============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 6 0.840 31.109 14.209 26.447 -99.200 -91.000 PHE 9 1.000 27.772 12.830 39.608 -99.200 -91.000 TYR 14 0.840 27.013 -0.896 40.095 -99.200 -91.000 TRP 21 1.040 25.867 10.075 21.960 -99.200 -91.000 TRP6 21 1.020 25.231 10.152 19.687 -99.200 -91.000 PHE 29 1.000 16.741 19.841 31.015 -99.200 -91.000 TRP 43 1.040 21.316 5.019 36.909 -99.200 -91.000 TRP6 43 1.020 21.220 6.146 34.844 -99.200 -91.000 HIS 44 0.900 17.011 11.260 39.523 -99.200 -91.000 TRP 47 1.040 15.517 12.459 28.697 -99.200 -91.000 TRP6 47 1.020 13.885 12.611 26.999 -99.200 -91.000 TRP 49 1.040 17.744 16.015 24.825 -99.200 -91.000 TRP6 49 1.020 19.503 17.551 24.561 -99.200 -91.000 TYR 59 0.840 23.448 4.191 26.492 -99.200 -91.000 TRP 84 1.040 13.455 -0.241 32.996 -99.200 -91.000 TRP6 84 1.020 11.908 0.843 31.580 -99.200 -91.000 TYR 86 0.840 12.293 7.416 29.957 -99.200 -91.000 TYR 97 0.840 20.766 -4.495 30.237 -99.200 -91.000 PHE 100 1.000 29.912 0.632 21.930 -99.200 -91.000 HIS 107 0.900 37.697 -0.550 18.970 -99.200 -91.000 TYR 110 0.840 35.537 6.227 21.943 -99.200 -91.000 TYR 114 0.840 30.534 -8.247 15.208 -99.200 -91.000 TRP 119 1.040 16.937 -0.849 21.687 -99.200 -91.000 TRP6 119 1.020 15.824 0.859 20.500 -99.200 -91.000 TYR 123 0.840 7.703 4.281 27.468 -99.200 -91.000 TRP 143 1.040 14.632 -10.902 23.807 -99.200 -91.000 TRP6 143 1.020 14.702 -9.115 25.340 -99.200 -91.000 TYR 146 0.840 14.249 -3.742 14.770 -99.200 -91.000 TYR 147 0.840 23.588 -7.251 10.407 -99.200 -91.000 TYR 149 0.840 27.445 -3.325 8.011 -99.200 -91.000 TYR 156 0.840 23.919 -9.052 14.847 -99.200 -91.000 PHE 158 1.000 19.388 -10.076 20.439 -99.200 -91.000 TYR 167 0.840 16.293 -8.535 31.293 -99.200 -91.000 PHE 174 1.000 19.672 -10.910 25.260 -99.200 -91.000 PHE 175 1.000 28.024 -10.452 23.807 -99.200 -91.000 TYR 177 0.840 19.613 -15.692 17.909 -99.200 -91.000 TYR 184 0.840 29.694 -11.699 18.560 -99.200 -91.000 TYR 190 0.840 40.067 -10.099 23.683 -99.200 -91.000 TYR 194 0.840 26.711 -6.342 31.341 -99.200 -91.000 PHE 196 1.000 19.055 -0.436 32.042 -99.200 -91.000 PHE 201 1.000 15.800 8.638 18.629 -99.200 -91.000 TRP 212 1.040 21.812 -2.080 35.220 -99.200 -91.000 TRP6 212 1.020 24.156 -1.952 34.971 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oa3A1 THR 2 HA -0.02 0.15 0.46 -0.75 4.39 4.23 1oa3A1 THR 2 HB 0.00 -0.04 0.02 -0.04 4.32 4.26 1oa3A1 THR 2 HG23 0.04 -0.01 -0.19 -0.04 1.22 1.02 1oa3A1 SER 3 H 0.22 0.55 0.32 -0.55 8.46 9.00 1oa3A1 SER 3 HA 0.11 0.09 0.55 -0.75 4.49 4.49 1oa3A1 SER 3 HB2 0.24 0.19 0.01 -0.04 3.95 4.35 1oa3A1 SER 3 HB3 0.12 -0.02 0.03 -0.04 3.93 4.03 1oa3A1 CYS 4 H 0.05 0.13 0.20 -0.55 8.50 8.34 1oa3A1 CYS 4 HA 0.10 0.28 1.12 -0.75 4.58 5.33 1oa3A1 CYS 4 HB2 0.02 -0.03 0.08 -0.04 2.97 2.99 1oa3A1 CYS 4 HB3 0.07 0.07 0.18 -0.04 2.97 3.25 1oa3A1 ASP 5 H 0.03 -0.01 0.07 -0.55 8.40 7.94 1oa3A1 ASP 5 HA 0.01 0.11 0.50 -0.75 4.63 4.49 1oa3A1 ASP 5 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.73 1oa3A1 ASP 5 HB3 0.01 -0.03 0.05 -0.04 2.70 2.68 1oa3A1 GLN 6 H -0.04 0.15 0.21 -0.55 8.47 8.24 1oa3A1 GLN 6 HA -0.15 0.14 0.30 -0.75 4.36 3.89 1oa3A1 GLN 6 HB2 -0.12 0.07 0.17 -0.04 2.15 2.23 1oa3A1 GLN 6 HB3 -0.17 -0.04 0.11 -0.04 2.02 1.88 1oa3A1 GLN 6 HG2 -1.80 -0.05 -0.31 -0.04 2.40 0.20 1oa3A1 GLN 6 HG3 -0.50 0.04 0.03 -0.04 2.39 1.92 1oa3A1 GLN 6 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1oa3A1 GLN 6 HE22 -0.16 0.33 -0.09 -0.04 7.69 7.72 1oa3A1 TYR 7 H 0.00 0.06 -0.24 -0.55 8.29 7.57 1oa3A1 TYR 7 HA -0.00 0.10 0.94 -0.75 4.56 4.84 1oa3A1 TYR 7 HB2 -0.01 -0.01 0.04 -0.04 3.06 3.03 1oa3A1 TYR 7 HB3 -0.02 0.05 0.15 -0.04 2.98 3.11 1oa3A1 TYR 7 HD2 0.01 -0.01 -0.03 -0.04 7.15 7.08 1oa3A1 TYR 7 HE2 0.05 0.01 -0.11 -0.04 6.85 6.76 1oa3A1 ALA 8 H -0.02 0.40 -0.24 -0.55 8.40 7.99 1oa3A1 ALA 8 HA -0.12 0.05 0.48 -0.75 4.34 4.00 1oa3A1 ALA 8 HB3 -0.13 0.00 0.03 -0.04 1.41 1.27 1oa3A1 THR 9 H -0.33 0.23 0.27 -0.55 8.28 7.90 1oa3A1 THR 9 HA -0.22 0.32 0.89 -0.75 4.39 4.63 1oa3A1 THR 9 HB -0.09 0.04 0.02 -0.04 4.32 4.25 1oa3A1 THR 9 HG23 -0.04 0.02 -0.19 -0.04 1.22 0.97 1oa3A1 PHE 10 H -0.04 0.67 0.35 -0.55 8.34 8.77 1oa3A1 PHE 10 HA -0.00 0.15 0.85 -0.75 4.62 4.86 1oa3A1 PHE 10 HB2 -0.04 -0.07 0.08 -0.04 3.15 3.08 1oa3A1 PHE 10 HB3 -0.00 0.05 0.01 -0.04 3.06 3.08 1oa3A1 PHE 10 HD2 -0.01 -0.01 -0.05 -0.04 7.28 7.16 1oa3A1 PHE 10 HE2 0.00 0.01 -0.07 -0.04 7.38 7.28 1oa3A1 PHE 10 HZ 0.01 0.07 -0.33 -0.04 7.32 7.03 1oa3A1 SER 11 H 0.13 0.21 0.18 -0.55 8.46 8.44 1oa3A1 SER 11 HA 0.08 0.31 1.08 -0.75 4.49 5.21 1oa3A1 SER 11 HB2 0.05 -0.04 0.07 -0.04 3.95 3.99 1oa3A1 SER 11 HB3 0.05 0.10 0.05 -0.04 3.93 4.08 1oa3A1 GLY 12 H 0.11 0.70 0.22 -0.55 8.43 8.91 1oa3A1 GLY 12 HA2 0.08 0.03 0.49 -0.51 4.01 4.10 1oa3A1 GLY 12 HA3 0.10 -0.03 0.36 -0.51 4.01 3.94 1oa3A1 ASN 13 H 0.06 0.09 0.15 -0.55 8.53 8.29 1oa3A1 ASN 13 HA 0.03 0.02 0.41 -0.75 4.76 4.47 1oa3A1 ASN 13 HB2 0.04 -0.02 0.26 -0.04 2.88 3.12 1oa3A1 ASN 13 HB3 0.11 0.10 0.10 -0.04 2.79 3.06 1oa3A1 ASN 13 HD21 1.12 -0.11 0.10 -0.04 7.03 8.09 1oa3A1 ASN 13 HD22 0.33 0.15 -0.14 -0.04 7.74 8.05 1oa3A1 GLY 14 H -0.13 0.13 0.30 -0.55 8.43 8.18 1oa3A1 GLY 14 HA2 -0.07 0.12 0.68 -0.51 4.01 4.23 1oa3A1 GLY 14 HA3 -0.22 -0.00 0.45 -0.51 4.01 3.72 1oa3A1 TYR 15 H 0.08 0.54 0.03 -0.55 8.29 8.39 1oa3A1 TYR 15 HA 0.09 0.35 1.11 -0.75 4.56 5.36 1oa3A1 TYR 15 HB2 0.06 0.04 0.12 -0.04 3.06 3.25 1oa3A1 TYR 15 HB3 0.06 -0.03 0.03 -0.04 2.98 3.00 1oa3A1 TYR 15 HD2 0.24 0.12 -0.08 -0.04 7.15 7.38 1oa3A1 TYR 15 HE2 0.06 -0.04 -0.25 -0.04 6.85 6.58 1oa3A1 ILE 16 H 0.12 0.57 0.36 -0.55 8.25 8.75 1oa3A1 ILE 16 HA 0.04 0.24 0.90 -0.75 4.18 4.60 1oa3A1 ILE 16 HB 0.01 -0.04 0.03 -0.04 1.89 1.84 1oa3A1 ILE 16 HG12 0.03 0.02 -0.09 -0.04 1.49 1.41 1oa3A1 ILE 16 HG13 0.05 -0.02 -0.43 -0.04 1.21 0.77 1oa3A1 ILE 16 HG23 -0.02 -0.01 -0.23 -0.04 0.93 0.63 1oa3A1 ILE 16 HD13 0.03 -0.01 -0.13 -0.04 0.88 0.73 1oa3A1 VAL 17 H -0.03 0.74 0.35 -0.55 8.24 8.76 1oa3A1 VAL 17 HA -0.53 0.27 1.03 -0.75 4.13 4.14 1oa3A1 VAL 17 HB 0.01 -0.04 0.13 -0.04 2.12 2.18 1oa3A1 VAL 17 HG13 -0.28 -0.00 -0.28 -0.04 0.97 0.36 1oa3A1 VAL 17 HG23 -0.44 -0.01 -0.12 -0.04 0.95 0.33 1oa3A1 SER 18 H -0.37 0.79 0.35 -0.55 8.46 8.69 1oa3A1 SER 18 HA -0.09 0.27 1.09 -0.75 4.49 5.00 1oa3A1 SER 18 HB2 -0.10 0.04 0.01 -0.04 3.95 3.85 1oa3A1 SER 18 HB3 -0.00 -0.05 -0.06 -0.04 3.93 3.78 1oa3A1 ASN 19 H -0.02 0.58 0.16 -0.55 8.53 8.70 1oa3A1 ASN 19 HA 0.05 0.02 0.43 -0.75 4.76 4.50 1oa3A1 ASN 19 HB2 0.02 -0.02 0.04 -0.04 2.88 2.88 1oa3A1 ASN 19 HB3 -0.02 0.04 -0.07 -0.04 2.79 2.71 1oa3A1 ASN 19 HD21 0.10 0.41 -0.13 -0.04 7.03 7.37 1oa3A1 ASN 19 HD22 0.03 0.34 -0.41 -0.04 7.74 7.65 1oa3A1 ASN 20 H 0.05 0.08 0.02 -0.55 8.53 8.13 1oa3A1 ASN 20 HA 0.22 0.01 0.34 -0.75 4.76 4.58 1oa3A1 ASN 20 HB2 0.13 -0.03 -0.16 -0.04 2.88 2.78 1oa3A1 ASN 20 HB3 0.10 0.30 -0.45 -0.04 2.79 2.70 1oa3A1 ASN 20 HD21 0.35 -0.04 -0.03 -0.04 7.03 7.28 1oa3A1 ASN 20 HD22 0.30 0.42 0.04 -0.04 7.74 8.47 1oa3A1 LEU 21 H -0.25 0.61 0.02 -0.55 8.37 8.21 1oa3A1 LEU 21 HA -0.18 0.10 0.67 -0.75 4.35 4.18 1oa3A1 LEU 21 HB2 -0.17 -0.09 0.24 -0.04 1.64 1.58 1oa3A1 LEU 21 HB3 -0.05 0.01 0.16 -0.04 1.64 1.72 1oa3A1 LEU 21 HG -0.03 0.03 -0.11 -0.04 1.64 1.49 1oa3A1 LEU 21 HD13 0.17 0.03 0.03 -0.04 0.93 1.12 1oa3A1 LEU 21 HD23 0.13 0.04 -0.17 -0.04 0.89 0.84 1oa3A1 TRP 22 H 0.08 0.40 -0.17 -0.55 7.97 7.73 1oa3A1 TRP 22 HA 0.02 0.02 0.06 -0.75 4.62 3.96 1oa3A1 TRP 22 HB2 0.02 -0.00 -0.01 -0.04 3.23 3.20 1oa3A1 TRP 22 HB3 0.10 -0.02 -0.04 -0.04 3.23 3.24 1oa3A1 TRP 22 HD1 0.03 0.11 -0.01 -0.04 7.22 7.31 1oa3A1 TRP 22 HE1 -0.05 0.05 -0.37 -0.04 10.20 9.79 1oa3A1 TRP 22 HE3 -0.07 -0.05 -0.37 -0.04 7.59 7.07 1oa3A1 TRP 22 HZ2 -0.16 -0.03 -0.17 -0.04 7.44 7.04 1oa3A1 TRP 22 HZ3 -0.08 -0.04 -0.09 -0.04 7.13 6.87 1oa3A1 TRP 22 HH2 -0.11 -0.05 -0.06 -0.04 7.19 6.92 1oa3A1 GLY 23 H -1.01 0.42 -0.39 -0.55 8.43 6.90 1oa3A1 GLY 23 HA2 -0.36 0.10 0.76 -0.51 4.01 4.00 1oa3A1 GLY 23 HA3 -1.23 0.20 0.28 -0.51 4.01 2.74 1oa3A1 ALA 24 H -0.33 0.38 -0.19 -0.55 8.40 7.72 1oa3A1 ALA 24 HA -0.71 0.07 0.28 -0.75 4.34 3.22 1oa3A1 ALA 24 HB3 0.02 -0.00 0.09 -0.04 1.41 1.48 1oa3A1 SER 25 H -0.12 0.10 -0.33 -0.55 8.46 7.56 1oa3A1 SER 25 HA -0.01 0.08 0.32 -0.75 4.49 4.13 1oa3A1 SER 25 HB2 -0.01 -0.02 0.08 -0.04 3.95 3.97 1oa3A1 SER 25 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.91 1oa3A1 ALA 26 H -0.23 0.47 -0.44 -0.55 8.40 7.66 1oa3A1 ALA 26 HA -0.07 0.01 0.51 -0.75 4.34 4.03 1oa3A1 ALA 26 HB3 -0.20 0.01 0.04 -0.04 1.41 1.21 1oa3A1 GLY 27 H -0.08 0.48 -0.25 -0.55 8.43 8.03 1oa3A1 GLY 27 HA2 0.04 -0.03 0.66 -0.51 4.01 4.18 1oa3A1 GLY 27 HA3 0.06 0.13 0.26 -0.51 4.01 3.95 1oa3A1 SER 28 H 0.22 0.55 0.38 -0.55 8.46 9.06 1oa3A1 SER 28 HA 0.19 0.19 0.98 -0.75 4.49 5.09 1oa3A1 SER 28 HB2 0.09 -0.07 0.12 -0.04 3.95 4.05 1oa3A1 SER 28 HB3 0.07 -0.02 0.05 -0.04 3.93 3.99 1oa3A1 GLY 29 H 0.03 0.26 0.23 -0.55 8.43 8.41 1oa3A1 GLY 29 HA2 -0.16 -0.07 0.34 -0.51 4.01 3.62 1oa3A1 GLY 29 HA3 -0.62 0.44 0.91 -0.51 4.01 4.22 1oa3A1 PHE 30 H -1.50 0.58 0.42 -0.55 8.34 7.28 1oa3A1 PHE 30 HA -0.42 0.14 0.76 -0.75 4.62 4.34 1oa3A1 PHE 30 HB2 -0.15 0.02 0.09 -0.04 3.15 3.06 1oa3A1 PHE 30 HB3 -0.23 0.04 -0.26 -0.04 3.06 2.58 1oa3A1 PHE 30 HD2 -0.15 0.01 -0.27 -0.04 7.28 6.83 1oa3A1 PHE 30 HE2 -0.10 -0.00 -0.20 -0.04 7.38 7.04 1oa3A1 PHE 30 HZ -0.12 0.01 -0.18 -0.04 7.32 6.99 1oa3A1 GLY 31 H 0.16 0.32 0.24 -0.55 8.43 8.61 1oa3A1 GLY 31 HA2 0.11 0.26 0.85 -0.51 4.01 4.72 1oa3A1 GLY 31 HA3 0.25 0.01 0.38 -0.51 4.01 4.14 1oa3A1 CYS 32 H 0.26 0.78 0.41 -0.55 8.50 9.40 1oa3A1 CYS 32 HA 0.15 0.23 1.02 -0.75 4.58 5.23 1oa3A1 CYS 32 HB2 0.19 -0.06 -0.02 -0.04 2.97 3.03 1oa3A1 CYS 32 HB3 0.12 0.03 -0.09 -0.04 2.97 2.99 1oa3A1 VAL 33 H 0.16 0.59 0.36 -0.55 8.24 8.80 1oa3A1 VAL 33 HA 0.18 0.27 1.12 -0.75 4.13 4.94 1oa3A1 VAL 33 HB 0.25 0.01 -0.11 -0.04 2.12 2.22 1oa3A1 VAL 33 HG13 0.23 0.01 -0.20 -0.04 0.97 0.97 1oa3A1 VAL 33 HG23 0.20 -0.01 -0.17 -0.04 0.95 0.93 1oa3A1 THR 34 H -0.05 0.67 0.30 -0.55 8.28 8.66 1oa3A1 THR 34 HA -0.15 0.22 0.94 -0.75 4.39 4.65 1oa3A1 THR 34 HB -1.21 -0.09 0.14 -0.04 4.32 3.12 1oa3A1 THR 34 HG23 -0.15 0.03 -0.22 -0.04 1.22 0.83 1oa3A1 SER 35 H -0.39 0.26 0.07 -0.55 8.46 7.85 1oa3A1 SER 35 HA 0.07 0.09 0.86 -0.75 4.49 4.76 1oa3A1 SER 35 HB2 0.01 -0.02 -0.02 -0.04 3.95 3.88 1oa3A1 SER 35 HB3 -0.37 0.04 0.09 -0.04 3.93 3.65 1oa3A1 VAL 36 H 0.09 0.51 0.34 -0.55 8.24 8.63 1oa3A1 VAL 36 HA -0.01 0.15 0.74 -0.75 4.13 4.25 1oa3A1 VAL 36 HB 0.09 0.06 -0.04 -0.04 2.12 2.18 1oa3A1 VAL 36 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.82 1oa3A1 VAL 36 HG23 0.10 -0.00 -0.16 -0.04 0.95 0.84 1oa3A1 SER 37 H 0.07 0.45 0.28 -0.55 8.46 8.72 1oa3A1 SER 37 HA 0.03 0.12 0.67 -0.75 4.49 4.56 1oa3A1 SER 37 HB2 0.04 0.10 -0.07 -0.04 3.95 3.98 1oa3A1 SER 37 HB3 0.05 0.00 0.08 -0.04 3.93 4.02 1oa3A1 LEU 38 H 0.06 0.16 0.06 -0.55 8.37 8.10 1oa3A1 LEU 38 HA 0.04 0.27 0.86 -0.75 4.35 4.77 1oa3A1 LEU 38 HB2 0.10 -0.01 -0.02 -0.04 1.64 1.67 1oa3A1 LEU 38 HB3 0.20 0.10 0.12 -0.04 1.64 2.02 1oa3A1 LEU 38 HG 0.05 0.07 -0.00 -0.04 1.64 1.72 1oa3A1 LEU 38 HD13 -0.03 0.01 -0.18 -0.04 0.93 0.69 1oa3A1 LEU 38 HD23 0.09 0.02 -0.27 -0.04 0.89 0.69 1oa3A1 ASN 39 H 0.07 0.13 -0.08 -0.55 8.53 8.10 1oa3A1 ASN 39 HA 0.12 0.11 0.96 -0.75 4.76 5.19 1oa3A1 ASN 39 HB2 0.06 0.02 0.09 -0.04 2.88 3.00 1oa3A1 ASN 39 HB3 0.06 -0.06 0.08 -0.04 2.79 2.83 1oa3A1 ASN 39 HD21 0.04 -0.00 -0.06 -0.04 7.03 6.96 1oa3A1 ASN 39 HD22 0.05 0.00 -0.16 -0.04 7.74 7.59 1oa3A1 GLY 40 H 0.16 0.16 0.06 -0.55 8.43 8.26 1oa3A1 GLY 40 HA2 0.10 -0.02 0.37 -0.51 4.01 3.95 1oa3A1 GLY 40 HA3 0.08 0.10 0.62 -0.51 4.01 4.30 1oa3A1 ALA 41 H 0.08 0.30 0.03 -0.55 8.40 8.26 1oa3A1 ALA 41 HA 0.10 0.20 0.76 -0.75 4.34 4.65 1oa3A1 ALA 41 HB3 0.04 -0.03 -0.01 -0.04 1.41 1.37 1oa3A1 ALA 42 H -0.11 0.62 0.32 -0.55 8.40 8.68 1oa3A1 ALA 42 HA -0.13 0.30 1.03 -0.75 4.34 4.79 1oa3A1 ALA 42 HB3 -0.41 -0.01 0.03 -0.04 1.41 0.98 1oa3A1 SER 43 H 0.10 0.65 0.35 -0.55 8.46 9.02 1oa3A1 SER 43 HA 0.17 0.33 0.72 -0.75 4.49 4.95 1oa3A1 SER 43 HB2 0.08 0.13 0.02 -0.04 3.95 4.14 1oa3A1 SER 43 HB3 0.08 -0.18 0.20 -0.04 3.93 3.99 1oa3A1 TRP 44 H 0.03 0.66 0.34 -0.55 7.97 8.46 1oa3A1 TRP 44 HA -0.04 0.06 0.74 -0.75 4.62 4.63 1oa3A1 TRP 44 HB2 -0.07 0.12 0.11 -0.04 3.23 3.35 1oa3A1 TRP 44 HB3 -0.04 -0.01 -0.19 -0.04 3.23 2.94 1oa3A1 TRP 44 HD1 -0.02 -0.04 -0.37 -0.04 7.22 6.76 1oa3A1 TRP 44 HE1 -0.12 0.01 -0.12 -0.04 10.20 9.93 1oa3A1 TRP 44 HE3 -0.06 0.09 -0.31 -0.04 7.59 7.26 1oa3A1 TRP 44 HZ2 -0.31 0.11 -0.04 -0.04 7.44 7.15 1oa3A1 TRP 44 HZ3 -0.09 -0.00 -0.29 -0.04 7.13 6.71 1oa3A1 TRP 44 HH2 -0.30 0.16 -0.33 -0.04 7.19 6.68 1oa3A1 HIS 45 H -0.07 0.54 0.38 -0.55 8.41 8.72 1oa3A1 HIS 45 HA -0.60 0.22 0.83 -0.75 4.63 4.32 1oa3A1 HIS 45 HB2 -0.16 0.08 0.03 -0.04 3.26 3.17 1oa3A1 HIS 45 HB3 -0.18 -0.05 0.08 -0.04 3.20 3.01 1oa3A1 HIS 45 HD2 -0.03 -0.02 -0.19 -0.04 6.97 6.69 1oa3A1 HIS 45 HE1 0.00 0.01 -0.11 -0.04 7.75 7.60 1oa3A1 ALA 46 H -0.20 0.62 0.35 -0.55 8.40 8.62 1oa3A1 ALA 46 HA 0.21 0.25 1.08 -0.75 4.34 5.12 1oa3A1 ALA 46 HB3 0.17 -0.01 0.05 -0.04 1.41 1.58 1oa3A1 ASP 47 H 0.22 0.79 0.41 -0.55 8.40 9.27 1oa3A1 ASP 47 HA -0.05 0.28 1.18 -0.75 4.63 5.29 1oa3A1 ASP 47 HB2 0.20 -0.05 0.06 -0.04 2.71 2.88 1oa3A1 ASP 47 HB3 0.12 0.02 0.02 -0.04 2.70 2.81 1oa3A1 TRP 48 H -0.51 0.63 0.41 -0.55 7.97 7.95 1oa3A1 TRP 48 HA -0.86 0.11 0.57 -0.75 4.62 3.68 1oa3A1 TRP 48 HB2 -0.34 0.09 0.08 -0.04 3.23 3.01 1oa3A1 TRP 48 HB3 -0.04 0.04 -0.02 -0.04 3.23 3.16 1oa3A1 TRP 48 HD1 0.06 -0.03 -0.46 -0.04 7.22 6.74 1oa3A1 TRP 48 HE1 0.30 -0.03 -0.29 -0.04 10.20 10.13 1oa3A1 TRP 48 HE3 -0.03 0.05 -0.56 -0.04 7.59 7.01 1oa3A1 TRP 48 HZ2 -0.06 -0.02 -0.31 -0.04 7.44 7.01 1oa3A1 TRP 48 HZ3 0.07 0.03 -0.87 -0.04 7.13 6.32 1oa3A1 TRP 48 HH2 -0.02 -0.01 -0.31 -0.04 7.19 6.80 1oa3A1 GLN 49 H -1.23 0.60 0.31 -0.55 8.47 7.60 1oa3A1 GLN 49 HA -0.15 0.23 0.85 -0.75 4.36 4.54 1oa3A1 GLN 49 HB2 -0.38 -0.00 -0.00 -0.04 2.15 1.72 1oa3A1 GLN 49 HB3 -0.58 -0.09 0.15 -0.04 2.02 1.46 1oa3A1 GLN 49 HG2 -0.10 0.05 -0.10 -0.04 2.40 2.21 1oa3A1 GLN 49 HG3 -0.10 0.04 0.11 -0.04 2.39 2.40 1oa3A1 GLN 49 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.87 1oa3A1 GLN 49 HE22 -0.00 0.03 -0.07 -0.04 7.69 7.61 1oa3A1 TRP 50 H 0.29 0.64 0.32 -0.55 7.97 8.67 1oa3A1 TRP 50 HA -0.00 0.29 1.00 -0.75 4.62 5.16 1oa3A1 TRP 50 HB2 -0.02 -0.09 -0.15 -0.04 3.23 2.94 1oa3A1 TRP 50 HB3 -0.07 0.19 -0.05 -0.04 3.23 3.26 1oa3A1 TRP 50 HD1 -0.44 -0.08 -0.37 -0.04 7.22 6.29 1oa3A1 TRP 50 HE1 -0.27 -0.05 -0.20 -0.04 10.20 9.64 1oa3A1 TRP 50 HE3 -0.07 0.05 -0.34 -0.04 7.59 7.19 1oa3A1 TRP 50 HZ2 -0.13 -0.06 -0.31 -0.04 7.44 6.89 1oa3A1 TRP 50 HZ3 -0.06 0.12 -0.30 -0.04 7.13 6.85 1oa3A1 TRP 50 HH2 -0.08 -0.04 -0.15 -0.04 7.19 6.88 1oa3A1 SER 51 H 0.27 0.56 0.44 -0.55 8.46 9.19 1oa3A1 SER 51 HA 0.14 0.08 0.86 -0.75 4.49 4.81 1oa3A1 SER 51 HB2 0.08 -0.07 0.18 -0.04 3.95 4.10 1oa3A1 SER 51 HB3 0.09 0.00 -0.01 -0.04 3.93 3.96 1oa3A1 GLY 52 H 0.07 0.03 0.14 -0.55 8.43 8.13 1oa3A1 GLY 52 HA2 0.04 -0.08 0.41 -0.51 4.01 3.87 1oa3A1 GLY 52 HA3 0.05 0.14 0.61 -0.51 4.01 4.31 1oa3A1 GLY 53 H 0.01 0.04 0.21 -0.55 8.43 8.16 1oa3A1 GLY 53 HA2 -0.00 -0.08 0.39 -0.51 4.01 3.81 1oa3A1 GLY 53 HA3 -0.04 0.29 0.41 -0.51 4.01 4.16 1oa3A1 GLN 54 H 0.03 0.01 -0.07 -0.55 8.47 7.89 1oa3A1 GLN 54 HA 0.06 0.12 0.09 -0.75 4.36 3.87 1oa3A1 GLN 54 HB2 0.02 -0.05 0.08 -0.04 2.15 2.16 1oa3A1 GLN 54 HB3 0.02 -0.01 0.01 -0.04 2.02 1.99 1oa3A1 GLN 54 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.32 1oa3A1 GLN 54 HG3 -0.01 0.03 -0.10 -0.04 2.39 2.28 1oa3A1 GLN 54 HE21 0.03 -0.00 0.00 -0.04 6.97 6.96 1oa3A1 GLN 54 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 1oa3A1 ASN 55 H 0.05 0.00 -0.32 -0.55 8.53 7.72 1oa3A1 ASN 55 HA 0.09 0.22 0.85 -0.75 4.76 5.16 1oa3A1 ASN 55 HB2 0.05 -0.03 0.00 -0.04 2.88 2.86 1oa3A1 ASN 55 HB3 0.05 0.02 0.13 -0.04 2.79 2.96 1oa3A1 ASN 55 HD21 -0.00 0.00 -0.07 -0.04 7.03 6.92 1oa3A1 ASN 55 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.67 1oa3A1 ASN 56 H 0.10 0.72 -0.19 -0.55 8.53 8.62 1oa3A1 ASN 56 HA 0.03 0.06 0.88 -0.75 4.76 4.99 1oa3A1 ASN 56 HB2 -0.11 0.14 0.12 -0.04 2.88 2.99 1oa3A1 ASN 56 HB3 -0.14 0.07 -0.03 -0.04 2.79 2.64 1oa3A1 ASN 56 HD21 0.03 -0.05 -0.10 -0.04 7.03 6.87 1oa3A1 ASN 56 HD22 0.04 0.08 -0.03 -0.04 7.74 7.80 1oa3A1 VAL 57 H -0.21 0.07 0.06 -0.55 8.24 7.61 1oa3A1 VAL 57 HA -1.13 0.20 0.43 -0.75 4.13 2.87 1oa3A1 VAL 57 HB -0.09 -0.06 0.05 -0.04 2.12 1.98 1oa3A1 VAL 57 HG13 -0.41 -0.04 -0.16 -0.04 0.97 0.31 1oa3A1 VAL 57 HG23 -0.48 0.00 -0.09 -0.04 0.95 0.34 1oa3A1 LYS 58 H -0.94 0.63 0.30 -0.55 8.42 7.86 1oa3A1 LYS 58 HA -1.06 0.21 0.49 -0.75 4.32 3.19 1oa3A1 LYS 58 HB2 -1.65 -0.03 -0.09 -0.04 1.87 0.05 1oa3A1 LYS 58 HB3 -2.24 -0.11 -0.17 -0.04 1.79 -0.77 1oa3A1 LYS 58 HG2 -0.83 0.19 0.05 -0.04 1.46 0.84 1oa3A1 LYS 58 HG3 -1.31 -0.07 -0.14 -0.04 1.46 -0.11 1oa3A1 LYS 58 HD2 -0.86 -0.09 -0.19 -0.04 1.69 0.50 1oa3A1 LYS 58 HD3 -0.64 0.01 -0.35 -0.04 1.68 0.65 1oa3A1 LYS 58 HE2 -0.17 -0.12 -0.19 -0.04 2.99 2.48 1oa3A1 LYS 58 HE3 -0.20 -0.10 -0.61 -0.04 2.99 2.04 1oa3A1 SER 59 H -0.83 0.32 0.06 -0.55 8.46 7.46 1oa3A1 SER 59 HA -0.84 -0.10 0.57 -0.75 4.49 3.36 1oa3A1 SER 59 HB2 -0.15 0.18 -0.00 -0.04 3.95 3.93 1oa3A1 SER 59 HB3 -0.37 0.06 -0.28 -0.04 3.93 3.30 1oa3A1 TYR 60 H 0.19 0.62 0.12 -0.55 8.29 8.68 1oa3A1 TYR 60 HA -0.07 0.31 0.45 -0.75 4.56 4.50 1oa3A1 TYR 60 HB2 0.21 0.00 -0.07 -0.04 3.06 3.16 1oa3A1 TYR 60 HB3 0.21 -0.03 0.05 -0.04 2.98 3.17 1oa3A1 TYR 60 HD2 -0.05 0.01 -0.33 -0.04 7.15 6.75 1oa3A1 TYR 60 HE2 -0.16 -0.01 -0.34 -0.04 6.85 6.30 1oa3A1 GLN 61 H -0.07 0.14 0.01 -0.55 8.47 8.01 1oa3A1 GLN 61 HA -0.06 0.31 0.58 -0.75 4.36 4.44 1oa3A1 GLN 61 HB2 0.09 -0.10 0.14 -0.04 2.15 2.24 1oa3A1 GLN 61 HB3 0.24 -0.04 0.04 -0.04 2.02 2.22 1oa3A1 GLN 61 HG2 0.10 -0.02 0.07 -0.04 2.40 2.50 1oa3A1 GLN 61 HG3 0.03 0.02 0.02 -0.04 2.39 2.43 1oa3A1 GLN 61 HE21 0.29 0.13 0.10 -0.04 6.97 7.45 1oa3A1 GLN 61 HE22 0.19 -0.05 -0.22 -0.04 7.69 7.57 1oa3A1 ASN 62 H -0.34 0.54 0.35 -0.55 8.53 8.54 1oa3A1 ASN 62 HA -0.34 0.11 0.85 -0.75 4.76 4.63 1oa3A1 ASN 62 HB2 -0.54 -0.02 -0.13 -0.04 2.88 2.14 1oa3A1 ASN 62 HB3 -1.27 0.02 -0.61 -0.04 2.79 0.89 1oa3A1 ASN 62 HD21 -0.05 -0.12 -0.11 -0.04 7.03 6.71 1oa3A1 ASN 62 HD22 -0.27 0.57 -0.04 -0.04 7.74 7.97 1oa3A1 VAL 63 H -0.59 0.68 0.41 -0.55 8.24 8.19 1oa3A1 VAL 63 HA -0.61 0.32 1.04 -0.75 4.13 4.12 1oa3A1 VAL 63 HB -1.44 -0.06 0.03 -0.04 2.12 0.61 1oa3A1 VAL 63 HG13 -0.79 0.02 0.01 -0.04 0.97 0.17 1oa3A1 VAL 63 HG23 -0.15 0.00 -0.06 -0.04 0.95 0.70 1oa3A1 GLN 64 H -0.08 0.52 0.40 -0.55 8.47 8.76 1oa3A1 GLN 64 HA 0.13 0.20 0.79 -0.75 4.36 4.73 1oa3A1 GLN 64 HB2 0.18 0.03 0.08 -0.04 2.15 2.40 1oa3A1 GLN 64 HB3 0.03 -0.05 -0.16 -0.04 2.02 1.80 1oa3A1 GLN 64 HG2 0.01 0.01 -0.04 -0.04 2.40 2.34 1oa3A1 GLN 64 HG3 0.09 0.06 -0.30 -0.04 2.39 2.20 1oa3A1 GLN 64 HE21 0.09 -0.01 -0.12 -0.04 6.97 6.89 1oa3A1 GLN 64 HE22 0.02 -0.01 -0.16 -0.04 7.69 7.50 1oa3A1 ILE 65 H 0.31 0.36 0.27 -0.55 8.25 8.65 1oa3A1 ILE 65 HA 0.10 0.33 1.17 -0.75 4.18 5.03 1oa3A1 ILE 65 HB -0.02 0.08 0.14 -0.04 1.89 2.05 1oa3A1 ILE 65 HG12 0.16 0.04 0.09 -0.04 1.49 1.75 1oa3A1 ILE 65 HG13 0.17 -0.00 -0.18 -0.04 1.21 1.15 1oa3A1 ILE 65 HG23 -0.02 0.03 -0.04 -0.04 0.93 0.86 1oa3A1 ILE 65 HD13 0.04 -0.01 -0.21 -0.04 0.88 0.66 1oa3A1 ASN 66 H -0.00 0.47 0.30 -0.55 8.53 8.75 1oa3A1 ASN 66 HA 0.06 0.06 0.65 -0.75 4.76 4.77 1oa3A1 ASN 66 HB2 -0.00 -0.01 0.19 -0.04 2.88 3.02 1oa3A1 ASN 66 HB3 0.02 -0.03 0.03 -0.04 2.79 2.77 1oa3A1 ASN 66 HD21 0.02 0.02 -0.15 -0.04 7.03 6.88 1oa3A1 ASN 66 HD22 -0.00 -0.03 0.05 -0.04 7.74 7.72 1oa3A1 ILE 67 H 0.07 0.16 0.02 -0.55 8.25 7.95 1oa3A1 ILE 67 HA 0.06 0.15 0.75 -0.75 4.18 4.39 1oa3A1 ILE 67 HB 0.10 0.08 0.09 -0.04 1.89 2.12 1oa3A1 ILE 67 HG12 0.14 0.03 -0.30 -0.04 1.49 1.32 1oa3A1 ILE 67 HG13 0.14 0.10 -0.42 -0.04 1.21 0.99 1oa3A1 ILE 67 HG23 0.09 0.01 -0.12 -0.04 0.93 0.87 1oa3A1 ILE 67 HD13 0.20 0.01 -0.39 -0.04 0.88 0.66 1oa3A1 PRO 68 HA 0.02 0.06 0.38 -0.51 4.44 4.39 1oa3A1 PRO 68 HB2 0.02 0.02 0.02 -0.04 2.28 2.29 1oa3A1 PRO 68 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 1oa3A1 PRO 68 HG2 0.02 0.04 0.02 -0.04 2.03 2.07 1oa3A1 PRO 68 HG3 0.02 0.02 0.02 -0.04 2.03 2.05 1oa3A1 PRO 68 HD2 0.03 0.16 0.01 -0.04 3.68 3.84 1oa3A1 PRO 68 HD3 0.03 0.01 -0.45 -0.04 3.65 3.20 1oa3A1 GLN 69 H 0.03 0.12 -0.25 -0.55 8.47 7.83 1oa3A1 GLN 69 HA 0.02 0.14 0.87 -0.75 4.36 4.64 1oa3A1 GLN 69 HB2 0.03 -0.05 0.08 -0.04 2.15 2.16 1oa3A1 GLN 69 HB3 0.03 0.05 -0.05 -0.04 2.02 2.01 1oa3A1 GLN 69 HG2 0.01 -0.04 -0.25 -0.04 2.40 2.08 1oa3A1 GLN 69 HG3 0.02 -0.03 -0.04 -0.04 2.39 2.29 1oa3A1 GLN 69 HE21 0.00 -0.01 -0.00 -0.04 6.97 6.92 1oa3A1 GLN 69 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 1oa3A1 LYS 70 H 0.01 0.15 0.13 -0.55 8.42 8.16 1oa3A1 LYS 70 HA 0.09 0.14 0.47 -0.75 4.32 4.27 1oa3A1 LYS 70 HB2 -0.08 -0.09 0.08 -0.04 1.87 1.74 1oa3A1 LYS 70 HB3 0.10 -0.03 -0.03 -0.04 1.79 1.79 1oa3A1 LYS 70 HG2 -0.01 -0.04 0.09 -0.04 1.46 1.46 1oa3A1 LYS 70 HG3 -0.02 0.16 0.07 -0.04 1.46 1.63 1oa3A1 LYS 70 HD2 0.08 0.18 0.07 -0.04 1.69 1.98 1oa3A1 LYS 70 HD3 0.06 -0.04 -0.22 -0.04 1.68 1.43 1oa3A1 LYS 70 HE2 0.04 -0.03 0.04 -0.04 2.99 2.99 1oa3A1 LYS 70 HE3 0.07 0.07 0.10 -0.04 2.99 3.20 1oa3A1 ARG 71 H 0.15 0.25 0.26 -0.55 8.46 8.57 1oa3A1 ARG 71 HA 0.18 0.14 0.81 -0.75 4.34 4.71 1oa3A1 ARG 71 HB2 0.04 -0.02 0.01 -0.04 1.90 1.88 1oa3A1 ARG 71 HB3 0.01 0.00 -0.00 -0.04 1.80 1.77 1oa3A1 ARG 71 HG2 0.06 0.01 -0.15 -0.04 1.67 1.55 1oa3A1 ARG 71 HG3 0.07 0.14 -0.44 -0.04 1.67 1.39 1oa3A1 ARG 71 HD2 0.03 -0.01 -0.07 -0.04 3.22 3.13 1oa3A1 ARG 71 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 1oa3A1 THR 72 H -0.19 0.12 0.11 -0.55 8.28 7.77 1oa3A1 THR 72 HA -0.46 0.25 0.57 -0.75 4.39 3.99 1oa3A1 THR 72 HB -0.33 0.12 0.03 -0.04 4.32 4.10 1oa3A1 THR 72 HG23 -0.70 0.04 -0.09 -0.04 1.22 0.43 1oa3A1 VAL 73 H -0.26 0.68 0.36 -0.55 8.24 8.46 1oa3A1 VAL 73 HA -0.24 0.03 0.41 -0.75 4.13 3.57 1oa3A1 VAL 73 HB -0.22 0.04 0.24 -0.04 2.12 2.14 1oa3A1 VAL 73 HG13 -0.29 -0.01 -0.13 -0.04 0.97 0.50 1oa3A1 VAL 73 HG23 -0.54 0.06 -0.03 -0.04 0.95 0.40 1oa3A1 ASN 74 H -0.15 0.37 -0.13 -0.55 8.53 8.07 1oa3A1 ASN 74 HA -0.06 0.09 0.34 -0.75 4.76 4.37 1oa3A1 ASN 74 HB2 -0.11 0.00 -0.07 -0.04 2.88 2.66 1oa3A1 ASN 74 HB3 -0.06 0.04 -0.11 -0.04 2.79 2.62 1oa3A1 ASN 74 HD21 -0.06 -0.02 -0.07 -0.04 7.03 6.84 1oa3A1 ASN 74 HD22 -0.08 0.02 -0.09 -0.04 7.74 7.55 1oa3A1 SER 75 H -0.11 0.12 -0.50 -0.55 8.46 7.43 1oa3A1 SER 75 HA -0.04 0.06 0.44 -0.75 4.49 4.20 1oa3A1 SER 75 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.92 1oa3A1 SER 75 HB3 -0.07 -0.08 0.06 -0.04 3.93 3.79 1oa3A1 ILE 76 H -0.06 0.32 -0.30 -0.55 8.25 7.66 1oa3A1 ILE 76 HA -0.00 0.01 0.52 -0.75 4.18 3.95 1oa3A1 ILE 76 HB -0.04 0.12 0.10 -0.04 1.89 2.03 1oa3A1 ILE 76 HG12 0.01 -0.04 -0.06 -0.04 1.49 1.36 1oa3A1 ILE 76 HG13 -0.03 0.05 -0.12 -0.04 1.21 1.07 1oa3A1 ILE 76 HG23 0.03 -0.05 -0.15 -0.04 0.93 0.71 1oa3A1 ILE 76 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.67 1oa3A1 GLY 77 H 0.01 0.36 0.20 -0.55 8.43 8.45 1oa3A1 GLY 77 HA2 0.00 0.11 0.51 -0.51 4.01 4.12 1oa3A1 GLY 77 HA3 0.00 -0.05 0.36 -0.51 4.01 3.81 1oa3A1 SER 78 H 0.02 0.41 0.11 -0.55 8.46 8.45 1oa3A1 SER 78 HA 0.03 0.05 0.58 -0.75 4.49 4.39 1oa3A1 SER 78 HB2 0.02 -0.07 0.06 -0.04 3.95 3.92 1oa3A1 SER 78 HB3 0.02 0.14 -0.16 -0.04 3.93 3.89 1oa3A1 MET 79 H 0.06 -0.02 0.05 -0.55 8.47 8.01 1oa3A1 MET 79 HA 0.16 0.50 1.01 -0.75 4.52 5.43 1oa3A1 MET 79 HB2 0.07 -0.35 0.16 -0.04 2.15 1.98 1oa3A1 MET 79 HB3 0.11 0.08 0.20 -0.04 2.03 2.39 1oa3A1 MET 79 HG2 0.11 0.12 0.07 -0.04 2.63 2.89 1oa3A1 MET 79 HG3 0.07 -0.04 -0.44 -0.04 2.56 2.11 1oa3A1 MET 79 HE3 -0.20 0.01 -0.04 -0.04 2.10 1.83 1oa3A1 PRO 80 HA 0.03 0.18 0.70 -0.51 4.44 4.85 1oa3A1 PRO 80 HB2 -0.02 0.06 -0.02 -0.04 2.28 2.26 1oa3A1 PRO 80 HB3 0.00 0.00 0.09 -0.04 2.02 2.08 1oa3A1 PRO 80 HG2 -0.01 0.03 -0.02 -0.04 2.03 1.99 1oa3A1 PRO 80 HG3 0.00 0.04 -0.03 -0.04 2.03 2.01 1oa3A1 PRO 80 HD2 0.06 0.30 -0.06 -0.04 3.68 3.95 1oa3A1 PRO 80 HD3 0.04 -0.05 -0.28 -0.04 3.65 3.33 1oa3A1 THR 81 H -0.01 0.61 0.44 -0.55 8.28 8.77 1oa3A1 THR 81 HA -0.21 0.15 0.54 -0.75 4.39 4.12 1oa3A1 THR 81 HB 0.01 0.05 0.01 -0.04 4.32 4.35 1oa3A1 THR 81 HG23 0.10 -0.05 -0.13 -0.04 1.22 1.10 1oa3A1 THR 82 H -0.26 0.43 0.35 -0.55 8.28 8.25 1oa3A1 THR 82 HA 0.02 0.29 0.98 -0.75 4.39 4.92 1oa3A1 THR 82 HB 0.01 0.09 0.15 -0.04 4.32 4.53 1oa3A1 THR 82 HG23 -0.05 -0.02 -0.10 -0.04 1.22 1.01 1oa3A1 ALA 83 H 0.21 0.64 0.36 -0.55 8.40 9.06 1oa3A1 ALA 83 HA 0.22 0.26 0.94 -0.75 4.34 5.01 1oa3A1 ALA 83 HB3 0.23 -0.00 -0.06 -0.04 1.41 1.54 1oa3A1 SER 84 H 0.24 0.70 0.35 -0.55 8.46 9.20 1oa3A1 SER 84 HA 0.09 0.36 1.02 -0.75 4.49 5.20 1oa3A1 SER 84 HB2 0.10 -0.09 0.21 -0.04 3.95 4.12 1oa3A1 SER 84 HB3 0.04 0.02 0.10 -0.04 3.93 4.05 1oa3A1 TRP 85 H -0.21 0.69 0.37 -0.55 7.97 8.27 1oa3A1 TRP 85 HA -0.01 0.14 1.06 -0.75 4.62 5.06 1oa3A1 TRP 85 HB2 -0.01 0.04 0.04 -0.04 3.23 3.27 1oa3A1 TRP 85 HB3 0.15 -0.04 -0.20 -0.04 3.23 3.11 1oa3A1 TRP 85 HD1 0.26 -0.06 -0.24 -0.04 7.22 7.14 1oa3A1 TRP 85 HE1 0.27 0.26 -0.11 -0.04 10.20 10.58 1oa3A1 TRP 85 HE3 0.04 0.01 -0.41 -0.04 7.59 7.19 1oa3A1 TRP 85 HZ2 0.18 0.08 -0.57 -0.04 7.44 7.09 1oa3A1 TRP 85 HZ3 0.42 -0.06 -0.15 -0.04 7.13 7.29 1oa3A1 TRP 85 HH2 0.25 -0.06 -0.13 -0.04 7.19 7.21 1oa3A1 SER 86 H 0.23 0.62 0.38 -0.55 8.46 9.14 1oa3A1 SER 86 HA -0.00 0.05 0.53 -0.75 4.49 4.31 1oa3A1 SER 86 HB2 -0.01 0.06 0.11 -0.04 3.95 4.07 1oa3A1 SER 86 HB3 -0.10 0.10 0.02 -0.04 3.93 3.91 1oa3A1 TYR 87 H 0.38 0.14 0.16 -0.55 8.29 8.42 1oa3A1 TYR 87 HA 0.08 0.29 1.07 -0.75 4.56 5.24 1oa3A1 TYR 87 HB2 0.29 -0.05 0.02 -0.04 3.06 3.27 1oa3A1 TYR 87 HB3 -0.17 -0.00 -0.16 -0.04 2.98 2.60 1oa3A1 TYR 87 HD2 0.10 0.01 -0.12 -0.04 7.15 7.09 1oa3A1 TYR 87 HE2 0.05 0.05 -0.33 -0.04 6.85 6.58 1oa3A1 SER 88 H 0.17 0.56 0.39 -0.55 8.46 9.03 1oa3A1 SER 88 HA -0.03 0.13 0.67 -0.75 4.49 4.51 1oa3A1 SER 88 HB2 -0.04 0.05 -0.04 -0.04 3.95 3.88 1oa3A1 SER 88 HB3 -0.06 -0.02 0.08 -0.04 3.93 3.89 1oa3A1 GLY 89 H -0.10 0.27 0.21 -0.55 8.43 8.27 1oa3A1 GLY 89 HA2 -0.17 0.00 0.28 -0.51 4.01 3.62 1oa3A1 GLY 89 HA3 -0.23 0.24 0.85 -0.51 4.01 4.37 1oa3A1 SER 90 H -0.20 0.72 0.36 -0.55 8.46 8.80 1oa3A1 SER 90 HA -0.07 0.15 1.01 -0.75 4.49 4.82 1oa3A1 SER 90 HB2 -0.08 -0.01 0.11 -0.04 3.95 3.93 1oa3A1 SER 90 HB3 -0.05 0.02 0.03 -0.04 3.93 3.89 1oa3A1 ASP 91 H -0.03 0.17 0.17 -0.55 8.40 8.16 1oa3A1 ASP 91 HA 0.01 0.04 0.31 -0.75 4.63 4.24 1oa3A1 ASP 91 HB2 0.02 0.07 -0.06 -0.04 2.71 2.71 1oa3A1 ASP 91 HB3 0.04 0.03 0.18 -0.04 2.70 2.90 1oa3A1 ILE 92 H -0.04 -0.00 -0.28 -0.55 8.25 7.38 1oa3A1 ILE 92 HA 0.15 0.14 0.21 -0.75 4.18 3.92 1oa3A1 ILE 92 HB -0.13 -0.06 -0.04 -0.04 1.89 1.62 1oa3A1 ILE 92 HG12 -0.26 0.19 -0.17 -0.04 1.49 1.21 1oa3A1 ILE 92 HG13 -0.17 -0.13 -0.35 -0.04 1.21 0.51 1oa3A1 ILE 92 HG23 -0.12 -0.00 -0.31 -0.04 0.93 0.45 1oa3A1 ILE 92 HD13 -0.45 -0.01 -0.34 -0.04 0.88 0.04 1oa3A1 ARG 93 H 0.28 0.61 0.26 -0.55 8.46 9.06 1oa3A1 ARG 93 HA 0.10 0.32 0.80 -0.75 4.34 4.81 1oa3A1 ARG 93 HB2 0.13 -0.06 0.35 -0.04 1.90 2.29 1oa3A1 ARG 93 HB3 -0.00 -0.02 0.18 -0.04 1.80 1.92 1oa3A1 ARG 93 HG2 0.03 -0.17 0.14 -0.04 1.67 1.63 1oa3A1 ARG 93 HG3 0.07 0.12 -0.28 -0.04 1.67 1.54 1oa3A1 ARG 93 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 1oa3A1 ARG 93 HD3 0.05 0.03 0.02 -0.04 3.22 3.28 1oa3A1 ALA 94 H 0.13 0.53 0.12 -0.55 8.40 8.64 1oa3A1 ALA 94 HA 0.12 0.23 0.71 -0.75 4.34 4.64 1oa3A1 ALA 94 HB3 0.03 -0.01 -0.23 -0.04 1.41 1.15 1oa3A1 ASN 95 H -0.16 0.42 0.18 -0.55 8.53 8.43 1oa3A1 ASN 95 HA -0.11 0.16 0.80 -0.75 4.76 4.86 1oa3A1 ASN 95 HB2 -0.95 0.13 0.13 -0.04 2.88 2.14 1oa3A1 ASN 95 HB3 -0.84 0.02 -0.08 -0.04 2.79 1.85 1oa3A1 ASN 95 HD21 -0.82 -0.01 -0.12 -0.04 7.03 6.05 1oa3A1 ASN 95 HD22 -2.59 0.04 -0.14 -0.04 7.74 5.01 1oa3A1 VAL 96 H -0.27 0.63 0.14 -0.55 8.24 8.18 1oa3A1 VAL 96 HA -0.52 0.30 0.67 -0.75 4.13 3.83 1oa3A1 VAL 96 HB -0.77 -0.16 0.09 -0.04 2.12 1.24 1oa3A1 VAL 96 HG13 -1.44 0.01 -0.15 -0.04 0.97 -0.65 1oa3A1 VAL 96 HG23 -0.65 0.00 -0.28 -0.04 0.95 -0.01 1oa3A1 ALA 97 H -0.56 0.78 0.27 -0.55 8.40 8.34 1oa3A1 ALA 97 HA -0.09 0.16 1.12 -0.75 4.34 4.78 1oa3A1 ALA 97 HB3 -0.48 0.01 -0.22 -0.04 1.41 0.67 1oa3A1 TYR 98 H 0.32 0.52 0.39 -0.55 8.29 8.97 1oa3A1 TYR 98 HA 0.30 0.29 0.96 -0.75 4.56 5.35 1oa3A1 TYR 98 HB2 0.04 -0.15 0.17 -0.04 3.06 3.07 1oa3A1 TYR 98 HB3 0.17 0.04 0.01 -0.04 2.98 3.16 1oa3A1 TYR 98 HD2 0.44 0.10 0.04 -0.04 7.15 7.68 1oa3A1 TYR 98 HE2 0.44 0.02 -0.10 -0.04 6.85 7.16 1oa3A1 ASP 99 H 0.28 0.60 0.22 -0.55 8.40 8.95 1oa3A1 ASP 99 HA -0.10 0.24 0.78 -0.75 4.63 4.80 1oa3A1 ASP 99 HB2 -0.31 0.01 -0.32 -0.04 2.71 2.05 1oa3A1 ASP 99 HB3 -0.06 -0.04 -0.10 -0.04 2.70 2.46 1oa3A1 LEU 100 H -0.19 0.58 0.24 -0.55 8.37 8.46 1oa3A1 LEU 100 HA -0.01 0.15 0.73 -0.75 4.35 4.47 1oa3A1 LEU 100 HB2 -0.01 -0.10 0.07 -0.04 1.64 1.56 1oa3A1 LEU 100 HB3 0.11 0.11 0.09 -0.04 1.64 1.91 1oa3A1 LEU 100 HG 0.11 0.01 -0.04 -0.04 1.64 1.68 1oa3A1 LEU 100 HD13 -0.11 -0.04 -0.23 -0.04 0.93 0.51 1oa3A1 LEU 100 HD23 -0.38 0.01 0.03 -0.04 0.89 0.51 1oa3A1 PHE 101 H 0.10 0.17 0.16 -0.55 8.34 8.23 1oa3A1 PHE 101 HA 0.11 0.28 1.00 -0.75 4.62 5.25 1oa3A1 PHE 101 HB2 0.06 0.02 -0.04 -0.04 3.15 3.14 1oa3A1 PHE 101 HB3 0.01 0.10 -0.28 -0.04 3.06 2.84 1oa3A1 PHE 101 HD2 0.05 0.16 -0.15 -0.04 7.28 7.30 1oa3A1 PHE 101 HE2 0.01 0.00 -0.19 -0.04 7.38 7.16 1oa3A1 PHE 101 HZ -0.07 0.01 -0.20 -0.04 7.32 7.02 1oa3A1 THR 102 H 0.30 0.58 0.29 -0.55 8.28 8.90 1oa3A1 THR 102 HA 0.15 0.36 0.81 -0.75 4.39 4.96 1oa3A1 THR 102 HB 0.10 0.08 -0.08 -0.04 4.32 4.39 1oa3A1 THR 102 HG23 0.18 -0.01 -0.28 -0.04 1.22 1.06 1oa3A1 ALA 103 H 0.11 0.60 0.30 -0.55 8.40 8.87 1oa3A1 ALA 103 HA 0.06 -0.03 0.67 -0.75 4.34 4.28 1oa3A1 ALA 103 HB3 -0.20 0.05 0.10 -0.04 1.41 1.32 1oa3A1 ALA 104 H 0.08 0.12 0.21 -0.55 8.40 8.26 1oa3A1 ALA 104 HA 0.14 0.50 0.72 -0.75 4.34 4.94 1oa3A1 ALA 104 HB3 0.07 -0.01 0.13 -0.04 1.41 1.56 1oa3A1 ASN 105 H 0.08 -0.04 -0.11 -0.55 8.53 7.91 1oa3A1 ASN 105 HA 0.00 0.24 0.71 -0.75 4.76 4.96 1oa3A1 ASN 105 HB2 0.06 0.02 0.06 -0.04 2.88 2.98 1oa3A1 ASN 105 HB3 0.11 -0.05 0.13 -0.04 2.79 2.95 1oa3A1 ASN 105 HD21 -0.02 0.05 -0.06 -0.04 7.03 6.95 1oa3A1 ASN 105 HD22 0.02 0.00 -0.03 -0.04 7.74 7.69 1oa3A1 PRO 106 HA -0.42 0.10 0.25 -0.51 4.44 3.86 1oa3A1 PRO 106 HB2 -0.40 0.05 -0.02 -0.04 2.28 1.87 1oa3A1 PRO 106 HB3 -1.47 0.04 0.02 -0.04 2.02 0.58 1oa3A1 PRO 106 HG2 -0.22 0.00 0.01 -0.04 2.03 1.78 1oa3A1 PRO 106 HG3 -0.34 0.06 0.06 -0.04 2.03 1.76 1oa3A1 PRO 106 HD2 -0.12 0.02 0.24 -0.04 3.68 3.77 1oa3A1 PRO 106 HD3 -0.25 0.34 0.26 -0.04 3.65 3.95 1oa3A1 ASN 107 H -0.10 -0.00 -0.45 -0.55 8.53 7.44 1oa3A1 ASN 107 HA -0.06 0.27 0.80 -0.75 4.76 5.01 1oa3A1 ASN 107 HB2 -0.06 -0.06 -0.02 -0.04 2.88 2.71 1oa3A1 ASN 107 HB3 -0.06 0.00 0.10 -0.04 2.79 2.80 1oa3A1 ASN 107 HD21 -0.07 0.03 -0.05 -0.04 7.03 6.89 1oa3A1 ASN 107 HD22 -0.07 -0.03 -0.03 -0.04 7.74 7.57 1oa3A1 HIS 108 H 0.05 0.35 -0.33 -0.55 8.41 7.94 1oa3A1 HIS 108 HA -0.09 -0.07 0.39 -0.75 4.63 4.11 1oa3A1 HIS 108 HB2 -0.05 -0.04 0.13 -0.04 3.26 3.26 1oa3A1 HIS 108 HB3 -0.06 0.10 -0.04 -0.04 3.20 3.16 1oa3A1 HIS 108 HD2 -0.04 -0.08 0.01 -0.04 6.97 6.82 1oa3A1 HIS 108 HE1 -0.24 -0.10 -0.38 -0.04 7.75 6.99 1oa3A1 VAL 109 H -0.53 0.00 0.11 -0.55 8.24 7.28 1oa3A1 VAL 109 HA -0.18 0.11 0.46 -0.75 4.13 3.76 1oa3A1 VAL 109 HB -0.92 -0.06 0.04 -0.04 2.12 1.13 1oa3A1 VAL 109 HG13 -0.21 0.02 0.05 -0.04 0.97 0.78 1oa3A1 VAL 109 HG23 -0.74 -0.02 -0.07 -0.04 0.95 0.09 1oa3A1 THR 110 H -0.12 0.11 0.13 -0.55 8.28 7.85 1oa3A1 THR 110 HA 0.02 0.22 0.44 -0.75 4.39 4.31 1oa3A1 THR 110 HB 0.12 0.11 0.14 -0.04 4.32 4.64 1oa3A1 THR 110 HG23 0.04 0.01 0.04 -0.04 1.22 1.26 1oa3A1 TYR 111 H -0.70 0.02 -0.43 -0.55 8.29 6.62 1oa3A1 TYR 111 HA -0.05 0.24 0.81 -0.75 4.56 4.81 1oa3A1 TYR 111 HB2 -0.11 0.02 0.09 -0.04 3.06 3.01 1oa3A1 TYR 111 HB3 -0.03 0.01 -0.09 -0.04 2.98 2.82 1oa3A1 TYR 111 HD2 -0.14 0.02 -0.20 -0.04 7.15 6.79 1oa3A1 TYR 111 HE2 -0.11 0.00 -0.08 -0.04 6.85 6.63 1oa3A1 SER 112 H -0.56 0.49 -0.21 -0.55 8.46 7.63 1oa3A1 SER 112 HA -1.29 0.09 0.26 -0.75 4.49 2.79 1oa3A1 SER 112 HB2 -0.19 -0.02 0.10 -0.04 3.95 3.80 1oa3A1 SER 112 HB3 -0.20 0.13 -0.10 -0.04 3.93 3.72 1oa3A1 GLY 113 H -0.19 0.31 0.11 -0.55 8.43 8.11 1oa3A1 GLY 113 HA2 -0.96 0.04 0.35 -0.51 4.01 2.92 1oa3A1 GLY 113 HA3 -0.15 0.16 0.36 -0.51 4.01 3.86 1oa3A1 ASP 114 H -0.09 0.24 0.48 -0.55 8.40 8.47 1oa3A1 ASP 114 HA -0.08 0.14 0.77 -0.75 4.63 4.71 1oa3A1 ASP 114 HB2 0.22 -0.01 0.16 -0.04 2.71 3.05 1oa3A1 ASP 114 HB3 -0.02 0.04 0.11 -0.04 2.70 2.80 1oa3A1 TYR 115 H 0.26 0.46 0.21 -0.55 8.29 8.66 1oa3A1 TYR 115 HA 0.13 0.37 0.98 -0.75 4.56 5.29 1oa3A1 TYR 115 HB2 0.33 -0.12 -0.02 -0.04 3.06 3.21 1oa3A1 TYR 115 HB3 0.28 0.06 -0.05 -0.04 2.98 3.23 1oa3A1 TYR 115 HD2 0.28 -0.03 -0.15 -0.04 7.15 7.21 1oa3A1 TYR 115 HE2 0.23 0.01 -0.06 -0.04 6.85 6.99 1oa3A1 GLU 116 H 0.23 0.74 0.35 -0.55 8.60 9.37 1oa3A1 GLU 116 HA 0.13 0.27 0.88 -0.75 4.29 4.81 1oa3A1 GLU 116 HB2 0.34 -0.01 -0.12 -0.04 2.09 2.26 1oa3A1 GLU 116 HB3 0.11 -0.03 -0.00 -0.04 1.99 2.04 1oa3A1 GLU 116 HG2 -0.04 -0.02 -0.43 -0.04 2.34 1.81 1oa3A1 GLU 116 HG3 -0.40 0.03 -0.15 -0.04 2.34 1.78 1oa3A1 LEU 117 H -0.01 0.70 0.26 -0.55 8.37 8.77 1oa3A1 LEU 117 HA 0.08 0.29 1.04 -0.75 4.35 5.00 1oa3A1 LEU 117 HB2 -0.17 -0.03 -0.04 -0.04 1.64 1.36 1oa3A1 LEU 117 HB3 -0.15 -0.01 0.10 -0.04 1.64 1.53 1oa3A1 LEU 117 HG -0.32 -0.03 -0.40 -0.04 1.64 0.85 1oa3A1 LEU 117 HD13 -0.10 0.03 -0.06 -0.04 0.93 0.77 1oa3A1 LEU 117 HD23 -1.01 -0.03 -0.12 -0.04 0.89 -0.31 1oa3A1 MET 118 H 0.10 0.78 0.41 -0.55 8.47 9.22 1oa3A1 MET 118 HA 0.05 0.35 0.93 -0.75 4.52 5.10 1oa3A1 MET 118 HB2 0.29 -0.09 0.05 -0.04 2.15 2.36 1oa3A1 MET 118 HB3 0.38 0.03 -0.01 -0.04 2.03 2.39 1oa3A1 MET 118 HG2 -0.02 0.05 -0.16 -0.04 2.63 2.46 1oa3A1 MET 118 HG3 0.08 -0.02 -0.33 -0.04 2.56 2.25 1oa3A1 MET 118 HE3 -0.17 0.02 -0.18 -0.04 2.10 1.74 1oa3A1 ILE 119 H 0.17 0.48 0.16 -0.55 8.25 8.50 1oa3A1 ILE 119 HA -0.01 0.25 0.96 -0.75 4.18 4.63 1oa3A1 ILE 119 HB -0.06 -0.09 0.17 -0.04 1.89 1.86 1oa3A1 ILE 119 HG12 -1.43 0.05 -0.09 -0.04 1.49 -0.03 1oa3A1 ILE 119 HG13 -0.52 -0.06 -0.61 -0.04 1.21 -0.02 1oa3A1 ILE 119 HG23 -0.64 0.00 -0.13 -0.04 0.93 0.12 1oa3A1 ILE 119 HD13 -1.28 -0.01 -0.10 -0.04 0.88 -0.55 1oa3A1 TRP 120 H 0.52 0.72 0.23 -0.55 7.97 8.89 1oa3A1 TRP 120 HA 0.08 0.15 0.95 -0.75 4.62 5.04 1oa3A1 TRP 120 HB2 0.16 -0.06 0.24 -0.04 3.23 3.53 1oa3A1 TRP 120 HB3 0.09 0.12 0.04 -0.04 3.23 3.44 1oa3A1 TRP 120 HD1 0.02 -0.16 -0.39 -0.04 7.22 6.66 1oa3A1 TRP 120 HE1 -0.04 -0.01 -0.16 -0.04 10.20 9.95 1oa3A1 TRP 120 HE3 0.01 0.06 -0.10 -0.04 7.59 7.51 1oa3A1 TRP 120 HZ2 -0.03 -0.03 -0.17 -0.04 7.44 7.16 1oa3A1 TRP 120 HZ3 -0.03 0.07 -0.32 -0.04 7.13 6.81 1oa3A1 TRP 120 HH2 0.01 0.11 -0.54 -0.04 7.19 6.73 1oa3A1 LEU 121 H 0.24 0.32 0.35 -0.55 8.37 8.73 1oa3A1 LEU 121 HA 0.45 0.07 0.74 -0.75 4.35 4.85 1oa3A1 LEU 121 HB2 0.34 -0.01 0.01 -0.04 1.64 1.94 1oa3A1 LEU 121 HB3 0.65 0.12 0.09 -0.04 1.64 2.47 1oa3A1 LEU 121 HG 0.43 -0.00 -0.01 -0.04 1.64 2.02 1oa3A1 LEU 121 HD13 0.56 0.03 -0.07 -0.04 0.93 1.40 1oa3A1 LEU 121 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 1oa3A1 GLY 122 H 0.10 0.48 0.19 -0.55 8.43 8.66 1oa3A1 GLY 122 HA2 0.31 0.14 0.77 -0.51 4.01 4.71 1oa3A1 GLY 122 HA3 0.19 -0.01 0.20 -0.51 4.01 3.89 1oa3A1 LYS 123 H -0.16 0.25 0.01 -0.55 8.42 7.97 1oa3A1 LYS 123 HA 0.05 0.13 0.61 -0.75 4.32 4.36 1oa3A1 LYS 123 HB2 0.38 0.03 -0.30 -0.04 1.87 1.94 1oa3A1 LYS 123 HB3 0.11 -0.01 -0.08 -0.04 1.79 1.76 1oa3A1 LYS 123 HG2 0.13 0.09 -0.33 -0.04 1.46 1.31 1oa3A1 LYS 123 HG3 0.38 -0.05 -0.16 -0.04 1.46 1.58 1oa3A1 LYS 123 HD2 0.23 0.12 -0.17 -0.04 1.69 1.83 1oa3A1 LYS 123 HD3 0.26 -0.09 -0.14 -0.04 1.68 1.67 1oa3A1 LYS 123 HE2 0.08 -0.08 -0.11 -0.04 2.99 2.83 1oa3A1 LYS 123 HE3 0.07 0.07 -0.16 -0.04 2.99 2.93 1oa3A1 TYR 124 H 0.11 0.74 0.25 -0.55 8.29 8.85 1oa3A1 TYR 124 HA 0.07 0.12 0.90 -0.75 4.56 4.90 1oa3A1 TYR 124 HB2 -0.06 -0.06 -0.04 -0.04 3.06 2.86 1oa3A1 TYR 124 HB3 -0.00 0.06 0.01 -0.04 2.98 3.01 1oa3A1 TYR 124 HD2 0.03 0.02 -0.10 -0.04 7.15 7.06 1oa3A1 TYR 124 HE2 0.34 -0.02 -0.06 -0.04 6.85 7.07 1oa3A1 GLY 125 H 0.14 0.07 0.15 -0.55 8.43 8.24 1oa3A1 GLY 125 HA2 0.06 -0.00 0.38 -0.51 4.01 3.94 1oa3A1 GLY 125 HA3 0.06 0.14 0.81 -0.51 4.01 4.51 1oa3A1 ASP 126 H -0.01 0.00 0.15 -0.55 8.40 8.00 1oa3A1 ASP 126 HA 0.00 0.14 0.34 -0.75 4.63 4.36 1oa3A1 ASP 126 HB2 -0.03 0.04 0.01 -0.04 2.71 2.68 1oa3A1 ASP 126 HB3 -0.01 0.00 0.08 -0.04 2.70 2.73 1oa3A1 ILE 127 H -0.07 -0.01 -0.40 -0.55 8.25 7.23 1oa3A1 ILE 127 HA -0.19 0.01 0.16 -0.75 4.18 3.41 1oa3A1 ILE 127 HB -0.29 0.04 -0.08 -0.04 1.89 1.52 1oa3A1 ILE 127 HG12 0.03 0.07 -0.29 -0.04 1.49 1.27 1oa3A1 ILE 127 HG13 0.19 0.04 -0.47 -0.04 1.21 0.93 1oa3A1 ILE 127 HG23 -0.55 -0.02 -0.07 -0.04 0.93 0.25 1oa3A1 ILE 127 HD13 0.17 -0.01 -0.37 -0.04 0.88 0.63 1oa3A1 GLY 128 H -0.05 0.21 0.11 -0.55 8.43 8.15 1oa3A1 GLY 128 HA2 -0.20 0.12 0.54 -0.51 4.01 3.97 1oa3A1 GLY 128 HA3 -0.19 0.07 0.26 -0.51 4.01 3.63 1oa3A1 PRO 129 HA 0.06 0.03 0.44 -0.51 4.44 4.47 1oa3A1 PRO 129 HB2 -0.54 0.16 -0.26 -0.04 2.28 1.61 1oa3A1 PRO 129 HB3 -0.49 -0.05 -0.03 -0.04 2.02 1.40 1oa3A1 PRO 129 HG2 -1.61 0.06 -0.09 -0.04 2.03 0.34 1oa3A1 PRO 129 HG3 -2.34 -0.00 -0.10 -0.04 2.03 -0.45 1oa3A1 PRO 129 HD2 -1.49 0.12 0.03 -0.04 3.68 2.31 1oa3A1 PRO 129 HD3 -1.08 0.14 0.10 -0.04 3.65 2.78 1oa3A1 ILE 130 H 0.04 0.04 0.01 -0.55 8.25 7.79 1oa3A1 ILE 130 HA 0.01 0.07 0.44 -0.75 4.18 3.95 1oa3A1 ILE 130 HB -0.01 -0.03 -0.09 -0.04 1.89 1.72 1oa3A1 ILE 130 HG12 0.07 0.05 -0.01 -0.04 1.49 1.55 1oa3A1 ILE 130 HG13 0.10 -0.05 0.01 -0.04 1.21 1.23 1oa3A1 ILE 130 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1oa3A1 ILE 130 HD13 0.05 -0.00 -0.09 -0.04 0.88 0.80 1oa3A1 GLY 131 H -0.00 0.08 0.14 -0.55 8.43 8.11 1oa3A1 GLY 131 HA2 -0.02 -0.05 0.35 -0.51 4.01 3.78 1oa3A1 GLY 131 HA3 -0.03 0.18 0.26 -0.51 4.01 3.90 1oa3A1 SER 132 H 0.04 0.52 0.35 -0.55 8.46 8.82 1oa3A1 SER 132 HA 0.11 0.20 0.97 -0.75 4.49 5.02 1oa3A1 SER 132 HB2 0.01 -0.01 0.12 -0.04 3.95 4.02 1oa3A1 SER 132 HB3 0.03 -0.03 -0.05 -0.04 3.93 3.83 1oa3A1 SER 133 H -0.12 0.11 0.18 -0.55 8.46 8.08 1oa3A1 SER 133 HA -0.80 0.21 0.58 -0.75 4.49 3.72 1oa3A1 SER 133 HB2 -0.71 0.04 0.08 -0.04 3.95 3.33 1oa3A1 SER 133 HB3 -0.23 -0.02 0.16 -0.04 3.93 3.80 1oa3A1 GLN 134 H -0.26 1.06 0.49 -0.55 8.47 9.22 1oa3A1 GLN 134 HA -0.05 0.11 0.75 -0.75 4.36 4.41 1oa3A1 GLN 134 HB2 -0.05 0.02 0.03 -0.04 2.15 2.11 1oa3A1 GLN 134 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.08 1oa3A1 GLN 134 HG2 0.00 0.08 -0.06 -0.04 2.40 2.38 1oa3A1 GLN 134 HG3 0.07 -0.05 -0.12 -0.04 2.39 2.25 1oa3A1 GLN 134 HE21 0.10 -0.06 -0.10 -0.04 6.97 6.87 1oa3A1 GLN 134 HE22 0.06 0.27 -0.14 -0.04 7.69 7.84 1oa3A1 GLY 135 H -0.17 -0.01 -0.15 -0.55 8.43 7.56 1oa3A1 GLY 135 HA2 -0.07 -0.01 0.31 -0.51 4.01 3.72 1oa3A1 GLY 135 HA3 -0.04 0.18 0.67 -0.51 4.01 4.31 1oa3A1 THR 136 H -0.02 0.10 0.19 -0.55 8.28 8.00 1oa3A1 THR 136 HA 0.01 0.24 1.26 -0.75 4.39 5.15 1oa3A1 THR 136 HB 0.03 0.06 0.08 -0.04 4.32 4.44 1oa3A1 THR 136 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.08 1oa3A1 VAL 137 H 0.09 0.69 0.42 -0.55 8.24 8.90 1oa3A1 VAL 137 HA 0.02 0.15 0.76 -0.75 4.13 4.30 1oa3A1 VAL 137 HB -0.34 0.02 0.01 -0.04 2.12 1.77 1oa3A1 VAL 137 HG13 -0.09 0.02 -0.29 -0.04 0.97 0.58 1oa3A1 VAL 137 HG23 0.03 -0.00 -0.18 -0.04 0.95 0.76 1oa3A1 ASN 138 H 0.03 0.21 0.15 -0.55 8.53 8.37 1oa3A1 ASN 138 HA 0.13 0.30 0.97 -0.75 4.76 5.40 1oa3A1 ASN 138 HB2 0.04 0.01 0.12 -0.04 2.88 3.01 1oa3A1 ASN 138 HB3 0.04 -0.05 -0.06 -0.04 2.79 2.68 1oa3A1 ASN 138 HD21 0.01 0.02 -0.08 -0.04 7.03 6.94 1oa3A1 ASN 138 HD22 0.02 0.01 -0.03 -0.04 7.74 7.70 1oa3A1 VAL 139 H 0.32 0.75 0.23 -0.55 8.24 8.99 1oa3A1 VAL 139 HA -0.11 0.15 0.79 -0.75 4.13 4.20 1oa3A1 VAL 139 HB -0.62 0.03 -0.02 -0.04 2.12 1.46 1oa3A1 VAL 139 HG13 -1.22 0.00 -0.29 -0.04 0.97 -0.57 1oa3A1 VAL 139 HG23 -0.40 0.01 -0.30 -0.04 0.95 0.22 1oa3A1 GLY 140 H -0.08 0.20 0.11 -0.55 8.43 8.11 1oa3A1 GLY 140 HA2 -0.01 0.04 0.35 -0.51 4.01 3.88 1oa3A1 GLY 140 HA3 0.03 0.06 0.43 -0.51 4.01 4.01 1oa3A1 GLY 141 H 0.04 0.02 -0.34 -0.55 8.43 7.61 1oa3A1 GLY 141 HA2 0.03 -0.01 0.21 -0.51 4.01 3.73 1oa3A1 GLY 141 HA3 0.03 0.12 0.40 -0.51 4.01 4.05 1oa3A1 GLN 142 H 0.14 0.28 -0.30 -0.55 8.47 8.04 1oa3A1 GLN 142 HA -0.11 0.13 0.78 -0.75 4.36 4.41 1oa3A1 GLN 142 HB2 0.04 0.06 -0.07 -0.04 2.15 2.13 1oa3A1 GLN 142 HB3 0.20 0.07 -0.00 -0.04 2.02 2.25 1oa3A1 GLN 142 HG2 -1.54 0.07 -0.19 -0.04 2.40 0.69 1oa3A1 GLN 142 HG3 -0.44 -0.08 0.14 -0.04 2.39 1.97 1oa3A1 GLN 142 HE21 -0.15 0.01 0.07 -0.04 6.97 6.86 1oa3A1 GLN 142 HE22 -0.59 -0.06 0.11 -0.04 7.69 7.12 1oa3A1 THR 143 H -0.29 0.15 0.17 -0.55 8.28 7.75 1oa3A1 THR 143 HA -0.06 0.22 0.89 -0.75 4.39 4.70 1oa3A1 THR 143 HB -0.15 -0.04 0.13 -0.04 4.32 4.23 1oa3A1 THR 143 HG23 -0.02 0.01 -0.13 -0.04 1.22 1.04 1oa3A1 TRP 144 H 0.21 0.76 0.42 -0.55 7.97 8.80 1oa3A1 TRP 144 HA 0.12 0.30 0.80 -0.75 4.62 5.08 1oa3A1 TRP 144 HB2 0.26 -0.04 -0.12 -0.04 3.23 3.28 1oa3A1 TRP 144 HB3 0.29 -0.06 -0.20 -0.04 3.23 3.21 1oa3A1 TRP 144 HD1 0.03 0.00 -0.10 -0.04 7.22 7.11 1oa3A1 TRP 144 HE1 -0.00 0.29 0.01 -0.04 10.20 10.46 1oa3A1 TRP 144 HE3 0.23 -0.04 -0.67 -0.04 7.59 7.07 1oa3A1 TRP 144 HZ2 0.41 0.02 -0.09 -0.04 7.44 7.74 1oa3A1 TRP 144 HZ3 0.15 0.08 -0.19 -0.04 7.13 7.13 1oa3A1 TRP 144 HH2 -0.06 -0.02 -0.10 -0.04 7.19 6.97 1oa3A1 THR 145 H 0.27 0.78 0.30 -0.55 8.28 9.07 1oa3A1 THR 145 HA 0.03 0.12 0.84 -0.75 4.39 4.63 1oa3A1 THR 145 HB 0.19 0.00 0.19 -0.04 4.32 4.66 1oa3A1 THR 145 HG23 -0.20 -0.00 -0.12 -0.04 1.22 0.85 1oa3A1 LEU 146 H -0.10 0.66 0.27 -0.55 8.37 8.65 1oa3A1 LEU 146 HA -0.23 0.23 0.94 -0.75 4.35 4.53 1oa3A1 LEU 146 HB2 -0.30 -0.06 -0.05 -0.04 1.64 1.19 1oa3A1 LEU 146 HB3 -0.15 0.05 0.04 -0.04 1.64 1.54 1oa3A1 LEU 146 HG -0.09 0.03 -0.30 -0.04 1.64 1.23 1oa3A1 LEU 146 HD13 -1.04 0.00 -0.10 -0.04 0.93 -0.25 1oa3A1 LEU 146 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 1oa3A1 TYR 147 H 0.02 0.66 0.39 -0.55 8.29 8.80 1oa3A1 TYR 147 HA -0.06 0.25 0.94 -0.75 4.56 4.94 1oa3A1 TYR 147 HB2 -0.20 -0.08 0.02 -0.04 3.06 2.76 1oa3A1 TYR 147 HB3 -0.12 0.14 -0.23 -0.04 2.98 2.73 1oa3A1 TYR 147 HD2 -0.16 0.12 -0.37 -0.04 7.15 6.70 1oa3A1 TYR 147 HE2 -0.12 -0.00 -0.10 -0.04 6.85 6.59 1oa3A1 TYR 148 H 0.10 0.50 0.33 -0.55 8.29 8.67 1oa3A1 TYR 148 HA -0.26 0.39 1.04 -0.75 4.56 4.98 1oa3A1 TYR 148 HB2 -0.10 0.00 -0.10 -0.04 3.06 2.81 1oa3A1 TYR 148 HB3 -0.07 -0.01 0.08 -0.04 2.98 2.94 1oa3A1 TYR 148 HD2 -0.68 0.01 -0.06 -0.04 7.15 6.39 1oa3A1 TYR 148 HE2 -0.23 -0.04 -0.06 -0.04 6.85 6.48 1oa3A1 GLY 149 H -0.63 0.51 0.34 -0.55 8.43 8.09 1oa3A1 GLY 149 HA2 -0.47 0.07 0.47 -0.51 4.01 3.58 1oa3A1 GLY 149 HA3 -0.22 0.00 0.29 -0.51 4.01 3.57 1oa3A1 TYR 150 H -0.01 0.17 0.19 -0.55 8.29 8.08 1oa3A1 TYR 150 HA -0.18 0.31 1.03 -0.75 4.56 4.96 1oa3A1 TYR 150 HB2 -0.12 -0.09 0.11 -0.04 3.06 2.93 1oa3A1 TYR 150 HB3 -0.09 0.13 -0.07 -0.04 2.98 2.91 1oa3A1 TYR 150 HD2 -0.16 0.08 -0.14 -0.04 7.15 6.89 1oa3A1 TYR 150 HE2 -0.06 0.01 -0.09 -0.04 6.85 6.67 1oa3A1 ASN 151 H -0.01 0.86 0.11 -0.55 8.53 8.95 1oa3A1 ASN 151 HA 0.02 0.09 0.73 -0.75 4.76 4.84 1oa3A1 ASN 151 HB2 -0.00 -0.00 -0.10 -0.04 2.88 2.74 1oa3A1 ASN 151 HB3 -0.00 0.01 0.09 -0.04 2.79 2.84 1oa3A1 ASN 151 HD21 -0.08 0.01 -0.06 -0.04 7.03 6.86 1oa3A1 ASN 151 HD22 -0.02 -0.00 -0.07 -0.04 7.74 7.61 1oa3A1 GLY 152 H 0.02 0.15 -0.03 -0.55 8.43 8.03 1oa3A1 GLY 152 HA2 0.00 0.05 0.31 -0.51 4.01 3.86 1oa3A1 GLY 152 HA3 0.00 0.06 0.63 -0.51 4.01 4.19 1oa3A1 ALA 153 H 0.01 0.13 0.16 -0.55 8.40 8.16 1oa3A1 ALA 153 HA 0.08 0.11 0.46 -0.75 4.34 4.23 1oa3A1 ALA 153 HB3 0.02 -0.00 0.12 -0.04 1.41 1.50 1oa3A1 MET 154 H 0.02 0.25 -0.64 -0.55 8.47 7.56 1oa3A1 MET 154 HA -0.09 0.24 0.66 -0.75 4.52 4.59 1oa3A1 MET 154 HB2 -0.02 -0.04 0.06 -0.04 2.15 2.10 1oa3A1 MET 154 HB3 -0.01 0.05 0.07 -0.04 2.03 2.10 1oa3A1 MET 154 HG2 0.03 0.00 -0.51 -0.04 2.63 2.12 1oa3A1 MET 154 HG3 0.01 0.05 -0.56 -0.04 2.56 2.03 1oa3A1 MET 154 HE3 -0.12 -0.01 0.06 -0.04 2.10 2.00 1oa3A1 GLN 155 H -0.32 0.58 0.35 -0.55 8.47 8.53 1oa3A1 GLN 155 HA -0.56 0.20 0.92 -0.75 4.36 4.17 1oa3A1 GLN 155 HB2 -0.47 -0.03 0.22 -0.04 2.15 1.83 1oa3A1 GLN 155 HB3 -0.16 0.00 0.07 -0.04 2.02 1.89 1oa3A1 GLN 155 HG2 -0.92 0.00 -0.03 -0.04 2.40 1.42 1oa3A1 GLN 155 HG3 -0.37 0.06 -0.03 -0.04 2.39 2.01 1oa3A1 GLN 155 HE21 0.05 -0.03 0.01 -0.04 6.97 6.96 1oa3A1 GLN 155 HE22 -0.30 0.07 0.06 -0.04 7.69 7.48 1oa3A1 VAL 156 H -0.38 0.72 0.33 -0.55 8.24 8.36 1oa3A1 VAL 156 HA 0.03 0.21 1.04 -0.75 4.13 4.66 1oa3A1 VAL 156 HB -0.12 -0.04 -0.09 -0.04 2.12 1.83 1oa3A1 VAL 156 HG13 0.03 -0.01 -0.30 -0.04 0.97 0.64 1oa3A1 VAL 156 HG23 -0.03 0.01 -0.30 -0.04 0.95 0.59 1oa3A1 TYR 157 H 0.19 0.68 0.35 -0.55 8.29 8.96 1oa3A1 TYR 157 HA 0.05 0.40 1.06 -0.75 4.56 5.31 1oa3A1 TYR 157 HB2 0.07 -0.05 0.20 -0.04 3.06 3.25 1oa3A1 TYR 157 HB3 -0.04 -0.02 0.02 -0.04 2.98 2.89 1oa3A1 TYR 157 HD2 0.07 0.04 -0.06 -0.04 7.15 7.16 1oa3A1 TYR 157 HE2 0.05 0.00 -0.08 -0.04 6.85 6.78 1oa3A1 SER 158 H 0.01 0.59 0.25 -0.55 8.46 8.77 1oa3A1 SER 158 HA 0.09 0.22 1.01 -0.75 4.49 5.06 1oa3A1 SER 158 HB2 -0.25 0.00 0.05 -0.04 3.95 3.71 1oa3A1 SER 158 HB3 -0.42 -0.01 -0.09 -0.04 3.93 3.37 1oa3A1 PHE 159 H 0.26 0.70 0.31 -0.55 8.34 9.06 1oa3A1 PHE 159 HA 0.09 0.22 0.80 -0.75 4.62 4.98 1oa3A1 PHE 159 HB2 -0.42 -0.06 0.19 -0.04 3.15 2.81 1oa3A1 PHE 159 HB3 -0.18 -0.00 -0.11 -0.04 3.06 2.72 1oa3A1 PHE 159 HD2 -0.14 0.09 -0.11 -0.04 7.28 7.08 1oa3A1 PHE 159 HE2 -0.29 0.00 -0.13 -0.04 7.38 6.91 1oa3A1 PHE 159 HZ -0.04 0.02 -0.09 -0.04 7.32 7.17 1oa3A1 VAL 160 H 0.29 0.68 0.29 -0.55 8.24 8.95 1oa3A1 VAL 160 HA 0.39 0.11 0.98 -0.75 4.13 4.86 1oa3A1 VAL 160 HB 0.15 -0.04 0.16 -0.04 2.12 2.34 1oa3A1 VAL 160 HG13 0.15 0.08 -0.10 -0.04 0.97 1.05 1oa3A1 VAL 160 HG23 -0.64 0.01 -0.17 -0.04 0.95 0.11 1oa3A1 ALA 161 H 0.51 0.57 0.27 -0.55 8.40 9.20 1oa3A1 ALA 161 HA -0.20 0.09 0.52 -0.75 4.34 4.01 1oa3A1 ALA 161 HB3 0.09 -0.01 0.21 -0.04 1.41 1.66 1oa3A1 GLN 162 H -0.16 0.14 0.26 -0.55 8.47 8.17 1oa3A1 GLN 162 HA 0.01 0.16 0.65 -0.75 4.36 4.43 1oa3A1 GLN 162 HB2 -0.07 -0.03 0.08 -0.04 2.15 2.08 1oa3A1 GLN 162 HB3 -0.03 -0.02 0.12 -0.04 2.02 2.05 1oa3A1 GLN 162 HG2 -0.15 0.25 0.04 -0.04 2.40 2.50 1oa3A1 GLN 162 HG3 -0.08 -0.07 -0.02 -0.04 2.39 2.18 1oa3A1 GLN 162 HE21 0.06 -0.05 -0.17 -0.04 6.97 6.77 1oa3A1 GLN 162 HE22 0.03 0.13 -0.15 -0.04 7.69 7.66 1oa3A1 SER 163 H -0.02 0.18 0.05 -0.55 8.46 8.13 1oa3A1 SER 163 HA 0.03 0.15 0.43 -0.75 4.49 4.35 1oa3A1 SER 163 HB2 0.02 -0.03 0.12 -0.04 3.95 4.02 1oa3A1 SER 163 HB3 0.00 0.08 -0.01 -0.04 3.93 3.96 1oa3A1 ASN 164 H 0.05 0.12 0.12 -0.55 8.53 8.28 1oa3A1 ASN 164 HA 0.24 0.27 0.67 -0.75 4.76 5.19 1oa3A1 ASN 164 HB2 0.09 -0.02 0.23 -0.04 2.88 3.14 1oa3A1 ASN 164 HB3 0.25 -0.01 0.05 -0.04 2.79 3.05 1oa3A1 ASN 164 HD21 -0.18 0.15 0.07 -0.04 7.03 7.03 1oa3A1 ASN 164 HD22 0.02 -0.04 0.13 -0.04 7.74 7.81 1oa3A1 THR 165 H 0.36 0.81 0.40 -0.55 8.28 9.30 1oa3A1 THR 165 HA 0.10 0.05 0.62 -0.75 4.39 4.40 1oa3A1 THR 165 HB 0.35 -0.05 0.30 -0.04 4.32 4.88 1oa3A1 THR 165 HG23 0.31 -0.01 -0.03 -0.04 1.22 1.44 1oa3A1 THR 166 H -0.15 0.32 0.16 -0.55 8.28 8.06 1oa3A1 THR 166 HA -1.56 0.05 0.33 -0.75 4.39 2.46 1oa3A1 THR 166 HB -0.75 0.27 0.28 -0.04 4.32 4.07 1oa3A1 THR 166 HG23 -0.98 -0.00 -0.04 -0.04 1.22 0.16 1oa3A1 SER 167 H -0.00 0.13 -0.13 -0.55 8.46 7.92 1oa3A1 SER 167 HA 0.07 0.25 0.88 -0.75 4.49 4.93 1oa3A1 SER 167 HB2 -0.02 -0.01 0.03 -0.04 3.95 3.91 1oa3A1 SER 167 HB3 0.02 -0.03 0.16 -0.04 3.93 4.04 1oa3A1 TYR 168 H 0.27 0.69 0.32 -0.55 8.29 9.02 1oa3A1 TYR 168 HA 0.16 0.16 0.99 -0.75 4.56 5.12 1oa3A1 TYR 168 HB2 0.36 0.11 -0.18 -0.04 3.06 3.31 1oa3A1 TYR 168 HB3 0.33 -0.04 0.03 -0.04 2.98 3.26 1oa3A1 TYR 168 HD2 0.35 0.01 -0.12 -0.04 7.15 7.34 1oa3A1 TYR 168 HE2 0.31 -0.01 -0.14 -0.04 6.85 6.98 1oa3A1 SER 169 H -0.40 0.31 0.20 -0.55 8.46 8.02 1oa3A1 SER 169 HA -0.21 0.26 0.91 -0.75 4.49 4.69 1oa3A1 SER 169 HB2 -0.07 0.01 -0.01 -0.04 3.95 3.84 1oa3A1 SER 169 HB3 -0.11 -0.01 0.13 -0.04 3.93 3.90 1oa3A1 GLY 170 H -0.23 0.65 0.36 -0.55 8.43 8.67 1oa3A1 GLY 170 HA2 -0.10 0.14 0.61 -0.51 4.01 4.15 1oa3A1 GLY 170 HA3 -0.10 0.02 0.30 -0.51 4.01 3.72 1oa3A1 ASP 171 H 0.09 0.26 0.10 -0.55 8.40 8.30 1oa3A1 ASP 171 HA 0.06 0.25 0.70 -0.75 4.63 4.89 1oa3A1 ASP 171 HB2 0.01 0.12 -0.12 -0.04 2.71 2.68 1oa3A1 ASP 171 HB3 0.02 -0.01 0.16 -0.04 2.70 2.83 1oa3A1 VAL 172 H 0.07 0.74 0.19 -0.55 8.24 8.70 1oa3A1 VAL 172 HA 0.09 0.05 0.39 -0.75 4.13 3.90 1oa3A1 VAL 172 HB -0.17 0.12 0.15 -0.04 2.12 2.18 1oa3A1 VAL 172 HG13 -0.36 0.00 -0.06 -0.04 0.97 0.51 1oa3A1 VAL 172 HG23 -0.29 0.02 -0.03 -0.04 0.95 0.62 1oa3A1 LYS 173 H 0.07 0.01 -0.34 -0.55 8.42 7.61 1oa3A1 LYS 173 HA 0.22 0.09 0.35 -0.75 4.32 4.23 1oa3A1 LYS 173 HB2 0.05 -0.07 0.00 -0.04 1.87 1.80 1oa3A1 LYS 173 HB3 0.05 0.11 -0.07 -0.04 1.79 1.84 1oa3A1 LYS 173 HG2 0.07 -0.18 -0.17 -0.04 1.46 1.13 1oa3A1 LYS 173 HG3 0.04 0.22 -0.38 -0.04 1.46 1.31 1oa3A1 LYS 173 HD2 0.14 -0.13 -0.10 -0.04 1.69 1.55 1oa3A1 LYS 173 HD3 0.02 0.09 -0.17 -0.04 1.68 1.58 1oa3A1 LYS 173 HE2 0.08 -0.21 -0.02 -0.04 2.99 2.80 1oa3A1 LYS 173 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.87 1oa3A1 ASN 174 H 0.00 0.43 -0.29 -0.55 8.53 8.13 1oa3A1 ASN 174 HA -0.06 0.08 0.39 -0.75 4.76 4.41 1oa3A1 ASN 174 HB2 -0.25 0.14 0.11 -0.04 2.88 2.84 1oa3A1 ASN 174 HB3 -0.26 -0.08 0.06 -0.04 2.79 2.46 1oa3A1 ASN 174 HD21 -0.02 0.04 0.07 -0.04 7.03 7.07 1oa3A1 ASN 174 HD22 -0.05 -0.01 0.11 -0.04 7.74 7.75 1oa3A1 PHE 175 H -0.01 0.31 -0.30 -0.55 8.34 7.80 1oa3A1 PHE 175 HA -0.47 0.08 0.43 -0.75 4.62 3.91 1oa3A1 PHE 175 HB2 -0.67 0.13 0.10 -0.04 3.15 2.66 1oa3A1 PHE 175 HB3 -0.94 0.01 -0.05 -0.04 3.06 2.04 1oa3A1 PHE 175 HD2 -1.62 0.00 -0.02 -0.04 7.28 5.61 1oa3A1 PHE 175 HE2 -1.19 -0.01 -0.15 -0.04 7.38 6.00 1oa3A1 PHE 175 HZ -0.87 0.06 -0.13 -0.04 7.32 6.34 1oa3A1 PHE 176 H -0.09 0.39 -0.04 -0.55 8.34 8.05 1oa3A1 PHE 176 HA -0.21 0.03 0.39 -0.75 4.62 4.07 1oa3A1 PHE 176 HB2 -0.04 0.09 0.10 -0.04 3.15 3.26 1oa3A1 PHE 176 HB3 0.01 -0.03 -0.06 -0.04 3.06 2.93 1oa3A1 PHE 176 HD2 -0.29 -0.02 -0.11 -0.04 7.28 6.81 1oa3A1 PHE 176 HE2 -0.15 0.00 -0.14 -0.04 7.38 7.06 1oa3A1 PHE 176 HZ -0.06 0.03 -0.15 -0.04 7.32 7.10 1oa3A1 ASN 177 H 0.08 0.63 -0.23 -0.55 8.53 8.47 1oa3A1 ASN 177 HA 0.05 -0.00 0.37 -0.75 4.76 4.42 1oa3A1 ASN 177 HB2 0.00 0.06 0.11 -0.04 2.88 3.02 1oa3A1 ASN 177 HB3 0.01 -0.03 -0.00 -0.04 2.79 2.73 1oa3A1 ASN 177 HD21 0.01 0.04 -0.06 -0.04 7.03 6.98 1oa3A1 ASN 177 HD22 0.00 -0.05 -0.06 -0.04 7.74 7.58 1oa3A1 TYR 178 H 0.05 0.41 -0.24 -0.55 8.29 7.97 1oa3A1 TYR 178 HA -0.04 0.04 0.46 -0.75 4.56 4.26 1oa3A1 TYR 178 HB2 -0.11 0.02 0.14 -0.04 3.06 3.08 1oa3A1 TYR 178 HB3 -0.07 0.10 0.16 -0.04 2.98 3.13 1oa3A1 TYR 178 HD2 0.04 0.01 -0.14 -0.04 7.15 7.03 1oa3A1 TYR 178 HE2 -0.02 0.01 -0.08 -0.04 6.85 6.72 1oa3A1 LEU 179 H 0.04 0.52 -0.15 -0.55 8.37 8.23 1oa3A1 LEU 179 HA -0.23 0.04 0.41 -0.75 4.35 3.82 1oa3A1 LEU 179 HB2 -0.27 0.09 0.09 -0.04 1.64 1.52 1oa3A1 LEU 179 HB3 -0.35 -0.07 -0.02 -0.04 1.64 1.16 1oa3A1 LEU 179 HG 0.03 0.20 0.03 -0.04 1.64 1.86 1oa3A1 LEU 179 HD13 -0.38 -0.02 -0.09 -0.04 0.93 0.40 1oa3A1 LEU 179 HD23 -0.66 -0.00 -0.07 -0.04 0.89 0.12 1oa3A1 ARG 180 H 0.02 0.60 -0.14 -0.55 8.46 8.39 1oa3A1 ARG 180 HA 0.07 0.13 0.51 -0.75 4.34 4.30 1oa3A1 ARG 180 HB2 0.14 -0.04 0.10 -0.04 1.90 2.06 1oa3A1 ARG 180 HB3 0.02 0.11 0.18 -0.04 1.80 2.08 1oa3A1 ARG 180 HG2 -0.02 0.04 -0.13 -0.04 1.67 1.51 1oa3A1 ARG 180 HG3 -0.01 -0.12 0.12 -0.04 1.67 1.61 1oa3A1 ARG 180 HD2 -0.03 -0.03 -0.03 -0.04 3.22 3.10 1oa3A1 ARG 180 HD3 -0.00 -0.07 -0.03 -0.04 3.22 3.08 1oa3A1 ASP 181 H -0.11 0.56 -0.15 -0.55 8.40 8.16 1oa3A1 ASP 181 HA -0.07 0.10 0.56 -0.75 4.63 4.47 1oa3A1 ASP 181 HB2 -0.12 0.10 0.13 -0.04 2.71 2.77 1oa3A1 ASP 181 HB3 -0.08 -0.05 0.12 -0.04 2.70 2.66 1oa3A1 ASN 182 H -0.28 0.18 -0.26 -0.55 8.53 7.63 1oa3A1 ASN 182 HA -0.17 0.20 1.03 -0.75 4.76 5.08 1oa3A1 ASN 182 HB2 -0.96 0.14 0.05 -0.04 2.88 2.06 1oa3A1 ASN 182 HB3 -0.33 -0.04 0.07 -0.04 2.79 2.45 1oa3A1 ASN 182 HD21 -0.23 -0.06 -0.04 -0.04 7.03 6.65 1oa3A1 ASN 182 HD22 -0.83 0.33 0.12 -0.04 7.74 7.32 1oa3A1 LYS 183 H -0.16 0.43 0.13 -0.55 8.42 8.26 1oa3A1 LYS 183 HA -0.07 0.22 0.92 -0.75 4.32 4.64 1oa3A1 LYS 183 HB2 -0.20 -0.03 0.10 -0.04 1.87 1.70 1oa3A1 LYS 183 HB3 -0.03 -0.01 0.14 -0.04 1.79 1.84 1oa3A1 LYS 183 HG2 -0.23 -0.07 -0.35 -0.04 1.46 0.77 1oa3A1 LYS 183 HG3 -0.19 -0.04 -0.09 -0.04 1.46 1.10 1oa3A1 LYS 183 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.56 1oa3A1 LYS 183 HD3 -0.06 0.22 -0.05 -0.04 1.68 1.75 1oa3A1 LYS 183 HE2 0.07 -0.00 -0.12 -0.04 2.99 2.89 1oa3A1 LYS 183 HE3 0.10 -0.05 -0.09 -0.04 2.99 2.91 1oa3A1 GLY 184 H -0.05 0.17 -0.05 -0.55 8.43 7.95 1oa3A1 GLY 184 HA2 -0.01 0.06 0.28 -0.51 4.01 3.83 1oa3A1 GLY 184 HA3 0.02 0.04 0.34 -0.51 4.01 3.90 1oa3A1 TYR 185 H 0.07 0.33 -0.27 -0.55 8.29 7.86 1oa3A1 TYR 185 HA -0.12 0.07 0.41 -0.75 4.56 4.16 1oa3A1 TYR 185 HB2 -0.17 0.07 -0.14 -0.04 3.06 2.78 1oa3A1 TYR 185 HB3 -0.12 -0.06 -0.46 -0.04 2.98 2.30 1oa3A1 TYR 185 HD2 -0.51 0.03 -0.14 -0.04 7.15 6.48 1oa3A1 TYR 185 HE2 -0.46 -0.02 -0.15 -0.04 6.85 6.18 1oa3A1 ASN 186 H -0.48 0.18 0.09 -0.55 8.53 7.78 1oa3A1 ASN 186 HA -0.21 0.17 0.56 -0.75 4.76 4.52 1oa3A1 ASN 186 HB2 -0.12 0.16 0.09 -0.04 2.88 2.97 1oa3A1 ASN 186 HB3 -0.22 -0.01 0.18 -0.04 2.79 2.70 1oa3A1 ASN 186 HD21 -0.07 0.05 -0.03 -0.04 7.03 6.94 1oa3A1 ASN 186 HD22 -0.06 0.06 0.02 -0.04 7.74 7.72 1oa3A1 ALA 187 H -0.22 0.53 0.11 -0.55 8.40 8.27 1oa3A1 ALA 187 HA -0.33 0.06 0.30 -0.75 4.34 3.61 1oa3A1 ALA 187 HB3 -0.01 0.03 0.01 -0.04 1.41 1.41 1oa3A1 GLY 188 H -0.16 0.12 -0.29 -0.55 8.43 7.55 1oa3A1 GLY 188 HA2 -0.14 0.04 0.42 -0.51 4.01 3.81 1oa3A1 GLY 188 HA3 -0.11 0.07 0.25 -0.51 4.01 3.71 1oa3A1 GLY 189 H -0.21 0.29 -0.34 -0.55 8.43 7.63 1oa3A1 GLY 189 HA2 -0.15 0.22 0.84 -0.51 4.01 4.41 1oa3A1 GLY 189 HA3 -0.10 -0.03 0.28 -0.51 4.01 3.65 1oa3A1 GLN 190 H -0.27 0.16 -0.09 -0.55 8.47 7.72 1oa3A1 GLN 190 HA -0.03 0.18 0.63 -0.75 4.36 4.39 1oa3A1 GLN 190 HB2 -0.33 -0.05 -0.01 -0.04 2.15 1.71 1oa3A1 GLN 190 HB3 -0.04 -0.01 -0.19 -0.04 2.02 1.74 1oa3A1 GLN 190 HG2 -0.30 0.06 -0.20 -0.04 2.40 1.93 1oa3A1 GLN 190 HG3 -0.72 -0.06 -0.21 -0.04 2.39 1.36 1oa3A1 GLN 190 HE21 0.19 -0.12 -0.03 -0.04 6.97 6.96 1oa3A1 GLN 190 HE22 0.06 0.06 -0.12 -0.04 7.69 7.64 1oa3A1 TYR 191 H 0.20 0.76 0.23 -0.55 8.29 8.93 1oa3A1 TYR 191 HA -0.06 0.19 0.74 -0.75 4.56 4.68 1oa3A1 TYR 191 HB2 -0.00 0.04 -0.07 -0.04 3.06 2.99 1oa3A1 TYR 191 HB3 -0.00 0.05 -0.20 -0.04 2.98 2.79 1oa3A1 TYR 191 HD2 -0.01 0.05 -0.43 -0.04 7.15 6.72 1oa3A1 TYR 191 HE2 -0.01 0.10 -0.04 -0.04 6.85 6.86 1oa3A1 VAL 192 H 0.05 0.50 0.25 -0.55 8.24 8.48 1oa3A1 VAL 192 HA 0.07 0.08 0.71 -0.75 4.13 4.24 1oa3A1 VAL 192 HB 0.04 0.01 0.17 -0.04 2.12 2.31 1oa3A1 VAL 192 HG13 0.10 -0.01 -0.12 -0.04 0.97 0.90 1oa3A1 VAL 192 HG23 -0.18 -0.01 -0.03 -0.04 0.95 0.69 1oa3A1 LEU 193 H 0.16 0.69 0.44 -0.55 8.37 9.11 1oa3A1 LEU 193 HA 0.11 0.19 0.72 -0.75 4.35 4.62 1oa3A1 LEU 193 HB2 0.20 -0.02 -0.04 -0.04 1.64 1.74 1oa3A1 LEU 193 HB3 0.11 -0.01 0.00 -0.04 1.64 1.70 1oa3A1 LEU 193 HG 0.11 -0.02 -0.13 -0.04 1.64 1.55 1oa3A1 LEU 193 HD13 -0.01 0.01 -0.19 -0.04 0.93 0.70 1oa3A1 LEU 193 HD23 0.06 0.02 -0.24 -0.04 0.89 0.69 1oa3A1 SER 194 H 0.19 0.21 0.24 -0.55 8.46 8.56 1oa3A1 SER 194 HA 0.21 0.17 0.56 -0.75 4.49 4.68 1oa3A1 SER 194 HB2 0.24 -0.01 0.09 -0.04 3.95 4.22 1oa3A1 SER 194 HB3 0.27 0.24 -0.13 -0.04 3.93 4.27 1oa3A1 TYR 195 H 0.32 0.27 0.04 -0.55 8.29 8.37 1oa3A1 TYR 195 HA 0.23 0.10 0.73 -0.75 4.56 4.87 1oa3A1 TYR 195 HB2 0.19 0.03 -0.23 -0.04 3.06 3.01 1oa3A1 TYR 195 HB3 0.26 -0.04 0.14 -0.04 2.98 3.30 1oa3A1 TYR 195 HD2 0.30 0.05 -0.15 -0.04 7.15 7.31 1oa3A1 TYR 195 HE2 0.18 0.05 -0.07 -0.04 6.85 6.97 1oa3A1 GLN 196 H 0.43 0.52 0.29 -0.55 8.47 9.16 1oa3A1 GLN 196 HA 0.13 0.29 1.12 -0.75 4.36 5.15 1oa3A1 GLN 196 HB2 0.30 -0.04 -0.03 -0.04 2.15 2.34 1oa3A1 GLN 196 HB3 0.08 0.05 -0.02 -0.04 2.02 2.09 1oa3A1 GLN 196 HG2 0.20 -0.03 -0.24 -0.04 2.40 2.28 1oa3A1 GLN 196 HG3 0.22 0.02 -0.10 -0.04 2.39 2.49 1oa3A1 GLN 196 HE21 0.23 0.00 -0.13 -0.04 6.97 7.03 1oa3A1 GLN 196 HE22 0.11 0.02 -0.17 -0.04 7.69 7.61 1oa3A1 PHE 197 H -0.29 0.67 0.38 -0.55 8.34 8.54 1oa3A1 PHE 197 HA -0.22 0.17 0.85 -0.75 4.62 4.67 1oa3A1 PHE 197 HB2 -0.48 0.01 -0.16 -0.04 3.15 2.48 1oa3A1 PHE 197 HB3 -1.62 -0.01 0.05 -0.04 3.06 1.44 1oa3A1 PHE 197 HD2 -0.98 -0.03 -0.15 -0.04 7.28 6.08 1oa3A1 PHE 197 HE2 -0.25 -0.03 -0.15 -0.04 7.38 6.91 1oa3A1 PHE 197 HZ -0.53 -0.01 -0.16 -0.04 7.32 6.58 1oa3A1 GLY 198 H -0.77 0.52 0.23 -0.55 8.43 7.86 1oa3A1 GLY 198 HA2 -0.29 -0.00 0.51 -0.51 4.01 3.71 1oa3A1 GLY 198 HA3 -0.59 0.30 0.45 -0.51 4.01 3.66 1oa3A1 THR 199 H -0.23 0.56 0.19 -0.55 8.28 8.24 1oa3A1 THR 199 HA -0.20 0.06 0.81 -0.75 4.39 4.31 1oa3A1 THR 199 HB -0.18 -0.04 -0.13 -0.04 4.32 3.94 1oa3A1 THR 199 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.12 1oa3A1 GLU 200 H -0.22 0.11 0.04 -0.55 8.60 7.99 1oa3A1 GLU 200 HA -0.21 0.45 0.96 -0.75 4.29 4.74 1oa3A1 GLU 200 HB2 -0.32 -0.12 0.12 -0.04 2.09 1.74 1oa3A1 GLU 200 HB3 -0.33 0.05 -0.00 -0.04 1.99 1.66 1oa3A1 GLU 200 HG2 -0.02 0.15 -0.05 -0.04 2.34 2.37 1oa3A1 GLU 200 HG3 -0.18 -0.08 -0.21 -0.04 2.34 1.83 1oa3A1 PRO 201 HA -0.39 0.15 0.94 -0.51 4.44 4.63 1oa3A1 PRO 201 HB2 -1.37 0.08 -0.30 -0.04 2.28 0.65 1oa3A1 PRO 201 HB3 -2.10 -0.02 -0.16 -0.04 2.02 -0.30 1oa3A1 PRO 201 HG2 -0.81 0.03 -0.11 -0.04 2.03 1.09 1oa3A1 PRO 201 HG3 -1.11 0.03 -0.16 -0.04 2.03 0.74 1oa3A1 PRO 201 HD2 -0.60 -0.01 0.26 -0.04 3.68 3.29 1oa3A1 PRO 201 HD3 -0.40 0.37 0.01 -0.04 3.65 3.58 1oa3A1 PHE 202 H -0.02 0.61 0.33 -0.55 8.34 8.70 1oa3A1 PHE 202 HA -0.29 0.25 0.82 -0.75 4.62 4.65 1oa3A1 PHE 202 HB2 -0.07 -0.04 0.24 -0.04 3.15 3.23 1oa3A1 PHE 202 HB3 -0.08 0.18 0.01 -0.04 3.06 3.13 1oa3A1 PHE 202 HD2 -0.10 0.08 -0.33 -0.04 7.28 6.88 1oa3A1 PHE 202 HE2 -0.04 0.04 -0.29 -0.04 7.38 7.05 1oa3A1 PHE 202 HZ 0.04 0.02 -0.15 -0.04 7.32 7.20 1oa3A1 THR 203 H 0.19 0.23 0.34 -0.55 8.28 8.50 1oa3A1 THR 203 HA 0.26 0.26 0.72 -0.75 4.39 4.88 1oa3A1 THR 203 HB 0.15 -0.02 0.21 -0.04 4.32 4.62 1oa3A1 THR 203 HG23 0.11 0.00 -0.30 -0.04 1.22 0.98 1oa3A1 GLY 204 H 0.26 0.57 0.40 -0.55 8.43 9.12 1oa3A1 GLY 204 HA2 0.11 -0.01 0.38 -0.51 4.01 3.98 1oa3A1 GLY 204 HA3 0.22 0.22 0.84 -0.51 4.01 4.79 1oa3A1 SER 205 H -0.15 0.60 0.28 -0.55 8.46 8.64 1oa3A1 SER 205 HA -0.46 0.25 0.97 -0.75 4.49 4.50 1oa3A1 SER 205 HB2 -0.18 -0.12 0.21 -0.04 3.95 3.82 1oa3A1 SER 205 HB3 -0.25 0.03 0.10 -0.04 3.93 3.77 1oa3A1 GLY 206 H -1.42 0.66 0.32 -0.55 8.43 7.44 1oa3A1 GLY 206 HA2 -0.45 0.12 0.75 -0.51 4.01 3.92 1oa3A1 GLY 206 HA3 -0.84 -0.00 0.36 -0.51 4.01 3.01 1oa3A1 THR 207 H -0.08 0.68 0.38 -0.55 8.28 8.72 1oa3A1 THR 207 HA -0.15 0.38 1.02 -0.75 4.39 4.89 1oa3A1 THR 207 HB -0.12 -0.07 0.15 -0.04 4.32 4.24 1oa3A1 THR 207 HG23 -0.13 -0.01 -0.26 -0.04 1.22 0.79 1oa3A1 LEU 208 H -0.18 0.61 0.27 -0.55 8.37 8.52 1oa3A1 LEU 208 HA -0.71 0.16 0.92 -0.75 4.35 3.97 1oa3A1 LEU 208 HB2 -0.97 0.01 -0.02 -0.04 1.64 0.62 1oa3A1 LEU 208 HB3 -0.42 -0.06 0.17 -0.04 1.64 1.29 1oa3A1 LEU 208 HG -0.54 -0.01 -0.45 -0.04 1.64 0.60 1oa3A1 LEU 208 HD13 -0.40 0.02 -0.19 -0.04 0.93 0.32 1oa3A1 LEU 208 HD23 -0.54 0.01 -0.19 -0.04 0.89 0.12 1oa3A1 ASN 209 H -0.16 0.72 0.30 -0.55 8.53 8.85 1oa3A1 ASN 209 HA -0.19 0.13 0.96 -0.75 4.76 4.91 1oa3A1 ASN 209 HB2 -0.14 -0.01 0.02 -0.04 2.88 2.71 1oa3A1 ASN 209 HB3 -0.06 -0.02 0.19 -0.04 2.79 2.86 1oa3A1 ASN 209 HD21 -0.03 0.01 -0.16 -0.04 7.03 6.82 1oa3A1 ASN 209 HD22 -0.03 -0.06 -0.13 -0.04 7.74 7.47 1oa3A1 VAL 210 H -0.43 0.76 0.32 -0.55 8.24 8.34 1oa3A1 VAL 210 HA 0.05 0.15 1.06 -0.75 4.13 4.64 1oa3A1 VAL 210 HB -0.88 -0.01 0.18 -0.04 2.12 1.38 1oa3A1 VAL 210 HG13 0.28 0.00 -0.19 -0.04 0.97 1.02 1oa3A1 VAL 210 HG23 -0.52 -0.01 -0.17 -0.04 0.95 0.21 1oa3A1 ALA 211 H 0.08 0.44 0.23 -0.55 8.40 8.61 1oa3A1 ALA 211 HA 0.03 0.02 0.46 -0.75 4.34 4.09 1oa3A1 ALA 211 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 1oa3A1 SER 212 H 0.14 0.37 0.12 -0.55 8.46 8.54 1oa3A1 SER 212 HA 0.12 0.24 0.60 -0.75 4.49 4.70 1oa3A1 SER 212 HB2 0.07 0.08 -0.22 -0.04 3.95 3.83 1oa3A1 SER 212 HB3 0.09 -0.09 -0.01 -0.04 3.93 3.87 1oa3A1 TRP 213 H 0.20 0.32 0.27 -0.55 7.97 8.21 1oa3A1 TRP 213 HA -0.00 0.28 0.78 -0.75 4.62 4.92 1oa3A1 TRP 213 HB2 0.10 -0.00 -0.05 -0.04 3.23 3.23 1oa3A1 TRP 213 HB3 0.05 -0.07 0.08 -0.04 3.23 3.25 1oa3A1 TRP 213 HD1 -0.66 -0.05 0.11 -0.04 7.22 6.58 1oa3A1 TRP 213 HE1 -0.45 -0.06 -0.11 -0.04 10.20 9.53 1oa3A1 TRP 213 HE3 -0.00 -0.06 -0.22 -0.04 7.59 7.27 1oa3A1 TRP 213 HZ2 0.21 -0.02 -0.27 -0.04 7.44 7.32 1oa3A1 TRP 213 HZ3 0.28 -0.00 -0.32 -0.04 7.13 7.04 1oa3A1 TRP 213 HH2 -0.03 0.10 -0.14 -0.04 7.19 7.07 1oa3A1 THR 214 H -0.52 0.56 0.37 -0.55 8.28 8.13 1oa3A1 THR 214 HA -0.19 0.20 0.95 -0.75 4.39 4.60 1oa3A1 THR 214 HB -0.12 0.07 0.08 -0.04 4.32 4.31 1oa3A1 THR 214 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.05 1oa3A1 ALA 215 H -0.37 0.35 0.23 -0.55 8.40 8.06 1oa3A1 ALA 215 HA -0.43 0.31 0.68 -0.75 4.34 4.14 1oa3A1 ALA 215 HB3 -1.17 0.01 -0.03 -0.04 1.41 0.18 1oa3A1 SER 216 H -0.09 0.55 0.23 -0.55 8.46 8.61 1oa3A1 SER 216 HA -0.06 0.13 0.51 -0.75 4.49 4.32 1oa3A1 SER 216 HB2 -0.02 0.01 0.04 -0.04 3.95 3.94 1oa3A1 SER 216 HB3 -0.07 0.09 -0.05 -0.04 3.93 3.86 1oa3A1 ILE 217 H 0.05 0.25 0.15 -0.55 8.25 8.15 1oa3A1 ILE 217 HA 0.12 0.18 0.96 -0.75 4.18 4.68 1oa3A1 ILE 217 HB 0.09 0.02 0.19 -0.04 1.89 2.15 1oa3A1 ILE 217 HG12 0.20 -0.00 -0.01 -0.04 1.49 1.63 1oa3A1 ILE 217 HG13 0.31 -0.08 -0.28 -0.04 1.21 1.13 1oa3A1 ILE 217 HG23 0.06 0.00 -0.07 -0.04 0.93 0.88 1oa3A1 ILE 217 HD13 0.18 0.02 -0.08 -0.04 0.88 0.95 1oa3A1 ASN 218 H 0.05 0.62 0.20 -0.55 8.53 8.85 1oa3A1 ASN 218 HA 0.02 0.30 0.84 -0.75 4.76 5.17 1oa3A1 ASN 218 HB2 0.02 -0.03 0.07 -0.04 2.88 2.90 1oa3A1 ASN 218 HB3 0.01 0.03 0.06 -0.04 2.79 2.85 1oa3A1 ASN 218 HD21 0.01 0.01 -0.21 -0.04 7.03 6.80 1oa3A1 ASN 218 HD22 0.02 -0.01 -0.17 -0.04 7.74 7.54