============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 3 1.000 -54.894 70.134 14.009 -99.200 -91.000 TRP 36 1.040 -33.177 79.217 14.295 -99.200 -91.000 TRP6 36 1.020 -32.399 79.156 12.069 -99.200 -91.000 TYR 51 0.840 -35.527 62.670 9.169 -99.200 -91.000 PHE 53 1.000 -46.484 60.344 5.741 -99.200 -91.000 TRP 62 1.040 -41.351 54.966 16.414 -99.200 -91.000 TRP6 62 1.020 -42.552 55.430 14.429 -99.200 -91.000 TRP 63 1.040 -35.392 60.331 19.114 -99.200 -91.000 TRP6 63 1.020 -33.064 60.602 18.782 -99.200 -91.000 PHE 70 1.000 -25.702 59.379 15.762 -99.200 -91.000 TYR 73 0.840 -23.698 63.675 20.271 -99.200 -91.000 HIS 94 0.900 -31.078 69.221 12.060 -99.200 -91.000 PHE 118 1.000 -35.792 64.209 3.148 -99.200 -91.000 TYR 134 0.840 -38.670 79.434 26.904 -99.200 -91.000 HIS 142 0.900 -37.000 74.725 23.942 -99.200 -91.000 PHE 143 1.000 -40.828 69.035 25.797 -99.200 -91.000 PHE 146 1.000 -39.549 68.489 31.806 -99.200 -91.000 TRP 147 1.040 -38.195 64.286 26.581 -99.200 -91.000 TRP6 147 1.020 -39.330 63.049 28.246 -99.200 -91.000 PHE 177 1.000 -58.014 73.132 9.484 -99.200 -91.000 TYR 244 0.840 -56.065 70.932 26.888 -99.200 -91.000 TYR 245 0.840 -57.649 67.383 22.669 -99.200 -91.000 PHE 248 1.000 -60.927 70.909 19.515 -99.200 -91.000 PHE 252 1.000 -61.105 60.710 24.112 -99.200 -91.000 PHE 254 1.000 -62.619 55.475 26.415 -99.200 -91.000 PHE 263 1.000 -76.232 57.661 30.163 -99.200 -91.000 PHE 265 1.000 -65.213 59.298 27.406 -99.200 -91.000 HIS 271 0.900 -71.789 60.564 18.639 -99.200 -91.000 PHE 295 1.000 -61.804 61.325 10.853 -99.200 -91.000 HIS 298 0.900 -71.304 62.745 11.001 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3c3dA1 ILE 2 HA -0.06 0.12 0.38 -0.75 4.18 3.87 3c3dA1 ILE 2 HB -0.28 0.03 0.06 -0.04 1.89 1.66 3c3dA1 ILE 2 HG12 -0.08 -0.05 -0.02 -0.04 1.49 1.30 3c3dA1 ILE 2 HG13 -0.20 0.03 0.03 -0.04 1.21 1.03 3c3dA1 ILE 2 HG23 0.12 -0.04 -0.23 -0.04 0.93 0.73 3c3dA1 ILE 2 HD13 -0.43 0.00 -0.22 -0.04 0.88 0.19 3c3dA1 ILE 3 H 0.05 0.51 0.38 -0.55 8.25 8.64 3c3dA1 ILE 3 HA 0.01 0.30 1.16 -0.75 4.18 4.90 3c3dA1 ILE 3 HB 0.08 -0.09 0.04 -0.04 1.89 1.88 3c3dA1 ILE 3 HG12 0.06 -0.08 -0.13 -0.04 1.49 1.29 3c3dA1 ILE 3 HG13 0.01 0.17 -0.22 -0.04 1.21 1.12 3c3dA1 ILE 3 HG23 0.09 -0.02 -0.24 -0.04 0.93 0.71 3c3dA1 ILE 3 HD13 0.02 0.01 -0.16 -0.04 0.88 0.70 3c3dA1 PHE 4 H 0.12 0.74 0.37 -0.55 8.34 9.01 3c3dA1 PHE 4 HA 0.02 0.23 0.78 -0.75 4.62 4.90 3c3dA1 PHE 4 HB2 0.00 -0.04 0.25 -0.04 3.15 3.33 3c3dA1 PHE 4 HB3 0.01 -0.06 0.01 -0.04 3.06 2.98 3c3dA1 PHE 4 HD2 -0.01 -0.07 -0.20 -0.04 7.28 6.96 3c3dA1 PHE 4 HE2 0.07 0.02 -0.18 -0.04 7.38 7.25 3c3dA1 PHE 4 HZ 0.24 0.04 -0.18 -0.04 7.32 7.37 3c3dA1 SER 5 H 0.09 0.71 0.35 -0.55 8.46 9.07 3c3dA1 SER 5 HA 0.09 0.12 1.05 -0.75 4.49 5.00 3c3dA1 SER 5 HB2 0.11 0.07 -0.27 -0.04 3.95 3.81 3c3dA1 SER 5 HB3 0.08 0.01 -0.09 -0.04 3.93 3.89 3c3dA1 GLY 6 H 0.05 0.29 0.17 -0.55 8.43 8.39 3c3dA1 GLY 6 HA2 0.01 0.04 0.50 -0.51 4.01 4.05 3c3dA1 GLY 6 HA3 -0.01 0.13 0.36 -0.51 4.01 3.98 3c3dA1 GLY 7 H -0.03 0.10 0.14 -0.55 8.43 8.09 3c3dA1 GLY 7 HA2 -0.02 0.06 0.35 -0.51 4.01 3.90 3c3dA1 GLY 7 HA3 -0.02 -0.08 0.46 -0.51 4.01 3.86 3c3dA1 THR 8 H 0.01 0.03 0.24 -0.55 8.28 8.01 3c3dA1 THR 8 HA 0.09 0.30 0.98 -0.75 4.39 5.00 3c3dA1 THR 8 HB 0.04 0.08 0.08 -0.04 4.32 4.48 3c3dA1 THR 8 HG23 0.26 0.03 -0.08 -0.04 1.22 1.39 3c3dA1 GLY 9 H -0.03 -0.07 0.16 -0.55 8.43 7.94 3c3dA1 GLY 9 HA2 -0.14 0.09 0.46 -0.51 4.01 3.92 3c3dA1 GLY 9 HA3 -0.05 0.40 0.38 -0.51 4.01 4.23 3c3dA1 THR 10 H -0.01 0.15 -0.19 -0.55 8.28 7.68 3c3dA1 THR 10 HA -0.01 0.07 0.34 -0.75 4.39 4.04 3c3dA1 THR 10 HB 0.05 -0.03 0.06 -0.04 4.32 4.36 3c3dA1 THR 10 HG23 0.08 0.06 -0.13 -0.04 1.22 1.19 3c3dA1 PRO 11 HA 0.10 0.07 0.41 -0.51 4.44 4.51 3c3dA1 PRO 11 HB2 0.34 0.05 -0.10 -0.04 2.28 2.53 3c3dA1 PRO 11 HB3 0.21 -0.01 -0.06 -0.04 2.02 2.11 3c3dA1 PRO 11 HG2 0.01 0.20 -0.00 -0.04 2.03 2.20 3c3dA1 PRO 11 HG3 0.16 0.18 0.03 -0.04 2.03 2.36 3c3dA1 PRO 11 HD2 0.01 -0.15 -0.53 -0.04 3.68 2.97 3c3dA1 PRO 11 HD3 0.07 0.06 -0.15 -0.04 3.65 3.59 3c3dA1 LYS 12 H -0.34 0.44 -0.45 -0.55 8.42 7.52 3c3dA1 LYS 12 HA -0.87 0.02 0.41 -0.75 4.32 3.13 3c3dA1 LYS 12 HB2 -0.42 0.22 0.18 -0.04 1.87 1.81 3c3dA1 LYS 12 HB3 -0.43 -0.06 -0.02 -0.04 1.79 1.24 3c3dA1 LYS 12 HG2 -2.01 -0.07 -0.02 -0.04 1.46 -0.68 3c3dA1 LYS 12 HG3 -1.51 0.12 0.04 -0.04 1.46 0.07 3c3dA1 LYS 12 HD2 -0.43 -0.01 -0.03 -0.04 1.69 1.18 3c3dA1 LYS 12 HD3 -0.44 -0.03 -0.03 -0.04 1.68 1.14 3c3dA1 LYS 12 HE2 -1.10 -0.00 -0.08 -0.04 2.99 1.77 3c3dA1 LYS 12 HE3 -0.73 -0.01 -0.08 -0.04 2.99 2.12 3c3dA1 LEU 13 H -0.12 0.37 -0.17 -0.55 8.37 7.90 3c3dA1 LEU 13 HA -0.05 0.05 0.49 -0.75 4.35 4.08 3c3dA1 LEU 13 HB2 -0.05 0.03 0.08 -0.04 1.64 1.66 3c3dA1 LEU 13 HB3 -0.01 0.09 0.13 -0.04 1.64 1.80 3c3dA1 LEU 13 HG 0.01 -0.01 -0.19 -0.04 1.64 1.42 3c3dA1 LEU 13 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.82 3c3dA1 LEU 13 HD23 0.00 0.00 -0.08 -0.04 0.89 0.78 3c3dA1 LEU 14 H 0.00 0.56 -0.16 -0.55 8.37 8.23 3c3dA1 LEU 14 HA 0.07 0.03 0.36 -0.75 4.35 4.06 3c3dA1 LEU 14 HB2 0.09 0.09 0.08 -0.04 1.64 1.86 3c3dA1 LEU 14 HB3 0.13 -0.01 -0.07 -0.04 1.64 1.65 3c3dA1 LEU 14 HG 0.10 0.07 -0.09 -0.04 1.64 1.68 3c3dA1 LEU 14 HD13 0.24 -0.03 -0.17 -0.04 0.93 0.94 3c3dA1 LEU 14 HD23 0.19 0.01 -0.12 -0.04 0.89 0.93 3c3dA1 ASP 15 H 0.01 0.33 -0.57 -0.55 8.40 7.63 3c3dA1 ASP 15 HA -0.03 0.04 0.32 -0.75 4.63 4.20 3c3dA1 ASP 15 HB2 0.35 0.05 0.10 -0.04 2.71 3.16 3c3dA1 ASP 15 HB3 0.09 0.27 0.09 -0.04 2.70 3.11 3c3dA1 GLY 16 H -0.00 0.32 -0.47 -0.55 8.43 7.73 3c3dA1 GLY 16 HA2 0.01 0.08 0.57 -0.51 4.01 4.16 3c3dA1 GLY 16 HA3 0.00 0.04 -0.13 -0.51 4.01 3.41 3c3dA1 LEU 17 H 0.02 0.51 -0.02 -0.55 8.37 8.33 3c3dA1 LEU 17 HA 0.03 0.03 0.33 -0.75 4.35 3.98 3c3dA1 LEU 17 HB2 0.05 0.06 0.11 -0.04 1.64 1.82 3c3dA1 LEU 17 HB3 0.07 0.03 -0.15 -0.04 1.64 1.56 3c3dA1 LEU 17 HG 0.04 -0.03 -0.03 -0.04 1.64 1.58 3c3dA1 LEU 17 HD13 0.06 -0.00 -0.13 -0.04 0.93 0.81 3c3dA1 LEU 17 HD23 0.03 0.00 -0.07 -0.04 0.89 0.82 3c3dA1 LYS 18 H 0.01 0.54 -0.32 -0.55 8.42 8.10 3c3dA1 LYS 18 HA 0.10 0.10 0.44 -0.75 4.32 4.20 3c3dA1 LYS 18 HB2 0.08 -0.07 0.11 -0.04 1.87 1.95 3c3dA1 LYS 18 HB3 -0.05 0.03 0.05 -0.04 1.79 1.77 3c3dA1 LYS 18 HG2 -0.08 0.16 -0.08 -0.04 1.46 1.42 3c3dA1 LYS 18 HG3 -0.05 -0.04 -0.27 -0.04 1.46 1.06 3c3dA1 LYS 18 HD2 -0.51 -0.05 -0.04 -0.04 1.69 1.04 3c3dA1 LYS 18 HD3 -0.45 -0.04 -0.12 -0.04 1.68 1.03 3c3dA1 LYS 18 HE2 -0.10 -0.04 -0.01 -0.04 2.99 2.80 3c3dA1 LYS 18 HE3 -0.19 0.07 0.01 -0.04 2.99 2.85 3c3dA1 GLU 19 H 0.01 0.36 -0.71 -0.55 8.60 7.72 3c3dA1 GLU 19 HA 0.01 0.12 0.74 -0.75 4.29 4.41 3c3dA1 GLU 19 HB2 0.01 0.20 0.09 -0.04 2.09 2.35 3c3dA1 GLU 19 HB3 0.01 -0.11 0.12 -0.04 1.99 1.97 3c3dA1 GLU 19 HG2 -0.00 0.21 0.01 -0.04 2.34 2.52 3c3dA1 GLU 19 HG3 0.01 -0.12 0.06 -0.04 2.34 2.24 3c3dA1 ILE 20 H 0.02 0.34 -0.20 -0.55 8.25 7.86 3c3dA1 ILE 20 HA 0.01 0.19 0.95 -0.75 4.18 4.58 3c3dA1 ILE 20 HB 0.01 -0.05 0.12 -0.04 1.89 1.93 3c3dA1 ILE 20 HG12 0.02 0.05 -0.01 -0.04 1.49 1.51 3c3dA1 ILE 20 HG13 0.02 0.07 -0.23 -0.04 1.21 1.02 3c3dA1 ILE 20 HG23 0.01 -0.00 -0.20 -0.04 0.93 0.69 3c3dA1 ILE 20 HD13 0.02 -0.01 -0.26 -0.04 0.88 0.60 3c3dA1 LEU 21 H 0.03 0.28 -0.03 -0.55 8.37 8.11 3c3dA1 LEU 21 HA 0.01 0.15 0.68 -0.75 4.35 4.43 3c3dA1 LEU 21 HB2 0.02 0.06 -0.08 -0.04 1.64 1.61 3c3dA1 LEU 21 HB3 0.00 0.05 -0.05 -0.04 1.64 1.60 3c3dA1 LEU 21 HG 0.01 -0.04 -0.37 -0.04 1.64 1.19 3c3dA1 LEU 21 HD13 -0.03 -0.01 -0.09 -0.04 0.93 0.76 3c3dA1 LEU 21 HD23 -0.01 0.02 0.07 -0.04 0.89 0.93 3c3dA1 PRO 22 HA 0.03 0.05 0.53 -0.51 4.44 4.54 3c3dA1 PRO 22 HB2 0.01 -0.06 0.04 -0.04 2.28 2.22 3c3dA1 PRO 22 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 3c3dA1 PRO 22 HG2 -0.01 0.01 0.11 -0.04 2.03 2.10 3c3dA1 PRO 22 HG3 -0.00 0.07 0.07 -0.04 2.03 2.12 3c3dA1 PRO 22 HD2 -0.00 0.15 0.18 -0.04 3.68 3.97 3c3dA1 PRO 22 HD3 0.00 0.14 0.11 -0.04 3.65 3.87 3c3dA1 GLU 23 H 0.06 0.18 0.22 -0.55 8.60 8.52 3c3dA1 GLU 23 HA 0.11 0.12 0.35 -0.75 4.29 4.12 3c3dA1 GLU 23 HB2 0.09 -0.03 0.15 -0.04 2.09 2.25 3c3dA1 GLU 23 HB3 0.12 -0.07 -0.01 -0.04 1.99 1.99 3c3dA1 GLU 23 HG2 0.33 -0.01 0.12 -0.04 2.34 2.73 3c3dA1 GLU 23 HG3 0.13 0.15 0.18 -0.04 2.34 2.76 3c3dA1 GLU 24 H 0.02 0.03 -0.32 -0.55 8.60 7.78 3c3dA1 GLU 24 HA -0.02 0.31 0.24 -0.75 4.29 4.07 3c3dA1 GLU 24 HB2 -0.01 0.00 -0.10 -0.04 2.09 1.94 3c3dA1 GLU 24 HB3 -0.01 0.06 0.06 -0.04 1.99 2.06 3c3dA1 GLU 24 HG2 0.00 0.02 0.00 -0.04 2.34 2.32 3c3dA1 GLU 24 HG3 0.01 -0.02 -0.01 -0.04 2.34 2.28 3c3dA1 GLU 25 H -0.01 0.40 -0.47 -0.55 8.60 7.98 3c3dA1 GLU 25 HA -0.04 0.13 0.62 -0.75 4.29 4.25 3c3dA1 GLU 25 HB2 -0.02 0.16 0.01 -0.04 2.09 2.19 3c3dA1 GLU 25 HB3 -0.05 -0.00 0.10 -0.04 1.99 2.00 3c3dA1 GLU 25 HG2 -0.01 -0.11 -0.04 -0.04 2.34 2.13 3c3dA1 GLU 25 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 3c3dA1 LEU 26 H -0.03 0.39 -0.34 -0.55 8.37 7.85 3c3dA1 LEU 26 HA -0.04 0.20 0.82 -0.75 4.35 4.58 3c3dA1 LEU 26 HB2 -0.02 -0.00 0.11 -0.04 1.64 1.68 3c3dA1 LEU 26 HB3 0.03 -0.04 -0.12 -0.04 1.64 1.47 3c3dA1 LEU 26 HG 0.05 0.05 -0.22 -0.04 1.64 1.49 3c3dA1 LEU 26 HD13 0.23 -0.01 -0.20 -0.04 0.93 0.91 3c3dA1 LEU 26 HD23 0.01 0.03 -0.21 -0.04 0.89 0.68 3c3dA1 THR 27 H -0.05 0.34 0.15 -0.55 8.28 8.17 3c3dA1 THR 27 HA -0.07 0.27 0.96 -0.75 4.39 4.80 3c3dA1 THR 27 HB -0.05 0.05 0.15 -0.04 4.32 4.44 3c3dA1 THR 27 HG23 0.00 -0.02 -0.17 -0.04 1.22 0.99 3c3dA1 VAL 28 H -0.06 0.61 0.25 -0.55 8.24 8.49 3c3dA1 VAL 28 HA 0.06 0.23 1.09 -0.75 4.13 4.75 3c3dA1 VAL 28 HB -0.02 -0.10 0.08 -0.04 2.12 2.03 3c3dA1 VAL 28 HG13 0.09 -0.01 -0.21 -0.04 0.97 0.80 3c3dA1 VAL 28 HG23 -0.00 0.01 -0.23 -0.04 0.95 0.69 3c3dA1 VAL 29 H 0.15 0.56 0.24 -0.55 8.24 8.64 3c3dA1 VAL 29 HA 0.00 0.25 0.88 -0.75 4.13 4.51 3c3dA1 VAL 29 HB 0.10 -0.03 0.08 -0.04 2.12 2.23 3c3dA1 VAL 29 HG13 -0.22 -0.01 -0.16 -0.04 0.97 0.54 3c3dA1 VAL 29 HG23 0.20 0.01 -0.15 -0.04 0.95 0.97 3c3dA1 VAL 30 H -0.04 0.69 0.38 -0.55 8.24 8.73 3c3dA1 VAL 30 HA -0.02 0.24 1.13 -0.75 4.13 4.72 3c3dA1 VAL 30 HB -0.03 -0.07 -0.08 -0.04 2.12 1.91 3c3dA1 VAL 30 HG13 -0.00 0.04 -0.35 -0.04 0.97 0.61 3c3dA1 VAL 30 HG23 0.01 0.04 -0.22 -0.04 0.95 0.75 3c3dA1 ASN 31 H -0.04 0.50 0.35 -0.55 8.53 8.80 3c3dA1 ASN 31 HA -0.08 0.10 0.52 -0.75 4.76 4.54 3c3dA1 ASN 31 HB2 -0.06 0.35 0.24 -0.04 2.88 3.38 3c3dA1 ASN 31 HB3 -0.05 -0.16 0.30 -0.04 2.79 2.84 3c3dA1 ASN 31 HD21 -0.13 0.03 0.04 -0.04 7.03 6.93 3c3dA1 ASN 31 HD22 -0.11 -0.12 0.08 -0.04 7.74 7.55 3c3dA1 THR 32 H -0.06 0.19 0.23 -0.55 8.28 8.09 3c3dA1 THR 32 HA -0.05 0.08 1.00 -0.75 4.39 4.67 3c3dA1 THR 32 HB -0.04 -0.04 0.23 -0.04 4.32 4.42 3c3dA1 THR 32 HG23 -0.05 0.06 -0.09 -0.04 1.22 1.10 3c3dA1 ALA 33 H -0.06 0.08 0.11 -0.55 8.40 7.98 3c3dA1 ALA 33 HA -0.00 0.42 0.38 -0.75 4.34 4.39 3c3dA1 ALA 33 HB3 -0.06 0.01 0.03 -0.04 1.41 1.36 3c3dA1 GLU 34 H -0.05 -0.03 -0.52 -0.55 8.60 7.46 3c3dA1 GLU 34 HA 0.07 0.14 0.86 -0.75 4.29 4.60 3c3dA1 GLU 34 HB2 -0.02 -0.05 -0.06 -0.04 2.09 1.92 3c3dA1 GLU 34 HB3 0.04 -0.02 0.11 -0.04 1.99 2.08 3c3dA1 GLU 34 HG2 -0.15 -0.05 -0.09 -0.04 2.34 2.01 3c3dA1 GLU 34 HG3 -0.14 -0.05 -0.02 -0.04 2.34 2.08 3c3dA1 ASP 35 H -0.02 0.38 -0.10 -0.55 8.40 8.12 3c3dA1 ASP 35 HA -0.09 0.17 0.65 -0.75 4.63 4.61 3c3dA1 ASP 35 HB2 -0.04 0.15 0.22 -0.04 2.71 3.00 3c3dA1 ASP 35 HB3 -0.15 -0.04 0.02 -0.04 2.70 2.49 3c3dA1 LEU 36 H -0.17 0.43 0.41 -0.55 8.37 8.48 3c3dA1 LEU 36 HA -0.04 0.15 0.77 -0.75 4.35 4.48 3c3dA1 LEU 36 HB2 -0.12 -0.05 0.05 -0.04 1.64 1.47 3c3dA1 LEU 36 HB3 -0.09 0.09 -0.12 -0.04 1.64 1.47 3c3dA1 LEU 36 HG -0.36 0.10 -0.25 -0.04 1.64 1.08 3c3dA1 LEU 36 HD13 -0.44 -0.03 -0.01 -0.04 0.93 0.42 3c3dA1 LEU 36 HD23 -0.31 0.03 0.11 -0.04 0.89 0.68 3c3dA1 TRP 37 H 0.28 0.19 0.11 -0.55 7.97 8.00 3c3dA1 TRP 37 HA -0.04 0.11 0.45 -0.75 4.62 4.39 3c3dA1 TRP 37 HB2 -0.02 0.01 0.10 -0.04 3.23 3.28 3c3dA1 TRP 37 HB3 -0.01 -0.03 -0.17 -0.04 3.23 2.98 3c3dA1 TRP 37 HD1 -0.02 0.01 -0.03 -0.04 7.22 7.14 3c3dA1 TRP 37 HE1 -0.01 0.05 -0.08 -0.04 10.20 10.12 3c3dA1 TRP 37 HE3 0.00 -0.03 -0.48 -0.04 7.59 7.04 3c3dA1 TRP 37 HZ2 -0.00 0.05 -0.05 -0.04 7.44 7.39 3c3dA1 TRP 37 HZ3 0.01 0.14 0.02 -0.04 7.13 7.26 3c3dA1 TRP 37 HH2 0.00 0.06 0.01 -0.04 7.19 7.22 3c3dA1 VAL 38 H 0.03 0.84 0.24 -0.55 8.24 8.80 3c3dA1 VAL 38 HA 0.08 0.16 0.87 -0.75 4.13 4.49 3c3dA1 VAL 38 HB -0.02 -0.00 0.06 -0.04 2.12 2.11 3c3dA1 VAL 38 HG13 0.06 0.01 -0.10 -0.04 0.97 0.90 3c3dA1 VAL 38 HG23 -0.03 0.02 -0.28 -0.04 0.95 0.62 3c3dA1 SER 39 H 0.09 0.21 0.11 -0.55 8.46 8.32 3c3dA1 SER 39 HA 0.08 0.06 0.33 -0.75 4.49 4.21 3c3dA1 SER 39 HB2 0.11 0.13 -0.10 -0.04 3.95 4.05 3c3dA1 SER 39 HB3 0.09 0.01 0.17 -0.04 3.93 4.17 3c3dA1 GLY 40 H 0.15 0.06 -0.30 -0.55 8.43 7.79 3c3dA1 GLY 40 HA2 0.16 0.00 0.22 -0.51 4.01 3.87 3c3dA1 GLY 40 HA3 0.13 0.13 0.41 -0.51 4.01 4.17 3c3dA1 ASN 41 H 0.19 0.44 -0.45 -0.55 8.53 8.17 3c3dA1 ASN 41 HA 0.32 0.17 0.89 -0.75 4.76 5.38 3c3dA1 ASN 41 HB2 0.13 0.03 -0.12 -0.04 2.88 2.89 3c3dA1 ASN 41 HB3 0.08 0.02 -0.23 -0.04 2.79 2.62 3c3dA1 ASN 41 HD21 0.11 -0.02 -0.12 -0.04 7.03 6.96 3c3dA1 ASN 41 HD22 0.13 0.07 -0.13 -0.04 7.74 7.77 3c3dA1 LEU 42 H -0.69 0.18 0.12 -0.55 8.37 7.43 3c3dA1 LEU 42 HA -1.01 0.07 0.47 -0.75 4.35 3.13 3c3dA1 LEU 42 HB2 -2.70 0.02 0.02 -0.04 1.64 -1.06 3c3dA1 LEU 42 HB3 -0.80 0.01 0.08 -0.04 1.64 0.89 3c3dA1 LEU 42 HG -0.49 -0.06 -0.46 -0.04 1.64 0.59 3c3dA1 LEU 42 HD13 -0.83 0.01 -0.24 -0.04 0.93 -0.17 3c3dA1 LEU 42 HD23 -0.33 0.01 -0.10 -0.04 0.89 0.43 3c3dA1 ILE 43 H -0.43 0.78 0.37 -0.55 8.25 8.43 3c3dA1 ILE 43 HA -0.51 0.14 1.00 -0.75 4.18 4.05 3c3dA1 ILE 43 HB -0.25 0.07 0.24 -0.04 1.89 1.90 3c3dA1 ILE 43 HG12 -1.58 -0.02 -0.12 -0.04 1.49 -0.27 3c3dA1 ILE 43 HG13 -0.42 0.16 -0.08 -0.04 1.21 0.83 3c3dA1 ILE 43 HG23 -0.20 -0.03 -0.14 -0.04 0.93 0.51 3c3dA1 ILE 43 HD13 -0.13 -0.01 -0.08 -0.04 0.88 0.62 3c3dA1 SER 44 H -0.15 0.24 -0.03 -0.55 8.46 7.98 3c3dA1 SER 44 HA -0.11 0.20 0.85 -0.75 4.49 4.68 3c3dA1 SER 44 HB2 -0.09 0.02 0.15 -0.04 3.95 3.99 3c3dA1 SER 44 HB3 -0.07 -0.07 0.11 -0.04 3.93 3.86 3c3dA1 PRO 45 HA 0.05 0.04 0.40 -0.51 4.44 4.42 3c3dA1 PRO 45 HB2 0.03 0.06 -0.04 -0.04 2.28 2.29 3c3dA1 PRO 45 HB3 0.00 0.06 0.02 -0.04 2.02 2.06 3c3dA1 PRO 45 HG2 -0.01 -0.09 0.01 -0.04 2.03 1.90 3c3dA1 PRO 45 HG3 0.01 0.17 -0.05 -0.04 2.03 2.11 3c3dA1 PRO 45 HD2 -0.06 0.12 0.02 -0.04 3.68 3.73 3c3dA1 PRO 45 HD3 -0.07 0.25 -0.26 -0.04 3.65 3.53 3c3dA1 ASP 46 H -0.01 0.16 -0.13 -0.55 8.40 7.88 3c3dA1 ASP 46 HA 0.06 0.13 0.49 -0.75 4.63 4.56 3c3dA1 ASP 46 HB2 -0.02 0.32 0.12 -0.04 2.71 3.09 3c3dA1 ASP 46 HB3 0.01 0.05 0.05 -0.04 2.70 2.77 3c3dA1 LEU 47 H -0.02 0.06 -0.24 -0.55 8.37 7.62 3c3dA1 LEU 47 HA -0.01 0.13 0.37 -0.75 4.35 4.09 3c3dA1 LEU 47 HB2 -0.05 -0.07 0.08 -0.04 1.64 1.56 3c3dA1 LEU 47 HB3 -0.05 0.04 -0.10 -0.04 1.64 1.49 3c3dA1 LEU 47 HG -0.04 0.03 -0.11 -0.04 1.64 1.48 3c3dA1 LEU 47 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.77 3c3dA1 LEU 47 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.68 3c3dA1 ASP 48 H -0.05 0.56 -0.10 -0.55 8.40 8.27 3c3dA1 ASP 48 HA -0.26 0.08 0.38 -0.75 4.63 4.07 3c3dA1 ASP 48 HB2 -0.03 0.03 0.07 -0.04 2.71 2.73 3c3dA1 ASP 48 HB3 -0.38 -0.07 -0.06 -0.04 2.70 2.15 3c3dA1 THR 49 H 0.03 0.47 -0.22 -0.55 8.28 8.01 3c3dA1 THR 49 HA 0.19 -0.04 0.35 -0.75 4.39 4.13 3c3dA1 THR 49 HB 0.16 0.09 0.12 -0.04 4.32 4.65 3c3dA1 THR 49 HG23 0.32 0.01 -0.11 -0.04 1.22 1.40 3c3dA1 VAL 50 H 0.09 0.38 -0.36 -0.55 8.24 7.79 3c3dA1 VAL 50 HA 0.26 0.03 0.34 -0.75 4.13 4.00 3c3dA1 VAL 50 HB 0.09 0.15 0.07 -0.04 2.12 2.38 3c3dA1 VAL 50 HG13 0.23 0.00 -0.19 -0.04 0.97 0.98 3c3dA1 VAL 50 HG23 0.15 0.02 -0.06 -0.04 0.95 1.02 3c3dA1 LEU 51 H 0.02 0.44 -0.20 -0.55 8.37 8.08 3c3dA1 LEU 51 HA 0.19 0.07 0.30 -0.75 4.35 4.16 3c3dA1 LEU 51 HB2 -0.14 0.02 0.12 -0.04 1.64 1.60 3c3dA1 LEU 51 HB3 0.35 -0.00 -0.12 -0.04 1.64 1.82 3c3dA1 LEU 51 HG -0.01 0.17 -0.04 -0.04 1.64 1.72 3c3dA1 LEU 51 HD13 -0.07 -0.04 -0.13 -0.04 0.93 0.65 3c3dA1 LEU 51 HD23 0.03 0.02 -0.10 -0.04 0.89 0.79 3c3dA1 TYR 52 H -0.04 0.65 -0.24 -0.55 8.29 8.12 3c3dA1 TYR 52 HA -0.05 0.08 0.32 -0.75 4.56 4.15 3c3dA1 TYR 52 HB2 0.05 0.11 0.01 -0.04 3.06 3.19 3c3dA1 TYR 52 HB3 -0.06 -0.14 -0.27 -0.04 2.98 2.48 3c3dA1 TYR 52 HD2 -0.00 0.01 -0.24 -0.04 7.15 6.88 3c3dA1 TYR 52 HE2 0.16 -0.05 -0.11 -0.04 6.85 6.80 3c3dA1 LEU 53 H 0.19 0.59 -0.22 -0.55 8.37 8.38 3c3dA1 LEU 53 HA -0.02 -0.08 0.47 -0.75 4.35 3.98 3c3dA1 LEU 53 HB2 0.19 0.04 0.07 -0.04 1.64 1.91 3c3dA1 LEU 53 HB3 0.13 0.12 0.12 -0.04 1.64 1.97 3c3dA1 LEU 53 HG 0.31 0.02 -0.06 -0.04 1.64 1.88 3c3dA1 LEU 53 HD13 -0.39 0.00 -0.28 -0.04 0.93 0.21 3c3dA1 LEU 53 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 3c3dA1 PHE 54 H 0.33 0.55 -0.22 -0.55 8.34 8.44 3c3dA1 PHE 54 HA 0.06 0.12 0.59 -0.75 4.62 4.63 3c3dA1 PHE 54 HB2 0.08 0.12 0.06 -0.04 3.15 3.37 3c3dA1 PHE 54 HB3 0.06 -0.08 0.16 -0.04 3.06 3.16 3c3dA1 PHE 54 HD2 0.06 0.11 0.04 -0.04 7.28 7.44 3c3dA1 PHE 54 HE2 0.05 -0.03 -0.05 -0.04 7.38 7.31 3c3dA1 PHE 54 HZ 0.04 0.00 -0.10 -0.04 7.32 7.22 3c3dA1 SER 55 H 0.11 0.14 -0.68 -0.55 8.46 7.48 3c3dA1 SER 55 HA 0.08 0.28 0.83 -0.75 4.49 4.91 3c3dA1 SER 55 HB2 -0.10 0.00 0.14 -0.04 3.95 3.95 3c3dA1 SER 55 HB3 0.15 0.04 -0.08 -0.04 3.93 4.00 3c3dA1 ASP 56 H -0.01 0.24 -0.19 -0.55 8.40 7.89 3c3dA1 ASP 56 HA -0.08 0.00 0.37 -0.75 4.63 4.18 3c3dA1 ASP 56 HB2 -0.05 0.15 -0.05 -0.04 2.71 2.72 3c3dA1 ASP 56 HB3 -0.06 -0.08 0.19 -0.04 2.70 2.71 3c3dA1 GLN 57 H -0.08 0.43 0.03 -0.55 8.47 8.31 3c3dA1 GLN 57 HA -0.17 0.20 0.84 -0.75 4.36 4.48 3c3dA1 GLN 57 HB2 -0.33 -0.19 0.11 -0.04 2.15 1.70 3c3dA1 GLN 57 HB3 -0.22 0.15 -0.04 -0.04 2.02 1.87 3c3dA1 GLN 57 HG2 -0.17 0.14 -0.26 -0.04 2.40 2.08 3c3dA1 GLN 57 HG3 -0.17 -0.13 -0.12 -0.04 2.39 1.93 3c3dA1 GLN 57 HE21 -1.52 -0.04 -0.08 -0.04 6.97 5.29 3c3dA1 GLN 57 HE22 -0.74 0.10 -0.11 -0.04 7.69 6.90 3c3dA1 ILE 58 H -0.12 0.20 -0.02 -0.55 8.25 7.76 3c3dA1 ILE 58 HA -0.10 0.14 0.32 -0.75 4.18 3.78 3c3dA1 ILE 58 HB -0.01 -0.01 -0.35 -0.04 1.89 1.49 3c3dA1 ILE 58 HG12 -0.50 0.04 -0.26 -0.04 1.49 0.73 3c3dA1 ILE 58 HG13 -0.43 -0.02 -0.46 -0.04 1.21 0.26 3c3dA1 ILE 58 HG23 -0.38 -0.00 -0.14 -0.04 0.93 0.36 3c3dA1 ILE 58 HD13 0.16 0.06 -0.27 -0.04 0.88 0.80 3c3dA1 ASP 59 H -0.23 0.48 -0.02 -0.55 8.40 8.09 3c3dA1 ASP 59 HA -0.29 0.08 0.62 -0.75 4.63 4.29 3c3dA1 ASP 59 HB2 -0.27 0.08 -0.45 -0.04 2.71 2.03 3c3dA1 ASP 59 HB3 -0.37 0.24 0.04 -0.04 2.70 2.56 3c3dA1 ARG 60 H -0.38 0.30 0.08 -0.55 8.46 7.91 3c3dA1 ARG 60 HA -1.34 0.11 0.34 -0.75 4.34 2.70 3c3dA1 ARG 60 HB2 -0.26 -0.00 0.06 -0.04 1.90 1.65 3c3dA1 ARG 60 HB3 -0.21 0.04 0.07 -0.04 1.80 1.66 3c3dA1 ARG 60 HG2 -0.60 0.02 -0.03 -0.04 1.67 1.01 3c3dA1 ARG 60 HG3 -0.67 0.01 -0.15 -0.04 1.67 0.82 3c3dA1 ARG 60 HD2 -0.20 0.01 0.01 -0.04 3.22 2.99 3c3dA1 ARG 60 HD3 -0.11 -0.03 0.00 -0.04 3.22 3.04 3c3dA1 LYS 61 H -0.28 -0.05 -0.50 -0.55 8.42 7.04 3c3dA1 LYS 61 HA -0.04 0.20 0.59 -0.75 4.32 4.31 3c3dA1 LYS 61 HB2 -0.12 -0.02 0.04 -0.04 1.87 1.72 3c3dA1 LYS 61 HB3 -0.19 -0.06 0.04 -0.04 1.79 1.55 3c3dA1 LYS 61 HG2 -0.06 0.04 -0.13 -0.04 1.46 1.26 3c3dA1 LYS 61 HG3 -0.04 0.04 0.04 -0.04 1.46 1.46 3c3dA1 LYS 61 HD2 -0.10 -0.03 -0.02 -0.04 1.69 1.50 3c3dA1 LYS 61 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.60 3c3dA1 LYS 61 HE2 -0.05 0.03 0.00 -0.04 2.99 2.93 3c3dA1 LYS 61 HE3 -0.08 -0.05 0.01 -0.04 2.99 2.82 3c3dA1 ARG 62 H -0.34 0.02 -0.02 -0.55 8.46 7.57 3c3dA1 ARG 62 HA 0.02 0.25 0.82 -0.75 4.34 4.68 3c3dA1 ARG 62 HB2 -1.16 0.01 0.06 -0.04 1.90 0.77 3c3dA1 ARG 62 HB3 -0.78 0.00 0.02 -0.04 1.80 1.00 3c3dA1 ARG 62 HG2 -0.21 -0.00 -0.02 -0.04 1.67 1.40 3c3dA1 ARG 62 HG3 -0.08 0.09 -0.09 -0.04 1.67 1.56 3c3dA1 ARG 62 HD2 -0.28 -0.15 -0.15 -0.04 3.22 2.60 3c3dA1 ARG 62 HD3 -0.60 0.01 -0.01 -0.04 3.22 2.58 3c3dA1 TRP 63 H -0.31 0.31 0.04 -0.55 7.97 7.47 3c3dA1 TRP 63 HA 0.00 0.07 0.23 -0.75 4.62 4.17 3c3dA1 TRP 63 HB2 0.10 0.16 -0.31 -0.04 3.23 3.14 3c3dA1 TRP 63 HB3 0.12 -0.06 0.21 -0.04 3.23 3.46 3c3dA1 TRP 63 HD1 0.01 0.07 -0.33 -0.04 7.22 6.93 3c3dA1 TRP 63 HE1 -0.00 0.04 -0.04 -0.04 10.20 10.16 3c3dA1 TRP 63 HE3 0.07 -0.04 -0.09 -0.04 7.59 7.48 3c3dA1 TRP 63 HZ2 -0.01 -0.02 -0.06 -0.04 7.44 7.30 3c3dA1 TRP 63 HZ3 0.01 0.03 -0.22 -0.04 7.13 6.91 3c3dA1 TRP 63 HH2 -0.03 0.03 -0.05 -0.04 7.19 7.10 3c3dA1 TRP 64 H -0.29 0.25 -0.02 -0.55 7.97 7.36 3c3dA1 TRP 64 HA 0.19 0.07 0.44 -0.75 4.62 4.56 3c3dA1 TRP 64 HB2 0.16 -0.09 0.04 -0.04 3.23 3.31 3c3dA1 TRP 64 HB3 0.19 0.17 -0.06 -0.04 3.23 3.49 3c3dA1 TRP 64 HD1 0.21 0.19 -0.21 -0.04 7.22 7.37 3c3dA1 TRP 64 HE1 0.14 0.04 -0.04 -0.04 10.20 10.30 3c3dA1 TRP 64 HE3 0.13 -0.02 -0.48 -0.04 7.59 7.18 3c3dA1 TRP 64 HZ2 0.03 0.04 -0.02 -0.04 7.44 7.45 3c3dA1 TRP 64 HZ3 0.12 0.02 -0.01 -0.04 7.13 7.21 3c3dA1 TRP 64 HH2 -0.00 -0.02 0.00 -0.04 7.19 7.13 3c3dA1 GLY 65 H 0.55 0.10 0.06 -0.55 8.43 8.59 3c3dA1 GLY 65 HA2 0.37 -0.01 0.34 -0.51 4.01 4.20 3c3dA1 GLY 65 HA3 0.30 0.14 0.48 -0.51 4.01 4.42 3c3dA1 ILE 66 H -0.14 -0.00 0.15 -0.55 8.25 7.71 3c3dA1 ILE 66 HA -0.39 0.36 0.76 -0.75 4.18 4.16 3c3dA1 ILE 66 HB -0.30 -0.22 0.06 -0.04 1.89 1.39 3c3dA1 ILE 66 HG12 -1.22 0.16 -0.15 -0.04 1.49 0.24 3c3dA1 ILE 66 HG13 -0.88 -0.19 -0.15 -0.04 1.21 -0.05 3c3dA1 ILE 66 HG23 -0.30 0.11 -0.07 -0.04 0.93 0.62 3c3dA1 ILE 66 HD13 -0.38 -0.02 -0.22 -0.04 0.88 0.22 3c3dA1 GLU 67 H -0.25 0.77 0.09 -0.55 8.60 8.67 3c3dA1 GLU 67 HA -0.19 -0.11 0.42 -0.75 4.29 3.66 3c3dA1 GLU 67 HB2 -0.20 0.20 -0.14 -0.04 2.09 1.90 3c3dA1 GLU 67 HB3 -0.17 0.07 0.03 -0.04 1.99 1.88 3c3dA1 GLU 67 HG2 -0.12 0.02 -0.17 -0.04 2.34 2.04 3c3dA1 GLU 67 HG3 -0.15 -0.15 0.06 -0.04 2.34 2.06 3c3dA1 ASN 68 H -0.11 0.07 0.19 -0.55 8.53 8.13 3c3dA1 ASN 68 HA -0.04 0.01 0.37 -0.75 4.76 4.35 3c3dA1 ASN 68 HB2 -0.05 -0.00 0.17 -0.04 2.88 2.95 3c3dA1 ASN 68 HB3 -0.07 -0.03 0.06 -0.04 2.79 2.72 3c3dA1 ASN 68 HD21 -0.08 0.01 0.02 -0.04 7.03 6.94 3c3dA1 ASN 68 HD22 -0.07 -0.07 0.13 -0.04 7.74 7.70 3c3dA1 ASP 69 H -0.10 0.12 -0.12 -0.55 8.40 7.76 3c3dA1 ASP 69 HA -0.19 0.12 0.58 -0.75 4.63 4.38 3c3dA1 ASP 69 HB2 -0.24 0.17 -0.03 -0.04 2.71 2.57 3c3dA1 ASP 69 HB3 -0.41 0.00 0.05 -0.04 2.70 2.29 3c3dA1 THR 70 H -0.25 0.02 0.25 -0.55 8.28 7.74 3c3dA1 THR 70 HA -0.03 0.29 0.80 -0.75 4.39 4.69 3c3dA1 THR 70 HB -0.02 -0.08 0.14 -0.04 4.32 4.32 3c3dA1 THR 70 HG23 -0.03 0.07 0.01 -0.04 1.22 1.23 3c3dA1 PHE 71 H 0.19 0.27 0.09 -0.55 8.34 8.34 3c3dA1 PHE 71 HA 0.07 0.10 0.90 -0.75 4.62 4.93 3c3dA1 PHE 71 HB2 0.10 0.09 0.10 -0.04 3.15 3.40 3c3dA1 PHE 71 HB3 0.18 -0.01 0.13 -0.04 3.06 3.32 3c3dA1 PHE 71 HD2 -0.04 0.02 -0.25 -0.04 7.28 6.97 3c3dA1 PHE 71 HE2 -0.01 0.09 -0.16 -0.04 7.38 7.26 3c3dA1 PHE 71 HZ -0.05 0.02 -0.07 -0.04 7.32 7.19 3c3dA1 GLY 72 H 0.05 0.11 -0.00 -0.55 8.43 8.04 3c3dA1 GLY 72 HA2 0.09 0.14 0.41 -0.51 4.01 4.14 3c3dA1 GLY 72 HA3 0.06 0.09 0.35 -0.51 4.01 4.00 3c3dA1 THR 73 H 0.08 0.04 -0.04 -0.55 8.28 7.82 3c3dA1 THR 73 HA 0.07 0.13 0.44 -0.75 4.39 4.27 3c3dA1 THR 73 HB 0.10 -0.04 0.06 -0.04 4.32 4.41 3c3dA1 THR 73 HG23 0.08 0.04 -0.12 -0.04 1.22 1.18 3c3dA1 TYR 74 H 0.28 -0.02 -0.22 -0.55 8.29 7.79 3c3dA1 TYR 74 HA 0.09 0.08 0.41 -0.75 4.56 4.39 3c3dA1 TYR 74 HB2 0.21 0.11 0.16 -0.04 3.06 3.49 3c3dA1 TYR 74 HB3 0.26 -0.02 0.09 -0.04 2.98 3.26 3c3dA1 TYR 74 HD2 0.07 0.01 -0.01 -0.04 7.15 7.18 3c3dA1 TYR 74 HE2 0.00 -0.03 -0.08 -0.04 6.85 6.70 3c3dA1 GLU 75 H 0.22 0.43 -0.17 -0.55 8.60 8.55 3c3dA1 GLU 75 HA -0.05 0.05 0.46 -0.75 4.29 3.99 3c3dA1 GLU 75 HB2 0.11 0.07 0.16 -0.04 2.09 2.39 3c3dA1 GLU 75 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 3c3dA1 GLU 75 HG2 0.10 -0.00 0.02 -0.04 2.34 2.42 3c3dA1 GLU 75 HG3 0.27 -0.06 0.05 -0.04 2.34 2.56 3c3dA1 ARG 76 H 0.04 0.37 -0.18 -0.55 8.46 8.14 3c3dA1 ARG 76 HA 0.00 -0.01 0.27 -0.75 4.34 3.85 3c3dA1 ARG 76 HB2 0.03 -0.02 0.13 -0.04 1.90 2.00 3c3dA1 ARG 76 HB3 0.02 0.15 0.19 -0.04 1.80 2.12 3c3dA1 ARG 76 HG2 0.02 -0.05 0.05 -0.04 1.67 1.65 3c3dA1 ARG 76 HG3 0.01 0.02 0.09 -0.04 1.67 1.74 3c3dA1 ARG 76 HD2 -0.00 -0.00 0.13 -0.04 3.22 3.30 3c3dA1 ARG 76 HD3 0.01 -0.03 0.05 -0.04 3.22 3.21 3c3dA1 LYS 78 HA -0.15 -0.08 0.33 -0.75 4.32 3.66 3c3dA1 LYS 78 HB2 -0.40 0.07 0.17 -0.04 1.87 1.68 3c3dA1 LYS 78 HB3 -0.13 0.09 0.09 -0.04 1.79 1.79 3c3dA1 LYS 78 HG2 -0.07 0.00 -0.09 -0.04 1.46 1.26 3c3dA1 LYS 78 HG3 -0.13 -0.04 0.03 -0.04 1.46 1.28 3c3dA1 LYS 78 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.58 3c3dA1 LYS 78 HD3 -0.17 -0.03 -0.02 -0.04 1.68 1.42 3c3dA1 LYS 78 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.91 3c3dA1 LYS 78 HE3 0.03 -0.04 -0.03 -0.04 2.99 2.92 3c3dA1 GLU 79 H -0.05 0.63 -0.76 -0.55 8.60 7.87 3c3dA1 GLU 79 HA -0.03 -0.02 0.44 -0.75 4.29 3.93 3c3dA1 GLU 79 HB2 -0.02 0.18 0.17 -0.04 2.09 2.38 3c3dA1 GLU 79 HB3 -0.01 -0.10 0.09 -0.04 1.99 1.93 3c3dA1 GLU 79 HG2 -0.01 -0.09 0.03 -0.04 2.34 2.23 3c3dA1 GLU 79 HG3 -0.02 0.36 0.04 -0.04 2.34 2.68 3c3dA1 LEU 80 H -0.04 0.35 0.11 -0.55 8.37 8.25 3c3dA1 LEU 80 HA -0.01 0.11 0.66 -0.75 4.35 4.35 3c3dA1 LEU 80 HB2 -0.02 0.07 -0.02 -0.04 1.64 1.63 3c3dA1 LEU 80 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.57 3c3dA1 LEU 80 HG -0.01 -0.04 0.03 -0.04 1.64 1.59 3c3dA1 LEU 80 HD13 -0.01 0.04 -0.07 -0.04 0.93 0.85 3c3dA1 LEU 80 HD23 -0.00 0.00 -0.01 -0.04 0.89 0.84 3c3dA1 GLY 81 H -0.04 0.45 -0.50 -0.55 8.43 7.79 3c3dA1 GLY 81 HA2 -0.04 0.07 0.27 -0.51 4.01 3.80 3c3dA1 GLY 81 HA3 -0.02 0.04 0.40 -0.51 4.01 3.92 3c3dA1 ILE 82 H -0.05 0.17 -0.16 -0.55 8.25 7.66 3c3dA1 ILE 82 HA -0.01 0.17 0.90 -0.75 4.18 4.49 3c3dA1 ILE 82 HB -0.02 -0.01 -0.06 -0.04 1.89 1.75 3c3dA1 ILE 82 HG12 -0.01 0.03 -0.46 -0.04 1.49 1.00 3c3dA1 ILE 82 HG13 -0.00 -0.04 -0.13 -0.04 1.21 0.99 3c3dA1 ILE 82 HG23 0.00 -0.01 -0.18 -0.04 0.93 0.70 3c3dA1 ILE 82 HD13 -0.00 0.07 -0.15 -0.04 0.88 0.75 3c3dA1 GLU 83 H -0.01 0.21 0.09 -0.55 8.60 8.34 3c3dA1 GLU 83 HA -0.03 0.16 0.83 -0.75 4.29 4.50 3c3dA1 GLU 83 HB2 0.01 0.04 0.07 -0.04 2.09 2.17 3c3dA1 GLU 83 HB3 0.04 -0.11 -0.02 -0.04 1.99 1.85 3c3dA1 GLU 83 HG2 -0.02 0.02 -0.19 -0.04 2.34 2.11 3c3dA1 GLU 83 HG3 0.00 0.04 -0.05 -0.04 2.34 2.29 3c3dA1 GLU 84 H 0.11 0.17 0.16 -0.55 8.60 8.49 3c3dA1 GLU 84 HA 0.07 0.15 0.56 -0.75 4.29 4.32 3c3dA1 GLU 84 HB2 0.20 0.03 0.15 -0.04 2.09 2.44 3c3dA1 GLU 84 HB3 0.12 -0.02 0.05 -0.04 1.99 2.10 3c3dA1 GLU 84 HG2 0.09 0.03 -0.04 -0.04 2.34 2.39 3c3dA1 GLU 84 HG3 0.13 0.08 0.05 -0.04 2.34 2.55 3c3dA1 GLY 85 H 0.11 0.03 -0.10 -0.55 8.43 7.91 3c3dA1 GLY 85 HA2 0.04 0.05 0.21 -0.51 4.01 3.80 3c3dA1 GLY 85 HA3 0.04 0.23 0.81 -0.51 4.01 4.57 3c3dA1 LEU 86 H 0.11 0.24 0.02 -0.55 8.37 8.20 3c3dA1 LEU 86 HA -0.03 0.12 0.40 -0.75 4.35 4.09 3c3dA1 LEU 86 HB2 -0.16 -0.01 0.02 -0.04 1.64 1.45 3c3dA1 LEU 86 HB3 -0.05 0.18 -0.18 -0.04 1.64 1.56 3c3dA1 LEU 86 HG -0.00 -0.02 -0.48 -0.04 1.64 1.10 3c3dA1 LEU 86 HD13 -0.07 0.01 -0.14 -0.04 0.93 0.68 3c3dA1 LEU 86 HD23 0.04 -0.01 -0.28 -0.04 0.89 0.60 3c3dA1 LYS 87 H -0.13 0.19 0.06 -0.55 8.42 8.00 3c3dA1 LYS 87 HA -0.87 0.08 0.53 -0.75 4.32 3.30 3c3dA1 LYS 87 HB2 -0.22 0.05 0.09 -0.04 1.87 1.75 3c3dA1 LYS 87 HB3 0.09 -0.01 0.15 -0.04 1.79 1.98 3c3dA1 LYS 87 HG2 -0.35 -0.06 -0.21 -0.04 1.46 0.79 3c3dA1 LYS 87 HG3 -1.48 0.04 -0.04 -0.04 1.46 -0.06 3c3dA1 LYS 87 HD2 -0.26 0.05 -0.02 -0.04 1.69 1.41 3c3dA1 LYS 87 HD3 -0.25 -0.01 -0.04 -0.04 1.68 1.34 3c3dA1 LYS 87 HE2 -2.18 -0.06 -0.09 -0.04 2.99 0.62 3c3dA1 LYS 87 HE3 -0.59 0.03 -0.06 -0.04 2.99 2.32 3c3dA1 LEU 88 H 0.02 0.23 0.22 -0.55 8.37 8.29 3c3dA1 LEU 88 HA 0.18 0.10 0.81 -0.75 4.35 4.69 3c3dA1 LEU 88 HB2 0.20 0.05 0.13 -0.04 1.64 1.97 3c3dA1 LEU 88 HB3 0.16 -0.00 -0.01 -0.04 1.64 1.75 3c3dA1 LEU 88 HG 0.32 -0.02 -0.09 -0.04 1.64 1.81 3c3dA1 LEU 88 HD13 0.14 0.02 -0.27 -0.04 0.93 0.78 3c3dA1 LEU 88 HD23 0.17 0.02 -0.09 -0.04 0.89 0.95 3c3dA1 GLY 89 H 0.10 0.13 0.14 -0.55 8.43 8.26 3c3dA1 GLY 89 HA2 -0.61 0.18 0.61 -0.51 4.01 3.68 3c3dA1 GLY 89 HA3 -0.52 -0.02 0.36 -0.51 4.01 3.32 3c3dA1 ASP 90 H -0.31 0.71 0.33 -0.55 8.40 8.59 3c3dA1 ASP 90 HA -0.06 0.13 0.43 -0.75 4.63 4.38 3c3dA1 ASP 90 HB2 -0.11 -0.02 0.15 -0.04 2.71 2.68 3c3dA1 ASP 90 HB3 -0.05 0.11 0.06 -0.04 2.70 2.78 3c3dA1 ARG 91 H -0.19 0.07 0.04 -0.55 8.46 7.83 3c3dA1 ARG 91 HA -0.08 0.16 0.47 -0.75 4.34 4.14 3c3dA1 ARG 91 HB2 -0.19 -0.07 0.11 -0.04 1.90 1.70 3c3dA1 ARG 91 HB3 -0.15 0.13 0.02 -0.04 1.80 1.76 3c3dA1 ARG 91 HG2 -0.09 0.09 0.05 -0.04 1.67 1.68 3c3dA1 ARG 91 HG3 -0.13 -0.18 0.12 -0.04 1.67 1.44 3c3dA1 ARG 91 HD2 -0.11 0.04 0.06 -0.04 3.22 3.16 3c3dA1 ARG 91 HD3 -0.16 0.00 0.04 -0.04 3.22 3.05 3c3dA1 ASP 92 H -0.16 0.00 -0.28 -0.55 8.40 7.42 3c3dA1 ASP 92 HA 0.01 0.11 0.38 -0.75 4.63 4.37 3c3dA1 ASP 92 HB2 -0.02 -0.10 0.13 -0.04 2.71 2.67 3c3dA1 ASP 92 HB3 -0.04 0.10 0.10 -0.04 2.70 2.83 3c3dA1 ARG 93 H -0.14 0.48 -0.25 -0.55 8.46 7.99 3c3dA1 ARG 93 HA -0.51 0.01 0.34 -0.75 4.34 3.43 3c3dA1 ARG 93 HB2 -0.02 0.09 0.05 -0.04 1.90 1.97 3c3dA1 ARG 93 HB3 -0.03 0.10 0.04 -0.04 1.80 1.87 3c3dA1 ARG 93 HG2 0.05 -0.04 -0.00 -0.04 1.67 1.64 3c3dA1 ARG 93 HG3 0.13 0.01 0.00 -0.04 1.67 1.77 3c3dA1 ARG 93 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.17 3c3dA1 ARG 93 HD3 0.08 0.08 -0.02 -0.04 3.22 3.31 3c3dA1 ALA 94 H -0.08 0.32 -0.46 -0.55 8.40 7.63 3c3dA1 ALA 94 HA 0.00 0.02 0.40 -0.75 4.34 4.01 3c3dA1 ALA 94 HB3 0.01 0.07 0.12 -0.04 1.41 1.57 3c3dA1 THR 95 H -0.02 0.34 -0.27 -0.55 8.28 7.79 3c3dA1 THR 95 HA 0.09 0.06 0.40 -0.75 4.39 4.19 3c3dA1 THR 95 HB 0.12 0.13 0.15 -0.04 4.32 4.66 3c3dA1 THR 95 HG23 0.11 -0.01 -0.07 -0.04 1.22 1.21 3c3dA1 HIS 96 H -0.22 0.29 -0.14 -0.55 8.41 7.80 3c3dA1 HIS 96 HA -0.06 0.11 0.42 -0.75 4.63 4.34 3c3dA1 HIS 96 HB2 0.01 0.11 0.05 -0.04 3.26 3.39 3c3dA1 HIS 96 HB3 -0.06 0.00 -0.18 -0.04 3.20 2.92 3c3dA1 HIS 96 HD2 0.02 -0.06 -0.05 -0.04 6.97 6.83 3c3dA1 HIS 96 HE1 0.06 -0.07 -0.14 -0.04 7.75 7.56 3c3dA1 ILE 97 H 0.06 0.56 -0.18 -0.55 8.25 8.14 3c3dA1 ILE 97 HA 0.08 0.02 0.43 -0.75 4.18 3.95 3c3dA1 ILE 97 HB 0.04 0.08 0.17 -0.04 1.89 2.13 3c3dA1 ILE 97 HG12 0.08 -0.01 -0.01 -0.04 1.49 1.50 3c3dA1 ILE 97 HG13 0.07 0.13 0.05 -0.04 1.21 1.42 3c3dA1 ILE 97 HG23 0.05 -0.01 -0.09 -0.04 0.93 0.83 3c3dA1 ILE 97 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.76 3c3dA1 ILE 98 H 0.03 0.71 0.03 -0.55 8.25 8.46 3c3dA1 ILE 98 HA 0.02 -0.00 0.38 -0.75 4.18 3.81 3c3dA1 ILE 98 HB -0.01 0.07 0.16 -0.04 1.89 2.06 3c3dA1 ILE 98 HG12 0.01 -0.05 0.05 -0.04 1.49 1.46 3c3dA1 ILE 98 HG13 0.02 0.10 0.14 -0.04 1.21 1.43 3c3dA1 ILE 98 HG23 -0.04 -0.01 -0.11 -0.04 0.93 0.72 3c3dA1 ILE 98 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.79 3c3dA1 ARG 99 H 0.00 0.58 -0.21 -0.55 8.46 8.28 3c3dA1 ARG 99 HA -0.03 0.01 0.46 -0.75 4.34 4.04 3c3dA1 ARG 99 HB2 -0.05 -0.01 0.07 -0.04 1.90 1.87 3c3dA1 ARG 99 HB3 -0.03 0.16 0.19 -0.04 1.80 2.08 3c3dA1 ARG 99 HG2 -0.09 -0.03 -0.47 -0.04 1.67 1.04 3c3dA1 ARG 99 HG3 -0.07 -0.05 -0.03 -0.04 1.67 1.47 3c3dA1 ARG 99 HD2 -0.20 0.17 -0.02 -0.04 3.22 3.13 3c3dA1 ARG 99 HD3 -0.20 -0.07 -0.11 -0.04 3.22 2.79 3c3dA1 SER 100 H 0.01 0.71 -0.03 -0.55 8.46 8.61 3c3dA1 SER 100 HA 0.10 -0.03 0.52 -0.75 4.49 4.32 3c3dA1 SER 100 HB2 0.13 0.10 0.20 -0.04 3.95 4.34 3c3dA1 SER 100 HB3 0.36 -0.01 0.16 -0.04 3.93 4.40 3c3dA1 ASN 101 H 0.06 0.80 -0.04 -0.55 8.53 8.80 3c3dA1 ASN 101 HA 0.07 0.02 0.47 -0.75 4.76 4.57 3c3dA1 ASN 101 HB2 0.03 0.10 0.13 -0.04 2.88 3.10 3c3dA1 ASN 101 HB3 0.04 -0.04 0.01 -0.04 2.79 2.76 3c3dA1 ASN 101 HD21 0.04 -0.06 -0.06 -0.04 7.03 6.91 3c3dA1 ASN 101 HD22 0.03 -0.01 -0.06 -0.04 7.74 7.66 3c3dA1 ILE 102 H 0.03 0.41 -0.29 -0.55 8.25 7.86 3c3dA1 ILE 102 HA 0.02 0.02 0.39 -0.75 4.18 3.86 3c3dA1 ILE 102 HB 0.01 0.19 0.18 -0.04 1.89 2.23 3c3dA1 ILE 102 HG12 0.00 -0.06 0.01 -0.04 1.49 1.41 3c3dA1 ILE 102 HG13 0.00 0.16 0.11 -0.04 1.21 1.44 3c3dA1 ILE 102 HG23 0.01 -0.03 -0.21 -0.04 0.93 0.66 3c3dA1 ILE 102 HD13 -0.03 -0.02 -0.00 -0.04 0.88 0.79 3c3dA1 ILE 103 H 0.08 0.43 -0.08 -0.55 8.25 8.13 3c3dA1 ILE 103 HA 0.07 0.26 0.40 -0.75 4.18 4.16 3c3dA1 ILE 103 HB 0.25 0.01 0.14 -0.04 1.89 2.26 3c3dA1 ILE 103 HG12 0.07 -0.02 -0.21 -0.04 1.49 1.29 3c3dA1 ILE 103 HG13 0.04 0.12 -0.04 -0.04 1.21 1.29 3c3dA1 ILE 103 HG23 0.26 0.00 -0.09 -0.04 0.93 1.06 3c3dA1 ILE 103 HD13 0.03 -0.04 -0.07 -0.04 0.88 0.75 3c3dA1 ARG 104 H 0.13 0.69 -0.15 -0.55 8.46 8.58 3c3dA1 ARG 104 HA 0.05 -0.00 0.43 -0.75 4.34 4.06 3c3dA1 ARG 104 HB2 0.08 0.11 0.21 -0.04 1.90 2.26 3c3dA1 ARG 104 HB3 0.04 -0.06 0.03 -0.04 1.80 1.77 3c3dA1 ARG 104 HG2 0.03 -0.06 0.06 -0.04 1.67 1.65 3c3dA1 ARG 104 HG3 0.18 0.06 0.07 -0.04 1.67 1.95 3c3dA1 ARG 104 HD2 0.04 -0.03 0.01 -0.04 3.22 3.20 3c3dA1 ARG 104 HD3 0.05 -0.04 0.01 -0.04 3.22 3.20 3c3dA1 ASP 105 H 0.05 0.38 -0.36 -0.55 8.40 7.92 3c3dA1 ASP 105 HA 0.02 0.05 0.56 -0.75 4.63 4.50 3c3dA1 ASP 105 HB2 0.02 0.10 0.16 -0.04 2.71 2.96 3c3dA1 ASP 105 HB3 0.02 -0.08 0.10 -0.04 2.70 2.69 3c3dA1 GLY 106 H 0.04 0.47 -0.43 -0.55 8.43 7.96 3c3dA1 GLY 106 HA2 0.02 0.00 0.29 -0.51 4.01 3.82 3c3dA1 GLY 106 HA3 0.01 0.14 0.93 -0.51 4.01 4.58 3c3dA1 ALA 107 H 0.03 0.34 0.06 -0.55 8.40 8.28 3c3dA1 ALA 107 HA 0.01 0.10 0.67 -0.75 4.34 4.37 3c3dA1 ALA 107 HB3 0.01 -0.02 0.01 -0.04 1.41 1.37 3c3dA1 SER 108 H 0.01 0.03 0.16 -0.55 8.46 8.11 3c3dA1 SER 108 HA 0.03 0.32 0.73 -0.75 4.49 4.81 3c3dA1 SER 108 HB2 0.01 -0.01 0.20 -0.04 3.95 4.10 3c3dA1 SER 108 HB3 0.01 0.15 0.12 -0.04 3.93 4.16 3c3dA1 LEU 109 H 0.01 0.27 0.20 -0.55 8.37 8.31 3c3dA1 LEU 109 HA -0.02 0.10 0.40 -0.75 4.35 4.08 3c3dA1 LEU 109 HB2 -0.00 0.08 0.14 -0.04 1.64 1.81 3c3dA1 LEU 109 HB3 -0.01 0.03 0.16 -0.04 1.64 1.77 3c3dA1 LEU 109 HG -0.04 -0.01 -0.21 -0.04 1.64 1.34 3c3dA1 LEU 109 HD13 -0.07 -0.02 0.00 -0.04 0.93 0.79 3c3dA1 LEU 109 HD23 -0.04 0.05 -0.00 -0.04 0.89 0.86 3c3dA1 THR 110 H -0.01 0.08 -0.14 -0.55 8.28 7.66 3c3dA1 THR 110 HA -0.03 0.16 0.43 -0.75 4.39 4.19 3c3dA1 THR 110 HB -0.01 -0.08 0.08 -0.04 4.32 4.27 3c3dA1 THR 110 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 3c3dA1 ASP 111 H -0.01 0.02 -0.21 -0.55 8.40 7.65 3c3dA1 ASP 111 HA -0.02 0.07 0.40 -0.75 4.63 4.33 3c3dA1 ASP 111 HB2 -0.00 0.19 0.11 -0.04 2.71 2.97 3c3dA1 ASP 111 HB3 -0.01 0.05 0.02 -0.04 2.70 2.72 3c3dA1 SER 112 H -0.02 0.48 -0.28 -0.55 8.46 8.09 3c3dA1 SER 112 HA -0.04 0.03 0.44 -0.75 4.49 4.17 3c3dA1 SER 112 HB2 -0.04 -0.07 0.14 -0.04 3.95 3.94 3c3dA1 SER 112 HB3 -0.02 0.04 0.08 -0.04 3.93 4.00 3c3dA1 THR 113 H -0.04 0.39 -0.29 -0.55 8.28 7.79 3c3dA1 THR 113 HA -0.08 -0.01 0.50 -0.75 4.39 4.05 3c3dA1 THR 113 HB -0.04 0.14 0.19 -0.04 4.32 4.56 3c3dA1 THR 113 HG23 -0.05 -0.02 -0.07 -0.04 1.22 1.04 3c3dA1 VAL 114 H -0.04 0.45 -0.08 -0.55 8.24 8.02 3c3dA1 VAL 114 HA -0.05 0.10 0.45 -0.75 4.13 3.88 3c3dA1 VAL 114 HB -0.03 0.10 0.20 -0.04 2.12 2.34 3c3dA1 VAL 114 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.82 3c3dA1 VAL 114 HG23 -0.03 0.05 0.02 -0.04 0.95 0.96 3c3dA1 LYS 115 H -0.05 0.45 -0.12 -0.55 8.42 8.15 3c3dA1 LYS 115 HA -0.05 0.04 0.42 -0.75 4.32 3.98 3c3dA1 LYS 115 HB2 -0.04 0.02 0.11 -0.04 1.87 1.93 3c3dA1 LYS 115 HB3 -0.06 0.08 0.14 -0.04 1.79 1.91 3c3dA1 LYS 115 HG2 -0.04 0.00 -0.02 -0.04 1.46 1.36 3c3dA1 LYS 115 HG3 -0.07 -0.02 -0.22 -0.04 1.46 1.11 3c3dA1 LYS 115 HD2 -0.04 -0.03 0.11 -0.04 1.69 1.69 3c3dA1 LYS 115 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 3c3dA1 LYS 115 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 3c3dA1 LYS 115 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 3c3dA1 LEU 116 H -0.13 0.58 -0.13 -0.55 8.37 8.13 3c3dA1 LEU 116 HA -0.38 -0.02 0.40 -0.75 4.35 3.60 3c3dA1 LEU 116 HB2 -0.21 0.12 0.14 -0.04 1.64 1.65 3c3dA1 LEU 116 HB3 -0.55 -0.06 -0.01 -0.04 1.64 0.98 3c3dA1 LEU 116 HG -0.16 0.07 0.04 -0.04 1.64 1.55 3c3dA1 LEU 116 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 3c3dA1 LEU 116 HD23 -0.31 -0.03 0.02 -0.04 0.89 0.53 3c3dA1 SER 117 H -0.12 0.46 -0.40 -0.55 8.46 7.85 3c3dA1 SER 117 HA -0.02 -0.01 0.44 -0.75 4.49 4.16 3c3dA1 SER 117 HB2 -0.05 0.14 0.20 -0.04 3.95 4.21 3c3dA1 SER 117 HB3 -0.02 0.07 0.04 -0.04 3.93 3.98 3c3dA1 SER 118 H -0.06 0.43 -0.12 -0.55 8.46 8.17 3c3dA1 SER 118 HA 0.00 0.07 0.47 -0.75 4.49 4.28 3c3dA1 SER 118 HB2 -0.03 0.10 0.23 -0.04 3.95 4.21 3c3dA1 SER 118 HB3 -0.01 -0.06 0.00 -0.04 3.93 3.83 3c3dA1 LEU 119 H -0.08 0.58 -0.01 -0.55 8.37 8.32 3c3dA1 LEU 119 HA 0.04 -0.01 0.36 -0.75 4.35 3.98 3c3dA1 LEU 119 HB2 -0.23 0.07 0.10 -0.04 1.64 1.54 3c3dA1 LEU 119 HB3 0.05 -0.07 0.01 -0.04 1.64 1.59 3c3dA1 LEU 119 HG -0.07 0.25 0.10 -0.04 1.64 1.88 3c3dA1 LEU 119 HD13 -0.10 -0.04 -0.08 -0.04 0.93 0.66 3c3dA1 LEU 119 HD23 0.00 -0.02 0.01 -0.04 0.89 0.83 3c3dA1 PHE 120 H 0.04 0.46 -0.33 -0.55 8.34 7.95 3c3dA1 PHE 120 HA 0.04 0.03 0.54 -0.75 4.62 4.47 3c3dA1 PHE 120 HB2 0.05 0.08 0.07 -0.04 3.15 3.31 3c3dA1 PHE 120 HB3 0.07 -0.02 0.03 -0.04 3.06 3.10 3c3dA1 PHE 120 HD2 0.07 0.03 -0.24 -0.04 7.28 7.10 3c3dA1 PHE 120 HE2 0.10 -0.08 -0.11 -0.04 7.38 7.25 3c3dA1 PHE 120 HZ 0.17 -0.11 -0.06 -0.04 7.32 7.28 3c3dA1 GLY 121 H 0.12 0.35 -0.47 -0.55 8.43 7.88 3c3dA1 GLY 121 HA2 0.07 0.02 0.33 -0.51 4.01 3.91 3c3dA1 GLY 121 HA3 0.08 -0.03 0.44 -0.51 4.01 3.99 3c3dA1 ILE 122 H 0.10 0.54 0.07 -0.55 8.25 8.41 3c3dA1 ILE 122 HA 0.11 0.14 0.72 -0.75 4.18 4.40 3c3dA1 ILE 122 HB 0.07 -0.02 0.11 -0.04 1.89 2.01 3c3dA1 ILE 122 HG12 0.23 0.20 -0.27 -0.04 1.49 1.61 3c3dA1 ILE 122 HG13 0.24 0.00 -0.31 -0.04 1.21 1.09 3c3dA1 ILE 122 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.77 3c3dA1 ILE 122 HD13 0.26 0.02 -0.06 -0.04 0.88 1.06 3c3dA1 LYS 123 H 0.07 0.10 0.20 -0.55 8.42 8.24 3c3dA1 LYS 123 HA 0.01 0.15 0.63 -0.75 4.32 4.36 3c3dA1 LYS 123 HB2 0.04 -0.07 -0.03 -0.04 1.87 1.78 3c3dA1 LYS 123 HB3 0.02 -0.05 0.02 -0.04 1.79 1.73 3c3dA1 LYS 123 HG2 0.03 0.03 -0.07 -0.04 1.46 1.41 3c3dA1 LYS 123 HG3 0.06 0.10 0.06 -0.04 1.46 1.63 3c3dA1 LYS 123 HD2 0.05 -0.06 0.04 -0.04 1.69 1.69 3c3dA1 LYS 123 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 3c3dA1 LYS 123 HE2 0.05 0.08 0.05 -0.04 2.99 3.13 3c3dA1 LYS 123 HE3 0.03 -0.05 0.03 -0.04 2.99 2.96 3c3dA1 ALA 124 H -0.08 -0.08 0.00 -0.55 8.40 7.70 3c3dA1 ALA 124 HA -0.14 0.35 0.47 -0.75 4.34 4.26 3c3dA1 ALA 124 HB3 -0.67 -0.02 0.03 -0.04 1.41 0.71 3c3dA1 ASN 125 H -0.14 0.68 0.27 -0.55 8.53 8.78 3c3dA1 ASN 125 HA -0.08 0.12 0.76 -0.75 4.76 4.81 3c3dA1 ASN 125 HB2 -0.06 0.10 0.03 -0.04 2.88 2.91 3c3dA1 ASN 125 HB3 -0.06 -0.02 0.19 -0.04 2.79 2.85 3c3dA1 ASN 125 HD21 -0.02 -0.05 -0.10 -0.04 7.03 6.82 3c3dA1 ASN 125 HD22 -0.03 0.05 -0.05 -0.04 7.74 7.68 3c3dA1 ILE 126 H -0.09 0.26 0.04 -0.55 8.25 7.91 3c3dA1 ILE 126 HA -0.07 0.14 0.86 -0.75 4.18 4.35 3c3dA1 ILE 126 HB -0.06 0.01 0.06 -0.04 1.89 1.85 3c3dA1 ILE 126 HG12 -0.20 -0.00 -0.24 -0.04 1.49 1.01 3c3dA1 ILE 126 HG13 -0.20 0.08 -0.32 -0.04 1.21 0.73 3c3dA1 ILE 126 HG23 -0.02 -0.02 -0.18 -0.04 0.93 0.66 3c3dA1 ILE 126 HD13 -0.03 -0.01 -0.21 -0.04 0.88 0.59 3c3dA1 LEU 127 H -0.02 0.82 0.35 -0.55 8.37 8.97 3c3dA1 LEU 127 HA -0.03 0.18 1.01 -0.75 4.35 4.75 3c3dA1 LEU 127 HB2 0.00 0.02 0.01 -0.04 1.64 1.62 3c3dA1 LEU 127 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.53 3c3dA1 LEU 127 HG -0.02 -0.02 -0.60 -0.04 1.64 0.96 3c3dA1 LEU 127 HD13 0.02 -0.01 -0.25 -0.04 0.93 0.64 3c3dA1 LEU 127 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 3c3dA1 PRO 128 HA -0.05 0.16 0.56 -0.51 4.44 4.60 3c3dA1 PRO 128 HB2 -0.04 0.28 -0.01 -0.04 2.28 2.46 3c3dA1 PRO 128 HB3 -0.04 -0.06 -0.02 -0.04 2.02 1.86 3c3dA1 PRO 128 HG2 -0.03 -0.03 -0.12 -0.04 2.03 1.81 3c3dA1 PRO 128 HG3 -0.04 -0.06 -0.23 -0.04 2.03 1.66 3c3dA1 PRO 128 HD2 -0.03 0.07 0.20 -0.04 3.68 3.87 3c3dA1 PRO 128 HD3 -0.04 0.14 -0.01 -0.04 3.65 3.70 3c3dA1 SER 130 HA -0.05 -0.13 0.54 -0.75 4.49 4.10 3c3dA1 SER 130 HB2 -0.06 0.07 0.11 -0.04 3.95 4.03 3c3dA1 SER 130 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.90 3c3dA1 ASP 131 H -0.02 0.14 0.17 -0.55 8.40 8.15 3c3dA1 ASP 131 HA -0.01 0.08 0.75 -0.75 4.63 4.69 3c3dA1 ASP 131 HB2 -0.01 0.07 0.13 -0.04 2.71 2.86 3c3dA1 ASP 131 HB3 0.01 -0.02 0.15 -0.04 2.70 2.79 3c3dA1 ASP 132 H -0.01 0.02 -0.02 -0.55 8.40 7.85 3c3dA1 ASP 132 HA 0.02 0.13 0.57 -0.75 4.63 4.60 3c3dA1 ASP 132 HB2 -0.00 -0.02 0.05 -0.04 2.71 2.70 3c3dA1 ASP 132 HB3 0.01 0.13 0.05 -0.04 2.70 2.85 3c3dA1 PRO 133 HA 0.05 0.06 0.48 -0.51 4.44 4.53 3c3dA1 PRO 133 HB2 0.08 0.01 -0.05 -0.04 2.28 2.28 3c3dA1 PRO 133 HB3 0.10 0.01 0.07 -0.04 2.02 2.16 3c3dA1 PRO 133 HG2 0.05 0.02 0.10 -0.04 2.03 2.15 3c3dA1 PRO 133 HG3 0.05 0.02 0.07 -0.04 2.03 2.13 3c3dA1 PRO 133 HD2 0.03 0.07 0.20 -0.04 3.68 3.94 3c3dA1 PRO 133 HD3 0.05 0.15 0.20 -0.04 3.65 4.00 3c3dA1 VAL 134 H 0.04 0.28 0.16 -0.55 8.24 8.17 3c3dA1 VAL 134 HA 0.05 0.27 0.77 -0.75 4.13 4.46 3c3dA1 VAL 134 HB 0.00 -0.10 -0.08 -0.04 2.12 1.91 3c3dA1 VAL 134 HG13 0.01 -0.02 -0.19 -0.04 0.97 0.73 3c3dA1 VAL 134 HG23 0.00 0.05 -0.46 -0.04 0.95 0.50 3c3dA1 SER 135 H 0.10 0.58 0.25 -0.55 8.46 8.84 3c3dA1 SER 135 HA 0.10 0.34 1.15 -0.75 4.49 5.33 3c3dA1 SER 135 HB2 0.32 -0.07 0.09 -0.04 3.95 4.25 3c3dA1 SER 135 HB3 0.13 0.00 0.00 -0.04 3.93 4.03 3c3dA1 THR 136 H -0.04 0.49 0.35 -0.55 8.28 8.53 3c3dA1 THR 136 HA 0.01 0.16 0.93 -0.75 4.39 4.74 3c3dA1 THR 136 HB -0.21 -0.06 0.21 -0.04 4.32 4.22 3c3dA1 THR 136 HG23 -0.08 -0.03 -0.19 -0.04 1.22 0.88 3c3dA1 TYR 137 H 0.15 0.91 0.49 -0.55 8.29 9.29 3c3dA1 TYR 137 HA -0.02 0.09 1.03 -0.75 4.56 4.91 3c3dA1 TYR 137 HB2 0.02 0.09 0.19 -0.04 3.06 3.31 3c3dA1 TYR 137 HB3 0.02 -0.01 -0.04 -0.04 2.98 2.91 3c3dA1 TYR 137 HD2 0.06 0.05 -0.15 -0.04 7.15 7.08 3c3dA1 TYR 137 HE2 0.11 0.02 -0.09 -0.04 6.85 6.85 3c3dA1 ILE 138 H 0.07 0.24 0.13 -0.55 8.25 8.14 3c3dA1 ILE 138 HA -0.05 0.21 1.01 -0.75 4.18 4.60 3c3dA1 ILE 138 HB -0.14 0.01 0.05 -0.04 1.89 1.77 3c3dA1 ILE 138 HG12 -0.01 -0.09 -0.20 -0.04 1.49 1.15 3c3dA1 ILE 138 HG13 -0.35 -0.00 -0.06 -0.04 1.21 0.76 3c3dA1 ILE 138 HG23 -0.60 0.02 -0.17 -0.04 0.93 0.15 3c3dA1 ILE 138 HD13 0.03 0.03 -0.18 -0.04 0.88 0.72 3c3dA1 GLU 139 H -0.03 0.75 0.17 -0.55 8.60 8.94 3c3dA1 GLU 139 HA 0.02 0.07 0.66 -0.75 4.29 4.29 3c3dA1 GLU 139 HB2 -0.01 -0.06 0.04 -0.04 2.09 2.03 3c3dA1 GLU 139 HB3 0.00 0.07 -0.10 -0.04 1.99 1.93 3c3dA1 GLU 139 HG2 0.02 -0.01 -0.19 -0.04 2.34 2.11 3c3dA1 GLU 139 HG3 0.02 -0.04 -0.33 -0.04 2.34 1.95 3c3dA1 THR 140 H 0.02 0.53 0.11 -0.55 8.28 8.39 3c3dA1 THR 140 HA 0.00 0.25 1.08 -0.75 4.39 4.97 3c3dA1 THR 140 HB 0.07 -0.04 0.04 -0.04 4.32 4.35 3c3dA1 THR 140 HG23 0.04 0.04 -0.26 -0.04 1.22 1.01 3c3dA1 ALA 141 H 0.03 0.36 0.25 -0.55 8.40 8.50 3c3dA1 ALA 141 HA 0.02 0.12 0.45 -0.75 4.34 4.18 3c3dA1 ALA 141 HB3 0.02 0.01 0.12 -0.04 1.41 1.52 3c3dA1 GLU 142 H 0.04 -0.00 -0.18 -0.55 8.60 7.91 3c3dA1 GLU 142 HA 0.03 0.13 0.56 -0.75 4.29 4.26 3c3dA1 GLU 142 HB2 0.05 0.04 -0.05 -0.04 2.09 2.09 3c3dA1 GLU 142 HB3 0.03 0.03 0.07 -0.04 1.99 2.08 3c3dA1 GLU 142 HG2 0.03 0.05 -0.01 -0.04 2.34 2.37 3c3dA1 GLU 142 HG3 0.05 -0.16 0.06 -0.04 2.34 2.25 3c3dA1 GLY 143 H 0.04 0.11 -0.38 -0.55 8.43 7.65 3c3dA1 GLY 143 HA2 0.03 0.05 0.22 -0.51 4.01 3.79 3c3dA1 GLY 143 HA3 0.04 0.22 0.77 -0.51 4.01 4.53 3c3dA1 ILE 144 H 0.04 0.15 0.07 -0.55 8.25 7.97 3c3dA1 ILE 144 HA 0.07 0.30 0.68 -0.75 4.18 4.48 3c3dA1 ILE 144 HB 0.02 0.01 0.09 -0.04 1.89 1.97 3c3dA1 ILE 144 HG12 0.02 -0.02 -0.09 -0.04 1.49 1.36 3c3dA1 ILE 144 HG13 0.02 -0.04 -0.01 -0.04 1.21 1.14 3c3dA1 ILE 144 HG23 0.07 0.01 -0.11 -0.04 0.93 0.85 3c3dA1 ILE 144 HD13 -0.01 0.01 -0.05 -0.04 0.88 0.78 3c3dA1 HIS 146 HA -0.48 0.11 0.41 -0.75 4.63 3.91 3c3dA1 HIS 146 HB2 -0.21 0.10 0.13 -0.04 3.26 3.24 3c3dA1 HIS 146 HB3 -0.03 -0.13 0.11 -0.04 3.20 3.11 3c3dA1 HIS 146 HD2 -0.54 0.03 0.04 -0.04 6.97 6.46 3c3dA1 HIS 146 HE1 0.04 0.11 0.10 -0.04 7.75 7.96 3c3dA1 PHE 147 H -0.86 0.60 0.30 -0.55 8.34 7.82 3c3dA1 PHE 147 HA -0.01 0.02 0.37 -0.75 4.62 4.26 3c3dA1 PHE 147 HB2 -0.31 0.11 0.13 -0.04 3.15 3.04 3c3dA1 PHE 147 HB3 -0.29 -0.00 0.16 -0.04 3.06 2.89 3c3dA1 PHE 147 HD2 -0.02 0.04 -0.11 -0.04 7.28 7.15 3c3dA1 PHE 147 HE2 -0.12 0.01 -0.05 -0.04 7.38 7.17 3c3dA1 PHE 147 HZ -0.48 -0.03 -0.01 -0.04 7.32 6.76 3c3dA1 GLN 148 H 0.47 0.19 -0.13 -0.55 8.47 8.46 3c3dA1 GLN 148 HA 0.18 -0.00 0.43 -0.75 4.36 4.21 3c3dA1 GLN 148 HB2 0.27 0.04 0.10 -0.04 2.15 2.52 3c3dA1 GLN 148 HB3 0.31 0.04 0.07 -0.04 2.02 2.39 3c3dA1 GLN 148 HG2 0.07 0.01 -0.25 -0.04 2.40 2.19 3c3dA1 GLN 148 HG3 0.06 -0.05 0.04 -0.04 2.39 2.40 3c3dA1 GLN 148 HE21 0.01 0.05 -0.03 -0.04 6.97 6.96 3c3dA1 GLN 148 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.65 3c3dA1 ASP 149 H 0.18 0.26 -0.19 -0.55 8.40 8.10 3c3dA1 ASP 149 HA 0.05 -0.01 0.44 -0.75 4.63 4.35 3c3dA1 ASP 149 HB2 0.13 0.30 0.13 -0.04 2.71 3.23 3c3dA1 ASP 149 HB3 0.08 -0.01 -0.04 -0.04 2.70 2.69 3c3dA1 PHE 150 H 0.14 0.45 -0.19 -0.55 8.34 8.19 3c3dA1 PHE 150 HA -0.03 0.06 0.46 -0.75 4.62 4.36 3c3dA1 PHE 150 HB2 -0.03 0.03 0.01 -0.04 3.15 3.12 3c3dA1 PHE 150 HB3 -0.17 0.06 0.15 -0.04 3.06 3.06 3c3dA1 PHE 150 HD2 -0.25 -0.01 -0.08 -0.04 7.28 6.90 3c3dA1 PHE 150 HE2 0.05 0.09 -0.16 -0.04 7.38 7.32 3c3dA1 PHE 150 HZ 0.13 0.07 -0.03 -0.04 7.32 7.45 3c3dA1 TRP 151 H -0.09 0.78 0.12 -0.55 7.97 8.23 3c3dA1 TRP 151 HA -0.72 0.06 0.55 -0.75 4.62 3.76 3c3dA1 TRP 151 HB2 -0.88 -0.04 0.07 -0.04 3.23 2.34 3c3dA1 TRP 151 HB3 -0.44 -0.01 0.08 -0.04 3.23 2.82 3c3dA1 TRP 151 HD1 -0.03 -0.02 -0.12 -0.04 7.22 7.01 3c3dA1 TRP 151 HE1 0.04 0.01 -0.05 -0.04 10.20 10.17 3c3dA1 TRP 151 HE3 -0.39 0.00 -0.03 -0.04 7.59 7.13 3c3dA1 TRP 151 HZ2 0.06 0.00 0.01 -0.04 7.44 7.47 3c3dA1 TRP 151 HZ3 -0.03 0.09 -0.07 -0.04 7.13 7.07 3c3dA1 TRP 151 HH2 0.03 0.01 -0.07 -0.04 7.19 7.11 3c3dA1 ILE 152 H -0.06 0.55 0.14 -0.55 8.25 8.33 3c3dA1 ILE 152 HA -0.36 0.15 0.81 -0.75 4.18 4.03 3c3dA1 ILE 152 HB -0.04 0.11 0.21 -0.04 1.89 2.13 3c3dA1 ILE 152 HG12 -0.10 0.01 -0.01 -0.04 1.49 1.34 3c3dA1 ILE 152 HG13 0.10 -0.11 -0.00 -0.04 1.21 1.15 3c3dA1 ILE 152 HG23 -0.10 -0.01 -0.02 -0.04 0.93 0.76 3c3dA1 ILE 152 HD13 -0.04 -0.03 0.03 -0.04 0.88 0.80 3c3dA1 GLY 153 H -0.07 0.35 0.15 -0.55 8.43 8.32 3c3dA1 GLY 153 HA2 -0.06 0.01 0.42 -0.51 4.01 3.87 3c3dA1 GLY 153 HA3 -0.04 0.04 0.41 -0.51 4.01 3.92 3c3dA1 LYS 154 H -0.14 0.47 -0.04 -0.55 8.42 8.16 3c3dA1 LYS 154 HA -0.10 0.15 0.68 -0.75 4.32 4.29 3c3dA1 LYS 154 HB2 -0.17 0.12 0.17 -0.04 1.87 1.95 3c3dA1 LYS 154 HB3 -0.08 -0.08 0.18 -0.04 1.79 1.77 3c3dA1 LYS 154 HG2 -0.01 0.22 0.01 -0.04 1.46 1.64 3c3dA1 LYS 154 HG3 0.05 -0.08 -0.04 -0.04 1.46 1.34 3c3dA1 LYS 154 HD2 -0.00 -0.04 -0.00 -0.04 1.69 1.60 3c3dA1 LYS 154 HD3 -0.02 0.06 -0.12 -0.04 1.68 1.56 3c3dA1 LYS 154 HE2 0.02 0.00 -0.09 -0.04 2.99 2.89 3c3dA1 LYS 154 HE3 0.04 -0.03 -0.08 -0.04 2.99 2.88 3c3dA1 ARG 155 H -0.33 0.10 -0.87 -0.55 8.46 6.82 3c3dA1 ARG 155 HA -0.63 0.28 0.30 -0.75 4.34 3.54 3c3dA1 ARG 155 HB2 -0.23 0.12 -0.10 -0.04 1.90 1.64 3c3dA1 ARG 155 HB3 -0.33 -0.07 0.19 -0.04 1.80 1.56 3c3dA1 ARG 155 HG2 -0.27 0.01 0.01 -0.04 1.67 1.38 3c3dA1 ARG 155 HG3 -0.20 0.10 -0.28 -0.04 1.67 1.25 3c3dA1 ARG 155 HD2 -0.15 -0.05 -0.00 -0.04 3.22 2.97 3c3dA1 ARG 155 HD3 -0.12 -0.02 -0.03 -0.04 3.22 3.01 3c3dA1 GLY 156 H -0.70 0.64 -0.06 -0.55 8.43 7.76 3c3dA1 GLY 156 HA2 -1.59 -0.08 0.16 -0.51 4.01 1.99 3c3dA1 GLY 156 HA3 -0.30 -0.04 0.39 -0.51 4.01 3.54 3c3dA1 GLU 157 H -0.25 0.43 -0.37 -0.55 8.60 7.86 3c3dA1 GLU 157 HA -0.02 0.08 0.55 -0.75 4.29 4.14 3c3dA1 GLU 157 HB2 -0.07 0.07 0.13 -0.04 2.09 2.18 3c3dA1 GLU 157 HB3 -0.03 -0.12 0.00 -0.04 1.99 1.80 3c3dA1 GLU 157 HG2 -0.07 -0.08 -0.01 -0.04 2.34 2.14 3c3dA1 GLU 157 HG3 -0.16 0.14 -0.04 -0.04 2.34 2.25 3c3dA1 PRO 158 HA 0.08 -0.01 0.34 -0.51 4.44 4.35 3c3dA1 PRO 158 HB2 0.37 -0.00 -0.16 -0.04 2.28 2.44 3c3dA1 PRO 158 HB3 0.14 -0.08 0.03 -0.04 2.02 2.07 3c3dA1 PRO 158 HG2 0.17 0.02 0.01 -0.04 2.03 2.19 3c3dA1 PRO 158 HG3 0.07 0.05 0.05 -0.04 2.03 2.16 3c3dA1 PRO 158 HD2 -0.10 0.04 -0.08 -0.04 3.68 3.50 3c3dA1 PRO 158 HD3 -0.06 0.21 0.17 -0.04 3.65 3.92 3c3dA1 ASP 159 H 0.08 0.02 0.17 -0.55 8.40 8.12 3c3dA1 ASP 159 HA 0.08 0.20 0.72 -0.75 4.63 4.88 3c3dA1 ASP 159 HB2 0.04 -0.16 0.22 -0.04 2.71 2.77 3c3dA1 ASP 159 HB3 0.04 0.10 0.02 -0.04 2.70 2.82 3c3dA1 VAL 160 H 0.06 0.23 0.14 -0.55 8.24 8.12 3c3dA1 VAL 160 HA -0.05 0.05 0.53 -0.75 4.13 3.90 3c3dA1 VAL 160 HB -0.02 0.07 -0.00 -0.04 2.12 2.12 3c3dA1 VAL 160 HG13 -0.13 -0.02 -0.19 -0.04 0.97 0.59 3c3dA1 VAL 160 HG23 -0.18 0.02 -0.12 -0.04 0.95 0.63 3c3dA1 ARG 161 H -0.03 0.78 0.48 -0.55 8.46 9.14 3c3dA1 ARG 161 HA -0.01 0.18 0.90 -0.75 4.34 4.67 3c3dA1 ARG 161 HB2 0.00 -0.01 -0.10 -0.04 1.90 1.75 3c3dA1 ARG 161 HB3 -0.00 -0.02 0.01 -0.04 1.80 1.75 3c3dA1 ARG 161 HG2 0.01 -0.05 -0.09 -0.04 1.67 1.50 3c3dA1 ARG 161 HG3 0.00 0.01 0.02 -0.04 1.67 1.66 3c3dA1 ARG 161 HD2 0.01 0.33 -0.43 -0.04 3.22 3.09 3c3dA1 ARG 161 HD3 0.01 -0.01 -0.46 -0.04 3.22 2.73 3c3dA1 GLY 162 H -0.04 0.17 0.26 -0.55 8.43 8.27 3c3dA1 GLY 162 HA2 -0.02 0.30 0.48 -0.51 4.01 4.26 3c3dA1 GLY 162 HA3 -0.01 0.04 0.41 -0.51 4.01 3.94 3c3dA1 VAL 163 H -0.00 0.37 0.20 -0.55 8.24 8.25 3c3dA1 VAL 163 HA -0.01 0.17 1.10 -0.75 4.13 4.63 3c3dA1 VAL 163 HB -0.01 0.06 0.04 -0.04 2.12 2.17 3c3dA1 VAL 163 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.74 3c3dA1 VAL 163 HG23 -0.05 -0.02 -0.21 -0.04 0.95 0.64 3c3dA1 ASP 164 H 0.06 0.78 0.29 -0.55 8.40 8.97 3c3dA1 ASP 164 HA 0.04 0.19 0.92 -0.75 4.63 5.02 3c3dA1 ASP 164 HB2 0.03 0.04 -0.13 -0.04 2.71 2.61 3c3dA1 ASP 164 HB3 0.10 -0.06 0.12 -0.04 2.70 2.82 3c3dA1 ILE 165 H 0.04 0.26 0.05 -0.55 8.25 8.06 3c3dA1 ILE 165 HA 0.06 0.14 0.80 -0.75 4.18 4.43 3c3dA1 ILE 165 HB 0.03 0.03 0.19 -0.04 1.89 2.10 3c3dA1 ILE 165 HG12 -0.00 -0.05 -0.07 -0.04 1.49 1.33 3c3dA1 ILE 165 HG13 0.02 -0.06 -0.12 -0.04 1.21 1.01 3c3dA1 ILE 165 HG23 0.01 -0.01 -0.10 -0.04 0.93 0.79 3c3dA1 ILE 165 HD13 0.02 0.05 -0.07 -0.04 0.88 0.84 3c3dA1 ARG 166 H 0.16 0.61 0.27 -0.55 8.46 8.96 3c3dA1 ARG 166 HA 0.05 0.02 0.58 -0.75 4.34 4.24 3c3dA1 ARG 166 HB2 0.20 0.04 0.19 -0.04 1.90 2.30 3c3dA1 ARG 166 HB3 0.07 0.01 0.05 -0.04 1.80 1.88 3c3dA1 ARG 166 HG2 0.01 -0.01 -0.01 -0.04 1.67 1.62 3c3dA1 ARG 166 HG3 0.12 0.03 -0.04 -0.04 1.67 1.74 3c3dA1 ARG 166 HD2 -0.13 0.01 -0.00 -0.04 3.22 3.06 3c3dA1 ARG 166 HD3 -0.11 0.00 -0.01 -0.04 3.22 3.06 3c3dA1 GLY 167 H 0.03 0.14 0.21 -0.55 8.43 8.27 3c3dA1 GLY 167 HA2 0.03 -0.00 0.40 -0.51 4.01 3.92 3c3dA1 GLY 167 HA3 0.04 0.31 0.64 -0.51 4.01 4.49 3c3dA1 VAL 168 H 0.03 0.26 -0.42 -0.55 8.24 7.56 3c3dA1 VAL 168 HA 0.00 0.08 0.28 -0.75 4.13 3.74 3c3dA1 VAL 168 HB 0.01 -0.06 -0.01 -0.04 2.12 2.02 3c3dA1 VAL 168 HG13 0.01 0.03 -0.01 -0.04 0.97 0.97 3c3dA1 VAL 168 HG23 -0.01 0.03 -0.19 -0.04 0.95 0.75 3c3dA1 SER 169 H 0.01 -0.01 -0.13 -0.55 8.46 7.78 3c3dA1 SER 169 HA -0.00 0.20 0.45 -0.75 4.49 4.38 3c3dA1 SER 169 HB2 0.00 -0.09 0.02 -0.04 3.95 3.84 3c3dA1 SER 169 HB3 0.00 0.04 0.07 -0.04 3.93 3.99 3c3dA1 GLU 170 H 0.01 0.04 -0.36 -0.55 8.60 7.74 3c3dA1 GLU 170 HA -0.00 0.12 0.71 -0.75 4.29 4.37 3c3dA1 GLU 170 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 3c3dA1 GLU 170 HB3 0.00 -0.03 0.09 -0.04 1.99 2.02 3c3dA1 GLU 170 HG2 0.01 -0.03 0.03 -0.04 2.34 2.30 3c3dA1 GLU 170 HG3 0.00 0.04 -0.01 -0.04 2.34 2.34 3c3dA1 ALA 171 H -0.00 0.27 -0.18 -0.55 8.40 7.95 3c3dA1 ALA 171 HA -0.01 -0.04 0.54 -0.75 4.34 4.09 3c3dA1 ALA 171 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.37 3c3dA1 SER 172 H -0.02 0.02 0.20 -0.55 8.46 8.12 3c3dA1 SER 172 HA -0.04 0.30 0.94 -0.75 4.49 4.94 3c3dA1 SER 172 HB2 -0.02 -0.13 0.03 -0.04 3.95 3.78 3c3dA1 SER 172 HB3 -0.03 0.05 0.05 -0.04 3.93 3.96 3c3dA1 ILE 173 H -0.07 0.23 0.11 -0.55 8.25 7.98 3c3dA1 ILE 173 HA -0.09 0.07 0.46 -0.75 4.18 3.86 3c3dA1 ILE 173 HB -0.11 -0.03 0.06 -0.04 1.89 1.77 3c3dA1 ILE 173 HG12 -0.15 0.03 -0.07 -0.04 1.49 1.27 3c3dA1 ILE 173 HG13 -0.10 0.04 -0.00 -0.04 1.21 1.11 3c3dA1 ILE 173 HG23 -0.18 0.03 -0.16 -0.04 0.93 0.57 3c3dA1 ILE 173 HD13 -0.18 0.00 -0.11 -0.04 0.88 0.55 3c3dA1 SER 174 H -0.07 0.24 0.24 -0.55 8.46 8.33 3c3dA1 SER 174 HA -0.03 0.03 0.47 -0.75 4.49 4.20 3c3dA1 SER 174 HB2 -0.04 0.05 0.25 -0.04 3.95 4.17 3c3dA1 SER 174 HB3 -0.05 0.17 0.27 -0.04 3.93 4.28 3c3dA1 PRO 175 HA -0.02 0.13 0.45 -0.51 4.44 4.49 3c3dA1 PRO 175 HB2 -0.01 -0.03 0.10 -0.04 2.28 2.30 3c3dA1 PRO 175 HB3 -0.01 0.07 0.11 -0.04 2.02 2.14 3c3dA1 PRO 175 HG2 -0.01 0.02 0.11 -0.04 2.03 2.10 3c3dA1 PRO 175 HG3 -0.02 0.13 0.11 -0.04 2.03 2.21 3c3dA1 PRO 175 HD2 -0.02 0.00 0.25 -0.04 3.68 3.87 3c3dA1 PRO 175 HD3 -0.03 0.20 0.23 -0.04 3.65 4.02 3c3dA1 LYS 176 H -0.01 0.09 -0.20 -0.55 8.42 7.74 3c3dA1 LYS 176 HA 0.00 0.11 0.41 -0.75 4.32 4.09 3c3dA1 LYS 176 HB2 -0.01 -0.05 0.03 -0.04 1.87 1.80 3c3dA1 LYS 176 HB3 -0.00 0.09 -0.09 -0.04 1.79 1.75 3c3dA1 LYS 176 HG2 -0.00 0.04 0.00 -0.04 1.46 1.46 3c3dA1 LYS 176 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.34 3c3dA1 LYS 176 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 3c3dA1 LYS 176 HD3 -0.01 0.07 -0.06 -0.04 1.68 1.64 3c3dA1 LYS 176 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 3c3dA1 LYS 176 HE3 -0.01 0.04 -0.04 -0.04 2.99 2.94 3c3dA1 VAL 177 H -0.01 0.21 -0.40 -0.55 8.24 7.49 3c3dA1 VAL 177 HA 0.09 0.09 0.42 -0.75 4.13 3.98 3c3dA1 VAL 177 HB -0.06 0.15 0.03 -0.04 2.12 2.20 3c3dA1 VAL 177 HG13 -0.00 0.01 -0.20 -0.04 0.97 0.74 3c3dA1 VAL 177 HG23 -0.01 -0.02 -0.08 -0.04 0.95 0.80 3c3dA1 LEU 178 H -0.03 0.40 -0.17 -0.55 8.37 8.03 3c3dA1 LEU 178 HA -0.07 0.08 0.32 -0.75 4.35 3.93 3c3dA1 LEU 178 HB2 -0.02 0.08 0.12 -0.04 1.64 1.77 3c3dA1 LEU 178 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 3c3dA1 LEU 178 HG -0.09 0.07 -0.14 -0.04 1.64 1.44 3c3dA1 LEU 178 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 3c3dA1 LEU 178 HD23 -0.17 0.00 -0.06 -0.04 0.89 0.63 3c3dA1 GLU 179 H 0.02 0.40 -0.27 -0.55 8.60 8.21 3c3dA1 GLU 179 HA 0.03 0.03 0.40 -0.75 4.29 4.00 3c3dA1 GLU 179 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 3c3dA1 GLU 179 HB3 0.02 0.08 0.12 -0.04 1.99 2.16 3c3dA1 GLU 179 HG2 0.02 0.04 -0.21 -0.04 2.34 2.15 3c3dA1 GLU 179 HG3 0.01 -0.03 0.01 -0.04 2.34 2.30 3c3dA1 ALA 180 H 0.08 0.42 -0.26 -0.55 8.40 8.10 3c3dA1 ALA 180 HA 0.03 0.01 0.38 -0.75 4.34 4.00 3c3dA1 ALA 180 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 3c3dA1 PHE 181 H 0.34 0.48 -0.27 -0.55 8.34 8.34 3c3dA1 PHE 181 HA -0.00 0.04 0.35 -0.75 4.62 4.25 3c3dA1 PHE 181 HB2 0.00 0.05 0.10 -0.04 3.15 3.26 3c3dA1 PHE 181 HB3 -0.00 0.03 -0.13 -0.04 3.06 2.92 3c3dA1 PHE 181 HD2 0.01 0.11 -0.12 -0.04 7.28 7.25 3c3dA1 PHE 181 HE2 0.09 -0.03 -0.24 -0.04 7.38 7.16 3c3dA1 PHE 181 HZ 0.33 -0.04 -0.20 -0.04 7.32 7.37 3c3dA1 GLU 182 H 0.12 0.34 -0.30 -0.55 8.60 8.22 3c3dA1 GLU 182 HA 0.07 0.02 0.38 -0.75 4.29 3.99 3c3dA1 GLU 182 HB2 0.05 0.05 0.17 -0.04 2.09 2.32 3c3dA1 GLU 182 HB3 0.03 0.05 0.05 -0.04 1.99 2.08 3c3dA1 GLU 182 HG2 0.02 -0.10 0.01 -0.04 2.34 2.23 3c3dA1 GLU 182 HG3 0.02 0.00 0.05 -0.04 2.34 2.38 3c3dA1 LYS 183 H 0.02 0.25 -0.46 -0.55 8.42 7.68 3c3dA1 LYS 183 HA -0.01 0.11 0.82 -0.75 4.32 4.48 3c3dA1 LYS 183 HB2 -0.01 0.09 0.06 -0.04 1.87 1.96 3c3dA1 LYS 183 HB3 -0.02 -0.08 0.07 -0.04 1.79 1.72 3c3dA1 LYS 183 HG2 -0.00 -0.04 -0.05 -0.04 1.46 1.33 3c3dA1 LYS 183 HG3 0.01 0.01 -0.13 -0.04 1.46 1.31 3c3dA1 LYS 183 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.58 3c3dA1 LYS 183 HD3 -0.00 -0.08 -0.04 -0.04 1.68 1.52 3c3dA1 LYS 183 HE2 0.01 0.16 -0.10 -0.04 2.99 3.02 3c3dA1 LYS 183 HE3 -0.01 0.06 -0.03 -0.04 2.99 2.98 3c3dA1 GLU 184 H -0.06 0.24 -0.04 -0.55 8.60 8.19 3c3dA1 GLU 184 HA -0.10 0.04 0.79 -0.75 4.29 4.26 3c3dA1 GLU 184 HB2 -0.22 0.10 0.09 -0.04 2.09 2.01 3c3dA1 GLU 184 HB3 -0.29 -0.00 -0.13 -0.04 1.99 1.53 3c3dA1 GLU 184 HG2 -0.12 -0.05 0.01 -0.04 2.34 2.14 3c3dA1 GLU 184 HG3 -0.20 0.06 0.04 -0.04 2.34 2.19 3c3dA1 GLU 185 H -0.14 -0.08 0.26 -0.55 8.60 8.10 3c3dA1 GLU 185 HA -0.07 0.27 0.89 -0.75 4.29 4.63 3c3dA1 GLU 185 HB2 -0.02 -0.03 0.12 -0.04 2.09 2.12 3c3dA1 GLU 185 HB3 -0.04 0.07 -0.07 -0.04 1.99 1.91 3c3dA1 GLU 185 HG2 -0.07 0.03 -0.03 -0.04 2.34 2.22 3c3dA1 GLU 185 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.25 3c3dA1 ASN 186 H -0.19 -0.05 0.23 -0.55 8.53 7.97 3c3dA1 ASN 186 HA -0.02 0.33 1.14 -0.75 4.76 5.46 3c3dA1 ASN 186 HB2 -0.49 -0.02 0.16 -0.04 2.88 2.49 3c3dA1 ASN 186 HB3 -1.18 0.03 0.00 -0.04 2.79 1.59 3c3dA1 ASN 186 HD21 -0.09 0.01 -0.02 -0.04 7.03 6.89 3c3dA1 ASN 186 HD22 -0.25 -0.01 0.03 -0.04 7.74 7.47 3c3dA1 ILE 187 H 0.07 0.76 0.35 -0.55 8.25 8.88 3c3dA1 ILE 187 HA -0.22 0.38 1.03 -0.75 4.18 4.62 3c3dA1 ILE 187 HB -0.18 0.04 -0.03 -0.04 1.89 1.69 3c3dA1 ILE 187 HG12 -0.39 -0.05 -0.21 -0.04 1.49 0.80 3c3dA1 ILE 187 HG13 -0.49 0.01 -0.15 -0.04 1.21 0.54 3c3dA1 ILE 187 HG23 -0.61 -0.05 -0.27 -0.04 0.93 -0.05 3c3dA1 ILE 187 HD13 -0.41 -0.01 -0.66 -0.04 0.88 -0.24 3c3dA1 LEU 188 H -0.10 0.86 0.44 -0.55 8.37 9.03 3c3dA1 LEU 188 HA 0.11 0.28 1.12 -0.75 4.35 5.10 3c3dA1 LEU 188 HB2 0.32 0.03 -0.05 -0.04 1.64 1.90 3c3dA1 LEU 188 HB3 0.05 0.07 0.14 -0.04 1.64 1.86 3c3dA1 LEU 188 HG 0.06 -0.15 -0.46 -0.04 1.64 1.04 3c3dA1 LEU 188 HD13 0.06 0.02 -0.13 -0.04 0.93 0.84 3c3dA1 LEU 188 HD23 0.09 -0.02 -0.15 -0.04 0.89 0.78 3c3dA1 ILE 189 H -0.02 0.76 0.38 -0.55 8.25 8.82 3c3dA1 ILE 189 HA 0.01 0.06 0.99 -0.75 4.18 4.48 3c3dA1 ILE 189 HB -0.04 -0.04 0.22 -0.04 1.89 1.99 3c3dA1 ILE 189 HG12 -0.19 -0.03 -0.07 -0.04 1.49 1.16 3c3dA1 ILE 189 HG13 -0.27 0.02 -0.32 -0.04 1.21 0.60 3c3dA1 ILE 189 HG23 -0.03 0.02 -0.05 -0.04 0.93 0.83 3c3dA1 ILE 189 HD13 -0.23 0.00 -0.13 -0.04 0.88 0.48 3c3dA1 GLY 190 H 0.08 0.37 0.16 -0.55 8.43 8.49 3c3dA1 GLY 190 HA2 0.04 0.09 0.33 -0.51 4.01 3.96 3c3dA1 GLY 190 HA3 0.05 -0.07 0.31 -0.51 4.01 3.79 3c3dA1 PRO 191 HA 0.07 0.39 0.51 -0.51 4.44 4.90 3c3dA1 PRO 191 HB2 -0.01 -0.05 0.08 -0.04 2.28 2.27 3c3dA1 PRO 191 HB3 -0.01 0.12 -0.16 -0.04 2.02 1.93 3c3dA1 PRO 191 HG2 -0.04 -0.16 -0.09 -0.04 2.03 1.70 3c3dA1 PRO 191 HG3 -0.04 0.09 0.01 -0.04 2.03 2.04 3c3dA1 PRO 191 HD2 -0.00 0.00 -0.01 -0.04 3.68 3.63 3c3dA1 PRO 191 HD3 -0.00 0.18 0.09 -0.04 3.65 3.87 3c3dA1 SER 192 H 0.09 0.62 0.01 -0.55 8.46 8.63 3c3dA1 SER 192 HA 0.01 0.10 0.91 -0.75 4.49 4.76 3c3dA1 SER 192 HB2 0.06 0.15 -0.18 -0.04 3.95 3.93 3c3dA1 SER 192 HB3 0.01 -0.17 -0.09 -0.04 3.93 3.64 3c3dA1 ASN 193 H -0.02 0.05 0.11 -0.55 8.53 8.13 3c3dA1 ASN 193 HA -0.01 0.19 0.41 -0.75 4.76 4.60 3c3dA1 ASN 193 HB2 -0.07 0.09 0.17 -0.04 2.88 3.03 3c3dA1 ASN 193 HB3 -0.07 -0.16 0.18 -0.04 2.79 2.70 3c3dA1 ASN 193 HD21 -0.03 0.10 -0.08 -0.04 7.03 6.97 3c3dA1 ASN 193 HD22 -0.07 0.02 -0.02 -0.04 7.74 7.62 3c3dA1 PRO 194 HA 0.27 0.08 0.43 -0.51 4.44 4.71 3c3dA1 PRO 194 HB2 -0.17 0.12 0.00 -0.04 2.28 2.20 3c3dA1 PRO 194 HB3 0.09 0.12 0.09 -0.04 2.02 2.28 3c3dA1 PRO 194 HG2 -0.24 0.02 -0.05 -0.04 2.03 1.72 3c3dA1 PRO 194 HG3 -0.16 0.09 -0.01 -0.04 2.03 1.91 3c3dA1 PRO 194 HD2 -0.04 -0.03 0.19 -0.04 3.68 3.76 3c3dA1 PRO 194 HD3 0.03 0.28 0.19 -0.04 3.65 4.10 3c3dA1 ILE 195 H -0.06 -0.04 -0.35 -0.55 8.25 7.25 3c3dA1 ILE 195 HA 0.00 0.34 0.74 -0.75 4.18 4.51 3c3dA1 ILE 195 HB -0.07 -0.16 0.02 -0.04 1.89 1.65 3c3dA1 ILE 195 HG12 -0.18 -0.11 -0.08 -0.04 1.49 1.08 3c3dA1 ILE 195 HG13 -0.13 0.06 -0.09 -0.04 1.21 1.01 3c3dA1 ILE 195 HG23 -0.03 0.05 -0.14 -0.04 0.93 0.77 3c3dA1 ILE 195 HD13 -0.39 0.06 -0.21 -0.04 0.88 0.29 3c3dA1 THR 196 H -0.07 -0.05 -0.03 -0.55 8.28 7.58 3c3dA1 THR 196 HA -0.08 0.34 0.91 -0.75 4.39 4.80 3c3dA1 THR 196 HB -0.41 0.01 0.00 -0.04 4.32 3.88 3c3dA1 THR 196 HG23 -0.08 0.02 -0.16 -0.04 1.22 0.95 3c3dA1 SER 197 H -0.05 0.20 -0.00 -0.55 8.46 8.06 3c3dA1 SER 197 HA -0.10 0.12 0.81 -0.75 4.49 4.56 3c3dA1 SER 197 HB2 -0.01 0.21 -0.03 -0.04 3.95 4.09 3c3dA1 SER 197 HB3 -0.02 -0.07 -0.21 -0.04 3.93 3.58 3c3dA1 ILE 198 H 0.08 0.26 -0.03 -0.55 8.25 8.01 3c3dA1 ILE 198 HA 0.08 0.19 0.64 -0.75 4.18 4.34 3c3dA1 ILE 198 HB 0.29 0.01 -0.02 -0.04 1.89 2.13 3c3dA1 ILE 198 HG12 0.13 -0.15 -0.38 -0.04 1.49 1.05 3c3dA1 ILE 198 HG13 0.21 0.16 -0.16 -0.04 1.21 1.37 3c3dA1 ILE 198 HG23 0.20 0.02 -0.15 -0.04 0.93 0.96 3c3dA1 ILE 198 HD13 0.14 0.01 -0.27 -0.04 0.88 0.72 3c3dA1 GLY 199 H 0.14 -0.09 -0.41 -0.55 8.43 7.53 3c3dA1 GLY 199 HA2 0.25 0.11 0.26 -0.51 4.01 4.12 3c3dA1 GLY 199 HA3 0.16 0.25 0.19 -0.51 4.01 4.10 3c3dA1 PRO 200 HA -0.00 0.08 0.32 -0.51 4.44 4.33 3c3dA1 PRO 200 HB2 -0.05 -0.03 -0.08 -0.04 2.28 2.07 3c3dA1 PRO 200 HB3 -0.03 -0.00 -0.01 -0.04 2.02 1.93 3c3dA1 PRO 200 HG2 -0.07 0.10 -0.05 -0.04 2.03 1.97 3c3dA1 PRO 200 HG3 -0.03 0.04 -0.02 -0.04 2.03 1.98 3c3dA1 PRO 200 HD2 -0.01 0.05 -0.88 -0.04 3.68 2.80 3c3dA1 PRO 200 HD3 0.01 0.14 -0.33 -0.04 3.65 3.43 3c3dA1 ILE 201 H -0.05 0.21 -0.44 -0.55 8.25 7.41 3c3dA1 ILE 201 HA -0.17 0.03 0.31 -0.75 4.18 3.60 3c3dA1 ILE 201 HB -0.22 0.13 0.05 -0.04 1.89 1.80 3c3dA1 ILE 201 HG12 -0.22 -0.01 -0.17 -0.04 1.49 1.05 3c3dA1 ILE 201 HG13 -0.12 -0.12 -0.05 -0.04 1.21 0.88 3c3dA1 ILE 201 HG23 -0.87 0.01 -0.18 -0.04 0.93 -0.16 3c3dA1 ILE 201 HD13 -0.19 0.00 -0.05 -0.04 0.88 0.60 3c3dA1 ILE 202 H 0.03 0.36 -0.11 -0.55 8.25 7.99 3c3dA1 ILE 202 HA -0.02 0.12 0.42 -0.75 4.18 3.95 3c3dA1 ILE 202 HB 0.06 0.03 0.07 -0.04 1.89 2.01 3c3dA1 ILE 202 HG12 0.17 0.00 -0.06 -0.04 1.49 1.56 3c3dA1 ILE 202 HG13 0.12 0.06 -0.21 -0.04 1.21 1.14 3c3dA1 ILE 202 HG23 0.13 -0.01 -0.08 -0.04 0.93 0.93 3c3dA1 ILE 202 HD13 0.38 -0.01 -0.10 -0.04 0.88 1.10 3c3dA1 SER 203 H 0.01 0.24 -0.59 -0.55 8.46 7.57 3c3dA1 SER 203 HA 0.01 0.07 0.52 -0.75 4.49 4.34 3c3dA1 SER 203 HB2 0.01 0.02 0.02 -0.04 3.95 3.95 3c3dA1 SER 203 HB3 0.02 -0.13 0.00 -0.04 3.93 3.77 3c3dA1 LEU 204 H -0.05 0.28 -0.36 -0.55 8.37 7.69 3c3dA1 LEU 204 HA -0.04 0.09 0.35 -0.75 4.35 4.00 3c3dA1 LEU 204 HB2 -0.10 0.13 0.03 -0.04 1.64 1.65 3c3dA1 LEU 204 HB3 -0.08 -0.06 -0.11 -0.04 1.64 1.35 3c3dA1 LEU 204 HG -0.07 0.15 0.03 -0.04 1.64 1.71 3c3dA1 LEU 204 HD13 -0.12 -0.04 -0.05 -0.04 0.93 0.68 3c3dA1 LEU 204 HD23 -0.05 -0.01 -0.19 -0.04 0.89 0.61 3c3dA1 PRO 205 HA -0.02 -0.02 0.49 -0.51 4.44 4.38 3c3dA1 PRO 205 HB2 -0.03 -0.06 0.05 -0.04 2.28 2.21 3c3dA1 PRO 205 HB3 -0.02 0.00 0.17 -0.04 2.02 2.13 3c3dA1 PRO 205 HG2 -0.03 -0.15 0.21 -0.04 2.03 2.01 3c3dA1 PRO 205 HG3 -0.02 0.20 0.16 -0.04 2.03 2.33 3c3dA1 PRO 205 HD2 -0.03 0.05 0.18 -0.04 3.68 3.83 3c3dA1 PRO 205 HD3 -0.02 0.13 0.22 -0.04 3.65 3.94 3c3dA1 GLY 206 H -0.03 0.13 0.14 -0.55 8.43 8.13 3c3dA1 GLY 206 HA2 -0.03 -0.04 0.24 -0.51 4.01 3.67 3c3dA1 GLY 206 HA3 -0.05 0.13 0.49 -0.51 4.01 4.07 3c3dA1 ARG 208 HA -0.08 -0.00 0.32 -0.75 4.34 3.82 3c3dA1 ARG 208 HB2 0.03 -0.09 0.03 -0.04 1.90 1.83 3c3dA1 ARG 208 HB3 0.09 0.01 -0.12 -0.04 1.80 1.74 3c3dA1 ARG 208 HG2 0.24 -0.03 0.03 -0.04 1.67 1.87 3c3dA1 ARG 208 HG3 0.06 0.26 0.11 -0.04 1.67 2.06 3c3dA1 ARG 208 HD2 0.04 -0.04 0.00 -0.04 3.22 3.19 3c3dA1 ARG 208 HD3 0.09 -0.02 -0.02 -0.04 3.22 3.23 3c3dA1 GLU 209 H -0.00 0.15 -0.63 -0.55 8.60 7.58 3c3dA1 GLU 209 HA 0.04 0.07 0.41 -0.75 4.29 4.05 3c3dA1 GLU 209 HB2 0.01 -0.06 0.07 -0.04 2.09 2.06 3c3dA1 GLU 209 HB3 -0.00 0.08 0.02 -0.04 1.99 2.05 3c3dA1 GLU 209 HG2 0.01 -0.05 0.02 -0.04 2.34 2.28 3c3dA1 GLU 209 HG3 0.02 0.02 0.07 -0.04 2.34 2.41 3c3dA1 LEU 210 H -0.04 0.39 0.21 -0.55 8.37 8.38 3c3dA1 LEU 210 HA 0.02 0.06 0.45 -0.75 4.35 4.13 3c3dA1 LEU 210 HB2 -0.12 0.20 0.04 -0.04 1.64 1.73 3c3dA1 LEU 210 HB3 -0.13 -0.01 -0.15 -0.04 1.64 1.30 3c3dA1 LEU 210 HG 0.05 0.05 -0.10 -0.04 1.64 1.60 3c3dA1 LEU 210 HD13 -0.03 -0.01 -0.02 -0.04 0.93 0.82 3c3dA1 LEU 210 HD23 -0.61 -0.02 -0.11 -0.04 0.89 0.11 3c3dA1 LEU 211 H -0.04 0.13 -0.28 -0.55 8.37 7.63 3c3dA1 LEU 211 HA 0.06 0.05 0.26 -0.75 4.35 3.97 3c3dA1 LEU 211 HB2 -0.36 0.13 0.05 -0.04 1.64 1.43 3c3dA1 LEU 211 HB3 -0.39 0.02 -0.07 -0.04 1.64 1.15 3c3dA1 LEU 211 HG -0.09 -0.05 -0.11 -0.04 1.64 1.36 3c3dA1 LEU 211 HD13 -0.88 -0.01 -0.06 -0.04 0.93 -0.06 3c3dA1 LEU 211 HD23 -0.10 -0.01 -0.16 -0.04 0.89 0.58 3c3dA1 LYS 212 H 0.06 0.29 -0.30 -0.55 8.42 7.92 3c3dA1 LYS 212 HA 0.12 0.13 0.48 -0.75 4.32 4.29 3c3dA1 LYS 212 HB2 0.06 0.07 0.14 -0.04 1.87 2.10 3c3dA1 LYS 212 HB3 0.07 -0.06 0.06 -0.04 1.79 1.82 3c3dA1 LYS 212 HG2 0.13 0.25 0.13 -0.04 1.46 1.93 3c3dA1 LYS 212 HG3 0.14 0.13 0.03 -0.04 1.46 1.71 3c3dA1 LYS 212 HD2 0.06 -0.10 0.02 -0.04 1.69 1.63 3c3dA1 LYS 212 HD3 0.06 -0.04 0.04 -0.04 1.68 1.69 3c3dA1 LYS 212 HE2 0.08 0.19 0.03 -0.04 2.99 3.25 3c3dA1 LYS 212 HE3 0.10 -0.06 -0.15 -0.04 2.99 2.84 3c3dA1 LYS 213 H 0.06 0.27 -0.34 -0.55 8.42 7.85 3c3dA1 LYS 213 HA 0.04 0.04 0.53 -0.75 4.32 4.18 3c3dA1 LYS 213 HB2 0.06 0.11 0.10 -0.04 1.87 2.09 3c3dA1 LYS 213 HB3 0.04 -0.08 0.19 -0.04 1.79 1.90 3c3dA1 LYS 213 HG2 0.04 -0.05 -0.01 -0.04 1.46 1.39 3c3dA1 LYS 213 HG3 0.04 0.22 0.10 -0.04 1.46 1.78 3c3dA1 LYS 213 HD2 0.03 -0.07 0.02 -0.04 1.69 1.62 3c3dA1 LYS 213 HD3 0.03 0.00 0.04 -0.04 1.68 1.71 3c3dA1 LYS 213 HE2 0.03 0.05 0.06 -0.04 2.99 3.09 3c3dA1 LYS 213 HE3 0.03 -0.03 0.02 -0.04 2.99 2.97 3c3dA1 LYS 214 H 0.04 0.50 -0.68 -0.55 8.42 7.73 3c3dA1 LYS 214 HA 0.01 0.11 0.88 -0.75 4.32 4.57 3c3dA1 LYS 214 HB2 -0.00 -0.01 -0.11 -0.04 1.87 1.70 3c3dA1 LYS 214 HB3 -0.06 0.02 -0.05 -0.04 1.79 1.66 3c3dA1 LYS 214 HG2 0.01 0.16 -0.11 -0.04 1.46 1.48 3c3dA1 LYS 214 HG3 0.08 0.00 -0.48 -0.04 1.46 1.02 3c3dA1 LYS 214 HD2 -0.12 -0.14 -0.23 -0.04 1.69 1.17 3c3dA1 LYS 214 HD3 -0.19 -0.07 -0.30 -0.04 1.68 1.07 3c3dA1 LYS 214 HE2 0.20 -0.15 -0.11 -0.04 2.99 2.89 3c3dA1 LYS 214 HE3 -0.03 0.06 0.00 -0.04 2.99 2.98 3c3dA1 LYS 215 H -0.01 0.57 0.33 -0.55 8.42 8.75 3c3dA1 LYS 215 HA -0.05 0.10 0.76 -0.75 4.32 4.38 3c3dA1 LYS 215 HB2 -0.04 -0.01 0.17 -0.04 1.87 1.95 3c3dA1 LYS 215 HB3 0.09 -0.05 0.30 -0.04 1.79 2.09 3c3dA1 LYS 215 HG2 -0.10 -0.03 -0.13 -0.04 1.46 1.15 3c3dA1 LYS 215 HG3 -0.29 0.02 0.06 -0.04 1.46 1.20 3c3dA1 LYS 215 HD2 -0.06 -0.02 0.04 -0.04 1.69 1.61 3c3dA1 LYS 215 HD3 0.25 -0.07 0.04 -0.04 1.68 1.86 3c3dA1 LYS 215 HE2 -1.01 -0.06 0.03 -0.04 2.99 1.91 3c3dA1 LYS 215 HE3 -0.07 0.27 0.08 -0.04 2.99 3.22 3c3dA1 VAL 216 H -0.01 0.29 0.30 -0.55 8.24 8.28 3c3dA1 VAL 216 HA 0.02 0.34 1.14 -0.75 4.13 4.88 3c3dA1 VAL 216 HB 0.14 0.04 0.12 -0.04 2.12 2.38 3c3dA1 VAL 216 HG13 0.03 -0.05 -0.23 -0.04 0.97 0.69 3c3dA1 VAL 216 HG23 0.01 0.05 -0.17 -0.04 0.95 0.80 3c3dA1 VAL 217 H -0.04 0.68 0.43 -0.55 8.24 8.76 3c3dA1 VAL 217 HA -0.14 0.23 1.10 -0.75 4.13 4.57 3c3dA1 VAL 217 HB -0.57 -0.01 0.10 -0.04 2.12 1.61 3c3dA1 VAL 217 HG13 -0.25 -0.02 -0.20 -0.04 0.97 0.46 3c3dA1 VAL 217 HG23 -0.98 0.00 -0.23 -0.04 0.95 -0.29 3c3dA1 ALA 218 H 0.07 0.61 0.40 -0.55 8.40 8.92 3c3dA1 ALA 218 HA 0.05 0.22 1.08 -0.75 4.34 4.93 3c3dA1 ALA 218 HB3 0.30 -0.00 -0.02 -0.04 1.41 1.64 3c3dA1 VAL 219 H 0.06 0.58 0.16 -0.55 8.24 8.48 3c3dA1 VAL 219 HA -0.19 0.18 1.03 -0.75 4.13 4.39 3c3dA1 VAL 219 HB -0.01 -0.07 0.04 -0.04 2.12 2.05 3c3dA1 VAL 219 HG13 -0.07 0.03 -0.13 -0.04 0.97 0.75 3c3dA1 VAL 219 HG23 -0.05 0.00 -0.15 -0.04 0.95 0.70 3c3dA1 SER 220 H -0.37 0.64 0.28 -0.55 8.46 8.46 3c3dA1 SER 220 HA 0.16 0.11 0.41 -0.75 4.49 4.42 3c3dA1 SER 220 HB2 -0.15 0.04 0.10 -0.04 3.95 3.90 3c3dA1 SER 220 HB3 -0.04 -0.08 0.27 -0.04 3.93 4.04 3c3dA1 PRO 221 HA 0.02 0.19 0.59 -0.51 4.44 4.74 3c3dA1 PRO 221 HB2 0.03 -0.12 -0.16 -0.04 2.28 1.99 3c3dA1 PRO 221 HB3 0.05 -0.03 -0.53 -0.04 2.02 1.47 3c3dA1 PRO 221 HG2 0.05 -0.05 -0.18 -0.04 2.03 1.81 3c3dA1 PRO 221 HG3 0.08 0.21 -0.10 -0.04 2.03 2.18 3c3dA1 PRO 221 HD2 0.15 0.03 0.17 -0.04 3.68 3.98 3c3dA1 PRO 221 HD3 0.16 0.35 0.19 -0.04 3.65 4.31 3c3dA1 ILE 222 H 0.08 0.10 -0.24 -0.55 8.25 7.64 3c3dA1 ILE 222 HA 0.04 0.18 0.77 -0.75 4.18 4.42 3c3dA1 ILE 222 HB 0.07 -0.05 -0.25 -0.04 1.89 1.63 3c3dA1 ILE 222 HG12 0.02 0.05 -0.48 -0.04 1.49 1.03 3c3dA1 ILE 222 HG13 0.03 0.01 -0.52 -0.04 1.21 0.68 3c3dA1 ILE 222 HG23 0.05 -0.01 -0.70 -0.04 0.93 0.23 3c3dA1 ILE 222 HD13 0.02 -0.03 -0.33 -0.04 0.88 0.49 3c3dA1 ILE 223 H 0.04 0.57 0.07 -0.55 8.25 8.38 3c3dA1 ILE 223 HA 0.07 0.05 0.85 -0.75 4.18 4.40 3c3dA1 ILE 223 HB 0.03 0.10 0.13 -0.04 1.89 2.11 3c3dA1 ILE 223 HG12 0.03 -0.08 -0.11 -0.04 1.49 1.29 3c3dA1 ILE 223 HG13 0.02 0.04 -0.33 -0.04 1.21 0.90 3c3dA1 ILE 223 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.79 3c3dA1 ILE 223 HD13 0.01 0.01 -0.11 -0.04 0.88 0.74 3c3dA1 GLY 224 H 0.08 0.14 -0.05 -0.55 8.43 8.06 3c3dA1 GLY 224 HA2 0.06 0.06 0.30 -0.51 4.01 3.92 3c3dA1 GLY 224 HA3 0.04 0.14 0.74 -0.51 4.01 4.42 3c3dA1 ASN 225 H 0.03 0.19 0.16 -0.55 8.53 8.37 3c3dA1 ASN 225 HA 0.02 0.43 0.88 -0.75 4.76 5.33 3c3dA1 ASN 225 HB2 0.01 0.03 0.19 -0.04 2.88 3.08 3c3dA1 ASN 225 HB3 0.02 -0.04 -0.07 -0.04 2.79 2.66 3c3dA1 ASN 225 HD21 0.02 -0.01 -0.01 -0.04 7.03 6.98 3c3dA1 ASN 225 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 3c3dA1 ALA 226 H 0.03 0.24 -0.09 -0.55 8.40 8.04 3c3dA1 ALA 226 HA 0.03 0.15 0.62 -0.75 4.34 4.38 3c3dA1 ALA 226 HB3 0.04 0.03 -0.03 -0.04 1.41 1.41 3c3dA1 PRO 227 HA 0.03 0.17 0.66 -0.51 4.44 4.78 3c3dA1 PRO 227 HB2 0.02 0.09 0.04 -0.04 2.28 2.39 3c3dA1 PRO 227 HB3 0.02 -0.03 -0.06 -0.04 2.02 1.91 3c3dA1 PRO 227 HG2 0.05 0.14 -0.13 -0.04 2.03 2.05 3c3dA1 PRO 227 HG3 0.03 -0.24 -0.07 -0.04 2.03 1.70 3c3dA1 PRO 227 HD2 0.04 0.16 0.17 -0.04 3.68 4.01 3c3dA1 PRO 227 HD3 0.03 0.13 -0.03 -0.04 3.65 3.74 3c3dA1 VAL 228 H 0.02 0.34 0.26 -0.55 8.24 8.31 3c3dA1 VAL 228 HA 0.03 0.08 0.47 -0.75 4.13 3.95 3c3dA1 VAL 228 HB 0.00 -0.02 0.16 -0.04 2.12 2.22 3c3dA1 VAL 228 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.92 3c3dA1 VAL 228 HG23 0.00 0.04 0.05 -0.04 0.95 1.00 3c3dA1 SER 229 H 0.03 0.16 0.01 -0.55 8.46 8.11 3c3dA1 SER 229 HA 0.11 0.18 0.51 -0.75 4.49 4.53 3c3dA1 SER 229 HB2 0.15 -0.03 0.09 -0.04 3.95 4.11 3c3dA1 SER 229 HB3 0.08 0.17 -0.12 -0.04 3.93 4.01 3c3dA1 GLY 230 H 0.21 0.19 0.12 -0.55 8.43 8.41 3c3dA1 GLY 230 HA2 -0.44 0.09 0.38 -0.51 4.01 3.53 3c3dA1 GLY 230 HA3 -0.16 0.07 0.78 -0.51 4.01 4.18 3c3dA1 PRO 231 HA 0.16 0.25 0.64 -0.51 4.44 4.98 3c3dA1 PRO 231 HB2 0.36 0.01 0.17 -0.04 2.28 2.77 3c3dA1 PRO 231 HB3 0.44 0.17 0.09 -0.04 2.02 2.68 3c3dA1 PRO 231 HG2 0.05 -0.04 -0.05 -0.04 2.03 1.95 3c3dA1 PRO 231 HG3 -0.03 0.07 0.03 -0.04 2.03 2.07 3c3dA1 PRO 231 HD2 -0.49 0.04 0.20 -0.04 3.68 3.38 3c3dA1 PRO 231 HD3 -2.03 0.18 0.16 -0.04 3.65 1.91 3c3dA1 ALA 232 H -0.02 0.22 -0.45 -0.55 8.40 7.60 3c3dA1 ALA 232 HA -0.02 -0.04 0.35 -0.75 4.34 3.88 3c3dA1 ALA 232 HB3 -0.02 0.02 0.00 -0.04 1.41 1.38 3c3dA1 GLY 233 H 0.05 0.13 -0.38 -0.55 8.43 7.68 3c3dA1 GLY 233 HA2 0.02 0.09 0.36 -0.51 4.01 3.97 3c3dA1 GLY 233 HA3 0.05 0.07 0.26 -0.51 4.01 3.88 3c3dA1 LYS 234 H 0.08 0.28 -0.28 -0.55 8.42 7.95 3c3dA1 LYS 234 HA 0.04 0.21 0.87 -0.75 4.32 4.69 3c3dA1 LYS 234 HB2 0.17 0.01 0.14 -0.04 1.87 2.14 3c3dA1 LYS 234 HB3 0.08 -0.06 0.03 -0.04 1.79 1.80 3c3dA1 LYS 234 HG2 0.09 0.02 0.03 -0.04 1.46 1.56 3c3dA1 LYS 234 HG3 0.13 -0.09 -0.05 -0.04 1.46 1.41 3c3dA1 LYS 234 HD2 0.32 0.01 0.07 -0.04 1.69 2.05 3c3dA1 LYS 234 HD3 0.23 -0.05 0.07 -0.04 1.68 1.89 3c3dA1 LYS 234 HE2 0.10 -0.11 0.04 -0.04 2.99 2.99 3c3dA1 LYS 234 HE3 0.12 -0.09 0.04 -0.04 2.99 3.02 3c3dA1 LEU 235 H 0.03 0.45 0.04 -0.55 8.37 8.34 3c3dA1 LEU 235 HA -0.05 0.10 0.16 -0.75 4.35 3.82 3c3dA1 LEU 235 HB2 -0.03 -0.05 0.04 -0.04 1.64 1.56 3c3dA1 LEU 235 HB3 -0.04 -0.02 -0.01 -0.04 1.64 1.53 3c3dA1 LEU 235 HG 0.06 0.22 -0.08 -0.04 1.64 1.80 3c3dA1 LEU 235 HD13 0.12 -0.04 -0.09 -0.04 0.93 0.88 3c3dA1 LEU 235 HD23 -0.16 0.00 -0.13 -0.04 0.89 0.55 3c3dA1 PRO 237 HA -0.03 -0.05 0.33 -0.51 4.44 4.18 3c3dA1 PRO 237 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.20 3c3dA1 PRO 237 HB3 -0.01 -0.05 0.12 -0.04 2.02 2.04 3c3dA1 PRO 237 HG2 -0.00 0.11 0.05 -0.04 2.03 2.15 3c3dA1 PRO 237 HG3 0.01 0.17 0.19 -0.04 2.03 2.36 3c3dA1 PRO 237 HD2 -0.02 -0.20 -0.40 -0.04 3.68 3.02 3c3dA1 PRO 237 HD3 -0.02 -0.01 0.05 -0.04 3.65 3.63 3c3dA1 ALA 238 H -0.02 0.39 -1.41 -0.55 8.40 6.81 3c3dA1 ALA 238 HA -0.01 0.10 0.36 -0.75 4.34 4.04 3c3dA1 ALA 238 HB3 -0.03 0.02 -0.18 -0.04 1.41 1.18 3c3dA1 CYS 239 H -0.04 0.01 -0.28 -0.55 8.50 7.65 3c3dA1 CYS 239 HA -0.00 0.21 0.84 -0.75 4.58 4.86 3c3dA1 CYS 239 HB2 -0.06 -0.03 -0.06 -0.04 2.97 2.78 3c3dA1 CYS 239 HB3 0.01 0.02 0.11 -0.04 2.97 3.07 3c3dA1 GLY 240 H -0.02 0.44 -0.21 -0.55 8.43 8.09 3c3dA1 GLY 240 HA2 -0.01 0.05 0.27 -0.51 4.01 3.81 3c3dA1 GLY 240 HA3 -0.01 0.08 0.40 -0.51 4.01 3.97 3c3dA1 ILE 241 H -0.05 0.03 -0.16 -0.55 8.25 7.52 3c3dA1 ILE 241 HA -0.05 0.20 0.90 -0.75 4.18 4.48 3c3dA1 ILE 241 HB -0.14 -0.07 -0.19 -0.04 1.89 1.44 3c3dA1 ILE 241 HG12 -0.08 -0.04 -0.52 -0.04 1.49 0.81 3c3dA1 ILE 241 HG13 -0.30 -0.03 -0.20 -0.04 1.21 0.63 3c3dA1 ILE 241 HG23 -0.16 0.05 -0.18 -0.04 0.93 0.59 3c3dA1 ILE 241 HD13 0.05 0.09 -0.23 -0.04 0.88 0.75 3c3dA1 GLU 242 H -0.05 0.16 0.09 -0.55 8.60 8.25 3c3dA1 GLU 242 HA -0.03 0.06 0.46 -0.75 4.29 4.03 3c3dA1 GLU 242 HB2 -0.04 0.02 0.11 -0.04 2.09 2.14 3c3dA1 GLU 242 HB3 -0.05 0.00 0.02 -0.04 1.99 1.93 3c3dA1 GLU 242 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.21 3c3dA1 GLU 242 HG3 -0.02 0.02 -0.07 -0.04 2.34 2.22 3c3dA1 VAL 243 H -0.02 0.16 0.12 -0.55 8.24 7.95 3c3dA1 VAL 243 HA -0.03 0.08 0.43 -0.75 4.13 3.85 3c3dA1 VAL 243 HB -0.00 0.05 0.23 -0.04 2.12 2.36 3c3dA1 VAL 243 HG13 0.01 -0.05 -0.31 -0.04 0.97 0.58 3c3dA1 VAL 243 HG23 -0.01 0.03 0.08 -0.04 0.95 1.00 3c3dA1 SER 244 H -0.02 0.53 0.14 -0.55 8.46 8.56 3c3dA1 SER 244 HA 0.03 0.19 0.49 -0.75 4.49 4.44 3c3dA1 SER 244 HB2 -0.00 -0.05 0.08 -0.04 3.95 3.94 3c3dA1 SER 244 HB3 -0.01 0.06 -0.30 -0.04 3.93 3.64 3c3dA1 SER 245 H 0.08 0.21 0.04 -0.55 8.46 8.24 3c3dA1 SER 245 HA 0.23 0.02 0.24 -0.75 4.49 4.23 3c3dA1 SER 245 HB2 0.08 0.04 0.11 -0.04 3.95 4.13 3c3dA1 SER 245 HB3 0.36 0.02 0.11 -0.04 3.93 4.38 3c3dA1 GLY 247 HA2 -0.09 -0.06 0.32 -0.51 4.01 3.68 3c3dA1 GLY 247 HA3 -0.08 0.22 0.26 -0.51 4.01 3.90 3c3dA1 VAL 248 H -0.05 0.52 -0.77 -0.55 8.24 7.40 3c3dA1 VAL 248 HA -0.23 0.01 0.36 -0.75 4.13 3.52 3c3dA1 VAL 248 HB 0.18 0.11 0.10 -0.04 2.12 2.46 3c3dA1 VAL 248 HG13 0.05 -0.01 -0.11 -0.04 0.97 0.86 3c3dA1 VAL 248 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 3c3dA1 ALA 249 H -0.27 0.55 0.25 -0.55 8.40 8.39 3c3dA1 ALA 249 HA -0.49 0.06 0.33 -0.75 4.34 3.49 3c3dA1 ALA 249 HB3 -0.60 0.01 -0.06 -0.04 1.41 0.72 3c3dA1 GLU 250 H -0.17 0.14 -0.33 -0.55 8.60 7.69 3c3dA1 GLU 250 HA -0.12 0.11 0.42 -0.75 4.29 3.94 3c3dA1 GLU 250 HB2 -0.08 0.13 0.08 -0.04 2.09 2.18 3c3dA1 GLU 250 HB3 -0.07 0.01 0.03 -0.04 1.99 1.91 3c3dA1 GLU 250 HG2 -0.12 0.03 -0.03 -0.04 2.34 2.17 3c3dA1 GLU 250 HG3 -0.15 -0.05 -0.05 -0.04 2.34 2.05 3c3dA1 TYR 251 H -0.10 0.38 -0.27 -0.55 8.29 7.75 3c3dA1 TYR 251 HA -0.13 0.03 0.40 -0.75 4.56 4.10 3c3dA1 TYR 251 HB2 -0.27 0.06 0.11 -0.04 3.06 2.92 3c3dA1 TYR 251 HB3 -0.69 0.11 0.09 -0.04 2.98 2.45 3c3dA1 TYR 251 HD2 -0.18 0.00 -0.06 -0.04 7.15 6.87 3c3dA1 TYR 251 HE2 0.07 0.09 -0.01 -0.04 6.85 6.95 3c3dA1 TYR 252 H -0.22 0.32 -0.33 -0.55 8.29 7.52 3c3dA1 TYR 252 HA -0.57 0.16 0.75 -0.75 4.56 4.14 3c3dA1 TYR 252 HB2 -0.22 0.07 -0.02 -0.04 3.06 2.86 3c3dA1 TYR 252 HB3 -0.58 -0.04 0.05 -0.04 2.98 2.37 3c3dA1 TYR 252 HD2 0.11 0.05 -0.20 -0.04 7.15 7.07 3c3dA1 TYR 252 HE2 0.31 -0.02 -0.10 -0.04 6.85 7.01 3c3dA1 GLN 253 H -0.18 0.21 -0.45 -0.55 8.47 7.51 3c3dA1 GLN 253 HA -0.15 0.10 0.33 -0.75 4.36 3.89 3c3dA1 GLN 253 HB2 -0.12 -0.06 0.23 -0.04 2.15 2.16 3c3dA1 GLN 253 HB3 -0.12 -0.03 0.09 -0.04 2.02 1.91 3c3dA1 GLN 253 HG2 -0.07 -0.01 -0.19 -0.04 2.40 2.08 3c3dA1 GLN 253 HG3 -0.08 0.22 0.11 -0.04 2.39 2.60 3c3dA1 GLN 253 HE21 -0.05 -0.11 -0.00 -0.04 6.97 6.76 3c3dA1 GLN 253 HE22 -0.05 0.11 0.01 -0.04 7.69 7.72 3c3dA1 ASP 254 H -0.22 0.07 -0.37 -0.55 8.40 7.34 3c3dA1 ASP 254 HA -0.05 0.03 0.37 -0.75 4.63 4.23 3c3dA1 ASP 254 HB2 -0.03 0.00 -0.00 -0.04 2.71 2.64 3c3dA1 ASP 254 HB3 0.10 -0.00 -0.02 -0.04 2.70 2.73 3c3dA1 PHE 255 H -0.70 0.51 -0.15 -0.55 8.34 7.45 3c3dA1 PHE 255 HA 0.01 0.23 0.85 -0.75 4.62 4.95 3c3dA1 PHE 255 HB2 0.00 0.05 -0.16 -0.04 3.15 3.00 3c3dA1 PHE 255 HB3 0.01 0.00 -0.25 -0.04 3.06 2.79 3c3dA1 PHE 255 HD2 -0.02 -0.01 -0.29 -0.04 7.28 6.92 3c3dA1 PHE 255 HE2 -0.13 -0.05 -0.07 -0.04 7.38 7.09 3c3dA1 PHE 255 HZ -0.10 -0.08 -0.06 -0.04 7.32 7.04 3c3dA1 LEU 256 H -0.36 0.31 0.01 -0.55 8.37 7.79 3c3dA1 LEU 256 HA 0.10 -0.05 0.36 -0.75 4.35 4.00 3c3dA1 LEU 256 HB2 -0.11 -0.07 -0.12 -0.04 1.64 1.30 3c3dA1 LEU 256 HB3 -0.07 0.09 -0.14 -0.04 1.64 1.48 3c3dA1 LEU 256 HG 0.08 0.01 -0.45 -0.04 1.64 1.23 3c3dA1 LEU 256 HD13 0.16 -0.00 -0.07 -0.04 0.93 0.97 3c3dA1 LEU 256 HD23 0.02 -0.04 -0.17 -0.04 0.89 0.66 3c3dA1 ASP 257 H 0.02 0.36 0.39 -0.55 8.40 8.63 3c3dA1 ASP 257 HA 0.01 0.29 1.10 -0.75 4.63 5.28 3c3dA1 ASP 257 HB2 -0.09 0.11 0.31 -0.04 2.71 2.99 3c3dA1 ASP 257 HB3 -0.13 -0.07 0.12 -0.04 2.70 2.58 3c3dA1 VAL 258 H -0.04 0.39 0.43 -0.55 8.24 8.47 3c3dA1 VAL 258 HA 0.03 0.33 1.03 -0.75 4.13 4.76 3c3dA1 VAL 258 HB -0.21 -0.09 0.09 -0.04 2.12 1.86 3c3dA1 VAL 258 HG13 -0.09 -0.03 -0.13 -0.04 0.97 0.68 3c3dA1 VAL 258 HG23 -0.20 0.03 -0.16 -0.04 0.95 0.57 3c3dA1 PHE 259 H 0.13 0.74 0.36 -0.55 8.34 9.01 3c3dA1 PHE 259 HA -0.02 0.24 1.10 -0.75 4.62 5.19 3c3dA1 PHE 259 HB2 -0.01 0.07 -0.22 -0.04 3.15 2.95 3c3dA1 PHE 259 HB3 -0.20 -0.07 -0.00 -0.04 3.06 2.75 3c3dA1 PHE 259 HD2 -0.31 0.02 -0.10 -0.04 7.28 6.85 3c3dA1 PHE 259 HE2 0.02 -0.07 -0.15 -0.04 7.38 7.14 3c3dA1 PHE 259 HZ 0.07 -0.09 0.01 -0.04 7.32 7.27 3c3dA1 VAL 260 H -0.51 0.55 0.34 -0.55 8.24 8.07 3c3dA1 VAL 260 HA -0.25 0.38 1.16 -0.75 4.13 4.67 3c3dA1 VAL 260 HB -0.20 -0.04 0.18 -0.04 2.12 2.01 3c3dA1 VAL 260 HG13 -0.18 -0.02 -0.23 -0.04 0.97 0.50 3c3dA1 VAL 260 HG23 -0.14 0.02 -0.25 -0.04 0.95 0.54 3c3dA1 PHE 261 H -0.43 0.45 0.29 -0.55 8.34 8.09 3c3dA1 PHE 261 HA -0.29 0.18 1.05 -0.75 4.62 4.81 3c3dA1 PHE 261 HB2 -0.03 -0.08 0.21 -0.04 3.15 3.22 3c3dA1 PHE 261 HB3 -0.26 0.01 0.03 -0.04 3.06 2.80 3c3dA1 PHE 261 HD2 -0.16 -0.00 -0.07 -0.04 7.28 7.01 3c3dA1 PHE 261 HE2 -0.16 -0.09 -0.11 -0.04 7.38 6.99 3c3dA1 PHE 261 HZ 0.16 0.05 -0.11 -0.04 7.32 7.38 3c3dA1 ASP 262 H 0.09 0.16 0.20 -0.55 8.40 8.30 3c3dA1 ASP 262 HA -0.11 0.45 0.68 -0.75 4.63 4.89 3c3dA1 ASP 262 HB2 0.02 0.13 0.16 -0.04 2.71 2.98 3c3dA1 ASP 262 HB3 0.04 -0.06 0.08 -0.04 2.70 2.73 3c3dA1 GLU 263 H -0.08 0.25 0.23 -0.55 8.60 8.45 3c3dA1 GLU 263 HA -0.13 0.09 0.50 -0.75 4.29 3.99 3c3dA1 GLU 263 HB2 -0.04 0.03 -0.02 -0.04 2.09 2.01 3c3dA1 GLU 263 HB3 -0.06 0.07 0.03 -0.04 1.99 1.98 3c3dA1 GLU 263 HG2 -0.10 0.05 -0.17 -0.04 2.34 2.08 3c3dA1 GLU 263 HG3 -0.08 0.11 -0.27 -0.04 2.34 2.06 3c3dA1 ARG 264 H -0.01 0.03 -0.07 -0.55 8.46 7.87 3c3dA1 ARG 264 HA 0.02 0.10 0.27 -0.75 4.34 3.98 3c3dA1 ARG 264 HB2 0.03 -0.08 -0.02 -0.04 1.90 1.79 3c3dA1 ARG 264 HB3 0.03 0.07 0.03 -0.04 1.80 1.90 3c3dA1 ARG 264 HG2 0.01 0.06 0.01 -0.04 1.67 1.71 3c3dA1 ARG 264 HG3 0.01 0.05 0.04 -0.04 1.67 1.72 3c3dA1 ARG 264 HD2 -0.01 -0.04 0.04 -0.04 3.22 3.17 3c3dA1 ARG 264 HD3 0.00 -0.10 0.07 -0.04 3.22 3.16 3c3dA1 ASP 265 H 0.08 0.13 -0.94 -0.55 8.40 7.13 3c3dA1 ASP 265 HA 0.11 0.23 0.90 -0.75 4.63 5.11 3c3dA1 ASP 265 HB2 0.44 0.10 0.02 -0.04 2.71 3.23 3c3dA1 ASP 265 HB3 0.25 -0.00 -0.10 -0.04 2.70 2.81 3c3dA1 ARG 266 H 0.13 0.14 0.06 -0.55 8.46 8.25 3c3dA1 ARG 266 HA 0.13 -0.02 0.37 -0.75 4.34 4.07 3c3dA1 ARG 266 HB2 0.05 0.02 -0.03 -0.04 1.90 1.89 3c3dA1 ARG 266 HB3 0.07 0.16 -0.19 -0.04 1.80 1.80 3c3dA1 ARG 266 HG2 0.04 -0.02 0.01 -0.04 1.67 1.66 3c3dA1 ARG 266 HG3 0.06 -0.02 -0.02 -0.04 1.67 1.66 3c3dA1 ARG 266 HD2 0.04 -0.03 -0.05 -0.04 3.22 3.15 3c3dA1 ARG 266 HD3 0.04 -0.00 0.03 -0.04 3.22 3.25 3c3dA1 ALA 267 H 0.53 0.06 -0.03 -0.55 8.40 8.42 3c3dA1 ALA 267 HA 0.12 0.27 0.91 -0.75 4.34 4.89 3c3dA1 ALA 267 HB3 0.13 0.00 -0.06 -0.04 1.41 1.44 3c3dA1 ASP 268 H 0.03 0.17 0.12 -0.55 8.40 8.17 3c3dA1 ASP 268 HA 0.06 0.07 0.43 -0.75 4.63 4.44 3c3dA1 ASP 268 HB2 0.01 0.12 0.16 -0.04 2.71 2.97 3c3dA1 ASP 268 HB3 -0.03 0.01 0.20 -0.04 2.70 2.84 3c3dA1 GLU 269 H 0.11 0.21 0.26 -0.55 8.60 8.63 3c3dA1 GLU 269 HA 0.42 0.12 0.49 -0.75 4.29 4.57 3c3dA1 GLU 269 HB2 0.17 0.06 0.10 -0.04 2.09 2.37 3c3dA1 GLU 269 HB3 0.18 0.09 0.15 -0.04 1.99 2.37 3c3dA1 GLU 269 HG2 0.04 0.07 0.07 -0.04 2.34 2.46 3c3dA1 GLU 269 HG3 0.06 -0.00 0.17 -0.04 2.34 2.53 3c3dA1 PHE 270 H 0.20 0.01 -0.25 -0.55 8.34 7.75 3c3dA1 PHE 270 HA 0.02 0.16 0.47 -0.75 4.62 4.51 3c3dA1 PHE 270 HB2 0.00 -0.08 0.08 -0.04 3.15 3.11 3c3dA1 PHE 270 HB3 -0.02 0.07 -0.10 -0.04 3.06 2.98 3c3dA1 PHE 270 HD2 0.00 0.00 -0.04 -0.04 7.28 7.20 3c3dA1 PHE 270 HE2 -0.00 0.02 -0.01 -0.04 7.38 7.35 3c3dA1 PHE 270 HZ -0.00 0.02 -0.01 -0.04 7.32 7.29 3c3dA1 ALA 271 H 0.08 0.09 -0.28 -0.55 8.40 7.74 3c3dA1 ALA 271 HA -0.07 0.08 0.35 -0.75 4.34 3.94 3c3dA1 ALA 271 HB3 -0.27 0.04 0.05 -0.04 1.41 1.18 3c3dA1 PHE 272 H -0.01 0.21 -0.23 -0.55 8.34 7.75 3c3dA1 PHE 272 HA -0.06 0.06 0.34 -0.75 4.62 4.20 3c3dA1 PHE 272 HB2 0.08 0.03 0.10 -0.04 3.15 3.31 3c3dA1 PHE 272 HB3 0.05 0.22 -0.06 -0.04 3.06 3.22 3c3dA1 PHE 272 HD2 -0.06 0.06 -0.10 -0.04 7.28 7.14 3c3dA1 PHE 272 HE2 -0.42 -0.03 -0.15 -0.04 7.38 6.74 3c3dA1 PHE 272 HZ -0.76 -0.11 -0.09 -0.04 7.32 6.32 3c3dA1 GLU 273 H 0.17 0.34 -0.22 -0.55 8.60 8.35 3c3dA1 GLU 273 HA 0.05 0.06 0.36 -0.75 4.29 4.01 3c3dA1 GLU 273 HB2 0.05 0.01 0.20 -0.04 2.09 2.32 3c3dA1 GLU 273 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.90 3c3dA1 GLU 273 HG2 0.13 0.15 0.14 -0.04 2.34 2.72 3c3dA1 GLU 273 HG3 0.14 -0.11 0.02 -0.04 2.34 2.35 3c3dA1 ARG 274 H -0.02 0.43 -0.35 -0.55 8.46 7.96 3c3dA1 ARG 274 HA -0.07 0.01 0.42 -0.75 4.34 3.94 3c3dA1 ARG 274 HB2 -0.07 0.14 0.17 -0.04 1.90 2.09 3c3dA1 ARG 274 HB3 -0.07 -0.03 -0.03 -0.04 1.80 1.63 3c3dA1 ARG 274 HG2 -0.10 -0.03 0.03 -0.04 1.67 1.53 3c3dA1 ARG 274 HG3 -0.16 -0.02 0.01 -0.04 1.67 1.47 3c3dA1 ARG 274 HD2 -0.07 -0.05 -0.13 -0.04 3.22 2.93 3c3dA1 ARG 274 HD3 -0.07 -0.00 -0.02 -0.04 3.22 3.08 3c3dA1 LEU 275 H -0.02 0.29 -0.33 -0.55 8.37 7.76 3c3dA1 LEU 275 HA -0.05 0.00 0.46 -0.75 4.35 4.01 3c3dA1 LEU 275 HB2 0.01 0.14 0.05 -0.04 1.64 1.79 3c3dA1 LEU 275 HB3 -0.05 0.02 -0.03 -0.04 1.64 1.54 3c3dA1 LEU 275 HG -0.12 0.07 -0.05 -0.04 1.64 1.50 3c3dA1 LEU 275 HD13 -0.16 -0.05 -0.24 -0.04 0.93 0.45 3c3dA1 LEU 275 HD23 -0.09 -0.01 -0.04 -0.04 0.89 0.71 3c3dA1 GLY 276 H 0.01 0.23 -0.60 -0.55 8.43 7.52 3c3dA1 GLY 276 HA2 0.03 -0.02 0.28 -0.51 4.01 3.79 3c3dA1 GLY 276 HA3 0.02 0.10 0.54 -0.51 4.01 4.15 3c3dA1 CYS 277 H 0.09 0.20 -0.03 -0.55 8.50 8.22 3c3dA1 CYS 277 HA 0.18 0.24 0.57 -0.75 4.58 4.81 3c3dA1 CYS 277 HB2 0.09 -0.05 -0.57 -0.04 2.97 2.40 3c3dA1 CYS 277 HB3 0.05 0.30 -0.55 -0.04 2.97 2.72 3c3dA1 HIS 278 H 0.41 0.55 0.27 -0.55 8.41 9.09 3c3dA1 HIS 278 HA 0.07 -0.04 0.56 -0.75 4.63 4.47 3c3dA1 HIS 278 HB2 0.01 0.07 0.20 -0.04 3.26 3.51 3c3dA1 HIS 278 HB3 0.03 -0.05 0.06 -0.04 3.20 3.19 3c3dA1 HIS 278 HD2 0.04 -0.06 0.00 -0.04 6.97 6.91 3c3dA1 HIS 278 HE1 0.05 0.01 -0.01 -0.04 7.75 7.75 3c3dA1 ALA 279 H 0.11 0.12 0.27 -0.55 8.40 8.35 3c3dA1 ALA 279 HA 0.05 0.35 1.16 -0.75 4.34 5.15 3c3dA1 ALA 279 HB3 -0.16 -0.03 -0.00 -0.04 1.41 1.17 3c3dA1 SER 280 H -0.06 0.66 0.45 -0.55 8.46 8.96 3c3dA1 SER 280 HA -0.10 0.05 0.69 -0.75 4.49 4.38 3c3dA1 SER 280 HB2 -0.09 -0.03 0.13 -0.04 3.95 3.92 3c3dA1 SER 280 HB3 -0.04 0.07 -0.13 -0.04 3.93 3.80 3c3dA1 ARG 281 H -0.24 0.13 0.20 -0.55 8.46 7.99 3c3dA1 ARG 281 HA -0.60 0.42 1.10 -0.75 4.34 4.50 3c3dA1 ARG 281 HB2 -0.28 -0.03 0.08 -0.04 1.90 1.63 3c3dA1 ARG 281 HB3 -0.34 -0.10 -0.09 -0.04 1.80 1.23 3c3dA1 ARG 281 HG2 -1.56 0.12 -0.18 -0.04 1.67 0.01 3c3dA1 ARG 281 HG3 -1.01 -0.06 -0.21 -0.04 1.67 0.35 3c3dA1 ARG 281 HD2 -0.18 0.02 0.17 -0.04 3.22 3.18 3c3dA1 ARG 281 HD3 -0.05 -0.18 0.10 -0.04 3.22 3.04 3c3dA1 ALA 282 H -0.25 0.46 0.32 -0.55 8.40 8.39 3c3dA1 ALA 282 HA -0.11 0.07 0.45 -0.75 4.34 4.00 3c3dA1 ALA 282 HB3 -0.11 0.07 -0.14 -0.04 1.41 1.19 3c3dA1 ASP 283 H -0.06 0.25 0.10 -0.55 8.40 8.14 3c3dA1 ASP 283 HA -0.05 -0.07 0.75 -0.75 4.63 4.50 3c3dA1 ASP 283 HB2 -0.04 0.00 0.14 -0.04 2.71 2.77 3c3dA1 ASP 283 HB3 -0.04 0.08 0.23 -0.04 2.70 2.93 3c3dA1 THR 284 H -0.05 0.11 0.17 -0.55 8.28 7.95 3c3dA1 THR 284 HA -0.05 0.21 0.56 -0.75 4.39 4.35 3c3dA1 THR 284 HB -0.05 0.10 0.10 -0.04 4.32 4.43 3c3dA1 THR 284 HG23 -0.09 0.04 -0.24 -0.04 1.22 0.89 3c3dA1 LEU 285 H -0.03 -0.01 -0.37 -0.55 8.37 7.41 3c3dA1 LEU 285 HA -0.02 0.21 0.51 -0.75 4.35 4.28 3c3dA1 LEU 285 HB2 -0.01 -0.13 0.05 -0.04 1.64 1.50 3c3dA1 LEU 285 HB3 -0.01 0.04 0.05 -0.04 1.64 1.68 3c3dA1 LEU 285 HG -0.00 -0.00 -0.00 -0.04 1.64 1.59 3c3dA1 LEU 285 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.88 3c3dA1 LEU 285 HD23 -0.00 0.03 -0.03 -0.04 0.89 0.85 3c3dA1 THR 287 HA 0.02 -0.01 0.21 -0.75 4.39 3.85 3c3dA1 THR 287 HB 0.02 -0.01 0.09 -0.04 4.32 4.37 3c3dA1 THR 287 HG23 0.01 0.02 -0.35 -0.04 1.22 0.86 3c3dA1 SER 288 H 0.01 0.33 0.17 -0.55 8.46 8.43 3c3dA1 SER 288 HA 0.08 0.16 0.50 -0.75 4.49 4.47 3c3dA1 SER 288 HB2 0.03 -0.10 0.19 -0.04 3.95 4.03 3c3dA1 SER 288 HB3 0.03 0.25 -0.09 -0.04 3.93 4.08 3c3dA1 THR 289 H 0.06 0.21 0.16 -0.55 8.28 8.16 3c3dA1 THR 289 HA 0.07 0.15 0.38 -0.75 4.39 4.24 3c3dA1 THR 289 HB 0.03 -0.03 0.10 -0.04 4.32 4.38 3c3dA1 THR 289 HG23 0.04 0.03 -0.04 -0.04 1.22 1.21 3c3dA1 GLU 290 H 0.02 0.09 -0.10 -0.55 8.60 8.06 3c3dA1 GLU 290 HA 0.01 0.13 0.39 -0.75 4.29 4.06 3c3dA1 GLU 290 HB2 0.01 -0.04 0.09 -0.04 2.09 2.12 3c3dA1 GLU 290 HB3 0.00 0.06 -0.08 -0.04 1.99 1.93 3c3dA1 GLU 290 HG2 0.01 0.01 0.03 -0.04 2.34 2.34 3c3dA1 GLU 290 HG3 0.00 0.03 0.02 -0.04 2.34 2.35 3c3dA1 LYS 291 H 0.01 0.07 -0.30 -0.55 8.42 7.64 3c3dA1 LYS 291 HA -0.01 0.03 0.40 -0.75 4.32 3.99 3c3dA1 LYS 291 HB2 -0.00 -0.02 -0.01 -0.04 1.87 1.79 3c3dA1 LYS 291 HB3 -0.02 0.12 -0.22 -0.04 1.79 1.63 3c3dA1 LYS 291 HG2 -0.00 -0.13 -0.00 -0.04 1.46 1.29 3c3dA1 LYS 291 HG3 -0.00 0.13 0.10 -0.04 1.46 1.65 3c3dA1 LYS 291 HD2 -0.02 0.07 0.04 -0.04 1.69 1.74 3c3dA1 LYS 291 HD3 -0.01 -0.06 0.02 -0.04 1.68 1.59 3c3dA1 LYS 291 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 3c3dA1 LYS 291 HE3 -0.01 0.04 0.02 -0.04 2.99 3.01 3c3dA1 SER 292 H -0.00 0.42 -0.26 -0.55 8.46 8.07 3c3dA1 SER 292 HA -0.03 0.03 0.37 -0.75 4.49 4.10 3c3dA1 SER 292 HB2 0.01 0.10 0.11 -0.04 3.95 4.12 3c3dA1 SER 292 HB3 -0.03 0.01 0.09 -0.04 3.93 3.95 3c3dA1 LYS 293 H 0.00 0.56 -0.10 -0.55 8.42 8.33 3c3dA1 LYS 293 HA 0.00 0.04 0.42 -0.75 4.32 4.02 3c3dA1 LYS 293 HB2 0.01 0.04 0.13 -0.04 1.87 2.01 3c3dA1 LYS 293 HB3 0.00 0.08 0.19 -0.04 1.79 2.02 3c3dA1 LYS 293 HG2 0.00 -0.04 -0.15 -0.04 1.46 1.23 3c3dA1 LYS 293 HG3 0.01 0.06 -0.01 -0.04 1.46 1.48 3c3dA1 LYS 293 HD2 0.01 0.03 -0.00 -0.04 1.69 1.68 3c3dA1 LYS 293 HD3 0.00 -0.08 -0.01 -0.04 1.68 1.55 3c3dA1 LYS 293 HE2 0.01 0.11 -0.06 -0.04 2.99 3.00 3c3dA1 LYS 293 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3c3dA1 GLU 294 H -0.01 0.63 -0.10 -0.55 8.60 8.57 3c3dA1 GLU 294 HA -0.01 0.01 0.37 -0.75 4.29 3.90 3c3dA1 GLU 294 HB2 -0.02 0.13 0.19 -0.04 2.09 2.35 3c3dA1 GLU 294 HB3 -0.02 -0.06 0.01 -0.04 1.99 1.88 3c3dA1 GLU 294 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 3c3dA1 GLU 294 HG3 -0.01 0.05 0.05 -0.04 2.34 2.39 3c3dA1 LEU 295 H -0.02 0.55 -0.19 -0.55 8.37 8.16 3c3dA1 LEU 295 HA -0.04 -0.03 0.44 -0.75 4.35 3.97 3c3dA1 LEU 295 HB2 -0.04 0.10 0.09 -0.04 1.64 1.75 3c3dA1 LEU 295 HB3 -0.03 0.09 0.13 -0.04 1.64 1.79 3c3dA1 LEU 295 HG -0.04 -0.01 -0.21 -0.04 1.64 1.35 3c3dA1 LEU 295 HD13 -0.07 -0.02 -0.13 -0.04 0.93 0.67 3c3dA1 LEU 295 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.75 3c3dA1 ALA 296 H -0.01 0.64 -0.17 -0.55 8.40 8.31 3c3dA1 ALA 296 HA 0.01 -0.00 0.37 -0.75 4.34 3.96 3c3dA1 ALA 296 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 3c3dA1 GLU 297 H -0.00 0.54 -0.25 -0.55 8.60 8.34 3c3dA1 GLU 297 HA 0.01 0.05 0.41 -0.75 4.29 4.01 3c3dA1 GLU 297 HB2 -0.00 0.11 0.13 -0.04 2.09 2.28 3c3dA1 GLU 297 HB3 0.00 -0.06 0.01 -0.04 1.99 1.90 3c3dA1 GLU 297 HG2 0.01 -0.02 -0.01 -0.04 2.34 2.28 3c3dA1 GLU 297 HG3 0.00 0.39 0.03 -0.04 2.34 2.72 3c3dA1 ILE 298 H -0.02 0.44 -0.15 -0.55 8.25 7.98 3c3dA1 ILE 298 HA -0.02 0.00 0.40 -0.75 4.18 3.81 3c3dA1 ILE 298 HB -0.04 0.12 0.10 -0.04 1.89 2.02 3c3dA1 ILE 298 HG12 -0.04 -0.04 0.03 -0.04 1.49 1.40 3c3dA1 ILE 298 HG13 -0.03 0.10 0.09 -0.04 1.21 1.33 3c3dA1 ILE 298 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.65 3c3dA1 ILE 298 HD13 -0.05 -0.02 -0.01 -0.04 0.88 0.76 3c3dA1 VAL 299 H -0.01 0.49 -0.34 -0.55 8.24 7.84 3c3dA1 VAL 299 HA -0.05 0.01 0.34 -0.75 4.13 3.67 3c3dA1 VAL 299 HB 0.04 0.13 0.13 -0.04 2.12 2.37 3c3dA1 VAL 299 HG13 0.14 -0.01 -0.22 -0.04 0.97 0.84 3c3dA1 VAL 299 HG23 -0.02 0.01 -0.09 -0.04 0.95 0.81 3c3dA1 VAL 300 H 0.06 0.62 -0.10 -0.55 8.24 8.27 3c3dA1 VAL 300 HA 0.23 0.04 0.36 -0.75 4.13 4.00 3c3dA1 VAL 300 HB 0.04 0.07 0.15 -0.04 2.12 2.35 3c3dA1 VAL 300 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.85 3c3dA1 VAL 300 HG23 0.04 0.04 -0.01 -0.04 0.95 0.98 3c3dA1 GLN 301 H 0.03 0.58 -0.27 -0.55 8.47 8.26 3c3dA1 GLN 301 HA 0.03 -0.02 0.38 -0.75 4.36 4.00 3c3dA1 GLN 301 HB2 0.01 -0.01 0.08 -0.04 2.15 2.19 3c3dA1 GLN 301 HB3 -0.01 0.18 0.16 -0.04 2.02 2.31 3c3dA1 GLN 301 HG2 -0.01 -0.05 -0.02 -0.04 2.40 2.28 3c3dA1 GLN 301 HG3 -0.00 0.01 -0.22 -0.04 2.39 2.13 3c3dA1 GLN 301 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.92 3c3dA1 GLN 301 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 3c3dA1 ALA 302 H -0.03 0.49 -0.29 -0.55 8.40 8.03 3c3dA1 ALA 302 HA -0.07 -0.05 0.35 -0.75 4.34 3.82 3c3dA1 ALA 302 HB3 -0.20 0.04 0.03 -0.04 1.41 1.24 3c3dA1 PHE 303 H 0.09 0.38 -0.28 -0.55 8.34 7.98 3c3dA1 PHE 303 HA -0.07 0.07 0.44 -0.75 4.62 4.31 3c3dA1 PHE 303 HB2 -0.03 0.11 0.12 -0.04 3.15 3.31 3c3dA1 PHE 303 HB3 -0.04 -0.04 -0.04 -0.04 3.06 2.91 3c3dA1 PHE 303 HD2 -0.06 0.03 -0.06 -0.04 7.28 7.15 3c3dA1 PHE 303 HE2 -0.08 0.06 -0.07 -0.04 7.38 7.25 3c3dA1 PHE 303 HZ -0.09 0.08 -0.49 -0.04 7.32 6.78 3c3dA1 LEU 304 H 0.11 0.36 -0.19 -0.55 8.37 8.10 3c3dA1 LEU 304 HA 0.09 0.05 0.49 -0.75 4.35 4.22 3c3dA1 LEU 304 HB2 0.05 0.05 0.17 -0.04 1.64 1.87 3c3dA1 LEU 304 HB3 0.04 -0.08 -0.01 -0.04 1.64 1.55 3c3dA1 LEU 304 HG 0.07 0.13 0.00 -0.04 1.64 1.80 3c3dA1 LEU 304 HD13 0.03 -0.04 -0.07 -0.04 0.93 0.81 3c3dA1 LEU 304 HD23 0.03 -0.01 -0.01 -0.04 0.89 0.86 3c3dA1 GLU 305 H 0.03 0.69 0.00 -0.55 8.60 8.78 3c3dA1 GLU 305 HA 0.04 -0.04 0.39 -0.75 4.29 3.93 3c3dA1 GLU 305 HB2 0.01 0.11 0.08 -0.04 2.09 2.24 3c3dA1 GLU 305 HB3 0.03 -0.07 -0.06 -0.04 1.99 1.85 3c3dA1 GLU 305 HG2 0.02 -0.07 0.02 -0.04 2.34 2.27 3c3dA1 GLU 305 HG3 0.02 0.07 0.02 -0.04 2.34 2.41 3c3dA1 HIS 306 H 0.03 0.38 -0.42 -0.55 8.41 7.85 3c3dA1 HIS 306 HA -0.07 0.10 0.12 -0.75 4.63 4.02 3c3dA1 HIS 306 HB2 0.00 0.13 -0.30 -0.04 3.26 3.05 3c3dA1 HIS 306 HB3 -0.02 0.13 0.01 -0.04 3.20 3.29 3c3dA1 HIS 306 HD2 0.01 0.01 0.00 -0.04 6.97 6.95 3c3dA1 HIS 306 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.69