============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. HIS 3 0.900 -6.831 12.546 -16.365 -99.200 -91.000 TYR 8 0.840 3.492 11.636 -2.579 -99.200 -91.000 HIS 27 0.900 18.677 2.641 20.866 -99.200 -91.000 PHE 50 1.000 3.782 18.577 -1.867 -99.200 -91.000 HIS 54 0.900 2.468 21.406 -4.442 -99.200 -91.000 PHE 56 1.000 1.254 14.116 -6.266 -99.200 -91.000 PHE 59 1.000 1.543 9.469 2.389 -99.200 -91.000 HIS 64 0.900 9.284 1.025 9.632 -99.200 -91.000 PHE 68 1.000 10.423 -2.095 16.573 -99.200 -91.000 HIS 71 0.900 8.748 -6.612 18.911 -99.200 -91.000 PHE 74 1.000 3.577 0.582 20.609 -99.200 -91.000 TYR 76 0.840 2.638 4.190 23.471 -99.200 -91.000 TRP 78 1.040 -1.395 0.353 18.328 -99.200 -91.000 TRP6 78 1.020 -2.885 1.149 16.692 -99.200 -91.000 TYR 82 0.840 -0.251 7.467 19.124 -99.200 -91.000 PHE 96 1.000 -6.819 18.873 3.080 -99.200 -91.000 HIS 102 0.900 2.452 -3.607 -0.822 -99.200 -91.000 TYR 106 0.840 11.706 -9.931 4.842 -99.200 -91.000 TYR 126 0.840 0.393 -0.917 12.780 -99.200 -91.000 HIS 144 0.900 3.771 -7.695 -3.936 -99.200 -91.000 TYR 149 0.840 6.207 -19.604 2.124 -99.200 -91.000 PHE 159 1.000 -2.617 -14.490 0.725 -99.200 -91.000 TYR 172 0.840 -10.173 -1.006 6.161 -99.200 -91.000 TRP 182 1.040 1.993 -15.913 -5.883 -99.200 -91.000 TRP6 182 1.020 0.781 -17.949 -5.807 -99.200 -91.000 HIS 204 0.900 5.218 -5.828 -9.091 -99.200 -91.000 HIS 205 0.900 -0.029 -7.575 -17.602 -99.200 -91.000 PHE 222 1.000 -11.151 -0.082 -14.099 -99.200 -91.000 TRP 225 1.040 -10.455 -2.697 -7.555 -99.200 -91.000 TRP6 225 1.020 -9.195 -2.024 -5.670 -99.200 -91.000 HIS 231 0.900 0.615 -0.869 -6.340 -99.200 -91.000 HIS 244 0.900 9.368 -0.020 -7.615 -99.200 -91.000 PHE 246 1.000 14.135 11.032 -8.702 -99.200 -91.000 TRP 253 1.040 0.831 9.873 -17.497 -99.200 -91.000 TRP6 253 1.020 -0.835 9.024 -16.041 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3c0sA1 GLY -2 HA2 -0.00 -0.11 0.20 -0.51 4.01 3.58 3c0sA1 GLY -2 HA3 0.02 -0.06 0.08 -0.51 4.01 3.55 3c0sA1 ARG -1 H 0.01 0.03 0.06 -0.55 8.46 8.00 3c0sA1 ARG -1 HA 0.03 0.13 0.53 -0.75 4.34 4.28 3c0sA1 ARG -1 HB2 0.01 -0.00 0.10 -0.04 1.90 1.96 3c0sA1 ARG -1 HB3 0.00 -0.09 0.19 -0.04 1.80 1.87 3c0sA1 ARG -1 HG2 0.01 0.01 -0.15 -0.04 1.67 1.50 3c0sA1 ARG -1 HG3 0.02 0.10 -0.02 -0.04 1.67 1.72 3c0sA1 ARG -1 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 3c0sA1 ARG -1 HD3 0.00 -0.07 0.03 -0.04 3.22 3.13 3c0sA1 HIS 0 H 0.13 0.26 0.14 -0.55 8.41 8.40 3c0sA1 HIS 0 HA 0.02 0.10 0.60 -0.75 4.63 4.60 3c0sA1 HIS 0 HB2 0.05 -0.01 -0.02 -0.04 3.26 3.25 3c0sA1 HIS 0 HB3 0.06 0.28 -0.12 -0.04 3.20 3.37 3c0sA1 HIS 0 HD2 0.06 -0.06 -0.05 -0.04 6.97 6.88 3c0sA1 HIS 0 HE1 -0.03 -0.05 0.03 -0.04 7.75 7.66 3c0sA1 ILE 2 HA 0.14 0.15 0.52 -0.75 4.18 4.24 3c0sA1 ILE 2 HB 0.16 -0.09 0.09 -0.04 1.89 2.02 3c0sA1 ILE 2 HG12 0.28 -0.07 0.09 -0.04 1.49 1.75 3c0sA1 ILE 2 HG13 0.09 -0.02 0.01 -0.04 1.21 1.24 3c0sA1 ILE 2 HG23 0.24 0.02 -0.16 -0.04 0.93 0.99 3c0sA1 ILE 2 HD13 0.12 -0.00 0.07 -0.04 0.88 1.03 3c0sA1 ARG 3 H 0.07 0.36 0.36 -0.55 8.46 8.70 3c0sA1 ARG 3 HA 0.05 0.12 0.68 -0.75 4.34 4.44 3c0sA1 ARG 3 HB2 0.02 -0.03 0.15 -0.04 1.90 2.01 3c0sA1 ARG 3 HB3 0.04 -0.05 0.12 -0.04 1.80 1.87 3c0sA1 ARG 3 HG2 0.05 0.06 0.04 -0.04 1.67 1.77 3c0sA1 ARG 3 HG3 0.04 0.02 0.08 -0.04 1.67 1.78 3c0sA1 ARG 3 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 3c0sA1 ARG 3 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 3c0sA1 LEU 4 H 0.04 0.17 0.33 -0.55 8.37 8.37 3c0sA1 LEU 4 HA 0.05 0.37 1.15 -0.75 4.35 5.16 3c0sA1 LEU 4 HB2 0.01 0.02 0.16 -0.04 1.64 1.79 3c0sA1 LEU 4 HB3 0.11 0.02 0.14 -0.04 1.64 1.86 3c0sA1 LEU 4 HG -0.05 0.08 -0.19 -0.04 1.64 1.44 3c0sA1 LEU 4 HD13 -0.26 -0.01 0.03 -0.04 0.93 0.65 3c0sA1 LEU 4 HD23 -0.22 0.01 -0.06 -0.04 0.89 0.57 3c0sA1 GLY 5 H 0.10 0.63 0.45 -0.55 8.43 9.06 3c0sA1 GLY 5 HA2 0.14 0.12 0.78 -0.51 4.01 4.54 3c0sA1 GLY 5 HA3 0.00 -0.06 0.15 -0.51 4.01 3.59 3c0sA1 TYR 6 H -0.43 0.40 0.22 -0.55 8.29 7.92 3c0sA1 TYR 6 HA -0.14 0.41 0.71 -0.75 4.56 4.79 3c0sA1 TYR 6 HB2 -0.18 -0.07 0.12 -0.04 3.06 2.89 3c0sA1 TYR 6 HB3 -0.25 0.13 -0.15 -0.04 2.98 2.67 3c0sA1 TYR 6 HD2 -0.55 0.11 -0.19 -0.04 7.15 6.47 3c0sA1 TYR 6 HE2 -0.52 0.02 -0.16 -0.04 6.85 6.15 3c0sA1 PRO 7 HA -0.47 0.05 1.00 -0.51 4.44 4.50 3c0sA1 PRO 7 HB2 -0.17 -0.01 -0.04 -0.04 2.28 2.02 3c0sA1 PRO 7 HB3 -0.20 0.06 -0.01 -0.04 2.02 1.83 3c0sA1 PRO 7 HG2 -0.06 -0.04 0.15 -0.04 2.03 2.05 3c0sA1 PRO 7 HG3 -0.09 0.01 0.10 -0.04 2.03 2.01 3c0sA1 PRO 7 HD2 0.03 0.01 0.37 -0.04 3.68 4.04 3c0sA1 PRO 7 HD3 -0.05 0.53 0.37 -0.04 3.65 4.46 3c0sA1 CYS 8 H -0.84 0.82 0.31 -0.55 8.50 8.24 3c0sA1 CYS 8 HA -0.21 -0.00 0.51 -0.75 4.58 4.13 3c0sA1 CYS 8 HB2 -0.05 0.24 -0.30 -0.04 2.97 2.82 3c0sA1 CYS 8 HB3 -0.04 -0.14 -0.07 -0.04 2.97 2.68 3c0sA1 GLU 9 H 0.19 0.75 0.24 -0.55 8.60 9.23 3c0sA1 GLU 9 HA 0.14 0.07 0.76 -0.75 4.29 4.50 3c0sA1 GLU 9 HB2 0.02 0.16 0.14 -0.04 2.09 2.37 3c0sA1 GLU 9 HB3 0.05 -0.12 -0.19 -0.04 1.99 1.68 3c0sA1 GLU 9 HG2 0.01 0.05 0.03 -0.04 2.34 2.39 3c0sA1 GLU 9 HG3 -0.00 -0.02 -0.20 -0.04 2.34 2.08 3c0sA1 ASN 10 H -0.03 0.79 0.26 -0.55 8.53 9.00 3c0sA1 ASN 10 HA -0.26 0.08 0.93 -0.75 4.76 4.76 3c0sA1 ASN 10 HB2 -0.15 0.14 -0.03 -0.04 2.88 2.79 3c0sA1 ASN 10 HB3 -0.24 -0.02 0.15 -0.04 2.79 2.64 3c0sA1 ASN 10 HD21 -2.55 0.06 0.01 -0.04 7.03 4.51 3c0sA1 ASN 10 HD22 -0.76 0.13 0.00 -0.04 7.74 7.07 3c0sA1 LEU 11 H -0.26 0.15 0.17 -0.55 8.37 7.89 3c0sA1 LEU 11 HA -0.09 0.14 0.42 -0.75 4.35 4.07 3c0sA1 LEU 11 HB2 -0.13 -0.02 0.11 -0.04 1.64 1.56 3c0sA1 LEU 11 HB3 -0.04 0.04 -0.02 -0.04 1.64 1.58 3c0sA1 LEU 11 HG -0.13 -0.00 -0.06 -0.04 1.64 1.42 3c0sA1 LEU 11 HD13 -0.02 0.08 0.03 -0.04 0.93 0.97 3c0sA1 LEU 11 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 3c0sA1 THR 12 H -0.26 0.03 0.02 -0.55 8.28 7.53 3c0sA1 THR 12 HA -0.08 0.12 0.53 -0.75 4.39 4.20 3c0sA1 THR 12 HB -0.38 -0.06 0.10 -0.04 4.32 3.94 3c0sA1 THR 12 HG23 0.01 0.03 -0.06 -0.04 1.22 1.16 3c0sA1 LEU 13 H -0.31 0.02 -0.17 -0.55 8.37 7.36 3c0sA1 LEU 13 HA -0.07 0.13 0.42 -0.75 4.35 4.08 3c0sA1 LEU 13 HB2 -0.18 -0.10 0.01 -0.04 1.64 1.33 3c0sA1 LEU 13 HB3 -0.08 0.05 0.01 -0.04 1.64 1.57 3c0sA1 LEU 13 HG -0.55 -0.07 0.01 -0.04 1.64 0.99 3c0sA1 LEU 13 HD13 -0.10 0.02 -0.09 -0.04 0.93 0.72 3c0sA1 LEU 13 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 3c0sA1 GLY 14 H -0.10 0.18 -0.44 -0.55 8.43 7.52 3c0sA1 GLY 14 HA2 -0.04 -0.00 0.31 -0.51 4.01 3.76 3c0sA1 GLY 14 HA3 -0.03 0.04 0.53 -0.51 4.01 4.03 3c0sA1 ALA 15 H -0.09 0.10 -0.15 -0.55 8.40 7.71 3c0sA1 ALA 15 HA -0.03 0.19 0.87 -0.75 4.34 4.63 3c0sA1 ALA 15 HB3 -0.07 0.00 0.02 -0.04 1.41 1.32 3c0sA1 THR 16 H 0.00 0.30 0.17 -0.55 8.28 8.21 3c0sA1 THR 16 HA 0.05 0.16 0.75 -0.75 4.39 4.60 3c0sA1 THR 16 HB 0.02 0.09 -0.11 -0.04 4.32 4.29 3c0sA1 THR 16 HG23 0.03 0.02 -0.09 -0.04 1.22 1.13 3c0sA1 THR 17 H 0.10 0.70 0.33 -0.55 8.28 8.86 3c0sA1 THR 17 HA 0.05 0.22 0.90 -0.75 4.39 4.81 3c0sA1 THR 17 HB 0.07 0.01 0.24 -0.04 4.32 4.60 3c0sA1 THR 17 HG23 0.21 0.03 -0.07 -0.04 1.22 1.35 3c0sA1 ASN 18 H 0.05 0.03 -0.31 -0.55 8.53 7.76 3c0sA1 ASN 18 HA 0.08 0.22 0.58 -0.75 4.76 4.88 3c0sA1 ASN 18 HB2 -0.00 -0.00 -0.10 -0.04 2.88 2.74 3c0sA1 ASN 18 HB3 0.04 0.04 -0.00 -0.04 2.79 2.83 3c0sA1 ASN 18 HD21 -0.34 -0.04 0.01 -0.04 7.03 6.62 3c0sA1 ASN 18 HD22 -0.03 0.06 -0.01 -0.04 7.74 7.72 3c0sA1 ARG 19 H 0.06 0.13 -0.20 -0.55 8.46 7.90 3c0sA1 ARG 19 HA 0.06 -0.02 0.49 -0.75 4.34 4.11 3c0sA1 ARG 19 HB2 0.05 0.07 0.01 -0.04 1.90 1.99 3c0sA1 ARG 19 HB3 0.04 0.06 0.03 -0.04 1.80 1.89 3c0sA1 ARG 19 HG2 0.03 -0.01 0.01 -0.04 1.67 1.66 3c0sA1 ARG 19 HG3 0.04 -0.06 -0.02 -0.04 1.67 1.58 3c0sA1 ARG 19 HD2 0.04 0.07 0.01 -0.04 3.22 3.29 3c0sA1 ARG 19 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 3c0sA1 THR 20 H 0.01 0.07 0.15 -0.55 8.28 7.96 3c0sA1 THR 20 HA -0.01 0.25 0.64 -0.75 4.39 4.51 3c0sA1 THR 20 HB -0.67 0.07 -0.09 -0.04 4.32 3.58 3c0sA1 THR 20 HG23 -0.16 -0.01 -0.03 -0.04 1.22 0.99 3c0sA1 LEU 21 H 0.11 0.32 0.16 -0.55 8.37 8.42 3c0sA1 LEU 21 HA 0.06 0.06 0.39 -0.75 4.35 4.11 3c0sA1 LEU 21 HB2 0.06 -0.01 0.01 -0.04 1.64 1.65 3c0sA1 LEU 21 HB3 0.07 0.11 0.10 -0.04 1.64 1.89 3c0sA1 LEU 21 HG 0.09 -0.03 -0.47 -0.04 1.64 1.19 3c0sA1 LEU 21 HD13 0.03 0.01 -0.28 -0.04 0.93 0.65 3c0sA1 LEU 21 HD23 0.04 0.04 -0.25 -0.04 0.89 0.68 3c0sA1 ARG 22 H -0.00 0.13 0.10 -0.55 8.46 8.14 3c0sA1 ARG 22 HA -0.01 0.14 0.61 -0.75 4.34 4.33 3c0sA1 ARG 22 HB2 -0.54 -0.02 0.08 -0.04 1.90 1.38 3c0sA1 ARG 22 HB3 -0.22 -0.02 0.11 -0.04 1.80 1.63 3c0sA1 ARG 22 HG2 -0.03 0.05 -0.03 -0.04 1.67 1.61 3c0sA1 ARG 22 HG3 -0.03 0.02 0.05 -0.04 1.67 1.67 3c0sA1 ARG 22 HD2 -0.08 0.00 0.02 -0.04 3.22 3.13 3c0sA1 ARG 22 HD3 -0.02 0.05 -0.00 -0.04 3.22 3.21 3c0sA1 LEU 23 H -0.10 0.17 0.16 -0.55 8.37 8.05 3c0sA1 LEU 23 HA -0.59 0.17 0.44 -0.75 4.35 3.62 3c0sA1 LEU 23 HB2 -0.44 0.07 0.11 -0.04 1.64 1.34 3c0sA1 LEU 23 HB3 -0.22 0.02 0.13 -0.04 1.64 1.53 3c0sA1 LEU 23 HG -0.09 0.03 -0.11 -0.04 1.64 1.43 3c0sA1 LEU 23 HD13 0.07 0.01 0.01 -0.04 0.93 0.98 3c0sA1 LEU 23 HD23 -0.02 -0.03 0.06 -0.04 0.89 0.87 3c0sA1 ALA 24 H -0.22 0.04 -0.18 -0.55 8.40 7.49 3c0sA1 ALA 24 HA -0.09 0.12 0.43 -0.75 4.34 4.04 3c0sA1 ALA 24 HB3 -0.22 0.01 0.02 -0.04 1.41 1.18 3c0sA1 HIS 25 H -0.20 0.43 -0.58 -0.55 8.41 7.51 3c0sA1 HIS 25 HA -0.06 0.18 0.76 -0.75 4.63 4.75 3c0sA1 HIS 25 HB2 -0.05 0.03 0.06 -0.04 3.26 3.26 3c0sA1 HIS 25 HB3 -0.04 -0.01 0.16 -0.04 3.20 3.26 3c0sA1 HIS 25 HD2 -0.04 0.22 -0.48 -0.04 6.97 6.63 3c0sA1 HIS 25 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.70 3c0sA1 LEU 26 H -0.14 0.43 -0.37 -0.55 8.37 7.75 3c0sA1 LEU 26 HA -0.14 0.07 0.33 -0.75 4.35 3.86 3c0sA1 LEU 26 HB2 -0.46 -0.03 0.14 -0.04 1.64 1.25 3c0sA1 LEU 26 HB3 -0.27 0.05 0.19 -0.04 1.64 1.58 3c0sA1 LEU 26 HG -0.25 0.01 -0.06 -0.04 1.64 1.31 3c0sA1 LEU 26 HD13 -0.71 -0.00 -0.17 -0.04 0.93 0.01 3c0sA1 LEU 26 HD23 -0.40 0.04 -0.10 -0.04 0.89 0.38 3c0sA1 THR 27 H -0.03 0.52 -0.01 -0.55 8.28 8.22 3c0sA1 THR 27 HA -0.05 0.23 0.73 -0.75 4.39 4.55 3c0sA1 THR 27 HB -0.02 -0.06 0.12 -0.04 4.32 4.31 3c0sA1 THR 27 HG23 -0.02 0.04 -0.08 -0.04 1.22 1.12 3c0sA1 GLU 28 H -0.03 0.22 0.16 -0.55 8.60 8.40 3c0sA1 GLU 28 HA 0.08 0.10 0.39 -0.75 4.29 4.10 3c0sA1 GLU 28 HB2 -0.02 0.04 0.19 -0.04 2.09 2.26 3c0sA1 GLU 28 HB3 -0.06 -0.02 0.07 -0.04 1.99 1.94 3c0sA1 GLU 28 HG2 0.13 -0.01 -0.09 -0.04 2.34 2.33 3c0sA1 GLU 28 HG3 -0.02 0.11 0.02 -0.04 2.34 2.41 3c0sA1 GLU 29 H -0.03 0.07 -0.16 -0.55 8.60 7.94 3c0sA1 GLU 29 HA -0.03 0.10 0.28 -0.75 4.29 3.90 3c0sA1 GLU 29 HB2 -0.02 -0.03 0.09 -0.04 2.09 2.09 3c0sA1 GLU 29 HB3 -0.02 0.06 0.02 -0.04 1.99 2.01 3c0sA1 GLU 29 HG2 -0.03 0.06 0.02 -0.04 2.34 2.35 3c0sA1 GLU 29 HG3 -0.04 -0.04 -0.00 -0.04 2.34 2.21 3c0sA1 ARG 30 H 0.00 0.06 -0.17 -0.55 8.46 7.80 3c0sA1 ARG 30 HA 0.02 0.06 0.40 -0.75 4.34 4.06 3c0sA1 ARG 30 HB2 0.00 -0.03 0.23 -0.04 1.90 2.06 3c0sA1 ARG 30 HB3 0.03 0.05 -0.05 -0.04 1.80 1.78 3c0sA1 ARG 30 HG2 -0.01 -0.06 0.05 -0.04 1.67 1.60 3c0sA1 ARG 30 HG3 -0.01 0.03 0.11 -0.04 1.67 1.76 3c0sA1 ARG 30 HD2 0.02 0.02 0.03 -0.04 3.22 3.25 3c0sA1 ARG 30 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.20 3c0sA1 VAL 31 H 0.05 0.62 -0.10 -0.55 8.24 8.26 3c0sA1 VAL 31 HA 0.11 0.05 0.52 -0.75 4.13 4.06 3c0sA1 VAL 31 HB 0.14 0.07 0.05 -0.04 2.12 2.34 3c0sA1 VAL 31 HG13 0.34 -0.00 -0.17 -0.04 0.97 1.10 3c0sA1 VAL 31 HG23 -0.03 0.00 -0.07 -0.04 0.95 0.81 3c0sA1 ARG 32 H 0.14 0.55 -0.15 -0.55 8.46 8.45 3c0sA1 ARG 32 HA 0.33 0.00 0.33 -0.75 4.34 4.26 3c0sA1 ARG 32 HB2 0.01 0.13 0.15 -0.04 1.90 2.15 3c0sA1 ARG 32 HB3 0.05 -0.02 -0.01 -0.04 1.80 1.77 3c0sA1 ARG 32 HG2 0.03 -0.02 0.01 -0.04 1.67 1.65 3c0sA1 ARG 32 HG3 -0.26 0.02 0.01 -0.04 1.67 1.40 3c0sA1 ARG 32 HD2 -0.20 -0.03 -0.09 -0.04 3.22 2.85 3c0sA1 ARG 32 HD3 -0.14 -0.00 -0.03 -0.04 3.22 3.02 3c0sA1 GLU 33 H 0.07 0.37 -0.27 -0.55 8.60 8.22 3c0sA1 GLU 33 HA 0.06 0.00 0.45 -0.75 4.29 4.04 3c0sA1 GLU 33 HB2 0.03 0.02 0.16 -0.04 2.09 2.25 3c0sA1 GLU 33 HB3 0.04 0.21 0.25 -0.04 1.99 2.45 3c0sA1 GLU 33 HG2 0.03 0.01 -0.14 -0.04 2.34 2.21 3c0sA1 GLU 33 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.29 3c0sA1 LYS 34 H 0.08 0.52 -0.02 -0.55 8.42 8.44 3c0sA1 LYS 34 HA 0.05 -0.05 0.40 -0.75 4.32 3.97 3c0sA1 LYS 34 HB2 0.10 0.08 0.16 -0.04 1.87 2.16 3c0sA1 LYS 34 HB3 0.07 0.04 -0.07 -0.04 1.79 1.78 3c0sA1 LYS 34 HG2 0.06 0.13 0.09 -0.04 1.46 1.70 3c0sA1 LYS 34 HG3 0.07 -0.06 -0.15 -0.04 1.46 1.27 3c0sA1 LYS 34 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.60 3c0sA1 LYS 34 HD3 0.04 -0.08 0.00 -0.04 1.68 1.61 3c0sA1 LYS 34 HE2 0.04 -0.07 0.01 -0.04 2.99 2.93 3c0sA1 LYS 34 HE3 0.05 0.15 0.05 -0.04 2.99 3.19 3c0sA1 ALA 35 H 0.13 0.77 0.05 -0.55 8.40 8.80 3c0sA1 ALA 35 HA 0.01 0.32 0.60 -0.75 4.34 4.51 3c0sA1 ALA 35 HB3 0.07 -0.03 0.14 -0.04 1.41 1.54 3c0sA1 ALA 36 H 0.11 0.64 -0.19 -0.55 8.40 8.42 3c0sA1 ALA 36 HA 0.08 -0.05 0.45 -0.75 4.34 4.06 3c0sA1 ALA 36 HB3 0.09 0.02 0.13 -0.04 1.41 1.62 3c0sA1 GLU 37 H 0.05 0.49 0.01 -0.55 8.60 8.60 3c0sA1 GLU 37 HA 0.03 -0.01 0.57 -0.75 4.29 4.13 3c0sA1 GLU 37 HB2 0.03 0.11 0.15 -0.04 2.09 2.35 3c0sA1 GLU 37 HB3 0.03 -0.06 0.08 -0.04 1.99 2.00 3c0sA1 GLU 37 HG2 0.03 -0.06 0.07 -0.04 2.34 2.34 3c0sA1 GLU 37 HG3 0.04 0.29 0.10 -0.04 2.34 2.72 3c0sA1 ASN 38 H 0.03 0.70 -0.05 -0.55 8.53 8.66 3c0sA1 ASN 38 HA 0.02 0.10 0.58 -0.75 4.76 4.72 3c0sA1 ASN 38 HB2 -0.00 0.26 0.30 -0.04 2.88 3.40 3c0sA1 ASN 38 HB3 0.01 -0.11 0.12 -0.04 2.79 2.78 3c0sA1 ASN 38 HD21 0.06 0.10 -0.12 -0.04 7.03 7.03 3c0sA1 ASN 38 HD22 0.02 0.58 0.12 -0.04 7.74 8.42 3c0sA1 LEU 39 H -0.01 0.77 0.07 -0.55 8.37 8.65 3c0sA1 LEU 39 HA 0.00 0.02 0.59 -0.75 4.35 4.21 3c0sA1 LEU 39 HB2 0.01 0.07 0.17 -0.04 1.64 1.85 3c0sA1 LEU 39 HB3 0.02 -0.07 0.05 -0.04 1.64 1.60 3c0sA1 LEU 39 HG -0.09 0.06 0.04 -0.04 1.64 1.61 3c0sA1 LEU 39 HD13 -0.27 -0.01 -0.13 -0.04 0.93 0.48 3c0sA1 LEU 39 HD23 -0.05 -0.02 -0.04 -0.04 0.89 0.73 3c0sA1 ARG 40 H 0.03 0.72 -0.04 -0.55 8.46 8.62 3c0sA1 ARG 40 HA 0.03 -0.03 0.39 -0.75 4.34 3.97 3c0sA1 ARG 40 HB2 0.03 -0.00 0.17 -0.04 1.90 2.05 3c0sA1 ARG 40 HB3 0.02 0.18 0.26 -0.04 1.80 2.21 3c0sA1 ARG 40 HG2 0.02 -0.05 -0.23 -0.04 1.67 1.37 3c0sA1 ARG 40 HG3 0.03 -0.05 0.04 -0.04 1.67 1.65 3c0sA1 ARG 40 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 3c0sA1 ARG 40 HD3 0.02 -0.04 0.02 -0.04 3.22 3.19 3c0sA1 ASP 41 H 0.01 0.52 -0.32 -0.55 8.40 8.06 3c0sA1 ASP 41 HA -0.02 -0.06 0.45 -0.75 4.63 4.25 3c0sA1 ASP 41 HB2 0.01 0.27 0.25 -0.04 2.71 3.19 3c0sA1 ASP 41 HB3 -0.01 -0.19 -0.06 -0.04 2.70 2.39 3c0sA1 LEU 42 H 0.01 0.87 0.04 -0.55 8.37 8.74 3c0sA1 LEU 42 HA -0.08 -0.05 0.47 -0.75 4.35 3.94 3c0sA1 LEU 42 HB2 0.04 0.02 0.15 -0.04 1.64 1.81 3c0sA1 LEU 42 HB3 0.02 0.13 0.20 -0.04 1.64 1.95 3c0sA1 LEU 42 HG 0.03 0.00 -0.16 -0.04 1.64 1.47 3c0sA1 LEU 42 HD13 0.11 -0.02 -0.00 -0.04 0.93 0.97 3c0sA1 LEU 42 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.86 3c0sA1 GLU 43 H 0.01 0.54 -0.30 -0.55 8.60 8.30 3c0sA1 GLU 43 HA 0.04 0.01 0.34 -0.75 4.29 3.93 3c0sA1 GLU 43 HB2 0.04 0.01 0.11 -0.04 2.09 2.21 3c0sA1 GLU 43 HB3 0.03 0.15 0.15 -0.04 1.99 2.28 3c0sA1 GLU 43 HG2 0.07 -0.04 -0.06 -0.04 2.34 2.28 3c0sA1 GLU 43 HG3 0.07 -0.01 0.07 -0.04 2.34 2.43 3c0sA1 ARG 44 H -0.01 0.42 -0.02 -0.55 8.46 8.29 3c0sA1 ARG 44 HA 0.04 0.02 0.32 -0.75 4.34 3.96 3c0sA1 ARG 44 HB2 -0.03 0.03 0.09 -0.04 1.90 1.95 3c0sA1 ARG 44 HB3 0.01 -0.07 -0.02 -0.04 1.80 1.67 3c0sA1 ARG 44 HG2 0.02 -0.04 0.02 -0.04 1.67 1.63 3c0sA1 ARG 44 HG3 0.01 0.24 0.06 -0.04 1.67 1.94 3c0sA1 ARG 44 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 3c0sA1 ARG 44 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.12 3c0sA1 ILE 45 H -0.11 0.66 -0.22 -0.55 8.25 8.02 3c0sA1 ILE 45 HA -0.09 -0.07 0.56 -0.75 4.18 3.83 3c0sA1 ILE 45 HB -0.50 0.18 0.07 -0.04 1.89 1.60 3c0sA1 ILE 45 HG12 -0.25 -0.10 -0.08 -0.04 1.49 1.01 3c0sA1 ILE 45 HG13 -0.18 -0.04 -0.05 -0.04 1.21 0.91 3c0sA1 ILE 45 HG23 -1.02 -0.01 -0.24 -0.04 0.93 -0.38 3c0sA1 ILE 45 HD13 -0.17 -0.02 -0.34 -0.04 0.88 0.30 3c0sA1 LEU 46 H -0.09 0.59 -0.06 -0.55 8.37 8.26 3c0sA1 LEU 46 HA -0.01 0.06 0.43 -0.75 4.35 4.08 3c0sA1 LEU 46 HB2 0.15 0.05 0.12 -0.04 1.64 1.91 3c0sA1 LEU 46 HB3 0.31 0.00 -0.03 -0.04 1.64 1.88 3c0sA1 LEU 46 HG -0.00 0.21 0.00 -0.04 1.64 1.81 3c0sA1 LEU 46 HD13 0.09 -0.03 -0.04 -0.04 0.93 0.91 3c0sA1 LEU 46 HD23 0.05 -0.01 -0.07 -0.04 0.89 0.81 3c0sA1 ARG 47 H 0.06 0.46 -0.25 -0.55 8.46 8.17 3c0sA1 ARG 47 HA -0.31 0.04 0.38 -0.75 4.34 3.69 3c0sA1 ARG 47 HB2 0.06 0.10 0.19 -0.04 1.90 2.21 3c0sA1 ARG 47 HB3 0.03 -0.06 0.02 -0.04 1.80 1.74 3c0sA1 ARG 47 HG2 0.27 -0.02 0.01 -0.04 1.67 1.89 3c0sA1 ARG 47 HG3 0.21 0.09 0.06 -0.04 1.67 1.98 3c0sA1 ARG 47 HD2 0.08 -0.01 -0.02 -0.04 3.22 3.23 3c0sA1 ARG 47 HD3 0.10 -0.04 -0.01 -0.04 3.22 3.24 3c0sA1 PHE 48 H 0.14 0.71 0.04 -0.55 8.34 8.67 3c0sA1 PHE 48 HA 0.08 -0.01 0.45 -0.75 4.62 4.38 3c0sA1 PHE 48 HB2 -0.01 -0.04 0.11 -0.04 3.15 3.17 3c0sA1 PHE 48 HB3 -0.03 0.07 0.18 -0.04 3.06 3.24 3c0sA1 PHE 48 HD2 0.01 0.07 -0.18 -0.04 7.28 7.14 3c0sA1 PHE 48 HE2 -0.19 0.02 -0.04 -0.04 7.38 7.13 3c0sA1 PHE 48 HZ -0.39 0.01 -0.01 -0.04 7.32 6.89 3c0sA1 ASN 49 H 0.14 0.67 -0.22 -0.55 8.53 8.57 3c0sA1 ASN 49 HA 0.39 -0.09 0.38 -0.75 4.76 4.69 3c0sA1 ASN 49 HB2 0.04 0.12 0.16 -0.04 2.88 3.15 3c0sA1 ASN 49 HB3 0.16 0.36 0.08 -0.04 2.79 3.35 3c0sA1 ASN 49 HD21 -0.31 -0.11 -0.11 -0.04 7.03 6.46 3c0sA1 ASN 49 HD22 -0.02 0.04 -0.23 -0.04 7.74 7.49 3c0sA1 ALA 50 H -0.26 0.45 -0.10 -0.55 8.40 7.94 3c0sA1 ALA 50 HA -0.19 0.12 0.49 -0.75 4.34 4.01 3c0sA1 ALA 50 HB3 -0.87 0.01 0.12 -0.04 1.41 0.63 3c0sA1 ASP 51 H -0.19 0.36 -0.29 -0.55 8.40 7.73 3c0sA1 ASP 51 HA -0.22 0.13 0.80 -0.75 4.63 4.59 3c0sA1 ASP 51 HB2 -0.22 0.09 0.12 -0.04 2.71 2.66 3c0sA1 ASP 51 HB3 -0.42 -0.09 0.08 -0.04 2.70 2.23 3c0sA1 HIS 52 H -0.12 0.29 -0.20 -0.55 8.41 7.83 3c0sA1 HIS 52 HA -0.21 0.18 1.01 -0.75 4.63 4.85 3c0sA1 HIS 52 HB2 -0.40 0.07 0.05 -0.04 3.26 2.93 3c0sA1 HIS 52 HB3 -0.14 -0.06 0.19 -0.04 3.20 3.14 3c0sA1 HIS 52 HD2 -1.08 0.19 0.03 -0.04 6.97 6.06 3c0sA1 HIS 52 HE1 -0.11 -0.07 -0.01 -0.04 7.75 7.52 3c0sA1 GLY 53 H -0.10 0.27 -0.05 -0.55 8.43 8.00 3c0sA1 GLY 53 HA2 -0.11 0.05 0.26 -0.51 4.01 3.69 3c0sA1 GLY 53 HA3 -0.22 0.04 0.20 -0.51 4.01 3.51 3c0sA1 PHE 54 H 0.13 0.39 0.07 -0.55 8.34 8.38 3c0sA1 PHE 54 HA 0.05 0.17 1.07 -0.75 4.62 5.16 3c0sA1 PHE 54 HB2 0.17 -0.11 0.16 -0.04 3.15 3.33 3c0sA1 PHE 54 HB3 0.11 0.05 0.08 -0.04 3.06 3.26 3c0sA1 PHE 54 HD2 0.21 0.00 -0.19 -0.04 7.28 7.25 3c0sA1 PHE 54 HE2 0.10 -0.05 -0.02 -0.04 7.38 7.37 3c0sA1 PHE 54 HZ -0.03 0.06 0.09 -0.04 7.32 7.41 3c0sA1 ALA 55 H 0.14 0.41 0.35 -0.55 8.40 8.76 3c0sA1 ALA 55 HA 0.09 0.20 0.59 -0.75 4.34 4.46 3c0sA1 ALA 55 HB3 0.05 0.01 0.07 -0.04 1.41 1.50 3c0sA1 LEU 56 H 0.13 0.34 0.11 -0.55 8.37 8.40 3c0sA1 LEU 56 HA 0.05 0.33 1.05 -0.75 4.35 5.02 3c0sA1 LEU 56 HB2 0.04 -0.03 -0.35 -0.04 1.64 1.26 3c0sA1 LEU 56 HB3 -0.02 -0.06 -0.23 -0.04 1.64 1.28 3c0sA1 LEU 56 HG 0.00 0.08 -0.11 -0.04 1.64 1.57 3c0sA1 LEU 56 HD13 0.02 0.01 -0.36 -0.04 0.93 0.55 3c0sA1 LEU 56 HD23 -0.02 -0.00 -0.29 -0.04 0.89 0.53 3c0sA1 PHE 57 H 0.04 0.68 0.29 -0.55 8.34 8.80 3c0sA1 PHE 57 HA -0.34 0.23 0.69 -0.75 4.62 4.45 3c0sA1 PHE 57 HB2 -0.22 0.08 -0.18 -0.04 3.15 2.80 3c0sA1 PHE 57 HB3 -0.11 -0.03 -0.05 -0.04 3.06 2.83 3c0sA1 PHE 57 HD2 -0.46 0.07 -0.11 -0.04 7.28 6.74 3c0sA1 PHE 57 HE2 -0.12 -0.05 -0.28 -0.04 7.38 6.88 3c0sA1 PHE 57 HZ -0.07 -0.00 -0.42 -0.04 7.32 6.79 3c0sA1 ARG 58 H -0.76 0.35 0.19 -0.55 8.46 7.69 3c0sA1 ARG 58 HA -0.34 0.20 0.89 -0.75 4.34 4.34 3c0sA1 ARG 58 HB2 -0.28 0.07 -0.09 -0.04 1.90 1.55 3c0sA1 ARG 58 HB3 -0.44 -0.27 0.13 -0.04 1.80 1.17 3c0sA1 ARG 58 HG2 -0.25 0.12 -0.43 -0.04 1.67 1.07 3c0sA1 ARG 58 HG3 -0.16 0.03 -0.62 -0.04 1.67 0.88 3c0sA1 ARG 58 HD2 -0.16 -0.16 -0.13 -0.04 3.22 2.72 3c0sA1 ARG 58 HD3 -0.05 0.15 -0.13 -0.04 3.22 3.16 3c0sA1 ILE 59 H -0.29 0.73 0.23 -0.55 8.25 8.37 3c0sA1 ILE 59 HA -0.19 -0.05 0.43 -0.75 4.18 3.61 3c0sA1 ILE 59 HB -0.13 0.11 0.16 -0.04 1.89 1.99 3c0sA1 ILE 59 HG12 0.16 -0.03 -0.02 -0.04 1.49 1.55 3c0sA1 ILE 59 HG13 0.06 -0.01 -0.08 -0.04 1.21 1.14 3c0sA1 ILE 59 HG23 -0.04 0.02 -0.05 -0.04 0.93 0.82 3c0sA1 ILE 59 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.81 3c0sA1 GLY 60 H -0.11 0.07 0.23 -0.55 8.43 8.08 3c0sA1 GLY 60 HA2 -0.16 0.08 0.45 -0.51 4.01 3.87 3c0sA1 GLY 60 HA3 -0.11 -0.05 0.25 -0.51 4.01 3.59 3c0sA1 GLN 61 H -0.20 0.14 0.14 -0.55 8.47 8.00 3c0sA1 GLN 61 HA -0.07 0.18 0.39 -0.75 4.36 4.11 3c0sA1 GLN 61 HB2 -0.31 -0.07 0.13 -0.04 2.15 1.86 3c0sA1 GLN 61 HB3 -0.05 -0.05 -0.00 -0.04 2.02 1.88 3c0sA1 GLN 61 HG2 -0.09 0.15 0.07 -0.04 2.40 2.48 3c0sA1 GLN 61 HG3 -0.03 -0.19 0.10 -0.04 2.39 2.23 3c0sA1 GLN 61 HE21 -0.10 0.07 -0.01 -0.04 6.97 6.89 3c0sA1 GLN 61 HE22 0.06 -0.11 0.04 -0.04 7.69 7.63 3c0sA1 HIS 62 H -0.31 0.04 -0.27 -0.55 8.41 7.33 3c0sA1 HIS 62 HA -0.08 -0.01 0.31 -0.75 4.63 4.09 3c0sA1 HIS 62 HB2 -0.02 0.03 -0.19 -0.04 3.26 3.03 3c0sA1 HIS 62 HB3 -0.03 0.08 -0.03 -0.04 3.20 3.17 3c0sA1 HIS 62 HD2 -0.15 -0.04 -0.13 -0.04 6.97 6.61 3c0sA1 HIS 62 HE1 -0.03 -0.00 -0.02 -0.04 7.75 7.65 3c0sA1 LEU 63 H -0.00 0.40 -0.55 -0.55 8.37 7.67 3c0sA1 LEU 63 HA 0.00 0.16 0.35 -0.75 4.35 4.10 3c0sA1 LEU 63 HB2 -0.04 0.09 0.08 -0.04 1.64 1.73 3c0sA1 LEU 63 HB3 -0.06 -0.10 0.01 -0.04 1.64 1.46 3c0sA1 LEU 63 HG -0.08 -0.01 -0.27 -0.04 1.64 1.24 3c0sA1 LEU 63 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.83 3c0sA1 LEU 63 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.68 3c0sA1 ILE 64 H -0.06 0.13 -0.26 -0.55 8.25 7.50 3c0sA1 ILE 64 HA -0.10 0.16 0.73 -0.75 4.18 4.22 3c0sA1 ILE 64 HB -0.65 -0.07 0.13 -0.04 1.89 1.26 3c0sA1 ILE 64 HG12 -0.27 -0.00 -0.09 -0.04 1.49 1.09 3c0sA1 ILE 64 HG13 -0.42 -0.04 -0.05 -0.04 1.21 0.66 3c0sA1 ILE 64 HG23 -0.31 -0.02 -0.09 -0.04 0.93 0.47 3c0sA1 ILE 64 HD13 -0.49 0.04 -0.08 -0.04 0.88 0.31 3c0sA1 PRO 65 HA -0.01 -0.07 0.26 -0.51 4.44 4.12 3c0sA1 PRO 65 HB2 0.23 -0.08 0.03 -0.04 2.28 2.42 3c0sA1 PRO 65 HB3 0.09 -0.09 0.09 -0.04 2.02 2.07 3c0sA1 PRO 65 HG2 0.10 -0.12 -0.01 -0.04 2.03 1.96 3c0sA1 PRO 65 HG3 0.07 0.48 0.07 -0.04 2.03 2.60 3c0sA1 PRO 65 HD2 0.13 -0.04 0.11 -0.04 3.68 3.84 3c0sA1 PRO 65 HD3 0.03 0.51 -0.05 -0.04 3.65 4.10 3c0sA1 PHE 66 H -0.20 0.12 0.18 -0.55 8.34 7.89 3c0sA1 PHE 66 HA -0.07 -0.04 0.36 -0.75 4.62 4.12 3c0sA1 PHE 66 HB2 0.09 0.30 0.08 -0.04 3.15 3.58 3c0sA1 PHE 66 HB3 -0.01 -0.10 0.21 -0.04 3.06 3.13 3c0sA1 PHE 66 HD2 -0.28 -0.02 -0.19 -0.04 7.28 6.75 3c0sA1 PHE 66 HE2 -0.15 0.07 -0.01 -0.04 7.38 7.25 3c0sA1 PHE 66 HZ -0.12 -0.06 0.01 -0.04 7.32 7.11 3c0sA1 ALA 67 H -0.57 0.47 -0.19 -0.55 8.40 7.56 3c0sA1 ALA 67 HA -1.44 0.05 0.37 -0.75 4.34 2.57 3c0sA1 ALA 67 HB3 -1.84 0.01 0.04 -0.04 1.41 -0.42 3c0sA1 SER 68 H -0.37 0.01 -0.32 -0.55 8.46 7.23 3c0sA1 SER 68 HA -0.03 0.22 0.67 -0.75 4.49 4.60 3c0sA1 SER 68 HB2 0.03 -0.05 -0.15 -0.04 3.95 3.74 3c0sA1 SER 68 HB3 -0.02 0.05 -0.12 -0.04 3.93 3.80 3c0sA1 HIS 69 H 0.14 0.50 -0.32 -0.55 8.41 8.18 3c0sA1 HIS 69 HA 0.07 0.11 0.38 -0.75 4.63 4.44 3c0sA1 HIS 69 HB2 0.18 -0.10 0.06 -0.04 3.26 3.37 3c0sA1 HIS 69 HB3 0.28 0.19 0.17 -0.04 3.20 3.80 3c0sA1 HIS 69 HD2 0.23 -0.01 0.02 -0.04 6.97 7.16 3c0sA1 HIS 69 HE1 0.03 0.04 -0.00 -0.04 7.75 7.77 3c0sA1 PRO 70 HA 0.08 0.16 0.47 -0.51 4.44 4.64 3c0sA1 PRO 70 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 3c0sA1 PRO 70 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 3c0sA1 PRO 70 HG2 -0.23 -0.02 0.06 -0.04 2.03 1.80 3c0sA1 PRO 70 HG3 -0.16 0.03 0.08 -0.04 2.03 1.94 3c0sA1 PRO 70 HD2 -0.87 0.02 0.24 -0.04 3.68 3.03 3c0sA1 PRO 70 HD3 -0.16 0.22 0.21 -0.04 3.65 3.88 3c0sA1 LEU 71 H 0.74 -0.01 -0.36 -0.55 8.37 8.20 3c0sA1 LEU 71 HA 0.11 0.22 0.76 -0.75 4.35 4.69 3c0sA1 LEU 71 HB2 0.10 -0.05 0.01 -0.04 1.64 1.66 3c0sA1 LEU 71 HB3 0.02 0.04 0.12 -0.04 1.64 1.77 3c0sA1 LEU 71 HG 0.26 -0.06 -0.07 -0.04 1.64 1.73 3c0sA1 LEU 71 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 3c0sA1 LEU 71 HD23 0.06 0.03 -0.12 -0.04 0.89 0.82 3c0sA1 PHE 72 H 0.31 0.48 -0.29 -0.55 8.34 8.29 3c0sA1 PHE 72 HA -0.03 0.03 0.45 -0.75 4.62 4.31 3c0sA1 PHE 72 HB2 0.05 0.16 0.14 -0.04 3.15 3.46 3c0sA1 PHE 72 HB3 0.06 0.02 0.11 -0.04 3.06 3.20 3c0sA1 PHE 72 HD2 -0.02 0.14 -0.09 -0.04 7.28 7.26 3c0sA1 PHE 72 HE2 -0.33 0.01 -0.19 -0.04 7.38 6.82 3c0sA1 PHE 72 HZ -0.34 -0.03 -0.13 -0.04 7.32 6.77 3c0sA1 PRO 73 HA -0.07 0.11 0.37 -0.51 4.44 4.33 3c0sA1 PRO 73 HB2 -0.09 -0.06 -0.09 -0.04 2.28 2.00 3c0sA1 PRO 73 HB3 -0.06 -0.13 0.09 -0.04 2.02 1.89 3c0sA1 PRO 73 HG2 -0.20 -0.01 -0.29 -0.04 2.03 1.48 3c0sA1 PRO 73 HG3 -0.16 0.20 0.11 -0.04 2.03 2.14 3c0sA1 PRO 73 HD2 -1.19 0.03 0.09 -0.04 3.68 2.57 3c0sA1 PRO 73 HD3 -0.34 0.16 0.26 -0.04 3.65 3.69 3c0sA1 TYR 74 H -0.67 0.16 -0.26 -0.55 8.29 6.97 3c0sA1 TYR 74 HA 0.04 0.14 0.21 -0.75 4.56 4.19 3c0sA1 TYR 74 HB2 0.04 -0.11 0.12 -0.04 3.06 3.07 3c0sA1 TYR 74 HB3 -0.03 0.12 0.05 -0.04 2.98 3.08 3c0sA1 TYR 74 HD2 -0.05 0.05 -0.37 -0.04 7.15 6.73 3c0sA1 TYR 74 HE2 0.01 0.02 -0.08 -0.04 6.85 6.77 3c0sA1 ASP 75 H 0.26 0.18 0.07 -0.55 8.40 8.35 3c0sA1 ASP 75 HA 0.07 0.14 0.67 -0.75 4.63 4.77 3c0sA1 ASP 75 HB2 0.05 0.10 0.12 -0.04 2.71 2.93 3c0sA1 ASP 75 HB3 0.08 0.01 0.19 -0.04 2.70 2.93 3c0sA1 TRP 76 H 0.12 0.32 0.13 -0.55 7.97 7.99 3c0sA1 TRP 76 HA 0.29 0.10 0.41 -0.75 4.62 4.67 3c0sA1 TRP 76 HB2 0.28 0.03 0.03 -0.04 3.23 3.53 3c0sA1 TRP 76 HB3 -0.12 0.07 0.01 -0.04 3.23 3.15 3c0sA1 TRP 76 HD1 -0.41 0.14 0.12 -0.04 7.22 7.03 3c0sA1 TRP 76 HE1 -0.10 0.09 -0.00 -0.04 10.20 10.15 3c0sA1 TRP 76 HE3 0.28 -0.05 -0.33 -0.04 7.59 7.44 3c0sA1 TRP 76 HZ2 0.18 0.03 0.01 -0.04 7.44 7.62 3c0sA1 TRP 76 HZ3 0.11 0.04 -0.14 -0.04 7.13 7.10 3c0sA1 TRP 76 HH2 0.07 0.03 -0.17 -0.04 7.19 7.07 3c0sA1 GLU 77 H -0.88 0.09 -0.07 -0.55 8.60 7.19 3c0sA1 GLU 77 HA -0.45 0.14 0.25 -0.75 4.29 3.47 3c0sA1 GLU 77 HB2 -1.35 0.07 0.03 -0.04 2.09 0.81 3c0sA1 GLU 77 HB3 -0.61 -0.04 0.08 -0.04 1.99 1.38 3c0sA1 GLU 77 HG2 -0.20 -0.01 -0.28 -0.04 2.34 1.80 3c0sA1 GLU 77 HG3 -0.23 0.03 -0.03 -0.04 2.34 2.06 3c0sA1 GLY 78 H -0.15 0.06 -0.15 -0.55 8.43 7.65 3c0sA1 GLY 78 HA2 -0.05 0.08 0.54 -0.51 4.01 4.08 3c0sA1 GLY 78 HA3 -0.04 0.04 0.25 -0.51 4.01 3.75 3c0sA1 ALA 79 H 0.01 0.29 -0.41 -0.55 8.40 7.74 3c0sA1 ALA 79 HA -0.13 0.04 0.45 -0.75 4.34 3.95 3c0sA1 ALA 79 HB3 -0.34 0.03 0.07 -0.04 1.41 1.13 3c0sA1 TYR 80 H 0.10 0.34 -0.21 -0.55 8.29 7.98 3c0sA1 TYR 80 HA 0.14 0.16 0.74 -0.75 4.56 4.85 3c0sA1 TYR 80 HB2 0.38 0.11 0.01 -0.04 3.06 3.51 3c0sA1 TYR 80 HB3 0.22 -0.06 0.05 -0.04 2.98 3.15 3c0sA1 TYR 80 HD2 0.37 0.02 -0.03 -0.04 7.15 7.47 3c0sA1 TYR 80 HE2 0.35 -0.02 -0.06 -0.04 6.85 7.08 3c0sA1 GLU 81 H 0.09 0.35 -0.04 -0.55 8.60 8.45 3c0sA1 GLU 81 HA 0.13 0.05 0.22 -0.75 4.29 3.94 3c0sA1 GLU 81 HB2 0.03 0.01 0.03 -0.04 2.09 2.12 3c0sA1 GLU 81 HB3 0.01 0.02 0.11 -0.04 1.99 2.09 3c0sA1 GLU 81 HG2 0.01 0.11 0.19 -0.04 2.34 2.61 3c0sA1 GLU 81 HG3 0.02 -0.09 0.06 -0.04 2.34 2.30 3c0sA1 GLU 82 H 0.07 0.14 -0.21 -0.55 8.60 8.05 3c0sA1 GLU 82 HA 0.05 0.08 0.34 -0.75 4.29 4.01 3c0sA1 GLU 82 HB2 0.04 0.01 0.08 -0.04 2.09 2.18 3c0sA1 GLU 82 HB3 0.06 -0.00 0.02 -0.04 1.99 2.03 3c0sA1 GLU 82 HG2 0.04 0.00 -0.15 -0.04 2.34 2.20 3c0sA1 GLU 82 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 3c0sA1 GLU 83 H 0.13 0.14 -0.14 -0.55 8.60 8.18 3c0sA1 GLU 83 HA 0.08 0.04 0.50 -0.75 4.29 4.16 3c0sA1 GLU 83 HB2 0.13 -0.01 0.11 -0.04 2.09 2.28 3c0sA1 GLU 83 HB3 0.22 0.07 0.14 -0.04 1.99 2.38 3c0sA1 GLU 83 HG2 0.10 0.01 -0.11 -0.04 2.34 2.30 3c0sA1 GLU 83 HG3 0.09 -0.02 0.04 -0.04 2.34 2.42 3c0sA1 LEU 84 H 0.16 0.65 -0.08 -0.55 8.37 8.55 3c0sA1 LEU 84 HA 0.08 -0.03 0.46 -0.75 4.35 4.11 3c0sA1 LEU 84 HB2 0.14 0.13 -0.02 -0.04 1.64 1.86 3c0sA1 LEU 84 HB3 0.10 0.01 -0.26 -0.04 1.64 1.46 3c0sA1 LEU 84 HG 0.21 0.00 -0.01 -0.04 1.64 1.81 3c0sA1 LEU 84 HD13 0.33 -0.02 -0.14 -0.04 0.93 1.06 3c0sA1 LEU 84 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.86 3c0sA1 ALA 85 H 0.07 0.52 -0.05 -0.55 8.40 8.39 3c0sA1 ALA 85 HA 0.04 0.18 0.59 -0.75 4.34 4.40 3c0sA1 ALA 85 HB3 0.04 0.01 0.15 -0.04 1.41 1.56 3c0sA1 ARG 86 H 0.05 0.34 -0.29 -0.55 8.46 8.01 3c0sA1 ARG 86 HA 0.01 0.03 0.35 -0.75 4.34 3.97 3c0sA1 ARG 86 HB2 0.03 0.03 0.14 -0.04 1.90 2.06 3c0sA1 ARG 86 HB3 0.04 0.12 0.22 -0.04 1.80 2.14 3c0sA1 ARG 86 HG2 0.01 -0.01 -0.11 -0.04 1.67 1.52 3c0sA1 ARG 86 HG3 0.01 -0.03 0.05 -0.04 1.67 1.66 3c0sA1 ARG 86 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.16 3c0sA1 ARG 86 HD3 0.03 -0.02 0.01 -0.04 3.22 3.20 3c0sA1 LEU 87 H 0.04 0.61 0.08 -0.55 8.37 8.56 3c0sA1 LEU 87 HA 0.02 -0.01 0.54 -0.75 4.35 4.14 3c0sA1 LEU 87 HB2 0.05 0.08 0.16 -0.04 1.64 1.88 3c0sA1 LEU 87 HB3 0.04 -0.03 0.02 -0.04 1.64 1.63 3c0sA1 LEU 87 HG 0.05 0.15 0.08 -0.04 1.64 1.88 3c0sA1 LEU 87 HD13 0.04 -0.02 -0.04 -0.04 0.93 0.87 3c0sA1 LEU 87 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.87 3c0sA1 GLY 88 H 0.03 0.73 -0.16 -0.55 8.43 8.49 3c0sA1 GLY 88 HA2 0.03 -0.06 0.49 -0.51 4.01 3.96 3c0sA1 GLY 88 HA3 0.03 0.28 0.40 -0.51 4.01 4.21 3c0sA1 ALA 89 H -0.00 0.35 -0.33 -0.55 8.40 7.87 3c0sA1 ALA 89 HA -0.02 0.05 0.43 -0.75 4.34 4.04 3c0sA1 ALA 89 HB3 -0.02 0.00 0.12 -0.04 1.41 1.47 3c0sA1 LEU 90 H -0.06 0.46 -0.04 -0.55 8.37 8.19 3c0sA1 LEU 90 HA -0.32 -0.00 0.52 -0.75 4.35 3.79 3c0sA1 LEU 90 HB2 -0.09 0.03 0.17 -0.04 1.64 1.71 3c0sA1 LEU 90 HB3 -0.04 0.12 0.15 -0.04 1.64 1.83 3c0sA1 LEU 90 HG -0.41 0.01 -0.15 -0.04 1.64 1.05 3c0sA1 LEU 90 HD13 -0.40 -0.01 0.01 -0.04 0.93 0.49 3c0sA1 LEU 90 HD23 0.13 -0.01 -0.00 -0.04 0.89 0.96 3c0sA1 ALA 91 H -0.01 0.56 -0.12 -0.55 8.40 8.28 3c0sA1 ALA 91 HA 0.16 -0.02 0.41 -0.75 4.34 4.14 3c0sA1 ALA 91 HB3 0.07 0.02 0.03 -0.04 1.41 1.49 3c0sA1 ARG 92 H -0.00 0.58 -0.09 -0.55 8.46 8.39 3c0sA1 ARG 92 HA 0.03 0.09 0.61 -0.75 4.34 4.32 3c0sA1 ARG 92 HB2 -0.01 0.06 0.18 -0.04 1.90 2.09 3c0sA1 ARG 92 HB3 0.00 -0.08 0.04 -0.04 1.80 1.72 3c0sA1 ARG 92 HG2 0.03 -0.04 0.09 -0.04 1.67 1.71 3c0sA1 ARG 92 HG3 0.02 0.14 0.10 -0.04 1.67 1.88 3c0sA1 ARG 92 HD2 0.02 -0.09 0.06 -0.04 3.22 3.17 3c0sA1 ARG 92 HD3 0.03 0.12 0.11 -0.04 3.22 3.44 3c0sA1 ALA 93 H -0.11 0.59 -0.14 -0.55 8.40 8.20 3c0sA1 ALA 93 HA -0.05 -0.02 0.48 -0.75 4.34 3.99 3c0sA1 ALA 93 HB3 -0.24 -0.02 0.13 -0.04 1.41 1.23 3c0sA1 PHE 94 H -0.16 0.64 -0.03 -0.55 8.34 8.24 3c0sA1 PHE 94 HA 0.01 0.07 0.80 -0.75 4.62 4.75 3c0sA1 PHE 94 HB2 0.02 0.04 0.10 -0.04 3.15 3.27 3c0sA1 PHE 94 HB3 0.02 -0.01 0.13 -0.04 3.06 3.16 3c0sA1 PHE 94 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 3c0sA1 PHE 94 HE2 0.01 -0.07 -0.12 -0.04 7.38 7.16 3c0sA1 PHE 94 HZ 0.01 -0.08 -0.04 -0.04 7.32 7.18 3c0sA1 GLY 95 H 0.09 0.37 -0.60 -0.55 8.43 7.75 3c0sA1 GLY 95 HA2 0.06 0.02 0.31 -0.51 4.01 3.89 3c0sA1 GLY 95 HA3 0.08 -0.02 0.55 -0.51 4.01 4.11 3c0sA1 GLN 96 H 0.13 0.69 0.03 -0.55 8.47 8.78 3c0sA1 GLN 96 HA 0.08 0.32 0.60 -0.75 4.36 4.61 3c0sA1 GLN 96 HB2 0.15 -0.11 0.07 -0.04 2.15 2.23 3c0sA1 GLN 96 HB3 0.10 -0.07 -0.04 -0.04 2.02 1.97 3c0sA1 GLN 96 HG2 0.10 0.04 -0.10 -0.04 2.40 2.39 3c0sA1 GLN 96 HG3 0.13 0.07 -0.25 -0.04 2.39 2.31 3c0sA1 GLN 96 HE21 -0.18 0.16 0.10 -0.04 6.97 7.00 3c0sA1 GLN 96 HE22 -0.01 0.11 -0.09 -0.04 7.69 7.66 3c0sA1 ARG 97 H 0.06 0.75 0.41 -0.55 8.46 9.13 3c0sA1 ARG 97 HA 0.05 0.09 0.77 -0.75 4.34 4.49 3c0sA1 ARG 97 HB2 0.03 0.06 -0.01 -0.04 1.90 1.94 3c0sA1 ARG 97 HB3 0.02 -0.07 0.05 -0.04 1.80 1.76 3c0sA1 ARG 97 HG2 0.03 -0.01 -0.22 -0.04 1.67 1.42 3c0sA1 ARG 97 HG3 0.04 -0.05 -0.11 -0.04 1.67 1.52 3c0sA1 ARG 97 HD2 -0.01 -0.04 -0.05 -0.04 3.22 3.08 3c0sA1 ARG 97 HD3 -0.02 -0.07 -0.12 -0.04 3.22 2.97 3c0sA1 LEU 98 H 0.03 0.17 0.08 -0.55 8.37 8.10 3c0sA1 LEU 98 HA 0.02 0.31 0.86 -0.75 4.35 4.78 3c0sA1 LEU 98 HB2 -0.00 -0.03 0.03 -0.04 1.64 1.59 3c0sA1 LEU 98 HB3 0.00 -0.02 0.03 -0.04 1.64 1.61 3c0sA1 LEU 98 HG 0.05 0.04 -0.21 -0.04 1.64 1.48 3c0sA1 LEU 98 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 3c0sA1 LEU 98 HD23 0.12 0.01 -0.18 -0.04 0.89 0.80 3c0sA1 SER 99 H -0.09 0.36 0.33 -0.55 8.46 8.52 3c0sA1 SER 99 HA -0.06 0.30 0.86 -0.75 4.49 4.83 3c0sA1 SER 99 HB2 -0.02 0.10 0.03 -0.04 3.95 4.02 3c0sA1 SER 99 HB3 -0.01 0.06 -0.37 -0.04 3.93 3.57 3c0sA1 HIS 101 HA -0.04 0.16 0.37 -0.75 4.63 4.37 3c0sA1 HIS 101 HB2 -0.04 -0.03 -0.00 -0.04 3.26 3.16 3c0sA1 HIS 101 HB3 -0.05 -0.12 0.08 -0.04 3.20 3.07 3c0sA1 HIS 101 HD2 0.18 -0.00 -0.13 -0.04 6.97 6.97 3c0sA1 HIS 101 HE1 -0.08 -0.13 -0.10 -0.04 7.75 7.39 3c0sA1 PRO 102 HA 0.04 -0.08 0.53 -0.51 4.44 4.42 3c0sA1 PRO 102 HB2 0.06 0.07 0.05 -0.04 2.28 2.41 3c0sA1 PRO 102 HB3 0.04 -0.10 0.08 -0.04 2.02 2.00 3c0sA1 PRO 102 HG2 -0.01 0.03 0.02 -0.04 2.03 2.02 3c0sA1 PRO 102 HG3 -0.03 0.00 0.04 -0.04 2.03 2.00 3c0sA1 PRO 102 HD2 -0.07 0.38 0.21 -0.04 3.68 4.16 3c0sA1 PRO 102 HD3 -0.06 0.10 0.17 -0.04 3.65 3.83 3c0sA1 GLY 103 H 0.06 -0.01 0.18 -0.55 8.43 8.11 3c0sA1 GLY 103 HA2 0.05 0.17 0.28 -0.51 4.01 4.00 3c0sA1 GLY 103 HA3 0.07 -0.10 0.40 -0.51 4.01 3.88 3c0sA1 GLN 104 H -0.05 0.13 0.15 -0.55 8.47 8.15 3c0sA1 GLN 104 HA 0.00 0.19 0.33 -0.75 4.36 4.13 3c0sA1 GLN 104 HB2 -0.28 -0.01 0.10 -0.04 2.15 1.91 3c0sA1 GLN 104 HB3 -0.12 0.03 0.10 -0.04 2.02 1.98 3c0sA1 GLN 104 HG2 -0.22 -0.04 0.10 -0.04 2.40 2.20 3c0sA1 GLN 104 HG3 -1.17 0.01 -0.15 -0.04 2.39 1.04 3c0sA1 GLN 104 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 3c0sA1 GLN 104 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 3c0sA1 TYR 105 H 0.08 -0.04 -0.52 -0.55 8.29 7.26 3c0sA1 TYR 105 HA 0.08 0.19 0.75 -0.75 4.56 4.83 3c0sA1 TYR 105 HB2 0.04 -0.02 -0.00 -0.04 3.06 3.04 3c0sA1 TYR 105 HB3 0.05 0.00 0.09 -0.04 2.98 3.09 3c0sA1 TYR 105 HD2 0.04 -0.00 -0.03 -0.04 7.15 7.12 3c0sA1 TYR 105 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 3c0sA1 VAL 106 H 0.12 0.40 -0.32 -0.55 8.24 7.89 3c0sA1 VAL 106 HA 0.10 0.02 0.65 -0.75 4.13 4.14 3c0sA1 VAL 106 HB 0.10 0.27 0.08 -0.04 2.12 2.53 3c0sA1 VAL 106 HG13 0.06 0.01 -0.09 -0.04 0.97 0.91 3c0sA1 VAL 106 HG23 0.08 -0.06 -0.04 -0.04 0.95 0.89 3c0sA1 ASN 107 H 0.11 0.18 -0.05 -0.55 8.53 8.23 3c0sA1 ASN 107 HA 0.20 0.28 0.69 -0.75 4.76 5.18 3c0sA1 ASN 107 HB2 0.21 -0.02 0.05 -0.04 2.88 3.07 3c0sA1 ASN 107 HB3 0.32 -0.10 0.03 -0.04 2.79 2.99 3c0sA1 ASN 107 HD21 0.10 0.02 -0.07 -0.04 7.03 7.04 3c0sA1 ASN 107 HD22 0.20 0.05 -0.02 -0.04 7.74 7.93 3c0sA1 PRO 108 HA -0.03 0.05 0.39 -0.51 4.44 4.35 3c0sA1 PRO 108 HB2 -0.44 0.13 -0.10 -0.04 2.28 1.83 3c0sA1 PRO 108 HB3 -0.20 0.06 -0.01 -0.04 2.02 1.83 3c0sA1 PRO 108 HG2 -0.51 0.12 -0.06 -0.04 2.03 1.55 3c0sA1 PRO 108 HG3 -0.14 0.03 -0.08 -0.04 2.03 1.80 3c0sA1 PRO 108 HD2 0.27 0.17 0.03 -0.04 3.68 4.11 3c0sA1 PRO 108 HD3 0.08 0.12 -0.25 -0.04 3.65 3.57 3c0sA1 GLY 109 H 0.27 0.05 -0.47 -0.55 8.43 7.73 3c0sA1 GLY 109 HA2 0.10 0.13 0.42 -0.51 4.01 4.15 3c0sA1 GLY 109 HA3 0.28 0.09 0.25 -0.51 4.01 4.13 3c0sA1 SER 110 H 0.00 0.36 -0.31 -0.55 8.46 7.97 3c0sA1 SER 110 HA -1.14 0.02 0.40 -0.75 4.49 3.02 3c0sA1 SER 110 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.98 3c0sA1 SER 110 HB3 -0.05 0.13 0.02 -0.04 3.93 3.99 3c0sA1 PRO 111 HA -0.10 0.28 0.77 -0.51 4.44 4.88 3c0sA1 PRO 111 HB2 -0.05 -0.01 0.06 -0.04 2.28 2.23 3c0sA1 PRO 111 HB3 -0.09 0.08 0.08 -0.04 2.02 2.05 3c0sA1 PRO 111 HG2 -0.08 -0.03 -0.01 -0.04 2.03 1.87 3c0sA1 PRO 111 HG3 -0.08 0.05 0.07 -0.04 2.03 2.03 3c0sA1 PRO 111 HD2 -0.47 -0.03 0.22 -0.04 3.68 3.36 3c0sA1 PRO 111 HD3 -0.83 0.18 0.18 -0.04 3.65 3.13 3c0sA1 ASP 112 H -0.12 0.07 -0.13 -0.55 8.40 7.67 3c0sA1 ASP 112 HA -0.02 0.19 0.60 -0.75 4.63 4.65 3c0sA1 ASP 112 HB2 -0.01 -0.02 0.17 -0.04 2.71 2.81 3c0sA1 ASP 112 HB3 0.00 -0.09 0.08 -0.04 2.70 2.65 3c0sA1 PRO 113 HA -0.02 0.15 0.19 -0.51 4.44 4.25 3c0sA1 PRO 113 HB2 -0.01 -0.00 0.05 -0.04 2.28 2.28 3c0sA1 PRO 113 HB3 -0.01 0.08 0.11 -0.04 2.02 2.16 3c0sA1 PRO 113 HG2 -0.01 0.02 0.11 -0.04 2.03 2.12 3c0sA1 PRO 113 HG3 -0.01 0.18 0.14 -0.04 2.03 2.30 3c0sA1 PRO 113 HD2 -0.01 0.01 0.20 -0.04 3.68 3.84 3c0sA1 PRO 113 HD3 -0.02 0.24 0.40 -0.04 3.65 4.23 3c0sA1 GLU 114 H -0.00 0.07 -0.36 -0.55 8.60 7.76 3c0sA1 GLU 114 HA -0.00 0.11 0.40 -0.75 4.29 4.05 3c0sA1 GLU 114 HB2 0.00 0.05 -0.06 -0.04 2.09 2.04 3c0sA1 GLU 114 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 3c0sA1 GLU 114 HG2 0.01 -0.33 -0.04 -0.04 2.34 1.94 3c0sA1 GLU 114 HG3 0.01 0.07 -0.02 -0.04 2.34 2.36 3c0sA1 VAL 115 H 0.01 0.09 -0.10 -0.55 8.24 7.70 3c0sA1 VAL 115 HA 0.04 0.05 0.57 -0.75 4.13 4.03 3c0sA1 VAL 115 HB 0.02 0.10 0.14 -0.04 2.12 2.34 3c0sA1 VAL 115 HG13 0.10 0.04 -0.02 -0.04 0.97 1.04 3c0sA1 VAL 115 HG23 0.06 -0.02 0.06 -0.04 0.95 1.01 3c0sA1 VAL 116 H -0.01 0.47 -0.20 -0.55 8.24 7.95 3c0sA1 VAL 116 HA -0.00 0.06 0.32 -0.75 4.13 3.75 3c0sA1 VAL 116 HB -0.02 0.02 0.08 -0.04 2.12 2.16 3c0sA1 VAL 116 HG13 -0.03 0.00 -0.07 -0.04 0.97 0.82 3c0sA1 VAL 116 HG23 -0.03 0.01 -0.14 -0.04 0.95 0.75 3c0sA1 GLU 117 H -0.00 0.57 -0.08 -0.55 8.60 8.54 3c0sA1 GLU 117 HA -0.00 0.02 0.34 -0.75 4.29 3.90 3c0sA1 GLU 117 HB2 -0.00 0.03 0.14 -0.04 2.09 2.22 3c0sA1 GLU 117 HB3 -0.00 0.04 0.21 -0.04 1.99 2.19 3c0sA1 GLU 117 HG2 0.00 -0.01 -0.13 -0.04 2.34 2.16 3c0sA1 GLU 117 HG3 0.00 -0.01 0.04 -0.04 2.34 2.34 3c0sA1 ARG 118 H 0.01 0.52 -0.19 -0.55 8.46 8.25 3c0sA1 ARG 118 HA 0.01 0.06 0.49 -0.75 4.34 4.15 3c0sA1 ARG 118 HB2 0.02 0.06 0.17 -0.04 1.90 2.11 3c0sA1 ARG 118 HB3 0.02 -0.07 0.04 -0.04 1.80 1.75 3c0sA1 ARG 118 HG2 -0.01 0.08 0.07 -0.04 1.67 1.77 3c0sA1 ARG 118 HG3 -0.01 -0.07 0.02 -0.04 1.67 1.57 3c0sA1 ARG 118 HD2 -0.02 0.06 0.02 -0.04 3.22 3.23 3c0sA1 ARG 118 HD3 -0.06 -0.03 0.02 -0.04 3.22 3.11 3c0sA1 SER 119 H 0.03 0.60 -0.19 -0.55 8.46 8.36 3c0sA1 SER 119 HA 0.05 -0.05 0.43 -0.75 4.49 4.16 3c0sA1 SER 119 HB2 0.02 0.24 0.10 -0.04 3.95 4.27 3c0sA1 SER 119 HB3 0.03 -0.05 -0.09 -0.04 3.93 3.78 3c0sA1 LEU 120 H 0.00 0.73 -0.03 -0.55 8.37 8.52 3c0sA1 LEU 120 HA -0.01 0.03 0.38 -0.75 4.35 3.99 3c0sA1 LEU 120 HB2 -0.00 0.04 0.14 -0.04 1.64 1.78 3c0sA1 LEU 120 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.59 3c0sA1 LEU 120 HG -0.04 0.04 0.02 -0.04 1.64 1.62 3c0sA1 LEU 120 HD13 -0.03 -0.00 0.00 -0.04 0.93 0.86 3c0sA1 LEU 120 HD23 -0.07 0.03 0.02 -0.04 0.89 0.83 3c0sA1 ALA 121 H 0.02 0.56 -0.19 -0.55 8.40 8.25 3c0sA1 ALA 121 HA 0.06 -0.03 0.34 -0.75 4.34 3.96 3c0sA1 ALA 121 HB3 0.04 0.06 0.17 -0.04 1.41 1.63 3c0sA1 GLU 122 H 0.05 0.58 -0.04 -0.55 8.60 8.64 3c0sA1 GLU 122 HA 0.16 -0.07 0.56 -0.75 4.29 4.18 3c0sA1 GLU 122 HB2 0.06 -0.02 0.13 -0.04 2.09 2.22 3c0sA1 GLU 122 HB3 0.06 0.14 0.18 -0.04 1.99 2.33 3c0sA1 GLU 122 HG2 0.07 -0.08 0.01 -0.04 2.34 2.30 3c0sA1 GLU 122 HG3 0.08 0.05 -0.10 -0.04 2.34 2.33 3c0sA1 LEU 123 H 0.04 0.63 -0.05 -0.55 8.37 8.44 3c0sA1 LEU 123 HA -0.00 0.03 0.48 -0.75 4.35 4.11 3c0sA1 LEU 123 HB2 -0.00 0.10 0.15 -0.04 1.64 1.84 3c0sA1 LEU 123 HB3 -0.02 -0.02 0.05 -0.04 1.64 1.61 3c0sA1 LEU 123 HG 0.01 -0.04 0.01 -0.04 1.64 1.58 3c0sA1 LEU 123 HD13 -0.06 -0.00 -0.12 -0.04 0.93 0.71 3c0sA1 LEU 123 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.80 3c0sA1 ARG 124 H 0.06 0.66 -0.12 -0.55 8.46 8.51 3c0sA1 ARG 124 HA 0.06 -0.01 0.55 -0.75 4.34 4.19 3c0sA1 ARG 124 HB2 0.09 0.17 0.19 -0.04 1.90 2.31 3c0sA1 ARG 124 HB3 0.09 -0.08 0.02 -0.04 1.80 1.79 3c0sA1 ARG 124 HG2 0.04 -0.10 0.02 -0.04 1.67 1.59 3c0sA1 ARG 124 HG3 0.03 0.14 0.04 -0.04 1.67 1.83 3c0sA1 ARG 124 HD2 0.04 0.01 -0.13 -0.04 3.22 3.10 3c0sA1 ARG 124 HD3 0.04 -0.05 -0.02 -0.04 3.22 3.14 3c0sA1 TYR 125 H 0.22 0.56 -0.05 -0.55 8.29 8.48 3c0sA1 TYR 125 HA 0.29 -0.02 0.46 -0.75 4.56 4.54 3c0sA1 TYR 125 HB2 0.05 -0.02 0.00 -0.04 3.06 3.05 3c0sA1 TYR 125 HB3 -0.02 0.16 0.20 -0.04 2.98 3.28 3c0sA1 TYR 125 HD2 -0.44 -0.00 0.03 -0.04 7.15 6.70 3c0sA1 TYR 125 HE2 -0.61 0.01 0.02 -0.04 6.85 6.23 3c0sA1 SER 126 H -0.10 0.46 -0.18 -0.55 8.46 8.10 3c0sA1 SER 126 HA -0.62 0.01 0.38 -0.75 4.49 3.50 3c0sA1 SER 126 HB2 -0.12 0.07 0.19 -0.04 3.95 4.05 3c0sA1 SER 126 HB3 -0.21 0.03 0.01 -0.04 3.93 3.72 3c0sA1 ALA 127 H -0.05 0.62 -0.07 -0.55 8.40 8.35 3c0sA1 ALA 127 HA -0.17 0.07 0.36 -0.75 4.34 3.86 3c0sA1 ALA 127 HB3 0.13 0.03 -0.03 -0.04 1.41 1.49 3c0sA1 ARG 128 H 0.09 0.62 -0.19 -0.55 8.46 8.43 3c0sA1 ARG 128 HA 0.10 -0.00 0.50 -0.75 4.34 4.19 3c0sA1 ARG 128 HB2 0.16 0.05 0.12 -0.04 1.90 2.18 3c0sA1 ARG 128 HB3 0.41 0.05 0.14 -0.04 1.80 2.36 3c0sA1 ARG 128 HG2 -0.03 -0.07 -0.03 -0.04 1.67 1.49 3c0sA1 ARG 128 HG3 0.16 -0.02 -0.20 -0.04 1.67 1.57 3c0sA1 ARG 128 HD2 -0.04 -0.06 -0.03 -0.04 3.22 3.06 3c0sA1 ARG 128 HD3 0.06 -0.01 0.04 -0.04 3.22 3.27 3c0sA1 LEU 129 H 0.05 0.71 -0.08 -0.55 8.37 8.50 3c0sA1 LEU 129 HA 0.21 -0.08 0.50 -0.75 4.35 4.22 3c0sA1 LEU 129 HB2 -0.37 0.18 0.17 -0.04 1.64 1.58 3c0sA1 LEU 129 HB3 -0.25 0.12 0.06 -0.04 1.64 1.52 3c0sA1 LEU 129 HG -0.09 -0.01 -0.05 -0.04 1.64 1.44 3c0sA1 LEU 129 HD13 -0.07 -0.03 -0.03 -0.04 0.93 0.76 3c0sA1 LEU 129 HD23 -0.41 -0.01 -0.05 -0.04 0.89 0.38 3c0sA1 LEU 130 H -0.23 0.55 -0.22 -0.55 8.37 7.92 3c0sA1 LEU 130 HA -0.17 -0.02 0.33 -0.75 4.35 3.74 3c0sA1 LEU 130 HB2 -0.94 0.12 0.07 -0.04 1.64 0.85 3c0sA1 LEU 130 HB3 -0.72 0.03 -0.04 -0.04 1.64 0.87 3c0sA1 LEU 130 HG -0.30 0.05 -0.05 -0.04 1.64 1.30 3c0sA1 LEU 130 HD13 -0.39 0.01 -0.24 -0.04 0.93 0.26 3c0sA1 LEU 130 HD23 -0.17 -0.02 -0.11 -0.04 0.89 0.54 3c0sA1 SER 131 H -0.10 0.64 -0.03 -0.55 8.46 8.43 3c0sA1 SER 131 HA 0.16 0.05 0.52 -0.75 4.49 4.47 3c0sA1 SER 131 HB2 0.10 0.04 0.17 -0.04 3.95 4.22 3c0sA1 SER 131 HB3 0.10 -0.09 0.03 -0.04 3.93 3.94 3c0sA1 LEU 132 H 0.06 0.53 -0.28 -0.55 8.37 8.14 3c0sA1 LEU 132 HA 0.06 0.03 0.30 -0.75 4.35 3.99 3c0sA1 LEU 132 HB2 0.15 0.10 0.06 -0.04 1.64 1.91 3c0sA1 LEU 132 HB3 0.11 -0.07 0.00 -0.04 1.64 1.64 3c0sA1 LEU 132 HG 0.08 0.14 -0.02 -0.04 1.64 1.80 3c0sA1 LEU 132 HD13 0.14 -0.04 -0.11 -0.04 0.93 0.88 3c0sA1 LEU 132 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 3c0sA1 LEU 133 H 0.03 0.50 -0.11 -0.55 8.37 8.24 3c0sA1 LEU 133 HA 0.04 0.18 0.58 -0.75 4.35 4.39 3c0sA1 LEU 133 HB2 -0.01 0.09 0.11 -0.04 1.64 1.79 3c0sA1 LEU 133 HB3 0.02 -0.05 0.09 -0.04 1.64 1.66 3c0sA1 LEU 133 HG 0.04 -0.04 -0.01 -0.04 1.64 1.58 3c0sA1 LEU 133 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 3c0sA1 LEU 133 HD23 0.04 0.03 -0.01 -0.04 0.89 0.90 3c0sA1 GLY 134 H 0.05 0.30 -0.68 -0.55 8.43 7.55 3c0sA1 GLY 134 HA2 0.06 0.06 0.26 -0.51 4.01 3.88 3c0sA1 GLY 134 HA3 0.04 0.00 0.36 -0.51 4.01 3.90 3c0sA1 ALA 135 H 0.03 0.51 -0.18 -0.55 8.40 8.21 3c0sA1 ALA 135 HA 0.05 0.08 0.35 -0.75 4.34 4.07 3c0sA1 ALA 135 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.44 3c0sA1 GLU 136 H 0.07 0.37 0.36 -0.55 8.60 8.85 3c0sA1 GLU 136 HA 0.10 0.04 0.24 -0.75 4.29 3.91 3c0sA1 GLU 136 HB2 0.04 -0.01 0.03 -0.04 2.09 2.11 3c0sA1 GLU 136 HB3 0.05 0.04 0.14 -0.04 1.99 2.18 3c0sA1 GLU 136 HG2 0.06 -0.08 0.17 -0.04 2.34 2.45 3c0sA1 GLU 136 HG3 0.05 0.04 -0.05 -0.04 2.34 2.33 3c0sA1 ASP 137 H 0.09 0.02 -0.18 -0.55 8.40 7.79 3c0sA1 ASP 137 HA 0.10 0.24 0.83 -0.75 4.63 5.05 3c0sA1 ASP 137 HB2 0.08 0.03 0.16 -0.04 2.71 2.93 3c0sA1 ASP 137 HB3 0.06 -0.04 0.02 -0.04 2.70 2.70 3c0sA1 GLY 138 H 0.18 0.30 -0.44 -0.55 8.43 7.92 3c0sA1 GLY 138 HA2 0.07 0.16 0.57 -0.51 4.01 4.29 3c0sA1 GLY 138 HA3 0.06 -0.05 0.29 -0.51 4.01 3.80 3c0sA1 VAL 139 H 0.04 0.30 0.35 -0.55 8.24 8.38 3c0sA1 VAL 139 HA 0.17 0.49 1.00 -0.75 4.13 5.04 3c0sA1 VAL 139 HB 0.10 -0.17 -0.06 -0.04 2.12 1.95 3c0sA1 VAL 139 HG13 0.22 -0.00 -0.21 -0.04 0.97 0.94 3c0sA1 VAL 139 HG23 0.21 0.04 -0.17 -0.04 0.95 0.98 3c0sA1 LEU 140 H 0.06 0.69 -0.03 -0.55 8.37 8.55 3c0sA1 LEU 140 HA -0.06 0.07 0.86 -0.75 4.35 4.46 3c0sA1 LEU 140 HB2 -0.03 0.01 -0.23 -0.04 1.64 1.34 3c0sA1 LEU 140 HB3 0.03 0.02 -0.12 -0.04 1.64 1.52 3c0sA1 LEU 140 HG -0.05 0.01 -0.15 -0.04 1.64 1.41 3c0sA1 LEU 140 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.78 3c0sA1 LEU 140 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 3c0sA1 VAL 141 H -0.13 0.18 0.17 -0.55 8.24 7.91 3c0sA1 VAL 141 HA -0.14 0.36 0.65 -0.75 4.13 4.24 3c0sA1 VAL 141 HB -0.33 -0.04 0.02 -0.04 2.12 1.74 3c0sA1 VAL 141 HG13 -0.22 -0.02 -0.21 -0.04 0.97 0.49 3c0sA1 VAL 141 HG23 0.10 0.02 -0.21 -0.04 0.95 0.82 3c0sA1 LEU 142 H -0.21 0.51 0.36 -0.55 8.37 8.48 3c0sA1 LEU 142 HA -0.22 0.09 0.80 -0.75 4.35 4.26 3c0sA1 LEU 142 HB2 -0.06 0.02 -0.28 -0.04 1.64 1.29 3c0sA1 LEU 142 HB3 0.05 -0.01 0.00 -0.04 1.64 1.63 3c0sA1 LEU 142 HG 0.13 0.23 0.07 -0.04 1.64 2.03 3c0sA1 LEU 142 HD13 0.05 0.01 0.05 -0.04 0.93 1.00 3c0sA1 LEU 142 HD23 0.14 -0.04 -0.10 -0.04 0.89 0.86 3c0sA1 HIS 143 H 0.01 0.16 0.12 -0.55 8.41 8.16 3c0sA1 HIS 143 HA -0.00 0.26 0.86 -0.75 4.63 5.00 3c0sA1 HIS 143 HB2 0.09 0.04 0.04 -0.04 3.26 3.39 3c0sA1 HIS 143 HB3 0.06 -0.19 0.08 -0.04 3.20 3.11 3c0sA1 HIS 143 HD2 0.12 0.22 -0.19 -0.04 6.97 7.07 3c0sA1 HIS 143 HE1 0.25 0.00 -0.06 -0.04 7.75 7.89 3c0sA1 LEU 144 H -0.10 0.13 0.13 -0.55 8.37 7.98 3c0sA1 LEU 144 HA -0.87 0.19 0.31 -0.75 4.35 3.22 3c0sA1 LEU 144 HB2 -1.17 -0.07 0.07 -0.04 1.64 0.42 3c0sA1 LEU 144 HB3 -2.00 0.01 -0.07 -0.04 1.64 -0.46 3c0sA1 LEU 144 HG -1.48 0.05 -0.06 -0.04 1.64 0.11 3c0sA1 LEU 144 HD13 -0.49 0.04 -0.15 -0.04 0.93 0.28 3c0sA1 LEU 144 HD23 -1.32 -0.02 -0.12 -0.04 0.89 -0.61 3c0sA1 GLY 145 H 0.12 -0.06 -0.25 -0.55 8.43 7.70 3c0sA1 GLY 145 HA2 0.11 0.02 0.20 -0.51 4.01 3.84 3c0sA1 GLY 145 HA3 0.18 0.11 0.29 -0.51 4.01 4.08 3c0sA1 GLY 146 H 0.13 0.14 0.09 -0.55 8.43 8.24 3c0sA1 GLY 146 HA2 -0.14 0.03 0.28 -0.51 4.01 3.67 3c0sA1 GLY 146 HA3 -0.73 -0.02 0.25 -0.51 4.01 2.99 3c0sA1 ALA 147 H -0.16 0.11 0.12 -0.55 8.40 7.92 3c0sA1 ALA 147 HA 0.09 0.19 0.48 -0.75 4.34 4.35 3c0sA1 ALA 147 HB3 -0.19 -0.00 0.01 -0.04 1.41 1.19 3c0sA1 TYR 148 H -0.26 0.03 -0.13 -0.55 8.29 7.38 3c0sA1 TYR 148 HA 0.03 0.01 0.27 -0.75 4.56 4.12 3c0sA1 TYR 148 HB2 0.07 0.19 -0.12 -0.04 3.06 3.17 3c0sA1 TYR 148 HB3 0.05 0.00 0.17 -0.04 2.98 3.16 3c0sA1 TYR 148 HD2 0.09 0.14 -0.15 -0.04 7.15 7.19 3c0sA1 TYR 148 HE2 0.10 0.01 -0.06 -0.04 6.85 6.86 3c0sA1 GLY 149 H 0.01 -0.02 -0.33 -0.55 8.43 7.55 3c0sA1 GLY 149 HA2 0.01 -0.02 0.29 -0.51 4.01 3.78 3c0sA1 GLY 149 HA3 0.05 0.12 0.32 -0.51 4.01 3.99 3c0sA1 GLU 150 H 0.09 0.60 -0.43 -0.55 8.60 8.32 3c0sA1 GLU 150 HA 0.01 0.03 0.52 -0.75 4.29 4.09 3c0sA1 GLU 150 HB2 0.03 0.17 0.01 -0.04 2.09 2.26 3c0sA1 GLU 150 HB3 0.05 0.04 0.06 -0.04 1.99 2.10 3c0sA1 GLU 150 HG2 0.05 -0.31 -0.14 -0.04 2.34 1.90 3c0sA1 GLU 150 HG3 0.03 -0.07 0.02 -0.04 2.34 2.28 3c0sA1 LYS 151 H 0.00 0.17 0.14 -0.55 8.42 8.18 3c0sA1 LYS 151 HA 0.18 0.16 0.12 -0.75 4.32 4.03 3c0sA1 LYS 151 HB2 -0.05 -0.03 0.14 -0.04 1.87 1.89 3c0sA1 LYS 151 HB3 0.10 0.07 -0.11 -0.04 1.79 1.81 3c0sA1 LYS 151 HG2 -0.80 0.04 -0.02 -0.04 1.46 0.65 3c0sA1 LYS 151 HG3 -0.34 -0.04 0.02 -0.04 1.46 1.06 3c0sA1 LYS 151 HD2 -0.30 -0.01 0.02 -0.04 1.69 1.35 3c0sA1 LYS 151 HD3 -0.56 0.00 -0.02 -0.04 1.68 1.06 3c0sA1 LYS 151 HE2 -1.84 -0.00 -0.04 -0.04 2.99 1.07 3c0sA1 LYS 151 HE3 -0.70 -0.08 0.04 -0.04 2.99 2.21 3c0sA1 GLY 152 H 0.08 0.05 0.01 -0.55 8.43 8.02 3c0sA1 GLY 152 HA2 0.12 0.11 0.47 -0.51 4.01 4.20 3c0sA1 GLY 152 HA3 0.08 0.06 0.30 -0.51 4.01 3.93 3c0sA1 LYS 153 H 0.08 0.08 -0.15 -0.55 8.42 7.87 3c0sA1 LYS 153 HA 0.06 0.06 0.54 -0.75 4.32 4.23 3c0sA1 LYS 153 HB2 0.08 0.16 0.09 -0.04 1.87 2.16 3c0sA1 LYS 153 HB3 0.05 0.03 0.01 -0.04 1.79 1.84 3c0sA1 LYS 153 HG2 0.04 -0.00 0.01 -0.04 1.46 1.47 3c0sA1 LYS 153 HG3 0.05 -0.08 0.03 -0.04 1.46 1.42 3c0sA1 LYS 153 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 3c0sA1 LYS 153 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 3c0sA1 LYS 153 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.94 3c0sA1 LYS 153 HE3 0.02 0.00 -0.00 -0.04 2.99 2.98 3c0sA1 ALA 154 H 0.17 0.52 0.00 -0.55 8.40 8.54 3c0sA1 ALA 154 HA 0.16 0.12 0.52 -0.75 4.34 4.39 3c0sA1 ALA 154 HB3 0.39 0.02 -0.01 -0.04 1.41 1.76 3c0sA1 LEU 155 H 0.21 0.60 -0.17 -0.55 8.37 8.46 3c0sA1 LEU 155 HA -0.05 0.06 0.52 -0.75 4.35 4.13 3c0sA1 LEU 155 HB2 0.06 -0.01 0.08 -0.04 1.64 1.72 3c0sA1 LEU 155 HB3 0.10 0.06 0.15 -0.04 1.64 1.91 3c0sA1 LEU 155 HG -0.20 -0.01 -0.00 -0.04 1.64 1.39 3c0sA1 LEU 155 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.84 3c0sA1 LEU 155 HD23 0.02 -0.01 -0.28 -0.04 0.89 0.58 3c0sA1 ARG 156 H 0.09 0.46 -0.07 -0.55 8.46 8.38 3c0sA1 ARG 156 HA 0.05 0.03 0.43 -0.75 4.34 4.10 3c0sA1 ARG 156 HB2 0.05 0.05 0.16 -0.04 1.90 2.12 3c0sA1 ARG 156 HB3 0.05 0.07 0.16 -0.04 1.80 2.03 3c0sA1 ARG 156 HG2 0.02 -0.00 -0.09 -0.04 1.67 1.56 3c0sA1 ARG 156 HG3 0.03 -0.01 0.07 -0.04 1.67 1.71 3c0sA1 ARG 156 HD2 0.02 -0.01 -0.00 -0.04 3.22 3.18 3c0sA1 ARG 156 HD3 0.03 -0.01 -0.00 -0.04 3.22 3.19 3c0sA1 ARG 157 H 0.08 0.45 -0.31 -0.55 8.46 8.12 3c0sA1 ARG 157 HA 0.02 -0.01 0.43 -0.75 4.34 4.03 3c0sA1 ARG 157 HB2 0.06 0.18 0.16 -0.04 1.90 2.26 3c0sA1 ARG 157 HB3 0.01 0.05 -0.05 -0.04 1.80 1.77 3c0sA1 ARG 157 HG2 0.01 -0.09 0.00 -0.04 1.67 1.55 3c0sA1 ARG 157 HG3 0.03 0.07 0.02 -0.04 1.67 1.75 3c0sA1 ARG 157 HD2 -0.04 0.08 -0.13 -0.04 3.22 3.09 3c0sA1 ARG 157 HD3 -0.02 -0.12 -0.05 -0.04 3.22 2.99 3c0sA1 PHE 158 H 0.19 0.43 -0.17 -0.55 8.34 8.23 3c0sA1 PHE 158 HA -0.03 -0.02 -0.01 -0.75 4.62 3.80 3c0sA1 PHE 158 HB2 -0.06 0.10 0.14 -0.04 3.15 3.30 3c0sA1 PHE 158 HB3 -0.10 0.14 0.15 -0.04 3.06 3.20 3c0sA1 PHE 158 HD2 -0.08 -0.07 -0.16 -0.04 7.28 6.93 3c0sA1 PHE 158 HE2 -0.09 0.04 -0.13 -0.04 7.38 7.16 3c0sA1 PHE 158 HZ -0.11 0.05 -0.19 -0.04 7.32 7.03 3c0sA1 VAL 159 H 0.13 0.50 -0.20 -0.55 8.24 8.13 3c0sA1 VAL 159 HA -0.01 0.08 0.35 -0.75 4.13 3.79 3c0sA1 VAL 159 HB 0.03 0.03 0.07 -0.04 2.12 2.22 3c0sA1 VAL 159 HG13 -0.00 -0.00 -0.19 -0.04 0.97 0.73 3c0sA1 VAL 159 HG23 0.07 0.05 -0.02 -0.04 0.95 1.01 3c0sA1 GLU 160 H 0.01 0.56 -0.09 -0.55 8.60 8.53 3c0sA1 GLU 160 HA -0.02 -0.01 0.45 -0.75 4.29 3.96 3c0sA1 GLU 160 HB2 -0.01 0.12 0.22 -0.04 2.09 2.38 3c0sA1 GLU 160 HB3 -0.02 -0.07 -0.01 -0.04 1.99 1.86 3c0sA1 GLU 160 HG2 0.00 0.06 0.09 -0.04 2.34 2.45 3c0sA1 GLU 160 HG3 -0.00 -0.07 0.02 -0.04 2.34 2.25 3c0sA1 ASN 161 H -0.07 0.61 -0.29 -0.55 8.53 8.23 3c0sA1 ASN 161 HA -0.06 -0.02 0.32 -0.75 4.76 4.25 3c0sA1 ASN 161 HB2 -0.12 0.17 0.06 -0.04 2.88 2.95 3c0sA1 ASN 161 HB3 -0.09 -0.16 0.11 -0.04 2.79 2.61 3c0sA1 ASN 161 HD21 -0.03 -0.15 -0.01 -0.04 7.03 6.79 3c0sA1 ASN 161 HD22 -0.04 0.66 0.16 -0.04 7.74 8.48 3c0sA1 LEU 162 H -0.14 0.29 -0.44 -0.55 8.37 7.52 3c0sA1 LEU 162 HA -0.13 0.10 0.97 -0.75 4.35 4.53 3c0sA1 LEU 162 HB2 -0.26 0.13 0.04 -0.04 1.64 1.51 3c0sA1 LEU 162 HB3 -0.19 -0.02 -0.02 -0.04 1.64 1.38 3c0sA1 LEU 162 HG -0.42 -0.02 -0.22 -0.04 1.64 0.94 3c0sA1 LEU 162 HD13 -0.90 0.00 -0.12 -0.04 0.93 -0.12 3c0sA1 LEU 162 HD23 -0.20 -0.02 -0.03 -0.04 0.89 0.60 3c0sA1 ARG 163 H -0.07 0.48 0.02 -0.55 8.46 8.34 3c0sA1 ARG 163 HA -0.06 0.14 0.38 -0.75 4.34 4.05 3c0sA1 ARG 163 HB2 -0.03 -0.02 0.07 -0.04 1.90 1.87 3c0sA1 ARG 163 HB3 -0.04 0.10 0.11 -0.04 1.80 1.93 3c0sA1 ARG 163 HG2 -0.04 0.14 0.19 -0.04 1.67 1.93 3c0sA1 ARG 163 HG3 -0.03 -0.10 0.01 -0.04 1.67 1.50 3c0sA1 ARG 163 HD2 -0.02 -0.07 -0.02 -0.04 3.22 3.07 3c0sA1 ARG 163 HD3 -0.02 0.03 -0.02 -0.04 3.22 3.16 3c0sA1 GLY 164 H -0.05 0.16 -0.27 -0.55 8.43 7.73 3c0sA1 GLY 164 HA2 -0.03 0.07 0.46 -0.51 4.01 3.99 3c0sA1 GLY 164 HA3 -0.03 -0.01 0.24 -0.51 4.01 3.69 3c0sA1 GLU 165 H -0.05 0.60 -0.50 -0.55 8.60 8.10 3c0sA1 GLU 165 HA -0.03 0.02 0.43 -0.75 4.29 3.96 3c0sA1 GLU 165 HB2 -0.06 0.25 0.22 -0.04 2.09 2.46 3c0sA1 GLU 165 HB3 -0.03 -0.19 0.13 -0.04 1.99 1.85 3c0sA1 GLU 165 HG2 -0.05 -0.03 -0.06 -0.04 2.34 2.15 3c0sA1 GLU 165 HG3 -0.06 0.05 0.10 -0.04 2.34 2.39 3c0sA1 GLU 166 H -0.03 0.40 0.14 -0.55 8.60 8.57 3c0sA1 GLU 166 HA -0.04 0.16 0.28 -0.75 4.29 3.94 3c0sA1 GLU 166 HB2 -0.03 0.07 0.13 -0.04 2.09 2.23 3c0sA1 GLU 166 HB3 -0.02 -0.12 0.15 -0.04 1.99 1.95 3c0sA1 GLU 166 HG2 -0.03 -0.02 -0.18 -0.04 2.34 2.07 3c0sA1 GLU 166 HG3 -0.04 0.08 0.00 -0.04 2.34 2.33 3c0sA1 GLU 167 H -0.01 0.04 -0.13 -0.55 8.60 7.96 3c0sA1 GLU 167 HA -0.02 0.14 0.32 -0.75 4.29 3.98 3c0sA1 GLU 167 HB2 0.03 -0.03 0.07 -0.04 2.09 2.11 3c0sA1 GLU 167 HB3 0.05 -0.04 -0.02 -0.04 1.99 1.94 3c0sA1 GLU 167 HG2 0.19 0.05 -0.20 -0.04 2.34 2.34 3c0sA1 GLU 167 HG3 0.08 0.03 -0.01 -0.04 2.34 2.41 3c0sA1 VAL 168 H 0.02 0.04 -0.12 -0.55 8.24 7.62 3c0sA1 VAL 168 HA 0.10 0.04 0.56 -0.75 4.13 4.08 3c0sA1 VAL 168 HB -0.02 0.14 0.13 -0.04 2.12 2.32 3c0sA1 VAL 168 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.84 3c0sA1 VAL 168 HG23 0.01 -0.00 -0.06 -0.04 0.95 0.86 3c0sA1 LEU 169 H -0.04 0.50 -0.28 -0.55 8.37 7.99 3c0sA1 LEU 169 HA -0.07 -0.01 0.14 -0.75 4.35 3.66 3c0sA1 LEU 169 HB2 -0.07 0.05 0.04 -0.04 1.64 1.62 3c0sA1 LEU 169 HB3 -0.08 0.09 0.06 -0.04 1.64 1.67 3c0sA1 LEU 169 HG -0.07 0.04 -0.02 -0.04 1.64 1.55 3c0sA1 LEU 169 HD13 -0.06 0.00 -0.07 -0.04 0.93 0.76 3c0sA1 LEU 169 HD23 -0.08 -0.01 -0.10 -0.04 0.89 0.65 3c0sA1 ARG 170 H -0.14 0.20 -0.67 -0.55 8.46 7.30 3c0sA1 ARG 170 HA -0.27 0.01 0.44 -0.75 4.34 3.77 3c0sA1 ARG 170 HB2 -0.31 -0.10 0.15 -0.04 1.90 1.60 3c0sA1 ARG 170 HB3 -0.84 0.17 0.13 -0.04 1.80 1.21 3c0sA1 ARG 170 HG2 -1.70 0.03 -0.10 -0.04 1.67 -0.14 3c0sA1 ARG 170 HG3 -0.48 0.01 0.09 -0.04 1.67 1.24 3c0sA1 ARG 170 HD2 -0.19 -0.06 -0.01 -0.04 3.22 2.92 3c0sA1 ARG 170 HD3 -0.18 -0.04 -0.00 -0.04 3.22 2.96 3c0sA1 TYR 171 H -0.06 0.31 -0.17 -0.55 8.29 7.82 3c0sA1 TYR 171 HA -0.02 0.36 0.75 -0.75 4.56 4.91 3c0sA1 TYR 171 HB2 -0.04 -0.05 -0.06 -0.04 3.06 2.87 3c0sA1 TYR 171 HB3 -0.02 -0.12 -0.26 -0.04 2.98 2.55 3c0sA1 TYR 171 HD2 -0.01 0.16 -0.09 -0.04 7.15 7.17 3c0sA1 TYR 171 HE2 0.00 0.11 -0.07 -0.04 6.85 6.85 3c0sA1 LEU 172 H 0.00 0.21 0.12 -0.55 8.37 8.15 3c0sA1 LEU 172 HA -0.02 0.16 0.42 -0.75 4.35 4.16 3c0sA1 LEU 172 HB2 -0.03 -0.06 -0.00 -0.04 1.64 1.51 3c0sA1 LEU 172 HB3 -0.06 0.04 0.02 -0.04 1.64 1.60 3c0sA1 LEU 172 HG -0.06 0.02 -0.34 -0.04 1.64 1.22 3c0sA1 LEU 172 HD13 -0.03 0.03 -0.04 -0.04 0.93 0.85 3c0sA1 LEU 172 HD23 -0.06 -0.03 -0.15 -0.04 0.89 0.61 3c0sA1 ALA 173 H -0.07 0.55 0.38 -0.55 8.40 8.72 3c0sA1 ALA 173 HA -0.24 0.28 0.52 -0.75 4.34 4.15 3c0sA1 ALA 173 HB3 -0.17 -0.02 -0.09 -0.04 1.41 1.09 3c0sA1 LEU 174 H -0.15 0.57 0.22 -0.55 8.37 8.47 3c0sA1 LEU 174 HA -0.09 0.30 0.99 -0.75 4.35 4.80 3c0sA1 LEU 174 HB2 -0.10 -0.04 -0.04 -0.04 1.64 1.43 3c0sA1 LEU 174 HB3 -0.13 -0.08 -0.02 -0.04 1.64 1.37 3c0sA1 LEU 174 HG -0.07 0.12 -0.14 -0.04 1.64 1.51 3c0sA1 LEU 174 HD13 -0.04 -0.01 -0.22 -0.04 0.93 0.62 3c0sA1 LEU 174 HD23 0.09 0.01 -0.29 -0.04 0.89 0.66 3c0sA1 GLU 175 H -0.09 0.48 0.33 -0.55 8.60 8.79 3c0sA1 GLU 175 HA -0.01 0.41 0.95 -0.75 4.29 4.88 3c0sA1 GLU 175 HB2 -0.17 0.02 -0.20 -0.04 2.09 1.70 3c0sA1 GLU 175 HB3 -0.23 -0.07 -0.08 -0.04 1.99 1.56 3c0sA1 GLU 175 HG2 0.22 0.26 -0.16 -0.04 2.34 2.61 3c0sA1 GLU 175 HG3 -0.14 0.01 -0.10 -0.04 2.34 2.07 3c0sA1 ASN 176 H 0.11 0.25 0.23 -0.55 8.53 8.57 3c0sA1 ASN 176 HA 0.17 0.09 0.50 -0.75 4.76 4.76 3c0sA1 ASN 176 HB2 0.18 0.10 0.08 -0.04 2.88 3.20 3c0sA1 ASN 176 HB3 0.14 -0.04 -0.09 -0.04 2.79 2.76 3c0sA1 ASN 176 HD21 0.24 0.11 0.01 -0.04 7.03 7.34 3c0sA1 ASN 176 HD22 0.24 0.15 -0.32 -0.04 7.74 7.77 3c0sA1 ASP 177 H 0.17 0.63 0.35 -0.55 8.40 9.00 3c0sA1 ASP 177 HA -0.21 0.21 0.82 -0.75 4.63 4.70 3c0sA1 ASP 177 HB2 -0.42 -0.04 0.18 -0.04 2.71 2.38 3c0sA1 ASP 177 HB3 -0.10 0.13 -0.07 -0.04 2.70 2.62 3c0sA1 GLU 178 H -0.42 0.15 0.13 -0.55 8.60 7.91 3c0sA1 GLU 178 HA -0.03 0.32 0.28 -0.75 4.29 4.11 3c0sA1 GLU 178 HB2 -0.03 0.07 0.01 -0.04 2.09 2.10 3c0sA1 GLU 178 HB3 -0.04 -0.04 0.02 -0.04 1.99 1.89 3c0sA1 GLU 178 HG2 -0.17 -0.07 -0.06 -0.04 2.34 2.00 3c0sA1 GLU 178 HG3 -0.08 0.11 -0.10 -0.04 2.34 2.24 3c0sA1 ARG 179 H -0.12 -0.18 -0.26 -0.55 8.46 7.35 3c0sA1 ARG 179 HA -0.09 0.33 0.93 -0.75 4.34 4.77 3c0sA1 ARG 179 HB2 -0.13 -0.10 0.01 -0.04 1.90 1.65 3c0sA1 ARG 179 HB3 -0.12 0.01 -0.11 -0.04 1.80 1.54 3c0sA1 ARG 179 HG2 -0.08 0.10 -0.07 -0.04 1.67 1.58 3c0sA1 ARG 179 HG3 -0.10 -0.04 -0.19 -0.04 1.67 1.29 3c0sA1 ARG 179 HD2 -0.08 0.03 -0.04 -0.04 3.22 3.10 3c0sA1 ARG 179 HD3 -0.10 -0.03 -0.05 -0.04 3.22 3.00 3c0sA1 LEU 180 H -0.10 -0.14 -0.02 -0.55 8.37 7.57 3c0sA1 LEU 180 HA -0.32 0.31 0.97 -0.75 4.35 4.55 3c0sA1 LEU 180 HB2 -0.31 0.01 0.03 -0.04 1.64 1.33 3c0sA1 LEU 180 HB3 -0.90 0.02 -0.05 -0.04 1.64 0.66 3c0sA1 LEU 180 HG -0.17 -0.06 -0.14 -0.04 1.64 1.23 3c0sA1 LEU 180 HD13 -0.17 0.04 -0.01 -0.04 0.93 0.76 3c0sA1 LEU 180 HD23 -0.24 0.05 -0.15 -0.04 0.89 0.51 3c0sA1 TRP 181 H 0.10 -0.01 0.05 -0.55 7.97 7.58 3c0sA1 TRP 181 HA -0.03 0.20 1.00 -0.75 4.62 5.03 3c0sA1 TRP 181 HB2 -0.03 -0.08 0.20 -0.04 3.23 3.28 3c0sA1 TRP 181 HB3 -0.04 0.09 -0.01 -0.04 3.23 3.23 3c0sA1 TRP 181 HD1 -0.08 -0.11 -0.05 -0.04 7.22 6.94 3c0sA1 TRP 181 HE1 -0.08 0.35 -0.51 -0.04 10.20 9.91 3c0sA1 TRP 181 HE3 -0.05 -0.04 -0.06 -0.04 7.59 7.40 3c0sA1 TRP 181 HZ2 -0.03 0.13 -0.29 -0.04 7.44 7.22 3c0sA1 TRP 181 HZ3 -0.03 -0.02 -0.08 -0.04 7.13 6.96 3c0sA1 TRP 181 HH2 -0.02 0.10 -0.03 -0.04 7.19 7.20 3c0sA1 ASN 182 H 0.13 0.13 0.06 -0.55 8.53 8.30 3c0sA1 ASN 182 HA 0.14 0.33 0.73 -0.75 4.76 5.21 3c0sA1 ASN 182 HB2 0.11 0.08 0.00 -0.04 2.88 3.03 3c0sA1 ASN 182 HB3 0.06 0.10 -0.03 -0.04 2.79 2.87 3c0sA1 ASN 182 HD21 0.04 0.01 0.01 -0.04 7.03 7.05 3c0sA1 ASN 182 HD22 0.03 0.08 -0.02 -0.04 7.74 7.79 3c0sA1 VAL 183 H 0.17 0.29 0.12 -0.55 8.24 8.28 3c0sA1 VAL 183 HA 0.09 0.09 0.31 -0.75 4.13 3.87 3c0sA1 VAL 183 HB 0.08 -0.00 0.10 -0.04 2.12 2.26 3c0sA1 VAL 183 HG13 0.03 0.03 -0.13 -0.04 0.97 0.87 3c0sA1 VAL 183 HG23 0.08 0.02 0.06 -0.04 0.95 1.07 3c0sA1 GLU 184 H 0.09 0.10 -0.06 -0.55 8.60 8.18 3c0sA1 GLU 184 HA 0.05 0.16 0.51 -0.75 4.29 4.25 3c0sA1 GLU 184 HB2 0.06 -0.07 0.01 -0.04 2.09 2.05 3c0sA1 GLU 184 HB3 0.05 0.08 -0.00 -0.04 1.99 2.07 3c0sA1 GLU 184 HG2 0.05 0.10 0.03 -0.04 2.34 2.47 3c0sA1 GLU 184 HG3 0.07 -0.04 0.08 -0.04 2.34 2.42 3c0sA1 GLU 185 H 0.11 0.02 -0.33 -0.55 8.60 7.85 3c0sA1 GLU 185 HA 0.11 0.07 0.46 -0.75 4.29 4.18 3c0sA1 GLU 185 HB2 0.24 0.06 0.09 -0.04 2.09 2.44 3c0sA1 GLU 185 HB3 0.43 0.04 -0.01 -0.04 1.99 2.41 3c0sA1 GLU 185 HG2 0.18 0.04 0.02 -0.04 2.34 2.54 3c0sA1 GLU 185 HG3 0.11 -0.07 0.00 -0.04 2.34 2.34 3c0sA1 VAL 186 H 0.07 0.41 -0.19 -0.55 8.24 7.98 3c0sA1 VAL 186 HA -0.12 0.00 0.26 -0.75 4.13 3.52 3c0sA1 VAL 186 HB 0.03 0.05 0.00 -0.04 2.12 2.16 3c0sA1 VAL 186 HG13 -0.06 0.02 -0.32 -0.04 0.97 0.57 3c0sA1 VAL 186 HG23 0.01 0.00 -0.26 -0.04 0.95 0.67 3c0sA1 LEU 187 H 0.02 0.47 -0.23 -0.55 8.37 8.09 3c0sA1 LEU 187 HA -0.02 0.09 0.21 -0.75 4.35 3.87 3c0sA1 LEU 187 HB2 0.02 0.05 0.12 -0.04 1.64 1.80 3c0sA1 LEU 187 HB3 0.01 0.01 -0.06 -0.04 1.64 1.55 3c0sA1 LEU 187 HG 0.03 -0.02 -0.03 -0.04 1.64 1.58 3c0sA1 LEU 187 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.77 3c0sA1 LEU 187 HD23 0.02 0.02 -0.14 -0.04 0.89 0.75 3c0sA1 LYS 188 H 0.01 0.31 -0.26 -0.55 8.42 7.93 3c0sA1 LYS 188 HA -0.00 0.03 0.49 -0.75 4.32 4.09 3c0sA1 LYS 188 HB2 0.02 -0.05 0.07 -0.04 1.87 1.87 3c0sA1 LYS 188 HB3 0.03 0.09 0.15 -0.04 1.79 2.02 3c0sA1 LYS 188 HG2 0.04 -0.00 0.02 -0.04 1.46 1.47 3c0sA1 LYS 188 HG3 -0.00 0.06 -0.41 -0.04 1.46 1.07 3c0sA1 LYS 188 HD2 0.02 0.01 -0.06 -0.04 1.69 1.62 3c0sA1 LYS 188 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 3c0sA1 LYS 188 HE2 0.08 -0.02 -0.05 -0.04 2.99 2.96 3c0sA1 LYS 188 HE3 0.04 0.03 -0.08 -0.04 2.99 2.93 3c0sA1 ALA 189 H -0.06 0.42 -0.10 -0.55 8.40 8.11 3c0sA1 ALA 189 HA -0.05 -0.01 0.39 -0.75 4.34 3.91 3c0sA1 ALA 189 HB3 -0.21 0.00 0.04 -0.04 1.41 1.20 3c0sA1 ALA 190 H -0.07 0.75 -0.10 -0.55 8.40 8.43 3c0sA1 ALA 190 HA -0.07 -0.01 0.17 -0.75 4.34 3.68 3c0sA1 ALA 190 HB3 -0.10 0.10 -0.07 -0.04 1.41 1.29 3c0sA1 GLU 191 H -0.04 0.51 -0.15 -0.55 8.60 8.38 3c0sA1 GLU 191 HA -0.05 0.07 0.47 -0.75 4.29 4.03 3c0sA1 GLU 191 HB2 -0.02 0.06 0.12 -0.04 2.09 2.20 3c0sA1 GLU 191 HB3 -0.02 0.04 0.14 -0.04 1.99 2.10 3c0sA1 GLU 191 HG2 -0.02 -0.01 -0.16 -0.04 2.34 2.12 3c0sA1 GLU 191 HG3 -0.02 0.01 0.02 -0.04 2.34 2.31 3c0sA1 ALA 192 H -0.02 0.45 -0.19 -0.55 8.40 8.09 3c0sA1 ALA 192 HA -0.02 -0.01 0.46 -0.75 4.34 4.02 3c0sA1 ALA 192 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 3c0sA1 LEU 193 H -0.03 0.40 -0.29 -0.55 8.37 7.90 3c0sA1 LEU 193 HA -0.04 0.11 0.78 -0.75 4.35 4.44 3c0sA1 LEU 193 HB2 -0.03 0.08 -0.02 -0.04 1.64 1.63 3c0sA1 LEU 193 HB3 -0.05 0.02 -0.03 -0.04 1.64 1.54 3c0sA1 LEU 193 HG 0.00 -0.08 -0.13 -0.04 1.64 1.40 3c0sA1 LEU 193 HD13 0.03 -0.02 -0.18 -0.04 0.93 0.73 3c0sA1 LEU 193 HD23 -0.06 0.01 -0.09 -0.04 0.89 0.71 3c0sA1 GLY 194 H -0.05 0.19 -0.29 -0.55 8.43 7.72 3c0sA1 GLY 194 HA2 -0.07 -0.03 0.31 -0.51 4.01 3.71 3c0sA1 GLY 194 HA3 -0.06 -0.04 0.38 -0.51 4.01 3.77 3c0sA1 VAL 195 H -0.11 0.42 0.02 -0.55 8.24 8.02 3c0sA1 VAL 195 HA -0.19 0.27 0.96 -0.75 4.13 4.42 3c0sA1 VAL 195 HB -0.19 0.39 0.11 -0.04 2.12 2.39 3c0sA1 VAL 195 HG13 -0.10 0.03 -0.23 -0.04 0.97 0.62 3c0sA1 VAL 195 HG23 -0.11 -0.05 -0.18 -0.04 0.95 0.56 3c0sA1 PRO 196 HA -0.58 0.14 0.64 -0.51 4.44 4.12 3c0sA1 PRO 196 HB2 -2.60 -0.09 -0.13 -0.04 2.28 -0.57 3c0sA1 PRO 196 HB3 -2.42 0.03 -0.18 -0.04 2.02 -0.60 3c0sA1 PRO 196 HG2 -0.86 0.03 0.05 -0.04 2.03 1.21 3c0sA1 PRO 196 HG3 -0.57 0.08 0.15 -0.04 2.03 1.64 3c0sA1 PRO 196 HD2 -0.45 0.29 0.34 -0.04 3.68 3.82 3c0sA1 PRO 196 HD3 -0.32 0.18 0.28 -0.04 3.65 3.75 3c0sA1 VAL 197 H -0.44 0.25 0.12 -0.55 8.24 7.62 3c0sA1 VAL 197 HA -0.10 0.24 0.94 -0.75 4.13 4.45 3c0sA1 VAL 197 HB 0.05 0.02 0.07 -0.04 2.12 2.22 3c0sA1 VAL 197 HG13 0.05 -0.04 -0.30 -0.04 0.97 0.64 3c0sA1 VAL 197 HG23 -0.07 -0.00 -0.23 -0.04 0.95 0.61 3c0sA1 VAL 198 H 0.06 0.67 0.15 -0.55 8.24 8.57 3c0sA1 VAL 198 HA 0.32 0.19 0.58 -0.75 4.13 4.47 3c0sA1 VAL 198 HB -0.07 -0.10 -0.13 -0.04 2.12 1.78 3c0sA1 VAL 198 HG13 -0.35 0.00 -0.28 -0.04 0.97 0.30 3c0sA1 VAL 198 HG23 0.31 0.03 -0.22 -0.04 0.95 1.03 3c0sA1 VAL 199 H 0.12 0.32 0.15 -0.55 8.24 8.28 3c0sA1 VAL 199 HA 0.06 0.00 0.82 -0.75 4.13 4.26 3c0sA1 VAL 199 HB 0.07 0.08 0.07 -0.04 2.12 2.30 3c0sA1 VAL 199 HG13 -0.01 -0.03 -0.21 -0.04 0.97 0.68 3c0sA1 VAL 199 HG23 0.08 0.03 -0.17 -0.04 0.95 0.85 3c0sA1 ASP 200 H 0.07 0.16 0.14 -0.55 8.40 8.22 3c0sA1 ASP 200 HA 0.04 0.28 0.92 -0.75 4.63 5.11 3c0sA1 ASP 200 HB2 -0.09 0.14 -0.03 -0.04 2.71 2.69 3c0sA1 ASP 200 HB3 0.05 0.02 0.10 -0.04 2.70 2.82 3c0sA1 THR 201 H 0.05 0.65 0.27 -0.55 8.28 8.70 3c0sA1 THR 201 HA 0.13 0.07 0.15 -0.75 4.39 3.98 3c0sA1 THR 201 HB 0.09 -0.01 0.09 -0.04 4.32 4.45 3c0sA1 THR 201 HG23 0.08 0.10 0.03 -0.04 1.22 1.39 3c0sA1 LEU 202 H 0.01 0.08 -0.07 -0.55 8.37 7.85 3c0sA1 LEU 202 HA 0.07 0.08 0.20 -0.75 4.35 3.96 3c0sA1 LEU 202 HB2 0.01 0.10 -0.06 -0.04 1.64 1.65 3c0sA1 LEU 202 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.57 3c0sA1 LEU 202 HG 0.16 -0.01 -0.25 -0.04 1.64 1.50 3c0sA1 LEU 202 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 3c0sA1 LEU 202 HD23 0.11 0.01 -0.38 -0.04 0.89 0.59 3c0sA1 HIS 203 H 0.06 0.05 -0.25 -0.55 8.41 7.73 3c0sA1 HIS 203 HA 0.07 0.01 0.31 -0.75 4.63 4.27 3c0sA1 HIS 203 HB2 0.13 0.08 -0.08 -0.04 3.26 3.35 3c0sA1 HIS 203 HB3 0.11 -0.02 -0.47 -0.04 3.20 2.78 3c0sA1 HIS 203 HD2 0.11 -0.03 -0.11 -0.04 6.97 6.89 3c0sA1 HIS 203 HE1 0.37 0.05 -0.01 -0.04 7.75 8.11 3c0sA1 HIS 204 H 0.25 0.69 -0.17 -0.55 8.41 8.64 3c0sA1 HIS 204 HA 0.09 0.05 0.29 -0.75 4.63 4.31 3c0sA1 HIS 204 HB2 0.08 -0.02 0.03 -0.04 3.26 3.32 3c0sA1 HIS 204 HB3 0.07 0.05 0.06 -0.04 3.20 3.33 3c0sA1 HIS 204 HD2 0.06 -0.12 0.06 -0.04 6.97 6.92 3c0sA1 HIS 204 HE1 0.03 -0.19 -0.22 -0.04 7.75 7.32 3c0sA1 ALA 205 H 0.09 0.60 -0.10 -0.55 8.40 8.44 3c0sA1 ALA 205 HA -0.11 0.00 0.44 -0.75 4.34 3.91 3c0sA1 ALA 205 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 3c0sA1 LEU 206 H 0.04 0.42 -0.27 -0.55 8.37 8.01 3c0sA1 LEU 206 HA -0.01 0.00 0.49 -0.75 4.35 4.07 3c0sA1 LEU 206 HB2 0.05 0.06 0.13 -0.04 1.64 1.83 3c0sA1 LEU 206 HB3 0.00 0.02 0.09 -0.04 1.64 1.71 3c0sA1 LEU 206 HG 0.05 0.04 0.01 -0.04 1.64 1.69 3c0sA1 LEU 206 HD13 0.08 -0.05 -0.14 -0.04 0.93 0.78 3c0sA1 LEU 206 HD23 0.02 -0.02 0.01 -0.04 0.89 0.86 3c0sA1 ASN 207 H -0.03 0.32 -0.45 -0.55 8.53 7.82 3c0sA1 ASN 207 HA -0.03 0.09 0.78 -0.75 4.76 4.84 3c0sA1 ASN 207 HB2 -0.02 0.26 -0.35 -0.04 2.88 2.73 3c0sA1 ASN 207 HB3 0.02 0.14 0.04 -0.04 2.79 2.96 3c0sA1 ASN 207 HD21 -0.00 -0.18 -0.61 -0.04 7.03 6.19 3c0sA1 ASN 207 HD22 0.02 0.36 -0.38 -0.04 7.74 7.70 3c0sA1 PRO 208 HA -0.20 0.03 0.50 -0.51 4.44 4.26 3c0sA1 PRO 208 HB2 -0.13 0.02 -0.12 -0.04 2.28 2.01 3c0sA1 PRO 208 HB3 -0.60 0.05 0.02 -0.04 2.02 1.44 3c0sA1 PRO 208 HG2 -0.07 0.08 -0.01 -0.04 2.03 1.99 3c0sA1 PRO 208 HG3 -0.12 0.02 0.01 -0.04 2.03 1.91 3c0sA1 PRO 208 HD2 -0.06 0.02 0.04 -0.04 3.68 3.64 3c0sA1 PRO 208 HD3 -0.10 0.26 -0.30 -0.04 3.65 3.47 3c0sA1 GLY 209 H -0.00 0.13 -0.23 -0.55 8.43 7.78 3c0sA1 GLY 209 HA2 0.02 0.04 0.30 -0.51 4.01 3.86 3c0sA1 GLY 209 HA3 0.05 -0.10 0.63 -0.51 4.01 4.08 3c0sA1 ARG 210 H 0.05 0.06 0.22 -0.55 8.46 8.24 3c0sA1 ARG 210 HA 0.03 0.16 0.45 -0.75 4.34 4.22 3c0sA1 ARG 210 HB2 0.03 -0.04 0.11 -0.04 1.90 1.96 3c0sA1 ARG 210 HB3 0.03 0.03 0.09 -0.04 1.80 1.91 3c0sA1 ARG 210 HG2 0.02 0.03 0.01 -0.04 1.67 1.69 3c0sA1 ARG 210 HG3 0.02 0.01 -0.14 -0.04 1.67 1.52 3c0sA1 ARG 210 HD2 0.02 0.03 -0.00 -0.04 3.22 3.22 3c0sA1 ARG 210 HD3 0.01 0.01 -0.03 -0.04 3.22 3.17 3c0sA1 LEU 211 H 0.12 0.38 -0.14 -0.55 8.37 8.17 3c0sA1 LEU 211 HA 0.07 0.19 0.44 -0.75 4.35 4.30 3c0sA1 LEU 211 HB2 0.19 0.03 0.07 -0.04 1.64 1.89 3c0sA1 LEU 211 HB3 0.06 0.06 -0.08 -0.04 1.64 1.64 3c0sA1 LEU 211 HG 0.07 -0.17 0.00 -0.04 1.64 1.50 3c0sA1 LEU 211 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.86 3c0sA1 LEU 211 HD23 0.03 0.03 -0.14 -0.04 0.89 0.77 3c0sA1 PRO 212 HA 0.13 0.12 0.59 -0.51 4.44 4.78 3c0sA1 PRO 212 HB2 0.03 -0.19 -0.02 -0.04 2.28 2.06 3c0sA1 PRO 212 HB3 0.04 0.08 0.12 -0.04 2.02 2.22 3c0sA1 PRO 212 HG2 0.02 0.06 0.10 -0.04 2.03 2.17 3c0sA1 PRO 212 HG3 0.03 0.10 0.10 -0.04 2.03 2.23 3c0sA1 PRO 212 HD2 0.04 0.03 0.24 -0.04 3.68 3.95 3c0sA1 PRO 212 HD3 0.05 0.39 0.30 -0.04 3.65 4.34 3c0sA1 LEU 213 H 0.17 0.19 0.14 -0.55 8.37 8.32 3c0sA1 LEU 213 HA -0.27 0.06 0.27 -0.75 4.35 3.67 3c0sA1 LEU 213 HB2 0.19 0.02 0.11 -0.04 1.64 1.92 3c0sA1 LEU 213 HB3 0.06 0.00 0.12 -0.04 1.64 1.77 3c0sA1 LEU 213 HG -0.01 0.08 -0.22 -0.04 1.64 1.46 3c0sA1 LEU 213 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3c0sA1 LEU 213 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 3c0sA1 GLU 214 H 0.00 0.04 -0.21 -0.55 8.60 7.89 3c0sA1 GLU 214 HA -0.06 0.26 0.36 -0.75 4.29 4.09 3c0sA1 GLU 214 HB2 -0.02 -0.13 0.02 -0.04 2.09 1.93 3c0sA1 GLU 214 HB3 -0.04 0.11 -0.05 -0.04 1.99 1.96 3c0sA1 GLU 214 HG2 -0.03 0.06 0.02 -0.04 2.34 2.35 3c0sA1 GLU 214 HG3 -0.04 0.13 0.11 -0.04 2.34 2.50 3c0sA1 GLU 215 H -0.01 0.11 -0.22 -0.55 8.60 7.94 3c0sA1 GLU 215 HA -0.03 0.13 0.65 -0.75 4.29 4.29 3c0sA1 GLU 215 HB2 0.00 -0.02 0.09 -0.04 2.09 2.12 3c0sA1 GLU 215 HB3 0.01 0.03 0.04 -0.04 1.99 2.03 3c0sA1 GLU 215 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 3c0sA1 GLU 215 HG3 0.01 -0.01 -0.15 -0.04 2.34 2.15 3c0sA1 ALA 216 H -0.07 0.51 -0.15 -0.55 8.40 8.14 3c0sA1 ALA 216 HA -0.04 -0.02 0.50 -0.75 4.34 4.03 3c0sA1 ALA 216 HB3 -0.29 0.02 0.06 -0.04 1.41 1.16 3c0sA1 LEU 217 H -0.07 0.58 -0.11 -0.55 8.37 8.22 3c0sA1 LEU 217 HA 0.09 -0.00 0.19 -0.75 4.35 3.88 3c0sA1 LEU 217 HB2 -0.10 0.19 0.12 -0.04 1.64 1.81 3c0sA1 LEU 217 HB3 -0.09 0.03 0.04 -0.04 1.64 1.58 3c0sA1 LEU 217 HG -0.04 0.00 -0.01 -0.04 1.64 1.56 3c0sA1 LEU 217 HD13 -0.02 0.00 -0.22 -0.04 0.93 0.65 3c0sA1 LEU 217 HD23 0.10 -0.01 -0.05 -0.04 0.89 0.88 3c0sA1 ARG 218 H -0.05 0.22 -0.34 -0.55 8.46 7.73 3c0sA1 ARG 218 HA -0.12 0.06 0.33 -0.75 4.34 3.85 3c0sA1 ARG 218 HB2 -0.08 0.16 0.21 -0.04 1.90 2.14 3c0sA1 ARG 218 HB3 -0.03 -0.03 0.16 -0.04 1.80 1.85 3c0sA1 ARG 218 HG2 -0.02 0.00 -0.04 -0.04 1.67 1.58 3c0sA1 ARG 218 HG3 -0.07 0.02 0.07 -0.04 1.67 1.65 3c0sA1 ARG 218 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.13 3c0sA1 ARG 218 HD3 -0.04 -0.02 0.00 -0.04 3.22 3.13 3c0sA1 LEU 219 H 0.02 0.53 -0.16 -0.55 8.37 8.22 3c0sA1 LEU 219 HA 0.05 0.04 0.63 -0.75 4.35 4.32 3c0sA1 LEU 219 HB2 0.03 0.06 0.12 -0.04 1.64 1.81 3c0sA1 LEU 219 HB3 0.04 -0.07 -0.01 -0.04 1.64 1.56 3c0sA1 LEU 219 HG 0.02 0.13 0.06 -0.04 1.64 1.81 3c0sA1 LEU 219 HD13 0.02 -0.05 -0.06 -0.04 0.93 0.79 3c0sA1 LEU 219 HD23 0.02 -0.01 0.00 -0.04 0.89 0.87 3c0sA1 ALA 220 H 0.12 0.44 -0.19 -0.55 8.40 8.22 3c0sA1 ALA 220 HA 0.14 -0.03 0.37 -0.75 4.34 4.06 3c0sA1 ALA 220 HB3 0.24 0.02 0.06 -0.04 1.41 1.70 3c0sA1 PHE 221 H 0.39 0.42 -0.14 -0.55 8.34 8.47 3c0sA1 PHE 221 HA 0.18 -0.01 0.30 -0.75 4.62 4.33 3c0sA1 PHE 221 HB2 0.05 0.09 0.17 -0.04 3.15 3.42 3c0sA1 PHE 221 HB3 0.06 -0.01 -0.02 -0.04 3.06 3.05 3c0sA1 PHE 221 HD2 0.02 -0.00 0.01 -0.04 7.28 7.26 3c0sA1 PHE 221 HE2 -0.04 -0.06 -0.14 -0.04 7.38 7.11 3c0sA1 PHE 221 HZ -0.05 0.19 -0.22 -0.04 7.32 7.21 3c0sA1 PRO 222 HA 0.13 0.08 0.36 -0.51 4.44 4.50 3c0sA1 PRO 222 HB2 0.08 0.05 -0.03 -0.04 2.28 2.33 3c0sA1 PRO 222 HB3 0.07 -0.07 0.08 -0.04 2.02 2.06 3c0sA1 PRO 222 HG2 0.08 -0.01 0.09 -0.04 2.03 2.15 3c0sA1 PRO 222 HG3 0.11 -0.04 0.07 -0.04 2.03 2.12 3c0sA1 PRO 222 HD2 0.18 0.20 -0.35 -0.04 3.68 3.66 3c0sA1 PRO 222 HD3 0.25 0.08 0.12 -0.04 3.65 4.06 3c0sA1 THR 223 H 0.16 0.45 -0.56 -0.55 8.28 7.78 3c0sA1 THR 223 HA -0.05 0.06 0.45 -0.75 4.39 4.10 3c0sA1 THR 223 HB -0.21 0.06 0.13 -0.04 4.32 4.26 3c0sA1 THR 223 HG23 -0.01 -0.01 0.01 -0.04 1.22 1.18 3c0sA1 TRP 224 H 0.28 0.47 -0.19 -0.55 7.97 7.99 3c0sA1 TRP 224 HA -0.05 0.04 0.78 -0.75 4.62 4.64 3c0sA1 TRP 224 HB2 -0.14 0.18 0.08 -0.04 3.23 3.31 3c0sA1 TRP 224 HB3 -0.09 -0.02 -0.30 -0.04 3.23 2.77 3c0sA1 TRP 224 HD1 -0.09 0.24 0.04 -0.04 7.22 7.37 3c0sA1 TRP 224 HE1 -0.04 0.31 0.04 -0.04 10.20 10.47 3c0sA1 TRP 224 HE3 -0.05 -0.01 -0.11 -0.04 7.59 7.37 3c0sA1 TRP 224 HZ2 -0.05 -0.10 -0.50 -0.04 7.44 6.75 3c0sA1 TRP 224 HZ3 -0.02 0.08 -0.09 -0.04 7.13 7.06 3c0sA1 TRP 224 HH2 -0.03 -0.07 -0.17 -0.04 7.19 6.88 3c0sA1 ARG 225 H 0.06 0.16 0.09 -0.55 8.46 8.22 3c0sA1 ARG 225 HA 0.06 0.09 0.70 -0.75 4.34 4.42 3c0sA1 ARG 225 HB2 0.02 0.04 0.17 -0.04 1.90 2.09 3c0sA1 ARG 225 HB3 0.03 -0.03 -0.02 -0.04 1.80 1.74 3c0sA1 ARG 225 HG2 0.01 -0.00 0.07 -0.04 1.67 1.71 3c0sA1 ARG 225 HG3 -0.01 0.05 0.03 -0.04 1.67 1.70 3c0sA1 ARG 225 HD2 0.01 -0.06 0.02 -0.04 3.22 3.14 3c0sA1 ARG 225 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 3c0sA1 GLY 226 H 0.17 0.04 -0.07 -0.55 8.43 8.03 3c0sA1 GLY 226 HA2 0.04 0.11 0.61 -0.51 4.01 4.26 3c0sA1 GLY 226 HA3 0.08 -0.00 0.33 -0.51 4.01 3.91 3c0sA1 ARG 227 H -0.03 0.05 0.08 -0.55 8.46 8.01 3c0sA1 ARG 227 HA -0.20 0.17 0.60 -0.75 4.34 4.15 3c0sA1 ARG 227 HB2 -0.14 -0.04 0.09 -0.04 1.90 1.77 3c0sA1 ARG 227 HB3 -0.19 0.06 -0.03 -0.04 1.80 1.60 3c0sA1 ARG 227 HG2 -0.06 0.03 -0.04 -0.04 1.67 1.56 3c0sA1 ARG 227 HG3 -0.04 -0.08 0.03 -0.04 1.67 1.53 3c0sA1 ARG 227 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.10 3c0sA1 ARG 227 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 3c0sA1 PRO 228 HA -2.85 0.12 0.28 -0.51 4.44 1.49 3c0sA1 PRO 228 HB2 -0.98 -0.03 0.09 -0.04 2.28 1.31 3c0sA1 PRO 228 HB3 -1.12 0.03 0.07 -0.04 2.02 0.96 3c0sA1 PRO 228 HG2 -2.54 -0.00 0.09 -0.04 2.03 -0.47 3c0sA1 PRO 228 HG3 -0.83 0.19 0.13 -0.04 2.03 1.49 3c0sA1 PRO 228 HD2 -0.60 0.20 0.27 -0.04 3.68 3.51 3c0sA1 PRO 228 HD3 -0.43 0.24 0.28 -0.04 3.65 3.70 3c0sA1 VAL 230 HA 0.05 -0.13 0.33 -0.75 4.13 3.63 3c0sA1 VAL 230 HB 0.06 0.05 -0.05 -0.04 2.12 2.14 3c0sA1 VAL 230 HG13 0.09 -0.03 -0.14 -0.04 0.97 0.85 3c0sA1 VAL 230 HG23 0.06 -0.02 -0.11 -0.04 0.95 0.84 3c0sA1 HIS 231 H 0.10 0.55 0.34 -0.55 8.41 8.86 3c0sA1 HIS 231 HA -0.01 0.29 1.02 -0.75 4.63 5.18 3c0sA1 HIS 231 HB2 -0.03 -0.19 0.12 -0.04 3.26 3.12 3c0sA1 HIS 231 HB3 -0.07 -0.07 -0.05 -0.04 3.20 2.96 3c0sA1 HIS 231 HD2 0.02 0.26 -0.58 -0.04 6.97 6.63 3c0sA1 HIS 231 HE1 0.25 -0.01 -0.15 -0.04 7.75 7.79 3c0sA1 LEU 232 H 0.01 0.35 0.19 -0.55 8.37 8.38 3c0sA1 LEU 232 HA 0.05 0.00 0.98 -0.75 4.35 4.63 3c0sA1 LEU 232 HB2 0.12 0.10 -0.10 -0.04 1.64 1.72 3c0sA1 LEU 232 HB3 0.02 0.11 0.06 -0.04 1.64 1.80 3c0sA1 LEU 232 HG 0.03 -0.08 -0.37 -0.04 1.64 1.18 3c0sA1 LEU 232 HD13 0.15 -0.03 -0.11 -0.04 0.93 0.89 3c0sA1 LEU 232 HD23 0.15 0.03 -0.12 -0.04 0.89 0.91 3c0sA1 ALA 233 H -0.02 0.15 0.20 -0.55 8.40 8.19 3c0sA1 ALA 233 HA -0.13 0.24 0.75 -0.75 4.34 4.45 3c0sA1 ALA 233 HB3 -0.31 -0.00 -0.01 -0.04 1.41 1.05 3c0sA1 SER 234 H -0.04 0.26 0.14 -0.55 8.46 8.28 3c0sA1 SER 234 HA 0.03 0.13 0.79 -0.75 4.49 4.69 3c0sA1 SER 234 HB2 0.02 0.14 0.17 -0.04 3.95 4.24 3c0sA1 SER 234 HB3 0.04 0.12 0.14 -0.04 3.93 4.18 3c0sA1 GLN 235 H 0.05 0.10 0.10 -0.55 8.47 8.17 3c0sA1 GLN 235 HA 0.08 0.26 0.63 -0.75 4.36 4.57 3c0sA1 GLN 235 HB2 0.05 -0.01 0.09 -0.04 2.15 2.24 3c0sA1 GLN 235 HB3 0.04 -0.04 0.10 -0.04 2.02 2.07 3c0sA1 GLN 235 HG2 0.03 -0.03 -0.08 -0.04 2.40 2.28 3c0sA1 GLN 235 HG3 0.04 0.03 -0.52 -0.04 2.39 1.90 3c0sA1 GLN 235 HE21 0.04 0.27 -0.14 -0.04 6.97 7.10 3c0sA1 GLN 235 HE22 0.04 0.44 -0.11 -0.04 7.69 8.01 3c0sA1 ASP 236 H 0.08 0.66 0.09 -0.55 8.40 8.68 3c0sA1 ASP 236 HA 0.06 0.01 0.54 -0.75 4.63 4.49 3c0sA1 ASP 236 HB2 0.08 0.01 -0.72 -0.04 2.71 2.04 3c0sA1 ASP 236 HB3 0.05 -0.06 -0.09 -0.04 2.70 2.56 3c0sA1 PRO 237 HA 0.03 -0.01 0.34 -0.51 4.44 4.28 3c0sA1 PRO 237 HB2 0.02 0.03 -0.00 -0.04 2.28 2.29 3c0sA1 PRO 237 HB3 0.02 0.02 0.10 -0.04 2.02 2.12 3c0sA1 PRO 237 HG2 0.03 0.01 0.11 -0.04 2.03 2.13 3c0sA1 PRO 237 HG3 0.03 0.04 0.11 -0.04 2.03 2.16 3c0sA1 PRO 237 HD2 0.05 -0.02 0.29 -0.04 3.68 3.96 3c0sA1 PRO 237 HD3 0.04 0.40 0.30 -0.04 3.65 4.34 3c0sA1 LYS 238 H 0.02 0.10 0.14 -0.55 8.42 8.12 3c0sA1 LYS 238 HA 0.01 0.01 0.31 -0.75 4.32 3.89 3c0sA1 LYS 238 HB2 0.01 0.14 -0.08 -0.04 1.87 1.90 3c0sA1 LYS 238 HB3 0.01 -0.02 0.14 -0.04 1.79 1.88 3c0sA1 LYS 238 HG2 0.01 -0.10 -0.20 -0.04 1.46 1.13 3c0sA1 LYS 238 HG3 0.01 0.01 -0.06 -0.04 1.46 1.37 3c0sA1 LYS 238 HD2 0.01 0.01 0.04 -0.04 1.69 1.70 3c0sA1 LYS 238 HD3 0.01 0.01 0.07 -0.04 1.68 1.73 3c0sA1 LYS 238 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 3c0sA1 LYS 238 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 3c0sA1 LYS 239 H 0.02 0.39 -0.49 -0.55 8.42 7.78 3c0sA1 LYS 239 HA 0.01 0.11 0.62 -0.75 4.32 4.30 3c0sA1 LYS 239 HB2 0.02 0.07 -0.02 -0.04 1.87 1.90 3c0sA1 LYS 239 HB3 0.01 -0.14 0.11 -0.04 1.79 1.73 3c0sA1 LYS 239 HG2 0.02 0.24 -0.30 -0.04 1.46 1.38 3c0sA1 LYS 239 HG3 0.02 -0.07 -0.10 -0.04 1.46 1.27 3c0sA1 LYS 239 HD2 0.01 0.06 -0.28 -0.04 1.69 1.44 3c0sA1 LYS 239 HD3 0.01 -0.00 -0.10 -0.04 1.68 1.55 3c0sA1 LYS 239 HE2 0.01 -0.04 0.01 -0.04 2.99 2.92 3c0sA1 LYS 239 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.91 3c0sA1 ARG 240 H 0.00 0.05 0.10 -0.55 8.46 8.06 3c0sA1 ARG 240 HA 0.00 0.10 0.48 -0.75 4.34 4.16 3c0sA1 ARG 240 HB2 -0.00 -0.02 0.13 -0.04 1.90 1.97 3c0sA1 ARG 240 HB3 -0.00 -0.07 0.03 -0.04 1.80 1.71 3c0sA1 ARG 240 HG2 -0.01 0.19 -0.13 -0.04 1.67 1.68 3c0sA1 ARG 240 HG3 -0.01 -0.01 0.04 -0.04 1.67 1.65 3c0sA1 ARG 240 HD2 -0.03 0.00 -0.03 -0.04 3.22 3.12 3c0sA1 ARG 240 HD3 -0.02 -0.02 -0.00 -0.04 3.22 3.14 3c0sA1 PRO 241 HA 0.03 0.00 0.45 -0.51 4.44 4.41 3c0sA1 PRO 241 HB2 -0.00 0.02 0.12 -0.04 2.28 2.38 3c0sA1 PRO 241 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 3c0sA1 PRO 241 HG2 -0.01 0.04 0.10 -0.04 2.03 2.12 3c0sA1 PRO 241 HG3 0.00 0.07 0.10 -0.04 2.03 2.16 3c0sA1 PRO 241 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 3c0sA1 PRO 241 HD3 -0.00 0.12 0.24 -0.04 3.65 3.96 3c0sA1 GLY 242 H 0.06 0.13 0.16 -0.55 8.43 8.23 3c0sA1 GLY 242 HA2 0.15 -0.04 0.20 -0.51 4.01 3.81 3c0sA1 GLY 242 HA3 0.09 0.08 0.42 -0.51 4.01 4.08 3c0sA1 ALA 243 H 0.04 0.54 -0.27 -0.55 8.40 8.17 3c0sA1 ALA 243 HA -0.04 0.02 0.47 -0.75 4.34 4.03 3c0sA1 ALA 243 HB3 0.02 -0.00 0.03 -0.04 1.41 1.41 3c0sA1 HIS 244 H -0.03 0.11 0.17 -0.55 8.41 8.12 3c0sA1 HIS 244 HA 0.02 0.19 0.56 -0.75 4.63 4.65 3c0sA1 HIS 244 HB2 -0.00 -0.09 0.10 -0.04 3.26 3.24 3c0sA1 HIS 244 HB3 -0.01 0.14 0.05 -0.04 3.20 3.33 3c0sA1 HIS 244 HD2 0.05 0.12 -0.24 -0.04 6.97 6.86 3c0sA1 HIS 244 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 3c0sA1 ALA 245 H 0.09 0.72 0.21 -0.55 8.40 8.87 3c0sA1 ALA 245 HA 0.09 0.02 0.51 -0.75 4.34 4.21 3c0sA1 ALA 245 HB3 0.06 0.02 -0.14 -0.04 1.41 1.32 3c0sA1 PHE 246 H 0.20 0.14 0.16 -0.55 8.34 8.29 3c0sA1 PHE 246 HA 0.00 -0.06 0.49 -0.75 4.62 4.29 3c0sA1 PHE 246 HB2 -0.00 0.02 0.13 -0.04 3.15 3.25 3c0sA1 PHE 246 HB3 -0.00 0.01 0.10 -0.04 3.06 3.13 3c0sA1 PHE 246 HD2 -0.02 0.02 -0.15 -0.04 7.28 7.09 3c0sA1 PHE 246 HE2 -0.03 0.06 -0.09 -0.04 7.38 7.29 3c0sA1 PHE 246 HZ -0.04 0.02 -0.03 -0.04 7.32 7.23 3c0sA1 ARG 247 H 0.15 0.11 -0.05 -0.55 8.46 8.12 3c0sA1 ARG 247 HA -0.09 0.20 0.83 -0.75 4.34 4.52 3c0sA1 ARG 247 HB2 0.10 0.11 -0.06 -0.04 1.90 2.01 3c0sA1 ARG 247 HB3 0.15 -0.16 -0.00 -0.04 1.80 1.75 3c0sA1 ARG 247 HG2 0.04 -0.07 -0.20 -0.04 1.67 1.39 3c0sA1 ARG 247 HG3 -0.02 0.26 -0.03 -0.04 1.67 1.84 3c0sA1 ARG 247 HD2 0.01 0.09 -0.01 -0.04 3.22 3.28 3c0sA1 ARG 247 HD3 0.02 0.09 -0.14 -0.04 3.22 3.15 3c0sA1 VAL 248 H -0.07 0.86 0.27 -0.55 8.24 8.75 3c0sA1 VAL 248 HA 0.00 -0.13 0.68 -0.75 4.13 3.93 3c0sA1 VAL 248 HB -0.09 0.14 0.07 -0.04 2.12 2.20 3c0sA1 VAL 248 HG13 0.05 0.03 -0.22 -0.04 0.97 0.79 3c0sA1 VAL 248 HG23 -0.07 -0.03 -0.13 -0.04 0.95 0.68 3c0sA1 THR 249 H 0.04 0.03 0.13 -0.55 8.28 7.94 3c0sA1 THR 249 HA 0.05 0.21 0.64 -0.75 4.39 4.53 3c0sA1 THR 249 HB 0.06 -0.05 0.15 -0.04 4.32 4.43 3c0sA1 THR 249 HG23 0.04 0.04 0.09 -0.04 1.22 1.36 3c0sA1 ARG 250 H 0.07 0.20 0.16 -0.55 8.46 8.34 3c0sA1 ARG 250 HA 0.20 0.21 0.50 -0.75 4.34 4.49 3c0sA1 ARG 250 HB2 0.10 0.12 0.12 -0.04 1.90 2.20 3c0sA1 ARG 250 HB3 0.07 -0.05 0.18 -0.04 1.80 1.96 3c0sA1 ARG 250 HG2 0.06 -0.02 -0.06 -0.04 1.67 1.60 3c0sA1 ARG 250 HG3 0.08 -0.02 -0.55 -0.04 1.67 1.15 3c0sA1 ARG 250 HD2 0.07 0.02 -0.04 -0.04 3.22 3.23 3c0sA1 ARG 250 HD3 0.11 0.06 0.01 -0.04 3.22 3.36 3c0sA1 GLU 251 H 0.07 0.08 -0.10 -0.55 8.60 8.10 3c0sA1 GLU 251 HA 0.05 0.12 0.32 -0.75 4.29 4.03 3c0sA1 GLU 251 HB2 0.05 -0.04 0.10 -0.04 2.09 2.15 3c0sA1 GLU 251 HB3 0.04 0.06 0.04 -0.04 1.99 2.08 3c0sA1 GLU 251 HG2 0.03 0.04 0.03 -0.04 2.34 2.41 3c0sA1 GLU 251 HG3 0.03 0.06 0.01 -0.04 2.34 2.41 3c0sA1 ASP 252 H 0.09 0.02 -0.36 -0.55 8.40 7.60 3c0sA1 ASP 252 HA 0.08 0.04 0.27 -0.75 4.63 4.27 3c0sA1 ASP 252 HB2 0.09 -0.01 0.08 -0.04 2.71 2.83 3c0sA1 ASP 252 HB3 0.10 0.07 -0.09 -0.04 2.70 2.74 3c0sA1 TRP 253 H 0.27 0.53 -0.20 -0.55 7.97 8.02 3c0sA1 TRP 253 HA -0.00 0.04 0.43 -0.75 4.62 4.34 3c0sA1 TRP 253 HB2 -0.00 0.02 -0.01 -0.04 3.23 3.20 3c0sA1 TRP 253 HB3 -0.00 0.04 0.12 -0.04 3.23 3.34 3c0sA1 TRP 253 HD1 -0.01 -0.05 -0.07 -0.04 7.22 7.05 3c0sA1 TRP 253 HE1 -0.06 0.01 -0.06 -0.04 10.20 10.05 3c0sA1 TRP 253 HE3 -0.01 -0.10 0.01 -0.04 7.59 7.45 3c0sA1 TRP 253 HZ2 -0.23 0.06 -0.04 -0.04 7.44 7.18 3c0sA1 TRP 253 HZ3 -0.02 0.01 -0.09 -0.04 7.13 6.99 3c0sA1 TRP 253 HH2 -0.13 0.13 -0.08 -0.04 7.19 7.08 3c0sA1 GLU 254 H 0.10 0.56 -0.14 -0.55 8.60 8.57 3c0sA1 GLU 254 HA -0.28 0.05 0.42 -0.75 4.29 3.72 3c0sA1 GLU 254 HB2 0.00 0.04 0.18 -0.04 2.09 2.27 3c0sA1 GLU 254 HB3 -0.05 -0.04 0.04 -0.04 1.99 1.89 3c0sA1 GLU 254 HG2 -0.16 0.01 0.02 -0.04 2.34 2.18 3c0sA1 GLU 254 HG3 0.02 0.12 0.04 -0.04 2.34 2.48 3c0sA1 ARG 255 H 0.00 0.47 -0.13 -0.55 8.46 8.26 3c0sA1 ARG 255 HA -0.03 -0.00 0.22 -0.75 4.34 3.78 3c0sA1 ARG 255 HB2 0.04 0.13 0.14 -0.04 1.90 2.16 3c0sA1 ARG 255 HB3 0.02 -0.07 -0.01 -0.04 1.80 1.71 3c0sA1 ARG 255 HG2 0.01 -0.05 0.03 -0.04 1.67 1.63 3c0sA1 ARG 255 HG3 0.03 0.27 0.06 -0.04 1.67 1.98 3c0sA1 ARG 255 HD2 0.03 -0.02 -0.00 -0.04 3.22 3.18 3c0sA1 ARG 255 HD3 0.03 -0.06 -0.05 -0.04 3.22 3.10 3c0sA1 LEU 256 H 0.01 0.47 -0.16 -0.55 8.37 8.15 3c0sA1 LEU 256 HA 0.00 -0.03 0.53 -0.75 4.35 4.09 3c0sA1 LEU 256 HB2 0.10 -0.11 0.08 -0.04 1.64 1.67 3c0sA1 LEU 256 HB3 0.10 0.15 0.11 -0.04 1.64 1.96 3c0sA1 LEU 256 HG 0.05 0.09 -0.34 -0.04 1.64 1.39 3c0sA1 LEU 256 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 3c0sA1 LEU 256 HD23 0.25 -0.00 -0.13 -0.04 0.89 0.97 3c0sA1 LEU 257 H -0.31 0.60 -0.08 -0.55 8.37 8.03 3c0sA1 LEU 257 HA -0.26 0.06 0.43 -0.75 4.35 3.83 3c0sA1 LEU 257 HB2 -0.47 0.09 0.19 -0.04 1.64 1.41 3c0sA1 LEU 257 HB3 -0.34 -0.05 0.04 -0.04 1.64 1.25 3c0sA1 LEU 257 HG -1.60 0.06 0.02 -0.04 1.64 0.07 3c0sA1 LEU 257 HD13 -1.24 -0.03 -0.08 -0.04 0.93 -0.46 3c0sA1 LEU 257 HD23 -0.45 0.01 0.01 -0.04 0.89 0.42 3c0sA1 SER 258 H -0.13 0.39 -0.26 -0.55 8.46 7.91 3c0sA1 SER 258 HA -0.09 0.07 0.22 -0.75 4.49 3.94 3c0sA1 SER 258 HB2 -0.06 0.01 0.04 -0.04 3.95 3.90 3c0sA1 SER 258 HB3 -0.05 -0.08 0.02 -0.04 3.93 3.78 3c0sA1 ALA 259 H -0.07 0.31 -0.29 -0.55 8.40 7.80 3c0sA1 ALA 259 HA -0.06 -0.01 0.50 -0.75 4.34 4.02 3c0sA1 ALA 259 HB3 -0.03 -0.05 0.02 -0.04 1.41 1.31 3c0sA1 LEU 260 H -0.08 0.34 -0.26 -0.55 8.37 7.82 3c0sA1 LEU 260 HA -0.14 -0.01 0.26 -0.75 4.35 3.70 3c0sA1 LEU 260 HB2 -0.04 0.09 0.14 -0.04 1.64 1.78 3c0sA1 LEU 260 HB3 -0.00 0.10 0.02 -0.04 1.64 1.72 3c0sA1 LEU 260 HG 0.01 -0.01 -0.04 -0.04 1.64 1.56 3c0sA1 LEU 260 HD13 0.05 -0.01 -0.10 -0.04 0.93 0.83 3c0sA1 LEU 260 HD23 0.18 0.00 -0.06 -0.04 0.89 0.96 3c0sA1 PRO 261 HA -0.20 0.10 0.66 -0.51 4.44 4.49 3c0sA1 PRO 261 HB2 -0.40 0.00 0.03 -0.04 2.28 1.87 3c0sA1 PRO 261 HB3 -0.30 -0.03 0.11 -0.04 2.02 1.75 3c0sA1 PRO 261 HG2 -2.47 0.07 0.00 -0.04 2.03 -0.40 3c0sA1 PRO 261 HG3 -0.76 -0.02 -0.13 -0.04 2.03 1.08 3c0sA1 PRO 261 HD2 -0.80 0.09 0.18 -0.04 3.68 3.11 3c0sA1 PRO 261 HD3 -0.39 0.17 0.19 -0.04 3.65 3.59 3c0sA1 GLY 262 H -0.22 0.27 -0.13 -0.55 8.43 7.80 3c0sA1 GLY 262 HA2 0.02 0.03 0.14 -0.51 4.01 3.70 3c0sA1 GLY 262 HA3 0.13 0.06 0.47 -0.51 4.01 4.16 3c0sA1 PRO 263 HA 0.09 0.05 0.37 -0.51 4.44 4.44 3c0sA1 PRO 263 HB2 0.03 0.01 0.07 -0.04 2.28 2.35 3c0sA1 PRO 263 HB3 0.03 0.06 0.02 -0.04 2.02 2.09 3c0sA1 PRO 263 HG2 0.04 0.00 0.06 -0.04 2.03 2.08 3c0sA1 PRO 263 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 3c0sA1 PRO 263 HD2 0.12 0.11 0.16 -0.04 3.68 4.03 3c0sA1 PRO 263 HD3 0.07 0.08 0.20 -0.04 3.65 3.95 3c0sA1 ALA 264 H 0.08 0.21 0.28 -0.55 8.40 8.43 3c0sA1 ALA 264 HA -0.16 0.14 0.52 -0.75 4.34 4.08 3c0sA1 ALA 264 HB3 -0.00 0.03 -0.09 -0.04 1.41 1.30 3c0sA1 ASP 265 H -0.21 0.77 0.27 -0.55 8.40 8.68 3c0sA1 ASP 265 HA -0.01 0.09 0.99 -0.75 4.63 4.95 3c0sA1 ASP 265 HB2 -0.17 0.12 0.01 -0.04 2.71 2.63 3c0sA1 ASP 265 HB3 -0.05 -0.06 -0.11 -0.04 2.70 2.44 3c0sA1 VAL 266 H 0.04 0.81 0.25 -0.55 8.24 8.79 3c0sA1 VAL 266 HA 0.05 0.45 0.81 -0.75 4.13 4.68 3c0sA1 VAL 266 HB 0.11 0.08 0.09 -0.04 2.12 2.35 3c0sA1 VAL 266 HG13 0.11 -0.03 -0.11 -0.04 0.97 0.89 3c0sA1 VAL 266 HG23 0.19 -0.01 -0.26 -0.04 0.95 0.83 3c0sA1 VAL 268 HA -0.08 -0.09 0.34 -0.75 4.13 3.55 3c0sA1 VAL 268 HB -0.02 0.11 0.31 -0.04 2.12 2.47 3c0sA1 VAL 268 HG13 -0.11 -0.07 -0.22 -0.04 0.97 0.53 3c0sA1 VAL 268 HG23 -0.10 -0.01 -0.08 -0.04 0.95 0.73 3c0sA1 GLU 269 H -0.15 0.53 0.19 -0.55 8.60 8.63 3c0sA1 GLU 269 HA -0.12 0.20 1.00 -0.75 4.29 4.62 3c0sA1 GLU 269 HB2 -0.31 -0.11 0.09 -0.04 2.09 1.72 3c0sA1 GLU 269 HB3 -0.21 -0.05 0.06 -0.04 1.99 1.76 3c0sA1 GLU 269 HG2 -0.23 0.08 -0.09 -0.04 2.34 2.07 3c0sA1 GLU 269 HG3 -0.32 0.03 -0.12 -0.04 2.34 1.89 3c0sA1 ALA 270 H -0.10 0.40 0.17 -0.55 8.40 8.33 3c0sA1 ALA 270 HA -0.06 0.17 0.83 -0.75 4.34 4.53 3c0sA1 ALA 270 HB3 -0.15 0.04 -0.13 -0.04 1.41 1.12 3c0sA1 LYS 271 H -0.04 0.50 0.08 -0.55 8.42 8.40 3c0sA1 LYS 271 HA -0.05 0.07 0.39 -0.75 4.32 3.98 3c0sA1 LYS 271 HB2 0.09 -0.07 0.01 -0.04 1.87 1.86 3c0sA1 LYS 271 HB3 0.09 -0.02 0.06 -0.04 1.79 1.87 3c0sA1 LYS 271 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.42 3c0sA1 LYS 271 HG3 0.07 0.09 -0.07 -0.04 1.46 1.51 3c0sA1 LYS 271 HD2 0.10 -0.03 0.00 -0.04 1.69 1.72 3c0sA1 LYS 271 HD3 0.07 -0.06 0.01 -0.04 1.68 1.66 3c0sA1 LYS 271 HE2 0.01 -0.07 0.02 -0.04 2.99 2.91 3c0sA1 LYS 271 HE3 0.02 -0.05 0.06 -0.04 2.99 2.97 3c0sA1 GLY 272 H -0.66 0.56 -0.04 -0.55 8.43 7.74 3c0sA1 GLY 272 HA2 -0.91 0.02 0.45 -0.51 4.01 3.07 3c0sA1 GLY 272 HA3 -1.23 0.10 0.09 -0.51 4.01 2.47 3c0sA1 LYS 273 H -0.25 0.47 -0.27 -0.55 8.42 7.81 3c0sA1 LYS 273 HA -0.15 0.17 0.45 -0.75 4.32 4.04 3c0sA1 LYS 273 HB2 -0.30 -0.15 0.08 -0.04 1.87 1.45 3c0sA1 LYS 273 HB3 -0.24 0.24 0.28 -0.04 1.79 2.02 3c0sA1 LYS 273 HG2 -0.15 0.13 -0.22 -0.04 1.46 1.18 3c0sA1 LYS 273 HG3 -0.09 -0.11 -0.09 -0.04 1.46 1.13 3c0sA1 LYS 273 HD2 0.03 0.27 0.22 -0.04 1.69 2.16 3c0sA1 LYS 273 HD3 -0.06 0.02 0.20 -0.04 1.68 1.80 3c0sA1 LYS 273 HE2 -0.05 0.02 0.06 -0.04 2.99 2.97 3c0sA1 LYS 273 HE3 -0.03 -0.11 0.03 -0.04 2.99 2.84 3c0sA1 GLU 274 H -0.73 0.02 0.34 -0.55 8.60 7.68 3c0sA1 GLU 274 HA -0.92 0.19 0.50 -0.75 4.29 3.30 3c0sA1 GLU 274 HB2 -0.59 0.12 0.15 -0.04 2.09 1.73 3c0sA1 GLU 274 HB3 -1.54 -0.00 0.19 -0.04 1.99 0.60 3c0sA1 GLU 274 HG2 -0.20 0.09 -0.16 -0.04 2.34 2.03 3c0sA1 GLU 274 HG3 -0.54 0.00 0.05 -0.04 2.34 1.81 3c0sA1 GLN 275 H -0.30 0.59 -0.31 -0.55 8.47 7.91 3c0sA1 GLN 275 HA -0.05 0.16 0.71 -0.75 4.36 4.43 3c0sA1 GLN 275 HB2 -0.20 0.08 0.05 -0.04 2.15 2.04 3c0sA1 GLN 275 HB3 0.04 -0.03 0.11 -0.04 2.02 2.10 3c0sA1 GLN 275 HG2 0.01 0.03 -0.01 -0.04 2.40 2.39 3c0sA1 GLN 275 HG3 -0.10 -0.11 -0.05 -0.04 2.39 2.09 3c0sA1 GLN 275 HE21 0.19 -0.02 -0.02 -0.04 6.97 7.08 3c0sA1 GLN 275 HE22 0.19 0.01 -0.00 -0.04 7.69 7.85 3c0sA1 GLY 276 H -0.20 0.52 -0.55 -0.55 8.43 7.66 3c0sA1 GLY 276 HA2 -0.25 0.08 0.33 -0.51 4.01 3.65 3c0sA1 GLY 276 HA3 -0.19 0.08 0.21 -0.51 4.01 3.59 3c0sA1 LEU 277 H -0.07 0.10 -0.39 -0.55 8.37 7.47 3c0sA1 LEU 277 HA -0.15 0.17 0.93 -0.75 4.35 4.55 3c0sA1 LEU 277 HB2 -0.26 -0.02 -0.19 -0.04 1.64 1.13 3c0sA1 LEU 277 HB3 -0.24 -0.00 0.08 -0.04 1.64 1.44 3c0sA1 LEU 277 HG -0.64 0.18 -0.14 -0.04 1.64 0.99 3c0sA1 LEU 277 HD13 -0.67 -0.04 -0.11 -0.04 0.93 0.07 3c0sA1 LEU 277 HD23 -1.39 0.01 -0.05 -0.04 0.89 -0.58 3c0sA1 ALA 278 H -0.13 0.16 -0.00 -0.55 8.40 7.88 3c0sA1 ALA 278 HA -0.12 0.12 0.14 -0.75 4.34 3.73 3c0sA1 ALA 278 HB3 -0.02 0.04 0.09 -0.04 1.41 1.47