============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 13 0.840 75.714 27.079 90.989 -99.200 -91.000 HIS 17 0.900 77.743 28.296 73.799 -99.200 -91.000 PHE 21 1.000 77.916 13.909 66.716 -99.200 -91.000 TYR 22 0.840 79.130 19.454 72.332 -99.200 -91.000 PHE 32 1.000 76.242 2.879 86.953 -99.200 -91.000 PHE 36 1.000 72.925 0.992 91.762 -99.200 -91.000 PHE 40 1.000 69.494 -4.386 94.212 -99.200 -91.000 PHE 44 1.000 67.590 -8.678 96.845 -99.200 -91.000 TYR 45 0.840 65.842 -13.782 92.491 -99.200 -91.000 TYR 46 0.840 76.668 -15.093 89.818 -99.200 -91.000 TYR 54 0.840 75.379 -23.930 82.793 -99.200 -91.000 TYR 59 0.840 65.886 -20.722 90.980 -99.200 -91.000 PHE 66 1.000 58.019 -10.253 83.563 -99.200 -91.000 TRP 68 1.040 62.445 -13.614 80.484 -99.200 -91.000 TRP6 68 1.020 61.621 -11.873 79.108 -99.200 -91.000 HIS 74 0.900 74.097 -6.274 84.115 -99.200 -91.000 TRP 76 1.040 71.135 -7.139 73.911 -99.200 -91.000 TRP6 76 1.020 71.775 -6.666 71.683 -99.200 -91.000 HIS 88 0.900 80.982 11.746 76.777 -99.200 -91.000 PHE 90 1.000 84.406 7.807 68.308 -99.200 -91.000 TYR 93 0.840 90.756 14.319 68.560 -99.200 -91.000 PHE 98 1.000 90.927 17.159 73.357 -99.200 -91.000 TRP 106 1.040 89.969 14.141 77.289 -99.200 -91.000 TRP6 106 1.020 92.032 13.016 77.544 -99.200 -91.000 PHE 119 1.000 81.284 -1.612 86.722 -99.200 -91.000 TYR 124 0.840 83.055 -11.687 78.174 -99.200 -91.000 TRP 128 1.040 81.226 -22.197 86.549 -99.200 -91.000 TRP6 128 1.020 80.255 -24.358 86.659 -99.200 -91.000 TYR 133 0.840 87.310 -21.778 83.267 -99.200 -91.000 TRP 134 1.040 88.696 -22.405 79.176 -99.200 -91.000 TRP6 134 1.020 90.872 -23.356 79.083 -99.200 -91.000 TYR 171 0.840 88.253 -11.766 87.664 -99.200 -91.000 TYR 172 0.840 79.121 -11.287 93.288 -99.200 -91.000 HIS 175 0.900 80.163 -6.765 87.014 -99.200 -91.000 PHE 177 1.000 82.410 -3.236 98.708 -99.200 -91.000 TRP 181 1.040 80.936 2.554 96.778 -99.200 -91.000 TRP6 181 1.020 79.896 0.573 97.505 -99.200 -91.000 PHE 186 1.000 88.272 8.030 89.586 -99.200 -91.000 HIS 190 0.900 83.517 12.893 82.915 -99.200 -91.000 PHE 191 1.000 78.332 12.745 86.128 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2cA1 GLU 13 HA 0.00 0.01 0.19 -0.75 4.29 3.74 2d2cA1 GLU 13 HB2 0.00 0.00 -0.07 -0.04 2.09 1.98 2d2cA1 GLU 13 HB3 0.00 0.03 0.03 -0.04 1.99 2.00 2d2cA1 GLU 13 HG2 0.00 0.03 0.02 -0.04 2.34 2.35 2d2cA1 GLU 13 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 2d2cA1 ILE 14 H 0.00 -0.04 0.16 -0.55 8.25 7.82 2d2cA1 ILE 14 HA 0.00 0.17 0.78 -0.75 4.18 4.38 2d2cA1 ILE 14 HB 0.00 0.04 0.02 -0.04 1.89 1.90 2d2cA1 ILE 14 HG12 0.00 -0.01 -0.02 -0.04 1.49 1.42 2d2cA1 ILE 14 HG13 0.00 -0.05 0.11 -0.04 1.21 1.22 2d2cA1 ILE 14 HG23 0.00 -0.01 -0.10 -0.04 0.93 0.78 2d2cA1 ILE 14 HD13 0.00 0.04 -0.20 -0.04 0.88 0.68 2d2cA1 GLN 15 H 0.00 -0.09 0.10 -0.55 8.47 7.93 2d2cA1 GLN 15 HA 0.00 -0.09 0.37 -0.75 4.36 3.89 2d2cA1 GLN 15 HB2 0.00 0.07 -0.04 -0.04 2.15 2.15 2d2cA1 GLN 15 HB3 0.00 0.09 -0.20 -0.04 2.02 1.87 2d2cA1 GLN 15 HG2 0.00 -0.12 -0.17 -0.04 2.40 2.08 2d2cA1 GLN 15 HG3 0.00 -0.04 0.04 -0.04 2.39 2.35 2d2cA1 GLN 15 HE21 0.00 0.02 -0.02 -0.04 6.97 6.93 2d2cA1 GLN 15 HE22 0.00 -0.04 -0.01 -0.04 7.69 7.61 2d2cA1 ALA 16 H 0.00 0.04 0.10 -0.55 8.40 8.00 2d2cA1 ALA 16 HA 0.00 0.06 0.37 -0.75 4.34 4.02 2d2cA1 ALA 16 HB3 0.00 -0.04 0.16 -0.04 1.41 1.49 2d2cA1 LEU 17 H 0.00 -0.01 -0.04 -0.55 8.37 7.77 2d2cA1 LEU 17 HA 0.00 -0.02 0.19 -0.75 4.35 3.78 2d2cA1 LEU 17 HB2 0.00 0.53 0.47 -0.04 1.64 2.60 2d2cA1 LEU 17 HB3 0.00 -0.26 0.15 -0.04 1.64 1.49 2d2cA1 LEU 17 HG 0.00 -0.20 -0.43 -0.04 1.64 0.97 2d2cA1 LEU 17 HD13 0.00 0.10 0.00 -0.04 0.93 1.00 2d2cA1 LEU 17 HD23 0.00 -0.04 -0.07 -0.04 0.89 0.75 2d2cA1 ALA 18 H 0.00 0.24 -0.05 -0.55 8.40 8.05 2d2cA1 ALA 18 HA 0.01 0.12 0.70 -0.75 4.34 4.42 2d2cA1 ALA 18 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 2d2cA1 ASP 19 H 0.01 0.26 -0.76 -0.55 8.40 7.35 2d2cA1 ASP 19 HA 0.01 0.00 0.22 -0.75 4.63 4.10 2d2cA1 ASP 19 HB2 0.01 0.17 -0.32 -0.04 2.71 2.53 2d2cA1 ASP 19 HB3 0.01 -0.01 0.10 -0.04 2.70 2.76 2d2cA1 ASP 20 H 0.01 0.22 0.23 -0.55 8.40 8.32 2d2cA1 ASP 20 HA 0.01 0.03 0.41 -0.75 4.63 4.32 2d2cA1 ASP 20 HB2 0.00 -0.05 0.58 -0.04 2.71 3.20 2d2cA1 ASP 20 HB3 0.00 -0.05 0.13 -0.04 2.70 2.74 2d2cA1 VAL 21 H 0.01 0.19 0.07 -0.55 8.24 7.96 2d2cA1 VAL 21 HA 0.01 0.01 0.32 -0.75 4.13 3.72 2d2cA1 VAL 21 HB 0.02 0.10 -0.21 -0.04 2.12 2.00 2d2cA1 VAL 21 HG13 0.02 -0.06 0.08 -0.04 0.97 0.96 2d2cA1 VAL 21 HG23 0.01 -0.01 -0.15 -0.04 0.95 0.77 2d2cA1 THR 22 H 0.02 0.09 0.09 -0.55 8.28 7.93 2d2cA1 THR 22 HA 0.01 -0.05 0.33 -0.75 4.39 3.92 2d2cA1 THR 22 HB 0.02 -0.06 0.16 -0.04 4.32 4.39 2d2cA1 THR 22 HG23 0.04 0.00 0.03 -0.04 1.22 1.25 2d2cA1 SER 23 H -0.01 0.37 0.63 -0.55 8.46 8.91 2d2cA1 SER 23 HA 0.02 0.03 0.37 -0.75 4.49 4.15 2d2cA1 SER 23 HB2 -0.07 -0.15 0.15 -0.04 3.95 3.85 2d2cA1 SER 23 HB3 -0.09 -0.05 0.10 -0.04 3.93 3.86 2d2cA1 LYS 24 H -0.05 -0.06 -0.25 -0.55 8.42 7.51 2d2cA1 LYS 24 HA -0.16 -0.00 0.34 -0.75 4.32 3.74 2d2cA1 LYS 24 HB2 -0.04 0.02 0.02 -0.04 1.87 1.84 2d2cA1 LYS 24 HB3 -0.05 -0.04 0.08 -0.04 1.79 1.74 2d2cA1 LYS 24 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.35 2d2cA1 LYS 24 HG3 0.01 0.10 0.05 -0.04 1.46 1.57 2d2cA1 LYS 24 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 2d2cA1 LYS 24 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 2d2cA1 LYS 24 HE2 0.02 -0.01 -0.14 -0.04 2.99 2.81 2d2cA1 LYS 24 HE3 0.03 0.04 -0.15 -0.04 2.99 2.86 2d2cA1 TYR 25 H -0.14 0.09 0.18 -0.55 8.29 7.87 2d2cA1 TYR 25 HA -0.00 0.18 0.96 -0.75 4.56 4.94 2d2cA1 TYR 25 HB2 -0.00 -0.09 0.24 -0.04 3.06 3.17 2d2cA1 TYR 25 HB3 -0.00 0.13 -0.02 -0.04 2.98 3.05 2d2cA1 TYR 25 HD2 -0.00 0.03 0.06 -0.04 7.15 7.19 2d2cA1 TYR 25 HE2 -0.00 -0.03 0.05 -0.04 6.85 6.83 2d2cA1 VAL 26 H 0.07 0.09 -0.10 -0.55 8.24 7.74 2d2cA1 VAL 26 HA 0.06 -0.01 0.32 -0.75 4.13 3.74 2d2cA1 VAL 26 HB 0.05 0.09 -0.03 -0.04 2.12 2.18 2d2cA1 VAL 26 HG13 0.05 0.04 0.20 -0.04 0.97 1.22 2d2cA1 VAL 26 HG23 0.13 0.04 -0.37 -0.04 0.95 0.71 2d2cA1 PRO 27 HA 0.02 0.04 0.38 -0.51 4.44 4.37 2d2cA1 PRO 27 HB2 0.03 0.04 -0.00 -0.04 2.28 2.31 2d2cA1 PRO 27 HB3 0.01 0.00 0.10 -0.04 2.02 2.10 2d2cA1 PRO 27 HG2 0.02 0.03 0.05 -0.04 2.03 2.08 2d2cA1 PRO 27 HG3 0.02 0.02 0.04 -0.04 2.03 2.06 2d2cA1 PRO 27 HD2 0.03 0.13 0.16 -0.04 3.68 3.96 2d2cA1 PRO 27 HD3 0.03 0.09 0.15 -0.04 3.65 3.88 2d2cA1 PRO 28 HA 0.03 0.23 0.80 -0.51 4.44 4.98 2d2cA1 PRO 28 HB2 0.03 -0.06 0.14 -0.04 2.28 2.34 2d2cA1 PRO 28 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 2d2cA1 PRO 28 HG2 0.02 -0.01 0.21 -0.04 2.03 2.20 2d2cA1 PRO 28 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 2d2cA1 PRO 28 HD2 0.01 0.09 0.18 -0.04 3.68 3.91 2d2cA1 PRO 28 HD3 0.01 0.13 0.12 -0.04 3.65 3.87 2d2cA1 HIS 29 H 0.05 0.15 0.09 -0.55 8.41 8.15 2d2cA1 HIS 29 HA -0.02 0.09 0.30 -0.75 4.63 4.25 2d2cA1 HIS 29 HB2 -0.07 0.08 -0.51 -0.04 3.26 2.72 2d2cA1 HIS 29 HB3 -0.07 -0.41 0.10 -0.04 3.20 2.79 2d2cA1 HIS 29 HD2 -0.03 0.25 0.20 -0.04 6.97 7.35 2d2cA1 HIS 29 HE1 -0.02 0.02 0.11 -0.04 7.75 7.81 2d2cA1 VAL 30 H 0.18 0.16 -0.02 -0.55 8.24 8.01 2d2cA1 VAL 30 HA 0.02 0.14 0.65 -0.75 4.13 4.18 2d2cA1 VAL 30 HB -0.01 -0.03 0.12 -0.04 2.12 2.17 2d2cA1 VAL 30 HG13 0.01 -0.01 -0.02 -0.04 0.97 0.92 2d2cA1 VAL 30 HG23 -0.10 -0.00 -0.23 -0.04 0.95 0.57 2d2cA1 ASN 31 H 0.07 0.31 0.10 -0.55 8.53 8.46 2d2cA1 ASN 31 HA 0.14 0.10 0.48 -0.75 4.76 4.73 2d2cA1 ASN 31 HB2 0.50 -0.13 0.08 -0.04 2.88 3.30 2d2cA1 ASN 31 HB3 0.19 0.14 -0.05 -0.04 2.79 3.03 2d2cA1 ASN 31 HD21 -0.08 0.05 -0.15 -0.04 7.03 6.80 2d2cA1 ASN 31 HD22 0.10 0.08 -0.10 -0.04 7.74 7.77 2d2cA1 ILE 32 H 0.23 -0.00 0.15 -0.55 8.25 8.08 2d2cA1 ILE 32 HA 0.17 0.34 1.14 -0.75 4.18 5.07 2d2cA1 ILE 32 HB 0.17 -0.06 0.05 -0.04 1.89 2.00 2d2cA1 ILE 32 HG12 0.09 0.09 -0.14 -0.04 1.49 1.50 2d2cA1 ILE 32 HG13 0.10 -0.12 -0.30 -0.04 1.21 0.85 2d2cA1 ILE 32 HG23 0.13 0.02 -0.15 -0.04 0.93 0.89 2d2cA1 ILE 32 HD13 0.07 0.01 -0.05 -0.04 0.88 0.87 2d2cA1 PHE 33 H 0.31 0.00 0.13 -0.55 8.34 8.23 2d2cA1 PHE 33 HA 0.04 0.07 0.36 -0.75 4.62 4.33 2d2cA1 PHE 33 HB2 -0.10 -0.03 0.20 -0.04 3.15 3.17 2d2cA1 PHE 33 HB3 -0.16 -0.02 0.03 -0.04 3.06 2.87 2d2cA1 PHE 33 HD2 -0.01 -0.03 0.01 -0.04 7.28 7.21 2d2cA1 PHE 33 HE2 0.05 0.01 -0.03 -0.04 7.38 7.38 2d2cA1 PHE 33 HZ 0.04 0.02 -0.01 -0.04 7.32 7.33 2d2cA1 TYR 34 H -0.00 0.03 -0.09 -0.55 8.29 7.68 2d2cA1 TYR 34 HA 0.18 -0.07 0.30 -0.75 4.56 4.21 2d2cA1 TYR 34 HB2 0.11 0.06 -0.15 -0.04 3.06 3.04 2d2cA1 TYR 34 HB3 0.12 0.04 -0.06 -0.04 2.98 3.03 2d2cA1 TYR 34 HD2 0.12 -0.06 -0.10 -0.04 7.15 7.08 2d2cA1 TYR 34 HE2 0.07 0.00 -0.02 -0.04 6.85 6.86 2d2cA1 CYS 35 H 0.18 -0.15 0.14 -0.55 8.50 8.12 2d2cA1 CYS 35 HA 0.08 0.04 0.40 -0.75 4.58 4.35 2d2cA1 CYS 35 HB2 0.08 0.72 -0.21 -0.04 2.97 3.52 2d2cA1 CYS 35 HB3 0.02 -0.13 0.03 -0.04 2.97 2.84 2d2cA1 LEU 36 H 0.04 0.00 0.13 -0.55 8.37 7.98 2d2cA1 LEU 36 HA -0.02 0.07 0.38 -0.75 4.35 4.02 2d2cA1 LEU 36 HB2 0.10 -0.02 0.02 -0.04 1.64 1.70 2d2cA1 LEU 36 HB3 -0.01 0.19 0.13 -0.04 1.64 1.90 2d2cA1 LEU 36 HG -0.10 0.02 -0.06 -0.04 1.64 1.46 2d2cA1 LEU 36 HD13 -0.09 -0.00 0.02 -0.04 0.93 0.82 2d2cA1 LEU 36 HD23 -0.07 0.02 -0.06 -0.04 0.89 0.74 2d2cA1 GLY 37 H 0.10 -0.05 -0.33 -0.55 8.43 7.61 2d2cA1 GLY 37 HA2 -1.00 0.11 0.39 -0.51 4.01 3.00 2d2cA1 GLY 37 HA3 -0.28 0.07 0.28 -0.51 4.01 3.57 2d2cA1 GLY 38 H -0.03 0.15 -0.06 -0.55 8.43 7.94 2d2cA1 GLY 38 HA2 -0.07 0.05 0.37 -0.51 4.01 3.85 2d2cA1 GLY 38 HA3 -0.05 0.07 0.30 -0.51 4.01 3.82 2d2cA1 ILE 39 H -0.04 0.42 -0.24 -0.55 8.25 7.85 2d2cA1 ILE 39 HA -0.03 -0.01 0.31 -0.75 4.18 3.69 2d2cA1 ILE 39 HB -0.04 -0.02 0.19 -0.04 1.89 1.98 2d2cA1 ILE 39 HG12 -0.01 0.21 -0.29 -0.04 1.49 1.35 2d2cA1 ILE 39 HG13 -0.02 -0.03 -0.14 -0.04 1.21 0.98 2d2cA1 ILE 39 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 2d2cA1 ILE 39 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.78 2d2cA1 THR 40 H -0.09 1.30 0.07 -0.55 8.28 9.01 2d2cA1 THR 40 HA -0.05 -0.07 0.37 -0.75 4.39 3.89 2d2cA1 THR 40 HB -0.16 0.09 0.18 -0.04 4.32 4.39 2d2cA1 THR 40 HG23 -0.08 0.00 -0.10 -0.04 1.22 1.00 2d2cA1 LEU 41 H -0.07 0.52 -0.13 -0.55 8.37 8.14 2d2cA1 LEU 41 HA -0.00 -0.05 0.30 -0.75 4.35 3.84 2d2cA1 LEU 41 HB2 0.04 -0.03 0.10 -0.04 1.64 1.71 2d2cA1 LEU 41 HB3 -0.03 0.22 0.23 -0.04 1.64 2.01 2d2cA1 LEU 41 HG 0.03 -0.10 -0.09 -0.04 1.64 1.44 2d2cA1 LEU 41 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 2d2cA1 LEU 41 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.68 2d2cA1 THR 42 H -0.02 0.72 -0.03 -0.55 8.28 8.41 2d2cA1 THR 42 HA 0.01 -0.06 0.38 -0.75 4.39 3.96 2d2cA1 THR 42 HB -0.01 0.10 0.26 -0.04 4.32 4.63 2d2cA1 THR 42 HG23 -0.01 -0.03 -0.10 -0.04 1.22 1.04 2d2cA1 CYS 43 H -0.00 0.41 0.03 -0.55 8.50 8.39 2d2cA1 CYS 43 HA -0.01 -0.08 0.34 -0.75 4.58 4.07 2d2cA1 CYS 43 HB2 -0.01 0.09 0.07 -0.04 2.97 3.08 2d2cA1 CYS 43 HB3 -0.01 -0.04 0.17 -0.04 2.97 3.05 2d2cA1 PHE 44 H 0.12 0.86 -0.70 -0.55 8.34 8.07 2d2cA1 PHE 44 HA -0.12 -0.00 0.57 -0.75 4.62 4.31 2d2cA1 PHE 44 HB2 -0.11 -0.05 0.14 -0.04 3.15 3.09 2d2cA1 PHE 44 HB3 -0.07 0.26 0.31 -0.04 3.06 3.53 2d2cA1 PHE 44 HD2 -0.18 -0.00 -0.04 -0.04 7.28 7.03 2d2cA1 PHE 44 HE2 -0.24 0.02 -0.05 -0.04 7.38 7.06 2d2cA1 PHE 44 HZ 0.09 0.10 -0.02 -0.04 7.32 7.45 2d2cA1 LEU 45 H 0.17 0.49 0.24 -0.55 8.37 8.72 2d2cA1 LEU 45 HA -0.11 -0.02 0.40 -0.75 4.35 3.87 2d2cA1 LEU 45 HB2 0.01 0.10 0.08 -0.04 1.64 1.79 2d2cA1 LEU 45 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.66 2d2cA1 LEU 45 HG 0.31 -0.04 0.10 -0.04 1.64 1.97 2d2cA1 LEU 45 HD13 0.03 0.03 0.00 -0.04 0.93 0.95 2d2cA1 LEU 45 HD23 -0.06 -0.00 0.03 -0.04 0.89 0.81 2d2cA1 ILE 46 H -0.08 0.24 -1.16 -0.55 8.25 6.71 2d2cA1 ILE 46 HA -0.03 0.04 0.61 -0.75 4.18 4.04 2d2cA1 ILE 46 HB -0.05 0.35 0.10 -0.04 1.89 2.26 2d2cA1 ILE 46 HG12 -0.03 -0.02 -0.04 -0.04 1.49 1.36 2d2cA1 ILE 46 HG13 -0.02 0.04 -0.22 -0.04 1.21 0.96 2d2cA1 ILE 46 HG23 -0.02 -0.03 -0.10 -0.04 0.93 0.75 2d2cA1 ILE 46 HD13 -0.02 -0.02 -0.05 -0.04 0.88 0.75 2d2cA1 GLN 47 H -0.22 0.58 0.16 -0.55 8.47 8.45 2d2cA1 GLN 47 HA 0.08 -0.03 0.58 -0.75 4.36 4.24 2d2cA1 GLN 47 HB2 -0.31 0.15 0.34 -0.04 2.15 2.29 2d2cA1 GLN 47 HB3 -0.37 -0.01 -0.00 -0.04 2.02 1.60 2d2cA1 GLN 47 HG2 -0.35 -0.02 0.04 -0.04 2.40 2.03 2d2cA1 GLN 47 HG3 -0.56 -0.04 0.07 -0.04 2.39 1.82 2d2cA1 GLN 47 HE21 -0.04 -0.07 -0.03 -0.04 6.97 6.79 2d2cA1 GLN 47 HE22 0.28 -0.07 0.09 -0.04 7.69 7.95 2d2cA1 PHE 48 H -0.44 0.66 0.09 -0.55 8.34 8.09 2d2cA1 PHE 48 HA -0.31 0.08 0.42 -0.75 4.62 4.06 2d2cA1 PHE 48 HB2 -0.88 0.00 0.02 -0.04 3.15 2.25 2d2cA1 PHE 48 HB3 -0.30 -0.02 0.06 -0.04 3.06 2.76 2d2cA1 PHE 48 HD2 -0.03 0.02 -0.17 -0.04 7.28 7.06 2d2cA1 PHE 48 HE2 -0.17 0.02 -0.00 -0.04 7.38 7.18 2d2cA1 PHE 48 HZ -0.21 -0.01 0.01 -0.04 7.32 7.08 2d2cA1 ALA 49 H 0.06 0.25 -0.52 -0.55 8.40 7.64 2d2cA1 ALA 49 HA 0.17 0.05 0.46 -0.75 4.34 4.26 2d2cA1 ALA 49 HB3 0.04 0.01 0.15 -0.04 1.41 1.57 2d2cA1 THR 50 H -0.03 0.35 0.07 -0.55 8.28 8.12 2d2cA1 THR 50 HA -0.13 -0.06 0.27 -0.75 4.39 3.72 2d2cA1 THR 50 HB -0.02 -0.02 -0.01 -0.04 4.32 4.23 2d2cA1 THR 50 HG23 -0.01 0.03 0.17 -0.04 1.22 1.37 2d2cA1 GLY 51 H 0.02 0.28 -0.37 -0.55 8.43 7.81 2d2cA1 GLY 51 HA2 -0.55 -0.12 0.28 -0.51 4.01 3.11 2d2cA1 GLY 51 HA3 -0.08 0.20 0.36 -0.51 4.01 3.98 2d2cA1 PHE 52 H -0.14 0.55 0.03 -0.55 8.34 8.23 2d2cA1 PHE 52 HA -0.20 -0.07 0.44 -0.75 4.62 4.03 2d2cA1 PHE 52 HB2 -0.55 -0.03 0.23 -0.04 3.15 2.75 2d2cA1 PHE 52 HB3 -0.39 0.26 0.41 -0.04 3.06 3.29 2d2cA1 PHE 52 HD2 -0.13 -0.03 0.01 -0.04 7.28 7.09 2d2cA1 PHE 52 HE2 -0.07 -0.02 -0.08 -0.04 7.38 7.17 2d2cA1 PHE 52 HZ -0.41 -0.02 -0.06 -0.04 7.32 6.78 2d2cA1 ALA 53 H -0.41 0.63 -0.15 -0.55 8.40 7.93 2d2cA1 ALA 53 HA -1.26 -0.09 0.29 -0.75 4.34 2.53 2d2cA1 ALA 53 HB3 -0.37 0.03 -0.04 -0.04 1.41 0.99 2d2cA1 MET 54 H -0.30 0.79 -0.85 -0.55 8.47 7.57 2d2cA1 MET 54 HA -0.20 0.03 0.90 -0.75 4.52 4.50 2d2cA1 MET 54 HB2 -0.17 0.24 0.12 -0.04 2.15 2.31 2d2cA1 MET 54 HB3 -0.06 -0.21 0.09 -0.04 2.03 1.81 2d2cA1 MET 54 HG2 -0.14 -0.13 -0.08 -0.04 2.63 2.24 2d2cA1 MET 54 HG3 -0.24 0.42 -0.06 -0.04 2.56 2.63 2d2cA1 MET 54 HE3 -0.72 0.06 -0.22 -0.04 2.10 1.18 2d2cA1 THR 55 H -0.06 1.25 0.40 -0.55 8.28 9.32 2d2cA1 THR 55 HA 0.25 -0.01 0.42 -0.75 4.39 4.29 2d2cA1 THR 55 HB 0.31 -0.05 0.14 -0.04 4.32 4.68 2d2cA1 THR 55 HG23 0.21 0.15 0.23 -0.04 1.22 1.76 2d2cA1 PHE 56 H 0.04 0.13 -0.91 -0.55 8.34 7.04 2d2cA1 PHE 56 HA -0.04 0.10 0.58 -0.75 4.62 4.51 2d2cA1 PHE 56 HB2 -0.57 0.20 -0.00 -0.04 3.15 2.74 2d2cA1 PHE 56 HB3 -0.55 -0.04 -0.06 -0.04 3.06 2.37 2d2cA1 PHE 56 HD2 -0.10 -0.04 -0.18 -0.04 7.28 6.92 2d2cA1 PHE 56 HE2 0.16 -0.02 -0.05 -0.04 7.38 7.43 2d2cA1 PHE 56 HZ 0.13 -0.03 -0.03 -0.04 7.32 7.35 2d2cA1 TYR 57 H 0.08 0.44 -0.04 -0.55 8.29 8.22 2d2cA1 TYR 57 HA -0.08 0.19 0.94 -0.75 4.56 4.86 2d2cA1 TYR 57 HB2 -0.04 0.02 0.08 -0.04 3.06 3.09 2d2cA1 TYR 57 HB3 -0.13 -0.06 0.03 -0.04 2.98 2.78 2d2cA1 TYR 57 HD2 -0.07 0.20 -0.17 -0.04 7.15 7.06 2d2cA1 TYR 57 HE2 -0.03 -0.03 -0.04 -0.04 6.85 6.71 2d2cA1 TYR 58 H 0.23 0.61 0.17 -0.55 8.29 8.76 2d2cA1 TYR 58 HA 0.03 0.01 0.44 -0.75 4.56 4.29 2d2cA1 TYR 58 HB2 0.05 0.00 0.01 -0.04 3.06 3.09 2d2cA1 TYR 58 HB3 0.17 0.04 0.00 -0.04 2.98 3.15 2d2cA1 TYR 58 HD2 0.35 0.01 -0.10 -0.04 7.15 7.37 2d2cA1 TYR 58 HE2 0.19 -0.00 -0.13 -0.04 6.85 6.87 2d2cA1 LYS 59 H -0.47 0.09 0.09 -0.55 8.42 7.58 2d2cA1 LYS 59 HA -0.39 0.31 0.86 -0.75 4.32 4.34 2d2cA1 LYS 59 HB2 -0.26 -0.16 0.25 -0.04 1.87 1.65 2d2cA1 LYS 59 HB3 -0.25 -0.07 0.07 -0.04 1.79 1.50 2d2cA1 LYS 59 HG2 -0.14 0.08 -0.16 -0.04 1.46 1.19 2d2cA1 LYS 59 HG3 -0.12 0.22 -0.22 -0.04 1.46 1.30 2d2cA1 LYS 59 HD2 -0.08 -0.11 0.01 -0.04 1.69 1.46 2d2cA1 LYS 59 HD3 -0.10 -0.07 -0.02 -0.04 1.68 1.45 2d2cA1 LYS 59 HE2 -0.08 0.01 -0.04 -0.04 2.99 2.84 2d2cA1 LYS 59 HE3 -0.11 0.21 0.01 -0.04 2.99 3.06 2d2cA1 PRO 60 HA -0.32 0.12 0.40 -0.51 4.44 4.13 2d2cA1 PRO 60 HB2 -0.19 -0.03 0.12 -0.04 2.28 2.13 2d2cA1 PRO 60 HB3 0.12 0.04 0.03 -0.04 2.02 2.16 2d2cA1 PRO 60 HG2 -0.43 -0.02 0.06 -0.04 2.03 1.59 2d2cA1 PRO 60 HG3 -1.05 0.07 0.03 -0.04 2.03 1.04 2d2cA1 PRO 60 HD2 -0.41 0.16 0.16 -0.04 3.68 3.56 2d2cA1 PRO 60 HD3 -0.50 0.22 -0.21 -0.04 3.65 3.12 2d2cA1 THR 61 H -0.34 0.63 0.34 -0.55 8.28 8.36 2d2cA1 THR 61 HA -0.16 0.13 0.77 -0.75 4.39 4.39 2d2cA1 THR 61 HB -0.21 0.09 -0.33 -0.04 4.32 3.83 2d2cA1 THR 61 HG23 -0.24 -0.00 -0.21 -0.04 1.22 0.73 2d2cA1 VAL 62 H -0.11 0.09 0.12 -0.55 8.24 7.80 2d2cA1 VAL 62 HA -0.06 0.15 0.41 -0.75 4.13 3.88 2d2cA1 VAL 62 HB 0.07 0.09 0.04 -0.04 2.12 2.27 2d2cA1 VAL 62 HG13 0.02 0.01 0.12 -0.04 0.97 1.08 2d2cA1 VAL 62 HG23 -0.04 -0.15 0.18 -0.04 0.95 0.90 2d2cA1 THR 63 H -0.10 0.02 0.02 -0.55 8.28 7.68 2d2cA1 THR 63 HA -0.05 0.05 0.35 -0.75 4.39 3.99 2d2cA1 THR 63 HB -0.08 0.07 0.01 -0.04 4.32 4.28 2d2cA1 THR 63 HG23 -0.04 -0.00 0.09 -0.04 1.22 1.22 2d2cA1 GLU 64 H -0.25 -0.03 -0.23 -0.55 8.60 7.54 2d2cA1 GLU 64 HA -0.24 0.08 0.52 -0.75 4.29 3.90 2d2cA1 GLU 64 HB2 -0.23 -0.00 0.14 -0.04 2.09 1.95 2d2cA1 GLU 64 HB3 -0.18 0.02 0.06 -0.04 1.99 1.85 2d2cA1 GLU 64 HG2 -0.09 0.07 -0.04 -0.04 2.34 2.23 2d2cA1 GLU 64 HG3 -0.11 -0.01 -0.09 -0.04 2.34 2.09 2d2cA1 ALA 65 H -0.34 0.20 0.19 -0.55 8.40 7.90 2d2cA1 ALA 65 HA -0.22 0.01 0.46 -0.75 4.34 3.84 2d2cA1 ALA 65 HB3 -0.49 0.07 0.11 -0.04 1.41 1.06 2d2cA1 TYR 66 H -0.44 0.35 0.44 -0.55 8.29 8.09 2d2cA1 TYR 66 HA 0.18 0.12 0.54 -0.75 4.56 4.64 2d2cA1 TYR 66 HB2 0.88 0.13 0.25 -0.04 3.06 4.28 2d2cA1 TYR 66 HB3 0.49 0.05 0.31 -0.04 2.98 3.79 2d2cA1 TYR 66 HD2 0.26 0.06 -0.01 -0.04 7.15 7.41 2d2cA1 TYR 66 HE2 0.12 -0.03 -0.02 -0.04 6.85 6.89 2d2cA1 ALA 67 H 0.05 0.52 0.05 -0.55 8.40 8.47 2d2cA1 ALA 67 HA -0.04 0.02 0.36 -0.75 4.34 3.92 2d2cA1 ALA 67 HB3 0.02 0.00 0.07 -0.04 1.41 1.47 2d2cA1 SER 68 H -0.05 0.18 -1.23 -0.55 8.46 6.82 2d2cA1 SER 68 HA 0.07 0.11 0.59 -0.75 4.49 4.51 2d2cA1 SER 68 HB2 -0.03 0.09 0.09 -0.04 3.95 4.06 2d2cA1 SER 68 HB3 -0.10 -0.18 0.00 -0.04 3.93 3.62 2d2cA1 VAL 69 H 0.04 0.63 0.19 -0.55 8.24 8.55 2d2cA1 VAL 69 HA 0.10 0.03 0.47 -0.75 4.13 3.97 2d2cA1 VAL 69 HB 0.01 0.08 0.15 -0.04 2.12 2.31 2d2cA1 VAL 69 HG13 0.05 -0.03 -0.02 -0.04 0.97 0.93 2d2cA1 VAL 69 HG23 0.16 0.09 0.03 -0.04 0.95 1.19 2d2cA1 GLN 70 H -0.13 0.59 -0.14 -0.55 8.47 8.25 2d2cA1 GLN 70 HA -0.07 -0.02 0.39 -0.75 4.36 3.91 2d2cA1 GLN 70 HB2 -0.12 0.18 0.02 -0.04 2.15 2.19 2d2cA1 GLN 70 HB3 -0.10 -0.04 0.03 -0.04 2.02 1.87 2d2cA1 GLN 70 HG2 -0.35 -0.06 0.03 -0.04 2.40 1.98 2d2cA1 GLN 70 HG3 -0.68 0.21 -0.01 -0.04 2.39 1.86 2d2cA1 GLN 70 HE21 0.07 -0.01 -0.00 -0.04 6.97 6.98 2d2cA1 GLN 70 HE22 -0.08 -0.02 0.00 -0.04 7.69 7.55 2d2cA1 TYR 71 H 0.10 0.22 -0.80 -0.55 8.29 7.26 2d2cA1 TYR 71 HA -0.04 -0.04 0.30 -0.75 4.56 4.03 2d2cA1 TYR 71 HB2 -0.06 0.01 0.15 -0.04 3.06 3.12 2d2cA1 TYR 71 HB3 -0.05 0.28 0.12 -0.04 2.98 3.29 2d2cA1 TYR 71 HD2 -0.09 -0.02 0.05 -0.04 7.15 7.05 2d2cA1 TYR 71 HE2 -0.12 -0.06 0.02 -0.04 6.85 6.65 2d2cA1 ILE 72 H 0.13 0.26 -0.20 -0.55 8.25 7.89 2d2cA1 ILE 72 HA 0.09 0.05 0.37 -0.75 4.18 3.94 2d2cA1 ILE 72 HB 0.09 0.03 0.11 -0.04 1.89 2.08 2d2cA1 ILE 72 HG12 0.10 -0.03 -0.04 -0.04 1.49 1.48 2d2cA1 ILE 72 HG13 0.11 0.00 -0.05 -0.04 1.21 1.24 2d2cA1 ILE 72 HG23 0.08 -0.03 -0.21 -0.04 0.93 0.73 2d2cA1 ILE 72 HD13 0.11 0.01 -0.01 -0.04 0.88 0.94 2d2cA1 MET 73 H 0.11 0.46 -0.05 -0.55 8.47 8.44 2d2cA1 MET 73 HA 0.25 -0.16 0.48 -0.75 4.52 4.33 2d2cA1 MET 73 HB2 0.08 -0.01 0.20 -0.04 2.15 2.38 2d2cA1 MET 73 HB3 0.13 -0.02 0.07 -0.04 2.03 2.16 2d2cA1 MET 73 HG2 0.09 0.12 0.03 -0.04 2.63 2.83 2d2cA1 MET 73 HG3 0.09 -0.03 0.01 -0.04 2.56 2.58 2d2cA1 MET 73 HE3 0.17 0.01 0.02 -0.04 2.10 2.26 2d2cA1 ASN 74 H 0.07 0.43 0.05 -0.55 8.53 8.53 2d2cA1 ASN 74 HA 0.03 -0.11 0.31 -0.75 4.76 4.24 2d2cA1 ASN 74 HB2 0.03 0.09 0.20 -0.04 2.88 3.16 2d2cA1 ASN 74 HB3 -0.04 -0.09 -0.02 -0.04 2.79 2.60 2d2cA1 ASN 74 HD21 -0.07 -0.07 -0.07 -0.04 7.03 6.77 2d2cA1 ASN 74 HD22 -0.14 -0.03 -0.12 -0.04 7.74 7.41 2d2cA1 GLU 75 H 0.13 0.34 -0.22 -0.55 8.60 8.30 2d2cA1 GLU 75 HA 0.09 0.14 0.86 -0.75 4.29 4.63 2d2cA1 GLU 75 HB2 0.06 -0.22 0.22 -0.04 2.09 2.10 2d2cA1 GLU 75 HB3 0.02 0.01 0.02 -0.04 1.99 2.01 2d2cA1 GLU 75 HG2 0.24 0.33 0.10 -0.04 2.34 2.97 2d2cA1 GLU 75 HG3 0.16 -0.07 0.08 -0.04 2.34 2.47 2d2cA1 VAL 76 H 0.07 0.04 0.12 -0.55 8.24 7.92 2d2cA1 VAL 76 HA 0.01 -0.03 0.42 -0.75 4.13 3.77 2d2cA1 VAL 76 HB 0.10 0.37 0.38 -0.04 2.12 2.93 2d2cA1 VAL 76 HG13 0.26 -0.01 -0.14 -0.04 0.97 1.04 2d2cA1 VAL 76 HG23 -0.12 0.01 -0.10 -0.04 0.95 0.70 2d2cA1 SER 77 H -0.03 0.10 0.09 -0.55 8.46 8.07 2d2cA1 SER 77 HA -0.31 0.01 0.30 -0.75 4.49 3.74 2d2cA1 SER 77 HB2 -0.13 0.03 0.20 -0.04 3.95 4.01 2d2cA1 SER 77 HB3 -0.41 0.02 0.12 -0.04 3.93 3.62 2d2cA1 PHE 78 H 0.02 0.22 0.34 -0.55 8.34 8.36 2d2cA1 PHE 78 HA -0.41 -0.05 0.36 -0.75 4.62 3.77 2d2cA1 PHE 78 HB2 -0.23 0.39 0.52 -0.04 3.15 3.79 2d2cA1 PHE 78 HB3 -0.60 -0.16 0.25 -0.04 3.06 2.52 2d2cA1 PHE 78 HD2 0.12 0.04 -0.00 -0.04 7.28 7.40 2d2cA1 PHE 78 HE2 0.15 -0.00 -0.02 -0.04 7.38 7.46 2d2cA1 PHE 78 HZ 0.08 -0.01 -0.02 -0.04 7.32 7.33 2d2cA1 GLY 79 H 0.03 0.91 0.22 -0.55 8.43 9.04 2d2cA1 GLY 79 HA2 -0.03 -0.07 0.30 -0.51 4.01 3.69 2d2cA1 GLY 79 HA3 0.07 0.51 0.39 -0.51 4.01 4.47 2d2cA1 TRP 80 H 0.35 0.41 0.02 -0.55 7.97 8.21 2d2cA1 TRP 80 HA 0.07 -0.05 0.30 -0.75 4.62 4.19 2d2cA1 TRP 80 HB2 0.07 -0.03 -0.02 -0.04 3.23 3.21 2d2cA1 TRP 80 HB3 0.07 0.06 0.12 -0.04 3.23 3.43 2d2cA1 TRP 80 HD1 0.09 0.34 0.07 -0.04 7.22 7.69 2d2cA1 TRP 80 HE1 0.23 -0.01 0.05 -0.04 10.20 10.42 2d2cA1 TRP 80 HE3 0.05 -0.01 -0.23 -0.04 7.59 7.35 2d2cA1 TRP 80 HZ2 0.31 0.00 0.01 -0.04 7.44 7.72 2d2cA1 TRP 80 HZ3 -0.02 -0.01 -0.03 -0.04 7.13 7.03 2d2cA1 TRP 80 HH2 -0.06 0.00 -0.00 -0.04 7.19 7.09 2d2cA1 LEU 81 H -1.64 0.18 -0.57 -0.55 8.37 5.80 2d2cA1 LEU 81 HA -0.27 -0.06 0.38 -0.75 4.35 3.64 2d2cA1 LEU 81 HB2 -2.56 -0.09 0.12 -0.04 1.64 -0.93 2d2cA1 LEU 81 HB3 -0.81 0.16 0.24 -0.04 1.64 1.19 2d2cA1 LEU 81 HG -0.70 -0.01 0.02 -0.04 1.64 0.91 2d2cA1 LEU 81 HD13 -0.26 -0.01 -0.22 -0.04 0.93 0.39 2d2cA1 LEU 81 HD23 -0.20 -0.02 0.02 -0.04 0.89 0.64 2d2cA1 ILE 82 H -0.32 0.44 0.13 -0.55 8.25 7.95 2d2cA1 ILE 82 HA -0.12 -0.06 0.39 -0.75 4.18 3.63 2d2cA1 ILE 82 HB -0.13 0.06 0.15 -0.04 1.89 1.93 2d2cA1 ILE 82 HG12 -0.15 0.03 -0.02 -0.04 1.49 1.32 2d2cA1 ILE 82 HG13 -0.14 -0.07 0.05 -0.04 1.21 1.01 2d2cA1 ILE 82 HG23 -0.14 -0.02 -0.13 -0.04 0.93 0.60 2d2cA1 ILE 82 HD13 -0.18 -0.00 0.01 -0.04 0.88 0.67 2d2cA1 ARG 83 H -0.05 0.40 -0.19 -0.55 8.46 8.07 2d2cA1 ARG 83 HA 0.01 -0.02 0.22 -0.75 4.34 3.79 2d2cA1 ARG 83 HB2 0.02 -0.02 -0.05 -0.04 1.90 1.81 2d2cA1 ARG 83 HB3 0.07 0.08 -0.08 -0.04 1.80 1.83 2d2cA1 ARG 83 HG2 0.10 -0.04 -0.06 -0.04 1.67 1.64 2d2cA1 ARG 83 HG3 0.12 0.06 -0.31 -0.04 1.67 1.49 2d2cA1 ARG 83 HD2 0.07 -0.03 -0.15 -0.04 3.22 3.07 2d2cA1 ARG 83 HD3 0.01 0.02 -0.08 -0.04 3.22 3.13 2d2cA1 SER 84 H 0.14 0.65 0.06 -0.55 8.46 8.77 2d2cA1 SER 84 HA 0.25 -0.10 0.35 -0.75 4.49 4.23 2d2cA1 SER 84 HB2 0.19 0.09 0.21 -0.04 3.95 4.40 2d2cA1 SER 84 HB3 0.31 -0.11 0.05 -0.04 3.93 4.13 2d2cA1 ILE 85 H 0.08 0.70 -0.09 -0.55 8.25 8.39 2d2cA1 ILE 85 HA 0.14 -0.12 0.42 -0.75 4.18 3.86 2d2cA1 ILE 85 HB 0.02 0.26 0.30 -0.04 1.89 2.43 2d2cA1 ILE 85 HG12 -0.02 -0.12 0.07 -0.04 1.49 1.39 2d2cA1 ILE 85 HG13 -0.03 0.30 0.11 -0.04 1.21 1.55 2d2cA1 ILE 85 HG23 0.02 -0.03 -0.11 -0.04 0.93 0.76 2d2cA1 ILE 85 HD13 -0.09 -0.03 -0.02 -0.04 0.88 0.70 2d2cA1 HIS 86 H 0.14 0.62 0.13 -0.55 8.41 8.75 2d2cA1 HIS 86 HA -0.01 -0.08 0.32 -0.75 4.63 4.10 2d2cA1 HIS 86 HB2 -0.04 -0.01 0.05 -0.04 3.26 3.22 2d2cA1 HIS 86 HB3 -0.00 0.11 0.10 -0.04 3.20 3.37 2d2cA1 HIS 86 HD2 -0.02 -0.02 -0.19 -0.04 6.97 6.69 2d2cA1 HIS 86 HE1 -0.01 0.08 0.05 -0.04 7.75 7.83 2d2cA1 ARG 87 H 0.17 0.59 -0.34 -0.55 8.46 8.32 2d2cA1 ARG 87 HA -0.01 -0.05 0.38 -0.75 4.34 3.90 2d2cA1 ARG 87 HB2 0.09 -0.02 -0.02 -0.04 1.90 1.91 2d2cA1 ARG 87 HB3 0.03 0.06 0.14 -0.04 1.80 2.00 2d2cA1 ARG 87 HG2 -0.12 -0.04 -0.03 -0.04 1.67 1.44 2d2cA1 ARG 87 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 2d2cA1 ARG 87 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.07 2d2cA1 ARG 87 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.17 2d2cA1 TRP 88 H 0.33 0.74 0.18 -0.55 7.97 8.68 2d2cA1 TRP 88 HA 0.00 -0.04 0.38 -0.75 4.62 4.21 2d2cA1 TRP 88 HB2 0.00 0.04 0.22 -0.04 3.23 3.46 2d2cA1 TRP 88 HB3 -0.00 -0.06 -0.03 -0.04 3.23 3.09 2d2cA1 TRP 88 HD1 0.04 0.19 -0.01 -0.04 7.22 7.40 2d2cA1 TRP 88 HE1 0.05 -0.03 -0.01 -0.04 10.20 10.17 2d2cA1 TRP 88 HE3 0.01 -0.00 -0.06 -0.04 7.59 7.49 2d2cA1 TRP 88 HZ2 0.03 -0.01 -0.02 -0.04 7.44 7.40 2d2cA1 TRP 88 HZ3 0.01 -0.01 -0.03 -0.04 7.13 7.06 2d2cA1 TRP 88 HH2 0.02 -0.01 -0.02 -0.04 7.19 7.14 2d2cA1 SER 89 H 0.21 0.57 0.13 -0.55 8.46 8.83 2d2cA1 SER 89 HA 0.07 -0.09 0.33 -0.75 4.49 4.04 2d2cA1 SER 89 HB2 0.04 -0.07 -0.02 -0.04 3.95 3.86 2d2cA1 SER 89 HB3 -0.03 0.08 -0.08 -0.04 3.93 3.86 2d2cA1 ALA 90 H -0.09 0.67 -0.52 -0.55 8.40 7.91 2d2cA1 ALA 90 HA -0.14 -0.06 0.42 -0.75 4.34 3.81 2d2cA1 ALA 90 HB3 -0.18 0.06 0.23 -0.04 1.41 1.48 2d2cA1 SER 91 H -0.08 0.50 0.23 -0.55 8.46 8.56 2d2cA1 SER 91 HA -0.06 -0.07 0.35 -0.75 4.49 3.96 2d2cA1 SER 91 HB2 -0.20 0.06 0.09 -0.04 3.95 3.87 2d2cA1 SER 91 HB3 -0.12 -0.08 0.15 -0.04 3.93 3.84 2d2cA1 MET 92 H 0.00 0.37 -1.46 -0.55 8.47 6.84 2d2cA1 MET 92 HA 0.05 0.04 0.79 -0.75 4.52 4.65 2d2cA1 MET 92 HB2 0.09 0.16 -0.09 -0.04 2.15 2.26 2d2cA1 MET 92 HB3 0.06 -0.11 -0.09 -0.04 2.03 1.85 2d2cA1 MET 92 HG2 0.32 0.03 -0.24 -0.04 2.63 2.70 2d2cA1 MET 92 HG3 0.22 -0.07 -0.17 -0.04 2.56 2.50 2d2cA1 MET 92 HE3 0.08 -0.01 -0.03 -0.04 2.10 2.10 2d2cA1 MET 93 H -0.02 1.02 0.46 -0.55 8.47 9.38 2d2cA1 MET 93 HA -0.02 -0.02 0.55 -0.75 4.52 4.27 2d2cA1 MET 93 HB2 -0.03 0.09 0.17 -0.04 2.15 2.33 2d2cA1 MET 93 HB3 -0.05 0.03 0.20 -0.04 2.03 2.16 2d2cA1 MET 93 HG2 -0.04 -0.13 -0.15 -0.04 2.63 2.27 2d2cA1 MET 93 HG3 -0.02 0.23 0.12 -0.04 2.56 2.85 2d2cA1 MET 93 HE3 -0.04 -0.02 -0.07 -0.04 2.10 1.93 2d2cA1 VAL 94 H -0.04 0.55 -0.10 -0.55 8.24 8.09 2d2cA1 VAL 94 HA -0.05 0.01 0.28 -0.75 4.13 3.61 2d2cA1 VAL 94 HB -0.04 0.10 -0.13 -0.04 2.12 2.01 2d2cA1 VAL 94 HG13 -0.05 -0.01 0.04 -0.04 0.97 0.91 2d2cA1 VAL 94 HG23 -0.04 0.11 -0.06 -0.04 0.95 0.92 2d2cA1 LEU 95 H -0.02 0.34 -0.90 -0.55 8.37 7.25 2d2cA1 LEU 95 HA -0.04 0.08 0.68 -0.75 4.35 4.32 2d2cA1 LEU 95 HB2 0.00 0.18 0.17 -0.04 1.64 1.95 2d2cA1 LEU 95 HB3 0.00 0.05 0.20 -0.04 1.64 1.86 2d2cA1 LEU 95 HG 0.02 0.01 0.05 -0.04 1.64 1.67 2d2cA1 LEU 95 HD13 0.04 -0.00 0.02 -0.04 0.93 0.95 2d2cA1 LEU 95 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 2d2cA1 MET 96 H -0.02 0.68 0.19 -0.55 8.47 8.77 2d2cA1 MET 96 HA -0.04 -0.06 0.35 -0.75 4.52 4.02 2d2cA1 MET 96 HB2 -0.03 0.14 0.21 -0.04 2.15 2.43 2d2cA1 MET 96 HB3 -0.04 -0.11 0.03 -0.04 2.03 1.87 2d2cA1 MET 96 HG2 -0.01 0.29 0.11 -0.04 2.63 2.99 2d2cA1 MET 96 HG3 -0.01 -0.01 -0.05 -0.04 2.56 2.44 2d2cA1 MET 96 HE3 -0.01 0.00 -0.02 -0.04 2.10 2.03 2d2cA1 MET 97 H -0.06 0.74 -0.38 -0.55 8.47 8.22 2d2cA1 MET 97 HA -0.04 -0.01 0.39 -0.75 4.52 4.11 2d2cA1 MET 97 HB2 -0.07 0.07 -0.02 -0.04 2.15 2.09 2d2cA1 MET 97 HB3 -0.07 0.04 0.03 -0.04 2.03 1.98 2d2cA1 MET 97 HG2 -0.08 -0.02 -0.28 -0.04 2.63 2.21 2d2cA1 MET 97 HG3 -0.05 -0.04 -0.07 -0.04 2.56 2.35 2d2cA1 MET 97 HE3 -0.08 0.02 0.02 -0.04 2.10 2.03 2d2cA1 ILE 98 H -0.12 0.38 -0.16 -0.55 8.25 7.80 2d2cA1 ILE 98 HA -0.28 -0.00 0.32 -0.75 4.18 3.47 2d2cA1 ILE 98 HB -0.20 0.08 0.16 -0.04 1.89 1.89 2d2cA1 ILE 98 HG12 -0.12 -0.09 0.11 -0.04 1.49 1.36 2d2cA1 ILE 98 HG13 -0.10 0.32 0.28 -0.04 1.21 1.67 2d2cA1 ILE 98 HG23 -0.39 -0.03 -0.02 -0.04 0.93 0.45 2d2cA1 ILE 98 HD13 -0.04 -0.05 0.10 -0.04 0.88 0.85 2d2cA1 LEU 99 H -0.22 0.52 -0.34 -0.55 8.37 7.79 2d2cA1 LEU 99 HA -0.54 0.01 0.43 -0.75 4.35 3.50 2d2cA1 LEU 99 HB2 -0.08 0.06 0.02 -0.04 1.64 1.60 2d2cA1 LEU 99 HB3 -0.00 -0.06 0.05 -0.04 1.64 1.59 2d2cA1 LEU 99 HG -0.07 0.17 -0.10 -0.04 1.64 1.61 2d2cA1 LEU 99 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.83 2d2cA1 LEU 99 HD23 -0.03 -0.06 -0.05 -0.04 0.89 0.71 2d2cA1 HIS 100 H -0.03 0.55 -0.18 -0.55 8.41 8.20 2d2cA1 HIS 100 HA -0.02 -0.18 0.31 -0.75 4.63 3.99 2d2cA1 HIS 100 HB2 -0.05 -0.03 -0.04 -0.04 3.26 3.12 2d2cA1 HIS 100 HB3 -0.09 0.39 0.17 -0.04 3.20 3.63 2d2cA1 HIS 100 HD2 -0.05 0.07 -0.11 -0.04 6.97 6.83 2d2cA1 HIS 100 HE1 0.18 -0.01 0.00 -0.04 7.75 7.88 2d2cA1 VAL 101 H -0.23 0.42 -0.59 -0.55 8.24 7.28 2d2cA1 VAL 101 HA -0.13 0.02 0.46 -0.75 4.13 3.73 2d2cA1 VAL 101 HB -0.30 0.19 0.14 -0.04 2.12 2.11 2d2cA1 VAL 101 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.86 2d2cA1 VAL 101 HG23 -0.17 0.03 -0.03 -0.04 0.95 0.74 2d2cA1 PHE 102 H -0.36 0.37 -0.00 -0.55 8.34 7.79 2d2cA1 PHE 102 HA 0.13 -0.00 0.37 -0.75 4.62 4.36 2d2cA1 PHE 102 HB2 0.11 0.09 0.26 -0.04 3.15 3.56 2d2cA1 PHE 102 HB3 0.14 -0.03 0.03 -0.04 3.06 3.16 2d2cA1 PHE 102 HD2 0.04 -0.06 0.00 -0.04 7.28 7.23 2d2cA1 PHE 102 HE2 -0.00 -0.02 -0.04 -0.04 7.38 7.28 2d2cA1 PHE 102 HZ -0.00 -0.01 -0.04 -0.04 7.32 7.22 2d2cA1 ARG 103 H 0.24 0.61 -0.03 -0.55 8.46 8.72 2d2cA1 ARG 103 HA 0.29 -0.04 0.26 -0.75 4.34 4.10 2d2cA1 ARG 103 HB2 0.12 0.03 0.00 -0.04 1.90 2.01 2d2cA1 ARG 103 HB3 0.05 0.16 -0.00 -0.04 1.80 1.96 2d2cA1 ARG 103 HG2 0.20 -0.06 -0.05 -0.04 1.67 1.72 2d2cA1 ARG 103 HG3 0.06 -0.15 -0.15 -0.04 1.67 1.39 2d2cA1 ARG 103 HD2 -0.44 0.12 -0.09 -0.04 3.22 2.76 2d2cA1 ARG 103 HD3 -1.52 -0.19 -0.01 -0.04 3.22 1.46 2d2cA1 VAL 104 H 0.06 0.29 -0.76 -0.55 8.24 7.28 2d2cA1 VAL 104 HA 0.17 -0.12 0.38 -0.75 4.13 3.81 2d2cA1 VAL 104 HB 0.12 0.21 0.33 -0.04 2.12 2.74 2d2cA1 VAL 104 HG13 0.56 0.05 0.02 -0.04 0.97 1.56 2d2cA1 VAL 104 HG23 -0.04 -0.01 0.04 -0.04 0.95 0.89 2d2cA1 TYR 105 H 0.38 0.35 0.19 -0.55 8.29 8.66 2d2cA1 TYR 105 HA 0.51 -0.02 0.28 -0.75 4.56 4.58 2d2cA1 TYR 105 HB2 0.08 -0.05 0.11 -0.04 3.06 3.15 2d2cA1 TYR 105 HB3 0.17 -0.01 0.06 -0.04 2.98 3.16 2d2cA1 TYR 105 HD2 -0.10 -0.00 -0.20 -0.04 7.15 6.80 2d2cA1 TYR 105 HE2 0.02 -0.02 -0.03 -0.04 6.85 6.77 2d2cA1 LEU 106 H 0.33 0.71 -0.41 -0.55 8.37 8.46 2d2cA1 LEU 106 HA 0.19 -0.09 0.38 -0.75 4.35 4.08 2d2cA1 LEU 106 HB2 0.17 0.34 -0.19 -0.04 1.64 1.92 2d2cA1 LEU 106 HB3 0.03 -0.13 -0.08 -0.04 1.64 1.41 2d2cA1 LEU 106 HG 0.15 -0.13 -0.14 -0.04 1.64 1.48 2d2cA1 LEU 106 HD13 0.06 -0.01 0.04 -0.04 0.93 0.97 2d2cA1 LEU 106 HD23 0.28 -0.02 -0.01 -0.04 0.89 1.09 2d2cA1 THR 107 H 0.12 1.47 -0.32 -0.55 8.28 9.00 2d2cA1 THR 107 HA -0.01 0.03 0.82 -0.75 4.39 4.48 2d2cA1 THR 107 HB 0.12 -0.22 0.20 -0.04 4.32 4.38 2d2cA1 THR 107 HG23 0.00 -0.04 0.02 -0.04 1.22 1.15 2d2cA1 GLY 108 H 0.08 0.01 0.06 -0.55 8.43 8.04 2d2cA1 GLY 108 HA2 -0.64 0.27 0.67 -0.51 4.01 3.80 2d2cA1 GLY 108 HA3 -0.31 -0.09 0.31 -0.51 4.01 3.41 2d2cA1 GLY 109 H -0.16 0.16 0.04 -0.55 8.43 7.92 2d2cA1 GLY 109 HA2 0.04 0.01 0.35 -0.51 4.01 3.91 2d2cA1 GLY 109 HA3 0.21 0.19 0.52 -0.51 4.01 4.42 2d2cA1 PHE 110 H -0.56 0.22 -0.93 -0.55 8.34 6.51 2d2cA1 PHE 110 HA -0.30 0.13 0.70 -0.75 4.62 4.39 2d2cA1 PHE 110 HB2 -1.16 0.03 0.05 -0.04 3.15 2.03 2d2cA1 PHE 110 HB3 -2.20 -0.01 -0.06 -0.04 3.06 0.75 2d2cA1 PHE 110 HD2 -0.21 0.08 -0.02 -0.04 7.28 7.09 2d2cA1 PHE 110 HE2 -0.12 0.04 -0.10 -0.04 7.38 7.16 2d2cA1 PHE 110 HZ -0.58 0.21 0.07 -0.04 7.32 6.98 2d2cA1 LYS 111 H -0.12 0.09 -0.45 -0.55 8.42 7.38 2d2cA1 LYS 111 HA -0.19 0.30 0.84 -0.75 4.32 4.51 2d2cA1 LYS 111 HB2 -0.29 -0.08 -0.28 -0.04 1.87 1.18 2d2cA1 LYS 111 HB3 -0.14 -0.30 0.15 -0.04 1.79 1.46 2d2cA1 LYS 111 HG2 -0.12 0.01 -0.03 -0.04 1.46 1.28 2d2cA1 LYS 111 HG3 -0.20 0.11 0.03 -0.04 1.46 1.36 2d2cA1 LYS 111 HD2 -0.24 -0.02 -0.05 -0.04 1.69 1.35 2d2cA1 LYS 111 HD3 -0.14 -0.04 -0.00 -0.04 1.68 1.46 2d2cA1 LYS 111 HE2 -0.10 -0.00 -0.01 -0.04 2.99 2.84 2d2cA1 LYS 111 HE3 -0.15 0.05 -0.01 -0.04 2.99 2.84 2d2cA1 LYS 112 H -0.08 0.07 0.11 -0.55 8.42 7.96 2d2cA1 LYS 112 HA -0.04 0.34 1.15 -0.75 4.32 5.01 2d2cA1 LYS 112 HB2 -0.04 0.05 -0.01 -0.04 1.87 1.84 2d2cA1 LYS 112 HB3 -0.04 0.06 0.03 -0.04 1.79 1.80 2d2cA1 LYS 112 HG2 -0.08 -0.02 -0.02 -0.04 1.46 1.30 2d2cA1 LYS 112 HG3 -0.07 -0.05 0.15 -0.04 1.46 1.46 2d2cA1 LYS 112 HD2 -0.04 0.03 0.02 -0.04 1.69 1.65 2d2cA1 LYS 112 HD3 -0.04 0.03 -0.00 -0.04 1.68 1.62 2d2cA1 LYS 112 HE2 -0.04 0.03 0.01 -0.04 2.99 2.94 2d2cA1 LYS 112 HE3 -0.06 0.00 0.00 -0.04 2.99 2.89 2d2cA1 PRO 113 HA -0.01 0.26 0.80 -0.51 4.44 4.98 2d2cA1 PRO 113 HB2 -0.01 0.11 0.04 -0.04 2.28 2.38 2d2cA1 PRO 113 HB3 -0.02 0.08 0.09 -0.04 2.02 2.14 2d2cA1 PRO 113 HG2 -0.02 -0.01 0.12 -0.04 2.03 2.08 2d2cA1 PRO 113 HG3 -0.03 0.13 0.09 -0.04 2.03 2.18 2d2cA1 PRO 113 HD2 -0.05 -0.12 0.26 -0.04 3.68 3.73 2d2cA1 PRO 113 HD3 -0.04 0.21 0.18 -0.04 3.65 3.96 2d2cA1 ARG 114 H -0.01 0.00 0.02 -0.55 8.46 7.91 2d2cA1 ARG 114 HA 0.02 0.20 0.65 -0.75 4.34 4.46 2d2cA1 ARG 114 HB2 0.02 0.05 0.10 -0.04 1.90 2.03 2d2cA1 ARG 114 HB3 0.06 -0.03 0.26 -0.04 1.80 2.06 2d2cA1 ARG 114 HG2 0.03 0.05 0.07 -0.04 1.67 1.78 2d2cA1 ARG 114 HG3 0.01 0.08 0.02 -0.04 1.67 1.74 2d2cA1 ARG 114 HD2 -0.02 0.07 0.06 -0.04 3.22 3.30 2d2cA1 ARG 114 HD3 -0.02 -0.11 0.04 -0.04 3.22 3.09 2d2cA1 GLU 115 H 0.01 0.15 -1.10 -0.55 8.60 7.10 2d2cA1 GLU 115 HA 0.01 0.02 0.06 -0.75 4.29 3.63 2d2cA1 GLU 115 HB2 0.01 -0.01 0.11 -0.04 2.09 2.17 2d2cA1 GLU 115 HB3 -0.01 0.12 -0.09 -0.04 1.99 1.97 2d2cA1 GLU 115 HG2 0.00 0.04 -0.04 -0.04 2.34 2.30 2d2cA1 GLU 115 HG3 0.02 -0.08 -0.13 -0.04 2.34 2.11 2d2cA1 LEU 116 H 0.10 0.51 -1.31 -0.55 8.37 7.13 2d2cA1 LEU 116 HA 0.18 0.07 0.89 -0.75 4.35 4.74 2d2cA1 LEU 116 HB2 0.05 -0.01 -0.16 -0.04 1.64 1.48 2d2cA1 LEU 116 HB3 0.07 0.12 -0.16 -0.04 1.64 1.63 2d2cA1 LEU 116 HG 0.04 -0.03 -0.53 -0.04 1.64 1.08 2d2cA1 LEU 116 HD13 0.03 0.06 -0.05 -0.04 0.93 0.93 2d2cA1 LEU 116 HD23 0.01 0.03 -0.09 -0.04 0.89 0.80 2d2cA1 THR 117 H 0.06 0.14 0.14 -0.55 8.28 8.07 2d2cA1 THR 117 HA -0.09 0.07 0.33 -0.75 4.39 3.95 2d2cA1 THR 117 HB -0.26 0.20 0.23 -0.04 4.32 4.45 2d2cA1 THR 117 HG23 -0.02 -0.02 0.08 -0.04 1.22 1.23 2d2cA1 TRP 118 H 0.32 -0.00 -0.93 -0.55 7.97 6.81 2d2cA1 TRP 118 HA 0.12 0.12 0.52 -0.75 4.62 4.63 2d2cA1 TRP 118 HB2 0.14 0.14 -0.16 -0.04 3.23 3.30 2d2cA1 TRP 118 HB3 0.11 -0.09 0.00 -0.04 3.23 3.21 2d2cA1 TRP 118 HD1 0.23 0.04 -0.10 -0.04 7.22 7.35 2d2cA1 TRP 118 HE1 -0.19 0.01 -0.02 -0.04 10.20 9.96 2d2cA1 TRP 118 HE3 0.07 -0.06 -0.14 -0.04 7.59 7.42 2d2cA1 TRP 118 HZ2 -0.17 0.01 -0.03 -0.04 7.44 7.22 2d2cA1 TRP 118 HZ3 0.03 0.00 -0.04 -0.04 7.13 7.08 2d2cA1 TRP 118 HH2 -0.03 0.01 -0.03 -0.04 7.19 7.10 2d2cA1 ILE 119 H 0.58 0.04 -0.02 -0.55 8.25 8.29 2d2cA1 ILE 119 HA 0.18 0.02 0.34 -0.75 4.18 3.97 2d2cA1 ILE 119 HB 0.24 -0.00 0.27 -0.04 1.89 2.36 2d2cA1 ILE 119 HG12 0.71 -0.03 0.04 -0.04 1.49 2.17 2d2cA1 ILE 119 HG13 0.47 0.04 0.05 -0.04 1.21 1.72 2d2cA1 ILE 119 HG23 0.16 0.00 -0.15 -0.04 0.93 0.90 2d2cA1 ILE 119 HD13 0.19 0.02 0.05 -0.04 0.88 1.09 2d2cA1 SER 120 H 0.14 0.66 0.00 -0.55 8.46 8.72 2d2cA1 SER 120 HA 0.23 -0.02 0.32 -0.75 4.49 4.26 2d2cA1 SER 120 HB2 0.13 -0.01 -0.01 -0.04 3.95 4.01 2d2cA1 SER 120 HB3 0.06 -0.01 -0.04 -0.04 3.93 3.90 2d2cA1 GLY 121 H 0.20 0.21 -0.65 -0.55 8.43 7.64 2d2cA1 GLY 121 HA2 0.06 -0.07 0.25 -0.51 4.01 3.75 2d2cA1 GLY 121 HA3 0.13 0.14 0.28 -0.51 4.01 4.04 2d2cA1 VAL 122 H -0.26 0.48 -0.13 -0.55 8.24 7.78 2d2cA1 VAL 122 HA -0.32 -0.06 0.33 -0.75 4.13 3.33 2d2cA1 VAL 122 HB -0.12 0.27 0.26 -0.04 2.12 2.49 2d2cA1 VAL 122 HG13 -0.12 -0.03 -0.12 -0.04 0.97 0.67 2d2cA1 VAL 122 HG23 -0.69 -0.01 0.01 -0.04 0.95 0.22 2d2cA1 ILE 123 H -0.03 0.00 0.02 -0.55 8.25 7.68 2d2cA1 ILE 123 HA -0.13 -0.07 0.38 -0.75 4.18 3.60 2d2cA1 ILE 123 HB 0.02 0.21 0.17 -0.04 1.89 2.25 2d2cA1 ILE 123 HG12 0.19 -0.04 0.03 -0.04 1.49 1.62 2d2cA1 ILE 123 HG13 -0.03 -0.05 0.06 -0.04 1.21 1.15 2d2cA1 ILE 123 HG23 -0.78 -0.04 -0.12 -0.04 0.93 -0.04 2d2cA1 ILE 123 HD13 0.09 -0.05 0.02 -0.04 0.88 0.91 2d2cA1 LEU 124 H -0.05 0.56 -0.24 -0.55 8.37 8.10 2d2cA1 LEU 124 HA -0.14 -0.14 0.29 -0.75 4.35 3.61 2d2cA1 LEU 124 HB2 -0.12 0.48 0.22 -0.04 1.64 2.17 2d2cA1 LEU 124 HB3 -0.16 -0.11 -0.02 -0.04 1.64 1.31 2d2cA1 LEU 124 HG 0.04 -0.01 -0.22 -0.04 1.64 1.41 2d2cA1 LEU 124 HD13 -0.42 -0.01 -0.06 -0.04 0.93 0.40 2d2cA1 LEU 124 HD23 -0.12 -0.04 -0.15 -0.04 0.89 0.53 2d2cA1 ALA 125 H -0.13 0.88 -0.27 -0.55 8.40 8.33 2d2cA1 ALA 125 HA -0.09 -0.05 0.52 -0.75 4.34 3.97 2d2cA1 ALA 125 HB3 -0.12 0.01 0.09 -0.04 1.41 1.34 2d2cA1 VAL 126 H -0.11 0.48 0.09 -0.55 8.24 8.15 2d2cA1 VAL 126 HA -0.07 0.01 0.43 -0.75 4.13 3.74 2d2cA1 VAL 126 HB -0.13 0.01 0.13 -0.04 2.12 2.09 2d2cA1 VAL 126 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.77 2d2cA1 VAL 126 HG23 -0.09 0.02 0.02 -0.04 0.95 0.86 2d2cA1 ILE 127 H -0.13 0.50 -0.09 -0.55 8.25 7.99 2d2cA1 ILE 127 HA -0.12 0.01 0.32 -0.75 4.18 3.63 2d2cA1 ILE 127 HB -0.06 0.13 0.12 -0.04 1.89 2.03 2d2cA1 ILE 127 HG12 -0.21 -0.02 0.00 -0.04 1.49 1.22 2d2cA1 ILE 127 HG13 -0.28 0.14 -0.07 -0.04 1.21 0.96 2d2cA1 ILE 127 HG23 0.06 -0.04 -0.09 -0.04 0.93 0.82 2d2cA1 ILE 127 HD13 -0.31 -0.04 -0.11 -0.04 0.88 0.37 2d2cA1 THR 128 H 0.00 0.56 -0.10 -0.55 8.28 8.19 2d2cA1 THR 128 HA 0.23 -0.03 0.29 -0.75 4.39 4.12 2d2cA1 THR 128 HB -0.03 0.08 0.21 -0.04 4.32 4.54 2d2cA1 THR 128 HG23 -0.03 -0.03 -0.10 -0.04 1.22 1.02 2d2cA1 VAL 129 H -0.02 0.70 -0.03 -0.55 8.24 8.34 2d2cA1 VAL 129 HA -0.01 -0.07 0.38 -0.75 4.13 3.68 2d2cA1 VAL 129 HB -0.04 0.11 0.18 -0.04 2.12 2.34 2d2cA1 VAL 129 HG13 -0.04 -0.03 -0.03 -0.04 0.97 0.83 2d2cA1 VAL 129 HG23 -0.05 0.09 0.11 -0.04 0.95 1.07 2d2cA1 SER 130 H -0.02 0.77 -0.23 -0.55 8.46 8.43 2d2cA1 SER 130 HA -0.04 -0.09 0.34 -0.75 4.49 3.94 2d2cA1 SER 130 HB2 -0.15 0.10 0.16 -0.04 3.95 4.02 2d2cA1 SER 130 HB3 -0.13 -0.12 0.05 -0.04 3.93 3.69 2d2cA1 PHE 131 H 0.17 0.66 -0.16 -0.55 8.34 8.46 2d2cA1 PHE 131 HA -0.12 -0.04 0.40 -0.75 4.62 4.10 2d2cA1 PHE 131 HB2 -0.06 0.29 0.21 -0.04 3.15 3.55 2d2cA1 PHE 131 HB3 -0.09 -0.08 -0.03 -0.04 3.06 2.83 2d2cA1 PHE 131 HD2 -0.49 0.01 -0.10 -0.04 7.28 6.66 2d2cA1 PHE 131 HE2 -0.13 0.07 -0.08 -0.04 7.38 7.20 2d2cA1 PHE 131 HZ 0.03 -0.05 -0.31 -0.04 7.32 6.96 2d2cA1 GLY 132 H 0.15 0.41 -0.11 -0.55 8.43 8.33 2d2cA1 GLY 132 HA2 0.22 -0.04 0.39 -0.51 4.01 4.08 2d2cA1 GLY 132 HA3 0.08 0.05 0.37 -0.51 4.01 4.00 2d2cA1 VAL 133 H 0.04 0.26 0.04 -0.55 8.24 8.03 2d2cA1 VAL 133 HA 0.13 -0.02 0.28 -0.75 4.13 3.77 2d2cA1 VAL 133 HB 0.02 0.14 0.03 -0.04 2.12 2.27 2d2cA1 VAL 133 HG13 0.12 -0.00 -0.06 -0.04 0.97 0.98 2d2cA1 VAL 133 HG23 -0.01 0.02 0.05 -0.04 0.95 0.97 2d2cA1 THR 134 H 0.16 0.30 -0.72 -0.55 8.28 7.47 2d2cA1 THR 134 HA 0.41 0.07 0.66 -0.75 4.39 4.78 2d2cA1 THR 134 HB 0.26 -0.09 0.15 -0.04 4.32 4.60 2d2cA1 THR 134 HG23 -0.19 -0.04 0.11 -0.04 1.22 1.05 2d2cA1 GLY 135 H 0.60 0.43 0.31 -0.55 8.43 9.22 2d2cA1 GLY 135 HA2 -0.31 -0.07 0.40 -0.51 4.01 3.52 2d2cA1 GLY 135 HA3 -0.28 0.05 0.40 -0.51 4.01 3.67 2d2cA1 TYR 136 H 0.29 0.95 -0.19 -0.55 8.29 8.79 2d2cA1 TYR 136 HA 0.05 -0.08 0.25 -0.75 4.56 4.03 2d2cA1 TYR 136 HB2 0.07 -0.14 -0.15 -0.04 3.06 2.80 2d2cA1 TYR 136 HB3 0.10 0.14 -0.59 -0.04 2.98 2.58 2d2cA1 TYR 136 HD2 0.06 0.09 -0.15 -0.04 7.15 7.10 2d2cA1 TYR 136 HE2 0.04 -0.00 -0.08 -0.04 6.85 6.76 2d2cA1 SER 137 H 0.15 0.74 -0.52 -0.55 8.46 8.29 2d2cA1 SER 137 HA -0.02 -0.05 0.96 -0.75 4.49 4.63 2d2cA1 SER 137 HB2 0.12 0.26 0.22 -0.04 3.95 4.51 2d2cA1 SER 137 HB3 0.23 0.02 0.00 -0.04 3.93 4.14 2d2cA1 LEU 138 H 0.03 0.59 0.08 -0.55 8.37 8.53 2d2cA1 LEU 138 HA 0.15 0.02 0.42 -0.75 4.35 4.19 2d2cA1 LEU 138 HB2 -0.19 0.12 0.17 -0.04 1.64 1.70 2d2cA1 LEU 138 HB3 -0.22 -0.12 -0.01 -0.04 1.64 1.25 2d2cA1 LEU 138 HG -0.01 0.16 0.09 -0.04 1.64 1.83 2d2cA1 LEU 138 HD13 -0.36 -0.02 0.00 -0.04 0.93 0.51 2d2cA1 LEU 138 HD23 0.23 -0.03 -0.09 -0.04 0.89 0.96 2d2cA1 PRO 139 HA 0.13 0.05 0.29 -0.51 4.44 4.40 2d2cA1 PRO 139 HB2 0.12 -0.07 -0.04 -0.04 2.28 2.25 2d2cA1 PRO 139 HB3 0.03 0.04 0.04 -0.04 2.02 2.09 2d2cA1 PRO 139 HG2 0.01 -0.15 -0.17 -0.04 2.03 1.68 2d2cA1 PRO 139 HG3 -0.06 0.08 -0.07 -0.04 2.03 1.93 2d2cA1 PRO 139 HD2 -0.02 0.09 -0.35 -0.04 3.68 3.36 2d2cA1 PRO 139 HD3 -0.07 0.17 0.05 -0.04 3.65 3.76 2d2cA1 TRP 140 H 0.25 0.38 -0.73 -0.55 7.97 7.33 2d2cA1 TRP 140 HA -0.01 0.11 0.25 -0.75 4.62 4.22 2d2cA1 TRP 140 HB2 0.14 0.01 -0.34 -0.04 3.23 2.99 2d2cA1 TRP 140 HB3 0.15 -0.02 0.37 -0.04 3.23 3.69 2d2cA1 TRP 140 HD1 -0.11 0.06 0.06 -0.04 7.22 7.19 2d2cA1 TRP 140 HE1 -0.15 -0.10 0.06 -0.04 10.20 9.96 2d2cA1 TRP 140 HE3 0.08 -0.08 0.19 -0.04 7.59 7.74 2d2cA1 TRP 140 HZ2 -0.05 -0.13 -0.00 -0.04 7.44 7.21 2d2cA1 TRP 140 HZ3 0.02 -0.08 0.13 -0.04 7.13 7.16 2d2cA1 TRP 140 HH2 -0.01 -0.06 0.09 -0.04 7.19 7.17 2d2cA1 ASP 141 H 0.16 0.01 -0.36 -0.55 8.40 7.67 2d2cA1 ASP 141 HA 0.08 0.15 0.32 -0.75 4.63 4.43 2d2cA1 ASP 141 HB2 0.03 -0.06 0.07 -0.04 2.71 2.70 2d2cA1 ASP 141 HB3 0.04 -0.27 0.22 -0.04 2.70 2.65 2d2cA1 GLN 142 H 0.03 0.11 0.20 -0.55 8.47 8.27 2d2cA1 GLN 142 HA 0.19 0.22 0.72 -0.75 4.36 4.74 2d2cA1 GLN 142 HB2 -0.01 -0.04 0.17 -0.04 2.15 2.23 2d2cA1 GLN 142 HB3 -0.04 0.04 0.01 -0.04 2.02 1.99 2d2cA1 GLN 142 HG2 -0.05 0.05 0.01 -0.04 2.40 2.37 2d2cA1 GLN 142 HG3 -0.06 0.02 0.04 -0.04 2.39 2.35 2d2cA1 GLN 142 HE21 0.37 -0.01 0.06 -0.04 6.97 7.34 2d2cA1 GLN 142 HE22 0.05 0.10 0.01 -0.04 7.69 7.81 2d2cA1 VAL 143 H 0.04 -0.03 0.10 -0.55 8.24 7.80 2d2cA1 VAL 143 HA 0.08 0.13 0.44 -0.75 4.13 4.02 2d2cA1 VAL 143 HB -0.00 -0.08 0.13 -0.04 2.12 2.13 2d2cA1 VAL 143 HG13 0.11 0.04 -0.13 -0.04 0.97 0.95 2d2cA1 VAL 143 HG23 0.02 0.00 0.05 -0.04 0.95 0.99 2d2cA1 GLY 144 H -0.01 -0.07 -0.09 -0.55 8.43 7.71 2d2cA1 GLY 144 HA2 -0.22 0.24 0.34 -0.51 4.01 3.86 2d2cA1 GLY 144 HA3 -0.10 -0.02 0.26 -0.51 4.01 3.65 2d2cA1 TYR 145 H 0.21 -0.07 -1.13 -0.55 8.29 6.74 2d2cA1 TYR 145 HA -0.02 0.15 0.37 -0.75 4.56 4.32 2d2cA1 TYR 145 HB2 -0.09 0.31 0.04 -0.04 3.06 3.28 2d2cA1 TYR 145 HB3 0.15 -0.12 0.16 -0.04 2.98 3.13 2d2cA1 TYR 145 HD2 -0.16 0.03 -0.14 -0.04 7.15 6.84 2d2cA1 TYR 145 HE2 -0.30 -0.02 -0.04 -0.04 6.85 6.45 2d2cA1 TRP 146 H 0.22 0.27 0.03 -0.55 7.97 7.94 2d2cA1 TRP 146 HA -0.34 -0.02 0.31 -0.75 4.62 3.82 2d2cA1 TRP 146 HB2 -0.14 0.14 0.16 -0.04 3.23 3.35 2d2cA1 TRP 146 HB3 -0.16 -0.04 -0.00 -0.04 3.23 2.99 2d2cA1 TRP 146 HD1 -0.36 0.12 0.20 -0.04 7.22 7.13 2d2cA1 TRP 146 HE1 -0.32 -0.00 0.05 -0.04 10.20 9.88 2d2cA1 TRP 146 HE3 -0.15 -0.01 -0.02 -0.04 7.59 7.36 2d2cA1 TRP 146 HZ2 -0.15 -0.01 0.01 -0.04 7.44 7.25 2d2cA1 TRP 146 HZ3 -0.10 0.01 -0.01 -0.04 7.13 6.99 2d2cA1 TRP 146 HH2 -0.10 -0.01 0.00 -0.04 7.19 7.05 2d2cA1 ALA 147 H 0.22 0.54 -0.24 -0.55 8.40 8.37 2d2cA1 ALA 147 HA 0.15 -0.04 0.40 -0.75 4.34 4.10 2d2cA1 ALA 147 HB3 0.24 0.03 0.09 -0.04 1.41 1.73 2d2cA1 VAL 148 H 0.12 0.38 -0.67 -0.55 8.24 7.52 2d2cA1 VAL 148 HA 0.15 0.01 0.77 -0.75 4.13 4.31 2d2cA1 VAL 148 HB 0.14 0.27 0.06 -0.04 2.12 2.54 2d2cA1 VAL 148 HG13 0.12 -0.02 0.11 -0.04 0.97 1.14 2d2cA1 VAL 148 HG23 0.30 0.02 -0.11 -0.04 0.95 1.12 2d2cA1 LYS 149 H 0.03 0.68 0.22 -0.55 8.42 8.80 2d2cA1 LYS 149 HA -0.06 0.17 0.72 -0.75 4.32 4.40 2d2cA1 LYS 149 HB2 -0.26 0.03 -0.09 -0.04 1.87 1.51 2d2cA1 LYS 149 HB3 -0.37 0.07 0.14 -0.04 1.79 1.59 2d2cA1 LYS 149 HG2 -0.21 0.03 0.08 -0.04 1.46 1.31 2d2cA1 LYS 149 HG3 -0.70 -0.05 -0.01 -0.04 1.46 0.66 2d2cA1 LYS 149 HD2 -0.75 -0.03 -0.02 -0.04 1.69 0.85 2d2cA1 LYS 149 HD3 -0.20 0.03 0.05 -0.04 1.68 1.51 2d2cA1 LYS 149 HE2 -0.19 -0.01 0.00 -0.04 2.99 2.75 2d2cA1 LYS 149 HE3 -0.18 0.02 -0.01 -0.04 2.99 2.79 2d2cA1 ILE 150 H 0.06 -0.02 0.08 -0.55 8.25 7.81 2d2cA1 ILE 150 HA 0.04 0.20 0.86 -0.75 4.18 4.53 2d2cA1 ILE 150 HB 0.11 0.08 0.07 -0.04 1.89 2.11 2d2cA1 ILE 150 HG12 0.09 -0.01 -0.02 -0.04 1.49 1.51 2d2cA1 ILE 150 HG13 0.07 -0.01 0.07 -0.04 1.21 1.30 2d2cA1 ILE 150 HG23 0.06 0.01 -0.19 -0.04 0.93 0.76 2d2cA1 ILE 150 HD13 0.19 0.02 -0.12 -0.04 0.88 0.93 2d2cA1 VAL 151 H 0.08 0.14 -0.13 -0.55 8.24 7.78 2d2cA1 VAL 151 HA 0.05 0.10 0.56 -0.75 4.13 4.09 2d2cA1 VAL 151 HB 0.07 0.01 0.16 -0.04 2.12 2.31 2d2cA1 VAL 151 HG13 0.06 0.02 0.09 -0.04 0.97 1.09 2d2cA1 VAL 151 HG23 0.15 -0.01 0.03 -0.04 0.95 1.08 2d2cA1 SER 152 H 0.06 -0.00 -0.82 -0.55 8.46 7.15 2d2cA1 SER 152 HA 0.10 0.17 0.56 -0.75 4.49 4.57 2d2cA1 SER 152 HB2 0.07 -0.00 0.06 -0.04 3.95 4.04 2d2cA1 SER 152 HB3 0.08 0.27 -0.01 -0.04 3.93 4.23 2d2cA1 GLY 153 H 0.04 0.19 -0.46 -0.55 8.43 7.64 2d2cA1 GLY 153 HA2 0.02 0.15 0.65 -0.51 4.01 4.32 2d2cA1 GLY 153 HA3 0.02 0.05 0.24 -0.51 4.01 3.81 2d2cA1 VAL 154 H 0.03 0.10 -0.29 -0.55 8.24 7.53 2d2cA1 VAL 154 HA 0.02 -0.01 0.32 -0.75 4.13 3.71 2d2cA1 VAL 154 HB 0.03 0.15 0.02 -0.04 2.12 2.27 2d2cA1 VAL 154 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 2d2cA1 VAL 154 HG23 0.03 -0.04 0.11 -0.04 0.95 1.00 2d2cA1 PRO 155 HA 0.01 0.12 0.42 -0.51 4.44 4.48 2d2cA1 PRO 155 HB2 0.02 -0.01 0.06 -0.04 2.28 2.30 2d2cA1 PRO 155 HB3 0.01 -0.00 -0.00 -0.04 2.02 1.99 2d2cA1 PRO 155 HG2 0.03 0.08 -0.10 -0.04 2.03 1.99 2d2cA1 PRO 155 HG3 0.03 0.05 -0.02 -0.04 2.03 2.05 2d2cA1 PRO 155 HD2 0.03 -0.05 -0.80 -0.04 3.68 2.82 2d2cA1 PRO 155 HD3 0.03 0.13 -0.08 -0.04 3.65 3.69 2d2cA1 GLU 156 H 0.02 0.78 -0.30 -0.55 8.60 8.56 2d2cA1 GLU 156 HA 0.01 0.05 0.62 -0.75 4.29 4.22 2d2cA1 GLU 156 HB2 0.01 0.06 0.12 -0.04 2.09 2.24 2d2cA1 GLU 156 HB3 0.01 -0.09 0.01 -0.04 1.99 1.88 2d2cA1 GLU 156 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34 2d2cA1 GLU 156 HG3 0.02 0.08 0.15 -0.04 2.34 2.55 2d2cA1 ALA 157 H 0.01 0.26 -0.08 -0.55 8.40 8.05 2d2cA1 ALA 157 HA 0.01 0.01 0.51 -0.75 4.34 4.12 2d2cA1 ALA 157 HB3 0.01 0.00 0.14 -0.04 1.41 1.52 2d2cA1 ILE 158 H 0.01 0.53 0.23 -0.55 8.25 8.47 2d2cA1 ILE 158 HA 0.01 0.09 0.59 -0.75 4.18 4.11 2d2cA1 ILE 158 HB 0.01 0.03 -0.52 -0.04 1.89 1.37 2d2cA1 ILE 158 HG12 0.01 -0.01 -0.05 -0.04 1.49 1.40 2d2cA1 ILE 158 HG13 0.01 -0.12 -1.34 -0.04 1.21 -0.28 2d2cA1 ILE 158 HG23 0.01 0.04 -0.01 -0.04 0.93 0.93 2d2cA1 ILE 158 HD13 0.01 0.10 -0.09 -0.04 0.88 0.86 2d2cA1 PRO 159 HA 0.01 0.12 0.60 -0.51 4.44 4.66 2d2cA1 PRO 159 HB2 0.01 -0.02 0.10 -0.04 2.28 2.32 2d2cA1 PRO 159 HB3 0.01 0.05 0.11 -0.04 2.02 2.14 2d2cA1 PRO 159 HG2 0.01 -0.01 -0.05 -0.04 2.03 1.93 2d2cA1 PRO 159 HG3 0.01 0.06 0.04 -0.04 2.03 2.09 2d2cA1 PRO 159 HD2 0.01 0.14 0.19 -0.04 3.68 3.98 2d2cA1 PRO 159 HD3 0.01 0.15 0.11 -0.04 3.65 3.88 2d2cA1 VAL 160 H 0.01 0.11 0.18 -0.55 8.24 7.98 2d2cA1 VAL 160 HA 0.01 0.07 0.36 -0.75 4.13 3.81 2d2cA1 VAL 160 HB 0.01 0.11 -0.02 -0.04 2.12 2.17 2d2cA1 VAL 160 HG13 0.01 -0.01 0.09 -0.04 0.97 1.01 2d2cA1 VAL 160 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 2d2cA1 VAL 161 H 0.01 0.17 0.11 -0.55 8.24 7.98 2d2cA1 VAL 161 HA 0.01 0.00 0.65 -0.75 4.13 4.04 2d2cA1 VAL 161 HB 0.01 0.16 0.17 -0.04 2.12 2.42 2d2cA1 VAL 161 HG13 0.01 -0.01 0.04 -0.04 0.97 0.96 2d2cA1 VAL 161 HG23 0.01 0.00 0.01 -0.04 0.95 0.92 2d2cA1 GLY 162 H 0.01 0.59 -0.70 -0.55 8.43 7.78 2d2cA1 GLY 162 HA2 0.01 0.06 0.53 -0.51 4.01 4.10 2d2cA1 GLY 162 HA3 0.01 0.07 0.18 -0.51 4.01 3.76 2d2cA1 VAL 163 H 0.01 0.24 -0.19 -0.55 8.24 7.75 2d2cA1 VAL 163 HA 0.01 0.28 0.61 -0.75 4.13 4.28 2d2cA1 VAL 163 HB 0.01 -0.08 0.17 -0.04 2.12 2.18 2d2cA1 VAL 163 HG13 0.01 -0.04 -0.06 -0.04 0.97 0.84 2d2cA1 VAL 163 HG23 0.01 0.22 0.24 -0.04 0.95 1.37 2d2cA1 LEU 164 H 0.01 0.07 -0.11 -0.55 8.37 7.79 2d2cA1 LEU 164 HA 0.01 0.05 0.40 -0.75 4.35 4.06 2d2cA1 LEU 164 HB2 0.01 -0.03 0.20 -0.04 1.64 1.77 2d2cA1 LEU 164 HB3 0.01 0.02 0.18 -0.04 1.64 1.81 2d2cA1 LEU 164 HG 0.01 0.02 0.07 -0.04 1.64 1.69 2d2cA1 LEU 164 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2d2cA1 LEU 164 HD23 0.01 0.01 -0.00 -0.04 0.89 0.86 2d2cA1 ILE 165 H 0.01 0.76 -0.60 -0.55 8.25 7.87 2d2cA1 ILE 165 HA 0.01 0.11 0.74 -0.75 4.18 4.29 2d2cA1 ILE 165 HB 0.01 0.16 -0.22 -0.04 1.89 1.80 2d2cA1 ILE 165 HG12 0.01 -0.02 0.06 -0.04 1.49 1.50 2d2cA1 ILE 165 HG13 0.01 -0.02 -0.03 -0.04 1.21 1.13 2d2cA1 ILE 165 HG23 0.01 0.03 -0.07 -0.04 0.93 0.86 2d2cA1 ILE 165 HD13 0.01 -0.04 -0.17 -0.04 0.88 0.63 2d2cA1 SER 166 H 0.02 0.45 0.11 -0.55 8.46 8.48 2d2cA1 SER 166 HA 0.03 0.04 0.28 -0.75 4.49 4.09 2d2cA1 SER 166 HB2 0.03 0.20 0.05 -0.04 3.95 4.19 2d2cA1 SER 166 HB3 0.02 -0.04 -0.15 -0.04 3.93 3.72 2d2cA1 ASP 167 H 0.02 0.03 -0.80 -0.55 8.40 7.11 2d2cA1 ASP 167 HA 0.03 0.07 0.35 -0.75 4.63 4.33 2d2cA1 ASP 167 HB2 0.02 0.02 -0.10 -0.04 2.71 2.61 2d2cA1 ASP 167 HB3 0.02 0.03 -0.07 -0.04 2.70 2.64 2d2cA1 LEU 168 H 0.03 0.75 -0.05 -0.55 8.37 8.55 2d2cA1 LEU 168 HA 0.03 -0.03 0.27 -0.75 4.35 3.87 2d2cA1 LEU 168 HB2 0.02 0.02 -0.03 -0.04 1.64 1.62 2d2cA1 LEU 168 HB3 0.02 -0.07 0.13 -0.04 1.64 1.68 2d2cA1 LEU 168 HG 0.02 0.27 0.21 -0.04 1.64 2.09 2d2cA1 LEU 168 HD13 0.01 -0.02 0.03 -0.04 0.93 0.92 2d2cA1 LEU 168 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.82 2d2cA1 LEU 169 H 0.07 0.11 -1.41 -0.55 8.37 6.59 2d2cA1 LEU 169 HA 0.11 0.15 0.93 -0.75 4.35 4.78 2d2cA1 LEU 169 HB2 0.12 0.26 0.22 -0.04 1.64 2.20 2d2cA1 LEU 169 HB3 0.28 -0.04 -0.00 -0.04 1.64 1.84 2d2cA1 LEU 169 HG 0.00 -0.03 -0.07 -0.04 1.64 1.50 2d2cA1 LEU 169 HD13 0.03 -0.03 -0.33 -0.04 0.93 0.55 2d2cA1 LEU 169 HD23 0.07 -0.01 0.01 -0.04 0.89 0.93 2d2cA1 ARG 170 H 0.10 0.25 0.19 -0.55 8.46 8.45 2d2cA1 ARG 170 HA 0.06 0.11 0.59 -0.75 4.34 4.34 2d2cA1 ARG 170 HB2 0.03 0.09 -0.08 -0.04 1.90 1.90 2d2cA1 ARG 170 HB3 0.00 -0.16 0.04 -0.04 1.80 1.64 2d2cA1 ARG 170 HG2 0.01 0.06 0.08 -0.04 1.67 1.78 2d2cA1 ARG 170 HG3 0.07 -0.02 0.05 -0.04 1.67 1.73 2d2cA1 ARG 170 HD2 0.06 0.04 0.06 -0.04 3.22 3.34 2d2cA1 ARG 170 HD3 0.07 0.16 0.16 -0.04 3.22 3.57 2d2cA1 GLY 171 H 0.06 0.63 -0.13 -0.55 8.43 8.45 2d2cA1 GLY 171 HA2 0.04 0.04 0.24 -0.51 4.01 3.82 2d2cA1 GLY 171 HA3 0.04 -0.08 0.13 -0.51 4.01 3.58 2d2cA1 GLY 172 H 0.01 0.74 -0.04 -0.55 8.43 8.59 2d2cA1 GLY 172 HA2 0.00 0.11 0.49 -0.51 4.01 4.10 2d2cA1 GLY 172 HA3 -0.00 -0.27 0.32 -0.51 4.01 3.54 2d2cA1 SER 173 H -0.00 -0.00 0.12 -0.55 8.46 8.03 2d2cA1 SER 173 HA 0.00 0.19 0.49 -0.75 4.49 4.42 2d2cA1 SER 173 HB2 -0.00 -0.12 0.14 -0.04 3.95 3.93 2d2cA1 SER 173 HB3 0.00 0.07 0.03 -0.04 3.93 3.99 2d2cA1 SER 174 H -0.01 -0.17 0.01 -0.55 8.46 7.75 2d2cA1 SER 174 HA -0.02 0.26 0.70 -0.75 4.49 4.68 2d2cA1 SER 174 HB2 -0.04 0.11 0.03 -0.04 3.95 4.01 2d2cA1 SER 174 HB3 -0.02 0.04 0.04 -0.04 3.93 3.96 2d2cA1 VAL 175 H -0.03 -0.06 0.11 -0.55 8.24 7.72 2d2cA1 VAL 175 HA -0.03 0.30 0.70 -0.75 4.13 4.35 2d2cA1 VAL 175 HB -0.04 -0.06 -0.00 -0.04 2.12 1.98 2d2cA1 VAL 175 HG13 -0.04 0.03 0.10 -0.04 0.97 1.03 2d2cA1 VAL 175 HG23 -0.08 0.03 -0.24 -0.04 0.95 0.62 2d2cA1 GLY 176 H -0.02 -0.15 0.07 -0.55 8.43 7.78 2d2cA1 GLY 176 HA2 -0.01 0.03 0.38 -0.51 4.01 3.90 2d2cA1 GLY 176 HA3 -0.01 -0.01 0.38 -0.51 4.01 3.86 2d2cA1 GLN 177 H -0.01 0.10 0.18 -0.55 8.47 8.19 2d2cA1 GLN 177 HA -0.01 0.07 0.41 -0.75 4.36 4.08 2d2cA1 GLN 177 HB2 -0.01 -0.00 0.21 -0.04 2.15 2.30 2d2cA1 GLN 177 HB3 -0.02 -0.05 0.12 -0.04 2.02 2.04 2d2cA1 GLN 177 HG2 -0.03 -0.07 0.12 -0.04 2.40 2.37 2d2cA1 GLN 177 HG3 -0.04 0.01 0.08 -0.04 2.39 2.40 2d2cA1 GLN 177 HE21 -0.06 0.10 0.02 -0.04 6.97 6.99 2d2cA1 GLN 177 HE22 -0.06 -0.02 0.04 -0.04 7.69 7.61 2d2cA1 ALA 178 H -0.01 -0.07 -0.45 -0.55 8.40 7.32 2d2cA1 ALA 178 HA 0.01 -0.06 0.26 -0.75 4.34 3.79 2d2cA1 ALA 178 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 2d2cA1 THR 179 H -0.01 0.46 -0.06 -0.55 8.28 8.12 2d2cA1 THR 179 HA 0.01 -0.04 0.43 -0.75 4.39 4.03 2d2cA1 THR 179 HB -0.13 -0.01 0.08 -0.04 4.32 4.22 2d2cA1 THR 179 HG23 -0.30 -0.04 0.06 -0.04 1.22 0.91 2d2cA1 LEU 180 H -0.03 0.73 -0.24 -0.55 8.37 8.29 2d2cA1 LEU 180 HA 0.01 0.05 0.48 -0.75 4.35 4.14 2d2cA1 LEU 180 HB2 0.02 0.02 0.07 -0.04 1.64 1.71 2d2cA1 LEU 180 HB3 0.01 -0.07 0.12 -0.04 1.64 1.66 2d2cA1 LEU 180 HG 0.13 -0.04 -0.29 -0.04 1.64 1.39 2d2cA1 LEU 180 HD13 0.18 0.01 -0.03 -0.04 0.93 1.05 2d2cA1 LEU 180 HD23 -0.05 -0.09 -0.42 -0.04 0.89 0.28 2d2cA1 THR 181 H 0.04 0.10 0.01 -0.55 8.28 7.87 2d2cA1 THR 181 HA 0.09 -0.04 0.33 -0.75 4.39 4.01 2d2cA1 THR 181 HB 0.03 0.04 0.01 -0.04 4.32 4.36 2d2cA1 THR 181 HG23 -0.01 -0.00 -0.01 -0.04 1.22 1.16 2d2cA1 ARG 182 H 0.14 0.59 -0.49 -0.55 8.46 8.15 2d2cA1 ARG 182 HA 0.13 -0.06 0.36 -0.75 4.34 4.01 2d2cA1 ARG 182 HB2 0.34 0.27 0.06 -0.04 1.90 2.52 2d2cA1 ARG 182 HB3 0.17 -0.00 -0.04 -0.04 1.80 1.88 2d2cA1 ARG 182 HG2 0.10 -0.02 -0.40 -0.04 1.67 1.31 2d2cA1 ARG 182 HG3 0.11 -0.00 -0.38 -0.04 1.67 1.36 2d2cA1 ARG 182 HD2 0.07 0.04 -0.08 -0.04 3.22 3.21 2d2cA1 ARG 182 HD3 0.07 -0.10 -0.17 -0.04 3.22 2.98 2d2cA1 TYR 183 H 0.53 0.52 0.03 -0.55 8.29 8.81 2d2cA1 TYR 183 HA 0.09 -0.03 0.49 -0.75 4.56 4.36 2d2cA1 TYR 183 HB2 0.13 0.18 0.39 -0.04 3.06 3.72 2d2cA1 TYR 183 HB3 0.12 -0.14 0.06 -0.04 2.98 2.98 2d2cA1 TYR 183 HD2 0.09 -0.01 0.18 -0.04 7.15 7.37 2d2cA1 TYR 183 HE2 0.07 0.01 -0.09 -0.04 6.85 6.80 2d2cA1 TYR 184 H 0.40 0.60 -0.01 -0.55 8.29 8.73 2d2cA1 TYR 184 HA 0.19 -0.02 0.30 -0.75 4.56 4.28 2d2cA1 TYR 184 HB2 0.18 0.00 -0.00 -0.04 3.06 3.20 2d2cA1 TYR 184 HB3 0.13 -0.01 0.10 -0.04 2.98 3.17 2d2cA1 TYR 184 HD2 0.29 0.01 -0.24 -0.04 7.15 7.17 2d2cA1 TYR 184 HE2 0.41 0.00 -0.10 -0.04 6.85 7.12 2d2cA1 SER 185 H 0.39 0.49 -0.03 -0.55 8.46 8.76 2d2cA1 SER 185 HA 0.40 -0.04 0.34 -0.75 4.49 4.43 2d2cA1 SER 185 HB2 0.13 -0.08 0.13 -0.04 3.95 4.09 2d2cA1 SER 185 HB3 0.17 0.35 0.19 -0.04 3.93 4.59 2d2cA1 ALA 186 H 0.18 0.51 -0.75 -0.55 8.40 7.78 2d2cA1 ALA 186 HA 0.10 -0.19 0.69 -0.75 4.34 4.19 2d2cA1 ALA 186 HB3 -0.03 0.06 0.26 -0.04 1.41 1.66 2d2cA1 HIS 187 H 0.11 0.65 0.28 -0.55 8.41 8.91 2d2cA1 HIS 187 HA -0.22 -0.06 0.37 -0.75 4.63 3.96 2d2cA1 HIS 187 HB2 -0.00 -0.06 0.16 -0.04 3.26 3.32 2d2cA1 HIS 187 HB3 -0.08 0.03 0.09 -0.04 3.20 3.19 2d2cA1 HIS 187 HD2 0.03 0.04 -0.31 -0.04 6.97 6.69 2d2cA1 HIS 187 HE1 0.23 -0.02 0.00 -0.04 7.75 7.92 2d2cA1 THR 188 H 0.09 0.64 -0.32 -0.55 8.28 8.15 2d2cA1 THR 188 HA 0.13 0.15 0.88 -0.75 4.39 4.80 2d2cA1 THR 188 HB 0.06 -0.03 0.02 -0.04 4.32 4.33 2d2cA1 THR 188 HG23 -0.72 0.05 -0.12 -0.04 1.22 0.38 2d2cA1 PHE 189 H 0.30 0.32 -0.17 -0.55 8.34 8.24 2d2cA1 PHE 189 HA 0.41 0.21 1.20 -0.75 4.62 5.68 2d2cA1 PHE 189 HB2 0.24 -0.14 0.05 -0.04 3.15 3.26 2d2cA1 PHE 189 HB3 0.17 0.29 0.33 -0.04 3.06 3.80 2d2cA1 PHE 189 HD2 0.23 0.01 -0.06 -0.04 7.28 7.42 2d2cA1 PHE 189 HE2 -0.09 -0.04 -0.02 -0.04 7.38 7.18 2d2cA1 PHE 189 HZ -0.36 -0.04 -0.01 -0.04 7.32 6.86 2d2cA1 VAL 190 H 0.28 0.42 0.50 -0.55 8.24 8.89 2d2cA1 VAL 190 HA 0.08 0.01 0.48 -0.75 4.13 3.95 2d2cA1 VAL 190 HB 0.03 -0.05 0.37 -0.04 2.12 2.44 2d2cA1 VAL 190 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.93 2d2cA1 VAL 190 HG23 0.18 0.03 0.06 -0.04 0.95 1.17 2d2cA1 LEU 191 H -0.11 0.00 0.08 -0.55 8.37 7.79 2d2cA1 LEU 191 HA -0.12 -0.15 0.36 -0.75 4.35 3.68 2d2cA1 LEU 191 HB2 -0.92 0.21 -0.05 -0.04 1.64 0.85 2d2cA1 LEU 191 HB3 -0.87 -0.08 -0.05 -0.04 1.64 0.60 2d2cA1 LEU 191 HG -0.26 -0.08 0.04 -0.04 1.64 1.29 2d2cA1 LEU 191 HD13 -0.21 0.03 -0.13 -0.04 0.93 0.58 2d2cA1 LEU 191 HD23 -0.49 0.03 -0.15 -0.04 0.89 0.24 2d2cA1 PRO 192 HA 0.45 -0.07 0.30 -0.51 4.44 4.62 2d2cA1 PRO 192 HB2 -0.07 -0.02 0.02 -0.04 2.28 2.16 2d2cA1 PRO 192 HB3 0.22 0.02 0.03 -0.04 2.02 2.26 2d2cA1 PRO 192 HG2 0.13 0.36 -0.51 -0.04 2.03 1.98 2d2cA1 PRO 192 HG3 0.12 0.13 -1.19 -0.04 2.03 1.05 2d2cA1 PRO 192 HD2 0.00 -0.07 -1.25 -0.04 3.68 2.32 2d2cA1 PRO 192 HD3 -0.11 0.24 -0.33 -0.04 3.65 3.41 2d2cA1 TRP 193 H 0.18 0.40 -0.76 -0.55 7.97 7.25 2d2cA1 TRP 193 HA 0.00 0.14 0.98 -0.75 4.62 4.99 2d2cA1 TRP 193 HB2 -0.20 0.45 0.19 -0.04 3.23 3.63 2d2cA1 TRP 193 HB3 -0.09 -0.14 -0.02 -0.04 3.23 2.95 2d2cA1 TRP 193 HD1 -0.03 -0.11 0.07 -0.04 7.22 7.11 2d2cA1 TRP 193 HE1 -0.02 -0.05 0.03 -0.04 10.20 10.12 2d2cA1 TRP 193 HE3 -0.64 0.82 0.17 -0.04 7.59 7.89 2d2cA1 TRP 193 HZ2 0.00 -0.06 0.02 -0.04 7.44 7.36 2d2cA1 TRP 193 HZ3 -0.37 -0.01 0.09 -0.04 7.13 6.80 2d2cA1 TRP 193 HH2 0.07 -0.05 0.02 -0.04 7.19 7.20 2d2cA1 LEU 194 H 0.14 0.22 0.06 -0.55 8.37 8.25 2d2cA1 LEU 194 HA 0.22 0.04 0.41 -0.75 4.35 4.26 2d2cA1 LEU 194 HB2 -0.07 -0.05 0.15 -0.04 1.64 1.64 2d2cA1 LEU 194 HB3 -0.07 -0.01 0.03 -0.04 1.64 1.54 2d2cA1 LEU 194 HG 0.02 0.03 -0.08 -0.04 1.64 1.57 2d2cA1 LEU 194 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.81 2d2cA1 LEU 194 HD23 0.10 -0.02 -0.06 -0.04 0.89 0.87 2d2cA1 ILE 195 H 0.04 0.39 0.05 -0.55 8.25 8.18 2d2cA1 ILE 195 HA -0.04 -0.03 0.25 -0.75 4.18 3.61 2d2cA1 ILE 195 HB 0.17 -0.02 0.02 -0.04 1.89 2.03 2d2cA1 ILE 195 HG12 -0.31 0.02 -0.30 -0.04 1.49 0.85 2d2cA1 ILE 195 HG13 -0.13 -0.03 0.01 -0.04 1.21 1.01 2d2cA1 ILE 195 HG23 0.12 0.15 -0.13 -0.04 0.93 1.03 2d2cA1 ILE 195 HD13 -0.18 0.00 -0.07 -0.04 0.88 0.59 2d2cA1 ALA 196 H 0.00 0.14 -0.88 -0.55 8.40 7.11 2d2cA1 ALA 196 HA -0.16 -0.03 0.28 -0.75 4.34 3.67 2d2cA1 ALA 196 HB3 -0.06 0.13 0.13 -0.04 1.41 1.57 2d2cA1 VAL 197 H 0.12 0.67 0.15 -0.55 8.24 8.63 2d2cA1 VAL 197 HA 0.03 -0.04 0.39 -0.75 4.13 3.76 2d2cA1 VAL 197 HB 0.32 0.03 0.26 -0.04 2.12 2.68 2d2cA1 VAL 197 HG13 -0.10 -0.03 -0.08 -0.04 0.97 0.72 2d2cA1 VAL 197 HG23 0.17 0.11 0.10 -0.04 0.95 1.29 2d2cA1 PHE 198 H 0.51 0.54 -0.11 -0.55 8.34 8.73 2d2cA1 PHE 198 HA -0.06 -0.08 0.36 -0.75 4.62 4.08 2d2cA1 PHE 198 HB2 -0.09 0.10 -0.05 -0.04 3.15 3.06 2d2cA1 PHE 198 HB3 -0.07 -0.04 -0.07 -0.04 3.06 2.83 2d2cA1 PHE 198 HD2 -0.02 0.10 -0.01 -0.04 7.28 7.31 2d2cA1 PHE 198 HE2 -0.00 0.00 -0.02 -0.04 7.38 7.32 2d2cA1 PHE 198 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 2d2cA1 MET 199 H -0.09 0.83 -0.20 -0.55 8.47 8.46 2d2cA1 MET 199 HA -0.55 -0.05 0.46 -0.75 4.52 3.63 2d2cA1 MET 199 HB2 -0.24 0.21 0.22 -0.04 2.15 2.30 2d2cA1 MET 199 HB3 -0.58 -0.11 0.03 -0.04 2.03 1.33 2d2cA1 MET 199 HG2 -0.32 -0.12 0.02 -0.04 2.63 2.16 2d2cA1 MET 199 HG3 -0.23 0.61 0.04 -0.04 2.56 2.93 2d2cA1 MET 199 HE3 -0.15 -0.02 -0.01 -0.04 2.10 1.88 2d2cA1 LEU 200 H -0.15 0.66 -0.01 -0.55 8.37 8.32 2d2cA1 LEU 200 HA 0.04 -0.03 0.42 -0.75 4.35 4.03 2d2cA1 LEU 200 HB2 -0.05 0.29 0.30 -0.04 1.64 2.14 2d2cA1 LEU 200 HB3 -0.01 -0.08 0.03 -0.04 1.64 1.54 2d2cA1 LEU 200 HG 0.02 -0.03 0.00 -0.04 1.64 1.59 2d2cA1 LEU 200 HD13 0.10 -0.02 0.03 -0.04 0.93 1.00 2d2cA1 LEU 200 HD23 0.00 0.06 -0.05 -0.04 0.89 0.85 2d2cA1 LEU 201 H -0.14 0.59 0.01 -0.55 8.37 8.29 2d2cA1 LEU 201 HA -0.07 -0.02 0.33 -0.75 4.35 3.83 2d2cA1 LEU 201 HB2 -0.21 0.05 0.14 -0.04 1.64 1.57 2d2cA1 LEU 201 HB3 -0.14 -0.06 -0.05 -0.04 1.64 1.35 2d2cA1 LEU 201 HG -0.16 -0.01 -0.01 -0.04 1.64 1.43 2d2cA1 LEU 201 HD13 -0.22 -0.02 -0.16 -0.04 0.93 0.49 2d2cA1 LEU 201 HD23 -0.49 -0.02 -0.05 -0.04 0.89 0.29 2d2cA1 HIS 202 H -0.09 0.85 -0.16 -0.55 8.41 8.48 2d2cA1 HIS 202 HA -0.05 -0.14 0.38 -0.75 4.63 4.06 2d2cA1 HIS 202 HB2 -0.23 0.14 0.19 -0.04 3.26 3.32 2d2cA1 HIS 202 HB3 -0.67 0.16 0.21 -0.04 3.20 2.87 2d2cA1 HIS 202 HD2 0.16 -0.01 -0.11 -0.04 6.97 6.97 2d2cA1 HIS 202 HE1 0.07 -0.06 0.16 -0.04 7.75 7.87 2d2cA1 PHE 203 H -0.32 0.70 -0.14 -0.55 8.34 8.02 2d2cA1 PHE 203 HA 0.05 -0.03 0.55 -0.75 4.62 4.44 2d2cA1 PHE 203 HB2 0.00 -0.02 0.21 -0.04 3.15 3.30 2d2cA1 PHE 203 HB3 0.00 -0.04 0.03 -0.04 3.06 3.02 2d2cA1 PHE 203 HD2 0.05 -0.04 -0.09 -0.04 7.28 7.16 2d2cA1 PHE 203 HE2 -0.05 -0.06 -0.07 -0.04 7.38 7.16 2d2cA1 PHE 203 HZ -0.12 -0.05 -0.02 -0.04 7.32 7.09 2d2cA1 LEU 204 H 0.13 0.76 0.21 -0.55 8.37 8.92 2d2cA1 LEU 204 HA 0.07 -0.03 0.30 -0.75 4.35 3.94 2d2cA1 LEU 204 HB2 0.01 -0.04 0.09 -0.04 1.64 1.66 2d2cA1 LEU 204 HB3 0.02 -0.06 -0.04 -0.04 1.64 1.52 2d2cA1 LEU 204 HG 0.05 0.15 0.04 -0.04 1.64 1.84 2d2cA1 LEU 204 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.72 2d2cA1 LEU 204 HD23 0.04 -0.01 0.02 -0.04 0.89 0.89 2d2cA1 MET 205 H 0.01 0.57 -0.20 -0.55 8.47 8.30 2d2cA1 MET 205 HA 0.01 -0.05 0.36 -0.75 4.52 4.09 2d2cA1 MET 205 HB2 -0.03 0.09 0.11 -0.04 2.15 2.28 2d2cA1 MET 205 HB3 -0.01 -0.16 0.02 -0.04 2.03 1.84 2d2cA1 MET 205 HG2 -0.01 -0.05 0.01 -0.04 2.63 2.53 2d2cA1 MET 205 HG3 -0.03 0.23 0.06 -0.04 2.56 2.79 2d2cA1 MET 205 HE3 -0.06 -0.02 -0.37 -0.04 2.10 1.61 2d2cA1 ILE 206 H 0.03 0.34 -0.12 -0.55 8.25 7.94 2d2cA1 ILE 206 HA 0.03 -0.23 0.45 -0.75 4.18 3.67 2d2cA1 ILE 206 HB 0.14 0.19 0.41 -0.04 1.89 2.59 2d2cA1 ILE 206 HG12 0.01 -0.21 0.13 -0.04 1.49 1.37 2d2cA1 ILE 206 HG13 -0.05 0.47 0.40 -0.04 1.21 2.00 2d2cA1 ILE 206 HG23 0.07 -0.06 0.02 -0.04 0.93 0.92 2d2cA1 ILE 206 HD13 0.18 -0.09 -0.03 -0.04 0.88 0.90 2d2cA1 ARG 207 H 0.03 0.15 0.37 -0.55 8.46 8.46 2d2cA1 ARG 207 HA 0.05 0.08 0.63 -0.75 4.34 4.34 2d2cA1 ARG 207 HB2 0.10 -0.10 0.24 -0.04 1.90 2.10 2d2cA1 ARG 207 HB3 0.07 0.18 0.02 -0.04 1.80 2.02 2d2cA1 ARG 207 HG2 0.04 0.46 0.22 -0.04 1.67 2.34 2d2cA1 ARG 207 HG3 0.04 -0.15 0.14 -0.04 1.67 1.65 2d2cA1 ARG 207 HD2 0.08 -0.05 0.09 -0.04 3.22 3.30 2d2cA1 ARG 207 HD3 0.05 0.06 0.07 -0.04 3.22 3.36 2d2cA1 LYS 208 H 0.02 0.12 0.01 -0.55 8.42 8.02 2d2cA1 LYS 208 HA 0.00 0.19 0.76 -0.75 4.32 4.51 2d2cA1 LYS 208 HB2 0.00 -0.01 0.06 -0.04 1.87 1.88 2d2cA1 LYS 208 HB3 -0.01 -0.08 0.18 -0.04 1.79 1.84 2d2cA1 LYS 208 HG2 0.00 0.11 -0.13 -0.04 1.46 1.41 2d2cA1 LYS 208 HG3 0.02 -0.26 -0.37 -0.04 1.46 0.81 2d2cA1 LYS 208 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.56 2d2cA1 LYS 208 HD3 -0.00 -0.13 -0.09 -0.04 1.68 1.42 2d2cA1 LYS 208 HE2 0.01 0.26 -0.05 -0.04 2.99 3.17 2d2cA1 LYS 208 HE3 0.01 -0.06 -0.14 -0.04 2.99 2.76 2d2cA1 GLN 209 H -0.05 0.11 0.15 -0.55 8.47 8.13 2d2cA1 GLN 209 HA -0.09 0.14 0.60 -0.75 4.36 4.26 2d2cA1 GLN 209 HB2 -0.20 -0.09 0.21 -0.04 2.15 2.02 2d2cA1 GLN 209 HB3 -0.07 0.18 -0.14 -0.04 2.02 1.95 2d2cA1 GLN 209 HG2 -0.06 -0.00 -0.05 -0.04 2.40 2.25 2d2cA1 GLN 209 HG3 -0.15 -0.06 -0.11 -0.04 2.39 2.03 2d2cA1 GLN 209 HE21 -0.05 0.00 0.05 -0.04 6.97 6.94 2d2cA1 GLN 209 HE22 -0.18 -0.09 -0.02 -0.04 7.69 7.37 2d2cA1 GLY 210 H -0.36 0.28 0.13 -0.55 8.43 7.93 2d2cA1 GLY 210 HA2 -0.16 0.09 0.43 -0.51 4.01 3.86 2d2cA1 GLY 210 HA3 -0.16 -0.06 0.37 -0.51 4.01 3.66 2d2cA1 ILE 211 H -0.04 0.06 0.08 -0.55 8.25 7.79 2d2cA1 ILE 211 HA 0.07 -0.04 0.40 -0.75 4.18 3.86 2d2cA1 ILE 211 HB 0.15 0.31 0.40 -0.04 1.89 2.71 2d2cA1 ILE 211 HG12 0.10 0.03 -0.06 -0.04 1.49 1.52 2d2cA1 ILE 211 HG13 -0.18 -0.11 -0.34 -0.04 1.21 0.54 2d2cA1 ILE 211 HG23 0.16 -0.01 -0.13 -0.04 0.93 0.91 2d2cA1 ILE 211 HD13 0.16 0.13 -0.25 -0.04 0.88 0.88 2d2cA1 SER 212 H 0.05 0.16 0.07 -0.55 8.46 8.19 2d2cA1 SER 212 HA 0.03 0.24 0.94 -0.75 4.49 4.94 2d2cA1 SER 212 HB2 -0.00 0.00 0.22 -0.04 3.95 4.13 2d2cA1 SER 212 HB3 -0.01 0.06 0.10 -0.04 3.93 4.04 2d2cA1 GLY 213 H 0.05 0.22 -0.06 -0.55 8.43 8.09 2d2cA1 GLY 213 HA2 0.02 0.17 0.67 -0.51 4.01 4.36 2d2cA1 GLY 213 HA3 0.03 0.01 0.32 -0.51 4.01 3.87 2d2cA1 PRO 214 HA 0.00 0.21 0.54 -0.51 4.44 4.68 2d2cA1 PRO 214 HB2 -0.00 0.04 0.08 -0.04 2.28 2.35 2d2cA1 PRO 214 HB3 0.00 0.03 0.03 -0.04 2.02 2.05 2d2cA1 PRO 214 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 2d2cA1 PRO 214 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 2d2cA1 PRO 214 HD2 0.01 0.10 0.17 -0.04 3.68 3.92 2d2cA1 PRO 214 HD3 0.01 0.13 0.12 -0.04 3.65 3.86