============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 5 1.040 18.930 35.794 24.475 -99.200 -91.000 TRP6 5 1.020 19.717 37.751 23.407 -99.200 -91.000 TRP 7 1.040 15.504 37.049 27.004 -99.200 -91.000 TRP6 7 1.020 15.525 39.175 25.964 -99.200 -91.000 PHE 18 1.000 12.406 30.412 50.575 -99.200 -91.000 TRP 26 1.040 0.395 28.271 40.836 -99.200 -91.000 TRP6 26 1.020 -1.103 30.091 40.616 -99.200 -91.000 PHE 28 1.000 7.129 33.293 43.892 -99.200 -91.000 HIS 38 0.900 6.214 46.822 32.092 -99.200 -91.000 TYR 64 0.840 -3.291 20.457 45.756 -99.200 -91.000 TRP 67 1.040 -3.148 24.548 35.391 -99.200 -91.000 TRP6 67 1.020 -1.832 23.054 34.112 -99.200 -91.000 HIS 68 0.900 1.950 27.502 31.967 -99.200 -91.000 TYR 69 0.840 -4.027 27.455 30.891 -99.200 -91.000 PHE 72 1.000 1.792 34.081 31.369 -99.200 -91.000 TRP 74 1.040 -7.185 37.204 37.643 -99.200 -91.000 TRP6 74 1.020 -5.936 39.112 38.281 -99.200 -91.000 HIS 78 0.900 -9.650 39.729 36.603 -99.200 -91.000 TYR 87 0.840 -2.659 41.340 46.209 -99.200 -91.000 TYR 89 0.840 4.819 34.407 48.158 -99.200 -91.000 TYR 110 0.840 -3.448 33.542 27.441 -99.200 -91.000 PHE 131 1.000 6.929 29.974 20.923 -99.200 -91.000 PHE 146 1.000 13.494 21.765 39.760 -99.200 -91.000 HIS 147 0.900 12.261 19.330 47.835 -99.200 -91.000 PHE 148 1.000 16.988 14.116 46.412 -99.200 -91.000 TYR 149 0.840 20.638 22.109 39.836 -99.200 -91.000 TYR 154 0.840 17.322 17.396 36.803 -99.200 -91.000 TYR 163 0.840 8.730 12.779 31.481 -99.200 -91.000 HIS 167 0.900 8.607 24.616 40.861 -99.200 -91.000 PHE 168 1.000 3.276 25.433 35.965 -99.200 -91.000 TYR 174 0.840 19.632 29.749 23.161 -99.200 -91.000 TYR 182 0.840 23.934 25.625 29.798 -99.200 -91.000 TRP 183 1.040 15.809 24.311 27.306 -99.200 -91.000 TRP6 183 1.020 15.435 25.807 25.511 -99.200 -91.000 TRP 189 1.040 11.744 25.960 44.898 -99.200 -91.000 TRP6 189 1.020 12.097 23.622 45.059 -99.200 -91.000 TRP 193 1.040 17.193 24.761 44.608 -99.200 -91.000 TRP6 193 1.020 16.940 24.997 42.263 -99.200 -91.000 TYR 198 0.840 18.714 32.550 37.215 -99.200 -91.000 TYR 216 0.840 1.829 18.463 28.162 -99.200 -91.000 PHE 217 1.000 -0.085 24.349 29.004 -99.200 -91.000 TYR 220 0.840 4.461 32.804 24.167 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b1nA1 ALA 2 HA -0.07 -0.01 0.18 -0.75 4.34 3.69 2b1nA1 ALA 2 HB3 -0.04 -0.02 -0.03 -0.04 1.41 1.28 2b1nA1 PRO 3 HA 0.04 -0.01 0.42 -0.51 4.44 4.38 2b1nA1 PRO 3 HB2 0.11 0.06 -0.10 -0.04 2.28 2.31 2b1nA1 PRO 3 HB3 0.10 -0.02 0.17 -0.04 2.02 2.23 2b1nA1 PRO 3 HG2 0.04 0.04 0.06 -0.04 2.03 2.13 2b1nA1 PRO 3 HG3 0.03 0.02 0.07 -0.04 2.03 2.11 2b1nA1 PRO 3 HD2 -0.09 0.09 0.08 -0.04 3.68 3.70 2b1nA1 PRO 3 HD3 -0.11 0.15 0.13 -0.04 3.65 3.78 2b1nA1 GLU 4 H 0.04 0.09 0.18 -0.55 8.60 8.36 2b1nA1 GLU 4 HA 0.07 0.12 0.45 -0.75 4.29 4.17 2b1nA1 SER 5 H 0.01 0.11 -0.02 -0.55 8.46 8.02 2b1nA1 SER 5 HA -0.27 0.20 0.57 -0.75 4.49 4.24 2b1nA1 SER 5 HB2 -0.15 0.11 0.22 -0.04 3.95 4.09 2b1nA1 SER 5 HB3 -0.08 -0.08 -0.09 -0.04 3.93 3.64 2b1nA1 TRP 6 H -0.53 0.63 0.33 -0.55 7.97 7.85 2b1nA1 TRP 6 HA -0.34 0.09 0.64 -0.75 4.62 4.25 2b1nA1 TRP 6 HB2 -0.42 0.13 -0.24 -0.04 3.23 2.66 2b1nA1 TRP 6 HB3 -0.80 -0.07 -0.06 -0.04 3.23 2.26 2b1nA1 TRP 6 HD1 -0.33 -0.06 -0.23 -0.04 7.22 6.56 2b1nA1 TRP 6 HE1 -3.07 0.09 -0.08 -0.04 10.20 7.10 2b1nA1 TRP 6 HE3 -0.25 0.03 0.10 -0.04 7.59 7.43 2b1nA1 TRP 6 HZ2 -1.81 0.07 -0.00 -0.04 7.44 5.66 2b1nA1 TRP 6 HZ3 -0.20 -0.03 0.03 -0.04 7.13 6.90 2b1nA1 TRP 6 HH2 -0.31 0.01 0.02 -0.04 7.19 6.87 2b1nA1 ASP 7 H -1.21 0.26 0.07 -0.55 8.40 6.97 2b1nA1 ASP 7 HA -0.17 0.17 0.85 -0.75 4.63 4.73 2b1nA1 ASP 7 HB2 -0.18 0.07 -0.25 -0.04 2.71 2.30 2b1nA1 ASP 7 HB3 -0.30 0.02 0.07 -0.04 2.70 2.45 2b1nA1 TRP 8 H 0.14 0.83 0.26 -0.55 7.97 8.65 2b1nA1 TRP 8 HA -0.18 0.12 0.51 -0.75 4.62 4.32 2b1nA1 TRP 8 HB2 0.14 0.03 0.21 -0.04 3.23 3.57 2b1nA1 TRP 8 HB3 0.11 -0.05 0.01 -0.04 3.23 3.26 2b1nA1 TRP 8 HD1 0.35 0.01 0.00 -0.04 7.22 7.54 2b1nA1 TRP 8 HE1 0.31 0.69 -0.13 -0.04 10.20 11.03 2b1nA1 TRP 8 HE3 0.12 -0.16 0.05 -0.04 7.59 7.55 2b1nA1 TRP 8 HZ2 0.15 0.36 -0.20 -0.04 7.44 7.70 2b1nA1 TRP 8 HZ3 0.22 0.00 0.02 -0.04 7.13 7.33 2b1nA1 TRP 8 HH2 0.24 0.01 0.04 -0.04 7.19 7.43 2b1nA1 SER 9 H 0.14 0.11 -0.22 -0.55 8.46 7.94 2b1nA1 SER 9 HA 0.16 0.07 0.35 -0.75 4.49 4.31 2b1nA1 SER 9 HB2 0.07 0.08 0.06 -0.04 3.95 4.12 2b1nA1 SER 9 HB3 0.20 -0.02 0.02 -0.04 3.93 4.09 2b1nA1 LYS 10 H -0.09 0.30 -0.72 -0.55 8.42 7.35 2b1nA1 LYS 10 HA -0.06 0.17 0.79 -0.75 4.32 4.46 2b1nA1 LYS 10 HB2 -0.26 0.17 0.05 -0.04 1.87 1.79 2b1nA1 LYS 10 HB3 -0.14 -0.00 0.08 -0.04 1.79 1.68 2b1nA1 LYS 10 HG2 -0.11 0.02 -0.07 -0.04 1.46 1.26 2b1nA1 LYS 10 HG3 -0.14 -0.13 -0.15 -0.04 1.46 1.00 2b1nA1 LYS 10 HD2 -0.24 0.01 -0.01 -0.04 1.69 1.41 2b1nA1 LYS 10 HD3 -0.14 0.02 -0.02 -0.04 1.68 1.49 2b1nA1 LYS 10 HE2 -0.10 0.01 -0.06 -0.04 2.99 2.80 2b1nA1 LYS 10 HE3 -0.12 -0.05 -0.09 -0.04 2.99 2.69 2b1nA1 LYS 11 H -0.00 0.34 -0.08 -0.55 8.42 8.12 2b1nA1 LYS 11 HA -0.03 0.17 0.68 -0.75 4.32 4.38 2b1nA1 LYS 11 HB2 0.38 0.02 0.08 -0.04 1.87 2.30 2b1nA1 LYS 11 HB3 0.11 0.04 0.17 -0.04 1.79 2.06 2b1nA1 LYS 11 HG2 -0.34 0.01 0.18 -0.04 1.46 1.27 2b1nA1 LYS 11 HG3 -0.52 0.02 0.03 -0.04 1.46 0.95 2b1nA1 LYS 11 HD2 -0.35 0.04 0.01 -0.04 1.69 1.35 2b1nA1 LYS 11 HD3 -0.36 -0.02 -0.16 -0.04 1.68 1.10 2b1nA1 LYS 11 HE2 -1.34 -0.02 -0.02 -0.04 2.99 1.56 2b1nA1 LYS 11 HE3 -2.57 0.04 -0.03 -0.04 2.99 0.38 2b1nA1 GLY 12 H 0.06 0.11 -0.46 -0.55 8.43 7.58 2b1nA1 GLY 12 HA2 0.06 0.01 0.23 -0.51 4.01 3.81 2b1nA1 GLY 12 HA3 0.06 0.11 0.35 -0.51 4.01 4.02 2b1nA1 VAL 13 H 0.15 0.15 -0.15 -0.55 8.24 7.84 2b1nA1 VAL 13 HA 0.06 0.24 0.84 -0.75 4.13 4.51 2b1nA1 VAL 13 HB -0.07 0.01 0.18 -0.04 2.12 2.20 2b1nA1 VAL 13 HG13 0.13 0.06 -0.26 -0.04 0.97 0.86 2b1nA1 VAL 13 HG23 0.14 0.01 -0.11 -0.04 0.95 0.95 2b1nA1 ILE 14 H 0.11 0.09 -0.11 -0.55 8.25 7.79 2b1nA1 ILE 14 HA 0.08 0.19 0.97 -0.75 4.18 4.67 2b1nA1 ILE 14 HB 0.16 -0.01 0.06 -0.04 1.89 2.06 2b1nA1 ILE 14 HG12 0.20 -0.04 -0.51 -0.04 1.49 1.10 2b1nA1 ILE 14 HG13 0.25 -0.13 -0.26 -0.04 1.21 1.02 2b1nA1 ILE 14 HG23 0.19 0.09 -0.11 -0.04 0.93 1.07 2b1nA1 ILE 14 HD13 0.11 0.08 -0.13 -0.04 0.88 0.90 2b1nA1 THR 15 H 0.07 0.10 0.04 -0.55 8.28 7.94 2b1nA1 THR 15 HA 0.07 0.08 0.35 -0.75 4.39 4.13 2b1nA1 THR 15 HB 0.05 -0.06 0.06 -0.04 4.32 4.33 2b1nA1 THR 15 HG23 0.04 -0.01 -0.13 -0.04 1.22 1.07 2b1nA1 LYS 16 H 0.07 0.02 0.09 -0.55 8.42 8.05 2b1nA1 LYS 16 HA 0.11 0.10 0.37 -0.75 4.32 4.15 2b1nA1 LYS 16 HB2 0.08 0.02 0.10 -0.04 1.87 2.03 2b1nA1 LYS 16 HB3 0.07 0.01 0.12 -0.04 1.79 1.94 2b1nA1 LYS 16 HG2 0.06 -0.08 0.01 -0.04 1.46 1.41 2b1nA1 LYS 16 HG3 0.07 0.01 -0.40 -0.04 1.46 1.09 2b1nA1 LYS 16 HD2 0.06 0.06 -0.03 -0.04 1.69 1.74 2b1nA1 LYS 16 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.68 2b1nA1 LYS 16 HE2 0.06 -0.04 -0.04 -0.04 2.99 2.92 2b1nA1 LYS 16 HE3 0.07 -0.03 -0.12 -0.04 2.99 2.87 2b1nA1 VAL 17 H 0.11 0.11 0.14 -0.55 8.24 8.06 2b1nA1 VAL 17 HA 0.01 0.12 0.49 -0.75 4.13 4.00 2b1nA1 VAL 17 HB 0.11 -0.12 0.00 -0.04 2.12 2.07 2b1nA1 VAL 17 HG13 0.05 0.09 -0.21 -0.04 0.97 0.86 2b1nA1 VAL 17 HG23 0.05 0.06 0.09 -0.04 0.95 1.11 2b1nA1 LYS 18 H 0.01 0.18 0.19 -0.55 8.42 8.24 2b1nA1 LYS 18 HA 0.08 0.21 0.82 -0.75 4.32 4.68 2b1nA1 LYS 18 HB2 0.11 -0.03 -0.01 -0.04 1.87 1.90 2b1nA1 LYS 18 HB3 0.16 -0.05 0.06 -0.04 1.79 1.92 2b1nA1 LYS 18 HG2 0.09 0.02 -0.17 -0.04 1.46 1.37 2b1nA1 LYS 18 HG3 0.09 0.21 -0.15 -0.04 1.46 1.57 2b1nA1 LYS 18 HD2 0.23 -0.03 -0.03 -0.04 1.69 1.81 2b1nA1 LYS 18 HD3 0.10 -0.05 -0.02 -0.04 1.68 1.67 2b1nA1 LYS 18 HE2 0.04 -0.02 -0.05 -0.04 2.99 2.92 2b1nA1 LYS 18 HE3 0.05 0.09 -0.05 -0.04 2.99 3.04 2b1nA1 PHE 19 H 0.10 0.25 0.09 -0.55 8.34 8.23 2b1nA1 PHE 19 HA -0.15 0.12 0.78 -0.75 4.62 4.61 2b1nA1 PHE 19 HB2 -0.01 -0.02 -0.11 -0.04 3.15 2.97 2b1nA1 PHE 19 HB3 -0.01 0.05 0.11 -0.04 3.06 3.17 2b1nA1 PHE 19 HD2 -0.01 -0.02 -0.30 -0.04 7.28 6.91 2b1nA1 PHE 19 HE2 -0.06 0.08 -0.04 -0.04 7.38 7.32 2b1nA1 PHE 19 HZ -0.09 0.05 -0.03 -0.04 7.32 7.21 2b1nA1 GLN 20 H -0.65 0.53 0.28 -0.55 8.47 8.08 2b1nA1 GLN 20 HA -0.46 0.05 0.54 -0.75 4.36 3.74 2b1nA1 GLN 20 HB2 -0.24 -0.09 0.11 -0.04 2.15 1.89 2b1nA1 GLN 20 HB3 -1.02 -0.03 0.09 -0.04 2.02 1.01 2b1nA1 GLN 20 HG2 -0.56 0.03 0.18 -0.04 2.40 2.01 2b1nA1 GLN 20 HG3 -0.46 0.30 -0.05 -0.04 2.39 2.13 2b1nA1 GLN 20 HE21 0.06 -0.17 0.10 -0.04 6.97 6.92 2b1nA1 GLN 20 HE22 -0.22 0.34 0.17 -0.04 7.69 7.94 2b1nA1 GLY 21 H -1.57 -0.03 -0.21 -0.55 8.43 6.08 2b1nA1 GLY 21 HA2 -0.68 0.02 0.26 -0.51 4.01 3.11 2b1nA1 GLY 21 HA3 -0.22 0.10 0.32 -0.51 4.01 3.70 2b1nA1 GLN 22 H -0.14 0.15 0.12 -0.55 8.47 8.05 2b1nA1 GLN 22 HA -0.21 0.09 0.60 -0.75 4.36 4.08 2b1nA1 GLN 22 HB2 -0.09 0.04 0.26 -0.04 2.15 2.33 2b1nA1 GLN 22 HB3 -0.10 0.02 0.18 -0.04 2.02 2.08 2b1nA1 GLN 22 HG2 -0.09 -0.07 0.05 -0.04 2.40 2.25 2b1nA1 GLN 22 HG3 -0.07 0.02 0.06 -0.04 2.39 2.36 2b1nA1 GLN 22 HE21 -0.20 0.02 -0.07 -0.04 6.97 6.68 2b1nA1 GLN 22 HE22 -0.13 -0.07 -0.13 -0.04 7.69 7.32 2b1nA1 CYS 23 H -0.18 0.57 -0.05 -0.55 8.50 8.30 2b1nA1 CYS 23 HA -0.04 0.12 0.67 -0.75 4.58 4.57 2b1nA1 CYS 23 HB2 -0.06 0.42 -0.12 -0.04 2.97 3.17 2b1nA1 CYS 23 HB3 0.02 0.14 -0.03 -0.04 2.97 3.07 2b1nA1 GLY 24 H -0.00 0.75 0.25 -0.55 8.43 8.88 2b1nA1 GLY 24 HA2 -0.03 0.03 0.62 -0.51 4.01 4.12 2b1nA1 GLY 24 HA3 -0.01 0.25 0.36 -0.51 4.01 4.09 2b1nA1 SER 25 H 0.00 0.56 -0.26 -0.55 8.46 8.21 2b1nA1 SER 25 HA -0.35 0.24 0.81 -0.75 4.49 4.44 2b1nA1 SER 25 HB2 -0.40 -0.14 0.07 -0.04 3.95 3.44 2b1nA1 SER 25 HB3 -0.13 0.07 -0.23 -0.04 3.93 3.59 2b1nA1 GLY 26 H 0.16 0.29 -0.17 -0.55 8.43 8.17 2b1nA1 GLY 26 HA2 0.07 0.09 0.41 -0.51 4.01 4.07 2b1nA1 GLY 26 HA3 0.14 0.05 0.37 -0.51 4.01 4.07 2b1nA1 TRP 27 H 0.17 0.18 -0.36 -0.55 7.97 7.41 2b1nA1 TRP 27 HA -0.84 0.07 0.21 -0.75 4.62 3.30 2b1nA1 TRP 27 HB2 -0.91 -0.08 -0.53 -0.04 3.23 1.67 2b1nA1 TRP 27 HB3 -0.95 0.15 -0.21 -0.04 3.23 2.18 2b1nA1 TRP 27 HD1 -0.16 0.09 -0.03 -0.04 7.22 7.07 2b1nA1 TRP 27 HE1 -0.11 0.55 -0.19 -0.04 10.20 10.40 2b1nA1 TRP 27 HE3 -0.40 0.07 -0.43 -0.04 7.59 6.80 2b1nA1 TRP 27 HZ2 -0.14 0.05 -0.06 -0.04 7.44 7.25 2b1nA1 TRP 27 HZ3 -0.32 0.03 -0.12 -0.04 7.13 6.69 2b1nA1 TRP 27 HH2 -0.25 0.26 -0.28 -0.04 7.19 6.88 2b1nA1 ALA 28 H -1.47 0.20 -0.38 -0.55 8.40 6.20 2b1nA1 ALA 28 HA -0.67 0.07 0.37 -0.75 4.34 3.36 2b1nA1 ALA 28 HB3 -1.36 0.04 0.03 -0.04 1.41 0.07 2b1nA1 PHE 29 H -0.17 0.47 -0.12 -0.55 8.34 7.97 2b1nA1 PHE 29 HA -0.26 0.02 0.44 -0.75 4.62 4.06 2b1nA1 PHE 29 HB2 -0.21 0.06 0.09 -0.04 3.15 3.05 2b1nA1 PHE 29 HB3 -0.17 0.03 -0.05 -0.04 3.06 2.83 2b1nA1 PHE 29 HD2 -0.28 0.14 -0.05 -0.04 7.28 7.05 2b1nA1 PHE 29 HE2 -0.46 0.01 -0.07 -0.04 7.38 6.82 2b1nA1 PHE 29 HZ -1.52 0.06 -0.10 -0.04 7.32 5.72 2b1nA1 SER 30 H -0.09 0.55 -0.29 -0.55 8.46 8.08 2b1nA1 SER 30 HA 0.02 0.07 0.30 -0.75 4.49 4.12 2b1nA1 SER 30 HB2 0.08 0.08 -0.15 -0.04 3.95 3.92 2b1nA1 SER 30 HB3 0.01 0.06 -0.19 -0.04 3.93 3.77 2b1nA1 ALA 31 H -0.17 0.37 -0.27 -0.55 8.40 7.78 2b1nA1 ALA 31 HA 0.07 0.06 0.41 -0.75 4.34 4.13 2b1nA1 ALA 31 HB3 -0.31 0.01 0.08 -0.04 1.41 1.15 2b1nA1 THR 32 H -0.19 0.67 -0.06 -0.55 8.28 8.15 2b1nA1 THR 32 HA -0.06 0.05 0.31 -0.75 4.39 3.94 2b1nA1 THR 32 HB -0.16 -0.07 -0.12 -0.04 4.32 3.93 2b1nA1 THR 32 HG23 -0.35 0.07 -0.24 -0.04 1.22 0.65 2b1nA1 GLY 33 H -0.03 0.49 -0.37 -0.55 8.43 7.98 2b1nA1 GLY 33 HA2 0.02 -0.03 0.37 -0.51 4.01 3.86 2b1nA1 GLY 33 HA3 0.03 0.10 0.27 -0.51 4.01 3.90 2b1nA1 ALA 34 H 0.10 0.47 -0.27 -0.55 8.40 8.15 2b1nA1 ALA 34 HA 0.04 0.07 0.42 -0.75 4.34 4.12 2b1nA1 ALA 34 HB3 0.20 0.02 0.11 -0.04 1.41 1.70 2b1nA1 ILE 35 H 0.10 0.50 -0.15 -0.55 8.25 8.16 2b1nA1 ILE 35 HA -0.01 0.03 0.40 -0.75 4.18 3.85 2b1nA1 ILE 35 HB 0.04 0.03 0.11 -0.04 1.89 2.02 2b1nA1 ILE 35 HG12 0.06 -0.05 -0.04 -0.04 1.49 1.43 2b1nA1 ILE 35 HG13 0.29 0.23 0.06 -0.04 1.21 1.76 2b1nA1 ILE 35 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 2b1nA1 ILE 35 HD13 0.18 -0.04 -0.16 -0.04 0.88 0.82 2b1nA1 GLU 36 H 0.02 0.60 -0.12 -0.55 8.60 8.55 2b1nA1 GLU 36 HA 0.04 0.02 0.41 -0.75 4.29 4.01 2b1nA1 GLU 36 HB2 0.02 0.09 0.18 -0.04 2.09 2.35 2b1nA1 GLU 36 HB3 0.03 -0.05 0.06 -0.04 1.99 2.00 2b1nA1 GLU 36 HG2 -0.00 0.07 0.16 -0.04 2.34 2.52 2b1nA1 GLU 36 HG3 -0.01 0.37 0.17 -0.04 2.34 2.83 2b1nA1 ALA 37 H -0.01 0.35 -0.19 -0.55 8.40 8.01 2b1nA1 ALA 37 HA -0.06 0.26 0.60 -0.75 4.34 4.39 2b1nA1 ALA 37 HB3 -0.15 0.00 0.17 -0.04 1.41 1.40 2b1nA1 ALA 38 H -0.07 0.61 0.09 -0.55 8.40 8.48 2b1nA1 ALA 38 HA -0.14 0.06 0.45 -0.75 4.34 3.95 2b1nA1 ALA 38 HB3 -0.05 0.00 0.09 -0.04 1.41 1.41 2b1nA1 HIS 39 H 0.08 0.52 -0.35 -0.55 8.41 8.12 2b1nA1 HIS 39 HA -0.02 0.01 0.51 -0.75 4.63 4.38 2b1nA1 HIS 39 HB2 -0.01 -0.01 0.08 -0.04 3.26 3.28 2b1nA1 HIS 39 HB3 -0.01 0.13 0.16 -0.04 3.20 3.44 2b1nA1 HIS 39 HD2 0.00 0.10 -0.01 -0.04 6.97 7.02 2b1nA1 HIS 39 HE1 0.01 -0.01 0.03 -0.04 7.75 7.73 2b1nA1 ALA 40 H 0.00 0.47 -0.02 -0.55 8.40 8.30 2b1nA1 ALA 40 HA -0.12 -0.00 0.37 -0.75 4.34 3.84 2b1nA1 ALA 40 HB3 0.00 0.02 0.07 -0.04 1.41 1.46 2b1nA1 ILE 41 H -0.11 0.63 -0.07 -0.55 8.25 8.15 2b1nA1 ILE 41 HA 0.00 0.04 0.45 -0.75 4.18 3.92 2b1nA1 ILE 41 HB -0.16 0.05 0.20 -0.04 1.89 1.95 2b1nA1 ILE 41 HG12 -0.34 -0.06 0.05 -0.04 1.49 1.09 2b1nA1 ILE 41 HG13 -0.35 0.16 0.10 -0.04 1.21 1.08 2b1nA1 ILE 41 HG23 0.01 0.01 -0.04 -0.04 0.93 0.88 2b1nA1 ILE 41 HD13 -1.20 -0.00 0.04 -0.04 0.88 -0.33 2b1nA1 ALA 42 H -0.07 0.52 -0.07 -0.55 8.40 8.23 2b1nA1 ALA 42 HA -0.01 0.01 0.48 -0.75 4.34 4.06 2b1nA1 ALA 42 HB3 -0.03 0.02 -0.02 -0.04 1.41 1.34 2b1nA1 THR 43 H -0.20 0.58 -0.01 -0.55 8.28 8.10 2b1nA1 THR 43 HA -0.07 0.18 1.07 -0.75 4.39 4.81 2b1nA1 THR 43 HB -0.12 -0.06 0.14 -0.04 4.32 4.23 2b1nA1 THR 43 HG23 -0.09 -0.02 -0.02 -0.04 1.22 1.06 2b1nA1 GLY 44 H -0.11 0.44 -0.04 -0.55 8.43 8.18 2b1nA1 GLY 44 HA2 -0.01 0.14 0.38 -0.51 4.01 4.01 2b1nA1 GLY 44 HA3 -0.02 0.07 0.66 -0.51 4.01 4.21 2b1nA1 ASN 45 H -0.17 0.15 -0.16 -0.55 8.53 7.79 2b1nA1 ASN 45 HA 0.01 0.19 0.99 -0.75 4.76 5.20 2b1nA1 ASN 45 HB2 0.08 -0.04 -0.02 -0.04 2.88 2.86 2b1nA1 ASN 45 HB3 0.07 -0.03 -0.08 -0.04 2.79 2.71 2b1nA1 ASN 45 HD21 0.01 0.03 -0.06 -0.04 7.03 6.98 2b1nA1 ASN 45 HD22 0.02 -0.05 -0.05 -0.04 7.74 7.62 2b1nA1 LEU 46 H 0.04 0.21 0.10 -0.55 8.37 8.18 2b1nA1 LEU 46 HA 0.09 0.22 0.90 -0.75 4.35 4.81 2b1nA1 LEU 46 HB2 0.05 0.17 -0.02 -0.04 1.64 1.80 2b1nA1 LEU 46 HB3 0.05 -0.03 0.09 -0.04 1.64 1.71 2b1nA1 LEU 46 HG 0.05 -0.12 -0.46 -0.04 1.64 1.08 2b1nA1 LEU 46 HD13 0.06 -0.01 -0.22 -0.04 0.93 0.72 2b1nA1 LEU 46 HD23 0.06 -0.02 -0.53 -0.04 0.89 0.36 2b1nA1 VAL 47 H 0.10 0.35 0.12 -0.55 8.24 8.26 2b1nA1 VAL 47 HA 0.04 0.13 0.78 -0.75 4.13 4.33 2b1nA1 VAL 47 HB 0.06 0.07 -0.15 -0.04 2.12 2.05 2b1nA1 VAL 47 HG13 0.03 0.02 -0.13 -0.04 0.97 0.85 2b1nA1 VAL 47 HG23 0.01 0.02 -0.07 -0.04 0.95 0.87 2b1nA1 SER 48 H 0.02 0.12 0.13 -0.55 8.46 8.18 2b1nA1 SER 48 HA 0.01 0.13 0.58 -0.75 4.49 4.45 2b1nA1 SER 48 HB2 0.02 0.05 0.09 -0.04 3.95 4.07 2b1nA1 SER 48 HB3 0.01 -0.10 0.12 -0.04 3.93 3.92 2b1nA1 LEU 49 H -0.05 0.18 0.17 -0.55 8.37 8.12 2b1nA1 LEU 49 HA -0.05 0.09 1.01 -0.75 4.35 4.64 2b1nA1 LEU 49 HB2 -0.08 -0.03 0.01 -0.04 1.64 1.51 2b1nA1 LEU 49 HB3 -0.07 0.08 0.00 -0.04 1.64 1.61 2b1nA1 LEU 49 HG -0.04 0.09 -0.19 -0.04 1.64 1.47 2b1nA1 LEU 49 HD13 -0.06 0.02 -0.14 -0.04 0.93 0.72 2b1nA1 LEU 49 HD23 -0.07 0.04 -0.28 -0.04 0.89 0.55 2b1nA1 SER 50 H -0.10 0.75 0.06 -0.55 8.46 8.63 2b1nA1 SER 50 HA -0.17 0.04 0.53 -0.75 4.49 4.14 2b1nA1 SER 50 HB2 -0.05 0.29 -0.34 -0.04 3.95 3.81 2b1nA1 SER 50 HB3 -0.18 0.06 0.02 -0.04 3.93 3.79 2b1nA1 GLU 51 H -0.37 0.24 0.19 -0.55 8.60 8.12 2b1nA1 GLU 51 HA -0.55 0.14 0.43 -0.75 4.29 3.55 2b1nA1 GLU 51 HB2 -0.86 -0.00 0.05 -0.04 2.09 1.23 2b1nA1 GLU 51 HB3 -1.00 -0.05 -0.08 -0.04 1.99 0.82 2b1nA1 GLU 51 HG2 -3.07 -0.02 -0.11 -0.04 2.34 -0.90 2b1nA1 GLU 51 HG3 -0.93 0.07 -0.19 -0.04 2.34 1.26 2b1nA1 GLN 52 H -0.20 0.19 -0.09 -0.55 8.47 7.82 2b1nA1 GLN 52 HA -0.14 0.01 0.37 -0.75 4.36 3.85 2b1nA1 GLN 52 HB2 0.08 -0.11 0.01 -0.04 2.15 2.09 2b1nA1 GLN 52 HB3 -0.09 0.21 -0.11 -0.04 2.02 1.99 2b1nA1 GLN 52 HG2 0.14 0.30 0.00 -0.04 2.40 2.80 2b1nA1 GLN 52 HG3 0.13 -0.03 -0.17 -0.04 2.39 2.29 2b1nA1 GLN 52 HE21 -0.08 0.17 -0.05 -0.04 6.97 6.97 2b1nA1 GLN 52 HE22 -0.03 -0.04 -0.03 -0.04 7.69 7.55 2b1nA1 GLU 53 H -0.73 0.19 -0.37 -0.55 8.60 7.14 2b1nA1 GLU 53 HA -1.05 0.05 0.33 -0.75 4.29 2.87 2b1nA1 GLU 53 HB2 -1.15 0.05 0.04 -0.04 2.09 0.99 2b1nA1 GLU 53 HB3 -0.54 0.12 0.02 -0.04 1.99 1.54 2b1nA1 GLU 53 HG2 -0.69 0.02 -0.16 -0.04 2.34 1.47 2b1nA1 GLU 53 HG3 -0.21 -0.09 0.03 -0.04 2.34 2.03 2b1nA1 LEU 54 H -0.52 0.24 -0.46 -0.55 8.37 7.08 2b1nA1 LEU 54 HA -0.72 0.08 0.44 -0.75 4.35 3.38 2b1nA1 LEU 54 HB2 -0.57 0.12 0.13 -0.04 1.64 1.28 2b1nA1 LEU 54 HB3 -0.29 -0.06 -0.01 -0.04 1.64 1.24 2b1nA1 LEU 54 HG -0.40 0.15 0.05 -0.04 1.64 1.41 2b1nA1 LEU 54 HD13 -0.32 -0.02 -0.01 -0.04 0.93 0.53 2b1nA1 LEU 54 HD23 -0.34 -0.00 -0.06 -0.04 0.89 0.45 2b1nA1 ILE 55 H -0.38 0.46 -0.07 -0.55 8.25 7.71 2b1nA1 ILE 55 HA 0.14 -0.03 0.32 -0.75 4.18 3.86 2b1nA1 ILE 55 HB -0.15 0.11 0.09 -0.04 1.89 1.90 2b1nA1 ILE 55 HG12 -0.32 -0.02 -0.15 -0.04 1.49 0.96 2b1nA1 ILE 55 HG13 -0.48 0.18 -0.02 -0.04 1.21 0.85 2b1nA1 ILE 55 HG23 0.01 -0.04 -0.27 -0.04 0.93 0.58 2b1nA1 ILE 55 HD13 0.02 -0.04 -0.18 -0.04 0.88 0.64 2b1nA1 ASP 56 H -0.21 0.49 -0.31 -0.55 8.40 7.83 2b1nA1 ASP 56 HA -0.04 0.11 0.60 -0.75 4.63 4.55 2b1nA1 ASP 56 HB2 -0.03 -0.05 -0.07 -0.04 2.71 2.53 2b1nA1 ASP 56 HB3 0.03 0.02 -0.48 -0.04 2.70 2.23 2b1nA1 CYS 57 H -0.39 0.45 -0.12 -0.55 8.50 7.89 2b1nA1 CYS 57 HA -0.10 0.22 1.02 -0.75 4.58 4.96 2b1nA1 CYS 57 HB2 -1.24 0.10 0.09 -0.04 2.97 1.88 2b1nA1 CYS 57 HB3 -0.05 -0.03 0.09 -0.04 2.97 2.94 2b1nA1 VAL 58 H -0.40 0.58 0.03 -0.55 8.24 7.90 2b1nA1 VAL 58 HA -0.24 0.08 0.61 -0.75 4.13 3.82 2b1nA1 VAL 58 HB -0.07 0.05 0.19 -0.04 2.12 2.26 2b1nA1 VAL 58 HG13 -0.13 -0.08 -0.10 -0.04 0.97 0.62 2b1nA1 VAL 58 HG23 -0.42 0.00 0.08 -0.04 0.95 0.57 2b1nA1 ASP 59 H 0.05 0.37 0.22 -0.55 8.40 8.49 2b1nA1 ASP 59 HA -0.02 0.14 0.28 -0.75 4.63 4.27 2b1nA1 ASP 59 HB2 0.07 -0.05 0.08 -0.04 2.71 2.78 2b1nA1 ASP 59 HB3 0.03 0.01 0.09 -0.04 2.70 2.78 2b1nA1 GLU 60 H -0.02 -0.03 -0.31 -0.55 8.60 7.69 2b1nA1 GLU 60 HA -0.02 0.14 0.58 -0.75 4.29 4.23 2b1nA1 GLU 60 HB2 -0.09 -0.09 0.02 -0.04 2.09 1.89 2b1nA1 GLU 60 HB3 -0.07 -0.03 -0.01 -0.04 1.99 1.85 2b1nA1 GLU 60 HG2 0.00 0.06 -0.00 -0.04 2.34 2.36 2b1nA1 GLU 60 HG3 0.03 -0.02 -0.00 -0.04 2.34 2.31 2b1nA1 SER 61 H -0.19 0.17 -0.18 -0.55 8.46 7.71 2b1nA1 SER 61 HA -0.26 0.05 0.60 -0.75 4.49 4.14 2b1nA1 SER 61 HB2 -0.63 0.23 0.13 -0.04 3.95 3.64 2b1nA1 SER 61 HB3 -1.30 -0.02 0.31 -0.04 3.93 2.87 2b1nA1 GLU 62 H -0.39 0.49 0.33 -0.55 8.60 8.48 2b1nA1 GLU 62 HA -0.05 0.28 0.89 -0.75 4.29 4.66 2b1nA1 GLY 63 H 0.05 0.19 -0.11 -0.55 8.43 8.01 2b1nA1 GLY 63 HA2 0.37 0.07 0.34 -0.51 4.01 4.28 2b1nA1 GLY 63 HA3 0.13 0.01 0.38 -0.51 4.01 4.02 2b1nA1 CYS 64 H 0.11 0.13 0.15 -0.55 8.50 8.34 2b1nA1 CYS 64 HA 0.14 0.03 0.23 -0.75 4.58 4.23 2b1nA1 CYS 64 HB2 0.05 0.02 0.12 -0.04 2.97 3.12 2b1nA1 CYS 64 HB3 0.03 0.02 0.16 -0.04 2.97 3.14 2b1nA1 TYR 65 H 0.21 0.49 -0.21 -0.55 8.29 8.23 2b1nA1 TYR 65 HA 0.01 0.05 0.66 -0.75 4.56 4.52 2b1nA1 TYR 65 HB2 -0.01 -0.04 0.14 -0.04 3.06 3.11 2b1nA1 TYR 65 HB3 -0.03 0.10 0.19 -0.04 2.98 3.21 2b1nA1 TYR 65 HD2 -0.04 -0.01 -0.04 -0.04 7.15 7.03 2b1nA1 TYR 65 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.76 2b1nA1 ASN 66 H 0.12 0.34 -0.06 -0.55 8.53 8.38 2b1nA1 ASN 66 HA 0.05 0.19 0.34 -0.75 4.76 4.58 2b1nA1 ASN 66 HB2 -0.30 0.16 -0.24 -0.04 2.88 2.46 2b1nA1 ASN 66 HB3 -0.19 -0.04 -0.08 -0.04 2.79 2.43 2b1nA1 ASN 66 HD21 -0.18 -0.01 0.15 -0.04 7.03 6.95 2b1nA1 ASN 66 HD22 -0.22 0.00 0.09 -0.04 7.74 7.57 2b1nA1 GLY 67 H -0.80 0.28 0.17 -0.55 8.43 7.54 2b1nA1 GLY 67 HA2 -1.02 0.09 0.50 -0.51 4.01 3.06 2b1nA1 GLY 67 HA3 -3.23 0.04 0.33 -0.51 4.01 0.64 2b1nA1 TRP 68 H -0.90 0.22 0.11 -0.55 7.97 6.85 2b1nA1 TRP 68 HA -0.69 0.26 1.03 -0.75 4.62 4.47 2b1nA1 TRP 68 HB2 -0.62 -0.01 -0.02 -0.04 3.23 2.54 2b1nA1 TRP 68 HB3 -0.41 -0.10 -0.03 -0.04 3.23 2.64 2b1nA1 TRP 68 HD1 -0.31 0.02 -0.19 -0.04 7.22 6.69 2b1nA1 TRP 68 HE1 -0.01 0.08 -0.09 -0.04 10.20 10.13 2b1nA1 TRP 68 HE3 -0.07 -0.14 0.05 -0.04 7.59 7.39 2b1nA1 TRP 68 HZ2 0.14 0.04 -0.02 -0.04 7.44 7.56 2b1nA1 TRP 68 HZ3 0.29 0.00 0.02 -0.04 7.13 7.40 2b1nA1 TRP 68 HH2 0.30 0.02 0.01 -0.04 7.19 7.48 2b1nA1 HIS 69 H -0.59 0.24 0.10 -0.55 8.41 7.61 2b1nA1 HIS 69 HA -0.47 0.16 0.45 -0.75 4.63 4.02 2b1nA1 HIS 69 HB2 -0.39 0.10 -0.07 -0.04 3.26 2.87 2b1nA1 HIS 69 HB3 -0.35 0.05 0.03 -0.04 3.20 2.89 2b1nA1 HIS 69 HD2 0.22 0.04 -0.32 -0.04 6.97 6.87 2b1nA1 HIS 69 HE1 -1.58 0.04 -0.05 -0.04 7.75 6.11 2b1nA1 TYR 70 H 0.60 0.15 -0.04 -0.55 8.29 8.45 2b1nA1 TYR 70 HA -0.23 0.13 0.26 -0.75 4.56 3.97 2b1nA1 TYR 70 HB2 0.10 0.10 -0.02 -0.04 3.06 3.21 2b1nA1 TYR 70 HB3 -0.14 0.05 0.05 -0.04 2.98 2.89 2b1nA1 TYR 70 HD2 0.01 -0.01 -0.16 -0.04 7.15 6.95 2b1nA1 TYR 70 HE2 -0.54 0.05 -0.08 -0.04 6.85 6.23 2b1nA1 GLN 71 H -0.80 0.02 -0.50 -0.55 8.47 6.65 2b1nA1 GLN 71 HA -0.39 0.12 0.38 -0.75 4.36 3.72 2b1nA1 GLN 71 HB2 -0.39 0.00 -0.03 -0.04 2.15 1.69 2b1nA1 GLN 71 HB3 -0.27 0.01 -0.03 -0.04 2.02 1.69 2b1nA1 GLN 71 HG2 -0.59 0.08 -0.06 -0.04 2.40 1.79 2b1nA1 GLN 71 HG3 -1.77 -0.10 -0.08 -0.04 2.39 0.40 2b1nA1 GLN 71 HE21 -0.13 0.15 -0.12 -0.04 6.97 6.83 2b1nA1 GLN 71 HE22 -0.29 0.01 -0.08 -0.04 7.69 7.29 2b1nA1 SER 72 H -0.32 0.31 -0.43 -0.55 8.46 7.48 2b1nA1 SER 72 HA -0.04 0.02 0.41 -0.75 4.49 4.13 2b1nA1 SER 72 HB2 -0.51 0.21 0.18 -0.04 3.95 3.79 2b1nA1 SER 72 HB3 -0.17 -0.04 -0.03 -0.04 3.93 3.66 2b1nA1 PHE 73 H -0.52 0.40 -0.11 -0.55 8.34 7.56 2b1nA1 PHE 73 HA -0.06 0.05 0.30 -0.75 4.62 4.16 2b1nA1 PHE 73 HB2 -0.63 0.07 0.04 -0.04 3.15 2.60 2b1nA1 PHE 73 HB3 -0.21 0.03 -0.10 -0.04 3.06 2.73 2b1nA1 PHE 73 HD2 -0.08 -0.00 -0.17 -0.04 7.28 6.99 2b1nA1 PHE 73 HE2 -0.06 0.10 -0.34 -0.04 7.38 7.05 2b1nA1 PHE 73 HZ 0.01 0.06 -0.03 -0.04 7.32 7.32 2b1nA1 GLU 74 H -0.36 0.50 -0.24 -0.55 8.60 7.95 2b1nA1 GLU 74 HA -0.02 0.05 0.32 -0.75 4.29 3.89 2b1nA1 GLU 74 HB2 -0.19 0.05 0.07 -0.04 2.09 1.99 2b1nA1 GLU 74 HB3 -0.01 0.04 0.06 -0.04 1.99 2.04 2b1nA1 GLU 74 HG2 0.11 0.00 -0.09 -0.04 2.34 2.31 2b1nA1 GLU 74 HG3 0.29 0.01 0.01 -0.04 2.34 2.61 2b1nA1 TRP 75 H 0.18 0.45 -0.25 -0.55 7.97 7.80 2b1nA1 TRP 75 HA 0.12 0.01 0.35 -0.75 4.62 4.35 2b1nA1 TRP 75 HB2 -0.06 -0.01 0.14 -0.04 3.23 3.26 2b1nA1 TRP 75 HB3 -0.06 0.12 0.13 -0.04 3.23 3.38 2b1nA1 TRP 75 HD1 -0.09 -0.07 0.03 -0.04 7.22 7.05 2b1nA1 TRP 75 HE1 -0.56 0.07 -0.02 -0.04 10.20 9.66 2b1nA1 TRP 75 HE3 -0.06 0.06 -0.38 -0.04 7.59 7.17 2b1nA1 TRP 75 HZ2 -0.32 -0.07 -0.01 -0.04 7.44 7.00 2b1nA1 TRP 75 HZ3 -0.07 0.09 -0.01 -0.04 7.13 7.10 2b1nA1 TRP 75 HH2 -0.08 -0.02 -0.00 -0.04 7.19 7.04 2b1nA1 VAL 76 H 0.32 0.47 -0.26 -0.55 8.24 8.22 2b1nA1 VAL 76 HA 0.17 0.11 0.30 -0.75 4.13 3.96 2b1nA1 VAL 76 HB 0.20 0.11 0.03 -0.04 2.12 2.42 2b1nA1 VAL 76 HG13 0.11 -0.03 -0.25 -0.04 0.97 0.75 2b1nA1 VAL 76 HG23 0.32 0.04 -0.11 -0.04 0.95 1.16 2b1nA1 VAL 77 H 0.08 0.45 -0.23 -0.55 8.24 8.00 2b1nA1 VAL 77 HA 0.02 0.07 0.41 -0.75 4.13 3.88 2b1nA1 VAL 77 HB 0.10 0.08 0.15 -0.04 2.12 2.41 2b1nA1 VAL 77 HG13 0.04 0.00 -0.12 -0.04 0.97 0.85 2b1nA1 VAL 77 HG23 0.18 0.04 -0.14 -0.04 0.95 0.99 2b1nA1 LYS 78 H -0.04 0.55 -0.08 -0.55 8.42 8.30 2b1nA1 LYS 78 HA -0.15 0.02 0.40 -0.75 4.32 3.84 2b1nA1 LYS 78 HB2 -0.07 -0.04 0.09 -0.04 1.87 1.81 2b1nA1 LYS 78 HB3 -0.13 0.07 0.14 -0.04 1.79 1.83 2b1nA1 LYS 78 HG2 -0.72 0.02 -0.15 -0.04 1.46 0.57 2b1nA1 LYS 78 HG3 -0.25 -0.03 0.07 -0.04 1.46 1.21 2b1nA1 LYS 78 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.56 2b1nA1 LYS 78 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 2b1nA1 LYS 78 HE2 -0.11 0.00 -0.00 -0.04 2.99 2.84 2b1nA1 LYS 78 HE3 -0.00 -0.05 -0.01 -0.04 2.99 2.89 2b1nA1 HIS 79 H -0.33 0.40 -0.26 -0.55 8.41 7.68 2b1nA1 HIS 79 HA -0.34 0.20 0.99 -0.75 4.63 4.72 2b1nA1 HIS 79 HB2 -1.63 0.07 0.09 -0.04 3.26 1.76 2b1nA1 HIS 79 HB3 -0.66 -0.04 0.17 -0.04 3.20 2.63 2b1nA1 HIS 79 HD2 -0.21 -0.03 -0.02 -0.04 6.97 6.66 2b1nA1 HIS 79 HE1 -0.33 -0.07 -0.01 -0.04 7.75 7.29 2b1nA1 GLY 80 H -0.14 0.33 -0.35 -0.55 8.43 7.72 2b1nA1 GLY 80 HA2 -0.06 0.00 0.30 -0.51 4.01 3.75 2b1nA1 GLY 80 HA3 -0.06 0.03 0.36 -0.51 4.01 3.84 2b1nA1 GLY 81 H -0.07 0.24 -0.25 -0.55 8.43 7.81 2b1nA1 GLY 81 HA2 0.03 -0.06 0.33 -0.51 4.01 3.80 2b1nA1 GLY 81 HA3 0.02 0.17 0.75 -0.51 4.01 4.44 2b1nA1 ILE 82 H 0.04 0.53 0.28 -0.55 8.25 8.55 2b1nA1 ILE 82 HA 0.23 0.16 0.94 -0.75 4.18 4.75 2b1nA1 ILE 82 HB 0.16 0.01 -0.12 -0.04 1.89 1.89 2b1nA1 ILE 82 HG12 -0.04 0.20 -0.09 -0.04 1.49 1.52 2b1nA1 ILE 82 HG13 -0.02 -0.09 0.09 -0.04 1.21 1.16 2b1nA1 ILE 82 HG23 0.01 0.02 -0.00 -0.04 0.93 0.92 2b1nA1 ILE 82 HD13 -0.10 0.04 -0.08 -0.04 0.88 0.70 2b1nA1 ALA 83 H 0.08 0.08 0.14 -0.55 8.40 8.16 2b1nA1 ALA 83 HA 0.06 0.31 0.57 -0.75 4.34 4.53 2b1nA1 ALA 83 HB3 0.14 -0.01 0.06 -0.04 1.41 1.56 2b1nA1 SER 84 H 0.04 0.13 0.13 -0.55 8.46 8.22 2b1nA1 SER 84 HA -0.02 0.19 0.64 -0.75 4.49 4.54 2b1nA1 SER 84 HB2 0.01 0.08 0.17 -0.04 3.95 4.16 2b1nA1 SER 84 HB3 0.00 0.12 0.07 -0.04 3.93 4.08 2b1nA1 GLU 85 H -0.01 0.70 -0.02 -0.55 8.60 8.73 2b1nA1 GLU 85 HA -0.01 0.05 0.05 -0.75 4.29 3.62 2b1nA1 GLU 85 HB2 -0.03 0.03 -0.33 -0.04 2.09 1.72 2b1nA1 GLU 85 HB3 0.01 -0.01 -0.08 -0.04 1.99 1.88 2b1nA1 GLU 85 HG2 0.02 0.02 -0.08 -0.04 2.34 2.25 2b1nA1 GLU 85 HG3 0.03 0.02 -0.17 -0.04 2.34 2.17 2b1nA1 ALA 86 H 0.02 0.08 -0.22 -0.55 8.40 7.73 2b1nA1 ALA 86 HA 0.03 0.10 0.34 -0.75 4.34 4.06 2b1nA1 ALA 86 HB3 0.03 0.01 0.02 -0.04 1.41 1.43 2b1nA1 ASP 87 H 0.04 -0.03 -0.27 -0.55 8.40 7.60 2b1nA1 ASP 87 HA 0.03 0.15 0.46 -0.75 4.63 4.51 2b1nA1 ASP 87 HB2 0.06 -0.09 0.07 -0.04 2.71 2.71 2b1nA1 ASP 87 HB3 0.04 0.05 0.10 -0.04 2.70 2.85 2b1nA1 TYR 88 H 0.12 0.26 -0.65 -0.55 8.29 7.48 2b1nA1 TYR 88 HA -0.01 0.17 0.63 -0.75 4.56 4.59 2b1nA1 TYR 88 HB2 -0.01 -0.01 -0.29 -0.04 3.06 2.71 2b1nA1 TYR 88 HB3 -0.03 -0.11 0.04 -0.04 2.98 2.84 2b1nA1 TYR 88 HD2 -0.02 0.12 -0.21 -0.04 7.15 7.00 2b1nA1 TYR 88 HE2 -0.03 -0.03 -0.21 -0.04 6.85 6.54 2b1nA1 PRO 89 HA 0.10 0.05 0.43 -0.51 4.44 4.51 2b1nA1 PRO 89 HB2 0.05 0.00 -0.08 -0.04 2.28 2.21 2b1nA1 PRO 89 HB3 0.06 -0.00 0.07 -0.04 2.02 2.11 2b1nA1 PRO 89 HG2 0.02 0.01 0.01 -0.04 2.03 2.03 2b1nA1 PRO 89 HG3 0.05 0.18 0.05 -0.04 2.03 2.27 2b1nA1 PRO 89 HD2 0.02 0.06 0.01 -0.04 3.68 3.73 2b1nA1 PRO 89 HD3 0.04 0.22 -0.44 -0.04 3.65 3.43 2b1nA1 TYR 90 H 0.18 0.14 0.17 -0.55 8.29 8.23 2b1nA1 TYR 90 HA -0.03 -0.02 0.64 -0.75 4.56 4.40 2b1nA1 TYR 90 HB2 -0.03 -0.05 0.13 -0.04 3.06 3.07 2b1nA1 TYR 90 HB3 0.04 0.09 0.11 -0.04 2.98 3.18 2b1nA1 TYR 90 HD2 -0.03 0.00 -0.04 -0.04 7.15 7.03 2b1nA1 TYR 90 HE2 -0.06 0.07 -0.11 -0.04 6.85 6.71 2b1nA1 LYS 91 H -0.51 -0.03 0.21 -0.55 8.42 7.53 2b1nA1 LYS 91 HA -0.19 0.26 0.85 -0.75 4.32 4.48 2b1nA1 LYS 91 HB2 -0.16 -0.00 -0.02 -0.04 1.87 1.65 2b1nA1 LYS 91 HB3 -0.12 0.04 0.05 -0.04 1.79 1.72 2b1nA1 LYS 91 HG2 -0.05 0.05 -0.16 -0.04 1.46 1.26 2b1nA1 LYS 91 HG3 -0.04 0.02 -0.46 -0.04 1.46 0.94 2b1nA1 LYS 91 HD2 -0.04 -0.00 -0.09 -0.04 1.69 1.52 2b1nA1 LYS 91 HD3 -0.05 0.00 -0.07 -0.04 1.68 1.52 2b1nA1 LYS 91 HE2 -0.03 0.00 -0.09 -0.04 2.99 2.83 2b1nA1 LYS 91 HE3 -0.00 0.07 -0.13 -0.04 2.99 2.89 2b1nA1 ALA 92 H -1.50 -0.11 0.08 -0.55 8.40 6.33 2b1nA1 ALA 92 HA -0.56 -0.03 0.25 -0.75 4.34 3.24 2b1nA1 ALA 92 HB3 -0.22 0.07 -0.11 -0.04 1.41 1.12 2b1nA1 ARG 93 H -0.24 0.10 -0.27 -0.55 8.46 7.50 2b1nA1 ARG 93 HA -0.07 0.07 0.57 -0.75 4.34 4.17 2b1nA1 ARG 93 HB2 -0.05 -0.01 0.08 -0.04 1.90 1.87 2b1nA1 ARG 93 HB3 -0.09 0.15 -0.20 -0.04 1.80 1.62 2b1nA1 ARG 93 HG2 -0.08 0.06 -0.13 -0.04 1.67 1.48 2b1nA1 ARG 93 HG3 -0.09 -0.16 -0.18 -0.04 1.67 1.20 2b1nA1 ARG 93 HD2 -0.04 0.38 -0.23 -0.04 3.22 3.30 2b1nA1 ARG 93 HD3 -0.04 -0.04 -0.06 -0.04 3.22 3.04 2b1nA1 ASP 94 H -0.02 0.11 0.11 -0.55 8.40 8.05 2b1nA1 ASP 94 HA -0.01 -0.00 0.36 -0.75 4.63 4.22 2b1nA1 ASP 94 HB2 -0.00 0.02 0.11 -0.04 2.71 2.79 2b1nA1 ASP 94 HB3 0.00 0.13 0.00 -0.04 2.70 2.79 2b1nA1 GLY 95 H -0.01 0.18 0.14 -0.55 8.43 8.20 2b1nA1 GLY 95 HA2 -0.01 0.16 0.67 -0.51 4.01 4.32 2b1nA1 GLY 95 HA3 0.00 0.04 0.26 -0.51 4.01 3.80 2b1nA1 LYS 96 H 0.01 0.13 0.10 -0.55 8.42 8.10 2b1nA1 LYS 96 HA 0.02 0.11 0.58 -0.75 4.32 4.27 2b1nA1 CYS 97 H 0.04 0.18 0.16 -0.55 8.50 8.34 2b1nA1 CYS 97 HA 0.11 -0.02 0.32 -0.75 4.58 4.24 2b1nA1 CYS 97 HB2 0.04 0.29 -0.04 -0.04 2.97 3.22 2b1nA1 CYS 97 HB3 0.08 0.00 0.18 -0.04 2.97 3.19 2b1nA1 LYS 98 H 0.28 0.15 0.14 -0.55 8.42 8.45 2b1nA1 LYS 98 HA 0.04 0.22 0.83 -0.75 4.32 4.65 2b1nA1 LYS 98 HB2 -0.42 0.00 0.05 -0.04 1.87 1.46 2b1nA1 LYS 98 HB3 -0.14 0.00 0.14 -0.04 1.79 1.75 2b1nA1 LYS 98 HG2 -0.08 -0.00 -0.14 -0.04 1.46 1.21 2b1nA1 LYS 98 HG3 -0.05 0.28 -0.08 -0.04 1.46 1.58 2b1nA1 LYS 98 HD2 -0.61 -0.02 -0.02 -0.04 1.69 1.00 2b1nA1 LYS 98 HD3 -0.25 0.00 -0.01 -0.04 1.68 1.39 2b1nA1 LYS 98 HE2 -0.14 -0.01 -0.03 -0.04 2.99 2.78 2b1nA1 LYS 98 HE3 -0.09 -0.03 -0.03 -0.04 2.99 2.81 2b1nA1 ALA 99 H 0.23 0.12 -0.20 -0.55 8.40 8.00 2b1nA1 ALA 99 HA 0.31 0.05 0.38 -0.75 4.34 4.32 2b1nA1 ALA 99 HB3 0.39 0.04 0.05 -0.04 1.41 1.84 2b1nA1 ASN 100 H 0.12 0.07 -0.30 -0.55 8.53 7.87 2b1nA1 ASN 100 HA 0.08 0.16 0.40 -0.75 4.76 4.64 2b1nA1 ASN 100 HB2 0.06 -0.04 0.00 -0.04 2.88 2.86 2b1nA1 ASN 100 HB3 0.04 0.04 -0.01 -0.04 2.79 2.81 2b1nA1 ASN 100 HD21 0.09 0.02 -0.01 -0.04 7.03 7.09 2b1nA1 ASN 100 HD22 0.09 -0.01 -0.00 -0.04 7.74 7.77 2b1nA1 GLU 101 H 0.05 0.32 -0.47 -0.55 8.60 7.96 2b1nA1 GLU 101 HA 0.02 0.13 0.60 -0.75 4.29 4.28 2b1nA1 GLU 101 HB2 -0.04 0.10 0.06 -0.04 2.09 2.16 2b1nA1 GLU 101 HB3 -0.02 -0.04 0.11 -0.04 1.99 2.00 2b1nA1 GLU 101 HG2 0.00 0.01 -0.09 -0.04 2.34 2.23 2b1nA1 GLU 101 HG3 0.01 -0.11 -0.03 -0.04 2.34 2.17 2b1nA1 ILE 102 H 0.08 0.34 -0.31 -0.55 8.25 7.81 2b1nA1 ILE 102 HA 0.04 -0.00 0.66 -0.75 4.18 4.13 2b1nA1 ILE 102 HB 0.14 0.19 0.10 -0.04 1.89 2.28 2b1nA1 ILE 102 HG12 0.19 0.08 -0.03 -0.04 1.49 1.69 2b1nA1 ILE 102 HG13 0.31 -0.15 -0.03 -0.04 1.21 1.31 2b1nA1 ILE 102 HG23 0.09 -0.08 -0.13 -0.04 0.93 0.77 2b1nA1 ILE 102 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 2b1nA1 GLN 103 H 0.03 0.03 0.19 -0.55 8.47 8.18 2b1nA1 GLN 103 HA 0.03 0.23 0.68 -0.75 4.36 4.55 2b1nA1 ASP 104 H 0.03 -0.01 0.09 -0.55 8.40 7.96 2b1nA1 ASP 104 HA 0.02 0.27 0.91 -0.75 4.63 5.08 2b1nA1 ASP 104 HB2 0.02 -0.12 0.06 -0.04 2.71 2.63 2b1nA1 ASP 104 HB3 0.02 0.04 0.01 -0.04 2.70 2.72 2b1nA1 LYS 105 H 0.01 0.29 0.12 -0.55 8.42 8.28 2b1nA1 LYS 105 HA 0.01 0.14 0.52 -0.75 4.32 4.24 2b1nA1 LYS 105 HB2 0.02 0.14 -0.25 -0.04 1.87 1.73 2b1nA1 LYS 105 HB3 0.04 -0.12 -0.33 -0.04 1.79 1.34 2b1nA1 LYS 105 HG2 0.07 -0.06 -0.54 -0.04 1.46 0.90 2b1nA1 LYS 105 HG3 0.04 -0.21 -1.28 -0.04 1.46 -0.03 2b1nA1 LYS 105 HD2 0.02 0.07 -0.33 -0.04 1.69 1.40 2b1nA1 LYS 105 HD3 0.05 0.07 -0.49 -0.04 1.68 1.26 2b1nA1 LYS 105 HE2 0.08 -0.05 -0.20 -0.04 2.99 2.78 2b1nA1 LYS 105 HE3 0.04 0.03 -0.32 -0.04 2.99 2.70 2b1nA1 VAL 106 H -0.04 0.50 0.27 -0.55 8.24 8.42 2b1nA1 VAL 106 HA -0.15 0.13 0.76 -0.75 4.13 4.12 2b1nA1 VAL 106 HB -0.15 -0.06 0.10 -0.04 2.12 1.97 2b1nA1 VAL 106 HG13 -0.34 0.02 -0.17 -0.04 0.97 0.44 2b1nA1 VAL 106 HG23 -0.43 -0.00 -0.06 -0.04 0.95 0.41 2b1nA1 THR 107 H -0.01 0.17 0.16 -0.55 8.28 8.05 2b1nA1 THR 107 HA 0.01 0.15 0.90 -0.75 4.39 4.70 2b1nA1 THR 107 HB 0.01 0.07 -0.01 -0.04 4.32 4.35 2b1nA1 THR 107 HG23 0.00 0.10 -0.10 -0.04 1.22 1.19 2b1nA1 ILE 108 H 0.02 0.27 0.09 -0.55 8.25 8.08 2b1nA1 ILE 108 HA 0.03 0.18 0.80 -0.75 4.18 4.42 2b1nA1 ILE 108 HB -0.01 0.00 0.06 -0.04 1.89 1.90 2b1nA1 ILE 108 HG12 0.05 -0.03 -0.14 -0.04 1.49 1.33 2b1nA1 ILE 108 HG13 0.05 0.04 -0.33 -0.04 1.21 0.92 2b1nA1 ILE 108 HG23 0.01 -0.00 -0.25 -0.04 0.93 0.64 2b1nA1 ILE 108 HD13 0.05 0.05 -0.06 -0.04 0.88 0.89 2b1nA1 ASP 109 H 0.01 0.47 0.40 -0.55 8.40 8.73 2b1nA1 ASP 109 HA 0.01 0.13 0.70 -0.75 4.63 4.71 2b1nA1 ASP 109 HB2 0.01 0.12 0.10 -0.04 2.71 2.89 2b1nA1 ASP 109 HB3 0.01 -0.03 0.04 -0.04 2.70 2.67 2b1nA1 ASN 110 H 0.01 0.42 0.29 -0.55 8.53 8.69 2b1nA1 ASN 110 HA 0.06 0.12 0.42 -0.75 4.76 4.61 2b1nA1 ASN 110 HB2 -0.02 0.08 -0.36 -0.04 2.88 2.53 2b1nA1 ASN 110 HB3 -0.06 -0.03 -0.03 -0.04 2.79 2.63 2b1nA1 ASN 110 HD21 -0.09 -0.03 0.05 -0.04 7.03 6.93 2b1nA1 ASN 110 HD22 -0.05 0.02 0.02 -0.04 7.74 7.69 2b1nA1 TYR 111 H -0.24 0.34 0.21 -0.55 8.29 8.05 2b1nA1 TYR 111 HA -0.31 0.13 0.72 -0.75 4.56 4.35 2b1nA1 TYR 111 HB2 -0.20 0.07 0.05 -0.04 3.06 2.94 2b1nA1 TYR 111 HB3 -0.09 0.04 -0.26 -0.04 2.98 2.63 2b1nA1 TYR 111 HD2 0.03 0.08 -0.28 -0.04 7.15 6.93 2b1nA1 TYR 111 HE2 0.10 -0.01 -0.10 -0.04 6.85 6.79 2b1nA1 GLY 112 H -0.80 0.61 0.33 -0.55 8.43 8.03 2b1nA1 GLY 112 HA2 -0.38 0.21 1.00 -0.51 4.01 4.33 2b1nA1 GLY 112 HA3 -0.78 0.05 0.30 -0.51 4.01 3.08 2b1nA1 VAL 113 H -0.15 0.32 0.22 -0.55 8.24 8.08 2b1nA1 VAL 113 HA 0.03 0.29 0.93 -0.75 4.13 4.63 2b1nA1 VAL 113 HB 0.21 -0.00 0.03 -0.04 2.12 2.32 2b1nA1 VAL 113 HG13 0.20 -0.02 -0.23 -0.04 0.97 0.88 2b1nA1 VAL 113 HG23 -0.10 -0.01 -0.03 -0.04 0.95 0.77 2b1nA1 GLN 114 H 0.13 0.77 0.27 -0.55 8.47 9.10 2b1nA1 GLN 114 HA -0.00 0.16 0.90 -0.75 4.36 4.66 2b1nA1 GLN 114 HB2 0.11 0.02 -0.10 -0.04 2.15 2.14 2b1nA1 GLN 114 HB3 0.13 -0.05 0.16 -0.04 2.02 2.22 2b1nA1 GLN 114 HG2 0.08 0.00 -0.23 -0.04 2.40 2.21 2b1nA1 GLN 114 HG3 0.14 0.03 0.02 -0.04 2.39 2.53 2b1nA1 GLN 114 HE21 0.22 -0.01 -0.02 -0.04 6.97 7.11 2b1nA1 GLN 114 HE22 0.16 0.04 -0.04 -0.04 7.69 7.81 2b1nA1 ILE 115 H -0.17 0.20 0.05 -0.55 8.25 7.79 2b1nA1 ILE 115 HA -0.49 0.33 1.10 -0.75 4.18 4.37 2b1nA1 ILE 115 HB -0.32 -0.03 0.17 -0.04 1.89 1.66 2b1nA1 ILE 115 HG12 -1.74 0.02 -0.04 -0.04 1.49 -0.31 2b1nA1 ILE 115 HG13 -0.67 -0.09 -0.17 -0.04 1.21 0.24 2b1nA1 ILE 115 HG23 -0.52 0.03 -0.05 -0.04 0.93 0.34 2b1nA1 ILE 115 HD13 -0.70 -0.00 -0.03 -0.04 0.88 0.11 2b1nA1 LEU 116 H -0.11 0.69 0.29 -0.55 8.37 8.70 2b1nA1 LEU 116 HA 0.03 -0.05 0.41 -0.75 4.35 3.98 2b1nA1 LEU 116 HB2 0.09 0.29 0.16 -0.04 1.64 2.14 2b1nA1 LEU 116 HB3 0.19 -0.10 0.02 -0.04 1.64 1.71 2b1nA1 LEU 116 HG 0.10 0.01 -0.18 -0.04 1.64 1.53 2b1nA1 LEU 116 HD13 0.08 -0.03 0.01 -0.04 0.93 0.94 2b1nA1 LEU 116 HD23 0.13 0.00 -0.19 -0.04 0.89 0.79 2b1nA1 SER 117 H 0.04 0.11 0.24 -0.55 8.46 8.31 2b1nA1 SER 117 HA 0.07 0.24 0.91 -0.75 4.49 4.96 2b1nA1 SER 117 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 2b1nA1 SER 117 HB3 0.01 0.17 0.04 -0.04 3.93 4.11 2b1nA1 ASN 118 H 0.05 0.21 0.14 -0.55 8.53 8.38 2b1nA1 ASN 118 HA 0.05 0.12 0.42 -0.75 4.76 4.60 2b1nA1 ASN 118 HB2 0.03 0.03 0.16 -0.04 2.88 3.06 2b1nA1 ASN 118 HB3 0.04 -0.00 0.12 -0.04 2.79 2.91 2b1nA1 ASN 118 HD21 0.02 0.02 -0.03 -0.04 7.03 7.00 2b1nA1 ASN 118 HD22 0.02 0.00 0.01 -0.04 7.74 7.73 2b1nA1 GLU 119 H 0.03 -0.04 -0.60 -0.55 8.60 7.44 2b1nA1 GLU 119 HA 0.02 0.15 0.59 -0.75 4.29 4.29 2b1nA1 GLU 119 HB2 0.02 -0.03 -0.01 -0.04 2.09 2.03 2b1nA1 GLU 119 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 2b1nA1 GLU 119 HG2 0.01 -0.08 -0.02 -0.04 2.34 2.21 2b1nA1 GLU 119 HG3 0.01 0.04 0.00 -0.04 2.34 2.35 2b1nA1 SER 120 H 0.04 0.34 -0.14 -0.55 8.46 8.16 2b1nA1 SER 120 HA 0.02 0.11 0.70 -0.75 4.49 4.56 2b1nA1 SER 120 HB2 0.05 0.10 0.08 -0.04 3.95 4.13 2b1nA1 SER 120 HB3 0.04 -0.04 0.06 -0.04 3.93 3.95 2b1nA1 THR 121 H 0.03 0.08 0.18 -0.55 8.28 8.01 2b1nA1 THR 121 HA 0.03 0.28 0.81 -0.75 4.39 4.75 2b1nA1 THR 121 HB 0.02 -0.04 0.14 -0.04 4.32 4.40 2b1nA1 THR 121 HG23 0.02 0.06 -0.03 -0.04 1.22 1.23 2b1nA1 GLU 122 H 0.04 0.24 0.15 -0.55 8.60 8.48 2b1nA1 GLU 122 HA 0.06 0.17 0.38 -0.75 4.29 4.15 2b1nA1 GLU 122 HB2 0.05 0.05 -0.12 -0.04 2.09 2.03 2b1nA1 GLU 122 HB3 0.03 0.02 0.06 -0.04 1.99 2.07 2b1nA1 GLU 122 HG2 0.04 -0.00 -0.39 -0.04 2.34 1.95 2b1nA1 GLU 122 HG3 0.07 0.08 -0.12 -0.04 2.34 2.32 2b1nA1 SER 123 H 0.02 0.12 -0.14 -0.55 8.46 7.91 2b1nA1 SER 123 HA 0.01 0.09 0.38 -0.75 4.49 4.22 2b1nA1 SER 123 HB2 0.00 0.05 0.09 -0.04 3.95 4.04 2b1nA1 SER 123 HB3 0.01 -0.04 0.05 -0.04 3.93 3.91 2b1nA1 GLU 124 H 0.02 0.09 -0.30 -0.55 8.60 7.87 2b1nA1 GLU 124 HA 0.00 0.11 0.48 -0.75 4.29 4.13 2b1nA1 GLU 124 HB2 0.03 0.03 0.13 -0.04 2.09 2.23 2b1nA1 GLU 124 HB3 0.01 0.06 0.07 -0.04 1.99 2.09 2b1nA1 GLU 124 HG2 0.00 0.08 0.02 -0.04 2.34 2.41 2b1nA1 GLU 124 HG3 0.01 -0.12 0.05 -0.04 2.34 2.24 2b1nA1 ALA 125 H 0.05 0.41 -0.14 -0.55 8.40 8.18 2b1nA1 ALA 125 HA 0.08 0.05 0.46 -0.75 4.34 4.18 2b1nA1 ALA 125 HB3 0.10 0.03 0.09 -0.04 1.41 1.58 2b1nA1 GLU 126 H 0.08 0.59 -0.09 -0.55 8.60 8.64 2b1nA1 GLU 126 HA 0.28 0.01 0.41 -0.75 4.29 4.23 2b1nA1 GLU 126 HB2 0.03 0.13 0.15 -0.04 2.09 2.36 2b1nA1 GLU 126 HB3 0.00 0.00 -0.02 -0.04 1.99 1.94 2b1nA1 GLU 126 HG2 0.11 0.10 0.05 -0.04 2.34 2.55 2b1nA1 GLU 126 HG3 0.03 -0.06 -0.03 -0.04 2.34 2.24 2b1nA1 SER 127 H 0.02 0.46 -0.19 -0.55 8.46 8.21 2b1nA1 SER 127 HA -0.04 0.05 0.37 -0.75 4.49 4.12 2b1nA1 SER 127 HB2 -0.02 0.15 0.16 -0.04 3.95 4.20 2b1nA1 SER 127 HB3 -0.03 0.01 0.14 -0.04 3.93 4.01 2b1nA1 SER 128 H -0.01 0.55 -0.10 -0.55 8.46 8.36 2b1nA1 SER 128 HA -0.26 0.07 0.47 -0.75 4.49 4.02 2b1nA1 SER 128 HB2 -0.26 -0.03 0.02 -0.04 3.95 3.64 2b1nA1 SER 128 HB3 -0.09 -0.01 0.10 -0.04 3.93 3.89 2b1nA1 LEU 129 H 0.10 0.50 -0.17 -0.55 8.37 8.25 2b1nA1 LEU 129 HA 0.27 0.01 0.37 -0.75 4.35 4.24 2b1nA1 LEU 129 HB2 0.32 0.07 0.16 -0.04 1.64 2.15 2b1nA1 LEU 129 HB3 -0.14 -0.06 -0.04 -0.04 1.64 1.36 2b1nA1 LEU 129 HG 0.15 0.18 0.12 -0.04 1.64 2.06 2b1nA1 LEU 129 HD13 0.07 -0.04 -0.07 -0.04 0.93 0.85 2b1nA1 LEU 129 HD23 0.09 -0.01 -0.01 -0.04 0.89 0.93 2b1nA1 GLN 130 H 0.25 0.61 -0.16 -0.55 8.47 8.62 2b1nA1 GLN 130 HA 0.41 -0.04 0.30 -0.75 4.36 4.28 2b1nA1 GLN 130 HB2 -0.08 -0.03 0.07 -0.04 2.15 2.07 2b1nA1 GLN 130 HB3 -0.06 0.13 0.08 -0.04 2.02 2.12 2b1nA1 GLN 130 HG2 -0.16 0.03 -0.24 -0.04 2.40 1.99 2b1nA1 GLN 130 HG3 -0.71 -0.07 -0.05 -0.04 2.39 1.52 2b1nA1 GLN 130 HE21 -0.16 0.02 -0.11 -0.04 6.97 6.67 2b1nA1 GLN 130 HE22 -0.13 0.01 -0.14 -0.04 7.69 7.39 2b1nA1 SER 131 H -0.07 0.35 -0.43 -0.55 8.46 7.75 2b1nA1 SER 131 HA -0.08 0.02 0.34 -0.75 4.49 4.02 2b1nA1 SER 131 HB2 -0.17 0.06 0.12 -0.04 3.95 3.92 2b1nA1 SER 131 HB3 -0.42 0.11 0.16 -0.04 3.93 3.74 2b1nA1 PHE 132 H -0.15 0.53 -0.09 -0.55 8.34 8.08 2b1nA1 PHE 132 HA -0.14 0.00 0.42 -0.75 4.62 4.15 2b1nA1 PHE 132 HB2 -0.09 0.07 0.14 -0.04 3.15 3.22 2b1nA1 PHE 132 HB3 -0.34 -0.01 -0.05 -0.04 3.06 2.62 2b1nA1 PHE 132 HD2 -0.17 -0.01 -0.09 -0.04 7.28 6.98 2b1nA1 PHE 132 HE2 0.03 -0.04 -0.10 -0.04 7.38 7.23 2b1nA1 PHE 132 HZ 0.07 -0.03 -0.07 -0.04 7.32 7.24 2b1nA1 VAL 133 H 0.21 0.54 -0.14 -0.55 8.24 8.30 2b1nA1 VAL 133 HA 0.28 0.21 0.23 -0.75 4.13 4.10 2b1nA1 VAL 133 HB 0.44 0.10 0.01 -0.04 2.12 2.63 2b1nA1 VAL 133 HG13 0.61 -0.03 -0.40 -0.04 0.97 1.11 2b1nA1 VAL 133 HG23 0.13 0.00 -0.04 -0.04 0.95 1.00 2b1nA1 LEU 134 H 0.15 0.46 -0.30 -0.55 8.37 8.13 2b1nA1 LEU 134 HA -0.37 -0.06 0.29 -0.75 4.35 3.46 2b1nA1 LEU 134 HB2 -0.07 0.16 0.08 -0.04 1.64 1.78 2b1nA1 LEU 134 HB3 -0.30 -0.05 -0.03 -0.04 1.64 1.22 2b1nA1 LEU 134 HG 0.08 0.12 -0.02 -0.04 1.64 1.78 2b1nA1 LEU 134 HD13 -0.09 -0.02 -0.07 -0.04 0.93 0.72 2b1nA1 LEU 134 HD23 -0.51 -0.02 -0.06 -0.04 0.89 0.26 2b1nA1 GLU 135 H 0.14 0.30 -0.39 -0.55 8.60 8.10 2b1nA1 GLU 135 HA 0.18 0.02 0.57 -0.75 4.29 4.31 2b1nA1 GLU 135 HB2 0.06 0.12 0.14 -0.04 2.09 2.37 2b1nA1 GLU 135 HB3 0.07 -0.09 0.05 -0.04 1.99 1.97 2b1nA1 GLU 135 HG2 0.03 -0.07 -0.01 -0.04 2.34 2.25 2b1nA1 GLU 135 HG3 0.03 0.28 0.11 -0.04 2.34 2.72 2b1nA1 GLN 136 H 0.18 0.60 0.04 -0.55 8.47 8.75 2b1nA1 GLN 136 HA -0.48 0.05 0.36 -0.75 4.36 3.53 2b1nA1 GLN 136 HB2 -0.27 -0.07 0.14 -0.04 2.15 1.90 2b1nA1 GLN 136 HB3 -0.11 0.10 -0.21 -0.04 2.02 1.76 2b1nA1 GLN 136 HG2 -0.06 0.09 -0.34 -0.04 2.40 2.05 2b1nA1 GLN 136 HG3 -0.06 -0.01 -0.01 -0.04 2.39 2.27 2b1nA1 GLN 136 HE21 -0.22 -0.11 -0.04 -0.04 6.97 6.57 2b1nA1 GLN 136 HE22 -0.15 0.13 -0.01 -0.04 7.69 7.62 2b1nA1 PRO 137 HA 0.19 0.18 0.61 -0.51 4.44 4.91 2b1nA1 PRO 137 HB2 -0.00 -0.05 0.06 -0.04 2.28 2.25 2b1nA1 PRO 137 HB3 0.12 -0.02 -0.02 -0.04 2.02 2.05 2b1nA1 PRO 137 HG2 -0.14 -0.01 0.06 -0.04 2.03 1.90 2b1nA1 PRO 137 HG3 0.06 -0.00 0.15 -0.04 2.03 2.19 2b1nA1 PRO 137 HD2 -0.45 0.05 0.19 -0.04 3.68 3.43 2b1nA1 PRO 137 HD3 -1.43 0.18 0.16 -0.04 3.65 2.52 2b1nA1 ILE 138 H 0.10 0.32 0.37 -0.55 8.25 8.49 2b1nA1 ILE 138 HA 0.12 0.24 1.10 -0.75 4.18 4.90 2b1nA1 ILE 138 HB 0.11 -0.06 0.01 -0.04 1.89 1.92 2b1nA1 ILE 138 HG12 -0.00 0.01 0.09 -0.04 1.49 1.54 2b1nA1 ILE 138 HG13 0.02 -0.07 -0.40 -0.04 1.21 0.73 2b1nA1 ILE 138 HG23 -0.05 0.04 -0.21 -0.04 0.93 0.67 2b1nA1 ILE 138 HD13 -0.02 -0.01 -0.06 -0.04 0.88 0.75 2b1nA1 SER 139 H 0.22 0.60 0.40 -0.55 8.46 9.14 2b1nA1 SER 139 HA 0.16 0.25 1.07 -0.75 4.49 5.22 2b1nA1 SER 139 HB2 0.23 0.05 -0.03 -0.04 3.95 4.16 2b1nA1 SER 139 HB3 0.33 0.14 0.21 -0.04 3.93 4.57 2b1nA1 VAL 140 H 0.14 0.45 0.40 -0.55 8.24 8.68 2b1nA1 VAL 140 HA 0.26 0.35 1.16 -0.75 4.13 5.15 2b1nA1 VAL 140 HB 0.04 0.21 0.12 -0.04 2.12 2.44 2b1nA1 VAL 140 HG13 -0.01 -0.02 -0.21 -0.04 0.97 0.69 2b1nA1 VAL 140 HG23 -0.03 -0.04 -0.09 -0.04 0.95 0.75 2b1nA1 SER 141 H 0.08 0.32 0.30 -0.55 8.46 8.61 2b1nA1 SER 141 HA -1.27 0.11 0.79 -0.75 4.49 3.37 2b1nA1 SER 141 HB2 -0.46 -0.02 0.13 -0.04 3.95 3.56 2b1nA1 SER 141 HB3 -0.40 -0.05 0.17 -0.04 3.93 3.61 2b1nA1 ILE 142 H -0.50 0.56 0.40 -0.55 8.25 8.16 2b1nA1 ILE 142 HA -0.10 0.22 0.47 -0.75 4.18 4.01 2b1nA1 ILE 142 HB -0.09 0.11 -0.45 -0.04 1.89 1.42 2b1nA1 ILE 142 HG12 -0.01 0.01 -0.22 -0.04 1.49 1.24 2b1nA1 ILE 142 HG13 -0.00 0.10 -0.01 -0.04 1.21 1.25 2b1nA1 ILE 142 HG23 -0.24 -0.03 -0.46 -0.04 0.93 0.16 2b1nA1 ILE 142 HD13 0.20 -0.02 -0.17 -0.04 0.88 0.84 2b1nA1 ASP 143 H -0.04 0.45 0.22 -0.55 8.40 8.48 2b1nA1 ASP 143 HA -0.09 0.04 0.82 -0.75 4.63 4.65 2b1nA1 ASP 143 HB2 0.08 0.19 0.24 -0.04 2.71 3.17 2b1nA1 ASP 143 HB3 0.09 -0.09 0.33 -0.04 2.70 2.99 2b1nA1 ALA 144 H -0.23 0.23 0.02 -0.55 8.40 7.87 2b1nA1 ALA 144 HA -0.55 0.16 0.63 -0.75 4.34 3.82 2b1nA1 ALA 144 HB3 -0.97 0.03 0.01 -0.04 1.41 0.45 2b1nA1 LYS 145 H -0.02 0.16 -0.47 -0.55 8.42 7.54 2b1nA1 LYS 145 HA -0.05 0.12 0.29 -0.75 4.32 3.93 2b1nA1 LYS 145 HB2 0.05 0.09 0.03 -0.04 1.87 2.00 2b1nA1 LYS 145 HB3 0.03 0.01 0.06 -0.04 1.79 1.84 2b1nA1 LYS 145 HG2 0.12 -0.03 -0.05 -0.04 1.46 1.46 2b1nA1 LYS 145 HG3 0.15 -0.03 -0.24 -0.04 1.46 1.30 2b1nA1 LYS 145 HD2 0.09 -0.01 -0.01 -0.04 1.69 1.72 2b1nA1 LYS 145 HD3 0.14 0.01 -0.35 -0.04 1.68 1.45 2b1nA1 LYS 145 HE2 0.13 -0.08 -0.15 -0.04 2.99 2.85 2b1nA1 LYS 145 HE3 0.08 -0.03 -0.04 -0.04 2.99 2.96 2b1nA1 ASP 146 H 0.16 0.08 -0.35 -0.55 8.40 7.74 2b1nA1 ASP 146 HA 0.01 0.29 0.89 -0.75 4.63 5.07 2b1nA1 ASP 146 HB2 0.14 -0.00 -0.04 -0.04 2.71 2.76 2b1nA1 ASP 146 HB3 0.16 0.02 0.04 -0.04 2.70 2.87 2b1nA1 PHE 147 H 0.31 0.34 -0.21 -0.55 8.34 8.23 2b1nA1 PHE 147 HA 0.10 -0.00 0.32 -0.75 4.62 4.29 2b1nA1 PHE 147 HB2 -0.33 0.21 0.13 -0.04 3.15 3.12 2b1nA1 PHE 147 HB3 -0.73 0.04 -0.06 -0.04 3.06 2.27 2b1nA1 PHE 147 HD2 -0.94 -0.08 -0.06 -0.04 7.28 6.15 2b1nA1 PHE 147 HE2 -0.25 0.02 -0.13 -0.04 7.38 6.98 2b1nA1 PHE 147 HZ -0.09 0.03 -0.19 -0.04 7.32 7.02 2b1nA1 HIS 148 H 0.04 0.17 -0.24 -0.55 8.41 7.83 2b1nA1 HIS 148 HA 0.55 0.08 0.40 -0.75 4.63 4.91 2b1nA1 HIS 148 HB2 -0.25 0.00 0.01 -0.04 3.26 2.99 2b1nA1 HIS 148 HB3 0.08 0.00 0.04 -0.04 3.20 3.27 2b1nA1 HIS 148 HD2 0.05 0.02 -0.01 -0.04 6.97 6.99 2b1nA1 HIS 148 HE1 -0.11 0.01 -0.01 -0.04 7.75 7.59 2b1nA1 PHE 149 H 0.13 0.28 -0.43 -0.55 8.34 7.76 2b1nA1 PHE 149 HA 0.14 0.15 0.65 -0.75 4.62 4.80 2b1nA1 PHE 149 HB2 0.13 0.08 0.10 -0.04 3.15 3.42 2b1nA1 PHE 149 HB3 0.09 -0.05 0.04 -0.04 3.06 3.11 2b1nA1 PHE 149 HD2 0.14 0.02 -0.09 -0.04 7.28 7.31 2b1nA1 PHE 149 HE2 0.10 -0.00 -0.02 -0.04 7.38 7.42 2b1nA1 PHE 149 HZ 0.09 0.00 -0.01 -0.04 7.32 7.37 2b1nA1 TYR 150 H 0.26 0.19 -0.06 -0.55 8.29 8.13 2b1nA1 TYR 150 HA -0.11 -0.03 0.46 -0.75 4.56 4.12 2b1nA1 TYR 150 HB2 -0.36 -0.08 0.02 -0.04 3.06 2.60 2b1nA1 TYR 150 HB3 -0.37 0.11 0.09 -0.04 2.98 2.78 2b1nA1 TYR 150 HD2 -1.01 0.01 -0.11 -0.04 7.15 6.00 2b1nA1 TYR 150 HE2 -0.38 0.16 -0.08 -0.04 6.85 6.50 2b1nA1 SER 151 H -0.85 -0.06 0.27 -0.55 8.46 7.28 2b1nA1 SER 151 HA -0.64 0.12 0.86 -0.75 4.49 4.08 2b1nA1 SER 151 HB2 -0.25 0.01 0.10 -0.04 3.95 3.77 2b1nA1 SER 151 HB3 -0.21 0.12 -0.08 -0.04 3.93 3.72 2b1nA1 GLY 152 H -1.20 0.05 0.24 -0.55 8.43 6.98 2b1nA1 GLY 152 HA2 -0.48 0.04 0.28 -0.51 4.01 3.34 2b1nA1 GLY 152 HA3 -0.33 0.14 0.47 -0.51 4.01 3.78 2b1nA1 GLY 153 H -0.12 0.12 0.12 -0.55 8.43 8.00 2b1nA1 GLY 153 HA2 -0.06 0.04 0.33 -0.51 4.01 3.81 2b1nA1 GLY 153 HA3 -0.03 0.12 0.46 -0.51 4.01 4.05 2b1nA1 ILE 154 H 0.00 0.15 0.11 -0.55 8.25 7.97 2b1nA1 ILE 154 HA 0.03 0.17 0.71 -0.75 4.18 4.34 2b1nA1 ILE 154 HB 0.02 -0.00 0.08 -0.04 1.89 1.95 2b1nA1 ILE 154 HG12 -0.31 0.01 -0.21 -0.04 1.49 0.94 2b1nA1 ILE 154 HG13 -0.14 -0.11 -0.12 -0.04 1.21 0.80 2b1nA1 ILE 154 HG23 0.09 -0.00 -0.35 -0.04 0.93 0.62 2b1nA1 ILE 154 HD13 0.05 0.02 -0.15 -0.04 0.88 0.76 2b1nA1 TYR 155 H 0.17 0.81 0.35 -0.55 8.29 9.08 2b1nA1 TYR 155 HA 0.07 0.05 0.62 -0.75 4.56 4.55 2b1nA1 TYR 155 HB2 -0.17 0.07 0.07 -0.04 3.06 2.99 2b1nA1 TYR 155 HB3 -0.14 0.10 0.21 -0.04 2.98 3.11 2b1nA1 TYR 155 HD2 0.03 0.09 -0.03 -0.04 7.15 7.20 2b1nA1 TYR 155 HE2 0.14 0.06 -0.13 -0.04 6.85 6.88 2b1nA1 ASP 156 H -0.11 0.17 0.23 -0.55 8.40 8.14 2b1nA1 ASP 156 HA -0.14 0.19 0.84 -0.75 4.63 4.76 2b1nA1 ASP 156 HB2 -0.05 0.04 0.20 -0.04 2.71 2.86 2b1nA1 ASP 156 HB3 -0.03 0.10 0.07 -0.04 2.70 2.80 2b1nA1 GLY 157 H -1.66 0.08 -0.16 -0.55 8.43 6.15 2b1nA1 GLY 157 HA2 -0.42 -0.05 0.28 -0.51 4.01 3.32 2b1nA1 GLY 157 HA3 -0.18 0.28 0.89 -0.51 4.01 4.49 2b1nA1 GLY 158 H -0.17 0.02 -0.18 -0.55 8.43 7.55 2b1nA1 GLY 158 HA2 0.10 0.10 0.31 -0.51 4.01 4.01 2b1nA1 GLY 158 HA3 0.28 -0.05 0.34 -0.51 4.01 4.07 2b1nA1 ASN 159 H 0.26 0.02 0.13 -0.55 8.53 8.39 2b1nA1 ASN 159 HA 0.12 0.20 0.60 -0.75 4.76 4.93 2b1nA1 ASN 159 HB2 0.21 -0.07 0.03 -0.04 2.88 3.00 2b1nA1 ASN 159 HB3 0.14 0.04 0.14 -0.04 2.79 3.07 2b1nA1 ASN 159 HD21 0.22 0.04 -0.00 -0.04 7.03 7.24 2b1nA1 ASN 159 HD22 0.32 -0.04 0.01 -0.04 7.74 8.00 2b1nA1 CYS 160 H 0.18 0.69 -0.10 -0.55 8.50 8.71 2b1nA1 CYS 160 HA 0.18 0.02 0.53 -0.75 4.58 4.56 2b1nA1 CYS 160 HB2 0.17 0.06 0.18 -0.04 2.97 3.34 2b1nA1 CYS 160 HB3 0.34 -0.09 0.06 -0.04 2.97 3.24 2b1nA1 SER 161 H 0.13 0.22 0.14 -0.55 8.46 8.41 2b1nA1 SER 161 HA 0.04 0.00 0.48 -0.75 4.49 4.26 2b1nA1 SER 161 HB2 0.04 0.15 -0.35 -0.04 3.95 3.75 2b1nA1 SER 161 HB3 -0.01 0.03 -0.10 -0.04 3.93 3.81 2b1nA1 SER 162 H -0.34 0.10 0.07 -0.55 8.46 7.74 2b1nA1 SER 162 HA -0.88 -0.17 0.34 -0.75 4.49 3.03 2b1nA1 SER 162 HB2 -0.36 -0.06 0.11 -0.04 3.95 3.61 2b1nA1 SER 162 HB3 -0.19 0.06 0.09 -0.04 3.93 3.85 2b1nA1 PRO 163 HA -0.28 -0.09 0.42 -0.51 4.44 3.97 2b1nA1 PRO 163 HB2 -0.07 0.08 -0.02 -0.04 2.28 2.22 2b1nA1 PRO 163 HB3 -0.09 0.01 0.09 -0.04 2.02 1.99 2b1nA1 PRO 163 HG2 -0.05 0.02 0.11 -0.04 2.03 2.06 2b1nA1 PRO 163 HG3 -0.04 0.03 0.08 -0.04 2.03 2.05 2b1nA1 PRO 163 HD2 -0.07 0.13 0.35 -0.04 3.68 4.05 2b1nA1 PRO 163 HD3 -0.08 0.07 0.16 -0.04 3.65 3.76 2b1nA1 TYR 164 H -0.22 0.04 0.08 -0.55 8.29 7.63 2b1nA1 TYR 164 HA -0.00 0.11 0.53 -0.75 4.56 4.45 2b1nA1 TYR 164 HB2 -0.03 0.01 -0.04 -0.04 3.06 2.96 2b1nA1 TYR 164 HB3 -0.00 0.13 -0.13 -0.04 2.98 2.94 2b1nA1 TYR 164 HD2 0.00 0.03 -0.08 -0.04 7.15 7.06 2b1nA1 TYR 164 HE2 0.02 0.03 -0.18 -0.04 6.85 6.68 2b1nA1 GLY 165 H 0.08 0.07 0.21 -0.55 8.43 8.25 2b1nA1 GLY 165 HA2 0.02 0.16 0.63 -0.51 4.01 4.31 2b1nA1 GLY 165 HA3 0.01 0.03 0.31 -0.51 4.01 3.84 2b1nA1 ILE 166 H -0.02 0.23 0.07 -0.55 8.25 7.98 2b1nA1 ILE 166 HA -0.16 0.16 0.75 -0.75 4.18 4.18 2b1nA1 ILE 166 HB -0.03 0.02 0.22 -0.04 1.89 2.06 2b1nA1 ILE 166 HG12 0.04 0.02 -0.11 -0.04 1.49 1.40 2b1nA1 ILE 166 HG13 0.07 0.05 -0.19 -0.04 1.21 1.10 2b1nA1 ILE 166 HG23 -0.47 -0.01 0.05 -0.04 0.93 0.45 2b1nA1 ILE 166 HD13 0.49 -0.00 0.00 -0.04 0.88 1.33 2b1nA1 ASN 167 H -0.16 0.32 0.07 -0.55 8.53 8.21 2b1nA1 ASN 167 HA -0.14 0.27 0.99 -0.75 4.76 5.12 2b1nA1 ASN 167 HB2 -0.11 0.05 0.21 -0.04 2.88 2.99 2b1nA1 ASN 167 HB3 -0.10 0.04 -0.03 -0.04 2.79 2.66 2b1nA1 ASN 167 HD21 -0.06 -0.13 0.01 -0.04 7.03 6.81 2b1nA1 ASN 167 HD22 -0.06 0.08 -0.04 -0.04 7.74 7.69 2b1nA1 HIS 168 H -0.32 0.31 0.20 -0.55 8.41 8.06 2b1nA1 HIS 168 HA -0.02 -0.00 0.51 -0.75 4.63 4.37 2b1nA1 HIS 168 HB2 -0.25 0.16 -0.29 -0.04 3.26 2.84 2b1nA1 HIS 168 HB3 -0.43 -0.02 -0.16 -0.04 3.20 2.54 2b1nA1 HIS 168 HD2 -0.97 -0.05 -0.16 -0.04 6.97 5.75 2b1nA1 HIS 168 HE1 0.06 -0.05 0.09 -0.04 7.75 7.81 2b1nA1 PHE 169 H -0.68 0.18 0.13 -0.55 8.34 7.42 2b1nA1 PHE 169 HA -0.26 0.37 0.97 -0.75 4.62 4.94 2b1nA1 PHE 169 HB2 -0.21 -0.06 -0.39 -0.04 3.15 2.45 2b1nA1 PHE 169 HB3 -0.16 0.11 -0.03 -0.04 3.06 2.94 2b1nA1 PHE 169 HD2 -0.24 -0.05 -0.34 -0.04 7.28 6.60 2b1nA1 PHE 169 HE2 -0.95 0.05 -0.03 -0.04 7.38 6.42 2b1nA1 PHE 169 HZ -1.09 0.06 0.08 -0.04 7.32 6.33 2b1nA1 VAL 170 H -0.06 0.50 0.30 -0.55 8.24 8.44 2b1nA1 VAL 170 HA -0.14 0.21 0.86 -0.75 4.13 4.30 2b1nA1 VAL 170 HB 0.01 0.02 -0.05 -0.04 2.12 2.07 2b1nA1 VAL 170 HG13 -0.05 -0.03 -0.27 -0.04 0.97 0.58 2b1nA1 VAL 170 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 2b1nA1 LEU 171 H 0.00 0.53 0.24 -0.55 8.37 8.60 2b1nA1 LEU 171 HA 0.08 0.30 1.13 -0.75 4.35 5.10 2b1nA1 LEU 171 HB2 0.05 -0.03 -0.01 -0.04 1.64 1.61 2b1nA1 LEU 171 HB3 0.05 -0.06 0.22 -0.04 1.64 1.80 2b1nA1 LEU 171 HG 0.12 0.01 -0.38 -0.04 1.64 1.35 2b1nA1 LEU 171 HD13 0.10 0.09 -0.27 -0.04 0.93 0.81 2b1nA1 LEU 171 HD23 0.07 -0.01 -0.16 -0.04 0.89 0.75 2b1nA1 ILE 172 H 0.06 0.64 0.32 -0.55 8.25 8.73 2b1nA1 ILE 172 HA 0.16 0.09 0.73 -0.75 4.18 4.41 2b1nA1 ILE 172 HB -0.04 0.00 0.24 -0.04 1.89 2.04 2b1nA1 ILE 172 HG12 -0.08 0.03 0.00 -0.04 1.49 1.41 2b1nA1 ILE 172 HG13 -0.43 0.02 -0.04 -0.04 1.21 0.72 2b1nA1 ILE 172 HG23 -0.07 -0.02 -0.03 -0.04 0.93 0.77 2b1nA1 ILE 172 HD13 -0.05 -0.03 -0.16 -0.04 0.88 0.60 2b1nA1 VAL 173 H 0.31 0.61 0.48 -0.55 8.24 9.10 2b1nA1 VAL 173 HA 0.42 0.24 0.99 -0.75 4.13 5.03 2b1nA1 VAL 173 HB 0.40 -0.17 0.15 -0.04 2.12 2.46 2b1nA1 VAL 173 HG13 0.26 0.05 -0.11 -0.04 0.97 1.13 2b1nA1 VAL 173 HG23 0.35 0.04 -0.08 -0.04 0.95 1.22 2b1nA1 GLY 174 H 0.44 0.23 0.26 -0.55 8.43 8.81 2b1nA1 GLY 174 HA2 0.49 0.12 0.28 -0.51 4.01 4.39 2b1nA1 GLY 174 HA3 0.20 0.16 0.67 -0.51 4.01 4.53 2b1nA1 TYR 175 H -0.21 0.68 0.46 -0.55 8.29 8.67 2b1nA1 TYR 175 HA 0.00 0.04 0.77 -0.75 4.56 4.62 2b1nA1 TYR 175 HB2 -0.37 0.09 0.20 -0.04 3.06 2.94 2b1nA1 TYR 175 HB3 -0.04 -0.01 -0.01 -0.04 2.98 2.88 2b1nA1 TYR 175 HD2 0.11 0.01 -0.24 -0.04 7.15 6.99 2b1nA1 TYR 175 HE2 0.04 0.16 -0.34 -0.04 6.85 6.67 2b1nA1 GLY 176 H -0.63 0.55 0.36 -0.55 8.43 8.16 2b1nA1 GLY 176 HA2 -0.20 0.13 0.55 -0.51 4.01 3.99 2b1nA1 GLY 176 HA3 -0.36 0.01 0.35 -0.51 4.01 3.51 2b1nA1 SER 177 H -0.07 0.22 0.18 -0.55 8.46 8.24 2b1nA1 SER 177 HA -0.02 0.37 0.88 -0.75 4.49 4.96 2b1nA1 SER 177 HB2 -0.02 -0.00 -0.06 -0.04 3.95 3.83 2b1nA1 SER 177 HB3 0.01 -0.18 -0.08 -0.04 3.93 3.64 2b1nA1 GLU 178 H 0.11 0.28 0.04 -0.55 8.60 8.49 2b1nA1 GLU 178 HA 0.07 0.07 0.56 -0.75 4.29 4.24 2b1nA1 GLU 178 HB2 0.15 0.11 -0.18 -0.04 2.09 2.13 2b1nA1 GLU 178 HB3 0.09 0.00 0.04 -0.04 1.99 2.09 2b1nA1 GLU 178 HG2 0.02 0.01 -0.13 -0.04 2.34 2.20 2b1nA1 GLU 178 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 2b1nA1 ASP 179 H 0.03 0.19 0.10 -0.55 8.40 8.16 2b1nA1 ASP 179 HA 0.01 0.06 0.34 -0.75 4.63 4.28 2b1nA1 ASP 179 HB2 0.02 0.15 -0.10 -0.04 2.71 2.74 2b1nA1 ASP 179 HB3 0.01 0.04 0.22 -0.04 2.70 2.93 2b1nA1 GLY 180 H 0.02 0.03 -0.18 -0.55 8.43 7.75 2b1nA1 GLY 180 HA2 -0.00 0.01 0.24 -0.51 4.01 3.74 2b1nA1 GLY 180 HA3 0.00 0.13 0.42 -0.51 4.01 4.05 2b1nA1 VAL 181 H 0.04 0.18 -0.50 -0.55 8.24 7.41 2b1nA1 VAL 181 HA 0.02 0.20 0.96 -0.75 4.13 4.55 2b1nA1 VAL 181 HB 0.08 0.08 0.14 -0.04 2.12 2.38 2b1nA1 VAL 181 HG13 0.07 -0.01 -0.14 -0.04 0.97 0.85 2b1nA1 VAL 181 HG23 0.03 0.03 -0.07 -0.04 0.95 0.90 2b1nA1 ASP 182 H -0.02 0.22 0.12 -0.55 8.40 8.17 2b1nA1 ASP 182 HA -0.12 0.26 0.82 -0.75 4.63 4.84 2b1nA1 ASP 182 HB2 -0.14 0.01 0.06 -0.04 2.71 2.59 2b1nA1 ASP 182 HB3 -0.26 0.04 0.02 -0.04 2.70 2.46 2b1nA1 TYR 183 H -0.48 0.58 0.35 -0.55 8.29 8.19 2b1nA1 TYR 183 HA -0.09 0.16 0.76 -0.75 4.56 4.64 2b1nA1 TYR 183 HB2 0.09 -0.02 -0.22 -0.04 3.06 2.86 2b1nA1 TYR 183 HB3 0.03 -0.00 -0.43 -0.04 2.98 2.53 2b1nA1 TYR 183 HD2 0.07 0.15 -0.48 -0.04 7.15 6.85 2b1nA1 TYR 183 HE2 0.03 0.01 -0.42 -0.04 6.85 6.44 2b1nA1 TRP 184 H 0.38 0.67 0.32 -0.55 7.97 8.79 2b1nA1 TRP 184 HA 0.20 0.23 0.94 -0.75 4.62 5.24 2b1nA1 TRP 184 HB2 0.17 -0.09 0.11 -0.04 3.23 3.38 2b1nA1 TRP 184 HB3 0.19 0.04 0.02 -0.04 3.23 3.44 2b1nA1 TRP 184 HD1 0.10 0.03 -0.10 -0.04 7.22 7.21 2b1nA1 TRP 184 HE1 0.06 -0.10 -0.06 -0.04 10.20 10.05 2b1nA1 TRP 184 HE3 0.25 0.23 0.03 -0.04 7.59 8.05 2b1nA1 TRP 184 HZ2 0.02 -0.04 -0.03 -0.04 7.44 7.34 2b1nA1 TRP 184 HZ3 0.10 0.05 -0.16 -0.04 7.13 7.09 2b1nA1 TRP 184 HH2 -0.04 -0.00 -0.18 -0.04 7.19 6.93 2b1nA1 ILE 185 H 0.51 0.77 0.16 -0.55 8.25 9.14 2b1nA1 ILE 185 HA 0.37 0.13 0.74 -0.75 4.18 4.67 2b1nA1 ILE 185 HB 0.29 -0.10 0.02 -0.04 1.89 2.06 2b1nA1 ILE 185 HG12 0.40 0.03 -0.23 -0.04 1.49 1.65 2b1nA1 ILE 185 HG13 0.31 -0.04 -0.41 -0.04 1.21 1.03 2b1nA1 ILE 185 HG23 0.20 0.00 -0.20 -0.04 0.93 0.89 2b1nA1 ILE 185 HD13 0.09 0.02 -0.17 -0.04 0.88 0.78 2b1nA1 ALA 186 H 0.30 0.58 0.21 -0.55 8.40 8.95 2b1nA1 ALA 186 HA 0.23 0.30 1.12 -0.75 4.34 5.24 2b1nA1 ALA 186 HB3 0.15 -0.01 -0.08 -0.04 1.41 1.44 2b1nA1 LYS 187 H 0.11 0.79 0.37 -0.55 8.42 9.13 2b1nA1 LYS 187 HA -0.70 0.12 0.75 -0.75 4.32 3.74 2b1nA1 LYS 187 HB2 -0.06 -0.01 0.08 -0.04 1.87 1.83 2b1nA1 LYS 187 HB3 -0.04 -0.06 0.21 -0.04 1.79 1.86 2b1nA1 LYS 187 HG2 -0.21 0.09 -0.20 -0.04 1.46 1.10 2b1nA1 LYS 187 HG3 -0.68 0.04 0.01 -0.04 1.46 0.79 2b1nA1 LYS 187 HD2 0.05 -0.00 -0.06 -0.04 1.69 1.64 2b1nA1 LYS 187 HD3 0.00 -0.08 -0.05 -0.04 1.68 1.51 2b1nA1 LYS 187 HE2 -0.03 -0.11 -0.07 -0.04 2.99 2.74 2b1nA1 LYS 187 HE3 -0.01 0.00 -0.26 -0.04 2.99 2.69 2b1nA1 ASN 188 H -0.21 0.59 0.37 -0.55 8.53 8.73 2b1nA1 ASN 188 HA -0.19 0.10 0.84 -0.75 4.76 4.76 2b1nA1 ASN 188 HB2 -0.14 -0.03 -0.08 -0.04 2.88 2.58 2b1nA1 ASN 188 HB3 -0.29 0.20 -0.02 -0.04 2.79 2.64 2b1nA1 ASN 188 HD21 -3.15 0.01 -0.06 -0.04 7.03 3.79 2b1nA1 ASN 188 HD22 -3.28 0.09 -0.13 -0.04 7.74 4.39 2b1nA1 SER 189 H -0.31 0.11 0.08 -0.55 8.46 7.79 2b1nA1 SER 189 HA -0.13 0.27 0.95 -0.75 4.49 4.83 2b1nA1 SER 189 HB2 -0.83 -0.07 0.07 -0.04 3.95 3.08 2b1nA1 SER 189 HB3 -0.18 0.08 -0.12 -0.04 3.93 3.67 2b1nA1 TRP 190 H -0.04 0.25 -0.12 -0.55 7.97 7.52 2b1nA1 TRP 190 HA -0.20 0.05 0.98 -0.75 4.62 4.69 2b1nA1 TRP 190 HB2 -0.79 0.05 0.07 -0.04 3.23 2.52 2b1nA1 TRP 190 HB3 -0.23 0.04 0.20 -0.04 3.23 3.20 2b1nA1 TRP 190 HD1 -0.40 0.07 -0.87 -0.04 7.22 5.97 2b1nA1 TRP 190 HE1 -0.48 -0.03 -0.01 -0.04 10.20 9.63 2b1nA1 TRP 190 HE3 -0.59 0.07 -0.06 -0.04 7.59 6.97 2b1nA1 TRP 190 HZ2 -0.84 -0.00 -0.00 -0.04 7.44 6.55 2b1nA1 TRP 190 HZ3 -0.11 0.00 -0.31 -0.04 7.13 6.67 2b1nA1 TRP 190 HH2 -0.73 0.01 -0.04 -0.04 7.19 6.39 2b1nA1 GLY 191 H 0.22 0.63 -0.18 -0.55 8.43 8.55 2b1nA1 GLY 191 HA2 0.16 0.03 0.08 -0.51 4.01 3.77 2b1nA1 GLY 191 HA3 0.17 0.10 0.47 -0.51 4.01 4.23 2b1nA1 GLU 192 H 0.09 0.16 0.03 -0.55 8.60 8.33 2b1nA1 GLU 192 HA 0.18 0.19 0.14 -0.75 4.29 4.04 2b1nA1 GLU 192 HB2 0.10 0.01 0.07 -0.04 2.09 2.23 2b1nA1 GLU 192 HB3 0.07 -0.02 0.03 -0.04 1.99 2.03 2b1nA1 GLU 192 HG2 0.09 -0.02 -0.08 -0.04 2.34 2.30 2b1nA1 GLU 192 HG3 0.14 0.21 0.03 -0.04 2.34 2.68 2b1nA1 ASP 193 H 0.12 0.00 -0.27 -0.55 8.40 7.69 2b1nA1 ASP 193 HA 0.08 0.12 0.46 -0.75 4.63 4.53 2b1nA1 ASP 193 HB2 0.09 -0.00 -0.01 -0.04 2.71 2.74 2b1nA1 ASP 193 HB3 0.07 0.04 0.04 -0.04 2.70 2.81 2b1nA1 TRP 194 H 0.40 0.18 -0.43 -0.55 7.97 7.57 2b1nA1 TRP 194 HA 0.11 0.12 0.52 -0.75 4.62 4.61 2b1nA1 TRP 194 HB2 0.27 0.07 0.05 -0.04 3.23 3.59 2b1nA1 TRP 194 HB3 0.20 0.05 -0.09 -0.04 3.23 3.34 2b1nA1 TRP 194 HD1 0.36 0.02 0.02 -0.04 7.22 7.59 2b1nA1 TRP 194 HE1 0.26 0.41 0.00 -0.04 10.20 10.83 2b1nA1 TRP 194 HE3 0.04 -0.02 -0.58 -0.04 7.59 6.98 2b1nA1 TRP 194 HZ2 -0.78 -0.09 -0.02 -0.04 7.44 6.51 2b1nA1 TRP 194 HZ3 -0.16 -0.03 -0.56 -0.04 7.13 6.34 2b1nA1 TRP 194 HH2 -1.00 -0.07 -0.18 -0.04 7.19 5.90 2b1nA1 GLY 195 H -0.94 0.22 0.10 -0.55 8.43 7.27 2b1nA1 GLY 195 HA2 -0.88 -0.05 0.06 -0.51 4.01 2.62 2b1nA1 GLY 195 HA3 -0.76 0.03 0.17 -0.51 4.01 2.93 2b1nA1 ILE 196 H 0.02 0.77 0.20 -0.55 8.25 8.70 2b1nA1 ILE 196 HA -0.05 0.18 0.79 -0.75 4.18 4.34 2b1nA1 ILE 196 HB 0.10 -0.04 0.11 -0.04 1.89 2.02 2b1nA1 ILE 196 HG12 -0.11 0.04 0.01 -0.04 1.49 1.39 2b1nA1 ILE 196 HG13 0.01 -0.00 -0.00 -0.04 1.21 1.18 2b1nA1 ILE 196 HG23 -0.02 0.00 -0.04 -0.04 0.93 0.83 2b1nA1 ILE 196 HD13 -0.01 -0.02 -0.03 -0.04 0.88 0.77 2b1nA1 ASP 197 H 0.05 0.36 -0.06 -0.55 8.40 8.20 2b1nA1 ASP 197 HA 0.12 0.26 0.38 -0.75 4.63 4.63 2b1nA1 ASP 197 HB2 0.13 0.12 0.00 -0.04 2.71 2.92 2b1nA1 ASP 197 HB3 0.13 -0.05 0.23 -0.04 2.70 2.97 2b1nA1 GLY 198 H 0.25 0.72 -0.31 -0.55 8.43 8.54 2b1nA1 GLY 198 HA2 0.47 0.08 0.17 -0.51 4.01 4.21 2b1nA1 GLY 198 HA3 0.23 -0.01 0.53 -0.51 4.01 4.24 2b1nA1 TYR 199 H 0.41 0.40 -0.50 -0.55 8.29 8.05 2b1nA1 TYR 199 HA 0.24 0.11 1.04 -0.75 4.56 5.20 2b1nA1 TYR 199 HB2 0.11 0.18 0.00 -0.04 3.06 3.31 2b1nA1 TYR 199 HB3 0.13 -0.07 -0.05 -0.04 2.98 2.95 2b1nA1 TYR 199 HD2 0.13 0.08 -0.38 -0.04 7.15 6.94 2b1nA1 TYR 199 HE2 0.11 -0.01 -0.08 -0.04 6.85 6.83 2b1nA1 ILE 200 H 0.25 0.70 0.28 -0.55 8.25 8.93 2b1nA1 ILE 200 HA 0.01 0.13 0.85 -0.75 4.18 4.41 2b1nA1 ILE 200 HB -0.45 0.03 -0.17 -0.04 1.89 1.26 2b1nA1 ILE 200 HG12 -0.31 -0.00 -0.56 -0.04 1.49 0.57 2b1nA1 ILE 200 HG13 -1.41 0.03 -0.02 -0.04 1.21 -0.23 2b1nA1 ILE 200 HG23 -0.01 -0.01 -0.10 -0.04 0.93 0.77 2b1nA1 ILE 200 HD13 -1.13 -0.02 -0.13 -0.04 0.88 -0.44 2b1nA1 ARG 201 H 0.06 0.25 0.12 -0.55 8.46 8.34 2b1nA1 ARG 201 HA 0.20 0.33 0.89 -0.75 4.34 5.01 2b1nA1 ARG 201 HB2 -0.08 0.11 0.07 -0.04 1.90 1.96 2b1nA1 ARG 201 HB3 -0.27 -0.00 -0.10 -0.04 1.80 1.39 2b1nA1 ARG 201 HG2 -0.09 0.05 -0.14 -0.04 1.67 1.46 2b1nA1 ARG 201 HG3 -0.04 -0.04 -0.15 -0.04 1.67 1.40 2b1nA1 ARG 201 HD2 -0.33 -0.04 -0.17 -0.04 3.22 2.64 2b1nA1 ARG 201 HD3 -1.35 0.00 -0.20 -0.04 3.22 1.64 2b1nA1 ILE 202 H 0.32 0.50 0.26 -0.55 8.25 8.79 2b1nA1 ILE 202 HA 0.19 0.17 0.97 -0.75 4.18 4.75 2b1nA1 ILE 202 HB 0.42 -0.05 0.11 -0.04 1.89 2.33 2b1nA1 ILE 202 HG12 0.18 -0.02 -0.20 -0.04 1.49 1.41 2b1nA1 ILE 202 HG13 0.18 0.06 -0.26 -0.04 1.21 1.14 2b1nA1 ILE 202 HG23 0.23 0.05 -0.05 -0.04 0.93 1.12 2b1nA1 ILE 202 HD13 0.19 -0.00 -0.13 -0.04 0.88 0.90 2b1nA1 GLN 203 H 0.09 0.63 0.22 -0.55 8.47 8.87 2b1nA1 GLN 203 HA 0.12 0.22 0.52 -0.75 4.36 4.47 2b1nA1 GLN 203 HB2 0.04 -0.03 -0.09 -0.04 2.15 2.04 2b1nA1 GLN 203 HB3 0.01 -0.11 0.09 -0.04 2.02 1.97 2b1nA1 GLN 203 HG2 0.01 0.04 -0.10 -0.04 2.40 2.31 2b1nA1 GLN 203 HG3 0.04 0.14 0.10 -0.04 2.39 2.63 2b1nA1 GLN 203 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 2b1nA1 GLN 203 HE22 0.01 0.08 0.01 -0.04 7.69 7.75 2b1nA1 ARG 204 H -0.04 0.69 0.24 -0.55 8.46 8.79 2b1nA1 ARG 204 HA 0.06 0.05 0.88 -0.75 4.34 4.58 2b1nA1 ARG 204 HB2 -0.28 -0.07 0.04 -0.04 1.90 1.54 2b1nA1 ARG 204 HB3 -0.59 0.06 -0.12 -0.04 1.80 1.10 2b1nA1 ARG 204 HG2 -0.34 0.03 -0.68 -0.04 1.67 0.64 2b1nA1 ARG 204 HG3 -0.33 0.00 -0.25 -0.04 1.67 1.06 2b1nA1 ARG 204 HD2 -1.58 0.01 -0.35 -0.04 3.22 1.26 2b1nA1 ARG 204 HD3 -0.70 0.06 -0.14 -0.04 3.22 2.40 2b1nA1 ASN 205 H 0.02 0.13 0.11 -0.55 8.53 8.23 2b1nA1 ASN 205 HA 0.00 -0.03 0.29 -0.75 4.76 4.27 2b1nA1 ASN 205 HB2 -0.05 0.25 0.09 -0.04 2.88 3.12 2b1nA1 ASN 205 HB3 -0.03 0.01 0.18 -0.04 2.79 2.90 2b1nA1 ASN 205 HD21 -0.20 0.06 -0.11 -0.04 7.03 6.74 2b1nA1 ASN 205 HD22 -0.13 0.05 -0.16 -0.04 7.74 7.46 2b1nA1 THR 206 H 0.03 0.01 -0.24 -0.55 8.28 7.52 2b1nA1 THR 206 HA 0.01 0.25 0.45 -0.75 4.39 4.34 2b1nA1 THR 206 HB 0.01 0.08 0.08 -0.04 4.32 4.45 2b1nA1 THR 206 HG23 0.01 0.02 -0.21 -0.04 1.22 1.00 2b1nA1 GLY 207 H 0.03 -0.02 -0.41 -0.55 8.43 7.48 2b1nA1 GLY 207 HA2 0.02 0.02 0.22 -0.51 4.01 3.77 2b1nA1 GLY 207 HA3 0.03 0.30 0.81 -0.51 4.01 4.64 2b1nA1 ASN 208 H 0.05 0.12 -0.28 -0.55 8.53 7.86 2b1nA1 ASN 208 HA 0.06 0.17 0.58 -0.75 4.76 4.82 2b1nA1 ASN 208 HB2 0.08 0.13 0.00 -0.04 2.88 3.05 2b1nA1 ASN 208 HB3 0.06 -0.08 -0.03 -0.04 2.79 2.71 2b1nA1 ASN 208 HD21 0.18 0.02 -0.00 -0.04 7.03 7.19 2b1nA1 ASN 208 HD22 0.15 0.08 -0.02 -0.04 7.74 7.91 2b1nA1 LEU 209 H 0.07 0.24 0.19 -0.55 8.37 8.33 2b1nA1 LEU 209 HA 0.07 -0.01 0.33 -0.75 4.35 3.98 2b1nA1 LEU 209 HB2 0.06 0.03 0.12 -0.04 1.64 1.81 2b1nA1 LEU 209 HB3 0.08 -0.03 0.09 -0.04 1.64 1.74 2b1nA1 LEU 209 HG 0.10 0.00 -0.41 -0.04 1.64 1.29 2b1nA1 LEU 209 HD13 0.07 -0.05 -0.32 -0.04 0.93 0.59 2b1nA1 LEU 209 HD23 0.06 0.06 -0.09 -0.04 0.89 0.89 2b1nA1 LEU 210 H 0.11 0.05 -0.27 -0.55 8.37 7.71 2b1nA1 LEU 210 HA 0.12 0.17 0.37 -0.75 4.35 4.25 2b1nA1 LEU 210 HB2 0.15 0.00 -0.03 -0.04 1.64 1.72 2b1nA1 LEU 210 HB3 0.05 -0.04 0.07 -0.04 1.64 1.68 2b1nA1 LEU 210 HG 0.14 -0.05 -0.05 -0.04 1.64 1.64 2b1nA1 LEU 210 HD13 0.23 0.01 -0.00 -0.04 0.93 1.13 2b1nA1 LEU 210 HD23 0.16 0.03 -0.10 -0.04 0.89 0.94 2b1nA1 GLY 211 H 0.05 0.43 -0.57 -0.55 8.43 7.79 2b1nA1 GLY 211 HA2 0.06 0.03 0.25 -0.51 4.01 3.84 2b1nA1 GLY 211 HA3 0.07 0.10 0.33 -0.51 4.01 4.01 2b1nA1 VAL 212 H 0.07 0.23 0.10 -0.55 8.24 8.08 2b1nA1 VAL 212 HA -0.07 0.07 0.39 -0.75 4.13 3.77 2b1nA1 VAL 212 HB 0.09 0.03 0.11 -0.04 2.12 2.31 2b1nA1 VAL 212 HG13 -0.08 -0.01 -0.24 -0.04 0.97 0.60 2b1nA1 VAL 212 HG23 -0.02 0.05 -0.04 -0.04 0.95 0.90 2b1nA1 CYS 213 H -0.16 0.20 0.19 -0.55 8.50 8.17 2b1nA1 CYS 213 HA -0.20 0.02 0.34 -0.75 4.58 3.99 2b1nA1 CYS 213 HB2 0.09 0.14 -0.16 -0.04 2.97 3.00 2b1nA1 CYS 213 HB3 0.06 -0.07 0.34 -0.04 2.97 3.27 2b1nA1 GLY 214 H -0.60 0.39 -0.70 -0.55 8.43 6.97 2b1nA1 GLY 214 HA2 -0.28 0.04 0.20 -0.51 4.01 3.47 2b1nA1 GLY 214 HA3 -0.21 0.04 0.41 -0.51 4.01 3.74 2b1nA1 MET 215 H -0.06 0.42 -0.28 -0.55 8.47 8.01 2b1nA1 MET 215 HA 0.01 0.41 0.45 -0.75 4.52 4.64 2b1nA1 MET 215 HB2 -0.02 -0.03 0.03 -0.04 2.15 2.09 2b1nA1 MET 215 HB3 0.03 0.00 0.03 -0.04 2.03 2.05 2b1nA1 MET 215 HG2 0.08 0.08 0.04 -0.04 2.63 2.78 2b1nA1 MET 215 HG3 0.07 -0.01 -0.23 -0.04 2.56 2.35 2b1nA1 MET 215 HE3 -0.48 0.01 -0.15 -0.04 2.10 1.44 2b1nA1 ASN 216 H 0.06 0.55 -0.39 -0.55 8.53 8.20 2b1nA1 ASN 216 HA 0.08 0.13 0.55 -0.75 4.76 4.76 2b1nA1 ASN 216 HB2 0.11 -0.05 -0.24 -0.04 2.88 2.66 2b1nA1 ASN 216 HB3 0.12 -0.01 -0.01 -0.04 2.79 2.86 2b1nA1 ASN 216 HD21 0.17 -0.16 -0.10 -0.04 7.03 6.90 2b1nA1 ASN 216 HD22 0.11 0.38 -0.16 -0.04 7.74 8.03 2b1nA1 TYR 217 H 0.23 0.41 -0.21 -0.55 8.29 8.17 2b1nA1 TYR 217 HA 0.09 -0.02 0.41 -0.75 4.56 4.30 2b1nA1 TYR 217 HB2 0.10 -0.07 0.15 -0.04 3.06 3.20 2b1nA1 TYR 217 HB3 0.13 0.10 0.20 -0.04 2.98 3.37 2b1nA1 TYR 217 HD2 0.16 -0.01 0.01 -0.04 7.15 7.27 2b1nA1 TYR 217 HE2 0.15 0.03 -0.01 -0.04 6.85 6.98 2b1nA1 PHE 218 H 0.29 0.17 0.00 -0.55 8.34 8.25 2b1nA1 PHE 218 HA -0.15 0.38 1.21 -0.75 4.62 5.30 2b1nA1 PHE 218 HB2 -0.23 -0.02 -0.04 -0.04 3.15 2.83 2b1nA1 PHE 218 HB3 0.29 -0.12 0.24 -0.04 3.06 3.43 2b1nA1 PHE 218 HD2 0.22 0.13 -0.14 -0.04 7.28 7.45 2b1nA1 PHE 218 HE2 -0.28 0.01 -0.06 -0.04 7.38 7.02 2b1nA1 PHE 218 HZ -0.80 -0.01 -0.06 -0.04 7.32 6.41 2b1nA1 ALA 219 H 0.26 0.61 0.31 -0.55 8.40 9.03 2b1nA1 ALA 219 HA 0.23 0.35 1.11 -0.75 4.34 5.27 2b1nA1 ALA 219 HB3 0.12 -0.00 0.06 -0.04 1.41 1.55 2b1nA1 SER 220 H 0.11 0.65 0.41 -0.55 8.46 9.09 2b1nA1 SER 220 HA -0.05 0.24 0.68 -0.75 4.49 4.61 2b1nA1 SER 220 HB2 -0.42 -0.04 -0.11 -0.04 3.95 3.35 2b1nA1 SER 220 HB3 -0.70 -0.15 -0.02 -0.04 3.93 3.02 2b1nA1 TYR 221 H -0.56 0.43 0.29 -0.55 8.29 7.90 2b1nA1 TYR 221 HA -0.19 0.12 0.82 -0.75 4.56 4.56 2b1nA1 TYR 221 HB2 -0.16 0.27 0.04 -0.04 3.06 3.17 2b1nA1 TYR 221 HB3 -0.09 -0.02 -0.06 -0.04 2.98 2.78 2b1nA1 TYR 221 HD2 -0.19 0.08 -0.35 -0.04 7.15 6.64 2b1nA1 TYR 221 HE2 -0.44 0.00 -0.21 -0.04 6.85 6.16 2b1nA1 PRO 222 HA -0.45 0.12 0.74 -0.51 4.44 4.33 2b1nA1 PRO 222 HB2 -0.21 0.06 -0.03 -0.04 2.28 2.07 2b1nA1 PRO 222 HB3 -0.68 -0.05 0.04 -0.04 2.02 1.28 2b1nA1 PRO 222 HG2 -0.15 0.08 0.02 -0.04 2.03 1.94 2b1nA1 PRO 222 HG3 -0.19 0.01 -0.35 -0.04 2.03 1.47 2b1nA1 PRO 222 HD2 -0.15 0.25 0.24 -0.04 3.68 3.99 2b1nA1 PRO 222 HD3 -0.79 0.04 0.12 -0.04 3.65 2.97 2b1nA1 ILE 223 H -0.08 0.81 0.28 -0.55 8.25 8.71 2b1nA1 ILE 223 HA 0.04 0.27 0.95 -0.75 4.18 4.69 2b1nA1 ILE 223 HB -0.02 -0.16 -0.16 -0.04 1.89 1.52 2b1nA1 ILE 223 HG12 0.19 0.11 -0.24 -0.04 1.49 1.51 2b1nA1 ILE 223 HG13 -0.09 -0.06 -0.48 -0.04 1.21 0.54 2b1nA1 ILE 223 HG23 0.04 0.01 -0.24 -0.04 0.93 0.69 2b1nA1 ILE 223 HD13 -0.05 -0.01 -0.27 -0.04 0.88 0.50 2b1nA1 ILE 224 H 0.01 0.35 0.08 -0.55 8.25 8.14 2b1nA1 ILE 224 HA 0.01 -0.00 0.95 -0.75 4.18 4.39 2b1nA1 ILE 224 HB 0.00 0.11 0.00 -0.04 1.89 1.96 2b1nA1 ILE 224 HG12 0.02 -0.11 -0.07 -0.04 1.49 1.29 2b1nA1 ILE 224 HG13 -0.01 -0.13 -0.54 -0.04 1.21 0.49 2b1nA1 ILE 224 HG23 0.04 0.06 -0.09 -0.04 0.93 0.90 2b1nA1 ILE 224 HD13 0.06 0.02 -0.23 -0.04 0.88 0.69 2b1nA1 GLU 225 H 0.01 0.09 0.08 -0.55 8.60 8.24 2b1nA1 GLU 225 HA 0.02 0.03 0.54 -0.75 4.29 4.11 2b1nA1 LYS 226 H 0.02 0.04 0.19 -0.55 8.42 8.11 2b1nA1 LYS 226 HA 0.00 0.07 0.45 -0.75 4.32 4.09 2b1nA1 SER 227 H -0.00 0.65 0.33 -0.55 8.46 8.88 2b1nA1 SER 227 HA 0.01 -0.01 0.59 -0.75 4.49 4.33 2b1nA1 GLU 228 H 0.01 0.05 0.09 -0.55 8.60 8.20 2b1nA1 GLU 228 HA 0.01 0.17 0.37 -0.75 4.29 4.08