============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 3 0.840 23.149 29.166 17.504 -99.200 -91.000 TYR 10 0.840 7.829 16.236 26.041 -99.200 -91.000 TYR 12 0.840 7.967 23.091 31.857 -99.200 -91.000 TYR 18 0.840 7.763 5.558 32.250 -99.200 -91.000 HIS 27 0.900 18.019 18.149 31.115 -99.200 -91.000 HIS 28 0.900 12.521 24.000 27.767 -99.200 -91.000 HIS 31 0.900 21.010 22.323 34.199 -99.200 -91.000 HIS 32 0.900 17.728 23.385 24.846 -99.200 -91.000 TYR 35 0.840 23.923 23.552 27.841 -99.200 -91.000 PHE 55 1.000 40.279 36.873 14.074 -99.200 -91.000 PHE 67 1.000 29.831 23.419 27.825 -99.200 -91.000 HIS 72 0.900 20.056 25.583 20.519 -99.200 -91.000 HIS 75 0.900 20.802 19.743 26.874 -99.200 -91.000 PHE 78 1.000 17.121 14.119 26.939 -99.200 -91.000 TRP 79 1.040 14.504 19.825 25.189 -99.200 -91.000 TRP6 79 1.020 14.878 18.960 27.359 -99.200 -91.000 PHE 103 1.000 23.804 -0.408 9.106 -99.200 -91.000 PHE 104 1.000 23.334 -0.500 16.392 -99.200 -91.000 PHE 107 1.000 14.041 -1.548 20.439 -99.200 -91.000 PHE 114 1.000 21.329 5.138 23.419 -99.200 -91.000 TRP 126 1.040 24.846 14.711 25.870 -99.200 -91.000 TRP6 126 1.020 22.556 15.255 25.651 -99.200 -91.000 TRP 131 1.040 23.153 8.331 7.818 -99.200 -91.000 TRP6 131 1.020 22.685 6.066 7.308 -99.200 -91.000 PHE 143 1.000 27.506 12.802 20.953 -99.200 -91.000 TYR 144 0.840 34.812 10.931 26.208 -99.200 -91.000 HIS 146 0.900 26.295 19.473 26.795 -99.200 -91.000 TRP 163 1.040 26.249 16.741 30.486 -99.200 -91.000 TRP6 163 1.020 27.313 18.753 31.136 -99.200 -91.000 HIS 165 0.900 22.342 18.723 33.426 -99.200 -91.000 PHE 167 1.000 22.109 10.513 36.326 -99.200 -91.000 TYR 168 0.840 23.146 12.441 42.302 -99.200 -91.000 TYR 171 0.840 15.263 7.344 37.636 -99.200 -91.000 TYR 178 0.840 18.384 9.425 32.981 -99.200 -91.000 TRP 182 1.040 15.707 8.421 27.427 -99.200 -91.000 TRP6 182 1.020 16.820 7.155 25.772 -99.200 -91.000 TRP 183 1.040 16.410 1.990 26.783 -99.200 -91.000 TRP6 183 1.020 17.091 2.526 24.581 -99.200 -91.000 TRP 188 1.040 11.393 3.634 19.702 -99.200 -91.000 TRP6 188 1.020 13.732 3.660 19.340 -99.200 -91.000 PHE 195 1.000 17.498 5.352 8.930 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bsmB1 ALA 1 HA -0.02 -0.10 0.18 -0.75 4.34 3.65 1bsmB1 ALA 1 HB3 0.00 -0.02 0.02 -0.04 1.41 1.38 1bsmB1 VAL 2 H -0.08 0.04 0.10 -0.55 8.24 7.74 1bsmB1 VAL 2 HA -0.16 0.11 0.47 -0.75 4.13 3.80 1bsmB1 VAL 2 HB -0.20 -0.00 0.10 -0.04 2.12 1.97 1bsmB1 VAL 2 HG13 -0.22 -0.02 0.08 -0.04 0.97 0.78 1bsmB1 VAL 2 HG23 -0.78 0.00 -0.08 -0.04 0.95 0.05 1bsmB1 TYR 3 H -0.02 0.04 -0.06 -0.55 8.29 7.70 1bsmB1 TYR 3 HA 0.11 0.23 0.92 -0.75 4.56 5.07 1bsmB1 TYR 3 HB2 -0.03 -0.01 0.03 -0.04 3.06 3.02 1bsmB1 TYR 3 HB3 -0.01 0.05 -0.00 -0.04 2.98 2.98 1bsmB1 TYR 3 HD2 0.14 0.01 -0.12 -0.04 7.15 7.14 1bsmB1 TYR 3 HE2 0.06 0.04 -0.09 -0.04 6.85 6.81 1bsmB1 THR 4 H 0.24 0.26 0.14 -0.55 8.28 8.37 1bsmB1 THR 4 HA 0.00 0.13 0.77 -0.75 4.39 4.54 1bsmB1 THR 4 HB 0.07 -0.00 -0.09 -0.04 4.32 4.26 1bsmB1 THR 4 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 1bsmB1 LEU 5 H -0.06 0.13 0.08 -0.55 8.37 7.97 1bsmB1 LEU 5 HA -0.24 0.14 0.58 -0.75 4.35 4.07 1bsmB1 LEU 5 HB2 -0.15 -0.06 0.11 -0.04 1.64 1.50 1bsmB1 LEU 5 HB3 -0.10 -0.02 0.09 -0.04 1.64 1.58 1bsmB1 LEU 5 HG -0.35 -0.07 -0.11 -0.04 1.64 1.07 1bsmB1 LEU 5 HD13 -0.19 0.01 -0.04 -0.04 0.93 0.67 1bsmB1 LEU 5 HD23 -0.61 0.07 -0.11 -0.04 0.89 0.19 1bsmB1 PRO 6 HA 0.08 0.02 0.50 -0.51 4.44 4.52 1bsmB1 PRO 6 HB2 0.19 0.13 0.00 -0.04 2.28 2.56 1bsmB1 PRO 6 HB3 0.17 0.01 0.08 -0.04 2.02 2.23 1bsmB1 PRO 6 HG2 0.47 -0.00 0.03 -0.04 2.03 2.49 1bsmB1 PRO 6 HG3 0.41 0.03 0.08 -0.04 2.03 2.51 1bsmB1 PRO 6 HD2 -0.15 -0.00 0.24 -0.04 3.68 3.73 1bsmB1 PRO 6 HD3 0.26 0.30 0.27 -0.04 3.65 4.44 1bsmB1 GLU 7 H 0.03 0.07 0.13 -0.55 8.60 8.28 1bsmB1 GLU 7 HA -0.00 0.06 0.57 -0.75 4.29 4.17 1bsmB1 GLU 7 HB2 -0.07 0.01 0.04 -0.04 2.09 2.03 1bsmB1 GLU 7 HB3 -0.15 0.01 0.09 -0.04 1.99 1.90 1bsmB1 GLU 7 HG2 0.00 0.00 -0.00 -0.04 2.34 2.30 1bsmB1 GLU 7 HG3 0.00 0.00 0.05 -0.04 2.34 2.35 1bsmB1 LEU 8 H -0.58 0.03 0.14 -0.55 8.37 7.41 1bsmB1 LEU 8 HA -0.50 0.15 0.46 -0.75 4.35 3.70 1bsmB1 LEU 8 HB2 -0.64 0.02 0.15 -0.04 1.64 1.12 1bsmB1 LEU 8 HB3 -0.81 0.01 0.06 -0.04 1.64 0.86 1bsmB1 LEU 8 HG -1.34 -0.05 0.06 -0.04 1.64 0.27 1bsmB1 LEU 8 HD13 -0.35 -0.01 -0.06 -0.04 0.93 0.48 1bsmB1 LEU 8 HD23 -1.19 0.02 0.00 -0.04 0.89 -0.31 1bsmB1 PRO 9 HA -0.20 0.10 0.54 -0.51 4.44 4.37 1bsmB1 PRO 9 HB2 -0.09 -0.00 0.16 -0.04 2.28 2.32 1bsmB1 PRO 9 HB3 -0.11 0.01 0.11 -0.04 2.02 1.99 1bsmB1 PRO 9 HG2 -0.69 0.06 -0.02 -0.04 2.03 1.34 1bsmB1 PRO 9 HG3 -0.11 0.10 0.00 -0.04 2.03 1.98 1bsmB1 PRO 9 HD2 -0.82 0.05 0.14 -0.04 3.68 3.02 1bsmB1 PRO 9 HD3 -0.20 0.17 0.10 -0.04 3.65 3.68 1bsmB1 TYR 10 H -0.67 0.13 -0.64 -0.55 8.29 6.56 1bsmB1 TYR 10 HA -0.09 0.10 0.55 -0.75 4.56 4.37 1bsmB1 TYR 10 HB2 -0.05 -0.13 0.08 -0.04 3.06 2.92 1bsmB1 TYR 10 HB3 -0.04 0.14 -0.04 -0.04 2.98 2.99 1bsmB1 TYR 10 HD2 -0.06 0.09 -0.29 -0.04 7.15 6.85 1bsmB1 TYR 10 HE2 -0.01 0.24 -0.10 -0.04 6.85 6.94 1bsmB1 ASP 11 H 0.08 0.12 0.13 -0.55 8.40 8.18 1bsmB1 ASP 11 HA -0.17 0.12 0.46 -0.75 4.63 4.29 1bsmB1 ASP 11 HB2 -0.00 0.11 0.14 -0.04 2.71 2.92 1bsmB1 ASP 11 HB3 0.02 -0.09 0.03 -0.04 2.70 2.62 1bsmB1 TYR 12 H -0.15 0.16 0.18 -0.55 8.29 7.94 1bsmB1 TYR 12 HA 0.03 0.17 0.36 -0.75 4.56 4.36 1bsmB1 TYR 12 HB2 0.01 -0.05 0.14 -0.04 3.06 3.11 1bsmB1 TYR 12 HB3 0.02 0.06 0.08 -0.04 2.98 3.10 1bsmB1 TYR 12 HD2 -0.06 -0.00 -0.04 -0.04 7.15 7.01 1bsmB1 TYR 12 HE2 -0.15 0.03 0.03 -0.04 6.85 6.72 1bsmB1 SER 13 H 0.11 0.06 -0.23 -0.55 8.46 7.86 1bsmB1 SER 13 HA 0.09 0.15 0.73 -0.75 4.49 4.71 1bsmB1 SER 13 HB2 0.05 0.02 0.17 -0.04 3.95 4.14 1bsmB1 SER 13 HB3 0.08 -0.05 0.05 -0.04 3.93 3.97 1bsmB1 ALA 14 H 0.04 0.44 -0.45 -0.55 8.40 7.88 1bsmB1 ALA 14 HA -0.00 0.08 0.42 -0.75 4.34 4.08 1bsmB1 ALA 14 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 1bsmB1 LEU 15 H -0.02 0.13 -0.39 -0.55 8.37 7.54 1bsmB1 LEU 15 HA -0.02 0.19 0.75 -0.75 4.35 4.52 1bsmB1 LEU 15 HB2 0.07 0.07 -0.00 -0.04 1.64 1.74 1bsmB1 LEU 15 HB3 0.06 -0.00 0.10 -0.04 1.64 1.76 1bsmB1 LEU 15 HG -0.40 -0.05 -0.15 -0.04 1.64 1.00 1bsmB1 LEU 15 HD13 -0.03 0.02 -0.07 -0.04 0.93 0.80 1bsmB1 LEU 15 HD23 -0.51 0.04 -0.37 -0.04 0.89 0.02 1bsmB1 GLU 16 H 0.03 0.28 -0.32 -0.55 8.60 8.05 1bsmB1 GLU 16 HA 0.02 -0.06 0.30 -0.75 4.29 3.79 1bsmB1 GLU 16 HB2 0.00 0.12 0.08 -0.04 2.09 2.25 1bsmB1 GLU 16 HB3 -0.02 -0.02 0.04 -0.04 1.99 1.94 1bsmB1 GLU 16 HG2 0.04 -0.08 -0.05 -0.04 2.34 2.21 1bsmB1 GLU 16 HG3 0.05 0.04 0.07 -0.04 2.34 2.46 1bsmB1 PRO 17 HA -0.08 -0.03 0.25 -0.51 4.44 4.06 1bsmB1 PRO 17 HB2 -0.15 0.04 0.09 -0.04 2.28 2.23 1bsmB1 PRO 17 HB3 -0.13 -0.00 0.08 -0.04 2.02 1.93 1bsmB1 PRO 17 HG2 -0.69 0.08 -0.07 -0.04 2.03 1.31 1bsmB1 PRO 17 HG3 -0.26 0.02 0.06 -0.04 2.03 1.80 1bsmB1 PRO 17 HD2 -0.64 0.15 0.34 -0.04 3.68 3.49 1bsmB1 PRO 17 HD3 -0.20 0.07 0.14 -0.04 3.65 3.62 1bsmB1 TYR 18 H -0.23 0.31 -0.04 -0.55 8.29 7.78 1bsmB1 TYR 18 HA 0.22 0.04 0.48 -0.75 4.56 4.54 1bsmB1 TYR 18 HB2 0.09 0.18 0.09 -0.04 3.06 3.38 1bsmB1 TYR 18 HB3 0.14 0.03 -0.10 -0.04 2.98 3.01 1bsmB1 TYR 18 HD2 0.07 0.04 -0.03 -0.04 7.15 7.18 1bsmB1 TYR 18 HE2 0.04 -0.04 0.01 -0.04 6.85 6.82 1bsmB1 ILE 19 H 0.22 0.45 -0.22 -0.55 8.25 8.15 1bsmB1 ILE 19 HA 0.35 0.12 0.71 -0.75 4.18 4.61 1bsmB1 ILE 19 HB 0.27 -0.04 -0.01 -0.04 1.89 2.08 1bsmB1 ILE 19 HG12 0.56 0.09 -0.05 -0.04 1.49 2.06 1bsmB1 ILE 19 HG13 0.39 -0.04 -0.51 -0.04 1.21 1.01 1bsmB1 ILE 19 HG23 0.38 0.02 -0.05 -0.04 0.93 1.24 1bsmB1 ILE 19 HD13 0.49 0.00 -0.05 -0.04 0.88 1.28 1bsmB1 SER 20 H 0.15 0.15 0.02 -0.55 8.46 8.23 1bsmB1 SER 20 HA 0.07 0.11 0.38 -0.75 4.49 4.29 1bsmB1 SER 20 HB2 0.04 -0.07 0.10 -0.04 3.95 3.98 1bsmB1 SER 20 HB3 0.03 0.18 0.08 -0.04 3.93 4.17 1bsmB1 GLY 21 H 0.06 0.17 0.17 -0.55 8.43 8.30 1bsmB1 GLY 21 HA2 0.14 0.46 0.31 -0.51 4.01 4.41 1bsmB1 GLY 21 HA3 0.09 0.01 0.18 -0.51 4.01 3.77 1bsmB1 GLU 22 H 0.05 0.06 -0.17 -0.55 8.60 7.99 1bsmB1 GLU 22 HA 0.01 0.10 0.41 -0.75 4.29 4.06 1bsmB1 GLU 22 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 1bsmB1 GLU 22 HB3 0.04 -0.05 0.03 -0.04 1.99 1.97 1bsmB1 GLU 22 HG2 0.03 -0.00 -0.21 -0.04 2.34 2.13 1bsmB1 GLU 22 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1bsmB1 ILE 23 H 0.10 0.07 -0.29 -0.55 8.25 7.58 1bsmB1 ILE 23 HA 0.12 0.05 0.37 -0.75 4.18 3.97 1bsmB1 ILE 23 HB 0.19 0.10 0.07 -0.04 1.89 2.21 1bsmB1 ILE 23 HG12 0.07 0.02 -0.05 -0.04 1.49 1.49 1bsmB1 ILE 23 HG13 0.08 -0.11 -0.04 -0.04 1.21 1.10 1bsmB1 ILE 23 HG23 0.24 0.10 -0.13 -0.04 0.93 1.09 1bsmB1 ILE 23 HD13 0.10 -0.01 -0.10 -0.04 0.88 0.84 1bsmB1 MET 24 H 0.21 0.52 -0.13 -0.55 8.47 8.52 1bsmB1 MET 24 HA 0.39 0.03 0.31 -0.75 4.52 4.51 1bsmB1 MET 24 HB2 0.22 0.05 0.21 -0.04 2.15 2.59 1bsmB1 MET 24 HB3 0.25 -0.05 0.08 -0.04 2.03 2.26 1bsmB1 MET 24 HG2 0.25 0.15 -0.05 -0.04 2.63 2.94 1bsmB1 MET 24 HG3 0.20 0.09 0.02 -0.04 2.56 2.83 1bsmB1 MET 24 HE3 0.32 0.01 -0.02 -0.04 2.10 2.37 1bsmB1 GLU 25 H 0.04 0.52 -0.29 -0.55 8.60 8.32 1bsmB1 GLU 25 HA -0.42 0.02 0.47 -0.75 4.29 3.61 1bsmB1 GLU 25 HB2 -0.35 0.08 0.15 -0.04 2.09 1.93 1bsmB1 GLU 25 HB3 -0.15 0.05 0.13 -0.04 1.99 1.98 1bsmB1 GLU 25 HG2 -0.29 -0.01 -0.09 -0.04 2.34 1.91 1bsmB1 GLU 25 HG3 -1.06 -0.02 0.07 -0.04 2.34 1.29 1bsmB1 LEU 26 H 0.05 0.54 0.02 -0.55 8.37 8.44 1bsmB1 LEU 26 HA 0.04 0.01 0.45 -0.75 4.35 4.10 1bsmB1 LEU 26 HB2 0.12 0.11 0.20 -0.04 1.64 2.03 1bsmB1 LEU 26 HB3 0.14 -0.06 0.01 -0.04 1.64 1.69 1bsmB1 LEU 26 HG 0.02 0.05 0.08 -0.04 1.64 1.75 1bsmB1 LEU 26 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.89 1bsmB1 LEU 26 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1bsmB1 HIS 27 H 0.33 0.89 -0.06 -0.55 8.41 9.02 1bsmB1 HIS 27 HA 0.25 -0.08 0.37 -0.75 4.63 4.41 1bsmB1 HIS 27 HB2 0.35 0.17 0.05 -0.04 3.26 3.79 1bsmB1 HIS 27 HB3 0.61 0.07 0.06 -0.04 3.20 3.89 1bsmB1 HIS 27 HD2 0.08 -0.12 0.06 -0.04 6.97 6.95 1bsmB1 HIS 27 HE1 -0.06 0.02 -0.01 -0.04 7.75 7.66 1bsmB1 HIS 28 H 0.33 0.55 -0.14 -0.55 8.41 8.61 1bsmB1 HIS 28 HA 0.39 0.02 0.54 -0.75 4.63 4.83 1bsmB1 HIS 28 HB2 -0.64 0.02 0.13 -0.04 3.26 2.73 1bsmB1 HIS 28 HB3 -0.01 0.04 0.24 -0.04 3.20 3.43 1bsmB1 HIS 28 HD2 -1.19 -0.00 -0.03 -0.04 6.97 5.70 1bsmB1 HIS 28 HE1 -0.07 -0.02 -0.09 -0.04 7.75 7.53 1bsmB1 ASP 29 H 0.15 0.57 0.12 -0.55 8.40 8.69 1bsmB1 ASP 29 HA 0.01 0.06 0.46 -0.75 4.63 4.40 1bsmB1 ASP 29 HB2 -0.02 0.12 0.11 -0.04 2.71 2.88 1bsmB1 ASP 29 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.65 1bsmB1 LYS 30 H 0.04 0.40 -0.23 -0.55 8.42 8.08 1bsmB1 LYS 30 HA -0.11 0.16 0.89 -0.75 4.32 4.50 1bsmB1 LYS 30 HB2 -0.12 0.15 0.23 -0.04 1.87 2.09 1bsmB1 LYS 30 HB3 -0.24 -0.06 0.04 -0.04 1.79 1.48 1bsmB1 LYS 30 HG2 -0.02 -0.01 0.04 -0.04 1.46 1.43 1bsmB1 LYS 30 HG3 -0.05 -0.06 0.05 -0.04 1.46 1.36 1bsmB1 LYS 30 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.54 1bsmB1 LYS 30 HD3 -0.07 0.08 -0.17 -0.04 1.68 1.49 1bsmB1 LYS 30 HE2 -0.04 -0.03 -0.03 -0.04 2.99 2.85 1bsmB1 LYS 30 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 1bsmB1 HIS 31 H 0.06 0.38 0.13 -0.55 8.41 8.43 1bsmB1 HIS 31 HA -0.32 0.00 0.42 -0.75 4.63 3.98 1bsmB1 HIS 31 HB2 0.05 0.27 0.30 -0.04 3.26 3.84 1bsmB1 HIS 31 HB3 -0.25 -0.04 0.02 -0.04 3.20 2.89 1bsmB1 HIS 31 HD2 -0.21 -0.01 -0.01 -0.04 6.97 6.69 1bsmB1 HIS 31 HE1 -0.07 -0.01 -0.05 -0.04 7.75 7.57 1bsmB1 HIS 32 H 0.17 0.62 0.17 -0.55 8.41 8.83 1bsmB1 HIS 32 HA -0.04 -0.00 0.37 -0.75 4.63 4.19 1bsmB1 HIS 32 HB2 0.30 0.00 0.16 -0.04 3.26 3.69 1bsmB1 HIS 32 HB3 -0.01 0.23 0.16 -0.04 3.20 3.53 1bsmB1 HIS 32 HD2 0.11 -0.15 0.09 -0.04 6.97 6.97 1bsmB1 HIS 32 HE1 0.50 0.04 -0.08 -0.04 7.75 8.17 1bsmB1 LYS 33 H -0.10 0.30 -0.45 -0.55 8.42 7.62 1bsmB1 LYS 33 HA -0.19 -0.01 0.36 -0.75 4.32 3.72 1bsmB1 LYS 33 HB2 -0.15 0.08 0.05 -0.04 1.87 1.82 1bsmB1 LYS 33 HB3 -0.13 0.18 -0.03 -0.04 1.79 1.77 1bsmB1 LYS 33 HG2 -0.10 -0.08 -0.14 -0.04 1.46 1.09 1bsmB1 LYS 33 HG3 -0.11 -0.08 0.06 -0.04 1.46 1.29 1bsmB1 LYS 33 HD2 -0.07 0.01 0.09 -0.04 1.69 1.68 1bsmB1 LYS 33 HD3 -0.08 0.12 0.11 -0.04 1.68 1.78 1bsmB1 LYS 33 HE2 -0.04 -0.02 0.03 -0.04 2.99 2.91 1bsmB1 LYS 33 HE3 -0.06 -0.05 0.00 -0.04 2.99 2.85 1bsmB1 ALA 34 H -0.26 0.48 -0.26 -0.55 8.40 7.81 1bsmB1 ALA 34 HA -0.14 -0.02 0.42 -0.75 4.34 3.85 1bsmB1 ALA 34 HB3 -0.32 0.05 0.11 -0.04 1.41 1.20 1bsmB1 TYR 35 H -0.43 0.44 -0.20 -0.55 8.29 7.56 1bsmB1 TYR 35 HA -0.09 -0.04 0.47 -0.75 4.56 4.14 1bsmB1 TYR 35 HB2 -0.06 0.19 0.03 -0.04 3.06 3.17 1bsmB1 TYR 35 HB3 -0.18 0.14 0.08 -0.04 2.98 2.98 1bsmB1 TYR 35 HD2 -0.32 -0.01 -0.06 -0.04 7.15 6.72 1bsmB1 TYR 35 HE2 -0.41 -0.05 -0.12 -0.04 6.85 6.22 1bsmB1 VAL 36 H -0.09 0.45 -0.22 -0.55 8.24 7.84 1bsmB1 VAL 36 HA -0.29 0.02 0.34 -0.75 4.13 3.44 1bsmB1 VAL 36 HB -0.17 0.18 0.12 -0.04 2.12 2.21 1bsmB1 VAL 36 HG13 -0.10 -0.06 -0.36 -0.04 0.97 0.41 1bsmB1 VAL 36 HG23 -0.52 0.04 -0.14 -0.04 0.95 0.29 1bsmB1 ASP 37 H -0.07 0.53 -0.08 -0.55 8.40 8.23 1bsmB1 ASP 37 HA 0.00 0.03 0.41 -0.75 4.63 4.32 1bsmB1 ASP 37 HB2 -0.03 0.10 0.15 -0.04 2.71 2.88 1bsmB1 ASP 37 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.62 1bsmB1 GLY 38 H 0.01 0.63 -0.14 -0.55 8.43 8.39 1bsmB1 GLY 38 HA2 0.06 -0.02 0.40 -0.51 4.01 3.95 1bsmB1 GLY 38 HA3 0.09 0.08 0.32 -0.51 4.01 3.99 1bsmB1 ALA 39 H 0.01 0.63 -0.25 -0.55 8.40 8.25 1bsmB1 ALA 39 HA 0.05 0.01 0.51 -0.75 4.34 4.15 1bsmB1 ALA 39 HB3 -0.22 0.03 -0.01 -0.04 1.41 1.17 1bsmB1 ASN 40 H 0.12 0.57 -0.11 -0.55 8.53 8.57 1bsmB1 ASN 40 HA 0.19 -0.02 0.48 -0.75 4.76 4.66 1bsmB1 ASN 40 HB2 0.07 0.15 0.22 -0.04 2.88 3.27 1bsmB1 ASN 40 HB3 0.06 -0.05 0.04 -0.04 2.79 2.80 1bsmB1 ASN 40 HD21 0.06 0.40 0.04 -0.04 7.03 7.49 1bsmB1 ASN 40 HD22 0.04 -0.05 -0.05 -0.04 7.74 7.64 1bsmB1 THR 41 H 0.07 0.65 -0.10 -0.55 8.28 8.35 1bsmB1 THR 41 HA 0.04 0.01 0.43 -0.75 4.39 4.12 1bsmB1 THR 41 HB 0.06 0.10 0.14 -0.04 4.32 4.57 1bsmB1 THR 41 HG23 0.04 -0.03 -0.08 -0.04 1.22 1.11 1bsmB1 ALA 42 H 0.09 0.55 -0.22 -0.55 8.40 8.27 1bsmB1 ALA 42 HA 0.07 -0.04 0.40 -0.75 4.34 4.02 1bsmB1 ALA 42 HB3 0.09 0.06 0.06 -0.04 1.41 1.58 1bsmB1 LEU 43 H 0.11 0.51 -0.17 -0.55 8.37 8.28 1bsmB1 LEU 43 HA 0.08 0.01 0.45 -0.75 4.35 4.13 1bsmB1 LEU 43 HB2 0.09 0.14 0.19 -0.04 1.64 2.01 1bsmB1 LEU 43 HB3 0.05 -0.04 0.03 -0.04 1.64 1.64 1bsmB1 LEU 43 HG 0.22 0.14 0.10 -0.04 1.64 2.05 1bsmB1 LEU 43 HD13 0.06 -0.01 0.01 -0.04 0.93 0.95 1bsmB1 LEU 43 HD23 0.10 -0.02 0.01 -0.04 0.89 0.94 1bsmB1 ASP 44 H 0.06 0.53 -0.13 -0.55 8.40 8.32 1bsmB1 ASP 44 HA 0.03 0.01 0.45 -0.75 4.63 4.36 1bsmB1 ASP 44 HB2 0.03 0.12 0.20 -0.04 2.71 3.03 1bsmB1 ASP 44 HB3 0.02 -0.05 0.04 -0.04 2.70 2.66 1bsmB1 LYS 45 H 0.04 0.60 -0.17 -0.55 8.42 8.34 1bsmB1 LYS 45 HA 0.02 0.02 0.46 -0.75 4.32 4.06 1bsmB1 LYS 45 HB2 0.04 0.21 0.16 -0.04 1.87 2.23 1bsmB1 LYS 45 HB3 0.05 0.03 0.06 -0.04 1.79 1.89 1bsmB1 LYS 45 HG2 0.03 -0.03 0.00 -0.04 1.46 1.42 1bsmB1 LYS 45 HG3 0.02 -0.06 0.03 -0.04 1.46 1.41 1bsmB1 LYS 45 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 1bsmB1 LYS 45 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 1bsmB1 LYS 45 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 1bsmB1 LYS 45 HE3 0.03 0.13 0.01 -0.04 2.99 3.12 1bsmB1 LEU 46 H 0.06 0.51 -0.14 -0.55 8.37 8.25 1bsmB1 LEU 46 HA 0.10 -0.02 0.50 -0.75 4.35 4.18 1bsmB1 LEU 46 HB2 0.08 0.15 0.20 -0.04 1.64 2.02 1bsmB1 LEU 46 HB3 0.10 -0.04 0.02 -0.04 1.64 1.68 1bsmB1 LEU 46 HG 0.08 0.10 0.04 -0.04 1.64 1.83 1bsmB1 LEU 46 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.88 1bsmB1 LEU 46 HD23 0.12 -0.03 -0.02 -0.04 0.89 0.92 1bsmB1 ALA 47 H 0.04 0.55 -0.13 -0.55 8.40 8.32 1bsmB1 ALA 47 HA 0.05 0.03 0.50 -0.75 4.34 4.16 1bsmB1 ALA 47 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 1bsmB1 GLU 48 H 0.01 0.42 -0.23 -0.55 8.60 8.26 1bsmB1 GLU 48 HA -0.02 0.02 0.45 -0.75 4.29 4.00 1bsmB1 GLU 48 HB2 -0.00 0.15 0.18 -0.04 2.09 2.38 1bsmB1 GLU 48 HB3 -0.01 0.12 0.16 -0.04 1.99 2.21 1bsmB1 GLU 48 HG2 -0.03 -0.03 -0.05 -0.04 2.34 2.19 1bsmB1 GLU 48 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.33 1bsmB1 ALA 49 H -0.03 0.42 -0.24 -0.55 8.40 8.00 1bsmB1 ALA 49 HA -0.21 0.04 0.47 -0.75 4.34 3.89 1bsmB1 ALA 49 HB3 -0.16 0.04 0.12 -0.04 1.41 1.37 1bsmB1 ARG 50 H -0.03 0.48 -0.17 -0.55 8.46 8.19 1bsmB1 ARG 50 HA -0.04 -0.02 0.36 -0.75 4.34 3.89 1bsmB1 ARG 50 HB2 0.07 0.12 0.20 -0.04 1.90 2.25 1bsmB1 ARG 50 HB3 0.09 -0.01 -0.01 -0.04 1.80 1.83 1bsmB1 ARG 50 HG2 0.43 -0.06 0.03 -0.04 1.67 2.04 1bsmB1 ARG 50 HG3 0.34 0.10 0.07 -0.04 1.67 2.14 1bsmB1 ARG 50 HD2 0.10 0.00 0.01 -0.04 3.22 3.29 1bsmB1 ARG 50 HD3 0.12 -0.04 -0.01 -0.04 3.22 3.26 1bsmB1 ASP 51 H -0.04 0.47 -0.17 -0.55 8.40 8.11 1bsmB1 ASP 51 HA -0.01 0.03 0.43 -0.75 4.63 4.31 1bsmB1 ASP 51 HB2 -0.03 0.08 0.15 -0.04 2.71 2.87 1bsmB1 ASP 51 HB3 -0.02 -0.05 0.04 -0.04 2.70 2.63 1bsmB1 LYS 52 H -0.10 0.45 -0.15 -0.55 8.42 8.06 1bsmB1 LYS 52 HA -0.06 0.08 0.58 -0.75 4.32 4.17 1bsmB1 LYS 52 HB2 -0.11 0.13 0.16 -0.04 1.87 2.00 1bsmB1 LYS 52 HB3 -0.09 -0.08 0.06 -0.04 1.79 1.65 1bsmB1 LYS 52 HG2 -0.05 0.00 0.01 -0.04 1.46 1.38 1bsmB1 LYS 52 HG3 -0.05 -0.06 0.03 -0.04 1.46 1.34 1bsmB1 LYS 52 HD2 -0.04 0.07 0.05 -0.04 1.69 1.73 1bsmB1 LYS 52 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 1bsmB1 LYS 52 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.90 1bsmB1 LYS 52 HE3 -0.05 0.01 0.06 -0.04 2.99 2.98 1bsmB1 ALA 53 H -0.19 0.27 -0.53 -0.55 8.40 7.41 1bsmB1 ALA 53 HA -0.19 -0.00 0.29 -0.75 4.34 3.68 1bsmB1 ALA 53 HB3 -0.01 0.03 0.06 -0.04 1.41 1.45 1bsmB1 ASP 54 H -0.48 0.53 -0.12 -0.55 8.40 7.78 1bsmB1 ASP 54 HA -0.11 0.11 0.81 -0.75 4.63 4.68 1bsmB1 ASP 54 HB2 -0.10 0.21 -0.18 -0.04 2.71 2.60 1bsmB1 ASP 54 HB3 -0.14 -0.01 0.10 -0.04 2.70 2.60 1bsmB1 PHE 55 H 0.09 0.26 -0.01 -0.55 8.34 8.12 1bsmB1 PHE 55 HA 0.01 0.19 0.80 -0.75 4.62 4.88 1bsmB1 PHE 55 HB2 0.01 0.05 0.08 -0.04 3.15 3.25 1bsmB1 PHE 55 HB3 0.01 -0.05 0.16 -0.04 3.06 3.14 1bsmB1 PHE 55 HD2 0.01 -0.00 -0.08 -0.04 7.28 7.16 1bsmB1 PHE 55 HE2 0.01 0.06 -0.09 -0.04 7.38 7.32 1bsmB1 PHE 55 HZ 0.01 0.04 -0.05 -0.04 7.32 7.28 1bsmB1 GLY 56 H 0.02 0.21 -0.33 -0.55 8.43 7.78 1bsmB1 GLY 56 HA2 0.06 0.10 0.38 -0.51 4.01 4.04 1bsmB1 GLY 56 HA3 0.03 0.09 0.29 -0.51 4.01 3.91 1bsmB1 ALA 57 H 0.04 0.16 -0.26 -0.55 8.40 7.81 1bsmB1 ALA 57 HA 0.04 0.19 0.76 -0.75 4.34 4.58 1bsmB1 ALA 57 HB3 0.03 0.03 0.09 -0.04 1.41 1.51 1bsmB1 ILE 58 H 0.10 0.54 -0.48 -0.55 8.25 7.85 1bsmB1 ILE 58 HA 0.11 0.04 0.31 -0.75 4.18 3.88 1bsmB1 ILE 58 HB 0.16 0.10 0.15 -0.04 1.89 2.26 1bsmB1 ILE 58 HG12 -0.01 0.05 -0.01 -0.04 1.49 1.48 1bsmB1 ILE 58 HG13 0.03 -0.04 -0.12 -0.04 1.21 1.04 1bsmB1 ILE 58 HG23 0.05 0.03 0.02 -0.04 0.93 0.99 1bsmB1 ILE 58 HD13 0.07 -0.00 0.03 -0.04 0.88 0.94 1bsmB1 ASN 59 H 0.04 0.19 -0.17 -0.55 8.53 8.05 1bsmB1 ASN 59 HA 0.03 0.10 0.38 -0.75 4.76 4.51 1bsmB1 ASN 59 HB2 0.03 -0.01 0.07 -0.04 2.88 2.93 1bsmB1 ASN 59 HB3 0.02 0.04 0.01 -0.04 2.79 2.81 1bsmB1 ASN 59 HD21 0.02 0.03 0.02 -0.04 7.03 7.06 1bsmB1 ASN 59 HD22 0.02 0.01 0.03 -0.04 7.74 7.76 1bsmB1 LYS 60 H 0.04 0.13 -0.23 -0.55 8.42 7.80 1bsmB1 LYS 60 HA 0.03 0.07 0.46 -0.75 4.32 4.12 1bsmB1 LYS 60 HB2 0.03 -0.01 0.11 -0.04 1.87 1.96 1bsmB1 LYS 60 HB3 0.04 0.13 0.18 -0.04 1.79 2.09 1bsmB1 LYS 60 HG2 0.04 -0.01 -0.21 -0.04 1.46 1.23 1bsmB1 LYS 60 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 1bsmB1 LYS 60 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1bsmB1 LYS 60 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1bsmB1 LYS 60 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 1bsmB1 LYS 60 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 1bsmB1 LEU 61 H 0.05 0.59 -0.00 -0.55 8.37 8.47 1bsmB1 LEU 61 HA 0.06 0.01 0.40 -0.75 4.35 4.07 1bsmB1 LEU 61 HB2 0.08 0.06 0.07 -0.04 1.64 1.80 1bsmB1 LEU 61 HB3 0.07 0.03 0.03 -0.04 1.64 1.73 1bsmB1 LEU 61 HG 0.06 0.16 0.03 -0.04 1.64 1.85 1bsmB1 LEU 61 HD13 0.07 -0.01 -0.20 -0.04 0.93 0.75 1bsmB1 LEU 61 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.88 1bsmB1 GLU 62 H 0.05 0.57 -0.19 -0.55 8.60 8.49 1bsmB1 GLU 62 HA 0.05 0.05 0.54 -0.75 4.29 4.18 1bsmB1 GLU 62 HB2 0.03 0.08 0.12 -0.04 2.09 2.29 1bsmB1 GLU 62 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 1bsmB1 GLU 62 HG2 0.04 0.07 0.08 -0.04 2.34 2.49 1bsmB1 GLU 62 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.28 1bsmB1 LYS 63 H 0.05 0.42 -0.20 -0.55 8.42 8.14 1bsmB1 LYS 63 HA 0.07 0.06 0.61 -0.75 4.32 4.31 1bsmB1 LYS 63 HB2 0.04 0.07 0.15 -0.04 1.87 2.09 1bsmB1 LYS 63 HB3 0.04 0.10 0.18 -0.04 1.79 2.07 1bsmB1 LYS 63 HG2 0.05 -0.05 -0.10 -0.04 1.46 1.31 1bsmB1 LYS 63 HG3 0.06 -0.03 0.08 -0.04 1.46 1.53 1bsmB1 LYS 63 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1bsmB1 LYS 63 HD3 -0.01 0.01 -0.01 -0.04 1.68 1.63 1bsmB1 LYS 63 HE2 -0.08 -0.03 -0.02 -0.04 2.99 2.82 1bsmB1 LYS 63 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1bsmB1 ASP 64 H 0.08 0.63 0.01 -0.55 8.40 8.57 1bsmB1 ASP 64 HA 0.18 -0.01 0.42 -0.75 4.63 4.47 1bsmB1 ASP 64 HB2 0.09 0.08 0.17 -0.04 2.71 3.00 1bsmB1 ASP 64 HB3 0.11 0.00 0.01 -0.04 2.70 2.78 1bsmB1 LEU 65 H 0.09 0.49 -0.25 -0.55 8.37 8.15 1bsmB1 LEU 65 HA 0.08 0.03 0.47 -0.75 4.35 4.17 1bsmB1 LEU 65 HB2 0.07 0.26 0.21 -0.04 1.64 2.14 1bsmB1 LEU 65 HB3 0.06 0.05 0.06 -0.04 1.64 1.76 1bsmB1 LEU 65 HG 0.09 -0.03 -0.04 -0.04 1.64 1.62 1bsmB1 LEU 65 HD13 0.07 0.00 -0.03 -0.04 0.93 0.93 1bsmB1 LEU 65 HD23 0.09 -0.01 0.05 -0.04 0.89 0.98 1bsmB1 ALA 66 H 0.08 0.52 -0.11 -0.55 8.40 8.34 1bsmB1 ALA 66 HA 0.01 0.03 0.41 -0.75 4.34 4.04 1bsmB1 ALA 66 HB3 0.05 0.02 0.16 -0.04 1.41 1.60 1bsmB1 PHE 67 H 0.25 0.73 -0.09 -0.55 8.34 8.68 1bsmB1 PHE 67 HA 0.10 -0.08 0.40 -0.75 4.62 4.29 1bsmB1 PHE 67 HB2 0.12 -0.00 0.12 -0.04 3.15 3.34 1bsmB1 PHE 67 HB3 0.11 0.09 0.16 -0.04 3.06 3.38 1bsmB1 PHE 67 HD2 0.23 -0.03 -0.02 -0.04 7.28 7.42 1bsmB1 PHE 67 HE2 0.47 -0.03 -0.05 -0.04 7.38 7.73 1bsmB1 PHE 67 HZ 0.59 -0.01 -0.05 -0.04 7.32 7.81 1bsmB1 ASN 68 H 0.18 0.57 -0.10 -0.55 8.53 8.63 1bsmB1 ASN 68 HA -0.18 -0.00 0.54 -0.75 4.76 4.35 1bsmB1 ASN 68 HB2 0.08 0.25 0.04 -0.04 2.88 3.21 1bsmB1 ASN 68 HB3 0.04 0.11 0.00 -0.04 2.79 2.90 1bsmB1 ASN 68 HD21 0.31 -0.08 0.02 -0.04 7.03 7.24 1bsmB1 ASN 68 HD22 0.23 0.37 0.08 -0.04 7.74 8.37 1bsmB1 LEU 69 H -0.06 0.74 0.00 -0.55 8.37 8.50 1bsmB1 LEU 69 HA -0.23 0.03 0.50 -0.75 4.35 3.89 1bsmB1 LEU 69 HB2 -0.12 -0.03 0.15 -0.04 1.64 1.60 1bsmB1 LEU 69 HB3 -0.08 0.12 0.12 -0.04 1.64 1.76 1bsmB1 LEU 69 HG -0.12 -0.00 -0.17 -0.04 1.64 1.31 1bsmB1 LEU 69 HD13 -0.37 -0.02 0.05 -0.04 0.93 0.54 1bsmB1 LEU 69 HD23 0.04 -0.00 -0.03 -0.04 0.89 0.85 1bsmB1 ALA 70 H -0.15 0.57 -0.21 -0.55 8.40 8.06 1bsmB1 ALA 70 HA -0.23 0.03 0.42 -0.75 4.34 3.80 1bsmB1 ALA 70 HB3 -0.16 0.06 -0.07 -0.04 1.41 1.20 1bsmB1 GLY 71 H -0.54 0.41 -0.33 -0.55 8.43 7.42 1bsmB1 GLY 71 HA2 -1.43 -0.01 0.42 -0.51 4.01 2.47 1bsmB1 GLY 71 HA3 -1.72 0.04 0.30 -0.51 4.01 2.12 1bsmB1 HIS 72 H -0.21 0.48 -0.26 -0.55 8.41 7.87 1bsmB1 HIS 72 HA 0.06 0.01 0.42 -0.75 4.63 4.36 1bsmB1 HIS 72 HB2 -0.10 0.03 -0.02 -0.04 3.26 3.13 1bsmB1 HIS 72 HB3 -0.23 0.13 0.18 -0.04 3.20 3.24 1bsmB1 HIS 72 HD2 -0.51 -0.03 -0.02 -0.04 6.97 6.36 1bsmB1 HIS 72 HE1 0.12 0.17 0.12 -0.04 7.75 8.11 1bsmB1 VAL 73 H -0.23 0.63 -0.08 -0.55 8.24 8.01 1bsmB1 VAL 73 HA -0.25 0.03 0.38 -0.75 4.13 3.54 1bsmB1 VAL 73 HB -0.25 0.06 0.18 -0.04 2.12 2.07 1bsmB1 VAL 73 HG13 -0.15 -0.01 -0.15 -0.04 0.97 0.62 1bsmB1 VAL 73 HG23 -0.17 0.04 0.03 -0.04 0.95 0.81 1bsmB1 ASN 74 H -0.47 0.69 -0.09 -0.55 8.53 8.12 1bsmB1 ASN 74 HA -0.59 0.01 0.32 -0.75 4.76 3.75 1bsmB1 ASN 74 HB2 -1.08 0.05 0.12 -0.04 2.88 1.92 1bsmB1 ASN 74 HB3 -2.99 -0.09 -0.05 -0.04 2.79 -0.39 1bsmB1 ASN 74 HD21 -0.42 0.28 0.05 -0.04 7.03 6.89 1bsmB1 ASN 74 HD22 -0.86 -0.13 -0.03 -0.04 7.74 6.69 1bsmB1 HIS 75 H -0.35 0.52 -0.20 -0.55 8.41 7.83 1bsmB1 HIS 75 HA -0.44 -0.01 0.50 -0.75 4.63 3.92 1bsmB1 HIS 75 HB2 -1.04 0.17 0.16 -0.04 3.26 2.51 1bsmB1 HIS 75 HB3 -0.98 -0.05 0.02 -0.04 3.20 2.16 1bsmB1 HIS 75 HD2 -0.63 -0.02 -0.03 -0.04 6.97 6.25 1bsmB1 HIS 75 HE1 -0.09 -0.06 -0.03 -0.04 7.75 7.52 1bsmB1 SER 76 H -0.15 0.55 -0.15 -0.55 8.46 8.16 1bsmB1 SER 76 HA 0.37 0.00 0.39 -0.75 4.49 4.49 1bsmB1 SER 76 HB2 -0.05 0.12 0.19 -0.04 3.95 4.16 1bsmB1 SER 76 HB3 0.09 -0.06 0.03 -0.04 3.93 3.94 1bsmB1 VAL 77 H -0.11 0.50 -0.21 -0.55 8.24 7.86 1bsmB1 VAL 77 HA 0.04 0.04 0.40 -0.75 4.13 3.85 1bsmB1 VAL 77 HB -0.09 0.09 0.07 -0.04 2.12 2.15 1bsmB1 VAL 77 HG13 0.06 -0.03 -0.26 -0.04 0.97 0.69 1bsmB1 VAL 77 HG23 -0.04 0.05 -0.01 -0.04 0.95 0.91 1bsmB1 PHE 78 H -0.04 0.46 -0.18 -0.55 8.34 8.03 1bsmB1 PHE 78 HA 0.06 0.03 0.36 -0.75 4.62 4.31 1bsmB1 PHE 78 HB2 -0.04 0.11 0.12 -0.04 3.15 3.29 1bsmB1 PHE 78 HB3 -0.76 0.09 0.21 -0.04 3.06 2.56 1bsmB1 PHE 78 HD2 -0.57 0.16 0.01 -0.04 7.28 6.84 1bsmB1 PHE 78 HE2 0.06 -0.01 0.06 -0.04 7.38 7.45 1bsmB1 PHE 78 HZ 0.21 0.04 0.03 -0.04 7.32 7.56 1bsmB1 TRP 79 H -0.19 0.57 -0.12 -0.55 7.97 7.68 1bsmB1 TRP 79 HA 0.04 -0.02 0.37 -0.75 4.62 4.26 1bsmB1 TRP 79 HB2 0.09 0.09 0.10 -0.04 3.23 3.48 1bsmB1 TRP 79 HB3 -0.01 -0.08 0.04 -0.04 3.23 3.13 1bsmB1 TRP 79 HD1 0.34 0.02 -0.07 -0.04 7.22 7.47 1bsmB1 TRP 79 HE1 1.03 -0.05 -0.10 -0.04 10.20 11.04 1bsmB1 TRP 79 HE3 0.14 0.04 -0.06 -0.04 7.59 7.68 1bsmB1 TRP 79 HZ2 0.17 -0.02 -0.13 -0.04 7.44 7.41 1bsmB1 TRP 79 HZ3 0.39 -0.02 -0.05 -0.04 7.13 7.41 1bsmB1 TRP 79 HH2 -0.25 -0.11 -0.15 -0.04 7.19 6.64 1bsmB1 LYS 80 H 0.22 0.35 -0.09 -0.55 8.42 8.35 1bsmB1 LYS 80 HA 0.11 0.07 0.58 -0.75 4.32 4.34 1bsmB1 LYS 80 HB2 0.10 0.13 0.16 -0.04 1.87 2.22 1bsmB1 LYS 80 HB3 0.07 -0.08 0.09 -0.04 1.79 1.83 1bsmB1 LYS 80 HG2 0.06 -0.04 0.09 -0.04 1.46 1.53 1bsmB1 LYS 80 HG3 0.13 0.01 0.07 -0.04 1.46 1.63 1bsmB1 LYS 80 HD2 0.09 0.06 0.02 -0.04 1.69 1.83 1bsmB1 LYS 80 HD3 0.06 -0.04 0.03 -0.04 1.68 1.69 1bsmB1 LYS 80 HE2 0.06 -0.03 0.01 -0.04 2.99 2.98 1bsmB1 LYS 80 HE3 0.04 -0.04 0.02 -0.04 2.99 2.97 1bsmB1 ASN 81 H 0.08 0.39 -0.36 -0.55 8.53 8.09 1bsmB1 ASN 81 HA -0.04 -0.03 0.52 -0.75 4.76 4.46 1bsmB1 ASN 81 HB2 0.08 0.22 0.17 -0.04 2.88 3.31 1bsmB1 ASN 81 HB3 -0.00 -0.13 0.12 -0.04 2.79 2.75 1bsmB1 ASN 81 HD21 0.06 0.18 -0.02 -0.04 7.03 7.21 1bsmB1 ASN 81 HD22 0.01 -0.06 -0.05 -0.04 7.74 7.60 1bsmB1 MET 82 H 0.08 0.39 -0.43 -0.55 8.47 7.96 1bsmB1 MET 82 HA -0.21 0.21 1.14 -0.75 4.52 4.90 1bsmB1 MET 82 HB2 0.10 0.01 0.06 -0.04 2.15 2.28 1bsmB1 MET 82 HB3 -0.14 -0.03 0.09 -0.04 2.03 1.91 1bsmB1 MET 82 HG2 -0.24 0.03 -0.18 -0.04 2.63 2.20 1bsmB1 MET 82 HG3 -0.14 0.14 -0.14 -0.04 2.56 2.37 1bsmB1 MET 82 HE3 -0.24 0.01 -0.09 -0.04 2.10 1.74 1bsmB1 ALA 83 H -0.17 0.73 0.25 -0.55 8.40 8.67 1bsmB1 ALA 83 HA -0.04 0.04 0.47 -0.75 4.34 4.06 1bsmB1 ALA 83 HB3 -0.00 0.01 -0.11 -0.04 1.41 1.27 1bsmB1 PRO 84 HA -0.08 0.12 0.49 -0.51 4.44 4.46 1bsmB1 PRO 84 HB2 -0.01 -0.07 0.10 -0.04 2.28 2.25 1bsmB1 PRO 84 HB3 -0.02 0.08 0.16 -0.04 2.02 2.20 1bsmB1 PRO 84 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.08 1bsmB1 PRO 84 HG3 -0.12 0.01 0.05 -0.04 2.03 1.92 1bsmB1 PRO 84 HD2 0.01 0.10 0.18 -0.04 3.68 3.92 1bsmB1 PRO 84 HD3 -0.10 0.14 0.12 -0.04 3.65 3.77 1bsmB1 LYS 85 H 0.03 0.14 0.23 -0.55 8.42 8.27 1bsmB1 LYS 85 HA -0.07 0.33 0.52 -0.75 4.32 4.34 1bsmB1 LYS 85 HB2 0.23 0.04 0.18 -0.04 1.87 2.28 1bsmB1 LYS 85 HB3 0.10 -0.14 0.18 -0.04 1.79 1.90 1bsmB1 LYS 85 HG2 0.15 -0.07 0.04 -0.04 1.46 1.54 1bsmB1 LYS 85 HG3 0.05 -0.02 -0.17 -0.04 1.46 1.28 1bsmB1 LYS 85 HD2 -0.07 0.20 0.12 -0.04 1.69 1.91 1bsmB1 LYS 85 HD3 -0.14 -0.01 0.09 -0.04 1.68 1.57 1bsmB1 LYS 85 HE2 0.08 -0.07 0.02 -0.04 2.99 2.98 1bsmB1 LYS 85 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 1bsmB1 GLY 86 H 0.02 0.03 -0.04 -0.55 8.43 7.90 1bsmB1 GLY 86 HA2 0.01 0.17 0.54 -0.51 4.01 4.22 1bsmB1 GLY 86 HA3 0.02 -0.07 0.35 -0.51 4.01 3.80 1bsmB1 SER 87 H -0.01 0.70 -0.33 -0.55 8.46 8.28 1bsmB1 SER 87 HA 0.01 0.03 0.56 -0.75 4.49 4.33 1bsmB1 SER 87 HB2 -0.00 0.17 0.01 -0.04 3.95 4.08 1bsmB1 SER 87 HB3 0.01 -0.07 0.04 -0.04 3.93 3.87 1bsmB1 ALA 88 H -0.00 0.36 -0.08 -0.55 8.40 8.13 1bsmB1 ALA 88 HA 0.02 0.15 0.86 -0.75 4.34 4.61 1bsmB1 ALA 88 HB3 0.01 -0.01 -0.01 -0.04 1.41 1.37 1bsmB1 PRO 89 HA 0.02 0.03 0.46 -0.51 4.44 4.44 1bsmB1 PRO 89 HB2 0.06 0.00 0.02 -0.04 2.28 2.32 1bsmB1 PRO 89 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 1bsmB1 PRO 89 HG2 0.03 -0.01 0.06 -0.04 2.03 2.07 1bsmB1 PRO 89 HG3 0.01 0.07 0.07 -0.04 2.03 2.14 1bsmB1 PRO 89 HD2 0.08 -0.06 0.18 -0.04 3.68 3.84 1bsmB1 PRO 89 HD3 0.03 0.19 0.22 -0.04 3.65 4.06 1bsmB1 GLU 90 H -0.01 0.07 0.19 -0.55 8.60 8.31 1bsmB1 GLU 90 HA 0.16 0.31 0.64 -0.75 4.29 4.65 1bsmB1 GLU 90 HB2 -0.02 -0.09 0.11 -0.04 2.09 2.05 1bsmB1 GLU 90 HB3 0.03 -0.00 0.17 -0.04 1.99 2.15 1bsmB1 GLU 90 HG2 0.01 -0.04 0.09 -0.04 2.34 2.36 1bsmB1 GLU 90 HG3 0.01 -0.07 0.06 -0.04 2.34 2.30 1bsmB1 ARG 91 H -0.17 0.08 -0.26 -0.55 8.46 7.56 1bsmB1 ARG 91 HA -1.18 0.21 0.72 -0.75 4.34 3.34 1bsmB1 ARG 91 HB2 -0.34 -0.10 -0.11 -0.04 1.90 1.31 1bsmB1 ARG 91 HB3 -0.57 0.08 -0.10 -0.04 1.80 1.18 1bsmB1 ARG 91 HG2 -1.52 -0.01 0.10 -0.04 1.67 0.19 1bsmB1 ARG 91 HG3 -0.41 0.13 -0.10 -0.04 1.67 1.25 1bsmB1 ARG 91 HD2 -0.20 -0.02 -0.05 -0.04 3.22 2.91 1bsmB1 ARG 91 HD3 -0.35 0.00 -0.01 -0.04 3.22 2.82 1bsmB1 PRO 92 HA -0.34 0.05 0.43 -0.51 4.44 4.06 1bsmB1 PRO 92 HB2 -0.52 -0.04 -0.08 -0.04 2.28 1.60 1bsmB1 PRO 92 HB3 -0.39 0.02 -0.07 -0.04 2.02 1.54 1bsmB1 PRO 92 HG2 -1.21 0.04 0.01 -0.04 2.03 0.82 1bsmB1 PRO 92 HG3 -2.72 0.09 -0.01 -0.04 2.03 -0.65 1bsmB1 PRO 92 HD2 -1.77 0.04 0.18 -0.04 3.68 2.09 1bsmB1 PRO 92 HD3 -2.51 0.24 0.18 -0.04 3.65 1.52 1bsmB1 THR 93 H -0.12 0.21 0.22 -0.55 8.28 8.04 1bsmB1 THR 93 HA -0.15 0.19 0.72 -0.75 4.39 4.40 1bsmB1 THR 93 HB -0.14 0.15 -0.19 -0.04 4.32 4.10 1bsmB1 THR 93 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.07 1bsmB1 ASP 94 H -0.05 0.19 0.14 -0.55 8.40 8.13 1bsmB1 ASP 94 HA -0.01 0.12 0.34 -0.75 4.63 4.33 1bsmB1 ASP 94 HB2 0.02 0.12 0.10 -0.04 2.71 2.91 1bsmB1 ASP 94 HB3 0.02 -0.00 0.23 -0.04 2.70 2.90 1bsmB1 GLU 95 H 0.06 0.19 0.20 -0.55 8.60 8.51 1bsmB1 GLU 95 HA 0.09 0.08 0.38 -0.75 4.29 4.09 1bsmB1 GLU 95 HB2 0.23 0.08 0.03 -0.04 2.09 2.40 1bsmB1 GLU 95 HB3 0.08 0.03 0.13 -0.04 1.99 2.19 1bsmB1 GLU 95 HG2 0.11 -0.08 0.16 -0.04 2.34 2.50 1bsmB1 GLU 95 HG3 0.36 0.03 -0.04 -0.04 2.34 2.65 1bsmB1 LEU 96 H 0.10 0.19 -0.06 -0.55 8.37 8.05 1bsmB1 LEU 96 HA -0.42 0.12 0.41 -0.75 4.35 3.70 1bsmB1 LEU 96 HB2 0.11 0.03 0.10 -0.04 1.64 1.83 1bsmB1 LEU 96 HB3 0.00 0.03 0.12 -0.04 1.64 1.76 1bsmB1 LEU 96 HG -0.08 -0.04 -0.29 -0.04 1.64 1.20 1bsmB1 LEU 96 HD13 -0.26 0.01 -0.07 -0.04 0.93 0.58 1bsmB1 LEU 96 HD23 0.24 -0.00 -0.16 -0.04 0.89 0.93 1bsmB1 GLY 97 H -0.08 0.38 -0.48 -0.55 8.43 7.71 1bsmB1 GLY 97 HA2 -0.19 0.04 0.16 -0.51 4.01 3.52 1bsmB1 GLY 97 HA3 -0.15 0.09 -0.14 -0.51 4.01 3.30 1bsmB1 ALA 98 H -0.03 0.47 -0.43 -0.55 8.40 7.86 1bsmB1 ALA 98 HA -0.04 0.02 0.37 -0.75 4.34 3.95 1bsmB1 ALA 98 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 1bsmB1 ALA 99 H -0.00 0.56 -0.17 -0.55 8.40 8.25 1bsmB1 ALA 99 HA 0.00 0.03 0.39 -0.75 4.34 4.01 1bsmB1 ALA 99 HB3 0.10 0.03 0.09 -0.04 1.41 1.58 1bsmB1 ILE 100 H -0.00 0.49 -0.30 -0.55 8.25 7.89 1bsmB1 ILE 100 HA 0.40 0.05 0.34 -0.75 4.18 4.23 1bsmB1 ILE 100 HB -0.01 0.07 0.03 -0.04 1.89 1.95 1bsmB1 ILE 100 HG12 0.15 -0.01 -0.07 -0.04 1.49 1.51 1bsmB1 ILE 100 HG13 -0.03 0.26 -0.03 -0.04 1.21 1.37 1bsmB1 ILE 100 HG23 0.08 -0.02 -0.23 -0.04 0.93 0.71 1bsmB1 ILE 100 HD13 -0.03 -0.02 -0.10 -0.04 0.88 0.69 1bsmB1 ASP 101 H 0.01 0.52 -0.22 -0.55 8.40 8.15 1bsmB1 ASP 101 HA 0.05 -0.10 -0.03 -0.75 4.63 3.79 1bsmB1 ASP 101 HB2 -0.04 0.13 0.10 -0.04 2.71 2.87 1bsmB1 ASP 101 HB3 -0.02 0.04 -0.03 -0.04 2.70 2.64 1bsmB1 GLU 102 H -0.11 0.46 -0.32 -0.55 8.60 8.09 1bsmB1 GLU 102 HA -0.18 0.03 0.46 -0.75 4.29 3.84 1bsmB1 GLU 102 HB2 -0.26 -0.01 0.08 -0.04 2.09 1.86 1bsmB1 GLU 102 HB3 -0.63 0.09 0.17 -0.04 1.99 1.58 1bsmB1 GLU 102 HG2 -1.06 0.03 -0.22 -0.04 2.34 1.04 1bsmB1 GLU 102 HG3 -0.33 -0.05 0.05 -0.04 2.34 1.96 1bsmB1 PHE 103 H -0.10 0.48 -0.07 -0.55 8.34 8.10 1bsmB1 PHE 103 HA -0.16 0.18 0.85 -0.75 4.62 4.74 1bsmB1 PHE 103 HB2 -0.23 0.03 0.15 -0.04 3.15 3.06 1bsmB1 PHE 103 HB3 -0.45 0.07 0.24 -0.04 3.06 2.88 1bsmB1 PHE 103 HD2 0.02 0.06 0.05 -0.04 7.28 7.37 1bsmB1 PHE 103 HE2 0.18 0.01 0.03 -0.04 7.38 7.55 1bsmB1 PHE 103 HZ 0.14 0.14 0.12 -0.04 7.32 7.68 1bsmB1 PHE 104 H 0.13 0.16 -0.23 -0.55 8.34 7.85 1bsmB1 PHE 104 HA 0.08 0.17 0.78 -0.75 4.62 4.89 1bsmB1 PHE 104 HB2 0.06 0.17 0.01 -0.04 3.15 3.35 1bsmB1 PHE 104 HB3 0.05 -0.16 0.01 -0.04 3.06 2.91 1bsmB1 PHE 104 HD2 0.12 0.02 -0.01 -0.04 7.28 7.37 1bsmB1 PHE 104 HE2 0.16 -0.07 -0.09 -0.04 7.38 7.33 1bsmB1 PHE 104 HZ 0.15 -0.10 -0.41 -0.04 7.32 6.92 1bsmB1 GLY 105 H 0.06 0.33 -0.09 -0.55 8.43 8.18 1bsmB1 GLY 105 HA2 0.02 0.10 0.46 -0.51 4.01 4.07 1bsmB1 GLY 105 HA3 0.05 0.06 0.70 -0.51 4.01 4.31 1bsmB1 SER 106 H 0.10 0.38 -0.52 -0.55 8.46 7.87 1bsmB1 SER 106 HA 0.03 0.16 0.50 -0.75 4.49 4.42 1bsmB1 SER 106 HB2 0.00 -0.09 0.17 -0.04 3.95 3.99 1bsmB1 SER 106 HB3 0.00 0.23 -0.17 -0.04 3.93 3.95 1bsmB1 PHE 107 H 0.08 0.21 0.13 -0.55 8.34 8.21 1bsmB1 PHE 107 HA -0.21 0.14 0.46 -0.75 4.62 4.25 1bsmB1 PHE 107 HB2 -0.25 0.07 0.12 -0.04 3.15 3.05 1bsmB1 PHE 107 HB3 -0.21 -0.03 0.14 -0.04 3.06 2.92 1bsmB1 PHE 107 HD2 -0.36 -0.03 0.01 -0.04 7.28 6.86 1bsmB1 PHE 107 HE2 -0.57 0.05 0.01 -0.04 7.38 6.83 1bsmB1 PHE 107 HZ -0.05 0.13 0.04 -0.04 7.32 7.40 1bsmB1 ASP 108 H -0.07 0.10 -0.02 -0.55 8.40 7.85 1bsmB1 ASP 108 HA -0.45 0.14 0.44 -0.75 4.63 4.00 1bsmB1 ASP 108 HB2 -0.09 -0.02 0.06 -0.04 2.71 2.62 1bsmB1 ASP 108 HB3 -0.13 0.06 -0.02 -0.04 2.70 2.56 1bsmB1 ASN 109 H -0.07 0.05 -0.32 -0.55 8.53 7.64 1bsmB1 ASN 109 HA -0.04 0.05 0.44 -0.75 4.76 4.46 1bsmB1 ASN 109 HB2 0.05 -0.04 0.11 -0.04 2.88 2.96 1bsmB1 ASN 109 HB3 0.09 0.13 0.09 -0.04 2.79 3.06 1bsmB1 ASN 109 HD21 0.02 -0.04 0.02 -0.04 7.03 6.99 1bsmB1 ASN 109 HD22 0.05 0.26 0.16 -0.04 7.74 8.16 1bsmB1 MET 110 H -0.15 0.30 -0.35 -0.55 8.47 7.73 1bsmB1 MET 110 HA -0.42 0.07 0.42 -0.75 4.52 3.84 1bsmB1 MET 110 HB2 -0.34 0.09 0.09 -0.04 2.15 1.94 1bsmB1 MET 110 HB3 -0.34 0.12 0.15 -0.04 2.03 1.92 1bsmB1 MET 110 HG2 -1.22 -0.01 -0.02 -0.04 2.63 1.34 1bsmB1 MET 110 HG3 -0.41 -0.02 -0.05 -0.04 2.56 2.04 1bsmB1 MET 110 HE3 0.03 0.02 -0.06 -0.04 2.10 2.05 1bsmB1 LYS 111 H -0.49 0.46 -0.14 -0.55 8.42 7.69 1bsmB1 LYS 111 HA -0.27 0.03 0.38 -0.75 4.32 3.71 1bsmB1 LYS 111 HB2 -0.67 0.07 0.17 -0.04 1.87 1.41 1bsmB1 LYS 111 HB3 -0.88 -0.03 -0.00 -0.04 1.79 0.84 1bsmB1 LYS 111 HG2 -2.58 -0.00 0.02 -0.04 1.46 -1.14 1bsmB1 LYS 111 HG3 -1.50 0.09 0.07 -0.04 1.46 0.08 1bsmB1 LYS 111 HD2 -1.93 0.03 -0.03 -0.04 1.69 -0.28 1bsmB1 LYS 111 HD3 -1.25 -0.09 -0.09 -0.04 1.68 0.21 1bsmB1 LYS 111 HE2 -0.87 -0.02 -0.01 -0.04 2.99 2.05 1bsmB1 LYS 111 HE3 -1.72 0.03 0.00 -0.04 2.99 1.26 1bsmB1 ALA 112 H -0.15 0.53 -0.19 -0.55 8.40 8.04 1bsmB1 ALA 112 HA 0.01 -0.00 0.40 -0.75 4.34 3.99 1bsmB1 ALA 112 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1bsmB1 GLN 113 H 0.04 0.53 -0.14 -0.55 8.47 8.36 1bsmB1 GLN 113 HA 0.08 0.02 0.44 -0.75 4.36 4.14 1bsmB1 GLN 113 HB2 0.14 0.04 0.14 -0.04 2.15 2.43 1bsmB1 GLN 113 HB3 0.13 0.10 0.15 -0.04 2.02 2.36 1bsmB1 GLN 113 HG2 0.16 -0.03 -0.15 -0.04 2.40 2.34 1bsmB1 GLN 113 HG3 0.11 -0.04 0.05 -0.04 2.39 2.47 1bsmB1 GLN 113 HE21 0.26 0.04 0.05 -0.04 6.97 7.28 1bsmB1 GLN 113 HE22 0.27 -0.05 0.02 -0.04 7.69 7.88 1bsmB1 PHE 114 H 0.25 0.58 -0.14 -0.55 8.34 8.48 1bsmB1 PHE 114 HA 0.08 0.00 0.37 -0.75 4.62 4.32 1bsmB1 PHE 114 HB2 0.16 0.09 0.07 -0.04 3.15 3.43 1bsmB1 PHE 114 HB3 0.47 0.07 0.10 -0.04 3.06 3.66 1bsmB1 PHE 114 HD2 0.15 0.02 -0.27 -0.04 7.28 7.14 1bsmB1 PHE 114 HE2 -0.33 -0.01 -0.16 -0.04 7.38 6.83 1bsmB1 PHE 114 HZ -0.18 0.00 -0.26 -0.04 7.32 6.84 1bsmB1 THR 115 H 0.36 0.70 -0.13 -0.55 8.28 8.65 1bsmB1 THR 115 HA 0.25 0.01 0.38 -0.75 4.39 4.29 1bsmB1 THR 115 HB 0.17 -0.09 -0.02 -0.04 4.32 4.35 1bsmB1 THR 115 HG23 0.56 0.09 0.00 -0.04 1.22 1.84 1bsmB1 ALA 116 H 0.09 0.55 -0.15 -0.55 8.40 8.33 1bsmB1 ALA 116 HA 0.02 -0.03 0.38 -0.75 4.34 3.96 1bsmB1 ALA 116 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 1bsmB1 ALA 117 H -0.01 0.47 -0.29 -0.55 8.40 8.02 1bsmB1 ALA 117 HA -0.03 0.01 0.37 -0.75 4.34 3.93 1bsmB1 ALA 117 HB3 -0.12 0.03 0.04 -0.04 1.41 1.31 1bsmB1 ALA 118 H -0.13 0.38 -0.29 -0.55 8.40 7.80 1bsmB1 ALA 118 HA -0.22 0.03 0.36 -0.75 4.34 3.76 1bsmB1 ALA 118 HB3 -0.24 0.00 0.08 -0.04 1.41 1.21 1bsmB1 THR 119 H -0.06 0.54 -0.05 -0.55 8.28 8.16 1bsmB1 THR 119 HA -0.11 0.12 0.60 -0.75 4.39 4.25 1bsmB1 THR 119 HB -0.06 -0.10 0.07 -0.04 4.32 4.20 1bsmB1 THR 119 HG23 -0.07 0.00 -0.11 -0.04 1.22 1.00 1bsmB1 GLY 120 H -0.05 0.34 -0.33 -0.55 8.43 7.85 1bsmB1 GLY 120 HA2 -0.03 0.06 0.56 -0.51 4.01 4.09 1bsmB1 GLY 120 HA3 -0.02 0.02 0.29 -0.51 4.01 3.78 1bsmB1 ILE 121 H -0.06 0.20 -0.37 -0.55 8.25 7.48 1bsmB1 ILE 121 HA -0.04 -0.04 0.20 -0.75 4.18 3.54 1bsmB1 ILE 121 HB -0.08 0.03 -0.05 -0.04 1.89 1.75 1bsmB1 ILE 121 HG12 0.02 -0.02 -0.05 -0.04 1.49 1.40 1bsmB1 ILE 121 HG13 -0.06 0.13 -0.00 -0.04 1.21 1.23 1bsmB1 ILE 121 HG23 -0.06 -0.05 -0.44 -0.04 0.93 0.35 1bsmB1 ILE 121 HD13 -0.05 -0.02 -0.21 -0.04 0.88 0.57 1bsmB1 GLN 122 H -0.15 0.12 0.06 -0.55 8.47 7.96 1bsmB1 GLN 122 HA -0.10 0.11 0.79 -0.75 4.36 4.40 1bsmB1 GLN 122 HB2 -0.19 -0.04 0.23 -0.04 2.15 2.12 1bsmB1 GLN 122 HB3 -0.12 -0.06 0.13 -0.04 2.02 1.93 1bsmB1 GLN 122 HG2 -0.07 0.01 0.02 -0.04 2.40 2.32 1bsmB1 GLN 122 HG3 -0.07 0.20 0.01 -0.04 2.39 2.48 1bsmB1 GLN 122 HE21 -0.04 -0.05 0.02 -0.04 6.97 6.86 1bsmB1 GLN 122 HE22 -0.04 0.02 0.02 -0.04 7.69 7.64 1bsmB1 GLY 123 H -0.14 0.34 -0.01 -0.55 8.43 8.08 1bsmB1 GLY 123 HA2 -0.19 -0.04 0.27 -0.51 4.01 3.54 1bsmB1 GLY 123 HA3 -0.23 0.15 0.84 -0.51 4.01 4.26 1bsmB1 SER 124 H -0.42 0.05 0.17 -0.55 8.46 7.71 1bsmB1 SER 124 HA -0.58 0.15 0.56 -0.75 4.49 3.87 1bsmB1 SER 124 HB2 -1.17 -0.05 0.14 -0.04 3.95 2.83 1bsmB1 SER 124 HB3 -2.96 0.02 0.12 -0.04 3.93 1.06 1bsmB1 GLY 125 H -0.36 0.15 0.05 -0.55 8.43 7.72 1bsmB1 GLY 125 HA2 0.33 0.08 0.14 -0.51 4.01 4.05 1bsmB1 GLY 125 HA3 0.10 0.32 0.43 -0.51 4.01 4.35 1bsmB1 TRP 126 H 0.36 0.52 0.18 -0.55 7.97 8.48 1bsmB1 TRP 126 HA -0.14 0.17 1.01 -0.75 4.62 4.90 1bsmB1 TRP 126 HB2 -0.22 -0.07 -0.09 -0.04 3.23 2.81 1bsmB1 TRP 126 HB3 -0.33 0.07 -0.06 -0.04 3.23 2.87 1bsmB1 TRP 126 HD1 0.34 0.11 -0.35 -0.04 7.22 7.28 1bsmB1 TRP 126 HE1 0.45 -0.03 -0.10 -0.04 10.20 10.48 1bsmB1 TRP 126 HE3 -0.30 0.01 -0.38 -0.04 7.59 6.87 1bsmB1 TRP 126 HZ2 -0.83 -0.02 -0.08 -0.04 7.44 6.47 1bsmB1 TRP 126 HZ3 -0.65 0.08 -0.22 -0.04 7.13 6.30 1bsmB1 TRP 126 HH2 -1.42 0.01 -0.25 -0.04 7.19 5.49 1bsmB1 ALA 127 H -0.23 0.48 0.35 -0.55 8.40 8.45 1bsmB1 ALA 127 HA -0.41 0.25 0.90 -0.75 4.34 4.32 1bsmB1 ALA 127 HB3 -0.89 -0.01 0.08 -0.04 1.41 0.55 1bsmB1 SER 128 H -0.39 0.63 0.33 -0.55 8.46 8.48 1bsmB1 SER 128 HA 0.08 0.28 0.96 -0.75 4.49 5.06 1bsmB1 SER 128 HB2 -0.15 0.03 -0.06 -0.04 3.95 3.73 1bsmB1 SER 128 HB3 -0.66 -0.03 -0.28 -0.04 3.93 2.92 1bsmB1 LEU 129 H 0.34 0.78 0.37 -0.55 8.37 9.32 1bsmB1 LEU 129 HA 0.30 0.24 0.88 -0.75 4.35 5.01 1bsmB1 LEU 129 HB2 0.41 0.00 0.10 -0.04 1.64 2.12 1bsmB1 LEU 129 HB3 0.29 -0.16 0.25 -0.04 1.64 1.98 1bsmB1 LEU 129 HG 0.30 0.05 -0.10 -0.04 1.64 1.85 1bsmB1 LEU 129 HD13 0.20 0.03 -0.10 -0.04 0.93 1.03 1bsmB1 LEU 129 HD23 0.28 -0.02 -0.09 -0.04 0.89 1.03 1bsmB1 VAL 130 H 0.22 0.71 0.29 -0.55 8.24 8.91 1bsmB1 VAL 130 HA 0.24 0.21 1.05 -0.75 4.13 4.86 1bsmB1 VAL 130 HB 0.17 0.01 -0.20 -0.04 2.12 2.05 1bsmB1 VAL 130 HG13 0.18 -0.01 -0.47 -0.04 0.97 0.62 1bsmB1 VAL 130 HG23 0.10 0.00 -0.31 -0.04 0.95 0.71 1bsmB1 TRP 131 H 0.35 0.65 0.25 -0.55 7.97 8.67 1bsmB1 TRP 131 HA 0.11 0.19 0.88 -0.75 4.62 5.06 1bsmB1 TRP 131 HB2 0.23 -0.01 -0.02 -0.04 3.23 3.39 1bsmB1 TRP 131 HB3 0.11 0.01 0.15 -0.04 3.23 3.47 1bsmB1 TRP 131 HD1 0.04 0.02 -0.20 -0.04 7.22 7.04 1bsmB1 TRP 131 HE1 0.01 0.05 -0.12 -0.04 10.20 10.10 1bsmB1 TRP 131 HE3 0.32 -0.02 -0.23 -0.04 7.59 7.62 1bsmB1 TRP 131 HZ2 0.04 0.06 -0.05 -0.04 7.44 7.45 1bsmB1 TRP 131 HZ3 0.41 -0.06 -0.22 -0.04 7.13 7.22 1bsmB1 TRP 131 HH2 0.19 0.09 -0.20 -0.04 7.19 7.23 1bsmB1 ASP 132 H -0.60 0.85 0.27 -0.55 8.40 8.38 1bsmB1 ASP 132 HA -0.22 0.16 0.70 -0.75 4.63 4.52 1bsmB1 ASP 132 HB2 -0.21 0.04 -0.01 -0.04 2.71 2.49 1bsmB1 ASP 132 HB3 -0.46 0.11 0.12 -0.04 2.70 2.43 1bsmB1 PRO 133 HA -0.14 0.12 0.42 -0.51 4.44 4.34 1bsmB1 PRO 133 HB2 -0.00 -0.02 -0.03 -0.04 2.28 2.18 1bsmB1 PRO 133 HB3 0.11 0.06 0.07 -0.04 2.02 2.23 1bsmB1 PRO 133 HG2 0.05 0.20 0.13 -0.04 2.03 2.36 1bsmB1 PRO 133 HG3 0.18 0.06 0.05 -0.04 2.03 2.28 1bsmB1 PRO 133 HD2 -0.09 -0.01 0.13 -0.04 3.68 3.67 1bsmB1 PRO 133 HD3 -0.09 0.39 0.36 -0.04 3.65 4.26 1bsmB1 LEU 134 H -0.15 0.08 -0.16 -0.55 8.37 7.59 1bsmB1 LEU 134 HA -0.06 0.16 0.57 -0.75 4.35 4.27 1bsmB1 LEU 134 HB2 -0.06 0.02 0.06 -0.04 1.64 1.62 1bsmB1 LEU 134 HB3 -0.10 -0.08 0.06 -0.04 1.64 1.48 1bsmB1 LEU 134 HG -0.06 0.02 -0.18 -0.04 1.64 1.39 1bsmB1 LEU 134 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1bsmB1 LEU 134 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 1bsmB1 GLY 135 H -0.22 0.01 -0.12 -0.55 8.43 7.56 1bsmB1 GLY 135 HA2 -0.12 0.14 0.50 -0.51 4.01 4.02 1bsmB1 GLY 135 HA3 -0.20 -0.03 0.22 -0.51 4.01 3.50 1bsmB1 LYS 136 H -0.38 0.03 -0.65 -0.55 8.42 6.86 1bsmB1 LYS 136 HA -0.76 0.07 0.29 -0.75 4.32 3.16 1bsmB1 LYS 136 HB2 -0.01 0.09 -0.10 -0.04 1.87 1.81 1bsmB1 LYS 136 HB3 0.19 -0.06 0.15 -0.04 1.79 2.02 1bsmB1 LYS 136 HG2 0.14 0.04 0.02 -0.04 1.46 1.61 1bsmB1 LYS 136 HG3 -0.02 0.11 -0.22 -0.04 1.46 1.29 1bsmB1 LYS 136 HD2 0.08 -0.04 -0.04 -0.04 1.69 1.65 1bsmB1 LYS 136 HD3 0.18 -0.05 0.00 -0.04 1.68 1.78 1bsmB1 LYS 136 HE2 0.14 0.03 0.02 -0.04 2.99 3.14 1bsmB1 LYS 136 HE3 0.06 0.03 0.01 -0.04 2.99 3.05 1bsmB1 ARG 137 H -1.22 0.32 0.10 -0.55 8.46 7.10 1bsmB1 ARG 137 HA -1.06 0.13 0.63 -0.75 4.34 3.29 1bsmB1 ARG 137 HB2 -1.52 0.01 0.03 -0.04 1.90 0.38 1bsmB1 ARG 137 HB3 -0.87 0.20 -0.24 -0.04 1.80 0.85 1bsmB1 ARG 137 HG2 -0.48 -0.15 -0.42 -0.04 1.67 0.58 1bsmB1 ARG 137 HG3 -0.49 -0.07 -0.32 -0.04 1.67 0.74 1bsmB1 ARG 137 HD2 -0.24 0.09 -0.11 -0.04 3.22 2.92 1bsmB1 ARG 137 HD3 -0.23 -0.09 -0.11 -0.04 3.22 2.75 1bsmB1 ILE 138 H -0.94 0.21 0.14 -0.55 8.25 7.12 1bsmB1 ILE 138 HA 0.14 0.35 1.08 -0.75 4.18 4.99 1bsmB1 ILE 138 HB 0.46 -0.02 0.08 -0.04 1.89 2.37 1bsmB1 ILE 138 HG12 0.64 0.06 -0.13 -0.04 1.49 2.02 1bsmB1 ILE 138 HG13 0.65 -0.06 -0.13 -0.04 1.21 1.63 1bsmB1 ILE 138 HG23 0.46 0.02 -0.15 -0.04 0.93 1.21 1bsmB1 ILE 138 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.63 1bsmB1 ASN 139 H 0.10 0.45 0.26 -0.55 8.53 8.80 1bsmB1 ASN 139 HA 0.09 0.22 0.88 -0.75 4.76 5.19 1bsmB1 ASN 139 HB2 0.01 -0.05 -0.08 -0.04 2.88 2.73 1bsmB1 ASN 139 HB3 0.04 0.10 0.05 -0.04 2.79 2.94 1bsmB1 ASN 139 HD21 -0.16 -0.02 -0.12 -0.04 7.03 6.69 1bsmB1 ASN 139 HD22 -0.10 -0.02 -0.11 -0.04 7.74 7.47 1bsmB1 THR 140 H 0.22 0.20 0.20 -0.55 8.28 8.35 1bsmB1 THR 140 HA 0.19 0.33 1.11 -0.75 4.39 5.26 1bsmB1 THR 140 HB 0.06 0.03 0.02 -0.04 4.32 4.39 1bsmB1 THR 140 HG23 0.32 -0.01 -0.10 -0.04 1.22 1.38 1bsmB1 LEU 141 H -0.03 0.65 0.38 -0.55 8.37 8.82 1bsmB1 LEU 141 HA 0.03 0.15 0.81 -0.75 4.35 4.59 1bsmB1 LEU 141 HB2 0.09 -0.04 -0.03 -0.04 1.64 1.62 1bsmB1 LEU 141 HB3 0.22 0.14 -0.00 -0.04 1.64 1.96 1bsmB1 LEU 141 HG 0.10 -0.07 -0.43 -0.04 1.64 1.20 1bsmB1 LEU 141 HD13 0.20 -0.01 -0.10 -0.04 0.93 0.98 1bsmB1 LEU 141 HD23 0.05 0.05 0.01 -0.04 0.89 0.95 1bsmB1 GLN 142 H 0.03 0.23 0.09 -0.55 8.47 8.27 1bsmB1 GLN 142 HA -0.07 0.31 1.06 -0.75 4.36 4.89 1bsmB1 GLN 142 HB2 -0.00 -0.07 0.01 -0.04 2.15 2.05 1bsmB1 GLN 142 HB3 0.07 -0.06 0.20 -0.04 2.02 2.18 1bsmB1 GLN 142 HG2 0.17 0.07 -0.14 -0.04 2.40 2.47 1bsmB1 GLN 142 HG3 -0.00 0.17 0.02 -0.04 2.39 2.55 1bsmB1 GLN 142 HE21 0.02 -0.08 -0.14 -0.04 6.97 6.73 1bsmB1 GLN 142 HE22 -0.01 0.42 0.14 -0.04 7.69 8.19 1bsmB1 PHE 143 H 0.03 0.29 0.04 -0.55 8.34 8.14 1bsmB1 PHE 143 HA -0.07 0.31 0.54 -0.75 4.62 4.64 1bsmB1 PHE 143 HB2 0.29 -0.19 -0.06 -0.04 3.15 3.16 1bsmB1 PHE 143 HB3 0.11 0.03 -0.27 -0.04 3.06 2.89 1bsmB1 PHE 143 HD2 -0.23 0.02 -0.26 -0.04 7.28 6.77 1bsmB1 PHE 143 HE2 -0.17 -0.02 -0.17 -0.04 7.38 6.98 1bsmB1 PHE 143 HZ -0.07 -0.02 -0.20 -0.04 7.32 6.99 1bsmB1 TYR 144 H 0.13 0.51 0.11 -0.55 8.29 8.49 1bsmB1 TYR 144 HA 0.06 0.30 0.79 -0.75 4.56 4.95 1bsmB1 TYR 144 HB2 0.05 -0.18 0.01 -0.04 3.06 2.90 1bsmB1 TYR 144 HB3 0.01 -0.00 0.00 -0.04 2.98 2.95 1bsmB1 TYR 144 HD2 0.03 0.04 -0.27 -0.04 7.15 6.90 1bsmB1 TYR 144 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 1bsmB1 ASP 145 H 0.05 0.76 -0.10 -0.55 8.40 8.56 1bsmB1 ASP 145 HA 0.03 -0.05 0.15 -0.75 4.63 4.01 1bsmB1 ASP 145 HB2 0.28 0.05 0.07 -0.04 2.71 3.07 1bsmB1 ASP 145 HB3 0.52 -0.01 0.14 -0.04 2.70 3.31 1bsmB1 HIS 146 H 0.39 -0.11 0.26 -0.55 8.41 8.40 1bsmB1 HIS 146 HA 0.24 0.23 0.79 -0.75 4.63 5.13 1bsmB1 HIS 146 HB2 -0.06 -0.01 0.06 -0.04 3.26 3.21 1bsmB1 HIS 146 HB3 -0.25 0.01 -0.30 -0.04 3.20 2.62 1bsmB1 HIS 146 HD2 -1.05 0.04 -0.05 -0.04 6.97 5.87 1bsmB1 HIS 146 HE1 -0.52 -0.04 -0.07 -0.04 7.75 7.08 1bsmB1 GLN 147 H 0.21 -0.12 0.19 -0.55 8.47 8.20 1bsmB1 GLN 147 HA -0.17 0.28 0.80 -0.75 4.36 4.52 1bsmB1 GLN 147 HB2 -0.02 0.03 0.07 -0.04 2.15 2.19 1bsmB1 GLN 147 HB3 0.05 0.10 -0.20 -0.04 2.02 1.93 1bsmB1 GLN 147 HG2 0.08 0.03 -0.18 -0.04 2.40 2.29 1bsmB1 GLN 147 HG3 0.13 -0.05 -0.13 -0.04 2.39 2.30 1bsmB1 GLN 147 HE21 0.26 -0.02 0.00 -0.04 6.97 7.17 1bsmB1 GLN 147 HE22 0.15 0.03 -0.03 -0.04 7.69 7.79 1bsmB1 ASN 148 H 0.03 0.39 0.01 -0.55 8.53 8.42 1bsmB1 ASN 148 HA -0.08 0.22 1.06 -0.75 4.76 5.21 1bsmB1 ASN 148 HB2 0.16 0.03 0.06 -0.04 2.88 3.09 1bsmB1 ASN 148 HB3 0.04 -0.00 0.08 -0.04 2.79 2.86 1bsmB1 ASN 148 HD21 0.11 -0.01 -0.07 -0.04 7.03 7.02 1bsmB1 ASN 148 HD22 0.16 0.01 -0.11 -0.04 7.74 7.77 1bsmB1 ASN 149 H -0.16 0.11 0.16 -0.55 8.53 8.09 1bsmB1 ASN 149 HA -0.23 -0.00 0.31 -0.75 4.76 4.09 1bsmB1 ASN 149 HB2 -1.28 -0.15 -0.24 -0.04 2.88 1.17 1bsmB1 ASN 149 HB3 -0.43 0.30 0.37 -0.04 2.79 2.99 1bsmB1 ASN 149 HD21 -0.13 -0.09 0.06 -0.04 7.03 6.83 1bsmB1 ASN 149 HD22 -0.30 0.59 0.21 -0.04 7.74 8.20 1bsmB1 LEU 150 H -0.15 0.16 -0.03 -0.55 8.37 7.81 1bsmB1 LEU 150 HA -0.04 0.14 0.54 -0.75 4.35 4.23 1bsmB1 LEU 150 HB2 -0.10 0.05 -0.07 -0.04 1.64 1.47 1bsmB1 LEU 150 HB3 -0.36 0.08 -0.45 -0.04 1.64 0.87 1bsmB1 LEU 150 HG -0.23 -0.01 -0.35 -0.04 1.64 1.01 1bsmB1 LEU 150 HD13 -0.68 0.01 -0.17 -0.04 0.93 0.05 1bsmB1 LEU 150 HD23 -0.43 -0.02 -0.45 -0.04 0.89 -0.04 1bsmB1 PRO 151 HA -0.05 0.04 0.58 -0.51 4.44 4.50 1bsmB1 PRO 151 HB2 -0.03 0.07 -0.06 -0.04 2.28 2.21 1bsmB1 PRO 151 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 1bsmB1 PRO 151 HG2 -0.03 0.04 0.00 -0.04 2.03 2.00 1bsmB1 PRO 151 HG3 -0.03 0.03 -0.03 -0.04 2.03 1.95 1bsmB1 PRO 151 HD2 0.00 0.10 0.11 -0.04 3.68 3.85 1bsmB1 PRO 151 HD3 -0.01 0.15 0.09 -0.04 3.65 3.84 1bsmB1 ALA 152 H -0.04 0.07 0.17 -0.55 8.40 8.05 1bsmB1 ALA 152 HA -0.05 0.08 0.46 -0.75 4.34 4.08 1bsmB1 ALA 152 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 1bsmB1 GLY 153 H -0.02 0.15 0.14 -0.55 8.43 8.16 1bsmB1 GLY 153 HA2 0.01 0.03 0.30 -0.51 4.01 3.84 1bsmB1 GLY 153 HA3 0.00 0.09 0.50 -0.51 4.01 4.09 1bsmB1 SER 154 H -0.01 0.25 -0.30 -0.55 8.46 7.85 1bsmB1 SER 154 HA 0.04 0.11 0.49 -0.75 4.49 4.38 1bsmB1 SER 154 HB2 0.03 -0.02 0.01 -0.04 3.95 3.92 1bsmB1 SER 154 HB3 0.10 -0.06 -0.13 -0.04 3.93 3.79 1bsmB1 ILE 155 H 0.16 0.47 0.28 -0.55 8.25 8.62 1bsmB1 ILE 155 HA 0.11 0.22 0.89 -0.75 4.18 4.64 1bsmB1 ILE 155 HB 0.32 -0.12 0.20 -0.04 1.89 2.25 1bsmB1 ILE 155 HG12 0.21 0.15 0.07 -0.04 1.49 1.87 1bsmB1 ILE 155 HG13 0.22 0.00 0.04 -0.04 1.21 1.43 1bsmB1 ILE 155 HG23 0.12 0.02 -0.09 -0.04 0.93 0.94 1bsmB1 ILE 155 HD13 0.08 0.01 -0.19 -0.04 0.88 0.74 1bsmB1 PRO 156 HA 0.15 0.02 0.42 -0.51 4.44 4.52 1bsmB1 PRO 156 HB2 0.05 0.02 -0.15 -0.04 2.28 2.16 1bsmB1 PRO 156 HB3 0.08 -0.00 -0.06 -0.04 2.02 2.00 1bsmB1 PRO 156 HG2 0.04 0.04 0.06 -0.04 2.03 2.13 1bsmB1 PRO 156 HG3 -0.00 0.02 -0.02 -0.04 2.03 1.99 1bsmB1 PRO 156 HD2 0.06 0.11 0.23 -0.04 3.68 4.04 1bsmB1 PRO 156 HD3 0.07 0.20 0.03 -0.04 3.65 3.91 1bsmB1 LEU 157 H 0.18 0.57 0.39 -0.55 8.37 8.97 1bsmB1 LEU 157 HA 0.16 0.16 0.84 -0.75 4.35 4.75 1bsmB1 LEU 157 HB2 0.24 0.01 0.02 -0.04 1.64 1.87 1bsmB1 LEU 157 HB3 0.23 -0.04 -0.00 -0.04 1.64 1.78 1bsmB1 LEU 157 HG 0.31 0.03 -0.16 -0.04 1.64 1.78 1bsmB1 LEU 157 HD13 0.38 -0.02 -0.24 -0.04 0.93 1.01 1bsmB1 LEU 157 HD23 0.28 0.01 -0.36 -0.04 0.89 0.78 1bsmB1 LEU 158 H 0.20 0.35 0.28 -0.55 8.37 8.66 1bsmB1 LEU 158 HA 0.12 0.19 0.77 -0.75 4.35 4.69 1bsmB1 LEU 158 HB2 0.08 0.04 -0.16 -0.04 1.64 1.55 1bsmB1 LEU 158 HB3 0.21 -0.10 0.09 -0.04 1.64 1.79 1bsmB1 LEU 158 HG 0.24 -0.01 -0.32 -0.04 1.64 1.51 1bsmB1 LEU 158 HD13 -0.15 0.01 0.02 -0.04 0.93 0.76 1bsmB1 LEU 158 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.56 1bsmB1 GLN 159 H 0.26 0.29 0.10 -0.55 8.47 8.59 1bsmB1 GLN 159 HA 0.23 0.29 1.18 -0.75 4.36 5.31 1bsmB1 GLN 159 HB2 0.19 0.02 -0.03 -0.04 2.15 2.28 1bsmB1 GLN 159 HB3 0.26 -0.00 -0.06 -0.04 2.02 2.17 1bsmB1 GLN 159 HG2 -0.04 0.02 -0.14 -0.04 2.40 2.20 1bsmB1 GLN 159 HG3 0.04 -0.06 -0.35 -0.04 2.39 1.99 1bsmB1 GLN 159 HE21 -0.22 -0.01 -0.13 -0.04 6.97 6.57 1bsmB1 GLN 159 HE22 -0.07 0.01 -0.14 -0.04 7.69 7.45 1bsmB1 LEU 160 H 0.05 0.65 0.32 -0.55 8.37 8.84 1bsmB1 LEU 160 HA -0.34 0.17 0.92 -0.75 4.35 4.35 1bsmB1 LEU 160 HB2 -1.75 0.04 -0.11 -0.04 1.64 -0.22 1bsmB1 LEU 160 HB3 -0.52 -0.04 0.13 -0.04 1.64 1.17 1bsmB1 LEU 160 HG -0.68 -0.00 -0.40 -0.04 1.64 0.52 1bsmB1 LEU 160 HD13 -1.73 -0.02 -0.03 -0.04 0.93 -0.89 1bsmB1 LEU 160 HD23 -0.95 -0.01 -0.08 -0.04 0.89 -0.20 1bsmB1 ASP 161 H -1.07 0.20 0.11 -0.55 8.40 7.09 1bsmB1 ASP 161 HA -2.29 0.08 0.61 -0.75 4.63 2.26 1bsmB1 ASP 161 HB2 -2.18 0.05 0.09 -0.04 2.71 0.63 1bsmB1 ASP 161 HB3 -0.88 0.03 0.18 -0.04 2.70 1.99 1bsmB1 MET 162 H -0.68 0.61 0.48 -0.55 8.47 8.32 1bsmB1 MET 162 HA -0.01 0.19 0.90 -0.75 4.52 4.85 1bsmB1 MET 162 HB2 -0.19 0.06 -0.10 -0.04 2.15 1.88 1bsmB1 MET 162 HB3 -0.10 0.01 0.15 -0.04 2.03 2.05 1bsmB1 MET 162 HG2 -0.31 -0.01 -0.18 -0.04 2.63 2.09 1bsmB1 MET 162 HG3 -0.21 0.23 0.03 -0.04 2.56 2.57 1bsmB1 MET 162 HE3 -0.27 0.01 -0.08 -0.04 2.10 1.72 1bsmB1 TRP 163 H -0.18 0.06 -0.04 -0.55 7.97 7.26 1bsmB1 TRP 163 HA -0.28 0.04 0.64 -0.75 4.62 4.26 1bsmB1 TRP 163 HB2 -0.84 0.02 0.09 -0.04 3.23 2.46 1bsmB1 TRP 163 HB3 -0.85 -0.12 0.04 -0.04 3.23 2.25 1bsmB1 TRP 163 HD1 -0.59 0.16 0.09 -0.04 7.22 6.84 1bsmB1 TRP 163 HE1 -0.06 0.56 -0.16 -0.04 10.20 10.50 1bsmB1 TRP 163 HE3 0.08 -0.07 0.02 -0.04 7.59 7.58 1bsmB1 TRP 163 HZ2 -0.31 -0.09 -0.15 -0.04 7.44 6.84 1bsmB1 TRP 163 HZ3 0.31 0.02 -0.01 -0.04 7.13 7.41 1bsmB1 TRP 163 HH2 0.52 0.02 -0.03 -0.04 7.19 7.65 1bsmB1 GLU 164 H -0.23 0.16 0.17 -0.55 8.60 8.15 1bsmB1 GLU 164 HA -1.17 0.18 0.33 -0.75 4.29 2.88 1bsmB1 GLU 164 HB2 -0.27 -0.03 0.10 -0.04 2.09 1.85 1bsmB1 GLU 164 HB3 -0.43 -0.01 0.06 -0.04 1.99 1.58 1bsmB1 GLU 164 HG2 -0.05 0.10 0.04 -0.04 2.34 2.40 1bsmB1 GLU 164 HG3 -0.16 0.01 0.11 -0.04 2.34 2.25 1bsmB1 HIS 165 H -0.38 0.10 -0.27 -0.55 8.41 7.31 1bsmB1 HIS 165 HA -0.19 0.04 0.36 -0.75 4.63 4.09 1bsmB1 HIS 165 HB2 -0.35 0.03 0.04 -0.04 3.26 2.95 1bsmB1 HIS 165 HB3 -0.14 0.00 0.05 -0.04 3.20 3.07 1bsmB1 HIS 165 HD2 -0.92 0.07 -0.46 -0.04 6.97 5.62 1bsmB1 HIS 165 HE1 -0.44 0.04 -0.03 -0.04 7.75 7.27 1bsmB1 ALA 166 H -0.48 0.44 -0.49 -0.55 8.40 7.32 1bsmB1 ALA 166 HA -0.20 0.06 0.47 -0.75 4.34 3.92 1bsmB1 ALA 166 HB3 -0.12 0.05 0.02 -0.04 1.41 1.32 1bsmB1 PHE 167 H -0.57 0.22 -0.25 -0.55 8.34 7.19 1bsmB1 PHE 167 HA -0.16 0.13 0.82 -0.75 4.62 4.66 1bsmB1 PHE 167 HB2 -0.41 -0.07 0.02 -0.04 3.15 2.65 1bsmB1 PHE 167 HB3 -1.95 0.14 -0.28 -0.04 3.06 0.93 1bsmB1 PHE 167 HD2 -0.29 -0.00 -0.35 -0.04 7.28 6.60 1bsmB1 PHE 167 HE2 -0.04 0.17 -0.26 -0.04 7.38 7.20 1bsmB1 PHE 167 HZ -0.01 0.01 -0.06 -0.04 7.32 7.22 1bsmB1 TYR 168 H -0.52 0.62 0.23 -0.55 8.29 8.06 1bsmB1 TYR 168 HA -0.06 0.17 0.39 -0.75 4.56 4.30 1bsmB1 TYR 168 HB2 -0.47 0.21 0.15 -0.04 3.06 2.91 1bsmB1 TYR 168 HB3 -0.17 -0.04 -0.01 -0.04 2.98 2.73 1bsmB1 TYR 168 HD2 -0.16 0.04 -0.10 -0.04 7.15 6.89 1bsmB1 TYR 168 HE2 0.01 0.03 -0.11 -0.04 6.85 6.74 1bsmB1 LEU 169 H 0.03 0.14 -0.16 -0.55 8.37 7.83 1bsmB1 LEU 169 HA 0.04 0.09 0.35 -0.75 4.35 4.08 1bsmB1 LEU 169 HB2 0.03 -0.03 -0.00 -0.04 1.64 1.60 1bsmB1 LEU 169 HB3 0.02 0.01 -0.01 -0.04 1.64 1.62 1bsmB1 LEU 169 HG 0.05 -0.02 0.01 -0.04 1.64 1.64 1bsmB1 LEU 169 HD13 0.05 0.00 -0.06 -0.04 0.93 0.87 1bsmB1 LEU 169 HD23 0.05 0.01 -0.00 -0.04 0.89 0.90 1bsmB1 GLN 170 H 0.00 0.19 -0.37 -0.55 8.47 7.76 1bsmB1 GLN 170 HA -0.13 0.20 0.94 -0.75 4.36 4.61 1bsmB1 GLN 170 HB2 -0.06 -0.18 -0.01 -0.04 2.15 1.87 1bsmB1 GLN 170 HB3 -0.11 0.09 0.11 -0.04 2.02 2.07 1bsmB1 GLN 170 HG2 -0.85 0.07 -0.17 -0.04 2.40 1.42 1bsmB1 GLN 170 HG3 -0.24 -0.04 0.04 -0.04 2.39 2.11 1bsmB1 GLN 170 HE21 0.06 0.19 -0.30 -0.04 6.97 6.88 1bsmB1 GLN 170 HE22 -0.23 -0.02 -0.02 -0.04 7.69 7.37 1bsmB1 TYR 171 H 0.13 0.63 0.19 -0.55 8.29 8.69 1bsmB1 TYR 171 HA 0.01 0.19 0.89 -0.75 4.56 4.90 1bsmB1 TYR 171 HB2 0.13 0.06 -0.06 -0.04 3.06 3.15 1bsmB1 TYR 171 HB3 0.05 0.02 0.06 -0.04 2.98 3.08 1bsmB1 TYR 171 HD2 0.10 -0.02 0.03 -0.04 7.15 7.22 1bsmB1 TYR 171 HE2 0.21 0.05 0.02 -0.04 6.85 7.10 1bsmB1 LYS 172 H -0.15 0.33 -0.03 -0.55 8.42 8.02 1bsmB1 LYS 172 HA -1.18 0.12 0.38 -0.75 4.32 2.89 1bsmB1 LYS 172 HB2 -0.14 0.13 -0.18 -0.04 1.87 1.63 1bsmB1 LYS 172 HB3 -0.30 -0.20 0.24 -0.04 1.79 1.49 1bsmB1 LYS 172 HG2 -0.10 -0.03 -0.03 -0.04 1.46 1.26 1bsmB1 LYS 172 HG3 -0.25 0.01 0.02 -0.04 1.46 1.20 1bsmB1 LYS 172 HD2 -0.15 0.06 -0.31 -0.04 1.69 1.25 1bsmB1 LYS 172 HD3 -0.09 0.02 -0.30 -0.04 1.68 1.27 1bsmB1 LYS 172 HE2 -0.04 -0.07 -0.04 -0.04 2.99 2.79 1bsmB1 LYS 172 HE3 -0.05 -0.03 -0.04 -0.04 2.99 2.84 1bsmB1 ASN 173 H -0.17 0.12 0.20 -0.55 8.53 8.14 1bsmB1 ASN 173 HA 0.21 0.12 0.51 -0.75 4.76 4.85 1bsmB1 ASN 173 HB2 0.10 0.02 0.14 -0.04 2.88 3.10 1bsmB1 ASN 173 HB3 0.13 -0.01 0.11 -0.04 2.79 2.97 1bsmB1 ASN 173 HD21 0.02 0.00 -0.04 -0.04 7.03 6.97 1bsmB1 ASN 173 HD22 0.04 0.00 -0.08 -0.04 7.74 7.66 1bsmB1 VAL 174 H 0.02 0.38 -0.11 -0.55 8.24 7.98 1bsmB1 VAL 174 HA 0.01 0.06 0.57 -0.75 4.13 4.01 1bsmB1 VAL 174 HB 0.10 0.11 0.25 -0.04 2.12 2.54 1bsmB1 VAL 174 HG13 0.03 -0.08 0.03 -0.04 0.97 0.90 1bsmB1 VAL 174 HG23 0.03 0.01 0.08 -0.04 0.95 1.03 1bsmB1 LYS 175 H -0.07 0.47 0.26 -0.55 8.42 8.53 1bsmB1 LYS 175 HA -0.51 0.07 0.28 -0.75 4.32 3.40 1bsmB1 LYS 175 HB2 -0.14 0.01 0.16 -0.04 1.87 1.86 1bsmB1 LYS 175 HB3 -0.29 0.03 0.01 -0.04 1.79 1.50 1bsmB1 LYS 175 HG2 -0.79 -0.05 -0.03 -0.04 1.46 0.56 1bsmB1 LYS 175 HG3 -0.06 0.14 0.08 -0.04 1.46 1.58 1bsmB1 LYS 175 HD2 -0.14 0.06 0.05 -0.04 1.69 1.62 1bsmB1 LYS 175 HD3 0.08 -0.04 0.04 -0.04 1.68 1.72 1bsmB1 LYS 175 HE2 0.00 -0.07 0.11 -0.04 2.99 3.00 1bsmB1 LYS 175 HE3 -0.06 -0.01 0.15 -0.04 2.99 3.02 1bsmB1 GLY 176 H -0.06 0.11 -0.12 -0.55 8.43 7.81 1bsmB1 GLY 176 HA2 -0.05 0.10 0.36 -0.51 4.01 3.91 1bsmB1 GLY 176 HA3 -0.02 0.06 0.26 -0.51 4.01 3.80 1bsmB1 ASP 177 H -0.04 0.20 -0.26 -0.55 8.40 7.75 1bsmB1 ASP 177 HA 0.01 0.05 0.45 -0.75 4.63 4.39 1bsmB1 ASP 177 HB2 0.10 0.17 0.11 -0.04 2.71 3.06 1bsmB1 ASP 177 HB3 0.19 0.03 0.03 -0.04 2.70 2.91 1bsmB1 TYR 178 H -0.27 0.28 -0.25 -0.55 8.29 7.49 1bsmB1 TYR 178 HA -1.21 0.08 0.47 -0.75 4.56 3.16 1bsmB1 TYR 178 HB2 -0.55 -0.04 0.06 -0.04 3.06 2.49 1bsmB1 TYR 178 HB3 -0.55 0.18 0.15 -0.04 2.98 2.72 1bsmB1 TYR 178 HD2 -0.32 0.02 0.01 -0.04 7.15 6.81 1bsmB1 TYR 178 HE2 0.02 0.11 -0.00 -0.04 6.85 6.94 1bsmB1 VAL 179 H -0.23 0.47 -0.06 -0.55 8.24 7.87 1bsmB1 VAL 179 HA -0.49 0.04 0.35 -0.75 4.13 3.29 1bsmB1 VAL 179 HB -0.03 0.05 0.09 -0.04 2.12 2.19 1bsmB1 VAL 179 HG13 0.05 -0.01 -0.08 -0.04 0.97 0.88 1bsmB1 VAL 179 HG23 -0.26 0.06 -0.03 -0.04 0.95 0.68 1bsmB1 LYS 180 H -0.00 0.46 -0.21 -0.55 8.42 8.11 1bsmB1 LYS 180 HA 0.35 0.00 0.40 -0.75 4.32 4.32 1bsmB1 LYS 180 HB2 0.09 0.06 0.13 -0.04 1.87 2.11 1bsmB1 LYS 180 HB3 0.08 0.09 0.15 -0.04 1.79 2.07 1bsmB1 LYS 180 HG2 0.13 0.01 -0.14 -0.04 1.46 1.43 1bsmB1 LYS 180 HG3 0.12 -0.04 0.03 -0.04 1.46 1.54 1bsmB1 LYS 180 HD2 0.07 -0.03 -0.02 -0.04 1.69 1.67 1bsmB1 LYS 180 HD3 0.07 -0.03 -0.02 -0.04 1.68 1.66 1bsmB1 LYS 180 HE2 0.09 0.02 0.03 -0.04 2.99 3.09 1bsmB1 LYS 180 HE3 0.12 0.02 -0.03 -0.04 2.99 3.05 1bsmB1 SER 181 H 0.03 0.53 -0.13 -0.55 8.46 8.34 1bsmB1 SER 181 HA 0.23 -0.01 0.47 -0.75 4.49 4.43 1bsmB1 SER 181 HB2 0.17 0.14 0.22 -0.04 3.95 4.44 1bsmB1 SER 181 HB3 0.49 -0.09 0.13 -0.04 3.93 4.42 1bsmB1 TRP 182 H 0.07 0.51 -0.20 -0.55 7.97 7.81 1bsmB1 TRP 182 HA -0.12 0.00 0.35 -0.75 4.62 4.10 1bsmB1 TRP 182 HB2 -0.47 0.02 0.07 -0.04 3.23 2.80 1bsmB1 TRP 182 HB3 -0.57 0.10 0.13 -0.04 3.23 2.85 1bsmB1 TRP 182 HD1 -0.06 -0.02 -0.01 -0.04 7.22 7.08 1bsmB1 TRP 182 HE1 -0.15 0.07 -0.02 -0.04 10.20 10.05 1bsmB1 TRP 182 HE3 -1.48 0.13 -0.10 -0.04 7.59 6.10 1bsmB1 TRP 182 HZ2 -0.18 0.11 -0.14 -0.04 7.44 7.19 1bsmB1 TRP 182 HZ3 -2.81 -0.04 -0.12 -0.04 7.13 4.12 1bsmB1 TRP 182 HH2 -0.79 -0.06 -0.22 -0.04 7.19 6.08 1bsmB1 TRP 183 H 0.09 0.41 -0.24 -0.55 7.97 7.68 1bsmB1 TRP 183 HA -0.67 0.00 0.41 -0.75 4.62 3.61 1bsmB1 TRP 183 HB2 -0.05 0.16 0.12 -0.04 3.23 3.42 1bsmB1 TRP 183 HB3 -0.05 -0.04 0.04 -0.04 3.23 3.14 1bsmB1 TRP 183 HD1 0.06 0.03 0.02 -0.04 7.22 7.29 1bsmB1 TRP 183 HE1 0.12 -0.06 -0.08 -0.04 10.20 10.13 1bsmB1 TRP 183 HE3 -0.11 0.03 0.05 -0.04 7.59 7.52 1bsmB1 TRP 183 HZ2 0.11 -0.00 -0.02 -0.04 7.44 7.49 1bsmB1 TRP 183 HZ3 0.10 -0.02 -0.06 -0.04 7.13 7.11 1bsmB1 TRP 183 HH2 -0.60 -0.02 -0.10 -0.04 7.19 6.43 1bsmB1 ASN 184 H -0.13 0.35 -0.37 -0.55 8.53 7.84 1bsmB1 ASN 184 HA -0.15 0.04 0.48 -0.75 4.76 4.38 1bsmB1 ASN 184 HB2 -1.09 0.20 0.13 -0.04 2.88 2.08 1bsmB1 ASN 184 HB3 -0.75 -0.09 0.14 -0.04 2.79 2.04 1bsmB1 ASN 184 HD21 0.03 -0.06 0.02 -0.04 7.03 6.98 1bsmB1 ASN 184 HD22 -0.06 0.02 0.06 -0.04 7.74 7.72 1bsmB1 VAL 185 H -0.46 0.45 -0.34 -0.55 8.24 7.34 1bsmB1 VAL 185 HA -0.27 0.29 1.03 -0.75 4.13 4.43 1bsmB1 VAL 185 HB -0.20 -0.09 0.20 -0.04 2.12 1.98 1bsmB1 VAL 185 HG13 -0.12 -0.04 -0.03 -0.04 0.97 0.74 1bsmB1 VAL 185 HG23 -0.22 -0.00 0.01 -0.04 0.95 0.70 1bsmB1 VAL 186 H -0.52 0.31 -0.15 -0.55 8.24 7.33 1bsmB1 VAL 186 HA -0.70 0.20 0.65 -0.75 4.13 3.52 1bsmB1 VAL 186 HB -0.71 0.08 0.16 -0.04 2.12 1.61 1bsmB1 VAL 186 HG13 -1.62 -0.04 -0.18 -0.04 0.97 -0.91 1bsmB1 VAL 186 HG23 -1.68 0.02 0.01 -0.04 0.95 -0.73 1bsmB1 ASN 187 H -0.38 0.88 0.24 -0.55 8.53 8.73 1bsmB1 ASN 187 HA -0.16 0.12 0.66 -0.75 4.76 4.64 1bsmB1 ASN 187 HB2 -0.08 0.09 -0.37 -0.04 2.88 2.48 1bsmB1 ASN 187 HB3 -0.10 0.14 -0.05 -0.04 2.79 2.75 1bsmB1 ASN 187 HD21 0.02 -0.07 -0.02 -0.04 7.03 6.92 1bsmB1 ASN 187 HD22 0.03 0.31 -0.02 -0.04 7.74 8.02 1bsmB1 TRP 188 H -0.06 0.50 -0.01 -0.55 7.97 7.85 1bsmB1 TRP 188 HA -0.02 0.06 0.35 -0.75 4.62 4.25 1bsmB1 TRP 188 HB2 -0.07 0.13 -0.09 -0.04 3.23 3.16 1bsmB1 TRP 188 HB3 -0.07 -0.15 -0.08 -0.04 3.23 2.89 1bsmB1 TRP 188 HD1 -0.10 0.38 -0.20 -0.04 7.22 7.27 1bsmB1 TRP 188 HE1 0.06 0.16 -0.07 -0.04 10.20 10.31 1bsmB1 TRP 188 HE3 0.00 -0.11 -0.04 -0.04 7.59 7.40 1bsmB1 TRP 188 HZ2 0.47 0.03 -0.02 -0.04 7.44 7.88 1bsmB1 TRP 188 HZ3 0.09 -0.02 -0.09 -0.04 7.13 7.07 1bsmB1 TRP 188 HH2 0.30 -0.02 -0.07 -0.04 7.19 7.37 1bsmB1 ASP 189 H 0.08 0.17 -0.32 -0.55 8.40 7.79 1bsmB1 ASP 189 HA 0.10 0.04 0.54 -0.75 4.63 4.56 1bsmB1 ASP 189 HB2 0.04 0.05 0.06 -0.04 2.71 2.83 1bsmB1 ASP 189 HB3 0.05 0.04 -0.01 -0.04 2.70 2.73 1bsmB1 ASP 190 H 0.02 0.30 -0.17 -0.55 8.40 8.01 1bsmB1 ASP 190 HA 0.04 0.03 0.51 -0.75 4.63 4.46 1bsmB1 ASP 190 HB2 0.02 0.02 0.15 -0.04 2.71 2.86 1bsmB1 ASP 190 HB3 -0.02 0.18 0.18 -0.04 2.70 3.00 1bsmB1 VAL 191 H 0.04 0.34 -0.10 -0.55 8.24 7.96 1bsmB1 VAL 191 HA 0.10 0.26 0.49 -0.75 4.13 4.23 1bsmB1 VAL 191 HB 0.34 -0.00 0.06 -0.04 2.12 2.48 1bsmB1 VAL 191 HG13 0.29 -0.01 -0.17 -0.04 0.97 1.04 1bsmB1 VAL 191 HG23 -0.25 0.10 0.01 -0.04 0.95 0.77 1bsmB1 ALA 192 H 0.16 0.42 -0.35 -0.55 8.40 8.08 1bsmB1 ALA 192 HA 0.21 -0.04 0.41 -0.75 4.34 4.17 1bsmB1 ALA 192 HB3 0.12 0.03 0.14 -0.04 1.41 1.66 1bsmB1 LEU 193 H 0.09 0.42 -0.27 -0.55 8.37 8.06 1bsmB1 LEU 193 HA 0.04 -0.02 0.49 -0.75 4.35 4.11 1bsmB1 LEU 193 HB2 0.04 0.00 0.16 -0.04 1.64 1.80 1bsmB1 LEU 193 HB3 0.05 0.22 0.25 -0.04 1.64 2.13 1bsmB1 LEU 193 HG 0.03 0.02 -0.21 -0.04 1.64 1.44 1bsmB1 LEU 193 HD13 0.01 -0.03 0.04 -0.04 0.93 0.91 1bsmB1 LEU 193 HD23 0.03 0.00 0.01 -0.04 0.89 0.90 1bsmB1 ARG 194 H 0.09 0.59 -0.07 -0.55 8.46 8.52 1bsmB1 ARG 194 HA 0.05 0.01 0.39 -0.75 4.34 4.03 1bsmB1 ARG 194 HB2 0.13 0.06 0.19 -0.04 1.90 2.24 1bsmB1 ARG 194 HB3 0.10 0.10 0.14 -0.04 1.80 2.09 1bsmB1 ARG 194 HG2 0.06 -0.12 0.04 -0.04 1.67 1.61 1bsmB1 ARG 194 HG3 0.08 0.36 0.14 -0.04 1.67 2.21 1bsmB1 ARG 194 HD2 0.06 -0.02 -0.07 -0.04 3.22 3.15 1bsmB1 ARG 194 HD3 0.09 0.09 0.01 -0.04 3.22 3.37 1bsmB1 PHE 195 H 0.22 0.42 -0.33 -0.55 8.34 8.10 1bsmB1 PHE 195 HA -0.08 0.04 0.42 -0.75 4.62 4.25 1bsmB1 PHE 195 HB2 0.07 0.07 0.06 -0.04 3.15 3.31 1bsmB1 PHE 195 HB3 0.01 0.07 0.14 -0.04 3.06 3.24 1bsmB1 PHE 195 HD2 -0.05 -0.02 -0.08 -0.04 7.28 7.09 1bsmB1 PHE 195 HE2 -0.16 -0.02 -0.22 -0.04 7.38 6.94 1bsmB1 PHE 195 HZ 0.04 0.03 -0.07 -0.04 7.32 7.27 1bsmB1 SER 196 H 0.01 0.55 -0.11 -0.55 8.46 8.37 1bsmB1 SER 196 HA -0.36 -0.03 0.42 -0.75 4.49 3.77 1bsmB1 SER 196 HB2 -0.04 0.16 0.22 -0.04 3.95 4.25 1bsmB1 SER 196 HB3 -0.09 -0.05 0.03 -0.04 3.93 3.78 1bsmB1 GLU 197 H -0.07 0.54 -0.13 -0.55 8.60 8.40 1bsmB1 GLU 197 HA -0.09 0.04 0.44 -0.75 4.29 3.93 1bsmB1 GLU 197 HB2 -0.02 0.09 0.06 -0.04 2.09 2.18 1bsmB1 GLU 197 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.92 1bsmB1 GLU 197 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.21 1bsmB1 GLU 197 HG3 -0.02 0.13 0.05 -0.04 2.34 2.46 1bsmB1 ALA 198 H -0.17 0.33 -0.38 -0.55 8.40 7.64 1bsmB1 ALA 198 HA -0.04 0.07 0.52 -0.75 4.34 4.14 1bsmB1 ALA 198 HB3 -0.05 0.00 0.08 -0.04 1.41 1.41 1bsmB1 ARG 199 H -0.74 0.68 -0.00 -0.55 8.46 7.84 1bsmB1 ARG 199 HA -1.03 0.02 0.35 -0.75 4.34 2.92 1bsmB1 ARG 199 HB2 -1.53 0.14 0.12 -0.04 1.90 0.59 1bsmB1 ARG 199 HB3 -0.69 0.02 0.01 -0.04 1.80 1.10 1bsmB1 ARG 199 HG2 -0.37 -0.00 0.01 -0.04 1.67 1.26 1bsmB1 ARG 199 HG3 -1.29 -0.02 -0.00 -0.04 1.67 0.32 1bsmB1 ARG 199 HD2 -1.20 -0.02 -0.07 -0.04 3.22 1.90 1bsmB1 ARG 199 HD3 -0.37 -0.03 -0.05 -0.04 3.22 2.73 1bsmB1 VAL 200 H -0.26 0.29 -0.53 -0.55 8.24 7.20 1bsmB1 VAL 200 HA -0.10 0.02 0.40 -0.75 4.13 3.70 1bsmB1 VAL 200 HB -0.13 0.13 0.10 -0.04 2.12 2.18 1bsmB1 VAL 200 HG13 -0.06 0.08 -0.13 -0.04 0.97 0.82 1bsmB1 VAL 200 HG23 -0.05 -0.04 0.08 -0.04 0.95 0.90 1bsmB1 ALA 201 H -0.05 0.36 -0.80 -0.55 8.40 7.36 1bsmB1 ALA 201 HA 0.04 0.02 0.10 -0.75 4.34 3.75 1bsmB1 ALA 201 HB3 0.15 0.05 0.04 -0.04 1.41 1.60