============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 2 1.000 -28.292 5.243 34.617 -99.200 -91.000 PHE 10 1.000 -24.742 11.389 28.853 -99.200 -91.000 PHE 13 1.000 -22.634 11.424 21.709 -99.200 -91.000 TRP 14 1.040 -16.744 16.068 24.842 -99.200 -91.000 TRP6 14 1.020 -18.424 17.455 23.919 -99.200 -91.000 PHE 17 1.000 -20.868 14.786 17.683 -99.200 -91.000 PHE 29 1.000 -14.001 23.169 4.563 -99.200 -91.000 PHE 36 1.000 -2.836 12.611 9.191 -99.200 -91.000 PHE 43 1.000 -9.825 10.944 18.057 -99.200 -91.000 PHE 52 1.000 -9.468 19.586 34.130 -99.200 -91.000 HIS 56 0.900 -17.447 15.462 39.429 -99.200 -91.000 HIS 61 0.900 -12.003 4.017 34.188 -99.200 -91.000 PHE 62 1.000 -14.224 9.887 29.931 -99.200 -91.000 TRP 71 1.040 -8.635 -6.185 36.668 -99.200 -91.000 TRP6 71 1.020 -7.301 -7.565 35.293 -99.200 -91.000 PHE 76 1.000 -12.982 0.134 37.208 -99.200 -91.000 TYR 84 0.840 -16.417 2.440 34.923 -99.200 -91.000 TYR 100 0.840 -23.715 7.029 8.038 -99.200 -91.000 PHE 109 1.000 -20.172 10.445 4.892 -99.200 -91.000 PHE 116 1.000 -18.321 7.621 10.091 -99.200 -91.000 TYR 121 0.840 -3.963 -4.829 10.413 -99.200 -91.000 HIS 124 0.900 -8.092 -1.530 4.263 -99.200 -91.000 TYR 129 0.840 4.092 4.136 8.719 -99.200 -91.000 PHE 145 1.000 -4.340 7.495 27.293 -99.200 -91.000 HIS 150 0.900 -2.198 2.690 36.169 -99.200 -91.000 PHE 156 1.000 3.169 9.149 47.849 -99.200 -91.000 PHE 161 1.000 -1.948 21.238 38.200 -99.200 -91.000 HIS 174 0.900 -5.473 10.449 18.726 -99.200 -91.000 PHE 196 1.000 -22.686 3.998 12.350 -99.200 -91.000 TRP 200 1.040 -11.252 -0.747 5.153 -99.200 -91.000 TRP6 200 1.020 -10.271 0.338 7.019 -99.200 -91.000 TRP 206 1.040 -8.478 -9.229 14.157 -99.200 -91.000 TRP6 206 1.020 -6.393 -9.805 15.094 -99.200 -91.000 PHE 207 1.000 -3.233 -4.799 15.122 -99.200 -91.000 PHE 208 1.000 -6.505 -1.048 14.876 -99.200 -91.000 TRP 209 1.040 -12.607 -4.648 20.347 -99.200 -91.000 TRP6 209 1.020 -13.513 -4.044 22.451 -99.200 -91.000 TYR 223 0.840 2.796 4.555 38.417 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2abmB1 MET 1 HA 0.07 0.00 0.21 -0.75 4.52 4.05 2abmB1 MET 1 HB2 0.07 0.06 0.07 -0.04 2.15 2.31 2abmB1 MET 1 HB3 0.08 0.01 -0.03 -0.04 2.03 2.06 2abmB1 MET 1 HG2 0.09 -0.09 0.05 -0.04 2.63 2.64 2abmB1 MET 1 HG3 0.11 0.04 0.10 -0.04 2.56 2.77 2abmB1 MET 1 HE3 0.17 -0.00 -0.01 -0.04 2.10 2.22 2abmB1 PHE 2 H 0.21 0.31 0.12 -0.55 8.34 8.43 2abmB1 PHE 2 HA -0.01 0.05 0.39 -0.75 4.62 4.30 2abmB1 PHE 2 HB2 0.00 0.05 0.13 -0.04 3.15 3.29 2abmB1 PHE 2 HB3 0.01 0.03 0.10 -0.04 3.06 3.15 2abmB1 PHE 2 HD2 -0.00 0.01 -0.08 -0.04 7.28 7.17 2abmB1 PHE 2 HE2 -0.00 0.02 -0.02 -0.04 7.38 7.33 2abmB1 PHE 2 HZ -0.02 0.03 -0.02 -0.04 7.32 7.27 2abmB1 ARG 3 H 0.11 0.18 -0.20 -0.55 8.46 7.99 2abmB1 ARG 3 HA -0.01 0.08 0.42 -0.75 4.34 4.08 2abmB1 ARG 3 HB2 0.04 0.02 0.10 -0.04 1.90 2.02 2abmB1 ARG 3 HB3 0.02 0.05 0.02 -0.04 1.80 1.84 2abmB1 ARG 3 HG2 0.12 -0.01 0.03 -0.04 1.67 1.77 2abmB1 ARG 3 HG3 0.09 0.01 0.07 -0.04 1.67 1.80 2abmB1 ARG 3 HD2 0.05 0.01 0.02 -0.04 3.22 3.26 2abmB1 ARG 3 HD3 0.06 0.02 0.02 -0.04 3.22 3.28 2abmB1 LYS 4 H -0.01 0.17 -0.16 -0.55 8.42 7.86 2abmB1 LYS 4 HA -0.08 0.04 0.22 -0.75 4.32 3.74 2abmB1 LYS 4 HB2 0.01 0.16 0.15 -0.04 1.87 2.15 2abmB1 LYS 4 HB3 -0.03 -0.05 0.08 -0.04 1.79 1.75 2abmB1 LYS 4 HG2 0.07 0.45 0.30 -0.04 1.46 2.24 2abmB1 LYS 4 HG3 0.05 -0.10 0.14 -0.04 1.46 1.51 2abmB1 LYS 4 HD2 0.14 -0.05 0.10 -0.04 1.69 1.83 2abmB1 LYS 4 HD3 0.27 -0.02 0.09 -0.04 1.68 1.99 2abmB1 LYS 4 HE2 0.10 0.11 0.05 -0.04 2.99 3.21 2abmB1 LYS 4 HE3 0.07 -0.03 0.07 -0.04 2.99 3.07 2abmB1 LEU 5 H -0.21 0.41 -0.34 -0.55 8.37 7.69 2abmB1 LEU 5 HA -0.36 -0.01 0.48 -0.75 4.35 3.71 2abmB1 LEU 5 HB2 -0.34 0.10 0.11 -0.04 1.64 1.47 2abmB1 LEU 5 HB3 -0.27 -0.02 -0.02 -0.04 1.64 1.28 2abmB1 LEU 5 HG -0.04 0.01 -0.06 -0.04 1.64 1.52 2abmB1 LEU 5 HD13 -0.07 -0.05 -0.15 -0.04 0.93 0.61 2abmB1 LEU 5 HD23 -0.05 0.08 -0.09 -0.04 0.89 0.79 2abmB1 ALA 6 H -0.43 0.61 -0.06 -0.55 8.40 7.97 2abmB1 ALA 6 HA -0.48 0.02 0.52 -0.75 4.34 3.64 2abmB1 ALA 6 HB3 -0.26 0.02 0.16 -0.04 1.41 1.29 2abmB1 ALA 7 H -0.14 0.90 -0.03 -0.55 8.40 8.58 2abmB1 ALA 7 HA 0.05 0.01 0.34 -0.75 4.34 3.99 2abmB1 ALA 7 HB3 -0.04 0.04 0.05 -0.04 1.41 1.41 2abmB1 GLU 8 H -0.20 0.70 -0.05 -0.55 8.60 8.50 2abmB1 GLU 8 HA 0.26 -0.06 0.42 -0.75 4.29 4.16 2abmB1 GLU 8 HB2 -0.36 0.13 0.18 -0.04 2.09 2.00 2abmB1 GLU 8 HB3 -0.10 -0.09 0.06 -0.04 1.99 1.82 2abmB1 GLU 8 HG2 -0.52 0.18 0.11 -0.04 2.34 2.06 2abmB1 GLU 8 HG3 -1.24 0.02 0.06 -0.04 2.34 1.13 2abmB1 CYS 9 H -0.19 0.45 -0.51 -0.55 8.50 7.69 2abmB1 CYS 9 HA -0.07 0.02 0.34 -0.75 4.58 4.11 2abmB1 CYS 9 HB2 -0.27 0.14 0.16 -0.04 2.97 2.96 2abmB1 CYS 9 HB3 -0.54 0.09 0.20 -0.04 2.97 2.68 2abmB1 PHE 10 H -0.20 0.65 0.07 -0.55 8.34 8.30 2abmB1 PHE 10 HA -0.03 0.05 0.51 -0.75 4.62 4.40 2abmB1 PHE 10 HB2 -0.14 0.07 0.11 -0.04 3.15 3.14 2abmB1 PHE 10 HB3 -0.16 -0.02 0.00 -0.04 3.06 2.85 2abmB1 PHE 10 HD2 -0.21 0.01 -0.03 -0.04 7.28 7.01 2abmB1 PHE 10 HE2 -0.16 -0.02 -0.02 -0.04 7.38 7.14 2abmB1 PHE 10 HZ -0.09 -0.01 -0.01 -0.04 7.32 7.17 2abmB1 GLY 11 H -0.04 0.52 -0.20 -0.55 8.43 8.16 2abmB1 GLY 11 HA2 -0.51 0.05 0.36 -0.51 4.01 3.40 2abmB1 GLY 11 HA3 -1.12 0.04 0.25 -0.51 4.01 2.68 2abmB1 THR 12 H -0.01 0.54 -0.11 -0.55 8.28 8.15 2abmB1 THR 12 HA 0.09 0.06 0.39 -0.75 4.39 4.18 2abmB1 THR 12 HB 0.10 0.09 0.13 -0.04 4.32 4.60 2abmB1 THR 12 HG23 0.11 0.02 -0.02 -0.04 1.22 1.29 2abmB1 PHE 13 H 0.22 0.52 -0.32 -0.55 8.34 8.20 2abmB1 PHE 13 HA 0.09 0.06 0.32 -0.75 4.62 4.34 2abmB1 PHE 13 HB2 0.04 0.05 0.18 -0.04 3.15 3.38 2abmB1 PHE 13 HB3 0.13 0.06 0.23 -0.04 3.06 3.44 2abmB1 PHE 13 HD2 0.13 0.10 -0.09 -0.04 7.28 7.38 2abmB1 PHE 13 HE2 -0.14 0.03 -0.22 -0.04 7.38 7.01 2abmB1 PHE 13 HZ -0.22 0.01 -0.03 -0.04 7.32 7.04 2abmB1 TRP 14 H 0.42 0.75 -0.18 -0.55 7.97 8.42 2abmB1 TRP 14 HA 0.06 -0.05 0.36 -0.75 4.62 4.24 2abmB1 TRP 14 HB2 0.02 0.06 0.16 -0.04 3.23 3.42 2abmB1 TRP 14 HB3 -0.11 0.22 0.13 -0.04 3.23 3.42 2abmB1 TRP 14 HD1 -0.04 0.29 0.10 -0.04 7.22 7.53 2abmB1 TRP 14 HE1 0.01 -0.03 -0.01 -0.04 10.20 10.13 2abmB1 TRP 14 HE3 0.07 -0.00 -0.01 -0.04 7.59 7.61 2abmB1 TRP 14 HZ2 0.00 -0.00 -0.03 -0.04 7.44 7.37 2abmB1 TRP 14 HZ3 -0.05 -0.00 -0.03 -0.04 7.13 7.00 2abmB1 TRP 14 HH2 -0.01 0.00 -0.03 -0.04 7.19 7.11 2abmB1 LEU 15 H 0.12 0.29 -0.44 -0.55 8.37 7.79 2abmB1 LEU 15 HA -0.00 0.02 0.55 -0.75 4.35 4.17 2abmB1 LEU 15 HB2 0.12 0.03 0.03 -0.04 1.64 1.78 2abmB1 LEU 15 HB3 0.10 0.08 0.27 -0.04 1.64 2.05 2abmB1 LEU 15 HG 0.22 -0.02 0.03 -0.04 1.64 1.83 2abmB1 LEU 15 HD13 0.22 0.03 -0.01 -0.04 0.93 1.14 2abmB1 LEU 15 HD23 0.19 -0.02 -0.22 -0.04 0.89 0.80 2abmB1 VAL 16 H 0.01 0.67 0.17 -0.55 8.24 8.54 2abmB1 VAL 16 HA -0.00 -0.00 0.45 -0.75 4.13 3.82 2abmB1 VAL 16 HB -0.07 0.07 0.23 -0.04 2.12 2.30 2abmB1 VAL 16 HG13 -0.09 0.01 -0.12 -0.04 0.97 0.72 2abmB1 VAL 16 HG23 0.04 -0.00 0.11 -0.04 0.95 1.05 2abmB1 PHE 17 H -0.18 0.68 0.00 -0.55 8.34 8.29 2abmB1 PHE 17 HA -0.36 0.02 0.33 -0.75 4.62 3.85 2abmB1 PHE 17 HB2 -0.88 -0.02 0.14 -0.04 3.15 2.35 2abmB1 PHE 17 HB3 -0.47 0.06 0.06 -0.04 3.06 2.66 2abmB1 PHE 17 HD2 -0.38 0.03 -0.11 -0.04 7.28 6.78 2abmB1 PHE 17 HE2 -0.07 -0.02 -0.07 -0.04 7.38 7.17 2abmB1 PHE 17 HZ -0.02 0.01 -0.06 -0.04 7.32 7.21 2abmB1 GLY 18 H -0.30 0.37 -0.41 -0.55 8.43 7.54 2abmB1 GLY 18 HA2 -0.44 0.00 0.42 -0.51 4.01 3.49 2abmB1 GLY 18 HA3 -0.57 0.16 0.34 -0.51 4.01 3.44 2abmB1 GLY 19 H -0.60 0.78 0.09 -0.55 8.43 8.15 2abmB1 GLY 19 HA2 -1.08 -0.00 0.53 -0.51 4.01 2.94 2abmB1 GLY 19 HA3 -2.81 0.09 0.39 -0.51 4.01 1.16 2abmB1 CYS 20 H -0.51 0.55 0.11 -0.55 8.50 8.10 2abmB1 CYS 20 HA -0.22 0.03 0.47 -0.75 4.58 4.11 2abmB1 CYS 20 HB2 -0.32 0.21 0.06 -0.04 2.97 2.88 2abmB1 CYS 20 HB3 -0.35 -0.01 0.05 -0.04 2.97 2.61 2abmB1 GLY 21 H -0.49 0.19 -0.77 -0.55 8.43 6.82 2abmB1 GLY 21 HA2 -0.45 0.01 0.38 -0.51 4.01 3.44 2abmB1 GLY 21 HA3 -0.55 0.29 0.33 -0.51 4.01 3.58 2abmB1 SER 22 H -0.37 0.60 -0.02 -0.55 8.46 8.12 2abmB1 SER 22 HA -0.18 -0.01 0.38 -0.75 4.49 3.93 2abmB1 SER 22 HB2 -0.15 -0.10 0.03 -0.04 3.95 3.69 2abmB1 SER 22 HB3 -0.25 0.11 0.17 -0.04 3.93 3.93 2abmB1 ALA 23 H -0.24 0.55 -0.39 -0.55 8.40 7.78 2abmB1 ALA 23 HA 0.00 -0.07 0.46 -0.75 4.34 3.98 2abmB1 ALA 23 HB3 -0.03 0.04 0.11 -0.04 1.41 1.49 2abmB1 VAL 24 H -0.15 0.80 0.03 -0.55 8.24 8.37 2abmB1 VAL 24 HA 0.05 0.07 0.62 -0.75 4.13 4.11 2abmB1 VAL 24 HB 0.19 -0.08 0.13 -0.04 2.12 2.32 2abmB1 VAL 24 HG13 -0.21 0.00 -0.10 -0.04 0.97 0.63 2abmB1 VAL 24 HG23 -0.12 0.08 -0.10 -0.04 0.95 0.76 2abmB1 LEU 25 H -0.09 0.15 -0.47 -0.55 8.37 7.41 2abmB1 LEU 25 HA -0.03 0.21 1.04 -0.75 4.35 4.82 2abmB1 LEU 25 HB2 -0.18 0.45 0.06 -0.04 1.64 1.93 2abmB1 LEU 25 HB3 -0.13 -0.08 -0.13 -0.04 1.64 1.25 2abmB1 LEU 25 HG -0.12 -0.03 0.01 -0.04 1.64 1.45 2abmB1 LEU 25 HD13 -0.16 0.03 -0.12 -0.04 0.93 0.64 2abmB1 LEU 25 HD23 -0.23 -0.02 -0.07 -0.04 0.89 0.52 2abmB1 ALA 26 H -0.06 0.45 0.12 -0.55 8.40 8.36 2abmB1 ALA 26 HA 0.00 0.20 1.08 -0.75 4.34 4.88 2abmB1 ALA 26 HB3 -0.10 -0.00 0.04 -0.04 1.41 1.31 2abmB1 ALA 27 H -0.01 0.63 0.31 -0.55 8.40 8.79 2abmB1 ALA 27 HA 0.02 -0.13 0.29 -0.75 4.34 3.76 2abmB1 ALA 27 HB3 0.07 0.03 0.03 -0.04 1.41 1.50 2abmB1 GLY 28 H 0.06 0.08 -0.37 -0.55 8.43 7.65 2abmB1 GLY 28 HA2 0.01 0.09 0.56 -0.51 4.01 4.16 2abmB1 GLY 28 HA3 0.04 -0.00 0.24 -0.51 4.01 3.77 2abmB1 PHE 29 H 0.16 0.04 -0.07 -0.55 8.34 7.91 2abmB1 PHE 29 HA -0.01 0.03 0.38 -0.75 4.62 4.27 2abmB1 PHE 29 HB2 -0.03 0.10 0.13 -0.04 3.15 3.31 2abmB1 PHE 29 HB3 -0.03 -0.05 0.00 -0.04 3.06 2.94 2abmB1 PHE 29 HD2 -0.02 -0.05 -0.12 -0.04 7.28 7.05 2abmB1 PHE 29 HE2 -0.02 -0.02 -0.01 -0.04 7.38 7.29 2abmB1 PHE 29 HZ -0.02 -0.02 0.00 -0.04 7.32 7.25 2abmB1 PRO 30 HA -0.11 0.07 0.33 -0.51 4.44 4.21 2abmB1 PRO 30 HB2 -0.21 -0.05 0.14 -0.04 2.28 2.12 2abmB1 PRO 30 HB3 -0.14 0.02 0.21 -0.04 2.02 2.07 2abmB1 PRO 30 HG2 -0.59 0.05 0.10 -0.04 2.03 1.55 2abmB1 PRO 30 HG3 -0.29 0.06 0.13 -0.04 2.03 1.90 2abmB1 PRO 30 HD2 -1.99 0.11 0.14 -0.04 3.68 1.90 2abmB1 PRO 30 HD3 -0.49 0.14 0.19 -0.04 3.65 3.45 2abmB1 GLU 31 H 0.01 0.07 0.17 -0.55 8.60 8.30 2abmB1 GLU 31 HA 0.01 0.21 0.68 -0.75 4.29 4.44 2abmB1 GLU 31 HB2 0.03 -0.03 0.10 -0.04 2.09 2.15 2abmB1 GLU 31 HB3 0.02 0.03 0.18 -0.04 1.99 2.17 2abmB1 GLU 31 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.26 2abmB1 GLU 31 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.34 2abmB1 LEU 32 H 0.20 0.03 -0.30 -0.55 8.37 7.76 2abmB1 LEU 32 HA 0.04 0.24 0.99 -0.75 4.35 4.87 2abmB1 LEU 32 HB2 0.10 -0.01 -0.07 -0.04 1.64 1.62 2abmB1 LEU 32 HB3 0.01 -0.01 0.05 -0.04 1.64 1.65 2abmB1 LEU 32 HG 0.11 -0.16 -0.26 -0.04 1.64 1.28 2abmB1 LEU 32 HD13 0.06 -0.01 -0.05 -0.04 0.93 0.89 2abmB1 LEU 32 HD23 0.03 0.06 -0.11 -0.04 0.89 0.84 2abmB1 GLY 33 H 0.16 0.48 -0.03 -0.55 8.43 8.50 2abmB1 GLY 33 HA2 0.08 -0.05 0.25 -0.51 4.01 3.79 2abmB1 GLY 33 HA3 0.08 0.31 0.06 -0.51 4.01 3.96 2abmB1 ILE 34 H -0.01 0.16 -0.09 -0.55 8.25 7.76 2abmB1 ILE 34 HA -0.01 0.14 0.39 -0.75 4.18 3.94 2abmB1 ILE 34 HB -0.02 -0.10 0.15 -0.04 1.89 1.87 2abmB1 ILE 34 HG12 -0.03 -0.04 -0.31 -0.04 1.49 1.07 2abmB1 ILE 34 HG13 0.00 0.14 -0.30 -0.04 1.21 1.01 2abmB1 ILE 34 HG23 -0.06 0.02 -0.00 -0.04 0.93 0.85 2abmB1 ILE 34 HD13 -0.06 -0.05 -0.22 -0.04 0.88 0.52 2abmB1 GLY 35 H -0.00 0.53 -0.26 -0.55 8.43 8.15 2abmB1 GLY 35 HA2 -0.09 0.17 0.37 -0.51 4.01 3.95 2abmB1 GLY 35 HA3 -0.07 0.03 0.35 -0.51 4.01 3.80 2abmB1 PHE 36 H -0.21 0.19 0.16 -0.55 8.34 7.94 2abmB1 PHE 36 HA 0.04 0.07 0.35 -0.75 4.62 4.32 2abmB1 PHE 36 HB2 0.03 -0.01 0.10 -0.04 3.15 3.23 2abmB1 PHE 36 HB3 0.04 0.06 -0.02 -0.04 3.06 3.10 2abmB1 PHE 36 HD2 0.03 -0.01 -0.03 -0.04 7.28 7.23 2abmB1 PHE 36 HE2 0.04 0.02 -0.06 -0.04 7.38 7.34 2abmB1 PHE 36 HZ 0.04 0.05 -0.07 -0.04 7.32 7.30 2abmB1 ALA 37 H 0.12 0.13 -0.08 -0.55 8.40 8.02 2abmB1 ALA 37 HA 0.09 0.08 0.45 -0.75 4.34 4.21 2abmB1 ALA 37 HB3 0.05 0.03 0.07 -0.04 1.41 1.53 2abmB1 GLY 38 H 0.05 0.60 -0.10 -0.55 8.43 8.43 2abmB1 GLY 38 HA2 0.01 -0.00 0.50 -0.51 4.01 4.01 2abmB1 GLY 38 HA3 0.00 0.12 0.35 -0.51 4.01 3.97 2abmB1 VAL 39 H 0.07 0.65 -0.10 -0.55 8.24 8.30 2abmB1 VAL 39 HA -0.04 -0.06 0.28 -0.75 4.13 3.55 2abmB1 VAL 39 HB 0.18 0.12 0.07 -0.04 2.12 2.45 2abmB1 VAL 39 HG13 0.19 0.01 -0.05 -0.04 0.97 1.07 2abmB1 VAL 39 HG23 0.10 0.09 -0.12 -0.04 0.95 0.98 2abmB1 ALA 40 H 0.08 0.41 -0.57 -0.55 8.40 7.77 2abmB1 ALA 40 HA -0.03 -0.02 0.43 -0.75 4.34 3.96 2abmB1 ALA 40 HB3 0.08 0.09 0.06 -0.04 1.41 1.60 2abmB1 LEU 41 H 0.02 0.57 0.01 -0.55 8.37 8.41 2abmB1 LEU 41 HA 0.01 -0.04 0.43 -0.75 4.35 4.00 2abmB1 LEU 41 HB2 0.01 0.04 0.19 -0.04 1.64 1.84 2abmB1 LEU 41 HB3 -0.01 0.11 0.27 -0.04 1.64 1.97 2abmB1 LEU 41 HG 0.00 -0.04 -0.17 -0.04 1.64 1.39 2abmB1 LEU 41 HD13 0.03 -0.02 0.03 -0.04 0.93 0.93 2abmB1 LEU 41 HD23 0.01 -0.01 0.01 -0.04 0.89 0.86 2abmB1 ALA 42 H -0.05 0.70 -0.06 -0.55 8.40 8.45 2abmB1 ALA 42 HA -0.11 -0.05 0.29 -0.75 4.34 3.72 2abmB1 ALA 42 HB3 -0.22 0.06 0.07 -0.04 1.41 1.28 2abmB1 PHE 43 H -0.16 0.51 -0.01 -0.55 8.34 8.13 2abmB1 PHE 43 HA -0.18 -0.07 0.38 -0.75 4.62 4.00 2abmB1 PHE 43 HB2 -0.72 0.19 0.16 -0.04 3.15 2.75 2abmB1 PHE 43 HB3 -0.45 -0.04 -0.05 -0.04 3.06 2.49 2abmB1 PHE 43 HD2 -0.24 0.09 0.05 -0.04 7.28 7.14 2abmB1 PHE 43 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.24 2abmB1 PHE 43 HZ -0.07 0.04 -0.07 -0.04 7.32 7.18 2abmB1 GLY 44 H -0.02 0.53 -0.21 -0.55 8.43 8.17 2abmB1 GLY 44 HA2 0.06 -0.05 0.46 -0.51 4.01 3.96 2abmB1 GLY 44 HA3 0.04 0.05 0.38 -0.51 4.01 3.97 2abmB1 LEU 45 H 0.02 0.80 0.02 -0.55 8.37 8.67 2abmB1 LEU 45 HA 0.11 -0.09 0.42 -0.75 4.35 4.04 2abmB1 LEU 45 HB2 -0.00 0.19 0.16 -0.04 1.64 1.95 2abmB1 LEU 45 HB3 0.08 -0.11 0.00 -0.04 1.64 1.58 2abmB1 LEU 45 HG 0.03 0.18 -0.02 -0.04 1.64 1.79 2abmB1 LEU 45 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2abmB1 LEU 45 HD23 0.09 -0.03 -0.01 -0.04 0.89 0.89 2abmB1 THR 46 H -0.01 0.59 -0.07 -0.55 8.28 8.25 2abmB1 THR 46 HA 0.17 -0.05 0.30 -0.75 4.39 4.05 2abmB1 THR 46 HB -0.07 0.01 -0.17 -0.04 4.32 4.05 2abmB1 THR 46 HG23 -0.37 0.01 0.02 -0.04 1.22 0.84 2abmB1 VAL 47 H 0.17 0.48 -0.30 -0.55 8.24 8.04 2abmB1 VAL 47 HA 0.36 -0.01 0.40 -0.75 4.13 4.12 2abmB1 VAL 47 HB 0.19 0.21 0.24 -0.04 2.12 2.73 2abmB1 VAL 47 HG13 0.25 -0.02 -0.20 -0.04 0.97 0.97 2abmB1 VAL 47 HG23 0.27 0.01 -0.01 -0.04 0.95 1.18 2abmB1 LEU 48 H 0.16 0.66 0.17 -0.55 8.37 8.82 2abmB1 LEU 48 HA 0.05 0.09 0.49 -0.75 4.35 4.23 2abmB1 LEU 48 HB2 0.13 -0.04 0.16 -0.04 1.64 1.85 2abmB1 LEU 48 HB3 0.17 0.02 0.22 -0.04 1.64 2.01 2abmB1 LEU 48 HG 0.21 -0.05 -0.17 -0.04 1.64 1.59 2abmB1 LEU 48 HD13 0.19 -0.00 0.02 -0.04 0.93 1.10 2abmB1 LEU 48 HD23 0.30 -0.00 -0.26 -0.04 0.89 0.89 2abmB1 THR 49 H 0.24 0.87 0.02 -0.55 8.28 8.86 2abmB1 THR 49 HA 0.29 0.01 0.42 -0.75 4.39 4.36 2abmB1 THR 49 HB 0.17 -0.06 0.01 -0.04 4.32 4.40 2abmB1 THR 49 HG23 0.24 0.05 0.01 -0.04 1.22 1.48 2abmB1 MET 50 H 0.22 0.58 -0.10 -0.55 8.47 8.62 2abmB1 MET 50 HA -0.09 -0.05 0.44 -0.75 4.52 4.06 2abmB1 MET 50 HB2 0.08 0.31 0.20 -0.04 2.15 2.70 2abmB1 MET 50 HB3 -0.16 0.02 0.01 -0.04 2.03 1.85 2abmB1 MET 50 HG2 -0.35 0.05 0.07 -0.04 2.63 2.36 2abmB1 MET 50 HG3 -0.32 -0.13 0.04 -0.04 2.56 2.11 2abmB1 MET 50 HE3 -0.19 -0.06 0.01 -0.04 2.10 1.82 2abmB1 ALA 51 H 0.20 0.59 -0.41 -0.55 8.40 8.24 2abmB1 ALA 51 HA 0.20 -0.09 0.43 -0.75 4.34 4.13 2abmB1 ALA 51 HB3 -0.04 0.06 0.12 -0.04 1.41 1.51 2abmB1 PHE 52 H 0.10 0.52 -0.03 -0.55 8.34 8.38 2abmB1 PHE 52 HA 0.07 0.04 0.47 -0.75 4.62 4.44 2abmB1 PHE 52 HB2 0.05 0.12 0.20 -0.04 3.15 3.48 2abmB1 PHE 52 HB3 0.04 -0.03 0.00 -0.04 3.06 3.02 2abmB1 PHE 52 HD2 0.04 0.03 0.01 -0.04 7.28 7.31 2abmB1 PHE 52 HE2 0.01 0.08 -0.03 -0.04 7.38 7.40 2abmB1 PHE 52 HZ 0.04 -0.04 -0.04 -0.04 7.32 7.24 2abmB1 ALA 53 H 0.16 0.54 -0.09 -0.55 8.40 8.46 2abmB1 ALA 53 HA 0.09 0.04 0.39 -0.75 4.34 4.10 2abmB1 ALA 53 HB3 -0.06 -0.01 0.10 -0.04 1.41 1.39 2abmB1 VAL 54 H 0.02 0.59 0.09 -0.55 8.24 8.39 2abmB1 VAL 54 HA -0.36 0.24 0.93 -0.75 4.13 4.18 2abmB1 VAL 54 HB -0.06 -0.15 0.16 -0.04 2.12 2.03 2abmB1 VAL 54 HG13 -0.09 0.01 -0.07 -0.04 0.97 0.78 2abmB1 VAL 54 HG23 0.11 0.05 -0.05 -0.04 0.95 1.02 2abmB1 GLY 55 H 0.05 0.43 -0.25 -0.55 8.43 8.11 2abmB1 GLY 55 HA2 0.01 -0.20 0.41 -0.51 4.01 3.72 2abmB1 GLY 55 HA3 0.03 0.48 0.39 -0.51 4.01 4.40 2abmB1 HIS 56 H -0.09 0.25 -0.47 -0.55 8.41 7.56 2abmB1 HIS 56 HA 0.02 0.14 0.50 -0.75 4.63 4.54 2abmB1 HIS 56 HB2 0.02 -0.01 0.14 -0.04 3.26 3.37 2abmB1 HIS 56 HB3 0.04 0.05 0.05 -0.04 3.20 3.30 2abmB1 HIS 56 HD2 0.05 0.23 0.04 -0.04 6.97 7.25 2abmB1 HIS 56 HE1 0.01 -0.07 -0.02 -0.04 7.75 7.62 2abmB1 ILE 57 H -0.15 0.44 -0.56 -0.55 8.25 7.43 2abmB1 ILE 57 HA 0.03 0.25 1.02 -0.75 4.18 4.72 2abmB1 ILE 57 HB -0.12 0.09 0.11 -0.04 1.89 1.93 2abmB1 ILE 57 HG12 -0.02 0.03 -0.10 -0.04 1.49 1.37 2abmB1 ILE 57 HG13 -0.75 -0.06 -0.26 -0.04 1.21 0.10 2abmB1 ILE 57 HG23 -0.02 -0.03 -0.16 -0.04 0.93 0.68 2abmB1 ILE 57 HD13 -0.12 -0.01 0.01 -0.04 0.88 0.71 2abmB1 SER 58 H -0.02 0.11 0.18 -0.55 8.46 8.18 2abmB1 SER 58 HA 0.08 0.27 1.08 -0.75 4.49 5.17 2abmB1 SER 58 HB2 -0.19 -0.00 0.17 -0.04 3.95 3.88 2abmB1 SER 58 HB3 -0.10 0.03 0.04 -0.04 3.93 3.86 2abmB1 GLY 59 H 0.00 0.29 0.17 -0.55 8.43 8.34 2abmB1 GLY 59 HA2 0.04 0.15 0.36 -0.51 4.01 4.05 2abmB1 GLY 59 HA3 0.10 0.18 0.78 -0.51 4.01 4.56 2abmB1 GLY 60 H -0.12 -0.10 -0.20 -0.55 8.43 7.45 2abmB1 GLY 60 HA2 -0.82 -0.06 0.16 -0.51 4.01 2.78 2abmB1 GLY 60 HA3 -0.34 0.11 0.30 -0.51 4.01 3.57 2abmB1 HIS 61 H -0.41 -0.03 -0.12 -0.55 8.41 7.30 2abmB1 HIS 61 HA -0.28 0.27 0.53 -0.75 4.63 4.39 2abmB1 HIS 61 HB2 -0.00 -0.19 0.09 -0.04 3.26 3.12 2abmB1 HIS 61 HB3 -0.10 -0.02 -0.10 -0.04 3.20 2.95 2abmB1 HIS 61 HD2 -0.20 0.14 -0.81 -0.04 6.97 6.05 2abmB1 HIS 61 HE1 -1.85 -0.01 -0.01 -0.04 7.75 5.83 2abmB1 PHE 62 H 0.13 0.07 0.06 -0.55 8.34 8.04 2abmB1 PHE 62 HA 0.08 0.04 0.31 -0.75 4.62 4.29 2abmB1 PHE 62 HB2 0.13 0.24 0.05 -0.04 3.15 3.53 2abmB1 PHE 62 HB3 0.12 -0.05 -0.03 -0.04 3.06 3.06 2abmB1 PHE 62 HD2 0.08 0.04 -0.11 -0.04 7.28 7.26 2abmB1 PHE 62 HE2 0.03 0.08 -0.22 -0.04 7.38 7.23 2abmB1 PHE 62 HZ 0.01 0.10 -0.30 -0.04 7.32 7.09 2abmB1 ASN 63 H 0.16 0.05 -0.54 -0.55 8.53 7.65 2abmB1 ASN 63 HA 0.08 0.09 0.64 -0.75 4.76 4.82 2abmB1 ASN 63 HB2 0.16 0.28 -0.23 -0.04 2.88 3.05 2abmB1 ASN 63 HB3 0.11 0.01 -0.01 -0.04 2.79 2.86 2abmB1 ASN 63 HD21 0.02 0.55 0.45 -0.04 7.03 8.01 2abmB1 ASN 63 HD22 0.12 0.11 0.01 -0.04 7.74 7.94 2abmB1 PRO 64 HA 0.10 0.09 0.41 -0.51 4.44 4.53 2abmB1 PRO 64 HB2 -0.06 0.03 0.10 -0.04 2.28 2.31 2abmB1 PRO 64 HB3 0.21 0.10 0.07 -0.04 2.02 2.37 2abmB1 PRO 64 HG2 -0.16 0.08 0.02 -0.04 2.03 1.93 2abmB1 PRO 64 HG3 0.11 0.11 0.07 -0.04 2.03 2.29 2abmB1 PRO 64 HD2 -0.10 -0.11 0.23 -0.04 3.68 3.66 2abmB1 PRO 64 HD3 0.03 0.24 0.07 -0.04 3.65 3.95 2abmB1 ALA 65 H -0.02 0.12 -0.13 -0.55 8.40 7.82 2abmB1 ALA 65 HA 0.05 0.08 0.40 -0.75 4.34 4.11 2abmB1 ALA 65 HB3 0.01 0.08 -0.07 -0.04 1.41 1.39 2abmB1 VAL 66 H 0.03 0.10 -0.39 -0.55 8.24 7.42 2abmB1 VAL 66 HA -0.06 0.12 0.48 -0.75 4.13 3.92 2abmB1 VAL 66 HB -0.02 0.00 0.05 -0.04 2.12 2.12 2abmB1 VAL 66 HG13 -0.29 0.04 -0.01 -0.04 0.97 0.67 2abmB1 VAL 66 HG23 0.15 0.01 -0.01 -0.04 0.95 1.06 2abmB1 THR 67 H -0.04 0.31 -0.24 -0.55 8.28 7.76 2abmB1 THR 67 HA -0.59 0.17 0.61 -0.75 4.39 3.83 2abmB1 THR 67 HB -0.00 0.04 0.12 -0.04 4.32 4.44 2abmB1 THR 67 HG23 -0.50 0.01 -0.08 -0.04 1.22 0.60 2abmB1 ILE 68 H 0.01 0.57 0.07 -0.55 8.25 8.35 2abmB1 ILE 68 HA 0.12 0.03 0.42 -0.75 4.18 3.99 2abmB1 ILE 68 HB 0.08 0.05 0.10 -0.04 1.89 2.08 2abmB1 ILE 68 HG12 -0.06 -0.03 -0.01 -0.04 1.49 1.36 2abmB1 ILE 68 HG13 0.04 0.03 0.07 -0.04 1.21 1.31 2abmB1 ILE 68 HG23 0.08 0.00 -0.09 -0.04 0.93 0.88 2abmB1 ILE 68 HD13 0.10 -0.02 -0.08 -0.04 0.88 0.83 2abmB1 GLY 69 H 0.05 0.37 -0.33 -0.55 8.43 7.98 2abmB1 GLY 69 HA2 0.13 0.03 0.20 -0.51 4.01 3.87 2abmB1 GLY 69 HA3 0.06 0.15 0.23 -0.51 4.01 3.94 2abmB1 LEU 70 H -0.04 0.34 -0.34 -0.55 8.37 7.79 2abmB1 LEU 70 HA 0.11 0.08 0.34 -0.75 4.35 4.13 2abmB1 LEU 70 HB2 -0.24 0.08 0.10 -0.04 1.64 1.54 2abmB1 LEU 70 HB3 -0.08 -0.06 -0.15 -0.04 1.64 1.30 2abmB1 LEU 70 HG -0.33 0.21 0.13 -0.04 1.64 1.61 2abmB1 LEU 70 HD13 -0.70 -0.01 -0.04 -0.04 0.93 0.14 2abmB1 LEU 70 HD23 -0.47 0.00 -0.05 -0.04 0.89 0.33 2abmB1 TRP 71 H 0.29 0.46 -0.34 -0.55 7.97 7.83 2abmB1 TRP 71 HA 0.15 0.03 0.42 -0.75 4.62 4.46 2abmB1 TRP 71 HB2 0.20 -0.05 0.02 -0.04 3.23 3.36 2abmB1 TRP 71 HB3 0.07 0.16 0.15 -0.04 3.23 3.58 2abmB1 TRP 71 HD1 0.06 0.03 0.01 -0.04 7.22 7.28 2abmB1 TRP 71 HE1 0.03 -0.08 0.04 -0.04 10.20 10.15 2abmB1 TRP 71 HE3 0.04 0.29 0.07 -0.04 7.59 7.95 2abmB1 TRP 71 HZ2 0.03 -0.03 -0.01 -0.04 7.44 7.39 2abmB1 TRP 71 HZ3 0.03 -0.02 -0.00 -0.04 7.13 7.10 2abmB1 TRP 71 HH2 0.03 -0.01 -0.01 -0.04 7.19 7.15 2abmB1 ALA 72 H 0.29 0.46 -0.26 -0.55 8.40 8.36 2abmB1 ALA 72 HA -0.87 -0.01 0.47 -0.75 4.34 3.18 2abmB1 ALA 72 HB3 0.03 0.02 0.18 -0.04 1.41 1.59 2abmB1 GLY 73 H 0.09 0.39 -0.28 -0.55 8.43 8.09 2abmB1 GLY 73 HA2 0.01 0.08 0.42 -0.51 4.01 4.01 2abmB1 GLY 73 HA3 0.46 -0.03 0.32 -0.51 4.01 4.25 2abmB1 GLY 74 H -0.12 0.37 -0.53 -0.55 8.43 7.60 2abmB1 GLY 74 HA2 -0.12 0.01 0.30 -0.51 4.01 3.68 2abmB1 GLY 74 HA3 -0.06 0.06 0.46 -0.51 4.01 3.97 2abmB1 ARG 75 H 0.04 0.40 -0.08 -0.55 8.46 8.27 2abmB1 ARG 75 HA 0.00 0.21 0.82 -0.75 4.34 4.62 2abmB1 ARG 75 HB2 -0.09 -0.06 -0.07 -0.04 1.90 1.63 2abmB1 ARG 75 HB3 -0.08 -0.02 0.05 -0.04 1.80 1.72 2abmB1 ARG 75 HG2 -0.01 0.10 -0.43 -0.04 1.67 1.30 2abmB1 ARG 75 HG3 -0.44 -0.03 -0.08 -0.04 1.67 1.08 2abmB1 ARG 75 HD2 -0.08 -0.04 -0.02 -0.04 3.22 3.04 2abmB1 ARG 75 HD3 -0.02 0.08 -0.15 -0.04 3.22 3.10 2abmB1 PHE 76 H 0.16 0.18 -0.10 -0.55 8.34 8.03 2abmB1 PHE 76 HA 0.01 0.25 0.83 -0.75 4.62 4.97 2abmB1 PHE 76 HB2 -0.01 0.03 -0.37 -0.04 3.15 2.77 2abmB1 PHE 76 HB3 0.12 -0.08 -0.11 -0.04 3.06 2.95 2abmB1 PHE 76 HD2 0.03 0.03 -0.12 -0.04 7.28 7.17 2abmB1 PHE 76 HE2 -0.32 -0.04 -0.22 -0.04 7.38 6.76 2abmB1 PHE 76 HZ -1.33 -0.04 -0.08 -0.04 7.32 5.83 2abmB1 PRO 77 HA -0.01 0.10 0.58 -0.51 4.44 4.60 2abmB1 PRO 77 HB2 -0.18 -0.14 0.06 -0.04 2.28 1.98 2abmB1 PRO 77 HB3 -0.16 0.14 0.10 -0.04 2.02 2.06 2abmB1 PRO 77 HG2 -0.86 -0.14 0.16 -0.04 2.03 1.16 2abmB1 PRO 77 HG3 -0.39 0.12 0.09 -0.04 2.03 1.81 2abmB1 PRO 77 HD2 -1.33 0.15 0.22 -0.04 3.68 2.68 2abmB1 PRO 77 HD3 -0.31 0.24 0.09 -0.04 3.65 3.63 2abmB1 ALA 78 H 0.22 0.25 0.21 -0.55 8.40 8.54 2abmB1 ALA 78 HA 0.00 0.07 0.35 -0.75 4.34 4.01 2abmB1 ALA 78 HB3 0.19 0.04 0.10 -0.04 1.41 1.71 2abmB1 LYS 79 H -0.01 0.08 -0.30 -0.55 8.42 7.64 2abmB1 LYS 79 HA -0.00 0.08 0.39 -0.75 4.32 4.03 2abmB1 LYS 79 HB2 -0.01 0.05 0.00 -0.04 1.87 1.87 2abmB1 LYS 79 HB3 -0.01 0.03 0.08 -0.04 1.79 1.86 2abmB1 LYS 79 HG2 -0.07 -0.12 -0.01 -0.04 1.46 1.21 2abmB1 LYS 79 HG3 -0.09 0.00 0.00 -0.04 1.46 1.33 2abmB1 LYS 79 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.65 2abmB1 LYS 79 HD3 -0.02 0.02 0.02 -0.04 1.68 1.65 2abmB1 LYS 79 HE2 -0.08 -0.01 0.03 -0.04 2.99 2.88 2abmB1 LYS 79 HE3 -0.09 0.01 0.02 -0.04 2.99 2.89 2abmB1 GLU 80 H -0.14 0.24 -0.22 -0.55 8.60 7.94 2abmB1 GLU 80 HA 0.08 0.07 0.48 -0.75 4.29 4.16 2abmB1 GLU 80 HB2 -0.54 0.16 0.06 -0.04 2.09 1.74 2abmB1 GLU 80 HB3 0.12 -0.05 0.10 -0.04 1.99 2.13 2abmB1 GLU 80 HG2 0.02 -0.00 -0.00 -0.04 2.34 2.32 2abmB1 GLU 80 HG3 -0.12 -0.07 0.01 -0.04 2.34 2.12 2abmB1 VAL 81 H 0.08 0.35 -0.43 -0.55 8.24 7.69 2abmB1 VAL 81 HA 0.31 0.03 0.29 -0.75 4.13 4.00 2abmB1 VAL 81 HB -0.06 0.09 0.15 -0.04 2.12 2.25 2abmB1 VAL 81 HG13 -0.06 -0.02 -0.17 -0.04 0.97 0.68 2abmB1 VAL 81 HG23 0.10 0.03 -0.05 -0.04 0.95 0.99 2abmB1 VAL 82 H 0.03 0.31 -0.05 -0.55 8.24 7.98 2abmB1 VAL 82 HA 0.06 -0.00 0.30 -0.75 4.13 3.74 2abmB1 VAL 82 HB -0.00 0.03 0.10 -0.04 2.12 2.21 2abmB1 VAL 82 HG13 0.03 0.05 -0.03 -0.04 0.97 0.98 2abmB1 VAL 82 HG23 0.02 -0.00 -0.03 -0.04 0.95 0.90 2abmB1 GLY 83 H 0.13 0.19 -0.47 -0.55 8.43 7.73 2abmB1 GLY 83 HA2 0.09 0.05 0.44 -0.51 4.01 4.08 2abmB1 GLY 83 HA3 0.15 0.08 0.28 -0.51 4.01 4.01 2abmB1 TYR 84 H 0.43 0.57 0.02 -0.55 8.29 8.76 2abmB1 TYR 84 HA 0.03 -0.01 0.38 -0.75 4.56 4.21 2abmB1 TYR 84 HB2 0.10 0.24 0.20 -0.04 3.06 3.56 2abmB1 TYR 84 HB3 0.02 -0.12 -0.07 -0.04 2.98 2.77 2abmB1 TYR 84 HD2 -0.05 -0.06 0.03 -0.04 7.15 7.03 2abmB1 TYR 84 HE2 -0.43 0.02 0.02 -0.04 6.85 6.42 2abmB1 VAL 85 H 0.20 0.51 -0.16 -0.55 8.24 8.24 2abmB1 VAL 85 HA 0.17 -0.08 0.38 -0.75 4.13 3.85 2abmB1 VAL 85 HB 0.14 0.15 0.07 -0.04 2.12 2.43 2abmB1 VAL 85 HG13 0.30 -0.02 -0.09 -0.04 0.97 1.12 2abmB1 VAL 85 HG23 0.15 0.05 0.01 -0.04 0.95 1.11 2abmB1 ILE 86 H 0.11 0.49 -0.17 -0.55 8.25 8.13 2abmB1 ILE 86 HA 0.09 -0.01 0.38 -0.75 4.18 3.89 2abmB1 ILE 86 HB 0.06 0.23 0.23 -0.04 1.89 2.37 2abmB1 ILE 86 HG12 0.04 -0.01 0.04 -0.04 1.49 1.52 2abmB1 ILE 86 HG13 0.05 -0.05 0.05 -0.04 1.21 1.22 2abmB1 ILE 86 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.77 2abmB1 ILE 86 HD13 0.06 0.11 0.07 -0.04 0.88 1.07 2abmB1 ALA 87 H 0.04 0.45 -0.18 -0.55 8.40 8.17 2abmB1 ALA 87 HA -0.04 0.02 0.38 -0.75 4.34 3.95 2abmB1 ALA 87 HB3 -0.11 0.06 0.12 -0.04 1.41 1.44 2abmB1 GLN 88 H 0.05 0.64 -0.03 -0.55 8.47 8.59 2abmB1 GLN 88 HA 0.07 0.06 0.35 -0.75 4.36 4.09 2abmB1 GLN 88 HB2 0.12 0.05 0.09 -0.04 2.15 2.36 2abmB1 GLN 88 HB3 0.12 -0.06 -0.09 -0.04 2.02 1.95 2abmB1 GLN 88 HG2 0.13 -0.03 0.00 -0.04 2.40 2.46 2abmB1 GLN 88 HG3 0.08 0.53 0.10 -0.04 2.39 3.07 2abmB1 GLN 88 HE21 0.14 -0.06 -0.50 -0.04 6.97 6.51 2abmB1 GLN 88 HE22 0.15 0.08 -0.14 -0.04 7.69 7.74 2abmB1 VAL 89 H 0.13 0.73 -0.08 -0.55 8.24 8.46 2abmB1 VAL 89 HA 0.13 -0.02 0.44 -0.75 4.13 3.93 2abmB1 VAL 89 HB 0.16 0.12 0.13 -0.04 2.12 2.48 2abmB1 VAL 89 HG13 0.19 -0.01 -0.10 -0.04 0.97 1.01 2abmB1 VAL 89 HG23 0.34 0.01 0.03 -0.04 0.95 1.29 2abmB1 VAL 90 H 0.08 0.61 -0.12 -0.55 8.24 8.26 2abmB1 VAL 90 HA 0.09 0.00 0.51 -0.75 4.13 3.97 2abmB1 VAL 90 HB 0.02 0.16 0.22 -0.04 2.12 2.48 2abmB1 VAL 90 HG13 0.02 -0.02 -0.10 -0.04 0.97 0.83 2abmB1 VAL 90 HG23 0.05 -0.00 0.06 -0.04 0.95 1.02 2abmB1 GLY 91 H 0.05 0.66 0.00 -0.55 8.43 8.59 2abmB1 GLY 91 HA2 0.11 -0.00 0.42 -0.51 4.01 4.03 2abmB1 GLY 91 HA3 0.09 0.16 0.40 -0.51 4.01 4.15 2abmB1 GLY 92 H 0.11 0.54 -0.22 -0.55 8.43 8.32 2abmB1 GLY 92 HA2 0.06 -0.00 0.37 -0.51 4.01 3.93 2abmB1 GLY 92 HA3 0.09 0.10 0.29 -0.51 4.01 3.98 2abmB1 ILE 93 H 0.14 0.61 -0.02 -0.55 8.25 8.43 2abmB1 ILE 93 HA 0.24 0.03 0.45 -0.75 4.18 4.14 2abmB1 ILE 93 HB 0.14 0.08 0.21 -0.04 1.89 2.29 2abmB1 ILE 93 HG12 0.16 -0.05 0.06 -0.04 1.49 1.62 2abmB1 ILE 93 HG13 0.14 0.41 0.21 -0.04 1.21 1.93 2abmB1 ILE 93 HG23 0.20 -0.01 -0.07 -0.04 0.93 1.01 2abmB1 ILE 93 HD13 0.10 -0.03 -0.03 -0.04 0.88 0.87 2abmB1 VAL 94 H 0.19 0.59 -0.15 -0.55 8.24 8.32 2abmB1 VAL 94 HA 0.21 -0.02 0.36 -0.75 4.13 3.94 2abmB1 VAL 94 HB 0.39 0.16 0.14 -0.04 2.12 2.77 2abmB1 VAL 94 HG13 0.29 -0.03 -0.06 -0.04 0.97 1.13 2abmB1 VAL 94 HG23 0.12 0.09 0.07 -0.04 0.95 1.18 2abmB1 ALA 95 H 0.14 0.44 -0.29 -0.55 8.40 8.15 2abmB1 ALA 95 HA -0.31 -0.02 0.49 -0.75 4.34 3.76 2abmB1 ALA 95 HB3 -0.42 0.02 0.20 -0.04 1.41 1.17 2abmB1 ALA 96 H 0.03 0.60 0.05 -0.55 8.40 8.53 2abmB1 ALA 96 HA -0.08 -0.01 0.29 -0.75 4.34 3.79 2abmB1 ALA 96 HB3 0.17 0.00 -0.03 -0.04 1.41 1.51 2abmB1 ALA 97 H 0.03 0.68 -0.29 -0.55 8.40 8.28 2abmB1 ALA 97 HA -0.50 -0.01 0.33 -0.75 4.34 3.41 2abmB1 ALA 97 HB3 0.20 0.06 0.09 -0.04 1.41 1.71 2abmB1 LEU 98 H 0.14 0.51 -0.01 -0.55 8.37 8.46 2abmB1 LEU 98 HA 0.12 0.02 0.52 -0.75 4.35 4.26 2abmB1 LEU 98 HB2 0.36 0.08 0.21 -0.04 1.64 2.25 2abmB1 LEU 98 HB3 0.30 -0.04 -0.00 -0.04 1.64 1.85 2abmB1 LEU 98 HG 0.24 0.10 0.11 -0.04 1.64 2.05 2abmB1 LEU 98 HD13 0.37 -0.01 0.00 -0.04 0.93 1.24 2abmB1 LEU 98 HD23 0.13 -0.02 0.01 -0.04 0.89 0.98 2abmB1 LEU 99 H 0.08 0.77 0.07 -0.55 8.37 8.74 2abmB1 LEU 99 HA -0.22 -0.03 0.37 -0.75 4.35 3.71 2abmB1 LEU 99 HB2 -0.43 -0.04 0.04 -0.04 1.64 1.17 2abmB1 LEU 99 HB3 -0.10 0.09 0.05 -0.04 1.64 1.65 2abmB1 LEU 99 HG -0.06 0.00 -0.26 -0.04 1.64 1.29 2abmB1 LEU 99 HD13 -0.44 -0.00 0.01 -0.04 0.93 0.46 2abmB1 LEU 99 HD23 -0.46 0.03 -0.29 -0.04 0.89 0.14 2abmB1 TYR 100 H 0.06 0.62 -0.50 -0.55 8.29 7.92 2abmB1 TYR 100 HA -0.06 -0.03 0.42 -0.75 4.56 4.14 2abmB1 TYR 100 HB2 -0.67 0.07 0.10 -0.04 3.06 2.52 2abmB1 TYR 100 HB3 -0.30 0.28 0.21 -0.04 2.98 3.13 2abmB1 TYR 100 HD2 -0.44 0.03 -0.02 -0.04 7.15 6.67 2abmB1 TYR 100 HE2 -0.06 -0.08 0.02 -0.04 6.85 6.69 2abmB1 LEU 101 H 0.05 0.40 -0.03 -0.55 8.37 8.24 2abmB1 LEU 101 HA -0.10 -0.03 0.39 -0.75 4.35 3.85 2abmB1 LEU 101 HB2 0.08 -0.02 0.19 -0.04 1.64 1.84 2abmB1 LEU 101 HB3 0.04 0.17 0.29 -0.04 1.64 2.11 2abmB1 LEU 101 HG -0.00 0.01 -0.26 -0.04 1.64 1.34 2abmB1 LEU 101 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2abmB1 LEU 101 HD23 0.06 -0.02 -0.01 -0.04 0.89 0.88 2abmB1 ILE 102 H -0.09 0.56 -0.21 -0.55 8.25 7.97 2abmB1 ILE 102 HA -0.09 0.03 0.47 -0.75 4.18 3.82 2abmB1 ILE 102 HB -0.15 0.08 0.10 -0.04 1.89 1.88 2abmB1 ILE 102 HG12 0.02 -0.04 -0.04 -0.04 1.49 1.39 2abmB1 ILE 102 HG13 0.03 0.16 -0.08 -0.04 1.21 1.28 2abmB1 ILE 102 HG23 -0.11 -0.01 -0.11 -0.04 0.93 0.65 2abmB1 ILE 102 HD13 0.12 -0.03 -0.10 -0.04 0.88 0.84 2abmB1 ALA 103 H -0.33 0.60 -0.03 -0.55 8.40 8.09 2abmB1 ALA 103 HA -0.39 0.04 0.51 -0.75 4.34 3.75 2abmB1 ALA 103 HB3 -0.80 0.01 0.10 -0.04 1.41 0.69 2abmB1 SER 104 H -0.57 0.42 -0.30 -0.55 8.46 7.46 2abmB1 SER 104 HA -0.25 0.02 0.37 -0.75 4.49 3.88 2abmB1 SER 104 HB2 -0.23 0.14 0.03 -0.04 3.95 3.85 2abmB1 SER 104 HB3 -0.12 -0.10 0.08 -0.04 3.93 3.75 2abmB1 GLY 105 H -0.22 0.28 -0.70 -0.55 8.43 7.25 2abmB1 GLY 105 HA2 -0.07 -0.01 0.43 -0.51 4.01 3.85 2abmB1 GLY 105 HA3 -0.09 0.01 0.26 -0.51 4.01 3.69 2abmB1 LYS 106 H -0.16 0.34 -0.22 -0.55 8.42 7.84 2abmB1 LYS 106 HA -0.03 -0.04 0.57 -0.75 4.32 4.07 2abmB1 LYS 106 HB2 -0.05 -0.06 0.10 -0.04 1.87 1.82 2abmB1 LYS 106 HB3 -0.07 0.15 0.10 -0.04 1.79 1.93 2abmB1 LYS 106 HG2 0.01 0.22 -0.21 -0.04 1.46 1.44 2abmB1 LYS 106 HG3 0.00 -0.13 0.08 -0.04 1.46 1.37 2abmB1 LYS 106 HD2 0.04 -0.05 0.05 -0.04 1.69 1.70 2abmB1 LYS 106 HD3 0.02 0.03 0.03 -0.04 1.68 1.73 2abmB1 LYS 106 HE2 -0.01 0.10 0.04 -0.04 2.99 3.08 2abmB1 LYS 106 HE3 0.00 -0.07 0.05 -0.04 2.99 2.93 2abmB1 THR 107 H -0.00 0.04 0.16 -0.55 8.28 7.93 2abmB1 THR 107 HA 0.02 0.04 0.40 -0.75 4.39 4.10 2abmB1 THR 107 HB 0.01 0.01 0.12 -0.04 4.32 4.42 2abmB1 THR 107 HG23 0.00 -0.00 0.13 -0.04 1.22 1.31 2abmB1 GLY 108 H 0.05 0.07 0.15 -0.55 8.43 8.15 2abmB1 GLY 108 HA2 0.04 -0.08 0.39 -0.51 4.01 3.85 2abmB1 GLY 108 HA3 0.04 0.07 0.56 -0.51 4.01 4.17 2abmB1 PHE 109 H 0.09 0.18 0.13 -0.55 8.34 8.18 2abmB1 PHE 109 HA -0.00 0.07 0.56 -0.75 4.62 4.49 2abmB1 PHE 109 HB2 -0.03 0.23 -0.12 -0.04 3.15 3.19 2abmB1 PHE 109 HB3 -0.06 0.05 -0.07 -0.04 3.06 2.93 2abmB1 PHE 109 HD2 -0.08 0.03 -0.07 -0.04 7.28 7.12 2abmB1 PHE 109 HE2 -0.29 0.02 -0.05 -0.04 7.38 7.03 2abmB1 PHE 109 HZ -0.36 0.02 -0.01 -0.04 7.32 6.93 2abmB1 ASP 110 H -0.42 0.24 -0.01 -0.55 8.40 7.66 2abmB1 ASP 110 HA -0.44 0.22 0.87 -0.75 4.63 4.53 2abmB1 ASP 110 HB2 -0.12 0.09 -0.10 -0.04 2.71 2.53 2abmB1 ASP 110 HB3 -0.13 -0.09 0.17 -0.04 2.70 2.61 2abmB1 ALA 111 H -0.77 0.28 0.05 -0.55 8.40 7.42 2abmB1 ALA 111 HA -0.26 0.01 0.30 -0.75 4.34 3.65 2abmB1 ALA 111 HB3 -0.17 0.05 0.10 -0.04 1.41 1.35 2abmB1 ALA 112 H -0.14 0.02 -0.30 -0.55 8.40 7.43 2abmB1 ALA 112 HA -0.07 0.14 0.46 -0.75 4.34 4.12 2abmB1 ALA 112 HB3 -0.05 -0.02 0.11 -0.04 1.41 1.41 2abmB1 ALA 113 H -0.04 0.03 0.01 -0.55 8.40 7.86 2abmB1 ALA 113 HA 0.09 0.03 0.33 -0.75 4.34 4.03 2abmB1 ALA 113 HB3 0.00 -0.01 0.08 -0.04 1.41 1.45 2abmB1 SER 114 H -0.05 0.91 -0.24 -0.55 8.46 8.53 2abmB1 SER 114 HA 0.09 0.07 0.48 -0.75 4.49 4.38 2abmB1 SER 114 HB2 0.14 -0.02 0.07 -0.04 3.95 4.11 2abmB1 SER 114 HB3 -0.01 -0.12 0.03 -0.04 3.93 3.79 2abmB1 GLY 115 H 0.12 0.61 -0.28 -0.55 8.43 8.34 2abmB1 GLY 115 HA2 0.24 -0.03 0.38 -0.51 4.01 4.09 2abmB1 GLY 115 HA3 0.34 0.10 0.65 -0.51 4.01 4.59 2abmB1 PHE 116 H 0.26 0.09 -0.69 -0.55 8.34 7.45 2abmB1 PHE 116 HA 0.12 0.02 0.25 -0.75 4.62 4.25 2abmB1 PHE 116 HB2 0.08 0.04 -0.16 -0.04 3.15 3.07 2abmB1 PHE 116 HB3 0.04 0.13 -0.00 -0.04 3.06 3.18 2abmB1 PHE 116 HD2 0.22 0.06 0.02 -0.04 7.28 7.53 2abmB1 PHE 116 HE2 -0.01 0.02 -0.06 -0.04 7.38 7.29 2abmB1 PHE 116 HZ -0.05 0.05 -0.18 -0.04 7.32 7.09 2abmB1 ALA 117 H 0.12 0.14 -0.20 -0.55 8.40 7.92 2abmB1 ALA 117 HA 0.06 0.04 0.21 -0.75 4.34 3.89 2abmB1 ALA 117 HB3 -0.12 0.03 -0.02 -0.04 1.41 1.26 2abmB1 SER 118 H 0.08 0.22 -0.54 -0.55 8.46 7.67 2abmB1 SER 118 HA -0.07 0.04 0.50 -0.75 4.49 4.20 2abmB1 SER 118 HB2 -0.29 -0.02 -0.00 -0.04 3.95 3.60 2abmB1 SER 118 HB3 -0.28 -0.08 0.02 -0.04 3.93 3.55 2abmB1 ASN 119 H -0.19 0.03 0.15 -0.55 8.53 7.98 2abmB1 ASN 119 HA -0.16 0.33 0.71 -0.75 4.76 4.88 2abmB1 ASN 119 HB2 -1.09 -0.13 0.06 -0.04 2.88 1.68 2abmB1 ASN 119 HB3 -1.47 -0.05 -0.04 -0.04 2.79 1.19 2abmB1 ASN 119 HD21 -0.30 0.50 -0.86 -0.04 7.03 6.33 2abmB1 ASN 119 HD22 -0.32 0.18 -0.53 -0.04 7.74 7.02 2abmB1 GLY 120 H 0.06 0.54 0.24 -0.55 8.43 8.72 2abmB1 GLY 120 HA2 0.57 -0.02 0.44 -0.51 4.01 4.50 2abmB1 GLY 120 HA3 0.30 0.08 0.18 -0.51 4.01 4.05 2abmB1 TYR 121 H -0.52 0.17 0.07 -0.55 8.29 7.46 2abmB1 TYR 121 HA -0.00 0.32 0.64 -0.75 4.56 4.76 2abmB1 TYR 121 HB2 -0.17 -0.08 -0.04 -0.04 3.06 2.74 2abmB1 TYR 121 HB3 -0.19 0.05 -0.16 -0.04 2.98 2.65 2abmB1 TYR 121 HD2 -0.33 -0.01 -0.22 -0.04 7.15 6.54 2abmB1 TYR 121 HE2 -0.31 0.04 -0.01 -0.04 6.85 6.53 2abmB1 GLY 122 H 0.12 0.41 0.05 -0.55 8.43 8.45 2abmB1 GLY 122 HA2 -0.00 0.15 0.29 -0.51 4.01 3.94 2abmB1 GLY 122 HA3 -0.03 -0.08 0.42 -0.51 4.01 3.81 2abmB1 GLU 123 H -0.27 0.08 0.22 -0.55 8.60 8.09 2abmB1 GLU 123 HA -0.28 0.10 0.38 -0.75 4.29 3.74 2abmB1 GLU 123 HB2 -0.68 -0.05 0.12 -0.04 2.09 1.45 2abmB1 GLU 123 HB3 -0.63 0.06 0.03 -0.04 1.99 1.41 2abmB1 GLU 123 HG2 -0.19 -0.08 0.09 -0.04 2.34 2.12 2abmB1 GLU 123 HG3 -0.21 -0.01 0.05 -0.04 2.34 2.14 2abmB1 HIS 124 H -0.51 0.36 -0.39 -0.55 8.41 7.32 2abmB1 HIS 124 HA -0.58 0.28 0.69 -0.75 4.63 4.26 2abmB1 HIS 124 HB2 -0.81 -0.11 -0.02 -0.04 3.26 2.28 2abmB1 HIS 124 HB3 -2.11 0.06 -0.01 -0.04 3.20 1.11 2abmB1 HIS 124 HD2 -0.35 -0.02 -0.02 -0.04 6.97 6.54 2abmB1 HIS 124 HE1 -0.44 0.03 -0.07 -0.04 7.75 7.22 2abmB1 SER 125 H -0.16 0.42 -0.69 -0.55 8.46 7.48 2abmB1 SER 125 HA 0.01 0.29 0.57 -0.75 4.49 4.61 2abmB1 SER 125 HB2 0.08 -0.21 0.09 -0.04 3.95 3.87 2abmB1 SER 125 HB3 0.02 0.11 0.15 -0.04 3.93 4.17 2abmB1 PRO 126 HA 0.06 0.04 0.35 -0.51 4.44 4.38 2abmB1 PRO 126 HB2 0.04 0.06 0.20 -0.04 2.28 2.54 2abmB1 PRO 126 HB3 0.13 -0.06 0.06 -0.04 2.02 2.12 2abmB1 PRO 126 HG2 -0.08 0.12 0.03 -0.04 2.03 2.06 2abmB1 PRO 126 HG3 0.03 0.02 0.01 -0.04 2.03 2.06 2abmB1 PRO 126 HD2 0.01 0.21 -0.15 -0.04 3.68 3.70 2abmB1 PRO 126 HD3 0.01 0.17 0.07 -0.04 3.65 3.86 2abmB1 GLY 127 H 0.19 0.74 0.03 -0.55 8.43 8.84 2abmB1 GLY 127 HA2 0.08 0.15 0.69 -0.51 4.01 4.42 2abmB1 GLY 127 HA3 0.27 -0.08 0.27 -0.51 4.01 3.95 2abmB1 GLY 128 H 0.03 0.52 -0.49 -0.55 8.43 7.95 2abmB1 GLY 128 HA2 -0.07 0.22 0.28 -0.51 4.01 3.93 2abmB1 GLY 128 HA3 -0.10 0.02 0.39 -0.51 4.01 3.82 2abmB1 TYR 129 H 0.22 0.10 -0.07 -0.55 8.29 7.99 2abmB1 TYR 129 HA -0.01 0.11 0.56 -0.75 4.56 4.47 2abmB1 TYR 129 HB2 0.00 0.07 0.09 -0.04 3.06 3.19 2abmB1 TYR 129 HB3 0.00 -0.09 0.01 -0.04 2.98 2.87 2abmB1 TYR 129 HD2 -0.01 -0.03 -0.09 -0.04 7.15 6.98 2abmB1 TYR 129 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 2abmB1 SER 130 H 0.09 0.12 0.18 -0.55 8.46 8.29 2abmB1 SER 130 HA 0.04 0.17 0.53 -0.75 4.49 4.47 2abmB1 SER 130 HB2 0.02 -0.01 0.20 -0.04 3.95 4.11 2abmB1 SER 130 HB3 0.01 0.19 0.17 -0.04 3.93 4.26 2abmB1 MET 131 H 0.02 0.23 0.19 -0.55 8.47 8.37 2abmB1 MET 131 HA -0.25 0.11 0.47 -0.75 4.52 4.09 2abmB1 MET 131 HB2 -0.15 0.05 0.10 -0.04 2.15 2.12 2abmB1 MET 131 HB3 -0.10 0.02 0.15 -0.04 2.03 2.06 2abmB1 MET 131 HG2 -0.26 0.00 -0.18 -0.04 2.63 2.15 2abmB1 MET 131 HG3 -1.39 -0.01 0.03 -0.04 2.56 1.15 2abmB1 MET 131 HE3 0.04 0.01 0.00 -0.04 2.10 2.10 2abmB1 LEU 132 H -0.01 0.11 -0.08 -0.55 8.37 7.84 2abmB1 LEU 132 HA 0.01 0.10 0.35 -0.75 4.35 4.06 2abmB1 LEU 132 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 2abmB1 LEU 132 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 2abmB1 LEU 132 HG 0.02 0.01 -0.20 -0.04 1.64 1.43 2abmB1 LEU 132 HD13 0.02 0.01 0.03 -0.04 0.93 0.94 2abmB1 LEU 132 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2abmB1 SER 133 H 0.04 0.03 -0.31 -0.55 8.46 7.68 2abmB1 SER 133 HA 0.04 0.08 0.38 -0.75 4.49 4.23 2abmB1 SER 133 HB2 0.14 -0.02 0.08 -0.04 3.95 4.10 2abmB1 SER 133 HB3 0.11 0.06 -0.06 -0.04 3.93 4.00 2abmB1 ALA 134 H 0.02 0.37 -0.33 -0.55 8.40 7.92 2abmB1 ALA 134 HA 0.05 -0.02 0.35 -0.75 4.34 3.97 2abmB1 ALA 134 HB3 -0.03 0.04 0.07 -0.04 1.41 1.44 2abmB1 LEU 135 H 0.08 0.89 0.00 -0.55 8.37 8.80 2abmB1 LEU 135 HA 0.12 -0.06 0.28 -0.75 4.35 3.93 2abmB1 LEU 135 HB2 0.11 0.07 0.15 -0.04 1.64 1.93 2abmB1 LEU 135 HB3 0.04 0.11 0.15 -0.04 1.64 1.89 2abmB1 LEU 135 HG 0.00 -0.05 0.03 -0.04 1.64 1.59 2abmB1 LEU 135 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.91 2abmB1 LEU 135 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.70 2abmB1 VAL 136 H 0.02 0.55 -0.19 -0.55 8.24 8.08 2abmB1 VAL 136 HA -0.01 -0.02 0.32 -0.75 4.13 3.67 2abmB1 VAL 136 HB 0.00 0.05 0.13 -0.04 2.12 2.26 2abmB1 VAL 136 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 2abmB1 VAL 136 HG23 0.01 0.11 0.05 -0.04 0.95 1.08 2abmB1 VAL 137 H -0.01 0.55 0.03 -0.55 8.24 8.25 2abmB1 VAL 137 HA -0.04 0.01 0.40 -0.75 4.13 3.76 2abmB1 VAL 137 HB -0.07 -0.05 -0.02 -0.04 2.12 1.94 2abmB1 VAL 137 HG13 -0.09 0.02 0.06 -0.04 0.97 0.92 2abmB1 VAL 137 HG23 -0.04 -0.01 0.20 -0.04 0.95 1.06 2abmB1 GLU 138 H 0.01 0.41 -0.02 -0.55 8.60 8.46 2abmB1 GLU 138 HA -0.03 -0.08 0.25 -0.75 4.29 3.67 2abmB1 GLU 138 HB2 -0.00 0.23 0.03 -0.04 2.09 2.31 2abmB1 GLU 138 HB3 -0.06 -0.08 -0.12 -0.04 1.99 1.69 2abmB1 GLU 138 HG2 0.17 0.05 0.02 -0.04 2.34 2.54 2abmB1 GLU 138 HG3 0.32 0.01 -0.07 -0.04 2.34 2.55 2abmB1 LEU 139 H -0.05 0.74 -0.20 -0.55 8.37 8.32 2abmB1 LEU 139 HA -0.05 -0.05 0.39 -0.75 4.35 3.89 2abmB1 LEU 139 HB2 -0.05 0.28 0.14 -0.04 1.64 1.97 2abmB1 LEU 139 HB3 -0.03 0.02 0.15 -0.04 1.64 1.74 2abmB1 LEU 139 HG -0.03 -0.02 -0.03 -0.04 1.64 1.52 2abmB1 LEU 139 HD13 -0.07 -0.02 0.04 -0.04 0.93 0.84 2abmB1 LEU 139 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.77 2abmB1 VAL 140 H -0.02 0.67 0.14 -0.55 8.24 8.48 2abmB1 VAL 140 HA -0.01 -0.02 0.42 -0.75 4.13 3.77 2abmB1 VAL 140 HB -0.02 0.06 0.22 -0.04 2.12 2.34 2abmB1 VAL 140 HG13 -0.00 -0.02 -0.12 -0.04 0.97 0.78 2abmB1 VAL 140 HG23 -0.01 0.05 0.09 -0.04 0.95 1.05 2abmB1 LEU 141 H -0.03 0.75 0.02 -0.55 8.37 8.56 2abmB1 LEU 141 HA 0.00 0.02 0.48 -0.75 4.35 4.11 2abmB1 LEU 141 HB2 -0.07 0.03 -0.06 -0.04 1.64 1.50 2abmB1 LEU 141 HB3 -0.07 -0.03 0.08 -0.04 1.64 1.57 2abmB1 LEU 141 HG -0.04 0.06 0.05 -0.04 1.64 1.67 2abmB1 LEU 141 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.73 2abmB1 LEU 141 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.79 2abmB1 SER 142 H -0.01 0.49 -0.49 -0.55 8.46 7.91 2abmB1 SER 142 HA 0.08 0.09 0.69 -0.75 4.49 4.59 2abmB1 SER 142 HB2 -0.01 0.18 0.27 -0.04 3.95 4.36 2abmB1 SER 142 HB3 0.02 -0.04 0.08 -0.04 3.93 3.95 2abmB1 ALA 143 H 0.01 0.56 0.11 -0.55 8.40 8.53 2abmB1 ALA 143 HA 0.00 0.05 0.38 -0.75 4.34 4.03 2abmB1 ALA 143 HB3 -0.00 0.02 0.12 -0.04 1.41 1.51 2abmB1 GLY 144 H 0.03 0.62 -0.12 -0.55 8.43 8.42 2abmB1 GLY 144 HA2 0.03 0.04 0.38 -0.51 4.01 3.95 2abmB1 GLY 144 HA3 0.05 0.08 0.28 -0.51 4.01 3.91 2abmB1 PHE 145 H 0.18 0.47 -0.26 -0.55 8.34 8.17 2abmB1 PHE 145 HA -0.01 0.00 0.33 -0.75 4.62 4.19 2abmB1 PHE 145 HB2 -0.02 0.20 0.22 -0.04 3.15 3.50 2abmB1 PHE 145 HB3 -0.03 0.03 0.19 -0.04 3.06 3.21 2abmB1 PHE 145 HD2 -0.01 -0.02 -0.02 -0.04 7.28 7.19 2abmB1 PHE 145 HE2 0.00 0.05 -0.02 -0.04 7.38 7.37 2abmB1 PHE 145 HZ 0.02 0.02 -0.07 -0.04 7.32 7.25 2abmB1 LEU 146 H 0.06 0.61 -0.19 -0.55 8.37 8.30 2abmB1 LEU 146 HA -0.21 -0.00 0.36 -0.75 4.35 3.75 2abmB1 LEU 146 HB2 -0.01 0.17 0.21 -0.04 1.64 1.97 2abmB1 LEU 146 HB3 -0.07 -0.02 -0.04 -0.04 1.64 1.47 2abmB1 LEU 146 HG 0.01 0.05 0.15 -0.04 1.64 1.80 2abmB1 LEU 146 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 2abmB1 LEU 146 HD23 0.00 -0.02 -0.08 -0.04 0.89 0.75 2abmB1 LEU 147 H -0.04 0.43 -0.50 -0.55 8.37 7.71 2abmB1 LEU 147 HA -0.14 0.02 0.42 -0.75 4.35 3.89 2abmB1 LEU 147 HB2 -0.02 0.19 0.18 -0.04 1.64 1.95 2abmB1 LEU 147 HB3 0.00 0.08 0.22 -0.04 1.64 1.91 2abmB1 LEU 147 HG 0.11 -0.04 0.04 -0.04 1.64 1.72 2abmB1 LEU 147 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.89 2abmB1 LEU 147 HD23 0.08 -0.02 -0.20 -0.04 0.89 0.71 2abmB1 VAL 148 H -0.04 0.74 0.07 -0.55 8.24 8.47 2abmB1 VAL 148 HA -0.04 -0.02 0.36 -0.75 4.13 3.68 2abmB1 VAL 148 HB -0.03 0.14 0.12 -0.04 2.12 2.30 2abmB1 VAL 148 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.74 2abmB1 VAL 148 HG23 0.04 0.03 0.00 -0.04 0.95 0.99 2abmB1 ILE 149 H -0.22 0.55 -0.32 -0.55 8.25 7.71 2abmB1 ILE 149 HA -0.21 -0.03 0.36 -0.75 4.18 3.55 2abmB1 ILE 149 HB -0.23 0.13 0.08 -0.04 1.89 1.83 2abmB1 ILE 149 HG12 -0.55 -0.08 -0.01 -0.04 1.49 0.81 2abmB1 ILE 149 HG13 -0.74 0.34 0.05 -0.04 1.21 0.81 2abmB1 ILE 149 HG23 -0.29 -0.01 -0.07 -0.04 0.93 0.51 2abmB1 ILE 149 HD13 -1.18 -0.04 -0.10 -0.04 0.88 -0.48 2abmB1 HIS 150 H -0.07 0.39 -0.35 -0.55 8.41 7.83 2abmB1 HIS 150 HA -0.28 0.08 0.53 -0.75 4.63 4.20 2abmB1 HIS 150 HB2 -0.60 0.14 0.24 -0.04 3.26 3.01 2abmB1 HIS 150 HB3 -0.96 -0.03 -0.03 -0.04 3.20 2.14 2abmB1 HIS 150 HD2 0.03 0.08 -0.00 -0.04 6.97 7.03 2abmB1 HIS 150 HE1 -0.10 -0.12 -0.24 -0.04 7.75 7.25 2abmB1 GLY 151 H -0.47 0.52 0.05 -0.55 8.43 7.98 2abmB1 GLY 151 HA2 -0.22 0.02 0.40 -0.51 4.01 3.70 2abmB1 GLY 151 HA3 -0.13 0.04 0.31 -0.51 4.01 3.72 2abmB1 ALA 152 H -0.12 0.59 -0.17 -0.55 8.40 8.16 2abmB1 ALA 152 HA 0.00 0.01 0.41 -0.75 4.34 4.02 2abmB1 ALA 152 HB3 -0.04 -0.02 0.07 -0.04 1.41 1.38 2abmB1 THR 153 H -0.13 0.29 -0.60 -0.55 8.28 7.28 2abmB1 THR 153 HA -0.05 0.09 0.78 -0.75 4.39 4.46 2abmB1 THR 153 HB -0.10 -0.09 0.15 -0.04 4.32 4.24 2abmB1 THR 153 HG23 -0.11 -0.05 -0.03 -0.04 1.22 1.00 2abmB1 ASP 154 H -0.04 0.28 -0.36 -0.55 8.40 7.73 2abmB1 ASP 154 HA -0.01 0.04 0.45 -0.75 4.63 4.36 2abmB1 ASP 154 HB2 0.12 0.07 0.17 -0.04 2.71 3.03 2abmB1 ASP 154 HB3 0.12 0.03 0.10 -0.04 2.70 2.90 2abmB1 LYS 155 H -0.15 0.14 0.20 -0.55 8.42 8.06 2abmB1 LYS 155 HA -0.14 0.11 0.39 -0.75 4.32 3.93 2abmB1 LYS 155 HB2 -0.34 -0.01 0.11 -0.04 1.87 1.59 2abmB1 LYS 155 HB3 -0.24 0.03 0.17 -0.04 1.79 1.70 2abmB1 LYS 155 HG2 -0.59 -0.02 0.11 -0.04 1.46 0.91 2abmB1 LYS 155 HG3 -1.93 0.03 -0.12 -0.04 1.46 -0.60 2abmB1 LYS 155 HD2 -0.64 -0.00 0.00 -0.04 1.69 1.01 2abmB1 LYS 155 HD3 -0.50 -0.01 -0.01 -0.04 1.68 1.13 2abmB1 LYS 155 HE2 -0.19 0.01 0.05 -0.04 2.99 2.83 2abmB1 LYS 155 HE3 -0.16 0.03 0.05 -0.04 2.99 2.86 2abmB1 PHE 156 H -0.12 -0.01 -0.38 -0.55 8.34 7.28 2abmB1 PHE 156 HA 0.03 0.15 0.65 -0.75 4.62 4.69 2abmB1 PHE 156 HB2 0.05 0.01 -0.01 -0.04 3.15 3.15 2abmB1 PHE 156 HB3 0.03 -0.01 0.10 -0.04 3.06 3.15 2abmB1 PHE 156 HD2 0.03 0.04 -0.01 -0.04 7.28 7.30 2abmB1 PHE 156 HE2 0.02 0.01 -0.01 -0.04 7.38 7.35 2abmB1 PHE 156 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 2abmB1 ALA 157 H 0.07 0.54 -0.43 -0.55 8.40 8.04 2abmB1 ALA 157 HA 0.11 0.05 0.59 -0.75 4.34 4.34 2abmB1 ALA 157 HB3 0.06 0.05 0.05 -0.04 1.41 1.53 2abmB1 PRO 158 HA 0.16 0.02 0.47 -0.51 4.44 4.57 2abmB1 PRO 158 HB2 0.25 -0.07 0.12 -0.04 2.28 2.53 2abmB1 PRO 158 HB3 0.17 0.02 0.07 -0.04 2.02 2.24 2abmB1 PRO 158 HG2 -0.01 0.00 0.08 -0.04 2.03 2.06 2abmB1 PRO 158 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 2abmB1 PRO 158 HD2 0.08 0.08 0.19 -0.04 3.68 3.98 2abmB1 PRO 158 HD3 0.07 0.15 0.21 -0.04 3.65 4.04 2abmB1 ALA 159 H 0.13 0.13 0.21 -0.55 8.40 8.32 2abmB1 ALA 159 HA 0.06 0.09 0.47 -0.75 4.34 4.21 2abmB1 ALA 159 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 2abmB1 GLY 160 H 0.01 0.20 0.20 -0.55 8.43 8.30 2abmB1 GLY 160 HA2 -0.01 0.02 0.40 -0.51 4.01 3.91 2abmB1 GLY 160 HA3 -0.16 0.19 0.74 -0.51 4.01 4.27 2abmB1 PHE 161 H 0.10 0.37 -0.37 -0.55 8.34 7.89 2abmB1 PHE 161 HA 0.15 0.09 0.50 -0.75 4.62 4.60 2abmB1 PHE 161 HB2 0.05 0.19 0.02 -0.04 3.15 3.36 2abmB1 PHE 161 HB3 0.06 -0.07 0.08 -0.04 3.06 3.09 2abmB1 PHE 161 HD2 0.08 -0.00 -0.13 -0.04 7.28 7.18 2abmB1 PHE 161 HE2 0.05 -0.01 -0.04 -0.04 7.38 7.33 2abmB1 PHE 161 HZ 0.04 -0.02 -0.03 -0.04 7.32 7.27 2abmB1 ALA 162 H 0.06 0.10 -0.30 -0.55 8.40 7.71 2abmB1 ALA 162 HA 0.02 0.04 0.34 -0.75 4.34 3.98 2abmB1 ALA 162 HB3 -0.05 0.07 -0.00 -0.04 1.41 1.39 2abmB1 PRO 163 HA -0.18 0.00 0.31 -0.51 4.44 4.05 2abmB1 PRO 163 HB2 -2.05 0.06 -0.03 -0.04 2.28 0.21 2abmB1 PRO 163 HB3 -0.75 0.05 0.07 -0.04 2.02 1.35 2abmB1 PRO 163 HG2 -0.65 0.09 -0.11 -0.04 2.03 1.31 2abmB1 PRO 163 HG3 -0.30 0.05 -0.09 -0.04 2.03 1.65 2abmB1 PRO 163 HD2 -0.25 0.36 -0.15 -0.04 3.68 3.60 2abmB1 PRO 163 HD3 -0.14 0.07 0.02 -0.04 3.65 3.56 2abmB1 ILE 164 H -0.00 0.33 -0.57 -0.55 8.25 7.46 2abmB1 ILE 164 HA 0.14 0.02 0.55 -0.75 4.18 4.14 2abmB1 ILE 164 HB 0.26 0.18 0.15 -0.04 1.89 2.44 2abmB1 ILE 164 HG12 0.40 -0.03 -0.01 -0.04 1.49 1.80 2abmB1 ILE 164 HG13 0.57 -0.00 -0.02 -0.04 1.21 1.71 2abmB1 ILE 164 HG23 0.16 -0.02 -0.09 -0.04 0.93 0.95 2abmB1 ILE 164 HD13 0.38 -0.00 -0.01 -0.04 0.88 1.21 2abmB1 ALA 165 H 0.08 0.59 0.16 -0.55 8.40 8.68 2abmB1 ALA 165 HA 0.07 -0.00 0.40 -0.75 4.34 4.05 2abmB1 ALA 165 HB3 0.04 0.01 0.12 -0.04 1.41 1.53 2abmB1 ILE 166 H 0.01 0.60 -0.02 -0.55 8.25 8.28 2abmB1 ILE 166 HA 0.09 0.02 0.31 -0.75 4.18 3.84 2abmB1 ILE 166 HB 0.02 -0.01 -0.01 -0.04 1.89 1.85 2abmB1 ILE 166 HG12 -0.05 0.13 -0.04 -0.04 1.49 1.49 2abmB1 ILE 166 HG13 -0.10 0.05 -0.11 -0.04 1.21 1.01 2abmB1 ILE 166 HG23 -0.04 0.01 -0.10 -0.04 0.93 0.75 2abmB1 ILE 166 HD13 -0.17 0.01 -0.08 -0.04 0.88 0.59 2abmB1 GLY 167 H 0.07 0.42 -0.14 -0.55 8.43 8.24 2abmB1 GLY 167 HA2 0.16 0.00 0.46 -0.51 4.01 4.12 2abmB1 GLY 167 HA3 0.12 0.11 0.38 -0.51 4.01 4.11 2abmB1 LEU 168 H 0.10 0.56 -0.24 -0.55 8.37 8.25 2abmB1 LEU 168 HA 0.07 -0.03 0.46 -0.75 4.35 4.11 2abmB1 LEU 168 HB2 0.08 0.42 0.23 -0.04 1.64 2.33 2abmB1 LEU 168 HB3 0.07 -0.08 -0.01 -0.04 1.64 1.58 2abmB1 LEU 168 HG 0.09 -0.02 0.07 -0.04 1.64 1.73 2abmB1 LEU 168 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 2abmB1 LEU 168 HD23 0.06 -0.03 0.03 -0.04 0.89 0.92 2abmB1 ALA 169 H 0.13 0.53 -0.26 -0.55 8.40 8.25 2abmB1 ALA 169 HA 0.09 -0.04 0.47 -0.75 4.34 4.11 2abmB1 ALA 169 HB3 0.23 0.06 0.15 -0.04 1.41 1.81 2abmB1 LEU 170 H 0.14 0.60 -0.08 -0.55 8.37 8.48 2abmB1 LEU 170 HA -0.26 -0.03 0.43 -0.75 4.35 3.73 2abmB1 LEU 170 HB2 -0.17 -0.00 0.08 -0.04 1.64 1.51 2abmB1 LEU 170 HB3 0.03 0.19 0.17 -0.04 1.64 1.99 2abmB1 LEU 170 HG -0.04 -0.01 -0.28 -0.04 1.64 1.26 2abmB1 LEU 170 HD13 -0.34 -0.02 0.00 -0.04 0.93 0.53 2abmB1 LEU 170 HD23 0.03 0.02 -0.14 -0.04 0.89 0.76 2abmB1 THR 171 H 0.04 0.42 -0.19 -0.55 8.28 8.01 2abmB1 THR 171 HA -0.00 0.18 0.43 -0.75 4.39 4.24 2abmB1 THR 171 HB 0.04 0.17 0.19 -0.04 4.32 4.67 2abmB1 THR 171 HG23 0.03 -0.04 -0.26 -0.04 1.22 0.91 2abmB1 LEU 172 H 0.04 0.46 -0.28 -0.55 8.37 8.04 2abmB1 LEU 172 HA 0.03 0.01 0.43 -0.75 4.35 4.06 2abmB1 LEU 172 HB2 0.04 0.03 0.13 -0.04 1.64 1.79 2abmB1 LEU 172 HB3 0.04 0.28 0.28 -0.04 1.64 2.20 2abmB1 LEU 172 HG 0.01 -0.04 -0.20 -0.04 1.64 1.37 2abmB1 LEU 172 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 2abmB1 LEU 172 HD23 0.03 -0.00 0.00 -0.04 0.89 0.88 2abmB1 ILE 173 H -0.01 0.67 0.04 -0.55 8.25 8.40 2abmB1 ILE 173 HA -0.06 -0.05 0.30 -0.75 4.18 3.61 2abmB1 ILE 173 HB -0.16 0.20 0.11 -0.04 1.89 2.00 2abmB1 ILE 173 HG12 -0.07 0.46 0.15 -0.04 1.49 1.99 2abmB1 ILE 173 HG13 -0.33 -0.03 0.02 -0.04 1.21 0.82 2abmB1 ILE 173 HG23 -0.22 -0.05 -0.11 -0.04 0.93 0.51 2abmB1 ILE 173 HD13 -0.00 -0.04 0.07 -0.04 0.88 0.86 2abmB1 HIS 174 H 0.10 0.57 -0.43 -0.55 8.41 8.11 2abmB1 HIS 174 HA -0.17 -0.11 0.38 -0.75 4.63 3.98 2abmB1 HIS 174 HB2 -0.06 0.19 0.17 -0.04 3.26 3.53 2abmB1 HIS 174 HB3 -0.05 -0.05 -0.01 -0.04 3.20 3.04 2abmB1 HIS 174 HD2 -0.18 -0.02 -0.05 -0.04 6.97 6.68 2abmB1 HIS 174 HE1 -0.64 -0.04 -0.06 -0.04 7.75 6.96 2abmB1 LEU 175 H 0.04 0.61 -0.13 -0.55 8.37 8.35 2abmB1 LEU 175 HA 0.04 -0.00 0.47 -0.75 4.35 4.11 2abmB1 LEU 175 HB2 0.02 0.13 0.20 -0.04 1.64 1.95 2abmB1 LEU 175 HB3 0.03 -0.09 0.05 -0.04 1.64 1.59 2abmB1 LEU 175 HG 0.05 0.36 0.08 -0.04 1.64 2.09 2abmB1 LEU 175 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 2abmB1 LEU 175 HD23 0.06 -0.02 0.02 -0.04 0.89 0.91 2abmB1 ILE 176 H -0.04 0.42 -0.25 -0.55 8.25 7.84 2abmB1 ILE 176 HA -0.03 0.15 0.62 -0.75 4.18 4.16 2abmB1 ILE 176 HB -0.07 0.08 0.05 -0.04 1.89 1.91 2abmB1 ILE 176 HG12 -0.01 -0.03 -0.04 -0.04 1.49 1.36 2abmB1 ILE 176 HG13 -0.02 0.11 -0.05 -0.04 1.21 1.21 2abmB1 ILE 176 HG23 -0.05 -0.03 -0.00 -0.04 0.93 0.80 2abmB1 ILE 176 HD13 -0.02 -0.02 -0.09 -0.04 0.88 0.70 2abmB1 SER 177 H -0.14 0.25 -0.11 -0.55 8.46 7.91 2abmB1 SER 177 HA -0.19 0.24 1.04 -0.75 4.49 4.84 2abmB1 SER 177 HB2 -0.20 0.29 0.04 -0.04 3.95 4.04 2abmB1 SER 177 HB3 -0.19 -0.23 -0.06 -0.04 3.93 3.41 2abmB1 ILE 178 H -0.22 0.41 0.04 -0.55 8.25 7.92 2abmB1 ILE 178 HA -0.30 -0.13 0.17 -0.75 4.18 3.16 2abmB1 ILE 178 HB -0.62 0.06 0.03 -0.04 1.89 1.32 2abmB1 ILE 178 HG12 -0.20 0.07 -0.08 -0.04 1.49 1.25 2abmB1 ILE 178 HG13 -0.17 0.19 0.14 -0.04 1.21 1.33 2abmB1 ILE 178 HG23 -0.97 -0.00 -0.11 -0.04 0.93 -0.19 2abmB1 ILE 178 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 2abmB1 PRO 179 HA -0.04 0.09 0.42 -0.51 4.44 4.39 2abmB1 PRO 179 HB2 -0.08 0.01 -0.03 -0.04 2.28 2.14 2abmB1 PRO 179 HB3 0.17 0.04 0.02 -0.04 2.02 2.21 2abmB1 PRO 179 HG2 0.03 0.10 -0.05 -0.04 2.03 2.07 2abmB1 PRO 179 HG3 0.09 0.03 -0.03 -0.04 2.03 2.08 2abmB1 PRO 179 HD2 -0.17 0.12 -0.48 -0.04 3.68 3.12 2abmB1 PRO 179 HD3 -0.22 0.14 -0.12 -0.04 3.65 3.41 2abmB1 VAL 180 H -0.29 0.38 -0.17 -0.55 8.24 7.61 2abmB1 VAL 180 HA -0.28 -0.03 0.46 -0.75 4.13 3.53 2abmB1 VAL 180 HB -0.23 -0.09 0.29 -0.04 2.12 2.05 2abmB1 VAL 180 HG13 -0.14 -0.01 -0.16 -0.04 0.97 0.61 2abmB1 VAL 180 HG23 -0.80 0.02 0.07 -0.04 0.95 0.20 2abmB1 THR 181 H -0.11 0.17 0.13 -0.55 8.28 7.92 2abmB1 THR 181 HA 0.09 0.44 0.99 -0.75 4.39 5.16 2abmB1 THR 181 HB 0.27 0.01 0.10 -0.04 4.32 4.66 2abmB1 THR 181 HG23 0.19 0.00 -0.03 -0.04 1.22 1.34 2abmB1 ASN 182 H -0.16 0.22 -0.17 -0.55 8.53 7.88 2abmB1 ASN 182 HA -0.22 0.09 0.36 -0.75 4.76 4.23 2abmB1 ASN 182 HB2 -0.05 0.02 -0.27 -0.04 2.88 2.55 2abmB1 ASN 182 HB3 -0.10 0.12 0.25 -0.04 2.79 3.01 2abmB1 ASN 182 HD21 0.03 -0.13 -0.13 -0.04 7.03 6.76 2abmB1 ASN 182 HD22 -0.03 0.09 -0.39 -0.04 7.74 7.37 2abmB1 THR 183 H -0.20 -0.17 -0.63 -0.55 8.28 6.73 2abmB1 THR 183 HA -0.28 -0.17 0.15 -0.75 4.39 3.34 2abmB1 THR 183 HB -0.96 0.21 -0.01 -0.04 4.32 3.52 2abmB1 THR 183 HG23 -0.72 0.02 -0.34 -0.04 1.22 0.13 2abmB1 SER 184 H -0.18 -0.04 -0.07 -0.55 8.46 7.62 2abmB1 SER 184 HA -0.30 0.27 0.71 -0.75 4.49 4.42 2abmB1 SER 184 HB2 -0.51 0.12 0.02 -0.04 3.95 3.54 2abmB1 SER 184 HB3 0.08 -0.09 0.15 -0.04 3.93 4.03 2abmB1 VAL 185 H -0.04 0.11 0.07 -0.55 8.24 7.84 2abmB1 VAL 185 HA -0.07 0.01 0.30 -0.75 4.13 3.61 2abmB1 VAL 185 HB -0.23 -0.10 -0.49 -0.04 2.12 1.26 2abmB1 VAL 185 HG13 -0.31 0.12 -0.04 -0.04 0.97 0.70 2abmB1 VAL 185 HG23 -0.09 0.03 -0.09 -0.04 0.95 0.75 2abmB1 ASN 186 H -0.15 0.00 -1.06 -0.55 8.53 6.78 2abmB1 ASN 186 HA -0.08 0.05 0.69 -0.75 4.76 4.67 2abmB1 ASN 186 HB2 -0.07 0.21 -0.08 -0.04 2.88 2.91 2abmB1 ASN 186 HB3 -0.12 0.06 0.13 -0.04 2.79 2.82 2abmB1 ASN 186 HD21 0.10 0.45 0.37 -0.04 7.03 7.91 2abmB1 ASN 186 HD22 0.08 0.12 0.05 -0.04 7.74 7.95 2abmB1 PRO 187 HA -0.62 0.25 0.53 -0.51 4.44 4.09 2abmB1 PRO 187 HB2 -1.21 -0.06 0.09 -0.04 2.28 1.06 2abmB1 PRO 187 HB3 -1.86 0.09 0.20 -0.04 2.02 0.40 2abmB1 PRO 187 HG2 -0.17 0.04 0.04 -0.04 2.03 1.90 2abmB1 PRO 187 HG3 -0.25 0.23 0.08 -0.04 2.03 2.05 2abmB1 PRO 187 HD2 -0.18 -0.24 0.22 -0.04 3.68 3.43 2abmB1 PRO 187 HD3 -0.13 0.23 -0.04 -0.04 3.65 3.67 2abmB1 ALA 188 H -0.27 0.04 -0.15 -0.55 8.40 7.48 2abmB1 ALA 188 HA -0.10 0.10 0.46 -0.75 4.34 4.05 2abmB1 ALA 188 HB3 0.01 0.04 -0.08 -0.04 1.41 1.34 2abmB1 ARG 189 H -0.10 0.08 -0.17 -0.55 8.46 7.72 2abmB1 ARG 189 HA 0.01 0.06 0.52 -0.75 4.34 4.17 2abmB1 ARG 189 HB2 0.02 -0.00 0.12 -0.04 1.90 1.99 2abmB1 ARG 189 HB3 -0.10 0.08 0.20 -0.04 1.80 1.94 2abmB1 ARG 189 HG2 0.03 -0.03 -0.02 -0.04 1.67 1.60 2abmB1 ARG 189 HG3 0.14 0.02 0.03 -0.04 1.67 1.82 2abmB1 ARG 189 HD2 -0.25 0.14 0.11 -0.04 3.22 3.19 2abmB1 ARG 189 HD3 -0.16 -0.13 -0.01 -0.04 3.22 2.87 2abmB1 SER 190 H -0.17 0.35 -0.05 -0.55 8.46 8.04 2abmB1 SER 190 HA -0.14 0.07 0.32 -0.75 4.49 3.99 2abmB1 SER 190 HB2 -0.18 0.07 0.14 -0.04 3.95 3.94 2abmB1 SER 190 HB3 -0.08 0.01 0.03 -0.04 3.93 3.84 2abmB1 THR 191 H -0.09 0.40 -0.18 -0.55 8.28 7.86 2abmB1 THR 191 HA 0.15 -0.02 0.36 -0.75 4.39 4.12 2abmB1 THR 191 HB 0.14 0.07 0.15 -0.04 4.32 4.64 2abmB1 THR 191 HG23 0.25 -0.02 -0.10 -0.04 1.22 1.31 2abmB1 ALA 192 H 0.06 0.43 -0.19 -0.55 8.40 8.16 2abmB1 ALA 192 HA 0.17 -0.04 0.33 -0.75 4.34 4.04 2abmB1 ALA 192 HB3 0.08 0.05 -0.01 -0.04 1.41 1.49 2abmB1 VAL 193 H 0.05 0.37 -0.07 -0.55 8.24 8.04 2abmB1 VAL 193 HA 0.36 0.05 0.54 -0.75 4.13 4.33 2abmB1 VAL 193 HB -0.01 0.26 -0.00 -0.04 2.12 2.32 2abmB1 VAL 193 HG13 -0.33 -0.03 0.00 -0.04 0.97 0.57 2abmB1 VAL 193 HG23 -0.05 0.06 -0.03 -0.04 0.95 0.88 2abmB1 ALA 194 H 0.03 0.49 -0.12 -0.55 8.40 8.26 2abmB1 ALA 194 HA -0.14 -0.05 0.32 -0.75 4.34 3.71 2abmB1 ALA 194 HB3 -0.02 0.03 -0.06 -0.04 1.41 1.32 2abmB1 ILE 195 H 0.03 0.59 -0.14 -0.55 8.25 8.18 2abmB1 ILE 195 HA -0.14 -0.07 0.31 -0.75 4.18 3.53 2abmB1 ILE 195 HB -0.21 0.18 0.06 -0.04 1.89 1.89 2abmB1 ILE 195 HG12 0.05 0.45 0.11 -0.04 1.49 2.05 2abmB1 ILE 195 HG13 0.00 -0.06 0.01 -0.04 1.21 1.12 2abmB1 ILE 195 HG23 -0.49 -0.02 -0.10 -0.04 0.93 0.28 2abmB1 ILE 195 HD13 -0.01 -0.05 0.01 -0.04 0.88 0.78 2abmB1 PHE 196 H 0.24 0.30 -0.41 -0.55 8.34 7.92 2abmB1 PHE 196 HA -0.22 0.07 0.59 -0.75 4.62 4.31 2abmB1 PHE 196 HB2 0.14 0.12 0.05 -0.04 3.15 3.42 2abmB1 PHE 196 HB3 -0.54 -0.08 0.11 -0.04 3.06 2.50 2abmB1 PHE 196 HD2 -0.40 0.12 0.04 -0.04 7.28 7.00 2abmB1 PHE 196 HE2 -0.07 -0.00 -0.01 -0.04 7.38 7.27 2abmB1 PHE 196 HZ 0.02 -0.04 -0.04 -0.04 7.32 7.21 2abmB1 GLN 197 H -0.04 0.67 -0.20 -0.55 8.47 8.36 2abmB1 GLN 197 HA -0.11 0.09 0.54 -0.75 4.36 4.13 2abmB1 GLN 197 HB2 -0.17 0.22 0.10 -0.04 2.15 2.26 2abmB1 GLN 197 HB3 -0.38 -0.30 0.14 -0.04 2.02 1.43 2abmB1 GLN 197 HG2 -0.22 0.24 0.08 -0.04 2.40 2.46 2abmB1 GLN 197 HG3 -0.84 0.02 0.07 -0.04 2.39 1.59 2abmB1 GLN 197 HE21 -0.14 -0.12 -0.04 -0.04 6.97 6.62 2abmB1 GLN 197 HE22 -0.12 0.19 0.19 -0.04 7.69 7.92 2abmB1 GLY 198 H -0.18 0.58 0.09 -0.55 8.43 8.37 2abmB1 GLY 198 HA2 -0.13 -0.01 0.25 -0.51 4.01 3.61 2abmB1 GLY 198 HA3 -0.13 0.12 0.20 -0.51 4.01 3.69 2abmB1 GLY 199 H -0.30 -0.10 -0.54 -0.55 8.43 6.94 2abmB1 GLY 199 HA2 -0.05 0.28 0.91 -0.51 4.01 4.64 2abmB1 GLY 199 HA3 -0.09 0.04 0.32 -0.51 4.01 3.76 2abmB1 TRP 200 H -0.12 0.27 0.11 -0.55 7.97 7.69 2abmB1 TRP 200 HA -0.05 0.07 0.14 -0.75 4.62 4.03 2abmB1 TRP 200 HB2 -0.41 -0.01 0.04 -0.04 3.23 2.81 2abmB1 TRP 200 HB3 -0.23 0.05 0.08 -0.04 3.23 3.09 2abmB1 TRP 200 HD1 -0.20 -0.00 0.03 -0.04 7.22 7.01 2abmB1 TRP 200 HE1 -0.09 0.15 -0.02 -0.04 10.20 10.20 2abmB1 TRP 200 HE3 -0.23 -0.15 -0.42 -0.04 7.59 6.74 2abmB1 TRP 200 HZ2 -0.02 0.07 -0.03 -0.04 7.44 7.43 2abmB1 TRP 200 HZ3 -0.05 0.15 -0.49 -0.04 7.13 6.70 2abmB1 TRP 200 HH2 -0.03 0.25 -0.28 -0.04 7.19 7.09 2abmB1 ALA 201 H -1.32 0.09 -0.17 -0.55 8.40 6.44 2abmB1 ALA 201 HA -0.77 0.20 0.37 -0.75 4.34 3.38 2abmB1 ALA 201 HB3 -0.76 0.03 0.08 -0.04 1.41 0.71 2abmB1 LEU 202 H -0.19 0.22 -0.25 -0.55 8.37 7.61 2abmB1 LEU 202 HA 0.05 0.08 0.51 -0.75 4.35 4.24 2abmB1 LEU 202 HB2 -0.02 0.16 -0.01 -0.04 1.64 1.74 2abmB1 LEU 202 HB3 0.04 -0.01 -0.05 -0.04 1.64 1.58 2abmB1 LEU 202 HG -0.04 0.07 -0.06 -0.04 1.64 1.56 2abmB1 LEU 202 HD13 -0.01 -0.01 -0.21 -0.04 0.93 0.66 2abmB1 LEU 202 HD23 -0.14 0.01 -0.10 -0.04 0.89 0.62 2abmB1 GLU 203 H 0.05 0.25 -0.16 -0.55 8.60 8.19 2abmB1 GLU 203 HA 0.19 0.03 0.31 -0.75 4.29 4.07 2abmB1 GLU 203 HB2 0.22 0.13 0.19 -0.04 2.09 2.59 2abmB1 GLU 203 HB3 0.21 -0.03 0.01 -0.04 1.99 2.14 2abmB1 GLU 203 HG2 0.11 0.01 -0.04 -0.04 2.34 2.38 2abmB1 GLU 203 HG3 0.08 0.26 -0.27 -0.04 2.34 2.37 2abmB1 GLN 204 H 0.24 0.56 -0.23 -0.55 8.47 8.49 2abmB1 GLN 204 HA 0.30 0.11 0.77 -0.75 4.36 4.79 2abmB1 GLN 204 HB2 0.34 0.17 0.03 -0.04 2.15 2.65 2abmB1 GLN 204 HB3 0.22 -0.13 0.11 -0.04 2.02 2.18 2abmB1 GLN 204 HG2 0.06 -0.04 -0.09 -0.04 2.40 2.29 2abmB1 GLN 204 HG3 0.29 0.26 0.05 -0.04 2.39 2.95 2abmB1 GLN 204 HE21 -0.55 0.17 0.07 -0.04 6.97 6.62 2abmB1 GLN 204 HE22 -0.22 -0.00 -0.01 -0.04 7.69 7.42 2abmB1 LEU 205 H 0.25 0.38 -0.45 -0.55 8.37 8.00 2abmB1 LEU 205 HA 0.36 0.03 0.25 -0.75 4.35 4.23 2abmB1 LEU 205 HB2 0.20 0.11 0.29 -0.04 1.64 2.20 2abmB1 LEU 205 HB3 0.33 -0.04 0.01 -0.04 1.64 1.90 2abmB1 LEU 205 HG 0.17 0.08 -0.06 -0.04 1.64 1.79 2abmB1 LEU 205 HD13 0.26 -0.02 -0.00 -0.04 0.93 1.13 2abmB1 LEU 205 HD23 0.41 -0.04 -0.07 -0.04 0.89 1.14 2abmB1 TRP 206 H 0.50 0.27 -0.32 -0.55 7.97 7.87 2abmB1 TRP 206 HA 0.30 0.04 0.35 -0.75 4.62 4.55 2abmB1 TRP 206 HB2 0.11 -0.03 0.04 -0.04 3.23 3.32 2abmB1 TRP 206 HB3 0.13 0.08 0.08 -0.04 3.23 3.48 2abmB1 TRP 206 HD1 0.17 0.29 0.07 -0.04 7.22 7.72 2abmB1 TRP 206 HE1 0.21 0.05 0.07 -0.04 10.20 10.48 2abmB1 TRP 206 HE3 0.08 -0.06 -0.22 -0.04 7.59 7.35 2abmB1 TRP 206 HZ2 0.15 0.00 0.01 -0.04 7.44 7.56 2abmB1 TRP 206 HZ3 0.04 -0.01 -0.03 -0.04 7.13 7.08 2abmB1 TRP 206 HH2 0.12 -0.00 -0.00 -0.04 7.19 7.26 2abmB1 PHE 207 H -1.53 0.35 -0.13 -0.55 8.34 6.47 2abmB1 PHE 207 HA -1.28 -0.05 0.37 -0.75 4.62 2.91 2abmB1 PHE 207 HB2 -1.72 -0.01 0.13 -0.04 3.15 1.51 2abmB1 PHE 207 HB3 -0.96 0.26 0.08 -0.04 3.06 2.39 2abmB1 PHE 207 HD2 -1.64 0.04 -0.15 -0.04 7.28 5.49 2abmB1 PHE 207 HE2 -0.44 0.00 -0.11 -0.04 7.38 6.79 2abmB1 PHE 207 HZ -0.34 -0.02 -0.14 -0.04 7.32 6.79 2abmB1 PHE 208 H -0.04 0.45 -0.42 -0.55 8.34 7.78 2abmB1 PHE 208 HA -0.17 0.01 0.57 -0.75 4.62 4.28 2abmB1 PHE 208 HB2 -0.02 0.19 0.05 -0.04 3.15 3.32 2abmB1 PHE 208 HB3 -0.12 -0.13 0.12 -0.04 3.06 2.90 2abmB1 PHE 208 HD2 0.06 -0.02 -0.12 -0.04 7.28 7.15 2abmB1 PHE 208 HE2 0.19 -0.02 -0.24 -0.04 7.38 7.26 2abmB1 PHE 208 HZ 0.20 0.10 -0.32 -0.04 7.32 7.26 2abmB1 TRP 209 H 0.14 0.56 -0.34 -0.55 7.97 7.78 2abmB1 TRP 209 HA 0.05 0.05 0.86 -0.75 4.62 4.82 2abmB1 TRP 209 HB2 0.11 0.23 0.24 -0.04 3.23 3.77 2abmB1 TRP 209 HB3 0.07 -0.05 -0.02 -0.04 3.23 3.20 2abmB1 TRP 209 HD1 0.14 0.13 -0.23 -0.04 7.22 7.22 2abmB1 TRP 209 HE1 0.08 -0.00 -0.04 -0.04 10.20 10.20 2abmB1 TRP 209 HE3 0.04 -0.01 -0.01 -0.04 7.59 7.57 2abmB1 TRP 209 HZ2 0.06 0.03 -0.06 -0.04 7.44 7.43 2abmB1 TRP 209 HZ3 0.04 -0.04 -0.04 -0.04 7.13 7.04 2abmB1 TRP 209 HH2 0.05 -0.01 -0.07 -0.04 7.19 7.12 2abmB1 VAL 210 H 0.19 0.42 0.15 -0.55 8.24 8.46 2abmB1 VAL 210 HA 0.13 0.08 0.41 -0.75 4.13 4.00 2abmB1 VAL 210 HB 0.20 0.03 0.07 -0.04 2.12 2.37 2abmB1 VAL 210 HG13 0.16 0.03 0.06 -0.04 0.97 1.18 2abmB1 VAL 210 HG23 0.06 0.01 -0.12 -0.04 0.95 0.85 2abmB1 VAL 211 H -0.41 0.43 0.12 -0.55 8.24 7.82 2abmB1 VAL 211 HA -0.23 0.01 0.32 -0.75 4.13 3.48 2abmB1 VAL 211 HB -0.78 0.16 0.15 -0.04 2.12 1.60 2abmB1 VAL 211 HG13 -0.30 -0.01 -0.21 -0.04 0.97 0.41 2abmB1 VAL 211 HG23 -1.31 -0.02 0.09 -0.04 0.95 -0.33 2abmB1 PRO 212 HA -0.05 0.13 0.47 -0.51 4.44 4.47 2abmB1 PRO 212 HB2 -0.05 0.03 -0.21 -0.04 2.28 2.00 2abmB1 PRO 212 HB3 -0.05 -0.12 -0.01 -0.04 2.02 1.81 2abmB1 PRO 212 HG2 -0.07 0.12 -0.27 -0.04 2.03 1.77 2abmB1 PRO 212 HG3 -0.07 0.23 -0.16 -0.04 2.03 2.00 2abmB1 PRO 212 HD2 -0.18 0.03 -0.57 -0.04 3.68 2.92 2abmB1 PRO 212 HD3 -0.18 0.08 -0.02 -0.04 3.65 3.48 2abmB1 ILE 213 H 0.01 0.45 -0.37 -0.55 8.25 7.80 2abmB1 ILE 213 HA 0.05 0.00 0.55 -0.75 4.18 4.03 2abmB1 ILE 213 HB 0.11 0.15 0.15 -0.04 1.89 2.27 2abmB1 ILE 213 HG12 0.10 -0.16 -0.06 -0.04 1.49 1.33 2abmB1 ILE 213 HG13 0.10 0.08 0.05 -0.04 1.21 1.39 2abmB1 ILE 213 HG23 0.10 -0.02 -0.11 -0.04 0.93 0.86 2abmB1 ILE 213 HD13 0.38 -0.02 -0.05 -0.04 0.88 1.14 2abmB1 VAL 214 H 0.00 0.71 -0.04 -0.55 8.24 8.37 2abmB1 VAL 214 HA 0.05 0.03 0.39 -0.75 4.13 3.84 2abmB1 VAL 214 HB -0.03 0.08 0.13 -0.04 2.12 2.26 2abmB1 VAL 214 HG13 0.00 -0.01 -0.19 -0.04 0.97 0.73 2abmB1 VAL 214 HG23 0.03 0.00 -0.00 -0.04 0.95 0.94 2abmB1 GLY 215 H -0.03 0.62 -0.08 -0.55 8.43 8.40 2abmB1 GLY 215 HA2 -0.01 0.01 0.45 -0.51 4.01 3.95 2abmB1 GLY 215 HA3 -0.01 0.13 0.39 -0.51 4.01 4.01 2abmB1 GLY 216 H 0.02 0.62 -0.21 -0.55 8.43 8.31 2abmB1 GLY 216 HA2 0.03 0.09 0.22 -0.51 4.01 3.83 2abmB1 GLY 216 HA3 0.04 0.09 0.29 -0.51 4.01 3.92 2abmB1 ILE 217 H 0.06 0.46 -0.37 -0.55 8.25 7.85 2abmB1 ILE 217 HA 0.10 0.06 0.57 -0.75 4.18 4.15 2abmB1 ILE 217 HB 0.09 0.10 0.16 -0.04 1.89 2.20 2abmB1 ILE 217 HG12 0.31 0.04 -0.07 -0.04 1.49 1.73 2abmB1 ILE 217 HG13 0.15 0.14 -0.03 -0.04 1.21 1.43 2abmB1 ILE 217 HG23 0.12 -0.02 -0.11 -0.04 0.93 0.88 2abmB1 ILE 217 HD13 0.23 -0.04 -0.06 -0.04 0.88 0.98 2abmB1 ILE 218 H 0.02 0.59 0.01 -0.55 8.25 8.32 2abmB1 ILE 218 HA -0.00 0.00 0.39 -0.75 4.18 3.82 2abmB1 ILE 218 HB -0.00 0.06 0.17 -0.04 1.89 2.08 2abmB1 ILE 218 HG12 0.01 0.59 0.22 -0.04 1.49 2.27 2abmB1 ILE 218 HG13 0.00 -0.11 -0.01 -0.04 1.21 1.05 2abmB1 ILE 218 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.82 2abmB1 ILE 218 HD13 0.01 -0.03 0.00 -0.04 0.88 0.82 2abmB1 GLY 219 H -0.01 0.69 -0.05 -0.55 8.43 8.51 2abmB1 GLY 219 HA2 -0.03 -0.03 0.34 -0.51 4.01 3.78 2abmB1 GLY 219 HA3 -0.04 0.11 0.37 -0.51 4.01 3.94 2abmB1 GLY 220 H -0.10 0.41 -0.24 -0.55 8.43 7.96 2abmB1 GLY 220 HA2 -0.65 0.01 0.35 -0.51 4.01 3.21 2abmB1 GLY 220 HA3 -0.21 0.15 0.24 -0.51 4.01 3.67 2abmB1 LEU 221 H -0.06 0.64 -0.09 -0.55 8.37 8.30 2abmB1 LEU 221 HA -0.07 0.06 0.39 -0.75 4.35 3.98 2abmB1 LEU 221 HB2 -0.04 0.14 0.20 -0.04 1.64 1.91 2abmB1 LEU 221 HB3 -0.04 -0.04 -0.04 -0.04 1.64 1.48 2abmB1 LEU 221 HG -0.06 0.01 0.05 -0.04 1.64 1.60 2abmB1 LEU 221 HD13 -0.02 -0.03 -0.01 -0.04 0.93 0.83 2abmB1 LEU 221 HD23 -0.06 0.00 0.07 -0.04 0.89 0.86 2abmB1 ILE 222 H -0.05 0.62 -0.33 -0.55 8.25 7.94 2abmB1 ILE 222 HA -0.03 -0.03 0.40 -0.75 4.18 3.76 2abmB1 ILE 222 HB -0.01 0.18 0.16 -0.04 1.89 2.18 2abmB1 ILE 222 HG12 -0.03 0.58 0.03 -0.04 1.49 2.03 2abmB1 ILE 222 HG13 -0.01 -0.12 -0.06 -0.04 1.21 0.98 2abmB1 ILE 222 HG23 -0.01 -0.04 -0.06 -0.04 0.93 0.78 2abmB1 ILE 222 HD13 -0.02 -0.05 -0.05 -0.04 0.88 0.72 2abmB1 TYR 223 H -0.00 0.47 0.01 -0.55 8.29 8.22 2abmB1 TYR 223 HA -0.05 -0.10 0.41 -0.75 4.56 4.07 2abmB1 TYR 223 HB2 -0.18 0.01 0.16 -0.04 3.06 3.01 2abmB1 TYR 223 HB3 -0.22 0.11 0.10 -0.04 2.98 2.93 2abmB1 TYR 223 HD2 0.04 0.05 -0.07 -0.04 7.15 7.13 2abmB1 TYR 223 HE2 0.05 0.02 -0.03 -0.04 6.85 6.84 2abmB1 ARG 224 H -0.01 0.75 -0.06 -0.55 8.46 8.59 2abmB1 ARG 224 HA 0.03 0.04 0.43 -0.75 4.34 4.09 2abmB1 ARG 224 HB2 -0.03 0.13 0.14 -0.04 1.90 2.10 2abmB1 ARG 224 HB3 -0.05 -0.03 0.11 -0.04 1.80 1.79 2abmB1 ARG 224 HG2 0.02 0.14 0.04 -0.04 1.67 1.82 2abmB1 ARG 224 HG3 -0.06 0.05 -0.06 -0.04 1.67 1.56 2abmB1 ARG 224 HD2 -0.06 -0.06 -0.04 -0.04 3.22 3.02 2abmB1 ARG 224 HD3 -0.05 -0.03 -0.08 -0.04 3.22 3.01 2abmB1 THR 225 H -0.05 0.68 -0.08 -0.55 8.28 8.28 2abmB1 THR 225 HA -0.05 0.07 0.49 -0.75 4.39 4.15 2abmB1 THR 225 HB -0.05 0.07 0.19 -0.04 4.32 4.50 2abmB1 THR 225 HG23 -0.04 -0.03 -0.15 -0.04 1.22 0.96 2abmB1 LEU 226 H -0.09 0.80 0.17 -0.55 8.37 8.70 2abmB1 LEU 226 HA -0.08 0.16 0.89 -0.75 4.35 4.57 2abmB1 LEU 226 HB2 -0.07 0.00 0.02 -0.04 1.64 1.55 2abmB1 LEU 226 HB3 -0.06 -0.05 0.13 -0.04 1.64 1.61 2abmB1 LEU 226 HG -0.05 -0.02 -0.01 -0.04 1.64 1.53 2abmB1 LEU 226 HD13 -0.03 -0.03 0.00 -0.04 0.93 0.84 2abmB1 LEU 226 HD23 -0.04 0.00 -0.06 -0.04 0.89 0.76 2abmB1 LEU 227 H -0.26 0.34 -0.27 -0.55 8.37 7.64 2abmB1 LEU 227 HA -1.12 0.19 0.27 -0.75 4.35 2.94 2abmB1 LEU 227 HB2 -0.19 0.05 -0.27 -0.04 1.64 1.19 2abmB1 LEU 227 HB3 -0.29 -0.10 0.08 -0.04 1.64 1.28 2abmB1 LEU 227 HG -0.16 0.17 -0.07 -0.04 1.64 1.54 2abmB1 LEU 227 HD13 -0.02 -0.04 -0.01 -0.04 0.93 0.81 2abmB1 LEU 227 HD23 -0.22 0.02 0.03 -0.04 0.89 0.68