============================================================================= 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. PHE 4 1.000 35.149 1.365 -1.696 -99.200 -91.000 TYR 15 0.840 35.035 8.314 15.893 -99.200 -91.000 TYR 19 0.840 32.904 11.936 1.816 -99.200 -91.000 HIS 51 0.900 23.773 -8.869 17.728 -99.200 -91.000 HIS 62 0.900 47.981 2.697 6.902 -99.200 -91.000 TYR 68 0.840 40.576 6.480 2.304 -99.200 -91.000 PHE 71 1.000 32.315 1.718 9.460 -99.200 -91.000 PHE 73 1.000 23.327 4.105 2.668 -99.200 -91.000 HIS 75 0.900 18.685 3.407 2.014 -99.200 -91.000 PHE 81 1.000 11.274 6.635 13.161 -99.200 -91.000 TYR 98 0.840 13.373 1.527 16.105 -99.200 -91.000 PHE 100 1.000 14.257 -8.063 23.029 -99.200 -91.000 PHE 108 1.000 28.290 -10.215 19.062 -99.200 -91.000 HIS 110 0.900 27.975 -3.470 26.915 -99.200 -91.000 HIS 112 0.900 31.944 -11.456 21.220 -99.200 -91.000 HIS 116 0.900 28.963 3.631 20.105 -99.200 -91.000 PHE 137 1.000 30.050 -0.707 18.393 -99.200 -91.000 TRP 143 1.040 22.929 17.441 24.814 -99.200 -91.000 TRP6 143 1.020 21.242 17.791 23.210 -99.200 -91.000 TYR 144 0.840 22.207 11.501 23.750 -99.200 -91.000 TYR 155 0.840 42.286 2.968 34.653 -99.200 -91.000 TYR 156 0.840 35.217 5.125 29.762 -99.200 -91.000 TRP 163 1.040 24.065 8.189 31.785 -99.200 -91.000 TRP6 163 1.020 23.260 8.400 33.981 -99.200 -91.000 PHE 169 1.000 12.896 3.193 27.755 -99.200 -91.000 PHE 179 1.000 19.768 13.475 32.741 -99.200 -91.000 PHE 189 1.000 27.178 21.514 38.889 -99.200 -91.000 PHE 192 1.000 26.025 15.808 40.227 -99.200 -91.000 TRP 203 1.040 29.132 6.162 42.177 -99.200 -91.000 TRP6 203 1.020 29.045 7.775 40.470 -99.200 -91.000 TYR 212 0.840 32.050 14.808 45.270 -99.200 -91.000 PHE 216 1.000 30.706 18.287 41.693 -99.200 -91.000 TRP 219 1.040 20.430 21.303 42.388 -99.200 -91.000 TRP6 219 1.020 22.505 21.247 41.273 -99.200 -91.000 PHE 224 1.000 13.174 7.553 37.107 -99.200 -91.000 HIS 244 0.900 20.025 1.380 39.970 -99.200 -91.000 TYR 245 0.840 23.562 9.979 40.278 -99.200 -91.000 HIS 259 0.900 12.036 -4.028 33.762 -99.200 -91.000 PHE 261 1.000 9.298 -0.968 28.219 -99.200 -91.000 PHE 262 1.000 13.033 -4.630 26.751 -99.200 -91.000 HIS 271 0.900 4.876 5.019 5.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bheA1 MET 1 HA 0.16 -0.02 0.09 -0.75 4.52 3.98 2bheA1 MET 1 HB2 0.06 0.00 -0.03 -0.04 2.15 2.14 2bheA1 MET 1 HB3 0.00 0.01 -0.09 -0.04 2.03 1.91 2bheA1 MET 1 HG2 -0.17 0.06 -0.05 -0.04 2.63 2.44 2bheA1 MET 1 HG3 -0.38 0.02 -0.00 -0.04 2.56 2.16 2bheA1 MET 1 HE3 -0.68 0.01 -0.03 -0.04 2.10 1.36 2bheA1 GLU 2 H -0.04 0.29 0.05 -0.55 8.60 8.35 2bheA1 GLU 2 HA -0.04 0.23 0.82 -0.75 4.29 4.55 2bheA1 GLU 2 HB2 -0.04 0.01 0.19 -0.04 2.09 2.20 2bheA1 GLU 2 HB3 -0.03 0.03 0.05 -0.04 1.99 2.00 2bheA1 GLU 2 HG2 -0.05 -0.00 -0.11 -0.04 2.34 2.13 2bheA1 GLU 2 HG3 -0.03 -0.00 -0.00 -0.04 2.34 2.26 2bheA1 ASN 3 H -0.13 0.17 -0.30 -0.55 8.53 7.72 2bheA1 ASN 3 HA -0.20 0.18 0.65 -0.75 4.76 4.63 2bheA1 ASN 3 HB2 -0.63 0.02 0.04 -0.04 2.88 2.27 2bheA1 ASN 3 HB3 -0.30 -0.10 0.15 -0.04 2.79 2.50 2bheA1 ASN 3 HD21 -0.09 0.05 -0.04 -0.04 7.03 6.91 2bheA1 ASN 3 HD22 -0.13 0.00 -0.03 -0.04 7.74 7.54 2bheA1 PHE 4 H -0.04 0.24 -0.68 -0.55 8.34 7.30 2bheA1 PHE 4 HA -0.07 0.24 0.76 -0.75 4.62 4.80 2bheA1 PHE 4 HB2 -0.15 0.10 -0.08 -0.04 3.15 2.98 2bheA1 PHE 4 HB3 -0.10 -0.00 -0.25 -0.04 3.06 2.67 2bheA1 PHE 4 HD2 -0.10 0.05 -0.33 -0.04 7.28 6.86 2bheA1 PHE 4 HE2 -0.05 0.01 -0.17 -0.04 7.38 7.13 2bheA1 PHE 4 HZ -0.04 0.00 -0.14 -0.04 7.32 7.10 2bheA1 GLN 5 H 0.03 0.59 0.19 -0.55 8.47 8.73 2bheA1 GLN 5 HA -0.01 0.17 0.97 -0.75 4.36 4.73 2bheA1 GLN 5 HB2 -0.02 -0.02 0.04 -0.04 2.15 2.10 2bheA1 GLN 5 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.04 2bheA1 GLN 5 HG2 -0.02 -0.02 -0.00 -0.04 2.40 2.32 2bheA1 GLN 5 HG3 -0.01 0.13 -0.08 -0.04 2.39 2.39 2bheA1 GLN 5 HE21 -0.03 -0.00 0.04 -0.04 6.97 6.94 2bheA1 GLN 5 HE22 -0.03 -0.02 -0.01 -0.04 7.69 7.60 2bheA1 LYS 6 H -0.03 0.15 0.11 -0.55 8.42 8.09 2bheA1 LYS 6 HA 0.00 0.07 0.53 -0.75 4.32 4.17 2bheA1 LYS 6 HB2 -0.06 0.00 0.09 -0.04 1.87 1.86 2bheA1 LYS 6 HB3 0.02 -0.01 -0.06 -0.04 1.79 1.70 2bheA1 LYS 6 HG2 -0.22 0.00 -0.08 -0.04 1.46 1.13 2bheA1 LYS 6 HG3 -0.19 0.02 -0.06 -0.04 1.46 1.19 2bheA1 LYS 6 HD2 -0.34 0.01 -0.02 -0.04 1.69 1.30 2bheA1 LYS 6 HD3 -0.63 -0.02 -0.06 -0.04 1.68 0.93 2bheA1 LYS 6 HE2 -2.87 -0.01 -0.07 -0.04 2.99 0.01 2bheA1 LYS 6 HE3 -0.62 0.01 -0.07 -0.04 2.99 2.27 2bheA1 VAL 7 H 0.03 0.72 0.46 -0.55 8.24 8.90 2bheA1 VAL 7 HA 0.01 0.17 0.90 -0.75 4.13 4.46 2bheA1 VAL 7 HB -0.04 -0.01 -0.03 -0.04 2.12 2.00 2bheA1 VAL 7 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.88 2bheA1 VAL 7 HG23 -0.04 0.00 -0.16 -0.04 0.95 0.71 2bheA1 GLU 8 H 0.09 0.35 0.35 -0.55 8.60 8.84 2bheA1 GLU 8 HA 0.09 0.07 0.33 -0.75 4.29 4.03 2bheA1 GLU 8 HB2 0.04 -0.01 0.12 -0.04 2.09 2.20 2bheA1 GLU 8 HB3 0.04 0.33 0.22 -0.04 1.99 2.53 2bheA1 GLU 8 HG2 0.02 -0.10 -0.25 -0.04 2.34 1.96 2bheA1 GLU 8 HG3 0.04 -0.07 -0.24 -0.04 2.34 2.03 2bheA1 LYS 9 H 0.02 0.21 0.16 -0.55 8.42 8.26 2bheA1 LYS 9 HA -0.28 0.16 1.02 -0.75 4.32 4.46 2bheA1 LYS 9 HB2 -0.10 -0.03 0.14 -0.04 1.87 1.84 2bheA1 LYS 9 HB3 -0.11 0.01 0.20 -0.04 1.79 1.85 2bheA1 LYS 9 HG2 -0.35 0.06 0.06 -0.04 1.46 1.19 2bheA1 LYS 9 HG3 -1.13 -0.00 0.01 -0.04 1.46 0.29 2bheA1 LYS 9 HD2 -0.20 -0.00 -0.01 -0.04 1.69 1.45 2bheA1 LYS 9 HD3 -0.09 -0.02 0.02 -0.04 1.68 1.54 2bheA1 LYS 9 HE2 -0.08 -0.03 -0.06 -0.04 2.99 2.77 2bheA1 LYS 9 HE3 -0.15 0.09 -0.06 -0.04 2.99 2.83 2bheA1 ILE 10 H -0.08 0.33 0.28 -0.55 8.25 8.23 2bheA1 ILE 10 HA -0.00 0.19 0.66 -0.75 4.18 4.27 2bheA1 ILE 10 HB 0.03 0.02 0.08 -0.04 1.89 1.97 2bheA1 ILE 10 HG12 0.03 -0.03 -0.14 -0.04 1.49 1.31 2bheA1 ILE 10 HG13 0.03 -0.00 -0.26 -0.04 1.21 0.93 2bheA1 ILE 10 HG23 0.11 -0.00 -0.10 -0.04 0.93 0.90 2bheA1 ILE 10 HD13 0.21 0.01 -0.15 -0.04 0.88 0.91 2bheA1 GLY 11 H -0.11 0.32 0.01 -0.55 8.43 8.10 2bheA1 GLY 11 HA2 -0.04 0.10 0.49 -0.51 4.01 4.04 2bheA1 GLY 11 HA3 -0.04 0.03 0.28 -0.51 4.01 3.77 2bheA1 GLU 12 H -0.04 0.20 0.03 -0.55 8.60 8.24 2bheA1 GLU 12 HA -0.04 0.14 0.99 -0.75 4.29 4.63 2bheA1 GLU 12 HB2 -0.04 -0.07 0.11 -0.04 2.09 2.05 2bheA1 GLU 12 HB3 -0.03 0.09 0.23 -0.04 1.99 2.24 2bheA1 GLU 12 HG2 -0.05 -0.03 -0.03 -0.04 2.34 2.18 2bheA1 GLU 12 HG3 -0.03 -0.02 0.01 -0.04 2.34 2.26 2bheA1 GLY 13 H 0.01 -0.06 -0.18 -0.55 8.43 7.65 2bheA1 GLY 13 HA2 0.04 -0.04 0.27 -0.51 4.01 3.76 2bheA1 GLY 13 HA3 0.12 -0.09 0.17 -0.51 4.01 3.70 2bheA1 THR 14 H -0.08 0.06 0.13 -0.55 8.28 7.84 2bheA1 THR 14 HA -0.12 0.15 0.43 -0.75 4.39 4.09 2bheA1 THR 14 HB -0.35 0.03 -0.05 -0.04 4.32 3.92 2bheA1 THR 14 HG23 -0.15 0.01 0.09 -0.04 1.22 1.12 2bheA1 TYR 15 H -0.31 -0.06 -0.16 -0.55 8.29 7.21 2bheA1 TYR 15 HA 0.01 0.06 0.35 -0.75 4.56 4.22 2bheA1 TYR 15 HB2 0.02 -0.05 -0.07 -0.04 3.06 2.92 2bheA1 TYR 15 HB3 0.02 0.01 -0.03 -0.04 2.98 2.93 2bheA1 TYR 15 HD2 0.01 -0.05 -0.04 -0.04 7.15 7.03 2bheA1 TYR 15 HE2 -0.00 -0.06 0.01 -0.04 6.85 6.76 2bheA1 GLY 16 H 0.21 -0.11 -0.30 -0.55 8.43 7.69 2bheA1 GLY 16 HA2 0.07 0.19 0.55 -0.51 4.01 4.31 2bheA1 GLY 16 HA3 0.10 0.22 0.37 -0.51 4.01 4.20 2bheA1 VAL 17 H 0.11 0.39 0.25 -0.55 8.24 8.44 2bheA1 VAL 17 HA -0.01 0.12 1.10 -0.75 4.13 4.59 2bheA1 VAL 17 HB 0.01 0.05 0.01 -0.04 2.12 2.15 2bheA1 VAL 17 HG13 0.26 -0.01 0.06 -0.04 0.97 1.24 2bheA1 VAL 17 HG23 -0.32 0.04 0.04 -0.04 0.95 0.67 2bheA1 VAL 18 H -0.11 0.67 0.29 -0.55 8.24 8.54 2bheA1 VAL 18 HA 0.10 0.33 1.04 -0.75 4.13 4.84 2bheA1 VAL 18 HB -0.02 -0.06 -0.01 -0.04 2.12 1.98 2bheA1 VAL 18 HG13 0.07 0.01 -0.26 -0.04 0.97 0.74 2bheA1 VAL 18 HG23 0.03 -0.02 -0.25 -0.04 0.95 0.66 2bheA1 TYR 19 H 0.22 0.77 0.39 -0.55 8.29 9.12 2bheA1 TYR 19 HA 0.03 0.12 1.25 -0.75 4.56 5.21 2bheA1 TYR 19 HB2 0.00 -0.01 0.11 -0.04 3.06 3.13 2bheA1 TYR 19 HB3 0.00 0.04 -0.05 -0.04 2.98 2.93 2bheA1 TYR 19 HD2 0.03 0.06 -0.13 -0.04 7.15 7.07 2bheA1 TYR 19 HE2 0.04 0.00 -0.08 -0.04 6.85 6.77 2bheA1 LYS 20 H 0.09 0.58 0.41 -0.55 8.42 8.95 2bheA1 LYS 20 HA -0.02 0.25 0.95 -0.75 4.32 4.75 2bheA1 LYS 20 HB2 0.04 -0.00 0.12 -0.04 1.87 1.98 2bheA1 LYS 20 HB3 -0.03 -0.10 0.18 -0.04 1.79 1.80 2bheA1 LYS 20 HG2 -0.35 0.02 -0.12 -0.04 1.46 0.98 2bheA1 LYS 20 HG3 -1.03 0.04 0.02 -0.04 1.46 0.45 2bheA1 LYS 20 HD2 -0.11 0.01 -0.05 -0.04 1.69 1.50 2bheA1 LYS 20 HD3 -0.13 -0.02 -0.08 -0.04 1.68 1.40 2bheA1 LYS 20 HE2 -0.37 0.01 -0.07 -0.04 2.99 2.52 2bheA1 LYS 20 HE3 -1.20 -0.00 -0.08 -0.04 2.99 1.66 2bheA1 ALA 21 H -0.08 0.78 0.40 -0.55 8.40 8.96 2bheA1 ALA 21 HA -0.00 0.15 0.95 -0.75 4.34 4.68 2bheA1 ALA 21 HB3 0.02 -0.02 -0.29 -0.04 1.41 1.08 2bheA1 ARG 22 H 0.04 0.63 0.24 -0.55 8.46 8.82 2bheA1 ARG 22 HA 0.04 0.29 1.07 -0.75 4.34 4.98 2bheA1 ARG 22 HB2 -0.01 0.19 -0.10 -0.04 1.90 1.94 2bheA1 ARG 22 HB3 -0.03 -0.05 -0.13 -0.04 1.80 1.54 2bheA1 ARG 22 HG2 -0.01 0.00 0.02 -0.04 1.67 1.64 2bheA1 ARG 22 HG3 -0.02 -0.06 -0.33 -0.04 1.67 1.22 2bheA1 ARG 22 HD2 -0.02 -0.02 -0.08 -0.04 3.22 3.06 2bheA1 ARG 22 HD3 -0.02 -0.03 -0.09 -0.04 3.22 3.03 2bheA1 ASN 23 H 0.06 0.68 0.03 -0.55 8.53 8.76 2bheA1 ASN 23 HA -0.41 0.30 0.65 -0.75 4.76 4.55 2bheA1 ASN 23 HB2 0.05 0.08 0.03 -0.04 2.88 3.00 2bheA1 ASN 23 HB3 -0.04 -0.09 0.06 -0.04 2.79 2.67 2bheA1 ASN 23 HD21 -0.16 0.04 0.00 -0.04 7.03 6.87 2bheA1 ASN 23 HD22 -0.02 0.09 -0.04 -0.04 7.74 7.74 2bheA1 LYS 24 H -0.23 0.44 0.09 -0.55 8.42 8.16 2bheA1 LYS 24 HA -0.08 0.08 0.28 -0.75 4.32 3.85 2bheA1 LYS 24 HB2 -0.15 -0.09 0.06 -0.04 1.87 1.66 2bheA1 LYS 24 HB3 -0.09 0.02 0.01 -0.04 1.79 1.69 2bheA1 LYS 24 HG2 -0.06 0.01 -0.03 -0.04 1.46 1.34 2bheA1 LYS 24 HG3 -0.07 0.02 -0.06 -0.04 1.46 1.31 2bheA1 LYS 24 HD2 -0.13 -0.22 -0.67 -0.04 1.69 0.62 2bheA1 LYS 24 HD3 -0.09 0.16 0.01 -0.04 1.68 1.71 2bheA1 LYS 24 HE2 -0.04 -0.00 -0.11 -0.04 2.99 2.80 2bheA1 LYS 24 HE3 -0.03 -0.07 -0.33 -0.04 2.99 2.52 2bheA1 LEU 25 H -0.22 0.07 -0.26 -0.55 8.37 7.41 2bheA1 LEU 25 HA -0.09 0.14 0.52 -0.75 4.35 4.16 2bheA1 LEU 25 HB2 -0.12 0.02 0.06 -0.04 1.64 1.56 2bheA1 LEU 25 HB3 -0.20 -0.05 0.13 -0.04 1.64 1.48 2bheA1 LEU 25 HG -0.08 0.06 -0.20 -0.04 1.64 1.38 2bheA1 LEU 25 HD13 -0.06 0.01 -0.06 -0.04 0.93 0.79 2bheA1 LEU 25 HD23 -0.09 -0.00 -0.01 -0.04 0.89 0.75 2bheA1 THR 26 H -0.11 0.03 -0.00 -0.55 8.28 7.65 2bheA1 THR 26 HA -0.04 0.21 0.55 -0.75 4.39 4.36 2bheA1 THR 26 HB -0.02 0.05 0.14 -0.04 4.32 4.45 2bheA1 THR 26 HG23 -0.05 -0.00 0.02 -0.04 1.22 1.15 2bheA1 GLY 27 H -0.07 0.51 -0.45 -0.55 8.43 7.88 2bheA1 GLY 27 HA2 -0.03 0.10 0.22 -0.51 4.01 3.78 2bheA1 GLY 27 HA3 -0.02 0.02 0.21 -0.51 4.01 3.71 2bheA1 GLU 28 H 0.00 0.02 -0.75 -0.55 8.60 7.32 2bheA1 GLU 28 HA 0.02 0.06 0.41 -0.75 4.29 4.02 2bheA1 GLU 28 HB2 0.05 0.09 0.01 -0.04 2.09 2.20 2bheA1 GLU 28 HB3 0.03 0.05 0.08 -0.04 1.99 2.10 2bheA1 GLU 28 HG2 0.03 -0.13 -0.06 -0.04 2.34 2.13 2bheA1 GLU 28 HG3 0.08 -0.02 -0.18 -0.04 2.34 2.17 2bheA1 VAL 29 H 0.02 0.12 0.22 -0.55 8.24 8.05 2bheA1 VAL 29 HA -0.05 0.23 0.97 -0.75 4.13 4.52 2bheA1 VAL 29 HB -0.05 -0.06 0.19 -0.04 2.12 2.16 2bheA1 VAL 29 HG13 -0.50 -0.01 -0.09 -0.04 0.97 0.34 2bheA1 VAL 29 HG23 -0.07 0.02 -0.02 -0.04 0.95 0.84 2bheA1 VAL 30 H -0.05 0.78 0.37 -0.55 8.24 8.80 2bheA1 VAL 30 HA 0.13 0.13 0.85 -0.75 4.13 4.49 2bheA1 VAL 30 HB 0.06 0.13 0.04 -0.04 2.12 2.31 2bheA1 VAL 30 HG13 0.10 -0.02 -0.39 -0.04 0.97 0.62 2bheA1 VAL 30 HG23 0.02 -0.02 -0.29 -0.04 0.95 0.63 2bheA1 ALA 31 H 0.18 0.65 0.13 -0.55 8.40 8.81 2bheA1 ALA 31 HA 0.16 0.23 0.96 -0.75 4.34 4.95 2bheA1 ALA 31 HB3 0.24 -0.01 -0.01 -0.04 1.41 1.58 2bheA1 LEU 32 H 0.11 0.92 0.33 -0.55 8.37 9.18 2bheA1 LEU 32 HA 0.02 0.31 1.20 -0.75 4.35 5.13 2bheA1 LEU 32 HB2 -0.24 -0.04 -0.13 -0.04 1.64 1.19 2bheA1 LEU 32 HB3 -0.00 -0.03 0.07 -0.04 1.64 1.63 2bheA1 LEU 32 HG 0.04 0.01 -0.38 -0.04 1.64 1.27 2bheA1 LEU 32 HD13 -0.37 0.05 -0.22 -0.04 0.93 0.34 2bheA1 LEU 32 HD23 -0.31 -0.01 -0.14 -0.04 0.89 0.39 2bheA1 LYS 33 H 0.17 0.72 0.31 -0.55 8.42 9.08 2bheA1 LYS 33 HA 0.18 0.24 0.88 -0.75 4.32 4.87 2bheA1 LYS 33 HB2 0.27 -0.02 -0.06 -0.04 1.87 2.01 2bheA1 LYS 33 HB3 0.34 -0.04 0.17 -0.04 1.79 2.22 2bheA1 LYS 33 HG2 0.11 -0.03 -0.32 -0.04 1.46 1.18 2bheA1 LYS 33 HG3 0.12 0.07 -0.30 -0.04 1.46 1.31 2bheA1 LYS 33 HD2 0.01 -0.01 -0.15 -0.04 1.69 1.51 2bheA1 LYS 33 HD3 0.06 0.01 -0.12 -0.04 1.68 1.59 2bheA1 LYS 33 HE2 0.14 -0.05 -0.24 -0.04 2.99 2.80 2bheA1 LYS 33 HE3 0.05 -0.01 -0.13 -0.04 2.99 2.87 2bheA1 LYS 34 H 0.23 0.64 0.30 -0.55 8.42 9.03 2bheA1 LYS 34 HA 0.17 0.12 0.73 -0.75 4.32 4.59 2bheA1 LYS 34 HB2 0.24 -0.03 0.26 -0.04 1.87 2.29 2bheA1 LYS 34 HB3 0.15 0.02 0.03 -0.04 1.79 1.95 2bheA1 LYS 34 HG2 0.41 -0.01 -0.08 -0.04 1.46 1.74 2bheA1 LYS 34 HG3 0.27 0.01 -0.00 -0.04 1.46 1.70 2bheA1 LYS 34 HD2 0.32 0.03 -0.02 -0.04 1.69 1.98 2bheA1 LYS 34 HD3 0.18 0.00 -0.04 -0.04 1.68 1.79 2bheA1 LYS 34 HE2 -0.13 -0.02 -0.03 -0.04 2.99 2.77 2bheA1 LYS 34 HE3 0.28 -0.01 0.00 -0.04 2.99 3.21 2bheA1 ILE 35 H -0.07 0.90 0.25 -0.55 8.25 8.77 2bheA1 ILE 35 HA 0.05 0.11 0.36 -0.75 4.18 3.94 2bheA1 ILE 35 HB -0.06 0.11 0.07 -0.04 1.89 1.97 2bheA1 ILE 35 HG12 0.03 -0.01 -0.32 -0.04 1.49 1.15 2bheA1 ILE 35 HG13 -0.01 -0.04 -0.18 -0.04 1.21 0.93 2bheA1 ILE 35 HG23 0.01 -0.01 -0.03 -0.04 0.93 0.86 2bheA1 ILE 35 HD13 -0.02 -0.02 -0.16 -0.04 0.88 0.65 2bheA1 PRO 45 HA -0.02 0.07 0.24 -0.51 4.44 4.21 2bheA1 PRO 45 HB2 -0.01 -0.13 0.20 -0.04 2.28 2.29 2bheA1 PRO 45 HB3 -0.01 0.13 0.11 -0.04 2.02 2.21 2bheA1 PRO 45 HG2 -0.01 -0.45 0.18 -0.04 2.03 1.70 2bheA1 PRO 45 HG3 -0.00 0.15 0.09 -0.04 2.03 2.23 2bheA1 PRO 45 HD2 -0.01 -0.02 0.04 -0.04 3.68 3.65 2bheA1 PRO 45 HD3 -0.00 0.12 0.08 -0.04 3.65 3.81 2bheA1 SER 46 H -0.03 -0.16 0.25 -0.55 8.46 7.98 2bheA1 SER 46 HA -0.07 0.14 0.70 -0.75 4.49 4.51 2bheA1 SER 46 HB2 -0.02 0.12 -0.20 -0.04 3.95 3.81 2bheA1 SER 46 HB3 -0.01 0.01 -0.00 -0.04 3.93 3.88 2bheA1 THR 47 H -0.01 0.11 0.22 -0.55 8.28 8.05 2bheA1 THR 47 HA -0.01 0.19 0.67 -0.75 4.39 4.49 2bheA1 THR 47 HB -0.00 0.01 0.11 -0.04 4.32 4.39 2bheA1 THR 47 HG23 0.00 0.03 0.05 -0.04 1.22 1.26 2bheA1 ALA 48 H -0.02 -0.07 -0.15 -0.55 8.40 7.61 2bheA1 ALA 48 HA -0.01 0.14 0.45 -0.75 4.34 4.16 2bheA1 ALA 48 HB3 -0.04 0.04 -0.05 -0.04 1.41 1.32 2bheA1 ILE 49 H -0.07 0.11 -0.24 -0.55 8.25 7.50 2bheA1 ILE 49 HA -0.05 0.03 0.26 -0.75 4.18 3.66 2bheA1 ILE 49 HB -0.11 -0.05 0.11 -0.04 1.89 1.81 2bheA1 ILE 49 HG12 -0.08 -0.05 0.01 -0.04 1.49 1.34 2bheA1 ILE 49 HG13 -0.04 0.01 0.02 -0.04 1.21 1.16 2bheA1 ILE 49 HG23 -0.02 0.09 -0.10 -0.04 0.93 0.87 2bheA1 ILE 49 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 2bheA1 ARG 50 H -0.02 0.11 -0.66 -0.55 8.46 7.33 2bheA1 ARG 50 HA -0.01 0.10 0.52 -0.75 4.34 4.20 2bheA1 ARG 50 HB2 -0.01 0.04 0.17 -0.04 1.90 2.07 2bheA1 ARG 50 HB3 -0.00 0.03 0.01 -0.04 1.80 1.79 2bheA1 ARG 50 HG2 -0.00 0.01 -0.02 -0.04 1.67 1.62 2bheA1 ARG 50 HG3 -0.01 0.05 0.03 -0.04 1.67 1.70 2bheA1 ARG 50 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 2bheA1 ARG 50 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.18 2bheA1 GLU 51 H -0.01 0.66 0.11 -0.55 8.60 8.82 2bheA1 GLU 51 HA -0.00 0.05 0.35 -0.75 4.29 3.94 2bheA1 GLU 51 HB2 0.00 0.13 0.21 -0.04 2.09 2.38 2bheA1 GLU 51 HB3 0.00 -0.01 -0.02 -0.04 1.99 1.92 2bheA1 GLU 51 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 2bheA1 GLU 51 HG3 0.01 -0.03 0.04 -0.04 2.34 2.32 2bheA1 ILE 52 H -0.02 0.68 -0.08 -0.55 8.25 8.28 2bheA1 ILE 52 HA -0.02 0.05 0.33 -0.75 4.18 3.80 2bheA1 ILE 52 HB -0.03 -0.02 -0.10 -0.04 1.89 1.69 2bheA1 ILE 52 HG12 -0.03 0.12 -0.02 -0.04 1.49 1.52 2bheA1 ILE 52 HG13 -0.04 0.00 -0.11 -0.04 1.21 1.02 2bheA1 ILE 52 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.79 2bheA1 ILE 52 HD13 -0.05 -0.07 -0.32 -0.04 0.88 0.40 2bheA1 SER 53 H -0.02 0.32 -0.34 -0.55 8.46 7.87 2bheA1 SER 53 HA -0.03 -0.05 0.35 -0.75 4.49 4.00 2bheA1 SER 53 HB2 -0.01 0.21 0.29 -0.04 3.95 4.39 2bheA1 SER 53 HB3 -0.01 -0.06 0.02 -0.04 3.93 3.83 2bheA1 LEU 54 H -0.02 0.43 -0.38 -0.55 8.37 7.86 2bheA1 LEU 54 HA -0.02 -0.04 0.42 -0.75 4.35 3.96 2bheA1 LEU 54 HB2 -0.01 0.43 0.26 -0.04 1.64 2.27 2bheA1 LEU 54 HB3 -0.02 -0.04 -0.04 -0.04 1.64 1.51 2bheA1 LEU 54 HG -0.00 -0.01 0.02 -0.04 1.64 1.60 2bheA1 LEU 54 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.88 2bheA1 LEU 54 HD23 -0.00 0.05 -0.10 -0.04 0.89 0.80 2bheA1 LEU 55 H -0.04 0.61 -0.28 -0.55 8.37 8.12 2bheA1 LEU 55 HA -0.09 -0.00 0.32 -0.75 4.35 3.83 2bheA1 LEU 55 HB2 -0.04 0.24 0.17 -0.04 1.64 1.97 2bheA1 LEU 55 HB3 -0.08 -0.09 0.03 -0.04 1.64 1.46 2bheA1 LEU 55 HG -0.04 0.12 0.03 -0.04 1.64 1.71 2bheA1 LEU 55 HD13 -0.01 -0.05 -0.07 -0.04 0.93 0.76 2bheA1 LEU 55 HD23 -0.18 -0.01 -0.04 -0.04 0.89 0.62 2bheA1 LYS 56 H -0.04 0.37 -0.29 -0.55 8.42 7.90 2bheA1 LYS 56 HA -0.04 0.04 0.39 -0.75 4.32 3.96 2bheA1 LYS 56 HB2 -0.02 0.04 0.06 -0.04 1.87 1.90 2bheA1 LYS 56 HB3 -0.03 0.01 0.04 -0.04 1.79 1.77 2bheA1 LYS 56 HG2 -0.05 -0.08 -0.04 -0.04 1.46 1.24 2bheA1 LYS 56 HG3 -0.03 0.15 0.17 -0.04 1.46 1.72 2bheA1 LYS 56 HD2 -0.05 0.13 -0.18 -0.04 1.69 1.55 2bheA1 LYS 56 HD3 -0.05 -0.16 -0.13 -0.04 1.68 1.30 2bheA1 LYS 56 HE2 -0.02 0.04 0.02 -0.04 2.99 2.99 2bheA1 LYS 56 HE3 -0.02 -0.10 0.04 -0.04 2.99 2.86 2bheA1 GLU 57 H -0.03 0.38 -0.27 -0.55 8.60 8.14 2bheA1 GLU 57 HA -0.01 0.13 0.63 -0.75 4.29 4.28 2bheA1 GLU 57 HB2 -0.01 0.04 0.11 -0.04 2.09 2.19 2bheA1 GLU 57 HB3 -0.01 -0.01 0.11 -0.04 1.99 2.04 2bheA1 GLU 57 HG2 0.00 -0.04 0.04 -0.04 2.34 2.30 2bheA1 GLU 57 HG3 0.01 -0.03 0.11 -0.04 2.34 2.38 2bheA1 LEU 58 H -0.04 0.55 -0.55 -0.55 8.37 7.77 2bheA1 LEU 58 HA 0.02 0.06 0.64 -0.75 4.35 4.32 2bheA1 LEU 58 HB2 -0.10 -0.01 0.08 -0.04 1.64 1.57 2bheA1 LEU 58 HB3 -0.12 0.12 0.24 -0.04 1.64 1.85 2bheA1 LEU 58 HG 0.13 -0.03 -0.09 -0.04 1.64 1.60 2bheA1 LEU 58 HD13 -0.15 -0.01 -0.04 -0.04 0.93 0.69 2bheA1 LEU 58 HD23 -0.39 -0.03 -0.01 -0.04 0.89 0.42 2bheA1 ASN 59 H 0.07 0.36 -0.00 -0.55 8.53 8.41 2bheA1 ASN 59 HA -0.05 0.17 0.85 -0.75 4.76 4.99 2bheA1 ASN 59 HB2 -0.02 -0.01 0.09 -0.04 2.88 2.89 2bheA1 ASN 59 HB3 -0.05 -0.06 -0.03 -0.04 2.79 2.60 2bheA1 ASN 59 HD21 -0.01 0.17 0.06 -0.04 7.03 7.21 2bheA1 ASN 59 HD22 -0.00 -0.07 0.01 -0.04 7.74 7.64 2bheA1 HIS 60 H -0.10 0.40 0.21 -0.55 8.41 8.38 2bheA1 HIS 60 HA -0.41 0.15 0.62 -0.75 4.63 4.23 2bheA1 HIS 60 HB2 -1.54 0.12 -0.24 -0.04 3.26 1.57 2bheA1 HIS 60 HB3 -0.34 -0.03 -0.05 -0.04 3.20 2.74 2bheA1 HIS 60 HD2 -0.79 0.06 0.04 -0.04 6.97 6.24 2bheA1 HIS 60 HE1 -0.09 0.02 -0.16 -0.04 7.75 7.48 2bheA1 PRO 61 HA -0.12 0.09 0.39 -0.51 4.44 4.28 2bheA1 PRO 61 HB2 -0.20 0.05 -0.01 -0.04 2.28 2.07 2bheA1 PRO 61 HB3 -0.13 0.03 0.09 -0.04 2.02 1.97 2bheA1 PRO 61 HG2 -0.36 0.06 0.07 -0.04 2.03 1.76 2bheA1 PRO 61 HG3 -0.24 0.05 0.08 -0.04 2.03 1.88 2bheA1 PRO 61 HD2 -1.68 0.11 0.19 -0.04 3.68 2.27 2bheA1 PRO 61 HD3 -0.52 0.18 0.18 -0.04 3.65 3.45 2bheA1 ASN 62 H 0.37 0.07 -0.36 -0.55 8.53 8.06 2bheA1 ASN 62 HA 0.04 0.27 0.90 -0.75 4.76 5.21 2bheA1 ASN 62 HB2 0.18 -0.08 0.11 -0.04 2.88 3.05 2bheA1 ASN 62 HB3 0.04 0.01 0.25 -0.04 2.79 3.05 2bheA1 ASN 62 HD21 0.03 -0.05 0.02 -0.04 7.03 6.99 2bheA1 ASN 62 HD22 0.02 0.40 0.17 -0.04 7.74 8.28 2bheA1 ILE 63 H 0.08 0.64 -0.26 -0.55 8.25 8.16 2bheA1 ILE 63 HA 0.14 0.06 0.95 -0.75 4.18 4.58 2bheA1 ILE 63 HB 0.05 -0.02 0.13 -0.04 1.89 2.01 2bheA1 ILE 63 HG12 0.35 -0.02 0.00 -0.04 1.49 1.78 2bheA1 ILE 63 HG13 0.12 -0.08 -0.34 -0.04 1.21 0.86 2bheA1 ILE 63 HG23 0.02 0.06 -0.10 -0.04 0.93 0.87 2bheA1 ILE 63 HD13 0.12 0.01 -0.09 -0.04 0.88 0.89 2bheA1 VAL 64 H 0.10 0.40 0.03 -0.55 8.24 8.22 2bheA1 VAL 64 HA 0.04 -0.03 0.35 -0.75 4.13 3.74 2bheA1 VAL 64 HB 0.05 -0.05 0.13 -0.04 2.12 2.22 2bheA1 VAL 64 HG13 0.06 -0.00 -0.11 -0.04 0.97 0.87 2bheA1 VAL 64 HG23 -0.01 0.00 -0.23 -0.04 0.95 0.66 2bheA1 LYS 65 H 0.06 0.01 0.20 -0.55 8.42 8.14 2bheA1 LYS 65 HA 0.04 0.24 0.55 -0.75 4.32 4.40 2bheA1 LYS 65 HB2 0.01 0.05 0.10 -0.04 1.87 2.00 2bheA1 LYS 65 HB3 0.04 -0.16 0.14 -0.04 1.79 1.77 2bheA1 LYS 65 HG2 0.02 -0.14 -0.59 -0.04 1.46 0.71 2bheA1 LYS 65 HG3 0.01 0.19 -0.06 -0.04 1.46 1.56 2bheA1 LYS 65 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 2bheA1 LYS 65 HD3 0.01 -0.09 -0.06 -0.04 1.68 1.49 2bheA1 LYS 65 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.89 2bheA1 LYS 65 HE3 -0.01 -0.08 0.00 -0.04 2.99 2.87 2bheA1 LEU 66 H 0.04 0.30 0.15 -0.55 8.37 8.31 2bheA1 LEU 66 HA -0.09 0.02 0.78 -0.75 4.35 4.31 2bheA1 LEU 66 HB2 0.09 -0.02 -0.01 -0.04 1.64 1.65 2bheA1 LEU 66 HB3 -0.04 0.08 -0.01 -0.04 1.64 1.64 2bheA1 LEU 66 HG -0.18 0.00 -0.43 -0.04 1.64 0.99 2bheA1 LEU 66 HD13 -0.82 0.03 -0.09 -0.04 0.93 0.01 2bheA1 LEU 66 HD23 -0.08 -0.03 -0.19 -0.04 0.89 0.56 2bheA1 LEU 67 H -0.17 0.72 0.47 -0.55 8.37 8.85 2bheA1 LEU 67 HA -0.03 0.12 0.52 -0.75 4.35 4.22 2bheA1 LEU 67 HB2 -0.05 -0.02 0.01 -0.04 1.64 1.54 2bheA1 LEU 67 HB3 0.00 -0.05 -0.08 -0.04 1.64 1.47 2bheA1 LEU 67 HG 0.03 -0.04 -0.18 -0.04 1.64 1.41 2bheA1 LEU 67 HD13 0.05 -0.02 -0.19 -0.04 0.93 0.73 2bheA1 LEU 67 HD23 0.02 0.01 -0.15 -0.04 0.89 0.73 2bheA1 ASP 68 H -0.16 0.39 0.30 -0.55 8.40 8.39 2bheA1 ASP 68 HA -0.04 0.23 0.92 -0.75 4.63 4.98 2bheA1 ASP 68 HB2 -0.01 -0.08 -0.05 -0.04 2.71 2.54 2bheA1 ASP 68 HB3 0.02 0.03 -0.04 -0.04 2.70 2.66 2bheA1 VAL 69 H -0.03 0.27 0.14 -0.55 8.24 8.07 2bheA1 VAL 69 HA -0.07 0.19 0.93 -0.75 4.13 4.43 2bheA1 VAL 69 HB -0.02 0.01 0.13 -0.04 2.12 2.20 2bheA1 VAL 69 HG13 -0.02 -0.02 -0.14 -0.04 0.97 0.75 2bheA1 VAL 69 HG23 -0.08 0.01 -0.24 -0.04 0.95 0.60 2bheA1 ILE 70 H 0.05 1.14 0.30 -0.55 8.25 9.19 2bheA1 ILE 70 HA 0.08 0.23 1.15 -0.75 4.18 4.89 2bheA1 ILE 70 HB 0.21 -0.01 0.16 -0.04 1.89 2.21 2bheA1 ILE 70 HG12 0.10 0.04 -0.10 -0.04 1.49 1.50 2bheA1 ILE 70 HG13 0.06 -0.10 -0.54 -0.04 1.21 0.59 2bheA1 ILE 70 HG23 0.17 -0.00 -0.16 -0.04 0.93 0.90 2bheA1 ILE 70 HD13 0.13 -0.00 -0.15 -0.04 0.88 0.81 2bheA1 HIS 71 H 0.13 0.23 0.07 -0.55 8.41 8.30 2bheA1 HIS 71 HA -0.02 0.05 0.82 -0.75 4.63 4.72 2bheA1 HIS 71 HB2 -0.01 0.00 0.03 -0.04 3.26 3.24 2bheA1 HIS 71 HB3 0.00 0.05 0.13 -0.04 3.20 3.34 2bheA1 HIS 71 HD2 -0.04 -0.15 -0.03 -0.04 6.97 6.70 2bheA1 HIS 71 HE1 -0.00 0.04 -0.01 -0.04 7.75 7.74 2bheA1 THR 72 H 0.09 0.08 -0.07 -0.55 8.28 7.83 2bheA1 THR 72 HA -0.19 0.04 0.55 -0.75 4.39 4.03 2bheA1 THR 72 HB 0.06 0.15 -0.60 -0.04 4.32 3.89 2bheA1 THR 72 HG23 0.25 0.04 -0.20 -0.04 1.22 1.27 2bheA1 GLU 73 H -0.08 0.18 0.11 -0.55 8.60 8.27 2bheA1 GLU 73 HA -0.01 0.04 0.31 -0.75 4.29 3.88 2bheA1 GLU 73 HB2 0.06 0.15 -0.46 -0.04 2.09 1.80 2bheA1 GLU 73 HB3 0.03 0.05 0.18 -0.04 1.99 2.22 2bheA1 GLU 73 HG2 0.01 -0.05 -0.00 -0.04 2.34 2.26 2bheA1 GLU 73 HG3 0.04 0.04 -0.07 -0.04 2.34 2.30 2bheA1 ASN 74 H -0.02 -0.02 -0.33 -0.55 8.53 7.61 2bheA1 ASN 74 HA 0.22 -0.06 0.20 -0.75 4.76 4.36 2bheA1 ASN 74 HB2 0.04 0.06 -0.19 -0.04 2.88 2.75 2bheA1 ASN 74 HB3 0.04 0.05 0.24 -0.04 2.79 3.08 2bheA1 ASN 74 HD21 0.05 -0.00 0.01 -0.04 7.03 7.05 2bheA1 ASN 74 HD22 0.04 0.04 0.02 -0.04 7.74 7.79 2bheA1 LYS 75 H 0.01 0.14 -0.38 -0.55 8.42 7.63 2bheA1 LYS 75 HA -0.15 0.15 0.69 -0.75 4.32 4.26 2bheA1 LYS 75 HB2 -0.36 -0.02 0.18 -0.04 1.87 1.63 2bheA1 LYS 75 HB3 -0.21 -0.03 0.07 -0.04 1.79 1.57 2bheA1 LYS 75 HG2 -0.00 0.04 -0.50 -0.04 1.46 0.96 2bheA1 LYS 75 HG3 0.06 -0.10 -0.04 -0.04 1.46 1.34 2bheA1 LYS 75 HD2 0.00 -0.10 -0.02 -0.04 1.69 1.53 2bheA1 LYS 75 HD3 -0.01 0.27 -0.19 -0.04 1.68 1.71 2bheA1 LYS 75 HE2 0.02 -0.05 0.02 -0.04 2.99 2.94 2bheA1 LYS 75 HE3 0.03 0.02 0.06 -0.04 2.99 3.05 2bheA1 LEU 76 H -0.11 0.13 -0.06 -0.55 8.37 7.78 2bheA1 LEU 76 HA -0.07 0.10 0.46 -0.75 4.35 4.08 2bheA1 LEU 76 HB2 -0.10 -0.01 0.11 -0.04 1.64 1.59 2bheA1 LEU 76 HB3 -0.09 -0.05 0.09 -0.04 1.64 1.55 2bheA1 LEU 76 HG -0.05 0.05 -0.26 -0.04 1.64 1.33 2bheA1 LEU 76 HD13 -0.04 0.02 -0.18 -0.04 0.93 0.69 2bheA1 LEU 76 HD23 -0.08 0.00 -0.12 -0.04 0.89 0.65 2bheA1 TYR 77 H 0.00 0.72 0.41 -0.55 8.29 8.88 2bheA1 TYR 77 HA -0.01 0.25 1.01 -0.75 4.56 5.06 2bheA1 TYR 77 HB2 -0.04 -0.08 0.19 -0.04 3.06 3.09 2bheA1 TYR 77 HB3 -0.10 -0.02 -0.05 -0.04 2.98 2.76 2bheA1 TYR 77 HD2 -0.00 -0.06 -0.02 -0.04 7.15 7.03 2bheA1 TYR 77 HE2 0.00 -0.07 -0.04 -0.04 6.85 6.70 2bheA1 LEU 78 H 0.06 0.64 0.29 -0.55 8.37 8.81 2bheA1 LEU 78 HA -0.19 0.20 1.02 -0.75 4.35 4.63 2bheA1 LEU 78 HB2 0.08 -0.07 0.11 -0.04 1.64 1.73 2bheA1 LEU 78 HB3 -0.62 0.06 0.00 -0.04 1.64 1.05 2bheA1 LEU 78 HG 0.02 0.02 -0.11 -0.04 1.64 1.53 2bheA1 LEU 78 HD13 0.11 0.00 -0.09 -0.04 0.93 0.90 2bheA1 LEU 78 HD23 -0.07 -0.00 -0.30 -0.04 0.89 0.48 2bheA1 VAL 79 H -0.33 0.92 0.32 -0.55 8.24 8.59 2bheA1 VAL 79 HA -0.20 0.23 0.99 -0.75 4.13 4.39 2bheA1 VAL 79 HB -0.14 -0.15 0.19 -0.04 2.12 1.98 2bheA1 VAL 79 HG13 -0.06 0.00 -0.17 -0.04 0.97 0.70 2bheA1 VAL 79 HG23 -0.34 0.01 -0.24 -0.04 0.95 0.33 2bheA1 PHE 80 H 0.10 0.70 0.34 -0.55 8.34 8.93 2bheA1 PHE 80 HA 0.01 0.13 1.17 -0.75 4.62 5.17 2bheA1 PHE 80 HB2 0.03 -0.02 0.06 -0.04 3.15 3.18 2bheA1 PHE 80 HB3 0.02 0.11 0.06 -0.04 3.06 3.21 2bheA1 PHE 80 HD2 0.00 0.15 -0.16 -0.04 7.28 7.23 2bheA1 PHE 80 HE2 -0.03 0.00 -0.09 -0.04 7.38 7.23 2bheA1 PHE 80 HZ -0.06 0.00 -0.09 -0.04 7.32 7.13 2bheA1 GLU 81 H 0.17 0.56 0.26 -0.55 8.60 9.05 2bheA1 GLU 81 HA 0.12 0.06 0.59 -0.75 4.29 4.31 2bheA1 GLU 81 HB2 0.07 0.03 0.15 -0.04 2.09 2.31 2bheA1 GLU 81 HB3 0.09 0.02 0.25 -0.04 1.99 2.30 2bheA1 GLU 81 HG2 0.05 -0.07 -0.30 -0.04 2.34 1.98 2bheA1 GLU 81 HG3 0.06 0.12 -0.18 -0.04 2.34 2.29 2bheA1 PHE 82 H 0.21 0.21 0.21 -0.55 8.34 8.43 2bheA1 PHE 82 HA 0.00 0.12 0.74 -0.75 4.62 4.73 2bheA1 PHE 82 HB2 -0.00 -0.11 -0.32 -0.04 3.15 2.68 2bheA1 PHE 82 HB3 -0.02 0.11 -0.05 -0.04 3.06 3.06 2bheA1 PHE 82 HD2 -0.11 -0.03 -0.22 -0.04 7.28 6.88 2bheA1 PHE 82 HE2 -0.79 -0.04 -0.13 -0.04 7.38 6.38 2bheA1 PHE 82 HZ -0.30 -0.00 -0.10 -0.04 7.32 6.87 2bheA1 LEU 83 H -0.66 0.27 0.09 -0.55 8.37 7.53 2bheA1 LEU 83 HA -0.27 0.15 0.77 -0.75 4.35 4.24 2bheA1 LEU 83 HB2 -0.22 -0.00 -0.08 -0.04 1.64 1.30 2bheA1 LEU 83 HB3 -0.19 0.07 -0.14 -0.04 1.64 1.34 2bheA1 LEU 83 HG -0.09 0.02 -0.35 -0.04 1.64 1.17 2bheA1 LEU 83 HD13 -0.04 0.07 -0.04 -0.04 0.93 0.88 2bheA1 LEU 83 HD23 -0.06 -0.02 -0.41 -0.04 0.89 0.36 2bheA1 HIS 84 H -0.00 0.13 0.14 -0.55 8.41 8.14 2bheA1 HIS 84 HA -0.39 0.13 0.29 -0.75 4.63 3.90 2bheA1 HIS 84 HB2 -0.05 -0.01 0.09 -0.04 3.26 3.25 2bheA1 HIS 84 HB3 0.01 -0.01 0.04 -0.04 3.20 3.19 2bheA1 HIS 84 HD2 0.18 -0.01 -0.00 -0.04 6.97 7.10 2bheA1 HIS 84 HE1 0.21 0.03 -0.03 -0.04 7.75 7.92 2bheA1 GLN 85 H -0.11 0.26 -0.06 -0.55 8.47 8.01 2bheA1 GLN 85 HA -0.02 0.21 0.98 -0.75 4.36 4.78 2bheA1 GLN 85 HB2 0.02 -0.00 -0.35 -0.04 2.15 1.78 2bheA1 GLN 85 HB3 -0.04 0.02 -0.09 -0.04 2.02 1.88 2bheA1 GLN 85 HG2 0.05 0.08 -0.11 -0.04 2.40 2.38 2bheA1 GLN 85 HG3 0.04 -0.08 0.13 -0.04 2.39 2.44 2bheA1 GLN 85 HE21 0.07 0.04 -0.15 -0.04 6.97 6.89 2bheA1 GLN 85 HE22 0.06 0.05 -0.12 -0.04 7.69 7.63 2bheA1 ASP 86 H -0.01 0.11 0.19 -0.55 8.40 8.15 2bheA1 ASP 86 HA -0.08 0.32 1.28 -0.75 4.63 5.40 2bheA1 ASP 86 HB2 -0.06 0.17 0.25 -0.04 2.71 3.02 2bheA1 ASP 86 HB3 -0.06 0.08 0.04 -0.04 2.70 2.73 2bheA1 LEU 87 H -0.06 0.78 0.35 -0.55 8.37 8.89 2bheA1 LEU 87 HA 0.10 0.05 0.28 -0.75 4.35 4.02 2bheA1 LEU 87 HB2 -0.10 0.04 0.04 -0.04 1.64 1.58 2bheA1 LEU 87 HB3 -0.04 0.07 0.20 -0.04 1.64 1.83 2bheA1 LEU 87 HG 0.12 -0.05 -0.12 -0.04 1.64 1.55 2bheA1 LEU 87 HD13 0.19 0.01 -0.07 -0.04 0.93 1.01 2bheA1 LEU 87 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 2bheA1 LYS 88 H -0.00 0.24 -0.29 -0.55 8.42 7.81 2bheA1 LYS 88 HA 0.05 0.09 0.33 -0.75 4.32 4.04 2bheA1 LYS 88 HB2 -0.01 -0.08 -0.06 -0.04 1.87 1.67 2bheA1 LYS 88 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.70 2bheA1 LYS 88 HG2 0.00 0.03 -0.14 -0.04 1.46 1.31 2bheA1 LYS 88 HG3 0.03 0.02 -0.26 -0.04 1.46 1.20 2bheA1 LYS 88 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.63 2bheA1 LYS 88 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2bheA1 LYS 88 HE2 0.01 0.03 -0.05 -0.04 2.99 2.94 2bheA1 LYS 88 HE3 0.05 0.02 -0.04 -0.04 2.99 2.98 2bheA1 LYS 89 H 0.04 0.11 -0.24 -0.55 8.42 7.78 2bheA1 LYS 89 HA 0.04 0.08 0.42 -0.75 4.32 4.10 2bheA1 LYS 89 HB2 0.03 0.01 0.10 -0.04 1.87 1.96 2bheA1 LYS 89 HB3 0.05 -0.03 0.15 -0.04 1.79 1.92 2bheA1 LYS 89 HG2 0.06 0.01 -0.02 -0.04 1.46 1.47 2bheA1 LYS 89 HG3 0.07 0.02 -0.35 -0.04 1.46 1.17 2bheA1 LYS 89 HD2 0.03 -0.02 0.05 -0.04 1.69 1.71 2bheA1 LYS 89 HD3 0.03 0.02 0.02 -0.04 1.68 1.72 2bheA1 LYS 89 HE2 0.04 -0.01 -0.02 -0.04 2.99 2.96 2bheA1 LYS 89 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2bheA1 PHE 90 H 0.20 0.37 -0.23 -0.55 8.34 8.12 2bheA1 PHE 90 HA 0.03 0.03 0.40 -0.75 4.62 4.31 2bheA1 PHE 90 HB2 0.03 -0.02 -0.02 -0.04 3.15 3.10 2bheA1 PHE 90 HB3 0.04 0.06 0.08 -0.04 3.06 3.19 2bheA1 PHE 90 HD2 0.11 -0.01 -0.11 -0.04 7.28 7.22 2bheA1 PHE 90 HE2 0.10 0.03 -0.13 -0.04 7.38 7.35 2bheA1 PHE 90 HZ 0.06 -0.02 -0.07 -0.04 7.32 7.25 2bheA1 MET 91 H 0.11 0.79 -0.07 -0.55 8.47 8.76 2bheA1 MET 91 HA -0.12 0.03 0.46 -0.75 4.52 4.14 2bheA1 MET 91 HB2 0.05 0.04 0.14 -0.04 2.15 2.34 2bheA1 MET 91 HB3 0.03 0.03 -0.06 -0.04 2.03 1.98 2bheA1 MET 91 HG2 0.09 -0.00 -0.02 -0.04 2.63 2.66 2bheA1 MET 91 HG3 0.14 0.11 -0.02 -0.04 2.56 2.75 2bheA1 MET 91 HE3 0.08 -0.03 -0.16 -0.04 2.10 1.95 2bheA1 ASP 92 H 0.01 0.51 -0.10 -0.55 8.40 8.27 2bheA1 ASP 92 HA -0.01 0.05 0.41 -0.75 4.63 4.32 2bheA1 ASP 92 HB2 0.01 0.07 0.17 -0.04 2.71 2.91 2bheA1 ASP 92 HB3 0.00 -0.04 0.04 -0.04 2.70 2.66 2bheA1 ALA 93 H -0.06 0.50 -0.23 -0.55 8.40 8.06 2bheA1 ALA 93 HA -0.04 0.04 0.58 -0.75 4.34 4.16 2bheA1 ALA 93 HB3 -0.04 -0.00 0.11 -0.04 1.41 1.43 2bheA1 SER 94 H -0.22 0.45 -0.32 -0.55 8.46 7.83 2bheA1 SER 94 HA -0.15 0.13 0.85 -0.75 4.49 4.56 2bheA1 SER 94 HB2 -0.31 0.07 0.03 -0.04 3.95 3.70 2bheA1 SER 94 HB3 -0.21 -0.07 -0.13 -0.04 3.93 3.48 2bheA1 ALA 95 H -0.08 0.32 -0.37 -0.55 8.40 7.72 2bheA1 ALA 95 HA -0.05 0.07 0.29 -0.75 4.34 3.90 2bheA1 ALA 95 HB3 -0.03 0.01 0.12 -0.04 1.41 1.46 2bheA1 LEU 96 H -0.04 0.09 -0.36 -0.55 8.37 7.51 2bheA1 LEU 96 HA -0.03 0.14 0.42 -0.75 4.35 4.14 2bheA1 LEU 96 HB2 -0.03 -0.00 0.02 -0.04 1.64 1.59 2bheA1 LEU 96 HB3 -0.02 -0.01 0.04 -0.04 1.64 1.61 2bheA1 LEU 96 HG -0.02 0.02 0.01 -0.04 1.64 1.60 2bheA1 LEU 96 HD13 -0.01 -0.01 0.00 -0.04 0.93 0.87 2bheA1 LEU 96 HD23 -0.02 -0.01 -0.16 -0.04 0.89 0.66 2bheA1 THR 97 H -0.04 0.10 -0.15 -0.55 8.28 7.63 2bheA1 THR 97 HA -0.02 0.12 0.80 -0.75 4.39 4.54 2bheA1 THR 97 HB -0.02 -0.06 0.07 -0.04 4.32 4.27 2bheA1 THR 97 HG23 -0.03 -0.02 -0.02 -0.04 1.22 1.11 2bheA1 GLY 98 H -0.05 0.52 0.02 -0.55 8.43 8.37 2bheA1 GLY 98 HA2 -0.04 0.01 0.34 -0.51 4.01 3.80 2bheA1 GLY 98 HA3 -0.02 0.12 0.48 -0.51 4.01 4.08 2bheA1 ILE 99 H -0.02 0.17 0.09 -0.55 8.25 7.93 2bheA1 ILE 99 HA -0.01 0.07 0.58 -0.75 4.18 4.07 2bheA1 ILE 99 HB 0.07 0.03 0.04 -0.04 1.89 2.00 2bheA1 ILE 99 HG12 -0.20 -0.00 -0.06 -0.04 1.49 1.19 2bheA1 ILE 99 HG13 -0.10 0.03 0.02 -0.04 1.21 1.11 2bheA1 ILE 99 HG23 0.16 0.00 -0.19 -0.04 0.93 0.86 2bheA1 ILE 99 HD13 0.23 -0.02 -0.09 -0.04 0.88 0.97 2bheA1 PRO 100 HA 0.01 0.13 0.39 -0.51 4.44 4.46 2bheA1 PRO 100 HB2 -0.00 -0.16 -0.00 -0.04 2.28 2.08 2bheA1 PRO 100 HB3 0.00 0.07 0.11 -0.04 2.02 2.16 2bheA1 PRO 100 HG2 0.02 -0.02 0.07 -0.04 2.03 2.05 2bheA1 PRO 100 HG3 0.02 0.11 0.10 -0.04 2.03 2.21 2bheA1 PRO 100 HD2 0.07 -0.00 0.17 -0.04 3.68 3.87 2bheA1 PRO 100 HD3 0.03 0.29 0.25 -0.04 3.65 4.18 2bheA1 LEU 101 H 0.02 0.19 0.18 -0.55 8.37 8.22 2bheA1 LEU 101 HA 0.08 0.08 0.38 -0.75 4.35 4.14 2bheA1 LEU 101 HB2 0.06 0.10 0.15 -0.04 1.64 1.90 2bheA1 LEU 101 HB3 0.02 0.02 0.14 -0.04 1.64 1.78 2bheA1 LEU 101 HG 0.03 -0.03 -0.26 -0.04 1.64 1.33 2bheA1 LEU 101 HD13 0.27 -0.01 0.03 -0.04 0.93 1.18 2bheA1 LEU 101 HD23 0.06 0.00 0.00 -0.04 0.89 0.91 2bheA1 PRO 102 HA -0.06 0.07 0.38 -0.51 4.44 4.32 2bheA1 PRO 102 HB2 -0.05 0.05 -0.09 -0.04 2.28 2.15 2bheA1 PRO 102 HB3 -0.06 0.06 0.05 -0.04 2.02 2.04 2bheA1 PRO 102 HG2 -0.03 0.07 0.02 -0.04 2.03 2.05 2bheA1 PRO 102 HG3 -0.03 0.06 0.04 -0.04 2.03 2.05 2bheA1 PRO 102 HD2 -0.01 0.07 -0.18 -0.04 3.68 3.51 2bheA1 PRO 102 HD3 -0.01 0.08 0.09 -0.04 3.65 3.78 2bheA1 LEU 103 H -0.04 0.35 -0.40 -0.55 8.37 7.73 2bheA1 LEU 103 HA -0.21 0.13 0.57 -0.75 4.35 4.09 2bheA1 LEU 103 HB2 -0.10 -0.04 -0.05 -0.04 1.64 1.41 2bheA1 LEU 103 HB3 -0.07 0.15 -0.02 -0.04 1.64 1.66 2bheA1 LEU 103 HG -0.86 -0.04 -0.21 -0.04 1.64 0.49 2bheA1 LEU 103 HD13 -0.43 -0.01 -0.15 -0.04 0.93 0.30 2bheA1 LEU 103 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.76 2bheA1 ILE 104 H 0.01 0.50 -0.10 -0.55 8.25 8.11 2bheA1 ILE 104 HA 0.13 0.02 0.41 -0.75 4.18 4.00 2bheA1 ILE 104 HB 0.16 0.09 0.12 -0.04 1.89 2.22 2bheA1 ILE 104 HG12 0.16 -0.07 -0.12 -0.04 1.49 1.42 2bheA1 ILE 104 HG13 0.10 0.08 -0.27 -0.04 1.21 1.07 2bheA1 ILE 104 HG23 0.35 -0.02 -0.17 -0.04 0.93 1.05 2bheA1 ILE 104 HD13 0.11 0.02 -0.20 -0.04 0.88 0.77 2bheA1 LYS 105 H 0.05 0.65 -0.17 -0.55 8.42 8.39 2bheA1 LYS 105 HA 0.19 -0.01 0.33 -0.75 4.32 4.08 2bheA1 LYS 105 HB2 -0.21 -0.04 0.03 -0.04 1.87 1.62 2bheA1 LYS 105 HB3 -0.08 0.09 0.10 -0.04 1.79 1.86 2bheA1 LYS 105 HG2 -0.04 0.03 -0.23 -0.04 1.46 1.19 2bheA1 LYS 105 HG3 -0.07 -0.07 -0.03 -0.04 1.46 1.25 2bheA1 LYS 105 HD2 -0.25 0.00 -0.13 -0.04 1.69 1.27 2bheA1 LYS 105 HD3 -0.40 0.02 -0.02 -0.04 1.68 1.23 2bheA1 LYS 105 HE2 -2.09 -0.06 -0.04 -0.04 2.99 0.76 2bheA1 LYS 105 HE3 -0.46 -0.02 -0.07 -0.04 2.99 2.40 2bheA1 SER 106 H -0.02 0.32 -0.29 -0.55 8.46 7.93 2bheA1 SER 106 HA 0.05 0.07 0.53 -0.75 4.49 4.39 2bheA1 SER 106 HB2 -0.06 0.16 0.28 -0.04 3.95 4.29 2bheA1 SER 106 HB3 -0.14 0.02 0.18 -0.04 3.93 3.96 2bheA1 TYR 107 H 0.10 0.50 -0.24 -0.55 8.29 8.09 2bheA1 TYR 107 HA 0.03 0.04 0.39 -0.75 4.56 4.26 2bheA1 TYR 107 HB2 0.08 0.16 0.15 -0.04 3.06 3.41 2bheA1 TYR 107 HB3 0.04 -0.10 -0.08 -0.04 2.98 2.81 2bheA1 TYR 107 HD2 0.05 -0.02 -0.13 -0.04 7.15 7.01 2bheA1 TYR 107 HE2 -0.07 0.04 -0.23 -0.04 6.85 6.55 2bheA1 LEU 108 H 0.21 0.65 -0.08 -0.55 8.37 8.60 2bheA1 LEU 108 HA 0.07 -0.02 0.41 -0.75 4.35 4.05 2bheA1 LEU 108 HB2 -0.02 0.09 0.09 -0.04 1.64 1.76 2bheA1 LEU 108 HB3 0.25 0.09 0.08 -0.04 1.64 2.02 2bheA1 LEU 108 HG 0.19 -0.02 -0.21 -0.04 1.64 1.56 2bheA1 LEU 108 HD13 -0.07 -0.02 -0.02 -0.04 0.93 0.78 2bheA1 LEU 108 HD23 -1.03 -0.00 -0.08 -0.04 0.89 -0.27 2bheA1 PHE 109 H 0.28 0.54 -0.30 -0.55 8.34 8.31 2bheA1 PHE 109 HA -0.55 -0.01 0.39 -0.75 4.62 3.69 2bheA1 PHE 109 HB2 -0.31 0.08 0.14 -0.04 3.15 3.01 2bheA1 PHE 109 HB3 -0.10 0.18 0.15 -0.04 3.06 3.24 2bheA1 PHE 109 HD2 -0.88 0.01 -0.07 -0.04 7.28 6.30 2bheA1 PHE 109 HE2 -0.15 0.07 0.01 -0.04 7.38 7.27 2bheA1 PHE 109 HZ -0.08 -0.02 -0.01 -0.04 7.32 7.17 2bheA1 GLN 110 H 0.15 0.54 -0.16 -0.55 8.47 8.44 2bheA1 GLN 110 HA -0.03 0.02 0.51 -0.75 4.36 4.12 2bheA1 GLN 110 HB2 0.10 0.07 0.19 -0.04 2.15 2.48 2bheA1 GLN 110 HB3 0.04 -0.03 0.08 -0.04 2.02 2.07 2bheA1 GLN 110 HG2 0.11 -0.08 0.06 -0.04 2.40 2.45 2bheA1 GLN 110 HG3 0.18 0.24 0.11 -0.04 2.39 2.89 2bheA1 GLN 110 HE21 0.19 0.54 0.15 -0.04 6.97 7.81 2bheA1 GLN 110 HE22 0.18 0.03 -0.15 -0.04 7.69 7.71 2bheA1 LEU 111 H -0.00 0.59 -0.21 -0.55 8.37 8.19 2bheA1 LEU 111 HA -0.06 0.02 0.49 -0.75 4.35 4.05 2bheA1 LEU 111 HB2 -0.01 0.27 0.19 -0.04 1.64 2.04 2bheA1 LEU 111 HB3 -0.05 -0.06 -0.03 -0.04 1.64 1.46 2bheA1 LEU 111 HG -0.08 -0.08 -0.06 -0.04 1.64 1.38 2bheA1 LEU 111 HD13 -0.07 -0.01 -0.17 -0.04 0.93 0.63 2bheA1 LEU 111 HD23 -0.05 0.02 -0.14 -0.04 0.89 0.69 2bheA1 LEU 112 H -0.12 0.77 -0.05 -0.55 8.37 8.42 2bheA1 LEU 112 HA -0.11 -0.08 0.51 -0.75 4.35 3.92 2bheA1 LEU 112 HB2 -0.33 0.18 0.12 -0.04 1.64 1.57 2bheA1 LEU 112 HB3 -0.18 -0.03 0.00 -0.04 1.64 1.40 2bheA1 LEU 112 HG -0.04 0.14 0.05 -0.04 1.64 1.75 2bheA1 LEU 112 HD13 0.06 -0.02 -0.19 -0.04 0.93 0.74 2bheA1 LEU 112 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.80 2bheA1 GLN 113 H -0.27 0.46 -0.37 -0.55 8.47 7.74 2bheA1 GLN 113 HA -0.18 0.01 0.45 -0.75 4.36 3.87 2bheA1 GLN 113 HB2 -0.09 0.15 0.19 -0.04 2.15 2.35 2bheA1 GLN 113 HB3 0.04 -0.08 0.00 -0.04 2.02 1.94 2bheA1 GLN 113 HG2 -0.31 -0.07 0.03 -0.04 2.40 2.01 2bheA1 GLN 113 HG3 -0.76 0.23 0.08 -0.04 2.39 1.90 2bheA1 GLN 113 HE21 0.10 -0.01 -0.02 -0.04 6.97 7.00 2bheA1 GLN 113 HE22 -0.03 -0.04 -0.01 -0.04 7.69 7.57 2bheA1 GLY 114 H -0.11 0.53 -0.15 -0.55 8.43 8.15 2bheA1 GLY 114 HA2 -0.53 -0.03 0.38 -0.51 4.01 3.32 2bheA1 GLY 114 HA3 -0.09 0.12 0.30 -0.51 4.01 3.84 2bheA1 LEU 115 H -0.14 0.65 -0.07 -0.55 8.37 8.26 2bheA1 LEU 115 HA -0.24 -0.00 0.40 -0.75 4.35 3.75 2bheA1 LEU 115 HB2 -0.18 0.12 0.16 -0.04 1.64 1.69 2bheA1 LEU 115 HB3 -0.58 -0.10 0.00 -0.04 1.64 0.92 2bheA1 LEU 115 HG -0.12 0.13 0.02 -0.04 1.64 1.63 2bheA1 LEU 115 HD13 -0.01 -0.01 -0.11 -0.04 0.93 0.76 2bheA1 LEU 115 HD23 -0.14 -0.03 0.03 -0.04 0.89 0.71 2bheA1 ALA 116 H -0.13 0.71 -0.20 -0.55 8.40 8.23 2bheA1 ALA 116 HA -0.00 -0.13 0.35 -0.75 4.34 3.81 2bheA1 ALA 116 HB3 -0.03 0.01 0.01 -0.04 1.41 1.37 2bheA1 PHE 117 H -0.02 0.48 -0.36 -0.55 8.34 7.88 2bheA1 PHE 117 HA 0.03 0.02 0.49 -0.75 4.62 4.41 2bheA1 PHE 117 HB2 -0.38 0.01 0.11 -0.04 3.15 2.85 2bheA1 PHE 117 HB3 -0.40 0.14 0.18 -0.04 3.06 2.94 2bheA1 PHE 117 HD2 0.04 -0.02 -0.10 -0.04 7.28 7.17 2bheA1 PHE 117 HE2 0.01 -0.04 -0.14 -0.04 7.38 7.17 2bheA1 PHE 117 HZ -0.18 0.03 -0.00 -0.04 7.32 7.12 2bheA1 CYS 118 H 0.11 0.59 0.05 -0.55 8.50 8.71 2bheA1 CYS 118 HA -0.01 0.03 0.36 -0.75 4.58 4.21 2bheA1 CYS 118 HB2 0.08 -0.04 0.19 -0.04 2.97 3.16 2bheA1 CYS 118 HB3 0.27 0.11 -0.04 -0.04 2.97 3.26 2bheA1 HIS 119 H 0.01 0.83 -0.03 -0.55 8.41 8.68 2bheA1 HIS 119 HA 0.05 0.01 0.35 -0.75 4.63 4.29 2bheA1 HIS 119 HB2 0.03 0.10 0.14 -0.04 3.26 3.49 2bheA1 HIS 119 HB3 0.03 -0.10 0.04 -0.04 3.20 3.12 2bheA1 HIS 119 HD2 0.11 0.34 0.09 -0.04 6.97 7.46 2bheA1 HIS 119 HE1 0.06 -0.02 0.04 -0.04 7.75 7.79 2bheA1 SER 120 H 0.02 0.51 -0.34 -0.55 8.46 8.10 2bheA1 SER 120 HA -0.04 -0.04 0.50 -0.75 4.49 4.15 2bheA1 SER 120 HB2 -0.15 -0.11 0.13 -0.04 3.95 3.78 2bheA1 SER 120 HB3 -0.04 0.04 0.19 -0.04 3.93 4.08 2bheA1 HIS 121 H -0.02 0.47 -0.31 -0.55 8.41 8.00 2bheA1 HIS 121 HA -0.11 0.10 0.78 -0.75 4.63 4.65 2bheA1 HIS 121 HB2 -0.26 0.10 0.14 -0.04 3.26 3.20 2bheA1 HIS 121 HB3 -0.13 -0.06 0.13 -0.04 3.20 3.09 2bheA1 HIS 121 HD2 -0.10 -0.03 0.03 -0.04 6.97 6.82 2bheA1 HIS 121 HE1 -0.46 -0.04 -0.02 -0.04 7.75 7.18 2bheA1 ARG 122 H 0.03 0.36 -0.34 -0.55 8.46 7.96 2bheA1 ARG 122 HA 0.04 -0.00 0.28 -0.75 4.34 3.90 2bheA1 ARG 122 HB2 0.02 0.23 -0.44 -0.04 1.90 1.66 2bheA1 ARG 122 HB3 0.02 -0.07 0.24 -0.04 1.80 1.94 2bheA1 ARG 122 HG2 0.00 -0.07 0.03 -0.04 1.67 1.59 2bheA1 ARG 122 HG3 -0.00 0.04 -0.01 -0.04 1.67 1.67 2bheA1 ARG 122 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.10 2bheA1 ARG 122 HD3 -0.01 0.07 -0.16 -0.04 3.22 3.07 2bheA1 VAL 123 H 0.12 0.49 -0.21 -0.55 8.24 8.09 2bheA1 VAL 123 HA 0.11 0.17 0.88 -0.75 4.13 4.53 2bheA1 VAL 123 HB 0.12 -0.09 -0.01 -0.04 2.12 2.09 2bheA1 VAL 123 HG13 0.12 0.00 -0.16 -0.04 0.97 0.90 2bheA1 VAL 123 HG23 0.02 0.04 -0.19 -0.04 0.95 0.77 2bheA1 LEU 124 H 0.17 0.23 0.06 -0.55 8.37 8.29 2bheA1 LEU 124 HA 0.33 0.14 0.91 -0.75 4.35 4.98 2bheA1 LEU 124 HB2 0.21 0.06 -0.22 -0.04 1.64 1.65 2bheA1 LEU 124 HB3 0.20 -0.14 0.02 -0.04 1.64 1.68 2bheA1 LEU 124 HG 0.13 0.11 -0.10 -0.04 1.64 1.74 2bheA1 LEU 124 HD13 0.23 0.05 -0.31 -0.04 0.93 0.86 2bheA1 LEU 124 HD23 0.04 -0.04 -0.38 -0.04 0.89 0.48 2bheA1 HIS 125 H 0.26 0.06 0.12 -0.55 8.41 8.30 2bheA1 HIS 125 HA -0.08 0.22 0.78 -0.75 4.63 4.81 2bheA1 HIS 125 HB2 -0.46 0.09 0.06 -0.04 3.26 2.91 2bheA1 HIS 125 HB3 -0.13 -0.12 0.12 -0.04 3.20 3.02 2bheA1 HIS 125 HD2 -1.51 -0.00 -0.17 -0.04 6.97 5.24 2bheA1 HIS 125 HE1 -0.08 0.17 -0.24 -0.04 7.75 7.56 2bheA1 ARG 126 H 0.19 0.03 0.02 -0.55 8.46 8.14 2bheA1 ARG 126 HA 0.10 -0.01 0.25 -0.75 4.34 3.92 2bheA1 ARG 126 HB2 0.13 0.27 0.14 -0.04 1.90 2.39 2bheA1 ARG 126 HB3 0.14 -0.00 -0.01 -0.04 1.80 1.89 2bheA1 ARG 126 HG2 0.31 -0.06 -0.20 -0.04 1.67 1.67 2bheA1 ARG 126 HG3 0.20 0.01 -0.83 -0.04 1.67 1.00 2bheA1 ARG 126 HD2 0.19 -0.02 -0.23 -0.04 3.22 3.12 2bheA1 ARG 126 HD3 0.42 -0.01 -0.12 -0.04 3.22 3.46 2bheA1 ASP 127 H 0.61 0.11 -0.66 -0.55 8.40 7.91 2bheA1 ASP 127 HA 0.09 0.26 0.79 -0.75 4.63 5.01 2bheA1 ASP 127 HB2 0.09 0.01 -0.35 -0.04 2.71 2.42 2bheA1 ASP 127 HB3 0.18 0.04 0.01 -0.04 2.70 2.88 2bheA1 LEU 128 H -0.02 0.01 -0.14 -0.55 8.37 7.68 2bheA1 LEU 128 HA -0.55 0.07 0.41 -0.75 4.35 3.53 2bheA1 LEU 128 HB2 -0.11 -0.02 0.07 -0.04 1.64 1.54 2bheA1 LEU 128 HB3 -0.23 0.05 -0.14 -0.04 1.64 1.28 2bheA1 LEU 128 HG -0.61 -0.15 0.01 -0.04 1.64 0.85 2bheA1 LEU 128 HD13 -0.14 0.01 0.01 -0.04 0.93 0.77 2bheA1 LEU 128 HD23 -0.64 0.03 -0.02 -0.04 0.89 0.21 2bheA1 LYS 129 H -0.29 0.26 0.22 -0.55 8.42 8.05 2bheA1 LYS 129 HA -0.86 0.19 0.52 -0.75 4.32 3.42 2bheA1 LYS 129 HB2 -0.29 -0.08 0.10 -0.04 1.87 1.56 2bheA1 LYS 129 HB3 -0.22 0.18 -0.08 -0.04 1.79 1.62 2bheA1 LYS 129 HG2 -0.10 0.35 -0.06 -0.04 1.46 1.60 2bheA1 LYS 129 HG3 -0.15 -0.35 -0.05 -0.04 1.46 0.88 2bheA1 LYS 129 HD2 -0.07 -0.03 -0.05 -0.04 1.69 1.49 2bheA1 LYS 129 HD3 -0.11 -0.04 -0.01 -0.04 1.68 1.48 2bheA1 LYS 129 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.95 2bheA1 LYS 129 HE3 -0.07 0.01 0.01 -0.04 2.99 2.90 2bheA1 PRO 130 HA -0.13 0.13 0.42 -0.51 4.44 4.34 2bheA1 PRO 130 HB2 -0.03 -0.01 0.02 -0.04 2.28 2.21 2bheA1 PRO 130 HB3 -0.01 0.07 -0.04 -0.04 2.02 1.99 2bheA1 PRO 130 HG2 0.10 0.11 0.02 -0.04 2.03 2.22 2bheA1 PRO 130 HG3 -0.08 0.10 0.01 -0.04 2.03 2.01 2bheA1 PRO 130 HD2 -0.25 0.10 0.17 -0.04 3.68 3.66 2bheA1 PRO 130 HD3 -1.20 0.20 0.15 -0.04 3.65 2.75 2bheA1 GLN 131 H -0.13 0.17 -0.25 -0.55 8.47 7.71 2bheA1 GLN 131 HA -0.06 -0.02 0.40 -0.75 4.36 3.92 2bheA1 GLN 131 HB2 -0.08 0.05 -0.02 -0.04 2.15 2.05 2bheA1 GLN 131 HB3 -0.06 0.05 0.04 -0.04 2.02 2.01 2bheA1 GLN 131 HG2 -0.07 0.08 0.01 -0.04 2.40 2.38 2bheA1 GLN 131 HG3 -0.06 -0.07 0.02 -0.04 2.39 2.25 2bheA1 GLN 131 HE21 -0.13 0.02 0.02 -0.04 6.97 6.84 2bheA1 GLN 131 HE22 -0.10 0.06 0.00 -0.04 7.69 7.60 2bheA1 ASN 132 H -0.14 0.27 -0.42 -0.55 8.53 7.70 2bheA1 ASN 132 HA -0.07 0.11 0.55 -0.75 4.76 4.60 2bheA1 ASN 132 HB2 -0.19 -0.10 0.14 -0.04 2.88 2.68 2bheA1 ASN 132 HB3 -0.08 0.11 0.19 -0.04 2.79 2.97 2bheA1 ASN 132 HD21 0.12 -0.02 0.01 -0.04 7.03 7.10 2bheA1 ASN 132 HD22 0.04 -0.03 -0.02 -0.04 7.74 7.70 2bheA1 LEU 133 H -0.12 0.37 -0.29 -0.55 8.37 7.78 2bheA1 LEU 133 HA -0.13 0.37 1.07 -0.75 4.35 4.91 2bheA1 LEU 133 HB2 -0.13 -0.08 0.16 -0.04 1.64 1.55 2bheA1 LEU 133 HB3 -0.16 0.02 0.01 -0.04 1.64 1.47 2bheA1 LEU 133 HG -0.17 0.10 -0.10 -0.04 1.64 1.42 2bheA1 LEU 133 HD13 -0.11 -0.01 -0.13 -0.04 0.93 0.64 2bheA1 LEU 133 HD23 -0.19 0.03 -0.16 -0.04 0.89 0.54 2bheA1 LEU 134 H -0.12 0.56 0.30 -0.55 8.37 8.57 2bheA1 LEU 134 HA -0.13 0.21 1.04 -0.75 4.35 4.73 2bheA1 LEU 134 HB2 -0.10 -0.03 -0.02 -0.04 1.64 1.45 2bheA1 LEU 134 HB3 -0.14 0.00 -0.08 -0.04 1.64 1.38 2bheA1 LEU 134 HG -0.10 -0.00 -0.33 -0.04 1.64 1.16 2bheA1 LEU 134 HD13 -0.12 -0.02 -0.12 -0.04 0.93 0.62 2bheA1 LEU 134 HD23 -0.11 0.03 -0.20 -0.04 0.89 0.57 2bheA1 ILE 135 H -0.14 0.59 0.24 -0.55 8.25 8.40 2bheA1 ILE 135 HA -0.17 0.35 1.10 -0.75 4.18 4.70 2bheA1 ILE 135 HB -0.22 0.13 -0.00 -0.04 1.89 1.76 2bheA1 ILE 135 HG12 -0.16 -0.05 -0.31 -0.04 1.49 0.92 2bheA1 ILE 135 HG13 -0.14 -0.08 -0.19 -0.04 1.21 0.76 2bheA1 ILE 135 HG23 -0.50 -0.01 -0.26 -0.04 0.93 0.12 2bheA1 ILE 135 HD13 -0.45 0.01 -0.20 -0.04 0.88 0.20 2bheA1 ASN 136 H -0.07 0.39 0.18 -0.55 8.53 8.49 2bheA1 ASN 136 HA -0.03 0.14 0.87 -0.75 4.76 4.98 2bheA1 ASN 136 HB2 0.00 -0.07 0.21 -0.04 2.88 2.98 2bheA1 ASN 136 HB3 -0.02 0.08 -0.02 -0.04 2.79 2.79 2bheA1 ASN 136 HD21 -0.01 0.07 -0.03 -0.04 7.03 7.02 2bheA1 ASN 136 HD22 -0.00 0.07 -0.03 -0.04 7.74 7.74 2bheA1 THR 137 H -0.02 0.16 0.17 -0.55 8.28 8.04 2bheA1 THR 137 HA -0.01 0.17 0.45 -0.75 4.39 4.24 2bheA1 THR 137 HB 0.00 0.08 0.10 -0.04 4.32 4.46 2bheA1 THR 137 HG23 -0.05 -0.00 0.06 -0.04 1.22 1.19 2bheA1 GLU 138 H -0.00 -0.04 -0.28 -0.55 8.60 7.74 2bheA1 GLU 138 HA 0.00 0.19 0.51 -0.75 4.29 4.24 2bheA1 GLU 138 HB2 0.00 -0.06 0.01 -0.04 2.09 2.00 2bheA1 GLU 138 HB3 0.00 0.08 0.13 -0.04 1.99 2.17 2bheA1 GLU 138 HG2 0.00 -0.14 -0.01 -0.04 2.34 2.15 2bheA1 GLU 138 HG3 0.00 0.02 0.02 -0.04 2.34 2.34 2bheA1 GLY 139 H 0.01 0.25 -0.45 -0.55 8.43 7.70 2bheA1 GLY 139 HA2 0.07 -0.01 0.32 -0.51 4.01 3.88 2bheA1 GLY 139 HA3 0.03 0.34 0.65 -0.51 4.01 4.53 2bheA1 ALA 140 H 0.02 -0.15 -0.24 -0.55 8.40 7.48 2bheA1 ALA 140 HA 0.05 0.21 0.67 -0.75 4.34 4.52 2bheA1 ALA 140 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.34 2bheA1 ILE 141 H -0.02 0.30 0.20 -0.55 8.25 8.17 2bheA1 ILE 141 HA -0.22 0.30 0.77 -0.75 4.18 4.28 2bheA1 ILE 141 HB -0.82 0.04 -0.11 -0.04 1.89 0.95 2bheA1 ILE 141 HG12 -0.21 -0.02 -0.21 -0.04 1.49 1.01 2bheA1 ILE 141 HG13 -0.28 -0.03 -0.06 -0.04 1.21 0.80 2bheA1 ILE 141 HG23 -0.06 0.00 -0.02 -0.04 0.93 0.81 2bheA1 ILE 141 HD13 -0.48 -0.02 -0.14 -0.04 0.88 0.20 2bheA1 LYS 142 H -0.13 0.28 0.27 -0.55 8.42 8.28 2bheA1 LYS 142 HA -0.02 0.30 1.00 -0.75 4.32 4.85 2bheA1 LYS 142 HB2 -0.05 -0.07 -0.11 -0.04 1.87 1.60 2bheA1 LYS 142 HB3 0.01 -0.05 -0.32 -0.04 1.79 1.38 2bheA1 LYS 142 HG2 -0.01 0.18 -0.20 -0.04 1.46 1.40 2bheA1 LYS 142 HG3 -0.05 -0.10 -0.51 -0.04 1.46 0.76 2bheA1 LYS 142 HD2 -0.02 -0.10 -0.25 -0.04 1.69 1.29 2bheA1 LYS 142 HD3 0.00 0.07 -0.36 -0.04 1.68 1.35 2bheA1 LYS 142 HE2 -0.02 -0.00 -0.12 -0.04 2.99 2.81 2bheA1 LYS 142 HE3 -0.02 -0.12 -0.15 -0.04 2.99 2.66 2bheA1 LEU 143 H 0.04 0.73 0.34 -0.55 8.37 8.94 2bheA1 LEU 143 HA -0.08 0.09 0.69 -0.75 4.35 4.29 2bheA1 LEU 143 HB2 0.23 0.03 0.27 -0.04 1.64 2.13 2bheA1 LEU 143 HB3 -0.08 -0.01 0.02 -0.04 1.64 1.53 2bheA1 LEU 143 HG -0.04 0.02 0.10 -0.04 1.64 1.68 2bheA1 LEU 143 HD13 0.02 0.02 -0.03 -0.04 0.93 0.90 2bheA1 LEU 143 HD23 -0.20 -0.01 -0.00 -0.04 0.89 0.63 2bheA1 ALA 144 H -0.04 0.61 0.40 -0.55 8.40 8.83 2bheA1 ALA 144 HA 0.10 0.16 1.05 -0.75 4.34 4.89 2bheA1 ALA 144 HB3 -0.08 -0.01 -0.03 -0.04 1.41 1.25 2bheA1 ASP 145 H -0.10 0.15 0.09 -0.55 8.40 8.00 2bheA1 ASP 145 HA -0.16 0.04 0.29 -0.75 4.63 4.06 2bheA1 ASP 145 HB2 -0.10 -0.04 -0.19 -0.04 2.71 2.33 2bheA1 ASP 145 HB3 0.06 0.11 -0.09 -0.04 2.70 2.74 2bheA1 PHE 146 H 0.46 0.04 -0.10 -0.55 8.34 8.18 2bheA1 PHE 146 HA -1.03 -0.01 0.49 -0.75 4.62 3.32 2bheA1 PHE 146 HB2 -0.09 -0.05 0.02 -0.04 3.15 2.98 2bheA1 PHE 146 HB3 -0.13 0.21 0.00 -0.04 3.06 3.10 2bheA1 PHE 146 HD2 -0.00 0.00 -0.24 -0.04 7.28 7.00 2bheA1 PHE 146 HE2 0.09 0.07 -0.21 -0.04 7.38 7.28 2bheA1 PHE 146 HZ 0.08 -0.01 -0.08 -0.04 7.32 7.28 2bheA1 GLY 147 H -0.22 0.45 0.32 -0.55 8.43 8.43 2bheA1 GLY 147 HA2 0.19 0.07 0.72 -0.51 4.01 4.48 2bheA1 GLY 147 HA3 0.16 -0.00 0.32 -0.51 4.01 3.99 2bheA1 LEU 148 H 0.17 0.11 0.02 -0.55 8.37 8.12 2bheA1 LEU 148 HA 0.08 0.25 0.47 -0.75 4.35 4.39 2bheA1 LEU 148 HB2 0.09 -0.01 0.05 -0.04 1.64 1.73 2bheA1 LEU 148 HB3 0.06 0.00 0.02 -0.04 1.64 1.68 2bheA1 LEU 148 HG 0.03 -0.00 -0.06 -0.04 1.64 1.56 2bheA1 LEU 148 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2bheA1 LEU 148 HD23 0.03 0.01 -0.33 -0.04 0.89 0.56 2bheA1 VAL 164 HA -0.07 -0.01 0.14 -0.75 4.13 3.43 2bheA1 VAL 164 HB -0.08 0.02 0.04 -0.04 2.12 2.06 2bheA1 VAL 164 HG13 -0.14 -0.03 -0.18 -0.04 0.97 0.58 2bheA1 VAL 164 HG23 -0.05 -0.01 0.00 -0.04 0.95 0.86 2bheA1 THR 165 H -0.16 0.19 0.07 -0.55 8.28 7.83 2bheA1 THR 165 HA -0.37 0.06 0.45 -0.75 4.39 3.78 2bheA1 THR 165 HB -0.19 0.03 0.17 -0.04 4.32 4.28 2bheA1 THR 165 HG23 -0.65 -0.03 -0.05 -0.04 1.22 0.45 2bheA1 LEU 166 H -0.02 0.25 0.20 -0.55 8.37 8.25 2bheA1 LEU 166 HA 0.07 0.19 0.81 -0.75 4.35 4.67 2bheA1 LEU 166 HB2 0.12 0.01 -0.01 -0.04 1.64 1.72 2bheA1 LEU 166 HB3 0.05 -0.02 0.12 -0.04 1.64 1.76 2bheA1 LEU 166 HG 0.00 0.26 -0.10 -0.04 1.64 1.75 2bheA1 LEU 166 HD13 0.02 -0.02 -0.23 -0.04 0.93 0.66 2bheA1 LEU 166 HD23 -0.00 0.00 -0.10 -0.04 0.89 0.76 2bheA1 TRP 167 H 0.09 0.05 -0.28 -0.55 7.97 7.28 2bheA1 TRP 167 HA -0.09 0.25 0.37 -0.75 4.62 4.39 2bheA1 TRP 167 HB2 -0.66 -0.04 0.00 -0.04 3.23 2.48 2bheA1 TRP 167 HB3 -0.55 -0.02 -0.05 -0.04 3.23 2.57 2bheA1 TRP 167 HD1 -0.05 -0.05 0.03 -0.04 7.22 7.11 2bheA1 TRP 167 HE1 -0.03 0.26 -0.14 -0.04 10.20 10.25 2bheA1 TRP 167 HE3 -0.10 -0.02 -0.05 -0.04 7.59 7.38 2bheA1 TRP 167 HZ2 -0.01 0.04 -0.04 -0.04 7.44 7.39 2bheA1 TRP 167 HZ3 0.03 -0.00 -0.01 -0.04 7.13 7.10 2bheA1 TRP 167 HH2 -0.00 0.02 -0.01 -0.04 7.19 7.16 2bheA1 TYR 168 H 0.30 0.06 -0.45 -0.55 8.29 7.65 2bheA1 TYR 168 HA 0.31 0.22 0.71 -0.75 4.56 5.04 2bheA1 TYR 168 HB2 0.11 0.14 -0.01 -0.04 3.06 3.26 2bheA1 TYR 168 HB3 0.14 -0.05 0.11 -0.04 2.98 3.13 2bheA1 TYR 168 HD2 0.08 0.07 -0.09 -0.04 7.15 7.17 2bheA1 TYR 168 HE2 0.05 0.01 -0.11 -0.04 6.85 6.76 2bheA1 ARG 169 H 0.22 0.30 -0.32 -0.55 8.46 8.10 2bheA1 ARG 169 HA 0.09 -0.01 0.46 -0.75 4.34 4.13 2bheA1 ARG 169 HB2 0.08 -0.03 0.12 -0.04 1.90 2.02 2bheA1 ARG 169 HB3 0.02 0.04 0.05 -0.04 1.80 1.87 2bheA1 ARG 169 HG2 -0.04 -0.03 -0.07 -0.04 1.67 1.49 2bheA1 ARG 169 HG3 -0.05 -0.05 0.04 -0.04 1.67 1.56 2bheA1 ARG 169 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 2bheA1 ARG 169 HD3 -0.02 -0.01 -0.03 -0.04 3.22 3.12 2bheA1 ALA 170 H -0.07 0.07 0.22 -0.55 8.40 8.07 2bheA1 ALA 170 HA -1.71 0.24 0.46 -0.75 4.34 2.58 2bheA1 ALA 170 HB3 -0.24 0.01 0.18 -0.04 1.41 1.33 2bheA1 PRO 171 HA -0.15 0.09 0.33 -0.51 4.44 4.21 2bheA1 PRO 171 HB2 0.36 0.02 0.00 -0.04 2.28 2.62 2bheA1 PRO 171 HB3 -0.05 0.10 0.10 -0.04 2.02 2.13 2bheA1 PRO 171 HG2 -0.41 0.04 0.11 -0.04 2.03 1.74 2bheA1 PRO 171 HG3 -0.72 0.15 0.07 -0.04 2.03 1.49 2bheA1 PRO 171 HD2 -1.41 0.07 0.22 -0.04 3.68 2.51 2bheA1 PRO 171 HD3 -3.04 0.24 0.20 -0.04 3.65 1.01 2bheA1 GLU 172 H -0.08 0.17 -0.18 -0.55 8.60 7.96 2bheA1 GLU 172 HA 0.42 0.12 0.39 -0.75 4.29 4.46 2bheA1 GLU 172 HB2 0.29 -0.02 0.05 -0.04 2.09 2.37 2bheA1 GLU 172 HB3 0.40 0.10 0.09 -0.04 1.99 2.54 2bheA1 GLU 172 HG2 0.03 -0.00 -0.09 -0.04 2.34 2.23 2bheA1 GLU 172 HG3 0.15 -0.06 -0.02 -0.04 2.34 2.37 2bheA1 ILE 173 H -0.08 0.27 -0.38 -0.55 8.25 7.51 2bheA1 ILE 173 HA 0.04 0.17 0.55 -0.75 4.18 4.18 2bheA1 ILE 173 HB -0.14 0.14 0.11 -0.04 1.89 1.96 2bheA1 ILE 173 HG12 -0.71 0.07 0.02 -0.04 1.49 0.84 2bheA1 ILE 173 HG13 -0.30 -0.15 -0.00 -0.04 1.21 0.72 2bheA1 ILE 173 HG23 -0.07 0.02 -0.10 -0.04 0.93 0.73 2bheA1 ILE 173 HD13 -0.42 -0.02 0.06 -0.04 0.88 0.46 2bheA1 LEU 174 H -0.04 0.34 -0.12 -0.55 8.37 8.00 2bheA1 LEU 174 HA -0.02 0.03 0.40 -0.75 4.35 4.02 2bheA1 LEU 174 HB2 -0.04 0.09 0.09 -0.04 1.64 1.74 2bheA1 LEU 174 HB3 -0.07 -0.04 0.06 -0.04 1.64 1.56 2bheA1 LEU 174 HG -0.08 0.04 -0.09 -0.04 1.64 1.48 2bheA1 LEU 174 HD13 -0.11 0.00 -0.13 -0.04 0.93 0.66 2bheA1 LEU 174 HD23 -0.04 -0.01 0.02 -0.04 0.89 0.82 2bheA1 LEU 175 H 0.08 0.25 -0.57 -0.55 8.37 7.58 2bheA1 LEU 175 HA 0.12 0.16 0.57 -0.75 4.35 4.45 2bheA1 LEU 175 HB2 0.12 0.03 0.06 -0.04 1.64 1.81 2bheA1 LEU 175 HB3 0.06 -0.11 0.07 -0.04 1.64 1.62 2bheA1 LEU 175 HG 0.20 0.04 -0.12 -0.04 1.64 1.72 2bheA1 LEU 175 HD13 0.16 -0.01 -0.08 -0.04 0.93 0.96 2bheA1 LEU 175 HD23 0.41 0.01 -0.15 -0.04 0.89 1.12 2bheA1 GLY 176 H 0.05 0.42 -0.48 -0.55 8.43 7.87 2bheA1 GLY 176 HA2 0.02 0.06 0.20 -0.51 4.01 3.78 2bheA1 GLY 176 HA3 0.02 0.07 0.55 -0.51 4.01 4.14 2bheA1 CYS 177 H 0.08 0.50 0.04 -0.55 8.50 8.57 2bheA1 CYS 177 HA 0.02 0.04 0.60 -0.75 4.58 4.49 2bheA1 CYS 177 HB2 0.14 0.03 0.06 -0.04 2.97 3.17 2bheA1 CYS 177 HB3 0.18 0.01 -0.03 -0.04 2.97 3.09 2bheA1 LYS 178 H -0.20 0.15 0.21 -0.55 8.42 8.02 2bheA1 LYS 178 HA -0.08 0.21 0.76 -0.75 4.32 4.45 2bheA1 LYS 178 HB2 -1.00 -0.02 0.03 -0.04 1.87 0.84 2bheA1 LYS 178 HB3 -0.31 0.00 0.11 -0.04 1.79 1.55 2bheA1 LYS 178 HG2 -0.14 0.03 -0.00 -0.04 1.46 1.30 2bheA1 LYS 178 HG3 -0.20 0.09 0.12 -0.04 1.46 1.43 2bheA1 LYS 178 HD2 -0.45 -0.03 0.05 -0.04 1.69 1.21 2bheA1 LYS 178 HD3 -0.17 -0.02 0.03 -0.04 1.68 1.47 2bheA1 LYS 178 HE2 -0.07 -0.01 0.04 -0.04 2.99 2.91 2bheA1 LYS 178 HE3 -0.10 0.11 0.08 -0.04 2.99 3.04 2bheA1 TYR 179 H -0.15 0.03 -0.08 -0.55 8.29 7.54 2bheA1 TYR 179 HA -0.18 0.26 0.78 -0.75 4.56 4.67 2bheA1 TYR 179 HB2 -0.00 -0.03 0.13 -0.04 3.06 3.12 2bheA1 TYR 179 HB3 -0.04 0.04 0.16 -0.04 2.98 3.10 2bheA1 TYR 179 HD2 -0.04 0.06 -0.04 -0.04 7.15 7.09 2bheA1 TYR 179 HE2 -0.02 0.02 -0.02 -0.04 6.85 6.79 2bheA1 TYR 180 H -0.33 0.25 -0.51 -0.55 8.29 7.15 2bheA1 TYR 180 HA 0.09 0.02 0.27 -0.75 4.56 4.18 2bheA1 TYR 180 HB2 0.06 -0.12 0.08 -0.04 3.06 3.03 2bheA1 TYR 180 HB3 0.06 0.02 -0.07 -0.04 2.98 2.95 2bheA1 TYR 180 HD2 0.04 0.15 -0.19 -0.04 7.15 7.11 2bheA1 TYR 180 HE2 0.04 -0.00 -0.04 -0.04 6.85 6.80 2bheA1 SER 181 H 0.22 0.00 0.15 -0.55 8.46 8.29 2bheA1 SER 181 HA 0.08 0.38 0.89 -0.75 4.49 5.09 2bheA1 SER 181 HB2 0.03 -0.05 0.19 -0.04 3.95 4.08 2bheA1 SER 181 HB3 0.07 0.16 0.00 -0.04 3.93 4.12 2bheA1 THR 182 H -0.05 0.28 0.15 -0.55 8.28 8.11 2bheA1 THR 182 HA -0.20 0.06 0.50 -0.75 4.39 4.00 2bheA1 THR 182 HB -1.31 -0.02 0.09 -0.04 4.32 3.04 2bheA1 THR 182 HG23 -0.26 0.06 0.05 -0.04 1.22 1.02 2bheA1 ALA 183 H 0.02 0.10 -0.30 -0.55 8.40 7.68 2bheA1 ALA 183 HA 0.08 0.12 0.41 -0.75 4.34 4.20 2bheA1 ALA 183 HB3 0.07 0.06 0.09 -0.04 1.41 1.58 2bheA1 VAL 184 H 0.09 0.42 -0.29 -0.55 8.24 7.92 2bheA1 VAL 184 HA 0.09 0.07 0.40 -0.75 4.13 3.93 2bheA1 VAL 184 HB -0.07 -0.02 0.14 -0.04 2.12 2.12 2bheA1 VAL 184 HG13 -0.11 0.00 0.06 -0.04 0.97 0.88 2bheA1 VAL 184 HG23 0.04 0.07 -0.06 -0.04 0.95 0.96 2bheA1 ASP 185 H 0.14 0.40 -0.30 -0.55 8.40 8.10 2bheA1 ASP 185 HA 0.13 0.02 0.51 -0.75 4.63 4.53 2bheA1 ASP 185 HB2 0.38 0.23 0.19 -0.04 2.71 3.47 2bheA1 ASP 185 HB3 0.15 0.03 0.07 -0.04 2.70 2.91 2bheA1 ILE 186 H 0.18 0.25 -0.11 -0.55 8.25 8.03 2bheA1 ILE 186 HA 0.11 -0.01 0.46 -0.75 4.18 3.98 2bheA1 ILE 186 HB 0.14 0.11 0.20 -0.04 1.89 2.31 2bheA1 ILE 186 HG12 0.20 -0.06 0.05 -0.04 1.49 1.64 2bheA1 ILE 186 HG13 0.12 0.28 0.04 -0.04 1.21 1.61 2bheA1 ILE 186 HG23 0.08 0.10 -0.05 -0.04 0.93 1.01 2bheA1 ILE 186 HD13 0.10 -0.05 -0.09 -0.04 0.88 0.80 2bheA1 TRP 187 H 0.31 0.43 -0.09 -0.55 7.97 8.07 2bheA1 TRP 187 HA 0.05 0.30 0.47 -0.75 4.62 4.68 2bheA1 TRP 187 HB2 0.02 0.01 0.15 -0.04 3.23 3.37 2bheA1 TRP 187 HB3 0.04 0.05 0.19 -0.04 3.23 3.47 2bheA1 TRP 187 HD1 0.10 0.18 -0.53 -0.04 7.22 6.93 2bheA1 TRP 187 HE1 0.10 0.10 -0.24 -0.04 10.20 10.12 2bheA1 TRP 187 HE3 -0.04 0.09 -0.00 -0.04 7.59 7.60 2bheA1 TRP 187 HZ2 -0.19 0.00 -0.02 -0.04 7.44 7.20 2bheA1 TRP 187 HZ3 -0.21 0.26 -0.26 -0.04 7.13 6.88 2bheA1 TRP 187 HH2 -0.27 0.03 -0.01 -0.04 7.19 6.89 2bheA1 SER 188 H 0.31 0.35 -0.13 -0.55 8.46 8.44 2bheA1 SER 188 HA 0.32 0.10 0.38 -0.75 4.49 4.54 2bheA1 SER 188 HB2 0.08 -0.07 0.11 -0.04 3.95 4.03 2bheA1 SER 188 HB3 0.14 0.04 0.02 -0.04 3.93 4.09 2bheA1 LEU 189 H 0.08 0.57 -0.20 -0.55 8.37 8.27 2bheA1 LEU 189 HA 0.02 -0.06 0.32 -0.75 4.35 3.88 2bheA1 LEU 189 HB2 0.00 0.00 0.08 -0.04 1.64 1.68 2bheA1 LEU 189 HB3 0.03 0.13 0.09 -0.04 1.64 1.85 2bheA1 LEU 189 HG 0.02 0.00 -0.09 -0.04 1.64 1.53 2bheA1 LEU 189 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.84 2bheA1 LEU 189 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.73 2bheA1 GLY 190 H -0.01 0.62 -0.32 -0.55 8.43 8.18 2bheA1 GLY 190 HA2 0.11 -0.05 0.47 -0.51 4.01 4.03 2bheA1 GLY 190 HA3 -0.10 0.13 0.29 -0.51 4.01 3.82 2bheA1 CYS 191 H -0.10 0.54 -0.17 -0.55 8.50 8.22 2bheA1 CYS 191 HA -0.20 0.05 0.41 -0.75 4.58 4.08 2bheA1 CYS 191 HB2 0.25 0.13 0.14 -0.04 2.97 3.46 2bheA1 CYS 191 HB3 0.03 -0.14 0.00 -0.04 2.97 2.82 2bheA1 ILE 192 H 0.11 0.45 -0.28 -0.55 8.25 7.98 2bheA1 ILE 192 HA 0.19 -0.00 0.44 -0.75 4.18 4.06 2bheA1 ILE 192 HB 0.06 0.11 0.08 -0.04 1.89 2.10 2bheA1 ILE 192 HG12 -0.17 -0.10 -0.12 -0.04 1.49 1.06 2bheA1 ILE 192 HG13 0.06 0.15 -0.10 -0.04 1.21 1.28 2bheA1 ILE 192 HG23 0.05 -0.02 -0.21 -0.04 0.93 0.71 2bheA1 ILE 192 HD13 -0.19 -0.03 -0.35 -0.04 0.88 0.27 2bheA1 PHE 193 H 0.18 0.71 -0.07 -0.55 8.34 8.60 2bheA1 PHE 193 HA 0.03 -0.03 0.41 -0.75 4.62 4.28 2bheA1 PHE 193 HB2 0.01 0.01 0.11 -0.04 3.15 3.24 2bheA1 PHE 193 HB3 -0.06 0.16 0.21 -0.04 3.06 3.32 2bheA1 PHE 193 HD2 -0.05 -0.00 -0.02 -0.04 7.28 7.17 2bheA1 PHE 193 HE2 -0.19 -0.01 -0.07 -0.04 7.38 7.07 2bheA1 PHE 193 HZ -0.89 -0.12 -0.04 -0.04 7.32 6.23 2bheA1 ALA 194 H -0.10 0.63 -0.21 -0.55 8.40 8.17 2bheA1 ALA 194 HA -0.42 -0.00 0.31 -0.75 4.34 3.47 2bheA1 ALA 194 HB3 -0.30 0.05 0.06 -0.04 1.41 1.18 2bheA1 GLU 195 H -0.03 0.31 -0.35 -0.55 8.60 7.98 2bheA1 GLU 195 HA -0.08 0.21 0.38 -0.75 4.29 4.05 2bheA1 GLU 195 HB2 0.02 -0.06 0.07 -0.04 2.09 2.08 2bheA1 GLU 195 HB3 0.10 0.05 0.11 -0.04 1.99 2.21 2bheA1 GLU 195 HG2 0.08 0.00 -0.33 -0.04 2.34 2.06 2bheA1 GLU 195 HG3 0.02 -0.03 -0.43 -0.04 2.34 1.86 2bheA1 MET 196 H 0.07 0.60 -0.15 -0.55 8.47 8.44 2bheA1 MET 196 HA 0.07 -0.03 0.44 -0.75 4.52 4.24 2bheA1 MET 196 HB2 0.19 0.23 0.19 -0.04 2.15 2.71 2bheA1 MET 196 HB3 0.16 -0.06 -0.04 -0.04 2.03 2.06 2bheA1 MET 196 HG2 0.17 -0.07 -0.02 -0.04 2.63 2.67 2bheA1 MET 196 HG3 0.16 0.10 -0.04 -0.04 2.56 2.73 2bheA1 MET 196 HE3 0.24 -0.01 -0.09 -0.04 2.10 2.20 2bheA1 VAL 197 H -0.03 0.41 -0.17 -0.55 8.24 7.91 2bheA1 VAL 197 HA 0.00 -0.01 0.37 -0.75 4.13 3.75 2bheA1 VAL 197 HB -0.21 0.15 0.14 -0.04 2.12 2.16 2bheA1 VAL 197 HG13 -0.12 -0.00 -0.18 -0.04 0.97 0.63 2bheA1 VAL 197 HG23 -0.12 -0.01 -0.00 -0.04 0.95 0.78 2bheA1 THR 198 H -0.10 0.45 -0.03 -0.55 8.28 8.04 2bheA1 THR 198 HA -0.08 0.22 0.71 -0.75 4.39 4.49 2bheA1 THR 198 HB -0.12 -0.01 0.09 -0.04 4.32 4.23 2bheA1 THR 198 HG23 -0.18 0.10 0.03 -0.04 1.22 1.13 2bheA1 ARG 199 H -0.04 0.38 -0.25 -0.55 8.46 8.00 2bheA1 ARG 199 HA -0.02 0.02 0.29 -0.75 4.34 3.88 2bheA1 ARG 199 HB2 -0.04 0.17 0.19 -0.04 1.90 2.18 2bheA1 ARG 199 HB3 -0.03 -0.12 0.20 -0.04 1.80 1.82 2bheA1 ARG 199 HG2 -0.03 -0.07 -0.04 -0.04 1.67 1.49 2bheA1 ARG 199 HG3 -0.04 0.05 -0.56 -0.04 1.67 1.09 2bheA1 ARG 199 HD2 -0.04 0.07 0.01 -0.04 3.22 3.23 2bheA1 ARG 199 HD3 -0.04 -0.12 -0.01 -0.04 3.22 3.01 2bheA1 ARG 200 H -0.08 0.24 -0.17 -0.55 8.46 7.90 2bheA1 ARG 200 HA -0.06 0.04 0.57 -0.75 4.34 4.14 2bheA1 ARG 200 HB2 -0.11 0.07 -0.19 -0.04 1.90 1.64 2bheA1 ARG 200 HB3 -0.15 0.08 -0.13 -0.04 1.80 1.57 2bheA1 ARG 200 HG2 -0.09 -0.12 0.08 -0.04 1.67 1.49 2bheA1 ARG 200 HG3 -0.06 0.21 0.07 -0.04 1.67 1.84 2bheA1 ARG 200 HD2 -0.07 -0.05 -0.01 -0.04 3.22 3.05 2bheA1 ARG 200 HD3 -0.09 0.07 -0.07 -0.04 3.22 3.09 2bheA1 ALA 201 H -0.13 0.08 0.05 -0.55 8.40 7.85 2bheA1 ALA 201 HA -0.09 -0.01 0.36 -0.75 4.34 3.85 2bheA1 ALA 201 HB3 -0.42 -0.01 0.00 -0.04 1.41 0.94 2bheA1 LEU 202 H -0.28 0.09 0.13 -0.55 8.37 7.76 2bheA1 LEU 202 HA -0.48 0.18 0.42 -0.75 4.35 3.72 2bheA1 LEU 202 HB2 -0.44 0.03 0.12 -0.04 1.64 1.31 2bheA1 LEU 202 HB3 -0.60 -0.07 0.16 -0.04 1.64 1.08 2bheA1 LEU 202 HG -2.48 0.00 -0.18 -0.04 1.64 -1.06 2bheA1 LEU 202 HD13 -0.59 0.01 0.00 -0.04 0.93 0.31 2bheA1 LEU 202 HD23 -0.57 -0.01 -0.04 -0.04 0.89 0.22 2bheA1 PHE 203 H -0.35 0.02 -0.14 -0.55 8.34 7.32 2bheA1 PHE 203 HA -0.26 0.28 0.84 -0.75 4.62 4.73 2bheA1 PHE 203 HB2 -0.08 0.12 0.22 -0.04 3.15 3.37 2bheA1 PHE 203 HB3 -0.09 -0.05 0.06 -0.04 3.06 2.94 2bheA1 PHE 203 HD2 -0.03 0.06 -0.11 -0.04 7.28 7.16 2bheA1 PHE 203 HE2 -0.16 0.01 -0.04 -0.04 7.38 7.15 2bheA1 PHE 203 HZ -0.08 0.01 -0.04 -0.04 7.32 7.17 2bheA1 PRO 204 HA -2.71 0.04 0.46 -0.51 4.44 1.72 2bheA1 PRO 204 HB2 -0.97 0.01 0.13 -0.04 2.28 1.41 2bheA1 PRO 204 HB3 -1.84 -0.04 0.02 -0.04 2.02 0.12 2bheA1 PRO 204 HG2 -0.39 -0.00 0.01 -0.04 2.03 1.61 2bheA1 PRO 204 HG3 -0.49 0.09 -0.02 -0.04 2.03 1.56 2bheA1 PRO 204 HD2 -0.28 0.14 -0.06 -0.04 3.68 3.44 2bheA1 PRO 204 HD3 -0.45 0.33 -0.50 -0.04 3.65 2.99 2bheA1 GLY 205 H -0.11 0.40 -0.03 -0.55 8.43 8.14 2bheA1 GLY 205 HA2 -0.05 0.11 0.37 -0.51 4.01 3.93 2bheA1 GLY 205 HA3 0.01 -0.03 0.12 -0.51 4.01 3.60 2bheA1 ASP 206 H 0.03 0.09 0.09 -0.55 8.40 8.07 2bheA1 ASP 206 HA 0.18 0.27 0.95 -0.75 4.63 5.28 2bheA1 ASP 206 HB2 0.08 0.01 0.17 -0.04 2.71 2.93 2bheA1 ASP 206 HB3 0.12 0.09 -0.05 -0.04 2.70 2.82 2bheA1 SER 207 H 0.02 0.17 -0.02 -0.55 8.46 8.10 2bheA1 SER 207 HA -0.00 0.22 0.38 -0.75 4.49 4.33 2bheA1 SER 207 HB2 -0.03 0.06 0.21 -0.04 3.95 4.15 2bheA1 SER 207 HB3 -0.01 0.20 -0.09 -0.04 3.93 3.99 2bheA1 GLU 208 H -0.04 0.24 0.16 -0.55 8.60 8.41 2bheA1 GLU 208 HA -0.05 0.15 0.43 -0.75 4.29 4.06 2bheA1 GLU 208 HB2 -0.05 -0.03 0.18 -0.04 2.09 2.15 2bheA1 GLU 208 HB3 -0.07 0.12 0.02 -0.04 1.99 2.02 2bheA1 GLU 208 HG2 -0.03 0.02 0.04 -0.04 2.34 2.33 2bheA1 GLU 208 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.32 2bheA1 ILE 209 H -0.14 0.07 -0.08 -0.55 8.25 7.55 2bheA1 ILE 209 HA -0.44 0.19 0.45 -0.75 4.18 3.63 2bheA1 ILE 209 HB -0.21 0.02 0.10 -0.04 1.89 1.76 2bheA1 ILE 209 HG12 -0.28 0.04 0.00 -0.04 1.49 1.21 2bheA1 ILE 209 HG13 -1.19 0.00 -0.04 -0.04 1.21 -0.05 2bheA1 ILE 209 HG23 -0.20 -0.00 -0.07 -0.04 0.93 0.62 2bheA1 ILE 209 HD13 -0.44 0.02 0.04 -0.04 0.88 0.46 2bheA1 ASP 210 H -0.15 -0.00 -0.22 -0.55 8.40 7.47 2bheA1 ASP 210 HA -0.10 0.12 0.39 -0.75 4.63 4.29 2bheA1 ASP 210 HB2 -0.04 0.06 0.05 -0.04 2.71 2.74 2bheA1 ASP 210 HB3 -0.04 -0.17 0.09 -0.04 2.70 2.54 2bheA1 GLN 211 H -0.10 0.49 -0.33 -0.55 8.47 7.97 2bheA1 GLN 211 HA -0.06 0.01 0.41 -0.75 4.36 3.97 2bheA1 GLN 211 HB2 0.02 -0.06 0.06 -0.04 2.15 2.13 2bheA1 GLN 211 HB3 -0.07 0.14 0.19 -0.04 2.02 2.24 2bheA1 GLN 211 HG2 0.04 0.07 0.02 -0.04 2.40 2.49 2bheA1 GLN 211 HG3 -0.04 0.01 -0.18 -0.04 2.39 2.14 2bheA1 GLN 211 HE21 0.19 0.28 0.24 -0.04 6.97 7.64 2bheA1 GLN 211 HE22 0.14 0.02 0.01 -0.04 7.69 7.82 2bheA1 LEU 212 H -0.25 0.52 -0.03 -0.55 8.37 8.06 2bheA1 LEU 212 HA -0.34 0.05 0.46 -0.75 4.35 3.76 2bheA1 LEU 212 HB2 -0.30 0.06 0.15 -0.04 1.64 1.50 2bheA1 LEU 212 HB3 -0.56 0.06 0.16 -0.04 1.64 1.26 2bheA1 LEU 212 HG -1.56 -0.03 -0.10 -0.04 1.64 -0.09 2bheA1 LEU 212 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.80 2bheA1 LEU 212 HD23 -0.34 0.01 -0.05 -0.04 0.89 0.46 2bheA1 PHE 213 H -0.24 0.54 -0.19 -0.55 8.34 7.90 2bheA1 PHE 213 HA -0.27 0.04 0.42 -0.75 4.62 4.05 2bheA1 PHE 213 HB2 -0.13 0.04 0.12 -0.04 3.15 3.14 2bheA1 PHE 213 HB3 -0.16 -0.03 -0.00 -0.04 3.06 2.83 2bheA1 PHE 213 HD2 -0.17 -0.05 -0.15 -0.04 7.28 6.87 2bheA1 PHE 213 HE2 -0.41 -0.00 -0.01 -0.04 7.38 6.92 2bheA1 PHE 213 HZ 0.14 0.00 0.01 -0.04 7.32 7.43 2bheA1 ARG 214 H -0.12 0.53 -0.15 -0.55 8.46 8.17 2bheA1 ARG 214 HA -0.19 0.02 0.53 -0.75 4.34 3.95 2bheA1 ARG 214 HB2 -0.09 0.09 0.10 -0.04 1.90 1.96 2bheA1 ARG 214 HB3 0.04 0.03 -0.04 -0.04 1.80 1.78 2bheA1 ARG 214 HG2 -0.10 -0.01 -0.02 -0.04 1.67 1.50 2bheA1 ARG 214 HG3 -0.09 0.06 0.04 -0.04 1.67 1.64 2bheA1 ARG 214 HD2 -0.08 -0.11 -0.33 -0.04 3.22 2.65 2bheA1 ARG 214 HD3 -0.12 -0.02 -0.40 -0.04 3.22 2.63 2bheA1 ILE 215 H -0.28 0.44 -0.29 -0.55 8.25 7.57 2bheA1 ILE 215 HA -0.96 0.06 0.45 -0.75 4.18 2.98 2bheA1 ILE 215 HB -0.17 0.18 0.18 -0.04 1.89 2.03 2bheA1 ILE 215 HG12 -0.89 -0.03 0.01 -0.04 1.49 0.55 2bheA1 ILE 215 HG13 -0.50 0.13 0.06 -0.04 1.21 0.87 2bheA1 ILE 215 HG23 0.19 -0.02 -0.12 -0.04 0.93 0.94 2bheA1 ILE 215 HD13 -0.11 -0.01 -0.04 -0.04 0.88 0.67 2bheA1 PHE 216 H 0.02 0.43 -0.15 -0.55 8.34 8.09 2bheA1 PHE 216 HA 0.28 0.17 0.11 -0.75 4.62 4.43 2bheA1 PHE 216 HB2 0.22 0.05 0.11 -0.04 3.15 3.48 2bheA1 PHE 216 HB3 0.55 -0.11 -0.12 -0.04 3.06 3.33 2bheA1 PHE 216 HD2 0.21 -0.01 -0.09 -0.04 7.28 7.36 2bheA1 PHE 216 HE2 -0.25 -0.04 -0.01 -0.04 7.38 7.03 2bheA1 PHE 216 HZ 0.07 -0.04 -0.03 -0.04 7.32 7.28 2bheA1 ARG 217 H -0.29 0.64 -0.18 -0.55 8.46 8.08 2bheA1 ARG 217 HA -0.49 -0.05 0.32 -0.75 4.34 3.37 2bheA1 ARG 217 HB2 -0.38 0.12 0.12 -0.04 1.90 1.71 2bheA1 ARG 217 HB3 -0.50 -0.06 0.04 -0.04 1.80 1.24 2bheA1 ARG 217 HG2 -2.68 -0.11 0.01 -0.04 1.67 -1.15 2bheA1 ARG 217 HG3 -1.47 0.42 0.10 -0.04 1.67 0.68 2bheA1 ARG 217 HD2 -0.41 0.02 -0.04 -0.04 3.22 2.75 2bheA1 ARG 217 HD3 -0.55 -0.05 -0.03 -0.04 3.22 2.55 2bheA1 THR 218 H 0.04 0.26 -0.60 -0.55 8.28 7.43 2bheA1 THR 218 HA 0.02 0.09 0.71 -0.75 4.39 4.45 2bheA1 THR 218 HB 0.34 0.08 0.14 -0.04 4.32 4.84 2bheA1 THR 218 HG23 0.04 -0.02 -0.18 -0.04 1.22 1.02 2bheA1 LEU 219 H 0.21 0.72 0.12 -0.55 8.37 8.88 2bheA1 LEU 219 HA 0.21 0.07 0.72 -0.75 4.35 4.60 2bheA1 LEU 219 HB2 0.24 0.12 0.07 -0.04 1.64 2.03 2bheA1 LEU 219 HB3 0.13 -0.08 0.15 -0.04 1.64 1.80 2bheA1 LEU 219 HG 0.26 -0.00 0.01 -0.04 1.64 1.87 2bheA1 LEU 219 HD13 0.11 0.01 0.02 -0.04 0.93 1.02 2bheA1 LEU 219 HD23 0.19 -0.00 -0.08 -0.04 0.89 0.95 2bheA1 GLY 220 H 0.25 0.27 -0.48 -0.55 8.43 7.92 2bheA1 GLY 220 HA2 0.25 0.13 -0.13 -0.51 4.01 3.75 2bheA1 GLY 220 HA3 0.21 -0.07 0.32 -0.51 4.01 3.96 2bheA1 THR 221 H 0.16 0.28 0.16 -0.55 8.28 8.33 2bheA1 THR 221 HA -0.68 0.04 0.53 -0.75 4.39 3.52 2bheA1 THR 221 HB -0.11 -0.08 0.15 -0.04 4.32 4.24 2bheA1 THR 221 HG23 -0.40 0.06 -0.05 -0.04 1.22 0.79 2bheA1 PRO 222 HA -0.19 0.04 0.45 -0.51 4.44 4.22 2bheA1 PRO 222 HB2 -0.05 -0.04 -0.07 -0.04 2.28 2.08 2bheA1 PRO 222 HB3 -0.91 0.04 0.06 -0.04 2.02 1.17 2bheA1 PRO 222 HG2 -0.24 -0.02 0.01 -0.04 2.03 1.74 2bheA1 PRO 222 HG3 -0.23 0.02 0.03 -0.04 2.03 1.81 2bheA1 PRO 222 HD2 -1.54 0.04 0.21 -0.04 3.68 2.34 2bheA1 PRO 222 HD3 -0.84 0.26 0.21 -0.04 3.65 3.23 2bheA1 ASP 223 H -0.03 0.07 0.20 -0.55 8.40 8.09 2bheA1 ASP 223 HA -0.12 0.22 0.65 -0.75 4.63 4.62 2bheA1 ASP 223 HB2 -0.05 -0.12 0.16 -0.04 2.71 2.66 2bheA1 ASP 223 HB3 -0.05 0.24 -0.11 -0.04 2.70 2.75 2bheA1 GLU 224 H -0.08 0.22 0.11 -0.55 8.60 8.31 2bheA1 GLU 224 HA -0.06 0.14 0.17 -0.75 4.29 3.78 2bheA1 GLU 224 HB2 -0.05 0.05 0.06 -0.04 2.09 2.11 2bheA1 GLU 224 HB3 -0.04 0.04 0.07 -0.04 1.99 2.01 2bheA1 GLU 224 HG2 -0.15 -0.00 0.07 -0.04 2.34 2.21 2bheA1 GLU 224 HG3 -0.10 0.10 0.04 -0.04 2.34 2.34 2bheA1 VAL 225 H -0.00 0.03 -0.35 -0.55 8.24 7.37 2bheA1 VAL 225 HA 0.02 0.14 0.53 -0.75 4.13 4.06 2bheA1 VAL 225 HB 0.02 -0.03 0.05 -0.04 2.12 2.12 2bheA1 VAL 225 HG13 0.02 0.02 -0.10 -0.04 0.97 0.87 2bheA1 VAL 225 HG23 0.00 -0.01 -0.00 -0.04 0.95 0.91 2bheA1 VAL 226 H 0.06 0.03 -0.09 -0.55 8.24 7.69 2bheA1 VAL 226 HA 0.06 0.20 0.69 -0.75 4.13 4.32 2bheA1 VAL 226 HB 0.13 -0.00 0.13 -0.04 2.12 2.34 2bheA1 VAL 226 HG13 0.08 0.00 -0.01 -0.04 0.97 1.00 2bheA1 VAL 226 HG23 0.13 -0.00 -0.00 -0.04 0.95 1.03 2bheA1 TRP 227 H 0.17 0.37 -0.25 -0.55 7.97 7.71 2bheA1 TRP 227 HA 0.01 0.16 0.60 -0.75 4.62 4.64 2bheA1 TRP 227 HB2 0.02 0.00 -0.23 -0.04 3.23 2.99 2bheA1 TRP 227 HB3 -0.08 -0.03 0.04 -0.04 3.23 3.12 2bheA1 TRP 227 HD1 0.01 0.16 -0.25 -0.04 7.22 7.10 2bheA1 TRP 227 HE1 0.04 -0.01 -0.08 -0.04 10.20 10.10 2bheA1 TRP 227 HE3 -0.15 -0.00 -0.09 -0.04 7.59 7.31 2bheA1 TRP 227 HZ2 0.04 -0.07 -0.03 -0.04 7.44 7.34 2bheA1 TRP 227 HZ3 0.15 0.04 -0.08 -0.04 7.13 7.19 2bheA1 TRP 227 HH2 0.04 -0.10 -0.28 -0.04 7.19 6.81 2bheA1 PRO 228 HA 0.01 -0.03 0.55 -0.51 4.44 4.45 2bheA1 PRO 228 HB2 0.10 -0.01 0.08 -0.04 2.28 2.41 2bheA1 PRO 228 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 2bheA1 PRO 228 HG2 0.08 0.01 0.04 -0.04 2.03 2.12 2bheA1 PRO 228 HG3 0.06 0.15 0.07 -0.04 2.03 2.27 2bheA1 PRO 228 HD2 0.21 0.06 0.02 -0.04 3.68 3.93 2bheA1 PRO 228 HD3 0.13 0.24 -0.36 -0.04 3.65 3.62 2bheA1 GLY 229 H -0.12 0.08 0.22 -0.55 8.43 8.06 2bheA1 GLY 229 HA2 -0.13 0.01 0.31 -0.51 4.01 3.69 2bheA1 GLY 229 HA3 -0.09 0.24 0.68 -0.51 4.01 4.34 2bheA1 VAL 230 H -0.47 0.56 -0.18 -0.55 8.24 7.60 2bheA1 VAL 230 HA -1.02 0.07 0.27 -0.75 4.13 2.69 2bheA1 VAL 230 HB -1.16 0.08 -0.02 -0.04 2.12 0.99 2bheA1 VAL 230 HG13 -0.41 0.00 -0.30 -0.04 0.97 0.22 2bheA1 VAL 230 HG23 -0.82 0.01 -0.13 -0.04 0.95 -0.03 2bheA1 THR 231 H -0.48 0.01 -0.22 -0.55 8.28 7.05 2bheA1 THR 231 HA -1.80 0.16 0.33 -0.75 4.39 2.32 2bheA1 THR 231 HB -0.36 0.07 0.08 -0.04 4.32 4.07 2bheA1 THR 231 HG23 -0.52 -0.01 -0.02 -0.04 1.22 0.63 2bheA1 SER 232 H -0.30 0.24 -0.64 -0.55 8.46 7.22 2bheA1 SER 232 HA -0.10 0.20 0.81 -0.75 4.49 4.65 2bheA1 SER 232 HB2 -0.12 0.10 0.05 -0.04 3.95 3.94 2bheA1 SER 232 HB3 -0.07 -0.02 0.11 -0.04 3.93 3.91 2bheA1 MET 233 H -0.22 0.33 -0.16 -0.55 8.47 7.86 2bheA1 MET 233 HA -0.06 0.06 0.51 -0.75 4.52 4.27 2bheA1 MET 233 HB2 -0.04 -0.10 0.07 -0.04 2.15 2.04 2bheA1 MET 233 HB3 -0.05 0.01 0.05 -0.04 2.03 1.99 2bheA1 MET 233 HG2 -0.32 0.04 0.05 -0.04 2.63 2.36 2bheA1 MET 233 HG3 -0.45 0.32 0.25 -0.04 2.56 2.64 2bheA1 MET 233 HE3 0.04 -0.00 -0.06 -0.04 2.10 2.03 2bheA1 PRO 234 HA -0.01 0.06 0.30 -0.51 4.44 4.29 2bheA1 PRO 234 HB2 0.00 0.03 0.09 -0.04 2.28 2.36 2bheA1 PRO 234 HB3 -0.01 -0.05 0.14 -0.04 2.02 2.06 2bheA1 PRO 234 HG2 -0.01 0.40 0.11 -0.04 2.03 2.49 2bheA1 PRO 234 HG3 -0.01 -0.04 0.13 -0.04 2.03 2.06 2bheA1 PRO 234 HD2 0.00 0.14 0.00 -0.04 3.68 3.79 2bheA1 PRO 234 HD3 -0.02 0.04 0.19 -0.04 3.65 3.83 2bheA1 ASP 235 H 0.05 0.49 -0.12 -0.55 8.40 8.28 2bheA1 ASP 235 HA 0.01 0.23 1.02 -0.75 4.63 5.14 2bheA1 ASP 235 HB2 0.10 -0.03 -0.02 -0.04 2.71 2.72 2bheA1 ASP 235 HB3 0.07 -0.08 0.10 -0.04 2.70 2.75 2bheA1 TYR 236 H 0.10 0.24 -0.28 -0.55 8.29 7.79 2bheA1 TYR 236 HA -0.03 -0.02 0.50 -0.75 4.56 4.25 2bheA1 TYR 236 HB2 -0.10 -0.00 0.11 -0.04 3.06 3.03 2bheA1 TYR 236 HB3 -0.14 0.15 -0.03 -0.04 2.98 2.93 2bheA1 TYR 236 HD2 -0.01 0.05 -0.15 -0.04 7.15 7.01 2bheA1 TYR 236 HE2 -0.03 0.01 -0.11 -0.04 6.85 6.68 2bheA1 LYS 237 H -2.31 0.16 0.17 -0.55 8.42 5.88 2bheA1 LYS 237 HA -0.47 0.27 0.81 -0.75 4.32 4.17 2bheA1 LYS 237 HB2 -1.02 -0.01 0.08 -0.04 1.87 0.88 2bheA1 LYS 237 HB3 -0.41 -0.16 0.01 -0.04 1.79 1.19 2bheA1 LYS 237 HG2 -0.21 0.00 -0.00 -0.04 1.46 1.21 2bheA1 LYS 237 HG3 -0.29 0.23 -0.66 -0.04 1.46 0.70 2bheA1 LYS 237 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.53 2bheA1 LYS 237 HD3 -0.09 -0.08 -0.03 -0.04 1.68 1.44 2bheA1 LYS 237 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.93 2bheA1 LYS 237 HE3 -0.03 -0.08 -0.02 -0.04 2.99 2.82 2bheA1 PRO 238 HA -0.13 0.09 0.47 -0.51 4.44 4.36 2bheA1 PRO 238 HB2 -0.09 -0.00 0.02 -0.04 2.28 2.16 2bheA1 PRO 238 HB3 -0.04 0.02 0.09 -0.04 2.02 2.04 2bheA1 PRO 238 HG2 -0.04 0.03 0.07 -0.04 2.03 2.04 2bheA1 PRO 238 HG3 0.04 0.05 0.07 -0.04 2.03 2.14 2bheA1 PRO 238 HD2 -0.17 0.08 0.19 -0.04 3.68 3.74 2bheA1 PRO 238 HD3 -0.13 0.27 0.09 -0.04 3.65 3.85 2bheA1 SER 239 H -0.24 0.04 -0.43 -0.55 8.46 7.28 2bheA1 SER 239 HA -0.08 0.10 0.36 -0.75 4.49 4.11 2bheA1 SER 239 HB2 -0.02 -0.00 0.05 -0.04 3.95 3.93 2bheA1 SER 239 HB3 -0.06 -0.03 0.03 -0.04 3.93 3.83 2bheA1 PHE 240 H -0.25 0.47 -0.42 -0.55 8.34 7.58 2bheA1 PHE 240 HA -0.01 -0.03 0.43 -0.75 4.62 4.25 2bheA1 PHE 240 HB2 -0.18 0.04 0.10 -0.04 3.15 3.08 2bheA1 PHE 240 HB3 0.04 0.08 -0.01 -0.04 3.06 3.12 2bheA1 PHE 240 HD2 0.13 0.00 0.01 -0.04 7.28 7.39 2bheA1 PHE 240 HE2 0.15 -0.02 0.01 -0.04 7.38 7.49 2bheA1 PHE 240 HZ 0.04 0.14 0.01 -0.04 7.32 7.48 2bheA1 PRO 241 HA -0.39 0.06 0.43 -0.51 4.44 4.03 2bheA1 PRO 241 HB2 -1.98 -0.02 -0.06 -0.04 2.28 0.18 2bheA1 PRO 241 HB3 -0.66 -0.00 0.08 -0.04 2.02 1.40 2bheA1 PRO 241 HG2 -0.54 -0.02 0.06 -0.04 2.03 1.49 2bheA1 PRO 241 HG3 -0.28 0.06 0.10 -0.04 2.03 1.87 2bheA1 PRO 241 HD2 -1.00 0.04 0.18 -0.04 3.68 2.85 2bheA1 PRO 241 HD3 -0.14 0.11 0.25 -0.04 3.65 3.83 2bheA1 LYS 242 H -0.48 0.12 0.10 -0.55 8.42 7.60 2bheA1 LYS 242 HA -0.25 0.21 0.90 -0.75 4.32 4.43 2bheA1 LYS 242 HB2 -0.17 -0.07 0.18 -0.04 1.87 1.76 2bheA1 LYS 242 HB3 -0.11 -0.00 -0.00 -0.04 1.79 1.63 2bheA1 LYS 242 HG2 -0.10 0.10 -0.11 -0.04 1.46 1.31 2bheA1 LYS 242 HG3 -0.13 0.08 -0.07 -0.04 1.46 1.29 2bheA1 LYS 242 HD2 -0.07 -0.06 -0.01 -0.04 1.69 1.51 2bheA1 LYS 242 HD3 -0.05 -0.02 -0.04 -0.04 1.68 1.53 2bheA1 LYS 242 HE2 -0.07 0.03 -0.00 -0.04 2.99 2.91 2bheA1 LYS 242 HE3 -0.04 -0.08 -0.01 -0.04 2.99 2.83 2bheA1 TRP 243 H 0.07 0.17 0.07 -0.55 7.97 7.74 2bheA1 TRP 243 HA -0.00 0.13 0.89 -0.75 4.62 4.88 2bheA1 TRP 243 HB2 0.04 0.03 -0.14 -0.04 3.23 3.12 2bheA1 TRP 243 HB3 0.03 0.19 0.03 -0.04 3.23 3.44 2bheA1 TRP 243 HD1 -0.01 0.01 -0.00 -0.04 7.22 7.18 2bheA1 TRP 243 HE1 -0.03 -0.03 -0.05 -0.04 10.20 10.05 2bheA1 TRP 243 HE3 0.09 -0.03 -0.20 -0.04 7.59 7.41 2bheA1 TRP 243 HZ2 -0.14 -0.03 -0.04 -0.04 7.44 7.19 2bheA1 TRP 243 HZ3 -0.40 -0.02 -0.00 -0.04 7.13 6.66 2bheA1 TRP 243 HH2 -1.01 -0.05 -0.01 -0.04 7.19 6.09 2bheA1 ALA 244 H 0.20 0.09 0.13 -0.55 8.40 8.28 2bheA1 ALA 244 HA 0.11 0.08 0.65 -0.75 4.34 4.42 2bheA1 ALA 244 HB3 0.09 -0.00 0.06 -0.04 1.41 1.51 2bheA1 ARG 245 H 0.12 0.04 0.08 -0.55 8.46 8.14 2bheA1 ARG 245 HA 0.16 0.11 0.12 -0.75 4.34 3.98 2bheA1 ARG 245 HB2 0.18 0.24 -0.11 -0.04 1.90 2.17 2bheA1 ARG 245 HB3 0.13 -0.17 0.08 -0.04 1.80 1.80 2bheA1 ARG 245 HG2 0.15 0.02 -0.25 -0.04 1.67 1.54 2bheA1 ARG 245 HG3 0.19 0.09 -0.00 -0.04 1.67 1.90 2bheA1 ARG 245 HD2 0.18 0.10 0.04 -0.04 3.22 3.51 2bheA1 ARG 245 HD3 0.13 -0.14 -0.01 -0.04 3.22 3.16 2bheA1 GLN 246 H 0.10 0.64 0.17 -0.55 8.47 8.83 2bheA1 GLN 246 HA 0.05 -0.02 0.48 -0.75 4.36 4.12 2bheA1 GLN 246 HB2 0.02 0.21 0.28 -0.04 2.15 2.62 2bheA1 GLN 246 HB3 -0.02 -0.01 -0.05 -0.04 2.02 1.90 2bheA1 GLN 246 HG2 -0.03 0.04 0.04 -0.04 2.40 2.40 2bheA1 GLN 246 HG3 -0.02 -0.11 0.08 -0.04 2.39 2.30 2bheA1 GLN 246 HE21 0.01 -0.04 0.02 -0.04 6.97 6.93 2bheA1 GLN 246 HE22 -0.01 -0.03 0.05 -0.04 7.69 7.66 2bheA1 ASP 247 H 0.02 0.11 0.14 -0.55 8.40 8.12 2bheA1 ASP 247 HA 0.07 0.05 0.52 -0.75 4.63 4.51 2bheA1 ASP 247 HB2 0.02 0.07 0.19 -0.04 2.71 2.95 2bheA1 ASP 247 HB3 0.00 -0.10 0.12 -0.04 2.70 2.68 2bheA1 PHE 248 H 0.20 0.17 0.20 -0.55 8.34 8.35 2bheA1 PHE 248 HA -0.03 0.19 0.32 -0.75 4.62 4.34 2bheA1 PHE 248 HB2 -0.01 0.05 0.14 -0.04 3.15 3.29 2bheA1 PHE 248 HB3 -0.03 -0.04 -0.02 -0.04 3.06 2.92 2bheA1 PHE 248 HD2 -0.04 0.01 -0.04 -0.04 7.28 7.17 2bheA1 PHE 248 HE2 -0.10 0.03 -0.02 -0.04 7.38 7.25 2bheA1 PHE 248 HZ -0.15 0.04 -0.20 -0.04 7.32 6.96 2bheA1 SER 249 H 0.07 0.04 -0.28 -0.55 8.46 7.74 2bheA1 SER 249 HA 0.01 0.11 0.46 -0.75 4.49 4.32 2bheA1 SER 249 HB2 0.00 0.05 0.03 -0.04 3.95 3.99 2bheA1 SER 249 HB3 0.03 -0.04 0.04 -0.04 3.93 3.92 2bheA1 LYS 250 H -0.05 0.27 -0.44 -0.55 8.42 7.64 2bheA1 LYS 250 HA -0.07 0.08 0.51 -0.75 4.32 4.08 2bheA1 LYS 250 HB2 -0.04 -0.19 0.10 -0.04 1.87 1.70 2bheA1 LYS 250 HB3 -0.08 0.16 0.02 -0.04 1.79 1.84 2bheA1 LYS 250 HG2 -0.07 0.07 0.07 -0.04 1.46 1.49 2bheA1 LYS 250 HG3 -0.05 -0.05 0.05 -0.04 1.46 1.37 2bheA1 LYS 250 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.61 2bheA1 LYS 250 HD3 -0.03 -0.10 0.06 -0.04 1.68 1.58 2bheA1 LYS 250 HE2 -0.06 0.05 -0.00 -0.04 2.99 2.94 2bheA1 LYS 250 HE3 -0.06 0.04 0.00 -0.04 2.99 2.93 2bheA1 VAL 251 H -0.25 0.21 -0.46 -0.55 8.24 7.18 2bheA1 VAL 251 HA -0.25 0.14 0.37 -0.75 4.13 3.64 2bheA1 VAL 251 HB -0.77 0.03 0.09 -0.04 2.12 1.43 2bheA1 VAL 251 HG13 -0.47 -0.00 -0.15 -0.04 0.97 0.32 2bheA1 VAL 251 HG23 -0.40 0.02 -0.10 -0.04 0.95 0.43 2bheA1 VAL 252 H -0.26 0.10 -0.07 -0.55 8.24 7.47 2bheA1 VAL 252 HA -0.22 0.38 1.03 -0.75 4.13 4.57 2bheA1 VAL 252 HB -0.27 -0.05 0.16 -0.04 2.12 1.92 2bheA1 VAL 252 HG13 -0.36 0.00 -0.15 -0.04 0.97 0.42 2bheA1 VAL 252 HG23 -0.23 -0.02 -0.04 -0.04 0.95 0.62 2bheA1 PRO 253 HA -0.07 -0.05 0.42 -0.51 4.44 4.23 2bheA1 PRO 253 HB2 -0.05 -0.01 -0.02 -0.04 2.28 2.15 2bheA1 PRO 253 HB3 -0.06 0.08 0.11 -0.04 2.02 2.11 2bheA1 PRO 253 HG2 -0.08 0.04 -0.04 -0.04 2.03 1.91 2bheA1 PRO 253 HG3 -0.08 0.01 -0.00 -0.04 2.03 1.92 2bheA1 PRO 253 HD2 -0.14 0.28 -0.53 -0.04 3.68 3.24 2bheA1 PRO 253 HD3 -0.12 0.12 -0.43 -0.04 3.65 3.18 2bheA1 PRO 254 HA -0.04 0.05 0.33 -0.51 4.44 4.27 2bheA1 PRO 254 HB2 -0.02 -0.05 0.18 -0.04 2.28 2.36 2bheA1 PRO 254 HB3 -0.03 0.01 0.08 -0.04 2.02 2.04 2bheA1 PRO 254 HG2 -0.02 -0.03 0.03 -0.04 2.03 1.97 2bheA1 PRO 254 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 2bheA1 PRO 254 HD2 -0.04 0.06 0.05 -0.04 3.68 3.71 2bheA1 PRO 254 HD3 -0.05 0.24 0.44 -0.04 3.65 4.24 2bheA1 LEU 255 H -0.08 0.55 0.15 -0.55 8.37 8.46 2bheA1 LEU 255 HA -0.00 -0.04 0.49 -0.75 4.35 4.05 2bheA1 LEU 255 HB2 -0.14 0.17 0.11 -0.04 1.64 1.74 2bheA1 LEU 255 HB3 -0.12 0.00 0.02 -0.04 1.64 1.50 2bheA1 LEU 255 HG -0.09 -0.03 -0.06 -0.04 1.64 1.42 2bheA1 LEU 255 HD13 0.06 -0.02 0.05 -0.04 0.93 0.99 2bheA1 LEU 255 HD23 -0.40 0.00 -0.20 -0.04 0.89 0.25 2bheA1 ASP 256 H 0.05 0.05 0.20 -0.55 8.40 8.16 2bheA1 ASP 256 HA 0.02 0.20 0.46 -0.75 4.63 4.56 2bheA1 ASP 256 HB2 0.06 -0.07 0.20 -0.04 2.71 2.85 2bheA1 ASP 256 HB3 0.06 0.15 0.17 -0.04 2.70 3.04 2bheA1 GLU 257 H 0.04 0.18 0.16 -0.55 8.60 8.44 2bheA1 GLU 257 HA 0.01 0.14 0.20 -0.75 4.29 3.89 2bheA1 GLU 257 HB2 0.02 0.07 0.09 -0.04 2.09 2.23 2bheA1 GLU 257 HB3 0.03 -0.01 0.09 -0.04 1.99 2.07 2bheA1 GLU 257 HG2 0.02 0.04 -0.02 -0.04 2.34 2.34 2bheA1 GLU 257 HG3 0.03 -0.01 -0.15 -0.04 2.34 2.17 2bheA1 ASP 258 H 0.09 0.07 -0.11 -0.55 8.40 7.91 2bheA1 ASP 258 HA 0.21 0.09 0.44 -0.75 4.63 4.62 2bheA1 ASP 258 HB2 0.27 -0.05 0.07 -0.04 2.71 2.97 2bheA1 ASP 258 HB3 0.40 0.01 -0.05 -0.04 2.70 3.03 2bheA1 GLY 259 H 0.04 0.05 -0.25 -0.55 8.43 7.73 2bheA1 GLY 259 HA2 -1.05 0.04 0.35 -0.51 4.01 2.84 2bheA1 GLY 259 HA3 -0.36 0.08 0.22 -0.51 4.01 3.44 2bheA1 ARG 260 H -0.07 0.62 -0.13 -0.55 8.46 8.32 2bheA1 ARG 260 HA -0.02 0.06 0.27 -0.75 4.34 3.90 2bheA1 ARG 260 HB2 0.00 -0.04 -0.01 -0.04 1.90 1.82 2bheA1 ARG 260 HB3 0.14 -0.03 -0.07 -0.04 1.80 1.80 2bheA1 ARG 260 HG2 -0.00 -0.01 -0.10 -0.04 1.67 1.52 2bheA1 ARG 260 HG3 -0.01 0.22 -0.25 -0.04 1.67 1.58 2bheA1 ARG 260 HD2 0.15 0.02 -0.20 -0.04 3.22 3.14 2bheA1 ARG 260 HD3 0.01 0.10 -0.10 -0.04 3.22 3.19 2bheA1 SER 261 H -0.05 0.53 -0.38 -0.55 8.46 8.02 2bheA1 SER 261 HA -0.12 0.00 0.37 -0.75 4.49 3.99 2bheA1 SER 261 HB2 0.02 -0.05 0.10 -0.04 3.95 3.98 2bheA1 SER 261 HB3 0.12 0.18 0.26 -0.04 3.93 4.45 2bheA1 LEU 262 H -0.33 0.59 0.01 -0.55 8.37 8.09 2bheA1 LEU 262 HA -0.40 -0.00 0.42 -0.75 4.35 3.62 2bheA1 LEU 262 HB2 -1.31 -0.09 0.10 -0.04 1.64 0.31 2bheA1 LEU 262 HB3 -0.52 0.09 0.13 -0.04 1.64 1.30 2bheA1 LEU 262 HG -0.16 0.02 -0.30 -0.04 1.64 1.16 2bheA1 LEU 262 HD13 -0.10 -0.01 0.03 -0.04 0.93 0.81 2bheA1 LEU 262 HD23 -0.33 -0.01 -0.08 -0.04 0.89 0.43 2bheA1 LEU 263 H -0.11 0.65 -0.19 -0.55 8.37 8.18 2bheA1 LEU 263 HA 0.02 -0.01 0.37 -0.75 4.35 3.98 2bheA1 LEU 263 HB2 -0.18 -0.02 0.04 -0.04 1.64 1.44 2bheA1 LEU 263 HB3 -0.00 0.09 0.08 -0.04 1.64 1.77 2bheA1 LEU 263 HG 0.02 -0.01 -0.19 -0.04 1.64 1.41 2bheA1 LEU 263 HD13 -0.16 -0.02 0.02 -0.04 0.93 0.73 2bheA1 LEU 263 HD23 -0.24 0.00 -0.08 -0.04 0.89 0.53 2bheA1 SER 264 H -0.24 0.59 -0.16 -0.55 8.46 8.11 2bheA1 SER 264 HA -0.26 0.05 0.32 -0.75 4.49 3.85 2bheA1 SER 264 HB2 -0.57 -0.05 0.04 -0.04 3.95 3.32 2bheA1 SER 264 HB3 -1.13 0.04 0.10 -0.04 3.93 2.90 2bheA1 GLN 265 H -0.24 0.52 -0.18 -0.55 8.47 8.02 2bheA1 GLN 265 HA -1.03 0.03 0.49 -0.75 4.36 3.10 2bheA1 GLN 265 HB2 -0.12 0.13 0.12 -0.04 2.15 2.24 2bheA1 GLN 265 HB3 -0.13 -0.08 0.12 -0.04 2.02 1.88 2bheA1 GLN 265 HG2 -0.12 -0.04 0.02 -0.04 2.40 2.21 2bheA1 GLN 265 HG3 -0.09 0.26 0.08 -0.04 2.39 2.60 2bheA1 GLN 265 HE21 0.08 -0.03 -0.01 -0.04 6.97 6.97 2bheA1 GLN 265 HE22 0.11 0.01 0.00 -0.04 7.69 7.78 2bheA1 MET 266 H -0.15 0.41 -0.36 -0.55 8.47 7.81 2bheA1 MET 266 HA -0.03 0.00 0.63 -0.75 4.52 4.37 2bheA1 MET 266 HB2 -0.06 0.13 0.13 -0.04 2.15 2.31 2bheA1 MET 266 HB3 -0.04 -0.01 0.05 -0.04 2.03 2.00 2bheA1 MET 266 HG2 0.00 -0.07 -0.05 -0.04 2.63 2.48 2bheA1 MET 266 HG3 -0.05 0.27 -0.01 -0.04 2.56 2.73 2bheA1 MET 266 HE3 0.03 0.01 -0.11 -0.04 2.10 1.99 2bheA1 LEU 267 H -0.17 0.36 -0.33 -0.55 8.37 7.69 2bheA1 LEU 267 HA -0.29 0.16 0.88 -0.75 4.35 4.34 2bheA1 LEU 267 HB2 -0.08 0.04 0.07 -0.04 1.64 1.63 2bheA1 LEU 267 HB3 -0.38 -0.05 0.13 -0.04 1.64 1.30 2bheA1 LEU 267 HG -0.24 0.11 -0.12 -0.04 1.64 1.35 2bheA1 LEU 267 HD13 -0.20 -0.02 -0.10 -0.04 0.93 0.58 2bheA1 LEU 267 HD23 -1.13 0.01 -0.16 -0.04 0.89 -0.43 2bheA1 HIS 268 H -0.05 0.12 -0.41 -0.55 8.41 7.53 2bheA1 HIS 268 HA 0.02 0.05 0.48 -0.75 4.63 4.43 2bheA1 HIS 268 HB2 0.02 0.01 -0.11 -0.04 3.26 3.14 2bheA1 HIS 268 HB3 -0.01 -0.12 -0.14 -0.04 3.20 2.88 2bheA1 HIS 268 HD2 -0.01 0.03 -0.02 -0.04 6.97 6.93 2bheA1 HIS 268 HE1 0.00 -0.03 -0.01 -0.04 7.75 7.67 2bheA1 TYR 269 H 0.15 0.12 0.16 -0.55 8.29 8.17 2bheA1 TYR 269 HA -0.20 0.10 0.33 -0.75 4.56 4.03 2bheA1 TYR 269 HB2 -0.00 -0.01 0.13 -0.04 3.06 3.13 2bheA1 TYR 269 HB3 -0.23 -0.06 -0.05 -0.04 2.98 2.60 2bheA1 TYR 269 HD2 0.10 -0.08 0.03 -0.04 7.15 7.15 2bheA1 TYR 269 HE2 0.28 0.11 -0.09 -0.04 6.85 7.11 2bheA1 ASP 270 H -0.20 0.12 -0.05 -0.55 8.40 7.72 2bheA1 ASP 270 HA -1.25 0.12 0.42 -0.75 4.63 3.17 2bheA1 ASP 270 HB2 -0.15 0.24 0.24 -0.04 2.71 3.01 2bheA1 ASP 270 HB3 -0.13 -0.04 0.19 -0.04 2.70 2.68 2bheA1 PRO 271 HA -0.03 0.12 0.29 -0.51 4.44 4.30 2bheA1 PRO 271 HB2 0.06 0.04 -0.00 -0.04 2.28 2.34 2bheA1 PRO 271 HB3 0.05 -0.11 0.09 -0.04 2.02 2.01 2bheA1 PRO 271 HG2 0.19 0.02 0.08 -0.04 2.03 2.28 2bheA1 PRO 271 HG3 -0.02 -0.00 0.12 -0.04 2.03 2.08 2bheA1 PRO 271 HD2 -0.09 0.06 0.20 -0.04 3.68 3.81 2bheA1 PRO 271 HD3 -0.89 0.47 0.38 -0.04 3.65 3.56 2bheA1 ASN 272 H 0.00 0.07 -0.42 -0.55 8.53 7.63 2bheA1 ASN 272 HA 0.04 0.16 0.64 -0.75 4.76 4.85 2bheA1 ASN 272 HB2 0.05 -0.02 0.02 -0.04 2.88 2.89 2bheA1 ASN 272 HB3 0.04 0.04 0.05 -0.04 2.79 2.88 2bheA1 ASN 272 HD21 0.07 0.01 -0.06 -0.04 7.03 7.01 2bheA1 ASN 272 HD22 0.08 -0.06 -0.07 -0.04 7.74 7.65 2bheA1 LYS 273 H -0.01 0.60 -0.19 -0.55 8.42 8.27 2bheA1 LYS 273 HA 0.05 0.13 0.85 -0.75 4.32 4.60 2bheA1 LYS 273 HB2 -0.06 0.03 0.07 -0.04 1.87 1.87 2bheA1 LYS 273 HB3 -0.15 -0.03 0.06 -0.04 1.79 1.63 2bheA1 LYS 273 HG2 -0.03 -0.14 -0.07 -0.04 1.46 1.19 2bheA1 LYS 273 HG3 -0.10 0.03 0.05 -0.04 1.46 1.41 2bheA1 LYS 273 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 2bheA1 LYS 273 HD3 -0.02 0.03 0.04 -0.04 1.68 1.68 2bheA1 LYS 273 HE2 0.02 -0.12 -0.34 -0.04 2.99 2.50 2bheA1 LYS 273 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 2bheA1 ARG 274 H 0.07 0.23 -0.13 -0.55 8.46 8.08 2bheA1 ARG 274 HA 0.13 0.11 0.37 -0.75 4.34 4.20 2bheA1 ARG 274 HB2 0.09 -0.00 -0.06 -0.04 1.90 1.89 2bheA1 ARG 274 HB3 0.09 -0.07 0.02 -0.04 1.80 1.79 2bheA1 ARG 274 HG2 0.10 0.01 0.01 -0.04 1.67 1.75 2bheA1 ARG 274 HG3 0.11 -0.02 -0.13 -0.04 1.67 1.60 2bheA1 ARG 274 HD2 0.17 -0.16 0.03 -0.04 3.22 3.22 2bheA1 ARG 274 HD3 0.31 0.11 -0.00 -0.04 3.22 3.60 2bheA1 ILE 275 H 0.01 0.52 0.24 -0.55 8.25 8.47 2bheA1 ILE 275 HA 0.07 0.04 0.32 -0.75 4.18 3.86 2bheA1 ILE 275 HB 0.03 0.02 0.08 -0.04 1.89 1.98 2bheA1 ILE 275 HG12 0.08 0.11 -0.10 -0.04 1.49 1.53 2bheA1 ILE 275 HG13 0.07 -0.13 0.06 -0.04 1.21 1.17 2bheA1 ILE 275 HG23 0.01 0.03 -0.21 -0.04 0.93 0.72 2bheA1 ILE 275 HD13 0.11 0.01 -0.16 -0.04 0.88 0.79 2bheA1 SER 276 H 0.07 0.06 0.17 -0.55 8.46 8.21 2bheA1 SER 276 HA 0.09 0.17 0.62 -0.75 4.49 4.62 2bheA1 SER 276 HB2 0.08 -0.00 0.13 -0.04 3.95 4.11 2bheA1 SER 276 HB3 0.06 0.17 0.12 -0.04 3.93 4.24 2bheA1 ALA 277 H 0.15 0.17 0.11 -0.55 8.40 8.28 2bheA1 ALA 277 HA 0.04 0.13 0.42 -0.75 4.34 4.17 2bheA1 ALA 277 HB3 0.01 0.05 0.07 -0.04 1.41 1.51 2bheA1 LYS 278 H 0.05 0.07 -0.13 -0.55 8.42 7.86 2bheA1 LYS 278 HA -0.01 0.13 0.31 -0.75 4.32 4.00 2bheA1 LYS 278 HB2 0.03 0.01 0.09 -0.04 1.87 1.96 2bheA1 LYS 278 HB3 0.04 -0.02 0.00 -0.04 1.79 1.76 2bheA1 LYS 278 HG2 0.02 0.03 -0.02 -0.04 1.46 1.45 2bheA1 LYS 278 HG3 0.03 0.02 -0.09 -0.04 1.46 1.37 2bheA1 LYS 278 HD2 0.00 0.02 0.02 -0.04 1.69 1.69 2bheA1 LYS 278 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 2bheA1 LYS 278 HE2 0.03 0.03 -0.03 -0.04 2.99 2.98 2bheA1 LYS 278 HE3 0.02 0.00 -0.02 -0.04 2.99 2.96 2bheA1 ALA 279 H 0.06 0.02 -0.26 -0.55 8.40 7.67 2bheA1 ALA 279 HA 0.07 0.11 0.50 -0.75 4.34 4.27 2bheA1 ALA 279 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 2bheA1 ALA 280 H 0.08 0.47 -0.33 -0.55 8.40 8.07 2bheA1 ALA 280 HA 0.18 -0.02 0.29 -0.75 4.34 4.04 2bheA1 ALA 280 HB3 0.10 0.03 0.03 -0.04 1.41 1.53 2bheA1 LEU 281 H 0.03 0.41 -0.35 -0.55 8.37 7.92 2bheA1 LEU 281 HA -0.14 0.00 0.36 -0.75 4.35 3.82 2bheA1 LEU 281 HB2 -0.03 0.20 0.07 -0.04 1.64 1.83 2bheA1 LEU 281 HB3 -0.10 -0.03 0.01 -0.04 1.64 1.48 2bheA1 LEU 281 HG -0.18 0.14 -0.04 -0.04 1.64 1.51 2bheA1 LEU 281 HD13 -0.17 -0.03 -0.12 -0.04 0.93 0.56 2bheA1 LEU 281 HD23 -0.87 -0.02 -0.04 -0.04 0.89 -0.08 2bheA1 ALA 282 H 0.16 0.48 -0.54 -0.55 8.40 7.95 2bheA1 ALA 282 HA 0.17 0.13 0.65 -0.75 4.34 4.53 2bheA1 ALA 282 HB3 0.09 -0.01 0.07 -0.04 1.41 1.52 2bheA1 HIS 283 H 0.40 0.49 -0.22 -0.55 8.41 8.52 2bheA1 HIS 283 HA 0.10 0.07 0.42 -0.75 4.63 4.47 2bheA1 HIS 283 HB2 0.14 0.06 0.16 -0.04 3.26 3.57 2bheA1 HIS 283 HB3 0.17 0.00 0.12 -0.04 3.20 3.45 2bheA1 HIS 283 HD2 0.02 0.05 -0.02 -0.04 6.97 6.98 2bheA1 HIS 283 HE1 0.01 -0.00 0.14 -0.04 7.75 7.85 2bheA1 PRO 284 HA 0.05 0.13 0.46 -0.51 4.44 4.57 2bheA1 PRO 284 HB2 -0.03 -0.05 -0.00 -0.04 2.28 2.15 2bheA1 PRO 284 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 2bheA1 PRO 284 HG2 -0.21 0.01 0.09 -0.04 2.03 1.88 2bheA1 PRO 284 HG3 -0.09 0.09 0.11 -0.04 2.03 2.10 2bheA1 PRO 284 HD2 -1.17 0.05 0.22 -0.04 3.68 2.73 2bheA1 PRO 284 HD3 -0.23 0.24 0.23 -0.04 3.65 3.85 2bheA1 PHE 285 H 0.83 0.13 -0.40 -0.55 8.34 8.34 2bheA1 PHE 285 HA -0.03 -0.05 0.35 -0.75 4.62 4.14 2bheA1 PHE 285 HB2 -0.11 -0.01 -0.18 -0.04 3.15 2.81 2bheA1 PHE 285 HB3 -0.55 0.11 -0.09 -0.04 3.06 2.48 2bheA1 PHE 285 HD2 -0.67 -0.05 -0.11 -0.04 7.28 6.40 2bheA1 PHE 285 HE2 -0.18 -0.01 -0.04 -0.04 7.38 7.11 2bheA1 PHE 285 HZ 0.11 0.04 -0.05 -0.04 7.32 7.38 2bheA1 PHE 286 H 0.13 0.55 -0.45 -0.55 8.34 8.02 2bheA1 PHE 286 HA -0.22 0.07 0.58 -0.75 4.62 4.30 2bheA1 PHE 286 HB2 0.14 0.25 -0.01 -0.04 3.15 3.49 2bheA1 PHE 286 HB3 -0.07 -0.03 0.14 -0.04 3.06 3.06 2bheA1 PHE 286 HD2 0.08 0.09 -0.03 -0.04 7.28 7.39 2bheA1 PHE 286 HE2 0.12 0.07 -0.08 -0.04 7.38 7.45 2bheA1 PHE 286 HZ 0.03 -0.05 -0.21 -0.04 7.32 7.04 2bheA1 GLN 287 H 0.02 0.56 -0.38 -0.55 8.47 8.11 2bheA1 GLN 287 HA 0.03 0.07 0.42 -0.75 4.36 4.12 2bheA1 GLN 287 HB2 0.02 0.22 0.22 -0.04 2.15 2.56 2bheA1 GLN 287 HB3 -0.02 -0.06 0.02 -0.04 2.02 1.92 2bheA1 GLN 287 HG2 -0.00 -0.05 -0.00 -0.04 2.40 2.31 2bheA1 GLN 287 HG3 0.01 0.02 0.10 -0.04 2.39 2.48 2bheA1 GLN 287 HE21 0.01 -0.04 0.04 -0.04 6.97 6.94 2bheA1 GLN 287 HE22 0.04 0.07 0.01 -0.04 7.69 7.78 2bheA1 ASP 288 H -0.10 0.12 -0.31 -0.55 8.40 7.57 2bheA1 ASP 288 HA -0.07 0.26 0.86 -0.75 4.63 4.92 2bheA1 ASP 288 HB2 -0.07 -0.01 0.12 -0.04 2.71 2.71 2bheA1 ASP 288 HB3 -0.06 -0.04 -0.05 -0.04 2.70 2.52 2bheA1 VAL 289 H -0.12 0.42 -0.42 -0.55 8.24 7.57 2bheA1 VAL 289 HA -0.15 -0.04 0.32 -0.75 4.13 3.51 2bheA1 VAL 289 HB -0.10 -0.07 0.09 -0.04 2.12 2.00 2bheA1 VAL 289 HG13 -0.69 0.05 -0.03 -0.04 0.97 0.26 2bheA1 VAL 289 HG23 -0.25 0.02 -0.05 -0.04 0.95 0.63 2bheA1 THR 290 H -0.12 0.15 0.22 -0.55 8.28 7.99 2bheA1 THR 290 HA -0.10 0.17 0.66 -0.75 4.39 4.37 2bheA1 THR 290 HB -0.06 -0.13 0.12 -0.04 4.32 4.21 2bheA1 THR 290 HG23 -0.07 0.06 -0.15 -0.04 1.22 1.03 2bheA1 LYS 291 H -0.05 0.12 0.02 -0.55 8.42 7.96 2bheA1 LYS 291 HA -0.03 0.22 0.94 -0.75 4.32 4.69 2bheA1 LYS 291 HB2 -0.02 -0.04 -0.10 -0.04 1.87 1.67 2bheA1 LYS 291 HB3 -0.02 -0.05 0.19 -0.04 1.79 1.87 2bheA1 LYS 291 HG2 0.01 0.15 0.00 -0.04 1.46 1.57 2bheA1 LYS 291 HG3 0.02 0.05 0.05 -0.04 1.46 1.54 2bheA1 LYS 291 HD2 0.03 -0.04 -0.03 -0.04 1.69 1.60 2bheA1 LYS 291 HD3 0.00 -0.07 0.00 -0.04 1.68 1.58 2bheA1 LYS 291 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 2bheA1 LYS 291 HE3 0.03 0.12 -0.18 -0.04 2.99 2.92 2bheA1 PRO 292 HA -0.03 0.07 0.47 -0.51 4.44 4.44 2bheA1 PRO 292 HB2 -0.05 0.05 -0.11 -0.04 2.28 2.13 2bheA1 PRO 292 HB3 -0.04 0.00 0.04 -0.04 2.02 1.99 2bheA1 PRO 292 HG2 -0.09 -0.05 -0.32 -0.04 2.03 1.54 2bheA1 PRO 292 HG3 -0.06 -0.02 -0.17 -0.04 2.03 1.75 2bheA1 PRO 292 HD2 -0.09 0.14 0.05 -0.04 3.68 3.74 2bheA1 PRO 292 HD3 -0.07 0.10 -0.38 -0.04 3.65 3.26 2bheA1 VAL 293 H -0.02 0.13 0.13 -0.55 8.24 7.93 2bheA1 VAL 293 HA -0.01 0.20 0.82 -0.75 4.13 4.39 2bheA1 VAL 293 HB 0.01 0.21 0.04 -0.04 2.12 2.34 2bheA1 VAL 293 HG13 -0.00 0.01 -0.22 -0.04 0.97 0.71 2bheA1 VAL 293 HG23 -0.00 -0.04 -0.00 -0.04 0.95 0.86 2bheA1 PRO 294 HA 0.11 0.07 0.49 -0.51 4.44 4.60 2bheA1 PRO 294 HB2 -0.08 0.02 -0.20 -0.04 2.28 1.98 2bheA1 PRO 294 HB3 -0.14 0.03 -0.03 -0.04 2.02 1.84 2bheA1 PRO 294 HG2 -0.05 -0.01 -0.03 -0.04 2.03 1.90 2bheA1 PRO 294 HG3 -0.10 0.05 -0.03 -0.04 2.03 1.91 2bheA1 PRO 294 HD2 0.00 0.09 0.16 -0.04 3.68 3.89 2bheA1 PRO 294 HD3 -0.01 0.19 0.09 -0.04 3.65 3.88 2bheA1 HIS 295 H 0.25 0.16 0.10 -0.55 8.41 8.38 2bheA1 HIS 295 HA 0.04 0.16 0.86 -0.75 4.63 4.94 2bheA1 HIS 295 HB2 0.05 0.02 0.10 -0.04 3.26 3.38 2bheA1 HIS 295 HB3 0.07 -0.00 0.15 -0.04 3.20 3.37 2bheA1 HIS 295 HD2 0.02 0.02 0.08 -0.04 6.97 7.05 2bheA1 HIS 295 HE1 0.02 -0.02 -0.03 -0.04 7.75 7.67 2bheA1 LEU 296 H 0.07 0.24 0.01 -0.55 8.37 8.15 2bheA1 LEU 296 HA 0.08 0.12 0.57 -0.75 4.35 4.36 2bheA1 LEU 296 HB2 -0.00 0.01 0.01 -0.04 1.64 1.62 2bheA1 LEU 296 HB3 -0.01 -0.03 -0.22 -0.04 1.64 1.34 2bheA1 LEU 296 HG -0.04 0.05 -0.33 -0.04 1.64 1.27 2bheA1 LEU 296 HD13 -0.06 -0.01 -0.39 -0.04 0.93 0.42 2bheA1 LEU 296 HD23 -0.01 0.02 -0.19 -0.04 0.89 0.66 2bheA1 ARG 297 H 0.01 0.21 0.04 -0.55 8.46 8.16 2bheA1 ARG 297 HA -0.08 0.16 0.85 -0.75 4.34 4.51 2bheA1 ARG 297 HB2 -0.09 0.02 0.01 -0.04 1.90 1.80 2bheA1 ARG 297 HB3 -0.02 -0.01 0.16 -0.04 1.80 1.89 2bheA1 ARG 297 HG2 -0.02 0.15 -0.23 -0.04 1.67 1.53 2bheA1 ARG 297 HG3 -0.02 -0.02 -0.01 -0.04 1.67 1.57 2bheA1 ARG 297 HD2 0.01 -0.05 0.13 -0.04 3.22 3.27 2bheA1 ARG 297 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 2bheA1 LEU 298 H -0.03 0.17 -0.11 -0.55 8.37 7.85 2bheA1 LEU 298 HA 0.04 0.18 0.25 -0.75 4.35 4.07 2bheA1 LEU 298 HB2 -0.03 0.02 0.04 -0.04 1.64 1.63 2bheA1 LEU 298 HB3 0.04 0.04 0.03 -0.04 1.64 1.70 2bheA1 LEU 298 HG -0.06 0.03 -0.16 -0.04 1.64 1.41 2bheA1 LEU 298 HD13 -0.36 -0.01 -0.02 -0.04 0.93 0.50 2bheA1 LEU 298 HD23 0.04 0.01 -0.25 -0.04 0.89 0.65