============================================================================= 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 5 1.000 -12.865 0.027 -6.880 -99.200 -91.000 PHE 8 1.000 -19.891 0.268 2.525 -99.200 -91.000 PHE 19 1.000 -6.033 -8.677 -10.267 -99.200 -91.000 PHE 21 1.000 -9.974 -18.854 -14.448 -99.200 -91.000 TYR 25 0.840 -14.144 -19.451 -11.446 -99.200 -91.000 PHE 29 1.000 -20.845 -17.778 -7.917 -99.200 -91.000 HIS 33 0.900 -22.739 -13.422 -9.119 -99.200 -91.000 PHE 35 1.000 -33.419 -15.482 -11.282 -99.200 -91.000 HIS 50 0.900 6.787 3.111 -4.612 -99.200 -91.000 TYR 68 0.840 -17.802 4.350 2.689 -99.200 -91.000 PHE 80 1.000 -14.631 -12.804 2.952 -99.200 -91.000 PHE 83 1.000 -14.564 -17.663 -6.785 -99.200 -91.000 HIS 85 0.900 -4.544 -14.679 -7.664 -99.200 -91.000 PHE 93 1.000 -9.201 -19.052 1.677 -99.200 -91.000 PHE 105 1.000 -20.591 -19.808 14.552 -99.200 -91.000 HIS 118 0.900 -3.892 -29.948 3.175 -99.200 -91.000 HIS 126 0.900 -13.081 -41.920 -2.904 -99.200 -91.000 PHE 132 1.000 -0.389 -45.997 0.684 -99.200 -91.000 HIS 135 0.900 -0.914 -42.462 4.780 -99.200 -91.000 PHE 155 1.000 -1.979 -23.185 0.508 -99.200 -91.000 PHE 156 1.000 -12.284 -22.972 3.868 -99.200 -91.000 PHE 160 1.000 -16.941 -28.231 2.503 -99.200 -91.000 TYR 164 0.840 -17.750 -25.343 7.817 -99.200 -91.000 PHE 170 1.000 -23.211 -27.086 16.591 -99.200 -91.000 TYR 173 0.840 -21.415 -39.488 13.184 -99.200 -91.000 HIS 183 0.900 -21.715 -23.072 2.510 -99.200 -91.000 PHE 185 1.000 -19.044 -27.258 -1.999 -99.200 -91.000 TRP 200 1.040 -20.905 -36.470 -5.125 -99.200 -91.000 TRP6 200 1.020 -22.416 -34.665 -5.282 -99.200 -91.000 TRP 203 1.040 -25.260 -39.217 -1.352 -99.200 -91.000 TRP6 203 1.020 -24.921 -38.686 -3.625 -99.200 -91.000 PHE 209 1.000 -24.779 -28.659 -6.738 -99.200 -91.000 HIS 210 0.900 -21.190 -23.800 -10.655 -99.200 -91.000 PHE 212 1.000 -13.459 -24.609 -12.987 -99.200 -91.000 HIS 216 0.900 -3.681 -28.342 -13.397 -99.200 -91.000 PHE 218 1.000 3.176 -37.507 -10.907 -99.200 -91.000 PHE 231 1.000 -12.426 -25.078 -17.947 -99.200 -91.000 HIS 237 0.900 -24.594 -27.851 -12.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ronA12 MET 1 HA 0.05 0.24 0.30 -0.75 4.52 4.35 2ronA12 MET 1 HB2 0.11 -0.07 0.22 -0.04 2.15 2.36 2ronA12 MET 1 HB3 0.12 -0.25 0.29 -0.04 2.03 2.15 2ronA12 MET 1 HG2 0.09 0.06 0.06 -0.04 2.63 2.80 2ronA12 MET 1 HG3 0.06 0.09 0.01 -0.04 2.56 2.68 2ronA12 MET 1 HE3 -0.00 0.02 -0.00 -0.04 2.10 2.07 2ronA12 SER 2 H 0.05 0.25 0.26 -0.55 8.46 8.48 2ronA12 SER 2 HA 0.06 0.03 0.33 -0.75 4.49 4.16 2ronA12 SER 2 HB2 0.05 0.01 0.24 -0.04 3.95 4.21 2ronA12 SER 2 HB3 0.04 -0.34 0.29 -0.04 3.93 3.89 2ronA12 GLN 3 H 0.07 0.25 -0.03 -0.55 8.47 8.22 2ronA12 GLN 3 HA 0.06 0.11 0.70 -0.75 4.36 4.47 2ronA12 GLN 3 HB2 0.08 0.14 0.04 -0.04 2.15 2.38 2ronA12 GLN 3 HB3 0.09 -0.09 0.08 -0.04 2.02 2.06 2ronA12 GLN 3 HG2 0.07 0.21 -0.00 -0.04 2.40 2.63 2ronA12 GLN 3 HG3 0.07 -0.01 0.02 -0.04 2.39 2.43 2ronA12 GLN 3 HE21 0.07 0.00 0.01 -0.04 6.97 7.01 2ronA12 GLN 3 HE22 0.06 0.01 0.01 -0.04 7.69 7.72 2ronA12 LEU 4 H 0.08 0.25 0.15 -0.55 8.37 8.30 2ronA12 LEU 4 HA 0.08 0.01 0.70 -0.75 4.35 4.39 2ronA12 LEU 4 HB2 0.02 0.06 -0.01 -0.04 1.64 1.67 2ronA12 LEU 4 HB3 0.04 0.10 -0.26 -0.04 1.64 1.47 2ronA12 LEU 4 HG 0.01 0.05 -0.26 -0.04 1.64 1.40 2ronA12 LEU 4 HD13 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2ronA12 LEU 4 HD23 0.02 0.01 -0.03 -0.04 0.89 0.86 2ronA12 PHE 5 H 0.18 0.49 0.29 -0.55 8.34 8.74 2ronA12 PHE 5 HA 0.03 0.14 0.89 -0.75 4.62 4.92 2ronA12 PHE 5 HB2 0.03 -0.00 0.08 -0.04 3.15 3.22 2ronA12 PHE 5 HB3 0.01 -0.00 0.17 -0.04 3.06 3.20 2ronA12 PHE 5 HD2 0.02 -0.07 -0.05 -0.04 7.28 7.15 2ronA12 PHE 5 HE2 0.03 -0.02 -0.05 -0.04 7.38 7.30 2ronA12 PHE 5 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.28 2ronA12 LYS 6 H -0.74 0.24 0.26 -0.55 8.42 7.63 2ronA12 LYS 6 HA -0.28 0.20 0.99 -0.75 4.32 4.48 2ronA12 LYS 6 HB2 -0.17 0.02 -0.03 -0.04 1.87 1.64 2ronA12 LYS 6 HB3 -0.13 -0.02 0.03 -0.04 1.79 1.62 2ronA12 LYS 6 HG2 -0.08 -0.08 -0.17 -0.04 1.46 1.08 2ronA12 LYS 6 HG3 -0.10 0.07 -0.86 -0.04 1.46 0.53 2ronA12 LYS 6 HD2 -0.07 0.15 -0.09 -0.04 1.69 1.64 2ronA12 LYS 6 HD3 -0.09 0.02 -0.02 -0.04 1.68 1.56 2ronA12 LYS 6 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.88 2ronA12 LYS 6 HE3 -0.03 -0.11 -0.13 -0.04 2.99 2.69 2ronA12 SER 7 H -0.15 0.33 0.12 -0.55 8.46 8.22 2ronA12 SER 7 HA -0.10 0.05 0.56 -0.75 4.49 4.25 2ronA12 SER 7 HB2 -0.22 0.10 -0.10 -0.04 3.95 3.69 2ronA12 SER 7 HB3 -0.02 -0.01 0.11 -0.04 3.93 3.97 2ronA12 PHE 8 H 0.22 0.13 0.11 -0.55 8.34 8.24 2ronA12 PHE 8 HA -0.11 0.13 0.84 -0.75 4.62 4.73 2ronA12 PHE 8 HB2 -0.13 -0.06 0.06 -0.04 3.15 2.99 2ronA12 PHE 8 HB3 -0.17 -0.00 0.01 -0.04 3.06 2.85 2ronA12 PHE 8 HD2 -0.30 -0.08 -0.02 -0.04 7.28 6.83 2ronA12 PHE 8 HE2 -1.42 0.07 -0.09 -0.04 7.38 5.90 2ronA12 PHE 8 HZ -0.41 0.07 -0.10 -0.04 7.32 6.84 2ronA12 ASP 9 H -0.14 0.05 0.02 -0.55 8.40 7.79 2ronA12 ASP 9 HA -0.69 0.10 0.63 -0.75 4.63 3.91 2ronA12 ASP 9 HB2 -0.15 0.10 -0.04 -0.04 2.71 2.58 2ronA12 ASP 9 HB3 -0.18 0.04 0.01 -0.04 2.70 2.54 2ronA12 ALA 10 H -0.47 0.19 0.06 -0.55 8.40 7.63 2ronA12 ALA 10 HA -0.05 0.06 0.28 -0.75 4.34 3.88 2ronA12 ALA 10 HB3 -0.06 0.03 -0.02 -0.04 1.41 1.31 2ronA12 SER 11 H 0.12 -0.11 -0.45 -0.55 8.46 7.46 2ronA12 SER 11 HA 0.18 -0.13 0.17 -0.75 4.49 3.96 2ronA12 SER 11 HB2 0.04 0.06 0.07 -0.04 3.95 4.08 2ronA12 SER 11 HB3 0.11 -0.05 -0.08 -0.04 3.93 3.88 2ronA12 GLU 12 H 0.02 -0.03 -0.16 -0.55 8.60 7.88 2ronA12 GLU 12 HA 0.00 0.21 0.59 -0.75 4.29 4.34 2ronA12 GLU 12 HB2 -0.02 0.21 0.15 -0.04 2.09 2.39 2ronA12 GLU 12 HB3 -0.01 -0.29 0.25 -0.04 1.99 1.90 2ronA12 GLU 12 HG2 -0.02 0.13 -0.01 -0.04 2.34 2.39 2ronA12 GLU 12 HG3 -0.01 -0.04 -0.07 -0.04 2.34 2.17 2ronA12 LYS 13 H 0.01 -0.14 0.14 -0.55 8.42 7.87 2ronA12 LYS 13 HA 0.02 0.21 0.68 -0.75 4.32 4.47 2ronA12 LYS 13 HB2 -0.00 0.02 -0.24 -0.04 1.87 1.61 2ronA12 LYS 13 HB3 -0.01 -0.03 -0.04 -0.04 1.79 1.66 2ronA12 LYS 13 HG2 -0.01 0.07 -0.19 -0.04 1.46 1.28 2ronA12 LYS 13 HG3 0.00 0.05 0.05 -0.04 1.46 1.52 2ronA12 LYS 13 HD2 -0.01 -0.03 -0.12 -0.04 1.69 1.49 2ronA12 LYS 13 HD3 0.00 -0.02 -0.11 -0.04 1.68 1.51 2ronA12 LYS 13 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2ronA12 LYS 13 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89 2ronA12 THR 14 H 0.05 0.37 -0.02 -0.55 8.28 8.13 2ronA12 THR 14 HA 0.05 0.05 0.59 -0.75 4.39 4.33 2ronA12 THR 14 HB 0.26 0.18 0.17 -0.04 4.32 4.88 2ronA12 THR 14 HG23 0.14 -0.02 -0.14 -0.04 1.22 1.16 2ronA12 GLN 15 H 0.03 0.20 0.10 -0.55 8.47 8.26 2ronA12 GLN 15 HA -0.16 0.16 0.92 -0.75 4.36 4.53 2ronA12 GLN 15 HB2 -0.05 -0.11 0.22 -0.04 2.15 2.17 2ronA12 GLN 15 HB3 -0.07 -0.02 0.01 -0.04 2.02 1.89 2ronA12 GLN 15 HG2 -0.06 0.12 -0.70 -0.04 2.40 1.72 2ronA12 GLN 15 HG3 -0.04 0.35 -0.28 -0.04 2.39 2.37 2ronA12 GLN 15 HE21 -0.07 0.00 -0.24 -0.04 6.97 6.62 2ronA12 GLN 15 HE22 -0.20 -0.01 -0.19 -0.04 7.69 7.26 2ronA12 LEU 16 H -0.24 0.64 0.21 -0.55 8.37 8.43 2ronA12 LEU 16 HA -0.01 0.26 0.97 -0.75 4.35 4.82 2ronA12 LEU 16 HB2 0.26 -0.04 -0.02 -0.04 1.64 1.80 2ronA12 LEU 16 HB3 0.02 -0.01 0.21 -0.04 1.64 1.81 2ronA12 LEU 16 HG 0.01 0.03 -0.06 -0.04 1.64 1.57 2ronA12 LEU 16 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.84 2ronA12 LEU 16 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.68 2ronA12 ILE 17 H -0.05 0.59 0.27 -0.55 8.25 8.52 2ronA12 ILE 17 HA -0.01 0.09 0.94 -0.75 4.18 4.44 2ronA12 ILE 17 HB 0.02 -0.03 0.14 -0.04 1.89 1.98 2ronA12 ILE 17 HG12 -0.05 0.19 0.05 -0.04 1.49 1.64 2ronA12 ILE 17 HG13 -0.08 -0.13 -0.18 -0.04 1.21 0.77 2ronA12 ILE 17 HG23 0.09 0.01 -0.18 -0.04 0.93 0.81 2ronA12 ILE 17 HD13 -0.03 0.01 -0.07 -0.04 0.88 0.75 2ronA12 CYS 18 H -0.08 0.34 0.09 -0.55 8.50 8.30 2ronA12 CYS 18 HA -0.48 0.06 0.77 -0.75 4.58 4.17 2ronA12 CYS 18 HB2 -0.35 0.05 0.10 -0.04 2.97 2.72 2ronA12 CYS 18 HB3 -0.00 0.01 0.07 -0.04 2.97 3.00 2ronA12 PHE 19 H -0.50 0.12 0.02 -0.55 8.34 7.43 2ronA12 PHE 19 HA 0.06 0.03 0.27 -0.75 4.62 4.23 2ronA12 PHE 19 HB2 0.17 0.07 0.14 -0.04 3.15 3.49 2ronA12 PHE 19 HB3 0.10 -0.02 0.10 -0.04 3.06 3.20 2ronA12 PHE 19 HD2 0.18 0.02 -0.12 -0.04 7.28 7.32 2ronA12 PHE 19 HE2 0.09 -0.03 -0.03 -0.04 7.38 7.38 2ronA12 PHE 19 HZ 0.07 -0.06 0.14 -0.04 7.32 7.44 2ronA12 PRO 20 HA 0.06 0.11 0.36 -0.51 4.44 4.47 2ronA12 PRO 20 HB2 -0.27 0.07 0.01 -0.04 2.28 2.05 2ronA12 PRO 20 HB3 -0.16 0.04 0.01 -0.04 2.02 1.87 2ronA12 PRO 20 HG2 -0.08 0.04 0.02 -0.04 2.03 1.97 2ronA12 PRO 20 HG3 -0.07 0.03 -0.01 -0.04 2.03 1.94 2ronA12 PRO 20 HD2 0.01 0.07 0.04 -0.04 3.68 3.75 2ronA12 PRO 20 HD3 -0.05 -0.07 -0.15 -0.04 3.65 3.34 2ronA12 PHE 21 H 0.40 0.26 0.27 -0.55 8.34 8.72 2ronA12 PHE 21 HA 0.04 -0.02 0.29 -0.75 4.62 4.18 2ronA12 PHE 21 HB2 0.08 -0.05 0.04 -0.04 3.15 3.18 2ronA12 PHE 21 HB3 0.12 0.09 0.15 -0.04 3.06 3.37 2ronA12 PHE 21 HD2 0.15 0.00 -0.10 -0.04 7.28 7.30 2ronA12 PHE 21 HE2 0.28 -0.04 -0.02 -0.04 7.38 7.56 2ronA12 PHE 21 HZ 0.34 0.00 -0.02 -0.04 7.32 7.60 2ronA12 ALA 22 H 0.05 0.09 0.13 -0.55 8.40 8.12 2ronA12 ALA 22 HA -0.29 0.10 0.30 -0.75 4.34 3.69 2ronA12 ALA 22 HB3 -0.03 0.00 0.08 -0.04 1.41 1.42 2ronA12 GLY 23 H 0.19 0.06 -0.05 -0.55 8.43 8.08 2ronA12 GLY 23 HA2 0.36 0.05 0.30 -0.51 4.01 4.21 2ronA12 GLY 23 HA3 0.50 -0.01 0.33 -0.51 4.01 4.32 2ronA12 GLY 24 H 0.13 -0.01 0.30 -0.55 8.43 8.31 2ronA12 GLY 24 HA2 0.12 0.26 0.99 -0.51 4.01 4.87 2ronA12 GLY 24 HA3 0.31 0.11 0.32 -0.51 4.01 4.25 2ronA12 TYR 25 H -0.45 0.00 0.24 -0.55 8.29 7.54 2ronA12 TYR 25 HA -0.07 0.21 0.48 -0.75 4.56 4.43 2ronA12 TYR 25 HB2 -0.34 0.08 0.05 -0.04 3.06 2.81 2ronA12 TYR 25 HB3 -1.93 -0.03 0.13 -0.04 2.98 1.11 2ronA12 TYR 25 HD2 -0.60 -0.06 -0.10 -0.04 7.15 6.35 2ronA12 TYR 25 HE2 -1.75 -0.00 -0.11 -0.04 6.85 4.95 2ronA12 SER 26 H -1.03 0.28 -0.11 -0.55 8.46 7.05 2ronA12 SER 26 HA -0.46 0.10 0.53 -0.75 4.49 3.90 2ronA12 SER 26 HB2 -1.35 0.19 0.11 -0.04 3.95 2.86 2ronA12 SER 26 HB3 -0.49 -0.08 -0.03 -0.04 3.93 3.29 2ronA12 ALA 27 H -0.23 0.10 -0.49 -0.55 8.40 7.24 2ronA12 ALA 27 HA -0.11 0.08 0.50 -0.75 4.34 4.06 2ronA12 ALA 27 HB3 -0.03 0.05 0.03 -0.04 1.41 1.41 2ronA12 SER 28 H -0.02 0.42 -0.04 -0.55 8.46 8.27 2ronA12 SER 28 HA -0.02 0.13 0.60 -0.75 4.49 4.45 2ronA12 SER 28 HB2 0.17 -0.02 0.01 -0.04 3.95 4.07 2ronA12 SER 28 HB3 0.13 0.07 0.12 -0.04 3.93 4.22 2ronA12 PHE 29 H -0.01 0.25 -0.24 -0.55 8.34 7.79 2ronA12 PHE 29 HA -0.29 0.08 0.50 -0.75 4.62 4.16 2ronA12 PHE 29 HB2 -0.21 0.03 0.09 -0.04 3.15 3.02 2ronA12 PHE 29 HB3 -0.10 0.08 0.13 -0.04 3.06 3.12 2ronA12 PHE 29 HD2 0.04 0.01 -0.04 -0.04 7.28 7.25 2ronA12 PHE 29 HE2 0.15 0.00 -0.13 -0.04 7.38 7.36 2ronA12 PHE 29 HZ 0.02 -0.00 -0.13 -0.04 7.32 7.16 2ronA12 ARG 30 H -0.14 0.18 -0.59 -0.55 8.46 7.36 2ronA12 ARG 30 HA -0.35 -0.03 0.33 -0.75 4.34 3.53 2ronA12 ARG 30 HB2 -0.15 0.04 0.15 -0.04 1.90 1.89 2ronA12 ARG 30 HB3 -0.16 0.17 0.13 -0.04 1.80 1.90 2ronA12 ARG 30 HG2 -0.12 -0.04 -0.03 -0.04 1.67 1.44 2ronA12 ARG 30 HG3 -0.19 0.03 -0.31 -0.04 1.67 1.15 2ronA12 ARG 30 HD2 -0.15 -0.02 -0.12 -0.04 3.22 2.89 2ronA12 ARG 30 HD3 -0.35 -0.06 -0.04 -0.04 3.22 2.74 2ronA12 PRO 31 HA -0.20 0.04 0.37 -0.51 4.44 4.14 2ronA12 PRO 31 HB2 -0.12 0.04 -0.06 -0.04 2.28 2.10 2ronA12 PRO 31 HB3 -0.12 -0.01 0.06 -0.04 2.02 1.90 2ronA12 PRO 31 HG2 -0.10 0.22 0.00 -0.04 2.03 2.11 2ronA12 PRO 31 HG3 -0.09 0.04 0.07 -0.04 2.03 2.01 2ronA12 PRO 31 HD2 -0.15 -0.10 -0.72 -0.04 3.68 2.67 2ronA12 PRO 31 HD3 -0.14 0.18 0.08 -0.04 3.65 3.72 2ronA12 LEU 32 H -0.19 0.22 -0.65 -0.55 8.37 7.20 2ronA12 LEU 32 HA 0.02 0.08 0.41 -0.75 4.35 4.11 2ronA12 LEU 32 HB2 0.05 0.12 0.20 -0.04 1.64 1.96 2ronA12 LEU 32 HB3 0.29 -0.01 0.03 -0.04 1.64 1.90 2ronA12 LEU 32 HG 0.10 -0.03 -0.07 -0.04 1.64 1.61 2ronA12 LEU 32 HD13 0.14 -0.01 -0.03 -0.04 0.93 1.00 2ronA12 LEU 32 HD23 0.04 0.04 0.00 -0.04 0.89 0.93 2ronA12 HIS 33 H -0.46 0.60 -0.03 -0.55 8.41 7.98 2ronA12 HIS 33 HA -0.01 0.06 0.57 -0.75 4.63 4.49 2ronA12 HIS 33 HB2 -0.15 -0.06 -0.01 -0.04 3.26 3.00 2ronA12 HIS 33 HB3 -0.45 -0.01 0.01 -0.04 3.20 2.71 2ronA12 HIS 33 HD2 -1.84 0.02 -0.17 -0.04 6.97 4.94 2ronA12 HIS 33 HE1 -0.17 -0.08 -0.07 -0.04 7.75 7.39 2ronA12 ALA 34 H -0.71 0.36 -0.22 -0.55 8.40 7.28 2ronA12 ALA 34 HA -0.07 0.08 0.46 -0.75 4.34 4.05 2ronA12 ALA 34 HB3 -0.24 -0.05 0.08 -0.04 1.41 1.16 2ronA12 PHE 35 H 0.03 0.25 -0.49 -0.55 8.34 7.58 2ronA12 PHE 35 HA -0.05 0.08 0.63 -0.75 4.62 4.53 2ronA12 PHE 35 HB2 -0.07 0.03 0.09 -0.04 3.15 3.15 2ronA12 PHE 35 HB3 -0.04 0.08 0.05 -0.04 3.06 3.11 2ronA12 PHE 35 HD2 -0.02 0.02 -0.02 -0.04 7.28 7.22 2ronA12 PHE 35 HE2 -0.01 -0.04 -0.00 -0.04 7.38 7.29 2ronA12 PHE 35 HZ -0.01 -0.05 0.00 -0.04 7.32 7.22 2ronA12 LEU 36 H 0.05 0.12 -0.24 -0.55 8.37 7.76 2ronA12 LEU 36 HA -0.10 0.05 0.56 -0.75 4.35 4.12 2ronA12 LEU 36 HB2 0.07 0.16 0.16 -0.04 1.64 2.00 2ronA12 LEU 36 HB3 0.06 -0.06 0.13 -0.04 1.64 1.72 2ronA12 LEU 36 HG 0.01 -0.02 -0.07 -0.04 1.64 1.52 2ronA12 LEU 36 HD13 0.03 0.00 -0.00 -0.04 0.93 0.92 2ronA12 LEU 36 HD23 0.08 -0.03 -0.07 -0.04 0.89 0.83 2ronA12 GLN 37 H 0.02 0.64 0.07 -0.55 8.47 8.66 2ronA12 GLN 37 HA -0.03 0.17 0.72 -0.75 4.36 4.46 2ronA12 GLN 37 HB2 -0.00 -0.10 0.07 -0.04 2.15 2.08 2ronA12 GLN 37 HB3 0.00 0.03 -0.09 -0.04 2.02 1.92 2ronA12 GLN 37 HG2 0.06 0.22 -0.05 -0.04 2.40 2.59 2ronA12 GLN 37 HG3 0.02 -0.08 -0.11 -0.04 2.39 2.17 2ronA12 GLN 37 HE21 0.10 -0.03 -0.05 -0.04 6.97 6.95 2ronA12 GLN 37 HE22 0.12 -0.01 -0.06 -0.04 7.69 7.70 2ronA12 GLY 38 H -0.01 0.24 0.12 -0.55 8.43 8.23 2ronA12 GLY 38 HA2 0.02 0.06 0.40 -0.51 4.01 3.98 2ronA12 GLY 38 HA3 -0.01 0.12 0.30 -0.51 4.01 3.91 2ronA12 GLU 39 H -0.01 0.16 0.12 -0.55 8.60 8.33 2ronA12 GLU 39 HA -0.02 0.03 0.33 -0.75 4.29 3.88 2ronA12 GLU 39 HB2 -0.03 -0.01 0.17 -0.04 2.09 2.18 2ronA12 GLU 39 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.92 2ronA12 GLU 39 HG2 -0.02 -0.07 -0.53 -0.04 2.34 1.68 2ronA12 GLU 39 HG3 -0.03 0.17 0.01 -0.04 2.34 2.44 2ronA12 CYS 40 H -0.02 -0.05 -0.48 -0.55 8.50 7.41 2ronA12 CYS 40 HA -0.02 0.12 0.72 -0.75 4.58 4.65 2ronA12 CYS 40 HB2 -0.03 -0.01 -0.13 -0.04 2.97 2.77 2ronA12 CYS 40 HB3 -0.02 0.01 0.16 -0.04 2.97 3.09 2ronA12 GLU 41 H 0.00 -0.07 0.24 -0.55 8.60 8.22 2ronA12 GLU 41 HA 0.01 0.25 0.76 -0.75 4.29 4.55 2ronA12 GLU 41 HB2 0.11 -0.28 0.12 -0.04 2.09 2.00 2ronA12 GLU 41 HB3 0.04 0.10 -0.13 -0.04 1.99 1.97 2ronA12 GLU 41 HG2 0.02 -0.04 -0.35 -0.04 2.34 1.94 2ronA12 GLU 41 HG3 0.07 0.00 -0.29 -0.04 2.34 2.08 2ronA12 MET 42 H -0.01 0.54 0.34 -0.55 8.47 8.79 2ronA12 MET 42 HA -0.02 0.21 1.00 -0.75 4.52 4.97 2ronA12 MET 42 HB2 0.02 0.04 0.07 -0.04 2.15 2.24 2ronA12 MET 42 HB3 0.02 -0.05 -0.00 -0.04 2.03 1.95 2ronA12 MET 42 HG2 -0.04 0.01 -0.10 -0.04 2.63 2.46 2ronA12 MET 42 HG3 -0.02 0.06 -0.39 -0.04 2.56 2.16 2ronA12 MET 42 HE3 -0.01 0.03 -0.06 -0.04 2.10 2.01 2ronA12 LEU 43 H -0.01 0.37 0.29 -0.55 8.37 8.47 2ronA12 LEU 43 HA 0.01 0.08 0.56 -0.75 4.35 4.24 2ronA12 LEU 43 HB2 -0.07 0.15 0.28 -0.04 1.64 1.96 2ronA12 LEU 43 HB3 -0.05 -0.07 -0.35 -0.04 1.64 1.13 2ronA12 LEU 43 HG -0.01 0.15 0.11 -0.04 1.64 1.85 2ronA12 LEU 43 HD13 -0.02 -0.02 -0.31 -0.04 0.93 0.54 2ronA12 LEU 43 HD23 0.00 -0.05 -0.23 -0.04 0.89 0.57 2ronA12 ALA 44 H 0.07 0.47 0.28 -0.55 8.40 8.68 2ronA12 ALA 44 HA -0.10 0.42 1.03 -0.75 4.34 4.94 2ronA12 ALA 44 HB3 -0.14 -0.05 -0.06 -0.04 1.41 1.12 2ronA12 ALA 45 H -0.14 0.46 0.29 -0.55 8.40 8.46 2ronA12 ALA 45 HA 0.00 -0.04 0.65 -0.75 4.34 4.21 2ronA12 ALA 45 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 2ronA12 GLU 46 H 0.08 0.39 0.45 -0.55 8.60 8.98 2ronA12 GLU 46 HA 0.38 0.16 0.87 -0.75 4.29 4.95 2ronA12 GLU 46 HB2 0.13 -0.15 -0.29 -0.04 2.09 1.73 2ronA12 GLU 46 HB3 0.15 0.13 0.00 -0.04 1.99 2.23 2ronA12 GLU 46 HG2 0.17 0.03 -0.19 -0.04 2.34 2.31 2ronA12 GLU 46 HG3 0.14 -0.07 -0.05 -0.04 2.34 2.32 2ronA12 PRO 47 HA 0.11 0.04 0.47 -0.51 4.44 4.55 2ronA12 PRO 47 HB2 0.04 0.16 0.03 -0.04 2.28 2.47 2ronA12 PRO 47 HB3 0.06 -0.02 0.12 -0.04 2.02 2.13 2ronA12 PRO 47 HG2 0.06 0.06 0.08 -0.04 2.03 2.18 2ronA12 PRO 47 HG3 0.02 0.02 0.08 -0.04 2.03 2.11 2ronA12 PRO 47 HD2 0.21 0.06 0.22 -0.04 3.68 4.12 2ronA12 PRO 47 HD3 0.36 0.14 0.20 -0.04 3.65 4.31 2ronA12 PRO 48 HA 0.06 0.23 -0.02 -0.51 4.44 4.21 2ronA12 PRO 48 HB2 0.05 -0.07 -0.07 -0.04 2.28 2.15 2ronA12 PRO 48 HB3 0.05 -0.03 0.02 -0.04 2.02 2.02 2ronA12 PRO 48 HG2 0.03 0.08 -0.07 -0.04 2.03 2.03 2ronA12 PRO 48 HG3 0.04 0.03 0.05 -0.04 2.03 2.11 2ronA12 PRO 48 HD2 0.05 0.11 0.20 -0.04 3.68 3.99 2ronA12 PRO 48 HD3 0.07 0.12 0.22 -0.04 3.65 4.02 2ronA12 GLY 49 H 0.08 -0.00 0.14 -0.55 8.43 8.09 2ronA12 GLY 49 HA2 -0.03 0.27 0.92 -0.51 4.01 4.67 2ronA12 GLY 49 HA3 0.04 0.04 0.31 -0.51 4.01 3.89 2ronA12 HIS 50 H 0.14 -0.12 0.24 -0.55 8.41 8.12 2ronA12 HIS 50 HA 0.01 0.31 0.94 -0.75 4.63 5.14 2ronA12 HIS 50 HB2 0.01 -0.10 0.15 -0.04 3.26 3.29 2ronA12 HIS 50 HB3 0.01 0.02 0.03 -0.04 3.20 3.22 2ronA12 HIS 50 HD2 0.01 0.01 0.01 -0.04 6.97 6.96 2ronA12 HIS 50 HE1 0.01 0.02 -0.05 -0.04 7.75 7.69 2ronA12 GLY 51 H 0.11 0.11 0.23 -0.55 8.43 8.34 2ronA12 GLY 51 HA2 0.05 0.07 0.36 -0.51 4.01 3.98 2ronA12 GLY 51 HA3 0.05 0.14 0.45 -0.51 4.01 4.14 2ronA12 THR 52 H 0.10 -0.11 -0.32 -0.55 8.28 7.40 2ronA12 THR 52 HA 0.03 0.25 0.82 -0.75 4.39 4.73 2ronA12 THR 52 HB 0.05 0.09 -0.14 -0.04 4.32 4.28 2ronA12 THR 52 HG23 0.05 -0.01 -0.13 -0.04 1.22 1.09 2ronA12 ASN 53 H 0.04 -0.12 0.06 -0.55 8.53 7.97 2ronA12 ASN 53 HA -0.01 0.21 0.73 -0.75 4.76 4.93 2ronA12 ASN 53 HB2 0.02 -0.10 0.24 -0.04 2.88 3.00 2ronA12 ASN 53 HB3 -0.01 0.07 0.02 -0.04 2.79 2.83 2ronA12 ASN 53 HD21 -0.16 0.02 -0.04 -0.04 7.03 6.81 2ronA12 ASN 53 HD22 -0.05 0.10 -0.02 -0.04 7.74 7.72 2ronA12 GLN 54 H 0.03 0.15 0.18 -0.55 8.47 8.28 2ronA12 GLN 54 HA 0.02 0.13 0.33 -0.75 4.36 4.08 2ronA12 GLN 54 HB2 0.01 -0.02 0.07 -0.04 2.15 2.18 2ronA12 GLN 54 HB3 0.01 0.24 0.02 -0.04 2.02 2.25 2ronA12 GLN 54 HG2 0.01 -0.02 -0.36 -0.04 2.40 1.98 2ronA12 GLN 54 HG3 0.02 -0.07 -0.26 -0.04 2.39 2.04 2ronA12 GLN 54 HE21 0.00 -0.01 -0.12 -0.04 6.97 6.80 2ronA12 GLN 54 HE22 0.00 0.02 -0.09 -0.04 7.69 7.59 2ronA12 THR 55 H 0.02 0.29 0.11 -0.55 8.28 8.15 2ronA12 THR 55 HA 0.03 0.13 0.97 -0.75 4.39 4.77 2ronA12 THR 55 HB 0.02 0.04 0.00 -0.04 4.32 4.35 2ronA12 THR 55 HG23 0.03 -0.04 0.08 -0.04 1.22 1.25 2ronA12 SER 56 H 0.03 0.31 0.16 -0.55 8.46 8.41 2ronA12 SER 56 HA 0.01 0.12 0.31 -0.75 4.49 4.18 2ronA12 SER 56 HB2 0.01 -0.13 -0.02 -0.04 3.95 3.77 2ronA12 SER 56 HB3 0.02 0.25 0.07 -0.04 3.93 4.23 2ronA12 ALA 57 H 0.01 0.02 -0.29 -0.55 8.40 7.60 2ronA12 ALA 57 HA 0.01 -0.01 0.18 -0.75 4.34 3.76 2ronA12 ALA 57 HB3 -0.00 0.07 -0.07 -0.04 1.41 1.37 2ronA12 ILE 58 H -0.00 -0.05 -0.34 -0.55 8.25 7.32 2ronA12 ILE 58 HA -0.02 -0.07 0.21 -0.75 4.18 3.55 2ronA12 ILE 58 HB -0.03 0.24 0.00 -0.04 1.89 2.06 2ronA12 ILE 58 HG12 0.00 -0.13 -0.34 -0.04 1.49 0.98 2ronA12 ILE 58 HG13 -0.01 0.17 -0.07 -0.04 1.21 1.25 2ronA12 ILE 58 HG23 -0.05 -0.00 -0.04 -0.04 0.93 0.80 2ronA12 ILE 58 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.78 2ronA12 GLU 59 H -0.03 0.08 -0.23 -0.55 8.60 7.88 2ronA12 GLU 59 HA -0.06 0.26 0.83 -0.75 4.29 4.56 2ronA12 GLU 59 HB2 -0.03 0.18 0.01 -0.04 2.09 2.21 2ronA12 GLU 59 HB3 -0.04 -0.11 0.13 -0.04 1.99 1.92 2ronA12 GLU 59 HG2 -0.04 0.01 -0.02 -0.04 2.34 2.25 2ronA12 GLU 59 HG3 -0.03 0.18 -0.27 -0.04 2.34 2.18 2ronA12 ASP 60 H -0.05 0.10 -0.20 -0.55 8.40 7.71 2ronA12 ASP 60 HA -0.05 0.09 0.31 -0.75 4.63 4.22 2ronA12 ASP 60 HB2 -0.07 0.05 -0.14 -0.04 2.71 2.51 2ronA12 ASP 60 HB3 -0.04 0.04 -0.05 -0.04 2.70 2.61 2ronA12 LEU 61 H -0.11 0.12 -0.31 -0.55 8.37 7.52 2ronA12 LEU 61 HA -0.16 0.04 0.30 -0.75 4.35 3.77 2ronA12 LEU 61 HB2 -0.15 -0.04 0.05 -0.04 1.64 1.46 2ronA12 LEU 61 HB3 -0.16 0.08 -0.02 -0.04 1.64 1.50 2ronA12 LEU 61 HG -0.17 -0.07 -0.05 -0.04 1.64 1.31 2ronA12 LEU 61 HD13 -0.35 0.06 -0.05 -0.04 0.93 0.54 2ronA12 LEU 61 HD23 -0.10 -0.02 -0.11 -0.04 0.89 0.63 2ronA12 GLU 62 H -0.10 0.12 -0.14 -0.55 8.60 7.92 2ronA12 GLU 62 HA -0.09 0.10 0.27 -0.75 4.29 3.82 2ronA12 GLU 62 HB2 -0.07 0.05 0.07 -0.04 2.09 2.10 2ronA12 GLU 62 HB3 -0.06 -0.01 0.07 -0.04 1.99 1.95 2ronA12 GLU 62 HG2 -0.04 0.02 -0.04 -0.04 2.34 2.23 2ronA12 GLU 62 HG3 -0.04 -0.00 -0.25 -0.04 2.34 2.00 2ronA12 GLU 63 H -0.07 0.57 -0.26 -0.55 8.60 8.30 2ronA12 GLU 63 HA -0.03 0.03 0.34 -0.75 4.29 3.87 2ronA12 GLU 63 HB2 -0.03 0.01 0.04 -0.04 2.09 2.06 2ronA12 GLU 63 HB3 -0.05 -0.02 0.14 -0.04 1.99 2.02 2ronA12 GLU 63 HG2 -0.01 -0.01 -0.15 -0.04 2.34 2.12 2ronA12 GLU 63 HG3 -0.02 -0.02 -0.08 -0.04 2.34 2.18 2ronA12 LEU 64 H -0.08 0.63 0.03 -0.55 8.37 8.40 2ronA12 LEU 64 HA 0.07 -0.01 0.37 -0.75 4.35 4.03 2ronA12 LEU 64 HB2 -0.29 0.08 0.16 -0.04 1.64 1.55 2ronA12 LEU 64 HB3 -0.32 -0.07 -0.01 -0.04 1.64 1.19 2ronA12 LEU 64 HG -0.07 0.00 0.13 -0.04 1.64 1.67 2ronA12 LEU 64 HD13 -0.14 -0.07 -0.13 -0.04 0.93 0.55 2ronA12 LEU 64 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 2ronA12 THR 65 H -0.21 0.72 -0.04 -0.55 8.28 8.19 2ronA12 THR 65 HA -0.25 -0.07 0.30 -0.75 4.39 3.62 2ronA12 THR 65 HB -0.11 0.03 -0.03 -0.04 4.32 4.17 2ronA12 THR 65 HG23 -0.25 -0.06 -0.04 -0.04 1.22 0.83 2ronA12 ASP 66 H -0.05 0.38 -0.76 -0.55 8.40 7.42 2ronA12 ASP 66 HA -0.02 0.11 0.50 -0.75 4.63 4.47 2ronA12 ASP 66 HB2 -0.03 0.08 0.08 -0.04 2.71 2.79 2ronA12 ASP 66 HB3 -0.02 0.08 0.23 -0.04 2.70 2.94 2ronA12 LEU 67 H 0.00 0.78 0.22 -0.55 8.37 8.83 2ronA12 LEU 67 HA -0.04 0.02 0.43 -0.75 4.35 4.00 2ronA12 LEU 67 HB2 0.02 0.03 0.11 -0.04 1.64 1.76 2ronA12 LEU 67 HB3 -0.10 -0.06 0.11 -0.04 1.64 1.55 2ronA12 LEU 67 HG -0.02 0.08 0.04 -0.04 1.64 1.71 2ronA12 LEU 67 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 2ronA12 LEU 67 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2ronA12 TYR 68 H 0.12 0.29 -0.69 -0.55 8.29 7.45 2ronA12 TYR 68 HA 0.05 0.13 0.88 -0.75 4.56 4.87 2ronA12 TYR 68 HB2 -0.07 0.16 -0.01 -0.04 3.06 3.10 2ronA12 TYR 68 HB3 0.18 -0.04 -0.09 -0.04 2.98 2.99 2ronA12 TYR 68 HD2 0.08 0.08 -0.03 -0.04 7.15 7.24 2ronA12 TYR 68 HE2 0.08 -0.03 -0.02 -0.04 6.85 6.84 2ronA12 LYS 69 H 0.09 0.45 -0.06 -0.55 8.42 8.36 2ronA12 LYS 69 HA 0.07 -0.02 0.73 -0.75 4.32 4.35 2ronA12 LYS 69 HB2 0.01 0.16 0.21 -0.04 1.87 2.21 2ronA12 LYS 69 HB3 0.03 0.14 0.23 -0.04 1.79 2.15 2ronA12 LYS 69 HG2 0.11 -0.15 -0.11 -0.04 1.46 1.28 2ronA12 LYS 69 HG3 -0.00 0.03 0.14 -0.04 1.46 1.59 2ronA12 LYS 69 HD2 -0.00 0.07 -0.06 -0.04 1.69 1.66 2ronA12 LYS 69 HD3 0.04 -0.04 -0.05 -0.04 1.68 1.60 2ronA12 LYS 69 HE2 -0.02 -0.08 -0.08 -0.04 2.99 2.77 2ronA12 LYS 69 HE3 0.03 0.12 -0.10 -0.04 2.99 3.00 2ronA12 GLN 70 H 0.02 0.07 -0.76 -0.55 8.47 7.25 2ronA12 GLN 70 HA -0.00 0.02 0.37 -0.75 4.36 3.99 2ronA12 GLN 70 HB2 -0.01 0.13 0.06 -0.04 2.15 2.29 2ronA12 GLN 70 HB3 -0.01 -0.12 -0.05 -0.04 2.02 1.80 2ronA12 GLN 70 HG2 -0.02 -0.10 -0.04 -0.04 2.40 2.21 2ronA12 GLN 70 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.35 2ronA12 GLN 70 HE21 -0.01 -0.02 -0.01 -0.04 6.97 6.89 2ronA12 GLN 70 HE22 -0.02 -0.07 -0.08 -0.04 7.69 7.47 2ronA12 GLU 71 H 0.01 0.03 -0.38 -0.55 8.60 7.72 2ronA12 GLU 71 HA 0.00 0.12 0.64 -0.75 4.29 4.29 2ronA12 GLU 71 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 2ronA12 GLU 71 HB3 0.01 -0.09 0.13 -0.04 1.99 2.00 2ronA12 GLU 71 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.24 2ronA12 GLU 71 HG3 0.01 0.03 -0.25 -0.04 2.34 2.08 2ronA12 LEU 72 H 0.02 -0.01 0.02 -0.55 8.37 7.86 2ronA12 LEU 72 HA 0.01 -0.02 0.44 -0.75 4.35 4.03 2ronA12 LEU 72 HB2 0.03 -0.00 0.11 -0.04 1.64 1.74 2ronA12 LEU 72 HB3 0.02 0.04 -0.05 -0.04 1.64 1.61 2ronA12 LEU 72 HG 0.02 -0.06 0.07 -0.04 1.64 1.63 2ronA12 LEU 72 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 2ronA12 LEU 72 HD23 0.01 0.00 -0.01 -0.04 0.89 0.86 2ronA12 ASN 73 H 0.01 0.05 0.19 -0.55 8.53 8.23 2ronA12 ASN 73 HA 0.00 0.22 0.70 -0.75 4.76 4.93 2ronA12 ASN 73 HB2 0.00 -0.09 0.22 -0.04 2.88 2.97 2ronA12 ASN 73 HB3 -0.00 -0.01 0.03 -0.04 2.79 2.77 2ronA12 ASN 73 HD21 -0.00 -0.08 0.05 -0.04 7.03 6.96 2ronA12 ASN 73 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 2ronA12 LEU 74 H -0.00 0.33 0.21 -0.55 8.37 8.36 2ronA12 LEU 74 HA 0.00 0.13 0.87 -0.75 4.35 4.60 2ronA12 LEU 74 HB2 0.02 -0.05 -0.22 -0.04 1.64 1.35 2ronA12 LEU 74 HB3 0.01 0.07 -0.06 -0.04 1.64 1.62 2ronA12 LEU 74 HG 0.01 -0.01 0.14 -0.04 1.64 1.73 2ronA12 LEU 74 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 2ronA12 LEU 74 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 2ronA12 ARG 75 H -0.00 0.07 0.15 -0.55 8.46 8.13 2ronA12 ARG 75 HA -0.02 0.15 0.70 -0.75 4.34 4.42 2ronA12 ARG 75 HB2 -0.01 -0.08 0.14 -0.04 1.90 1.90 2ronA12 ARG 75 HB3 -0.01 0.14 0.03 -0.04 1.80 1.92 2ronA12 ARG 75 HG2 -0.01 0.05 0.04 -0.04 1.67 1.71 2ronA12 ARG 75 HG3 -0.01 -0.08 -0.01 -0.04 1.67 1.53 2ronA12 ARG 75 HD2 -0.01 0.09 0.02 -0.04 3.22 3.29 2ronA12 ARG 75 HD3 -0.00 0.00 0.04 -0.04 3.22 3.21 2ronA12 PRO 76 HA -0.07 0.01 0.32 -0.51 4.44 4.19 2ronA12 PRO 76 HB2 -0.08 0.05 0.08 -0.04 2.28 2.29 2ronA12 PRO 76 HB3 -0.08 -0.05 0.06 -0.04 2.02 1.91 2ronA12 PRO 76 HG2 -0.04 0.12 -0.20 -0.04 2.03 1.86 2ronA12 PRO 76 HG3 -0.06 0.03 0.05 -0.04 2.03 2.02 2ronA12 PRO 76 HD2 -0.03 0.12 0.16 -0.04 3.68 3.90 2ronA12 PRO 76 HD3 -0.04 0.13 0.18 -0.04 3.65 3.88 2ronA12 ASP 77 H -0.06 0.03 0.08 -0.55 8.40 7.90 2ronA12 ASP 77 HA -0.01 0.19 0.73 -0.75 4.63 4.79 2ronA12 ASP 77 HB2 -0.02 -0.04 0.07 -0.04 2.71 2.69 2ronA12 ASP 77 HB3 0.01 0.06 -0.08 -0.04 2.70 2.65 2ronA12 ARG 78 H -0.00 0.14 0.17 -0.55 8.46 8.21 2ronA12 ARG 78 HA -0.02 0.11 0.37 -0.75 4.34 4.05 2ronA12 ARG 78 HB2 -0.00 -0.01 0.25 -0.04 1.90 2.09 2ronA12 ARG 78 HB3 -0.01 -0.13 0.09 -0.04 1.80 1.71 2ronA12 ARG 78 HG2 -0.02 0.23 0.08 -0.04 1.67 1.91 2ronA12 ARG 78 HG3 -0.01 0.00 0.01 -0.04 1.67 1.62 2ronA12 ARG 78 HD2 -0.01 -0.05 0.07 -0.04 3.22 3.18 2ronA12 ARG 78 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 2ronA12 PRO 79 HA 0.02 0.09 0.57 -0.51 4.44 4.60 2ronA12 PRO 79 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 2ronA12 PRO 79 HB3 0.00 -0.15 0.24 -0.04 2.02 2.07 2ronA12 PRO 79 HG2 0.02 -0.14 0.18 -0.04 2.03 2.05 2ronA12 PRO 79 HG3 0.01 0.13 0.22 -0.04 2.03 2.34 2ronA12 PRO 79 HD2 0.01 -0.04 0.21 -0.04 3.68 3.82 2ronA12 PRO 79 HD3 0.00 0.10 0.26 -0.04 3.65 3.98 2ronA12 PHE 80 H 0.03 0.54 0.29 -0.55 8.34 8.64 2ronA12 PHE 80 HA -0.07 0.16 0.59 -0.75 4.62 4.54 2ronA12 PHE 80 HB2 -0.08 0.18 -0.10 -0.04 3.15 3.11 2ronA12 PHE 80 HB3 -0.10 0.04 -0.00 -0.04 3.06 2.97 2ronA12 PHE 80 HD2 -0.12 -0.00 -0.10 -0.04 7.28 7.02 2ronA12 PHE 80 HE2 -0.17 -0.06 -0.14 -0.04 7.38 6.96 2ronA12 PHE 80 HZ -0.19 -0.07 -0.07 -0.04 7.32 6.95 2ronA12 VAL 81 H -0.46 0.47 0.22 -0.55 8.24 7.92 2ronA12 VAL 81 HA -0.51 0.04 1.07 -0.75 4.13 3.98 2ronA12 VAL 81 HB -0.25 0.02 -0.10 -0.04 2.12 1.74 2ronA12 VAL 81 HG13 -0.13 -0.01 -0.27 -0.04 0.97 0.52 2ronA12 VAL 81 HG23 -0.14 0.05 0.06 -0.04 0.95 0.88 2ronA12 LEU 82 H -0.58 0.39 0.21 -0.55 8.37 7.84 2ronA12 LEU 82 HA -0.40 0.30 0.99 -0.75 4.35 4.48 2ronA12 LEU 82 HB2 -0.61 -0.02 -0.04 -0.04 1.64 0.93 2ronA12 LEU 82 HB3 -0.62 0.09 0.14 -0.04 1.64 1.21 2ronA12 LEU 82 HG -0.28 0.10 -0.04 -0.04 1.64 1.38 2ronA12 LEU 82 HD13 -0.47 -0.01 -0.04 -0.04 0.93 0.36 2ronA12 LEU 82 HD23 -0.59 -0.06 -0.20 -0.04 0.89 0.00 2ronA12 PHE 83 H -0.07 0.48 0.11 -0.55 8.34 8.30 2ronA12 PHE 83 HA -0.06 0.19 0.87 -0.75 4.62 4.86 2ronA12 PHE 83 HB2 -0.07 -0.04 -0.02 -0.04 3.15 2.98 2ronA12 PHE 83 HB3 -0.03 -0.03 0.11 -0.04 3.06 3.08 2ronA12 PHE 83 HD2 -0.01 -0.01 -0.12 -0.04 7.28 7.10 2ronA12 PHE 83 HE2 0.01 -0.02 -0.12 -0.04 7.38 7.22 2ronA12 PHE 83 HZ -0.00 0.01 -0.14 -0.04 7.32 7.15 2ronA12 GLY 84 H 0.08 0.15 -0.07 -0.55 8.43 8.04 2ronA12 GLY 84 HA2 -0.18 0.11 0.54 -0.51 4.01 3.97 2ronA12 GLY 84 HA3 0.03 0.03 0.35 -0.51 4.01 3.92 2ronA12 HIS 85 H 0.09 0.11 0.19 -0.55 8.41 8.26 2ronA12 HIS 85 HA 0.20 0.29 0.82 -0.75 4.63 5.18 2ronA12 HIS 85 HB2 0.12 -0.16 0.11 -0.04 3.26 3.30 2ronA12 HIS 85 HB3 0.15 0.00 0.18 -0.04 3.20 3.49 2ronA12 HIS 85 HD2 0.10 -0.01 0.09 -0.04 6.97 7.10 2ronA12 HIS 85 HE1 0.42 0.06 -0.06 -0.04 7.75 8.13 2ronA12 SER 86 H 0.27 0.21 0.12 -0.55 8.46 8.51 2ronA12 SER 86 HA 0.18 0.15 0.66 -0.75 4.49 4.73 2ronA12 SER 86 HB2 0.16 0.03 0.11 -0.04 3.95 4.21 2ronA12 SER 86 HB3 0.17 0.00 0.19 -0.04 3.93 4.25 2ronA12 MET 87 H 0.20 -0.00 -0.62 -0.55 8.47 7.50 2ronA12 MET 87 HA 0.11 0.25 0.90 -0.75 4.52 5.02 2ronA12 MET 87 HB2 0.09 -0.11 0.10 -0.04 2.15 2.19 2ronA12 MET 87 HB3 0.07 0.05 0.01 -0.04 2.03 2.12 2ronA12 MET 87 HG2 0.08 0.06 -0.21 -0.04 2.63 2.51 2ronA12 MET 87 HG3 0.11 -0.09 -0.01 -0.04 2.56 2.52 2ronA12 MET 87 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05 2ronA12 GLY 88 H 0.13 0.12 0.08 -0.55 8.43 8.21 2ronA12 GLY 88 HA2 -0.02 0.19 0.30 -0.51 4.01 3.97 2ronA12 GLY 88 HA3 0.10 0.00 0.38 -0.51 4.01 3.98 2ronA12 GLY 89 H -0.22 0.09 0.09 -0.55 8.43 7.85 2ronA12 GLY 89 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2ronA12 GLY 89 HA3 -0.01 0.26 0.97 -0.51 4.01 4.72 2ronA12 MET 90 H -0.05 0.11 0.15 -0.55 8.47 8.14 2ronA12 MET 90 HA -0.07 0.16 0.41 -0.75 4.52 4.26 2ronA12 MET 90 HB2 0.18 0.03 0.13 -0.04 2.15 2.46 2ronA12 MET 90 HB3 0.08 -0.11 0.22 -0.04 2.03 2.17 2ronA12 MET 90 HG2 0.09 0.07 -0.21 -0.04 2.63 2.54 2ronA12 MET 90 HG3 0.18 0.03 -0.04 -0.04 2.56 2.68 2ronA12 MET 90 HE3 0.05 0.02 -0.08 -0.04 2.10 2.06 2ronA12 ILE 91 H 0.04 0.10 0.07 -0.55 8.25 7.91 2ronA12 ILE 91 HA 0.05 0.14 0.33 -0.75 4.18 3.94 2ronA12 ILE 91 HB 0.03 0.09 -0.02 -0.04 1.89 1.96 2ronA12 ILE 91 HG12 0.04 -0.14 0.08 -0.04 1.49 1.44 2ronA12 ILE 91 HG13 0.04 0.01 -0.09 -0.04 1.21 1.12 2ronA12 ILE 91 HG23 0.04 0.02 0.05 -0.04 0.93 1.00 2ronA12 ILE 91 HD13 0.03 0.03 -0.01 -0.04 0.88 0.89 2ronA12 THR 92 H 0.04 -0.09 -0.59 -0.55 8.28 7.09 2ronA12 THR 92 HA 0.03 0.06 0.30 -0.75 4.39 4.02 2ronA12 THR 92 HB 0.06 -0.01 0.09 -0.04 4.32 4.42 2ronA12 THR 92 HG23 0.03 0.02 -0.10 -0.04 1.22 1.13 2ronA12 PHE 93 H 0.14 0.38 0.00 -0.55 8.34 8.31 2ronA12 PHE 93 HA 0.00 -0.03 0.36 -0.75 4.62 4.21 2ronA12 PHE 93 HB2 -0.06 -0.04 0.12 -0.04 3.15 3.13 2ronA12 PHE 93 HB3 -0.02 0.19 -0.00 -0.04 3.06 3.18 2ronA12 PHE 93 HD2 -0.01 -0.11 -0.12 -0.04 7.28 6.99 2ronA12 PHE 93 HE2 -0.14 -0.11 0.02 -0.04 7.38 7.11 2ronA12 PHE 93 HZ 0.22 -0.07 0.15 -0.04 7.32 7.58 2ronA12 ARG 94 H 0.16 0.59 -0.16 -0.55 8.46 8.49 2ronA12 ARG 94 HA 0.14 0.17 0.53 -0.75 4.34 4.43 2ronA12 ARG 94 HB2 0.09 -0.08 0.11 -0.04 1.90 1.98 2ronA12 ARG 94 HB3 0.06 -0.06 0.08 -0.04 1.80 1.84 2ronA12 ARG 94 HG2 0.05 -0.05 -0.05 -0.04 1.67 1.58 2ronA12 ARG 94 HG3 0.06 0.23 0.03 -0.04 1.67 1.96 2ronA12 ARG 94 HD2 0.05 -0.12 -0.09 -0.04 3.22 3.02 2ronA12 ARG 94 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 2ronA12 LEU 95 H 0.05 0.53 -0.21 -0.55 8.37 8.19 2ronA12 LEU 95 HA -0.00 -0.02 0.45 -0.75 4.35 4.02 2ronA12 LEU 95 HB2 0.01 0.18 0.23 -0.04 1.64 2.01 2ronA12 LEU 95 HB3 -0.02 0.04 -0.01 -0.04 1.64 1.60 2ronA12 LEU 95 HG 0.01 -0.03 0.09 -0.04 1.64 1.67 2ronA12 LEU 95 HD13 0.01 -0.04 -0.12 -0.04 0.93 0.73 2ronA12 LEU 95 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.88 2ronA12 ALA 96 H -0.00 0.43 -0.20 -0.55 8.40 8.07 2ronA12 ALA 96 HA -0.13 -0.00 0.44 -0.75 4.34 3.89 2ronA12 ALA 96 HB3 -0.02 -0.01 0.07 -0.04 1.41 1.40 2ronA12 GLN 97 H 0.05 0.61 -0.08 -0.55 8.47 8.50 2ronA12 GLN 97 HA -0.03 0.05 0.48 -0.75 4.36 4.10 2ronA12 GLN 97 HB2 0.09 0.02 0.07 -0.04 2.15 2.29 2ronA12 GLN 97 HB3 0.06 0.11 0.23 -0.04 2.02 2.38 2ronA12 GLN 97 HG2 -0.04 0.01 -0.04 -0.04 2.40 2.30 2ronA12 GLN 97 HG3 -0.03 -0.01 -0.27 -0.04 2.39 2.04 2ronA12 GLN 97 HE21 -0.06 -0.00 -0.09 -0.04 6.97 6.77 2ronA12 GLN 97 HE22 -0.13 0.02 -0.04 -0.04 7.69 7.50 2ronA12 LYS 98 H -0.00 0.64 0.13 -0.55 8.42 8.63 2ronA12 LYS 98 HA -0.02 0.02 0.37 -0.75 4.32 3.94 2ronA12 LYS 98 HB2 -0.02 -0.04 0.02 -0.04 1.87 1.79 2ronA12 LYS 98 HB3 -0.00 0.00 0.14 -0.04 1.79 1.89 2ronA12 LYS 98 HG2 -0.00 -0.08 -0.00 -0.04 1.46 1.34 2ronA12 LYS 98 HG3 -0.02 0.05 0.24 -0.04 1.46 1.69 2ronA12 LYS 98 HD2 -0.04 0.10 0.12 -0.04 1.69 1.83 2ronA12 LYS 98 HD3 -0.04 0.01 -0.24 -0.04 1.68 1.37 2ronA12 LYS 98 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2ronA12 LYS 98 HE3 -0.01 -0.05 -0.00 -0.04 2.99 2.88 2ronA12 LEU 99 H -0.08 0.47 -0.31 -0.55 8.37 7.91 2ronA12 LEU 99 HA -0.09 -0.01 0.42 -0.75 4.35 3.92 2ronA12 LEU 99 HB2 -0.11 0.16 0.21 -0.04 1.64 1.86 2ronA12 LEU 99 HB3 -0.21 0.04 0.11 -0.04 1.64 1.54 2ronA12 LEU 99 HG -0.14 0.01 0.07 -0.04 1.64 1.54 2ronA12 LEU 99 HD13 -0.22 -0.03 -0.12 -0.04 0.93 0.51 2ronA12 LEU 99 HD23 -0.09 -0.02 0.06 -0.04 0.89 0.80 2ronA12 GLU 100 H -0.18 0.39 -0.33 -0.55 8.60 7.93 2ronA12 GLU 100 HA -0.29 -0.03 0.45 -0.75 4.29 3.66 2ronA12 GLU 100 HB2 -0.32 0.10 0.21 -0.04 2.09 2.04 2ronA12 GLU 100 HB3 -0.09 0.05 0.27 -0.04 1.99 2.18 2ronA12 GLU 100 HG2 0.16 -0.08 0.00 -0.04 2.34 2.38 2ronA12 GLU 100 HG3 -0.03 0.08 -0.14 -0.04 2.34 2.21 2ronA12 ARG 101 H -0.06 0.60 0.01 -0.55 8.46 8.45 2ronA12 ARG 101 HA 0.03 0.19 0.27 -0.75 4.34 4.07 2ronA12 ARG 101 HB2 0.05 -0.05 -0.01 -0.04 1.90 1.85 2ronA12 ARG 101 HB3 0.00 -0.03 0.05 -0.04 1.80 1.79 2ronA12 ARG 101 HG2 -0.03 0.11 0.13 -0.04 1.67 1.85 2ronA12 ARG 101 HG3 -0.01 0.03 -0.19 -0.04 1.67 1.46 2ronA12 ARG 101 HD2 0.00 0.00 -0.06 -0.04 3.22 3.13 2ronA12 ARG 101 HD3 -0.01 -0.05 -0.09 -0.04 3.22 3.03 2ronA12 GLU 102 H -0.05 0.38 -0.44 -0.55 8.60 7.94 2ronA12 GLU 102 HA -0.02 -0.03 0.34 -0.75 4.29 3.83 2ronA12 GLU 102 HB2 -0.06 0.08 0.20 -0.04 2.09 2.26 2ronA12 GLU 102 HB3 -0.04 -0.09 -0.03 -0.04 1.99 1.78 2ronA12 GLU 102 HG2 -0.03 0.01 0.03 -0.04 2.34 2.31 2ronA12 GLU 102 HG3 -0.04 -0.11 -0.09 -0.04 2.34 2.06 2ronA12 GLY 103 H -0.07 0.42 -0.29 -0.55 8.43 7.94 2ronA12 GLY 103 HA2 -0.04 -0.03 0.51 -0.51 4.01 3.94 2ronA12 GLY 103 HA3 -0.07 -0.02 0.31 -0.51 4.01 3.71 2ronA12 ILE 104 H -0.03 0.60 -0.02 -0.55 8.25 8.25 2ronA12 ILE 104 HA 0.03 0.02 0.64 -0.75 4.18 4.11 2ronA12 ILE 104 HB -0.03 0.06 -0.14 -0.04 1.89 1.75 2ronA12 ILE 104 HG12 -0.01 0.19 -0.29 -0.04 1.49 1.34 2ronA12 ILE 104 HG13 -0.01 -0.07 -0.20 -0.04 1.21 0.88 2ronA12 ILE 104 HG23 -0.02 -0.05 -0.36 -0.04 0.93 0.45 2ronA12 ILE 104 HD13 0.01 -0.05 0.06 -0.04 0.88 0.86 2ronA12 PHE 105 H 0.16 0.08 0.06 -0.55 8.34 8.09 2ronA12 PHE 105 HA -0.02 0.08 0.49 -0.75 4.62 4.42 2ronA12 PHE 105 HB2 -0.01 0.04 0.09 -0.04 3.15 3.23 2ronA12 PHE 105 HB3 -0.01 -0.03 0.17 -0.04 3.06 3.15 2ronA12 PHE 105 HD2 0.00 0.01 0.01 -0.04 7.28 7.26 2ronA12 PHE 105 HE2 0.04 -0.04 -0.03 -0.04 7.38 7.30 2ronA12 PHE 105 HZ 0.14 -0.05 -0.04 -0.04 7.32 7.32 2ronA12 PRO 106 HA -0.63 0.04 0.41 -0.51 4.44 3.74 2ronA12 PRO 106 HB2 -0.12 0.01 0.06 -0.04 2.28 2.19 2ronA12 PRO 106 HB3 -0.22 -0.01 0.07 -0.04 2.02 1.83 2ronA12 PRO 106 HG2 -0.04 0.05 0.09 -0.04 2.03 2.09 2ronA12 PRO 106 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 2ronA12 PRO 106 HD2 0.07 -0.04 0.12 -0.04 3.68 3.79 2ronA12 PRO 106 HD3 0.26 0.10 0.15 -0.04 3.65 4.12 2ronA12 GLN 107 H -0.21 0.23 0.26 -0.55 8.47 8.20 2ronA12 GLN 107 HA -0.05 0.13 0.70 -0.75 4.36 4.39 2ronA12 GLN 107 HB2 -0.03 -0.07 0.00 -0.04 2.15 2.01 2ronA12 GLN 107 HB3 -0.01 -0.03 -0.06 -0.04 2.02 1.87 2ronA12 GLN 107 HG2 -0.02 0.22 -0.03 -0.04 2.40 2.54 2ronA12 GLN 107 HG3 -0.07 0.06 -0.40 -0.04 2.39 1.94 2ronA12 GLN 107 HE21 -0.02 -0.18 -0.01 -0.04 6.97 6.71 2ronA12 GLN 107 HE22 -0.03 0.36 0.14 -0.04 7.69 8.13 2ronA12 ALA 108 H -0.01 0.12 -0.01 -0.55 8.40 7.96 2ronA12 ALA 108 HA 0.03 0.13 0.65 -0.75 4.34 4.39 2ronA12 ALA 108 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 2ronA12 VAL 109 H -0.00 0.06 0.19 -0.55 8.24 7.94 2ronA12 VAL 109 HA -0.04 0.33 1.01 -0.75 4.13 4.68 2ronA12 VAL 109 HB -0.01 0.04 0.04 -0.04 2.12 2.15 2ronA12 VAL 109 HG13 0.03 -0.01 -0.01 -0.04 0.97 0.94 2ronA12 VAL 109 HG23 -0.01 -0.03 -0.02 -0.04 0.95 0.84 2ronA12 ILE 110 H -0.28 0.58 0.34 -0.55 8.25 8.34 2ronA12 ILE 110 HA -0.18 0.31 0.73 -0.75 4.18 4.28 2ronA12 ILE 110 HB -0.14 -0.04 -0.05 -0.04 1.89 1.61 2ronA12 ILE 110 HG12 -0.16 -0.01 -0.66 -0.04 1.49 0.62 2ronA12 ILE 110 HG13 -0.85 0.00 0.05 -0.04 1.21 0.36 2ronA12 ILE 110 HG23 -0.04 0.04 0.16 -0.04 0.93 1.04 2ronA12 ILE 110 HD13 0.08 0.00 -0.09 -0.04 0.88 0.83 2ronA12 ILE 111 H -0.26 0.23 0.35 -0.55 8.25 8.02 2ronA12 ILE 111 HA -0.18 0.15 1.16 -0.75 4.18 4.56 2ronA12 ILE 111 HB -0.31 -0.05 -0.06 -0.04 1.89 1.42 2ronA12 ILE 111 HG12 -0.32 0.22 0.20 -0.04 1.49 1.55 2ronA12 ILE 111 HG13 -0.59 -0.08 -0.07 -0.04 1.21 0.43 2ronA12 ILE 111 HG23 -0.60 0.01 -0.05 -0.04 0.93 0.25 2ronA12 ILE 111 HD13 -1.12 -0.02 -0.28 -0.04 0.88 -0.58 2ronA12 SER 112 H 0.04 0.45 0.36 -0.55 8.46 8.77 2ronA12 SER 112 HA 0.45 0.15 0.92 -0.75 4.49 5.26 2ronA12 SER 112 HB2 0.20 -0.10 0.13 -0.04 3.95 4.13 2ronA12 SER 112 HB3 0.32 0.14 0.12 -0.04 3.93 4.46 2ronA12 ALA 113 H 0.59 0.30 0.25 -0.55 8.40 8.99 2ronA12 ALA 113 HA 0.14 0.14 0.72 -0.75 4.34 4.59 2ronA12 ALA 113 HB3 0.15 0.06 -0.02 -0.04 1.41 1.56 2ronA12 ILE 114 H 0.17 0.09 0.05 -0.55 8.25 8.01 2ronA12 ILE 114 HA 0.15 -0.03 0.29 -0.75 4.18 3.84 2ronA12 ILE 114 HB 0.06 0.31 0.16 -0.04 1.89 2.39 2ronA12 ILE 114 HG12 0.17 0.28 0.04 -0.04 1.49 1.93 2ronA12 ILE 114 HG13 0.29 -0.15 -0.36 -0.04 1.21 0.95 2ronA12 ILE 114 HG23 -0.04 -0.05 -0.13 -0.04 0.93 0.67 2ronA12 ILE 114 HD13 0.17 -0.00 -0.03 -0.04 0.88 0.98 2ronA12 GLN 115 H 0.07 -0.06 -0.00 -0.55 8.47 7.93 2ronA12 GLN 115 HA -0.04 0.41 0.58 -0.75 4.36 4.55 2ronA12 GLN 115 HB2 -0.02 -0.24 0.27 -0.04 2.15 2.12 2ronA12 GLN 115 HB3 -0.11 -0.02 0.04 -0.04 2.02 1.88 2ronA12 GLN 115 HG2 -0.21 0.05 -0.08 -0.04 2.40 2.12 2ronA12 GLN 115 HG3 -0.07 0.14 -0.16 -0.04 2.39 2.26 2ronA12 GLN 115 HE21 -0.13 0.16 -0.04 -0.04 6.97 6.92 2ronA12 GLN 115 HE22 -0.05 -0.09 -0.00 -0.04 7.69 7.50 2ronA12 PRO 116 HA -0.02 0.07 0.35 -0.51 4.44 4.33 2ronA12 PRO 116 HB2 -0.15 -0.10 -0.01 -0.04 2.28 1.98 2ronA12 PRO 116 HB3 -0.28 0.02 0.05 -0.04 2.02 1.77 2ronA12 PRO 116 HG2 -0.67 0.04 -0.07 -0.04 2.03 1.28 2ronA12 PRO 116 HG3 0.04 -0.02 -0.08 -0.04 2.03 1.93 2ronA12 PRO 116 HD2 -0.13 0.09 0.05 -0.04 3.68 3.65 2ronA12 PRO 116 HD3 0.21 0.52 0.17 -0.04 3.65 4.50 2ronA12 PRO 117 HA -0.10 -0.06 0.40 -0.51 4.44 4.17 2ronA12 PRO 117 HB2 -0.05 0.00 -0.21 -0.04 2.28 1.98 2ronA12 PRO 117 HB3 -0.05 -0.03 0.07 -0.04 2.02 1.96 2ronA12 PRO 117 HG2 -0.03 0.02 -0.01 -0.04 2.03 1.96 2ronA12 PRO 117 HG3 -0.04 0.16 0.01 -0.04 2.03 2.12 2ronA12 PRO 117 HD2 -0.09 0.10 0.18 -0.04 3.68 3.82 2ronA12 PRO 117 HD3 -0.04 0.15 0.16 -0.04 3.65 3.87 2ronA12 HIS 118 H -0.04 0.08 -0.15 -0.55 8.41 7.75 2ronA12 HIS 118 HA -0.08 -0.01 0.32 -0.75 4.63 4.10 2ronA12 HIS 118 HB2 -0.08 0.07 0.04 -0.04 3.26 3.25 2ronA12 HIS 118 HB3 -0.11 0.05 0.04 -0.04 3.20 3.14 2ronA12 HIS 118 HD2 -0.23 -0.00 -0.07 -0.04 6.97 6.63 2ronA12 HIS 118 HE1 -0.06 -0.02 -0.16 -0.04 7.75 7.46 2ronA12 ILE 119 H 0.03 0.25 0.21 -0.55 8.25 8.19 2ronA12 ILE 119 HA -0.15 0.12 0.83 -0.75 4.18 4.24 2ronA12 ILE 119 HB -0.06 -0.02 -0.08 -0.04 1.89 1.69 2ronA12 ILE 119 HG12 -0.13 -0.11 -0.11 -0.04 1.49 1.10 2ronA12 ILE 119 HG13 -0.15 0.31 -0.70 -0.04 1.21 0.62 2ronA12 ILE 119 HG23 -0.16 -0.00 0.00 -0.04 0.93 0.73 2ronA12 ILE 119 HD13 -0.05 -0.08 -0.05 -0.04 0.88 0.66 2ronA12 GLN 120 H -0.06 0.06 0.09 -0.55 8.47 8.01 2ronA12 GLN 120 HA 0.02 0.05 0.41 -0.75 4.36 4.09 2ronA12 GLN 120 HB2 -0.00 0.02 0.08 -0.04 2.15 2.21 2ronA12 GLN 120 HB3 -0.05 -0.09 0.12 -0.04 2.02 1.96 2ronA12 GLN 120 HG2 0.00 -0.05 -0.09 -0.04 2.40 2.23 2ronA12 GLN 120 HG3 -0.01 0.06 -0.43 -0.04 2.39 1.97 2ronA12 GLN 120 HE21 0.01 0.05 -0.10 -0.04 6.97 6.89 2ronA12 GLN 120 HE22 0.01 -0.02 -0.02 -0.04 7.69 7.62 2ronA12 ARG 121 H 0.01 0.13 0.23 -0.55 8.46 8.28 2ronA12 ARG 121 HA 0.01 -0.04 0.31 -0.75 4.34 3.86 2ronA12 ARG 121 HB2 0.01 -0.01 -0.00 -0.04 1.90 1.86 2ronA12 ARG 121 HB3 0.03 0.09 0.10 -0.04 1.80 1.98 2ronA12 ARG 121 HG2 0.00 -0.06 0.16 -0.04 1.67 1.74 2ronA12 ARG 121 HG3 0.00 0.00 0.10 -0.04 1.67 1.73 2ronA12 ARG 121 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.20 2ronA12 ARG 121 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 2ronA12 LYS 122 H -0.00 0.09 0.23 -0.55 8.42 8.19 2ronA12 LYS 122 HA -0.01 0.20 0.75 -0.75 4.32 4.51 2ronA12 LYS 122 HB2 -0.03 -0.05 -0.06 -0.04 1.87 1.69 2ronA12 LYS 122 HB3 -0.02 -0.07 0.07 -0.04 1.79 1.73 2ronA12 LYS 122 HG2 -0.01 -0.00 -0.12 -0.04 1.46 1.28 2ronA12 LYS 122 HG3 -0.02 0.10 -0.92 -0.04 1.46 0.58 2ronA12 LYS 122 HD2 -0.05 -0.10 -0.12 -0.04 1.69 1.38 2ronA12 LYS 122 HD3 -0.07 0.00 -0.07 -0.04 1.68 1.50 2ronA12 LYS 122 HE2 -0.03 0.04 -0.08 -0.04 2.99 2.88 2ronA12 LYS 122 HE3 -0.07 -0.09 -0.07 -0.04 2.99 2.71 2ronA12 LYS 123 H -0.01 0.23 0.11 -0.55 8.42 8.19 2ronA12 LYS 123 HA 0.00 0.13 1.00 -0.75 4.32 4.70 2ronA12 LYS 123 HB2 -0.01 0.02 -0.03 -0.04 1.87 1.81 2ronA12 LYS 123 HB3 -0.02 0.02 0.14 -0.04 1.79 1.89 2ronA12 LYS 123 HG2 -0.01 0.00 -0.17 -0.04 1.46 1.25 2ronA12 LYS 123 HG3 0.00 -0.00 0.03 -0.04 1.46 1.45 2ronA12 LYS 123 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 2ronA12 LYS 123 HD3 -0.02 0.01 -0.03 -0.04 1.68 1.59 2ronA12 LYS 123 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2ronA12 LYS 123 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2ronA12 VAL 124 H 0.02 0.22 0.19 -0.55 8.24 8.11 2ronA12 VAL 124 HA 0.01 0.26 0.74 -0.75 4.13 4.38 2ronA12 VAL 124 HB 0.01 -0.05 0.10 -0.04 2.12 2.15 2ronA12 VAL 124 HG13 -0.03 0.07 -0.18 -0.04 0.97 0.79 2ronA12 VAL 124 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.83 2ronA12 SER 125 H 0.03 0.25 0.10 -0.55 8.46 8.29 2ronA12 SER 125 HA 0.03 0.19 0.71 -0.75 4.49 4.67 2ronA12 SER 125 HB2 0.03 0.01 0.04 -0.04 3.95 3.99 2ronA12 SER 125 HB3 0.04 0.05 0.09 -0.04 3.93 4.07 2ronA12 HIS 126 H 0.12 0.01 -0.49 -0.55 8.41 7.49 2ronA12 HIS 126 HA -0.00 0.13 0.39 -0.75 4.63 4.40 2ronA12 HIS 126 HB2 -0.03 0.03 0.06 -0.04 3.26 3.28 2ronA12 HIS 126 HB3 -0.01 -0.15 0.12 -0.04 3.20 3.11 2ronA12 HIS 126 HD2 -0.00 0.09 0.01 -0.04 6.97 7.02 2ronA12 HIS 126 HE1 -0.03 -0.13 -0.19 -0.04 7.75 7.36 2ronA12 LEU 127 H 0.02 0.10 0.06 -0.55 8.37 8.01 2ronA12 LEU 127 HA -0.10 0.34 0.64 -0.75 4.35 4.47 2ronA12 LEU 127 HB2 -0.30 -0.10 -0.05 -0.04 1.64 1.15 2ronA12 LEU 127 HB3 -0.13 -0.17 0.07 -0.04 1.64 1.37 2ronA12 LEU 127 HG -0.20 0.19 0.16 -0.04 1.64 1.75 2ronA12 LEU 127 HD13 -0.92 0.02 -0.19 -0.04 0.93 -0.20 2ronA12 LEU 127 HD23 -0.14 -0.01 0.00 -0.04 0.89 0.70 2ronA12 PRO 128 HA 0.01 0.16 0.44 -0.51 4.44 4.55 2ronA12 PRO 128 HB2 -0.02 0.06 0.05 -0.04 2.28 2.33 2ronA12 PRO 128 HB3 -0.01 0.09 0.12 -0.04 2.02 2.18 2ronA12 PRO 128 HG2 -0.05 0.01 0.03 -0.04 2.03 1.98 2ronA12 PRO 128 HG3 -0.03 0.12 0.08 -0.04 2.03 2.15 2ronA12 PRO 128 HD2 -0.07 0.07 0.24 -0.04 3.68 3.88 2ronA12 PRO 128 HD3 -0.04 0.26 0.17 -0.04 3.65 3.99 2ronA12 ASP 129 H -0.03 0.03 -0.42 -0.55 8.40 7.43 2ronA12 ASP 129 HA 0.05 0.27 0.88 -0.75 4.63 5.07 2ronA12 ASP 129 HB2 -0.04 -0.00 -0.05 -0.04 2.71 2.58 2ronA12 ASP 129 HB3 -0.10 0.02 0.10 -0.04 2.70 2.68 2ronA12 ASP 130 H 0.02 0.16 -0.26 -0.55 8.40 7.77 2ronA12 ASP 130 HA 0.08 0.05 0.35 -0.75 4.63 4.36 2ronA12 ASP 130 HB2 0.15 -0.03 0.11 -0.04 2.71 2.90 2ronA12 ASP 130 HB3 0.08 0.20 0.24 -0.04 2.70 3.18 2ronA12 GLN 131 H 0.08 0.25 -0.03 -0.55 8.47 8.23 2ronA12 GLN 131 HA 0.07 0.09 0.38 -0.75 4.36 4.14 2ronA12 GLN 131 HB2 0.07 0.09 0.09 -0.04 2.15 2.36 2ronA12 GLN 131 HB3 0.06 0.02 0.17 -0.04 2.02 2.23 2ronA12 GLN 131 HG2 0.16 0.04 -0.33 -0.04 2.40 2.23 2ronA12 GLN 131 HG3 0.08 0.07 -0.03 -0.04 2.39 2.46 2ronA12 GLN 131 HE21 0.13 0.50 -0.36 -0.04 6.97 7.19 2ronA12 GLN 131 HE22 0.30 0.02 -0.07 -0.04 7.69 7.90 2ronA12 PHE 132 H 0.23 0.02 -0.83 -0.55 8.34 7.21 2ronA12 PHE 132 HA 0.23 0.09 0.40 -0.75 4.62 4.59 2ronA12 PHE 132 HB2 0.04 -0.00 0.13 -0.04 3.15 3.28 2ronA12 PHE 132 HB3 -0.01 0.08 0.18 -0.04 3.06 3.26 2ronA12 PHE 132 HD2 0.01 -0.01 -0.07 -0.04 7.28 7.17 2ronA12 PHE 132 HE2 0.03 0.00 0.00 -0.04 7.38 7.37 2ronA12 PHE 132 HZ 0.05 0.02 0.01 -0.04 7.32 7.35 2ronA12 LEU 133 H 0.15 0.59 0.10 -0.55 8.37 8.66 2ronA12 LEU 133 HA -0.05 0.01 0.55 -0.75 4.35 4.11 2ronA12 LEU 133 HB2 0.02 -0.13 0.11 -0.04 1.64 1.59 2ronA12 LEU 133 HB3 0.07 0.03 0.14 -0.04 1.64 1.83 2ronA12 LEU 133 HG 0.03 0.30 0.10 -0.04 1.64 2.02 2ronA12 LEU 133 HD13 -0.01 -0.03 -0.22 -0.04 0.93 0.63 2ronA12 LEU 133 HD23 0.03 -0.04 -0.03 -0.04 0.89 0.81 2ronA12 ASP 134 H 0.01 0.50 -0.27 -0.55 8.40 8.09 2ronA12 ASP 134 HA -0.02 0.01 0.39 -0.75 4.63 4.25 2ronA12 ASP 134 HB2 0.02 0.04 -0.05 -0.04 2.71 2.67 2ronA12 ASP 134 HB3 0.04 0.10 0.06 -0.04 2.70 2.86 2ronA12 HIS 135 H -0.12 0.38 -0.26 -0.55 8.41 7.87 2ronA12 HIS 135 HA -0.04 0.15 0.77 -0.75 4.63 4.75 2ronA12 HIS 135 HB2 -0.08 -0.02 0.11 -0.04 3.26 3.23 2ronA12 HIS 135 HB3 -0.07 0.02 0.11 -0.04 3.20 3.22 2ronA12 HIS 135 HD2 -0.14 -0.03 -0.30 -0.04 6.97 6.45 2ronA12 HIS 135 HE1 -1.00 -0.14 0.08 -0.04 7.75 6.66 2ronA12 ILE 136 H -0.65 0.25 -0.07 -0.55 8.25 7.22 2ronA12 ILE 136 HA -0.18 0.10 0.47 -0.75 4.18 3.81 2ronA12 ILE 136 HB -0.49 0.28 0.22 -0.04 1.89 1.86 2ronA12 ILE 136 HG12 -0.01 -0.08 0.03 -0.04 1.49 1.38 2ronA12 ILE 136 HG13 -0.06 0.01 0.09 -0.04 1.21 1.21 2ronA12 ILE 136 HG23 -0.05 0.01 -0.04 -0.04 0.93 0.81 2ronA12 ILE 136 HD13 -0.14 0.02 0.03 -0.04 0.88 0.76 2ronA12 ILE 137 H -0.10 0.29 -0.45 -0.55 8.25 7.44 2ronA12 ILE 137 HA -0.01 -0.03 0.23 -0.75 4.18 3.61 2ronA12 ILE 137 HB 0.00 -0.08 0.18 -0.04 1.89 1.95 2ronA12 ILE 137 HG12 -0.03 0.09 -0.68 -0.04 1.49 0.83 2ronA12 ILE 137 HG13 -0.03 0.15 0.08 -0.04 1.21 1.37 2ronA12 ILE 137 HG23 0.00 -0.04 -0.01 -0.04 0.93 0.84 2ronA12 ILE 137 HD13 -0.06 -0.04 0.11 -0.04 0.88 0.86 2ronA12 GLN 138 H -0.03 -0.02 -0.30 -0.55 8.47 7.57 2ronA12 GLN 138 HA -0.01 0.27 0.91 -0.75 4.36 4.78 2ronA12 GLN 138 HB2 0.00 0.25 -0.05 -0.04 2.15 2.32 2ronA12 GLN 138 HB3 0.02 -0.20 0.13 -0.04 2.02 1.93 2ronA12 GLN 138 HG2 0.07 -0.24 0.00 -0.04 2.40 2.19 2ronA12 GLN 138 HG3 0.03 -0.14 0.03 -0.04 2.39 2.28 2ronA12 GLN 138 HE21 0.01 0.03 0.01 -0.04 6.97 6.99 2ronA12 GLN 138 HE22 0.03 0.07 -0.00 -0.04 7.69 7.74 2ronA12 LEU 139 H 0.02 0.07 0.06 -0.55 8.37 7.97 2ronA12 LEU 139 HA 0.02 -0.05 0.31 -0.75 4.35 3.87 2ronA12 LEU 139 HB2 -0.03 0.17 -0.38 -0.04 1.64 1.36 2ronA12 LEU 139 HB3 -0.04 -0.03 0.11 -0.04 1.64 1.64 2ronA12 LEU 139 HG -0.04 0.07 -0.08 -0.04 1.64 1.56 2ronA12 LEU 139 HD13 -0.00 -0.03 0.00 -0.04 0.93 0.87 2ronA12 LEU 139 HD23 -0.02 0.00 -0.19 -0.04 0.89 0.64 2ronA12 GLY 140 H 0.07 -0.07 -0.12 -0.55 8.43 7.76 2ronA12 GLY 140 HA2 -0.24 -0.05 0.27 -0.51 4.01 3.48 2ronA12 GLY 140 HA3 -0.28 0.24 0.79 -0.51 4.01 4.25 2ronA12 GLY 141 H 0.10 -0.15 -0.06 -0.55 8.43 7.76 2ronA12 GLY 141 HA2 0.05 -0.06 0.33 -0.51 4.01 3.82 2ronA12 GLY 141 HA3 0.06 0.08 0.34 -0.51 4.01 3.98 2ronA12 MET 142 H 0.01 0.02 0.01 -0.55 8.47 7.96 2ronA12 MET 142 HA -0.02 0.25 0.91 -0.75 4.52 4.90 2ronA12 MET 142 HB2 -0.03 0.19 -0.14 -0.04 2.15 2.13 2ronA12 MET 142 HB3 -0.02 0.19 0.36 -0.04 2.03 2.52 2ronA12 MET 142 HG2 -0.05 -0.05 -0.25 -0.04 2.63 2.25 2ronA12 MET 142 HG3 -0.05 -0.02 -0.03 -0.04 2.56 2.42 2ronA12 MET 142 HE3 -0.07 -0.05 0.04 -0.04 2.10 1.96 2ronA12 PRO 143 HA -0.01 0.03 0.44 -0.51 4.44 4.39 2ronA12 PRO 143 HB2 -0.00 -0.01 0.12 -0.04 2.28 2.35 2ronA12 PRO 143 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2ronA12 PRO 143 HG2 -0.01 0.01 0.15 -0.04 2.03 2.15 2ronA12 PRO 143 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 2ronA12 PRO 143 HD2 -0.01 0.18 0.17 -0.04 3.68 3.97 2ronA12 PRO 143 HD3 0.00 0.11 -0.16 -0.04 3.65 3.56 2ronA12 ALA 144 H -0.03 0.37 0.25 -0.55 8.40 8.44 2ronA12 ALA 144 HA -0.04 -0.07 0.52 -0.75 4.34 4.01 2ronA12 ALA 144 HB3 -0.08 0.01 -0.11 -0.04 1.41 1.20 2ronA12 GLU 145 H -0.03 -0.02 0.21 -0.55 8.60 8.21 2ronA12 GLU 145 HA -0.05 0.31 0.97 -0.75 4.29 4.77 2ronA12 GLU 145 HB2 -0.02 0.05 0.09 -0.04 2.09 2.16 2ronA12 GLU 145 HB3 -0.02 0.11 0.00 -0.04 1.99 2.04 2ronA12 GLU 145 HG2 -0.02 -0.00 -0.02 -0.04 2.34 2.26 2ronA12 GLU 145 HG3 -0.02 -0.09 0.06 -0.04 2.34 2.25 2ronA12 LEU 146 H -0.03 -0.04 0.20 -0.55 8.37 7.95 2ronA12 LEU 146 HA -0.03 0.29 0.93 -0.75 4.35 4.79 2ronA12 LEU 146 HB2 -0.01 0.07 0.22 -0.04 1.64 1.87 2ronA12 LEU 146 HB3 -0.01 0.05 0.05 -0.04 1.64 1.68 2ronA12 LEU 146 HG -0.02 -0.12 0.03 -0.04 1.64 1.50 2ronA12 LEU 146 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.87 2ronA12 LEU 146 HD23 -0.01 0.03 0.02 -0.04 0.89 0.89 2ronA12 VAL 147 H -0.06 0.08 -0.21 -0.55 8.24 7.50 2ronA12 VAL 147 HA -0.02 0.24 0.92 -0.75 4.13 4.51 2ronA12 VAL 147 HB -0.03 0.02 0.10 -0.04 2.12 2.17 2ronA12 VAL 147 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.83 2ronA12 VAL 147 HG23 -0.11 0.02 -0.16 -0.04 0.95 0.65 2ronA12 GLU 148 H -0.09 0.11 -0.17 -0.55 8.60 7.89 2ronA12 GLU 148 HA -0.32 0.09 0.31 -0.75 4.29 3.62 2ronA12 GLU 148 HB2 -0.15 0.06 0.02 -0.04 2.09 1.98 2ronA12 GLU 148 HB3 -0.15 0.09 0.04 -0.04 1.99 1.92 2ronA12 GLU 148 HG2 -0.06 -0.20 -0.04 -0.04 2.34 2.00 2ronA12 GLU 148 HG3 -0.06 0.05 -0.16 -0.04 2.34 2.13 2ronA12 ASN 149 H -0.05 0.03 -0.56 -0.55 8.53 7.41 2ronA12 ASN 149 HA -0.01 0.19 0.46 -0.75 4.76 4.64 2ronA12 ASN 149 HB2 -0.01 -0.06 0.03 -0.04 2.88 2.81 2ronA12 ASN 149 HB3 0.01 0.10 -0.06 -0.04 2.79 2.80 2ronA12 ASN 149 HD21 0.00 0.05 -0.03 -0.04 7.03 7.01 2ronA12 ASN 149 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.70 2ronA12 LYS 150 H 0.00 0.10 -0.07 -0.55 8.42 7.90 2ronA12 LYS 150 HA 0.05 0.15 0.35 -0.75 4.32 4.12 2ronA12 LYS 150 HB2 0.06 0.03 0.06 -0.04 1.87 1.98 2ronA12 LYS 150 HB3 0.03 0.03 0.11 -0.04 1.79 1.92 2ronA12 LYS 150 HG2 0.03 0.15 0.04 -0.04 1.46 1.63 2ronA12 LYS 150 HG3 0.10 -0.06 -0.16 -0.04 1.46 1.30 2ronA12 LYS 150 HD2 0.02 0.05 0.12 -0.04 1.69 1.84 2ronA12 LYS 150 HD3 0.03 -0.03 0.06 -0.04 1.68 1.70 2ronA12 LYS 150 HE2 0.06 -0.05 0.01 -0.04 2.99 2.98 2ronA12 LYS 150 HE3 0.05 0.02 0.01 -0.04 2.99 3.03 2ronA12 GLU 151 H -0.01 0.43 -0.49 -0.55 8.60 7.98 2ronA12 GLU 151 HA 0.22 -0.05 0.45 -0.75 4.29 4.16 2ronA12 GLU 151 HB2 -0.22 0.06 0.08 -0.04 2.09 1.98 2ronA12 GLU 151 HB3 -0.07 0.01 -0.10 -0.04 1.99 1.80 2ronA12 GLU 151 HG2 -0.31 -0.05 0.01 -0.04 2.34 1.94 2ronA12 GLU 151 HG3 -0.14 0.05 -0.07 -0.04 2.34 2.15 2ronA12 VAL 152 H 0.03 0.44 -0.20 -0.55 8.24 7.96 2ronA12 VAL 152 HA 0.16 -0.12 0.48 -0.75 4.13 3.89 2ronA12 VAL 152 HB 0.09 -0.02 0.10 -0.04 2.12 2.25 2ronA12 VAL 152 HG13 0.04 0.07 0.05 -0.04 0.97 1.09 2ronA12 VAL 152 HG23 0.11 -0.01 0.01 -0.04 0.95 1.02 2ronA12 MET 153 H 0.09 0.15 -0.59 -0.55 8.47 7.57 2ronA12 MET 153 HA 0.09 0.21 0.71 -0.75 4.52 4.77 2ronA12 MET 153 HB2 0.06 -0.07 0.04 -0.04 2.15 2.14 2ronA12 MET 153 HB3 0.05 -0.00 0.11 -0.04 2.03 2.15 2ronA12 MET 153 HG2 0.05 0.07 -0.07 -0.04 2.63 2.64 2ronA12 MET 153 HG3 0.05 0.08 -0.07 -0.04 2.56 2.58 2ronA12 MET 153 HE3 0.02 -0.01 -0.09 -0.04 2.10 1.98 2ronA12 SER 154 H 0.13 0.07 -0.50 -0.55 8.46 7.61 2ronA12 SER 154 HA 0.10 0.17 0.88 -0.75 4.49 4.89 2ronA12 SER 154 HB2 0.21 -0.13 0.23 -0.04 3.95 4.22 2ronA12 SER 154 HB3 0.08 -0.06 0.15 -0.04 3.93 4.07 2ronA12 PHE 155 H 0.35 0.10 0.27 -0.55 8.34 8.50 2ronA12 PHE 155 HA -0.09 -0.01 0.34 -0.75 4.62 4.11 2ronA12 PHE 155 HB2 0.07 0.02 0.19 -0.04 3.15 3.39 2ronA12 PHE 155 HB3 -0.01 0.10 -0.01 -0.04 3.06 3.10 2ronA12 PHE 155 HD2 0.03 0.11 0.02 -0.04 7.28 7.40 2ronA12 PHE 155 HE2 0.05 0.02 -0.00 -0.04 7.38 7.41 2ronA12 PHE 155 HZ 0.06 -0.01 0.06 -0.04 7.32 7.39 2ronA12 PHE 156 H 0.11 0.01 -0.65 -0.55 8.34 7.25 2ronA12 PHE 156 HA -0.08 0.05 0.23 -0.75 4.62 4.06 2ronA12 PHE 156 HB2 -0.79 0.04 -0.19 -0.04 3.15 2.16 2ronA12 PHE 156 HB3 -0.81 0.26 0.23 -0.04 3.06 2.70 2ronA12 PHE 156 HD2 0.09 -0.04 0.05 -0.04 7.28 7.33 2ronA12 PHE 156 HE2 0.17 -0.08 -0.05 -0.04 7.38 7.38 2ronA12 PHE 156 HZ 0.24 -0.04 -0.06 -0.04 7.32 7.42 2ronA12 LEU 157 H 0.06 -0.01 0.01 -0.55 8.37 7.88 2ronA12 LEU 157 HA -0.24 0.11 0.25 -0.75 4.35 3.71 2ronA12 LEU 157 HB2 -0.24 0.04 0.07 -0.04 1.64 1.47 2ronA12 LEU 157 HB3 0.09 -0.04 0.03 -0.04 1.64 1.68 2ronA12 LEU 157 HG -0.16 -0.20 -0.32 -0.04 1.64 0.92 2ronA12 LEU 157 HD13 0.02 -0.06 0.00 -0.04 0.93 0.86 2ronA12 LEU 157 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 2ronA12 PRO 158 HA -0.46 0.18 0.41 -0.51 4.44 4.06 2ronA12 PRO 158 HB2 -0.48 -0.02 -0.08 -0.04 2.28 1.66 2ronA12 PRO 158 HB3 -0.33 0.03 0.05 -0.04 2.02 1.73 2ronA12 PRO 158 HG2 -0.32 -0.11 0.07 -0.04 2.03 1.63 2ronA12 PRO 158 HG3 -0.28 0.08 0.01 -0.04 2.03 1.80 2ronA12 PRO 158 HD2 -0.34 0.06 0.22 -0.04 3.68 3.57 2ronA12 PRO 158 HD3 -0.31 0.22 0.15 -0.04 3.65 3.67 2ronA12 SER 159 H -0.31 0.07 -0.14 -0.55 8.46 7.53 2ronA12 SER 159 HA -0.44 0.07 0.40 -0.75 4.49 3.77 2ronA12 SER 159 HB2 -0.18 -0.07 0.15 -0.04 3.95 3.81 2ronA12 SER 159 HB3 -0.10 -0.01 0.14 -0.04 3.93 3.93 2ronA12 PHE 160 H -0.75 0.29 0.34 -0.55 8.34 7.67 2ronA12 PHE 160 HA 0.17 0.16 0.37 -0.75 4.62 4.56 2ronA12 PHE 160 HB2 -0.27 -0.12 0.19 -0.04 3.15 2.91 2ronA12 PHE 160 HB3 -0.53 0.04 0.04 -0.04 3.06 2.57 2ronA12 PHE 160 HD2 -0.15 -0.04 0.03 -0.04 7.28 7.08 2ronA12 PHE 160 HE2 -0.46 -0.00 0.05 -0.04 7.38 6.93 2ronA12 PHE 160 HZ -1.43 -0.06 0.01 -0.04 7.32 5.80 2ronA12 ARG 161 H 0.03 0.17 -0.01 -0.55 8.46 8.11 2ronA12 ARG 161 HA 0.08 0.06 0.22 -0.75 4.34 3.93 2ronA12 ARG 161 HB2 0.02 0.05 -0.16 -0.04 1.90 1.78 2ronA12 ARG 161 HB3 -0.01 0.10 0.00 -0.04 1.80 1.85 2ronA12 ARG 161 HG2 -0.03 -0.21 -0.15 -0.04 1.67 1.24 2ronA12 ARG 161 HG3 -0.02 0.05 -0.13 -0.04 1.67 1.53 2ronA12 ARG 161 HD2 -0.06 0.07 -0.03 -0.04 3.22 3.16 2ronA12 ARG 161 HD3 -0.05 0.03 0.04 -0.04 3.22 3.20 2ronA12 SER 162 H 0.04 -0.02 -0.98 -0.55 8.46 6.95 2ronA12 SER 162 HA 0.05 0.06 0.31 -0.75 4.49 4.16 2ronA12 SER 162 HB2 -0.01 -0.13 0.01 -0.04 3.95 3.78 2ronA12 SER 162 HB3 0.04 0.19 0.12 -0.04 3.93 4.24 2ronA12 ASP 163 H 0.16 0.44 0.07 -0.55 8.40 8.53 2ronA12 ASP 163 HA 0.13 0.06 0.43 -0.75 4.63 4.50 2ronA12 ASP 163 HB2 0.23 0.05 -0.02 -0.04 2.71 2.93 2ronA12 ASP 163 HB3 0.23 0.00 0.09 -0.04 2.70 2.98 2ronA12 TYR 164 H 0.48 0.69 0.02 -0.55 8.29 8.93 2ronA12 TYR 164 HA 0.17 0.08 0.31 -0.75 4.56 4.37 2ronA12 TYR 164 HB2 0.13 0.06 -0.24 -0.04 3.06 2.97 2ronA12 TYR 164 HB3 0.11 -0.07 -0.11 -0.04 2.98 2.87 2ronA12 TYR 164 HD2 0.20 0.04 0.02 -0.04 7.15 7.37 2ronA12 TYR 164 HE2 0.17 0.05 -0.02 -0.04 6.85 7.00 2ronA12 ARG 165 H 0.20 0.44 -0.59 -0.55 8.46 7.96 2ronA12 ARG 165 HA 0.13 -0.17 0.71 -0.75 4.34 4.26 2ronA12 ARG 165 HB2 0.10 0.06 0.06 -0.04 1.90 2.08 2ronA12 ARG 165 HB3 0.08 0.11 0.05 -0.04 1.80 2.01 2ronA12 ARG 165 HG2 0.08 -0.13 0.01 -0.04 1.67 1.58 2ronA12 ARG 165 HG3 0.06 0.05 -0.09 -0.04 1.67 1.64 2ronA12 ARG 165 HD2 0.05 -0.03 -0.09 -0.04 3.22 3.11 2ronA12 ARG 165 HD3 0.06 0.03 -0.28 -0.04 3.22 3.00 2ronA12 ALA 166 H 0.11 0.41 -0.08 -0.55 8.40 8.30 2ronA12 ALA 166 HA 0.06 0.04 0.51 -0.75 4.34 4.19 2ronA12 ALA 166 HB3 0.07 -0.04 0.14 -0.04 1.41 1.53 2ronA12 LEU 167 H 0.09 -0.01 -0.66 -0.55 8.37 7.24 2ronA12 LEU 167 HA 0.03 0.17 0.87 -0.75 4.35 4.66 2ronA12 LEU 167 HB2 0.05 0.03 -0.13 -0.04 1.64 1.54 2ronA12 LEU 167 HB3 0.03 -0.00 -0.08 -0.04 1.64 1.55 2ronA12 LEU 167 HG 0.01 0.01 -0.02 -0.04 1.64 1.61 2ronA12 LEU 167 HD13 0.02 -0.01 -0.00 -0.04 0.93 0.90 2ronA12 LEU 167 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.74 2ronA12 GLU 168 H 0.10 0.26 0.08 -0.55 8.60 8.49 2ronA12 GLU 168 HA -0.03 0.21 0.85 -0.75 4.29 4.57 2ronA12 GLU 168 HB2 0.24 -0.11 0.17 -0.04 2.09 2.35 2ronA12 GLU 168 HB3 0.19 -0.03 0.10 -0.04 1.99 2.20 2ronA12 GLU 168 HG2 0.23 0.05 -0.07 -0.04 2.34 2.51 2ronA12 GLU 168 HG3 0.12 0.01 0.11 -0.04 2.34 2.54 2ronA12 GLN 169 H 0.10 0.02 0.20 -0.55 8.47 8.25 2ronA12 GLN 169 HA 0.09 0.06 0.45 -0.75 4.36 4.21 2ronA12 GLN 169 HB2 0.05 0.13 -0.03 -0.04 2.15 2.25 2ronA12 GLN 169 HB3 0.06 -0.09 0.17 -0.04 2.02 2.12 2ronA12 GLN 169 HG2 0.05 0.10 0.03 -0.04 2.40 2.53 2ronA12 GLN 169 HG3 0.04 -0.08 -0.52 -0.04 2.39 1.79 2ronA12 GLN 169 HE21 0.03 0.01 -0.05 -0.04 6.97 6.91 2ronA12 GLN 169 HE22 0.01 -0.07 -0.05 -0.04 7.69 7.55 2ronA12 PHE 170 H 0.21 -0.14 -0.20 -0.55 8.34 7.66 2ronA12 PHE 170 HA 0.04 0.21 0.90 -0.75 4.62 5.02 2ronA12 PHE 170 HB2 0.03 0.13 -0.10 -0.04 3.15 3.18 2ronA12 PHE 170 HB3 0.11 -0.07 -0.05 -0.04 3.06 3.00 2ronA12 PHE 170 HD2 0.11 0.02 0.01 -0.04 7.28 7.38 2ronA12 PHE 170 HE2 0.07 -0.02 -0.03 -0.04 7.38 7.35 2ronA12 PHE 170 HZ 0.04 -0.02 -0.04 -0.04 7.32 7.27 2ronA12 GLU 171 H 0.09 -0.10 0.01 -0.55 8.60 8.06 2ronA12 GLU 171 HA -0.37 0.08 0.33 -0.75 4.29 3.58 2ronA12 GLU 171 HB2 0.07 -0.05 -0.09 -0.04 2.09 1.98 2ronA12 GLU 171 HB3 -0.06 0.04 0.01 -0.04 1.99 1.94 2ronA12 GLU 171 HG2 0.23 0.00 -0.07 -0.04 2.34 2.46 2ronA12 GLU 171 HG3 0.10 -0.03 -0.08 -0.04 2.34 2.29 2ronA12 LEU 172 H -0.18 0.17 0.10 -0.55 8.37 7.92 2ronA12 LEU 172 HA -0.02 0.24 0.78 -0.75 4.35 4.59 2ronA12 LEU 172 HB2 -0.23 0.06 0.03 -0.04 1.64 1.46 2ronA12 LEU 172 HB3 -0.17 -0.17 0.16 -0.04 1.64 1.42 2ronA12 LEU 172 HG -0.18 0.18 -0.34 -0.04 1.64 1.26 2ronA12 LEU 172 HD13 -0.09 -0.00 -0.01 -0.04 0.93 0.79 2ronA12 LEU 172 HD23 0.02 0.03 -0.04 -0.04 0.89 0.86 2ronA12 TYR 173 H 0.08 0.19 0.11 -0.55 8.29 8.13 2ronA12 TYR 173 HA -0.03 0.08 0.39 -0.75 4.56 4.25 2ronA12 TYR 173 HB2 -0.01 0.01 0.10 -0.04 3.06 3.11 2ronA12 TYR 173 HB3 -0.01 0.02 0.11 -0.04 2.98 3.05 2ronA12 TYR 173 HD2 -0.01 0.00 -0.08 -0.04 7.15 7.02 2ronA12 TYR 173 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 2ronA12 ASP 174 H -0.62 0.03 -0.38 -0.55 8.40 6.88 2ronA12 ASP 174 HA -0.17 0.12 0.78 -0.75 4.63 4.61 2ronA12 ASP 174 HB2 -0.22 0.07 0.04 -0.04 2.71 2.57 2ronA12 ASP 174 HB3 -0.58 -0.00 0.03 -0.04 2.70 2.11 2ronA12 LEU 175 H -0.06 0.23 0.07 -0.55 8.37 8.07 2ronA12 LEU 175 HA -0.09 0.25 0.80 -0.75 4.35 4.55 2ronA12 LEU 175 HB2 -0.10 0.01 0.10 -0.04 1.64 1.61 2ronA12 LEU 175 HB3 -0.10 0.06 -0.19 -0.04 1.64 1.37 2ronA12 LEU 175 HG -0.04 -0.01 -0.19 -0.04 1.64 1.36 2ronA12 LEU 175 HD13 -0.06 -0.01 -0.03 -0.04 0.93 0.79 2ronA12 LEU 175 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 2ronA12 ALA 176 H -0.02 -0.03 0.01 -0.55 8.40 7.81 2ronA12 ALA 176 HA 0.06 0.14 0.63 -0.75 4.34 4.42 2ronA12 ALA 176 HB3 0.09 0.01 0.14 -0.04 1.41 1.60 2ronA12 GLN 177 H 0.10 0.36 0.10 -0.55 8.47 8.48 2ronA12 GLN 177 HA 0.05 0.03 0.31 -0.75 4.36 4.00 2ronA12 GLN 177 HB2 0.02 0.13 -0.28 -0.04 2.15 1.97 2ronA12 GLN 177 HB3 0.01 -0.01 0.21 -0.04 2.02 2.19 2ronA12 GLN 177 HG2 0.01 -0.02 -0.01 -0.04 2.40 2.34 2ronA12 GLN 177 HG3 0.03 0.03 0.04 -0.04 2.39 2.45 2ronA12 GLN 177 HE21 0.02 0.05 -0.16 -0.04 6.97 6.85 2ronA12 GLN 177 HE22 0.05 -0.03 -0.10 -0.04 7.69 7.57 2ronA12 ILE 178 H 0.04 0.09 -0.04 -0.55 8.25 7.79 2ronA12 ILE 178 HA 0.00 0.16 0.76 -0.75 4.18 4.35 2ronA12 ILE 178 HB -0.03 -0.01 -0.05 -0.04 1.89 1.76 2ronA12 ILE 178 HG12 -0.02 0.05 -0.17 -0.04 1.49 1.31 2ronA12 ILE 178 HG13 -0.01 0.12 -1.03 -0.04 1.21 0.25 2ronA12 ILE 178 HG23 -0.04 -0.02 -0.17 -0.04 0.93 0.66 2ronA12 ILE 178 HD13 -0.06 0.01 -0.09 -0.04 0.88 0.70 2ronA12 GLN 179 H 0.00 0.28 0.03 -0.55 8.47 8.23 2ronA12 GLN 179 HA 0.01 -0.04 0.37 -0.75 4.36 3.94 2ronA12 GLN 179 HB2 0.02 0.09 -0.10 -0.04 2.15 2.12 2ronA12 GLN 179 HB3 0.02 0.01 -0.38 -0.04 2.02 1.62 2ronA12 GLN 179 HG2 0.02 -0.13 -0.41 -0.04 2.40 1.84 2ronA12 GLN 179 HG3 0.02 0.01 -0.00 -0.04 2.39 2.37 2ronA12 GLN 179 HE21 0.01 -0.08 -0.09 -0.04 6.97 6.77 2ronA12 GLN 179 HE22 0.00 0.01 -0.03 -0.04 7.69 7.63 2ronA12 SER 180 H 0.02 0.07 0.11 -0.55 8.46 8.12 2ronA12 SER 180 HA 0.03 0.08 0.49 -0.75 4.49 4.34 2ronA12 SER 180 HB2 0.01 -0.09 -0.35 -0.04 3.95 3.48 2ronA12 SER 180 HB3 0.02 0.02 0.00 -0.04 3.93 3.93 2ronA12 PRO 181 HA 0.06 0.12 0.40 -0.51 4.44 4.51 2ronA12 PRO 181 HB2 0.20 0.20 0.16 -0.04 2.28 2.80 2ronA12 PRO 181 HB3 0.08 0.06 0.15 -0.04 2.02 2.28 2ronA12 PRO 181 HG2 -0.01 -0.02 -0.06 -0.04 2.03 1.90 2ronA12 PRO 181 HG3 0.02 0.11 0.04 -0.04 2.03 2.15 2ronA12 PRO 181 HD2 0.00 -0.13 0.12 -0.04 3.68 3.63 2ronA12 PRO 181 HD3 0.02 0.19 0.09 -0.04 3.65 3.91 2ronA12 VAL 182 H 0.13 0.30 0.09 -0.55 8.24 8.21 2ronA12 VAL 182 HA 0.11 0.13 0.99 -0.75 4.13 4.61 2ronA12 VAL 182 HB 0.04 -0.11 0.14 -0.04 2.12 2.15 2ronA12 VAL 182 HG13 0.07 0.04 -0.10 -0.04 0.97 0.94 2ronA12 VAL 182 HG23 0.08 0.03 -0.17 -0.04 0.95 0.85 2ronA12 HIS 183 H 0.09 0.47 0.19 -0.55 8.41 8.61 2ronA12 HIS 183 HA -0.07 0.36 1.01 -0.75 4.63 5.18 2ronA12 HIS 183 HB2 -0.03 -0.09 0.03 -0.04 3.26 3.13 2ronA12 HIS 183 HB3 0.01 -0.03 -0.01 -0.04 3.20 3.13 2ronA12 HIS 183 HD2 -0.08 -0.05 -0.02 -0.04 6.97 6.77 2ronA12 HIS 183 HE1 0.03 0.14 -0.01 -0.04 7.75 7.86 2ronA12 VAL 184 H -0.20 0.39 0.32 -0.55 8.24 8.19 2ronA12 VAL 184 HA -0.45 0.05 1.14 -0.75 4.13 4.12 2ronA12 VAL 184 HB -0.37 -0.06 0.13 -0.04 2.12 1.78 2ronA12 VAL 184 HG13 -0.26 0.03 -0.17 -0.04 0.97 0.53 2ronA12 VAL 184 HG23 -0.55 0.01 -0.21 -0.04 0.95 0.16 2ronA12 PHE 185 H -0.46 0.49 0.38 -0.55 8.34 8.19 2ronA12 PHE 185 HA 0.03 0.13 0.98 -0.75 4.62 5.00 2ronA12 PHE 185 HB2 -0.03 -0.08 0.13 -0.04 3.15 3.14 2ronA12 PHE 185 HB3 0.02 -0.02 0.06 -0.04 3.06 3.07 2ronA12 PHE 185 HD2 0.06 0.01 -0.17 -0.04 7.28 7.14 2ronA12 PHE 185 HE2 -0.01 0.03 -0.05 -0.04 7.38 7.31 2ronA12 PHE 185 HZ 0.02 0.01 -0.01 -0.04 7.32 7.29 2ronA12 ASN 186 H 0.13 0.32 0.24 -0.55 8.53 8.69 2ronA12 ASN 186 HA 0.12 0.11 0.81 -0.75 4.76 5.05 2ronA12 ASN 186 HB2 0.09 0.06 -0.08 -0.04 2.88 2.91 2ronA12 ASN 186 HB3 0.09 0.21 0.05 -0.04 2.79 3.10 2ronA12 ASN 186 HD21 0.13 0.00 -0.15 -0.04 7.03 6.97 2ronA12 ASN 186 HD22 0.09 -0.07 -0.12 -0.04 7.74 7.60 2ronA12 GLY 187 H 0.10 0.50 0.25 -0.55 8.43 8.74 2ronA12 GLY 187 HA2 0.08 -0.01 0.36 -0.51 4.01 3.93 2ronA12 GLY 187 HA3 0.04 0.10 1.06 -0.51 4.01 4.70 2ronA12 LEU 188 H -0.03 0.30 0.18 -0.55 8.37 8.27 2ronA12 LEU 188 HA -0.08 0.10 0.33 -0.75 4.35 3.94 2ronA12 LEU 188 HB2 -0.12 0.03 0.18 -0.04 1.64 1.69 2ronA12 LEU 188 HB3 -0.12 0.04 -0.07 -0.04 1.64 1.45 2ronA12 LEU 188 HG -0.12 0.06 0.05 -0.04 1.64 1.58 2ronA12 LEU 188 HD13 -0.13 -0.03 0.04 -0.04 0.93 0.77 2ronA12 LEU 188 HD23 -0.07 0.08 -0.48 -0.04 0.89 0.37 2ronA12 ASP 189 H -0.01 0.18 -0.38 -0.55 8.40 7.64 2ronA12 ASP 189 HA -0.17 -0.20 0.52 -0.75 4.63 4.03 2ronA12 ASP 189 HB2 -0.05 0.02 0.08 -0.04 2.71 2.72 2ronA12 ASP 189 HB3 0.04 0.05 0.06 -0.04 2.70 2.81 2ronA12 ASP 190 H -0.04 0.05 -0.56 -0.55 8.40 7.30 2ronA12 ASP 190 HA -0.01 0.09 0.57 -0.75 4.63 4.52 2ronA12 ASP 190 HB2 -0.05 -0.04 0.10 -0.04 2.71 2.68 2ronA12 ASP 190 HB3 -0.05 0.02 0.02 -0.04 2.70 2.65 2ronA12 LYS 191 H -0.07 0.14 0.05 -0.55 8.42 7.99 2ronA12 LYS 191 HA -0.04 0.11 0.88 -0.75 4.32 4.51 2ronA12 LYS 191 HB2 -0.04 0.07 0.02 -0.04 1.87 1.88 2ronA12 LYS 191 HB3 -0.07 0.07 0.00 -0.04 1.79 1.75 2ronA12 LYS 191 HG2 -0.03 -0.35 0.04 -0.04 1.46 1.08 2ronA12 LYS 191 HG3 -0.01 0.03 0.12 -0.04 1.46 1.56 2ronA12 LYS 191 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 2ronA12 LYS 191 HD3 -0.03 0.13 -0.03 -0.04 1.68 1.70 2ronA12 LYS 191 HE2 0.04 -0.23 -0.10 -0.04 2.99 2.66 2ronA12 LYS 191 HE3 0.04 0.04 -0.04 -0.04 2.99 2.99 2ronA12 LYS 192 H -0.04 -0.00 0.18 -0.55 8.42 8.01 2ronA12 LYS 192 HA -0.09 0.36 0.95 -0.75 4.32 4.79 2ronA12 LYS 192 HB2 -0.06 0.05 -0.07 -0.04 1.87 1.75 2ronA12 LYS 192 HB3 -0.02 -0.06 0.09 -0.04 1.79 1.75 2ronA12 LYS 192 HG2 -0.03 -0.01 -0.13 -0.04 1.46 1.25 2ronA12 LYS 192 HG3 -0.09 0.06 -0.02 -0.04 1.46 1.38 2ronA12 LYS 192 HD2 -0.06 0.09 -0.08 -0.04 1.69 1.60 2ronA12 LYS 192 HD3 -0.07 0.03 -0.12 -0.04 1.68 1.48 2ronA12 LYS 192 HE2 -0.01 0.05 -0.05 -0.04 2.99 2.94 2ronA12 LYS 192 HE3 -0.01 -0.12 -0.04 -0.04 2.99 2.78 2ronA12 CYS 193 H -0.00 0.10 0.17 -0.55 8.50 8.22 2ronA12 CYS 193 HA 0.02 0.15 0.37 -0.75 4.58 4.37 2ronA12 CYS 193 HB2 0.10 -0.04 0.06 -0.04 2.97 3.05 2ronA12 CYS 193 HB3 0.25 0.07 0.05 -0.04 2.97 3.30 2ronA12 ILE 194 H -0.06 -0.04 -0.67 -0.55 8.25 6.94 2ronA12 ILE 194 HA -0.14 0.05 0.30 -0.75 4.18 3.62 2ronA12 ILE 194 HB -0.08 -0.05 -0.03 -0.04 1.89 1.69 2ronA12 ILE 194 HG12 -0.21 -0.02 -0.26 -0.04 1.49 0.96 2ronA12 ILE 194 HG13 -0.13 -0.01 -0.06 -0.04 1.21 0.97 2ronA12 ILE 194 HG23 -0.13 -0.00 -0.27 -0.04 0.93 0.48 2ronA12 ILE 194 HD13 -0.18 0.03 -0.12 -0.04 0.88 0.57 2ronA12 ARG 195 H -0.17 0.36 -0.26 -0.55 8.46 7.83 2ronA12 ARG 195 HA -0.34 0.11 0.37 -0.75 4.34 3.72 2ronA12 ARG 195 HB2 -0.29 0.06 -0.06 -0.04 1.90 1.57 2ronA12 ARG 195 HB3 -0.21 0.00 -0.02 -0.04 1.80 1.53 2ronA12 ARG 195 HG2 -0.15 0.01 -0.07 -0.04 1.67 1.42 2ronA12 ARG 195 HG3 -0.17 0.05 0.03 -0.04 1.67 1.54 2ronA12 ARG 195 HD2 -0.35 -0.03 -0.63 -0.04 3.22 2.17 2ronA12 ARG 195 HD3 -0.28 0.02 -0.23 -0.04 3.22 2.68 2ronA12 ASP 196 H -0.18 0.21 -0.26 -0.55 8.40 7.61 2ronA12 ASP 196 HA -0.37 0.12 0.33 -0.75 4.63 3.96 2ronA12 ASP 196 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 2ronA12 ASP 196 HB3 0.01 0.04 0.09 -0.04 2.70 2.80 2ronA12 ALA 197 H -0.36 0.48 -0.22 -0.55 8.40 7.76 2ronA12 ALA 197 HA -0.24 0.15 0.59 -0.75 4.34 4.09 2ronA12 ALA 197 HB3 -0.87 0.02 0.05 -0.04 1.41 0.57 2ronA12 GLU 198 H -0.36 0.48 -0.04 -0.55 8.60 8.13 2ronA12 GLU 198 HA -0.27 0.06 0.49 -0.75 4.29 3.82 2ronA12 GLU 198 HB2 -0.35 0.22 0.12 -0.04 2.09 2.04 2ronA12 GLU 198 HB3 -0.40 -0.03 0.09 -0.04 1.99 1.60 2ronA12 GLU 198 HG2 -0.24 -0.04 -0.01 -0.04 2.34 2.00 2ronA12 GLU 198 HG3 -0.22 -0.01 0.00 -0.04 2.34 2.06 2ronA12 GLY 199 H -0.45 -0.03 -0.92 -0.55 8.43 6.49 2ronA12 GLY 199 HA2 -0.47 0.17 0.92 -0.51 4.01 4.12 2ronA12 GLY 199 HA3 -0.72 0.15 0.28 -0.51 4.01 3.21 2ronA12 TRP 200 H -0.44 0.27 -0.04 -0.55 7.97 7.21 2ronA12 TRP 200 HA -0.59 0.15 0.83 -0.75 4.62 4.26 2ronA12 TRP 200 HB2 -0.66 0.14 0.19 -0.04 3.23 2.87 2ronA12 TRP 200 HB3 -1.94 -0.03 0.15 -0.04 3.23 1.36 2ronA12 TRP 200 HD1 -0.24 -0.03 0.09 -0.04 7.22 7.00 2ronA12 TRP 200 HE1 -0.03 -0.06 -0.02 -0.04 10.20 10.05 2ronA12 TRP 200 HE3 -0.23 -0.08 0.04 -0.04 7.59 7.27 2ronA12 TRP 200 HZ2 0.13 -0.01 -0.06 -0.04 7.44 7.47 2ronA12 TRP 200 HZ3 0.07 0.08 -0.12 -0.04 7.13 7.12 2ronA12 TRP 200 HH2 0.24 0.03 -0.06 -0.04 7.19 7.36 2ronA12 LYS 201 H -0.24 0.21 -0.15 -0.55 8.42 7.68 2ronA12 LYS 201 HA -0.15 0.03 0.38 -0.75 4.32 3.82 2ronA12 LYS 201 HB2 -0.08 -0.03 0.05 -0.04 1.87 1.77 2ronA12 LYS 201 HB3 -0.15 0.18 0.19 -0.04 1.79 1.97 2ronA12 LYS 201 HG2 -0.18 -0.05 -0.01 -0.04 1.46 1.18 2ronA12 LYS 201 HG3 -0.18 -0.13 -0.27 -0.04 1.46 0.84 2ronA12 LYS 201 HD2 -0.10 0.02 -0.13 -0.04 1.69 1.45 2ronA12 LYS 201 HD3 -0.06 0.06 -0.53 -0.04 1.68 1.11 2ronA12 LYS 201 HE2 -0.03 0.04 -0.06 -0.04 2.99 2.90 2ronA12 LYS 201 HE3 -0.03 -0.00 -0.06 -0.04 2.99 2.85 2ronA12 LYS 202 H -0.10 0.06 -0.65 -0.55 8.42 7.18 2ronA12 LYS 202 HA 0.06 0.17 0.80 -0.75 4.32 4.59 2ronA12 LYS 202 HB2 0.04 0.11 -0.13 -0.04 1.87 1.84 2ronA12 LYS 202 HB3 -0.01 -0.04 -0.22 -0.04 1.79 1.49 2ronA12 LYS 202 HG2 -0.06 -0.03 -0.11 -0.04 1.46 1.22 2ronA12 LYS 202 HG3 0.00 0.01 -0.04 -0.04 1.46 1.39 2ronA12 LYS 202 HD2 0.03 0.03 0.02 -0.04 1.69 1.74 2ronA12 LYS 202 HD3 -0.01 0.16 -0.03 -0.04 1.68 1.75 2ronA12 LYS 202 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2ronA12 LYS 202 HE3 0.04 -0.09 -0.00 -0.04 2.99 2.89 2ronA12 TRP 203 H -0.01 0.02 -0.25 -0.55 7.97 7.18 2ronA12 TRP 203 HA 0.32 0.03 0.36 -0.75 4.62 4.58 2ronA12 TRP 203 HB2 0.05 0.05 -0.38 -0.04 3.23 2.92 2ronA12 TRP 203 HB3 0.03 -0.04 0.24 -0.04 3.23 3.43 2ronA12 TRP 203 HD1 0.03 -0.02 -0.09 -0.04 7.22 7.10 2ronA12 TRP 203 HE1 -0.00 -0.06 -0.01 -0.04 10.20 10.08 2ronA12 TRP 203 HE3 -0.06 0.03 0.04 -0.04 7.59 7.56 2ronA12 TRP 203 HZ2 -0.16 -0.04 0.00 -0.04 7.44 7.20 2ronA12 TRP 203 HZ3 -1.28 0.01 -0.00 -0.04 7.13 5.81 2ronA12 TRP 203 HH2 -0.64 -0.03 0.01 -0.04 7.19 6.48 2ronA12 ALA 204 H 0.20 -0.03 -0.46 -0.55 8.40 7.56 2ronA12 ALA 204 HA 0.13 0.04 0.74 -0.75 4.34 4.49 2ronA12 ALA 204 HB3 0.05 -0.04 0.08 -0.04 1.41 1.45 2ronA12 LYS 205 H 0.05 0.20 0.08 -0.55 8.42 8.19 2ronA12 LYS 205 HA -0.08 0.12 0.91 -0.75 4.32 4.51 2ronA12 LYS 205 HB2 -0.07 -0.02 0.13 -0.04 1.87 1.87 2ronA12 LYS 205 HB3 -0.43 0.07 0.04 -0.04 1.79 1.44 2ronA12 LYS 205 HG2 -0.25 -0.02 -0.08 -0.04 1.46 1.07 2ronA12 LYS 205 HG3 0.11 0.12 -0.35 -0.04 1.46 1.29 2ronA12 LYS 205 HD2 0.38 -0.03 -0.28 -0.04 1.69 1.72 2ronA12 LYS 205 HD3 0.11 0.02 -0.12 -0.04 1.68 1.65 2ronA12 LYS 205 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.90 2ronA12 LYS 205 HE3 -0.00 -0.04 -0.04 -0.04 2.99 2.86 2ronA12 ASP 206 H 0.05 0.13 -0.01 -0.55 8.40 8.02 2ronA12 ASP 206 HA 0.03 -0.19 0.42 -0.75 4.63 4.14 2ronA12 ASP 206 HB2 0.09 0.25 -0.03 -0.04 2.71 2.98 2ronA12 ASP 206 HB3 0.01 -0.03 -0.01 -0.04 2.70 2.63 2ronA12 ILE 207 H 0.07 0.08 0.07 -0.55 8.25 7.91 2ronA12 ILE 207 HA 0.09 0.05 0.36 -0.75 4.18 3.93 2ronA12 ILE 207 HB 0.06 0.02 0.18 -0.04 1.89 2.11 2ronA12 ILE 207 HG12 0.06 -0.00 0.04 -0.04 1.49 1.54 2ronA12 ILE 207 HG13 0.09 -0.01 0.07 -0.04 1.21 1.32 2ronA12 ILE 207 HG23 0.08 0.02 -0.09 -0.04 0.93 0.91 2ronA12 ILE 207 HD13 0.06 -0.02 0.06 -0.04 0.88 0.94 2ronA12 THR 208 H 0.13 0.08 -0.54 -0.55 8.28 7.40 2ronA12 THR 208 HA 0.20 0.21 0.80 -0.75 4.39 4.84 2ronA12 THR 208 HB 0.11 -0.13 0.10 -0.04 4.32 4.35 2ronA12 THR 208 HG23 0.14 -0.00 -0.17 -0.04 1.22 1.15 2ronA12 PHE 209 H 0.49 0.28 0.02 -0.55 8.34 8.57 2ronA12 PHE 209 HA -0.19 0.46 1.10 -0.75 4.62 5.23 2ronA12 PHE 209 HB2 -0.14 -0.02 0.11 -0.04 3.15 3.06 2ronA12 PHE 209 HB3 0.03 0.00 -0.02 -0.04 3.06 3.02 2ronA12 PHE 209 HD2 0.09 0.01 -0.01 -0.04 7.28 7.33 2ronA12 PHE 209 HE2 0.25 -0.01 -0.03 -0.04 7.38 7.55 2ronA12 PHE 209 HZ 0.16 -0.01 -0.03 -0.04 7.32 7.40 2ronA12 HIS 210 H -0.36 0.24 0.31 -0.55 8.41 8.05 2ronA12 HIS 210 HA -0.51 0.14 0.75 -0.75 4.63 4.25 2ronA12 HIS 210 HB2 -0.23 0.02 -0.29 -0.04 3.26 2.72 2ronA12 HIS 210 HB3 -0.25 -0.05 0.03 -0.04 3.20 2.88 2ronA12 HIS 210 HD2 0.02 -0.07 -0.07 -0.04 6.97 6.80 2ronA12 HIS 210 HE1 0.23 0.01 0.01 -0.04 7.75 7.95 2ronA12 GLN 211 H -0.51 0.23 0.17 -0.55 8.47 7.82 2ronA12 GLN 211 HA 0.01 0.36 1.07 -0.75 4.36 5.04 2ronA12 GLN 211 HB2 -0.10 0.02 0.08 -0.04 2.15 2.11 2ronA12 GLN 211 HB3 -0.04 -0.06 -0.07 -0.04 2.02 1.80 2ronA12 GLN 211 HG2 0.24 -0.01 -0.07 -0.04 2.40 2.52 2ronA12 GLN 211 HG3 0.10 -0.05 -0.29 -0.04 2.39 2.11 2ronA12 GLN 211 HE21 0.08 0.02 -0.04 -0.04 6.97 6.98 2ronA12 GLN 211 HE22 0.22 0.00 -0.08 -0.04 7.69 7.80 2ronA12 PHE 212 H 0.07 0.31 0.11 -0.55 8.34 8.28 2ronA12 PHE 212 HA -0.14 0.17 0.87 -0.75 4.62 4.76 2ronA12 PHE 212 HB2 -0.04 0.10 -0.11 -0.04 3.15 3.06 2ronA12 PHE 212 HB3 -0.09 -0.09 0.20 -0.04 3.06 3.05 2ronA12 PHE 212 HD2 -0.15 0.03 -0.01 -0.04 7.28 7.11 2ronA12 PHE 212 HE2 -0.38 0.00 -0.04 -0.04 7.38 6.92 2ronA12 PHE 212 HZ -0.57 -0.02 0.00 -0.04 7.32 6.69 2ronA12 ASP 213 H -0.43 0.21 0.06 -0.55 8.40 7.70 2ronA12 ASP 213 HA -0.23 0.40 0.87 -0.75 4.63 4.91 2ronA12 ASP 213 HB2 -0.17 0.10 -0.02 -0.04 2.71 2.58 2ronA12 ASP 213 HB3 -0.16 -0.05 -0.08 -0.04 2.70 2.36 2ronA12 GLY 214 H -0.23 0.24 -0.05 -0.55 8.43 7.85 2ronA12 GLY 214 HA2 -0.32 0.14 0.64 -0.51 4.01 3.96 2ronA12 GLY 214 HA3 -0.29 -0.06 0.35 -0.51 4.01 3.51 2ronA12 GLY 215 H -0.31 0.13 0.16 -0.55 8.43 7.86 2ronA12 GLY 215 HA2 -0.14 -0.10 0.28 -0.51 4.01 3.54 2ronA12 GLY 215 HA3 -0.15 0.19 0.79 -0.51 4.01 4.34 2ronA12 HIS 216 H -0.08 0.33 0.37 -0.55 8.41 8.49 2ronA12 HIS 216 HA -0.02 0.23 0.78 -0.75 4.63 4.87 2ronA12 HIS 216 HB2 -0.04 0.01 0.01 -0.04 3.26 3.20 2ronA12 HIS 216 HB3 -0.05 -0.02 0.14 -0.04 3.20 3.23 2ronA12 HIS 216 HD2 0.01 0.11 -0.01 -0.04 6.97 7.03 2ronA12 HIS 216 HE1 0.04 -0.03 -0.04 -0.04 7.75 7.67 2ronA12 MET 217 H -0.01 0.08 0.19 -0.55 8.47 8.18 2ronA12 MET 217 HA -0.08 0.15 0.38 -0.75 4.52 4.22 2ronA12 MET 217 HB2 -0.01 0.27 0.27 -0.04 2.15 2.64 2ronA12 MET 217 HB3 0.02 -0.40 0.10 -0.04 2.03 1.72 2ronA12 MET 217 HG2 0.02 -0.02 0.08 -0.04 2.63 2.67 2ronA12 MET 217 HG3 0.05 -0.16 0.15 -0.04 2.56 2.55 2ronA12 MET 217 HE3 -0.09 0.00 -0.18 -0.04 2.10 1.79 2ronA12 PHE 218 H 0.00 0.13 0.16 -0.55 8.34 8.07 2ronA12 PHE 218 HA 0.02 0.20 0.38 -0.75 4.62 4.46 2ronA12 PHE 218 HB2 0.00 -0.10 0.14 -0.04 3.15 3.15 2ronA12 PHE 218 HB3 0.00 0.06 0.01 -0.04 3.06 3.09 2ronA12 PHE 218 HD2 0.01 -0.02 0.07 -0.04 7.28 7.29 2ronA12 PHE 218 HE2 0.00 -0.04 0.02 -0.04 7.38 7.33 2ronA12 PHE 218 HZ 0.00 0.05 -0.04 -0.04 7.32 7.30 2ronA12 LEU 219 H 0.12 -0.09 -0.41 -0.55 8.37 7.44 2ronA12 LEU 219 HA 0.08 0.24 0.81 -0.75 4.35 4.72 2ronA12 LEU 219 HB2 0.06 -0.09 0.07 -0.04 1.64 1.63 2ronA12 LEU 219 HB3 0.04 0.06 -0.07 -0.04 1.64 1.62 2ronA12 LEU 219 HG 0.03 0.01 -0.01 -0.04 1.64 1.63 2ronA12 LEU 219 HD13 0.03 0.02 0.02 -0.04 0.93 0.95 2ronA12 LEU 219 HD23 0.06 0.03 -0.18 -0.04 0.89 0.76 2ronA12 LEU 220 H 0.04 -0.10 -0.11 -0.55 8.37 7.65 2ronA12 LEU 220 HA 0.02 0.06 0.29 -0.75 4.35 3.97 2ronA12 LEU 220 HB2 0.00 -0.13 -0.06 -0.04 1.64 1.41 2ronA12 LEU 220 HB3 -0.01 0.17 -0.12 -0.04 1.64 1.64 2ronA12 LEU 220 HG 0.01 -0.14 0.09 -0.04 1.64 1.56 2ronA12 LEU 220 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 2ronA12 LEU 220 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 2ronA12 SER 221 H 0.05 0.53 -0.57 -0.55 8.46 7.93 2ronA12 SER 221 HA 0.08 0.15 0.35 -0.75 4.49 4.31 2ronA12 SER 221 HB2 0.05 0.16 -0.10 -0.04 3.95 4.03 2ronA12 SER 221 HB3 0.05 -0.04 -0.12 -0.04 3.93 3.78 2ronA12 GLN 222 H 0.07 0.07 -0.44 -0.55 8.47 7.62 2ronA12 GLN 222 HA 0.04 0.04 0.39 -0.75 4.36 4.08 2ronA12 GLN 222 HB2 0.05 0.03 0.25 -0.04 2.15 2.45 2ronA12 GLN 222 HB3 0.04 -0.07 0.02 -0.04 2.02 1.97 2ronA12 GLN 222 HG2 0.08 0.00 0.08 -0.04 2.40 2.52 2ronA12 GLN 222 HG3 0.07 0.02 0.15 -0.04 2.39 2.59 2ronA12 GLN 222 HE21 0.06 0.02 0.03 -0.04 6.97 7.04 2ronA12 GLN 222 HE22 0.03 -0.02 0.02 -0.04 7.69 7.68 2ronA12 THR 223 H 0.04 0.55 -0.06 -0.55 8.28 8.26 2ronA12 THR 223 HA 0.02 0.03 0.57 -0.75 4.39 4.26 2ronA12 THR 223 HB 0.02 -0.03 0.18 -0.04 4.32 4.46 2ronA12 THR 223 HG23 0.02 -0.07 0.05 -0.04 1.22 1.18 2ronA12 GLU 224 H 0.03 0.34 0.27 -0.55 8.60 8.69 2ronA12 GLU 224 HA 0.03 0.19 0.40 -0.75 4.29 4.16 2ronA12 GLU 224 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 2ronA12 GLU 224 HB3 0.03 0.15 0.15 -0.04 1.99 2.27 2ronA12 GLU 224 HG2 0.02 -0.01 0.18 -0.04 2.34 2.48 2ronA12 GLU 224 HG3 0.02 -0.03 -0.10 -0.04 2.34 2.19 2ronA12 GLU 225 H 0.02 0.05 -0.25 -0.55 8.60 7.88 2ronA12 GLU 225 HA 0.02 0.11 0.37 -0.75 4.29 4.03 2ronA12 GLU 225 HB2 0.02 0.02 0.10 -0.04 2.09 2.18 2ronA12 GLU 225 HB3 0.02 -0.08 0.07 -0.04 1.99 1.96 2ronA12 GLU 225 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 2ronA12 GLU 225 HG3 0.02 0.02 -0.09 -0.04 2.34 2.25 2ronA12 VAL 226 H 0.02 0.10 -0.12 -0.55 8.24 7.70 2ronA12 VAL 226 HA 0.03 0.04 0.35 -0.75 4.13 3.79 2ronA12 VAL 226 HB 0.02 0.15 0.07 -0.04 2.12 2.32 2ronA12 VAL 226 HG13 0.02 -0.01 -0.02 -0.04 0.97 0.91 2ronA12 VAL 226 HG23 0.02 -0.01 0.04 -0.04 0.95 0.96 2ronA12 ALA 227 H 0.03 0.32 -0.36 -0.55 8.40 7.84 2ronA12 ALA 227 HA 0.02 0.03 0.42 -0.75 4.34 4.06 2ronA12 ALA 227 HB3 0.04 0.06 0.15 -0.04 1.41 1.62 2ronA12 GLU 228 H 0.04 0.59 0.06 -0.55 8.60 8.74 2ronA12 GLU 228 HA 0.08 -0.01 0.40 -0.75 4.29 4.00 2ronA12 GLU 228 HB2 0.02 0.04 0.17 -0.04 2.09 2.28 2ronA12 GLU 228 HB3 0.03 0.07 0.10 -0.04 1.99 2.15 2ronA12 GLU 228 HG2 0.01 -0.01 0.02 -0.04 2.34 2.31 2ronA12 GLU 228 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.27 2ronA12 ARG 229 H 0.05 0.44 -0.46 -0.55 8.46 7.94 2ronA12 ARG 229 HA 0.06 -0.00 0.41 -0.75 4.34 4.06 2ronA12 ARG 229 HB2 0.04 0.07 0.08 -0.04 1.90 2.04 2ronA12 ARG 229 HB3 0.04 0.08 0.14 -0.04 1.80 2.02 2ronA12 ARG 229 HG2 0.04 -0.05 -0.03 -0.04 1.67 1.59 2ronA12 ARG 229 HG3 0.05 -0.01 0.00 -0.04 1.67 1.67 2ronA12 ARG 229 HD2 0.04 0.01 0.00 -0.04 3.22 3.23 2ronA12 ARG 229 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 2ronA12 ILE 230 H 0.05 0.67 0.06 -0.55 8.25 8.47 2ronA12 ILE 230 HA 0.03 -0.02 0.42 -0.75 4.18 3.85 2ronA12 ILE 230 HB -0.01 0.19 0.21 -0.04 1.89 2.23 2ronA12 ILE 230 HG12 0.01 0.26 0.11 -0.04 1.49 1.83 2ronA12 ILE 230 HG13 -0.03 -0.10 -0.03 -0.04 1.21 1.02 2ronA12 ILE 230 HG23 -0.11 -0.00 -0.07 -0.04 0.93 0.71 2ronA12 ILE 230 HD13 0.01 -0.03 -0.02 -0.04 0.88 0.79 2ronA12 PHE 231 H 0.17 0.58 -0.00 -0.55 8.34 8.53 2ronA12 PHE 231 HA 0.03 0.01 0.41 -0.75 4.62 4.32 2ronA12 PHE 231 HB2 0.02 0.11 0.13 -0.04 3.15 3.37 2ronA12 PHE 231 HB3 0.07 0.05 0.08 -0.04 3.06 3.22 2ronA12 PHE 231 HD2 0.13 0.06 -0.11 -0.04 7.28 7.33 2ronA12 PHE 231 HE2 0.31 -0.01 -0.06 -0.04 7.38 7.57 2ronA12 PHE 231 HZ 0.47 -0.14 0.01 -0.04 7.32 7.62 2ronA12 ALA 232 H 0.22 0.61 -0.19 -0.55 8.40 8.50 2ronA12 ALA 232 HA 0.22 -0.02 0.38 -0.75 4.34 4.16 2ronA12 ALA 232 HB3 0.10 0.04 0.13 -0.04 1.41 1.64 2ronA12 ILE 233 H 0.11 0.55 -0.02 -0.55 8.25 8.34 2ronA12 ILE 233 HA 0.11 0.06 0.38 -0.75 4.18 3.97 2ronA12 ILE 233 HB 0.08 -0.02 0.11 -0.04 1.89 2.02 2ronA12 ILE 233 HG12 0.08 -0.05 -0.01 -0.04 1.49 1.47 2ronA12 ILE 233 HG13 0.10 -0.00 -0.11 -0.04 1.21 1.16 2ronA12 ILE 233 HG23 0.06 0.05 0.08 -0.04 0.93 1.07 2ronA12 ILE 233 HD13 0.11 0.00 -0.02 -0.04 0.88 0.94 2ronA12 LEU 234 H 0.10 0.49 -0.36 -0.55 8.37 8.05 2ronA12 LEU 234 HA 0.04 0.04 0.51 -0.75 4.35 4.18 2ronA12 LEU 234 HB2 -0.03 0.10 0.27 -0.04 1.64 1.94 2ronA12 LEU 234 HB3 0.15 -0.13 0.08 -0.04 1.64 1.71 2ronA12 LEU 234 HG -0.08 0.12 0.03 -0.04 1.64 1.67 2ronA12 LEU 234 HD13 -0.57 -0.09 -0.03 -0.04 0.93 0.20 2ronA12 LEU 234 HD23 -0.09 -0.07 0.12 -0.04 0.89 0.82 2ronA12 ASN 235 H 0.21 0.52 -0.20 -0.55 8.53 8.52 2ronA12 ASN 235 HA 0.19 0.14 0.83 -0.75 4.76 5.16 2ronA12 ASN 235 HB2 0.36 -0.16 0.07 -0.04 2.88 3.11 2ronA12 ASN 235 HB3 0.28 0.11 0.10 -0.04 2.79 3.24 2ronA12 ASN 235 HD21 0.20 -0.01 0.00 -0.04 7.03 7.18 2ronA12 ASN 235 HD22 0.11 -0.00 0.08 -0.04 7.74 7.90 2ronA12 GLN 236 H 0.15 0.25 -0.12 -0.55 8.47 8.21 2ronA12 GLN 236 HA 0.08 0.09 0.86 -0.75 4.36 4.63 2ronA12 GLN 236 HB2 0.10 -0.00 0.01 -0.04 2.15 2.22 2ronA12 GLN 236 HB3 0.07 0.02 0.11 -0.04 2.02 2.18 2ronA12 GLN 236 HG2 0.11 -0.02 -0.15 -0.04 2.40 2.30 2ronA12 GLN 236 HG3 0.08 -0.10 -0.07 -0.04 2.39 2.27 2ronA12 GLN 236 HE21 0.07 -0.03 -0.07 -0.04 6.97 6.91 2ronA12 GLN 236 HE22 0.04 -0.04 -0.04 -0.04 7.69 7.62 2ronA12 HIS 237 H 0.20 0.08 -0.31 -0.55 8.41 7.83 2ronA12 HIS 237 HA 0.06 -0.02 0.41 -0.75 4.63 4.33 2ronA12 HIS 237 HB2 0.02 -0.02 0.16 -0.04 3.26 3.38 2ronA12 HIS 237 HB3 0.05 0.02 0.12 -0.04 3.20 3.35 2ronA12 HIS 237 HD2 0.16 -0.02 0.02 -0.04 6.97 7.09 2ronA12 HIS 237 HE1 0.17 -0.04 -0.05 -0.04 7.75 7.78 2ronA12 PRO 238 HA -0.42 0.05 0.40 -0.51 4.44 3.96 2ronA12 PRO 238 HB2 -0.09 0.01 -0.06 -0.04 2.28 2.10 2ronA12 PRO 238 HB3 -0.15 0.02 0.07 -0.04 2.02 1.91 2ronA12 PRO 238 HG2 0.00 0.02 0.00 -0.04 2.03 2.02 2ronA12 PRO 238 HG3 0.07 0.02 0.05 -0.04 2.03 2.13 2ronA12 PRO 238 HD2 0.12 0.02 -0.29 -0.04 3.68 3.49 2ronA12 PRO 238 HD3 0.21 0.11 0.06 -0.04 3.65 3.99 2ronA12 ILE 239 H -0.02 0.04 -0.36 -0.55 8.25 7.36 2ronA12 ILE 239 HA -0.03 -0.04 0.46 -0.75 4.18 3.83 2ronA12 ILE 239 HB 0.03 0.02 0.12 -0.04 1.89 2.01 2ronA12 ILE 239 HG12 -0.01 -0.03 0.02 -0.04 1.49 1.43 2ronA12 ILE 239 HG13 0.00 -0.03 0.04 -0.04 1.21 1.18 2ronA12 ILE 239 HG23 0.01 -0.03 -0.09 -0.04 0.93 0.77 2ronA12 ILE 239 HD13 0.03 0.05 0.06 -0.04 0.88 0.98 2ronA12 ILE 240 H -0.01 0.08 0.23 -0.55 8.25 8.00 2ronA12 ILE 240 HA 0.01 0.24 0.95 -0.75 4.18 4.63 2ronA12 ILE 240 HB -0.01 0.12 -0.01 -0.04 1.89 1.96 2ronA12 ILE 240 HG12 0.01 -0.04 -0.12 -0.04 1.49 1.29 2ronA12 ILE 240 HG13 0.01 0.02 0.13 -0.04 1.21 1.33 2ronA12 ILE 240 HG23 -0.01 -0.03 -0.02 -0.04 0.93 0.83 2ronA12 ILE 240 HD13 0.01 -0.02 -0.01 -0.04 0.88 0.82 2ronA12 GLN 241 H 0.01 0.27 0.19 -0.55 8.47 8.40 2ronA12 GLN 241 HA 0.01 0.10 0.62 -0.75 4.36 4.33 2ronA12 GLN 241 HB2 0.01 0.05 0.01 -0.04 2.15 2.18 2ronA12 GLN 241 HB3 0.01 0.05 -0.07 -0.04 2.02 1.97 2ronA12 GLN 241 HG2 0.02 0.03 -0.27 -0.04 2.40 2.13 2ronA12 GLN 241 HG3 0.02 0.00 -0.05 -0.04 2.39 2.32 2ronA12 GLN 241 HE21 0.03 0.02 -0.06 -0.04 6.97 6.92 2ronA12 GLN 241 HE22 0.03 -0.06 -0.06 -0.04 7.69 7.56 2ronA12 PRO 242 HA 0.01 0.12 0.27 -0.51 4.44 4.33 2ronA12 PRO 242 HB2 0.01 0.02 0.08 -0.04 2.28 2.34 2ronA12 PRO 242 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2ronA12 PRO 242 HG2 0.01 0.03 0.06 -0.04 2.03 2.09 2ronA12 PRO 242 HG3 0.00 0.04 0.06 -0.04 2.03 2.10 2ronA12 PRO 242 HD2 0.01 0.12 0.18 -0.04 3.68 3.94 2ronA12 PRO 242 HD3 0.00 0.15 0.13 -0.04 3.65 3.90