============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 2 0.840 -18.517 25.859 19.295 -99.200 -91.000 PHE 10 1.000 -33.772 12.069 11.983 -99.200 -91.000 PHE 13 1.000 -28.733 6.657 11.226 -99.200 -91.000 PHE 55 1.000 -29.743 0.934 -1.145 -99.200 -91.000 PHE 59 1.000 -32.923 -3.183 0.319 -99.200 -91.000 PHE 75 1.000 -32.708 15.597 -6.063 -99.200 -91.000 PHE 89 1.000 -16.674 17.454 -0.587 -99.200 -91.000 HIS 92 0.900 -14.386 13.527 -5.553 -99.200 -91.000 HIS 96 0.900 -12.531 13.790 -9.598 -99.200 -91.000 TYR 127 0.840 -4.409 13.068 -4.562 -99.200 -91.000 TYR 131 0.840 -8.135 9.912 -5.053 -99.200 -91.000 HIS 146 0.900 6.908 34.102 -8.575 -99.200 -91.000 PHE 147 1.000 -2.110 28.957 -8.860 -99.200 -91.000 PHE 178 1.000 3.595 51.533 1.545 -99.200 -91.000 TRP 185 1.040 0.068 42.791 -4.191 -99.200 -91.000 TRP6 185 1.020 1.066 42.400 -2.101 -99.200 -91.000 PHE 192 1.000 4.587 38.888 -3.040 -99.200 -91.000 HIS 203 0.900 4.278 38.233 12.456 -99.200 -91.000 PHE 208 1.000 -3.143 40.060 6.570 -99.200 -91.000 TYR 211 0.840 -0.855 46.879 3.057 -99.200 -91.000 PHE 217 1.000 -6.301 52.811 -0.789 -99.200 -91.000 TYR 248 0.840 -12.075 31.879 0.621 -99.200 -91.000 PHE 249 1.000 -14.957 28.189 2.403 -99.200 -91.000 TYR 254 0.840 -22.886 39.011 -3.428 -99.200 -91.000 TYR 255 0.840 -18.180 38.789 -5.658 -99.200 -91.000 HIS 284 0.900 -24.913 33.701 12.102 -99.200 -91.000 PHE 286 1.000 -24.797 35.555 0.916 -99.200 -91.000 PHE 290 1.000 -21.349 39.592 0.159 -99.200 -91.000 TYR 295 0.840 -34.613 29.775 2.801 -99.200 -91.000 TYR 306 0.840 -28.791 22.886 -7.454 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1alaA1 LYS 3 HA 0.06 -0.03 0.10 -0.75 4.32 3.70 1alaA1 LYS 3 HB2 0.05 0.01 0.08 -0.04 1.87 1.97 1alaA1 LYS 3 HB3 0.06 -0.01 0.04 -0.04 1.79 1.84 1alaA1 LYS 3 HG2 0.04 -0.01 0.06 -0.04 1.46 1.50 1alaA1 LYS 3 HG3 0.05 -0.02 0.15 -0.04 1.46 1.60 1alaA1 LYS 3 HD2 0.04 0.01 0.06 -0.04 1.69 1.76 1alaA1 LYS 3 HD3 0.03 0.00 0.05 -0.04 1.68 1.73 1alaA1 LYS 3 HE2 0.03 -0.03 0.05 -0.04 2.99 3.00 1alaA1 LYS 3 HE3 0.04 -0.03 0.06 -0.04 2.99 3.01 1alaA1 TYR 4 H 0.15 0.57 0.07 -0.55 8.29 8.54 1alaA1 TYR 4 HA 0.02 0.03 0.66 -0.75 4.56 4.52 1alaA1 TYR 4 HB2 0.02 -0.01 0.08 -0.04 3.06 3.10 1alaA1 TYR 4 HB3 0.02 0.00 0.16 -0.04 2.98 3.12 1alaA1 TYR 4 HD2 0.02 -0.03 -0.00 -0.04 7.15 7.09 1alaA1 TYR 4 HE2 0.01 -0.05 0.00 -0.04 6.85 6.77 1alaA1 THR 5 H -0.25 0.16 0.10 -0.55 8.28 7.74 1alaA1 THR 5 HA -0.09 -0.02 0.65 -0.75 4.39 4.17 1alaA1 THR 5 HB -0.10 -0.02 0.11 -0.04 4.32 4.27 1alaA1 THR 5 HG23 -0.12 0.13 -0.08 -0.04 1.22 1.12 1alaA1 ARG 6 H -0.11 0.04 0.26 -0.55 8.46 8.10 1alaA1 ARG 6 HA -0.18 0.18 0.78 -0.75 4.34 4.37 1alaA1 ARG 6 HB2 -0.02 -0.06 0.06 -0.04 1.90 1.83 1alaA1 ARG 6 HB3 -0.03 0.10 -0.01 -0.04 1.80 1.82 1alaA1 ARG 6 HG2 0.04 0.01 0.05 -0.04 1.67 1.73 1alaA1 ARG 6 HG3 0.09 0.02 -0.09 -0.04 1.67 1.65 1alaA1 ARG 6 HD2 0.12 -0.00 -0.03 -0.04 3.22 3.27 1alaA1 ARG 6 HD3 0.06 -0.03 -0.03 -0.04 3.22 3.18 1alaA1 GLY 7 H -0.07 0.21 0.06 -0.55 8.43 8.09 1alaA1 GLY 7 HA2 -0.08 -0.16 0.64 -0.51 4.01 3.89 1alaA1 GLY 7 HA3 -0.07 0.09 0.12 -0.51 4.01 3.64 1alaA1 THR 8 H -0.06 0.40 0.31 -0.55 8.28 8.38 1alaA1 THR 8 HA -0.03 0.12 0.79 -0.75 4.39 4.51 1alaA1 THR 8 HB -0.03 0.10 0.04 -0.04 4.32 4.39 1alaA1 THR 8 HG23 -0.05 -0.03 -0.10 -0.04 1.22 1.00 1alaA1 VAL 9 H -0.05 0.27 0.16 -0.55 8.24 8.08 1alaA1 VAL 9 HA -0.01 0.28 1.07 -0.75 4.13 4.72 1alaA1 VAL 9 HB -0.02 0.23 0.05 -0.04 2.12 2.33 1alaA1 VAL 9 HG13 -0.06 -0.02 -0.05 -0.04 0.97 0.80 1alaA1 VAL 9 HG23 -0.03 0.01 -0.30 -0.04 0.95 0.59 1alaA1 THR 10 H 0.00 0.28 0.07 -0.55 8.28 8.08 1alaA1 THR 10 HA -0.02 0.15 0.93 -0.75 4.39 4.70 1alaA1 THR 10 HB -0.01 -0.07 0.11 -0.04 4.32 4.32 1alaA1 THR 10 HG23 -0.00 0.00 -0.16 -0.04 1.22 1.02 1alaA1 ALA 11 H -0.02 0.12 0.15 -0.55 8.40 8.11 1alaA1 ALA 11 HA -0.04 -0.15 0.51 -0.75 4.34 3.90 1alaA1 ALA 11 HB3 -0.04 0.02 0.12 -0.04 1.41 1.46 1alaA1 PHE 12 H 0.07 -0.06 0.30 -0.55 8.34 8.09 1alaA1 PHE 12 HA -0.01 0.17 0.62 -0.75 4.62 4.64 1alaA1 PHE 12 HB2 -0.03 0.53 0.33 -0.04 3.15 3.93 1alaA1 PHE 12 HB3 -0.04 -0.22 0.09 -0.04 3.06 2.85 1alaA1 PHE 12 HD2 0.11 -0.01 -0.22 -0.04 7.28 7.11 1alaA1 PHE 12 HE2 0.06 0.07 -0.15 -0.04 7.38 7.33 1alaA1 PHE 12 HZ 0.05 -0.02 -0.11 -0.04 7.32 7.21 1alaA1 SER 13 H -1.24 0.34 0.16 -0.55 8.46 7.18 1alaA1 SER 13 HA -0.09 -0.19 0.54 -0.75 4.49 3.99 1alaA1 SER 13 HB2 -0.04 0.00 0.08 -0.04 3.95 3.95 1alaA1 SER 13 HB3 -0.16 0.05 -0.30 -0.04 3.93 3.48 1alaA1 PRO 14 HA 0.03 -0.01 0.46 -0.51 4.44 4.41 1alaA1 PRO 14 HB2 0.05 0.04 -0.00 -0.04 2.28 2.32 1alaA1 PRO 14 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 1alaA1 PRO 14 HG2 0.08 0.00 0.14 -0.04 2.03 2.21 1alaA1 PRO 14 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1alaA1 PRO 14 HD2 -0.07 0.12 0.31 -0.04 3.68 4.00 1alaA1 PRO 14 HD3 -0.09 0.12 0.23 -0.04 3.65 3.87 1alaA1 PHE 15 H 0.26 0.19 0.19 -0.55 8.34 8.42 1alaA1 PHE 15 HA 0.28 0.08 0.52 -0.75 4.62 4.74 1alaA1 PHE 15 HB2 0.17 0.30 0.09 -0.04 3.15 3.67 1alaA1 PHE 15 HB3 0.08 -0.01 0.14 -0.04 3.06 3.23 1alaA1 PHE 15 HD2 0.10 0.07 -0.05 -0.04 7.28 7.35 1alaA1 PHE 15 HE2 0.02 0.06 -0.06 -0.04 7.38 7.36 1alaA1 PHE 15 HZ 0.03 0.12 -0.02 -0.04 7.32 7.40 1alaA1 ASP 16 H -0.23 0.22 0.06 -0.55 8.40 7.90 1alaA1 ASP 16 HA -0.35 0.15 0.75 -0.75 4.63 4.42 1alaA1 ASP 16 HB2 -0.06 0.17 -0.13 -0.04 2.71 2.65 1alaA1 ASP 16 HB3 -0.07 0.05 0.14 -0.04 2.70 2.77 1alaA1 ALA 17 H -0.88 0.29 0.05 -0.55 8.40 7.31 1alaA1 ALA 17 HA -0.30 0.07 0.34 -0.75 4.34 3.70 1alaA1 ALA 17 HB3 -0.20 0.08 -0.02 -0.04 1.41 1.22 1alaA1 ARG 18 H -0.16 0.12 -0.14 -0.55 8.46 7.73 1alaA1 ARG 18 HA -0.04 0.10 0.41 -0.75 4.34 4.05 1alaA1 ARG 18 HB2 -0.07 -0.03 0.05 -0.04 1.90 1.81 1alaA1 ARG 18 HB3 -0.06 0.09 -0.04 -0.04 1.80 1.75 1alaA1 ARG 18 HG2 -0.07 0.02 0.03 -0.04 1.67 1.61 1alaA1 ARG 18 HG3 -0.07 -0.03 0.04 -0.04 1.67 1.57 1alaA1 ARG 18 HD2 -0.06 0.00 0.00 -0.04 3.22 3.13 1alaA1 ARG 18 HD3 -0.07 0.03 -0.01 -0.04 3.22 3.13 1alaA1 ALA 19 H -0.09 0.08 -0.18 -0.55 8.40 7.66 1alaA1 ALA 19 HA 0.00 0.08 0.57 -0.75 4.34 4.24 1alaA1 ALA 19 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 1alaA1 ASP 20 H -0.07 0.58 -0.07 -0.55 8.40 8.29 1alaA1 ASP 20 HA 0.02 0.08 0.42 -0.75 4.63 4.40 1alaA1 ASP 20 HB2 0.02 -0.01 0.07 -0.04 2.71 2.75 1alaA1 ASP 20 HB3 0.07 -0.02 -0.07 -0.04 2.70 2.65 1alaA1 ALA 21 H 0.07 0.58 -0.04 -0.55 8.40 8.47 1alaA1 ALA 21 HA 0.31 0.01 0.49 -0.75 4.34 4.39 1alaA1 ALA 21 HB3 0.22 0.03 0.09 -0.04 1.41 1.70 1alaA1 GLU 22 H 0.13 0.42 -0.28 -0.55 8.60 8.32 1alaA1 GLU 22 HA 0.31 0.09 0.56 -0.75 4.29 4.50 1alaA1 GLU 22 HB2 0.07 0.04 0.03 -0.04 2.09 2.19 1alaA1 GLU 22 HB3 0.12 -0.02 0.04 -0.04 1.99 2.08 1alaA1 GLU 22 HG2 0.11 -0.06 0.02 -0.04 2.34 2.37 1alaA1 GLU 22 HG3 0.05 0.70 0.21 -0.04 2.34 3.25 1alaA1 ALA 23 H 0.08 0.38 -0.22 -0.55 8.40 8.09 1alaA1 ALA 23 HA 0.04 0.07 0.57 -0.75 4.34 4.26 1alaA1 ALA 23 HB3 0.03 0.04 0.09 -0.04 1.41 1.54 1alaA1 LEU 24 H 0.13 0.32 -0.22 -0.55 8.37 8.04 1alaA1 LEU 24 HA 0.05 0.05 0.50 -0.75 4.35 4.19 1alaA1 LEU 24 HB2 0.21 0.06 0.13 -0.04 1.64 2.00 1alaA1 LEU 24 HB3 0.05 -0.01 -0.05 -0.04 1.64 1.59 1alaA1 LEU 24 HG 0.05 0.16 0.01 -0.04 1.64 1.82 1alaA1 LEU 24 HD13 -0.01 -0.02 -0.08 -0.04 0.93 0.78 1alaA1 LEU 24 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 1alaA1 ARG 25 H 0.16 0.41 -0.13 -0.55 8.46 8.35 1alaA1 ARG 25 HA 0.08 0.03 0.34 -0.75 4.34 4.04 1alaA1 ARG 25 HB2 -0.69 0.06 0.11 -0.04 1.90 1.34 1alaA1 ARG 25 HB3 -0.27 0.11 0.04 -0.04 1.80 1.65 1alaA1 ARG 25 HG2 -1.28 0.01 -0.07 -0.04 1.67 0.29 1alaA1 ARG 25 HG3 -0.41 -0.00 -0.32 -0.04 1.67 0.90 1alaA1 ARG 25 HD2 -0.35 -0.04 0.03 -0.04 3.22 2.82 1alaA1 ARG 25 HD3 -1.42 -0.01 -0.03 -0.04 3.22 1.72 1alaA1 LYS 26 H -0.02 0.27 -0.31 -0.55 8.42 7.80 1alaA1 LYS 26 HA -0.05 0.09 0.56 -0.75 4.32 4.16 1alaA1 LYS 26 HB2 0.01 0.06 -0.02 -0.04 1.87 1.88 1alaA1 LYS 26 HB3 -0.01 -0.02 -0.07 -0.04 1.79 1.65 1alaA1 LYS 26 HG2 -0.03 -0.04 0.08 -0.04 1.46 1.43 1alaA1 LYS 26 HG3 0.01 0.20 0.19 -0.04 1.46 1.82 1alaA1 LYS 26 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 1alaA1 LYS 26 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.63 1alaA1 LYS 26 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1alaA1 LYS 26 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1alaA1 ALA 27 H 0.02 0.25 -0.40 -0.55 8.40 7.72 1alaA1 ALA 27 HA 0.01 0.00 0.46 -0.75 4.34 4.06 1alaA1 ALA 27 HB3 0.03 0.07 0.16 -0.04 1.41 1.63 1alaA1 MET 28 H 0.01 0.13 -0.59 -0.55 8.47 7.48 1alaA1 MET 28 HA 0.02 0.13 0.64 -0.75 4.52 4.55 1alaA1 MET 28 HB2 0.03 -0.07 -0.08 -0.04 2.15 1.99 1alaA1 MET 28 HB3 0.04 0.03 0.09 -0.04 2.03 2.15 1alaA1 MET 28 HG2 0.04 -0.03 -0.09 -0.04 2.63 2.51 1alaA1 MET 28 HG3 0.02 0.04 -0.01 -0.04 2.56 2.57 1alaA1 MET 28 HE3 -0.02 -0.02 -0.17 -0.04 2.10 1.85 1alaA1 LYS 29 H -0.02 0.18 -0.22 -0.55 8.42 7.81 1alaA1 LYS 29 HA -0.04 -0.11 0.44 -0.75 4.32 3.86 1alaA1 LYS 29 HB2 -0.09 0.53 0.30 -0.04 1.87 2.57 1alaA1 LYS 29 HB3 -0.05 -0.03 0.14 -0.04 1.79 1.82 1alaA1 LYS 29 HG2 -0.05 -0.06 0.00 -0.04 1.46 1.31 1alaA1 LYS 29 HG3 -0.11 -0.04 0.02 -0.04 1.46 1.29 1alaA1 LYS 29 HD2 -0.08 -0.02 -0.03 -0.04 1.69 1.52 1alaA1 LYS 29 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.51 1alaA1 LYS 29 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.85 1alaA1 LYS 29 HE3 -0.05 -0.01 -0.02 -0.04 2.99 2.87 1alaA1 GLY 30 H -0.02 0.02 0.21 -0.55 8.43 8.09 1alaA1 GLY 30 HA2 -0.01 -0.07 0.32 -0.51 4.01 3.74 1alaA1 GLY 30 HA3 -0.01 0.09 0.61 -0.51 4.01 4.19 1alaA1 MET 31 H -0.00 0.04 0.14 -0.55 8.47 8.10 1alaA1 MET 31 HA -0.00 -0.05 0.52 -0.75 4.52 4.24 1alaA1 MET 31 HB2 -0.00 -0.04 0.19 -0.04 2.15 2.25 1alaA1 MET 31 HB3 -0.00 0.00 0.10 -0.04 2.03 2.09 1alaA1 MET 31 HG2 -0.00 0.01 0.07 -0.04 2.63 2.66 1alaA1 MET 31 HG3 -0.00 -0.01 0.05 -0.04 2.56 2.56 1alaA1 MET 31 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.02 1alaA1 GLY 32 H 0.00 0.09 0.22 -0.55 8.43 8.20 1alaA1 GLY 32 HA2 0.00 -0.04 0.35 -0.51 4.01 3.82 1alaA1 GLY 32 HA3 0.00 0.06 0.63 -0.51 4.01 4.19 1alaA1 THR 33 H 0.01 0.14 0.20 -0.55 8.28 8.08 1alaA1 THR 33 HA 0.02 0.48 0.77 -0.75 4.39 4.90 1alaA1 THR 33 HB 0.04 -0.19 -0.09 -0.04 4.32 4.04 1alaA1 THR 33 HG23 0.06 -0.02 -0.19 -0.04 1.22 1.03 1alaA1 ASP 34 H 0.02 0.86 0.20 -0.55 8.40 8.94 1alaA1 ASP 34 HA 0.01 0.08 0.79 -0.75 4.63 4.75 1alaA1 ASP 34 HB2 0.01 0.13 0.10 -0.04 2.71 2.91 1alaA1 ASP 34 HB3 0.02 0.07 0.30 -0.04 2.70 3.04 1alaA1 GLU 35 H 0.01 0.36 -0.05 -0.55 8.60 8.38 1alaA1 GLU 35 HA 0.17 0.10 0.19 -0.75 4.29 3.99 1alaA1 GLU 35 HB2 -0.16 -0.01 0.02 -0.04 2.09 1.91 1alaA1 GLU 35 HB3 -0.29 -0.04 -0.03 -0.04 1.99 1.58 1alaA1 GLU 35 HG2 -0.36 -0.07 0.01 -0.04 2.34 1.89 1alaA1 GLU 35 HG3 0.18 0.04 -0.02 -0.04 2.34 2.51 1alaA1 GLU 36 H 0.00 0.09 -0.30 -0.55 8.60 7.85 1alaA1 GLU 36 HA 0.04 0.10 0.60 -0.75 4.29 4.28 1alaA1 GLU 36 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.05 1alaA1 GLU 36 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 1alaA1 GLU 36 HG2 0.02 0.00 -0.08 -0.04 2.34 2.24 1alaA1 GLU 36 HG3 0.00 0.00 -0.01 -0.04 2.34 2.30 1alaA1 THR 37 H 0.03 0.23 -0.09 -0.55 8.28 7.90 1alaA1 THR 37 HA 0.02 0.05 0.46 -0.75 4.39 4.17 1alaA1 THR 37 HB 0.03 0.08 0.14 -0.04 4.32 4.52 1alaA1 THR 37 HG23 0.02 0.03 -0.11 -0.04 1.22 1.11 1alaA1 ILE 38 H 0.06 0.32 -0.25 -0.55 8.25 7.83 1alaA1 ILE 38 HA 0.02 0.02 0.31 -0.75 4.18 3.77 1alaA1 ILE 38 HB 0.17 0.12 0.09 -0.04 1.89 2.24 1alaA1 ILE 38 HG12 0.03 -0.03 -0.01 -0.04 1.49 1.44 1alaA1 ILE 38 HG13 0.07 0.17 -0.06 -0.04 1.21 1.35 1alaA1 ILE 38 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1alaA1 ILE 38 HD13 0.04 0.00 -0.14 -0.04 0.88 0.74 1alaA1 LEU 39 H 0.17 0.46 -0.11 -0.55 8.37 8.34 1alaA1 LEU 39 HA 0.04 0.01 0.37 -0.75 4.35 4.01 1alaA1 LEU 39 HB2 0.20 -0.03 0.05 -0.04 1.64 1.81 1alaA1 LEU 39 HB3 0.44 0.01 0.10 -0.04 1.64 2.15 1alaA1 LEU 39 HG 0.09 0.10 0.09 -0.04 1.64 1.88 1alaA1 LEU 39 HD13 0.06 -0.00 -0.31 -0.04 0.93 0.64 1alaA1 LEU 39 HD23 0.10 0.02 -0.06 -0.04 0.89 0.91 1alaA1 LYS 40 H 0.04 0.43 -0.28 -0.55 8.42 8.05 1alaA1 LYS 40 HA 0.01 0.05 0.36 -0.75 4.32 3.99 1alaA1 LYS 40 HB2 -0.01 0.03 -0.02 -0.04 1.87 1.83 1alaA1 LYS 40 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.69 1alaA1 LYS 40 HG2 0.02 0.30 0.05 -0.04 1.46 1.78 1alaA1 LYS 40 HG3 0.01 -0.06 -0.04 -0.04 1.46 1.34 1alaA1 LYS 40 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 1alaA1 LYS 40 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 1alaA1 LYS 40 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.89 1alaA1 LYS 40 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.90 1alaA1 ILE 41 H -0.02 0.55 -0.08 -0.55 8.25 8.15 1alaA1 ILE 41 HA -0.12 0.03 0.51 -0.75 4.18 3.85 1alaA1 ILE 41 HB -0.02 0.09 0.15 -0.04 1.89 2.07 1alaA1 ILE 41 HG12 -0.08 -0.04 -0.01 -0.04 1.49 1.31 1alaA1 ILE 41 HG13 -0.03 0.05 0.03 -0.04 1.21 1.21 1alaA1 ILE 41 HG23 -0.01 -0.02 -0.10 -0.04 0.93 0.75 1alaA1 ILE 41 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.77 1alaA1 LEU 42 H -0.03 0.60 0.04 -0.55 8.37 8.43 1alaA1 LEU 42 HA -0.05 -0.03 0.26 -0.75 4.35 3.78 1alaA1 LEU 42 HB2 -0.06 0.09 0.04 -0.04 1.64 1.67 1alaA1 LEU 42 HB3 -0.07 -0.01 -0.08 -0.04 1.64 1.45 1alaA1 LEU 42 HG -0.07 0.00 -0.04 -0.04 1.64 1.50 1alaA1 LEU 42 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.79 1alaA1 LEU 42 HD23 -0.11 -0.02 -0.07 -0.04 0.89 0.66 1alaA1 THR 43 H -0.02 0.49 -0.37 -0.55 8.28 7.83 1alaA1 THR 43 HA -0.03 0.19 0.85 -0.75 4.39 4.64 1alaA1 THR 43 HB -0.01 -0.03 0.01 -0.04 4.32 4.24 1alaA1 THR 43 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.11 1alaA1 SER 44 H -0.05 0.39 -0.26 -0.55 8.46 7.99 1alaA1 SER 44 HA 0.02 0.20 0.85 -0.75 4.49 4.82 1alaA1 SER 44 HB2 0.11 -0.10 0.16 -0.04 3.95 4.07 1alaA1 SER 44 HB3 0.02 -0.01 0.00 -0.04 3.93 3.90 1alaA1 ARG 45 H -0.06 0.34 -0.07 -0.55 8.46 8.12 1alaA1 ARG 45 HA -0.04 -0.05 0.76 -0.75 4.34 4.26 1alaA1 ARG 45 HB2 -0.07 0.14 -0.01 -0.04 1.90 1.92 1alaA1 ARG 45 HB3 -0.13 -0.07 -0.04 -0.04 1.80 1.53 1alaA1 ARG 45 HG2 0.05 -0.06 -0.12 -0.04 1.67 1.50 1alaA1 ARG 45 HG3 -0.16 -0.12 0.01 -0.04 1.67 1.36 1alaA1 ARG 45 HD2 -0.36 0.10 -0.26 -0.04 3.22 2.66 1alaA1 ARG 45 HD3 -0.20 0.26 -0.14 -0.04 3.22 3.09 1alaA1 ASN 46 H -0.11 -0.09 0.11 -0.55 8.53 7.89 1alaA1 ASN 46 HA -0.06 0.30 0.49 -0.75 4.76 4.74 1alaA1 ASN 46 HB2 -0.06 -0.02 0.09 -0.04 2.88 2.85 1alaA1 ASN 46 HB3 -0.05 0.20 -0.32 -0.04 2.79 2.58 1alaA1 ASN 46 HD21 -0.07 0.00 0.04 -0.04 7.03 6.97 1alaA1 ASN 46 HD22 -0.05 0.13 -0.02 -0.04 7.74 7.76 1alaA1 ASN 47 H -0.07 0.20 0.13 -0.55 8.53 8.25 1alaA1 ASN 47 HA -0.05 0.19 0.51 -0.75 4.76 4.66 1alaA1 ASN 47 HB2 -0.07 0.19 0.14 -0.04 2.88 3.10 1alaA1 ASN 47 HB3 -0.06 -0.08 0.19 -0.04 2.79 2.81 1alaA1 ASN 47 HD21 -0.01 0.45 0.05 -0.04 7.03 7.48 1alaA1 ASN 47 HD22 -0.05 0.16 0.04 -0.04 7.74 7.85 1alaA1 ALA 48 H -0.06 0.14 -0.03 -0.55 8.40 7.90 1alaA1 ALA 48 HA -0.02 0.09 0.46 -0.75 4.34 4.11 1alaA1 ALA 48 HB3 -0.05 0.01 0.06 -0.04 1.41 1.39 1alaA1 GLN 49 H -0.15 0.08 -0.29 -0.55 8.47 7.56 1alaA1 GLN 49 HA -0.34 0.03 0.47 -0.75 4.36 3.77 1alaA1 GLN 49 HB2 -0.30 0.13 0.12 -0.04 2.15 2.06 1alaA1 GLN 49 HB3 -0.81 0.03 0.02 -0.04 2.02 1.22 1alaA1 GLN 49 HG2 -1.09 0.03 0.07 -0.04 2.40 1.37 1alaA1 GLN 49 HG3 -0.34 -0.05 0.07 -0.04 2.39 2.02 1alaA1 GLN 49 HE21 -0.08 0.49 0.20 -0.04 6.97 7.54 1alaA1 GLN 49 HE22 -0.38 -0.02 0.08 -0.04 7.69 7.33 1alaA1 ARG 50 H -0.08 0.53 -0.19 -0.55 8.46 8.17 1alaA1 ARG 50 HA 0.02 -0.02 0.30 -0.75 4.34 3.88 1alaA1 ARG 50 HB2 -0.04 0.14 0.12 -0.04 1.90 2.08 1alaA1 ARG 50 HB3 -0.03 -0.02 -0.10 -0.04 1.80 1.61 1alaA1 ARG 50 HG2 -0.04 -0.10 -0.08 -0.04 1.67 1.42 1alaA1 ARG 50 HG3 -0.05 0.02 -0.14 -0.04 1.67 1.45 1alaA1 ARG 50 HD2 -0.05 0.03 -0.15 -0.04 3.22 3.01 1alaA1 ARG 50 HD3 -0.05 -0.09 -0.29 -0.04 3.22 2.75 1alaA1 GLN 51 H -0.01 0.49 -0.26 -0.55 8.47 8.14 1alaA1 GLN 51 HA 0.01 0.04 0.52 -0.75 4.36 4.18 1alaA1 GLN 51 HB2 0.01 0.12 0.19 -0.04 2.15 2.43 1alaA1 GLN 51 HB3 0.01 -0.05 0.12 -0.04 2.02 2.07 1alaA1 GLN 51 HG2 -0.01 0.39 0.03 -0.04 2.40 2.77 1alaA1 GLN 51 HG3 -0.00 -0.14 0.03 -0.04 2.39 2.24 1alaA1 GLN 51 HE21 -0.02 0.42 -0.12 -0.04 6.97 7.21 1alaA1 GLN 51 HE22 -0.02 0.09 -0.03 -0.04 7.69 7.69 1alaA1 GLU 52 H 0.09 0.46 -0.29 -0.55 8.60 8.31 1alaA1 GLU 52 HA 0.10 0.04 0.51 -0.75 4.29 4.19 1alaA1 GLU 52 HB2 0.37 0.24 0.24 -0.04 2.09 2.89 1alaA1 GLU 52 HB3 0.27 -0.13 0.07 -0.04 1.99 2.16 1alaA1 GLU 52 HG2 0.09 -0.03 0.01 -0.04 2.34 2.37 1alaA1 GLU 52 HG3 0.11 0.12 0.03 -0.04 2.34 2.55 1alaA1 ILE 53 H 0.17 0.50 -0.08 -0.55 8.25 8.30 1alaA1 ILE 53 HA 0.13 0.03 0.56 -0.75 4.18 4.14 1alaA1 ILE 53 HB 0.10 0.21 0.15 -0.04 1.89 2.31 1alaA1 ILE 53 HG12 0.19 -0.06 0.01 -0.04 1.49 1.59 1alaA1 ILE 53 HG13 0.50 0.04 -0.03 -0.04 1.21 1.68 1alaA1 ILE 53 HG23 0.09 -0.01 -0.15 -0.04 0.93 0.82 1alaA1 ILE 53 HD13 0.15 0.01 -0.15 -0.04 0.88 0.85 1alaA1 ALA 54 H 0.06 0.46 -0.19 -0.55 8.40 8.19 1alaA1 ALA 54 HA 0.01 -0.03 0.45 -0.75 4.34 4.02 1alaA1 ALA 54 HB3 0.00 0.04 0.14 -0.04 1.41 1.56 1alaA1 SER 55 H 0.07 0.35 -0.27 -0.55 8.46 8.06 1alaA1 SER 55 HA 0.06 0.08 0.40 -0.75 4.49 4.28 1alaA1 SER 55 HB2 0.06 0.08 0.16 -0.04 3.95 4.21 1alaA1 SER 55 HB3 0.04 -0.02 -0.18 -0.04 3.93 3.73 1alaA1 ALA 56 H 0.08 0.38 -0.22 -0.55 8.40 8.09 1alaA1 ALA 56 HA -0.00 0.07 0.48 -0.75 4.34 4.13 1alaA1 ALA 56 HB3 0.02 0.03 0.02 -0.04 1.41 1.43 1alaA1 PHE 57 H 0.24 0.53 -0.20 -0.55 8.34 8.36 1alaA1 PHE 57 HA 0.16 0.01 0.41 -0.75 4.62 4.43 1alaA1 PHE 57 HB2 0.10 0.05 0.16 -0.04 3.15 3.42 1alaA1 PHE 57 HB3 0.08 0.08 0.16 -0.04 3.06 3.34 1alaA1 PHE 57 HD2 0.13 0.10 -0.15 -0.04 7.28 7.31 1alaA1 PHE 57 HE2 0.01 -0.05 -0.31 -0.04 7.38 6.99 1alaA1 PHE 57 HZ -0.05 0.05 -0.14 -0.04 7.32 7.14 1alaA1 LYS 58 H 0.20 0.41 -0.25 -0.55 8.42 8.23 1alaA1 LYS 58 HA 0.17 0.10 0.61 -0.75 4.32 4.44 1alaA1 LYS 58 HB2 0.14 -0.01 0.17 -0.04 1.87 2.13 1alaA1 LYS 58 HB3 0.08 0.06 0.16 -0.04 1.79 2.05 1alaA1 LYS 58 HG2 0.04 0.01 -0.13 -0.04 1.46 1.34 1alaA1 LYS 58 HG3 0.07 -0.05 -0.02 -0.04 1.46 1.42 1alaA1 LYS 58 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.67 1alaA1 LYS 58 HD3 0.04 -0.00 -0.06 -0.04 1.68 1.62 1alaA1 LYS 58 HE2 0.08 -0.02 -0.24 -0.04 2.99 2.77 1alaA1 LYS 58 HE3 0.10 0.05 0.03 -0.04 2.99 3.13 1alaA1 THR 59 H -0.00 0.32 -0.23 -0.55 8.28 7.82 1alaA1 THR 59 HA -0.04 0.05 0.47 -0.75 4.39 4.11 1alaA1 THR 59 HB -0.07 0.06 0.19 -0.04 4.32 4.45 1alaA1 THR 59 HG23 -0.07 -0.02 -0.06 -0.04 1.22 1.03 1alaA1 LEU 60 H -0.26 0.44 -0.08 -0.55 8.37 7.92 1alaA1 LEU 60 HA -0.36 0.08 0.55 -0.75 4.35 3.86 1alaA1 LEU 60 HB2 -1.12 0.01 0.14 -0.04 1.64 0.62 1alaA1 LEU 60 HB3 -1.17 -0.03 0.01 -0.04 1.64 0.41 1alaA1 LEU 60 HG -0.25 0.09 0.07 -0.04 1.64 1.50 1alaA1 LEU 60 HD13 -0.24 -0.05 -0.06 -0.04 0.93 0.54 1alaA1 LEU 60 HD23 -0.22 -0.01 -0.02 -0.04 0.89 0.60 1alaA1 PHE 61 H -0.35 0.39 0.03 -0.55 8.34 7.85 1alaA1 PHE 61 HA -0.11 0.18 0.76 -0.75 4.62 4.69 1alaA1 PHE 61 HB2 -0.42 -0.01 -0.01 -0.04 3.15 2.67 1alaA1 PHE 61 HB3 -0.21 -0.01 0.01 -0.04 3.06 2.81 1alaA1 PHE 61 HD2 -0.68 0.06 -0.02 -0.04 7.28 6.59 1alaA1 PHE 61 HE2 -0.21 0.01 -0.14 -0.04 7.38 7.00 1alaA1 PHE 61 HZ -0.12 -0.04 -0.04 -0.04 7.32 7.09 1alaA1 GLY 62 H -0.01 0.27 -0.00 -0.55 8.43 8.15 1alaA1 GLY 62 HA2 0.03 0.16 0.35 -0.51 4.01 4.04 1alaA1 GLY 62 HA3 0.03 0.04 0.34 -0.51 4.01 3.91 1alaA1 ARG 63 H 0.13 0.11 -0.04 -0.55 8.46 8.11 1alaA1 ARG 63 HA 0.12 0.20 0.80 -0.75 4.34 4.70 1alaA1 ARG 63 HB2 0.40 -0.03 -0.23 -0.04 1.90 2.00 1alaA1 ARG 63 HB3 0.14 0.03 -0.01 -0.04 1.80 1.92 1alaA1 ARG 63 HG2 0.09 0.09 -0.51 -0.04 1.67 1.31 1alaA1 ARG 63 HG3 -0.03 -0.05 -0.17 -0.04 1.67 1.37 1alaA1 ARG 63 HD2 0.02 0.10 -0.11 -0.04 3.22 3.19 1alaA1 ARG 63 HD3 -0.13 -0.02 -0.08 -0.04 3.22 2.94 1alaA1 ASP 64 H 0.14 0.20 0.08 -0.55 8.40 8.27 1alaA1 ASP 64 HA 0.12 0.15 0.79 -0.75 4.63 4.93 1alaA1 ASP 64 HB2 0.06 0.13 -0.03 -0.04 2.71 2.83 1alaA1 ASP 64 HB3 0.04 -0.02 0.14 -0.04 2.70 2.82 1alaA1 LEU 65 H -0.09 0.26 0.14 -0.55 8.37 8.13 1alaA1 LEU 65 HA -0.69 0.11 0.43 -0.75 4.35 3.44 1alaA1 LEU 65 HB2 -0.86 0.07 0.08 -0.04 1.64 0.90 1alaA1 LEU 65 HB3 -0.24 -0.02 0.15 -0.04 1.64 1.49 1alaA1 LEU 65 HG -0.29 0.01 -0.22 -0.04 1.64 1.10 1alaA1 LEU 65 HD13 -0.75 0.00 -0.04 -0.04 0.93 0.10 1alaA1 LEU 65 HD23 -0.16 0.02 -0.12 -0.04 0.89 0.59 1alaA1 VAL 66 H -0.10 0.11 -0.08 -0.55 8.24 7.63 1alaA1 VAL 66 HA -0.10 0.11 0.47 -0.75 4.13 3.86 1alaA1 VAL 66 HB -0.04 -0.00 0.06 -0.04 2.12 2.09 1alaA1 VAL 66 HG13 -0.05 0.03 -0.10 -0.04 0.97 0.80 1alaA1 VAL 66 HG23 -0.07 0.02 0.00 -0.04 0.95 0.86 1alaA1 ASP 67 H -0.03 0.07 -0.18 -0.55 8.40 7.72 1alaA1 ASP 67 HA -0.01 0.07 0.33 -0.75 4.63 4.27 1alaA1 ASP 67 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 1alaA1 ASP 67 HB3 0.02 0.08 -0.05 -0.04 2.70 2.71 1alaA1 ASP 68 H -0.03 0.32 -0.43 -0.55 8.40 7.70 1alaA1 ASP 68 HA 0.01 0.06 0.45 -0.75 4.63 4.39 1alaA1 ASP 68 HB2 -0.07 0.07 0.11 -0.04 2.71 2.78 1alaA1 ASP 68 HB3 0.02 0.00 -0.04 -0.04 2.70 2.65 1alaA1 LEU 69 H -0.09 0.54 -0.02 -0.55 8.37 8.26 1alaA1 LEU 69 HA -0.06 -0.00 0.41 -0.75 4.35 3.95 1alaA1 LEU 69 HB2 -0.09 0.09 0.18 -0.04 1.64 1.78 1alaA1 LEU 69 HB3 -0.11 -0.08 -0.06 -0.04 1.64 1.36 1alaA1 LEU 69 HG -0.16 0.23 0.03 -0.04 1.64 1.70 1alaA1 LEU 69 HD13 -0.13 -0.03 -0.15 -0.04 0.93 0.57 1alaA1 LEU 69 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.66 1alaA1 LYS 70 H -0.05 0.66 -0.15 -0.55 8.42 8.32 1alaA1 LYS 70 HA -0.03 -0.05 0.25 -0.75 4.32 3.73 1alaA1 LYS 70 HB2 -0.02 0.10 0.11 -0.04 1.87 2.02 1alaA1 LYS 70 HB3 -0.01 -0.00 -0.12 -0.04 1.79 1.62 1alaA1 LYS 70 HG2 -0.02 -0.03 -0.04 -0.04 1.46 1.33 1alaA1 LYS 70 HG3 -0.04 -0.07 -0.03 -0.04 1.46 1.28 1alaA1 LYS 70 HD2 -0.04 -0.05 -0.14 -0.04 1.69 1.43 1alaA1 LYS 70 HD3 -0.03 -0.02 -0.40 -0.04 1.68 1.19 1alaA1 LYS 70 HE2 -0.01 -0.02 -0.08 -0.04 2.99 2.84 1alaA1 LYS 70 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 1alaA1 SER 71 H -0.01 0.36 -0.28 -0.55 8.46 7.98 1alaA1 SER 71 HA 0.00 0.07 0.66 -0.75 4.49 4.47 1alaA1 SER 71 HB2 0.00 -0.08 0.08 -0.04 3.95 3.91 1alaA1 SER 71 HB3 0.00 0.25 0.18 -0.04 3.93 4.32 1alaA1 GLU 72 H -0.00 0.52 -0.06 -0.55 8.60 8.51 1alaA1 GLU 72 HA 0.02 0.11 0.72 -0.75 4.29 4.38 1alaA1 GLU 72 HB2 0.01 -0.01 0.11 -0.04 2.09 2.15 1alaA1 GLU 72 HB3 0.03 -0.13 -0.15 -0.04 1.99 1.70 1alaA1 GLU 72 HG2 0.01 0.05 0.05 -0.04 2.34 2.41 1alaA1 GLU 72 HG3 0.01 -0.13 -0.03 -0.04 2.34 2.16 1alaA1 LEU 73 H 0.01 0.89 0.09 -0.55 8.37 8.81 1alaA1 LEU 73 HA 0.10 0.05 0.75 -0.75 4.35 4.49 1alaA1 LEU 73 HB2 -0.02 0.06 -0.01 -0.04 1.64 1.63 1alaA1 LEU 73 HB3 0.15 -0.25 0.06 -0.04 1.64 1.56 1alaA1 LEU 73 HG 0.01 0.11 -0.01 -0.04 1.64 1.72 1alaA1 LEU 73 HD13 -0.25 -0.03 -0.12 -0.04 0.93 0.49 1alaA1 LEU 73 HD23 0.30 0.00 -0.15 -0.04 0.89 1.00 1alaA1 THR 74 H 0.13 0.07 0.17 -0.55 8.28 8.10 1alaA1 THR 74 HA 0.02 0.15 0.72 -0.75 4.39 4.53 1alaA1 THR 74 HB 0.04 0.11 -0.27 -0.04 4.32 4.16 1alaA1 THR 74 HG23 0.03 -0.04 -0.12 -0.04 1.22 1.06 1alaA1 GLY 75 H -0.00 0.25 0.16 -0.55 8.43 8.30 1alaA1 GLY 75 HA2 -0.03 0.15 0.37 -0.51 4.01 3.98 1alaA1 GLY 75 HA3 -0.02 0.04 0.55 -0.51 4.01 4.06 1alaA1 LYS 76 H -0.13 0.20 0.23 -0.55 8.42 8.17 1alaA1 LYS 76 HA -0.18 0.13 0.45 -0.75 4.32 3.98 1alaA1 LYS 76 HB2 -0.67 0.00 0.10 -0.04 1.87 1.26 1alaA1 LYS 76 HB3 -1.16 0.05 -0.01 -0.04 1.79 0.64 1alaA1 LYS 76 HG2 -0.41 0.02 0.02 -0.04 1.46 1.04 1alaA1 LYS 76 HG3 -0.23 0.00 0.02 -0.04 1.46 1.21 1alaA1 LYS 76 HD2 -0.28 -0.05 0.10 -0.04 1.69 1.42 1alaA1 LYS 76 HD3 -0.58 0.04 0.04 -0.04 1.68 1.14 1alaA1 LYS 76 HE2 -0.13 -0.01 0.04 -0.04 2.99 2.85 1alaA1 LYS 76 HE3 -0.10 0.03 0.05 -0.04 2.99 2.93 1alaA1 PHE 77 H 0.11 0.20 -0.03 -0.55 8.34 8.07 1alaA1 PHE 77 HA 0.12 0.09 0.49 -0.75 4.62 4.57 1alaA1 PHE 77 HB2 0.05 -0.10 0.09 -0.04 3.15 3.15 1alaA1 PHE 77 HB3 -0.00 0.18 0.12 -0.04 3.06 3.32 1alaA1 PHE 77 HD2 0.04 -0.00 -0.11 -0.04 7.28 7.16 1alaA1 PHE 77 HE2 0.00 0.06 -0.03 -0.04 7.38 7.37 1alaA1 PHE 77 HZ -0.00 0.19 0.04 -0.04 7.32 7.51 1alaA1 GLU 78 H 0.07 0.28 -0.49 -0.55 8.60 7.91 1alaA1 GLU 78 HA -0.15 0.06 0.20 -0.75 4.29 3.65 1alaA1 GLU 78 HB2 0.00 -0.03 -0.35 -0.04 2.09 1.67 1alaA1 GLU 78 HB3 -0.01 0.23 -0.29 -0.04 1.99 1.88 1alaA1 GLU 78 HG2 -0.04 0.02 -0.52 -0.04 2.34 1.75 1alaA1 GLU 78 HG3 -0.06 -0.08 -0.24 -0.04 2.34 1.92 1alaA1 THR 79 H -0.05 0.22 -0.33 -0.55 8.28 7.57 1alaA1 THR 79 HA -0.05 0.08 0.26 -0.75 4.39 3.93 1alaA1 THR 79 HB -0.05 0.06 0.04 -0.04 4.32 4.33 1alaA1 THR 79 HG23 -0.02 -0.00 -0.12 -0.04 1.22 1.04 1alaA1 LEU 80 H -0.02 0.43 -0.29 -0.55 8.37 7.94 1alaA1 LEU 80 HA 0.03 0.03 0.40 -0.75 4.35 4.07 1alaA1 LEU 80 HB2 0.21 0.05 0.15 -0.04 1.64 2.01 1alaA1 LEU 80 HB3 0.05 0.05 0.19 -0.04 1.64 1.88 1alaA1 LEU 80 HG 0.00 0.03 -0.21 -0.04 1.64 1.42 1alaA1 LEU 80 HD13 0.04 -0.01 -0.03 -0.04 0.93 0.90 1alaA1 LEU 80 HD23 0.15 -0.03 -0.02 -0.04 0.89 0.95 1alaA1 MET 81 H -0.20 0.56 -0.18 -0.55 8.47 8.10 1alaA1 MET 81 HA -0.16 0.06 0.35 -0.75 4.52 4.02 1alaA1 MET 81 HB2 -0.29 0.09 0.01 -0.04 2.15 1.93 1alaA1 MET 81 HB3 -0.24 -0.03 -0.11 -0.04 2.03 1.61 1alaA1 MET 81 HG2 -0.88 0.20 -0.00 -0.04 2.63 1.91 1alaA1 MET 81 HG3 -0.79 -0.06 -0.11 -0.04 2.56 1.56 1alaA1 MET 81 HE3 -0.14 -0.02 -0.13 -0.04 2.10 1.77 1alaA1 VAL 82 H -0.11 0.59 -0.23 -0.55 8.24 7.93 1alaA1 VAL 82 HA -0.08 -0.02 0.54 -0.75 4.13 3.81 1alaA1 VAL 82 HB -0.07 0.13 0.10 -0.04 2.12 2.24 1alaA1 VAL 82 HG13 -0.07 -0.02 -0.08 -0.04 0.97 0.75 1alaA1 VAL 82 HG23 -0.08 -0.01 -0.07 -0.04 0.95 0.74 1alaA1 SER 83 H -0.03 0.52 -0.22 -0.55 8.46 8.19 1alaA1 SER 83 HA 0.02 -0.00 0.33 -0.75 4.49 4.08 1alaA1 SER 83 HB2 0.05 0.10 0.13 -0.04 3.95 4.19 1alaA1 SER 83 HB3 0.21 -0.04 -0.07 -0.04 3.93 3.99 1alaA1 LEU 84 H -0.03 0.39 -0.24 -0.55 8.37 7.95 1alaA1 LEU 84 HA -0.03 0.02 0.37 -0.75 4.35 3.96 1alaA1 LEU 84 HB2 -0.07 0.02 0.12 -0.04 1.64 1.67 1alaA1 LEU 84 HB3 -0.06 0.04 -0.03 -0.04 1.64 1.55 1alaA1 LEU 84 HG -0.04 0.12 0.01 -0.04 1.64 1.69 1alaA1 LEU 84 HD13 -0.06 -0.00 -0.17 -0.04 0.93 0.66 1alaA1 LEU 84 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 1alaA1 MET 85 H -0.05 0.31 -0.42 -0.55 8.47 7.77 1alaA1 MET 85 HA -0.04 -0.02 0.34 -0.75 4.52 4.05 1alaA1 MET 85 HB2 -0.06 0.17 0.07 -0.04 2.15 2.28 1alaA1 MET 85 HB3 -0.06 -0.15 0.00 -0.04 2.03 1.79 1alaA1 MET 85 HG2 -0.08 0.25 0.02 -0.04 2.63 2.78 1alaA1 MET 85 HG3 -0.09 -0.13 -0.06 -0.04 2.56 2.23 1alaA1 MET 85 HE3 -0.05 -0.00 -0.03 -0.04 2.10 1.97 1alaA1 ARG 86 H 0.01 0.29 -0.44 -0.55 8.46 7.77 1alaA1 ARG 86 HA -0.03 0.01 0.44 -0.75 4.34 4.01 1alaA1 ARG 86 HB2 -0.11 0.04 0.05 -0.04 1.90 1.83 1alaA1 ARG 86 HB3 0.17 0.09 0.06 -0.04 1.80 2.07 1alaA1 ARG 86 HG2 0.02 -0.02 -0.18 -0.04 1.67 1.45 1alaA1 ARG 86 HG3 -0.10 -0.02 -0.02 -0.04 1.67 1.49 1alaA1 ARG 86 HD2 -0.60 -0.04 -0.04 -0.04 3.22 2.50 1alaA1 ARG 86 HD3 -0.53 -0.02 -0.10 -0.04 3.22 2.52 1alaA1 PRO 87 HA 0.01 0.04 0.42 -0.51 4.44 4.40 1alaA1 PRO 87 HB2 0.02 -0.13 0.05 -0.04 2.28 2.18 1alaA1 PRO 87 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1alaA1 PRO 87 HG2 -0.00 0.04 0.08 -0.04 2.03 2.11 1alaA1 PRO 87 HG3 -0.00 0.09 0.12 -0.04 2.03 2.20 1alaA1 PRO 87 HD2 -0.01 0.03 0.15 -0.04 3.68 3.81 1alaA1 PRO 87 HD3 -0.02 0.22 0.25 -0.04 3.65 4.05 1alaA1 ALA 88 H 0.00 0.13 0.19 -0.55 8.40 8.18 1alaA1 ALA 88 HA 0.03 0.16 0.43 -0.75 4.34 4.21 1alaA1 ALA 88 HB3 -0.03 0.02 0.13 -0.04 1.41 1.49 1alaA1 ARG 89 H 0.03 0.08 -0.25 -0.55 8.46 7.77 1alaA1 ARG 89 HA 0.05 0.13 0.43 -0.75 4.34 4.19 1alaA1 ARG 89 HB2 0.02 0.06 0.07 -0.04 1.90 2.01 1alaA1 ARG 89 HB3 0.02 -0.01 0.07 -0.04 1.80 1.84 1alaA1 ARG 89 HG2 0.01 -0.03 0.00 -0.04 1.67 1.61 1alaA1 ARG 89 HG3 0.02 -0.01 -0.10 -0.04 1.67 1.54 1alaA1 ARG 89 HD2 0.00 0.01 -0.02 -0.04 3.22 3.18 1alaA1 ARG 89 HD3 -0.00 0.04 -0.07 -0.04 3.22 3.14 1alaA1 ILE 90 H 0.08 0.23 -0.33 -0.55 8.25 7.69 1alaA1 ILE 90 HA 0.09 0.05 0.64 -0.75 4.18 4.21 1alaA1 ILE 90 HB 0.05 0.06 -0.01 -0.04 1.89 1.95 1alaA1 ILE 90 HG12 -0.03 0.05 -0.04 -0.04 1.49 1.42 1alaA1 ILE 90 HG13 0.01 -0.01 -0.27 -0.04 1.21 0.90 1alaA1 ILE 90 HG23 0.04 0.02 -0.19 -0.04 0.93 0.76 1alaA1 ILE 90 HD13 -0.01 0.00 -0.04 -0.04 0.88 0.79 1alaA1 PHE 91 H 0.22 0.26 -0.14 -0.55 8.34 8.12 1alaA1 PHE 91 HA 0.02 0.08 0.38 -0.75 4.62 4.35 1alaA1 PHE 91 HB2 -0.02 0.19 -0.01 -0.04 3.15 3.27 1alaA1 PHE 91 HB3 0.02 0.03 0.12 -0.04 3.06 3.18 1alaA1 PHE 91 HD2 -0.01 0.05 -0.16 -0.04 7.28 7.12 1alaA1 PHE 91 HE2 -0.01 0.00 -0.04 -0.04 7.38 7.30 1alaA1 PHE 91 HZ -0.00 -0.02 0.04 -0.04 7.32 7.30 1alaA1 ASP 92 H 0.29 0.22 -0.13 -0.55 8.40 8.23 1alaA1 ASP 92 HA 0.21 0.08 0.40 -0.75 4.63 4.56 1alaA1 ASP 92 HB2 0.17 0.01 0.04 -0.04 2.71 2.89 1alaA1 ASP 92 HB3 0.15 0.04 -0.08 -0.04 2.70 2.78 1alaA1 ALA 93 H 0.19 0.13 -0.26 -0.55 8.40 7.92 1alaA1 ALA 93 HA 0.36 0.05 0.40 -0.75 4.34 4.40 1alaA1 ALA 93 HB3 0.28 0.04 0.03 -0.04 1.41 1.73 1alaA1 HIS 94 H 0.25 0.51 -0.33 -0.55 8.41 8.30 1alaA1 HIS 94 HA 0.05 0.04 0.49 -0.75 4.63 4.46 1alaA1 HIS 94 HB2 0.11 -0.03 0.01 -0.04 3.26 3.31 1alaA1 HIS 94 HB3 -0.08 0.15 0.14 -0.04 3.20 3.37 1alaA1 HIS 94 HD2 0.00 -0.00 -0.05 -0.04 6.97 6.87 1alaA1 HIS 94 HE1 -0.45 -0.03 -0.12 -0.04 7.75 7.10 1alaA1 ALA 95 H 0.02 0.51 -0.01 -0.55 8.40 8.37 1alaA1 ALA 95 HA -0.21 0.04 0.43 -0.75 4.34 3.84 1alaA1 ALA 95 HB3 -0.05 0.00 0.07 -0.04 1.41 1.39 1alaA1 LEU 96 H 0.09 0.61 -0.28 -0.55 8.37 8.24 1alaA1 LEU 96 HA 0.05 -0.03 0.36 -0.75 4.35 3.97 1alaA1 LEU 96 HB2 0.16 0.10 0.08 -0.04 1.64 1.94 1alaA1 LEU 96 HB3 0.04 -0.04 -0.02 -0.04 1.64 1.58 1alaA1 LEU 96 HG 0.09 0.04 -0.04 -0.04 1.64 1.69 1alaA1 LEU 96 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.79 1alaA1 LEU 96 HD23 0.04 -0.02 -0.12 -0.04 0.89 0.75 1alaA1 LYS 97 H 0.04 0.42 -0.32 -0.55 8.42 8.01 1alaA1 LYS 97 HA 0.06 0.01 0.36 -0.75 4.32 4.00 1alaA1 LYS 97 HB2 -0.72 0.11 0.15 -0.04 1.87 1.36 1alaA1 LYS 97 HB3 -0.32 0.10 0.06 -0.04 1.79 1.59 1alaA1 LYS 97 HG2 -0.39 -0.05 0.06 -0.04 1.46 1.03 1alaA1 LYS 97 HG3 -0.65 -0.02 0.04 -0.04 1.46 0.80 1alaA1 LYS 97 HD2 -1.54 0.00 -0.02 -0.04 1.69 0.09 1alaA1 LYS 97 HD3 -0.60 0.01 -0.07 -0.04 1.68 0.98 1alaA1 LYS 97 HE2 -0.24 0.03 -0.01 -0.04 2.99 2.73 1alaA1 LYS 97 HE3 -0.31 -0.02 -0.03 -0.04 2.99 2.59 1alaA1 HIS 98 H 0.06 0.36 -0.43 -0.55 8.41 7.85 1alaA1 HIS 98 HA -0.14 0.20 0.93 -0.75 4.63 4.87 1alaA1 HIS 98 HB2 -0.21 0.08 0.04 -0.04 3.26 3.13 1alaA1 HIS 98 HB3 -0.12 -0.04 0.05 -0.04 3.20 3.05 1alaA1 HIS 98 HD2 -0.10 -0.03 -0.03 -0.04 6.97 6.76 1alaA1 HIS 98 HE1 -0.33 -0.03 -0.04 -0.04 7.75 7.30 1alaA1 ALA 99 H 0.02 0.31 -0.16 -0.55 8.40 8.03 1alaA1 ALA 99 HA 0.03 0.07 0.56 -0.75 4.34 4.25 1alaA1 ALA 99 HB3 0.04 0.04 0.07 -0.04 1.41 1.51 1alaA1 ILE 100 H -0.01 0.07 -0.38 -0.55 8.25 7.38 1alaA1 ILE 100 HA 0.00 0.10 0.77 -0.75 4.18 4.29 1alaA1 ILE 100 HB -0.01 0.17 0.07 -0.04 1.89 2.09 1alaA1 ILE 100 HG12 -0.01 -0.02 -0.11 -0.04 1.49 1.32 1alaA1 ILE 100 HG13 0.00 -0.09 -0.19 -0.04 1.21 0.89 1alaA1 ILE 100 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.64 1alaA1 ILE 100 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.62 1alaA1 LYS 101 H -0.08 0.31 0.01 -0.55 8.42 8.10 1alaA1 LYS 101 HA -0.06 0.01 0.44 -0.75 4.32 3.96 1alaA1 LYS 101 HB2 -0.14 -0.10 0.10 -0.04 1.87 1.70 1alaA1 LYS 101 HB3 -0.21 0.32 0.25 -0.04 1.79 2.11 1alaA1 LYS 101 HG2 -0.21 0.02 0.00 -0.04 1.46 1.23 1alaA1 LYS 101 HG3 -0.14 -0.04 -0.46 -0.04 1.46 0.79 1alaA1 LYS 101 HD2 -0.59 0.02 -0.07 -0.04 1.69 1.01 1alaA1 LYS 101 HD3 -0.36 -0.06 -0.06 -0.04 1.68 1.16 1alaA1 LYS 101 HE2 -0.14 -0.02 -0.04 -0.04 2.99 2.74 1alaA1 LYS 101 HE3 -0.21 0.02 -0.01 -0.04 2.99 2.74 1alaA1 GLY 102 H -0.05 0.02 0.17 -0.55 8.43 8.03 1alaA1 GLY 102 HA2 -0.04 -0.08 0.30 -0.51 4.01 3.69 1alaA1 GLY 102 HA3 -0.04 0.15 0.68 -0.51 4.01 4.29 1alaA1 ALA 103 H -0.02 0.04 0.13 -0.55 8.40 8.01 1alaA1 ALA 103 HA -0.01 0.06 0.63 -0.75 4.34 4.27 1alaA1 ALA 103 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.45 1alaA1 GLY 104 H -0.00 0.08 0.18 -0.55 8.43 8.14 1alaA1 GLY 104 HA2 0.00 -0.03 0.32 -0.51 4.01 3.79 1alaA1 GLY 104 HA3 0.00 0.01 0.44 -0.51 4.01 3.96 1alaA1 THR 105 H 0.01 0.25 0.27 -0.55 8.28 8.26 1alaA1 THR 105 HA 0.02 0.41 0.60 -0.75 4.39 4.66 1alaA1 THR 105 HB 0.06 -0.22 -0.11 -0.04 4.32 4.02 1alaA1 THR 105 HG23 0.06 -0.04 -0.14 -0.04 1.22 1.06 1alaA1 ASN 106 H 0.03 1.25 0.33 -0.55 8.53 9.61 1alaA1 ASN 106 HA 0.03 0.12 0.83 -0.75 4.76 4.98 1alaA1 ASN 106 HB2 0.02 0.16 0.07 -0.04 2.88 3.10 1alaA1 ASN 106 HB3 0.04 -0.04 0.30 -0.04 2.79 3.04 1alaA1 ASN 106 HD21 0.03 -0.03 -0.01 -0.04 7.03 6.99 1alaA1 ASN 106 HD22 0.03 0.14 0.02 -0.04 7.74 7.88 1alaA1 GLU 107 H 0.04 0.32 -0.04 -0.55 8.60 8.38 1alaA1 GLU 107 HA 0.22 0.07 0.33 -0.75 4.29 4.16 1alaA1 GLU 107 HB2 -0.03 0.00 0.09 -0.04 2.09 2.11 1alaA1 GLU 107 HB3 -0.06 -0.00 0.02 -0.04 1.99 1.91 1alaA1 GLU 107 HG2 -0.21 -0.05 0.03 -0.04 2.34 2.07 1alaA1 GLU 107 HG3 0.10 0.04 -0.00 -0.04 2.34 2.44 1alaA1 LYS 108 H 0.05 0.09 -0.26 -0.55 8.42 7.74 1alaA1 LYS 108 HA 0.07 0.10 0.27 -0.75 4.32 4.01 1alaA1 LYS 108 HB2 0.03 0.05 0.05 -0.04 1.87 1.96 1alaA1 LYS 108 HB3 0.05 -0.10 0.02 -0.04 1.79 1.73 1alaA1 LYS 108 HG2 0.06 -0.02 -0.11 -0.04 1.46 1.35 1alaA1 LYS 108 HG3 0.07 0.01 -0.24 -0.04 1.46 1.26 1alaA1 LYS 108 HD2 0.03 0.02 -0.02 -0.04 1.69 1.67 1alaA1 LYS 108 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 1alaA1 LYS 108 HE2 0.06 -0.04 -0.09 -0.04 2.99 2.87 1alaA1 LYS 108 HE3 0.04 0.04 -0.06 -0.04 2.99 2.96 1alaA1 VAL 109 H 0.07 0.19 -0.11 -0.55 8.24 7.84 1alaA1 VAL 109 HA 0.11 0.02 0.41 -0.75 4.13 3.92 1alaA1 VAL 109 HB 0.06 0.10 0.03 -0.04 2.12 2.27 1alaA1 VAL 109 HG13 0.07 0.03 -0.18 -0.04 0.97 0.85 1alaA1 VAL 109 HG23 0.06 -0.00 -0.00 -0.04 0.95 0.97 1alaA1 LEU 110 H 0.10 0.33 -0.39 -0.55 8.37 7.87 1alaA1 LEU 110 HA 0.05 0.01 0.29 -0.75 4.35 3.95 1alaA1 LEU 110 HB2 0.18 0.17 0.16 -0.04 1.64 2.11 1alaA1 LEU 110 HB3 0.03 -0.05 -0.07 -0.04 1.64 1.52 1alaA1 LEU 110 HG 0.09 0.17 -0.12 -0.04 1.64 1.74 1alaA1 LEU 110 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.80 1alaA1 LEU 110 HD23 0.01 -0.01 -0.11 -0.04 0.89 0.74 1alaA1 THR 111 H 0.15 0.63 -0.06 -0.55 8.28 8.45 1alaA1 THR 111 HA 0.08 0.00 0.42 -0.75 4.39 4.14 1alaA1 THR 111 HB 0.13 0.10 0.06 -0.04 4.32 4.57 1alaA1 THR 111 HG23 0.10 -0.00 -0.22 -0.04 1.22 1.05 1alaA1 GLU 112 H 0.13 0.50 -0.13 -0.55 8.60 8.55 1alaA1 GLU 112 HA 0.21 0.06 0.40 -0.75 4.29 4.21 1alaA1 GLU 112 HB2 0.19 0.07 0.07 -0.04 2.09 2.38 1alaA1 GLU 112 HB3 0.19 -0.04 0.13 -0.04 1.99 2.22 1alaA1 GLU 112 HG2 0.41 -0.00 -0.27 -0.04 2.34 2.44 1alaA1 GLU 112 HG3 0.37 0.00 -0.06 -0.04 2.34 2.61 1alaA1 ILE 113 H 0.14 0.48 -0.11 -0.55 8.25 8.21 1alaA1 ILE 113 HA 0.17 0.01 0.48 -0.75 4.18 4.09 1alaA1 ILE 113 HB 0.10 0.18 0.08 -0.04 1.89 2.20 1alaA1 ILE 113 HG12 0.19 -0.04 -0.03 -0.04 1.49 1.56 1alaA1 ILE 113 HG13 0.17 -0.03 0.03 -0.04 1.21 1.34 1alaA1 ILE 113 HG23 0.11 -0.02 -0.15 -0.04 0.93 0.83 1alaA1 ILE 113 HD13 0.13 -0.01 -0.06 -0.04 0.88 0.90 1alaA1 LEU 114 H 0.04 0.55 -0.11 -0.55 8.37 8.31 1alaA1 LEU 114 HA 0.01 0.05 0.51 -0.75 4.35 4.17 1alaA1 LEU 114 HB2 -0.01 0.10 0.06 -0.04 1.64 1.75 1alaA1 LEU 114 HB3 -0.03 -0.02 -0.04 -0.04 1.64 1.52 1alaA1 LEU 114 HG 0.01 -0.09 -0.09 -0.04 1.64 1.44 1alaA1 LEU 114 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.79 1alaA1 LEU 114 HD23 -0.02 0.00 -0.10 -0.04 0.89 0.73 1alaA1 ALA 115 H -0.01 0.44 -0.26 -0.55 8.40 8.02 1alaA1 ALA 115 HA -0.07 0.06 0.51 -0.75 4.34 4.08 1alaA1 ALA 115 HB3 -0.15 -0.00 -0.06 -0.04 1.41 1.16 1alaA1 SER 116 H -0.04 0.41 -0.19 -0.55 8.46 8.09 1alaA1 SER 116 HA -0.10 0.17 0.80 -0.75 4.49 4.60 1alaA1 SER 116 HB2 0.17 -0.14 0.08 -0.04 3.95 4.02 1alaA1 SER 116 HB3 -0.27 -0.05 0.05 -0.04 3.93 3.62 1alaA1 ARG 117 H 0.05 0.39 -0.12 -0.55 8.46 8.23 1alaA1 ARG 117 HA 0.08 0.00 0.67 -0.75 4.34 4.34 1alaA1 ARG 117 HB2 0.06 0.25 0.07 -0.04 1.90 2.24 1alaA1 ARG 117 HB3 0.05 -0.09 -0.09 -0.04 1.80 1.63 1alaA1 ARG 117 HG2 0.10 -0.04 -0.04 -0.04 1.67 1.64 1alaA1 ARG 117 HG3 0.08 -0.08 0.00 -0.04 1.67 1.63 1alaA1 ARG 117 HD2 0.15 0.04 -0.26 -0.04 3.22 3.10 1alaA1 ARG 117 HD3 0.15 0.15 -0.01 -0.04 3.22 3.47 1alaA1 THR 118 H 0.04 0.04 0.20 -0.55 8.28 8.01 1alaA1 THR 118 HA 0.02 0.26 0.52 -0.75 4.39 4.43 1alaA1 THR 118 HB 0.02 0.08 0.18 -0.04 4.32 4.56 1alaA1 THR 118 HG23 0.03 0.04 0.10 -0.04 1.22 1.35 1alaA1 PRO 119 HA 0.01 0.10 0.43 -0.51 4.44 4.48 1alaA1 PRO 119 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 1alaA1 PRO 119 HB3 0.01 0.15 0.06 -0.04 2.02 2.19 1alaA1 PRO 119 HG2 0.01 0.06 0.07 -0.04 2.03 2.13 1alaA1 PRO 119 HG3 0.01 0.10 0.09 -0.04 2.03 2.18 1alaA1 PRO 119 HD2 0.01 0.05 0.24 -0.04 3.68 3.94 1alaA1 PRO 119 HD3 0.01 0.26 0.27 -0.04 3.65 4.16 1alaA1 ALA 120 H 0.02 0.08 -0.30 -0.55 8.40 7.65 1alaA1 ALA 120 HA 0.02 0.13 0.50 -0.75 4.34 4.23 1alaA1 ALA 120 HB3 0.02 0.01 0.06 -0.04 1.41 1.46 1alaA1 GLU 121 H 0.03 0.06 -0.17 -0.55 8.60 7.97 1alaA1 GLU 121 HA 0.03 0.04 0.52 -0.75 4.29 4.13 1alaA1 GLU 121 HB2 0.04 0.07 0.17 -0.04 2.09 2.33 1alaA1 GLU 121 HB3 0.05 -0.01 0.06 -0.04 1.99 2.05 1alaA1 GLU 121 HG2 0.03 0.03 0.07 -0.04 2.34 2.42 1alaA1 GLU 121 HG3 0.03 -0.05 0.09 -0.04 2.34 2.36 1alaA1 VAL 122 H 0.03 0.62 -0.12 -0.55 8.24 8.22 1alaA1 VAL 122 HA 0.03 -0.02 0.38 -0.75 4.13 3.77 1alaA1 VAL 122 HB 0.01 0.05 0.05 -0.04 2.12 2.19 1alaA1 VAL 122 HG13 0.00 0.01 -0.09 -0.04 0.97 0.86 1alaA1 VAL 122 HG23 0.02 0.06 -0.15 -0.04 0.95 0.83 1alaA1 GLN 123 H 0.02 0.59 -0.16 -0.55 8.47 8.37 1alaA1 GLN 123 HA 0.01 0.05 0.41 -0.75 4.36 4.09 1alaA1 GLN 123 HB2 0.02 0.09 0.23 -0.04 2.15 2.45 1alaA1 GLN 123 HB3 0.02 -0.08 -0.10 -0.04 2.02 1.81 1alaA1 GLN 123 HG2 0.01 -0.03 0.07 -0.04 2.40 2.41 1alaA1 GLN 123 HG3 0.01 0.18 0.12 -0.04 2.39 2.66 1alaA1 GLN 123 HE21 0.01 -0.07 0.00 -0.04 6.97 6.87 1alaA1 GLN 123 HE22 0.01 0.07 -0.05 -0.04 7.69 7.68 1alaA1 ASN 124 H 0.03 0.50 -0.25 -0.55 8.53 8.27 1alaA1 ASN 124 HA 0.03 0.04 0.63 -0.75 4.76 4.71 1alaA1 ASN 124 HB2 0.03 -0.01 0.14 -0.04 2.88 2.99 1alaA1 ASN 124 HB3 0.04 0.09 0.22 -0.04 2.79 3.10 1alaA1 ASN 124 HD21 0.05 0.05 0.07 -0.04 7.03 7.16 1alaA1 ASN 124 HD22 0.05 -0.01 0.03 -0.04 7.74 7.77 1alaA1 ILE 125 H 0.05 0.55 -0.08 -0.55 8.25 8.22 1alaA1 ILE 125 HA 0.11 -0.01 0.42 -0.75 4.18 3.94 1alaA1 ILE 125 HB 0.06 0.26 0.15 -0.04 1.89 2.31 1alaA1 ILE 125 HG12 0.11 -0.19 -0.02 -0.04 1.49 1.35 1alaA1 ILE 125 HG13 0.07 0.32 0.11 -0.04 1.21 1.68 1alaA1 ILE 125 HG23 0.10 -0.03 -0.29 -0.04 0.93 0.67 1alaA1 ILE 125 HD13 0.08 -0.01 -0.12 -0.04 0.88 0.78 1alaA1 LYS 126 H 0.04 0.67 -0.10 -0.55 8.42 8.48 1alaA1 LYS 126 HA 0.02 -0.06 0.48 -0.75 4.32 4.01 1alaA1 LYS 126 HB2 0.02 0.19 0.16 -0.04 1.87 2.20 1alaA1 LYS 126 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1alaA1 LYS 126 HG2 -0.03 -0.18 0.07 -0.04 1.46 1.27 1alaA1 LYS 126 HG3 -0.00 0.21 0.06 -0.04 1.46 1.69 1alaA1 LYS 126 HD2 -0.01 -0.12 0.02 -0.04 1.69 1.54 1alaA1 LYS 126 HD3 -0.02 0.11 0.02 -0.04 1.68 1.75 1alaA1 LYS 126 HE2 0.00 0.01 -0.20 -0.04 2.99 2.76 1alaA1 LYS 126 HE3 0.01 -0.04 0.05 -0.04 2.99 2.97 1alaA1 GLN 127 H 0.05 0.33 -0.44 -0.55 8.47 7.87 1alaA1 GLN 127 HA 0.05 0.04 0.58 -0.75 4.36 4.27 1alaA1 GLN 127 HB2 0.04 0.27 0.25 -0.04 2.15 2.67 1alaA1 GLN 127 HB3 0.03 -0.03 -0.01 -0.04 2.02 1.96 1alaA1 GLN 127 HG2 0.02 -0.06 0.05 -0.04 2.40 2.37 1alaA1 GLN 127 HG3 0.02 0.10 0.07 -0.04 2.39 2.53 1alaA1 GLN 127 HE21 0.01 -0.04 0.00 -0.04 6.97 6.91 1alaA1 GLN 127 HE22 0.02 0.04 0.01 -0.04 7.69 7.72 1alaA1 VAL 128 H 0.07 0.60 0.17 -0.55 8.24 8.53 1alaA1 VAL 128 HA -0.00 0.03 0.56 -0.75 4.13 3.96 1alaA1 VAL 128 HB 0.08 0.01 0.23 -0.04 2.12 2.40 1alaA1 VAL 128 HG13 0.00 0.01 -0.04 -0.04 0.97 0.90 1alaA1 VAL 128 HG23 0.03 0.09 0.09 -0.04 0.95 1.12 1alaA1 TYR 129 H 0.20 0.59 -0.21 -0.55 8.29 8.32 1alaA1 TYR 129 HA 0.10 -0.01 0.41 -0.75 4.56 4.30 1alaA1 TYR 129 HB2 0.12 0.13 0.16 -0.04 3.06 3.42 1alaA1 TYR 129 HB3 0.08 0.03 0.09 -0.04 2.98 3.15 1alaA1 TYR 129 HD2 0.15 0.13 -0.19 -0.04 7.15 7.20 1alaA1 TYR 129 HE2 0.02 -0.02 -0.18 -0.04 6.85 6.63 1alaA1 MET 130 H 0.18 0.41 -0.16 -0.55 8.47 8.35 1alaA1 MET 130 HA 0.16 0.31 0.34 -0.75 4.52 4.57 1alaA1 MET 130 HB2 0.08 0.00 0.18 -0.04 2.15 2.37 1alaA1 MET 130 HB3 0.06 0.10 0.21 -0.04 2.03 2.36 1alaA1 MET 130 HG2 0.03 -0.05 -0.05 -0.04 2.63 2.52 1alaA1 MET 130 HG3 0.03 0.02 -0.31 -0.04 2.56 2.26 1alaA1 MET 130 HE3 0.03 -0.03 -0.02 -0.04 2.10 2.04 1alaA1 GLN 131 H 0.01 0.52 -0.17 -0.55 8.47 8.29 1alaA1 GLN 131 HA -0.02 0.02 0.31 -0.75 4.36 3.91 1alaA1 GLN 131 HB2 -0.07 -0.02 0.08 -0.04 2.15 2.10 1alaA1 GLN 131 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 1alaA1 GLN 131 HG2 -0.00 -0.07 0.05 -0.04 2.40 2.33 1alaA1 GLN 131 HG3 0.00 0.68 0.29 -0.04 2.39 3.32 1alaA1 GLN 131 HE21 0.00 -0.06 -0.06 -0.04 6.97 6.81 1alaA1 GLN 131 HE22 0.01 0.04 -0.23 -0.04 7.69 7.47 1alaA1 GLU 132 H -0.22 0.75 -0.00 -0.55 8.60 8.58 1alaA1 GLU 132 HA -0.25 0.08 0.68 -0.75 4.29 4.05 1alaA1 GLU 132 HB2 -1.01 0.04 0.11 -0.04 2.09 1.19 1alaA1 GLU 132 HB3 -1.05 -0.05 -0.08 -0.04 1.99 0.78 1alaA1 GLU 132 HG2 -0.22 0.01 0.05 -0.04 2.34 2.14 1alaA1 GLU 132 HG3 -0.30 -0.09 -0.02 -0.04 2.34 1.89 1alaA1 TYR 133 H -0.40 0.64 0.07 -0.55 8.29 8.05 1alaA1 TYR 133 HA -0.13 0.13 0.72 -0.75 4.56 4.52 1alaA1 TYR 133 HB2 -0.73 0.09 0.08 -0.04 3.06 2.46 1alaA1 TYR 133 HB3 -0.31 -0.05 0.10 -0.04 2.98 2.69 1alaA1 TYR 133 HD2 -0.87 0.03 -0.04 -0.04 7.15 6.22 1alaA1 TYR 133 HE2 -0.09 -0.06 -0.28 -0.04 6.85 6.38 1alaA1 GLU 134 H -0.02 0.36 -0.30 -0.55 8.60 8.08 1alaA1 GLU 134 HA 0.03 0.26 0.35 -0.75 4.29 4.17 1alaA1 GLU 134 HB2 0.03 0.20 -0.12 -0.04 2.09 2.16 1alaA1 GLU 134 HB3 0.03 -0.10 0.10 -0.04 1.99 1.98 1alaA1 GLU 134 HG2 0.01 -0.07 0.04 -0.04 2.34 2.28 1alaA1 GLU 134 HG3 -0.01 0.15 -0.09 -0.04 2.34 2.36 1alaA1 ALA 135 H 0.18 0.10 -0.55 -0.55 8.40 7.58 1alaA1 ALA 135 HA 0.09 0.14 0.75 -0.75 4.34 4.58 1alaA1 ALA 135 HB3 0.17 0.00 -0.05 -0.04 1.41 1.48 1alaA1 ASN 136 H 0.07 0.15 0.10 -0.55 8.53 8.30 1alaA1 ASN 136 HA 0.04 0.13 0.58 -0.75 4.76 4.76 1alaA1 ASN 136 HB2 0.02 0.13 0.07 -0.04 2.88 3.07 1alaA1 ASN 136 HB3 0.01 -0.01 0.16 -0.04 2.79 2.91 1alaA1 ASN 136 HD21 -0.01 0.03 -0.00 -0.04 7.03 7.01 1alaA1 ASN 136 HD22 0.01 0.09 0.02 -0.04 7.74 7.82 1alaA1 LEU 137 H -0.09 0.28 0.14 -0.55 8.37 8.15 1alaA1 LEU 137 HA -0.65 0.11 0.28 -0.75 4.35 3.33 1alaA1 LEU 137 HB2 -0.32 0.08 0.14 -0.04 1.64 1.50 1alaA1 LEU 137 HB3 -0.17 -0.02 0.10 -0.04 1.64 1.51 1alaA1 LEU 137 HG -0.21 -0.00 -0.18 -0.04 1.64 1.20 1alaA1 LEU 137 HD13 -0.75 -0.00 -0.03 -0.04 0.93 0.11 1alaA1 LEU 137 HD23 -0.13 0.02 -0.10 -0.04 0.89 0.64 1alaA1 GLU 138 H -0.10 0.11 -0.19 -0.55 8.60 7.88 1alaA1 GLU 138 HA -0.09 0.06 0.34 -0.75 4.29 3.85 1alaA1 GLU 138 HB2 -0.05 0.06 0.05 -0.04 2.09 2.10 1alaA1 GLU 138 HB3 -0.04 -0.01 -0.01 -0.04 1.99 1.89 1alaA1 GLU 138 HG2 -0.05 -0.00 -0.18 -0.04 2.34 2.07 1alaA1 GLU 138 HG3 -0.05 0.02 -0.01 -0.04 2.34 2.26 1alaA1 ASP 139 H -0.04 0.19 -0.24 -0.55 8.40 7.75 1alaA1 ASP 139 HA -0.03 0.06 0.33 -0.75 4.63 4.24 1alaA1 ASP 139 HB2 -0.01 0.09 0.05 -0.04 2.71 2.80 1alaA1 ASP 139 HB3 -0.01 0.05 -0.02 -0.04 2.70 2.68 1alaA1 LYS 140 H -0.06 0.27 -0.28 -0.55 8.42 7.80 1alaA1 LYS 140 HA -0.02 0.09 0.46 -0.75 4.32 4.10 1alaA1 LYS 140 HB2 -0.13 0.39 0.19 -0.04 1.87 2.29 1alaA1 LYS 140 HB3 -0.05 -0.02 -0.15 -0.04 1.79 1.52 1alaA1 LYS 140 HG2 -0.01 0.01 0.00 -0.04 1.46 1.42 1alaA1 LYS 140 HG3 -0.01 -0.03 -0.10 -0.04 1.46 1.29 1alaA1 LYS 140 HD2 0.04 0.03 -0.06 -0.04 1.69 1.66 1alaA1 LYS 140 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1alaA1 LYS 140 HE2 0.11 0.01 -0.08 -0.04 2.99 2.99 1alaA1 LYS 140 HE3 0.03 0.02 -0.05 -0.04 2.99 2.95 1alaA1 ILE 141 H -0.09 0.52 0.00 -0.55 8.25 8.13 1alaA1 ILE 141 HA -0.06 0.05 0.37 -0.75 4.18 3.79 1alaA1 ILE 141 HB -0.10 0.05 0.04 -0.04 1.89 1.85 1alaA1 ILE 141 HG12 -0.10 -0.04 -0.07 -0.04 1.49 1.25 1alaA1 ILE 141 HG13 -0.08 0.01 -0.04 -0.04 1.21 1.06 1alaA1 ILE 141 HG23 -0.12 -0.01 -0.24 -0.04 0.93 0.52 1alaA1 ILE 141 HD13 -0.12 0.04 -0.14 -0.04 0.88 0.61 1alaA1 THR 142 H -0.06 0.38 -0.37 -0.55 8.28 7.68 1alaA1 THR 142 HA -0.05 -0.02 0.28 -0.75 4.39 3.85 1alaA1 THR 142 HB -0.05 0.30 0.16 -0.04 4.32 4.69 1alaA1 THR 142 HG23 -0.03 -0.01 -0.02 -0.04 1.22 1.12 1alaA1 GLY 143 H -0.03 0.30 -0.73 -0.55 8.43 7.43 1alaA1 GLY 143 HA2 -0.01 0.06 0.73 -0.51 4.01 4.28 1alaA1 GLY 143 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 1alaA1 GLU 144 H -0.02 0.30 -0.05 -0.55 8.60 8.30 1alaA1 GLU 144 HA 0.01 0.13 0.63 -0.75 4.29 4.30 1alaA1 GLU 144 HB2 0.00 0.02 -0.02 -0.04 2.09 2.05 1alaA1 GLU 144 HB3 0.03 -0.09 -0.10 -0.04 1.99 1.78 1alaA1 GLU 144 HG2 -0.01 0.16 -0.00 -0.04 2.34 2.44 1alaA1 GLU 144 HG3 -0.00 -0.14 -0.05 -0.04 2.34 2.10 1alaA1 THR 145 H -0.01 0.47 0.03 -0.55 8.28 8.23 1alaA1 THR 145 HA 0.11 0.07 0.74 -0.75 4.39 4.56 1alaA1 THR 145 HB 0.03 -0.19 -0.02 -0.04 4.32 4.10 1alaA1 THR 145 HG23 0.04 0.00 -0.19 -0.04 1.22 1.04 1alaA1 SER 146 H 0.15 0.15 0.18 -0.55 8.46 8.39 1alaA1 SER 146 HA 0.00 0.17 0.61 -0.75 4.49 4.52 1alaA1 SER 146 HB2 0.01 0.12 0.05 -0.04 3.95 4.08 1alaA1 SER 146 HB3 0.03 0.05 -0.52 -0.04 3.93 3.45 1alaA1 GLY 147 H -0.04 0.24 0.14 -0.55 8.43 8.22 1alaA1 GLY 147 HA2 -0.15 0.13 0.34 -0.51 4.01 3.82 1alaA1 GLY 147 HA3 0.00 0.05 0.54 -0.51 4.01 4.10 1alaA1 HIS 148 H 0.01 0.21 0.20 -0.55 8.41 8.28 1alaA1 HIS 148 HA 0.02 0.13 0.48 -0.75 4.63 4.50 1alaA1 HIS 148 HB2 0.10 0.01 0.06 -0.04 3.26 3.39 1alaA1 HIS 148 HB3 0.06 0.07 -0.02 -0.04 3.20 3.27 1alaA1 HIS 148 HD2 -0.05 0.03 -0.10 -0.04 6.97 6.81 1alaA1 HIS 148 HE1 0.02 0.08 0.02 -0.04 7.75 7.83 1alaA1 PHE 149 H 0.26 0.10 -0.08 -0.55 8.34 8.07 1alaA1 PHE 149 HA 0.05 0.11 0.36 -0.75 4.62 4.39 1alaA1 PHE 149 HB2 0.05 -0.13 0.05 -0.04 3.15 3.08 1alaA1 PHE 149 HB3 0.02 0.15 0.16 -0.04 3.06 3.35 1alaA1 PHE 149 HD2 0.01 -0.00 -0.07 -0.04 7.28 7.18 1alaA1 PHE 149 HE2 0.00 0.07 -0.07 -0.04 7.38 7.35 1alaA1 PHE 149 HZ 0.01 0.03 -0.03 -0.04 7.32 7.30 1alaA1 GLN 150 H 0.05 0.27 -0.41 -0.55 8.47 7.84 1alaA1 GLN 150 HA -0.26 0.05 0.06 -0.75 4.36 3.45 1alaA1 GLN 150 HB2 -0.02 -0.09 -0.48 -0.04 2.15 1.51 1alaA1 GLN 150 HB3 -0.05 0.18 -0.26 -0.04 2.02 1.85 1alaA1 GLN 150 HG2 -0.09 -0.07 -0.31 -0.04 2.40 1.89 1alaA1 GLN 150 HG3 -0.08 0.09 -0.28 -0.04 2.39 2.08 1alaA1 GLN 150 HE21 -0.03 -0.02 0.08 -0.04 6.97 6.96 1alaA1 GLN 150 HE22 -0.03 0.44 -0.04 -0.04 7.69 8.02 1alaA1 ARG 151 H -0.05 0.31 -0.38 -0.55 8.46 7.78 1alaA1 ARG 151 HA -0.06 0.09 0.53 -0.75 4.34 4.15 1alaA1 ARG 151 HB2 -0.03 0.00 0.04 -0.04 1.90 1.88 1alaA1 ARG 151 HB3 -0.06 0.02 0.00 -0.04 1.80 1.73 1alaA1 ARG 151 HG2 0.02 0.06 0.08 -0.04 1.67 1.79 1alaA1 ARG 151 HG3 0.01 -0.03 -0.06 -0.04 1.67 1.56 1alaA1 ARG 151 HD2 -0.20 0.18 -0.37 -0.04 3.22 2.79 1alaA1 ARG 151 HD3 -0.19 -0.09 -0.13 -0.04 3.22 2.76 1alaA1 LEU 152 H -0.01 0.59 -0.21 -0.55 8.37 8.19 1alaA1 LEU 152 HA -0.01 0.03 0.50 -0.75 4.35 4.13 1alaA1 LEU 152 HB2 0.06 -0.04 0.09 -0.04 1.64 1.71 1alaA1 LEU 152 HB3 0.03 0.05 0.15 -0.04 1.64 1.83 1alaA1 LEU 152 HG 0.01 0.03 -0.16 -0.04 1.64 1.48 1alaA1 LEU 152 HD13 0.02 -0.01 0.04 -0.04 0.93 0.94 1alaA1 LEU 152 HD23 0.09 -0.02 -0.08 -0.04 0.89 0.84 1alaA1 LEU 153 H -0.19 0.46 -0.19 -0.55 8.37 7.90 1alaA1 LEU 153 HA -0.11 0.07 0.35 -0.75 4.35 3.91 1alaA1 LEU 153 HB2 -0.25 0.08 -0.04 -0.04 1.64 1.39 1alaA1 LEU 153 HB3 -0.17 -0.02 -0.06 -0.04 1.64 1.36 1alaA1 LEU 153 HG -0.58 0.06 -0.11 -0.04 1.64 0.97 1alaA1 LEU 153 HD13 -0.72 -0.02 -0.18 -0.04 0.93 -0.03 1alaA1 LEU 153 HD23 -0.13 0.00 -0.17 -0.04 0.89 0.55 1alaA1 VAL 154 H -0.10 0.43 -0.29 -0.55 8.24 7.74 1alaA1 VAL 154 HA -0.06 0.01 0.41 -0.75 4.13 3.73 1alaA1 VAL 154 HB -0.05 0.10 0.04 -0.04 2.12 2.17 1alaA1 VAL 154 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 1alaA1 VAL 154 HG23 -0.08 0.11 -0.03 -0.04 0.95 0.91 1alaA1 VAL 155 H -0.04 0.47 -0.20 -0.55 8.24 7.93 1alaA1 VAL 155 HA -0.02 0.00 0.42 -0.75 4.13 3.77 1alaA1 VAL 155 HB -0.01 0.10 0.17 -0.04 2.12 2.34 1alaA1 VAL 155 HG13 -0.00 0.02 -0.19 -0.04 0.97 0.76 1alaA1 VAL 155 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.88 1alaA1 LEU 156 H -0.03 0.47 -0.21 -0.55 8.37 8.05 1alaA1 LEU 156 HA -0.02 0.05 0.39 -0.75 4.35 4.01 1alaA1 LEU 156 HB2 -0.04 0.03 0.11 -0.04 1.64 1.70 1alaA1 LEU 156 HB3 -0.02 0.10 0.02 -0.04 1.64 1.69 1alaA1 LEU 156 HG -0.03 0.31 0.04 -0.04 1.64 1.93 1alaA1 LEU 156 HD13 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1alaA1 LEU 156 HD23 -0.01 0.00 0.01 -0.04 0.89 0.86 1alaA1 LEU 157 H -0.04 0.40 -0.27 -0.55 8.37 7.91 1alaA1 LEU 157 HA -0.03 0.00 0.36 -0.75 4.35 3.94 1alaA1 LEU 157 HB2 -0.05 0.17 0.16 -0.04 1.64 1.88 1alaA1 LEU 157 HB3 -0.04 0.03 -0.11 -0.04 1.64 1.47 1alaA1 LEU 157 HG -0.05 -0.10 -0.02 -0.04 1.64 1.43 1alaA1 LEU 157 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.80 1alaA1 LEU 157 HD23 -0.08 -0.01 -0.13 -0.04 0.89 0.63 1alaA1 GLN 158 H -0.02 0.48 -0.41 -0.55 8.47 7.97 1alaA1 GLN 158 HA -0.01 0.02 0.46 -0.75 4.36 4.07 1alaA1 GLN 158 HB2 -0.01 0.04 0.03 -0.04 2.15 2.17 1alaA1 GLN 158 HB3 -0.01 -0.06 0.08 -0.04 2.02 1.99 1alaA1 GLN 158 HG2 -0.02 0.29 0.16 -0.04 2.40 2.79 1alaA1 GLN 158 HG3 -0.02 -0.09 0.01 -0.04 2.39 2.25 1alaA1 GLN 158 HE21 -0.02 -0.06 -0.04 -0.04 6.97 6.81 1alaA1 GLN 158 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.63 1alaA1 ALA 159 H -0.01 0.42 -0.34 -0.55 8.40 7.93 1alaA1 ALA 159 HA -0.00 0.01 0.35 -0.75 4.34 3.95 1alaA1 ALA 159 HB3 0.00 0.02 0.02 -0.04 1.41 1.41 1alaA1 ASN 160 H -0.00 0.09 -0.28 -0.55 8.53 7.79 1alaA1 ASN 160 HA -0.00 0.14 0.67 -0.75 4.76 4.82 1alaA1 ASN 160 HB2 -0.01 -0.06 -0.24 -0.04 2.88 2.53 1alaA1 ASN 160 HB3 -0.01 -0.03 0.07 -0.04 2.79 2.78 1alaA1 ASN 160 HD21 -0.00 -0.07 0.01 -0.04 7.03 6.93 1alaA1 ASN 160 HD22 -0.00 0.05 0.07 -0.04 7.74 7.81 1alaA1 ARG 161 H -0.00 -0.00 -0.02 -0.55 8.46 7.88 1alaA1 ARG 161 HA -0.01 0.13 0.47 -0.75 4.34 4.18 1alaA1 ARG 161 HB2 -0.00 0.15 0.06 -0.04 1.90 2.08 1alaA1 ARG 161 HB3 -0.00 -0.15 0.09 -0.04 1.80 1.70 1alaA1 ARG 161 HG2 -0.00 -0.07 -0.13 -0.04 1.67 1.43 1alaA1 ARG 161 HG3 -0.00 0.03 -0.40 -0.04 1.67 1.25 1alaA1 ARG 161 HD2 0.00 -0.17 -0.04 -0.04 3.22 2.97 1alaA1 ARG 161 HD3 0.00 0.20 -0.09 -0.04 3.22 3.29 1alaA1 ASP 162 H -0.02 0.63 0.19 -0.55 8.40 8.65 1alaA1 ASP 162 HA -0.02 0.09 0.52 -0.75 4.63 4.47 1alaA1 ASP 162 HB2 -0.04 -0.32 0.07 -0.04 2.71 2.38 1alaA1 ASP 162 HB3 -0.03 0.05 0.14 -0.04 2.70 2.82 1alaA1 PRO 163 HA 0.00 0.06 0.53 -0.51 4.44 4.53 1alaA1 PRO 163 HB2 0.00 0.04 -0.02 -0.04 2.28 2.27 1alaA1 PRO 163 HB3 -0.00 0.09 0.08 -0.04 2.02 2.14 1alaA1 PRO 163 HG2 -0.00 -0.04 0.03 -0.04 2.03 1.97 1alaA1 PRO 163 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 1alaA1 PRO 163 HD2 -0.02 0.03 0.24 -0.04 3.68 3.89 1alaA1 PRO 163 HD3 -0.01 0.23 0.24 -0.04 3.65 4.07 1alaA1 ASP 164 H 0.01 0.19 0.17 -0.55 8.40 8.21 1alaA1 ASP 164 HA 0.01 -0.07 0.52 -0.75 4.63 4.33 1alaA1 ASP 164 HB2 0.01 0.06 0.24 -0.04 2.71 2.97 1alaA1 ASP 164 HB3 0.01 0.07 0.08 -0.04 2.70 2.82 1alaA1 GLY 165 H 0.01 0.13 0.04 -0.55 8.43 8.06 1alaA1 GLY 165 HA2 0.01 0.20 0.75 -0.51 4.01 4.45 1alaA1 GLY 165 HA3 0.01 -0.03 0.33 -0.51 4.01 3.81 1alaA1 ARG 166 H 0.01 0.14 0.13 -0.55 8.46 8.19 1alaA1 ARG 166 HA 0.02 0.10 0.46 -0.75 4.34 4.16 1alaA1 ARG 166 HB2 0.01 -0.01 0.17 -0.04 1.90 2.03 1alaA1 ARG 166 HB3 0.02 -0.01 -0.15 -0.04 1.80 1.62 1alaA1 ARG 166 HG2 0.01 0.03 0.02 -0.04 1.67 1.69 1alaA1 ARG 166 HG3 0.01 0.02 0.03 -0.04 1.67 1.69 1alaA1 ARG 166 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1alaA1 ARG 166 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.10 1alaA1 VAL 167 H 0.02 0.20 0.19 -0.55 8.24 8.10 1alaA1 VAL 167 HA 0.10 0.15 0.84 -0.75 4.13 4.46 1alaA1 VAL 167 HB 0.02 0.04 0.06 -0.04 2.12 2.20 1alaA1 VAL 167 HG13 0.05 -0.01 -0.15 -0.04 0.97 0.82 1alaA1 VAL 167 HG23 0.06 0.05 -0.23 -0.04 0.95 0.78 1alaA1 GLU 168 H 0.12 0.21 0.15 -0.55 8.60 8.54 1alaA1 GLU 168 HA 0.03 0.18 0.87 -0.75 4.29 4.62 1alaA1 GLU 168 HB2 0.03 0.13 0.07 -0.04 2.09 2.28 1alaA1 GLU 168 HB3 0.05 0.09 0.19 -0.04 1.99 2.28 1alaA1 GLU 168 HG2 0.06 -0.60 -0.03 -0.04 2.34 1.73 1alaA1 GLU 168 HG3 0.03 0.09 0.05 -0.04 2.34 2.47 1alaA1 GLU 169 H 0.02 0.32 0.14 -0.55 8.60 8.54 1alaA1 GLU 169 HA 0.01 0.09 0.35 -0.75 4.29 3.98 1alaA1 GLU 169 HB2 0.01 0.04 0.11 -0.04 2.09 2.21 1alaA1 GLU 169 HB3 0.01 0.06 -0.12 -0.04 1.99 1.89 1alaA1 GLU 169 HG2 -0.01 0.07 0.01 -0.04 2.34 2.37 1alaA1 GLU 169 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.28 1alaA1 ALA 170 H 0.03 0.08 -0.29 -0.55 8.40 7.68 1alaA1 ALA 170 HA 0.03 0.18 0.49 -0.75 4.34 4.28 1alaA1 ALA 170 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 1alaA1 LEU 171 H 0.07 0.12 -0.19 -0.55 8.37 7.82 1alaA1 LEU 171 HA 0.08 0.09 0.46 -0.75 4.35 4.23 1alaA1 LEU 171 HB2 0.07 -0.00 0.12 -0.04 1.64 1.79 1alaA1 LEU 171 HB3 0.18 0.16 0.19 -0.04 1.64 2.13 1alaA1 LEU 171 HG 0.23 -0.01 -0.19 -0.04 1.64 1.63 1alaA1 LEU 171 HD13 0.05 -0.00 0.06 -0.04 0.93 0.99 1alaA1 LEU 171 HD23 -0.12 0.01 0.02 -0.04 0.89 0.77 1alaA1 VAL 172 H 0.09 0.36 -0.11 -0.55 8.24 8.03 1alaA1 VAL 172 HA -0.18 0.05 0.29 -0.75 4.13 3.54 1alaA1 VAL 172 HB -0.02 0.05 0.12 -0.04 2.12 2.23 1alaA1 VAL 172 HG13 -0.08 0.01 -0.26 -0.04 0.97 0.60 1alaA1 VAL 172 HG23 -0.21 0.05 -0.06 -0.04 0.95 0.68 1alaA1 GLU 173 H 0.03 0.23 -0.66 -0.55 8.60 7.65 1alaA1 GLU 173 HA 0.03 0.05 0.46 -0.75 4.29 4.06 1alaA1 GLU 173 HB2 0.02 0.28 0.21 -0.04 2.09 2.56 1alaA1 GLU 173 HB3 0.03 0.06 0.10 -0.04 1.99 2.14 1alaA1 GLU 173 HG2 0.02 -0.03 -0.00 -0.04 2.34 2.29 1alaA1 GLU 173 HG3 0.01 -0.02 0.05 -0.04 2.34 2.34 1alaA1 LYS 174 H 0.06 0.53 -0.00 -0.55 8.42 8.46 1alaA1 LYS 174 HA 0.06 0.05 0.48 -0.75 4.32 4.15 1alaA1 LYS 174 HB2 0.07 0.09 0.23 -0.04 1.87 2.21 1alaA1 LYS 174 HB3 0.08 0.01 -0.02 -0.04 1.79 1.81 1alaA1 LYS 174 HG2 0.05 -0.00 0.05 -0.04 1.46 1.52 1alaA1 LYS 174 HG3 0.04 -0.01 0.01 -0.04 1.46 1.46 1alaA1 LYS 174 HD2 0.06 -0.02 -0.09 -0.04 1.69 1.59 1alaA1 LYS 174 HD3 0.04 0.00 -0.03 -0.04 1.68 1.66 1alaA1 LYS 174 HE2 0.04 0.00 -0.03 -0.04 2.99 2.96 1alaA1 LYS 174 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1alaA1 ASP 175 H 0.11 0.65 -0.03 -0.55 8.40 8.58 1alaA1 ASP 175 HA 0.14 -0.01 0.46 -0.75 4.63 4.48 1alaA1 ASP 175 HB2 0.15 0.11 0.13 -0.04 2.71 3.06 1alaA1 ASP 175 HB3 0.18 -0.03 -0.04 -0.04 2.70 2.77 1alaA1 ALA 176 H 0.11 0.59 -0.13 -0.55 8.40 8.43 1alaA1 ALA 176 HA 0.26 0.00 0.47 -0.75 4.34 4.31 1alaA1 ALA 176 HB3 0.11 0.05 0.01 -0.04 1.41 1.54 1alaA1 GLN 177 H 0.11 0.38 -0.30 -0.55 8.47 8.11 1alaA1 GLN 177 HA 0.16 0.05 0.48 -0.75 4.36 4.30 1alaA1 GLN 177 HB2 0.08 0.13 0.19 -0.04 2.15 2.50 1alaA1 GLN 177 HB3 0.10 -0.04 0.04 -0.04 2.02 2.07 1alaA1 GLN 177 HG2 0.03 0.02 0.03 -0.04 2.40 2.43 1alaA1 GLN 177 HG3 0.04 -0.01 0.04 -0.04 2.39 2.42 1alaA1 GLN 177 HE21 -0.10 0.02 -0.01 -0.04 6.97 6.85 1alaA1 GLN 177 HE22 -0.11 0.02 -0.01 -0.04 7.69 7.54 1alaA1 VAL 178 H 0.15 0.34 -0.26 -0.55 8.24 7.92 1alaA1 VAL 178 HA 0.09 0.08 0.65 -0.75 4.13 4.20 1alaA1 VAL 178 HB 0.09 -0.03 0.08 -0.04 2.12 2.22 1alaA1 VAL 178 HG13 0.10 0.00 0.07 -0.04 0.97 1.10 1alaA1 VAL 178 HG23 0.16 -0.01 -0.10 -0.04 0.95 0.96 1alaA1 LEU 179 H 0.25 0.51 -0.05 -0.55 8.37 8.54 1alaA1 LEU 179 HA 0.17 0.01 0.50 -0.75 4.35 4.28 1alaA1 LEU 179 HB2 0.41 0.09 0.14 -0.04 1.64 2.25 1alaA1 LEU 179 HB3 0.46 -0.01 -0.00 -0.04 1.64 2.04 1alaA1 LEU 179 HG 0.28 0.11 0.06 -0.04 1.64 2.06 1alaA1 LEU 179 HD13 0.28 -0.01 -0.07 -0.04 0.93 1.08 1alaA1 LEU 179 HD23 0.45 -0.01 0.01 -0.04 0.89 1.30 1alaA1 PHE 180 H 0.36 0.50 -0.21 -0.55 8.34 8.43 1alaA1 PHE 180 HA 0.11 0.04 0.39 -0.75 4.62 4.40 1alaA1 PHE 180 HB2 -0.10 0.05 0.13 -0.04 3.15 3.19 1alaA1 PHE 180 HB3 -0.01 0.14 0.16 -0.04 3.06 3.31 1alaA1 PHE 180 HD2 -0.17 -0.01 0.02 -0.04 7.28 7.07 1alaA1 PHE 180 HE2 -0.07 0.00 -0.03 -0.04 7.38 7.24 1alaA1 PHE 180 HZ -0.05 0.03 -0.04 -0.04 7.32 7.22 1alaA1 ARG 181 H -0.00 0.36 -0.25 -0.55 8.46 8.02 1alaA1 ARG 181 HA -0.46 0.05 0.52 -0.75 4.34 3.70 1alaA1 ARG 181 HB2 -0.02 0.17 0.20 -0.04 1.90 2.21 1alaA1 ARG 181 HB3 -0.10 -0.05 0.02 -0.04 1.80 1.62 1alaA1 ARG 181 HG2 -0.03 -0.04 0.03 -0.04 1.67 1.59 1alaA1 ARG 181 HG3 -0.22 -0.03 0.03 -0.04 1.67 1.42 1alaA1 ARG 181 HD2 0.25 -0.07 -0.06 -0.04 3.22 3.30 1alaA1 ARG 181 HD3 0.18 0.59 0.21 -0.04 3.22 4.15 1alaA1 ALA 182 H -0.24 0.41 -0.14 -0.55 8.40 7.88 1alaA1 ALA 182 HA -0.32 0.04 0.51 -0.75 4.34 3.81 1alaA1 ALA 182 HB3 -0.32 0.02 0.10 -0.04 1.41 1.17 1alaA1 GLY 183 H -0.75 0.50 -0.36 -0.55 8.43 7.28 1alaA1 GLY 183 HA2 -1.73 0.02 0.43 -0.51 4.01 2.22 1alaA1 GLY 183 HA3 -0.39 0.13 0.32 -0.51 4.01 3.56 1alaA1 GLU 184 H -0.48 0.41 -0.19 -0.55 8.60 7.79 1alaA1 GLU 184 HA -0.22 0.05 0.41 -0.75 4.29 3.78 1alaA1 GLU 184 HB2 -0.37 0.17 0.10 -0.04 2.09 1.94 1alaA1 GLU 184 HB3 -0.26 -0.06 0.04 -0.04 1.99 1.67 1alaA1 GLU 184 HG2 -0.88 0.42 0.15 -0.04 2.34 1.99 1alaA1 GLU 184 HG3 -0.71 -0.07 0.01 -0.04 2.34 1.53 1alaA1 LEU 185 H -0.41 0.13 -0.63 -0.55 8.37 6.92 1alaA1 LEU 185 HA -0.15 0.16 0.67 -0.75 4.35 4.27 1alaA1 LEU 185 HB2 -0.21 0.03 0.17 -0.04 1.64 1.58 1alaA1 LEU 185 HB3 -0.11 -0.13 0.15 -0.04 1.64 1.50 1alaA1 LEU 185 HG -0.18 0.11 -0.08 -0.04 1.64 1.45 1alaA1 LEU 185 HD13 -0.08 -0.03 -0.05 -0.04 0.93 0.72 1alaA1 LEU 185 HD23 -0.09 0.03 -0.04 -0.04 0.89 0.75 1alaA1 LYS 186 H -0.33 0.50 -0.60 -0.55 8.42 7.43 1alaA1 LYS 186 HA -0.06 0.16 0.31 -0.75 4.32 3.97 1alaA1 LYS 186 HB2 -0.05 0.25 -0.13 -0.04 1.87 1.90 1alaA1 LYS 186 HB3 0.01 -0.07 0.21 -0.04 1.79 1.89 1alaA1 LYS 186 HG2 -0.08 0.13 -0.17 -0.04 1.46 1.30 1alaA1 LYS 186 HG3 -0.04 -0.04 -0.09 -0.04 1.46 1.25 1alaA1 LYS 186 HD2 0.01 -0.07 0.05 -0.04 1.69 1.64 1alaA1 LYS 186 HD3 -0.01 0.11 0.04 -0.04 1.68 1.78 1alaA1 LYS 186 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1alaA1 LYS 186 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1alaA1 TRP 187 H -0.70 0.60 -0.03 -0.55 7.97 7.29 1alaA1 TRP 187 HA -0.23 0.00 0.17 -0.75 4.62 3.81 1alaA1 TRP 187 HB2 -0.11 0.09 -0.03 -0.04 3.23 3.14 1alaA1 TRP 187 HB3 -0.28 -0.11 0.08 -0.04 3.23 2.89 1alaA1 TRP 187 HD1 -0.12 0.06 -0.15 -0.04 7.22 6.98 1alaA1 TRP 187 HE1 -0.12 0.17 -0.01 -0.04 10.20 10.20 1alaA1 TRP 187 HE3 -1.83 -0.06 -0.07 -0.04 7.59 5.59 1alaA1 TRP 187 HZ2 -0.17 0.01 -0.02 -0.04 7.44 7.22 1alaA1 TRP 187 HZ3 -0.61 -0.08 -0.01 -0.04 7.13 6.39 1alaA1 TRP 187 HH2 -0.17 -0.09 -0.00 -0.04 7.19 6.90 1alaA1 GLY 188 H -0.04 0.19 -0.73 -0.55 8.43 7.30 1alaA1 GLY 188 HA2 0.07 0.01 0.39 -0.51 4.01 3.97 1alaA1 GLY 188 HA3 0.01 0.24 0.24 -0.51 4.01 3.98 1alaA1 THR 189 H 0.07 0.22 -0.06 -0.55 8.28 7.97 1alaA1 THR 189 HA 0.03 0.13 0.58 -0.75 4.39 4.37 1alaA1 THR 189 HB 0.01 -0.16 0.12 -0.04 4.32 4.25 1alaA1 THR 189 HG23 0.01 0.05 0.03 -0.04 1.22 1.28 1alaA1 ASP 190 H -0.01 0.17 0.15 -0.55 8.40 8.16 1alaA1 ASP 190 HA -0.03 0.05 0.35 -0.75 4.63 4.25 1alaA1 ASP 190 HB2 0.05 0.14 -0.22 -0.04 2.71 2.64 1alaA1 ASP 190 HB3 0.08 -0.02 0.33 -0.04 2.70 3.06 1alaA1 GLU 191 H -0.19 0.11 -0.06 -0.55 8.60 7.91 1alaA1 GLU 191 HA -1.74 0.22 0.34 -0.75 4.29 2.36 1alaA1 GLU 191 HB2 -0.66 -0.06 0.06 -0.04 2.09 1.38 1alaA1 GLU 191 HB3 -0.73 0.01 -0.09 -0.04 1.99 1.14 1alaA1 GLU 191 HG2 -0.31 -0.01 -0.06 -0.04 2.34 1.93 1alaA1 GLU 191 HG3 0.14 0.13 -0.26 -0.04 2.34 2.31 1alaA1 GLU 192 H -0.18 0.07 -0.08 -0.55 8.60 7.86 1alaA1 GLU 192 HA -0.08 0.10 0.29 -0.75 4.29 3.85 1alaA1 GLU 192 HB2 0.00 0.00 0.07 -0.04 2.09 2.13 1alaA1 GLU 192 HB3 -0.04 0.00 -0.02 -0.04 1.99 1.89 1alaA1 GLU 192 HG2 -0.02 0.03 -0.14 -0.04 2.34 2.16 1alaA1 GLU 192 HG3 -0.01 0.02 0.03 -0.04 2.34 2.34 1alaA1 THR 193 H -0.16 0.10 -0.61 -0.55 8.28 7.06 1alaA1 THR 193 HA -0.01 0.14 0.61 -0.75 4.39 4.37 1alaA1 THR 193 HB 0.04 0.19 0.06 -0.04 4.32 4.57 1alaA1 THR 193 HG23 0.09 0.01 -0.11 -0.04 1.22 1.17 1alaA1 PHE 194 H -0.30 0.33 -0.06 -0.55 8.34 7.76 1alaA1 PHE 194 HA 0.14 0.03 0.58 -0.75 4.62 4.62 1alaA1 PHE 194 HB2 0.34 0.01 0.09 -0.04 3.15 3.54 1alaA1 PHE 194 HB3 0.21 0.04 0.03 -0.04 3.06 3.30 1alaA1 PHE 194 HD2 0.13 0.03 -0.17 -0.04 7.28 7.23 1alaA1 PHE 194 HE2 0.09 0.04 -0.24 -0.04 7.38 7.24 1alaA1 PHE 194 HZ 0.14 0.12 -0.09 -0.04 7.32 7.45 1alaA1 ILE 195 H -0.23 0.39 -0.31 -0.55 8.25 7.55 1alaA1 ILE 195 HA 0.11 0.10 0.50 -0.75 4.18 4.13 1alaA1 ILE 195 HB -0.09 0.08 0.03 -0.04 1.89 1.87 1alaA1 ILE 195 HG12 0.07 0.01 -0.04 -0.04 1.49 1.49 1alaA1 ILE 195 HG13 -0.23 0.08 -0.06 -0.04 1.21 0.96 1alaA1 ILE 195 HG23 0.01 0.00 -0.20 -0.04 0.93 0.70 1alaA1 ILE 195 HD13 0.10 -0.05 -0.11 -0.04 0.88 0.78 1alaA1 THR 196 H 0.01 0.24 -0.27 -0.55 8.28 7.71 1alaA1 THR 196 HA 0.02 0.07 0.33 -0.75 4.39 4.05 1alaA1 THR 196 HB 0.03 0.12 0.12 -0.04 4.32 4.55 1alaA1 THR 196 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.13 1alaA1 ILE 197 H 0.10 0.27 -0.20 -0.55 8.25 7.87 1alaA1 ILE 197 HA 0.07 0.04 0.45 -0.75 4.18 3.98 1alaA1 ILE 197 HB 0.20 0.02 0.14 -0.04 1.89 2.21 1alaA1 ILE 197 HG12 0.12 -0.06 0.02 -0.04 1.49 1.53 1alaA1 ILE 197 HG13 0.10 0.01 0.04 -0.04 1.21 1.32 1alaA1 ILE 197 HG23 0.18 0.00 -0.17 -0.04 0.93 0.90 1alaA1 ILE 197 HD13 0.18 -0.00 -0.05 -0.04 0.88 0.97 1alaA1 LEU 198 H 0.15 0.42 -0.12 -0.55 8.37 8.28 1alaA1 LEU 198 HA 0.11 0.08 0.56 -0.75 4.35 4.34 1alaA1 LEU 198 HB2 0.13 0.09 0.11 -0.04 1.64 1.93 1alaA1 LEU 198 HB3 0.07 0.00 -0.05 -0.04 1.64 1.62 1alaA1 LEU 198 HG 0.18 -0.08 -0.00 -0.04 1.64 1.70 1alaA1 LEU 198 HD13 -0.02 0.00 -0.01 -0.04 0.93 0.86 1alaA1 LEU 198 HD23 0.22 0.00 -0.02 -0.04 0.89 1.05 1alaA1 GLY 199 H 0.06 0.36 -0.27 -0.55 8.43 8.03 1alaA1 GLY 199 HA2 0.02 0.11 0.57 -0.51 4.01 4.19 1alaA1 GLY 199 HA3 0.02 0.04 0.24 -0.51 4.01 3.79 1alaA1 THR 200 H 0.02 0.26 -0.21 -0.55 8.28 7.81 1alaA1 THR 200 HA -0.00 0.18 0.94 -0.75 4.39 4.76 1alaA1 THR 200 HB -0.01 -0.02 0.08 -0.04 4.32 4.32 1alaA1 THR 200 HG23 -0.00 -0.02 -0.08 -0.04 1.22 1.09 1alaA1 ARG 201 H 0.01 0.36 0.02 -0.55 8.46 8.30 1alaA1 ARG 201 HA -0.08 -0.01 0.62 -0.75 4.34 4.11 1alaA1 ARG 201 HB2 0.06 0.13 0.07 -0.04 1.90 2.12 1alaA1 ARG 201 HB3 -0.07 -0.16 0.04 -0.04 1.80 1.57 1alaA1 ARG 201 HG2 -0.02 0.02 0.15 -0.04 1.67 1.78 1alaA1 ARG 201 HG3 0.06 -0.03 0.10 -0.04 1.67 1.76 1alaA1 ARG 201 HD2 -0.72 -0.08 0.01 -0.04 3.22 2.39 1alaA1 ARG 201 HD3 -0.21 0.02 0.00 -0.04 3.22 2.99 1alaA1 SER 202 H -0.04 -0.00 0.10 -0.55 8.46 7.97 1alaA1 SER 202 HA -0.00 0.40 0.22 -0.75 4.49 4.36 1alaA1 SER 202 HB2 0.01 -0.20 -0.05 -0.04 3.95 3.67 1alaA1 SER 202 HB3 0.00 0.23 -0.52 -0.04 3.93 3.60 1alaA1 VAL 203 H 0.00 0.18 0.15 -0.55 8.24 8.02 1alaA1 VAL 203 HA -0.03 0.19 0.47 -0.75 4.13 4.01 1alaA1 VAL 203 HB 0.00 -0.07 0.13 -0.04 2.12 2.14 1alaA1 VAL 203 HG13 0.00 0.03 -0.02 -0.04 0.97 0.95 1alaA1 VAL 203 HG23 0.00 0.03 0.05 -0.04 0.95 0.99 1alaA1 SER 204 H 0.00 0.07 -0.06 -0.55 8.46 7.92 1alaA1 SER 204 HA -0.03 0.15 0.52 -0.75 4.49 4.38 1alaA1 SER 204 HB2 -0.00 0.07 0.07 -0.04 3.95 4.05 1alaA1 SER 204 HB3 0.00 0.05 0.10 -0.04 3.93 4.05 1alaA1 HIS 205 H 0.07 0.06 -0.39 -0.55 8.41 7.61 1alaA1 HIS 205 HA -0.05 0.04 0.37 -0.75 4.63 4.24 1alaA1 HIS 205 HB2 -0.03 -0.01 0.02 -0.04 3.26 3.21 1alaA1 HIS 205 HB3 -0.04 0.12 0.00 -0.04 3.20 3.23 1alaA1 HIS 205 HD2 -0.05 0.13 -0.31 -0.04 6.97 6.70 1alaA1 HIS 205 HE1 0.01 -0.12 -0.23 -0.04 7.75 7.36 1alaA1 LEU 206 H -0.06 0.44 -0.26 -0.55 8.37 7.95 1alaA1 LEU 206 HA -0.34 -0.05 0.49 -0.75 4.35 3.70 1alaA1 LEU 206 HB2 -0.23 0.13 0.07 -0.04 1.64 1.56 1alaA1 LEU 206 HB3 -0.65 -0.04 -0.02 -0.04 1.64 0.89 1alaA1 LEU 206 HG 0.05 -0.01 -0.11 -0.04 1.64 1.53 1alaA1 LEU 206 HD13 0.03 0.02 -0.02 -0.04 0.93 0.91 1alaA1 LEU 206 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 1alaA1 ARG 207 H -0.24 0.52 -0.22 -0.55 8.46 7.97 1alaA1 ARG 207 HA -0.23 0.05 0.48 -0.75 4.34 3.88 1alaA1 ARG 207 HB2 -0.08 0.05 0.12 -0.04 1.90 1.95 1alaA1 ARG 207 HB3 -0.03 -0.04 0.04 -0.04 1.80 1.74 1alaA1 ARG 207 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.59 1alaA1 ARG 207 HG3 -0.09 0.27 0.11 -0.04 1.67 1.91 1alaA1 ARG 207 HD2 -0.02 -0.13 -0.02 -0.04 3.22 3.01 1alaA1 ARG 207 HD3 0.01 -0.06 0.05 -0.04 3.22 3.17 1alaA1 ARG 208 H -0.19 0.35 -0.36 -0.55 8.46 7.71 1alaA1 ARG 208 HA -0.06 0.05 0.48 -0.75 4.34 4.05 1alaA1 ARG 208 HB2 -0.12 0.26 0.19 -0.04 1.90 2.18 1alaA1 ARG 208 HB3 -0.22 0.02 0.10 -0.04 1.80 1.66 1alaA1 ARG 208 HG2 -0.07 -0.08 -0.01 -0.04 1.67 1.46 1alaA1 ARG 208 HG3 -0.06 -0.04 0.03 -0.04 1.67 1.56 1alaA1 ARG 208 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.16 1alaA1 ARG 208 HD3 -0.04 0.04 -0.00 -0.04 3.22 3.17 1alaA1 VAL 209 H -0.26 0.36 -0.17 -0.55 8.24 7.62 1alaA1 VAL 209 HA -0.04 0.03 0.38 -0.75 4.13 3.74 1alaA1 VAL 209 HB -0.24 0.18 0.20 -0.04 2.12 2.22 1alaA1 VAL 209 HG13 0.18 -0.02 -0.17 -0.04 0.97 0.92 1alaA1 VAL 209 HG23 -0.19 0.05 0.04 -0.04 0.95 0.81 1alaA1 PHE 210 H -0.18 0.57 -0.14 -0.55 8.34 8.04 1alaA1 PHE 210 HA 0.07 -0.04 0.45 -0.75 4.62 4.35 1alaA1 PHE 210 HB2 0.01 0.12 0.10 -0.04 3.15 3.34 1alaA1 PHE 210 HB3 0.00 -0.12 0.08 -0.04 3.06 2.99 1alaA1 PHE 210 HD2 -0.02 -0.06 -0.04 -0.04 7.28 7.12 1alaA1 PHE 210 HE2 -0.03 0.03 -0.04 -0.04 7.38 7.29 1alaA1 PHE 210 HZ -0.04 0.04 -0.05 -0.04 7.32 7.22 1alaA1 ASP 211 H 0.10 0.43 -0.38 -0.55 8.40 8.00 1alaA1 ASP 211 HA 0.10 0.03 0.46 -0.75 4.63 4.46 1alaA1 ASP 211 HB2 0.03 0.14 0.18 -0.04 2.71 3.02 1alaA1 ASP 211 HB3 0.03 -0.03 0.02 -0.04 2.70 2.68 1alaA1 LYS 212 H 0.06 0.47 -0.10 -0.55 8.42 8.29 1alaA1 LYS 212 HA 0.02 0.02 0.39 -0.75 4.32 3.99 1alaA1 LYS 212 HB2 0.01 0.09 0.13 -0.04 1.87 2.06 1alaA1 LYS 212 HB3 0.07 0.13 0.20 -0.04 1.79 2.14 1alaA1 LYS 212 HG2 0.02 0.01 -0.07 -0.04 1.46 1.38 1alaA1 LYS 212 HG3 0.01 -0.02 -0.10 -0.04 1.46 1.30 1alaA1 LYS 212 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 1alaA1 LYS 212 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1alaA1 LYS 212 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.90 1alaA1 LYS 212 HE3 -0.01 -0.04 -0.14 -0.04 2.99 2.76 1alaA1 TYR 213 H 0.24 0.66 -0.08 -0.55 8.29 8.56 1alaA1 TYR 213 HA 0.06 -0.00 0.40 -0.75 4.56 4.26 1alaA1 TYR 213 HB2 0.18 -0.01 0.11 -0.04 3.06 3.30 1alaA1 TYR 213 HB3 0.17 0.09 0.21 -0.04 2.98 3.42 1alaA1 TYR 213 HD2 0.18 0.06 -0.11 -0.04 7.15 7.24 1alaA1 TYR 213 HE2 0.22 0.03 -0.48 -0.04 6.85 6.58 1alaA1 MET 214 H 0.26 0.48 -0.20 -0.55 8.47 8.45 1alaA1 MET 214 HA 0.13 0.20 0.35 -0.75 4.52 4.45 1alaA1 MET 214 HB2 0.15 -0.12 -0.02 -0.04 2.15 2.12 1alaA1 MET 214 HB3 0.12 0.19 0.18 -0.04 2.03 2.48 1alaA1 MET 214 HG2 0.04 0.01 -0.08 -0.04 2.63 2.56 1alaA1 MET 214 HG3 0.01 0.01 -0.52 -0.04 2.56 2.02 1alaA1 MET 214 HE3 -0.01 0.00 -0.09 -0.04 2.10 1.96 1alaA1 THR 215 H 0.00 0.34 -0.31 -0.55 8.28 7.77 1alaA1 THR 215 HA -0.06 0.07 0.56 -0.75 4.39 4.21 1alaA1 THR 215 HB -0.05 -0.05 0.07 -0.04 4.32 4.25 1alaA1 THR 215 HG23 -0.01 0.03 -0.00 -0.04 1.22 1.19 1alaA1 ILE 216 H -0.19 0.38 -0.22 -0.55 8.25 7.67 1alaA1 ILE 216 HA -0.27 0.06 0.54 -0.75 4.18 3.76 1alaA1 ILE 216 HB -0.45 0.12 0.21 -0.04 1.89 1.73 1alaA1 ILE 216 HG12 -0.23 -0.05 -0.02 -0.04 1.49 1.16 1alaA1 ILE 216 HG13 -0.16 -0.00 -0.06 -0.04 1.21 0.95 1alaA1 ILE 216 HG23 -1.22 -0.02 -0.13 -0.04 0.93 -0.48 1alaA1 ILE 216 HD13 -0.09 -0.01 -0.18 -0.04 0.88 0.56 1alaA1 SER 217 H -0.41 0.39 0.11 -0.55 8.46 8.01 1alaA1 SER 217 HA -0.16 0.10 0.63 -0.75 4.49 4.31 1alaA1 SER 217 HB2 0.17 -0.02 0.06 -0.04 3.95 4.12 1alaA1 SER 217 HB3 -0.48 0.02 0.14 -0.04 3.93 3.57 1alaA1 GLY 218 H -0.13 0.45 0.01 -0.55 8.43 8.22 1alaA1 GLY 218 HA2 -0.15 0.09 0.32 -0.51 4.01 3.75 1alaA1 GLY 218 HA3 -0.29 0.10 0.66 -0.51 4.01 3.97 1alaA1 PHE 219 H 0.04 0.11 -0.14 -0.55 8.34 7.80 1alaA1 PHE 219 HA 0.07 0.19 0.88 -0.75 4.62 5.01 1alaA1 PHE 219 HB2 0.16 -0.01 -0.21 -0.04 3.15 3.05 1alaA1 PHE 219 HB3 0.11 -0.03 0.01 -0.04 3.06 3.11 1alaA1 PHE 219 HD2 0.06 -0.03 -0.08 -0.04 7.28 7.20 1alaA1 PHE 219 HE2 0.03 -0.01 -0.05 -0.04 7.38 7.32 1alaA1 PHE 219 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.24 1alaA1 GLN 220 H 0.31 0.16 0.14 -0.55 8.47 8.53 1alaA1 GLN 220 HA 0.20 0.12 0.52 -0.75 4.36 4.44 1alaA1 GLN 220 HB2 0.12 0.00 0.17 -0.04 2.15 2.40 1alaA1 GLN 220 HB3 0.04 -0.04 0.04 -0.04 2.02 2.02 1alaA1 GLN 220 HG2 0.11 0.04 -0.00 -0.04 2.40 2.51 1alaA1 GLN 220 HG3 0.07 0.05 0.02 -0.04 2.39 2.49 1alaA1 GLN 220 HE21 0.06 0.02 -0.03 -0.04 6.97 6.98 1alaA1 GLN 220 HE22 0.04 0.02 -0.02 -0.04 7.69 7.70 1alaA1 ILE 221 H -0.11 0.21 0.13 -0.55 8.25 7.94 1alaA1 ILE 221 HA -0.17 0.12 0.38 -0.75 4.18 3.76 1alaA1 ILE 221 HB -0.85 0.03 0.11 -0.04 1.89 1.14 1alaA1 ILE 221 HG12 -0.43 0.03 -0.10 -0.04 1.49 0.95 1alaA1 ILE 221 HG13 -0.41 0.03 0.02 -0.04 1.21 0.81 1alaA1 ILE 221 HG23 -0.76 0.01 -0.02 -0.04 0.93 0.12 1alaA1 ILE 221 HD13 -0.23 0.00 -0.05 -0.04 0.88 0.56 1alaA1 GLU 222 H -0.15 0.08 -0.28 -0.55 8.60 7.70 1alaA1 GLU 222 HA -0.19 0.12 0.34 -0.75 4.29 3.80 1alaA1 GLU 222 HB2 -0.06 -0.02 -0.10 -0.04 2.09 1.87 1alaA1 GLU 222 HB3 -0.08 0.07 -0.03 -0.04 1.99 1.91 1alaA1 GLU 222 HG2 -0.09 0.06 -0.05 -0.04 2.34 2.22 1alaA1 GLU 222 HG3 -0.20 0.00 -0.05 -0.04 2.34 2.05 1alaA1 GLU 223 H 0.01 0.26 -0.36 -0.55 8.60 7.96 1alaA1 GLU 223 HA -0.02 0.07 0.41 -0.75 4.29 3.99 1alaA1 GLU 223 HB2 0.10 0.17 0.09 -0.04 2.09 2.40 1alaA1 GLU 223 HB3 -0.06 0.00 0.07 -0.04 1.99 1.97 1alaA1 GLU 223 HG2 0.06 0.03 0.02 -0.04 2.34 2.41 1alaA1 GLU 223 HG3 0.09 -0.11 0.06 -0.04 2.34 2.33 1alaA1 THR 224 H 0.05 0.22 -0.62 -0.55 8.28 7.38 1alaA1 THR 224 HA -0.01 0.13 0.45 -0.75 4.39 4.21 1alaA1 THR 224 HB 0.23 0.02 0.13 -0.04 4.32 4.65 1alaA1 THR 224 HG23 0.24 -0.00 -0.14 -0.04 1.22 1.28 1alaA1 ILE 225 H -0.03 0.44 -0.72 -0.55 8.25 7.39 1alaA1 ILE 225 HA 0.02 0.05 0.61 -0.75 4.18 4.10 1alaA1 ILE 225 HB -0.16 0.04 -0.04 -0.04 1.89 1.69 1alaA1 ILE 225 HG12 -0.43 -0.03 -0.11 -0.04 1.49 0.88 1alaA1 ILE 225 HG13 -0.07 0.05 -0.93 -0.04 1.21 0.22 1alaA1 ILE 225 HG23 -0.14 -0.00 -0.34 -0.04 0.93 0.41 1alaA1 ILE 225 HD13 -0.82 -0.02 -0.16 -0.04 0.88 -0.16 1alaA1 ASP 226 H -0.02 0.15 0.03 -0.55 8.40 8.01 1alaA1 ASP 226 HA -0.05 0.10 0.66 -0.75 4.63 4.59 1alaA1 ASP 226 HB2 -0.03 0.07 0.04 -0.04 2.71 2.75 1alaA1 ASP 226 HB3 -0.03 0.01 0.08 -0.04 2.70 2.72 1alaA1 ARG 227 H -0.07 0.15 0.17 -0.55 8.46 8.15 1alaA1 ARG 227 HA -0.09 0.09 0.32 -0.75 4.34 3.91 1alaA1 ARG 227 HB2 -0.19 0.05 -0.03 -0.04 1.90 1.69 1alaA1 ARG 227 HB3 -0.10 0.08 0.07 -0.04 1.80 1.81 1alaA1 ARG 227 HG2 -0.08 0.09 0.16 -0.04 1.67 1.80 1alaA1 ARG 227 HG3 -0.12 -0.71 0.22 -0.04 1.67 1.01 1alaA1 ARG 227 HD2 -0.41 0.05 -0.01 -0.04 3.22 2.81 1alaA1 ARG 227 HD3 -0.09 0.05 0.02 -0.04 3.22 3.16 1alaA1 GLU 228 H -0.12 0.00 0.05 -0.55 8.60 7.99 1alaA1 GLU 228 HA -0.13 0.07 0.39 -0.75 4.29 3.86 1alaA1 GLU 228 HB2 -0.08 0.04 0.06 -0.04 2.09 2.07 1alaA1 GLU 228 HB3 -0.11 -0.03 0.12 -0.04 1.99 1.94 1alaA1 GLU 228 HG2 -0.04 -0.07 0.01 -0.04 2.34 2.20 1alaA1 GLU 228 HG3 -0.04 0.08 -0.26 -0.04 2.34 2.07 1alaA1 THR 229 H -0.05 -0.08 -0.31 -0.55 8.28 7.29 1alaA1 THR 229 HA -0.04 0.10 0.40 -0.75 4.39 4.10 1alaA1 THR 229 HB -0.03 0.03 0.06 -0.04 4.32 4.34 1alaA1 THR 229 HG23 -0.03 0.01 0.01 -0.04 1.22 1.16 1alaA1 SER 230 H -0.03 0.01 0.08 -0.55 8.46 7.97 1alaA1 SER 230 HA -0.05 0.27 0.64 -0.75 4.49 4.59 1alaA1 SER 230 HB2 -0.02 0.02 0.12 -0.04 3.95 4.02 1alaA1 SER 230 HB3 -0.03 -0.04 0.06 -0.04 3.93 3.88 1alaA1 GLY 231 H -0.05 0.05 0.10 -0.55 8.43 7.98 1alaA1 GLY 231 HA2 -0.05 -0.00 0.43 -0.51 4.01 3.88 1alaA1 GLY 231 HA3 -0.03 0.12 0.56 -0.51 4.01 4.15 1alaA1 ASP 232 H -0.15 0.16 0.19 -0.55 8.40 8.05 1alaA1 ASP 232 HA -0.30 0.21 0.45 -0.75 4.63 4.23 1alaA1 ASP 232 HB2 -0.50 -0.05 0.17 -0.04 2.71 2.29 1alaA1 ASP 232 HB3 -1.75 0.03 -0.03 -0.04 2.70 0.91 1alaA1 LEU 233 H -0.04 0.07 0.01 -0.55 8.37 7.86 1alaA1 LEU 233 HA 0.25 0.12 0.50 -0.75 4.35 4.46 1alaA1 LEU 233 HB2 0.22 -0.12 0.05 -0.04 1.64 1.74 1alaA1 LEU 233 HB3 0.11 0.06 0.07 -0.04 1.64 1.84 1alaA1 LEU 233 HG 0.15 0.05 -0.22 -0.04 1.64 1.58 1alaA1 LEU 233 HD13 0.23 -0.03 -0.22 -0.04 0.93 0.87 1alaA1 LEU 233 HD23 0.23 0.01 -0.06 -0.04 0.89 1.03 1alaA1 GLU 234 H -0.02 0.01 -0.37 -0.55 8.60 7.67 1alaA1 GLU 234 HA -0.13 0.07 0.31 -0.75 4.29 3.78 1alaA1 GLU 234 HB2 -0.05 0.24 0.15 -0.04 2.09 2.38 1alaA1 GLU 234 HB3 -0.10 0.08 -0.08 -0.04 1.99 1.85 1alaA1 GLU 234 HG2 0.00 0.09 0.02 -0.04 2.34 2.42 1alaA1 GLU 234 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.23 1alaA1 LYS 235 H -0.07 0.42 -0.22 -0.55 8.42 8.00 1alaA1 LYS 235 HA -0.06 0.12 0.28 -0.75 4.32 3.91 1alaA1 LYS 235 HB2 -0.08 0.06 0.05 -0.04 1.87 1.86 1alaA1 LYS 235 HB3 -0.01 -0.07 -0.24 -0.04 1.79 1.43 1alaA1 LYS 235 HG2 -0.08 -0.13 -0.04 -0.04 1.46 1.16 1alaA1 LYS 235 HG3 -0.05 -0.00 -0.02 -0.04 1.46 1.34 1alaA1 LYS 235 HD2 -0.07 0.02 -0.03 -0.04 1.69 1.57 1alaA1 LYS 235 HD3 -0.08 0.20 -0.03 -0.04 1.68 1.73 1alaA1 LYS 235 HE2 -0.07 0.47 0.07 -0.04 2.99 3.42 1alaA1 LYS 235 HE3 -0.07 -0.23 -0.06 -0.04 2.99 2.60 1alaA1 LEU 236 H 0.03 0.33 -0.43 -0.55 8.37 7.76 1alaA1 LEU 236 HA 0.06 0.06 0.61 -0.75 4.35 4.33 1alaA1 LEU 236 HB2 0.34 -0.03 0.04 -0.04 1.64 1.95 1alaA1 LEU 236 HB3 0.28 0.01 0.16 -0.04 1.64 2.05 1alaA1 LEU 236 HG 0.07 0.03 -0.19 -0.04 1.64 1.51 1alaA1 LEU 236 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.88 1alaA1 LEU 236 HD23 0.02 -0.03 -0.09 -0.04 0.89 0.74 1alaA1 LEU 237 H -0.04 0.78 -0.00 -0.55 8.37 8.57 1alaA1 LEU 237 HA -0.11 -0.02 0.35 -0.75 4.35 3.82 1alaA1 LEU 237 HB2 -0.19 0.18 0.21 -0.04 1.64 1.81 1alaA1 LEU 237 HB3 -0.44 0.05 -0.04 -0.04 1.64 1.17 1alaA1 LEU 237 HG -0.60 -0.02 -0.05 -0.04 1.64 0.93 1alaA1 LEU 237 HD13 0.11 -0.02 -0.06 -0.04 0.93 0.92 1alaA1 LEU 237 HD23 -0.26 -0.01 -0.13 -0.04 0.89 0.44 1alaA1 LEU 238 H -0.15 0.53 -0.29 -0.55 8.37 7.91 1alaA1 LEU 238 HA -0.19 -0.04 0.36 -0.75 4.35 3.72 1alaA1 LEU 238 HB2 -0.15 0.22 0.03 -0.04 1.64 1.70 1alaA1 LEU 238 HB3 -0.07 0.09 0.01 -0.04 1.64 1.63 1alaA1 LEU 238 HG -0.06 -0.05 -0.11 -0.04 1.64 1.38 1alaA1 LEU 238 HD13 -0.16 -0.00 -0.02 -0.04 0.93 0.71 1alaA1 LEU 238 HD23 -0.09 0.00 -0.20 -0.04 0.89 0.57 1alaA1 ALA 239 H -0.05 0.44 -0.23 -0.55 8.40 8.02 1alaA1 ALA 239 HA -0.01 0.00 0.37 -0.75 4.34 3.94 1alaA1 ALA 239 HB3 -0.10 0.02 0.03 -0.04 1.41 1.32 1alaA1 VAL 240 H -0.10 0.53 -0.20 -0.55 8.24 7.92 1alaA1 VAL 240 HA -0.12 0.11 0.44 -0.75 4.13 3.80 1alaA1 VAL 240 HB -0.06 0.09 0.15 -0.04 2.12 2.25 1alaA1 VAL 240 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.80 1alaA1 VAL 240 HG23 -0.04 0.01 -0.01 -0.04 0.95 0.87 1alaA1 VAL 241 H -0.14 0.66 -0.05 -0.55 8.24 8.16 1alaA1 VAL 241 HA -0.02 0.00 0.30 -0.75 4.13 3.65 1alaA1 VAL 241 HB -0.27 0.15 0.11 -0.04 2.12 2.08 1alaA1 VAL 241 HG13 -0.65 -0.04 -0.15 -0.04 0.97 0.10 1alaA1 VAL 241 HG23 -0.42 0.02 -0.04 -0.04 0.95 0.46 1alaA1 LYS 242 H -0.10 0.48 -0.29 -0.55 8.42 7.95 1alaA1 LYS 242 HA -0.01 -0.02 0.55 -0.75 4.32 4.08 1alaA1 LYS 242 HB2 0.05 0.15 0.06 -0.04 1.87 2.09 1alaA1 LYS 242 HB3 0.11 -0.08 0.01 -0.04 1.79 1.79 1alaA1 LYS 242 HG2 -0.01 -0.10 -0.02 -0.04 1.46 1.29 1alaA1 LYS 242 HG3 -0.05 0.19 0.07 -0.04 1.46 1.63 1alaA1 LYS 242 HD2 0.20 0.03 -0.06 -0.04 1.69 1.82 1alaA1 LYS 242 HD3 0.12 -0.06 -0.04 -0.04 1.68 1.66 1alaA1 LYS 242 HE2 -0.03 -0.00 -0.04 -0.04 2.99 2.88 1alaA1 LYS 242 HE3 0.02 -0.02 -0.11 -0.04 2.99 2.85 1alaA1 CYS 243 H -0.17 0.46 -0.22 -0.55 8.50 8.03 1alaA1 CYS 243 HA -0.10 -0.04 0.27 -0.75 4.58 3.95 1alaA1 CYS 243 HB2 -0.22 0.16 0.09 -0.04 2.97 2.96 1alaA1 CYS 243 HB3 -0.14 0.00 0.03 -0.04 2.97 2.81 1alaA1 ILE 244 H 0.02 0.57 -0.21 -0.55 8.25 8.08 1alaA1 ILE 244 HA 0.04 0.00 0.36 -0.75 4.18 3.83 1alaA1 ILE 244 HB 0.29 0.07 0.08 -0.04 1.89 2.29 1alaA1 ILE 244 HG12 0.02 -0.08 -0.02 -0.04 1.49 1.37 1alaA1 ILE 244 HG13 0.03 -0.02 -0.02 -0.04 1.21 1.15 1alaA1 ILE 244 HG23 -0.02 -0.05 -0.19 -0.04 0.93 0.63 1alaA1 ILE 244 HD13 0.09 0.14 -0.06 -0.04 0.88 1.00 1alaA1 ARG 245 H 0.11 0.35 -0.20 -0.55 8.46 8.17 1alaA1 ARG 245 HA 0.10 0.04 0.64 -0.75 4.34 4.37 1alaA1 ARG 245 HB2 0.07 0.03 0.02 -0.04 1.90 1.98 1alaA1 ARG 245 HB3 0.09 -0.06 0.06 -0.04 1.80 1.84 1alaA1 ARG 245 HG2 0.26 -0.08 0.01 -0.04 1.67 1.82 1alaA1 ARG 245 HG3 0.09 0.31 0.10 -0.04 1.67 2.14 1alaA1 ARG 245 HD2 0.02 0.02 -0.02 -0.04 3.22 3.20 1alaA1 ARG 245 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 1alaA1 SER 246 H 0.05 0.66 -0.06 -0.55 8.46 8.57 1alaA1 SER 246 HA 0.06 0.06 0.43 -0.75 4.49 4.29 1alaA1 SER 246 HB2 0.06 0.22 -0.06 -0.04 3.95 4.13 1alaA1 SER 246 HB3 0.07 -0.04 0.02 -0.04 3.93 3.95 1alaA1 VAL 247 H 0.07 0.20 0.14 -0.55 8.24 8.10 1alaA1 VAL 247 HA 0.06 0.11 0.59 -0.75 4.13 4.14 1alaA1 VAL 247 HB 0.14 -0.03 0.17 -0.04 2.12 2.36 1alaA1 VAL 247 HG13 0.31 -0.00 -0.01 -0.04 0.97 1.22 1alaA1 VAL 247 HG23 0.04 0.04 0.10 -0.04 0.95 1.09 1alaA1 PRO 248 HA 0.26 0.05 0.35 -0.51 4.44 4.59 1alaA1 PRO 248 HB2 0.11 0.06 -0.09 -0.04 2.28 2.32 1alaA1 PRO 248 HB3 0.11 -0.01 -0.19 -0.04 2.02 1.88 1alaA1 PRO 248 HG2 0.08 0.11 0.05 -0.04 2.03 2.23 1alaA1 PRO 248 HG3 0.10 0.04 0.07 -0.04 2.03 2.21 1alaA1 PRO 248 HD2 0.10 0.08 0.03 -0.04 3.68 3.85 1alaA1 PRO 248 HD3 0.12 0.12 0.20 -0.04 3.65 4.05 1alaA1 ALA 249 H 0.12 0.18 -0.36 -0.55 8.40 7.79 1alaA1 ALA 249 HA 0.12 0.02 0.45 -0.75 4.34 4.18 1alaA1 ALA 249 HB3 0.07 0.06 0.01 -0.04 1.41 1.51 1alaA1 TYR 250 H 0.19 0.49 -0.23 -0.55 8.29 8.19 1alaA1 TYR 250 HA -0.01 0.03 0.40 -0.75 4.56 4.22 1alaA1 TYR 250 HB2 -0.10 0.07 -0.06 -0.04 3.06 2.93 1alaA1 TYR 250 HB3 -0.20 0.35 0.22 -0.04 2.98 3.32 1alaA1 TYR 250 HD2 -0.78 -0.00 -0.05 -0.04 7.15 6.27 1alaA1 TYR 250 HE2 -0.39 -0.02 -0.06 -0.04 6.85 6.33 1alaA1 PHE 251 H 0.13 0.53 -0.08 -0.55 8.34 8.37 1alaA1 PHE 251 HA -0.23 0.03 0.45 -0.75 4.62 4.12 1alaA1 PHE 251 HB2 0.08 0.06 0.05 -0.04 3.15 3.30 1alaA1 PHE 251 HB3 0.04 -0.05 -0.07 -0.04 3.06 2.93 1alaA1 PHE 251 HD2 0.07 -0.03 -0.09 -0.04 7.28 7.19 1alaA1 PHE 251 HE2 0.15 0.00 -0.08 -0.04 7.38 7.41 1alaA1 PHE 251 HZ 0.18 0.03 -0.11 -0.04 7.32 7.38 1alaA1 ALA 252 H 0.20 0.45 -0.29 -0.55 8.40 8.21 1alaA1 ALA 252 HA 0.36 0.00 0.40 -0.75 4.34 4.34 1alaA1 ALA 252 HB3 0.30 0.05 0.08 -0.04 1.41 1.80 1alaA1 GLU 253 H 0.16 0.51 -0.20 -0.55 8.60 8.52 1alaA1 GLU 253 HA -0.09 0.03 0.44 -0.75 4.29 3.92 1alaA1 GLU 253 HB2 0.24 0.04 0.10 -0.04 2.09 2.43 1alaA1 GLU 253 HB3 0.06 0.19 0.15 -0.04 1.99 2.35 1alaA1 GLU 253 HG2 0.24 -0.01 -0.22 -0.04 2.34 2.31 1alaA1 GLU 253 HG3 0.40 -0.04 0.01 -0.04 2.34 2.67 1alaA1 THR 254 H -0.07 0.38 -0.30 -0.55 8.28 7.74 1alaA1 THR 254 HA -0.01 0.04 0.33 -0.75 4.39 4.00 1alaA1 THR 254 HB 0.00 0.08 0.11 -0.04 4.32 4.47 1alaA1 THR 254 HG23 0.05 -0.03 -0.15 -0.04 1.22 1.05 1alaA1 LEU 255 H 0.12 0.53 -0.28 -0.55 8.37 8.20 1alaA1 LEU 255 HA 0.08 -0.02 0.35 -0.75 4.35 4.01 1alaA1 LEU 255 HB2 0.27 0.17 0.14 -0.04 1.64 2.17 1alaA1 LEU 255 HB3 0.12 -0.07 -0.05 -0.04 1.64 1.59 1alaA1 LEU 255 HG 0.13 0.13 0.02 -0.04 1.64 1.88 1alaA1 LEU 255 HD13 0.01 -0.03 -0.09 -0.04 0.93 0.78 1alaA1 LEU 255 HD23 0.03 -0.03 -0.02 -0.04 0.89 0.83 1alaA1 TYR 256 H 0.09 0.58 -0.14 -0.55 8.29 8.27 1alaA1 TYR 256 HA -0.08 0.01 0.47 -0.75 4.56 4.20 1alaA1 TYR 256 HB2 -1.32 -0.00 0.07 -0.04 3.06 1.76 1alaA1 TYR 256 HB3 -1.08 0.04 0.16 -0.04 2.98 2.06 1alaA1 TYR 256 HD2 -1.35 0.01 -0.10 -0.04 7.15 5.67 1alaA1 TYR 256 HE2 -0.43 0.01 -0.03 -0.04 6.85 6.35 1alaA1 TYR 257 H -0.01 0.60 -0.24 -0.55 8.29 8.09 1alaA1 TYR 257 HA -0.19 0.06 0.58 -0.75 4.56 4.26 1alaA1 TYR 257 HB2 -0.02 0.06 0.08 -0.04 3.06 3.14 1alaA1 TYR 257 HB3 -0.04 -0.03 0.11 -0.04 2.98 2.98 1alaA1 TYR 257 HD2 -0.00 0.10 0.00 -0.04 7.15 7.21 1alaA1 TYR 257 HE2 0.09 -0.02 -0.03 -0.04 6.85 6.85 1alaA1 SER 258 H -0.00 0.36 -0.56 -0.55 8.46 7.71 1alaA1 SER 258 HA 0.02 0.06 0.58 -0.75 4.49 4.40 1alaA1 SER 258 HB2 0.03 -0.11 0.18 -0.04 3.95 4.02 1alaA1 SER 258 HB3 0.04 0.12 0.06 -0.04 3.93 4.11 1alaA1 MET 259 H -0.13 0.19 -0.41 -0.55 8.47 7.57 1alaA1 MET 259 HA -0.05 0.19 0.92 -0.75 4.52 4.82 1alaA1 MET 259 HB2 -0.11 0.05 -0.04 -0.04 2.15 2.02 1alaA1 MET 259 HB3 -0.07 0.01 -0.02 -0.04 2.03 1.91 1alaA1 MET 259 HG2 -0.02 -0.02 -0.15 -0.04 2.63 2.40 1alaA1 MET 259 HG3 -0.02 -0.09 -0.44 -0.04 2.56 1.97 1alaA1 MET 259 HE3 0.00 0.01 -0.13 -0.04 2.10 1.94 1alaA1 LYS 260 H -0.32 0.19 0.09 -0.55 8.42 7.82 1alaA1 LYS 260 HA -0.23 -0.04 0.61 -0.75 4.32 3.91 1alaA1 LYS 260 HB2 -0.93 0.00 0.11 -0.04 1.87 1.01 1alaA1 LYS 260 HB3 -0.52 0.00 0.18 -0.04 1.79 1.41 1alaA1 LYS 260 HG2 -0.22 -0.04 -0.03 -0.04 1.46 1.13 1alaA1 LYS 260 HG3 -0.08 -0.02 -0.19 -0.04 1.46 1.14 1alaA1 LYS 260 HD2 -0.02 -0.04 -0.03 -0.04 1.69 1.56 1alaA1 LYS 260 HD3 -0.09 -0.03 0.00 -0.04 1.68 1.52 1alaA1 LYS 260 HE2 -0.14 0.01 0.00 -0.04 2.99 2.82 1alaA1 LYS 260 HE3 -0.01 -0.03 0.00 -0.04 2.99 2.92 1alaA1 GLY 261 H -0.08 0.02 0.17 -0.55 8.43 8.00 1alaA1 GLY 261 HA2 -0.02 -0.09 0.32 -0.51 4.01 3.70 1alaA1 GLY 261 HA3 -0.02 0.13 0.59 -0.51 4.01 4.19 1alaA1 ALA 262 H -0.01 0.01 0.12 -0.55 8.40 7.97 1alaA1 ALA 262 HA -0.01 0.00 0.42 -0.75 4.34 4.00 1alaA1 ALA 262 HB3 -0.01 -0.02 0.10 -0.04 1.41 1.44 1alaA1 GLY 263 H -0.01 0.03 0.20 -0.55 8.43 8.11 1alaA1 GLY 263 HA2 -0.00 -0.05 0.36 -0.51 4.01 3.81 1alaA1 GLY 263 HA3 -0.00 0.01 0.50 -0.51 4.01 4.01 1alaA1 THR 264 H 0.01 0.14 0.23 -0.55 8.28 8.11 1alaA1 THR 264 HA -0.00 0.48 0.73 -0.75 4.39 4.85 1alaA1 THR 264 HB 0.05 -0.22 -0.03 -0.04 4.32 4.08 1alaA1 THR 264 HG23 0.04 -0.02 -0.17 -0.04 1.22 1.04 1alaA1 ASP 265 H 0.02 0.87 0.21 -0.55 8.40 8.95 1alaA1 ASP 265 HA 0.02 0.11 0.74 -0.75 4.63 4.74 1alaA1 ASP 265 HB2 0.02 0.17 0.14 -0.04 2.71 3.01 1alaA1 ASP 265 HB3 0.03 0.01 0.32 -0.04 2.70 3.02 1alaA1 ASP 266 H 0.02 0.38 -0.09 -0.55 8.40 8.16 1alaA1 ASP 266 HA 0.10 0.10 0.46 -0.75 4.63 4.54 1alaA1 ASP 266 HB2 -0.03 0.03 0.08 -0.04 2.71 2.75 1alaA1 ASP 266 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 1alaA1 ASP 267 H 0.02 0.12 -0.17 -0.55 8.40 7.83 1alaA1 ASP 267 HA 0.03 0.10 0.38 -0.75 4.63 4.39 1alaA1 ASP 267 HB2 0.02 -0.00 0.06 -0.04 2.71 2.75 1alaA1 ASP 267 HB3 0.03 0.05 -0.03 -0.04 2.70 2.71 1alaA1 THR 268 H 0.05 0.18 -0.34 -0.55 8.28 7.61 1alaA1 THR 268 HA 0.08 0.10 0.51 -0.75 4.39 4.33 1alaA1 THR 268 HB 0.05 0.14 0.04 -0.04 4.32 4.51 1alaA1 THR 268 HG23 0.08 0.02 -0.18 -0.04 1.22 1.10 1alaA1 LEU 269 H 0.06 0.39 -0.07 -0.55 8.37 8.21 1alaA1 LEU 269 HA 0.04 0.06 0.43 -0.75 4.35 4.13 1alaA1 LEU 269 HB2 0.04 0.11 0.05 -0.04 1.64 1.80 1alaA1 LEU 269 HB3 0.10 -0.04 0.16 -0.04 1.64 1.82 1alaA1 LEU 269 HG 0.03 -0.03 -0.15 -0.04 1.64 1.46 1alaA1 LEU 269 HD13 -0.04 0.00 -0.04 -0.04 0.93 0.82 1alaA1 LEU 269 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 1alaA1 ILE 270 H 0.10 0.54 -0.17 -0.55 8.25 8.17 1alaA1 ILE 270 HA 0.07 0.04 0.37 -0.75 4.18 3.91 1alaA1 ILE 270 HB 0.09 0.11 0.06 -0.04 1.89 2.10 1alaA1 ILE 270 HG12 0.25 -0.03 -0.01 -0.04 1.49 1.67 1alaA1 ILE 270 HG13 0.24 0.02 0.05 -0.04 1.21 1.48 1alaA1 ILE 270 HG23 0.08 -0.00 -0.22 -0.04 0.93 0.74 1alaA1 ILE 270 HD13 0.04 -0.03 -0.06 -0.04 0.88 0.78 1alaA1 ARG 271 H 0.09 0.42 -0.17 -0.55 8.46 8.26 1alaA1 ARG 271 HA 0.29 0.02 0.37 -0.75 4.34 4.26 1alaA1 ARG 271 HB2 0.12 0.11 0.13 -0.04 1.90 2.22 1alaA1 ARG 271 HB3 0.12 0.04 0.11 -0.04 1.80 2.04 1alaA1 ARG 271 HG2 0.20 -0.01 -0.30 -0.04 1.67 1.52 1alaA1 ARG 271 HG3 0.34 -0.03 -0.01 -0.04 1.67 1.92 1alaA1 ARG 271 HD2 0.17 -0.03 -0.07 -0.04 3.22 3.26 1alaA1 ARG 271 HD3 0.10 0.01 -0.04 -0.04 3.22 3.26 1alaA1 VAL 272 H 0.06 0.47 -0.29 -0.55 8.24 7.93 1alaA1 VAL 272 HA -0.14 -0.00 0.43 -0.75 4.13 3.67 1alaA1 VAL 272 HB 0.01 0.11 0.09 -0.04 2.12 2.29 1alaA1 VAL 272 HG13 -0.09 -0.01 -0.10 -0.04 0.97 0.73 1alaA1 VAL 272 HG23 0.15 0.11 -0.01 -0.04 0.95 1.16 1alaA1 MET 273 H -0.03 0.55 -0.03 -0.55 8.47 8.42 1alaA1 MET 273 HA -0.09 -0.02 0.26 -0.75 4.52 3.92 1alaA1 MET 273 HB2 -0.03 0.01 0.11 -0.04 2.15 2.20 1alaA1 MET 273 HB3 -0.07 -0.00 -0.08 -0.04 2.03 1.84 1alaA1 MET 273 HG2 -0.04 0.21 0.02 -0.04 2.63 2.77 1alaA1 MET 273 HG3 -0.08 -0.06 -0.04 -0.04 2.56 2.34 1alaA1 MET 273 HE3 -0.11 -0.01 -0.07 -0.04 2.10 1.87 1alaA1 VAL 274 H -0.05 0.52 -0.26 -0.55 8.24 7.90 1alaA1 VAL 274 HA -0.13 0.05 0.47 -0.75 4.13 3.76 1alaA1 VAL 274 HB -0.04 0.08 0.11 -0.04 2.12 2.22 1alaA1 VAL 274 HG13 -0.17 -0.02 -0.21 -0.04 0.97 0.53 1alaA1 VAL 274 HG23 -0.00 -0.02 -0.04 -0.04 0.95 0.85 1alaA1 SER 275 H -0.25 0.59 -0.03 -0.55 8.46 8.23 1alaA1 SER 275 HA -0.56 0.00 0.37 -0.75 4.49 3.55 1alaA1 SER 275 HB2 -0.21 -0.09 0.02 -0.04 3.95 3.64 1alaA1 SER 275 HB3 -0.39 -0.05 0.12 -0.04 3.93 3.57 1alaA1 ARG 276 H -0.24 0.73 -0.25 -0.55 8.46 8.14 1alaA1 ARG 276 HA -0.19 0.15 0.99 -0.75 4.34 4.54 1alaA1 ARG 276 HB2 -0.23 0.13 -0.04 -0.04 1.90 1.71 1alaA1 ARG 276 HB3 -0.22 -0.23 0.12 -0.04 1.80 1.43 1alaA1 ARG 276 HG2 -0.53 0.18 0.02 -0.04 1.67 1.30 1alaA1 ARG 276 HG3 -0.91 -0.03 -0.07 -0.04 1.67 0.63 1alaA1 ARG 276 HD2 -0.31 0.00 -0.57 -0.04 3.22 2.30 1alaA1 ARG 276 HD3 -0.78 0.03 -0.13 -0.04 3.22 2.30 1alaA1 SER 277 H -0.17 0.52 -0.29 -0.55 8.46 7.97 1alaA1 SER 277 HA -0.10 0.02 0.50 -0.75 4.49 4.15 1alaA1 SER 277 HB2 -0.08 -0.02 0.14 -0.04 3.95 3.94 1alaA1 SER 277 HB3 -0.11 0.34 0.30 -0.04 3.93 4.42 1alaA1 GLU 278 H -0.12 0.22 -0.28 -0.55 8.60 7.87 1alaA1 GLU 278 HA -0.07 0.16 0.93 -0.75 4.29 4.56 1alaA1 GLU 278 HB2 -0.09 0.01 0.11 -0.04 2.09 2.09 1alaA1 GLU 278 HB3 -0.06 0.01 0.25 -0.04 1.99 2.15 1alaA1 GLU 278 HG2 -0.06 0.28 0.07 -0.04 2.34 2.59 1alaA1 GLU 278 HG3 -0.09 0.01 -0.09 -0.04 2.34 2.12 1alaA1 ILE 279 H -0.10 0.25 -0.23 -0.55 8.25 7.62 1alaA1 ILE 279 HA -0.08 0.25 0.93 -0.75 4.18 4.52 1alaA1 ILE 279 HB -0.09 -0.05 0.18 -0.04 1.89 1.89 1alaA1 ILE 279 HG12 -0.05 0.03 -0.05 -0.04 1.49 1.37 1alaA1 ILE 279 HG13 -0.09 -0.14 -0.31 -0.04 1.21 0.63 1alaA1 ILE 279 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.76 1alaA1 ILE 279 HD13 -0.07 0.04 0.06 -0.04 0.88 0.87 1alaA1 ASP 280 H -0.09 0.20 0.24 -0.55 8.40 8.20 1alaA1 ASP 280 HA -0.07 0.39 0.86 -0.75 4.63 5.05 1alaA1 ASP 280 HB2 0.01 -0.12 0.26 -0.04 2.71 2.83 1alaA1 ASP 280 HB3 -0.02 0.08 -0.02 -0.04 2.70 2.70 1alaA1 LEU 281 H -0.09 0.35 0.25 -0.55 8.37 8.33 1alaA1 LEU 281 HA -0.07 0.00 0.40 -0.75 4.35 3.93 1alaA1 LEU 281 HB2 -0.11 0.07 -0.19 -0.04 1.64 1.37 1alaA1 LEU 281 HB3 -0.08 -0.03 0.15 -0.04 1.64 1.64 1alaA1 LEU 281 HG -0.08 0.06 0.01 -0.04 1.64 1.59 1alaA1 LEU 281 HD13 -0.08 -0.04 0.01 -0.04 0.93 0.78 1alaA1 LEU 281 HD23 -0.09 0.07 -0.01 -0.04 0.89 0.83 1alaA1 LEU 282 H -0.09 0.44 -0.33 -0.55 8.37 7.83 1alaA1 LEU 282 HA -0.19 0.15 0.55 -0.75 4.35 4.10 1alaA1 LEU 282 HB2 -0.08 0.12 -0.33 -0.04 1.64 1.31 1alaA1 LEU 282 HB3 -0.10 -0.04 -0.11 -0.04 1.64 1.35 1alaA1 LEU 282 HG -0.25 -0.06 -0.07 -0.04 1.64 1.22 1alaA1 LEU 282 HD13 -0.06 0.02 -0.01 -0.04 0.93 0.84 1alaA1 LEU 282 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 1alaA1 ASP 283 H -0.09 0.28 -0.07 -0.55 8.40 7.97 1alaA1 ASP 283 HA -0.05 0.09 0.57 -0.75 4.63 4.49 1alaA1 ASP 283 HB2 0.01 0.12 0.23 -0.04 2.71 3.03 1alaA1 ASP 283 HB3 0.06 -0.01 0.11 -0.04 2.70 2.81 1alaA1 ILE 284 H -0.02 0.48 -0.11 -0.55 8.25 8.04 1alaA1 ILE 284 HA 0.12 0.06 0.42 -0.75 4.18 4.03 1alaA1 ILE 284 HB 0.01 0.08 0.08 -0.04 1.89 2.02 1alaA1 ILE 284 HG12 0.24 0.01 0.03 -0.04 1.49 1.73 1alaA1 ILE 284 HG13 0.12 -0.05 0.04 -0.04 1.21 1.28 1alaA1 ILE 284 HG23 0.11 -0.01 -0.26 -0.04 0.93 0.74 1alaA1 ILE 284 HD13 -0.05 -0.01 -0.21 -0.04 0.88 0.56 1alaA1 ARG 285 H -0.08 0.46 -0.19 -0.55 8.46 8.10 1alaA1 ARG 285 HA -0.01 -0.05 0.46 -0.75 4.34 3.98 1alaA1 ARG 285 HB2 -0.18 0.13 0.22 -0.04 1.90 2.03 1alaA1 ARG 285 HB3 -0.04 -0.02 -0.01 -0.04 1.80 1.69 1alaA1 ARG 285 HG2 -0.05 -0.20 0.11 -0.04 1.67 1.48 1alaA1 ARG 285 HG3 -0.08 0.02 0.13 -0.04 1.67 1.69 1alaA1 ARG 285 HD2 -0.04 0.27 0.12 -0.04 3.22 3.53 1alaA1 ARG 285 HD3 -0.09 -0.02 0.07 -0.04 3.22 3.14 1alaA1 HIS 286 H -0.16 0.40 -0.40 -0.55 8.41 7.71 1alaA1 HIS 286 HA 0.06 0.03 0.48 -0.75 4.63 4.45 1alaA1 HIS 286 HB2 0.05 0.12 0.18 -0.04 3.26 3.57 1alaA1 HIS 286 HB3 0.04 -0.06 0.02 -0.04 3.20 3.16 1alaA1 HIS 286 HD2 0.04 -0.07 -0.10 -0.04 6.97 6.79 1alaA1 HIS 286 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.65 1alaA1 GLU 287 H 0.16 0.53 -0.02 -0.55 8.60 8.72 1alaA1 GLU 287 HA 0.08 0.05 0.52 -0.75 4.29 4.18 1alaA1 GLU 287 HB2 0.16 0.13 0.06 -0.04 2.09 2.39 1alaA1 GLU 287 HB3 0.08 -0.04 0.04 -0.04 1.99 2.03 1alaA1 GLU 287 HG2 0.12 0.22 0.01 -0.04 2.34 2.65 1alaA1 GLU 287 HG3 0.11 -0.17 -0.30 -0.04 2.34 1.94 1alaA1 PHE 288 H 0.31 0.49 -0.20 -0.55 8.34 8.38 1alaA1 PHE 288 HA 0.35 0.01 0.40 -0.75 4.62 4.63 1alaA1 PHE 288 HB2 0.14 0.09 0.13 -0.04 3.15 3.47 1alaA1 PHE 288 HB3 0.12 0.03 0.15 -0.04 3.06 3.33 1alaA1 PHE 288 HD2 0.14 0.13 -0.26 -0.04 7.28 7.25 1alaA1 PHE 288 HE2 0.08 -0.00 -0.34 -0.04 7.38 7.08 1alaA1 PHE 288 HZ 0.07 0.03 -0.13 -0.04 7.32 7.25 1alaA1 ARG 289 H 0.31 0.42 -0.13 -0.55 8.46 8.51 1alaA1 ARG 289 HA 0.25 0.41 0.53 -0.75 4.34 4.77 1alaA1 ARG 289 HB2 0.18 -0.06 0.12 -0.04 1.90 2.10 1alaA1 ARG 289 HB3 0.14 0.09 0.08 -0.04 1.80 2.07 1alaA1 ARG 289 HG2 0.09 -0.06 -0.10 -0.04 1.67 1.56 1alaA1 ARG 289 HG3 0.07 0.03 -0.27 -0.04 1.67 1.46 1alaA1 ARG 289 HD2 0.16 0.25 -0.24 -0.04 3.22 3.35 1alaA1 ARG 289 HD3 0.11 -0.13 -0.37 -0.04 3.22 2.78 1alaA1 LYS 290 H 0.06 0.35 -0.18 -0.55 8.42 8.10 1alaA1 LYS 290 HA -0.02 0.05 0.44 -0.75 4.32 4.04 1alaA1 LYS 290 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.87 1alaA1 LYS 290 HB3 0.01 0.04 0.13 -0.04 1.79 1.93 1alaA1 LYS 290 HG2 0.01 -0.02 0.17 -0.04 1.46 1.58 1alaA1 LYS 290 HG3 -0.05 0.02 -0.01 -0.04 1.46 1.38 1alaA1 LYS 290 HD2 0.00 -0.04 -0.00 -0.04 1.69 1.61 1alaA1 LYS 290 HD3 -0.02 -0.01 -0.00 -0.04 1.68 1.61 1alaA1 LYS 290 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1alaA1 LYS 290 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 1alaA1 ASN 291 H -0.16 0.48 -0.07 -0.55 8.53 8.23 1alaA1 ASN 291 HA -0.39 0.04 0.50 -0.75 4.76 4.15 1alaA1 ASN 291 HB2 -0.74 0.08 0.16 -0.04 2.88 2.33 1alaA1 ASN 291 HB3 -0.79 -0.07 0.04 -0.04 2.79 1.93 1alaA1 ASN 291 HD21 -0.05 -0.09 0.06 -0.04 7.03 6.90 1alaA1 ASN 291 HD22 -0.09 -0.03 0.03 -0.04 7.74 7.61 1alaA1 PHE 292 H -0.39 0.89 0.07 -0.55 8.34 8.35 1alaA1 PHE 292 HA -0.35 0.12 0.74 -0.75 4.62 4.37 1alaA1 PHE 292 HB2 -0.84 0.14 0.10 -0.04 3.15 2.52 1alaA1 PHE 292 HB3 -0.55 -0.08 0.09 -0.04 3.06 2.47 1alaA1 PHE 292 HD2 -1.02 -0.00 0.01 -0.04 7.28 6.22 1alaA1 PHE 292 HE2 -0.49 -0.05 -0.14 -0.04 7.38 6.66 1alaA1 PHE 292 HZ -0.30 -0.03 -0.04 -0.04 7.32 6.91 1alaA1 ALA 293 H -0.04 0.36 -0.29 -0.55 8.40 7.89 1alaA1 ALA 293 HA 0.03 0.09 0.31 -0.75 4.34 4.02 1alaA1 ALA 293 HB3 0.01 0.07 0.01 -0.04 1.41 1.46 1alaA1 LYS 294 H 0.20 0.16 -0.45 -0.55 8.42 7.78 1alaA1 LYS 294 HA 0.15 0.14 0.74 -0.75 4.32 4.59 1alaA1 LYS 294 HB2 0.46 -0.01 -0.24 -0.04 1.87 2.04 1alaA1 LYS 294 HB3 0.21 -0.09 0.04 -0.04 1.79 1.91 1alaA1 LYS 294 HG2 0.15 0.08 -0.30 -0.04 1.46 1.35 1alaA1 LYS 294 HG3 0.25 0.10 -0.14 -0.04 1.46 1.62 1alaA1 LYS 294 HD2 0.14 0.02 -0.05 -0.04 1.69 1.76 1alaA1 LYS 294 HD3 0.20 -0.03 -0.07 -0.04 1.68 1.75 1alaA1 LYS 294 HE2 0.14 -0.09 -0.06 -0.04 2.99 2.93 1alaA1 LYS 294 HE3 0.10 0.03 -0.04 -0.04 2.99 3.04 1alaA1 SER 295 H 0.15 0.10 0.10 -0.55 8.46 8.27 1alaA1 SER 295 HA 0.17 0.22 0.72 -0.75 4.49 4.85 1alaA1 SER 295 HB2 0.07 0.03 0.11 -0.04 3.95 4.12 1alaA1 SER 295 HB3 0.09 0.12 0.00 -0.04 3.93 4.10 1alaA1 LEU 296 H -0.15 0.24 0.15 -0.55 8.37 8.06 1alaA1 LEU 296 HA -0.94 0.11 0.38 -0.75 4.35 3.14 1alaA1 LEU 296 HB2 -0.78 0.05 0.10 -0.04 1.64 0.96 1alaA1 LEU 296 HB3 -0.25 0.02 0.17 -0.04 1.64 1.54 1alaA1 LEU 296 HG -0.25 -0.00 -0.15 -0.04 1.64 1.19 1alaA1 LEU 296 HD13 -0.55 0.00 -0.04 -0.04 0.93 0.30 1alaA1 LEU 296 HD23 -0.15 0.02 -0.03 -0.04 0.89 0.68 1alaA1 TYR 297 H 0.05 0.16 -0.08 -0.55 8.29 7.87 1alaA1 TYR 297 HA -0.10 0.08 0.29 -0.75 4.56 4.08 1alaA1 TYR 297 HB2 -0.06 0.27 0.09 -0.04 3.06 3.33 1alaA1 TYR 297 HB3 -0.03 -0.11 0.04 -0.04 2.98 2.83 1alaA1 TYR 297 HD2 -0.04 0.01 -0.17 -0.04 7.15 6.91 1alaA1 TYR 297 HE2 -0.02 0.08 -0.11 -0.04 6.85 6.75 1alaA1 GLN 298 H 0.16 0.05 -0.30 -0.55 8.47 7.83 1alaA1 GLN 298 HA 0.12 0.06 0.40 -0.75 4.36 4.18 1alaA1 GLN 298 HB2 0.09 0.05 0.05 -0.04 2.15 2.30 1alaA1 GLN 298 HB3 0.13 -0.03 0.06 -0.04 2.02 2.14 1alaA1 GLN 298 HG2 0.12 0.00 0.07 -0.04 2.40 2.55 1alaA1 GLN 298 HG3 0.10 0.10 -0.10 -0.04 2.39 2.44 1alaA1 GLN 298 HE21 0.07 0.09 0.04 -0.04 6.97 7.14 1alaA1 GLN 298 HE22 0.11 0.01 0.13 -0.04 7.69 7.90 1alaA1 MET 299 H 0.03 0.45 -0.19 -0.55 8.47 8.20 1alaA1 MET 299 HA 0.04 0.06 0.48 -0.75 4.52 4.35 1alaA1 MET 299 HB2 0.21 0.03 0.04 -0.04 2.15 2.39 1alaA1 MET 299 HB3 -0.03 0.07 0.09 -0.04 2.03 2.12 1alaA1 MET 299 HG2 0.08 0.00 -0.13 -0.04 2.63 2.54 1alaA1 MET 299 HG3 0.00 -0.01 -0.06 -0.04 2.56 2.45 1alaA1 MET 299 HE3 -0.36 0.01 -0.11 -0.04 2.10 1.60 1alaA1 ILE 300 H -0.11 0.54 -0.13 -0.55 8.25 8.00 1alaA1 ILE 300 HA -0.11 0.02 0.41 -0.75 4.18 3.74 1alaA1 ILE 300 HB -0.24 0.13 0.03 -0.04 1.89 1.77 1alaA1 ILE 300 HG12 -0.14 -0.05 -0.07 -0.04 1.49 1.19 1alaA1 ILE 300 HG13 -0.17 0.06 -0.06 -0.04 1.21 1.00 1alaA1 ILE 300 HG23 -0.25 -0.03 -0.26 -0.04 0.93 0.34 1alaA1 ILE 300 HD13 -0.18 -0.02 -0.18 -0.04 0.88 0.46 1alaA1 GLN 301 H -0.13 0.46 -0.15 -0.55 8.47 8.11 1alaA1 GLN 301 HA -0.16 -0.02 0.35 -0.75 4.36 3.78 1alaA1 GLN 301 HB2 -0.03 0.10 0.20 -0.04 2.15 2.38 1alaA1 GLN 301 HB3 -0.02 0.03 -0.14 -0.04 2.02 1.84 1alaA1 GLN 301 HG2 -0.11 -0.04 -0.00 -0.04 2.40 2.20 1alaA1 GLN 301 HG3 -0.07 -0.03 -0.07 -0.04 2.39 2.18 1alaA1 GLN 301 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 1alaA1 GLN 301 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.61 1alaA1 LYS 302 H -0.03 0.30 -0.30 -0.55 8.42 7.84 1alaA1 LYS 302 HA -0.01 0.05 0.59 -0.75 4.32 4.19 1alaA1 LYS 302 HB2 -0.01 0.14 0.16 -0.04 1.87 2.12 1alaA1 LYS 302 HB3 -0.01 -0.02 -0.05 -0.04 1.79 1.68 1alaA1 LYS 302 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 1alaA1 LYS 302 HG3 0.02 0.06 0.05 -0.04 1.46 1.54 1alaA1 LYS 302 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.63 1alaA1 LYS 302 HD3 0.01 0.02 -0.00 -0.04 1.68 1.67 1alaA1 LYS 302 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 1alaA1 LYS 302 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1alaA1 ASP 303 H -0.04 0.22 -0.15 -0.55 8.40 7.88 1alaA1 ASP 303 HA -0.01 0.17 0.82 -0.75 4.63 4.85 1alaA1 ASP 303 HB2 -0.04 0.14 0.12 -0.04 2.71 2.89 1alaA1 ASP 303 HB3 -0.01 -0.14 -0.15 -0.04 2.70 2.36 1alaA1 THR 304 H -0.05 0.42 -0.10 -0.55 8.28 8.00 1alaA1 THR 304 HA 0.07 0.05 0.74 -0.75 4.39 4.51 1alaA1 THR 304 HB -0.11 -0.17 0.01 -0.04 4.32 4.01 1alaA1 THR 304 HG23 -0.07 -0.01 -0.14 -0.04 1.22 0.96 1alaA1 SER 305 H 0.11 0.12 0.17 -0.55 8.46 8.32 1alaA1 SER 305 HA -0.01 0.33 0.89 -0.75 4.49 4.95 1alaA1 SER 305 HB2 0.00 -0.09 0.07 -0.04 3.95 3.90 1alaA1 SER 305 HB3 0.01 0.18 -0.04 -0.04 3.93 4.04 1alaA1 GLY 306 H -0.02 0.26 0.16 -0.55 8.43 8.29 1alaA1 GLY 306 HA2 -0.04 0.16 0.36 -0.51 4.01 3.97 1alaA1 GLY 306 HA3 -0.04 0.01 0.51 -0.51 4.01 3.98 1alaA1 ASP 307 H -0.14 0.21 0.23 -0.55 8.40 8.15 1alaA1 ASP 307 HA -0.14 0.12 0.39 -0.75 4.63 4.25 1alaA1 ASP 307 HB2 -0.69 -0.01 0.08 -0.04 2.71 2.05 1alaA1 ASP 307 HB3 -1.11 0.07 -0.05 -0.04 2.70 1.57 1alaA1 TYR 308 H 0.10 0.16 -0.09 -0.55 8.29 7.91 1alaA1 TYR 308 HA 0.25 0.08 0.45 -0.75 4.56 4.59 1alaA1 TYR 308 HB2 0.10 -0.14 0.06 -0.04 3.06 3.05 1alaA1 TYR 308 HB3 0.02 0.26 0.15 -0.04 2.98 3.37 1alaA1 TYR 308 HD2 0.04 0.01 -0.02 -0.04 7.15 7.14 1alaA1 TYR 308 HE2 0.00 0.06 -0.04 -0.04 6.85 6.83 1alaA1 ARG 309 H -0.01 0.23 -0.55 -0.55 8.46 7.57 1alaA1 ARG 309 HA -0.33 0.07 0.24 -0.75 4.34 3.57 1alaA1 ARG 309 HB2 -0.09 -0.11 -0.41 -0.04 1.90 1.25 1alaA1 ARG 309 HB3 -0.07 0.22 -0.17 -0.04 1.80 1.73 1alaA1 ARG 309 HG2 -0.13 -0.04 -0.37 -0.04 1.67 1.09 1alaA1 ARG 309 HG3 -0.20 -0.03 -0.15 -0.04 1.67 1.25 1alaA1 ARG 309 HD2 -0.11 0.13 0.08 -0.04 3.22 3.28 1alaA1 ARG 309 HD3 -0.07 0.04 -0.62 -0.04 3.22 2.52 1alaA1 LYS 310 H -0.06 0.49 -0.04 -0.55 8.42 8.25 1alaA1 LYS 310 HA -0.07 0.09 0.45 -0.75 4.32 4.03 1alaA1 LYS 310 HB2 -0.01 0.05 -0.03 -0.04 1.87 1.85 1alaA1 LYS 310 HB3 -0.01 0.03 -0.17 -0.04 1.79 1.60 1alaA1 LYS 310 HG2 -0.03 0.03 -0.04 -0.04 1.46 1.37 1alaA1 LYS 310 HG3 -0.05 0.01 -0.16 -0.04 1.46 1.21 1alaA1 LYS 310 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.52 1alaA1 LYS 310 HD3 -0.01 0.05 -0.06 -0.04 1.68 1.61 1alaA1 LYS 310 HE2 -0.02 0.04 -0.06 -0.04 2.99 2.91 1alaA1 LYS 310 HE3 -0.05 -0.06 -0.10 -0.04 2.99 2.73 1alaA1 ALA 311 H 0.04 0.34 -0.37 -0.55 8.40 7.86 1alaA1 ALA 311 HA 0.03 0.13 0.57 -0.75 4.34 4.31 1alaA1 ALA 311 HB3 0.14 0.01 0.07 -0.04 1.41 1.59 1alaA1 LEU 312 H -0.13 0.43 -0.16 -0.55 8.37 7.96 1alaA1 LEU 312 HA -0.12 0.04 0.40 -0.75 4.35 3.93 1alaA1 LEU 312 HB2 -0.36 0.27 0.19 -0.04 1.64 1.70 1alaA1 LEU 312 HB3 -0.27 0.05 -0.05 -0.04 1.64 1.32 1alaA1 LEU 312 HG -0.22 -0.00 -0.08 -0.04 1.64 1.30 1alaA1 LEU 312 HD13 -0.09 -0.01 -0.07 -0.04 0.93 0.72 1alaA1 LEU 312 HD23 -0.77 0.01 -0.10 -0.04 0.89 -0.01 1alaA1 LEU 313 H -0.17 0.49 -0.21 -0.55 8.37 7.92 1alaA1 LEU 313 HA -0.28 -0.01 0.42 -0.75 4.35 3.73 1alaA1 LEU 313 HB2 -0.15 0.07 0.07 -0.04 1.64 1.59 1alaA1 LEU 313 HB3 -0.25 -0.04 -0.06 -0.04 1.64 1.25 1alaA1 LEU 313 HG -0.31 0.23 -0.02 -0.04 1.64 1.50 1alaA1 LEU 313 HD13 -0.36 -0.02 -0.09 -0.04 0.93 0.42 1alaA1 LEU 313 HD23 -0.96 -0.02 -0.08 -0.04 0.89 -0.21 1alaA1 LEU 314 H -0.04 0.36 -0.41 -0.55 8.37 7.73 1alaA1 LEU 314 HA 0.03 0.02 0.45 -0.75 4.35 4.09 1alaA1 LEU 314 HB2 -0.00 0.07 0.11 -0.04 1.64 1.78 1alaA1 LEU 314 HB3 0.01 0.02 0.00 -0.04 1.64 1.63 1alaA1 LEU 314 HG 0.00 0.24 0.11 -0.04 1.64 1.94 1alaA1 LEU 314 HD13 0.02 -0.05 -0.08 -0.04 0.93 0.78 1alaA1 LEU 314 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.84 1alaA1 LEU 315 H -0.04 0.42 -0.23 -0.55 8.37 7.97 1alaA1 LEU 315 HA -0.03 0.11 0.42 -0.75 4.35 4.09 1alaA1 LEU 315 HB2 -0.06 0.06 0.18 -0.04 1.64 1.78 1alaA1 LEU 315 HB3 -0.06 -0.05 -0.04 -0.04 1.64 1.45 1alaA1 LEU 315 HG -0.04 -0.01 -0.04 -0.04 1.64 1.50 1alaA1 LEU 315 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.68 1alaA1 LEU 315 HD23 -0.05 0.02 0.03 -0.04 0.89 0.85 1alaA1 CYS 316 H -0.06 0.44 -0.28 -0.55 8.50 8.06 1alaA1 CYS 316 HA -0.05 -0.04 0.41 -0.75 4.58 4.15 1alaA1 CYS 316 HB2 -0.10 0.08 0.08 -0.04 2.97 2.98 1alaA1 CYS 316 HB3 -0.01 0.11 0.16 -0.04 2.97 3.18 1alaA1 GLY 317 H 0.06 0.48 -0.16 -0.55 8.43 8.26 1alaA1 GLY 317 HA2 0.05 0.08 0.33 -0.51 4.01 3.96 1alaA1 GLY 317 HA3 0.03 0.10 0.48 -0.51 4.01 4.10 1alaA1 GLY 318 H 0.17 0.21 -0.25 -0.55 8.43 8.02 1alaA1 GLY 318 HA2 -0.27 0.06 0.11 -0.51 4.01 3.41 1alaA1 GLY 318 HA3 -0.08 0.19 0.39 -0.51 4.01 4.00