============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 52 rings ring int. center anis. iso. PHE 2 1.000 -4.400 101.193 98.472 -99.200 -91.000 PHE 9 1.000 -11.865 95.334 81.985 -99.200 -91.000 HIS 10 0.900 -6.572 88.305 84.887 -99.200 -91.000 PHE 14 1.000 -0.191 98.600 76.824 -99.200 -91.000 HIS 15 0.900 -3.616 90.514 71.085 -99.200 -91.000 HIS 16 0.900 -4.444 94.334 68.380 -99.200 -91.000 TRP 20 1.040 -8.809 101.719 61.277 -99.200 -91.000 TRP6 20 1.020 -11.043 102.390 61.604 -99.200 -91.000 PHE 31 1.000 4.881 103.487 62.043 -99.200 -91.000 PHE 33 1.000 14.747 100.997 56.086 -99.200 -91.000 HIS 52 0.900 -9.971 94.473 57.487 -99.200 -91.000 PHE 64 1.000 3.945 99.435 66.663 -99.200 -91.000 PHE 66 1.000 1.475 99.963 60.688 -99.200 -91.000 TYR 70 0.840 -8.680 95.658 49.849 -99.200 -91.000 HIS 72 0.900 -13.720 102.270 43.529 -99.200 -91.000 PHE 84 1.000 -12.380 98.637 57.865 -99.200 -91.000 PHE 92 1.000 -8.840 107.159 62.941 -99.200 -91.000 HIS 96 0.900 -8.873 111.799 63.891 -99.200 -91.000 PHE 114 1.000 -19.671 95.782 75.041 -99.200 -91.000 PHE 126 1.000 -18.290 94.610 66.374 -99.200 -91.000 PHE 135 1.000 -7.501 83.966 68.968 -99.200 -91.000 TYR 143 0.840 -7.254 108.446 74.570 -99.200 -91.000 TYR 150 0.840 -12.139 95.893 77.017 -99.200 -91.000 TYR 153 0.840 -5.012 85.146 72.704 -99.200 -91.000 PHE 162 1.000 -3.544 90.696 65.243 -99.200 -91.000 PHE 166 1.000 -5.612 90.015 60.741 -99.200 -91.000 TYR 177 0.840 16.060 97.470 63.042 -99.200 -91.000 PHE 182 1.000 2.673 98.415 71.702 -99.200 -91.000 HIS 184 0.900 5.222 105.695 78.508 -99.200 -91.000 TYR 198 0.840 -15.560 107.090 79.019 -99.200 -91.000 PHE 199 1.000 -8.343 104.728 80.391 -99.200 -91.000 PHE 202 1.000 -13.909 102.477 79.905 -99.200 -91.000 PHE 205 1.000 -7.168 99.540 83.003 -99.200 -91.000 HIS 206 0.900 -3.502 101.034 90.112 -99.200 -91.000 PHE 208 1.000 3.084 103.329 87.976 -99.200 -91.000 PHE 211 1.000 4.815 112.766 85.973 -99.200 -91.000 HIS 236 0.900 -6.031 126.115 77.189 -99.200 -91.000 PHE 247 1.000 -2.405 114.318 69.117 -99.200 -91.000 HIS 250 0.900 -0.974 121.478 63.268 -99.200 -91.000 HIS 251 0.900 -5.757 113.001 66.310 -99.200 -91.000 HIS 258 0.900 4.564 109.929 74.582 -99.200 -91.000 PHE 282 1.000 9.289 105.536 62.041 -99.200 -91.000 PHE 284 1.000 15.242 107.978 66.746 -99.200 -91.000 TYR 292 0.840 20.365 115.984 79.037 -99.200 -91.000 TYR 293 0.840 24.041 113.905 76.626 -99.200 -91.000 PHE 331 1.000 10.109 111.910 74.316 -99.200 -91.000 PHE 342 1.000 5.640 112.779 70.548 -99.200 -91.000 TYR 361 0.840 6.859 92.030 88.127 -99.200 -91.000 PHE 369 1.000 5.410 106.918 83.192 -99.200 -91.000 PHE 374 1.000 10.133 120.487 83.448 -99.200 -91.000 PHE 378 1.000 7.947 122.603 78.241 -99.200 -91.000 TYR 384 0.840 12.119 121.599 63.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sp8A1 ARG 36 HA -0.05 -0.05 0.20 -0.75 4.34 3.69 1sp8A1 ARG 36 HB2 -0.00 -0.03 0.02 -0.04 1.90 1.84 1sp8A1 ARG 36 HB3 -0.02 -0.02 0.06 -0.04 1.80 1.78 1sp8A1 ARG 36 HG2 0.01 -0.01 0.01 -0.04 1.67 1.64 1sp8A1 ARG 36 HG3 0.07 -0.17 0.09 -0.04 1.67 1.61 1sp8A1 ARG 36 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.11 1sp8A1 ARG 36 HD3 0.07 0.02 -0.40 -0.04 3.22 2.87 1sp8A1 PHE 37 H 0.11 0.19 0.09 -0.55 8.34 8.18 1sp8A1 PHE 37 HA -0.07 0.11 0.83 -0.75 4.62 4.73 1sp8A1 PHE 37 HB2 -0.05 -0.03 0.01 -0.04 3.15 3.04 1sp8A1 PHE 37 HB3 -0.06 0.00 0.14 -0.04 3.06 3.11 1sp8A1 PHE 37 HD2 -0.06 -0.01 -0.04 -0.04 7.28 7.14 1sp8A1 PHE 37 HE2 -0.05 0.01 -0.07 -0.04 7.38 7.22 1sp8A1 PHE 37 HZ -0.05 0.03 -0.06 -0.04 7.32 7.21 1sp8A1 ASN 38 H -0.31 0.19 0.11 -0.55 8.53 7.97 1sp8A1 ASN 38 HA -0.73 0.21 0.83 -0.75 4.76 4.32 1sp8A1 ASN 38 HB2 -0.23 0.06 0.02 -0.04 2.88 2.69 1sp8A1 ASN 38 HB3 -0.27 -0.01 0.21 -0.04 2.79 2.67 1sp8A1 ASN 38 HD21 -0.01 0.27 0.08 -0.04 7.03 7.33 1sp8A1 ASN 38 HD22 -0.05 -0.03 0.02 -0.04 7.74 7.64 1sp8A1 PRO 39 HA -0.77 0.08 0.35 -0.51 4.44 3.60 1sp8A1 PRO 39 HB2 -0.12 0.05 -0.01 -0.04 2.28 2.15 1sp8A1 PRO 39 HB3 -0.21 0.02 0.05 -0.04 2.02 1.85 1sp8A1 PRO 39 HG2 -0.28 -0.14 0.02 -0.04 2.03 1.58 1sp8A1 PRO 39 HG3 -0.14 0.05 0.06 -0.04 2.03 1.97 1sp8A1 PRO 39 HD2 -1.04 0.05 0.26 -0.04 3.68 2.91 1sp8A1 PRO 39 HD3 -0.61 0.39 0.18 -0.04 3.65 3.57 1sp8A1 ARG 40 H -0.52 0.06 -0.39 -0.55 8.46 7.05 1sp8A1 ARG 40 HA -0.13 -0.06 0.29 -0.75 4.34 3.69 1sp8A1 ARG 40 HB2 -0.12 0.18 -0.15 -0.04 1.90 1.76 1sp8A1 ARG 40 HB3 -0.08 -0.07 0.21 -0.04 1.80 1.83 1sp8A1 ARG 40 HG2 -0.11 0.00 0.07 -0.04 1.67 1.60 1sp8A1 ARG 40 HG3 -0.21 0.12 -0.12 -0.04 1.67 1.42 1sp8A1 ARG 40 HD2 -0.08 0.02 -0.02 -0.04 3.22 3.11 1sp8A1 ARG 40 HD3 -0.06 -0.06 0.01 -0.04 3.22 3.07 1sp8A1 SER 41 H -0.07 0.05 -0.17 -0.55 8.46 7.73 1sp8A1 SER 41 HA -0.04 0.22 0.60 -0.75 4.49 4.52 1sp8A1 SER 41 HB2 -0.02 0.01 0.15 -0.04 3.95 4.05 1sp8A1 SER 41 HB3 -0.03 -0.04 -0.04 -0.04 3.93 3.77 1sp8A1 ASP 42 H -0.02 -0.07 -0.38 -0.55 8.40 7.39 1sp8A1 ASP 42 HA -0.08 0.13 0.33 -0.75 4.63 4.26 1sp8A1 ASP 42 HB2 -0.04 -0.04 0.07 -0.04 2.71 2.66 1sp8A1 ASP 42 HB3 -0.17 0.18 0.07 -0.04 2.70 2.73 1sp8A1 ARG 43 H -0.22 0.61 0.31 -0.55 8.46 8.60 1sp8A1 ARG 43 HA 0.01 0.10 0.53 -0.75 4.34 4.22 1sp8A1 ARG 43 HB2 0.21 0.04 -0.04 -0.04 1.90 2.07 1sp8A1 ARG 43 HB3 0.12 -0.06 0.08 -0.04 1.80 1.89 1sp8A1 ARG 43 HG2 -0.00 -0.04 -0.06 -0.04 1.67 1.53 1sp8A1 ARG 43 HG3 -0.06 0.02 -0.33 -0.04 1.67 1.25 1sp8A1 ARG 43 HD2 -0.02 0.10 -0.23 -0.04 3.22 3.03 1sp8A1 ARG 43 HD3 0.08 0.32 -0.27 -0.04 3.22 3.30 1sp8A1 PHE 44 H -0.40 0.21 -0.12 -0.55 8.34 7.47 1sp8A1 PHE 44 HA -0.01 0.11 0.42 -0.75 4.62 4.38 1sp8A1 PHE 44 HB2 -0.08 -0.16 -0.04 -0.04 3.15 2.83 1sp8A1 PHE 44 HB3 -0.07 0.21 -0.08 -0.04 3.06 3.09 1sp8A1 PHE 44 HD2 -0.13 0.02 -0.36 -0.04 7.28 6.76 1sp8A1 PHE 44 HE2 -0.14 0.09 -0.07 -0.04 7.38 7.22 1sp8A1 PHE 44 HZ 0.02 -0.00 -0.10 -0.04 7.32 7.20 1sp8A1 HIS 45 H 0.22 0.11 0.07 -0.55 8.41 8.27 1sp8A1 HIS 45 HA -0.05 0.11 0.53 -0.75 4.63 4.46 1sp8A1 HIS 45 HB2 -0.00 0.08 0.11 -0.04 3.26 3.41 1sp8A1 HIS 45 HB3 0.01 -0.19 0.23 -0.04 3.20 3.21 1sp8A1 HIS 45 HD2 -0.05 0.00 -0.00 -0.04 6.97 6.88 1sp8A1 HIS 45 HE1 -0.04 0.04 -0.05 -0.04 7.75 7.64 1sp8A1 THR 46 H -0.11 0.21 0.24 -0.55 8.28 8.07 1sp8A1 THR 46 HA -0.06 0.13 0.73 -0.75 4.39 4.43 1sp8A1 THR 46 HB -0.14 -0.15 0.24 -0.04 4.32 4.23 1sp8A1 THR 46 HG23 -0.05 0.01 -0.15 -0.04 1.22 0.99 1sp8A1 LEU 47 H -0.21 0.45 0.31 -0.55 8.37 8.38 1sp8A1 LEU 47 HA -0.27 0.02 0.47 -0.75 4.35 3.81 1sp8A1 LEU 47 HB2 -0.14 0.18 0.03 -0.04 1.64 1.67 1sp8A1 LEU 47 HB3 -0.10 0.02 -0.08 -0.04 1.64 1.44 1sp8A1 LEU 47 HG -0.20 -0.02 -0.04 -0.04 1.64 1.34 1sp8A1 LEU 47 HD13 -0.48 -0.06 -0.24 -0.04 0.93 0.10 1sp8A1 LEU 47 HD23 -0.10 0.01 -0.10 -0.04 0.89 0.66 1sp8A1 ALA 48 H -0.07 0.35 0.18 -0.55 8.40 8.32 1sp8A1 ALA 48 HA -0.15 -0.01 0.23 -0.75 4.34 3.65 1sp8A1 ALA 48 HB3 0.03 0.08 0.07 -0.04 1.41 1.56 1sp8A1 PHE 49 H 0.08 0.20 0.16 -0.55 8.34 8.23 1sp8A1 PHE 49 HA 0.00 0.04 0.58 -0.75 4.62 4.49 1sp8A1 PHE 49 HB2 0.12 0.03 0.19 -0.04 3.15 3.44 1sp8A1 PHE 49 HB3 0.00 0.04 -0.02 -0.04 3.06 3.04 1sp8A1 PHE 49 HD2 -0.05 0.12 0.03 -0.04 7.28 7.34 1sp8A1 PHE 49 HE2 -0.05 0.07 -0.13 -0.04 7.38 7.24 1sp8A1 PHE 49 HZ -0.03 0.20 -0.07 -0.04 7.32 7.38 1sp8A1 HIS 50 H 0.23 0.65 0.45 -0.55 8.41 9.19 1sp8A1 HIS 50 HA 0.22 0.21 0.87 -0.75 4.63 5.18 1sp8A1 HIS 50 HB2 0.16 -0.09 -0.28 -0.04 3.26 3.01 1sp8A1 HIS 50 HB3 0.09 -0.03 -0.21 -0.04 3.20 3.01 1sp8A1 HIS 50 HD2 0.31 -0.02 -0.06 -0.04 6.97 7.16 1sp8A1 HIS 50 HE1 -0.14 0.06 -0.17 -0.04 7.75 7.46 1sp8A1 HIS 51 H -0.05 0.37 0.31 -0.55 8.41 8.50 1sp8A1 HIS 51 HA 0.05 0.16 0.45 -0.75 4.63 4.54 1sp8A1 HIS 51 HB2 0.01 0.02 -0.01 -0.04 3.26 3.24 1sp8A1 HIS 51 HB3 0.13 0.21 -0.12 -0.04 3.20 3.38 1sp8A1 HIS 51 HD2 0.04 -0.04 -0.55 -0.04 6.97 6.36 1sp8A1 HIS 51 HE1 0.11 0.01 -0.23 -0.04 7.75 7.60 1sp8A1 VAL 52 H -0.03 0.58 0.34 -0.55 8.24 8.58 1sp8A1 VAL 52 HA -0.26 0.19 1.01 -0.75 4.13 4.31 1sp8A1 VAL 52 HB -0.69 -0.02 -0.00 -0.04 2.12 1.37 1sp8A1 VAL 52 HG13 -0.32 0.03 0.08 -0.04 0.97 0.71 1sp8A1 VAL 52 HG23 -0.20 0.02 -0.03 -0.04 0.95 0.70 1sp8A1 GLU 53 H -0.11 0.48 0.29 -0.55 8.60 8.72 1sp8A1 GLU 53 HA -0.09 0.29 1.21 -0.75 4.29 4.95 1sp8A1 GLU 53 HB2 0.13 -0.00 -0.08 -0.04 2.09 2.10 1sp8A1 GLU 53 HB3 -0.10 -0.09 0.11 -0.04 1.99 1.86 1sp8A1 GLU 53 HG2 0.00 0.02 -0.42 -0.04 2.34 1.90 1sp8A1 GLU 53 HG3 0.07 0.03 -0.18 -0.04 2.34 2.21 1sp8A1 LEU 54 H -0.27 0.78 0.40 -0.55 8.37 8.73 1sp8A1 LEU 54 HA -0.05 0.09 1.07 -0.75 4.35 4.70 1sp8A1 LEU 54 HB2 -0.35 -0.04 0.09 -0.04 1.64 1.29 1sp8A1 LEU 54 HB3 0.03 0.09 -0.09 -0.04 1.64 1.63 1sp8A1 LEU 54 HG -0.06 -0.05 -0.26 -0.04 1.64 1.23 1sp8A1 LEU 54 HD13 -0.47 -0.00 -0.14 -0.04 0.93 0.27 1sp8A1 LEU 54 HD23 -0.03 0.00 -0.21 -0.04 0.89 0.61 1sp8A1 TRP 55 H 0.15 0.49 0.34 -0.55 7.97 8.41 1sp8A1 TRP 55 HA -0.04 0.21 0.99 -0.75 4.62 5.02 1sp8A1 TRP 55 HB2 -0.67 0.05 0.14 -0.04 3.23 2.71 1sp8A1 TRP 55 HB3 -0.15 0.04 -0.01 -0.04 3.23 3.08 1sp8A1 TRP 55 HD1 -0.08 0.04 -0.19 -0.04 7.22 6.95 1sp8A1 TRP 55 HE1 0.02 -0.06 -0.16 -0.04 10.20 9.96 1sp8A1 TRP 55 HE3 -0.72 0.07 -0.01 -0.04 7.59 6.89 1sp8A1 TRP 55 HZ2 -0.03 -0.06 -0.13 -0.04 7.44 7.18 1sp8A1 TRP 55 HZ3 -0.14 0.06 -0.29 -0.04 7.13 6.72 1sp8A1 TRP 55 HH2 -0.24 -0.00 -0.07 -0.04 7.19 6.83 1sp8A1 CYS 56 H 0.12 0.73 0.40 -0.55 8.50 9.20 1sp8A1 CYS 56 HA 0.21 0.19 0.48 -0.75 4.58 4.71 1sp8A1 CYS 56 HB2 0.12 -0.33 -0.04 -0.04 2.97 2.67 1sp8A1 CYS 56 HB3 0.19 0.11 0.05 -0.04 2.97 3.28 1sp8A1 ALA 57 H 0.08 0.19 0.14 -0.55 8.40 8.27 1sp8A1 ALA 57 HA -0.01 0.19 0.76 -0.75 4.34 4.53 1sp8A1 ALA 57 HB3 0.03 0.02 0.10 -0.04 1.41 1.52 1sp8A1 ASP 58 H 0.05 0.07 -0.16 -0.55 8.40 7.81 1sp8A1 ASP 58 HA -0.01 0.16 0.78 -0.75 4.63 4.80 1sp8A1 ASP 58 HB2 0.02 0.13 -0.13 -0.04 2.71 2.69 1sp8A1 ASP 58 HB3 0.04 0.03 0.12 -0.04 2.70 2.84 1sp8A1 ALA 59 H -0.02 0.24 -0.08 -0.55 8.40 8.00 1sp8A1 ALA 59 HA 0.10 0.14 0.37 -0.75 4.34 4.20 1sp8A1 ALA 59 HB3 0.06 0.03 -0.24 -0.04 1.41 1.22 1sp8A1 ALA 60 H -0.02 0.09 -0.10 -0.55 8.40 7.83 1sp8A1 ALA 60 HA -0.04 0.10 0.29 -0.75 4.34 3.93 1sp8A1 ALA 60 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 1sp8A1 SER 61 H -0.01 0.06 -0.30 -0.55 8.46 7.66 1sp8A1 SER 61 HA -0.04 0.10 0.36 -0.75 4.49 4.16 1sp8A1 SER 61 HB2 0.02 0.02 0.06 -0.04 3.95 4.00 1sp8A1 SER 61 HB3 0.01 0.10 -0.03 -0.04 3.93 3.97 1sp8A1 ALA 62 H -0.00 0.23 -0.19 -0.55 8.40 7.89 1sp8A1 ALA 62 HA 0.10 0.09 0.38 -0.75 4.34 4.16 1sp8A1 ALA 62 HB3 0.10 0.01 0.06 -0.04 1.41 1.54 1sp8A1 ALA 63 H -0.34 0.68 -0.12 -0.55 8.40 8.07 1sp8A1 ALA 63 HA -1.33 0.02 0.33 -0.75 4.34 2.60 1sp8A1 ALA 63 HB3 -0.24 -0.01 0.02 -0.04 1.41 1.13 1sp8A1 GLY 64 H -0.13 0.59 -0.11 -0.55 8.43 8.23 1sp8A1 GLY 64 HA2 -0.06 -0.01 0.41 -0.51 4.01 3.84 1sp8A1 GLY 64 HA3 -0.07 0.06 0.31 -0.51 4.01 3.80 1sp8A1 ARG 65 H -0.05 0.57 -0.05 -0.55 8.46 8.38 1sp8A1 ARG 65 HA -0.09 0.07 0.42 -0.75 4.34 3.99 1sp8A1 ARG 65 HB2 -0.04 -0.01 0.14 -0.04 1.90 1.95 1sp8A1 ARG 65 HB3 0.05 0.01 0.14 -0.04 1.80 1.96 1sp8A1 ARG 65 HG2 -0.17 0.16 0.12 -0.04 1.67 1.74 1sp8A1 ARG 65 HG3 -0.07 -0.07 0.04 -0.04 1.67 1.52 1sp8A1 ARG 65 HD2 -0.23 -0.04 -0.09 -0.04 3.22 2.82 1sp8A1 ARG 65 HD3 -0.75 -0.15 -0.25 -0.04 3.22 2.03 1sp8A1 PHE 66 H 0.18 0.65 -0.07 -0.55 8.34 8.54 1sp8A1 PHE 66 HA 0.15 0.02 0.34 -0.75 4.62 4.37 1sp8A1 PHE 66 HB2 -0.33 0.16 0.12 -0.04 3.15 3.05 1sp8A1 PHE 66 HB3 -0.04 -0.06 -0.11 -0.04 3.06 2.80 1sp8A1 PHE 66 HD2 -0.06 0.07 -0.02 -0.04 7.28 7.23 1sp8A1 PHE 66 HE2 0.11 0.01 -0.09 -0.04 7.38 7.37 1sp8A1 PHE 66 HZ 0.12 -0.02 -0.12 -0.04 7.32 7.25 1sp8A1 SER 67 H 0.00 0.64 -0.22 -0.55 8.46 8.34 1sp8A1 SER 67 HA 0.00 0.00 0.39 -0.75 4.49 4.13 1sp8A1 SER 67 HB2 -0.02 0.02 0.10 -0.04 3.95 4.01 1sp8A1 SER 67 HB3 0.01 0.07 0.18 -0.04 3.93 4.15 1sp8A1 PHE 68 H 0.13 0.58 -0.10 -0.55 8.34 8.39 1sp8A1 PHE 68 HA -0.01 0.00 0.42 -0.75 4.62 4.29 1sp8A1 PHE 68 HB2 -0.05 -0.06 0.09 -0.04 3.15 3.09 1sp8A1 PHE 68 HB3 -0.11 0.16 0.13 -0.04 3.06 3.20 1sp8A1 PHE 68 HD2 -0.06 0.01 -0.16 -0.04 7.28 7.02 1sp8A1 PHE 68 HE2 -0.03 -0.01 -0.12 -0.04 7.38 7.18 1sp8A1 PHE 68 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.21 1sp8A1 GLY 69 H -0.06 0.58 -0.15 -0.55 8.43 8.26 1sp8A1 GLY 69 HA2 -0.15 0.03 0.44 -0.51 4.01 3.82 1sp8A1 GLY 69 HA3 -0.45 0.00 0.33 -0.51 4.01 3.38 1sp8A1 LEU 70 H -0.01 0.54 -0.15 -0.55 8.37 8.21 1sp8A1 LEU 70 HA 0.10 0.11 0.69 -0.75 4.35 4.50 1sp8A1 LEU 70 HB2 0.02 0.34 0.06 -0.04 1.64 2.02 1sp8A1 LEU 70 HB3 -0.04 -0.08 -0.21 -0.04 1.64 1.27 1sp8A1 LEU 70 HG 0.00 -0.07 -0.08 -0.04 1.64 1.45 1sp8A1 LEU 70 HD13 0.10 0.02 -0.18 -0.04 0.93 0.82 1sp8A1 LEU 70 HD23 -0.20 -0.02 -0.13 -0.04 0.89 0.51 1sp8A1 GLY 71 H -0.30 0.43 -0.12 -0.55 8.43 7.90 1sp8A1 GLY 71 HA2 -0.94 0.12 0.32 -0.51 4.01 2.99 1sp8A1 GLY 71 HA3 -1.95 -0.06 0.58 -0.51 4.01 2.08 1sp8A1 ALA 72 H -0.15 0.35 0.05 -0.55 8.40 8.11 1sp8A1 ALA 72 HA -0.07 0.28 0.83 -0.75 4.34 4.62 1sp8A1 ALA 72 HB3 0.02 -0.04 -0.27 -0.04 1.41 1.08 1sp8A1 PRO 73 HA -0.01 -0.00 0.49 -0.51 4.44 4.41 1sp8A1 PRO 73 HB2 0.01 0.13 -0.03 -0.04 2.28 2.34 1sp8A1 PRO 73 HB3 -0.00 -0.05 0.01 -0.04 2.02 1.94 1sp8A1 PRO 73 HG2 -0.00 0.07 0.02 -0.04 2.03 2.08 1sp8A1 PRO 73 HG3 -0.01 0.02 -0.18 -0.04 2.03 1.83 1sp8A1 PRO 73 HD2 -0.05 0.20 0.18 -0.04 3.68 3.97 1sp8A1 PRO 73 HD3 -0.08 0.13 -0.30 -0.04 3.65 3.36 1sp8A1 LEU 74 H 0.01 0.04 0.14 -0.55 8.37 8.01 1sp8A1 LEU 74 HA 0.03 0.09 0.50 -0.75 4.35 4.21 1sp8A1 LEU 74 HB2 0.01 -0.03 0.12 -0.04 1.64 1.70 1sp8A1 LEU 74 HB3 0.02 0.02 -0.01 -0.04 1.64 1.62 1sp8A1 LEU 74 HG 0.01 -0.05 -0.04 -0.04 1.64 1.52 1sp8A1 LEU 74 HD13 0.02 -0.01 -0.16 -0.04 0.93 0.74 1sp8A1 LEU 74 HD23 0.04 -0.04 0.02 -0.04 0.89 0.86 1sp8A1 ALA 75 H 0.01 0.63 0.46 -0.55 8.40 8.96 1sp8A1 ALA 75 HA 0.02 0.37 1.01 -0.75 4.34 4.99 1sp8A1 ALA 75 HB3 0.00 0.01 -0.03 -0.04 1.41 1.36 1sp8A1 ALA 76 H 0.02 0.25 0.30 -0.55 8.40 8.43 1sp8A1 ALA 76 HA 0.08 0.24 0.62 -0.75 4.34 4.53 1sp8A1 ALA 76 HB3 0.11 0.01 -0.23 -0.04 1.41 1.26 1sp8A1 ARG 77 H 0.13 0.65 0.30 -0.55 8.46 8.98 1sp8A1 ARG 77 HA 0.14 0.22 0.90 -0.75 4.34 4.84 1sp8A1 ARG 77 HB2 0.01 -0.02 0.10 -0.04 1.90 1.95 1sp8A1 ARG 77 HB3 0.04 0.02 -0.18 -0.04 1.80 1.64 1sp8A1 ARG 77 HG2 0.02 0.10 -0.04 -0.04 1.67 1.72 1sp8A1 ARG 77 HG3 -0.02 -0.08 -0.19 -0.04 1.67 1.33 1sp8A1 ARG 77 HD2 0.01 0.03 -0.12 -0.04 3.22 3.11 1sp8A1 ARG 77 HD3 0.00 0.02 -0.10 -0.04 3.22 3.11 1sp8A1 SER 78 H -0.13 0.57 0.26 -0.55 8.46 8.61 1sp8A1 SER 78 HA -0.31 0.14 0.81 -0.75 4.49 4.38 1sp8A1 SER 78 HB2 -1.54 0.10 -0.06 -0.04 3.95 2.40 1sp8A1 SER 78 HB3 -1.18 -0.09 0.08 -0.04 3.93 2.70 1sp8A1 ASP 79 H -0.14 0.20 0.21 -0.55 8.40 8.12 1sp8A1 ASP 79 HA -0.05 0.43 0.64 -0.75 4.63 4.90 1sp8A1 ASP 79 HB2 0.15 -0.14 0.27 -0.04 2.71 2.94 1sp8A1 ASP 79 HB3 -0.02 0.08 0.18 -0.04 2.70 2.90 1sp8A1 LEU 80 H 0.13 0.17 0.17 -0.55 8.37 8.28 1sp8A1 LEU 80 HA -0.15 0.11 0.21 -0.75 4.35 3.77 1sp8A1 LEU 80 HB2 -0.07 -0.05 0.12 -0.04 1.64 1.61 1sp8A1 LEU 80 HB3 -0.14 0.05 -0.01 -0.04 1.64 1.50 1sp8A1 LEU 80 HG -0.95 0.02 0.07 -0.04 1.64 0.74 1sp8A1 LEU 80 HD13 -0.42 0.01 0.01 -0.04 0.93 0.48 1sp8A1 LEU 80 HD23 -0.36 0.02 -0.08 -0.04 0.89 0.42 1sp8A1 SER 81 H -0.02 0.04 -0.29 -0.55 8.46 7.65 1sp8A1 SER 81 HA -0.04 0.13 0.40 -0.75 4.49 4.23 1sp8A1 SER 81 HB2 -0.02 0.06 0.09 -0.04 3.95 4.04 1sp8A1 SER 81 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.89 1sp8A1 THR 82 H -0.07 0.46 -0.33 -0.55 8.28 7.79 1sp8A1 THR 82 HA -0.05 0.24 0.95 -0.75 4.39 4.77 1sp8A1 THR 82 HB -0.09 0.11 0.28 -0.04 4.32 4.57 1sp8A1 THR 82 HG23 -0.06 0.02 -0.01 -0.04 1.22 1.12 1sp8A1 GLY 83 H -0.07 0.39 -0.18 -0.55 8.43 8.02 1sp8A1 GLY 83 HA2 -0.07 0.01 0.30 -0.51 4.01 3.74 1sp8A1 GLY 83 HA3 -0.06 0.13 0.59 -0.51 4.01 4.16 1sp8A1 ASN 84 H -0.12 0.42 -0.28 -0.55 8.53 8.00 1sp8A1 ASN 84 HA -0.13 0.27 0.65 -0.75 4.76 4.80 1sp8A1 ASN 84 HB2 -0.24 0.13 -0.03 -0.04 2.88 2.69 1sp8A1 ASN 84 HB3 -0.20 -0.18 -0.02 -0.04 2.79 2.35 1sp8A1 ASN 84 HD21 -1.62 -0.22 0.03 -0.04 7.03 5.18 1sp8A1 ASN 84 HD22 -0.55 0.07 -0.05 -0.04 7.74 7.16 1sp8A1 SER 85 H -0.09 0.28 0.09 -0.55 8.46 8.20 1sp8A1 SER 85 HA -0.32 0.18 0.73 -0.75 4.49 4.32 1sp8A1 SER 85 HB2 -0.20 0.11 0.15 -0.04 3.95 3.98 1sp8A1 SER 85 HB3 -0.14 0.07 -0.00 -0.04 3.93 3.82 1sp8A1 ALA 86 H -0.05 0.07 -0.31 -0.55 8.40 7.56 1sp8A1 ALA 86 HA 0.12 0.11 0.53 -0.75 4.34 4.34 1sp8A1 ALA 86 HB3 0.09 0.04 -0.09 -0.04 1.41 1.41 1sp8A1 HIS 87 H -0.34 0.14 -0.06 -0.55 8.41 7.60 1sp8A1 HIS 87 HA -0.49 0.15 0.85 -0.75 4.63 4.38 1sp8A1 HIS 87 HB2 -0.82 0.13 -0.07 -0.04 3.26 2.47 1sp8A1 HIS 87 HB3 -1.50 -0.00 -0.27 -0.04 3.20 1.38 1sp8A1 HIS 87 HD2 -0.32 0.05 -0.14 -0.04 6.97 6.52 1sp8A1 HIS 87 HE1 -0.06 0.07 -0.11 -0.04 7.75 7.61 1sp8A1 ALA 88 H -0.45 0.67 0.31 -0.55 8.40 8.38 1sp8A1 ALA 88 HA -0.14 0.18 1.07 -0.75 4.34 4.70 1sp8A1 ALA 88 HB3 -0.32 -0.03 0.09 -0.04 1.41 1.12 1sp8A1 SER 89 H -0.05 0.68 0.37 -0.55 8.46 8.91 1sp8A1 SER 89 HA 0.10 0.44 1.19 -0.75 4.49 5.46 1sp8A1 SER 89 HB2 0.10 0.02 0.08 -0.04 3.95 4.11 1sp8A1 SER 89 HB3 0.41 0.01 -0.13 -0.04 3.93 4.19 1sp8A1 LEU 90 H 0.17 0.67 0.38 -0.55 8.37 9.04 1sp8A1 LEU 90 HA 0.11 0.21 1.05 -0.75 4.35 4.96 1sp8A1 LEU 90 HB2 0.13 -0.03 0.10 -0.04 1.64 1.79 1sp8A1 LEU 90 HB3 0.06 0.06 -0.01 -0.04 1.64 1.71 1sp8A1 LEU 90 HG 0.04 -0.10 -0.48 -0.04 1.64 1.06 1sp8A1 LEU 90 HD13 -0.01 -0.01 -0.20 -0.04 0.93 0.67 1sp8A1 LEU 90 HD23 0.03 0.04 -0.00 -0.04 0.89 0.91 1sp8A1 LEU 91 H 0.06 0.66 0.32 -0.55 8.37 8.87 1sp8A1 LEU 91 HA -0.05 0.33 1.09 -0.75 4.35 4.96 1sp8A1 LEU 91 HB2 -0.37 -0.10 -0.11 -0.04 1.64 1.01 1sp8A1 LEU 91 HB3 -0.20 -0.08 0.13 -0.04 1.64 1.45 1sp8A1 LEU 91 HG -1.81 -0.05 -0.19 -0.04 1.64 -0.45 1sp8A1 LEU 91 HD13 -0.26 0.04 -0.28 -0.04 0.93 0.39 1sp8A1 LEU 91 HD23 -0.56 0.04 -0.27 -0.04 0.89 0.05 1sp8A1 LEU 92 H 0.18 0.71 0.37 -0.55 8.37 9.08 1sp8A1 LEU 92 HA 0.06 0.17 0.78 -0.75 4.35 4.61 1sp8A1 LEU 92 HB2 0.31 -0.11 0.00 -0.04 1.64 1.80 1sp8A1 LEU 92 HB3 0.12 0.18 -0.08 -0.04 1.64 1.82 1sp8A1 LEU 92 HG 0.25 -0.06 -0.10 -0.04 1.64 1.69 1sp8A1 LEU 92 HD13 0.06 0.04 -0.08 -0.04 0.93 0.91 1sp8A1 LEU 92 HD23 0.01 0.02 -0.17 -0.04 0.89 0.71 1sp8A1 ARG 93 H 0.05 0.61 0.04 -0.55 8.46 8.60 1sp8A1 ARG 93 HA 0.07 0.35 0.85 -0.75 4.34 4.87 1sp8A1 ARG 93 HB2 -0.00 -0.03 -0.32 -0.04 1.90 1.51 1sp8A1 ARG 93 HB3 0.02 -0.02 -0.05 -0.04 1.80 1.70 1sp8A1 ARG 93 HG2 0.02 -0.11 -0.27 -0.04 1.67 1.26 1sp8A1 ARG 93 HG3 0.01 0.17 -0.15 -0.04 1.67 1.66 1sp8A1 ARG 93 HD2 0.02 -0.07 -0.08 -0.04 3.22 3.05 1sp8A1 ARG 93 HD3 0.03 0.02 -0.07 -0.04 3.22 3.16 1sp8A1 SER 94 H 0.02 0.55 0.03 -0.55 8.46 8.51 1sp8A1 SER 94 HA -0.01 0.07 0.76 -0.75 4.49 4.56 1sp8A1 SER 94 HB2 -0.01 0.04 -0.14 -0.04 3.95 3.79 1sp8A1 SER 94 HB3 0.01 -0.11 0.02 -0.04 3.93 3.80 1sp8A1 GLY 95 H 0.01 0.11 0.11 -0.55 8.43 8.11 1sp8A1 GLY 95 HA2 0.02 -0.00 0.40 -0.51 4.01 3.91 1sp8A1 GLY 95 HA3 0.00 0.02 0.63 -0.51 4.01 4.16 1sp8A1 SER 96 H -0.00 0.66 0.45 -0.55 8.46 9.02 1sp8A1 SER 96 HA 0.03 0.13 0.66 -0.75 4.49 4.56 1sp8A1 SER 96 HB2 0.03 0.19 0.33 -0.04 3.95 4.46 1sp8A1 SER 96 HB3 0.07 -0.04 0.23 -0.04 3.93 4.15 1sp8A1 LEU 97 H -0.06 0.56 -0.31 -0.55 8.37 8.02 1sp8A1 LEU 97 HA -0.30 0.02 0.58 -0.75 4.35 3.89 1sp8A1 LEU 97 HB2 -0.09 0.19 -0.01 -0.04 1.64 1.68 1sp8A1 LEU 97 HB3 -0.25 -0.02 -0.23 -0.04 1.64 1.10 1sp8A1 LEU 97 HG -0.34 -0.11 -0.40 -0.04 1.64 0.74 1sp8A1 LEU 97 HD13 -0.11 0.04 -0.28 -0.04 0.93 0.54 1sp8A1 LEU 97 HD23 -1.50 0.02 -0.30 -0.04 0.89 -0.94 1sp8A1 SER 98 H 0.06 0.15 0.10 -0.55 8.46 8.22 1sp8A1 SER 98 HA 0.03 0.42 1.01 -0.75 4.49 5.19 1sp8A1 SER 98 HB2 0.09 0.09 0.27 -0.04 3.95 4.36 1sp8A1 SER 98 HB3 -0.08 -0.08 -0.03 -0.04 3.93 3.71 1sp8A1 PHE 99 H 0.23 0.70 0.23 -0.55 8.34 8.95 1sp8A1 PHE 99 HA 0.00 0.20 1.08 -0.75 4.62 5.15 1sp8A1 PHE 99 HB2 0.21 -0.03 0.07 -0.04 3.15 3.36 1sp8A1 PHE 99 HB3 -0.17 0.01 -0.09 -0.04 3.06 2.76 1sp8A1 PHE 99 HD2 -0.02 0.03 -0.21 -0.04 7.28 7.03 1sp8A1 PHE 99 HE2 0.05 -0.01 -0.17 -0.04 7.38 7.20 1sp8A1 PHE 99 HZ 0.10 -0.01 -0.15 -0.04 7.32 7.22 1sp8A1 LEU 100 H -0.11 0.73 0.41 -0.55 8.37 8.85 1sp8A1 LEU 100 HA -0.06 0.30 1.12 -0.75 4.35 4.96 1sp8A1 LEU 100 HB2 -0.28 0.02 -0.14 -0.04 1.64 1.20 1sp8A1 LEU 100 HB3 -0.03 -0.08 0.06 -0.04 1.64 1.54 1sp8A1 LEU 100 HG 0.06 -0.01 -0.35 -0.04 1.64 1.31 1sp8A1 LEU 100 HD13 -0.10 0.03 -0.31 -0.04 0.93 0.51 1sp8A1 LEU 100 HD23 0.12 -0.02 -0.21 -0.04 0.89 0.75 1sp8A1 PHE 101 H 0.24 0.86 0.42 -0.55 8.34 9.30 1sp8A1 PHE 101 HA 0.05 0.27 1.09 -0.75 4.62 5.28 1sp8A1 PHE 101 HB2 0.00 -0.06 0.18 -0.04 3.15 3.24 1sp8A1 PHE 101 HB3 0.00 -0.06 0.04 -0.04 3.06 3.00 1sp8A1 PHE 101 HD2 -0.05 0.07 -0.10 -0.04 7.28 7.16 1sp8A1 PHE 101 HE2 -0.49 0.03 -0.17 -0.04 7.38 6.71 1sp8A1 PHE 101 HZ -0.92 0.02 -0.15 -0.04 7.32 6.23 1sp8A1 THR 102 H 0.18 0.69 0.33 -0.55 8.28 8.94 1sp8A1 THR 102 HA 0.02 0.39 1.24 -0.75 4.39 5.30 1sp8A1 THR 102 HB 0.30 0.01 -0.01 -0.04 4.32 4.58 1sp8A1 THR 102 HG23 -0.42 -0.01 -0.26 -0.04 1.22 0.49 1sp8A1 ALA 103 H -0.17 0.57 0.37 -0.55 8.40 8.62 1sp8A1 ALA 103 HA -0.16 0.46 0.93 -0.75 4.34 4.82 1sp8A1 ALA 103 HB3 -0.10 -0.03 -0.18 -0.04 1.41 1.06 1sp8A1 PRO 104 HA -0.19 0.12 0.88 -0.51 4.44 4.75 1sp8A1 PRO 104 HB2 0.07 0.13 0.07 -0.04 2.28 2.51 1sp8A1 PRO 104 HB3 0.42 -0.07 0.08 -0.04 2.02 2.41 1sp8A1 PRO 104 HG2 -0.06 0.02 0.07 -0.04 2.03 2.03 1sp8A1 PRO 104 HG3 -0.08 0.02 0.02 -0.04 2.03 1.95 1sp8A1 PRO 104 HD2 -0.10 0.15 0.33 -0.04 3.68 4.01 1sp8A1 PRO 104 HD3 -0.18 0.13 0.12 -0.04 3.65 3.68 1sp8A1 TYR 105 H 0.00 0.58 0.23 -0.55 8.29 8.55 1sp8A1 TYR 105 HA -0.04 0.04 0.63 -0.75 4.56 4.44 1sp8A1 TYR 105 HB2 -0.04 0.19 -0.04 -0.04 3.06 3.13 1sp8A1 TYR 105 HB3 -0.04 -0.02 -0.05 -0.04 2.98 2.84 1sp8A1 TYR 105 HD2 -0.07 -0.05 -0.57 -0.04 7.15 6.42 1sp8A1 TYR 105 HE2 -0.10 0.11 -0.16 -0.04 6.85 6.67 1sp8A1 ALA 106 H 0.04 0.05 0.15 -0.55 8.40 8.09 1sp8A1 ALA 106 HA -0.11 0.22 0.88 -0.75 4.34 4.57 1sp8A1 ALA 106 HB3 -0.36 0.01 0.05 -0.04 1.41 1.07 1sp8A1 HIS 107 H -0.04 0.08 0.13 -0.55 8.41 8.04 1sp8A1 HIS 107 HA 0.01 0.18 0.97 -0.75 4.63 5.05 1sp8A1 HIS 107 HB2 0.00 0.01 0.07 -0.04 3.26 3.30 1sp8A1 HIS 107 HB3 0.00 0.02 0.05 -0.04 3.20 3.23 1sp8A1 HIS 107 HD2 0.02 -0.00 0.03 -0.04 6.97 6.98 1sp8A1 HIS 107 HE1 0.01 0.03 -0.04 -0.04 7.75 7.71 1sp8A1 GLY 108 H 0.08 0.15 0.15 -0.55 8.43 8.26 1sp8A1 GLY 108 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 1sp8A1 GLY 108 HA3 0.01 0.06 0.39 -0.51 4.01 3.96 1sp8A1 ALA 109 H 0.02 0.06 -0.28 -0.55 8.40 7.65 1sp8A1 ALA 109 HA -0.03 0.22 0.70 -0.75 4.34 4.48 1sp8A1 ALA 109 HB3 0.06 -0.02 -0.15 -0.04 1.41 1.26 1sp8A1 ASP 110 H -0.01 0.18 -0.08 -0.55 8.40 7.94 1sp8A1 ASP 110 HA 0.01 0.19 0.90 -0.75 4.63 4.98 1sp8A1 ASP 110 HB2 -0.01 0.11 -0.03 -0.04 2.71 2.74 1sp8A1 ASP 110 HB3 -0.02 -0.02 0.16 -0.04 2.70 2.78 1sp8A1 ALA 111 H 0.03 0.27 0.05 -0.55 8.40 8.20 1sp8A1 ALA 111 HA 0.10 0.03 0.29 -0.75 4.34 4.00 1sp8A1 ALA 111 HB3 0.06 0.04 0.08 -0.04 1.41 1.54 1sp8A1 ALA 112 H 0.03 0.03 -0.28 -0.55 8.40 7.64 1sp8A1 ALA 112 HA 0.04 0.12 0.34 -0.75 4.34 4.09 1sp8A1 ALA 112 HB3 0.02 0.00 0.03 -0.04 1.41 1.42 1sp8A1 THR 113 H 0.01 0.33 -0.40 -0.55 8.28 7.67 1sp8A1 THR 113 HA -0.02 0.20 0.48 -0.75 4.39 4.30 1sp8A1 THR 113 HB -0.06 0.20 0.30 -0.04 4.32 4.71 1sp8A1 THR 113 HG23 -0.03 -0.02 0.04 -0.04 1.22 1.18 1sp8A1 ALA 114 H 0.05 0.44 -0.48 -0.55 8.40 7.86 1sp8A1 ALA 114 HA -0.15 -0.17 0.36 -0.75 4.34 3.63 1sp8A1 ALA 114 HB3 0.24 0.01 -0.07 -0.04 1.41 1.54 1sp8A1 ALA 115 H -0.09 0.02 0.10 -0.55 8.40 7.89 1sp8A1 ALA 115 HA 0.02 0.20 0.52 -0.75 4.34 4.33 1sp8A1 ALA 115 HB3 -0.07 0.01 -0.02 -0.04 1.41 1.30 1sp8A1 LEU 116 H 0.49 -0.02 -0.18 -0.55 8.37 8.11 1sp8A1 LEU 116 HA 0.11 0.25 0.66 -0.75 4.35 4.62 1sp8A1 LEU 116 HB2 -0.00 -0.07 0.05 -0.04 1.64 1.58 1sp8A1 LEU 116 HB3 0.06 -0.06 -0.07 -0.04 1.64 1.53 1sp8A1 LEU 116 HG 0.13 -0.01 -0.15 -0.04 1.64 1.57 1sp8A1 LEU 116 HD13 0.10 0.05 -0.17 -0.04 0.93 0.87 1sp8A1 LEU 116 HD23 0.46 -0.01 -0.25 -0.04 0.89 1.05 1sp8A1 PRO 117 HA 0.04 0.12 0.27 -0.51 4.44 4.37 1sp8A1 PRO 117 HB2 0.20 0.02 -0.09 -0.04 2.28 2.37 1sp8A1 PRO 117 HB3 0.10 0.09 -0.00 -0.04 2.02 2.17 1sp8A1 PRO 117 HG2 -0.04 -0.02 -0.11 -0.04 2.03 1.82 1sp8A1 PRO 117 HG3 0.12 0.06 -0.08 -0.04 2.03 2.09 1sp8A1 PRO 117 HD2 0.02 0.04 0.12 -0.04 3.68 3.82 1sp8A1 PRO 117 HD3 0.06 0.36 -0.09 -0.04 3.65 3.94 1sp8A1 SER 118 H -0.36 0.02 -0.57 -0.55 8.46 7.01 1sp8A1 SER 118 HA -1.37 0.13 0.38 -0.75 4.49 2.88 1sp8A1 SER 118 HB2 -0.33 0.02 -0.13 -0.04 3.95 3.47 1sp8A1 SER 118 HB3 -0.90 0.01 -0.14 -0.04 3.93 2.86 1sp8A1 PHE 119 H 0.07 0.43 -0.40 -0.55 8.34 7.88 1sp8A1 PHE 119 HA 0.12 -0.01 0.28 -0.75 4.62 4.26 1sp8A1 PHE 119 HB2 -0.16 -0.04 -0.01 -0.04 3.15 2.90 1sp8A1 PHE 119 HB3 -0.00 0.06 -0.02 -0.04 3.06 3.05 1sp8A1 PHE 119 HD2 -0.02 0.01 -0.24 -0.04 7.28 6.99 1sp8A1 PHE 119 HE2 -0.71 0.04 -0.18 -0.04 7.38 6.48 1sp8A1 PHE 119 HZ -0.42 0.02 -0.13 -0.04 7.32 6.74 1sp8A1 SER 120 H -0.90 0.19 0.10 -0.55 8.46 7.31 1sp8A1 SER 120 HA -0.27 0.17 0.79 -0.75 4.49 4.43 1sp8A1 SER 120 HB2 -0.09 0.21 -0.01 -0.04 3.95 4.01 1sp8A1 SER 120 HB3 -0.14 0.05 0.12 -0.04 3.93 3.92 1sp8A1 ALA 121 H -0.23 0.23 0.08 -0.55 8.40 7.94 1sp8A1 ALA 121 HA -0.33 0.10 0.37 -0.75 4.34 3.72 1sp8A1 ALA 121 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 1sp8A1 ALA 122 H -0.13 0.12 -0.05 -0.55 8.40 7.80 1sp8A1 ALA 122 HA -0.07 0.11 0.44 -0.75 4.34 4.06 1sp8A1 ALA 122 HB3 -0.04 0.03 0.07 -0.04 1.41 1.43 1sp8A1 ALA 123 H -0.14 0.06 -0.28 -0.55 8.40 7.50 1sp8A1 ALA 123 HA 0.05 0.10 0.42 -0.75 4.34 4.15 1sp8A1 ALA 123 HB3 0.07 0.04 0.06 -0.04 1.41 1.54 1sp8A1 ALA 124 H -0.47 0.47 -0.17 -0.55 8.40 7.68 1sp8A1 ALA 124 HA -0.45 0.06 0.43 -0.75 4.34 3.63 1sp8A1 ALA 124 HB3 -1.08 0.01 0.06 -0.04 1.41 0.37 1sp8A1 ARG 125 H -0.14 0.58 -0.02 -0.55 8.46 8.32 1sp8A1 ARG 125 HA -0.02 0.01 0.43 -0.75 4.34 4.01 1sp8A1 ARG 125 HB2 -0.04 0.05 0.16 -0.04 1.90 2.04 1sp8A1 ARG 125 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.72 1sp8A1 ARG 125 HG2 -0.05 -0.03 0.05 -0.04 1.67 1.60 1sp8A1 ARG 125 HG3 -0.08 0.26 0.08 -0.04 1.67 1.89 1sp8A1 ARG 125 HD2 -0.04 -0.04 -0.02 -0.04 3.22 3.08 1sp8A1 ARG 125 HD3 -0.04 -0.02 -0.00 -0.04 3.22 3.13 1sp8A1 ARG 126 H 0.01 0.52 -0.16 -0.55 8.46 8.28 1sp8A1 ARG 126 HA 0.00 0.01 0.44 -0.75 4.34 4.04 1sp8A1 ARG 126 HB2 0.02 -0.01 0.13 -0.04 1.90 2.00 1sp8A1 ARG 126 HB3 0.07 0.11 0.16 -0.04 1.80 2.10 1sp8A1 ARG 126 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 1sp8A1 ARG 126 HG3 -0.00 0.04 -0.14 -0.04 1.67 1.52 1sp8A1 ARG 126 HD2 -0.03 -0.02 0.09 -0.04 3.22 3.22 1sp8A1 ARG 126 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 1sp8A1 PHE 127 H 0.28 0.46 -0.23 -0.55 8.34 8.29 1sp8A1 PHE 127 HA 0.06 0.05 0.41 -0.75 4.62 4.38 1sp8A1 PHE 127 HB2 0.41 0.07 0.13 -0.04 3.15 3.72 1sp8A1 PHE 127 HB3 0.43 0.06 0.17 -0.04 3.06 3.68 1sp8A1 PHE 127 HD2 0.30 0.01 -0.21 -0.04 7.28 7.34 1sp8A1 PHE 127 HE2 0.10 0.10 -0.07 -0.04 7.38 7.48 1sp8A1 PHE 127 HZ 0.02 0.11 -0.50 -0.04 7.32 6.90 1sp8A1 ALA 128 H 0.28 0.50 -0.15 -0.55 8.40 8.48 1sp8A1 ALA 128 HA 0.28 0.20 0.44 -0.75 4.34 4.50 1sp8A1 ALA 128 HB3 0.14 -0.02 0.00 -0.04 1.41 1.48 1sp8A1 ALA 129 H 0.02 0.43 -0.15 -0.55 8.40 8.16 1sp8A1 ALA 129 HA -0.01 -0.00 0.44 -0.75 4.34 4.01 1sp8A1 ALA 129 HB3 -0.03 -0.01 0.10 -0.04 1.41 1.43 1sp8A1 ASP 130 H -0.19 0.28 -0.37 -0.55 8.40 7.57 1sp8A1 ASP 130 HA -0.25 0.02 0.58 -0.75 4.63 4.23 1sp8A1 ASP 130 HB2 -0.75 0.02 0.21 -0.04 2.71 2.15 1sp8A1 ASP 130 HB3 -0.94 0.06 -0.00 -0.04 2.70 1.77 1sp8A1 HIS 131 H -0.45 0.53 0.11 -0.55 8.41 8.05 1sp8A1 HIS 131 HA -0.33 0.40 1.08 -0.75 4.63 5.02 1sp8A1 HIS 131 HB2 -0.44 0.03 -0.07 -0.04 3.26 2.75 1sp8A1 HIS 131 HB3 -0.62 -0.09 0.07 -0.04 3.20 2.52 1sp8A1 HIS 131 HD2 -2.30 -0.04 0.03 -0.04 6.97 4.61 1sp8A1 HIS 131 HE1 -0.25 -0.01 -0.14 -0.04 7.75 7.32 1sp8A1 GLY 132 H -0.01 0.47 0.03 -0.55 8.43 8.37 1sp8A1 GLY 132 HA2 0.08 -0.02 0.39 -0.51 4.01 3.95 1sp8A1 GLY 132 HA3 0.08 0.01 0.55 -0.51 4.01 4.13 1sp8A1 LEU 133 H 0.15 -0.01 0.20 -0.55 8.37 8.16 1sp8A1 LEU 133 HA 0.24 0.09 0.54 -0.75 4.35 4.46 1sp8A1 LEU 133 HB2 0.19 -0.09 0.16 -0.04 1.64 1.86 1sp8A1 LEU 133 HB3 0.19 -0.05 0.22 -0.04 1.64 1.96 1sp8A1 LEU 133 HG 0.23 0.03 -0.31 -0.04 1.64 1.56 1sp8A1 LEU 133 HD13 0.22 0.01 -0.07 -0.04 0.93 1.05 1sp8A1 LEU 133 HD23 0.34 -0.01 -0.07 -0.04 0.89 1.11 1sp8A1 ALA 134 H 0.37 0.40 0.33 -0.55 8.40 8.95 1sp8A1 ALA 134 HA 0.23 0.06 0.64 -0.75 4.34 4.51 1sp8A1 ALA 134 HB3 0.31 0.06 -0.15 -0.04 1.41 1.58 1sp8A1 VAL 135 H 0.16 0.19 0.14 -0.55 8.24 8.18 1sp8A1 VAL 135 HA 0.00 0.04 0.63 -0.75 4.13 4.04 1sp8A1 VAL 135 HB 0.04 -0.05 0.11 -0.04 2.12 2.18 1sp8A1 VAL 135 HG13 -0.11 -0.00 -0.26 -0.04 0.97 0.56 1sp8A1 VAL 135 HG23 0.02 0.01 -0.07 -0.04 0.95 0.87 1sp8A1 ARG 136 H -0.23 0.50 0.55 -0.55 8.46 8.72 1sp8A1 ARG 136 HA -0.23 0.22 0.80 -0.75 4.34 4.37 1sp8A1 ARG 136 HB2 -1.61 0.03 0.06 -0.04 1.90 0.35 1sp8A1 ARG 136 HB3 -1.00 -0.01 0.11 -0.04 1.80 0.85 1sp8A1 ARG 136 HG2 -3.23 -0.07 -0.10 -0.04 1.67 -1.77 1sp8A1 ARG 136 HG3 -1.03 -0.05 -0.32 -0.04 1.67 0.24 1sp8A1 ARG 136 HD2 -0.68 0.12 0.18 -0.04 3.22 2.80 1sp8A1 ARG 136 HD3 -1.62 0.02 0.03 -0.04 3.22 1.61 1sp8A1 ALA 137 H -0.29 0.45 0.34 -0.55 8.40 8.36 1sp8A1 ALA 137 HA -0.25 0.35 1.22 -0.75 4.34 4.91 1sp8A1 ALA 137 HB3 -0.22 -0.02 -0.08 -0.04 1.41 1.06 1sp8A1 VAL 138 H -0.21 0.73 0.33 -0.55 8.24 8.54 1sp8A1 VAL 138 HA -0.23 0.13 0.93 -0.75 4.13 4.21 1sp8A1 VAL 138 HB -0.15 0.01 0.19 -0.04 2.12 2.12 1sp8A1 VAL 138 HG13 -0.00 0.00 -0.09 -0.04 0.97 0.84 1sp8A1 VAL 138 HG23 -0.17 0.01 -0.13 -0.04 0.95 0.61 1sp8A1 ALA 139 H -0.31 0.60 0.27 -0.55 8.40 8.42 1sp8A1 ALA 139 HA -0.11 0.31 1.22 -0.75 4.34 5.01 1sp8A1 ALA 139 HB3 -0.53 -0.01 -0.06 -0.04 1.41 0.77 1sp8A1 LEU 140 H 0.10 0.72 0.40 -0.55 8.37 9.04 1sp8A1 LEU 140 HA 0.11 0.09 1.00 -0.75 4.35 4.80 1sp8A1 LEU 140 HB2 0.30 -0.03 -0.01 -0.04 1.64 1.85 1sp8A1 LEU 140 HB3 0.08 0.01 -0.02 -0.04 1.64 1.67 1sp8A1 LEU 140 HG 0.15 0.05 -0.15 -0.04 1.64 1.65 1sp8A1 LEU 140 HD13 0.42 -0.01 -0.14 -0.04 0.93 1.17 1sp8A1 LEU 140 HD23 -0.06 0.00 -0.24 -0.04 0.89 0.55 1sp8A1 ARG 141 H 0.10 0.80 0.30 -0.55 8.46 9.11 1sp8A1 ARG 141 HA 0.02 0.21 0.91 -0.75 4.34 4.72 1sp8A1 ARG 141 HB2 0.25 0.05 -0.01 -0.04 1.90 2.15 1sp8A1 ARG 141 HB3 0.05 -0.10 0.09 -0.04 1.80 1.80 1sp8A1 ARG 141 HG2 -0.17 0.06 -0.12 -0.04 1.67 1.40 1sp8A1 ARG 141 HG3 -0.18 0.01 -0.01 -0.04 1.67 1.46 1sp8A1 ARG 141 HD2 0.04 0.06 -0.06 -0.04 3.22 3.22 1sp8A1 ARG 141 HD3 -0.10 -0.06 -0.08 -0.04 3.22 2.94 1sp8A1 VAL 142 H -0.03 0.70 0.35 -0.55 8.24 8.71 1sp8A1 VAL 142 HA -0.07 0.10 1.11 -0.75 4.13 4.51 1sp8A1 VAL 142 HB 0.05 -0.01 0.05 -0.04 2.12 2.18 1sp8A1 VAL 142 HG13 0.08 0.01 -0.26 -0.04 0.97 0.76 1sp8A1 VAL 142 HG23 -0.06 -0.01 -0.46 -0.04 0.95 0.38 1sp8A1 ALA 143 H 0.01 0.42 0.23 -0.55 8.40 8.51 1sp8A1 ALA 143 HA -0.01 0.11 0.47 -0.75 4.34 4.16 1sp8A1 ALA 143 HB3 0.13 -0.02 0.13 -0.04 1.41 1.62 1sp8A1 ASP 144 H -0.00 0.16 -0.06 -0.55 8.40 7.95 1sp8A1 ASP 144 HA -0.03 0.21 0.71 -0.75 4.63 4.77 1sp8A1 ASP 144 HB2 -0.01 0.15 -0.12 -0.04 2.71 2.69 1sp8A1 ASP 144 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.71 1sp8A1 ALA 145 H -0.01 0.27 -0.07 -0.55 8.40 8.05 1sp8A1 ALA 145 HA -0.04 0.09 0.16 -0.75 4.34 3.80 1sp8A1 ALA 145 HB3 0.06 0.03 -0.31 -0.04 1.41 1.16 1sp8A1 GLU 146 H -0.01 0.09 -0.25 -0.55 8.60 7.89 1sp8A1 GLU 146 HA 0.01 0.13 0.43 -0.75 4.29 4.11 1sp8A1 GLU 146 HB2 -0.01 0.01 0.02 -0.04 2.09 2.07 1sp8A1 GLU 146 HB3 -0.00 -0.02 0.00 -0.04 1.99 1.93 1sp8A1 GLU 146 HG2 0.02 0.00 -0.07 -0.04 2.34 2.25 1sp8A1 GLU 146 HG3 -0.03 0.05 0.00 -0.04 2.34 2.32 1sp8A1 ASP 147 H -0.03 0.04 -0.26 -0.55 8.40 7.60 1sp8A1 ASP 147 HA -0.02 0.08 0.37 -0.75 4.63 4.31 1sp8A1 ASP 147 HB2 -0.01 -0.02 0.07 -0.04 2.71 2.70 1sp8A1 ASP 147 HB3 -0.03 0.05 0.09 -0.04 2.70 2.77 1sp8A1 ALA 148 H -0.21 0.37 -0.30 -0.55 8.40 7.72 1sp8A1 ALA 148 HA -0.96 0.09 0.35 -0.75 4.34 3.07 1sp8A1 ALA 148 HB3 -1.23 0.01 -0.04 -0.04 1.41 0.10 1sp8A1 PHE 149 H -0.00 0.40 -0.24 -0.55 8.34 7.95 1sp8A1 PHE 149 HA 0.03 0.05 0.33 -0.75 4.62 4.28 1sp8A1 PHE 149 HB2 0.06 0.00 0.11 -0.04 3.15 3.27 1sp8A1 PHE 149 HB3 -0.04 0.07 0.23 -0.04 3.06 3.28 1sp8A1 PHE 149 HD2 -0.02 -0.01 -0.07 -0.04 7.28 7.13 1sp8A1 PHE 149 HE2 -0.06 -0.01 -0.00 -0.04 7.38 7.27 1sp8A1 PHE 149 HZ -0.07 -0.01 -0.08 -0.04 7.32 7.13 1sp8A1 ARG 150 H 0.12 0.64 0.03 -0.55 8.46 8.70 1sp8A1 ARG 150 HA -0.07 0.01 0.37 -0.75 4.34 3.90 1sp8A1 ARG 150 HB2 0.00 0.03 0.11 -0.04 1.90 2.00 1sp8A1 ARG 150 HB3 0.01 -0.01 0.02 -0.04 1.80 1.78 1sp8A1 ARG 150 HG2 0.16 -0.03 0.05 -0.04 1.67 1.80 1sp8A1 ARG 150 HG3 0.13 0.30 0.12 -0.04 1.67 2.17 1sp8A1 ARG 150 HD2 0.04 -0.05 -0.05 -0.04 3.22 3.12 1sp8A1 ARG 150 HD3 0.02 -0.05 -0.09 -0.04 3.22 3.06 1sp8A1 ALA 151 H -0.11 0.53 -0.25 -0.55 8.40 8.03 1sp8A1 ALA 151 HA -0.02 -0.00 0.41 -0.75 4.34 3.97 1sp8A1 ALA 151 HB3 0.01 -0.00 0.08 -0.04 1.41 1.46 1sp8A1 SER 152 H -0.21 0.32 -0.37 -0.55 8.46 7.66 1sp8A1 SER 152 HA 0.11 0.34 0.60 -0.75 4.49 4.77 1sp8A1 SER 152 HB2 -0.20 0.02 0.20 -0.04 3.95 3.93 1sp8A1 SER 152 HB3 -0.24 -0.13 -0.06 -0.04 3.93 3.46 1sp8A1 VAL 153 H -0.41 0.66 0.09 -0.55 8.24 8.03 1sp8A1 VAL 153 HA -0.26 0.12 0.47 -0.75 4.13 3.71 1sp8A1 VAL 153 HB -0.24 -0.01 0.05 -0.04 2.12 1.88 1sp8A1 VAL 153 HG13 -0.76 0.03 -0.06 -0.04 0.97 0.15 1sp8A1 VAL 153 HG23 -0.33 0.03 -0.04 -0.04 0.95 0.57 1sp8A1 ALA 154 H -0.13 0.46 -0.35 -0.55 8.40 7.85 1sp8A1 ALA 154 HA -0.05 -0.04 0.46 -0.75 4.34 3.97 1sp8A1 ALA 154 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 1sp8A1 ALA 155 H -0.04 0.33 -0.71 -0.55 8.40 7.43 1sp8A1 ALA 155 HA 0.01 0.15 0.98 -0.75 4.34 4.73 1sp8A1 ALA 155 HB3 0.05 0.03 0.16 -0.04 1.41 1.61 1sp8A1 GLY 156 H -0.03 0.36 -0.20 -0.55 8.43 8.02 1sp8A1 GLY 156 HA2 0.05 -0.06 0.30 -0.51 4.01 3.79 1sp8A1 GLY 156 HA3 0.09 0.20 0.89 -0.51 4.01 4.69 1sp8A1 ALA 157 H -0.17 0.44 -0.12 -0.55 8.40 8.01 1sp8A1 ALA 157 HA -0.45 0.04 0.33 -0.75 4.34 3.50 1sp8A1 ALA 157 HB3 -0.97 -0.03 -0.24 -0.04 1.41 0.14 1sp8A1 ARG 158 H 0.09 0.14 0.18 -0.55 8.46 8.32 1sp8A1 ARG 158 HA -0.04 0.15 0.61 -0.75 4.34 4.32 1sp8A1 ARG 158 HB2 -0.01 -0.14 0.16 -0.04 1.90 1.88 1sp8A1 ARG 158 HB3 -0.03 0.06 0.03 -0.04 1.80 1.83 1sp8A1 ARG 158 HG2 -0.04 0.04 0.04 -0.04 1.67 1.67 1sp8A1 ARG 158 HG3 -0.02 0.04 0.09 -0.04 1.67 1.74 1sp8A1 ARG 158 HD2 -0.10 -0.03 -0.01 -0.04 3.22 3.04 1sp8A1 ARG 158 HD3 -0.08 -0.01 0.00 -0.04 3.22 3.08 1sp8A1 PRO 159 HA 0.02 0.03 0.58 -0.51 4.44 4.57 1sp8A1 PRO 159 HB2 0.22 -0.02 -0.10 -0.04 2.28 2.34 1sp8A1 PRO 159 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 1sp8A1 PRO 159 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 1sp8A1 PRO 159 HG3 0.02 0.02 0.05 -0.04 2.03 2.08 1sp8A1 PRO 159 HD2 -0.03 0.06 0.26 -0.04 3.68 3.92 1sp8A1 PRO 159 HD3 -0.10 0.26 0.19 -0.04 3.65 3.96 1sp8A1 ALA 160 H 0.17 0.37 0.32 -0.55 8.40 8.72 1sp8A1 ALA 160 HA 0.06 0.18 0.77 -0.75 4.34 4.60 1sp8A1 ALA 160 HB3 0.02 -0.03 -0.38 -0.04 1.41 0.99 1sp8A1 PHE 161 H 0.19 0.49 0.23 -0.55 8.34 8.70 1sp8A1 PHE 161 HA -0.03 0.12 0.58 -0.75 4.62 4.54 1sp8A1 PHE 161 HB2 -0.02 0.08 -0.22 -0.04 3.15 2.95 1sp8A1 PHE 161 HB3 -0.05 -0.13 -0.08 -0.04 3.06 2.76 1sp8A1 PHE 161 HD2 -0.03 -0.00 -0.13 -0.04 7.28 7.07 1sp8A1 PHE 161 HE2 -0.01 -0.01 -0.13 -0.04 7.38 7.19 1sp8A1 PHE 161 HZ 0.01 -0.02 -0.19 -0.04 7.32 7.08 1sp8A1 GLY 162 H -0.71 0.13 0.07 -0.55 8.43 7.38 1sp8A1 GLY 162 HA2 -1.14 0.05 0.45 -0.51 4.01 2.85 1sp8A1 GLY 162 HA3 -0.58 0.04 0.32 -0.51 4.01 3.28 1sp8A1 PRO 163 HA -0.15 0.40 0.59 -0.51 4.44 4.77 1sp8A1 PRO 163 HB2 -0.10 -0.05 -0.04 -0.04 2.28 2.04 1sp8A1 PRO 163 HB3 -0.14 -0.03 -0.00 -0.04 2.02 1.81 1sp8A1 PRO 163 HG2 -0.21 0.03 0.09 -0.04 2.03 1.90 1sp8A1 PRO 163 HG3 -0.15 0.02 0.12 -0.04 2.03 1.97 1sp8A1 PRO 163 HD2 -0.81 0.07 0.24 -0.04 3.68 3.14 1sp8A1 PRO 163 HD3 -1.79 0.12 0.24 -0.04 3.65 2.17 1sp8A1 VAL 164 H 0.00 0.41 0.42 -0.55 8.24 8.53 1sp8A1 VAL 164 HA -0.03 0.09 0.66 -0.75 4.13 4.10 1sp8A1 VAL 164 HB 0.07 0.03 0.03 -0.04 2.12 2.21 1sp8A1 VAL 164 HG13 -0.05 0.06 -0.21 -0.04 0.97 0.73 1sp8A1 VAL 164 HG23 0.23 0.02 -0.13 -0.04 0.95 1.02 1sp8A1 ASP 165 H 0.03 0.19 0.17 -0.55 8.40 8.25 1sp8A1 ASP 165 HA 0.07 0.22 1.00 -0.75 4.63 5.16 1sp8A1 ASP 165 HB2 0.03 -0.02 0.07 -0.04 2.71 2.74 1sp8A1 ASP 165 HB3 0.04 0.02 0.15 -0.04 2.70 2.87 1sp8A1 LEU 166 H 0.11 0.65 0.25 -0.55 8.37 8.84 1sp8A1 LEU 166 HA 0.05 0.16 0.66 -0.75 4.35 4.47 1sp8A1 LEU 166 HB2 0.04 0.02 0.02 -0.04 1.64 1.68 1sp8A1 LEU 166 HB3 -0.01 0.08 0.11 -0.04 1.64 1.77 1sp8A1 LEU 166 HG 0.10 -0.05 -0.20 -0.04 1.64 1.44 1sp8A1 LEU 166 HD13 -0.02 0.01 -0.10 -0.04 0.93 0.79 1sp8A1 LEU 166 HD23 0.07 0.02 -0.17 -0.04 0.89 0.77 1sp8A1 GLY 167 H 0.10 0.06 -0.03 -0.55 8.43 8.02 1sp8A1 GLY 167 HA2 0.07 -0.03 0.32 -0.51 4.01 3.86 1sp8A1 GLY 167 HA3 0.05 0.29 0.88 -0.51 4.01 4.72 1sp8A1 ARG 168 H 0.08 0.17 0.16 -0.55 8.46 8.31 1sp8A1 ARG 168 HA 0.10 0.03 0.37 -0.75 4.34 4.08 1sp8A1 ARG 168 HB2 0.24 0.12 -0.26 -0.04 1.90 1.96 1sp8A1 ARG 168 HB3 0.21 0.03 0.25 -0.04 1.80 2.25 1sp8A1 ARG 168 HG2 0.08 0.01 0.07 -0.04 1.67 1.79 1sp8A1 ARG 168 HG3 0.08 -0.04 0.02 -0.04 1.67 1.69 1sp8A1 ARG 168 HD2 0.13 0.04 -0.01 -0.04 3.22 3.34 1sp8A1 ARG 168 HD3 0.07 0.02 0.00 -0.04 3.22 3.26 1sp8A1 GLY 169 H 0.10 0.02 -0.25 -0.55 8.43 7.75 1sp8A1 GLY 169 HA2 0.04 -0.03 0.30 -0.51 4.01 3.81 1sp8A1 GLY 169 HA3 0.02 0.10 0.59 -0.51 4.01 4.20 1sp8A1 PHE 170 H 0.33 0.54 -0.29 -0.55 8.34 8.37 1sp8A1 PHE 170 HA 0.10 0.40 0.88 -0.75 4.62 5.25 1sp8A1 PHE 170 HB2 0.00 0.20 0.18 -0.04 3.15 3.49 1sp8A1 PHE 170 HB3 -0.01 -0.04 0.02 -0.04 3.06 2.99 1sp8A1 PHE 170 HD2 -0.05 0.02 0.01 -0.04 7.28 7.22 1sp8A1 PHE 170 HE2 -0.43 0.04 -0.06 -0.04 7.38 6.89 1sp8A1 PHE 170 HZ -0.47 0.10 -0.22 -0.04 7.32 6.70 1sp8A1 ARG 171 H 0.15 0.61 0.53 -0.55 8.46 9.20 1sp8A1 ARG 171 HA 0.09 0.25 1.15 -0.75 4.34 5.09 1sp8A1 ARG 171 HB2 0.04 -0.02 0.12 -0.04 1.90 2.00 1sp8A1 ARG 171 HB3 0.04 -0.13 -0.01 -0.04 1.80 1.67 1sp8A1 ARG 171 HG2 0.03 0.06 -0.07 -0.04 1.67 1.65 1sp8A1 ARG 171 HG3 0.05 0.07 -0.20 -0.04 1.67 1.55 1sp8A1 ARG 171 HD2 0.01 0.06 -0.04 -0.04 3.22 3.21 1sp8A1 ARG 171 HD3 0.01 -0.25 -0.03 -0.04 3.22 2.90 1sp8A1 LEU 172 H 0.07 0.57 0.39 -0.55 8.37 8.85 1sp8A1 LEU 172 HA 0.10 0.37 1.03 -0.75 4.35 5.09 1sp8A1 LEU 172 HB2 0.07 0.01 -0.15 -0.04 1.64 1.54 1sp8A1 LEU 172 HB3 0.10 -0.02 -0.01 -0.04 1.64 1.67 1sp8A1 LEU 172 HG 0.07 0.14 0.11 -0.04 1.64 1.92 1sp8A1 LEU 172 HD13 0.03 -0.01 -0.10 -0.04 0.93 0.81 1sp8A1 LEU 172 HD23 0.08 -0.02 -0.33 -0.04 0.89 0.59 1sp8A1 ALA 173 H 0.11 0.64 0.41 -0.55 8.40 9.01 1sp8A1 ALA 173 HA 0.08 0.25 0.38 -0.75 4.34 4.29 1sp8A1 ALA 173 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.34 1sp8A1 GLU 174 H 0.10 0.60 0.31 -0.55 8.60 9.06 1sp8A1 GLU 174 HA -0.15 0.24 0.87 -0.75 4.29 4.49 1sp8A1 GLU 174 HB2 0.11 -0.04 -0.12 -0.04 2.09 2.00 1sp8A1 GLU 174 HB3 -0.03 0.05 -0.18 -0.04 1.99 1.79 1sp8A1 GLU 174 HG2 -0.10 -0.01 -0.16 -0.04 2.34 2.03 1sp8A1 GLU 174 HG3 -0.01 0.11 -0.38 -0.04 2.34 2.02 1sp8A1 VAL 175 H -0.20 0.61 0.31 -0.55 8.24 8.41 1sp8A1 VAL 175 HA -0.03 0.02 0.88 -0.75 4.13 4.25 1sp8A1 VAL 175 HB -0.39 0.09 -0.01 -0.04 2.12 1.77 1sp8A1 VAL 175 HG13 -0.13 -0.04 -0.24 -0.04 0.97 0.52 1sp8A1 VAL 175 HG23 -0.28 0.02 -0.14 -0.04 0.95 0.51 1sp8A1 GLU 176 H -0.08 0.58 0.18 -0.55 8.60 8.73 1sp8A1 GLU 176 HA -0.07 0.08 0.63 -0.75 4.29 4.18 1sp8A1 GLU 176 HB2 0.02 -0.06 0.09 -0.04 2.09 2.10 1sp8A1 GLU 176 HB3 -0.01 0.06 -0.11 -0.04 1.99 1.89 1sp8A1 GLU 176 HG2 -0.02 0.01 -0.14 -0.04 2.34 2.14 1sp8A1 GLU 176 HG3 -0.02 0.06 -0.19 -0.04 2.34 2.15 1sp8A1 LEU 177 H -0.14 0.54 0.29 -0.55 8.37 8.51 1sp8A1 LEU 177 HA -0.06 0.10 0.61 -0.75 4.35 4.25 1sp8A1 LEU 177 HB2 -0.36 -0.08 -0.20 -0.04 1.64 0.96 1sp8A1 LEU 177 HB3 -0.62 0.06 -0.07 -0.04 1.64 0.96 1sp8A1 LEU 177 HG -1.92 -0.01 -0.26 -0.04 1.64 -0.60 1sp8A1 LEU 177 HD13 -0.99 0.00 -0.07 -0.04 0.93 -0.17 1sp8A1 LEU 177 HD23 -0.57 -0.01 -0.17 -0.04 0.89 0.10 1sp8A1 TYR 178 H -0.30 0.43 0.13 -0.55 8.29 8.00 1sp8A1 TYR 178 HA -0.00 0.08 0.40 -0.75 4.56 4.28 1sp8A1 TYR 178 HB2 -0.01 -0.03 -0.01 -0.04 3.06 2.96 1sp8A1 TYR 178 HB3 -0.01 0.10 0.08 -0.04 2.98 3.11 1sp8A1 TYR 178 HD2 -0.09 0.06 -0.25 -0.04 7.15 6.83 1sp8A1 TYR 178 HE2 -0.15 0.02 -0.21 -0.04 6.85 6.47 1sp8A1 GLY 179 H 0.11 0.10 0.11 -0.55 8.43 8.20 1sp8A1 GLY 179 HA2 0.08 0.05 0.36 -0.51 4.01 3.99 1sp8A1 GLY 179 HA3 0.13 0.15 0.33 -0.51 4.01 4.11 1sp8A1 ASP 180 H 0.10 0.26 0.15 -0.55 8.40 8.35 1sp8A1 ASP 180 HA 0.10 0.13 0.70 -0.75 4.63 4.80 1sp8A1 ASP 180 HB2 0.21 0.08 0.08 -0.04 2.71 3.03 1sp8A1 ASP 180 HB3 0.40 -0.05 0.18 -0.04 2.70 3.19 1sp8A1 VAL 181 H 0.04 0.49 -0.13 -0.55 8.24 8.09 1sp8A1 VAL 181 HA -0.07 0.31 0.90 -0.75 4.13 4.51 1sp8A1 VAL 181 HB -0.23 -0.05 0.08 -0.04 2.12 1.89 1sp8A1 VAL 181 HG13 -0.21 -0.02 -0.26 -0.04 0.97 0.44 1sp8A1 VAL 181 HG23 0.14 0.02 0.00 -0.04 0.95 1.07 1sp8A1 VAL 182 H -0.23 0.70 0.41 -0.55 8.24 8.56 1sp8A1 VAL 182 HA -0.17 0.08 1.16 -0.75 4.13 4.45 1sp8A1 VAL 182 HB -0.14 0.03 -0.08 -0.04 2.12 1.88 1sp8A1 VAL 182 HG13 -0.12 0.02 -0.31 -0.04 0.97 0.52 1sp8A1 VAL 182 HG23 -0.24 0.01 -0.11 -0.04 0.95 0.57 1sp8A1 LEU 183 H -0.18 0.74 0.26 -0.55 8.37 8.65 1sp8A1 LEU 183 HA -0.18 0.22 0.87 -0.75 4.35 4.51 1sp8A1 LEU 183 HB2 -0.09 0.00 -0.02 -0.04 1.64 1.49 1sp8A1 LEU 183 HB3 -0.20 -0.06 0.08 -0.04 1.64 1.41 1sp8A1 LEU 183 HG 0.01 -0.00 -0.07 -0.04 1.64 1.53 1sp8A1 LEU 183 HD13 0.32 -0.01 -0.14 -0.04 0.93 1.06 1sp8A1 LEU 183 HD23 0.05 0.00 -0.01 -0.04 0.89 0.89 1sp8A1 ARG 184 H -0.18 0.56 0.19 -0.55 8.46 8.48 1sp8A1 ARG 184 HA -0.21 0.18 0.96 -0.75 4.34 4.51 1sp8A1 ARG 184 HB2 -0.11 -0.03 -0.10 -0.04 1.90 1.61 1sp8A1 ARG 184 HB3 -0.13 -0.07 -0.07 -0.04 1.80 1.48 1sp8A1 ARG 184 HG2 0.02 -0.02 -0.38 -0.04 1.67 1.24 1sp8A1 ARG 184 HG3 0.00 0.12 -0.03 -0.04 1.67 1.73 1sp8A1 ARG 184 HD2 0.10 -0.05 -0.20 -0.04 3.22 3.03 1sp8A1 ARG 184 HD3 0.15 0.02 -0.18 -0.04 3.22 3.17 1sp8A1 TYR 185 H -0.01 0.66 0.33 -0.55 8.29 8.72 1sp8A1 TYR 185 HA 0.03 0.28 1.06 -0.75 4.56 5.18 1sp8A1 TYR 185 HB2 0.01 -0.08 0.07 -0.04 3.06 3.02 1sp8A1 TYR 185 HB3 0.01 -0.06 -0.03 -0.04 2.98 2.85 1sp8A1 TYR 185 HD2 0.07 0.01 -0.19 -0.04 7.15 7.00 1sp8A1 TYR 185 HE2 0.09 0.02 -0.26 -0.04 6.85 6.65 1sp8A1 VAL 186 H 0.10 0.55 0.38 -0.55 8.24 8.72 1sp8A1 VAL 186 HA 0.08 0.37 1.09 -0.75 4.13 4.93 1sp8A1 VAL 186 HB 0.04 0.05 0.11 -0.04 2.12 2.28 1sp8A1 VAL 186 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.74 1sp8A1 VAL 186 HG23 -0.41 0.03 -0.14 -0.04 0.95 0.39 1sp8A1 SER 187 H 0.10 0.50 0.44 -0.55 8.46 8.95 1sp8A1 SER 187 HA -0.17 0.26 0.80 -0.75 4.49 4.62 1sp8A1 SER 187 HB2 -0.09 0.30 0.01 -0.04 3.95 4.14 1sp8A1 SER 187 HB3 -0.04 -0.06 -0.37 -0.04 3.93 3.42 1sp8A1 TYR 188 H -0.46 0.36 0.23 -0.55 8.29 7.87 1sp8A1 TYR 188 HA -0.32 0.28 0.43 -0.75 4.56 4.19 1sp8A1 TYR 188 HB2 -1.13 0.04 0.02 -0.04 3.06 1.95 1sp8A1 TYR 188 HB3 -1.48 0.08 0.03 -0.04 2.98 1.57 1sp8A1 TYR 188 HD2 -0.25 0.02 -0.38 -0.04 7.15 6.50 1sp8A1 TYR 188 HE2 -0.06 -0.01 -0.14 -0.04 6.85 6.60 1sp8A1 PRO 189 HA -0.08 0.11 0.58 -0.51 4.44 4.53 1sp8A1 PRO 189 HB2 -0.01 -0.12 0.11 -0.04 2.28 2.23 1sp8A1 PRO 189 HB3 -0.03 0.08 0.17 -0.04 2.02 2.20 1sp8A1 PRO 189 HG2 -0.01 -0.09 0.14 -0.04 2.03 2.03 1sp8A1 PRO 189 HG3 -0.01 0.07 0.10 -0.04 2.03 2.15 1sp8A1 PRO 189 HD2 -0.17 0.21 0.21 -0.04 3.68 3.89 1sp8A1 PRO 189 HD3 -0.07 0.17 0.23 -0.04 3.65 3.94 1sp8A1 ASP 190 H -0.03 0.17 0.22 -0.55 8.40 8.20 1sp8A1 ASP 190 HA 0.02 0.16 0.44 -0.75 4.63 4.50 1sp8A1 ASP 190 HB2 -0.00 -0.05 0.16 -0.04 2.71 2.78 1sp8A1 ASP 190 HB3 0.02 0.05 0.05 -0.04 2.70 2.78 1sp8A1 GLY 191 H 0.02 -0.01 -0.44 -0.55 8.43 7.46 1sp8A1 GLY 191 HA2 0.05 0.17 0.57 -0.51 4.01 4.29 1sp8A1 GLY 191 HA3 0.04 0.01 0.24 -0.51 4.01 3.79 1sp8A1 ALA 192 H 0.06 0.38 -0.20 -0.55 8.40 8.09 1sp8A1 ALA 192 HA 0.10 0.07 0.47 -0.75 4.34 4.24 1sp8A1 ALA 192 HB3 -0.00 0.04 0.06 -0.04 1.41 1.47 1sp8A1 ALA 193 H 0.15 0.15 -0.51 -0.55 8.40 7.65 1sp8A1 ALA 193 HA 0.16 0.08 0.23 -0.75 4.34 4.06 1sp8A1 ALA 193 HB3 0.17 0.02 0.03 -0.04 1.41 1.58 1sp8A1 GLY 194 H 0.09 0.15 -0.98 -0.55 8.43 7.14 1sp8A1 GLY 194 HA2 0.07 0.06 0.37 -0.51 4.01 3.99 1sp8A1 GLY 194 HA3 0.07 -0.06 0.26 -0.51 4.01 3.77 1sp8A1 GLU 195 H 0.10 0.35 -0.58 -0.55 8.60 7.92 1sp8A1 GLU 195 HA 0.06 0.15 0.89 -0.75 4.29 4.63 1sp8A1 GLU 195 HB2 0.05 -0.08 -0.00 -0.04 2.09 2.02 1sp8A1 GLU 195 HB3 0.11 -0.02 -0.10 -0.04 1.99 1.94 1sp8A1 GLU 195 HG2 0.27 0.03 -0.14 -0.04 2.34 2.47 1sp8A1 GLU 195 HG3 0.08 0.07 -0.37 -0.04 2.34 2.08 1sp8A1 PRO 196 HA 0.08 0.11 0.35 -0.51 4.44 4.46 1sp8A1 PRO 196 HB2 0.13 0.01 -0.22 -0.04 2.28 2.15 1sp8A1 PRO 196 HB3 0.07 -0.05 0.09 -0.04 2.02 2.10 1sp8A1 PRO 196 HG2 0.08 -0.06 0.00 -0.04 2.03 2.01 1sp8A1 PRO 196 HG3 0.07 -0.01 0.08 -0.04 2.03 2.13 1sp8A1 PRO 196 HD2 0.04 0.06 0.15 -0.04 3.68 3.89 1sp8A1 PRO 196 HD3 0.05 0.10 0.18 -0.04 3.65 3.95 1sp8A1 PHE 197 H 0.06 0.04 -0.27 -0.55 8.34 7.62 1sp8A1 PHE 197 HA -0.10 0.24 0.60 -0.75 4.62 4.61 1sp8A1 PHE 197 HB2 -0.17 0.08 -0.42 -0.04 3.15 2.60 1sp8A1 PHE 197 HB3 -0.36 -0.14 -0.07 -0.04 3.06 2.45 1sp8A1 PHE 197 HD2 -1.18 0.05 -0.14 -0.04 7.28 5.97 1sp8A1 PHE 197 HE2 -0.51 -0.00 -0.23 -0.04 7.38 6.59 1sp8A1 PHE 197 HZ -1.40 -0.07 -0.25 -0.04 7.32 5.56 1sp8A1 LEU 198 H -0.21 0.28 0.08 -0.55 8.37 7.98 1sp8A1 LEU 198 HA -1.03 0.18 0.58 -0.75 4.35 3.32 1sp8A1 LEU 198 HB2 -0.45 -0.04 -0.14 -0.04 1.64 0.96 1sp8A1 LEU 198 HB3 -0.43 0.08 -0.01 -0.04 1.64 1.24 1sp8A1 LEU 198 HG -2.05 -0.05 -0.42 -0.04 1.64 -0.92 1sp8A1 LEU 198 HD13 -0.38 -0.02 -0.17 -0.04 0.93 0.32 1sp8A1 LEU 198 HD23 -0.39 0.05 -0.06 -0.04 0.89 0.44 1sp8A1 PRO 199 HA -0.12 -0.02 0.41 -0.51 4.44 4.20 1sp8A1 PRO 199 HB2 -0.09 0.14 0.05 -0.04 2.28 2.33 1sp8A1 PRO 199 HB3 -0.07 -0.01 0.04 -0.04 2.02 1.94 1sp8A1 PRO 199 HG2 -0.16 0.08 -0.20 -0.04 2.03 1.71 1sp8A1 PRO 199 HG3 -0.34 0.01 -0.06 -0.04 2.03 1.60 1sp8A1 PRO 199 HD2 -0.52 0.09 0.12 -0.04 3.68 3.32 1sp8A1 PRO 199 HD3 -1.90 0.15 0.10 -0.04 3.65 1.96 1sp8A1 GLY 200 H 0.00 0.12 0.17 -0.55 8.43 8.17 1sp8A1 GLY 200 HA2 -0.02 0.00 0.38 -0.51 4.01 3.85 1sp8A1 GLY 200 HA3 0.01 0.21 0.80 -0.51 4.01 4.52 1sp8A1 PHE 201 H 0.26 0.45 -0.14 -0.55 8.34 8.35 1sp8A1 PHE 201 HA 0.02 0.18 0.86 -0.75 4.62 4.92 1sp8A1 PHE 201 HB2 0.08 0.02 0.07 -0.04 3.15 3.27 1sp8A1 PHE 201 HB3 0.10 0.00 -0.21 -0.04 3.06 2.91 1sp8A1 PHE 201 HD2 0.04 0.09 -0.41 -0.04 7.28 6.97 1sp8A1 PHE 201 HE2 0.08 -0.02 -0.32 -0.04 7.38 7.09 1sp8A1 PHE 201 HZ 0.20 -0.06 -0.21 -0.04 7.32 7.21 1sp8A1 GLU 202 H 0.03 0.67 0.38 -0.55 8.60 9.13 1sp8A1 GLU 202 HA 0.05 0.05 0.67 -0.75 4.29 4.30 1sp8A1 GLU 202 HB2 -0.01 0.01 0.18 -0.04 2.09 2.22 1sp8A1 GLU 202 HB3 0.02 -0.05 0.10 -0.04 1.99 2.01 1sp8A1 GLU 202 HG2 0.02 0.11 0.06 -0.04 2.34 2.49 1sp8A1 GLU 202 HG3 0.01 -0.02 0.07 -0.04 2.34 2.36 1sp8A1 GLY 203 H 0.05 0.09 0.22 -0.55 8.43 8.24 1sp8A1 GLY 203 HA2 0.07 0.22 0.66 -0.51 4.01 4.45 1sp8A1 GLY 203 HA3 0.05 0.02 0.36 -0.51 4.01 3.93 1sp8A1 VAL 204 H 0.04 0.82 0.11 -0.55 8.24 8.65 1sp8A1 VAL 204 HA 0.03 0.09 0.85 -0.75 4.13 4.34 1sp8A1 VAL 204 HB 0.03 -0.04 -0.44 -0.04 2.12 1.63 1sp8A1 VAL 204 HG13 0.02 0.01 -0.23 -0.04 0.97 0.73 1sp8A1 VAL 204 HG23 0.03 -0.01 -0.34 -0.04 0.95 0.60 1sp8A1 ALA 205 H 0.02 0.08 0.07 -0.55 8.40 8.02 1sp8A1 ALA 205 HA 0.02 0.13 0.58 -0.75 4.34 4.32 1sp8A1 ALA 205 HB3 0.02 -0.01 0.06 -0.04 1.41 1.44 1sp8A1 SER 206 H 0.02 0.16 0.08 -0.55 8.46 8.17 1sp8A1 SER 206 HA 0.02 0.18 0.97 -0.75 4.49 4.90 1sp8A1 SER 206 HB2 0.01 -0.10 0.12 -0.04 3.95 3.94 1sp8A1 SER 206 HB3 0.01 0.23 -0.06 -0.04 3.93 4.08 1sp8A1 PRO 207 HA 0.02 0.12 0.48 -0.51 4.44 4.55 1sp8A1 PRO 207 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 1sp8A1 PRO 207 HB3 0.01 0.01 0.08 -0.04 2.02 2.09 1sp8A1 PRO 207 HG2 0.01 -0.04 0.07 -0.04 2.03 2.02 1sp8A1 PRO 207 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 1sp8A1 PRO 207 HD2 0.02 0.38 -0.21 -0.04 3.68 3.82 1sp8A1 PRO 207 HD3 0.02 0.02 -0.22 -0.04 3.65 3.43 1sp8A1 GLY 208 H 0.02 0.11 -0.15 -0.55 8.43 7.87 1sp8A1 GLY 208 HA2 0.02 0.16 0.61 -0.51 4.01 4.28 1sp8A1 GLY 208 HA3 0.02 -0.03 0.30 -0.51 4.01 3.79 1sp8A1 ALA 209 H 0.02 0.41 -0.74 -0.55 8.40 7.55 1sp8A1 ALA 209 HA 0.03 0.18 1.07 -0.75 4.34 4.86 1sp8A1 ALA 209 HB3 0.01 0.00 -0.02 -0.04 1.41 1.36 1sp8A1 ALA 210 H 0.04 0.24 0.18 -0.55 8.40 8.31 1sp8A1 ALA 210 HA 0.02 0.13 0.92 -0.75 4.34 4.65 1sp8A1 ALA 210 HB3 0.06 0.01 0.02 -0.04 1.41 1.45 1sp8A1 ASP 211 H 0.02 0.04 0.19 -0.55 8.40 8.10 1sp8A1 ASP 211 HA -0.18 0.37 0.80 -0.75 4.63 4.87 1sp8A1 ASP 211 HB2 -0.06 0.01 0.36 -0.04 2.71 2.98 1sp8A1 ASP 211 HB3 -0.04 0.07 0.26 -0.04 2.70 2.94 1sp8A1 TYR 212 H -0.10 0.33 0.29 -0.55 8.29 8.25 1sp8A1 TYR 212 HA -0.02 0.25 0.99 -0.75 4.56 5.03 1sp8A1 TYR 212 HB2 -0.01 0.04 0.08 -0.04 3.06 3.13 1sp8A1 TYR 212 HB3 -0.02 -0.03 0.22 -0.04 2.98 3.10 1sp8A1 TYR 212 HD2 -0.03 0.06 -0.41 -0.04 7.15 6.72 1sp8A1 TYR 212 HE2 -0.11 0.10 -0.20 -0.04 6.85 6.60 1sp8A1 GLY 213 H 0.05 0.11 -0.11 -0.55 8.43 7.94 1sp8A1 GLY 213 HA2 0.03 0.01 0.25 -0.51 4.01 3.79 1sp8A1 GLY 213 HA3 0.05 0.12 0.65 -0.51 4.01 4.32 1sp8A1 LEU 214 H 0.03 0.12 -0.09 -0.55 8.37 7.89 1sp8A1 LEU 214 HA 0.01 0.11 0.54 -0.75 4.35 4.25 1sp8A1 LEU 214 HB2 -0.00 0.03 0.04 -0.04 1.64 1.67 1sp8A1 LEU 214 HB3 -0.01 -0.03 -0.05 -0.04 1.64 1.51 1sp8A1 LEU 214 HG 0.06 0.05 -0.06 -0.04 1.64 1.65 1sp8A1 LEU 214 HD13 0.05 0.01 -0.06 -0.04 0.93 0.88 1sp8A1 LEU 214 HD23 0.04 -0.02 -0.19 -0.04 0.89 0.68 1sp8A1 SER 215 H -0.02 0.68 0.43 -0.55 8.46 9.01 1sp8A1 SER 215 HA -0.02 0.29 1.11 -0.75 4.49 5.12 1sp8A1 SER 215 HB2 0.01 -0.05 0.13 -0.04 3.95 4.00 1sp8A1 SER 215 HB3 0.01 -0.01 -0.10 -0.04 3.93 3.79 1sp8A1 ARG 216 H -0.07 0.26 0.28 -0.55 8.46 8.38 1sp8A1 ARG 216 HA -0.12 0.11 0.38 -0.75 4.34 3.95 1sp8A1 ARG 216 HB2 0.08 0.11 0.08 -0.04 1.90 2.14 1sp8A1 ARG 216 HB3 0.03 0.14 -0.07 -0.04 1.80 1.86 1sp8A1 ARG 216 HG2 0.01 -0.15 -0.18 -0.04 1.67 1.31 1sp8A1 ARG 216 HG3 0.03 -0.00 -0.27 -0.04 1.67 1.39 1sp8A1 ARG 216 HD2 0.08 0.09 -0.05 -0.04 3.22 3.29 1sp8A1 ARG 216 HD3 0.06 0.03 -0.07 -0.04 3.22 3.19 1sp8A1 PHE 217 H 0.06 0.20 0.12 -0.55 8.34 8.17 1sp8A1 PHE 217 HA -0.14 0.13 0.69 -0.75 4.62 4.54 1sp8A1 PHE 217 HB2 -0.49 -0.00 0.09 -0.04 3.15 2.70 1sp8A1 PHE 217 HB3 -0.68 0.00 -0.06 -0.04 3.06 2.29 1sp8A1 PHE 217 HD2 -0.25 0.06 -0.05 -0.04 7.28 7.00 1sp8A1 PHE 217 HE2 -0.41 0.01 -0.07 -0.04 7.38 6.87 1sp8A1 PHE 217 HZ -1.10 0.10 -0.10 -0.04 7.32 6.18 1sp8A1 ASP 218 H 0.02 0.64 0.36 -0.55 8.40 8.86 1sp8A1 ASP 218 HA 0.14 0.18 0.83 -0.75 4.63 5.03 1sp8A1 ASP 218 HB2 0.05 -0.04 -0.11 -0.04 2.71 2.57 1sp8A1 ASP 218 HB3 0.02 -0.03 0.02 -0.04 2.70 2.67 1sp8A1 HIS 219 H -0.10 0.24 0.30 -0.55 8.41 8.30 1sp8A1 HIS 219 HA 0.16 0.28 0.56 -0.75 4.63 4.88 1sp8A1 HIS 219 HB2 0.12 0.03 -0.03 -0.04 3.26 3.34 1sp8A1 HIS 219 HB3 0.24 0.11 -0.14 -0.04 3.20 3.37 1sp8A1 HIS 219 HD2 -0.05 0.01 -0.31 -0.04 6.97 6.57 1sp8A1 HIS 219 HE1 0.23 0.04 -0.15 -0.04 7.75 7.82 1sp8A1 ILE 220 H 0.13 0.50 0.29 -0.55 8.25 8.62 1sp8A1 ILE 220 HA -0.15 0.19 1.07 -0.75 4.18 4.53 1sp8A1 ILE 220 HB -0.04 0.00 0.14 -0.04 1.89 1.95 1sp8A1 ILE 220 HG12 -0.32 0.03 -0.05 -0.04 1.49 1.11 1sp8A1 ILE 220 HG13 -0.50 -0.11 -0.36 -0.04 1.21 0.21 1sp8A1 ILE 220 HG23 -0.13 0.01 -0.14 -0.04 0.93 0.63 1sp8A1 ILE 220 HD13 -0.80 -0.00 -0.05 -0.04 0.88 -0.02 1sp8A1 VAL 221 H -0.31 0.62 0.28 -0.55 8.24 8.28 1sp8A1 VAL 221 HA -0.12 0.32 0.83 -0.75 4.13 4.40 1sp8A1 VAL 221 HB -0.63 -0.08 0.09 -0.04 2.12 1.46 1sp8A1 VAL 221 HG13 -0.20 -0.01 -0.31 -0.04 0.97 0.41 1sp8A1 VAL 221 HG23 -0.21 -0.01 -0.20 -0.04 0.95 0.49 1sp8A1 GLY 222 H -0.18 0.53 0.26 -0.55 8.43 8.49 1sp8A1 GLY 222 HA2 -0.43 0.18 0.99 -0.51 4.01 4.25 1sp8A1 GLY 222 HA3 -0.99 0.03 0.25 -0.51 4.01 2.78 1sp8A1 ASN 223 H -0.57 0.67 0.34 -0.55 8.53 8.43 1sp8A1 ASN 223 HA -0.28 0.12 1.04 -0.75 4.76 4.89 1sp8A1 ASN 223 HB2 -0.57 0.06 0.11 -0.04 2.88 2.44 1sp8A1 ASN 223 HB3 -0.17 0.05 -0.04 -0.04 2.79 2.58 1sp8A1 ASN 223 HD21 -0.32 0.00 -0.08 -0.04 7.03 6.59 1sp8A1 ASN 223 HD22 -0.60 0.05 -0.02 -0.04 7.74 7.13 1sp8A1 VAL 224 H -0.14 0.82 0.37 -0.55 8.24 8.75 1sp8A1 VAL 224 HA -0.06 0.19 0.94 -0.75 4.13 4.44 1sp8A1 VAL 224 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 1sp8A1 VAL 224 HG13 -0.17 -0.01 -0.20 -0.04 0.97 0.55 1sp8A1 VAL 224 HG23 -0.04 -0.01 -0.32 -0.04 0.95 0.54 1sp8A1 PRO 225 HA 0.04 0.12 0.58 -0.51 4.44 4.67 1sp8A1 PRO 225 HB2 0.05 0.02 0.04 -0.04 2.28 2.35 1sp8A1 PRO 225 HB3 0.06 0.06 0.09 -0.04 2.02 2.19 1sp8A1 PRO 225 HG2 0.03 -0.03 0.14 -0.04 2.03 2.13 1sp8A1 PRO 225 HG3 0.04 0.09 0.10 -0.04 2.03 2.21 1sp8A1 PRO 225 HD2 0.02 0.08 0.26 -0.04 3.68 4.00 1sp8A1 PRO 225 HD3 0.04 0.18 0.13 -0.04 3.65 3.96 1sp8A1 GLU 226 H 0.01 0.18 -0.11 -0.55 8.60 8.14 1sp8A1 GLU 226 HA 0.00 0.18 0.91 -0.75 4.29 4.63 1sp8A1 GLU 226 HB2 0.02 -0.03 0.09 -0.04 2.09 2.13 1sp8A1 GLU 226 HB3 0.02 -0.01 0.01 -0.04 1.99 1.97 1sp8A1 GLU 226 HG2 0.03 0.14 -0.49 -0.04 2.34 1.98 1sp8A1 GLU 226 HG3 0.03 -0.00 -0.09 -0.04 2.34 2.23 1sp8A1 LEU 227 H -0.00 0.21 0.03 -0.55 8.37 8.06 1sp8A1 LEU 227 HA 0.01 0.10 0.23 -0.75 4.35 3.94 1sp8A1 LEU 227 HB2 -0.01 0.05 0.01 -0.04 1.64 1.65 1sp8A1 LEU 227 HB3 0.00 -0.06 0.07 -0.04 1.64 1.61 1sp8A1 LEU 227 HG -0.00 0.05 -0.21 -0.04 1.64 1.43 1sp8A1 LEU 227 HD13 -0.00 -0.00 -0.22 -0.04 0.93 0.66 1sp8A1 LEU 227 HD23 0.02 -0.02 -0.25 -0.04 0.89 0.60 1sp8A1 ALA 228 H 0.02 0.11 -0.02 -0.55 8.40 7.96 1sp8A1 ALA 228 HA 0.03 0.04 0.30 -0.75 4.34 3.96 1sp8A1 ALA 228 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1sp8A1 PRO 229 HA 0.07 0.09 0.47 -0.51 4.44 4.56 1sp8A1 PRO 229 HB2 0.04 0.08 -0.01 -0.04 2.28 2.35 1sp8A1 PRO 229 HB3 0.04 0.03 0.07 -0.04 2.02 2.12 1sp8A1 PRO 229 HG2 0.04 0.18 0.01 -0.04 2.03 2.21 1sp8A1 PRO 229 HG3 0.03 0.04 0.00 -0.04 2.03 2.06 1sp8A1 PRO 229 HD2 0.03 -0.07 -0.37 -0.04 3.68 3.23 1sp8A1 PRO 229 HD3 0.03 0.12 0.02 -0.04 3.65 3.78 1sp8A1 ALA 230 H 0.08 0.34 -0.18 -0.55 8.40 8.08 1sp8A1 ALA 230 HA 0.20 0.07 0.46 -0.75 4.34 4.31 1sp8A1 ALA 230 HB3 0.11 0.02 0.11 -0.04 1.41 1.60 1sp8A1 ALA 231 H 0.11 0.79 0.02 -0.55 8.40 8.77 1sp8A1 ALA 231 HA 0.19 0.03 0.45 -0.75 4.34 4.26 1sp8A1 ALA 231 HB3 0.05 -0.01 -0.02 -0.04 1.41 1.39 1sp8A1 ALA 232 H 0.10 0.57 -0.20 -0.55 8.40 8.33 1sp8A1 ALA 232 HA 0.04 0.00 0.37 -0.75 4.34 4.00 1sp8A1 ALA 232 HB3 0.07 0.01 0.09 -0.04 1.41 1.54 1sp8A1 TYR 233 H 0.26 0.56 -0.14 -0.55 8.29 8.43 1sp8A1 TYR 233 HA 0.13 0.05 0.40 -0.75 4.56 4.38 1sp8A1 TYR 233 HB2 0.11 -0.04 0.13 -0.04 3.06 3.22 1sp8A1 TYR 233 HB3 0.15 0.08 0.27 -0.04 2.98 3.45 1sp8A1 TYR 233 HD2 0.18 0.03 0.02 -0.04 7.15 7.34 1sp8A1 TYR 233 HE2 0.09 0.22 -0.02 -0.04 6.85 7.10 1sp8A1 PHE 234 H 0.33 0.67 0.00 -0.55 8.34 8.79 1sp8A1 PHE 234 HA -0.74 0.03 0.42 -0.75 4.62 3.57 1sp8A1 PHE 234 HB2 0.12 0.10 0.13 -0.04 3.15 3.46 1sp8A1 PHE 234 HB3 -0.00 -0.02 0.18 -0.04 3.06 3.19 1sp8A1 PHE 234 HD2 -0.42 -0.01 -0.02 -0.04 7.28 6.79 1sp8A1 PHE 234 HE2 -0.07 0.08 -0.06 -0.04 7.38 7.28 1sp8A1 PHE 234 HZ 0.18 -0.05 -0.10 -0.04 7.32 7.30 1sp8A1 ALA 235 H -0.14 0.68 0.02 -0.55 8.40 8.41 1sp8A1 ALA 235 HA -0.53 -0.09 0.42 -0.75 4.34 3.39 1sp8A1 ALA 235 HB3 -0.16 0.02 0.07 -0.04 1.41 1.29 1sp8A1 GLY 236 H -0.12 0.35 -0.55 -0.55 8.43 7.56 1sp8A1 GLY 236 HA2 -0.06 -0.07 0.41 -0.51 4.01 3.78 1sp8A1 GLY 236 HA3 -0.02 0.15 0.38 -0.51 4.01 4.01 1sp8A1 PHE 237 H -0.24 0.42 -0.01 -0.55 8.34 7.96 1sp8A1 PHE 237 HA -0.08 0.23 0.75 -0.75 4.62 4.76 1sp8A1 PHE 237 HB2 -0.12 0.05 0.11 -0.04 3.15 3.15 1sp8A1 PHE 237 HB3 -0.22 0.06 -0.06 -0.04 3.06 2.80 1sp8A1 PHE 237 HD2 -0.51 0.07 -0.23 -0.04 7.28 6.57 1sp8A1 PHE 237 HE2 -0.24 -0.02 -0.07 -0.04 7.38 7.01 1sp8A1 PHE 237 HZ -0.09 -0.06 -0.11 -0.04 7.32 7.02 1sp8A1 THR 238 H -0.62 0.32 -0.17 -0.55 8.28 7.26 1sp8A1 THR 238 HA -0.03 0.15 0.76 -0.75 4.39 4.53 1sp8A1 THR 238 HB -2.05 -0.12 -0.01 -0.04 4.32 2.09 1sp8A1 THR 238 HG23 -0.81 0.02 -0.07 -0.04 1.22 0.32 1sp8A1 GLY 239 H -0.32 0.66 0.05 -0.55 8.43 8.27 1sp8A1 GLY 239 HA2 -0.11 0.11 0.30 -0.51 4.01 3.81 1sp8A1 GLY 239 HA3 -0.12 0.16 0.62 -0.51 4.01 4.17 1sp8A1 PHE 240 H -0.39 -0.02 -0.28 -0.55 8.34 7.10 1sp8A1 PHE 240 HA -0.22 0.08 0.42 -0.75 4.62 4.15 1sp8A1 PHE 240 HB2 -0.57 -0.02 -0.03 -0.04 3.15 2.49 1sp8A1 PHE 240 HB3 -0.40 -0.07 -0.12 -0.04 3.06 2.43 1sp8A1 PHE 240 HD2 -0.38 0.03 -0.22 -0.04 7.28 6.66 1sp8A1 PHE 240 HE2 -0.17 -0.01 -0.09 -0.04 7.38 7.07 1sp8A1 PHE 240 HZ -0.07 -0.03 -0.11 -0.04 7.32 7.07 1sp8A1 HIS 241 H -0.26 0.33 0.29 -0.55 8.41 8.22 1sp8A1 HIS 241 HA -0.06 0.21 0.77 -0.75 4.63 4.80 1sp8A1 HIS 241 HB2 -0.07 0.04 0.14 -0.04 3.26 3.33 1sp8A1 HIS 241 HB3 -0.09 -0.01 0.07 -0.04 3.20 3.13 1sp8A1 HIS 241 HD2 -0.04 0.23 -0.37 -0.04 6.97 6.75 1sp8A1 HIS 241 HE1 -0.05 0.21 -0.07 -0.04 7.75 7.79 1sp8A1 GLU 242 H 0.07 0.15 0.15 -0.55 8.60 8.43 1sp8A1 GLU 242 HA -0.03 0.15 0.74 -0.75 4.29 4.39 1sp8A1 GLU 242 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 1sp8A1 GLU 242 HB3 0.02 0.01 0.15 -0.04 1.99 2.12 1sp8A1 GLU 242 HG2 -0.00 0.03 -0.41 -0.04 2.34 1.91 1sp8A1 GLU 242 HG3 -0.00 0.02 -0.06 -0.04 2.34 2.26 1sp8A1 PHE 243 H 0.09 0.82 0.44 -0.55 8.34 9.13 1sp8A1 PHE 243 HA 0.05 0.14 0.58 -0.75 4.62 4.63 1sp8A1 PHE 243 HB2 -0.13 -0.00 -0.09 -0.04 3.15 2.89 1sp8A1 PHE 243 HB3 -0.04 -0.06 0.01 -0.04 3.06 2.93 1sp8A1 PHE 243 HD2 0.11 -0.03 -0.25 -0.04 7.28 7.07 1sp8A1 PHE 243 HE2 0.15 -0.02 -0.11 -0.04 7.38 7.36 1sp8A1 PHE 243 HZ 0.06 0.21 -0.15 -0.04 7.32 7.40 1sp8A1 ALA 244 H 0.13 0.21 0.28 -0.55 8.40 8.47 1sp8A1 ALA 244 HA -0.06 0.22 0.68 -0.75 4.34 4.43 1sp8A1 ALA 244 HB3 0.17 0.00 -0.09 -0.04 1.41 1.44 1sp8A1 GLU 245 H -0.48 0.29 0.18 -0.55 8.60 8.05 1sp8A1 GLU 245 HA -0.12 0.34 0.87 -0.75 4.29 4.62 1sp8A1 GLU 245 HB2 -0.11 -0.01 -0.25 -0.04 2.09 1.68 1sp8A1 GLU 245 HB3 -0.16 -0.04 -0.02 -0.04 1.99 1.73 1sp8A1 GLU 245 HG2 -0.04 0.28 0.20 -0.04 2.34 2.74 1sp8A1 GLU 245 HG3 -0.05 -0.03 -0.03 -0.04 2.34 2.19 1sp8A1 PHE 246 H 0.05 0.61 0.30 -0.55 8.34 8.75 1sp8A1 PHE 246 HA -0.03 0.14 0.87 -0.75 4.62 4.85 1sp8A1 PHE 246 HB2 -0.05 -0.02 0.08 -0.04 3.15 3.13 1sp8A1 PHE 246 HB3 -0.05 0.02 0.00 -0.04 3.06 2.98 1sp8A1 PHE 246 HD2 -0.04 0.02 -0.15 -0.04 7.28 7.07 1sp8A1 PHE 246 HE2 -0.02 -0.02 -0.14 -0.04 7.38 7.16 1sp8A1 PHE 246 HZ 0.25 -0.06 -0.08 -0.04 7.32 7.39 1sp8A1 THR 247 H 0.01 0.23 0.04 -0.55 8.28 8.00 1sp8A1 THR 247 HA 0.01 0.12 0.98 -0.75 4.39 4.75 1sp8A1 THR 247 HB -0.02 -0.02 0.01 -0.04 4.32 4.25 1sp8A1 THR 247 HG23 -0.02 0.00 0.13 -0.04 1.22 1.29 1sp8A1 THR 248 H 0.01 0.38 0.03 -0.55 8.28 8.16 1sp8A1 THR 248 HA -0.04 0.22 0.80 -0.75 4.39 4.61 1sp8A1 THR 248 HB -0.04 0.05 0.27 -0.04 4.32 4.55 1sp8A1 THR 248 HG23 -0.26 0.00 0.06 -0.04 1.22 0.98 1sp8A1 GLY 257 HA2 0.05 -0.01 1.23 -0.51 4.01 4.77 1sp8A1 GLY 257 HA3 0.08 0.03 0.38 -0.51 4.01 4.00 1sp8A1 LEU 258 H 0.05 0.14 -0.89 -0.55 8.37 7.12 1sp8A1 LEU 258 HA -0.01 0.13 0.63 -0.75 4.35 4.35 1sp8A1 LEU 258 HB2 -0.01 0.09 0.13 -0.04 1.64 1.80 1sp8A1 LEU 258 HB3 0.02 0.00 -0.19 -0.04 1.64 1.42 1sp8A1 LEU 258 HG -0.00 -0.06 -0.26 -0.04 1.64 1.28 1sp8A1 LEU 258 HD13 -0.04 0.00 -0.16 -0.04 0.93 0.69 1sp8A1 LEU 258 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.74 1sp8A1 ASN 259 H -0.02 0.41 0.32 -0.55 8.53 8.70 1sp8A1 ASN 259 HA 0.02 0.23 1.10 -0.75 4.76 5.36 1sp8A1 ASN 259 HB2 -0.01 -0.07 0.05 -0.04 2.88 2.81 1sp8A1 ASN 259 HB3 -0.00 0.01 0.11 -0.04 2.79 2.87 1sp8A1 ASN 259 HD21 -0.03 0.06 -0.15 -0.04 7.03 6.87 1sp8A1 ASN 259 HD22 -0.03 -0.02 -0.12 -0.04 7.74 7.52 1sp8A1 SER 260 H 0.06 0.53 0.39 -0.55 8.46 8.90 1sp8A1 SER 260 HA 0.00 0.35 1.15 -0.75 4.49 5.24 1sp8A1 SER 260 HB2 0.22 -0.15 -0.06 -0.04 3.95 3.92 1sp8A1 SER 260 HB3 0.01 0.09 -0.00 -0.04 3.93 3.98 1sp8A1 MET 261 H -0.01 0.51 0.39 -0.55 8.47 8.82 1sp8A1 MET 261 HA -0.02 0.28 1.10 -0.75 4.52 5.12 1sp8A1 MET 261 HB2 -0.00 -0.06 -0.09 -0.04 2.15 1.96 1sp8A1 MET 261 HB3 0.00 -0.01 0.01 -0.04 2.03 1.99 1sp8A1 MET 261 HG2 -0.02 0.03 -0.07 -0.04 2.63 2.53 1sp8A1 MET 261 HG3 -0.02 0.03 0.05 -0.04 2.56 2.58 1sp8A1 MET 261 HE3 0.00 -0.02 -0.12 -0.04 2.10 1.92 1sp8A1 VAL 262 H -0.03 0.63 0.29 -0.55 8.24 8.58 1sp8A1 VAL 262 HA -0.10 0.11 0.87 -0.75 4.13 4.26 1sp8A1 VAL 262 HB -0.00 -0.20 0.17 -0.04 2.12 2.05 1sp8A1 VAL 262 HG13 -0.27 0.03 -0.19 -0.04 0.97 0.51 1sp8A1 VAL 262 HG23 -0.38 0.01 -0.28 -0.04 0.95 0.26 1sp8A1 LEU 263 H -0.04 0.37 -0.04 -0.55 8.37 8.11 1sp8A1 LEU 263 HA -0.15 0.36 0.80 -0.75 4.35 4.60 1sp8A1 LEU 263 HB2 -0.16 0.12 0.04 -0.04 1.64 1.60 1sp8A1 LEU 263 HB3 -0.26 -0.01 -0.12 -0.04 1.64 1.21 1sp8A1 LEU 263 HG -0.42 0.02 -0.11 -0.04 1.64 1.09 1sp8A1 LEU 263 HD13 -0.11 -0.00 -0.33 -0.04 0.93 0.45 1sp8A1 LEU 263 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.71 1sp8A1 ALA 264 H -0.42 0.45 0.24 -0.55 8.40 8.13 1sp8A1 ALA 264 HA -0.49 0.23 0.85 -0.75 4.34 4.17 1sp8A1 ALA 264 HB3 -0.35 -0.02 -0.07 -0.04 1.41 0.93 1sp8A1 ASN 265 H -0.61 0.26 0.21 -0.55 8.53 7.85 1sp8A1 ASN 265 HA -0.53 0.17 0.57 -0.75 4.76 4.22 1sp8A1 ASN 265 HB2 -0.31 -0.02 0.24 -0.04 2.88 2.75 1sp8A1 ASN 265 HB3 -0.91 0.08 0.09 -0.04 2.79 2.00 1sp8A1 ASN 265 HD21 -0.19 -0.00 -0.07 -0.04 7.03 6.74 1sp8A1 ASN 265 HD22 -0.22 0.41 0.07 -0.04 7.74 7.96 1sp8A1 ASN 266 H -0.09 0.17 0.19 -0.55 8.53 8.26 1sp8A1 ASN 266 HA 0.04 0.11 0.41 -0.75 4.76 4.58 1sp8A1 ASN 266 HB2 -0.01 -0.03 0.18 -0.04 2.88 2.98 1sp8A1 ASN 266 HB3 -0.02 0.09 0.03 -0.04 2.79 2.85 1sp8A1 ASN 266 HD21 -0.02 0.19 -0.03 -0.04 7.03 7.13 1sp8A1 ASN 266 HD22 0.01 -0.02 0.02 -0.04 7.74 7.71 1sp8A1 SER 267 H -0.05 0.09 0.01 -0.55 8.46 7.97 1sp8A1 SER 267 HA 0.02 0.19 0.54 -0.75 4.49 4.48 1sp8A1 SER 267 HB2 -0.02 0.07 0.13 -0.04 3.95 4.09 1sp8A1 SER 267 HB3 -0.02 0.02 0.12 -0.04 3.93 4.00 1sp8A1 GLU 268 H -0.05 -0.00 -0.66 -0.55 8.60 7.34 1sp8A1 GLU 268 HA -0.08 0.03 0.18 -0.75 4.29 3.67 1sp8A1 GLU 268 HB2 0.17 0.25 -0.00 -0.04 2.09 2.46 1sp8A1 GLU 268 HB3 0.18 -0.05 0.13 -0.04 1.99 2.20 1sp8A1 GLU 268 HG2 0.26 0.02 -0.09 -0.04 2.34 2.49 1sp8A1 GLU 268 HG3 0.20 0.14 -0.33 -0.04 2.34 2.31 1sp8A1 ASN 269 H -0.07 0.01 -0.32 -0.55 8.53 7.60 1sp8A1 ASN 269 HA 0.02 0.19 0.66 -0.75 4.76 4.88 1sp8A1 ASN 269 HB2 0.05 0.03 0.16 -0.04 2.88 3.08 1sp8A1 ASN 269 HB3 0.06 0.05 0.01 -0.04 2.79 2.87 1sp8A1 ASN 269 HD21 -0.06 0.55 0.32 -0.04 7.03 7.81 1sp8A1 ASN 269 HD22 0.01 -0.03 0.11 -0.04 7.74 7.79 1sp8A1 VAL 270 H -0.25 -0.06 -0.28 -0.55 8.24 7.11 1sp8A1 VAL 270 HA -0.64 0.24 0.83 -0.75 4.13 3.80 1sp8A1 VAL 270 HB -0.54 -0.17 0.07 -0.04 2.12 1.44 1sp8A1 VAL 270 HG13 -0.75 0.02 -0.26 -0.04 0.97 -0.05 1sp8A1 VAL 270 HG23 -0.57 0.02 -0.25 -0.04 0.95 0.10 1sp8A1 LEU 271 H 0.14 0.31 0.02 -0.55 8.37 8.29 1sp8A1 LEU 271 HA -0.17 0.26 0.99 -0.75 4.35 4.67 1sp8A1 LEU 271 HB2 0.17 0.12 0.21 -0.04 1.64 2.10 1sp8A1 LEU 271 HB3 -0.05 -0.05 -0.03 -0.04 1.64 1.47 1sp8A1 LEU 271 HG -0.09 -0.06 -0.45 -0.04 1.64 0.99 1sp8A1 LEU 271 HD13 -0.05 0.03 -0.07 -0.04 0.93 0.80 1sp8A1 LEU 271 HD23 -0.58 0.02 -0.16 -0.04 0.89 0.13 1sp8A1 LEU 272 H -0.03 0.67 0.14 -0.55 8.37 8.61 1sp8A1 LEU 272 HA 0.15 0.22 1.03 -0.75 4.35 5.00 1sp8A1 LEU 272 HB2 0.37 -0.05 0.06 -0.04 1.64 1.98 1sp8A1 LEU 272 HB3 0.34 0.07 0.07 -0.04 1.64 2.08 1sp8A1 LEU 272 HG 0.20 -0.11 -0.53 -0.04 1.64 1.16 1sp8A1 LEU 272 HD13 0.34 -0.01 -0.15 -0.04 0.93 1.06 1sp8A1 LEU 272 HD23 0.22 0.01 0.04 -0.04 0.89 1.12 1sp8A1 PRO 273 HA -0.03 0.15 0.82 -0.51 4.44 4.87 1sp8A1 PRO 273 HB2 -0.14 -0.02 -0.10 -0.04 2.28 1.98 1sp8A1 PRO 273 HB3 -0.21 0.02 -0.01 -0.04 2.02 1.78 1sp8A1 PRO 273 HG2 -0.27 0.02 -0.15 -0.04 2.03 1.60 1sp8A1 PRO 273 HG3 -0.31 -0.01 -0.09 -0.04 2.03 1.57 1sp8A1 PRO 273 HD2 0.02 0.17 -0.20 -0.04 3.68 3.64 1sp8A1 PRO 273 HD3 0.05 0.13 -0.39 -0.04 3.65 3.41 1sp8A1 LEU 274 H -0.03 0.53 0.44 -0.55 8.37 8.75 1sp8A1 LEU 274 HA -0.13 0.26 0.89 -0.75 4.35 4.62 1sp8A1 LEU 274 HB2 0.03 -0.09 0.11 -0.04 1.64 1.64 1sp8A1 LEU 274 HB3 -0.03 -0.01 -0.02 -0.04 1.64 1.54 1sp8A1 LEU 274 HG 0.23 0.08 -0.31 -0.04 1.64 1.60 1sp8A1 LEU 274 HD13 0.25 -0.02 -0.15 -0.04 0.93 0.98 1sp8A1 LEU 274 HD23 -0.02 0.01 -0.04 -0.04 0.89 0.80 1sp8A1 ASN 275 H -0.17 0.57 0.43 -0.55 8.53 8.81 1sp8A1 ASN 275 HA -0.06 0.36 1.24 -0.75 4.76 5.55 1sp8A1 ASN 275 HB2 -0.13 -0.03 0.03 -0.04 2.88 2.70 1sp8A1 ASN 275 HB3 -0.07 0.02 0.04 -0.04 2.79 2.74 1sp8A1 ASN 275 HD21 -0.06 -0.02 -0.20 -0.04 7.03 6.71 1sp8A1 ASN 275 HD22 -0.13 0.01 -0.18 -0.04 7.74 7.40 1sp8A1 GLU 276 H -0.04 0.41 0.40 -0.55 8.60 8.82 1sp8A1 GLU 276 HA -0.05 0.49 0.84 -0.75 4.29 4.82 1sp8A1 GLU 276 HB2 -0.04 0.23 0.03 -0.04 2.09 2.27 1sp8A1 GLU 276 HB3 -0.03 -0.16 -0.13 -0.04 1.99 1.63 1sp8A1 GLU 276 HG2 -0.03 -0.03 0.06 -0.04 2.34 2.29 1sp8A1 GLU 276 HG3 -0.06 0.10 -0.31 -0.04 2.34 2.03 1sp8A1 PRO 277 HA -0.04 0.24 0.90 -0.51 4.44 5.03 1sp8A1 PRO 277 HB2 -0.04 0.03 -0.03 -0.04 2.28 2.20 1sp8A1 PRO 277 HB3 0.03 -0.16 -0.01 -0.04 2.02 1.83 1sp8A1 PRO 277 HG2 -0.17 0.04 0.09 -0.04 2.03 1.94 1sp8A1 PRO 277 HG3 0.09 0.03 -0.02 -0.04 2.03 2.09 1sp8A1 PRO 277 HD2 -0.03 0.28 0.32 -0.04 3.68 4.21 1sp8A1 PRO 277 HD3 -0.01 0.16 0.05 -0.04 3.65 3.81 1sp8A1 VAL 278 H -0.05 0.58 0.06 -0.55 8.24 8.28 1sp8A1 VAL 278 HA -0.17 0.13 0.84 -0.75 4.13 4.18 1sp8A1 VAL 278 HB -0.02 -0.10 -0.00 -0.04 2.12 1.96 1sp8A1 VAL 278 HG13 -0.02 0.04 -0.13 -0.04 0.97 0.82 1sp8A1 VAL 278 HG23 -0.03 0.02 -0.27 -0.04 0.95 0.62 1sp8A1 HIS 279 H -0.22 0.13 0.09 -0.55 8.41 7.87 1sp8A1 HIS 279 HA 0.02 0.11 0.65 -0.75 4.63 4.66 1sp8A1 HIS 279 HB2 0.01 -0.01 0.07 -0.04 3.26 3.29 1sp8A1 HIS 279 HB3 0.02 0.02 0.08 -0.04 3.20 3.27 1sp8A1 HIS 279 HD2 0.03 -0.03 -0.08 -0.04 6.97 6.84 1sp8A1 HIS 279 HE1 0.02 0.02 0.02 -0.04 7.75 7.77 1sp8A1 GLY 280 H 0.11 0.23 0.18 -0.55 8.43 8.40 1sp8A1 GLY 280 HA2 0.05 0.01 0.28 -0.51 4.01 3.84 1sp8A1 GLY 280 HA3 0.04 0.15 0.81 -0.51 4.01 4.51 1sp8A1 THR 281 H 0.02 0.07 0.12 -0.55 8.28 7.94 1sp8A1 THR 281 HA 0.01 -0.00 0.34 -0.75 4.39 3.97 1sp8A1 THR 281 HB -0.01 -0.12 0.20 -0.04 4.32 4.35 1sp8A1 THR 281 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.11 1sp8A1 LYS 282 H -0.00 -0.01 0.17 -0.55 8.42 8.03 1sp8A1 LYS 282 HA 0.01 0.21 0.96 -0.75 4.32 4.75 1sp8A1 LYS 282 HB2 0.00 -0.12 0.22 -0.04 1.87 1.93 1sp8A1 LYS 282 HB3 0.01 0.03 0.03 -0.04 1.79 1.82 1sp8A1 LYS 282 HG2 0.00 -0.08 -0.15 -0.04 1.46 1.20 1sp8A1 LYS 282 HG3 0.01 -0.00 0.00 -0.04 1.46 1.42 1sp8A1 LYS 282 HD2 0.01 -0.00 -0.00 -0.04 1.69 1.65 1sp8A1 LYS 282 HD3 0.01 0.13 -0.03 -0.04 1.68 1.75 1sp8A1 LYS 282 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.87 1sp8A1 LYS 282 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.92 1sp8A1 ARG 283 H 0.01 -0.02 0.15 -0.55 8.46 8.05 1sp8A1 ARG 283 HA 0.04 -0.00 0.35 -0.75 4.34 3.97 1sp8A1 ARG 283 HB2 0.01 -0.02 0.02 -0.04 1.90 1.88 1sp8A1 ARG 283 HB3 0.06 0.10 0.03 -0.04 1.80 1.94 1sp8A1 ARG 283 HG2 0.00 -0.11 0.15 -0.04 1.67 1.68 1sp8A1 ARG 283 HG3 -0.01 0.01 0.06 -0.04 1.67 1.69 1sp8A1 ARG 283 HD2 0.03 0.00 0.05 -0.04 3.22 3.26 1sp8A1 ARG 283 HD3 0.06 0.05 0.05 -0.04 3.22 3.34 1sp8A1 ARG 284 H 0.05 0.08 0.17 -0.55 8.46 8.22 1sp8A1 ARG 284 HA 0.07 0.14 0.73 -0.75 4.34 4.52 1sp8A1 ARG 284 HB2 0.05 0.02 0.12 -0.04 1.90 2.05 1sp8A1 ARG 284 HB3 0.07 -0.01 0.08 -0.04 1.80 1.90 1sp8A1 ARG 284 HG2 0.08 -0.00 -0.07 -0.04 1.67 1.63 1sp8A1 ARG 284 HG3 0.06 0.00 0.07 -0.04 1.67 1.76 1sp8A1 ARG 284 HD2 0.04 0.00 0.00 -0.04 3.22 3.23 1sp8A1 ARG 284 HD3 0.06 0.01 -0.04 -0.04 3.22 3.22 1sp8A1 SER 285 H 0.11 0.15 0.17 -0.55 8.46 8.34 1sp8A1 SER 285 HA 0.12 0.12 0.43 -0.75 4.49 4.40 1sp8A1 SER 285 HB2 0.09 0.26 0.18 -0.04 3.95 4.44 1sp8A1 SER 285 HB3 0.12 -0.09 0.17 -0.04 3.93 4.10 1sp8A1 GLN 286 H 0.12 0.23 0.21 -0.55 8.47 8.48 1sp8A1 GLN 286 HA 0.08 0.14 0.44 -0.75 4.36 4.25 1sp8A1 GLN 286 HB2 0.04 0.04 0.12 -0.04 2.15 2.32 1sp8A1 GLN 286 HB3 0.02 -0.03 0.03 -0.04 2.02 2.01 1sp8A1 GLN 286 HG2 0.05 0.01 -0.10 -0.04 2.40 2.32 1sp8A1 GLN 286 HG3 -0.00 0.05 0.05 -0.04 2.39 2.44 1sp8A1 GLN 286 HE21 -0.26 0.00 -0.10 -0.04 6.97 6.57 1sp8A1 GLN 286 HE22 0.04 0.01 -0.13 -0.04 7.69 7.58 1sp8A1 ILE 287 H 0.07 0.07 -0.32 -0.55 8.25 7.52 1sp8A1 ILE 287 HA 0.05 0.15 0.38 -0.75 4.18 4.01 1sp8A1 ILE 287 HB 0.03 -0.03 -0.04 -0.04 1.89 1.80 1sp8A1 ILE 287 HG12 0.02 -0.03 -0.07 -0.04 1.49 1.37 1sp8A1 ILE 287 HG13 -0.02 0.06 -0.18 -0.04 1.21 1.03 1sp8A1 ILE 287 HG23 -0.03 -0.01 -0.31 -0.04 0.93 0.54 1sp8A1 ILE 287 HD13 -0.04 0.01 -0.18 -0.04 0.88 0.63 1sp8A1 GLN 288 H 0.11 0.13 -0.28 -0.55 8.47 7.88 1sp8A1 GLN 288 HA 0.13 0.08 0.42 -0.75 4.36 4.23 1sp8A1 GLN 288 HB2 0.16 -0.07 0.07 -0.04 2.15 2.28 1sp8A1 GLN 288 HB3 0.12 0.13 0.03 -0.04 2.02 2.26 1sp8A1 GLN 288 HG2 0.09 -0.01 -0.02 -0.04 2.40 2.42 1sp8A1 GLN 288 HG3 0.08 0.02 -0.13 -0.04 2.39 2.33 1sp8A1 GLN 288 HE21 0.08 0.02 -0.04 -0.04 6.97 6.99 1sp8A1 GLN 288 HE22 0.06 0.01 -0.03 -0.04 7.69 7.69 1sp8A1 THR 289 H 0.13 0.45 -0.20 -0.55 8.28 8.10 1sp8A1 THR 289 HA 0.16 -0.00 0.38 -0.75 4.39 4.18 1sp8A1 THR 289 HB 0.12 0.08 0.15 -0.04 4.32 4.62 1sp8A1 THR 289 HG23 0.11 0.03 -0.08 -0.04 1.22 1.24 1sp8A1 PHE 290 H 0.26 0.31 -0.36 -0.55 8.34 8.00 1sp8A1 PHE 290 HA 0.10 0.17 0.38 -0.75 4.62 4.52 1sp8A1 PHE 290 HB2 0.05 0.07 0.10 -0.04 3.15 3.32 1sp8A1 PHE 290 HB3 0.02 0.03 0.12 -0.04 3.06 3.19 1sp8A1 PHE 290 HD2 -0.01 0.08 -0.20 -0.04 7.28 7.12 1sp8A1 PHE 290 HE2 -0.27 0.06 -0.29 -0.04 7.38 6.84 1sp8A1 PHE 290 HZ -0.67 -0.04 -0.44 -0.04 7.32 6.14 1sp8A1 LEU 291 H 0.31 0.45 -0.12 -0.55 8.37 8.46 1sp8A1 LEU 291 HA 0.25 0.10 0.24 -0.75 4.35 4.20 1sp8A1 LEU 291 HB2 0.13 0.03 0.09 -0.04 1.64 1.85 1sp8A1 LEU 291 HB3 0.12 -0.07 -0.06 -0.04 1.64 1.58 1sp8A1 LEU 291 HG 0.18 0.20 -0.03 -0.04 1.64 1.94 1sp8A1 LEU 291 HD13 0.08 -0.03 -0.22 -0.04 0.93 0.72 1sp8A1 LEU 291 HD23 0.17 -0.00 -0.34 -0.04 0.89 0.67 1sp8A1 ASP 292 H 0.10 0.70 -0.33 -0.55 8.40 8.32 1sp8A1 ASP 292 HA -0.01 -0.03 0.43 -0.75 4.63 4.26 1sp8A1 ASP 292 HB2 0.03 0.09 0.20 -0.04 2.71 2.98 1sp8A1 ASP 292 HB3 -0.14 -0.05 -0.01 -0.04 2.70 2.46 1sp8A1 HIS 293 H 0.12 0.61 0.10 -0.55 8.41 8.69 1sp8A1 HIS 293 HA -0.03 0.00 0.44 -0.75 4.63 4.29 1sp8A1 HIS 293 HB2 -0.05 0.18 0.08 -0.04 3.26 3.43 1sp8A1 HIS 293 HB3 -0.04 -0.08 -0.02 -0.04 3.20 3.01 1sp8A1 HIS 293 HD2 -0.01 -0.02 0.04 -0.04 6.97 6.94 1sp8A1 HIS 293 HE1 0.01 -0.07 0.03 -0.04 7.75 7.67 1sp8A1 HIS 294 H -0.07 0.64 -0.21 -0.55 8.41 8.22 1sp8A1 HIS 294 HA -0.16 0.10 0.57 -0.75 4.63 4.39 1sp8A1 HIS 294 HB2 -1.17 -0.10 -0.05 -0.04 3.26 1.90 1sp8A1 HIS 294 HB3 -0.50 0.03 -0.09 -0.04 3.20 2.60 1sp8A1 HIS 294 HD2 -0.19 0.04 -0.01 -0.04 6.97 6.76 1sp8A1 HIS 294 HE1 -0.40 0.02 -0.03 -0.04 7.75 7.30 1sp8A1 GLY 295 H -0.00 0.37 -0.18 -0.55 8.43 8.07 1sp8A1 GLY 295 HA2 -0.02 -0.01 0.33 -0.51 4.01 3.79 1sp8A1 GLY 295 HA3 -0.08 0.14 0.62 -0.51 4.01 4.18 1sp8A1 GLY 296 H 0.15 0.27 0.10 -0.55 8.43 8.40 1sp8A1 GLY 296 HA2 0.10 -0.09 0.30 -0.51 4.01 3.81 1sp8A1 GLY 296 HA3 0.13 0.15 0.76 -0.51 4.01 4.55 1sp8A1 PRO 297 HA 0.09 0.27 0.57 -0.51 4.44 4.86 1sp8A1 PRO 297 HB2 0.14 -0.10 -0.12 -0.04 2.28 2.16 1sp8A1 PRO 297 HB3 -0.01 0.06 0.20 -0.04 2.02 2.23 1sp8A1 PRO 297 HG2 0.07 -0.06 0.18 -0.04 2.03 2.18 1sp8A1 PRO 297 HG3 0.05 0.00 0.19 -0.04 2.03 2.24 1sp8A1 PRO 297 HD2 0.11 0.04 0.25 -0.04 3.68 4.04 1sp8A1 PRO 297 HD3 0.09 0.11 0.26 -0.04 3.65 4.06 1sp8A1 GLY 298 H -0.13 0.33 0.30 -0.55 8.43 8.38 1sp8A1 GLY 298 HA2 0.19 0.01 0.29 -0.51 4.01 3.98 1sp8A1 GLY 298 HA3 -0.06 0.22 0.37 -0.51 4.01 4.03 1sp8A1 VAL 299 H 0.07 0.20 0.11 -0.55 8.24 8.07 1sp8A1 VAL 299 HA -0.13 0.09 0.62 -0.75 4.13 3.96 1sp8A1 VAL 299 HB 0.02 -0.06 0.12 -0.04 2.12 2.16 1sp8A1 VAL 299 HG13 -0.09 0.01 -0.29 -0.04 0.97 0.56 1sp8A1 VAL 299 HG23 0.05 0.00 -0.12 -0.04 0.95 0.84 1sp8A1 GLN 300 H -0.42 0.59 0.43 -0.55 8.47 8.52 1sp8A1 GLN 300 HA -0.59 0.15 0.51 -0.75 4.36 3.67 1sp8A1 GLN 300 HB2 -0.82 -0.04 -0.04 -0.04 2.15 1.20 1sp8A1 GLN 300 HB3 -0.42 -0.07 -0.01 -0.04 2.02 1.48 1sp8A1 GLN 300 HG2 -0.54 0.05 -0.30 -0.04 2.40 1.57 1sp8A1 GLN 300 HG3 -0.28 0.05 -0.07 -0.04 2.39 2.05 1sp8A1 GLN 300 HE21 0.03 -0.08 -0.18 -0.04 6.97 6.70 1sp8A1 GLN 300 HE22 0.05 0.07 -0.15 -0.04 7.69 7.62 1sp8A1 HIS 301 H -0.39 0.23 0.22 -0.55 8.41 7.92 1sp8A1 HIS 301 HA -0.38 0.34 0.67 -0.75 4.63 4.50 1sp8A1 HIS 301 HB2 -0.55 0.10 -0.10 -0.04 3.26 2.67 1sp8A1 HIS 301 HB3 -1.67 0.06 -0.32 -0.04 3.20 1.23 1sp8A1 HIS 301 HD2 0.04 -0.01 -0.50 -0.04 6.97 6.45 1sp8A1 HIS 301 HE1 0.07 -0.02 -0.18 -0.04 7.75 7.58 1sp8A1 MET 302 H 0.04 0.42 0.31 -0.55 8.47 8.70 1sp8A1 MET 302 HA -0.10 0.20 1.10 -0.75 4.52 4.96 1sp8A1 MET 302 HB2 0.17 -0.00 0.10 -0.04 2.15 2.37 1sp8A1 MET 302 HB3 0.16 0.02 -0.01 -0.04 2.03 2.16 1sp8A1 MET 302 HG2 -0.10 0.01 -0.03 -0.04 2.63 2.47 1sp8A1 MET 302 HG3 -0.00 -0.03 -0.31 -0.04 2.56 2.18 1sp8A1 MET 302 HE3 0.29 0.01 -0.13 -0.04 2.10 2.22 1sp8A1 ALA 303 H -0.24 0.72 0.37 -0.55 8.40 8.71 1sp8A1 ALA 303 HA 0.01 0.26 1.01 -0.75 4.34 4.86 1sp8A1 ALA 303 HB3 -0.50 -0.05 0.05 -0.04 1.41 0.88 1sp8A1 LEU 304 H 0.02 0.94 0.50 -0.55 8.37 9.28 1sp8A1 LEU 304 HA -0.06 0.12 0.94 -0.75 4.35 4.60 1sp8A1 LEU 304 HB2 0.04 0.05 0.18 -0.04 1.64 1.87 1sp8A1 LEU 304 HB3 -0.01 -0.00 0.01 -0.04 1.64 1.60 1sp8A1 LEU 304 HG 0.04 -0.00 -0.12 -0.04 1.64 1.52 1sp8A1 LEU 304 HD13 0.17 0.01 -0.38 -0.04 0.93 0.68 1sp8A1 LEU 304 HD23 0.14 0.01 -0.08 -0.04 0.89 0.93 1sp8A1 ALA 305 H -0.04 0.64 0.35 -0.55 8.40 8.80 1sp8A1 ALA 305 HA -0.00 0.30 1.09 -0.75 4.34 4.97 1sp8A1 ALA 305 HB3 0.01 -0.00 -0.03 -0.04 1.41 1.35 1sp8A1 SER 306 H 0.00 0.65 0.47 -0.55 8.46 9.04 1sp8A1 SER 306 HA 0.01 0.27 1.04 -0.75 4.49 5.05 1sp8A1 SER 306 HB2 0.02 0.08 -0.19 -0.04 3.95 3.82 1sp8A1 SER 306 HB3 0.01 0.01 -0.01 -0.04 3.93 3.89 1sp8A1 ASP 307 H 0.01 0.30 0.20 -0.55 8.40 8.36 1sp8A1 ASP 307 HA 0.01 0.14 0.67 -0.75 4.63 4.69 1sp8A1 ASP 307 HB2 0.01 0.02 0.13 -0.04 2.71 2.83 1sp8A1 ASP 307 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 1sp8A1 ASP 308 H 0.01 0.13 -0.20 -0.55 8.40 7.79 1sp8A1 ASP 308 HA -0.00 0.18 0.74 -0.75 4.63 4.80 1sp8A1 ASP 308 HB2 0.00 0.09 -0.12 -0.04 2.71 2.64 1sp8A1 ASP 308 HB3 0.00 0.04 0.16 -0.04 2.70 2.87 1sp8A1 VAL 309 H -0.01 0.31 -0.15 -0.55 8.24 7.84 1sp8A1 VAL 309 HA -0.00 0.10 0.25 -0.75 4.13 3.72 1sp8A1 VAL 309 HB -0.01 0.11 -0.17 -0.04 2.12 2.01 1sp8A1 VAL 309 HG13 -0.02 0.00 -0.26 -0.04 0.97 0.65 1sp8A1 VAL 309 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.70 1sp8A1 LEU 310 H -0.02 0.08 -0.30 -0.55 8.37 7.58 1sp8A1 LEU 310 HA -0.05 0.16 0.43 -0.75 4.35 4.13 1sp8A1 LEU 310 HB2 -0.03 -0.03 0.00 -0.04 1.64 1.54 1sp8A1 LEU 310 HB3 -0.04 0.06 -0.05 -0.04 1.64 1.57 1sp8A1 LEU 310 HG -0.02 -0.07 -0.05 -0.04 1.64 1.46 1sp8A1 LEU 310 HD13 -0.02 0.01 -0.05 -0.04 0.93 0.83 1sp8A1 LEU 310 HD23 -0.03 0.03 -0.17 -0.04 0.89 0.67 1sp8A1 ARG 311 H -0.02 0.10 -0.20 -0.55 8.46 7.79 1sp8A1 ARG 311 HA -0.04 0.05 0.37 -0.75 4.34 3.97 1sp8A1 ARG 311 HB2 -0.02 -0.10 0.10 -0.04 1.90 1.84 1sp8A1 ARG 311 HB3 -0.01 0.16 0.10 -0.04 1.80 2.01 1sp8A1 ARG 311 HG2 -0.03 -0.01 0.05 -0.04 1.67 1.63 1sp8A1 ARG 311 HG3 -0.01 -0.03 0.00 -0.04 1.67 1.58 1sp8A1 ARG 311 HD2 -0.01 0.07 -0.28 -0.04 3.22 2.95 1sp8A1 ARG 311 HD3 -0.01 -0.00 -0.06 -0.04 3.22 3.11 1sp8A1 THR 312 H -0.01 0.28 -0.18 -0.55 8.28 7.81 1sp8A1 THR 312 HA 0.03 0.21 0.48 -0.75 4.39 4.35 1sp8A1 THR 312 HB 0.01 -0.06 0.06 -0.04 4.32 4.30 1sp8A1 THR 312 HG23 0.09 -0.00 -0.21 -0.04 1.22 1.06 1sp8A1 LEU 313 H -0.05 0.60 -0.12 -0.55 8.37 8.25 1sp8A1 LEU 313 HA -0.11 0.03 0.38 -0.75 4.35 3.90 1sp8A1 LEU 313 HB2 -0.13 0.04 0.11 -0.04 1.64 1.61 1sp8A1 LEU 313 HB3 -0.27 0.02 -0.02 -0.04 1.64 1.33 1sp8A1 LEU 313 HG -0.08 0.05 0.01 -0.04 1.64 1.59 1sp8A1 LEU 313 HD13 -0.14 -0.01 -0.16 -0.04 0.93 0.58 1sp8A1 LEU 313 HD23 -0.28 0.00 -0.07 -0.04 0.89 0.50 1sp8A1 ARG 314 H -0.10 0.39 -0.32 -0.55 8.46 7.88 1sp8A1 ARG 314 HA -0.12 0.04 0.43 -0.75 4.34 3.94 1sp8A1 ARG 314 HB2 -0.09 0.12 0.14 -0.04 1.90 2.03 1sp8A1 ARG 314 HB3 -0.10 -0.03 -0.04 -0.04 1.80 1.60 1sp8A1 ARG 314 HG2 -0.08 -0.01 0.01 -0.04 1.67 1.55 1sp8A1 ARG 314 HG3 -0.08 0.07 0.02 -0.04 1.67 1.64 1sp8A1 ARG 314 HD2 -0.06 -0.01 -0.02 -0.04 3.22 3.09 1sp8A1 ARG 314 HD3 -0.06 -0.05 -0.03 -0.04 3.22 3.04 1sp8A1 GLU 315 H -0.16 0.39 -0.13 -0.55 8.60 8.15 1sp8A1 GLU 315 HA -0.31 -0.01 0.37 -0.75 4.29 3.59 1sp8A1 GLU 315 HB2 -0.41 0.18 0.18 -0.04 2.09 1.99 1sp8A1 GLU 315 HB3 -1.32 -0.01 -0.03 -0.04 1.99 0.60 1sp8A1 GLU 315 HG2 -0.18 0.13 0.12 -0.04 2.34 2.37 1sp8A1 GLU 315 HG3 -0.28 -0.03 0.06 -0.04 2.34 2.05 1sp8A1 MET 316 H -0.10 0.46 -0.12 -0.55 8.47 8.17 1sp8A1 MET 316 HA 0.03 0.13 0.43 -0.75 4.52 4.36 1sp8A1 MET 316 HB2 0.09 -0.04 0.14 -0.04 2.15 2.30 1sp8A1 MET 316 HB3 0.38 -0.03 0.00 -0.04 2.03 2.35 1sp8A1 MET 316 HG2 0.30 0.32 0.11 -0.04 2.63 3.33 1sp8A1 MET 316 HG3 0.25 0.03 0.00 -0.04 2.56 2.80 1sp8A1 MET 316 HE3 0.30 0.02 -0.06 -0.04 2.10 2.31 1sp8A1 GLN 317 H -0.09 0.76 -0.05 -0.55 8.47 8.54 1sp8A1 GLN 317 HA 0.12 0.06 0.46 -0.75 4.36 4.24 1sp8A1 GLN 317 HB2 -0.11 0.05 0.10 -0.04 2.15 2.15 1sp8A1 GLN 317 HB3 -0.05 -0.07 0.12 -0.04 2.02 1.98 1sp8A1 GLN 317 HG2 -0.41 -0.05 0.01 -0.04 2.40 1.91 1sp8A1 GLN 317 HG3 -0.40 0.22 0.12 -0.04 2.39 2.29 1sp8A1 GLN 317 HE21 -0.34 0.51 0.13 -0.04 6.97 7.23 1sp8A1 GLN 317 HE22 -1.19 -0.11 -0.02 -0.04 7.69 6.33 1sp8A1 ALA 318 H -0.10 0.44 -0.48 -0.55 8.40 7.71 1sp8A1 ALA 318 HA -0.04 0.01 0.50 -0.75 4.34 4.06 1sp8A1 ALA 318 HB3 -0.11 0.03 0.10 -0.04 1.41 1.38 1sp8A1 ARG 319 H -0.06 0.47 -0.41 -0.55 8.46 7.90 1sp8A1 ARG 319 HA 0.03 0.14 0.90 -0.75 4.34 4.66 1sp8A1 ARG 319 HB2 -0.27 0.20 0.09 -0.04 1.90 1.89 1sp8A1 ARG 319 HB3 -0.44 -0.10 0.03 -0.04 1.80 1.25 1sp8A1 ARG 319 HG2 -0.26 -0.07 -0.10 -0.04 1.67 1.20 1sp8A1 ARG 319 HG3 -0.27 0.04 -0.18 -0.04 1.67 1.22 1sp8A1 ARG 319 HD2 -0.41 0.12 -0.01 -0.04 3.22 2.87 1sp8A1 ARG 319 HD3 -1.50 -0.00 -0.00 -0.04 3.22 1.67 1sp8A1 SER 320 H 0.05 0.28 -0.21 -0.55 8.46 8.04 1sp8A1 SER 320 HA 0.07 0.04 0.02 -0.75 4.49 3.87 1sp8A1 SER 320 HB2 0.08 -0.04 0.06 -0.04 3.95 4.02 1sp8A1 SER 320 HB3 0.10 -0.06 -0.12 -0.04 3.93 3.82 1sp8A1 ALA 321 H 0.05 0.18 -0.26 -0.55 8.40 7.82 1sp8A1 ALA 321 HA 0.04 0.05 0.30 -0.75 4.34 3.97 1sp8A1 ALA 321 HB3 0.03 0.01 0.03 -0.04 1.41 1.43 1sp8A1 MET 322 H 0.10 0.29 -0.56 -0.55 8.47 7.75 1sp8A1 MET 322 HA 0.01 0.24 1.10 -0.75 4.52 5.12 1sp8A1 MET 322 HB2 0.17 0.05 0.09 -0.04 2.15 2.41 1sp8A1 MET 322 HB3 -0.01 -0.04 0.21 -0.04 2.03 2.15 1sp8A1 MET 322 HG2 0.05 -0.05 -0.23 -0.04 2.63 2.35 1sp8A1 MET 322 HG3 0.05 -0.03 -0.02 -0.04 2.56 2.52 1sp8A1 MET 322 HE3 -0.03 -0.02 0.01 -0.04 2.10 2.03 1sp8A1 GLY 323 H 0.03 0.40 -0.17 -0.55 8.43 8.14 1sp8A1 GLY 323 HA2 -0.05 -0.04 0.33 -0.51 4.01 3.74 1sp8A1 GLY 323 HA3 -0.10 0.09 0.85 -0.51 4.01 4.34 1sp8A1 GLY 324 H 0.16 0.39 -0.12 -0.55 8.43 8.31 1sp8A1 GLY 324 HA2 -0.16 0.07 0.51 -0.51 4.01 3.92 1sp8A1 GLY 324 HA3 -0.01 0.02 0.10 -0.51 4.01 3.61 1sp8A1 PHE 325 H -0.10 0.14 0.09 -0.55 8.34 7.91 1sp8A1 PHE 325 HA -0.10 0.19 0.66 -0.75 4.62 4.61 1sp8A1 PHE 325 HB2 -0.24 -0.00 0.03 -0.04 3.15 2.89 1sp8A1 PHE 325 HB3 -0.36 0.07 0.00 -0.04 3.06 2.73 1sp8A1 PHE 325 HD2 -0.18 0.10 -0.09 -0.04 7.28 7.07 1sp8A1 PHE 325 HE2 -0.44 0.04 -0.04 -0.04 7.38 6.90 1sp8A1 PHE 325 HZ -2.19 -0.07 -0.09 -0.04 7.32 4.93 1sp8A1 GLU 326 H 0.05 0.18 0.17 -0.55 8.60 8.45 1sp8A1 GLU 326 HA 0.14 0.15 0.85 -0.75 4.29 4.68 1sp8A1 GLU 326 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 1sp8A1 GLU 326 HB3 0.08 0.07 0.05 -0.04 1.99 2.14 1sp8A1 GLU 326 HG2 0.08 -0.01 -0.06 -0.04 2.34 2.30 1sp8A1 GLU 326 HG3 0.06 0.07 -0.10 -0.04 2.34 2.33 1sp8A1 PHE 327 H 0.29 0.19 0.14 -0.55 8.34 8.41 1sp8A1 PHE 327 HA 0.04 0.09 1.00 -0.75 4.62 4.99 1sp8A1 PHE 327 HB2 0.02 0.03 -0.01 -0.04 3.15 3.14 1sp8A1 PHE 327 HB3 0.02 0.10 0.04 -0.04 3.06 3.17 1sp8A1 PHE 327 HD2 0.02 -0.01 -0.23 -0.04 7.28 7.02 1sp8A1 PHE 327 HE2 0.03 -0.00 -0.22 -0.04 7.38 7.14 1sp8A1 PHE 327 HZ 0.05 -0.02 -0.13 -0.04 7.32 7.18 1sp8A1 MET 328 H 0.19 0.54 0.24 -0.55 8.47 8.90 1sp8A1 MET 328 HA 0.08 -0.03 0.41 -0.75 4.52 4.22 1sp8A1 MET 328 HB2 0.10 0.13 0.15 -0.04 2.15 2.50 1sp8A1 MET 328 HB3 0.10 -0.00 0.12 -0.04 2.03 2.21 1sp8A1 MET 328 HG2 0.03 0.09 -0.04 -0.04 2.63 2.67 1sp8A1 MET 328 HG3 -0.01 -0.03 -0.03 -0.04 2.56 2.46 1sp8A1 MET 328 HE3 -0.01 0.02 -0.05 -0.04 2.10 2.02 1sp8A1 ALA 329 H 0.08 0.04 0.16 -0.55 8.40 8.13 1sp8A1 ALA 329 HA 0.06 0.07 0.35 -0.75 4.34 4.06 1sp8A1 ALA 329 HB3 0.04 -0.01 0.09 -0.04 1.41 1.48 1sp8A1 PRO 330 HA 0.04 0.14 0.51 -0.51 4.44 4.63 1sp8A1 PRO 330 HB2 0.03 -0.09 0.03 -0.04 2.28 2.21 1sp8A1 PRO 330 HB3 0.03 0.12 0.13 -0.04 2.02 2.25 1sp8A1 PRO 330 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 1sp8A1 PRO 330 HG3 -0.00 0.12 -0.13 -0.04 2.03 1.98 1sp8A1 PRO 330 HD2 0.02 -0.01 0.17 -0.04 3.68 3.82 1sp8A1 PRO 330 HD3 0.03 0.11 0.17 -0.04 3.65 3.92 1sp8A1 PRO 331 HA -0.02 0.05 0.52 -0.51 4.44 4.48 1sp8A1 PRO 331 HB2 -0.14 -0.05 -0.00 -0.04 2.28 2.05 1sp8A1 PRO 331 HB3 -0.34 -0.09 0.12 -0.04 2.02 1.68 1sp8A1 PRO 331 HG2 -0.68 -0.02 -0.02 -0.04 2.03 1.26 1sp8A1 PRO 331 HG3 -0.29 0.07 0.03 -0.04 2.03 1.80 1sp8A1 PRO 331 HD2 0.23 0.05 0.12 -0.04 3.68 4.03 1sp8A1 PRO 331 HD3 0.00 0.33 0.20 -0.04 3.65 4.14 1sp8A1 THR 332 H 0.06 0.05 0.17 -0.55 8.28 8.01 1sp8A1 THR 332 HA 0.09 0.22 0.48 -0.75 4.39 4.43 1sp8A1 THR 332 HB 0.06 -0.08 0.14 -0.04 4.32 4.40 1sp8A1 THR 332 HG23 0.04 0.05 0.07 -0.04 1.22 1.34 1sp8A1 SER 333 H 0.10 0.21 0.15 -0.55 8.46 8.37 1sp8A1 SER 333 HA 0.27 0.12 0.28 -0.75 4.49 4.41 1sp8A1 SER 333 HB2 0.08 0.01 0.05 -0.04 3.95 4.04 1sp8A1 SER 333 HB3 0.06 0.10 0.13 -0.04 3.93 4.18 1sp8A1 ASP 334 H 0.09 0.12 -0.30 -0.55 8.40 7.76 1sp8A1 ASP 334 HA 0.04 0.07 0.41 -0.75 4.63 4.39 1sp8A1 ASP 334 HB2 0.02 0.03 0.05 -0.04 2.71 2.78 1sp8A1 ASP 334 HB3 0.04 0.02 0.07 -0.04 2.70 2.79 1sp8A1 TYR 335 H 0.16 0.46 -0.20 -0.55 8.29 8.15 1sp8A1 TYR 335 HA -0.11 0.04 0.47 -0.75 4.56 4.21 1sp8A1 TYR 335 HB2 -0.11 -0.04 0.10 -0.04 3.06 2.97 1sp8A1 TYR 335 HB3 -0.19 0.26 0.05 -0.04 2.98 3.05 1sp8A1 TYR 335 HD2 -0.96 0.02 -0.09 -0.04 7.15 6.08 1sp8A1 TYR 335 HE2 -0.35 0.07 0.03 -0.04 6.85 6.56 1sp8A1 TYR 336 H 0.17 0.28 -0.27 -0.55 8.29 7.92 1sp8A1 TYR 336 HA -0.15 0.01 0.46 -0.75 4.56 4.13 1sp8A1 TYR 336 HB2 0.03 0.08 0.06 -0.04 3.06 3.20 1sp8A1 TYR 336 HB3 0.00 -0.04 -0.01 -0.04 2.98 2.89 1sp8A1 TYR 336 HD2 0.09 -0.04 -0.12 -0.04 7.15 7.04 1sp8A1 TYR 336 HE2 0.11 0.16 -0.12 -0.04 6.85 6.97 1sp8A1 ASP 337 H 0.03 0.38 -0.28 -0.55 8.40 7.98 1sp8A1 ASP 337 HA 0.01 0.01 0.46 -0.75 4.63 4.36 1sp8A1 ASP 337 HB2 0.02 -0.03 0.10 -0.04 2.71 2.76 1sp8A1 ASP 337 HB3 -0.00 0.19 0.23 -0.04 2.70 3.08 1sp8A1 GLY 338 H -0.16 0.39 -0.37 -0.55 8.43 7.75 1sp8A1 GLY 338 HA2 -0.11 -0.01 0.40 -0.51 4.01 3.78 1sp8A1 GLY 338 HA3 -0.23 0.11 0.34 -0.51 4.01 3.72 1sp8A1 VAL 339 H -0.38 0.37 -0.02 -0.55 8.24 7.66 1sp8A1 VAL 339 HA -0.18 0.04 0.39 -0.75 4.13 3.63 1sp8A1 VAL 339 HB -0.13 -0.02 0.04 -0.04 2.12 1.96 1sp8A1 VAL 339 HG13 -0.61 0.02 0.05 -0.04 0.97 0.39 1sp8A1 VAL 339 HG23 0.03 0.02 -0.21 -0.04 0.95 0.74 1sp8A1 ARG 340 H -0.07 0.42 -0.53 -0.55 8.46 7.73 1sp8A1 ARG 340 HA -0.01 0.01 0.42 -0.75 4.34 4.00 1sp8A1 ARG 340 HB2 -0.00 0.11 0.15 -0.04 1.90 2.12 1sp8A1 ARG 340 HB3 -0.02 0.15 0.19 -0.04 1.80 2.08 1sp8A1 ARG 340 HG2 -0.01 -0.01 -0.06 -0.04 1.67 1.55 1sp8A1 ARG 340 HG3 0.00 -0.04 0.03 -0.04 1.67 1.62 1sp8A1 ARG 340 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.19 1sp8A1 ARG 340 HD3 0.00 -0.05 0.00 -0.04 3.22 3.14 1sp8A1 ARG 341 H -0.05 0.48 -0.01 -0.55 8.46 8.33 1sp8A1 ARG 341 HA -0.02 -0.01 0.37 -0.75 4.34 3.93 1sp8A1 ARG 341 HB2 -0.05 0.14 0.19 -0.04 1.90 2.14 1sp8A1 ARG 341 HB3 -0.03 -0.05 0.04 -0.04 1.80 1.72 1sp8A1 ARG 341 HG2 -0.02 -0.06 0.06 -0.04 1.67 1.61 1sp8A1 ARG 341 HG3 -0.03 0.27 0.13 -0.04 1.67 1.99 1sp8A1 ARG 341 HD2 -0.04 -0.01 -0.00 -0.04 3.22 3.13 1sp8A1 ARG 341 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 1sp8A1 ARG 342 H -0.06 0.48 -0.23 -0.55 8.46 8.10 1sp8A1 ARG 342 HA -0.02 0.15 0.79 -0.75 4.34 4.50 1sp8A1 ARG 342 HB2 -0.07 0.01 0.00 -0.04 1.90 1.81 1sp8A1 ARG 342 HB3 -0.03 -0.06 0.07 -0.04 1.80 1.74 1sp8A1 ARG 342 HG2 -0.03 -0.05 -0.00 -0.04 1.67 1.55 1sp8A1 ARG 342 HG3 -0.06 -0.01 -0.02 -0.04 1.67 1.54 1sp8A1 ARG 342 HD2 -0.07 -0.05 -0.01 -0.04 3.22 3.04 1sp8A1 ARG 342 HD3 -0.15 0.05 -0.26 -0.04 3.22 2.82 1sp8A1 ALA 343 H -0.03 0.62 -0.06 -0.55 8.40 8.39 1sp8A1 ALA 343 HA -0.01 0.12 0.81 -0.75 4.34 4.52 1sp8A1 ALA 343 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 1sp8A1 GLY 344 H -0.02 0.57 0.10 -0.55 8.43 8.54 1sp8A1 GLY 344 HA2 -0.00 0.05 0.44 -0.51 4.01 4.00 1sp8A1 GLY 344 HA3 -0.01 0.11 0.40 -0.51 4.01 4.00 1sp8A1 ASP 345 H -0.00 0.03 -0.63 -0.55 8.40 7.24 1sp8A1 ASP 345 HA -0.00 0.15 0.64 -0.75 4.63 4.67 1sp8A1 ASP 345 HB2 -0.00 -0.01 0.03 -0.04 2.71 2.68 1sp8A1 ASP 345 HB3 -0.00 0.00 -0.02 -0.04 2.70 2.64 1sp8A1 VAL 346 H -0.00 0.39 -0.10 -0.55 8.24 7.97 1sp8A1 VAL 346 HA -0.00 0.19 0.94 -0.75 4.13 4.50 1sp8A1 VAL 346 HB 0.00 -0.04 0.03 -0.04 2.12 2.06 1sp8A1 VAL 346 HG13 0.00 -0.02 -0.13 -0.04 0.97 0.78 1sp8A1 VAL 346 HG23 0.00 0.00 0.00 -0.04 0.95 0.91 1sp8A1 LEU 347 H 0.00 0.55 0.14 -0.55 8.37 8.51 1sp8A1 LEU 347 HA 0.00 0.11 0.89 -0.75 4.35 4.61 1sp8A1 LEU 347 HB2 0.01 0.06 -0.05 -0.04 1.64 1.62 1sp8A1 LEU 347 HB3 0.01 -0.06 -0.08 -0.04 1.64 1.48 1sp8A1 LEU 347 HG 0.01 -0.04 -0.22 -0.04 1.64 1.34 1sp8A1 LEU 347 HD13 0.02 0.01 -0.13 -0.04 0.93 0.79 1sp8A1 LEU 347 HD23 0.01 0.01 -0.09 -0.04 0.89 0.78 1sp8A1 THR 348 H 0.00 0.06 0.11 -0.55 8.28 7.90 1sp8A1 THR 348 HA -0.00 0.30 0.59 -0.75 4.39 4.52 1sp8A1 THR 348 HB -0.00 -0.04 0.17 -0.04 4.32 4.41 1sp8A1 THR 348 HG23 -0.00 0.06 0.01 -0.04 1.22 1.25 1sp8A1 GLU 349 H -0.00 0.22 0.17 -0.55 8.60 8.44 1sp8A1 GLU 349 HA 0.00 0.14 0.43 -0.75 4.29 4.11 1sp8A1 GLU 349 HB2 -0.00 -0.03 0.15 -0.04 2.09 2.16 1sp8A1 GLU 349 HB3 -0.01 0.05 0.01 -0.04 1.99 2.00 1sp8A1 GLU 349 HG2 -0.00 0.02 0.09 -0.04 2.34 2.42 1sp8A1 GLU 349 HG3 -0.00 0.04 0.05 -0.04 2.34 2.39 1sp8A1 ALA 350 H -0.01 0.10 -0.08 -0.55 8.40 7.86 1sp8A1 ALA 350 HA -0.02 0.13 0.41 -0.75 4.34 4.11 1sp8A1 ALA 350 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 1sp8A1 GLN 351 H -0.01 0.01 -0.39 -0.55 8.47 7.53 1sp8A1 GLN 351 HA -0.01 0.09 0.44 -0.75 4.36 4.12 1sp8A1 GLN 351 HB2 0.00 -0.04 0.11 -0.04 2.15 2.18 1sp8A1 GLN 351 HB3 0.00 0.07 -0.01 -0.04 2.02 2.03 1sp8A1 GLN 351 HG2 -0.01 0.05 0.01 -0.04 2.40 2.41 1sp8A1 GLN 351 HG3 -0.01 -0.07 -0.03 -0.04 2.39 2.24 1sp8A1 GLN 351 HE21 -0.00 0.08 0.02 -0.04 6.97 7.02 1sp8A1 GLN 351 HE22 -0.01 0.01 0.00 -0.04 7.69 7.66 1sp8A1 ILE 352 H 0.00 0.49 -0.21 -0.55 8.25 7.98 1sp8A1 ILE 352 HA 0.06 0.07 0.41 -0.75 4.18 3.96 1sp8A1 ILE 352 HB 0.02 0.03 0.08 -0.04 1.89 1.99 1sp8A1 ILE 352 HG12 0.05 -0.03 -0.15 -0.04 1.49 1.32 1sp8A1 ILE 352 HG13 0.02 0.14 -0.17 -0.04 1.21 1.16 1sp8A1 ILE 352 HG23 0.13 0.00 -0.15 -0.04 0.93 0.87 1sp8A1 ILE 352 HD13 0.02 -0.00 -0.24 -0.04 0.88 0.61 1sp8A1 LYS 353 H -0.03 0.49 -0.20 -0.55 8.42 8.12 1sp8A1 LYS 353 HA -0.14 0.04 0.38 -0.75 4.32 3.84 1sp8A1 LYS 353 HB2 -0.05 0.01 0.09 -0.04 1.87 1.88 1sp8A1 LYS 353 HB3 -0.05 0.08 0.10 -0.04 1.79 1.89 1sp8A1 LYS 353 HG2 -0.05 -0.02 -0.03 -0.04 1.46 1.32 1sp8A1 LYS 353 HG3 -0.07 0.01 -0.19 -0.04 1.46 1.17 1sp8A1 LYS 353 HD2 -0.07 0.02 -0.01 -0.04 1.69 1.59 1sp8A1 LYS 353 HD3 -0.12 -0.03 0.06 -0.04 1.68 1.56 1sp8A1 LYS 353 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1sp8A1 LYS 353 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1sp8A1 GLU 354 H -0.05 0.37 -0.30 -0.55 8.60 8.08 1sp8A1 GLU 354 HA -0.07 0.06 0.44 -0.75 4.29 3.97 1sp8A1 GLU 354 HB2 -0.04 0.05 0.10 -0.04 2.09 2.16 1sp8A1 GLU 354 HB3 -0.03 0.09 0.12 -0.04 1.99 2.13 1sp8A1 GLU 354 HG2 -0.04 -0.07 -0.06 -0.04 2.34 2.14 1sp8A1 GLU 354 HG3 -0.05 0.00 -0.21 -0.04 2.34 2.04 1sp8A1 CYS 355 H -0.03 0.44 -0.20 -0.55 8.50 8.15 1sp8A1 CYS 355 HA -0.01 -0.04 0.36 -0.75 4.58 4.13 1sp8A1 CYS 355 HB2 0.09 0.21 0.16 -0.04 2.97 3.38 1sp8A1 CYS 355 HB3 0.20 0.17 -0.07 -0.04 2.97 3.23 1sp8A1 GLN 356 H -0.27 0.39 -0.25 -0.55 8.47 7.80 1sp8A1 GLN 356 HA -0.90 0.07 0.39 -0.75 4.36 3.17 1sp8A1 GLN 356 HB2 -1.31 -0.04 0.06 -0.04 2.15 0.81 1sp8A1 GLN 356 HB3 -0.41 0.07 0.13 -0.04 2.02 1.77 1sp8A1 GLN 356 HG2 -0.30 0.06 -0.25 -0.04 2.40 1.87 1sp8A1 GLN 356 HG3 -0.71 0.04 -0.03 -0.04 2.39 1.65 1sp8A1 GLN 356 HE21 -0.01 -0.08 -0.01 -0.04 6.97 6.83 1sp8A1 GLN 356 HE22 -0.03 0.05 -0.05 -0.04 7.69 7.62 1sp8A1 GLU 357 H -0.17 0.43 -0.22 -0.55 8.60 8.10 1sp8A1 GLU 357 HA -0.11 0.02 0.42 -0.75 4.29 3.87 1sp8A1 GLU 357 HB2 -0.09 -0.03 0.13 -0.04 2.09 2.06 1sp8A1 GLU 357 HB3 -0.09 0.06 0.14 -0.04 1.99 2.06 1sp8A1 GLU 357 HG2 -0.07 0.05 -0.16 -0.04 2.34 2.13 1sp8A1 GLU 357 HG3 -0.06 -0.04 0.06 -0.04 2.34 2.25 1sp8A1 LEU 358 H -0.10 0.39 -0.18 -0.55 8.37 7.93 1sp8A1 LEU 358 HA -0.12 0.12 0.57 -0.75 4.35 4.17 1sp8A1 LEU 358 HB2 -0.09 -0.04 0.05 -0.04 1.64 1.52 1sp8A1 LEU 358 HB3 -0.17 -0.04 0.01 -0.04 1.64 1.40 1sp8A1 LEU 358 HG -0.09 0.06 -0.00 -0.04 1.64 1.56 1sp8A1 LEU 358 HD13 -0.09 -0.04 -0.04 -0.04 0.93 0.71 1sp8A1 LEU 358 HD23 -0.13 0.01 -0.14 -0.04 0.89 0.59 1sp8A1 GLY 359 H -0.06 0.27 -0.30 -0.55 8.43 7.80 1sp8A1 GLY 359 HA2 0.07 -0.01 0.32 -0.51 4.01 3.88 1sp8A1 GLY 359 HA3 -0.00 0.17 0.60 -0.51 4.01 4.27 1sp8A1 VAL 360 H 0.02 0.26 -0.00 -0.55 8.24 7.96 1sp8A1 VAL 360 HA -0.01 0.17 0.58 -0.75 4.13 4.12 1sp8A1 VAL 360 HB -0.03 0.00 -0.13 -0.04 2.12 1.92 1sp8A1 VAL 360 HG13 -0.05 0.01 -0.08 -0.04 0.97 0.81 1sp8A1 VAL 360 HG23 0.05 -0.01 -0.24 -0.04 0.95 0.72 1sp8A1 LEU 361 H -0.01 0.71 0.41 -0.55 8.37 8.92 1sp8A1 LEU 361 HA 0.15 0.08 0.67 -0.75 4.35 4.50 1sp8A1 LEU 361 HB2 0.01 -0.07 -0.02 -0.04 1.64 1.52 1sp8A1 LEU 361 HB3 0.04 -0.07 0.06 -0.04 1.64 1.62 1sp8A1 LEU 361 HG -0.07 0.18 0.20 -0.04 1.64 1.92 1sp8A1 LEU 361 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.81 1sp8A1 LEU 361 HD23 -0.25 0.01 -0.09 -0.04 0.89 0.52 1sp8A1 VAL 362 H 0.24 0.17 0.17 -0.55 8.24 8.27 1sp8A1 VAL 362 HA 0.05 0.37 1.16 -0.75 4.13 4.96 1sp8A1 VAL 362 HB -0.00 -0.06 0.05 -0.04 2.12 2.07 1sp8A1 VAL 362 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 1sp8A1 VAL 362 HG23 0.10 0.02 -0.25 -0.04 0.95 0.78 1sp8A1 ASP 363 H 0.03 0.63 0.36 -0.55 8.40 8.88 1sp8A1 ASP 363 HA 0.03 0.13 0.60 -0.75 4.63 4.64 1sp8A1 ASP 363 HB2 0.07 0.03 -0.31 -0.04 2.71 2.46 1sp8A1 ASP 363 HB3 0.05 0.03 -0.06 -0.04 2.70 2.69 1sp8A1 ARG 364 H 0.04 0.20 0.27 -0.55 8.46 8.41 1sp8A1 ARG 364 HA 0.02 0.17 0.89 -0.75 4.34 4.67 1sp8A1 ARG 364 HB2 0.01 0.13 0.26 -0.04 1.90 2.27 1sp8A1 ARG 364 HB3 0.01 -0.04 -0.17 -0.04 1.80 1.55 1sp8A1 ARG 364 HG2 0.02 -0.12 0.02 -0.04 1.67 1.55 1sp8A1 ARG 364 HG3 0.02 0.04 -0.24 -0.04 1.67 1.45 1sp8A1 ARG 364 HD2 0.00 0.14 0.06 -0.04 3.22 3.38 1sp8A1 ARG 364 HD3 0.01 -0.02 0.05 -0.04 3.22 3.21 1sp8A1 ASP 365 H 0.02 0.56 0.27 -0.55 8.40 8.70 1sp8A1 ASP 365 HA 0.04 0.12 0.63 -0.75 4.63 4.66 1sp8A1 ASP 365 HB2 0.04 -0.04 0.20 -0.04 2.71 2.87 1sp8A1 ASP 365 HB3 0.07 0.03 -0.16 -0.04 2.70 2.60 1sp8A1 ASP 366 H 0.02 0.17 0.19 -0.55 8.40 8.23 1sp8A1 ASP 366 HA 0.01 0.14 0.76 -0.75 4.63 4.79 1sp8A1 ASP 366 HB2 0.01 0.02 0.16 -0.04 2.71 2.86 1sp8A1 ASP 366 HB3 0.00 0.03 0.08 -0.04 2.70 2.78 1sp8A1 GLN 367 H 0.00 0.19 0.19 -0.55 8.47 8.31 1sp8A1 GLN 367 HA -0.00 0.04 0.39 -0.75 4.36 4.03 1sp8A1 GLN 367 HB2 -0.00 0.22 -0.21 -0.04 2.15 2.12 1sp8A1 GLN 367 HB3 -0.01 -0.14 0.25 -0.04 2.02 2.08 1sp8A1 GLN 367 HG2 -0.00 0.03 0.02 -0.04 2.40 2.40 1sp8A1 GLN 367 HG3 -0.00 0.00 0.09 -0.04 2.39 2.44 1sp8A1 GLN 367 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.93 1sp8A1 GLN 367 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.65 1sp8A1 GLY 368 H 0.01 0.13 -0.82 -0.55 8.43 7.20 1sp8A1 GLY 368 HA2 -0.00 0.33 0.98 -0.51 4.01 4.81 1sp8A1 GLY 368 HA3 0.00 -0.09 0.14 -0.51 4.01 3.55 1sp8A1 VAL 369 H -0.00 0.77 0.31 -0.55 8.24 8.77 1sp8A1 VAL 369 HA 0.01 0.21 1.12 -0.75 4.13 4.71 1sp8A1 VAL 369 HB -0.00 -0.05 0.16 -0.04 2.12 2.19 1sp8A1 VAL 369 HG13 0.01 0.01 -0.17 -0.04 0.97 0.77 1sp8A1 VAL 369 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 1sp8A1 LEU 370 H 0.01 0.81 0.35 -0.55 8.37 9.00 1sp8A1 LEU 370 HA -0.01 0.29 1.24 -0.75 4.35 5.11 1sp8A1 LEU 370 HB2 -0.03 0.02 -0.25 -0.04 1.64 1.35 1sp8A1 LEU 370 HB3 0.01 -0.10 -0.08 -0.04 1.64 1.43 1sp8A1 LEU 370 HG -0.01 0.02 -0.58 -0.04 1.64 1.03 1sp8A1 LEU 370 HD13 -0.04 0.04 -0.20 -0.04 0.93 0.69 1sp8A1 LEU 370 HD23 0.01 -0.01 -0.52 -0.04 0.89 0.32 1sp8A1 LEU 371 H -0.01 0.60 0.33 -0.55 8.37 8.75 1sp8A1 LEU 371 HA 0.01 0.31 0.99 -0.75 4.35 4.91 1sp8A1 LEU 371 HB2 -0.01 -0.07 0.17 -0.04 1.64 1.69 1sp8A1 LEU 371 HB3 -0.00 0.01 -0.02 -0.04 1.64 1.59 1sp8A1 LEU 371 HG 0.00 -0.01 -0.19 -0.04 1.64 1.41 1sp8A1 LEU 371 HD13 0.00 -0.02 -0.09 -0.04 0.93 0.78 1sp8A1 LEU 371 HD23 0.03 0.03 -0.11 -0.04 0.89 0.80 1sp8A1 GLN 372 H -0.02 0.63 0.27 -0.55 8.47 8.79 1sp8A1 GLN 372 HA -0.10 0.36 1.04 -0.75 4.36 4.90 1sp8A1 GLN 372 HB2 -0.30 0.02 -0.12 -0.04 2.15 1.71 1sp8A1 GLN 372 HB3 -0.07 -0.00 -0.36 -0.04 2.02 1.55 1sp8A1 GLN 372 HG2 -0.02 0.01 -0.30 -0.04 2.40 2.05 1sp8A1 GLN 372 HG3 -0.09 -0.03 -0.12 -0.04 2.39 2.11 1sp8A1 GLN 372 HE21 0.17 0.14 -0.27 -0.04 6.97 6.97 1sp8A1 GLN 372 HE22 0.00 0.03 -0.28 -0.04 7.69 7.40 1sp8A1 ILE 373 H -0.24 0.50 0.33 -0.55 8.25 8.29 1sp8A1 ILE 373 HA -0.21 0.13 0.70 -0.75 4.18 4.04 1sp8A1 ILE 373 HB -0.07 -0.05 -0.21 -0.04 1.89 1.52 1sp8A1 ILE 373 HG12 0.20 0.01 -0.02 -0.04 1.49 1.64 1sp8A1 ILE 373 HG13 0.01 0.13 0.09 -0.04 1.21 1.40 1sp8A1 ILE 373 HG23 0.03 0.01 -0.11 -0.04 0.93 0.82 1sp8A1 ILE 373 HD13 -0.17 -0.00 -0.16 -0.04 0.88 0.50 1sp8A1 PHE 374 H 0.04 0.24 0.19 -0.55 8.34 8.26 1sp8A1 PHE 374 HA 0.07 0.26 1.20 -0.75 4.62 5.40 1sp8A1 PHE 374 HB2 -0.09 -0.05 0.10 -0.04 3.15 3.07 1sp8A1 PHE 374 HB3 -0.19 0.19 0.02 -0.04 3.06 3.04 1sp8A1 PHE 374 HD2 0.02 0.10 -0.05 -0.04 7.28 7.31 1sp8A1 PHE 374 HE2 -0.14 -0.04 -0.16 -0.04 7.38 7.00 1sp8A1 PHE 374 HZ 0.00 -0.00 -0.16 -0.04 7.32 7.12 1sp8A1 THR 375 H 0.13 0.45 0.29 -0.55 8.28 8.59 1sp8A1 THR 375 HA -0.32 0.06 0.79 -0.75 4.39 4.16 1sp8A1 THR 375 HB -0.45 0.21 0.19 -0.04 4.32 4.23 1sp8A1 THR 375 HG23 -0.68 -0.02 -0.10 -0.04 1.22 0.38 1sp8A1 LYS 376 H -0.14 0.57 0.17 -0.55 8.42 8.47 1sp8A1 LYS 376 HA -0.13 0.06 0.50 -0.75 4.32 4.00 1sp8A1 LYS 376 HB2 -0.01 -0.00 0.00 -0.04 1.87 1.82 1sp8A1 LYS 376 HB3 -0.03 0.04 0.08 -0.04 1.79 1.84 1sp8A1 LYS 376 HG2 -0.02 -0.03 -0.18 -0.04 1.46 1.20 1sp8A1 LYS 376 HG3 0.01 -0.05 -0.47 -0.04 1.46 0.91 1sp8A1 LYS 376 HD2 0.07 -0.05 -0.09 -0.04 1.69 1.58 1sp8A1 LYS 376 HD3 0.07 0.01 -0.05 -0.04 1.68 1.68 1sp8A1 LYS 376 HE2 0.20 -0.04 -0.06 -0.04 2.99 3.05 1sp8A1 LYS 376 HE3 0.12 0.20 -0.07 -0.04 2.99 3.20 1sp8A1 PRO 377 HA 0.13 0.27 0.50 -0.51 4.44 4.83 1sp8A1 PRO 377 HB2 0.03 0.11 -0.01 -0.04 2.28 2.38 1sp8A1 PRO 377 HB3 0.07 0.10 0.11 -0.04 2.02 2.26 1sp8A1 PRO 377 HG2 -0.06 -0.00 0.00 -0.04 2.03 1.93 1sp8A1 PRO 377 HG3 -0.00 0.04 -0.03 -0.04 2.03 2.00 1sp8A1 PRO 377 HD2 -0.06 0.08 0.14 -0.04 3.68 3.79 1sp8A1 PRO 377 HD3 -0.14 0.08 0.13 -0.04 3.65 3.69 1sp8A1 VAL 378 H 0.12 0.38 0.25 -0.55 8.24 8.44 1sp8A1 VAL 378 HA 0.13 0.16 0.63 -0.75 4.13 4.29 1sp8A1 VAL 378 HB 0.07 -0.05 0.06 -0.04 2.12 2.16 1sp8A1 VAL 378 HG13 -0.49 -0.00 -0.05 -0.04 0.97 0.39 1sp8A1 VAL 378 HG23 0.32 0.01 -0.17 -0.04 0.95 1.07 1sp8A1 GLY 379 H 0.14 0.17 -0.14 -0.55 8.43 8.06 1sp8A1 GLY 379 HA2 0.17 0.19 0.83 -0.51 4.01 4.69 1sp8A1 GLY 379 HA3 0.17 -0.06 0.36 -0.51 4.01 3.97 1sp8A1 ASP 380 H 0.10 0.04 0.16 -0.55 8.40 8.15 1sp8A1 ASP 380 HA 0.05 0.13 0.38 -0.75 4.63 4.44 1sp8A1 ASP 380 HB2 0.06 -0.03 0.12 -0.04 2.71 2.82 1sp8A1 ASP 380 HB3 0.04 0.03 0.03 -0.04 2.70 2.76 1sp8A1 ARG 381 H 0.07 -0.01 -0.06 -0.55 8.46 7.90 1sp8A1 ARG 381 HA -0.01 0.20 0.71 -0.75 4.34 4.49 1sp8A1 ARG 381 HB2 0.05 -0.04 0.01 -0.04 1.90 1.88 1sp8A1 ARG 381 HB3 0.03 0.09 -0.09 -0.04 1.80 1.79 1sp8A1 ARG 381 HG2 0.06 0.01 -0.04 -0.04 1.67 1.66 1sp8A1 ARG 381 HG3 0.05 -0.21 -0.01 -0.04 1.67 1.46 1sp8A1 ARG 381 HD2 0.04 0.09 -0.06 -0.04 3.22 3.25 1sp8A1 ARG 381 HD3 0.04 0.31 -0.03 -0.04 3.22 3.50 1sp8A1 PRO 382 HA -0.04 0.10 0.45 -0.51 4.44 4.44 1sp8A1 PRO 382 HB2 -0.16 -0.01 0.16 -0.04 2.28 2.23 1sp8A1 PRO 382 HB3 -0.19 0.03 0.11 -0.04 2.02 1.93 1sp8A1 PRO 382 HG2 -0.61 0.04 0.08 -0.04 2.03 1.50 1sp8A1 PRO 382 HG3 -0.78 -0.00 0.10 -0.04 2.03 1.30 1sp8A1 PRO 382 HD2 -0.21 0.08 0.18 -0.04 3.68 3.69 1sp8A1 PRO 382 HD3 -0.19 0.18 0.19 -0.04 3.65 3.79 1sp8A1 THR 383 H 0.09 0.50 -0.07 -0.55 8.28 8.25 1sp8A1 THR 383 HA 0.25 0.13 0.86 -0.75 4.39 4.87 1sp8A1 THR 383 HB -0.44 0.03 -0.01 -0.04 4.32 3.86 1sp8A1 THR 383 HG23 -0.15 0.01 -0.45 -0.04 1.22 0.58 1sp8A1 LEU 384 H 0.19 0.10 0.15 -0.55 8.37 8.26 1sp8A1 LEU 384 HA 0.15 0.38 0.64 -0.75 4.35 4.78 1sp8A1 LEU 384 HB2 0.19 0.06 0.16 -0.04 1.64 2.01 1sp8A1 LEU 384 HB3 0.19 -0.07 0.16 -0.04 1.64 1.88 1sp8A1 LEU 384 HG 0.14 -0.03 -0.30 -0.04 1.64 1.41 1sp8A1 LEU 384 HD13 0.02 0.05 -0.17 -0.04 0.93 0.80 1sp8A1 LEU 384 HD23 0.20 -0.05 -0.10 -0.04 0.89 0.90 1sp8A1 PHE 385 H -0.24 0.57 0.44 -0.55 8.34 8.56 1sp8A1 PHE 385 HA -0.02 0.07 0.56 -0.75 4.62 4.47 1sp8A1 PHE 385 HB2 -0.03 0.07 -0.03 -0.04 3.15 3.12 1sp8A1 PHE 385 HB3 -0.02 0.03 -0.29 -0.04 3.06 2.75 1sp8A1 PHE 385 HD2 0.03 0.16 -0.24 -0.04 7.28 7.20 1sp8A1 PHE 385 HE2 -0.40 -0.05 -0.15 -0.04 7.38 6.74 1sp8A1 PHE 385 HZ -0.31 -0.10 -0.16 -0.04 7.32 6.70 1sp8A1 LEU 386 H 0.12 0.23 0.16 -0.55 8.37 8.33 1sp8A1 LEU 386 HA 0.10 0.12 1.11 -0.75 4.35 4.92 1sp8A1 LEU 386 HB2 -0.16 0.01 0.04 -0.04 1.64 1.48 1sp8A1 LEU 386 HB3 -0.00 0.03 0.08 -0.04 1.64 1.72 1sp8A1 LEU 386 HG -0.17 -0.04 -0.22 -0.04 1.64 1.17 1sp8A1 LEU 386 HD13 -0.43 0.01 -0.09 -0.04 0.93 0.38 1sp8A1 LEU 386 HD23 0.16 0.01 -0.09 -0.04 0.89 0.93 1sp8A1 GLU 387 H 0.12 0.66 0.43 -0.55 8.60 9.26 1sp8A1 GLU 387 HA 0.06 0.35 1.07 -0.75 4.29 5.01 1sp8A1 GLU 387 HB2 0.32 0.00 -0.18 -0.04 2.09 2.20 1sp8A1 GLU 387 HB3 0.15 -0.15 0.05 -0.04 1.99 2.00 1sp8A1 GLU 387 HG2 -0.15 0.01 -0.21 -0.04 2.34 1.95 1sp8A1 GLU 387 HG3 -0.81 0.06 -0.10 -0.04 2.34 1.46 1sp8A1 ILE 388 H -0.02 0.61 0.31 -0.55 8.25 8.61 1sp8A1 ILE 388 HA 0.03 0.26 1.08 -0.75 4.18 4.79 1sp8A1 ILE 388 HB 0.06 -0.04 0.07 -0.04 1.89 1.94 1sp8A1 ILE 388 HG12 0.22 -0.00 -0.14 -0.04 1.49 1.52 1sp8A1 ILE 388 HG13 0.31 0.05 -0.10 -0.04 1.21 1.43 1sp8A1 ILE 388 HG23 0.05 0.00 -0.04 -0.04 0.93 0.90 1sp8A1 ILE 388 HD13 0.07 0.02 -0.21 -0.04 0.88 0.73 1sp8A1 ILE 389 H -0.00 0.61 0.41 -0.55 8.25 8.71 1sp8A1 ILE 389 HA -0.03 0.30 1.05 -0.75 4.18 4.75 1sp8A1 ILE 389 HB -0.01 0.03 0.11 -0.04 1.89 1.98 1sp8A1 ILE 389 HG12 0.00 0.00 -0.29 -0.04 1.49 1.16 1sp8A1 ILE 389 HG13 0.00 -0.09 -0.43 -0.04 1.21 0.64 1sp8A1 ILE 389 HG23 -0.01 -0.03 -0.31 -0.04 0.93 0.54 1sp8A1 ILE 389 HD13 0.03 -0.01 -0.23 -0.04 0.88 0.63 1sp8A1 GLN 390 H -0.01 0.55 0.32 -0.55 8.47 8.79 1sp8A1 GLN 390 HA -0.00 0.14 0.70 -0.75 4.36 4.44 1sp8A1 GLN 390 HB2 -0.01 -0.10 -0.02 -0.04 2.15 1.98 1sp8A1 GLN 390 HB3 -0.01 -0.07 0.05 -0.04 2.02 1.95 1sp8A1 GLN 390 HG2 -0.01 0.03 -0.26 -0.04 2.40 2.13 1sp8A1 GLN 390 HG3 -0.00 0.17 0.16 -0.04 2.39 2.68 1sp8A1 GLN 390 HE21 -0.00 -0.10 0.12 -0.04 6.97 6.95 1sp8A1 GLN 390 HE22 -0.00 0.01 0.05 -0.04 7.69 7.71 1sp8A1 ARG 391 H -0.01 0.19 0.17 -0.55 8.46 8.26 1sp8A1 ARG 391 HA -0.02 0.27 1.10 -0.75 4.34 4.94 1sp8A1 ARG 391 HB2 -0.02 -0.06 0.08 -0.04 1.90 1.86 1sp8A1 ARG 391 HB3 -0.03 0.14 -0.01 -0.04 1.80 1.86 1sp8A1 ARG 391 HG2 -0.05 0.11 -0.12 -0.04 1.67 1.57 1sp8A1 ARG 391 HG3 -0.02 -0.15 -0.16 -0.04 1.67 1.30 1sp8A1 ARG 391 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 1sp8A1 ARG 391 HD3 -0.06 0.01 -0.11 -0.04 3.22 3.03 1sp8A1 ILE 392 H -0.01 0.81 0.32 -0.55 8.25 8.82 1sp8A1 ILE 392 HA -0.01 0.17 1.03 -0.75 4.18 4.62 1sp8A1 ILE 392 HB -0.00 -0.06 0.19 -0.04 1.89 1.98 1sp8A1 ILE 392 HG12 -0.00 -0.03 -0.07 -0.04 1.49 1.35 1sp8A1 ILE 392 HG13 -0.00 0.06 -0.21 -0.04 1.21 1.02 1sp8A1 ILE 392 HG23 -0.00 -0.00 -0.08 -0.04 0.93 0.80 1sp8A1 ILE 392 HD13 -0.00 -0.04 -0.23 -0.04 0.88 0.56 1sp8A1 GLY 393 H -0.01 0.21 0.16 -0.55 8.43 8.24 1sp8A1 GLY 393 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.81 1sp8A1 GLY 393 HA3 -0.01 0.33 1.12 -0.51 4.01 4.93 1sp8A1 CYS 394 H -0.02 0.48 0.28 -0.55 8.50 8.70 1sp8A1 CYS 394 HA -0.03 0.02 0.40 -0.75 4.58 4.21 1sp8A1 CYS 394 HB2 -0.05 0.13 -0.09 -0.04 2.97 2.91 1sp8A1 CYS 394 HB3 -0.06 -0.07 0.27 -0.04 2.97 3.07 1sp8A1 MET 395 H -0.02 0.03 -0.32 -0.55 8.47 7.61 1sp8A1 MET 395 HA -0.06 0.27 0.72 -0.75 4.52 4.70 1sp8A1 MET 395 HB2 -0.01 -0.06 0.09 -0.04 2.15 2.13 1sp8A1 MET 395 HB3 -0.01 -0.06 0.14 -0.04 2.03 2.07 1sp8A1 MET 395 HG2 -0.02 -0.04 -0.08 -0.04 2.63 2.46 1sp8A1 MET 395 HG3 -0.01 -0.05 0.02 -0.04 2.56 2.48 1sp8A1 MET 395 HE3 0.00 -0.03 -0.06 -0.04 2.10 1.97 1sp8A1 GLU 396 H -0.05 0.20 -0.41 -0.55 8.60 7.79 1sp8A1 GLU 396 HA 0.01 -0.06 0.39 -0.75 4.29 3.87 1sp8A1 GLU 396 HB2 -0.01 -0.05 0.10 -0.04 2.09 2.09 1sp8A1 GLU 396 HB3 0.02 0.06 0.15 -0.04 1.99 2.18 1sp8A1 GLU 396 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 1sp8A1 GLU 396 HG3 0.03 0.00 0.01 -0.04 2.34 2.34 1sp8A1 LYS 397 H 0.02 0.14 0.31 -0.55 8.42 8.35 1sp8A1 LYS 397 HA 0.06 0.21 0.73 -0.75 4.32 4.56 1sp8A1 LYS 397 HB2 0.04 -0.10 0.17 -0.04 1.87 1.94 1sp8A1 LYS 397 HB3 0.04 0.14 -0.10 -0.04 1.79 1.84 1sp8A1 LYS 397 HG2 0.02 0.18 0.08 -0.04 1.46 1.70 1sp8A1 LYS 397 HG3 0.02 -0.36 -0.10 -0.04 1.46 0.98 1sp8A1 LYS 397 HD2 0.02 -0.22 0.06 -0.04 1.69 1.50 1sp8A1 LYS 397 HD3 0.02 0.13 -0.19 -0.04 1.68 1.61 1sp8A1 LYS 397 HE2 0.01 -0.08 0.05 -0.04 2.99 2.93 1sp8A1 LYS 397 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1sp8A1 ASP 398 H 0.03 0.19 0.05 -0.55 8.40 8.12 1sp8A1 ASP 398 HA 0.02 0.21 0.87 -0.75 4.63 4.98 1sp8A1 ASP 398 HB2 0.01 0.04 0.19 -0.04 2.71 2.91 1sp8A1 ASP 398 HB3 0.02 0.02 0.01 -0.04 2.70 2.71 1sp8A1 GLU 399 H 0.02 0.07 -0.35 -0.55 8.60 7.79 1sp8A1 GLU 399 HA 0.01 -0.07 0.34 -0.75 4.29 3.82 1sp8A1 GLU 399 HB2 0.01 -0.02 -0.07 -0.04 2.09 1.96 1sp8A1 GLU 399 HB3 0.01 0.22 0.08 -0.04 1.99 2.26 1sp8A1 GLU 399 HG2 0.01 0.04 -0.08 -0.04 2.34 2.26 1sp8A1 GLU 399 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.25 1sp8A1 LYS 400 H 0.02 -0.23 0.14 -0.55 8.42 7.79 1sp8A1 LYS 400 HA 0.01 0.12 0.47 -0.75 4.32 4.16 1sp8A1 LYS 400 HB2 0.01 0.21 -0.25 -0.04 1.87 1.81 1sp8A1 LYS 400 HB3 0.02 -0.04 -0.15 -0.04 1.79 1.58 1sp8A1 LYS 400 HG2 0.01 -0.00 -0.07 -0.04 1.46 1.36 1sp8A1 LYS 400 HG3 0.01 0.01 0.11 -0.04 1.46 1.54 1sp8A1 LYS 400 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1sp8A1 LYS 400 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 1sp8A1 LYS 400 HE2 0.02 -0.04 -0.10 -0.04 2.99 2.82 1sp8A1 LYS 400 HE3 0.02 0.02 -0.10 -0.04 2.99 2.88 1sp8A1 GLY 401 H 0.02 -0.13 0.15 -0.55 8.43 7.92 1sp8A1 GLY 401 HA2 0.01 -0.01 0.34 -0.51 4.01 3.84 1sp8A1 GLY 401 HA3 0.02 0.29 0.77 -0.51 4.01 4.58 1sp8A1 GLN 402 H 0.02 0.12 0.14 -0.55 8.47 8.20 1sp8A1 GLN 402 HA 0.02 0.00 0.44 -0.75 4.36 4.07 1sp8A1 GLN 402 HB2 0.02 0.03 0.15 -0.04 2.15 2.30 1sp8A1 GLN 402 HB3 0.02 0.05 0.01 -0.04 2.02 2.05 1sp8A1 GLN 402 HG2 0.01 0.01 0.06 -0.04 2.40 2.44 1sp8A1 GLN 402 HG3 0.01 -0.07 0.12 -0.04 2.39 2.42 1sp8A1 GLN 402 HE21 0.00 0.02 0.04 -0.04 6.97 6.99 1sp8A1 GLN 402 HE22 0.00 -0.02 0.04 -0.04 7.69 7.67 1sp8A1 GLU 403 H 0.05 -0.03 0.22 -0.55 8.60 8.29 1sp8A1 GLU 403 HA 0.06 0.16 0.73 -0.75 4.29 4.48 1sp8A1 GLU 403 HB2 0.06 -0.01 0.02 -0.04 2.09 2.12 1sp8A1 GLU 403 HB3 0.04 0.07 -0.22 -0.04 1.99 1.84 1sp8A1 GLU 403 HG2 0.06 0.05 0.09 -0.04 2.34 2.50 1sp8A1 GLU 403 HG3 0.11 0.06 -0.01 -0.04 2.34 2.46 1sp8A1 TYR 404 H 0.12 0.08 0.14 -0.55 8.29 8.07 1sp8A1 TYR 404 HA 0.02 0.14 0.78 -0.75 4.56 4.74 1sp8A1 TYR 404 HB2 0.01 0.05 -0.11 -0.04 3.06 2.97 1sp8A1 TYR 404 HB3 0.01 0.00 0.08 -0.04 2.98 3.04 1sp8A1 TYR 404 HD2 0.02 0.00 0.02 -0.04 7.15 7.14 1sp8A1 TYR 404 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.78 1sp8A1 GLN 405 H -0.15 0.18 0.12 -0.55 8.47 8.07 1sp8A1 GLN 405 HA -0.22 0.30 0.95 -0.75 4.36 4.63 1sp8A1 GLN 405 HB2 -0.08 -0.05 0.00 -0.04 2.15 1.98 1sp8A1 GLN 405 HB3 -0.09 -0.07 0.09 -0.04 2.02 1.91 1sp8A1 GLN 405 HG2 -0.10 0.18 -0.32 -0.04 2.40 2.12 1sp8A1 GLN 405 HG3 -0.09 0.04 -0.05 -0.04 2.39 2.25 1sp8A1 GLN 405 HE21 -0.02 0.19 -0.18 -0.04 6.97 6.92 1sp8A1 GLN 405 HE22 -0.04 0.34 -0.09 -0.04 7.69 7.87 1sp8A1 LYS 406 H -0.23 0.42 0.35 -0.55 8.42 8.41 1sp8A1 LYS 406 HA -0.34 0.05 0.47 -0.75 4.32 3.74 1sp8A1 LYS 406 HB2 -0.05 -0.09 0.10 -0.04 1.87 1.79 1sp8A1 LYS 406 HB3 -0.00 0.08 0.09 -0.04 1.79 1.92 1sp8A1 LYS 406 HG2 -0.08 0.04 0.08 -0.04 1.46 1.46 1sp8A1 LYS 406 HG3 -0.11 0.02 0.20 -0.04 1.46 1.52 1sp8A1 LYS 406 HD2 -0.02 -0.05 0.05 -0.04 1.69 1.64 1sp8A1 LYS 406 HD3 0.00 0.06 0.04 -0.04 1.68 1.74 1sp8A1 LYS 406 HE2 -0.00 0.01 0.03 -0.04 2.99 2.99 1sp8A1 LYS 406 HE3 0.01 0.04 0.04 -0.04 2.99 3.04 1sp8A1 GLY 407 H 0.05 0.14 0.17 -0.55 8.43 8.25 1sp8A1 GLY 407 HA2 0.00 0.04 0.48 -0.51 4.01 4.02 1sp8A1 GLY 407 HA3 0.04 0.21 0.33 -0.51 4.01 4.09 1sp8A1 GLY 408 H -0.04 0.16 0.09 -0.55 8.43 8.09 1sp8A1 GLY 408 HA2 -0.23 0.04 0.19 -0.51 4.01 3.50 1sp8A1 GLY 408 HA3 0.19 0.08 0.32 -0.51 4.01 4.09 1sp8A1 CYS 409 H -0.01 0.26 -0.45 -0.55 8.50 7.75 1sp8A1 CYS 409 HA 0.01 -0.01 0.22 -0.75 4.58 4.04 1sp8A1 CYS 409 HB2 -0.03 0.18 -0.11 -0.04 2.97 2.97 1sp8A1 CYS 409 HB3 -0.03 -0.03 -0.08 -0.04 2.97 2.78 1sp8A1 GLY 410 H 0.01 0.13 0.07 -0.55 8.43 8.09 1sp8A1 GLY 410 HA2 0.01 -0.02 -0.09 -0.51 4.01 3.40 1sp8A1 GLY 410 HA3 -0.02 0.21 0.36 -0.51 4.01 4.05 1sp8A1 GLY 411 H -0.03 0.63 -0.14 -0.55 8.43 8.34 1sp8A1 GLY 411 HA2 0.14 0.08 0.24 -0.51 4.01 3.97 1sp8A1 GLY 411 HA3 0.12 -0.01 0.56 -0.51 4.01 4.16 1sp8A1 PHE 412 H 0.28 -0.01 0.08 -0.55 8.34 8.14 1sp8A1 PHE 412 HA 0.04 0.32 0.77 -0.75 4.62 4.99 1sp8A1 PHE 412 HB2 -0.14 -0.06 -0.09 -0.04 3.15 2.82 1sp8A1 PHE 412 HB3 -0.15 0.04 -0.01 -0.04 3.06 2.90 1sp8A1 PHE 412 HD2 -0.11 -0.04 -0.18 -0.04 7.28 6.91 1sp8A1 PHE 412 HE2 -0.34 0.02 -0.18 -0.04 7.38 6.84 1sp8A1 PHE 412 HZ -0.30 0.04 -0.16 -0.04 7.32 6.86 1sp8A1 GLY 413 H 0.10 0.06 -0.04 -0.55 8.43 8.02 1sp8A1 GLY 413 HA2 0.09 0.06 0.13 -0.51 4.01 3.79 1sp8A1 GLY 413 HA3 0.12 0.30 0.62 -0.51 4.01 4.54 1sp8A1 LYS 414 H 0.11 0.01 0.03 -0.55 8.42 8.03 1sp8A1 LYS 414 HA 0.07 0.12 0.34 -0.75 4.32 4.08 1sp8A1 LYS 414 HB2 0.31 0.00 0.09 -0.04 1.87 2.24 1sp8A1 LYS 414 HB3 0.23 0.01 0.12 -0.04 1.79 2.11 1sp8A1 LYS 414 HG2 0.25 0.02 -0.15 -0.04 1.46 1.54 1sp8A1 LYS 414 HG3 0.23 0.00 0.04 -0.04 1.46 1.69 1sp8A1 LYS 414 HD2 0.46 0.02 0.03 -0.04 1.69 2.15 1sp8A1 LYS 414 HD3 0.23 0.02 0.01 -0.04 1.68 1.90 1sp8A1 LYS 414 HE2 0.12 0.04 0.02 -0.04 2.99 3.13 1sp8A1 LYS 414 HE3 0.15 0.00 -0.01 -0.04 2.99 3.10 1sp8A1 GLY 415 H 0.15 0.08 -0.16 -0.55 8.43 7.95 1sp8A1 GLY 415 HA2 0.18 0.10 0.43 -0.51 4.01 4.21 1sp8A1 GLY 415 HA3 0.11 0.07 0.35 -0.51 4.01 4.02 1sp8A1 ASN 416 H 0.16 0.54 -0.70 -0.55 8.53 7.98 1sp8A1 ASN 416 HA 0.07 0.20 1.01 -0.75 4.76 5.29 1sp8A1 ASN 416 HB2 0.11 0.12 -0.03 -0.04 2.88 3.05 1sp8A1 ASN 416 HB3 0.07 -0.02 0.06 -0.04 2.79 2.86 1sp8A1 ASN 416 HD21 0.10 0.04 -0.69 -0.04 7.03 6.44 1sp8A1 ASN 416 HD22 0.08 0.01 -0.27 -0.04 7.74 7.51 1sp8A1 PHE 417 H 0.31 0.39 -0.01 -0.55 8.34 8.48 1sp8A1 PHE 417 HA -0.08 0.09 0.37 -0.75 4.62 4.24 1sp8A1 PHE 417 HB2 -0.03 0.01 0.07 -0.04 3.15 3.17 1sp8A1 PHE 417 HB3 0.01 0.09 0.16 -0.04 3.06 3.28 1sp8A1 PHE 417 HD2 0.34 0.29 0.01 -0.04 7.28 7.88 1sp8A1 PHE 417 HE2 0.13 0.01 -0.01 -0.04 7.38 7.47 1sp8A1 PHE 417 HZ 0.09 0.01 -0.00 -0.04 7.32 7.38 1sp8A1 SER 418 H -0.98 0.18 -0.21 -0.55 8.46 6.90 1sp8A1 SER 418 HA -0.14 0.07 0.40 -0.75 4.49 4.06 1sp8A1 SER 418 HB2 -0.21 0.05 -0.08 -0.04 3.95 3.66 1sp8A1 SER 418 HB3 -0.37 0.03 0.07 -0.04 3.93 3.62 1sp8A1 GLN 419 H -0.10 0.20 -0.27 -0.55 8.47 7.75 1sp8A1 GLN 419 HA -0.05 0.04 0.52 -0.75 4.36 4.11 1sp8A1 GLN 419 HB2 -0.04 -0.04 0.11 -0.04 2.15 2.14 1sp8A1 GLN 419 HB3 -0.11 0.16 0.14 -0.04 2.02 2.16 1sp8A1 GLN 419 HG2 -0.80 0.01 0.02 -0.04 2.40 1.60 1sp8A1 GLN 419 HG3 -0.24 0.08 -0.15 -0.04 2.39 2.03 1sp8A1 GLN 419 HE21 -0.06 -0.02 0.03 -0.04 6.97 6.88 1sp8A1 GLN 419 HE22 -0.10 0.04 0.06 -0.04 7.69 7.65 1sp8A1 LEU 420 H -0.06 0.38 -0.23 -0.55 8.37 7.91 1sp8A1 LEU 420 HA -0.07 0.07 0.42 -0.75 4.35 4.01 1sp8A1 LEU 420 HB2 -0.14 0.09 0.24 -0.04 1.64 1.80 1sp8A1 LEU 420 HB3 -0.31 -0.03 -0.05 -0.04 1.64 1.21 1sp8A1 LEU 420 HG -0.11 -0.03 -0.07 -0.04 1.64 1.39 1sp8A1 LEU 420 HD13 -0.08 0.00 -0.03 -0.04 0.93 0.78 1sp8A1 LEU 420 HD23 0.10 0.01 -0.13 -0.04 0.89 0.84 1sp8A1 PHE 421 H -0.00 0.58 0.02 -0.55 8.34 8.38 1sp8A1 PHE 421 HA 0.00 0.02 0.40 -0.75 4.62 4.29 1sp8A1 PHE 421 HB2 0.01 0.06 0.16 -0.04 3.15 3.34 1sp8A1 PHE 421 HB3 0.03 -0.03 0.01 -0.04 3.06 3.02 1sp8A1 PHE 421 HD2 0.15 -0.03 -0.04 -0.04 7.28 7.32 1sp8A1 PHE 421 HE2 0.20 -0.06 -0.01 -0.04 7.38 7.48 1sp8A1 PHE 421 HZ 0.05 0.22 0.04 -0.04 7.32 7.59 1sp8A1 LYS 422 H 0.08 0.37 -0.39 -0.55 8.42 7.94 1sp8A1 LYS 422 HA 0.07 -0.00 0.48 -0.75 4.32 4.11 1sp8A1 LYS 422 HB2 0.03 0.01 0.13 -0.04 1.87 2.00 1sp8A1 LYS 422 HB3 0.00 0.12 0.19 -0.04 1.79 2.06 1sp8A1 LYS 422 HG2 0.01 0.04 -0.17 -0.04 1.46 1.31 1sp8A1 LYS 422 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 1sp8A1 LYS 422 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1sp8A1 LYS 422 HD3 0.00 -0.00 0.03 -0.04 1.68 1.66 1sp8A1 LYS 422 HE2 0.02 0.03 0.00 -0.04 2.99 2.99 1sp8A1 LYS 422 HE3 0.02 0.01 0.00 -0.04 2.99 2.98 1sp8A1 SER 423 H -0.01 0.60 -0.07 -0.55 8.46 8.44 1sp8A1 SER 423 HA 0.02 0.04 0.43 -0.75 4.49 4.21 1sp8A1 SER 423 HB2 -0.03 0.05 0.13 -0.04 3.95 4.07 1sp8A1 SER 423 HB3 0.00 0.01 0.03 -0.04 3.93 3.93 1sp8A1 ILE 424 H 0.01 0.40 -0.19 -0.55 8.25 7.92 1sp8A1 ILE 424 HA 0.05 0.17 0.65 -0.75 4.18 4.29 1sp8A1 ILE 424 HB -0.04 -0.04 0.06 -0.04 1.89 1.84 1sp8A1 ILE 424 HG12 0.01 0.18 0.14 -0.04 1.49 1.78 1sp8A1 ILE 424 HG13 0.07 0.02 -0.03 -0.04 1.21 1.24 1sp8A1 ILE 424 HG23 -0.13 0.02 -0.02 -0.04 0.93 0.76 1sp8A1 ILE 424 HD13 0.01 -0.03 -0.00 -0.04 0.88 0.82 1sp8A1 GLU 425 H 0.07 0.37 -0.17 -0.55 8.60 8.33 1sp8A1 GLU 425 HA 0.07 -0.01 0.47 -0.75 4.29 4.06 1sp8A1 GLU 425 HB2 0.08 0.12 0.19 -0.04 2.09 2.44 1sp8A1 GLU 425 HB3 0.06 0.13 0.21 -0.04 1.99 2.34 1sp8A1 GLU 425 HG2 0.04 -0.04 0.01 -0.04 2.34 2.32 1sp8A1 GLU 425 HG3 0.04 0.00 -0.07 -0.04 2.34 2.27 1sp8A1 ASP 426 H 0.06 0.55 -0.23 -0.55 8.40 8.23 1sp8A1 ASP 426 HA 0.03 0.03 0.39 -0.75 4.63 4.34 1sp8A1 ASP 426 HB2 0.04 0.12 0.11 -0.04 2.71 2.94 1sp8A1 ASP 426 HB3 0.02 0.00 0.04 -0.04 2.70 2.73 1sp8A1 TYR 427 H 0.16 0.19 -0.98 -0.55 8.29 7.11 1sp8A1 TYR 427 HA 0.00 0.16 0.58 -0.75 4.56 4.54 1sp8A1 TYR 427 HB2 -0.01 0.06 0.10 -0.04 3.06 3.16 1sp8A1 TYR 427 HB3 -0.01 0.09 0.17 -0.04 2.98 3.18 1sp8A1 TYR 427 HD2 -0.01 -0.01 -0.27 -0.04 7.15 6.83 1sp8A1 TYR 427 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.74 1sp8A1 GLU 428 H 0.18 0.40 0.06 -0.55 8.60 8.69 1sp8A1 GLU 428 HA 0.17 0.04 0.41 -0.75 4.29 4.16 1sp8A1 GLU 428 HB2 0.08 0.06 0.19 -0.04 2.09 2.38 1sp8A1 GLU 428 HB3 0.07 -0.06 0.00 -0.04 1.99 1.95 1sp8A1 GLU 428 HG2 0.06 -0.06 0.04 -0.04 2.34 2.34 1sp8A1 GLU 428 HG3 0.09 -0.01 0.05 -0.04 2.34 2.43 1sp8A1 LYS 429 H 0.06 0.62 -0.22 -0.55 8.42 8.33 1sp8A1 LYS 429 HA 0.02 -0.02 0.48 -0.75 4.32 4.05 1sp8A1 LYS 429 HB2 0.03 0.07 0.13 -0.04 1.87 2.06 1sp8A1 LYS 429 HB3 0.02 0.02 0.18 -0.04 1.79 1.97 1sp8A1 LYS 429 HG2 0.02 -0.05 0.04 -0.04 1.46 1.43 1sp8A1 LYS 429 HG3 0.02 -0.06 0.03 -0.04 1.46 1.41 1sp8A1 LYS 429 HD2 0.01 0.07 -0.06 -0.04 1.69 1.66 1sp8A1 LYS 429 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 1sp8A1 LYS 429 HE2 0.01 0.10 0.12 -0.04 2.99 3.17 1sp8A1 LYS 429 HE3 0.00 -0.03 0.04 -0.04 2.99 2.96 1sp8A1 SER 430 H -0.00 0.47 -0.68 -0.55 8.46 7.69 1sp8A1 SER 430 HA -0.04 -0.08 0.27 -0.75 4.49 3.89 1sp8A1 SER 430 HB2 -0.10 -0.13 0.21 -0.04 3.95 3.89 1sp8A1 SER 430 HB3 -0.05 0.25 0.11 -0.04 3.93 4.20 1sp8A1 LEU 431 H -0.01 0.01 0.09 -0.55 8.37 7.92 1sp8A1 LEU 431 HA -0.02 0.17 0.35 -0.75 4.35 4.11 1sp8A1 LEU 431 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 1sp8A1 LEU 431 HB3 0.03 0.07 0.16 -0.04 1.64 1.86 1sp8A1 LEU 431 HG 0.00 -0.02 0.13 -0.04 1.64 1.72 1sp8A1 LEU 431 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 1sp8A1 LEU 431 HD23 0.02 -0.00 0.06 -0.04 0.89 0.92