============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 56 rings ring int. center anis. iso. TYR 5 0.840 20.267 8.146 57.868 -99.200 -91.000 PHE 6 1.000 26.243 0.008 62.254 -99.200 -91.000 HIS 7 0.900 18.735 -1.895 62.088 -99.200 -91.000 HIS 13 0.900 27.740 -11.118 56.433 -99.200 -91.000 HIS 14 0.900 32.699 -12.761 62.422 -99.200 -91.000 TYR 18 0.840 34.578 -14.774 53.944 -99.200 -91.000 PHE 19 1.000 38.667 -22.396 47.006 -99.200 -91.000 PHE 42 1.000 28.895 7.192 68.372 -99.200 -91.000 PHE 46 1.000 30.520 13.430 60.291 -99.200 -91.000 PHE 54 1.000 14.085 5.146 53.416 -99.200 -91.000 HIS 63 0.900 20.970 -6.073 43.629 -99.200 -91.000 HIS 66 0.900 12.627 -15.225 39.222 -99.200 -91.000 TYR 67 0.840 21.385 -11.573 44.373 -99.200 -91.000 PHE 70 1.000 20.734 -17.779 46.201 -99.200 -91.000 HIS 75 0.900 21.398 -20.218 57.561 -99.200 -91.000 TRP 78 1.040 24.344 -24.780 52.765 -99.200 -91.000 TRP6 78 1.020 25.084 -24.933 50.533 -99.200 -91.000 TRP 85 1.040 25.337 -30.718 51.307 -99.200 -91.000 TRP6 85 1.020 24.216 -29.788 49.455 -99.200 -91.000 PHE 94 1.000 33.490 -22.849 41.048 -99.200 -91.000 HIS 111 0.900 20.304 -16.146 41.615 -99.200 -91.000 HIS 122 0.900 21.881 -13.933 62.775 -99.200 -91.000 TRP 124 1.040 16.955 -11.095 53.836 -99.200 -91.000 TRP6 124 1.020 16.843 -10.099 51.702 -99.200 -91.000 TYR 128 0.840 15.302 -5.048 54.200 -99.200 -91.000 TRP 129 1.040 17.439 -4.210 58.942 -99.200 -91.000 TRP6 129 1.020 15.982 -2.333 58.983 -99.200 -91.000 TYR 149 0.840 30.268 7.108 56.544 -99.200 -91.000 HIS 157 0.900 33.396 -1.991 45.310 -99.200 -91.000 HIS 158 0.900 34.010 -6.053 44.458 -99.200 -91.000 PHE 167 1.000 35.706 -10.103 51.313 -99.200 -91.000 TYR 169 0.840 26.832 -11.301 51.117 -99.200 -91.000 HIS 184 0.900 19.274 15.650 42.347 -99.200 -91.000 HIS 195 0.900 39.958 -5.232 45.947 -99.200 -91.000 HIS 196 0.900 35.499 -2.800 37.485 -99.200 -91.000 PHE 204 1.000 23.605 2.297 37.931 -99.200 -91.000 TYR 205 0.840 29.476 -2.169 29.942 -99.200 -91.000 TYR 212 0.840 31.536 2.122 38.367 -99.200 -91.000 HIS 216 0.900 39.406 -0.255 38.408 -99.200 -91.000 PHE 222 1.000 44.008 -6.052 43.403 -99.200 -91.000 TYR 223 0.840 36.571 -9.882 43.669 -99.200 -91.000 PHE 229 1.000 41.573 -6.404 32.644 -99.200 -91.000 TYR 241 0.840 27.032 8.830 28.517 -99.200 -91.000 HIS 249 0.900 48.677 -5.817 40.317 -99.200 -91.000 PHE 256 1.000 43.652 7.457 44.996 -99.200 -91.000 PHE 257 1.000 45.226 12.233 46.011 -99.200 -91.000 PHE 270 1.000 26.700 11.996 33.601 -99.200 -91.000 PHE 281 1.000 37.997 4.967 54.929 -99.200 -91.000 TYR 284 0.840 46.991 3.421 55.978 -99.200 -91.000 PHE 299 1.000 42.421 6.832 52.788 -99.200 -91.000 HIS 304 0.900 40.268 21.008 49.578 -99.200 -91.000 TYR 321 0.840 38.223 -5.455 53.407 -99.200 -91.000 HIS 322 0.900 46.234 -1.478 59.063 -99.200 -91.000 PHE 333 1.000 36.244 11.133 52.186 -99.200 -91.000 PHE 334 1.000 33.234 10.894 56.406 -99.200 -91.000 PHE 337 1.000 32.190 15.552 51.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3menA1 SER 0 HA -0.08 -0.09 0.16 -0.75 4.49 3.73 3menA1 SER 0 HB2 0.02 -0.06 0.01 -0.04 3.95 3.88 3menA1 SER 0 HB3 -0.03 -0.03 -0.13 -0.04 3.93 3.70 3menA1 MET 1 H -1.29 0.21 0.12 -0.55 8.47 6.96 3menA1 MET 1 HA -0.19 0.15 0.62 -0.75 4.52 4.34 3menA1 MET 1 HB2 -0.14 0.11 -0.03 -0.04 2.15 2.05 3menA1 MET 1 HB3 -0.17 0.11 -0.15 -0.04 2.03 1.78 3menA1 MET 1 HG2 -1.06 -0.03 -0.12 -0.04 2.63 1.38 3menA1 MET 1 HG3 -0.50 0.01 -0.35 -0.04 2.56 1.68 3menA1 MET 1 HE3 0.03 0.02 -0.15 -0.04 2.10 1.96 3menA1 LEU 2 H -0.12 0.18 0.19 -0.55 8.37 8.07 3menA1 LEU 2 HA -0.20 0.15 0.60 -0.75 4.35 4.15 3menA1 LEU 2 HB2 -0.06 0.00 0.20 -0.04 1.64 1.75 3menA1 LEU 2 HB3 -0.46 -0.02 -0.04 -0.04 1.64 1.09 3menA1 LEU 2 HG -0.06 0.02 0.10 -0.04 1.64 1.65 3menA1 LEU 2 HD13 0.09 0.00 0.02 -0.04 0.93 1.00 3menA1 LEU 2 HD23 -0.16 0.01 0.01 -0.04 0.89 0.71 3menA1 THR 3 H -0.19 0.67 0.38 -0.55 8.28 8.60 3menA1 THR 3 HA 0.01 0.26 0.98 -0.75 4.39 4.89 3menA1 THR 3 HB 0.02 0.03 0.06 -0.04 4.32 4.39 3menA1 THR 3 HG23 -0.04 -0.04 -0.18 -0.04 1.22 0.93 3menA1 TYR 4 H 0.09 0.54 0.34 -0.55 8.29 8.71 3menA1 TYR 4 HA 0.06 0.43 1.14 -0.75 4.56 5.44 3menA1 TYR 4 HB2 0.03 -0.02 0.19 -0.04 3.06 3.23 3menA1 TYR 4 HB3 0.08 -0.05 0.05 -0.04 2.98 3.01 3menA1 TYR 4 HD2 0.07 0.05 -0.32 -0.04 7.15 6.91 3menA1 TYR 4 HE2 0.07 0.04 -0.20 -0.04 6.85 6.73 3menA1 PHE 5 H 0.22 0.66 0.26 -0.55 8.34 8.92 3menA1 PHE 5 HA 0.04 0.10 0.67 -0.75 4.62 4.69 3menA1 PHE 5 HB2 -0.08 0.06 -0.11 -0.04 3.15 2.98 3menA1 PHE 5 HB3 -0.06 -0.01 -0.09 -0.04 3.06 2.86 3menA1 PHE 5 HD2 -0.05 0.15 -0.09 -0.04 7.28 7.25 3menA1 PHE 5 HE2 -0.02 -0.02 -0.12 -0.04 7.38 7.17 3menA1 PHE 5 HZ -0.01 -0.07 -0.10 -0.04 7.32 7.10 3menA1 HIS 6 H -0.51 0.23 0.16 -0.55 8.41 7.74 3menA1 HIS 6 HA -0.31 0.25 0.96 -0.75 4.63 4.78 3menA1 HIS 6 HB2 -0.09 0.11 0.07 -0.04 3.26 3.31 3menA1 HIS 6 HB3 -0.22 -0.09 0.12 -0.04 3.20 2.97 3menA1 HIS 6 HD2 -0.66 0.18 0.02 -0.04 6.97 6.46 3menA1 HIS 6 HE1 -0.73 0.01 0.02 -0.04 7.75 7.01 3menA1 PRO 7 HA -0.15 0.10 0.37 -0.51 4.44 4.26 3menA1 PRO 7 HB2 -0.11 0.03 0.01 -0.04 2.28 2.18 3menA1 PRO 7 HB3 -0.04 0.07 0.09 -0.04 2.02 2.10 3menA1 PRO 7 HG2 -0.41 0.01 0.09 -0.04 2.03 1.68 3menA1 PRO 7 HG3 -0.24 0.09 0.08 -0.04 2.03 1.92 3menA1 PRO 7 HD2 -1.12 0.10 0.27 -0.04 3.68 2.89 3menA1 PRO 7 HD3 -0.32 0.24 0.14 -0.04 3.65 3.67 3menA1 ASP 8 H 0.24 0.13 -0.28 -0.55 8.40 7.94 3menA1 ASP 8 HA -0.05 0.06 0.36 -0.75 4.63 4.25 3menA1 ASP 8 HB2 -0.35 0.02 0.00 -0.04 2.71 2.33 3menA1 ASP 8 HB3 -0.01 -0.01 -0.06 -0.04 2.70 2.58 3menA1 GLN 9 H -0.17 0.45 -0.32 -0.55 8.47 7.89 3menA1 GLN 9 HA 0.02 0.01 0.58 -0.75 4.36 4.21 3menA1 GLN 9 HB2 -0.43 0.09 0.15 -0.04 2.15 1.92 3menA1 GLN 9 HB3 0.06 0.13 0.14 -0.04 2.02 2.32 3menA1 GLN 9 HG2 -0.01 0.14 0.19 -0.04 2.40 2.68 3menA1 GLN 9 HG3 -0.11 -0.17 0.08 -0.04 2.39 2.15 3menA1 GLN 9 HE21 0.16 0.40 0.33 -0.04 6.97 7.81 3menA1 GLN 9 HE22 0.12 0.26 0.28 -0.04 7.69 8.31 3menA1 SER 10 H 0.03 0.42 -0.20 -0.55 8.46 8.17 3menA1 SER 10 HA 0.12 0.08 0.55 -0.75 4.49 4.49 3menA1 SER 10 HB2 0.06 0.09 0.04 -0.04 3.95 4.10 3menA1 SER 10 HB3 0.07 -0.07 0.08 -0.04 3.93 3.98 3menA1 LEU 11 H 0.03 0.45 -0.40 -0.55 8.37 7.90 3menA1 LEU 11 HA -0.02 0.05 0.29 -0.75 4.35 3.91 3menA1 LEU 11 HB2 -0.01 0.18 0.13 -0.04 1.64 1.89 3menA1 LEU 11 HB3 -0.32 -0.13 0.05 -0.04 1.64 1.21 3menA1 LEU 11 HG -0.08 0.02 0.05 -0.04 1.64 1.59 3menA1 LEU 11 HD13 -0.16 -0.01 0.04 -0.04 0.93 0.76 3menA1 LEU 11 HD23 -0.25 -0.01 -0.02 -0.04 0.89 0.56 3menA1 HIS 12 H 0.18 0.28 -0.29 -0.55 8.41 8.04 3menA1 HIS 12 HA 0.09 -0.16 0.43 -0.75 4.63 4.24 3menA1 HIS 12 HB2 0.02 -0.02 -0.00 -0.04 3.26 3.21 3menA1 HIS 12 HB3 0.05 0.20 0.13 -0.04 3.20 3.53 3menA1 HIS 12 HD2 0.11 0.05 -0.04 -0.04 6.97 7.05 3menA1 HIS 12 HE1 0.01 0.12 0.03 -0.04 7.75 7.87 3menA1 HIS 13 H -0.05 -0.02 0.05 -0.55 8.41 7.84 3menA1 HIS 13 HA -0.17 0.00 0.44 -0.75 4.63 4.15 3menA1 HIS 13 HB2 -0.01 0.00 -0.20 -0.04 3.26 3.01 3menA1 HIS 13 HB3 -0.01 0.00 0.12 -0.04 3.20 3.26 3menA1 HIS 13 HD2 0.01 -0.00 0.03 -0.04 6.97 6.95 3menA1 HIS 13 HE1 -0.01 0.00 -0.06 -0.04 7.75 7.65 3menA1 PRO 14 HA -0.05 0.11 0.55 -0.51 4.44 4.54 3menA1 PRO 14 HB2 -0.16 0.03 -0.02 -0.04 2.28 2.09 3menA1 PRO 14 HB3 -0.08 -0.04 0.02 -0.04 2.02 1.88 3menA1 PRO 14 HG2 0.05 0.14 -0.00 -0.04 2.03 2.17 3menA1 PRO 14 HG3 -0.15 -0.04 0.04 -0.04 2.03 1.83 3menA1 PRO 14 HD2 0.07 0.17 0.07 -0.04 3.68 3.96 3menA1 PRO 14 HD3 -0.83 0.13 0.01 -0.04 3.65 2.92 3menA1 ARG 15 H -0.03 0.06 0.19 -0.55 8.46 8.12 3menA1 ARG 15 HA 0.11 0.22 0.73 -0.75 4.34 4.64 3menA1 THR 16 H -0.15 0.04 -0.04 -0.55 8.28 7.59 3menA1 THR 16 HA 0.07 0.22 0.60 -0.75 4.39 4.53 3menA1 THR 16 HB -0.10 -0.05 0.11 -0.04 4.32 4.23 3menA1 THR 16 HG23 0.01 0.02 -0.22 -0.04 1.22 0.99 3menA1 TYR 17 H 0.21 0.30 0.24 -0.55 8.29 8.49 3menA1 TYR 17 HA 0.11 0.24 0.94 -0.75 4.56 5.09 3menA1 TYR 17 HB2 0.06 0.11 -0.05 -0.04 3.06 3.14 3menA1 TYR 17 HB3 0.10 -0.02 -0.09 -0.04 2.98 2.93 3menA1 TYR 17 HD2 0.16 0.04 -0.26 -0.04 7.15 7.05 3menA1 TYR 17 HE2 0.16 0.16 -0.20 -0.04 6.85 6.93 3menA1 PHE 18 H 0.24 0.58 0.26 -0.55 8.34 8.86 3menA1 PHE 18 HA 0.06 0.24 0.97 -0.75 4.62 5.14 3menA1 PHE 18 HB2 0.05 0.00 -0.04 -0.04 3.15 3.12 3menA1 PHE 18 HB3 0.03 -0.04 0.15 -0.04 3.06 3.17 3menA1 PHE 18 HD2 0.03 -0.04 -0.21 -0.04 7.28 7.02 3menA1 PHE 18 HE2 0.05 0.04 -0.21 -0.04 7.38 7.22 3menA1 PHE 18 HZ 0.06 0.03 -0.15 -0.04 7.32 7.23 3menA1 SER 19 H -0.44 0.83 0.16 -0.55 8.46 8.46 3menA1 SER 19 HA -0.26 -0.01 0.63 -0.75 4.49 4.10 3menA1 SER 19 HB2 -0.07 -0.02 -0.40 -0.04 3.95 3.42 3menA1 SER 19 HB3 -0.11 0.08 -0.09 -0.04 3.93 3.76 3menA1 ARG 20 H -0.20 0.12 0.09 -0.55 8.46 7.91 3menA1 ARG 20 HA -0.09 0.03 0.36 -0.75 4.34 3.88 3menA1 ARG 20 HB2 -0.09 0.08 -0.25 -0.04 1.90 1.60 3menA1 ARG 20 HB3 -0.05 0.05 0.18 -0.04 1.80 1.94 3menA1 ARG 20 HG2 -0.02 0.05 0.04 -0.04 1.67 1.70 3menA1 ARG 20 HG3 -0.05 -0.09 0.03 -0.04 1.67 1.51 3menA1 ARG 20 HD2 -0.00 0.06 -0.01 -0.04 3.22 3.23 3menA1 ARG 20 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 3menA1 GLY 21 H -0.29 0.02 -0.13 -0.55 8.43 7.48 3menA1 GLY 21 HA2 0.00 -0.02 0.29 -0.51 4.01 3.77 3menA1 GLY 21 HA3 -0.04 0.12 0.33 -0.51 4.01 3.91 3menA1 ARG 22 H -0.34 0.52 -0.41 -0.55 8.46 7.68 3menA1 ARG 22 HA 0.06 0.12 0.91 -0.75 4.34 4.68 3menA1 MET 23 H 0.13 0.10 0.17 -0.55 8.47 8.32 3menA1 MET 23 HA 0.17 0.21 0.83 -0.75 4.52 4.98 3menA1 MET 23 HB2 0.11 -0.02 0.11 -0.04 2.15 2.30 3menA1 MET 23 HB3 0.13 0.03 0.11 -0.04 2.03 2.25 3menA1 MET 23 HG2 0.24 -0.05 0.06 -0.04 2.63 2.84 3menA1 MET 23 HG3 0.13 0.01 0.02 -0.04 2.56 2.68 3menA1 MET 23 HE3 0.10 -0.02 -0.07 -0.04 2.10 2.06 3menA1 ARG 24 H 0.13 0.54 0.39 -0.55 8.46 8.97 3menA1 ARG 24 HA 0.04 0.16 0.95 -0.75 4.34 4.73 3menA1 ARG 24 HB2 0.04 -0.04 -0.07 -0.04 1.90 1.78 3menA1 ARG 24 HB3 -0.00 0.04 0.01 -0.04 1.80 1.80 3menA1 ARG 24 HG2 -0.01 -0.02 -0.02 -0.04 1.67 1.58 3menA1 ARG 24 HG3 -0.03 0.09 -0.66 -0.04 1.67 1.04 3menA1 ARG 24 HD2 -0.04 -0.11 -0.11 -0.04 3.22 2.92 3menA1 ARG 24 HD3 -0.03 -0.05 -0.06 -0.04 3.22 3.04 3menA1 MET 25 H 0.01 0.10 0.12 -0.55 8.47 8.15 3menA1 MET 25 HA 0.03 0.13 0.61 -0.75 4.52 4.54 3menA1 PRO 26 HA -0.73 -0.05 0.43 -0.51 4.44 3.58 3menA1 PRO 26 HB2 0.02 -0.04 -0.07 -0.04 2.28 2.15 3menA1 PRO 26 HB3 -0.01 0.05 -0.02 -0.04 2.02 2.00 3menA1 PRO 26 HG2 0.15 0.02 0.13 -0.04 2.03 2.29 3menA1 PRO 26 HG3 0.36 0.01 -0.03 -0.04 2.03 2.34 3menA1 PRO 26 HD2 0.05 0.02 0.25 -0.04 3.68 3.97 3menA1 PRO 26 HD3 0.12 0.35 0.31 -0.04 3.65 4.40 3menA1 GLN 27 H -0.73 -0.01 0.16 -0.55 8.47 7.35 3menA1 GLN 27 HA -0.14 0.21 0.81 -0.75 4.36 4.48 3menA1 GLN 27 HB2 -0.67 -0.04 0.06 -0.04 2.15 1.46 3menA1 GLN 27 HB3 -0.27 -0.07 0.08 -0.04 2.02 1.71 3menA1 GLN 27 HG2 -0.21 0.21 -0.38 -0.04 2.40 1.99 3menA1 GLN 27 HG3 -0.22 -0.01 -0.05 -0.04 2.39 2.08 3menA1 GLN 27 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 3menA1 GLN 27 HE22 -0.13 -0.07 -0.03 -0.04 7.69 7.43 3menA1 GLU 28 H -0.69 0.01 0.07 -0.55 8.60 7.44 3menA1 GLU 28 HA 0.11 0.10 0.56 -0.75 4.29 4.31 3menA1 GLU 28 HB2 -0.86 -0.07 0.10 -0.04 2.09 1.22 3menA1 GLU 28 HB3 -0.29 0.03 0.23 -0.04 1.99 1.92 3menA1 GLU 28 HG2 0.29 -0.02 0.02 -0.04 2.34 2.59 3menA1 GLU 28 HG3 0.23 0.06 0.09 -0.04 2.34 2.67 3menA1 VAL 29 H -0.02 0.26 0.16 -0.55 8.24 8.09 3menA1 VAL 29 HA -0.25 0.28 0.64 -0.75 4.13 4.06 3menA1 VAL 29 HB -0.28 0.01 0.04 -0.04 2.12 1.85 3menA1 VAL 29 HG13 -0.10 0.00 -0.41 -0.04 0.97 0.41 3menA1 VAL 29 HG23 -0.06 -0.01 -0.01 -0.04 0.95 0.83 3menA1 PRO 30 HA 0.00 0.11 0.43 -0.51 4.44 4.47 3menA1 PRO 30 HB2 -0.05 -0.05 0.06 -0.04 2.28 2.20 3menA1 PRO 30 HB3 0.01 0.10 0.19 -0.04 2.02 2.28 3menA1 PRO 30 HG2 -0.14 0.01 0.10 -0.04 2.03 1.96 3menA1 PRO 30 HG3 -0.08 0.37 0.14 -0.04 2.03 2.42 3menA1 PRO 30 HD2 -0.63 0.03 0.21 -0.04 3.68 3.25 3menA1 PRO 30 HD3 -0.59 0.20 0.30 -0.04 3.65 3.52 3menA1 GLU 31 H -0.09 0.13 -0.30 -0.55 8.60 7.79 3menA1 GLU 31 HA -0.05 0.05 0.36 -0.75 4.29 3.89 3menA1 GLU 31 HB2 -0.04 0.05 0.07 -0.04 2.09 2.12 3menA1 GLU 31 HB3 -0.05 0.02 0.03 -0.04 1.99 1.94 3menA1 GLU 31 HG2 -0.04 0.02 -0.02 -0.04 2.34 2.27 3menA1 GLU 31 HG3 -0.05 -0.04 -0.09 -0.04 2.34 2.12 3menA1 ARG 32 H -0.04 0.38 -0.20 -0.55 8.46 8.05 3menA1 ARG 32 HA -0.06 -0.03 0.43 -0.75 4.34 3.92 3menA1 ARG 32 HB2 -0.01 0.12 0.08 -0.04 1.90 2.05 3menA1 ARG 32 HB3 -0.04 0.03 0.02 -0.04 1.80 1.76 3menA1 ARG 32 HG2 -0.02 -0.05 0.11 -0.04 1.67 1.67 3menA1 ARG 32 HG3 -0.00 -0.05 0.19 -0.04 1.67 1.76 3menA1 ARG 32 HD2 0.21 0.09 0.17 -0.04 3.22 3.64 3menA1 ARG 32 HD3 0.06 -0.00 0.07 -0.04 3.22 3.31 3menA1 ALA 33 H -0.04 0.38 -0.21 -0.55 8.40 7.99 3menA1 ALA 33 HA -0.14 0.05 0.39 -0.75 4.34 3.89 3menA1 ALA 33 HB3 -0.11 0.04 0.03 -0.04 1.41 1.33 3menA1 ALA 34 H -0.10 0.31 -0.12 -0.55 8.40 7.95 3menA1 ALA 34 HA -0.18 0.04 0.45 -0.75 4.34 3.90 3menA1 ALA 34 HB3 -0.07 0.02 0.08 -0.04 1.41 1.41 3menA1 ARG 35 H -0.11 0.54 -0.13 -0.55 8.46 8.20 3menA1 ARG 35 HA -0.10 0.04 0.43 -0.75 4.34 3.95 3menA1 ARG 35 HB2 -0.12 0.11 0.13 -0.04 1.90 1.98 3menA1 ARG 35 HB3 -0.12 -0.16 0.06 -0.04 1.80 1.54 3menA1 ARG 35 HG2 -0.08 0.17 0.03 -0.04 1.67 1.75 3menA1 ARG 35 HG3 -0.09 0.07 0.05 -0.04 1.67 1.66 3menA1 ARG 35 HD2 -0.07 -0.02 -0.01 -0.04 3.22 3.07 3menA1 ARG 35 HD3 -0.07 -0.02 -0.15 -0.04 3.22 2.94 3menA1 LEU 36 H -0.14 0.44 -0.18 -0.55 8.37 7.94 3menA1 LEU 36 HA -0.12 -0.02 0.32 -0.75 4.35 3.78 3menA1 LEU 36 HB2 -0.11 0.10 0.14 -0.04 1.64 1.72 3menA1 LEU 36 HB3 0.03 -0.00 -0.02 -0.04 1.64 1.61 3menA1 LEU 36 HG -0.09 0.05 0.03 -0.04 1.64 1.58 3menA1 LEU 36 HD13 0.09 -0.00 -0.06 -0.04 0.93 0.92 3menA1 LEU 36 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.65 3menA1 VAL 37 H -0.30 0.74 -0.06 -0.55 8.24 8.07 3menA1 VAL 37 HA -0.42 0.04 0.46 -0.75 4.13 3.45 3menA1 VAL 37 HB -0.37 0.07 0.13 -0.04 2.12 1.90 3menA1 VAL 37 HG13 -0.74 -0.01 -0.15 -0.04 0.97 0.03 3menA1 VAL 37 HG23 -0.70 0.02 -0.02 -0.04 0.95 0.21 3menA1 ALA 38 H -0.19 0.49 -0.21 -0.55 8.40 7.96 3menA1 ALA 38 HA 0.01 0.01 0.47 -0.75 4.34 4.08 3menA1 ALA 38 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 3menA1 ALA 39 H -0.15 0.43 -0.23 -0.55 8.40 7.91 3menA1 ALA 39 HA -0.12 0.01 0.49 -0.75 4.34 3.96 3menA1 ALA 39 HB3 -0.14 -0.00 0.08 -0.04 1.41 1.31 3menA1 ALA 40 H -0.20 0.52 -0.07 -0.55 8.40 8.10 3menA1 ALA 40 HA -0.44 0.02 0.37 -0.75 4.34 3.54 3menA1 ALA 40 HB3 -0.14 0.03 0.04 -0.04 1.41 1.30 3menA1 PHE 41 H -0.19 0.56 -0.18 -0.55 8.34 7.98 3menA1 PHE 41 HA -0.05 0.10 0.44 -0.75 4.62 4.36 3menA1 PHE 41 HB2 -0.07 0.07 0.18 -0.04 3.15 3.28 3menA1 PHE 41 HB3 -0.05 -0.05 0.02 -0.04 3.06 2.94 3menA1 PHE 41 HD2 -0.04 0.03 -0.03 -0.04 7.28 7.20 3menA1 PHE 41 HE2 -0.03 -0.04 -0.01 -0.04 7.38 7.26 3menA1 PHE 41 HZ -0.02 -0.03 -0.01 -0.04 7.32 7.22 3menA1 ALA 42 H -0.00 0.48 -0.13 -0.55 8.40 8.20 3menA1 ALA 42 HA -0.01 -0.00 0.32 -0.75 4.34 3.90 3menA1 ALA 42 HB3 -0.05 -0.02 0.11 -0.04 1.41 1.41 3menA1 MET 43 H -0.19 0.35 -0.49 -0.55 8.47 7.59 3menA1 MET 43 HA -0.11 0.12 0.84 -0.75 4.52 4.62 3menA1 MET 43 HB2 -0.81 0.06 0.07 -0.04 2.15 1.43 3menA1 MET 43 HB3 -0.61 0.01 0.07 -0.04 2.03 1.46 3menA1 MET 43 HG2 -0.17 -0.01 -0.04 -0.04 2.63 2.37 3menA1 MET 43 HG3 -0.24 0.01 -0.11 -0.04 2.56 2.18 3menA1 MET 43 HE3 -0.86 0.03 -0.26 -0.04 2.10 0.97 3menA1 GLY 44 H -0.01 0.45 -0.18 -0.55 8.43 8.14 3menA1 GLY 44 HA2 0.07 -0.00 0.29 -0.51 4.01 3.85 3menA1 GLY 44 HA3 0.08 0.04 0.42 -0.51 4.01 4.05 3menA1 PHE 45 H 0.11 0.30 -0.11 -0.55 8.34 8.08 3menA1 PHE 45 HA -0.02 0.09 0.42 -0.75 4.62 4.35 3menA1 PHE 45 HB2 -0.08 -0.07 0.05 -0.04 3.15 3.02 3menA1 PHE 45 HB3 -0.07 0.08 -0.07 -0.04 3.06 2.95 3menA1 PHE 45 HD2 -0.17 -0.01 -0.15 -0.04 7.28 6.91 3menA1 PHE 45 HE2 -0.71 0.06 -0.06 -0.04 7.38 6.63 3menA1 PHE 45 HZ -0.08 0.04 -0.07 -0.04 7.32 7.17 3menA1 PRO 46 HA 0.10 0.05 0.67 -0.51 4.44 4.75 3menA1 PRO 46 HB2 -0.02 -0.03 -0.03 -0.04 2.28 2.16 3menA1 PRO 46 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 3menA1 PRO 46 HG2 -0.08 -0.10 0.08 -0.04 2.03 1.89 3menA1 PRO 46 HG3 -0.02 0.04 0.01 -0.04 2.03 2.02 3menA1 PRO 46 HD2 -0.07 0.19 0.07 -0.04 3.68 3.83 3menA1 PRO 46 HD3 0.04 0.24 0.15 -0.04 3.65 4.03 3menA1 VAL 47 H 0.15 0.17 0.15 -0.55 8.24 8.16 3menA1 VAL 47 HA -0.03 0.33 0.91 -0.75 4.13 4.59 3menA1 VAL 47 HB 0.13 -0.05 0.14 -0.04 2.12 2.29 3menA1 VAL 47 HG13 -0.06 -0.02 -0.13 -0.04 0.97 0.72 3menA1 VAL 47 HG23 -0.20 0.05 -0.13 -0.04 0.95 0.63 3menA1 ARG 48 H -0.09 0.75 0.40 -0.55 8.46 8.97 3menA1 ARG 48 HA 0.04 0.12 1.01 -0.75 4.34 4.74 3menA1 ARG 48 HB2 -0.21 0.02 -0.03 -0.04 1.90 1.64 3menA1 ARG 48 HB3 0.09 0.07 -0.05 -0.04 1.80 1.87 3menA1 ARG 48 HG2 0.01 0.01 -0.06 -0.04 1.67 1.59 3menA1 ARG 48 HG3 -0.04 -0.03 -0.46 -0.04 1.67 1.10 3menA1 ARG 48 HD2 -0.04 0.00 -0.08 -0.04 3.22 3.06 3menA1 ARG 48 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.16 3menA1 GLU 49 H 0.04 0.09 0.17 -0.55 8.60 8.36 3menA1 GLU 49 HA 0.06 0.23 0.71 -0.75 4.29 4.53 3menA1 GLU 49 HB2 -0.04 -0.04 0.17 -0.04 2.09 2.13 3menA1 GLU 49 HB3 -0.06 0.08 -0.05 -0.04 1.99 1.92 3menA1 GLU 49 HG2 -0.49 -0.06 0.21 -0.04 2.34 1.95 3menA1 GLU 49 HG3 -0.16 0.04 0.14 -0.04 2.34 2.31 3menA1 PRO 50 HA 0.10 0.05 0.43 -0.51 4.44 4.50 3menA1 PRO 50 HB2 0.20 0.22 -0.18 -0.04 2.28 2.49 3menA1 PRO 50 HB3 0.03 -0.01 -0.03 -0.04 2.02 1.97 3menA1 PRO 50 HG2 0.50 -0.00 -0.04 -0.04 2.03 2.44 3menA1 PRO 50 HG3 0.27 0.01 -0.10 -0.04 2.03 2.16 3menA1 PRO 50 HD2 0.18 -0.01 0.09 -0.04 3.68 3.90 3menA1 PRO 50 HD3 0.21 0.09 -0.03 -0.04 3.65 3.88 3menA1 ASP 51 H 0.05 0.10 0.11 -0.55 8.40 8.11 3menA1 ASP 51 HA 0.05 0.08 0.60 -0.75 4.63 4.61 3menA1 ASP 51 HB2 -0.53 0.01 0.01 -0.04 2.71 2.16 3menA1 ASP 51 HB3 -0.34 0.01 0.02 -0.04 2.70 2.35 3menA1 ASP 52 H 0.01 0.16 0.07 -0.55 8.40 8.10 3menA1 ASP 52 HA -0.03 0.11 0.74 -0.75 4.63 4.70 3menA1 ASP 52 HB2 0.36 0.04 0.09 -0.04 2.71 3.16 3menA1 ASP 52 HB3 0.06 0.03 0.18 -0.04 2.70 2.92 3menA1 PHE 53 H 0.11 0.24 0.02 -0.55 8.34 8.15 3menA1 PHE 53 HA -0.03 0.19 0.67 -0.75 4.62 4.70 3menA1 PHE 53 HB2 -0.14 0.00 0.02 -0.04 3.15 2.99 3menA1 PHE 53 HB3 -0.07 0.02 0.07 -0.04 3.06 3.04 3menA1 PHE 53 HD2 -0.07 0.04 -0.06 -0.04 7.28 7.14 3menA1 PHE 53 HE2 -0.09 0.01 -0.06 -0.04 7.38 7.19 3menA1 PHE 53 HZ -0.08 0.03 -0.05 -0.04 7.32 7.17 3menA1 GLY 54 H -0.02 -0.03 -0.29 -0.55 8.43 7.54 3menA1 GLY 54 HA2 0.10 0.02 0.24 -0.51 4.01 3.86 3menA1 GLY 54 HA3 0.05 0.12 0.45 -0.51 4.01 4.12 3menA1 ILE 55 H 0.09 0.14 0.15 -0.55 8.25 8.08 3menA1 ILE 55 HA 0.12 0.14 0.45 -0.75 4.18 4.14 3menA1 ILE 55 HB 0.17 0.00 0.05 -0.04 1.89 2.07 3menA1 ILE 55 HG12 0.16 0.03 -0.04 -0.04 1.49 1.60 3menA1 ILE 55 HG13 0.14 -0.05 -0.02 -0.04 1.21 1.24 3menA1 ILE 55 HG23 0.07 0.01 -0.04 -0.04 0.93 0.93 3menA1 ILE 55 HD13 0.40 0.01 -0.03 -0.04 0.88 1.22 3menA1 ALA 56 H 0.05 0.10 -0.02 -0.55 8.40 7.97 3menA1 ALA 56 HA 0.04 0.01 0.22 -0.75 4.34 3.85 3menA1 ALA 56 HB3 0.03 0.05 0.03 -0.04 1.41 1.47 3menA1 PRO 57 HA -0.00 0.15 0.53 -0.51 4.44 4.61 3menA1 PRO 57 HB2 -0.06 0.00 -0.14 -0.04 2.28 2.04 3menA1 PRO 57 HB3 -0.05 0.09 0.02 -0.04 2.02 2.04 3menA1 PRO 57 HG2 0.02 0.06 -0.08 -0.04 2.03 1.99 3menA1 PRO 57 HG3 0.02 0.07 -0.04 -0.04 2.03 2.03 3menA1 PRO 57 HD2 0.01 0.19 -0.49 -0.04 3.68 3.35 3menA1 PRO 57 HD3 0.04 0.05 -0.04 -0.04 3.65 3.65 3menA1 ILE 58 H 0.00 0.33 -0.34 -0.55 8.25 7.69 3menA1 ILE 58 HA 0.05 0.06 0.55 -0.75 4.18 4.08 3menA1 ILE 58 HB 0.06 0.15 0.16 -0.04 1.89 2.21 3menA1 ILE 58 HG12 -0.11 -0.05 -0.07 -0.04 1.49 1.22 3menA1 ILE 58 HG13 -0.12 0.03 -0.09 -0.04 1.21 0.99 3menA1 ILE 58 HG23 0.15 -0.03 -0.11 -0.04 0.93 0.90 3menA1 ILE 58 HD13 -0.35 -0.01 -0.03 -0.04 0.88 0.45 3menA1 ALA 59 H 0.07 0.54 0.01 -0.55 8.40 8.47 3menA1 ALA 59 HA 0.10 0.14 0.42 -0.75 4.34 4.25 3menA1 ALA 59 HB3 0.05 -0.02 0.01 -0.04 1.41 1.41 3menA1 ALA 60 H 0.02 0.19 -0.61 -0.55 8.40 7.46 3menA1 ALA 60 HA 0.01 0.02 0.36 -0.75 4.34 3.97 3menA1 ALA 60 HB3 0.01 0.05 0.04 -0.04 1.41 1.47 3menA1 VAL 61 H -0.01 0.26 -0.49 -0.55 8.24 7.44 3menA1 VAL 61 HA -0.14 0.16 0.71 -0.75 4.13 4.11 3menA1 VAL 61 HB -0.15 0.07 0.07 -0.04 2.12 2.07 3menA1 VAL 61 HG13 -0.57 -0.04 -0.21 -0.04 0.97 0.11 3menA1 VAL 61 HG23 -0.07 -0.02 -0.28 -0.04 0.95 0.54 3menA1 HIS 62 H 0.06 0.45 0.16 -0.55 8.41 8.54 3menA1 HIS 62 HA 0.05 0.17 0.79 -0.75 4.63 4.88 3menA1 HIS 62 HB2 0.12 -0.04 -0.03 -0.04 3.26 3.28 3menA1 HIS 62 HB3 0.26 0.02 -0.00 -0.04 3.20 3.44 3menA1 HIS 62 HD2 0.07 0.02 -0.01 -0.04 6.97 7.01 3menA1 HIS 62 HE1 0.05 0.10 -0.28 -0.04 7.75 7.57 3menA1 ASP 63 H 0.21 0.49 0.24 -0.55 8.40 8.80 3menA1 ASP 63 HA 0.07 0.11 0.54 -0.75 4.63 4.60 3menA1 ASP 63 HB2 0.09 0.11 0.07 -0.04 2.71 2.94 3menA1 ASP 63 HB3 0.18 0.07 0.14 -0.04 2.70 3.04 3menA1 THR 64 H -0.01 0.23 0.21 -0.55 8.28 8.16 3menA1 THR 64 HA 0.04 0.10 0.32 -0.75 4.39 4.10 3menA1 THR 64 HB -0.06 -0.01 0.02 -0.04 4.32 4.23 3menA1 THR 64 HG23 0.00 0.05 0.05 -0.04 1.22 1.28 3menA1 HIS 65 H -0.02 0.12 -0.16 -0.55 8.41 7.81 3menA1 HIS 65 HA 0.03 0.10 0.50 -0.75 4.63 4.51 3menA1 HIS 65 HB2 0.12 0.01 0.05 -0.04 3.26 3.40 3menA1 HIS 65 HB3 0.13 0.06 0.01 -0.04 3.20 3.35 3menA1 HIS 65 HD2 0.03 -0.01 -0.01 -0.04 6.97 6.94 3menA1 HIS 65 HE1 0.04 0.04 -0.00 -0.04 7.75 7.78 3menA1 TYR 66 H 0.21 0.18 -0.35 -0.55 8.29 7.78 3menA1 TYR 66 HA -0.60 0.08 0.48 -0.75 4.56 3.77 3menA1 TYR 66 HB2 0.05 0.02 0.10 -0.04 3.06 3.19 3menA1 TYR 66 HB3 0.06 0.24 0.18 -0.04 2.98 3.42 3menA1 TYR 66 HD2 -0.10 0.04 -0.05 -0.04 7.15 7.00 3menA1 TYR 66 HE2 -0.04 0.09 -0.02 -0.04 6.85 6.84 3menA1 LEU 67 H 0.03 0.38 -0.14 -0.55 8.37 8.09 3menA1 LEU 67 HA -0.25 0.04 0.20 -0.75 4.35 3.58 3menA1 LEU 67 HB2 0.01 0.06 0.06 -0.04 1.64 1.72 3menA1 LEU 67 HB3 0.10 -0.05 -0.03 -0.04 1.64 1.63 3menA1 LEU 67 HG 0.13 0.23 -0.14 -0.04 1.64 1.82 3menA1 LEU 67 HD13 0.15 -0.01 -0.18 -0.04 0.93 0.85 3menA1 LEU 67 HD23 0.08 -0.01 -0.13 -0.04 0.89 0.79 3menA1 ARG 68 H -0.07 0.57 -0.20 -0.55 8.46 8.21 3menA1 ARG 68 HA -0.25 0.01 0.47 -0.75 4.34 3.82 3menA1 PHE 69 H 0.01 0.57 -0.20 -0.55 8.34 8.16 3menA1 PHE 69 HA -0.10 -0.05 0.36 -0.75 4.62 4.08 3menA1 PHE 69 HB2 -0.13 0.00 0.12 -0.04 3.15 3.10 3menA1 PHE 69 HB3 -0.36 0.18 0.25 -0.04 3.06 3.09 3menA1 PHE 69 HD2 0.00 0.03 -0.06 -0.04 7.28 7.21 3menA1 PHE 69 HE2 0.20 0.01 -0.15 -0.04 7.38 7.40 3menA1 PHE 69 HZ 0.15 -0.01 -0.16 -0.04 7.32 7.25 3menA1 LEU 70 H -0.28 0.73 -0.17 -0.55 8.37 8.10 3menA1 LEU 70 HA -0.43 -0.05 0.16 -0.75 4.35 3.29 3menA1 LEU 70 HB2 -0.44 0.13 0.05 -0.04 1.64 1.34 3menA1 LEU 70 HB3 -0.20 0.08 0.05 -0.04 1.64 1.53 3menA1 LEU 70 HG 0.31 -0.11 -0.07 -0.04 1.64 1.73 3menA1 LEU 70 HD13 0.15 -0.01 -0.01 -0.04 0.93 1.01 3menA1 LEU 70 HD23 0.14 0.00 -0.11 -0.04 0.89 0.88 3menA1 GLU 71 H -0.74 0.49 -0.35 -0.55 8.60 7.45 3menA1 GLU 71 HA -1.59 -0.06 0.35 -0.75 4.29 2.23 3menA1 GLU 71 HB2 -1.96 0.04 0.10 -0.04 2.09 0.24 3menA1 GLU 71 HB3 -0.75 0.10 0.15 -0.04 1.99 1.45 3menA1 GLU 71 HG2 -0.58 -0.01 -0.10 -0.04 2.34 1.61 3menA1 GLU 71 HG3 -1.31 -0.07 0.04 -0.04 2.34 0.96 3menA1 THR 72 H -0.42 0.56 -0.12 -0.55 8.28 7.76 3menA1 THR 72 HA -0.21 0.15 0.87 -0.75 4.39 4.45 3menA1 THR 72 HB -0.12 -0.09 0.10 -0.04 4.32 4.17 3menA1 THR 72 HG23 -0.20 0.01 -0.06 -0.04 1.22 0.93 3menA1 VAL 73 H -0.40 0.46 -0.08 -0.55 8.24 7.67 3menA1 VAL 73 HA -0.15 -0.01 0.16 -0.75 4.13 3.38 3menA1 VAL 73 HB -1.24 0.13 0.02 -0.04 2.12 0.98 3menA1 VAL 73 HG13 -0.31 0.06 -0.01 -0.04 0.97 0.66 3menA1 VAL 73 HG23 0.04 -0.02 -0.07 -0.04 0.95 0.86 3menA1 HIS 74 H -0.02 0.21 -0.14 -0.55 8.41 7.91 3menA1 HIS 74 HA 0.03 0.10 0.44 -0.75 4.63 4.44 3menA1 HIS 74 HB2 -0.06 0.09 -0.05 -0.04 3.26 3.20 3menA1 HIS 74 HB3 -0.05 0.01 0.03 -0.04 3.20 3.15 3menA1 HIS 74 HD2 -0.04 0.14 0.12 -0.04 6.97 7.14 3menA1 HIS 74 HE1 -0.02 0.00 0.00 -0.04 7.75 7.69 3menA1 ARG 75 H 0.01 0.16 -0.20 -0.55 8.46 7.87 3menA1 ARG 75 HA -0.05 0.05 0.46 -0.75 4.34 4.05 3menA1 ARG 75 HB2 -0.01 -0.02 0.13 -0.04 1.90 1.96 3menA1 ARG 75 HB3 -0.05 0.17 0.13 -0.04 1.80 2.01 3menA1 ARG 75 HG2 -0.05 -0.00 -0.13 -0.04 1.67 1.45 3menA1 ARG 75 HG3 -0.02 -0.01 0.05 -0.04 1.67 1.64 3menA1 ARG 75 HD2 -0.04 -0.01 -0.00 -0.04 3.22 3.13 3menA1 ARG 75 HD3 -0.04 0.00 0.03 -0.04 3.22 3.17 3menA1 GLU 76 H -0.02 0.45 -0.15 -0.55 8.60 8.33 3menA1 GLU 76 HA -0.05 0.06 0.46 -0.75 4.29 4.00 3menA1 GLU 76 HB2 0.05 0.05 0.10 -0.04 2.09 2.26 3menA1 GLU 76 HB3 0.02 -0.12 0.05 -0.04 1.99 1.90 3menA1 GLU 76 HG2 -0.04 0.16 0.01 -0.04 2.34 2.42 3menA1 GLU 76 HG3 -0.00 -0.05 -0.05 -0.04 2.34 2.19 3menA1 TRP 77 H 0.17 0.65 -0.08 -0.55 7.97 8.17 3menA1 TRP 77 HA -0.03 -0.05 0.42 -0.75 4.62 4.20 3menA1 TRP 77 HB2 0.01 -0.01 0.09 -0.04 3.23 3.28 3menA1 TRP 77 HB3 -0.13 0.11 0.04 -0.04 3.23 3.20 3menA1 TRP 77 HD1 0.02 0.13 -0.44 -0.04 7.22 6.89 3menA1 TRP 77 HE1 0.21 0.30 -0.42 -0.04 10.20 10.25 3menA1 TRP 77 HE3 0.22 -0.04 -0.05 -0.04 7.59 7.69 3menA1 TRP 77 HZ2 0.07 0.11 0.07 -0.04 7.44 7.66 3menA1 TRP 77 HZ3 0.23 -0.03 -0.01 -0.04 7.13 7.28 3menA1 TRP 77 HH2 -0.04 0.05 0.10 -0.04 7.19 7.25 3menA1 LYS 78 H -0.07 0.42 -0.24 -0.55 8.42 7.98 3menA1 LYS 78 HA -0.06 0.09 0.42 -0.75 4.32 4.03 3menA1 LYS 78 HB2 -0.31 0.02 0.12 -0.04 1.87 1.66 3menA1 LYS 78 HB3 -0.13 0.08 0.15 -0.04 1.79 1.86 3menA1 LYS 78 HG2 -0.06 0.00 -0.09 -0.04 1.46 1.27 3menA1 LYS 78 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 3menA1 LYS 78 HD2 0.03 -0.03 -0.00 -0.04 1.69 1.64 3menA1 LYS 78 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.61 3menA1 LYS 78 HE2 0.05 -0.05 0.00 -0.04 2.99 2.95 3menA1 LYS 78 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 3menA1 ALA 79 H -0.14 0.24 -0.38 -0.55 8.40 7.58 3menA1 ALA 79 HA -0.15 0.04 0.53 -0.75 4.34 4.01 3menA1 ALA 79 HB3 -0.13 -0.01 0.10 -0.04 1.41 1.33 3menA1 MET 80 H -0.43 0.26 -0.43 -0.55 8.47 7.33 3menA1 MET 80 HA -0.66 0.02 0.68 -0.75 4.52 3.80 3menA1 MET 80 HB2 -1.20 0.27 0.08 -0.04 2.15 1.26 3menA1 MET 80 HB3 -2.37 -0.08 0.13 -0.04 2.03 -0.33 3menA1 MET 80 HG2 -0.65 0.16 0.07 -0.04 2.63 2.18 3menA1 MET 80 HG3 -1.49 -0.11 0.04 -0.04 2.56 0.96 3menA1 MET 80 HE3 -0.30 0.08 -0.19 -0.04 2.10 1.65 3menA1 PRO 81 HA -0.21 0.05 0.36 -0.51 4.44 4.13 3menA1 PRO 81 HB2 -0.07 -0.06 0.05 -0.04 2.28 2.16 3menA1 PRO 81 HB3 -0.07 -0.01 0.13 -0.04 2.02 2.03 3menA1 PRO 81 HG2 -0.15 0.03 0.09 -0.04 2.03 1.95 3menA1 PRO 81 HG3 -0.21 0.06 0.10 -0.04 2.03 1.94 3menA1 PRO 81 HD2 -1.56 0.07 0.19 -0.04 3.68 2.35 3menA1 PRO 81 HD3 -0.63 0.15 0.21 -0.04 3.65 3.34 3menA1 GLU 82 H -0.07 0.12 0.18 -0.55 8.60 8.29 3menA1 GLU 82 HA -0.00 0.21 0.47 -0.75 4.29 4.21 3menA1 ASP 83 H 0.06 0.02 -0.22 -0.55 8.40 7.71 3menA1 ASP 83 HA 0.11 0.07 0.46 -0.75 4.63 4.52 3menA1 ASP 83 HB2 0.09 -0.04 0.07 -0.04 2.71 2.79 3menA1 ASP 83 HB3 0.24 0.02 -0.08 -0.04 2.70 2.84 3menA1 TRP 84 H 0.32 0.56 -0.39 -0.55 7.97 7.91 3menA1 TRP 84 HA 0.04 0.01 0.58 -0.75 4.62 4.50 3menA1 TRP 84 HB2 -0.38 0.30 -0.02 -0.04 3.23 3.09 3menA1 TRP 84 HB3 -0.43 -0.06 0.06 -0.04 3.23 2.76 3menA1 TRP 84 HD1 -0.12 -0.15 -0.21 -0.04 7.22 6.70 3menA1 TRP 84 HE1 -0.14 -0.04 -0.01 -0.04 10.20 9.98 3menA1 TRP 84 HE3 -2.43 0.06 0.01 -0.04 7.59 5.19 3menA1 TRP 84 HZ2 -0.16 -0.01 0.02 -0.04 7.44 7.24 3menA1 TRP 84 HZ3 -0.59 -0.11 -0.01 -0.04 7.13 6.38 3menA1 TRP 84 HH2 -0.19 -0.09 0.02 -0.04 7.19 6.89 3menA1 GLY 85 H 0.24 0.38 -0.44 -0.55 8.43 8.07 3menA1 GLY 85 HA2 0.18 0.03 0.30 -0.51 4.01 4.02 3menA1 GLY 85 HA3 0.25 0.00 0.47 -0.51 4.01 4.22 3menA1 ASP 86 H 0.16 0.05 0.14 -0.55 8.40 8.21 3menA1 ASP 86 HA 0.23 0.26 0.50 -0.75 4.63 4.86 3menA1 ASP 86 HB2 0.11 0.00 0.08 -0.04 2.71 2.86 3menA1 ASP 86 HB3 0.10 -0.06 0.04 -0.04 2.70 2.74 3menA1 GLU 87 H 0.07 0.19 -0.12 -0.55 8.60 8.20 3menA1 GLU 87 HA -0.08 0.27 0.93 -0.75 4.29 4.65 3menA1 GLU 87 HB2 -0.08 -0.01 0.05 -0.04 2.09 2.01 3menA1 GLU 87 HB3 -0.15 0.03 -0.14 -0.04 1.99 1.69 3menA1 GLU 87 HG2 -0.05 -0.04 -0.17 -0.04 2.34 2.04 3menA1 GLU 87 HG3 0.00 -0.04 -0.35 -0.04 2.34 1.91 3menA1 ALA 88 H -0.42 0.47 0.25 -0.55 8.40 8.16 3menA1 ALA 88 HA -2.95 0.13 0.59 -0.75 4.34 1.35 3menA1 ALA 88 HB3 -0.34 -0.01 0.05 -0.04 1.41 1.07 3menA1 MET 89 H -1.11 0.38 0.24 -0.55 8.47 7.43 3menA1 MET 89 HA -0.10 0.09 0.58 -0.75 4.52 4.34 3menA1 MET 89 HB2 -0.07 0.02 -0.16 -0.04 2.15 1.91 3menA1 MET 89 HB3 -0.03 0.01 -0.02 -0.04 2.03 1.94 3menA1 MET 89 HG2 -0.14 -0.01 -0.20 -0.04 2.63 2.23 3menA1 MET 89 HG3 -0.26 0.13 -0.61 -0.04 2.56 1.78 3menA1 MET 89 HE3 -0.01 0.01 -0.11 -0.04 2.10 1.95 3menA1 SER 90 H 0.07 0.19 0.07 -0.55 8.46 8.24 3menA1 SER 90 HA 0.16 0.08 0.76 -0.75 4.49 4.74 3menA1 SER 90 HB2 0.14 0.16 -0.12 -0.04 3.95 4.08 3menA1 SER 90 HB3 0.15 0.04 0.04 -0.04 3.93 4.12 3menA1 ASN 91 H 0.06 0.17 0.09 -0.55 8.53 8.30 3menA1 ASN 91 HA 0.15 0.21 0.65 -0.75 4.76 5.01 3menA1 ASN 91 HB2 -0.19 0.00 0.14 -0.04 2.88 2.80 3menA1 ASN 91 HB3 -0.07 0.03 -0.05 -0.04 2.79 2.66 3menA1 ASN 91 HD21 -0.19 -0.02 -0.09 -0.04 7.03 6.69 3menA1 ASN 91 HD22 -0.22 -0.00 -0.03 -0.04 7.74 7.45 3menA1 ILE 92 H 0.03 0.18 -0.03 -0.55 8.25 7.88 3menA1 ILE 92 HA -0.45 0.16 0.78 -0.75 4.18 3.91 3menA1 ILE 92 HB -0.04 -0.00 0.12 -0.04 1.89 1.93 3menA1 ILE 92 HG12 -0.16 0.05 -0.00 -0.04 1.49 1.33 3menA1 ILE 92 HG13 -0.18 -0.01 -0.53 -0.04 1.21 0.45 3menA1 ILE 92 HG23 -0.07 -0.00 -0.13 -0.04 0.93 0.69 3menA1 ILE 92 HD13 -0.06 -0.01 -0.07 -0.04 0.88 0.70 3menA1 PHE 93 H -0.14 0.17 -0.04 -0.55 8.34 7.78 3menA1 PHE 93 HA -0.01 0.24 0.12 -0.75 4.62 4.21 3menA1 PHE 93 HB2 -0.01 -0.01 0.12 -0.04 3.15 3.22 3menA1 PHE 93 HB3 -0.01 0.05 0.06 -0.04 3.06 3.12 3menA1 PHE 93 HD2 0.00 0.05 -0.34 -0.04 7.28 6.95 3menA1 PHE 93 HE2 -0.01 0.10 -0.23 -0.04 7.38 7.20 3menA1 PHE 93 HZ -0.08 -0.01 -0.08 -0.04 7.32 7.11 3menA1 VAL 94 H 0.06 0.43 -0.07 -0.55 8.24 8.12 3menA1 VAL 94 HA 0.03 0.13 0.92 -0.75 4.13 4.45 3menA1 VAL 94 HB -0.01 -0.03 -0.04 -0.04 2.12 2.00 3menA1 VAL 94 HG13 -0.01 0.02 -0.33 -0.04 0.97 0.61 3menA1 VAL 94 HG23 -0.01 -0.04 -0.24 -0.04 0.95 0.62 3menA1 ARG 95 H -0.01 0.13 0.12 -0.55 8.46 8.15 3menA1 ARG 95 HA -0.07 0.17 0.66 -0.75 4.34 4.34 3menA1 GLU 96 H -0.02 0.22 0.02 -0.55 8.60 8.28 3menA1 GLU 96 HA -0.02 -0.04 0.13 -0.75 4.29 3.61 3menA1 PRO 97 HA -0.01 0.07 0.35 -0.51 4.44 4.34 3menA1 PRO 97 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.19 3menA1 PRO 97 HB3 -0.01 0.03 0.05 -0.04 2.02 2.06 3menA1 PRO 97 HG2 -0.01 0.03 0.07 -0.04 2.03 2.09 3menA1 PRO 97 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 3menA1 PRO 97 HD2 -0.01 0.06 0.26 -0.04 3.68 3.95 3menA1 PRO 97 HD3 -0.01 0.15 0.30 -0.04 3.65 4.05 3menA1 ASN 98 H -0.02 0.23 0.03 -0.55 8.53 8.23 3menA1 ASN 98 HA -0.02 0.04 0.63 -0.75 4.76 4.66 3menA1 ASN 98 HB2 -0.03 0.12 -0.60 -0.04 2.88 2.33 3menA1 ASN 98 HB3 -0.05 0.15 -0.02 -0.04 2.79 2.84 3menA1 ASN 98 HD21 -0.05 0.20 0.07 -0.04 7.03 7.20 3menA1 ASN 98 HD22 -0.06 0.36 -0.05 -0.04 7.74 7.95 3menA1 ALA 99 H -0.01 0.16 0.09 -0.55 8.40 8.10 3menA1 ALA 99 HA -0.01 0.14 0.38 -0.75 4.34 4.08 3menA1 ALA 99 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 3menA1 LEU 100 H -0.02 0.07 -0.40 -0.55 8.37 7.48 3menA1 LEU 100 HA -0.00 -0.00 0.03 -0.75 4.35 3.62 3menA1 LEU 100 HB2 -0.03 0.15 0.11 -0.04 1.64 1.82 3menA1 LEU 100 HB3 -0.01 -0.06 0.13 -0.04 1.64 1.66 3menA1 LEU 100 HG -0.04 0.12 -0.33 -0.04 1.64 1.34 3menA1 LEU 100 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 3menA1 LEU 100 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.71 3menA1 ARG 101 H 0.01 0.00 -0.38 -0.55 8.46 7.54 3menA1 ARG 101 HA 0.01 0.17 0.90 -0.75 4.34 4.66 3menA1 ARG 101 HB2 0.01 -0.07 0.09 -0.04 1.90 1.89 3menA1 ARG 101 HB3 0.01 0.00 -0.01 -0.04 1.80 1.76 3menA1 ARG 101 HG2 -0.00 0.03 -0.03 -0.04 1.67 1.62 3menA1 ARG 101 HG3 -0.00 0.19 -0.26 -0.04 1.67 1.56 3menA1 ARG 101 HD2 -0.00 0.04 -0.02 -0.04 3.22 3.20 3menA1 ARG 101 HD3 -0.00 -0.06 -0.01 -0.04 3.22 3.10 3menA1 GLY 102 H 0.04 0.20 0.03 -0.55 8.43 8.16 3menA1 GLY 102 HA2 0.04 0.08 0.36 -0.51 4.01 3.98 3menA1 GLY 102 HA3 0.05 0.15 0.66 -0.51 4.01 4.36 3menA1 VAL 103 H 0.09 0.24 0.12 -0.55 8.24 8.13 3menA1 VAL 103 HA 0.26 0.09 0.22 -0.75 4.13 3.95 3menA1 VAL 103 HB 0.13 0.04 0.06 -0.04 2.12 2.31 3menA1 VAL 103 HG13 0.18 0.03 -0.12 -0.04 0.97 1.02 3menA1 VAL 103 HG23 0.40 0.02 -0.04 -0.04 0.95 1.29 3menA1 LEU 104 H 0.22 0.10 -0.14 -0.55 8.37 8.00 3menA1 LEU 104 HA 0.35 0.14 0.51 -0.75 4.35 4.59 3menA1 LEU 104 HB2 0.32 0.03 0.09 -0.04 1.64 2.03 3menA1 LEU 104 HB3 0.15 0.00 0.02 -0.04 1.64 1.76 3menA1 LEU 104 HG 0.05 0.00 -0.11 -0.04 1.64 1.54 3menA1 LEU 104 HD13 0.04 0.00 0.06 -0.04 0.93 1.00 3menA1 LEU 104 HD23 -0.00 0.02 -0.02 -0.04 0.89 0.85 3menA1 ALA 105 H 0.11 0.16 -0.28 -0.55 8.40 7.84 3menA1 ALA 105 HA 0.04 0.11 0.53 -0.75 4.34 4.26 3menA1 ALA 105 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 3menA1 GLN 106 H 0.14 0.39 -0.33 -0.55 8.47 8.12 3menA1 GLN 106 HA -0.02 0.08 0.44 -0.75 4.36 4.11 3menA1 GLN 106 HB2 0.38 0.03 0.05 -0.04 2.15 2.57 3menA1 GLN 106 HB3 0.22 -0.01 0.01 -0.04 2.02 2.20 3menA1 GLN 106 HG2 0.10 -0.07 -0.16 -0.04 2.40 2.24 3menA1 GLN 106 HG3 0.19 0.00 -0.29 -0.04 2.39 2.24 3menA1 GLN 106 HE21 0.07 -0.02 0.00 -0.04 6.97 6.98 3menA1 GLN 106 HE22 0.06 0.09 0.00 -0.04 7.69 7.81 3menA1 ALA 107 H 0.26 0.71 -0.05 -0.55 8.40 8.78 3menA1 ALA 107 HA 0.10 -0.02 0.33 -0.75 4.34 4.00 3menA1 ALA 107 HB3 0.32 -0.00 -0.03 -0.04 1.41 1.66 3menA1 ALA 108 H 0.05 0.24 -0.56 -0.55 8.40 7.58 3menA1 ALA 108 HA 0.08 0.06 0.42 -0.75 4.34 4.14 3menA1 ALA 108 HB3 0.02 -0.02 0.15 -0.04 1.41 1.52 3menA1 ARG 109 H -0.15 0.24 -0.24 -0.55 8.46 7.76 3menA1 ARG 109 HA -0.16 0.08 0.63 -0.75 4.34 4.14 3menA1 ARG 109 HB2 -0.24 0.01 0.13 -0.04 1.90 1.76 3menA1 ARG 109 HB3 -0.56 0.07 0.20 -0.04 1.80 1.46 3menA1 ARG 109 HG2 -0.52 -0.08 0.00 -0.04 1.67 1.03 3menA1 ARG 109 HG3 -0.88 0.04 -0.19 -0.04 1.67 0.60 3menA1 ARG 109 HD2 -0.18 -0.08 0.01 -0.04 3.22 2.93 3menA1 ARG 109 HD3 -0.18 -0.01 0.14 -0.04 3.22 3.13 3menA1 HIS 110 H -0.26 0.38 -0.02 -0.55 8.41 7.97 3menA1 HIS 110 HA -0.15 0.29 0.55 -0.75 4.63 4.57 3menA1 HIS 110 HB2 -1.20 0.04 0.01 -0.04 3.26 2.08 3menA1 HIS 110 HB3 -0.08 -0.12 0.10 -0.04 3.20 3.06 3menA1 HIS 110 HD2 -0.55 -0.06 0.02 -0.04 6.97 6.34 3menA1 HIS 110 HE1 0.09 -0.12 -0.08 -0.04 7.75 7.61 3menA1 LEU 111 H 0.01 0.55 -0.15 -0.55 8.37 8.23 3menA1 LEU 111 HA 0.11 0.02 0.85 -0.75 4.35 4.57 3menA1 LEU 111 HB2 0.12 0.12 0.15 -0.04 1.64 1.99 3menA1 LEU 111 HB3 0.11 -0.07 0.02 -0.04 1.64 1.66 3menA1 LEU 111 HG 0.33 -0.06 -0.24 -0.04 1.64 1.63 3menA1 LEU 111 HD13 0.17 -0.02 -0.20 -0.04 0.93 0.84 3menA1 LEU 111 HD23 0.36 0.06 0.01 -0.04 0.89 1.28 3menA1 ALA 112 H 0.00 0.36 0.07 -0.55 8.40 8.28 3menA1 ALA 112 HA -0.03 0.21 0.10 -0.75 4.34 3.87 3menA1 ALA 112 HB3 -0.06 0.01 0.04 -0.04 1.41 1.36 3menA1 ASP 113 H -0.02 0.14 -0.04 -0.55 8.40 7.93 3menA1 ASP 113 HA -0.13 0.22 0.41 -0.75 4.63 4.37 3menA1 ASP 113 HB2 -0.02 -0.08 0.21 -0.04 2.71 2.78 3menA1 ASP 113 HB3 -0.02 0.26 0.11 -0.04 2.70 3.01 3menA1 GLY 114 H -0.01 0.23 0.15 -0.55 8.43 8.25 3menA1 GLY 114 HA2 0.07 0.20 0.64 -0.51 4.01 4.40 3menA1 GLY 114 HA3 0.17 0.17 0.47 -0.51 4.01 4.31 3menA1 SER 115 H -0.01 -0.01 -0.60 -0.55 8.46 7.29 3menA1 SER 115 HA 0.35 0.26 0.77 -0.75 4.49 5.12 3menA1 SER 115 HB2 -0.32 -0.19 0.09 -0.04 3.95 3.49 3menA1 SER 115 HB3 -0.30 -0.01 0.16 -0.04 3.93 3.74 3menA1 CYS 116 H 0.05 0.24 -0.31 -0.55 8.50 7.94 3menA1 CYS 116 HA 0.15 0.18 0.67 -0.75 4.58 4.82 3menA1 CYS 116 HB2 -0.07 0.11 0.03 -0.04 2.97 3.00 3menA1 CYS 116 HB3 -0.13 -0.19 -0.27 -0.04 2.97 2.34 3menA1 PRO 117 HA -0.04 0.32 0.56 -0.51 4.44 4.76 3menA1 PRO 117 HB2 -0.15 -0.11 -0.07 -0.04 2.28 1.90 3menA1 PRO 117 HB3 -0.21 0.15 0.08 -0.04 2.02 2.00 3menA1 PRO 117 HG2 -0.12 -0.05 0.01 -0.04 2.03 1.83 3menA1 PRO 117 HG3 -1.02 0.16 -0.02 -0.04 2.03 1.10 3menA1 PRO 117 HD2 0.10 0.11 -0.37 -0.04 3.68 3.47 3menA1 PRO 117 HD3 -0.22 0.15 -0.04 -0.04 3.65 3.50 3menA1 VAL 118 H -0.07 0.62 0.27 -0.55 8.24 8.51 3menA1 VAL 118 HA -0.00 0.11 1.03 -0.75 4.13 4.51 3menA1 VAL 118 HB -0.06 -0.07 0.21 -0.04 2.12 2.16 3menA1 VAL 118 HG13 -0.06 0.02 0.00 -0.04 0.97 0.89 3menA1 VAL 118 HG23 0.16 0.05 -0.06 -0.04 0.95 1.05 3menA1 GLY 119 H -0.00 0.12 0.09 -0.55 8.43 8.09 3menA1 GLY 119 HA2 -0.03 0.33 0.79 -0.51 4.01 4.60 3menA1 GLY 119 HA3 -0.08 -0.03 0.37 -0.51 4.01 3.75 3menA1 GLU 120 H -0.40 0.20 0.18 -0.55 8.60 8.03 3menA1 GLU 120 HA -1.21 0.12 0.37 -0.75 4.29 2.82 3menA1 GLU 120 HB2 -0.63 0.09 0.14 -0.04 2.09 1.65 3menA1 GLU 120 HB3 -0.54 -0.03 0.17 -0.04 1.99 1.55 3menA1 GLU 120 HG2 -1.18 -0.00 -0.25 -0.04 2.34 0.86 3menA1 GLU 120 HG3 -0.37 0.01 0.05 -0.04 2.34 1.99 3menA1 HIS 121 H -0.15 0.05 -0.15 -0.55 8.41 7.61 3menA1 HIS 121 HA 0.01 0.21 0.75 -0.75 4.63 4.85 3menA1 HIS 121 HB2 0.03 0.11 -0.21 -0.04 3.26 3.16 3menA1 HIS 121 HB3 0.04 -0.02 -0.00 -0.04 3.20 3.18 3menA1 HIS 121 HD2 -0.00 0.10 0.03 -0.04 6.97 7.05 3menA1 HIS 121 HE1 0.01 0.03 -0.04 -0.04 7.75 7.71 3menA1 THR 122 H -0.00 0.29 -0.39 -0.55 8.28 7.62 3menA1 THR 122 HA 0.03 0.08 0.36 -0.75 4.39 4.10 3menA1 THR 122 HB -0.07 0.16 0.16 -0.04 4.32 4.53 3menA1 THR 122 HG23 -0.71 0.06 -0.10 -0.04 1.22 0.43 3menA1 TRP 123 H 0.14 0.23 -0.04 -0.55 7.97 7.74 3menA1 TRP 123 HA -0.13 0.06 0.44 -0.75 4.62 4.23 3menA1 TRP 123 HB2 -0.14 0.23 0.00 -0.04 3.23 3.28 3menA1 TRP 123 HB3 -0.10 -0.00 0.11 -0.04 3.23 3.20 3menA1 TRP 123 HD1 -0.09 -0.01 -0.10 -0.04 7.22 6.98 3menA1 TRP 123 HE1 -0.25 0.00 -0.07 -0.04 10.20 9.84 3menA1 TRP 123 HE3 -0.14 -0.00 -0.14 -0.04 7.59 7.27 3menA1 TRP 123 HZ2 -0.17 -0.02 -0.06 -0.04 7.44 7.15 3menA1 TRP 123 HZ3 -0.14 0.00 -0.06 -0.04 7.13 6.90 3menA1 TRP 123 HH2 -0.02 -0.02 -0.06 -0.04 7.19 7.05 3menA1 ARG 124 H 0.16 0.12 -0.25 -0.55 8.46 7.94 3menA1 ARG 124 HA -0.22 0.03 0.40 -0.75 4.34 3.79 3menA1 ARG 124 HB2 0.17 0.02 0.11 -0.04 1.90 2.15 3menA1 ARG 124 HB3 0.13 0.11 0.11 -0.04 1.80 2.11 3menA1 ARG 124 HG2 0.17 -0.00 -0.11 -0.04 1.67 1.69 3menA1 ARG 124 HG3 0.20 -0.03 0.05 -0.04 1.67 1.85 3menA1 ARG 124 HD2 0.15 0.01 0.02 -0.04 3.22 3.36 3menA1 ARG 124 HD3 0.16 0.01 0.03 -0.04 3.22 3.38 3menA1 ALA 125 H 0.02 0.59 -0.11 -0.55 8.40 8.35 3menA1 ALA 125 HA 0.05 -0.02 0.22 -0.75 4.34 3.84 3menA1 ALA 125 HB3 0.02 0.03 0.20 -0.04 1.41 1.63 3menA1 ALA 126 H -0.19 0.74 0.04 -0.55 8.40 8.43 3menA1 ALA 126 HA -0.10 0.06 0.56 -0.75 4.34 4.11 3menA1 ALA 126 HB3 -0.16 -0.02 0.10 -0.04 1.41 1.30 3menA1 TYR 127 H -0.52 0.79 -0.09 -0.55 8.29 7.91 3menA1 TYR 127 HA -0.67 -0.02 0.43 -0.75 4.56 3.55 3menA1 TYR 127 HB2 -1.68 0.04 0.07 -0.04 3.06 1.45 3menA1 TYR 127 HB3 -0.89 0.12 0.16 -0.04 2.98 2.32 3menA1 TYR 127 HD2 -1.42 0.02 -0.13 -0.04 7.15 5.59 3menA1 TYR 127 HE2 -0.78 -0.03 -0.14 -0.04 6.85 5.86 3menA1 TRP 128 H -0.09 0.54 -0.08 -0.55 7.97 7.79 3menA1 TRP 128 HA -0.26 0.01 0.54 -0.75 4.62 4.15 3menA1 TRP 128 HB2 -0.24 0.14 0.09 -0.04 3.23 3.18 3menA1 TRP 128 HB3 -0.32 -0.09 0.07 -0.04 3.23 2.85 3menA1 TRP 128 HD1 -0.21 0.16 0.01 -0.04 7.22 7.15 3menA1 TRP 128 HE1 -0.16 -0.01 -0.01 -0.04 10.20 9.98 3menA1 TRP 128 HE3 -0.21 -0.03 0.03 -0.04 7.59 7.34 3menA1 TRP 128 HZ2 -0.03 -0.00 -0.02 -0.04 7.44 7.35 3menA1 TRP 128 HZ3 0.00 0.23 -0.29 -0.04 7.13 7.03 3menA1 TRP 128 HH2 0.02 -0.02 -0.05 -0.04 7.19 7.10 3menA1 SER 129 H -0.06 0.53 -0.18 -0.55 8.46 8.21 3menA1 SER 129 HA 0.01 0.02 0.61 -0.75 4.49 4.38 3menA1 SER 129 HB2 0.02 0.30 0.03 -0.04 3.95 4.25 3menA1 SER 129 HB3 -0.03 0.10 0.19 -0.04 3.93 4.15 3menA1 ALA 130 H -0.19 0.60 -0.05 -0.55 8.40 8.22 3menA1 ALA 130 HA -0.10 -0.04 0.53 -0.75 4.34 3.98 3menA1 ALA 130 HB3 -0.23 0.03 0.04 -0.04 1.41 1.21 3menA1 GLN 131 H -0.34 0.44 -0.18 -0.55 8.47 7.84 3menA1 GLN 131 HA -0.16 -0.01 0.46 -0.75 4.36 3.90 3menA1 GLN 131 HB2 0.04 0.10 0.14 -0.04 2.15 2.39 3menA1 GLN 131 HB3 0.08 0.17 0.06 -0.04 2.02 2.29 3menA1 GLN 131 HG2 -1.22 0.26 -0.00 -0.04 2.40 1.40 3menA1 GLN 131 HG3 -1.12 -0.05 0.02 -0.04 2.39 1.20 3menA1 GLN 131 HE21 -0.46 0.37 -0.06 -0.04 6.97 6.78 3menA1 GLN 131 HE22 -1.84 0.02 -0.08 -0.04 7.69 5.75 3menA1 SER 132 H 0.01 0.46 -0.24 -0.55 8.46 8.15 3menA1 SER 132 HA 0.03 0.03 0.54 -0.75 4.49 4.33 3menA1 SER 132 HB2 0.04 0.14 0.11 -0.04 3.95 4.20 3menA1 SER 132 HB3 0.09 0.01 -0.07 -0.04 3.93 3.92 3menA1 ALA 133 H -0.04 0.46 -0.10 -0.55 8.40 8.17 3menA1 ALA 133 HA -0.02 -0.00 0.52 -0.75 4.34 4.09 3menA1 ALA 133 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 3menA1 LEU 134 H -0.17 0.51 -0.20 -0.55 8.37 7.96 3menA1 LEU 134 HA -0.30 0.05 0.38 -0.75 4.35 3.72 3menA1 LEU 134 HB2 -0.31 0.04 0.15 -0.04 1.64 1.47 3menA1 LEU 134 HB3 -0.91 -0.02 -0.05 -0.04 1.64 0.62 3menA1 LEU 134 HG -0.19 0.07 -0.09 -0.04 1.64 1.38 3menA1 LEU 134 HD13 -0.17 -0.04 -0.19 -0.04 0.93 0.49 3menA1 LEU 134 HD23 -0.22 0.01 -0.11 -0.04 0.89 0.52 3menA1 ALA 135 H -0.25 0.71 -0.09 -0.55 8.40 8.22 3menA1 ALA 135 HA -0.22 0.01 0.46 -0.75 4.34 3.84 3menA1 ALA 135 HB3 -0.73 0.02 0.10 -0.04 1.41 0.76 3menA1 ALA 136 H -0.16 0.54 -0.21 -0.55 8.40 8.03 3menA1 ALA 136 HA 0.26 0.03 0.39 -0.75 4.34 4.26 3menA1 ALA 136 HB3 0.14 0.01 -0.09 -0.04 1.41 1.44 3menA1 ALA 137 H -0.09 0.63 -0.12 -0.55 8.40 8.27 3menA1 ALA 137 HA 0.01 0.02 0.41 -0.75 4.34 4.03 3menA1 ALA 137 HB3 -0.09 -0.00 0.08 -0.04 1.41 1.36 3menA1 ALA 138 H -0.22 0.72 -0.15 -0.55 8.40 8.20 3menA1 ALA 138 HA -0.05 0.03 0.41 -0.75 4.34 3.97 3menA1 ALA 138 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.36 3menA1 ALA 139 H 0.05 0.51 -0.21 -0.55 8.40 8.20 3menA1 ALA 139 HA 0.11 -0.02 0.35 -0.75 4.34 4.03 3menA1 ALA 139 HB3 0.20 0.02 0.09 -0.04 1.41 1.67 3menA1 VAL 140 H 0.07 0.39 -0.26 -0.55 8.24 7.89 3menA1 VAL 140 HA 0.08 0.26 0.47 -0.75 4.13 4.19 3menA1 VAL 140 HB 0.07 -0.00 0.02 -0.04 2.12 2.17 3menA1 VAL 140 HG13 0.09 0.03 -0.31 -0.04 0.97 0.74 3menA1 VAL 140 HG23 0.09 0.01 -0.33 -0.04 0.95 0.67 3menA1 ARG 141 H 0.06 0.65 0.01 -0.55 8.46 8.63 3menA1 ARG 141 HA 0.09 0.01 0.42 -0.75 4.34 4.11 3menA1 ARG 141 HB2 0.02 0.09 0.08 -0.04 1.90 2.05 3menA1 ARG 141 HB3 0.01 0.05 0.08 -0.04 1.80 1.89 3menA1 ARG 141 HG2 -0.04 -0.01 -0.06 -0.04 1.67 1.52 3menA1 ARG 141 HG3 -0.03 -0.02 0.05 -0.04 1.67 1.63 3menA1 ARG 141 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 3menA1 ARG 141 HD3 -0.02 0.01 -0.10 -0.04 3.22 3.07 3menA1 ASP 142 H 0.05 0.40 -0.45 -0.55 8.40 7.86 3menA1 ASP 142 HA 0.03 0.07 0.50 -0.75 4.63 4.48 3menA1 ASP 142 HB2 0.06 0.05 0.09 -0.04 2.71 2.87 3menA1 ASP 142 HB3 0.04 -0.10 0.12 -0.04 2.70 2.72 3menA1 GLY 143 H 0.07 0.45 -0.25 -0.55 8.43 8.15 3menA1 GLY 143 HA2 0.06 0.01 0.24 -0.51 4.01 3.81 3menA1 GLY 143 HA3 0.05 0.05 0.84 -0.51 4.01 4.44 3menA1 ALA 144 H 0.06 0.43 0.19 -0.55 8.40 8.54 3menA1 ALA 144 HA 0.05 0.07 0.60 -0.75 4.34 4.30 3menA1 ALA 144 HB3 0.06 -0.03 -0.04 -0.04 1.41 1.37 3menA1 PRO 145 HA 0.07 0.12 0.60 -0.51 4.44 4.72 3menA1 PRO 145 HB2 0.08 0.04 -0.04 -0.04 2.28 2.33 3menA1 PRO 145 HB3 0.05 0.03 0.11 -0.04 2.02 2.18 3menA1 PRO 145 HG2 0.07 0.00 0.10 -0.04 2.03 2.17 3menA1 PRO 145 HG3 0.05 0.03 0.10 -0.04 2.03 2.17 3menA1 PRO 145 HD2 0.05 0.01 0.33 -0.04 3.68 4.02 3menA1 PRO 145 HD3 0.05 0.19 0.28 -0.04 3.65 4.12 3menA1 ALA 146 H 0.08 0.19 -0.06 -0.55 8.40 8.06 3menA1 ALA 146 HA 0.12 0.30 0.49 -0.75 4.34 4.50 3menA1 ALA 146 HB3 0.22 0.01 0.04 -0.04 1.41 1.63 3menA1 ALA 147 H 0.10 0.49 0.39 -0.55 8.40 8.83 3menA1 ALA 147 HA 0.03 0.15 0.38 -0.75 4.34 4.15 3menA1 ALA 147 HB3 0.15 0.01 0.09 -0.04 1.41 1.61 3menA1 TYR 148 H 0.14 0.78 0.30 -0.55 8.29 8.96 3menA1 TYR 148 HA 0.10 0.20 1.02 -0.75 4.56 5.13 3menA1 TYR 148 HB2 0.07 0.03 -0.00 -0.04 3.06 3.12 3menA1 TYR 148 HB3 -0.01 0.03 0.23 -0.04 2.98 3.18 3menA1 TYR 148 HD2 0.07 0.12 -0.05 -0.04 7.15 7.24 3menA1 TYR 148 HE2 0.06 -0.04 -0.13 -0.04 6.85 6.70 3menA1 ALA 149 H 0.16 0.63 0.30 -0.55 8.40 8.94 3menA1 ALA 149 HA 0.04 0.13 0.81 -0.75 4.34 4.57 3menA1 ALA 149 HB3 0.03 -0.02 0.02 -0.04 1.41 1.41 3menA1 LEU 150 H -0.14 0.69 0.21 -0.55 8.37 8.59 3menA1 LEU 150 HA -0.46 0.05 0.66 -0.75 4.35 3.84 3menA1 LEU 150 HB2 -0.43 0.04 -0.01 -0.04 1.64 1.19 3menA1 LEU 150 HB3 0.03 -0.01 0.21 -0.04 1.64 1.83 3menA1 LEU 150 HG -0.26 -0.01 -0.06 -0.04 1.64 1.27 3menA1 LEU 150 HD13 -0.28 -0.02 -0.16 -0.04 0.93 0.43 3menA1 LEU 150 HD23 -0.07 0.00 -0.13 -0.04 0.89 0.65 3menA1 CYS 151 H -0.04 0.25 0.03 -0.55 8.50 8.19 3menA1 CYS 151 HA 0.05 0.02 0.50 -0.75 4.58 4.40 3menA1 CYS 151 HB2 0.02 0.17 0.22 -0.04 2.97 3.33 3menA1 CYS 151 HB3 0.03 0.06 -0.00 -0.04 2.97 3.01 3menA1 ARG 152 H 0.08 0.25 0.06 -0.55 8.46 8.29 3menA1 ARG 152 HA 0.11 -0.06 0.23 -0.75 4.34 3.87 3menA1 ARG 152 HB2 0.12 0.15 -0.29 -0.04 1.90 1.84 3menA1 ARG 152 HB3 0.21 -0.02 -0.01 -0.04 1.80 1.94 3menA1 ARG 152 HG2 0.12 -0.03 -0.00 -0.04 1.67 1.72 3menA1 ARG 152 HG3 0.09 -0.11 -0.08 -0.04 1.67 1.53 3menA1 ARG 152 HD2 0.15 -0.07 -0.13 -0.04 3.22 3.12 3menA1 ARG 152 HD3 0.16 0.12 -0.33 -0.04 3.22 3.12 3menA1 PRO 153 HA 0.17 0.08 0.37 -0.51 4.44 4.55 3menA1 PRO 153 HB2 0.26 0.19 0.16 -0.04 2.28 2.85 3menA1 PRO 153 HB3 0.15 0.02 0.16 -0.04 2.02 2.31 3menA1 PRO 153 HG2 0.04 -0.06 0.13 -0.04 2.03 2.10 3menA1 PRO 153 HG3 -0.31 -0.02 0.10 -0.04 2.03 1.76 3menA1 PRO 153 HD2 -0.02 0.19 0.32 -0.04 3.68 4.13 3menA1 PRO 153 HD3 -0.02 0.10 0.14 -0.04 3.65 3.83 3menA1 PRO 154 HA 0.07 0.23 0.49 -0.51 4.44 4.71 3menA1 PRO 154 HB2 0.11 -0.22 0.04 -0.04 2.28 2.17 3menA1 PRO 154 HB3 0.08 0.21 -0.01 -0.04 2.02 2.26 3menA1 PRO 154 HG2 0.27 0.06 -0.17 -0.04 2.03 2.15 3menA1 PRO 154 HG3 0.31 -0.02 -0.06 -0.04 2.03 2.22 3menA1 PRO 154 HD2 0.26 0.25 0.25 -0.04 3.68 4.40 3menA1 PRO 154 HD3 0.18 0.15 0.12 -0.04 3.65 4.06 3menA1 GLY 155 H 0.05 0.03 0.21 -0.55 8.43 8.18 3menA1 GLY 155 HA2 0.11 0.28 1.02 -0.51 4.01 4.91 3menA1 GLY 155 HA3 0.08 -0.12 0.39 -0.51 4.01 3.85 3menA1 HIS 156 H 0.18 0.10 0.10 -0.55 8.41 8.26 3menA1 HIS 156 HA -0.08 0.12 0.10 -0.75 4.63 4.02 3menA1 HIS 156 HB2 -0.11 0.04 0.12 -0.04 3.26 3.26 3menA1 HIS 156 HB3 -0.06 0.00 0.08 -0.04 3.20 3.18 3menA1 HIS 156 HD2 -0.37 -0.11 -0.03 -0.04 6.97 6.42 3menA1 HIS 156 HE1 0.05 0.24 -0.15 -0.04 7.75 7.84 3menA1 HIS 157 H -0.02 0.10 -0.42 -0.55 8.41 7.53 3menA1 HIS 157 HA -0.18 -0.06 0.73 -0.75 4.63 4.37 3menA1 HIS 157 HB2 -0.04 0.24 -0.17 -0.04 3.26 3.26 3menA1 HIS 157 HB3 -0.00 -0.05 -0.15 -0.04 3.20 2.95 3menA1 HIS 157 HD2 -0.07 0.32 -0.00 -0.04 6.97 7.18 3menA1 HIS 157 HE1 -0.12 0.21 -0.25 -0.04 7.75 7.54 3menA1 ALA 158 H 0.06 0.41 -0.30 -0.55 8.40 8.02 3menA1 ALA 158 HA 0.02 0.18 0.46 -0.75 4.34 4.25 3menA1 ALA 158 HB3 0.14 -0.00 -0.36 -0.04 1.41 1.15 3menA1 ARG 159 H -0.06 0.46 0.19 -0.55 8.46 8.50 3menA1 ARG 159 HA -0.08 0.16 0.58 -0.75 4.34 4.24 3menA1 ARG 159 HB2 -0.11 0.02 0.08 -0.04 1.90 1.84 3menA1 ARG 159 HB3 -0.09 -0.09 0.12 -0.04 1.80 1.70 3menA1 ARG 159 HG2 -0.10 0.02 -0.12 -0.04 1.67 1.44 3menA1 ARG 159 HG3 -0.07 0.09 -0.13 -0.04 1.67 1.51 3menA1 ARG 159 HD2 -0.09 0.05 -0.06 -0.04 3.22 3.07 3menA1 ARG 159 HD3 -0.09 -0.02 -0.04 -0.04 3.22 3.03 3menA1 VAL 160 H -0.09 0.16 0.11 -0.55 8.24 7.87 3menA1 VAL 160 HA -0.06 0.18 0.42 -0.75 4.13 3.91 3menA1 VAL 160 HB -0.04 -0.08 0.11 -0.04 2.12 2.06 3menA1 VAL 160 HG13 0.00 0.04 0.02 -0.04 0.97 0.99 3menA1 VAL 160 HG23 -0.12 0.04 0.07 -0.04 0.95 0.90 3menA1 ASP 161 H -0.09 0.06 -0.24 -0.55 8.40 7.58 3menA1 ASP 161 HA -0.18 0.19 0.87 -0.75 4.63 4.76 3menA1 ASP 161 HB2 0.24 -0.06 0.14 -0.04 2.71 3.00 3menA1 ASP 161 HB3 0.10 -0.05 -0.13 -0.04 2.70 2.57 3menA1 ALA 162 H -0.52 0.34 -0.17 -0.55 8.40 7.50 3menA1 ALA 162 HA -0.33 0.24 0.74 -0.75 4.34 4.24 3menA1 ALA 162 HB3 -0.12 0.03 -0.11 -0.04 1.41 1.17 3menA1 ALA 163 H 0.13 0.60 0.33 -0.55 8.40 8.91 3menA1 ALA 163 HA 0.06 0.13 0.70 -0.75 4.34 4.47 3menA1 ALA 163 HB3 0.16 0.00 0.19 -0.04 1.41 1.73 3menA1 GLY 164 H -0.14 0.64 0.12 -0.55 8.43 8.50 3menA1 GLY 164 HA2 -0.06 -0.14 0.26 -0.51 4.01 3.56 3menA1 GLY 164 HA3 -0.02 0.20 0.28 -0.51 4.01 3.96 3menA1 GLY 165 H -0.23 0.04 -0.03 -0.55 8.43 7.66 3menA1 GLY 165 HA2 -0.99 0.03 0.29 -0.51 4.01 2.82 3menA1 GLY 165 HA3 -0.73 0.04 0.14 -0.51 4.01 2.95 3menA1 PHE 166 H -0.04 0.49 -0.03 -0.55 8.34 8.21 3menA1 PHE 166 HA 0.11 0.13 0.34 -0.75 4.62 4.45 3menA1 PHE 166 HB2 0.12 0.08 0.21 -0.04 3.15 3.52 3menA1 PHE 166 HB3 0.19 -0.01 0.21 -0.04 3.06 3.41 3menA1 PHE 166 HD2 0.14 0.12 0.01 -0.04 7.28 7.50 3menA1 PHE 166 HE2 -0.46 -0.00 -0.04 -0.04 7.38 6.83 3menA1 PHE 166 HZ -0.41 0.05 -0.05 -0.04 7.32 6.87 3menA1 CYS 167 H -0.11 0.37 -0.55 -0.55 8.50 7.66 3menA1 CYS 167 HA 0.06 0.41 0.84 -0.75 4.58 5.13 3menA1 CYS 167 HB2 0.06 0.07 -0.26 -0.04 2.97 2.80 3menA1 CYS 167 HB3 0.09 0.00 -0.15 -0.04 2.97 2.87 3menA1 TYR 168 H 0.16 0.17 0.20 -0.55 8.29 8.27 3menA1 TYR 168 HA 0.20 0.12 0.85 -0.75 4.56 4.97 3menA1 TYR 168 HB2 0.02 0.01 0.06 -0.04 3.06 3.11 3menA1 TYR 168 HB3 0.09 0.00 -0.03 -0.04 2.98 3.00 3menA1 TYR 168 HD2 0.07 0.04 -0.08 -0.04 7.15 7.14 3menA1 TYR 168 HE2 0.12 0.14 -0.25 -0.04 6.85 6.82 3menA1 LEU 169 H 0.16 0.16 0.22 -0.55 8.37 8.36 3menA1 LEU 169 HA 0.02 0.25 0.81 -0.75 4.35 4.67 3menA1 LEU 169 HB2 0.01 0.01 0.01 -0.04 1.64 1.64 3menA1 LEU 169 HB3 0.07 0.03 -0.08 -0.04 1.64 1.61 3menA1 LEU 169 HG 0.01 -0.10 -0.35 -0.04 1.64 1.16 3menA1 LEU 169 HD13 -0.24 0.03 -0.22 -0.04 0.93 0.46 3menA1 LEU 169 HD23 -0.07 0.07 -0.09 -0.04 0.89 0.76 3menA1 ASN 170 H 0.73 0.29 -0.01 -0.55 8.53 8.99 3menA1 ASN 170 HA 0.11 0.11 0.47 -0.75 4.76 4.69 3menA1 ASN 170 HB2 0.14 0.25 -0.01 -0.04 2.88 3.21 3menA1 ASN 170 HB3 -0.02 -0.01 0.10 -0.04 2.79 2.82 3menA1 ASN 170 HD21 -0.06 -0.20 -0.23 -0.04 7.03 6.50 3menA1 ASN 170 HD22 -0.03 0.81 -0.13 -0.04 7.74 8.35 3menA1 ASN 171 H 0.07 0.40 0.19 -0.55 8.53 8.64 3menA1 ASN 171 HA 0.01 0.09 0.25 -0.75 4.76 4.36 3menA1 ASN 171 HB2 0.02 -0.07 0.08 -0.04 2.88 2.87 3menA1 ASN 171 HB3 0.00 0.05 0.04 -0.04 2.79 2.84 3menA1 ASN 171 HD21 0.05 0.30 -0.09 -0.04 7.03 7.26 3menA1 ASN 171 HD22 0.04 -0.13 -0.00 -0.04 7.74 7.61 3menA1 ALA 172 H 0.04 0.01 -0.25 -0.55 8.40 7.66 3menA1 ALA 172 HA 0.04 0.13 0.26 -0.75 4.34 4.02 3menA1 ALA 172 HB3 0.06 0.01 -0.05 -0.04 1.41 1.39 3menA1 ALA 173 H 0.06 0.05 -0.26 -0.55 8.40 7.71 3menA1 ALA 173 HA 0.33 0.12 0.45 -0.75 4.34 4.49 3menA1 ALA 173 HB3 -0.07 0.03 -0.00 -0.04 1.41 1.32 3menA1 ILE 174 H 0.03 0.45 -0.24 -0.55 8.25 7.94 3menA1 ILE 174 HA 0.00 0.09 0.36 -0.75 4.18 3.88 3menA1 ILE 174 HB -0.01 0.06 0.06 -0.04 1.89 1.95 3menA1 ILE 174 HG12 0.02 0.09 0.02 -0.04 1.49 1.58 3menA1 ILE 174 HG13 -0.00 0.01 -0.05 -0.04 1.21 1.12 3menA1 ILE 174 HG23 -0.06 0.02 -0.26 -0.04 0.93 0.59 3menA1 ILE 174 HD13 0.10 -0.06 -0.31 -0.04 0.88 0.57 3menA1 ALA 175 H 0.01 0.54 -0.11 -0.55 8.40 8.30 3menA1 ALA 175 HA -0.04 0.01 0.41 -0.75 4.34 3.96 3menA1 ALA 175 HB3 0.01 0.00 0.03 -0.04 1.41 1.40 3menA1 ALA 176 H 0.07 0.48 -0.23 -0.55 8.40 8.18 3menA1 ALA 176 HA 0.02 0.04 0.31 -0.75 4.34 3.95 3menA1 ALA 176 HB3 -0.02 0.01 0.02 -0.04 1.41 1.38 3menA1 GLN 177 H 0.12 0.51 -0.19 -0.55 8.47 8.36 3menA1 GLN 177 HA 0.08 0.05 0.33 -0.75 4.36 4.07 3menA1 GLN 177 HB2 0.16 0.02 0.03 -0.04 2.15 2.32 3menA1 GLN 177 HB3 0.05 0.06 0.06 -0.04 2.02 2.15 3menA1 GLN 177 HG2 0.04 -0.01 -0.16 -0.04 2.40 2.22 3menA1 GLN 177 HG3 0.04 -0.03 -0.16 -0.04 2.39 2.20 3menA1 GLN 177 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.95 3menA1 GLN 177 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.61 3menA1 ALA 178 H 0.00 0.51 -0.11 -0.55 8.40 8.26 3menA1 ALA 178 HA -0.02 0.01 0.58 -0.75 4.34 4.16 3menA1 ALA 178 HB3 -0.08 -0.00 0.04 -0.04 1.41 1.33 3menA1 LEU 179 H 0.02 0.55 -0.18 -0.55 8.37 8.22 3menA1 LEU 179 HA 0.07 0.02 0.43 -0.75 4.35 4.12 3menA1 LEU 179 HB2 0.06 0.16 0.06 -0.04 1.64 1.88 3menA1 LEU 179 HB3 0.18 -0.04 -0.02 -0.04 1.64 1.72 3menA1 LEU 179 HG 0.04 0.16 0.02 -0.04 1.64 1.81 3menA1 LEU 179 HD13 0.04 -0.04 -0.18 -0.04 0.93 0.71 3menA1 LEU 179 HD23 0.10 -0.01 -0.04 -0.04 0.89 0.90 3menA1 ARG 180 H 0.04 0.32 -0.42 -0.55 8.46 7.84 3menA1 ARG 180 HA 0.06 0.30 0.37 -0.75 4.34 4.32 3menA1 ARG 180 HB2 0.04 0.17 0.11 -0.04 1.90 2.18 3menA1 ARG 180 HB3 0.03 -0.08 -0.00 -0.04 1.80 1.71 3menA1 ARG 180 HG2 0.02 0.05 -0.09 -0.04 1.67 1.61 3menA1 ARG 180 HG3 0.03 -0.13 -0.10 -0.04 1.67 1.42 3menA1 ARG 180 HD2 0.05 0.34 -0.01 -0.04 3.22 3.56 3menA1 ARG 180 HD3 0.03 0.02 -0.15 -0.04 3.22 3.08 3menA1 ALA 181 H 0.01 0.34 -0.50 -0.55 8.40 7.70 3menA1 ALA 181 HA -0.00 -0.01 0.39 -0.75 4.34 3.96 3menA1 ALA 181 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 3menA1 ARG 182 H -0.06 0.29 -0.30 -0.55 8.46 7.84 3menA1 ARG 182 HA -0.12 0.11 0.86 -0.75 4.34 4.44 3menA1 ARG 182 HB2 -0.15 -0.06 -0.02 -0.04 1.90 1.64 3menA1 ARG 182 HB3 -0.21 0.01 0.09 -0.04 1.80 1.65 3menA1 ARG 182 HG2 -0.56 0.07 0.01 -0.04 1.67 1.15 3menA1 ARG 182 HG3 -1.01 0.01 -0.41 -0.04 1.67 0.22 3menA1 ARG 182 HD2 -0.21 -0.06 0.00 -0.04 3.22 2.91 3menA1 ARG 182 HD3 -0.15 -0.07 0.05 -0.04 3.22 3.00 3menA1 HIS 183 H -0.01 0.59 0.17 -0.55 8.41 8.61 3menA1 HIS 183 HA -0.00 0.12 0.93 -0.75 4.63 4.92 3menA1 HIS 183 HB2 0.01 0.02 -0.07 -0.04 3.26 3.18 3menA1 HIS 183 HB3 0.00 -0.08 -0.02 -0.04 3.20 3.06 3menA1 HIS 183 HD2 0.01 -0.05 -0.01 -0.04 6.97 6.88 3menA1 HIS 183 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 3menA1 ALA 184 H 0.07 0.13 0.16 -0.55 8.40 8.21 3menA1 ALA 184 HA 0.02 0.11 0.50 -0.75 4.34 4.22 3menA1 ALA 184 HB3 -0.00 -0.01 0.10 -0.04 1.41 1.46 3menA1 ARG 185 H 0.03 0.06 -0.07 -0.55 8.46 7.92 3menA1 ARG 185 HA 0.05 0.40 1.05 -0.75 4.34 5.08 3menA1 ARG 185 HB2 -0.18 -0.08 0.21 -0.04 1.90 1.81 3menA1 ARG 185 HB3 -0.46 0.07 0.00 -0.04 1.80 1.37 3menA1 ARG 185 HG2 -0.25 0.08 0.01 -0.04 1.67 1.47 3menA1 ARG 185 HG3 -0.11 -0.15 -0.41 -0.04 1.67 0.95 3menA1 ARG 185 HD2 -0.17 -0.13 -0.00 -0.04 3.22 2.88 3menA1 ARG 185 HD3 -0.24 0.07 0.05 -0.04 3.22 3.06 3menA1 VAL 186 H 0.16 0.69 0.32 -0.55 8.24 8.86 3menA1 VAL 186 HA 0.07 0.22 0.94 -0.75 4.13 4.60 3menA1 VAL 186 HB -0.01 -0.02 0.03 -0.04 2.12 2.08 3menA1 VAL 186 HG13 -0.01 -0.02 -0.17 -0.04 0.97 0.73 3menA1 VAL 186 HG23 0.06 0.02 -0.33 -0.04 0.95 0.66 3menA1 ALA 187 H 0.08 0.62 0.35 -0.55 8.40 8.92 3menA1 ALA 187 HA -0.05 0.23 1.06 -0.75 4.34 4.83 3menA1 ALA 187 HB3 0.08 0.01 -0.00 -0.04 1.41 1.46 3menA1 VAL 188 H -0.02 0.77 0.27 -0.55 8.24 8.72 3menA1 VAL 188 HA 0.06 0.27 1.06 -0.75 4.13 4.76 3menA1 VAL 188 HB 0.24 0.00 0.17 -0.04 2.12 2.49 3menA1 VAL 188 HG13 0.17 -0.05 -0.15 -0.04 0.97 0.90 3menA1 VAL 188 HG23 -0.05 0.02 -0.16 -0.04 0.95 0.72 3menA1 LEU 189 H 0.05 0.67 0.34 -0.55 8.37 8.89 3menA1 LEU 189 HA -0.05 0.29 1.06 -0.75 4.35 4.90 3menA1 LEU 189 HB2 0.00 0.06 -0.04 -0.04 1.64 1.62 3menA1 LEU 189 HB3 0.04 0.01 0.15 -0.04 1.64 1.80 3menA1 LEU 189 HG 0.01 -0.12 -0.35 -0.04 1.64 1.14 3menA1 LEU 189 HD13 -0.06 0.02 -0.11 -0.04 0.93 0.74 3menA1 LEU 189 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 3menA1 ASP 190 H -0.05 0.78 0.41 -0.55 8.40 8.98 3menA1 ASP 190 HA 0.06 0.14 1.07 -0.75 4.63 5.15 3menA1 ASP 190 HB2 0.31 -0.01 -0.03 -0.04 2.71 2.94 3menA1 ASP 190 HB3 0.10 0.05 0.28 -0.04 2.70 3.09 3menA1 THR 191 H 0.03 0.49 0.31 -0.55 8.28 8.56 3menA1 THR 191 HA 0.11 0.24 0.81 -0.75 4.39 4.80 3menA1 THR 191 HB 0.24 -0.04 0.11 -0.04 4.32 4.59 3menA1 THR 191 HG23 0.05 0.02 -0.16 -0.04 1.22 1.08 3menA1 ASP 192 H 0.05 0.10 -0.02 -0.55 8.40 7.98 3menA1 ASP 192 HA 0.03 -0.11 0.54 -0.75 4.63 4.34 3menA1 ASP 192 HB2 -0.12 0.00 -0.04 -0.04 2.71 2.51 3menA1 ASP 192 HB3 0.16 0.21 -0.01 -0.04 2.70 3.02 3menA1 MET 193 H 0.14 -0.12 0.01 -0.55 8.47 7.96 3menA1 MET 193 HA 0.10 0.13 0.19 -0.75 4.52 4.19 3menA1 MET 193 HB2 0.08 -0.09 -0.39 -0.04 2.15 1.70 3menA1 MET 193 HB3 -0.06 -0.08 -0.07 -0.04 2.03 1.77 3menA1 MET 193 HG2 0.08 0.26 -0.02 -0.04 2.63 2.91 3menA1 MET 193 HG3 0.10 0.01 -0.02 -0.04 2.56 2.61 3menA1 MET 193 HE3 0.05 0.02 -0.04 -0.04 2.10 2.09 3menA1 HIS 194 H 0.36 -0.10 -0.46 -0.55 8.41 7.66 3menA1 HIS 194 HA 0.27 0.26 0.85 -0.75 4.63 5.26 3menA1 HIS 194 HB2 0.38 -0.15 -0.11 -0.04 3.26 3.34 3menA1 HIS 194 HB3 0.27 0.12 -0.14 -0.04 3.20 3.40 3menA1 HIS 194 HD2 0.29 -0.19 -0.06 -0.04 6.97 6.97 3menA1 HIS 194 HE1 -0.29 0.03 -0.01 -0.04 7.75 7.44 3menA1 HIS 195 H 0.14 0.26 0.14 -0.55 8.41 8.41 3menA1 HIS 195 HA -0.18 0.12 0.20 -0.75 4.63 4.02 3menA1 HIS 195 HB2 -1.14 0.14 0.05 -0.04 3.26 2.28 3menA1 HIS 195 HB3 -0.30 -0.01 0.10 -0.04 3.20 2.95 3menA1 HIS 195 HD2 -0.11 0.07 -0.11 -0.04 6.97 6.78 3menA1 HIS 195 HE1 -0.05 0.01 -0.18 -0.04 7.75 7.49 3menA1 GLY 196 H -0.08 0.21 0.03 -0.55 8.43 8.04 3menA1 GLY 196 HA2 -0.74 0.06 0.37 -0.51 4.01 3.19 3menA1 GLY 196 HA3 -0.12 -0.02 0.35 -0.51 4.01 3.71 3menA1 GLN 197 H -0.28 0.39 -0.12 -0.55 8.47 7.92 3menA1 GLN 197 HA -0.35 0.02 0.07 -0.75 4.36 3.34 3menA1 GLN 197 HB2 -0.03 -0.00 -0.02 -0.04 2.15 2.05 3menA1 GLN 197 HB3 -0.04 0.02 -0.03 -0.04 2.02 1.92 3menA1 GLN 197 HG2 -0.10 0.07 -0.36 -0.04 2.40 1.96 3menA1 GLN 197 HG3 -0.12 0.02 -0.09 -0.04 2.39 2.16 3menA1 GLN 197 HE21 -0.22 -0.09 -0.05 -0.04 6.97 6.57 3menA1 GLN 197 HE22 -0.20 0.05 -0.04 -0.04 7.69 7.46 3menA1 GLY 198 H -0.17 0.21 -0.31 -0.55 8.43 7.61 3menA1 GLY 198 HA2 -0.12 -0.03 0.11 -0.51 4.01 3.46 3menA1 GLY 198 HA3 -0.10 0.12 -0.36 -0.51 4.01 3.17 3menA1 ILE 199 H -0.24 0.28 -0.08 -0.55 8.25 7.65 3menA1 ILE 199 HA -0.20 0.04 0.36 -0.75 4.18 3.63 3menA1 ILE 199 HB -0.82 0.06 0.06 -0.04 1.89 1.16 3menA1 ILE 199 HG12 -0.02 -0.08 -0.05 -0.04 1.49 1.31 3menA1 ILE 199 HG13 -0.09 0.01 0.08 -0.04 1.21 1.17 3menA1 ILE 199 HG23 -0.06 0.02 -0.14 -0.04 0.93 0.71 3menA1 ILE 199 HD13 0.12 -0.02 -0.04 -0.04 0.88 0.90 3menA1 GLN 200 H -0.48 0.41 -0.22 -0.55 8.47 7.63 3menA1 GLN 200 HA -0.06 0.10 0.22 -0.75 4.36 3.86 3menA1 GLN 200 HB2 0.25 -0.03 -0.10 -0.04 2.15 2.23 3menA1 GLN 200 HB3 -0.06 -0.00 -0.02 -0.04 2.02 1.90 3menA1 GLN 200 HG2 -0.07 0.02 -0.35 -0.04 2.40 1.96 3menA1 GLN 200 HG3 0.36 0.07 -0.12 -0.04 2.39 2.66 3menA1 GLN 200 HE21 0.04 -0.12 -0.03 -0.04 6.97 6.82 3menA1 GLN 200 HE22 -0.19 0.04 -0.10 -0.04 7.69 7.41 3menA1 GLU 201 H -0.15 0.50 -0.25 -0.55 8.60 8.15 3menA1 GLU 201 HA -0.11 -0.00 0.35 -0.75 4.29 3.77 3menA1 GLU 201 HB2 -0.13 0.06 0.11 -0.04 2.09 2.09 3menA1 GLU 201 HB3 -0.13 0.04 0.14 -0.04 1.99 2.00 3menA1 GLU 201 HG2 -0.08 0.02 -0.01 -0.04 2.34 2.22 3menA1 GLU 201 HG3 -0.12 -0.02 0.02 -0.04 2.34 2.18 3menA1 ILE 202 H -0.23 0.50 -0.13 -0.55 8.25 7.84 3menA1 ILE 202 HA -0.26 -0.04 0.33 -0.75 4.18 3.46 3menA1 ILE 202 HB -0.66 0.06 0.15 -0.04 1.89 1.40 3menA1 ILE 202 HG12 -0.30 -0.02 0.02 -0.04 1.49 1.15 3menA1 ILE 202 HG13 -0.25 0.07 0.09 -0.04 1.21 1.07 3menA1 ILE 202 HG23 -1.16 0.00 -0.10 -0.04 0.93 -0.37 3menA1 ILE 202 HD13 -0.33 -0.03 -0.18 -0.04 0.88 0.30 3menA1 PHE 203 H -0.08 0.40 -0.34 -0.55 8.34 7.77 3menA1 PHE 203 HA 0.01 0.13 0.80 -0.75 4.62 4.81 3menA1 PHE 203 HB2 0.01 0.07 -0.00 -0.04 3.15 3.18 3menA1 PHE 203 HB3 0.02 0.09 0.15 -0.04 3.06 3.28 3menA1 PHE 203 HD2 -0.06 0.04 -0.07 -0.04 7.28 7.15 3menA1 PHE 203 HE2 -0.04 -0.07 -0.07 -0.04 7.38 7.16 3menA1 PHE 203 HZ -0.03 0.07 0.01 -0.04 7.32 7.33 3menA1 TYR 204 H 0.17 0.39 -0.26 -0.55 8.29 8.05 3menA1 TYR 204 HA 0.10 0.11 0.28 -0.75 4.56 4.29 3menA1 TYR 204 HB2 0.02 0.12 0.18 -0.04 3.06 3.33 3menA1 TYR 204 HB3 0.02 -0.07 0.04 -0.04 2.98 2.93 3menA1 TYR 204 HD2 0.07 0.09 -0.11 -0.04 7.15 7.16 3menA1 TYR 204 HE2 0.07 0.06 -0.19 -0.04 6.85 6.75 3menA1 ALA 205 H 0.11 0.15 -0.19 -0.55 8.40 7.92 3menA1 ALA 205 HA -0.02 0.33 0.83 -0.75 4.34 4.73 3menA1 ALA 205 HB3 0.05 -0.03 0.07 -0.04 1.41 1.46 3menA1 ARG 206 H 0.06 0.57 -0.32 -0.55 8.46 8.21 3menA1 ARG 206 HA -0.02 0.07 0.85 -0.75 4.34 4.49 3menA1 ARG 206 HB2 0.16 0.15 0.07 -0.04 1.90 2.24 3menA1 ARG 206 HB3 0.06 -0.15 0.05 -0.04 1.80 1.71 3menA1 ARG 206 HG2 0.05 -0.00 -0.02 -0.04 1.67 1.66 3menA1 ARG 206 HG3 0.06 -0.10 -0.36 -0.04 1.67 1.24 3menA1 ARG 206 HD2 0.08 -0.00 -0.01 -0.04 3.22 3.25 3menA1 ARG 206 HD3 0.19 0.07 0.02 -0.04 3.22 3.47 3menA1 ARG 207 H -0.12 0.04 0.12 -0.55 8.46 7.95 3menA1 ARG 207 HA -0.43 0.32 0.83 -0.75 4.34 4.31 3menA1 ARG 207 HB2 -1.48 0.03 0.10 -0.04 1.90 0.51 3menA1 ARG 207 HB3 -0.93 0.25 -0.04 -0.04 1.80 1.05 3menA1 ARG 207 HG2 -0.20 -0.12 -0.01 -0.04 1.67 1.30 3menA1 ARG 207 HG3 -0.20 0.01 -0.17 -0.04 1.67 1.28 3menA1 ARG 207 HD2 -0.10 -0.08 -0.01 -0.04 3.22 3.00 3menA1 ARG 207 HD3 -0.22 0.03 -0.01 -0.04 3.22 2.98 3menA1 ASP 208 H -0.04 -0.05 0.09 -0.55 8.40 7.86 3menA1 ASP 208 HA 0.06 0.21 0.75 -0.75 4.63 4.90 3menA1 ASP 208 HB2 0.02 0.22 0.20 -0.04 2.71 3.12 3menA1 ASP 208 HB3 0.00 -0.06 0.15 -0.04 2.70 2.75 3menA1 VAL 209 H -0.04 0.02 -0.29 -0.55 8.24 7.38 3menA1 VAL 209 HA -0.06 0.46 0.98 -0.75 4.13 4.76 3menA1 VAL 209 HB -0.64 -0.07 0.03 -0.04 2.12 1.40 3menA1 VAL 209 HG13 -0.84 -0.01 -0.23 -0.04 0.97 -0.15 3menA1 VAL 209 HG23 -0.28 -0.02 -0.22 -0.04 0.95 0.38 3menA1 LEU 210 H -0.32 0.41 0.23 -0.55 8.37 8.15 3menA1 LEU 210 HA -0.21 0.31 0.79 -0.75 4.35 4.48 3menA1 LEU 210 HB2 -1.76 0.08 0.06 -0.04 1.64 -0.02 3menA1 LEU 210 HB3 -0.62 -0.12 0.14 -0.04 1.64 0.99 3menA1 LEU 210 HG -0.22 -0.08 -0.33 -0.04 1.64 0.97 3menA1 LEU 210 HD13 -0.25 0.04 -0.05 -0.04 0.93 0.63 3menA1 LEU 210 HD23 -0.25 -0.02 -0.18 -0.04 0.89 0.40 3menA1 TYR 211 H 0.07 0.63 0.33 -0.55 8.29 8.76 3menA1 TYR 211 HA -0.04 0.24 0.92 -0.75 4.56 4.93 3menA1 TYR 211 HB2 0.08 0.05 -0.09 -0.04 3.06 3.06 3menA1 TYR 211 HB3 0.10 0.03 0.11 -0.04 2.98 3.17 3menA1 TYR 211 HD2 0.10 0.07 -0.09 -0.04 7.15 7.18 3menA1 TYR 211 HE2 0.05 -0.09 -0.15 -0.04 6.85 6.62 3menA1 VAL 212 H -0.32 0.63 0.31 -0.55 8.24 8.31 3menA1 VAL 212 HA -0.24 0.32 0.96 -0.75 4.13 4.42 3menA1 VAL 212 HB -0.13 -0.06 0.09 -0.04 2.12 1.97 3menA1 VAL 212 HG13 -0.11 -0.01 -0.11 -0.04 0.97 0.70 3menA1 VAL 212 HG23 -0.11 0.02 -0.26 -0.04 0.95 0.56 3menA1 SER 213 H -0.18 0.66 0.32 -0.55 8.46 8.72 3menA1 SER 213 HA -0.07 0.21 1.08 -0.75 4.49 4.95 3menA1 SER 213 HB2 -0.31 -0.06 -0.12 -0.04 3.95 3.42 3menA1 SER 213 HB3 0.28 -0.02 0.08 -0.04 3.93 4.23 3menA1 ILE 214 H 0.04 0.54 0.24 -0.55 8.25 8.52 3menA1 ILE 214 HA -0.18 0.27 0.82 -0.75 4.18 4.34 3menA1 ILE 214 HB 0.01 -0.05 0.11 -0.04 1.89 1.93 3menA1 ILE 214 HG12 -0.16 0.08 -0.12 -0.04 1.49 1.25 3menA1 ILE 214 HG13 -0.10 -0.09 -0.26 -0.04 1.21 0.72 3menA1 ILE 214 HG23 -0.09 0.01 -0.06 -0.04 0.93 0.75 3menA1 ILE 214 HD13 -0.29 -0.01 -0.23 -0.04 0.88 0.32 3menA1 HIS 215 H -0.35 0.43 0.07 -0.55 8.41 8.02 3menA1 HIS 215 HA 0.12 0.14 0.37 -0.75 4.63 4.52 3menA1 HIS 215 HB2 0.20 0.01 -0.10 -0.04 3.26 3.33 3menA1 HIS 215 HB3 0.19 0.13 -0.64 -0.04 3.20 2.83 3menA1 HIS 215 HD2 -0.01 0.26 -0.34 -0.04 6.97 6.84 3menA1 HIS 215 HE1 0.03 -0.04 -0.04 -0.04 7.75 7.66 3menA1 GLY 216 H 0.32 0.67 0.27 -0.55 8.43 9.15 3menA1 GLY 216 HA2 0.04 0.07 0.56 -0.51 4.01 4.17 3menA1 GLY 216 HA3 0.00 0.03 0.34 -0.51 4.01 3.87 3menA1 ASP 217 H -0.01 0.59 0.27 -0.55 8.40 8.71 3menA1 ASP 217 HA -0.03 0.03 0.43 -0.75 4.63 4.31 3menA1 ASP 217 HB2 -0.16 0.04 -0.00 -0.04 2.71 2.55 3menA1 ASP 217 HB3 -0.47 -0.02 0.17 -0.04 2.70 2.33 3menA1 PRO 218 HA 0.21 0.29 0.40 -0.51 4.44 4.83 3menA1 PRO 218 HB2 -0.62 -0.05 -0.17 -0.04 2.28 1.40 3menA1 PRO 218 HB3 -0.22 -0.07 0.10 -0.04 2.02 1.80 3menA1 PRO 218 HG2 -0.91 -0.17 -0.31 -0.04 2.03 0.60 3menA1 PRO 218 HG3 -0.25 0.08 0.05 -0.04 2.03 1.86 3menA1 PRO 218 HD2 -0.69 -0.01 -0.01 -0.04 3.68 2.92 3menA1 PRO 218 HD3 -0.09 0.17 0.10 -0.04 3.65 3.79 3menA1 THR 219 H 0.12 0.03 -0.49 -0.55 8.28 7.39 3menA1 THR 219 HA 0.26 0.06 0.51 -0.75 4.39 4.46 3menA1 THR 219 HB 0.07 0.02 0.09 -0.04 4.32 4.45 3menA1 THR 219 HG23 0.09 0.01 -0.06 -0.04 1.22 1.22 3menA1 ASN 220 H 0.15 0.20 0.28 -0.55 8.53 8.62 3menA1 ASN 220 HA 0.11 -0.04 0.30 -0.75 4.76 4.37 3menA1 ASN 220 HB2 0.17 0.20 -0.01 -0.04 2.88 3.19 3menA1 ASN 220 HB3 0.11 -0.04 0.20 -0.04 2.79 3.02 3menA1 ASN 220 HD21 0.06 -0.01 -0.05 -0.04 7.03 6.98 3menA1 ASN 220 HD22 0.09 0.05 -0.11 -0.04 7.74 7.73 3menA1 PHE 221 H 0.20 0.40 -0.23 -0.55 8.34 8.15 3menA1 PHE 221 HA 0.06 0.03 0.70 -0.75 4.62 4.66 3menA1 PHE 221 HB2 0.06 0.10 -0.37 -0.04 3.15 2.90 3menA1 PHE 221 HB3 0.17 0.13 -0.13 -0.04 3.06 3.19 3menA1 PHE 221 HD2 0.04 0.06 -0.14 -0.04 7.28 7.20 3menA1 PHE 221 HE2 -0.02 0.03 0.02 -0.04 7.38 7.37 3menA1 PHE 221 HZ -0.25 0.01 -0.01 -0.04 7.32 7.03 3menA1 TYR 222 H -0.24 0.13 0.09 -0.55 8.29 7.72 3menA1 TYR 222 HA -0.21 -0.04 0.26 -0.75 4.56 3.82 3menA1 TYR 222 HB2 -0.35 0.01 0.11 -0.04 3.06 2.79 3menA1 TYR 222 HB3 -0.51 0.01 0.08 -0.04 2.98 2.52 3menA1 TYR 222 HD2 -0.48 0.01 -0.12 -0.04 7.15 6.52 3menA1 TYR 222 HE2 -1.24 -0.01 -0.04 -0.04 6.85 5.52 3menA1 PRO 223 HA -1.90 -0.01 0.35 -0.51 4.44 2.37 3menA1 PRO 223 HB2 -0.51 -0.01 0.12 -0.04 2.28 1.84 3menA1 PRO 223 HB3 -0.89 0.01 0.09 -0.04 2.02 1.19 3menA1 PRO 223 HG2 -0.16 0.10 -0.01 -0.04 2.03 1.92 3menA1 PRO 223 HG3 -0.04 -0.02 0.01 -0.04 2.03 1.94 3menA1 PRO 223 HD2 -0.12 0.23 0.26 -0.04 3.68 4.01 3menA1 PRO 223 HD3 -0.04 0.03 0.44 -0.04 3.65 4.04 3menA1 ALA 224 H -0.17 0.58 0.15 -0.55 8.40 8.41 3menA1 ALA 224 HA 0.01 0.43 0.49 -0.75 4.34 4.52 3menA1 ALA 224 HB3 -0.06 0.01 -0.15 -0.04 1.41 1.17 3menA1 VAL 225 H -0.12 0.32 -0.18 -0.55 8.24 7.71 3menA1 VAL 225 HA 0.10 0.23 0.94 -0.75 4.13 4.64 3menA1 VAL 225 HB -0.01 -0.01 0.13 -0.04 2.12 2.18 3menA1 VAL 225 HG13 -0.04 0.01 -0.06 -0.04 0.97 0.84 3menA1 VAL 225 HG23 -0.10 0.04 -0.03 -0.04 0.95 0.83 3menA1 ALA 226 H -0.06 0.19 -0.06 -0.55 8.40 7.92 3menA1 ALA 226 HA 0.10 0.14 0.64 -0.75 4.34 4.46 3menA1 ALA 226 HB3 0.02 0.01 -0.08 -0.04 1.41 1.33 3menA1 GLY 227 H -0.27 0.20 0.09 -0.55 8.43 7.90 3menA1 GLY 227 HA2 -1.54 0.04 0.24 -0.51 4.01 2.23 3menA1 GLY 227 HA3 -0.84 0.19 0.79 -0.51 4.01 3.64 3menA1 PHE 228 H -0.00 0.01 -0.06 -0.55 8.34 7.73 3menA1 PHE 228 HA 0.01 0.16 0.47 -0.75 4.62 4.50 3menA1 PHE 228 HB2 -0.02 -0.00 0.00 -0.04 3.15 3.09 3menA1 PHE 228 HB3 -0.01 -0.02 0.03 -0.04 3.06 3.02 3menA1 PHE 228 HD2 -0.03 -0.02 -0.12 -0.04 7.28 7.07 3menA1 PHE 228 HE2 -0.02 0.03 -0.26 -0.04 7.38 7.09 3menA1 PHE 228 HZ 0.00 0.08 -0.31 -0.04 7.32 7.05 3menA1 ASP 229 H 0.15 0.14 0.14 -0.55 8.40 8.28 3menA1 ASP 229 HA 0.05 0.19 0.15 -0.75 4.63 4.26 3menA1 ASP 229 HB2 0.02 0.09 0.19 -0.04 2.71 2.96 3menA1 ASP 229 HB3 0.01 0.09 0.12 -0.04 2.70 2.88 3menA1 ASP 230 H 0.11 -0.03 -0.38 -0.55 8.40 7.56 3menA1 ASP 230 HA 0.05 0.23 0.68 -0.75 4.63 4.84 3menA1 ASP 230 HB2 0.04 0.03 0.15 -0.04 2.71 2.88 3menA1 ASP 230 HB3 0.03 -0.00 0.04 -0.04 2.70 2.73 3menA1 GLU 231 H 0.11 0.40 -0.32 -0.55 8.60 8.25 3menA1 GLU 231 HA 0.21 0.07 0.78 -0.75 4.29 4.59 3menA1 GLU 231 HB2 0.13 0.13 0.14 -0.04 2.09 2.45 3menA1 GLU 231 HB3 0.23 -0.01 0.04 -0.04 1.99 2.21 3menA1 GLU 231 HG2 0.09 0.05 0.01 -0.04 2.34 2.45 3menA1 GLU 231 HG3 0.12 -0.05 -0.12 -0.04 2.34 2.25 3menA1 ARG 232 H 0.13 0.21 0.12 -0.55 8.46 8.36 3menA1 ARG 232 HA 0.06 0.48 0.81 -0.75 4.34 4.93 3menA1 ARG 232 HB2 0.01 0.00 0.08 -0.04 1.90 1.95 3menA1 ARG 232 HB3 -0.01 -0.07 0.21 -0.04 1.80 1.88 3menA1 ARG 232 HG2 0.02 0.13 -0.07 -0.04 1.67 1.71 3menA1 ARG 232 HG3 0.05 -0.09 -0.35 -0.04 1.67 1.24 3menA1 ARG 232 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 3menA1 ARG 232 HD3 0.01 0.01 0.02 -0.04 3.22 3.22 3menA1 GLY 233 H -0.14 -0.04 -0.04 -0.55 8.43 7.67 3menA1 GLY 233 HA2 -1.82 0.05 0.29 -0.51 4.01 2.01 3menA1 GLY 233 HA3 -0.39 0.43 0.74 -0.51 4.01 4.29 3menA1 ALA 234 H -0.37 0.61 0.06 -0.55 8.40 8.16 3menA1 ALA 234 HA -0.06 0.12 0.63 -0.75 4.34 4.27 3menA1 ALA 234 HB3 0.06 -0.01 -0.10 -0.04 1.41 1.32 3menA1 GLY 235 H 0.00 0.12 0.13 -0.55 8.43 8.13 3menA1 GLY 235 HA2 0.01 0.05 0.36 -0.51 4.01 3.92 3menA1 GLY 235 HA3 0.01 0.05 0.54 -0.51 4.01 4.09 3menA1 GLU 236 H -0.00 0.16 0.23 -0.55 8.60 8.44 3menA1 GLU 236 HA 0.02 0.12 0.52 -0.75 4.29 4.20 3menA1 GLU 236 HB2 -0.04 0.04 0.13 -0.04 2.09 2.18 3menA1 GLU 236 HB3 -0.01 -0.05 0.13 -0.04 1.99 2.02 3menA1 GLU 236 HG2 -0.01 -0.01 0.19 -0.04 2.34 2.47 3menA1 GLU 236 HG3 -0.05 0.01 -0.04 -0.04 2.34 2.23 3menA1 GLY 237 H -0.02 0.35 -0.35 -0.55 8.43 7.86 3menA1 GLY 237 HA2 -0.02 0.17 0.23 -0.51 4.01 3.88 3menA1 GLY 237 HA3 -0.03 0.10 0.17 -0.51 4.01 3.74 3menA1 LEU 238 H 0.03 0.33 -0.65 -0.55 8.37 7.54 3menA1 LEU 238 HA -0.04 0.05 0.32 -0.75 4.35 3.93 3menA1 LEU 238 HB2 -0.00 -0.06 -0.12 -0.04 1.64 1.41 3menA1 LEU 238 HB3 0.04 0.04 0.01 -0.04 1.64 1.68 3menA1 LEU 238 HG 0.00 0.02 -0.19 -0.04 1.64 1.43 3menA1 LEU 238 HD13 -0.02 0.00 -0.13 -0.04 0.93 0.75 3menA1 LEU 238 HD23 0.01 -0.03 -0.04 -0.04 0.89 0.79 3menA1 GLY 239 H -0.03 0.47 0.32 -0.55 8.43 8.64 3menA1 GLY 239 HA2 -0.11 -0.06 0.40 -0.51 4.01 3.72 3menA1 GLY 239 HA3 -0.20 0.13 0.77 -0.51 4.01 4.20 3menA1 TYR 240 H 0.08 0.53 0.08 -0.55 8.29 8.44 3menA1 TYR 240 HA -0.09 0.15 0.86 -0.75 4.56 4.73 3menA1 TYR 240 HB2 -0.04 0.18 0.12 -0.04 3.06 3.28 3menA1 TYR 240 HB3 -0.11 -0.03 0.24 -0.04 2.98 3.05 3menA1 TYR 240 HD2 -0.06 -0.02 -0.33 -0.04 7.15 6.69 3menA1 TYR 240 HE2 0.21 0.02 -0.04 -0.04 6.85 6.99 3menA1 ASN 241 H 0.00 0.22 -0.04 -0.55 8.53 8.17 3menA1 ASN 241 HA 0.14 0.20 0.81 -0.75 4.76 5.15 3menA1 ASN 241 HB2 0.13 0.10 -0.13 -0.04 2.88 2.94 3menA1 ASN 241 HB3 0.13 -0.12 -0.16 -0.04 2.79 2.61 3menA1 ASN 241 HD21 0.41 -0.20 -0.18 -0.04 7.03 7.02 3menA1 ASN 241 HD22 0.29 0.44 -0.17 -0.04 7.74 8.26 3menA1 VAL 242 H 0.00 0.70 0.26 -0.55 8.24 8.65 3menA1 VAL 242 HA 0.01 0.18 0.97 -0.75 4.13 4.54 3menA1 VAL 242 HB -0.08 -0.07 0.15 -0.04 2.12 2.08 3menA1 VAL 242 HG13 -0.05 -0.01 -0.15 -0.04 0.97 0.72 3menA1 VAL 242 HG23 -0.07 0.02 -0.26 -0.04 0.95 0.60 3menA1 ASN 243 H 0.05 0.27 0.08 -0.55 8.53 8.39 3menA1 ASN 243 HA 0.13 0.08 0.90 -0.75 4.76 5.10 3menA1 ASN 243 HB2 0.06 0.02 -0.13 -0.04 2.88 2.79 3menA1 ASN 243 HB3 0.13 0.15 -0.18 -0.04 2.79 2.85 3menA1 ASN 243 HD21 0.05 -0.14 -0.09 -0.04 7.03 6.81 3menA1 ASN 243 HD22 0.03 0.36 -0.16 -0.04 7.74 7.92 3menA1 LEU 244 H -0.16 0.62 0.19 -0.55 8.37 8.47 3menA1 LEU 244 HA -0.12 0.16 0.87 -0.75 4.35 4.51 3menA1 LEU 244 HB2 -0.16 0.03 0.15 -0.04 1.64 1.62 3menA1 LEU 244 HB3 -0.14 -0.05 0.14 -0.04 1.64 1.54 3menA1 LEU 244 HG -0.09 -0.01 -0.48 -0.04 1.64 1.02 3menA1 LEU 244 HD13 -0.10 -0.00 -0.15 -0.04 0.93 0.63 3menA1 LEU 244 HD23 -0.07 0.05 -0.09 -0.04 0.89 0.74 3menA1 PRO 245 HA -0.43 0.30 0.55 -0.51 4.44 4.35 3menA1 PRO 245 HB2 -0.08 -0.07 -0.09 -0.04 2.28 2.01 3menA1 PRO 245 HB3 -0.09 0.10 -0.03 -0.04 2.02 1.96 3menA1 PRO 245 HG2 -0.06 0.02 -0.01 -0.04 2.03 1.94 3menA1 PRO 245 HG3 -0.01 -0.12 0.04 -0.04 2.03 1.89 3menA1 PRO 245 HD2 -0.09 0.19 0.03 -0.04 3.68 3.78 3menA1 PRO 245 HD3 -0.09 0.13 -0.24 -0.04 3.65 3.41 3menA1 MET 246 H -0.07 0.33 0.32 -0.55 8.47 8.50 3menA1 MET 246 HA -0.06 0.17 0.81 -0.75 4.52 4.69 3menA1 MET 246 HB2 -0.02 -0.04 -0.00 -0.04 2.15 2.06 3menA1 MET 246 HB3 -0.02 0.00 -0.02 -0.04 2.03 1.95 3menA1 MET 246 HG2 -0.04 0.03 -0.13 -0.04 2.63 2.45 3menA1 MET 246 HG3 -0.07 0.11 -0.27 -0.04 2.56 2.29 3menA1 MET 246 HE3 0.10 0.02 -0.23 -0.04 2.10 1.95 3menA1 PRO 247 HA -0.15 -0.01 0.52 -0.51 4.44 4.28 3menA1 PRO 247 HB2 -0.04 0.02 -0.07 -0.04 2.28 2.15 3menA1 PRO 247 HB3 -0.06 0.05 0.07 -0.04 2.02 2.04 3menA1 PRO 247 HG2 -0.04 0.03 0.06 -0.04 2.03 2.04 3menA1 PRO 247 HG3 -0.05 0.04 0.07 -0.04 2.03 2.04 3menA1 PRO 247 HD2 -0.04 0.05 0.19 -0.04 3.68 3.84 3menA1 PRO 247 HD3 -0.05 0.20 0.18 -0.04 3.65 3.94 3menA1 HIS 248 H -0.29 0.07 0.22 -0.55 8.41 7.86 3menA1 HIS 248 HA -0.17 0.07 0.59 -0.75 4.63 4.36 3menA1 HIS 248 HB2 -0.08 -0.04 0.16 -0.04 3.26 3.26 3menA1 HIS 248 HB3 -0.13 0.03 0.08 -0.04 3.20 3.14 3menA1 HIS 248 HD2 -0.35 -0.05 0.07 -0.04 6.97 6.60 3menA1 HIS 248 HE1 0.01 0.29 -0.01 -0.04 7.75 8.00 3menA1 GLY 249 H -0.03 0.32 0.33 -0.55 8.43 8.50 3menA1 GLY 249 HA2 -0.03 -0.02 0.24 -0.51 4.01 3.69 3menA1 GLY 249 HA3 -0.01 0.06 0.50 -0.51 4.01 4.05 3menA1 SER 250 H -0.02 0.40 0.21 -0.55 8.46 8.50 3menA1 SER 250 HA -0.01 0.09 0.61 -0.75 4.49 4.42 3menA1 SER 250 HB2 -0.01 0.01 0.10 -0.04 3.95 4.01 3menA1 SER 250 HB3 0.00 -0.11 0.04 -0.04 3.93 3.82 3menA1 SER 251 H 0.01 0.12 0.19 -0.55 8.46 8.23 3menA1 SER 251 HA -0.00 0.18 0.51 -0.75 4.49 4.42 3menA1 SER 251 HB2 0.02 -0.05 0.17 -0.04 3.95 4.05 3menA1 SER 251 HB3 0.01 0.18 0.14 -0.04 3.93 4.21 3menA1 GLU 252 H 0.02 0.27 0.17 -0.55 8.60 8.52 3menA1 GLU 252 HA 0.05 0.07 0.41 -0.75 4.29 4.07 3menA1 GLU 252 HB2 0.04 0.27 0.14 -0.04 2.09 2.49 3menA1 GLU 252 HB3 0.09 0.00 0.14 -0.04 1.99 2.18 3menA1 GLU 252 HG2 0.34 0.06 -0.13 -0.04 2.34 2.56 3menA1 GLU 252 HG3 0.22 -0.03 0.07 -0.04 2.34 2.55 3menA1 ALA 253 H 0.08 0.11 -0.10 -0.55 8.40 7.94 3menA1 ALA 253 HA 0.17 0.10 0.29 -0.75 4.34 4.15 3menA1 ALA 253 HB3 0.05 0.04 0.02 -0.04 1.41 1.48 3menA1 ALA 254 H 0.06 0.05 -0.35 -0.55 8.40 7.61 3menA1 ALA 254 HA 0.02 0.10 0.45 -0.75 4.34 4.15 3menA1 ALA 254 HB3 0.01 0.04 0.08 -0.04 1.41 1.51 3menA1 PHE 255 H 0.14 0.32 -0.27 -0.55 8.34 7.97 3menA1 PHE 255 HA -0.14 0.09 0.42 -0.75 4.62 4.23 3menA1 PHE 255 HB2 -0.16 -0.02 0.04 -0.04 3.15 2.97 3menA1 PHE 255 HB3 -0.24 0.13 0.18 -0.04 3.06 3.09 3menA1 PHE 255 HD2 -0.72 0.01 -0.09 -0.04 7.28 6.45 3menA1 PHE 255 HE2 -0.45 0.07 -0.08 -0.04 7.38 6.88 3menA1 PHE 255 HZ -0.19 0.03 -0.05 -0.04 7.32 7.07 3menA1 PHE 256 H 0.14 0.39 -0.10 -0.55 8.34 8.22 3menA1 PHE 256 HA -0.25 0.03 0.42 -0.75 4.62 4.07 3menA1 PHE 256 HB2 0.01 0.02 0.08 -0.04 3.15 3.22 3menA1 PHE 256 HB3 -0.03 0.04 0.05 -0.04 3.06 3.08 3menA1 PHE 256 HD2 0.04 0.04 -0.04 -0.04 7.28 7.27 3menA1 PHE 256 HE2 0.10 -0.05 -0.09 -0.04 7.38 7.29 3menA1 PHE 256 HZ 0.14 0.23 0.04 -0.04 7.32 7.68 3menA1 GLU 257 H 0.02 0.38 -0.31 -0.55 8.60 8.14 3menA1 GLU 257 HA -0.01 0.06 0.63 -0.75 4.29 4.22 3menA1 GLU 257 HB2 -0.01 0.08 0.20 -0.04 2.09 2.32 3menA1 GLU 257 HB3 -0.03 0.01 -0.03 -0.04 1.99 1.89 3menA1 GLU 257 HG2 -0.01 0.00 0.04 -0.04 2.34 2.33 3menA1 GLU 257 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 3menA1 ARG 258 H -0.16 0.44 -0.13 -0.55 8.46 8.05 3menA1 ARG 258 HA -0.12 0.04 0.48 -0.75 4.34 3.99 3menA1 ARG 258 HB2 -0.30 0.12 0.21 -0.04 1.90 1.89 3menA1 ARG 258 HB3 -0.21 -0.03 0.03 -0.04 1.80 1.56 3menA1 ARG 258 HG2 -0.10 0.08 0.04 -0.04 1.67 1.64 3menA1 ARG 258 HG3 -0.12 0.09 -0.05 -0.04 1.67 1.55 3menA1 ARG 258 HD2 -0.11 -0.05 0.03 -0.04 3.22 3.06 3menA1 ARG 258 HD3 -0.08 -0.07 -0.08 -0.04 3.22 2.95 3menA1 VAL 259 H -0.42 0.50 -0.05 -0.55 8.24 7.72 3menA1 VAL 259 HA -0.22 0.02 0.43 -0.75 4.13 3.59 3menA1 VAL 259 HB -0.14 0.04 0.12 -0.04 2.12 2.10 3menA1 VAL 259 HG13 0.01 0.01 -0.10 -0.04 0.97 0.85 3menA1 VAL 259 HG23 -0.84 0.03 -0.05 -0.04 0.95 0.05 3menA1 ASP 260 H -0.06 0.47 -0.32 -0.55 8.40 7.94 3menA1 ASP 260 HA -0.03 0.01 0.33 -0.75 4.63 4.19 3menA1 ASP 260 HB2 -0.02 0.11 0.19 -0.04 2.71 2.95 3menA1 ASP 260 HB3 -0.02 -0.04 -0.02 -0.04 2.70 2.58 3menA1 ASP 261 H -0.08 0.41 -0.21 -0.55 8.40 7.97 3menA1 ASP 261 HA -0.05 0.02 0.55 -0.75 4.63 4.40 3menA1 ASP 261 HB2 -0.09 0.16 0.17 -0.04 2.71 2.91 3menA1 ASP 261 HB3 -0.06 -0.03 0.00 -0.04 2.70 2.57 3menA1 ALA 262 H -0.09 0.54 -0.12 -0.55 8.40 8.18 3menA1 ALA 262 HA -0.07 0.01 0.31 -0.75 4.34 3.83 3menA1 ALA 262 HB3 -0.08 0.01 0.02 -0.04 1.41 1.32 3menA1 LEU 263 H -0.05 0.54 -0.15 -0.55 8.37 8.16 3menA1 LEU 263 HA -0.01 0.03 0.34 -0.75 4.35 3.95 3menA1 LEU 263 HB2 -0.02 0.05 0.07 -0.04 1.64 1.69 3menA1 LEU 263 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 3menA1 LEU 263 HG -0.02 0.18 -0.04 -0.04 1.64 1.71 3menA1 LEU 263 HD13 -0.02 -0.01 -0.08 -0.04 0.93 0.78 3menA1 LEU 263 HD23 -0.00 -0.01 -0.12 -0.04 0.89 0.71 3menA1 ARG 264 H -0.03 0.43 -0.24 -0.55 8.46 8.07 3menA1 ARG 264 HA -0.01 0.01 0.54 -0.75 4.34 4.13 3menA1 ARG 264 HB2 -0.02 -0.00 0.14 -0.04 1.90 1.97 3menA1 ARG 264 HB3 -0.03 0.18 0.16 -0.04 1.80 2.07 3menA1 ARG 264 HG2 -0.02 0.01 -0.27 -0.04 1.67 1.35 3menA1 ARG 264 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.60 3menA1 ARG 264 HD2 -0.02 -0.03 -0.03 -0.04 3.22 3.09 3menA1 ARG 264 HD3 -0.02 -0.04 0.00 -0.04 3.22 3.12 3menA1 GLU 265 H -0.03 0.51 -0.13 -0.55 8.60 8.40 3menA1 GLU 265 HA -0.02 0.03 0.43 -0.75 4.29 3.97 3menA1 GLU 265 HB2 -0.05 0.07 0.07 -0.04 2.09 2.13 3menA1 GLU 265 HB3 -0.06 -0.00 -0.01 -0.04 1.99 1.87 3menA1 GLU 265 HG2 -0.05 0.22 0.06 -0.04 2.34 2.53 3menA1 GLU 265 HG3 -0.06 -0.07 -0.05 -0.04 2.34 2.11 3menA1 LEU 266 H -0.00 0.48 -0.17 -0.55 8.37 8.13 3menA1 LEU 266 HA 0.09 0.03 0.38 -0.75 4.35 4.10 3menA1 LEU 266 HB2 0.02 0.07 0.10 -0.04 1.64 1.78 3menA1 LEU 266 HB3 0.05 0.03 -0.04 -0.04 1.64 1.63 3menA1 LEU 266 HG -0.01 0.11 -0.04 -0.04 1.64 1.66 3menA1 LEU 266 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.76 3menA1 LEU 266 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.75 3menA1 ARG 267 H 0.02 0.50 -0.15 -0.55 8.46 8.28 3menA1 ARG 267 HA 0.02 0.04 0.35 -0.75 4.34 4.00 3menA1 ARG 267 HB2 0.00 0.07 0.20 -0.04 1.90 2.13 3menA1 ARG 267 HB3 0.00 -0.06 0.02 -0.04 1.80 1.72 3menA1 ARG 267 HG2 -0.00 -0.00 0.04 -0.04 1.67 1.67 3menA1 ARG 267 HG3 -0.00 0.19 0.08 -0.04 1.67 1.89 3menA1 ARG 267 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 3menA1 ARG 267 HD3 -0.01 -0.03 -0.02 -0.04 3.22 3.11 3menA1 ARG 268 H 0.03 0.38 -0.30 -0.55 8.46 8.02 3menA1 ARG 268 HA 0.02 0.01 0.29 -0.75 4.34 3.90 3menA1 ARG 268 HB2 0.01 -0.04 0.09 -0.04 1.90 1.91 3menA1 ARG 268 HB3 0.02 0.08 0.10 -0.04 1.80 1.97 3menA1 ARG 268 HG2 0.03 0.05 -0.18 -0.04 1.67 1.53 3menA1 ARG 268 HG3 0.01 -0.05 0.04 -0.04 1.67 1.63 3menA1 ARG 268 HD2 -0.01 -0.06 -0.02 -0.04 3.22 3.09 3menA1 ARG 268 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 3menA1 PHE 269 H 0.18 0.45 -0.11 -0.55 8.34 8.31 3menA1 PHE 269 HA 0.04 0.01 0.52 -0.75 4.62 4.43 3menA1 PHE 269 HB2 0.01 -0.01 0.08 -0.04 3.15 3.19 3menA1 PHE 269 HB3 0.01 0.05 0.03 -0.04 3.06 3.11 3menA1 PHE 269 HD2 0.13 -0.01 -0.11 -0.04 7.28 7.24 3menA1 PHE 269 HE2 0.09 0.04 -0.22 -0.04 7.38 7.25 3menA1 PHE 269 HZ 0.01 0.09 -0.21 -0.04 7.32 7.16 3menA1 ALA 270 H 0.07 0.36 -0.39 -0.55 8.40 7.89 3menA1 ALA 270 HA -0.01 0.04 0.31 -0.75 4.34 3.93 3menA1 ALA 270 HB3 -0.07 0.01 0.02 -0.04 1.41 1.33 3menA1 PRO 271 HA -0.12 0.05 0.39 -0.51 4.44 4.26 3menA1 PRO 271 HB2 0.08 0.10 -0.10 -0.04 2.28 2.31 3menA1 PRO 271 HB3 0.33 -0.06 -0.13 -0.04 2.02 2.13 3menA1 PRO 271 HG2 0.05 0.05 -0.08 -0.04 2.03 2.01 3menA1 PRO 271 HG3 0.13 -0.07 -0.05 -0.04 2.03 1.99 3menA1 PRO 271 HD2 0.06 0.11 0.09 -0.04 3.68 3.90 3menA1 PRO 271 HD3 0.24 0.11 0.00 -0.04 3.65 3.97 3menA1 ASP 272 H -0.05 0.53 0.35 -0.55 8.40 8.67 3menA1 ASP 272 HA -0.08 0.13 0.73 -0.75 4.63 4.67 3menA1 ASP 272 HB2 -0.02 0.02 0.18 -0.04 2.71 2.84 3menA1 ASP 272 HB3 -0.01 -0.01 0.15 -0.04 2.70 2.79 3menA1 ALA 273 H -0.09 0.26 0.24 -0.55 8.40 8.27 3menA1 ALA 273 HA -0.15 0.23 0.56 -0.75 4.34 4.23 3menA1 ALA 273 HB3 -0.30 0.00 -0.02 -0.04 1.41 1.05 3menA1 LEU 274 H 0.01 0.87 0.31 -0.55 8.37 9.00 3menA1 LEU 274 HA 0.04 0.25 1.05 -0.75 4.35 4.94 3menA1 LEU 274 HB2 0.05 0.02 -0.16 -0.04 1.64 1.52 3menA1 LEU 274 HB3 0.07 0.07 -0.03 -0.04 1.64 1.72 3menA1 LEU 274 HG 0.08 -0.12 -0.46 -0.04 1.64 1.10 3menA1 LEU 274 HD13 0.05 0.03 -0.08 -0.04 0.93 0.89 3menA1 LEU 274 HD23 0.10 -0.00 -0.14 -0.04 0.89 0.81 3menA1 VAL 275 H 0.04 0.80 0.44 -0.55 8.24 8.96 3menA1 VAL 275 HA 0.06 0.25 0.98 -0.75 4.13 4.67 3menA1 VAL 275 HB 0.05 -0.08 0.19 -0.04 2.12 2.23 3menA1 VAL 275 HG13 0.05 -0.03 -0.09 -0.04 0.97 0.86 3menA1 VAL 275 HG23 0.03 0.02 -0.12 -0.04 0.95 0.84 3menA1 LEU 276 H 0.06 0.76 0.28 -0.55 8.37 8.92 3menA1 LEU 276 HA 0.05 0.29 1.09 -0.75 4.35 5.02 3menA1 LEU 276 HB2 0.09 0.09 -0.04 -0.04 1.64 1.74 3menA1 LEU 276 HB3 0.04 -0.04 0.15 -0.04 1.64 1.75 3menA1 LEU 276 HG -0.06 -0.15 -0.40 -0.04 1.64 0.99 3menA1 LEU 276 HD13 0.06 0.07 -0.04 -0.04 0.93 0.99 3menA1 LEU 276 HD23 0.08 -0.00 -0.11 -0.04 0.89 0.81 3menA1 SER 277 H 0.04 0.62 0.23 -0.55 8.46 8.80 3menA1 SER 277 HA -0.03 0.22 0.90 -0.75 4.49 4.82 3menA1 SER 277 HB2 0.07 0.07 0.16 -0.04 3.95 4.21 3menA1 SER 277 HB3 -0.07 -0.14 0.05 -0.04 3.93 3.73 3menA1 LEU 278 H -0.12 0.76 0.34 -0.55 8.37 8.80 3menA1 LEU 278 HA -0.22 0.07 0.58 -0.75 4.35 4.03 3menA1 LEU 278 HB2 -0.37 0.08 -0.14 -0.04 1.64 1.17 3menA1 LEU 278 HB3 -0.32 0.04 0.01 -0.04 1.64 1.33 3menA1 LEU 278 HG -1.08 -0.09 -0.40 -0.04 1.64 0.03 3menA1 LEU 278 HD13 -0.54 -0.01 -0.10 -0.04 0.93 0.24 3menA1 LEU 278 HD23 -1.15 0.02 -0.13 -0.04 0.89 -0.41 3menA1 GLY 279 H -0.26 0.35 0.09 -0.55 8.43 8.07 3menA1 GLY 279 HA2 -0.28 0.41 0.90 -0.51 4.01 4.53 3menA1 GLY 279 HA3 -0.12 -0.19 0.28 -0.51 4.01 3.47 3menA1 PHE 280 H -0.14 0.59 0.20 -0.55 8.34 8.44 3menA1 PHE 280 HA 0.03 0.22 0.80 -0.75 4.62 4.92 3menA1 PHE 280 HB2 -0.16 0.03 0.14 -0.04 3.15 3.11 3menA1 PHE 280 HB3 -0.29 -0.04 0.15 -0.04 3.06 2.84 3menA1 PHE 280 HD2 -0.90 0.03 -0.02 -0.04 7.28 6.35 3menA1 PHE 280 HE2 -0.32 0.10 -0.16 -0.04 7.38 6.96 3menA1 PHE 280 HZ -0.33 0.09 -0.08 -0.04 7.32 6.96 3menA1 ASP 281 H 0.09 0.08 -0.36 -0.55 8.40 7.67 3menA1 ASP 281 HA 0.22 0.11 0.60 -0.75 4.63 4.82 3menA1 ASP 281 HB2 0.29 0.14 0.10 -0.04 2.71 3.20 3menA1 ASP 281 HB3 0.26 -0.19 0.13 -0.04 2.70 2.86 3menA1 VAL 282 H 0.16 0.15 -0.48 -0.55 8.24 7.51 3menA1 VAL 282 HA -0.01 0.16 0.84 -0.75 4.13 4.36 3menA1 VAL 282 HB -0.40 -0.05 0.01 -0.04 2.12 1.63 3menA1 VAL 282 HG13 -0.07 0.00 -0.09 -0.04 0.97 0.77 3menA1 VAL 282 HG23 -0.24 0.01 -0.14 -0.04 0.95 0.54 3menA1 TYR 283 H 0.39 0.28 -0.18 -0.55 8.29 8.23 3menA1 TYR 283 HA 0.06 0.16 0.45 -0.75 4.56 4.48 3menA1 TYR 283 HB2 0.38 0.09 0.15 -0.04 3.06 3.64 3menA1 TYR 283 HB3 0.12 -0.10 0.14 -0.04 2.98 3.10 3menA1 TYR 283 HD2 0.05 0.06 -0.06 -0.04 7.15 7.16 3menA1 TYR 283 HE2 -0.03 -0.07 0.02 -0.04 6.85 6.72 3menA1 ARG 284 H -0.30 0.53 0.26 -0.55 8.46 8.40 3menA1 ARG 284 HA -0.19 0.19 0.41 -0.75 4.34 4.01 3menA1 ASP 285 H -1.05 -0.04 -0.28 -0.55 8.40 6.48 3menA1 ASP 285 HA -0.21 0.28 0.70 -0.75 4.63 4.65 3menA1 ASP 285 HB2 -0.53 -0.08 -0.01 -0.04 2.71 2.04 3menA1 ASP 285 HB3 -0.36 0.01 0.09 -0.04 2.70 2.40 3menA1 ASP 286 H -0.04 0.47 -0.22 -0.55 8.40 8.07 3menA1 ASP 286 HA 0.19 -0.01 0.62 -0.75 4.63 4.67 3menA1 ASP 286 HB2 0.24 -0.00 0.15 -0.04 2.71 3.07 3menA1 ASP 286 HB3 0.16 0.19 0.07 -0.04 2.70 3.08 3menA1 PRO 287 HA 0.06 0.20 0.41 -0.51 4.44 4.61 3menA1 PRO 287 HB2 0.08 0.06 -0.01 -0.04 2.28 2.36 3menA1 PRO 287 HB3 0.09 0.06 0.11 -0.04 2.02 2.24 3menA1 PRO 287 HG2 0.14 -0.02 0.03 -0.04 2.03 2.14 3menA1 PRO 287 HG3 0.13 0.08 0.07 -0.04 2.03 2.26 3menA1 PRO 287 HD2 0.25 -0.14 0.19 -0.04 3.68 3.93 3menA1 PRO 287 HD3 0.24 0.21 0.24 -0.04 3.65 4.31 3menA1 GLN 288 H 0.20 -0.07 -0.21 -0.55 8.47 7.85 3menA1 GLN 288 HA 0.19 0.23 0.75 -0.75 4.36 4.78 3menA1 GLN 288 HB2 0.36 -0.15 0.06 -0.04 2.15 2.37 3menA1 GLN 288 HB3 0.38 0.02 0.11 -0.04 2.02 2.49 3menA1 GLN 288 HG2 0.11 0.12 -0.03 -0.04 2.40 2.56 3menA1 GLN 288 HG3 0.11 -0.05 -0.04 -0.04 2.39 2.36 3menA1 GLN 288 HE21 -0.14 -0.01 -0.04 -0.04 6.97 6.74 3menA1 GLN 288 HE22 -0.24 0.02 -0.04 -0.04 7.69 7.40 3menA1 SER 289 H 0.09 0.46 -0.45 -0.55 8.46 8.01 3menA1 SER 289 HA 0.07 0.07 0.37 -0.75 4.49 4.25 3menA1 SER 289 HB2 0.06 -0.09 -0.05 -0.04 3.95 3.82 3menA1 SER 289 HB3 -0.01 0.17 0.03 -0.04 3.93 4.08 3menA1 GLN 290 H -0.05 0.10 0.22 -0.55 8.47 8.20 3menA1 GLN 290 HA -0.13 0.20 0.86 -0.75 4.36 4.54 3menA1 GLN 290 HB2 -0.30 0.02 0.12 -0.04 2.15 1.96 3menA1 GLN 290 HB3 -0.22 -0.09 0.26 -0.04 2.02 1.93 3menA1 GLN 290 HG2 -0.45 0.12 -0.30 -0.04 2.40 1.73 3menA1 GLN 290 HG3 -1.46 0.03 0.00 -0.04 2.39 0.92 3menA1 GLN 290 HE21 -0.31 -0.02 0.01 -0.04 6.97 6.61 3menA1 GLN 290 HE22 -0.43 0.02 -0.04 -0.04 7.69 7.21 3menA1 VAL 291 H -0.07 0.28 0.10 -0.55 8.24 8.01 3menA1 VAL 291 HA -0.05 0.29 0.65 -0.75 4.13 4.27 3menA1 VAL 291 HB -0.04 0.07 -0.21 -0.04 2.12 1.90 3menA1 VAL 291 HG13 -0.18 -0.03 -0.08 -0.04 0.97 0.64 3menA1 VAL 291 HG23 -0.02 -0.07 -0.19 -0.04 0.95 0.63 3menA1 ALA 292 H -0.06 0.23 -0.06 -0.55 8.40 7.96 3menA1 ALA 292 HA -0.10 0.23 0.48 -0.75 4.34 4.19 3menA1 ALA 292 HB3 -0.05 -0.04 0.10 -0.04 1.41 1.38 3menA1 VAL 293 H -0.18 0.56 -0.21 -0.55 8.24 7.86 3menA1 VAL 293 HA -0.13 -0.03 0.48 -0.75 4.13 3.69 3menA1 VAL 293 HB -0.38 0.10 -0.25 -0.04 2.12 1.56 3menA1 VAL 293 HG13 -0.72 -0.01 -0.19 -0.04 0.97 0.01 3menA1 VAL 293 HG23 -0.86 0.01 -0.09 -0.04 0.95 -0.03 3menA1 THR 294 H 0.00 0.08 0.24 -0.55 8.28 8.05 3menA1 THR 294 HA 0.18 0.22 0.84 -0.75 4.39 4.86 3menA1 THR 294 HB 0.11 -0.03 0.18 -0.04 4.32 4.53 3menA1 THR 294 HG23 0.03 0.07 0.05 -0.04 1.22 1.33 3menA1 THR 295 H 0.30 0.22 0.18 -0.55 8.28 8.42 3menA1 THR 295 HA 0.37 0.09 0.41 -0.75 4.39 4.51 3menA1 THR 295 HB 0.13 0.00 0.15 -0.04 4.32 4.57 3menA1 THR 295 HG23 0.06 0.04 -0.14 -0.04 1.22 1.14 3menA1 ASP 296 H 0.12 0.08 -0.09 -0.55 8.40 7.96 3menA1 ASP 296 HA 0.10 0.17 0.40 -0.75 4.63 4.54 3menA1 ASP 296 HB2 0.06 -0.07 0.06 -0.04 2.71 2.72 3menA1 ASP 296 HB3 0.04 0.08 -0.04 -0.04 2.70 2.75 3menA1 GLY 297 H 0.10 -0.02 -0.37 -0.55 8.43 7.59 3menA1 GLY 297 HA2 0.19 0.06 0.39 -0.51 4.01 4.14 3menA1 GLY 297 HA3 0.12 -0.03 0.31 -0.51 4.01 3.91 3menA1 PHE 298 H 0.20 0.36 -0.24 -0.55 8.34 8.10 3menA1 PHE 298 HA 0.28 0.02 0.35 -0.75 4.62 4.51 3menA1 PHE 298 HB2 0.16 0.17 0.16 -0.04 3.15 3.60 3menA1 PHE 298 HB3 0.32 0.04 0.05 -0.04 3.06 3.42 3menA1 PHE 298 HD2 0.13 0.01 -0.02 -0.04 7.28 7.36 3menA1 PHE 298 HE2 0.03 0.03 -0.05 -0.04 7.38 7.34 3menA1 PHE 298 HZ 0.14 -0.14 -0.03 -0.04 7.32 7.24 3menA1 GLY 299 H 0.22 0.28 -0.35 -0.55 8.43 8.03 3menA1 GLY 299 HA2 0.08 0.24 0.31 -0.51 4.01 4.13 3menA1 GLY 299 HA3 0.09 0.05 0.28 -0.51 4.01 3.91 3menA1 ARG 300 H 0.13 0.32 -0.17 -0.55 8.46 8.18 3menA1 ARG 300 HA 0.06 0.09 0.41 -0.75 4.34 4.15 3menA1 ARG 300 HB2 -0.10 -0.03 0.06 -0.04 1.90 1.80 3menA1 ARG 300 HB3 -0.05 0.08 0.16 -0.04 1.80 1.96 3menA1 ARG 300 HG2 -0.70 0.01 -0.18 -0.04 1.67 0.76 3menA1 ARG 300 HG3 -0.22 0.04 0.01 -0.04 1.67 1.46 3menA1 ARG 300 HD2 -0.30 0.01 -0.03 -0.04 3.22 2.85 3menA1 ARG 300 HD3 -0.64 -0.09 -0.02 -0.04 3.22 2.42 3menA1 LEU 301 H 0.38 0.47 -0.11 -0.55 8.37 8.57 3menA1 LEU 301 HA 0.40 0.03 0.49 -0.75 4.35 4.51 3menA1 LEU 301 HB2 0.45 -0.06 0.05 -0.04 1.64 2.04 3menA1 LEU 301 HB3 0.45 0.07 0.14 -0.04 1.64 2.27 3menA1 LEU 301 HG 0.44 0.05 -0.25 -0.04 1.64 1.85 3menA1 LEU 301 HD13 0.16 -0.01 -0.03 -0.04 0.93 1.02 3menA1 LEU 301 HD23 0.32 -0.03 -0.06 -0.04 0.89 1.08 3menA1 GLY 302 H 0.09 0.66 -0.08 -0.55 8.43 8.55 3menA1 GLY 302 HA2 -0.67 -0.04 0.33 -0.51 4.01 3.12 3menA1 GLY 302 HA3 -0.65 0.21 0.40 -0.51 4.01 3.46 3menA1 HIS 303 H 0.08 0.48 -0.27 -0.55 8.41 8.15 3menA1 HIS 303 HA -0.11 0.32 0.25 -0.75 4.63 4.34 3menA1 HIS 303 HB2 -0.05 -0.01 0.12 -0.04 3.26 3.28 3menA1 HIS 303 HB3 -0.04 -0.01 0.08 -0.04 3.20 3.20 3menA1 HIS 303 HD2 -0.08 0.17 0.06 -0.04 6.97 7.07 3menA1 HIS 303 HE1 -0.04 -0.07 -0.04 -0.04 7.75 7.56 3menA1 LEU 304 H 0.03 0.43 -0.21 -0.55 8.37 8.08 3menA1 LEU 304 HA -0.20 0.03 0.40 -0.75 4.35 3.83 3menA1 LEU 304 HB2 0.09 0.04 0.18 -0.04 1.64 1.92 3menA1 LEU 304 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 3menA1 LEU 304 HG -0.03 0.12 0.06 -0.04 1.64 1.74 3menA1 LEU 304 HD13 0.14 -0.05 -0.07 -0.04 0.93 0.91 3menA1 LEU 304 HD23 -0.09 -0.01 -0.02 -0.04 0.89 0.73 3menA1 ILE 305 H 0.05 0.45 -0.19 -0.55 8.25 8.01 3menA1 ILE 305 HA 0.04 0.07 0.41 -0.75 4.18 3.95 3menA1 ILE 305 HB 0.30 0.07 0.02 -0.04 1.89 2.24 3menA1 ILE 305 HG12 0.18 0.15 -0.01 -0.04 1.49 1.77 3menA1 ILE 305 HG13 0.21 -0.11 -0.08 -0.04 1.21 1.19 3menA1 ILE 305 HG23 0.24 -0.01 -0.14 -0.04 0.93 0.98 3menA1 ILE 305 HD13 0.07 -0.01 -0.16 -0.04 0.88 0.74 3menA1 GLY 306 H -0.14 0.53 -0.01 -0.55 8.43 8.26 3menA1 GLY 306 HA2 -0.79 0.02 0.56 -0.51 4.01 3.28 3menA1 GLY 306 HA3 -0.73 0.26 0.40 -0.51 4.01 3.43 3menA1 ALA 307 H -0.18 0.49 -0.23 -0.55 8.40 7.92 3menA1 ALA 307 HA -0.10 0.05 0.44 -0.75 4.34 3.98 3menA1 ALA 307 HB3 -0.21 -0.00 0.06 -0.04 1.41 1.22 3menA1 LEU 308 H -0.08 0.27 -0.65 -0.55 8.37 7.36 3menA1 LEU 308 HA -0.04 0.01 0.47 -0.75 4.35 4.04 3menA1 LEU 308 HB2 -0.00 0.07 0.01 -0.04 1.64 1.68 3menA1 LEU 308 HB3 -0.00 -0.04 0.01 -0.04 1.64 1.57 3menA1 LEU 308 HG -0.02 0.14 0.14 -0.04 1.64 1.86 3menA1 LEU 308 HD13 0.03 -0.04 -0.04 -0.04 0.93 0.84 3menA1 LEU 308 HD23 -0.02 -0.04 -0.05 -0.04 0.89 0.74 3menA1 ARG 309 H -0.08 0.46 -0.40 -0.55 8.46 7.89 3menA1 ARG 309 HA -0.04 0.05 0.30 -0.75 4.34 3.90 3menA1 LEU 310 H 0.01 0.02 -0.32 -0.55 8.37 7.54 3menA1 LEU 310 HA -0.00 0.23 0.77 -0.75 4.35 4.59 3menA1 LEU 310 HB2 0.04 -0.13 -0.14 -0.04 1.64 1.37 3menA1 LEU 310 HB3 -0.00 0.02 -0.15 -0.04 1.64 1.47 3menA1 LEU 310 HG 0.00 0.07 -0.25 -0.04 1.64 1.43 3menA1 LEU 310 HD13 0.03 -0.05 -0.18 -0.04 0.93 0.69 3menA1 LEU 310 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.75 3menA1 PRO 311 HA 0.07 0.29 0.76 -0.51 4.44 5.05 3menA1 PRO 311 HB2 -0.04 -0.13 0.13 -0.04 2.28 2.20 3menA1 PRO 311 HB3 0.06 0.12 0.07 -0.04 2.02 2.23 3menA1 PRO 311 HG2 -0.10 0.10 0.18 -0.04 2.03 2.17 3menA1 PRO 311 HG3 0.03 0.03 0.10 -0.04 2.03 2.14 3menA1 PRO 311 HD2 -0.08 0.20 0.26 -0.04 3.68 4.01 3menA1 PRO 311 HD3 -0.02 0.16 0.20 -0.04 3.65 3.95 3menA1 THR 312 H 0.12 0.57 0.28 -0.55 8.28 8.70 3menA1 THR 312 HA 0.09 0.33 1.12 -0.75 4.39 5.18 3menA1 THR 312 HB 0.31 -0.01 0.15 -0.04 4.32 4.73 3menA1 THR 312 HG23 0.18 -0.07 -0.30 -0.04 1.22 0.98 3menA1 VAL 313 H 0.07 0.60 0.33 -0.55 8.24 8.69 3menA1 VAL 313 HA 0.09 0.20 0.96 -0.75 4.13 4.63 3menA1 VAL 313 HB 0.06 -0.05 0.19 -0.04 2.12 2.28 3menA1 VAL 313 HG13 0.06 -0.04 -0.19 -0.04 0.97 0.76 3menA1 VAL 313 HG23 0.06 0.04 -0.15 -0.04 0.95 0.85 3menA1 ILE 314 H 0.13 0.71 0.35 -0.55 8.25 8.88 3menA1 ILE 314 HA 0.05 0.13 0.95 -0.75 4.18 4.56 3menA1 ILE 314 HB 0.23 -0.02 0.19 -0.04 1.89 2.24 3menA1 ILE 314 HG12 -0.08 -0.03 -0.07 -0.04 1.49 1.26 3menA1 ILE 314 HG13 -0.01 0.00 -0.24 -0.04 1.21 0.92 3menA1 ILE 314 HG23 -0.08 -0.03 -0.14 -0.04 0.93 0.65 3menA1 ILE 314 HD13 -0.37 0.02 -0.10 -0.04 0.88 0.38 3menA1 VAL 315 H 0.04 0.86 0.41 -0.55 8.24 9.00 3menA1 VAL 315 HA 0.08 0.16 0.97 -0.75 4.13 4.59 3menA1 VAL 315 HB 0.02 -0.03 0.09 -0.04 2.12 2.16 3menA1 VAL 315 HG13 0.01 -0.04 -0.12 -0.04 0.97 0.78 3menA1 VAL 315 HG23 0.04 0.02 -0.21 -0.04 0.95 0.76 3menA1 GLN 316 H 0.05 0.53 0.39 -0.55 8.47 8.88 3menA1 GLN 316 HA 0.04 0.05 0.70 -0.75 4.36 4.39 3menA1 GLN 316 HB2 0.11 0.02 0.23 -0.04 2.15 2.48 3menA1 GLN 316 HB3 0.02 -0.01 0.32 -0.04 2.02 2.30 3menA1 GLN 316 HG2 0.09 -0.03 -0.00 -0.04 2.40 2.41 3menA1 GLN 316 HG3 0.04 0.20 -0.09 -0.04 2.39 2.49 3menA1 GLN 316 HE21 0.01 -0.21 -0.01 -0.04 6.97 6.72 3menA1 GLN 316 HE22 0.01 0.23 -0.07 -0.04 7.69 7.82 3menA1 GLU 317 H -0.12 0.70 0.36 -0.55 8.60 8.99 3menA1 GLU 317 HA -0.08 0.03 0.90 -0.75 4.29 4.40 3menA1 GLU 317 HB2 -0.25 0.04 -0.03 -0.04 2.09 1.80 3menA1 GLU 317 HB3 -0.46 -0.12 0.17 -0.04 1.99 1.53 3menA1 GLU 317 HG2 -0.18 0.16 -0.15 -0.04 2.34 2.14 3menA1 GLU 317 HG3 -0.46 0.00 -0.10 -0.04 2.34 1.74 3menA1 GLY 318 H -0.09 -0.02 0.13 -0.55 8.43 7.91 3menA1 GLY 318 HA2 -0.14 0.25 0.43 -0.51 4.01 4.03 3menA1 GLY 318 HA3 0.07 -0.07 0.38 -0.51 4.01 3.89 3menA1 GLY 319 H -0.76 0.12 0.07 -0.55 8.43 7.32 3menA1 GLY 319 HA2 -0.01 -0.08 0.26 -0.51 4.01 3.67 3menA1 GLY 319 HA3 -0.02 0.14 0.72 -0.51 4.01 4.33 3menA1 TYR 320 H 0.17 0.06 0.14 -0.55 8.29 8.10 3menA1 TYR 320 HA 0.05 0.31 0.73 -0.75 4.56 4.89 3menA1 TYR 320 HB2 0.10 -0.02 0.08 -0.04 3.06 3.18 3menA1 TYR 320 HB3 0.02 0.15 0.15 -0.04 2.98 3.27 3menA1 TYR 320 HD2 0.07 0.15 -0.10 -0.04 7.15 7.23 3menA1 TYR 320 HE2 0.14 0.05 -0.03 -0.04 6.85 6.97 3menA1 HIS 321 H 0.23 0.02 -0.02 -0.55 8.41 8.09 3menA1 HIS 321 HA 0.09 0.18 0.69 -0.75 4.63 4.83 3menA1 HIS 321 HB2 0.17 0.00 0.06 -0.04 3.26 3.46 3menA1 HIS 321 HB3 0.14 -0.04 0.11 -0.04 3.20 3.36 3menA1 HIS 321 HD2 0.09 0.13 0.04 -0.04 6.97 7.19 3menA1 HIS 321 HE1 0.13 0.05 -0.12 -0.04 7.75 7.77 3menA1 ILE 322 H -0.13 0.31 0.19 -0.55 8.25 8.08 3menA1 ILE 322 HA -0.08 0.08 0.15 -0.75 4.18 3.58 3menA1 ILE 322 HB -0.11 -0.01 0.15 -0.04 1.89 1.88 3menA1 ILE 322 HG12 -0.03 0.15 0.12 -0.04 1.49 1.69 3menA1 ILE 322 HG13 -0.04 0.04 0.04 -0.04 1.21 1.21 3menA1 ILE 322 HG23 -0.07 0.02 -0.13 -0.04 0.93 0.70 3menA1 ILE 322 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.69 3menA1 GLU 323 H -0.31 0.12 -0.07 -0.55 8.60 7.79 3menA1 GLU 323 HA -0.09 0.13 0.37 -0.75 4.29 3.95 3menA1 GLU 323 HB2 -0.14 0.00 0.04 -0.04 2.09 1.95 3menA1 GLU 323 HB3 -0.04 0.05 0.12 -0.04 1.99 2.09 3menA1 GLU 323 HG2 -0.12 -0.07 0.05 -0.04 2.34 2.16 3menA1 GLU 323 HG3 -0.06 0.06 0.03 -0.04 2.34 2.33 3menA1 SER 324 H 0.01 0.34 -0.45 -0.55 8.46 7.81 3menA1 SER 324 HA -0.06 0.24 1.02 -0.75 4.49 4.93 3menA1 SER 324 HB2 -0.40 -0.07 0.12 -0.04 3.95 3.56 3menA1 SER 324 HB3 0.22 0.03 -0.05 -0.04 3.93 4.09 3menA1 LEU 325 H -0.13 0.45 -0.05 -0.55 8.37 8.09 3menA1 LEU 325 HA -0.44 -0.00 0.23 -0.75 4.35 3.38 3menA1 LEU 325 HB2 -0.16 0.11 0.16 -0.04 1.64 1.71 3menA1 LEU 325 HB3 -0.25 0.04 -0.07 -0.04 1.64 1.32 3menA1 LEU 325 HG -0.09 0.09 -0.16 -0.04 1.64 1.43 3menA1 LEU 325 HD13 -0.09 0.05 0.01 -0.04 0.93 0.86 3menA1 LEU 325 HD23 -0.14 0.00 -0.10 -0.04 0.89 0.61 3menA1 GLU 326 H -0.18 0.16 -0.18 -0.55 8.60 7.86 3menA1 GLU 326 HA -0.20 0.11 0.32 -0.75 4.29 3.77 3menA1 GLU 326 HB2 -0.12 0.12 0.05 -0.04 2.09 2.09 3menA1 GLU 326 HB3 -0.11 -0.03 0.05 -0.04 1.99 1.86 3menA1 GLU 326 HG2 -0.11 0.00 -0.11 -0.04 2.34 2.09 3menA1 GLU 326 HG3 -0.08 0.06 -0.09 -0.04 2.34 2.18 3menA1 ALA 327 H -0.16 0.10 -0.22 -0.55 8.40 7.58 3menA1 ALA 327 HA -0.09 0.11 0.39 -0.75 4.34 4.00 3menA1 ALA 327 HB3 -0.09 0.01 0.08 -0.04 1.41 1.38 3menA1 ASN 328 H -0.35 0.57 -0.12 -0.55 8.53 8.08 3menA1 ASN 328 HA -0.17 -0.01 0.46 -0.75 4.76 4.29 3menA1 ASN 328 HB2 -0.80 0.11 0.10 -0.04 2.88 2.25 3menA1 ASN 328 HB3 -1.08 -0.04 0.01 -0.04 2.79 1.64 3menA1 ASN 328 HD21 -1.88 -0.10 -0.01 -0.04 7.03 5.00 3menA1 ASN 328 HD22 -0.54 0.00 -0.05 -0.04 7.74 7.11 3menA1 ALA 329 H -0.63 0.66 -0.05 -0.55 8.40 7.83 3menA1 ALA 329 HA -0.15 -0.01 0.46 -0.75 4.34 3.89 3menA1 ALA 329 HB3 -0.25 0.02 0.06 -0.04 1.41 1.20 3menA1 ARG 330 H -0.11 0.53 -0.15 -0.55 8.46 8.18 3menA1 ARG 330 HA 0.04 0.08 0.41 -0.75 4.34 4.12 3menA1 ARG 330 HB2 -0.07 0.09 0.15 -0.04 1.90 2.03 3menA1 ARG 330 HB3 -0.03 -0.02 -0.07 -0.04 1.80 1.64 3menA1 ARG 330 HG2 -0.08 0.05 -0.04 -0.04 1.67 1.55 3menA1 ARG 330 HG3 -0.11 -0.02 -0.04 -0.04 1.67 1.46 3menA1 ARG 330 HD2 -0.09 0.06 -0.02 -0.04 3.22 3.13 3menA1 ARG 330 HD3 -0.10 -0.08 0.01 -0.04 3.22 3.01 3menA1 SER 331 H 0.01 0.60 -0.07 -0.55 8.46 8.45 3menA1 SER 331 HA 0.06 0.05 0.48 -0.75 4.49 4.33 3menA1 SER 331 HB2 0.07 -0.02 0.10 -0.04 3.95 4.06 3menA1 SER 331 HB3 0.15 0.02 0.18 -0.04 3.93 4.24 3menA1 PHE 332 H 0.22 0.54 -0.19 -0.55 8.34 8.36 3menA1 PHE 332 HA 0.14 0.13 0.11 -0.75 4.62 4.25 3menA1 PHE 332 HB2 0.15 -0.10 0.08 -0.04 3.15 3.24 3menA1 PHE 332 HB3 -0.12 0.13 0.15 -0.04 3.06 3.18 3menA1 PHE 332 HD2 -0.65 0.03 -0.13 -0.04 7.28 6.50 3menA1 PHE 332 HE2 -0.39 0.03 -0.17 -0.04 7.38 6.81 3menA1 PHE 332 HZ -0.09 0.06 -0.10 -0.04 7.32 7.15 3menA1 PHE 333 H 0.26 0.64 -0.10 -0.55 8.34 8.59 3menA1 PHE 333 HA 0.11 0.02 0.36 -0.75 4.62 4.36 3menA1 PHE 333 HB2 -0.00 0.07 0.05 -0.04 3.15 3.22 3menA1 PHE 333 HB3 0.17 0.06 -0.01 -0.04 3.06 3.23 3menA1 PHE 333 HD2 0.06 0.10 -0.06 -0.04 7.28 7.34 3menA1 PHE 333 HE2 -0.34 -0.03 -0.09 -0.04 7.38 6.88 3menA1 PHE 333 HZ -1.44 -0.05 -0.09 -0.04 7.32 5.70 3menA1 GLY 334 H 0.12 0.35 -0.45 -0.55 8.43 7.91 3menA1 GLY 334 HA2 0.09 0.08 0.47 -0.51 4.01 4.15 3menA1 GLY 334 HA3 0.05 0.00 0.29 -0.51 4.01 3.85 3menA1 GLY 335 H -0.00 0.49 -0.03 -0.55 8.43 8.34 3menA1 GLY 335 HA2 -0.04 0.01 0.55 -0.51 4.01 4.01 3menA1 GLY 335 HA3 -0.02 0.13 0.42 -0.51 4.01 4.03 3menA1 PHE 336 H -0.09 0.51 -0.07 -0.55 8.34 8.13 3menA1 PHE 336 HA -0.11 0.20 0.20 -0.75 4.62 4.15 3menA1 PHE 336 HB2 -0.58 -0.08 0.08 -0.04 3.15 2.52 3menA1 PHE 336 HB3 0.03 0.08 0.05 -0.04 3.06 3.18 3menA1 PHE 336 HD2 0.02 0.01 -0.11 -0.04 7.28 7.16 3menA1 PHE 336 HE2 0.10 -0.01 -0.14 -0.04 7.38 7.29 3menA1 PHE 336 HZ 0.09 0.10 -0.02 -0.04 7.32 7.44 3menA1 GLY 337 H 0.17 0.26 -0.53 -0.55 8.43 7.79 3menA1 GLY 337 HA2 0.10 0.10 0.37 -0.51 4.01 4.07 3menA1 GLY 337 HA3 0.17 0.02 0.24 -0.51 4.01 3.94 3menA1 ALA 338 H -0.01 0.38 -0.48 -0.55 8.40 7.74 3menA1 ALA 338 HA -0.02 0.08 0.18 -0.75 4.34 3.84 3menA1 ALA 338 HB3 -0.13 0.02 0.08 -0.04 1.41 1.34