============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 9 1.000 15.794 -50.466 29.729 -99.200 -91.000 TRP 14 1.040 9.863 -41.961 23.891 -99.200 -91.000 TRP6 14 1.020 9.924 -39.702 24.571 -99.200 -91.000 TYR 27 0.840 14.206 -53.590 24.394 -99.200 -91.000 TRP 37 1.040 11.326 -66.980 35.169 -99.200 -91.000 TRP6 37 1.020 13.478 -67.011 36.131 -99.200 -91.000 HIS 39 0.900 9.591 -58.885 41.953 -99.200 -91.000 HIS 40 0.900 5.520 -65.596 39.222 -99.200 -91.000 PHE 74 1.000 19.268 -57.385 35.037 -99.200 -91.000 TYR 76 0.840 18.040 -47.412 33.486 -99.200 -91.000 TYR 78 0.840 28.250 -51.594 35.775 -99.200 -91.000 PHE 82 1.000 18.093 -51.374 41.577 -99.200 -91.000 HIS 90 0.900 30.478 -62.871 32.784 -99.200 -91.000 TYR 124 0.840 25.380 -29.965 41.503 -99.200 -91.000 TYR 168 0.840 22.880 -16.191 40.810 -99.200 -91.000 TRP 169 1.040 24.595 -20.427 38.561 -99.200 -91.000 TRP6 169 1.020 26.190 -18.828 37.926 -99.200 -91.000 TYR 173 0.840 20.414 -18.953 29.051 -99.200 -91.000 HIS 176 0.900 24.557 -9.737 32.298 -99.200 -91.000 TRP 180 1.040 23.738 -10.006 25.641 -99.200 -91.000 TRP6 180 1.020 24.020 -8.000 24.405 -99.200 -91.000 PHE 191 1.000 19.175 -24.063 28.790 -99.200 -91.000 PHE 204 1.000 25.348 -28.641 27.356 -99.200 -91.000 TRP 205 1.040 29.429 -35.983 25.848 -99.200 -91.000 TRP6 205 1.020 28.960 -36.227 28.139 -99.200 -91.000 HIS 206 0.900 30.821 -32.309 19.837 -99.200 -91.000 HIS 210 0.900 35.794 -25.375 26.279 -99.200 -91.000 TYR 211 0.840 32.135 -25.359 29.293 -99.200 -91.000 HIS 225 0.900 27.301 -44.480 31.774 -99.200 -91.000 HIS 229 0.900 26.046 -42.475 41.105 -99.200 -91.000 PHE 231 1.000 26.980 -32.525 36.797 -99.200 -91.000 HIS 234 0.900 29.563 -31.320 44.655 -99.200 -91.000 HIS 238 0.900 29.654 -30.342 48.500 -99.200 -91.000 TYR 258 0.840 19.969 -35.775 40.071 -99.200 -91.000 HIS 260 0.900 14.616 -40.566 48.362 -99.200 -91.000 HIS 270 0.900 2.907 -29.030 45.405 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a0pA1 GLN 3 HA 0.03 0.01 0.24 -0.75 4.36 3.88 1a0pA1 GLN 3 HB2 0.08 -0.02 0.14 -0.04 2.15 2.31 1a0pA1 GLN 3 HB3 0.07 0.02 0.07 -0.04 2.02 2.14 1a0pA1 GLN 3 HG2 0.06 0.03 0.06 -0.04 2.40 2.50 1a0pA1 GLN 3 HG3 0.04 -0.00 0.07 -0.04 2.39 2.45 1a0pA1 GLN 3 HE21 0.07 0.05 0.02 -0.04 6.97 7.07 1a0pA1 GLN 3 HE22 0.08 0.00 0.02 -0.04 7.69 7.76 1a0pA1 ASP 4 H 0.09 0.25 0.15 -0.55 8.40 8.34 1a0pA1 ASP 4 HA -0.02 0.05 0.11 -0.75 4.63 4.01 1a0pA1 ASP 4 HB2 0.28 0.09 0.13 -0.04 2.71 3.17 1a0pA1 ASP 4 HB3 0.09 0.03 0.05 -0.04 2.70 2.83 1a0pA1 LEU 5 H 0.02 0.21 -0.14 -0.55 8.37 7.91 1a0pA1 LEU 5 HA 0.00 0.13 0.58 -0.75 4.35 4.31 1a0pA1 LEU 5 HB2 -0.01 0.04 -0.00 -0.04 1.64 1.63 1a0pA1 LEU 5 HB3 -0.00 0.03 -0.05 -0.04 1.64 1.57 1a0pA1 LEU 5 HG 0.00 -0.03 -0.00 -0.04 1.64 1.56 1a0pA1 LEU 5 HD13 -0.02 0.02 -0.01 -0.04 0.93 0.88 1a0pA1 LEU 5 HD23 0.01 0.02 0.01 -0.04 0.89 0.89 1a0pA1 ALA 6 H -0.00 0.22 -0.21 -0.55 8.40 7.86 1a0pA1 ALA 6 HA -0.00 0.05 0.64 -0.75 4.34 4.26 1a0pA1 ALA 6 HB3 0.01 0.08 0.13 -0.04 1.41 1.59 1a0pA1 ARG 7 H -0.04 0.53 -0.12 -0.55 8.46 8.28 1a0pA1 ARG 7 HA -0.03 -0.01 0.12 -0.75 4.34 3.67 1a0pA1 ARG 7 HB2 -0.17 0.14 0.12 -0.04 1.90 1.95 1a0pA1 ARG 7 HB3 -0.22 -0.04 0.09 -0.04 1.80 1.59 1a0pA1 ARG 7 HG2 -0.14 -0.03 -0.02 -0.04 1.67 1.44 1a0pA1 ARG 7 HG3 -0.12 0.08 -0.20 -0.04 1.67 1.38 1a0pA1 ARG 7 HD2 -0.67 -0.07 -0.04 -0.04 3.22 2.40 1a0pA1 ARG 7 HD3 -1.07 0.00 -0.02 -0.04 3.22 2.09 1a0pA1 ILE 8 H -0.03 0.23 -0.49 -0.55 8.25 7.42 1a0pA1 ILE 8 HA 0.01 0.06 0.43 -0.75 4.18 3.93 1a0pA1 ILE 8 HB 0.01 0.12 0.08 -0.04 1.89 2.06 1a0pA1 ILE 8 HG12 -0.07 -0.03 -0.05 -0.04 1.49 1.29 1a0pA1 ILE 8 HG13 -0.09 -0.05 -0.10 -0.04 1.21 0.94 1a0pA1 ILE 8 HG23 0.08 -0.01 -0.06 -0.04 0.93 0.90 1a0pA1 ILE 8 HD13 -0.01 -0.01 -0.02 -0.04 0.88 0.81 1a0pA1 GLU 9 H -0.01 0.36 -0.20 -0.55 8.60 8.21 1a0pA1 GLU 9 HA -0.03 0.01 0.42 -0.75 4.29 3.94 1a0pA1 GLU 9 HB2 -0.02 0.07 0.23 -0.04 2.09 2.33 1a0pA1 GLU 9 HB3 -0.03 0.01 0.10 -0.04 1.99 2.04 1a0pA1 GLU 9 HG2 -0.05 0.02 0.04 -0.04 2.34 2.30 1a0pA1 GLU 9 HG3 -0.06 -0.06 0.08 -0.04 2.34 2.26 1a0pA1 GLN 10 H 0.01 0.81 -0.09 -0.55 8.47 8.64 1a0pA1 GLN 10 HA 0.02 -0.01 0.08 -0.75 4.36 3.70 1a0pA1 GLN 10 HB2 0.11 0.09 0.09 -0.04 2.15 2.40 1a0pA1 GLN 10 HB3 0.15 -0.04 0.05 -0.04 2.02 2.14 1a0pA1 GLN 10 HG2 0.05 -0.02 -0.05 -0.04 2.40 2.34 1a0pA1 GLN 10 HG3 0.03 0.20 -0.09 -0.04 2.39 2.49 1a0pA1 GLN 10 HE21 0.06 0.03 -0.09 -0.04 6.97 6.93 1a0pA1 GLN 10 HE22 0.04 0.00 -0.07 -0.04 7.69 7.63 1a0pA1 PHE 11 H -0.03 0.47 -0.26 -0.55 8.34 7.98 1a0pA1 PHE 11 HA -1.08 -0.05 0.04 -0.75 4.62 2.78 1a0pA1 PHE 11 HB2 -1.19 -0.02 0.08 -0.04 3.15 1.97 1a0pA1 PHE 11 HB3 -0.37 0.14 0.20 -0.04 3.06 2.99 1a0pA1 PHE 11 HD2 -0.47 0.04 -0.02 -0.04 7.28 6.79 1a0pA1 PHE 11 HE2 -0.07 0.01 -0.12 -0.04 7.38 7.16 1a0pA1 PHE 11 HZ -0.11 -0.03 -0.08 -0.04 7.32 7.05 1a0pA1 LEU 12 H -0.12 0.66 -0.04 -0.55 8.37 8.33 1a0pA1 LEU 12 HA -0.49 -0.03 0.37 -0.75 4.35 3.45 1a0pA1 LEU 12 HB2 -0.08 0.19 0.20 -0.04 1.64 1.91 1a0pA1 LEU 12 HB3 -0.09 -0.08 -0.03 -0.04 1.64 1.40 1a0pA1 LEU 12 HG -0.02 -0.04 0.01 -0.04 1.64 1.54 1a0pA1 LEU 12 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 1a0pA1 LEU 12 HD23 0.04 0.06 -0.05 -0.04 0.89 0.90 1a0pA1 ASP 13 H -0.10 0.72 -0.06 -0.55 8.40 8.40 1a0pA1 ASP 13 HA -0.03 -0.06 0.46 -0.75 4.63 4.25 1a0pA1 ASP 13 HB2 -0.02 0.30 0.13 -0.04 2.71 3.09 1a0pA1 ASP 13 HB3 0.02 -0.06 -0.11 -0.04 2.70 2.51 1a0pA1 ALA 14 H -0.06 0.66 -0.08 -0.55 8.40 8.37 1a0pA1 ALA 14 HA 0.08 -0.02 0.37 -0.75 4.34 4.03 1a0pA1 ALA 14 HB3 0.13 0.00 0.08 -0.04 1.41 1.58 1a0pA1 LEU 15 H -0.32 0.88 -0.07 -0.55 8.37 8.31 1a0pA1 LEU 15 HA -0.12 -0.08 -0.04 -0.75 4.35 3.35 1a0pA1 LEU 15 HB2 -0.48 0.06 0.27 -0.04 1.64 1.45 1a0pA1 LEU 15 HB3 -0.17 -0.06 0.01 -0.04 1.64 1.38 1a0pA1 LEU 15 HG -1.07 0.05 -0.03 -0.04 1.64 0.55 1a0pA1 LEU 15 HD13 -0.04 -0.03 -0.06 -0.04 0.93 0.76 1a0pA1 LEU 15 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.77 1a0pA1 TRP 16 H 0.11 1.21 0.12 -0.55 7.97 8.86 1a0pA1 TRP 16 HA -0.09 -0.06 0.29 -0.75 4.62 4.01 1a0pA1 TRP 16 HB2 -0.10 -0.05 0.13 -0.04 3.23 3.17 1a0pA1 TRP 16 HB3 -0.08 0.10 0.22 -0.04 3.23 3.43 1a0pA1 TRP 16 HD1 -0.06 -0.07 -0.02 -0.04 7.22 7.02 1a0pA1 TRP 16 HE1 -0.03 -0.03 -0.00 -0.04 10.20 10.09 1a0pA1 TRP 16 HE3 -0.04 0.16 -0.20 -0.04 7.59 7.47 1a0pA1 TRP 16 HZ2 -0.02 0.01 -0.04 -0.04 7.44 7.35 1a0pA1 TRP 16 HZ3 -0.02 0.07 -0.23 -0.04 7.13 6.91 1a0pA1 TRP 16 HH2 -0.01 0.04 -0.25 -0.04 7.19 6.93 1a0pA1 LEU 17 H 0.22 0.68 -0.20 -0.55 8.37 8.53 1a0pA1 LEU 17 HA -0.07 -0.04 0.30 -0.75 4.35 3.79 1a0pA1 LEU 17 HB2 0.07 0.18 0.18 -0.04 1.64 2.04 1a0pA1 LEU 17 HB3 0.03 -0.21 -0.02 -0.04 1.64 1.40 1a0pA1 LEU 17 HG 0.30 0.17 -0.00 -0.04 1.64 2.08 1a0pA1 LEU 17 HD13 0.11 -0.05 -0.07 -0.04 0.93 0.87 1a0pA1 LEU 17 HD23 0.20 -0.02 -0.07 -0.04 0.89 0.96 1a0pA1 GLU 18 H -0.07 0.64 -0.10 -0.55 8.60 8.53 1a0pA1 GLU 18 HA -0.09 0.03 0.43 -0.75 4.29 3.90 1a0pA1 GLU 18 HB2 -0.05 0.13 0.13 -0.04 2.09 2.26 1a0pA1 GLU 18 HB3 -0.06 -0.06 0.17 -0.04 1.99 2.00 1a0pA1 GLU 18 HG2 -0.05 -0.07 0.01 -0.04 2.34 2.18 1a0pA1 GLU 18 HG3 -0.03 -0.05 -0.18 -0.04 2.34 2.04 1a0pA1 LYS 19 H -0.28 0.48 -0.52 -0.55 8.42 7.54 1a0pA1 LYS 19 HA -0.35 0.06 0.22 -0.75 4.32 3.50 1a0pA1 LYS 19 HB2 -0.15 -0.05 -0.05 -0.04 1.87 1.58 1a0pA1 LYS 19 HB3 -0.13 -0.04 0.30 -0.04 1.79 1.87 1a0pA1 LYS 19 HG2 -0.32 0.04 0.06 -0.04 1.46 1.21 1a0pA1 LYS 19 HG3 -0.20 -0.01 0.06 -0.04 1.46 1.26 1a0pA1 LYS 19 HD2 -0.13 -0.01 0.07 -0.04 1.69 1.59 1a0pA1 LYS 19 HD3 -0.14 -0.01 0.03 -0.04 1.68 1.51 1a0pA1 LYS 19 HE2 -0.08 -0.00 0.03 -0.04 2.99 2.89 1a0pA1 LYS 19 HE3 -0.08 -0.02 0.05 -0.04 2.99 2.90 1a0pA1 ASN 20 H -0.19 0.23 -0.17 -0.55 8.53 7.85 1a0pA1 ASN 20 HA -0.08 0.11 0.33 -0.75 4.76 4.36 1a0pA1 ASN 20 HB2 -0.08 0.04 -0.29 -0.04 2.88 2.50 1a0pA1 ASN 20 HB3 -0.07 -0.02 -0.22 -0.04 2.79 2.44 1a0pA1 ASN 20 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 1a0pA1 ASN 20 HD22 -0.02 0.00 -0.04 -0.04 7.74 7.64 1a0pA1 LEU 21 H -0.06 0.12 0.12 -0.55 8.37 8.00 1a0pA1 LEU 21 HA -0.07 0.00 0.31 -0.75 4.35 3.84 1a0pA1 LEU 21 HB2 -0.08 0.25 -0.24 -0.04 1.64 1.53 1a0pA1 LEU 21 HB3 -0.14 -0.24 0.24 -0.04 1.64 1.46 1a0pA1 LEU 21 HG -0.07 0.00 0.03 -0.04 1.64 1.56 1a0pA1 LEU 21 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 1a0pA1 LEU 21 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.62 1a0pA1 ALA 22 H -0.09 0.22 0.25 -0.55 8.40 8.24 1a0pA1 ALA 22 HA -0.02 0.18 0.42 -0.75 4.34 4.17 1a0pA1 ALA 22 HB3 -0.04 0.04 0.05 -0.04 1.41 1.41 1a0pA1 GLU 23 H 0.02 0.26 0.14 -0.55 8.60 8.48 1a0pA1 GLU 23 HA 0.03 0.11 0.30 -0.75 4.29 3.98 1a0pA1 GLU 23 HB2 0.03 0.00 0.08 -0.04 2.09 2.16 1a0pA1 GLU 23 HB3 0.01 0.05 -0.00 -0.04 1.99 2.01 1a0pA1 GLU 23 HG2 0.16 -0.02 0.03 -0.04 2.34 2.47 1a0pA1 GLU 23 HG3 0.09 0.06 0.03 -0.04 2.34 2.48 1a0pA1 ASN 24 H -0.02 0.08 -0.19 -0.55 8.53 7.85 1a0pA1 ASN 24 HA -0.02 0.14 0.56 -0.75 4.76 4.68 1a0pA1 ASN 24 HB2 -0.05 -0.25 0.09 -0.04 2.88 2.63 1a0pA1 ASN 24 HB3 -0.03 0.08 -0.01 -0.04 2.79 2.79 1a0pA1 ASN 24 HD21 -0.01 0.06 0.01 -0.04 7.03 7.05 1a0pA1 ASN 24 HD22 -0.02 0.01 0.00 -0.04 7.74 7.70 1a0pA1 THR 25 H -0.09 0.10 -0.12 -0.55 8.28 7.62 1a0pA1 THR 25 HA -0.18 0.03 0.16 -0.75 4.39 3.65 1a0pA1 THR 25 HB -0.18 0.04 0.10 -0.04 4.32 4.24 1a0pA1 THR 25 HG23 -0.10 0.01 0.04 -0.04 1.22 1.12 1a0pA1 LEU 26 H -0.13 0.81 -0.18 -0.55 8.37 8.32 1a0pA1 LEU 26 HA -0.18 -0.02 0.03 -0.75 4.35 3.42 1a0pA1 LEU 26 HB2 -0.02 -0.01 0.12 -0.04 1.64 1.69 1a0pA1 LEU 26 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 1a0pA1 LEU 26 HG -0.09 -0.12 0.01 -0.04 1.64 1.40 1a0pA1 LEU 26 HD13 0.16 -0.00 -0.13 -0.04 0.93 0.92 1a0pA1 LEU 26 HD23 -0.06 -0.00 0.03 -0.04 0.89 0.82 1a0pA1 ASN 27 H -0.05 0.55 -0.16 -0.55 8.53 8.33 1a0pA1 ASN 27 HA 0.01 -0.02 0.33 -0.75 4.76 4.33 1a0pA1 ASN 27 HB2 -0.01 -0.04 0.12 -0.04 2.88 2.92 1a0pA1 ASN 27 HB3 -0.01 0.19 0.34 -0.04 2.79 3.26 1a0pA1 ASN 27 HD21 0.01 -0.03 -0.09 -0.04 7.03 6.88 1a0pA1 ASN 27 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.71 1a0pA1 ALA 28 H -0.03 0.82 0.01 -0.55 8.40 8.66 1a0pA1 ALA 28 HA 0.04 0.01 0.39 -0.75 4.34 4.03 1a0pA1 ALA 28 HB3 0.01 0.00 0.10 -0.04 1.41 1.48 1a0pA1 TYR 29 H 0.05 0.71 -0.10 -0.55 8.29 8.40 1a0pA1 TYR 29 HA 0.04 -0.08 0.06 -0.75 4.56 3.83 1a0pA1 TYR 29 HB2 0.04 0.20 0.08 -0.04 3.06 3.34 1a0pA1 TYR 29 HB3 0.16 -0.05 -0.03 -0.04 2.98 3.01 1a0pA1 TYR 29 HD2 0.05 -0.03 -0.09 -0.04 7.15 7.04 1a0pA1 TYR 29 HE2 0.06 -0.01 -0.04 -0.04 6.85 6.82 1a0pA1 ARG 30 H 0.10 0.45 0.03 -0.55 8.46 8.49 1a0pA1 ARG 30 HA 0.09 -0.00 0.36 -0.75 4.34 4.02 1a0pA1 ARG 30 HB2 0.03 0.03 0.09 -0.04 1.90 2.01 1a0pA1 ARG 30 HB3 0.03 0.03 0.04 -0.04 1.80 1.86 1a0pA1 ARG 30 HG2 0.02 -0.01 -0.20 -0.04 1.67 1.43 1a0pA1 ARG 30 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.61 1a0pA1 ARG 30 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1a0pA1 ARG 30 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.13 1a0pA1 ARG 31 H 0.05 0.69 0.02 -0.55 8.46 8.67 1a0pA1 ARG 31 HA 0.03 -0.04 0.61 -0.75 4.34 4.20 1a0pA1 ARG 31 HB2 0.04 0.20 0.21 -0.04 1.90 2.30 1a0pA1 ARG 31 HB3 0.06 0.23 0.31 -0.04 1.80 2.35 1a0pA1 ARG 31 HG2 0.03 -0.03 0.02 -0.04 1.67 1.65 1a0pA1 ARG 31 HG3 0.03 -0.05 -0.01 -0.04 1.67 1.60 1a0pA1 ARG 31 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 1a0pA1 ARG 31 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 1a0pA1 ASP 32 H 0.07 0.73 0.05 -0.55 8.40 8.71 1a0pA1 ASP 32 HA 0.02 0.02 0.30 -0.75 4.63 4.22 1a0pA1 ASP 32 HB2 0.06 0.03 0.05 -0.04 2.71 2.81 1a0pA1 ASP 32 HB3 -0.00 -0.01 -0.01 -0.04 2.70 2.64 1a0pA1 LEU 33 H 0.04 0.62 -0.16 -0.55 8.37 8.32 1a0pA1 LEU 33 HA -0.03 0.01 0.33 -0.75 4.35 3.91 1a0pA1 LEU 33 HB2 0.02 0.09 0.10 -0.04 1.64 1.80 1a0pA1 LEU 33 HB3 -0.07 -0.07 0.01 -0.04 1.64 1.47 1a0pA1 LEU 33 HG -0.02 0.13 0.08 -0.04 1.64 1.79 1a0pA1 LEU 33 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.81 1a0pA1 LEU 33 HD23 -0.16 -0.03 -0.30 -0.04 0.89 0.36 1a0pA1 SER 34 H 0.03 0.52 -0.24 -0.55 8.46 8.22 1a0pA1 SER 34 HA 0.03 -0.06 0.48 -0.75 4.49 4.19 1a0pA1 SER 34 HB2 0.03 0.09 0.23 -0.04 3.95 4.26 1a0pA1 SER 34 HB3 0.02 -0.10 0.10 -0.04 3.93 3.92 1a0pA1 MET 35 H 0.03 0.70 -0.07 -0.55 8.47 8.59 1a0pA1 MET 35 HA 0.06 -0.00 0.40 -0.75 4.52 4.23 1a0pA1 MET 35 HB2 0.05 -0.01 0.09 -0.04 2.15 2.23 1a0pA1 MET 35 HB3 0.02 0.11 0.16 -0.04 2.03 2.29 1a0pA1 MET 35 HG2 0.12 -0.09 -0.07 -0.04 2.63 2.56 1a0pA1 MET 35 HG3 0.08 -0.02 0.00 -0.04 2.56 2.58 1a0pA1 MET 35 HE3 0.01 0.00 -0.02 -0.04 2.10 2.06 1a0pA1 MET 36 H 0.01 0.62 -0.09 -0.55 8.47 8.47 1a0pA1 MET 36 HA 0.05 -0.05 0.23 -0.75 4.52 4.00 1a0pA1 MET 36 HB2 -0.06 0.04 0.08 -0.04 2.15 2.17 1a0pA1 MET 36 HB3 -0.00 0.09 0.19 -0.04 2.03 2.26 1a0pA1 MET 36 HG2 0.10 -0.08 -0.15 -0.04 2.63 2.46 1a0pA1 MET 36 HG3 -0.06 -0.02 -0.04 -0.04 2.56 2.40 1a0pA1 MET 36 HE3 0.07 0.01 -0.05 -0.04 2.10 2.08 1a0pA1 VAL 37 H 0.06 0.59 -0.09 -0.55 8.24 8.25 1a0pA1 VAL 37 HA 0.12 -0.01 0.13 -0.75 4.13 3.62 1a0pA1 VAL 37 HB 0.14 -0.11 0.02 -0.04 2.12 2.14 1a0pA1 VAL 37 HG13 0.03 0.04 -0.04 -0.04 0.97 0.96 1a0pA1 VAL 37 HG23 0.23 -0.02 -0.12 -0.04 0.95 1.00 1a0pA1 GLU 38 H 0.06 0.70 -0.07 -0.55 8.60 8.75 1a0pA1 GLU 38 HA -0.13 -0.05 0.47 -0.75 4.29 3.83 1a0pA1 GLU 38 HB2 0.01 0.20 0.25 -0.04 2.09 2.50 1a0pA1 GLU 38 HB3 -0.02 0.02 0.20 -0.04 1.99 2.15 1a0pA1 GLU 38 HG2 -0.31 -0.04 0.02 -0.04 2.34 1.97 1a0pA1 GLU 38 HG3 -0.01 -0.04 0.05 -0.04 2.34 2.30 1a0pA1 TRP 39 H 0.19 0.90 -0.03 -0.55 7.97 8.48 1a0pA1 TRP 39 HA -0.02 -0.04 0.23 -0.75 4.62 4.04 1a0pA1 TRP 39 HB2 -0.00 0.01 -0.06 -0.04 3.23 3.13 1a0pA1 TRP 39 HB3 -0.01 0.16 0.11 -0.04 3.23 3.45 1a0pA1 TRP 39 HD1 0.05 -0.01 -0.03 -0.04 7.22 7.18 1a0pA1 TRP 39 HE1 0.03 -0.01 -0.03 -0.04 10.20 10.14 1a0pA1 TRP 39 HE3 -0.00 0.07 -0.23 -0.04 7.59 7.39 1a0pA1 TRP 39 HZ2 0.01 -0.01 -0.09 -0.04 7.44 7.31 1a0pA1 TRP 39 HZ3 -0.01 -0.11 -0.07 -0.04 7.13 6.90 1a0pA1 TRP 39 HH2 -0.01 -0.01 0.07 -0.04 7.19 7.21 1a0pA1 LEU 40 H 0.34 0.66 -0.13 -0.55 8.37 8.69 1a0pA1 LEU 40 HA 0.11 -0.06 0.16 -0.75 4.35 3.81 1a0pA1 LEU 40 HB2 0.08 0.08 -0.05 -0.04 1.64 1.71 1a0pA1 LEU 40 HB3 0.03 -0.12 -0.39 -0.04 1.64 1.12 1a0pA1 LEU 40 HG 0.44 0.11 -0.05 -0.04 1.64 2.10 1a0pA1 LEU 40 HD13 0.16 -0.02 -0.24 -0.04 0.93 0.79 1a0pA1 LEU 40 HD23 0.37 -0.04 -0.08 -0.04 0.89 1.10 1a0pA1 HIS 41 H 0.08 0.67 -0.20 -0.55 8.41 8.41 1a0pA1 HIS 41 HA 0.01 0.29 0.43 -0.75 4.63 4.60 1a0pA1 HIS 41 HB2 -0.07 0.17 0.30 -0.04 3.26 3.63 1a0pA1 HIS 41 HB3 0.00 -0.08 0.15 -0.04 3.20 3.22 1a0pA1 HIS 41 HD2 0.03 0.07 0.11 -0.04 6.97 7.13 1a0pA1 HIS 41 HE1 0.03 -0.21 0.08 -0.04 7.75 7.60 1a0pA1 HIS 42 H -0.11 0.73 -0.01 -0.55 8.41 8.47 1a0pA1 HIS 42 HA -0.03 -0.06 0.21 -0.75 4.63 4.00 1a0pA1 HIS 42 HB2 -0.20 0.22 0.11 -0.04 3.26 3.35 1a0pA1 HIS 42 HB3 -0.13 -0.09 0.01 -0.04 3.20 2.94 1a0pA1 HIS 42 HD2 0.01 -0.05 0.01 -0.04 6.97 6.89 1a0pA1 HIS 42 HE1 0.04 -0.05 -0.07 -0.04 7.75 7.63 1a0pA1 ARG 43 H -0.19 0.36 -0.31 -0.55 8.46 7.76 1a0pA1 ARG 43 HA -0.16 0.06 0.62 -0.75 4.34 4.11 1a0pA1 ARG 43 HB2 -0.28 -0.06 0.11 -0.04 1.90 1.63 1a0pA1 ARG 43 HB3 -0.28 -0.09 0.19 -0.04 1.80 1.58 1a0pA1 ARG 43 HG2 -0.65 0.04 0.01 -0.04 1.67 1.03 1a0pA1 ARG 43 HG3 -1.38 -0.03 -0.07 -0.04 1.67 0.15 1a0pA1 ARG 43 HD2 -1.06 -0.08 -0.01 -0.04 3.22 2.04 1a0pA1 ARG 43 HD3 -0.45 -0.02 0.02 -0.04 3.22 2.73 1a0pA1 GLY 44 H -0.01 0.89 -0.40 -0.55 8.43 8.36 1a0pA1 GLY 44 HA2 0.01 -0.02 0.39 -0.51 4.01 3.88 1a0pA1 GLY 44 HA3 -0.02 0.02 0.79 -0.51 4.01 4.29 1a0pA1 LEU 45 H -0.04 0.18 -0.48 -0.55 8.37 7.48 1a0pA1 LEU 45 HA -0.02 -0.06 0.22 -0.75 4.35 3.73 1a0pA1 LEU 45 HB2 -0.01 0.19 -0.02 -0.04 1.64 1.75 1a0pA1 LEU 45 HB3 0.02 -0.15 0.02 -0.04 1.64 1.49 1a0pA1 LEU 45 HG -0.03 0.19 -0.01 -0.04 1.64 1.75 1a0pA1 LEU 45 HD13 0.05 -0.04 0.05 -0.04 0.93 0.95 1a0pA1 LEU 45 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1a0pA1 THR 46 H -0.01 0.06 0.10 -0.55 8.28 7.88 1a0pA1 THR 46 HA -0.36 0.21 0.69 -0.75 4.39 4.17 1a0pA1 THR 46 HB -0.02 0.20 -0.33 -0.04 4.32 4.12 1a0pA1 THR 46 HG23 0.06 -0.08 -0.12 -0.04 1.22 1.03 1a0pA1 LEU 47 H 0.06 0.17 0.15 -0.55 8.37 8.21 1a0pA1 LEU 47 HA 0.17 0.11 0.37 -0.75 4.35 4.24 1a0pA1 LEU 47 HB2 0.11 -0.05 0.18 -0.04 1.64 1.83 1a0pA1 LEU 47 HB3 0.14 0.08 0.02 -0.04 1.64 1.84 1a0pA1 LEU 47 HG 0.01 -0.05 0.04 -0.04 1.64 1.60 1a0pA1 LEU 47 HD13 -0.17 0.00 0.03 -0.04 0.93 0.75 1a0pA1 LEU 47 HD23 -0.15 0.02 -0.04 -0.04 0.89 0.68 1a0pA1 ALA 48 H 0.25 0.02 -0.14 -0.55 8.40 7.99 1a0pA1 ALA 48 HA 0.09 0.11 0.22 -0.75 4.34 4.00 1a0pA1 ALA 48 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 1a0pA1 THR 49 H 0.07 0.03 -0.39 -0.55 8.28 7.44 1a0pA1 THR 49 HA 0.01 0.29 1.03 -0.75 4.39 4.97 1a0pA1 THR 49 HB 0.00 -0.01 0.01 -0.04 4.32 4.29 1a0pA1 THR 49 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 1a0pA1 ALA 50 H 0.09 0.44 0.05 -0.55 8.40 8.42 1a0pA1 ALA 50 HA 0.04 -0.05 0.47 -0.75 4.34 4.04 1a0pA1 ALA 50 HB3 0.10 0.01 0.06 -0.04 1.41 1.55 1a0pA1 GLN 51 H -0.00 0.01 0.27 -0.55 8.47 8.20 1a0pA1 GLN 51 HA -0.11 0.29 0.90 -0.75 4.36 4.68 1a0pA1 GLN 51 HB2 -0.03 -0.09 0.17 -0.04 2.15 2.16 1a0pA1 GLN 51 HB3 -0.06 -0.11 0.18 -0.04 2.02 1.99 1a0pA1 GLN 51 HG2 -0.02 0.29 -0.02 -0.04 2.40 2.61 1a0pA1 GLN 51 HG3 -0.03 -0.01 0.05 -0.04 2.39 2.36 1a0pA1 GLN 51 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.83 1a0pA1 GLN 51 HE22 -0.03 0.08 -0.03 -0.04 7.69 7.68 1a0pA1 SER 52 H -0.14 0.22 0.17 -0.55 8.46 8.16 1a0pA1 SER 52 HA -0.19 0.16 0.43 -0.75 4.49 4.14 1a0pA1 SER 52 HB2 -0.14 -0.00 -0.07 -0.04 3.95 3.69 1a0pA1 SER 52 HB3 -0.22 0.31 0.21 -0.04 3.93 4.19 1a0pA1 ASP 53 H -0.06 0.07 -0.24 -0.55 8.40 7.63 1a0pA1 ASP 53 HA -0.02 0.15 0.66 -0.75 4.63 4.67 1a0pA1 ASP 53 HB2 -0.02 -0.04 0.09 -0.04 2.71 2.71 1a0pA1 ASP 53 HB3 0.01 0.08 -0.01 -0.04 2.70 2.73 1a0pA1 ASP 54 H 0.01 0.03 -0.18 -0.55 8.40 7.71 1a0pA1 ASP 54 HA 0.24 0.08 0.36 -0.75 4.63 4.56 1a0pA1 ASP 54 HB2 0.06 0.16 0.28 -0.04 2.71 3.16 1a0pA1 ASP 54 HB3 0.27 0.07 0.14 -0.04 2.70 3.14 1a0pA1 LEU 55 H -0.08 0.41 -0.21 -0.55 8.37 7.94 1a0pA1 LEU 55 HA -0.21 0.00 -0.10 -0.75 4.35 3.28 1a0pA1 LEU 55 HB2 -0.19 0.02 0.03 -0.04 1.64 1.46 1a0pA1 LEU 55 HB3 -0.17 0.02 -0.08 -0.04 1.64 1.36 1a0pA1 LEU 55 HG -0.17 0.01 -0.11 -0.04 1.64 1.33 1a0pA1 LEU 55 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 1a0pA1 LEU 55 HD23 -0.75 0.01 -0.32 -0.04 0.89 -0.21 1a0pA1 GLN 56 H -0.07 0.39 -0.35 -0.55 8.47 7.90 1a0pA1 GLN 56 HA -0.08 0.02 0.45 -0.75 4.36 4.00 1a0pA1 GLN 56 HB2 -0.03 -0.01 0.28 -0.04 2.15 2.35 1a0pA1 GLN 56 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.94 1a0pA1 GLN 56 HG2 -0.05 0.05 0.06 -0.04 2.40 2.41 1a0pA1 GLN 56 HG3 -0.03 -0.08 0.00 -0.04 2.39 2.25 1a0pA1 GLN 56 HE21 -0.02 0.10 -0.04 -0.04 6.97 6.98 1a0pA1 GLN 56 HE22 -0.02 -0.08 -0.08 -0.04 7.69 7.48 1a0pA1 ALA 57 H 0.02 0.76 -0.01 -0.55 8.40 8.63 1a0pA1 ALA 57 HA 0.04 -0.04 0.51 -0.75 4.34 4.10 1a0pA1 ALA 57 HB3 0.26 0.02 0.13 -0.04 1.41 1.77 1a0pA1 LEU 58 H -0.48 0.48 -0.02 -0.55 8.37 7.80 1a0pA1 LEU 58 HA -0.99 -0.06 0.31 -0.75 4.35 2.85 1a0pA1 LEU 58 HB2 -1.79 -0.02 0.01 -0.04 1.64 -0.20 1a0pA1 LEU 58 HB3 -0.62 0.10 -0.01 -0.04 1.64 1.07 1a0pA1 LEU 58 HG -1.30 -0.02 -0.07 -0.04 1.64 0.22 1a0pA1 LEU 58 HD13 -0.63 -0.04 -0.06 -0.04 0.93 0.16 1a0pA1 LEU 58 HD23 -0.34 0.01 -0.28 -0.04 0.89 0.25 1a0pA1 LEU 59 H -0.26 0.37 -0.30 -0.55 8.37 7.63 1a0pA1 LEU 59 HA -0.15 -0.02 0.43 -0.75 4.35 3.86 1a0pA1 LEU 59 HB2 -0.11 0.19 0.09 -0.04 1.64 1.76 1a0pA1 LEU 59 HB3 -0.08 -0.09 -0.12 -0.04 1.64 1.31 1a0pA1 LEU 59 HG -0.17 0.02 -0.01 -0.04 1.64 1.44 1a0pA1 LEU 59 HD13 -0.09 -0.02 -0.09 -0.04 0.93 0.69 1a0pA1 LEU 59 HD23 -0.08 -0.03 -0.09 -0.04 0.89 0.64 1a0pA1 ALA 60 H -0.08 0.44 -0.05 -0.55 8.40 8.17 1a0pA1 ALA 60 HA -0.02 0.01 0.59 -0.75 4.34 4.17 1a0pA1 ALA 60 HB3 0.00 -0.02 0.13 -0.04 1.41 1.48 1a0pA1 GLU 61 H -0.01 0.44 -0.07 -0.55 8.60 8.42 1a0pA1 GLU 61 HA 0.06 -0.11 0.42 -0.75 4.29 3.91 1a0pA1 GLU 61 HB2 0.02 0.17 0.15 -0.04 2.09 2.39 1a0pA1 GLU 61 HB3 0.14 -0.07 0.03 -0.04 1.99 2.05 1a0pA1 GLU 61 HG2 0.18 -0.05 0.01 -0.04 2.34 2.45 1a0pA1 GLU 61 HG3 0.29 -0.01 -0.08 -0.04 2.34 2.51 1a0pA1 ARG 62 H 0.04 -0.08 0.14 -0.55 8.46 8.01 1a0pA1 ARG 62 HA 0.01 0.10 0.29 -0.75 4.34 3.99 1a0pA1 ARG 62 HB2 0.03 -0.06 0.13 -0.04 1.90 1.95 1a0pA1 ARG 62 HB3 0.02 -0.02 -0.01 -0.04 1.80 1.75 1a0pA1 ARG 62 HG2 0.01 -0.05 -0.05 -0.04 1.67 1.54 1a0pA1 ARG 62 HG3 0.01 0.03 -0.12 -0.04 1.67 1.54 1a0pA1 ARG 62 HD2 0.02 -0.04 0.03 -0.04 3.22 3.19 1a0pA1 ARG 62 HD3 0.01 -0.03 0.03 -0.04 3.22 3.18 1a0pA1 LEU 63 H -0.00 0.13 0.03 -0.55 8.37 7.98 1a0pA1 LEU 63 HA -0.00 -0.05 0.20 -0.75 4.35 3.74 1a0pA1 LEU 63 HB2 -0.00 0.18 -0.57 -0.04 1.64 1.21 1a0pA1 LEU 63 HB3 -0.01 -0.02 0.34 -0.04 1.64 1.91 1a0pA1 LEU 63 HG -0.00 -0.13 0.18 -0.04 1.64 1.65 1a0pA1 LEU 63 HD13 0.00 -0.00 -0.05 -0.04 0.93 0.83 1a0pA1 LEU 63 HD23 0.00 -0.02 0.05 -0.04 0.89 0.88 1a0pA1 SER 71 HA 0.00 -0.03 0.44 -0.75 4.49 4.14 1a0pA1 SER 71 HB2 0.01 0.09 0.11 -0.04 3.95 4.12 1a0pA1 SER 71 HB3 0.02 -0.14 0.10 -0.04 3.93 3.86 1a0pA1 SER 72 H -0.01 0.11 0.10 -0.55 8.46 8.12 1a0pA1 SER 72 HA -0.03 0.19 0.13 -0.75 4.49 4.03 1a0pA1 SER 72 HB2 -0.03 0.08 0.01 -0.04 3.95 3.98 1a0pA1 SER 72 HB3 -0.02 0.03 -0.04 -0.04 3.93 3.86 1a0pA1 ALA 73 H 0.00 0.06 -0.19 -0.55 8.40 7.72 1a0pA1 ALA 73 HA 0.00 0.10 0.15 -0.75 4.34 3.83 1a0pA1 ALA 73 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 1a0pA1 ARG 74 H 0.03 0.09 -0.16 -0.55 8.46 7.86 1a0pA1 ARG 74 HA 0.09 -0.01 0.41 -0.75 4.34 4.08 1a0pA1 ARG 74 HB2 0.05 0.15 0.16 -0.04 1.90 2.22 1a0pA1 ARG 74 HB3 0.11 -0.04 0.11 -0.04 1.80 1.94 1a0pA1 ARG 74 HG2 0.03 -0.06 0.08 -0.04 1.67 1.68 1a0pA1 ARG 74 HG3 0.04 0.05 0.06 -0.04 1.67 1.77 1a0pA1 ARG 74 HD2 0.03 0.02 0.01 -0.04 3.22 3.24 1a0pA1 ARG 74 HD3 0.05 -0.01 0.03 -0.04 3.22 3.25 1a0pA1 LEU 75 H 0.01 0.73 -0.08 -0.55 8.37 8.47 1a0pA1 LEU 75 HA -0.02 -0.11 0.10 -0.75 4.35 3.56 1a0pA1 LEU 75 HB2 -0.03 -0.01 0.05 -0.04 1.64 1.61 1a0pA1 LEU 75 HB3 -0.04 0.14 0.05 -0.04 1.64 1.76 1a0pA1 LEU 75 HG -0.09 -0.01 -0.28 -0.04 1.64 1.22 1a0pA1 LEU 75 HD13 -0.07 -0.05 -0.02 -0.04 0.93 0.74 1a0pA1 LEU 75 HD23 -0.12 0.02 -0.09 -0.04 0.89 0.66 1a0pA1 LEU 76 H -0.02 0.83 -0.13 -0.55 8.37 8.50 1a0pA1 LEU 76 HA -0.05 -0.03 0.43 -0.75 4.35 3.95 1a0pA1 LEU 76 HB2 -0.03 0.18 0.10 -0.04 1.64 1.85 1a0pA1 LEU 76 HB3 -0.01 0.03 0.16 -0.04 1.64 1.78 1a0pA1 LEU 76 HG -0.02 -0.06 -0.02 -0.04 1.64 1.49 1a0pA1 LEU 76 HD13 -0.05 -0.01 -0.00 -0.04 0.93 0.83 1a0pA1 LEU 76 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.79 1a0pA1 SER 77 H 0.00 0.70 0.01 -0.55 8.46 8.63 1a0pA1 SER 77 HA -0.01 -0.06 0.31 -0.75 4.49 3.98 1a0pA1 SER 77 HB2 0.12 -0.10 0.11 -0.04 3.95 4.04 1a0pA1 SER 77 HB3 0.06 0.01 0.12 -0.04 3.93 4.09 1a0pA1 ALA 78 H -0.14 0.59 0.00 -0.55 8.40 8.30 1a0pA1 ALA 78 HA -1.06 -0.06 0.14 -0.75 4.34 2.61 1a0pA1 ALA 78 HB3 -0.34 -0.00 0.02 -0.04 1.41 1.05 1a0pA1 VAL 79 H -0.12 0.63 -0.17 -0.55 8.24 8.03 1a0pA1 VAL 79 HA -0.05 -0.04 0.39 -0.75 4.13 3.68 1a0pA1 VAL 79 HB -0.02 0.12 0.04 -0.04 2.12 2.22 1a0pA1 VAL 79 HG13 0.11 -0.04 -0.16 -0.04 0.97 0.84 1a0pA1 VAL 79 HG23 -0.06 0.14 0.01 -0.04 0.95 1.00 1a0pA1 ARG 80 H -0.04 0.84 0.02 -0.55 8.46 8.73 1a0pA1 ARG 80 HA 0.05 -0.03 0.66 -0.75 4.34 4.26 1a0pA1 ARG 80 HB2 -0.01 0.11 0.13 -0.04 1.90 2.09 1a0pA1 ARG 80 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 1a0pA1 ARG 80 HG2 -0.01 -0.05 -0.00 -0.04 1.67 1.56 1a0pA1 ARG 80 HG3 -0.02 0.12 0.01 -0.04 1.67 1.74 1a0pA1 ARG 80 HD2 -0.01 -0.01 -0.07 -0.04 3.22 3.08 1a0pA1 ARG 80 HD3 0.00 -0.05 -0.06 -0.04 3.22 3.07 1a0pA1 ARG 81 H -0.09 0.70 0.00 -0.55 8.46 8.52 1a0pA1 ARG 81 HA 0.06 -0.01 0.13 -0.75 4.34 3.77 1a0pA1 ARG 81 HB2 -0.01 0.14 0.15 -0.04 1.90 2.14 1a0pA1 ARG 81 HB3 0.39 -0.06 0.03 -0.04 1.80 2.13 1a0pA1 ARG 81 HG2 0.05 -0.04 0.05 -0.04 1.67 1.69 1a0pA1 ARG 81 HG3 0.04 0.01 -0.04 -0.04 1.67 1.64 1a0pA1 ARG 81 HD2 0.25 -0.01 -0.02 -0.04 3.22 3.39 1a0pA1 ARG 81 HD3 0.14 -0.02 -0.01 -0.04 3.22 3.29 1a0pA1 LEU 82 H -0.40 0.58 -0.17 -0.55 8.37 7.83 1a0pA1 LEU 82 HA -1.64 -0.01 0.15 -0.75 4.35 2.10 1a0pA1 LEU 82 HB2 -1.09 -0.00 0.06 -0.04 1.64 0.57 1a0pA1 LEU 82 HB3 -0.60 0.12 0.09 -0.04 1.64 1.21 1a0pA1 LEU 82 HG -0.78 -0.02 -0.33 -0.04 1.64 0.47 1a0pA1 LEU 82 HD13 -0.62 -0.02 -0.02 -0.04 0.93 0.23 1a0pA1 LEU 82 HD23 -0.56 -0.00 -0.07 -0.04 0.89 0.22 1a0pA1 PHE 83 H -0.08 0.35 -0.41 -0.55 8.34 7.65 1a0pA1 PHE 83 HA -0.02 0.03 0.59 -0.75 4.62 4.46 1a0pA1 PHE 83 HB2 -0.09 0.36 0.26 -0.04 3.15 3.65 1a0pA1 PHE 83 HB3 -0.05 -0.24 0.07 -0.04 3.06 2.81 1a0pA1 PHE 83 HD2 -0.05 0.17 0.07 -0.04 7.28 7.43 1a0pA1 PHE 83 HE2 -0.01 0.08 -0.02 -0.04 7.38 7.39 1a0pA1 PHE 83 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1a0pA1 GLN 84 H 0.07 0.78 -0.05 -0.55 8.47 8.73 1a0pA1 GLN 84 HA 0.12 -0.01 0.43 -0.75 4.36 4.15 1a0pA1 GLN 84 HB2 0.08 0.10 0.17 -0.04 2.15 2.46 1a0pA1 GLN 84 HB3 0.07 -0.06 0.09 -0.04 2.02 2.08 1a0pA1 GLN 84 HG2 0.04 -0.06 0.02 -0.04 2.40 2.36 1a0pA1 GLN 84 HG3 0.05 0.19 0.06 -0.04 2.39 2.66 1a0pA1 GLN 84 HE21 0.06 -0.03 -0.06 -0.04 6.97 6.89 1a0pA1 GLN 84 HE22 0.07 0.01 -0.01 -0.04 7.69 7.72 1a0pA1 TYR 85 H 0.13 0.66 -0.13 -0.55 8.29 8.40 1a0pA1 TYR 85 HA 0.02 -0.05 0.24 -0.75 4.56 4.01 1a0pA1 TYR 85 HB2 0.24 -0.04 0.10 -0.04 3.06 3.32 1a0pA1 TYR 85 HB3 -0.10 0.13 0.23 -0.04 2.98 3.20 1a0pA1 TYR 85 HD2 0.02 0.06 -0.04 -0.04 7.15 7.16 1a0pA1 TYR 85 HE2 0.03 0.00 -0.05 -0.04 6.85 6.80 1a0pA1 LEU 86 H 0.07 0.61 -0.07 -0.55 8.37 8.44 1a0pA1 LEU 86 HA -0.14 -0.01 0.27 -0.75 4.35 3.72 1a0pA1 LEU 86 HB2 0.14 0.14 0.11 -0.04 1.64 1.99 1a0pA1 LEU 86 HB3 0.34 -0.08 0.04 -0.04 1.64 1.90 1a0pA1 LEU 86 HG -0.03 0.01 -0.03 -0.04 1.64 1.55 1a0pA1 LEU 86 HD13 -0.41 -0.02 -0.01 -0.04 0.93 0.44 1a0pA1 LEU 86 HD23 0.00 0.08 0.01 -0.04 0.89 0.94 1a0pA1 TYR 87 H 0.18 0.34 -0.31 -0.55 8.29 7.95 1a0pA1 TYR 87 HA 0.01 0.28 0.63 -0.75 4.56 4.72 1a0pA1 TYR 87 HB2 0.05 0.04 -0.02 -0.04 3.06 3.09 1a0pA1 TYR 87 HB3 -0.00 0.13 0.23 -0.04 2.98 3.30 1a0pA1 TYR 87 HD2 -0.01 0.06 -0.19 -0.04 7.15 6.96 1a0pA1 TYR 87 HE2 0.01 0.14 -0.07 -0.04 6.85 6.89 1a0pA1 ARG 88 H -0.02 0.68 0.12 -0.55 8.46 8.68 1a0pA1 ARG 88 HA -0.29 0.03 0.33 -0.75 4.34 3.66 1a0pA1 ARG 88 HB2 -0.23 0.14 0.16 -0.04 1.90 1.92 1a0pA1 ARG 88 HB3 -0.47 -0.12 0.07 -0.04 1.80 1.24 1a0pA1 ARG 88 HG2 -0.98 -0.06 0.04 -0.04 1.67 0.64 1a0pA1 ARG 88 HG3 -0.16 0.16 0.07 -0.04 1.67 1.71 1a0pA1 ARG 88 HD2 -0.66 -0.07 -0.01 -0.04 3.22 2.44 1a0pA1 ARG 88 HD3 -0.14 -0.01 -0.07 -0.04 3.22 2.96 1a0pA1 GLU 89 H -0.22 0.28 -0.41 -0.55 8.60 7.70 1a0pA1 GLU 89 HA -0.10 0.03 0.16 -0.75 4.29 3.62 1a0pA1 GLU 89 HB2 -0.18 0.03 0.01 -0.04 2.09 1.91 1a0pA1 GLU 89 HB3 -0.07 -0.21 0.08 -0.04 1.99 1.75 1a0pA1 GLU 89 HG2 -0.80 0.14 0.02 -0.04 2.34 1.65 1a0pA1 GLU 89 HG3 -0.88 -0.04 -0.04 -0.04 2.34 1.34 1a0pA1 LYS 90 H -0.19 0.35 -0.68 -0.55 8.42 7.34 1a0pA1 LYS 90 HA -0.20 0.18 0.30 -0.75 4.32 3.85 1a0pA1 LYS 90 HB2 -0.27 0.07 0.14 -0.04 1.87 1.77 1a0pA1 LYS 90 HB3 -0.23 0.02 0.18 -0.04 1.79 1.72 1a0pA1 LYS 90 HG2 -0.43 0.12 -0.03 -0.04 1.46 1.08 1a0pA1 LYS 90 HG3 -1.11 -0.06 -0.12 -0.04 1.46 0.12 1a0pA1 LYS 90 HD2 -0.81 -0.03 0.00 -0.04 1.69 0.81 1a0pA1 LYS 90 HD3 -0.31 0.00 0.02 -0.04 1.68 1.35 1a0pA1 LYS 90 HE2 -0.17 -0.05 0.02 -0.04 2.99 2.76 1a0pA1 LYS 90 HE3 -0.22 -0.01 0.01 -0.04 2.99 2.73 1a0pA1 PHE 91 H 0.09 0.89 0.22 -0.55 8.34 8.98 1a0pA1 PHE 91 HA -0.02 0.05 0.38 -0.75 4.62 4.27 1a0pA1 PHE 91 HB2 -0.02 -0.11 0.07 -0.04 3.15 3.05 1a0pA1 PHE 91 HB3 -0.02 -0.01 0.17 -0.04 3.06 3.16 1a0pA1 PHE 91 HD2 0.03 0.02 -0.05 -0.04 7.28 7.24 1a0pA1 PHE 91 HE2 0.04 -0.04 -0.16 -0.04 7.38 7.18 1a0pA1 PHE 91 HZ 0.04 -0.15 -0.01 -0.04 7.32 7.17 1a0pA1 ARG 92 H 0.06 0.37 -0.02 -0.55 8.46 8.32 1a0pA1 ARG 92 HA -0.16 0.07 0.65 -0.75 4.34 4.14 1a0pA1 ARG 92 HB2 0.13 -0.12 -0.31 -0.04 1.90 1.56 1a0pA1 ARG 92 HB3 0.16 0.08 -0.06 -0.04 1.80 1.93 1a0pA1 ARG 92 HG2 -0.04 -0.02 0.08 -0.04 1.67 1.65 1a0pA1 ARG 92 HG3 0.01 0.01 -0.01 -0.04 1.67 1.63 1a0pA1 ARG 92 HD2 0.23 -0.00 -0.02 -0.04 3.22 3.39 1a0pA1 ARG 92 HD3 0.08 -0.10 -0.06 -0.04 3.22 3.10 1a0pA1 GLU 93 H -0.02 0.13 0.10 -0.55 8.60 8.26 1a0pA1 GLU 93 HA 0.02 0.15 0.27 -0.75 4.29 3.98 1a0pA1 GLU 93 HB2 0.02 0.01 0.10 -0.04 2.09 2.19 1a0pA1 GLU 93 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 1a0pA1 GLU 93 HG2 0.01 -0.05 -0.10 -0.04 2.34 2.17 1a0pA1 GLU 93 HG3 0.04 -0.03 -0.32 -0.04 2.34 1.99 1a0pA1 ASP 94 H 0.12 0.17 -0.28 -0.55 8.40 7.86 1a0pA1 ASP 94 HA 0.03 0.19 0.79 -0.75 4.63 4.90 1a0pA1 ASP 94 HB2 -0.06 -0.06 0.01 -0.04 2.71 2.56 1a0pA1 ASP 94 HB3 0.00 0.05 -0.12 -0.04 2.70 2.59 1a0pA1 ASP 95 H -0.28 0.17 0.01 -0.55 8.40 7.75 1a0pA1 ASP 95 HA 0.01 0.33 0.77 -0.75 4.63 5.00 1a0pA1 ASP 95 HB2 -0.30 0.12 -0.29 -0.04 2.71 2.20 1a0pA1 ASP 95 HB3 -0.30 -0.02 0.00 -0.04 2.70 2.35 1a0pA1 PRO 96 HA -0.22 0.01 0.12 -0.51 4.44 3.84 1a0pA1 PRO 96 HB2 -0.49 -0.01 -0.26 -0.04 2.28 1.48 1a0pA1 PRO 96 HB3 -0.24 0.05 0.03 -0.04 2.02 1.82 1a0pA1 PRO 96 HG2 -1.14 -0.00 -0.02 -0.04 2.03 0.82 1a0pA1 PRO 96 HG3 -0.26 0.23 -0.02 -0.04 2.03 1.94 1a0pA1 PRO 96 HD2 0.09 0.22 0.12 -0.04 3.68 4.06 1a0pA1 PRO 96 HD3 -0.03 0.16 -0.18 -0.04 3.65 3.55 1a0pA1 SER 97 H -0.20 0.13 -0.48 -0.55 8.46 7.37 1a0pA1 SER 97 HA -0.19 0.12 0.59 -0.75 4.49 4.26 1a0pA1 SER 97 HB2 -0.05 0.01 -0.02 -0.04 3.95 3.85 1a0pA1 SER 97 HB3 -0.20 0.05 -0.05 -0.04 3.93 3.69 1a0pA1 ALA 98 H -0.10 0.47 -0.20 -0.55 8.40 8.02 1a0pA1 ALA 98 HA -0.01 0.02 0.12 -0.75 4.34 3.72 1a0pA1 ALA 98 HB3 0.04 -0.00 0.09 -0.04 1.41 1.49 1a0pA1 HIS 99 H 0.09 0.06 -0.17 -0.55 8.41 7.85 1a0pA1 HIS 99 HA -0.04 0.14 0.63 -0.75 4.63 4.60 1a0pA1 HIS 99 HB2 -0.06 -0.01 0.04 -0.04 3.26 3.19 1a0pA1 HIS 99 HB3 -0.04 0.03 0.02 -0.04 3.20 3.16 1a0pA1 HIS 99 HD2 -0.04 0.01 -0.02 -0.04 6.97 6.88 1a0pA1 HIS 99 HE1 -0.05 0.01 -0.03 -0.04 7.75 7.64 1a0pA1 LEU 100 H 0.00 0.09 -0.27 -0.55 8.37 7.65 1a0pA1 LEU 100 HA -0.01 -0.00 -0.04 -0.75 4.35 3.55 1a0pA1 LEU 100 HB2 -0.04 0.06 0.02 -0.04 1.64 1.64 1a0pA1 LEU 100 HB3 -0.05 -0.00 0.00 -0.04 1.64 1.55 1a0pA1 LEU 100 HG -0.08 0.01 0.03 -0.04 1.64 1.55 1a0pA1 LEU 100 HD13 -0.10 -0.00 -0.05 -0.04 0.93 0.74 1a0pA1 LEU 100 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 1a0pA1 LYS 111 HA 0.04 -0.01 0.12 -0.75 4.32 3.72 1a0pA1 LYS 111 HB2 -0.08 0.03 0.06 -0.04 1.87 1.84 1a0pA1 LYS 111 HB3 -0.01 -0.01 0.09 -0.04 1.79 1.82 1a0pA1 LYS 111 HG2 0.12 0.00 0.03 -0.04 1.46 1.57 1a0pA1 LYS 111 HG3 -0.02 0.06 0.03 -0.04 1.46 1.49 1a0pA1 LYS 111 HD2 0.03 -0.01 0.06 -0.04 1.69 1.73 1a0pA1 LYS 111 HD3 0.06 -0.06 0.11 -0.04 1.68 1.74 1a0pA1 LYS 111 HE2 0.06 -0.02 0.02 -0.04 2.99 3.01 1a0pA1 LYS 111 HE3 0.12 0.01 0.00 -0.04 2.99 3.09 1a0pA1 ASP 112 H 0.00 0.23 0.08 -0.55 8.40 8.16 1a0pA1 ASP 112 HA 0.02 0.06 0.48 -0.75 4.63 4.43 1a0pA1 ASP 112 HB2 -0.00 0.01 0.14 -0.04 2.71 2.82 1a0pA1 ASP 112 HB3 0.00 -0.04 0.02 -0.04 2.70 2.64 1a0pA1 LEU 113 H 0.04 0.25 -0.42 -0.55 8.37 7.69 1a0pA1 LEU 113 HA 0.02 0.25 1.27 -0.75 4.35 5.14 1a0pA1 LEU 113 HB2 0.03 -0.02 -0.11 -0.04 1.64 1.49 1a0pA1 LEU 113 HB3 0.04 0.08 -0.47 -0.04 1.64 1.25 1a0pA1 LEU 113 HG 0.01 0.01 -0.15 -0.04 1.64 1.46 1a0pA1 LEU 113 HD13 -0.00 0.03 -0.22 -0.04 0.93 0.70 1a0pA1 LEU 113 HD23 -0.03 -0.01 -0.21 -0.04 0.89 0.59 1a0pA1 SER 114 H 0.03 0.11 0.09 -0.55 8.46 8.15 1a0pA1 SER 114 HA 0.05 0.20 0.14 -0.75 4.49 4.12 1a0pA1 SER 114 HB2 0.03 -0.35 -0.07 -0.04 3.95 3.53 1a0pA1 SER 114 HB3 0.04 -0.02 0.05 -0.04 3.93 3.96 1a0pA1 GLU 115 H 0.08 0.19 0.16 -0.55 8.60 8.49 1a0pA1 GLU 115 HA 0.24 0.16 0.25 -0.75 4.29 4.18 1a0pA1 GLU 115 HB2 0.12 -0.06 0.19 -0.04 2.09 2.30 1a0pA1 GLU 115 HB3 0.22 0.06 0.07 -0.04 1.99 2.30 1a0pA1 GLU 115 HG2 0.14 0.07 0.04 -0.04 2.34 2.55 1a0pA1 GLU 115 HG3 0.10 -0.02 0.10 -0.04 2.34 2.48 1a0pA1 ALA 116 H 0.07 0.08 -0.06 -0.55 8.40 7.95 1a0pA1 ALA 116 HA 0.04 0.09 0.33 -0.75 4.34 4.04 1a0pA1 ALA 116 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 1a0pA1 GLN 117 H 0.03 0.06 -0.30 -0.55 8.47 7.72 1a0pA1 GLN 117 HA -0.01 0.15 0.33 -0.75 4.36 4.08 1a0pA1 GLN 117 HB2 0.01 0.01 -0.03 -0.04 2.15 2.11 1a0pA1 GLN 117 HB3 -0.01 0.04 0.00 -0.04 2.02 2.02 1a0pA1 GLN 117 HG2 -0.00 0.20 -0.05 -0.04 2.40 2.51 1a0pA1 GLN 117 HG3 0.01 -0.16 0.02 -0.04 2.39 2.22 1a0pA1 GLN 117 HE21 -0.00 -0.01 0.08 -0.04 6.97 7.00 1a0pA1 GLN 117 HE22 -0.01 0.17 -0.10 -0.04 7.69 7.71 1a0pA1 VAL 118 H 0.02 0.42 -0.43 -0.55 8.24 7.70 1a0pA1 VAL 118 HA 0.08 0.02 0.45 -0.75 4.13 3.93 1a0pA1 VAL 118 HB -0.02 0.26 0.21 -0.04 2.12 2.53 1a0pA1 VAL 118 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.89 1a0pA1 VAL 118 HG23 0.14 0.06 -0.14 -0.04 0.95 0.97 1a0pA1 GLU 119 H -0.07 0.47 0.05 -0.55 8.60 8.51 1a0pA1 GLU 119 HA -0.23 0.03 0.32 -0.75 4.29 3.65 1a0pA1 GLU 119 HB2 -0.03 0.03 0.20 -0.04 2.09 2.24 1a0pA1 GLU 119 HB3 -0.07 -0.02 0.08 -0.04 1.99 1.94 1a0pA1 GLU 119 HG2 -0.23 -0.01 -0.04 -0.04 2.34 2.03 1a0pA1 GLU 119 HG3 -0.14 0.12 -0.01 -0.04 2.34 2.27 1a0pA1 ARG 120 H -0.04 0.60 -0.00 -0.55 8.46 8.46 1a0pA1 ARG 120 HA -0.06 -0.01 0.04 -0.75 4.34 3.56 1a0pA1 ARG 120 HB2 -0.03 0.05 0.09 -0.04 1.90 1.97 1a0pA1 ARG 120 HB3 -0.04 0.02 -0.08 -0.04 1.80 1.66 1a0pA1 ARG 120 HG2 -0.03 -0.03 0.00 -0.04 1.67 1.58 1a0pA1 ARG 120 HG3 -0.02 -0.03 0.04 -0.04 1.67 1.61 1a0pA1 ARG 120 HD2 -0.02 0.23 0.02 -0.04 3.22 3.41 1a0pA1 ARG 120 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.14 1a0pA1 LEU 121 H -0.04 0.36 -0.38 -0.55 8.37 7.76 1a0pA1 LEU 121 HA -0.03 0.12 0.51 -0.75 4.35 4.19 1a0pA1 LEU 121 HB2 -0.01 0.04 0.10 -0.04 1.64 1.72 1a0pA1 LEU 121 HB3 0.03 0.07 0.13 -0.04 1.64 1.82 1a0pA1 LEU 121 HG 0.02 -0.03 -0.14 -0.04 1.64 1.44 1a0pA1 LEU 121 HD13 -0.06 -0.02 -0.13 -0.04 0.93 0.68 1a0pA1 LEU 121 HD23 0.12 -0.00 -0.25 -0.04 0.89 0.72 1a0pA1 LEU 122 H -0.13 0.51 -0.10 -0.55 8.37 8.11 1a0pA1 LEU 122 HA -0.27 -0.03 0.36 -0.75 4.35 3.67 1a0pA1 LEU 122 HB2 -0.31 0.12 0.07 -0.04 1.64 1.48 1a0pA1 LEU 122 HB3 -0.40 -0.06 -0.03 -0.04 1.64 1.10 1a0pA1 LEU 122 HG -0.21 0.11 0.03 -0.04 1.64 1.53 1a0pA1 LEU 122 HD13 -0.83 -0.03 -0.10 -0.04 0.93 -0.07 1a0pA1 LEU 122 HD23 -0.44 -0.02 -0.13 -0.04 0.89 0.27 1a0pA1 GLN 123 H -0.16 0.44 -0.20 -0.55 8.47 8.00 1a0pA1 GLN 123 HA -0.18 0.05 0.68 -0.75 4.36 4.15 1a0pA1 GLN 123 HB2 -0.09 0.05 0.08 -0.04 2.15 2.15 1a0pA1 GLN 123 HB3 -0.07 -0.08 0.08 -0.04 2.02 1.91 1a0pA1 GLN 123 HG2 -0.10 -0.05 -0.01 -0.04 2.40 2.20 1a0pA1 GLN 123 HG3 -0.14 0.09 -0.01 -0.04 2.39 2.28 1a0pA1 GLN 123 HE21 -0.03 -0.05 -0.03 -0.04 6.97 6.81 1a0pA1 GLN 123 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.56 1a0pA1 ALA 124 H -0.12 0.36 -0.32 -0.55 8.40 7.77 1a0pA1 ALA 124 HA -0.04 -0.07 -0.12 -0.75 4.34 3.36 1a0pA1 ALA 124 HB3 0.07 -0.03 -0.02 -0.04 1.41 1.38 1a0pA1 PRO 125 HA -0.02 -0.09 0.49 -0.51 4.44 4.30 1a0pA1 PRO 125 HB2 -0.36 0.04 0.03 -0.04 2.28 1.94 1a0pA1 PRO 125 HB3 -0.52 -0.05 0.11 -0.04 2.02 1.52 1a0pA1 PRO 125 HG2 -0.71 -0.00 -0.08 -0.04 2.03 1.20 1a0pA1 PRO 125 HG3 -2.01 -0.05 -0.03 -0.04 2.03 -0.10 1a0pA1 PRO 125 HD2 -0.37 0.29 -0.25 -0.04 3.68 3.30 1a0pA1 PRO 125 HD3 -0.38 0.32 -0.09 -0.04 3.65 3.46 1a0pA1 LEU 126 H 0.07 0.05 0.10 -0.55 8.37 8.04 1a0pA1 LEU 126 HA 0.01 0.12 0.63 -0.75 4.35 4.36 1a0pA1 LEU 126 HB2 0.08 -0.01 0.23 -0.04 1.64 1.90 1a0pA1 LEU 126 HB3 0.04 -0.14 0.18 -0.04 1.64 1.69 1a0pA1 LEU 126 HG 0.03 -0.07 0.05 -0.04 1.64 1.61 1a0pA1 LEU 126 HD13 0.02 0.06 0.02 -0.04 0.93 1.00 1a0pA1 LEU 126 HD23 0.06 0.00 0.04 -0.04 0.89 0.95 1a0pA1 ILE 127 H 0.02 0.32 -0.05 -0.55 8.25 8.00 1a0pA1 ILE 127 HA 0.06 0.12 0.10 -0.75 4.18 3.71 1a0pA1 ILE 127 HB 0.24 -0.01 0.11 -0.04 1.89 2.19 1a0pA1 ILE 127 HG12 0.11 -0.03 0.03 -0.04 1.49 1.56 1a0pA1 ILE 127 HG13 0.16 -0.01 -0.09 -0.04 1.21 1.23 1a0pA1 ILE 127 HG23 -0.04 0.06 -0.09 -0.04 0.93 0.81 1a0pA1 ILE 127 HD13 0.37 0.01 -0.01 -0.04 0.88 1.21 1a0pA1 ASP 128 H 0.05 0.03 -0.61 -0.55 8.40 7.32 1a0pA1 ASP 128 HA 0.09 0.19 0.43 -0.75 4.63 4.58 1a0pA1 ASP 128 HB2 0.01 0.01 0.02 -0.04 2.71 2.71 1a0pA1 ASP 128 HB3 0.04 -0.01 -0.10 -0.04 2.70 2.60 1a0pA1 GLN 129 H 0.05 0.36 -0.01 -0.55 8.47 8.32 1a0pA1 GLN 129 HA -0.01 0.26 0.77 -0.75 4.36 4.63 1a0pA1 GLN 129 HB2 0.05 -0.05 0.20 -0.04 2.15 2.30 1a0pA1 GLN 129 HB3 0.03 -0.05 0.14 -0.04 2.02 2.10 1a0pA1 GLN 129 HG2 0.00 0.06 0.07 -0.04 2.40 2.49 1a0pA1 GLN 129 HG3 0.02 -0.05 -0.04 -0.04 2.39 2.28 1a0pA1 GLN 129 HE21 0.02 0.01 0.04 -0.04 6.97 7.00 1a0pA1 GLN 129 HE22 0.01 -0.01 0.05 -0.04 7.69 7.71 1a0pA1 PRO 130 HA 0.19 0.20 0.55 -0.51 4.44 4.87 1a0pA1 PRO 130 HB2 0.15 -0.06 0.09 -0.04 2.28 2.42 1a0pA1 PRO 130 HB3 0.27 0.17 0.12 -0.04 2.02 2.54 1a0pA1 PRO 130 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 1a0pA1 PRO 130 HG3 -0.06 0.23 0.08 -0.04 2.03 2.24 1a0pA1 PRO 130 HD2 0.01 0.04 0.19 -0.04 3.68 3.87 1a0pA1 PRO 130 HD3 -0.07 0.32 0.14 -0.04 3.65 3.99 1a0pA1 LEU 131 H 0.10 0.16 -0.15 -0.55 8.37 7.94 1a0pA1 LEU 131 HA 0.14 0.11 0.23 -0.75 4.35 4.07 1a0pA1 LEU 131 HB2 0.07 0.01 0.12 -0.04 1.64 1.79 1a0pA1 LEU 131 HB3 0.07 0.04 0.07 -0.04 1.64 1.78 1a0pA1 LEU 131 HG 0.09 0.01 0.06 -0.04 1.64 1.76 1a0pA1 LEU 131 HD13 0.04 0.01 0.04 -0.04 0.93 0.98 1a0pA1 LEU 131 HD23 0.04 -0.01 -0.00 -0.04 0.89 0.88 1a0pA1 GLU 132 H 0.09 0.27 -0.37 -0.55 8.60 8.04 1a0pA1 GLU 132 HA 0.13 0.02 -0.07 -0.75 4.29 3.61 1a0pA1 GLU 132 HB2 0.07 0.30 0.09 -0.04 2.09 2.51 1a0pA1 GLU 132 HB3 0.06 -0.14 0.06 -0.04 1.99 1.93 1a0pA1 GLU 132 HG2 0.14 -0.02 -0.06 -0.04 2.34 2.36 1a0pA1 GLU 132 HG3 0.07 -0.03 0.04 -0.04 2.34 2.38 1a0pA1 LEU 133 H 0.12 0.38 -0.33 -0.55 8.37 7.99 1a0pA1 LEU 133 HA 0.03 0.07 0.54 -0.75 4.35 4.23 1a0pA1 LEU 133 HB2 0.16 0.05 -0.02 -0.04 1.64 1.78 1a0pA1 LEU 133 HB3 0.19 0.14 0.06 -0.04 1.64 2.00 1a0pA1 LEU 133 HG 0.36 -0.07 -0.15 -0.04 1.64 1.74 1a0pA1 LEU 133 HD13 0.34 -0.01 -0.09 -0.04 0.93 1.13 1a0pA1 LEU 133 HD23 0.30 0.01 -0.26 -0.04 0.89 0.89 1a0pA1 ARG 134 H 0.17 0.47 -0.18 -0.55 8.46 8.37 1a0pA1 ARG 134 HA -0.41 0.02 0.24 -0.75 4.34 3.44 1a0pA1 ARG 134 HB2 0.33 0.02 0.04 -0.04 1.90 2.25 1a0pA1 ARG 134 HB3 0.13 0.23 0.23 -0.04 1.80 2.35 1a0pA1 ARG 134 HG2 -0.13 -0.10 -0.12 -0.04 1.67 1.27 1a0pA1 ARG 134 HG3 0.22 0.02 -0.01 -0.04 1.67 1.86 1a0pA1 ARG 134 HD2 0.17 0.05 -0.19 -0.04 3.22 3.21 1a0pA1 ARG 134 HD3 0.20 0.06 -0.04 -0.04 3.22 3.40 1a0pA1 ASP 135 H 0.05 0.53 -0.09 -0.55 8.40 8.35 1a0pA1 ASP 135 HA 0.21 -0.07 0.08 -0.75 4.63 4.10 1a0pA1 ASP 135 HB2 0.05 0.11 0.11 -0.04 2.71 2.93 1a0pA1 ASP 135 HB3 0.18 -0.03 0.04 -0.04 2.70 2.86 1a0pA1 LYS 136 H -0.13 0.50 -0.34 -0.55 8.42 7.89 1a0pA1 LYS 136 HA -0.35 0.01 0.11 -0.75 4.32 3.33 1a0pA1 LYS 136 HB2 -0.37 0.03 0.04 -0.04 1.87 1.53 1a0pA1 LYS 136 HB3 -0.20 0.07 0.06 -0.04 1.79 1.68 1a0pA1 LYS 136 HG2 -1.20 -0.05 -0.09 -0.04 1.46 0.09 1a0pA1 LYS 136 HG3 -0.87 -0.08 -0.39 -0.04 1.46 0.08 1a0pA1 LYS 136 HD2 -0.70 -0.10 0.06 -0.04 1.69 0.91 1a0pA1 LYS 136 HD3 -0.61 0.13 0.03 -0.04 1.68 1.19 1a0pA1 LYS 136 HE2 -1.33 -0.03 -0.02 -0.04 2.99 1.58 1a0pA1 LYS 136 HE3 -2.61 -0.12 -0.04 -0.04 2.99 0.18 1a0pA1 ALA 137 H -0.14 0.63 -0.26 -0.55 8.40 8.08 1a0pA1 ALA 137 HA 0.05 -0.01 0.54 -0.75 4.34 4.16 1a0pA1 ALA 137 HB3 0.01 0.01 0.03 -0.04 1.41 1.41 1a0pA1 MET 138 H -0.46 0.71 -0.05 -0.55 8.47 8.13 1a0pA1 MET 138 HA -0.55 -0.02 0.15 -0.75 4.52 3.35 1a0pA1 MET 138 HB2 -0.37 0.14 0.10 -0.04 2.15 1.99 1a0pA1 MET 138 HB3 -0.86 -0.10 0.03 -0.04 2.03 1.05 1a0pA1 MET 138 HG2 -2.51 -0.04 -0.07 -0.04 2.63 -0.03 1a0pA1 MET 138 HG3 -1.45 0.17 -0.05 -0.04 2.56 1.20 1a0pA1 MET 138 HE3 -1.18 -0.02 -0.14 -0.04 2.10 0.71 1a0pA1 LEU 139 H -0.10 0.58 -0.19 -0.55 8.37 8.11 1a0pA1 LEU 139 HA 0.11 -0.08 0.04 -0.75 4.35 3.66 1a0pA1 LEU 139 HB2 -0.16 0.20 0.11 -0.04 1.64 1.75 1a0pA1 LEU 139 HB3 -0.18 0.02 -0.10 -0.04 1.64 1.34 1a0pA1 LEU 139 HG 0.06 -0.02 -0.09 -0.04 1.64 1.55 1a0pA1 LEU 139 HD13 0.27 -0.04 -0.07 -0.04 0.93 1.05 1a0pA1 LEU 139 HD23 -0.21 0.05 -0.13 -0.04 0.89 0.56 1a0pA1 GLU 140 H -0.17 0.62 -0.17 -0.55 8.60 8.33 1a0pA1 GLU 140 HA -0.14 0.02 0.59 -0.75 4.29 4.00 1a0pA1 GLU 140 HB2 -0.02 0.20 0.15 -0.04 2.09 2.38 1a0pA1 GLU 140 HB3 0.11 -0.15 -0.05 -0.04 1.99 1.85 1a0pA1 GLU 140 HG2 -0.49 0.13 0.07 -0.04 2.34 2.01 1a0pA1 GLU 140 HG3 -0.94 -0.03 0.00 -0.04 2.34 1.34 1a0pA1 VAL 141 H -0.00 0.56 -0.17 -0.55 8.24 8.08 1a0pA1 VAL 141 HA 0.07 0.03 0.60 -0.75 4.13 4.08 1a0pA1 VAL 141 HB 0.01 0.15 0.10 -0.04 2.12 2.33 1a0pA1 VAL 141 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.82 1a0pA1 VAL 141 HG23 0.16 0.03 -0.10 -0.04 0.95 1.00 1a0pA1 LEU 142 H 0.02 0.72 0.01 -0.55 8.37 8.57 1a0pA1 LEU 142 HA 0.05 -0.02 0.17 -0.75 4.35 3.80 1a0pA1 LEU 142 HB2 0.33 0.13 0.11 -0.04 1.64 2.17 1a0pA1 LEU 142 HB3 0.34 -0.03 0.03 -0.04 1.64 1.94 1a0pA1 LEU 142 HG 0.06 0.26 -0.12 -0.04 1.64 1.80 1a0pA1 LEU 142 HD13 0.35 -0.03 -0.12 -0.04 0.93 1.08 1a0pA1 LEU 142 HD23 0.06 -0.04 -0.26 -0.04 0.89 0.62 1a0pA1 TYR 143 H -0.02 0.47 -0.33 -0.55 8.29 7.85 1a0pA1 TYR 143 HA -0.14 -0.05 -0.20 -0.75 4.56 3.41 1a0pA1 TYR 143 HB2 -1.52 -0.04 0.03 -0.04 3.06 1.48 1a0pA1 TYR 143 HB3 -0.43 0.07 0.12 -0.04 2.98 2.70 1a0pA1 TYR 143 HD2 -0.37 0.01 -0.12 -0.04 7.15 6.64 1a0pA1 TYR 143 HE2 -0.03 -0.06 -0.06 -0.04 6.85 6.66 1a0pA1 ALA 144 H 0.09 0.30 -0.32 -0.55 8.40 7.92 1a0pA1 ALA 144 HA 0.02 0.06 0.86 -0.75 4.34 4.52 1a0pA1 ALA 144 HB3 0.13 -0.04 0.08 -0.04 1.41 1.54 1a0pA1 THR 145 H -0.03 0.63 0.13 -0.55 8.28 8.46 1a0pA1 THR 145 HA -0.01 0.21 0.88 -0.75 4.39 4.71 1a0pA1 THR 145 HB -0.04 -0.07 0.03 -0.04 4.32 4.20 1a0pA1 THR 145 HG23 0.03 0.07 0.01 -0.04 1.22 1.29 1a0pA1 GLY 146 H -0.36 0.50 0.10 -0.55 8.43 8.12 1a0pA1 GLY 146 HA2 -1.02 0.06 0.27 -0.51 4.01 2.81 1a0pA1 GLY 146 HA3 -1.63 0.08 0.64 -0.51 4.01 2.60 1a0pA1 LEU 147 H -0.15 0.01 -0.26 -0.55 8.37 7.43 1a0pA1 LEU 147 HA -0.02 0.04 0.28 -0.75 4.35 3.89 1a0pA1 LEU 147 HB2 0.00 -0.02 -0.29 -0.04 1.64 1.29 1a0pA1 LEU 147 HB3 0.02 -0.04 -0.15 -0.04 1.64 1.43 1a0pA1 LEU 147 HG -0.00 0.01 -0.13 -0.04 1.64 1.47 1a0pA1 LEU 147 HD13 0.04 -0.00 -0.20 -0.04 0.93 0.73 1a0pA1 LEU 147 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 1a0pA1 ARG 148 H 0.04 0.08 0.09 -0.55 8.46 8.11 1a0pA1 ARG 148 HA 0.06 0.23 0.45 -0.75 4.34 4.33 1a0pA1 ARG 148 HB2 0.05 -0.04 0.01 -0.04 1.90 1.88 1a0pA1 ARG 148 HB3 0.05 -0.11 0.04 -0.04 1.80 1.73 1a0pA1 ARG 148 HG2 0.07 0.09 -0.09 -0.04 1.67 1.70 1a0pA1 ARG 148 HG3 0.07 0.07 -0.05 -0.04 1.67 1.72 1a0pA1 ARG 148 HD2 0.08 0.04 -0.02 -0.04 3.22 3.28 1a0pA1 ARG 148 HD3 0.05 -0.06 -0.02 -0.04 3.22 3.15 1a0pA1 VAL 149 H 0.08 0.19 0.13 -0.55 8.24 8.10 1a0pA1 VAL 149 HA 0.06 0.14 0.22 -0.75 4.13 3.80 1a0pA1 VAL 149 HB 0.12 -0.05 0.09 -0.04 2.12 2.24 1a0pA1 VAL 149 HG13 0.22 0.03 -0.17 -0.04 0.97 1.00 1a0pA1 VAL 149 HG23 0.36 0.04 -0.00 -0.04 0.95 1.31 1a0pA1 SER 150 H 0.03 0.09 -0.10 -0.55 8.46 7.94 1a0pA1 SER 150 HA 0.01 0.00 0.40 -0.75 4.49 4.15 1a0pA1 SER 150 HB2 0.01 -0.10 -0.02 -0.04 3.95 3.80 1a0pA1 SER 150 HB3 0.01 0.12 -0.19 -0.04 3.93 3.83 1a0pA1 GLU 151 H 0.04 0.16 -0.45 -0.55 8.60 7.81 1a0pA1 GLU 151 HA 0.06 0.15 0.61 -0.75 4.29 4.35 1a0pA1 GLU 151 HB2 0.05 0.03 -0.07 -0.04 2.09 2.05 1a0pA1 GLU 151 HB3 0.06 0.03 -0.04 -0.04 1.99 2.00 1a0pA1 GLU 151 HG2 0.10 0.14 -0.05 -0.04 2.34 2.49 1a0pA1 GLU 151 HG3 0.07 -0.12 -0.08 -0.04 2.34 2.17 1a0pA1 LEU 152 H 0.02 0.48 -0.16 -0.55 8.37 8.16 1a0pA1 LEU 152 HA 0.09 0.09 0.54 -0.75 4.35 4.32 1a0pA1 LEU 152 HB2 -0.03 0.03 0.01 -0.04 1.64 1.60 1a0pA1 LEU 152 HB3 -0.14 0.03 0.09 -0.04 1.64 1.57 1a0pA1 LEU 152 HG -0.16 -0.01 -0.02 -0.04 1.64 1.41 1a0pA1 LEU 152 HD13 0.03 0.01 -0.07 -0.04 0.93 0.85 1a0pA1 LEU 152 HD23 -0.41 -0.03 -0.05 -0.04 0.89 0.36 1a0pA1 VAL 153 H 0.02 0.28 -0.24 -0.55 8.24 7.75 1a0pA1 VAL 153 HA 0.07 0.07 0.08 -0.75 4.13 3.60 1a0pA1 VAL 153 HB 0.01 0.15 0.01 -0.04 2.12 2.24 1a0pA1 VAL 153 HG13 0.03 0.03 -0.11 -0.04 0.97 0.87 1a0pA1 VAL 153 HG23 -0.04 -0.05 -0.27 -0.04 0.95 0.55 1a0pA1 GLY 154 H 0.05 0.12 -0.39 -0.55 8.43 7.67 1a0pA1 GLY 154 HA2 0.03 0.16 0.89 -0.51 4.01 4.58 1a0pA1 GLY 154 HA3 0.03 -0.01 0.29 -0.51 4.01 3.81 1a0pA1 LEU 155 H 0.05 0.12 -0.26 -0.55 8.37 7.74 1a0pA1 LEU 155 HA 0.01 -0.01 0.51 -0.75 4.35 4.10 1a0pA1 LEU 155 HB2 0.08 0.30 0.18 -0.04 1.64 2.16 1a0pA1 LEU 155 HB3 -0.05 -0.07 0.07 -0.04 1.64 1.55 1a0pA1 LEU 155 HG 0.01 -0.04 0.03 -0.04 1.64 1.60 1a0pA1 LEU 155 HD13 0.04 0.02 0.07 -0.04 0.93 1.02 1a0pA1 LEU 155 HD23 0.14 -0.02 0.05 -0.04 0.89 1.02 1a0pA1 THR 156 H -0.01 0.09 0.22 -0.55 8.28 8.03 1a0pA1 THR 156 HA -0.04 0.14 0.89 -0.75 4.39 4.63 1a0pA1 THR 156 HB -0.01 -0.06 0.08 -0.04 4.32 4.28 1a0pA1 THR 156 HG23 0.00 0.05 -0.08 -0.04 1.22 1.15 1a0pA1 MET 157 H -0.04 0.94 0.31 -0.55 8.47 9.14 1a0pA1 MET 157 HA -0.06 0.07 0.39 -0.75 4.52 4.17 1a0pA1 MET 157 HB2 -0.03 -0.07 0.21 -0.04 2.15 2.21 1a0pA1 MET 157 HB3 -0.04 -0.02 0.12 -0.04 2.03 2.05 1a0pA1 MET 157 HG2 -0.05 0.19 -0.22 -0.04 2.63 2.51 1a0pA1 MET 157 HG3 -0.05 0.01 0.00 -0.04 2.56 2.49 1a0pA1 MET 157 HE3 -0.06 -0.01 0.03 -0.04 2.10 2.01 1a0pA1 SER 158 H -0.02 0.04 -0.16 -0.55 8.46 7.77 1a0pA1 SER 158 HA -0.01 0.14 0.36 -0.75 4.49 4.22 1a0pA1 SER 158 HB2 -0.01 -0.02 -0.08 -0.04 3.95 3.81 1a0pA1 SER 158 HB3 -0.00 0.03 0.08 -0.04 3.93 3.99 1a0pA1 ASP 159 H -0.02 0.62 -0.35 -0.55 8.40 8.10 1a0pA1 ASP 159 HA 0.00 0.14 0.65 -0.75 4.63 4.66 1a0pA1 ASP 159 HB2 -0.01 0.05 0.23 -0.04 2.71 2.94 1a0pA1 ASP 159 HB3 0.01 0.17 0.37 -0.04 2.70 3.21 1a0pA1 ILE 160 H -0.01 0.34 -0.32 -0.55 8.25 7.70 1a0pA1 ILE 160 HA 0.01 0.21 1.12 -0.75 4.18 4.77 1a0pA1 ILE 160 HB -0.03 -0.01 -0.16 -0.04 1.89 1.65 1a0pA1 ILE 160 HG12 0.02 -0.04 -0.09 -0.04 1.49 1.34 1a0pA1 ILE 160 HG13 0.02 -0.04 0.04 -0.04 1.21 1.19 1a0pA1 ILE 160 HG23 -0.02 0.06 0.00 -0.04 0.93 0.93 1a0pA1 ILE 160 HD13 0.02 0.00 -0.12 -0.04 0.88 0.74 1a0pA1 SER 161 H 0.02 0.57 0.27 -0.55 8.46 8.77 1a0pA1 SER 161 HA 0.01 0.12 0.69 -0.75 4.49 4.55 1a0pA1 SER 161 HB2 0.01 0.17 -0.02 -0.04 3.95 4.07 1a0pA1 SER 161 HB3 0.02 0.09 0.05 -0.04 3.93 4.05 1a0pA1 LEU 162 H 0.01 0.26 0.04 -0.55 8.37 8.14 1a0pA1 LEU 162 HA 0.03 0.04 0.30 -0.75 4.35 3.97 1a0pA1 LEU 162 HB2 0.01 0.00 0.08 -0.04 1.64 1.69 1a0pA1 LEU 162 HB3 0.02 0.06 -0.03 -0.04 1.64 1.64 1a0pA1 LEU 162 HG 0.03 0.08 -0.01 -0.04 1.64 1.70 1a0pA1 LEU 162 HD13 0.05 -0.02 -0.08 -0.04 0.93 0.83 1a0pA1 LEU 162 HD23 0.02 0.02 -0.07 -0.04 0.89 0.81 1a0pA1 ARG 163 H 0.01 0.04 -0.14 -0.55 8.46 7.82 1a0pA1 ARG 163 HA 0.01 0.16 0.49 -0.75 4.34 4.24 1a0pA1 ARG 163 HB2 0.01 0.06 0.12 -0.04 1.90 2.05 1a0pA1 ARG 163 HB3 0.01 -0.02 0.08 -0.04 1.80 1.83 1a0pA1 ARG 163 HG2 0.00 -0.03 0.05 -0.04 1.67 1.66 1a0pA1 ARG 163 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 1a0pA1 ARG 163 HD2 0.00 -0.00 0.01 -0.04 3.22 3.19 1a0pA1 ARG 163 HD3 0.00 -0.00 -0.00 -0.04 3.22 3.18 1a0pA1 GLN 164 H 0.02 -0.03 -0.28 -0.55 8.47 7.63 1a0pA1 GLN 164 HA 0.03 0.16 0.22 -0.75 4.36 4.01 1a0pA1 GLN 164 HB2 0.03 -0.02 0.02 -0.04 2.15 2.13 1a0pA1 GLN 164 HB3 0.04 0.03 -0.04 -0.04 2.02 2.01 1a0pA1 GLN 164 HG2 0.03 0.07 -0.06 -0.04 2.40 2.40 1a0pA1 GLN 164 HG3 0.02 -0.10 -0.07 -0.04 2.39 2.20 1a0pA1 GLN 164 HE21 0.03 -0.01 -0.09 -0.04 6.97 6.86 1a0pA1 GLN 164 HE22 0.04 0.03 -0.10 -0.04 7.69 7.63 1a0pA1 GLY 165 H 0.03 0.47 0.06 -0.55 8.43 8.44 1a0pA1 GLY 165 HA2 0.04 -0.04 0.33 -0.51 4.01 3.83 1a0pA1 GLY 165 HA3 0.04 0.10 0.55 -0.51 4.01 4.19 1a0pA1 VAL 166 H 0.03 0.41 0.18 -0.55 8.24 8.31 1a0pA1 VAL 166 HA 0.03 0.18 1.08 -0.75 4.13 4.68 1a0pA1 VAL 166 HB 0.03 0.06 -0.14 -0.04 2.12 2.03 1a0pA1 VAL 166 HG13 0.03 0.01 -0.43 -0.04 0.97 0.54 1a0pA1 VAL 166 HG23 0.03 -0.02 -0.37 -0.04 0.95 0.55 1a0pA1 VAL 167 H 0.03 0.65 0.30 -0.55 8.24 8.68 1a0pA1 VAL 167 HA 0.02 0.32 0.98 -0.75 4.13 4.71 1a0pA1 VAL 167 HB 0.04 -0.07 -0.15 -0.04 2.12 1.91 1a0pA1 VAL 167 HG13 0.04 0.02 -0.06 -0.04 0.97 0.93 1a0pA1 VAL 167 HG23 0.03 0.01 -0.07 -0.04 0.95 0.89 1a0pA1 ARG 168 H 0.02 0.49 0.36 -0.55 8.46 8.77 1a0pA1 ARG 168 HA 0.02 0.23 0.79 -0.75 4.34 4.63 1a0pA1 ARG 168 HB2 0.02 0.00 -0.07 -0.04 1.90 1.81 1a0pA1 ARG 168 HB3 0.01 -0.06 0.20 -0.04 1.80 1.91 1a0pA1 ARG 168 HG2 0.02 0.08 -0.19 -0.04 1.67 1.53 1a0pA1 ARG 168 HG3 0.01 -0.02 -0.13 -0.04 1.67 1.49 1a0pA1 ARG 168 HD2 0.02 -0.06 -0.14 -0.04 3.22 3.00 1a0pA1 ARG 168 HD3 0.01 -0.04 -0.15 -0.04 3.22 3.00 1a0pA1 VAL 169 H 0.02 0.88 0.38 -0.55 8.24 8.97 1a0pA1 VAL 169 HA 0.04 0.15 0.84 -0.75 4.13 4.40 1a0pA1 VAL 169 HB 0.03 -0.04 -0.10 -0.04 2.12 1.97 1a0pA1 VAL 169 HG13 0.06 0.06 -0.22 -0.04 0.97 0.83 1a0pA1 VAL 169 HG23 0.03 0.02 -0.22 -0.04 0.95 0.75 1a0pA1 ILE 170 H 0.06 0.12 0.18 -0.55 8.25 8.05 1a0pA1 ILE 170 HA 0.02 0.20 0.37 -0.75 4.18 4.02 1a0pA1 ILE 170 HB 0.07 -0.03 0.13 -0.04 1.89 2.02 1a0pA1 ILE 170 HG12 0.05 -0.01 -0.03 -0.04 1.49 1.46 1a0pA1 ILE 170 HG13 0.02 0.06 -0.08 -0.04 1.21 1.17 1a0pA1 ILE 170 HG23 0.15 0.01 -0.10 -0.04 0.93 0.95 1a0pA1 ILE 170 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.76 1a0pA1 GLY 171 H -0.05 0.42 0.21 -0.55 8.43 8.46 1a0pA1 GLY 171 HA2 -0.02 0.14 0.60 -0.51 4.01 4.21 1a0pA1 GLY 171 HA3 -0.16 0.01 0.29 -0.51 4.01 3.64 1a0pA1 LYS 172 H -0.73 0.15 0.07 -0.55 8.42 7.36 1a0pA1 LYS 172 HA -1.88 0.07 0.64 -0.75 4.32 2.40 1a0pA1 LYS 172 HB2 -2.10 0.05 0.11 -0.04 1.87 -0.12 1a0pA1 LYS 172 HB3 -0.72 -0.01 0.17 -0.04 1.79 1.18 1a0pA1 LYS 172 HG2 -0.70 0.00 -0.09 -0.04 1.46 0.64 1a0pA1 LYS 172 HG3 -1.26 0.00 0.00 -0.04 1.46 0.16 1a0pA1 LYS 172 HD2 -0.23 -0.02 -0.07 -0.04 1.69 1.32 1a0pA1 LYS 172 HD3 -0.24 0.02 -0.11 -0.04 1.68 1.31 1a0pA1 LYS 172 HE2 -0.37 -0.02 0.04 -0.04 2.99 2.61 1a0pA1 LYS 172 HE3 -0.22 -0.00 -0.05 -0.04 2.99 2.67 1a0pA1 GLY 173 H -0.43 0.38 0.19 -0.55 8.43 8.03 1a0pA1 GLY 173 HA2 -0.16 0.02 0.25 -0.51 4.01 3.61 1a0pA1 GLY 173 HA3 -0.17 0.09 0.58 -0.51 4.01 4.00 1a0pA1 ASN 174 H -0.08 0.21 -0.25 -0.55 8.53 7.86 1a0pA1 ASN 174 HA -0.04 0.16 0.04 -0.75 4.76 4.16 1a0pA1 ASN 174 HB2 -0.02 -0.05 0.09 -0.04 2.88 2.85 1a0pA1 ASN 174 HB3 -0.01 -0.01 0.12 -0.04 2.79 2.84 1a0pA1 ASN 174 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 1a0pA1 ASN 174 HD22 0.01 -0.04 0.02 -0.04 7.74 7.69 1a0pA1 LYS 175 H -0.14 0.17 -0.49 -0.55 8.42 7.40 1a0pA1 LYS 175 HA -0.06 0.13 0.62 -0.75 4.32 4.25 1a0pA1 LYS 175 HB2 -0.17 -0.09 -0.13 -0.04 1.87 1.45 1a0pA1 LYS 175 HB3 -0.08 0.07 -0.01 -0.04 1.79 1.72 1a0pA1 LYS 175 HG2 -0.11 -0.14 -0.05 -0.04 1.46 1.12 1a0pA1 LYS 175 HG3 -0.14 0.11 0.02 -0.04 1.46 1.42 1a0pA1 LYS 175 HD2 -0.06 0.01 -0.00 -0.04 1.69 1.59 1a0pA1 LYS 175 HD3 -0.05 0.05 0.05 -0.04 1.68 1.68 1a0pA1 LYS 175 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 1a0pA1 LYS 175 HE3 -0.07 -0.01 0.00 -0.04 2.99 2.87 1a0pA1 GLU 176 H -0.02 0.23 0.04 -0.55 8.60 8.30 1a0pA1 GLU 176 HA -0.00 0.27 0.40 -0.75 4.29 4.20 1a0pA1 GLU 176 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.10 1a0pA1 GLU 176 HB3 0.01 0.02 -0.03 -0.04 1.99 1.95 1a0pA1 GLU 176 HG2 0.01 -0.00 -0.14 -0.04 2.34 2.17 1a0pA1 GLU 176 HG3 -0.01 0.02 -0.27 -0.04 2.34 2.04 1a0pA1 ARG 177 H 0.01 0.48 0.13 -0.55 8.46 8.53 1a0pA1 ARG 177 HA 0.01 0.14 0.02 -0.75 4.34 3.75 1a0pA1 ARG 177 HB2 0.01 -0.00 0.13 -0.04 1.90 1.99 1a0pA1 ARG 177 HB3 -0.00 0.01 -0.02 -0.04 1.80 1.75 1a0pA1 ARG 177 HG2 0.01 -0.07 -0.28 -0.04 1.67 1.29 1a0pA1 ARG 177 HG3 0.02 0.09 -0.33 -0.04 1.67 1.40 1a0pA1 ARG 177 HD2 0.00 -0.01 -0.12 -0.04 3.22 3.05 1a0pA1 ARG 177 HD3 0.00 0.01 -0.20 -0.04 3.22 3.00 1a0pA1 LEU 178 H 0.02 0.25 0.09 -0.55 8.37 8.19 1a0pA1 LEU 178 HA 0.02 0.29 0.64 -0.75 4.35 4.55 1a0pA1 LEU 178 HB2 0.03 -0.01 0.07 -0.04 1.64 1.68 1a0pA1 LEU 178 HB3 0.03 0.05 -0.13 -0.04 1.64 1.54 1a0pA1 LEU 178 HG 0.03 -0.05 -0.18 -0.04 1.64 1.40 1a0pA1 LEU 178 HD13 0.05 0.01 -0.13 -0.04 0.93 0.82 1a0pA1 LEU 178 HD23 0.02 0.00 -0.31 -0.04 0.89 0.57 1a0pA1 VAL 179 H 0.02 0.64 0.28 -0.55 8.24 8.64 1a0pA1 VAL 179 HA 0.02 0.25 0.87 -0.75 4.13 4.52 1a0pA1 VAL 179 HB 0.02 0.07 0.18 -0.04 2.12 2.35 1a0pA1 VAL 179 HG13 0.02 -0.02 -0.22 -0.04 0.97 0.72 1a0pA1 VAL 179 HG23 0.01 0.02 0.05 -0.04 0.95 1.00 1a0pA1 PRO 180 HA 0.03 0.26 0.83 -0.51 4.44 5.04 1a0pA1 PRO 180 HB2 0.03 -0.03 -0.04 -0.04 2.28 2.20 1a0pA1 PRO 180 HB3 0.01 0.09 0.07 -0.04 2.02 2.15 1a0pA1 PRO 180 HG2 0.01 0.05 0.19 -0.04 2.03 2.25 1a0pA1 PRO 180 HG3 -0.02 0.01 0.12 -0.04 2.03 2.10 1a0pA1 PRO 180 HD2 0.03 0.10 0.32 -0.04 3.68 4.08 1a0pA1 PRO 180 HD3 0.01 0.24 0.18 -0.04 3.65 4.03 1a0pA1 LEU 181 H 0.05 0.51 0.09 -0.55 8.37 8.47 1a0pA1 LEU 181 HA 0.06 0.24 0.84 -0.75 4.35 4.73 1a0pA1 LEU 181 HB2 0.07 0.01 -0.05 -0.04 1.64 1.63 1a0pA1 LEU 181 HB3 0.09 -0.07 -0.05 -0.04 1.64 1.57 1a0pA1 LEU 181 HG 0.05 0.04 -0.32 -0.04 1.64 1.37 1a0pA1 LEU 181 HD13 0.06 -0.02 -0.32 -0.04 0.93 0.61 1a0pA1 LEU 181 HD23 0.08 0.01 -0.15 -0.04 0.89 0.78 1a0pA1 GLY 182 H 0.06 0.15 0.04 -0.55 8.43 8.13 1a0pA1 GLY 182 HA2 0.06 0.07 0.36 -0.51 4.01 3.99 1a0pA1 GLY 182 HA3 0.08 0.17 0.68 -0.51 4.01 4.43 1a0pA1 GLU 183 H 0.06 0.16 0.16 -0.55 8.60 8.43 1a0pA1 GLU 183 HA 0.06 0.12 0.30 -0.75 4.29 4.02 1a0pA1 GLU 183 HB2 0.05 -0.04 0.20 -0.04 2.09 2.25 1a0pA1 GLU 183 HB3 0.03 0.06 -0.03 -0.04 1.99 2.00 1a0pA1 GLU 183 HG2 0.02 0.04 0.03 -0.04 2.34 2.39 1a0pA1 GLU 183 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 1a0pA1 GLU 184 H 0.11 0.10 -0.07 -0.55 8.60 8.20 1a0pA1 GLU 184 HA 0.08 0.09 0.40 -0.75 4.29 4.11 1a0pA1 GLU 184 HB2 0.16 -0.03 0.12 -0.04 2.09 2.30 1a0pA1 GLU 184 HB3 0.26 0.11 -0.00 -0.04 1.99 2.31 1a0pA1 GLU 184 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1a0pA1 GLU 184 HG3 0.08 -0.02 0.03 -0.04 2.34 2.39 1a0pA1 ALA 185 H 0.17 0.20 -0.36 -0.55 8.40 7.86 1a0pA1 ALA 185 HA 0.31 0.08 0.03 -0.75 4.34 4.00 1a0pA1 ALA 185 HB3 0.15 0.07 -0.12 -0.04 1.41 1.47 1a0pA1 VAL 186 H 0.12 0.43 -0.30 -0.55 8.24 7.94 1a0pA1 VAL 186 HA 0.09 -0.01 0.33 -0.75 4.13 3.78 1a0pA1 VAL 186 HB 0.08 0.10 0.12 -0.04 2.12 2.38 1a0pA1 VAL 186 HG13 0.04 -0.01 -0.16 -0.04 0.97 0.80 1a0pA1 VAL 186 HG23 0.06 0.01 0.01 -0.04 0.95 0.99 1a0pA1 TYR 187 H 0.14 0.61 -0.13 -0.55 8.29 8.36 1a0pA1 TYR 187 HA -0.12 -0.02 0.42 -0.75 4.56 4.08 1a0pA1 TYR 187 HB2 -0.16 0.00 0.12 -0.04 3.06 2.98 1a0pA1 TYR 187 HB3 -0.24 0.14 0.20 -0.04 2.98 3.05 1a0pA1 TYR 187 HD2 -1.02 0.03 -0.07 -0.04 7.15 6.05 1a0pA1 TYR 187 HE2 -1.14 0.01 -0.04 -0.04 6.85 5.63 1a0pA1 TRP 188 H 0.19 0.69 -0.05 -0.55 7.97 8.25 1a0pA1 TRP 188 HA -0.00 -0.01 0.30 -0.75 4.62 4.15 1a0pA1 TRP 188 HB2 0.08 0.06 0.05 -0.04 3.23 3.37 1a0pA1 TRP 188 HB3 0.05 -0.02 -0.10 -0.04 3.23 3.13 1a0pA1 TRP 188 HD1 0.09 0.03 -0.09 -0.04 7.22 7.21 1a0pA1 TRP 188 HE1 -0.00 -0.05 -0.02 -0.04 10.20 10.09 1a0pA1 TRP 188 HE3 0.06 -0.04 0.00 -0.04 7.59 7.57 1a0pA1 TRP 188 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.37 1a0pA1 TRP 188 HZ3 0.06 -0.01 -0.02 -0.04 7.13 7.13 1a0pA1 TRP 188 HH2 0.07 -0.01 -0.02 -0.04 7.19 7.19 1a0pA1 LEU 189 H 0.21 0.68 -0.24 -0.55 8.37 8.47 1a0pA1 LEU 189 HA 0.33 -0.00 0.54 -0.75 4.35 4.46 1a0pA1 LEU 189 HB2 0.17 0.40 0.18 -0.04 1.64 2.35 1a0pA1 LEU 189 HB3 0.12 -0.04 0.06 -0.04 1.64 1.74 1a0pA1 LEU 189 HG 0.14 -0.06 -0.06 -0.04 1.64 1.63 1a0pA1 LEU 189 HD13 0.32 -0.01 -0.07 -0.04 0.93 1.14 1a0pA1 LEU 189 HD23 0.15 -0.01 -0.16 -0.04 0.89 0.83 1a0pA1 GLU 190 H -0.01 0.72 -0.06 -0.55 8.60 8.70 1a0pA1 GLU 190 HA -0.02 -0.04 0.36 -0.75 4.29 3.83 1a0pA1 GLU 190 HB2 -0.17 0.23 0.29 -0.04 2.09 2.39 1a0pA1 GLU 190 HB3 -0.19 -0.03 0.08 -0.04 1.99 1.80 1a0pA1 GLU 190 HG2 -0.05 -0.05 0.01 -0.04 2.34 2.21 1a0pA1 GLU 190 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.25 1a0pA1 THR 191 H -0.32 0.63 0.02 -0.55 8.28 8.06 1a0pA1 THR 191 HA -0.17 -0.04 0.31 -0.75 4.39 3.74 1a0pA1 THR 191 HB -0.10 0.17 0.21 -0.04 4.32 4.56 1a0pA1 THR 191 HG23 -0.04 -0.01 -0.04 -0.04 1.22 1.09 1a0pA1 TYR 192 H 0.23 0.67 -0.31 -0.55 8.29 8.33 1a0pA1 TYR 192 HA 0.16 -0.04 0.16 -0.75 4.56 4.09 1a0pA1 TYR 192 HB2 0.21 0.01 -0.05 -0.04 3.06 3.19 1a0pA1 TYR 192 HB3 0.19 0.16 0.17 -0.04 2.98 3.46 1a0pA1 TYR 192 HD2 0.16 0.01 -0.09 -0.04 7.15 7.20 1a0pA1 TYR 192 HE2 0.03 0.04 -0.05 -0.04 6.85 6.83 1a0pA1 LEU 193 H 0.03 0.50 -0.11 -0.55 8.37 8.25 1a0pA1 LEU 193 HA -0.39 0.01 0.73 -0.75 4.35 3.95 1a0pA1 LEU 193 HB2 -0.04 0.03 0.16 -0.04 1.64 1.75 1a0pA1 LEU 193 HB3 -0.10 -0.07 0.09 -0.04 1.64 1.52 1a0pA1 LEU 193 HG -0.01 0.05 -0.01 -0.04 1.64 1.63 1a0pA1 LEU 193 HD13 0.02 -0.03 -0.12 -0.04 0.93 0.76 1a0pA1 LEU 193 HD23 -0.14 -0.02 0.05 -0.04 0.89 0.74 1a0pA1 GLU 194 H -0.01 0.54 -0.03 -0.55 8.60 8.56 1a0pA1 GLU 194 HA 0.02 0.04 0.68 -0.75 4.29 4.27 1a0pA1 GLU 194 HB2 0.04 0.13 0.16 -0.04 2.09 2.37 1a0pA1 GLU 194 HB3 0.25 -0.02 -0.01 -0.04 1.99 2.17 1a0pA1 GLU 194 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.28 1a0pA1 GLU 194 HG3 0.04 -0.04 -0.01 -0.04 2.34 2.28 1a0pA1 HIS 195 H 0.23 0.91 0.13 -0.55 8.41 9.14 1a0pA1 HIS 195 HA 0.37 0.22 0.92 -0.75 4.63 5.38 1a0pA1 HIS 195 HB2 0.13 0.10 0.03 -0.04 3.26 3.48 1a0pA1 HIS 195 HB3 0.14 -0.02 0.15 -0.04 3.20 3.42 1a0pA1 HIS 195 HD2 0.04 0.01 0.02 -0.04 6.97 6.99 1a0pA1 HIS 195 HE1 0.06 -0.03 -0.04 -0.04 7.75 7.69 1a0pA1 GLY 196 H 0.11 0.29 -0.26 -0.55 8.43 8.03 1a0pA1 GLY 196 HA2 0.33 0.06 0.89 -0.51 4.01 4.77 1a0pA1 GLY 196 HA3 0.34 0.06 0.39 -0.51 4.01 4.28 1a0pA1 ARG 197 H -0.43 0.61 0.22 -0.55 8.46 8.30 1a0pA1 ARG 197 HA 0.04 0.01 0.06 -0.75 4.34 3.70 1a0pA1 ARG 197 HB2 -0.95 0.05 0.16 -0.04 1.90 1.11 1a0pA1 ARG 197 HB3 -0.33 0.10 0.22 -0.04 1.80 1.74 1a0pA1 ARG 197 HG2 -0.09 -0.07 -0.14 -0.04 1.67 1.32 1a0pA1 ARG 197 HG3 0.02 -0.02 0.03 -0.04 1.67 1.66 1a0pA1 ARG 197 HD2 -0.06 0.18 0.09 -0.04 3.22 3.39 1a0pA1 ARG 197 HD3 -0.15 -0.07 0.04 -0.04 3.22 3.00 1a0pA1 PRO 198 HA -0.19 0.02 0.38 -0.51 4.44 4.14 1a0pA1 PRO 198 HB2 -0.72 0.05 0.01 -0.04 2.28 1.57 1a0pA1 PRO 198 HB3 -0.40 -0.02 0.11 -0.04 2.02 1.67 1a0pA1 PRO 198 HG2 -0.19 0.22 0.13 -0.04 2.03 2.15 1a0pA1 PRO 198 HG3 -0.20 0.01 0.15 -0.04 2.03 1.95 1a0pA1 PRO 198 HD2 -0.07 -0.08 -0.37 -0.04 3.68 3.11 1a0pA1 PRO 198 HD3 -0.23 0.17 0.22 -0.04 3.65 3.77 1a0pA1 TRP 199 H 0.02 0.26 -0.34 -0.55 7.97 7.36 1a0pA1 TRP 199 HA -0.00 0.02 0.56 -0.75 4.62 4.45 1a0pA1 TRP 199 HB2 0.02 0.16 0.06 -0.04 3.23 3.43 1a0pA1 TRP 199 HB3 0.01 -0.06 0.10 -0.04 3.23 3.24 1a0pA1 TRP 199 HD1 -0.02 -0.01 -0.46 -0.04 7.22 6.69 1a0pA1 TRP 199 HE1 -0.17 0.05 0.02 -0.04 10.20 10.06 1a0pA1 TRP 199 HE3 -0.01 0.00 0.05 -0.04 7.59 7.59 1a0pA1 TRP 199 HZ2 -0.09 -0.00 -0.00 -0.04 7.44 7.30 1a0pA1 TRP 199 HZ3 -0.02 -0.02 0.01 -0.04 7.13 7.06 1a0pA1 TRP 199 HH2 -0.04 -0.03 -0.00 -0.04 7.19 7.08 1a0pA1 LEU 200 H 0.16 0.46 -0.19 -0.55 8.37 8.26 1a0pA1 LEU 200 HA 0.14 0.03 0.42 -0.75 4.35 4.18 1a0pA1 LEU 200 HB2 0.13 0.15 -0.01 -0.04 1.64 1.86 1a0pA1 LEU 200 HB3 0.13 -0.02 -0.17 -0.04 1.64 1.54 1a0pA1 LEU 200 HG 0.23 0.08 -0.21 -0.04 1.64 1.69 1a0pA1 LEU 200 HD13 0.28 0.02 -0.22 -0.04 0.93 0.98 1a0pA1 LEU 200 HD23 0.15 -0.06 -0.21 -0.04 0.89 0.73 1a0pA1 LEU 201 H 0.01 0.24 -0.19 -0.55 8.37 7.88 1a0pA1 LEU 201 HA 0.02 0.16 0.74 -0.75 4.35 4.52 1a0pA1 LEU 201 HB2 -0.06 -0.06 0.06 -0.04 1.64 1.54 1a0pA1 LEU 201 HB3 -0.03 0.09 0.01 -0.04 1.64 1.68 1a0pA1 LEU 201 HG 0.00 0.10 -0.10 -0.04 1.64 1.60 1a0pA1 LEU 201 HD13 -0.03 0.03 -0.02 -0.04 0.93 0.86 1a0pA1 LEU 201 HD23 0.03 0.02 -0.19 -0.04 0.89 0.70 1a0pA1 ASN 202 H -0.04 0.44 -0.05 -0.55 8.53 8.34 1a0pA1 ASN 202 HA -0.08 0.01 0.37 -0.75 4.76 4.31 1a0pA1 ASN 202 HB2 0.01 0.12 0.15 -0.04 2.88 3.12 1a0pA1 ASN 202 HB3 0.01 -0.08 0.15 -0.04 2.79 2.83 1a0pA1 ASN 202 HD21 0.08 0.02 -0.06 -0.04 7.03 7.04 1a0pA1 ASN 202 HD22 0.05 -0.00 -0.16 -0.04 7.74 7.58 1a0pA1 GLY 203 H -0.11 0.09 -0.06 -0.55 8.43 7.80 1a0pA1 GLY 203 HA2 -0.07 -0.03 0.23 -0.51 4.01 3.62 1a0pA1 GLY 203 HA3 -0.05 -0.02 0.27 -0.51 4.01 3.69 1a0pA1 VAL 204 H -0.02 0.41 -0.50 -0.55 8.24 7.58 1a0pA1 VAL 204 HA -0.01 0.02 0.74 -0.75 4.13 4.13 1a0pA1 VAL 204 HB 0.00 0.22 0.19 -0.04 2.12 2.49 1a0pA1 VAL 204 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.74 1a0pA1 VAL 204 HG23 0.00 -0.01 0.06 -0.04 0.95 0.97 1a0pA1 SER 205 H -0.01 0.10 0.09 -0.55 8.46 8.08 1a0pA1 SER 205 HA -0.02 0.28 1.05 -0.75 4.49 5.04 1a0pA1 SER 205 HB2 -0.02 0.02 0.01 -0.04 3.95 3.92 1a0pA1 SER 205 HB3 -0.02 -0.05 0.04 -0.04 3.93 3.86 1a0pA1 ILE 206 H -0.02 0.43 0.19 -0.55 8.25 8.30 1a0pA1 ILE 206 HA -0.00 0.09 0.45 -0.75 4.18 3.96 1a0pA1 ILE 206 HB 0.01 -0.26 -0.05 -0.04 1.89 1.55 1a0pA1 ILE 206 HG12 0.02 0.13 -0.21 -0.04 1.49 1.39 1a0pA1 ILE 206 HG13 -0.00 -0.00 -0.12 -0.04 1.21 1.05 1a0pA1 ILE 206 HG23 0.01 0.05 -0.01 -0.04 0.93 0.94 1a0pA1 ILE 206 HD13 0.01 -0.03 -0.23 -0.04 0.88 0.59 1a0pA1 ASP 207 H -0.00 0.15 0.12 -0.55 8.40 8.12 1a0pA1 ASP 207 HA -0.02 0.16 0.49 -0.75 4.63 4.50 1a0pA1 ASP 207 HB2 -0.01 -0.10 0.15 -0.04 2.71 2.71 1a0pA1 ASP 207 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 1a0pA1 VAL 208 H -0.00 -0.01 -0.24 -0.55 8.24 7.44 1a0pA1 VAL 208 HA -0.01 0.14 0.36 -0.75 4.13 3.87 1a0pA1 VAL 208 HB 0.02 -0.03 -0.09 -0.04 2.12 1.97 1a0pA1 VAL 208 HG13 0.05 0.01 -0.51 -0.04 0.97 0.49 1a0pA1 VAL 208 HG23 0.02 0.00 -0.01 -0.04 0.95 0.93 1a0pA1 LEU 209 H -0.08 0.66 0.09 -0.55 8.37 8.50 1a0pA1 LEU 209 HA -0.13 0.09 0.26 -0.75 4.35 3.82 1a0pA1 LEU 209 HB2 -0.18 -0.02 -0.54 -0.04 1.64 0.85 1a0pA1 LEU 209 HB3 -0.31 0.06 -0.19 -0.04 1.64 1.17 1a0pA1 LEU 209 HG -1.37 0.02 -0.29 -0.04 1.64 -0.03 1a0pA1 LEU 209 HD13 -0.14 0.00 -0.04 -0.04 0.93 0.71 1a0pA1 LEU 209 HD23 -0.34 -0.00 -0.12 -0.04 0.89 0.39 1a0pA1 PHE 210 H 0.01 0.11 -0.33 -0.55 8.34 7.57 1a0pA1 PHE 210 HA 0.17 0.27 0.91 -0.75 4.62 5.21 1a0pA1 PHE 210 HB2 -0.06 -0.05 0.07 -0.04 3.15 3.06 1a0pA1 PHE 210 HB3 -0.07 -0.01 -0.04 -0.04 3.06 2.91 1a0pA1 PHE 210 HD2 -0.31 0.08 -0.10 -0.04 7.28 6.91 1a0pA1 PHE 210 HE2 -0.31 0.01 -0.08 -0.04 7.38 6.96 1a0pA1 PHE 210 HZ -0.08 -0.00 -0.19 -0.04 7.32 7.01 1a0pA1 PRO 211 HA 0.11 0.11 0.59 -0.51 4.44 4.74 1a0pA1 PRO 211 HB2 0.08 0.06 -0.07 -0.04 2.28 2.31 1a0pA1 PRO 211 HB3 0.07 -0.03 -0.18 -0.04 2.02 1.84 1a0pA1 PRO 211 HG2 0.13 0.03 -0.13 -0.04 2.03 2.02 1a0pA1 PRO 211 HG3 0.08 0.10 -0.12 -0.04 2.03 2.04 1a0pA1 PRO 211 HD2 0.31 0.02 0.07 -0.04 3.68 4.04 1a0pA1 PRO 211 HD3 0.17 0.35 -0.31 -0.04 3.65 3.82 1a0pA1 SER 212 H 0.09 0.59 0.16 -0.55 8.46 8.76 1a0pA1 SER 212 HA 0.11 0.08 0.62 -0.75 4.49 4.54 1a0pA1 SER 212 HB2 0.07 -0.04 -0.03 -0.04 3.95 3.91 1a0pA1 SER 212 HB3 0.07 0.12 -0.10 -0.04 3.93 3.98 1a0pA1 GLN 213 H 0.08 0.10 0.10 -0.55 8.47 8.21 1a0pA1 GLN 213 HA 0.09 0.19 -0.02 -0.75 4.36 3.87 1a0pA1 GLN 213 HB2 0.06 -0.06 0.16 -0.04 2.15 2.27 1a0pA1 GLN 213 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 1a0pA1 GLN 213 HG2 0.09 0.15 0.12 -0.04 2.40 2.72 1a0pA1 GLN 213 HG3 0.09 -0.09 0.03 -0.04 2.39 2.38 1a0pA1 GLN 213 HE21 0.06 0.00 0.03 -0.04 6.97 7.02 1a0pA1 GLN 213 HE22 0.10 0.01 -0.02 -0.04 7.69 7.74 1a0pA1 ARG 214 H 0.06 -0.04 -0.42 -0.55 8.46 7.50 1a0pA1 ARG 214 HA 0.04 0.22 0.55 -0.75 4.34 4.40 1a0pA1 ARG 214 HB2 0.03 0.06 0.05 -0.04 1.90 2.00 1a0pA1 ARG 214 HB3 0.04 -0.11 0.00 -0.04 1.80 1.69 1a0pA1 ARG 214 HG2 0.04 -0.07 -0.04 -0.04 1.67 1.56 1a0pA1 ARG 214 HG3 0.03 0.04 -0.00 -0.04 1.67 1.70 1a0pA1 ARG 214 HD2 0.02 -0.02 0.01 -0.04 3.22 3.20 1a0pA1 ARG 214 HD3 0.02 -0.03 0.00 -0.04 3.22 3.18 1a0pA1 ALA 215 H 0.06 0.48 -0.48 -0.55 8.40 7.91 1a0pA1 ALA 215 HA 0.06 0.09 0.22 -0.75 4.34 3.95 1a0pA1 ALA 215 HB3 0.03 0.06 -0.06 -0.04 1.41 1.40 1a0pA1 GLN 216 H 0.05 -0.07 -0.19 -0.55 8.47 7.72 1a0pA1 GLN 216 HA 0.03 0.28 0.95 -0.75 4.36 4.87 1a0pA1 GLN 216 HB2 0.03 -0.07 0.23 -0.04 2.15 2.30 1a0pA1 GLN 216 HB3 0.03 0.09 0.10 -0.04 2.02 2.20 1a0pA1 GLN 216 HG2 0.04 0.00 -0.16 -0.04 2.40 2.24 1a0pA1 GLN 216 HG3 0.04 -0.01 -0.07 -0.04 2.39 2.31 1a0pA1 GLN 216 HE21 0.02 -0.03 0.02 -0.04 6.97 6.94 1a0pA1 GLN 216 HE22 0.02 -0.02 0.05 -0.04 7.69 7.70 1a0pA1 GLN 217 H 0.03 0.13 0.15 -0.55 8.47 8.23 1a0pA1 GLN 217 HA 0.05 0.10 0.71 -0.75 4.36 4.47 1a0pA1 GLN 217 HB2 0.03 -0.04 0.15 -0.04 2.15 2.25 1a0pA1 GLN 217 HB3 0.03 -0.06 0.11 -0.04 2.02 2.06 1a0pA1 GLN 217 HG2 0.03 0.04 -0.14 -0.04 2.40 2.29 1a0pA1 GLN 217 HG3 0.04 0.07 0.20 -0.04 2.39 2.66 1a0pA1 GLN 217 HE21 0.01 -0.02 0.06 -0.04 6.97 6.98 1a0pA1 GLN 217 HE22 0.01 -0.06 0.05 -0.04 7.69 7.65 1a0pA1 MET 218 H 0.07 0.27 0.20 -0.55 8.47 8.47 1a0pA1 MET 218 HA 0.07 0.01 0.61 -0.75 4.52 4.46 1a0pA1 MET 218 HB2 0.11 -0.07 0.02 -0.04 2.15 2.16 1a0pA1 MET 218 HB3 0.10 0.12 0.01 -0.04 2.03 2.23 1a0pA1 MET 218 HG2 0.06 0.05 -0.07 -0.04 2.63 2.64 1a0pA1 MET 218 HG3 0.13 -0.10 -0.10 -0.04 2.56 2.45 1a0pA1 MET 218 HE3 0.26 -0.05 -0.16 -0.04 2.10 2.11 1a0pA1 THR 219 H 0.08 0.04 0.12 -0.55 8.28 7.97 1a0pA1 THR 219 HA 0.04 0.45 1.11 -0.75 4.39 5.24 1a0pA1 THR 219 HB 0.02 -0.05 0.00 -0.04 4.32 4.25 1a0pA1 THR 219 HG23 0.03 0.07 -0.09 -0.04 1.22 1.18 1a0pA1 ARG 220 H 0.03 0.27 0.11 -0.55 8.46 8.31 1a0pA1 ARG 220 HA 0.11 0.06 -0.03 -0.75 4.34 3.73 1a0pA1 ARG 220 HB2 0.00 0.10 0.11 -0.04 1.90 2.07 1a0pA1 ARG 220 HB3 -0.00 -0.01 0.09 -0.04 1.80 1.83 1a0pA1 ARG 220 HG2 0.02 -0.00 -0.10 -0.04 1.67 1.55 1a0pA1 ARG 220 HG3 0.01 -0.14 -0.01 -0.04 1.67 1.49 1a0pA1 ARG 220 HD2 -0.10 0.03 -0.08 -0.04 3.22 3.03 1a0pA1 ARG 220 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.06 1a0pA1 GLN 221 H 0.02 0.11 -0.07 -0.55 8.47 7.98 1a0pA1 GLN 221 HA -0.03 0.11 0.61 -0.75 4.36 4.29 1a0pA1 GLN 221 HB2 -0.02 0.05 0.11 -0.04 2.15 2.25 1a0pA1 GLN 221 HB3 0.01 -0.04 0.11 -0.04 2.02 2.06 1a0pA1 GLN 221 HG2 -0.02 0.01 -0.14 -0.04 2.40 2.21 1a0pA1 GLN 221 HG3 -0.06 0.02 0.05 -0.04 2.39 2.36 1a0pA1 GLN 221 HE21 0.05 0.04 -0.00 -0.04 6.97 7.01 1a0pA1 GLN 221 HE22 0.08 -0.02 -0.03 -0.04 7.69 7.68 1a0pA1 THR 222 H 0.06 0.09 -0.13 -0.55 8.28 7.75 1a0pA1 THR 222 HA 0.14 0.09 0.28 -0.75 4.39 4.15 1a0pA1 THR 222 HB 0.14 0.05 0.15 -0.04 4.32 4.61 1a0pA1 THR 222 HG23 0.09 0.01 0.06 -0.04 1.22 1.35 1a0pA1 PHE 223 H 0.22 0.46 -0.30 -0.55 8.34 8.16 1a0pA1 PHE 223 HA 0.04 0.11 0.58 -0.75 4.62 4.59 1a0pA1 PHE 223 HB2 0.03 0.01 -0.10 -0.04 3.15 3.06 1a0pA1 PHE 223 HB3 0.07 0.03 -0.12 -0.04 3.06 3.00 1a0pA1 PHE 223 HD2 0.06 -0.00 -0.13 -0.04 7.28 7.16 1a0pA1 PHE 223 HE2 -0.01 0.01 -0.09 -0.04 7.38 7.25 1a0pA1 PHE 223 HZ -0.07 0.08 -0.04 -0.04 7.32 7.25 1a0pA1 TRP 224 H 0.17 0.31 -0.27 -0.55 7.97 7.63 1a0pA1 TRP 224 HA -0.14 0.04 0.58 -0.75 4.62 4.34 1a0pA1 TRP 224 HB2 -0.03 0.03 0.13 -0.04 3.23 3.32 1a0pA1 TRP 224 HB3 -0.15 0.03 0.23 -0.04 3.23 3.30 1a0pA1 TRP 224 HD1 -0.08 0.01 -0.02 -0.04 7.22 7.08 1a0pA1 TRP 224 HE1 -0.03 0.15 -0.02 -0.04 10.20 10.26 1a0pA1 TRP 224 HE3 0.02 -0.02 -0.03 -0.04 7.59 7.52 1a0pA1 TRP 224 HZ2 -0.06 0.27 -0.47 -0.04 7.44 7.14 1a0pA1 TRP 224 HZ3 -0.03 0.01 -0.09 -0.04 7.13 6.97 1a0pA1 TRP 224 HH2 -0.09 0.02 -0.57 -0.04 7.19 6.51 1a0pA1 HIS 225 H -0.22 0.39 -0.25 -0.55 8.41 7.79 1a0pA1 HIS 225 HA -0.11 0.00 0.14 -0.75 4.63 3.91 1a0pA1 HIS 225 HB2 -0.05 0.19 0.17 -0.04 3.26 3.53 1a0pA1 HIS 225 HB3 -0.08 -0.03 0.06 -0.04 3.20 3.11 1a0pA1 HIS 225 HD2 0.03 -0.05 0.02 -0.04 6.97 6.92 1a0pA1 HIS 225 HE1 0.06 -0.01 -0.01 -0.04 7.75 7.75 1a0pA1 ARG 226 H -0.18 0.22 -0.25 -0.55 8.46 7.70 1a0pA1 ARG 226 HA -0.36 -0.01 0.24 -0.75 4.34 3.45 1a0pA1 ARG 226 HB2 -0.69 0.13 0.03 -0.04 1.90 1.34 1a0pA1 ARG 226 HB3 -0.18 -0.03 0.04 -0.04 1.80 1.59 1a0pA1 ARG 226 HG2 -0.09 0.10 0.16 -0.04 1.67 1.81 1a0pA1 ARG 226 HG3 0.04 -0.00 0.03 -0.04 1.67 1.69 1a0pA1 ARG 226 HD2 -0.09 -0.02 0.02 -0.04 3.22 3.09 1a0pA1 ARG 226 HD3 0.02 -0.02 0.01 -0.04 3.22 3.20 1a0pA1 ILE 227 H -0.58 0.44 -0.24 -0.55 8.25 7.32 1a0pA1 ILE 227 HA -0.27 0.02 0.42 -0.75 4.18 3.61 1a0pA1 ILE 227 HB -1.07 0.10 0.17 -0.04 1.89 1.05 1a0pA1 ILE 227 HG12 -0.26 -0.00 -0.03 -0.04 1.49 1.16 1a0pA1 ILE 227 HG13 -0.86 0.14 0.03 -0.04 1.21 0.48 1a0pA1 ILE 227 HG23 -0.79 -0.02 -0.12 -0.04 0.93 -0.04 1a0pA1 ILE 227 HD13 0.29 -0.03 -0.07 -0.04 0.88 1.02 1a0pA1 LYS 228 H -0.53 0.58 -0.12 -0.55 8.42 7.80 1a0pA1 LYS 228 HA -0.36 0.02 0.31 -0.75 4.32 3.54 1a0pA1 LYS 228 HB2 -0.14 0.04 0.10 -0.04 1.87 1.82 1a0pA1 LYS 228 HB3 -0.15 -0.10 0.04 -0.04 1.79 1.54 1a0pA1 LYS 228 HG2 -0.42 0.28 -0.07 -0.04 1.46 1.21 1a0pA1 LYS 228 HG3 -0.02 -0.08 -0.05 -0.04 1.46 1.26 1a0pA1 LYS 228 HD2 -0.28 0.05 -0.00 -0.04 1.69 1.41 1a0pA1 LYS 228 HD3 -0.19 -0.05 -0.06 -0.04 1.68 1.34 1a0pA1 LYS 228 HE2 -0.01 -0.13 -0.19 -0.04 2.99 2.62 1a0pA1 LYS 228 HE3 0.12 0.13 -0.08 -0.04 2.99 3.11 1a0pA1 HIS 229 H -0.20 0.57 -0.03 -0.55 8.41 8.21 1a0pA1 HIS 229 HA -0.22 -0.04 0.32 -0.75 4.63 3.93 1a0pA1 HIS 229 HB2 -0.27 -0.05 0.09 -0.04 3.26 2.99 1a0pA1 HIS 229 HB3 -0.51 0.09 0.18 -0.04 3.20 2.92 1a0pA1 HIS 229 HD2 -0.16 -0.03 0.01 -0.04 6.97 6.74 1a0pA1 HIS 229 HE1 -0.05 0.02 -0.06 -0.04 7.75 7.61 1a0pA1 TYR 230 H -0.46 0.68 -0.05 -0.55 8.29 7.90 1a0pA1 TYR 230 HA -0.13 -0.01 0.31 -0.75 4.56 3.97 1a0pA1 TYR 230 HB2 -0.14 0.02 0.07 -0.04 3.06 2.96 1a0pA1 TYR 230 HB3 -0.10 0.13 0.09 -0.04 2.98 3.06 1a0pA1 TYR 230 HD2 -0.09 0.00 -0.19 -0.04 7.15 6.83 1a0pA1 TYR 230 HE2 -0.03 -0.09 -0.06 -0.04 6.85 6.63 1a0pA1 ALA 231 H -0.17 0.47 -0.28 -0.55 8.40 7.87 1a0pA1 ALA 231 HA -0.08 -0.00 0.34 -0.75 4.34 3.84 1a0pA1 ALA 231 HB3 -0.17 -0.04 0.00 -0.04 1.41 1.17 1a0pA1 VAL 232 H -0.16 0.97 0.13 -0.55 8.24 8.64 1a0pA1 VAL 232 HA -0.09 0.03 0.50 -0.75 4.13 3.81 1a0pA1 VAL 232 HB -0.20 0.16 0.17 -0.04 2.12 2.21 1a0pA1 VAL 232 HG13 -0.11 -0.02 -0.13 -0.04 0.97 0.67 1a0pA1 VAL 232 HG23 -0.10 -0.03 0.03 -0.04 0.95 0.81 1a0pA1 LEU 233 H -0.20 0.51 -0.14 -0.55 8.37 7.99 1a0pA1 LEU 233 HA -0.11 -0.02 0.30 -0.75 4.35 3.77 1a0pA1 LEU 233 HB2 -0.08 0.14 -0.05 -0.04 1.64 1.61 1a0pA1 LEU 233 HB3 -0.07 -0.04 -0.01 -0.04 1.64 1.48 1a0pA1 LEU 233 HG -0.39 0.05 0.06 -0.04 1.64 1.32 1a0pA1 LEU 233 HD13 -0.27 -0.01 -0.09 -0.04 0.93 0.52 1a0pA1 LEU 233 HD23 -0.14 -0.03 -0.01 -0.04 0.89 0.68 1a0pA1 ALA 234 H -0.07 0.41 -0.37 -0.55 8.40 7.83 1a0pA1 ALA 234 HA -0.04 0.12 0.82 -0.75 4.34 4.49 1a0pA1 ALA 234 HB3 -0.04 -0.01 0.01 -0.04 1.41 1.33 1a0pA1 GLY 235 H -0.06 0.54 -0.24 -0.55 8.43 8.13 1a0pA1 GLY 235 HA2 -0.04 0.02 0.33 -0.51 4.01 3.80 1a0pA1 GLY 235 HA3 -0.03 0.01 0.45 -0.51 4.01 3.93 1a0pA1 ILE 236 H -0.05 0.49 -0.19 -0.55 8.25 7.95 1a0pA1 ILE 236 HA -0.02 0.07 0.68 -0.75 4.18 4.15 1a0pA1 ILE 236 HB -0.06 0.04 -0.06 -0.04 1.89 1.77 1a0pA1 ILE 236 HG12 -0.02 -0.07 -0.05 -0.04 1.49 1.32 1a0pA1 ILE 236 HG13 -0.03 0.08 -0.17 -0.04 1.21 1.05 1a0pA1 ILE 236 HG23 -0.04 -0.02 -0.31 -0.04 0.93 0.52 1a0pA1 ILE 236 HD13 -0.03 0.04 -0.05 -0.04 0.88 0.80 1a0pA1 ASP 237 H -0.01 0.18 0.04 -0.55 8.40 8.05 1a0pA1 ASP 237 HA -0.02 0.06 0.35 -0.75 4.63 4.26 1a0pA1 ASP 237 HB2 -0.00 0.10 0.08 -0.04 2.71 2.84 1a0pA1 ASP 237 HB3 0.00 0.01 0.10 -0.04 2.70 2.77 1a0pA1 SER 238 H -0.04 0.21 0.21 -0.55 8.46 8.29 1a0pA1 SER 238 HA -0.08 0.07 -0.00 -0.75 4.49 3.73 1a0pA1 SER 238 HB2 -0.13 -0.01 0.11 -0.04 3.95 3.89 1a0pA1 SER 238 HB3 -0.08 0.09 0.15 -0.04 3.93 4.05 1a0pA1 GLU 239 H 0.00 0.06 -0.10 -0.55 8.60 8.02 1a0pA1 GLU 239 HA 0.07 0.16 0.52 -0.75 4.29 4.30 1a0pA1 GLU 239 HB2 0.02 -0.03 0.11 -0.04 2.09 2.14 1a0pA1 GLU 239 HB3 0.04 0.04 0.10 -0.04 1.99 2.13 1a0pA1 GLU 239 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 1a0pA1 GLU 239 HG3 0.02 -0.05 -0.04 -0.04 2.34 2.22 1a0pA1 LYS 240 H 0.03 0.16 -0.38 -0.55 8.42 7.67 1a0pA1 LYS 240 HA 0.05 0.15 0.48 -0.75 4.32 4.25 1a0pA1 LYS 240 HB2 0.02 -0.01 -0.06 -0.04 1.87 1.78 1a0pA1 LYS 240 HB3 0.02 0.00 -0.05 -0.04 1.79 1.72 1a0pA1 LYS 240 HG2 0.03 0.03 -0.05 -0.04 1.46 1.43 1a0pA1 LYS 240 HG3 0.02 -0.06 -0.11 -0.04 1.46 1.27 1a0pA1 LYS 240 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.62 1a0pA1 LYS 240 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 1a0pA1 LYS 240 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1a0pA1 LYS 240 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1a0pA1 LEU 241 H 0.07 0.23 -0.23 -0.55 8.37 7.89 1a0pA1 LEU 241 HA 0.06 0.02 0.72 -0.75 4.35 4.40 1a0pA1 LEU 241 HB2 0.00 0.06 -0.02 -0.04 1.64 1.64 1a0pA1 LEU 241 HB3 0.14 0.05 -0.03 -0.04 1.64 1.75 1a0pA1 LEU 241 HG 0.31 -0.05 -0.25 -0.04 1.64 1.61 1a0pA1 LEU 241 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.83 1a0pA1 LEU 241 HD23 -0.21 0.00 -0.14 -0.04 0.89 0.49 1a0pA1 SER 242 H -0.00 0.12 0.14 -0.55 8.46 8.17 1a0pA1 SER 242 HA -0.08 0.30 0.81 -0.75 4.49 4.77 1a0pA1 SER 242 HB2 -0.30 0.00 0.07 -0.04 3.95 3.69 1a0pA1 SER 242 HB3 -0.15 0.17 -0.09 -0.04 3.93 3.81 1a0pA1 PRO 243 HA -0.05 0.08 0.33 -0.51 4.44 4.28 1a0pA1 PRO 243 HB2 -0.11 0.05 0.14 -0.04 2.28 2.32 1a0pA1 PRO 243 HB3 -0.26 -0.01 0.13 -0.04 2.02 1.85 1a0pA1 PRO 243 HG2 -0.40 0.06 0.10 -0.04 2.03 1.75 1a0pA1 PRO 243 HG3 -1.23 0.06 0.08 -0.04 2.03 0.90 1a0pA1 PRO 243 HD2 -0.25 0.10 0.19 -0.04 3.68 3.67 1a0pA1 PRO 243 HD3 -0.71 0.26 0.20 -0.04 3.65 3.36 1a0pA1 HIS 244 H -0.21 0.11 -0.25 -0.55 8.41 7.52 1a0pA1 HIS 244 HA 0.01 0.03 -0.19 -0.75 4.63 3.72 1a0pA1 HIS 244 HB2 -0.04 0.28 0.05 -0.04 3.26 3.51 1a0pA1 HIS 244 HB3 -0.02 -0.04 0.01 -0.04 3.20 3.10 1a0pA1 HIS 244 HD2 -0.08 0.16 -0.01 -0.04 6.97 6.99 1a0pA1 HIS 244 HE1 -0.01 0.02 0.01 -0.04 7.75 7.73 1a0pA1 VAL 245 H -0.36 0.06 -0.23 -0.55 8.24 7.16 1a0pA1 VAL 245 HA 0.02 0.21 0.46 -0.75 4.13 4.06 1a0pA1 VAL 245 HB -0.02 0.15 0.14 -0.04 2.12 2.34 1a0pA1 VAL 245 HG13 -0.19 -0.01 0.07 -0.04 0.97 0.79 1a0pA1 VAL 245 HG23 -0.02 -0.02 0.00 -0.04 0.95 0.87 1a0pA1 LEU 246 H -0.01 0.53 -0.08 -0.55 8.37 8.26 1a0pA1 LEU 246 HA -0.20 -0.00 0.05 -0.75 4.35 3.44 1a0pA1 LEU 246 HB2 0.07 -0.02 0.01 -0.04 1.64 1.66 1a0pA1 LEU 246 HB3 0.02 0.07 0.15 -0.04 1.64 1.84 1a0pA1 LEU 246 HG -0.88 0.01 -0.14 -0.04 1.64 0.58 1a0pA1 LEU 246 HD13 -0.48 -0.00 -0.05 -0.04 0.93 0.35 1a0pA1 LEU 246 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.76 1a0pA1 ARG 247 H 0.01 0.85 0.01 -0.55 8.46 8.77 1a0pA1 ARG 247 HA 0.09 0.00 0.20 -0.75 4.34 3.87 1a0pA1 ARG 247 HB2 0.09 -0.05 0.05 -0.04 1.90 1.94 1a0pA1 ARG 247 HB3 0.13 0.01 0.05 -0.04 1.80 1.94 1a0pA1 ARG 247 HG2 0.25 -0.03 -0.08 -0.04 1.67 1.77 1a0pA1 ARG 247 HG3 0.18 0.03 -0.01 -0.04 1.67 1.83 1a0pA1 ARG 247 HD2 0.08 -0.03 -0.16 -0.04 3.22 3.07 1a0pA1 ARG 247 HD3 0.11 -0.11 -0.09 -0.04 3.22 3.09 1a0pA1 HIS 248 H 0.15 0.73 -0.03 -0.55 8.41 8.72 1a0pA1 HIS 248 HA 0.05 -0.06 0.46 -0.75 4.63 4.33 1a0pA1 HIS 248 HB2 0.02 0.05 0.17 -0.04 3.26 3.46 1a0pA1 HIS 248 HB3 0.00 0.04 0.14 -0.04 3.20 3.34 1a0pA1 HIS 248 HD2 -0.00 -0.02 -0.12 -0.04 6.97 6.78 1a0pA1 HIS 248 HE1 -0.03 0.28 -0.07 -0.04 7.75 7.89 1a0pA1 ALA 249 H 0.05 0.84 -0.02 -0.55 8.40 8.72 1a0pA1 ALA 249 HA 0.05 0.01 0.54 -0.75 4.34 4.19 1a0pA1 ALA 249 HB3 0.04 -0.02 0.01 -0.04 1.41 1.40 1a0pA1 PHE 250 H 0.07 0.78 -0.01 -0.55 8.34 8.63 1a0pA1 PHE 250 HA 0.18 -0.04 0.42 -0.75 4.62 4.43 1a0pA1 PHE 250 HB2 0.16 0.13 0.10 -0.04 3.15 3.50 1a0pA1 PHE 250 HB3 0.08 0.06 -0.06 -0.04 3.06 3.10 1a0pA1 PHE 250 HD2 0.17 -0.02 -0.17 -0.04 7.28 7.21 1a0pA1 PHE 250 HE2 0.07 -0.03 -0.05 -0.04 7.38 7.33 1a0pA1 PHE 250 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.22 1a0pA1 ALA 251 H 0.11 0.61 -0.05 -0.55 8.40 8.52 1a0pA1 ALA 251 HA -0.49 0.06 0.31 -0.75 4.34 3.47 1a0pA1 ALA 251 HB3 -0.48 -0.00 0.09 -0.04 1.41 0.98 1a0pA1 THR 252 H -0.17 0.46 -0.32 -0.55 8.28 7.70 1a0pA1 THR 252 HA -0.13 0.02 0.47 -0.75 4.39 4.00 1a0pA1 THR 252 HB -0.13 0.22 0.21 -0.04 4.32 4.58 1a0pA1 THR 252 HG23 0.02 -0.02 -0.08 -0.04 1.22 1.09 1a0pA1 HIS 253 H 0.16 0.60 -0.03 -0.55 8.41 8.60 1a0pA1 HIS 253 HA 0.13 0.00 0.40 -0.75 4.63 4.41 1a0pA1 HIS 253 HB2 0.18 0.10 0.14 -0.04 3.26 3.65 1a0pA1 HIS 253 HB3 0.36 0.07 0.10 -0.04 3.20 3.69 1a0pA1 HIS 253 HD2 0.01 -0.09 0.07 -0.04 6.97 6.91 1a0pA1 HIS 253 HE1 -0.66 -0.01 -0.08 -0.04 7.75 6.95 1a0pA1 LEU 254 H -0.05 0.89 -0.01 -0.55 8.37 8.65 1a0pA1 LEU 254 HA 0.10 -0.09 0.39 -0.75 4.35 4.00 1a0pA1 LEU 254 HB2 -0.83 0.12 0.14 -0.04 1.64 1.02 1a0pA1 LEU 254 HB3 -0.27 0.13 0.17 -0.04 1.64 1.64 1a0pA1 LEU 254 HG -0.11 0.18 0.11 -0.04 1.64 1.78 1a0pA1 LEU 254 HD13 -0.10 -0.01 -0.20 -0.04 0.93 0.58 1a0pA1 LEU 254 HD23 0.04 -0.08 0.08 -0.04 0.89 0.88 1a0pA1 LEU 255 H -0.10 0.55 -0.24 -0.55 8.37 8.04 1a0pA1 LEU 255 HA -0.04 -0.03 0.37 -0.75 4.35 3.89 1a0pA1 LEU 255 HB2 -0.14 0.02 0.13 -0.04 1.64 1.61 1a0pA1 LEU 255 HB3 -0.09 0.10 0.14 -0.04 1.64 1.75 1a0pA1 LEU 255 HG -0.05 0.01 -0.23 -0.04 1.64 1.34 1a0pA1 LEU 255 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.80 1a0pA1 LEU 255 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.76 1a0pA1 ASN 256 H 0.01 0.40 -0.35 -0.55 8.53 8.04 1a0pA1 ASN 256 HA -0.04 0.06 0.73 -0.75 4.76 4.75 1a0pA1 ASN 256 HB2 0.01 0.38 0.24 -0.04 2.88 3.47 1a0pA1 ASN 256 HB3 0.00 -0.11 0.03 -0.04 2.79 2.67 1a0pA1 ASN 256 HD21 -0.02 -0.04 0.03 -0.04 7.03 6.96 1a0pA1 ASN 256 HD22 -0.00 -0.07 0.02 -0.04 7.74 7.64 1a0pA1 HIS 257 H 0.11 0.19 -0.29 -0.55 8.41 7.88 1a0pA1 HIS 257 HA -0.02 0.12 0.71 -0.75 4.63 4.69 1a0pA1 HIS 257 HB2 0.06 0.15 0.00 -0.04 3.26 3.43 1a0pA1 HIS 257 HB3 0.08 -0.13 -0.08 -0.04 3.20 3.03 1a0pA1 HIS 257 HD2 -0.49 0.03 -0.19 -0.04 6.97 6.28 1a0pA1 HIS 257 HE1 -0.00 -0.07 -0.01 -0.04 7.75 7.63 1a0pA1 GLY 258 H 0.13 0.80 0.31 -0.55 8.43 9.12 1a0pA1 GLY 258 HA2 0.15 -0.10 0.45 -0.51 4.01 4.00 1a0pA1 GLY 258 HA3 0.09 0.04 0.37 -0.51 4.01 4.01 1a0pA1 ALA 259 H 0.08 -0.01 0.22 -0.55 8.40 8.14 1a0pA1 ALA 259 HA 0.04 0.27 0.56 -0.75 4.34 4.46 1a0pA1 ALA 259 HB3 0.05 -0.02 0.11 -0.04 1.41 1.51 1a0pA1 ASP 260 H 0.05 -0.00 0.13 -0.55 8.40 8.03 1a0pA1 ASP 260 HA 0.03 0.11 0.46 -0.75 4.63 4.47 1a0pA1 ASP 260 HB2 0.04 0.08 0.01 -0.04 2.71 2.80 1a0pA1 ASP 260 HB3 0.04 -0.09 0.15 -0.04 2.70 2.76 1a0pA1 LEU 261 H 0.04 0.15 -0.65 -0.55 8.37 7.35 1a0pA1 LEU 261 HA 0.03 0.17 0.65 -0.75 4.35 4.44 1a0pA1 LEU 261 HB2 0.03 -0.00 0.07 -0.04 1.64 1.70 1a0pA1 LEU 261 HB3 0.04 0.04 -0.09 -0.04 1.64 1.59 1a0pA1 LEU 261 HG 0.04 -0.24 -0.17 -0.04 1.64 1.23 1a0pA1 LEU 261 HD13 0.02 0.06 -0.06 -0.04 0.93 0.91 1a0pA1 LEU 261 HD23 0.03 0.01 -0.06 -0.04 0.89 0.84 1a0pA1 ARG 262 H 0.02 0.23 -0.51 -0.55 8.46 7.64 1a0pA1 ARG 262 HA 0.01 0.14 0.28 -0.75 4.34 4.02 1a0pA1 ARG 262 HB2 0.01 -0.02 0.07 -0.04 1.90 1.92 1a0pA1 ARG 262 HB3 0.01 0.07 0.09 -0.04 1.80 1.93 1a0pA1 ARG 262 HG2 0.02 0.10 -0.06 -0.04 1.67 1.69 1a0pA1 ARG 262 HG3 0.01 -0.10 0.02 -0.04 1.67 1.56 1a0pA1 ARG 262 HD2 0.01 -0.02 0.03 -0.04 3.22 3.20 1a0pA1 ARG 262 HD3 0.01 0.01 0.04 -0.04 3.22 3.23 1a0pA1 VAL 263 H 0.01 0.16 -0.06 -0.55 8.24 7.80 1a0pA1 VAL 263 HA 0.01 0.12 0.88 -0.75 4.13 4.38 1a0pA1 VAL 263 HB 0.01 0.04 0.07 -0.04 2.12 2.20 1a0pA1 VAL 263 HG13 0.01 0.01 -0.05 -0.04 0.97 0.90 1a0pA1 VAL 263 HG23 0.01 0.01 0.07 -0.04 0.95 1.00 1a0pA1 VAL 264 H 0.02 0.59 -0.47 -0.55 8.24 7.84 1a0pA1 VAL 264 HA 0.08 0.18 0.62 -0.75 4.13 4.25 1a0pA1 VAL 264 HB 0.13 0.01 0.05 -0.04 2.12 2.27 1a0pA1 VAL 264 HG13 0.04 0.02 -0.15 -0.04 0.97 0.83 1a0pA1 VAL 264 HG23 0.04 0.02 -0.07 -0.04 0.95 0.90 1a0pA1 GLN 265 H 0.01 0.26 0.09 -0.55 8.47 8.29 1a0pA1 GLN 265 HA -0.02 0.18 0.58 -0.75 4.36 4.35 1a0pA1 GLN 265 HB2 -0.01 0.19 0.17 -0.04 2.15 2.45 1a0pA1 GLN 265 HB3 -0.01 0.03 0.15 -0.04 2.02 2.15 1a0pA1 GLN 265 HG2 -0.02 -0.09 0.06 -0.04 2.40 2.32 1a0pA1 GLN 265 HG3 -0.03 0.03 0.11 -0.04 2.39 2.46 1a0pA1 GLN 265 HE21 -0.03 -0.02 0.03 -0.04 6.97 6.91 1a0pA1 GLN 265 HE22 -0.02 -0.05 0.01 -0.04 7.69 7.59 1a0pA1 MET 266 H 0.01 0.05 -0.41 -0.55 8.47 7.57 1a0pA1 MET 266 HA 0.00 0.18 0.72 -0.75 4.52 4.67 1a0pA1 MET 266 HB2 0.01 -0.03 0.03 -0.04 2.15 2.12 1a0pA1 MET 266 HB3 0.01 0.05 0.10 -0.04 2.03 2.14 1a0pA1 MET 266 HG2 0.00 0.01 0.09 -0.04 2.63 2.70 1a0pA1 MET 266 HG3 0.00 0.02 0.01 -0.04 2.56 2.55 1a0pA1 MET 266 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 1a0pA1 LEU 267 H 0.02 0.00 -0.44 -0.55 8.37 7.41 1a0pA1 LEU 267 HA 0.04 0.06 0.40 -0.75 4.35 4.10 1a0pA1 LEU 267 HB2 0.06 0.06 -0.31 -0.04 1.64 1.41 1a0pA1 LEU 267 HB3 0.09 -0.02 0.11 -0.04 1.64 1.78 1a0pA1 LEU 267 HG 0.03 0.01 0.21 -0.04 1.64 1.85 1a0pA1 LEU 267 HD13 0.02 0.07 -0.03 -0.04 0.93 0.95 1a0pA1 LEU 267 HD23 0.03 -0.03 0.05 -0.04 0.89 0.90 1a0pA1 LEU 268 H 0.01 -0.00 -0.12 -0.55 8.37 7.71 1a0pA1 LEU 268 HA -0.03 0.04 0.27 -0.75 4.35 3.86 1a0pA1 LEU 268 HB2 -0.12 0.15 0.08 -0.04 1.64 1.72 1a0pA1 LEU 268 HB3 -0.02 0.41 -0.22 -0.04 1.64 1.77 1a0pA1 LEU 268 HG -0.18 -0.08 0.05 -0.04 1.64 1.39 1a0pA1 LEU 268 HD13 -0.66 -0.03 0.01 -0.04 0.93 0.21 1a0pA1 LEU 268 HD23 -0.09 0.04 0.05 -0.04 0.89 0.84 1a0pA1 SER 271 HA -0.02 -0.09 0.18 -0.75 4.49 3.81 1a0pA1 SER 271 HB2 -0.02 -0.06 -0.35 -0.04 3.95 3.47 1a0pA1 SER 271 HB3 -0.04 0.10 -1.09 -0.04 3.93 2.87 1a0pA1 ASP 272 H -0.03 0.07 -0.01 -0.55 8.40 7.89 1a0pA1 ASP 272 HA -0.01 0.21 0.88 -0.75 4.63 4.96 1a0pA1 ASP 272 HB2 -0.04 -0.07 0.11 -0.04 2.71 2.66 1a0pA1 ASP 272 HB3 -0.07 0.02 0.23 -0.04 2.70 2.84 1a0pA1 LEU 273 H -0.01 0.38 -0.08 -0.55 8.37 8.12 1a0pA1 LEU 273 HA -0.01 -0.12 0.28 -0.75 4.35 3.74 1a0pA1 LEU 273 HB2 0.00 0.03 0.15 -0.04 1.64 1.78 1a0pA1 LEU 273 HB3 -0.02 -0.02 -0.07 -0.04 1.64 1.48 1a0pA1 LEU 273 HG -0.08 -0.00 0.03 -0.04 1.64 1.55 1a0pA1 LEU 273 HD13 -0.12 -0.03 -0.02 -0.04 0.93 0.72 1a0pA1 LEU 273 HD23 -0.04 0.05 0.04 -0.04 0.89 0.90 1a0pA1 SER 274 H 0.04 0.00 0.18 -0.55 8.46 8.14 1a0pA1 SER 274 HA 0.12 0.41 0.80 -0.75 4.49 5.07 1a0pA1 SER 274 HB2 0.18 0.22 0.07 -0.04 3.95 4.37 1a0pA1 SER 274 HB3 0.13 -0.12 0.16 -0.04 3.93 4.06 1a0pA1 THR 275 H 0.17 0.76 0.26 -0.55 8.28 8.92 1a0pA1 THR 275 HA 0.03 0.09 0.30 -0.75 4.39 4.07 1a0pA1 THR 275 HB 0.13 -0.17 0.18 -0.04 4.32 4.42 1a0pA1 THR 275 HG23 0.23 0.01 -0.17 -0.04 1.22 1.25 1a0pA1 THR 276 H 0.10 0.13 -0.03 -0.55 8.28 7.93 1a0pA1 THR 276 HA 0.20 0.11 0.30 -0.75 4.39 4.24 1a0pA1 THR 276 HB 0.10 -0.02 0.04 -0.04 4.32 4.41 1a0pA1 THR 276 HG23 0.12 0.01 -0.09 -0.04 1.22 1.22 1a0pA1 GLN 277 H 0.09 0.12 -0.44 -0.55 8.47 7.69 1a0pA1 GLN 277 HA 0.12 0.04 0.39 -0.75 4.36 4.16 1a0pA1 GLN 277 HB2 0.10 -0.00 0.07 -0.04 2.15 2.28 1a0pA1 GLN 277 HB3 0.10 -0.06 0.07 -0.04 2.02 2.10 1a0pA1 GLN 277 HG2 0.01 -0.23 0.08 -0.04 2.40 2.23 1a0pA1 GLN 277 HG3 -0.10 0.14 -0.46 -0.04 2.39 1.92 1a0pA1 GLN 277 HE21 0.02 0.03 -0.02 -0.04 6.97 6.96 1a0pA1 GLN 277 HE22 0.08 -0.05 0.01 -0.04 7.69 7.69 1a0pA1 ILE 278 H -0.02 0.65 -0.09 -0.55 8.25 8.24 1a0pA1 ILE 278 HA -0.14 0.03 0.49 -0.75 4.18 3.82 1a0pA1 ILE 278 HB -0.29 0.12 0.21 -0.04 1.89 1.89 1a0pA1 ILE 278 HG12 -0.13 -0.08 0.01 -0.04 1.49 1.25 1a0pA1 ILE 278 HG13 -0.10 0.19 -0.13 -0.04 1.21 1.13 1a0pA1 ILE 278 HG23 -0.33 0.03 -0.07 -0.04 0.93 0.51 1a0pA1 ILE 278 HD13 -0.19 -0.01 -0.15 -0.04 0.88 0.50 1a0pA1 TYR 279 H 0.02 0.59 0.00 -0.55 8.29 8.36 1a0pA1 TYR 279 HA 0.03 0.05 0.11 -0.75 4.56 3.99 1a0pA1 TYR 279 HB2 0.05 -0.04 0.04 -0.04 3.06 3.07 1a0pA1 TYR 279 HB3 0.04 0.10 0.05 -0.04 2.98 3.14 1a0pA1 TYR 279 HD2 0.02 -0.03 -0.15 -0.04 7.15 6.96 1a0pA1 TYR 279 HE2 -0.02 0.09 -0.15 -0.04 6.85 6.73 1a0pA1 THR 280 H 0.16 0.28 -0.63 -0.55 8.28 7.54 1a0pA1 THR 280 HA 0.11 0.02 0.63 -0.75 4.39 4.39 1a0pA1 THR 280 HB 0.16 0.15 0.26 -0.04 4.32 4.84 1a0pA1 THR 280 HG23 0.09 -0.03 -0.02 -0.04 1.22 1.22 1a0pA1 HIS 281 H 0.32 0.56 0.06 -0.55 8.41 8.80 1a0pA1 HIS 281 HA 0.02 -0.03 0.36 -0.75 4.63 4.23 1a0pA1 HIS 281 HB2 -0.00 0.25 0.28 -0.04 3.26 3.75 1a0pA1 HIS 281 HB3 0.00 -0.05 -0.04 -0.04 3.20 3.07 1a0pA1 HIS 281 HD2 0.03 0.03 0.15 -0.04 6.97 7.14 1a0pA1 HIS 281 HE1 0.02 0.12 0.09 -0.04 7.75 7.93 1a0pA1 VAL 282 H 0.13 0.58 -0.13 -0.55 8.24 8.27 1a0pA1 VAL 282 HA 0.07 -0.04 0.43 -0.75 4.13 3.83 1a0pA1 VAL 282 HB 0.14 0.06 0.08 -0.04 2.12 2.35 1a0pA1 VAL 282 HG13 0.12 0.01 -0.08 -0.04 0.97 0.98 1a0pA1 VAL 282 HG23 -0.01 0.01 -0.02 -0.04 0.95 0.89 1a0pA1 ALA 283 H 0.11 0.64 -0.13 -0.55 8.40 8.47 1a0pA1 ALA 283 HA 0.05 -0.02 0.33 -0.75 4.34 3.94 1a0pA1 ALA 283 HB3 0.05 0.02 0.23 -0.04 1.41 1.67 1a0pA1 THR 284 H 0.01 0.60 -0.16 -0.55 8.28 8.19 1a0pA1 THR 284 HA -0.03 -0.02 0.39 -0.75 4.39 3.97 1a0pA1 THR 284 HB -0.08 0.13 0.13 -0.04 4.32 4.46 1a0pA1 THR 284 HG23 -0.07 -0.03 -0.10 -0.04 1.22 0.99 1a0pA1 GLU 285 H 0.00 0.73 0.01 -0.55 8.60 8.80 1a0pA1 GLU 285 HA -0.01 0.02 0.63 -0.75 4.29 4.17 1a0pA1 GLU 285 HB2 0.01 -0.02 0.08 -0.04 2.09 2.11 1a0pA1 GLU 285 HB3 0.02 0.17 0.19 -0.04 1.99 2.33 1a0pA1 GLU 285 HG2 0.02 -0.12 -0.02 -0.04 2.34 2.18 1a0pA1 GLU 285 HG3 0.02 0.03 -0.25 -0.04 2.34 2.10 1a0pA1 ARG 286 H 0.00 0.51 -0.21 -0.55 8.46 8.21 1a0pA1 ARG 286 HA 0.00 0.01 0.44 -0.75 4.34 4.04 1a0pA1 ARG 286 HB2 0.02 0.15 0.20 -0.04 1.90 2.22 1a0pA1 ARG 286 HB3 0.02 -0.12 0.05 -0.04 1.80 1.71 1a0pA1 ARG 286 HG2 0.03 -0.08 -0.09 -0.04 1.67 1.49 1a0pA1 ARG 286 HG3 0.05 0.27 -0.08 -0.04 1.67 1.86 1a0pA1 ARG 286 HD2 0.04 -0.11 -0.07 -0.04 3.22 3.03 1a0pA1 ARG 286 HD3 0.05 -0.14 -0.08 -0.04 3.22 3.01 1a0pA1 LEU 287 H -0.05 0.63 0.15 -0.55 8.37 8.56 1a0pA1 LEU 287 HA -0.14 0.01 0.44 -0.75 4.35 3.90 1a0pA1 LEU 287 HB2 -0.09 0.06 0.16 -0.04 1.64 1.72 1a0pA1 LEU 287 HB3 -0.14 0.07 0.07 -0.04 1.64 1.60 1a0pA1 LEU 287 HG -0.88 -0.03 0.00 -0.04 1.64 0.70 1a0pA1 LEU 287 HD13 -0.08 -0.00 -0.00 -0.04 0.93 0.81 1a0pA1 LEU 287 HD23 -0.12 -0.00 -0.03 -0.04 0.89 0.70 1a0pA1 ARG 288 H -0.08 0.31 -0.59 -0.55 8.46 7.56 1a0pA1 ARG 288 HA -0.08 0.00 0.43 -0.75 4.34 3.94 1a0pA1 ARG 288 HB2 -0.04 0.31 0.24 -0.04 1.90 2.37 1a0pA1 ARG 288 HB3 -0.02 0.15 0.16 -0.04 1.80 2.05 1a0pA1 ARG 288 HG2 0.00 -0.05 0.01 -0.04 1.67 1.59 1a0pA1 ARG 288 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.63 1a0pA1 ARG 288 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.13 1a0pA1 ARG 288 HD3 -0.01 0.03 0.05 -0.04 3.22 3.26 1a0pA1 GLN 289 H -0.03 0.46 -0.09 -0.55 8.47 8.27 1a0pA1 GLN 289 HA 0.01 0.00 0.31 -0.75 4.36 3.93 1a0pA1 GLN 289 HB2 0.00 0.08 0.25 -0.04 2.15 2.45 1a0pA1 GLN 289 HB3 0.01 -0.08 0.13 -0.04 2.02 2.04 1a0pA1 GLN 289 HG2 0.01 -0.09 0.09 -0.04 2.40 2.37 1a0pA1 GLN 289 HG3 0.00 0.30 0.19 -0.04 2.39 2.84 1a0pA1 GLN 289 HE21 0.02 0.22 0.20 -0.04 6.97 7.37 1a0pA1 GLN 289 HE22 0.01 -0.10 0.08 -0.04 7.69 7.64 1a0pA1 LEU 290 H -0.03 0.44 -0.16 -0.55 8.37 8.08 1a0pA1 LEU 290 HA 0.03 0.01 0.37 -0.75 4.35 4.00 1a0pA1 LEU 290 HB2 -0.04 0.14 0.20 -0.04 1.64 1.89 1a0pA1 LEU 290 HB3 0.01 0.03 -0.03 -0.04 1.64 1.60 1a0pA1 LEU 290 HG 0.04 0.02 0.07 -0.04 1.64 1.73 1a0pA1 LEU 290 HD13 0.02 -0.00 0.07 -0.04 0.93 0.98 1a0pA1 LEU 290 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 1a0pA1 HIS 291 H 0.03 0.41 -0.27 -0.55 8.41 8.03 1a0pA1 HIS 291 HA 0.01 0.06 0.55 -0.75 4.63 4.49 1a0pA1 HIS 291 HB2 0.01 0.11 0.10 -0.04 3.26 3.44 1a0pA1 HIS 291 HB3 0.01 -0.08 0.11 -0.04 3.20 3.19 1a0pA1 HIS 291 HD2 0.01 -0.00 -0.12 -0.04 6.97 6.81 1a0pA1 HIS 291 HE1 0.00 -0.06 -0.02 -0.04 7.75 7.63 1a0pA1 GLN 292 H 0.07 0.26 -0.51 -0.55 8.47 7.75 1a0pA1 GLN 292 HA 0.04 0.05 0.46 -0.75 4.36 4.16 1a0pA1 GLN 292 HB2 0.04 0.05 0.06 -0.04 2.15 2.25 1a0pA1 GLN 292 HB3 0.03 0.40 0.18 -0.04 2.02 2.59 1a0pA1 GLN 292 HG2 0.02 -0.02 0.07 -0.04 2.40 2.43 1a0pA1 GLN 292 HG3 0.02 -0.06 0.06 -0.04 2.39 2.37 1a0pA1 GLN 292 HE21 0.02 -0.05 0.00 -0.04 6.97 6.90 1a0pA1 GLN 292 HE22 0.02 0.01 0.02 -0.04 7.69 7.70