============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 10 0.840 38.396 113.847 -20.233 -99.200 -91.000 PHE 12 1.000 45.599 118.653 -17.107 -99.200 -91.000 HIS 29 0.900 42.751 92.790 -34.047 -99.200 -91.000 TYR 32 0.840 44.332 100.764 -38.910 -99.200 -91.000 TRP 33 1.040 48.355 105.815 -31.995 -99.200 -91.000 TRP6 33 1.020 46.961 106.592 -30.243 -99.200 -91.000 TYR 34 0.840 41.889 106.218 -37.768 -99.200 -91.000 TYR 46 0.840 53.551 108.468 -38.149 -99.200 -91.000 TYR 47 0.840 48.518 101.264 -42.666 -99.200 -91.000 PHE 54 1.000 57.761 103.848 -38.107 -99.200 -91.000 TYR 63 0.840 50.401 114.237 -34.097 -99.200 -91.000 PHE 73 1.000 51.298 102.525 -34.583 -99.200 -91.000 PHE 87 1.000 38.401 111.155 -28.888 -99.200 -91.000 TYR 88 0.840 46.043 113.295 -30.573 -99.200 -91.000 TYR 100 0.840 37.435 94.207 -33.396 -99.200 -91.000 PHE 101 1.000 37.371 102.105 -34.822 -99.200 -91.000 PHE 117 1.000 41.813 125.494 -8.231 -99.200 -91.000 PHE 124 1.000 22.969 118.018 -2.800 -99.200 -91.000 HIS 133 0.900 3.479 112.968 -2.855 -99.200 -91.000 PHE 146 1.000 34.099 119.465 -12.837 -99.200 -91.000 TYR 147 0.840 40.807 125.040 -16.245 -99.200 -91.000 HIS 150 0.900 41.171 117.268 -18.777 -99.200 -91.000 TRP 155 1.040 24.744 108.000 -10.067 -99.200 -91.000 TRP6 155 1.020 24.132 108.902 -7.962 -99.200 -91.000 TRP 156 1.040 30.760 103.006 -8.464 -99.200 -91.000 TRP6 156 1.020 31.861 101.069 -9.220 -99.200 -91.000 HIS 163 0.900 26.427 100.911 -16.377 -99.200 -91.000 TYR 184 0.840 34.544 123.586 -17.645 -99.200 -91.000 PHE 196 1.000 18.126 98.748 -3.566 -99.200 -91.000 TRP 197 1.040 15.689 106.507 0.321 -99.200 -91.000 TRP6 197 1.020 17.945 107.191 0.340 -99.200 -91.000 HIS 203 0.900 27.762 102.668 0.306 -99.200 -91.000 PHE 204 1.000 21.030 103.773 -2.416 -99.200 -91.000 PHE 210 1.000 40.738 116.806 -11.886 -99.200 -91.000 TYR 211 0.840 40.368 110.467 -16.412 -99.200 -91.000 TRP 219 1.040 50.673 122.140 -6.753 -99.200 -91.000 TRP6 219 1.020 49.422 122.961 -8.580 -99.200 -91.000 TRP 236 1.040 25.171 103.174 4.625 -99.200 -91.000 TRP6 236 1.020 27.108 104.522 4.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2axhA1 ASP 3 HA 0.00 -0.06 0.12 -0.75 4.63 3.94 2axhA1 ASP 3 HB2 0.01 -0.04 0.04 -0.04 2.71 2.68 2axhA1 ASP 3 HB3 0.01 0.03 0.02 -0.04 2.70 2.71 2axhA1 GLY 4 H -0.00 0.09 0.01 -0.55 8.43 7.98 2axhA1 GLY 4 HA2 -0.02 -0.11 0.35 -0.51 4.01 3.72 2axhA1 GLY 4 HA3 -0.03 0.14 0.51 -0.51 4.01 4.12 2axhA1 GLY 5 H -0.02 0.05 -0.03 -0.55 8.43 7.88 2axhA1 GLY 5 HA2 -0.04 0.22 0.71 -0.51 4.01 4.40 2axhA1 GLY 5 HA3 0.01 0.03 0.31 -0.51 4.01 3.84 2axhA1 ILE 6 H 0.01 0.23 0.12 -0.55 8.25 8.07 2axhA1 ILE 6 HA -0.04 0.28 1.10 -0.75 4.18 4.77 2axhA1 ILE 6 HB 0.00 0.01 -0.08 -0.04 1.89 1.79 2axhA1 ILE 6 HG12 -0.05 0.04 -0.22 -0.04 1.49 1.21 2axhA1 ILE 6 HG13 -0.01 -0.09 -0.35 -0.04 1.21 0.73 2axhA1 ILE 6 HG23 -0.06 -0.01 -0.32 -0.04 0.93 0.51 2axhA1 ILE 6 HD13 -0.02 -0.02 -0.32 -0.04 0.88 0.49 2axhA1 THR 7 H -0.02 0.88 0.36 -0.55 8.28 8.95 2axhA1 THR 7 HA 0.00 0.20 1.04 -0.75 4.39 4.88 2axhA1 THR 7 HB 0.00 -0.04 0.12 -0.04 4.32 4.35 2axhA1 THR 7 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.03 2axhA1 GLN 8 H 0.00 0.22 0.10 -0.55 8.47 8.24 2axhA1 GLN 8 HA 0.06 0.18 0.68 -0.75 4.36 4.53 2axhA1 GLN 8 HB2 0.16 0.08 0.24 -0.04 2.15 2.59 2axhA1 GLN 8 HB3 -0.04 -0.09 -0.05 -0.04 2.02 1.79 2axhA1 GLN 8 HG2 -0.01 -0.09 -0.01 -0.04 2.40 2.25 2axhA1 GLN 8 HG3 0.01 0.40 -0.19 -0.04 2.39 2.57 2axhA1 GLN 8 HE21 0.12 0.13 -0.07 -0.04 6.97 7.11 2axhA1 GLN 8 HE22 0.12 0.10 -0.20 -0.04 7.69 7.66 2axhA1 SER 9 H 0.13 0.20 0.10 -0.55 8.46 8.34 2axhA1 SER 9 HA 0.00 0.00 0.43 -0.75 4.49 4.18 2axhA1 SER 9 HB2 -0.05 0.13 0.05 -0.04 3.95 4.04 2axhA1 SER 9 HB3 -0.00 -0.16 0.19 -0.04 3.93 3.92 2axhA1 PRO 10 HA -0.08 0.04 0.44 -0.51 4.44 4.33 2axhA1 PRO 10 HB2 -0.11 0.03 0.07 -0.04 2.28 2.23 2axhA1 PRO 10 HB3 0.06 -0.01 0.14 -0.04 2.02 2.17 2axhA1 PRO 10 HG2 -0.11 0.11 -0.01 -0.04 2.03 1.97 2axhA1 PRO 10 HG3 -0.02 0.01 0.10 -0.04 2.03 2.08 2axhA1 PRO 10 HD2 -0.04 0.02 0.22 -0.04 3.68 3.84 2axhA1 PRO 10 HD3 -0.01 0.10 0.19 -0.04 3.65 3.88 2axhA1 LYS 11 H -0.46 0.07 0.15 -0.55 8.42 7.62 2axhA1 LYS 11 HA -0.43 0.27 0.45 -0.75 4.32 3.85 2axhA1 LYS 11 HB2 -0.40 -0.01 0.14 -0.04 1.87 1.56 2axhA1 LYS 11 HB3 -1.12 -0.05 0.04 -0.04 1.79 0.62 2axhA1 LYS 11 HG2 -1.54 -0.03 -0.08 -0.04 1.46 -0.23 2axhA1 LYS 11 HG3 -0.46 0.09 0.06 -0.04 1.46 1.11 2axhA1 LYS 11 HD2 -0.13 -0.01 0.02 -0.04 1.69 1.52 2axhA1 LYS 11 HD3 -0.12 -0.02 -0.05 -0.04 1.68 1.45 2axhA1 LYS 11 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 2axhA1 LYS 11 HE3 -0.06 0.01 0.01 -0.04 2.99 2.91 2axhA1 TYR 12 H -0.85 0.09 -0.28 -0.55 8.29 6.70 2axhA1 TYR 12 HA -0.46 0.26 0.96 -0.75 4.56 4.57 2axhA1 TYR 12 HB2 -0.72 -0.06 0.02 -0.04 3.06 2.26 2axhA1 TYR 12 HB3 -1.65 0.04 0.02 -0.04 2.98 1.35 2axhA1 TYR 12 HD2 -0.40 -0.02 -0.06 -0.04 7.15 6.63 2axhA1 TYR 12 HE2 0.01 0.03 -0.07 -0.04 6.85 6.78 2axhA1 LEU 13 H -0.22 0.54 0.35 -0.55 8.37 8.50 2axhA1 LEU 13 HA -0.27 0.15 0.78 -0.75 4.35 4.26 2axhA1 LEU 13 HB2 -0.09 0.00 -0.11 -0.04 1.64 1.40 2axhA1 LEU 13 HB3 -0.05 0.04 -0.11 -0.04 1.64 1.48 2axhA1 LEU 13 HG -0.12 0.08 -0.23 -0.04 1.64 1.33 2axhA1 LEU 13 HD13 -0.07 -0.02 -0.07 -0.04 0.93 0.73 2axhA1 LEU 13 HD23 -0.06 0.01 0.13 -0.04 0.89 0.93 2axhA1 PHE 14 H -0.02 0.15 0.17 -0.55 8.34 8.08 2axhA1 PHE 14 HA 0.10 0.31 0.91 -0.75 4.62 5.18 2axhA1 PHE 14 HB2 0.05 -0.08 0.10 -0.04 3.15 3.17 2axhA1 PHE 14 HB3 0.06 0.01 -0.06 -0.04 3.06 3.03 2axhA1 PHE 14 HD2 0.08 0.01 -0.11 -0.04 7.28 7.22 2axhA1 PHE 14 HE2 -0.10 -0.09 -0.14 -0.04 7.38 7.01 2axhA1 PHE 14 HZ -0.05 0.06 0.04 -0.04 7.32 7.33 2axhA1 ARG 15 H 0.23 0.57 0.25 -0.55 8.46 8.96 2axhA1 ARG 15 HA 0.09 0.08 0.81 -0.75 4.34 4.56 2axhA1 ARG 15 HB2 0.06 -0.02 -0.22 -0.04 1.90 1.67 2axhA1 ARG 15 HB3 0.10 0.04 -0.11 -0.04 1.80 1.79 2axhA1 ARG 15 HG2 0.04 0.06 -0.49 -0.04 1.67 1.24 2axhA1 ARG 15 HG3 0.02 0.04 -0.11 -0.04 1.67 1.57 2axhA1 ARG 15 HD2 0.02 -0.05 -0.15 -0.04 3.22 3.00 2axhA1 ARG 15 HD3 0.07 -0.01 -0.19 -0.04 3.22 3.05 2axhA1 LYS 16 H 0.06 0.09 0.06 -0.55 8.42 8.08 2axhA1 LYS 16 HA 0.05 0.34 0.65 -0.75 4.32 4.60 2axhA1 LYS 16 HB2 0.04 -0.03 0.11 -0.04 1.87 1.96 2axhA1 LYS 16 HB3 0.03 -0.04 0.01 -0.04 1.79 1.75 2axhA1 LYS 16 HG2 0.02 0.08 -0.01 -0.04 1.46 1.51 2axhA1 LYS 16 HG3 0.02 0.10 0.24 -0.04 1.46 1.78 2axhA1 LYS 16 HD2 0.02 -0.04 0.01 -0.04 1.69 1.64 2axhA1 LYS 16 HD3 0.02 -0.04 0.05 -0.04 1.68 1.67 2axhA1 LYS 16 HE2 0.02 0.16 0.06 -0.04 2.99 3.19 2axhA1 LYS 16 HE3 0.04 -0.06 0.03 -0.04 2.99 2.96 2axhA1 GLU 17 H 0.03 0.07 0.02 -0.55 8.60 8.17 2axhA1 GLU 17 HA 0.02 0.10 0.36 -0.75 4.29 4.02 2axhA1 GLU 17 HB2 0.02 0.08 0.06 -0.04 2.09 2.20 2axhA1 GLU 17 HB3 0.03 -0.08 0.09 -0.04 1.99 1.99 2axhA1 GLU 17 HG2 0.01 -0.03 -0.07 -0.04 2.34 2.21 2axhA1 GLU 17 HG3 0.01 0.05 -0.24 -0.04 2.34 2.12 2axhA1 GLY 18 H -0.00 0.26 0.22 -0.55 8.43 8.36 2axhA1 GLY 18 HA2 -0.01 0.02 0.37 -0.51 4.01 3.87 2axhA1 GLY 18 HA3 -0.00 0.04 0.49 -0.51 4.01 4.03 2axhA1 GLN 19 H -0.00 0.35 -0.04 -0.55 8.47 8.23 2axhA1 GLN 19 HA -0.01 0.10 0.91 -0.75 4.36 4.60 2axhA1 GLN 19 HB2 0.01 -0.01 -0.14 -0.04 2.15 1.97 2axhA1 GLN 19 HB3 0.01 0.17 0.05 -0.04 2.02 2.21 2axhA1 GLN 19 HG2 -0.00 0.10 -0.27 -0.04 2.40 2.19 2axhA1 GLN 19 HG3 0.00 -0.05 0.05 -0.04 2.39 2.36 2axhA1 GLN 19 HE21 0.04 -0.04 0.00 -0.04 6.97 6.93 2axhA1 GLN 19 HE22 0.02 0.00 0.01 -0.04 7.69 7.68 2axhA1 ASN 20 H -0.02 0.13 0.15 -0.55 8.53 8.24 2axhA1 ASN 20 HA -0.06 0.33 0.90 -0.75 4.76 5.18 2axhA1 ASN 20 HB2 -0.04 -0.01 0.14 -0.04 2.88 2.93 2axhA1 ASN 20 HB3 -0.06 0.02 -0.09 -0.04 2.79 2.63 2axhA1 ASN 20 HD21 -0.04 -0.03 -0.01 -0.04 7.03 6.91 2axhA1 ASN 20 HD22 -0.04 0.04 -0.01 -0.04 7.74 7.68 2axhA1 VAL 21 H -0.08 0.66 0.30 -0.55 8.24 8.57 2axhA1 VAL 21 HA -0.06 0.14 0.95 -0.75 4.13 4.41 2axhA1 VAL 21 HB -0.08 0.00 0.03 -0.04 2.12 2.03 2axhA1 VAL 21 HG13 -0.06 0.01 -0.11 -0.04 0.97 0.77 2axhA1 VAL 21 HG23 -0.01 0.04 -0.25 -0.04 0.95 0.69 2axhA1 THR 22 H -0.08 0.20 0.15 -0.55 8.28 8.00 2axhA1 THR 22 HA -0.19 0.29 1.17 -0.75 4.39 4.91 2axhA1 THR 22 HB -0.08 -0.04 0.05 -0.04 4.32 4.22 2axhA1 THR 22 HG23 -0.11 -0.00 -0.37 -0.04 1.22 0.69 2axhA1 LEU 23 H -0.31 0.85 0.32 -0.55 8.37 8.69 2axhA1 LEU 23 HA -0.08 0.10 0.91 -0.75 4.35 4.52 2axhA1 LEU 23 HB2 -0.61 -0.02 0.21 -0.04 1.64 1.18 2axhA1 LEU 23 HB3 -0.06 0.01 0.05 -0.04 1.64 1.60 2axhA1 LEU 23 HG -0.40 0.00 -0.12 -0.04 1.64 1.08 2axhA1 LEU 23 HD13 -0.55 0.00 -0.09 -0.04 0.93 0.25 2axhA1 LEU 23 HD23 -0.13 0.02 -0.18 -0.04 0.89 0.56 2axhA1 SER 24 H 0.02 0.14 0.10 -0.55 8.46 8.17 2axhA1 SER 24 HA 0.07 0.03 0.42 -0.75 4.49 4.26 2axhA1 SER 24 HB2 0.04 0.02 -0.09 -0.04 3.95 3.88 2axhA1 SER 24 HB3 0.05 -0.01 -0.05 -0.04 3.93 3.88 2axhA1 CYS 25 H 0.12 0.08 -0.02 -0.55 8.50 8.14 2axhA1 CYS 25 HA 0.05 0.29 0.67 -0.75 4.58 4.84 2axhA1 CYS 25 HB2 0.20 0.07 -0.04 -0.04 2.97 3.17 2axhA1 CYS 25 HB3 0.18 0.06 0.06 -0.04 2.97 3.23 2axhA1 GLU 26 H 0.01 0.74 0.37 -0.55 8.60 9.18 2axhA1 GLU 26 HA 0.02 0.51 1.15 -0.75 4.29 5.22 2axhA1 GLU 26 HB2 0.00 -0.04 0.01 -0.04 2.09 2.02 2axhA1 GLU 26 HB3 0.00 -0.01 -0.03 -0.04 1.99 1.91 2axhA1 GLU 26 HG2 0.04 0.07 -0.32 -0.04 2.34 2.09 2axhA1 GLU 26 HG3 0.03 -0.06 -0.24 -0.04 2.34 2.03 2axhA1 GLN 27 H -0.03 0.60 0.35 -0.55 8.47 8.84 2axhA1 GLN 27 HA -0.06 0.22 0.90 -0.75 4.36 4.67 2axhA1 GLN 27 HB2 -0.16 -0.07 -0.01 -0.04 2.15 1.87 2axhA1 GLN 27 HB3 -0.08 0.04 -0.10 -0.04 2.02 1.83 2axhA1 GLN 27 HG2 -0.07 0.07 -0.16 -0.04 2.40 2.20 2axhA1 GLN 27 HG3 -0.05 0.18 0.03 -0.04 2.39 2.50 2axhA1 GLN 27 HE21 -0.04 0.03 -0.04 -0.04 6.97 6.88 2axhA1 GLN 27 HE22 -0.04 0.27 0.04 -0.04 7.69 7.91 2axhA1 ASN 28 H -0.09 0.40 0.06 -0.55 8.53 8.36 2axhA1 ASN 28 HA -0.07 0.14 0.89 -0.75 4.76 4.96 2axhA1 ASN 28 HB2 -0.05 0.03 0.19 -0.04 2.88 3.01 2axhA1 ASN 28 HB3 -0.04 -0.01 0.01 -0.04 2.79 2.71 2axhA1 ASN 28 HD21 -0.03 -0.08 0.03 -0.04 7.03 6.91 2axhA1 ASN 28 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.67 2axhA1 LEU 29 H -0.22 0.13 -0.31 -0.55 8.37 7.42 2axhA1 LEU 29 HA -0.21 0.26 0.75 -0.75 4.35 4.39 2axhA1 LEU 29 HB2 -1.07 -0.06 -0.11 -0.04 1.64 0.36 2axhA1 LEU 29 HB3 -0.78 0.03 0.05 -0.04 1.64 0.91 2axhA1 LEU 29 HG -0.29 -0.07 -0.21 -0.04 1.64 1.03 2axhA1 LEU 29 HD13 -0.49 -0.02 -0.10 -0.04 0.93 0.28 2axhA1 LEU 29 HD23 -0.18 0.08 -0.05 -0.04 0.89 0.69 2axhA1 ASN 30 H -0.12 0.03 -0.16 -0.55 8.53 7.73 2axhA1 ASN 30 HA -0.04 0.03 0.24 -0.75 4.76 4.23 2axhA1 ASN 30 HB2 -0.04 -0.04 -0.18 -0.04 2.88 2.58 2axhA1 ASN 30 HB3 -0.02 0.18 -0.10 -0.04 2.79 2.80 2axhA1 ASN 30 HD21 -0.01 -0.05 0.03 -0.04 7.03 6.97 2axhA1 ASN 30 HD22 -0.01 0.03 0.03 -0.04 7.74 7.76 2axhA1 HIS 31 H -0.07 -0.09 -0.37 -0.55 8.41 7.34 2axhA1 HIS 31 HA -0.07 0.11 0.48 -0.75 4.63 4.39 2axhA1 HIS 31 HB2 -0.09 -0.03 -0.11 -0.04 3.26 3.00 2axhA1 HIS 31 HB3 -0.07 0.17 -0.07 -0.04 3.20 3.19 2axhA1 HIS 31 HD2 -0.12 0.18 -0.29 -0.04 6.97 6.69 2axhA1 HIS 31 HE1 -0.87 0.04 -0.09 -0.04 7.75 6.79 2axhA1 ASP 32 H -0.02 0.21 0.23 -0.55 8.40 8.27 2axhA1 ASP 32 HA -0.04 0.13 0.90 -0.75 4.63 4.86 2axhA1 ASP 32 HB2 -0.05 0.05 0.20 -0.04 2.71 2.87 2axhA1 ASP 32 HB3 -0.06 0.09 0.20 -0.04 2.70 2.89 2axhA1 ALA 33 H -0.06 0.28 0.07 -0.55 8.40 8.14 2axhA1 ALA 33 HA -0.23 0.48 0.72 -0.75 4.34 4.56 2axhA1 ALA 33 HB3 -0.08 -0.05 -0.01 -0.04 1.41 1.23 2axhA1 TYR 35 HA 0.19 -0.05 0.40 -0.75 4.56 4.34 2axhA1 TYR 35 HB2 0.01 -0.05 -0.16 -0.04 3.06 2.81 2axhA1 TYR 35 HB3 -0.27 -0.03 0.02 -0.04 2.98 2.65 2axhA1 TYR 35 HD2 -0.07 0.07 -0.40 -0.04 7.15 6.72 2axhA1 TYR 35 HE2 -0.14 -0.00 -0.28 -0.04 6.85 6.38 2axhA1 TRP 36 H 0.27 0.44 0.30 -0.55 7.97 8.44 2axhA1 TRP 36 HA 0.15 0.26 0.92 -0.75 4.62 5.19 2axhA1 TRP 36 HB2 0.07 -0.05 0.09 -0.04 3.23 3.31 2axhA1 TRP 36 HB3 -0.02 -0.06 0.01 -0.04 3.23 3.12 2axhA1 TRP 36 HD1 -0.72 -0.06 -0.19 -0.04 7.22 6.21 2axhA1 TRP 36 HE1 -0.24 0.59 0.15 -0.04 10.20 10.66 2axhA1 TRP 36 HE3 0.09 0.06 -0.06 -0.04 7.59 7.64 2axhA1 TRP 36 HZ2 -0.07 0.13 -0.19 -0.04 7.44 7.26 2axhA1 TRP 36 HZ3 0.01 -0.05 -0.41 -0.04 7.13 6.64 2axhA1 TRP 36 HH2 -0.06 -0.04 -0.07 -0.04 7.19 6.97 2axhA1 TYR 37 H 0.55 0.72 0.35 -0.55 8.29 9.35 2axhA1 TYR 37 HA 0.20 0.18 1.04 -0.75 4.56 5.23 2axhA1 TYR 37 HB2 0.19 0.01 -0.01 -0.04 3.06 3.21 2axhA1 TYR 37 HB3 0.13 -0.06 -0.06 -0.04 2.98 2.95 2axhA1 TYR 37 HD2 0.13 0.01 -0.41 -0.04 7.15 6.84 2axhA1 TYR 37 HE2 -0.02 0.01 -0.19 -0.04 6.85 6.60 2axhA1 ARG 38 H 0.23 0.64 0.37 -0.55 8.46 9.15 2axhA1 ARG 38 HA -0.05 0.29 1.00 -0.75 4.34 4.83 2axhA1 ARG 38 HB2 0.06 -0.01 -0.07 -0.04 1.90 1.83 2axhA1 ARG 38 HB3 0.06 -0.02 0.06 -0.04 1.80 1.86 2axhA1 ARG 38 HG2 -0.09 0.03 -0.25 -0.04 1.67 1.31 2axhA1 ARG 38 HG3 -0.61 0.02 -0.02 -0.04 1.67 1.01 2axhA1 ARG 38 HD2 0.01 -0.03 -0.09 -0.04 3.22 3.07 2axhA1 ARG 38 HD3 0.23 0.01 -0.08 -0.04 3.22 3.34 2axhA1 GLN 39 H 0.05 0.63 0.28 -0.55 8.47 8.89 2axhA1 GLN 39 HA 0.06 0.35 0.87 -0.75 4.36 4.89 2axhA1 GLN 39 HB2 0.22 -0.02 -0.07 -0.04 2.15 2.23 2axhA1 GLN 39 HB3 0.12 -0.04 0.14 -0.04 2.02 2.19 2axhA1 GLN 39 HG2 -0.03 -0.01 -0.29 -0.04 2.40 2.03 2axhA1 GLN 39 HG3 -0.01 -0.05 -0.38 -0.04 2.39 1.91 2axhA1 GLN 39 HE21 -0.14 0.03 -0.09 -0.04 6.97 6.74 2axhA1 GLN 39 HE22 -0.07 -0.09 -0.15 -0.04 7.69 7.34 2axhA1 ASP 40 H 0.03 0.63 0.18 -0.55 8.40 8.70 2axhA1 ASP 40 HA 0.02 0.24 0.93 -0.75 4.63 5.06 2axhA1 ASP 40 HB2 0.03 -0.05 0.11 -0.04 2.71 2.76 2axhA1 ASP 40 HB3 0.03 -0.03 0.06 -0.04 2.70 2.73 2axhA1 PRO 41 HA -0.00 0.07 0.32 -0.51 4.44 4.32 2axhA1 PRO 41 HB2 0.02 -0.02 0.04 -0.04 2.28 2.28 2axhA1 PRO 41 HB3 0.01 0.05 0.10 -0.04 2.02 2.14 2axhA1 PRO 41 HG2 0.03 0.05 0.11 -0.04 2.03 2.18 2axhA1 PRO 41 HG3 0.02 0.08 0.13 -0.04 2.03 2.21 2axhA1 PRO 41 HD2 0.02 0.06 0.20 -0.04 3.68 3.93 2axhA1 PRO 41 HD3 0.02 0.27 0.32 -0.04 3.65 4.22 2axhA1 GLY 42 H 0.01 -0.03 -0.51 -0.55 8.43 7.36 2axhA1 GLY 42 HA2 0.00 0.17 0.73 -0.51 4.01 4.41 2axhA1 GLY 42 HA3 0.01 -0.03 0.31 -0.51 4.01 3.79 2axhA1 GLN 43 H 0.02 0.06 0.09 -0.55 8.47 8.09 2axhA1 GLN 43 HA 0.00 0.17 0.68 -0.75 4.36 4.46 2axhA1 GLN 43 HB2 0.03 0.03 -0.00 -0.04 2.15 2.17 2axhA1 GLN 43 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 2axhA1 GLN 43 HG2 0.02 0.00 0.01 -0.04 2.40 2.39 2axhA1 GLN 43 HG3 0.01 -0.00 -0.11 -0.04 2.39 2.25 2axhA1 GLN 43 HE21 0.03 -0.00 -0.00 -0.04 6.97 6.96 2axhA1 GLN 43 HE22 0.03 0.01 -0.01 -0.04 7.69 7.69 2axhA1 GLY 44 H -0.00 0.27 -0.42 -0.55 8.43 7.73 2axhA1 GLY 44 HA2 -0.03 0.01 0.17 -0.51 4.01 3.66 2axhA1 GLY 44 HA3 -0.03 0.02 0.40 -0.51 4.01 3.88 2axhA1 LEU 45 H -0.05 0.09 0.18 -0.55 8.37 8.04 2axhA1 LEU 45 HA 0.05 0.11 0.51 -0.75 4.35 4.26 2axhA1 LEU 45 HB2 -0.14 0.00 0.12 -0.04 1.64 1.57 2axhA1 LEU 45 HB3 -0.21 -0.02 -0.13 -0.04 1.64 1.24 2axhA1 LEU 45 HG -0.12 -0.02 -0.04 -0.04 1.64 1.42 2axhA1 LEU 45 HD13 -0.41 0.01 -0.09 -0.04 0.93 0.39 2axhA1 LEU 45 HD23 0.07 0.00 -0.20 -0.04 0.89 0.71 2axhA1 ARG 46 H 0.20 0.42 0.31 -0.55 8.46 8.83 2axhA1 ARG 46 HA 0.18 0.10 0.81 -0.75 4.34 4.68 2axhA1 ARG 46 HB2 0.10 0.08 0.10 -0.04 1.90 2.14 2axhA1 ARG 46 HB3 0.10 -0.03 -0.04 -0.04 1.80 1.79 2axhA1 ARG 46 HG2 0.07 0.05 0.05 -0.04 1.67 1.80 2axhA1 ARG 46 HG3 0.06 0.09 -0.39 -0.04 1.67 1.39 2axhA1 ARG 46 HD2 0.06 -0.04 -0.02 -0.04 3.22 3.17 2axhA1 ARG 46 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.19 2axhA1 LEU 47 H 0.20 0.13 0.13 -0.55 8.37 8.28 2axhA1 LEU 47 HA -0.14 0.16 0.53 -0.75 4.35 4.14 2axhA1 LEU 47 HB2 0.05 0.02 0.07 -0.04 1.64 1.74 2axhA1 LEU 47 HB3 0.04 -0.09 0.10 -0.04 1.64 1.64 2axhA1 LEU 47 HG 0.03 -0.03 -0.46 -0.04 1.64 1.14 2axhA1 LEU 47 HD13 -0.27 0.08 -0.05 -0.04 0.93 0.65 2axhA1 LEU 47 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.74 2axhA1 ILE 48 H 0.02 0.83 0.44 -0.55 8.25 8.99 2axhA1 ILE 48 HA -0.03 0.00 0.61 -0.75 4.18 4.01 2axhA1 ILE 48 HB 0.08 -0.02 0.07 -0.04 1.89 1.98 2axhA1 ILE 48 HG12 -0.08 0.01 -0.20 -0.04 1.49 1.18 2axhA1 ILE 48 HG13 0.09 0.03 -0.17 -0.04 1.21 1.12 2axhA1 ILE 48 HG23 -0.25 0.01 -0.23 -0.04 0.93 0.41 2axhA1 ILE 48 HD13 -0.17 -0.00 -0.29 -0.04 0.88 0.38 2axhA1 TYR 49 H 0.25 0.33 0.29 -0.55 8.29 8.62 2axhA1 TYR 49 HA 0.20 0.21 0.71 -0.75 4.56 4.93 2axhA1 TYR 49 HB2 0.06 -0.03 -0.12 -0.04 3.06 2.93 2axhA1 TYR 49 HB3 0.34 0.06 -0.18 -0.04 2.98 3.16 2axhA1 TYR 49 HD2 0.11 -0.03 -0.31 -0.04 7.15 6.87 2axhA1 TYR 49 HE2 0.18 0.12 -0.14 -0.04 6.85 6.96 2axhA1 TYR 50 H 0.48 0.42 0.20 -0.55 8.29 8.84 2axhA1 TYR 50 HA 0.00 0.16 0.79 -0.75 4.56 4.75 2axhA1 TYR 50 HB2 0.09 0.04 -0.04 -0.04 3.06 3.12 2axhA1 TYR 50 HB3 0.09 0.09 -0.10 -0.04 2.98 3.02 2axhA1 TYR 50 HD2 -0.27 0.07 -0.05 -0.04 7.15 6.86 2axhA1 TYR 50 HE2 -0.07 -0.01 -0.11 -0.04 6.85 6.62 2axhA1 SER 51 H -0.43 0.33 0.19 -0.55 8.46 8.00 2axhA1 SER 51 HA -0.42 0.01 0.81 -0.75 4.49 4.14 2axhA1 SER 51 HB2 -0.32 0.00 -0.02 -0.04 3.95 3.57 2axhA1 SER 51 HB3 -1.13 0.01 0.06 -0.04 3.93 2.83 2axhA1 GLN 52 H -0.42 0.08 0.08 -0.55 8.47 7.67 2axhA1 GLN 52 HA -0.20 0.13 0.73 -0.75 4.36 4.27 2axhA1 GLN 52 HB2 -0.10 0.02 -0.02 -0.04 2.15 2.01 2axhA1 GLN 52 HB3 -0.10 -0.04 0.03 -0.04 2.02 1.87 2axhA1 GLN 52 HG2 -0.38 -0.07 0.07 -0.04 2.40 1.98 2axhA1 GLN 52 HG3 -0.16 0.04 -0.03 -0.04 2.39 2.20 2axhA1 GLN 52 HE21 0.05 0.00 -0.03 -0.04 6.97 6.95 2axhA1 GLN 52 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 2axhA1 ILE 53 H -0.17 0.17 0.11 -0.55 8.25 7.81 2axhA1 ILE 53 HA -0.09 0.22 0.52 -0.75 4.18 4.08 2axhA1 ILE 53 HB -0.05 -0.06 0.16 -0.04 1.89 1.89 2axhA1 ILE 53 HG12 -0.06 0.28 -0.32 -0.04 1.49 1.36 2axhA1 ILE 53 HG13 -0.06 -0.03 -0.07 -0.04 1.21 1.01 2axhA1 ILE 53 HG23 -0.06 -0.02 -0.24 -0.04 0.93 0.57 2axhA1 ILE 53 HD13 -0.10 -0.04 -0.07 -0.04 0.88 0.62 2axhA1 VAL 54 H -0.04 0.09 0.12 -0.55 8.24 7.85 2axhA1 VAL 54 HA -0.01 0.17 0.36 -0.75 4.13 3.89 2axhA1 VAL 54 HB -0.02 -0.07 0.10 -0.04 2.12 2.09 2axhA1 VAL 54 HG13 0.01 0.07 -0.09 -0.04 0.97 0.91 2axhA1 VAL 54 HG23 -0.02 -0.01 -0.06 -0.04 0.95 0.83 2axhA1 ASN 55 H 0.06 0.44 0.21 -0.55 8.53 8.69 2axhA1 ASN 55 HA 0.13 -0.13 0.27 -0.75 4.76 4.28 2axhA1 ASN 55 HB2 -0.01 0.25 -0.19 -0.04 2.88 2.89 2axhA1 ASN 55 HB3 -0.01 -0.05 0.17 -0.04 2.79 2.86 2axhA1 ASN 55 HD21 0.04 -0.02 0.00 -0.04 7.03 7.01 2axhA1 ASN 55 HD22 0.07 -0.02 0.04 -0.04 7.74 7.79 2axhA1 ASP 56 H -0.00 0.48 -0.24 -0.55 8.40 8.09 2axhA1 ASP 56 HA -0.33 0.20 1.09 -0.75 4.63 4.84 2axhA1 ASP 56 HB2 -0.13 0.04 -0.07 -0.04 2.71 2.50 2axhA1 ASP 56 HB3 -0.12 0.02 0.05 -0.04 2.70 2.61 2axhA1 PHE 57 H -0.50 0.23 0.14 -0.55 8.34 7.65 2axhA1 PHE 57 HA -0.05 0.27 0.83 -0.75 4.62 4.92 2axhA1 PHE 57 HB2 0.32 -0.03 -0.14 -0.04 3.15 3.26 2axhA1 PHE 57 HB3 0.24 0.09 -0.10 -0.04 3.06 3.24 2axhA1 PHE 57 HD2 0.13 0.02 -0.38 -0.04 7.28 7.02 2axhA1 PHE 57 HE2 0.02 -0.06 -0.06 -0.04 7.38 7.23 2axhA1 PHE 57 HZ -0.01 -0.02 0.02 -0.04 7.32 7.26 2axhA1 GLN 58 H 0.04 0.63 0.28 -0.55 8.47 8.87 2axhA1 GLN 58 HA 0.11 0.09 0.90 -0.75 4.36 4.71 2axhA1 GLN 58 HB2 0.31 -0.01 0.10 -0.04 2.15 2.50 2axhA1 GLN 58 HB3 0.14 0.05 0.06 -0.04 2.02 2.22 2axhA1 GLN 58 HG2 -0.31 -0.05 -0.07 -0.04 2.40 1.93 2axhA1 GLN 58 HG3 -0.03 0.01 -0.04 -0.04 2.39 2.28 2axhA1 GLN 58 HE21 -0.09 0.03 -0.07 -0.04 6.97 6.80 2axhA1 GLN 58 HE22 -0.15 -0.05 -0.10 -0.04 7.69 7.35 2axhA1 LYS 59 H 0.09 0.10 0.17 -0.55 8.42 8.23 2axhA1 LYS 59 HA -0.55 0.08 0.49 -0.75 4.32 3.58 2axhA1 LYS 59 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.83 2axhA1 LYS 59 HB3 -0.21 0.06 0.16 -0.04 1.79 1.76 2axhA1 LYS 59 HG2 -0.03 0.03 0.07 -0.04 1.46 1.48 2axhA1 LYS 59 HG3 0.12 -0.02 0.13 -0.04 1.46 1.65 2axhA1 LYS 59 HD2 0.04 -0.02 0.03 -0.04 1.69 1.70 2axhA1 LYS 59 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2axhA1 LYS 59 HE2 0.31 0.03 0.04 -0.04 2.99 3.34 2axhA1 LYS 59 HE3 0.16 -0.02 0.04 -0.04 2.99 3.13 2axhA1 GLY 60 H -0.28 0.34 0.30 -0.55 8.43 8.24 2axhA1 GLY 60 HA2 0.01 0.16 0.75 -0.51 4.01 4.42 2axhA1 GLY 60 HA3 -0.02 0.15 0.13 -0.51 4.01 3.75 2axhA1 ASP 61 H 0.02 0.18 0.16 -0.55 8.40 8.22 2axhA1 ASP 61 HA 0.02 0.10 0.44 -0.75 4.63 4.43 2axhA1 ASP 61 HB2 0.04 0.02 0.12 -0.04 2.71 2.84 2axhA1 ASP 61 HB3 0.03 0.01 0.11 -0.04 2.70 2.81 2axhA1 ILE 62 H 0.02 0.21 -0.30 -0.55 8.25 7.63 2axhA1 ILE 62 HA 0.07 0.24 1.03 -0.75 4.18 4.76 2axhA1 ILE 62 HB 0.15 0.01 0.17 -0.04 1.89 2.18 2axhA1 ILE 62 HG12 0.06 0.03 -0.10 -0.04 1.49 1.44 2axhA1 ILE 62 HG13 0.05 0.00 -0.19 -0.04 1.21 1.03 2axhA1 ILE 62 HG23 0.07 -0.01 -0.15 -0.04 0.93 0.80 2axhA1 ILE 62 HD13 0.09 0.02 -0.12 -0.04 0.88 0.83 2axhA1 ALA 63 H -0.02 0.38 -0.15 -0.55 8.40 8.06 2axhA1 ALA 63 HA 0.10 0.08 0.39 -0.75 4.34 4.15 2axhA1 ALA 63 HB3 -0.41 0.03 0.20 -0.04 1.41 1.19 2axhA1 GLU 64 H 0.12 0.06 -0.83 -0.55 8.60 7.40 2axhA1 GLU 64 HA 0.07 0.03 0.51 -0.75 4.29 4.15 2axhA1 GLU 64 HB2 0.07 0.02 0.05 -0.04 2.09 2.19 2axhA1 GLU 64 HB3 0.03 0.02 -0.04 -0.04 1.99 1.95 2axhA1 GLU 64 HG2 0.04 -0.01 -0.03 -0.04 2.34 2.30 2axhA1 GLU 64 HG3 0.03 0.03 -0.00 -0.04 2.34 2.36 2axhA1 GLY 65 H 0.02 0.18 0.21 -0.55 8.43 8.28 2axhA1 GLY 65 HA2 -0.11 -0.07 0.28 -0.51 4.01 3.60 2axhA1 GLY 65 HA3 -0.26 0.15 0.65 -0.51 4.01 4.04 2axhA1 TYR 66 H 0.18 0.39 -0.21 -0.55 8.29 8.10 2axhA1 TYR 66 HA -0.09 0.27 1.19 -0.75 4.56 5.19 2axhA1 TYR 66 HB2 0.18 -0.01 -0.10 -0.04 3.06 3.08 2axhA1 TYR 66 HB3 -0.11 0.01 0.02 -0.04 2.98 2.86 2axhA1 TYR 66 HD2 -0.10 0.01 -0.22 -0.04 7.15 6.80 2axhA1 TYR 66 HE2 -0.03 0.05 -0.06 -0.04 6.85 6.77 2axhA1 SER 67 H -0.11 0.52 0.38 -0.55 8.46 8.71 2axhA1 SER 67 HA -0.34 0.15 0.80 -0.75 4.49 4.35 2axhA1 SER 67 HB2 -0.21 0.03 0.07 -0.04 3.95 3.80 2axhA1 SER 67 HB3 -0.10 0.01 -0.15 -0.04 3.93 3.65 2axhA1 VAL 68 H -0.82 0.25 0.20 -0.55 8.24 7.32 2axhA1 VAL 68 HA -0.54 0.39 0.93 -0.75 4.13 4.15 2axhA1 VAL 68 HB -0.88 0.09 -0.05 -0.04 2.12 1.24 2axhA1 VAL 68 HG13 -0.76 -0.01 -0.27 -0.04 0.97 -0.11 2axhA1 VAL 68 HG23 -1.08 -0.03 -0.22 -0.04 0.95 -0.42 2axhA1 SER 69 H -0.32 0.49 0.22 -0.55 8.46 8.30 2axhA1 SER 69 HA -0.28 0.13 0.64 -0.75 4.49 4.22 2axhA1 SER 69 HB2 -0.04 -0.06 0.10 -0.04 3.95 3.91 2axhA1 SER 69 HB3 -0.17 0.05 -0.21 -0.04 3.93 3.57 2axhA1 ARG 70 H 0.14 0.11 0.03 -0.55 8.46 8.19 2axhA1 ARG 70 HA 0.16 0.40 0.80 -0.75 4.34 4.94 2axhA1 ARG 70 HB2 0.27 0.13 -0.21 -0.04 1.90 2.04 2axhA1 ARG 70 HB3 0.18 -0.21 0.11 -0.04 1.80 1.84 2axhA1 ARG 70 HG2 -0.05 0.10 -0.14 -0.04 1.67 1.54 2axhA1 ARG 70 HG3 0.02 -0.18 0.05 -0.04 1.67 1.53 2axhA1 ARG 70 HD2 0.10 0.31 0.18 -0.04 3.22 3.77 2axhA1 ARG 70 HD3 -0.07 -0.05 -0.01 -0.04 3.22 3.05 2axhA1 GLU 71 H 0.05 0.13 0.03 -0.55 8.60 8.27 2axhA1 GLU 71 HA 0.04 0.04 0.43 -0.75 4.29 4.05 2axhA1 GLU 71 HB2 0.02 -0.01 0.07 -0.04 2.09 2.13 2axhA1 GLU 71 HB3 0.02 0.02 0.03 -0.04 1.99 2.03 2axhA1 GLU 71 HG2 0.02 -0.03 0.07 -0.04 2.34 2.35 2axhA1 GLU 71 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2axhA1 LYS 72 H 0.04 0.15 -0.17 -0.55 8.42 7.89 2axhA1 LYS 72 HA 0.01 0.24 0.98 -0.75 4.32 4.79 2axhA1 LYS 72 HB2 0.02 -0.04 0.04 -0.04 1.87 1.84 2axhA1 LYS 72 HB3 0.00 -0.09 0.13 -0.04 1.79 1.80 2axhA1 LYS 72 HG2 0.01 0.15 -0.12 -0.04 1.46 1.46 2axhA1 LYS 72 HG3 0.01 -0.07 -0.22 -0.04 1.46 1.14 2axhA1 LYS 72 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 2axhA1 LYS 72 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 2axhA1 LYS 72 HE2 0.00 0.03 -0.02 -0.04 2.99 2.96 2axhA1 LYS 72 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 2axhA1 LYS 73 H -0.01 0.12 0.18 -0.55 8.42 8.15 2axhA1 LYS 73 HA -0.03 0.17 0.42 -0.75 4.32 4.13 2axhA1 LYS 73 HB2 -0.02 -0.05 0.15 -0.04 1.87 1.92 2axhA1 LYS 73 HB3 -0.02 -0.07 0.12 -0.04 1.79 1.78 2axhA1 LYS 73 HG2 -0.03 0.05 -0.12 -0.04 1.46 1.32 2axhA1 LYS 73 HG3 -0.03 0.07 0.11 -0.04 1.46 1.57 2axhA1 LYS 73 HD2 -0.02 -0.08 0.02 -0.04 1.69 1.57 2axhA1 LYS 73 HD3 -0.02 -0.08 -0.02 -0.04 1.68 1.52 2axhA1 LYS 73 HE2 -0.01 0.01 -0.46 -0.04 2.99 2.49 2axhA1 LYS 73 HE3 -0.02 0.03 -0.28 -0.04 2.99 2.68 2axhA1 GLU 74 H -0.00 -0.07 -0.11 -0.55 8.60 7.87 2axhA1 GLU 74 HA -0.02 0.21 0.56 -0.75 4.29 4.28 2axhA1 GLU 74 HB2 -0.00 -0.06 0.03 -0.04 2.09 2.02 2axhA1 GLU 74 HB3 -0.02 0.02 0.10 -0.04 1.99 2.05 2axhA1 GLU 74 HG2 -0.02 -0.00 0.04 -0.04 2.34 2.32 2axhA1 GLU 74 HG3 -0.03 0.07 0.08 -0.04 2.34 2.42 2axhA1 SER 75 H 0.03 0.03 -0.22 -0.55 8.46 7.76 2axhA1 SER 75 HA 0.07 0.44 1.18 -0.75 4.49 5.43 2axhA1 SER 75 HB2 0.04 -0.03 -0.08 -0.04 3.95 3.84 2axhA1 SER 75 HB3 0.04 -0.13 0.03 -0.04 3.93 3.83 2axhA1 PHE 76 H 0.20 0.49 0.14 -0.55 8.34 8.61 2axhA1 PHE 76 HA 0.04 0.25 0.81 -0.75 4.62 4.96 2axhA1 PHE 76 HB2 0.00 0.06 -0.22 -0.04 3.15 2.96 2axhA1 PHE 76 HB3 0.03 0.01 0.10 -0.04 3.06 3.16 2axhA1 PHE 76 HD2 -0.01 0.17 -0.02 -0.04 7.28 7.38 2axhA1 PHE 76 HE2 0.10 -0.04 -0.29 -0.04 7.38 7.12 2axhA1 PHE 76 HZ 0.16 -0.12 -0.41 -0.04 7.32 6.90 2axhA1 PRO 77 HA 0.07 0.20 0.58 -0.51 4.44 4.77 2axhA1 PRO 77 HB2 -0.11 0.02 -0.16 -0.04 2.28 2.00 2axhA1 PRO 77 HB3 -0.01 -0.06 -0.01 -0.04 2.02 1.90 2axhA1 PRO 77 HG2 -0.13 -0.05 0.09 -0.04 2.03 1.90 2axhA1 PRO 77 HG3 -0.04 -0.02 -0.03 -0.04 2.03 1.89 2axhA1 PRO 77 HD2 0.06 0.40 0.10 -0.04 3.68 4.19 2axhA1 PRO 77 HD3 0.06 0.00 -0.14 -0.04 3.65 3.53 2axhA1 LEU 78 H -0.32 0.52 0.32 -0.55 8.37 8.34 2axhA1 LEU 78 HA -0.65 0.21 0.90 -0.75 4.35 4.06 2axhA1 LEU 78 HB2 -2.33 0.05 0.02 -0.04 1.64 -0.66 2axhA1 LEU 78 HB3 -1.75 0.00 0.19 -0.04 1.64 0.03 2axhA1 LEU 78 HG -0.73 -0.02 -0.38 -0.04 1.64 0.48 2axhA1 LEU 78 HD13 -0.55 0.01 -0.09 -0.04 0.93 0.27 2axhA1 LEU 78 HD23 -1.42 -0.01 -0.10 -0.04 0.89 -0.68 2axhA1 THR 79 H -0.35 0.78 0.38 -0.55 8.28 8.54 2axhA1 THR 79 HA -0.24 0.23 1.17 -0.75 4.39 4.80 2axhA1 THR 79 HB -0.19 -0.04 0.09 -0.04 4.32 4.14 2axhA1 THR 79 HG23 -0.12 -0.02 -0.32 -0.04 1.22 0.73 2axhA1 VAL 80 H -0.18 0.85 0.34 -0.55 8.24 8.70 2axhA1 VAL 80 HA -0.13 0.13 0.89 -0.75 4.13 4.27 2axhA1 VAL 80 HB -0.14 -0.03 0.21 -0.04 2.12 2.13 2axhA1 VAL 80 HG13 -0.12 0.03 -0.10 -0.04 0.97 0.74 2axhA1 VAL 80 HG23 -0.25 -0.00 -0.13 -0.04 0.95 0.53 2axhA1 THR 81 H -0.17 0.49 0.26 -0.55 8.28 8.31 2axhA1 THR 81 HA -0.09 0.05 0.53 -0.75 4.39 4.13 2axhA1 THR 81 HB -0.07 -0.11 0.10 -0.04 4.32 4.20 2axhA1 THR 81 HG23 -0.08 0.04 -0.07 -0.04 1.22 1.06 2axhA1 SER 82 H -0.05 0.10 -0.01 -0.55 8.46 7.95 2axhA1 SER 82 HA -0.04 0.10 0.28 -0.75 4.49 4.08 2axhA1 SER 82 HB2 -0.03 -0.02 -0.07 -0.04 3.95 3.79 2axhA1 SER 82 HB3 -0.02 -0.07 0.01 -0.04 3.93 3.81 2axhA1 ALA 83 H -0.06 -0.07 -0.38 -0.55 8.40 7.34 2axhA1 ALA 83 HA -0.04 0.03 0.30 -0.75 4.34 3.88 2axhA1 ALA 83 HB3 -0.05 -0.02 0.02 -0.04 1.41 1.31 2axhA1 GLN 84 H -0.15 0.22 -0.25 -0.55 8.47 7.75 2axhA1 GLN 84 HA -0.17 -0.04 0.39 -0.75 4.36 3.79 2axhA1 GLN 84 HB2 -0.51 -0.00 0.11 -0.04 2.15 1.71 2axhA1 GLN 84 HB3 -0.20 0.28 0.07 -0.04 2.02 2.13 2axhA1 GLN 84 HG2 -0.18 0.00 -0.07 -0.04 2.40 2.12 2axhA1 GLN 84 HG3 -0.07 -0.11 -0.29 -0.04 2.39 1.87 2axhA1 GLN 84 HE21 -0.20 0.12 0.07 -0.04 6.97 6.92 2axhA1 GLN 84 HE22 -0.69 -0.03 0.08 -0.04 7.69 7.01 2axhA1 LYS 85 H -0.05 0.06 0.13 -0.55 8.42 8.00 2axhA1 LYS 85 HA -0.01 0.28 0.92 -0.75 4.32 4.75 2axhA1 LYS 85 HB2 0.00 -0.07 0.10 -0.04 1.87 1.87 2axhA1 LYS 85 HB3 0.01 -0.06 0.19 -0.04 1.79 1.89 2axhA1 LYS 85 HG2 -0.01 0.02 -0.07 -0.04 1.46 1.35 2axhA1 LYS 85 HG3 -0.02 0.41 -0.24 -0.04 1.46 1.56 2axhA1 LYS 85 HD2 0.00 -0.07 0.01 -0.04 1.69 1.60 2axhA1 LYS 85 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 2axhA1 LYS 85 HE2 -0.01 0.04 0.00 -0.04 2.99 2.98 2axhA1 LYS 85 HE3 0.00 -0.03 0.02 -0.04 2.99 2.94 2axhA1 ASN 86 H 0.02 0.09 -0.10 -0.55 8.53 8.00 2axhA1 ASN 86 HA 0.06 0.14 0.61 -0.75 4.76 4.81 2axhA1 ASN 86 HB2 0.11 -0.03 0.04 -0.04 2.88 2.96 2axhA1 ASN 86 HB3 0.13 0.00 -0.09 -0.04 2.79 2.79 2axhA1 ASN 86 HD21 0.07 -0.01 0.00 -0.04 7.03 7.05 2axhA1 ASN 86 HD22 0.09 -0.02 -0.01 -0.04 7.74 7.76 2axhA1 PRO 87 HA 0.06 0.06 0.43 -0.51 4.44 4.49 2axhA1 PRO 87 HB2 0.07 0.04 0.07 -0.04 2.28 2.41 2axhA1 PRO 87 HB3 0.05 0.00 0.16 -0.04 2.02 2.20 2axhA1 PRO 87 HG2 0.06 0.02 0.20 -0.04 2.03 2.27 2axhA1 PRO 87 HG3 0.05 0.02 0.14 -0.04 2.03 2.21 2axhA1 PRO 87 HD2 0.06 0.05 0.21 -0.04 3.68 3.96 2axhA1 PRO 87 HD3 0.05 0.16 0.27 -0.04 3.65 4.09 2axhA1 THR 88 H 0.08 0.17 -0.08 -0.55 8.28 7.91 2axhA1 THR 88 HA 0.12 0.24 0.54 -0.75 4.39 4.54 2axhA1 THR 88 HB 0.10 -0.09 -0.10 -0.04 4.32 4.19 2axhA1 THR 88 HG23 0.13 0.02 -0.24 -0.04 1.22 1.08 2axhA1 ALA 89 H 0.11 0.46 0.27 -0.55 8.40 8.70 2axhA1 ALA 89 HA 0.02 0.22 0.89 -0.75 4.34 4.72 2axhA1 ALA 89 HB3 -0.19 -0.01 -0.03 -0.04 1.41 1.13 2axhA1 PHE 90 H -0.01 0.28 0.27 -0.55 8.34 8.32 2axhA1 PHE 90 HA -0.05 0.30 1.08 -0.75 4.62 5.19 2axhA1 PHE 90 HB2 -0.04 0.02 0.01 -0.04 3.15 3.11 2axhA1 PHE 90 HB3 -0.07 -0.05 0.20 -0.04 3.06 3.10 2axhA1 PHE 90 HD2 -0.03 -0.07 -0.20 -0.04 7.28 6.93 2axhA1 PHE 90 HE2 -0.05 0.03 -0.18 -0.04 7.38 7.14 2axhA1 PHE 90 HZ -0.03 0.15 -0.09 -0.04 7.32 7.31 2axhA1 TYR 91 H -0.29 0.99 0.43 -0.55 8.29 8.87 2axhA1 TYR 91 HA 0.07 0.27 1.13 -0.75 4.56 5.27 2axhA1 TYR 91 HB2 -0.04 0.00 0.10 -0.04 3.06 3.08 2axhA1 TYR 91 HB3 0.17 0.01 0.01 -0.04 2.98 3.12 2axhA1 TYR 91 HD2 -0.07 0.09 -0.08 -0.04 7.15 7.04 2axhA1 TYR 91 HE2 -0.09 0.01 -0.11 -0.04 6.85 6.62 2axhA1 LEU 92 H 0.39 0.56 0.26 -0.55 8.37 9.04 2axhA1 LEU 92 HA 0.01 0.09 1.00 -0.75 4.35 4.69 2axhA1 LEU 92 HB2 0.21 0.01 -0.25 -0.04 1.64 1.57 2axhA1 LEU 92 HB3 0.28 -0.08 -0.02 -0.04 1.64 1.77 2axhA1 LEU 92 HG 0.17 -0.00 -0.14 -0.04 1.64 1.63 2axhA1 LEU 92 HD13 0.42 -0.00 -0.41 -0.04 0.93 0.90 2axhA1 LEU 92 HD23 0.12 0.00 -0.04 -0.04 0.89 0.94 2axhA1 CYS 93 H -0.22 0.07 0.18 -0.55 8.50 7.98 2axhA1 CYS 93 HA -0.79 0.37 1.03 -0.75 4.58 4.43 2axhA1 CYS 93 HB2 -1.87 -0.03 0.06 -0.04 2.97 1.10 2axhA1 CYS 93 HB3 -0.49 -0.13 0.07 -0.04 2.97 2.38 2axhA1 ALA 94 H -0.15 0.78 0.38 -0.55 8.40 8.87 2axhA1 ALA 94 HA -0.09 0.15 0.82 -0.75 4.34 4.46 2axhA1 ALA 94 HB3 -0.14 -0.05 -0.16 -0.04 1.41 1.02 2axhA1 SER 95 H 0.00 0.47 0.41 -0.55 8.46 8.80 2axhA1 SER 95 HA 0.15 0.42 1.10 -0.75 4.49 5.41 2axhA1 SER 95 HB2 0.15 0.02 0.01 -0.04 3.95 4.09 2axhA1 SER 95 HB3 0.02 0.05 -0.20 -0.04 3.93 3.76 2axhA1 SER 96 H 0.06 0.68 0.23 -0.55 8.46 8.88 2axhA1 SER 96 HA -0.34 0.24 0.74 -0.75 4.49 4.37 2axhA1 SER 96 HB2 -0.02 -0.12 -0.07 -0.04 3.95 3.69 2axhA1 SER 96 HB3 0.08 0.01 -0.42 -0.04 3.93 3.55 2axhA1 ILE 97 H -0.33 0.25 0.19 -0.55 8.25 7.81 2axhA1 ILE 97 HA -0.25 0.06 0.47 -0.75 4.18 3.71 2axhA1 ILE 97 HB -0.09 0.03 0.15 -0.04 1.89 1.94 2axhA1 ILE 97 HG12 -0.22 0.00 0.16 -0.04 1.49 1.39 2axhA1 ILE 97 HG13 -0.08 0.01 0.07 -0.04 1.21 1.18 2axhA1 ILE 97 HG23 -0.05 0.01 -0.00 -0.04 0.93 0.84 2axhA1 ILE 97 HD13 -0.15 0.01 0.04 -0.04 0.88 0.73 2axhA1 GLY 98 H -0.04 0.08 -0.31 -0.55 8.43 7.61 2axhA1 GLY 98 HA2 0.01 0.01 0.19 -0.51 4.01 3.72 2axhA1 GLY 98 HA3 -0.01 0.21 0.75 -0.51 4.01 4.44 2axhA1 GLN 99 H 0.07 0.13 0.02 -0.55 8.47 8.14 2axhA1 GLN 99 HA 0.08 0.02 0.23 -0.75 4.36 3.93 2axhA1 GLN 99 HB2 0.02 0.25 -0.06 -0.04 2.15 2.32 2axhA1 GLN 99 HB3 0.03 -0.00 0.09 -0.04 2.02 2.10 2axhA1 GLN 99 HG2 0.03 -0.01 -0.01 -0.04 2.40 2.37 2axhA1 GLN 99 HG3 0.03 -0.07 -0.13 -0.04 2.39 2.18 2axhA1 GLN 99 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 2axhA1 GLN 99 HE22 0.01 -0.02 -0.03 -0.04 7.69 7.61 2axhA1 ASN 101 HA 0.00 -0.04 0.30 -0.75 4.76 4.27 2axhA1 ASN 101 HB2 -0.03 -0.26 0.19 -0.04 2.88 2.74 2axhA1 ASN 101 HB3 -0.01 0.02 0.04 -0.04 2.79 2.79 2axhA1 ASN 101 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 2axhA1 ASN 101 HD22 -0.00 -0.01 0.08 -0.04 7.74 7.76 2axhA1 GLU 102 H 0.01 0.06 0.05 -0.55 8.60 8.18 2axhA1 GLU 102 HA 0.01 0.03 0.49 -0.75 4.29 4.07 2axhA1 GLU 102 HB2 0.04 0.20 -0.02 -0.04 2.09 2.28 2axhA1 GLU 102 HB3 0.12 -0.10 -0.03 -0.04 1.99 1.94 2axhA1 GLU 102 HG2 -0.01 0.12 -0.34 -0.04 2.34 2.07 2axhA1 GLU 102 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.32 2axhA1 GLN 103 H -0.04 0.13 0.10 -0.55 8.47 8.11 2axhA1 GLN 103 HA -0.04 0.23 0.65 -0.75 4.36 4.45 2axhA1 GLN 103 HB2 -0.33 -0.03 0.00 -0.04 2.15 1.76 2axhA1 GLN 103 HB3 -0.64 0.06 -0.13 -0.04 2.02 1.28 2axhA1 GLN 103 HG2 -0.21 -0.02 -0.23 -0.04 2.40 1.90 2axhA1 GLN 103 HG3 -0.15 -0.02 -0.05 -0.04 2.39 2.12 2axhA1 GLN 103 HE21 -0.54 -0.02 -0.13 -0.04 6.97 6.24 2axhA1 GLN 103 HE22 -0.31 0.02 -0.11 -0.04 7.69 7.25 2axhA1 TYR 104 H 0.04 0.80 0.44 -0.55 8.29 9.02 2axhA1 TYR 104 HA -0.12 0.10 0.83 -0.75 4.56 4.62 2axhA1 TYR 104 HB2 0.02 0.04 0.17 -0.04 3.06 3.25 2axhA1 TYR 104 HB3 -0.02 -0.00 -0.01 -0.04 2.98 2.91 2axhA1 TYR 104 HD2 0.00 0.02 -0.13 -0.04 7.15 7.01 2axhA1 TYR 104 HE2 0.02 -0.01 -0.05 -0.04 6.85 6.76 2axhA1 PHE 105 H 0.19 0.15 0.15 -0.55 8.34 8.28 2axhA1 PHE 105 HA 0.03 0.29 1.19 -0.75 4.62 5.37 2axhA1 PHE 105 HB2 -0.02 0.00 0.04 -0.04 3.15 3.13 2axhA1 PHE 105 HB3 -0.01 0.05 0.03 -0.04 3.06 3.09 2axhA1 PHE 105 HD2 -0.07 0.01 -0.09 -0.04 7.28 7.08 2axhA1 PHE 105 HE2 -0.21 0.02 -0.11 -0.04 7.38 7.05 2axhA1 PHE 105 HZ -0.16 -0.04 -0.10 -0.04 7.32 6.98 2axhA1 GLY 106 H 0.06 0.68 0.32 -0.55 8.43 8.95 2axhA1 GLY 106 HA2 0.03 0.11 0.51 -0.51 4.01 4.14 2axhA1 GLY 106 HA3 -0.02 -0.06 0.33 -0.51 4.01 3.75 2axhA1 PRO 107 HA 0.06 0.11 0.53 -0.51 4.44 4.62 2axhA1 PRO 107 HB2 -0.00 0.06 0.11 -0.04 2.28 2.40 2axhA1 PRO 107 HB3 0.02 -0.02 0.13 -0.04 2.02 2.10 2axhA1 PRO 107 HG2 -0.03 0.22 0.00 -0.04 2.03 2.18 2axhA1 PRO 107 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.06 2axhA1 PRO 107 HD2 -0.01 -0.02 0.17 -0.04 3.68 3.78 2axhA1 PRO 107 HD3 0.01 0.17 0.20 -0.04 3.65 4.00 2axhA1 GLY 108 H -0.02 -0.11 -0.33 -0.55 8.43 7.43 2axhA1 GLY 108 HA2 -0.24 0.07 0.47 -0.51 4.01 3.80 2axhA1 GLY 108 HA3 -0.07 0.10 0.49 -0.51 4.01 4.02 2axhA1 THR 109 H -0.75 0.50 0.31 -0.55 8.28 7.80 2axhA1 THR 109 HA -0.28 0.27 0.75 -0.75 4.39 4.38 2axhA1 THR 109 HB -0.02 -0.13 -0.01 -0.04 4.32 4.13 2axhA1 THR 109 HG23 -0.10 -0.02 -0.41 -0.04 1.22 0.65 2axhA1 ARG 110 H -0.24 0.70 0.26 -0.55 8.46 8.63 2axhA1 ARG 110 HA 0.08 0.15 1.12 -0.75 4.34 4.94 2axhA1 ARG 110 HB2 0.16 0.02 0.12 -0.04 1.90 2.17 2axhA1 ARG 110 HB3 0.20 -0.05 0.20 -0.04 1.80 2.11 2axhA1 ARG 110 HG2 0.17 0.13 -0.14 -0.04 1.67 1.79 2axhA1 ARG 110 HG3 0.24 -0.05 -0.09 -0.04 1.67 1.72 2axhA1 ARG 110 HD2 0.28 -0.03 -0.10 -0.04 3.22 3.32 2axhA1 ARG 110 HD3 0.18 -0.03 -0.13 -0.04 3.22 3.20 2axhA1 LEU 111 H 0.14 0.71 0.31 -0.55 8.37 8.98 2axhA1 LEU 111 HA 0.06 0.16 0.84 -0.75 4.35 4.66 2axhA1 LEU 111 HB2 0.17 -0.02 -0.09 -0.04 1.64 1.65 2axhA1 LEU 111 HB3 0.36 -0.09 0.13 -0.04 1.64 2.00 2axhA1 LEU 111 HG 0.13 0.02 -0.36 -0.04 1.64 1.39 2axhA1 LEU 111 HD13 0.03 0.04 -0.32 -0.04 0.93 0.64 2axhA1 LEU 111 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 2axhA1 THR 112 H 0.15 0.66 0.28 -0.55 8.28 8.82 2axhA1 THR 112 HA 0.17 0.07 0.87 -0.75 4.39 4.75 2axhA1 THR 112 HB 0.39 0.00 0.11 -0.04 4.32 4.79 2axhA1 THR 112 HG23 0.17 0.00 -0.08 -0.04 1.22 1.27 2axhA1 VAL 113 H 0.14 0.37 0.38 -0.55 8.24 8.59 2axhA1 VAL 113 HA 0.13 0.27 1.00 -0.75 4.13 4.78 2axhA1 VAL 113 HB 0.09 0.26 0.27 -0.04 2.12 2.70 2axhA1 VAL 113 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.84 2axhA1 VAL 113 HG23 0.10 0.02 -0.15 -0.04 0.95 0.88 2axhA1 LEU 114 H 0.09 0.52 0.26 -0.55 8.37 8.69 2axhA1 LEU 114 HA 0.07 0.02 0.58 -0.75 4.35 4.27 2axhA1 LEU 114 HB2 0.08 -0.08 0.05 -0.04 1.64 1.64 2axhA1 LEU 114 HB3 0.11 0.15 -0.16 -0.04 1.64 1.70 2axhA1 LEU 114 HG 0.06 -0.02 -0.18 -0.04 1.64 1.46 2axhA1 LEU 114 HD13 -0.11 0.13 -0.23 -0.04 0.93 0.68 2axhA1 LEU 114 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 2axhA1 GLU 115 H 0.04 0.08 0.18 -0.55 8.60 8.36 2axhA1 GLU 115 HA 0.02 0.11 0.78 -0.75 4.29 4.44 2axhA1 GLU 115 HB2 0.02 -0.09 0.19 -0.04 2.09 2.17 2axhA1 GLU 115 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 2axhA1 GLU 115 HG2 0.02 0.05 0.05 -0.04 2.34 2.41 2axhA1 GLU 115 HG3 0.03 -0.06 0.02 -0.04 2.34 2.28 2axhA1 ASP 116 H 0.03 0.02 0.14 -0.55 8.40 8.04 2axhA1 ASP 116 HA 0.01 0.01 0.46 -0.75 4.63 4.35 2axhA1 ASP 116 HB2 0.02 -0.08 0.03 -0.04 2.71 2.65 2axhA1 ASP 116 HB3 0.01 0.04 0.14 -0.04 2.70 2.85 2axhA1 LEU 117 H 0.01 0.00 0.26 -0.55 8.37 8.11 2axhA1 LEU 117 HA 0.02 0.26 0.85 -0.75 4.35 4.72 2axhA1 LEU 117 HB2 0.09 -0.05 0.09 -0.04 1.64 1.73 2axhA1 LEU 117 HB3 0.26 0.02 0.14 -0.04 1.64 2.02 2axhA1 LEU 117 HG -0.00 0.22 -0.28 -0.04 1.64 1.54 2axhA1 LEU 117 HD13 0.08 -0.01 0.01 -0.04 0.93 0.97 2axhA1 LEU 117 HD23 -0.20 0.01 -0.00 -0.04 0.89 0.66 2axhA1 LYS 118 H 0.01 -0.04 0.16 -0.55 8.42 8.00 2axhA1 LYS 118 HA 0.00 0.17 0.54 -0.75 4.32 4.27 2axhA1 LYS 118 HB2 -0.02 -0.04 0.09 -0.04 1.87 1.87 2axhA1 LYS 118 HB3 -0.02 0.07 0.11 -0.04 1.79 1.91 2axhA1 LYS 118 HG2 -0.26 0.01 0.07 -0.04 1.46 1.24 2axhA1 LYS 118 HG3 -0.11 -0.08 0.10 -0.04 1.46 1.32 2axhA1 LYS 118 HD2 -0.06 -0.00 0.04 -0.04 1.69 1.62 2axhA1 LYS 118 HD3 -0.09 0.03 0.04 -0.04 1.68 1.63 2axhA1 LYS 118 HE2 -0.20 -0.02 0.01 -0.04 2.99 2.73 2axhA1 LYS 118 HE3 -0.12 -0.01 0.02 -0.04 2.99 2.85 2axhA1 ASN 119 H 0.09 -0.03 -0.48 -0.55 8.53 7.55 2axhA1 ASN 119 HA 0.20 0.18 0.57 -0.75 4.76 4.96 2axhA1 ASN 119 HB2 0.05 -0.03 -0.12 -0.04 2.88 2.74 2axhA1 ASN 119 HB3 -0.51 0.07 -0.07 -0.04 2.79 2.24 2axhA1 ASN 119 HD21 -0.09 -0.05 -0.03 -0.04 7.03 6.82 2axhA1 ASN 119 HD22 -0.18 0.04 -0.06 -0.04 7.74 7.50 2axhA1 VAL 120 H 0.10 0.14 -0.34 -0.55 8.24 7.58 2axhA1 VAL 120 HA 0.41 0.25 0.44 -0.75 4.13 4.47 2axhA1 VAL 120 HB -0.03 0.01 0.14 -0.04 2.12 2.19 2axhA1 VAL 120 HG13 0.28 0.03 -0.02 -0.04 0.97 1.21 2axhA1 VAL 120 HG23 -0.13 -0.06 -0.01 -0.04 0.95 0.71 2axhA1 PHE 121 H 0.35 0.55 0.42 -0.55 8.34 9.11 2axhA1 PHE 121 HA 0.02 0.13 0.83 -0.75 4.62 4.85 2axhA1 PHE 121 HB2 0.11 -0.11 0.12 -0.04 3.15 3.23 2axhA1 PHE 121 HB3 0.02 0.18 0.11 -0.04 3.06 3.33 2axhA1 PHE 121 HD2 0.09 0.11 -0.09 -0.04 7.28 7.35 2axhA1 PHE 121 HE2 0.08 -0.10 -0.02 -0.04 7.38 7.29 2axhA1 PHE 121 HZ 0.08 -0.11 0.00 -0.04 7.32 7.25 2axhA1 PRO 122 HA -1.68 0.06 0.41 -0.51 4.44 2.72 2axhA1 PRO 122 HB2 -0.21 0.09 0.01 -0.04 2.28 2.13 2axhA1 PRO 122 HB3 -0.25 0.03 0.01 -0.04 2.02 1.77 2axhA1 PRO 122 HG2 -0.03 0.04 -0.07 -0.04 2.03 1.92 2axhA1 PRO 122 HG3 -0.05 0.00 -0.01 -0.04 2.03 1.94 2axhA1 PRO 122 HD2 0.14 0.09 0.21 -0.04 3.68 4.08 2axhA1 PRO 122 HD3 -0.07 0.10 0.11 -0.04 3.65 3.74 2axhA1 PRO 123 HA 0.14 0.35 0.59 -0.51 4.44 5.01 2axhA1 PRO 123 HB2 0.02 -0.01 -0.09 -0.04 2.28 2.16 2axhA1 PRO 123 HB3 -0.13 -0.02 -0.15 -0.04 2.02 1.68 2axhA1 PRO 123 HG2 -0.13 -0.01 -0.11 -0.04 2.03 1.75 2axhA1 PRO 123 HG3 -0.28 -0.00 -0.14 -0.04 2.03 1.57 2axhA1 PRO 123 HD2 -0.29 0.07 0.11 -0.04 3.68 3.53 2axhA1 PRO 123 HD3 -0.62 0.13 0.03 -0.04 3.65 3.15 2axhA1 GLU 124 H 0.10 0.50 0.31 -0.55 8.60 8.96 2axhA1 GLU 124 HA 0.00 0.13 0.78 -0.75 4.29 4.45 2axhA1 GLU 124 HB2 0.04 -0.03 0.09 -0.04 2.09 2.14 2axhA1 GLU 124 HB3 0.02 -0.03 0.01 -0.04 1.99 1.96 2axhA1 GLU 124 HG2 0.01 0.08 -0.05 -0.04 2.34 2.34 2axhA1 GLU 124 HG3 0.02 0.09 -0.11 -0.04 2.34 2.30 2axhA1 VAL 125 H -0.02 0.22 0.10 -0.55 8.24 7.99 2axhA1 VAL 125 HA -0.01 0.45 1.25 -0.75 4.13 5.06 2axhA1 VAL 125 HB -0.07 -0.01 -0.27 -0.04 2.12 1.73 2axhA1 VAL 125 HG13 -0.13 -0.01 -0.28 -0.04 0.97 0.51 2axhA1 VAL 125 HG23 -0.06 0.03 -0.38 -0.04 0.95 0.49 2axhA1 ALA 126 H -0.07 0.57 0.35 -0.55 8.40 8.70 2axhA1 ALA 126 HA -0.17 0.15 0.86 -0.75 4.34 4.43 2axhA1 ALA 126 HB3 -0.26 0.01 -0.03 -0.04 1.41 1.10 2axhA1 VAL 127 H -0.33 0.25 0.20 -0.55 8.24 7.81 2axhA1 VAL 127 HA -0.18 0.41 1.13 -0.75 4.13 4.74 2axhA1 VAL 127 HB -0.04 0.01 -0.10 -0.04 2.12 1.95 2axhA1 VAL 127 HG13 0.19 0.00 -0.26 -0.04 0.97 0.86 2axhA1 VAL 127 HG23 -0.09 -0.01 -0.31 -0.04 0.95 0.50 2axhA1 PHE 128 H 0.05 0.62 0.33 -0.55 8.34 8.79 2axhA1 PHE 128 HA 0.04 0.15 1.06 -0.75 4.62 5.11 2axhA1 PHE 128 HB2 0.01 -0.04 0.12 -0.04 3.15 3.20 2axhA1 PHE 128 HB3 -0.00 0.04 0.05 -0.04 3.06 3.11 2axhA1 PHE 128 HD2 0.03 0.01 -0.09 -0.04 7.28 7.19 2axhA1 PHE 128 HE2 0.03 -0.00 -0.12 -0.04 7.38 7.25 2axhA1 PHE 128 HZ 0.02 0.01 -0.11 -0.04 7.32 7.20 2axhA1 GLU 129 H 0.11 0.11 0.14 -0.55 8.60 8.41 2axhA1 GLU 129 HA -0.28 0.07 0.41 -0.75 4.29 3.74 2axhA1 GLU 129 HB2 0.04 -0.03 0.02 -0.04 2.09 2.08 2axhA1 GLU 129 HB3 -0.05 0.07 0.09 -0.04 1.99 2.07 2axhA1 GLU 129 HG2 0.22 0.01 0.00 -0.04 2.34 2.54 2axhA1 GLU 129 HG3 0.15 -0.04 0.11 -0.04 2.34 2.52 2axhA1 PRO 130 HA -0.24 0.15 0.60 -0.51 4.44 4.44 2axhA1 PRO 130 HB2 -0.39 0.00 0.06 -0.04 2.28 1.90 2axhA1 PRO 130 HB3 -0.52 -0.03 0.02 -0.04 2.02 1.45 2axhA1 PRO 130 HG2 -0.83 0.02 -0.03 -0.04 2.03 1.15 2axhA1 PRO 130 HG3 -1.73 0.02 -0.04 -0.04 2.03 0.25 2axhA1 PRO 130 HD2 -1.35 0.09 0.16 -0.04 3.68 2.54 2axhA1 PRO 130 HD3 -1.30 0.13 0.03 -0.04 3.65 2.47 2axhA1 SER 131 H -0.14 0.11 0.20 -0.55 8.46 8.08 2axhA1 SER 131 HA -0.07 0.19 0.60 -0.75 4.49 4.46 2axhA1 SER 131 HB2 -0.06 0.15 0.12 -0.04 3.95 4.12 2axhA1 SER 131 HB3 -0.09 0.00 0.19 -0.04 3.93 4.00 2axhA1 GLU 132 H -0.04 0.24 0.18 -0.55 8.60 8.44 2axhA1 GLU 132 HA -0.04 0.10 0.38 -0.75 4.29 3.98 2axhA1 GLU 132 HB2 -0.03 0.04 -0.04 -0.04 2.09 2.01 2axhA1 GLU 132 HB3 0.01 0.08 0.11 -0.04 1.99 2.15 2axhA1 GLU 132 HG2 0.00 0.03 0.17 -0.04 2.34 2.51 2axhA1 GLU 132 HG3 -0.02 -0.06 0.11 -0.04 2.34 2.32 2axhA1 ALA 133 H -0.10 0.05 -0.29 -0.55 8.40 7.52 2axhA1 ALA 133 HA -0.46 0.11 0.32 -0.75 4.34 3.56 2axhA1 ALA 133 HB3 -0.08 0.01 0.01 -0.04 1.41 1.32 2axhA1 GLU 134 H -0.14 0.09 -0.23 -0.55 8.60 7.77 2axhA1 GLU 134 HA -0.09 0.05 0.32 -0.75 4.29 3.81 2axhA1 GLU 134 HB2 -0.09 -0.06 0.11 -0.04 2.09 2.01 2axhA1 GLU 134 HB3 -0.13 0.12 0.14 -0.04 1.99 2.07 2axhA1 GLU 134 HG2 -0.08 0.05 -0.20 -0.04 2.34 2.07 2axhA1 GLU 134 HG3 -0.06 -0.00 -0.02 -0.04 2.34 2.22 2axhA1 ILE 135 H -0.13 0.35 -0.22 -0.55 8.25 7.70 2axhA1 ILE 135 HA -0.04 0.19 0.52 -0.75 4.18 4.10 2axhA1 ILE 135 HB -0.04 0.06 0.20 -0.04 1.89 2.07 2axhA1 ILE 135 HG12 -0.01 -0.03 -0.05 -0.04 1.49 1.37 2axhA1 ILE 135 HG13 -0.12 0.02 -0.04 -0.04 1.21 1.03 2axhA1 ILE 135 HG23 0.05 -0.02 -0.17 -0.04 0.93 0.75 2axhA1 ILE 135 HD13 0.08 -0.01 -0.10 -0.04 0.88 0.81 2axhA1 SER 136 H -0.16 0.69 0.02 -0.55 8.46 8.46 2axhA1 SER 136 HA 0.04 0.06 0.56 -0.75 4.49 4.39 2axhA1 SER 136 HB2 0.08 -0.02 0.21 -0.04 3.95 4.17 2axhA1 SER 136 HB3 -0.00 -0.05 0.11 -0.04 3.93 3.95 2axhA1 HIS 137 H 0.02 0.04 -0.60 -0.55 8.41 7.32 2axhA1 HIS 137 HA 0.00 0.16 0.85 -0.75 4.63 4.88 2axhA1 HIS 137 HB2 -0.01 0.02 0.01 -0.04 3.26 3.24 2axhA1 HIS 137 HB3 -0.01 -0.07 0.04 -0.04 3.20 3.13 2axhA1 HIS 137 HD2 -0.01 -0.10 -0.11 -0.04 6.97 6.71 2axhA1 HIS 137 HE1 0.00 -0.06 -0.02 -0.04 7.75 7.63 2axhA1 THR 138 H 0.04 0.22 0.26 -0.55 8.28 8.25 2axhA1 THR 138 HA 0.03 0.23 0.94 -0.75 4.39 4.83 2axhA1 THR 138 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 2axhA1 THR 138 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 2axhA1 GLN 139 H 0.03 0.24 0.31 -0.55 8.47 8.50 2axhA1 GLN 139 HA 0.03 0.15 0.50 -0.75 4.36 4.30 2axhA1 GLN 139 HB2 0.03 0.18 -0.16 -0.04 2.15 2.16 2axhA1 GLN 139 HB3 0.04 -0.15 0.30 -0.04 2.02 2.17 2axhA1 GLN 139 HG2 0.04 0.02 -0.13 -0.04 2.40 2.28 2axhA1 GLN 139 HG3 0.03 -0.02 -0.01 -0.04 2.39 2.35 2axhA1 GLN 139 HE21 0.04 -0.06 -0.03 -0.04 6.97 6.88 2axhA1 GLN 139 HE22 0.05 -0.00 0.00 -0.04 7.69 7.70 2axhA1 LYS 140 H -0.01 0.25 -0.09 -0.55 8.42 8.01 2axhA1 LYS 140 HA 0.00 0.06 0.81 -0.75 4.32 4.44 2axhA1 LYS 140 HB2 -0.03 -0.04 -0.12 -0.04 1.87 1.63 2axhA1 LYS 140 HB3 -0.05 0.01 -0.05 -0.04 1.79 1.65 2axhA1 LYS 140 HG2 -0.01 0.28 -0.26 -0.04 1.46 1.43 2axhA1 LYS 140 HG3 -0.02 -0.03 -0.09 -0.04 1.46 1.27 2axhA1 LYS 140 HD2 -0.02 -0.03 -0.14 -0.04 1.69 1.46 2axhA1 LYS 140 HD3 0.01 0.13 0.10 -0.04 1.68 1.87 2axhA1 LYS 140 HE2 -0.00 -0.08 -0.01 -0.04 2.99 2.86 2axhA1 LYS 140 HE3 -0.00 0.08 -0.02 -0.04 2.99 3.00 2axhA1 ALA 141 H -0.07 0.77 0.23 -0.55 8.40 8.78 2axhA1 ALA 141 HA -0.22 0.06 0.74 -0.75 4.34 4.16 2axhA1 ALA 141 HB3 -0.27 0.01 -0.10 -0.04 1.41 1.01 2axhA1 THR 142 H -0.27 0.12 0.10 -0.55 8.28 7.69 2axhA1 THR 142 HA -0.25 0.37 1.25 -0.75 4.39 5.01 2axhA1 THR 142 HB -0.14 -0.08 0.09 -0.04 4.32 4.16 2axhA1 THR 142 HG23 -0.11 0.02 -0.26 -0.04 1.22 0.82 2axhA1 LEU 143 H -0.36 0.67 0.33 -0.55 8.37 8.46 2axhA1 LEU 143 HA -0.20 0.27 0.73 -0.75 4.35 4.40 2axhA1 LEU 143 HB2 -0.46 -0.03 0.07 -0.04 1.64 1.17 2axhA1 LEU 143 HB3 0.08 0.01 -0.06 -0.04 1.64 1.63 2axhA1 LEU 143 HG -0.54 -0.01 -0.11 -0.04 1.64 0.95 2axhA1 LEU 143 HD13 -0.19 -0.00 -0.16 -0.04 0.93 0.53 2axhA1 LEU 143 HD23 -0.74 0.01 -0.14 -0.04 0.89 -0.01 2axhA1 VAL 144 H 0.15 0.47 0.32 -0.55 8.24 8.62 2axhA1 VAL 144 HA 0.27 0.30 1.19 -0.75 4.13 5.13 2axhA1 VAL 144 HB 0.30 -0.05 0.10 -0.04 2.12 2.43 2axhA1 VAL 144 HG13 0.22 -0.00 -0.14 -0.04 0.97 1.01 2axhA1 VAL 144 HG23 0.06 0.01 -0.18 -0.04 0.95 0.79 2axhA1 CYS 145 H 0.36 0.76 0.40 -0.55 8.50 9.47 2axhA1 CYS 145 HA 0.01 0.37 1.26 -0.75 4.58 5.47 2axhA1 CYS 145 HB2 -0.53 -0.05 -0.12 -0.04 2.97 2.23 2axhA1 CYS 145 HB3 -0.07 -0.06 0.06 -0.04 2.97 2.86 2axhA1 LEU 146 H 0.00 0.73 0.35 -0.55 8.37 8.91 2axhA1 LEU 146 HA 0.13 0.23 1.17 -0.75 4.35 5.13 2axhA1 LEU 146 HB2 0.44 -0.03 -0.06 -0.04 1.64 1.95 2axhA1 LEU 146 HB3 0.20 -0.03 0.02 -0.04 1.64 1.79 2axhA1 LEU 146 HG 0.18 -0.02 -0.07 -0.04 1.64 1.68 2axhA1 LEU 146 HD13 0.16 -0.01 -0.10 -0.04 0.93 0.94 2axhA1 LEU 146 HD23 0.12 0.03 -0.09 -0.04 0.89 0.91 2axhA1 ALA 147 H 0.13 0.81 0.38 -0.55 8.40 9.17 2axhA1 ALA 147 HA 0.08 0.35 1.00 -0.75 4.34 5.02 2axhA1 ALA 147 HB3 0.07 -0.02 -0.01 -0.04 1.41 1.41 2axhA1 THR 148 H 0.16 0.63 0.34 -0.55 8.28 8.86 2axhA1 THR 148 HA 0.11 0.23 1.22 -0.75 4.39 5.20 2axhA1 THR 148 HB 0.02 -0.06 0.09 -0.04 4.32 4.33 2axhA1 THR 148 HG23 0.08 -0.02 -0.27 -0.04 1.22 0.97 2axhA1 GLY 149 H -0.08 0.13 0.15 -0.55 8.43 8.09 2axhA1 GLY 149 HA2 -0.10 -0.07 0.29 -0.51 4.01 3.63 2axhA1 GLY 149 HA3 -0.04 0.01 0.38 -0.51 4.01 3.85 2axhA1 PHE 150 H -0.45 0.33 -0.06 -0.55 8.34 7.61 2axhA1 PHE 150 HA 0.09 0.43 0.92 -0.75 4.62 5.30 2axhA1 PHE 150 HB2 -0.08 0.13 -0.12 -0.04 3.15 3.04 2axhA1 PHE 150 HB3 -0.09 -0.04 -0.54 -0.04 3.06 2.35 2axhA1 PHE 150 HD2 0.08 0.12 -0.42 -0.04 7.28 7.02 2axhA1 PHE 150 HE2 0.02 0.01 -0.31 -0.04 7.38 7.06 2axhA1 PHE 150 HZ 0.08 0.00 -0.42 -0.04 7.32 6.94 2axhA1 TYR 151 H 0.39 0.66 0.32 -0.55 8.29 9.11 2axhA1 TYR 151 HA 0.38 -0.09 0.52 -0.75 4.56 4.62 2axhA1 TYR 151 HB2 0.20 -0.01 -0.13 -0.04 3.06 3.08 2axhA1 TYR 151 HB3 0.31 0.20 0.04 -0.04 2.98 3.49 2axhA1 TYR 151 HD2 0.22 0.06 -0.48 -0.04 7.15 6.91 2axhA1 TYR 151 HE2 0.11 -0.04 -0.15 -0.04 6.85 6.73 2axhA1 PRO 152 HA -0.49 0.13 0.29 -0.51 4.44 3.86 2axhA1 PRO 152 HB2 -0.51 -0.03 0.04 -0.04 2.28 1.73 2axhA1 PRO 152 HB3 -0.90 0.05 0.03 -0.04 2.02 1.16 2axhA1 PRO 152 HG2 -1.27 0.03 -0.12 -0.04 2.03 0.62 2axhA1 PRO 152 HG3 -0.29 0.06 -0.03 -0.04 2.03 1.73 2axhA1 PRO 152 HD2 0.32 0.18 0.36 -0.04 3.68 4.50 2axhA1 PRO 152 HD3 -0.28 0.06 0.03 -0.04 3.65 3.41 2axhA1 ASP 153 H -0.39 0.16 0.00 -0.55 8.40 7.62 2axhA1 ASP 153 HA 0.17 0.12 0.36 -0.75 4.63 4.53 2axhA1 ASP 153 HB2 -0.30 0.02 0.11 -0.04 2.71 2.50 2axhA1 ASP 153 HB3 -1.62 -0.01 0.03 -0.04 2.70 1.06 2axhA1 HIS 154 H 0.08 0.61 -0.35 -0.55 8.41 8.20 2axhA1 HIS 154 HA -1.27 0.17 0.71 -0.75 4.63 3.49 2axhA1 HIS 154 HB2 -0.25 0.10 0.08 -0.04 3.26 3.16 2axhA1 HIS 154 HB3 -0.29 -0.09 0.17 -0.04 3.20 2.95 2axhA1 HIS 154 HD2 -0.65 0.09 -0.42 -0.04 6.97 5.95 2axhA1 HIS 154 HE1 -0.34 0.03 -0.15 -0.04 7.75 7.25 2axhA1 VAL 155 H -0.11 0.32 -0.07 -0.55 8.24 7.84 2axhA1 VAL 155 HA 0.09 0.46 1.09 -0.75 4.13 5.03 2axhA1 VAL 155 HB -0.18 -0.05 -0.12 -0.04 2.12 1.72 2axhA1 VAL 155 HG13 -0.48 -0.02 -0.36 -0.04 0.97 0.06 2axhA1 VAL 155 HG23 -0.20 -0.02 -0.25 -0.04 0.95 0.45 2axhA1 GLU 156 H 0.05 0.43 0.24 -0.55 8.60 8.77 2axhA1 GLU 156 HA 0.13 0.15 0.75 -0.75 4.29 4.57 2axhA1 GLU 156 HB2 0.30 -0.01 -0.03 -0.04 2.09 2.31 2axhA1 GLU 156 HB3 0.13 -0.05 -0.00 -0.04 1.99 2.03 2axhA1 GLU 156 HG2 0.13 0.03 0.07 -0.04 2.34 2.52 2axhA1 GLU 156 HG3 0.21 0.09 0.01 -0.04 2.34 2.60 2axhA1 LEU 157 H 0.05 0.21 0.12 -0.55 8.37 8.20 2axhA1 LEU 157 HA -0.04 0.38 1.16 -0.75 4.35 5.10 2axhA1 LEU 157 HB2 -0.04 -0.04 -0.12 -0.04 1.64 1.40 2axhA1 LEU 157 HB3 0.00 -0.00 0.00 -0.04 1.64 1.60 2axhA1 LEU 157 HG -0.23 0.06 -0.12 -0.04 1.64 1.31 2axhA1 LEU 157 HD13 -0.07 -0.01 -0.26 -0.04 0.93 0.54 2axhA1 LEU 157 HD23 -0.26 -0.01 -0.36 -0.04 0.89 0.22 2axhA1 SER 158 H -0.05 0.66 0.40 -0.55 8.46 8.92 2axhA1 SER 158 HA -0.00 0.16 0.78 -0.75 4.49 4.67 2axhA1 SER 158 HB2 -0.12 0.00 0.06 -0.04 3.95 3.86 2axhA1 SER 158 HB3 0.07 0.06 -0.21 -0.04 3.93 3.81 2axhA1 TRP 159 H 0.01 0.26 0.22 -0.55 7.97 7.91 2axhA1 TRP 159 HA 0.11 0.31 1.11 -0.75 4.62 5.39 2axhA1 TRP 159 HB2 -0.13 0.04 0.04 -0.04 3.23 3.14 2axhA1 TRP 159 HB3 -0.01 -0.02 -0.11 -0.04 3.23 3.05 2axhA1 TRP 159 HD1 -0.05 0.03 -0.19 -0.04 7.22 6.97 2axhA1 TRP 159 HE1 0.01 -0.03 -0.37 -0.04 10.20 9.76 2axhA1 TRP 159 HE3 0.11 0.02 -0.24 -0.04 7.59 7.44 2axhA1 TRP 159 HZ2 0.01 0.11 -0.39 -0.04 7.44 7.12 2axhA1 TRP 159 HZ3 0.05 -0.01 -0.30 -0.04 7.13 6.83 2axhA1 TRP 159 HH2 -0.01 -0.03 -0.53 -0.04 7.19 6.57 2axhA1 TRP 160 H 0.51 0.64 0.28 -0.55 7.97 8.85 2axhA1 TRP 160 HA 0.10 0.27 0.89 -0.75 4.62 5.12 2axhA1 TRP 160 HB2 0.07 -0.04 0.01 -0.04 3.23 3.22 2axhA1 TRP 160 HB3 0.05 -0.04 -0.34 -0.04 3.23 2.87 2axhA1 TRP 160 HD1 -0.01 0.11 -0.35 -0.04 7.22 6.92 2axhA1 TRP 160 HE1 -0.02 0.01 -0.24 -0.04 10.20 9.90 2axhA1 TRP 160 HE3 0.03 0.09 -0.57 -0.04 7.59 7.10 2axhA1 TRP 160 HZ2 0.01 0.02 -0.10 -0.04 7.44 7.33 2axhA1 TRP 160 HZ3 0.02 0.06 0.04 -0.04 7.13 7.21 2axhA1 TRP 160 HH2 0.02 0.01 -0.03 -0.04 7.19 7.16 2axhA1 VAL 161 H 0.09 0.65 0.18 -0.55 8.24 8.61 2axhA1 VAL 161 HA 0.02 0.28 1.05 -0.75 4.13 4.73 2axhA1 VAL 161 HB 0.03 0.04 0.12 -0.04 2.12 2.27 2axhA1 VAL 161 HG13 0.06 0.01 -0.10 -0.04 0.97 0.89 2axhA1 VAL 161 HG23 0.18 -0.01 -0.13 -0.04 0.95 0.95 2axhA1 ASN 162 H -0.05 0.56 0.26 -0.55 8.53 8.76 2axhA1 ASN 162 HA 0.01 0.02 0.37 -0.75 4.76 4.41 2axhA1 ASN 162 HB2 0.08 0.12 -0.16 -0.04 2.88 2.88 2axhA1 ASN 162 HB3 0.05 0.01 0.27 -0.04 2.79 3.07 2axhA1 ASN 162 HD21 0.03 -0.01 0.02 -0.04 7.03 7.02 2axhA1 ASN 162 HD22 0.19 0.02 -0.01 -0.04 7.74 7.90 2axhA1 GLY 163 H 0.18 0.07 -0.53 -0.55 8.43 7.60 2axhA1 GLY 163 HA2 0.14 -0.02 0.18 -0.51 4.01 3.80 2axhA1 GLY 163 HA3 0.10 0.17 0.59 -0.51 4.01 4.35 2axhA1 LYS 164 H 0.16 0.49 -0.36 -0.55 8.42 8.15 2axhA1 LYS 164 HA 0.28 0.17 0.96 -0.75 4.32 4.97 2axhA1 LYS 164 HB2 0.03 0.02 -0.01 -0.04 1.87 1.86 2axhA1 LYS 164 HB3 0.05 0.00 0.06 -0.04 1.79 1.86 2axhA1 LYS 164 HG2 0.08 0.12 -0.07 -0.04 1.46 1.55 2axhA1 LYS 164 HG3 0.06 -0.03 -0.02 -0.04 1.46 1.42 2axhA1 LYS 164 HD2 0.16 -0.01 -0.88 -0.04 1.69 0.91 2axhA1 LYS 164 HD3 0.08 0.02 -0.11 -0.04 1.68 1.63 2axhA1 LYS 164 HE2 0.07 -0.03 -0.03 -0.04 2.99 2.96 2axhA1 LYS 164 HE3 0.11 -0.00 -0.00 -0.04 2.99 3.05 2axhA1 GLU 165 H -0.40 0.12 0.15 -0.55 8.60 7.92 2axhA1 GLU 165 HA -1.27 0.22 0.62 -0.75 4.29 3.11 2axhA1 GLU 165 HB2 -2.30 -0.02 0.08 -0.04 2.09 -0.19 2axhA1 GLU 165 HB3 -0.55 -0.04 0.12 -0.04 1.99 1.47 2axhA1 GLU 165 HG2 -0.62 0.01 -0.20 -0.04 2.34 1.49 2axhA1 GLU 165 HG3 -0.95 0.07 0.12 -0.04 2.34 1.54 2axhA1 VAL 166 H -0.41 0.56 0.37 -0.55 8.24 8.21 2axhA1 VAL 166 HA -0.08 0.17 0.99 -0.75 4.13 4.46 2axhA1 VAL 166 HB -0.08 -0.04 0.05 -0.04 2.12 2.01 2axhA1 VAL 166 HG13 -0.06 0.02 -0.10 -0.04 0.97 0.79 2axhA1 VAL 166 HG23 -0.07 0.02 -0.22 -0.04 0.95 0.63 2axhA1 HIS 167 H 0.05 -0.00 0.19 -0.55 8.41 8.10 2axhA1 HIS 167 HA -0.03 0.23 0.94 -0.75 4.63 5.01 2axhA1 HIS 167 HB2 -0.05 -0.05 0.11 -0.04 3.26 3.23 2axhA1 HIS 167 HB3 -0.03 0.03 0.06 -0.04 3.20 3.21 2axhA1 HIS 167 HD2 -0.02 0.01 0.01 -0.04 6.97 6.93 2axhA1 HIS 167 HE1 -0.13 0.01 -0.16 -0.04 7.75 7.44 2axhA1 SER 168 H 0.03 0.02 0.20 -0.55 8.46 8.16 2axhA1 SER 168 HA -0.01 0.07 0.53 -0.75 4.49 4.32 2axhA1 SER 168 HB2 -0.03 0.04 0.11 -0.04 3.95 4.02 2axhA1 SER 168 HB3 -0.02 0.00 0.18 -0.04 3.93 4.06 2axhA1 GLY 169 H -0.05 0.16 0.28 -0.55 8.43 8.28 2axhA1 GLY 169 HA2 -0.09 -0.02 0.38 -0.51 4.01 3.77 2axhA1 GLY 169 HA3 -0.12 0.29 0.83 -0.51 4.01 4.49 2axhA1 VAL 170 H -0.06 0.34 0.10 -0.55 8.24 8.07 2axhA1 VAL 170 HA -0.19 0.33 1.09 -0.75 4.13 4.61 2axhA1 VAL 170 HB -0.01 0.20 0.18 -0.04 2.12 2.45 2axhA1 VAL 170 HG13 0.17 -0.02 -0.20 -0.04 0.97 0.88 2axhA1 VAL 170 HG23 -0.21 -0.00 -0.26 -0.04 0.95 0.43 2axhA1 SER 171 H 0.01 0.69 0.31 -0.55 8.46 8.92 2axhA1 SER 171 HA 0.04 0.14 0.84 -0.75 4.49 4.75 2axhA1 SER 171 HB2 -0.01 -0.01 -0.17 -0.04 3.95 3.72 2axhA1 SER 171 HB3 0.02 -0.08 0.14 -0.04 3.93 3.97 2axhA1 THR 172 H 0.08 0.25 0.14 -0.55 8.28 8.20 2axhA1 THR 172 HA 0.13 0.12 1.14 -0.75 4.39 5.03 2axhA1 THR 172 HB 0.09 0.03 0.04 -0.04 4.32 4.44 2axhA1 THR 172 HG23 0.09 0.09 -0.05 -0.04 1.22 1.32 2axhA1 ASP 173 H 0.10 0.52 0.32 -0.55 8.40 8.78 2axhA1 ASP 173 HA 0.06 0.03 0.43 -0.75 4.63 4.39 2axhA1 ASP 173 HB2 0.09 -0.04 0.11 -0.04 2.71 2.83 2axhA1 ASP 173 HB3 0.08 0.07 0.10 -0.04 2.70 2.90 2axhA1 PRO 174 HA 0.05 0.10 0.50 -0.51 4.44 4.57 2axhA1 PRO 174 HB2 0.04 -0.00 0.09 -0.04 2.28 2.36 2axhA1 PRO 174 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 2axhA1 PRO 174 HG2 0.03 -0.01 0.11 -0.04 2.03 2.12 2axhA1 PRO 174 HG3 0.03 0.06 0.12 -0.04 2.03 2.20 2axhA1 PRO 174 HD2 0.05 0.06 0.24 -0.04 3.68 3.99 2axhA1 PRO 174 HD3 0.04 0.09 0.26 -0.04 3.65 4.00 2axhA1 GLN 175 H 0.07 0.12 -0.08 -0.55 8.47 8.04 2axhA1 GLN 175 HA 0.07 0.24 0.75 -0.75 4.36 4.67 2axhA1 GLN 175 HB2 0.07 0.15 -0.06 -0.04 2.15 2.27 2axhA1 GLN 175 HB3 0.06 0.04 0.11 -0.04 2.02 2.18 2axhA1 GLN 175 HG2 0.04 -0.09 -0.54 -0.04 2.40 1.77 2axhA1 GLN 175 HG3 0.05 -0.05 -0.04 -0.04 2.39 2.30 2axhA1 GLN 175 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.92 2axhA1 GLN 175 HE22 0.03 -0.05 -0.04 -0.04 7.69 7.59 2axhA1 PRO 176 HA 0.19 0.11 0.61 -0.51 4.44 4.84 2axhA1 PRO 176 HB2 -0.00 -0.04 -0.03 -0.04 2.28 2.17 2axhA1 PRO 176 HB3 0.39 0.02 -0.03 -0.04 2.02 2.36 2axhA1 PRO 176 HG2 0.08 0.07 0.03 -0.04 2.03 2.16 2axhA1 PRO 176 HG3 0.17 0.02 -0.02 -0.04 2.03 2.16 2axhA1 PRO 176 HD2 0.03 0.09 0.22 -0.04 3.68 3.97 2axhA1 PRO 176 HD3 0.08 0.19 0.20 -0.04 3.65 4.08 2axhA1 LEU 177 H 0.16 0.56 0.39 -0.55 8.37 8.93 2axhA1 LEU 177 HA 0.18 0.20 1.00 -0.75 4.35 4.96 2axhA1 LEU 177 HB2 0.07 -0.05 0.06 -0.04 1.64 1.67 2axhA1 LEU 177 HB3 0.05 0.05 0.01 -0.04 1.64 1.72 2axhA1 LEU 177 HG 0.08 0.12 -0.12 -0.04 1.64 1.68 2axhA1 LEU 177 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.90 2axhA1 LEU 177 HD23 0.07 0.03 -0.01 -0.04 0.89 0.94 2axhA1 LYS 178 H 0.05 0.14 0.10 -0.55 8.42 8.16 2axhA1 LYS 178 HA -0.42 0.20 0.41 -0.75 4.32 3.76 2axhA1 LYS 178 HB2 -0.08 -0.03 0.04 -0.04 1.87 1.76 2axhA1 LYS 178 HB3 -0.19 -0.12 -0.29 -0.04 1.79 1.14 2axhA1 LYS 178 HG2 -0.09 -0.02 -0.03 -0.04 1.46 1.27 2axhA1 LYS 178 HG3 -0.10 0.06 -0.05 -0.04 1.46 1.34 2axhA1 LYS 178 HD2 -0.56 -0.06 -0.27 -0.04 1.69 0.76 2axhA1 LYS 178 HD3 -1.73 -0.01 -0.21 -0.04 1.68 -0.31 2axhA1 LYS 178 HE2 -0.15 -0.03 -0.10 -0.04 2.99 2.67 2axhA1 LYS 178 HE3 -0.18 0.16 -0.03 -0.04 2.99 2.90 2axhA1 GLU 179 H -0.20 0.66 0.24 -0.55 8.60 8.75 2axhA1 GLU 179 HA -0.06 0.09 0.41 -0.75 4.29 3.97 2axhA1 GLU 179 HB2 -0.12 -0.04 0.02 -0.04 2.09 1.91 2axhA1 GLU 179 HB3 -0.07 -0.03 0.06 -0.04 1.99 1.91 2axhA1 GLU 179 HG2 -0.08 -0.00 -0.12 -0.04 2.34 2.10 2axhA1 GLU 179 HG3 -0.16 0.19 -0.23 -0.04 2.34 2.10 2axhA1 GLN 180 H -0.13 0.08 -0.48 -0.55 8.47 7.40 2axhA1 GLN 180 HA -0.05 0.19 0.62 -0.75 4.36 4.36 2axhA1 GLN 180 HB2 -0.09 -0.05 0.06 -0.04 2.15 2.04 2axhA1 GLN 180 HB3 -0.06 -0.11 0.10 -0.04 2.02 1.91 2axhA1 GLN 180 HG2 -0.05 0.11 -0.00 -0.04 2.40 2.41 2axhA1 GLN 180 HG3 -0.07 -0.03 -0.57 -0.04 2.39 1.67 2axhA1 GLN 180 HE21 -0.07 0.01 -0.04 -0.04 6.97 6.83 2axhA1 GLN 180 HE22 -0.08 0.00 -0.09 -0.04 7.69 7.49 2axhA1 PRO 181 HA -0.05 0.07 0.30 -0.51 4.44 4.26 2axhA1 PRO 181 HB2 -0.02 -0.01 -0.02 -0.04 2.28 2.19 2axhA1 PRO 181 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2axhA1 PRO 181 HG2 -0.01 0.03 0.02 -0.04 2.03 2.03 2axhA1 PRO 181 HG3 -0.02 0.07 0.05 -0.04 2.03 2.08 2axhA1 PRO 181 HD2 -0.03 0.06 0.04 -0.04 3.68 3.71 2axhA1 PRO 181 HD3 -0.04 0.29 -0.30 -0.04 3.65 3.56 2axhA1 ALA 182 H -0.04 -0.07 -0.62 -0.55 8.40 7.13 2axhA1 ALA 182 HA -0.02 0.04 0.42 -0.75 4.34 4.02 2axhA1 ALA 182 HB3 -0.03 -0.04 0.04 -0.04 1.41 1.34 2axhA1 LEU 183 H -0.05 0.00 -0.02 -0.55 8.37 7.76 2axhA1 LEU 183 HA -0.04 0.01 0.32 -0.75 4.35 3.89 2axhA1 LEU 183 HB2 -0.08 0.11 -0.02 -0.04 1.64 1.61 2axhA1 LEU 183 HB3 -0.06 -0.28 0.11 -0.04 1.64 1.37 2axhA1 LEU 183 HG -0.05 0.00 0.03 -0.04 1.64 1.58 2axhA1 LEU 183 HD13 -0.05 -0.01 0.04 -0.04 0.93 0.87 2axhA1 LEU 183 HD23 -0.07 0.00 -0.05 -0.04 0.89 0.73 2axhA1 ASN 184 H -0.05 -0.13 0.18 -0.55 8.53 7.98 2axhA1 ASN 184 HA -0.03 0.32 0.89 -0.75 4.76 5.19 2axhA1 ASN 184 HB2 -0.02 0.07 -0.04 -0.04 2.88 2.86 2axhA1 ASN 184 HB3 -0.03 -0.09 0.09 -0.04 2.79 2.73 2axhA1 ASN 184 HD21 0.02 -0.01 0.02 -0.04 7.03 7.03 2axhA1 ASN 184 HD22 0.01 0.01 0.01 -0.04 7.74 7.73 2axhA1 ASP 185 H -0.07 -0.04 0.14 -0.55 8.40 7.88 2axhA1 ASP 185 HA -0.20 0.17 0.46 -0.75 4.63 4.31 2axhA1 ASP 185 HB2 -0.12 0.06 0.16 -0.04 2.71 2.77 2axhA1 ASP 185 HB3 -0.10 0.00 0.09 -0.04 2.70 2.66 2axhA1 SER 186 H -0.13 0.09 -1.40 -0.55 8.46 6.47 2axhA1 SER 186 HA -0.15 -0.02 0.37 -0.75 4.49 3.93 2axhA1 SER 186 HB2 -0.13 0.02 -0.16 -0.04 3.95 3.63 2axhA1 SER 186 HB3 -0.20 0.12 -0.21 -0.04 3.93 3.60 2axhA1 ARG 187 H -0.17 0.01 0.12 -0.55 8.46 7.88 2axhA1 ARG 187 HA 0.00 0.24 0.54 -0.75 4.34 4.37 2axhA1 ARG 187 HB2 -0.13 -0.12 0.03 -0.04 1.90 1.64 2axhA1 ARG 187 HB3 -0.08 -0.02 -0.19 -0.04 1.80 1.47 2axhA1 ARG 187 HG2 0.13 0.11 -0.28 -0.04 1.67 1.58 2axhA1 ARG 187 HG3 -0.07 0.02 -0.21 -0.04 1.67 1.37 2axhA1 ARG 187 HD2 -0.29 0.04 -0.07 -0.04 3.22 2.86 2axhA1 ARG 187 HD3 -0.21 -0.12 -0.03 -0.04 3.22 2.82 2axhA1 TYR 188 H -0.17 0.93 0.26 -0.55 8.29 8.75 2axhA1 TYR 188 HA -0.24 0.18 1.02 -0.75 4.56 4.76 2axhA1 TYR 188 HB2 -0.96 0.08 -0.09 -0.04 3.06 2.06 2axhA1 TYR 188 HB3 -0.39 0.01 -0.06 -0.04 2.98 2.50 2axhA1 TYR 188 HD2 0.03 0.07 -0.36 -0.04 7.15 6.85 2axhA1 TYR 188 HE2 0.14 -0.01 -0.08 -0.04 6.85 6.86 2axhA1 SER 189 H -0.04 0.62 0.37 -0.55 8.46 8.86 2axhA1 SER 189 HA -0.00 0.27 0.93 -0.75 4.49 4.93 2axhA1 SER 189 HB2 0.05 0.03 0.17 -0.04 3.95 4.16 2axhA1 SER 189 HB3 -0.04 -0.09 -0.05 -0.04 3.93 3.70 2axhA1 LEU 190 H 0.25 0.71 0.40 -0.55 8.37 9.18 2axhA1 LEU 190 HA 0.17 0.07 0.68 -0.75 4.35 4.52 2axhA1 LEU 190 HB2 0.37 0.05 -0.16 -0.04 1.64 1.86 2axhA1 LEU 190 HB3 0.26 -0.03 -0.06 -0.04 1.64 1.77 2axhA1 LEU 190 HG 0.11 0.00 -0.26 -0.04 1.64 1.45 2axhA1 LEU 190 HD13 0.13 -0.00 -0.09 -0.04 0.93 0.92 2axhA1 LEU 190 HD23 0.07 0.00 -0.17 -0.04 0.89 0.75 2axhA1 SER 191 H 0.12 0.20 0.25 -0.55 8.46 8.48 2axhA1 SER 191 HA 0.11 0.36 1.14 -0.75 4.49 5.35 2axhA1 SER 191 HB2 0.13 0.09 0.19 -0.04 3.95 4.32 2axhA1 SER 191 HB3 0.11 -0.06 -0.07 -0.04 3.93 3.87 2axhA1 SER 192 H 0.19 0.49 0.43 -0.55 8.46 9.02 2axhA1 SER 192 HA 0.19 0.20 0.90 -0.75 4.49 5.02 2axhA1 SER 192 HB2 0.17 0.04 -0.18 -0.04 3.95 3.95 2axhA1 SER 192 HB3 0.24 -0.06 -0.11 -0.04 3.93 3.96 2axhA1 ARG 193 H 0.18 0.80 0.42 -0.55 8.46 9.32 2axhA1 ARG 193 HA 0.15 0.31 1.15 -0.75 4.34 5.19 2axhA1 ARG 193 HB2 0.00 -0.02 0.11 -0.04 1.90 1.95 2axhA1 ARG 193 HB3 -0.06 0.00 -0.01 -0.04 1.80 1.69 2axhA1 ARG 193 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.54 2axhA1 ARG 193 HG3 0.10 0.03 -0.22 -0.04 1.67 1.54 2axhA1 ARG 193 HD2 0.03 0.02 -0.06 -0.04 3.22 3.18 2axhA1 ARG 193 HD3 0.02 -0.02 -0.09 -0.04 3.22 3.09 2axhA1 LEU 194 H -0.45 0.63 0.27 -0.55 8.37 8.27 2axhA1 LEU 194 HA -0.58 0.37 0.91 -0.75 4.35 4.30 2axhA1 LEU 194 HB2 -2.55 -0.00 -0.14 -0.04 1.64 -1.09 2axhA1 LEU 194 HB3 -1.77 -0.07 0.05 -0.04 1.64 -0.19 2axhA1 LEU 194 HG -0.44 -0.03 -0.41 -0.04 1.64 0.71 2axhA1 LEU 194 HD13 -0.38 0.02 -0.21 -0.04 0.93 0.32 2axhA1 LEU 194 HD23 -0.26 -0.02 -0.17 -0.04 0.89 0.39 2axhA1 ARG 195 H -0.25 0.71 0.31 -0.55 8.46 8.69 2axhA1 ARG 195 HA -0.20 0.27 1.16 -0.75 4.34 4.81 2axhA1 ARG 195 HB2 -0.13 -0.03 -0.01 -0.04 1.90 1.69 2axhA1 ARG 195 HB3 -0.11 -0.03 0.17 -0.04 1.80 1.78 2axhA1 ARG 195 HG2 -0.10 0.08 -0.07 -0.04 1.67 1.54 2axhA1 ARG 195 HG3 -0.09 -0.05 -0.11 -0.04 1.67 1.38 2axhA1 ARG 195 HD2 -0.07 -0.02 -0.14 -0.04 3.22 2.95 2axhA1 ARG 195 HD3 -0.05 -0.02 -0.15 -0.04 3.22 2.95 2axhA1 VAL 196 H -0.12 0.76 0.41 -0.55 8.24 8.74 2axhA1 VAL 196 HA -0.06 0.18 0.91 -0.75 4.13 4.41 2axhA1 VAL 196 HB 0.07 -0.08 0.09 -0.04 2.12 2.16 2axhA1 VAL 196 HG13 0.01 0.02 -0.31 -0.04 0.97 0.65 2axhA1 VAL 196 HG23 0.16 0.07 -0.15 -0.04 0.95 0.99 2axhA1 SER 197 H 0.03 0.12 0.17 -0.55 8.46 8.23 2axhA1 SER 197 HA 0.04 0.21 0.56 -0.75 4.49 4.55 2axhA1 SER 197 HB2 0.08 0.06 0.19 -0.04 3.95 4.25 2axhA1 SER 197 HB3 0.04 0.09 0.19 -0.04 3.93 4.21 2axhA1 ALA 198 H 0.08 0.61 0.11 -0.55 8.40 8.66 2axhA1 ALA 198 HA 0.18 0.10 0.25 -0.75 4.34 4.12 2axhA1 ALA 198 HB3 0.08 0.01 -0.11 -0.04 1.41 1.35 2axhA1 THR 199 H 0.12 0.14 -0.08 -0.55 8.28 7.91 2axhA1 THR 199 HA 0.09 0.10 0.30 -0.75 4.39 4.13 2axhA1 THR 199 HB 0.08 0.05 -0.00 -0.04 4.32 4.41 2axhA1 THR 199 HG23 0.07 0.01 0.04 -0.04 1.22 1.30 2axhA1 PHE 200 H 0.30 0.05 -0.51 -0.55 8.34 7.63 2axhA1 PHE 200 HA 0.09 0.08 0.40 -0.75 4.62 4.44 2axhA1 PHE 200 HB2 0.10 -0.09 0.06 -0.04 3.15 3.18 2axhA1 PHE 200 HB3 0.18 0.14 0.00 -0.04 3.06 3.34 2axhA1 PHE 200 HD2 0.26 0.01 -0.11 -0.04 7.28 7.40 2axhA1 PHE 200 HE2 0.03 0.01 -0.04 -0.04 7.38 7.34 2axhA1 PHE 200 HZ -0.03 0.02 -0.03 -0.04 7.32 7.24 2axhA1 TRP 201 H 0.42 0.36 -0.23 -0.55 7.97 7.97 2axhA1 TRP 201 HA 0.15 0.06 0.35 -0.75 4.62 4.42 2axhA1 TRP 201 HB2 -0.08 -0.03 -0.01 -0.04 3.23 3.07 2axhA1 TRP 201 HB3 0.01 0.06 0.07 -0.04 3.23 3.32 2axhA1 TRP 201 HD1 -0.01 0.00 -0.18 -0.04 7.22 6.99 2axhA1 TRP 201 HE1 -0.00 0.03 -0.04 -0.04 10.20 10.14 2axhA1 TRP 201 HE3 -0.85 -0.01 -0.11 -0.04 7.59 6.57 2axhA1 TRP 201 HZ2 0.02 0.00 0.01 -0.04 7.44 7.43 2axhA1 TRP 201 HZ3 -0.40 -0.01 -0.25 -0.04 7.13 6.43 2axhA1 TRP 201 HH2 0.01 -0.00 -0.07 -0.04 7.19 7.09 2axhA1 GLN 202 H 0.07 0.27 -0.53 -0.55 8.47 7.74 2axhA1 GLN 202 HA -0.30 0.32 0.39 -0.75 4.36 4.02 2axhA1 GLN 202 HB2 0.03 0.04 0.04 -0.04 2.15 2.22 2axhA1 GLN 202 HB3 -0.01 -0.15 0.12 -0.04 2.02 1.94 2axhA1 GLN 202 HG2 0.16 0.07 0.00 -0.04 2.40 2.59 2axhA1 GLN 202 HG3 0.22 0.31 -0.02 -0.04 2.39 2.86 2axhA1 GLN 202 HE21 0.08 -0.01 -0.02 -0.04 6.97 6.98 2axhA1 GLN 202 HE22 0.12 -0.03 0.03 -0.04 7.69 7.77 2axhA1 ASN 203 H -0.19 0.36 -0.49 -0.55 8.53 7.68 2axhA1 ASN 203 HA -0.10 0.11 0.63 -0.75 4.76 4.64 2axhA1 ASN 203 HB2 -0.14 0.06 0.09 -0.04 2.88 2.85 2axhA1 ASN 203 HB3 -0.29 0.06 0.17 -0.04 2.79 2.70 2axhA1 ASN 203 HD21 -0.06 -0.00 -0.01 -0.04 7.03 6.92 2axhA1 ASN 203 HD22 -0.09 0.03 0.00 -0.04 7.74 7.64 2axhA1 PRO 204 HA -0.08 0.42 0.35 -0.51 4.44 4.63 2axhA1 PRO 204 HB2 -0.04 -0.03 -0.01 -0.04 2.28 2.17 2axhA1 PRO 204 HB3 -0.05 0.05 0.12 -0.04 2.02 2.10 2axhA1 PRO 204 HG2 -0.05 -0.01 0.09 -0.04 2.03 2.02 2axhA1 PRO 204 HG3 -0.08 -0.00 0.04 -0.04 2.03 1.95 2axhA1 PRO 204 HD2 -0.06 0.02 0.19 -0.04 3.68 3.79 2axhA1 PRO 204 HD3 -0.08 0.34 0.36 -0.04 3.65 4.22 2axhA1 ARG 205 H -0.05 0.01 -0.40 -0.55 8.46 7.46 2axhA1 ARG 205 HA 0.11 0.16 0.62 -0.75 4.34 4.47 2axhA1 ARG 205 HB2 -0.04 -0.03 -0.01 -0.04 1.90 1.78 2axhA1 ARG 205 HB3 0.01 0.00 0.07 -0.04 1.80 1.84 2axhA1 ARG 205 HG2 -0.02 -0.03 -0.02 -0.04 1.67 1.56 2axhA1 ARG 205 HG3 -0.01 -0.01 -0.00 -0.04 1.67 1.62 2axhA1 ARG 205 HD2 0.03 0.02 0.01 -0.04 3.22 3.23 2axhA1 ARG 205 HD3 0.02 0.05 -0.23 -0.04 3.22 3.02 2axhA1 ASN 206 H -0.13 0.40 -0.21 -0.55 8.53 8.04 2axhA1 ASN 206 HA -0.21 0.04 0.67 -0.75 4.76 4.50 2axhA1 ASN 206 HB2 -0.33 0.20 0.15 -0.04 2.88 2.86 2axhA1 ASN 206 HB3 -0.62 -0.04 0.01 -0.04 2.79 2.11 2axhA1 ASN 206 HD21 -1.24 -0.12 0.06 -0.04 7.03 5.69 2axhA1 ASN 206 HD22 -1.29 0.55 0.17 -0.04 7.74 7.13 2axhA1 HIS 207 H -0.33 0.09 0.27 -0.55 8.41 7.89 2axhA1 HIS 207 HA -0.70 0.24 0.90 -0.75 4.63 4.31 2axhA1 HIS 207 HB2 -0.40 0.12 -0.08 -0.04 3.26 2.86 2axhA1 HIS 207 HB3 -0.29 -0.15 0.13 -0.04 3.20 2.85 2axhA1 HIS 207 HD2 -2.54 0.03 -0.07 -0.04 6.97 4.35 2axhA1 HIS 207 HE1 -0.18 -0.01 -0.18 -0.04 7.75 7.33 2axhA1 PHE 208 H -0.66 0.58 0.32 -0.55 8.34 8.03 2axhA1 PHE 208 HA 0.07 0.20 1.02 -0.75 4.62 5.16 2axhA1 PHE 208 HB2 0.12 -0.01 0.05 -0.04 3.15 3.27 2axhA1 PHE 208 HB3 0.24 -0.02 -0.07 -0.04 3.06 3.16 2axhA1 PHE 208 HD2 0.11 0.13 -0.20 -0.04 7.28 7.28 2axhA1 PHE 208 HE2 0.14 0.02 -0.22 -0.04 7.38 7.28 2axhA1 PHE 208 HZ 0.24 0.03 -0.26 -0.04 7.32 7.29 2axhA1 ARG 209 H 0.30 0.51 0.29 -0.55 8.46 9.01 2axhA1 ARG 209 HA 0.00 0.26 1.19 -0.75 4.34 5.04 2axhA1 ARG 209 HB2 0.06 -0.03 -0.18 -0.04 1.90 1.70 2axhA1 ARG 209 HB3 0.21 -0.03 0.03 -0.04 1.80 1.96 2axhA1 ARG 209 HG2 -0.01 -0.02 -0.45 -0.04 1.67 1.15 2axhA1 ARG 209 HG3 -0.03 0.09 -0.10 -0.04 1.67 1.59 2axhA1 ARG 209 HD2 -0.08 0.00 -0.16 -0.04 3.22 2.94 2axhA1 ARG 209 HD3 0.05 -0.02 -0.15 -0.04 3.22 3.06 2axhA1 CYS 210 H -0.11 0.79 0.36 -0.55 8.50 8.99 2axhA1 CYS 210 HA -0.64 0.17 0.89 -0.75 4.58 4.24 2axhA1 CYS 210 HB2 -0.90 -0.03 -0.06 -0.04 2.97 1.93 2axhA1 CYS 210 HB3 -0.35 -0.04 0.07 -0.04 2.97 2.60 2axhA1 GLN 211 H -0.12 0.72 0.32 -0.55 8.47 8.85 2axhA1 GLN 211 HA -0.09 0.20 1.01 -0.75 4.36 4.72 2axhA1 GLN 211 HB2 -0.09 -0.03 -0.20 -0.04 2.15 1.78 2axhA1 GLN 211 HB3 0.26 -0.00 0.01 -0.04 2.02 2.25 2axhA1 GLN 211 HG2 -0.01 0.01 -0.41 -0.04 2.40 1.95 2axhA1 GLN 211 HG3 -0.11 -0.00 -0.15 -0.04 2.39 2.08 2axhA1 GLN 211 HE21 -0.00 -0.00 -0.12 -0.04 6.97 6.80 2axhA1 GLN 211 HE22 0.06 0.01 -0.18 -0.04 7.69 7.54 2axhA1 VAL 212 H -0.09 0.63 0.24 -0.55 8.24 8.48 2axhA1 VAL 212 HA -0.06 0.29 1.13 -0.75 4.13 4.73 2axhA1 VAL 212 HB -0.10 0.04 0.10 -0.04 2.12 2.12 2axhA1 VAL 212 HG13 -0.16 -0.01 -0.29 -0.04 0.97 0.47 2axhA1 VAL 212 HG23 -0.12 -0.02 -0.27 -0.04 0.95 0.50 2axhA1 GLN 213 H -0.03 0.80 0.33 -0.55 8.47 9.02 2axhA1 GLN 213 HA -0.12 0.12 0.80 -0.75 4.36 4.40 2axhA1 GLN 213 HB2 -0.07 -0.03 0.04 -0.04 2.15 2.05 2axhA1 GLN 213 HB3 -0.04 -0.01 0.22 -0.04 2.02 2.15 2axhA1 GLN 213 HG2 -0.39 -0.04 -0.10 -0.04 2.40 1.83 2axhA1 GLN 213 HG3 -0.83 0.08 -0.38 -0.04 2.39 1.21 2axhA1 GLN 213 HE21 -0.18 -0.07 -0.13 -0.04 6.97 6.54 2axhA1 GLN 213 HE22 -0.37 0.18 -0.07 -0.04 7.69 7.39 2axhA1 PHE 214 H -0.06 0.72 0.43 -0.55 8.34 8.88 2axhA1 PHE 214 HA -0.15 0.32 1.07 -0.75 4.62 5.10 2axhA1 PHE 214 HB2 -0.14 -0.03 -0.01 -0.04 3.15 2.93 2axhA1 PHE 214 HB3 -0.11 0.01 0.18 -0.04 3.06 3.09 2axhA1 PHE 214 HD2 -0.07 0.04 -0.16 -0.04 7.28 7.05 2axhA1 PHE 214 HE2 0.07 0.03 -0.30 -0.04 7.38 7.15 2axhA1 PHE 214 HZ 0.16 0.05 -0.22 -0.04 7.32 7.27 2axhA1 TYR 215 H -0.35 0.72 0.19 -0.55 8.29 8.29 2axhA1 TYR 215 HA -0.31 0.01 0.80 -0.75 4.56 4.31 2axhA1 TYR 215 HB2 -0.25 -0.00 0.15 -0.04 3.06 2.91 2axhA1 TYR 215 HB3 -0.28 0.14 0.04 -0.04 2.98 2.83 2axhA1 TYR 215 HD2 0.03 0.10 -0.15 -0.04 7.15 7.09 2axhA1 TYR 215 HE2 0.03 0.01 -0.10 -0.04 6.85 6.74 2axhA1 GLY 216 H -0.33 0.04 -0.02 -0.55 8.43 7.57 2axhA1 GLY 216 HA2 -0.09 0.21 0.80 -0.51 4.01 4.41 2axhA1 GLY 216 HA3 -0.02 0.18 0.12 -0.51 4.01 3.78 2axhA1 LEU 217 H 0.12 0.81 0.30 -0.55 8.37 9.05 2axhA1 LEU 217 HA 0.25 0.05 0.60 -0.75 4.35 4.50 2axhA1 LEU 217 HB2 -0.09 0.02 -0.20 -0.04 1.64 1.33 2axhA1 LEU 217 HB3 0.02 0.03 -0.00 -0.04 1.64 1.64 2axhA1 LEU 217 HG -0.06 -0.00 -0.05 -0.04 1.64 1.49 2axhA1 LEU 217 HD13 0.11 -0.02 -0.03 -0.04 0.93 0.95 2axhA1 LEU 217 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 2axhA1 SER 218 H 0.08 0.07 0.21 -0.55 8.46 8.27 2axhA1 SER 218 HA 0.01 0.16 0.66 -0.75 4.49 4.57 2axhA1 SER 218 HB2 0.03 0.13 0.17 -0.04 3.95 4.24 2axhA1 SER 218 HB3 0.04 -0.07 0.17 -0.04 3.93 4.03 2axhA1 GLU 219 H 0.01 0.14 0.18 -0.55 8.60 8.38 2axhA1 GLU 219 HA 0.00 0.18 0.45 -0.75 4.29 4.16 2axhA1 GLU 219 HB2 -0.00 -0.01 0.16 -0.04 2.09 2.19 2axhA1 GLU 219 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 2axhA1 GLU 219 HG2 0.00 0.05 0.09 -0.04 2.34 2.44 2axhA1 GLU 219 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 2axhA1 ASN 220 H 0.02 -0.07 -0.21 -0.55 8.53 7.72 2axhA1 ASN 220 HA 0.02 0.12 0.49 -0.75 4.76 4.64 2axhA1 ASN 220 HB2 0.02 0.02 0.06 -0.04 2.88 2.93 2axhA1 ASN 220 HB3 0.02 -0.08 0.10 -0.04 2.79 2.79 2axhA1 ASN 220 HD21 0.02 0.00 -0.08 -0.04 7.03 6.93 2axhA1 ASN 220 HD22 0.02 -0.00 -0.04 -0.04 7.74 7.67 2axhA1 ASP 221 H 0.04 -0.07 -0.24 -0.55 8.40 7.59 2axhA1 ASP 221 HA 0.06 -0.04 0.33 -0.75 4.63 4.23 2axhA1 ASP 221 HB2 0.06 0.16 0.02 -0.04 2.71 2.91 2axhA1 ASP 221 HB3 0.10 0.08 0.00 -0.04 2.70 2.84 2axhA1 GLU 222 H 0.09 0.03 0.18 -0.55 8.60 8.35 2axhA1 GLU 222 HA 0.12 0.16 0.62 -0.75 4.29 4.44 2axhA1 GLU 222 HB2 0.07 -0.06 0.11 -0.04 2.09 2.17 2axhA1 GLU 222 HB3 0.06 0.01 -0.03 -0.04 1.99 1.99 2axhA1 GLU 222 HG2 0.05 0.03 0.06 -0.04 2.34 2.44 2axhA1 GLU 222 HG3 0.04 -0.04 0.03 -0.04 2.34 2.32 2axhA1 TRP 223 H 0.24 0.24 0.12 -0.55 7.97 8.03 2axhA1 TRP 223 HA -0.01 0.09 0.89 -0.75 4.62 4.84 2axhA1 TRP 223 HB2 0.00 0.05 -0.10 -0.04 3.23 3.14 2axhA1 TRP 223 HB3 0.00 0.03 0.10 -0.04 3.23 3.33 2axhA1 TRP 223 HD1 0.00 0.01 -0.22 -0.04 7.22 6.98 2axhA1 TRP 223 HE1 -0.01 0.68 -0.36 -0.04 10.20 10.48 2axhA1 TRP 223 HE3 -0.03 0.09 0.05 -0.04 7.59 7.66 2axhA1 TRP 223 HZ2 -0.12 0.04 -0.04 -0.04 7.44 7.28 2axhA1 TRP 223 HZ3 -0.08 0.06 0.00 -0.04 7.13 7.07 2axhA1 TRP 223 HH2 -0.19 0.14 0.09 -0.04 7.19 7.19 2axhA1 THR 224 H -0.43 0.09 0.10 -0.55 8.28 7.48 2axhA1 THR 224 HA -0.17 0.15 0.63 -0.75 4.39 4.24 2axhA1 THR 224 HB -0.20 0.00 0.02 -0.04 4.32 4.10 2axhA1 THR 224 HG23 -0.10 0.01 -0.04 -0.04 1.22 1.05 2axhA1 GLN 225 H -1.33 -0.04 0.01 -0.55 8.47 6.57 2axhA1 GLN 225 HA -0.36 0.01 0.29 -0.75 4.36 3.54 2axhA1 GLN 225 HB2 -1.07 0.17 -0.04 -0.04 2.15 1.16 2axhA1 GLN 225 HB3 -0.24 -0.18 0.18 -0.04 2.02 1.74 2axhA1 GLN 225 HG2 -1.39 -0.09 0.09 -0.04 2.40 0.97 2axhA1 GLN 225 HG3 -0.54 0.15 0.08 -0.04 2.39 2.04 2axhA1 GLN 225 HE21 -0.10 -0.03 0.05 -0.04 6.97 6.85 2axhA1 GLN 225 HE22 -0.09 0.14 0.09 -0.04 7.69 7.79 2axhA1 ASP 226 H -0.07 -0.02 0.17 -0.55 8.40 7.93 2axhA1 ASP 226 HA 0.01 0.24 0.80 -0.75 4.63 4.92 2axhA1 ASP 226 HB2 0.00 -0.07 0.14 -0.04 2.71 2.74 2axhA1 ASP 226 HB3 0.04 -0.00 -0.05 -0.04 2.70 2.65 2axhA1 ARG 227 H 0.15 -0.08 0.09 -0.55 8.46 8.06 2axhA1 ARG 227 HA 0.15 0.02 0.44 -0.75 4.34 4.20 2axhA1 ARG 227 HB2 0.20 0.06 0.08 -0.04 1.90 2.20 2axhA1 ARG 227 HB3 0.19 -0.07 0.12 -0.04 1.80 2.00 2axhA1 ARG 227 HG2 0.32 -0.23 0.06 -0.04 1.67 1.78 2axhA1 ARG 227 HG3 0.48 0.26 -0.23 -0.04 1.67 2.14 2axhA1 ARG 227 HD2 0.35 0.08 0.01 -0.04 3.22 3.62 2axhA1 ARG 227 HD3 0.32 -0.09 0.04 -0.04 3.22 3.45 2axhA1 ALA 228 H 0.12 0.03 0.12 -0.55 8.40 8.13 2axhA1 ALA 228 HA 0.09 0.03 0.34 -0.75 4.34 4.05 2axhA1 ALA 228 HB3 0.01 0.00 0.07 -0.04 1.41 1.46 2axhA1 LYS 229 H -0.21 0.05 0.12 -0.55 8.42 7.82 2axhA1 LYS 229 HA -2.10 0.16 0.41 -0.75 4.32 2.03 2axhA1 LYS 229 HB2 -0.85 0.03 -0.12 -0.04 1.87 0.89 2axhA1 LYS 229 HB3 -1.00 0.00 0.03 -0.04 1.79 0.77 2axhA1 LYS 229 HG2 -0.19 -0.09 0.13 -0.04 1.46 1.27 2axhA1 LYS 229 HG3 -0.23 -0.04 -0.06 -0.04 1.46 1.10 2axhA1 LYS 229 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2axhA1 LYS 229 HD3 -0.03 -0.04 0.00 -0.04 1.68 1.57 2axhA1 LYS 229 HE2 -0.08 -0.01 -0.15 -0.04 2.99 2.71 2axhA1 LYS 229 HE3 -0.02 -0.05 -0.16 -0.04 2.99 2.72 2axhA1 PRO 230 HA -0.11 0.11 0.39 -0.51 4.44 4.31 2axhA1 PRO 230 HB2 0.09 -0.05 -0.02 -0.04 2.28 2.26 2axhA1 PRO 230 HB3 -0.19 0.14 -0.03 -0.04 2.02 1.89 2axhA1 PRO 230 HG2 -0.44 -0.11 0.05 -0.04 2.03 1.49 2axhA1 PRO 230 HG3 -0.41 0.18 0.06 -0.04 2.03 1.81 2axhA1 PRO 230 HD2 -2.64 -0.02 0.15 -0.04 3.68 1.13 2axhA1 PRO 230 HD3 -0.96 0.25 0.18 -0.04 3.65 3.07 2axhA1 VAL 231 H -0.11 0.58 0.23 -0.55 8.24 8.39 2axhA1 VAL 231 HA -0.02 0.07 0.60 -0.75 4.13 4.02 2axhA1 VAL 231 HB -0.03 -0.01 0.05 -0.04 2.12 2.09 2axhA1 VAL 231 HG13 -0.10 0.01 -0.18 -0.04 0.97 0.66 2axhA1 VAL 231 HG23 -0.04 0.05 -0.07 -0.04 0.95 0.85 2axhA1 THR 232 H -0.02 0.38 0.10 -0.55 8.28 8.19 2axhA1 THR 232 HA -0.13 0.06 0.50 -0.75 4.39 4.08 2axhA1 THR 232 HB -0.05 -0.04 0.14 -0.04 4.32 4.34 2axhA1 THR 232 HG23 -0.14 0.02 -0.06 -0.04 1.22 1.00 2axhA1 GLN 233 H -0.02 0.52 0.42 -0.55 8.47 8.85 2axhA1 GLN 233 HA -0.04 0.01 0.49 -0.75 4.36 4.06 2axhA1 GLN 233 HB2 -0.01 -0.07 0.09 -0.04 2.15 2.13 2axhA1 GLN 233 HB3 0.01 0.17 -0.15 -0.04 2.02 2.01 2axhA1 GLN 233 HG2 0.20 0.12 -0.08 -0.04 2.40 2.60 2axhA1 GLN 233 HG3 0.06 -0.08 -0.25 -0.04 2.39 2.08 2axhA1 GLN 233 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 2axhA1 GLN 233 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 2axhA1 ILE 234 H -0.05 0.18 0.18 -0.55 8.25 8.01 2axhA1 ILE 234 HA -0.07 0.25 1.02 -0.75 4.18 4.63 2axhA1 ILE 234 HB -0.08 -0.03 0.12 -0.04 1.89 1.87 2axhA1 ILE 234 HG12 -0.09 -0.04 -0.10 -0.04 1.49 1.23 2axhA1 ILE 234 HG13 -0.10 -0.01 -0.06 -0.04 1.21 0.99 2axhA1 ILE 234 HG23 -0.11 -0.01 -0.26 -0.04 0.93 0.50 2axhA1 ILE 234 HD13 -0.10 0.03 -0.11 -0.04 0.88 0.66 2axhA1 VAL 235 H -0.06 0.66 0.31 -0.55 8.24 8.59 2axhA1 VAL 235 HA -0.05 0.16 1.00 -0.75 4.13 4.48 2axhA1 VAL 235 HB -0.07 -0.04 0.06 -0.04 2.12 2.03 2axhA1 VAL 235 HG13 -0.04 0.04 -0.04 -0.04 0.97 0.88 2axhA1 VAL 235 HG23 -0.05 0.06 -0.13 -0.04 0.95 0.80 2axhA1 SER 236 H -0.05 0.20 0.17 -0.55 8.46 8.23 2axhA1 SER 236 HA -0.09 0.29 1.11 -0.75 4.49 5.04 2axhA1 SER 236 HB2 -0.06 -0.04 -0.03 -0.04 3.95 3.77 2axhA1 SER 236 HB3 -0.07 -0.00 -0.04 -0.04 3.93 3.78 2axhA1 ALA 237 H -0.10 0.58 0.32 -0.55 8.40 8.66 2axhA1 ALA 237 HA -0.03 0.14 0.77 -0.75 4.34 4.46 2axhA1 ALA 237 HB3 -0.11 0.04 -0.20 -0.04 1.41 1.10 2axhA1 GLU 238 H 0.01 0.23 0.22 -0.55 8.60 8.51 2axhA1 GLU 238 HA -0.06 0.23 1.02 -0.75 4.29 4.73 2axhA1 GLU 238 HB2 -0.52 0.01 0.09 -0.04 2.09 1.62 2axhA1 GLU 238 HB3 -0.16 -0.01 0.02 -0.04 1.99 1.79 2axhA1 GLU 238 HG2 0.03 -0.08 -0.13 -0.04 2.34 2.12 2axhA1 GLU 238 HG3 0.10 0.01 -0.04 -0.04 2.34 2.37 2axhA1 ALA 239 H -0.22 0.62 0.38 -0.55 8.40 8.64 2axhA1 ALA 239 HA 0.24 0.07 0.68 -0.75 4.34 4.58 2axhA1 ALA 239 HB3 0.30 0.03 -0.08 -0.04 1.41 1.62 2axhA1 TRP 240 H 0.51 0.13 0.17 -0.55 7.97 8.23 2axhA1 TRP 240 HA 0.06 0.18 0.97 -0.75 4.62 5.08 2axhA1 TRP 240 HB2 0.01 -0.11 0.14 -0.04 3.23 3.23 2axhA1 TRP 240 HB3 -0.05 0.25 0.14 -0.04 3.23 3.53 2axhA1 TRP 240 HD1 0.00 0.27 0.00 -0.04 7.22 7.46 2axhA1 TRP 240 HE1 0.07 -0.02 -0.05 -0.04 10.20 10.15 2axhA1 TRP 240 HE3 0.07 -0.04 -0.05 -0.04 7.59 7.53 2axhA1 TRP 240 HZ2 0.07 -0.01 -0.05 -0.04 7.44 7.41 2axhA1 TRP 240 HZ3 0.09 0.01 -0.09 -0.04 7.13 7.10 2axhA1 TRP 240 HH2 0.13 -0.01 -0.06 -0.04 7.19 7.21 2axhA1 GLY 241 H 0.03 0.50 0.20 -0.55 8.43 8.62 2axhA1 GLY 241 HA2 -1.59 -0.02 0.46 -0.51 4.01 2.35 2axhA1 GLY 241 HA3 -0.45 0.21 0.20 -0.51 4.01 3.45 2axhA1 ARG 242 H -1.55 0.30 0.15 -0.55 8.46 6.80 2axhA1 ARG 242 HA -0.16 0.13 0.89 -0.75 4.34 4.44 2axhA1 ARG 242 HB2 0.04 0.05 -0.09 -0.04 1.90 1.86 2axhA1 ARG 242 HB3 0.19 -0.06 0.04 -0.04 1.80 1.93 2axhA1 ARG 242 HG2 0.05 0.13 -0.33 -0.04 1.67 1.48 2axhA1 ARG 242 HG3 0.05 -0.01 -0.01 -0.04 1.67 1.66 2axhA1 ARG 242 HD2 0.22 -0.06 -0.10 -0.04 3.22 3.25 2axhA1 ARG 242 HD3 0.11 0.01 -0.06 -0.04 3.22 3.24 2axhA1 ALA 243 H -0.08 0.14 0.09 -0.55 8.40 8.01 2axhA1 ALA 243 HA -0.05 0.10 0.67 -0.75 4.34 4.32 2axhA1 ALA 243 HB3 -0.03 0.00 0.14 -0.04 1.41 1.48 2axhA1 ASP 244 H 0.05 0.14 0.09 -0.55 8.40 8.13 2axhA1 ASP 244 HA 0.08 0.08 0.10 -0.75 4.63 4.13 2axhA1 ASP 244 HB2 0.05 -0.00 0.06 -0.04 2.71 2.78 2axhA1 ASP 244 HB3 0.08 0.02 0.07 -0.04 2.70 2.84