============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 12 1.040 71.815 37.653 13.730 -99.200 -91.000 TRP6 12 1.020 69.520 38.175 13.887 -99.200 -91.000 HIS 18 0.900 61.808 31.914 6.871 -99.200 -91.000 PHE 24 1.000 64.204 39.782 10.096 -99.200 -91.000 TYR 34 0.840 55.170 44.330 3.551 -99.200 -91.000 HIS 38 0.900 56.956 41.274 1.581 -99.200 -91.000 TRP 47 1.040 55.667 57.377 11.253 -99.200 -91.000 TRP6 47 1.020 54.925 59.518 10.579 -99.200 -91.000 PHE 59 1.000 54.035 58.910 20.059 -99.200 -91.000 PHE 65 1.000 53.440 49.926 20.066 -99.200 -91.000 TYR 83 0.840 62.630 45.584 6.254 -99.200 -91.000 TRP 89 1.040 65.462 59.743 7.849 -99.200 -91.000 TRP6 89 1.020 64.729 61.158 6.113 -99.200 -91.000 PHE 90 1.000 58.899 58.157 7.823 -99.200 -91.000 TYR 93 0.840 58.782 59.546 14.734 -99.200 -91.000 TYR 95 0.840 65.451 50.792 19.005 -99.200 -91.000 TRP 96 1.040 61.474 57.904 20.850 -99.200 -91.000 TRP6 96 1.020 59.362 58.949 20.633 -99.200 -91.000 TYR 97 0.840 56.125 55.890 17.016 -99.200 -91.000 PHE 98 1.000 57.797 47.683 18.261 -99.200 -91.000 TYR 101 0.840 53.326 53.368 23.669 -99.200 -91.000 HIS 103 0.900 59.100 44.197 22.025 -99.200 -91.000 TRP 116 1.040 67.432 42.610 1.952 -99.200 -91.000 TRP6 116 1.020 67.853 41.132 3.756 -99.200 -91.000 TYR 135 0.840 53.496 44.321 22.444 -99.200 -91.000 PHE 147 1.000 55.021 64.924 26.310 -99.200 -91.000 PHE 169 1.000 71.204 75.668 13.685 -99.200 -91.000 HIS 184 0.900 69.345 78.289 15.545 -99.200 -91.000 TRP 193 1.040 68.847 63.008 8.106 -99.200 -91.000 TRP6 193 1.020 69.360 60.833 7.323 -99.200 -91.000 PHE 203 1.000 72.144 53.846 12.842 -99.200 -91.000 TYR 213 0.840 75.868 63.443 16.990 -99.200 -91.000 TYR 227 0.840 65.203 71.401 17.356 -99.200 -91.000 HIS 235 0.900 69.436 57.733 11.426 -99.200 -91.000 TRP 237 1.040 66.079 58.953 21.879 -99.200 -91.000 TRP6 237 1.020 65.654 56.633 21.765 -99.200 -91.000 PHE 238 1.000 69.470 52.707 17.088 -99.200 -91.000 HIS 246 0.900 75.936 60.995 25.067 -99.200 -91.000 TYR 252 0.840 59.619 69.711 20.731 -99.200 -91.000 TRP 256 1.040 60.755 75.496 13.155 -99.200 -91.000 TRP6 256 1.020 61.869 76.619 14.921 -99.200 -91.000 TYR 259 0.840 60.684 76.442 20.188 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3aayA1 MET 1 HA -0.15 -0.04 -0.06 -0.75 4.52 3.52 3aayA1 MET 1 HB2 -0.08 -0.09 0.10 -0.04 2.15 2.03 3aayA1 MET 1 HB3 -0.10 -0.00 0.01 -0.04 2.03 1.90 3aayA1 MET 1 HG2 -0.14 0.11 -0.33 -0.04 2.63 2.22 3aayA1 MET 1 HG3 -0.12 -0.00 -0.05 -0.04 2.56 2.35 3aayA1 MET 1 HE3 -0.08 0.02 0.05 -0.04 2.10 2.05 3aayA1 ALA 2 H -0.18 0.52 0.18 -0.55 8.40 8.37 3aayA1 ALA 2 HA -0.09 0.15 0.68 -0.75 4.34 4.33 3aayA1 ALA 2 HB3 -0.12 0.04 0.11 -0.04 1.41 1.39 3aayA1 ARG 3 H -0.12 0.22 -0.00 -0.55 8.46 8.00 3aayA1 ARG 3 HA -0.12 0.02 0.34 -0.75 4.34 3.83 3aayA1 ARG 3 HB2 -0.09 0.04 0.14 -0.04 1.90 1.95 3aayA1 ARG 3 HB3 -0.06 -0.01 0.10 -0.04 1.80 1.79 3aayA1 ARG 3 HG2 -0.02 0.03 -0.19 -0.04 1.67 1.45 3aayA1 ARG 3 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.60 3aayA1 ARG 3 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.15 3aayA1 ARG 3 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 3aayA1 CYS 4 H -0.05 0.13 -0.18 -0.55 8.50 7.84 3aayA1 CYS 4 HA -0.05 0.02 0.42 -0.75 4.58 4.22 3aayA1 CYS 4 HB2 -0.04 0.02 0.04 -0.04 2.97 2.96 3aayA1 CYS 4 HB3 -0.03 -0.05 0.11 -0.04 2.97 2.96 3aayA1 ASP 5 H -0.05 0.39 -0.19 -0.55 8.40 8.00 3aayA1 ASP 5 HA -0.05 0.11 0.55 -0.75 4.63 4.48 3aayA1 ASP 5 HB2 -0.03 0.09 0.09 -0.04 2.71 2.82 3aayA1 ASP 5 HB3 -0.00 0.03 0.12 -0.04 2.70 2.80 3aayA1 VAL 6 H -0.03 0.30 -0.11 -0.55 8.24 7.85 3aayA1 VAL 6 HA 0.14 0.38 1.11 -0.75 4.13 5.00 3aayA1 VAL 6 HB 0.05 -0.10 0.14 -0.04 2.12 2.18 3aayA1 VAL 6 HG13 -0.01 0.03 -0.10 -0.04 0.97 0.85 3aayA1 VAL 6 HG23 -0.22 0.01 -0.24 -0.04 0.95 0.46 3aayA1 LEU 7 H -0.01 0.41 0.05 -0.55 8.37 8.27 3aayA1 LEU 7 HA 0.08 0.20 0.98 -0.75 4.35 4.86 3aayA1 LEU 7 HB2 0.08 -0.03 -0.11 -0.04 1.64 1.53 3aayA1 LEU 7 HB3 0.04 0.02 0.03 -0.04 1.64 1.69 3aayA1 LEU 7 HG 0.16 -0.06 -0.01 -0.04 1.64 1.70 3aayA1 LEU 7 HD13 0.26 0.01 -0.00 -0.04 0.93 1.16 3aayA1 LEU 7 HD23 0.15 -0.03 -0.03 -0.04 0.89 0.94 3aayA1 VAL 8 H 0.05 0.60 0.35 -0.55 8.24 8.68 3aayA1 VAL 8 HA -0.13 0.21 0.82 -0.75 4.13 4.29 3aayA1 VAL 8 HB -0.21 -0.06 0.04 -0.04 2.12 1.86 3aayA1 VAL 8 HG13 -0.64 0.04 -0.25 -0.04 0.97 0.08 3aayA1 VAL 8 HG23 0.20 0.02 -0.21 -0.04 0.95 0.91 3aayA1 SER 9 H 0.14 0.16 0.14 -0.55 8.46 8.36 3aayA1 SER 9 HA 0.16 0.16 0.71 -0.75 4.49 4.77 3aayA1 SER 9 HB2 0.13 -0.02 0.16 -0.04 3.95 4.17 3aayA1 SER 9 HB3 0.12 0.14 0.12 -0.04 3.93 4.27 3aayA1 ALA 10 H 0.17 0.23 0.17 -0.55 8.40 8.42 3aayA1 ALA 10 HA 0.41 0.11 0.40 -0.75 4.34 4.50 3aayA1 ALA 10 HB3 0.08 0.05 0.03 -0.04 1.41 1.52 3aayA1 ASP 11 H 0.11 0.03 -0.18 -0.55 8.40 7.82 3aayA1 ASP 11 HA -0.00 0.14 0.40 -0.75 4.63 4.42 3aayA1 ASP 11 HB2 0.04 -0.01 0.08 -0.04 2.71 2.78 3aayA1 ASP 11 HB3 0.11 -0.02 0.01 -0.04 2.70 2.75 3aayA1 TRP 12 H 0.34 -0.04 -0.23 -0.55 7.97 7.50 3aayA1 TRP 12 HA 0.08 0.09 0.39 -0.75 4.62 4.42 3aayA1 TRP 12 HB2 0.08 -0.06 0.10 -0.04 3.23 3.30 3aayA1 TRP 12 HB3 0.11 0.02 0.08 -0.04 3.23 3.40 3aayA1 TRP 12 HD1 0.06 -0.03 -0.01 -0.04 7.22 7.20 3aayA1 TRP 12 HE1 0.06 0.02 -0.05 -0.04 10.20 10.19 3aayA1 TRP 12 HE3 0.19 -0.03 -0.37 -0.04 7.59 7.34 3aayA1 TRP 12 HZ2 0.06 0.03 -0.08 -0.04 7.44 7.41 3aayA1 TRP 12 HZ3 0.08 0.00 -0.20 -0.04 7.13 6.97 3aayA1 TRP 12 HH2 0.03 0.07 -0.13 -0.04 7.19 7.11 3aayA1 ALA 13 H 0.54 0.50 -0.26 -0.55 8.40 8.63 3aayA1 ALA 13 HA 0.45 0.08 0.22 -0.75 4.34 4.34 3aayA1 ALA 13 HB3 0.57 0.00 -0.03 -0.04 1.41 1.92 3aayA1 GLU 14 H 0.19 0.61 -0.09 -0.55 8.60 8.76 3aayA1 GLU 14 HA 0.20 0.02 0.37 -0.75 4.29 4.13 3aayA1 GLU 14 HB2 -0.22 0.02 0.11 -0.04 2.09 1.96 3aayA1 GLU 14 HB3 -0.09 0.03 0.04 -0.04 1.99 1.94 3aayA1 GLU 14 HG2 -0.02 -0.00 0.03 -0.04 2.34 2.31 3aayA1 GLU 14 HG3 0.11 -0.01 0.08 -0.04 2.34 2.48 3aayA1 SER 15 H -0.10 0.35 -0.44 -0.55 8.46 7.72 3aayA1 SER 15 HA -0.09 0.04 0.46 -0.75 4.49 4.14 3aayA1 SER 15 HB2 -0.23 0.14 0.09 -0.04 3.95 3.91 3aayA1 SER 15 HB3 -0.16 -0.06 0.10 -0.04 3.93 3.77 3aayA1 ASN 16 H -0.25 0.52 -0.56 -0.55 8.53 7.70 3aayA1 ASN 16 HA -0.23 0.11 0.82 -0.75 4.76 4.70 3aayA1 ASN 16 HB2 -1.38 0.09 -0.03 -0.04 2.88 1.53 3aayA1 ASN 16 HB3 -0.66 -0.05 0.10 -0.04 2.79 2.14 3aayA1 ASN 16 HD21 -0.79 -0.09 -0.11 -0.04 7.03 5.99 3aayA1 ASN 16 HD22 -1.58 0.50 -0.06 -0.04 7.74 6.56 3aayA1 LEU 17 H -0.15 0.24 -0.11 -0.55 8.37 7.80 3aayA1 LEU 17 HA -0.29 0.06 0.35 -0.75 4.35 3.72 3aayA1 LEU 17 HB2 -0.28 -0.02 0.07 -0.04 1.64 1.37 3aayA1 LEU 17 HB3 -0.60 0.07 0.01 -0.04 1.64 1.07 3aayA1 LEU 17 HG -0.17 0.13 0.11 -0.04 1.64 1.67 3aayA1 LEU 17 HD13 -0.08 -0.02 0.04 -0.04 0.93 0.83 3aayA1 LEU 17 HD23 -0.97 -0.00 -0.11 -0.04 0.89 -0.23 3aayA1 HIS 18 H -0.01 0.05 -0.36 -0.55 8.41 7.54 3aayA1 HIS 18 HA 0.06 0.30 0.88 -0.75 4.63 5.12 3aayA1 HIS 18 HB2 0.00 -0.04 0.03 -0.04 3.26 3.21 3aayA1 HIS 18 HB3 0.02 -0.01 0.13 -0.04 3.20 3.30 3aayA1 HIS 18 HD2 0.03 0.05 -0.03 -0.04 6.97 6.97 3aayA1 HIS 18 HE1 -0.01 -0.05 -0.09 -0.04 7.75 7.56 3aayA1 ALA 19 H 0.06 0.38 -0.35 -0.55 8.40 7.95 3aayA1 ALA 19 HA 0.06 0.09 0.62 -0.75 4.34 4.35 3aayA1 ALA 19 HB3 0.03 0.01 0.05 -0.04 1.41 1.45 3aayA1 PRO 20 HA 0.07 0.00 0.42 -0.51 4.44 4.42 3aayA1 PRO 20 HB2 0.07 0.02 0.05 -0.04 2.28 2.37 3aayA1 PRO 20 HB3 0.06 -0.00 0.07 -0.04 2.02 2.10 3aayA1 PRO 20 HG2 0.05 0.01 0.09 -0.04 2.03 2.13 3aayA1 PRO 20 HG3 0.05 0.05 0.10 -0.04 2.03 2.19 3aayA1 PRO 20 HD2 0.06 0.08 0.19 -0.04 3.68 3.97 3aayA1 PRO 20 HD3 0.05 0.17 0.26 -0.04 3.65 4.09 3aayA1 LYS 21 H 0.08 0.11 0.17 -0.55 8.42 8.22 3aayA1 LYS 21 HA 0.08 -0.01 0.29 -0.75 4.32 3.92 3aayA1 LYS 21 HB2 0.08 0.15 -0.09 -0.04 1.87 1.96 3aayA1 LYS 21 HB3 0.08 0.01 0.14 -0.04 1.79 1.97 3aayA1 LYS 21 HG2 0.06 -0.01 -0.00 -0.04 1.46 1.47 3aayA1 LYS 21 HG3 0.06 -0.04 -0.17 -0.04 1.46 1.27 3aayA1 LYS 21 HD2 0.05 0.01 -0.06 -0.04 1.69 1.64 3aayA1 LYS 21 HD3 0.05 0.07 -0.12 -0.04 1.68 1.65 3aayA1 LYS 21 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 3aayA1 LYS 21 HE3 0.05 -0.03 -0.06 -0.04 2.99 2.90 3aayA1 VAL 22 H 0.10 0.40 -0.26 -0.55 8.24 7.93 3aayA1 VAL 22 HA 0.07 0.25 0.96 -0.75 4.13 4.66 3aayA1 VAL 22 HB 0.14 0.08 0.00 -0.04 2.12 2.30 3aayA1 VAL 22 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.81 3aayA1 VAL 22 HG23 0.22 0.03 -0.21 -0.04 0.95 0.95 3aayA1 VAL 23 H -0.03 0.70 0.23 -0.55 8.24 8.59 3aayA1 VAL 23 HA 0.12 0.22 0.85 -0.75 4.13 4.57 3aayA1 VAL 23 HB 0.06 0.01 -0.14 -0.04 2.12 2.01 3aayA1 VAL 23 HG13 0.00 -0.02 -0.15 -0.04 0.97 0.76 3aayA1 VAL 23 HG23 0.07 0.04 -0.09 -0.04 0.95 0.92 3aayA1 PHE 24 H 0.32 0.28 0.11 -0.55 8.34 8.49 3aayA1 PHE 24 HA 0.10 0.23 0.89 -0.75 4.62 5.09 3aayA1 PHE 24 HB2 0.03 0.08 -0.00 -0.04 3.15 3.22 3aayA1 PHE 24 HB3 0.11 -0.10 -0.08 -0.04 3.06 2.95 3aayA1 PHE 24 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.11 3aayA1 PHE 24 HE2 0.05 0.08 -0.16 -0.04 7.38 7.31 3aayA1 PHE 24 HZ 0.13 -0.02 -0.17 -0.04 7.32 7.22 3aayA1 VAL 25 H 0.21 0.60 0.29 -0.55 8.24 8.79 3aayA1 VAL 25 HA 0.06 0.26 0.91 -0.75 4.13 4.61 3aayA1 VAL 25 HB -0.01 -0.06 -0.04 -0.04 2.12 1.97 3aayA1 VAL 25 HG13 0.03 -0.02 -0.32 -0.04 0.97 0.61 3aayA1 VAL 25 HG23 -0.01 0.03 -0.41 -0.04 0.95 0.53 3aayA1 GLU 26 H -0.07 0.80 0.34 -0.55 8.60 9.13 3aayA1 GLU 26 HA -0.81 0.25 1.04 -0.75 4.29 4.02 3aayA1 GLU 26 HB2 -0.30 0.02 0.06 -0.04 2.09 1.83 3aayA1 GLU 26 HB3 -0.04 0.01 0.13 -0.04 1.99 2.05 3aayA1 GLU 26 HG2 -0.16 -0.10 -0.23 -0.04 2.34 1.81 3aayA1 GLU 26 HG3 -0.70 0.01 0.02 -0.04 2.34 1.63 3aayA1 VAL 27 H -0.19 0.56 0.38 -0.55 8.24 8.44 3aayA1 VAL 27 HA 0.00 0.37 1.12 -0.75 4.13 4.86 3aayA1 VAL 27 HB 0.12 -0.13 -0.11 -0.04 2.12 1.95 3aayA1 VAL 27 HG13 0.27 0.00 -0.23 -0.04 0.97 0.98 3aayA1 VAL 27 HG23 0.11 0.04 -0.23 -0.04 0.95 0.82 3aayA1 ASP 28 H 0.01 0.48 0.26 -0.55 8.40 8.59 3aayA1 ASP 28 HA 0.01 0.04 0.38 -0.75 4.63 4.31 3aayA1 ASP 28 HB2 -0.01 -0.01 -0.10 -0.04 2.71 2.55 3aayA1 ASP 28 HB3 -0.03 0.21 0.10 -0.04 2.70 2.94 3aayA1 GLU 29 H -0.45 0.12 0.16 -0.55 8.60 7.89 3aayA1 GLU 29 HA -0.45 0.07 0.49 -0.75 4.29 3.64 3aayA1 GLU 29 HB2 -0.07 0.07 -0.01 -0.04 2.09 2.04 3aayA1 GLU 29 HB3 -0.24 0.08 0.13 -0.04 1.99 1.93 3aayA1 GLU 29 HG2 -0.01 0.09 0.09 -0.04 2.34 2.47 3aayA1 GLU 29 HG3 -0.14 -0.09 0.23 -0.04 2.34 2.30 3aayA1 ASP 30 H -0.05 0.08 0.01 -0.55 8.40 7.90 3aayA1 ASP 30 HA -0.00 0.19 0.57 -0.75 4.63 4.64 3aayA1 ASP 30 HB2 0.01 -0.05 0.19 -0.04 2.71 2.82 3aayA1 ASP 30 HB3 0.01 0.17 0.07 -0.04 2.70 2.91 3aayA1 THR 31 H 0.01 0.27 0.07 -0.55 8.28 8.09 3aayA1 THR 31 HA 0.03 0.19 0.80 -0.75 4.39 4.66 3aayA1 THR 31 HB 0.01 0.07 0.09 -0.04 4.32 4.44 3aayA1 THR 31 HG23 -0.09 0.02 -0.22 -0.04 1.22 0.90 3aayA1 SER 32 H 0.03 0.03 -0.34 -0.55 8.46 7.64 3aayA1 SER 32 HA 0.06 0.19 0.32 -0.75 4.49 4.30 3aayA1 SER 32 HB2 0.03 0.12 0.02 -0.04 3.95 4.09 3aayA1 SER 32 HB3 0.03 -0.00 0.06 -0.04 3.93 3.98 3aayA1 ALA 33 H 0.05 0.00 -0.14 -0.55 8.40 7.77 3aayA1 ALA 33 HA 0.05 0.12 0.40 -0.75 4.34 4.16 3aayA1 ALA 33 HB3 0.06 -0.01 0.06 -0.04 1.41 1.48 3aayA1 TYR 34 H 0.19 -0.07 -0.31 -0.55 8.29 7.55 3aayA1 TYR 34 HA 0.12 0.19 0.23 -0.75 4.56 4.35 3aayA1 TYR 34 HB2 -0.01 -0.11 -0.00 -0.04 3.06 2.90 3aayA1 TYR 34 HB3 0.01 -0.03 0.02 -0.04 2.98 2.94 3aayA1 TYR 34 HD2 -0.00 -0.04 -0.30 -0.04 7.15 6.77 3aayA1 TYR 34 HE2 -0.17 0.04 -0.33 -0.04 6.85 6.35 3aayA1 ASP 35 H 0.20 0.38 -0.31 -0.55 8.40 8.13 3aayA1 ASP 35 HA 0.16 0.09 0.36 -0.75 4.63 4.47 3aayA1 ASP 35 HB2 0.09 0.01 0.07 -0.04 2.71 2.84 3aayA1 ASP 35 HB3 0.09 -0.02 0.03 -0.04 2.70 2.75 3aayA1 ARG 36 H 0.05 0.27 -0.32 -0.55 8.46 7.91 3aayA1 ARG 36 HA 0.01 0.04 0.69 -0.75 4.34 4.32 3aayA1 ARG 36 HB2 0.02 0.02 0.20 -0.04 1.90 2.10 3aayA1 ARG 36 HB3 0.01 -0.07 0.03 -0.04 1.80 1.73 3aayA1 ARG 36 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 3aayA1 ARG 36 HG3 0.04 0.36 0.09 -0.04 1.67 2.11 3aayA1 ARG 36 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 3aayA1 ARG 36 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.16 3aayA1 ASP 37 H -0.02 0.39 0.14 -0.55 8.40 8.36 3aayA1 ASP 37 HA -0.28 0.27 0.04 -0.75 4.63 3.90 3aayA1 ASP 37 HB2 -0.19 -0.14 -0.19 -0.04 2.71 2.15 3aayA1 ASP 37 HB3 -0.13 0.12 -0.07 -0.04 2.70 2.58 3aayA1 HIS 38 H -0.58 0.56 0.33 -0.55 8.41 8.18 3aayA1 HIS 38 HA -0.05 -0.00 0.75 -0.75 4.63 4.58 3aayA1 HIS 38 HB2 -0.06 -0.07 0.02 -0.04 3.26 3.12 3aayA1 HIS 38 HB3 -0.52 0.00 -0.16 -0.04 3.20 2.47 3aayA1 HIS 38 HD2 -0.11 0.16 -0.34 -0.04 6.97 6.64 3aayA1 HIS 38 HE1 -0.22 0.06 -0.26 -0.04 7.75 7.29 3aayA1 ILE 39 H -0.02 0.05 0.08 -0.55 8.25 7.82 3aayA1 ILE 39 HA -0.37 0.13 0.57 -0.75 4.18 3.75 3aayA1 ILE 39 HB -0.49 -0.05 0.03 -0.04 1.89 1.34 3aayA1 ILE 39 HG12 -2.05 0.13 -0.02 -0.04 1.49 -0.50 3aayA1 ILE 39 HG13 -1.21 -0.12 -0.00 -0.04 1.21 -0.17 3aayA1 ILE 39 HG23 -0.87 0.06 -0.13 -0.04 0.93 -0.05 3aayA1 ILE 39 HD13 -1.89 -0.01 -0.11 -0.04 0.88 -1.17 3aayA1 ALA 40 H -0.11 0.14 0.14 -0.55 8.40 8.01 3aayA1 ALA 40 HA 0.05 0.01 0.32 -0.75 4.34 3.96 3aayA1 ALA 40 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 3aayA1 GLY 41 H 0.14 0.14 0.13 -0.55 8.43 8.29 3aayA1 GLY 41 HA2 0.11 -0.01 0.31 -0.51 4.01 3.91 3aayA1 GLY 41 HA3 0.04 0.14 0.47 -0.51 4.01 4.15 3aayA1 ALA 42 H 0.10 0.46 -0.36 -0.55 8.40 8.06 3aayA1 ALA 42 HA 0.20 0.17 0.50 -0.75 4.34 4.46 3aayA1 ALA 42 HB3 0.27 -0.06 -0.09 -0.04 1.41 1.49 3aayA1 ILE 43 H 0.11 0.52 0.37 -0.55 8.25 8.70 3aayA1 ILE 43 HA -0.00 0.19 0.85 -0.75 4.18 4.47 3aayA1 ILE 43 HB -0.07 -0.05 0.14 -0.04 1.89 1.87 3aayA1 ILE 43 HG12 0.04 0.16 0.07 -0.04 1.49 1.72 3aayA1 ILE 43 HG13 -0.02 -0.17 -0.25 -0.04 1.21 0.72 3aayA1 ILE 43 HG23 0.03 0.07 -0.08 -0.04 0.93 0.91 3aayA1 ILE 43 HD13 -0.01 0.02 -0.14 -0.04 0.88 0.72 3aayA1 LYS 44 H -0.34 0.24 0.17 -0.55 8.42 7.94 3aayA1 LYS 44 HA -0.33 0.25 1.13 -0.75 4.32 4.61 3aayA1 LYS 44 HB2 -0.47 -0.06 -0.03 -0.04 1.87 1.26 3aayA1 LYS 44 HB3 -1.83 0.02 -0.11 -0.04 1.79 -0.17 3aayA1 LYS 44 HG2 -0.47 0.05 0.11 -0.04 1.46 1.11 3aayA1 LYS 44 HG3 -0.29 -0.07 -0.15 -0.04 1.46 0.90 3aayA1 LYS 44 HD2 -0.23 -0.14 -0.06 -0.04 1.69 1.21 3aayA1 LYS 44 HD3 -0.75 0.08 -0.09 -0.04 1.68 0.89 3aayA1 LYS 44 HE2 -0.12 0.09 0.01 -0.04 2.99 2.93 3aayA1 LYS 44 HE3 -0.10 -0.06 -0.03 -0.04 2.99 2.76 3aayA1 LEU 45 H -0.10 0.59 0.23 -0.55 8.37 8.53 3aayA1 LEU 45 HA -0.07 0.18 0.64 -0.75 4.35 4.35 3aayA1 LEU 45 HB2 0.07 -0.06 0.00 -0.04 1.64 1.61 3aayA1 LEU 45 HB3 0.06 -0.00 -0.14 -0.04 1.64 1.51 3aayA1 LEU 45 HG 0.02 -0.01 -0.29 -0.04 1.64 1.33 3aayA1 LEU 45 HD13 0.18 0.00 -0.16 -0.04 0.93 0.91 3aayA1 LEU 45 HD23 -0.06 0.08 -0.05 -0.04 0.89 0.82 3aayA1 ASP 46 H -0.05 0.23 0.01 -0.55 8.40 8.04 3aayA1 ASP 46 HA -0.00 0.16 0.63 -0.75 4.63 4.67 3aayA1 ASP 46 HB2 -0.05 0.10 0.04 -0.04 2.71 2.76 3aayA1 ASP 46 HB3 -0.04 -0.06 0.18 -0.04 2.70 2.73 3aayA1 TRP 47 H 0.16 0.68 0.22 -0.55 7.97 8.48 3aayA1 TRP 47 HA 0.03 0.07 0.20 -0.75 4.62 4.16 3aayA1 TRP 47 HB2 -0.05 -0.03 -0.09 -0.04 3.23 3.02 3aayA1 TRP 47 HB3 -0.34 -0.02 -0.09 -0.04 3.23 2.74 3aayA1 TRP 47 HD1 0.17 0.04 -0.09 -0.04 7.22 7.30 3aayA1 TRP 47 HE1 -0.69 0.03 -0.10 -0.04 10.20 9.40 3aayA1 TRP 47 HE3 -0.15 0.00 -0.21 -0.04 7.59 7.19 3aayA1 TRP 47 HZ2 -0.03 -0.02 -0.09 -0.04 7.44 7.25 3aayA1 TRP 47 HZ3 0.07 0.03 -0.07 -0.04 7.13 7.13 3aayA1 TRP 47 HH2 0.15 0.03 -0.06 -0.04 7.19 7.27 3aayA1 ARG 48 H 0.08 0.17 -0.13 -0.55 8.46 8.03 3aayA1 ARG 48 HA -0.40 0.18 0.67 -0.75 4.34 4.03 3aayA1 ARG 48 HB2 0.02 -0.03 0.14 -0.04 1.90 1.99 3aayA1 ARG 48 HB3 -0.00 0.07 0.04 -0.04 1.80 1.86 3aayA1 ARG 48 HG2 0.49 -0.01 -0.03 -0.04 1.67 2.07 3aayA1 ARG 48 HG3 0.25 0.15 0.17 -0.04 1.67 2.21 3aayA1 ARG 48 HD2 0.12 0.05 0.01 -0.04 3.22 3.36 3aayA1 ARG 48 HD3 0.23 -0.05 0.01 -0.04 3.22 3.36 3aayA1 THR 49 H -0.06 -0.03 -0.04 -0.55 8.28 7.60 3aayA1 THR 49 HA -0.09 0.26 0.55 -0.75 4.39 4.36 3aayA1 THR 49 HB -0.05 0.07 0.07 -0.04 4.32 4.37 3aayA1 THR 49 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 3aayA1 ASP 50 H -0.09 0.32 -0.00 -0.55 8.40 8.08 3aayA1 ASP 50 HA -0.08 0.21 0.77 -0.75 4.63 4.77 3aayA1 ASP 50 HB2 -0.05 0.09 0.07 -0.04 2.71 2.78 3aayA1 ASP 50 HB3 -0.07 0.04 -0.00 -0.04 2.70 2.63 3aayA1 LEU 51 H -0.21 0.14 -0.20 -0.55 8.37 7.55 3aayA1 LEU 51 HA -0.14 0.19 0.64 -0.75 4.35 4.29 3aayA1 LEU 51 HB2 -0.33 0.15 0.04 -0.04 1.64 1.46 3aayA1 LEU 51 HB3 -0.21 -0.05 0.05 -0.04 1.64 1.38 3aayA1 LEU 51 HG 0.02 -0.06 -0.30 -0.04 1.64 1.25 3aayA1 LEU 51 HD13 0.43 -0.02 -0.16 -0.04 0.93 1.13 3aayA1 LEU 51 HD23 0.10 0.04 -0.15 -0.04 0.89 0.84 3aayA1 GLN 52 H -0.29 0.15 -0.22 -0.55 8.47 7.57 3aayA1 GLN 52 HA -0.21 0.08 1.08 -0.75 4.36 4.56 3aayA1 GLN 52 HB2 -0.27 0.17 0.07 -0.04 2.15 2.08 3aayA1 GLN 52 HB3 -0.24 0.07 0.11 -0.04 2.02 1.92 3aayA1 GLN 52 HG2 -0.91 0.25 0.21 -0.04 2.40 1.90 3aayA1 GLN 52 HG3 -0.81 -0.09 0.04 -0.04 2.39 1.48 3aayA1 GLN 52 HE21 -0.05 -0.11 -0.10 -0.04 6.97 6.68 3aayA1 GLN 52 HE22 -0.20 0.13 -0.02 -0.04 7.69 7.56 3aayA1 ASP 53 H -0.11 0.59 0.16 -0.55 8.40 8.49 3aayA1 ASP 53 HA -0.08 0.06 0.55 -0.75 4.63 4.41 3aayA1 ASP 53 HB2 -0.09 0.04 -0.18 -0.04 2.71 2.44 3aayA1 ASP 53 HB3 -0.07 0.20 0.08 -0.04 2.70 2.86 3aayA1 PRO 54 HA -0.06 0.14 0.25 -0.51 4.44 4.26 3aayA1 PRO 54 HB2 -0.04 -0.00 0.04 -0.04 2.28 2.23 3aayA1 PRO 54 HB3 -0.05 0.07 0.10 -0.04 2.02 2.09 3aayA1 PRO 54 HG2 -0.04 -0.02 -0.01 -0.04 2.03 1.92 3aayA1 PRO 54 HG3 -0.05 0.04 0.07 -0.04 2.03 2.05 3aayA1 PRO 54 HD2 -0.06 -0.05 0.17 -0.04 3.68 3.71 3aayA1 PRO 54 HD3 -0.07 0.23 0.24 -0.04 3.65 4.01 3aayA1 VAL 55 H -0.05 -0.08 -0.35 -0.55 8.24 7.21 3aayA1 VAL 55 HA -0.03 0.26 1.02 -0.75 4.13 4.64 3aayA1 VAL 55 HB -0.03 -0.11 0.08 -0.04 2.12 2.01 3aayA1 VAL 55 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.75 3aayA1 VAL 55 HG23 -0.03 0.00 -0.11 -0.04 0.95 0.77 3aayA1 LYS 56 H -0.04 -0.05 0.03 -0.55 8.42 7.80 3aayA1 LYS 56 HA -0.02 0.12 0.52 -0.75 4.32 4.19 3aayA1 LYS 56 HB2 -0.05 -0.03 -0.04 -0.04 1.87 1.70 3aayA1 LYS 56 HB3 -0.04 0.04 -0.02 -0.04 1.79 1.72 3aayA1 LYS 56 HG2 -0.03 0.05 -0.01 -0.04 1.46 1.43 3aayA1 LYS 56 HG3 -0.03 -0.07 0.00 -0.04 1.46 1.31 3aayA1 LYS 56 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 3aayA1 LYS 56 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 3aayA1 LYS 56 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 3aayA1 LYS 56 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 3aayA1 ARG 57 H -0.01 0.12 0.10 -0.55 8.46 8.11 3aayA1 ARG 57 HA -0.01 0.21 0.72 -0.75 4.34 4.51 3aayA1 ARG 57 HB2 0.01 0.04 0.12 -0.04 1.90 2.03 3aayA1 ARG 57 HB3 0.01 -0.06 0.23 -0.04 1.80 1.95 3aayA1 ARG 57 HG2 0.04 -0.01 -0.19 -0.04 1.67 1.47 3aayA1 ARG 57 HG3 0.04 0.05 0.01 -0.04 1.67 1.73 3aayA1 ARG 57 HD2 0.03 0.05 0.01 -0.04 3.22 3.28 3aayA1 ARG 57 HD3 0.04 -0.07 0.03 -0.04 3.22 3.18 3aayA1 ASP 58 H -0.05 0.57 0.19 -0.55 8.40 8.56 3aayA1 ASP 58 HA -0.11 0.03 0.50 -0.75 4.63 4.30 3aayA1 ASP 58 HB2 -0.09 -0.04 -0.53 -0.04 2.71 2.01 3aayA1 ASP 58 HB3 -0.16 0.06 -0.13 -0.04 2.70 2.43 3aayA1 PHE 59 H -0.91 0.09 0.13 -0.55 8.34 7.10 3aayA1 PHE 59 HA -0.21 0.14 1.13 -0.75 4.62 4.91 3aayA1 PHE 59 HB2 -0.54 0.11 0.28 -0.04 3.15 2.96 3aayA1 PHE 59 HB3 -0.28 -0.05 0.15 -0.04 3.06 2.84 3aayA1 PHE 59 HD2 -0.03 0.11 -0.05 -0.04 7.28 7.27 3aayA1 PHE 59 HE2 0.10 -0.02 -0.01 -0.04 7.38 7.40 3aayA1 PHE 59 HZ 0.08 -0.00 -0.02 -0.04 7.32 7.34 3aayA1 VAL 60 H -0.04 0.42 0.06 -0.55 8.24 8.13 3aayA1 VAL 60 HA -0.06 -0.03 0.24 -0.75 4.13 3.53 3aayA1 VAL 60 HB -0.05 -0.13 -0.07 -0.04 2.12 1.83 3aayA1 VAL 60 HG13 -0.08 0.04 -0.29 -0.04 0.97 0.60 3aayA1 VAL 60 HG23 -0.03 0.04 -0.02 -0.04 0.95 0.90 3aayA1 ASP 61 H -0.05 0.02 0.15 -0.55 8.40 7.97 3aayA1 ASP 61 HA 0.08 0.26 0.64 -0.75 4.63 4.85 3aayA1 ASP 61 HB2 0.00 -0.03 0.21 -0.04 2.71 2.85 3aayA1 ASP 61 HB3 -0.03 0.11 0.13 -0.04 2.70 2.86 3aayA1 ALA 62 H -0.01 0.19 0.15 -0.55 8.40 8.18 3aayA1 ALA 62 HA -0.79 0.16 0.25 -0.75 4.34 3.20 3aayA1 ALA 62 HB3 0.01 0.05 0.00 -0.04 1.41 1.44 3aayA1 GLN 63 H -0.06 0.06 -0.12 -0.55 8.47 7.81 3aayA1 GLN 63 HA -0.04 0.16 0.50 -0.75 4.36 4.22 3aayA1 GLN 63 HB2 -0.03 0.04 0.09 -0.04 2.15 2.21 3aayA1 GLN 63 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.94 3aayA1 GLN 63 HG2 -0.03 0.02 0.06 -0.04 2.40 2.41 3aayA1 GLN 63 HG3 -0.02 0.04 0.00 -0.04 2.39 2.36 3aayA1 GLN 63 HE21 -0.03 0.02 -0.06 -0.04 6.97 6.86 3aayA1 GLN 63 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.63 3aayA1 GLN 64 H -0.07 0.04 -0.22 -0.55 8.47 7.67 3aayA1 GLN 64 HA -0.06 0.09 0.41 -0.75 4.36 4.04 3aayA1 GLN 64 HB2 -0.06 0.01 0.07 -0.04 2.15 2.12 3aayA1 GLN 64 HB3 -0.06 0.12 -0.02 -0.04 2.02 2.01 3aayA1 GLN 64 HG2 -0.05 0.08 0.03 -0.04 2.40 2.42 3aayA1 GLN 64 HG3 -0.05 -0.08 0.04 -0.04 2.39 2.26 3aayA1 GLN 64 HE21 -0.06 -0.01 0.01 -0.04 6.97 6.86 3aayA1 GLN 64 HE22 -0.06 0.06 0.01 -0.04 7.69 7.67 3aayA1 PHE 65 H -0.08 0.55 -0.26 -0.55 8.34 8.00 3aayA1 PHE 65 HA -0.26 0.05 0.42 -0.75 4.62 4.08 3aayA1 PHE 65 HB2 -0.51 0.07 -0.07 -0.04 3.15 2.60 3aayA1 PHE 65 HB3 -0.62 0.09 0.03 -0.04 3.06 2.51 3aayA1 PHE 65 HD2 -0.33 0.00 -0.10 -0.04 7.28 6.81 3aayA1 PHE 65 HE2 -0.38 0.01 -0.12 -0.04 7.38 6.84 3aayA1 PHE 65 HZ -1.90 0.00 -0.16 -0.04 7.32 5.23 3aayA1 SER 66 H -0.06 0.50 -0.17 -0.55 8.46 8.18 3aayA1 SER 66 HA -0.03 -0.01 0.32 -0.75 4.49 4.02 3aayA1 SER 66 HB2 -0.01 0.04 0.22 -0.04 3.95 4.16 3aayA1 SER 66 HB3 0.06 0.34 0.14 -0.04 3.93 4.43 3aayA1 LYS 67 H -0.08 0.54 -0.14 -0.55 8.42 8.18 3aayA1 LYS 67 HA -0.05 0.02 0.44 -0.75 4.32 3.97 3aayA1 LYS 67 HB2 -0.05 0.03 0.15 -0.04 1.87 1.96 3aayA1 LYS 67 HB3 -0.07 0.09 0.15 -0.04 1.79 1.92 3aayA1 LYS 67 HG2 -0.06 0.00 -0.11 -0.04 1.46 1.26 3aayA1 LYS 67 HG3 -0.04 -0.02 0.08 -0.04 1.46 1.44 3aayA1 LYS 67 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.60 3aayA1 LYS 67 HD3 -0.05 -0.02 0.00 -0.04 1.68 1.58 3aayA1 LYS 67 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.91 3aayA1 LYS 67 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 3aayA1 LEU 68 H -0.17 0.52 -0.24 -0.55 8.37 7.93 3aayA1 LEU 68 HA -0.12 0.01 0.42 -0.75 4.35 3.90 3aayA1 LEU 68 HB2 -0.14 0.03 0.12 -0.04 1.64 1.61 3aayA1 LEU 68 HB3 -0.27 0.11 0.19 -0.04 1.64 1.62 3aayA1 LEU 68 HG -0.22 -0.00 -0.38 -0.04 1.64 0.99 3aayA1 LEU 68 HD13 -0.10 -0.02 0.03 -0.04 0.93 0.80 3aayA1 LEU 68 HD23 -0.14 0.02 -0.09 -0.04 0.89 0.64 3aayA1 LEU 69 H -0.44 0.58 -0.09 -0.55 8.37 7.88 3aayA1 LEU 69 HA -0.27 0.01 0.45 -0.75 4.35 3.78 3aayA1 LEU 69 HB2 -0.76 0.13 0.11 -0.04 1.64 1.07 3aayA1 LEU 69 HB3 -0.50 0.07 -0.08 -0.04 1.64 1.09 3aayA1 LEU 69 HG -0.45 -0.04 -0.07 -0.04 1.64 1.03 3aayA1 LEU 69 HD13 -0.78 0.02 -0.11 -0.04 0.93 0.02 3aayA1 LEU 69 HD23 -1.74 0.00 -0.16 -0.04 0.89 -1.05 3aayA1 SER 70 H -0.09 0.64 -0.09 -0.55 8.46 8.37 3aayA1 SER 70 HA 0.02 -0.07 0.43 -0.75 4.49 4.11 3aayA1 SER 70 HB2 -0.03 0.09 0.23 -0.04 3.95 4.20 3aayA1 SER 70 HB3 -0.00 0.17 0.19 -0.04 3.93 4.25 3aayA1 GLU 71 H -0.07 0.52 -0.13 -0.55 8.60 8.38 3aayA1 GLU 71 HA -0.03 0.00 0.50 -0.75 4.29 4.01 3aayA1 GLU 71 HB2 -0.07 0.10 0.17 -0.04 2.09 2.25 3aayA1 GLU 71 HB3 -0.04 -0.07 0.09 -0.04 1.99 1.92 3aayA1 GLU 71 HG2 -0.03 -0.08 0.07 -0.04 2.34 2.26 3aayA1 GLU 71 HG3 -0.05 0.35 0.20 -0.04 2.34 2.79 3aayA1 ARG 72 H -0.08 0.37 -0.23 -0.55 8.46 7.97 3aayA1 ARG 72 HA -0.04 0.06 0.56 -0.75 4.34 4.16 3aayA1 ARG 72 HB2 -0.08 0.01 0.04 -0.04 1.90 1.82 3aayA1 ARG 72 HB3 -0.05 -0.07 0.06 -0.04 1.80 1.69 3aayA1 ARG 72 HG2 -0.09 0.22 0.07 -0.04 1.67 1.83 3aayA1 ARG 72 HG3 -0.09 -0.09 -0.02 -0.04 1.67 1.42 3aayA1 ARG 72 HD2 -0.08 0.01 0.07 -0.04 3.22 3.18 3aayA1 ARG 72 HD3 -0.06 0.06 0.00 -0.04 3.22 3.18 3aayA1 GLY 73 H -0.02 0.24 -0.41 -0.55 8.43 7.69 3aayA1 GLY 73 HA2 0.02 -0.01 0.20 -0.51 4.01 3.71 3aayA1 GLY 73 HA3 0.02 0.10 0.29 -0.51 4.01 3.90 3aayA1 ILE 74 H -0.01 0.51 -0.02 -0.55 8.25 8.19 3aayA1 ILE 74 HA 0.07 0.14 0.75 -0.75 4.18 4.40 3aayA1 ILE 74 HB -0.08 -0.08 -0.01 -0.04 1.89 1.68 3aayA1 ILE 74 HG12 0.02 0.04 -0.18 -0.04 1.49 1.32 3aayA1 ILE 74 HG13 -0.00 0.05 -0.39 -0.04 1.21 0.83 3aayA1 ILE 74 HG23 0.12 -0.00 -0.24 -0.04 0.93 0.77 3aayA1 ILE 74 HD13 0.02 -0.02 -0.17 -0.04 0.88 0.66 3aayA1 ALA 75 H 0.16 0.17 0.04 -0.55 8.40 8.22 3aayA1 ALA 75 HA 0.22 0.17 0.71 -0.75 4.34 4.68 3aayA1 ALA 75 HB3 0.09 0.01 0.00 -0.04 1.41 1.47 3aayA1 ASN 76 H -0.03 0.18 0.14 -0.55 8.53 8.28 3aayA1 ASN 76 HA 0.09 0.12 0.36 -0.75 4.76 4.57 3aayA1 ASN 76 HB2 -0.14 -0.04 0.14 -0.04 2.88 2.80 3aayA1 ASN 76 HB3 -0.16 0.06 0.04 -0.04 2.79 2.68 3aayA1 ASN 76 HD21 -0.61 0.38 0.04 -0.04 7.03 6.80 3aayA1 ASN 76 HD22 -0.30 0.02 0.05 -0.04 7.74 7.46 3aayA1 GLU 77 H 0.05 -0.05 -0.27 -0.55 8.60 7.79 3aayA1 GLU 77 HA -0.01 0.19 0.61 -0.75 4.29 4.33 3aayA1 GLU 77 HB2 0.03 -0.05 0.02 -0.04 2.09 2.05 3aayA1 GLU 77 HB3 0.03 0.04 0.08 -0.04 1.99 2.09 3aayA1 GLU 77 HG2 -0.01 -0.08 -0.03 -0.04 2.34 2.17 3aayA1 GLU 77 HG3 -0.00 0.00 0.00 -0.04 2.34 2.30 3aayA1 ASP 78 H 0.17 0.06 -0.39 -0.55 8.40 7.70 3aayA1 ASP 78 HA 0.11 0.12 0.54 -0.75 4.63 4.65 3aayA1 ASP 78 HB2 0.20 0.11 0.00 -0.04 2.71 2.99 3aayA1 ASP 78 HB3 0.11 0.07 -0.26 -0.04 2.70 2.58 3aayA1 THR 79 H 0.10 0.80 0.40 -0.55 8.28 9.02 3aayA1 THR 79 HA 0.13 0.29 0.86 -0.75 4.39 4.92 3aayA1 THR 79 HB 0.10 -0.00 0.21 -0.04 4.32 4.58 3aayA1 THR 79 HG23 0.02 -0.03 -0.29 -0.04 1.22 0.87 3aayA1 VAL 80 H 0.03 0.66 0.25 -0.55 8.24 8.63 3aayA1 VAL 80 HA -0.13 0.21 0.72 -0.75 4.13 4.18 3aayA1 VAL 80 HB -0.50 -0.02 0.15 -0.04 2.12 1.71 3aayA1 VAL 80 HG13 -0.54 -0.03 -0.24 -0.04 0.97 0.12 3aayA1 VAL 80 HG23 -0.27 0.04 -0.15 -0.04 0.95 0.53 3aayA1 ILE 81 H -0.24 0.79 0.33 -0.55 8.25 8.59 3aayA1 ILE 81 HA -0.08 0.25 0.96 -0.75 4.18 4.55 3aayA1 ILE 81 HB -0.96 -0.05 0.05 -0.04 1.89 0.89 3aayA1 ILE 81 HG12 -0.32 0.11 -0.31 -0.04 1.49 0.93 3aayA1 ILE 81 HG13 -0.38 -0.01 -0.20 -0.04 1.21 0.59 3aayA1 ILE 81 HG23 0.09 -0.03 -0.27 -0.04 0.93 0.68 3aayA1 ILE 81 HD13 -0.09 0.02 -0.29 -0.04 0.88 0.47 3aayA1 LEU 82 H 0.04 0.68 0.35 -0.55 8.37 8.90 3aayA1 LEU 82 HA 0.06 0.30 0.77 -0.75 4.35 4.73 3aayA1 LEU 82 HB2 0.10 0.04 0.12 -0.04 1.64 1.85 3aayA1 LEU 82 HB3 0.09 -0.12 0.03 -0.04 1.64 1.60 3aayA1 LEU 82 HG -0.16 0.02 -0.23 -0.04 1.64 1.23 3aayA1 LEU 82 HD13 0.03 0.02 -0.19 -0.04 0.93 0.75 3aayA1 LEU 82 HD23 0.04 0.01 -0.11 -0.04 0.89 0.79 3aayA1 TYR 83 H -0.05 0.62 0.51 -0.55 8.29 8.82 3aayA1 TYR 83 HA 0.05 0.08 0.76 -0.75 4.56 4.69 3aayA1 TYR 83 HB2 0.04 -0.14 0.12 -0.04 3.06 3.04 3aayA1 TYR 83 HB3 0.08 0.12 -0.26 -0.04 2.98 2.88 3aayA1 TYR 83 HD2 0.05 -0.02 -0.20 -0.04 7.15 6.94 3aayA1 TYR 83 HE2 -0.00 0.04 -0.16 -0.04 6.85 6.68 3aayA1 GLY 84 H 0.13 0.18 0.38 -0.55 8.43 8.58 3aayA1 GLY 84 HA2 -0.12 0.10 0.32 -0.51 4.01 3.81 3aayA1 GLY 84 HA3 -0.04 0.33 0.72 -0.51 4.01 4.51 3aayA1 GLY 85 H 0.01 0.18 0.17 -0.55 8.43 8.25 3aayA1 GLY 85 HA2 -0.02 0.11 0.84 -0.51 4.01 4.42 3aayA1 GLY 85 HA3 -0.00 0.11 0.44 -0.51 4.01 4.04 3aayA1 ASN 86 H -0.10 0.22 0.19 -0.55 8.53 8.29 3aayA1 ASN 86 HA -0.36 0.14 0.38 -0.75 4.76 4.16 3aayA1 ASN 86 HB2 0.14 0.03 0.22 -0.04 2.88 3.22 3aayA1 ASN 86 HB3 -0.12 0.04 0.30 -0.04 2.79 2.96 3aayA1 ASN 86 HD21 0.03 0.07 0.07 -0.04 7.03 7.16 3aayA1 ASN 86 HD22 -0.14 0.05 0.11 -0.04 7.74 7.72 3aayA1 ASN 87 H -0.34 0.10 -0.06 -0.55 8.53 7.69 3aayA1 ASN 87 HA -0.28 0.09 0.28 -0.75 4.76 4.10 3aayA1 ASN 87 HB2 -2.34 0.08 -0.11 -0.04 2.88 0.47 3aayA1 ASN 87 HB3 -0.41 0.10 0.15 -0.04 2.79 2.59 3aayA1 ASN 87 HD21 -0.34 0.07 -0.05 -0.04 7.03 6.66 3aayA1 ASN 87 HD22 -1.82 0.01 -0.24 -0.04 7.74 5.65 3aayA1 ASN 88 H -0.18 0.18 -0.54 -0.55 8.53 7.44 3aayA1 ASN 88 HA -0.01 -0.08 0.27 -0.75 4.76 4.19 3aayA1 ASN 88 HB2 -0.04 0.03 -0.46 -0.04 2.88 2.37 3aayA1 ASN 88 HB3 0.04 0.11 0.15 -0.04 2.79 3.05 3aayA1 ASN 88 HD21 0.07 0.24 0.16 -0.04 7.03 7.47 3aayA1 ASN 88 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 3aayA1 TRP 89 H -0.38 0.44 -0.53 -0.55 7.97 6.95 3aayA1 TRP 89 HA -0.33 0.13 0.47 -0.75 4.62 4.14 3aayA1 TRP 89 HB2 -0.78 -0.01 0.10 -0.04 3.23 2.51 3aayA1 TRP 89 HB3 -0.91 -0.05 -0.19 -0.04 3.23 2.04 3aayA1 TRP 89 HD1 -0.99 0.04 -0.02 -0.04 7.22 6.22 3aayA1 TRP 89 HE1 -5.37 0.02 -0.03 -0.04 10.20 4.77 3aayA1 TRP 89 HE3 -0.58 -0.05 0.01 -0.04 7.59 6.93 3aayA1 TRP 89 HZ2 -0.19 0.01 -0.02 -0.04 7.44 7.20 3aayA1 TRP 89 HZ3 -0.18 0.00 0.01 -0.04 7.13 6.92 3aayA1 TRP 89 HH2 -0.06 0.02 -0.00 -0.04 7.19 7.11 3aayA1 PHE 90 H 0.05 0.18 -0.07 -0.55 8.34 7.95 3aayA1 PHE 90 HA -0.06 0.15 0.53 -0.75 4.62 4.49 3aayA1 PHE 90 HB2 -0.04 0.09 -0.09 -0.04 3.15 3.08 3aayA1 PHE 90 HB3 -0.04 0.04 -0.18 -0.04 3.06 2.84 3aayA1 PHE 90 HD2 -0.82 0.06 0.00 -0.04 7.28 6.48 3aayA1 PHE 90 HE2 -0.92 0.04 -0.01 -0.04 7.38 6.45 3aayA1 PHE 90 HZ -0.27 0.07 -0.01 -0.04 7.32 7.06 3aayA1 ALA 91 H 0.12 0.02 -0.34 -0.55 8.40 7.65 3aayA1 ALA 91 HA 0.14 0.10 0.45 -0.75 4.34 4.28 3aayA1 ALA 91 HB3 0.07 0.05 -0.15 -0.04 1.41 1.33 3aayA1 ALA 92 H 0.09 0.51 -0.26 -0.55 8.40 8.19 3aayA1 ALA 92 HA 0.08 0.08 0.45 -0.75 4.34 4.20 3aayA1 ALA 92 HB3 0.08 0.05 -0.00 -0.04 1.41 1.50 3aayA1 TYR 93 H 0.12 0.34 -0.34 -0.55 8.29 7.86 3aayA1 TYR 93 HA -0.11 0.04 0.44 -0.75 4.56 4.17 3aayA1 TYR 93 HB2 -0.18 0.11 0.18 -0.04 3.06 3.12 3aayA1 TYR 93 HB3 0.05 0.05 0.00 -0.04 2.98 3.04 3aayA1 TYR 93 HD2 -0.35 -0.05 -0.03 -0.04 7.15 6.68 3aayA1 TYR 93 HE2 -0.02 -0.05 -0.13 -0.04 6.85 6.61 3aayA1 ALA 94 H 0.23 0.55 -0.21 -0.55 8.40 8.43 3aayA1 ALA 94 HA 0.11 0.01 0.43 -0.75 4.34 4.14 3aayA1 ALA 94 HB3 0.35 0.01 0.02 -0.04 1.41 1.74 3aayA1 TYR 95 H 0.33 0.50 -0.28 -0.55 8.29 8.29 3aayA1 TYR 95 HA 0.23 0.03 0.34 -0.75 4.56 4.41 3aayA1 TYR 95 HB2 0.12 -0.01 0.03 -0.04 3.06 3.15 3aayA1 TYR 95 HB3 0.25 0.08 0.13 -0.04 2.98 3.40 3aayA1 TYR 95 HD2 0.42 -0.02 -0.31 -0.04 7.15 7.20 3aayA1 TYR 95 HE2 0.37 0.13 -0.13 -0.04 6.85 7.18 3aayA1 TRP 96 H 0.47 0.52 -0.23 -0.55 7.97 8.19 3aayA1 TRP 96 HA -0.10 0.04 0.41 -0.75 4.62 4.21 3aayA1 TRP 96 HB2 -0.20 0.02 0.13 -0.04 3.23 3.15 3aayA1 TRP 96 HB3 -0.21 0.12 0.18 -0.04 3.23 3.29 3aayA1 TRP 96 HD1 -3.08 0.02 0.03 -0.04 7.22 4.15 3aayA1 TRP 96 HE1 -0.87 0.39 0.15 -0.04 10.20 9.83 3aayA1 TRP 96 HE3 -0.22 0.10 -0.05 -0.04 7.59 7.38 3aayA1 TRP 96 HZ2 -0.17 0.02 0.08 -0.04 7.44 7.33 3aayA1 TRP 96 HZ3 -0.27 -0.04 -0.02 -0.04 7.13 6.75 3aayA1 TRP 96 HH2 0.23 -0.07 0.02 -0.04 7.19 7.32 3aayA1 TYR 97 H -0.02 0.47 -0.15 -0.55 8.29 8.04 3aayA1 TYR 97 HA -0.75 -0.03 0.42 -0.75 4.56 3.44 3aayA1 TYR 97 HB2 -0.04 0.12 0.10 -0.04 3.06 3.19 3aayA1 TYR 97 HB3 -0.48 -0.04 -0.05 -0.04 2.98 2.36 3aayA1 TYR 97 HD2 -0.31 -0.02 -0.04 -0.04 7.15 6.74 3aayA1 TYR 97 HE2 -0.25 -0.07 -0.06 -0.04 6.85 6.43 3aayA1 PHE 98 H 0.30 0.66 -0.14 -0.55 8.34 8.62 3aayA1 PHE 98 HA 0.12 -0.03 0.36 -0.75 4.62 4.31 3aayA1 PHE 98 HB2 -0.06 0.12 0.12 -0.04 3.15 3.29 3aayA1 PHE 98 HB3 -0.01 0.03 -0.10 -0.04 3.06 2.95 3aayA1 PHE 98 HD2 -0.03 0.14 -0.10 -0.04 7.28 7.25 3aayA1 PHE 98 HE2 -0.15 -0.03 -0.15 -0.04 7.38 7.01 3aayA1 PHE 98 HZ -0.17 -0.02 -0.15 -0.04 7.32 6.94 3aayA1 LYS 99 H -0.07 0.52 -0.17 -0.55 8.42 8.15 3aayA1 LYS 99 HA 0.03 0.14 0.42 -0.75 4.32 4.16 3aayA1 LYS 99 HB2 -0.06 0.03 0.11 -0.04 1.87 1.91 3aayA1 LYS 99 HB3 0.11 -0.04 0.02 -0.04 1.79 1.84 3aayA1 LYS 99 HG2 -0.18 0.13 -0.03 -0.04 1.46 1.33 3aayA1 LYS 99 HG3 0.38 -0.06 -0.02 -0.04 1.46 1.72 3aayA1 LYS 99 HD2 -0.05 -0.02 -0.13 -0.04 1.69 1.46 3aayA1 LYS 99 HD3 -0.43 -0.02 -0.04 -0.04 1.68 1.15 3aayA1 LYS 99 HE2 0.14 -0.07 0.01 -0.04 2.99 3.03 3aayA1 LYS 99 HE3 0.08 -0.08 0.02 -0.04 2.99 2.98 3aayA1 LEU 100 H -0.51 0.60 -0.10 -0.55 8.37 7.82 3aayA1 LEU 100 HA -0.46 -0.01 0.48 -0.75 4.35 3.61 3aayA1 LEU 100 HB2 -1.24 0.09 0.15 -0.04 1.64 0.59 3aayA1 LEU 100 HB3 -0.99 0.16 0.16 -0.04 1.64 0.93 3aayA1 LEU 100 HG -0.74 -0.14 -0.07 -0.04 1.64 0.65 3aayA1 LEU 100 HD13 -0.58 0.02 -0.07 -0.04 0.93 0.26 3aayA1 LEU 100 HD23 -0.74 -0.01 -0.05 -0.04 0.89 0.04 3aayA1 TYR 101 H -0.30 0.53 -0.28 -0.55 8.29 7.69 3aayA1 TYR 101 HA -0.08 0.20 0.58 -0.75 4.56 4.51 3aayA1 TYR 101 HB2 -0.38 0.09 0.06 -0.04 3.06 2.78 3aayA1 TYR 101 HB3 0.04 -0.12 0.17 -0.04 2.98 3.03 3aayA1 TYR 101 HD2 -0.74 0.25 -0.06 -0.04 7.15 6.55 3aayA1 TYR 101 HE2 -0.25 -0.05 -0.04 -0.04 6.85 6.46 3aayA1 GLY 102 H 0.02 0.45 -0.51 -0.55 8.43 7.84 3aayA1 GLY 102 HA2 0.06 0.06 0.25 -0.51 4.01 3.87 3aayA1 GLY 102 HA3 0.09 -0.04 0.23 -0.51 4.01 3.78 3aayA1 HIS 103 H 0.29 0.54 -0.06 -0.55 8.41 8.64 3aayA1 HIS 103 HA 0.21 0.03 0.52 -0.75 4.63 4.63 3aayA1 HIS 103 HB2 0.53 -0.03 -0.02 -0.04 3.26 3.70 3aayA1 HIS 103 HB3 0.39 -0.05 -0.11 -0.04 3.20 3.38 3aayA1 HIS 103 HD2 0.09 -0.08 -0.72 -0.04 6.97 6.21 3aayA1 HIS 103 HE1 0.32 0.12 -0.00 -0.04 7.75 8.15 3aayA1 GLU 104 H -0.27 0.13 0.20 -0.55 8.60 8.11 3aayA1 GLU 104 HA 0.03 0.12 0.44 -0.75 4.29 4.13 3aayA1 GLU 104 HB2 -0.03 0.01 0.10 -0.04 2.09 2.13 3aayA1 GLU 104 HB3 -0.11 -0.01 0.21 -0.04 1.99 2.03 3aayA1 GLU 104 HG2 -0.01 0.03 -0.33 -0.04 2.34 1.99 3aayA1 GLU 104 HG3 0.01 -0.01 -0.05 -0.04 2.34 2.25 3aayA1 LYS 105 H -0.14 0.16 0.06 -0.55 8.42 7.94 3aayA1 LYS 105 HA 0.07 0.18 0.78 -0.75 4.32 4.59 3aayA1 LYS 105 HB2 0.09 0.16 0.15 -0.04 1.87 2.23 3aayA1 LYS 105 HB3 0.06 -0.02 0.05 -0.04 1.79 1.83 3aayA1 LYS 105 HG2 0.02 0.01 -0.07 -0.04 1.46 1.38 3aayA1 LYS 105 HG3 -0.02 -0.07 0.02 -0.04 1.46 1.35 3aayA1 LYS 105 HD2 0.03 0.16 -0.05 -0.04 1.69 1.79 3aayA1 LYS 105 HD3 0.04 -0.02 -0.02 -0.04 1.68 1.64 3aayA1 LYS 105 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 3aayA1 LYS 105 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.93 3aayA1 VAL 106 H 0.11 0.47 0.20 -0.55 8.24 8.48 3aayA1 VAL 106 HA -0.01 0.20 0.84 -0.75 4.13 4.42 3aayA1 VAL 106 HB -0.08 0.02 -0.25 -0.04 2.12 1.77 3aayA1 VAL 106 HG13 -0.10 0.01 -0.21 -0.04 0.97 0.64 3aayA1 VAL 106 HG23 -0.27 -0.02 -0.08 -0.04 0.95 0.54 3aayA1 LYS 107 H 0.04 0.63 0.36 -0.55 8.42 8.90 3aayA1 LYS 107 HA 0.34 0.27 0.84 -0.75 4.32 5.02 3aayA1 LYS 107 HB2 -0.03 -0.07 -0.19 -0.04 1.87 1.54 3aayA1 LYS 107 HB3 0.02 -0.05 -0.39 -0.04 1.79 1.33 3aayA1 LYS 107 HG2 -0.00 -0.04 -0.48 -0.04 1.46 0.89 3aayA1 LYS 107 HG3 0.07 0.19 -0.75 -0.04 1.46 0.93 3aayA1 LYS 107 HD2 -0.09 -0.04 -0.33 -0.04 1.69 1.20 3aayA1 LYS 107 HD3 -0.25 -0.08 -0.31 -0.04 1.68 1.00 3aayA1 LYS 107 HE2 -0.05 0.31 -0.10 -0.04 2.99 3.10 3aayA1 LYS 107 HE3 -0.07 -0.06 -0.14 -0.04 2.99 2.68 3aayA1 LEU 108 H 0.08 0.63 0.35 -0.55 8.37 8.88 3aayA1 LEU 108 HA 0.07 0.17 1.06 -0.75 4.35 4.89 3aayA1 LEU 108 HB2 -0.20 0.04 0.15 -0.04 1.64 1.58 3aayA1 LEU 108 HB3 -0.03 -0.04 -0.04 -0.04 1.64 1.49 3aayA1 LEU 108 HG -0.46 0.06 -0.04 -0.04 1.64 1.16 3aayA1 LEU 108 HD13 -0.98 -0.02 -0.01 -0.04 0.93 -0.12 3aayA1 LEU 108 HD23 0.01 -0.00 -0.20 -0.04 0.89 0.67 3aayA1 LEU 109 H 0.14 0.63 0.26 -0.55 8.37 8.86 3aayA1 LEU 109 HA 0.18 0.18 0.70 -0.75 4.35 4.66 3aayA1 LEU 109 HB2 0.24 0.08 -0.05 -0.04 1.64 1.88 3aayA1 LEU 109 HB3 0.23 -0.07 0.19 -0.04 1.64 1.95 3aayA1 LEU 109 HG 0.18 -0.13 -0.16 -0.04 1.64 1.49 3aayA1 LEU 109 HD13 0.29 0.04 -0.30 -0.04 0.93 0.92 3aayA1 LEU 109 HD23 0.05 0.01 -0.14 -0.04 0.89 0.77 3aayA1 ASP 110 H 0.16 0.73 0.29 -0.55 8.40 9.03 3aayA1 ASP 110 HA 0.16 0.01 0.29 -0.75 4.63 4.34 3aayA1 ASP 110 HB2 0.16 0.12 0.08 -0.04 2.71 3.04 3aayA1 ASP 110 HB3 0.14 -0.10 0.18 -0.04 2.70 2.88 3aayA1 GLY 111 H -0.04 0.21 0.17 -0.55 8.43 8.22 3aayA1 GLY 111 HA2 -0.03 0.12 -0.27 -0.51 4.01 3.32 3aayA1 GLY 111 HA3 0.05 0.13 0.51 -0.51 4.01 4.19 3aayA1 GLY 112 H 0.11 0.62 -0.32 -0.55 8.43 8.30 3aayA1 GLY 112 HA2 0.19 0.08 0.40 -0.51 4.01 4.18 3aayA1 GLY 112 HA3 0.11 -0.03 0.47 -0.51 4.01 4.05 3aayA1 ARG 113 H 0.18 0.35 0.21 -0.55 8.46 8.64 3aayA1 ARG 113 HA 0.17 0.12 0.39 -0.75 4.34 4.27 3aayA1 ARG 113 HB2 0.25 -0.06 -0.13 -0.04 1.90 1.92 3aayA1 ARG 113 HB3 0.10 -0.07 -0.13 -0.04 1.80 1.66 3aayA1 ARG 113 HG2 0.10 0.02 -0.18 -0.04 1.67 1.57 3aayA1 ARG 113 HG3 0.14 0.09 -0.03 -0.04 1.67 1.82 3aayA1 ARG 113 HD2 0.16 -0.02 -0.07 -0.04 3.22 3.24 3aayA1 ARG 113 HD3 0.08 -0.13 -0.03 -0.04 3.22 3.09 3aayA1 LYS 114 H 0.06 0.11 0.03 -0.55 8.42 8.06 3aayA1 LYS 114 HA 0.05 0.03 0.42 -0.75 4.32 4.06 3aayA1 LYS 114 HB2 -0.01 -0.16 0.15 -0.04 1.87 1.80 3aayA1 LYS 114 HB3 0.01 0.17 0.15 -0.04 1.79 2.07 3aayA1 LYS 114 HG2 0.01 0.12 -0.29 -0.04 1.46 1.26 3aayA1 LYS 114 HG3 0.00 -0.04 0.02 -0.04 1.46 1.40 3aayA1 LYS 114 HD2 -0.02 -0.03 -0.20 -0.04 1.69 1.39 3aayA1 LYS 114 HD3 -0.01 0.27 -0.06 -0.04 1.68 1.83 3aayA1 LYS 114 HE2 -0.03 0.01 0.03 -0.04 2.99 2.96 3aayA1 LYS 114 HE3 -0.05 -0.19 0.05 -0.04 2.99 2.76 3aayA1 LYS 115 H 0.09 0.46 -0.23 -0.55 8.42 8.18 3aayA1 LYS 115 HA 0.05 0.05 0.48 -0.75 4.32 4.13 3aayA1 LYS 115 HB2 0.06 0.10 0.16 -0.04 1.87 2.15 3aayA1 LYS 115 HB3 0.12 0.06 -0.07 -0.04 1.79 1.86 3aayA1 LYS 115 HG2 0.08 0.06 0.02 -0.04 1.46 1.58 3aayA1 LYS 115 HG3 0.08 -0.04 -0.22 -0.04 1.46 1.24 3aayA1 LYS 115 HD2 0.02 -0.01 0.08 -0.04 1.69 1.74 3aayA1 LYS 115 HD3 0.03 -0.02 0.03 -0.04 1.68 1.67 3aayA1 LYS 115 HE2 0.01 0.03 -0.01 -0.04 2.99 2.98 3aayA1 LYS 115 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 3aayA1 TRP 116 H 0.29 0.37 -0.27 -0.55 7.97 7.82 3aayA1 TRP 116 HA -0.02 -0.00 0.34 -0.75 4.62 4.18 3aayA1 TRP 116 HB2 -0.05 0.03 0.03 -0.04 3.23 3.20 3aayA1 TRP 116 HB3 -0.02 0.03 0.09 -0.04 3.23 3.28 3aayA1 TRP 116 HD1 -0.05 0.01 -0.34 -0.04 7.22 6.80 3aayA1 TRP 116 HE1 -0.10 0.57 -0.35 -0.04 10.20 10.28 3aayA1 TRP 116 HE3 -0.05 -0.07 -0.05 -0.04 7.59 7.38 3aayA1 TRP 116 HZ2 -0.16 0.10 -0.02 -0.04 7.44 7.32 3aayA1 TRP 116 HZ3 -0.05 -0.04 -0.03 -0.04 7.13 6.97 3aayA1 TRP 116 HH2 -0.20 0.03 -0.11 -0.04 7.19 6.87 3aayA1 GLU 117 H 0.22 0.61 -0.12 -0.55 8.60 8.77 3aayA1 GLU 117 HA 0.10 0.11 0.41 -0.75 4.29 4.16 3aayA1 GLU 117 HB2 0.09 0.05 0.14 -0.04 2.09 2.32 3aayA1 GLU 117 HB3 0.06 -0.03 -0.02 -0.04 1.99 1.97 3aayA1 GLU 117 HG2 0.16 0.05 -0.05 -0.04 2.34 2.45 3aayA1 GLU 117 HG3 0.20 0.05 0.02 -0.04 2.34 2.57 3aayA1 LEU 118 H 0.04 0.60 -0.04 -0.55 8.37 8.43 3aayA1 LEU 118 HA -0.01 0.01 0.47 -0.75 4.35 4.07 3aayA1 LEU 118 HB2 0.01 0.09 0.18 -0.04 1.64 1.88 3aayA1 LEU 118 HB3 0.00 0.06 0.14 -0.04 1.64 1.80 3aayA1 LEU 118 HG -0.01 0.01 -0.03 -0.04 1.64 1.56 3aayA1 LEU 118 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 3aayA1 LEU 118 HD23 -0.00 -0.02 0.00 -0.04 0.89 0.82 3aayA1 ASP 119 H -0.06 0.47 -0.36 -0.55 8.40 7.90 3aayA1 ASP 119 HA -0.09 0.01 0.46 -0.75 4.63 4.26 3aayA1 ASP 119 HB2 -0.26 0.12 0.12 -0.04 2.71 2.65 3aayA1 ASP 119 HB3 -0.24 -0.06 0.05 -0.04 2.70 2.41 3aayA1 GLY 120 H -0.09 0.43 -0.59 -0.55 8.43 7.63 3aayA1 GLY 120 HA2 -0.07 0.04 0.28 -0.51 4.01 3.75 3aayA1 GLY 120 HA3 -0.09 -0.00 0.42 -0.51 4.01 3.83 3aayA1 ARG 121 H -0.40 0.30 -0.16 -0.55 8.46 7.64 3aayA1 ARG 121 HA -0.33 0.09 0.39 -0.75 4.34 3.73 3aayA1 ARG 121 HB2 -2.27 -0.05 -0.00 -0.04 1.90 -0.46 3aayA1 ARG 121 HB3 -1.20 0.02 0.02 -0.04 1.80 0.59 3aayA1 ARG 121 HG2 -0.56 0.04 -0.08 -0.04 1.67 1.03 3aayA1 ARG 121 HG3 -0.64 -0.00 -0.09 -0.04 1.67 0.90 3aayA1 ARG 121 HD2 -1.55 -0.08 -0.03 -0.04 3.22 1.53 3aayA1 ARG 121 HD3 -1.23 0.03 -0.05 -0.04 3.22 1.93 3aayA1 PRO 122 HA 0.04 0.03 0.31 -0.51 4.44 4.32 3aayA1 PRO 122 HB2 0.07 0.01 -0.05 -0.04 2.28 2.26 3aayA1 PRO 122 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 3aayA1 PRO 122 HG2 0.08 -0.01 0.08 -0.04 2.03 2.14 3aayA1 PRO 122 HG3 -0.01 0.04 0.09 -0.04 2.03 2.10 3aayA1 PRO 122 HD2 -0.23 0.03 0.19 -0.04 3.68 3.64 3aayA1 PRO 122 HD3 -0.12 0.18 0.22 -0.04 3.65 3.89 3aayA1 LEU 123 H 0.06 0.19 0.20 -0.55 8.37 8.28 3aayA1 LEU 123 HA 0.05 0.17 0.65 -0.75 4.35 4.47 3aayA1 LEU 123 HB2 0.03 -0.02 -0.05 -0.04 1.64 1.55 3aayA1 LEU 123 HB3 -0.05 -0.04 -0.13 -0.04 1.64 1.37 3aayA1 LEU 123 HG 0.35 0.20 -0.50 -0.04 1.64 1.65 3aayA1 LEU 123 HD13 0.13 -0.02 -0.17 -0.04 0.93 0.82 3aayA1 LEU 123 HD23 -0.10 -0.02 -0.29 -0.04 0.89 0.44 3aayA1 SER 124 H -0.26 0.82 0.34 -0.55 8.46 8.82 3aayA1 SER 124 HA -0.13 0.18 1.07 -0.75 4.49 4.85 3aayA1 SER 124 HB2 -0.07 0.01 -0.08 -0.04 3.95 3.77 3aayA1 SER 124 HB3 -0.21 0.07 0.02 -0.04 3.93 3.77 3aayA1 SER 125 H -0.13 0.11 0.18 -0.55 8.46 8.07 3aayA1 SER 125 HA -0.30 0.28 0.89 -0.75 4.49 4.62 3aayA1 SER 125 HB2 -0.05 0.03 0.19 -0.04 3.95 4.08 3aayA1 SER 125 HB3 -0.09 0.24 0.17 -0.04 3.93 4.21 3aayA1 ASP 126 H -0.09 -0.08 -0.05 -0.55 8.40 7.63 3aayA1 ASP 126 HA 0.02 0.06 0.48 -0.75 4.63 4.44 3aayA1 ASP 126 HB2 0.06 -0.04 0.02 -0.04 2.71 2.71 3aayA1 ASP 126 HB3 0.05 0.12 0.06 -0.04 2.70 2.89 3aayA1 PRO 127 HA 0.12 0.11 0.54 -0.51 4.44 4.70 3aayA1 PRO 127 HB2 0.06 -0.02 -0.05 -0.04 2.28 2.23 3aayA1 PRO 127 HB3 0.07 0.01 0.08 -0.04 2.02 2.14 3aayA1 PRO 127 HG2 0.04 -0.02 0.08 -0.04 2.03 2.09 3aayA1 PRO 127 HG3 0.06 0.08 0.09 -0.04 2.03 2.21 3aayA1 PRO 127 HD2 0.04 0.03 0.22 -0.04 3.68 3.93 3aayA1 PRO 127 HD3 0.04 0.17 0.26 -0.04 3.65 4.08 3aayA1 VAL 128 H 0.09 0.20 0.15 -0.55 8.24 8.13 3aayA1 VAL 128 HA 0.07 0.14 0.83 -0.75 4.13 4.42 3aayA1 VAL 128 HB 0.06 -0.02 0.04 -0.04 2.12 2.16 3aayA1 VAL 128 HG13 0.06 0.02 -0.32 -0.04 0.97 0.69 3aayA1 VAL 128 HG23 0.08 0.04 -0.24 -0.04 0.95 0.79 3aayA1 SER 129 H 0.05 0.28 0.09 -0.55 8.46 8.33 3aayA1 SER 129 HA 0.02 0.13 0.62 -0.75 4.49 4.51 3aayA1 SER 129 HB2 0.03 -0.04 -0.12 -0.04 3.95 3.77 3aayA1 SER 129 HB3 0.03 -0.03 0.02 -0.04 3.93 3.91 3aayA1 ARG 130 H 0.02 0.21 0.07 -0.55 8.46 8.20 3aayA1 ARG 130 HA 0.04 0.15 0.93 -0.75 4.34 4.70 3aayA1 ARG 130 HB2 0.02 0.17 0.04 -0.04 1.90 2.08 3aayA1 ARG 130 HB3 0.04 0.13 0.04 -0.04 1.80 1.96 3aayA1 ARG 130 HG2 0.06 -0.02 0.02 -0.04 1.67 1.68 3aayA1 ARG 130 HG3 0.05 -0.13 -0.15 -0.04 1.67 1.40 3aayA1 ARG 130 HD2 0.06 -0.04 -0.01 -0.04 3.22 3.19 3aayA1 ARG 130 HD3 0.03 0.13 0.00 -0.04 3.22 3.34 3aayA1 PRO 131 HA 0.02 -0.03 0.52 -0.51 4.44 4.44 3aayA1 PRO 131 HB2 0.03 0.06 0.02 -0.04 2.28 2.34 3aayA1 PRO 131 HB3 0.02 -0.03 0.10 -0.04 2.02 2.07 3aayA1 PRO 131 HG2 0.03 0.00 0.09 -0.04 2.03 2.11 3aayA1 PRO 131 HG3 0.02 0.00 0.07 -0.04 2.03 2.09 3aayA1 PRO 131 HD2 0.04 0.11 0.21 -0.04 3.68 4.00 3aayA1 PRO 131 HD3 0.03 0.16 0.23 -0.04 3.65 4.03 3aayA1 VAL 132 H 0.01 -0.02 0.18 -0.55 8.24 7.86 3aayA1 VAL 132 HA 0.01 0.17 0.35 -0.75 4.13 3.90 3aayA1 VAL 132 HB -0.00 0.12 0.10 -0.04 2.12 2.30 3aayA1 VAL 132 HG13 -0.00 0.01 0.14 -0.04 0.97 1.08 3aayA1 VAL 132 HG23 0.00 -0.05 -0.05 -0.04 0.95 0.81 3aayA1 THR 133 H 0.02 0.51 0.35 -0.55 8.28 8.61 3aayA1 THR 133 HA 0.03 0.16 0.79 -0.75 4.39 4.62 3aayA1 THR 133 HB 0.07 -0.14 -0.15 -0.04 4.32 4.06 3aayA1 THR 133 HG23 0.05 0.03 -0.42 -0.04 1.22 0.84 3aayA1 SER 134 H 0.03 0.16 0.05 -0.55 8.46 8.15 3aayA1 SER 134 HA 0.03 0.21 0.91 -0.75 4.49 4.89 3aayA1 SER 134 HB2 0.01 0.02 0.02 -0.04 3.95 3.96 3aayA1 SER 134 HB3 0.00 -0.04 0.18 -0.04 3.93 4.04 3aayA1 TYR 135 H 0.11 0.22 -0.03 -0.55 8.29 8.04 3aayA1 TYR 135 HA 0.01 0.02 0.77 -0.75 4.56 4.60 3aayA1 TYR 135 HB2 -0.04 0.24 -0.07 -0.04 3.06 3.15 3aayA1 TYR 135 HB3 -0.10 0.05 0.11 -0.04 2.98 2.99 3aayA1 TYR 135 HD2 0.00 -0.03 -0.47 -0.04 7.15 6.61 3aayA1 TYR 135 HE2 0.29 0.07 -0.31 -0.04 6.85 6.86 3aayA1 THR 136 H -0.45 0.19 0.11 -0.55 8.28 7.58 3aayA1 THR 136 HA 0.03 0.13 0.90 -0.75 4.39 4.69 3aayA1 THR 136 HB -0.09 -0.01 0.11 -0.04 4.32 4.28 3aayA1 THR 136 HG23 -0.01 0.04 -0.08 -0.04 1.22 1.12 3aayA1 ALA 137 H 0.13 0.07 0.05 -0.55 8.40 8.10 3aayA1 ALA 137 HA 0.26 0.16 0.48 -0.75 4.34 4.49 3aayA1 ALA 137 HB3 0.21 -0.00 0.07 -0.04 1.41 1.64 3aayA1 SER 138 H 0.17 0.54 0.21 -0.55 8.46 8.83 3aayA1 SER 138 HA 0.06 0.09 0.80 -0.75 4.49 4.69 3aayA1 SER 138 HB2 0.09 0.04 -0.17 -0.04 3.95 3.88 3aayA1 SER 138 HB3 0.05 -0.01 0.09 -0.04 3.93 4.03 3aayA1 PRO 139 HA 0.13 -0.02 0.54 -0.51 4.44 4.57 3aayA1 PRO 139 HB2 0.04 0.08 0.02 -0.04 2.28 2.37 3aayA1 PRO 139 HB3 0.04 -0.05 0.12 -0.04 2.02 2.09 3aayA1 PRO 139 HG2 0.03 0.07 0.03 -0.04 2.03 2.11 3aayA1 PRO 139 HG3 0.03 -0.00 0.07 -0.04 2.03 2.09 3aayA1 PRO 139 HD2 0.05 0.11 0.19 -0.04 3.68 3.98 3aayA1 PRO 139 HD3 0.04 0.11 0.18 -0.04 3.65 3.94 3aayA1 PRO 140 HA -0.25 0.32 0.29 -0.51 4.44 4.29 3aayA1 PRO 140 HB2 -0.06 -0.04 -0.09 -0.04 2.28 2.05 3aayA1 PRO 140 HB3 -0.25 0.02 0.04 -0.04 2.02 1.78 3aayA1 PRO 140 HG2 0.04 0.00 0.10 -0.04 2.03 2.13 3aayA1 PRO 140 HG3 0.06 -0.02 0.08 -0.04 2.03 2.11 3aayA1 PRO 140 HD2 0.09 0.03 0.24 -0.04 3.68 4.00 3aayA1 PRO 140 HD3 0.27 0.06 0.21 -0.04 3.65 4.14 3aayA1 ASP 141 H -0.19 0.65 0.34 -0.55 8.40 8.66 3aayA1 ASP 141 HA -0.01 0.09 0.86 -0.75 4.63 4.81 3aayA1 ASP 141 HB2 -0.03 0.13 0.19 -0.04 2.71 2.95 3aayA1 ASP 141 HB3 -0.10 0.06 0.33 -0.04 2.70 2.95 3aayA1 ASN 142 H 0.03 0.32 0.04 -0.55 8.53 8.37 3aayA1 ASN 142 HA 0.05 0.07 0.37 -0.75 4.76 4.49 3aayA1 ASN 142 HB2 0.11 0.04 0.08 -0.04 2.88 3.08 3aayA1 ASN 142 HB3 0.23 0.03 0.15 -0.04 2.79 3.15 3aayA1 ASN 142 HD21 0.15 -0.03 -0.02 -0.04 7.03 7.09 3aayA1 ASN 142 HD22 0.12 0.01 0.01 -0.04 7.74 7.84 3aayA1 THR 143 H 0.06 0.08 -0.46 -0.55 8.28 7.40 3aayA1 THR 143 HA 0.10 0.10 0.58 -0.75 4.39 4.41 3aayA1 THR 143 HB 0.09 0.04 0.11 -0.04 4.32 4.53 3aayA1 THR 143 HG23 0.06 -0.02 0.02 -0.04 1.22 1.24 3aayA1 ILE 144 H 0.07 0.34 -0.23 -0.55 8.25 7.88 3aayA1 ILE 144 HA 0.33 0.41 1.03 -0.75 4.18 5.19 3aayA1 ILE 144 HB 0.31 -0.07 0.22 -0.04 1.89 2.31 3aayA1 ILE 144 HG12 -0.10 0.26 0.13 -0.04 1.49 1.73 3aayA1 ILE 144 HG13 -0.29 -0.09 -0.10 -0.04 1.21 0.69 3aayA1 ILE 144 HG23 0.39 0.01 -0.08 -0.04 0.93 1.21 3aayA1 ILE 144 HD13 -0.43 -0.02 -0.06 -0.04 0.88 0.33 3aayA1 ARG 145 H 0.12 0.45 -0.19 -0.55 8.46 8.29 3aayA1 ARG 145 HA 0.29 0.21 1.01 -0.75 4.34 5.09 3aayA1 ARG 145 HB2 0.18 0.02 -0.08 -0.04 1.90 1.98 3aayA1 ARG 145 HB3 0.01 -0.02 0.07 -0.04 1.80 1.82 3aayA1 ARG 145 HG2 -0.63 -0.02 -0.15 -0.04 1.67 0.82 3aayA1 ARG 145 HG3 0.29 0.01 0.15 -0.04 1.67 2.07 3aayA1 ARG 145 HD2 0.32 0.03 -0.03 -0.04 3.22 3.51 3aayA1 ARG 145 HD3 0.04 -0.02 -0.05 -0.04 3.22 3.15 3aayA1 ALA 146 H 0.02 0.56 0.18 -0.55 8.40 8.61 3aayA1 ALA 146 HA 0.01 0.23 0.89 -0.75 4.34 4.72 3aayA1 ALA 146 HB3 0.02 -0.00 -0.14 -0.04 1.41 1.25 3aayA1 PHE 147 H 0.17 0.19 0.12 -0.55 8.34 8.27 3aayA1 PHE 147 HA 0.19 0.18 0.89 -0.75 4.62 5.13 3aayA1 PHE 147 HB2 0.04 -0.00 0.06 -0.04 3.15 3.20 3aayA1 PHE 147 HB3 0.06 -0.05 0.13 -0.04 3.06 3.16 3aayA1 PHE 147 HD2 0.08 0.00 0.00 -0.04 7.28 7.32 3aayA1 PHE 147 HE2 0.04 0.04 -0.03 -0.04 7.38 7.39 3aayA1 PHE 147 HZ 0.03 0.03 -0.04 -0.04 7.32 7.30 3aayA1 ARG 148 H 0.28 0.20 0.14 -0.55 8.46 8.54 3aayA1 ARG 148 HA -0.11 0.07 0.18 -0.75 4.34 3.73 3aayA1 ARG 148 HB2 0.04 0.11 0.00 -0.04 1.90 2.01 3aayA1 ARG 148 HB3 0.19 0.02 0.09 -0.04 1.80 2.06 3aayA1 ARG 148 HG2 0.12 -0.08 0.13 -0.04 1.67 1.80 3aayA1 ARG 148 HG3 0.04 0.01 0.01 -0.04 1.67 1.69 3aayA1 ARG 148 HD2 -0.00 0.07 -0.03 -0.04 3.22 3.22 3aayA1 ARG 148 HD3 0.06 0.02 0.01 -0.04 3.22 3.27 3aayA1 ASP 149 H 0.07 0.08 -0.11 -0.55 8.40 7.89 3aayA1 ASP 149 HA -0.00 0.13 0.40 -0.75 4.63 4.41 3aayA1 ASP 149 HB2 0.02 -0.03 0.05 -0.04 2.71 2.70 3aayA1 ASP 149 HB3 0.01 0.08 0.01 -0.04 2.70 2.76 3aayA1 GLU 150 H 0.06 0.09 -0.22 -0.55 8.60 7.98 3aayA1 GLU 150 HA 0.02 0.15 0.57 -0.75 4.29 4.27 3aayA1 GLU 150 HB2 0.04 0.08 0.04 -0.04 2.09 2.22 3aayA1 GLU 150 HB3 0.08 -0.04 0.06 -0.04 1.99 2.04 3aayA1 GLU 150 HG2 0.06 0.09 0.14 -0.04 2.34 2.59 3aayA1 GLU 150 HG3 0.02 0.07 -0.17 -0.04 2.34 2.21 3aayA1 VAL 151 H -0.11 0.35 -0.19 -0.55 8.24 7.74 3aayA1 VAL 151 HA -0.12 0.08 0.39 -0.75 4.13 3.73 3aayA1 VAL 151 HB -0.33 0.08 0.03 -0.04 2.12 1.86 3aayA1 VAL 151 HG13 -0.30 0.01 -0.23 -0.04 0.97 0.41 3aayA1 VAL 151 HG23 -0.89 0.01 -0.19 -0.04 0.95 -0.16 3aayA1 LEU 152 H -0.02 0.50 -0.07 -0.55 8.37 8.24 3aayA1 LEU 152 HA 0.09 0.07 0.50 -0.75 4.35 4.26 3aayA1 LEU 152 HB2 0.00 0.05 0.15 -0.04 1.64 1.80 3aayA1 LEU 152 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 3aayA1 LEU 152 HG 0.02 -0.03 0.05 -0.04 1.64 1.64 3aayA1 LEU 152 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.74 3aayA1 LEU 152 HD23 -0.04 0.01 0.04 -0.04 0.89 0.87 3aayA1 ALA 153 H 0.00 0.35 -0.29 -0.55 8.40 7.92 3aayA1 ALA 153 HA 0.01 0.07 0.46 -0.75 4.34 4.13 3aayA1 ALA 153 HB3 0.01 -0.02 0.10 -0.04 1.41 1.46 3aayA1 ALA 154 H 0.00 0.24 -0.64 -0.55 8.40 7.46 3aayA1 ALA 154 HA 0.02 0.09 0.57 -0.75 4.34 4.27 3aayA1 ALA 154 HB3 0.00 -0.01 0.03 -0.04 1.41 1.39 3aayA1 ILE 155 H 0.02 0.34 -0.33 -0.55 8.25 7.74 3aayA1 ILE 155 HA 0.04 0.04 0.36 -0.75 4.18 3.86 3aayA1 ILE 155 HB 0.04 0.07 0.13 -0.04 1.89 2.09 3aayA1 ILE 155 HG12 0.04 -0.01 0.02 -0.04 1.49 1.50 3aayA1 ILE 155 HG13 0.04 0.12 0.14 -0.04 1.21 1.47 3aayA1 ILE 155 HG23 0.05 0.02 -0.11 -0.04 0.93 0.86 3aayA1 ILE 155 HD13 0.11 -0.02 0.08 -0.04 0.88 1.01 3aayA1 ASN 156 H 0.04 0.18 0.19 -0.55 8.53 8.40 3aayA1 ASN 156 HA 0.04 0.00 0.31 -0.75 4.76 4.35 3aayA1 ASN 156 HB2 0.03 0.23 -0.10 -0.04 2.88 3.00 3aayA1 ASN 156 HB3 0.03 -0.05 0.17 -0.04 2.79 2.90 3aayA1 ASN 156 HD21 0.04 -0.05 -0.09 -0.04 7.03 6.89 3aayA1 ASN 156 HD22 0.03 0.04 -0.12 -0.04 7.74 7.64 3aayA1 VAL 157 H 0.03 0.52 -0.39 -0.55 8.24 7.86 3aayA1 VAL 157 HA 0.02 0.15 0.95 -0.75 4.13 4.50 3aayA1 VAL 157 HB 0.02 -0.01 0.03 -0.04 2.12 2.13 3aayA1 VAL 157 HG13 0.02 -0.04 -0.10 -0.04 0.97 0.81 3aayA1 VAL 157 HG23 0.02 0.05 -0.15 -0.04 0.95 0.83 3aayA1 LYS 158 H 0.03 0.48 0.21 -0.55 8.42 8.58 3aayA1 LYS 158 HA 0.02 0.15 0.89 -0.75 4.32 4.62 3aayA1 LYS 158 HB2 0.03 -0.03 -0.05 -0.04 1.87 1.77 3aayA1 LYS 158 HB3 0.03 0.09 -0.16 -0.04 1.79 1.71 3aayA1 LYS 158 HG2 0.03 -0.02 -0.14 -0.04 1.46 1.29 3aayA1 LYS 158 HG3 0.03 -0.03 -0.21 -0.04 1.46 1.21 3aayA1 LYS 158 HD2 0.03 -0.03 -0.19 -0.04 1.69 1.47 3aayA1 LYS 158 HD3 0.04 -0.01 -0.32 -0.04 1.68 1.36 3aayA1 LYS 158 HE2 0.04 -0.02 -0.08 -0.04 2.99 2.88 3aayA1 LYS 158 HE3 0.03 0.01 -0.11 -0.04 2.99 2.88 3aayA1 ASN 159 H 0.01 0.59 0.24 -0.55 8.53 8.82 3aayA1 ASN 159 HA 0.03 0.09 0.64 -0.75 4.76 4.77 3aayA1 ASN 159 HB2 -0.02 -0.08 0.08 -0.04 2.88 2.82 3aayA1 ASN 159 HB3 -0.01 -0.03 -0.04 -0.04 2.79 2.67 3aayA1 ASN 159 HD21 -0.03 0.42 0.08 -0.04 7.03 7.46 3aayA1 ASN 159 HD22 -0.06 -0.00 -0.23 -0.04 7.74 7.40 3aayA1 LEU 160 H 0.07 0.28 0.11 -0.55 8.37 8.28 3aayA1 LEU 160 HA 0.13 0.26 0.94 -0.75 4.35 4.92 3aayA1 LEU 160 HB2 0.16 -0.02 0.08 -0.04 1.64 1.83 3aayA1 LEU 160 HB3 0.25 -0.08 -0.06 -0.04 1.64 1.71 3aayA1 LEU 160 HG 0.07 0.17 -0.32 -0.04 1.64 1.52 3aayA1 LEU 160 HD13 0.03 0.01 -0.19 -0.04 0.93 0.74 3aayA1 LEU 160 HD23 0.04 0.02 -0.19 -0.04 0.89 0.71 3aayA1 ILE 161 H 0.11 0.70 0.27 -0.55 8.25 8.77 3aayA1 ILE 161 HA -0.00 0.28 0.86 -0.75 4.18 4.56 3aayA1 ILE 161 HB 0.01 -0.11 0.15 -0.04 1.89 1.90 3aayA1 ILE 161 HG12 0.00 0.06 -0.18 -0.04 1.49 1.32 3aayA1 ILE 161 HG13 -0.05 -0.01 -0.14 -0.04 1.21 0.98 3aayA1 ILE 161 HG23 0.06 0.01 -0.17 -0.04 0.93 0.79 3aayA1 ILE 161 HD13 0.02 0.01 -0.29 -0.04 0.88 0.59 3aayA1 ASP 162 H -0.14 0.86 0.33 -0.55 8.40 8.90 3aayA1 ASP 162 HA -0.99 0.08 0.72 -0.75 4.63 3.69 3aayA1 ASP 162 HB2 -0.08 0.03 -0.02 -0.04 2.71 2.60 3aayA1 ASP 162 HB3 -0.09 0.04 0.03 -0.04 2.70 2.64 3aayA1 VAL 163 H -0.30 0.53 0.23 -0.55 8.24 8.14 3aayA1 VAL 163 HA -0.09 0.37 0.51 -0.75 4.13 4.17 3aayA1 VAL 163 HB 0.10 -0.12 0.19 -0.04 2.12 2.25 3aayA1 VAL 163 HG13 -0.00 0.07 -0.13 -0.04 0.97 0.86 3aayA1 VAL 163 HG23 -0.12 0.04 -0.23 -0.04 0.95 0.60 3aayA1 ARG 164 H -0.16 0.08 -0.20 -0.55 8.46 7.63 3aayA1 ARG 164 HA -0.04 0.03 0.55 -0.75 4.34 4.14 3aayA1 ARG 164 HB2 -0.06 0.09 -0.02 -0.04 1.90 1.86 3aayA1 ARG 164 HB3 -0.05 -0.10 0.18 -0.04 1.80 1.79 3aayA1 ARG 164 HG2 -0.07 -0.00 0.17 -0.04 1.67 1.73 3aayA1 ARG 164 HG3 -0.11 -0.08 0.16 -0.04 1.67 1.60 3aayA1 ARG 164 HD2 -0.07 0.03 0.04 -0.04 3.22 3.17 3aayA1 ARG 164 HD3 0.05 0.01 0.03 -0.04 3.22 3.26 3aayA1 SER 165 H -0.01 0.08 0.17 -0.55 8.46 8.15 3aayA1 SER 165 HA -0.03 0.20 0.54 -0.75 4.49 4.44 3aayA1 SER 165 HB2 -0.00 0.07 0.14 -0.04 3.95 4.12 3aayA1 SER 165 HB3 0.02 0.05 0.15 -0.04 3.93 4.11 3aayA1 PRO 166 HA -0.00 0.16 0.36 -0.51 4.44 4.44 3aayA1 PRO 166 HB2 -0.02 -0.01 0.05 -0.04 2.28 2.27 3aayA1 PRO 166 HB3 -0.04 0.14 0.09 -0.04 2.02 2.18 3aayA1 PRO 166 HG2 -0.07 0.05 0.10 -0.04 2.03 2.07 3aayA1 PRO 166 HG3 -0.11 0.14 0.09 -0.04 2.03 2.10 3aayA1 PRO 166 HD2 -0.04 0.05 0.23 -0.04 3.68 3.88 3aayA1 PRO 166 HD3 -0.08 0.19 0.23 -0.04 3.65 3.95 3aayA1 ASP 167 H 0.00 0.09 -0.24 -0.55 8.40 7.71 3aayA1 ASP 167 HA 0.02 0.13 0.38 -0.75 4.63 4.40 3aayA1 ASP 167 HB2 0.01 -0.03 0.01 -0.04 2.71 2.65 3aayA1 ASP 167 HB3 0.01 0.01 -0.09 -0.04 2.70 2.58 3aayA1 GLU 168 H 0.00 0.05 -0.24 -0.55 8.60 7.87 3aayA1 GLU 168 HA -0.05 0.27 0.62 -0.75 4.29 4.37 3aayA1 GLU 168 HB2 -0.03 -0.05 0.11 -0.04 2.09 2.08 3aayA1 GLU 168 HB3 -0.12 0.12 -0.04 -0.04 1.99 1.91 3aayA1 GLU 168 HG2 -0.03 0.18 -0.14 -0.04 2.34 2.31 3aayA1 GLU 168 HG3 -0.01 -0.13 -0.06 -0.04 2.34 2.10 3aayA1 PHE 169 H 0.09 0.42 -0.23 -0.55 8.34 8.07 3aayA1 PHE 169 HA -0.15 0.08 0.22 -0.75 4.62 4.01 3aayA1 PHE 169 HB2 -0.15 -0.06 -0.12 -0.04 3.15 2.79 3aayA1 PHE 169 HB3 -0.10 0.05 0.04 -0.04 3.06 3.00 3aayA1 PHE 169 HD2 -0.15 -0.05 -0.19 -0.04 7.28 6.84 3aayA1 PHE 169 HE2 -0.30 -0.03 -0.20 -0.04 7.38 6.81 3aayA1 PHE 169 HZ -0.57 0.24 -0.10 -0.04 7.32 6.85 3aayA1 SER 170 H 0.10 0.39 -0.24 -0.55 8.46 8.16 3aayA1 SER 170 HA -0.04 0.29 0.18 -0.75 4.49 4.17 3aayA1 SER 170 HB2 0.04 -0.21 0.01 -0.04 3.95 3.74 3aayA1 SER 170 HB3 0.11 0.17 -0.04 -0.04 3.93 4.13 3aayA1 GLY 171 H -0.07 0.25 -0.54 -0.55 8.43 7.53 3aayA1 GLY 171 HA2 -0.09 0.08 0.29 -0.51 4.01 3.77 3aayA1 GLY 171 HA3 -0.07 0.13 0.52 -0.51 4.01 4.07 3aayA1 LYS 172 H -0.01 0.09 -0.11 -0.55 8.42 7.83 3aayA1 LYS 172 HA 0.00 0.07 0.46 -0.75 4.32 4.10 3aayA1 LYS 172 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 3aayA1 LYS 172 HB3 0.01 0.01 0.14 -0.04 1.79 1.90 3aayA1 LYS 172 HG2 0.01 -0.01 -0.33 -0.04 1.46 1.09 3aayA1 LYS 172 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 3aayA1 LYS 172 HD2 0.01 -0.07 -0.03 -0.04 1.69 1.56 3aayA1 LYS 172 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.57 3aayA1 LYS 172 HE2 0.01 0.02 -0.00 -0.04 2.99 2.97 3aayA1 LYS 172 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 3aayA1 ILE 173 H -0.01 0.37 -0.16 -0.55 8.25 7.90 3aayA1 ILE 173 HA 0.02 0.20 0.72 -0.75 4.18 4.37 3aayA1 ILE 173 HB 0.02 -0.08 -0.00 -0.04 1.89 1.79 3aayA1 ILE 173 HG12 -0.00 0.02 -0.44 -0.04 1.49 1.03 3aayA1 ILE 173 HG13 0.01 0.01 -0.49 -0.04 1.21 0.70 3aayA1 ILE 173 HG23 0.01 0.01 -0.25 -0.04 0.93 0.66 3aayA1 ILE 173 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.71 3aayA1 LEU 174 H 0.04 0.11 0.06 -0.55 8.37 8.04 3aayA1 LEU 174 HA 0.07 0.17 0.46 -0.75 4.35 4.29 3aayA1 LEU 174 HB2 0.07 0.06 0.04 -0.04 1.64 1.77 3aayA1 LEU 174 HB3 0.07 -0.13 0.09 -0.04 1.64 1.63 3aayA1 LEU 174 HG 0.10 0.09 -0.11 -0.04 1.64 1.69 3aayA1 LEU 174 HD13 0.14 -0.11 -0.30 -0.04 0.93 0.61 3aayA1 LEU 174 HD23 0.22 0.01 -0.35 -0.04 0.89 0.73 3aayA1 ALA 175 H 0.05 -0.00 -0.07 -0.55 8.40 7.83 3aayA1 ALA 175 HA 0.04 0.11 0.10 -0.75 4.34 3.83 3aayA1 ALA 175 HB3 0.09 0.06 0.01 -0.04 1.41 1.53 3aayA1 GLN 181 HA 0.06 0.00 0.19 -0.75 4.36 3.86 3aayA1 GLU 182 H 0.07 0.21 -0.20 -0.55 8.60 8.14 3aayA1 GLU 182 HA 0.09 0.21 0.80 -0.75 4.29 4.64 3aayA1 GLU 182 HB2 0.07 -0.00 -0.03 -0.04 2.09 2.09 3aayA1 GLU 182 HB3 0.08 -0.05 0.06 -0.04 1.99 2.04 3aayA1 GLU 182 HG2 0.10 0.07 -0.14 -0.04 2.34 2.33 3aayA1 GLU 182 HG3 0.09 -0.00 -0.17 -0.04 2.34 2.22 3aayA1 GLN 183 H 0.07 0.25 -0.42 -0.55 8.47 7.83 3aayA1 GLN 183 HA 0.12 0.10 0.46 -0.75 4.36 4.28 3aayA1 GLN 183 HB2 0.06 0.03 -0.09 -0.04 2.15 2.11 3aayA1 GLN 183 HB3 0.07 0.05 0.04 -0.04 2.02 2.14 3aayA1 GLN 183 HG2 0.06 -0.07 -0.12 -0.04 2.40 2.23 3aayA1 GLN 183 HG3 0.05 0.02 -0.03 -0.04 2.39 2.39 3aayA1 GLN 183 HE21 0.06 -0.06 0.10 -0.04 6.97 7.03 3aayA1 GLN 183 HE22 0.06 0.06 0.45 -0.04 7.69 8.22 3aayA1 SER 184 H 0.13 0.20 0.10 -0.55 8.46 8.34 3aayA1 SER 184 HA 0.01 0.19 0.49 -0.75 4.49 4.42 3aayA1 SER 184 HB2 -0.17 -0.08 -0.11 -0.04 3.95 3.55 3aayA1 SER 184 HB3 0.06 0.03 -0.30 -0.04 3.93 3.68 3aayA1 GLN 185 H -0.04 0.40 0.01 -0.55 8.47 8.29 3aayA1 GLN 185 HA 0.03 0.03 0.59 -0.75 4.36 4.25 3aayA1 GLN 185 HB2 -0.05 0.27 0.33 -0.04 2.15 2.65 3aayA1 GLN 185 HB3 -0.01 -0.05 0.05 -0.04 2.02 1.97 3aayA1 GLN 185 HG2 -0.02 -0.06 -0.00 -0.04 2.40 2.28 3aayA1 GLN 185 HG3 -0.03 0.03 0.06 -0.04 2.39 2.41 3aayA1 GLN 185 HE21 0.00 -0.04 0.00 -0.04 6.97 6.89 3aayA1 GLN 185 HE22 -0.00 -0.01 -0.02 -0.04 7.69 7.62 3aayA1 ARG 186 H 0.11 0.23 0.07 -0.55 8.46 8.31 3aayA1 ARG 186 HA 0.12 0.15 0.89 -0.75 4.34 4.74 3aayA1 ARG 186 HB2 0.11 0.00 0.01 -0.04 1.90 1.99 3aayA1 ARG 186 HB3 0.17 0.12 -0.01 -0.04 1.80 2.05 3aayA1 ARG 186 HG2 0.02 -0.07 -0.45 -0.04 1.67 1.13 3aayA1 ARG 186 HG3 0.03 -0.03 -0.09 -0.04 1.67 1.54 3aayA1 ARG 186 HD2 0.07 0.01 0.06 -0.04 3.22 3.32 3aayA1 ARG 186 HD3 0.05 0.19 0.13 -0.04 3.22 3.55 3aayA1 PRO 187 HA 0.21 0.17 0.77 -0.51 4.44 5.08 3aayA1 PRO 187 HB2 0.01 0.04 0.03 -0.04 2.28 2.32 3aayA1 PRO 187 HB3 0.06 -0.10 -0.10 -0.04 2.02 1.84 3aayA1 PRO 187 HG2 0.05 0.04 0.01 -0.04 2.03 2.09 3aayA1 PRO 187 HG3 0.06 -0.01 0.00 -0.04 2.03 2.03 3aayA1 PRO 187 HD2 0.11 0.09 0.21 -0.04 3.68 4.04 3aayA1 PRO 187 HD3 0.10 0.11 0.15 -0.04 3.65 3.98 3aayA1 GLY 188 H -0.28 0.25 0.21 -0.55 8.43 8.06 3aayA1 GLY 188 HA2 -0.26 0.04 0.15 -0.51 4.01 3.43 3aayA1 GLY 188 HA3 -0.12 0.16 0.84 -0.51 4.01 4.38 3aayA1 HIS 189 H -0.61 0.62 0.32 -0.55 8.41 8.19 3aayA1 HIS 189 HA -0.71 0.06 0.67 -0.75 4.63 3.90 3aayA1 HIS 189 HB2 -0.09 -0.15 0.08 -0.04 3.26 3.06 3aayA1 HIS 189 HB3 -0.61 0.02 -0.03 -0.04 3.20 2.54 3aayA1 HIS 189 HD2 -0.07 0.27 -0.37 -0.04 6.97 6.75 3aayA1 HIS 189 HE1 -0.36 0.25 -0.26 -0.04 7.75 7.33 3aayA1 ILE 190 H 0.29 0.04 0.06 -0.55 8.25 8.08 3aayA1 ILE 190 HA 0.04 0.27 0.58 -0.75 4.18 4.32 3aayA1 ILE 190 HB -0.03 -0.07 0.01 -0.04 1.89 1.77 3aayA1 ILE 190 HG12 -1.27 0.11 -0.10 -0.04 1.49 0.19 3aayA1 ILE 190 HG13 -0.37 -0.11 -0.03 -0.04 1.21 0.67 3aayA1 ILE 190 HG23 -0.14 0.06 -0.09 -0.04 0.93 0.71 3aayA1 ILE 190 HD13 -0.79 -0.02 -0.14 -0.04 0.88 -0.11 3aayA1 PRO 191 HA 0.10 0.00 0.27 -0.51 4.44 4.31 3aayA1 PRO 191 HB2 0.07 0.01 0.03 -0.04 2.28 2.34 3aayA1 PRO 191 HB3 0.05 0.02 -0.01 -0.04 2.02 2.05 3aayA1 PRO 191 HG2 0.08 0.01 -0.11 -0.04 2.03 1.97 3aayA1 PRO 191 HG3 0.04 0.02 -0.32 -0.04 2.03 1.73 3aayA1 PRO 191 HD2 0.11 0.08 0.12 -0.04 3.68 3.94 3aayA1 PRO 191 HD3 0.14 0.36 0.10 -0.04 3.65 4.20 3aayA1 GLY 192 H 0.18 0.15 0.16 -0.55 8.43 8.36 3aayA1 GLY 192 HA2 0.10 -0.00 0.36 -0.51 4.01 3.96 3aayA1 GLY 192 HA3 0.09 0.05 0.56 -0.51 4.01 4.19 3aayA1 ALA 193 H 0.23 0.48 -0.31 -0.55 8.40 8.25 3aayA1 ALA 193 HA 0.15 0.07 0.52 -0.75 4.34 4.33 3aayA1 ALA 193 HB3 0.32 -0.05 0.01 -0.04 1.41 1.65 3aayA1 ILE 194 H 0.05 0.53 0.41 -0.55 8.25 8.69 3aayA1 ILE 194 HA -0.09 0.19 0.93 -0.75 4.18 4.44 3aayA1 ILE 194 HB -0.10 0.09 0.03 -0.04 1.89 1.86 3aayA1 ILE 194 HG12 0.01 0.02 0.02 -0.04 1.49 1.50 3aayA1 ILE 194 HG13 -0.03 -0.14 -0.17 -0.04 1.21 0.83 3aayA1 ILE 194 HG23 0.00 0.04 -0.05 -0.04 0.93 0.88 3aayA1 ILE 194 HD13 0.01 0.01 -0.37 -0.04 0.88 0.49 3aayA1 ASN 195 H -0.57 0.22 0.12 -0.55 8.53 7.76 3aayA1 ASN 195 HA -0.50 0.29 0.81 -0.75 4.76 4.60 3aayA1 ASN 195 HB2 -2.74 0.01 -0.01 -0.04 2.88 0.10 3aayA1 ASN 195 HB3 -0.84 -0.01 0.17 -0.04 2.79 2.07 3aayA1 ASN 195 HD21 -0.21 0.25 -0.28 -0.04 7.03 6.76 3aayA1 ASN 195 HD22 -0.35 0.42 -0.01 -0.04 7.74 7.76 3aayA1 VAL 196 H -0.19 0.39 0.02 -0.55 8.24 7.92 3aayA1 VAL 196 HA -0.21 0.17 0.57 -0.75 4.13 3.90 3aayA1 VAL 196 HB 0.04 -0.08 0.04 -0.04 2.12 2.07 3aayA1 VAL 196 HG13 -0.42 0.01 -0.15 -0.04 0.97 0.36 3aayA1 VAL 196 HG23 -0.12 0.01 -0.24 -0.04 0.95 0.57 3aayA1 PRO 197 HA -0.07 0.29 0.35 -0.51 4.44 4.49 3aayA1 PRO 197 HB2 -0.22 -0.10 0.05 -0.04 2.28 1.96 3aayA1 PRO 197 HB3 -0.14 -0.04 0.03 -0.04 2.02 1.83 3aayA1 PRO 197 HG2 -0.15 -0.02 0.06 -0.04 2.03 1.88 3aayA1 PRO 197 HG3 -0.15 0.16 0.05 -0.04 2.03 2.05 3aayA1 PRO 197 HD2 -0.19 0.09 0.08 -0.04 3.68 3.61 3aayA1 PRO 197 HD3 -0.23 0.19 -0.26 -0.04 3.65 3.31 3aayA1 TRP 198 H 0.19 0.46 0.32 -0.55 7.97 8.39 3aayA1 TRP 198 HA 0.03 0.13 0.28 -0.75 4.62 4.31 3aayA1 TRP 198 HB2 -0.05 0.02 0.12 -0.04 3.23 3.28 3aayA1 TRP 198 HB3 -0.16 0.02 0.19 -0.04 3.23 3.23 3aayA1 TRP 198 HD1 -0.16 0.15 0.13 -0.04 7.22 7.30 3aayA1 TRP 198 HE1 0.28 0.00 0.02 -0.04 10.20 10.46 3aayA1 TRP 198 HE3 -0.33 0.02 -0.26 -0.04 7.59 6.97 3aayA1 TRP 198 HZ2 0.24 -0.02 -0.02 -0.04 7.44 7.60 3aayA1 TRP 198 HZ3 -0.37 0.07 -0.06 -0.04 7.13 6.74 3aayA1 TRP 198 HH2 -0.24 -0.03 -0.01 -0.04 7.19 6.88 3aayA1 SER 199 H -1.53 0.07 -0.30 -0.55 8.46 6.16 3aayA1 SER 199 HA -1.76 0.07 0.29 -0.75 4.49 2.33 3aayA1 SER 199 HB2 -0.89 0.04 0.06 -0.04 3.95 3.12 3aayA1 SER 199 HB3 -1.91 -0.06 0.06 -0.04 3.93 1.98 3aayA1 ARG 200 H -0.35 0.51 -0.36 -0.55 8.46 7.71 3aayA1 ARG 200 HA -0.20 0.05 0.40 -0.75 4.34 3.83 3aayA1 ARG 200 HB2 -0.20 0.10 -0.05 -0.04 1.90 1.71 3aayA1 ARG 200 HB3 -0.18 -0.03 0.07 -0.04 1.80 1.62 3aayA1 ARG 200 HG2 -0.21 -0.08 -0.01 -0.04 1.67 1.33 3aayA1 ARG 200 HG3 -0.23 0.11 0.02 -0.04 1.67 1.52 3aayA1 ARG 200 HD2 -0.20 0.06 0.01 -0.04 3.22 3.05 3aayA1 ARG 200 HD3 -0.17 -0.01 0.02 -0.04 3.22 3.02 3aayA1 ALA 201 H -0.05 0.39 -0.45 -0.55 8.40 7.74 3aayA1 ALA 201 HA 0.09 0.10 0.57 -0.75 4.34 4.34 3aayA1 ALA 201 HB3 0.34 0.01 0.05 -0.04 1.41 1.78 3aayA1 ALA 202 H -0.08 0.55 -0.30 -0.55 8.40 8.02 3aayA1 ALA 202 HA 0.06 0.13 1.05 -0.75 4.34 4.82 3aayA1 ALA 202 HB3 0.02 -0.01 -0.09 -0.04 1.41 1.29 3aayA1 ASN 203 H -0.00 0.70 0.08 -0.55 8.53 8.76 3aayA1 ASN 203 HA -0.03 0.17 0.63 -0.75 4.76 4.78 3aayA1 ASN 203 HB2 -0.00 -0.08 -0.02 -0.04 2.88 2.74 3aayA1 ASN 203 HB3 -0.01 -0.13 0.08 -0.04 2.79 2.69 3aayA1 ASN 203 HD21 0.04 -0.02 -0.18 -0.04 7.03 6.83 3aayA1 ASN 203 HD22 0.04 -0.03 -0.27 -0.04 7.74 7.43 3aayA1 GLU 204 H -0.03 0.17 0.14 -0.55 8.60 8.33 3aayA1 GLU 204 HA -0.04 0.13 0.38 -0.75 4.29 4.00 3aayA1 GLU 204 HB2 -0.02 -0.05 0.13 -0.04 2.09 2.10 3aayA1 GLU 204 HB3 -0.02 0.05 -0.03 -0.04 1.99 1.94 3aayA1 GLU 204 HG2 -0.04 0.03 0.06 -0.04 2.34 2.35 3aayA1 GLU 204 HG3 -0.04 0.00 0.09 -0.04 2.34 2.35 3aayA1 ASP 205 H -0.01 0.04 -0.22 -0.55 8.40 7.66 3aayA1 ASP 205 HA -0.01 0.21 0.55 -0.75 4.63 4.63 3aayA1 ASP 205 HB2 0.01 0.06 0.13 -0.04 2.71 2.86 3aayA1 ASP 205 HB3 -0.00 0.04 0.05 -0.04 2.70 2.74 3aayA1 GLY 206 H -0.02 0.52 -0.68 -0.55 8.43 7.70 3aayA1 GLY 206 HA2 -0.02 0.07 0.26 -0.51 4.01 3.80 3aayA1 GLY 206 HA3 -0.02 0.11 0.61 -0.51 4.01 4.20 3aayA1 THR 207 H -0.01 -0.00 -0.41 -0.55 8.28 7.31 3aayA1 THR 207 HA -0.05 -0.02 0.35 -0.75 4.39 3.91 3aayA1 THR 207 HB 0.08 0.08 0.00 -0.04 4.32 4.44 3aayA1 THR 207 HG23 0.04 0.03 -0.19 -0.04 1.22 1.07 3aayA1 PHE 208 H 0.10 0.03 0.16 -0.55 8.34 8.08 3aayA1 PHE 208 HA 0.12 0.21 0.77 -0.75 4.62 4.96 3aayA1 PHE 208 HB2 0.08 -0.08 0.11 -0.04 3.15 3.22 3aayA1 PHE 208 HB3 0.09 0.16 0.06 -0.04 3.06 3.33 3aayA1 PHE 208 HD2 0.09 0.03 0.06 -0.04 7.28 7.42 3aayA1 PHE 208 HE2 -0.45 0.01 -0.02 -0.04 7.38 6.88 3aayA1 PHE 208 HZ -0.62 -0.01 0.00 -0.04 7.32 6.65 3aayA1 LYS 209 H 0.21 0.58 0.20 -0.55 8.42 8.85 3aayA1 LYS 209 HA 0.08 0.01 0.51 -0.75 4.32 4.17 3aayA1 LYS 209 HB2 0.10 0.09 -0.00 -0.04 1.87 2.01 3aayA1 LYS 209 HB3 0.05 -0.15 0.07 -0.04 1.79 1.71 3aayA1 LYS 209 HG2 0.03 -0.10 -0.17 -0.04 1.46 1.18 3aayA1 LYS 209 HG3 0.05 0.03 -0.51 -0.04 1.46 0.99 3aayA1 LYS 209 HD2 0.00 0.11 -0.06 -0.04 1.69 1.70 3aayA1 LYS 209 HD3 -0.00 -0.12 -0.07 -0.04 1.68 1.45 3aayA1 LYS 209 HE2 -0.04 0.12 -0.34 -0.04 2.99 2.69 3aayA1 LYS 209 HE3 -0.06 0.05 -0.00 -0.04 2.99 2.93 3aayA1 SER 210 H 0.05 0.05 0.12 -0.55 8.46 8.14 3aayA1 SER 210 HA 0.05 0.20 0.46 -0.75 4.49 4.44 3aayA1 SER 210 HB2 0.02 0.01 0.16 -0.04 3.95 4.10 3aayA1 SER 210 HB3 0.03 0.10 0.14 -0.04 3.93 4.16 3aayA1 ASP 211 H 0.01 0.19 0.16 -0.55 8.40 8.21 3aayA1 ASP 211 HA 0.01 0.15 0.41 -0.75 4.63 4.44 3aayA1 ASP 211 HB2 -0.01 -0.05 0.14 -0.04 2.71 2.74 3aayA1 ASP 211 HB3 -0.02 0.10 0.03 -0.04 2.70 2.77 3aayA1 GLU 212 H 0.01 0.05 -0.15 -0.55 8.60 7.97 3aayA1 GLU 212 HA 0.00 0.15 0.46 -0.75 4.29 4.15 3aayA1 GLU 212 HB2 -0.00 0.06 0.08 -0.04 2.09 2.18 3aayA1 GLU 212 HB3 0.00 -0.09 0.07 -0.04 1.99 1.93 3aayA1 GLU 212 HG2 -0.00 0.01 -0.39 -0.04 2.34 1.92 3aayA1 GLU 212 HG3 -0.00 0.04 -0.02 -0.04 2.34 2.31 3aayA1 GLU 213 H 0.02 0.01 -0.22 -0.55 8.60 7.86 3aayA1 GLU 213 HA -0.00 0.08 0.42 -0.75 4.29 4.04 3aayA1 GLU 213 HB2 0.03 0.01 0.07 -0.04 2.09 2.16 3aayA1 GLU 213 HB3 0.00 0.09 -0.02 -0.04 1.99 2.03 3aayA1 GLU 213 HG2 -0.00 0.07 0.03 -0.04 2.34 2.40 3aayA1 GLU 213 HG3 0.01 -0.09 0.04 -0.04 2.34 2.26 3aayA1 LEU 214 H 0.05 0.55 -0.26 -0.55 8.37 8.16 3aayA1 LEU 214 HA 0.09 0.05 0.39 -0.75 4.35 4.13 3aayA1 LEU 214 HB2 0.07 0.06 0.05 -0.04 1.64 1.77 3aayA1 LEU 214 HB3 0.18 -0.01 -0.06 -0.04 1.64 1.71 3aayA1 LEU 214 HG 0.10 0.06 -0.23 -0.04 1.64 1.53 3aayA1 LEU 214 HD13 0.09 -0.02 -0.11 -0.04 0.93 0.85 3aayA1 LEU 214 HD23 0.20 0.02 0.01 -0.04 0.89 1.08 3aayA1 ALA 215 H 0.05 0.60 -0.08 -0.55 8.40 8.42 3aayA1 ALA 215 HA 0.12 0.05 0.43 -0.75 4.34 4.19 3aayA1 ALA 215 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3aayA1 LYS 216 H 0.02 0.41 -0.27 -0.55 8.42 8.02 3aayA1 LYS 216 HA 0.00 0.03 0.40 -0.75 4.32 4.00 3aayA1 LYS 216 HB2 -0.01 0.01 0.10 -0.04 1.87 1.94 3aayA1 LYS 216 HB3 -0.02 0.10 0.13 -0.04 1.79 1.96 3aayA1 LYS 216 HG2 -0.04 0.02 -0.26 -0.04 1.46 1.14 3aayA1 LYS 216 HG3 -0.02 -0.03 0.02 -0.04 1.46 1.39 3aayA1 LYS 216 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 3aayA1 LYS 216 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 3aayA1 LYS 216 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.88 3aayA1 LYS 216 HE3 -0.03 0.01 -0.04 -0.04 2.99 2.89 3aayA1 LEU 217 H -0.04 0.48 -0.16 -0.55 8.37 8.10 3aayA1 LEU 217 HA -0.15 0.01 0.41 -0.75 4.35 3.87 3aayA1 LEU 217 HB2 -0.15 0.04 0.11 -0.04 1.64 1.60 3aayA1 LEU 217 HB3 -0.22 0.10 0.15 -0.04 1.64 1.64 3aayA1 LEU 217 HG -0.77 -0.00 -0.32 -0.04 1.64 0.50 3aayA1 LEU 217 HD13 -0.24 -0.01 -0.01 -0.04 0.93 0.63 3aayA1 LEU 217 HD23 -0.35 0.02 -0.21 -0.04 0.89 0.31 3aayA1 TYR 218 H 0.05 0.48 -0.16 -0.55 8.29 8.11 3aayA1 TYR 218 HA -0.05 0.07 0.52 -0.75 4.56 4.35 3aayA1 TYR 218 HB2 -0.02 0.10 0.05 -0.04 3.06 3.16 3aayA1 TYR 218 HB3 -0.05 -0.05 -0.02 -0.04 2.98 2.82 3aayA1 TYR 218 HD2 -0.03 0.17 -0.03 -0.04 7.15 7.22 3aayA1 TYR 218 HE2 -0.00 -0.03 -0.08 -0.04 6.85 6.70 3aayA1 ALA 219 H 0.07 0.55 -0.09 -0.55 8.40 8.39 3aayA1 ALA 219 HA 0.04 0.10 0.52 -0.75 4.34 4.25 3aayA1 ALA 219 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 3aayA1 ASP 220 H -0.03 0.71 -0.09 -0.55 8.40 8.45 3aayA1 ASP 220 HA -0.02 0.01 0.44 -0.75 4.63 4.30 3aayA1 ASP 220 HB2 -0.07 0.12 0.13 -0.04 2.71 2.86 3aayA1 ASP 220 HB3 -0.05 -0.07 0.01 -0.04 2.70 2.55 3aayA1 ALA 221 H -0.07 0.29 -0.34 -0.55 8.40 7.74 3aayA1 ALA 221 HA -0.08 0.05 0.49 -0.75 4.34 4.04 3aayA1 ALA 221 HB3 -0.12 -0.01 0.06 -0.04 1.41 1.30 3aayA1 GLY 222 H -0.01 0.27 -0.42 -0.55 8.43 7.73 3aayA1 GLY 222 HA2 -0.00 0.05 0.15 -0.51 4.01 3.70 3aayA1 GLY 222 HA3 -0.01 0.14 0.68 -0.51 4.01 4.31 3aayA1 LEU 223 H 0.03 0.51 0.10 -0.55 8.37 8.47 3aayA1 LEU 223 HA 0.00 -0.02 0.44 -0.75 4.35 4.02 3aayA1 LEU 223 HB2 0.07 -0.02 -0.01 -0.04 1.64 1.64 3aayA1 LEU 223 HB3 0.05 -0.04 -0.14 -0.04 1.64 1.47 3aayA1 LEU 223 HG -0.09 0.05 -0.45 -0.04 1.64 1.11 3aayA1 LEU 223 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.64 3aayA1 LEU 223 HD23 -0.30 -0.01 -0.15 -0.04 0.89 0.39 3aayA1 ASP 224 H -0.01 0.13 0.17 -0.55 8.40 8.15 3aayA1 ASP 224 HA 0.01 0.08 0.57 -0.75 4.63 4.54 3aayA1 ASP 224 HB2 0.01 0.16 0.08 -0.04 2.71 2.92 3aayA1 ASP 224 HB3 0.01 0.00 0.18 -0.04 2.70 2.85 3aayA1 ASN 225 H 0.03 0.21 0.18 -0.55 8.53 8.40 3aayA1 ASN 225 HA 0.07 0.18 0.37 -0.75 4.76 4.62 3aayA1 ASN 225 HB2 0.04 -0.03 0.11 -0.04 2.88 2.96 3aayA1 ASN 225 HB3 0.05 0.01 0.13 -0.04 2.79 2.94 3aayA1 ASN 225 HD21 0.07 -0.00 0.00 -0.04 7.03 7.05 3aayA1 ASN 225 HD22 0.04 -0.03 0.03 -0.04 7.74 7.73 3aayA1 SER 226 H 0.02 0.01 -0.45 -0.55 8.46 7.49 3aayA1 SER 226 HA 0.02 0.15 0.73 -0.75 4.49 4.64 3aayA1 SER 226 HB2 0.01 0.00 0.13 -0.04 3.95 4.05 3aayA1 SER 226 HB3 0.02 -0.06 0.03 -0.04 3.93 3.88 3aayA1 LYS 227 H 0.02 0.47 -0.17 -0.55 8.42 8.18 3aayA1 LYS 227 HA 0.02 0.15 0.97 -0.75 4.32 4.71 3aayA1 LYS 227 HB2 0.01 -0.01 0.12 -0.04 1.87 1.95 3aayA1 LYS 227 HB3 0.01 0.02 0.17 -0.04 1.79 1.95 3aayA1 LYS 227 HG2 0.02 0.23 0.02 -0.04 1.46 1.68 3aayA1 LYS 227 HG3 0.02 -0.18 -0.29 -0.04 1.46 0.97 3aayA1 LYS 227 HD2 0.02 -0.11 -0.13 -0.04 1.69 1.43 3aayA1 LYS 227 HD3 0.02 -0.02 -0.46 -0.04 1.68 1.18 3aayA1 LYS 227 HE2 0.02 0.15 -0.14 -0.04 2.99 2.98 3aayA1 LYS 227 HE3 0.02 -0.10 -0.10 -0.04 2.99 2.76 3aayA1 GLU 228 H 0.02 0.12 0.20 -0.55 8.60 8.39 3aayA1 GLU 228 HA 0.02 0.12 0.69 -0.75 4.29 4.36 3aayA1 GLU 228 HB2 0.03 -0.02 0.06 -0.04 2.09 2.12 3aayA1 GLU 228 HB3 0.04 0.06 0.17 -0.04 1.99 2.22 3aayA1 GLU 228 HG2 0.04 0.00 0.05 -0.04 2.34 2.39 3aayA1 GLU 228 HG3 0.03 -0.00 0.06 -0.04 2.34 2.39 3aayA1 THR 229 H 0.03 0.59 0.33 -0.55 8.28 8.68 3aayA1 THR 229 HA 0.01 0.27 1.08 -0.75 4.39 5.00 3aayA1 THR 229 HB -0.05 -0.01 0.02 -0.04 4.32 4.23 3aayA1 THR 229 HG23 -0.05 -0.03 -0.25 -0.04 1.22 0.85 3aayA1 ILE 230 H 0.06 0.73 0.31 -0.55 8.25 8.80 3aayA1 ILE 230 HA 0.12 0.21 0.91 -0.75 4.18 4.66 3aayA1 ILE 230 HB 0.08 0.03 0.05 -0.04 1.89 2.01 3aayA1 ILE 230 HG12 0.07 0.01 -0.15 -0.04 1.49 1.39 3aayA1 ILE 230 HG13 0.05 0.00 -0.47 -0.04 1.21 0.75 3aayA1 ILE 230 HG23 0.11 -0.03 -0.21 -0.04 0.93 0.76 3aayA1 ILE 230 HD13 -0.01 -0.01 -0.18 -0.04 0.88 0.64 3aayA1 ALA 231 H 0.14 0.59 0.33 -0.55 8.40 8.91 3aayA1 ALA 231 HA 0.10 0.25 1.06 -0.75 4.34 4.99 3aayA1 ALA 231 HB3 0.05 -0.00 0.04 -0.04 1.41 1.46 3aayA1 TYR 232 H -0.07 0.77 0.28 -0.55 8.29 8.71 3aayA1 TYR 232 HA -0.05 0.17 0.55 -0.75 4.56 4.48 3aayA1 TYR 232 HB2 0.10 -0.04 0.08 -0.04 3.06 3.16 3aayA1 TYR 232 HB3 0.24 0.06 -0.30 -0.04 2.98 2.94 3aayA1 TYR 232 HD2 0.15 -0.02 -0.22 -0.04 7.15 7.02 3aayA1 TYR 232 HE2 0.13 0.09 -0.17 -0.04 6.85 6.86 3aayA1 ARG 234 HA 0.21 -0.13 0.33 -0.75 4.34 4.00 3aayA1 ARG 234 HB2 -0.01 -0.12 0.13 -0.04 1.90 1.86 3aayA1 ARG 234 HB3 0.09 0.12 -0.02 -0.04 1.80 1.96 3aayA1 ARG 234 HG2 0.15 0.07 0.09 -0.04 1.67 1.93 3aayA1 ARG 234 HG3 0.01 -0.12 0.13 -0.04 1.67 1.66 3aayA1 ARG 234 HD2 0.09 0.34 0.09 -0.04 3.22 3.71 3aayA1 ARG 234 HD3 0.05 0.01 0.09 -0.04 3.22 3.33 3aayA1 ILE 235 H -0.06 0.06 0.23 -0.55 8.25 7.94 3aayA1 ILE 235 HA 0.05 0.39 0.69 -0.75 4.18 4.56 3aayA1 ILE 235 HB 0.26 -0.01 0.15 -0.04 1.89 2.25 3aayA1 ILE 235 HG12 0.00 0.01 0.04 -0.04 1.49 1.51 3aayA1 ILE 235 HG13 -0.03 -0.26 -0.04 -0.04 1.21 0.84 3aayA1 ILE 235 HG23 0.13 0.03 -0.07 -0.04 0.93 0.99 3aayA1 ILE 235 HD13 0.15 0.02 -0.04 -0.04 0.88 0.97 3aayA1 GLY 236 H 0.27 0.26 0.14 -0.55 8.43 8.55 3aayA1 GLY 236 HA2 -0.26 0.07 0.08 -0.51 4.01 3.39 3aayA1 GLY 236 HA3 0.03 0.03 0.39 -0.51 4.01 3.95 3aayA1 GLU 237 H -0.30 0.53 -0.25 -0.55 8.60 8.03 3aayA1 GLU 237 HA -0.82 0.12 -0.06 -0.75 4.29 2.78 3aayA1 GLU 237 HB2 -0.84 -0.01 -0.07 -0.04 2.09 1.13 3aayA1 GLU 237 HB3 -0.35 0.03 -0.02 -0.04 1.99 1.61 3aayA1 GLU 237 HG2 -0.59 -0.32 0.27 -0.04 2.34 1.66 3aayA1 GLU 237 HG3 -1.15 0.08 0.04 -0.04 2.34 1.26 3aayA1 ARG 238 H -0.73 0.21 0.14 -0.55 8.46 7.52 3aayA1 ARG 238 HA -1.16 0.12 0.57 -0.75 4.34 3.12 3aayA1 ARG 238 HB2 -0.59 0.05 0.03 -0.04 1.90 1.35 3aayA1 ARG 238 HB3 -0.70 0.03 0.10 -0.04 1.80 1.20 3aayA1 ARG 238 HG2 -3.49 0.02 0.04 -0.04 1.67 -1.80 3aayA1 ARG 238 HG3 -1.80 -0.07 0.05 -0.04 1.67 -0.19 3aayA1 ARG 238 HD2 -0.41 0.04 0.05 -0.04 3.22 2.86 3aayA1 ARG 238 HD3 -1.15 0.01 0.03 -0.04 3.22 2.06 3aayA1 SER 239 H -0.42 0.09 -0.32 -0.55 8.46 7.26 3aayA1 SER 239 HA -0.11 0.13 0.48 -0.75 4.49 4.24 3aayA1 SER 239 HB2 -0.11 0.05 -0.33 -0.04 3.95 3.52 3aayA1 SER 239 HB3 -0.16 -0.13 -0.07 -0.04 3.93 3.53 3aayA1 SER 240 H -0.57 0.29 -0.34 -0.55 8.46 7.29 3aayA1 SER 240 HA -0.33 0.07 0.42 -0.75 4.49 3.89 3aayA1 SER 240 HB2 -0.31 0.00 -0.07 -0.04 3.95 3.54 3aayA1 SER 240 HB3 -1.06 0.00 0.14 -0.04 3.93 2.96 3aayA1 HIS 241 H -0.07 0.22 -0.30 -0.55 8.41 7.71 3aayA1 HIS 241 HA 0.17 0.04 0.45 -0.75 4.63 4.54 3aayA1 HIS 241 HB2 -0.02 -0.03 0.15 -0.04 3.26 3.33 3aayA1 HIS 241 HB3 0.06 0.16 0.15 -0.04 3.20 3.53 3aayA1 HIS 241 HD2 0.10 0.03 -0.11 -0.04 6.97 6.94 3aayA1 HIS 241 HE1 0.34 0.03 -0.18 -0.04 7.75 7.89 3aayA1 THR 242 H 0.17 0.39 -0.17 -0.55 8.28 8.12 3aayA1 THR 242 HA 0.24 0.05 0.48 -0.75 4.39 4.40 3aayA1 THR 242 HB 0.08 0.01 0.13 -0.04 4.32 4.50 3aayA1 THR 242 HG23 0.05 0.01 -0.16 -0.04 1.22 1.08 3aayA1 TRP 243 H 0.20 0.71 -0.10 -0.55 7.97 8.24 3aayA1 TRP 243 HA -0.05 0.01 0.44 -0.75 4.62 4.27 3aayA1 TRP 243 HB2 -0.14 -0.01 0.02 -0.04 3.23 3.05 3aayA1 TRP 243 HB3 -0.09 0.10 0.11 -0.04 3.23 3.31 3aayA1 TRP 243 HD1 0.03 -0.07 -0.55 -0.04 7.22 6.59 3aayA1 TRP 243 HE1 0.18 0.52 0.00 -0.04 10.20 10.87 3aayA1 TRP 243 HE3 0.28 0.07 -0.13 -0.04 7.59 7.77 3aayA1 TRP 243 HZ2 0.19 0.06 -0.01 -0.04 7.44 7.64 3aayA1 TRP 243 HZ3 0.66 -0.01 -0.11 -0.04 7.13 7.63 3aayA1 TRP 243 HH2 0.28 0.05 -0.05 -0.04 7.19 7.43 3aayA1 PHE 244 H 0.43 0.53 -0.30 -0.55 8.34 8.44 3aayA1 PHE 244 HA -0.39 0.02 0.38 -0.75 4.62 3.88 3aayA1 PHE 244 HB2 0.12 0.06 0.13 -0.04 3.15 3.42 3aayA1 PHE 244 HB3 -0.13 0.16 0.18 -0.04 3.06 3.23 3aayA1 PHE 244 HD2 -0.76 0.03 -0.12 -0.04 7.28 6.40 3aayA1 PHE 244 HE2 -1.12 0.03 -0.04 -0.04 7.38 6.21 3aayA1 PHE 244 HZ -0.33 0.13 -0.10 -0.04 7.32 6.99 3aayA1 VAL 245 H 0.05 0.48 -0.10 -0.55 8.24 8.12 3aayA1 VAL 245 HA -0.26 -0.05 0.45 -0.75 4.13 3.51 3aayA1 VAL 245 HB 0.02 0.14 0.18 -0.04 2.12 2.42 3aayA1 VAL 245 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 3aayA1 VAL 245 HG23 0.21 0.03 0.05 -0.04 0.95 1.21 3aayA1 LEU 246 H -0.26 0.62 -0.19 -0.55 8.37 8.00 3aayA1 LEU 246 HA -0.24 0.01 0.23 -0.75 4.35 3.60 3aayA1 LEU 246 HB2 -0.29 0.06 0.07 -0.04 1.64 1.44 3aayA1 LEU 246 HB3 -0.29 -0.02 -0.09 -0.04 1.64 1.20 3aayA1 LEU 246 HG -0.40 0.11 -0.02 -0.04 1.64 1.28 3aayA1 LEU 246 HD13 -0.25 -0.02 -0.16 -0.04 0.93 0.46 3aayA1 LEU 246 HD23 -0.89 -0.01 -0.12 -0.04 0.89 -0.17 3aayA1 ARG 247 H -0.64 0.65 -0.03 -0.55 8.46 7.88 3aayA1 ARG 247 HA -0.29 0.27 0.54 -0.75 4.34 4.10 3aayA1 ARG 247 HB2 -0.95 -0.06 0.03 -0.04 1.90 0.88 3aayA1 ARG 247 HB3 -1.30 -0.04 0.04 -0.04 1.80 0.46 3aayA1 ARG 247 HG2 -0.29 -0.04 -0.15 -0.04 1.67 1.15 3aayA1 ARG 247 HG3 -0.19 0.21 0.03 -0.04 1.67 1.68 3aayA1 ARG 247 HD2 0.11 0.06 -0.00 -0.04 3.22 3.34 3aayA1 ARG 247 HD3 -0.31 -0.06 -0.06 -0.04 3.22 2.75 3aayA1 GLU 248 H -0.75 0.45 0.07 -0.55 8.60 7.82 3aayA1 GLU 248 HA -0.40 0.16 0.41 -0.75 4.29 3.70 3aayA1 GLU 248 HB2 -1.64 0.07 0.11 -0.04 2.09 0.59 3aayA1 GLU 248 HB3 -0.74 -0.02 -0.00 -0.04 1.99 1.18 3aayA1 GLU 248 HG2 -0.85 -0.04 0.04 -0.04 2.34 1.45 3aayA1 GLU 248 HG3 -0.45 -0.02 0.01 -0.04 2.34 1.83 3aayA1 LEU 249 H -0.55 0.39 0.03 -0.55 8.37 7.69 3aayA1 LEU 249 HA -0.29 -0.01 0.72 -0.75 4.35 4.01 3aayA1 LEU 249 HB2 -0.27 0.19 0.20 -0.04 1.64 1.72 3aayA1 LEU 249 HB3 -0.19 -0.08 0.01 -0.04 1.64 1.35 3aayA1 LEU 249 HG -0.71 0.06 -0.09 -0.04 1.64 0.86 3aayA1 LEU 249 HD13 -0.48 -0.01 -0.02 -0.04 0.93 0.38 3aayA1 LEU 249 HD23 -0.25 -0.01 -0.13 -0.04 0.89 0.46 3aayA1 LEU 250 H -0.23 0.53 0.01 -0.55 8.37 8.13 3aayA1 LEU 250 HA -0.12 0.05 0.61 -0.75 4.35 4.13 3aayA1 LEU 250 HB2 -0.05 0.18 0.14 -0.04 1.64 1.87 3aayA1 LEU 250 HB3 -0.03 -0.04 0.10 -0.04 1.64 1.63 3aayA1 LEU 250 HG -0.08 0.04 -0.06 -0.04 1.64 1.51 3aayA1 LEU 250 HD13 0.01 -0.03 -0.19 -0.04 0.93 0.68 3aayA1 LEU 250 HD23 -0.02 -0.02 -0.06 -0.04 0.89 0.75 3aayA1 GLY 251 H -0.23 0.07 -0.54 -0.55 8.43 7.18 3aayA1 GLY 251 HA2 -0.18 0.14 0.21 -0.51 4.01 3.67 3aayA1 GLY 251 HA3 -0.19 0.10 0.12 -0.51 4.01 3.53 3aayA1 HIS 252 H -0.14 0.30 -0.20 -0.55 8.41 7.83 3aayA1 HIS 252 HA -0.08 0.02 0.59 -0.75 4.63 4.41 3aayA1 HIS 252 HB2 -0.17 0.03 -0.14 -0.04 3.26 2.95 3aayA1 HIS 252 HB3 -0.09 -0.09 -0.13 -0.04 3.20 2.84 3aayA1 HIS 252 HD2 -0.05 0.01 -0.01 -0.04 6.97 6.88 3aayA1 HIS 252 HE1 -0.08 -0.06 -0.06 -0.04 7.75 7.51 3aayA1 GLN 253 H 0.01 0.10 0.18 -0.55 8.47 8.22 3aayA1 GLN 253 HA -0.02 0.20 0.37 -0.75 4.36 4.16 3aayA1 GLN 253 HB2 0.01 -0.04 0.08 -0.04 2.15 2.15 3aayA1 GLN 253 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 3aayA1 GLN 253 HG2 -0.05 0.09 0.09 -0.04 2.40 2.49 3aayA1 GLN 253 HG3 -0.02 -0.06 0.04 -0.04 2.39 2.30 3aayA1 GLN 253 HE21 -0.08 -0.05 -0.11 -0.04 6.97 6.69 3aayA1 GLN 253 HE22 -0.09 0.39 -0.39 -0.04 7.69 7.56 3aayA1 ASN 254 H 0.05 0.05 -0.21 -0.55 8.53 7.88 3aayA1 ASN 254 HA 0.08 0.29 0.95 -0.75 4.76 5.32 3aayA1 ASN 254 HB2 0.05 -0.04 0.22 -0.04 2.88 3.07 3aayA1 ASN 254 HB3 0.06 0.00 0.13 -0.04 2.79 2.95 3aayA1 ASN 254 HD21 0.04 -0.02 -0.09 -0.04 7.03 6.92 3aayA1 ASN 254 HD22 0.06 0.08 -0.02 -0.04 7.74 7.82 3aayA1 VAL 255 H 0.14 0.36 -0.13 -0.55 8.24 8.06 3aayA1 VAL 255 HA 0.10 0.28 0.94 -0.75 4.13 4.70 3aayA1 VAL 255 HB -0.13 0.01 -0.03 -0.04 2.12 1.92 3aayA1 VAL 255 HG13 0.07 -0.03 -0.19 -0.04 0.97 0.78 3aayA1 VAL 255 HG23 -0.09 0.00 -0.44 -0.04 0.95 0.38 3aayA1 LYS 256 H 0.20 0.56 0.26 -0.55 8.42 8.89 3aayA1 LYS 256 HA 0.34 0.26 0.76 -0.75 4.32 4.92 3aayA1 LYS 256 HB2 0.13 -0.04 -0.08 -0.04 1.87 1.83 3aayA1 LYS 256 HB3 0.13 -0.13 -0.59 -0.04 1.79 1.16 3aayA1 LYS 256 HG2 0.16 0.05 -0.52 -0.04 1.46 1.11 3aayA1 LYS 256 HG3 0.16 0.01 -0.36 -0.04 1.46 1.23 3aayA1 LYS 256 HD2 0.09 -0.06 -0.18 -0.04 1.69 1.50 3aayA1 LYS 256 HD3 0.09 -0.04 -0.25 -0.04 1.68 1.43 3aayA1 LYS 256 HE2 0.11 0.09 -0.06 -0.04 2.99 3.09 3aayA1 LYS 256 HE3 0.08 -0.09 -0.07 -0.04 2.99 2.88 3aayA1 ASN 257 H -0.00 0.75 0.21 -0.55 8.53 8.94 3aayA1 ASN 257 HA -0.11 0.12 0.87 -0.75 4.76 4.88 3aayA1 ASN 257 HB2 -1.23 0.07 0.09 -0.04 2.88 1.77 3aayA1 ASN 257 HB3 -1.23 -0.01 0.20 -0.04 2.79 1.72 3aayA1 ASN 257 HD21 -1.17 0.17 -0.01 -0.04 7.03 5.98 3aayA1 ASN 257 HD22 -2.58 0.02 -0.01 -0.04 7.74 5.13 3aayA1 TYR 258 H 0.09 0.74 0.21 -0.55 8.29 8.77 3aayA1 TYR 258 HA -0.06 0.21 0.89 -0.75 4.56 4.84 3aayA1 TYR 258 HB2 0.02 0.05 -0.05 -0.04 3.06 3.04 3aayA1 TYR 258 HB3 0.06 0.09 0.12 -0.04 2.98 3.21 3aayA1 TYR 258 HD2 -0.06 0.20 -0.07 -0.04 7.15 7.19 3aayA1 TYR 258 HE2 0.02 0.03 -0.10 -0.04 6.85 6.75 3aayA1 ASP 259 H 0.01 0.33 0.14 -0.55 8.40 8.34 3aayA1 ASP 259 HA -0.15 0.01 0.21 -0.75 4.63 3.95 3aayA1 ASP 259 HB2 0.31 -0.05 0.07 -0.04 2.71 3.00 3aayA1 ASP 259 HB3 0.03 0.07 0.07 -0.04 2.70 2.83 3aayA1 GLY 260 H -0.19 0.09 -0.11 -0.55 8.43 7.68 3aayA1 GLY 260 HA2 -0.07 0.09 0.45 -0.51 4.01 3.97 3aayA1 GLY 260 HA3 -0.22 -0.01 0.29 -0.51 4.01 3.56 3aayA1 SER 261 H -2.11 0.02 -0.30 -0.55 8.46 5.52 3aayA1 SER 261 HA -0.29 0.02 0.20 -0.75 4.49 3.66 3aayA1 SER 261 HB2 -0.11 0.17 -0.83 -0.04 3.95 3.14 3aayA1 SER 261 HB3 0.07 -0.18 -0.06 -0.04 3.93 3.72 3aayA1 TRP 262 H 0.34 0.16 0.14 -0.55 7.97 8.05 3aayA1 TRP 262 HA 0.13 -0.02 0.26 -0.75 4.62 4.24 3aayA1 TRP 262 HB2 0.20 -0.05 0.06 -0.04 3.23 3.39 3aayA1 TRP 262 HB3 0.09 0.06 0.06 -0.04 3.23 3.40 3aayA1 TRP 262 HD1 0.07 0.03 -0.13 -0.04 7.22 7.15 3aayA1 TRP 262 HE1 0.07 0.42 0.16 -0.04 10.20 10.81 3aayA1 TRP 262 HE3 0.04 -0.14 -0.13 -0.04 7.59 7.32 3aayA1 TRP 262 HZ2 0.07 0.12 -0.54 -0.04 7.44 7.06 3aayA1 TRP 262 HZ3 -0.21 -0.06 -0.38 -0.04 7.13 6.44 3aayA1 TRP 262 HH2 0.09 0.08 -0.42 -0.04 7.19 6.91 3aayA1 THR 263 H 0.13 0.49 0.03 -0.55 8.28 8.38 3aayA1 THR 263 HA 0.04 0.15 0.34 -0.75 4.39 4.17 3aayA1 THR 263 HB 0.04 0.01 0.03 -0.04 4.32 4.36 3aayA1 THR 263 HG23 0.10 -0.01 -0.15 -0.04 1.22 1.13 3aayA1 GLU 264 H -0.05 0.41 -0.35 -0.55 8.60 8.06 3aayA1 GLU 264 HA -0.05 0.13 0.72 -0.75 4.29 4.34 3aayA1 GLU 264 HB2 -0.00 0.01 0.07 -0.04 2.09 2.12 3aayA1 GLU 264 HB3 0.03 -0.02 -0.06 -0.04 1.99 1.89 3aayA1 GLU 264 HG2 0.05 0.01 -0.27 -0.04 2.34 2.08 3aayA1 GLU 264 HG3 0.02 0.04 0.01 -0.04 2.34 2.36 3aayA1 TYR 265 H 0.02 0.64 0.01 -0.55 8.29 8.41 3aayA1 TYR 265 HA -0.16 -0.01 0.21 -0.75 4.56 3.85 3aayA1 TYR 265 HB2 0.12 -0.06 -0.04 -0.04 3.06 3.04 3aayA1 TYR 265 HB3 -0.41 -0.01 -0.06 -0.04 2.98 2.46 3aayA1 TYR 265 HD2 -0.52 -0.03 -0.28 -0.04 7.15 6.28 3aayA1 TYR 265 HE2 -0.04 0.11 -0.15 -0.04 6.85 6.73 3aayA1 GLY 266 H -0.93 0.59 -0.13 -0.55 8.43 7.41 3aayA1 GLY 266 HA2 -0.89 0.11 0.35 -0.51 4.01 3.07 3aayA1 GLY 266 HA3 -1.26 0.09 0.32 -0.51 4.01 2.65 3aayA1 SER 267 H -0.31 0.45 -0.67 -0.55 8.46 7.39 3aayA1 SER 267 HA -0.12 0.04 0.92 -0.75 4.49 4.57 3aayA1 SER 267 HB2 -0.11 0.20 0.12 -0.04 3.95 4.12 3aayA1 SER 267 HB3 -0.07 -0.11 0.13 -0.04 3.93 3.84 3aayA1 LEU 268 H -0.29 0.30 -0.08 -0.55 8.37 7.76 3aayA1 LEU 268 HA -0.14 -0.01 0.55 -0.75 4.35 4.00 3aayA1 LEU 268 HB2 -0.43 0.17 0.12 -0.04 1.64 1.46 3aayA1 LEU 268 HB3 -0.24 0.02 -0.10 -0.04 1.64 1.29 3aayA1 LEU 268 HG -0.22 0.16 -0.10 -0.04 1.64 1.44 3aayA1 LEU 268 HD13 -0.30 -0.03 -0.05 -0.04 0.93 0.51 3aayA1 LEU 268 HD23 -0.08 -0.03 -0.05 -0.04 0.89 0.69 3aayA1 VAL 269 H -0.10 0.08 0.17 -0.55 8.24 7.84 3aayA1 VAL 269 HA -0.08 0.06 0.42 -0.75 4.13 3.79 3aayA1 VAL 269 HB -0.06 -0.04 0.15 -0.04 2.12 2.13 3aayA1 VAL 269 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.78 3aayA1 VAL 269 HG23 -0.05 0.01 0.06 -0.04 0.95 0.94 3aayA1 GLY 270 H -0.07 0.17 0.17 -0.55 8.43 8.15 3aayA1 GLY 270 HA2 -0.05 0.00 0.27 -0.51 4.01 3.73 3aayA1 GLY 270 HA3 -0.05 0.01 0.18 -0.51 4.01 3.63 3aayA1 ALA 271 H -0.17 0.23 -0.40 -0.55 8.40 7.52 3aayA1 ALA 271 HA -0.14 0.08 0.55 -0.75 4.34 4.07 3aayA1 ALA 271 HB3 -0.58 0.00 -0.03 -0.04 1.41 0.76 3aayA1 PRO 272 HA 0.05 0.02 0.49 -0.51 4.44 4.49 3aayA1 PRO 272 HB2 0.12 -0.01 0.09 -0.04 2.28 2.44 3aayA1 PRO 272 HB3 0.06 0.01 0.09 -0.04 2.02 2.14 3aayA1 PRO 272 HG2 0.06 0.04 0.12 -0.04 2.03 2.21 3aayA1 PRO 272 HG3 0.03 0.04 0.10 -0.04 2.03 2.16 3aayA1 PRO 272 HD2 0.07 0.03 0.23 -0.04 3.68 3.97 3aayA1 PRO 272 HD3 -0.01 0.20 0.27 -0.04 3.65 4.07 3aayA1 ILE 273 H 0.07 0.17 0.23 -0.55 8.25 8.17 3aayA1 ILE 273 HA 0.22 0.27 0.91 -0.75 4.18 4.82 3aayA1 ILE 273 HB 0.10 -0.07 0.02 -0.04 1.89 1.89 3aayA1 ILE 273 HG12 0.44 0.04 -0.25 -0.04 1.49 1.68 3aayA1 ILE 273 HG13 0.13 0.13 -0.42 -0.04 1.21 1.01 3aayA1 ILE 273 HG23 0.17 0.02 -0.14 -0.04 0.93 0.94 3aayA1 ILE 273 HD13 0.22 0.00 -0.17 -0.04 0.88 0.89 3aayA1 GLU 274 H -0.17 0.62 0.28 -0.55 8.60 8.78 3aayA1 GLU 274 HA -0.13 0.10 0.92 -0.75 4.29 4.43 3aayA1 GLU 274 HB2 -0.08 -0.07 -0.14 -0.04 2.09 1.76 3aayA1 GLU 274 HB3 -0.57 0.03 -0.13 -0.04 1.99 1.27 3aayA1 GLU 274 HG2 -0.11 0.19 -0.12 -0.04 2.34 2.26 3aayA1 GLU 274 HG3 -0.05 -0.02 0.08 -0.04 2.34 2.31 3aayA1 LEU 275 H -0.13 0.10 0.19 -0.55 8.37 7.99 3aayA1 LEU 275 HA -0.24 0.25 0.93 -0.75 4.35 4.53 3aayA1 LEU 275 HB2 -0.05 -0.07 0.06 -0.04 1.64 1.54 3aayA1 LEU 275 HB3 -0.05 0.02 0.11 -0.04 1.64 1.68 3aayA1 LEU 275 HG -0.06 -0.04 -0.18 -0.04 1.64 1.32 3aayA1 LEU 275 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.83 3aayA1 LEU 275 HD23 -0.06 0.05 -0.11 -0.04 0.89 0.72 3aayA1 GLY 276 H -0.06 0.76 0.32 -0.55 8.43 8.91 3aayA1 GLY 276 HA2 0.02 -0.07 0.39 -0.51 4.01 3.84 3aayA1 GLY 276 HA3 0.02 0.02 0.37 -0.51 4.01 3.92 3aayA1 SER 277 H 0.07 0.05 0.06 -0.55 8.46 8.10 3aayA1 SER 277 HA 0.10 0.09 -0.06 -0.75 4.49 3.87 3aayA1 SER 277 HB2 0.33 0.53 0.51 -0.04 3.95 5.27 3aayA1 SER 277 HB3 0.39 -0.09 0.11 -0.04 3.93 4.31