============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 4 0.900 -12.764 64.236 18.511 -99.200 -91.000 PHE 6 1.000 -12.063 62.056 14.290 -99.200 -91.000 TYR 12 0.840 2.957 59.908 20.681 -99.200 -91.000 TRP 17 1.040 6.640 66.959 25.057 -99.200 -91.000 TRP6 17 1.020 7.318 64.682 25.187 -99.200 -91.000 TYR 25 0.840 19.622 74.827 4.056 -99.200 -91.000 PHE 31 1.000 21.154 77.592 14.512 -99.200 -91.000 TYR 33 0.840 17.538 74.522 18.177 -99.200 -91.000 PHE 39 1.000 3.061 68.672 20.635 -99.200 -91.000 HIS 41 0.900 -7.512 67.555 25.324 -99.200 -91.000 TYR 49 0.840 4.483 73.162 17.654 -99.200 -91.000 TRP 54 1.040 16.719 78.144 26.159 -99.200 -91.000 TRP6 54 1.020 14.680 76.957 26.200 -99.200 -91.000 HIS 62 0.900 14.451 82.961 15.684 -99.200 -91.000 TYR 67 0.840 -4.321 76.113 16.815 -99.200 -91.000 PHE 68 1.000 1.541 68.898 15.627 -99.200 -91.000 TYR 94 0.840 -2.236 59.110 13.584 -99.200 -91.000 PHE 121 1.000 7.156 66.864 15.363 -99.200 -91.000 TYR 130 0.840 12.582 69.347 16.275 -99.200 -91.000 HIS 143 0.900 17.569 75.106 9.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2a13A1 PRO 14 HA 0.03 -0.04 0.18 -0.51 4.44 4.10 2a13A1 PRO 14 HB2 0.07 -0.02 -0.28 -0.04 2.28 2.01 2a13A1 PRO 14 HB3 0.03 -0.00 -0.02 -0.04 2.02 1.99 2a13A1 PRO 14 HG2 -0.04 -0.05 -0.16 -0.04 2.03 1.74 2a13A1 PRO 14 HG3 -0.01 -0.01 -0.01 -0.04 2.03 1.95 2a13A1 PRO 14 HD2 -0.12 -0.01 0.02 -0.04 3.68 3.53 2a13A1 PRO 14 HD3 -0.04 -0.02 0.02 -0.04 3.65 3.57 2a13A1 PRO 15 HA 0.08 0.05 0.51 -0.51 4.44 4.57 2a13A1 PRO 15 HB2 0.01 0.12 -0.05 -0.04 2.28 2.32 2a13A1 PRO 15 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 2a13A1 PRO 15 HG2 0.02 0.04 0.01 -0.04 2.03 2.05 2a13A1 PRO 15 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 2a13A1 PRO 15 HD2 0.03 0.08 0.16 -0.04 3.68 3.91 2a13A1 PRO 15 HD3 0.02 0.10 0.11 -0.04 3.65 3.85 2a13A1 VAL 16 H 0.03 0.09 0.13 -0.55 8.24 7.94 2a13A1 VAL 16 HA -0.25 0.01 0.51 -0.75 4.13 3.65 2a13A1 VAL 16 HB -0.06 -0.02 0.09 -0.04 2.12 2.08 2a13A1 VAL 16 HG13 -0.17 0.04 -0.19 -0.04 0.97 0.60 2a13A1 VAL 16 HG23 -0.19 0.01 0.03 -0.04 0.95 0.76 2a13A1 HIS 17 H 0.04 0.09 0.09 -0.55 8.41 8.08 2a13A1 HIS 17 HA -0.05 0.18 0.40 -0.75 4.63 4.40 2a13A1 HIS 17 HB2 -0.04 0.20 -0.29 -0.04 3.26 3.10 2a13A1 HIS 17 HB3 -0.05 -0.13 -0.08 -0.04 3.20 2.90 2a13A1 HIS 17 HD2 -0.12 0.20 0.07 -0.04 6.97 7.08 2a13A1 HIS 17 HE1 -1.84 0.03 0.03 -0.04 7.75 5.93 2a13A1 PRO 18 HA 0.04 0.09 0.41 -0.51 4.44 4.48 2a13A1 PRO 18 HB2 0.12 0.03 -0.01 -0.04 2.28 2.38 2a13A1 PRO 18 HB3 0.03 0.04 0.11 -0.04 2.02 2.16 2a13A1 PRO 18 HG2 -0.29 0.03 0.09 -0.04 2.03 1.82 2a13A1 PRO 18 HG3 -0.14 0.07 0.10 -0.04 2.03 2.01 2a13A1 PRO 18 HD2 -1.29 0.08 0.20 -0.04 3.68 2.63 2a13A1 PRO 18 HD3 -0.33 0.22 0.20 -0.04 3.65 3.70 2a13A1 PHE 19 H 0.80 0.08 -0.31 -0.55 8.34 8.35 2a13A1 PHE 19 HA 0.11 0.10 0.47 -0.75 4.62 4.54 2a13A1 PHE 19 HB2 0.01 -0.08 0.03 -0.04 3.15 3.06 2a13A1 PHE 19 HB3 0.04 0.33 0.02 -0.04 3.06 3.41 2a13A1 PHE 19 HD2 0.06 0.04 -0.07 -0.04 7.28 7.27 2a13A1 PHE 19 HE2 0.07 0.00 0.02 -0.04 7.38 7.43 2a13A1 PHE 19 HZ 0.08 -0.01 0.03 -0.04 7.32 7.39 2a13A1 VAL 20 H 0.20 0.21 -0.32 -0.55 8.24 7.78 2a13A1 VAL 20 HA -0.03 0.13 0.49 -0.75 4.13 3.97 2a13A1 VAL 20 HB -0.03 0.03 0.03 -0.04 2.12 2.11 2a13A1 VAL 20 HG13 -0.16 -0.01 -0.20 -0.04 0.97 0.57 2a13A1 VAL 20 HG23 -0.00 0.01 -0.13 -0.04 0.95 0.79 2a13A1 ALA 21 H 0.04 0.33 -0.22 -0.55 8.40 8.01 2a13A1 ALA 21 HA -0.04 -0.02 0.22 -0.75 4.34 3.75 2a13A1 ALA 21 HB3 0.02 0.04 -0.01 -0.04 1.41 1.43 2a13A1 PRO 22 HA 0.06 0.05 0.44 -0.51 4.44 4.48 2a13A1 PRO 22 HB2 -0.11 0.05 -0.13 -0.04 2.28 2.05 2a13A1 PRO 22 HB3 0.17 -0.04 0.05 -0.04 2.02 2.16 2a13A1 PRO 22 HG2 0.15 0.06 -0.05 -0.04 2.03 2.14 2a13A1 PRO 22 HG3 0.10 -0.01 -0.01 -0.04 2.03 2.07 2a13A1 PRO 22 HD2 0.01 0.26 -0.60 -0.04 3.68 3.31 2a13A1 PRO 22 HD3 0.07 0.21 -0.11 -0.04 3.65 3.77 2a13A1 LEU 23 H -0.17 0.57 -0.43 -0.55 8.37 7.78 2a13A1 LEU 23 HA -0.41 0.15 0.79 -0.75 4.35 4.12 2a13A1 LEU 23 HB2 -0.33 0.11 0.01 -0.04 1.64 1.39 2a13A1 LEU 23 HB3 -0.56 -0.07 0.09 -0.04 1.64 1.06 2a13A1 LEU 23 HG -0.63 0.01 -0.21 -0.04 1.64 0.77 2a13A1 LEU 23 HD13 -0.31 -0.01 -0.12 -0.04 0.93 0.45 2a13A1 LEU 23 HD23 -0.31 0.03 -0.19 -0.04 0.89 0.37 2a13A1 SER 24 H -0.08 0.53 -0.26 -0.55 8.46 8.10 2a13A1 SER 24 HA -0.14 0.02 0.23 -0.75 4.49 3.85 2a13A1 SER 24 HB2 -0.03 -0.04 0.07 -0.04 3.95 3.91 2a13A1 SER 24 HB3 -0.06 -0.01 0.09 -0.04 3.93 3.91 2a13A1 TYR 25 H 0.02 0.11 -0.44 -0.55 8.29 7.42 2a13A1 TYR 25 HA 0.07 0.08 0.34 -0.75 4.56 4.30 2a13A1 TYR 25 HB2 0.10 0.01 0.03 -0.04 3.06 3.17 2a13A1 TYR 25 HB3 0.04 -0.02 0.03 -0.04 2.98 2.99 2a13A1 TYR 25 HD2 0.02 0.03 -0.20 -0.04 7.15 6.96 2a13A1 TYR 25 HE2 -0.09 0.03 -0.08 -0.04 6.85 6.66 2a13A1 LEU 26 H -0.56 0.45 -0.44 -0.55 8.37 7.27 2a13A1 LEU 26 HA 0.09 0.05 0.38 -0.75 4.35 4.12 2a13A1 LEU 26 HB2 -0.68 0.13 -0.01 -0.04 1.64 1.04 2a13A1 LEU 26 HB3 -1.30 -0.07 -0.09 -0.04 1.64 0.14 2a13A1 LEU 26 HG -1.23 -0.02 -0.08 -0.04 1.64 0.27 2a13A1 LEU 26 HD13 -1.13 -0.02 -0.10 -0.04 0.93 -0.36 2a13A1 LEU 26 HD23 -0.69 -0.01 -0.16 -0.04 0.89 -0.00 2a13A1 LEU 27 H -0.02 0.36 -0.22 -0.55 8.37 7.94 2a13A1 LEU 27 HA 0.18 0.02 0.23 -0.75 4.35 4.02 2a13A1 LEU 27 HB2 0.04 0.10 0.14 -0.04 1.64 1.88 2a13A1 LEU 27 HB3 0.10 -0.05 0.03 -0.04 1.64 1.68 2a13A1 LEU 27 HG -0.07 0.01 0.00 -0.04 1.64 1.54 2a13A1 LEU 27 HD13 -0.05 -0.02 -0.02 -0.04 0.93 0.80 2a13A1 LEU 27 HD23 0.11 -0.03 -0.22 -0.04 0.89 0.71 2a13A1 GLY 28 H 0.19 0.52 0.45 -0.55 8.43 9.04 2a13A1 GLY 28 HA2 -0.00 -0.07 0.40 -0.51 4.01 3.83 2a13A1 GLY 28 HA3 -0.11 0.21 0.87 -0.51 4.01 4.47 2a13A1 THR 29 H -0.19 0.20 0.28 -0.55 8.28 8.02 2a13A1 THR 29 HA 0.13 0.34 1.21 -0.75 4.39 5.32 2a13A1 THR 29 HB -0.04 -0.06 0.13 -0.04 4.32 4.31 2a13A1 THR 29 HG23 0.06 0.01 -0.04 -0.04 1.22 1.21 2a13A1 TRP 30 H 0.32 0.61 0.44 -0.55 7.97 8.78 2a13A1 TRP 30 HA 0.10 0.28 0.95 -0.75 4.62 5.19 2a13A1 TRP 30 HB2 0.14 -0.09 0.06 -0.04 3.23 3.30 2a13A1 TRP 30 HB3 0.14 -0.03 -0.15 -0.04 3.23 3.14 2a13A1 TRP 30 HD1 0.18 0.07 -0.19 -0.04 7.22 7.24 2a13A1 TRP 30 HE1 0.24 0.58 -0.12 -0.04 10.20 10.86 2a13A1 TRP 30 HE3 0.12 -0.01 -0.48 -0.04 7.59 7.18 2a13A1 TRP 30 HZ2 0.09 0.30 0.00 -0.04 7.44 7.80 2a13A1 TRP 30 HZ3 0.09 0.09 0.09 -0.04 7.13 7.36 2a13A1 TRP 30 HH2 0.13 0.01 -0.09 -0.04 7.19 7.19 2a13A1 ARG 31 H 0.26 0.67 0.36 -0.55 8.46 9.20 2a13A1 ARG 31 HA 0.28 0.29 1.09 -0.75 4.34 5.24 2a13A1 ARG 31 HB2 0.20 -0.04 -0.08 -0.04 1.90 1.94 2a13A1 ARG 31 HB3 0.18 -0.04 0.11 -0.04 1.80 2.00 2a13A1 ARG 31 HG2 0.37 0.03 0.04 -0.04 1.67 2.06 2a13A1 ARG 31 HG3 0.58 0.08 0.13 -0.04 1.67 2.43 2a13A1 ARG 31 HD2 0.17 -0.03 -0.02 -0.04 3.22 3.30 2a13A1 ARG 31 HD3 0.30 -0.01 -0.02 -0.04 3.22 3.45 2a13A1 GLY 32 H 0.15 0.66 0.38 -0.55 8.43 9.07 2a13A1 GLY 32 HA2 0.09 0.04 0.55 -0.51 4.01 4.18 2a13A1 GLY 32 HA3 0.07 0.22 0.79 -0.51 4.01 4.57 2a13A1 GLN 33 H -0.08 0.50 0.44 -0.55 8.47 8.78 2a13A1 GLN 33 HA -0.29 0.11 0.96 -0.75 4.36 4.38 2a13A1 GLN 33 HB2 -0.24 0.13 0.30 -0.04 2.15 2.29 2a13A1 GLN 33 HB3 -0.11 0.00 0.00 -0.04 2.02 1.88 2a13A1 GLN 33 HG2 -0.07 -0.05 0.06 -0.04 2.40 2.30 2a13A1 GLN 33 HG3 -0.14 0.01 -0.05 -0.04 2.39 2.17 2a13A1 GLN 33 HE21 -0.04 -0.04 -0.01 -0.04 6.97 6.84 2a13A1 GLN 33 HE22 -0.11 0.04 -0.00 -0.04 7.69 7.57 2a13A1 GLY 34 H -0.77 0.66 0.46 -0.55 8.43 8.24 2a13A1 GLY 34 HA2 -0.44 0.16 1.08 -0.51 4.01 4.29 2a13A1 GLY 34 HA3 -0.90 0.00 0.38 -0.51 4.01 2.99 2a13A1 GLU 35 H -0.35 0.63 0.48 -0.55 8.60 8.81 2a13A1 GLU 35 HA -0.33 0.22 1.13 -0.75 4.29 4.56 2a13A1 GLU 35 HB2 -0.18 -0.04 0.10 -0.04 2.09 1.93 2a13A1 GLU 35 HB3 -0.19 0.06 0.07 -0.04 1.99 1.89 2a13A1 GLU 35 HG2 -0.16 0.02 -0.02 -0.04 2.34 2.13 2a13A1 GLU 35 HG3 -0.22 -0.07 -0.29 -0.04 2.34 1.71 2a13A1 GLY 36 H -0.71 0.65 0.42 -0.55 8.43 8.23 2a13A1 GLY 36 HA2 -0.32 0.43 1.16 -0.51 4.01 4.76 2a13A1 GLY 36 HA3 -1.01 -0.05 0.34 -0.51 4.01 2.79 2a13A1 GLU 37 H 0.02 0.72 0.37 -0.55 8.60 9.17 2a13A1 GLU 37 HA 0.14 0.07 0.45 -0.75 4.29 4.20 2a13A1 GLU 37 HB2 0.06 -0.02 0.03 -0.04 2.09 2.12 2a13A1 GLU 37 HB3 -0.01 0.02 -0.15 -0.04 1.99 1.81 2a13A1 GLU 37 HG2 -0.00 -0.03 -0.24 -0.04 2.34 2.03 2a13A1 GLU 37 HG3 0.10 0.12 -0.24 -0.04 2.34 2.29 2a13A1 TYR 38 H 0.20 0.40 0.11 -0.55 8.29 8.45 2a13A1 TYR 38 HA 0.07 0.20 0.41 -0.75 4.56 4.48 2a13A1 TYR 38 HB2 0.16 0.10 -0.20 -0.04 3.06 3.07 2a13A1 TYR 38 HB3 0.05 -0.20 -0.03 -0.04 2.98 2.75 2a13A1 TYR 38 HD2 0.02 0.05 0.12 -0.04 7.15 7.29 2a13A1 TYR 38 HE2 -0.03 -0.00 -0.03 -0.04 6.85 6.75 2a13A1 PRO 39 HA -0.05 0.06 0.37 -0.51 4.44 4.32 2a13A1 PRO 39 HB2 -0.10 -0.02 0.03 -0.04 2.28 2.15 2a13A1 PRO 39 HB3 -0.10 0.03 0.08 -0.04 2.02 1.99 2a13A1 PRO 39 HG2 -0.46 0.04 0.08 -0.04 2.03 1.65 2a13A1 PRO 39 HG3 -0.25 0.05 0.09 -0.04 2.03 1.88 2a13A1 PRO 39 HD2 -1.67 0.13 0.21 -0.04 3.68 2.30 2a13A1 PRO 39 HD3 -0.44 0.17 0.14 -0.04 3.65 3.48 2a13A1 THR 40 H 0.15 0.01 -0.33 -0.55 8.28 7.56 2a13A1 THR 40 HA 0.05 0.14 0.50 -0.75 4.39 4.32 2a13A1 THR 40 HB 0.06 0.01 0.01 -0.04 4.32 4.36 2a13A1 THR 40 HG23 0.06 -0.01 -0.05 -0.04 1.22 1.18 2a13A1 ILE 41 H 0.16 0.18 -0.09 -0.55 8.25 7.95 2a13A1 ILE 41 HA 0.08 0.18 0.81 -0.75 4.18 4.50 2a13A1 ILE 41 HB 0.14 0.12 0.04 -0.04 1.89 2.15 2a13A1 ILE 41 HG12 0.25 -0.13 -0.06 -0.04 1.49 1.51 2a13A1 ILE 41 HG13 0.25 -0.01 -0.16 -0.04 1.21 1.26 2a13A1 ILE 41 HG23 0.08 -0.03 -0.13 -0.04 0.93 0.81 2a13A1 ILE 41 HD13 0.41 0.02 -0.19 -0.04 0.88 1.08 2a13A1 PRO 42 HA 0.09 0.09 0.77 -0.51 4.44 4.88 2a13A1 PRO 42 HB2 0.09 0.10 0.03 -0.04 2.28 2.45 2a13A1 PRO 42 HB3 0.06 -0.00 0.12 -0.04 2.02 2.16 2a13A1 PRO 42 HG2 0.08 0.03 0.06 -0.04 2.03 2.16 2a13A1 PRO 42 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 2a13A1 PRO 42 HD2 0.08 0.05 0.22 -0.04 3.68 3.98 2a13A1 PRO 42 HD3 0.06 0.16 0.18 -0.04 3.65 4.00 2a13A1 SER 43 H 0.09 0.04 0.18 -0.55 8.46 8.22 2a13A1 SER 43 HA 0.14 0.23 0.56 -0.75 4.49 4.66 2a13A1 SER 43 HB2 -0.02 0.12 0.19 -0.04 3.95 4.21 2a13A1 SER 43 HB3 0.04 -0.06 0.18 -0.04 3.93 4.05 2a13A1 PHE 44 H -0.21 0.59 0.44 -0.55 8.34 8.61 2a13A1 PHE 44 HA 0.04 0.08 0.83 -0.75 4.62 4.81 2a13A1 PHE 44 HB2 0.07 -0.02 0.13 -0.04 3.15 3.29 2a13A1 PHE 44 HB3 0.06 0.12 -0.20 -0.04 3.06 2.99 2a13A1 PHE 44 HD2 0.12 0.18 -0.20 -0.04 7.28 7.34 2a13A1 PHE 44 HE2 0.01 -0.00 -0.19 -0.04 7.38 7.16 2a13A1 PHE 44 HZ -0.07 -0.01 -0.12 -0.04 7.32 7.08 2a13A1 ARG 45 H 0.20 0.15 0.27 -0.55 8.46 8.53 2a13A1 ARG 45 HA -0.12 0.28 1.15 -0.75 4.34 4.89 2a13A1 ARG 45 HB2 0.02 -0.09 0.14 -0.04 1.90 1.93 2a13A1 ARG 45 HB3 -0.09 0.06 0.20 -0.04 1.80 1.93 2a13A1 ARG 45 HG2 -0.11 0.10 0.06 -0.04 1.67 1.67 2a13A1 ARG 45 HG3 -0.02 -0.08 -0.16 -0.04 1.67 1.37 2a13A1 ARG 45 HD2 -0.02 -0.05 0.01 -0.04 3.22 3.13 2a13A1 ARG 45 HD3 -0.07 0.03 0.02 -0.04 3.22 3.16 2a13A1 TYR 46 H -0.37 0.58 0.40 -0.55 8.29 8.34 2a13A1 TYR 46 HA -0.08 0.09 0.86 -0.75 4.56 4.67 2a13A1 TYR 46 HB2 -0.13 0.12 0.11 -0.04 3.06 3.12 2a13A1 TYR 46 HB3 0.12 0.04 -0.20 -0.04 2.98 2.90 2a13A1 TYR 46 HD2 -0.11 0.11 -0.42 -0.04 7.15 6.69 2a13A1 TYR 46 HE2 -0.13 0.01 -0.37 -0.04 6.85 6.32 2a13A1 GLY 47 H -0.55 0.55 0.31 -0.55 8.43 8.19 2a13A1 GLY 47 HA2 -0.49 0.22 1.11 -0.51 4.01 4.34 2a13A1 GLY 47 HA3 -1.38 0.03 0.40 -0.51 4.01 2.54 2a13A1 GLU 48 H -0.51 0.60 0.30 -0.55 8.60 8.44 2a13A1 GLU 48 HA -0.40 0.34 0.97 -0.75 4.29 4.44 2a13A1 GLU 48 HB2 0.14 -0.01 -0.36 -0.04 2.09 1.82 2a13A1 GLU 48 HB3 0.03 -0.09 -0.22 -0.04 1.99 1.67 2a13A1 GLU 48 HG2 0.16 -0.02 -0.34 -0.04 2.34 2.10 2a13A1 GLU 48 HG3 0.10 0.15 -0.04 -0.04 2.34 2.50 2a13A1 GLU 49 H 0.20 0.63 0.37 -0.55 8.60 9.25 2a13A1 GLU 49 HA 0.29 0.33 1.02 -0.75 4.29 5.17 2a13A1 GLU 49 HB2 0.62 -0.03 -0.01 -0.04 2.09 2.62 2a13A1 GLU 49 HB3 0.37 -0.06 0.11 -0.04 1.99 2.36 2a13A1 GLU 49 HG2 0.15 -0.02 -0.14 -0.04 2.34 2.29 2a13A1 GLU 49 HG3 0.21 0.12 0.09 -0.04 2.34 2.72 2a13A1 ILE 50 H 0.25 0.58 0.35 -0.55 8.25 8.88 2a13A1 ILE 50 HA -0.06 0.31 1.11 -0.75 4.18 4.79 2a13A1 ILE 50 HB 0.18 -0.04 0.02 -0.04 1.89 2.01 2a13A1 ILE 50 HG12 0.09 0.03 -0.13 -0.04 1.49 1.44 2a13A1 ILE 50 HG13 0.17 -0.11 -0.52 -0.04 1.21 0.71 2a13A1 ILE 50 HG23 -0.39 0.00 -0.22 -0.04 0.93 0.28 2a13A1 ILE 50 HD13 0.27 -0.01 -0.22 -0.04 0.88 0.87 2a13A1 ARG 51 H -0.17 0.61 0.38 -0.55 8.46 8.73 2a13A1 ARG 51 HA 0.12 0.34 1.08 -0.75 4.34 5.13 2a13A1 ARG 51 HB2 0.01 -0.04 0.05 -0.04 1.90 1.87 2a13A1 ARG 51 HB3 -0.06 -0.07 0.12 -0.04 1.80 1.75 2a13A1 ARG 51 HG2 0.02 -0.04 -0.36 -0.04 1.67 1.25 2a13A1 ARG 51 HG3 0.05 0.14 -0.04 -0.04 1.67 1.77 2a13A1 ARG 51 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 2a13A1 ARG 51 HD3 -0.01 -0.04 -0.08 -0.04 3.22 3.05 2a13A1 PHE 52 H 0.29 0.70 0.34 -0.55 8.34 9.12 2a13A1 PHE 52 HA -0.00 0.39 1.03 -0.75 4.62 5.29 2a13A1 PHE 52 HB2 0.11 0.23 0.01 -0.04 3.15 3.45 2a13A1 PHE 52 HB3 -0.07 -0.06 -0.12 -0.04 3.06 2.77 2a13A1 PHE 52 HD2 -0.11 0.14 -0.12 -0.04 7.28 7.15 2a13A1 PHE 52 HE2 -1.13 -0.04 -0.17 -0.04 7.38 6.00 2a13A1 PHE 52 HZ -0.74 -0.04 -0.18 -0.04 7.32 6.31 2a13A1 SER 53 H 0.15 0.55 0.33 -0.55 8.46 8.95 2a13A1 SER 53 HA 0.14 0.14 0.80 -0.75 4.49 4.81 2a13A1 SER 53 HB2 0.03 0.01 0.14 -0.04 3.95 4.08 2a13A1 SER 53 HB3 0.05 0.05 -0.17 -0.04 3.93 3.82 2a13A1 HIS 54 H -0.03 0.33 0.27 -0.55 8.41 8.43 2a13A1 HIS 54 HA 0.07 0.10 0.75 -0.75 4.63 4.80 2a13A1 HIS 54 HB2 0.04 0.05 0.30 -0.04 3.26 3.61 2a13A1 HIS 54 HB3 0.04 0.08 -0.13 -0.04 3.20 3.15 2a13A1 HIS 54 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.92 2a13A1 HIS 54 HE1 0.02 0.28 -0.47 -0.04 7.75 7.54 2a13A1 SER 55 H 0.12 0.13 0.20 -0.55 8.46 8.36 2a13A1 SER 55 HA -0.14 0.26 0.84 -0.75 4.49 4.70 2a13A1 SER 55 HB2 -0.01 0.04 0.20 -0.04 3.95 4.14 2a13A1 SER 55 HB3 -0.01 0.04 -0.05 -0.04 3.93 3.87 2a13A1 GLY 56 H 0.53 0.10 0.04 -0.55 8.43 8.55 2a13A1 GLY 56 HA2 0.25 0.25 0.33 -0.51 4.01 4.32 2a13A1 GLY 56 HA3 0.11 0.13 0.48 -0.51 4.01 4.22 2a13A1 LYS 57 H 0.11 -0.08 -0.17 -0.55 8.42 7.72 2a13A1 LYS 57 HA 0.02 0.20 0.72 -0.75 4.32 4.51 2a13A1 LYS 57 HB2 0.01 -0.05 -0.01 -0.04 1.87 1.78 2a13A1 LYS 57 HB3 -0.05 0.06 0.08 -0.04 1.79 1.84 2a13A1 LYS 57 HG2 0.03 0.01 -0.15 -0.04 1.46 1.31 2a13A1 LYS 57 HG3 -0.00 0.00 -0.04 -0.04 1.46 1.39 2a13A1 LYS 57 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 2a13A1 LYS 57 HD3 0.03 0.06 -0.18 -0.04 1.68 1.55 2a13A1 LYS 57 HE2 0.01 0.09 -0.03 -0.04 2.99 3.02 2a13A1 LYS 57 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 2a13A1 PRO 58 HA -0.35 0.03 0.54 -0.51 4.44 4.14 2a13A1 PRO 58 HB2 -0.03 0.12 0.23 -0.04 2.28 2.56 2a13A1 PRO 58 HB3 -1.07 -0.06 0.13 -0.04 2.02 0.97 2a13A1 PRO 58 HG2 -0.13 0.05 0.04 -0.04 2.03 1.95 2a13A1 PRO 58 HG3 -0.29 0.03 0.09 -0.04 2.03 1.82 2a13A1 PRO 58 HD2 -0.16 0.09 0.15 -0.04 3.68 3.73 2a13A1 PRO 58 HD3 -0.42 0.13 0.18 -0.04 3.65 3.50 2a13A1 VAL 59 H -0.00 0.56 -0.36 -0.55 8.24 7.89 2a13A1 VAL 59 HA 0.09 0.37 0.91 -0.75 4.13 4.74 2a13A1 VAL 59 HB 0.07 -0.12 -0.11 -0.04 2.12 1.92 2a13A1 VAL 59 HG13 0.18 0.01 -0.18 -0.04 0.97 0.94 2a13A1 VAL 59 HG23 -0.01 -0.01 -0.33 -0.04 0.95 0.56 2a13A1 ILE 60 H 0.18 0.68 0.36 -0.55 8.25 8.92 2a13A1 ILE 60 HA 0.15 0.22 1.05 -0.75 4.18 4.85 2a13A1 ILE 60 HB 0.03 -0.10 0.15 -0.04 1.89 1.94 2a13A1 ILE 60 HG12 -0.03 0.01 -0.12 -0.04 1.49 1.31 2a13A1 ILE 60 HG13 0.01 -0.02 -0.17 -0.04 1.21 0.98 2a13A1 ILE 60 HG23 0.04 0.05 -0.09 -0.04 0.93 0.89 2a13A1 ILE 60 HD13 -0.24 0.00 -0.10 -0.04 0.88 0.51 2a13A1 ALA 61 H 0.18 0.49 0.30 -0.55 8.40 8.82 2a13A1 ALA 61 HA 0.02 0.17 0.88 -0.75 4.34 4.65 2a13A1 ALA 61 HB3 0.11 -0.02 0.05 -0.04 1.41 1.50 2a13A1 TYR 62 H -0.12 0.66 0.39 -0.55 8.29 8.66 2a13A1 TYR 62 HA -0.40 0.31 0.92 -0.75 4.56 4.64 2a13A1 TYR 62 HB2 -0.15 0.02 -0.17 -0.04 3.06 2.71 2a13A1 TYR 62 HB3 0.02 -0.07 -0.14 -0.04 2.98 2.75 2a13A1 TYR 62 HD2 -0.54 -0.01 -0.23 -0.04 7.15 6.34 2a13A1 TYR 62 HE2 -0.08 -0.02 -0.27 -0.04 6.85 6.45 2a13A1 THR 63 H -0.48 0.62 0.38 -0.55 8.28 8.25 2a13A1 THR 63 HA -0.47 0.20 0.98 -0.75 4.39 4.35 2a13A1 THR 63 HB -0.18 0.00 -0.03 -0.04 4.32 4.06 2a13A1 THR 63 HG23 -0.12 -0.01 0.00 -0.04 1.22 1.04 2a13A1 GLN 64 H -0.30 0.59 0.44 -0.55 8.47 8.65 2a13A1 GLN 64 HA -0.13 0.35 1.13 -0.75 4.36 4.95 2a13A1 GLN 64 HB2 -0.52 -0.03 -0.26 -0.04 2.15 1.30 2a13A1 GLN 64 HB3 -0.26 -0.09 -0.02 -0.04 2.02 1.62 2a13A1 GLN 64 HG2 0.03 0.20 0.07 -0.04 2.40 2.66 2a13A1 GLN 64 HG3 0.10 -0.06 -0.16 -0.04 2.39 2.23 2a13A1 GLN 64 HE21 0.01 -0.03 -0.26 -0.04 6.97 6.65 2a13A1 GLN 64 HE22 0.10 -0.01 -0.23 -0.04 7.69 7.52 2a13A1 LYS 65 H 0.09 0.58 0.44 -0.55 8.42 8.97 2a13A1 LYS 65 HA 0.07 0.17 0.73 -0.75 4.32 4.53 2a13A1 LYS 65 HB2 0.16 0.15 0.25 -0.04 1.87 2.39 2a13A1 LYS 65 HB3 0.08 -0.03 0.08 -0.04 1.79 1.87 2a13A1 LYS 65 HG2 0.21 -0.05 0.04 -0.04 1.46 1.63 2a13A1 LYS 65 HG3 0.52 -0.01 -0.19 -0.04 1.46 1.74 2a13A1 LYS 65 HD2 0.12 0.05 -0.03 -0.04 1.69 1.79 2a13A1 LYS 65 HD3 0.07 -0.03 -0.05 -0.04 1.68 1.62 2a13A1 LYS 65 HE2 0.08 -0.04 -0.06 -0.04 2.99 2.93 2a13A1 LYS 65 HE3 0.07 -0.00 -0.11 -0.04 2.99 2.91 2a13A1 THR 66 H 0.12 0.73 0.38 -0.55 8.28 8.97 2a13A1 THR 66 HA -0.19 0.25 0.97 -0.75 4.39 4.66 2a13A1 THR 66 HB -0.10 -0.00 0.12 -0.04 4.32 4.30 2a13A1 THR 66 HG23 -0.09 -0.04 -0.22 -0.04 1.22 0.83 2a13A1 TRP 67 H -0.43 0.42 0.31 -0.55 7.97 7.73 2a13A1 TRP 67 HA 0.01 0.18 0.73 -0.75 4.62 4.79 2a13A1 TRP 67 HB2 0.03 0.00 -0.37 -0.04 3.23 2.85 2a13A1 TRP 67 HB3 0.02 0.07 -0.31 -0.04 3.23 2.97 2a13A1 TRP 67 HD1 0.05 0.22 -0.46 -0.04 7.22 6.98 2a13A1 TRP 67 HE1 0.04 0.03 -0.06 -0.04 10.20 10.17 2a13A1 TRP 67 HE3 0.05 0.04 -0.51 -0.04 7.59 7.13 2a13A1 TRP 67 HZ2 0.05 0.04 -0.02 -0.04 7.44 7.47 2a13A1 TRP 67 HZ3 0.06 -0.00 -0.21 -0.04 7.13 6.93 2a13A1 TRP 67 HH2 0.07 0.06 -0.31 -0.04 7.19 6.97 2a13A1 LYS 68 H 0.24 0.66 0.21 -0.55 8.42 8.98 2a13A1 LYS 68 HA 0.13 0.14 0.78 -0.75 4.32 4.62 2a13A1 LYS 68 HB2 0.13 -0.09 0.23 -0.04 1.87 2.10 2a13A1 LYS 68 HB3 0.11 -0.11 0.09 -0.04 1.79 1.83 2a13A1 LYS 68 HG2 0.07 0.06 0.09 -0.04 1.46 1.63 2a13A1 LYS 68 HG3 0.06 0.16 0.07 -0.04 1.46 1.70 2a13A1 LYS 68 HD2 0.04 -0.02 0.05 -0.04 1.69 1.72 2a13A1 LYS 68 HD3 0.05 -0.06 0.06 -0.04 1.68 1.69 2a13A1 LYS 68 HE2 0.01 0.02 0.02 -0.04 2.99 3.00 2a13A1 LYS 68 HE3 -0.01 0.07 0.00 -0.04 2.99 3.02 2a13A1 LEU 69 H 0.11 0.22 0.18 -0.55 8.37 8.33 2a13A1 LEU 69 HA 0.29 0.12 0.22 -0.75 4.35 4.22 2a13A1 LEU 69 HB2 0.07 -0.03 0.12 -0.04 1.64 1.76 2a13A1 LEU 69 HB3 0.09 0.06 -0.03 -0.04 1.64 1.72 2a13A1 LEU 69 HG -0.00 -0.04 -0.10 -0.04 1.64 1.46 2a13A1 LEU 69 HD13 -0.02 0.02 -0.03 -0.04 0.93 0.85 2a13A1 LEU 69 HD23 0.02 0.03 -0.10 -0.04 0.89 0.80 2a13A1 GLU 70 H 0.10 0.04 -0.07 -0.55 8.60 8.13 2a13A1 GLU 70 HA 0.07 0.14 0.34 -0.75 4.29 4.09 2a13A1 GLU 70 HB2 0.05 0.05 0.02 -0.04 2.09 2.17 2a13A1 GLU 70 HB3 0.05 0.01 0.08 -0.04 1.99 2.09 2a13A1 GLU 70 HG2 0.06 -0.06 0.05 -0.04 2.34 2.35 2a13A1 GLU 70 HG3 0.05 0.05 0.02 -0.04 2.34 2.42 2a13A1 SER 71 H 0.10 -0.02 -0.15 -0.55 8.46 7.85 2a13A1 SER 71 HA 0.03 0.22 0.59 -0.75 4.49 4.58 2a13A1 SER 71 HB2 0.03 0.06 0.05 -0.04 3.95 4.05 2a13A1 SER 71 HB3 0.04 -0.00 0.01 -0.04 3.93 3.94 2a13A1 GLY 72 H 0.17 0.38 -0.08 -0.55 8.43 8.36 2a13A1 GLY 72 HA2 0.01 0.06 0.24 -0.51 4.01 3.80 2a13A1 GLY 72 HA3 -0.12 0.10 0.59 -0.51 4.01 4.08 2a13A1 ALA 73 H 0.10 -0.10 -0.17 -0.55 8.40 7.68 2a13A1 ALA 73 HA 0.03 0.15 0.40 -0.75 4.34 4.17 2a13A1 ALA 73 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 2a13A1 PRO 74 HA 0.17 0.25 0.43 -0.51 4.44 4.77 2a13A1 PRO 74 HB2 0.01 -0.02 0.09 -0.04 2.28 2.32 2a13A1 PRO 74 HB3 0.05 0.07 0.12 -0.04 2.02 2.22 2a13A1 PRO 74 HG2 0.00 -0.01 0.09 -0.04 2.03 2.07 2a13A1 PRO 74 HG3 0.01 0.08 0.11 -0.04 2.03 2.19 2a13A1 PRO 74 HD2 0.01 0.03 0.18 -0.04 3.68 3.87 2a13A1 PRO 74 HD3 0.01 0.18 0.26 -0.04 3.65 4.05 2a13A1 HIS 76 HA -0.00 -0.03 0.22 -0.75 4.63 4.07 2a13A1 HIS 76 HB2 -0.05 -0.02 -0.05 -0.04 3.26 3.10 2a13A1 HIS 76 HB3 -0.03 -0.11 0.10 -0.04 3.20 3.12 2a13A1 HIS 76 HD2 -0.10 -0.00 -0.07 -0.04 6.97 6.76 2a13A1 HIS 76 HE1 -0.05 0.02 0.00 -0.04 7.75 7.68 2a13A1 ALA 77 H 0.11 0.13 0.24 -0.55 8.40 8.33 2a13A1 ALA 77 HA 0.03 0.20 0.71 -0.75 4.34 4.53 2a13A1 ALA 77 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2a13A1 GLU 78 H -0.07 0.60 0.36 -0.55 8.60 8.94 2a13A1 GLU 78 HA -0.01 0.13 0.70 -0.75 4.29 4.35 2a13A1 GLU 78 HB2 0.05 0.09 0.08 -0.04 2.09 2.28 2a13A1 GLU 78 HB3 0.02 -0.05 -0.01 -0.04 1.99 1.90 2a13A1 GLU 78 HG2 -0.00 -0.05 -0.16 -0.04 2.34 2.09 2a13A1 GLU 78 HG3 0.07 0.02 -0.27 -0.04 2.34 2.11 2a13A1 SER 79 H -0.00 0.62 0.43 -0.55 8.46 8.97 2a13A1 SER 79 HA -0.26 0.21 0.78 -0.75 4.49 4.46 2a13A1 SER 79 HB2 -0.15 0.08 0.27 -0.04 3.95 4.11 2a13A1 SER 79 HB3 -0.13 0.01 -0.04 -0.04 3.93 3.74 2a13A1 GLY 80 H -0.17 0.69 0.46 -0.55 8.43 8.86 2a13A1 GLY 80 HA2 -0.15 -0.02 0.44 -0.51 4.01 3.76 2a13A1 GLY 80 HA3 0.07 0.28 0.82 -0.51 4.01 4.66 2a13A1 TYR 81 H 0.16 0.58 0.40 -0.55 8.29 8.87 2a13A1 TYR 81 HA 0.25 0.30 1.07 -0.75 4.56 5.42 2a13A1 TYR 81 HB2 0.08 -0.06 0.06 -0.04 3.06 3.10 2a13A1 TYR 81 HB3 0.10 0.03 -0.04 -0.04 2.98 3.03 2a13A1 TYR 81 HD2 0.08 -0.00 -0.12 -0.04 7.15 7.07 2a13A1 TYR 81 HE2 0.05 -0.02 -0.06 -0.04 6.85 6.78 2a13A1 PHE 82 H 0.44 0.71 0.39 -0.55 8.34 9.32 2a13A1 PHE 82 HA 0.02 0.14 0.93 -0.75 4.62 4.96 2a13A1 PHE 82 HB2 0.01 0.00 0.17 -0.04 3.15 3.29 2a13A1 PHE 82 HB3 -0.08 0.02 -0.07 -0.04 3.06 2.89 2a13A1 PHE 82 HD2 -0.11 -0.05 -0.27 -0.04 7.28 6.82 2a13A1 PHE 82 HE2 -0.64 -0.01 -0.22 -0.04 7.38 6.47 2a13A1 PHE 82 HZ -0.55 -0.00 -0.21 -0.04 7.32 6.51 2a13A1 ARG 83 H 0.05 0.64 0.24 -0.55 8.46 8.83 2a13A1 ARG 83 HA 0.09 0.30 0.99 -0.75 4.34 4.96 2a13A1 ARG 83 HB2 0.04 -0.03 0.22 -0.04 1.90 2.10 2a13A1 ARG 83 HB3 0.06 0.02 0.11 -0.04 1.80 1.95 2a13A1 ARG 83 HG2 0.07 0.09 -0.07 -0.04 1.67 1.72 2a13A1 ARG 83 HG3 0.12 -0.12 -0.50 -0.04 1.67 1.13 2a13A1 ARG 83 HD2 0.04 -0.04 -0.10 -0.04 3.22 3.08 2a13A1 ARG 83 HD3 0.05 -0.02 -0.11 -0.04 3.22 3.10 2a13A1 PRO 84 HA 0.10 0.14 0.76 -0.51 4.44 4.93 2a13A1 PRO 84 HB2 -0.09 0.11 -0.05 -0.04 2.28 2.20 2a13A1 PRO 84 HB3 -0.16 -0.05 -0.01 -0.04 2.02 1.76 2a13A1 PRO 84 HG2 0.03 0.11 -0.20 -0.04 2.03 1.93 2a13A1 PRO 84 HG3 -0.10 -0.02 -0.07 -0.04 2.03 1.80 2a13A1 PRO 84 HD2 0.06 0.19 0.04 -0.04 3.68 3.93 2a13A1 PRO 84 HD3 0.06 0.05 -0.32 -0.04 3.65 3.40 2a13A1 ARG 85 H 0.16 0.61 0.33 -0.55 8.46 9.00 2a13A1 ARG 85 HA -0.38 0.20 0.87 -0.75 4.34 4.28 2a13A1 ARG 85 HB2 -0.06 -0.02 0.06 -0.04 1.90 1.83 2a13A1 ARG 85 HB3 -0.22 -0.09 0.11 -0.04 1.80 1.57 2a13A1 ARG 85 HG2 -0.13 0.05 0.01 -0.04 1.67 1.55 2a13A1 ARG 85 HG3 -0.01 0.08 -0.44 -0.04 1.67 1.27 2a13A1 ARG 85 HD2 0.02 0.02 -0.06 -0.04 3.22 3.16 2a13A1 ARG 85 HD3 -0.02 -0.04 -0.06 -0.04 3.22 3.06 2a13A1 PRO 86 HA -0.00 0.14 0.38 -0.51 4.44 4.45 2a13A1 PRO 86 HB2 -0.08 0.03 0.01 -0.04 2.28 2.20 2a13A1 PRO 86 HB3 -0.05 0.07 0.11 -0.04 2.02 2.11 2a13A1 PRO 86 HG2 -0.27 0.02 0.08 -0.04 2.03 1.83 2a13A1 PRO 86 HG3 -0.38 0.05 0.07 -0.04 2.03 1.72 2a13A1 PRO 86 HD2 -0.72 0.09 0.23 -0.04 3.68 3.24 2a13A1 PRO 86 HD3 -1.61 0.17 0.21 -0.04 3.65 2.38 2a13A1 ASP 87 H -0.12 0.07 -0.26 -0.55 8.40 7.54 2a13A1 ASP 87 HA -0.08 0.16 0.72 -0.75 4.63 4.68 2a13A1 ASP 87 HB2 -0.07 0.04 0.18 -0.04 2.71 2.81 2a13A1 ASP 87 HB3 -0.07 0.00 0.10 -0.04 2.70 2.69 2a13A1 GLY 88 H -0.15 0.49 -0.22 -0.55 8.43 8.00 2a13A1 GLY 88 HA2 -1.06 0.02 0.39 -0.51 4.01 2.85 2a13A1 GLY 88 HA3 -0.39 0.13 0.73 -0.51 4.01 3.97 2a13A1 SER 89 H -0.10 -0.06 -0.22 -0.55 8.46 7.54 2a13A1 SER 89 HA -0.03 0.30 0.92 -0.75 4.49 4.92 2a13A1 SER 89 HB2 -0.02 0.05 0.16 -0.04 3.95 4.10 2a13A1 SER 89 HB3 -0.04 -0.00 0.07 -0.04 3.93 3.92 2a13A1 ILE 90 H 0.02 0.53 0.30 -0.55 8.25 8.56 2a13A1 ILE 90 HA 0.06 0.25 0.66 -0.75 4.18 4.40 2a13A1 ILE 90 HB 0.22 0.06 -0.24 -0.04 1.89 1.89 2a13A1 ILE 90 HG12 -0.06 -0.03 -0.47 -0.04 1.49 0.89 2a13A1 ILE 90 HG13 0.03 0.01 -0.42 -0.04 1.21 0.80 2a13A1 ILE 90 HG23 0.09 -0.02 -0.44 -0.04 0.93 0.52 2a13A1 ILE 90 HD13 0.05 -0.01 -0.23 -0.04 0.88 0.65 2a13A1 GLU 91 H 0.01 0.51 0.25 -0.55 8.60 8.82 2a13A1 GLU 91 HA -0.04 0.29 0.95 -0.75 4.29 4.73 2a13A1 GLU 91 HB2 -0.02 0.05 0.16 -0.04 2.09 2.24 2a13A1 GLU 91 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.99 2a13A1 GLU 91 HG2 0.02 0.06 0.13 -0.04 2.34 2.51 2a13A1 GLU 91 HG3 0.01 -0.02 -0.12 -0.04 2.34 2.17 2a13A1 VAL 92 H -0.10 0.71 0.33 -0.55 8.24 8.64 2a13A1 VAL 92 HA -0.17 0.33 1.06 -0.75 4.13 4.59 2a13A1 VAL 92 HB -0.32 -0.08 -0.03 -0.04 2.12 1.66 2a13A1 VAL 92 HG13 -0.56 0.00 -0.28 -0.04 0.97 0.09 2a13A1 VAL 92 HG23 -0.83 -0.02 -0.30 -0.04 0.95 -0.24 2a13A1 VAL 93 H 0.04 0.56 0.37 -0.55 8.24 8.66 2a13A1 VAL 93 HA 0.01 0.32 1.16 -0.75 4.13 4.86 2a13A1 VAL 93 HB 0.08 0.02 0.09 -0.04 2.12 2.27 2a13A1 VAL 93 HG13 0.03 -0.01 -0.03 -0.04 0.97 0.92 2a13A1 VAL 93 HG23 0.18 -0.01 0.10 -0.04 0.95 1.18 2a13A1 ILE 94 H 0.03 0.54 0.35 -0.55 8.25 8.62 2a13A1 ILE 94 HA 0.09 0.27 1.03 -0.75 4.18 4.83 2a13A1 ILE 94 HB 0.03 -0.06 -0.04 -0.04 1.89 1.78 2a13A1 ILE 94 HG12 0.17 0.04 -0.29 -0.04 1.49 1.37 2a13A1 ILE 94 HG13 -0.01 -0.10 -0.72 -0.04 1.21 0.34 2a13A1 ILE 94 HG23 0.11 -0.01 -0.28 -0.04 0.93 0.71 2a13A1 ILE 94 HD13 -0.03 -0.00 -0.26 -0.04 0.88 0.54 2a13A1 ALA 95 H 0.05 0.75 0.44 -0.55 8.40 9.10 2a13A1 ALA 95 HA 0.03 0.22 1.05 -0.75 4.34 4.88 2a13A1 ALA 95 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 2a13A1 GLN 96 H 0.01 0.74 0.33 -0.55 8.47 9.00 2a13A1 GLN 96 HA 0.01 0.21 1.15 -0.75 4.36 4.97 2a13A1 GLN 96 HB2 -0.02 -0.12 0.11 -0.04 2.15 2.08 2a13A1 GLN 96 HB3 -0.03 -0.04 0.09 -0.04 2.02 1.99 2a13A1 GLN 96 HG2 0.01 0.04 -0.17 -0.04 2.40 2.24 2a13A1 GLN 96 HG3 0.01 0.02 -0.29 -0.04 2.39 2.09 2a13A1 GLN 96 HE21 -0.03 0.03 -0.14 -0.04 6.97 6.79 2a13A1 GLN 96 HE22 -0.00 0.01 -0.16 -0.04 7.69 7.49 2a13A1 SER 97 H 0.01 0.74 0.41 -0.55 8.46 9.06 2a13A1 SER 97 HA 0.02 0.08 0.38 -0.75 4.49 4.21 2a13A1 SER 97 HB2 0.05 0.03 0.12 -0.04 3.95 4.11 2a13A1 SER 97 HB3 0.04 0.04 0.18 -0.04 3.93 4.15 2a13A1 THR 98 H -0.03 0.02 -0.27 -0.55 8.28 7.45 2a13A1 THR 98 HA -0.00 0.14 0.55 -0.75 4.39 4.31 2a13A1 THR 98 HB -0.07 0.03 0.07 -0.04 4.32 4.32 2a13A1 THR 98 HG23 -0.21 0.00 0.01 -0.04 1.22 0.99 2a13A1 GLY 99 H -0.01 0.49 -0.26 -0.55 8.43 8.10 2a13A1 GLY 99 HA2 -0.00 0.02 0.27 -0.51 4.01 3.79 2a13A1 GLY 99 HA3 -0.01 0.15 0.75 -0.51 4.01 4.39 2a13A1 LEU 100 H -0.02 -0.05 0.02 -0.55 8.37 7.77 2a13A1 LEU 100 HA -0.01 0.40 0.91 -0.75 4.35 4.90 2a13A1 LEU 100 HB2 -0.03 -0.15 -0.00 -0.04 1.64 1.42 2a13A1 LEU 100 HB3 -0.02 0.05 -0.07 -0.04 1.64 1.56 2a13A1 LEU 100 HG -0.03 0.11 -0.21 -0.04 1.64 1.48 2a13A1 LEU 100 HD13 -0.04 -0.01 -0.31 -0.04 0.93 0.53 2a13A1 LEU 100 HD23 -0.05 -0.03 -0.10 -0.04 0.89 0.67 2a13A1 VAL 101 H -0.00 0.47 0.32 -0.55 8.24 8.47 2a13A1 VAL 101 HA 0.01 0.28 0.90 -0.75 4.13 4.56 2a13A1 VAL 101 HB 0.02 0.04 0.11 -0.04 2.12 2.24 2a13A1 VAL 101 HG13 0.02 -0.00 -0.07 -0.04 0.97 0.88 2a13A1 VAL 101 HG23 0.01 -0.02 -0.06 -0.04 0.95 0.83 2a13A1 GLU 102 H 0.01 0.62 0.37 -0.55 8.60 9.05 2a13A1 GLU 102 HA -0.01 0.28 1.05 -0.75 4.29 4.86 2a13A1 GLU 102 HB2 -0.01 -0.08 0.02 -0.04 2.09 1.98 2a13A1 GLU 102 HB3 -0.02 0.04 -0.09 -0.04 1.99 1.87 2a13A1 GLU 102 HG2 -0.02 0.05 -0.08 -0.04 2.34 2.26 2a13A1 GLU 102 HG3 -0.01 -0.06 -0.42 -0.04 2.34 1.80 2a13A1 VAL 103 H -0.01 0.57 0.32 -0.55 8.24 8.57 2a13A1 VAL 103 HA -0.01 0.24 1.03 -0.75 4.13 4.64 2a13A1 VAL 103 HB -0.01 -0.09 0.22 -0.04 2.12 2.20 2a13A1 VAL 103 HG13 -0.01 0.01 -0.05 -0.04 0.97 0.88 2a13A1 VAL 103 HG23 0.00 0.00 -0.05 -0.04 0.95 0.87 2a13A1 GLN 104 H -0.05 0.82 0.34 -0.55 8.47 9.04 2a13A1 GLN 104 HA -0.04 0.15 0.80 -0.75 4.36 4.52 2a13A1 GLN 104 HB2 -0.12 0.01 0.07 -0.04 2.15 2.07 2a13A1 GLN 104 HB3 -0.08 -0.01 -0.13 -0.04 2.02 1.76 2a13A1 GLN 104 HG2 -0.05 -0.06 -0.34 -0.04 2.40 1.90 2a13A1 GLN 104 HG3 -0.08 -0.00 -0.22 -0.04 2.39 2.05 2a13A1 GLN 104 HE21 -0.03 0.22 -0.30 -0.04 6.97 6.82 2a13A1 GLN 104 HE22 -0.03 -0.04 -0.22 -0.04 7.69 7.35 2a13A1 LYS 105 H -0.03 0.67 0.40 -0.55 8.42 8.91 2a13A1 LYS 105 HA -0.03 0.25 1.06 -0.75 4.32 4.84 2a13A1 LYS 105 HB2 -0.01 0.02 0.13 -0.04 1.87 1.96 2a13A1 LYS 105 HB3 -0.01 0.02 0.17 -0.04 1.79 1.93 2a13A1 LYS 105 HG2 -0.02 0.12 -0.07 -0.04 1.46 1.45 2a13A1 LYS 105 HG3 -0.02 -0.08 -0.25 -0.04 1.46 1.08 2a13A1 LYS 105 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 2a13A1 LYS 105 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 2a13A1 LYS 105 HE2 -0.01 -0.00 -0.02 -0.04 2.99 2.93 2a13A1 LYS 105 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2a13A1 GLY 106 H -0.01 0.58 0.38 -0.55 8.43 8.83 2a13A1 GLY 106 HA2 -0.01 -0.01 0.41 -0.51 4.01 3.89 2a13A1 GLY 106 HA3 0.00 0.33 0.85 -0.51 4.01 4.69 2a13A1 THR 107 H 0.03 0.55 0.41 -0.55 8.28 8.72 2a13A1 THR 107 HA -0.01 0.27 1.14 -0.75 4.39 5.03 2a13A1 THR 107 HB -0.08 0.13 0.09 -0.04 4.32 4.42 2a13A1 THR 107 HG23 -0.04 -0.03 -0.19 -0.04 1.22 0.92 2a13A1 TYR 108 H -0.18 0.67 0.35 -0.55 8.29 8.58 2a13A1 TYR 108 HA 0.04 0.18 0.92 -0.75 4.56 4.95 2a13A1 TYR 108 HB2 0.06 0.10 0.09 -0.04 3.06 3.28 2a13A1 TYR 108 HB3 0.04 -0.05 -0.04 -0.04 2.98 2.88 2a13A1 TYR 108 HD2 0.03 -0.02 -0.30 -0.04 7.15 6.82 2a13A1 TYR 108 HE2 0.00 -0.00 -0.03 -0.04 6.85 6.77 2a13A1 ASN 109 H 0.19 0.66 0.23 -0.55 8.53 9.06 2a13A1 ASN 109 HA -0.02 0.16 0.95 -0.75 4.76 5.10 2a13A1 ASN 109 HB2 0.01 0.09 -0.11 -0.04 2.88 2.84 2a13A1 ASN 109 HB3 0.05 -0.04 0.11 -0.04 2.79 2.87 2a13A1 ASN 109 HD21 -0.01 0.01 0.01 -0.04 7.03 6.99 2a13A1 ASN 109 HD22 -0.02 0.08 -0.01 -0.04 7.74 7.75 2a13A1 VAL 110 H 0.07 0.21 0.15 -0.55 8.24 8.12 2a13A1 VAL 110 HA 0.17 0.17 0.45 -0.75 4.13 4.16 2a13A1 VAL 110 HB 0.07 -0.05 0.18 -0.04 2.12 2.28 2a13A1 VAL 110 HG13 0.07 0.02 -0.07 -0.04 0.97 0.95 2a13A1 VAL 110 HG23 0.22 0.04 0.04 -0.04 0.95 1.22 2a13A1 ASP 111 H 0.03 0.07 0.01 -0.55 8.40 7.96 2a13A1 ASP 111 HA 0.01 0.12 0.32 -0.75 4.63 4.33 2a13A1 ASP 111 HB2 0.01 -0.04 0.08 -0.04 2.71 2.72 2a13A1 ASP 111 HB3 0.00 0.05 0.04 -0.04 2.70 2.76 2a13A1 GLU 112 H 0.02 -0.02 -0.41 -0.55 8.60 7.64 2a13A1 GLU 112 HA -0.01 0.20 0.73 -0.75 4.29 4.46 2a13A1 GLU 112 HB2 0.02 -0.04 -0.01 -0.04 2.09 2.03 2a13A1 GLU 112 HB3 0.01 0.05 0.05 -0.04 1.99 2.05 2a13A1 GLU 112 HG2 0.00 0.06 -0.12 -0.04 2.34 2.23 2a13A1 GLU 112 HG3 0.01 -0.11 -0.07 -0.04 2.34 2.13 2a13A1 GLN 113 H -0.01 0.26 -0.26 -0.55 8.47 7.91 2a13A1 GLN 113 HA -0.10 0.05 0.37 -0.75 4.36 3.93 2a13A1 GLN 113 HB2 -0.22 0.15 0.11 -0.04 2.15 2.14 2a13A1 GLN 113 HB3 -0.74 -0.10 0.23 -0.04 2.02 1.36 2a13A1 GLN 113 HG2 -0.37 0.02 0.10 -0.04 2.40 2.10 2a13A1 GLN 113 HG3 -0.16 0.10 -0.08 -0.04 2.39 2.21 2a13A1 GLN 113 HE21 -0.12 -0.03 -0.00 -0.04 6.97 6.77 2a13A1 GLN 113 HE22 -0.23 0.02 0.02 -0.04 7.69 7.45 2a13A1 SER 114 H 0.08 0.25 0.05 -0.55 8.46 8.29 2a13A1 SER 114 HA 0.12 0.29 0.93 -0.75 4.49 5.07 2a13A1 SER 114 HB2 0.08 0.08 0.08 -0.04 3.95 4.15 2a13A1 SER 114 HB3 0.04 0.08 -0.09 -0.04 3.93 3.92 2a13A1 ILE 115 H 0.19 0.67 0.31 -0.55 8.25 8.87 2a13A1 ILE 115 HA 0.18 0.20 0.94 -0.75 4.18 4.74 2a13A1 ILE 115 HB 0.33 -0.09 0.05 -0.04 1.89 2.14 2a13A1 ILE 115 HG12 0.14 0.04 -0.14 -0.04 1.49 1.49 2a13A1 ILE 115 HG13 0.17 -0.07 -0.62 -0.04 1.21 0.66 2a13A1 ILE 115 HG23 0.15 0.01 -0.24 -0.04 0.93 0.80 2a13A1 ILE 115 HD13 -0.11 -0.00 -0.18 -0.04 0.88 0.55 2a13A1 LYS 116 H 0.10 0.75 0.33 -0.55 8.42 9.04 2a13A1 LYS 116 HA 0.06 0.18 1.12 -0.75 4.32 4.92 2a13A1 LYS 116 HB2 0.03 -0.03 0.14 -0.04 1.87 1.98 2a13A1 LYS 116 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 2a13A1 LYS 116 HG2 0.04 0.07 -0.05 -0.04 1.46 1.47 2a13A1 LYS 116 HG3 0.06 -0.07 -0.31 -0.04 1.46 1.09 2a13A1 LYS 116 HD2 0.02 -0.02 -0.07 -0.04 1.69 1.58 2a13A1 LYS 116 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 2a13A1 LYS 116 HE2 0.02 0.03 -0.08 -0.04 2.99 2.92 2a13A1 LYS 116 HE3 0.03 -0.02 -0.10 -0.04 2.99 2.86 2a13A1 LEU 117 H 0.02 0.53 0.32 -0.55 8.37 8.70 2a13A1 LEU 117 HA -0.00 0.23 0.80 -0.75 4.35 4.63 2a13A1 LEU 117 HB2 -0.01 0.00 0.05 -0.04 1.64 1.65 2a13A1 LEU 117 HB3 -0.04 -0.07 -0.14 -0.04 1.64 1.35 2a13A1 LEU 117 HG 0.06 -0.06 -0.51 -0.04 1.64 1.10 2a13A1 LEU 117 HD13 -0.06 -0.01 -0.24 -0.04 0.93 0.58 2a13A1 LEU 117 HD23 -0.05 0.01 -0.44 -0.04 0.89 0.36 2a13A1 LYS 118 H -0.01 0.71 0.43 -0.55 8.42 8.99 2a13A1 LYS 118 HA -0.01 0.14 0.93 -0.75 4.32 4.61 2a13A1 LYS 118 HB2 -0.01 0.02 0.07 -0.04 1.87 1.92 2a13A1 LYS 118 HB3 -0.01 0.02 0.10 -0.04 1.79 1.87 2a13A1 LYS 118 HG2 -0.00 0.02 -0.03 -0.04 1.46 1.41 2a13A1 LYS 118 HG3 -0.00 -0.06 -0.31 -0.04 1.46 1.04 2a13A1 LYS 118 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2a13A1 LYS 118 HD3 -0.00 -0.02 -0.06 -0.04 1.68 1.55 2a13A1 LYS 118 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.89 2a13A1 LYS 118 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 2a13A1 SER 119 H -0.01 0.40 0.31 -0.55 8.46 8.61 2a13A1 SER 119 HA -0.02 0.12 0.70 -0.75 4.49 4.54 2a13A1 SER 119 HB2 -0.02 0.04 0.02 -0.04 3.95 3.95 2a13A1 SER 119 HB3 -0.02 0.03 0.17 -0.04 3.93 4.07 2a13A1 ASP 120 H -0.02 0.52 0.47 -0.55 8.40 8.83 2a13A1 ASP 120 HA -0.01 0.10 0.77 -0.75 4.63 4.74 2a13A1 ASP 120 HB2 -0.01 0.02 0.13 -0.04 2.71 2.81 2a13A1 ASP 120 HB3 -0.01 -0.03 -0.06 -0.04 2.70 2.56 2a13A1 LEU 121 H -0.01 0.31 0.23 -0.55 8.37 8.35 2a13A1 LEU 121 HA -0.01 0.16 0.68 -0.75 4.35 4.43 2a13A1 LEU 121 HB2 -0.00 0.12 -0.17 -0.04 1.64 1.54 2a13A1 LEU 121 HB3 -0.00 -0.12 0.03 -0.04 1.64 1.50 2a13A1 LEU 121 HG -0.00 0.08 -0.10 -0.04 1.64 1.57 2a13A1 LEU 121 HD13 -0.00 0.00 -0.06 -0.04 0.93 0.83 2a13A1 LEU 121 HD23 -0.00 -0.02 -0.34 -0.04 0.89 0.49 2a13A1 VAL 122 H -0.01 0.33 0.15 -0.55 8.24 8.16 2a13A1 VAL 122 HA -0.01 0.23 0.83 -0.75 4.13 4.42 2a13A1 VAL 122 HB -0.02 0.15 0.06 -0.04 2.12 2.26 2a13A1 VAL 122 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.71 2a13A1 VAL 122 HG23 -0.02 -0.03 -0.20 -0.04 0.95 0.66 2a13A1 GLY 123 H -0.01 0.64 0.25 -0.55 8.43 8.77 2a13A1 GLY 123 HA2 -0.01 0.15 0.86 -0.51 4.01 4.50 2a13A1 GLY 123 HA3 -0.00 0.01 0.29 -0.51 4.01 3.80 2a13A1 ASN 124 H -0.01 0.17 0.20 -0.55 8.53 8.34 2a13A1 ASN 124 HA -0.01 0.02 0.33 -0.75 4.76 4.35 2a13A1 ASN 124 HB2 -0.00 -0.13 -0.13 -0.04 2.88 2.57 2a13A1 ASN 124 HB3 -0.01 0.33 0.29 -0.04 2.79 3.36 2a13A1 ASN 124 HD21 -0.00 -0.10 0.10 -0.04 7.03 6.99 2a13A1 ASN 124 HD22 -0.01 0.57 0.25 -0.04 7.74 8.52 2a13A1 ALA 125 H -0.02 0.11 -0.26 -0.55 8.40 7.69 2a13A1 ALA 125 HA -0.03 0.14 0.78 -0.75 4.34 4.48 2a13A1 ALA 125 HB3 -0.03 -0.01 -0.05 -0.04 1.41 1.28 2a13A1 SER 126 H -0.03 0.13 0.15 -0.55 8.46 8.17 2a13A1 SER 126 HA -0.01 0.15 0.61 -0.75 4.49 4.48 2a13A1 SER 126 HB2 -0.01 0.01 0.04 -0.04 3.95 3.94 2a13A1 SER 126 HB3 -0.02 0.05 0.09 -0.04 3.93 4.01 2a13A1 LYS 127 H -0.04 -0.12 0.02 -0.55 8.42 7.73 2a13A1 LYS 127 HA -0.02 0.23 0.93 -0.75 4.32 4.71 2a13A1 LYS 127 HB2 -0.04 -0.01 0.01 -0.04 1.87 1.78 2a13A1 LYS 127 HB3 -0.02 -0.03 0.01 -0.04 1.79 1.70 2a13A1 LYS 127 HG2 -0.01 0.13 -0.19 -0.04 1.46 1.35 2a13A1 LYS 127 HG3 -0.02 -0.07 -0.23 -0.04 1.46 1.10 2a13A1 LYS 127 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.59 2a13A1 LYS 127 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.59 2a13A1 LYS 127 HE2 -0.01 0.00 -0.05 -0.04 2.99 2.89 2a13A1 LYS 127 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 2a13A1 VAL 128 H -0.05 -0.14 0.06 -0.55 8.24 7.56 2a13A1 VAL 128 HA -0.07 0.25 0.54 -0.75 4.13 4.10 2a13A1 VAL 128 HB -0.06 -0.09 0.02 -0.04 2.12 1.95 2a13A1 VAL 128 HG13 -0.07 0.05 -0.23 -0.04 0.97 0.68 2a13A1 VAL 128 HG23 -0.13 -0.02 -0.01 -0.04 0.95 0.75 2a13A1 LYS 129 H -0.02 0.67 0.28 -0.55 8.42 8.80 2a13A1 LYS 129 HA -0.01 0.15 0.81 -0.75 4.32 4.51 2a13A1 LYS 129 HB2 -0.00 0.01 -0.15 -0.04 1.87 1.69 2a13A1 LYS 129 HB3 -0.00 -0.02 -0.11 -0.04 1.79 1.62 2a13A1 LYS 129 HG2 -0.00 0.01 -0.15 -0.04 1.46 1.28 2a13A1 LYS 129 HG3 0.00 -0.01 -0.31 -0.04 1.46 1.10 2a13A1 LYS 129 HD2 -0.01 0.14 -0.24 -0.04 1.69 1.54 2a13A1 LYS 129 HD3 -0.01 -0.04 -0.13 -0.04 1.68 1.46 2a13A1 LYS 129 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.86 2a13A1 LYS 129 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2a13A1 GLU 130 H -0.01 0.31 0.20 -0.55 8.60 8.56 2a13A1 GLU 130 HA -0.01 0.13 0.80 -0.75 4.29 4.45 2a13A1 GLU 130 HB2 0.00 -0.01 0.02 -0.04 2.09 2.06 2a13A1 GLU 130 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 2a13A1 GLU 130 HG2 -0.00 -0.00 -0.04 -0.04 2.34 2.25 2a13A1 GLU 130 HG3 -0.01 0.12 -0.10 -0.04 2.34 2.31 2a13A1 ILE 131 H -0.01 0.16 0.20 -0.55 8.25 8.04 2a13A1 ILE 131 HA -0.01 0.41 0.98 -0.75 4.18 4.81 2a13A1 ILE 131 HB -0.02 -0.10 0.03 -0.04 1.89 1.75 2a13A1 ILE 131 HG12 -0.04 0.10 -0.08 -0.04 1.49 1.44 2a13A1 ILE 131 HG13 -0.03 -0.06 -0.56 -0.04 1.21 0.51 2a13A1 ILE 131 HG23 -0.02 -0.00 -0.20 -0.04 0.93 0.67 2a13A1 ILE 131 HD13 -0.03 -0.02 -0.15 -0.04 0.88 0.64 2a13A1 SER 132 H 0.00 0.57 0.24 -0.55 8.46 8.73 2a13A1 SER 132 HA -0.02 0.15 0.95 -0.75 4.49 4.82 2a13A1 SER 132 HB2 -0.01 0.00 0.19 -0.04 3.95 4.09 2a13A1 SER 132 HB3 -0.00 0.00 0.07 -0.04 3.93 3.96 2a13A1 ARG 133 H -0.03 0.49 0.19 -0.55 8.46 8.55 2a13A1 ARG 133 HA -0.13 0.28 1.01 -0.75 4.34 4.74 2a13A1 ARG 133 HB2 -0.04 -0.06 -0.03 -0.04 1.90 1.72 2a13A1 ARG 133 HB3 -0.27 0.02 -0.11 -0.04 1.80 1.40 2a13A1 ARG 133 HG2 -0.13 0.07 -0.14 -0.04 1.67 1.43 2a13A1 ARG 133 HG3 -0.06 -0.06 -0.47 -0.04 1.67 1.03 2a13A1 ARG 133 HD2 -0.05 -0.03 -0.22 -0.04 3.22 2.88 2a13A1 ARG 133 HD3 -0.10 0.02 -0.20 -0.04 3.22 2.90 2a13A1 GLU 134 H -0.19 0.60 0.32 -0.55 8.60 8.78 2a13A1 GLU 134 HA 0.01 0.30 1.13 -0.75 4.29 4.98 2a13A1 GLU 134 HB2 -0.03 -0.05 0.14 -0.04 2.09 2.11 2a13A1 GLU 134 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 2a13A1 GLU 134 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 2a13A1 GLU 134 HG3 -0.02 -0.06 -0.34 -0.04 2.34 1.88 2a13A1 PHE 135 H 0.24 0.62 0.38 -0.55 8.34 9.03 2a13A1 PHE 135 HA 0.10 0.33 1.07 -0.75 4.62 5.37 2a13A1 PHE 135 HB2 0.07 -0.09 0.06 -0.04 3.15 3.15 2a13A1 PHE 135 HB3 0.04 0.05 -0.03 -0.04 3.06 3.07 2a13A1 PHE 135 HD2 0.08 0.05 -0.18 -0.04 7.28 7.19 2a13A1 PHE 135 HE2 -0.00 -0.01 -0.24 -0.04 7.38 7.08 2a13A1 PHE 135 HZ -0.10 -0.02 -0.23 -0.04 7.32 6.93 2a13A1 GLU 136 H 0.14 0.65 0.36 -0.55 8.60 9.20 2a13A1 GLU 136 HA 0.08 0.24 0.77 -0.75 4.29 4.63 2a13A1 GLU 136 HB2 0.05 -0.02 -0.15 -0.04 2.09 1.92 2a13A1 GLU 136 HB3 0.03 -0.08 -0.01 -0.04 1.99 1.88 2a13A1 GLU 136 HG2 0.00 0.14 -0.26 -0.04 2.34 2.18 2a13A1 GLU 136 HG3 0.01 0.09 -0.00 -0.04 2.34 2.40 2a13A1 LEU 137 H -0.04 0.68 0.31 -0.55 8.37 8.78 2a13A1 LEU 137 HA 0.00 0.26 0.87 -0.75 4.35 4.72 2a13A1 LEU 137 HB2 -0.20 0.01 0.09 -0.04 1.64 1.50 2a13A1 LEU 137 HB3 -0.20 -0.00 0.17 -0.04 1.64 1.57 2a13A1 LEU 137 HG 0.04 -0.21 -0.19 -0.04 1.64 1.24 2a13A1 LEU 137 HD13 0.25 0.07 -0.35 -0.04 0.93 0.86 2a13A1 LEU 137 HD23 -0.07 -0.00 -0.05 -0.04 0.89 0.73 2a13A1 VAL 138 H 0.04 0.80 0.27 -0.55 8.24 8.80 2a13A1 VAL 138 HA 0.00 0.13 0.91 -0.75 4.13 4.42 2a13A1 VAL 138 HB 0.01 -0.03 -0.00 -0.04 2.12 2.06 2a13A1 VAL 138 HG13 0.00 0.01 -0.22 -0.04 0.97 0.72 2a13A1 VAL 138 HG23 0.02 0.03 0.04 -0.04 0.95 0.99 2a13A1 ASP 139 H 0.01 0.20 0.12 -0.55 8.40 8.19 2a13A1 ASP 139 HA 0.02 0.04 0.33 -0.75 4.63 4.27 2a13A1 ASP 139 HB2 0.02 -0.03 0.02 -0.04 2.71 2.68 2a13A1 ASP 139 HB3 0.03 0.10 0.11 -0.04 2.70 2.90 2a13A1 GLY 140 H 0.05 0.07 -0.37 -0.55 8.43 7.64 2a13A1 GLY 140 HA2 0.13 0.01 0.23 -0.51 4.01 3.88 2a13A1 GLY 140 HA3 0.10 0.09 0.38 -0.51 4.01 4.07 2a13A1 LYS 141 H 0.11 0.50 -0.45 -0.55 8.42 8.03 2a13A1 LYS 141 HA 0.38 0.15 0.93 -0.75 4.32 5.02 2a13A1 LYS 141 HB2 0.08 0.02 0.07 -0.04 1.87 2.00 2a13A1 LYS 141 HB3 0.13 0.02 -0.02 -0.04 1.79 1.88 2a13A1 LYS 141 HG2 0.13 -0.04 -0.03 -0.04 1.46 1.48 2a13A1 LYS 141 HG3 0.09 0.15 -0.04 -0.04 1.46 1.62 2a13A1 LYS 141 HD2 0.05 -0.02 -0.03 -0.04 1.69 1.64 2a13A1 LYS 141 HD3 0.07 -0.04 -0.09 -0.04 1.68 1.57 2a13A1 LYS 141 HE2 0.04 0.03 0.01 -0.04 2.99 3.03 2a13A1 LYS 141 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.92 2a13A1 LEU 142 H 0.21 0.54 0.27 -0.55 8.37 8.84 2a13A1 LEU 142 HA -0.11 0.16 0.82 -0.75 4.35 4.46 2a13A1 LEU 142 HB2 -1.48 0.05 -0.02 -0.04 1.64 0.15 2a13A1 LEU 142 HB3 -0.37 -0.08 0.08 -0.04 1.64 1.23 2a13A1 LEU 142 HG 0.05 0.00 -0.32 -0.04 1.64 1.33 2a13A1 LEU 142 HD13 -0.14 0.01 -0.14 -0.04 0.93 0.62 2a13A1 LEU 142 HD23 -0.50 -0.01 -0.17 -0.04 0.89 0.18 2a13A1 SER 143 H 0.03 0.69 0.41 -0.55 8.46 9.05 2a13A1 SER 143 HA -0.07 0.30 1.16 -0.75 4.49 5.12 2a13A1 SER 143 HB2 -0.07 0.00 0.14 -0.04 3.95 3.98 2a13A1 SER 143 HB3 -0.02 0.00 0.05 -0.04 3.93 3.92 2a13A1 TYR 144 H -0.36 0.50 0.37 -0.55 8.29 8.26 2a13A1 TYR 144 HA -0.17 0.30 0.61 -0.75 4.56 4.54 2a13A1 TYR 144 HB2 -0.65 0.03 0.03 -0.04 3.06 2.43 2a13A1 TYR 144 HB3 -0.37 -0.00 -0.11 -0.04 2.98 2.46 2a13A1 TYR 144 HD2 -0.03 0.01 -0.48 -0.04 7.15 6.61 2a13A1 TYR 144 HE2 0.05 -0.02 -0.30 -0.04 6.85 6.54 2a13A1 VAL 145 H -0.02 0.58 0.35 -0.55 8.24 8.61 2a13A1 VAL 145 HA 0.05 0.27 0.92 -0.75 4.13 4.61 2a13A1 VAL 145 HB -0.01 -0.05 0.11 -0.04 2.12 2.13 2a13A1 VAL 145 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 2a13A1 VAL 145 HG23 -0.04 -0.00 -0.08 -0.04 0.95 0.79 2a13A1 VAL 146 H 0.13 0.66 0.31 -0.55 8.24 8.78 2a13A1 VAL 146 HA -0.01 0.36 1.11 -0.75 4.13 4.83 2a13A1 VAL 146 HB 0.07 -0.12 0.20 -0.04 2.12 2.22 2a13A1 VAL 146 HG13 0.03 0.02 -0.06 -0.04 0.97 0.92 2a13A1 VAL 146 HG23 -0.12 -0.01 -0.14 -0.04 0.95 0.64 2a13A1 ARG 147 H 0.02 0.52 0.19 -0.55 8.46 8.63 2a13A1 ARG 147 HA 0.12 0.28 0.78 -0.75 4.34 4.76 2a13A1 ARG 147 HB2 0.03 -0.06 0.03 -0.04 1.90 1.86 2a13A1 ARG 147 HB3 0.06 0.03 -0.07 -0.04 1.80 1.77 2a13A1 ARG 147 HG2 0.05 -0.01 -0.39 -0.04 1.67 1.29 2a13A1 ARG 147 HG3 0.03 -0.05 -0.35 -0.04 1.67 1.26 2a13A1 ARG 147 HD2 0.01 -0.02 -0.13 -0.04 3.22 3.04 2a13A1 ARG 147 HD3 0.02 0.04 -0.20 -0.04 3.22 3.04 2a13A1 SER 149 HA 0.13 0.13 0.13 -0.75 4.49 4.12 2a13A1 SER 149 HB2 0.03 0.18 0.11 -0.04 3.95 4.24 2a13A1 SER 149 HB3 0.04 -0.15 0.07 -0.04 3.93 3.85 2a13A1 THR 150 H 0.08 0.64 0.29 -0.55 8.28 8.73 2a13A1 THR 150 HA 0.01 0.23 0.69 -0.75 4.39 4.56 2a13A1 THR 150 HB 0.02 0.03 0.25 -0.04 4.32 4.57 2a13A1 THR 150 HG23 0.04 0.02 -0.19 -0.04 1.22 1.05 2a13A1 THR 151 H 0.01 0.25 0.16 -0.55 8.28 8.16 2a13A1 THR 151 HA 0.01 0.09 0.44 -0.75 4.39 4.18 2a13A1 THR 151 HB 0.01 -0.04 0.14 -0.04 4.32 4.38 2a13A1 THR 151 HG23 0.00 0.00 -0.05 -0.04 1.22 1.13 2a13A1 THR 152 H 0.02 -0.05 -0.24 -0.55 8.28 7.46 2a13A1 THR 152 HA 0.01 0.26 0.85 -0.75 4.39 4.74 2a13A1 THR 152 HB 0.00 0.02 0.06 -0.04 4.32 4.37 2a13A1 THR 152 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.07 2a13A1 ASN 153 H 0.04 -0.06 -0.13 -0.55 8.53 7.83 2a13A1 ASN 153 HA -0.01 0.25 0.93 -0.75 4.76 5.16 2a13A1 ASN 153 HB2 0.15 -0.12 0.14 -0.04 2.88 3.01 2a13A1 ASN 153 HB3 -0.07 0.14 0.04 -0.04 2.79 2.86 2a13A1 ASN 153 HD21 -0.03 -0.03 -0.07 -0.04 7.03 6.87 2a13A1 ASN 153 HD22 -0.09 0.10 0.01 -0.04 7.74 7.71 2a13A1 PRO 154 HA 0.02 0.06 0.50 -0.51 4.44 4.51 2a13A1 PRO 154 HB2 -0.00 0.08 -0.03 -0.04 2.28 2.29 2a13A1 PRO 154 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 2a13A1 PRO 154 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 2a13A1 PRO 154 HG3 -0.00 0.05 -0.01 -0.04 2.03 2.03 2a13A1 PRO 154 HD2 -0.03 0.07 0.17 -0.04 3.68 3.86 2a13A1 PRO 154 HD3 -0.01 0.30 0.16 -0.04 3.65 4.06 2a13A1 LEU 155 H 0.02 0.05 0.15 -0.55 8.37 8.04 2a13A1 LEU 155 HA 0.07 0.15 0.42 -0.75 4.35 4.23 2a13A1 LEU 155 HB2 0.02 -0.00 0.09 -0.04 1.64 1.71 2a13A1 LEU 155 HB3 0.02 -0.04 0.09 -0.04 1.64 1.68 2a13A1 LEU 155 HG 0.03 -0.00 -0.21 -0.04 1.64 1.41 2a13A1 LEU 155 HD13 0.03 0.00 -0.34 -0.04 0.93 0.58 2a13A1 LEU 155 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 2a13A1 GLN 156 H 0.12 0.23 0.32 -0.55 8.47 8.59 2a13A1 GLN 156 HA 0.03 0.06 0.65 -0.75 4.36 4.35 2a13A1 GLN 156 HB2 -0.02 -0.03 0.11 -0.04 2.15 2.17 2a13A1 GLN 156 HB3 -0.02 0.11 -0.26 -0.04 2.02 1.81 2a13A1 GLN 156 HG2 0.06 0.02 0.02 -0.04 2.40 2.46 2a13A1 GLN 156 HG3 -0.03 0.13 -0.15 -0.04 2.39 2.30 2a13A1 GLN 156 HE21 -0.18 -0.12 0.01 -0.04 6.97 6.64 2a13A1 GLN 156 HE22 -0.08 0.50 -0.08 -0.04 7.69 7.98 2a13A1 PRO 157 HA 0.09 0.00 0.45 -0.51 4.44 4.47 2a13A1 PRO 157 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 2a13A1 PRO 157 HB3 0.03 0.03 0.02 -0.04 2.02 2.06 2a13A1 PRO 157 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 2a13A1 PRO 157 HG3 0.02 0.02 0.06 -0.04 2.03 2.08 2a13A1 PRO 157 HD2 0.01 0.12 0.19 -0.04 3.68 3.95 2a13A1 PRO 157 HD3 0.02 0.11 0.20 -0.04 3.65 3.94 2a13A1 HIS 158 H 0.15 0.38 0.47 -0.55 8.41 8.87 2a13A1 HIS 158 HA 0.18 0.45 0.97 -0.75 4.63 5.48 2a13A1 HIS 158 HB2 0.09 0.05 0.06 -0.04 3.26 3.43 2a13A1 HIS 158 HB3 0.03 -0.00 0.15 -0.04 3.20 3.34 2a13A1 HIS 158 HD2 -0.05 -0.02 -0.09 -0.04 6.97 6.76 2a13A1 HIS 158 HE1 0.15 -0.04 -0.12 -0.04 7.75 7.70 2a13A1 LEU 159 H 0.04 0.46 0.46 -0.55 8.37 8.79 2a13A1 LEU 159 HA -0.12 0.36 1.18 -0.75 4.35 5.02 2a13A1 LEU 159 HB2 0.13 -0.11 0.05 -0.04 1.64 1.68 2a13A1 LEU 159 HB3 0.18 0.02 -0.02 -0.04 1.64 1.78 2a13A1 LEU 159 HG -0.47 -0.05 -0.18 -0.04 1.64 0.91 2a13A1 LEU 159 HD13 -0.03 -0.01 -0.13 -0.04 0.93 0.72 2a13A1 LEU 159 HD23 -0.34 0.04 -0.13 -0.04 0.89 0.42 2a13A1 LYS 160 H -0.08 0.57 0.40 -0.55 8.42 8.76 2a13A1 LYS 160 HA -0.23 0.22 0.67 -0.75 4.32 4.23 2a13A1 LYS 160 HB2 -0.17 0.06 0.18 -0.04 1.87 1.90 2a13A1 LYS 160 HB3 -0.09 0.01 0.12 -0.04 1.79 1.80 2a13A1 LYS 160 HG2 -0.12 0.06 0.05 -0.04 1.46 1.40 2a13A1 LYS 160 HG3 -0.17 -0.05 0.02 -0.04 1.46 1.22 2a13A1 LYS 160 HD2 -0.09 0.00 -0.04 -0.04 1.69 1.52 2a13A1 LYS 160 HD3 -0.07 -0.00 -0.05 -0.04 1.68 1.52 2a13A1 LYS 160 HE2 -0.08 0.02 -0.09 -0.04 2.99 2.80 2a13A1 LYS 160 HE3 -0.10 -0.02 -0.04 -0.04 2.99 2.78 2a13A1 ALA 161 H -0.75 0.48 0.35 -0.55 8.40 7.93 2a13A1 ALA 161 HA -0.35 0.19 0.94 -0.75 4.34 4.36 2a13A1 ALA 161 HB3 -0.48 -0.01 -0.22 -0.04 1.41 0.66 2a13A1 ILE 162 H -0.18 0.56 0.37 -0.55 8.25 8.45 2a13A1 ILE 162 HA -0.07 0.31 0.93 -0.75 4.18 4.60 2a13A1 ILE 162 HB -0.06 -0.04 0.14 -0.04 1.89 1.90 2a13A1 ILE 162 HG12 -0.07 0.04 0.01 -0.04 1.49 1.43 2a13A1 ILE 162 HG13 -0.13 -0.09 -0.40 -0.04 1.21 0.55 2a13A1 ILE 162 HG23 0.02 -0.00 -0.15 -0.04 0.93 0.76 2a13A1 ILE 162 HD13 -0.05 -0.01 -0.04 -0.04 0.88 0.74 2a13A1 LEU 163 H 0.08 0.68 0.26 -0.55 8.37 8.84 2a13A1 LEU 163 HA 0.14 0.14 0.81 -0.75 4.35 4.69 2a13A1 LEU 163 HB2 0.25 0.00 -0.05 -0.04 1.64 1.80 2a13A1 LEU 163 HB3 0.37 -0.02 -0.28 -0.04 1.64 1.67 2a13A1 LEU 163 HG 0.11 -0.01 -0.42 -0.04 1.64 1.28 2a13A1 LEU 163 HD13 0.14 -0.01 -0.36 -0.04 0.93 0.66 2a13A1 LEU 163 HD23 0.24 0.01 -0.39 -0.04 0.89 0.71 2a13A1 ASP 164 H 0.20 0.60 0.32 -0.55 8.40 8.97 2a13A1 ASP 164 HA 0.25 0.11 0.86 -0.75 4.63 5.09 2a13A1 ASP 164 HB2 0.11 0.06 0.22 -0.04 2.71 3.06 2a13A1 ASP 164 HB3 0.07 0.10 0.06 -0.04 2.70 2.89 2a13A1 LYS 165 H 0.05 0.19 0.25 -0.55 8.42 8.35 2a13A1 LYS 165 HA -0.80 0.12 0.76 -0.75 4.32 3.64 2a13A1 LYS 165 HB2 -0.78 0.07 0.20 -0.04 1.87 1.31 2a13A1 LYS 165 HB3 -0.34 -0.06 0.15 -0.04 1.79 1.50 2a13A1 LYS 165 HG2 -0.60 0.11 0.01 -0.04 1.46 0.94 2a13A1 LYS 165 HG3 -1.87 0.01 0.01 -0.04 1.46 -0.43 2a13A1 LYS 165 HD2 -0.42 0.00 0.04 -0.04 1.69 1.27 2a13A1 LYS 165 HD3 -0.27 -0.09 0.02 -0.04 1.68 1.30 2a13A1 LYS 165 HE2 -0.28 -0.06 0.06 -0.04 2.99 2.67 2a13A1 LYS 165 HE3 -0.31 0.09 -0.13 -0.04 2.99 2.59 2a13A1 LEU 166 H -0.32 0.73 0.37 -0.55 8.37 8.60 2a13A1 LEU 166 HA -0.07 0.14 0.45 -0.75 4.35 4.12 2a13A1 LEU 166 HB2 -0.09 0.00 0.11 -0.04 1.64 1.62 2a13A1 LEU 166 HB3 -0.04 -0.03 0.06 -0.04 1.64 1.59 2a13A1 LEU 166 HG -0.01 0.07 -0.10 -0.04 1.64 1.56 2a13A1 LEU 166 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 2a13A1 LEU 166 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78