============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 11 1.040 26.027 28.268 13.034 -99.200 -91.000 TRP6 11 1.020 24.683 28.162 11.106 -99.200 -91.000 PHE 27 1.000 20.046 32.151 14.309 -99.200 -91.000 HIS 34 0.900 19.822 46.232 18.075 -99.200 -91.000 PHE 44 1.000 35.355 26.761 3.180 -99.200 -91.000 HIS 46 0.900 26.427 22.203 6.887 -99.200 -91.000 HIS 56 0.900 16.131 39.394 10.655 -99.200 -91.000 PHE 59 1.000 20.556 36.852 11.328 -99.200 -91.000 PHE 73 1.000 47.148 26.644 -4.115 -99.200 -91.000 PHE 85 1.000 27.973 29.022 -3.328 -99.200 -91.000 TRP 89 1.040 29.977 40.550 5.792 -99.200 -91.000 TRP6 89 1.020 30.600 41.719 7.757 -99.200 -91.000 HIS 94 0.900 38.759 30.608 15.586 -99.200 -91.000 TYR 100 0.840 43.515 22.868 16.999 -99.200 -91.000 TYR 101 0.840 43.538 22.974 11.193 -99.200 -91.000 PHE 120 1.000 35.462 37.614 -0.144 -99.200 -91.000 TRP 158 1.040 43.170 50.161 8.635 -99.200 -91.000 TRP6 158 1.020 43.360 48.654 10.448 -99.200 -91.000 TYR 165 0.840 41.582 39.944 23.464 -99.200 -91.000 TRP 169 1.040 43.570 35.654 28.111 -99.200 -91.000 TRP6 169 1.020 42.217 36.034 30.007 -99.200 -91.000 HIS 186 0.900 37.246 44.124 22.764 -99.200 -91.000 TRP 192 1.040 49.652 49.422 17.076 -99.200 -91.000 TRP6 192 1.020 49.083 49.252 14.770 -99.200 -91.000 TYR 209 0.840 35.055 38.597 25.322 -99.200 -91.000 TYR 222 0.840 27.129 46.607 22.529 -99.200 -91.000 PHE 230 1.000 28.759 40.481 22.597 -99.200 -91.000 PHE 241 1.000 23.972 34.728 16.824 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ag1O1 SER 2 HA 0.00 -0.09 0.25 -0.75 4.49 3.90 1ag1O1 SER 2 HB2 -0.00 -0.09 0.05 -0.04 3.95 3.87 1ag1O1 SER 2 HB3 0.00 0.03 -0.09 -0.04 3.93 3.84 1ag1O1 LYS 3 H 0.02 0.13 0.17 -0.55 8.42 8.18 1ag1O1 LYS 3 HA 0.01 0.20 0.88 -0.75 4.32 4.65 1ag1O1 LYS 3 HB2 0.04 -0.10 0.07 -0.04 1.87 1.84 1ag1O1 LYS 3 HB3 0.04 0.14 0.02 -0.04 1.79 1.94 1ag1O1 LYS 3 HG2 -0.04 0.06 -0.00 -0.04 1.46 1.43 1ag1O1 LYS 3 HG3 -0.05 -0.12 -0.16 -0.04 1.46 1.09 1ag1O1 LYS 3 HD2 -0.17 -0.08 0.02 -0.04 1.69 1.42 1ag1O1 LYS 3 HD3 -0.12 0.03 0.01 -0.04 1.68 1.55 1ag1O1 LYS 3 HE2 -0.20 0.12 0.05 -0.04 2.99 2.92 1ag1O1 LYS 3 HE3 -0.19 -0.19 -0.01 -0.04 2.99 2.55 1ag1O1 PRO 4 HA 0.04 -0.02 0.43 -0.51 4.44 4.38 1ag1O1 PRO 4 HB2 0.06 0.11 -0.00 -0.04 2.28 2.40 1ag1O1 PRO 4 HB3 0.05 0.03 0.17 -0.04 2.02 2.23 1ag1O1 PRO 4 HG2 0.06 -0.06 -0.06 -0.04 2.03 1.93 1ag1O1 PRO 4 HG3 0.04 0.18 -0.19 -0.04 2.03 2.03 1ag1O1 PRO 4 HD2 0.03 0.06 0.24 -0.04 3.68 3.96 1ag1O1 PRO 4 HD3 0.02 0.28 0.19 -0.04 3.65 4.10 1ag1O1 GLN 5 H 0.05 0.03 0.16 -0.55 8.47 8.16 1ag1O1 GLN 5 HA 0.05 0.10 0.49 -0.75 4.36 4.25 1ag1O1 GLN 5 HB2 0.04 -0.08 0.11 -0.04 2.15 2.18 1ag1O1 GLN 5 HB3 0.06 -0.05 0.11 -0.04 2.02 2.11 1ag1O1 GLN 5 HG2 0.02 0.25 -0.32 -0.04 2.40 2.32 1ag1O1 GLN 5 HG3 0.01 0.03 -0.17 -0.04 2.39 2.21 1ag1O1 GLN 5 HE21 0.02 -0.02 -0.13 -0.04 6.97 6.81 1ag1O1 GLN 5 HE22 -0.01 -0.05 -0.22 -0.04 7.69 7.37 1ag1O1 PRO 6 HA 0.06 0.30 0.77 -0.51 4.44 5.05 1ag1O1 PRO 6 HB2 -0.10 -0.14 -0.04 -0.04 2.28 1.96 1ag1O1 PRO 6 HB3 0.07 0.07 0.03 -0.04 2.02 2.15 1ag1O1 PRO 6 HG2 0.01 -0.12 0.06 -0.04 2.03 1.93 1ag1O1 PRO 6 HG3 0.03 0.19 0.12 -0.04 2.03 2.32 1ag1O1 PRO 6 HD2 0.03 0.35 0.42 -0.04 3.68 4.44 1ag1O1 PRO 6 HD3 0.09 0.17 0.29 -0.04 3.65 4.16 1ag1O1 ILE 7 H -0.03 0.53 0.37 -0.55 8.25 8.57 1ag1O1 ILE 7 HA -0.10 0.27 1.01 -0.75 4.18 4.60 1ag1O1 ILE 7 HB 0.05 -0.05 -0.03 -0.04 1.89 1.82 1ag1O1 ILE 7 HG12 0.00 -0.03 -0.12 -0.04 1.49 1.30 1ag1O1 ILE 7 HG13 0.03 0.19 -0.45 -0.04 1.21 0.94 1ag1O1 ILE 7 HG23 -0.08 0.01 -0.32 -0.04 0.93 0.49 1ag1O1 ILE 7 HD13 0.21 0.00 -0.16 -0.04 0.88 0.89 1ag1O1 ALA 8 H -0.16 0.65 0.16 -0.55 8.40 8.51 1ag1O1 ALA 8 HA 0.04 0.03 0.80 -0.75 4.34 4.46 1ag1O1 ALA 8 HB3 -0.26 0.01 -0.02 -0.04 1.41 1.10 1ag1O1 ALA 9 H 0.11 0.66 0.21 -0.55 8.40 8.84 1ag1O1 ALA 9 HA -0.01 0.25 1.07 -0.75 4.34 4.89 1ag1O1 ALA 9 HB3 0.01 0.01 -0.03 -0.04 1.41 1.36 1ag1O1 ALA 10 H -0.11 0.89 0.34 -0.55 8.40 8.97 1ag1O1 ALA 10 HA -0.13 0.05 0.75 -0.75 4.34 4.27 1ag1O1 ALA 10 HB3 -0.88 -0.00 0.08 -0.04 1.41 0.57 1ag1O1 ASN 11 H -0.02 0.65 0.26 -0.55 8.53 8.88 1ag1O1 ASN 11 HA -0.10 0.08 0.75 -0.75 4.76 4.74 1ag1O1 ASN 11 HB2 0.01 -0.01 -0.06 -0.04 2.88 2.78 1ag1O1 ASN 11 HB3 0.03 0.13 0.12 -0.04 2.79 3.03 1ag1O1 ASN 11 HD21 -0.37 -0.07 -0.06 -0.04 7.03 6.50 1ag1O1 ASN 11 HD22 0.01 0.03 -0.10 -0.04 7.74 7.64 1ag1O1 TRP 12 H -0.05 0.62 0.15 -0.55 7.97 8.14 1ag1O1 TRP 12 HA -0.05 0.07 0.39 -0.75 4.62 4.27 1ag1O1 TRP 12 HB2 -0.03 0.11 0.14 -0.04 3.23 3.41 1ag1O1 TRP 12 HB3 -0.03 -0.04 0.06 -0.04 3.23 3.18 1ag1O1 TRP 12 HD1 -0.08 -0.03 -0.37 -0.04 7.22 6.70 1ag1O1 TRP 12 HE1 -0.07 0.24 -0.20 -0.04 10.20 10.13 1ag1O1 TRP 12 HE3 -0.01 -0.10 -0.01 -0.04 7.59 7.42 1ag1O1 TRP 12 HZ2 -0.11 0.04 -0.10 -0.04 7.44 7.23 1ag1O1 TRP 12 HZ3 -0.04 -0.01 -0.08 -0.04 7.13 6.96 1ag1O1 TRP 12 HH2 -0.10 0.05 -0.08 -0.04 7.19 7.02 1ag1O1 LYS 13 H 0.05 0.01 -0.36 -0.55 8.42 7.57 1ag1O1 LYS 13 HA -0.04 0.01 0.20 -0.75 4.32 3.74 1ag1O1 LYS 13 HB2 0.03 0.11 -0.03 -0.04 1.87 1.95 1ag1O1 LYS 13 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.77 1ag1O1 LYS 13 HG2 -0.03 0.01 -0.16 -0.04 1.46 1.23 1ag1O1 LYS 13 HG3 0.04 0.09 -0.28 -0.04 1.46 1.27 1ag1O1 LYS 13 HD2 0.02 0.00 -0.05 -0.04 1.69 1.62 1ag1O1 LYS 13 HD3 -0.09 -0.04 -0.04 -0.04 1.68 1.47 1ag1O1 LYS 13 HE2 0.03 0.03 -0.05 -0.04 2.99 2.95 1ag1O1 LYS 13 HE3 0.04 -0.04 -0.03 -0.04 2.99 2.92 1ag1O1 CYS 14 H 0.02 0.10 0.07 -0.55 8.50 8.15 1ag1O1 CYS 14 HA 0.03 0.10 0.63 -0.75 4.58 4.58 1ag1O1 CYS 14 HB2 0.02 -0.03 0.10 -0.04 2.97 3.02 1ag1O1 CYS 14 HB3 0.03 0.01 0.23 -0.04 2.97 3.19 1ag1O1 ASN 15 H 0.07 0.52 -0.13 -0.55 8.53 8.45 1ag1O1 ASN 15 HA 0.01 0.17 0.90 -0.75 4.76 5.08 1ag1O1 ASN 15 HB2 -0.06 0.14 -0.13 -0.04 2.88 2.80 1ag1O1 ASN 15 HB3 -0.09 -0.13 0.00 -0.04 2.79 2.53 1ag1O1 ASN 15 HD21 0.02 -0.11 -0.17 -0.04 7.03 6.73 1ag1O1 ASN 15 HD22 0.03 0.50 -0.09 -0.04 7.74 8.14 1ag1O1 GLY 16 H -0.07 0.11 0.10 -0.55 8.43 8.02 1ag1O1 GLY 16 HA2 -0.28 -0.04 0.40 -0.51 4.01 3.57 1ag1O1 GLY 16 HA3 -0.28 0.25 0.93 -0.51 4.01 4.40 1ag1O1 SER 17 H -0.29 0.19 0.24 -0.55 8.46 8.05 1ag1O1 SER 17 HA -0.04 0.28 0.89 -0.75 4.49 4.87 1ag1O1 SER 17 HB2 -0.06 0.09 0.15 -0.04 3.95 4.09 1ag1O1 SER 17 HB3 -0.08 0.10 -0.09 -0.04 3.93 3.82 1ag1O1 GLN 18 H -0.04 0.24 0.13 -0.55 8.47 8.26 1ag1O1 GLN 18 HA -0.15 0.10 0.40 -0.75 4.36 3.95 1ag1O1 GLN 18 HB2 -0.03 -0.04 0.12 -0.04 2.15 2.17 1ag1O1 GLN 18 HB3 -0.02 0.10 0.03 -0.04 2.02 2.08 1ag1O1 GLN 18 HG2 0.08 0.04 0.05 -0.04 2.40 2.53 1ag1O1 GLN 18 HG3 0.07 -0.06 0.11 -0.04 2.39 2.47 1ag1O1 GLN 18 HE21 0.02 0.05 0.02 -0.04 6.97 7.03 1ag1O1 GLN 18 HE22 0.02 -0.07 0.06 -0.04 7.69 7.66 1ag1O1 GLN 19 H -0.08 0.03 -0.24 -0.55 8.47 7.63 1ag1O1 GLN 19 HA -0.08 0.17 0.43 -0.75 4.36 4.12 1ag1O1 GLN 19 HB2 -0.06 -0.03 0.10 -0.04 2.15 2.12 1ag1O1 GLN 19 HB3 -0.08 -0.00 0.05 -0.04 2.02 1.94 1ag1O1 GLN 19 HG2 -0.05 0.03 0.00 -0.04 2.40 2.35 1ag1O1 GLN 19 HG3 -0.04 0.03 -0.00 -0.04 2.39 2.33 1ag1O1 GLN 19 HE21 -0.06 0.03 -0.10 -0.04 6.97 6.80 1ag1O1 GLN 19 HE22 -0.07 -0.03 -0.12 -0.04 7.69 7.43 1ag1O1 SER 20 H -0.15 0.02 -0.02 -0.55 8.46 7.77 1ag1O1 SER 20 HA -0.15 0.11 0.40 -0.75 4.49 4.10 1ag1O1 SER 20 HB2 -0.21 0.09 0.06 -0.04 3.95 3.85 1ag1O1 SER 20 HB3 -0.15 0.01 0.14 -0.04 3.93 3.89 1ag1O1 LEU 21 H -0.31 0.52 -0.08 -0.55 8.37 7.95 1ag1O1 LEU 21 HA -0.55 0.06 0.47 -0.75 4.35 3.58 1ag1O1 LEU 21 HB2 -0.39 0.06 0.03 -0.04 1.64 1.30 1ag1O1 LEU 21 HB3 -0.50 0.04 -0.01 -0.04 1.64 1.14 1ag1O1 LEU 21 HG -0.54 -0.25 0.13 -0.04 1.64 0.94 1ag1O1 LEU 21 HD13 -0.68 0.04 -0.04 -0.04 0.93 0.20 1ag1O1 LEU 21 HD23 -1.44 0.02 -0.04 -0.04 0.89 -0.60 1ag1O1 SER 22 H -0.17 0.49 -0.15 -0.55 8.46 8.09 1ag1O1 SER 22 HA -0.08 0.04 0.37 -0.75 4.49 4.07 1ag1O1 SER 22 HB2 -0.09 0.13 0.17 -0.04 3.95 4.11 1ag1O1 SER 22 HB3 -0.06 -0.03 -0.04 -0.04 3.93 3.75 1ag1O1 GLU 23 H -0.16 0.34 -0.43 -0.55 8.60 7.81 1ag1O1 GLU 23 HA -0.10 0.10 0.63 -0.75 4.29 4.16 1ag1O1 GLU 23 HB2 -0.14 0.13 0.17 -0.04 2.09 2.21 1ag1O1 GLU 23 HB3 -0.10 -0.05 0.03 -0.04 1.99 1.83 1ag1O1 GLU 23 HG2 -0.07 -0.01 0.03 -0.04 2.34 2.25 1ag1O1 GLU 23 HG3 -0.09 0.04 -0.00 -0.04 2.34 2.25 1ag1O1 LEU 24 H -0.27 0.42 -0.02 -0.55 8.37 7.95 1ag1O1 LEU 24 HA -0.35 0.01 0.38 -0.75 4.35 3.63 1ag1O1 LEU 24 HB2 -0.41 0.15 0.23 -0.04 1.64 1.57 1ag1O1 LEU 24 HB3 -0.61 0.03 -0.17 -0.04 1.64 0.85 1ag1O1 LEU 24 HG -0.31 0.01 -0.03 -0.04 1.64 1.27 1ag1O1 LEU 24 HD13 -0.32 -0.03 -0.04 -0.04 0.93 0.50 1ag1O1 LEU 24 HD23 -0.26 -0.02 -0.19 -0.04 0.89 0.38 1ag1O1 ILE 25 H -0.24 0.52 -0.16 -0.55 8.25 7.82 1ag1O1 ILE 25 HA -0.19 0.02 0.31 -0.75 4.18 3.57 1ag1O1 ILE 25 HB -0.08 0.15 0.05 -0.04 1.89 1.97 1ag1O1 ILE 25 HG12 -0.04 0.34 -0.04 -0.04 1.49 1.72 1ag1O1 ILE 25 HG13 0.03 -0.02 -0.10 -0.04 1.21 1.08 1ag1O1 ILE 25 HG23 -0.02 -0.01 -0.26 -0.04 0.93 0.60 1ag1O1 ILE 25 HD13 0.21 -0.02 -0.06 -0.04 0.88 0.97 1ag1O1 ASP 26 H -0.12 0.27 -0.40 -0.55 8.40 7.60 1ag1O1 ASP 26 HA -0.03 0.05 0.33 -0.75 4.63 4.23 1ag1O1 ASP 26 HB2 -0.06 0.04 0.19 -0.04 2.71 2.84 1ag1O1 ASP 26 HB3 -0.03 -0.03 0.04 -0.04 2.70 2.64 1ag1O1 LEU 27 H -0.10 0.49 -0.12 -0.55 8.37 8.10 1ag1O1 LEU 27 HA 0.04 -0.02 0.35 -0.75 4.35 3.97 1ag1O1 LEU 27 HB2 -0.06 0.07 0.18 -0.04 1.64 1.79 1ag1O1 LEU 27 HB3 -0.10 0.15 0.18 -0.04 1.64 1.82 1ag1O1 LEU 27 HG 0.04 -0.05 0.04 -0.04 1.64 1.63 1ag1O1 LEU 27 HD13 0.22 -0.02 -0.00 -0.04 0.93 1.09 1ag1O1 LEU 27 HD23 0.12 0.00 -0.05 -0.04 0.89 0.93 1ag1O1 PHE 28 H -0.12 0.78 -0.12 -0.55 8.34 8.33 1ag1O1 PHE 28 HA 0.02 -0.07 0.27 -0.75 4.62 4.08 1ag1O1 PHE 28 HB2 -0.28 0.10 0.12 -0.04 3.15 3.05 1ag1O1 PHE 28 HB3 -0.69 -0.05 -0.02 -0.04 3.06 2.26 1ag1O1 PHE 28 HD2 -0.06 -0.04 -0.10 -0.04 7.28 7.03 1ag1O1 PHE 28 HE2 0.15 -0.08 -0.09 -0.04 7.38 7.32 1ag1O1 PHE 28 HZ 0.08 0.13 -0.03 -0.04 7.32 7.46 1ag1O1 ASN 29 H 0.07 0.62 -0.17 -0.55 8.53 8.50 1ag1O1 ASN 29 HA 0.21 -0.05 0.58 -0.75 4.76 4.74 1ag1O1 ASN 29 HB2 0.03 0.18 0.16 -0.04 2.88 3.21 1ag1O1 ASN 29 HB3 0.05 -0.04 0.04 -0.04 2.79 2.80 1ag1O1 ASN 29 HD21 -0.00 0.38 0.11 -0.04 7.03 7.47 1ag1O1 ASN 29 HD22 0.00 -0.04 -0.01 -0.04 7.74 7.65 1ag1O1 SER 30 H 0.11 0.52 -0.09 -0.55 8.46 8.44 1ag1O1 SER 30 HA 0.07 0.02 0.52 -0.75 4.49 4.35 1ag1O1 SER 30 HB2 0.09 0.34 0.10 -0.04 3.95 4.44 1ag1O1 SER 30 HB3 0.07 -0.14 0.05 -0.04 3.93 3.87 1ag1O1 THR 31 H 0.23 0.30 -0.62 -0.55 8.28 7.64 1ag1O1 THR 31 HA 0.13 0.05 0.96 -0.75 4.39 4.77 1ag1O1 THR 31 HB 0.12 0.13 0.06 -0.04 4.32 4.59 1ag1O1 THR 31 HG23 0.07 -0.03 -0.14 -0.04 1.22 1.07 1ag1O1 SER 32 H 0.10 0.12 0.16 -0.55 8.46 8.30 1ag1O1 SER 32 HA 0.14 0.15 0.65 -0.75 4.49 4.67 1ag1O1 SER 32 HB2 0.06 0.04 0.11 -0.04 3.95 4.12 1ag1O1 SER 32 HB3 0.06 -0.06 0.15 -0.04 3.93 4.04 1ag1O1 ILE 33 H 0.17 0.34 0.16 -0.55 8.25 8.37 1ag1O1 ILE 33 HA 0.05 0.09 0.88 -0.75 4.18 4.44 1ag1O1 ILE 33 HB 0.05 0.05 0.11 -0.04 1.89 2.06 1ag1O1 ILE 33 HG12 -0.11 -0.03 -0.13 -0.04 1.49 1.18 1ag1O1 ILE 33 HG13 0.01 -0.02 -0.55 -0.04 1.21 0.61 1ag1O1 ILE 33 HG23 -0.26 0.02 -0.10 -0.04 0.93 0.55 1ag1O1 ILE 33 HD13 -0.25 0.04 -0.11 -0.04 0.88 0.52 1ag1O1 ASN 34 H 0.12 0.12 0.09 -0.55 8.53 8.31 1ag1O1 ASN 34 HA 0.03 0.33 1.14 -0.75 4.76 5.51 1ag1O1 ASN 34 HB2 0.07 -0.02 0.03 -0.04 2.88 2.92 1ag1O1 ASN 34 HB3 0.05 0.01 0.14 -0.04 2.79 2.95 1ag1O1 ASN 34 HD21 0.04 -0.01 -0.09 -0.04 7.03 6.92 1ag1O1 ASN 34 HD22 0.04 -0.01 -0.05 -0.04 7.74 7.68 1ag1O1 HIS 35 H -0.06 0.03 -0.08 -0.55 8.41 7.75 1ag1O1 HIS 35 HA -0.01 0.29 1.11 -0.75 4.63 5.27 1ag1O1 HIS 35 HB2 -0.02 0.04 0.09 -0.04 3.26 3.33 1ag1O1 HIS 35 HB3 -0.02 -0.04 -0.11 -0.04 3.20 2.99 1ag1O1 HIS 35 HD2 -0.06 0.21 -0.29 -0.04 6.97 6.78 1ag1O1 HIS 35 HE1 -0.12 0.04 -0.20 -0.04 7.75 7.42 1ag1O1 ASP 36 H 0.08 0.15 0.10 -0.55 8.40 8.19 1ag1O1 ASP 36 HA -0.08 0.12 0.64 -0.75 4.63 4.56 1ag1O1 ASP 36 HB2 0.01 -0.03 0.09 -0.04 2.71 2.74 1ag1O1 ASP 36 HB3 0.03 0.01 0.22 -0.04 2.70 2.92 1ag1O1 VAL 37 H -0.23 0.36 0.22 -0.55 8.24 8.04 1ag1O1 VAL 37 HA -0.11 0.30 0.78 -0.75 4.13 4.35 1ag1O1 VAL 37 HB -0.18 0.09 -0.16 -0.04 2.12 1.83 1ag1O1 VAL 37 HG13 -0.61 -0.01 -0.20 -0.04 0.97 0.10 1ag1O1 VAL 37 HG23 -0.22 -0.03 -0.38 -0.04 0.95 0.28 1ag1O1 GLN 38 H -0.12 0.80 0.24 -0.55 8.47 8.84 1ag1O1 GLN 38 HA -0.20 0.25 1.07 -0.75 4.36 4.73 1ag1O1 GLN 38 HB2 -0.03 0.00 -0.02 -0.04 2.15 2.06 1ag1O1 GLN 38 HB3 -0.10 -0.01 0.11 -0.04 2.02 1.97 1ag1O1 GLN 38 HG2 -0.34 -0.05 -0.17 -0.04 2.40 1.80 1ag1O1 GLN 38 HG3 -0.51 -0.04 -0.51 -0.04 2.39 1.29 1ag1O1 GLN 38 HE21 -0.12 0.02 -0.25 -0.04 6.97 6.58 1ag1O1 GLN 38 HE22 -0.33 0.17 -0.15 -0.04 7.69 7.33 1ag1O1 CYS 39 H -0.45 0.70 0.27 -0.55 8.50 8.48 1ag1O1 CYS 39 HA -0.40 0.20 0.94 -0.75 4.58 4.58 1ag1O1 CYS 39 HB2 -1.73 0.07 0.02 -0.04 2.97 1.29 1ag1O1 CYS 39 HB3 -1.17 -0.07 0.01 -0.04 2.97 1.71 1ag1O1 VAL 40 H -0.24 0.57 0.38 -0.55 8.24 8.40 1ag1O1 VAL 40 HA -0.35 0.32 0.99 -0.75 4.13 4.34 1ag1O1 VAL 40 HB -0.25 -0.17 0.03 -0.04 2.12 1.69 1ag1O1 VAL 40 HG13 -0.28 -0.02 -0.34 -0.04 0.97 0.29 1ag1O1 VAL 40 HG23 -0.90 0.05 -0.37 -0.04 0.95 -0.31 1ag1O1 VAL 41 H -0.17 0.67 0.32 -0.55 8.24 8.51 1ag1O1 VAL 41 HA -0.44 0.13 1.03 -0.75 4.13 4.09 1ag1O1 VAL 41 HB -0.18 0.07 0.14 -0.04 2.12 2.10 1ag1O1 VAL 41 HG13 -1.18 -0.03 -0.18 -0.04 0.97 -0.46 1ag1O1 VAL 41 HG23 0.01 0.00 -0.14 -0.04 0.95 0.78 1ag1O1 ALA 42 H -0.41 0.82 0.21 -0.55 8.40 8.47 1ag1O1 ALA 42 HA -0.14 0.33 0.65 -0.75 4.34 4.43 1ag1O1 ALA 42 HB3 -0.10 -0.02 -0.10 -0.04 1.41 1.14 1ag1O1 SER 43 H -0.10 0.38 0.16 -0.55 8.46 8.36 1ag1O1 SER 43 HA 0.26 0.13 0.92 -0.75 4.49 5.06 1ag1O1 SER 43 HB2 0.55 -0.10 0.04 -0.04 3.95 4.41 1ag1O1 SER 43 HB3 0.03 0.04 -0.08 -0.04 3.93 3.88 1ag1O1 THR 44 H 0.30 0.16 0.13 -0.55 8.28 8.32 1ag1O1 THR 44 HA -0.14 0.10 0.48 -0.75 4.39 4.08 1ag1O1 THR 44 HB -0.04 -0.01 0.14 -0.04 4.32 4.37 1ag1O1 THR 44 HG23 0.15 0.08 0.12 -0.04 1.22 1.53 1ag1O1 PHE 45 H -0.19 0.15 0.18 -0.55 8.34 7.93 1ag1O1 PHE 45 HA -0.01 0.15 0.42 -0.75 4.62 4.42 1ag1O1 PHE 45 HB2 -0.07 -0.06 0.13 -0.04 3.15 3.11 1ag1O1 PHE 45 HB3 -0.08 0.07 -0.03 -0.04 3.06 2.98 1ag1O1 PHE 45 HD2 -0.04 0.02 0.05 -0.04 7.28 7.27 1ag1O1 PHE 45 HE2 -0.04 0.06 0.01 -0.04 7.38 7.37 1ag1O1 PHE 45 HZ -0.05 0.18 -0.11 -0.04 7.32 7.30 1ag1O1 VAL 46 H 0.02 0.05 -0.14 -0.55 8.24 7.62 1ag1O1 VAL 46 HA -0.04 0.12 0.36 -0.75 4.13 3.82 1ag1O1 VAL 46 HB -0.37 -0.04 -0.01 -0.04 2.12 1.66 1ag1O1 VAL 46 HG13 -0.17 0.01 -0.08 -0.04 0.97 0.70 1ag1O1 VAL 46 HG23 -0.06 0.01 0.02 -0.04 0.95 0.89 1ag1O1 HIS 47 H -0.03 0.18 -0.52 -0.55 8.41 7.49 1ag1O1 HIS 47 HA 0.09 0.20 0.96 -0.75 4.63 5.13 1ag1O1 HIS 47 HB2 0.18 0.05 -0.01 -0.04 3.26 3.45 1ag1O1 HIS 47 HB3 0.13 -0.02 0.07 -0.04 3.20 3.34 1ag1O1 HIS 47 HD2 0.03 0.03 -0.16 -0.04 6.97 6.82 1ag1O1 HIS 47 HE1 -0.02 0.16 -0.24 -0.04 7.75 7.60 1ag1O1 LEU 48 H 0.15 0.39 -0.35 -0.55 8.37 8.02 1ag1O1 LEU 48 HA 0.21 0.05 0.38 -0.75 4.35 4.24 1ag1O1 LEU 48 HB2 0.18 0.07 0.11 -0.04 1.64 1.97 1ag1O1 LEU 48 HB3 0.38 0.06 0.00 -0.04 1.64 2.05 1ag1O1 LEU 48 HG 0.15 0.09 0.01 -0.04 1.64 1.85 1ag1O1 LEU 48 HD13 0.24 -0.01 0.01 -0.04 0.93 1.13 1ag1O1 LEU 48 HD23 0.14 0.01 -0.05 -0.04 0.89 0.95 1ag1O1 ALA 49 H 0.26 0.16 -0.19 -0.55 8.40 8.08 1ag1O1 ALA 49 HA 0.27 0.16 0.41 -0.75 4.34 4.42 1ag1O1 ALA 49 HB3 0.26 0.01 0.07 -0.04 1.41 1.71 1ag1O1 MET 50 H 0.16 0.10 -0.11 -0.55 8.47 8.07 1ag1O1 MET 50 HA 0.08 0.05 0.35 -0.75 4.52 4.24 1ag1O1 MET 50 HB2 0.10 -0.04 0.09 -0.04 2.15 2.26 1ag1O1 MET 50 HB3 0.15 0.07 0.07 -0.04 2.03 2.29 1ag1O1 MET 50 HG2 0.06 0.07 -0.44 -0.04 2.63 2.28 1ag1O1 MET 50 HG3 0.04 0.01 0.01 -0.04 2.56 2.57 1ag1O1 MET 50 HE3 -0.11 -0.01 -0.13 -0.04 2.10 1.81 1ag1O1 THR 51 H 0.17 0.41 -0.41 -0.55 8.28 7.90 1ag1O1 THR 51 HA 0.11 -0.02 0.53 -0.75 4.39 4.25 1ag1O1 THR 51 HB 0.15 0.05 0.10 -0.04 4.32 4.58 1ag1O1 THR 51 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.17 1ag1O1 LYS 52 H 0.11 0.66 0.01 -0.55 8.42 8.64 1ag1O1 LYS 52 HA 0.04 0.01 0.34 -0.75 4.32 3.96 1ag1O1 LYS 52 HB2 0.02 0.05 0.25 -0.04 1.87 2.14 1ag1O1 LYS 52 HB3 -0.04 -0.01 -0.01 -0.04 1.79 1.69 1ag1O1 LYS 52 HG2 0.01 -0.01 0.05 -0.04 1.46 1.48 1ag1O1 LYS 52 HG3 0.10 0.05 0.08 -0.04 1.46 1.65 1ag1O1 LYS 52 HD2 -0.15 0.10 -0.03 -0.04 1.69 1.57 1ag1O1 LYS 52 HD3 -0.29 -0.16 -0.07 -0.04 1.68 1.12 1ag1O1 LYS 52 HE2 -0.19 -0.05 0.01 -0.04 2.99 2.72 1ag1O1 LYS 52 HE3 -0.20 0.02 0.04 -0.04 2.99 2.80 1ag1O1 GLU 53 H 0.04 0.52 -0.06 -0.55 8.60 8.55 1ag1O1 GLU 53 HA 0.01 0.04 0.40 -0.75 4.29 3.98 1ag1O1 GLU 53 HB2 0.03 0.06 0.12 -0.04 2.09 2.27 1ag1O1 GLU 53 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 1ag1O1 GLU 53 HG2 0.01 -0.06 0.01 -0.04 2.34 2.26 1ag1O1 GLU 53 HG3 0.01 -0.06 -0.01 -0.04 2.34 2.24 1ag1O1 ARG 54 H 0.04 0.43 -0.14 -0.55 8.46 8.23 1ag1O1 ARG 54 HA 0.01 0.09 0.63 -0.75 4.34 4.32 1ag1O1 ARG 54 HB2 0.02 0.14 0.16 -0.04 1.90 2.18 1ag1O1 ARG 54 HB3 0.02 -0.06 -0.01 -0.04 1.80 1.71 1ag1O1 ARG 54 HG2 -0.00 0.01 0.03 -0.04 1.67 1.67 1ag1O1 ARG 54 HG3 0.00 -0.06 -0.00 -0.04 1.67 1.57 1ag1O1 ARG 54 HD2 -0.01 -0.09 0.03 -0.04 3.22 3.11 1ag1O1 ARG 54 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.14 1ag1O1 LEU 55 H 0.03 0.61 0.05 -0.55 8.37 8.51 1ag1O1 LEU 55 HA -0.01 -0.09 0.41 -0.75 4.35 3.91 1ag1O1 LEU 55 HB2 0.03 0.16 0.11 -0.04 1.64 1.89 1ag1O1 LEU 55 HB3 0.03 0.06 -0.18 -0.04 1.64 1.51 1ag1O1 LEU 55 HG -0.02 -0.08 -0.00 -0.04 1.64 1.50 1ag1O1 LEU 55 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.75 1ag1O1 LEU 55 HD23 -0.35 -0.01 -0.04 -0.04 0.89 0.45 1ag1O1 SER 56 H 0.02 -0.01 0.26 -0.55 8.46 8.18 1ag1O1 SER 56 HA 0.04 0.37 1.11 -0.75 4.49 5.25 1ag1O1 SER 56 HB2 0.01 -0.06 0.10 -0.04 3.95 3.97 1ag1O1 SER 56 HB3 0.01 0.09 -0.06 -0.04 3.93 3.92 1ag1O1 HIS 57 H 0.13 -0.08 0.10 -0.55 8.41 8.01 1ag1O1 HIS 57 HA 0.08 0.13 0.50 -0.75 4.63 4.58 1ag1O1 HIS 57 HB2 -0.00 -0.03 0.14 -0.04 3.26 3.33 1ag1O1 HIS 57 HB3 0.45 -0.09 0.04 -0.04 3.20 3.56 1ag1O1 HIS 57 HD2 0.11 0.02 0.24 -0.04 6.97 7.30 1ag1O1 HIS 57 HE1 0.04 -0.02 0.10 -0.04 7.75 7.83 1ag1O1 PRO 58 HA 0.07 0.18 0.53 -0.51 4.44 4.71 1ag1O1 PRO 58 HB2 0.02 0.01 0.03 -0.04 2.28 2.30 1ag1O1 PRO 58 HB3 0.01 0.01 0.17 -0.04 2.02 2.17 1ag1O1 PRO 58 HG2 -0.11 0.00 0.15 -0.04 2.03 2.03 1ag1O1 PRO 58 HG3 -0.06 0.03 0.15 -0.04 2.03 2.10 1ag1O1 PRO 58 HD2 -0.59 0.07 0.31 -0.04 3.68 3.43 1ag1O1 PRO 58 HD3 -0.14 0.25 0.28 -0.04 3.65 4.01 1ag1O1 LYS 59 H 0.64 0.03 -0.26 -0.55 8.42 8.28 1ag1O1 LYS 59 HA 0.00 0.19 0.68 -0.75 4.32 4.44 1ag1O1 LYS 59 HB2 -0.06 -0.04 0.03 -0.04 1.87 1.75 1ag1O1 LYS 59 HB3 -0.19 0.08 0.21 -0.04 1.79 1.86 1ag1O1 LYS 59 HG2 0.07 -0.02 -0.08 -0.04 1.46 1.40 1ag1O1 LYS 59 HG3 0.31 -0.02 0.07 -0.04 1.46 1.79 1ag1O1 LYS 59 HD2 -0.04 -0.05 0.04 -0.04 1.69 1.59 1ag1O1 LYS 59 HD3 -0.13 0.11 0.14 -0.04 1.68 1.76 1ag1O1 LYS 59 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 1ag1O1 LYS 59 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.90 1ag1O1 PHE 60 H 0.31 0.40 -0.34 -0.55 8.34 8.17 1ag1O1 PHE 60 HA -0.14 0.39 1.00 -0.75 4.62 5.13 1ag1O1 PHE 60 HB2 0.04 0.09 -0.01 -0.04 3.15 3.23 1ag1O1 PHE 60 HB3 -0.04 -0.03 -0.13 -0.04 3.06 2.82 1ag1O1 PHE 60 HD2 -0.13 -0.05 -0.19 -0.04 7.28 6.87 1ag1O1 PHE 60 HE2 -0.44 0.01 -0.11 -0.04 7.38 6.80 1ag1O1 PHE 60 HZ -0.43 -0.06 -0.09 -0.04 7.32 6.70 1ag1O1 VAL 61 H -0.13 0.45 0.42 -0.55 8.24 8.42 1ag1O1 VAL 61 HA -0.00 0.25 0.91 -0.75 4.13 4.54 1ag1O1 VAL 61 HB -0.08 -0.02 0.11 -0.04 2.12 2.09 1ag1O1 VAL 61 HG13 0.01 0.02 -0.12 -0.04 0.97 0.83 1ag1O1 VAL 61 HG23 -0.90 -0.01 -0.17 -0.04 0.95 -0.16 1ag1O1 ILE 62 H 0.02 0.21 0.21 -0.55 8.25 8.13 1ag1O1 ILE 62 HA -0.07 0.20 1.15 -0.75 4.18 4.70 1ag1O1 ILE 62 HB 0.02 -0.01 0.16 -0.04 1.89 2.02 1ag1O1 ILE 62 HG12 0.07 0.02 0.16 -0.04 1.49 1.70 1ag1O1 ILE 62 HG13 0.11 -0.05 -0.41 -0.04 1.21 0.82 1ag1O1 ILE 62 HG23 0.02 0.01 -0.12 -0.04 0.93 0.80 1ag1O1 ILE 62 HD13 0.12 0.01 -0.04 -0.04 0.88 0.92 1ag1O1 ALA 63 H -0.03 0.54 0.35 -0.55 8.40 8.71 1ag1O1 ALA 63 HA 0.22 0.28 0.81 -0.75 4.34 4.90 1ag1O1 ALA 63 HB3 0.10 -0.02 -0.34 -0.04 1.41 1.10 1ag1O1 ALA 64 H 0.15 0.41 0.28 -0.55 8.40 8.69 1ag1O1 ALA 64 HA -0.04 0.22 0.87 -0.75 4.34 4.63 1ag1O1 ALA 64 HB3 0.13 0.01 0.08 -0.04 1.41 1.59 1ag1O1 GLN 65 H -0.34 0.19 0.14 -0.55 8.47 7.92 1ag1O1 GLN 65 HA -0.08 0.13 0.66 -0.75 4.36 4.32 1ag1O1 GLN 65 HB2 -0.29 -0.01 0.01 -0.04 2.15 1.83 1ag1O1 GLN 65 HB3 -0.15 -0.06 0.07 -0.04 2.02 1.84 1ag1O1 GLN 65 HG2 -0.10 -0.03 -0.12 -0.04 2.40 2.11 1ag1O1 GLN 65 HG3 -0.13 0.06 -0.30 -0.04 2.39 1.98 1ag1O1 GLN 65 HE21 0.08 0.30 -0.19 -0.04 6.97 7.12 1ag1O1 GLN 65 HE22 -0.01 0.36 -0.59 -0.04 7.69 7.41 1ag1O1 ASN 66 H -0.08 0.21 -0.08 -0.55 8.53 8.03 1ag1O1 ASN 66 HA 0.01 0.18 0.43 -0.75 4.76 4.62 1ag1O1 ASN 66 HB2 -0.02 0.19 -0.10 -0.04 2.88 2.92 1ag1O1 ASN 66 HB3 0.07 -0.07 -0.19 -0.04 2.79 2.57 1ag1O1 ASN 66 HD21 0.00 0.02 -0.06 -0.04 7.03 6.95 1ag1O1 ASN 66 HD22 0.07 -0.03 -0.11 -0.04 7.74 7.62 1ag1O1 ALA 67 H 0.01 0.25 0.20 -0.55 8.40 8.32 1ag1O1 ALA 67 HA 0.05 0.19 0.43 -0.75 4.34 4.25 1ag1O1 ALA 67 HB3 -0.04 0.05 0.02 -0.04 1.41 1.40 1ag1O1 ILE 68 H -0.10 0.43 0.28 -0.55 8.25 8.31 1ag1O1 ILE 68 HA -0.13 0.21 0.91 -0.75 4.18 4.41 1ag1O1 ILE 68 HB -0.31 -0.03 0.11 -0.04 1.89 1.62 1ag1O1 ILE 68 HG12 -0.14 -0.05 -0.40 -0.04 1.49 0.86 1ag1O1 ILE 68 HG13 -0.20 0.02 -0.31 -0.04 1.21 0.67 1ag1O1 ILE 68 HG23 -0.16 0.01 -0.08 -0.04 0.93 0.65 1ag1O1 ILE 68 HD13 -0.37 0.01 -0.14 -0.04 0.88 0.34 1ag1O1 ALA 69 H -0.16 0.15 0.11 -0.55 8.40 7.96 1ag1O1 ALA 69 HA -0.11 0.11 0.52 -0.75 4.34 4.11 1ag1O1 ALA 69 HB3 -0.08 0.03 0.05 -0.04 1.41 1.37 1ag1O1 LYS 70 H -0.16 0.16 -0.04 -0.55 8.42 7.83 1ag1O1 LYS 70 HA -0.00 0.25 1.15 -0.75 4.32 4.96 1ag1O1 LYS 70 HB2 0.10 0.04 -0.08 -0.04 1.87 1.89 1ag1O1 LYS 70 HB3 0.06 0.02 0.08 -0.04 1.79 1.91 1ag1O1 LYS 70 HG2 -0.03 -0.18 -0.37 -0.04 1.46 0.84 1ag1O1 LYS 70 HG3 0.02 0.02 -0.08 -0.04 1.46 1.38 1ag1O1 LYS 70 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 1ag1O1 LYS 70 HD3 0.00 0.17 -0.05 -0.04 1.68 1.76 1ag1O1 LYS 70 HE2 -0.00 -0.04 -0.06 -0.04 2.99 2.85 1ag1O1 LYS 70 HE3 0.00 0.02 -0.03 -0.04 2.99 2.95 1ag1O1 SER 71 H 0.05 0.13 0.13 -0.55 8.46 8.23 1ag1O1 SER 71 HA 0.10 0.03 0.35 -0.75 4.49 4.22 1ag1O1 SER 71 HB2 0.04 0.05 0.04 -0.04 3.95 4.05 1ag1O1 SER 71 HB3 0.04 0.00 0.13 -0.04 3.93 4.06 1ag1O1 GLY 72 H 0.08 0.21 0.18 -0.55 8.43 8.35 1ag1O1 GLY 72 HA2 -0.07 0.04 0.23 -0.51 4.01 3.70 1ag1O1 GLY 72 HA3 -0.09 0.23 0.80 -0.51 4.01 4.44 1ag1O1 ALA 73 H -0.57 0.21 0.07 -0.55 8.40 7.55 1ag1O1 ALA 73 HA -0.25 0.05 0.46 -0.75 4.34 3.85 1ag1O1 ALA 73 HB3 -0.31 0.02 0.16 -0.04 1.41 1.24 1ag1O1 PHE 74 H -0.09 0.47 0.04 -0.55 8.34 8.21 1ag1O1 PHE 74 HA -0.03 0.15 0.66 -0.75 4.62 4.65 1ag1O1 PHE 74 HB2 -0.04 0.01 -0.01 -0.04 3.15 3.06 1ag1O1 PHE 74 HB3 -0.04 -0.01 0.02 -0.04 3.06 2.99 1ag1O1 PHE 74 HD2 -0.03 0.01 -0.21 -0.04 7.28 7.01 1ag1O1 PHE 74 HE2 -0.02 0.11 -0.22 -0.04 7.38 7.21 1ag1O1 PHE 74 HZ -0.02 0.00 -0.09 -0.04 7.32 7.17 1ag1O1 THR 75 H 0.01 0.14 -0.02 -0.55 8.28 7.85 1ag1O1 THR 75 HA -0.01 0.04 0.45 -0.75 4.39 4.11 1ag1O1 THR 75 HB -0.00 0.02 0.09 -0.04 4.32 4.39 1ag1O1 THR 75 HG23 -0.01 0.01 -0.04 -0.04 1.22 1.14 1ag1O1 GLY 76 H -0.02 0.14 0.17 -0.55 8.43 8.17 1ag1O1 GLY 76 HA2 -0.03 -0.02 0.40 -0.51 4.01 3.84 1ag1O1 GLY 76 HA3 -0.02 0.13 0.60 -0.51 4.01 4.21 1ag1O1 GLU 77 H 0.01 0.39 -0.58 -0.55 8.60 7.87 1ag1O1 GLU 77 HA -0.07 0.07 0.46 -0.75 4.29 3.99 1ag1O1 GLU 77 HB2 0.04 0.10 -0.02 -0.04 2.09 2.16 1ag1O1 GLU 77 HB3 -0.08 -0.12 -0.01 -0.04 1.99 1.75 1ag1O1 GLU 77 HG2 0.02 0.10 -0.15 -0.04 2.34 2.26 1ag1O1 GLU 77 HG3 -0.02 -0.03 -0.06 -0.04 2.34 2.19 1ag1O1 VAL 78 H -0.16 0.20 0.09 -0.55 8.24 7.81 1ag1O1 VAL 78 HA -0.22 0.15 0.81 -0.75 4.13 4.12 1ag1O1 VAL 78 HB -0.94 -0.03 0.10 -0.04 2.12 1.21 1ag1O1 VAL 78 HG13 -0.41 0.01 -0.15 -0.04 0.97 0.38 1ag1O1 VAL 78 HG23 -0.79 0.02 -0.14 -0.04 0.95 -0.01 1ag1O1 SER 79 H -0.09 0.12 0.06 -0.55 8.46 8.01 1ag1O1 SER 79 HA -0.09 0.18 0.82 -0.75 4.49 4.64 1ag1O1 SER 79 HB2 -0.04 0.10 -0.32 -0.04 3.95 3.64 1ag1O1 SER 79 HB3 -0.03 0.08 -0.43 -0.04 3.93 3.50 1ag1O1 LEU 80 H -0.09 0.47 0.16 -0.55 8.37 8.37 1ag1O1 LEU 80 HA -0.11 0.05 0.38 -0.75 4.35 3.91 1ag1O1 LEU 80 HB2 -0.06 0.12 0.14 -0.04 1.64 1.79 1ag1O1 LEU 80 HB3 -0.11 0.08 -0.01 -0.04 1.64 1.56 1ag1O1 LEU 80 HG -0.19 0.10 -0.01 -0.04 1.64 1.50 1ag1O1 LEU 80 HD13 -0.16 0.04 -0.18 -0.04 0.93 0.58 1ag1O1 LEU 80 HD23 -0.71 0.00 -0.12 -0.04 0.89 0.02 1ag1O1 PRO 81 HA 0.10 0.18 0.49 -0.51 4.44 4.70 1ag1O1 PRO 81 HB2 0.04 -0.03 0.03 -0.04 2.28 2.27 1ag1O1 PRO 81 HB3 0.05 0.10 0.09 -0.04 2.02 2.22 1ag1O1 PRO 81 HG2 0.02 -0.16 0.10 -0.04 2.03 1.96 1ag1O1 PRO 81 HG3 0.03 0.15 0.10 -0.04 2.03 2.27 1ag1O1 PRO 81 HD2 -0.01 -0.05 0.01 -0.04 3.68 3.59 1ag1O1 PRO 81 HD3 0.02 0.28 0.10 -0.04 3.65 4.01 1ag1O1 ILE 82 H 0.03 0.08 -0.30 -0.55 8.25 7.50 1ag1O1 ILE 82 HA 0.05 0.06 0.34 -0.75 4.18 3.87 1ag1O1 ILE 82 HB -0.04 0.16 0.10 -0.04 1.89 2.07 1ag1O1 ILE 82 HG12 0.00 0.04 0.01 -0.04 1.49 1.50 1ag1O1 ILE 82 HG13 -0.01 -0.11 0.03 -0.04 1.21 1.09 1ag1O1 ILE 82 HG23 -0.08 0.01 -0.09 -0.04 0.93 0.73 1ag1O1 ILE 82 HD13 -0.06 -0.01 0.05 -0.04 0.88 0.82 1ag1O1 LEU 83 H 0.11 0.32 -0.19 -0.55 8.37 8.06 1ag1O1 LEU 83 HA 0.20 0.03 0.47 -0.75 4.35 4.30 1ag1O1 LEU 83 HB2 0.39 0.10 0.03 -0.04 1.64 2.12 1ag1O1 LEU 83 HB3 0.35 -0.02 0.01 -0.04 1.64 1.94 1ag1O1 LEU 83 HG 0.07 0.06 -0.07 -0.04 1.64 1.66 1ag1O1 LEU 83 HD13 0.15 0.01 -0.10 -0.04 0.93 0.95 1ag1O1 LEU 83 HD23 0.23 -0.02 -0.04 -0.04 0.89 1.02 1ag1O1 LYS 84 H 0.29 0.71 -0.04 -0.55 8.42 8.82 1ag1O1 LYS 84 HA 0.03 0.16 0.40 -0.75 4.32 4.16 1ag1O1 LYS 84 HB2 0.29 0.10 0.16 -0.04 1.87 2.39 1ag1O1 LYS 84 HB3 0.12 -0.05 0.19 -0.04 1.79 2.02 1ag1O1 LYS 84 HG2 0.01 -0.06 -0.04 -0.04 1.46 1.33 1ag1O1 LYS 84 HG3 -0.10 0.05 0.07 -0.04 1.46 1.43 1ag1O1 LYS 84 HD2 0.08 0.23 0.08 -0.04 1.69 2.03 1ag1O1 LYS 84 HD3 0.14 -0.13 0.01 -0.04 1.68 1.67 1ag1O1 LYS 84 HE2 0.05 -0.07 0.03 -0.04 2.99 2.95 1ag1O1 LYS 84 HE3 0.02 -0.09 0.01 -0.04 2.99 2.89 1ag1O1 ASP 85 H 0.12 0.57 -0.11 -0.55 8.40 8.44 1ag1O1 ASP 85 HA 0.06 0.04 0.41 -0.75 4.63 4.38 1ag1O1 ASP 85 HB2 0.07 -0.03 0.10 -0.04 2.71 2.81 1ag1O1 ASP 85 HB3 0.12 0.09 0.09 -0.04 2.70 2.96 1ag1O1 PHE 86 H 0.27 0.28 -0.44 -0.55 8.34 7.89 1ag1O1 PHE 86 HA 0.04 0.03 0.62 -0.75 4.62 4.55 1ag1O1 PHE 86 HB2 0.05 0.14 0.17 -0.04 3.15 3.47 1ag1O1 PHE 86 HB3 0.08 0.02 0.10 -0.04 3.06 3.21 1ag1O1 PHE 86 HD2 0.06 0.02 -0.03 -0.04 7.28 7.28 1ag1O1 PHE 86 HE2 0.05 -0.08 -0.12 -0.04 7.38 7.20 1ag1O1 PHE 86 HZ 0.05 -0.11 0.00 -0.04 7.32 7.22 1ag1O1 GLY 87 H 0.08 0.40 -0.48 -0.55 8.43 7.88 1ag1O1 GLY 87 HA2 -0.02 0.04 0.24 -0.51 4.01 3.76 1ag1O1 GLY 87 HA3 -0.06 0.08 0.55 -0.51 4.01 4.06 1ag1O1 VAL 88 H 0.16 0.48 -0.06 -0.55 8.24 8.26 1ag1O1 VAL 88 HA 0.14 0.11 0.74 -0.75 4.13 4.36 1ag1O1 VAL 88 HB 0.31 -0.04 0.03 -0.04 2.12 2.37 1ag1O1 VAL 88 HG13 0.30 -0.02 -0.13 -0.04 0.97 1.09 1ag1O1 VAL 88 HG23 0.28 0.01 -0.19 -0.04 0.95 1.01 1ag1O1 ASN 89 H 0.14 0.19 0.22 -0.55 8.53 8.54 1ag1O1 ASN 89 HA -0.69 0.22 0.94 -0.75 4.76 4.47 1ag1O1 ASN 89 HB2 -0.12 0.03 -0.12 -0.04 2.88 2.63 1ag1O1 ASN 89 HB3 0.07 0.00 0.04 -0.04 2.79 2.86 1ag1O1 ASN 89 HD21 -0.36 0.45 -0.26 -0.04 7.03 6.82 1ag1O1 ASN 89 HD22 -0.68 -0.01 -0.04 -0.04 7.74 6.97 1ag1O1 TRP 90 H 0.37 0.14 0.22 -0.55 7.97 8.15 1ag1O1 TRP 90 HA 0.13 0.50 1.17 -0.75 4.62 5.67 1ag1O1 TRP 90 HB2 0.05 0.08 -0.03 -0.04 3.23 3.28 1ag1O1 TRP 90 HB3 0.05 -0.07 -0.12 -0.04 3.23 3.04 1ag1O1 TRP 90 HD1 0.00 -0.09 -0.19 -0.04 7.22 6.90 1ag1O1 TRP 90 HE1 -0.00 0.03 -0.10 -0.04 10.20 10.09 1ag1O1 TRP 90 HE3 0.03 -0.08 -0.23 -0.04 7.59 7.27 1ag1O1 TRP 90 HZ2 -0.00 0.03 -0.11 -0.04 7.44 7.32 1ag1O1 TRP 90 HZ3 0.02 -0.04 -0.25 -0.04 7.13 6.82 1ag1O1 TRP 90 HH2 0.01 0.05 -0.16 -0.04 7.19 7.04 1ag1O1 ILE 91 H 0.24 0.59 0.29 -0.55 8.25 8.82 1ag1O1 ILE 91 HA 0.16 0.02 0.81 -0.75 4.18 4.42 1ag1O1 ILE 91 HB 0.09 0.06 -0.34 -0.04 1.89 1.66 1ag1O1 ILE 91 HG12 -0.09 -0.06 -0.31 -0.04 1.49 0.99 1ag1O1 ILE 91 HG13 0.01 0.23 -0.23 -0.04 1.21 1.18 1ag1O1 ILE 91 HG23 -0.04 0.02 -0.25 -0.04 0.93 0.62 1ag1O1 ILE 91 HD13 -0.01 -0.09 -0.29 -0.04 0.88 0.44 1ag1O1 VAL 92 H 0.06 0.52 0.22 -0.55 8.24 8.48 1ag1O1 VAL 92 HA 0.09 0.19 0.83 -0.75 4.13 4.48 1ag1O1 VAL 92 HB 0.01 -0.01 0.15 -0.04 2.12 2.24 1ag1O1 VAL 92 HG13 0.08 -0.03 -0.13 -0.04 0.97 0.85 1ag1O1 VAL 92 HG23 0.06 -0.01 -0.12 -0.04 0.95 0.84 1ag1O1 LEU 93 H 0.03 0.84 0.34 -0.55 8.37 9.04 1ag1O1 LEU 93 HA 0.01 0.20 0.97 -0.75 4.35 4.77 1ag1O1 LEU 93 HB2 -0.03 0.05 -0.14 -0.04 1.64 1.47 1ag1O1 LEU 93 HB3 -0.03 -0.04 -0.08 -0.04 1.64 1.45 1ag1O1 LEU 93 HG -0.03 0.05 -0.61 -0.04 1.64 1.00 1ag1O1 LEU 93 HD13 -0.10 0.00 -0.35 -0.04 0.93 0.45 1ag1O1 LEU 93 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.83 1ag1O1 GLY 94 H 0.02 0.16 0.15 -0.55 8.43 8.21 1ag1O1 GLY 94 HA2 0.00 0.01 0.32 -0.51 4.01 3.83 1ag1O1 GLY 94 HA3 -0.01 0.16 0.54 -0.51 4.01 4.19 1ag1O1 HIS 95 H 0.12 0.09 -0.23 -0.55 8.41 7.85 1ag1O1 HIS 95 HA -0.03 0.11 0.39 -0.75 4.63 4.34 1ag1O1 HIS 95 HB2 -0.01 0.16 -0.01 -0.04 3.26 3.37 1ag1O1 HIS 95 HB3 0.00 -0.03 0.05 -0.04 3.20 3.18 1ag1O1 HIS 95 HD2 -0.02 0.12 -0.05 -0.04 6.97 6.97 1ag1O1 HIS 95 HE1 -0.04 0.07 -0.03 -0.04 7.75 7.71 1ag1O1 SER 96 H -0.66 0.22 0.14 -0.55 8.46 7.60 1ag1O1 SER 96 HA -0.17 0.14 0.35 -0.75 4.49 4.05 1ag1O1 SER 96 HB2 -0.21 0.01 0.00 -0.04 3.95 3.71 1ag1O1 SER 96 HB3 -0.29 0.08 0.04 -0.04 3.93 3.73 1ag1O1 GLU 97 H 0.66 0.11 -0.30 -0.55 8.60 8.52 1ag1O1 GLU 97 HA -0.33 0.14 0.58 -0.75 4.29 3.92 1ag1O1 GLU 97 HB2 0.19 0.00 -0.01 -0.04 2.09 2.24 1ag1O1 GLU 97 HB3 0.16 0.05 0.04 -0.04 1.99 2.21 1ag1O1 GLU 97 HG2 0.09 0.06 -0.02 -0.04 2.34 2.43 1ag1O1 GLU 97 HG3 0.23 -0.08 -0.07 -0.04 2.34 2.39 1ag1O1 ARG 98 H 0.15 0.46 -0.38 -0.55 8.46 8.14 1ag1O1 ARG 98 HA 0.36 0.10 0.53 -0.75 4.34 4.57 1ag1O1 ARG 98 HB2 0.11 0.12 0.05 -0.04 1.90 2.14 1ag1O1 ARG 98 HB3 0.15 0.01 0.00 -0.04 1.80 1.91 1ag1O1 ARG 98 HG2 0.26 0.01 -0.10 -0.04 1.67 1.80 1ag1O1 ARG 98 HG3 0.15 -0.07 -0.02 -0.04 1.67 1.69 1ag1O1 ARG 98 HD2 0.03 0.09 -0.00 -0.04 3.22 3.29 1ag1O1 ARG 98 HD3 0.06 -0.06 0.06 -0.04 3.22 3.24 1ag1O1 ARG 99 H -0.02 0.40 -0.03 -0.55 8.46 8.26 1ag1O1 ARG 99 HA -0.01 0.09 0.50 -0.75 4.34 4.16 1ag1O1 ARG 99 HB2 -0.09 -0.03 0.07 -0.04 1.90 1.81 1ag1O1 ARG 99 HB3 -0.06 0.00 0.01 -0.04 1.80 1.71 1ag1O1 ARG 99 HG2 -0.02 0.14 0.00 -0.04 1.67 1.74 1ag1O1 ARG 99 HG3 -0.03 0.02 -0.24 -0.04 1.67 1.38 1ag1O1 ARG 99 HD2 -0.08 -0.12 -0.06 -0.04 3.22 2.92 1ag1O1 ARG 99 HD3 -0.05 -0.07 -0.00 -0.04 3.22 3.06 1ag1O1 ALA 100 H -0.22 0.26 -0.38 -0.55 8.40 7.52 1ag1O1 ALA 100 HA -0.14 0.10 0.56 -0.75 4.34 4.11 1ag1O1 ALA 100 HB3 -0.52 -0.00 0.05 -0.04 1.41 0.89 1ag1O1 TYR 101 H -0.43 0.35 -0.08 -0.55 8.29 7.58 1ag1O1 TYR 101 HA -0.22 0.27 1.02 -0.75 4.56 4.88 1ag1O1 TYR 101 HB2 -1.46 0.06 -0.04 -0.04 3.06 1.59 1ag1O1 TYR 101 HB3 -0.65 -0.02 0.14 -0.04 2.98 2.42 1ag1O1 TYR 101 HD2 -0.23 0.04 -0.05 -0.04 7.15 6.87 1ag1O1 TYR 101 HE2 -0.04 -0.03 -0.01 -0.04 6.85 6.73 1ag1O1 TYR 102 H -0.02 0.27 -0.28 -0.55 8.29 7.70 1ag1O1 TYR 102 HA 0.07 0.41 1.34 -0.75 4.56 5.62 1ag1O1 TYR 102 HB2 0.05 -0.02 0.15 -0.04 3.06 3.21 1ag1O1 TYR 102 HB3 0.05 -0.02 0.20 -0.04 2.98 3.17 1ag1O1 TYR 102 HD2 0.08 -0.02 0.01 -0.04 7.15 7.19 1ag1O1 TYR 102 HE2 0.10 -0.04 -0.06 -0.04 6.85 6.82 1ag1O1 GLY 103 H 0.04 0.16 -0.27 -0.55 8.43 7.81 1ag1O1 GLY 103 HA2 0.03 0.04 0.23 -0.51 4.01 3.80 1ag1O1 GLY 103 HA3 0.06 0.06 0.31 -0.51 4.01 3.93 1ag1O1 GLU 104 H 0.05 0.29 -0.30 -0.55 8.60 8.09 1ag1O1 GLU 104 HA 0.01 0.02 0.57 -0.75 4.29 4.14 1ag1O1 GLU 104 HB2 0.02 -0.09 -0.18 -0.04 2.09 1.80 1ag1O1 GLU 104 HB3 0.01 -0.03 -0.03 -0.04 1.99 1.90 1ag1O1 GLU 104 HG2 0.05 0.10 -0.15 -0.04 2.34 2.30 1ag1O1 GLU 104 HG3 0.11 0.19 -0.24 -0.04 2.34 2.35 1ag1O1 THR 105 H -0.00 0.14 0.26 -0.55 8.28 8.14 1ag1O1 THR 105 HA -0.01 0.19 0.51 -0.75 4.39 4.33 1ag1O1 THR 105 HB -0.01 -0.06 0.23 -0.04 4.32 4.44 1ag1O1 THR 105 HG23 0.00 0.10 0.09 -0.04 1.22 1.37 1ag1O1 ASN 106 H -0.02 0.19 0.18 -0.55 8.53 8.34 1ag1O1 ASN 106 HA -0.03 0.17 0.48 -0.75 4.76 4.63 1ag1O1 ASN 106 HB2 -0.02 -0.04 0.15 -0.04 2.88 2.92 1ag1O1 ASN 106 HB3 -0.03 0.10 -0.03 -0.04 2.79 2.79 1ag1O1 ASN 106 HD21 -0.03 -0.00 -0.04 -0.04 7.03 6.92 1ag1O1 ASN 106 HD22 -0.02 0.02 -0.01 -0.04 7.74 7.68 1ag1O1 GLU 107 H -0.01 0.04 -0.07 -0.55 8.60 8.02 1ag1O1 GLU 107 HA -0.02 0.19 0.50 -0.75 4.29 4.21 1ag1O1 GLU 107 HB2 -0.01 0.06 0.01 -0.04 2.09 2.10 1ag1O1 GLU 107 HB3 -0.01 0.11 0.07 -0.04 1.99 2.12 1ag1O1 GLU 107 HG2 -0.01 -0.11 0.11 -0.04 2.34 2.28 1ag1O1 GLU 107 HG3 -0.00 0.10 0.05 -0.04 2.34 2.44 1ag1O1 ILE 108 H -0.02 0.01 -0.31 -0.55 8.25 7.38 1ag1O1 ILE 108 HA -0.03 0.11 0.40 -0.75 4.18 3.91 1ag1O1 ILE 108 HB -0.01 -0.09 0.16 -0.04 1.89 1.92 1ag1O1 ILE 108 HG12 -0.02 0.06 0.04 -0.04 1.49 1.52 1ag1O1 ILE 108 HG13 -0.01 -0.07 0.02 -0.04 1.21 1.10 1ag1O1 ILE 108 HG23 -0.02 0.03 -0.16 -0.04 0.93 0.73 1ag1O1 ILE 108 HD13 0.00 -0.05 0.14 -0.04 0.88 0.92 1ag1O1 VAL 109 H -0.02 0.42 -0.20 -0.55 8.24 7.89 1ag1O1 VAL 109 HA -0.03 -0.02 0.40 -0.75 4.13 3.72 1ag1O1 VAL 109 HB -0.03 0.11 0.10 -0.04 2.12 2.26 1ag1O1 VAL 109 HG13 -0.04 0.00 -0.15 -0.04 0.97 0.75 1ag1O1 VAL 109 HG23 -0.02 0.06 0.01 -0.04 0.95 0.97 1ag1O1 ALA 110 H -0.04 0.53 -0.24 -0.55 8.40 8.11 1ag1O1 ALA 110 HA -0.06 0.02 0.43 -0.75 4.34 3.97 1ag1O1 ALA 110 HB3 -0.04 0.02 -0.09 -0.04 1.41 1.26 1ag1O1 ASP 111 H -0.04 0.49 -0.15 -0.55 8.40 8.15 1ag1O1 ASP 111 HA -0.05 0.07 0.45 -0.75 4.63 4.35 1ag1O1 ASP 111 HB2 -0.04 0.06 0.14 -0.04 2.71 2.82 1ag1O1 ASP 111 HB3 -0.05 -0.06 0.02 -0.04 2.70 2.57 1ag1O1 LYS 112 H -0.06 0.46 -0.25 -0.55 8.42 8.01 1ag1O1 LYS 112 HA -0.09 -0.03 0.41 -0.75 4.32 3.86 1ag1O1 LYS 112 HB2 -0.06 0.05 0.16 -0.04 1.87 1.98 1ag1O1 LYS 112 HB3 -0.08 -0.03 -0.02 -0.04 1.79 1.62 1ag1O1 LYS 112 HG2 -0.09 -0.10 0.05 -0.04 1.46 1.28 1ag1O1 LYS 112 HG3 -0.07 0.06 0.06 -0.04 1.46 1.47 1ag1O1 LYS 112 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.51 1ag1O1 LYS 112 HD3 -0.05 0.03 0.10 -0.04 1.68 1.72 1ag1O1 LYS 112 HE2 -0.08 -0.08 0.08 -0.04 2.99 2.87 1ag1O1 LYS 112 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.84 1ag1O1 VAL 113 H -0.07 0.58 -0.19 -0.55 8.24 8.01 1ag1O1 VAL 113 HA -0.10 -0.01 0.31 -0.75 4.13 3.57 1ag1O1 VAL 113 HB -0.10 0.11 0.14 -0.04 2.12 2.23 1ag1O1 VAL 113 HG13 -0.17 -0.00 -0.21 -0.04 0.97 0.55 1ag1O1 VAL 113 HG23 -0.08 0.03 -0.07 -0.04 0.95 0.79 1ag1O1 ALA 114 H -0.08 0.63 -0.07 -0.55 8.40 8.33 1ag1O1 ALA 114 HA -0.10 0.02 0.40 -0.75 4.34 3.91 1ag1O1 ALA 114 HB3 -0.06 0.01 0.10 -0.04 1.41 1.42 1ag1O1 ALA 115 H -0.07 0.62 -0.21 -0.55 8.40 8.19 1ag1O1 ALA 115 HA -0.04 0.01 0.35 -0.75 4.34 3.90 1ag1O1 ALA 115 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 1ag1O1 ALA 116 H -0.11 0.47 -0.19 -0.55 8.40 8.02 1ag1O1 ALA 116 HA -0.18 -0.02 0.33 -0.75 4.34 3.71 1ag1O1 ALA 116 HB3 -0.18 0.01 -0.04 -0.04 1.41 1.16 1ag1O1 VAL 117 H -0.08 0.57 -0.13 -0.55 8.24 8.06 1ag1O1 VAL 117 HA -0.03 0.15 0.35 -0.75 4.13 3.84 1ag1O1 VAL 117 HB -0.10 0.06 0.11 -0.04 2.12 2.15 1ag1O1 VAL 117 HG13 -0.08 -0.02 -0.12 -0.04 0.97 0.71 1ag1O1 VAL 117 HG23 -0.15 0.01 -0.07 -0.04 0.95 0.71 1ag1O1 ALA 118 H -0.03 0.61 -0.15 -0.55 8.40 8.28 1ag1O1 ALA 118 HA -0.01 -0.06 0.35 -0.75 4.34 3.86 1ag1O1 ALA 118 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1ag1O1 SER 119 H 0.05 0.39 -0.56 -0.55 8.46 7.80 1ag1O1 SER 119 HA 0.06 0.08 0.77 -0.75 4.49 4.65 1ag1O1 SER 119 HB2 0.08 0.04 0.06 -0.04 3.95 4.08 1ag1O1 SER 119 HB3 0.30 -0.02 0.11 -0.04 3.93 4.28 1ag1O1 GLY 120 H 0.04 0.68 -0.15 -0.55 8.43 8.45 1ag1O1 GLY 120 HA2 -0.04 -0.04 0.34 -0.51 4.01 3.76 1ag1O1 GLY 120 HA3 -0.05 0.09 0.70 -0.51 4.01 4.24 1ag1O1 PHE 121 H 0.30 0.26 -0.28 -0.55 8.34 8.07 1ag1O1 PHE 121 HA -0.12 0.18 0.52 -0.75 4.62 4.44 1ag1O1 PHE 121 HB2 -0.09 -0.12 -0.24 -0.04 3.15 2.67 1ag1O1 PHE 121 HB3 -0.11 0.03 -0.37 -0.04 3.06 2.57 1ag1O1 PHE 121 HD2 -0.00 0.01 -0.41 -0.04 7.28 6.84 1ag1O1 PHE 121 HE2 0.04 -0.06 -0.18 -0.04 7.38 7.15 1ag1O1 PHE 121 HZ 0.05 -0.09 -0.03 -0.04 7.32 7.21 1ag1O1 MET 122 H -0.39 0.87 0.45 -0.55 8.47 8.86 1ag1O1 MET 122 HA -0.44 0.21 0.80 -0.75 4.52 4.33 1ag1O1 MET 122 HB2 -2.24 -0.06 0.19 -0.04 2.15 0.01 1ag1O1 MET 122 HB3 -2.20 -0.03 -0.02 -0.04 2.03 -0.26 1ag1O1 MET 122 HG2 -0.54 0.05 -0.00 -0.04 2.63 2.09 1ag1O1 MET 122 HG3 -0.84 -0.06 -0.02 -0.04 2.56 1.61 1ag1O1 MET 122 HE3 -0.31 0.00 -0.07 -0.04 2.10 1.68 1ag1O1 VAL 123 H -0.22 0.64 0.22 -0.55 8.24 8.34 1ag1O1 VAL 123 HA -0.01 0.15 1.01 -0.75 4.13 4.53 1ag1O1 VAL 123 HB -0.09 -0.03 0.07 -0.04 2.12 2.02 1ag1O1 VAL 123 HG13 -0.05 -0.05 -0.40 -0.04 0.97 0.43 1ag1O1 VAL 123 HG23 -0.08 0.05 -0.21 -0.04 0.95 0.67 1ag1O1 ILE 124 H 0.10 0.74 0.30 -0.55 8.25 8.84 1ag1O1 ILE 124 HA 0.10 0.26 0.75 -0.75 4.18 4.53 1ag1O1 ILE 124 HB 0.15 -0.10 0.19 -0.04 1.89 2.09 1ag1O1 ILE 124 HG12 0.35 0.09 -0.23 -0.04 1.49 1.65 1ag1O1 ILE 124 HG13 0.44 0.03 -0.28 -0.04 1.21 1.36 1ag1O1 ILE 124 HG23 0.12 -0.03 -0.22 -0.04 0.93 0.76 1ag1O1 ILE 124 HD13 0.23 -0.02 -0.21 -0.04 0.88 0.84 1ag1O1 ALA 125 H 0.02 0.79 0.27 -0.55 8.40 8.94 1ag1O1 ALA 125 HA -0.00 0.15 0.89 -0.75 4.34 4.63 1ag1O1 ALA 125 HB3 -0.04 0.00 -0.00 -0.04 1.41 1.33 1ag1O1 CYS 126 H -0.01 0.50 0.27 -0.55 8.50 8.71 1ag1O1 CYS 126 HA -0.02 0.23 0.99 -0.75 4.58 5.03 1ag1O1 CYS 126 HB2 -0.06 -0.00 -0.36 -0.04 2.97 2.51 1ag1O1 CYS 126 HB3 -0.12 -0.06 -0.05 -0.04 2.97 2.70 1ag1O1 ILE 127 H -0.04 0.54 0.39 -0.55 8.25 8.59 1ag1O1 ILE 127 HA -0.05 0.15 0.79 -0.75 4.18 4.31 1ag1O1 ILE 127 HB 0.00 -0.08 0.10 -0.04 1.89 1.87 1ag1O1 ILE 127 HG12 0.03 0.09 -0.10 -0.04 1.49 1.47 1ag1O1 ILE 127 HG13 0.09 -0.07 -0.01 -0.04 1.21 1.18 1ag1O1 ILE 127 HG23 -0.03 0.02 -0.39 -0.04 0.93 0.49 1ag1O1 ILE 127 HD13 0.04 -0.01 -0.08 -0.04 0.88 0.78 1ag1O1 GLY 128 H -0.02 0.23 0.17 -0.55 8.43 8.26 1ag1O1 GLY 128 HA2 0.01 -0.05 0.39 -0.51 4.01 3.85 1ag1O1 GLY 128 HA3 -0.24 0.46 0.80 -0.51 4.01 4.52 1ag1O1 GLU 129 H 0.21 0.13 0.22 -0.55 8.60 8.61 1ag1O1 GLU 129 HA 0.06 0.20 0.84 -0.75 4.29 4.64 1ag1O1 GLU 129 HB2 0.07 -0.02 0.08 -0.04 2.09 2.18 1ag1O1 GLU 129 HB3 0.12 0.05 0.07 -0.04 1.99 2.19 1ag1O1 GLU 129 HG2 0.19 0.06 -0.36 -0.04 2.34 2.19 1ag1O1 GLU 129 HG3 0.03 -0.02 -0.13 -0.04 2.34 2.18 1ag1O1 THR 130 H 0.07 0.14 0.16 -0.55 8.28 8.10 1ag1O1 THR 130 HA 0.13 0.16 0.55 -0.75 4.39 4.47 1ag1O1 THR 130 HB 0.05 0.04 0.10 -0.04 4.32 4.47 1ag1O1 THR 130 HG23 -0.00 0.06 -0.00 -0.04 1.22 1.24 1ag1O1 LEU 131 H 0.14 0.32 0.08 -0.55 8.37 8.36 1ag1O1 LEU 131 HA 0.25 0.05 0.37 -0.75 4.35 4.27 1ag1O1 LEU 131 HB2 0.14 0.13 0.21 -0.04 1.64 2.07 1ag1O1 LEU 131 HB3 0.08 -0.01 0.10 -0.04 1.64 1.77 1ag1O1 LEU 131 HG 0.08 0.01 -0.08 -0.04 1.64 1.60 1ag1O1 LEU 131 HD13 0.19 0.01 0.06 -0.04 0.93 1.15 1ag1O1 LEU 131 HD23 0.09 0.05 0.05 -0.04 0.89 1.04 1ag1O1 GLN 132 H 0.06 0.10 -0.17 -0.55 8.47 7.91 1ag1O1 GLN 132 HA 0.02 0.15 0.43 -0.75 4.36 4.21 1ag1O1 GLN 132 HB2 0.02 -0.04 0.06 -0.04 2.15 2.15 1ag1O1 GLN 132 HB3 0.02 0.10 0.01 -0.04 2.02 2.10 1ag1O1 GLN 132 HG2 0.02 0.10 0.02 -0.04 2.40 2.49 1ag1O1 GLN 132 HG3 0.03 0.05 -0.01 -0.04 2.39 2.42 1ag1O1 GLN 132 HE21 0.03 0.04 0.02 -0.04 6.97 7.02 1ag1O1 GLN 132 HE22 0.02 0.08 0.01 -0.04 7.69 7.76 1ag1O1 GLU 133 H 0.03 0.03 -0.14 -0.55 8.60 7.97 1ag1O1 GLU 133 HA 0.00 0.11 0.32 -0.75 4.29 3.97 1ag1O1 GLU 133 HB2 0.03 -0.03 0.03 -0.04 2.09 2.08 1ag1O1 GLU 133 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 1ag1O1 GLU 133 HG2 0.01 0.11 0.04 -0.04 2.34 2.46 1ag1O1 GLU 133 HG3 0.03 -0.13 0.11 -0.04 2.34 2.30 1ag1O1 ARG 134 H 0.02 0.64 -0.35 -0.55 8.46 8.21 1ag1O1 ARG 134 HA -0.11 -0.12 0.26 -0.75 4.34 3.62 1ag1O1 ARG 134 HB2 -0.28 -0.09 -0.05 -0.04 1.90 1.44 1ag1O1 ARG 134 HB3 -0.11 0.07 0.08 -0.04 1.80 1.80 1ag1O1 ARG 134 HG2 -0.29 0.10 -0.28 -0.04 1.67 1.16 1ag1O1 ARG 134 HG3 -0.37 -0.06 -0.00 -0.04 1.67 1.19 1ag1O1 ARG 134 HD2 -1.25 -0.04 -0.10 -0.04 3.22 1.80 1ag1O1 ARG 134 HD3 -0.88 0.05 -0.07 -0.04 3.22 2.28 1ag1O1 GLU 135 H -0.02 1.00 0.14 -0.55 8.60 9.18 1ag1O1 GLU 135 HA -0.05 -0.02 0.37 -0.75 4.29 3.83 1ag1O1 GLU 135 HB2 0.00 0.02 0.16 -0.04 2.09 2.22 1ag1O1 GLU 135 HB3 -0.01 -0.02 0.05 -0.04 1.99 1.97 1ag1O1 GLU 135 HG2 0.03 0.19 0.03 -0.04 2.34 2.55 1ag1O1 GLU 135 HG3 0.02 -0.04 -0.02 -0.04 2.34 2.26 1ag1O1 SER 136 H -0.02 0.58 -0.34 -0.55 8.46 8.13 1ag1O1 SER 136 HA -0.02 0.21 0.72 -0.75 4.49 4.65 1ag1O1 SER 136 HB2 -0.01 -0.04 0.19 -0.04 3.95 4.05 1ag1O1 SER 136 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.93 1ag1O1 GLY 137 H -0.05 0.64 -0.30 -0.55 8.43 8.17 1ag1O1 GLY 137 HA2 -0.05 -0.03 0.38 -0.51 4.01 3.81 1ag1O1 GLY 137 HA3 -0.03 0.14 0.58 -0.51 4.01 4.20 1ag1O1 ARG 138 H -0.03 0.59 -0.21 -0.55 8.46 8.26 1ag1O1 ARG 138 HA -0.01 0.29 0.99 -0.75 4.34 4.86 1ag1O1 ARG 138 HB2 -0.00 -0.06 0.07 -0.04 1.90 1.87 1ag1O1 ARG 138 HB3 -0.00 -0.11 0.16 -0.04 1.80 1.81 1ag1O1 ARG 138 HG2 -0.00 0.02 -0.05 -0.04 1.67 1.59 1ag1O1 ARG 138 HG3 -0.01 0.16 -0.25 -0.04 1.67 1.53 1ag1O1 ARG 138 HD2 -0.00 0.06 -0.02 -0.04 3.22 3.22 1ag1O1 ARG 138 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.15 1ag1O1 THR 139 H -0.04 0.24 -0.33 -0.55 8.28 7.59 1ag1O1 THR 139 HA 0.01 -0.05 0.27 -0.75 4.39 3.87 1ag1O1 THR 139 HB -0.06 0.09 0.06 -0.04 4.32 4.36 1ag1O1 THR 139 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.03 1ag1O1 ALA 140 H -0.01 0.21 -0.11 -0.55 8.40 7.94 1ag1O1 ALA 140 HA 0.00 0.05 0.35 -0.75 4.34 3.99 1ag1O1 ALA 140 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 1ag1O1 VAL 141 H -0.00 0.14 -0.27 -0.55 8.24 7.57 1ag1O1 VAL 141 HA 0.00 0.08 0.40 -0.75 4.13 3.86 1ag1O1 VAL 141 HB -0.00 0.07 0.12 -0.04 2.12 2.27 1ag1O1 VAL 141 HG13 0.00 0.01 -0.04 -0.04 0.97 0.89 1ag1O1 VAL 141 HG23 0.00 0.00 0.03 -0.04 0.95 0.94 1ag1O1 VAL 142 H 0.00 0.56 -0.15 -0.55 8.24 8.10 1ag1O1 VAL 142 HA -0.01 0.07 0.48 -0.75 4.13 3.91 1ag1O1 VAL 142 HB 0.02 0.10 0.12 -0.04 2.12 2.31 1ag1O1 VAL 142 HG13 0.02 -0.05 -0.11 -0.04 0.97 0.80 1ag1O1 VAL 142 HG23 0.00 -0.01 0.01 -0.04 0.95 0.91 1ag1O1 VAL 143 H 0.02 0.61 0.05 -0.55 8.24 8.38 1ag1O1 VAL 143 HA 0.01 -0.04 0.34 -0.75 4.13 3.70 1ag1O1 VAL 143 HB 0.08 -0.03 0.05 -0.04 2.12 2.18 1ag1O1 VAL 143 HG13 0.19 0.03 0.02 -0.04 0.97 1.18 1ag1O1 VAL 143 HG23 -0.00 0.03 -0.08 -0.04 0.95 0.86 1ag1O1 LEU 144 H -0.06 0.62 -0.13 -0.55 8.37 8.25 1ag1O1 LEU 144 HA -0.38 0.00 0.37 -0.75 4.35 3.59 1ag1O1 LEU 144 HB2 -0.06 0.06 0.05 -0.04 1.64 1.66 1ag1O1 LEU 144 HB3 -0.29 -0.02 0.08 -0.04 1.64 1.37 1ag1O1 LEU 144 HG -0.01 0.22 0.14 -0.04 1.64 1.94 1ag1O1 LEU 144 HD13 0.17 -0.01 -0.04 -0.04 0.93 1.01 1ag1O1 LEU 144 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.73 1ag1O1 THR 145 H -0.09 0.45 -0.35 -0.55 8.28 7.74 1ag1O1 THR 145 HA -0.09 0.02 0.48 -0.75 4.39 4.04 1ag1O1 THR 145 HB -0.04 0.13 0.22 -0.04 4.32 4.58 1ag1O1 THR 145 HG23 -0.03 -0.04 -0.03 -0.04 1.22 1.08 1ag1O1 GLN 146 H -0.09 0.51 -0.07 -0.55 8.47 8.27 1ag1O1 GLN 146 HA -0.07 -0.03 0.45 -0.75 4.36 3.96 1ag1O1 GLN 146 HB2 -0.06 0.20 0.25 -0.04 2.15 2.50 1ag1O1 GLN 146 HB3 -0.05 -0.02 0.02 -0.04 2.02 1.93 1ag1O1 GLN 146 HG2 -0.04 -0.05 0.06 -0.04 2.40 2.33 1ag1O1 GLN 146 HG3 -0.03 0.20 0.04 -0.04 2.39 2.55 1ag1O1 GLN 146 HE21 -0.03 0.14 0.09 -0.04 6.97 7.13 1ag1O1 GLN 146 HE22 -0.03 -0.02 0.02 -0.04 7.69 7.63 1ag1O1 ILE 147 H -0.23 0.49 -0.08 -0.55 8.25 7.88 1ag1O1 ILE 147 HA -0.12 0.03 0.38 -0.75 4.18 3.71 1ag1O1 ILE 147 HB -0.19 -0.02 0.05 -0.04 1.89 1.69 1ag1O1 ILE 147 HG12 -0.01 0.01 -0.05 -0.04 1.49 1.39 1ag1O1 ILE 147 HG13 -0.13 0.01 -0.13 -0.04 1.21 0.93 1ag1O1 ILE 147 HG23 -0.97 0.01 0.04 -0.04 0.93 -0.03 1ag1O1 ILE 147 HD13 0.17 -0.01 -0.05 -0.04 0.88 0.96 1ag1O1 ALA 148 H -0.57 0.73 -0.03 -0.55 8.40 7.98 1ag1O1 ALA 148 HA -0.31 0.02 0.32 -0.75 4.34 3.61 1ag1O1 ALA 148 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.39 1ag1O1 ALA 149 H -0.10 0.54 -0.33 -0.55 8.40 7.96 1ag1O1 ALA 149 HA -0.00 0.02 0.39 -0.75 4.34 4.00 1ag1O1 ALA 149 HB3 -0.03 0.00 0.04 -0.04 1.41 1.37 1ag1O1 ILE 150 H -0.06 0.36 -0.17 -0.55 8.25 7.83 1ag1O1 ILE 150 HA -0.06 -0.04 0.44 -0.75 4.18 3.77 1ag1O1 ILE 150 HB -0.06 0.16 0.15 -0.04 1.89 2.09 1ag1O1 ILE 150 HG12 -0.07 -0.08 -0.09 -0.04 1.49 1.21 1ag1O1 ILE 150 HG13 -0.06 0.08 0.05 -0.04 1.21 1.24 1ag1O1 ILE 150 HG23 -0.18 -0.01 -0.18 -0.04 0.93 0.51 1ag1O1 ILE 150 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.65 1ag1O1 ALA 151 H 0.04 0.52 -0.22 -0.55 8.40 8.19 1ag1O1 ALA 151 HA 0.12 0.01 0.42 -0.75 4.34 4.13 1ag1O1 ALA 151 HB3 0.63 -0.01 0.02 -0.04 1.41 2.00 1ag1O1 LYS 152 H 0.08 0.41 -0.29 -0.55 8.42 8.07 1ag1O1 LYS 152 HA 0.13 0.12 0.53 -0.75 4.32 4.34 1ag1O1 LYS 152 HB2 0.05 -0.05 0.17 -0.04 1.87 2.00 1ag1O1 LYS 152 HB3 0.09 -0.05 0.11 -0.04 1.79 1.90 1ag1O1 LYS 152 HG2 0.07 -0.08 -0.01 -0.04 1.46 1.39 1ag1O1 LYS 152 HG3 0.05 0.22 0.17 -0.04 1.46 1.86 1ag1O1 LYS 152 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 1ag1O1 LYS 152 HD3 0.03 -0.08 0.00 -0.04 1.68 1.59 1ag1O1 LYS 152 HE2 0.01 -0.09 0.03 -0.04 2.99 2.91 1ag1O1 LYS 152 HE3 0.00 0.31 0.12 -0.04 2.99 3.38 1ag1O1 LYS 153 H 0.02 0.24 -0.67 -0.55 8.42 7.45 1ag1O1 LYS 153 HA 0.01 0.15 0.88 -0.75 4.32 4.61 1ag1O1 LYS 153 HB2 -0.04 0.15 0.01 -0.04 1.87 1.95 1ag1O1 LYS 153 HB3 -0.03 -0.09 0.11 -0.04 1.79 1.73 1ag1O1 LYS 153 HG2 0.00 0.13 -0.33 -0.04 1.46 1.22 1ag1O1 LYS 153 HG3 -0.01 0.08 -0.18 -0.04 1.46 1.31 1ag1O1 LYS 153 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.49 1ag1O1 LYS 153 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1ag1O1 LYS 153 HE2 -0.00 0.04 -0.08 -0.04 2.99 2.90 1ag1O1 LYS 153 HE3 -0.02 -0.05 -0.11 -0.04 2.99 2.77 1ag1O1 LEU 154 H 0.03 0.32 0.01 -0.55 8.37 8.18 1ag1O1 LEU 154 HA -0.07 0.19 1.03 -0.75 4.35 4.75 1ag1O1 LEU 154 HB2 -0.16 0.02 -0.02 -0.04 1.64 1.44 1ag1O1 LEU 154 HB3 -0.32 -0.02 0.02 -0.04 1.64 1.27 1ag1O1 LEU 154 HG -0.22 0.12 -0.14 -0.04 1.64 1.36 1ag1O1 LEU 154 HD13 -0.95 -0.02 -0.18 -0.04 0.93 -0.26 1ag1O1 LEU 154 HD23 -0.22 0.01 -0.16 -0.04 0.89 0.47 1ag1O1 LYS 155 H -0.00 0.10 0.19 -0.55 8.42 8.16 1ag1O1 LYS 155 HA 0.11 0.28 0.80 -0.75 4.32 4.75 1ag1O1 LYS 155 HB2 0.06 -0.15 0.00 -0.04 1.87 1.74 1ag1O1 LYS 155 HB3 0.07 -0.02 0.15 -0.04 1.79 1.95 1ag1O1 LYS 155 HG2 0.03 0.04 -0.01 -0.04 1.46 1.48 1ag1O1 LYS 155 HG3 0.03 0.06 -0.12 -0.04 1.46 1.38 1ag1O1 LYS 155 HD2 0.01 -0.04 0.01 -0.04 1.69 1.64 1ag1O1 LYS 155 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.64 1ag1O1 LYS 155 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1ag1O1 LYS 155 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 1ag1O1 LYS 156 H 0.14 0.21 0.14 -0.55 8.42 8.35 1ag1O1 LYS 156 HA 0.45 0.10 0.32 -0.75 4.32 4.43 1ag1O1 LYS 156 HB2 0.08 0.10 0.12 -0.04 1.87 2.13 1ag1O1 LYS 156 HB3 0.08 -0.04 0.13 -0.04 1.79 1.93 1ag1O1 LYS 156 HG2 0.07 0.02 -0.26 -0.04 1.46 1.25 1ag1O1 LYS 156 HG3 0.04 -0.02 -0.03 -0.04 1.46 1.40 1ag1O1 LYS 156 HD2 0.00 0.07 0.01 -0.04 1.69 1.73 1ag1O1 LYS 156 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 1ag1O1 LYS 156 HE2 -0.06 -0.00 -0.10 -0.04 2.99 2.79 1ag1O1 LYS 156 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1ag1O1 ALA 157 H 0.10 0.06 -0.21 -0.55 8.40 7.80 1ag1O1 ALA 157 HA 0.09 0.12 0.40 -0.75 4.34 4.20 1ag1O1 ALA 157 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 1ag1O1 ASP 158 H 0.07 0.17 -0.36 -0.55 8.40 7.73 1ag1O1 ASP 158 HA -0.04 0.11 0.47 -0.75 4.63 4.43 1ag1O1 ASP 158 HB2 -0.12 0.22 0.20 -0.04 2.71 2.97 1ag1O1 ASP 158 HB3 -0.21 0.03 0.02 -0.04 2.70 2.50 1ag1O1 TRP 159 H 0.25 0.31 -0.25 -0.55 7.97 7.74 1ag1O1 TRP 159 HA 0.01 -0.03 0.25 -0.75 4.62 4.10 1ag1O1 TRP 159 HB2 0.02 0.17 0.05 -0.04 3.23 3.42 1ag1O1 TRP 159 HB3 0.02 0.02 0.04 -0.04 3.23 3.27 1ag1O1 TRP 159 HD1 0.03 0.05 -0.02 -0.04 7.22 7.24 1ag1O1 TRP 159 HE1 0.07 0.04 -0.20 -0.04 10.20 10.07 1ag1O1 TRP 159 HE3 0.04 0.08 -0.03 -0.04 7.59 7.64 1ag1O1 TRP 159 HZ2 0.22 0.01 -0.07 -0.04 7.44 7.55 1ag1O1 TRP 159 HZ3 0.07 -0.00 -0.11 -0.04 7.13 7.04 1ag1O1 TRP 159 HH2 0.13 -0.04 -0.10 -0.04 7.19 7.14 1ag1O1 ALA 160 H 0.10 0.36 -0.72 -0.55 8.40 7.60 1ag1O1 ALA 160 HA 0.09 0.10 0.50 -0.75 4.34 4.28 1ag1O1 ALA 160 HB3 0.04 -0.00 0.07 -0.04 1.41 1.48 1ag1O1 LYS 161 H -0.02 0.56 -0.06 -0.55 8.42 8.34 1ag1O1 LYS 161 HA -0.14 0.13 0.69 -0.75 4.32 4.24 1ag1O1 LYS 161 HB2 -0.10 0.18 0.14 -0.04 1.87 2.05 1ag1O1 LYS 161 HB3 -0.13 0.06 0.13 -0.04 1.79 1.81 1ag1O1 LYS 161 HG2 -0.06 -0.08 -0.17 -0.04 1.46 1.10 1ag1O1 LYS 161 HG3 -0.06 -0.05 0.02 -0.04 1.46 1.33 1ag1O1 LYS 161 HD2 -0.07 -0.04 -0.10 -0.04 1.69 1.43 1ag1O1 LYS 161 HD3 -0.15 0.13 -0.15 -0.04 1.68 1.48 1ag1O1 LYS 161 HE2 -0.09 -0.02 -0.10 -0.04 2.99 2.74 1ag1O1 LYS 161 HE3 -0.06 -0.08 -0.06 -0.04 2.99 2.75 1ag1O1 VAL 162 H -0.00 0.23 -0.31 -0.55 8.24 7.60 1ag1O1 VAL 162 HA -0.09 0.19 1.05 -0.75 4.13 4.53 1ag1O1 VAL 162 HB -0.10 0.01 0.06 -0.04 2.12 2.06 1ag1O1 VAL 162 HG13 -0.17 -0.03 -0.19 -0.04 0.97 0.54 1ag1O1 VAL 162 HG23 -0.34 -0.01 -0.23 -0.04 0.95 0.33 1ag1O1 VAL 163 H 0.01 0.62 0.38 -0.55 8.24 8.70 1ag1O1 VAL 163 HA 0.12 0.24 0.92 -0.75 4.13 4.65 1ag1O1 VAL 163 HB 0.14 -0.05 0.01 -0.04 2.12 2.18 1ag1O1 VAL 163 HG13 0.15 -0.01 -0.22 -0.04 0.97 0.85 1ag1O1 VAL 163 HG23 0.16 0.01 -0.25 -0.04 0.95 0.83 1ag1O1 ILE 164 H 0.11 0.66 0.30 -0.55 8.25 8.78 1ag1O1 ILE 164 HA 0.06 0.30 1.04 -0.75 4.18 4.83 1ag1O1 ILE 164 HB 0.09 0.04 0.13 -0.04 1.89 2.10 1ag1O1 ILE 164 HG12 0.23 0.07 -0.18 -0.04 1.49 1.56 1ag1O1 ILE 164 HG13 0.22 -0.05 -0.09 -0.04 1.21 1.24 1ag1O1 ILE 164 HG23 0.05 -0.04 -0.17 -0.04 0.93 0.73 1ag1O1 ILE 164 HD13 0.09 0.01 -0.13 -0.04 0.88 0.81 1ag1O1 ALA 165 H 0.04 0.58 0.20 -0.55 8.40 8.68 1ag1O1 ALA 165 HA 0.07 0.15 0.88 -0.75 4.34 4.69 1ag1O1 ALA 165 HB3 0.04 -0.03 -0.12 -0.04 1.41 1.25 1ag1O1 TYR 166 H 0.10 0.66 0.21 -0.55 8.29 8.71 1ag1O1 TYR 166 HA -0.02 0.12 0.69 -0.75 4.56 4.60 1ag1O1 TYR 166 HB2 -0.13 0.04 -0.03 -0.04 3.06 2.90 1ag1O1 TYR 166 HB3 0.01 0.03 0.11 -0.04 2.98 3.09 1ag1O1 TYR 166 HD2 0.26 0.00 -0.09 -0.04 7.15 7.28 1ag1O1 TYR 166 HE2 0.29 -0.08 -0.05 -0.04 6.85 6.97 1ag1O1 GLU 167 H -0.36 1.31 0.52 -0.55 8.60 9.52 1ag1O1 GLU 167 HA -0.41 0.12 0.79 -0.75 4.29 4.04 1ag1O1 GLU 167 HB2 -0.30 0.02 0.05 -0.04 2.09 1.82 1ag1O1 GLU 167 HB3 -0.32 -0.06 -0.11 -0.04 1.99 1.46 1ag1O1 GLU 167 HG2 -0.23 0.14 -0.03 -0.04 2.34 2.18 1ag1O1 GLU 167 HG3 -0.20 0.10 -0.12 -0.04 2.34 2.08 1ag1O1 PRO 168 HA -0.20 0.06 0.48 -0.51 4.44 4.27 1ag1O1 PRO 168 HB2 -1.01 -0.11 0.15 -0.04 2.28 1.27 1ag1O1 PRO 168 HB3 -0.01 0.07 0.06 -0.04 2.02 2.11 1ag1O1 PRO 168 HG2 -0.37 -0.02 0.06 -0.04 2.03 1.65 1ag1O1 PRO 168 HG3 -0.02 0.06 0.05 -0.04 2.03 2.08 1ag1O1 PRO 168 HD2 -0.44 0.24 -0.25 -0.04 3.68 3.20 1ag1O1 PRO 168 HD3 -0.42 0.26 0.07 -0.04 3.65 3.52 1ag1O1 VAL 169 H -0.15 0.49 0.22 -0.55 8.24 8.24 1ag1O1 VAL 169 HA -0.22 0.08 0.30 -0.75 4.13 3.54 1ag1O1 VAL 169 HB -0.03 0.12 -0.32 -0.04 2.12 1.85 1ag1O1 VAL 169 HG13 -0.07 -0.02 -0.07 -0.04 0.97 0.77 1ag1O1 VAL 169 HG23 -0.18 0.07 -0.15 -0.04 0.95 0.65 1ag1O1 TRP 170 H 0.09 0.27 -0.21 -0.55 7.97 7.58 1ag1O1 TRP 170 HA -0.00 -0.11 0.43 -0.75 4.62 4.19 1ag1O1 TRP 170 HB2 0.03 0.06 -0.08 -0.04 3.23 3.20 1ag1O1 TRP 170 HB3 0.02 -0.04 -0.59 -0.04 3.23 2.58 1ag1O1 TRP 170 HD1 0.05 0.21 -0.04 -0.04 7.22 7.41 1ag1O1 TRP 170 HE1 0.30 0.03 -0.01 -0.04 10.20 10.48 1ag1O1 TRP 170 HE3 0.04 0.00 -0.36 -0.04 7.59 7.24 1ag1O1 TRP 170 HZ2 0.20 0.04 -0.08 -0.04 7.44 7.56 1ag1O1 TRP 170 HZ3 0.06 0.07 -0.25 -0.04 7.13 6.97 1ag1O1 TRP 170 HH2 0.09 -0.06 -0.02 -0.04 7.19 7.16 1ag1O1 ALA 171 H -1.04 0.29 -0.48 -0.55 8.40 6.62 1ag1O1 ALA 171 HA -0.20 0.03 0.41 -0.75 4.34 3.83 1ag1O1 ALA 171 HB3 -1.12 0.04 -0.02 -0.04 1.41 0.27 1ag1O1 ILE 172 H -0.20 0.53 -0.42 -0.55 8.25 7.62 1ag1O1 ILE 172 HA -0.12 0.17 1.23 -0.75 4.18 4.70 1ag1O1 ILE 172 HB -0.15 0.03 0.11 -0.04 1.89 1.84 1ag1O1 ILE 172 HG12 -0.13 -0.03 -0.03 -0.04 1.49 1.25 1ag1O1 ILE 172 HG13 -0.24 -0.02 -0.40 -0.04 1.21 0.51 1ag1O1 ILE 172 HG23 -0.06 -0.02 -0.16 -0.04 0.93 0.65 1ag1O1 ILE 172 HD13 -0.23 0.00 -0.21 -0.04 0.88 0.39 1ag1O1 GLY 173 H -0.04 0.19 0.13 -0.55 8.43 8.16 1ag1O1 GLY 173 HA2 -0.01 0.02 0.34 -0.51 4.01 3.85 1ag1O1 GLY 173 HA3 -0.01 0.12 0.46 -0.51 4.01 4.08 1ag1O1 THR 174 H -0.01 0.01 -0.55 -0.55 8.28 7.18 1ag1O1 THR 174 HA 0.02 0.28 0.90 -0.75 4.39 4.84 1ag1O1 THR 174 HB 0.06 -0.03 0.12 -0.04 4.32 4.44 1ag1O1 THR 174 HG23 0.04 0.01 -0.08 -0.04 1.22 1.15 1ag1O1 GLY 175 H 0.01 0.08 -0.06 -0.55 8.43 7.91 1ag1O1 GLY 175 HA2 0.02 0.02 0.30 -0.51 4.01 3.84 1ag1O1 GLY 175 HA3 0.03 0.25 0.84 -0.51 4.01 4.62 1ag1O1 LYS 176 H 0.06 -0.02 -0.32 -0.55 8.42 7.59 1ag1O1 LYS 176 HA 0.10 0.14 0.49 -0.75 4.32 4.30 1ag1O1 LYS 176 HB2 0.15 0.06 0.03 -0.04 1.87 2.06 1ag1O1 LYS 176 HB3 0.30 -0.04 -0.05 -0.04 1.79 1.95 1ag1O1 LYS 176 HG2 0.13 0.05 -0.05 -0.04 1.46 1.54 1ag1O1 LYS 176 HG3 0.14 0.06 -0.08 -0.04 1.46 1.54 1ag1O1 LYS 176 HD2 0.31 -0.03 -0.07 -0.04 1.69 1.86 1ag1O1 LYS 176 HD3 0.34 -0.03 -0.05 -0.04 1.68 1.90 1ag1O1 LYS 176 HE2 0.10 0.03 -0.02 -0.04 2.99 3.06 1ag1O1 LYS 176 HE3 0.09 0.02 -0.02 -0.04 2.99 3.04 1ag1O1 VAL 177 H 0.16 0.24 0.14 -0.55 8.24 8.23 1ag1O1 VAL 177 HA 0.01 0.21 1.01 -0.75 4.13 4.61 1ag1O1 VAL 177 HB 0.09 -0.04 -0.04 -0.04 2.12 2.09 1ag1O1 VAL 177 HG13 0.04 0.05 -0.04 -0.04 0.97 0.98 1ag1O1 VAL 177 HG23 0.05 0.03 -0.09 -0.04 0.95 0.90 1ag1O1 ALA 178 H -0.00 0.20 0.17 -0.55 8.40 8.21 1ag1O1 ALA 178 HA 0.47 0.09 0.73 -0.75 4.34 4.88 1ag1O1 ALA 178 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 1ag1O1 THR 179 H 0.20 0.08 0.20 -0.55 8.28 8.21 1ag1O1 THR 179 HA 0.04 0.27 0.76 -0.75 4.39 4.71 1ag1O1 THR 179 HB 0.03 0.07 0.15 -0.04 4.32 4.53 1ag1O1 THR 179 HG23 0.07 0.05 -0.02 -0.04 1.22 1.28 1ag1O1 PRO 180 HA -0.12 0.10 0.47 -0.51 4.44 4.37 1ag1O1 PRO 180 HB2 -0.04 0.02 0.08 -0.04 2.28 2.30 1ag1O1 PRO 180 HB3 -0.07 0.22 0.09 -0.04 2.02 2.22 1ag1O1 PRO 180 HG2 -0.02 0.09 0.06 -0.04 2.03 2.11 1ag1O1 PRO 180 HG3 -0.04 0.10 -0.03 -0.04 2.03 2.02 1ag1O1 PRO 180 HD2 0.00 0.11 0.24 -0.04 3.68 3.99 1ag1O1 PRO 180 HD3 -0.01 0.21 0.14 -0.04 3.65 3.95 1ag1O1 GLN 181 H -0.01 0.17 -0.07 -0.55 8.47 8.02 1ag1O1 GLN 181 HA -0.03 0.14 0.40 -0.75 4.36 4.12 1ag1O1 GLN 181 HB2 0.01 -0.02 0.01 -0.04 2.15 2.11 1ag1O1 GLN 181 HB3 -0.01 0.07 0.07 -0.04 2.02 2.12 1ag1O1 GLN 181 HG2 -0.00 0.06 0.04 -0.04 2.40 2.46 1ag1O1 GLN 181 HG3 -0.01 0.08 0.04 -0.04 2.39 2.46 1ag1O1 GLN 181 HE21 -0.01 0.06 0.08 -0.04 6.97 7.07 1ag1O1 GLN 181 HE22 -0.02 0.08 0.02 -0.04 7.69 7.72 1ag1O1 GLN 182 H 0.05 0.10 -0.44 -0.55 8.47 7.63 1ag1O1 GLN 182 HA 0.05 0.10 0.49 -0.75 4.36 4.24 1ag1O1 GLN 182 HB2 0.23 0.13 0.17 -0.04 2.15 2.64 1ag1O1 GLN 182 HB3 0.34 -0.02 -0.00 -0.04 2.02 2.29 1ag1O1 GLN 182 HG2 0.03 0.06 0.02 -0.04 2.40 2.47 1ag1O1 GLN 182 HG3 0.07 -0.05 -0.00 -0.04 2.39 2.37 1ag1O1 GLN 182 HE21 0.10 0.08 0.04 -0.04 6.97 7.15 1ag1O1 GLN 182 HE22 -0.05 0.03 0.01 -0.04 7.69 7.63 1ag1O1 ALA 183 H 0.01 0.41 -0.09 -0.55 8.40 8.19 1ag1O1 ALA 183 HA 0.23 -0.03 0.43 -0.75 4.34 4.22 1ag1O1 ALA 183 HB3 -0.39 0.04 0.09 -0.04 1.41 1.12 1ag1O1 GLN 184 H -0.10 0.60 -0.07 -0.55 8.47 8.36 1ag1O1 GLN 184 HA -0.14 0.05 0.29 -0.75 4.36 3.80 1ag1O1 GLN 184 HB2 -0.11 0.04 0.08 -0.04 2.15 2.11 1ag1O1 GLN 184 HB3 -0.06 0.06 0.17 -0.04 2.02 2.15 1ag1O1 GLN 184 HG2 -0.05 0.01 -0.00 -0.04 2.40 2.32 1ag1O1 GLN 184 HG3 -0.04 0.02 -0.25 -0.04 2.39 2.08 1ag1O1 GLN 184 HE21 -0.01 0.07 0.00 -0.04 6.97 6.99 1ag1O1 GLN 184 HE22 -0.02 0.03 -0.05 -0.04 7.69 7.61 1ag1O1 GLU 185 H -0.02 0.41 -0.27 -0.55 8.60 8.18 1ag1O1 GLU 185 HA -0.02 0.05 0.42 -0.75 4.29 3.99 1ag1O1 GLU 185 HB2 -0.01 0.03 0.12 -0.04 2.09 2.18 1ag1O1 GLU 185 HB3 -0.02 -0.05 0.02 -0.04 1.99 1.89 1ag1O1 GLU 185 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 1ag1O1 GLU 185 HG3 -0.01 0.43 0.14 -0.04 2.34 2.85 1ag1O1 ALA 186 H -0.04 0.49 -0.16 -0.55 8.40 8.14 1ag1O1 ALA 186 HA -0.15 -0.03 0.48 -0.75 4.34 3.89 1ag1O1 ALA 186 HB3 -0.73 -0.01 0.09 -0.04 1.41 0.71 1ag1O1 HIS 187 H 0.12 0.69 -0.13 -0.55 8.41 8.54 1ag1O1 HIS 187 HA -0.06 -0.02 0.36 -0.75 4.63 4.16 1ag1O1 HIS 187 HB2 -0.02 -0.04 -0.01 -0.04 3.26 3.15 1ag1O1 HIS 187 HB3 0.00 0.19 -0.03 -0.04 3.20 3.32 1ag1O1 HIS 187 HD2 -0.05 -0.05 -0.02 -0.04 6.97 6.80 1ag1O1 HIS 187 HE1 0.20 -0.06 -0.44 -0.04 7.75 7.41 1ag1O1 ALA 188 H 0.04 0.69 -0.05 -0.55 8.40 8.54 1ag1O1 ALA 188 HA 0.03 0.09 0.50 -0.75 4.34 4.21 1ag1O1 ALA 188 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1ag1O1 LEU 189 H 0.00 0.46 -0.27 -0.55 8.37 8.01 1ag1O1 LEU 189 HA 0.03 0.00 0.36 -0.75 4.35 3.99 1ag1O1 LEU 189 HB2 -0.01 0.04 0.13 -0.04 1.64 1.76 1ag1O1 LEU 189 HB3 -0.02 0.17 0.18 -0.04 1.64 1.93 1ag1O1 LEU 189 HG 0.04 0.00 -0.15 -0.04 1.64 1.49 1ag1O1 LEU 189 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 1ag1O1 LEU 189 HD23 -0.01 -0.04 -0.02 -0.04 0.89 0.79 1ag1O1 ILE 190 H 0.01 0.43 -0.21 -0.55 8.25 7.92 1ag1O1 ILE 190 HA 0.08 -0.06 0.30 -0.75 4.18 3.74 1ag1O1 ILE 190 HB -0.00 0.19 0.12 -0.04 1.89 2.16 1ag1O1 ILE 190 HG12 0.01 -0.08 -0.05 -0.04 1.49 1.32 1ag1O1 ILE 190 HG13 -0.02 -0.02 0.02 -0.04 1.21 1.15 1ag1O1 ILE 190 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.78 1ag1O1 ILE 190 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.67 1ag1O1 ARG 191 H 0.04 0.60 -0.04 -0.55 8.46 8.51 1ag1O1 ARG 191 HA 0.04 0.02 0.42 -0.75 4.34 4.06 1ag1O1 ARG 191 HB2 0.03 0.11 0.15 -0.04 1.90 2.15 1ag1O1 ARG 191 HB3 0.02 -0.00 0.10 -0.04 1.80 1.87 1ag1O1 ARG 191 HG2 -0.01 -0.14 -0.08 -0.04 1.67 1.40 1ag1O1 ARG 191 HG3 -0.00 0.02 0.11 -0.04 1.67 1.75 1ag1O1 ARG 191 HD2 -0.00 -0.08 -0.05 -0.04 3.22 3.05 1ag1O1 ARG 191 HD3 -0.00 0.20 -0.09 -0.04 3.22 3.29 1ag1O1 SER 192 H 0.05 0.74 -0.16 -0.55 8.46 8.54 1ag1O1 SER 192 HA -0.01 -0.00 0.28 -0.75 4.49 4.01 1ag1O1 SER 192 HB2 0.04 -0.04 -0.14 -0.04 3.95 3.77 1ag1O1 SER 192 HB3 0.00 -0.06 0.05 -0.04 3.93 3.88 1ag1O1 TRP 193 H 0.23 0.46 -0.23 -0.55 7.97 7.88 1ag1O1 TRP 193 HA -0.03 0.04 0.51 -0.75 4.62 4.39 1ag1O1 TRP 193 HB2 -0.01 -0.00 0.10 -0.04 3.23 3.28 1ag1O1 TRP 193 HB3 -0.01 0.10 0.13 -0.04 3.23 3.40 1ag1O1 TRP 193 HD1 -0.00 -0.02 0.01 -0.04 7.22 7.17 1ag1O1 TRP 193 HE1 0.01 -0.01 -0.01 -0.04 10.20 10.15 1ag1O1 TRP 193 HE3 -0.04 0.08 -0.39 -0.04 7.59 7.20 1ag1O1 TRP 193 HZ2 0.04 0.01 -0.02 -0.04 7.44 7.43 1ag1O1 TRP 193 HZ3 0.11 0.03 -0.13 -0.04 7.13 7.10 1ag1O1 TRP 193 HH2 0.12 0.06 -0.09 -0.04 7.19 7.24 1ag1O1 VAL 194 H 0.22 0.64 -0.01 -0.55 8.24 8.54 1ag1O1 VAL 194 HA -0.04 -0.01 0.39 -0.75 4.13 3.72 1ag1O1 VAL 194 HB -0.08 0.15 0.15 -0.04 2.12 2.30 1ag1O1 VAL 194 HG13 -0.56 -0.01 -0.15 -0.04 0.97 0.21 1ag1O1 VAL 194 HG23 0.05 0.03 -0.03 -0.04 0.95 0.96 1ag1O1 SER 195 H -0.08 0.84 0.02 -0.55 8.46 8.70 1ag1O1 SER 195 HA -0.15 -0.01 0.13 -0.75 4.49 3.71 1ag1O1 SER 195 HB2 -0.07 0.07 0.04 -0.04 3.95 3.95 1ag1O1 SER 195 HB3 -0.07 0.04 0.06 -0.04 3.93 3.92 1ag1O1 SER 196 H -0.22 0.28 -0.79 -0.55 8.46 7.19 1ag1O1 SER 196 HA -0.19 0.07 0.67 -0.75 4.49 4.29 1ag1O1 SER 196 HB2 -0.14 -0.10 0.03 -0.04 3.95 3.70 1ag1O1 SER 196 HB3 -0.23 0.34 0.25 -0.04 3.93 4.24 1ag1O1 LYS 197 H -0.70 0.55 0.10 -0.55 8.42 7.82 1ag1O1 LYS 197 HA -0.42 0.09 0.70 -0.75 4.32 3.94 1ag1O1 LYS 197 HB2 -1.55 -0.02 0.06 -0.04 1.87 0.32 1ag1O1 LYS 197 HB3 -0.62 -0.04 0.04 -0.04 1.79 1.12 1ag1O1 LYS 197 HG2 -1.56 0.08 0.06 -0.04 1.46 -0.00 1ag1O1 LYS 197 HG3 -2.54 -0.08 0.00 -0.04 1.46 -1.20 1ag1O1 LYS 197 HD2 -0.40 0.07 -0.05 -0.04 1.69 1.27 1ag1O1 LYS 197 HD3 -0.40 -0.05 -0.04 -0.04 1.68 1.15 1ag1O1 LYS 197 HE2 0.07 -0.05 -0.01 -0.04 2.99 2.95 1ag1O1 LYS 197 HE3 -0.15 0.03 0.00 -0.04 2.99 2.83 1ag1O1 ILE 198 H -0.45 0.57 0.14 -0.55 8.25 7.96 1ag1O1 ILE 198 HA -0.20 0.15 0.90 -0.75 4.18 4.28 1ag1O1 ILE 198 HB -0.55 -0.05 0.17 -0.04 1.89 1.42 1ag1O1 ILE 198 HG12 -0.42 0.01 0.13 -0.04 1.49 1.17 1ag1O1 ILE 198 HG13 -0.94 -0.02 -0.01 -0.04 1.21 0.20 1ag1O1 ILE 198 HG23 -0.49 -0.02 -0.04 -0.04 0.93 0.34 1ag1O1 ILE 198 HD13 0.15 -0.00 -0.22 -0.04 0.88 0.76 1ag1O1 GLY 199 H -0.27 0.33 0.09 -0.55 8.43 8.03 1ag1O1 GLY 199 HA2 -0.14 0.19 0.40 -0.51 4.01 3.95 1ag1O1 GLY 199 HA3 -0.13 -0.02 0.37 -0.51 4.01 3.72 1ag1O1 ALA 200 H -0.09 0.23 0.19 -0.55 8.40 8.19 1ag1O1 ALA 200 HA -0.09 0.09 0.46 -0.75 4.34 4.05 1ag1O1 ALA 200 HB3 -0.06 0.03 0.09 -0.04 1.41 1.44 1ag1O1 ASP 201 H -0.07 0.02 -0.29 -0.55 8.40 7.51 1ag1O1 ASP 201 HA -0.03 0.18 0.51 -0.75 4.63 4.54 1ag1O1 ASP 201 HB2 -0.02 0.08 -0.08 -0.04 2.71 2.65 1ag1O1 ASP 201 HB3 -0.03 0.03 0.02 -0.04 2.70 2.68 1ag1O1 VAL 202 H -0.10 0.00 -0.26 -0.55 8.24 7.33 1ag1O1 VAL 202 HA -0.04 0.14 0.41 -0.75 4.13 3.89 1ag1O1 VAL 202 HB -0.26 0.00 0.09 -0.04 2.12 1.91 1ag1O1 VAL 202 HG13 -0.53 0.02 -0.11 -0.04 0.97 0.30 1ag1O1 VAL 202 HG23 -0.07 -0.00 -0.05 -0.04 0.95 0.79 1ag1O1 ALA 203 H -0.15 0.55 -0.10 -0.55 8.40 8.15 1ag1O1 ALA 203 HA -0.10 -0.01 0.26 -0.75 4.34 3.73 1ag1O1 ALA 203 HB3 -0.09 -0.02 0.06 -0.04 1.41 1.32 1ag1O1 GLY 204 H -0.04 0.37 -0.27 -0.55 8.43 7.95 1ag1O1 GLY 204 HA2 -0.01 0.06 0.44 -0.51 4.01 3.98 1ag1O1 GLY 204 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.77 1ag1O1 GLU 205 H -0.01 0.33 -0.45 -0.55 8.60 7.94 1ag1O1 GLU 205 HA 0.03 0.09 0.75 -0.75 4.29 4.40 1ag1O1 GLU 205 HB2 0.02 0.15 0.19 -0.04 2.09 2.40 1ag1O1 GLU 205 HB3 0.05 -0.04 -0.02 -0.04 1.99 1.93 1ag1O1 GLU 205 HG2 0.03 -0.03 0.03 -0.04 2.34 2.33 1ag1O1 GLU 205 HG3 0.02 -0.03 -0.05 -0.04 2.34 2.23 1ag1O1 LEU 206 H 0.02 0.29 -0.04 -0.55 8.37 8.09 1ag1O1 LEU 206 HA 0.12 0.05 0.40 -0.75 4.35 4.16 1ag1O1 LEU 206 HB2 0.04 -0.08 -0.01 -0.04 1.64 1.55 1ag1O1 LEU 206 HB3 0.04 0.04 0.03 -0.04 1.64 1.71 1ag1O1 LEU 206 HG 0.13 0.13 -0.37 -0.04 1.64 1.49 1ag1O1 LEU 206 HD13 0.37 -0.00 -0.05 -0.04 0.93 1.20 1ag1O1 LEU 206 HD23 0.12 -0.06 -0.14 -0.04 0.89 0.77 1ag1O1 ARG 207 H 0.12 0.18 0.26 -0.55 8.46 8.46 1ag1O1 ARG 207 HA 0.08 0.26 0.80 -0.75 4.34 4.73 1ag1O1 ARG 207 HB2 0.12 -0.08 0.15 -0.04 1.90 2.05 1ag1O1 ARG 207 HB3 0.10 -0.06 -0.12 -0.04 1.80 1.68 1ag1O1 ARG 207 HG2 0.10 0.12 0.02 -0.04 1.67 1.87 1ag1O1 ARG 207 HG3 0.08 0.08 -0.04 -0.04 1.67 1.75 1ag1O1 ARG 207 HD2 0.09 0.16 0.04 -0.04 3.22 3.46 1ag1O1 ARG 207 HD3 0.11 -0.08 0.08 -0.04 3.22 3.29 1ag1O1 ILE 208 H 0.09 0.36 0.13 -0.55 8.25 8.27 1ag1O1 ILE 208 HA 0.04 0.29 0.86 -0.75 4.18 4.61 1ag1O1 ILE 208 HB 0.06 0.18 0.19 -0.04 1.89 2.28 1ag1O1 ILE 208 HG12 0.04 -0.08 -0.12 -0.04 1.49 1.29 1ag1O1 ILE 208 HG13 0.06 0.08 -0.48 -0.04 1.21 0.82 1ag1O1 ILE 208 HG23 -0.46 -0.06 -0.10 -0.04 0.93 0.27 1ag1O1 ILE 208 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 1ag1O1 LEU 209 H 0.08 0.78 0.37 -0.55 8.37 9.05 1ag1O1 LEU 209 HA 0.16 0.24 0.69 -0.75 4.35 4.68 1ag1O1 LEU 209 HB2 0.11 -0.14 -0.12 -0.04 1.64 1.45 1ag1O1 LEU 209 HB3 0.13 -0.06 -0.45 -0.04 1.64 1.22 1ag1O1 LEU 209 HG 0.10 0.08 -0.32 -0.04 1.64 1.46 1ag1O1 LEU 209 HD13 0.11 0.00 -0.33 -0.04 0.93 0.68 1ag1O1 LEU 209 HD23 0.05 0.02 -0.41 -0.04 0.89 0.51 1ag1O1 TYR 210 H 0.34 0.71 0.38 -0.55 8.29 9.18 1ag1O1 TYR 210 HA 0.50 0.09 0.68 -0.75 4.56 5.08 1ag1O1 TYR 210 HB2 0.20 0.08 0.11 -0.04 3.06 3.40 1ag1O1 TYR 210 HB3 0.43 0.06 0.18 -0.04 2.98 3.61 1ag1O1 TYR 210 HD2 0.37 0.09 -0.04 -0.04 7.15 7.52 1ag1O1 TYR 210 HE2 0.14 0.06 -0.12 -0.04 6.85 6.89 1ag1O1 GLY 211 H -0.14 0.70 0.34 -0.55 8.43 8.78 1ag1O1 GLY 211 HA2 -0.07 0.31 0.95 -0.51 4.01 4.69 1ag1O1 GLY 211 HA3 -0.15 -0.06 0.26 -0.51 4.01 3.55 1ag1O1 GLY 212 H -1.64 0.05 -0.24 -0.55 8.43 6.06 1ag1O1 GLY 212 HA2 -0.37 0.16 0.72 -0.51 4.01 4.00 1ag1O1 GLY 212 HA3 -0.67 -0.05 0.36 -0.51 4.01 3.15 1ag1O1 SER 213 H -0.06 0.12 0.12 -0.55 8.46 8.10 1ag1O1 SER 213 HA -0.02 0.03 0.58 -0.75 4.49 4.32 1ag1O1 SER 213 HB2 -0.02 0.02 0.20 -0.04 3.95 4.11 1ag1O1 SER 213 HB3 0.01 0.00 0.00 -0.04 3.93 3.91 1ag1O1 VAL 214 H 0.00 0.16 0.22 -0.55 8.24 8.07 1ag1O1 VAL 214 HA -0.01 0.15 1.02 -0.75 4.13 4.54 1ag1O1 VAL 214 HB -0.13 0.06 -0.06 -0.04 2.12 1.94 1ag1O1 VAL 214 HG13 0.09 0.00 -0.36 -0.04 0.97 0.66 1ag1O1 VAL 214 HG23 -0.46 0.02 -0.21 -0.04 0.95 0.26 1ag1O1 ASN 215 H -0.06 0.11 0.13 -0.55 8.53 8.16 1ag1O1 ASN 215 HA -0.01 0.31 1.05 -0.75 4.76 5.36 1ag1O1 ASN 215 HB2 -0.00 -0.01 0.16 -0.04 2.88 2.98 1ag1O1 ASN 215 HB3 -0.00 0.09 -0.16 -0.04 2.79 2.68 1ag1O1 ASN 215 HD21 -0.00 0.09 -0.02 -0.04 7.03 7.05 1ag1O1 ASN 215 HD22 0.00 0.06 -0.12 -0.04 7.74 7.63 1ag1O1 GLY 216 H -0.01 0.18 0.13 -0.55 8.43 8.18 1ag1O1 GLY 216 HA2 -0.05 0.16 0.31 -0.51 4.01 3.92 1ag1O1 GLY 216 HA3 -0.01 0.07 0.31 -0.51 4.01 3.87 1ag1O1 LYS 217 H -0.02 -0.06 -0.32 -0.55 8.42 7.47 1ag1O1 LYS 217 HA -0.01 0.36 0.95 -0.75 4.32 4.86 1ag1O1 LYS 217 HB2 -0.00 -0.04 0.05 -0.04 1.87 1.83 1ag1O1 LYS 217 HB3 -0.00 0.06 0.04 -0.04 1.79 1.85 1ag1O1 LYS 217 HG2 0.00 0.05 -0.02 -0.04 1.46 1.45 1ag1O1 LYS 217 HG3 -0.00 0.10 -0.07 -0.04 1.46 1.44 1ag1O1 LYS 217 HD2 -0.00 -0.28 -0.08 -0.04 1.69 1.28 1ag1O1 LYS 217 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 1ag1O1 LYS 217 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 1ag1O1 LYS 217 HE3 0.00 0.09 -0.07 -0.04 2.99 2.97 1ag1O1 ASN 218 H -0.03 -0.04 -0.06 -0.55 8.53 7.85 1ag1O1 ASN 218 HA -0.01 0.28 0.82 -0.75 4.76 5.10 1ag1O1 ASN 218 HB2 -0.01 0.04 0.12 -0.04 2.88 3.00 1ag1O1 ASN 218 HB3 -0.00 -0.00 0.05 -0.04 2.79 2.79 1ag1O1 ASN 218 HD21 0.04 0.40 0.22 -0.04 7.03 7.65 1ag1O1 ASN 218 HD22 0.03 0.01 0.05 -0.04 7.74 7.78 1ag1O1 ALA 219 H -0.09 0.26 -0.32 -0.55 8.40 7.70 1ag1O1 ALA 219 HA -0.25 0.02 0.42 -0.75 4.34 3.77 1ag1O1 ALA 219 HB3 -0.28 0.06 -0.02 -0.04 1.41 1.13 1ag1O1 ARG 220 H 0.02 0.18 -0.08 -0.55 8.46 8.02 1ag1O1 ARG 220 HA 0.16 0.32 0.46 -0.75 4.34 4.53 1ag1O1 ARG 220 HB2 0.03 -0.06 0.07 -0.04 1.90 1.90 1ag1O1 ARG 220 HB3 0.05 0.07 -0.00 -0.04 1.80 1.88 1ag1O1 ARG 220 HG2 0.03 0.10 0.05 -0.04 1.67 1.81 1ag1O1 ARG 220 HG3 0.01 -0.06 0.07 -0.04 1.67 1.66 1ag1O1 ARG 220 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 1ag1O1 ARG 220 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1ag1O1 THR 221 H 0.03 0.13 -0.16 -0.55 8.28 7.73 1ag1O1 THR 221 HA 0.02 0.11 0.42 -0.75 4.39 4.19 1ag1O1 THR 221 HB 0.00 -0.01 0.11 -0.04 4.32 4.38 1ag1O1 THR 221 HG23 0.01 0.00 0.06 -0.04 1.22 1.25 1ag1O1 LEU 222 H 0.09 0.23 -0.48 -0.55 8.37 7.67 1ag1O1 LEU 222 HA -0.02 -0.05 0.56 -0.75 4.35 4.09 1ag1O1 LEU 222 HB2 0.16 0.12 0.17 -0.04 1.64 2.05 1ag1O1 LEU 222 HB3 0.33 0.00 -0.04 -0.04 1.64 1.89 1ag1O1 LEU 222 HG -0.06 -0.03 -0.02 -0.04 1.64 1.49 1ag1O1 LEU 222 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 1ag1O1 LEU 222 HD23 -0.44 -0.03 -0.01 -0.04 0.89 0.37 1ag1O1 TYR 223 H 0.37 0.52 0.10 -0.55 8.29 8.73 1ag1O1 TYR 223 HA -0.01 -0.01 0.40 -0.75 4.56 4.19 1ag1O1 TYR 223 HB2 0.27 -0.07 0.10 -0.04 3.06 3.33 1ag1O1 TYR 223 HB3 0.08 0.02 0.16 -0.04 2.98 3.19 1ag1O1 TYR 223 HD2 -0.18 -0.13 -0.10 -0.04 7.15 6.70 1ag1O1 TYR 223 HE2 -0.10 -0.09 -0.14 -0.04 6.85 6.48 1ag1O1 GLN 224 H 0.06 0.28 -0.52 -0.55 8.47 7.75 1ag1O1 GLN 224 HA -0.09 0.10 0.38 -0.75 4.36 4.00 1ag1O1 GLN 224 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.13 1ag1O1 GLN 224 HB3 0.03 0.18 0.10 -0.04 2.02 2.28 1ag1O1 GLN 224 HG2 -0.02 0.09 -0.06 -0.04 2.40 2.37 1ag1O1 GLN 224 HG3 -0.03 -0.07 -0.03 -0.04 2.39 2.23 1ag1O1 GLN 224 HE21 -0.00 -0.08 0.01 -0.04 6.97 6.86 1ag1O1 GLN 224 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 1ag1O1 GLN 225 H -0.11 0.39 -0.50 -0.55 8.47 7.71 1ag1O1 GLN 225 HA -0.09 -0.06 0.60 -0.75 4.36 4.06 1ag1O1 GLN 225 HB2 -0.15 0.20 0.15 -0.04 2.15 2.31 1ag1O1 GLN 225 HB3 -0.12 -0.17 0.03 -0.04 2.02 1.72 1ag1O1 GLN 225 HG2 -0.07 0.23 0.09 -0.04 2.40 2.61 1ag1O1 GLN 225 HG3 -0.11 -0.13 0.07 -0.04 2.39 2.18 1ag1O1 GLN 225 HE21 -0.04 -0.04 -0.06 -0.04 6.97 6.79 1ag1O1 GLN 225 HE22 -0.04 0.14 -0.06 -0.04 7.69 7.69 1ag1O1 ARG 226 H -0.08 0.04 0.19 -0.55 8.46 8.06 1ag1O1 ARG 226 HA -0.10 0.18 0.36 -0.75 4.34 4.03 1ag1O1 ARG 226 HB2 -0.05 -0.03 0.18 -0.04 1.90 1.95 1ag1O1 ARG 226 HB3 -0.05 -0.15 0.11 -0.04 1.80 1.67 1ag1O1 ARG 226 HG2 -0.04 0.10 -0.13 -0.04 1.67 1.57 1ag1O1 ARG 226 HG3 -0.04 0.05 0.04 -0.04 1.67 1.68 1ag1O1 ARG 226 HD2 -0.03 -0.02 0.01 -0.04 3.22 3.14 1ag1O1 ARG 226 HD3 -0.03 -0.10 -0.00 -0.04 3.22 3.05 1ag1O1 ASP 227 H -0.05 -0.06 -0.14 -0.55 8.40 7.60 1ag1O1 ASP 227 HA -0.00 0.40 0.98 -0.75 4.63 5.24 1ag1O1 ASP 227 HB2 0.07 -0.15 -0.05 -0.04 2.71 2.53 1ag1O1 ASP 227 HB3 0.09 0.05 0.08 -0.04 2.70 2.87 1ag1O1 VAL 228 H -0.14 0.61 -0.44 -0.55 8.24 7.72 1ag1O1 VAL 228 HA 0.07 0.05 0.91 -0.75 4.13 4.41 1ag1O1 VAL 228 HB -0.21 0.34 0.19 -0.04 2.12 2.39 1ag1O1 VAL 228 HG13 -0.03 -0.07 -0.07 -0.04 0.97 0.75 1ag1O1 VAL 228 HG23 -0.39 -0.09 -0.10 -0.04 0.95 0.33 1ag1O1 ASN 229 H 0.11 0.54 0.34 -0.55 8.53 8.97 1ag1O1 ASN 229 HA 0.13 0.34 1.06 -0.75 4.76 5.54 1ag1O1 ASN 229 HB2 0.09 -0.16 -0.00 -0.04 2.88 2.77 1ag1O1 ASN 229 HB3 0.09 0.08 0.15 -0.04 2.79 3.07 1ag1O1 ASN 229 HD21 0.02 0.04 -0.07 -0.04 7.03 6.98 1ag1O1 ASN 229 HD22 0.05 0.07 -0.05 -0.04 7.74 7.77 1ag1O1 GLY 230 H -0.18 0.14 0.07 -0.55 8.43 7.92 1ag1O1 GLY 230 HA2 -0.59 0.01 0.31 -0.51 4.01 3.23 1ag1O1 GLY 230 HA3 -0.15 0.42 1.02 -0.51 4.01 4.79 1ag1O1 PHE 231 H 0.00 0.39 0.37 -0.55 8.34 8.56 1ag1O1 PHE 231 HA 0.17 0.20 0.91 -0.75 4.62 5.15 1ag1O1 PHE 231 HB2 0.06 -0.03 -0.02 -0.04 3.15 3.11 1ag1O1 PHE 231 HB3 0.11 -0.02 -0.13 -0.04 3.06 2.98 1ag1O1 PHE 231 HD2 0.12 0.04 -0.08 -0.04 7.28 7.32 1ag1O1 PHE 231 HE2 0.05 0.04 -0.16 -0.04 7.38 7.27 1ag1O1 PHE 231 HZ 0.16 0.25 0.01 -0.04 7.32 7.70 1ag1O1 LEU 232 H 0.22 0.65 0.11 -0.55 8.37 8.80 1ag1O1 LEU 232 HA 0.12 0.16 0.70 -0.75 4.35 4.58 1ag1O1 LEU 232 HB2 0.10 0.03 -0.14 -0.04 1.64 1.59 1ag1O1 LEU 232 HB3 0.06 -0.05 0.05 -0.04 1.64 1.66 1ag1O1 LEU 232 HG 0.09 -0.01 -0.24 -0.04 1.64 1.44 1ag1O1 LEU 232 HD13 0.07 0.02 -0.14 -0.04 0.93 0.84 1ag1O1 LEU 232 HD23 0.11 -0.02 -0.12 -0.04 0.89 0.81 1ag1O1 VAL 233 H 0.16 0.82 0.21 -0.55 8.24 8.88 1ag1O1 VAL 233 HA 0.09 0.10 0.87 -0.75 4.13 4.43 1ag1O1 VAL 233 HB 0.22 -0.00 0.04 -0.04 2.12 2.34 1ag1O1 VAL 233 HG13 0.13 -0.05 -0.17 -0.04 0.97 0.84 1ag1O1 VAL 233 HG23 0.25 0.06 -0.21 -0.04 0.95 1.01 1ag1O1 GLY 234 H 0.05 0.13 0.12 -0.55 8.43 8.18 1ag1O1 GLY 234 HA2 0.06 0.29 0.66 -0.51 4.01 4.51 1ag1O1 GLY 234 HA3 0.05 -0.07 0.43 -0.51 4.01 3.91 1ag1O1 GLY 235 H 0.04 0.12 0.14 -0.55 8.43 8.18 1ag1O1 GLY 235 HA2 0.04 0.11 0.31 -0.51 4.01 3.96 1ag1O1 GLY 235 HA3 0.04 0.05 0.31 -0.51 4.01 3.90 1ag1O1 ALA 236 H 0.07 0.10 -0.13 -0.55 8.40 7.90 1ag1O1 ALA 236 HA 0.08 0.09 0.37 -0.75 4.34 4.12 1ag1O1 ALA 236 HB3 0.09 0.01 0.03 -0.04 1.41 1.50 1ag1O1 SER 237 H 0.13 0.49 -0.58 -0.55 8.46 7.95 1ag1O1 SER 237 HA 0.11 0.07 0.46 -0.75 4.49 4.37 1ag1O1 SER 237 HB2 -0.13 -0.05 -0.03 -0.04 3.95 3.70 1ag1O1 SER 237 HB3 -0.02 -0.07 0.02 -0.04 3.93 3.82 1ag1O1 LEU 238 H 0.10 0.37 -0.26 -0.55 8.37 8.03 1ag1O1 LEU 238 HA -0.15 0.09 0.45 -0.75 4.35 3.99 1ag1O1 LEU 238 HB2 -0.03 0.14 0.06 -0.04 1.64 1.77 1ag1O1 LEU 238 HB3 -0.14 -0.06 0.15 -0.04 1.64 1.55 1ag1O1 LEU 238 HG -0.20 -0.09 -0.01 -0.04 1.64 1.30 1ag1O1 LEU 238 HD13 -0.71 0.01 -0.10 -0.04 0.93 0.09 1ag1O1 LEU 238 HD23 0.01 0.04 -0.05 -0.04 0.89 0.85 1ag1O1 LYS 239 H 0.15 0.37 -0.70 -0.55 8.42 7.68 1ag1O1 LYS 239 HA 0.02 0.27 0.95 -0.75 4.32 4.81 1ag1O1 LYS 239 HB2 0.10 -0.12 0.00 -0.04 1.87 1.81 1ag1O1 LYS 239 HB3 0.05 0.01 0.10 -0.04 1.79 1.91 1ag1O1 LYS 239 HG2 0.01 0.08 -0.18 -0.04 1.46 1.33 1ag1O1 LYS 239 HG3 0.05 0.03 -0.31 -0.04 1.46 1.18 1ag1O1 LYS 239 HD2 0.05 -0.08 -0.11 -0.04 1.69 1.51 1ag1O1 LYS 239 HD3 0.05 -0.07 -0.02 -0.04 1.68 1.59 1ag1O1 LYS 239 HE2 0.01 0.05 -0.05 -0.04 2.99 2.96 1ag1O1 LYS 239 HE3 0.02 0.00 -0.10 -0.04 2.99 2.86 1ag1O1 PRO 240 HA 0.24 0.15 0.32 -0.51 4.44 4.63 1ag1O1 PRO 240 HB2 0.08 0.01 -0.05 -0.04 2.28 2.28 1ag1O1 PRO 240 HB3 0.09 0.09 0.12 -0.04 2.02 2.28 1ag1O1 PRO 240 HG2 0.04 0.02 0.08 -0.04 2.03 2.12 1ag1O1 PRO 240 HG3 0.03 0.09 0.08 -0.04 2.03 2.18 1ag1O1 PRO 240 HD2 0.03 0.09 0.24 -0.04 3.68 4.00 1ag1O1 PRO 240 HD3 0.01 0.19 0.13 -0.04 3.65 3.94 1ag1O1 GLU 241 H 0.12 0.06 -0.74 -0.55 8.60 7.49 1ag1O1 GLU 241 HA 0.07 0.05 0.40 -0.75 4.29 4.05 1ag1O1 GLU 241 HB2 0.06 0.02 0.06 -0.04 2.09 2.19 1ag1O1 GLU 241 HB3 0.10 0.13 0.01 -0.04 1.99 2.18 1ag1O1 GLU 241 HG2 0.04 0.04 -0.08 -0.04 2.34 2.30 1ag1O1 GLU 241 HG3 0.03 0.02 0.13 -0.04 2.34 2.48 1ag1O1 PHE 242 H 0.34 0.73 -0.29 -0.55 8.34 8.57 1ag1O1 PHE 242 HA 0.03 -0.03 0.32 -0.75 4.62 4.18 1ag1O1 PHE 242 HB2 0.19 0.14 0.13 -0.04 3.15 3.58 1ag1O1 PHE 242 HB3 0.20 0.06 0.01 -0.04 3.06 3.29 1ag1O1 PHE 242 HD2 -0.37 -0.03 -0.18 -0.04 7.28 6.67 1ag1O1 PHE 242 HE2 -0.12 0.03 -0.26 -0.04 7.38 6.98 1ag1O1 PHE 242 HZ -0.14 0.16 -0.31 -0.04 7.32 6.98 1ag1O1 VAL 243 H 0.19 0.50 -0.31 -0.55 8.24 8.07 1ag1O1 VAL 243 HA -0.09 0.09 0.40 -0.75 4.13 3.77 1ag1O1 VAL 243 HB 0.10 0.12 0.13 -0.04 2.12 2.43 1ag1O1 VAL 243 HG13 0.04 0.00 -0.06 -0.04 0.97 0.91 1ag1O1 VAL 243 HG23 0.20 0.01 -0.03 -0.04 0.95 1.09 1ag1O1 ASP 244 H 0.01 0.21 -0.17 -0.55 8.40 7.90 1ag1O1 ASP 244 HA -0.03 0.09 0.38 -0.75 4.63 4.32 1ag1O1 ASP 244 HB2 -0.02 -0.03 0.05 -0.04 2.71 2.67 1ag1O1 ASP 244 HB3 -0.02 0.04 0.09 -0.04 2.70 2.77 1ag1O1 ILE 245 H -0.13 0.29 -0.50 -0.55 8.25 7.36 1ag1O1 ILE 245 HA -0.15 -0.01 0.37 -0.75 4.18 3.64 1ag1O1 ILE 245 HB -0.35 0.16 0.03 -0.04 1.89 1.69 1ag1O1 ILE 245 HG12 -0.16 -0.02 -0.34 -0.04 1.49 0.92 1ag1O1 ILE 245 HG13 -0.06 0.20 -0.15 -0.04 1.21 1.16 1ag1O1 ILE 245 HG23 -0.21 -0.02 -0.17 -0.04 0.93 0.49 1ag1O1 ILE 245 HD13 0.02 -0.05 -0.32 -0.04 0.88 0.48 1ag1O1 ILE 246 H -0.34 0.41 -0.17 -0.55 8.25 7.60 1ag1O1 ILE 246 HA -0.25 0.07 0.35 -0.75 4.18 3.60 1ag1O1 ILE 246 HB -0.22 0.07 0.08 -0.04 1.89 1.78 1ag1O1 ILE 246 HG12 -0.60 -0.01 -0.06 -0.04 1.49 0.78 1ag1O1 ILE 246 HG13 -0.92 0.12 -0.02 -0.04 1.21 0.34 1ag1O1 ILE 246 HG23 -0.23 -0.00 -0.18 -0.04 0.93 0.48 1ag1O1 ILE 246 HD13 -0.27 -0.01 -0.10 -0.04 0.88 0.46 1ag1O1 LYS 247 H -0.09 0.37 -0.18 -0.55 8.42 7.97 1ag1O1 LYS 247 HA 0.03 0.03 0.39 -0.75 4.32 4.02 1ag1O1 LYS 247 HB2 -0.04 0.11 0.14 -0.04 1.87 2.05 1ag1O1 LYS 247 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.66 1ag1O1 LYS 247 HG2 0.00 -0.03 0.03 -0.04 1.46 1.43 1ag1O1 LYS 247 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 1ag1O1 LYS 247 HD2 0.04 -0.00 0.02 -0.04 1.69 1.71 1ag1O1 LYS 247 HD3 -0.02 0.03 0.03 -0.04 1.68 1.68 1ag1O1 LYS 247 HE2 0.03 0.09 0.05 -0.04 2.99 3.12 1ag1O1 LYS 247 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 1ag1O1 ALA 248 H -0.06 0.24 -0.62 -0.55 8.40 7.41 1ag1O1 ALA 248 HA -0.04 0.05 0.39 -0.75 4.34 3.99 1ag1O1 ALA 248 HB3 0.04 0.01 -0.05 -0.04 1.41 1.36 1ag1O1 THR 249 H -0.18 0.24 -0.98 -0.55 8.28 6.81 1ag1O1 THR 249 HA -1.40 0.18 0.70 -0.75 4.39 3.12 1ag1O1 THR 249 HB -0.54 0.03 0.07 -0.04 4.32 3.83 1ag1O1 THR 249 HG23 -0.31 -0.01 -0.17 -0.04 1.22 0.69 1ag1O1 GLN 250 H -0.32 0.32 -0.26 -0.55 8.47 7.67 1ag1O1 GLN 250 HA -0.89 0.02 0.14 -0.75 4.36 2.88 1ag1O1 GLN 250 HB2 -0.18 0.09 0.07 -0.04 2.15 2.09 1ag1O1 GLN 250 HB3 -0.15 -0.03 0.02 -0.04 2.02 1.82 1ag1O1 GLN 250 HG2 -0.47 -0.04 0.02 -0.04 2.40 1.88 1ag1O1 GLN 250 HG3 -0.36 0.07 0.10 -0.04 2.39 2.16 1ag1O1 GLN 250 HE21 -0.04 -0.04 -0.00 -0.04 6.97 6.84 1ag1O1 GLN 250 HE22 -0.09 0.04 0.01 -0.04 7.69 7.60