============================================================================= 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. TYR 5 0.840 21.684 8.682 6.686 -99.200 -91.000 TRP 9 1.040 10.825 -0.092 -0.927 -99.200 -91.000 TRP6 9 1.020 10.042 0.844 -2.961 -99.200 -91.000 PHE 14 1.000 -1.667 -4.069 -3.773 -99.200 -91.000 TRP 20 1.040 15.738 10.393 0.660 -99.200 -91.000 TRP6 20 1.020 13.856 10.422 -0.787 -99.200 -91.000 HIS 27 0.900 24.212 17.593 -0.777 -99.200 -91.000 TYR 29 0.840 18.217 14.150 -0.947 -99.200 -91.000 TRP 40 1.040 18.710 2.451 -12.516 -99.200 -91.000 TRP6 40 1.020 17.692 1.871 -10.450 -99.200 -91.000 PHE 45 1.000 12.265 14.205 -13.738 -99.200 -91.000 TYR 66 0.840 7.512 -2.606 -9.727 -99.200 -91.000 TYR 73 0.840 21.449 15.039 -9.512 -99.200 -91.000 PHE 81 1.000 38.519 19.364 -14.730 -99.200 -91.000 PHE 87 1.000 24.586 4.481 -7.747 -99.200 -91.000 PHE 93 1.000 7.050 -2.532 -1.940 -99.200 -91.000 TYR 96 0.840 2.667 -11.603 -5.144 -99.200 -91.000 PHE 109 1.000 -23.605 -2.520 13.558 -99.200 -91.000 PHE 129 1.000 -11.879 2.619 -8.180 -99.200 -91.000 PHE 136 1.000 -3.844 -8.987 -2.224 -99.200 -91.000 TYR 142 0.840 -12.171 -8.538 4.579 -99.200 -91.000 TYR 145 0.840 -10.377 -11.672 16.136 -99.200 -91.000 TYR 146 0.840 -18.979 -14.732 17.054 -99.200 -91.000 TRP 147 1.040 -16.527 -8.771 23.005 -99.200 -91.000 TRP6 147 1.020 -15.230 -8.283 21.088 -99.200 -91.000 PHE 159 1.000 -16.952 -12.096 8.669 -99.200 -91.000 TYR 169 0.840 -24.095 -12.300 20.373 -99.200 -91.000 PHE 171 1.000 -20.363 -6.739 15.234 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a21A1 THR 4 HA 0.01 0.00 0.23 -0.75 4.39 3.87 1a21A1 GLY 5 H -0.03 0.17 0.07 -0.55 8.43 8.09 1a21A1 GLY 5 HA2 -0.29 -0.02 0.28 -0.51 4.01 3.46 1a21A1 GLY 5 HA3 -0.15 0.20 0.81 -0.51 4.01 4.36 1a21A1 ARG 6 H -0.02 0.01 -0.14 -0.55 8.46 7.75 1a21A1 ARG 6 HA -0.01 0.03 0.21 -0.75 4.34 3.81 1a21A1 ARG 6 HB2 -0.00 -0.06 -0.00 -0.04 1.90 1.79 1a21A1 ARG 6 HB3 -0.02 0.15 -0.14 -0.04 1.80 1.75 1a21A1 ARG 6 HG2 -0.07 -0.03 -0.10 -0.04 1.67 1.43 1a21A1 ARG 6 HG3 -0.06 -0.04 -0.01 -0.04 1.67 1.53 1a21A1 ARG 6 HD2 -0.13 0.20 -0.09 -0.04 3.22 3.16 1a21A1 ARG 6 HD3 -0.19 -0.09 0.06 -0.04 3.22 2.95 1a21A1 ALA 7 H -0.03 0.04 0.05 -0.55 8.40 7.92 1a21A1 ALA 7 HA -0.01 0.30 0.62 -0.75 4.34 4.50 1a21A1 ALA 7 HB3 -0.24 -0.03 0.01 -0.04 1.41 1.11 1a21A1 TYR 8 H -0.41 0.76 0.38 -0.55 8.29 8.47 1a21A1 TYR 8 HA -0.01 0.09 0.59 -0.75 4.56 4.48 1a21A1 TYR 8 HB2 0.00 -0.10 0.11 -0.04 3.06 3.04 1a21A1 TYR 8 HB3 -0.01 0.12 -0.08 -0.04 2.98 2.96 1a21A1 TYR 8 HD2 0.00 0.08 -0.18 -0.04 7.15 7.02 1a21A1 TYR 8 HE2 0.00 0.01 -0.10 -0.04 6.85 6.72 1a21A1 ASN 9 H 0.14 0.15 0.13 -0.55 8.53 8.41 1a21A1 ASN 9 HA 0.08 0.04 0.30 -0.75 4.76 4.43 1a21A1 ASN 9 HB2 -0.09 0.16 -0.20 -0.04 2.88 2.71 1a21A1 ASN 9 HB3 -0.01 0.01 0.20 -0.04 2.79 2.96 1a21A1 ASN 9 HD21 0.09 -0.01 -0.03 -0.04 7.03 7.04 1a21A1 ASN 9 HD22 0.04 0.01 -0.02 -0.04 7.74 7.73 1a21A1 LEU 10 H 0.01 0.03 -0.08 -0.55 8.37 7.79 1a21A1 LEU 10 HA -0.01 0.31 0.63 -0.75 4.35 4.53 1a21A1 LEU 10 HB2 -0.03 -0.01 0.11 -0.04 1.64 1.66 1a21A1 LEU 10 HB3 -0.16 -0.03 -0.07 -0.04 1.64 1.34 1a21A1 LEU 10 HG -0.11 -0.04 -0.21 -0.04 1.64 1.24 1a21A1 LEU 10 HD13 -0.17 0.04 -0.40 -0.04 0.93 0.36 1a21A1 LEU 10 HD23 -0.24 0.00 -0.18 -0.04 0.89 0.43 1a21A1 THR 11 H -0.08 0.63 0.43 -0.55 8.28 8.71 1a21A1 THR 11 HA 0.03 0.15 0.97 -0.75 4.39 4.78 1a21A1 THR 11 HB 0.07 0.01 0.02 -0.04 4.32 4.38 1a21A1 THR 11 HG23 0.03 0.05 -0.34 -0.04 1.22 0.93 1a21A1 TRP 12 H 0.32 0.16 0.16 -0.55 7.97 8.06 1a21A1 TRP 12 HA -0.12 0.20 0.84 -0.75 4.62 4.79 1a21A1 TRP 12 HB2 -0.08 0.02 0.07 -0.04 3.23 3.20 1a21A1 TRP 12 HB3 -0.55 -0.02 -0.10 -0.04 3.23 2.51 1a21A1 TRP 12 HD1 0.05 0.01 -0.04 -0.04 7.22 7.20 1a21A1 TRP 12 HE1 0.09 0.30 -0.17 -0.04 10.20 10.38 1a21A1 TRP 12 HE3 -0.56 0.00 -0.24 -0.04 7.59 6.75 1a21A1 TRP 12 HZ2 0.10 -0.04 -0.16 -0.04 7.44 7.31 1a21A1 TRP 12 HZ3 -0.19 -0.05 -0.20 -0.04 7.13 6.64 1a21A1 TRP 12 HH2 0.03 -0.02 -0.20 -0.04 7.19 6.96 1a21A1 LYS 13 H 0.10 0.75 0.36 -0.55 8.42 9.08 1a21A1 LYS 13 HA 0.09 0.16 0.88 -0.75 4.32 4.69 1a21A1 LYS 13 HB2 0.03 -0.04 0.17 -0.04 1.87 1.98 1a21A1 LYS 13 HB3 0.03 -0.01 0.02 -0.04 1.79 1.79 1a21A1 LYS 13 HG2 0.00 0.05 -0.24 -0.04 1.46 1.22 1a21A1 LYS 13 HG3 -0.01 -0.03 -0.07 -0.04 1.46 1.30 1a21A1 LYS 13 HD2 0.03 -0.03 0.01 -0.04 1.69 1.66 1a21A1 LYS 13 HD3 0.06 0.22 -0.12 -0.04 1.68 1.80 1a21A1 LYS 13 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.85 1a21A1 LYS 13 HE3 0.02 -0.00 -0.05 -0.04 2.99 2.92 1a21A1 SER 14 H 0.11 0.31 0.12 -0.55 8.46 8.44 1a21A1 SER 14 HA 0.10 0.49 0.94 -0.75 4.49 5.26 1a21A1 SER 14 HB2 0.14 -0.04 -0.36 -0.04 3.95 3.65 1a21A1 SER 14 HB3 0.26 0.03 -0.08 -0.04 3.93 4.11 1a21A1 THR 15 H 0.06 0.55 0.14 -0.55 8.28 8.48 1a21A1 THR 15 HA 0.00 0.28 0.75 -0.75 4.39 4.67 1a21A1 THR 15 HB 0.04 -0.02 0.07 -0.04 4.32 4.37 1a21A1 THR 15 HG23 0.03 0.02 -0.18 -0.04 1.22 1.05 1a21A1 ASN 16 H -0.07 0.68 0.14 -0.55 8.53 8.73 1a21A1 ASN 16 HA -0.09 0.07 0.25 -0.75 4.76 4.25 1a21A1 ASN 16 HB2 0.07 0.10 -0.23 -0.04 2.88 2.78 1a21A1 ASN 16 HB3 0.12 0.05 0.16 -0.04 2.79 3.08 1a21A1 ASN 16 HD21 0.10 -0.00 -0.01 -0.04 7.03 7.08 1a21A1 ASN 16 HD22 0.10 0.15 0.03 -0.04 7.74 7.97 1a21A1 PHE 17 H -0.20 0.07 -0.43 -0.55 8.34 7.22 1a21A1 PHE 17 HA 0.11 -0.01 0.09 -0.75 4.62 4.06 1a21A1 PHE 17 HB2 0.06 0.28 0.13 -0.04 3.15 3.58 1a21A1 PHE 17 HB3 0.04 -0.04 0.03 -0.04 3.06 3.05 1a21A1 PHE 17 HD2 0.04 0.03 -0.25 -0.04 7.28 7.06 1a21A1 PHE 17 HE2 -0.11 -0.04 -0.32 -0.04 7.38 6.88 1a21A1 PHE 17 HZ -0.40 0.06 -0.13 -0.04 7.32 6.81 1a21A1 LYS 18 H 0.12 0.41 -0.49 -0.55 8.42 7.91 1a21A1 LYS 18 HA 0.12 0.04 0.50 -0.75 4.32 4.22 1a21A1 LYS 18 HB2 0.09 0.03 0.11 -0.04 1.87 2.06 1a21A1 LYS 18 HB3 0.08 0.07 0.24 -0.04 1.79 2.13 1a21A1 LYS 18 HG2 0.06 -0.01 0.01 -0.04 1.46 1.47 1a21A1 LYS 18 HG3 0.07 -0.04 -0.17 -0.04 1.46 1.28 1a21A1 LYS 18 HD2 0.08 -0.05 0.07 -0.04 1.69 1.75 1a21A1 LYS 18 HD3 0.08 0.05 0.07 -0.04 1.68 1.84 1a21A1 LYS 18 HE2 0.05 -0.03 0.01 -0.04 2.99 2.98 1a21A1 LYS 18 HE3 0.05 -0.06 -0.02 -0.04 2.99 2.91 1a21A1 THR 19 H 0.11 0.12 0.24 -0.55 8.28 8.20 1a21A1 THR 19 HA 0.11 0.38 1.10 -0.75 4.39 5.22 1a21A1 THR 19 HB 0.13 -0.11 -0.08 -0.04 4.32 4.22 1a21A1 THR 19 HG23 0.01 0.00 -0.27 -0.04 1.22 0.92 1a21A1 ILE 20 H 0.09 0.74 0.36 -0.55 8.25 8.89 1a21A1 ILE 20 HA 0.04 0.11 1.09 -0.75 4.18 4.67 1a21A1 ILE 20 HB 0.02 0.07 0.06 -0.04 1.89 2.01 1a21A1 ILE 20 HG12 0.02 -0.06 -0.16 -0.04 1.49 1.25 1a21A1 ILE 20 HG13 0.05 -0.08 -0.54 -0.04 1.21 0.60 1a21A1 ILE 20 HG23 -0.03 -0.02 -0.29 -0.04 0.93 0.54 1a21A1 ILE 20 HD13 0.01 0.02 -0.12 -0.04 0.88 0.75 1a21A1 LEU 21 H -0.05 0.57 0.36 -0.55 8.37 8.71 1a21A1 LEU 21 HA -0.40 0.23 0.88 -0.75 4.35 4.32 1a21A1 LEU 21 HB2 -0.71 -0.04 0.01 -0.04 1.64 0.86 1a21A1 LEU 21 HB3 -0.11 -0.07 0.11 -0.04 1.64 1.53 1a21A1 LEU 21 HG -0.15 0.11 -0.18 -0.04 1.64 1.38 1a21A1 LEU 21 HD13 -1.22 0.01 -0.16 -0.04 0.93 -0.48 1a21A1 LEU 21 HD23 -0.41 -0.02 -0.18 -0.04 0.89 0.25 1a21A1 GLU 22 H -0.11 0.59 0.38 -0.55 8.60 8.92 1a21A1 GLU 22 HA -0.24 0.23 1.02 -0.75 4.29 4.54 1a21A1 GLU 22 HB2 -0.09 0.01 0.09 -0.04 2.09 2.05 1a21A1 GLU 22 HB3 -0.20 0.07 0.16 -0.04 1.99 1.98 1a21A1 GLU 22 HG2 -0.15 -0.01 -0.11 -0.04 2.34 2.03 1a21A1 GLU 22 HG3 -0.08 -0.03 -0.34 -0.04 2.34 1.86 1a21A1 TRP 23 H -0.62 0.57 0.28 -0.55 7.97 7.65 1a21A1 TRP 23 HA -0.22 0.33 0.46 -0.75 4.62 4.43 1a21A1 TRP 23 HB2 -0.31 -0.00 0.00 -0.04 3.23 2.88 1a21A1 TRP 23 HB3 -0.27 -0.03 -0.33 -0.04 3.23 2.57 1a21A1 TRP 23 HD1 -0.57 0.10 -0.34 -0.04 7.22 6.36 1a21A1 TRP 23 HE1 -1.84 0.09 -0.21 -0.04 10.20 8.20 1a21A1 TRP 23 HE3 -0.26 -0.08 -0.69 -0.04 7.59 6.51 1a21A1 TRP 23 HZ2 -0.15 0.13 -0.23 -0.04 7.44 7.16 1a21A1 TRP 23 HZ3 -0.18 -0.06 -0.36 -0.04 7.13 6.49 1a21A1 TRP 23 HH2 -0.09 -0.01 -0.42 -0.04 7.19 6.62 1a21A1 GLU 24 H -0.13 0.59 0.29 -0.55 8.60 8.80 1a21A1 GLU 24 HA -0.31 0.08 0.69 -0.75 4.29 4.00 1a21A1 GLU 24 HB2 -0.72 0.06 -0.03 -0.04 2.09 1.35 1a21A1 GLU 24 HB3 -0.49 -0.04 0.03 -0.04 1.99 1.44 1a21A1 GLU 24 HG2 -0.17 -0.07 0.07 -0.04 2.34 2.13 1a21A1 GLU 24 HG3 -0.21 0.11 -0.44 -0.04 2.34 1.77 1a21A1 PRO 25 HA -0.15 0.00 0.39 -0.51 4.44 4.18 1a21A1 PRO 25 HB2 0.06 0.13 -0.01 -0.04 2.28 2.41 1a21A1 PRO 25 HB3 0.14 -0.01 0.04 -0.04 2.02 2.15 1a21A1 PRO 25 HG2 0.11 0.02 -0.15 -0.04 2.03 1.97 1a21A1 PRO 25 HG3 0.16 0.02 -0.02 -0.04 2.03 2.15 1a21A1 PRO 25 HD2 0.10 0.14 0.20 -0.04 3.68 4.08 1a21A1 PRO 25 HD3 0.07 0.14 0.15 -0.04 3.65 3.97 1a21A1 LYS 26 H -0.05 0.07 0.14 -0.55 8.42 8.04 1a21A1 LYS 26 HA -0.02 0.13 0.49 -0.75 4.32 4.17 1a21A1 LYS 26 HB2 -0.06 -0.04 0.18 -0.04 1.87 1.91 1a21A1 LYS 26 HB3 -0.01 -0.03 0.09 -0.04 1.79 1.80 1a21A1 LYS 26 HG2 -0.03 -0.04 0.01 -0.04 1.46 1.36 1a21A1 LYS 26 HG3 -0.01 0.12 0.04 -0.04 1.46 1.57 1a21A1 LYS 26 HD2 -0.16 0.02 0.04 -0.04 1.69 1.55 1a21A1 LYS 26 HD3 -0.10 -0.04 0.04 -0.04 1.68 1.54 1a21A1 LYS 26 HE2 -0.07 0.25 0.06 -0.04 2.99 3.20 1a21A1 LYS 26 HE3 -0.15 -0.16 0.05 -0.04 2.99 2.69 1a21A1 SER 27 H 0.15 0.33 0.23 -0.55 8.46 8.62 1a21A1 SER 27 HA 0.08 0.13 0.92 -0.75 4.49 4.86 1a21A1 SER 27 HB2 0.14 0.14 -0.22 -0.04 3.95 3.97 1a21A1 SER 27 HB3 0.17 0.17 0.04 -0.04 3.93 4.27 1a21A1 ILE 28 H 0.07 0.07 0.23 -0.55 8.25 8.07 1a21A1 ILE 28 HA 0.04 0.23 0.80 -0.75 4.18 4.50 1a21A1 ILE 28 HB 0.03 0.01 0.03 -0.04 1.89 1.92 1a21A1 ILE 28 HG12 0.02 0.01 0.02 -0.04 1.49 1.49 1a21A1 ILE 28 HG13 0.02 0.03 0.11 -0.04 1.21 1.33 1a21A1 ILE 28 HG23 0.04 -0.00 -0.01 -0.04 0.93 0.92 1a21A1 ILE 28 HD13 0.02 -0.01 0.00 -0.04 0.88 0.85 1a21A1 ASP 29 H 0.11 -0.08 0.16 -0.55 8.40 8.03 1a21A1 ASP 29 HA 0.03 0.14 0.66 -0.75 4.63 4.70 1a21A1 ASP 29 HB2 0.21 -0.03 0.12 -0.04 2.71 2.96 1a21A1 ASP 29 HB3 0.27 0.07 0.00 -0.04 2.70 2.99 1a21A1 HIS 30 H 0.14 0.05 -0.14 -0.55 8.41 7.92 1a21A1 HIS 30 HA -0.09 0.18 0.95 -0.75 4.63 4.92 1a21A1 HIS 30 HB2 -0.18 -0.05 -0.05 -0.04 3.26 2.95 1a21A1 HIS 30 HB3 -0.37 0.12 -0.01 -0.04 3.20 2.89 1a21A1 HIS 30 HD2 -0.08 -0.00 -0.24 -0.04 6.97 6.60 1a21A1 HIS 30 HE1 0.01 -0.04 -0.09 -0.04 7.75 7.59 1a21A1 VAL 31 H -0.10 0.65 0.28 -0.55 8.24 8.52 1a21A1 VAL 31 HA -0.11 0.25 0.77 -0.75 4.13 4.29 1a21A1 VAL 31 HB 0.06 -0.08 -0.29 -0.04 2.12 1.76 1a21A1 VAL 31 HG13 0.02 -0.02 -0.27 -0.04 0.97 0.66 1a21A1 VAL 31 HG23 0.04 0.00 -0.15 -0.04 0.95 0.81 1a21A1 TYR 32 H 0.21 0.75 0.26 -0.55 8.29 8.96 1a21A1 TYR 32 HA 0.10 0.37 1.21 -0.75 4.56 5.48 1a21A1 TYR 32 HB2 0.34 -0.05 -0.04 -0.04 3.06 3.27 1a21A1 TYR 32 HB3 -0.10 -0.03 -0.12 -0.04 2.98 2.69 1a21A1 TYR 32 HD2 0.13 0.07 -0.20 -0.04 7.15 7.12 1a21A1 TYR 32 HE2 0.10 0.04 -0.14 -0.04 6.85 6.81 1a21A1 THR 33 H 0.12 0.75 0.36 -0.55 8.28 8.96 1a21A1 THR 33 HA 0.04 0.16 1.05 -0.75 4.39 4.89 1a21A1 THR 33 HB 0.29 0.03 0.12 -0.04 4.32 4.72 1a21A1 THR 33 HG23 -0.11 0.04 -0.01 -0.04 1.22 1.10 1a21A1 VAL 34 H -0.12 0.49 0.34 -0.55 8.24 8.40 1a21A1 VAL 34 HA -0.26 0.42 1.23 -0.75 4.13 4.76 1a21A1 VAL 34 HB -0.08 -0.19 0.19 -0.04 2.12 1.99 1a21A1 VAL 34 HG13 -0.15 0.01 -0.13 -0.04 0.97 0.66 1a21A1 VAL 34 HG23 -0.29 0.01 -0.20 -0.04 0.95 0.44 1a21A1 GLN 35 H -0.21 0.49 0.35 -0.55 8.47 8.55 1a21A1 GLN 35 HA -0.01 0.29 1.08 -0.75 4.36 4.97 1a21A1 GLN 35 HB2 -0.31 -0.02 -0.06 -0.04 2.15 1.72 1a21A1 GLN 35 HB3 0.19 -0.05 -0.10 -0.04 2.02 2.02 1a21A1 GLN 35 HG2 -0.13 0.00 -0.37 -0.04 2.40 1.87 1a21A1 GLN 35 HG3 -0.25 0.02 -0.31 -0.04 2.39 1.81 1a21A1 GLN 35 HE21 0.00 0.05 -0.18 -0.04 6.97 6.80 1a21A1 GLN 35 HE22 -0.03 -0.07 -0.21 -0.04 7.69 7.34 1a21A1 ILE 36 H 0.24 0.47 0.36 -0.55 8.25 8.77 1a21A1 ILE 36 HA 0.44 0.33 1.06 -0.75 4.18 5.26 1a21A1 ILE 36 HB 0.21 -0.07 -0.11 -0.04 1.89 1.88 1a21A1 ILE 36 HG12 0.37 0.02 -0.05 -0.04 1.49 1.79 1a21A1 ILE 36 HG13 0.40 0.11 0.03 -0.04 1.21 1.70 1a21A1 ILE 36 HG23 0.16 0.01 -0.06 -0.04 0.93 1.00 1a21A1 ILE 36 HD13 0.20 -0.03 -0.11 -0.04 0.88 0.90 1a21A1 SER 37 H 0.14 0.46 0.38 -0.55 8.46 8.89 1a21A1 SER 37 HA -0.07 0.16 0.41 -0.75 4.49 4.23 1a21A1 SER 37 HB2 -0.56 0.25 0.17 -0.04 3.95 3.77 1a21A1 SER 37 HB3 -0.75 -0.07 -0.25 -0.04 3.93 2.82 1a21A1 THR 38 H -0.18 0.54 0.32 -0.55 8.28 8.42 1a21A1 THR 38 HA -0.22 0.34 0.90 -0.75 4.39 4.65 1a21A1 THR 38 HB -0.29 -0.07 0.24 -0.04 4.32 4.17 1a21A1 THR 38 HG23 -0.56 0.05 -0.18 -0.04 1.22 0.49 1a21A1 ARG 39 H -0.16 0.21 0.20 -0.55 8.46 8.15 1a21A1 ARG 39 HA -0.12 0.15 0.46 -0.75 4.34 4.06 1a21A1 ARG 39 HB2 -0.10 0.01 0.13 -0.04 1.90 1.90 1a21A1 ARG 39 HB3 -0.09 -0.00 0.03 -0.04 1.80 1.69 1a21A1 ARG 39 HG2 -0.06 -0.00 0.02 -0.04 1.67 1.59 1a21A1 ARG 39 HG3 -0.07 0.03 0.14 -0.04 1.67 1.73 1a21A1 ARG 39 HD2 -0.07 0.02 0.01 -0.04 3.22 3.14 1a21A1 ARG 39 HD3 -0.06 -0.01 0.02 -0.04 3.22 3.13 1a21A1 LEU 40 H -0.13 -0.08 -0.28 -0.55 8.37 7.34 1a21A1 LEU 40 HA -0.07 0.20 0.79 -0.75 4.35 4.52 1a21A1 LEU 40 HB2 -0.09 -0.03 0.00 -0.04 1.64 1.49 1a21A1 LEU 40 HB3 -0.05 0.04 0.02 -0.04 1.64 1.60 1a21A1 LEU 40 HG -0.08 -0.08 -0.07 -0.04 1.64 1.36 1a21A1 LEU 40 HD13 -0.07 0.01 -0.02 -0.04 0.93 0.81 1a21A1 LEU 40 HD23 -0.05 0.02 -0.01 -0.04 0.89 0.81 1a21A1 GLU 41 H -0.12 -0.03 -0.14 -0.55 8.60 7.77 1a21A1 GLU 41 HA -0.05 0.19 0.96 -0.75 4.29 4.63 1a21A1 GLU 41 HB2 -0.04 -0.13 0.01 -0.04 2.09 1.89 1a21A1 GLU 41 HB3 -0.02 0.18 -0.12 -0.04 1.99 2.00 1a21A1 GLU 41 HG2 -0.03 -0.08 -0.39 -0.04 2.34 1.80 1a21A1 GLU 41 HG3 0.00 0.01 -0.09 -0.04 2.34 2.22 1a21A1 ASN 42 H -0.05 0.11 0.11 -0.55 8.53 8.15 1a21A1 ASN 42 HA -0.22 0.07 0.34 -0.75 4.76 4.20 1a21A1 ASN 42 HB2 -0.00 0.01 0.07 -0.04 2.88 2.92 1a21A1 ASN 42 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 1a21A1 ASN 42 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.97 1a21A1 ASN 42 HD22 0.00 0.01 0.01 -0.04 7.74 7.73 1a21A1 TRP 43 H -0.17 0.03 0.11 -0.55 7.97 7.40 1a21A1 TRP 43 HA -0.01 0.23 0.27 -0.75 4.62 4.36 1a21A1 TRP 43 HB2 -0.04 -0.03 0.03 -0.04 3.23 3.15 1a21A1 TRP 43 HB3 -0.05 -0.03 -0.13 -0.04 3.23 2.98 1a21A1 TRP 43 HD1 -0.08 -0.01 -0.02 -0.04 7.22 7.07 1a21A1 TRP 43 HE1 -0.14 0.00 -0.07 -0.04 10.20 9.95 1a21A1 TRP 43 HE3 -0.03 -0.03 -0.49 -0.04 7.59 7.00 1a21A1 TRP 43 HZ2 -0.09 -0.01 -0.14 -0.04 7.44 7.16 1a21A1 TRP 43 HZ3 0.01 0.13 -0.38 -0.04 7.13 6.85 1a21A1 TRP 43 HH2 -0.01 0.03 -0.34 -0.04 7.19 6.83 1a21A1 LYS 44 H 0.27 0.27 0.32 -0.55 8.42 8.73 1a21A1 LYS 44 HA 0.11 0.09 0.82 -0.75 4.32 4.59 1a21A1 LYS 44 HB2 0.09 0.15 -0.09 -0.04 1.87 1.97 1a21A1 LYS 44 HB3 0.10 -0.05 0.12 -0.04 1.79 1.91 1a21A1 LYS 44 HG2 0.07 0.13 -0.04 -0.04 1.46 1.58 1a21A1 LYS 44 HG3 0.08 -0.02 0.08 -0.04 1.46 1.55 1a21A1 LYS 44 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.68 1a21A1 LYS 44 HD3 0.08 -0.03 -0.04 -0.04 1.68 1.64 1a21A1 LYS 44 HE2 0.08 0.13 -0.04 -0.04 2.99 3.12 1a21A1 LYS 44 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.99 1a21A1 SER 45 H 0.01 0.14 0.12 -0.55 8.46 8.18 1a21A1 SER 45 HA -0.17 0.18 0.80 -0.75 4.49 4.54 1a21A1 SER 45 HB2 -0.34 -0.01 0.06 -0.04 3.95 3.61 1a21A1 SER 45 HB3 -0.99 0.04 -0.10 -0.04 3.93 2.84 1a21A1 LYS 46 H -0.22 0.53 0.38 -0.55 8.42 8.56 1a21A1 LYS 46 HA -0.03 0.17 0.84 -0.75 4.32 4.55 1a21A1 LYS 46 HB2 -0.02 -0.07 0.09 -0.04 1.87 1.83 1a21A1 LYS 46 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 1a21A1 LYS 46 HG2 0.02 0.07 -0.11 -0.04 1.46 1.40 1a21A1 LYS 46 HG3 0.05 -0.06 -0.06 -0.04 1.46 1.34 1a21A1 LYS 46 HD2 0.04 0.20 -0.27 -0.04 1.69 1.61 1a21A1 LYS 46 HD3 0.06 0.00 -0.16 -0.04 1.68 1.54 1a21A1 LYS 46 HE2 0.06 -0.09 -0.05 -0.04 2.99 2.87 1a21A1 LYS 46 HE3 0.05 0.00 -0.00 -0.04 2.99 3.00 1a21A1 CYS 47 H -0.12 0.17 0.27 -0.55 8.50 8.27 1a21A1 CYS 47 HA 0.05 0.17 0.83 -0.75 4.58 4.88 1a21A1 CYS 47 HB2 0.01 -0.09 0.21 -0.04 2.97 3.06 1a21A1 CYS 47 HB3 0.10 0.07 0.03 -0.04 2.97 3.13 1a21A1 PHE 48 H 0.24 0.23 0.12 -0.55 8.34 8.37 1a21A1 PHE 48 HA 0.03 0.10 0.97 -0.75 4.62 4.96 1a21A1 PHE 48 HB2 0.02 0.01 0.13 -0.04 3.15 3.26 1a21A1 PHE 48 HB3 -0.01 0.05 -0.05 -0.04 3.06 3.00 1a21A1 PHE 48 HD2 0.00 0.02 -0.06 -0.04 7.28 7.20 1a21A1 PHE 48 HE2 0.01 0.03 -0.08 -0.04 7.38 7.30 1a21A1 PHE 48 HZ 0.02 0.02 -0.06 -0.04 7.32 7.26 1a21A1 LEU 49 H 0.13 0.11 0.02 -0.55 8.37 8.08 1a21A1 LEU 49 HA 0.13 0.04 0.11 -0.75 4.35 3.87 1a21A1 LEU 49 HB2 0.06 0.07 -0.07 -0.04 1.64 1.66 1a21A1 LEU 49 HB3 0.03 0.04 0.05 -0.04 1.64 1.71 1a21A1 LEU 49 HG 0.05 -0.14 -0.11 -0.04 1.64 1.40 1a21A1 LEU 49 HD13 -0.05 0.01 -0.09 -0.04 0.93 0.76 1a21A1 LEU 49 HD23 -0.26 0.02 -0.10 -0.04 0.89 0.51 1a21A1 THR 50 H 0.19 0.50 0.05 -0.55 8.28 8.47 1a21A1 THR 50 HA 0.12 0.21 0.85 -0.75 4.39 4.82 1a21A1 THR 50 HB 0.15 0.01 0.01 -0.04 4.32 4.46 1a21A1 THR 50 HG23 0.32 0.09 -0.12 -0.04 1.22 1.48 1a21A1 ALA 51 H 0.10 0.08 0.25 -0.55 8.40 8.29 1a21A1 ALA 51 HA 0.17 0.27 0.88 -0.75 4.34 4.91 1a21A1 ALA 51 HB3 0.06 0.01 0.13 -0.04 1.41 1.58 1a21A1 GLU 52 H 0.10 -0.10 0.06 -0.55 8.60 8.12 1a21A1 GLU 52 HA -0.06 0.10 0.53 -0.75 4.29 4.11 1a21A1 GLU 52 HB2 0.01 0.03 0.12 -0.04 2.09 2.21 1a21A1 GLU 52 HB3 -0.12 -0.05 0.18 -0.04 1.99 1.96 1a21A1 GLU 52 HG2 0.02 -0.08 0.11 -0.04 2.34 2.35 1a21A1 GLU 52 HG3 -0.00 0.04 0.09 -0.04 2.34 2.42 1a21A1 THR 53 H -0.38 0.10 0.10 -0.55 8.28 7.56 1a21A1 THR 53 HA -1.67 0.28 0.80 -0.75 4.39 3.05 1a21A1 THR 53 HB -1.02 0.16 0.22 -0.04 4.32 3.64 1a21A1 THR 53 HG23 -0.55 -0.01 -0.30 -0.04 1.22 0.32 1a21A1 GLU 54 H -0.62 0.23 -0.10 -0.55 8.60 7.56 1a21A1 GLU 54 HA -0.46 0.38 0.72 -0.75 4.29 4.17 1a21A1 GLU 54 HB2 -0.17 0.08 0.08 -0.04 2.09 2.04 1a21A1 GLU 54 HB3 -0.33 0.03 -0.18 -0.04 1.99 1.47 1a21A1 GLU 54 HG2 -0.18 -0.11 -0.03 -0.04 2.34 1.98 1a21A1 GLU 54 HG3 -0.09 -0.03 -0.28 -0.04 2.34 1.90 1a21A1 CYS 55 H 0.10 0.60 0.28 -0.55 8.50 8.93 1a21A1 CYS 55 HA 0.08 0.11 0.78 -0.75 4.58 4.80 1a21A1 CYS 55 HB2 0.32 0.06 -0.18 -0.04 2.97 3.13 1a21A1 CYS 55 HB3 0.15 -0.04 0.03 -0.04 2.97 3.07 1a21A1 ASP 56 H 0.05 0.19 0.13 -0.55 8.40 8.22 1a21A1 ASP 56 HA 0.05 0.14 0.77 -0.75 4.63 4.83 1a21A1 ASP 56 HB2 0.04 0.03 0.12 -0.04 2.71 2.85 1a21A1 ASP 56 HB3 0.05 0.02 0.21 -0.04 2.70 2.93 1a21A1 LEU 57 H 0.09 0.63 0.43 -0.55 8.37 8.96 1a21A1 LEU 57 HA 0.07 0.21 0.89 -0.75 4.35 4.76 1a21A1 LEU 57 HB2 0.21 0.05 -0.03 -0.04 1.64 1.84 1a21A1 LEU 57 HB3 0.14 -0.07 0.11 -0.04 1.64 1.77 1a21A1 LEU 57 HG 0.05 0.02 -0.38 -0.04 1.64 1.29 1a21A1 LEU 57 HD13 0.05 0.00 -0.12 -0.04 0.93 0.82 1a21A1 LEU 57 HD23 0.06 0.02 -0.11 -0.04 0.89 0.81 1a21A1 THR 58 H 0.07 0.21 0.04 -0.55 8.28 8.05 1a21A1 THR 58 HA 0.08 0.08 0.40 -0.75 4.39 4.20 1a21A1 THR 58 HB 0.06 0.02 0.13 -0.04 4.32 4.49 1a21A1 THR 58 HG23 0.09 0.10 -0.07 -0.04 1.22 1.30 1a21A1 ASP 59 H 0.05 0.14 -0.18 -0.55 8.40 7.86 1a21A1 ASP 59 HA 0.02 0.09 0.34 -0.75 4.63 4.32 1a21A1 ASP 59 HB2 0.03 0.05 0.05 -0.04 2.71 2.80 1a21A1 ASP 59 HB3 0.04 -0.01 0.06 -0.04 2.70 2.75 1a21A1 GLU 60 H 0.03 0.28 -0.33 -0.55 8.60 8.03 1a21A1 GLU 60 HA 0.04 0.13 0.56 -0.75 4.29 4.26 1a21A1 GLU 60 HB2 0.06 -0.02 0.03 -0.04 2.09 2.11 1a21A1 GLU 60 HB3 0.02 0.06 0.08 -0.04 1.99 2.11 1a21A1 GLU 60 HG2 0.12 -0.01 -0.07 -0.04 2.34 2.34 1a21A1 GLU 60 HG3 0.11 -0.01 -0.21 -0.04 2.34 2.20 1a21A1 VAL 61 H -0.09 0.38 -0.01 -0.55 8.24 7.97 1a21A1 VAL 61 HA -0.82 0.08 0.30 -0.75 4.13 2.94 1a21A1 VAL 61 HB -0.25 -0.02 0.03 -0.04 2.12 1.84 1a21A1 VAL 61 HG13 -0.39 0.01 -0.07 -0.04 0.97 0.47 1a21A1 VAL 61 HG23 0.06 0.01 -0.06 -0.04 0.95 0.92 1a21A1 VAL 62 H -0.03 0.38 -0.40 -0.55 8.24 7.63 1a21A1 VAL 62 HA -0.08 0.04 0.39 -0.75 4.13 3.72 1a21A1 VAL 62 HB -0.09 -0.03 0.04 -0.04 2.12 2.00 1a21A1 VAL 62 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.83 1a21A1 VAL 62 HG23 -0.01 0.05 -0.10 -0.04 0.95 0.85 1a21A1 LYS 63 H 0.02 0.40 -0.45 -0.55 8.42 7.83 1a21A1 LYS 63 HA -0.00 0.03 0.42 -0.75 4.32 4.01 1a21A1 LYS 63 HB2 0.10 0.20 0.08 -0.04 1.87 2.21 1a21A1 LYS 63 HB3 0.06 -0.06 -0.11 -0.04 1.79 1.64 1a21A1 LYS 63 HG2 0.05 -0.05 0.02 -0.04 1.46 1.44 1a21A1 LYS 63 HG3 0.02 -0.04 0.06 -0.04 1.46 1.45 1a21A1 LYS 63 HD2 0.02 -0.00 0.05 -0.04 1.69 1.71 1a21A1 LYS 63 HD3 0.04 0.12 0.19 -0.04 1.68 2.00 1a21A1 LYS 63 HE2 0.02 -0.06 0.00 -0.04 2.99 2.92 1a21A1 LYS 63 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1a21A1 ASP 64 H 0.10 0.29 -0.41 -0.55 8.40 7.83 1a21A1 ASP 64 HA -0.03 0.08 0.24 -0.75 4.63 4.16 1a21A1 ASP 64 HB2 -0.00 0.22 0.11 -0.04 2.71 2.99 1a21A1 ASP 64 HB3 0.04 -0.05 0.07 -0.04 2.70 2.73 1a21A1 VAL 65 H -0.09 0.22 0.04 -0.55 8.24 7.86 1a21A1 VAL 65 HA 0.11 0.23 0.43 -0.75 4.13 4.14 1a21A1 VAL 65 HB 0.03 -0.11 0.07 -0.04 2.12 2.07 1a21A1 VAL 65 HG13 -0.40 0.02 -0.07 -0.04 0.97 0.48 1a21A1 VAL 65 HG23 -0.34 0.02 -0.06 -0.04 0.95 0.53 1a21A1 GLY 66 H -0.00 0.03 -0.57 -0.55 8.43 7.35 1a21A1 GLY 66 HA2 0.11 0.10 0.66 -0.51 4.01 4.37 1a21A1 GLY 66 HA3 -0.08 0.00 0.24 -0.51 4.01 3.66 1a21A1 GLN 67 H 0.08 0.38 -0.07 -0.55 8.47 8.30 1a21A1 GLN 67 HA -0.08 0.07 0.59 -0.75 4.36 4.19 1a21A1 GLN 67 HB2 -0.42 0.11 0.03 -0.04 2.15 1.84 1a21A1 GLN 67 HB3 -0.37 -0.07 0.08 -0.04 2.02 1.63 1a21A1 GLN 67 HG2 -0.04 -0.07 0.02 -0.04 2.40 2.28 1a21A1 GLN 67 HG3 -0.11 0.01 0.01 -0.04 2.39 2.27 1a21A1 GLN 67 HE21 -0.06 0.01 -0.04 -0.04 6.97 6.84 1a21A1 GLN 67 HE22 -0.05 0.00 -0.05 -0.04 7.69 7.55 1a21A1 THR 68 H -0.17 0.07 0.19 -0.55 8.28 7.83 1a21A1 THR 68 HA -0.04 0.24 0.86 -0.75 4.39 4.70 1a21A1 THR 68 HB -0.08 -0.07 0.16 -0.04 4.32 4.28 1a21A1 THR 68 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.01 1a21A1 TYR 69 H 0.18 0.69 0.35 -0.55 8.29 8.96 1a21A1 TYR 69 HA 0.02 0.28 1.05 -0.75 4.56 5.16 1a21A1 TYR 69 HB2 0.04 -0.00 0.07 -0.04 3.06 3.12 1a21A1 TYR 69 HB3 0.15 -0.03 0.04 -0.04 2.98 3.10 1a21A1 TYR 69 HD2 0.04 0.08 -0.07 -0.04 7.15 7.15 1a21A1 TYR 69 HE2 0.02 0.07 -0.07 -0.04 6.85 6.83 1a21A1 MET 70 H 0.22 0.51 0.37 -0.55 8.47 9.02 1a21A1 MET 70 HA 0.46 0.23 0.72 -0.75 4.52 5.17 1a21A1 MET 70 HB2 0.14 -0.03 -0.13 -0.04 2.15 2.09 1a21A1 MET 70 HB3 0.08 -0.04 -0.02 -0.04 2.03 2.01 1a21A1 MET 70 HG2 0.42 0.10 -0.01 -0.04 2.63 3.10 1a21A1 MET 70 HG3 0.30 0.17 -0.06 -0.04 2.56 2.94 1a21A1 MET 70 HE3 0.13 -0.00 -0.10 -0.04 2.10 2.08 1a21A1 ALA 71 H 0.45 0.20 0.19 -0.55 8.40 8.69 1a21A1 ALA 71 HA 0.43 0.41 1.09 -0.75 4.34 5.52 1a21A1 ALA 71 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.36 1a21A1 ARG 72 H -0.16 0.42 0.35 -0.55 8.46 8.51 1a21A1 ARG 72 HA -0.21 0.27 0.61 -0.75 4.34 4.26 1a21A1 ARG 72 HB2 -0.40 0.02 -0.12 -0.04 1.90 1.35 1a21A1 ARG 72 HB3 -0.60 0.01 -0.15 -0.04 1.80 1.03 1a21A1 ARG 72 HG2 -1.38 -0.06 -0.10 -0.04 1.67 0.10 1a21A1 ARG 72 HG3 -0.66 0.00 -0.31 -0.04 1.67 0.66 1a21A1 ARG 72 HD2 -1.07 0.02 -0.21 -0.04 3.22 1.93 1a21A1 ARG 72 HD3 -1.83 -0.00 -0.17 -0.04 3.22 1.18 1a21A1 VAL 73 H -0.30 0.54 0.25 -0.55 8.24 8.18 1a21A1 VAL 73 HA -0.45 0.28 1.10 -0.75 4.13 4.30 1a21A1 VAL 73 HB -0.60 -0.04 0.09 -0.04 2.12 1.53 1a21A1 VAL 73 HG13 -1.01 0.02 -0.18 -0.04 0.97 -0.23 1a21A1 VAL 73 HG23 -1.21 -0.01 -0.21 -0.04 0.95 -0.52 1a21A1 LEU 74 H -0.20 0.74 0.36 -0.55 8.37 8.72 1a21A1 LEU 74 HA -0.13 0.30 0.89 -0.75 4.35 4.65 1a21A1 LEU 74 HB2 -0.06 -0.09 0.17 -0.04 1.64 1.61 1a21A1 LEU 74 HB3 -0.34 0.07 -0.05 -0.04 1.64 1.29 1a21A1 LEU 74 HG -0.28 -0.06 -0.20 -0.04 1.64 1.06 1a21A1 LEU 74 HD13 -0.06 -0.02 -0.10 -0.04 0.93 0.71 1a21A1 LEU 74 HD23 -0.14 0.01 -0.16 -0.04 0.89 0.56 1a21A1 SER 75 H -0.21 0.59 0.22 -0.55 8.46 8.51 1a21A1 SER 75 HA -0.09 0.24 1.01 -0.75 4.49 4.90 1a21A1 SER 75 HB2 -0.03 -0.02 -0.04 -0.04 3.95 3.81 1a21A1 SER 75 HB3 0.06 0.02 -0.10 -0.04 3.93 3.87 1a21A1 TYR 76 H -0.01 0.64 0.33 -0.55 8.29 8.69 1a21A1 TYR 76 HA -0.02 0.21 0.93 -0.75 4.56 4.92 1a21A1 TYR 76 HB2 -0.05 -0.06 0.00 -0.04 3.06 2.91 1a21A1 TYR 76 HB3 -0.04 0.09 -0.00 -0.04 2.98 2.99 1a21A1 TYR 76 HD2 -0.01 0.03 -0.11 -0.04 7.15 7.02 1a21A1 TYR 76 HE2 -0.01 -0.05 -0.07 -0.04 6.85 6.69 1a21A1 PRO 77 HA -0.54 0.11 0.63 -0.51 4.44 4.14 1a21A1 PRO 77 HB2 -0.08 0.03 0.06 -0.04 2.28 2.25 1a21A1 PRO 77 HB3 -0.18 0.05 0.15 -0.04 2.02 2.00 1a21A1 PRO 77 HG2 -0.05 -0.00 0.12 -0.04 2.03 2.07 1a21A1 PRO 77 HG3 -0.17 0.05 0.10 -0.04 2.03 1.97 1a21A1 PRO 77 HD2 0.04 0.09 0.21 -0.04 3.68 3.98 1a21A1 PRO 77 HD3 -0.02 0.18 0.19 -0.04 3.65 3.97 1a21A1 ALA 78 H -0.19 0.61 0.30 -0.55 8.40 8.57 1a21A1 ALA 78 HA -0.04 0.16 0.68 -0.75 4.34 4.38 1a21A1 ALA 78 HB3 -0.03 -0.02 -0.23 -0.04 1.41 1.08 1a21A1 ARG 79 H -0.07 0.15 0.01 -0.55 8.46 7.99 1a21A1 ARG 79 HA -0.02 0.25 0.57 -0.75 4.34 4.38 1a21A1 ARG 79 HB2 -0.02 -0.02 0.07 -0.04 1.90 1.89 1a21A1 ARG 79 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 1a21A1 ARG 79 HG2 -0.01 0.02 -0.05 -0.04 1.67 1.59 1a21A1 ARG 79 HG3 -0.02 -0.02 -0.65 -0.04 1.67 0.94 1a21A1 ARG 79 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1a21A1 ARG 79 HD3 0.00 0.09 -0.03 -0.04 3.22 3.24 1a21A1 ASN 82 HA -0.01 0.00 0.15 -0.75 4.76 4.16 1a21A1 ASN 82 HB2 -0.01 -0.00 0.10 -0.04 2.88 2.92 1a21A1 ASN 82 HB3 -0.01 -0.01 0.05 -0.04 2.79 2.78 1a21A1 ASN 82 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.96 1a21A1 ASN 82 HD22 -0.00 0.02 0.18 -0.04 7.74 7.89 1a21A1 THR 83 H 0.01 0.16 0.12 -0.55 8.28 8.02 1a21A1 THR 83 HA 0.01 0.13 0.58 -0.75 4.39 4.35 1a21A1 THR 83 HB 0.00 0.06 0.01 -0.04 4.32 4.35 1a21A1 THR 83 HG23 0.02 -0.02 -0.07 -0.04 1.22 1.11 1a21A1 THR 84 H 0.03 0.17 0.01 -0.55 8.28 7.94 1a21A1 THR 84 HA 0.06 0.21 0.68 -0.75 4.39 4.58 1a21A1 THR 84 HB 0.23 -0.14 0.11 -0.04 4.32 4.48 1a21A1 THR 84 HG23 0.07 0.02 -0.13 -0.04 1.22 1.14 1a21A1 GLY 85 H 0.11 0.16 0.06 -0.55 8.43 8.21 1a21A1 GLY 85 HA2 -0.12 0.21 0.72 -0.51 4.01 4.31 1a21A1 GLY 85 HA3 -0.25 0.01 0.31 -0.51 4.01 3.56 1a21A1 PHE 86 H 0.15 0.00 -0.46 -0.55 8.34 7.49 1a21A1 PHE 86 HA 0.01 0.21 0.71 -0.75 4.62 4.80 1a21A1 PHE 86 HB2 0.00 -0.05 0.12 -0.04 3.15 3.18 1a21A1 PHE 86 HB3 0.01 0.05 0.07 -0.04 3.06 3.15 1a21A1 PHE 86 HD2 0.00 -0.05 -0.03 -0.04 7.28 7.17 1a21A1 PHE 86 HE2 0.00 -0.01 -0.03 -0.04 7.38 7.30 1a21A1 PHE 86 HZ 0.00 -0.01 -0.03 -0.04 7.32 7.24 1a21A1 PRO 87 HA 0.06 -0.03 0.55 -0.51 4.44 4.51 1a21A1 PRO 87 HB2 0.04 0.14 0.01 -0.04 2.28 2.43 1a21A1 PRO 87 HB3 0.02 0.02 0.08 -0.04 2.02 2.11 1a21A1 PRO 87 HG2 0.03 0.02 0.02 -0.04 2.03 2.06 1a21A1 PRO 87 HG3 0.00 0.03 0.01 -0.04 2.03 2.03 1a21A1 PRO 87 HD2 -0.04 0.14 -0.06 -0.04 3.68 3.68 1a21A1 PRO 87 HD3 -0.04 0.11 -0.24 -0.04 3.65 3.45 1a21A1 GLU 88 H 0.05 0.06 0.16 -0.55 8.60 8.32 1a21A1 GLU 88 HA 0.05 0.08 0.56 -0.75 4.29 4.23 1a21A1 GLU 88 HB2 0.02 0.03 0.05 -0.04 2.09 2.16 1a21A1 GLU 88 HB3 0.02 0.01 0.13 -0.04 1.99 2.11 1a21A1 GLU 88 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 1a21A1 GLU 88 HG3 0.04 -0.02 0.08 -0.04 2.34 2.41 1a21A1 GLU 89 H 0.02 0.04 0.13 -0.55 8.60 8.25 1a21A1 GLU 89 HA 0.04 0.11 0.51 -0.75 4.29 4.19 1a21A1 GLU 89 HB2 0.01 -0.06 0.10 -0.04 2.09 2.11 1a21A1 GLU 89 HB3 0.04 0.08 0.02 -0.04 1.99 2.09 1a21A1 GLU 89 HG2 0.04 -0.03 0.05 -0.04 2.34 2.35 1a21A1 GLU 89 HG3 0.04 -0.03 0.03 -0.04 2.34 2.34 1a21A1 PRO 90 HA -0.12 0.21 0.57 -0.51 4.44 4.58 1a21A1 PRO 90 HB2 -0.36 -0.03 -0.01 -0.04 2.28 1.84 1a21A1 PRO 90 HB3 -0.46 0.07 0.09 -0.04 2.02 1.68 1a21A1 PRO 90 HG2 0.01 -0.04 0.06 -0.04 2.03 2.02 1a21A1 PRO 90 HG3 0.11 -0.00 0.04 -0.04 2.03 2.14 1a21A1 PRO 90 HD2 0.06 -0.00 0.22 -0.04 3.68 3.91 1a21A1 PRO 90 HD3 0.09 0.20 0.17 -0.04 3.65 4.06 1a21A1 PRO 91 HA -0.15 0.05 0.60 -0.51 4.44 4.44 1a21A1 PRO 91 HB2 -0.07 -0.07 -0.08 -0.04 2.28 2.02 1a21A1 PRO 91 HB3 -0.09 -0.02 0.05 -0.04 2.02 1.93 1a21A1 PRO 91 HG2 -0.02 0.11 -0.02 -0.04 2.03 2.06 1a21A1 PRO 91 HG3 -0.04 0.07 0.08 -0.04 2.03 2.09 1a21A1 PRO 91 HD2 -0.14 0.13 0.32 -0.04 3.68 3.94 1a21A1 PRO 91 HD3 -0.09 0.16 0.30 -0.04 3.65 3.97 1a21A1 PHE 92 H -0.41 0.17 0.22 -0.55 8.34 7.77 1a21A1 PHE 92 HA -0.18 0.41 1.09 -0.75 4.62 5.18 1a21A1 PHE 92 HB2 -0.26 -0.06 -0.07 -0.04 3.15 2.72 1a21A1 PHE 92 HB3 -0.22 0.03 -0.22 -0.04 3.06 2.61 1a21A1 PHE 92 HD2 -0.12 0.05 -0.29 -0.04 7.28 6.88 1a21A1 PHE 92 HE2 -0.03 -0.01 -0.05 -0.04 7.38 7.25 1a21A1 PHE 92 HZ 0.00 -0.02 -0.04 -0.04 7.32 7.23 1a21A1 ARG 93 H -0.00 0.43 0.24 -0.55 8.46 8.58 1a21A1 ARG 93 HA 0.05 0.13 0.88 -0.75 4.34 4.64 1a21A1 ARG 93 HB2 -0.05 0.11 -0.04 -0.04 1.90 1.88 1a21A1 ARG 93 HB3 -0.13 -0.13 0.11 -0.04 1.80 1.62 1a21A1 ARG 93 HG2 -0.03 -0.10 -0.17 -0.04 1.67 1.33 1a21A1 ARG 93 HG3 -0.02 0.16 -0.24 -0.04 1.67 1.53 1a21A1 ARG 93 HD2 0.03 -0.05 0.06 -0.04 3.22 3.23 1a21A1 ARG 93 HD3 0.01 -0.03 0.15 -0.04 3.22 3.32 1a21A1 ASN 94 H 0.14 0.13 0.14 -0.55 8.53 8.39 1a21A1 ASN 94 HA 0.04 0.12 0.79 -0.75 4.76 4.96 1a21A1 ASN 94 HB2 0.17 -0.05 0.13 -0.04 2.88 3.08 1a21A1 ASN 94 HB3 0.20 0.15 0.05 -0.04 2.79 3.15 1a21A1 ASN 94 HD21 0.29 -0.02 -0.05 -0.04 7.03 7.20 1a21A1 ASN 94 HD22 0.23 0.01 -0.02 -0.04 7.74 7.92 1a21A1 SER 95 H 0.13 0.60 0.34 -0.55 8.46 8.98 1a21A1 SER 95 HA 0.04 0.11 0.62 -0.75 4.49 4.51 1a21A1 SER 95 HB2 -0.10 0.01 0.07 -0.04 3.95 3.89 1a21A1 SER 95 HB3 -0.13 -0.08 -0.03 -0.04 3.93 3.65 1a21A1 PRO 96 HA 0.19 0.06 0.62 -0.51 4.44 4.80 1a21A1 PRO 96 HB2 0.37 0.08 0.04 -0.04 2.28 2.72 1a21A1 PRO 96 HB3 0.19 -0.02 0.17 -0.04 2.02 2.32 1a21A1 PRO 96 HG2 0.20 0.05 0.13 -0.04 2.03 2.37 1a21A1 PRO 96 HG3 0.15 0.02 0.08 -0.04 2.03 2.24 1a21A1 PRO 96 HD2 0.25 0.02 0.13 -0.04 3.68 4.04 1a21A1 PRO 96 HD3 0.10 0.16 0.18 -0.04 3.65 4.05 1a21A1 GLU 97 H 0.16 0.04 0.14 -0.55 8.60 8.39 1a21A1 GLU 97 HA 0.20 0.27 0.67 -0.75 4.29 4.67 1a21A1 GLU 97 HB2 0.06 -0.04 0.04 -0.04 2.09 2.11 1a21A1 GLU 97 HB3 0.04 -0.03 0.02 -0.04 1.99 1.98 1a21A1 GLU 97 HG2 0.10 0.07 -0.05 -0.04 2.34 2.42 1a21A1 GLU 97 HG3 0.09 -0.03 0.05 -0.04 2.34 2.40 1a21A1 PHE 98 H 0.06 0.42 0.23 -0.55 8.34 8.50 1a21A1 PHE 98 HA -0.30 0.09 0.71 -0.75 4.62 4.36 1a21A1 PHE 98 HB2 -1.58 0.10 -0.31 -0.04 3.15 1.32 1a21A1 PHE 98 HB3 -1.03 -0.02 0.02 -0.04 3.06 2.00 1a21A1 PHE 98 HD2 -0.61 0.04 -0.11 -0.04 7.28 6.55 1a21A1 PHE 98 HE2 -0.15 0.05 -0.22 -0.04 7.38 7.03 1a21A1 PHE 98 HZ -0.08 -0.03 -0.26 -0.04 7.32 6.90 1a21A1 THR 99 H -0.55 0.21 0.04 -0.55 8.28 7.43 1a21A1 THR 99 HA -0.13 0.41 0.91 -0.75 4.39 4.83 1a21A1 THR 99 HB -0.30 -0.08 0.15 -0.04 4.32 4.05 1a21A1 THR 99 HG23 -0.03 0.02 -0.18 -0.04 1.22 0.99 1a21A1 PRO 100 HA -0.44 -0.06 0.25 -0.51 4.44 3.68 1a21A1 PRO 100 HB2 0.19 0.10 0.20 -0.04 2.28 2.74 1a21A1 PRO 100 HB3 0.30 -0.03 0.02 -0.04 2.02 2.27 1a21A1 PRO 100 HG2 0.08 0.13 0.06 -0.04 2.03 2.25 1a21A1 PRO 100 HG3 0.11 -0.06 -0.02 -0.04 2.03 2.02 1a21A1 PRO 100 HD2 0.15 0.34 0.13 -0.04 3.68 4.26 1a21A1 PRO 100 HD3 0.07 0.27 0.16 -0.04 3.65 4.11 1a21A1 TYR 101 H 0.29 0.55 0.02 -0.55 8.29 8.59 1a21A1 TYR 101 HA 0.39 0.03 0.27 -0.75 4.56 4.49 1a21A1 TYR 101 HB2 0.17 -0.02 0.03 -0.04 3.06 3.20 1a21A1 TYR 101 HB3 0.06 0.08 -0.01 -0.04 2.98 3.06 1a21A1 TYR 101 HD2 0.11 0.08 -0.03 -0.04 7.15 7.27 1a21A1 TYR 101 HE2 0.02 0.03 -0.04 -0.04 6.85 6.81 1a21A1 LEU 102 H -0.42 0.31 -0.25 -0.55 8.37 7.46 1a21A1 LEU 102 HA -0.26 0.21 0.92 -0.75 4.35 4.48 1a21A1 LEU 102 HB2 -0.43 -0.00 0.08 -0.04 1.64 1.25 1a21A1 LEU 102 HB3 -0.28 -0.02 0.00 -0.04 1.64 1.29 1a21A1 LEU 102 HG -1.65 -0.04 -0.11 -0.04 1.64 -0.21 1a21A1 LEU 102 HD13 -0.26 -0.02 -0.02 -0.04 0.93 0.59 1a21A1 LEU 102 HD23 -0.26 0.01 -0.04 -0.04 0.89 0.56 1a21A1 ASP 103 H -0.40 0.46 0.07 -0.55 8.40 7.99 1a21A1 ASP 103 HA -0.14 0.23 0.79 -0.75 4.63 4.76 1a21A1 ASP 103 HB2 -0.97 -0.07 -0.12 -0.04 2.71 1.51 1a21A1 ASP 103 HB3 -0.10 -0.00 0.01 -0.04 2.70 2.57 1a21A1 THR 104 H -0.18 0.44 -0.10 -0.55 8.28 7.90 1a21A1 THR 104 HA 0.08 0.00 0.33 -0.75 4.39 4.05 1a21A1 THR 104 HB -0.10 0.03 -0.01 -0.04 4.32 4.20 1a21A1 THR 104 HG23 -0.64 0.04 -0.22 -0.04 1.22 0.36 1a21A1 ASN 105 H 0.02 0.42 0.14 -0.55 8.53 8.57 1a21A1 ASN 105 HA -0.03 0.19 0.66 -0.75 4.76 4.83 1a21A1 ASN 105 HB2 0.02 0.00 0.27 -0.04 2.88 3.13 1a21A1 ASN 105 HB3 0.01 0.08 0.05 -0.04 2.79 2.89 1a21A1 ASN 105 HD21 0.05 -0.05 0.09 -0.04 7.03 7.08 1a21A1 ASN 105 HD22 0.05 0.06 0.16 -0.04 7.74 7.96 1a21A1 LEU 106 H -0.03 0.24 0.08 -0.55 8.37 8.11 1a21A1 LEU 106 HA -0.02 -0.02 0.57 -0.75 4.35 4.12 1a21A1 LEU 106 HB2 -0.03 0.01 -0.13 -0.04 1.64 1.45 1a21A1 LEU 106 HB3 -0.03 -0.01 -0.03 -0.04 1.64 1.53 1a21A1 LEU 106 HG -0.10 0.12 -0.08 -0.04 1.64 1.54 1a21A1 LEU 106 HD13 -0.14 -0.03 -0.28 -0.04 0.93 0.45 1a21A1 LEU 106 HD23 -0.15 -0.02 -0.09 -0.04 0.89 0.58 1a21A1 GLY 107 H 0.04 0.06 0.13 -0.55 8.43 8.11 1a21A1 GLY 107 HA2 0.03 0.13 0.66 -0.51 4.01 4.32 1a21A1 GLY 107 HA3 0.05 0.02 0.26 -0.51 4.01 3.82 1a21A1 GLN 108 H 0.04 0.06 0.14 -0.55 8.47 8.17 1a21A1 GLN 108 HA 0.07 0.23 0.34 -0.75 4.36 4.24 1a21A1 GLN 108 HB2 0.04 -0.05 0.14 -0.04 2.15 2.23 1a21A1 GLN 108 HB3 0.04 -0.08 0.14 -0.04 2.02 2.08 1a21A1 GLN 108 HG2 0.05 0.11 -0.10 -0.04 2.40 2.41 1a21A1 GLN 108 HG3 0.05 0.21 -0.29 -0.04 2.39 2.31 1a21A1 GLN 108 HE21 0.02 -0.12 -0.01 -0.04 6.97 6.82 1a21A1 GLN 108 HE22 0.02 0.43 0.02 -0.04 7.69 8.12 1a21A1 PRO 109 HA 0.13 0.08 0.46 -0.51 4.44 4.60 1a21A1 PRO 109 HB2 0.15 -0.05 -0.15 -0.04 2.28 2.19 1a21A1 PRO 109 HB3 0.24 -0.01 0.03 -0.04 2.02 2.24 1a21A1 PRO 109 HG2 0.25 -0.10 -0.08 -0.04 2.03 2.05 1a21A1 PRO 109 HG3 0.25 0.07 0.08 -0.04 2.03 2.39 1a21A1 PRO 109 HD2 0.11 0.13 0.13 -0.04 3.68 4.01 1a21A1 PRO 109 HD3 0.11 0.23 0.24 -0.04 3.65 4.18 1a21A1 THR 110 H 0.05 0.19 0.12 -0.55 8.28 8.09 1a21A1 THR 110 HA 0.04 0.14 0.83 -0.75 4.39 4.64 1a21A1 THR 110 HB 0.04 -0.03 -0.02 -0.04 4.32 4.26 1a21A1 THR 110 HG23 0.03 -0.01 -0.28 -0.04 1.22 0.91 1a21A1 ILE 111 H 0.02 0.22 0.08 -0.55 8.25 8.03 1a21A1 ILE 111 HA 0.04 0.08 0.63 -0.75 4.18 4.18 1a21A1 ILE 111 HB -0.03 0.05 0.13 -0.04 1.89 2.00 1a21A1 ILE 111 HG12 0.09 -0.02 -0.09 -0.04 1.49 1.44 1a21A1 ILE 111 HG13 0.05 -0.07 -0.01 -0.04 1.21 1.13 1a21A1 ILE 111 HG23 0.08 -0.01 -0.15 -0.04 0.93 0.81 1a21A1 ILE 111 HD13 0.08 0.01 -0.06 -0.04 0.88 0.87 1a21A1 GLN 112 H 0.04 0.41 0.49 -0.55 8.47 8.86 1a21A1 GLN 112 HA 0.05 0.09 0.63 -0.75 4.36 4.38 1a21A1 GLN 112 HB2 0.02 -0.07 0.11 -0.04 2.15 2.16 1a21A1 GLN 112 HB3 0.03 0.07 -0.07 -0.04 2.02 2.01 1a21A1 GLN 112 HG2 0.03 0.02 0.02 -0.04 2.40 2.42 1a21A1 GLN 112 HG3 0.02 -0.01 0.04 -0.04 2.39 2.40 1a21A1 GLN 112 HE21 0.00 -0.02 -0.12 -0.04 6.97 6.80 1a21A1 GLN 112 HE22 0.02 0.04 -0.22 -0.04 7.69 7.49 1a21A1 SER 113 H 0.13 0.33 0.17 -0.55 8.46 8.53 1a21A1 SER 113 HA 0.24 0.12 0.42 -0.75 4.49 4.52 1a21A1 SER 113 HB2 0.06 0.19 -0.07 -0.04 3.95 4.08 1a21A1 SER 113 HB3 0.06 -0.09 -0.13 -0.04 3.93 3.73 1a21A1 PHE 114 H 0.05 0.36 0.21 -0.55 8.34 8.41 1a21A1 PHE 114 HA -0.04 0.32 0.71 -0.75 4.62 4.86 1a21A1 PHE 114 HB2 0.01 -0.02 0.05 -0.04 3.15 3.15 1a21A1 PHE 114 HB3 0.09 0.01 -0.06 -0.04 3.06 3.06 1a21A1 PHE 114 HD2 0.21 -0.12 -0.28 -0.04 7.28 7.05 1a21A1 PHE 114 HE2 0.06 0.09 -0.17 -0.04 7.38 7.32 1a21A1 PHE 114 HZ 0.02 0.04 -0.03 -0.04 7.32 7.31 1a21A1 GLU 115 H 0.01 0.51 0.31 -0.55 8.60 8.88 1a21A1 GLU 115 HA -0.16 0.04 0.38 -0.75 4.29 3.80 1a21A1 GLU 115 HB2 -0.10 -0.01 0.06 -0.04 2.09 1.99 1a21A1 GLU 115 HB3 -0.17 0.24 0.16 -0.04 1.99 2.18 1a21A1 GLU 115 HG2 -0.06 -0.03 -0.23 -0.04 2.34 1.98 1a21A1 GLU 115 HG3 -0.06 -0.03 -0.16 -0.04 2.34 2.05 1a21A1 GLN 116 H -0.04 0.22 0.11 -0.55 8.47 8.22 1a21A1 GLN 116 HA -0.06 0.32 0.86 -0.75 4.36 4.73 1a21A1 GLN 116 HB2 0.02 -0.03 -0.07 -0.04 2.15 2.03 1a21A1 GLN 116 HB3 0.02 0.01 0.14 -0.04 2.02 2.15 1a21A1 GLN 116 HG2 -0.00 -0.04 -0.41 -0.04 2.40 1.91 1a21A1 GLN 116 HG3 -0.06 -0.03 -0.45 -0.04 2.39 1.80 1a21A1 GLN 116 HE21 0.18 0.29 0.02 -0.04 6.97 7.42 1a21A1 GLN 116 HE22 0.08 -0.06 0.01 -0.04 7.69 7.68 1a21A1 VAL 117 H -0.05 0.88 0.15 -0.55 8.24 8.67 1a21A1 VAL 117 HA -0.03 0.14 0.66 -0.75 4.13 4.14 1a21A1 VAL 117 HB -0.03 -0.05 0.26 -0.04 2.12 2.25 1a21A1 VAL 117 HG13 -0.02 0.00 0.03 -0.04 0.97 0.94 1a21A1 VAL 117 HG23 -0.04 0.06 -0.03 -0.04 0.95 0.90 1a21A1 GLY 118 H -0.01 0.40 -0.19 -0.55 8.43 8.08 1a21A1 GLY 118 HA2 0.00 0.02 0.36 -0.51 4.01 3.89 1a21A1 GLY 118 HA3 -0.01 0.11 0.50 -0.51 4.01 4.10 1a21A1 THR 119 H -0.02 0.38 0.25 -0.55 8.28 8.35 1a21A1 THR 119 HA -0.01 0.31 0.81 -0.75 4.39 4.75 1a21A1 THR 119 HB 0.00 -0.08 0.07 -0.04 4.32 4.27 1a21A1 THR 119 HG23 -0.01 0.00 -0.00 -0.04 1.22 1.16 1a21A1 LYS 120 H -0.04 0.14 -0.53 -0.55 8.42 7.43 1a21A1 LYS 120 HA -0.08 0.31 1.07 -0.75 4.32 4.87 1a21A1 LYS 120 HB2 -0.04 0.01 0.15 -0.04 1.87 1.94 1a21A1 LYS 120 HB3 -0.06 0.05 -0.06 -0.04 1.79 1.68 1a21A1 LYS 120 HG2 -0.03 -0.07 -0.20 -0.04 1.46 1.12 1a21A1 LYS 120 HG3 -0.03 -0.00 -0.05 -0.04 1.46 1.33 1a21A1 LYS 120 HD2 -0.05 0.06 -0.14 -0.04 1.69 1.51 1a21A1 LYS 120 HD3 -0.05 0.16 -0.08 -0.04 1.68 1.67 1a21A1 LYS 120 HE2 -0.03 -0.00 -0.09 -0.04 2.99 2.83 1a21A1 LYS 120 HE3 -0.03 -0.04 -0.08 -0.04 2.99 2.81 1a21A1 LEU 121 H -0.17 0.51 0.13 -0.55 8.37 8.29 1a21A1 LEU 121 HA -0.13 0.08 0.69 -0.75 4.35 4.24 1a21A1 LEU 121 HB2 -0.31 -0.04 -0.13 -0.04 1.64 1.11 1a21A1 LEU 121 HB3 -0.35 0.01 -0.05 -0.04 1.64 1.21 1a21A1 LEU 121 HG -0.45 -0.01 -0.35 -0.04 1.64 0.80 1a21A1 LEU 121 HD13 -0.10 0.01 -0.20 -0.04 0.93 0.60 1a21A1 LEU 121 HD23 -0.45 -0.00 -0.21 -0.04 0.89 0.19 1a21A1 ASN 122 H -0.10 0.59 0.31 -0.55 8.53 8.78 1a21A1 ASN 122 HA -0.09 0.29 0.98 -0.75 4.76 5.19 1a21A1 ASN 122 HB2 -0.06 -0.01 -0.08 -0.04 2.88 2.70 1a21A1 ASN 122 HB3 -0.05 0.03 0.12 -0.04 2.79 2.85 1a21A1 ASN 122 HD21 -0.02 -0.08 -0.08 -0.04 7.03 6.80 1a21A1 ASN 122 HD22 -0.03 0.03 0.05 -0.04 7.74 7.75 1a21A1 VAL 123 H -0.03 0.53 0.25 -0.55 8.24 8.44 1a21A1 VAL 123 HA 0.02 0.25 1.09 -0.75 4.13 4.75 1a21A1 VAL 123 HB -0.02 -0.06 -0.07 -0.04 2.12 1.93 1a21A1 VAL 123 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 1a21A1 VAL 123 HG23 -0.64 0.00 -0.31 -0.04 0.95 -0.04 1a21A1 THR 124 H 0.08 0.80 0.33 -0.55 8.28 8.94 1a21A1 THR 124 HA 0.00 0.27 1.12 -0.75 4.39 5.03 1a21A1 THR 124 HB 0.04 -0.05 0.02 -0.04 4.32 4.29 1a21A1 THR 124 HG23 -0.01 -0.01 -0.23 -0.04 1.22 0.93 1a21A1 VAL 125 H -0.08 0.71 0.30 -0.55 8.24 8.62 1a21A1 VAL 125 HA -0.05 0.06 0.77 -0.75 4.13 4.16 1a21A1 VAL 125 HB -0.41 0.00 0.15 -0.04 2.12 1.82 1a21A1 VAL 125 HG13 -0.49 0.04 -0.11 -0.04 0.97 0.37 1a21A1 VAL 125 HG23 -0.21 0.00 -0.14 -0.04 0.95 0.57 1a21A1 GLN 126 H -0.02 0.61 0.39 -0.55 8.47 8.92 1a21A1 GLN 126 HA -0.00 -0.00 0.46 -0.75 4.36 4.06 1a21A1 GLN 126 HB2 0.01 -0.01 0.10 -0.04 2.15 2.21 1a21A1 GLN 126 HB3 0.02 0.05 0.18 -0.04 2.02 2.22 1a21A1 GLN 126 HG2 0.02 0.01 -0.32 -0.04 2.40 2.07 1a21A1 GLN 126 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.31 1a21A1 GLN 126 HE21 0.02 0.01 -0.05 -0.04 6.97 6.90 1a21A1 GLN 126 HE22 0.02 -0.00 -0.10 -0.04 7.69 7.57 1a21A1 ASP 127 H 0.01 0.10 0.15 -0.55 8.40 8.11 1a21A1 ASP 127 HA 0.06 0.07 0.53 -0.75 4.63 4.54 1a21A1 ASP 127 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 1a21A1 ASP 127 HB3 0.03 -0.01 0.10 -0.04 2.70 2.77 1a21A1 ALA 128 H 0.13 0.15 0.23 -0.55 8.40 8.36 1a21A1 ALA 128 HA 0.08 0.08 0.46 -0.75 4.34 4.21 1a21A1 ALA 128 HB3 0.15 0.02 0.10 -0.04 1.41 1.64 1a21A1 ARG 129 H 0.08 0.24 0.25 -0.55 8.46 8.47 1a21A1 ARG 129 HA 0.17 0.10 0.89 -0.75 4.34 4.75 1a21A1 ARG 129 HB2 0.00 0.01 -0.08 -0.04 1.90 1.79 1a21A1 ARG 129 HB3 0.14 -0.09 -0.03 -0.04 1.80 1.79 1a21A1 ARG 129 HG2 0.08 -0.07 -0.17 -0.04 1.67 1.46 1a21A1 ARG 129 HG3 -0.01 0.16 -0.30 -0.04 1.67 1.49 1a21A1 ARG 129 HD2 -1.03 -0.03 -0.10 -0.04 3.22 2.02 1a21A1 ARG 129 HD3 -0.34 0.01 -0.07 -0.04 3.22 2.77 1a21A1 THR 130 H 0.21 0.17 0.17 -0.55 8.28 8.27 1a21A1 THR 130 HA 0.11 0.12 0.73 -0.75 4.39 4.60 1a21A1 THR 130 HB 0.19 0.23 -0.02 -0.04 4.32 4.69 1a21A1 THR 130 HG23 0.18 -0.01 -0.12 -0.04 1.22 1.23 1a21A1 LEU 131 H 0.09 0.17 0.09 -0.55 8.37 8.17 1a21A1 LEU 131 HA 0.14 0.05 0.60 -0.75 4.35 4.39 1a21A1 LEU 131 HB2 0.07 -0.04 0.07 -0.04 1.64 1.70 1a21A1 LEU 131 HB3 0.07 -0.02 0.18 -0.04 1.64 1.82 1a21A1 LEU 131 HG 0.06 0.17 -0.19 -0.04 1.64 1.65 1a21A1 LEU 131 HD13 0.07 0.00 -0.05 -0.04 0.93 0.92 1a21A1 LEU 131 HD23 0.04 -0.02 -0.00 -0.04 0.89 0.87 1a21A1 VAL 132 H 0.11 0.45 0.09 -0.55 8.24 8.34 1a21A1 VAL 132 HA 0.07 0.09 0.60 -0.75 4.13 4.13 1a21A1 VAL 132 HB 0.04 0.37 0.13 -0.04 2.12 2.62 1a21A1 VAL 132 HG13 0.03 -0.03 -0.04 -0.04 0.97 0.89 1a21A1 VAL 132 HG23 0.05 -0.01 -0.23 -0.04 0.95 0.72 1a21A1 THR 137 HA 0.03 -0.05 0.18 -0.75 4.39 3.80 1a21A1 THR 137 HB -0.26 0.08 0.16 -0.04 4.32 4.26 1a21A1 THR 137 HG23 -0.12 -0.01 0.08 -0.04 1.22 1.13 1a21A1 PHE 138 H -0.51 0.12 0.15 -0.55 8.34 7.55 1a21A1 PHE 138 HA 0.03 0.19 0.90 -0.75 4.62 4.98 1a21A1 PHE 138 HB2 0.03 -0.03 0.01 -0.04 3.15 3.12 1a21A1 PHE 138 HB3 0.03 -0.01 -0.08 -0.04 3.06 2.96 1a21A1 PHE 138 HD2 0.02 -0.02 -0.20 -0.04 7.28 7.04 1a21A1 PHE 138 HE2 0.02 -0.01 -0.04 -0.04 7.38 7.30 1a21A1 PHE 138 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 1a21A1 LEU 139 H 0.22 0.49 0.25 -0.55 8.37 8.77 1a21A1 LEU 139 HA -0.04 0.15 0.88 -0.75 4.35 4.58 1a21A1 LEU 139 HB2 -0.03 0.04 -0.12 -0.04 1.64 1.49 1a21A1 LEU 139 HB3 0.06 0.00 0.07 -0.04 1.64 1.74 1a21A1 LEU 139 HG -0.12 0.06 -0.17 -0.04 1.64 1.37 1a21A1 LEU 139 HD13 -0.17 0.01 -0.00 -0.04 0.93 0.73 1a21A1 LEU 139 HD23 -0.39 -0.00 -0.11 -0.04 0.89 0.35 1a21A1 SER 140 H 0.09 0.16 0.08 -0.55 8.46 8.24 1a21A1 SER 140 HA 0.19 0.21 0.85 -0.75 4.49 4.98 1a21A1 SER 140 HB2 0.23 0.10 0.07 -0.04 3.95 4.30 1a21A1 SER 140 HB3 0.14 0.05 0.13 -0.04 3.93 4.20 1a21A1 LEU 141 H 0.18 0.66 0.29 -0.55 8.37 8.96 1a21A1 LEU 141 HA 0.28 0.12 0.37 -0.75 4.35 4.36 1a21A1 LEU 141 HB2 0.23 0.11 0.10 -0.04 1.64 2.03 1a21A1 LEU 141 HB3 0.24 -0.02 0.04 -0.04 1.64 1.86 1a21A1 LEU 141 HG 0.52 0.00 -0.01 -0.04 1.64 2.12 1a21A1 LEU 141 HD13 0.32 0.01 -0.06 -0.04 0.93 1.17 1a21A1 LEU 141 HD23 0.16 0.01 -0.01 -0.04 0.89 1.00 1a21A1 ARG 142 H 0.15 0.11 -0.02 -0.55 8.46 8.15 1a21A1 ARG 142 HA 0.17 0.20 0.56 -0.75 4.34 4.51 1a21A1 ARG 142 HB2 0.14 0.03 0.08 -0.04 1.90 2.10 1a21A1 ARG 142 HB3 0.10 -0.04 0.06 -0.04 1.80 1.88 1a21A1 ARG 142 HG2 0.07 -0.02 -0.01 -0.04 1.67 1.67 1a21A1 ARG 142 HG3 0.07 -0.01 -0.08 -0.04 1.67 1.61 1a21A1 ARG 142 HD2 0.07 0.01 0.01 -0.04 3.22 3.28 1a21A1 ARG 142 HD3 0.12 0.03 0.14 -0.04 3.22 3.47 1a21A1 ALA 143 H 0.07 0.00 -0.36 -0.55 8.40 7.57 1a21A1 ALA 143 HA 0.01 0.07 0.32 -0.75 4.34 3.99 1a21A1 ALA 143 HB3 -0.01 0.04 0.05 -0.04 1.41 1.45 1a21A1 VAL 144 H -0.05 0.13 -0.55 -0.55 8.24 7.22 1a21A1 VAL 144 HA -0.21 0.14 0.77 -0.75 4.13 4.08 1a21A1 VAL 144 HB -0.40 0.04 0.09 -0.04 2.12 1.82 1a21A1 VAL 144 HG13 -0.76 -0.01 -0.19 -0.04 0.97 -0.04 1a21A1 VAL 144 HG23 -0.47 0.01 -0.08 -0.04 0.95 0.37 1a21A1 PHE 145 H 0.02 0.45 0.06 -0.55 8.34 8.31 1a21A1 PHE 145 HA 0.04 0.12 0.55 -0.75 4.62 4.58 1a21A1 PHE 145 HB2 0.06 0.12 0.09 -0.04 3.15 3.38 1a21A1 PHE 145 HB3 0.04 -0.10 -0.04 -0.04 3.06 2.93 1a21A1 PHE 145 HD2 0.12 0.02 0.01 -0.04 7.28 7.39 1a21A1 PHE 145 HE2 0.19 0.03 -0.02 -0.04 7.38 7.54 1a21A1 PHE 145 HZ 0.09 0.07 -0.06 -0.04 7.32 7.38 1a21A1 GLY 146 H 0.11 0.48 -0.06 -0.55 8.43 8.41 1a21A1 GLY 146 HA2 0.06 0.07 0.38 -0.51 4.01 4.01 1a21A1 GLY 146 HA3 0.05 -0.03 0.38 -0.51 4.01 3.91 1a21A1 LYS 147 H 0.04 0.09 0.24 -0.55 8.42 8.24 1a21A1 LYS 147 HA 0.03 0.17 0.45 -0.75 4.32 4.22 1a21A1 LYS 147 HB2 0.02 -0.04 0.19 -0.04 1.87 2.00 1a21A1 LYS 147 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 1a21A1 LYS 147 HG2 0.01 -0.03 0.07 -0.04 1.46 1.46 1a21A1 LYS 147 HG3 0.01 0.06 0.13 -0.04 1.46 1.62 1a21A1 LYS 147 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 1a21A1 LYS 147 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 1a21A1 LYS 147 HE2 0.01 0.00 0.09 -0.04 2.99 3.06 1a21A1 LYS 147 HE3 0.01 -0.00 0.04 -0.04 2.99 2.99 1a21A1 ASP 148 H 0.08 0.49 -0.19 -0.55 8.40 8.23 1a21A1 ASP 148 HA 0.01 0.02 0.54 -0.75 4.63 4.44 1a21A1 ASP 148 HB2 0.16 0.18 0.10 -0.04 2.71 3.10 1a21A1 ASP 148 HB3 -0.00 -0.07 0.02 -0.04 2.70 2.60 1a21A1 LEU 149 H 0.04 0.30 -0.32 -0.55 8.37 7.85 1a21A1 LEU 149 HA -0.19 0.16 0.92 -0.75 4.35 4.48 1a21A1 LEU 149 HB2 -0.01 -0.06 0.01 -0.04 1.64 1.53 1a21A1 LEU 149 HB3 0.07 0.07 0.07 -0.04 1.64 1.81 1a21A1 LEU 149 HG -0.22 0.06 -0.30 -0.04 1.64 1.14 1a21A1 LEU 149 HD13 -0.33 0.01 0.01 -0.04 0.93 0.57 1a21A1 LEU 149 HD23 0.17 -0.04 -0.14 -0.04 0.89 0.84 1a21A1 ASN 150 H -0.21 0.57 0.43 -0.55 8.53 8.78 1a21A1 ASN 150 HA -0.05 0.25 1.01 -0.75 4.76 5.22 1a21A1 ASN 150 HB2 -0.07 -0.01 0.05 -0.04 2.88 2.82 1a21A1 ASN 150 HB3 -0.02 -0.05 0.16 -0.04 2.79 2.83 1a21A1 ASN 150 HD21 -0.02 0.00 -0.06 -0.04 7.03 6.92 1a21A1 ASN 150 HD22 -0.02 -0.04 -0.08 -0.04 7.74 7.56 1a21A1 TYR 151 H 0.07 0.44 0.37 -0.55 8.29 8.63 1a21A1 TYR 151 HA 0.10 0.28 1.02 -0.75 4.56 5.21 1a21A1 TYR 151 HB2 -0.10 -0.02 -0.02 -0.04 3.06 2.88 1a21A1 TYR 151 HB3 0.31 -0.04 -0.09 -0.04 2.98 3.11 1a21A1 TYR 151 HD2 0.04 0.12 -0.23 -0.04 7.15 7.04 1a21A1 TYR 151 HE2 0.05 -0.03 -0.12 -0.04 6.85 6.71 1a21A1 THR 152 H 0.31 0.61 0.37 -0.55 8.28 9.02 1a21A1 THR 152 HA 0.23 0.30 1.10 -0.75 4.39 5.26 1a21A1 THR 152 HB 0.11 -0.05 0.08 -0.04 4.32 4.43 1a21A1 THR 152 HG23 -0.28 0.02 -0.12 -0.04 1.22 0.80 1a21A1 LEU 153 H -0.10 0.64 0.26 -0.55 8.37 8.62 1a21A1 LEU 153 HA -0.17 0.23 0.98 -0.75 4.35 4.63 1a21A1 LEU 153 HB2 -2.02 -0.02 -0.13 -0.04 1.64 -0.58 1a21A1 LEU 153 HB3 -0.60 -0.14 0.07 -0.04 1.64 0.93 1a21A1 LEU 153 HG -0.15 0.12 -0.38 -0.04 1.64 1.20 1a21A1 LEU 153 HD13 -0.44 0.00 -0.18 -0.04 0.93 0.27 1a21A1 LEU 153 HD23 -0.71 -0.03 -0.19 -0.04 0.89 -0.09 1a21A1 TYR 154 H 0.29 0.70 0.37 -0.55 8.29 9.10 1a21A1 TYR 154 HA 0.23 0.28 0.90 -0.75 4.56 5.22 1a21A1 TYR 154 HB2 0.33 -0.04 0.17 -0.04 3.06 3.48 1a21A1 TYR 154 HB3 0.46 0.01 -0.02 -0.04 2.98 3.39 1a21A1 TYR 154 HD2 0.12 0.06 -0.15 -0.04 7.15 7.13 1a21A1 TYR 154 HE2 0.06 0.00 -0.14 -0.04 6.85 6.74 1a21A1 TYR 155 H 0.26 0.68 0.33 -0.55 8.29 9.02 1a21A1 TYR 155 HA -0.09 0.31 0.88 -0.75 4.56 4.91 1a21A1 TYR 155 HB2 0.10 0.00 0.02 -0.04 3.06 3.14 1a21A1 TYR 155 HB3 0.02 -0.03 -0.16 -0.04 2.98 2.77 1a21A1 TYR 155 HD2 0.06 0.00 -0.24 -0.04 7.15 6.92 1a21A1 TYR 155 HE2 -0.01 -0.01 -0.24 -0.04 6.85 6.55 1a21A1 TRP 156 H -0.35 0.72 0.39 -0.55 7.97 8.18 1a21A1 TRP 156 HA 0.00 0.10 0.79 -0.75 4.62 4.76 1a21A1 TRP 156 HB2 -0.01 -0.01 1.00 -0.04 3.23 4.17 1a21A1 TRP 156 HB3 -0.00 0.10 -1.46 -0.04 3.23 1.82 1a21A1 TRP 156 HD1 -0.02 0.18 -0.07 -0.04 7.22 7.28 1a21A1 TRP 156 HE1 -0.03 -0.02 -0.09 -0.04 10.20 10.02 1a21A1 TRP 156 HE3 0.10 -0.10 -0.47 -0.04 7.59 7.08 1a21A1 TRP 156 HZ2 -0.05 -0.02 -0.14 -0.04 7.44 7.19 1a21A1 TRP 156 HZ3 0.14 -0.03 -0.28 -0.04 7.13 6.91 1a21A1 TRP 156 HH2 -0.02 0.01 -0.23 -0.04 7.19 6.90 1a21A1 ARG 157 H 0.13 0.14 0.24 -0.55 8.46 8.42 1a21A1 ARG 157 HA -0.36 0.31 0.97 -0.75 4.34 4.50 1a21A1 ARG 157 HB2 -0.08 0.00 0.15 -0.04 1.90 1.92 1a21A1 ARG 157 HB3 -0.28 0.03 0.14 -0.04 1.80 1.65 1a21A1 ARG 157 HG2 -1.01 0.01 -0.11 -0.04 1.67 0.52 1a21A1 ARG 157 HG3 -0.11 -0.06 -0.06 -0.04 1.67 1.40 1a21A1 ARG 157 HD2 -0.05 0.02 0.03 -0.04 3.22 3.18 1a21A1 ARG 157 HD3 -0.14 -0.01 0.01 -0.04 3.22 3.04 1a21A1 LYS 163 HA 0.22 0.01 0.20 -0.75 4.32 3.99 1a21A1 LYS 163 HB2 0.04 -0.02 0.06 -0.04 1.87 1.91 1a21A1 LYS 163 HB3 0.25 -0.01 -0.08 -0.04 1.79 1.91 1a21A1 LYS 163 HG2 -0.33 -0.02 -0.13 -0.04 1.46 0.94 1a21A1 LYS 163 HG3 -0.25 -0.02 0.04 -0.04 1.46 1.19 1a21A1 LYS 163 HD2 -0.44 -0.01 -0.03 -0.04 1.69 1.17 1a21A1 LYS 163 HD3 -0.15 0.01 -0.04 -0.04 1.68 1.46 1a21A1 LYS 163 HE2 -0.04 -0.01 -0.11 -0.04 2.99 2.80 1a21A1 LYS 163 HE3 -1.13 -0.01 -0.11 -0.04 2.99 1.70 1a21A1 LYS 164 H -0.20 0.68 0.38 -0.55 8.42 8.73 1a21A1 LYS 164 HA -0.08 0.16 0.93 -0.75 4.32 4.57 1a21A1 LYS 164 HB2 -1.07 -0.01 0.12 -0.04 1.87 0.86 1a21A1 LYS 164 HB3 -0.20 -0.03 0.11 -0.04 1.79 1.63 1a21A1 LYS 164 HG2 -0.08 0.06 -0.01 -0.04 1.46 1.39 1a21A1 LYS 164 HG3 -0.16 0.01 0.01 -0.04 1.46 1.28 1a21A1 LYS 164 HD2 -0.07 -0.02 0.01 -0.04 1.69 1.57 1a21A1 LYS 164 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 1a21A1 LYS 164 HE2 0.04 -0.02 0.00 -0.04 2.99 2.97 1a21A1 LYS 164 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 1a21A1 THR 165 H -0.01 0.16 0.19 -0.55 8.28 8.07 1a21A1 THR 165 HA 0.06 0.40 1.34 -0.75 4.39 5.44 1a21A1 THR 165 HB -0.15 0.04 -0.08 -0.04 4.32 4.09 1a21A1 THR 165 HG23 -0.59 0.02 -0.18 -0.04 1.22 0.43 1a21A1 ALA 166 H 0.03 0.44 0.35 -0.55 8.40 8.67 1a21A1 ALA 166 HA 0.09 0.17 0.85 -0.75 4.34 4.70 1a21A1 ALA 166 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.39 1a21A1 THR 167 H 0.17 0.25 0.26 -0.55 8.28 8.41 1a21A1 THR 167 HA 0.30 0.36 1.01 -0.75 4.39 5.32 1a21A1 THR 167 HB 0.07 0.02 -0.14 -0.04 4.32 4.23 1a21A1 THR 167 HG23 0.04 -0.02 -0.06 -0.04 1.22 1.14 1a21A1 THR 168 H 0.03 0.52 0.38 -0.55 8.28 8.66 1a21A1 THR 168 HA -0.08 0.11 0.76 -0.75 4.39 4.43 1a21A1 THR 168 HB -0.54 0.04 -0.19 -0.04 4.32 3.58 1a21A1 THR 168 HG23 -0.75 0.06 -0.26 -0.04 1.22 0.23 1a21A1 ASN 169 H -0.06 0.10 0.21 -0.55 8.53 8.23 1a21A1 ASN 169 HA -0.01 0.29 0.88 -0.75 4.76 5.16 1a21A1 ASN 169 HB2 -0.02 -0.06 0.11 -0.04 2.88 2.87 1a21A1 ASN 169 HB3 -0.02 -0.05 0.03 -0.04 2.79 2.71 1a21A1 ASN 169 HD21 0.00 0.04 0.10 -0.04 7.03 7.13 1a21A1 ASN 169 HD22 -0.00 -0.08 0.05 -0.04 7.74 7.66 1a21A1 THR 170 H -0.09 -0.07 -0.05 -0.55 8.28 7.53 1a21A1 THR 170 HA 0.01 0.29 0.82 -0.75 4.39 4.76 1a21A1 THR 170 HB -0.04 -0.15 0.24 -0.04 4.32 4.33 1a21A1 THR 170 HG23 -0.02 0.02 -0.05 -0.04 1.22 1.13 1a21A1 ASN 171 H -0.06 0.12 0.14 -0.55 8.53 8.18 1a21A1 ASN 171 HA -0.21 0.27 0.86 -0.75 4.76 4.92 1a21A1 ASN 171 HB2 -0.04 -0.05 0.08 -0.04 2.88 2.83 1a21A1 ASN 171 HB3 -0.10 0.07 0.21 -0.04 2.79 2.93 1a21A1 ASN 171 HD21 0.01 -0.10 -0.18 -0.04 7.03 6.72 1a21A1 ASN 171 HD22 -0.08 0.55 -0.14 -0.04 7.74 8.03 1a21A1 GLU 172 H -0.17 0.02 -0.04 -0.55 8.60 7.87 1a21A1 GLU 172 HA -0.08 0.31 1.13 -0.75 4.29 4.90 1a21A1 GLU 172 HB2 -0.08 -0.03 0.01 -0.04 2.09 1.95 1a21A1 GLU 172 HB3 -0.05 0.09 -0.02 -0.04 1.99 1.97 1a21A1 GLU 172 HG2 -0.06 -0.21 -0.06 -0.04 2.34 1.96 1a21A1 GLU 172 HG3 -0.04 0.04 -0.04 -0.04 2.34 2.26 1a21A1 PHE 173 H 0.06 0.75 0.36 -0.55 8.34 8.96 1a21A1 PHE 173 HA -0.08 0.16 0.82 -0.75 4.62 4.77 1a21A1 PHE 173 HB2 -0.15 -0.00 0.07 -0.04 3.15 3.03 1a21A1 PHE 173 HB3 -0.18 -0.02 -0.10 -0.04 3.06 2.71 1a21A1 PHE 173 HD2 -0.08 -0.01 -0.22 -0.04 7.28 6.93 1a21A1 PHE 173 HE2 0.01 -0.02 -0.45 -0.04 7.38 6.87 1a21A1 PHE 173 HZ 0.09 0.04 -1.00 -0.04 7.32 6.41 1a21A1 LEU 174 H 0.06 0.19 -0.02 -0.55 8.37 8.04 1a21A1 LEU 174 HA -0.07 0.35 0.81 -0.75 4.35 4.68 1a21A1 LEU 174 HB2 -0.03 0.03 -0.11 -0.04 1.64 1.48 1a21A1 LEU 174 HB3 -0.03 -0.04 0.08 -0.04 1.64 1.61 1a21A1 LEU 174 HG -0.05 -0.01 -0.12 -0.04 1.64 1.42 1a21A1 LEU 174 HD13 -0.06 0.06 -0.13 -0.04 0.93 0.76 1a21A1 LEU 174 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 1a21A1 ILE 175 H -0.18 0.28 0.12 -0.55 8.25 7.91 1a21A1 ILE 175 HA -0.08 0.23 1.02 -0.75 4.18 4.59 1a21A1 ILE 175 HB -0.23 0.08 0.05 -0.04 1.89 1.74 1a21A1 ILE 175 HG12 -0.66 0.01 -0.12 -0.04 1.49 0.68 1a21A1 ILE 175 HG13 -0.35 -0.07 -0.04 -0.04 1.21 0.71 1a21A1 ILE 175 HG23 -0.09 -0.01 -0.03 -0.04 0.93 0.76 1a21A1 ILE 175 HD13 -0.61 -0.00 -0.27 -0.04 0.88 -0.05 1a21A1 ASP 176 H -0.08 0.13 0.17 -0.55 8.40 8.07 1a21A1 ASP 176 HA -0.10 0.28 1.06 -0.75 4.63 5.12 1a21A1 ASP 176 HB2 -0.02 -0.06 0.16 -0.04 2.71 2.75 1a21A1 ASP 176 HB3 -0.02 0.04 0.03 -0.04 2.70 2.71 1a21A1 VAL 177 H -0.10 0.59 0.19 -0.55 8.24 8.37 1a21A1 VAL 177 HA -0.08 0.15 0.69 -0.75 4.13 4.13 1a21A1 VAL 177 HB -0.28 0.07 -0.14 -0.04 2.12 1.73 1a21A1 VAL 177 HG13 -0.93 -0.00 -0.30 -0.04 0.97 -0.30 1a21A1 VAL 177 HG23 -0.17 -0.02 -0.40 -0.04 0.95 0.32 1a21A1 ASP 178 H 0.23 0.15 0.08 -0.55 8.40 8.32 1a21A1 ASP 178 HA 0.06 0.11 0.83 -0.75 4.63 4.87 1a21A1 ASP 178 HB2 0.10 0.08 0.04 -0.04 2.71 2.88 1a21A1 ASP 178 HB3 0.07 0.02 0.09 -0.04 2.70 2.84 1a21A1 LYS 179 H 0.04 0.08 0.11 -0.55 8.42 8.10 1a21A1 LYS 179 HA 0.06 0.14 0.43 -0.75 4.32 4.19 1a21A1 LYS 179 HB2 0.02 0.04 0.03 -0.04 1.87 1.92 1a21A1 LYS 179 HB3 0.03 -0.04 0.04 -0.04 1.79 1.78 1a21A1 LYS 179 HG2 0.03 0.00 0.05 -0.04 1.46 1.50 1a21A1 LYS 179 HG3 0.02 -0.00 0.15 -0.04 1.46 1.59 1a21A1 LYS 179 HD2 0.01 0.01 -0.02 -0.04 1.69 1.66 1a21A1 LYS 179 HD3 0.01 0.01 0.02 -0.04 1.68 1.69 1a21A1 LYS 179 HE2 0.01 -0.02 0.07 -0.04 2.99 3.00 1a21A1 LYS 179 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 1a21A1 GLY 180 H 0.05 0.15 0.14 -0.55 8.43 8.22 1a21A1 GLY 180 HA2 0.03 -0.01 0.39 -0.51 4.01 3.91 1a21A1 GLY 180 HA3 0.03 0.11 0.52 -0.51 4.01 4.16 1a21A1 GLU 181 H 0.09 0.37 -0.88 -0.55 8.60 7.64 1a21A1 GLU 181 HA -0.01 0.03 0.48 -0.75 4.29 4.04 1a21A1 GLU 181 HB2 0.28 0.34 0.08 -0.04 2.09 2.74 1a21A1 GLU 181 HB3 -0.18 -0.07 -0.06 -0.04 1.99 1.64 1a21A1 GLU 181 HG2 0.04 0.02 -0.05 -0.04 2.34 2.32 1a21A1 GLU 181 HG3 0.11 -0.06 0.03 -0.04 2.34 2.38 1a21A1 ASN 182 H -0.12 0.16 0.16 -0.55 8.53 8.19 1a21A1 ASN 182 HA 0.08 0.12 0.94 -0.75 4.76 5.15 1a21A1 ASN 182 HB2 -0.02 0.04 0.07 -0.04 2.88 2.93 1a21A1 ASN 182 HB3 -0.04 -0.00 0.05 -0.04 2.79 2.76 1a21A1 ASN 182 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 1a21A1 ASN 182 HD22 0.02 0.05 -0.06 -0.04 7.74 7.71 1a21A1 TYR 183 H 0.26 0.09 0.15 -0.55 8.29 8.24 1a21A1 TYR 183 HA -0.06 0.34 1.17 -0.75 4.56 5.26 1a21A1 TYR 183 HB2 0.11 -0.10 0.00 -0.04 3.06 3.04 1a21A1 TYR 183 HB3 0.10 0.11 -0.03 -0.04 2.98 3.12 1a21A1 TYR 183 HD2 0.13 0.04 -0.26 -0.04 7.15 7.03 1a21A1 TYR 183 HE2 0.11 0.09 -0.15 -0.04 6.85 6.87 1a21A1 CYS 184 H -0.44 0.83 0.42 -0.55 8.50 8.76 1a21A1 CYS 184 HA -0.62 0.26 1.03 -0.75 4.58 4.49 1a21A1 CYS 184 HB2 -1.60 -0.00 0.03 -0.04 2.97 1.36 1a21A1 CYS 184 HB3 -0.69 0.03 -0.01 -0.04 2.97 2.26 1a21A1 PHE 185 H -1.20 0.64 0.40 -0.55 8.34 7.63 1a21A1 PHE 185 HA -0.55 0.26 0.81 -0.75 4.62 4.38 1a21A1 PHE 185 HB2 -0.14 0.01 0.08 -0.04 3.15 3.06 1a21A1 PHE 185 HB3 -0.15 -0.05 -0.04 -0.04 3.06 2.78 1a21A1 PHE 185 HD2 -0.16 -0.03 -0.41 -0.04 7.28 6.64 1a21A1 PHE 185 HE2 -0.18 -0.05 -0.21 -0.04 7.38 6.90 1a21A1 PHE 185 HZ -0.40 -0.01 -0.25 -0.04 7.32 6.62 1a21A1 SER 186 H 0.29 0.55 0.40 -0.55 8.46 9.14 1a21A1 SER 186 HA 0.09 0.14 0.64 -0.75 4.49 4.61 1a21A1 SER 186 HB2 0.13 0.11 -0.03 -0.04 3.95 4.12 1a21A1 SER 186 HB3 0.16 0.02 -0.21 -0.04 3.93 3.86 1a21A1 VAL 187 H 0.14 0.15 0.15 -0.55 8.24 8.13 1a21A1 VAL 187 HA 0.20 0.42 1.21 -0.75 4.13 5.21 1a21A1 VAL 187 HB 0.29 0.05 0.01 -0.04 2.12 2.43 1a21A1 VAL 187 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.76 1a21A1 VAL 187 HG23 0.13 -0.01 -0.22 -0.04 0.95 0.81 1a21A1 GLN 188 H 0.32 0.45 0.33 -0.55 8.47 9.01 1a21A1 GLN 188 HA 0.19 0.19 0.79 -0.75 4.36 4.78 1a21A1 GLN 188 HB2 0.26 -0.02 -0.29 -0.04 2.15 2.06 1a21A1 GLN 188 HB3 0.29 -0.05 0.01 -0.04 2.02 2.22 1a21A1 GLN 188 HG2 0.11 0.11 -0.18 -0.04 2.40 2.40 1a21A1 GLN 188 HG3 0.11 0.22 -0.13 -0.04 2.39 2.54 1a21A1 GLN 188 HE21 0.08 -0.09 -0.08 -0.04 6.97 6.84 1a21A1 GLN 188 HE22 0.06 0.30 -0.06 -0.04 7.69 7.95 1a21A1 ALA 189 H 0.12 0.20 0.18 -0.55 8.40 8.34 1a21A1 ALA 189 HA -0.37 0.21 0.87 -0.75 4.34 4.30 1a21A1 ALA 189 HB3 -0.08 -0.00 0.10 -0.04 1.41 1.39 1a21A1 VAL 190 H -0.27 0.65 0.38 -0.55 8.24 8.45 1a21A1 VAL 190 HA -0.09 0.37 0.92 -0.75 4.13 4.57 1a21A1 VAL 190 HB -0.06 -0.06 -0.05 -0.04 2.12 1.91 1a21A1 VAL 190 HG13 -0.04 -0.00 -0.20 -0.04 0.97 0.69 1a21A1 VAL 190 HG23 0.02 -0.01 -0.34 -0.04 0.95 0.58 1a21A1 ILE 191 H -0.13 0.57 0.19 -0.55 8.25 8.33 1a21A1 ILE 191 HA -0.17 0.41 1.06 -0.75 4.18 4.72 1a21A1 ILE 191 HB -0.23 0.06 0.24 -0.04 1.89 1.92 1a21A1 ILE 191 HG12 -0.50 0.08 -0.05 -0.04 1.49 0.98 1a21A1 ILE 191 HG13 -0.38 -0.10 -0.28 -0.04 1.21 0.41 1a21A1 ILE 191 HG23 -0.19 -0.02 0.03 -0.04 0.93 0.71 1a21A1 ILE 191 HD13 -1.10 -0.00 -0.04 -0.04 0.88 -0.30 1a21A1 PRO 192 HA -0.03 0.08 0.42 -0.51 4.44 4.39 1a21A1 PRO 192 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 1a21A1 PRO 192 HB3 -0.02 -0.01 0.06 -0.04 2.02 2.01 1a21A1 PRO 192 HG2 -0.03 -0.01 0.06 -0.04 2.03 2.01 1a21A1 PRO 192 HG3 -0.03 0.03 0.03 -0.04 2.03 2.02 1a21A1 PRO 192 HD2 -0.09 0.44 0.32 -0.04 3.68 4.31 1a21A1 PRO 192 HD3 -0.06 0.09 -0.11 -0.04 3.65 3.53 1a21A1 SER 193 H -0.03 0.11 -0.30 -0.55 8.46 7.69 1a21A1 SER 193 HA -0.00 0.12 0.61 -0.75 4.49 4.46 1a21A1 SER 193 HB2 0.03 -0.02 0.10 -0.04 3.95 4.02 1a21A1 SER 193 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 1a21A1 ARG 194 H -0.04 0.39 -0.24 -0.55 8.46 8.02 1a21A1 ARG 194 HA -0.04 0.01 0.53 -0.75 4.34 4.09 1a21A1 ARG 194 HB2 -0.06 0.09 0.04 -0.04 1.90 1.93 1a21A1 ARG 194 HB3 -0.06 0.11 -0.03 -0.04 1.80 1.79 1a21A1 ARG 194 HG2 -0.07 -0.05 0.07 -0.04 1.67 1.57 1a21A1 ARG 194 HG3 -0.08 -0.11 0.05 -0.04 1.67 1.49 1a21A1 ARG 194 HD2 -0.13 -0.05 0.09 -0.04 3.22 3.09 1a21A1 ARG 194 HD3 -0.09 0.17 0.02 -0.04 3.22 3.28 1a21A1 LYS 195 H -0.04 0.09 0.20 -0.55 8.42 8.12 1a21A1 LYS 195 HA -0.02 0.16 0.60 -0.75 4.32 4.31 1a21A1 LYS 195 HB2 -0.03 -0.02 0.09 -0.04 1.87 1.87 1a21A1 LYS 195 HB3 -0.02 -0.03 0.07 -0.04 1.79 1.78 1a21A1 LYS 195 HG2 -0.01 0.03 -0.01 -0.04 1.46 1.42 1a21A1 LYS 195 HG3 -0.02 0.06 0.02 -0.04 1.46 1.49 1a21A1 LYS 195 HD2 -0.01 0.00 0.01 -0.04 1.69 1.66 1a21A1 LYS 195 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.63 1a21A1 LYS 195 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 1a21A1 LYS 195 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 1a21A1 ARG 196 H -0.04 0.27 0.08 -0.55 8.46 8.22 1a21A1 ARG 196 HA -0.02 0.09 0.48 -0.75 4.34 4.14 1a21A1 ARG 196 HB2 -0.01 -0.05 0.15 -0.04 1.90 1.95 1a21A1 ARG 196 HB3 -0.02 0.07 -0.09 -0.04 1.80 1.72 1a21A1 ARG 196 HG2 -0.03 0.09 -0.23 -0.04 1.67 1.46 1a21A1 ARG 196 HG3 -0.01 -0.01 -0.04 -0.04 1.67 1.57 1a21A1 ARG 196 HD2 -0.03 -0.01 -0.09 -0.04 3.22 3.05 1a21A1 ARG 196 HD3 -0.04 -0.12 0.05 -0.04 3.22 3.07 1a21A1 LYS 197 H -0.02 0.11 0.13 -0.55 8.42 8.09 1a21A1 LYS 197 HA -0.02 0.01 0.35 -0.75 4.32 3.91 1a21A1 LYS 197 HB2 -0.05 0.28 0.00 -0.04 1.87 2.06 1a21A1 LYS 197 HB3 -0.04 0.04 0.22 -0.04 1.79 1.96 1a21A1 LYS 197 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.42 1a21A1 LYS 197 HG3 -0.01 -0.13 -0.10 -0.04 1.46 1.18 1a21A1 LYS 197 HD2 -0.04 0.10 -0.04 -0.04 1.69 1.67 1a21A1 LYS 197 HD3 -0.02 0.09 -0.18 -0.04 1.68 1.53 1a21A1 LYS 197 HE2 0.01 -0.10 -0.01 -0.04 2.99 2.85 1a21A1 LYS 197 HE3 0.03 0.08 0.05 -0.04 2.99 3.10 1a21A1 GLN 198 H -0.03 -0.02 -0.18 -0.55 8.47 7.70 1a21A1 GLN 198 HA -0.06 0.20 0.44 -0.75 4.36 4.18 1a21A1 GLN 198 HB2 -0.02 -0.09 -0.02 -0.04 2.15 1.98 1a21A1 GLN 198 HB3 -0.02 -0.03 -0.16 -0.04 2.02 1.77 1a21A1 GLN 198 HG2 -0.04 0.12 -0.02 -0.04 2.40 2.41 1a21A1 GLN 198 HG3 -0.03 0.02 -0.30 -0.04 2.39 2.04 1a21A1 GLN 198 HE21 -0.01 -0.12 0.00 -0.04 6.97 6.80 1a21A1 GLN 198 HE22 -0.02 0.20 0.00 -0.04 7.69 7.84 1a21A1 ARG 199 H -0.02 0.01 -0.07 -0.55 8.46 7.83 1a21A1 ARG 199 HA -0.02 0.38 1.12 -0.75 4.34 5.06 1a21A1 ARG 199 HB2 0.02 -0.08 -0.04 -0.04 1.90 1.76 1a21A1 ARG 199 HB3 0.04 0.11 0.03 -0.04 1.80 1.94 1a21A1 ARG 199 HG2 0.02 0.10 -0.16 -0.04 1.67 1.59 1a21A1 ARG 199 HG3 0.00 -0.17 -0.35 -0.04 1.67 1.11 1a21A1 ARG 199 HD2 0.04 -0.04 -0.08 -0.04 3.22 3.10 1a21A1 ARG 199 HD3 0.08 0.02 -0.09 -0.04 3.22 3.19 1a21A1 SER 200 H 0.02 0.32 0.22 -0.55 8.46 8.47 1a21A1 SER 200 HA 0.01 0.20 0.70 -0.75 4.49 4.64 1a21A1 SER 200 HB2 0.03 0.06 -0.38 -0.04 3.95 3.63 1a21A1 SER 200 HB3 0.01 -0.12 -0.11 -0.04 3.93 3.66 1a21A1 PRO 201 HA 0.01 0.04 0.55 -0.51 4.44 4.53 1a21A1 PRO 201 HB2 0.03 0.08 0.02 -0.04 2.28 2.36 1a21A1 PRO 201 HB3 0.01 -0.00 0.13 -0.04 2.02 2.12 1a21A1 PRO 201 HG2 0.02 -0.02 0.10 -0.04 2.03 2.09 1a21A1 PRO 201 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1a21A1 PRO 201 HD2 0.04 -0.01 0.04 -0.04 3.68 3.71 1a21A1 PRO 201 HD3 0.02 0.24 0.20 -0.04 3.65 4.07 1a21A1 GLU 202 H 0.00 0.03 0.14 -0.55 8.60 8.23 1a21A1 GLU 202 HA 0.08 0.14 0.51 -0.75 4.29 4.27 1a21A1 GLU 202 HB2 -0.03 -0.06 0.08 -0.04 2.09 2.04 1a21A1 GLU 202 HB3 0.02 0.05 0.00 -0.04 1.99 2.02 1a21A1 GLU 202 HG2 -0.03 0.02 -0.12 -0.04 2.34 2.17 1a21A1 GLU 202 HG3 -0.09 -0.03 -0.00 -0.04 2.34 2.18 1a21A1 SER 203 H 0.10 0.42 0.27 -0.55 8.46 8.71 1a21A1 SER 203 HA 0.05 0.13 0.58 -0.75 4.49 4.48 1a21A1 SER 203 HB2 0.04 -0.05 0.13 -0.04 3.95 4.03 1a21A1 SER 203 HB3 0.08 0.01 -0.03 -0.04 3.93 3.96 1a21A1 LEU 204 H 0.01 0.10 0.16 -0.55 8.37 8.10 1a21A1 LEU 204 HA 0.00 0.04 0.47 -0.75 4.35 4.10 1a21A1 LEU 204 HB2 -0.02 -0.04 0.12 -0.04 1.64 1.66 1a21A1 LEU 204 HB3 -0.02 0.08 0.09 -0.04 1.64 1.74 1a21A1 LEU 204 HG 0.01 -0.01 0.11 -0.04 1.64 1.71 1a21A1 LEU 204 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.93 1a21A1 LEU 204 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 1a21A1 THR 205 H -0.01 0.05 0.17 -0.55 8.28 7.94 1a21A1 THR 205 HA -0.12 0.26 0.69 -0.75 4.39 4.46 1a21A1 THR 205 HB 0.01 -0.06 0.07 -0.04 4.32 4.30 1a21A1 THR 205 HG23 -0.07 0.02 -0.08 -0.04 1.22 1.04 1a21A1 GLU 206 H -0.64 0.57 0.38 -0.55 8.60 8.36 1a21A1 GLU 206 HA -0.37 0.12 0.68 -0.75 4.29 3.97 1a21A1 GLU 206 HB2 -1.15 -0.04 0.02 -0.04 2.09 0.88 1a21A1 GLU 206 HB3 -1.13 0.02 -0.02 -0.04 1.99 0.82 1a21A1 GLU 206 HG2 -0.31 0.07 -0.39 -0.04 2.34 1.67 1a21A1 GLU 206 HG3 -0.48 -0.05 -0.09 -0.04 2.34 1.68 1a21A1 CYS 207 H -0.23 0.26 0.17 -0.55 8.50 8.16 1a21A1 CYS 207 HA -0.36 0.32 1.15 -0.75 4.58 4.94 1a21A1 CYS 207 HB2 -0.07 -0.03 0.03 -0.04 2.97 2.87 1a21A1 CYS 207 HB3 -0.09 0.02 -0.01 -0.04 2.97 2.85 1a21A1 THR 208 H 0.15 0.56 0.20 -0.55 8.28 8.64 1a21A1 THR 208 HA 0.36 0.07 0.19 -0.75 4.39 4.26 1a21A1 THR 208 HB 0.14 0.05 0.10 -0.04 4.32 4.58 1a21A1 THR 208 HG23 0.29 0.01 -0.04 -0.04 1.22 1.44