============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 19 0.840 9.162 25.137 15.843 -99.200 -91.000 TYR 48 0.840 2.205 32.502 20.588 -99.200 -91.000 TRP 59 1.040 12.113 30.415 35.293 -99.200 -91.000 TRP6 59 1.020 11.208 29.377 37.224 -99.200 -91.000 TYR 78 0.840 21.372 32.829 31.370 -99.200 -91.000 PHE 100 1.000 -7.562 39.861 18.499 -99.200 -91.000 PHE 111 1.000 -6.378 24.321 20.307 -99.200 -91.000 TYR 112 0.840 -9.159 28.549 20.203 -99.200 -91.000 TYR 119 0.840 0.688 29.286 26.432 -99.200 -91.000 TYR 120 0.840 -4.557 33.462 32.912 -99.200 -91.000 TYR 122 0.840 2.858 25.952 30.491 -99.200 -91.000 TYR 143 0.840 -5.545 23.798 33.171 -99.200 -91.000 PHE 147 1.000 -13.721 18.997 35.077 -99.200 -91.000 PHE 163 1.000 -9.098 21.025 36.012 -99.200 -91.000 PHE 166 1.000 -4.914 23.965 38.712 -99.200 -91.000 TYR 167 0.840 -6.972 20.041 40.780 -99.200 -91.000 TYR 168 0.840 3.010 16.481 43.029 -99.200 -91.000 PHE 177 1.000 -6.011 4.800 32.499 -99.200 -91.000 TRP 197 1.040 1.525 12.836 39.494 -99.200 -91.000 TRP6 197 1.020 -0.429 12.968 38.170 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4oD1 MET 1 HA 0.00 0.00 0.13 -0.75 4.52 3.90 1a4oD1 MET 1 HB2 0.00 -0.02 -0.06 -0.04 2.15 2.04 1a4oD1 MET 1 HB3 -0.00 -0.01 -0.13 -0.04 2.03 1.85 1a4oD1 MET 1 HG2 0.00 -0.01 0.02 -0.04 2.63 2.60 1a4oD1 MET 1 HG3 0.01 0.03 -0.00 -0.04 2.56 2.55 1a4oD1 MET 1 HE3 -0.00 -0.01 -0.02 -0.04 2.10 2.02 1a4oD1 ASP 2 H 0.00 0.21 0.06 -0.55 8.40 8.12 1a4oD1 ASP 2 HA 0.00 -0.02 0.37 -0.75 4.63 4.23 1a4oD1 ASP 2 HB2 0.00 0.06 -0.24 -0.04 2.71 2.49 1a4oD1 ASP 2 HB3 -0.00 0.12 0.43 -0.04 2.70 3.21 1a4oD1 LYS 3 H 0.00 0.20 0.13 -0.55 8.42 8.20 1a4oD1 LYS 3 HA -0.00 0.14 0.42 -0.75 4.32 4.13 1a4oD1 LYS 3 HB2 0.00 0.13 0.16 -0.04 1.87 2.13 1a4oD1 LYS 3 HB3 0.00 -0.02 0.15 -0.04 1.79 1.88 1a4oD1 LYS 3 HG2 0.00 -0.14 -0.23 -0.04 1.46 1.06 1a4oD1 LYS 3 HG3 0.00 0.07 0.09 -0.04 1.46 1.58 1a4oD1 LYS 3 HD2 0.01 -0.04 0.02 -0.04 1.69 1.63 1a4oD1 LYS 3 HD3 0.01 -0.07 -0.00 -0.04 1.68 1.58 1a4oD1 LYS 3 HE2 0.00 0.16 0.11 -0.04 2.99 3.22 1a4oD1 LYS 3 HE3 0.01 -0.07 0.11 -0.04 2.99 2.99 1a4oD1 ASN 4 H 0.00 0.16 -0.22 -0.55 8.53 7.92 1a4oD1 ASN 4 HA 0.00 0.07 0.80 -0.75 4.76 4.88 1a4oD1 ASN 4 HB2 0.00 0.04 0.11 -0.04 2.88 2.99 1a4oD1 ASN 4 HB3 0.00 0.05 0.21 -0.04 2.79 3.01 1a4oD1 ASN 4 HD21 0.01 0.02 -0.00 -0.04 7.03 7.01 1a4oD1 ASN 4 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 1a4oD1 GLU 5 H 0.00 -0.03 -0.62 -0.55 8.60 7.41 1a4oD1 GLU 5 HA -0.00 0.15 0.63 -0.75 4.29 4.31 1a4oD1 GLU 5 HB2 -0.00 -0.05 -0.08 -0.04 2.09 1.92 1a4oD1 GLU 5 HB3 -0.00 0.27 0.09 -0.04 1.99 2.31 1a4oD1 GLU 5 HG2 -0.00 -0.02 -0.05 -0.04 2.34 2.22 1a4oD1 GLU 5 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.34 1a4oD1 LEU 6 H -0.00 0.18 0.07 -0.55 8.37 8.07 1a4oD1 LEU 6 HA -0.01 0.09 0.50 -0.75 4.35 4.18 1a4oD1 LEU 6 HB2 -0.00 0.05 0.25 -0.04 1.64 1.90 1a4oD1 LEU 6 HB3 -0.01 0.16 0.11 -0.04 1.64 1.86 1a4oD1 LEU 6 HG -0.01 -0.03 -0.00 -0.04 1.64 1.56 1a4oD1 LEU 6 HD13 -0.01 0.00 -0.03 -0.04 0.93 0.85 1a4oD1 LEU 6 HD23 -0.00 0.08 -0.38 -0.04 0.89 0.55 1a4oD1 VAL 7 H 0.00 0.29 0.07 -0.55 8.24 8.05 1a4oD1 VAL 7 HA 0.01 0.14 0.63 -0.75 4.13 4.15 1a4oD1 VAL 7 HB 0.01 -0.06 0.15 -0.04 2.12 2.17 1a4oD1 VAL 7 HG13 0.01 -0.00 -0.14 -0.04 0.97 0.80 1a4oD1 VAL 7 HG23 0.01 0.06 0.05 -0.04 0.95 1.03 1a4oD1 GLN 8 H 0.00 0.10 -0.38 -0.55 8.47 7.64 1a4oD1 GLN 8 HA 0.00 0.05 0.38 -0.75 4.36 4.04 1a4oD1 GLN 8 HB2 0.00 0.05 -0.08 -0.04 2.15 2.08 1a4oD1 GLN 8 HB3 -0.00 0.05 0.03 -0.04 2.02 2.06 1a4oD1 GLN 8 HG2 0.00 0.07 0.02 -0.04 2.40 2.45 1a4oD1 GLN 8 HG3 0.00 -0.00 0.01 -0.04 2.39 2.37 1a4oD1 GLN 8 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.87 1a4oD1 GLN 8 HE22 0.00 0.10 0.03 -0.04 7.69 7.78 1a4oD1 LYS 9 H -0.00 -0.03 -1.15 -0.55 8.42 6.68 1a4oD1 LYS 9 HA -0.01 0.12 0.63 -0.75 4.32 4.30 1a4oD1 LYS 9 HB2 -0.01 0.30 0.24 -0.04 1.87 2.36 1a4oD1 LYS 9 HB3 -0.01 0.03 0.03 -0.04 1.79 1.80 1a4oD1 LYS 9 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 1a4oD1 LYS 9 HG3 -0.01 0.02 -0.01 -0.04 1.46 1.42 1a4oD1 LYS 9 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1a4oD1 LYS 9 HD3 -0.02 -0.07 -0.05 -0.04 1.68 1.50 1a4oD1 LYS 9 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.93 1a4oD1 LYS 9 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.95 1a4oD1 ALA 10 H -0.00 0.27 -0.16 -0.55 8.40 7.95 1a4oD1 ALA 10 HA -0.01 0.00 0.40 -0.75 4.34 3.98 1a4oD1 ALA 10 HB3 0.01 0.06 0.14 -0.04 1.41 1.58 1a4oD1 LYS 11 H 0.00 0.54 -0.02 -0.55 8.42 8.39 1a4oD1 LYS 11 HA 0.01 0.04 0.40 -0.75 4.32 4.01 1a4oD1 LYS 11 HB2 0.00 0.04 -0.02 -0.04 1.87 1.85 1a4oD1 LYS 11 HB3 0.01 0.01 -0.03 -0.04 1.79 1.74 1a4oD1 LYS 11 HG2 0.02 -0.00 -0.01 -0.04 1.46 1.43 1a4oD1 LYS 11 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 1a4oD1 LYS 11 HD2 0.02 -0.06 -0.11 -0.04 1.69 1.50 1a4oD1 LYS 11 HD3 0.01 0.05 -0.18 -0.04 1.68 1.52 1a4oD1 LYS 11 HE2 0.01 0.01 -0.05 -0.04 2.99 2.93 1a4oD1 LYS 11 HE3 0.01 -0.04 -0.07 -0.04 2.99 2.86 1a4oD1 LEU 12 H -0.01 0.19 -0.77 -0.55 8.37 7.23 1a4oD1 LEU 12 HA -0.02 0.05 0.42 -0.75 4.35 4.04 1a4oD1 LEU 12 HB2 -0.02 0.06 0.06 -0.04 1.64 1.70 1a4oD1 LEU 12 HB3 -0.02 0.21 0.09 -0.04 1.64 1.87 1a4oD1 LEU 12 HG -0.03 -0.02 -0.23 -0.04 1.64 1.32 1a4oD1 LEU 12 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.86 1a4oD1 LEU 12 HD23 -0.02 -0.00 0.01 -0.04 0.89 0.84 1a4oD1 ALA 13 H -0.04 0.48 -0.08 -0.55 8.40 8.21 1a4oD1 ALA 13 HA -0.09 0.00 0.44 -0.75 4.34 3.94 1a4oD1 ALA 13 HB3 -0.08 0.08 0.08 -0.04 1.41 1.45 1a4oD1 GLU 14 H -0.08 0.49 -0.22 -0.55 8.60 8.25 1a4oD1 GLU 14 HA -0.44 0.00 0.22 -0.75 4.29 3.32 1a4oD1 GLU 14 HB2 0.03 0.01 0.05 -0.04 2.09 2.13 1a4oD1 GLU 14 HB3 -0.01 0.19 0.08 -0.04 1.99 2.21 1a4oD1 GLU 14 HG2 0.06 0.00 -0.17 -0.04 2.34 2.20 1a4oD1 GLU 14 HG3 0.26 -0.04 -0.04 -0.04 2.34 2.47 1a4oD1 GLN 15 H -0.06 0.39 -0.31 -0.55 8.47 7.94 1a4oD1 GLN 15 HA -0.03 0.04 0.52 -0.75 4.36 4.14 1a4oD1 GLN 15 HB2 -0.03 0.11 0.12 -0.04 2.15 2.31 1a4oD1 GLN 15 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.96 1a4oD1 GLN 15 HG2 -0.00 -0.04 0.04 -0.04 2.40 2.35 1a4oD1 GLN 15 HG3 -0.01 0.14 0.06 -0.04 2.39 2.53 1a4oD1 GLN 15 HE21 -0.00 -0.04 -0.05 -0.04 6.97 6.83 1a4oD1 GLN 15 HE22 -0.00 0.02 -0.09 -0.04 7.69 7.58 1a4oD1 ALA 16 H -0.12 0.34 -0.56 -0.55 8.40 7.51 1a4oD1 ALA 16 HA -0.06 0.18 0.87 -0.75 4.34 4.57 1a4oD1 ALA 16 HB3 -0.06 -0.01 0.15 -0.04 1.41 1.44 1a4oD1 GLU 17 H -0.19 0.37 -0.42 -0.55 8.60 7.82 1a4oD1 GLU 17 HA -0.34 0.06 0.30 -0.75 4.29 3.56 1a4oD1 GLU 17 HB2 -0.02 0.00 -0.05 -0.04 2.09 1.98 1a4oD1 GLU 17 HB3 -0.05 0.19 -0.19 -0.04 1.99 1.89 1a4oD1 GLU 17 HG2 0.08 -0.06 0.15 -0.04 2.34 2.48 1a4oD1 GLU 17 HG3 0.04 -0.01 0.02 -0.04 2.34 2.35 1a4oD1 ARG 18 H -0.21 0.24 -0.88 -0.55 8.46 7.06 1a4oD1 ARG 18 HA -0.09 0.02 0.45 -0.75 4.34 3.97 1a4oD1 ARG 18 HB2 -0.11 -0.08 0.18 -0.04 1.90 1.85 1a4oD1 ARG 18 HB3 -0.06 -0.11 0.07 -0.04 1.80 1.65 1a4oD1 ARG 18 HG2 -0.09 0.39 0.06 -0.04 1.67 1.99 1a4oD1 ARG 18 HG3 -0.07 -0.02 0.08 -0.04 1.67 1.62 1a4oD1 ARG 18 HD2 -0.04 -0.02 0.03 -0.04 3.22 3.15 1a4oD1 ARG 18 HD3 -0.04 0.05 0.05 -0.04 3.22 3.24 1a4oD1 TYR 19 H 0.06 0.26 0.26 -0.55 8.29 8.32 1a4oD1 TYR 19 HA -0.03 0.16 0.78 -0.75 4.56 4.72 1a4oD1 TYR 19 HB2 -0.02 0.05 0.07 -0.04 3.06 3.12 1a4oD1 TYR 19 HB3 -0.03 0.01 0.04 -0.04 2.98 2.96 1a4oD1 TYR 19 HD2 -0.01 -0.02 -0.00 -0.04 7.15 7.08 1a4oD1 TYR 19 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 1a4oD1 ASP 20 H 0.04 0.17 0.07 -0.55 8.40 8.13 1a4oD1 ASP 20 HA -0.03 0.12 0.47 -0.75 4.63 4.44 1a4oD1 ASP 20 HB2 0.00 -0.01 0.06 -0.04 2.71 2.72 1a4oD1 ASP 20 HB3 -0.01 0.07 0.03 -0.04 2.70 2.75 1a4oD1 ASP 21 H -0.02 0.10 -0.38 -0.55 8.40 7.54 1a4oD1 ASP 21 HA -0.03 0.11 0.46 -0.75 4.63 4.41 1a4oD1 ASP 21 HB2 -0.05 0.13 -0.02 -0.04 2.71 2.72 1a4oD1 ASP 21 HB3 -0.04 0.03 -0.05 -0.04 2.70 2.60 1a4oD1 MET 22 H -0.03 0.15 -0.35 -0.55 8.47 7.69 1a4oD1 MET 22 HA -0.02 0.02 0.48 -0.75 4.52 4.25 1a4oD1 MET 22 HB2 -0.02 0.10 0.09 -0.04 2.15 2.29 1a4oD1 MET 22 HB3 0.12 0.09 0.08 -0.04 2.03 2.28 1a4oD1 MET 22 HG2 0.06 0.02 -0.02 -0.04 2.63 2.65 1a4oD1 MET 22 HG3 0.02 0.01 0.08 -0.04 2.56 2.64 1a4oD1 MET 22 HE3 0.08 0.01 -0.07 -0.04 2.10 2.09 1a4oD1 ALA 23 H -0.10 0.44 -0.27 -0.55 8.40 7.91 1a4oD1 ALA 23 HA -0.41 0.06 0.47 -0.75 4.34 3.71 1a4oD1 ALA 23 HB3 -0.62 0.04 0.01 -0.04 1.41 0.80 1a4oD1 ALA 24 H -0.09 0.32 -0.31 -0.55 8.40 7.77 1a4oD1 ALA 24 HA -0.03 0.05 0.38 -0.75 4.34 3.99 1a4oD1 ALA 24 HB3 -0.03 0.05 0.15 -0.04 1.41 1.54 1a4oD1 CYS 25 H -0.03 0.68 0.06 -0.55 8.50 8.66 1a4oD1 CYS 25 HA -0.01 -0.00 0.37 -0.75 4.58 4.19 1a4oD1 CYS 25 HB2 -0.01 -0.01 0.08 -0.04 2.97 2.99 1a4oD1 CYS 25 HB3 -0.01 0.21 0.20 -0.04 2.97 3.33 1a4oD1 MET 26 H -0.02 0.36 -0.53 -0.55 8.47 7.74 1a4oD1 MET 26 HA 0.01 -0.01 0.59 -0.75 4.52 4.37 1a4oD1 MET 26 HB2 0.02 0.16 0.11 -0.04 2.15 2.40 1a4oD1 MET 26 HB3 0.08 -0.07 0.01 -0.04 2.03 2.00 1a4oD1 MET 26 HG2 0.02 0.23 0.09 -0.04 2.63 2.93 1a4oD1 MET 26 HG3 0.06 0.03 -0.22 -0.04 2.56 2.38 1a4oD1 MET 26 HE3 0.04 -0.02 0.02 -0.04 2.10 2.10 1a4oD1 LYS 27 H 0.01 0.50 -0.14 -0.55 8.42 8.24 1a4oD1 LYS 27 HA 0.04 0.02 0.52 -0.75 4.32 4.14 1a4oD1 LYS 27 HB2 0.12 0.12 0.14 -0.04 1.87 2.21 1a4oD1 LYS 27 HB3 0.01 0.07 0.18 -0.04 1.79 2.01 1a4oD1 LYS 27 HG2 -0.06 -0.02 -0.08 -0.04 1.46 1.26 1a4oD1 LYS 27 HG3 0.04 -0.03 -0.00 -0.04 1.46 1.42 1a4oD1 LYS 27 HD2 0.06 -0.03 -0.04 -0.04 1.69 1.63 1a4oD1 LYS 27 HD3 -0.00 -0.01 -0.06 -0.04 1.68 1.57 1a4oD1 LYS 27 HE2 -0.05 0.02 -0.05 -0.04 2.99 2.87 1a4oD1 LYS 27 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 1a4oD1 SER 28 H -0.02 0.57 -0.08 -0.55 8.46 8.39 1a4oD1 SER 28 HA -0.04 0.05 0.25 -0.75 4.49 3.99 1a4oD1 SER 28 HB2 -0.02 0.06 0.14 -0.04 3.95 4.09 1a4oD1 SER 28 HB3 -0.02 -0.02 -0.02 -0.04 3.93 3.83 1a4oD1 VAL 29 H -0.02 0.43 -0.16 -0.55 8.24 7.95 1a4oD1 VAL 29 HA -0.02 -0.05 0.35 -0.75 4.13 3.65 1a4oD1 VAL 29 HB -0.00 0.07 0.15 -0.04 2.12 2.29 1a4oD1 VAL 29 HG13 -0.00 -0.01 -0.20 -0.04 0.97 0.72 1a4oD1 VAL 29 HG23 -0.00 -0.06 0.06 -0.04 0.95 0.90 1a4oD1 THR 30 H -0.05 0.48 -0.41 -0.55 8.28 7.75 1a4oD1 THR 30 HA -0.08 -0.02 0.35 -0.75 4.39 3.89 1a4oD1 THR 30 HB -0.04 0.20 0.15 -0.04 4.32 4.59 1a4oD1 THR 30 HG23 -0.20 0.03 -0.02 -0.04 1.22 1.00 1a4oD1 GLU 31 H -0.21 0.64 -0.24 -0.55 8.60 8.25 1a4oD1 GLU 31 HA -1.24 0.14 0.70 -0.75 4.29 3.14 1a4oD1 GLU 31 HB2 -0.40 -0.05 0.16 -0.04 2.09 1.76 1a4oD1 GLU 31 HB3 -0.60 -0.09 0.03 -0.04 1.99 1.28 1a4oD1 GLU 31 HG2 -0.15 0.36 0.01 -0.04 2.34 2.52 1a4oD1 GLU 31 HG3 -0.09 -0.02 -0.06 -0.04 2.34 2.12 1a4oD1 GLN 32 H -0.07 0.25 -0.94 -0.55 8.47 7.16 1a4oD1 GLN 32 HA 0.04 0.04 0.59 -0.75 4.36 4.28 1a4oD1 GLN 32 HB2 -0.01 0.14 0.12 -0.04 2.15 2.36 1a4oD1 GLN 32 HB3 0.01 -0.10 0.28 -0.04 2.02 2.18 1a4oD1 GLN 32 HG2 0.01 -0.15 0.09 -0.04 2.40 2.32 1a4oD1 GLN 32 HG3 0.02 0.01 0.07 -0.04 2.39 2.44 1a4oD1 GLN 32 HE21 -0.01 -0.10 -0.16 -0.04 6.97 6.67 1a4oD1 GLN 32 HE22 -0.01 0.23 -0.14 -0.04 7.69 7.72 1a4oD1 GLY 33 H 0.04 0.12 0.16 -0.55 8.43 8.20 1a4oD1 GLY 33 HA2 0.09 0.15 0.81 -0.51 4.01 4.54 1a4oD1 GLY 33 HA3 0.04 -0.05 0.33 -0.51 4.01 3.83 1a4oD1 ALA 34 H 0.09 0.10 0.03 -0.55 8.40 8.08 1a4oD1 ALA 34 HA 0.03 0.16 0.32 -0.75 4.34 4.10 1a4oD1 ALA 34 HB3 0.06 -0.04 0.10 -0.04 1.41 1.49 1a4oD1 GLU 35 H 0.01 0.21 0.08 -0.55 8.60 8.36 1a4oD1 GLU 35 HA 0.05 0.08 0.30 -0.75 4.29 3.95 1a4oD1 GLU 35 HB2 0.02 -0.01 -0.13 -0.04 2.09 1.94 1a4oD1 GLU 35 HB3 0.02 0.13 0.23 -0.04 1.99 2.33 1a4oD1 GLU 35 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.27 1a4oD1 GLU 35 HG3 0.02 -0.07 -0.14 -0.04 2.34 2.11 1a4oD1 LEU 36 H 0.05 0.12 0.01 -0.55 8.37 8.01 1a4oD1 LEU 36 HA 0.02 0.12 0.54 -0.75 4.35 4.27 1a4oD1 LEU 36 HB2 0.07 -0.00 0.06 -0.04 1.64 1.72 1a4oD1 LEU 36 HB3 0.02 -0.08 -0.26 -0.04 1.64 1.28 1a4oD1 LEU 36 HG 0.01 -0.03 -0.16 -0.04 1.64 1.43 1a4oD1 LEU 36 HD13 -0.00 0.02 -0.25 -0.04 0.93 0.65 1a4oD1 LEU 36 HD23 -0.00 0.01 -0.05 -0.04 0.89 0.81 1a4oD1 SER 37 H 0.01 0.22 0.18 -0.55 8.46 8.32 1a4oD1 SER 37 HA 0.00 0.11 0.38 -0.75 4.49 4.23 1a4oD1 SER 37 HB2 0.01 0.17 0.18 -0.04 3.95 4.27 1a4oD1 SER 37 HB3 0.01 -0.13 0.16 -0.04 3.93 3.93 1a4oD1 ASN 38 H -0.01 0.20 0.20 -0.55 8.53 8.37 1a4oD1 ASN 38 HA -0.05 0.11 0.41 -0.75 4.76 4.47 1a4oD1 ASN 38 HB2 -0.01 -0.00 0.18 -0.04 2.88 3.01 1a4oD1 ASN 38 HB3 0.00 0.04 -0.03 -0.04 2.79 2.76 1a4oD1 ASN 38 HD21 -0.01 0.02 0.03 -0.04 7.03 7.04 1a4oD1 ASN 38 HD22 0.00 0.01 0.03 -0.04 7.74 7.75 1a4oD1 GLU 39 H 0.01 0.04 -0.43 -0.55 8.60 7.67 1a4oD1 GLU 39 HA 0.03 0.09 0.44 -0.75 4.29 4.09 1a4oD1 GLU 39 HB2 0.02 0.02 0.05 -0.04 2.09 2.14 1a4oD1 GLU 39 HB3 0.02 -0.04 0.01 -0.04 1.99 1.93 1a4oD1 GLU 39 HG2 0.03 -0.00 -0.20 -0.04 2.34 2.12 1a4oD1 GLU 39 HG3 0.03 0.03 0.01 -0.04 2.34 2.36 1a4oD1 GLU 40 H 0.02 0.16 -0.09 -0.55 8.60 8.14 1a4oD1 GLU 40 HA 0.03 0.02 0.43 -0.75 4.29 4.02 1a4oD1 GLU 40 HB2 0.02 0.04 -0.09 -0.04 2.09 2.02 1a4oD1 GLU 40 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 1a4oD1 GLU 40 HG2 0.02 -0.02 0.03 -0.04 2.34 2.32 1a4oD1 GLU 40 HG3 0.01 -0.09 0.08 -0.04 2.34 2.30 1a4oD1 ARG 41 H 0.00 0.54 -0.44 -0.55 8.46 8.00 1a4oD1 ARG 41 HA 0.01 0.05 0.35 -0.75 4.34 4.00 1a4oD1 ARG 41 HB2 -0.10 0.23 -0.11 -0.04 1.90 1.88 1a4oD1 ARG 41 HB3 -0.09 0.14 0.13 -0.04 1.80 1.93 1a4oD1 ARG 41 HG2 -0.74 -0.03 -0.18 -0.04 1.67 0.67 1a4oD1 ARG 41 HG3 -0.71 -0.02 -0.03 -0.04 1.67 0.87 1a4oD1 ARG 41 HD2 -0.43 0.04 0.01 -0.04 3.22 2.79 1a4oD1 ARG 41 HD3 -0.25 0.00 0.00 -0.04 3.22 2.94 1a4oD1 ASN 42 H 0.06 0.47 0.01 -0.55 8.53 8.53 1a4oD1 ASN 42 HA 0.32 0.07 0.63 -0.75 4.76 5.03 1a4oD1 ASN 42 HB2 0.15 0.04 0.12 -0.04 2.88 3.15 1a4oD1 ASN 42 HB3 0.10 0.06 0.04 -0.04 2.79 2.95 1a4oD1 ASN 42 HD21 0.09 0.03 -0.01 -0.04 7.03 7.11 1a4oD1 ASN 42 HD22 0.31 0.00 0.04 -0.04 7.74 8.06 1a4oD1 LEU 43 H 0.08 0.38 -0.26 -0.55 8.37 8.03 1a4oD1 LEU 43 HA 0.09 -0.02 0.30 -0.75 4.35 3.97 1a4oD1 LEU 43 HB2 0.06 0.28 0.29 -0.04 1.64 2.22 1a4oD1 LEU 43 HB3 0.06 0.05 -0.02 -0.04 1.64 1.69 1a4oD1 LEU 43 HG 0.05 -0.05 -0.03 -0.04 1.64 1.57 1a4oD1 LEU 43 HD13 0.06 0.00 0.01 -0.04 0.93 0.95 1a4oD1 LEU 43 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.76 1a4oD1 LEU 44 H 0.13 0.30 -0.69 -0.55 8.37 7.57 1a4oD1 LEU 44 HA 0.16 0.02 0.43 -0.75 4.35 4.21 1a4oD1 LEU 44 HB2 0.13 0.04 0.08 -0.04 1.64 1.84 1a4oD1 LEU 44 HB3 0.19 0.35 0.20 -0.04 1.64 2.34 1a4oD1 LEU 44 HG 0.27 -0.05 -0.33 -0.04 1.64 1.49 1a4oD1 LEU 44 HD13 0.19 -0.01 -0.06 -0.04 0.93 1.02 1a4oD1 LEU 44 HD23 0.17 0.00 -0.03 -0.04 0.89 1.00 1a4oD1 SER 45 H 0.29 0.33 -0.02 -0.55 8.46 8.51 1a4oD1 SER 45 HA 0.28 0.02 0.42 -0.75 4.49 4.45 1a4oD1 SER 45 HB2 0.50 0.06 0.16 -0.04 3.95 4.64 1a4oD1 SER 45 HB3 0.20 0.02 0.08 -0.04 3.93 4.19 1a4oD1 VAL 46 H 0.14 0.83 -0.13 -0.55 8.24 8.53 1a4oD1 VAL 46 HA 0.04 0.04 0.40 -0.75 4.13 3.86 1a4oD1 VAL 46 HB 0.08 0.01 -0.00 -0.04 2.12 2.17 1a4oD1 VAL 46 HG13 0.12 0.04 -0.04 -0.04 0.97 1.04 1a4oD1 VAL 46 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.86 1a4oD1 ALA 47 H 0.10 0.45 -0.21 -0.55 8.40 8.20 1a4oD1 ALA 47 HA 0.09 -0.01 0.36 -0.75 4.34 4.02 1a4oD1 ALA 47 HB3 0.00 0.03 -0.05 -0.04 1.41 1.35 1a4oD1 TYR 48 H 0.15 0.63 -0.01 -0.55 8.29 8.51 1a4oD1 TYR 48 HA 0.04 -0.03 0.39 -0.75 4.56 4.21 1a4oD1 TYR 48 HB2 0.10 0.19 0.11 -0.04 3.06 3.42 1a4oD1 TYR 48 HB3 0.08 -0.03 0.00 -0.04 2.98 2.99 1a4oD1 TYR 48 HD2 -0.04 0.04 0.04 -0.04 7.15 7.15 1a4oD1 TYR 48 HE2 -0.07 0.03 -0.01 -0.04 6.85 6.76 1a4oD1 LYS 49 H 0.13 0.39 -0.61 -0.55 8.42 7.78 1a4oD1 LYS 49 HA 0.22 0.06 0.76 -0.75 4.32 4.61 1a4oD1 LYS 49 HB2 0.08 -0.06 0.07 -0.04 1.87 1.92 1a4oD1 LYS 49 HB3 0.14 0.08 0.06 -0.04 1.79 2.02 1a4oD1 LYS 49 HG2 0.04 0.13 0.09 -0.04 1.46 1.69 1a4oD1 LYS 49 HG3 -0.02 0.05 -0.12 -0.04 1.46 1.33 1a4oD1 LYS 49 HD2 0.01 -0.04 -0.07 -0.04 1.69 1.56 1a4oD1 LYS 49 HD3 0.02 -0.03 -0.06 -0.04 1.68 1.57 1a4oD1 LYS 49 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.86 1a4oD1 LYS 49 HE3 -0.04 0.02 -0.07 -0.04 2.99 2.85 1a4oD1 ASN 50 H -0.09 0.56 0.02 -0.55 8.53 8.46 1a4oD1 ASN 50 HA -0.15 0.07 0.53 -0.75 4.76 4.44 1a4oD1 ASN 50 HB2 -0.53 0.13 0.23 -0.04 2.88 2.67 1a4oD1 ASN 50 HB3 -0.54 -0.07 0.01 -0.04 2.79 2.15 1a4oD1 ASN 50 HD21 -0.45 -0.07 -0.03 -0.04 7.03 6.43 1a4oD1 ASN 50 HD22 -0.63 0.14 -0.10 -0.04 7.74 7.11 1a4oD1 VAL 51 H -0.03 0.46 -0.14 -0.55 8.24 7.97 1a4oD1 VAL 51 HA 0.02 0.05 0.46 -0.75 4.13 3.90 1a4oD1 VAL 51 HB -0.01 0.09 0.06 -0.04 2.12 2.22 1a4oD1 VAL 51 HG13 0.02 0.00 -0.18 -0.04 0.97 0.76 1a4oD1 VAL 51 HG23 -0.01 0.01 -0.14 -0.04 0.95 0.77 1a4oD1 VAL 52 H 0.13 0.53 -0.03 -0.55 8.24 8.33 1a4oD1 VAL 52 HA 0.09 0.05 0.55 -0.75 4.13 4.07 1a4oD1 VAL 52 HB 0.30 0.04 0.17 -0.04 2.12 2.58 1a4oD1 VAL 52 HG13 0.37 0.05 0.13 -0.04 0.97 1.48 1a4oD1 VAL 52 HG23 0.30 -0.00 0.01 -0.04 0.95 1.21 1a4oD1 GLY 53 H 0.05 0.38 -0.30 -0.55 8.43 8.02 1a4oD1 GLY 53 HA2 -0.07 -0.02 0.30 -0.51 4.01 3.71 1a4oD1 GLY 53 HA3 -0.02 0.24 0.30 -0.51 4.01 4.01 1a4oD1 ALA 54 H 0.00 0.33 -0.46 -0.55 8.40 7.72 1a4oD1 ALA 54 HA 0.00 0.02 0.50 -0.75 4.34 4.10 1a4oD1 ALA 54 HB3 0.02 0.06 0.16 -0.04 1.41 1.61 1a4oD1 ARG 55 H 0.02 0.43 -0.13 -0.55 8.46 8.23 1a4oD1 ARG 55 HA 0.04 -0.03 0.42 -0.75 4.34 4.02 1a4oD1 ARG 55 HB2 0.03 0.15 0.20 -0.04 1.90 2.23 1a4oD1 ARG 55 HB3 0.05 -0.00 -0.01 -0.04 1.80 1.79 1a4oD1 ARG 55 HG2 0.04 -0.03 -0.06 -0.04 1.67 1.58 1a4oD1 ARG 55 HG3 0.05 -0.04 0.06 -0.04 1.67 1.70 1a4oD1 ARG 55 HD2 0.04 -0.10 -0.04 -0.04 3.22 3.07 1a4oD1 ARG 55 HD3 0.04 0.37 0.13 -0.04 3.22 3.72 1a4oD1 ARG 56 H -0.02 0.60 -0.10 -0.55 8.46 8.39 1a4oD1 ARG 56 HA 0.01 0.04 0.47 -0.75 4.34 4.10 1a4oD1 ARG 56 HB2 -0.13 0.05 0.06 -0.04 1.90 1.84 1a4oD1 ARG 56 HB3 -0.16 -0.01 -0.05 -0.04 1.80 1.55 1a4oD1 ARG 56 HG2 -0.22 0.01 0.01 -0.04 1.67 1.43 1a4oD1 ARG 56 HG3 -0.13 0.16 -0.05 -0.04 1.67 1.60 1a4oD1 ARG 56 HD2 -1.00 -0.04 -0.06 -0.04 3.22 2.08 1a4oD1 ARG 56 HD3 -0.65 -0.03 -0.11 -0.04 3.22 2.39 1a4oD1 SER 57 H -0.00 0.52 -0.25 -0.55 8.46 8.19 1a4oD1 SER 57 HA 0.01 0.00 0.48 -0.75 4.49 4.23 1a4oD1 SER 57 HB2 -0.01 0.07 0.19 -0.04 3.95 4.15 1a4oD1 SER 57 HB3 0.01 0.23 0.30 -0.04 3.93 4.42 1a4oD1 SER 58 H 0.02 0.60 0.05 -0.55 8.46 8.59 1a4oD1 SER 58 HA -0.03 -0.05 0.28 -0.75 4.49 3.94 1a4oD1 SER 58 HB2 0.03 0.08 0.21 -0.04 3.95 4.23 1a4oD1 SER 58 HB3 -0.07 -0.05 -0.02 -0.04 3.93 3.75 1a4oD1 TRP 59 H 0.21 0.79 -0.13 -0.55 7.97 8.29 1a4oD1 TRP 59 HA -0.09 -0.08 0.35 -0.75 4.62 4.06 1a4oD1 TRP 59 HB2 -0.05 0.12 0.12 -0.04 3.23 3.38 1a4oD1 TRP 59 HB3 -0.05 0.10 0.08 -0.04 3.23 3.31 1a4oD1 TRP 59 HD1 -0.04 -0.11 -0.02 -0.04 7.22 7.01 1a4oD1 TRP 59 HE1 -0.01 0.01 0.02 -0.04 10.20 10.18 1a4oD1 TRP 59 HE3 -0.04 0.03 -0.22 -0.04 7.59 7.31 1a4oD1 TRP 59 HZ2 -0.01 -0.00 -0.00 -0.04 7.44 7.39 1a4oD1 TRP 59 HZ3 -0.02 -0.00 -0.05 -0.04 7.13 7.01 1a4oD1 TRP 59 HH2 -0.01 0.07 0.01 -0.04 7.19 7.22 1a4oD1 ARG 60 H 0.20 0.56 -0.21 -0.55 8.46 8.46 1a4oD1 ARG 60 HA 0.06 0.03 0.46 -0.75 4.34 4.13 1a4oD1 ARG 60 HB2 0.04 0.08 0.25 -0.04 1.90 2.24 1a4oD1 ARG 60 HB3 0.04 -0.09 0.03 -0.04 1.80 1.74 1a4oD1 ARG 60 HG2 0.16 -0.06 0.05 -0.04 1.67 1.78 1a4oD1 ARG 60 HG3 0.17 0.38 0.17 -0.04 1.67 2.36 1a4oD1 ARG 60 HD2 0.03 -0.03 0.07 -0.04 3.22 3.25 1a4oD1 ARG 60 HD3 0.04 -0.06 0.02 -0.04 3.22 3.17 1a4oD1 VAL 61 H -0.03 0.44 0.05 -0.55 8.24 8.15 1a4oD1 VAL 61 HA -0.06 -0.00 0.48 -0.75 4.13 3.79 1a4oD1 VAL 61 HB -0.03 -0.02 0.11 -0.04 2.12 2.14 1a4oD1 VAL 61 HG13 -0.04 0.09 0.07 -0.04 0.97 1.05 1a4oD1 VAL 61 HG23 -0.05 -0.01 -0.14 -0.04 0.95 0.70 1a4oD1 VAL 62 H -0.16 0.62 -0.06 -0.55 8.24 8.08 1a4oD1 VAL 62 HA -0.13 -0.01 0.42 -0.75 4.13 3.65 1a4oD1 VAL 62 HB -0.25 -0.05 0.08 -0.04 2.12 1.86 1a4oD1 VAL 62 HG13 -0.35 0.14 -0.00 -0.04 0.97 0.71 1a4oD1 VAL 62 HG23 -0.19 -0.01 0.04 -0.04 0.95 0.74 1a4oD1 SER 63 H -0.32 0.47 -0.50 -0.55 8.46 7.56 1a4oD1 SER 63 HA -0.31 0.06 0.63 -0.75 4.49 4.12 1a4oD1 SER 63 HB2 -0.48 0.20 0.18 -0.04 3.95 3.80 1a4oD1 SER 63 HB3 -0.41 -0.08 0.06 -0.04 3.93 3.46 1a4oD1 SER 64 H -0.14 0.45 0.03 -0.55 8.46 8.25 1a4oD1 SER 64 HA -0.07 0.06 0.64 -0.75 4.49 4.36 1a4oD1 SER 64 HB2 -0.04 -0.03 0.13 -0.04 3.95 3.96 1a4oD1 SER 64 HB3 -0.07 0.09 0.25 -0.04 3.93 4.16 1a4oD1 ILE 65 H -0.09 0.55 0.04 -0.55 8.25 8.20 1a4oD1 ILE 65 HA -0.04 0.04 0.28 -0.75 4.18 3.71 1a4oD1 ILE 65 HB -0.07 0.09 0.02 -0.04 1.89 1.90 1a4oD1 ILE 65 HG12 -0.03 -0.06 0.03 -0.04 1.49 1.38 1a4oD1 ILE 65 HG13 -0.06 0.27 0.14 -0.04 1.21 1.51 1a4oD1 ILE 65 HG23 -0.02 -0.02 0.00 -0.04 0.93 0.85 1a4oD1 ILE 65 HD13 -0.03 -0.04 -0.07 -0.04 0.88 0.70 1a4oD1 GLU 66 H -0.12 0.04 -0.65 -0.55 8.60 7.32 1a4oD1 GLU 66 HA -0.06 0.03 0.60 -0.75 4.29 4.11 1a4oD1 GLU 66 HB2 -0.14 0.22 0.15 -0.04 2.09 2.27 1a4oD1 GLU 66 HB3 -0.15 0.06 0.09 -0.04 1.99 1.95 1a4oD1 GLU 66 HG2 -0.06 -0.02 -0.08 -0.04 2.34 2.14 1a4oD1 GLU 66 HG3 -0.06 -0.10 -0.12 -0.04 2.34 2.02 1a4oD1 GLN 67 H -0.07 0.37 -0.29 -0.55 8.47 7.93 1a4oD1 GLN 67 HA -0.04 0.07 0.70 -0.75 4.36 4.33 1a4oD1 GLN 67 HB2 -0.04 -0.08 0.10 -0.04 2.15 2.09 1a4oD1 GLN 67 HB3 -0.06 0.17 0.18 -0.04 2.02 2.28 1a4oD1 GLN 67 HG2 -0.03 -0.06 -0.30 -0.04 2.40 1.97 1a4oD1 GLN 67 HG3 -0.03 -0.07 0.00 -0.04 2.39 2.25 1a4oD1 GLN 67 HE21 -0.03 -0.09 0.10 -0.04 6.97 6.91 1a4oD1 GLN 67 HE22 -0.03 -0.03 0.07 -0.04 7.69 7.65 1a4oD1 LYS 68 H -0.04 0.42 -0.15 -0.55 8.42 8.10 1a4oD1 LYS 68 HA -0.02 0.18 0.64 -0.75 4.32 4.37 1a4oD1 LYS 68 HB2 -0.03 0.10 0.02 -0.04 1.87 1.93 1a4oD1 LYS 68 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 1a4oD1 LYS 68 HG2 -0.01 -0.02 -0.01 -0.04 1.46 1.37 1a4oD1 LYS 68 HG3 -0.02 0.01 -0.16 -0.04 1.46 1.26 1a4oD1 LYS 68 HD2 -0.02 0.03 -0.03 -0.04 1.69 1.63 1a4oD1 LYS 68 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.57 1a4oD1 LYS 68 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1a4oD1 LYS 68 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1a4oD1 GLU 73 HA -0.01 0.10 0.26 -0.75 4.29 3.88 1a4oD1 GLU 73 HB2 -0.01 0.07 0.10 -0.04 2.09 2.21 1a4oD1 GLU 73 HB3 -0.00 -0.12 0.14 -0.04 1.99 1.96 1a4oD1 GLU 73 HG2 -0.00 0.05 0.00 -0.04 2.34 2.35 1a4oD1 GLU 73 HG3 -0.00 0.03 0.00 -0.04 2.34 2.33 1a4oD1 LYS 74 H -0.00 0.23 0.17 -0.55 8.42 8.26 1a4oD1 LYS 74 HA -0.00 0.05 0.58 -0.75 4.32 4.19 1a4oD1 LYS 74 HB2 -0.00 0.04 0.20 -0.04 1.87 2.06 1a4oD1 LYS 74 HB3 -0.00 0.05 0.03 -0.04 1.79 1.82 1a4oD1 LYS 74 HG2 -0.00 -0.05 0.14 -0.04 1.46 1.51 1a4oD1 LYS 74 HG3 -0.00 0.03 0.09 -0.04 1.46 1.53 1a4oD1 LYS 74 HD2 -0.00 0.02 0.03 -0.04 1.69 1.69 1a4oD1 LYS 74 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 1a4oD1 LYS 74 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.87 1a4oD1 LYS 74 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1a4oD1 LYS 75 H -0.01 0.20 -0.09 -0.55 8.42 7.96 1a4oD1 LYS 75 HA -0.00 0.03 0.40 -0.75 4.32 3.99 1a4oD1 LYS 75 HB2 -0.01 -0.05 0.07 -0.04 1.87 1.84 1a4oD1 LYS 75 HB3 -0.01 0.14 0.03 -0.04 1.79 1.91 1a4oD1 LYS 75 HG2 -0.01 0.11 0.01 -0.04 1.46 1.52 1a4oD1 LYS 75 HG3 -0.00 -0.06 0.06 -0.04 1.46 1.41 1a4oD1 LYS 75 HD2 -0.01 -0.06 -0.09 -0.04 1.69 1.49 1a4oD1 LYS 75 HD3 -0.01 0.11 -0.16 -0.04 1.68 1.58 1a4oD1 LYS 75 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 1a4oD1 LYS 75 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1a4oD1 GLN 76 H -0.01 0.18 -0.88 -0.55 8.47 7.21 1a4oD1 GLN 76 HA -0.02 0.13 0.72 -0.75 4.36 4.45 1a4oD1 GLN 76 HB2 -0.02 0.21 -0.03 -0.04 2.15 2.27 1a4oD1 GLN 76 HB3 -0.01 0.10 0.18 -0.04 2.02 2.26 1a4oD1 GLN 76 HG2 -0.01 -0.08 -0.28 -0.04 2.40 1.99 1a4oD1 GLN 76 HG3 -0.02 -0.05 0.01 -0.04 2.39 2.28 1a4oD1 GLN 76 HE21 -0.02 -0.06 0.00 -0.04 6.97 6.85 1a4oD1 GLN 76 HE22 -0.03 0.25 -0.01 -0.04 7.69 7.85 1a4oD1 GLN 77 H -0.00 0.32 0.19 -0.55 8.47 8.43 1a4oD1 GLN 77 HA 0.00 0.08 0.60 -0.75 4.36 4.29 1a4oD1 GLN 77 HB2 -0.00 0.02 0.17 -0.04 2.15 2.30 1a4oD1 GLN 77 HB3 0.00 0.02 0.14 -0.04 2.02 2.14 1a4oD1 GLN 77 HG2 0.01 -0.04 0.10 -0.04 2.40 2.42 1a4oD1 GLN 77 HG3 0.00 0.01 0.06 -0.04 2.39 2.42 1a4oD1 GLN 77 HE21 0.00 -0.00 -0.01 -0.04 6.97 6.92 1a4oD1 GLN 77 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1a4oD1 MET 78 H 0.00 0.55 -0.03 -0.55 8.47 8.44 1a4oD1 MET 78 HA 0.00 0.01 0.39 -0.75 4.52 4.17 1a4oD1 MET 78 HB2 -0.01 -0.05 0.10 -0.04 2.15 2.15 1a4oD1 MET 78 HB3 -0.00 0.16 0.16 -0.04 2.03 2.31 1a4oD1 MET 78 HG2 0.00 -0.06 0.05 -0.04 2.63 2.58 1a4oD1 MET 78 HG3 0.01 0.27 -0.09 -0.04 2.56 2.72 1a4oD1 MET 78 HE3 -0.02 -0.01 -0.00 -0.04 2.10 2.02 1a4oD1 ALA 79 H 0.01 0.14 -0.55 -0.55 8.40 7.45 1a4oD1 ALA 79 HA 0.07 0.01 0.63 -0.75 4.34 4.30 1a4oD1 ALA 79 HB3 -0.02 0.05 0.13 -0.04 1.41 1.54 1a4oD1 ARG 80 H -0.00 0.69 -0.03 -0.55 8.46 8.57 1a4oD1 ARG 80 HA -0.04 0.08 0.66 -0.75 4.34 4.29 1a4oD1 ARG 80 HB2 -0.01 0.08 0.16 -0.04 1.90 2.09 1a4oD1 ARG 80 HB3 0.00 -0.00 0.20 -0.04 1.80 1.96 1a4oD1 ARG 80 HG2 0.02 -0.06 -0.12 -0.04 1.67 1.47 1a4oD1 ARG 80 HG3 -0.00 0.00 0.08 -0.04 1.67 1.71 1a4oD1 ARG 80 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 1a4oD1 ARG 80 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 1a4oD1 GLU 81 H 0.03 0.60 -0.14 -0.55 8.60 8.54 1a4oD1 GLU 81 HA 0.04 -0.00 0.42 -0.75 4.29 4.00 1a4oD1 GLU 81 HB2 0.02 0.36 0.19 -0.04 2.09 2.62 1a4oD1 GLU 81 HB3 0.03 0.15 0.12 -0.04 1.99 2.26 1a4oD1 GLU 81 HG2 0.01 -0.02 -0.04 -0.04 2.34 2.25 1a4oD1 GLU 81 HG3 0.03 -0.06 0.06 -0.04 2.34 2.33 1a4oD1 TYR 82 H 0.14 0.33 -0.19 -0.55 8.29 8.02 1a4oD1 TYR 82 HA 0.00 0.04 0.55 -0.75 4.56 4.40 1a4oD1 TYR 82 HB2 -0.02 0.15 0.17 -0.04 3.06 3.32 1a4oD1 TYR 82 HB3 -0.03 0.08 0.11 -0.04 2.98 3.10 1a4oD1 TYR 82 HD2 -0.01 -0.01 0.08 -0.04 7.15 7.17 1a4oD1 TYR 82 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1a4oD1 ARG 83 H 0.01 0.47 -0.21 -0.55 8.46 8.18 1a4oD1 ARG 83 HA -0.18 -0.01 0.42 -0.75 4.34 3.81 1a4oD1 ARG 83 HB2 -0.22 0.21 0.13 -0.04 1.90 1.98 1a4oD1 ARG 83 HB3 -0.13 0.06 0.07 -0.04 1.80 1.76 1a4oD1 ARG 83 HG2 -0.83 -0.10 0.08 -0.04 1.67 0.78 1a4oD1 ARG 83 HG3 -0.73 0.05 -0.07 -0.04 1.67 0.88 1a4oD1 ARG 83 HD2 -0.02 -0.05 -0.21 -0.04 3.22 2.90 1a4oD1 ARG 83 HD3 -1.39 0.03 -0.03 -0.04 3.22 1.79 1a4oD1 GLU 84 H 0.05 0.48 -0.36 -0.55 8.60 8.23 1a4oD1 GLU 84 HA 0.13 0.02 0.43 -0.75 4.29 4.12 1a4oD1 GLU 84 HB2 0.06 0.14 0.15 -0.04 2.09 2.40 1a4oD1 GLU 84 HB3 0.07 0.20 0.17 -0.04 1.99 2.39 1a4oD1 GLU 84 HG2 0.07 -0.04 -0.19 -0.04 2.34 2.13 1a4oD1 GLU 84 HG3 0.06 -0.05 0.01 -0.04 2.34 2.32 1a4oD1 LYS 85 H 0.12 0.35 -0.31 -0.55 8.42 8.02 1a4oD1 LYS 85 HA 0.09 0.01 0.45 -0.75 4.32 4.11 1a4oD1 LYS 85 HB2 0.11 0.02 0.13 -0.04 1.87 2.09 1a4oD1 LYS 85 HB3 0.22 0.21 0.22 -0.04 1.79 2.40 1a4oD1 LYS 85 HG2 0.12 -0.07 -0.25 -0.04 1.46 1.22 1a4oD1 LYS 85 HG3 0.09 -0.04 0.01 -0.04 1.46 1.48 1a4oD1 LYS 85 HD2 0.16 0.01 0.03 -0.04 1.69 1.84 1a4oD1 LYS 85 HD3 0.36 0.06 -0.02 -0.04 1.68 2.03 1a4oD1 LYS 85 HE2 0.14 -0.03 -0.05 -0.04 2.99 3.01 1a4oD1 LYS 85 HE3 0.08 -0.02 -0.02 -0.04 2.99 2.99 1a4oD1 ILE 86 H 0.10 0.53 -0.02 -0.55 8.25 8.31 1a4oD1 ILE 86 HA 0.09 -0.00 0.53 -0.75 4.18 4.04 1a4oD1 ILE 86 HB 0.07 0.12 0.13 -0.04 1.89 2.17 1a4oD1 ILE 86 HG12 -0.02 -0.06 0.04 -0.04 1.49 1.41 1a4oD1 ILE 86 HG13 -0.14 0.09 0.05 -0.04 1.21 1.16 1a4oD1 ILE 86 HG23 0.17 -0.03 -0.15 -0.04 0.93 0.88 1a4oD1 ILE 86 HD13 -0.34 -0.02 -0.10 -0.04 0.88 0.38 1a4oD1 GLU 87 H 0.27 0.59 -0.20 -0.55 8.60 8.71 1a4oD1 GLU 87 HA 0.05 0.02 0.43 -0.75 4.29 4.04 1a4oD1 GLU 87 HB2 0.54 0.33 0.21 -0.04 2.09 3.14 1a4oD1 GLU 87 HB3 0.19 0.10 0.08 -0.04 1.99 2.32 1a4oD1 GLU 87 HG2 -0.03 -0.08 -0.05 -0.04 2.34 2.14 1a4oD1 GLU 87 HG3 -0.24 -0.02 0.07 -0.04 2.34 2.11 1a4oD1 THR 88 H 0.10 0.38 -0.27 -0.55 8.28 7.94 1a4oD1 THR 88 HA 0.03 0.02 0.49 -0.75 4.39 4.18 1a4oD1 THR 88 HB 0.06 0.20 0.18 -0.04 4.32 4.72 1a4oD1 THR 88 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.08 1a4oD1 GLU 89 H 0.06 0.45 -0.12 -0.55 8.60 8.44 1a4oD1 GLU 89 HA 0.03 0.00 0.41 -0.75 4.29 3.98 1a4oD1 GLU 89 HB2 0.05 0.15 0.15 -0.04 2.09 2.40 1a4oD1 GLU 89 HB3 0.04 -0.07 0.03 -0.04 1.99 1.96 1a4oD1 GLU 89 HG2 0.05 -0.05 0.08 -0.04 2.34 2.38 1a4oD1 GLU 89 HG3 0.07 0.26 0.21 -0.04 2.34 2.84 1a4oD1 LEU 90 H 0.04 0.62 -0.19 -0.55 8.37 8.29 1a4oD1 LEU 90 HA 0.02 -0.05 0.47 -0.75 4.35 4.04 1a4oD1 LEU 90 HB2 0.01 -0.05 0.07 -0.04 1.64 1.63 1a4oD1 LEU 90 HB3 -0.02 0.16 0.27 -0.04 1.64 2.01 1a4oD1 LEU 90 HG -0.18 0.05 -0.11 -0.04 1.64 1.35 1a4oD1 LEU 90 HD13 -0.06 -0.04 -0.04 -0.04 0.93 0.76 1a4oD1 LEU 90 HD23 -0.34 0.00 -0.08 -0.04 0.89 0.43 1a4oD1 ARG 91 H -0.01 0.55 -0.15 -0.55 8.46 8.30 1a4oD1 ARG 91 HA -0.04 0.01 0.49 -0.75 4.34 4.04 1a4oD1 ARG 91 HB2 -0.05 0.11 0.10 -0.04 1.90 2.02 1a4oD1 ARG 91 HB3 -0.01 0.05 0.16 -0.04 1.80 1.96 1a4oD1 ARG 91 HG2 -0.03 -0.03 -0.12 -0.04 1.67 1.46 1a4oD1 ARG 91 HG3 -0.05 -0.10 0.05 -0.04 1.67 1.53 1a4oD1 ARG 91 HD2 -0.03 -0.06 -0.03 -0.04 3.22 3.06 1a4oD1 ARG 91 HD3 -0.05 0.03 -0.02 -0.04 3.22 3.15 1a4oD1 ASP 92 H -0.00 0.68 -0.07 -0.55 8.40 8.46 1a4oD1 ASP 92 HA -0.02 0.00 0.46 -0.75 4.63 4.32 1a4oD1 ASP 92 HB2 0.01 0.11 0.09 -0.04 2.71 2.88 1a4oD1 ASP 92 HB3 0.00 -0.07 0.07 -0.04 2.70 2.66 1a4oD1 ILE 93 H 0.00 0.36 -0.50 -0.55 8.25 7.56 1a4oD1 ILE 93 HA 0.04 0.00 0.41 -0.75 4.18 3.88 1a4oD1 ILE 93 HB 0.04 0.13 0.22 -0.04 1.89 2.24 1a4oD1 ILE 93 HG12 0.03 0.57 0.31 -0.04 1.49 2.36 1a4oD1 ILE 93 HG13 0.05 -0.08 0.05 -0.04 1.21 1.19 1a4oD1 ILE 93 HG23 0.12 -0.05 -0.04 -0.04 0.93 0.92 1a4oD1 ILE 93 HD13 0.04 -0.06 -0.06 -0.04 0.88 0.76 1a4oD1 CYS 94 H -0.03 0.51 0.08 -0.55 8.50 8.51 1a4oD1 CYS 94 HA -0.36 -0.03 0.39 -0.75 4.58 3.83 1a4oD1 CYS 94 HB2 -0.07 0.07 0.11 -0.04 2.97 3.04 1a4oD1 CYS 94 HB3 -0.08 0.01 -0.06 -0.04 2.97 2.79 1a4oD1 ASN 95 H -0.11 0.58 -0.21 -0.55 8.53 8.24 1a4oD1 ASN 95 HA -0.17 0.01 0.42 -0.75 4.76 4.27 1a4oD1 ASN 95 HB2 -0.07 0.08 0.08 -0.04 2.88 2.93 1a4oD1 ASN 95 HB3 -0.08 -0.05 -0.03 -0.04 2.79 2.59 1a4oD1 ASN 95 HD21 -0.04 -0.05 -0.06 -0.04 7.03 6.84 1a4oD1 ASN 95 HD22 -0.04 -0.03 -0.05 -0.04 7.74 7.57 1a4oD1 ASP 96 H -0.11 0.44 -0.34 -0.55 8.40 7.84 1a4oD1 ASP 96 HA -0.09 -0.01 0.41 -0.75 4.63 4.19 1a4oD1 ASP 96 HB2 -0.03 0.49 0.34 -0.04 2.71 3.47 1a4oD1 ASP 96 HB3 -0.05 0.03 0.28 -0.04 2.70 2.92 1a4oD1 VAL 97 H -0.41 0.61 0.04 -0.55 8.24 7.92 1a4oD1 VAL 97 HA -0.60 0.01 0.44 -0.75 4.13 3.24 1a4oD1 VAL 97 HB -1.69 -0.02 0.08 -0.04 2.12 0.46 1a4oD1 VAL 97 HG13 -1.14 0.08 0.04 -0.04 0.97 -0.10 1a4oD1 VAL 97 HG23 -0.59 -0.02 -0.07 -0.04 0.95 0.24 1a4oD1 LEU 98 H -0.33 0.67 -0.22 -0.55 8.37 7.94 1a4oD1 LEU 98 HA -0.16 -0.04 0.39 -0.75 4.35 3.79 1a4oD1 LEU 98 HB2 -0.29 0.49 0.24 -0.04 1.64 2.03 1a4oD1 LEU 98 HB3 -0.23 0.01 -0.02 -0.04 1.64 1.36 1a4oD1 LEU 98 HG -0.47 -0.04 0.00 -0.04 1.64 1.10 1a4oD1 LEU 98 HD13 -0.12 0.00 0.08 -0.04 0.93 0.85 1a4oD1 LEU 98 HD23 -0.95 -0.00 -0.15 -0.04 0.89 -0.25 1a4oD1 SER 99 H -0.16 0.52 -0.36 -0.55 8.46 7.92 1a4oD1 SER 99 HA -0.03 0.00 0.50 -0.75 4.49 4.20 1a4oD1 SER 99 HB2 -0.06 0.05 0.12 -0.04 3.95 4.01 1a4oD1 SER 99 HB3 -0.07 0.24 0.19 -0.04 3.93 4.25 1a4oD1 LEU 100 H -0.15 0.40 -0.02 -0.55 8.37 8.06 1a4oD1 LEU 100 HA -0.10 0.09 0.38 -0.75 4.35 3.97 1a4oD1 LEU 100 HB2 -0.21 0.05 0.03 -0.04 1.64 1.47 1a4oD1 LEU 100 HB3 -0.27 -0.02 -0.06 -0.04 1.64 1.26 1a4oD1 LEU 100 HG -0.23 0.02 -0.01 -0.04 1.64 1.37 1a4oD1 LEU 100 HD13 -0.16 0.05 0.01 -0.04 0.93 0.79 1a4oD1 LEU 100 HD23 -0.22 -0.02 -0.02 -0.04 0.89 0.60 1a4oD1 LEU 101 H -0.12 0.53 -0.33 -0.55 8.37 7.91 1a4oD1 LEU 101 HA -0.13 -0.05 0.49 -0.75 4.35 3.90 1a4oD1 LEU 101 HB2 -0.10 0.26 0.24 -0.04 1.64 2.00 1a4oD1 LEU 101 HB3 -0.02 0.00 0.12 -0.04 1.64 1.70 1a4oD1 LEU 101 HG 0.05 -0.05 -0.04 -0.04 1.64 1.57 1a4oD1 LEU 101 HD13 -0.01 0.00 -0.04 -0.04 0.93 0.84 1a4oD1 LEU 101 HD23 0.05 -0.03 -0.26 -0.04 0.89 0.61 1a4oD1 GLU 102 H -0.02 0.75 0.13 -0.55 8.60 8.92 1a4oD1 GLU 102 HA 0.00 -0.04 0.41 -0.75 4.29 3.91 1a4oD1 GLU 102 HB2 0.01 0.09 0.15 -0.04 2.09 2.30 1a4oD1 GLU 102 HB3 0.02 -0.03 0.01 -0.04 1.99 1.94 1a4oD1 GLU 102 HG2 0.05 -0.05 0.05 -0.04 2.34 2.36 1a4oD1 GLU 102 HG3 0.04 -0.00 0.14 -0.04 2.34 2.48 1a4oD1 LYS 103 H 0.06 0.53 -0.27 -0.55 8.42 8.19 1a4oD1 LYS 103 HA -0.04 0.15 0.83 -0.75 4.32 4.51 1a4oD1 LYS 103 HB2 0.12 0.34 0.14 -0.04 1.87 2.43 1a4oD1 LYS 103 HB3 -0.04 -0.03 0.06 -0.04 1.79 1.74 1a4oD1 LYS 103 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.37 1a4oD1 LYS 103 HG3 -0.05 -0.00 0.03 -0.04 1.46 1.40 1a4oD1 LYS 103 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.54 1a4oD1 LYS 103 HD3 0.00 -0.09 -0.24 -0.04 1.68 1.31 1a4oD1 LYS 103 HE2 0.03 0.17 0.14 -0.04 2.99 3.28 1a4oD1 LYS 103 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1a4oD1 PHE 104 H 0.14 0.19 -0.25 -0.55 8.34 7.87 1a4oD1 PHE 104 HA -0.06 0.14 0.81 -0.75 4.62 4.76 1a4oD1 PHE 104 HB2 -0.10 0.17 0.14 -0.04 3.15 3.32 1a4oD1 PHE 104 HB3 -0.08 -0.06 -0.08 -0.04 3.06 2.80 1a4oD1 PHE 104 HD2 -0.05 -0.06 -0.18 -0.04 7.28 6.95 1a4oD1 PHE 104 HE2 -0.03 0.07 -0.08 -0.04 7.38 7.30 1a4oD1 PHE 104 HZ -0.02 -0.03 0.02 -0.04 7.32 7.24 1a4oD1 LEU 105 H 0.00 0.59 0.36 -0.55 8.37 8.78 1a4oD1 LEU 105 HA -0.24 0.02 0.71 -0.75 4.35 4.08 1a4oD1 LEU 105 HB2 -0.26 0.05 0.38 -0.04 1.64 1.77 1a4oD1 LEU 105 HB3 -0.91 -0.09 0.01 -0.04 1.64 0.61 1a4oD1 LEU 105 HG -0.57 -0.09 0.03 -0.04 1.64 0.97 1a4oD1 LEU 105 HD13 -0.14 0.04 -0.09 -0.04 0.93 0.69 1a4oD1 LEU 105 HD23 -0.18 -0.02 -0.09 -0.04 0.89 0.55 1a4oD1 ILE 106 H -0.11 0.58 0.08 -0.55 8.25 8.25 1a4oD1 ILE 106 HA 0.03 -0.05 0.32 -0.75 4.18 3.73 1a4oD1 ILE 106 HB 0.06 -0.05 0.01 -0.04 1.89 1.87 1a4oD1 ILE 106 HG12 -0.01 0.14 0.03 -0.04 1.49 1.61 1a4oD1 ILE 106 HG13 0.00 0.02 -0.21 -0.04 1.21 0.99 1a4oD1 ILE 106 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.70 1a4oD1 ILE 106 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.80 1a4oD1 PRO 107 HA 0.00 0.07 0.54 -0.51 4.44 4.54 1a4oD1 PRO 107 HB2 -0.03 -0.02 0.11 -0.04 2.28 2.30 1a4oD1 PRO 107 HB3 -0.02 -0.02 0.00 -0.04 2.02 1.94 1a4oD1 PRO 107 HG2 -0.04 0.15 -0.35 -0.04 2.03 1.75 1a4oD1 PRO 107 HG3 -0.05 0.10 -0.18 -0.04 2.03 1.86 1a4oD1 PRO 107 HD2 -0.04 -0.01 -0.53 -0.04 3.68 3.05 1a4oD1 PRO 107 HD3 -0.02 0.15 -0.07 -0.04 3.65 3.67 1a4oD1 ASN 108 H -0.00 0.51 -0.81 -0.55 8.53 7.67 1a4oD1 ASN 108 HA 0.01 0.03 0.68 -0.75 4.76 4.72 1a4oD1 ASN 108 HB2 -0.01 0.45 0.00 -0.04 2.88 3.29 1a4oD1 ASN 108 HB3 0.00 -0.25 0.26 -0.04 2.79 2.76 1a4oD1 ASN 108 HD21 0.00 -0.09 0.03 -0.04 7.03 6.93 1a4oD1 ASN 108 HD22 -0.01 0.22 -0.01 -0.04 7.74 7.90 1a4oD1 ALA 109 H 0.04 0.13 0.00 -0.55 8.40 8.03 1a4oD1 ALA 109 HA 0.09 0.09 0.42 -0.75 4.34 4.19 1a4oD1 ALA 109 HB3 0.13 0.04 -0.08 -0.04 1.41 1.45 1a4oD1 ALA 112 HA 0.02 0.06 0.26 -0.75 4.34 3.93 1a4oD1 ALA 112 HB3 0.01 0.01 0.08 -0.04 1.41 1.46 1a4oD1 GLU 113 H 0.00 0.20 0.17 -0.55 8.60 8.42 1a4oD1 GLU 113 HA 0.02 0.14 0.60 -0.75 4.29 4.29 1a4oD1 GLU 113 HB2 0.02 -0.02 0.05 -0.04 2.09 2.11 1a4oD1 GLU 113 HB3 0.01 0.10 0.12 -0.04 1.99 2.18 1a4oD1 GLU 113 HG2 -0.01 0.05 0.12 -0.04 2.34 2.46 1a4oD1 GLU 113 HG3 -0.03 -0.04 -0.03 -0.04 2.34 2.20 1a4oD1 SER 114 H -0.03 0.20 -0.04 -0.55 8.46 8.04 1a4oD1 SER 114 HA -0.27 0.02 0.41 -0.75 4.49 3.89 1a4oD1 SER 114 HB2 -0.00 0.12 -0.05 -0.04 3.95 3.98 1a4oD1 SER 114 HB3 -0.18 0.02 0.07 -0.04 3.93 3.80 1a4oD1 LYS 115 H 0.03 0.27 -0.58 -0.55 8.42 7.58 1a4oD1 LYS 115 HA 0.17 0.11 0.48 -0.75 4.32 4.33 1a4oD1 LYS 115 HB2 0.05 0.14 -0.04 -0.04 1.87 1.97 1a4oD1 LYS 115 HB3 0.07 0.02 0.03 -0.04 1.79 1.87 1a4oD1 LYS 115 HG2 0.09 0.10 -0.01 -0.04 1.46 1.61 1a4oD1 LYS 115 HG3 0.06 -0.10 0.02 -0.04 1.46 1.40 1a4oD1 LYS 115 HD2 0.04 -0.04 0.03 -0.04 1.69 1.68 1a4oD1 LYS 115 HD3 0.03 0.06 0.02 -0.04 1.68 1.75 1a4oD1 LYS 115 HE2 0.04 0.05 0.00 -0.04 2.99 3.04 1a4oD1 LYS 115 HE3 0.03 0.00 -0.01 -0.04 2.99 2.96 1a4oD1 VAL 116 H 0.05 0.40 -0.19 -0.55 8.24 7.95 1a4oD1 VAL 116 HA 0.07 0.11 0.76 -0.75 4.13 4.32 1a4oD1 VAL 116 HB 0.05 0.12 0.06 -0.04 2.12 2.31 1a4oD1 VAL 116 HG13 0.05 -0.01 0.07 -0.04 0.97 1.03 1a4oD1 VAL 116 HG23 0.07 -0.03 -0.21 -0.04 0.95 0.74 1a4oD1 PHE 117 H 0.10 0.26 -0.12 -0.55 8.34 8.03 1a4oD1 PHE 117 HA -0.05 0.06 0.44 -0.75 4.62 4.32 1a4oD1 PHE 117 HB2 -0.18 0.00 0.09 -0.04 3.15 3.03 1a4oD1 PHE 117 HB3 -0.47 0.19 0.22 -0.04 3.06 2.97 1a4oD1 PHE 117 HD2 -0.14 0.02 -0.34 -0.04 7.28 6.78 1a4oD1 PHE 117 HE2 0.08 -0.01 -0.08 -0.04 7.38 7.32 1a4oD1 PHE 117 HZ 0.06 0.02 -0.03 -0.04 7.32 7.32 1a4oD1 TYR 118 H 0.06 0.63 0.00 -0.55 8.29 8.43 1a4oD1 TYR 118 HA 0.31 0.02 0.39 -0.75 4.56 4.53 1a4oD1 TYR 118 HB2 0.09 0.07 0.08 -0.04 3.06 3.25 1a4oD1 TYR 118 HB3 0.09 -0.03 -0.11 -0.04 2.98 2.89 1a4oD1 TYR 118 HD2 0.15 -0.02 -0.12 -0.04 7.15 7.11 1a4oD1 TYR 118 HE2 -0.12 0.04 0.01 -0.04 6.85 6.74 1a4oD1 LEU 119 H 0.17 0.42 -0.30 -0.55 8.37 8.11 1a4oD1 LEU 119 HA 0.04 0.04 0.52 -0.75 4.35 4.20 1a4oD1 LEU 119 HB2 0.06 0.23 0.26 -0.04 1.64 2.14 1a4oD1 LEU 119 HB3 -0.01 0.09 0.16 -0.04 1.64 1.83 1a4oD1 LEU 119 HG 0.00 -0.03 0.10 -0.04 1.64 1.68 1a4oD1 LEU 119 HD13 0.09 0.03 0.02 -0.04 0.93 1.03 1a4oD1 LEU 119 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.83 1a4oD1 LYS 120 H 0.06 0.32 -0.69 -0.55 8.42 7.56 1a4oD1 LYS 120 HA 0.04 0.06 0.63 -0.75 4.32 4.30 1a4oD1 LYS 120 HB2 0.04 0.13 0.16 -0.04 1.87 2.16 1a4oD1 LYS 120 HB3 -0.05 0.18 0.24 -0.04 1.79 2.12 1a4oD1 LYS 120 HG2 0.02 -0.06 -0.25 -0.04 1.46 1.14 1a4oD1 LYS 120 HG3 0.17 -0.04 0.03 -0.04 1.46 1.58 1a4oD1 LYS 120 HD2 0.00 -0.02 -0.19 -0.04 1.69 1.44 1a4oD1 LYS 120 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 1a4oD1 LYS 120 HE2 -0.22 0.12 0.07 -0.04 2.99 2.92 1a4oD1 LYS 120 HE3 -0.18 -0.03 -0.07 -0.04 2.99 2.67 1a4oD1 MET 121 H 0.02 0.60 0.06 -0.55 8.47 8.61 1a4oD1 MET 121 HA -0.10 -0.02 0.38 -0.75 4.52 4.03 1a4oD1 MET 121 HB2 0.12 0.13 0.15 -0.04 2.15 2.51 1a4oD1 MET 121 HB3 0.22 0.14 0.08 -0.04 2.03 2.43 1a4oD1 MET 121 HG2 0.32 -0.01 -0.09 -0.04 2.63 2.80 1a4oD1 MET 121 HG3 0.14 -0.03 0.03 -0.04 2.56 2.66 1a4oD1 MET 121 HE3 0.25 -0.01 -0.11 -0.04 2.10 2.19 1a4oD1 LYS 122 H 0.03 0.47 -0.33 -0.55 8.42 8.03 1a4oD1 LYS 122 HA 0.08 0.02 0.48 -0.75 4.32 4.14 1a4oD1 LYS 122 HB2 0.06 0.05 0.07 -0.04 1.87 2.01 1a4oD1 LYS 122 HB3 -0.02 0.08 0.05 -0.04 1.79 1.86 1a4oD1 LYS 122 HG2 0.27 0.00 -0.08 -0.04 1.46 1.61 1a4oD1 LYS 122 HG3 0.15 -0.03 0.05 -0.04 1.46 1.58 1a4oD1 LYS 122 HD2 0.05 -0.03 -0.02 -0.04 1.69 1.65 1a4oD1 LYS 122 HD3 -0.02 0.02 -0.00 -0.04 1.68 1.64 1a4oD1 LYS 122 HE2 -0.08 0.04 -0.05 -0.04 2.99 2.86 1a4oD1 LYS 122 HE3 0.19 -0.02 -0.01 -0.04 2.99 3.11 1a4oD1 GLY 123 H -0.27 0.30 -0.42 -0.55 8.43 7.49 1a4oD1 GLY 123 HA2 -0.52 0.04 0.55 -0.51 4.01 3.57 1a4oD1 GLY 123 HA3 -1.27 0.07 0.39 -0.51 4.01 2.68 1a4oD1 ASP 124 H -0.34 0.78 -0.03 -0.55 8.40 8.25 1a4oD1 ASP 124 HA -0.28 0.05 0.32 -0.75 4.63 3.96 1a4oD1 ASP 124 HB2 -0.54 0.06 0.09 -0.04 2.71 2.28 1a4oD1 ASP 124 HB3 -0.76 -0.04 -0.08 -0.04 2.70 1.78 1a4oD1 TYR 125 H -0.32 0.52 -0.16 -0.55 8.29 7.78 1a4oD1 TYR 125 HA -0.38 0.03 0.61 -0.75 4.56 4.07 1a4oD1 TYR 125 HB2 -0.21 0.15 0.11 -0.04 3.06 3.07 1a4oD1 TYR 125 HB3 -0.20 -0.04 0.03 -0.04 2.98 2.73 1a4oD1 TYR 125 HD2 -0.03 0.09 0.03 -0.04 7.15 7.20 1a4oD1 TYR 125 HE2 0.09 -0.03 -0.04 -0.04 6.85 6.83 1a4oD1 TYR 126 H 0.01 0.47 -0.25 -0.55 8.29 7.97 1a4oD1 TYR 126 HA -0.05 0.02 0.53 -0.75 4.56 4.30 1a4oD1 TYR 126 HB2 -0.19 0.17 0.15 -0.04 3.06 3.15 1a4oD1 TYR 126 HB3 -0.09 0.10 -0.01 -0.04 2.98 2.94 1a4oD1 TYR 126 HD2 -0.09 0.27 0.05 -0.04 7.15 7.34 1a4oD1 TYR 126 HE2 -0.06 -0.04 -0.02 -0.04 6.85 6.68 1a4oD1 ARG 127 H -0.12 0.38 -0.34 -0.55 8.46 7.82 1a4oD1 ARG 127 HA 0.11 0.05 0.43 -0.75 4.34 4.17 1a4oD1 ARG 127 HB2 0.12 0.04 0.08 -0.04 1.90 2.10 1a4oD1 ARG 127 HB3 -0.22 0.32 0.25 -0.04 1.80 2.10 1a4oD1 ARG 127 HG2 0.28 -0.03 -0.22 -0.04 1.67 1.67 1a4oD1 ARG 127 HG3 0.18 0.00 0.01 -0.04 1.67 1.83 1a4oD1 ARG 127 HD2 0.31 0.04 -0.08 -0.04 3.22 3.44 1a4oD1 ARG 127 HD3 0.36 -0.06 -0.10 -0.04 3.22 3.38 1a4oD1 TYR 128 H -0.15 0.39 -0.12 -0.55 8.29 7.86 1a4oD1 TYR 128 HA -0.08 0.08 0.53 -0.75 4.56 4.34 1a4oD1 TYR 128 HB2 0.02 0.07 0.11 -0.04 3.06 3.22 1a4oD1 TYR 128 HB3 -0.05 -0.04 0.05 -0.04 2.98 2.90 1a4oD1 TYR 128 HD2 -0.01 -0.05 -0.15 -0.04 7.15 6.90 1a4oD1 TYR 128 HE2 -0.13 -0.02 -0.08 -0.04 6.85 6.57 1a4oD1 LEU 129 H 0.04 0.29 -0.53 -0.55 8.37 7.63 1a4oD1 LEU 129 HA -0.06 0.05 0.51 -0.75 4.35 4.10 1a4oD1 LEU 129 HB2 -0.04 0.25 0.22 -0.04 1.64 2.04 1a4oD1 LEU 129 HB3 0.01 0.05 -0.03 -0.04 1.64 1.63 1a4oD1 LEU 129 HG -0.05 -0.05 0.00 -0.04 1.64 1.50 1a4oD1 LEU 129 HD13 -0.06 0.00 0.01 -0.04 0.93 0.85 1a4oD1 LEU 129 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.60 1a4oD1 ALA 130 H 0.04 0.34 -0.33 -0.55 8.40 7.90 1a4oD1 ALA 130 HA 0.01 -0.01 0.57 -0.75 4.34 4.15 1a4oD1 ALA 130 HB3 0.05 0.04 -0.00 -0.04 1.41 1.45 1a4oD1 GLU 131 H -0.03 0.29 -0.25 -0.55 8.60 8.06 1a4oD1 GLU 131 HA -0.05 0.07 0.52 -0.75 4.29 4.07 1a4oD1 GLU 131 HB2 -0.21 0.08 0.04 -0.04 2.09 1.96 1a4oD1 GLU 131 HB3 -0.14 -0.04 0.01 -0.04 1.99 1.77 1a4oD1 GLU 131 HG2 -0.00 -0.02 0.04 -0.04 2.34 2.32 1a4oD1 GLU 131 HG3 0.04 0.32 0.14 -0.04 2.34 2.80 1a4oD1 VAL 132 H -0.21 0.07 -0.57 -0.55 8.24 6.98 1a4oD1 VAL 132 HA -0.46 0.14 0.67 -0.75 4.13 3.73 1a4oD1 VAL 132 HB -0.37 0.21 0.13 -0.04 2.12 2.05 1a4oD1 VAL 132 HG13 -0.19 -0.02 -0.06 -0.04 0.97 0.66 1a4oD1 VAL 132 HG23 -1.37 -0.03 -0.02 -0.04 0.95 -0.51 1a4oD1 ALA 133 H -0.06 0.12 -0.26 -0.55 8.40 7.65 1a4oD1 ALA 133 HA -0.01 0.01 0.52 -0.75 4.34 4.10 1a4oD1 ALA 133 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 1a4oD1 ALA 134 H 0.02 -0.10 0.08 -0.55 8.40 7.85 1a4oD1 ALA 134 HA 0.03 0.36 1.05 -0.75 4.34 5.03 1a4oD1 ALA 134 HB3 0.04 0.01 -0.03 -0.04 1.41 1.39 1a4oD1 GLY 135 H 0.02 0.07 0.15 -0.55 8.43 8.13 1a4oD1 GLY 135 HA2 0.02 0.24 0.55 -0.51 4.01 4.30 1a4oD1 GLY 135 HA3 0.02 -0.01 0.48 -0.51 4.01 3.99 1a4oD1 ASP 136 H 0.01 0.20 0.17 -0.55 8.40 8.24 1a4oD1 ASP 136 HA 0.01 0.13 0.43 -0.75 4.63 4.45 1a4oD1 ASP 136 HB2 0.01 0.03 0.16 -0.04 2.71 2.88 1a4oD1 ASP 136 HB3 0.01 0.02 0.03 -0.04 2.70 2.72 1a4oD1 ASP 137 H 0.01 -0.04 -0.53 -0.55 8.40 7.29 1a4oD1 ASP 137 HA 0.02 0.08 0.34 -0.75 4.63 4.32 1a4oD1 ASP 137 HB2 0.01 -0.17 0.01 -0.04 2.71 2.52 1a4oD1 ASP 137 HB3 0.01 0.11 -0.12 -0.04 2.70 2.67 1a4oD1 LYS 138 H 0.01 0.33 -0.45 -0.55 8.42 7.76 1a4oD1 LYS 138 HA 0.01 0.05 0.36 -0.75 4.32 3.99 1a4oD1 LYS 138 HB2 0.01 -0.10 -0.32 -0.04 1.87 1.42 1a4oD1 LYS 138 HB3 0.01 0.10 -0.04 -0.04 1.79 1.82 1a4oD1 LYS 138 HG2 0.00 -0.09 -0.16 -0.04 1.46 1.17 1a4oD1 LYS 138 HG3 0.00 0.09 -0.00 -0.04 1.46 1.51 1a4oD1 LYS 138 HD2 0.02 0.24 -0.11 -0.04 1.69 1.81 1a4oD1 LYS 138 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 1a4oD1 LYS 138 HE2 -0.00 -0.12 0.00 -0.04 2.99 2.83 1a4oD1 LYS 138 HE3 -0.00 0.16 0.05 -0.04 2.99 3.15 1a4oD1 LYS 139 H 0.01 0.20 -0.33 -0.55 8.42 7.75 1a4oD1 LYS 139 HA 0.01 0.07 0.34 -0.75 4.32 3.98 1a4oD1 LYS 139 HB2 0.01 0.27 0.23 -0.04 1.87 2.34 1a4oD1 LYS 139 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 1a4oD1 LYS 139 HG2 0.01 0.04 0.03 -0.04 1.46 1.50 1a4oD1 LYS 139 HG3 0.01 -0.03 0.06 -0.04 1.46 1.45 1a4oD1 LYS 139 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.64 1a4oD1 LYS 139 HD3 0.01 -0.00 0.02 -0.04 1.68 1.67 1a4oD1 LYS 139 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1a4oD1 LYS 139 HE3 0.01 0.04 -0.01 -0.04 2.99 2.99 1a4oD1 GLY 140 H 0.01 0.37 0.01 -0.55 8.43 8.28 1a4oD1 GLY 140 HA2 -0.00 -0.00 0.40 -0.51 4.01 3.89 1a4oD1 GLY 140 HA3 0.01 0.05 0.29 -0.51 4.01 3.86 1a4oD1 ILE 141 H 0.03 0.41 -0.48 -0.55 8.25 7.67 1a4oD1 ILE 141 HA 0.10 0.02 0.53 -0.75 4.18 4.07 1a4oD1 ILE 141 HB 0.05 0.17 0.06 -0.04 1.89 2.13 1a4oD1 ILE 141 HG12 0.10 -0.08 -0.04 -0.04 1.49 1.43 1a4oD1 ILE 141 HG13 0.05 0.25 0.05 -0.04 1.21 1.51 1a4oD1 ILE 141 HG23 0.15 -0.01 -0.15 -0.04 0.93 0.88 1a4oD1 ILE 141 HD13 0.02 -0.04 -0.12 -0.04 0.88 0.69 1a4oD1 VAL 142 H 0.03 0.52 -0.01 -0.55 8.24 8.23 1a4oD1 VAL 142 HA 0.10 0.07 0.54 -0.75 4.13 4.09 1a4oD1 VAL 142 HB 0.02 0.15 0.15 -0.04 2.12 2.40 1a4oD1 VAL 142 HG13 0.03 0.06 0.03 -0.04 0.97 1.05 1a4oD1 VAL 142 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.94 1a4oD1 ASP 143 H 0.01 0.52 -0.06 -0.55 8.40 8.33 1a4oD1 ASP 143 HA 0.03 0.02 0.45 -0.75 4.63 4.38 1a4oD1 ASP 143 HB2 0.01 0.00 0.06 -0.04 2.71 2.74 1a4oD1 ASP 143 HB3 -0.02 0.08 0.10 -0.04 2.70 2.82 1a4oD1 GLN 144 H -0.10 0.43 -0.30 -0.55 8.47 7.95 1a4oD1 GLN 144 HA -0.29 -0.01 0.40 -0.75 4.36 3.70 1a4oD1 GLN 144 HB2 -0.29 0.13 0.20 -0.04 2.15 2.16 1a4oD1 GLN 144 HB3 -1.30 -0.04 -0.04 -0.04 2.02 0.60 1a4oD1 GLN 144 HG2 -0.13 0.10 0.09 -0.04 2.40 2.42 1a4oD1 GLN 144 HG3 -0.10 -0.06 -0.00 -0.04 2.39 2.19 1a4oD1 GLN 144 HE21 -0.23 -0.02 -0.01 -0.04 6.97 6.68 1a4oD1 GLN 144 HE22 -0.93 0.02 -0.01 -0.04 7.69 6.74 1a4oD1 SER 145 H -0.15 0.32 -0.53 -0.55 8.46 7.56 1a4oD1 SER 145 HA -0.40 0.04 0.56 -0.75 4.49 3.93 1a4oD1 SER 145 HB2 0.01 0.10 -0.01 -0.04 3.95 4.01 1a4oD1 SER 145 HB3 0.16 0.15 0.09 -0.04 3.93 4.29 1a4oD1 GLN 146 H -0.19 0.37 -0.12 -0.55 8.47 7.98 1a4oD1 GLN 146 HA -0.81 0.05 0.47 -0.75 4.36 3.31 1a4oD1 GLN 146 HB2 -0.06 0.09 0.15 -0.04 2.15 2.28 1a4oD1 GLN 146 HB3 -0.10 0.10 0.24 -0.04 2.02 2.22 1a4oD1 GLN 146 HG2 -0.05 -0.02 -0.13 -0.04 2.40 2.16 1a4oD1 GLN 146 HG3 -0.12 -0.05 -0.02 -0.04 2.39 2.16 1a4oD1 GLN 146 HE21 0.24 0.00 -0.01 -0.04 6.97 7.16 1a4oD1 GLN 146 HE22 0.21 -0.03 -0.03 -0.04 7.69 7.81 1a4oD1 GLN 147 H -0.18 0.45 -0.01 -0.55 8.47 8.18 1a4oD1 GLN 147 HA -0.12 -0.02 0.24 -0.75 4.36 3.71 1a4oD1 GLN 147 HB2 -0.10 -0.01 0.06 -0.04 2.15 2.05 1a4oD1 GLN 147 HB3 -0.08 -0.03 0.09 -0.04 2.02 1.96 1a4oD1 GLN 147 HG2 -0.16 0.34 0.15 -0.04 2.40 2.69 1a4oD1 GLN 147 HG3 -0.20 0.10 -0.02 -0.04 2.39 2.23 1a4oD1 GLN 147 HE21 -0.06 -0.05 -0.06 -0.04 6.97 6.76 1a4oD1 GLN 147 HE22 -0.07 0.09 -0.07 -0.04 7.69 7.60 1a4oD1 ALA 148 H -0.35 0.21 -1.07 -0.55 8.40 6.65 1a4oD1 ALA 148 HA -0.17 0.05 0.69 -0.75 4.34 4.16 1a4oD1 ALA 148 HB3 -0.34 0.07 0.09 -0.04 1.41 1.19 1a4oD1 TYR 149 H -0.53 0.64 0.29 -0.55 8.29 8.14 1a4oD1 TYR 149 HA -0.36 0.02 0.51 -0.75 4.56 3.98 1a4oD1 TYR 149 HB2 -1.44 0.11 0.26 -0.04 3.06 1.96 1a4oD1 TYR 149 HB3 -1.89 -0.07 -0.03 -0.04 2.98 0.95 1a4oD1 TYR 149 HD2 -0.65 -0.02 0.03 -0.04 7.15 6.46 1a4oD1 TYR 149 HE2 -0.01 0.00 -0.07 -0.04 6.85 6.74 1a4oD1 GLN 150 H -0.51 0.84 0.03 -0.55 8.47 8.29 1a4oD1 GLN 150 HA 0.05 0.03 0.45 -0.75 4.36 4.14 1a4oD1 GLN 150 HB2 -0.16 0.05 -0.04 -0.04 2.15 1.96 1a4oD1 GLN 150 HB3 -0.05 0.02 -0.15 -0.04 2.02 1.80 1a4oD1 GLN 150 HG2 0.19 0.00 -0.12 -0.04 2.40 2.43 1a4oD1 GLN 150 HG3 0.39 -0.02 0.02 -0.04 2.39 2.74 1a4oD1 GLN 150 HE21 0.20 -0.00 -0.04 -0.04 6.97 7.09 1a4oD1 GLN 150 HE22 0.25 0.01 -0.03 -0.04 7.69 7.87 1a4oD1 GLU 151 H -0.08 0.29 -0.59 -0.55 8.60 7.68 1a4oD1 GLU 151 HA 0.03 0.06 0.51 -0.75 4.29 4.15 1a4oD1 GLU 151 HB2 -0.06 0.25 0.26 -0.04 2.09 2.50 1a4oD1 GLU 151 HB3 -0.01 -0.03 -0.02 -0.04 1.99 1.89 1a4oD1 GLU 151 HG2 -0.00 -0.07 0.04 -0.04 2.34 2.26 1a4oD1 GLU 151 HG3 -0.02 0.05 0.08 -0.04 2.34 2.41 1a4oD1 ALA 152 H -0.00 0.59 0.02 -0.55 8.40 8.46 1a4oD1 ALA 152 HA 0.05 0.01 0.43 -0.75 4.34 4.07 1a4oD1 ALA 152 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 1a4oD1 PHE 153 H 0.19 0.44 -0.50 -0.55 8.34 7.91 1a4oD1 PHE 153 HA 0.09 -0.04 0.43 -0.75 4.62 4.35 1a4oD1 PHE 153 HB2 0.21 0.01 0.04 -0.04 3.15 3.37 1a4oD1 PHE 153 HB3 0.05 -0.07 0.27 -0.04 3.06 3.27 1a4oD1 PHE 153 HD2 0.20 0.06 0.00 -0.04 7.28 7.50 1a4oD1 PHE 153 HE2 0.10 -0.02 -0.04 -0.04 7.38 7.38 1a4oD1 PHE 153 HZ 0.06 -0.03 -0.04 -0.04 7.32 7.27 1a4oD1 GLU 154 H 0.12 0.39 -0.31 -0.55 8.60 8.25 1a4oD1 GLU 154 HA -0.22 0.05 0.62 -0.75 4.29 3.98 1a4oD1 GLU 154 HB2 0.05 0.11 0.22 -0.04 2.09 2.43 1a4oD1 GLU 154 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.96 1a4oD1 GLU 154 HG2 -0.03 -0.05 0.04 -0.04 2.34 2.26 1a4oD1 GLU 154 HG3 -0.06 -0.04 -0.06 -0.04 2.34 2.14 1a4oD1 ILE 155 H 0.01 0.39 -0.25 -0.55 8.25 7.85 1a4oD1 ILE 155 HA -0.01 0.09 0.41 -0.75 4.18 3.92 1a4oD1 ILE 155 HB 0.03 0.07 -0.00 -0.04 1.89 1.95 1a4oD1 ILE 155 HG12 0.01 -0.02 -0.04 -0.04 1.49 1.40 1a4oD1 ILE 155 HG13 0.02 0.19 -0.05 -0.04 1.21 1.33 1a4oD1 ILE 155 HG23 0.02 -0.04 -0.14 -0.04 0.93 0.72 1a4oD1 ILE 155 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.71 1a4oD1 SER 156 H -0.01 0.37 -0.36 -0.55 8.46 7.92 1a4oD1 SER 156 HA 0.01 -0.10 0.44 -0.75 4.49 4.09 1a4oD1 SER 156 HB2 -0.05 0.38 0.14 -0.04 3.95 4.37 1a4oD1 SER 156 HB3 0.00 -0.11 -0.03 -0.04 3.93 3.76 1a4oD1 LYS 157 H -0.10 0.30 -0.34 -0.55 8.42 7.73 1a4oD1 LYS 157 HA -0.04 -0.01 0.43 -0.75 4.32 3.94 1a4oD1 LYS 157 HB2 -0.14 0.02 0.11 -0.04 1.87 1.82 1a4oD1 LYS 157 HB3 -0.08 0.11 0.20 -0.04 1.79 1.98 1a4oD1 LYS 157 HG2 -0.04 -0.01 0.03 -0.04 1.46 1.40 1a4oD1 LYS 157 HG3 -0.08 -0.02 0.03 -0.04 1.46 1.35 1a4oD1 LYS 157 HD2 -0.04 -0.04 0.02 -0.04 1.69 1.59 1a4oD1 LYS 157 HD3 -0.06 0.03 0.07 -0.04 1.68 1.67 1a4oD1 LYS 157 HE2 -0.03 -0.03 0.02 -0.04 2.99 2.91 1a4oD1 LYS 157 HE3 -0.03 0.06 -0.04 -0.04 2.99 2.95 1a4oD1 LYS 158 H -0.01 0.28 0.09 -0.55 8.42 8.23 1a4oD1 LYS 158 HA -0.01 0.09 0.55 -0.75 4.32 4.19 1a4oD1 LYS 158 HB2 -0.01 0.15 -0.21 -0.04 1.87 1.75 1a4oD1 LYS 158 HB3 -0.00 0.04 0.12 -0.04 1.79 1.91 1a4oD1 LYS 158 HG2 0.00 -0.09 -0.10 -0.04 1.46 1.23 1a4oD1 LYS 158 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.38 1a4oD1 LYS 158 HD2 0.00 0.05 0.02 -0.04 1.69 1.72 1a4oD1 LYS 158 HD3 0.00 -0.07 -0.01 -0.04 1.68 1.56 1a4oD1 LYS 158 HE2 0.00 -0.05 -0.00 -0.04 2.99 2.90 1a4oD1 LYS 158 HE3 -0.00 -0.05 0.01 -0.04 2.99 2.90 1a4oD1 GLU 159 H 0.00 0.26 0.11 -0.55 8.60 8.42 1a4oD1 GLU 159 HA 0.00 0.24 0.89 -0.75 4.29 4.66 1a4oD1 GLU 159 HB2 0.00 0.01 0.00 -0.04 2.09 2.07 1a4oD1 GLU 159 HB3 0.01 -0.04 0.04 -0.04 1.99 1.97 1a4oD1 GLU 159 HG2 0.01 -0.01 0.19 -0.04 2.34 2.49 1a4oD1 GLU 159 HG3 0.00 0.05 0.11 -0.04 2.34 2.47 1a4oD1 MET 160 H 0.00 0.11 -0.08 -0.55 8.47 7.96 1a4oD1 MET 160 HA 0.01 0.19 0.69 -0.75 4.52 4.66 1a4oD1 MET 160 HB2 0.01 0.22 0.23 -0.04 2.15 2.57 1a4oD1 MET 160 HB3 0.02 -0.08 0.24 -0.04 2.03 2.16 1a4oD1 MET 160 HG2 0.02 0.05 -0.02 -0.04 2.63 2.63 1a4oD1 MET 160 HG3 0.02 -0.05 -0.29 -0.04 2.56 2.20 1a4oD1 MET 160 HE3 0.03 0.03 0.01 -0.04 2.10 2.12 1a4oD1 ILE 166 HA -0.01 0.04 0.21 -0.75 4.18 3.67 1a4oD1 ILE 166 HB 0.06 0.03 0.06 -0.04 1.89 2.00 1a4oD1 ILE 166 HG12 0.05 0.03 -0.15 -0.04 1.49 1.38 1a4oD1 ILE 166 HG13 0.05 -0.01 -0.12 -0.04 1.21 1.10 1a4oD1 ILE 166 HG23 0.04 -0.04 0.12 -0.04 0.93 1.02 1a4oD1 ILE 166 HD13 0.10 0.06 -0.01 -0.04 0.88 0.99 1a4oD1 ARG 167 H 0.04 0.18 0.56 -0.55 8.46 8.69 1a4oD1 ARG 167 HA 0.07 0.16 0.47 -0.75 4.34 4.30 1a4oD1 ARG 167 HB2 0.04 0.02 0.23 -0.04 1.90 2.15 1a4oD1 ARG 167 HB3 0.05 -0.00 -0.33 -0.04 1.80 1.47 1a4oD1 ARG 167 HG2 0.08 -0.00 -0.32 -0.04 1.67 1.39 1a4oD1 ARG 167 HG3 0.07 0.03 0.04 -0.04 1.67 1.77 1a4oD1 ARG 167 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.11 1a4oD1 ARG 167 HD3 0.04 0.04 -0.10 -0.04 3.22 3.15 1a4oD1 LEU 168 H 0.05 0.14 -0.12 -0.55 8.37 7.90 1a4oD1 LEU 168 HA 0.08 0.15 0.44 -0.75 4.35 4.26 1a4oD1 LEU 168 HB2 0.05 0.02 0.03 -0.04 1.64 1.70 1a4oD1 LEU 168 HB3 0.04 -0.01 -0.08 -0.04 1.64 1.55 1a4oD1 LEU 168 HG 0.04 -0.05 -0.19 -0.04 1.64 1.40 1a4oD1 LEU 168 HD13 0.09 0.02 -0.11 -0.04 0.93 0.89 1a4oD1 LEU 168 HD23 0.06 0.02 -0.04 -0.04 0.89 0.88 1a4oD1 GLY 169 H 0.04 0.12 -0.46 -0.55 8.43 7.58 1a4oD1 GLY 169 HA2 0.02 0.04 0.34 -0.51 4.01 3.90 1a4oD1 GLY 169 HA3 0.01 0.12 0.18 -0.51 4.01 3.81 1a4oD1 LEU 170 H 0.06 0.63 -0.24 -0.55 8.37 8.27 1a4oD1 LEU 170 HA 0.07 -0.03 0.37 -0.75 4.35 4.00 1a4oD1 LEU 170 HB2 0.09 0.04 0.12 -0.04 1.64 1.85 1a4oD1 LEU 170 HB3 0.13 0.12 0.19 -0.04 1.64 2.04 1a4oD1 LEU 170 HG 0.25 -0.01 -0.30 -0.04 1.64 1.55 1a4oD1 LEU 170 HD13 0.10 -0.02 0.07 -0.04 0.93 1.04 1a4oD1 LEU 170 HD23 0.22 0.02 -0.15 -0.04 0.89 0.94 1a4oD1 ALA 171 H 0.11 0.49 -0.34 -0.55 8.40 8.12 1a4oD1 ALA 171 HA 0.14 -0.01 0.26 -0.75 4.34 3.99 1a4oD1 ALA 171 HB3 0.11 0.06 0.10 -0.04 1.41 1.64 1a4oD1 LEU 172 H 0.06 0.56 -0.19 -0.55 8.37 8.25 1a4oD1 LEU 172 HA 0.10 -0.01 0.39 -0.75 4.35 4.07 1a4oD1 LEU 172 HB2 0.03 -0.02 0.07 -0.04 1.64 1.68 1a4oD1 LEU 172 HB3 0.04 0.15 0.17 -0.04 1.64 1.96 1a4oD1 LEU 172 HG 0.07 0.02 -0.33 -0.04 1.64 1.36 1a4oD1 LEU 172 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 1a4oD1 LEU 172 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.79 1a4oD1 ASN 173 H 0.04 0.54 -0.07 -0.55 8.53 8.50 1a4oD1 ASN 173 HA 0.06 0.01 0.37 -0.75 4.76 4.45 1a4oD1 ASN 173 HB2 0.02 0.13 0.15 -0.04 2.88 3.13 1a4oD1 ASN 173 HB3 -0.05 -0.02 -0.10 -0.04 2.79 2.58 1a4oD1 ASN 173 HD21 0.03 -0.04 -0.07 -0.04 7.03 6.91 1a4oD1 ASN 173 HD22 0.02 0.06 -0.10 -0.04 7.74 7.68 1a4oD1 PHE 174 H -0.11 0.75 0.11 -0.55 8.34 8.54 1a4oD1 PHE 174 HA -1.19 -0.02 0.39 -0.75 4.62 3.04 1a4oD1 PHE 174 HB2 -0.47 -0.05 0.06 -0.04 3.15 2.64 1a4oD1 PHE 174 HB3 -0.22 0.10 -0.06 -0.04 3.06 2.83 1a4oD1 PHE 174 HD2 -0.51 0.00 -0.01 -0.04 7.28 6.72 1a4oD1 PHE 174 HE2 -1.13 -0.01 -0.06 -0.04 7.38 6.14 1a4oD1 PHE 174 HZ -0.26 -0.02 -0.05 -0.04 7.32 6.95 1a4oD1 SER 175 H 0.01 0.40 -0.65 -0.55 8.46 7.68 1a4oD1 SER 175 HA -0.02 0.02 0.41 -0.75 4.49 4.15 1a4oD1 SER 175 HB2 0.07 0.29 0.09 -0.04 3.95 4.35 1a4oD1 SER 175 HB3 0.21 0.21 0.16 -0.04 3.93 4.48 1a4oD1 VAL 176 H 0.11 0.46 -0.01 -0.55 8.24 8.26 1a4oD1 VAL 176 HA -0.09 0.04 0.29 -0.75 4.13 3.61 1a4oD1 VAL 176 HB 0.27 0.05 0.09 -0.04 2.12 2.49 1a4oD1 VAL 176 HG13 0.12 0.04 -0.13 -0.04 0.97 0.96 1a4oD1 VAL 176 HG23 0.32 -0.04 0.02 -0.04 0.95 1.21 1a4oD1 PHE 177 H 0.09 0.27 -0.89 -0.55 8.34 7.25 1a4oD1 PHE 177 HA -0.00 -0.03 0.39 -0.75 4.62 4.21 1a4oD1 PHE 177 HB2 -0.14 -0.12 0.01 -0.04 3.15 2.86 1a4oD1 PHE 177 HB3 -0.17 0.57 0.18 -0.04 3.06 3.60 1a4oD1 PHE 177 HD2 -0.57 0.06 -0.07 -0.04 7.28 6.66 1a4oD1 PHE 177 HE2 -0.35 0.02 -0.01 -0.04 7.38 7.00 1a4oD1 PHE 177 HZ -0.09 -0.03 -0.01 -0.04 7.32 7.15 1a4oD1 TYR 178 H 0.06 0.47 -0.48 -0.55 8.29 7.79 1a4oD1 TYR 178 HA -0.34 -0.03 0.52 -0.75 4.56 3.95 1a4oD1 TYR 178 HB2 -0.22 0.30 0.44 -0.04 3.06 3.54 1a4oD1 TYR 178 HB3 -0.19 -0.13 0.55 -0.04 2.98 3.17 1a4oD1 TYR 178 HD2 -0.15 0.06 0.11 -0.04 7.15 7.12 1a4oD1 TYR 178 HE2 -0.44 -0.06 -0.02 -0.04 6.85 6.29 1a4oD1 TYR 179 H -0.18 0.31 0.19 -0.55 8.29 8.06 1a4oD1 TYR 179 HA -0.19 -0.04 0.19 -0.75 4.56 3.77 1a4oD1 TYR 179 HB2 -0.50 0.21 0.23 -0.04 3.06 2.96 1a4oD1 TYR 179 HB3 -0.48 0.03 0.19 -0.04 2.98 2.69 1a4oD1 TYR 179 HD2 -0.20 -0.01 0.00 -0.04 7.15 6.91 1a4oD1 TYR 179 HE2 0.04 -0.02 -0.01 -0.04 6.85 6.82 1a4oD1 ALA 188 HA -0.38 0.29 0.32 -0.75 4.34 3.81 1a4oD1 ALA 188 HB3 -0.23 -0.03 0.12 -0.04 1.41 1.23 1a4oD1 CYS 189 H -0.01 0.23 0.12 -0.55 8.50 8.29 1a4oD1 CYS 189 HA 0.57 0.07 0.38 -0.75 4.58 4.84 1a4oD1 CYS 189 HB2 0.20 0.06 0.07 -0.04 2.97 3.26 1a4oD1 CYS 189 HB3 0.64 -0.07 0.14 -0.04 2.97 3.64 1a4oD1 SER 190 H -0.02 0.04 -0.95 -0.55 8.46 6.98 1a4oD1 SER 190 HA 0.02 0.08 0.55 -0.75 4.49 4.38 1a4oD1 SER 190 HB2 -0.06 0.02 -0.01 -0.04 3.95 3.86 1a4oD1 SER 190 HB3 -0.05 0.02 0.06 -0.04 3.93 3.92 1a4oD1 LEU 191 H -0.07 0.42 0.09 -0.55 8.37 8.26 1a4oD1 LEU 191 HA 0.01 -0.03 0.38 -0.75 4.35 3.96 1a4oD1 LEU 191 HB2 -0.19 0.00 0.15 -0.04 1.64 1.56 1a4oD1 LEU 191 HB3 -0.09 0.20 0.09 -0.04 1.64 1.79 1a4oD1 LEU 191 HG -0.14 0.05 -0.06 -0.04 1.64 1.44 1a4oD1 LEU 191 HD13 0.11 -0.04 0.03 -0.04 0.93 0.99 1a4oD1 LEU 191 HD23 -0.62 0.01 -0.05 -0.04 0.89 0.20 1a4oD1 ALA 192 H 0.13 0.32 -0.33 -0.55 8.40 7.97 1a4oD1 ALA 192 HA 0.13 0.09 0.47 -0.75 4.34 4.27 1a4oD1 ALA 192 HB3 0.24 0.03 0.01 -0.04 1.41 1.64 1a4oD1 LYS 193 H 0.15 0.43 -0.23 -0.55 8.42 8.21 1a4oD1 LYS 193 HA 0.44 0.06 0.45 -0.75 4.32 4.51 1a4oD1 LYS 193 HB2 0.12 0.19 0.22 -0.04 1.87 2.36 1a4oD1 LYS 193 HB3 0.07 0.03 0.22 -0.04 1.79 2.06 1a4oD1 LYS 193 HG2 -0.02 -0.08 -0.15 -0.04 1.46 1.16 1a4oD1 LYS 193 HG3 0.09 0.00 0.03 -0.04 1.46 1.55 1a4oD1 LYS 193 HD2 0.04 0.05 0.03 -0.04 1.69 1.76 1a4oD1 LYS 193 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 1a4oD1 LYS 193 HE2 -0.07 -0.04 -0.03 -0.04 2.99 2.81 1a4oD1 LYS 193 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1a4oD1 THR 194 H 0.07 0.70 0.05 -0.55 8.28 8.56 1a4oD1 THR 194 HA 0.02 -0.01 0.34 -0.75 4.39 3.98 1a4oD1 THR 194 HB 0.06 0.04 0.07 -0.04 4.32 4.45 1a4oD1 THR 194 HG23 0.05 -0.01 -0.16 -0.04 1.22 1.06 1a4oD1 ALA 195 H 0.11 0.49 -0.46 -0.55 8.40 8.00 1a4oD1 ALA 195 HA 0.10 -0.01 0.38 -0.75 4.34 4.06 1a4oD1 ALA 195 HB3 0.12 0.08 0.09 -0.04 1.41 1.66 1a4oD1 PHE 196 H 0.27 0.46 -0.38 -0.55 8.34 8.15 1a4oD1 PHE 196 HA 0.01 -0.06 0.49 -0.75 4.62 4.32 1a4oD1 PHE 196 HB2 0.01 -0.09 0.07 -0.04 3.15 3.10 1a4oD1 PHE 196 HB3 0.01 0.48 0.25 -0.04 3.06 3.76 1a4oD1 PHE 196 HD2 -0.00 -0.03 0.05 -0.04 7.28 7.26 1a4oD1 PHE 196 HE2 -0.02 -0.02 -0.00 -0.04 7.38 7.30 1a4oD1 PHE 196 HZ -0.02 -0.02 -0.00 -0.04 7.32 7.24 1a4oD1 ASP 197 H -0.00 0.45 -0.14 -0.55 8.40 8.16 1a4oD1 ASP 197 HA -0.28 0.02 0.36 -0.75 4.63 3.98 1a4oD1 ASP 197 HB2 -0.11 -0.01 -0.06 -0.04 2.71 2.48 1a4oD1 ASP 197 HB3 -0.04 0.11 0.21 -0.04 2.70 2.95 1a4oD1 GLU 198 H 0.00 0.61 0.02 -0.55 8.60 8.68 1a4oD1 GLU 198 HA -0.01 0.03 0.50 -0.75 4.29 4.05 1a4oD1 GLU 198 HB2 0.03 0.12 0.06 -0.04 2.09 2.26 1a4oD1 GLU 198 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 1a4oD1 GLU 198 HG2 -0.00 -0.05 0.01 -0.04 2.34 2.26 1a4oD1 GLU 198 HG3 0.00 0.07 0.14 -0.04 2.34 2.51 1a4oD1 ALA 199 H 0.04 0.15 -0.67 -0.55 8.40 7.37 1a4oD1 ALA 199 HA 0.04 0.08 0.46 -0.75 4.34 4.16 1a4oD1 ALA 199 HB3 0.11 0.04 0.07 -0.04 1.41 1.60 1a4oD1 ILE 200 H -0.03 0.38 -0.33 -0.55 8.25 7.71 1a4oD1 ILE 200 HA 0.02 0.07 0.66 -0.75 4.18 4.18 1a4oD1 ILE 200 HB -0.09 0.13 0.15 -0.04 1.89 2.04 1a4oD1 ILE 200 HG12 0.02 -0.10 0.05 -0.04 1.49 1.42 1a4oD1 ILE 200 HG13 -0.11 0.52 0.19 -0.04 1.21 1.78 1a4oD1 ILE 200 HG23 -0.03 -0.03 0.03 -0.04 0.93 0.86 1a4oD1 ILE 200 HD13 -0.41 -0.04 0.01 -0.04 0.88 0.40 1a4oD1 ALA 201 H -0.02 0.30 -0.28 -0.55 8.40 7.86 1a4oD1 ALA 201 HA -0.01 0.04 0.44 -0.75 4.34 4.06 1a4oD1 ALA 201 HB3 -0.01 0.03 0.11 -0.04 1.41 1.50 1a4oD1 GLU 202 H 0.01 0.11 -1.36 -0.55 8.60 6.81 1a4oD1 GLU 202 HA 0.01 0.11 0.64 -0.75 4.29 4.29 1a4oD1 GLU 202 HB2 0.02 0.00 -0.03 -0.04 2.09 2.04 1a4oD1 GLU 202 HB3 0.02 0.44 0.06 -0.04 1.99 2.48 1a4oD1 GLU 202 HG2 0.02 -0.03 -0.08 -0.04 2.34 2.21 1a4oD1 GLU 202 HG3 0.02 -0.03 0.07 -0.04 2.34 2.36 1a4oD1 LEU 203 H 0.01 0.38 -0.09 -0.55 8.37 8.12 1a4oD1 LEU 203 HA 0.01 0.09 0.27 -0.75 4.35 3.97 1a4oD1 LEU 203 HB2 0.01 0.07 0.15 -0.04 1.64 1.82 1a4oD1 LEU 203 HB3 0.01 -0.05 0.10 -0.04 1.64 1.66 1a4oD1 LEU 203 HG 0.02 0.10 0.24 -0.04 1.64 1.95 1a4oD1 LEU 203 HD13 0.02 -0.02 0.09 -0.04 0.93 0.98 1a4oD1 LEU 203 HD23 0.03 -0.02 0.02 -0.04 0.89 0.88 1a4oD1 LEU 216 HA -0.02 0.02 0.21 -0.75 4.35 3.81 1a4oD1 LEU 216 HB2 -0.00 0.05 0.07 -0.04 1.64 1.71 1a4oD1 LEU 216 HB3 -0.00 -0.14 0.13 -0.04 1.64 1.59 1a4oD1 LEU 216 HG -0.01 0.01 -0.11 -0.04 1.64 1.49 1a4oD1 LEU 216 HD13 -0.01 0.01 0.01 -0.04 0.93 0.89 1a4oD1 LEU 216 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1a4oD1 ILE 217 H -0.01 0.18 0.09 -0.55 8.25 7.96 1a4oD1 ILE 217 HA -0.01 0.08 0.25 -0.75 4.18 3.74 1a4oD1 ILE 217 HB 0.01 -0.09 0.09 -0.04 1.89 1.86 1a4oD1 ILE 217 HG12 0.01 0.03 0.04 -0.04 1.49 1.53 1a4oD1 ILE 217 HG13 0.00 -0.02 0.17 -0.04 1.21 1.32 1a4oD1 ILE 217 HG23 0.01 0.01 -0.23 -0.04 0.93 0.68 1a4oD1 ILE 217 HD13 0.02 0.01 0.03 -0.04 0.88 0.89 1a4oD1 MET 218 H -0.00 0.14 -0.01 -0.55 8.47 8.05 1a4oD1 MET 218 HA -0.03 0.10 0.46 -0.75 4.52 4.29 1a4oD1 MET 218 HB2 0.02 0.00 0.06 -0.04 2.15 2.18 1a4oD1 MET 218 HB3 0.07 0.07 -0.03 -0.04 2.03 2.09 1a4oD1 MET 218 HG2 0.07 0.01 -0.00 -0.04 2.63 2.67 1a4oD1 MET 218 HG3 0.04 -0.07 0.03 -0.04 2.56 2.52 1a4oD1 MET 218 HE3 0.17 0.01 -0.16 -0.04 2.10 2.08 1a4oD1 GLN 219 H -0.06 0.17 -0.30 -0.55 8.47 7.73 1a4oD1 GLN 219 HA -0.17 0.11 0.64 -0.75 4.36 4.19 1a4oD1 GLN 219 HB2 -0.05 0.01 0.06 -0.04 2.15 2.13 1a4oD1 GLN 219 HB3 -0.07 0.09 0.05 -0.04 2.02 2.05 1a4oD1 GLN 219 HG2 -0.09 -0.05 0.06 -0.04 2.40 2.28 1a4oD1 GLN 219 HG3 -0.04 0.02 0.00 -0.04 2.39 2.33 1a4oD1 GLN 219 HE21 -0.05 0.01 -0.04 -0.04 6.97 6.85 1a4oD1 GLN 219 HE22 -0.04 0.01 -0.03 -0.04 7.69 7.59 1a4oD1 LEU 220 H -0.09 0.72 -0.02 -0.55 8.37 8.44 1a4oD1 LEU 220 HA -0.11 -0.02 0.29 -0.75 4.35 3.75 1a4oD1 LEU 220 HB2 -0.05 0.24 0.14 -0.04 1.64 1.93 1a4oD1 LEU 220 HB3 -0.06 -0.03 -0.07 -0.04 1.64 1.45 1a4oD1 LEU 220 HG -0.05 -0.03 0.02 -0.04 1.64 1.54 1a4oD1 LEU 220 HD13 -0.04 0.00 0.03 -0.04 0.93 0.88 1a4oD1 LEU 220 HD23 -0.02 -0.02 -0.09 -0.04 0.89 0.71 1a4oD1 LEU 221 H -0.18 0.32 -0.36 -0.55 8.37 7.60 1a4oD1 LEU 221 HA -0.19 0.12 0.83 -0.75 4.35 4.36 1a4oD1 LEU 221 HB2 -0.06 -0.03 0.08 -0.04 1.64 1.59 1a4oD1 LEU 221 HB3 -0.04 -0.02 0.05 -0.04 1.64 1.58 1a4oD1 LEU 221 HG -0.11 0.08 -0.03 -0.04 1.64 1.54 1a4oD1 LEU 221 HD13 0.07 -0.04 -0.05 -0.04 0.93 0.86 1a4oD1 LEU 221 HD23 -0.06 -0.02 0.01 -0.04 0.89 0.78 1a4oD1 ARG 222 H -0.49 0.32 -0.20 -0.55 8.46 7.54 1a4oD1 ARG 222 HA -0.71 0.05 0.43 -0.75 4.34 3.35 1a4oD1 ARG 222 HB2 -1.09 0.03 0.14 -0.04 1.90 0.94 1a4oD1 ARG 222 HB3 -0.39 0.10 0.29 -0.04 1.80 1.76 1a4oD1 ARG 222 HG2 -0.10 -0.02 -0.21 -0.04 1.67 1.29 1a4oD1 ARG 222 HG3 -0.00 -0.02 -0.03 -0.04 1.67 1.57 1a4oD1 ARG 222 HD2 -0.06 -0.04 -0.05 -0.04 3.22 3.02 1a4oD1 ARG 222 HD3 -0.15 0.03 -0.10 -0.04 3.22 2.95 1a4oD1 ASP 223 H -0.26 0.85 0.01 -0.55 8.40 8.45 1a4oD1 ASP 223 HA -0.16 0.02 0.46 -0.75 4.63 4.20 1a4oD1 ASP 223 HB2 -0.14 -0.02 -0.02 -0.04 2.71 2.49 1a4oD1 ASP 223 HB3 -0.17 0.10 0.03 -0.04 2.70 2.62 1a4oD1 ASN 224 H -0.31 0.37 -0.36 -0.55 8.53 7.70 1a4oD1 ASN 224 HA -0.47 0.04 0.47 -0.75 4.76 4.05 1a4oD1 ASN 224 HB2 -0.36 0.12 0.25 -0.04 2.88 2.85 1a4oD1 ASN 224 HB3 -1.13 -0.05 0.01 -0.04 2.79 1.58 1a4oD1 ASN 224 HD21 -0.05 -0.08 -0.01 -0.04 7.03 6.85 1a4oD1 ASN 224 HD22 -0.14 0.45 0.10 -0.04 7.74 8.11 1a4oD1 LEU 225 H -0.37 0.35 -0.74 -0.55 8.37 7.07 1a4oD1 LEU 225 HA -0.40 -0.12 0.57 -0.75 4.35 3.64 1a4oD1 LEU 225 HB2 -0.14 0.29 0.12 -0.04 1.64 1.87 1a4oD1 LEU 225 HB3 -0.05 -0.01 0.02 -0.04 1.64 1.55 1a4oD1 LEU 225 HG 0.06 -0.02 0.09 -0.04 1.64 1.72 1a4oD1 LEU 225 HD13 -0.14 -0.01 -0.05 -0.04 0.93 0.69 1a4oD1 LEU 225 HD23 0.09 0.01 -0.05 -0.04 0.89 0.90 1a4oD1 THR 226 H -0.25 0.38 -0.34 -0.55 8.28 7.53 1a4oD1 THR 226 HA -0.08 0.07 0.55 -0.75 4.39 4.17 1a4oD1 THR 226 HB -0.13 0.12 0.08 -0.04 4.32 4.35 1a4oD1 THR 226 HG23 -0.06 -0.02 -0.01 -0.04 1.22 1.09 1a4oD1 LEU 227 H -0.35 0.12 -0.42 -0.55 8.37 7.17 1a4oD1 LEU 227 HA -0.07 0.06 0.53 -0.75 4.35 4.12 1a4oD1 LEU 227 HB2 -0.53 -0.03 0.11 -0.04 1.64 1.15 1a4oD1 LEU 227 HB3 -0.06 -0.04 0.04 -0.04 1.64 1.54 1a4oD1 LEU 227 HG -0.47 0.06 0.15 -0.04 1.64 1.34 1a4oD1 LEU 227 HD13 -0.14 -0.01 0.03 -0.04 0.93 0.77 1a4oD1 LEU 227 HD23 -0.12 -0.03 -0.06 -0.04 0.89 0.63 1a4oD1 TRP 228 H -0.76 0.37 0.07 -0.55 7.97 7.10 1a4oD1 TRP 228 HA -0.09 0.25 0.72 -0.75 4.62 4.75 1a4oD1 TRP 228 HB2 -0.19 -0.09 0.09 -0.04 3.23 3.00 1a4oD1 TRP 228 HB3 -0.28 0.03 0.02 -0.04 3.23 2.96 1a4oD1 TRP 228 HD1 0.02 -0.01 -0.07 -0.04 7.22 7.11 1a4oD1 TRP 228 HE1 0.14 -0.02 0.02 -0.04 10.20 10.29 1a4oD1 TRP 228 HE3 -0.07 -0.14 0.06 -0.04 7.59 7.40 1a4oD1 TRP 228 HZ2 0.05 -0.01 -0.02 -0.04 7.44 7.41 1a4oD1 TRP 228 HZ3 -0.03 -0.10 -0.20 -0.04 7.13 6.76 1a4oD1 TRP 228 HH2 0.00 0.02 -0.11 -0.04 7.19 7.07