============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 11 0.840 1.292 14.436 22.752 -99.200 -91.000 TYR 17 0.840 12.662 15.932 15.005 -99.200 -91.000 TYR 30 0.840 13.188 13.066 -6.395 -99.200 -91.000 PHE 43 1.000 2.024 9.864 9.171 -99.200 -91.000 PHE 46 1.000 7.854 10.818 12.810 -99.200 -91.000 HIS 58 0.900 11.533 0.613 29.166 -99.200 -91.000 TYR 60 0.840 10.441 -5.484 26.329 -99.200 -91.000 HIS 70 0.900 4.736 -13.608 7.394 -99.200 -91.000 TYR 71 0.840 -0.233 -8.505 14.134 -99.200 -91.000 PHE 74 1.000 8.238 -1.330 14.179 -99.200 -91.000 TYR 77 0.840 12.508 -11.778 21.283 -99.200 -91.000 TYR 94 0.840 -8.940 10.560 4.025 -99.200 -91.000 PHE 104 1.000 -6.975 4.559 13.262 -99.200 -91.000 TYR 109 0.840 -13.282 -11.203 9.277 -99.200 -91.000 PHE 112 1.000 -2.883 -11.717 12.999 -99.200 -91.000 TYR 122 0.840 9.238 -14.762 16.926 -99.200 -91.000 PHE 124 1.000 -3.231 -14.167 18.307 -99.200 -91.000 TYR 127 0.840 3.523 -11.902 18.713 -99.200 -91.000 HIS 130 0.900 -1.556 -9.433 19.659 -99.200 -91.000 TRP 131 1.040 0.737 -2.550 23.591 -99.200 -91.000 TRP6 131 1.020 2.861 -2.010 24.488 -99.200 -91.000 TYR 135 0.840 2.077 7.750 13.504 -99.200 -91.000 TYR 137 0.840 -3.171 11.539 6.135 -99.200 -91.000 TYR 143 0.840 10.510 21.859 -3.389 -99.200 -91.000 TYR 155 0.840 2.238 15.930 7.422 -99.200 -91.000 PHE 161 1.000 -5.043 5.587 18.140 -99.200 -91.000 TRP 166 1.040 -8.097 -5.833 24.925 -99.200 -91.000 TRP6 166 1.020 -10.068 -5.254 26.123 -99.200 -91.000 HIS 185 0.900 -17.079 6.256 11.920 -99.200 -91.000 HIS 187 0.900 -15.597 12.780 17.539 -99.200 -91.000 TYR 188 0.840 -6.086 11.672 19.227 -99.200 -91.000 PHE 191 1.000 -10.138 5.309 17.443 -99.200 -91.000 PHE 198 1.000 -15.382 -6.835 20.631 -99.200 -91.000 PHE 204 1.000 -9.943 -8.436 19.159 -99.200 -91.000 TYR 207 0.840 -18.375 -9.442 16.957 -99.200 -91.000 TRP 208 1.040 -13.692 -8.808 15.581 -99.200 -91.000 TRP6 208 1.020 -14.688 -8.200 13.526 -99.200 -91.000 TYR 211 0.840 -17.994 -10.110 11.211 -99.200 -91.000 TYR 222 0.840 -21.278 -13.227 16.012 -99.200 -91.000 TYR 228 0.840 -19.877 -12.629 20.992 -99.200 -91.000 TRP 231 1.040 -24.329 -17.392 18.120 -99.200 -91.000 TRP6 231 1.020 -22.020 -17.665 18.479 -99.200 -91.000 TYR 233 0.840 -29.569 -15.454 28.235 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1az0A1 SER 2 HA 0.10 0.06 0.17 -0.75 4.49 4.07 1az0A1 SER 2 HB2 0.04 -0.07 0.09 -0.04 3.95 3.97 1az0A1 SER 2 HB3 0.04 0.12 0.07 -0.04 3.93 4.12 1az0A1 LEU 3 H -0.03 0.18 0.08 -0.55 8.37 8.05 1az0A1 LEU 3 HA -0.75 0.16 0.47 -0.75 4.35 3.47 1az0A1 LEU 3 HB2 -0.36 0.10 0.10 -0.04 1.64 1.44 1az0A1 LEU 3 HB3 -0.01 -0.08 0.11 -0.04 1.64 1.62 1az0A1 LEU 3 HG -0.00 -0.06 -0.24 -0.04 1.64 1.29 1az0A1 LEU 3 HD13 -0.34 0.02 -0.12 -0.04 0.93 0.45 1az0A1 LEU 3 HD23 -0.59 0.01 -0.08 -0.04 0.89 0.19 1az0A1 ARG 4 H -0.02 0.08 -0.16 -0.55 8.46 7.81 1az0A1 ARG 4 HA -0.43 0.05 0.22 -0.75 4.34 3.43 1az0A1 ARG 4 HB2 -0.29 0.01 0.05 -0.04 1.90 1.62 1az0A1 ARG 4 HB3 -0.20 0.02 0.05 -0.04 1.80 1.62 1az0A1 ARG 4 HG2 -0.51 0.03 -0.16 -0.04 1.67 0.99 1az0A1 ARG 4 HG3 -1.44 -0.02 -0.05 -0.04 1.67 0.12 1az0A1 ARG 4 HD2 -0.61 -0.02 -0.05 -0.04 3.22 2.50 1az0A1 ARG 4 HD3 -0.27 0.02 -0.04 -0.04 3.22 2.89 1az0A1 SER 5 H -0.09 0.14 -0.21 -0.55 8.46 7.76 1az0A1 SER 5 HA -0.12 0.04 0.40 -0.75 4.49 4.05 1az0A1 SER 5 HB2 -0.05 0.00 0.00 -0.04 3.95 3.87 1az0A1 SER 5 HB3 -0.07 -0.02 0.07 -0.04 3.93 3.87 1az0A1 ASP 6 H -0.03 0.56 -0.19 -0.55 8.40 8.20 1az0A1 ASP 6 HA 0.01 -0.00 0.42 -0.75 4.63 4.31 1az0A1 ASP 6 HB2 0.01 0.16 0.20 -0.04 2.71 3.05 1az0A1 ASP 6 HB3 0.08 -0.05 -0.01 -0.04 2.70 2.68 1az0A1 LEU 7 H -0.09 0.83 -0.07 -0.55 8.37 8.49 1az0A1 LEU 7 HA -0.05 -0.00 0.28 -0.75 4.35 3.82 1az0A1 LEU 7 HB2 -0.06 0.05 0.01 -0.04 1.64 1.60 1az0A1 LEU 7 HB3 -0.13 0.06 0.05 -0.04 1.64 1.58 1az0A1 LEU 7 HG -0.07 -0.02 -0.24 -0.04 1.64 1.26 1az0A1 LEU 7 HD13 -0.08 -0.01 -0.08 -0.04 0.93 0.72 1az0A1 LEU 7 HD23 0.06 -0.01 -0.13 -0.04 0.89 0.77 1az0A1 ILE 8 H -0.13 0.54 -0.18 -0.55 8.25 7.93 1az0A1 ILE 8 HA -0.08 -0.05 0.35 -0.75 4.18 3.64 1az0A1 ILE 8 HB -0.13 0.18 0.23 -0.04 1.89 2.13 1az0A1 ILE 8 HG12 -0.15 -0.11 0.05 -0.04 1.49 1.25 1az0A1 ILE 8 HG13 -0.23 0.01 0.05 -0.04 1.21 1.01 1az0A1 ILE 8 HG23 -0.11 -0.01 -0.07 -0.04 0.93 0.69 1az0A1 ILE 8 HD13 -0.23 -0.01 -0.03 -0.04 0.88 0.58 1az0A1 ASN 9 H -0.05 0.63 -0.18 -0.55 8.53 8.39 1az0A1 ASN 9 HA -0.00 -0.02 0.24 -0.75 4.76 4.23 1az0A1 ASN 9 HB2 -0.01 0.16 0.22 -0.04 2.88 3.21 1az0A1 ASN 9 HB3 0.01 -0.05 0.01 -0.04 2.79 2.72 1az0A1 ASN 9 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 1az0A1 ASN 9 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 1az0A1 ALA 10 H -0.00 0.64 -0.09 -0.55 8.40 8.40 1az0A1 ALA 10 HA 0.03 -0.00 0.36 -0.75 4.34 3.97 1az0A1 ALA 10 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1az0A1 LEU 11 H -0.01 0.66 -0.10 -0.55 8.37 8.38 1az0A1 LEU 11 HA -0.00 0.01 0.41 -0.75 4.35 4.01 1az0A1 LEU 11 HB2 -0.03 0.10 0.09 -0.04 1.64 1.76 1az0A1 LEU 11 HB3 -0.04 -0.05 -0.10 -0.04 1.64 1.41 1az0A1 LEU 11 HG -0.06 0.04 -0.02 -0.04 1.64 1.55 1az0A1 LEU 11 HD13 -0.11 -0.02 -0.16 -0.04 0.93 0.60 1az0A1 LEU 11 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.78 1az0A1 TYR 12 H 0.15 0.70 -0.04 -0.55 8.29 8.55 1az0A1 TYR 12 HA 0.01 -0.02 0.38 -0.75 4.56 4.18 1az0A1 TYR 12 HB2 -0.01 0.07 0.12 -0.04 3.06 3.19 1az0A1 TYR 12 HB3 0.00 0.10 0.10 -0.04 2.98 3.14 1az0A1 TYR 12 HD2 0.02 0.03 -0.05 -0.04 7.15 7.11 1az0A1 TYR 12 HE2 0.05 -0.03 0.01 -0.04 6.85 6.84 1az0A1 ASP 13 H 0.15 0.50 -0.22 -0.55 8.40 8.29 1az0A1 ASP 13 HA 0.07 0.00 0.46 -0.75 4.63 4.41 1az0A1 ASP 13 HB2 0.10 0.02 0.13 -0.04 2.71 2.92 1az0A1 ASP 13 HB3 0.08 0.14 0.24 -0.04 2.70 3.11 1az0A1 GLU 14 H 0.08 0.65 0.03 -0.55 8.60 8.81 1az0A1 GLU 14 HA 0.26 -0.02 0.25 -0.75 4.29 4.02 1az0A1 ASN 15 H 0.15 0.55 -0.29 -0.55 8.53 8.39 1az0A1 ASN 15 HA 0.34 0.01 0.32 -0.75 4.76 4.67 1az0A1 ASN 15 HB2 0.18 0.03 0.07 -0.04 2.88 3.12 1az0A1 ASN 15 HB3 -0.04 0.11 0.11 -0.04 2.79 2.93 1az0A1 ASN 15 HD21 -0.09 0.04 -0.27 -0.04 7.03 6.67 1az0A1 ASN 15 HD22 -0.14 -0.00 -0.07 -0.04 7.74 7.48 1az0A1 GLN 16 H -0.03 0.38 -0.23 -0.55 8.47 8.04 1az0A1 GLN 16 HA -0.06 0.01 0.53 -0.75 4.36 4.08 1az0A1 LYS 17 H 0.04 0.43 -0.08 -0.55 8.42 8.25 1az0A1 LYS 17 HA -0.15 0.10 0.53 -0.75 4.32 4.04 1az0A1 TYR 18 H 0.15 0.47 -0.27 -0.55 8.29 8.10 1az0A1 TYR 18 HA 0.07 0.11 0.86 -0.75 4.56 4.84 1az0A1 TYR 18 HB2 0.32 0.04 -0.06 -0.04 3.06 3.33 1az0A1 TYR 18 HB3 0.17 -0.07 -0.11 -0.04 2.98 2.93 1az0A1 TYR 18 HD2 0.10 0.04 -0.03 -0.04 7.15 7.23 1az0A1 TYR 18 HE2 0.04 -0.06 -0.04 -0.04 6.85 6.75 1az0A1 ASP 19 H 0.15 0.21 0.09 -0.55 8.40 8.31 1az0A1 ASP 19 HA 0.11 0.16 0.88 -0.75 4.63 5.03 1az0A1 VAL 20 H 0.04 0.13 0.06 -0.55 8.24 7.92 1az0A1 VAL 20 HA 0.04 0.07 0.54 -0.75 4.13 4.03 1az0A1 VAL 20 HB -0.04 -0.02 0.07 -0.04 2.12 2.09 1az0A1 VAL 20 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 1az0A1 VAL 20 HG23 -0.10 0.01 -0.05 -0.04 0.95 0.78 1az0A1 CYS 21 H -0.01 0.08 0.20 -0.55 8.50 8.22 1az0A1 CYS 21 HA -0.09 0.21 0.95 -0.75 4.58 4.90 1az0A1 CYS 21 HB2 -0.13 0.06 0.01 -0.04 2.97 2.87 1az0A1 CYS 21 HB3 -0.08 0.06 -0.23 -0.04 2.97 2.68 1az0A1 GLY 22 H -0.02 0.14 0.16 -0.55 8.43 8.17 1az0A1 GLY 22 HA2 -0.01 0.04 0.39 -0.51 4.01 3.92 1az0A1 GLY 22 HA3 -0.01 0.13 0.38 -0.51 4.01 4.00 1az0A1 ILE 23 H 0.09 0.54 0.31 -0.55 8.25 8.64 1az0A1 ILE 23 HA 0.03 0.14 0.89 -0.75 4.18 4.49 1az0A1 ILE 23 HB 0.02 0.02 0.05 -0.04 1.89 1.93 1az0A1 ILE 23 HG12 0.08 0.10 0.09 -0.04 1.49 1.72 1az0A1 ILE 23 HG13 0.15 -0.06 -0.03 -0.04 1.21 1.23 1az0A1 ILE 23 HG23 -0.01 -0.00 -0.10 -0.04 0.93 0.78 1az0A1 ILE 23 HD13 -0.13 -0.01 -0.04 -0.04 0.88 0.66 1az0A1 ILE 24 H 0.05 0.19 0.17 -0.55 8.25 8.11 1az0A1 ILE 24 HA 0.11 0.34 1.02 -0.75 4.18 4.90 1az0A1 ILE 24 HB 0.04 -0.00 -0.17 -0.04 1.89 1.72 1az0A1 ILE 24 HG12 0.04 0.15 -0.13 -0.04 1.49 1.51 1az0A1 ILE 24 HG13 0.04 0.04 -0.17 -0.04 1.21 1.08 1az0A1 ILE 24 HG23 0.03 -0.01 -0.04 -0.04 0.93 0.86 1az0A1 ILE 24 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.75 1az0A1 SER 25 H 0.11 0.58 0.26 -0.55 8.46 8.86 1az0A1 SER 25 HA 0.06 0.20 0.85 -0.75 4.49 4.84 1az0A1 SER 25 HB2 0.09 0.00 0.15 -0.04 3.95 4.15 1az0A1 SER 25 HB3 0.23 0.15 0.09 -0.04 3.93 4.35 1az0A1 ALA 26 H 0.03 0.20 0.16 -0.55 8.40 8.24 1az0A1 ALA 26 HA 0.02 0.15 0.44 -0.75 4.34 4.19 1az0A1 ALA 26 HB3 0.02 0.02 0.10 -0.04 1.41 1.51 1az0A1 GLU 27 H 0.04 -0.01 -0.34 -0.55 8.60 7.74 1az0A1 GLU 27 HA 0.02 0.20 0.72 -0.75 4.29 4.47 1az0A1 GLY 28 H 0.03 0.48 -0.35 -0.55 8.43 8.05 1az0A1 GLY 28 HA2 0.02 0.07 0.23 -0.51 4.01 3.82 1az0A1 GLY 28 HA3 0.01 0.09 0.26 -0.51 4.01 3.87 1az0A1 LYS 29 H 0.03 -0.05 -0.10 -0.55 8.42 7.75 1az0A1 LYS 29 HA -0.06 0.25 0.79 -0.75 4.32 4.54 1az0A1 ILE 30 H -0.10 0.56 0.34 -0.55 8.25 8.50 1az0A1 ILE 30 HA 0.06 0.31 1.03 -0.75 4.18 4.82 1az0A1 ILE 30 HB 0.05 -0.08 -0.10 -0.04 1.89 1.72 1az0A1 ILE 30 HG12 0.02 -0.00 -0.28 -0.04 1.49 1.19 1az0A1 ILE 30 HG13 0.01 -0.03 -0.48 -0.04 1.21 0.68 1az0A1 ILE 30 HG23 0.00 0.02 -0.31 -0.04 0.93 0.61 1az0A1 ILE 30 HD13 0.01 -0.02 -0.42 -0.04 0.88 0.41 1az0A1 TYR 31 H 0.24 0.55 0.34 -0.55 8.29 8.87 1az0A1 TYR 31 HA 0.08 0.22 0.85 -0.75 4.56 4.96 1az0A1 TYR 31 HB2 0.01 -0.09 0.15 -0.04 3.06 3.09 1az0A1 TYR 31 HB3 0.01 0.10 0.09 -0.04 2.98 3.13 1az0A1 TYR 31 HD2 0.01 0.12 -0.06 -0.04 7.15 7.18 1az0A1 TYR 31 HE2 0.00 -0.04 -0.09 -0.04 6.85 6.68 1az0A1 PRO 32 HA -0.01 0.25 0.74 -0.51 4.44 4.90 1az0A1 PRO 32 HB2 0.04 -0.01 -0.02 -0.04 2.28 2.26 1az0A1 PRO 32 HB3 -0.03 0.14 0.13 -0.04 2.02 2.22 1az0A1 PRO 32 HG2 0.27 0.11 0.11 -0.04 2.03 2.48 1az0A1 PRO 32 HG3 0.13 -0.02 0.02 -0.04 2.03 2.12 1az0A1 PRO 32 HD2 0.15 0.04 0.24 -0.04 3.68 4.07 1az0A1 PRO 32 HD3 0.18 0.24 0.37 -0.04 3.65 4.39 1az0A1 LEU 33 H -0.05 0.31 0.17 -0.55 8.37 8.25 1az0A1 LEU 33 HA -0.03 0.02 0.51 -0.75 4.35 4.09 1az0A1 LEU 33 HB2 -0.08 0.08 0.06 -0.04 1.64 1.65 1az0A1 LEU 33 HB3 -0.09 0.01 0.01 -0.04 1.64 1.53 1az0A1 LEU 33 HG -0.06 0.11 -0.43 -0.04 1.64 1.22 1az0A1 LEU 33 HD13 -0.07 -0.01 -0.19 -0.04 0.93 0.62 1az0A1 LEU 33 HD23 -0.06 -0.01 -0.21 -0.04 0.89 0.57 1az0A1 GLY 34 H -0.05 0.03 0.17 -0.55 8.43 8.03 1az0A1 GLY 34 HA2 -0.03 0.22 0.73 -0.51 4.01 4.42 1az0A1 GLY 34 HA3 -0.04 -0.06 0.33 -0.51 4.01 3.73 1az0A1 SER 35 H -0.04 0.15 0.06 -0.55 8.46 8.09 1az0A1 SER 35 HA -0.08 0.24 0.83 -0.75 4.49 4.72 1az0A1 ASP 36 H -0.07 0.18 -0.28 -0.55 8.40 7.68 1az0A1 ASP 36 HA -0.05 0.22 0.77 -0.75 4.63 4.82 1az0A1 THR 37 H 0.04 0.22 0.13 -0.55 8.28 8.11 1az0A1 THR 37 HA 0.12 0.11 0.35 -0.75 4.39 4.21 1az0A1 THR 37 HB 0.14 0.02 0.08 -0.04 4.32 4.51 1az0A1 THR 37 HG23 0.26 0.03 -0.12 -0.04 1.22 1.36 1az0A1 LYS 38 H 0.01 0.08 -0.19 -0.55 8.42 7.77 1az0A1 LYS 38 HA 0.01 0.08 0.21 -0.75 4.32 3.87 1az0A1 VAL 39 H -0.07 0.10 -0.40 -0.55 8.24 7.31 1az0A1 VAL 39 HA -0.09 0.09 0.49 -0.75 4.13 3.87 1az0A1 VAL 39 HB -0.13 0.09 0.12 -0.04 2.12 2.17 1az0A1 VAL 39 HG13 -0.13 -0.01 -0.03 -0.04 0.97 0.76 1az0A1 VAL 39 HG23 -0.06 -0.03 0.01 -0.04 0.95 0.83 1az0A1 LEU 40 H -0.23 0.47 0.00 -0.55 8.37 8.07 1az0A1 LEU 40 HA -0.67 0.02 0.23 -0.75 4.35 3.18 1az0A1 LEU 40 HB2 -0.48 -0.02 0.06 -0.04 1.64 1.16 1az0A1 LEU 40 HB3 -0.90 -0.01 -0.01 -0.04 1.64 0.67 1az0A1 LEU 40 HG -0.37 -0.00 0.03 -0.04 1.64 1.25 1az0A1 LEU 40 HD13 -0.79 0.01 -0.16 -0.04 0.93 -0.05 1az0A1 LEU 40 HD23 -0.53 0.00 -0.07 -0.04 0.89 0.25 1az0A1 SER 41 H -0.07 0.82 -0.15 -0.55 8.46 8.52 1az0A1 SER 41 HA 0.11 0.00 0.22 -0.75 4.49 4.07 1az0A1 SER 41 HB2 0.08 0.00 -0.04 -0.04 3.95 3.95 1az0A1 SER 41 HB3 0.13 -0.07 0.02 -0.04 3.93 3.97 1az0A1 THR 42 H -0.08 0.37 -0.25 -0.55 8.28 7.76 1az0A1 THR 42 HA -0.01 0.00 0.38 -0.75 4.39 4.01 1az0A1 THR 42 HB -0.08 0.15 0.23 -0.04 4.32 4.57 1az0A1 THR 42 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 1az0A1 ILE 43 H -0.23 0.55 -0.12 -0.55 8.25 7.90 1az0A1 ILE 43 HA -0.10 0.01 0.31 -0.75 4.18 3.65 1az0A1 ILE 43 HB -0.63 0.09 0.12 -0.04 1.89 1.43 1az0A1 ILE 43 HG12 -0.23 0.18 -0.08 -0.04 1.49 1.32 1az0A1 ILE 43 HG13 -0.21 0.00 -0.10 -0.04 1.21 0.86 1az0A1 ILE 43 HG23 -0.23 -0.00 -0.11 -0.04 0.93 0.54 1az0A1 ILE 43 HD13 -0.09 -0.02 -0.08 -0.04 0.88 0.65 1az0A1 PHE 44 H -0.44 0.67 -0.05 -0.55 8.34 7.97 1az0A1 PHE 44 HA -0.27 -0.00 0.26 -0.75 4.62 3.85 1az0A1 PHE 44 HB2 -0.28 0.09 0.08 -0.04 3.15 3.00 1az0A1 PHE 44 HB3 -1.04 -0.04 -0.04 -0.04 3.06 1.90 1az0A1 PHE 44 HD2 -0.36 -0.05 -0.14 -0.04 7.28 6.70 1az0A1 PHE 44 HE2 -0.36 -0.02 -0.10 -0.04 7.38 6.86 1az0A1 PHE 44 HZ -0.59 -0.00 -0.08 -0.04 7.32 6.60 1az0A1 GLU 45 H 0.07 0.57 -0.25 -0.55 8.60 8.45 1az0A1 GLU 45 HA 0.20 -0.03 0.48 -0.75 4.29 4.18 1az0A1 LEU 46 H 0.07 0.59 -0.03 -0.55 8.37 8.45 1az0A1 LEU 46 HA 0.10 -0.01 0.36 -0.75 4.35 4.04 1az0A1 LEU 46 HB2 0.05 0.13 0.21 -0.04 1.64 1.99 1az0A1 LEU 46 HB3 0.05 -0.05 0.02 -0.04 1.64 1.61 1az0A1 LEU 46 HG 0.02 0.12 0.08 -0.04 1.64 1.82 1az0A1 LEU 46 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 1az0A1 LEU 46 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 1az0A1 PHE 47 H 0.24 0.66 -0.02 -0.55 8.34 8.67 1az0A1 PHE 47 HA -0.00 0.01 0.48 -0.75 4.62 4.36 1az0A1 PHE 47 HB2 0.02 -0.03 0.01 -0.04 3.15 3.11 1az0A1 PHE 47 HB3 0.03 0.06 0.06 -0.04 3.06 3.17 1az0A1 PHE 47 HD2 0.01 0.00 -0.09 -0.04 7.28 7.16 1az0A1 PHE 47 HE2 0.10 -0.00 -0.14 -0.04 7.38 7.30 1az0A1 PHE 47 HZ 0.12 0.11 -0.44 -0.04 7.32 7.07 1az0A1 SER 48 H 0.16 0.43 -0.31 -0.55 8.46 8.19 1az0A1 SER 48 HA -0.16 0.03 0.49 -0.75 4.49 4.09 1az0A1 SER 48 HB2 0.14 0.10 0.08 -0.04 3.95 4.24 1az0A1 SER 48 HB3 0.02 -0.15 0.00 -0.04 3.93 3.77 1az0A1 ARG 49 H 0.08 0.43 -0.15 -0.55 8.46 8.26 1az0A1 ARG 49 HA -0.16 -0.05 0.25 -0.75 4.34 3.63 1az0A1 ARG 49 HB2 0.08 0.13 0.12 -0.04 1.90 2.20 1az0A1 ARG 49 HB3 0.18 -0.07 0.01 -0.04 1.80 1.88 1az0A1 ARG 49 HG2 0.63 -0.07 0.02 -0.04 1.67 2.21 1az0A1 ARG 49 HG3 0.26 0.36 0.12 -0.04 1.67 2.37 1az0A1 ARG 49 HD2 0.11 -0.04 -0.05 -0.04 3.22 3.20 1az0A1 ARG 49 HD3 0.10 0.03 0.04 -0.04 3.22 3.36 1az0A1 PRO 50 HA -0.05 0.03 0.36 -0.51 4.44 4.28 1az0A1 PRO 50 HB2 -0.08 0.01 -0.00 -0.04 2.28 2.17 1az0A1 PRO 50 HB3 -0.04 0.01 0.07 -0.04 2.02 2.01 1az0A1 PRO 50 HG2 -0.17 0.08 0.02 -0.04 2.03 1.92 1az0A1 PRO 50 HG3 -0.09 0.03 0.04 -0.04 2.03 1.96 1az0A1 PRO 50 HD2 -0.07 0.26 -0.21 -0.04 3.68 3.61 1az0A1 PRO 50 HD3 -0.02 0.08 0.08 -0.04 3.65 3.75 1az0A1 ILE 51 H -0.16 0.38 -0.29 -0.55 8.25 7.63 1az0A1 ILE 51 HA -0.09 0.02 0.36 -0.75 4.18 3.71 1az0A1 ILE 51 HB -0.16 0.13 0.12 -0.04 1.89 1.94 1az0A1 ILE 51 HG12 -0.17 -0.04 -0.02 -0.04 1.49 1.23 1az0A1 ILE 51 HG13 -0.26 0.07 0.05 -0.04 1.21 1.03 1az0A1 ILE 51 HG23 -0.08 -0.02 -0.17 -0.04 0.93 0.62 1az0A1 ILE 51 HD13 -0.31 -0.01 -0.05 -0.04 0.88 0.48 1az0A1 ILE 52 H -0.21 0.57 -0.04 -0.55 8.25 8.02 1az0A1 ILE 52 HA -0.15 -0.03 0.30 -0.75 4.18 3.54 1az0A1 ILE 52 HB -0.56 0.15 0.06 -0.04 1.89 1.51 1az0A1 ILE 52 HG12 -0.25 -0.07 -0.05 -0.04 1.49 1.08 1az0A1 ILE 52 HG13 -0.29 0.15 -0.01 -0.04 1.21 1.02 1az0A1 ILE 52 HG23 -0.41 -0.02 -0.18 -0.04 0.93 0.28 1az0A1 ILE 52 HD13 -0.79 -0.02 -0.15 -0.04 0.88 -0.12 1az0A1 ASN 53 H -0.13 0.48 -0.31 -0.55 8.53 8.02 1az0A1 ASN 53 HA -0.03 0.00 0.29 -0.75 4.76 4.27 1az0A1 ASN 53 HB2 -0.02 0.09 0.07 -0.04 2.88 2.98 1az0A1 ASN 53 HB3 -0.03 0.13 0.14 -0.04 2.79 2.98 1az0A1 ASN 53 HD21 0.01 -0.03 -0.06 -0.04 7.03 6.91 1az0A1 ASN 53 HD22 -0.01 0.04 -0.12 -0.04 7.74 7.61 1az0A1 LYS 54 H -0.05 0.59 -0.06 -0.55 8.42 8.35 1az0A1 LYS 54 HA -0.00 0.00 0.43 -0.75 4.32 4.00 1az0A1 ILE 55 H -0.03 0.67 -0.06 -0.55 8.25 8.28 1az0A1 ILE 55 HA 0.08 0.00 0.27 -0.75 4.18 3.77 1az0A1 ILE 55 HB -0.04 0.07 0.04 -0.04 1.89 1.91 1az0A1 ILE 55 HG12 -0.03 0.20 0.05 -0.04 1.49 1.67 1az0A1 ILE 55 HG13 -0.02 -0.05 -0.14 -0.04 1.21 0.96 1az0A1 ILE 55 HG23 -0.01 -0.03 -0.13 -0.04 0.93 0.72 1az0A1 ILE 55 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.75 1az0A1 ALA 56 H -0.01 0.64 -0.23 -0.55 8.40 8.25 1az0A1 ALA 56 HA 0.01 -0.06 0.38 -0.75 4.34 3.93 1az0A1 ALA 56 HB3 0.00 0.02 -0.04 -0.04 1.41 1.36 1az0A1 GLU 57 H 0.04 0.57 -0.12 -0.55 8.60 8.54 1az0A1 GLU 57 HA 0.04 0.08 0.38 -0.75 4.29 4.04 1az0A1 LYS 58 H 0.07 0.53 -0.11 -0.55 8.42 8.35 1az0A1 LYS 58 HA -0.01 -0.04 0.25 -0.75 4.32 3.77 1az0A1 LYS 58 HB2 0.04 0.06 0.12 -0.04 1.87 2.05 1az0A1 LYS 58 HB3 0.17 0.20 0.07 -0.04 1.79 2.19 1az0A1 LYS 58 HG2 -0.05 -0.04 0.07 -0.04 1.46 1.39 1az0A1 LYS 58 HG3 0.01 -0.04 0.00 -0.04 1.46 1.38 1az0A1 LYS 58 HD2 -0.10 0.01 -0.07 -0.04 1.69 1.49 1az0A1 LYS 58 HD3 -0.41 0.01 -0.10 -0.04 1.68 1.14 1az0A1 LYS 58 HE2 -0.15 -0.02 -0.02 -0.04 2.99 2.76 1az0A1 LYS 58 HE3 -0.07 -0.02 -0.00 -0.04 2.99 2.86 1az0A1 HIS 59 H 0.24 0.37 -0.77 -0.55 8.41 7.71 1az0A1 HIS 59 HA 0.07 0.15 0.94 -0.75 4.63 5.03 1az0A1 HIS 59 HB2 0.24 0.08 0.08 -0.04 3.26 3.61 1az0A1 HIS 59 HB3 0.29 -0.10 0.17 -0.04 3.20 3.52 1az0A1 HIS 59 HD2 0.04 0.45 -0.02 -0.04 6.97 7.39 1az0A1 HIS 59 HE1 0.04 0.03 -0.33 -0.04 7.75 7.44 1az0A1 GLY 60 H 0.08 0.74 0.03 -0.55 8.43 8.73 1az0A1 GLY 60 HA2 -0.00 0.01 0.36 -0.51 4.01 3.87 1az0A1 GLY 60 HA3 -0.04 -0.05 0.46 -0.51 4.01 3.88 1az0A1 TYR 61 H 0.28 0.52 -0.16 -0.55 8.29 8.37 1az0A1 TYR 61 HA -0.11 0.12 0.63 -0.75 4.56 4.45 1az0A1 TYR 61 HB2 -0.02 -0.00 0.01 -0.04 3.06 3.00 1az0A1 TYR 61 HB3 -0.07 0.03 -0.08 -0.04 2.98 2.82 1az0A1 TYR 61 HD2 0.00 0.01 -0.25 -0.04 7.15 6.88 1az0A1 TYR 61 HE2 -0.01 0.03 -0.05 -0.04 6.85 6.79 1az0A1 ILE 62 H -0.25 0.70 0.38 -0.55 8.25 8.53 1az0A1 ILE 62 HA -0.09 0.07 0.61 -0.75 4.18 4.02 1az0A1 ILE 62 HB -0.71 -0.05 -0.02 -0.04 1.89 1.06 1az0A1 ILE 62 HG12 -0.84 0.20 0.08 -0.04 1.49 0.88 1az0A1 ILE 62 HG13 -0.55 -0.05 -0.02 -0.04 1.21 0.55 1az0A1 ILE 62 HG23 -0.09 0.02 -0.01 -0.04 0.93 0.80 1az0A1 ILE 62 HD13 -0.18 -0.02 -0.05 -0.04 0.88 0.59 1az0A1 VAL 63 H 0.02 0.19 0.15 -0.55 8.24 8.04 1az0A1 VAL 63 HA 0.11 0.32 0.97 -0.75 4.13 4.77 1az0A1 VAL 63 HB 0.08 -0.04 0.07 -0.04 2.12 2.20 1az0A1 VAL 63 HG13 0.23 -0.02 -0.17 -0.04 0.97 0.98 1az0A1 VAL 63 HG23 0.03 0.00 -0.24 -0.04 0.95 0.70 1az0A1 GLU 64 H 0.19 0.62 0.28 -0.55 8.60 9.14 1az0A1 GLU 64 HA 0.11 0.13 0.80 -0.75 4.29 4.57 1az0A1 GLU 64 HB2 0.27 -0.03 0.08 -0.04 2.09 2.37 1az0A1 GLU 64 HB3 0.14 0.09 -0.01 -0.04 1.99 2.18 1az0A1 GLU 64 HG2 0.16 0.04 0.04 -0.04 2.34 2.53 1az0A1 GLU 64 HG3 0.25 -0.05 -0.37 -0.04 2.34 2.13 1az0A1 GLU 65 H 0.04 0.12 0.11 -0.55 8.60 8.33 1az0A1 GLU 65 HA -0.13 0.35 0.83 -0.75 4.29 4.59 1az0A1 GLU 65 HB2 -0.03 -0.04 0.03 -0.04 2.09 2.00 1az0A1 GLU 65 HB3 -0.14 0.08 0.15 -0.04 1.99 2.03 1az0A1 GLU 65 HG2 -0.14 0.14 -0.02 -0.04 2.34 2.28 1az0A1 GLU 65 HG3 0.06 -0.13 -0.14 -0.04 2.34 2.10 1az0A1 PRO 66 HA -0.02 -0.04 0.43 -0.51 4.44 4.30 1az0A1 PRO 66 HB2 -0.04 0.03 -0.01 -0.04 2.28 2.23 1az0A1 PRO 66 HB3 0.04 -0.03 -0.01 -0.04 2.02 1.98 1az0A1 PRO 66 HG2 -0.04 0.04 -0.16 -0.04 2.03 1.83 1az0A1 PRO 66 HG3 -0.02 0.07 -0.25 -0.04 2.03 1.79 1az0A1 PRO 66 HD2 -0.14 -0.00 0.20 -0.04 3.68 3.70 1az0A1 PRO 66 HD3 -0.17 0.33 0.19 -0.04 3.65 3.97 1az0A1 LYS 67 H -0.05 0.07 0.19 -0.55 8.42 8.07 1az0A1 LYS 67 HA -0.04 0.11 0.59 -0.75 4.32 4.23 1az0A1 GLN 68 H -0.19 0.03 0.04 -0.55 8.47 7.81 1az0A1 GLN 68 HA -0.13 0.10 0.65 -0.75 4.36 4.23 1az0A1 GLN 69 H -0.10 0.06 0.09 -0.55 8.47 7.98 1az0A1 GLN 69 HA -0.03 0.15 0.43 -0.75 4.36 4.15 1az0A1 GLN 69 HB2 -0.03 -0.01 0.07 -0.04 2.15 2.14 1az0A1 GLN 69 HB3 -0.01 -0.07 0.13 -0.04 2.02 2.04 1az0A1 GLN 69 HG2 -0.03 0.08 -0.02 -0.04 2.40 2.39 1az0A1 GLN 69 HG3 -0.04 0.01 0.03 -0.04 2.39 2.36 1az0A1 GLN 69 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 1az0A1 GLN 69 HE22 -0.00 -0.03 0.03 -0.04 7.69 7.64 1az0A1 ASN 70 H 0.04 0.12 0.11 -0.55 8.53 8.25 1az0A1 ASN 70 HA 0.10 -0.01 0.31 -0.75 4.76 4.40 1az0A1 HIS 71 H 0.17 0.09 -0.50 -0.55 8.41 7.63 1az0A1 HIS 71 HA 0.09 0.27 0.81 -0.75 4.63 5.04 1az0A1 HIS 71 HB2 -0.00 0.12 -0.13 -0.04 3.26 3.21 1az0A1 HIS 71 HB3 0.01 0.04 -0.21 -0.04 3.20 3.00 1az0A1 HIS 71 HD2 -0.02 -0.02 -0.24 -0.04 6.97 6.65 1az0A1 HIS 71 HE1 0.02 -0.07 -0.06 -0.04 7.75 7.60 1az0A1 TYR 72 H 0.13 0.71 0.34 -0.55 8.29 8.92 1az0A1 TYR 72 HA -0.05 0.02 0.67 -0.75 4.56 4.45 1az0A1 TYR 72 HB2 0.01 -0.05 0.09 -0.04 3.06 3.07 1az0A1 TYR 72 HB3 -0.29 0.14 0.21 -0.04 2.98 3.00 1az0A1 TYR 72 HD2 -0.41 -0.01 -0.07 -0.04 7.15 6.63 1az0A1 TYR 72 HE2 -0.24 0.02 -0.06 -0.04 6.85 6.52 1az0A1 PRO 73 HA -0.75 -0.01 0.39 -0.51 4.44 3.56 1az0A1 PRO 73 HB2 -0.46 0.18 0.01 -0.04 2.28 1.96 1az0A1 PRO 73 HB3 -1.60 -0.02 0.01 -0.04 2.02 0.37 1az0A1 PRO 73 HG2 -0.17 0.07 -0.37 -0.04 2.03 1.51 1az0A1 PRO 73 HG3 -0.36 0.01 0.05 -0.04 2.03 1.68 1az0A1 PRO 73 HD2 -0.07 0.07 0.39 -0.04 3.68 4.03 1az0A1 PRO 73 HD3 -0.54 0.07 -0.21 -0.04 3.65 2.92 1az0A1 ASP 74 H -0.18 0.05 0.27 -0.55 8.40 7.99 1az0A1 ASP 74 HA -0.29 0.09 0.53 -0.75 4.63 4.21 1az0A1 ASP 74 HB2 -0.07 0.03 0.22 -0.04 2.71 2.85 1az0A1 ASP 74 HB3 -0.61 0.03 0.11 -0.04 2.70 2.19 1az0A1 PHE 75 H -0.06 0.34 -0.01 -0.55 8.34 8.06 1az0A1 PHE 75 HA 0.01 0.32 0.86 -0.75 4.62 5.06 1az0A1 PHE 75 HB2 -0.02 -0.13 0.05 -0.04 3.15 3.02 1az0A1 PHE 75 HB3 -0.00 0.03 -0.09 -0.04 3.06 2.96 1az0A1 PHE 75 HD2 0.01 -0.01 -0.14 -0.04 7.28 7.10 1az0A1 PHE 75 HE2 0.03 -0.03 -0.07 -0.04 7.38 7.27 1az0A1 PHE 75 HZ 0.03 0.04 -0.04 -0.04 7.32 7.31 1az0A1 THR 76 H 0.15 0.78 0.31 -0.55 8.28 8.96 1az0A1 THR 76 HA 0.16 0.25 1.03 -0.75 4.39 5.08 1az0A1 THR 76 HB 0.28 -0.03 0.13 -0.04 4.32 4.66 1az0A1 THR 76 HG23 0.19 -0.01 -0.18 -0.04 1.22 1.17 1az0A1 LEU 77 H 0.05 0.66 0.34 -0.55 8.37 8.88 1az0A1 LEU 77 HA 0.14 0.53 1.17 -0.75 4.35 5.43 1az0A1 LEU 77 HB2 -0.16 -0.08 0.10 -0.04 1.64 1.46 1az0A1 LEU 77 HB3 -0.08 -0.01 -0.01 -0.04 1.64 1.51 1az0A1 LEU 77 HG -0.01 0.10 -0.13 -0.04 1.64 1.56 1az0A1 LEU 77 HD13 0.03 -0.01 -0.39 -0.04 0.93 0.51 1az0A1 LEU 77 HD23 -0.24 -0.02 -0.11 -0.04 0.89 0.48 1az0A1 TYR 78 H 0.05 0.49 0.29 -0.55 8.29 8.58 1az0A1 TYR 78 HA 0.14 0.11 0.40 -0.75 4.56 4.46 1az0A1 TYR 78 HB2 -0.13 0.13 -0.01 -0.04 3.06 3.02 1az0A1 TYR 78 HB3 -0.14 0.04 -0.04 -0.04 2.98 2.80 1az0A1 TYR 78 HD2 -0.08 0.09 -0.45 -0.04 7.15 6.66 1az0A1 TYR 78 HE2 -0.01 -0.00 -0.14 -0.04 6.85 6.65 1az0A1 LYS 79 H -0.14 0.23 0.11 -0.55 8.42 8.06 1az0A1 LYS 79 HA -0.35 0.34 0.83 -0.75 4.32 4.39 1az0A1 PRO 80 HA 0.10 0.09 0.41 -0.51 4.44 4.53 1az0A1 PRO 80 HB2 -0.03 0.02 -0.06 -0.04 2.28 2.17 1az0A1 PRO 80 HB3 -0.01 0.03 0.08 -0.04 2.02 2.08 1az0A1 PRO 80 HG2 -0.09 0.04 0.08 -0.04 2.03 2.03 1az0A1 PRO 80 HG3 -0.15 0.05 0.08 -0.04 2.03 1.97 1az0A1 PRO 80 HD2 -0.15 0.08 0.26 -0.04 3.68 3.83 1az0A1 PRO 80 HD3 -0.24 0.29 0.34 -0.04 3.65 3.99 1az0A1 SER 81 H -0.07 0.09 -0.28 -0.55 8.46 7.65 1az0A1 SER 81 HA -0.02 0.08 0.50 -0.75 4.49 4.29 1az0A1 SER 81 HB2 -0.04 0.02 -0.07 -0.04 3.95 3.82 1az0A1 SER 81 HB3 -0.04 0.01 0.07 -0.04 3.93 3.92 1az0A1 GLU 82 H -0.04 0.18 -0.35 -0.55 8.60 7.84 1az0A1 GLU 82 HA -0.04 0.17 0.76 -0.75 4.29 4.43 1az0A1 GLU 82 HB2 -0.06 -0.02 0.21 -0.04 2.09 2.18 1az0A1 GLU 82 HB3 -0.04 -0.03 0.13 -0.04 1.99 2.00 1az0A1 GLU 82 HG2 -0.03 0.02 -0.02 -0.04 2.34 2.27 1az0A1 GLU 82 HG3 -0.04 0.03 -0.35 -0.04 2.34 1.94 1az0A1 PRO 83 HA -0.11 0.09 0.44 -0.51 4.44 4.35 1az0A1 PRO 83 HB2 -0.26 -0.01 0.01 -0.04 2.28 1.98 1az0A1 PRO 83 HB3 -0.08 0.04 0.07 -0.04 2.02 2.01 1az0A1 PRO 83 HG2 -0.09 -0.03 -0.06 -0.04 2.03 1.81 1az0A1 PRO 83 HG3 -0.05 0.03 0.01 -0.04 2.03 1.98 1az0A1 PRO 83 HD2 -0.03 0.15 -0.12 -0.04 3.68 3.64 1az0A1 PRO 83 HD3 0.01 0.45 -0.17 -0.04 3.65 3.90 1az0A1 ASN 84 H -0.10 0.07 -0.46 -0.55 8.53 7.49 1az0A1 ASN 84 HA -0.23 0.24 0.99 -0.75 4.76 5.00 1az0A1 LYS 85 H -0.11 0.36 -0.35 -0.55 8.42 7.77 1az0A1 LYS 85 HA -0.09 0.15 0.55 -0.75 4.32 4.17 1az0A1 LYS 86 H -0.26 0.74 0.09 -0.55 8.42 8.43 1az0A1 LYS 86 HA -0.07 0.18 0.71 -0.75 4.32 4.39 1az0A1 LYS 86 HB2 -0.83 -0.01 -0.10 -0.04 1.87 0.89 1az0A1 LYS 86 HB3 -0.42 -0.03 -0.04 -0.04 1.79 1.26 1az0A1 LYS 86 HG2 -0.51 -0.05 -0.05 -0.04 1.46 0.80 1az0A1 LYS 86 HG3 -0.52 0.15 0.01 -0.04 1.46 1.05 1az0A1 LYS 86 HD2 -0.96 -0.05 -0.09 -0.04 1.69 0.55 1az0A1 LYS 86 HD3 -0.89 -0.08 -0.12 -0.04 1.68 0.55 1az0A1 LYS 86 HE2 -2.71 -0.07 -0.06 -0.04 2.99 0.10 1az0A1 LYS 86 HE3 -1.51 -0.03 -0.04 -0.04 2.99 1.37 1az0A1 ILE 87 H -0.04 0.78 0.42 -0.55 8.25 8.86 1az0A1 ILE 87 HA -0.31 0.12 1.00 -0.75 4.18 4.23 1az0A1 ILE 87 HB -0.39 -0.03 0.11 -0.04 1.89 1.54 1az0A1 ILE 87 HG12 -0.56 -0.05 -0.08 -0.04 1.49 0.76 1az0A1 ILE 87 HG13 -0.19 0.09 -0.24 -0.04 1.21 0.83 1az0A1 ILE 87 HG23 -1.33 -0.03 -0.26 -0.04 0.93 -0.72 1az0A1 ILE 87 HD13 -0.46 -0.02 -0.07 -0.04 0.88 0.29 1az0A1 ALA 88 H -0.34 0.60 0.33 -0.55 8.40 8.44 1az0A1 ALA 88 HA -0.10 0.27 0.88 -0.75 4.34 4.63 1az0A1 ALA 88 HB3 -0.48 -0.03 0.15 -0.04 1.41 1.01 1az0A1 ILE 89 H -0.02 0.79 0.37 -0.55 8.25 8.85 1az0A1 ILE 89 HA 0.11 0.20 0.97 -0.75 4.18 4.71 1az0A1 ILE 89 HB 0.21 0.00 0.07 -0.04 1.89 2.13 1az0A1 ILE 89 HG12 0.10 -0.01 -0.23 -0.04 1.49 1.30 1az0A1 ILE 89 HG13 -0.07 0.05 -0.36 -0.04 1.21 0.80 1az0A1 ILE 89 HG23 0.15 -0.02 -0.18 -0.04 0.93 0.84 1az0A1 ILE 89 HD13 0.07 -0.00 -0.15 -0.04 0.88 0.76 1az0A1 ASP 90 H 0.12 0.63 0.35 -0.55 8.40 8.95 1az0A1 ASP 90 HA 0.07 0.03 1.00 -0.75 4.63 4.98 1az0A1 ASP 90 HB2 0.07 -0.01 -0.08 -0.04 2.71 2.65 1az0A1 ASP 90 HB3 0.17 0.03 0.03 -0.04 2.70 2.88 1az0A1 ILE 91 H 0.14 0.14 0.18 -0.55 8.25 8.16 1az0A1 ILE 91 HA 0.11 0.25 0.94 -0.75 4.18 4.73 1az0A1 ILE 91 HB 0.18 -0.03 0.11 -0.04 1.89 2.11 1az0A1 ILE 91 HG12 0.31 -0.16 -0.04 -0.04 1.49 1.56 1az0A1 ILE 91 HG13 0.33 0.04 0.03 -0.04 1.21 1.57 1az0A1 ILE 91 HG23 0.31 0.02 -0.18 -0.04 0.93 1.04 1az0A1 ILE 91 HD13 0.26 0.02 -0.07 -0.04 0.88 1.04 1az0A1 LYS 92 H 0.03 0.74 0.41 -0.55 8.42 9.05 1az0A1 LYS 92 HA 0.17 0.17 0.99 -0.75 4.32 4.90 1az0A1 LYS 92 HB2 -0.17 -0.04 -0.01 -0.04 1.87 1.61 1az0A1 LYS 92 HB3 0.25 -0.02 0.06 -0.04 1.79 2.03 1az0A1 LYS 92 HG2 0.04 -0.01 -0.31 -0.04 1.46 1.13 1az0A1 LYS 92 HG3 0.04 -0.00 -0.12 -0.04 1.46 1.34 1az0A1 LYS 92 HD2 0.15 0.02 0.05 -0.04 1.69 1.87 1az0A1 LYS 92 HD3 0.13 0.15 -0.25 -0.04 1.68 1.67 1az0A1 LYS 92 HE2 0.15 -0.03 -0.17 -0.04 2.99 2.89 1az0A1 LYS 92 HE3 0.12 0.06 -0.00 -0.04 2.99 3.13 1az0A1 THR 93 H 0.30 0.27 0.26 -0.55 8.28 8.56 1az0A1 THR 93 HA 0.42 0.31 1.06 -0.75 4.39 5.43 1az0A1 THR 93 HB 0.29 -0.08 0.00 -0.04 4.32 4.49 1az0A1 THR 93 HG23 0.53 0.00 -0.09 -0.04 1.22 1.62 1az0A1 THR 94 H 0.21 0.67 0.42 -0.55 8.28 9.03 1az0A1 THR 94 HA 0.06 0.04 0.51 -0.75 4.39 4.24 1az0A1 THR 94 HB -0.58 0.01 -0.01 -0.04 4.32 3.70 1az0A1 THR 94 HG23 -0.66 -0.00 -0.11 -0.04 1.22 0.41 1az0A1 TYR 95 H -0.19 0.19 0.25 -0.55 8.29 7.99 1az0A1 TYR 95 HA -0.75 0.23 1.16 -0.75 4.56 4.45 1az0A1 TYR 95 HB2 -0.93 0.10 0.15 -0.04 3.06 2.34 1az0A1 TYR 95 HB3 -0.58 -0.09 -0.06 -0.04 2.98 2.20 1az0A1 TYR 95 HD2 -0.10 0.03 -0.06 -0.04 7.15 6.98 1az0A1 TYR 95 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.76 1az0A1 THR 96 H -0.16 0.63 0.45 -0.55 8.28 8.65 1az0A1 THR 96 HA -0.26 0.13 0.74 -0.75 4.39 4.25 1az0A1 THR 96 HB -0.12 -0.01 -0.31 -0.04 4.32 3.84 1az0A1 THR 96 HG23 -0.02 -0.07 -0.40 -0.04 1.22 0.69 1az0A1 ASN 97 H -0.05 0.18 0.18 -0.55 8.53 8.29 1az0A1 ASN 97 HA 0.11 0.21 1.07 -0.75 4.76 5.39 1az0A1 ASN 97 HB2 0.02 -0.02 0.16 -0.04 2.88 3.00 1az0A1 ASN 97 HB3 0.05 0.04 0.06 -0.04 2.79 2.90 1az0A1 ASN 97 HD21 0.14 -0.01 0.04 -0.04 7.03 7.16 1az0A1 ASN 97 HD22 0.09 0.07 0.14 -0.04 7.74 8.00 1az0A1 LYS 98 H 0.00 0.23 -0.01 -0.55 8.42 8.09 1az0A1 LYS 98 HA 0.03 0.15 0.72 -0.75 4.32 4.46 1az0A1 GLU 99 H 0.02 0.17 0.08 -0.55 8.60 8.33 1az0A1 GLU 99 HA 0.01 -0.01 0.43 -0.75 4.29 3.96 1az0A1 GLU 99 HB2 0.01 0.04 0.10 -0.04 2.09 2.20 1az0A1 GLU 99 HB3 0.00 0.04 0.03 -0.04 1.99 2.01 1az0A1 GLU 99 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.28 1az0A1 GLU 99 HG3 0.01 -0.07 -0.01 -0.04 2.34 2.23 1az0A1 ASN 100 H 0.03 0.10 0.14 -0.55 8.53 8.26 1az0A1 ASN 100 HA 0.11 -0.06 0.33 -0.75 4.76 4.38 1az0A1 GLU 101 H 0.04 0.26 -0.28 -0.55 8.60 8.07 1az0A1 GLU 101 HA 0.07 0.06 0.43 -0.75 4.29 4.10 1az0A1 LYS 102 H -0.13 0.07 0.13 -0.55 8.42 7.95 1az0A1 LYS 102 HA -0.36 0.14 0.59 -0.75 4.32 3.94 1az0A1 ILE 103 H 0.06 0.64 0.32 -0.55 8.25 8.71 1az0A1 ILE 103 HA -0.07 0.17 0.82 -0.75 4.18 4.35 1az0A1 ILE 103 HB -0.32 0.00 0.01 -0.04 1.89 1.54 1az0A1 ILE 103 HG12 0.14 -0.02 -0.05 -0.04 1.49 1.52 1az0A1 ILE 103 HG13 0.18 0.03 -0.18 -0.04 1.21 1.20 1az0A1 ILE 103 HG23 -0.08 0.02 -0.33 -0.04 0.93 0.51 1az0A1 ILE 103 HD13 -0.05 -0.02 -0.22 -0.04 0.88 0.56 1az0A1 LYS 104 H -0.23 0.35 0.23 -0.55 8.42 8.22 1az0A1 LYS 104 HA 0.27 0.22 0.39 -0.75 4.32 4.45 1az0A1 LYS 104 HB2 0.07 0.02 0.04 -0.04 1.87 1.96 1az0A1 LYS 104 HB3 0.12 0.08 0.03 -0.04 1.79 1.99 1az0A1 LYS 104 HG2 -0.12 -0.08 -0.08 -0.04 1.46 1.14 1az0A1 LYS 104 HG3 -0.08 0.00 -0.18 -0.04 1.46 1.16 1az0A1 LYS 104 HD2 -0.20 0.05 -0.09 -0.04 1.69 1.41 1az0A1 LYS 104 HD3 -0.81 -0.02 -0.13 -0.04 1.68 0.68 1az0A1 LYS 104 HE2 -0.12 0.02 -0.05 -0.04 2.99 2.79 1az0A1 LYS 104 HE3 -0.29 -0.01 -0.05 -0.04 2.99 2.60 1az0A1 PHE 105 H 0.30 0.23 0.18 -0.55 8.34 8.49 1az0A1 PHE 105 HA 0.05 0.18 0.78 -0.75 4.62 4.88 1az0A1 PHE 105 HB2 0.13 -0.01 -0.13 -0.04 3.15 3.09 1az0A1 PHE 105 HB3 0.08 0.11 -0.10 -0.04 3.06 3.11 1az0A1 PHE 105 HD2 0.01 0.01 -0.24 -0.04 7.28 7.01 1az0A1 PHE 105 HE2 -0.50 0.06 -0.26 -0.04 7.38 6.64 1az0A1 PHE 105 HZ 0.04 0.01 -0.34 -0.04 7.32 6.99 1az0A1 THR 106 H 0.21 0.21 0.19 -0.55 8.28 8.34 1az0A1 THR 106 HA 0.07 0.23 0.84 -0.75 4.39 4.77 1az0A1 THR 106 HB 0.05 -0.06 -0.00 -0.04 4.32 4.26 1az0A1 THR 106 HG23 0.05 -0.00 -0.08 -0.04 1.22 1.15 1az0A1 LEU 107 H -0.01 0.79 0.14 -0.55 8.37 8.74 1az0A1 LEU 107 HA 0.09 0.21 0.84 -0.75 4.35 4.73 1az0A1 LEU 107 HB2 -0.05 0.03 -0.13 -0.04 1.64 1.44 1az0A1 LEU 107 HB3 0.03 -0.02 0.06 -0.04 1.64 1.67 1az0A1 LEU 107 HG 0.12 -0.03 -0.51 -0.04 1.64 1.19 1az0A1 LEU 107 HD13 0.05 0.02 -0.26 -0.04 0.93 0.69 1az0A1 LEU 107 HD23 0.08 0.02 -0.23 -0.04 0.89 0.72 1az0A1 GLY 108 H 0.02 0.01 -0.25 -0.55 8.43 7.67 1az0A1 GLY 108 HA2 0.04 0.01 0.30 -0.51 4.01 3.85 1az0A1 GLY 108 HA3 0.04 0.24 0.72 -0.51 4.01 4.49 1az0A1 GLY 109 H -0.11 0.09 0.16 -0.55 8.43 8.02 1az0A1 GLY 109 HA2 -0.20 0.38 0.52 -0.51 4.01 4.20 1az0A1 GLY 109 HA3 -0.24 -0.03 0.39 -0.51 4.01 3.63 1az0A1 TYR 110 H -0.46 0.51 0.22 -0.55 8.29 8.01 1az0A1 TYR 110 HA -0.27 0.21 0.99 -0.75 4.56 4.74 1az0A1 TYR 110 HB2 0.14 0.19 0.12 -0.04 3.06 3.47 1az0A1 TYR 110 HB3 -0.14 -0.07 -0.07 -0.04 2.98 2.67 1az0A1 TYR 110 HD2 -0.01 -0.00 -0.39 -0.04 7.15 6.71 1az0A1 TYR 110 HE2 0.19 -0.01 -0.18 -0.04 6.85 6.81 1az0A1 THR 111 H -0.30 0.01 -0.09 -0.55 8.28 7.36 1az0A1 THR 111 HA -0.06 0.34 0.92 -0.75 4.39 4.84 1az0A1 THR 111 HB -0.08 0.04 0.14 -0.04 4.32 4.38 1az0A1 THR 111 HG23 -0.21 0.01 -0.13 -0.04 1.22 0.85 1az0A1 SER 112 H -0.40 0.01 -0.25 -0.55 8.46 7.27 1az0A1 SER 112 HA -0.15 0.23 0.73 -0.75 4.49 4.54 1az0A1 SER 112 HB2 -0.10 0.16 0.06 -0.04 3.95 4.03 1az0A1 SER 112 HB3 -0.16 0.02 -0.03 -0.04 3.93 3.72 1az0A1 PHE 113 H -0.28 0.22 0.12 -0.55 8.34 7.84 1az0A1 PHE 113 HA -0.11 0.25 0.24 -0.75 4.62 4.24 1az0A1 PHE 113 HB2 0.02 -0.03 -0.06 -0.04 3.15 3.04 1az0A1 PHE 113 HB3 -0.02 0.21 -0.01 -0.04 3.06 3.20 1az0A1 PHE 113 HD2 -0.27 0.10 -0.11 -0.04 7.28 6.96 1az0A1 PHE 113 HE2 -0.34 -0.01 -0.01 -0.04 7.38 6.98 1az0A1 PHE 113 HZ -0.73 0.00 0.01 -0.04 7.32 6.56 1az0A1 ILE 114 H -0.88 0.04 -0.43 -0.55 8.25 6.43 1az0A1 ILE 114 HA -1.08 0.09 0.25 -0.75 4.18 2.69 1az0A1 ILE 114 HB -0.35 0.01 0.02 -0.04 1.89 1.53 1az0A1 ILE 114 HG12 -0.37 -0.06 -0.17 -0.04 1.49 0.85 1az0A1 ILE 114 HG13 -0.27 0.09 -0.49 -0.04 1.21 0.50 1az0A1 ILE 114 HG23 -0.34 -0.01 -0.07 -0.04 0.93 0.46 1az0A1 ILE 114 HD13 -0.10 0.05 -0.21 -0.04 0.88 0.58 1az0A1 ARG 115 H -0.26 0.41 -0.36 -0.55 8.46 7.70 1az0A1 ARG 115 HA -0.10 0.21 0.93 -0.75 4.34 4.63 1az0A1 ARG 115 HB2 -0.10 0.07 -0.11 -0.04 1.90 1.72 1az0A1 ARG 115 HB3 -0.05 -0.04 0.02 -0.04 1.80 1.69 1az0A1 ARG 115 HG2 -0.04 0.02 0.02 -0.04 1.67 1.64 1az0A1 ARG 115 HG3 -0.07 -0.00 -0.17 -0.04 1.67 1.38 1az0A1 ARG 115 HD2 -0.00 -0.11 0.10 -0.04 3.22 3.17 1az0A1 ARG 115 HD3 0.01 -0.01 0.09 -0.04 3.22 3.26 1az0A1 ASN 116 H -0.12 0.43 -0.13 -0.55 8.53 8.17 1az0A1 ASN 116 HA -0.01 0.16 0.84 -0.75 4.76 4.99 1az0A1 ASN 116 HB2 -0.02 0.11 -0.07 -0.04 2.88 2.86 1az0A1 ASN 116 HB3 -0.03 -0.02 0.08 -0.04 2.79 2.78 1az0A1 ASN 116 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 1az0A1 ASN 116 HD22 0.00 0.09 -0.00 -0.04 7.74 7.79 1az0A1 ASN 117 H 0.04 0.22 -0.01 -0.55 8.53 8.24 1az0A1 ASN 117 HA 0.15 0.20 0.29 -0.75 4.76 4.64 1az0A1 ASN 117 HB2 0.11 0.10 0.11 -0.04 2.88 3.16 1az0A1 ASN 117 HB3 0.09 0.03 0.03 -0.04 2.79 2.90 1az0A1 ASN 117 HD21 0.14 -0.04 -0.01 -0.04 7.03 7.07 1az0A1 ASN 117 HD22 0.11 0.09 -0.06 -0.04 7.74 7.84 1az0A1 THR 118 H 0.07 0.11 -0.41 -0.55 8.28 7.50 1az0A1 THR 118 HA 0.12 0.20 0.83 -0.75 4.39 4.78 1az0A1 THR 118 HB 0.06 0.04 0.12 -0.04 4.32 4.49 1az0A1 THR 118 HG23 0.08 -0.01 -0.14 -0.04 1.22 1.11 1az0A1 LYS 119 H 0.06 0.71 0.12 -0.55 8.42 8.75 1az0A1 LYS 119 HA 0.01 0.13 0.83 -0.75 4.32 4.53 1az0A1 LYS 119 HB2 -0.00 -0.01 0.05 -0.04 1.87 1.87 1az0A1 LYS 119 HB3 -0.02 -0.08 -0.03 -0.04 1.79 1.62 1az0A1 LYS 119 HG2 -0.02 -0.06 -0.11 -0.04 1.46 1.22 1az0A1 LYS 119 HG3 0.00 0.01 0.09 -0.04 1.46 1.52 1az0A1 LYS 119 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 1az0A1 LYS 119 HD3 -0.02 0.01 0.02 -0.04 1.68 1.65 1az0A1 LYS 119 HE2 -0.08 -0.05 0.20 -0.04 2.99 3.02 1az0A1 LYS 119 HE3 -0.05 -0.08 -0.03 -0.04 2.99 2.79 1az0A1 ASN 120 H -0.06 0.22 0.18 -0.55 8.53 8.32 1az0A1 ASN 120 HA -0.39 0.11 0.33 -0.75 4.76 4.05 1az0A1 ASN 120 HB2 0.10 -0.07 -0.04 -0.04 2.88 2.82 1az0A1 ASN 120 HB3 0.07 0.09 0.27 -0.04 2.79 3.18 1az0A1 ASN 120 HD21 0.07 -0.09 0.05 -0.04 7.03 7.03 1az0A1 ASN 120 HD22 0.13 0.61 0.22 -0.04 7.74 8.67 1az0A1 ILE 121 H -0.25 0.35 -0.14 -0.55 8.25 7.66 1az0A1 ILE 121 HA -0.04 0.29 0.91 -0.75 4.18 4.59 1az0A1 ILE 121 HB 0.06 -0.06 -0.32 -0.04 1.89 1.53 1az0A1 ILE 121 HG12 0.24 0.20 -0.03 -0.04 1.49 1.86 1az0A1 ILE 121 HG13 0.03 0.05 -0.06 -0.04 1.21 1.19 1az0A1 ILE 121 HG23 0.16 -0.02 -0.39 -0.04 0.93 0.64 1az0A1 ILE 121 HD13 -0.04 -0.05 -0.11 -0.04 0.88 0.64 1az0A1 VAL 122 H 0.04 0.59 0.29 -0.55 8.24 8.61 1az0A1 VAL 122 HA 0.04 0.01 0.57 -0.75 4.13 3.98 1az0A1 VAL 122 HB 0.12 -0.01 0.10 -0.04 2.12 2.28 1az0A1 VAL 122 HG13 -0.24 -0.01 -0.14 -0.04 0.97 0.54 1az0A1 VAL 122 HG23 0.06 0.06 -0.13 -0.04 0.95 0.90 1az0A1 TYR 123 H 0.36 0.17 -0.03 -0.55 8.29 8.23 1az0A1 TYR 123 HA 0.03 0.20 0.79 -0.75 4.56 4.83 1az0A1 TYR 123 HB2 -0.14 -0.06 -0.05 -0.04 3.06 2.77 1az0A1 TYR 123 HB3 -0.17 0.06 0.01 -0.04 2.98 2.84 1az0A1 TYR 123 HD2 -0.06 -0.03 -0.05 -0.04 7.15 6.98 1az0A1 TYR 123 HE2 -0.07 -0.03 -0.06 -0.04 6.85 6.65 1az0A1 PRO 124 HA 0.21 0.33 0.61 -0.51 4.44 5.08 1az0A1 PRO 124 HB2 0.11 -0.07 0.04 -0.04 2.28 2.31 1az0A1 PRO 124 HB3 0.13 0.01 0.07 -0.04 2.02 2.18 1az0A1 PRO 124 HG2 0.09 0.03 0.06 -0.04 2.03 2.16 1az0A1 PRO 124 HG3 0.10 0.06 0.06 -0.04 2.03 2.21 1az0A1 PRO 124 HD2 0.18 0.09 0.18 -0.04 3.68 4.09 1az0A1 PRO 124 HD3 0.15 0.19 0.16 -0.04 3.65 4.12 1az0A1 PHE 125 H 0.38 0.59 0.36 -0.55 8.34 9.12 1az0A1 PHE 125 HA 0.37 0.07 0.21 -0.75 4.62 4.51 1az0A1 PHE 125 HB2 0.21 0.06 0.11 -0.04 3.15 3.49 1az0A1 PHE 125 HB3 0.16 -0.07 0.13 -0.04 3.06 3.24 1az0A1 PHE 125 HD2 0.12 -0.02 -0.13 -0.04 7.28 7.21 1az0A1 PHE 125 HE2 -0.03 -0.04 -0.09 -0.04 7.38 7.18 1az0A1 PHE 125 HZ 0.04 -0.06 -0.08 -0.04 7.32 7.18 1az0A1 ASP 126 H 0.25 0.04 -0.21 -0.55 8.40 7.93 1az0A1 ASP 126 HA 0.07 0.12 0.40 -0.75 4.63 4.46 1az0A1 ASP 126 HB2 0.07 0.04 0.05 -0.04 2.71 2.82 1az0A1 ASP 126 HB3 0.15 -0.02 0.07 -0.04 2.70 2.86 1az0A1 GLN 127 H 0.03 0.46 -0.36 -0.55 8.47 8.05 1az0A1 GLN 127 HA -0.13 0.12 0.51 -0.75 4.36 4.11 1az0A1 GLN 127 HB2 -0.39 0.08 -0.05 -0.04 2.15 1.76 1az0A1 GLN 127 HB3 -0.37 0.01 0.15 -0.04 2.02 1.77 1az0A1 GLN 127 HG2 -0.09 -0.04 -0.03 -0.04 2.40 2.20 1az0A1 GLN 127 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.32 1az0A1 GLN 127 HE21 -0.12 -0.01 -0.02 -0.04 6.97 6.77 1az0A1 GLN 127 HE22 -0.09 -0.04 -0.03 -0.04 7.69 7.50 1az0A1 TYR 128 H 0.01 0.43 -0.44 -0.55 8.29 7.75 1az0A1 TYR 128 HA -0.19 0.15 0.79 -0.75 4.56 4.56 1az0A1 TYR 128 HB2 -0.24 0.13 0.08 -0.04 3.06 2.98 1az0A1 TYR 128 HB3 -0.48 -0.07 -0.04 -0.04 2.98 2.35 1az0A1 TYR 128 HD2 -0.12 0.04 -0.26 -0.04 7.15 6.77 1az0A1 TYR 128 HE2 0.04 0.15 -0.20 -0.04 6.85 6.79 1az0A1 ILE 129 H -0.12 0.61 0.25 -0.55 8.25 8.45 1az0A1 ILE 129 HA -0.05 0.20 0.90 -0.75 4.18 4.47 1az0A1 ILE 129 HB -0.02 -0.08 0.11 -0.04 1.89 1.86 1az0A1 ILE 129 HG12 -0.05 -0.07 -0.04 -0.04 1.49 1.29 1az0A1 ILE 129 HG13 -0.10 0.22 -0.13 -0.04 1.21 1.16 1az0A1 ILE 129 HG23 -0.04 0.02 -0.07 -0.04 0.93 0.80 1az0A1 ILE 129 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 1az0A1 ALA 130 H -0.30 0.37 0.16 -0.55 8.40 8.08 1az0A1 ALA 130 HA -0.04 0.05 0.54 -0.75 4.34 4.13 1az0A1 ALA 130 HB3 -0.29 0.02 -0.03 -0.04 1.41 1.07 1az0A1 HIS 131 H 0.09 0.20 0.11 -0.55 8.41 8.25 1az0A1 HIS 131 HA -0.06 0.24 0.92 -0.75 4.63 4.97 1az0A1 HIS 131 HB2 0.20 -0.17 0.20 -0.04 3.26 3.45 1az0A1 HIS 131 HB3 0.22 0.06 0.04 -0.04 3.20 3.47 1az0A1 HIS 131 HD2 0.15 -0.06 -0.12 -0.04 6.97 6.89 1az0A1 HIS 131 HE1 -0.47 0.07 -0.07 -0.04 7.75 7.24 1az0A1 TRP 132 H 0.02 0.91 0.35 -0.55 7.97 8.70 1az0A1 TRP 132 HA 0.03 0.15 0.99 -0.75 4.62 5.04 1az0A1 TRP 132 HB2 -0.02 0.04 0.09 -0.04 3.23 3.29 1az0A1 TRP 132 HB3 -0.03 0.02 -0.06 -0.04 3.23 3.12 1az0A1 TRP 132 HD1 0.02 0.01 -0.30 -0.04 7.22 6.91 1az0A1 TRP 132 HE1 0.01 0.01 -0.08 -0.04 10.20 10.10 1az0A1 TRP 132 HE3 -0.09 0.02 -0.15 -0.04 7.59 7.33 1az0A1 TRP 132 HZ2 -0.04 0.02 -0.06 -0.04 7.44 7.32 1az0A1 TRP 132 HZ3 -0.18 0.03 -0.19 -0.04 7.13 6.75 1az0A1 TRP 132 HH2 -0.14 -0.09 -0.08 -0.04 7.19 6.84 1az0A1 ILE 133 H 0.17 0.76 0.33 -0.55 8.25 8.96 1az0A1 ILE 133 HA 0.08 0.27 0.93 -0.75 4.18 4.70 1az0A1 ILE 133 HB 0.08 0.01 0.01 -0.04 1.89 1.95 1az0A1 ILE 133 HG12 0.14 -0.11 -0.28 -0.04 1.49 1.19 1az0A1 ILE 133 HG13 0.07 -0.00 -0.15 -0.04 1.21 1.09 1az0A1 ILE 133 HG23 -0.17 -0.01 -0.29 -0.04 0.93 0.42 1az0A1 ILE 133 HD13 0.13 0.03 -0.11 -0.04 0.88 0.89 1az0A1 ILE 134 H 0.00 0.50 0.20 -0.55 8.25 8.39 1az0A1 ILE 134 HA -0.29 0.32 1.06 -0.75 4.18 4.52 1az0A1 ILE 134 HB 0.00 -0.07 0.14 -0.04 1.89 1.92 1az0A1 ILE 134 HG12 -0.09 0.03 -0.04 -0.04 1.49 1.36 1az0A1 ILE 134 HG13 0.03 -0.10 -0.15 -0.04 1.21 0.95 1az0A1 ILE 134 HG23 -0.34 0.02 -0.11 -0.04 0.93 0.46 1az0A1 ILE 134 HD13 -0.01 0.00 -0.11 -0.04 0.88 0.72 1az0A1 GLY 135 H -1.22 0.48 0.16 -0.55 8.43 7.31 1az0A1 GLY 135 HA2 -0.52 0.22 0.93 -0.51 4.01 4.13 1az0A1 GLY 135 HA3 -1.69 -0.05 0.20 -0.51 4.01 1.97 1az0A1 TYR 136 H 0.15 0.62 0.41 -0.55 8.29 8.91 1az0A1 TYR 136 HA -0.18 0.34 0.99 -0.75 4.56 4.95 1az0A1 TYR 136 HB2 -0.05 0.01 0.17 -0.04 3.06 3.15 1az0A1 TYR 136 HB3 -0.54 -0.02 0.02 -0.04 2.98 2.40 1az0A1 TYR 136 HD2 -0.35 0.03 -0.11 -0.04 7.15 6.68 1az0A1 TYR 136 HE2 -0.04 0.01 -0.12 -0.04 6.85 6.67 1az0A1 VAL 137 H 0.05 0.63 0.30 -0.55 8.24 8.67 1az0A1 VAL 137 HA 0.08 0.26 0.93 -0.75 4.13 4.66 1az0A1 VAL 137 HB -0.01 -0.09 0.03 -0.04 2.12 2.01 1az0A1 VAL 137 HG13 -0.05 -0.01 -0.22 -0.04 0.97 0.65 1az0A1 VAL 137 HG23 0.29 0.02 -0.26 -0.04 0.95 0.96 1az0A1 TYR 138 H -0.12 0.42 0.34 -0.55 8.29 8.38 1az0A1 TYR 138 HA 0.03 0.39 1.22 -0.75 4.56 5.45 1az0A1 TYR 138 HB2 0.12 0.08 0.04 -0.04 3.06 3.27 1az0A1 TYR 138 HB3 0.16 -0.02 -0.07 -0.04 2.98 3.00 1az0A1 TYR 138 HD2 0.26 0.08 -0.29 -0.04 7.15 7.16 1az0A1 TYR 138 HE2 0.10 -0.01 -0.16 -0.04 6.85 6.74 1az0A1 THR 139 H 0.18 0.47 0.30 -0.55 8.28 8.68 1az0A1 THR 139 HA 0.03 0.17 0.78 -0.75 4.39 4.62 1az0A1 THR 139 HB 0.11 -0.18 0.19 -0.04 4.32 4.40 1az0A1 THR 139 HG23 0.06 0.02 -0.29 -0.04 1.22 0.97 1az0A1 ARG 140 H 0.12 0.45 0.31 -0.55 8.46 8.79 1az0A1 ARG 140 HA 0.37 0.14 0.60 -0.75 4.34 4.70 1az0A1 VAL 141 H 0.12 0.56 0.12 -0.55 8.24 8.49 1az0A1 VAL 141 HA 0.05 0.17 0.57 -0.75 4.13 4.17 1az0A1 VAL 141 HB 0.02 0.03 -0.38 -0.04 2.12 1.75 1az0A1 VAL 141 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 1az0A1 VAL 141 HG23 0.05 0.00 -0.31 -0.04 0.95 0.66 1az0A1 LYS 149 HA -0.10 -0.13 0.21 -0.75 4.32 3.55 1az0A1 THR 150 H -0.20 -0.00 0.14 -0.55 8.28 7.68 1az0A1 THR 150 HA -0.17 0.32 1.06 -0.75 4.39 4.85 1az0A1 THR 150 HB -0.35 -0.02 0.13 -0.04 4.32 4.03 1az0A1 THR 150 HG23 -0.49 -0.02 -0.02 -0.04 1.22 0.65 1az0A1 TYR 151 H 0.01 0.52 0.38 -0.55 8.29 8.64 1az0A1 TYR 151 HA -0.07 0.15 0.83 -0.75 4.56 4.71 1az0A1 TYR 151 HB2 -0.07 -0.01 -0.10 -0.04 3.06 2.85 1az0A1 TYR 151 HB3 -0.05 -0.05 0.01 -0.04 2.98 2.86 1az0A1 TYR 151 HD2 -0.06 -0.02 -0.14 -0.04 7.15 6.89 1az0A1 TYR 151 HE2 -0.04 0.07 -0.10 -0.04 6.85 6.74 1az0A1 ASN 152 H 0.10 0.15 0.16 -0.55 8.53 8.39 1az0A1 ASN 152 HA 0.01 0.33 0.96 -0.75 4.76 5.30 1az0A1 ASN 152 HB2 0.02 -0.02 0.07 -0.04 2.88 2.90 1az0A1 ASN 152 HB3 0.01 -0.07 0.14 -0.04 2.79 2.82 1az0A1 ASN 152 HD21 -0.04 0.05 -0.09 -0.04 7.03 6.91 1az0A1 ASN 152 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.62 1az0A1 ILE 153 H 0.01 0.28 0.19 -0.55 8.25 8.19 1az0A1 ILE 153 HA 0.01 0.10 0.41 -0.75 4.18 3.96 1az0A1 ILE 153 HB 0.01 -0.03 0.17 -0.04 1.89 2.00 1az0A1 ILE 153 HG12 0.01 0.01 0.05 -0.04 1.49 1.53 1az0A1 ILE 153 HG13 0.01 0.07 0.08 -0.04 1.21 1.33 1az0A1 ILE 153 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 1az0A1 ILE 153 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 1az0A1 ASN 154 H 0.01 0.07 -0.23 -0.55 8.53 7.84 1az0A1 ASN 154 HA 0.01 0.10 0.34 -0.75 4.76 4.46 1az0A1 GLU 155 H 0.03 0.53 -0.63 -0.55 8.60 7.99 1az0A1 GLU 155 HA 0.03 0.18 0.81 -0.75 4.29 4.56 1az0A1 GLU 155 HB2 0.15 0.10 0.08 -0.04 2.09 2.38 1az0A1 GLU 155 HB3 0.16 0.01 0.12 -0.04 1.99 2.25 1az0A1 GLU 155 HG2 0.06 0.08 -0.12 -0.04 2.34 2.31 1az0A1 GLU 155 HG3 0.05 -0.14 -0.16 -0.04 2.34 2.05 1az0A1 LEU 156 H -0.00 0.41 -0.05 -0.55 8.37 8.18 1az0A1 LEU 156 HA -0.07 0.04 0.12 -0.75 4.35 3.68 1az0A1 LEU 156 HB2 -0.01 -0.02 0.12 -0.04 1.64 1.69 1az0A1 LEU 156 HB3 -0.02 0.03 0.01 -0.04 1.64 1.63 1az0A1 LEU 156 HG 0.00 0.18 0.17 -0.04 1.64 1.95 1az0A1 LEU 156 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1az0A1 LEU 156 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 1az0A1 ASN 157 H -0.02 0.06 -0.31 -0.55 8.53 7.71 1az0A1 ASN 157 HA -0.04 0.15 0.41 -0.75 4.76 4.52 1az0A1 ASN 157 HB2 -0.01 -0.01 -0.02 -0.04 2.88 2.79 1az0A1 ASN 157 HB3 -0.02 0.02 0.07 -0.04 2.79 2.83 1az0A1 ASN 157 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 1az0A1 ASN 157 HD22 -0.01 0.06 -0.01 -0.04 7.74 7.73 1az0A1 GLU 158 H -0.05 0.49 -0.22 -0.55 8.60 8.28 1az0A1 GLU 158 HA -0.03 0.12 0.73 -0.75 4.29 4.36 1az0A1 ILE 159 H -0.23 0.22 -0.24 -0.55 8.25 7.45 1az0A1 ILE 159 HA -0.59 0.05 0.31 -0.75 4.18 3.19 1az0A1 ILE 159 HB -0.30 0.03 0.02 -0.04 1.89 1.60 1az0A1 ILE 159 HG12 -1.89 -0.02 -0.14 -0.04 1.49 -0.60 1az0A1 ILE 159 HG13 -0.48 0.04 -0.09 -0.04 1.21 0.64 1az0A1 ILE 159 HG23 -0.42 0.04 -0.12 -0.04 0.93 0.38 1az0A1 ILE 159 HD13 -0.23 -0.03 -0.21 -0.04 0.88 0.37 1az0A1 PRO 160 HA -0.11 0.02 0.60 -0.51 4.44 4.43 1az0A1 PRO 160 HB2 -0.07 0.05 0.00 -0.04 2.28 2.22 1az0A1 PRO 160 HB3 -0.05 -0.01 0.11 -0.04 2.02 2.03 1az0A1 PRO 160 HG2 -0.04 0.01 0.00 -0.04 2.03 1.96 1az0A1 PRO 160 HG3 0.01 -0.02 0.03 -0.04 2.03 2.01 1az0A1 PRO 160 HD2 -0.13 0.03 0.18 -0.04 3.68 3.72 1az0A1 PRO 160 HD3 -0.03 0.20 0.21 -0.04 3.65 3.99 1az0A1 LYS 161 H -0.17 0.08 0.21 -0.55 8.42 7.99 1az0A1 LYS 161 HA -0.28 0.14 0.60 -0.75 4.32 4.03 1az0A1 PRO 162 HA -0.11 0.24 0.59 -0.51 4.44 4.65 1az0A1 PRO 162 HB2 -0.06 -0.14 -0.12 -0.04 2.28 1.92 1az0A1 PRO 162 HB3 -0.09 0.18 -0.14 -0.04 2.02 1.93 1az0A1 PRO 162 HG2 -0.03 -0.06 -0.09 -0.04 2.03 1.81 1az0A1 PRO 162 HG3 -0.09 -0.03 -0.14 -0.04 2.03 1.72 1az0A1 PRO 162 HD2 -0.38 0.11 0.16 -0.04 3.68 3.53 1az0A1 PRO 162 HD3 -0.19 0.20 0.20 -0.04 3.65 3.82 1az0A1 TYR 163 H -0.48 0.36 -0.37 -0.55 8.29 7.24 1az0A1 TYR 163 HA 0.14 0.15 0.85 -0.75 4.56 4.95 1az0A1 TYR 163 HB2 0.22 -0.04 -0.06 -0.04 3.06 3.15 1az0A1 TYR 163 HB3 0.04 -0.02 -0.23 -0.04 2.98 2.73 1az0A1 TYR 163 HD2 -0.07 -0.02 -0.37 -0.04 7.15 6.65 1az0A1 TYR 163 HE2 -0.08 0.05 -0.05 -0.04 6.85 6.73 1az0A1 LYS 164 H 0.22 0.52 0.22 -0.55 8.42 8.83 1az0A1 LYS 164 HA 0.07 0.21 0.75 -0.75 4.32 4.60 1az0A1 GLY 165 H 0.21 0.10 0.24 -0.55 8.43 8.43 1az0A1 GLY 165 HA2 0.10 0.25 0.73 -0.51 4.01 4.57 1az0A1 GLY 165 HA3 0.05 -0.02 0.26 -0.51 4.01 3.79 1az0A1 VAL 166 H -0.01 0.37 0.19 -0.55 8.24 8.24 1az0A1 VAL 166 HA -0.01 0.25 0.96 -0.75 4.13 4.58 1az0A1 VAL 166 HB -0.12 0.08 0.09 -0.04 2.12 2.12 1az0A1 VAL 166 HG13 -0.29 -0.01 -0.11 -0.04 0.97 0.52 1az0A1 VAL 166 HG23 -0.33 -0.02 -0.17 -0.04 0.95 0.39 1az0A1 LYS 167 H -0.07 0.52 0.37 -0.55 8.42 8.68 1az0A1 LYS 167 HA -0.15 0.19 0.78 -0.75 4.32 4.39 1az0A1 LYS 167 HB2 -0.29 -0.07 0.07 -0.04 1.87 1.54 1az0A1 LYS 167 HB3 -0.73 0.03 0.03 -0.04 1.79 1.08 1az0A1 LYS 167 HG2 -0.34 0.08 -0.00 -0.04 1.46 1.16 1az0A1 LYS 167 HG3 -0.20 -0.04 -0.38 -0.04 1.46 0.81 1az0A1 LYS 167 HD2 -0.31 -0.04 -0.09 -0.04 1.69 1.20 1az0A1 LYS 167 HD3 -1.29 -0.01 -0.06 -0.04 1.68 0.28 1az0A1 LYS 167 HE2 -0.23 0.08 -0.04 -0.04 2.99 2.76 1az0A1 LYS 167 HE3 -0.14 -0.03 -0.07 -0.04 2.99 2.71 1az0A1 VAL 168 H 0.05 0.28 0.19 -0.55 8.24 8.20 1az0A1 VAL 168 HA -0.35 0.42 1.01 -0.75 4.13 4.46 1az0A1 VAL 168 HB -0.43 -0.01 -0.19 -0.04 2.12 1.44 1az0A1 VAL 168 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 1az0A1 VAL 168 HG23 -0.82 0.02 -0.09 -0.04 0.95 0.02 1az0A1 PHE 169 H -0.62 0.52 0.33 -0.55 8.34 8.03 1az0A1 PHE 169 HA -0.05 0.14 0.57 -0.75 4.62 4.53 1az0A1 PHE 169 HB2 -0.14 0.10 -0.03 -0.04 3.15 3.03 1az0A1 PHE 169 HB3 -0.09 0.02 -0.11 -0.04 3.06 2.84 1az0A1 PHE 169 HD2 -0.01 0.03 -0.43 -0.04 7.28 6.83 1az0A1 PHE 169 HE2 -0.19 -0.00 -0.24 -0.04 7.38 6.91 1az0A1 PHE 169 HZ -1.20 -0.01 -0.20 -0.04 7.32 5.87 1az0A1 LEU 170 H 0.01 0.29 0.18 -0.55 8.37 8.30 1az0A1 LEU 170 HA -0.11 0.36 0.98 -0.75 4.35 4.83 1az0A1 LEU 170 HB2 -0.16 -0.01 -0.04 -0.04 1.64 1.39 1az0A1 LEU 170 HB3 -0.22 -0.01 0.10 -0.04 1.64 1.47 1az0A1 LEU 170 HG -0.12 0.02 -0.10 -0.04 1.64 1.40 1az0A1 LEU 170 HD13 -0.26 0.00 -0.11 -0.04 0.93 0.53 1az0A1 LEU 170 HD23 -0.89 -0.01 -0.25 -0.04 0.89 -0.30 1az0A1 GLN 171 H 0.03 0.53 0.29 -0.55 8.47 8.78 1az0A1 GLN 171 HA -0.16 0.10 0.57 -0.75 4.36 4.12 1az0A1 GLN 171 HB2 0.02 0.13 -0.40 -0.04 2.15 1.86 1az0A1 GLN 171 HB3 0.10 -0.08 -0.09 -0.04 2.02 1.92 1az0A1 GLN 171 HG2 -0.19 0.12 0.01 -0.04 2.40 2.30 1az0A1 GLN 171 HG3 -0.18 -0.02 0.04 -0.04 2.39 2.19 1az0A1 GLN 171 HE21 -0.19 0.05 -0.18 -0.04 6.97 6.61 1az0A1 GLN 171 HE22 -0.22 0.40 -0.16 -0.04 7.69 7.67 1az0A1 ASP 172 H -0.15 0.19 0.16 -0.55 8.40 8.05 1az0A1 ASP 172 HA 0.26 0.21 0.84 -0.75 4.63 5.19 1az0A1 ASP 172 HB2 -0.39 -0.02 0.15 -0.04 2.71 2.40 1az0A1 ASP 172 HB3 0.08 -0.07 0.11 -0.04 2.70 2.78 1az0A1 LYS 173 H 0.19 0.65 0.31 -0.55 8.42 9.02 1az0A1 LYS 173 HA 0.01 0.08 0.32 -0.75 4.32 3.97 1az0A1 LYS 173 HB2 0.18 0.05 -0.02 -0.04 1.87 2.04 1az0A1 LYS 173 HB3 0.15 -0.06 0.15 -0.04 1.79 1.99 1az0A1 LYS 173 HG2 -0.10 -0.01 -0.19 -0.04 1.46 1.12 1az0A1 LYS 173 HG3 -0.04 -0.05 -0.08 -0.04 1.46 1.25 1az0A1 LYS 173 HD2 0.11 0.16 -0.01 -0.04 1.69 1.90 1az0A1 LYS 173 HD3 0.13 -0.02 -0.05 -0.04 1.68 1.70 1az0A1 LYS 173 HE2 0.26 -0.05 -0.06 -0.04 2.99 3.10 1az0A1 LYS 173 HE3 0.19 -0.04 -0.05 -0.04 2.99 3.06 1az0A1 TRP 174 H 0.10 0.12 -0.03 -0.55 7.97 7.61 1az0A1 TRP 174 HA -1.41 0.08 0.28 -0.75 4.62 2.82 1az0A1 TRP 174 HB2 -0.25 -0.00 0.07 -0.04 3.23 3.01 1az0A1 TRP 174 HB3 -0.21 0.02 0.12 -0.04 3.23 3.11 1az0A1 TRP 174 HD1 0.08 0.00 0.04 -0.04 7.22 7.30 1az0A1 TRP 174 HE1 0.08 0.06 0.01 -0.04 10.20 10.30 1az0A1 TRP 174 HE3 0.12 -0.03 -0.39 -0.04 7.59 7.25 1az0A1 TRP 174 HZ2 0.06 0.04 -0.03 -0.04 7.44 7.47 1az0A1 TRP 174 HZ3 0.14 0.26 -0.62 -0.04 7.13 6.87 1az0A1 TRP 174 HH2 0.06 0.17 -0.14 -0.04 7.19 7.24 1az0A1 VAL 175 H -0.74 0.09 -0.57 -0.55 8.24 6.47 1az0A1 VAL 175 HA -0.95 0.07 0.32 -0.75 4.13 2.81 1az0A1 VAL 175 HB -0.54 0.16 0.12 -0.04 2.12 1.82 1az0A1 VAL 175 HG13 -0.43 0.04 -0.02 -0.04 0.97 0.52 1az0A1 VAL 175 HG23 -1.48 -0.02 0.02 -0.04 0.95 -0.57 1az0A1 ILE 176 H -0.20 0.39 -0.14 -0.55 8.25 7.75 1az0A1 ILE 176 HA -0.19 0.15 0.74 -0.75 4.18 4.14 1az0A1 ILE 176 HB 0.17 -0.11 0.03 -0.04 1.89 1.95 1az0A1 ILE 176 HG12 -0.03 0.23 -0.02 -0.04 1.49 1.63 1az0A1 ILE 176 HG13 0.05 0.02 -0.21 -0.04 1.21 1.03 1az0A1 ILE 176 HG23 -0.14 -0.01 -0.13 -0.04 0.93 0.61 1az0A1 ILE 176 HD13 0.18 -0.03 -0.17 -0.04 0.88 0.81 1az0A1 ALA 177 H -0.05 0.27 -0.27 -0.55 8.40 7.81 1az0A1 ALA 177 HA 0.10 0.01 0.53 -0.75 4.34 4.22 1az0A1 ALA 177 HB3 0.14 0.04 0.03 -0.04 1.41 1.58 1az0A1 GLY 178 H 0.22 0.61 0.28 -0.55 8.43 8.99 1az0A1 GLY 178 HA2 0.07 0.09 0.67 -0.51 4.01 4.34 1az0A1 GLY 178 HA3 0.15 0.09 0.02 -0.51 4.01 3.76 1az0A1 ASP 179 H 0.09 0.09 0.10 -0.55 8.40 8.13 1az0A1 ASP 179 HA -0.23 0.24 0.68 -0.75 4.63 4.57 1az0A1 ASP 179 HB2 -0.29 -0.04 0.04 -0.04 2.71 2.38 1az0A1 ASP 179 HB3 -0.55 0.04 -0.11 -0.04 2.70 2.04 1az0A1 LEU 180 H 0.27 0.13 0.02 -0.55 8.37 8.25 1az0A1 LEU 180 HA 0.30 0.24 0.89 -0.75 4.35 5.02 1az0A1 LEU 180 HB2 0.15 0.01 0.06 -0.04 1.64 1.82 1az0A1 LEU 180 HB3 0.18 0.04 0.12 -0.04 1.64 1.94 1az0A1 LEU 180 HG 0.11 -0.17 -0.11 -0.04 1.64 1.44 1az0A1 LEU 180 HD13 0.08 0.00 0.01 -0.04 0.93 0.98 1az0A1 LEU 180 HD23 0.15 0.06 -0.01 -0.04 0.89 1.04 1az0A1 ALA 181 H 0.37 0.15 0.08 -0.55 8.40 8.44 1az0A1 ALA 181 HA 0.16 0.06 0.69 -0.75 4.34 4.50 1az0A1 ALA 181 HB3 0.37 0.02 0.08 -0.04 1.41 1.85 1az0A1 GLY 182 H 0.03 0.49 -0.23 -0.55 8.43 8.17 1az0A1 GLY 182 HA2 0.06 0.13 0.64 -0.51 4.01 4.33 1az0A1 GLY 182 HA3 0.04 0.02 0.17 -0.51 4.01 3.72 1az0A1 SER 183 H 0.10 0.30 -0.03 -0.55 8.46 8.29 1az0A1 SER 183 HA 0.06 0.14 0.38 -0.75 4.49 4.31 1az0A1 SER 183 HB2 0.03 -0.09 -0.01 -0.04 3.95 3.85 1az0A1 SER 183 HB3 0.04 0.18 -0.20 -0.04 3.93 3.91 1az0A1 GLY 184 H 0.05 0.13 0.06 -0.55 8.43 8.13 1az0A1 GLY 184 HA2 0.10 0.23 0.65 -0.51 4.01 4.49 1az0A1 GLY 184 HA3 0.06 0.05 0.39 -0.51 4.01 4.00 1az0A1 ASN 185 H 0.03 0.11 0.13 -0.55 8.53 8.25 1az0A1 ASN 185 HA 0.01 0.15 0.19 -0.75 4.76 4.35 1az0A1 ASN 185 HB2 0.00 0.07 0.04 -0.04 2.88 2.96 1az0A1 ASN 185 HB3 0.01 0.02 0.11 -0.04 2.79 2.89 1az0A1 ASN 185 HD21 0.01 0.02 0.01 -0.04 7.03 7.02 1az0A1 ASN 185 HD22 0.01 0.04 0.02 -0.04 7.74 7.76 1az0A1 THR 186 H 0.00 -0.05 -0.41 -0.55 8.28 7.28 1az0A1 THR 186 HA -0.05 0.25 0.75 -0.75 4.39 4.59 1az0A1 THR 186 HB -0.02 0.04 0.05 -0.04 4.32 4.35 1az0A1 THR 186 HG23 -0.00 0.00 -0.10 -0.04 1.22 1.08 1az0A1 THR 187 H -0.04 0.46 -0.45 -0.55 8.28 7.69 1az0A1 THR 187 HA -0.05 0.21 0.33 -0.75 4.39 4.12 1az0A1 THR 187 HB -1.20 -0.04 0.06 -0.04 4.32 3.09 1az0A1 THR 187 HG23 -0.10 0.04 -0.01 -0.04 1.22 1.11 1az0A1 ASN 188 H 0.03 0.06 -0.02 -0.55 8.53 8.05 1az0A1 ASN 188 HA -0.10 0.29 0.94 -0.75 4.76 5.14 1az0A1 ASN 188 HB2 0.01 -0.10 -0.15 -0.04 2.88 2.59 1az0A1 ASN 188 HB3 -0.02 0.08 -0.17 -0.04 2.79 2.64 1az0A1 ASN 188 HD21 -0.02 -0.04 -0.16 -0.04 7.03 6.77 1az0A1 ASN 188 HD22 -0.06 0.31 -0.43 -0.04 7.74 7.52 1az0A1 ILE 189 H -0.18 0.80 0.11 -0.55 8.25 8.44 1az0A1 ILE 189 HA -1.18 0.10 0.45 -0.75 4.18 2.80 1az0A1 ILE 189 HB -0.30 -0.06 -0.07 -0.04 1.89 1.42 1az0A1 ILE 189 HG12 -1.45 0.02 -0.10 -0.04 1.49 -0.08 1az0A1 ILE 189 HG13 -0.32 0.01 -0.22 -0.04 1.21 0.64 1az0A1 ILE 189 HG23 -0.79 0.03 -0.13 -0.04 0.93 -0.01 1az0A1 ILE 189 HD13 -0.24 0.01 -0.15 -0.04 0.88 0.47 1az0A1 GLY 190 H -0.19 0.46 0.26 -0.55 8.43 8.42 1az0A1 GLY 190 HA2 0.03 0.11 0.96 -0.51 4.01 4.59 1az0A1 GLY 190 HA3 0.06 0.15 0.18 -0.51 4.01 3.89 1az0A1 SER 191 H 0.15 0.45 0.22 -0.55 8.46 8.73 1az0A1 SER 191 HA 0.14 0.04 0.75 -0.75 4.49 4.66 1az0A1 SER 191 HB2 0.42 0.15 0.13 -0.04 3.95 4.60 1az0A1 SER 191 HB3 0.34 -0.08 -0.02 -0.04 3.93 4.13 1az0A1 ILE 192 H 0.05 0.61 0.08 -0.55 8.25 8.44 1az0A1 ILE 192 HA 0.03 -0.03 0.54 -0.75 4.18 3.97 1az0A1 ILE 192 HB -0.15 0.01 -0.10 -0.04 1.89 1.61 1az0A1 ILE 192 HG12 -0.39 0.08 0.01 -0.04 1.49 1.14 1az0A1 ILE 192 HG13 -0.64 -0.08 -0.37 -0.04 1.21 0.07 1az0A1 ILE 192 HG23 -0.10 0.03 -0.13 -0.04 0.93 0.69 1az0A1 ILE 192 HD13 -0.64 0.01 -0.26 -0.04 0.88 -0.05 1az0A1 HIS 193 H 0.09 0.20 0.10 -0.55 8.41 8.24 1az0A1 HIS 193 HA 0.07 0.32 0.81 -0.75 4.63 5.08 1az0A1 HIS 193 HB2 0.02 0.01 -0.00 -0.04 3.26 3.25 1az0A1 HIS 193 HB3 -0.01 -0.05 0.19 -0.04 3.20 3.28 1az0A1 HIS 193 HD2 -0.01 -0.03 -0.03 -0.04 6.97 6.86 1az0A1 HIS 193 HE1 -0.07 0.06 -0.23 -0.04 7.75 7.47 1az0A1 ALA 194 H 0.15 0.60 0.22 -0.55 8.40 8.82 1az0A1 ALA 194 HA -0.21 0.14 0.76 -0.75 4.34 4.28 1az0A1 ALA 194 HB3 -0.32 0.00 -0.21 -0.04 1.41 0.85 1az0A1 HIS 195 H 0.02 0.12 0.17 -0.55 8.41 8.18 1az0A1 HIS 195 HA 0.11 0.31 0.83 -0.75 4.63 5.13 1az0A1 HIS 195 HB2 0.01 -0.06 0.15 -0.04 3.26 3.31 1az0A1 HIS 195 HB3 0.08 -0.07 0.11 -0.04 3.20 3.27 1az0A1 HIS 195 HD2 -0.03 -0.03 0.05 -0.04 6.97 6.91 1az0A1 HIS 195 HE1 -0.02 0.02 -0.02 -0.04 7.75 7.70 1az0A1 TYR 196 H 0.38 0.27 0.11 -0.55 8.29 8.50 1az0A1 TYR 196 HA 0.25 0.08 0.30 -0.75 4.56 4.45 1az0A1 TYR 196 HB2 0.12 0.06 0.04 -0.04 3.06 3.23 1az0A1 TYR 196 HB3 0.11 -0.02 0.08 -0.04 2.98 3.11 1az0A1 TYR 196 HD2 0.15 -0.02 -0.16 -0.04 7.15 7.08 1az0A1 TYR 196 HE2 0.20 0.04 -0.25 -0.04 6.85 6.80 1az0A1 LYS 197 H 0.16 0.10 -0.27 -0.55 8.42 7.86 1az0A1 LYS 197 HA -0.16 0.10 0.39 -0.75 4.32 3.90 1az0A1 ASP 198 H -0.02 0.26 -0.26 -0.55 8.40 7.83 1az0A1 ASP 198 HA -0.17 0.03 0.23 -0.75 4.63 3.97 1az0A1 ASP 198 HB2 -0.28 0.17 0.05 -0.04 2.71 2.61 1az0A1 ASP 198 HB3 -0.29 0.11 0.03 -0.04 2.70 2.51 1az0A1 PHE 199 H -0.08 0.26 -0.34 -0.55 8.34 7.63 1az0A1 PHE 199 HA -0.41 0.05 0.37 -0.75 4.62 3.88 1az0A1 PHE 199 HB2 -0.93 0.13 0.00 -0.04 3.15 2.30 1az0A1 PHE 199 HB3 -1.79 -0.01 -0.16 -0.04 3.06 1.06 1az0A1 PHE 199 HD2 -0.25 0.01 -0.20 -0.04 7.28 6.80 1az0A1 PHE 199 HE2 0.13 0.03 -0.24 -0.04 7.38 7.26 1az0A1 PHE 199 HZ 0.20 0.22 -0.18 -0.04 7.32 7.51 1az0A1 VAL 200 H -0.41 0.39 -0.14 -0.55 8.24 7.52 1az0A1 VAL 200 HA -0.24 0.03 0.43 -0.75 4.13 3.59 1az0A1 VAL 200 HB -0.29 0.06 0.20 -0.04 2.12 2.05 1az0A1 VAL 200 HG13 -0.13 -0.01 -0.08 -0.04 0.97 0.71 1az0A1 VAL 200 HG23 -0.56 0.01 0.02 -0.04 0.95 0.38 1az0A1 GLU 201 H -0.20 0.61 -0.02 -0.55 8.60 8.44 1az0A1 GLU 201 HA -0.13 0.06 0.43 -0.75 4.29 3.89 1az0A1 GLU 201 HB2 -0.15 -0.06 0.04 -0.04 2.09 1.89 1az0A1 GLU 201 HB3 -0.11 -0.02 -0.03 -0.04 1.99 1.79 1az0A1 GLU 201 HG2 -0.10 -0.00 -0.01 -0.04 2.34 2.19 1az0A1 GLU 201 HG3 -0.13 0.13 0.07 -0.04 2.34 2.37 1az0A1 GLY 202 H -0.24 0.44 -0.22 -0.55 8.43 7.86 1az0A1 GLY 202 HA2 -0.27 0.01 0.22 -0.51 4.01 3.46 1az0A1 GLY 202 HA3 -0.23 0.09 0.66 -0.51 4.01 4.02 1az0A1 LYS 203 H -0.23 0.35 0.10 -0.55 8.42 8.09 1az0A1 LYS 203 HA -0.13 0.14 0.58 -0.75 4.32 4.17 1az0A1 GLY 204 H -0.17 0.37 -0.14 -0.55 8.43 7.94 1az0A1 GLY 204 HA2 -0.17 0.02 0.53 -0.51 4.01 3.88 1az0A1 GLY 204 HA3 -0.13 0.33 0.42 -0.51 4.01 4.12 1az0A1 ILE 205 H -0.08 0.20 0.17 -0.55 8.25 7.99 1az0A1 ILE 205 HA -0.10 0.27 1.02 -0.75 4.18 4.62 1az0A1 ILE 205 HB -0.33 -0.09 0.00 -0.04 1.89 1.43 1az0A1 ILE 205 HG12 -0.20 0.06 0.09 -0.04 1.49 1.39 1az0A1 ILE 205 HG13 -0.64 0.06 0.01 -0.04 1.21 0.60 1az0A1 ILE 205 HG23 -0.13 -0.01 -0.08 -0.04 0.93 0.66 1az0A1 ILE 205 HD13 -0.57 -0.04 -0.16 -0.04 0.88 0.07 1az0A1 PHE 206 H 0.15 0.14 0.10 -0.55 8.34 8.18 1az0A1 PHE 206 HA 0.14 0.05 0.66 -0.75 4.62 4.72 1az0A1 PHE 206 HB2 0.48 0.15 0.07 -0.04 3.15 3.82 1az0A1 PHE 206 HB3 0.35 -0.06 0.05 -0.04 3.06 3.36 1az0A1 PHE 206 HD2 0.15 0.05 -0.06 -0.04 7.28 7.38 1az0A1 PHE 206 HE2 -0.03 0.12 -0.25 -0.04 7.38 7.18 1az0A1 PHE 206 HZ -0.88 0.04 -0.13 -0.04 7.32 6.31 1az0A1 ASP 207 H 0.32 0.04 0.17 -0.55 8.40 8.38 1az0A1 ASP 207 HA 0.26 0.23 0.63 -0.75 4.63 5.00 1az0A1 ASP 207 HB2 0.16 -0.09 0.15 -0.04 2.71 2.89 1az0A1 ASP 207 HB3 0.12 0.02 0.06 -0.04 2.70 2.87 1az0A1 SER 208 H 0.12 0.05 0.10 -0.55 8.46 8.18 1az0A1 SER 208 HA -0.70 0.31 0.76 -0.75 4.49 4.09 1az0A1 SER 208 HB2 -0.25 -0.00 0.16 -0.04 3.95 3.82 1az0A1 SER 208 HB3 -0.08 0.19 -0.22 -0.04 3.93 3.78 1az0A1 GLU 209 H -0.92 0.27 0.17 -0.55 8.60 7.58 1az0A1 GLU 209 HA -0.46 0.11 0.56 -0.75 4.29 3.74 1az0A1 GLU 209 HB2 -1.39 0.04 0.11 -0.04 2.09 0.82 1az0A1 GLU 209 HB3 -0.37 0.07 0.12 -0.04 1.99 1.76 1az0A1 GLU 209 HG2 0.12 0.04 -0.01 -0.04 2.34 2.45 1az0A1 GLU 209 HG3 0.16 -0.08 0.10 -0.04 2.34 2.48 1az0A1 ASP 210 H -0.20 0.08 -0.06 -0.55 8.40 7.67 1az0A1 ASP 210 HA -0.00 0.17 0.41 -0.75 4.63 4.45 1az0A1 ASP 210 HB2 -0.00 0.00 -0.07 -0.04 2.71 2.60 1az0A1 ASP 210 HB3 0.01 0.10 0.04 -0.04 2.70 2.81 1az0A1 GLU 211 H -0.02 0.01 -0.36 -0.55 8.60 7.69 1az0A1 GLU 211 HA 0.15 0.16 0.47 -0.75 4.29 4.32 1az0A1 GLU 211 HB2 0.16 -0.02 0.10 -0.04 2.09 2.29 1az0A1 GLU 211 HB3 0.27 -0.01 0.12 -0.04 1.99 2.33 1az0A1 GLU 211 HG2 0.35 0.03 -0.10 -0.04 2.34 2.58 1az0A1 GLU 211 HG3 0.41 0.07 0.03 -0.04 2.34 2.81 1az0A1 PHE 212 H 0.00 0.31 -0.13 -0.55 8.34 7.97 1az0A1 PHE 212 HA -1.61 0.05 0.39 -0.75 4.62 2.69 1az0A1 PHE 212 HB2 -0.49 0.07 0.12 -0.04 3.15 2.81 1az0A1 PHE 212 HB3 -0.12 -0.01 0.20 -0.04 3.06 3.09 1az0A1 PHE 212 HD2 -0.04 0.05 0.01 -0.04 7.28 7.25 1az0A1 PHE 212 HE2 -0.05 0.01 -0.09 -0.04 7.38 7.22 1az0A1 PHE 212 HZ -0.02 0.04 -0.12 -0.04 7.32 7.18 1az0A1 LEU 213 H -0.08 0.53 -0.17 -0.55 8.37 8.10 1az0A1 LEU 213 HA -0.51 0.03 0.47 -0.75 4.35 3.59 1az0A1 LEU 213 HB2 -0.01 0.01 0.15 -0.04 1.64 1.75 1az0A1 LEU 213 HB3 -0.03 0.05 -0.00 -0.04 1.64 1.61 1az0A1 LEU 213 HG 0.16 0.04 0.08 -0.04 1.64 1.89 1az0A1 LEU 213 HD13 0.20 -0.01 -0.05 -0.04 0.93 1.03 1az0A1 LEU 213 HD23 0.00 0.00 -0.02 -0.04 0.89 0.84 1az0A1 ASP 214 H -0.03 0.49 -0.15 -0.55 8.40 8.16 1az0A1 ASP 214 HA 0.05 0.06 0.36 -0.75 4.63 4.34 1az0A1 ASP 214 HB2 0.11 0.05 0.14 -0.04 2.71 2.97 1az0A1 ASP 214 HB3 0.21 -0.01 0.12 -0.04 2.70 2.99 1az0A1 TYR 215 H -0.18 0.60 -0.15 -0.55 8.29 8.00 1az0A1 TYR 215 HA -0.55 0.00 0.30 -0.75 4.56 3.57 1az0A1 TYR 215 HB2 -0.79 -0.04 0.04 -0.04 3.06 2.23 1az0A1 TYR 215 HB3 -0.57 0.12 0.11 -0.04 2.98 2.60 1az0A1 TYR 215 HD2 -1.57 0.02 -0.26 -0.04 7.15 5.30 1az0A1 TYR 215 HE2 -0.89 -0.02 -0.39 -0.04 6.85 5.51 1az0A1 TRP 216 H -0.12 0.50 -0.12 -0.55 7.97 7.68 1az0A1 TRP 216 HA -0.11 0.02 0.40 -0.75 4.62 4.17 1az0A1 TRP 216 HB2 -0.49 0.10 0.10 -0.04 3.23 2.89 1az0A1 TRP 216 HB3 -0.20 -0.03 0.02 -0.04 3.23 2.98 1az0A1 TRP 216 HD1 -0.46 0.11 0.02 -0.04 7.22 6.84 1az0A1 TRP 216 HE1 0.25 0.27 0.02 -0.04 10.20 10.70 1az0A1 TRP 216 HE3 -0.86 0.05 -0.06 -0.04 7.59 6.67 1az0A1 TRP 216 HZ2 -0.04 0.05 -0.46 -0.04 7.44 6.95 1az0A1 TRP 216 HZ3 -1.41 -0.02 -0.20 -0.04 7.13 5.46 1az0A1 TRP 216 HH2 -0.38 -0.15 -1.08 -0.04 7.19 5.55 1az0A1 ARG 217 H -0.03 0.53 -0.19 -0.55 8.46 8.22 1az0A1 ARG 217 HA 0.02 0.07 0.48 -0.75 4.34 4.16 1az0A1 ARG 217 HB2 0.01 0.08 0.13 -0.04 1.90 2.08 1az0A1 ARG 217 HB3 0.02 -0.07 0.02 -0.04 1.80 1.73 1az0A1 ARG 217 HG2 -0.06 0.01 0.00 -0.04 1.67 1.58 1az0A1 ARG 217 HG3 -0.08 -0.02 0.03 -0.04 1.67 1.56 1az0A1 ARG 217 HD2 -0.01 -0.11 -0.16 -0.04 3.22 2.90 1az0A1 ARG 217 HD3 0.00 -0.06 -0.00 -0.04 3.22 3.12 1az0A1 ASN 218 H -0.02 0.33 -0.39 -0.55 8.53 7.90 1az0A1 ASN 218 HA -0.01 0.16 0.84 -0.75 4.76 4.99 1az0A1 ASN 218 HB2 0.12 0.10 0.02 -0.04 2.88 3.08 1az0A1 ASN 218 HB3 -0.03 -0.10 0.10 -0.04 2.79 2.72 1az0A1 ASN 218 HD21 0.18 -0.09 -0.05 -0.04 7.03 7.02 1az0A1 ASN 218 HD22 0.17 0.50 0.08 -0.04 7.74 8.45 1az0A1 TYR 219 H -0.07 0.20 -0.27 -0.55 8.29 7.59 1az0A1 TYR 219 HA -0.76 -0.01 0.55 -0.75 4.56 3.59 1az0A1 TYR 219 HB2 -0.74 0.14 0.08 -0.04 3.06 2.49 1az0A1 TYR 219 HB3 -0.48 0.07 0.06 -0.04 2.98 2.60 1az0A1 TYR 219 HD2 -0.75 -0.02 -0.21 -0.04 7.15 6.12 1az0A1 TYR 219 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.74 1az0A1 GLU 220 H -0.81 0.13 0.15 -0.55 8.60 7.53 1az0A1 GLU 220 HA -0.16 0.17 0.74 -0.75 4.29 4.29 1az0A1 GLU 220 HB2 -0.45 -0.01 -0.02 -0.04 2.09 1.57 1az0A1 GLU 220 HB3 -0.22 -0.18 -0.04 -0.04 1.99 1.50 1az0A1 GLU 220 HG2 -0.40 0.15 -0.03 -0.04 2.34 2.01 1az0A1 GLU 220 HG3 -0.28 0.08 -0.10 -0.04 2.34 2.01 1az0A1 ARG 221 H 0.01 0.16 0.12 -0.55 8.46 8.20 1az0A1 ARG 221 HA 0.31 0.10 0.19 -0.75 4.34 4.19 1az0A1 ARG 221 HB2 0.03 -0.05 0.08 -0.04 1.90 1.93 1az0A1 ARG 221 HB3 0.08 -0.02 0.06 -0.04 1.80 1.88 1az0A1 ARG 221 HG2 0.12 0.01 0.02 -0.04 1.67 1.78 1az0A1 ARG 221 HG3 0.13 0.07 0.07 -0.04 1.67 1.90 1az0A1 ARG 221 HD2 0.01 -0.02 0.02 -0.04 3.22 3.20 1az0A1 ARG 221 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1az0A1 THR 222 H -0.09 0.10 -0.25 -0.55 8.28 7.48 1az0A1 THR 222 HA -0.00 0.30 1.05 -0.75 4.39 4.99 1az0A1 THR 222 HB -0.02 -0.10 0.11 -0.04 4.32 4.27 1az0A1 THR 222 HG23 0.00 0.03 -0.13 -0.04 1.22 1.08 1az0A1 SER 223 H -0.03 0.20 0.16 -0.55 8.46 8.24 1az0A1 SER 223 HA -0.12 0.15 0.47 -0.75 4.49 4.24 1az0A1 SER 223 HB2 -0.03 0.06 0.00 -0.04 3.95 3.93 1az0A1 SER 223 HB3 -0.02 0.08 0.09 -0.04 3.93 4.03 1az0A1 GLN 224 H -0.05 0.08 -0.09 -0.55 8.47 7.86 1az0A1 GLN 224 HA -0.05 0.14 0.52 -0.75 4.36 4.21 1az0A1 LEU 225 H -0.09 0.02 -0.28 -0.55 8.37 7.48 1az0A1 LEU 225 HA -0.10 0.13 0.51 -0.75 4.35 4.14 1az0A1 LEU 225 HB2 -0.14 0.01 0.05 -0.04 1.64 1.51 1az0A1 LEU 225 HB3 -0.14 0.07 0.02 -0.04 1.64 1.54 1az0A1 LEU 225 HG -0.06 -0.10 -0.00 -0.04 1.64 1.44 1az0A1 LEU 225 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.83 1az0A1 LEU 225 HD23 -0.06 0.03 -0.01 -0.04 0.89 0.81 1az0A1 ARG 226 H -0.19 0.26 -0.17 -0.55 8.46 7.80 1az0A1 ARG 226 HA -0.40 0.08 0.55 -0.75 4.34 3.82 1az0A1 ARG 226 HB2 -0.24 -0.07 0.06 -0.04 1.90 1.61 1az0A1 ARG 226 HB3 -0.35 0.01 -0.14 -0.04 1.80 1.28 1az0A1 ARG 226 HG2 -0.75 -0.15 0.13 -0.04 1.67 0.86 1az0A1 ARG 226 HG3 -0.45 0.18 -0.03 -0.04 1.67 1.34 1az0A1 ARG 226 HD2 -0.67 0.08 0.13 -0.04 3.22 2.72 1az0A1 ARG 226 HD3 -1.53 0.09 0.01 -0.04 3.22 1.75 1az0A1 ASN 227 H -0.12 0.41 -0.29 -0.55 8.53 7.99 1az0A1 ASN 227 HA -0.07 -0.02 0.33 -0.75 4.76 4.24 1az0A1 ASP 228 H -0.11 0.19 -0.52 -0.55 8.40 7.41 1az0A1 ASP 228 HA -0.03 0.10 0.44 -0.75 4.63 4.38 1az0A1 LYS 229 H -0.21 0.23 -0.43 -0.55 8.42 7.46 1az0A1 LYS 229 HA -0.17 0.13 0.73 -0.75 4.32 4.25 1az0A1 LYS 229 HB2 -0.32 0.01 0.02 -0.04 1.87 1.55 1az0A1 LYS 229 HB3 -0.66 -0.14 0.28 -0.04 1.79 1.23 1az0A1 LYS 229 HG2 -1.23 -0.03 -0.01 -0.04 1.46 0.15 1az0A1 LYS 229 HG3 -0.40 0.01 -0.00 -0.04 1.46 1.03 1az0A1 LYS 229 HD2 -0.32 -0.05 0.02 -0.04 1.69 1.30 1az0A1 LYS 229 HD3 -0.73 -0.00 0.09 -0.04 1.68 1.00 1az0A1 LYS 229 HE2 -0.63 -0.02 0.03 -0.04 2.99 2.32 1az0A1 LYS 229 HE3 -0.03 -0.04 0.00 -0.04 2.99 2.89 1az0A1 TYR 230 H -0.78 0.24 0.23 -0.55 8.29 7.43 1az0A1 TYR 230 HA -0.13 0.07 0.52 -0.75 4.56 4.25 1az0A1 TYR 230 HB2 -0.07 -0.20 -0.10 -0.04 3.06 2.66 1az0A1 TYR 230 HB3 -0.18 0.21 -0.37 -0.04 2.98 2.60 1az0A1 TYR 230 HD2 -0.86 -0.02 -0.30 -0.04 7.15 5.93 1az0A1 TYR 230 HE2 -1.64 0.05 -0.10 -0.04 6.85 5.12 1az0A1 ASN 231 H 0.07 0.05 0.14 -0.55 8.53 8.24 1az0A1 ASN 231 HA -0.07 0.26 0.94 -0.75 4.76 5.14 1az0A1 ASN 231 HB2 0.02 -0.02 0.01 -0.04 2.88 2.85 1az0A1 ASN 231 HB3 0.03 -0.01 0.08 -0.04 2.79 2.84 1az0A1 ASN 231 HD21 -0.10 0.01 -0.62 -0.04 7.03 6.28 1az0A1 ASN 231 HD22 -0.05 -0.01 -0.17 -0.04 7.74 7.47 1az0A1 ASN 232 H 0.22 0.11 0.14 -0.55 8.53 8.46 1az0A1 ASN 232 HA 0.24 0.29 0.47 -0.75 4.76 5.01 1az0A1 ASN 232 HB2 0.07 -0.08 0.16 -0.04 2.88 2.98 1az0A1 ASN 232 HB3 0.10 0.24 -0.04 -0.04 2.79 3.05 1az0A1 ASN 232 HD21 0.05 0.05 -0.05 -0.04 7.03 7.04 1az0A1 ASN 232 HD22 0.06 0.13 -0.14 -0.04 7.74 7.75 1az0A1 ILE 233 H 0.00 0.20 0.13 -0.55 8.25 8.04 1az0A1 ILE 233 HA 0.22 0.11 0.41 -0.75 4.18 4.16 1az0A1 ILE 233 HB -0.35 0.03 0.07 -0.04 1.89 1.60 1az0A1 ILE 233 HG12 -0.28 0.15 -0.06 -0.04 1.49 1.26 1az0A1 ILE 233 HG13 0.00 -0.01 -0.08 -0.04 1.21 1.09 1az0A1 ILE 233 HG23 -0.08 0.02 0.04 -0.04 0.93 0.87 1az0A1 ILE 233 HD13 -0.06 -0.01 -0.02 -0.04 0.88 0.75 1az0A1 SER 234 H 0.06 0.10 -0.10 -0.55 8.46 7.97 1az0A1 SER 234 HA 0.06 0.12 0.39 -0.75 4.49 4.30 1az0A1 SER 234 HB2 0.04 -0.01 0.07 -0.04 3.95 4.01 1az0A1 SER 234 HB3 0.03 0.08 0.05 -0.04 3.93 4.04 1az0A1 GLU 235 H 0.11 0.04 -0.19 -0.55 8.60 8.02 1az0A1 GLU 235 HA 0.09 0.10 0.48 -0.75 4.29 4.21 1az0A1 GLU 235 HB2 0.15 -0.16 0.17 -0.04 2.09 2.21 1az0A1 GLU 235 HB3 0.11 0.24 0.17 -0.04 1.99 2.47 1az0A1 GLU 235 HG2 0.06 0.09 0.04 -0.04 2.34 2.49 1az0A1 GLU 235 HG3 0.07 -0.12 0.05 -0.04 2.34 2.30 1az0A1 TYR 236 H 0.18 0.35 -0.24 -0.55 8.29 8.04 1az0A1 TYR 236 HA -0.36 0.09 0.44 -0.75 4.56 3.97 1az0A1 TYR 236 HB2 -0.99 0.02 0.00 -0.04 3.06 2.05 1az0A1 TYR 236 HB3 -0.00 0.05 0.16 -0.04 2.98 3.15 1az0A1 TYR 236 HD2 -0.67 0.04 -0.09 -0.04 7.15 6.40 1az0A1 TYR 236 HE2 0.15 0.01 -0.14 -0.04 6.85 6.83 1az0A1 ARG 237 H 0.15 0.58 -0.01 -0.55 8.46 8.62 1az0A1 ARG 237 HA -0.14 0.02 0.48 -0.75 4.34 3.94 1az0A1 ARG 237 HB2 0.07 0.07 0.17 -0.04 1.90 2.17 1az0A1 ARG 237 HB3 0.04 -0.02 0.03 -0.04 1.80 1.82 1az0A1 ARG 237 HG2 0.15 -0.03 0.03 -0.04 1.67 1.78 1az0A1 ARG 237 HG3 0.30 0.06 0.07 -0.04 1.67 2.06 1az0A1 ARG 237 HD2 0.08 -0.03 -0.06 -0.04 3.22 3.18 1az0A1 ARG 237 HD3 0.08 0.00 -0.00 -0.04 3.22 3.26 1az0A1 ASN 238 H 0.05 0.51 -0.10 -0.55 8.53 8.45 1az0A1 ASN 238 HA 0.04 0.02 0.56 -0.75 4.76 4.63 1az0A1 ASN 238 HB2 0.09 0.09 0.21 -0.04 2.88 3.24 1az0A1 ASN 238 HB3 0.06 -0.01 0.07 -0.04 2.79 2.87 1az0A1 ASN 238 HD21 0.01 -0.08 -0.06 -0.04 7.03 6.87 1az0A1 ASN 238 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.68 1az0A1 TRP 239 H 0.23 0.69 -0.06 -0.55 7.97 8.29 1az0A1 TRP 239 HA -0.01 -0.05 0.31 -0.75 4.62 4.12 1az0A1 TRP 239 HB2 0.04 0.17 0.13 -0.04 3.23 3.54 1az0A1 TRP 239 HB3 -0.17 0.15 0.20 -0.04 3.23 3.37 1az0A1 TRP 239 HD1 0.04 0.05 -0.02 -0.04 7.22 7.25 1az0A1 TRP 239 HE1 0.02 0.10 -0.23 -0.04 10.20 10.06 1az0A1 TRP 239 HE3 -0.41 0.06 -0.07 -0.04 7.59 7.12 1az0A1 TRP 239 HZ2 0.04 0.07 -0.03 -0.04 7.44 7.48 1az0A1 TRP 239 HZ3 0.12 -0.02 -0.09 -0.04 7.13 7.10 1az0A1 TRP 239 HH2 0.09 0.02 -0.03 -0.04 7.19 7.23 1az0A1 ILE 240 H -0.08 0.57 -0.23 -0.55 8.25 7.96 1az0A1 ILE 240 HA -0.45 -0.01 0.56 -0.75 4.18 3.52 1az0A1 ILE 240 HB -0.23 0.09 0.19 -0.04 1.89 1.91 1az0A1 ILE 240 HG12 -0.50 0.15 0.02 -0.04 1.49 1.12 1az0A1 ILE 240 HG13 -0.76 -0.09 -0.04 -0.04 1.21 0.28 1az0A1 ILE 240 HG23 -0.12 -0.02 -0.09 -0.04 0.93 0.66 1az0A1 ILE 240 HD13 -0.22 -0.01 -0.02 -0.04 0.88 0.58 1az0A1 TYR 241 H 0.07 0.60 -0.04 -0.55 8.29 8.36 1az0A1 TYR 241 HA -0.09 -0.03 0.39 -0.75 4.56 4.08 1az0A1 TYR 241 HB2 -0.05 0.03 0.22 -0.04 3.06 3.22 1az0A1 TYR 241 HB3 -0.05 0.16 0.26 -0.04 2.98 3.32 1az0A1 TYR 241 HD2 -0.03 0.00 -0.06 -0.04 7.15 7.02 1az0A1 TYR 241 HE2 -0.02 -0.02 -0.01 -0.04 6.85 6.75 1az0A1 ARG 242 H 0.01 0.40 -0.23 -0.55 8.46 8.09 1az0A1 ARG 242 HA -0.10 0.08 0.48 -0.75 4.34 4.04 1az0A1 GLY 243 H -0.26 0.42 -0.37 -0.55 8.43 7.67 1az0A1 GLY 243 HA2 -0.24 0.02 0.26 -0.51 4.01 3.53 1az0A1 GLY 243 HA3 -0.19 0.14 0.70 -0.51 4.01 4.15 1az0A1 ARG 244 H -0.64 0.57 0.18 -0.55 8.46 8.02 1az0A1 ARG 244 HA -2.33 0.01 0.18 -0.75 4.34 1.44 1az0A1 ARG 244 HB2 -0.47 0.18 0.11 -0.04 1.90 1.68 1az0A1 ARG 244 HB3 -0.90 -0.03 0.16 -0.04 1.80 0.99 1az0A1 ARG 244 HG2 -1.51 -0.02 -0.05 -0.04 1.67 0.04 1az0A1 ARG 244 HG3 -0.66 -0.05 -0.17 -0.04 1.67 0.76 1az0A1 ARG 244 HD2 -0.27 -0.04 -0.05 -0.04 3.22 2.82 1az0A1 ARG 244 HD3 -0.27 0.04 -0.06 -0.04 3.22 2.88 1az0A1 LYS 245 H -0.39 0.07 -0.29 -0.55 8.42 7.27 1az0A1 LYS 245 HA 0.06 0.14 0.45 -0.75 4.32 4.22