============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 5 0.840 42.239 47.434 -5.546 -99.200 -91.000 HIS 8 0.900 41.395 49.256 6.573 -99.200 -91.000 HIS 41 0.900 57.084 42.874 -9.065 -99.200 -91.000 PHE 48 1.000 49.615 36.472 13.474 -99.200 -91.000 PHE 49 1.000 51.314 44.041 17.839 -99.200 -91.000 PHE 59 1.000 45.876 36.010 6.862 -99.200 -91.000 HIS 64 0.900 56.513 33.116 1.813 -99.200 -91.000 PHE 73 1.000 55.392 43.008 15.052 -99.200 -91.000 TYR 98 0.840 58.680 50.720 7.475 -99.200 -91.000 HIS 106 0.900 46.770 44.211 20.646 -99.200 -91.000 PHE 118 1.000 46.126 56.113 15.030 -99.200 -91.000 HIS 134 0.900 40.686 33.929 13.975 -99.200 -91.000 PHE 143 1.000 37.068 26.356 0.204 -99.200 -91.000 HIS 156 0.900 18.527 21.190 12.051 -99.200 -91.000 TYR 165 0.840 36.188 35.268 28.258 -99.200 -91.000 HIS 170 0.900 32.470 36.287 20.557 -99.200 -91.000 PHE 179 1.000 25.562 32.429 3.535 -99.200 -91.000 PHE 184 1.000 23.325 29.797 14.388 -99.200 -91.000 TYR 185 0.840 20.158 22.517 17.190 -99.200 -91.000 PHE 186 1.000 24.354 29.633 19.767 -99.200 -91.000 TYR 197 0.840 28.377 40.949 21.056 -99.200 -91.000 TRP 209 1.040 18.423 32.445 19.855 -99.200 -91.000 TRP6 209 1.020 18.698 32.439 22.147 -99.200 -91.000 HIS 212 0.900 19.559 21.927 22.380 -99.200 -91.000 TYR 226 0.840 33.385 26.310 14.718 -99.200 -91.000 TYR 240 0.840 41.636 31.417 36.321 -99.200 -91.000 PHE 247 1.000 29.122 21.529 27.646 -99.200 -91.000 HIS 255 0.900 24.747 6.615 20.456 -99.200 -91.000 HIS 265 0.900 38.541 22.629 18.424 -99.200 -91.000 HIS 282 0.900 30.031 11.250 11.823 -99.200 -91.000 TRP 284 1.040 36.066 17.956 6.791 -99.200 -91.000 TRP6 284 1.020 36.242 15.968 5.606 -99.200 -91.000 TYR 285 0.840 39.030 17.108 14.691 -99.200 -91.000 PHE 286 1.000 44.096 17.387 13.041 -99.200 -91.000 PHE 294 1.000 43.224 25.218 -1.099 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2at1A1 ALA 1 HA -0.15 -0.10 0.15 -0.75 4.34 3.48 2at1A1 ALA 1 HB3 -0.25 -0.01 0.07 -0.04 1.41 1.18 2at1A1 ASN 2 H -0.05 0.35 0.28 -0.55 8.53 8.57 2at1A1 ASN 2 HA 0.01 0.05 0.40 -0.75 4.76 4.47 2at1A1 ASN 2 HB2 0.03 -0.07 0.16 -0.04 2.88 2.96 2at1A1 ASN 2 HB3 0.01 0.15 0.23 -0.04 2.79 3.13 2at1A1 ASN 2 HD21 0.15 0.51 0.16 -0.04 7.03 7.82 2at1A1 ASN 2 HD22 0.03 0.28 0.15 -0.04 7.74 8.16 2at1A1 PRO 3 HA 0.04 0.14 0.22 -0.51 4.44 4.32 2at1A1 PRO 3 HB2 0.04 -0.03 -0.01 -0.04 2.28 2.23 2at1A1 PRO 3 HB3 0.03 -0.02 0.11 -0.04 2.02 2.10 2at1A1 PRO 3 HG2 0.03 -0.01 0.06 -0.04 2.03 2.07 2at1A1 PRO 3 HG3 0.02 0.07 0.10 -0.04 2.03 2.18 2at1A1 PRO 3 HD2 0.04 0.08 0.16 -0.04 3.68 3.91 2at1A1 PRO 3 HD3 0.03 0.13 0.26 -0.04 3.65 4.02 2at1A1 LEU 4 H 0.07 0.09 -0.42 -0.55 8.37 7.57 2at1A1 LEU 4 HA 0.04 0.17 0.82 -0.75 4.35 4.63 2at1A1 LEU 4 HB2 0.06 0.01 -0.12 -0.04 1.64 1.55 2at1A1 LEU 4 HB3 0.04 0.00 0.05 -0.04 1.64 1.70 2at1A1 LEU 4 HG 0.05 -0.11 -0.40 -0.04 1.64 1.13 2at1A1 LEU 4 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 2at1A1 LEU 4 HD23 0.04 0.01 -0.05 -0.04 0.89 0.84 2at1A1 TYR 5 H 0.18 0.39 -0.08 -0.55 8.29 8.23 2at1A1 TYR 5 HA 0.00 0.30 0.54 -0.75 4.56 4.65 2at1A1 TYR 5 HB2 0.01 0.01 0.14 -0.04 3.06 3.17 2at1A1 TYR 5 HB3 0.00 0.01 0.07 -0.04 2.98 3.02 2at1A1 TYR 5 HD2 0.00 0.10 -0.36 -0.04 7.15 6.85 2at1A1 TYR 5 HE2 0.00 0.02 -0.28 -0.04 6.85 6.55 2at1A1 GLN 6 H -0.57 0.68 0.30 -0.55 8.47 8.33 2at1A1 GLN 6 HA -0.34 0.10 0.37 -0.75 4.36 3.73 2at1A1 GLN 6 HB2 -0.22 0.08 0.07 -0.04 2.15 2.04 2at1A1 GLN 6 HB3 -0.24 -0.02 0.22 -0.04 2.02 1.94 2at1A1 GLN 6 HG2 -0.84 -0.06 -0.15 -0.04 2.40 1.31 2at1A1 GLN 6 HG3 -0.24 -0.06 0.02 -0.04 2.39 2.08 2at1A1 GLN 6 HE21 -0.43 0.02 0.13 -0.04 6.97 6.64 2at1A1 GLN 6 HE22 -2.11 -0.10 0.01 -0.04 7.69 5.45 2at1A1 LYS 7 H -0.09 0.38 -0.76 -0.55 8.42 7.39 2at1A1 LYS 7 HA -0.12 -0.01 0.28 -0.75 4.32 3.73 2at1A1 LYS 7 HB2 -0.01 0.09 -0.20 -0.04 1.87 1.71 2at1A1 LYS 7 HB3 0.00 -0.06 -0.00 -0.04 1.79 1.68 2at1A1 LYS 7 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 2at1A1 LYS 7 HG3 0.00 -0.01 0.00 -0.04 1.46 1.41 2at1A1 LYS 7 HD2 0.03 0.25 0.19 -0.04 1.69 2.11 2at1A1 LYS 7 HD3 0.03 -0.12 0.05 -0.04 1.68 1.60 2at1A1 LYS 7 HE2 0.02 -0.06 0.05 -0.04 2.99 2.97 2at1A1 LYS 7 HE3 0.02 -0.02 0.06 -0.04 2.99 3.01 2at1A1 HIS 8 H -0.16 0.11 0.18 -0.55 8.41 8.00 2at1A1 HIS 8 HA -0.01 0.08 0.59 -0.75 4.63 4.53 2at1A1 HIS 8 HB2 -0.01 -0.08 0.06 -0.04 3.26 3.19 2at1A1 HIS 8 HB3 -0.01 0.01 0.04 -0.04 3.20 3.21 2at1A1 HIS 8 HD2 -0.02 -0.05 0.06 -0.04 6.97 6.92 2at1A1 HIS 8 HE1 -0.02 0.35 0.05 -0.04 7.75 8.09 2at1A1 ILE 9 H 0.10 0.38 0.19 -0.55 8.25 8.36 2at1A1 ILE 9 HA 0.07 0.16 0.77 -0.75 4.18 4.42 2at1A1 ILE 9 HB 0.08 -0.11 0.22 -0.04 1.89 2.04 2at1A1 ILE 9 HG12 0.06 0.12 -0.15 -0.04 1.49 1.48 2at1A1 ILE 9 HG13 0.07 -0.03 -0.09 -0.04 1.21 1.13 2at1A1 ILE 9 HG23 0.07 -0.02 -0.12 -0.04 0.93 0.82 2at1A1 ILE 9 HD13 0.05 0.08 -0.33 -0.04 0.88 0.65 2at1A1 ILE 10 H 0.05 0.24 -0.05 -0.55 8.25 7.94 2at1A1 ILE 10 HA 0.03 0.06 0.87 -0.75 4.18 4.38 2at1A1 ILE 10 HB 0.00 0.04 0.07 -0.04 1.89 1.96 2at1A1 ILE 10 HG12 0.01 0.11 -0.16 -0.04 1.49 1.40 2at1A1 ILE 10 HG13 -0.08 0.02 -0.16 -0.04 1.21 0.95 2at1A1 ILE 10 HG23 -0.02 -0.04 -0.07 -0.04 0.93 0.76 2at1A1 ILE 10 HD13 -0.03 -0.01 -0.35 -0.04 0.88 0.46 2at1A1 SER 11 H 0.03 0.28 0.11 -0.55 8.46 8.34 2at1A1 SER 11 HA 0.05 0.08 0.75 -0.75 4.49 4.61 2at1A1 SER 11 HB2 0.02 0.06 -0.12 -0.04 3.95 3.86 2at1A1 SER 11 HB3 0.01 0.05 -0.03 -0.04 3.93 3.92 2at1A1 ILE 12 H 0.05 0.12 0.11 -0.55 8.25 7.98 2at1A1 ILE 12 HA 0.04 0.13 0.30 -0.75 4.18 3.90 2at1A1 ILE 12 HB 0.05 -0.04 0.12 -0.04 1.89 1.98 2at1A1 ILE 12 HG12 0.06 -0.18 0.01 -0.04 1.49 1.34 2at1A1 ILE 12 HG13 0.05 0.10 -0.03 -0.04 1.21 1.30 2at1A1 ILE 12 HG23 0.05 0.07 -0.19 -0.04 0.93 0.82 2at1A1 ILE 12 HD13 0.06 0.04 -0.09 -0.04 0.88 0.84 2at1A1 ASN 13 H 0.03 -0.06 -0.23 -0.55 8.53 7.73 2at1A1 ASN 13 HA 0.02 0.17 0.31 -0.75 4.76 4.50 2at1A1 ASN 13 HB2 0.01 -0.09 0.04 -0.04 2.88 2.81 2at1A1 ASN 13 HB3 -0.00 -0.02 -0.09 -0.04 2.79 2.64 2at1A1 ASN 13 HD21 0.01 0.03 0.02 -0.04 7.03 7.04 2at1A1 ASN 13 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 2at1A1 ASP 14 H 0.02 0.19 -0.40 -0.55 8.40 7.67 2at1A1 ASP 14 HA 0.01 0.19 0.83 -0.75 4.63 4.90 2at1A1 ASP 14 HB2 0.02 0.03 0.04 -0.04 2.71 2.76 2at1A1 ASP 14 HB3 0.01 0.04 0.17 -0.04 2.70 2.88 2at1A1 LEU 15 H 0.02 0.65 -0.09 -0.55 8.37 8.40 2at1A1 LEU 15 HA 0.02 0.21 0.96 -0.75 4.35 4.78 2at1A1 LEU 15 HB2 0.03 0.02 -0.02 -0.04 1.64 1.63 2at1A1 LEU 15 HB3 0.03 -0.08 0.06 -0.04 1.64 1.61 2at1A1 LEU 15 HG 0.04 -0.03 -0.12 -0.04 1.64 1.48 2at1A1 LEU 15 HD13 0.05 -0.02 -0.13 -0.04 0.93 0.78 2at1A1 LEU 15 HD23 0.04 0.04 -0.16 -0.04 0.89 0.77 2at1A1 SER 16 H 0.00 0.05 0.18 -0.55 8.46 8.15 2at1A1 SER 16 HA -0.03 0.34 0.82 -0.75 4.49 4.86 2at1A1 SER 16 HB2 -0.04 0.02 0.12 -0.04 3.95 4.01 2at1A1 SER 16 HB3 -0.01 0.16 0.04 -0.04 3.93 4.07 2at1A1 ARG 17 H -0.11 0.27 0.18 -0.55 8.46 8.24 2at1A1 ARG 17 HA -0.27 0.10 0.19 -0.75 4.34 3.60 2at1A1 ARG 17 HB2 -0.32 0.16 0.18 -0.04 1.90 1.87 2at1A1 ARG 17 HB3 -0.18 -0.03 0.13 -0.04 1.80 1.69 2at1A1 ARG 17 HG2 -0.40 -0.10 0.03 -0.04 1.67 1.17 2at1A1 ARG 17 HG3 -1.38 0.09 -0.04 -0.04 1.67 0.30 2at1A1 ARG 17 HD2 -0.12 -0.05 0.00 -0.04 3.22 3.01 2at1A1 ARG 17 HD3 -0.05 -0.04 0.01 -0.04 3.22 3.09 2at1A1 ASP 18 H -0.05 0.04 -0.36 -0.55 8.40 7.48 2at1A1 ASP 18 HA 0.00 0.11 0.24 -0.75 4.63 4.23 2at1A1 ASP 18 HB2 -0.01 -0.03 0.09 -0.04 2.71 2.72 2at1A1 ASP 18 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 2at1A1 ASP 19 H 0.01 0.10 -0.10 -0.55 8.40 7.86 2at1A1 ASP 19 HA 0.04 0.07 0.29 -0.75 4.63 4.28 2at1A1 ASP 19 HB2 0.03 0.00 0.14 -0.04 2.71 2.84 2at1A1 ASP 19 HB3 0.04 0.05 0.03 -0.04 2.70 2.77 2at1A1 LEU 20 H 0.03 0.45 -0.25 -0.55 8.37 8.06 2at1A1 LEU 20 HA 0.09 -0.01 0.29 -0.75 4.35 3.97 2at1A1 LEU 20 HB2 0.11 0.14 0.05 -0.04 1.64 1.90 2at1A1 LEU 20 HB3 0.18 -0.04 -0.05 -0.04 1.64 1.70 2at1A1 LEU 20 HG 0.03 0.15 -0.18 -0.04 1.64 1.60 2at1A1 LEU 20 HD13 0.03 -0.00 -0.17 -0.04 0.93 0.74 2at1A1 LEU 20 HD23 0.09 -0.03 -0.13 -0.04 0.89 0.78 2at1A1 ASN 21 H 0.08 0.60 -0.12 -0.55 8.53 8.54 2at1A1 ASN 21 HA 0.14 -0.01 0.32 -0.75 4.76 4.45 2at1A1 ASN 21 HB2 0.06 0.15 0.16 -0.04 2.88 3.22 2at1A1 ASN 21 HB3 0.08 -0.03 -0.04 -0.04 2.79 2.76 2at1A1 ASN 21 HD21 0.21 -0.01 -0.03 -0.04 7.03 7.15 2at1A1 ASN 21 HD22 0.12 -0.01 0.03 -0.04 7.74 7.83 2at1A1 LEU 22 H 0.06 0.52 -0.14 -0.55 8.37 8.27 2at1A1 LEU 22 HA 0.06 0.04 0.49 -0.75 4.35 4.19 2at1A1 LEU 22 HB2 0.04 0.01 0.11 -0.04 1.64 1.76 2at1A1 LEU 22 HB3 0.05 0.09 0.19 -0.04 1.64 1.92 2at1A1 LEU 22 HG 0.05 0.00 -0.15 -0.04 1.64 1.51 2at1A1 LEU 22 HD13 0.04 -0.00 0.02 -0.04 0.93 0.95 2at1A1 LEU 22 HD23 0.04 -0.00 0.01 -0.04 0.89 0.90 2at1A1 VAL 23 H 0.08 0.59 -0.06 -0.55 8.24 8.30 2at1A1 VAL 23 HA 0.07 0.01 0.14 -0.75 4.13 3.60 2at1A1 VAL 23 HB 0.09 0.10 0.14 -0.04 2.12 2.41 2at1A1 VAL 23 HG13 0.07 -0.03 -0.17 -0.04 0.97 0.81 2at1A1 VAL 23 HG23 0.07 0.01 -0.02 -0.04 0.95 0.97 2at1A1 LEU 24 H 0.12 0.55 -0.16 -0.55 8.37 8.33 2at1A1 LEU 24 HA 0.28 0.01 0.56 -0.75 4.35 4.44 2at1A1 LEU 24 HB2 0.12 0.09 0.06 -0.04 1.64 1.86 2at1A1 LEU 24 HB3 0.16 -0.02 -0.01 -0.04 1.64 1.73 2at1A1 LEU 24 HG 0.15 0.29 -0.03 -0.04 1.64 2.00 2at1A1 LEU 24 HD13 0.08 -0.01 -0.23 -0.04 0.93 0.73 2at1A1 LEU 24 HD23 0.23 -0.05 -0.08 -0.04 0.89 0.95 2at1A1 ALA 25 H 0.09 0.60 -0.05 -0.55 8.40 8.49 2at1A1 ALA 25 HA 0.07 -0.03 0.34 -0.75 4.34 3.97 2at1A1 ALA 25 HB3 0.05 0.03 0.17 -0.04 1.41 1.63 2at1A1 THR 26 H 0.08 0.62 -0.09 -0.55 8.28 8.34 2at1A1 THR 26 HA 0.06 0.08 0.50 -0.75 4.39 4.27 2at1A1 THR 26 HB 0.07 0.07 0.02 -0.04 4.32 4.44 2at1A1 THR 26 HG23 0.05 0.01 0.04 -0.04 1.22 1.27 2at1A1 ALA 27 H 0.13 0.44 -0.27 -0.55 8.40 8.15 2at1A1 ALA 27 HA 0.07 0.00 0.36 -0.75 4.34 4.01 2at1A1 ALA 27 HB3 0.05 0.01 0.04 -0.04 1.41 1.48 2at1A1 ALA 28 H 0.22 0.56 -0.19 -0.55 8.40 8.44 2at1A1 ALA 28 HA 0.20 -0.01 0.39 -0.75 4.34 4.16 2at1A1 ALA 28 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 2at1A1 LYS 29 H 0.07 0.46 -0.14 -0.55 8.42 8.26 2at1A1 LYS 29 HA 0.02 -0.00 0.43 -0.75 4.32 4.01 2at1A1 LYS 29 HB2 0.04 0.11 0.29 -0.04 1.87 2.27 2at1A1 LYS 29 HB3 0.03 -0.02 -0.01 -0.04 1.79 1.75 2at1A1 LYS 29 HG2 0.02 -0.09 0.03 -0.04 1.46 1.39 2at1A1 LYS 29 HG3 0.03 0.07 0.06 -0.04 1.46 1.58 2at1A1 LYS 29 HD2 0.03 0.31 0.10 -0.04 1.69 2.09 2at1A1 LYS 29 HD3 0.02 -0.24 0.04 -0.04 1.68 1.47 2at1A1 LYS 29 HE2 0.03 -0.10 -0.05 -0.04 2.99 2.83 2at1A1 LYS 29 HE3 0.04 -0.01 -0.15 -0.04 2.99 2.83 2at1A1 LEU 30 H 0.05 0.56 0.07 -0.55 8.37 8.50 2at1A1 LEU 30 HA 0.04 0.22 0.21 -0.75 4.35 4.07 2at1A1 LEU 30 HB2 0.07 0.08 0.08 -0.04 1.64 1.83 2at1A1 LEU 30 HB3 0.10 -0.07 -0.09 -0.04 1.64 1.54 2at1A1 LEU 30 HG 0.05 0.03 0.06 -0.04 1.64 1.74 2at1A1 LEU 30 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.73 2at1A1 LEU 30 HD23 0.05 0.02 0.02 -0.04 0.89 0.94 2at1A1 LYS 31 H -0.05 0.51 -0.35 -0.55 8.42 7.97 2at1A1 LYS 31 HA -0.29 -0.05 0.34 -0.75 4.32 3.56 2at1A1 LYS 31 HB2 -0.88 -0.04 0.09 -0.04 1.87 1.00 2at1A1 LYS 31 HB3 -0.24 0.13 0.08 -0.04 1.79 1.72 2at1A1 LYS 31 HG2 -0.38 0.02 -0.18 -0.04 1.46 0.89 2at1A1 LYS 31 HG3 -1.43 -0.08 0.04 -0.04 1.46 -0.04 2at1A1 LYS 31 HD2 -0.91 -0.07 -0.02 -0.04 1.69 0.64 2at1A1 LYS 31 HD3 -0.13 0.04 -0.04 -0.04 1.68 1.52 2at1A1 LYS 31 HE2 -0.10 0.02 -0.04 -0.04 2.99 2.83 2at1A1 LYS 31 HE3 -0.21 -0.04 -0.03 -0.04 2.99 2.67 2at1A1 ALA 32 H -0.05 0.44 -0.25 -0.55 8.40 7.99 2at1A1 ALA 32 HA -0.04 0.00 0.70 -0.75 4.34 4.25 2at1A1 ALA 32 HB3 -0.02 -0.00 0.12 -0.04 1.41 1.48 2at1A1 ASN 33 H 0.00 0.48 -0.13 -0.55 8.53 8.34 2at1A1 ASN 33 HA 0.01 0.13 0.86 -0.75 4.76 5.00 2at1A1 ASN 33 HB2 0.01 -0.04 -0.25 -0.04 2.88 2.56 2at1A1 ASN 33 HB3 0.01 -0.07 0.04 -0.04 2.79 2.73 2at1A1 ASN 33 HD21 0.01 -0.11 0.02 -0.04 7.03 6.92 2at1A1 ASN 33 HD22 0.01 0.08 0.13 -0.04 7.74 7.92 2at1A1 PRO 34 HA 0.05 0.07 0.41 -0.51 4.44 4.46 2at1A1 PRO 34 HB2 0.03 -0.06 -0.02 -0.04 2.28 2.19 2at1A1 PRO 34 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 2at1A1 PRO 34 HG2 0.04 -0.04 0.04 -0.04 2.03 2.03 2at1A1 PRO 34 HG3 0.06 0.14 0.00 -0.04 2.03 2.19 2at1A1 PRO 34 HD2 0.02 0.01 0.17 -0.04 3.68 3.84 2at1A1 PRO 34 HD3 0.02 0.30 -0.08 -0.04 3.65 3.85 2at1A1 GLN 35 H 0.04 0.19 0.09 -0.55 8.47 8.24 2at1A1 GLN 35 HA 0.02 0.20 0.84 -0.75 4.36 4.67 2at1A1 GLN 35 HB2 0.03 -0.03 0.29 -0.04 2.15 2.40 2at1A1 GLN 35 HB3 0.02 -0.05 0.15 -0.04 2.02 2.10 2at1A1 GLN 35 HG2 0.03 0.13 -0.17 -0.04 2.40 2.36 2at1A1 GLN 35 HG3 0.03 -0.04 0.02 -0.04 2.39 2.36 2at1A1 GLN 35 HE21 0.02 -0.13 -0.09 -0.04 6.97 6.72 2at1A1 GLN 35 HE22 0.02 0.55 -0.24 -0.04 7.69 7.98 2at1A1 PRO 36 HA 0.02 0.22 0.30 -0.51 4.44 4.46 2at1A1 PRO 36 HB2 0.01 -0.02 -0.04 -0.04 2.28 2.19 2at1A1 PRO 36 HB3 0.01 0.03 0.02 -0.04 2.02 2.04 2at1A1 PRO 36 HG2 0.02 0.03 0.01 -0.04 2.03 2.04 2at1A1 PRO 36 HG3 0.02 0.07 0.03 -0.04 2.03 2.11 2at1A1 PRO 36 HD2 0.02 0.09 0.07 -0.04 3.68 3.81 2at1A1 PRO 36 HD3 0.02 0.23 -0.37 -0.04 3.65 3.49 2at1A1 GLU 37 H 0.01 0.09 -0.36 -0.55 8.60 7.79 2at1A1 GLU 37 HA -0.02 0.22 0.85 -0.75 4.29 4.59 2at1A1 GLU 37 HB2 -0.01 0.02 -0.02 -0.04 2.09 2.05 2at1A1 GLU 37 HB3 -0.03 0.01 0.16 -0.04 1.99 2.09 2at1A1 GLU 37 HG2 -0.00 -0.07 -0.12 -0.04 2.34 2.11 2at1A1 GLU 37 HG3 -0.01 -0.00 -0.02 -0.04 2.34 2.27 2at1A1 LEU 38 H 0.01 0.66 -0.02 -0.55 8.37 8.47 2at1A1 LEU 38 HA 0.01 -0.03 0.14 -0.75 4.35 3.72 2at1A1 LEU 38 HB2 0.02 0.05 0.26 -0.04 1.64 1.93 2at1A1 LEU 38 HB3 0.02 0.02 0.14 -0.04 1.64 1.78 2at1A1 LEU 38 HG 0.03 0.02 -0.02 -0.04 1.64 1.63 2at1A1 LEU 38 HD13 0.02 -0.01 0.07 -0.04 0.93 0.97 2at1A1 LEU 38 HD23 0.03 -0.01 0.05 -0.04 0.89 0.92 2at1A1 LEU 39 H -0.00 0.69 -0.21 -0.55 8.37 8.30 2at1A1 LEU 39 HA 0.02 0.17 0.73 -0.75 4.35 4.51 2at1A1 LEU 39 HB2 0.01 0.08 -0.08 -0.04 1.64 1.60 2at1A1 LEU 39 HB3 0.01 -0.11 0.06 -0.04 1.64 1.56 2at1A1 LEU 39 HG 0.03 -0.05 -0.43 -0.04 1.64 1.15 2at1A1 LEU 39 HD13 0.03 -0.04 -0.23 -0.04 0.93 0.65 2at1A1 LEU 39 HD23 0.04 0.04 -0.15 -0.04 0.89 0.78 2at1A1 LYS 40 H -0.05 0.64 -0.11 -0.55 8.42 8.35 2at1A1 LYS 40 HA -0.12 0.15 0.52 -0.75 4.32 4.11 2at1A1 LYS 40 HB2 -0.10 -0.05 0.25 -0.04 1.87 1.93 2at1A1 LYS 40 HB3 -0.14 0.09 0.25 -0.04 1.79 1.95 2at1A1 LYS 40 HG2 -0.17 -0.07 0.05 -0.04 1.46 1.23 2at1A1 LYS 40 HG3 -0.65 -0.03 -0.09 -0.04 1.46 0.66 2at1A1 LYS 40 HD2 -0.27 -0.07 -0.02 -0.04 1.69 1.29 2at1A1 LYS 40 HD3 -0.20 0.12 0.13 -0.04 1.68 1.69 2at1A1 LYS 40 HE2 -0.06 -0.07 0.02 -0.04 2.99 2.84 2at1A1 LYS 40 HE3 -0.04 -0.02 0.05 -0.04 2.99 2.93 2at1A1 HIS 41 H -0.08 0.28 0.31 -0.55 8.41 8.37 2at1A1 HIS 41 HA 0.02 -0.06 0.31 -0.75 4.63 4.14 2at1A1 HIS 41 HB2 0.02 0.19 0.32 -0.04 3.26 3.75 2at1A1 HIS 41 HB3 0.02 -0.09 0.19 -0.04 3.20 3.27 2at1A1 HIS 41 HD2 0.02 -0.03 0.00 -0.04 6.97 6.91 2at1A1 HIS 41 HE1 0.01 -0.06 -0.02 -0.04 7.75 7.64 2at1A1 LYS 42 H 0.03 0.69 0.06 -0.55 8.42 8.65 2at1A1 LYS 42 HA 0.05 0.10 0.78 -0.75 4.32 4.50 2at1A1 LYS 42 HB2 0.03 0.29 0.19 -0.04 1.87 2.33 2at1A1 LYS 42 HB3 0.02 -0.09 0.00 -0.04 1.79 1.68 2at1A1 LYS 42 HG2 0.04 0.03 -0.01 -0.04 1.46 1.47 2at1A1 LYS 42 HG3 0.04 -0.01 0.02 -0.04 1.46 1.46 2at1A1 LYS 42 HD2 0.07 -0.00 -0.14 -0.04 1.69 1.57 2at1A1 LYS 42 HD3 0.07 0.00 -0.27 -0.04 1.68 1.44 2at1A1 LYS 42 HE2 0.07 0.01 0.04 -0.04 2.99 3.06 2at1A1 LYS 42 HE3 0.08 -0.07 -0.01 -0.04 2.99 2.95 2at1A1 VAL 43 H 0.04 0.19 0.21 -0.55 8.24 8.13 2at1A1 VAL 43 HA 0.01 0.20 1.12 -0.75 4.13 4.71 2at1A1 VAL 43 HB 0.04 -0.02 0.17 -0.04 2.12 2.28 2at1A1 VAL 43 HG13 0.02 -0.02 -0.31 -0.04 0.97 0.63 2at1A1 VAL 43 HG23 0.03 0.00 -0.03 -0.04 0.95 0.91 2at1A1 ILE 44 H -0.01 0.70 0.25 -0.55 8.25 8.64 2at1A1 ILE 44 HA -0.01 0.12 0.90 -0.75 4.18 4.43 2at1A1 ILE 44 HB -0.03 -0.02 -0.00 -0.04 1.89 1.79 2at1A1 ILE 44 HG12 -0.01 -0.03 -0.15 -0.04 1.49 1.26 2at1A1 ILE 44 HG13 -0.01 0.03 -0.20 -0.04 1.21 0.98 2at1A1 ILE 44 HG23 -0.06 0.02 -0.22 -0.04 0.93 0.62 2at1A1 ILE 44 HD13 -0.01 0.00 -0.19 -0.04 0.88 0.64 2at1A1 ALA 45 H -0.02 0.61 0.40 -0.55 8.40 8.84 2at1A1 ALA 45 HA -0.02 0.17 0.72 -0.75 4.34 4.45 2at1A1 ALA 45 HB3 -0.03 -0.04 0.12 -0.04 1.41 1.42 2at1A1 SER 46 H -0.10 0.63 0.37 -0.55 8.46 8.81 2at1A1 SER 46 HA -0.03 0.12 0.91 -0.75 4.49 4.73 2at1A1 SER 46 HB2 -0.02 0.07 -0.10 -0.04 3.95 3.86 2at1A1 SER 46 HB3 -0.03 0.00 0.12 -0.04 3.93 3.98 2at1A1 CYS 47 H -0.16 0.75 0.18 -0.55 8.50 8.73 2at1A1 CYS 47 HA -1.00 0.07 0.86 -0.75 4.58 3.76 2at1A1 CYS 47 HB2 -0.15 0.15 0.20 -0.04 2.97 3.13 2at1A1 CYS 47 HB3 -0.27 -0.08 0.04 -0.04 2.97 2.63 2at1A1 PHE 48 H -0.02 0.81 0.28 -0.55 8.34 8.86 2at1A1 PHE 48 HA 0.05 0.02 1.22 -0.75 4.62 5.16 2at1A1 PHE 48 HB2 -0.04 0.06 0.27 -0.04 3.15 3.39 2at1A1 PHE 48 HB3 0.01 0.19 0.09 -0.04 3.06 3.31 2at1A1 PHE 48 HD2 -0.04 0.08 -0.31 -0.04 7.28 6.96 2at1A1 PHE 48 HE2 0.00 0.01 -0.17 -0.04 7.38 7.18 2at1A1 PHE 48 HZ 0.12 0.03 -0.28 -0.04 7.32 7.15 2at1A1 PHE 49 H 0.38 0.56 0.23 -0.55 8.34 8.96 2at1A1 PHE 49 HA 0.11 -0.01 0.61 -0.75 4.62 4.58 2at1A1 PHE 49 HB2 -0.16 0.19 0.30 -0.04 3.15 3.44 2at1A1 PHE 49 HB3 -0.16 -0.07 0.23 -0.04 3.06 3.02 2at1A1 PHE 49 HD2 0.05 0.09 0.02 -0.04 7.28 7.40 2at1A1 PHE 49 HE2 0.10 -0.00 -0.06 -0.04 7.38 7.37 2at1A1 PHE 49 HZ 0.26 0.00 -0.06 -0.04 7.32 7.48 2at1A1 GLU 50 H 0.19 0.23 -0.37 -0.55 8.60 8.11 2at1A1 GLU 50 HA 0.06 0.12 0.67 -0.75 4.29 4.39 2at1A1 GLU 50 HB2 0.06 -0.11 -0.44 -0.04 2.09 1.56 2at1A1 GLU 50 HB3 0.08 0.12 -0.14 -0.04 1.99 2.02 2at1A1 GLU 50 HG2 0.02 0.00 0.07 -0.04 2.34 2.39 2at1A1 GLU 50 HG3 -0.01 -0.01 -0.14 -0.04 2.34 2.14 2at1A1 ALA 51 H 0.06 0.07 0.12 -0.55 8.40 8.11 2at1A1 ALA 51 HA 0.06 0.15 0.24 -0.75 4.34 4.04 2at1A1 ALA 51 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 2at1A1 SER 52 H 0.01 0.34 0.24 -0.55 8.46 8.51 2at1A1 SER 52 HA 0.05 0.02 0.32 -0.75 4.49 4.12 2at1A1 SER 52 HB2 0.24 0.27 -0.15 -0.04 3.95 4.28 2at1A1 SER 52 HB3 -0.23 0.06 -0.07 -0.04 3.93 3.65 2at1A1 THR 53 H 0.01 0.02 0.04 -0.55 8.28 7.80 2at1A1 THR 53 HA -0.05 0.24 0.73 -0.75 4.39 4.56 2at1A1 THR 53 HB -0.00 -0.15 0.19 -0.04 4.32 4.31 2at1A1 THR 53 HG23 -0.02 0.04 -0.03 -0.04 1.22 1.16 2at1A1 ARG 54 H 0.02 0.15 0.13 -0.55 8.46 8.20 2at1A1 ARG 54 HA 0.00 0.12 0.34 -0.75 4.34 4.05 2at1A1 ARG 54 HB2 0.06 -0.06 0.17 -0.04 1.90 2.03 2at1A1 ARG 54 HB3 0.07 0.10 0.03 -0.04 1.80 1.96 2at1A1 ARG 54 HG2 0.04 0.07 0.05 -0.04 1.67 1.79 2at1A1 ARG 54 HG3 0.03 -0.06 0.06 -0.04 1.67 1.66 2at1A1 ARG 54 HD2 0.07 0.27 0.10 -0.04 3.22 3.63 2at1A1 ARG 54 HD3 0.08 -0.02 0.03 -0.04 3.22 3.27 2at1A1 THR 55 H 0.11 0.06 -0.00 -0.55 8.28 7.90 2at1A1 THR 55 HA 0.14 0.14 0.41 -0.75 4.39 4.32 2at1A1 THR 55 HB 0.38 -0.03 0.12 -0.04 4.32 4.74 2at1A1 THR 55 HG23 0.54 0.05 -0.04 -0.04 1.22 1.73 2at1A1 ARG 56 H -0.16 0.02 -0.20 -0.55 8.46 7.56 2at1A1 ARG 56 HA -0.34 0.04 0.13 -0.75 4.34 3.42 2at1A1 ARG 56 HB2 -1.45 -0.05 -0.01 -0.04 1.90 0.35 2at1A1 ARG 56 HB3 -0.43 0.07 -0.08 -0.04 1.80 1.32 2at1A1 ARG 56 HG2 -0.37 0.03 -0.20 -0.04 1.67 1.08 2at1A1 ARG 56 HG3 -1.25 -0.02 -0.09 -0.04 1.67 0.27 2at1A1 ARG 56 HD2 -0.40 0.01 -0.05 -0.04 3.22 2.74 2at1A1 ARG 56 HD3 -0.42 0.02 -0.06 -0.04 3.22 2.71 2at1A1 LEU 57 H -0.10 0.46 -0.23 -0.55 8.37 7.96 2at1A1 LEU 57 HA -0.04 0.07 0.43 -0.75 4.35 4.05 2at1A1 LEU 57 HB2 -0.04 0.08 0.01 -0.04 1.64 1.65 2at1A1 LEU 57 HB3 -0.04 0.00 -0.05 -0.04 1.64 1.52 2at1A1 LEU 57 HG -0.08 0.04 0.03 -0.04 1.64 1.59 2at1A1 LEU 57 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.79 2at1A1 LEU 57 HD23 -0.06 -0.00 -0.06 -0.04 0.89 0.72 2at1A1 SER 58 H -0.02 0.55 -0.04 -0.55 8.46 8.40 2at1A1 SER 58 HA -0.06 0.04 0.43 -0.75 4.49 4.15 2at1A1 SER 58 HB2 -0.13 -0.04 -0.06 -0.04 3.95 3.67 2at1A1 SER 58 HB3 -0.06 -0.00 0.11 -0.04 3.93 3.93 2at1A1 PHE 59 H 0.12 0.54 -0.15 -0.55 8.34 8.29 2at1A1 PHE 59 HA -0.00 0.02 0.27 -0.75 4.62 4.15 2at1A1 PHE 59 HB2 0.07 0.15 0.08 -0.04 3.15 3.41 2at1A1 PHE 59 HB3 0.05 0.02 -0.05 -0.04 3.06 3.04 2at1A1 PHE 59 HD2 0.10 -0.01 -0.08 -0.04 7.28 7.25 2at1A1 PHE 59 HE2 0.06 -0.00 -0.09 -0.04 7.38 7.31 2at1A1 PHE 59 HZ 0.04 -0.02 -0.09 -0.04 7.32 7.21 2at1A1 GLN 60 H 0.11 0.56 -0.05 -0.55 8.47 8.54 2at1A1 GLN 60 HA 0.00 0.00 0.28 -0.75 4.36 3.89 2at1A1 GLN 60 HB2 0.02 0.06 0.08 -0.04 2.15 2.27 2at1A1 GLN 60 HB3 0.06 -0.02 0.00 -0.04 2.02 2.02 2at1A1 GLN 60 HG2 0.00 -0.02 -0.04 -0.04 2.40 2.30 2at1A1 GLN 60 HG3 0.02 0.09 0.07 -0.04 2.39 2.52 2at1A1 GLN 60 HE21 -0.02 -0.05 -0.11 -0.04 6.97 6.75 2at1A1 GLN 60 HE22 0.04 0.04 -0.07 -0.04 7.69 7.65 2at1A1 THR 61 H 0.03 0.44 -0.44 -0.55 8.28 7.77 2at1A1 THR 61 HA 0.12 0.04 0.72 -0.75 4.39 4.52 2at1A1 THR 61 HB -0.03 0.02 0.17 -0.04 4.32 4.44 2at1A1 THR 61 HG23 -0.03 -0.02 -0.10 -0.04 1.22 1.03 2at1A1 SER 62 H -0.03 0.80 0.11 -0.55 8.46 8.79 2at1A1 SER 62 HA -0.03 0.01 0.42 -0.75 4.49 4.13 2at1A1 SER 62 HB2 -0.00 0.05 0.13 -0.04 3.95 4.08 2at1A1 SER 62 HB3 -0.04 -0.06 -0.08 -0.04 3.93 3.71 2at1A1 MET 63 H 0.05 0.52 -0.05 -0.55 8.47 8.43 2at1A1 MET 63 HA -0.01 -0.00 0.23 -0.75 4.52 3.99 2at1A1 MET 63 HB2 -0.14 0.05 -0.08 -0.04 2.15 1.94 2at1A1 MET 63 HB3 -0.13 -0.00 -0.27 -0.04 2.03 1.59 2at1A1 MET 63 HG2 0.00 -0.01 -0.13 -0.04 2.63 2.45 2at1A1 MET 63 HG3 0.09 0.02 -0.10 -0.04 2.56 2.53 2at1A1 MET 63 HE3 0.01 -0.03 -0.26 -0.04 2.10 1.78 2at1A1 HIS 64 H -0.15 0.36 -0.46 -0.55 8.41 7.62 2at1A1 HIS 64 HA 0.01 0.16 0.40 -0.75 4.63 4.44 2at1A1 HIS 64 HB2 -0.00 0.12 0.21 -0.04 3.26 3.55 2at1A1 HIS 64 HB3 -0.00 -0.09 -0.05 -0.04 3.20 3.02 2at1A1 HIS 64 HD2 -0.00 0.00 0.08 -0.04 6.97 7.00 2at1A1 HIS 64 HE1 -0.00 -0.11 0.02 -0.04 7.75 7.61 2at1A1 ARG 65 H 0.04 0.65 -0.04 -0.55 8.46 8.56 2at1A1 ARG 65 HA 0.05 0.01 0.43 -0.75 4.34 4.08 2at1A1 ARG 65 HB2 0.01 0.06 0.09 -0.04 1.90 2.01 2at1A1 ARG 65 HB3 0.03 -0.08 0.13 -0.04 1.80 1.83 2at1A1 ARG 65 HG2 0.05 -0.07 -0.03 -0.04 1.67 1.57 2at1A1 ARG 65 HG3 0.02 0.24 -0.06 -0.04 1.67 1.83 2at1A1 ARG 65 HD2 -0.02 -0.08 -0.05 -0.04 3.22 3.03 2at1A1 ARG 65 HD3 -0.00 -0.00 -0.02 -0.04 3.22 3.15 2at1A1 LEU 66 H 0.01 0.31 -0.71 -0.55 8.37 7.44 2at1A1 LEU 66 HA 0.02 0.13 0.65 -0.75 4.35 4.40 2at1A1 LEU 66 HB2 0.01 0.08 -0.03 -0.04 1.64 1.65 2at1A1 LEU 66 HB3 0.02 -0.15 0.08 -0.04 1.64 1.55 2at1A1 LEU 66 HG 0.02 0.06 -0.24 -0.04 1.64 1.43 2at1A1 LEU 66 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 2at1A1 LEU 66 HD23 0.03 0.02 0.04 -0.04 0.89 0.95 2at1A1 GLY 67 H 0.02 0.49 0.00 -0.55 8.43 8.40 2at1A1 GLY 67 HA2 0.01 -0.01 0.37 -0.51 4.01 3.88 2at1A1 GLY 67 HA3 -0.02 -0.00 0.49 -0.51 4.01 3.96 2at1A1 ALA 68 H -0.03 0.52 -0.10 -0.55 8.40 8.24 2at1A1 ALA 68 HA -0.02 0.21 0.63 -0.75 4.34 4.41 2at1A1 ALA 68 HB3 -0.05 -0.04 -0.06 -0.04 1.41 1.22 2at1A1 SER 69 H -0.01 0.60 0.42 -0.55 8.46 8.92 2at1A1 SER 69 HA 0.00 0.16 0.95 -0.75 4.49 4.85 2at1A1 SER 69 HB2 0.02 0.03 0.15 -0.04 3.95 4.12 2at1A1 SER 69 HB3 0.03 -0.02 -0.02 -0.04 3.93 3.88 2at1A1 VAL 70 H 0.03 0.22 0.19 -0.55 8.24 8.12 2at1A1 VAL 70 HA -0.03 0.38 0.84 -0.75 4.13 4.57 2at1A1 VAL 70 HB 0.04 -0.03 0.12 -0.04 2.12 2.21 2at1A1 VAL 70 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 2at1A1 VAL 70 HG23 -0.22 0.03 -0.19 -0.04 0.95 0.53 2at1A1 VAL 71 H 0.00 0.54 0.34 -0.55 8.24 8.58 2at1A1 VAL 71 HA 0.02 0.18 0.61 -0.75 4.13 4.18 2at1A1 VAL 71 HB 0.05 -0.05 0.14 -0.04 2.12 2.21 2at1A1 VAL 71 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 2at1A1 VAL 71 HG23 0.06 -0.00 -0.13 -0.04 0.95 0.84 2at1A1 GLY 72 H 0.04 0.27 0.18 -0.55 8.43 8.38 2at1A1 GLY 72 HA2 -0.06 -0.02 0.16 -0.51 4.01 3.58 2at1A1 GLY 72 HA3 -0.15 0.23 0.90 -0.51 4.01 4.47 2at1A1 PHE 73 H -0.45 0.51 0.41 -0.55 8.34 8.26 2at1A1 PHE 73 HA -0.03 0.15 0.87 -0.75 4.62 4.85 2at1A1 PHE 73 HB2 -0.10 0.03 0.09 -0.04 3.15 3.13 2at1A1 PHE 73 HB3 -0.06 0.11 -0.07 -0.04 3.06 3.00 2at1A1 PHE 73 HD2 -0.20 0.08 -0.34 -0.04 7.28 6.78 2at1A1 PHE 73 HE2 -0.97 0.02 -0.18 -0.04 7.38 6.21 2at1A1 PHE 73 HZ -0.20 0.01 -0.08 -0.04 7.32 7.00 2at1A1 SER 74 H 0.10 0.17 0.21 -0.55 8.46 8.39 2at1A1 SER 74 HA 0.10 0.15 1.00 -0.75 4.49 4.98 2at1A1 SER 74 HB2 -0.00 0.00 0.16 -0.04 3.95 4.07 2at1A1 SER 74 HB3 -0.05 0.04 0.04 -0.04 3.93 3.92 2at1A1 ASP 75 H 0.15 0.14 0.04 -0.55 8.40 8.18 2at1A1 ASP 75 HA 0.05 0.12 0.67 -0.75 4.63 4.72 2at1A1 ASP 75 HB2 0.03 0.19 -0.21 -0.04 2.71 2.68 2at1A1 ASP 75 HB3 0.03 -0.04 -0.03 -0.04 2.70 2.61 2at1A1 SER 76 H 0.01 0.24 0.14 -0.55 8.46 8.31 2at1A1 SER 76 HA -0.31 0.12 0.60 -0.75 4.49 4.14 2at1A1 SER 76 HB2 0.03 -0.06 0.07 -0.04 3.95 3.95 2at1A1 SER 76 HB3 0.13 0.03 0.09 -0.04 3.93 4.13 2at1A1 ALA 77 H -0.03 0.05 -0.20 -0.55 8.40 7.67 2at1A1 ALA 77 HA -0.03 0.11 0.20 -0.75 4.34 3.87 2at1A1 ALA 77 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 2at1A1 ASN 78 H -0.08 0.07 -0.38 -0.55 8.53 7.60 2at1A1 ASN 78 HA -0.05 0.28 0.88 -0.75 4.76 5.11 2at1A1 ASN 78 HB2 -0.04 -0.06 0.02 -0.04 2.88 2.75 2at1A1 ASN 78 HB3 -0.04 0.03 0.14 -0.04 2.79 2.87 2at1A1 ASN 78 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.96 2at1A1 ASN 78 HD22 -0.02 0.00 0.02 -0.04 7.74 7.70 2at1A1 THR 79 H -0.17 0.44 -0.14 -0.55 8.28 7.87 2at1A1 THR 79 HA -0.19 0.22 0.69 -0.75 4.39 4.35 2at1A1 THR 79 HB -0.36 -0.04 0.18 -0.04 4.32 4.06 2at1A1 THR 79 HG23 -1.08 0.04 0.03 -0.04 1.22 0.17 2at1A1 SER 80 H -0.08 0.21 0.12 -0.55 8.46 8.17 2at1A1 SER 80 HA -0.04 0.14 0.69 -0.75 4.49 4.53 2at1A1 SER 80 HB2 -0.02 0.00 -0.04 -0.04 3.95 3.85 2at1A1 SER 80 HB3 -0.02 0.04 0.07 -0.04 3.93 3.98 2at1A1 LEU 81 H -0.06 0.10 -0.09 -0.55 8.37 7.77 2at1A1 LEU 81 HA 0.00 0.14 0.53 -0.75 4.35 4.27 2at1A1 LEU 81 HB2 0.05 -0.01 -0.00 -0.04 1.64 1.64 2at1A1 LEU 81 HB3 0.03 -0.08 0.08 -0.04 1.64 1.63 2at1A1 LEU 81 HG 0.05 0.19 -0.01 -0.04 1.64 1.83 2at1A1 LEU 81 HD13 0.17 -0.03 -0.11 -0.04 0.93 0.93 2at1A1 LEU 81 HD23 0.16 0.01 -0.23 -0.04 0.89 0.79 2at1A1 GLY 82 H -0.07 -0.03 -0.30 -0.55 8.43 7.49 2at1A1 GLY 82 HA2 -0.01 -0.04 0.18 -0.51 4.01 3.63 2at1A1 GLY 82 HA3 -0.05 0.27 0.21 -0.51 4.01 3.94 2at1A1 LYS 83 H -0.04 0.11 -0.13 -0.55 8.42 7.81 2at1A1 LYS 83 HA -0.02 0.30 1.23 -0.75 4.32 5.08 2at1A1 LYS 83 HB2 -0.02 -0.04 -0.00 -0.04 1.87 1.76 2at1A1 LYS 83 HB3 -0.02 -0.04 0.06 -0.04 1.79 1.75 2at1A1 LYS 83 HG2 -0.03 0.16 -0.19 -0.04 1.46 1.36 2at1A1 LYS 83 HG3 -0.02 -0.08 0.01 -0.04 1.46 1.33 2at1A1 LYS 83 HD2 -0.01 -0.08 0.03 -0.04 1.69 1.58 2at1A1 LYS 83 HD3 -0.01 0.08 0.03 -0.04 1.68 1.73 2at1A1 LYS 83 HE2 -0.01 -0.09 0.01 -0.04 2.99 2.86 2at1A1 LYS 83 HE3 -0.02 -0.01 0.04 -0.04 2.99 2.96 2at1A1 LYS 84 H -0.02 0.19 0.20 -0.55 8.42 8.24 2at1A1 LYS 84 HA -0.01 0.23 0.96 -0.75 4.32 4.75 2at1A1 LYS 84 HB2 -0.02 -0.13 0.17 -0.04 1.87 1.86 2at1A1 LYS 84 HB3 -0.01 -0.00 0.12 -0.04 1.79 1.85 2at1A1 LYS 84 HG2 -0.01 0.03 0.02 -0.04 1.46 1.46 2at1A1 LYS 84 HG3 -0.01 0.03 -0.21 -0.04 1.46 1.23 2at1A1 LYS 84 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 2at1A1 LYS 84 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.60 2at1A1 LYS 84 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2at1A1 LYS 84 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 2at1A1 GLY 85 H -0.01 0.31 -0.03 -0.55 8.43 8.15 2at1A1 GLY 85 HA2 -0.01 0.06 0.19 -0.51 4.01 3.75 2at1A1 GLY 85 HA3 -0.01 0.13 0.48 -0.51 4.01 4.11 2at1A1 GLU 86 H -0.01 0.13 -0.16 -0.55 8.60 8.01 2at1A1 GLU 86 HA -0.02 0.30 0.78 -0.75 4.29 4.60 2at1A1 GLU 86 HB2 -0.02 -0.03 0.04 -0.04 2.09 2.03 2at1A1 GLU 86 HB3 -0.01 0.03 -0.12 -0.04 1.99 1.84 2at1A1 GLU 86 HG2 -0.01 -0.17 -0.22 -0.04 2.34 1.91 2at1A1 GLU 86 HG3 -0.02 0.20 -0.28 -0.04 2.34 2.20 2at1A1 THR 87 H -0.04 0.14 0.16 -0.55 8.28 7.98 2at1A1 THR 87 HA -0.05 0.19 0.57 -0.75 4.39 4.34 2at1A1 THR 87 HB -0.13 -0.12 0.10 -0.04 4.32 4.13 2at1A1 THR 87 HG23 -0.05 0.06 0.06 -0.04 1.22 1.25 2at1A1 LEU 88 H -0.10 0.23 0.17 -0.55 8.37 8.12 2at1A1 LEU 88 HA -0.06 0.08 0.40 -0.75 4.35 4.02 2at1A1 LEU 88 HB2 -0.16 0.06 0.15 -0.04 1.64 1.65 2at1A1 LEU 88 HB3 -0.20 0.00 0.11 -0.04 1.64 1.51 2at1A1 LEU 88 HG -0.21 0.04 -0.10 -0.04 1.64 1.33 2at1A1 LEU 88 HD13 -0.38 -0.00 0.01 -0.04 0.93 0.52 2at1A1 LEU 88 HD23 -0.40 0.01 -0.03 -0.04 0.89 0.42 2at1A1 ALA 89 H -0.29 0.09 -0.13 -0.55 8.40 7.52 2at1A1 ALA 89 HA -0.75 0.13 0.24 -0.75 4.34 3.21 2at1A1 ALA 89 HB3 -1.03 0.03 0.02 -0.04 1.41 0.39 2at1A1 ASP 90 H -0.17 0.12 -0.43 -0.55 8.40 7.38 2at1A1 ASP 90 HA -0.09 0.18 0.65 -0.75 4.63 4.61 2at1A1 ASP 90 HB2 -0.06 -0.00 0.08 -0.04 2.71 2.69 2at1A1 ASP 90 HB3 -0.04 0.03 0.03 -0.04 2.70 2.68 2at1A1 THR 91 H -0.05 0.34 -0.17 -0.55 8.28 7.85 2at1A1 THR 91 HA 0.02 0.02 0.48 -0.75 4.39 4.16 2at1A1 THR 91 HB 0.08 0.13 0.23 -0.04 4.32 4.71 2at1A1 THR 91 HG23 0.29 -0.01 -0.04 -0.04 1.22 1.41 2at1A1 ILE 92 H -0.04 0.65 -0.03 -0.55 8.25 8.28 2at1A1 ILE 92 HA 0.02 -0.02 0.20 -0.75 4.18 3.63 2at1A1 ILE 92 HB -0.09 0.02 0.02 -0.04 1.89 1.81 2at1A1 ILE 92 HG12 -0.03 0.14 0.02 -0.04 1.49 1.57 2at1A1 ILE 92 HG13 -0.05 -0.06 -0.10 -0.04 1.21 0.96 2at1A1 ILE 92 HG23 0.05 0.03 -0.20 -0.04 0.93 0.77 2at1A1 ILE 92 HD13 0.07 -0.02 -0.10 -0.04 0.88 0.79 2at1A1 SER 93 H -0.06 0.41 -0.23 -0.55 8.46 8.04 2at1A1 SER 93 HA 0.03 0.22 0.49 -0.75 4.49 4.48 2at1A1 SER 93 HB2 -0.02 -0.02 0.19 -0.04 3.95 4.06 2at1A1 SER 93 HB3 0.03 -0.04 0.05 -0.04 3.93 3.92 2at1A1 VAL 94 H -0.06 0.48 -0.06 -0.55 8.24 8.05 2at1A1 VAL 94 HA -0.13 0.07 0.44 -0.75 4.13 3.76 2at1A1 VAL 94 HB -0.09 -0.04 0.08 -0.04 2.12 2.03 2at1A1 VAL 94 HG13 -0.02 0.03 0.06 -0.04 0.97 1.00 2at1A1 VAL 94 HG23 -0.04 0.03 0.06 -0.04 0.95 0.96 2at1A1 ILE 95 H -0.11 0.58 -0.11 -0.55 8.25 8.05 2at1A1 ILE 95 HA -0.51 0.01 0.32 -0.75 4.18 3.24 2at1A1 ILE 95 HB 0.00 0.06 0.00 -0.04 1.89 1.92 2at1A1 ILE 95 HG12 0.08 -0.01 -0.05 -0.04 1.49 1.48 2at1A1 ILE 95 HG13 -0.02 0.01 -0.03 -0.04 1.21 1.13 2at1A1 ILE 95 HG23 0.04 -0.02 -0.08 -0.04 0.93 0.82 2at1A1 ILE 95 HD13 0.22 -0.05 -0.07 -0.04 0.88 0.93 2at1A1 SER 96 H -0.09 0.57 -0.23 -0.55 8.46 8.17 2at1A1 SER 96 HA -0.03 0.02 0.42 -0.75 4.49 4.14 2at1A1 SER 96 HB2 -0.02 0.12 0.12 -0.04 3.95 4.13 2at1A1 SER 96 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 2at1A1 THR 97 H -0.26 0.48 -0.35 -0.55 8.28 7.60 2at1A1 THR 97 HA -0.00 0.12 0.54 -0.75 4.39 4.30 2at1A1 THR 97 HB 0.04 -0.07 0.17 -0.04 4.32 4.42 2at1A1 THR 97 HG23 -0.04 0.02 0.04 -0.04 1.22 1.21 2at1A1 TYR 98 H -0.06 0.29 -0.35 -0.55 8.29 7.62 2at1A1 TYR 98 HA 0.02 0.24 1.15 -0.75 4.56 5.22 2at1A1 TYR 98 HB2 0.02 -0.00 -0.02 -0.04 3.06 3.02 2at1A1 TYR 98 HB3 0.02 -0.07 -0.00 -0.04 2.98 2.89 2at1A1 TYR 98 HD2 0.03 0.05 -0.28 -0.04 7.15 6.91 2at1A1 TYR 98 HE2 0.03 -0.07 -0.08 -0.04 6.85 6.69 2at1A1 VAL 99 H 0.09 0.27 0.15 -0.55 8.24 8.19 2at1A1 VAL 99 HA 0.07 0.17 0.91 -0.75 4.13 4.53 2at1A1 VAL 99 HB 0.03 0.05 0.09 -0.04 2.12 2.26 2at1A1 VAL 99 HG13 0.11 -0.03 -0.20 -0.04 0.97 0.81 2at1A1 VAL 99 HG23 0.03 0.03 -0.10 -0.04 0.95 0.87 2at1A1 ASP 100 H 0.03 0.73 0.42 -0.55 8.40 9.03 2at1A1 ASP 100 HA 0.01 0.16 0.72 -0.75 4.63 4.77 2at1A1 ASP 100 HB2 0.01 0.02 0.06 -0.04 2.71 2.76 2at1A1 ASP 100 HB3 0.01 0.02 0.12 -0.04 2.70 2.80 2at1A1 ALA 101 H -0.00 0.25 0.18 -0.55 8.40 8.28 2at1A1 ALA 101 HA -0.02 0.23 0.44 -0.75 4.34 4.23 2at1A1 ALA 101 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.30 2at1A1 ILE 102 H -0.02 0.75 0.24 -0.55 8.25 8.67 2at1A1 ILE 102 HA -0.04 0.06 0.87 -0.75 4.18 4.31 2at1A1 ILE 102 HB 0.00 0.08 0.08 -0.04 1.89 2.01 2at1A1 ILE 102 HG12 0.00 -0.06 -0.12 -0.04 1.49 1.27 2at1A1 ILE 102 HG13 0.00 0.02 -0.37 -0.04 1.21 0.82 2at1A1 ILE 102 HG23 -0.01 -0.05 -0.25 -0.04 0.93 0.57 2at1A1 ILE 102 HD13 0.02 0.01 -0.18 -0.04 0.88 0.69 2at1A1 VAL 103 H -0.13 0.65 0.25 -0.55 8.24 8.46 2at1A1 VAL 103 HA -0.23 0.20 0.85 -0.75 4.13 4.20 2at1A1 VAL 103 HB -0.22 0.04 0.23 -0.04 2.12 2.13 2at1A1 VAL 103 HG13 -0.55 -0.03 -0.17 -0.04 0.97 0.18 2at1A1 VAL 103 HG23 -0.52 0.01 -0.12 -0.04 0.95 0.28 2at1A1 MET 104 H -0.17 0.39 0.26 -0.55 8.47 8.40 2at1A1 MET 104 HA -0.23 0.33 1.02 -0.75 4.52 4.88 2at1A1 MET 104 HB2 0.01 0.06 -0.25 -0.04 2.15 1.93 2at1A1 MET 104 HB3 -0.05 0.00 -0.12 -0.04 2.03 1.82 2at1A1 MET 104 HG2 0.03 -0.08 -0.44 -0.04 2.63 2.10 2at1A1 MET 104 HG3 0.24 0.02 -0.11 -0.04 2.56 2.68 2at1A1 MET 104 HE3 -0.19 0.02 -0.19 -0.04 2.10 1.70 2at1A1 ARG 105 H -0.31 0.66 0.41 -0.55 8.46 8.66 2at1A1 ARG 105 HA -0.16 0.16 0.98 -0.75 4.34 4.57 2at1A1 ARG 105 HB2 -1.18 -0.00 0.05 -0.04 1.90 0.73 2at1A1 ARG 105 HB3 -0.11 -0.06 -0.10 -0.04 1.80 1.49 2at1A1 ARG 105 HG2 -0.15 -0.06 -0.28 -0.04 1.67 1.14 2at1A1 ARG 105 HG3 -0.21 -0.02 -0.16 -0.04 1.67 1.24 2at1A1 ARG 105 HD2 0.00 -0.07 -0.17 -0.04 3.22 2.94 2at1A1 ARG 105 HD3 -0.04 0.02 -0.08 -0.04 3.22 3.08 2at1A1 HIS 106 H 0.04 0.72 0.38 -0.55 8.41 9.00 2at1A1 HIS 106 HA 0.02 0.25 1.01 -0.75 4.63 5.16 2at1A1 HIS 106 HB2 -0.16 -0.00 -0.33 -0.04 3.26 2.74 2at1A1 HIS 106 HB3 -0.10 -0.07 0.04 -0.04 3.20 3.03 2at1A1 HIS 106 HD2 -1.09 0.03 -0.03 -0.04 6.97 5.83 2at1A1 HIS 106 HE1 -0.12 0.05 -0.01 -0.04 7.75 7.62 2at1A1 PRO 107 HA 0.02 0.05 0.51 -0.51 4.44 4.51 2at1A1 PRO 107 HB2 -0.02 0.06 0.12 -0.04 2.28 2.40 2at1A1 PRO 107 HB3 -0.04 0.04 0.14 -0.04 2.02 2.12 2at1A1 PRO 107 HG2 -0.33 -0.01 0.08 -0.04 2.03 1.73 2at1A1 PRO 107 HG3 -0.20 0.12 0.11 -0.04 2.03 2.02 2at1A1 PRO 107 HD2 -0.80 0.10 0.26 -0.04 3.68 3.20 2at1A1 PRO 107 HD3 -0.13 0.25 -0.01 -0.04 3.65 3.71 2at1A1 GLN 108 H 0.56 0.12 -0.42 -0.55 8.47 8.17 2at1A1 GLN 108 HA 0.07 0.25 0.88 -0.75 4.36 4.81 2at1A1 GLN 108 HB2 0.13 -0.05 0.00 -0.04 2.15 2.19 2at1A1 GLN 108 HB3 -0.06 0.05 -0.25 -0.04 2.02 1.71 2at1A1 GLN 108 HG2 -0.00 0.04 -0.04 -0.04 2.40 2.36 2at1A1 GLN 108 HG3 0.03 0.03 0.04 -0.04 2.39 2.45 2at1A1 GLN 108 HE21 0.04 0.02 -0.08 -0.04 6.97 6.92 2at1A1 GLN 108 HE22 0.05 0.09 -0.13 -0.04 7.69 7.66 2at1A1 GLU 109 H 0.04 0.20 0.14 -0.55 8.60 8.43 2at1A1 GLU 109 HA 0.02 0.19 0.48 -0.75 4.29 4.22 2at1A1 GLU 109 HB2 0.02 0.06 0.17 -0.04 2.09 2.30 2at1A1 GLU 109 HB3 0.02 0.03 0.10 -0.04 1.99 2.10 2at1A1 GLU 109 HG2 0.07 0.10 0.08 -0.04 2.34 2.55 2at1A1 GLU 109 HG3 0.07 -0.10 0.23 -0.04 2.34 2.51 2at1A1 GLY 110 H -0.02 0.10 0.26 -0.55 8.43 8.23 2at1A1 GLY 110 HA2 -0.05 0.00 0.35 -0.51 4.01 3.80 2at1A1 GLY 110 HA3 -0.05 0.27 0.65 -0.51 4.01 4.36 2at1A1 ALA 111 H -0.13 0.41 -0.02 -0.55 8.40 8.12 2at1A1 ALA 111 HA -0.25 0.09 0.15 -0.75 4.34 3.58 2at1A1 ALA 111 HB3 -0.50 0.02 0.04 -0.04 1.41 0.92 2at1A1 ALA 112 H -0.08 0.02 -0.12 -0.55 8.40 7.68 2at1A1 ALA 112 HA -0.07 0.16 0.35 -0.75 4.34 4.02 2at1A1 ALA 112 HB3 -0.04 0.02 0.02 -0.04 1.41 1.37 2at1A1 ARG 113 H -0.06 0.01 -0.16 -0.55 8.46 7.69 2at1A1 ARG 113 HA -0.10 0.09 0.34 -0.75 4.34 3.92 2at1A1 ARG 113 HB2 -0.05 -0.08 0.09 -0.04 1.90 1.82 2at1A1 ARG 113 HB3 -0.05 0.07 0.13 -0.04 1.80 1.90 2at1A1 ARG 113 HG2 -0.05 0.04 -0.08 -0.04 1.67 1.54 2at1A1 ARG 113 HG3 -0.07 0.03 0.04 -0.04 1.67 1.63 2at1A1 ARG 113 HD2 -0.04 -0.05 -0.00 -0.04 3.22 3.09 2at1A1 ARG 113 HD3 -0.04 0.06 -0.02 -0.04 3.22 3.18 2at1A1 LEU 114 H -0.06 0.57 -0.10 -0.55 8.37 8.23 2at1A1 LEU 114 HA 0.04 0.03 0.39 -0.75 4.35 4.05 2at1A1 LEU 114 HB2 -0.06 0.03 0.05 -0.04 1.64 1.62 2at1A1 LEU 114 HB3 -0.10 0.15 0.06 -0.04 1.64 1.71 2at1A1 LEU 114 HG -0.11 -0.07 -0.06 -0.04 1.64 1.35 2at1A1 LEU 114 HD13 -0.12 -0.03 -0.23 -0.04 0.93 0.52 2at1A1 LEU 114 HD23 0.08 0.00 0.02 -0.04 0.89 0.96 2at1A1 ALA 115 H -0.06 0.35 -0.39 -0.55 8.40 7.76 2at1A1 ALA 115 HA 0.06 -0.01 0.30 -0.75 4.34 3.93 2at1A1 ALA 115 HB3 -0.04 -0.00 0.01 -0.04 1.41 1.34 2at1A1 THR 116 H -0.10 0.42 -0.22 -0.55 8.28 7.84 2at1A1 THR 116 HA -0.20 0.14 0.66 -0.75 4.39 4.24 2at1A1 THR 116 HB -0.73 0.06 0.10 -0.04 4.32 3.71 2at1A1 THR 116 HG23 -0.57 0.01 -0.01 -0.04 1.22 0.62 2at1A1 GLU 117 H -0.03 0.33 -0.13 -0.55 8.60 8.23 2at1A1 GLU 117 HA -0.14 0.05 0.09 -0.75 4.29 3.53 2at1A1 GLU 117 HB2 -0.64 0.01 -0.12 -0.04 2.09 1.29 2at1A1 GLU 117 HB3 -0.32 -0.04 0.12 -0.04 1.99 1.71 2at1A1 GLU 117 HG2 -0.05 0.11 0.15 -0.04 2.34 2.51 2at1A1 GLU 117 HG3 0.05 0.01 0.13 -0.04 2.34 2.49 2at1A1 PHE 118 H 0.18 0.13 -0.78 -0.55 8.34 7.32 2at1A1 PHE 118 HA -0.02 0.16 0.82 -0.75 4.62 4.83 2at1A1 PHE 118 HB2 -0.03 -0.02 -0.04 -0.04 3.15 3.01 2at1A1 PHE 118 HB3 -0.03 -0.00 0.11 -0.04 3.06 3.10 2at1A1 PHE 118 HD2 -0.04 0.18 -0.00 -0.04 7.28 7.38 2at1A1 PHE 118 HE2 -0.04 -0.02 -0.03 -0.04 7.38 7.25 2at1A1 PHE 118 HZ -0.03 -0.04 -0.03 -0.04 7.32 7.18 2at1A1 SER 119 H 0.07 0.43 -0.07 -0.55 8.46 8.34 2at1A1 SER 119 HA 0.06 0.07 0.44 -0.75 4.49 4.30 2at1A1 SER 119 HB2 0.07 -0.07 0.02 -0.04 3.95 3.93 2at1A1 SER 119 HB3 0.06 0.08 0.09 -0.04 3.93 4.11 2at1A1 GLY 120 H 0.04 0.05 -0.46 -0.55 8.43 7.50 2at1A1 GLY 120 HA2 0.01 -0.01 0.24 -0.51 4.01 3.74 2at1A1 GLY 120 HA3 0.02 -0.01 0.28 -0.51 4.01 3.79 2at1A1 ASN 121 H 0.01 0.12 0.24 -0.55 8.53 8.35 2at1A1 ASN 121 HA -0.02 0.11 0.51 -0.75 4.76 4.61 2at1A1 ASN 121 HB2 -0.03 0.02 0.11 -0.04 2.88 2.94 2at1A1 ASN 121 HB3 -0.01 -0.08 0.06 -0.04 2.79 2.72 2at1A1 ASN 121 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 2at1A1 ASN 121 HD22 -0.02 0.01 -0.06 -0.04 7.74 7.63 2at1A1 VAL 122 H 0.01 0.43 -0.02 -0.55 8.24 8.10 2at1A1 VAL 122 HA -0.04 0.15 0.50 -0.75 4.13 3.99 2at1A1 VAL 122 HB 0.03 -0.02 0.11 -0.04 2.12 2.20 2at1A1 VAL 122 HG13 0.00 -0.01 -0.26 -0.04 0.97 0.66 2at1A1 VAL 122 HG23 0.00 -0.00 0.14 -0.04 0.95 1.05 2at1A1 PRO 123 HA -0.25 0.08 0.61 -0.51 4.44 4.37 2at1A1 PRO 123 HB2 -0.06 -0.11 -0.24 -0.04 2.28 1.83 2at1A1 PRO 123 HB3 -0.23 0.08 -0.43 -0.04 2.02 1.39 2at1A1 PRO 123 HG2 -0.14 0.04 -0.02 -0.04 2.03 1.87 2at1A1 PRO 123 HG3 -0.22 0.21 -0.05 -0.04 2.03 1.93 2at1A1 PRO 123 HD2 -0.06 0.04 0.31 -0.04 3.68 3.93 2at1A1 PRO 123 HD3 -0.10 0.23 0.34 -0.04 3.65 4.08 2at1A1 VAL 124 H 0.49 0.18 0.09 -0.55 8.24 8.45 2at1A1 VAL 124 HA 0.04 0.25 0.73 -0.75 4.13 4.40 2at1A1 VAL 124 HB 0.04 -0.08 0.06 -0.04 2.12 2.10 2at1A1 VAL 124 HG13 -0.02 -0.03 -0.22 -0.04 0.97 0.66 2at1A1 VAL 124 HG23 0.05 0.05 -0.32 -0.04 0.95 0.70 2at1A1 LEU 125 H -0.03 0.62 0.28 -0.55 8.37 8.69 2at1A1 LEU 125 HA 0.05 0.11 0.95 -0.75 4.35 4.71 2at1A1 LEU 125 HB2 -0.13 -0.08 0.09 -0.04 1.64 1.49 2at1A1 LEU 125 HB3 0.09 -0.02 0.01 -0.04 1.64 1.69 2at1A1 LEU 125 HG 0.13 -0.00 -0.08 -0.04 1.64 1.65 2at1A1 LEU 125 HD13 0.04 -0.00 -0.22 -0.04 0.93 0.70 2at1A1 LEU 125 HD23 -0.07 0.03 -0.15 -0.04 0.89 0.66 2at1A1 ASN 126 H 0.05 0.72 0.21 -0.55 8.53 8.96 2at1A1 ASN 126 HA -0.01 0.06 0.77 -0.75 4.76 4.83 2at1A1 ASN 126 HB2 0.02 -0.01 0.24 -0.04 2.88 3.09 2at1A1 ASN 126 HB3 0.07 0.08 0.28 -0.04 2.79 3.17 2at1A1 ASN 126 HD21 0.05 -0.19 0.14 -0.04 7.03 6.99 2at1A1 ASN 126 HD22 0.04 0.59 0.21 -0.04 7.74 8.55 2at1A1 ALA 127 H -0.06 0.66 0.33 -0.55 8.40 8.78 2at1A1 ALA 127 HA 0.27 0.12 0.74 -0.75 4.34 4.71 2at1A1 ALA 127 HB3 -0.11 0.00 -0.16 -0.04 1.41 1.10 2at1A1 GLY 128 H 0.04 0.03 -0.19 -0.55 8.43 7.77 2at1A1 GLY 128 HA2 0.08 0.19 0.43 -0.51 4.01 4.21 2at1A1 GLY 128 HA3 -0.08 0.14 0.75 -0.51 4.01 4.31 2at1A1 ASP 129 H 0.05 0.38 0.17 -0.55 8.40 8.45 2at1A1 ASP 129 HA 0.04 0.31 1.24 -0.75 4.63 5.46 2at1A1 ASP 129 HB2 -0.01 0.02 0.29 -0.04 2.71 2.96 2at1A1 ASP 129 HB3 -0.01 -0.04 0.16 -0.04 2.70 2.77 2at1A1 GLY 130 H 0.04 0.52 -0.03 -0.55 8.43 8.42 2at1A1 GLY 130 HA2 0.04 0.12 0.18 -0.51 4.01 3.84 2at1A1 GLY 130 HA3 0.06 -0.07 0.10 -0.51 4.01 3.59 2at1A1 SER 131 H 0.11 0.13 0.18 -0.55 8.46 8.34 2at1A1 SER 131 HA 0.08 0.21 0.90 -0.75 4.49 4.92 2at1A1 SER 131 HB2 0.28 0.09 0.18 -0.04 3.95 4.46 2at1A1 SER 131 HB3 0.24 0.03 0.16 -0.04 3.93 4.32 2at1A1 ASN 132 H 0.10 0.25 -0.24 -0.55 8.53 8.09 2at1A1 ASN 132 HA 0.23 0.13 0.32 -0.75 4.76 4.69 2at1A1 ASN 132 HB2 0.07 -0.07 0.22 -0.04 2.88 3.06 2at1A1 ASN 132 HB3 0.07 -0.02 0.34 -0.04 2.79 3.14 2at1A1 ASN 132 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 2at1A1 ASN 132 HD22 0.02 -0.11 0.13 -0.04 7.74 7.74 2at1A1 GLN 133 H 0.10 0.18 0.18 -0.55 8.47 8.38 2at1A1 GLN 133 HA 0.13 0.21 0.64 -0.75 4.36 4.59 2at1A1 GLN 133 HB2 0.07 0.00 0.15 -0.04 2.15 2.33 2at1A1 GLN 133 HB3 0.09 -0.02 0.08 -0.04 2.02 2.13 2at1A1 GLN 133 HG2 0.09 -0.04 -0.22 -0.04 2.40 2.19 2at1A1 GLN 133 HG3 0.05 0.01 0.00 -0.04 2.39 2.41 2at1A1 GLN 133 HE21 0.12 0.10 -0.17 -0.04 6.97 6.97 2at1A1 GLN 133 HE22 0.13 0.04 -0.15 -0.04 7.69 7.67 2at1A1 HIS 134 H 0.15 0.22 -0.01 -0.55 8.41 8.22 2at1A1 HIS 134 HA 0.07 0.17 0.45 -0.75 4.63 4.56 2at1A1 HIS 134 HB2 0.06 0.03 -0.30 -0.04 3.26 3.01 2at1A1 HIS 134 HB3 0.06 -0.01 -0.08 -0.04 3.20 3.13 2at1A1 HIS 134 HD2 0.09 -0.06 -0.03 -0.04 6.97 6.93 2at1A1 HIS 134 HE1 0.16 0.01 0.03 -0.04 7.75 7.91 2at1A1 PRO 135 HA 0.04 0.01 0.25 -0.51 4.44 4.23 2at1A1 PRO 135 HB2 0.06 0.14 -0.18 -0.04 2.28 2.27 2at1A1 PRO 135 HB3 0.06 -0.10 -0.18 -0.04 2.02 1.76 2at1A1 PRO 135 HG2 0.09 0.17 -0.03 -0.04 2.03 2.22 2at1A1 PRO 135 HG3 0.07 0.04 -0.55 -0.04 2.03 1.55 2at1A1 PRO 135 HD2 0.13 0.17 -0.03 -0.04 3.68 3.91 2at1A1 PRO 135 HD3 0.09 0.03 -0.08 -0.04 3.65 3.65 2at1A1 THR 136 H 0.04 0.26 -0.16 -0.55 8.28 7.88 2at1A1 THR 136 HA 0.00 0.11 0.44 -0.75 4.39 4.19 2at1A1 THR 136 HB -0.07 0.06 0.02 -0.04 4.32 4.28 2at1A1 THR 136 HG23 0.25 0.02 -0.07 -0.04 1.22 1.38 2at1A1 GLN 137 H -0.37 0.20 -0.33 -0.55 8.47 7.42 2at1A1 GLN 137 HA -0.14 0.10 0.33 -0.75 4.36 3.89 2at1A1 GLN 137 HB2 -0.95 -0.02 0.07 -0.04 2.15 1.21 2at1A1 GLN 137 HB3 -0.16 0.06 0.09 -0.04 2.02 1.96 2at1A1 GLN 137 HG2 0.18 -0.08 -0.07 -0.04 2.40 2.39 2at1A1 GLN 137 HG3 0.11 -0.01 -0.29 -0.04 2.39 2.16 2at1A1 GLN 137 HE21 0.12 0.15 0.04 -0.04 6.97 7.24 2at1A1 GLN 137 HE22 0.14 -0.03 -0.07 -0.04 7.69 7.70 2at1A1 THR 138 H -0.04 0.26 -0.14 -0.55 8.28 7.81 2at1A1 THR 138 HA 0.06 0.02 0.31 -0.75 4.39 4.02 2at1A1 THR 138 HB 0.04 0.12 0.05 -0.04 4.32 4.48 2at1A1 THR 138 HG23 0.07 0.03 -0.19 -0.04 1.22 1.08 2at1A1 LEU 139 H 0.03 0.29 -0.37 -0.55 8.37 7.76 2at1A1 LEU 139 HA 0.10 0.05 0.32 -0.75 4.35 4.07 2at1A1 LEU 139 HB2 0.02 0.09 0.04 -0.04 1.64 1.75 2at1A1 LEU 139 HB3 0.06 0.05 -0.03 -0.04 1.64 1.68 2at1A1 LEU 139 HG 0.06 -0.01 -0.04 -0.04 1.64 1.61 2at1A1 LEU 139 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.81 2at1A1 LEU 139 HD23 0.09 0.00 -0.08 -0.04 0.89 0.86 2at1A1 LEU 140 H 0.03 0.43 -0.19 -0.55 8.37 8.10 2at1A1 LEU 140 HA 0.09 0.08 0.37 -0.75 4.35 4.14 2at1A1 LEU 140 HB2 0.05 0.01 -0.17 -0.04 1.64 1.48 2at1A1 LEU 140 HB3 -0.03 -0.01 0.00 -0.04 1.64 1.56 2at1A1 LEU 140 HG 0.06 0.35 0.10 -0.04 1.64 2.11 2at1A1 LEU 140 HD13 0.10 -0.00 -0.24 -0.04 0.93 0.74 2at1A1 LEU 140 HD23 -0.02 -0.00 0.03 -0.04 0.89 0.85 2at1A1 ASP 141 H 0.12 0.36 -0.31 -0.55 8.40 8.02 2at1A1 ASP 141 HA 0.21 0.03 0.39 -0.75 4.63 4.50 2at1A1 ASP 141 HB2 0.13 0.12 0.12 -0.04 2.71 3.04 2at1A1 ASP 141 HB3 0.20 -0.04 -0.08 -0.04 2.70 2.75 2at1A1 LEU 142 H 0.13 0.65 -0.06 -0.55 8.37 8.54 2at1A1 LEU 142 HA 0.06 -0.01 0.16 -0.75 4.35 3.80 2at1A1 LEU 142 HB2 0.13 0.08 0.05 -0.04 1.64 1.86 2at1A1 LEU 142 HB3 0.06 -0.00 -0.08 -0.04 1.64 1.58 2at1A1 LEU 142 HG 0.11 0.19 -0.04 -0.04 1.64 1.85 2at1A1 LEU 142 HD13 0.20 -0.01 -0.12 -0.04 0.93 0.96 2at1A1 LEU 142 HD23 0.08 -0.03 -0.10 -0.04 0.89 0.80 2at1A1 PHE 143 H 0.27 0.49 -0.22 -0.55 8.34 8.33 2at1A1 PHE 143 HA 0.05 0.03 0.36 -0.75 4.62 4.31 2at1A1 PHE 143 HB2 0.08 0.04 0.11 -0.04 3.15 3.33 2at1A1 PHE 143 HB3 0.10 0.04 0.14 -0.04 3.06 3.29 2at1A1 PHE 143 HD2 0.11 0.00 -0.07 -0.04 7.28 7.28 2at1A1 PHE 143 HE2 0.09 0.00 -0.22 -0.04 7.38 7.22 2at1A1 PHE 143 HZ -0.06 0.06 -0.12 -0.04 7.32 7.16 2at1A1 THR 144 H 0.29 0.52 -0.29 -0.55 8.28 8.25 2at1A1 THR 144 HA 0.21 0.01 0.21 -0.75 4.39 4.07 2at1A1 THR 144 HB 0.24 0.06 0.21 -0.04 4.32 4.79 2at1A1 THR 144 HG23 0.40 -0.04 -0.08 -0.04 1.22 1.47 2at1A1 ILE 145 H 0.09 0.65 -0.06 -0.55 8.25 8.38 2at1A1 ILE 145 HA -0.02 -0.04 0.39 -0.75 4.18 3.76 2at1A1 ILE 145 HB -0.00 0.07 0.05 -0.04 1.89 1.97 2at1A1 ILE 145 HG12 0.09 -0.06 -0.06 -0.04 1.49 1.42 2at1A1 ILE 145 HG13 0.12 0.30 -0.06 -0.04 1.21 1.52 2at1A1 ILE 145 HG23 -0.03 0.02 -0.10 -0.04 0.93 0.78 2at1A1 ILE 145 HD13 0.08 -0.04 -0.16 -0.04 0.88 0.72 2at1A1 GLN 146 H -0.07 0.64 -0.15 -0.55 8.47 8.35 2at1A1 GLN 146 HA -0.12 0.04 0.08 -0.75 4.36 3.62 2at1A1 GLN 146 HB2 -0.13 -0.09 -0.14 -0.04 2.15 1.75 2at1A1 GLN 146 HB3 -0.15 0.11 0.04 -0.04 2.02 1.98 2at1A1 GLN 146 HG2 -0.13 0.06 -0.28 -0.04 2.40 2.01 2at1A1 GLN 146 HG3 -0.11 -0.08 -0.22 -0.04 2.39 1.93 2at1A1 GLN 146 HE21 -0.02 -0.06 -0.12 -0.04 6.97 6.72 2at1A1 GLN 146 HE22 -0.07 -0.05 -0.15 -0.04 7.69 7.39 2at1A1 GLN 147 H -0.17 0.61 -0.20 -0.55 8.47 8.16 2at1A1 GLN 147 HA -0.18 -0.02 0.36 -0.75 4.36 3.76 2at1A1 GLN 147 HB2 -0.31 0.07 0.03 -0.04 2.15 1.90 2at1A1 GLN 147 HB3 -0.01 0.11 0.11 -0.04 2.02 2.19 2at1A1 GLN 147 HG2 0.02 0.00 -0.09 -0.04 2.40 2.30 2at1A1 GLN 147 HG3 -0.10 -0.03 0.02 -0.04 2.39 2.24 2at1A1 GLN 147 HE21 0.39 -0.05 -0.06 -0.04 6.97 7.22 2at1A1 GLN 147 HE22 0.08 0.02 -0.05 -0.04 7.69 7.70 2at1A1 THR 148 H -0.13 0.37 -0.24 -0.55 8.28 7.73 2at1A1 THR 148 HA -0.24 0.10 0.49 -0.75 4.39 3.99 2at1A1 THR 148 HB -0.41 0.04 0.03 -0.04 4.32 3.95 2at1A1 THR 148 HG23 -0.87 -0.02 -0.04 -0.04 1.22 0.25 2at1A1 GLU 149 H -0.12 0.46 0.19 -0.55 8.60 8.58 2at1A1 GLU 149 HA -0.10 0.08 0.35 -0.75 4.29 3.86 2at1A1 GLU 149 HB2 -0.08 0.13 0.10 -0.04 2.09 2.20 2at1A1 GLU 149 HB3 -0.07 -0.07 0.18 -0.04 1.99 1.99 2at1A1 GLU 149 HG2 -0.07 -0.05 0.05 -0.04 2.34 2.23 2at1A1 GLU 149 HG3 -0.05 -0.12 -0.02 -0.04 2.34 2.11 2at1A1 GLY 150 H -0.10 0.40 -0.82 -0.55 8.43 7.36 2at1A1 GLY 150 HA2 -0.08 0.06 0.34 -0.51 4.01 3.81 2at1A1 GLY 150 HA3 -0.07 -0.04 0.40 -0.51 4.01 3.80 2at1A1 ARG 151 H -0.09 0.27 -0.67 -0.55 8.46 7.41 2at1A1 ARG 151 HA -0.10 0.16 0.91 -0.75 4.34 4.56 2at1A1 ARG 151 HB2 -0.08 -0.25 0.13 -0.04 1.90 1.66 2at1A1 ARG 151 HB3 -0.06 0.05 -0.17 -0.04 1.80 1.57 2at1A1 ARG 151 HG2 -0.07 0.24 0.03 -0.04 1.67 1.83 2at1A1 ARG 151 HG3 -0.08 -0.09 -0.28 -0.04 1.67 1.18 2at1A1 ARG 151 HD2 -0.05 -0.02 0.04 -0.04 3.22 3.15 2at1A1 ARG 151 HD3 -0.04 -0.07 -0.00 -0.04 3.22 3.06 2at1A1 LEU 152 H -0.20 0.12 0.10 -0.55 8.37 7.84 2at1A1 LEU 152 HA -0.25 0.20 0.72 -0.75 4.35 4.26 2at1A1 LEU 152 HB2 -1.07 -0.01 -0.01 -0.04 1.64 0.50 2at1A1 LEU 152 HB3 -1.05 -0.03 0.10 -0.04 1.64 0.62 2at1A1 LEU 152 HG -0.26 0.02 -0.42 -0.04 1.64 0.93 2at1A1 LEU 152 HD13 -0.32 -0.00 -0.12 -0.04 0.93 0.44 2at1A1 LEU 152 HD23 -0.18 0.06 -0.06 -0.04 0.89 0.67 2at1A1 ASP 153 H -0.11 0.24 0.02 -0.55 8.40 8.00 2at1A1 ASP 153 HA -0.01 0.15 0.85 -0.75 4.63 4.86 2at1A1 ASP 153 HB2 -0.01 0.04 0.06 -0.04 2.71 2.76 2at1A1 ASP 153 HB3 0.02 0.10 0.18 -0.04 2.70 2.97 2at1A1 ASN 154 H -0.07 0.46 0.01 -0.55 8.53 8.39 2at1A1 ASN 154 HA -0.12 0.59 0.28 -0.75 4.76 4.75 2at1A1 ASN 154 HB2 -0.05 0.10 -0.12 -0.04 2.88 2.77 2at1A1 ASN 154 HB3 -0.07 -0.03 0.19 -0.04 2.79 2.84 2at1A1 ASN 154 HD21 -0.02 -0.05 -0.08 -0.04 7.03 6.84 2at1A1 ASN 154 HD22 -0.03 0.02 -0.11 -0.04 7.74 7.57 2at1A1 LEU 155 H -0.14 0.04 -0.02 -0.55 8.37 7.70 2at1A1 LEU 155 HA -0.05 0.21 0.77 -0.75 4.35 4.53 2at1A1 LEU 155 HB2 -0.08 -0.07 -0.13 -0.04 1.64 1.32 2at1A1 LEU 155 HB3 -0.02 -0.02 -0.16 -0.04 1.64 1.40 2at1A1 LEU 155 HG -0.08 0.03 -0.62 -0.04 1.64 0.92 2at1A1 LEU 155 HD13 -0.08 0.08 -0.20 -0.04 0.93 0.69 2at1A1 LEU 155 HD23 -0.04 0.03 -0.08 -0.04 0.89 0.76 2at1A1 HIS 156 H 0.10 0.23 0.13 -0.55 8.41 8.33 2at1A1 HIS 156 HA 0.04 0.17 0.87 -0.75 4.63 4.96 2at1A1 HIS 156 HB2 0.03 -0.05 0.26 -0.04 3.26 3.47 2at1A1 HIS 156 HB3 0.22 -0.05 -0.02 -0.04 3.20 3.30 2at1A1 HIS 156 HD2 -0.01 0.01 0.01 -0.04 6.97 6.95 2at1A1 HIS 156 HE1 0.06 -0.04 -0.05 -0.04 7.75 7.68 2at1A1 VAL 157 H 0.05 0.86 0.24 -0.55 8.24 8.84 2at1A1 VAL 157 HA 0.17 0.23 1.07 -0.75 4.13 4.85 2at1A1 VAL 157 HB 0.30 0.04 0.07 -0.04 2.12 2.50 2at1A1 VAL 157 HG13 0.21 -0.02 -0.19 -0.04 0.97 0.93 2at1A1 VAL 157 HG23 0.08 -0.01 -0.28 -0.04 0.95 0.70 2at1A1 ALA 158 H 0.16 0.45 0.26 -0.55 8.40 8.72 2at1A1 ALA 158 HA 0.29 0.18 0.89 -0.75 4.34 4.95 2at1A1 ALA 158 HB3 0.02 -0.03 0.05 -0.04 1.41 1.42 2at1A1 MET 159 H 0.32 0.64 0.35 -0.55 8.47 9.23 2at1A1 MET 159 HA 0.20 0.27 1.01 -0.75 4.52 5.25 2at1A1 MET 159 HB2 0.32 -0.06 0.18 -0.04 2.15 2.55 2at1A1 MET 159 HB3 0.08 -0.05 -0.05 -0.04 2.03 1.98 2at1A1 MET 159 HG2 0.07 0.01 -0.12 -0.04 2.63 2.55 2at1A1 MET 159 HG3 0.25 0.08 -0.17 -0.04 2.56 2.68 2at1A1 MET 159 HE3 -0.21 -0.00 -0.14 -0.04 2.10 1.70 2at1A1 VAL 160 H 0.11 0.57 0.25 -0.55 8.24 8.62 2at1A1 VAL 160 HA -0.01 0.25 0.78 -0.75 4.13 4.40 2at1A1 VAL 160 HB 0.04 -0.06 0.08 -0.04 2.12 2.15 2at1A1 VAL 160 HG13 -0.02 -0.01 -0.04 -0.04 0.97 0.86 2at1A1 VAL 160 HG23 0.01 0.03 -0.21 -0.04 0.95 0.73 2at1A1 GLY 161 H 0.10 0.64 0.41 -0.55 8.43 9.04 2at1A1 GLY 161 HA2 0.25 -0.05 0.28 -0.51 4.01 3.98 2at1A1 GLY 161 HA3 0.11 0.17 0.97 -0.51 4.01 4.74 2at1A1 ASP 162 H 0.08 0.20 -0.04 -0.55 8.40 8.10 2at1A1 ASP 162 HA 0.09 0.19 0.78 -0.75 4.63 4.93 2at1A1 ASP 162 HB2 0.10 0.01 0.06 -0.04 2.71 2.84 2at1A1 ASP 162 HB3 0.09 0.14 0.13 -0.04 2.70 3.01 2at1A1 LEU 163 H 0.00 0.65 0.18 -0.55 8.37 8.66 2at1A1 LEU 163 HA -0.06 0.07 0.53 -0.75 4.35 4.14 2at1A1 LEU 163 HB2 -0.16 0.01 -0.46 -0.04 1.64 1.00 2at1A1 LEU 163 HB3 -0.26 -0.01 -0.08 -0.04 1.64 1.25 2at1A1 LEU 163 HG -0.02 0.14 -0.20 -0.04 1.64 1.53 2at1A1 LEU 163 HD13 -0.19 -0.06 -0.11 -0.04 0.93 0.53 2at1A1 LEU 163 HD23 -0.05 0.03 -0.48 -0.04 0.89 0.35 2at1A1 LYS 164 H -0.04 0.19 -0.19 -0.55 8.42 7.82 2at1A1 LYS 164 HA -0.14 0.16 0.35 -0.75 4.32 3.93 2at1A1 LYS 164 HB2 -0.19 0.05 -0.02 -0.04 1.87 1.67 2at1A1 LYS 164 HB3 -0.31 -0.18 0.14 -0.04 1.79 1.40 2at1A1 LYS 164 HG2 -0.96 -0.02 -0.20 -0.04 1.46 0.24 2at1A1 LYS 164 HG3 -0.35 0.00 0.01 -0.04 1.46 1.08 2at1A1 LYS 164 HD2 -0.27 0.22 0.14 -0.04 1.69 1.73 2at1A1 LYS 164 HD3 -1.08 -0.07 0.03 -0.04 1.68 0.52 2at1A1 LYS 164 HE2 -0.38 -0.03 -0.00 -0.04 2.99 2.53 2at1A1 LYS 164 HE3 -0.20 -0.01 0.02 -0.04 2.99 2.77 2at1A1 TYR 165 H 0.11 -0.00 -0.23 -0.55 8.29 7.62 2at1A1 TYR 165 HA 0.09 0.23 0.44 -0.75 4.56 4.56 2at1A1 TYR 165 HB2 0.02 -0.08 0.01 -0.04 3.06 2.98 2at1A1 TYR 165 HB3 0.02 -0.01 0.09 -0.04 2.98 3.05 2at1A1 TYR 165 HD2 0.05 -0.04 -0.03 -0.04 7.15 7.09 2at1A1 TYR 165 HE2 0.04 0.00 -0.03 -0.04 6.85 6.82 2at1A1 GLY 166 H -0.02 0.16 -0.60 -0.55 8.43 7.42 2at1A1 GLY 166 HA2 -0.04 0.02 0.56 -0.51 4.01 4.04 2at1A1 GLY 166 HA3 -0.11 0.04 0.37 -0.51 4.01 3.80 2at1A1 ARG 167 H -0.08 0.35 0.19 -0.55 8.46 8.36 2at1A1 ARG 167 HA -0.17 0.51 0.23 -0.75 4.34 4.15 2at1A1 ARG 167 HB2 0.06 -0.15 -0.59 -0.04 1.90 1.18 2at1A1 ARG 167 HB3 0.02 0.07 -0.29 -0.04 1.80 1.56 2at1A1 ARG 167 HG2 -0.02 0.06 0.09 -0.04 1.67 1.75 2at1A1 ARG 167 HG3 0.04 -0.13 -0.06 -0.04 1.67 1.47 2at1A1 ARG 167 HD2 -0.25 -0.01 -0.01 -0.04 3.22 2.91 2at1A1 ARG 167 HD3 -0.22 -0.06 -0.11 -0.04 3.22 2.78 2at1A1 THR 168 H 0.02 0.07 -0.27 -0.55 8.28 7.55 2at1A1 THR 168 HA 0.14 0.04 0.26 -0.75 4.39 4.08 2at1A1 THR 168 HB 0.28 0.06 -0.10 -0.04 4.32 4.52 2at1A1 THR 168 HG23 0.28 0.01 0.01 -0.04 1.22 1.48 2at1A1 VAL 169 H -0.04 0.09 -0.09 -0.55 8.24 7.65 2at1A1 VAL 169 HA -0.19 0.04 0.46 -0.75 4.13 3.68 2at1A1 VAL 169 HB -0.18 0.03 -0.04 -0.04 2.12 1.88 2at1A1 VAL 169 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.81 2at1A1 VAL 169 HG23 -0.11 0.01 0.03 -0.04 0.95 0.85 2at1A1 HIS 170 H -0.28 0.69 -0.15 -0.55 8.41 8.13 2at1A1 HIS 170 HA -0.14 0.00 0.43 -0.75 4.63 4.16 2at1A1 HIS 170 HB2 0.03 0.15 0.26 -0.04 3.26 3.65 2at1A1 HIS 170 HB3 0.04 -0.14 0.03 -0.04 3.20 3.09 2at1A1 HIS 170 HD2 -0.20 -0.18 0.00 -0.04 6.97 6.55 2at1A1 HIS 170 HE1 0.02 -0.04 0.06 -0.04 7.75 7.74 2at1A1 SER 171 H 0.07 0.49 -0.03 -0.55 8.46 8.45 2at1A1 SER 171 HA 0.06 -0.02 0.49 -0.75 4.49 4.26 2at1A1 SER 171 HB2 0.05 0.15 0.06 -0.04 3.95 4.18 2at1A1 SER 171 HB3 0.05 -0.03 -0.05 -0.04 3.93 3.87 2at1A1 LEU 172 H -0.04 0.62 -0.06 -0.55 8.37 8.35 2at1A1 LEU 172 HA 0.00 0.01 0.35 -0.75 4.35 3.96 2at1A1 LEU 172 HB2 -0.15 -0.01 0.04 -0.04 1.64 1.47 2at1A1 LEU 172 HB3 -0.26 0.02 0.08 -0.04 1.64 1.44 2at1A1 LEU 172 HG -0.09 0.03 -0.20 -0.04 1.64 1.33 2at1A1 LEU 172 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2at1A1 LEU 172 HD23 -0.55 -0.00 -0.13 -0.04 0.89 0.16 2at1A1 THR 173 H -0.13 0.70 -0.08 -0.55 8.28 8.22 2at1A1 THR 173 HA -0.22 0.01 0.27 -0.75 4.39 3.70 2at1A1 THR 173 HB -0.18 0.07 0.06 -0.04 4.32 4.22 2at1A1 THR 173 HG23 -0.41 -0.01 -0.13 -0.04 1.22 0.63 2at1A1 GLN 174 H -0.01 0.35 -0.33 -0.55 8.47 7.93 2at1A1 GLN 174 HA 0.04 0.08 0.39 -0.75 4.36 4.12 2at1A1 GLN 174 HB2 0.04 0.01 0.12 -0.04 2.15 2.28 2at1A1 GLN 174 HB3 0.04 -0.01 -0.06 -0.04 2.02 1.95 2at1A1 GLN 174 HG2 0.04 0.01 -0.02 -0.04 2.40 2.38 2at1A1 GLN 174 HG3 0.03 0.23 0.08 -0.04 2.39 2.69 2at1A1 GLN 174 HE21 0.08 -0.09 -0.05 -0.04 6.97 6.86 2at1A1 GLN 174 HE22 0.13 0.03 -0.06 -0.04 7.69 7.75 2at1A1 ALA 175 H 0.06 0.51 -0.12 -0.55 8.40 8.31 2at1A1 ALA 175 HA 0.09 0.01 0.15 -0.75 4.34 3.84 2at1A1 ALA 175 HB3 0.12 -0.03 0.05 -0.04 1.41 1.52 2at1A1 LEU 176 H 0.16 0.55 -0.12 -0.55 8.37 8.41 2at1A1 LEU 176 HA 0.34 0.05 0.31 -0.75 4.35 4.28 2at1A1 LEU 176 HB2 0.40 0.05 0.01 -0.04 1.64 2.06 2at1A1 LEU 176 HB3 0.27 -0.03 -0.02 -0.04 1.64 1.82 2at1A1 LEU 176 HG 0.13 -0.03 -0.05 -0.04 1.64 1.64 2at1A1 LEU 176 HD13 0.20 -0.02 -0.14 -0.04 0.93 0.92 2at1A1 LEU 176 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 2at1A1 ALA 177 H 0.19 0.43 -0.33 -0.55 8.40 8.14 2at1A1 ALA 177 HA 0.17 0.05 0.50 -0.75 4.34 4.30 2at1A1 ALA 177 HB3 0.15 -0.00 0.11 -0.04 1.41 1.62 2at1A1 LYS 178 H 0.14 0.15 -0.73 -0.55 8.42 7.43 2at1A1 LYS 178 HA -0.04 0.13 0.90 -0.75 4.32 4.56 2at1A1 LYS 178 HB2 -0.19 0.21 0.02 -0.04 1.87 1.87 2at1A1 LYS 178 HB3 -0.24 -0.21 0.10 -0.04 1.79 1.40 2at1A1 LYS 178 HG2 -0.03 -0.03 -0.11 -0.04 1.46 1.25 2at1A1 LYS 178 HG3 0.02 0.19 -0.26 -0.04 1.46 1.37 2at1A1 LYS 178 HD2 -0.01 0.04 -0.06 -0.04 1.69 1.62 2at1A1 LYS 178 HD3 -0.12 -0.23 -0.06 -0.04 1.68 1.23 2at1A1 LYS 178 HE2 -0.03 -0.07 0.06 -0.04 2.99 2.92 2at1A1 LYS 178 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 2at1A1 PHE 179 H 0.26 0.26 0.09 -0.55 8.34 8.39 2at1A1 PHE 179 HA 0.00 0.12 0.83 -0.75 4.62 4.81 2at1A1 PHE 179 HB2 -0.00 0.18 0.18 -0.04 3.15 3.47 2at1A1 PHE 179 HB3 -0.01 -0.17 0.08 -0.04 3.06 2.93 2at1A1 PHE 179 HD2 0.02 0.00 0.01 -0.04 7.28 7.27 2at1A1 PHE 179 HE2 0.03 -0.02 -0.09 -0.04 7.38 7.27 2at1A1 PHE 179 HZ 0.03 -0.05 -0.10 -0.04 7.32 7.16 2at1A1 ASP 180 H 0.14 0.10 0.17 -0.55 8.40 8.26 2at1A1 ASP 180 HA 0.03 0.29 0.78 -0.75 4.63 4.98 2at1A1 ASP 180 HB2 0.02 -0.02 0.02 -0.04 2.71 2.68 2at1A1 ASP 180 HB3 0.01 0.03 0.04 -0.04 2.70 2.73 2at1A1 GLY 181 H -0.02 0.25 0.22 -0.55 8.43 8.33 2at1A1 GLY 181 HA2 -0.08 0.11 0.36 -0.51 4.01 3.89 2at1A1 GLY 181 HA3 -0.07 0.03 0.32 -0.51 4.01 3.78 2at1A1 ASN 182 H -0.12 0.16 -0.09 -0.55 8.53 7.94 2at1A1 ASN 182 HA -0.24 0.01 0.73 -0.75 4.76 4.51 2at1A1 ASN 182 HB2 -0.19 0.07 -0.01 -0.04 2.88 2.71 2at1A1 ASN 182 HB3 -0.39 -0.01 -0.05 -0.04 2.79 2.30 2at1A1 ASN 182 HD21 0.05 0.36 0.11 -0.04 7.03 7.50 2at1A1 ASN 182 HD22 0.10 0.43 0.08 -0.04 7.74 8.31 2at1A1 ARG 183 H -0.40 0.84 0.44 -0.55 8.46 8.79 2at1A1 ARG 183 HA -0.41 0.24 0.94 -0.75 4.34 4.35 2at1A1 ARG 183 HB2 -0.39 0.05 -0.09 -0.04 1.90 1.43 2at1A1 ARG 183 HB3 -0.38 -0.09 0.20 -0.04 1.80 1.49 2at1A1 ARG 183 HG2 0.00 -0.03 -0.09 -0.04 1.67 1.51 2at1A1 ARG 183 HG3 -0.65 -0.02 -0.29 -0.04 1.67 0.67 2at1A1 ARG 183 HD2 -0.26 0.25 0.13 -0.04 3.22 3.30 2at1A1 ARG 183 HD3 -0.17 -0.02 -0.02 -0.04 3.22 2.96 2at1A1 PHE 184 H -0.34 0.75 0.36 -0.55 8.34 8.56 2at1A1 PHE 184 HA -0.27 0.34 1.30 -0.75 4.62 5.24 2at1A1 PHE 184 HB2 -0.34 -0.02 0.09 -0.04 3.15 2.84 2at1A1 PHE 184 HB3 -1.17 -0.07 -0.10 -0.04 3.06 1.68 2at1A1 PHE 184 HD2 -0.02 0.10 -0.06 -0.04 7.28 7.26 2at1A1 PHE 184 HE2 0.04 0.01 -0.15 -0.04 7.38 7.24 2at1A1 PHE 184 HZ 0.04 -0.01 -0.19 -0.04 7.32 7.12 2at1A1 TYR 185 H 0.06 0.63 0.31 -0.55 8.29 8.74 2at1A1 TYR 185 HA 0.10 0.32 0.85 -0.75 4.56 5.08 2at1A1 TYR 185 HB2 -0.02 -0.14 0.06 -0.04 3.06 2.92 2at1A1 TYR 185 HB3 -0.09 0.01 -0.04 -0.04 2.98 2.81 2at1A1 TYR 185 HD2 -0.14 0.01 -0.30 -0.04 7.15 6.67 2at1A1 TYR 185 HE2 0.09 -0.03 -0.16 -0.04 6.85 6.72 2at1A1 PHE 186 H 0.22 0.50 0.11 -0.55 8.34 8.61 2at1A1 PHE 186 HA 0.07 0.26 1.03 -0.75 4.62 5.23 2at1A1 PHE 186 HB2 0.11 -0.03 0.04 -0.04 3.15 3.23 2at1A1 PHE 186 HB3 0.01 -0.06 -0.04 -0.04 3.06 2.92 2at1A1 PHE 186 HD2 -0.08 0.05 0.00 -0.04 7.28 7.21 2at1A1 PHE 186 HE2 -0.42 0.03 -0.10 -0.04 7.38 6.85 2at1A1 PHE 186 HZ -0.78 0.05 -0.11 -0.04 7.32 6.44 2at1A1 ILE 187 H 0.14 0.58 0.11 -0.55 8.25 8.53 2at1A1 ILE 187 HA -0.06 0.23 0.85 -0.75 4.18 4.44 2at1A1 ILE 187 HB -0.15 -0.04 0.01 -0.04 1.89 1.67 2at1A1 ILE 187 HG12 0.05 0.20 -0.20 -0.04 1.49 1.50 2at1A1 ILE 187 HG13 0.12 -0.08 -0.57 -0.04 1.21 0.64 2at1A1 ILE 187 HG23 -0.90 -0.00 -0.14 -0.04 0.93 -0.15 2at1A1 ILE 187 HD13 -0.07 -0.02 -0.31 -0.04 0.88 0.44 2at1A1 ALA 188 H 0.05 0.23 0.14 -0.55 8.40 8.28 2at1A1 ALA 188 HA 0.24 0.16 1.05 -0.75 4.34 5.04 2at1A1 ALA 188 HB3 0.07 -0.01 0.01 -0.04 1.41 1.44 2at1A1 PRO 189 HA 0.18 0.17 0.78 -0.51 4.44 5.05 2at1A1 PRO 189 HB2 0.08 -0.11 0.00 -0.04 2.28 2.22 2at1A1 PRO 189 HB3 0.06 0.07 0.14 -0.04 2.02 2.25 2at1A1 PRO 189 HG2 0.02 0.07 0.07 -0.04 2.03 2.15 2at1A1 PRO 189 HG3 0.02 0.07 0.03 -0.04 2.03 2.11 2at1A1 PRO 189 HD2 0.15 0.08 0.19 -0.04 3.68 4.07 2at1A1 PRO 189 HD3 0.40 0.11 0.10 -0.04 3.65 4.21 2at1A1 ASP 190 H 0.08 0.18 0.11 -0.55 8.40 8.22 2at1A1 ASP 190 HA 0.05 0.11 0.37 -0.75 4.63 4.41 2at1A1 ASP 190 HB2 0.04 -0.06 0.16 -0.04 2.71 2.81 2at1A1 ASP 190 HB3 0.03 0.06 -0.02 -0.04 2.70 2.74 2at1A1 ALA 191 H 0.05 0.08 -0.11 -0.55 8.40 7.88 2at1A1 ALA 191 HA 0.02 0.11 0.25 -0.75 4.34 3.96 2at1A1 ALA 191 HB3 0.05 0.01 0.04 -0.04 1.41 1.47 2at1A1 LEU 192 H 0.04 0.17 -0.62 -0.55 8.37 7.42 2at1A1 LEU 192 HA -0.04 0.15 0.72 -0.75 4.35 4.43 2at1A1 LEU 192 HB2 0.08 0.07 0.15 -0.04 1.64 1.90 2at1A1 LEU 192 HB3 0.09 -0.21 0.25 -0.04 1.64 1.72 2at1A1 LEU 192 HG 0.09 -0.07 -0.31 -0.04 1.64 1.31 2at1A1 LEU 192 HD13 0.12 0.01 0.02 -0.04 0.93 1.03 2at1A1 LEU 192 HD23 0.21 0.07 0.01 -0.04 0.89 1.13 2at1A1 ALA 193 H -0.03 0.40 -0.13 -0.55 8.40 8.10 2at1A1 ALA 193 HA -0.02 0.04 0.45 -0.75 4.34 4.05 2at1A1 ALA 193 HB3 -0.02 0.01 0.09 -0.04 1.41 1.46 2at1A1 MET 194 H -0.17 0.08 0.03 -0.55 8.47 7.86 2at1A1 MET 194 HA -0.30 0.13 0.25 -0.75 4.52 3.85 2at1A1 MET 194 HB2 -0.72 -0.02 0.03 -0.04 2.15 1.39 2at1A1 MET 194 HB3 -0.41 -0.03 0.01 -0.04 2.03 1.56 2at1A1 MET 194 HG2 -0.93 -0.00 -0.12 -0.04 2.63 1.53 2at1A1 MET 194 HG3 -0.53 0.10 -0.31 -0.04 2.56 1.78 2at1A1 MET 194 HE3 -0.87 -0.01 -0.11 -0.04 2.10 1.06 2at1A1 PRO 195 HA -0.31 0.02 0.51 -0.51 4.44 4.15 2at1A1 PRO 195 HB2 -1.19 -0.08 0.10 -0.04 2.28 1.07 2at1A1 PRO 195 HB3 -0.74 -0.02 0.11 -0.04 2.02 1.33 2at1A1 PRO 195 HG2 -0.78 0.14 0.14 -0.04 2.03 1.50 2at1A1 PRO 195 HG3 -0.32 0.04 0.13 -0.04 2.03 1.84 2at1A1 PRO 195 HD2 -0.44 0.05 0.16 -0.04 3.68 3.41 2at1A1 PRO 195 HD3 -0.20 0.27 -0.06 -0.04 3.65 3.61 2at1A1 GLU 196 H -0.18 0.18 0.17 -0.55 8.60 8.22 2at1A1 GLU 196 HA -0.16 0.12 0.36 -0.75 4.29 3.86 2at1A1 GLU 196 HB2 -0.06 0.06 0.16 -0.04 2.09 2.22 2at1A1 GLU 196 HB3 -0.03 -0.05 0.14 -0.04 1.99 2.02 2at1A1 GLU 196 HG2 0.01 0.04 -0.00 -0.04 2.34 2.34 2at1A1 GLU 196 HG3 0.00 -0.02 -0.18 -0.04 2.34 2.10 2at1A1 TYR 197 H -0.08 0.10 -0.16 -0.55 8.29 7.60 2at1A1 TYR 197 HA -0.07 0.07 0.25 -0.75 4.56 4.06 2at1A1 TYR 197 HB2 -0.07 0.07 0.07 -0.04 3.06 3.08 2at1A1 TYR 197 HB3 -0.08 -0.00 0.09 -0.04 2.98 2.95 2at1A1 TYR 197 HD2 -0.11 0.01 -0.12 -0.04 7.15 6.88 2at1A1 TYR 197 HE2 -0.16 0.02 -0.02 -0.04 6.85 6.65 2at1A1 ILE 198 H -0.58 0.26 -0.55 -0.55 8.25 6.84 2at1A1 ILE 198 HA -0.11 0.04 0.20 -0.75 4.18 3.56 2at1A1 ILE 198 HB -0.49 0.22 0.03 -0.04 1.89 1.61 2at1A1 ILE 198 HG12 -1.22 -0.17 -0.01 -0.04 1.49 0.05 2at1A1 ILE 198 HG13 -0.64 0.03 0.03 -0.04 1.21 0.59 2at1A1 ILE 198 HG23 -0.30 -0.00 -0.15 -0.04 0.93 0.43 2at1A1 ILE 198 HD13 -0.13 0.01 -0.01 -0.04 0.88 0.72 2at1A1 LEU 199 H -0.31 0.39 -0.14 -0.55 8.37 7.77 2at1A1 LEU 199 HA -0.54 0.05 0.29 -0.75 4.35 3.40 2at1A1 LEU 199 HB2 -0.20 0.07 0.10 -0.04 1.64 1.57 2at1A1 LEU 199 HB3 -0.68 -0.01 0.02 -0.04 1.64 0.93 2at1A1 LEU 199 HG -0.51 0.09 -0.09 -0.04 1.64 1.09 2at1A1 LEU 199 HD13 -0.20 -0.02 -0.06 -0.04 0.93 0.61 2at1A1 LEU 199 HD23 -1.49 -0.02 -0.10 -0.04 0.89 -0.75 2at1A1 ASP 200 H -0.05 0.51 -0.10 -0.55 8.40 8.22 2at1A1 ASP 200 HA 0.08 0.01 0.43 -0.75 4.63 4.40 2at1A1 ASP 200 HB2 0.04 0.17 0.15 -0.04 2.71 3.02 2at1A1 ASP 200 HB3 0.04 -0.01 -0.00 -0.04 2.70 2.69 2at1A1 MET 201 H 0.01 0.47 -0.15 -0.55 8.47 8.25 2at1A1 MET 201 HA 0.04 -0.00 0.39 -0.75 4.52 4.19 2at1A1 MET 201 HB2 0.04 -0.02 0.11 -0.04 2.15 2.24 2at1A1 MET 201 HB3 0.01 0.24 0.13 -0.04 2.03 2.37 2at1A1 MET 201 HG2 0.03 -0.03 0.03 -0.04 2.63 2.62 2at1A1 MET 201 HG3 0.04 -0.08 -0.02 -0.04 2.56 2.45 2at1A1 MET 201 HE3 0.03 0.01 -0.17 -0.04 2.10 1.92 2at1A1 LEU 202 H -0.00 0.29 -0.38 -0.55 8.37 7.73 2at1A1 LEU 202 HA 0.13 0.06 0.54 -0.75 4.35 4.32 2at1A1 LEU 202 HB2 -0.08 0.13 0.25 -0.04 1.64 1.90 2at1A1 LEU 202 HB3 0.31 -0.00 -0.01 -0.04 1.64 1.90 2at1A1 LEU 202 HG -0.03 0.13 -0.04 -0.04 1.64 1.65 2at1A1 LEU 202 HD13 -0.24 -0.06 -0.14 -0.04 0.93 0.44 2at1A1 LEU 202 HD23 0.35 -0.00 -0.08 -0.04 0.89 1.11 2at1A1 ASP 203 H 0.19 0.60 0.05 -0.55 8.40 8.70 2at1A1 ASP 203 HA 0.20 0.03 0.35 -0.75 4.63 4.46 2at1A1 ASP 203 HB2 0.15 0.10 0.30 -0.04 2.71 3.22 2at1A1 ASP 203 HB3 0.13 -0.04 0.06 -0.04 2.70 2.80 2at1A1 GLU 204 H 0.08 0.62 0.03 -0.55 8.60 8.79 2at1A1 GLU 204 HA 0.05 0.00 0.45 -0.75 4.29 4.03 2at1A1 GLU 204 HB2 0.05 0.09 0.15 -0.04 2.09 2.33 2at1A1 GLU 204 HB3 0.03 -0.01 0.04 -0.04 1.99 2.01 2at1A1 GLU 204 HG2 0.03 -0.03 0.05 -0.04 2.34 2.36 2at1A1 GLU 204 HG3 0.05 -0.02 0.06 -0.04 2.34 2.39 2at1A1 LYS 205 H 0.07 0.40 -0.23 -0.55 8.42 8.11 2at1A1 LYS 205 HA 0.03 0.07 0.57 -0.75 4.32 4.24 2at1A1 LYS 205 HB2 0.07 0.02 0.16 -0.04 1.87 2.07 2at1A1 LYS 205 HB3 0.04 -0.04 0.20 -0.04 1.79 1.95 2at1A1 LYS 205 HG2 0.03 -0.08 -0.00 -0.04 1.46 1.36 2at1A1 LYS 205 HG3 0.05 0.11 0.12 -0.04 1.46 1.69 2at1A1 LYS 205 HD2 0.05 0.17 0.16 -0.04 1.69 2.03 2at1A1 LYS 205 HD3 0.02 -0.04 0.12 -0.04 1.68 1.74 2at1A1 LYS 205 HE2 0.01 -0.08 0.05 -0.04 2.99 2.93 2at1A1 LYS 205 HE3 0.02 -0.08 0.04 -0.04 2.99 2.93 2at1A1 GLY 206 H 0.07 0.34 -0.85 -0.55 8.43 7.45 2at1A1 GLY 206 HA2 0.06 0.02 0.34 -0.51 4.01 3.91 2at1A1 GLY 206 HA3 0.03 -0.07 0.36 -0.51 4.01 3.82 2at1A1 ILE 207 H 0.13 0.58 -0.09 -0.55 8.25 8.32 2at1A1 ILE 207 HA 0.02 0.07 0.58 -0.75 4.18 4.10 2at1A1 ILE 207 HB 0.25 -0.14 0.00 -0.04 1.89 1.96 2at1A1 ILE 207 HG12 0.10 0.07 -0.04 -0.04 1.49 1.58 2at1A1 ILE 207 HG13 0.16 -0.07 0.06 -0.04 1.21 1.32 2at1A1 ILE 207 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2at1A1 ILE 207 HD13 0.05 0.03 0.02 -0.04 0.88 0.93 2at1A1 ALA 208 H -0.05 0.20 0.18 -0.55 8.40 8.19 2at1A1 ALA 208 HA -0.08 0.11 0.72 -0.75 4.34 4.35 2at1A1 ALA 208 HB3 -0.11 0.01 0.12 -0.04 1.41 1.39 2at1A1 TRP 209 H -0.13 0.25 0.18 -0.55 7.97 7.72 2at1A1 TRP 209 HA -0.23 0.25 0.95 -0.75 4.62 4.83 2at1A1 TRP 209 HB2 -0.18 -0.08 -0.05 -0.04 3.23 2.88 2at1A1 TRP 209 HB3 0.06 0.01 -0.10 -0.04 3.23 3.16 2at1A1 TRP 209 HD1 0.06 0.20 -0.12 -0.04 7.22 7.31 2at1A1 TRP 209 HE1 0.04 0.04 -0.01 -0.04 10.20 10.24 2at1A1 TRP 209 HE3 0.06 -0.02 -0.31 -0.04 7.59 7.28 2at1A1 TRP 209 HZ2 0.03 0.01 -0.04 -0.04 7.44 7.39 2at1A1 TRP 209 HZ3 0.07 -0.06 -0.06 -0.04 7.13 7.04 2at1A1 TRP 209 HH2 0.03 -0.02 -0.04 -0.04 7.19 7.12 2at1A1 SER 210 H 0.04 0.35 0.15 -0.55 8.46 8.46 2at1A1 SER 210 HA -0.08 0.04 0.70 -0.75 4.49 4.41 2at1A1 SER 210 HB2 -0.05 0.01 0.08 -0.04 3.95 3.95 2at1A1 SER 210 HB3 -0.06 0.08 -0.15 -0.04 3.93 3.75 2at1A1 LEU 211 H 0.06 0.07 0.13 -0.55 8.37 8.09 2at1A1 LEU 211 HA 0.20 0.23 0.70 -0.75 4.35 4.72 2at1A1 LEU 211 HB2 0.04 -0.02 0.10 -0.04 1.64 1.72 2at1A1 LEU 211 HB3 0.11 -0.01 0.20 -0.04 1.64 1.90 2at1A1 LEU 211 HG 0.26 0.00 0.08 -0.04 1.64 1.94 2at1A1 LEU 211 HD13 0.17 -0.00 0.01 -0.04 0.93 1.06 2at1A1 LEU 211 HD23 0.43 -0.02 -0.07 -0.04 0.89 1.19 2at1A1 HIS 212 H 0.08 0.33 0.26 -0.55 8.41 8.54 2at1A1 HIS 212 HA 0.05 0.12 0.50 -0.75 4.63 4.56 2at1A1 HIS 212 HB2 0.03 -0.08 -0.17 -0.04 3.26 3.01 2at1A1 HIS 212 HB3 0.01 -0.09 -0.08 -0.04 3.20 3.00 2at1A1 HIS 212 HD2 0.23 -0.14 -0.16 -0.04 6.97 6.86 2at1A1 HIS 212 HE1 0.14 -0.01 -0.04 -0.04 7.75 7.79 2at1A1 SER 213 H 0.08 0.20 0.08 -0.55 8.46 8.27 2at1A1 SER 213 HA 0.08 0.19 0.63 -0.75 4.49 4.64 2at1A1 SER 213 HB2 0.09 0.02 0.07 -0.04 3.95 4.09 2at1A1 SER 213 HB3 0.14 0.01 0.17 -0.04 3.93 4.20 2at1A1 SER 214 H 0.07 0.27 -0.41 -0.55 8.46 7.84 2at1A1 SER 214 HA 0.10 0.12 0.64 -0.75 4.49 4.60 2at1A1 SER 214 HB2 0.09 0.23 -0.06 -0.04 3.95 4.17 2at1A1 SER 214 HB3 0.07 -0.01 -0.18 -0.04 3.93 3.77 2at1A1 ILE 215 H 0.06 0.21 0.08 -0.55 8.25 8.05 2at1A1 ILE 215 HA -0.05 0.14 0.40 -0.75 4.18 3.92 2at1A1 ILE 215 HB 0.05 -0.04 0.12 -0.04 1.89 1.97 2at1A1 ILE 215 HG12 0.10 -0.04 0.03 -0.04 1.49 1.54 2at1A1 ILE 215 HG13 0.08 0.05 -0.06 -0.04 1.21 1.24 2at1A1 ILE 215 HG23 -0.01 0.03 -0.14 -0.04 0.93 0.77 2at1A1 ILE 215 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 2at1A1 GLU 216 H 0.04 0.10 -0.05 -0.55 8.60 8.14 2at1A1 GLU 216 HA -0.01 0.11 0.24 -0.75 4.29 3.88 2at1A1 GLU 216 HB2 0.04 -0.01 0.01 -0.04 2.09 2.09 2at1A1 GLU 216 HB3 0.04 0.09 0.04 -0.04 1.99 2.13 2at1A1 GLU 216 HG2 0.08 0.07 0.03 -0.04 2.34 2.48 2at1A1 GLU 216 HG3 0.08 0.01 0.07 -0.04 2.34 2.45 2at1A1 GLU 217 H 0.00 0.01 -0.59 -0.55 8.60 7.48 2at1A1 GLU 217 HA -0.01 0.07 0.21 -0.75 4.29 3.80 2at1A1 GLU 217 HB2 0.05 0.12 -0.10 -0.04 2.09 2.12 2at1A1 GLU 217 HB3 0.09 0.04 0.01 -0.04 1.99 2.09 2at1A1 GLU 217 HG2 0.06 0.05 -0.03 -0.04 2.34 2.38 2at1A1 GLU 217 HG3 0.05 -0.13 -0.06 -0.04 2.34 2.16 2at1A1 VAL 218 H -0.15 0.48 -0.17 -0.55 8.24 7.86 2at1A1 VAL 218 HA -0.37 0.28 1.10 -0.75 4.13 4.39 2at1A1 VAL 218 HB -0.74 -0.03 0.00 -0.04 2.12 1.32 2at1A1 VAL 218 HG13 -0.75 -0.00 -0.14 -0.04 0.97 0.04 2at1A1 VAL 218 HG23 -0.21 -0.00 -0.07 -0.04 0.95 0.63 2at1A1 MET 219 H -0.14 0.42 -0.01 -0.55 8.47 8.20 2at1A1 MET 219 HA -0.15 -0.05 0.15 -0.75 4.52 3.71 2at1A1 MET 219 HB2 -0.09 -0.12 -0.07 -0.04 2.15 1.83 2at1A1 MET 219 HB3 -0.14 0.05 0.12 -0.04 2.03 2.03 2at1A1 MET 219 HG2 -0.13 0.06 -0.15 -0.04 2.63 2.37 2at1A1 MET 219 HG3 -0.14 0.19 -0.31 -0.04 2.56 2.26 2at1A1 MET 219 HE3 -0.13 0.00 -0.14 -0.04 2.10 1.79 2at1A1 ALA 220 H -0.15 0.08 -0.13 -0.55 8.40 7.66 2at1A1 ALA 220 HA -0.14 0.09 0.41 -0.75 4.34 3.95 2at1A1 ALA 220 HB3 -0.12 -0.01 0.06 -0.04 1.41 1.30 2at1A1 GLU 221 H -0.23 0.25 -0.13 -0.55 8.60 7.94 2at1A1 GLU 221 HA -0.26 0.07 0.59 -0.75 4.29 3.94 2at1A1 GLU 221 HB2 -0.23 -0.06 0.05 -0.04 2.09 1.82 2at1A1 GLU 221 HB3 -0.36 0.11 0.12 -0.04 1.99 1.82 2at1A1 GLU 221 HG2 -0.46 -0.04 -0.09 -0.04 2.34 1.71 2at1A1 GLU 221 HG3 -0.60 -0.00 -0.20 -0.04 2.34 1.49 2at1A1 VAL 222 H -0.24 0.26 -0.21 -0.55 8.24 7.50 2at1A1 VAL 222 HA -0.09 0.10 0.43 -0.75 4.13 3.81 2at1A1 VAL 222 HB -0.04 -0.04 -0.02 -0.04 2.12 1.98 2at1A1 VAL 222 HG13 -0.37 0.00 -0.16 -0.04 0.97 0.39 2at1A1 VAL 222 HG23 -0.15 0.02 -0.22 -0.04 0.95 0.57 2at1A1 ASP 223 H 0.05 0.46 0.35 -0.55 8.40 8.71 2at1A1 ASP 223 HA -0.04 0.21 1.00 -0.75 4.63 5.04 2at1A1 ASP 223 HB2 0.02 -0.02 0.07 -0.04 2.71 2.74 2at1A1 ASP 223 HB3 -0.02 0.04 0.06 -0.04 2.70 2.74 2at1A1 ILE 224 H 0.05 0.31 0.30 -0.55 8.25 8.36 2at1A1 ILE 224 HA 0.04 0.38 0.91 -0.75 4.18 4.76 2at1A1 ILE 224 HB 0.10 -0.08 0.11 -0.04 1.89 1.98 2at1A1 ILE 224 HG12 0.02 -0.03 -0.26 -0.04 1.49 1.17 2at1A1 ILE 224 HG13 0.05 -0.03 -0.08 -0.04 1.21 1.10 2at1A1 ILE 224 HG23 0.17 -0.02 -0.20 -0.04 0.93 0.84 2at1A1 ILE 224 HD13 -0.00 0.04 0.01 -0.04 0.88 0.89 2at1A1 LEU 225 H 0.05 0.78 0.25 -0.55 8.37 8.91 2at1A1 LEU 225 HA 0.07 0.13 0.77 -0.75 4.35 4.56 2at1A1 LEU 225 HB2 -0.02 0.06 -0.08 -0.04 1.64 1.56 2at1A1 LEU 225 HB3 0.03 -0.02 0.17 -0.04 1.64 1.78 2at1A1 LEU 225 HG 0.03 -0.07 -0.11 -0.04 1.64 1.46 2at1A1 LEU 225 HD13 0.00 0.01 -0.07 -0.04 0.93 0.84 2at1A1 LEU 225 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.71 2at1A1 TYR 226 H 0.21 0.68 0.15 -0.55 8.29 8.79 2at1A1 TYR 226 HA 0.05 0.09 0.84 -0.75 4.56 4.79 2at1A1 TYR 226 HB2 0.08 0.02 -0.12 -0.04 3.06 2.99 2at1A1 TYR 226 HB3 0.07 -0.00 0.08 -0.04 2.98 3.09 2at1A1 TYR 226 HD2 0.04 0.00 -0.25 -0.04 7.15 6.90 2at1A1 TYR 226 HE2 0.04 -0.05 -0.18 -0.04 6.85 6.63 2at1A1 MET 227 H -0.16 0.79 0.28 -0.55 8.47 8.83 2at1A1 MET 227 HA -0.04 0.14 0.89 -0.75 4.52 4.75 2at1A1 MET 227 HB2 -0.24 0.06 0.10 -0.04 2.15 2.03 2at1A1 MET 227 HB3 -0.16 -0.05 -0.04 -0.04 2.03 1.74 2at1A1 MET 227 HG2 0.01 0.04 -0.20 -0.04 2.63 2.43 2at1A1 MET 227 HG3 0.01 -0.03 -0.07 -0.04 2.56 2.43 2at1A1 MET 227 HE3 0.06 -0.03 -0.09 -0.04 2.10 2.00 2at1A1 THR 228 H -0.08 0.40 0.29 -0.55 8.28 8.34 2at1A1 THR 228 HA -0.31 0.16 1.07 -0.75 4.39 4.55 2at1A1 THR 228 HB 0.04 0.02 0.09 -0.04 4.32 4.42 2at1A1 THR 228 HG23 0.14 0.02 -0.24 -0.04 1.22 1.09 2at1A1 ARG 229 H 0.13 0.17 0.15 -0.55 8.46 8.36 2at1A1 ARG 229 HA 0.10 -0.01 0.79 -0.75 4.34 4.47 2at1A1 ARG 229 HB2 0.16 0.30 0.17 -0.04 1.90 2.48 2at1A1 ARG 229 HB3 0.10 -0.03 0.06 -0.04 1.80 1.90 2at1A1 ARG 229 HG2 0.04 0.19 -0.20 -0.04 1.67 1.65 2at1A1 ARG 229 HG3 0.04 -0.16 -0.04 -0.04 1.67 1.47 2at1A1 ARG 229 HD2 0.01 -0.04 -0.09 -0.04 3.22 3.06 2at1A1 ARG 229 HD3 0.02 0.15 -0.10 -0.04 3.22 3.26 2at1A1 VAL 230 H 0.05 0.11 0.12 -0.55 8.24 7.97 2at1A1 VAL 230 HA 0.07 -0.01 0.45 -0.75 4.13 3.88 2at1A1 VAL 230 HB 0.02 0.02 0.12 -0.04 2.12 2.23 2at1A1 VAL 230 HG13 0.03 0.00 -0.12 -0.04 0.97 0.85 2at1A1 VAL 230 HG23 0.04 0.00 -0.14 -0.04 0.95 0.81 2at1A1 GLN 231 H 0.07 0.13 0.10 -0.55 8.47 8.22 2at1A1 GLN 231 HA -0.00 0.11 0.44 -0.75 4.36 4.15 2at1A1 GLN 231 HB2 -0.04 -0.03 0.14 -0.04 2.15 2.17 2at1A1 GLN 231 HB3 -0.08 -0.00 0.10 -0.04 2.02 1.99 2at1A1 GLN 231 HG2 0.08 -0.00 -0.02 -0.04 2.40 2.42 2at1A1 GLN 231 HG3 0.07 0.19 -0.13 -0.04 2.39 2.48 2at1A1 GLN 231 HE21 0.04 -0.02 -0.11 -0.04 6.97 6.85 2at1A1 GLN 231 HE22 0.05 0.40 -0.18 -0.04 7.69 7.91 2at1A1 LYS 232 H -0.02 0.67 0.05 -0.55 8.42 8.57 2at1A1 LYS 232 HA -0.05 0.05 0.29 -0.75 4.32 3.85 2at1A1 LYS 232 HB2 -0.04 0.08 0.14 -0.04 1.87 2.00 2at1A1 LYS 232 HB3 -0.04 -0.06 0.18 -0.04 1.79 1.83 2at1A1 LYS 232 HG2 -0.07 0.03 -0.11 -0.04 1.46 1.27 2at1A1 LYS 232 HG3 -0.12 0.02 0.01 -0.04 1.46 1.33 2at1A1 LYS 232 HD2 -0.06 0.03 -0.01 -0.04 1.69 1.61 2at1A1 LYS 232 HD3 -0.05 0.00 0.03 -0.04 1.68 1.62 2at1A1 LYS 232 HE2 -0.03 0.01 0.01 -0.04 2.99 2.95 2at1A1 LYS 232 HE3 -0.03 -0.01 0.05 -0.04 2.99 2.96 2at1A1 GLU 233 H -0.04 0.06 -0.20 -0.55 8.60 7.87 2at1A1 GLU 233 HA -0.02 0.08 0.17 -0.75 4.29 3.77 2at1A1 GLU 233 HB2 -0.04 0.00 -0.16 -0.04 2.09 1.85 2at1A1 GLU 233 HB3 -0.02 0.04 0.08 -0.04 1.99 2.05 2at1A1 GLU 233 HG2 -0.01 0.01 0.02 -0.04 2.34 2.31 2at1A1 GLU 233 HG3 -0.02 0.01 0.04 -0.04 2.34 2.32 2at1A1 ARG 234 H -0.17 0.57 -0.21 -0.55 8.46 8.10 2at1A1 ARG 234 HA -0.14 0.18 0.90 -0.75 4.34 4.53 2at1A1 ARG 234 HB2 -0.85 -0.02 0.03 -0.04 1.90 1.02 2at1A1 ARG 234 HB3 -0.37 -0.04 0.10 -0.04 1.80 1.46 2at1A1 ARG 234 HG2 -0.10 0.03 -0.30 -0.04 1.67 1.25 2at1A1 ARG 234 HG3 -0.15 -0.03 -0.05 -0.04 1.67 1.39 2at1A1 ARG 234 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.13 2at1A1 ARG 234 HD3 -0.03 -0.03 -0.07 -0.04 3.22 3.06 2at1A1 LEU 235 H -0.09 0.33 -0.03 -0.55 8.37 8.04 2at1A1 LEU 235 HA -0.00 -0.09 0.34 -0.75 4.35 3.84 2at1A1 LEU 235 HB2 0.38 0.10 0.02 -0.04 1.64 2.10 2at1A1 LEU 235 HB3 0.31 -0.01 -0.08 -0.04 1.64 1.81 2at1A1 LEU 235 HG -0.01 0.08 -0.11 -0.04 1.64 1.56 2at1A1 LEU 235 HD13 0.06 0.00 -0.15 -0.04 0.93 0.80 2at1A1 LEU 235 HD23 0.18 -0.03 -0.07 -0.04 0.89 0.93 2at1A1 ASP 236 H 0.11 0.03 0.20 -0.55 8.40 8.19 2at1A1 ASP 236 HA -0.07 0.24 0.70 -0.75 4.63 4.75 2at1A1 ASP 236 HB2 0.05 0.09 0.18 -0.04 2.71 2.99 2at1A1 ASP 236 HB3 -0.00 -0.18 0.09 -0.04 2.70 2.57 2at1A1 PRO 237 HA -1.68 0.09 0.38 -0.51 4.44 2.72 2at1A1 PRO 237 HB2 -0.22 -0.00 0.11 -0.04 2.28 2.13 2at1A1 PRO 237 HB3 -0.31 0.05 0.09 -0.04 2.02 1.80 2at1A1 PRO 237 HG2 -0.16 0.06 0.07 -0.04 2.03 1.96 2at1A1 PRO 237 HG3 -0.46 0.09 0.01 -0.04 2.03 1.64 2at1A1 PRO 237 HD2 -0.16 0.07 0.23 -0.04 3.68 3.78 2at1A1 PRO 237 HD3 -0.19 0.26 0.23 -0.04 3.65 3.91 2at1A1 SER 238 H -0.14 0.11 -0.23 -0.55 8.46 7.65 2at1A1 SER 238 HA -0.05 0.10 0.43 -0.75 4.49 4.22 2at1A1 SER 238 HB2 -0.01 0.03 0.05 -0.04 3.95 3.98 2at1A1 SER 238 HB3 -0.04 0.03 0.09 -0.04 3.93 3.97 2at1A1 GLU 239 H -0.05 0.41 -0.38 -0.55 8.60 8.04 2at1A1 GLU 239 HA 0.07 0.07 0.41 -0.75 4.29 4.09 2at1A1 GLU 239 HB2 0.14 0.10 0.13 -0.04 2.09 2.42 2at1A1 GLU 239 HB3 0.15 -0.03 0.10 -0.04 1.99 2.17 2at1A1 GLU 239 HG2 0.07 0.02 -0.05 -0.04 2.34 2.35 2at1A1 GLU 239 HG3 0.05 -0.11 -0.02 -0.04 2.34 2.21 2at1A1 TYR 240 H 0.12 0.52 -0.47 -0.55 8.29 7.90 2at1A1 TYR 240 HA 0.01 -0.00 -0.04 -0.75 4.56 3.77 2at1A1 TYR 240 HB2 0.01 0.17 0.08 -0.04 3.06 3.28 2at1A1 TYR 240 HB3 0.00 -0.05 0.07 -0.04 2.98 2.96 2at1A1 TYR 240 HD2 0.01 -0.07 -0.17 -0.04 7.15 6.88 2at1A1 TYR 240 HE2 -0.01 0.01 -0.16 -0.04 6.85 6.65 2at1A1 ALA 241 H 0.11 0.20 -0.54 -0.55 8.40 7.62 2at1A1 ALA 241 HA 0.05 0.04 0.41 -0.75 4.34 4.09 2at1A1 ALA 241 HB3 0.04 -0.01 0.04 -0.04 1.41 1.45 2at1A1 ASN 242 H 0.08 0.59 -0.18 -0.55 8.53 8.47 2at1A1 ASN 242 HA 0.00 0.08 0.82 -0.75 4.76 4.91 2at1A1 ASN 242 HB2 0.00 -0.02 0.10 -0.04 2.88 2.92 2at1A1 ASN 242 HB3 0.01 0.07 -0.06 -0.04 2.79 2.77 2at1A1 ASN 242 HD21 0.08 -0.10 0.02 -0.04 7.03 6.99 2at1A1 ASN 242 HD22 0.08 0.22 0.14 -0.04 7.74 8.14 2at1A1 VAL 243 H -0.01 0.21 -0.07 -0.55 8.24 7.82 2at1A1 VAL 243 HA -0.02 0.03 0.54 -0.75 4.13 3.93 2at1A1 VAL 243 HB -0.07 0.06 0.02 -0.04 2.12 2.10 2at1A1 VAL 243 HG13 -0.12 -0.02 -0.06 -0.04 0.97 0.73 2at1A1 VAL 243 HG23 -0.15 0.01 -0.14 -0.04 0.95 0.62 2at1A1 LYS 244 H -0.03 0.10 0.06 -0.55 8.42 8.00 2at1A1 LYS 244 HA -0.03 0.05 0.75 -0.75 4.32 4.34 2at1A1 LYS 244 HB2 -0.03 0.03 0.06 -0.04 1.87 1.88 2at1A1 LYS 244 HB3 -0.03 0.09 -0.01 -0.04 1.79 1.80 2at1A1 LYS 244 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.38 2at1A1 LYS 244 HG3 -0.03 -0.05 -0.08 -0.04 1.46 1.26 2at1A1 LYS 244 HD2 -0.02 0.04 0.00 -0.04 1.69 1.67 2at1A1 LYS 244 HD3 -0.02 0.00 0.00 -0.04 1.68 1.62 2at1A1 LYS 244 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2at1A1 LYS 244 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2at1A1 ALA 245 H -0.02 0.04 0.06 -0.55 8.40 7.93 2at1A1 ALA 245 HA -0.03 0.00 0.39 -0.75 4.34 3.95 2at1A1 ALA 245 HB3 0.01 0.04 -0.01 -0.04 1.41 1.41 2at1A1 GLN 246 H -0.21 0.11 0.13 -0.55 8.47 7.96 2at1A1 GLN 246 HA -0.26 0.11 0.52 -0.75 4.36 3.98 2at1A1 GLN 246 HB2 -0.79 -0.07 0.14 -0.04 2.15 1.39 2at1A1 GLN 246 HB3 -1.38 0.03 -0.06 -0.04 2.02 0.57 2at1A1 GLN 246 HG2 -0.25 -0.02 0.03 -0.04 2.40 2.11 2at1A1 GLN 246 HG3 -0.22 0.04 0.07 -0.04 2.39 2.23 2at1A1 GLN 246 HE21 -0.02 -0.01 0.02 -0.04 6.97 6.93 2at1A1 GLN 246 HE22 -0.04 -0.02 0.04 -0.04 7.69 7.64 2at1A1 PHE 247 H -0.59 0.06 -0.04 -0.55 8.34 7.22 2at1A1 PHE 247 HA 0.03 0.17 0.49 -0.75 4.62 4.56 2at1A1 PHE 247 HB2 0.04 -0.01 0.06 -0.04 3.15 3.20 2at1A1 PHE 247 HB3 0.04 -0.02 -0.01 -0.04 3.06 3.03 2at1A1 PHE 247 HD2 0.05 -0.00 -0.04 -0.04 7.28 7.24 2at1A1 PHE 247 HE2 0.05 0.04 -0.10 -0.04 7.38 7.33 2at1A1 PHE 247 HZ 0.05 0.13 -0.44 -0.04 7.32 7.02 2at1A1 VAL 248 H 0.05 0.26 0.18 -0.55 8.24 8.18 2at1A1 VAL 248 HA 0.06 0.16 0.82 -0.75 4.13 4.41 2at1A1 VAL 248 HB 0.02 0.01 0.06 -0.04 2.12 2.17 2at1A1 VAL 248 HG13 0.03 -0.01 -0.22 -0.04 0.97 0.73 2at1A1 VAL 248 HG23 0.00 0.01 -0.27 -0.04 0.95 0.65 2at1A1 LEU 249 H 0.06 0.64 0.21 -0.55 8.37 8.73 2at1A1 LEU 249 HA 0.07 0.11 0.88 -0.75 4.35 4.66 2at1A1 LEU 249 HB2 0.07 -0.00 -0.09 -0.04 1.64 1.58 2at1A1 LEU 249 HB3 0.07 0.00 0.25 -0.04 1.64 1.92 2at1A1 LEU 249 HG 0.07 0.07 -0.19 -0.04 1.64 1.54 2at1A1 LEU 249 HD13 0.05 0.00 -0.08 -0.04 0.93 0.86 2at1A1 LEU 249 HD23 0.08 -0.00 -0.09 -0.04 0.89 0.83 2at1A1 ARG 250 H 0.06 0.19 0.19 -0.55 8.46 8.35 2at1A1 ARG 250 HA 0.06 0.13 0.92 -0.75 4.34 4.70 2at1A1 ARG 250 HB2 0.04 -0.00 0.08 -0.04 1.90 1.98 2at1A1 ARG 250 HB3 0.04 -0.05 0.14 -0.04 1.80 1.89 2at1A1 ARG 250 HG2 0.04 -0.00 -0.14 -0.04 1.67 1.52 2at1A1 ARG 250 HG3 0.04 0.08 -0.05 -0.04 1.67 1.70 2at1A1 ARG 250 HD2 0.02 0.08 -0.01 -0.04 3.22 3.27 2at1A1 ARG 250 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22 2at1A1 ALA 251 H 0.06 0.12 0.09 -0.55 8.40 8.12 2at1A1 ALA 251 HA 0.09 0.12 0.21 -0.75 4.34 4.01 2at1A1 ALA 251 HB3 0.06 0.04 -0.09 -0.04 1.41 1.38 2at1A1 SER 252 H 0.05 0.02 -0.23 -0.55 8.46 7.75 2at1A1 SER 252 HA 0.04 0.13 0.38 -0.75 4.49 4.29 2at1A1 SER 252 HB2 -0.01 0.08 -0.00 -0.04 3.95 3.97 2at1A1 SER 252 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 2at1A1 ASP 253 H 0.09 0.26 -0.31 -0.55 8.40 7.89 2at1A1 ASP 253 HA 0.25 0.05 0.16 -0.75 4.63 4.33 2at1A1 ASP 253 HB2 0.08 0.11 0.02 -0.04 2.71 2.88 2at1A1 ASP 253 HB3 0.08 -0.05 0.05 -0.04 2.70 2.75 2at1A1 LEU 254 H 0.11 0.28 -0.43 -0.55 8.37 7.78 2at1A1 LEU 254 HA 0.02 0.05 0.04 -0.75 4.35 3.71 2at1A1 LEU 254 HB2 0.16 0.15 0.01 -0.04 1.64 1.92 2at1A1 LEU 254 HB3 0.29 0.07 0.02 -0.04 1.64 1.98 2at1A1 LEU 254 HG 0.11 -0.08 -0.06 -0.04 1.64 1.57 2at1A1 LEU 254 HD13 0.26 -0.01 -0.04 -0.04 0.93 1.11 2at1A1 LEU 254 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.65 2at1A1 HIS 255 H 0.27 0.40 -0.66 -0.55 8.41 7.87 2at1A1 HIS 255 HA 0.04 0.00 0.29 -0.75 4.63 4.20 2at1A1 HIS 255 HB2 0.02 -0.05 0.08 -0.04 3.26 3.26 2at1A1 HIS 255 HB3 0.02 0.11 0.17 -0.04 3.20 3.46 2at1A1 HIS 255 HD2 0.02 0.02 0.08 -0.04 6.97 7.03 2at1A1 HIS 255 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.69 2at1A1 ASN 256 H -0.75 0.19 -0.22 -0.55 8.53 7.21 2at1A1 ASN 256 HA -0.15 0.15 0.31 -0.75 4.76 4.31 2at1A1 ASN 256 HB2 -0.21 0.00 0.09 -0.04 2.88 2.72 2at1A1 ASN 256 HB3 -0.46 -0.03 -0.00 -0.04 2.79 2.26 2at1A1 ASN 256 HD21 -0.15 0.01 0.09 -0.04 7.03 6.93 2at1A1 ASN 256 HD22 -0.16 -0.00 0.08 -0.04 7.74 7.61 2at1A1 ALA 257 H -0.02 0.56 -0.03 -0.55 8.40 8.36 2at1A1 ALA 257 HA -0.11 0.14 0.97 -0.75 4.34 4.59 2at1A1 ALA 257 HB3 -0.12 0.01 -0.22 -0.04 1.41 1.04 2at1A1 LYS 258 H -0.09 0.28 0.15 -0.55 8.42 8.20 2at1A1 LYS 258 HA -0.03 -0.04 0.37 -0.75 4.32 3.87 2at1A1 LYS 258 HB2 -0.09 0.19 0.23 -0.04 1.87 2.15 2at1A1 LYS 258 HB3 -0.06 -0.16 0.19 -0.04 1.79 1.71 2at1A1 LYS 258 HG2 -0.05 -0.11 0.05 -0.04 1.46 1.31 2at1A1 LYS 258 HG3 -0.06 -0.04 0.11 -0.04 1.46 1.44 2at1A1 LYS 258 HD2 -0.11 0.32 0.05 -0.04 1.69 1.91 2at1A1 LYS 258 HD3 -0.09 0.37 -0.03 -0.04 1.68 1.88 2at1A1 LYS 258 HE2 -0.04 -0.10 -0.00 -0.04 2.99 2.80 2at1A1 LYS 258 HE3 -0.07 -0.06 0.03 -0.04 2.99 2.85 2at1A1 ALA 259 H 0.01 0.11 0.20 -0.55 8.40 8.17 2at1A1 ALA 259 HA 0.15 0.15 0.42 -0.75 4.34 4.31 2at1A1 ALA 259 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 2at1A1 ASN 260 H -0.01 -0.05 -0.46 -0.55 8.53 7.46 2at1A1 ASN 260 HA -0.04 0.19 0.87 -0.75 4.76 5.02 2at1A1 ASN 260 HB2 -0.07 0.04 0.04 -0.04 2.88 2.86 2at1A1 ASN 260 HB3 -0.04 -0.05 0.03 -0.04 2.79 2.69 2at1A1 ASN 260 HD21 -0.04 -0.00 -0.01 -0.04 7.03 6.94 2at1A1 ASN 260 HD22 -0.05 -0.00 -0.12 -0.04 7.74 7.52 2at1A1 MET 261 H -0.03 0.34 -0.04 -0.55 8.47 8.20 2at1A1 MET 261 HA -0.07 0.25 0.62 -0.75 4.52 4.57 2at1A1 MET 261 HB2 -0.12 0.05 0.10 -0.04 2.15 2.14 2at1A1 MET 261 HB3 -0.29 0.07 0.00 -0.04 2.03 1.77 2at1A1 MET 261 HG2 -0.09 0.00 -0.49 -0.04 2.63 2.01 2at1A1 MET 261 HG3 -0.16 -0.04 -0.31 -0.04 2.56 2.01 2at1A1 MET 261 HE3 -0.71 -0.00 -0.22 -0.04 2.10 1.12 2at1A1 LYS 262 H -0.06 0.58 0.35 -0.55 8.42 8.74 2at1A1 LYS 262 HA 0.04 0.34 0.86 -0.75 4.32 4.80 2at1A1 LYS 262 HB2 -0.07 -0.05 0.13 -0.04 1.87 1.84 2at1A1 LYS 262 HB3 -0.00 -0.09 -0.07 -0.04 1.79 1.58 2at1A1 LYS 262 HG2 -0.27 0.20 -0.10 -0.04 1.46 1.24 2at1A1 LYS 262 HG3 -0.62 -0.08 -0.03 -0.04 1.46 0.69 2at1A1 LYS 262 HD2 -0.26 -0.10 -0.08 -0.04 1.69 1.20 2at1A1 LYS 262 HD3 -0.04 0.14 0.02 -0.04 1.68 1.76 2at1A1 LYS 262 HE2 -0.28 0.10 -0.17 -0.04 2.99 2.60 2at1A1 LYS 262 HE3 -0.95 -0.09 -0.05 -0.04 2.99 1.85 2at1A1 VAL 263 H 0.13 0.63 0.20 -0.55 8.24 8.65 2at1A1 VAL 263 HA 0.09 0.18 0.79 -0.75 4.13 4.44 2at1A1 VAL 263 HB 0.21 -0.10 0.07 -0.04 2.12 2.25 2at1A1 VAL 263 HG13 0.22 -0.03 -0.15 -0.04 0.97 0.97 2at1A1 VAL 263 HG23 0.08 0.01 -0.14 -0.04 0.95 0.85 2at1A1 LEU 264 H 0.10 0.75 0.41 -0.55 8.37 9.08 2at1A1 LEU 264 HA 0.19 0.11 0.79 -0.75 4.35 4.69 2at1A1 LEU 264 HB2 0.13 -0.04 -0.00 -0.04 1.64 1.69 2at1A1 LEU 264 HB3 0.03 -0.04 -0.02 -0.04 1.64 1.57 2at1A1 LEU 264 HG 0.17 0.06 -0.25 -0.04 1.64 1.58 2at1A1 LEU 264 HD13 0.28 0.00 -0.11 -0.04 0.93 1.06 2at1A1 LEU 264 HD23 0.26 0.04 -0.24 -0.04 0.89 0.90 2at1A1 HIS 265 H 0.01 0.29 0.08 -0.55 8.41 8.24 2at1A1 HIS 265 HA -0.40 0.40 0.69 -0.75 4.63 4.56 2at1A1 HIS 265 HB2 -0.25 0.06 -0.29 -0.04 3.26 2.75 2at1A1 HIS 265 HB3 -0.28 -0.07 -0.07 -0.04 3.20 2.74 2at1A1 HIS 265 HD2 -0.25 -0.02 -0.16 -0.04 6.97 6.49 2at1A1 HIS 265 HE1 -0.05 -0.01 -0.06 -0.04 7.75 7.58 2at1A1 PRO 266 HA 0.10 0.09 0.43 -0.51 4.44 4.54 2at1A1 PRO 266 HB2 0.16 0.14 -0.01 -0.04 2.28 2.53 2at1A1 PRO 266 HB3 0.20 -0.03 0.08 -0.04 2.02 2.23 2at1A1 PRO 266 HG2 0.09 -0.05 0.13 -0.04 2.03 2.16 2at1A1 PRO 266 HG3 0.18 -0.05 0.03 -0.04 2.03 2.14 2at1A1 PRO 266 HD2 -0.55 0.57 0.27 -0.04 3.68 3.93 2at1A1 PRO 266 HD3 -0.76 0.08 -0.02 -0.04 3.65 2.91 2at1A1 LEU 267 H 0.43 0.02 -0.30 -0.55 8.37 7.97 2at1A1 LEU 267 HA -0.41 -0.07 -0.23 -0.75 4.35 2.89 2at1A1 LEU 267 HB2 0.01 0.18 0.16 -0.04 1.64 1.96 2at1A1 LEU 267 HB3 -0.07 -0.08 0.07 -0.04 1.64 1.53 2at1A1 LEU 267 HG -0.05 0.27 -0.40 -0.04 1.64 1.42 2at1A1 LEU 267 HD13 0.12 -0.01 -0.11 -0.04 0.93 0.89 2at1A1 LEU 267 HD23 -0.64 -0.04 -0.13 -0.04 0.89 0.04 2at1A1 PRO 268 HA -0.10 -0.02 0.39 -0.51 4.44 4.20 2at1A1 PRO 268 HB2 -0.02 0.01 -0.02 -0.04 2.28 2.21 2at1A1 PRO 268 HB3 -0.03 0.10 0.11 -0.04 2.02 2.16 2at1A1 PRO 268 HG2 -0.00 0.03 0.07 -0.04 2.03 2.09 2at1A1 PRO 268 HG3 -0.00 0.00 0.06 -0.04 2.03 2.05 2at1A1 PRO 268 HD2 0.02 0.02 0.15 -0.04 3.68 3.82 2at1A1 PRO 268 HD3 0.03 0.15 0.51 -0.04 3.65 4.30 2at1A1 ARG 269 H -0.20 0.20 0.16 -0.55 8.46 8.06 2at1A1 ARG 269 HA -0.18 0.02 0.58 -0.75 4.34 4.00 2at1A1 ARG 269 HB2 -0.72 0.01 0.02 -0.04 1.90 1.18 2at1A1 ARG 269 HB3 -0.31 -0.00 0.14 -0.04 1.80 1.59 2at1A1 ARG 269 HG2 -0.10 0.13 -0.17 -0.04 1.67 1.49 2at1A1 ARG 269 HG3 -0.20 -0.04 -0.02 -0.04 1.67 1.37 2at1A1 ARG 269 HD2 -0.19 -0.07 0.01 -0.04 3.22 2.93 2at1A1 ARG 269 HD3 -0.06 0.03 -0.03 -0.04 3.22 3.12 2at1A1 VAL 270 H -0.00 -0.03 -0.03 -0.55 8.24 7.62 2at1A1 VAL 270 HA -0.02 0.29 0.69 -0.75 4.13 4.33 2at1A1 VAL 270 HB -0.00 -0.23 0.28 -0.04 2.12 2.13 2at1A1 VAL 270 HG13 -0.01 0.04 0.06 -0.04 0.97 1.02 2at1A1 VAL 270 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 2at1A1 ASP 271 H 0.00 0.10 0.19 -0.55 8.40 8.15 2at1A1 ASP 271 HA 0.00 0.24 0.73 -0.75 4.63 4.85 2at1A1 ASP 271 HB2 -0.00 0.07 0.07 -0.04 2.71 2.81 2at1A1 ASP 271 HB3 -0.01 0.06 0.06 -0.04 2.70 2.77 2at1A1 GLU 272 H 0.03 -0.04 0.03 -0.55 8.60 8.07 2at1A1 GLU 272 HA 0.04 0.09 0.44 -0.75 4.29 4.10 2at1A1 GLU 272 HB2 0.07 0.12 0.17 -0.04 2.09 2.41 2at1A1 GLU 272 HB3 0.06 -0.05 0.19 -0.04 1.99 2.14 2at1A1 GLU 272 HG2 0.12 0.03 -0.19 -0.04 2.34 2.25 2at1A1 GLU 272 HG3 0.08 0.21 -0.08 -0.04 2.34 2.51 2at1A1 ILE 273 H 0.00 0.18 -0.43 -0.55 8.25 7.45 2at1A1 ILE 273 HA 0.03 0.19 0.97 -0.75 4.18 4.62 2at1A1 ILE 273 HB -0.15 -0.05 0.05 -0.04 1.89 1.69 2at1A1 ILE 273 HG12 0.03 0.13 -0.19 -0.04 1.49 1.41 2at1A1 ILE 273 HG13 0.09 -0.14 -0.30 -0.04 1.21 0.82 2at1A1 ILE 273 HG23 -0.03 0.03 -0.11 -0.04 0.93 0.77 2at1A1 ILE 273 HD13 -0.10 0.01 -0.13 -0.04 0.88 0.62 2at1A1 ALA 274 H 0.04 0.54 0.17 -0.55 8.40 8.61 2at1A1 ALA 274 HA 0.03 0.12 0.38 -0.75 4.34 4.12 2at1A1 ALA 274 HB3 0.04 -0.01 0.13 -0.04 1.41 1.53 2at1A1 THR 275 H 0.04 0.19 0.19 -0.55 8.28 8.14 2at1A1 THR 275 HA 0.09 0.12 0.17 -0.75 4.39 4.01 2at1A1 THR 275 HB 0.06 0.06 0.12 -0.04 4.32 4.52 2at1A1 THR 275 HG23 0.05 0.02 0.08 -0.04 1.22 1.34 2at1A1 ASP 276 H 0.05 0.02 -0.35 -0.55 8.40 7.58 2at1A1 ASP 276 HA 0.05 0.23 0.68 -0.75 4.63 4.84 2at1A1 ASP 276 HB2 0.04 0.08 0.06 -0.04 2.71 2.85 2at1A1 ASP 276 HB3 0.04 0.07 0.08 -0.04 2.70 2.85 2at1A1 VAL 277 H 0.09 0.42 0.01 -0.55 8.24 8.21 2at1A1 VAL 277 HA 0.10 0.04 0.41 -0.75 4.13 3.93 2at1A1 VAL 277 HB 0.20 0.07 -0.00 -0.04 2.12 2.35 2at1A1 VAL 277 HG13 0.17 0.01 -0.05 -0.04 0.97 1.05 2at1A1 VAL 277 HG23 0.10 -0.00 -0.06 -0.04 0.95 0.95 2at1A1 ASP 278 H 0.12 0.13 -0.58 -0.55 8.40 7.52 2at1A1 ASP 278 HA 0.03 -0.02 0.18 -0.75 4.63 4.07 2at1A1 ASP 278 HB2 0.10 0.32 0.03 -0.04 2.71 3.12 2at1A1 ASP 278 HB3 0.12 0.01 0.02 -0.04 2.70 2.80 2at1A1 LYS 279 H 0.05 0.37 -0.53 -0.55 8.42 7.76 2at1A1 LYS 279 HA 0.02 0.20 0.92 -0.75 4.32 4.71 2at1A1 LYS 279 HB2 0.03 0.03 0.10 -0.04 1.87 1.99 2at1A1 LYS 279 HB3 0.02 -0.02 0.08 -0.04 1.79 1.83 2at1A1 LYS 279 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 2at1A1 LYS 279 HG3 0.03 0.02 -0.18 -0.04 1.46 1.29 2at1A1 LYS 279 HD2 0.03 -0.01 0.03 -0.04 1.69 1.69 2at1A1 LYS 279 HD3 0.02 -0.02 -0.00 -0.04 1.68 1.65 2at1A1 LYS 279 HE2 0.03 -0.09 -0.00 -0.04 2.99 2.89 2at1A1 LYS 279 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.95 2at1A1 THR 280 H 0.04 0.43 0.02 -0.55 8.28 8.23 2at1A1 THR 280 HA -0.01 0.11 0.27 -0.75 4.39 4.01 2at1A1 THR 280 HB -0.02 0.06 0.13 -0.04 4.32 4.45 2at1A1 THR 280 HG23 0.07 -0.00 0.09 -0.04 1.22 1.33 2at1A1 PRO 281 HA 0.05 0.12 0.59 -0.51 4.44 4.69 2at1A1 PRO 281 HB2 -0.31 0.04 0.03 -0.04 2.28 1.99 2at1A1 PRO 281 HB3 -0.06 0.07 0.11 -0.04 2.02 2.09 2at1A1 PRO 281 HG2 -0.11 0.02 0.10 -0.04 2.03 2.00 2at1A1 PRO 281 HG3 -0.04 0.05 0.11 -0.04 2.03 2.11 2at1A1 PRO 281 HD2 -0.13 0.03 0.24 -0.04 3.68 3.78 2at1A1 PRO 281 HD3 -0.04 0.19 0.23 -0.04 3.65 3.99 2at1A1 HIS 282 H -0.03 -0.06 -0.31 -0.55 8.41 7.47 2at1A1 HIS 282 HA 0.04 0.39 0.57 -0.75 4.63 4.87 2at1A1 HIS 282 HB2 0.05 -0.15 -0.01 -0.04 3.26 3.11 2at1A1 HIS 282 HB3 0.04 -0.11 -0.10 -0.04 3.20 2.99 2at1A1 HIS 282 HD2 0.03 -0.14 -0.05 -0.04 6.97 6.76 2at1A1 HIS 282 HE1 -0.02 0.08 -0.15 -0.04 7.75 7.62 2at1A1 ALA 283 H 0.10 0.24 -0.20 -0.55 8.40 7.99 2at1A1 ALA 283 HA -0.05 -0.11 0.52 -0.75 4.34 3.95 2at1A1 ALA 283 HB3 -0.34 0.00 -0.08 -0.04 1.41 0.96 2at1A1 TRP 284 H -0.08 0.23 0.35 -0.55 7.97 7.93 2at1A1 TRP 284 HA -0.15 0.18 0.75 -0.75 4.62 4.64 2at1A1 TRP 284 HB2 -0.04 0.22 -0.13 -0.04 3.23 3.25 2at1A1 TRP 284 HB3 -0.01 -0.02 0.00 -0.04 3.23 3.15 2at1A1 TRP 284 HD1 0.04 -0.08 -0.02 -0.04 7.22 7.12 2at1A1 TRP 284 HE1 0.05 0.04 -0.07 -0.04 10.20 10.17 2at1A1 TRP 284 HE3 -0.04 0.25 -0.19 -0.04 7.59 7.57 2at1A1 TRP 284 HZ2 0.03 0.01 -0.04 -0.04 7.44 7.40 2at1A1 TRP 284 HZ3 -0.01 0.05 0.00 -0.04 7.13 7.13 2at1A1 TRP 284 HH2 0.01 -0.00 -0.01 -0.04 7.19 7.14 2at1A1 TYR 285 H -1.02 0.11 0.11 -0.55 8.29 6.95 2at1A1 TYR 285 HA -0.05 0.08 0.38 -0.75 4.56 4.22 2at1A1 TYR 285 HB2 -0.36 0.03 -0.02 -0.04 3.06 2.67 2at1A1 TYR 285 HB3 -0.10 0.00 0.09 -0.04 2.98 2.93 2at1A1 TYR 285 HD2 -0.79 0.06 -0.11 -0.04 7.15 6.26 2at1A1 TYR 285 HE2 -0.17 0.03 -0.09 -0.04 6.85 6.58 2at1A1 PHE 286 H -0.53 0.18 -0.12 -0.55 8.34 7.32 2at1A1 PHE 286 HA -0.02 0.05 0.36 -0.75 4.62 4.25 2at1A1 PHE 286 HB2 -0.16 0.07 0.08 -0.04 3.15 3.10 2at1A1 PHE 286 HB3 -0.09 0.06 0.08 -0.04 3.06 3.08 2at1A1 PHE 286 HD2 -0.00 0.07 -0.04 -0.04 7.28 7.26 2at1A1 PHE 286 HE2 0.06 0.00 -0.03 -0.04 7.38 7.37 2at1A1 PHE 286 HZ 0.06 -0.02 -0.02 -0.04 7.32 7.29 2at1A1 GLN 287 H -0.39 0.08 -0.56 -0.55 8.47 7.06 2at1A1 GLN 287 HA -0.18 0.06 0.26 -0.75 4.36 3.74 2at1A1 GLN 287 HB2 -1.52 0.20 0.13 -0.04 2.15 0.92 2at1A1 GLN 287 HB3 -0.51 0.05 -0.02 -0.04 2.02 1.49 2at1A1 GLN 287 HG2 -1.80 0.11 0.00 -0.04 2.40 0.67 2at1A1 GLN 287 HG3 -0.58 -0.03 -0.05 -0.04 2.39 1.69 2at1A1 GLN 287 HE21 -0.49 0.14 0.01 -0.04 6.97 6.58 2at1A1 GLN 287 HE22 -0.92 0.03 0.00 -0.04 7.69 6.76 2at1A1 GLN 288 H -0.08 0.60 0.08 -0.55 8.47 8.52 2at1A1 GLN 288 HA 0.20 0.06 0.49 -0.75 4.36 4.36 2at1A1 GLN 288 HB2 0.23 0.07 0.11 -0.04 2.15 2.52 2at1A1 GLN 288 HB3 0.11 0.09 0.22 -0.04 2.02 2.40 2at1A1 GLN 288 HG2 0.13 -0.00 -0.20 -0.04 2.40 2.29 2at1A1 GLN 288 HG3 0.20 0.05 -0.04 -0.04 2.39 2.56 2at1A1 GLN 288 HE21 -0.09 -0.14 -0.22 -0.04 6.97 6.48 2at1A1 GLN 288 HE22 0.20 0.03 -0.17 -0.04 7.69 7.70 2at1A1 ALA 289 H 0.08 0.53 -0.21 -0.55 8.40 8.25 2at1A1 ALA 289 HA 0.06 -0.03 0.23 -0.75 4.34 3.84 2at1A1 ALA 289 HB3 0.10 0.01 0.10 -0.04 1.41 1.58 2at1A1 GLY 290 H 0.02 0.47 -0.07 -0.55 8.43 8.31 2at1A1 GLY 290 HA2 -0.07 -0.05 0.34 -0.51 4.01 3.73 2at1A1 GLY 290 HA3 -0.01 0.08 0.35 -0.51 4.01 3.92 2at1A1 ASN 291 H 0.08 0.52 -0.30 -0.55 8.53 8.28 2at1A1 ASN 291 HA 0.10 0.02 0.41 -0.75 4.76 4.55 2at1A1 ASN 291 HB2 0.20 0.21 0.18 -0.04 2.88 3.43 2at1A1 ASN 291 HB3 0.13 -0.13 0.13 -0.04 2.79 2.88 2at1A1 ASN 291 HD21 0.46 0.02 -0.08 -0.04 7.03 7.39 2at1A1 ASN 291 HD22 0.43 -0.04 -0.03 -0.04 7.74 8.06 2at1A1 GLY 292 H -0.05 0.65 -0.39 -0.55 8.43 8.10 2at1A1 GLY 292 HA2 -0.12 -0.07 0.40 -0.51 4.01 3.72 2at1A1 GLY 292 HA3 -0.11 0.08 0.32 -0.51 4.01 3.79 2at1A1 ILE 293 H -0.33 0.58 -0.15 -0.55 8.25 7.80 2at1A1 ILE 293 HA -0.27 -0.01 0.18 -0.75 4.18 3.33 2at1A1 ILE 293 HB -1.01 0.08 0.12 -0.04 1.89 1.05 2at1A1 ILE 293 HG12 -0.29 0.08 0.15 -0.04 1.49 1.39 2at1A1 ILE 293 HG13 -0.29 0.02 0.04 -0.04 1.21 0.94 2at1A1 ILE 293 HG23 -0.31 0.00 -0.17 -0.04 0.93 0.41 2at1A1 ILE 293 HD13 -0.15 -0.03 -0.01 -0.04 0.88 0.65 2at1A1 PHE 294 H -0.76 0.24 -0.13 -0.55 8.34 7.13 2at1A1 PHE 294 HA -0.13 0.07 0.30 -0.75 4.62 4.11 2at1A1 PHE 294 HB2 -0.67 0.02 0.10 -0.04 3.15 2.56 2at1A1 PHE 294 HB3 -0.27 0.14 0.06 -0.04 3.06 2.94 2at1A1 PHE 294 HD2 -0.12 -0.00 -0.04 -0.04 7.28 7.08 2at1A1 PHE 294 HE2 0.01 0.02 -0.05 -0.04 7.38 7.32 2at1A1 PHE 294 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 2at1A1 ALA 295 H -0.26 0.54 -0.03 -0.55 8.40 8.11 2at1A1 ALA 295 HA -0.10 0.07 0.33 -0.75 4.34 3.89 2at1A1 ALA 295 HB3 -0.11 -0.01 -0.04 -0.04 1.41 1.22 2at1A1 ARG 296 H -0.20 0.65 -0.22 -0.55 8.46 8.13 2at1A1 ARG 296 HA -0.25 -0.09 0.19 -0.75 4.34 3.45 2at1A1 ARG 296 HB2 -0.32 0.54 0.15 -0.04 1.90 2.22 2at1A1 ARG 296 HB3 -0.32 0.03 -0.05 -0.04 1.80 1.42 2at1A1 ARG 296 HG2 -0.92 -0.06 -0.19 -0.04 1.67 0.47 2at1A1 ARG 296 HG3 -1.95 -0.05 -0.03 -0.04 1.67 -0.41 2at1A1 ARG 296 HD2 -1.01 -0.11 -0.06 -0.04 3.22 2.00 2at1A1 ARG 296 HD3 -0.42 0.03 -0.05 -0.04 3.22 2.73 2at1A1 GLN 297 H -0.11 0.71 -0.07 -0.55 8.47 8.46 2at1A1 GLN 297 HA 0.01 -0.01 0.60 -0.75 4.36 4.21 2at1A1 GLN 297 HB2 0.02 -0.01 0.02 -0.04 2.15 2.13 2at1A1 GLN 297 HB3 -0.03 -0.07 0.07 -0.04 2.02 1.95 2at1A1 GLN 297 HG2 -0.03 0.23 0.09 -0.04 2.40 2.65 2at1A1 GLN 297 HG3 0.06 -0.00 -0.14 -0.04 2.39 2.27 2at1A1 GLN 297 HE21 0.10 0.01 -0.11 -0.04 6.97 6.93 2at1A1 GLN 297 HE22 0.24 -0.04 -0.21 -0.04 7.69 7.64 2at1A1 ALA 298 H -0.00 0.63 -0.15 -0.55 8.40 8.33 2at1A1 ALA 298 HA 0.05 0.05 0.47 -0.75 4.34 4.15 2at1A1 ALA 298 HB3 0.04 0.01 0.00 -0.04 1.41 1.43 2at1A1 LEU 299 H 0.02 0.39 -0.28 -0.55 8.37 7.96 2at1A1 LEU 299 HA 0.06 0.03 0.41 -0.75 4.35 4.10 2at1A1 LEU 299 HB2 0.05 0.02 0.05 -0.04 1.64 1.72 2at1A1 LEU 299 HB3 0.08 0.14 0.14 -0.04 1.64 1.96 2at1A1 LEU 299 HG 0.10 0.04 -0.24 -0.04 1.64 1.50 2at1A1 LEU 299 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 2at1A1 LEU 299 HD23 0.17 -0.04 -0.08 -0.04 0.89 0.91 2at1A1 LEU 300 H 0.08 0.38 -0.08 -0.55 8.37 8.20 2at1A1 LEU 300 HA 0.09 0.01 0.21 -0.75 4.35 3.90 2at1A1 LEU 300 HB2 0.07 0.09 0.04 -0.04 1.64 1.79 2at1A1 LEU 300 HB3 0.07 0.02 -0.10 -0.04 1.64 1.59 2at1A1 LEU 300 HG 0.18 0.25 0.06 -0.04 1.64 2.09 2at1A1 LEU 300 HD13 0.11 -0.01 -0.17 -0.04 0.93 0.82 2at1A1 LEU 300 HD23 0.21 -0.03 -0.10 -0.04 0.89 0.94 2at1A1 ALA 301 H 0.05 0.38 -0.31 -0.55 8.40 7.98 2at1A1 ALA 301 HA 0.06 0.06 0.27 -0.75 4.34 3.97 2at1A1 ALA 301 HB3 0.05 0.04 0.07 -0.04 1.41 1.53 2at1A1 LEU 302 H 0.06 0.35 -0.27 -0.55 8.37 7.97 2at1A1 LEU 302 HA 0.09 0.07 0.31 -0.75 4.35 4.06 2at1A1 LEU 302 HB2 0.07 0.11 0.11 -0.04 1.64 1.89 2at1A1 LEU 302 HB3 0.07 -0.13 -0.09 -0.04 1.64 1.45 2at1A1 LEU 302 HG 0.06 0.08 0.05 -0.04 1.64 1.78 2at1A1 LEU 302 HD13 0.06 -0.02 -0.10 -0.04 0.93 0.83 2at1A1 LEU 302 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 2at1A1 VAL 303 H 0.06 0.54 -0.09 -0.55 8.24 8.20 2at1A1 VAL 303 HA 0.01 0.25 0.54 -0.75 4.13 4.18 2at1A1 VAL 303 HB 0.03 0.04 0.04 -0.04 2.12 2.18 2at1A1 VAL 303 HG13 -0.06 -0.02 -0.07 -0.04 0.97 0.78 2at1A1 VAL 303 HG23 0.04 0.03 0.01 -0.04 0.95 0.99 2at1A1 LEU 304 H 0.08 0.38 -0.36 -0.55 8.37 7.92 2at1A1 LEU 304 HA -0.02 0.15 1.04 -0.75 4.35 4.77 2at1A1 LEU 304 HB2 0.06 0.05 -0.07 -0.04 1.64 1.63 2at1A1 LEU 304 HB3 0.05 -0.06 0.12 -0.04 1.64 1.70 2at1A1 LEU 304 HG 0.02 0.09 -0.13 -0.04 1.64 1.58 2at1A1 LEU 304 HD13 0.02 -0.04 -0.13 -0.04 0.93 0.73 2at1A1 LEU 304 HD23 -0.04 0.03 -0.21 -0.04 0.89 0.62 2at1A1 ASN 305 H 0.20 0.47 -0.00 -0.55 8.53 8.65 2at1A1 ASN 305 HA 0.14 0.12 0.88 -0.75 4.76 5.14 2at1A1 ASN 305 HB2 0.08 0.25 0.10 -0.04 2.88 3.27 2at1A1 ASN 305 HB3 0.04 -0.06 -0.05 -0.04 2.79 2.67 2at1A1 ASN 305 HD21 0.04 0.46 0.12 -0.04 7.03 7.61 2at1A1 ASN 305 HD22 0.05 -0.12 -0.04 -0.04 7.74 7.60 2at1A1 ARG 306 H -0.21 0.13 0.06 -0.55 8.46 7.89 2at1A1 ARG 306 HA -0.71 0.09 0.58 -0.75 4.34 3.54 2at1A1 ARG 306 HB2 -0.24 -0.04 0.08 -0.04 1.90 1.65 2at1A1 ARG 306 HB3 -0.43 0.03 0.11 -0.04 1.80 1.47 2at1A1 ARG 306 HG2 -1.30 0.06 0.03 -0.04 1.67 0.42 2at1A1 ARG 306 HG3 -0.35 -0.01 0.11 -0.04 1.67 1.39 2at1A1 ARG 306 HD2 -0.12 0.01 0.02 -0.04 3.22 3.09 2at1A1 ARG 306 HD3 -0.15 -0.03 0.03 -0.04 3.22 3.03 2at1A1 ASP 307 H -0.09 0.05 -0.04 -0.55 8.40 7.77 2at1A1 ASP 307 HA -0.05 0.01 0.34 -0.75 4.63 4.18 2at1A1 ASP 307 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 2at1A1 ASP 307 HB3 -0.01 0.07 -0.09 -0.04 2.70 2.63 2at1A1 LEU 308 H -0.01 0.10 0.18 -0.55 8.37 8.09 2at1A1 LEU 308 HA 0.02 0.03 0.27 -0.75 4.35 3.92 2at1A1 LEU 308 HB2 0.01 0.00 0.16 -0.04 1.64 1.77 2at1A1 LEU 308 HB3 0.01 -0.01 0.06 -0.04 1.64 1.66 2at1A1 LEU 308 HG 0.03 -0.04 0.00 -0.04 1.64 1.60 2at1A1 LEU 308 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.88 2at1A1 LEU 308 HD23 0.03 0.03 -0.29 -0.04 0.89 0.62 2at1A1 VAL 309 H 0.03 0.11 0.10 -0.55 8.24 7.93 2at1A1 VAL 309 HA 0.02 0.03 0.70 -0.75 4.13 4.13 2at1A1 VAL 309 HB 0.03 -0.04 0.21 -0.04 2.12 2.28 2at1A1 VAL 309 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 2at1A1 VAL 309 HG23 0.03 0.02 0.05 -0.04 0.95 1.00 2at1A1 LEU 310 H 0.01 0.38 0.27 -0.55 8.37 8.49 2at1A1 LEU 310 HA 0.01 0.07 0.14 -0.75 4.35 3.81 2at1A1 LEU 310 HB2 0.02 0.09 -0.16 -0.04 1.64 1.54 2at1A1 LEU 310 HB3 0.01 -0.00 0.00 -0.04 1.64 1.61 2at1A1 LEU 310 HG 0.02 0.00 -0.11 -0.04 1.64 1.50 2at1A1 LEU 310 HD13 0.01 0.01 -0.03 -0.04 0.93 0.87 2at1A1 LEU 310 HD23 0.01 0.02 0.05 -0.04 0.89 0.93