============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TRP 13 1.040 5.185 -34.133 -3.506 -99.200 -91.000 TRP6 13 1.020 2.873 -34.315 -3.035 -99.200 -91.000 PHE 31 1.000 -5.036 -25.223 -15.077 -99.200 -91.000 TRP 37 1.040 12.151 -36.666 -17.795 -99.200 -91.000 TRP6 37 1.020 13.535 -36.774 -15.875 -99.200 -91.000 PHE 39 1.000 17.141 -41.820 -15.144 -99.200 -91.000 HIS 56 0.900 -3.220 -45.116 -19.137 -99.200 -91.000 TYR 61 0.840 9.871 -45.079 -8.795 -99.200 -91.000 HIS 65 0.900 -3.421 -45.009 -4.679 -99.200 -91.000 PHE 89 1.000 10.995 -27.106 -12.884 -99.200 -91.000 HIS 93 0.900 19.257 -31.188 -4.036 -99.200 -91.000 PHE 95 1.000 17.799 -38.515 -11.585 -99.200 -91.000 HIS 106 0.900 16.693 -27.250 -26.029 -99.200 -91.000 PHE 157 1.000 -9.246 -31.390 4.698 -99.200 -91.000 PHE 181 1.000 -2.605 -31.229 -2.474 -99.200 -91.000 PHE 208 1.000 19.087 -39.928 13.982 -99.200 -91.000 PHE 214 1.000 13.777 -41.549 24.556 -99.200 -91.000 PHE 231 1.000 19.761 -22.258 8.736 -99.200 -91.000 PHE 235 1.000 22.609 -18.692 9.049 -99.200 -91.000 PHE 245 1.000 9.149 -20.638 9.971 -99.200 -91.000 TYR 259 0.840 3.439 -38.204 15.668 -99.200 -91.000 PHE 270 1.000 22.426 -44.010 11.358 -99.200 -91.000 TYR 300 0.840 29.605 -29.517 10.149 -99.200 -91.000 HIS 305 0.900 32.675 -23.273 5.493 -99.200 -91.000 PHE 312 1.000 20.415 -22.234 14.162 -99.200 -91.000 PHE 315 1.000 17.602 -27.000 12.210 -99.200 -91.000 TYR 318 0.840 27.499 -32.721 9.635 -99.200 -91.000 TYR 322 0.840 26.023 -36.563 6.325 -99.200 -91.000 PHE 330 1.000 18.292 -36.196 18.314 -99.200 -91.000 HIS 332 0.900 23.524 -36.496 26.855 -99.200 -91.000 HIS 337 0.900 16.896 -26.208 21.543 -99.200 -91.000 HIS 340 0.900 11.722 -18.460 25.365 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x0vA1 ALA 2 HA -0.02 -0.09 0.16 -0.75 4.34 3.63 1x0vA1 ALA 2 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.36 1x0vA1 SER 3 H -0.02 0.00 0.06 -0.55 8.46 7.95 1x0vA1 SER 3 HA -0.08 0.12 0.48 -0.75 4.49 4.26 1x0vA1 SER 3 HB2 -0.02 0.01 -0.51 -0.04 3.95 3.40 1x0vA1 SER 3 HB3 -0.04 0.13 0.00 -0.04 3.93 3.98 1x0vA1 LYS 4 H -0.07 0.80 0.40 -0.55 8.42 8.99 1x0vA1 LYS 4 HA 0.03 0.05 0.59 -0.75 4.32 4.24 1x0vA1 LYS 4 HB2 0.28 0.01 0.15 -0.04 1.87 2.27 1x0vA1 LYS 4 HB3 0.14 -0.04 -0.01 -0.04 1.79 1.83 1x0vA1 LYS 4 HG2 -0.09 0.14 0.18 -0.04 1.46 1.65 1x0vA1 LYS 4 HG3 0.03 -0.07 0.01 -0.04 1.46 1.39 1x0vA1 LYS 4 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 1x0vA1 LYS 4 HD3 0.00 0.09 -0.07 -0.04 1.68 1.65 1x0vA1 LYS 4 HE2 -0.02 0.08 -0.00 -0.04 2.99 3.01 1x0vA1 LYS 4 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 1x0vA1 LYS 5 H 0.04 0.13 0.27 -0.55 8.42 8.30 1x0vA1 LYS 5 HA 0.05 0.19 0.78 -0.75 4.32 4.58 1x0vA1 LYS 5 HB2 0.02 0.02 0.20 -0.04 1.87 2.06 1x0vA1 LYS 5 HB3 0.01 0.04 -0.06 -0.04 1.79 1.74 1x0vA1 LYS 5 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 1x0vA1 LYS 5 HG3 0.02 0.04 0.03 -0.04 1.46 1.50 1x0vA1 LYS 5 HD2 0.01 0.18 -0.01 -0.04 1.69 1.82 1x0vA1 LYS 5 HD3 0.01 -0.02 -0.05 -0.04 1.68 1.58 1x0vA1 LYS 5 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.89 1x0vA1 LYS 5 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1x0vA1 VAL 6 H 0.01 0.35 0.23 -0.55 8.24 8.28 1x0vA1 VAL 6 HA -0.03 0.23 1.11 -0.75 4.13 4.69 1x0vA1 VAL 6 HB -0.07 0.03 0.04 -0.04 2.12 2.08 1x0vA1 VAL 6 HG13 -0.13 -0.01 -0.21 -0.04 0.97 0.58 1x0vA1 VAL 6 HG23 -0.07 0.02 -0.19 -0.04 0.95 0.67 1x0vA1 CYS 7 H -0.08 0.61 0.37 -0.55 8.50 8.85 1x0vA1 CYS 7 HA -0.04 0.25 0.99 -0.75 4.58 5.03 1x0vA1 CYS 7 HB2 -0.03 0.09 -0.02 -0.04 2.97 2.96 1x0vA1 CYS 7 HB3 -0.09 -0.08 0.09 -0.04 2.97 2.85 1x0vA1 ILE 8 H -0.04 0.91 0.27 -0.55 8.25 8.84 1x0vA1 ILE 8 HA -0.13 0.04 0.81 -0.75 4.18 4.15 1x0vA1 ILE 8 HB -0.06 0.07 0.10 -0.04 1.89 1.96 1x0vA1 ILE 8 HG12 -0.15 -0.04 -0.17 -0.04 1.49 1.09 1x0vA1 ILE 8 HG13 -0.10 0.03 -0.20 -0.04 1.21 0.90 1x0vA1 ILE 8 HG23 -0.11 0.02 -0.17 -0.04 0.93 0.63 1x0vA1 ILE 8 HD13 -0.13 -0.01 -0.15 -0.04 0.88 0.56 1x0vA1 VAL 9 H -0.15 0.60 0.23 -0.55 8.24 8.37 1x0vA1 VAL 9 HA 0.26 0.18 0.74 -0.75 4.13 4.55 1x0vA1 VAL 9 HB -0.07 -0.10 0.21 -0.04 2.12 2.12 1x0vA1 VAL 9 HG13 0.18 -0.04 -0.12 -0.04 0.97 0.95 1x0vA1 VAL 9 HG23 -0.20 0.03 -0.14 -0.04 0.95 0.60 1x0vA1 GLY 10 H 0.22 0.62 0.14 -0.55 8.43 8.86 1x0vA1 GLY 10 HA2 0.19 -0.16 0.34 -0.51 4.01 3.87 1x0vA1 GLY 10 HA3 0.11 0.23 0.45 -0.51 4.01 4.29 1x0vA1 SER 11 H -0.10 -0.03 0.16 -0.55 8.46 7.94 1x0vA1 SER 11 HA -0.09 0.21 0.44 -0.75 4.49 4.31 1x0vA1 SER 11 HB2 -0.13 -0.01 0.09 -0.04 3.95 3.86 1x0vA1 SER 11 HB3 -0.15 0.26 -0.26 -0.04 3.93 3.74 1x0vA1 GLY 12 H -0.08 0.07 0.08 -0.55 8.43 7.95 1x0vA1 GLY 12 HA2 -0.46 0.21 0.55 -0.51 4.01 3.80 1x0vA1 GLY 12 HA3 -0.10 -0.05 0.43 -0.51 4.01 3.77 1x0vA1 ASN 13 H 0.13 0.10 0.16 -0.55 8.53 8.38 1x0vA1 ASN 13 HA 0.16 0.40 0.39 -0.75 4.76 4.96 1x0vA1 ASN 13 HB2 0.14 0.05 0.24 -0.04 2.88 3.28 1x0vA1 ASN 13 HB3 0.13 -0.18 0.23 -0.04 2.79 2.94 1x0vA1 ASN 13 HD21 0.08 -0.08 0.09 -0.04 7.03 7.08 1x0vA1 ASN 13 HD22 0.12 0.64 0.30 -0.04 7.74 8.76 1x0vA1 TRP 14 H 0.29 0.04 0.03 -0.55 7.97 7.77 1x0vA1 TRP 14 HA -0.02 0.13 0.43 -0.75 4.62 4.40 1x0vA1 TRP 14 HB2 0.00 -0.04 0.13 -0.04 3.23 3.27 1x0vA1 TRP 14 HB3 -0.00 -0.05 0.04 -0.04 3.23 3.18 1x0vA1 TRP 14 HD1 0.01 -0.01 -0.03 -0.04 7.22 7.15 1x0vA1 TRP 14 HE1 0.03 0.14 0.02 -0.04 10.20 10.35 1x0vA1 TRP 14 HE3 -0.04 -0.10 0.12 -0.04 7.59 7.53 1x0vA1 TRP 14 HZ2 0.15 0.05 -0.14 -0.04 7.44 7.46 1x0vA1 TRP 14 HZ3 -0.12 0.00 -0.10 -0.04 7.13 6.87 1x0vA1 TRP 14 HH2 0.06 0.05 -0.15 -0.04 7.19 7.11 1x0vA1 GLY 15 H 0.10 -0.06 -0.28 -0.55 8.43 7.65 1x0vA1 GLY 15 HA2 -0.25 0.12 0.23 -0.51 4.01 3.60 1x0vA1 GLY 15 HA3 -0.07 0.01 -0.05 -0.51 4.01 3.39 1x0vA1 SER 16 H 0.01 0.45 -0.62 -0.55 8.46 7.75 1x0vA1 SER 16 HA -0.05 0.07 0.32 -0.75 4.49 4.08 1x0vA1 SER 16 HB2 0.06 0.10 -0.02 -0.04 3.95 4.05 1x0vA1 SER 16 HB3 0.03 -0.04 -0.08 -0.04 3.93 3.80 1x0vA1 ALA 17 H 0.04 0.32 -0.23 -0.55 8.40 7.99 1x0vA1 ALA 17 HA -0.06 0.10 0.38 -0.75 4.34 4.00 1x0vA1 ALA 17 HB3 0.17 0.00 0.07 -0.04 1.41 1.61 1x0vA1 ILE 18 H -0.36 0.53 -0.25 -0.55 8.25 7.63 1x0vA1 ILE 18 HA -0.52 0.03 0.31 -0.75 4.18 3.25 1x0vA1 ILE 18 HB -0.69 0.09 0.05 -0.04 1.89 1.30 1x0vA1 ILE 18 HG12 -0.62 -0.03 -0.14 -0.04 1.49 0.66 1x0vA1 ILE 18 HG13 -0.53 0.02 -0.07 -0.04 1.21 0.60 1x0vA1 ILE 18 HG23 -0.30 0.01 -0.30 -0.04 0.93 0.30 1x0vA1 ILE 18 HD13 -1.69 -0.02 -0.13 -0.04 0.88 -1.00 1x0vA1 ALA 19 H -0.19 0.46 -0.33 -0.55 8.40 7.80 1x0vA1 ALA 19 HA -0.14 -0.01 0.30 -0.75 4.34 3.73 1x0vA1 ALA 19 HB3 -0.08 0.05 0.02 -0.04 1.41 1.35 1x0vA1 LYS 20 H -0.13 0.37 -0.44 -0.55 8.42 7.67 1x0vA1 LYS 20 HA -0.07 0.00 0.46 -0.75 4.32 3.96 1x0vA1 LYS 20 HB2 -0.13 0.25 0.19 -0.04 1.87 2.14 1x0vA1 LYS 20 HB3 -0.09 -0.03 -0.02 -0.04 1.79 1.60 1x0vA1 LYS 20 HG2 -0.03 0.04 0.12 -0.04 1.46 1.54 1x0vA1 LYS 20 HG3 -0.06 0.05 0.05 -0.04 1.46 1.47 1x0vA1 LYS 20 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.51 1x0vA1 LYS 20 HD3 -0.17 -0.10 0.04 -0.04 1.68 1.41 1x0vA1 LYS 20 HE2 -0.21 0.23 0.11 -0.04 2.99 3.08 1x0vA1 LYS 20 HE3 -0.09 -0.04 0.01 -0.04 2.99 2.83 1x0vA1 ILE 21 H -0.20 0.38 -0.13 -0.55 8.25 7.75 1x0vA1 ILE 21 HA -0.13 0.00 0.39 -0.75 4.18 3.69 1x0vA1 ILE 21 HB -0.34 0.04 0.13 -0.04 1.89 1.68 1x0vA1 ILE 21 HG12 -0.23 -0.03 -0.06 -0.04 1.49 1.13 1x0vA1 ILE 21 HG13 -0.27 0.07 -0.02 -0.04 1.21 0.95 1x0vA1 ILE 21 HG23 -0.20 0.01 -0.23 -0.04 0.93 0.47 1x0vA1 ILE 21 HD13 -0.81 -0.02 -0.15 -0.04 0.88 -0.14 1x0vA1 VAL 22 H -0.19 0.72 -0.01 -0.55 8.24 8.21 1x0vA1 VAL 22 HA -0.17 0.20 0.43 -0.75 4.13 3.83 1x0vA1 VAL 22 HB -0.17 -0.01 -0.00 -0.04 2.12 1.90 1x0vA1 VAL 22 HG13 -0.18 -0.01 -0.18 -0.04 0.97 0.56 1x0vA1 VAL 22 HG23 -0.22 0.01 -0.09 -0.04 0.95 0.61 1x0vA1 GLY 23 H -0.11 0.64 -0.13 -0.55 8.43 8.29 1x0vA1 GLY 23 HA2 -0.06 0.02 0.34 -0.51 4.01 3.80 1x0vA1 GLY 23 HA3 -0.06 0.06 0.30 -0.51 4.01 3.80 1x0vA1 GLY 24 H -0.07 0.52 -0.28 -0.55 8.43 8.05 1x0vA1 GLY 24 HA2 -0.03 -0.04 0.54 -0.51 4.01 3.97 1x0vA1 GLY 24 HA3 -0.04 0.04 0.34 -0.51 4.01 3.84 1x0vA1 ASN 25 H -0.06 0.68 0.03 -0.55 8.53 8.63 1x0vA1 ASN 25 HA 0.01 -0.07 0.36 -0.75 4.76 4.31 1x0vA1 ASN 25 HB2 -0.11 0.10 0.20 -0.04 2.88 3.04 1x0vA1 ASN 25 HB3 -0.02 -0.04 0.02 -0.04 2.79 2.71 1x0vA1 ASN 25 HD21 0.01 0.16 0.02 -0.04 7.03 7.18 1x0vA1 ASN 25 HD22 -0.05 0.35 0.24 -0.04 7.74 8.24 1x0vA1 ALA 26 H -0.06 0.76 -0.15 -0.55 8.40 8.41 1x0vA1 ALA 26 HA 0.14 -0.00 0.40 -0.75 4.34 4.12 1x0vA1 ALA 26 HB3 -0.02 0.04 -0.05 -0.04 1.41 1.33 1x0vA1 ALA 27 H -0.00 0.42 -0.27 -0.55 8.40 8.00 1x0vA1 ALA 27 HA 0.01 0.02 0.54 -0.75 4.34 4.16 1x0vA1 ALA 27 HB3 -0.01 -0.01 0.13 -0.04 1.41 1.48 1x0vA1 GLN 28 H 0.03 0.41 -0.28 -0.55 8.47 8.08 1x0vA1 GLN 28 HA 0.02 0.12 0.93 -0.75 4.36 4.68 1x0vA1 GLN 28 HB2 0.02 -0.14 0.11 -0.04 2.15 2.10 1x0vA1 GLN 28 HB3 0.01 0.06 0.05 -0.04 2.02 2.10 1x0vA1 GLN 28 HG2 0.04 0.27 0.08 -0.04 2.40 2.75 1x0vA1 GLN 28 HG3 0.04 -0.11 -0.19 -0.04 2.39 2.09 1x0vA1 GLN 28 HE21 0.03 -0.07 -0.01 -0.04 6.97 6.88 1x0vA1 GLN 28 HE22 0.04 0.03 -0.03 -0.04 7.69 7.69 1x0vA1 LEU 29 H 0.09 0.45 -0.17 -0.55 8.37 8.19 1x0vA1 LEU 29 HA 0.04 0.06 1.06 -0.75 4.35 4.76 1x0vA1 LEU 29 HB2 0.31 0.11 0.07 -0.04 1.64 2.08 1x0vA1 LEU 29 HB3 0.09 -0.21 -0.02 -0.04 1.64 1.46 1x0vA1 LEU 29 HG 0.10 0.06 -0.15 -0.04 1.64 1.60 1x0vA1 LEU 29 HD13 0.22 -0.01 -0.08 -0.04 0.93 1.02 1x0vA1 LEU 29 HD23 0.06 -0.01 -0.05 -0.04 0.89 0.85 1x0vA1 ALA 30 H -0.00 0.11 0.12 -0.55 8.40 8.08 1x0vA1 ALA 30 HA -0.01 0.19 0.29 -0.75 4.34 4.06 1x0vA1 ALA 30 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.38 1x0vA1 GLN 31 H -0.16 0.05 -0.31 -0.55 8.47 7.51 1x0vA1 GLN 31 HA -0.19 0.08 0.43 -0.75 4.36 3.93 1x0vA1 GLN 31 HB2 -0.38 -0.01 0.10 -0.04 2.15 1.82 1x0vA1 GLN 31 HB3 -0.24 -0.06 0.03 -0.04 2.02 1.70 1x0vA1 GLN 31 HG2 -1.48 0.14 -0.27 -0.04 2.40 0.74 1x0vA1 GLN 31 HG3 -0.72 -0.02 -0.09 -0.04 2.39 1.52 1x0vA1 GLN 31 HE21 -0.01 -0.00 -0.05 -0.04 6.97 6.86 1x0vA1 GLN 31 HE22 -0.11 0.00 -0.08 -0.04 7.69 7.46 1x0vA1 PHE 32 H -0.06 0.50 -0.40 -0.55 8.34 7.83 1x0vA1 PHE 32 HA -0.01 0.10 1.01 -0.75 4.62 4.97 1x0vA1 PHE 32 HB2 -0.01 0.11 0.06 -0.04 3.15 3.27 1x0vA1 PHE 32 HB3 -0.02 0.07 -0.03 -0.04 3.06 3.04 1x0vA1 PHE 32 HD2 -0.01 0.07 -0.11 -0.04 7.28 7.18 1x0vA1 PHE 32 HE2 -0.00 -0.01 -0.29 -0.04 7.38 7.04 1x0vA1 PHE 32 HZ -0.00 0.14 -0.09 -0.04 7.32 7.34 1x0vA1 ASP 33 H 0.12 0.61 0.06 -0.55 8.40 8.64 1x0vA1 ASP 33 HA 0.03 0.03 0.36 -0.75 4.63 4.30 1x0vA1 ASP 33 HB2 0.04 0.03 -0.22 -0.04 2.71 2.52 1x0vA1 ASP 33 HB3 0.04 -0.00 0.08 -0.04 2.70 2.78 1x0vA1 PRO 34 HA 0.02 0.14 0.18 -0.51 4.44 4.27 1x0vA1 PRO 34 HB2 0.00 -0.07 -0.01 -0.04 2.28 2.16 1x0vA1 PRO 34 HB3 0.01 0.14 0.08 -0.04 2.02 2.22 1x0vA1 PRO 34 HG2 0.01 -0.06 0.02 -0.04 2.03 1.95 1x0vA1 PRO 34 HG3 0.01 -0.02 0.06 -0.04 2.03 2.03 1x0vA1 PRO 34 HD2 0.02 -0.04 0.22 -0.04 3.68 3.83 1x0vA1 PRO 34 HD3 0.02 0.25 0.20 -0.04 3.65 4.08 1x0vA1 ARG 35 H 0.01 0.01 -0.35 -0.55 8.46 7.58 1x0vA1 ARG 35 HA -0.00 0.23 0.72 -0.75 4.34 4.53 1x0vA1 ARG 35 HB2 0.00 -0.05 0.04 -0.04 1.90 1.85 1x0vA1 ARG 35 HB3 0.01 -0.06 0.11 -0.04 1.80 1.82 1x0vA1 ARG 35 HG2 0.00 -0.01 -0.31 -0.04 1.67 1.32 1x0vA1 ARG 35 HG3 0.00 0.09 -0.04 -0.04 1.67 1.68 1x0vA1 ARG 35 HD2 0.00 -0.03 -0.03 -0.04 3.22 3.12 1x0vA1 ARG 35 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.11 1x0vA1 VAL 36 H -0.02 0.52 0.23 -0.55 8.24 8.43 1x0vA1 VAL 36 HA -0.02 0.25 1.03 -0.75 4.13 4.64 1x0vA1 VAL 36 HB -0.04 -0.07 0.07 -0.04 2.12 2.04 1x0vA1 VAL 36 HG13 -0.07 -0.01 -0.19 -0.04 0.97 0.66 1x0vA1 VAL 36 HG23 -0.05 0.04 -0.27 -0.04 0.95 0.63 1x0vA1 THR 37 H -0.01 0.42 0.25 -0.55 8.28 8.38 1x0vA1 THR 37 HA 0.00 0.21 0.78 -0.75 4.39 4.62 1x0vA1 THR 37 HB 0.04 -0.06 0.18 -0.04 4.32 4.44 1x0vA1 THR 37 HG23 0.01 0.01 -0.01 -0.04 1.22 1.18 1x0vA1 TRP 39 HA -0.01 0.11 0.30 -0.75 4.62 4.27 1x0vA1 TRP 39 HB2 -0.01 0.03 -0.03 -0.04 3.23 3.17 1x0vA1 TRP 39 HB3 -0.01 -0.15 0.15 -0.04 3.23 3.19 1x0vA1 TRP 39 HD1 -0.01 0.15 -0.61 -0.04 7.22 6.71 1x0vA1 TRP 39 HE1 -0.03 0.32 -0.14 -0.04 10.20 10.31 1x0vA1 TRP 39 HE3 0.06 -0.03 -0.16 -0.04 7.59 7.42 1x0vA1 TRP 39 HZ2 0.09 0.03 -0.02 -0.04 7.44 7.50 1x0vA1 TRP 39 HZ3 0.16 -0.04 -0.07 -0.04 7.13 7.14 1x0vA1 TRP 39 HH2 -0.22 0.00 -0.01 -0.04 7.19 6.92 1x0vA1 VAL 40 H -0.44 0.38 -0.05 -0.55 8.24 7.58 1x0vA1 VAL 40 HA -0.63 0.11 0.76 -0.75 4.13 3.61 1x0vA1 VAL 40 HB -0.24 -0.09 -0.09 -0.04 2.12 1.66 1x0vA1 VAL 40 HG13 -0.19 -0.03 -0.38 -0.04 0.97 0.33 1x0vA1 VAL 40 HG23 -0.15 0.04 -0.19 -0.04 0.95 0.61 1x0vA1 PHE 41 H -0.97 0.13 0.02 -0.55 8.34 6.97 1x0vA1 PHE 41 HA -0.40 0.08 0.50 -0.75 4.62 4.05 1x0vA1 PHE 41 HB2 -0.62 -0.01 0.11 -0.04 3.15 2.58 1x0vA1 PHE 41 HB3 -0.24 -0.04 0.17 -0.04 3.06 2.91 1x0vA1 PHE 41 HD2 0.04 -0.04 -0.04 -0.04 7.28 7.20 1x0vA1 PHE 41 HE2 0.01 -0.02 0.00 -0.04 7.38 7.33 1x0vA1 PHE 41 HZ 0.07 -0.02 0.00 -0.04 7.32 7.34 1x0vA1 GLU 42 H -0.41 0.18 0.31 -0.55 8.60 8.14 1x0vA1 GLU 42 HA -0.17 -0.10 0.33 -0.75 4.29 3.60 1x0vA1 GLU 42 HB2 -0.18 0.07 0.22 -0.04 2.09 2.15 1x0vA1 GLU 42 HB3 -0.27 0.02 0.09 -0.04 1.99 1.79 1x0vA1 GLU 42 HG2 -0.09 0.04 0.01 -0.04 2.34 2.26 1x0vA1 GLU 42 HG3 -0.10 0.04 -0.07 -0.04 2.34 2.17 1x0vA1 GLU 43 H -0.05 -0.01 0.31 -0.55 8.60 8.30 1x0vA1 GLU 43 HA 0.03 0.22 0.82 -0.75 4.29 4.60 1x0vA1 GLU 43 HB2 0.07 -0.10 0.00 -0.04 2.09 2.03 1x0vA1 GLU 43 HB3 0.08 0.03 0.01 -0.04 1.99 2.08 1x0vA1 GLU 43 HG2 0.24 0.06 -0.02 -0.04 2.34 2.58 1x0vA1 GLU 43 HG3 0.18 0.19 -0.27 -0.04 2.34 2.41 1x0vA1 ASP 44 H 0.03 0.23 0.15 -0.55 8.40 8.27 1x0vA1 ASP 44 HA -0.00 0.35 1.00 -0.75 4.63 5.22 1x0vA1 ASP 44 HB2 0.02 0.02 0.20 -0.04 2.71 2.91 1x0vA1 ASP 44 HB3 0.01 -0.07 0.04 -0.04 2.70 2.63 1x0vA1 ILE 45 H 0.00 0.66 0.13 -0.55 8.25 8.50 1x0vA1 ILE 45 HA 0.00 0.18 0.98 -0.75 4.18 4.59 1x0vA1 ILE 45 HB 0.00 0.01 0.01 -0.04 1.89 1.87 1x0vA1 ILE 45 HG12 0.01 0.00 -0.08 -0.04 1.49 1.38 1x0vA1 ILE 45 HG13 0.01 0.08 -0.08 -0.04 1.21 1.17 1x0vA1 ILE 45 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 1x0vA1 ILE 45 HD13 0.04 -0.06 -0.49 -0.04 0.88 0.33 1x0vA1 GLY 46 H 0.00 0.20 0.04 -0.55 8.43 8.12 1x0vA1 GLY 46 HA2 -0.00 0.04 0.29 -0.51 4.01 3.82 1x0vA1 GLY 46 HA3 -0.01 0.14 0.44 -0.51 4.01 4.07 1x0vA1 GLY 47 H -0.00 0.01 -0.17 -0.55 8.43 7.73 1x0vA1 GLY 47 HA2 -0.00 -0.02 0.24 -0.51 4.01 3.71 1x0vA1 GLY 47 HA3 -0.00 0.12 0.43 -0.51 4.01 4.05 1x0vA1 LYS 48 H -0.01 0.05 -0.24 -0.55 8.42 7.67 1x0vA1 LYS 48 HA -0.01 0.13 0.53 -0.75 4.32 4.21 1x0vA1 LYS 48 HB2 -0.01 0.11 -0.11 -0.04 1.87 1.81 1x0vA1 LYS 48 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.73 1x0vA1 LYS 48 HG2 -0.01 0.08 0.01 -0.04 1.46 1.50 1x0vA1 LYS 48 HG3 -0.01 0.15 -0.48 -0.04 1.46 1.08 1x0vA1 LYS 48 HD2 -0.01 -0.00 -0.05 -0.04 1.69 1.58 1x0vA1 LYS 48 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.55 1x0vA1 LYS 48 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 1x0vA1 LYS 48 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1x0vA1 LYS 49 H -0.02 0.19 0.13 -0.55 8.42 8.17 1x0vA1 LYS 49 HA -0.02 0.27 0.79 -0.75 4.32 4.61 1x0vA1 LYS 49 HB2 -0.03 -0.13 0.13 -0.04 1.87 1.80 1x0vA1 LYS 49 HB3 -0.04 0.00 0.14 -0.04 1.79 1.86 1x0vA1 LYS 49 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.36 1x0vA1 LYS 49 HG3 -0.02 0.07 0.06 -0.04 1.46 1.53 1x0vA1 LYS 49 HD2 -0.02 0.06 -0.02 -0.04 1.69 1.66 1x0vA1 LYS 49 HD3 -0.03 0.01 0.01 -0.04 1.68 1.63 1x0vA1 LYS 49 HE2 -0.04 -0.02 -0.01 -0.04 2.99 2.88 1x0vA1 LYS 49 HE3 -0.02 -0.01 -0.14 -0.04 2.99 2.78 1x0vA1 LEU 50 H -0.02 0.50 0.38 -0.55 8.37 8.68 1x0vA1 LEU 50 HA -0.00 0.11 0.41 -0.75 4.35 4.12 1x0vA1 LEU 50 HB2 0.03 0.04 0.09 -0.04 1.64 1.76 1x0vA1 LEU 50 HB3 -0.02 -0.12 0.18 -0.04 1.64 1.64 1x0vA1 LEU 50 HG 0.00 0.03 -0.19 -0.04 1.64 1.44 1x0vA1 LEU 50 HD13 0.05 -0.01 0.04 -0.04 0.93 0.97 1x0vA1 LEU 50 HD23 0.12 0.03 -0.07 -0.04 0.89 0.94 1x0vA1 THR 51 H -0.05 0.06 -0.08 -0.55 8.28 7.66 1x0vA1 THR 51 HA -0.05 0.11 0.34 -0.75 4.39 4.03 1x0vA1 THR 51 HB -0.04 0.21 -0.06 -0.04 4.32 4.38 1x0vA1 THR 51 HG23 -0.09 -0.02 -0.05 -0.04 1.22 1.01 1x0vA1 GLU 52 H -0.03 0.04 -0.29 -0.55 8.60 7.78 1x0vA1 GLU 52 HA -0.03 0.15 0.48 -0.75 4.29 4.13 1x0vA1 GLU 52 HB2 -0.03 0.05 0.08 -0.04 2.09 2.15 1x0vA1 GLU 52 HB3 -0.03 0.07 0.08 -0.04 1.99 2.06 1x0vA1 GLU 52 HG2 -0.02 0.06 0.01 -0.04 2.34 2.35 1x0vA1 GLU 52 HG3 -0.03 -0.15 0.07 -0.04 2.34 2.19 1x0vA1 ILE 53 H -0.03 0.31 -0.28 -0.55 8.25 7.69 1x0vA1 ILE 53 HA -0.05 0.07 0.50 -0.75 4.18 3.95 1x0vA1 ILE 53 HB -0.02 0.13 0.21 -0.04 1.89 2.17 1x0vA1 ILE 53 HG12 -0.02 0.00 -0.01 -0.04 1.49 1.42 1x0vA1 ILE 53 HG13 -0.02 0.09 0.00 -0.04 1.21 1.24 1x0vA1 ILE 53 HG23 -0.02 0.01 -0.10 -0.04 0.93 0.77 1x0vA1 ILE 53 HD13 -0.01 -0.02 -0.10 -0.04 0.88 0.71 1x0vA1 ILE 54 H -0.04 0.43 0.05 -0.55 8.25 8.14 1x0vA1 ILE 54 HA -0.03 0.13 0.54 -0.75 4.18 4.07 1x0vA1 ILE 54 HB -0.03 0.01 0.18 -0.04 1.89 2.01 1x0vA1 ILE 54 HG12 0.01 0.05 -0.05 -0.04 1.49 1.45 1x0vA1 ILE 54 HG13 -0.00 0.00 0.12 -0.04 1.21 1.29 1x0vA1 ILE 54 HG23 0.01 0.01 -0.19 -0.04 0.93 0.72 1x0vA1 ILE 54 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.69 1x0vA1 ASN 55 H -0.06 0.44 -0.12 -0.55 8.53 8.25 1x0vA1 ASN 55 HA -0.03 0.19 0.49 -0.75 4.76 4.65 1x0vA1 ASN 55 HB2 -0.04 -0.00 0.15 -0.04 2.88 2.95 1x0vA1 ASN 55 HB3 -0.01 0.00 0.12 -0.04 2.79 2.87 1x0vA1 ASN 55 HD21 -0.00 0.40 0.17 -0.04 7.03 7.56 1x0vA1 ASN 55 HD22 -0.01 -0.11 0.02 -0.04 7.74 7.59 1x0vA1 THR 56 H -0.16 0.06 -0.61 -0.55 8.28 7.02 1x0vA1 THR 56 HA -0.17 0.17 0.89 -0.75 4.39 4.52 1x0vA1 THR 56 HB -0.09 -0.04 0.21 -0.04 4.32 4.36 1x0vA1 THR 56 HG23 -0.06 -0.03 -0.04 -0.04 1.22 1.06 1x0vA1 GLN 57 H -0.18 0.74 0.21 -0.55 8.47 8.69 1x0vA1 GLN 57 HA -0.11 0.22 1.01 -0.75 4.36 4.73 1x0vA1 GLN 57 HB2 -0.06 0.06 0.11 -0.04 2.15 2.23 1x0vA1 GLN 57 HB3 -0.03 -0.04 0.08 -0.04 2.02 1.99 1x0vA1 GLN 57 HG2 -0.03 -0.02 0.01 -0.04 2.40 2.33 1x0vA1 GLN 57 HG3 -0.06 0.01 -0.21 -0.04 2.39 2.09 1x0vA1 GLN 57 HE21 -0.02 -0.05 -0.02 -0.04 6.97 6.84 1x0vA1 GLN 57 HE22 -0.02 0.01 -0.01 -0.04 7.69 7.63 1x0vA1 HIS 58 H -0.43 0.32 -0.06 -0.55 8.41 7.69 1x0vA1 HIS 58 HA -0.00 0.21 0.42 -0.75 4.63 4.50 1x0vA1 HIS 58 HB2 0.00 0.05 -0.04 -0.04 3.26 3.24 1x0vA1 HIS 58 HB3 0.00 0.14 0.13 -0.04 3.20 3.43 1x0vA1 HIS 58 HD2 -0.00 -0.06 -0.17 -0.04 6.97 6.70 1x0vA1 HIS 58 HE1 -0.01 0.03 0.10 -0.04 7.75 7.83 1x0vA1 GLU 59 H 0.00 0.26 0.08 -0.55 8.60 8.39 1x0vA1 GLU 59 HA 0.06 0.16 0.48 -0.75 4.29 4.23 1x0vA1 GLU 59 HB2 0.03 -0.05 0.09 -0.04 2.09 2.12 1x0vA1 GLU 59 HB3 0.04 0.22 0.01 -0.04 1.99 2.22 1x0vA1 GLU 59 HG2 -0.00 -0.00 -0.30 -0.04 2.34 1.99 1x0vA1 GLU 59 HG3 0.00 -0.19 -0.17 -0.04 2.34 1.94 1x0vA1 ASN 60 H 0.06 0.39 -0.05 -0.55 8.53 8.38 1x0vA1 ASN 60 HA 0.06 0.10 0.66 -0.75 4.76 4.83 1x0vA1 ASN 60 HB2 0.05 0.08 -0.08 -0.04 2.88 2.89 1x0vA1 ASN 60 HB3 0.09 0.08 0.12 -0.04 2.79 3.03 1x0vA1 ASN 60 HD21 0.08 -0.01 0.07 -0.04 7.03 7.12 1x0vA1 ASN 60 HD22 0.04 0.11 0.05 -0.04 7.74 7.90 1x0vA1 VAL 61 H 0.02 0.22 -0.19 -0.55 8.24 7.74 1x0vA1 VAL 61 HA 0.03 0.25 0.02 -0.75 4.13 3.68 1x0vA1 VAL 61 HB -0.01 0.00 0.02 -0.04 2.12 2.09 1x0vA1 VAL 61 HG13 0.00 -0.00 0.03 -0.04 0.97 0.96 1x0vA1 VAL 61 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.80 1x0vA1 LYS 62 H -0.03 0.03 -0.45 -0.55 8.42 7.42 1x0vA1 LYS 62 HA -0.16 0.10 0.39 -0.75 4.32 3.90 1x0vA1 LYS 62 HB2 -0.15 -0.02 0.02 -0.04 1.87 1.68 1x0vA1 LYS 62 HB3 -0.23 -0.04 -0.01 -0.04 1.79 1.48 1x0vA1 LYS 62 HG2 -1.33 0.02 -0.27 -0.04 1.46 -0.16 1x0vA1 LYS 62 HG3 -0.37 0.03 0.02 -0.04 1.46 1.09 1x0vA1 LYS 62 HD2 -0.13 -0.02 -0.03 -0.04 1.69 1.47 1x0vA1 LYS 62 HD3 -0.13 -0.03 -0.06 -0.04 1.68 1.42 1x0vA1 LYS 62 HE2 -0.23 0.01 -0.04 -0.04 2.99 2.69 1x0vA1 LYS 62 HE3 -0.16 0.01 -0.01 -0.04 2.99 2.79 1x0vA1 TYR 63 H 0.07 0.25 -0.20 -0.55 8.29 7.85 1x0vA1 TYR 63 HA 0.02 0.17 0.86 -0.75 4.56 4.86 1x0vA1 TYR 63 HB2 0.02 0.18 -0.02 -0.04 3.06 3.20 1x0vA1 TYR 63 HB3 0.03 -0.22 -0.29 -0.04 2.98 2.46 1x0vA1 TYR 63 HD2 0.01 -0.02 -0.01 -0.04 7.15 7.09 1x0vA1 TYR 63 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.76 1x0vA1 LEU 64 H 0.11 0.56 -0.08 -0.55 8.37 8.41 1x0vA1 LEU 64 HA 0.11 0.15 0.76 -0.75 4.35 4.62 1x0vA1 LEU 64 HB2 0.11 -0.01 -0.12 -0.04 1.64 1.57 1x0vA1 LEU 64 HB3 0.10 -0.05 0.04 -0.04 1.64 1.69 1x0vA1 LEU 64 HG 0.18 0.07 -0.22 -0.04 1.64 1.63 1x0vA1 LEU 64 HD13 0.09 0.03 -0.02 -0.04 0.93 0.99 1x0vA1 LEU 64 HD23 -0.00 -0.02 -0.27 -0.04 0.89 0.56 1x0vA1 PRO 65 HA 0.02 -0.06 0.53 -0.51 4.44 4.41 1x0vA1 PRO 65 HB2 0.01 0.01 -0.04 -0.04 2.28 2.21 1x0vA1 PRO 65 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 1x0vA1 PRO 65 HG2 0.02 -0.01 -0.00 -0.04 2.03 1.99 1x0vA1 PRO 65 HG3 -0.00 0.19 -0.07 -0.04 2.03 2.10 1x0vA1 PRO 65 HD2 0.08 0.06 0.06 -0.04 3.68 3.84 1x0vA1 PRO 65 HD3 0.06 0.22 -0.45 -0.04 3.65 3.45 1x0vA1 GLY 66 H -0.03 0.06 0.17 -0.55 8.43 8.09 1x0vA1 GLY 66 HA2 -0.12 -0.03 0.30 -0.51 4.01 3.65 1x0vA1 GLY 66 HA3 -0.22 0.10 0.42 -0.51 4.01 3.79 1x0vA1 HIS 67 H 0.03 0.20 -0.10 -0.55 8.41 7.99 1x0vA1 HIS 67 HA 0.01 0.15 0.92 -0.75 4.63 4.96 1x0vA1 HIS 67 HB2 0.02 -0.05 -0.16 -0.04 3.26 3.03 1x0vA1 HIS 67 HB3 0.01 0.18 -0.00 -0.04 3.20 3.34 1x0vA1 HIS 67 HD2 0.01 -0.02 0.03 -0.04 6.97 6.95 1x0vA1 HIS 67 HE1 0.02 -0.05 -0.13 -0.04 7.75 7.55 1x0vA1 LYS 68 H 0.11 0.12 0.17 -0.55 8.42 8.26 1x0vA1 LYS 68 HA 0.07 0.18 0.87 -0.75 4.32 4.69 1x0vA1 LYS 68 HB2 0.05 -0.08 0.05 -0.04 1.87 1.86 1x0vA1 LYS 68 HB3 0.06 0.21 0.17 -0.04 1.79 2.20 1x0vA1 LYS 68 HG2 0.04 -0.13 -0.02 -0.04 1.46 1.31 1x0vA1 LYS 68 HG3 0.04 -0.04 0.03 -0.04 1.46 1.45 1x0vA1 LYS 68 HD2 0.07 0.33 0.12 -0.04 1.69 2.17 1x0vA1 LYS 68 HD3 0.04 -0.12 -0.06 -0.04 1.68 1.50 1x0vA1 LYS 68 HE2 0.02 -0.12 -0.03 -0.04 2.99 2.82 1x0vA1 LYS 68 HE3 0.04 -0.03 0.01 -0.04 2.99 2.97 1x0vA1 LEU 69 H 0.08 0.74 0.22 -0.55 8.37 8.87 1x0vA1 LEU 69 HA 0.01 0.15 0.72 -0.75 4.35 4.48 1x0vA1 LEU 69 HB2 0.07 -0.04 -0.16 -0.04 1.64 1.47 1x0vA1 LEU 69 HB3 0.01 0.09 -0.07 -0.04 1.64 1.64 1x0vA1 LEU 69 HG 0.05 -0.13 -0.33 -0.04 1.64 1.19 1x0vA1 LEU 69 HD13 0.02 -0.02 -0.19 -0.04 0.93 0.70 1x0vA1 LEU 69 HD23 -0.00 0.01 -0.12 -0.04 0.89 0.74 1x0vA1 PRO 70 HA -0.06 0.10 0.47 -0.51 4.44 4.44 1x0vA1 PRO 70 HB2 -0.05 -0.05 0.03 -0.04 2.28 2.16 1x0vA1 PRO 70 HB3 -0.05 0.07 -0.01 -0.04 2.02 1.99 1x0vA1 PRO 70 HG2 -0.05 0.12 0.10 -0.04 2.03 2.15 1x0vA1 PRO 70 HG3 -0.04 0.04 0.04 -0.04 2.03 2.04 1x0vA1 PRO 70 HD2 -0.04 0.12 0.06 -0.04 3.68 3.77 1x0vA1 PRO 70 HD3 -0.03 0.11 0.16 -0.04 3.65 3.85 1x0vA1 PRO 71 HA -0.83 0.13 0.41 -0.51 4.44 3.64 1x0vA1 PRO 71 HB2 -0.18 -0.01 0.01 -0.04 2.28 2.06 1x0vA1 PRO 71 HB3 -0.43 0.02 0.10 -0.04 2.02 1.67 1x0vA1 PRO 71 HG2 -0.13 -0.02 0.09 -0.04 2.03 1.93 1x0vA1 PRO 71 HG3 -0.26 0.08 0.10 -0.04 2.03 1.92 1x0vA1 PRO 71 HD2 -0.10 0.07 0.20 -0.04 3.68 3.82 1x0vA1 PRO 71 HD3 -0.10 0.16 0.26 -0.04 3.65 3.94 1x0vA1 ASN 72 H -0.09 0.06 -0.38 -0.55 8.53 7.58 1x0vA1 ASN 72 HA -0.04 0.06 0.51 -0.75 4.76 4.53 1x0vA1 ASN 72 HB2 -0.02 0.23 0.16 -0.04 2.88 3.20 1x0vA1 ASN 72 HB3 -0.04 -0.10 0.04 -0.04 2.79 2.66 1x0vA1 ASN 72 HD21 -0.03 0.35 0.17 -0.04 7.03 7.47 1x0vA1 ASN 72 HD22 -0.02 0.51 0.15 -0.04 7.74 8.34 1x0vA1 VAL 73 H -0.04 0.43 -0.31 -0.55 8.24 7.77 1x0vA1 VAL 73 HA -0.02 0.27 0.88 -0.75 4.13 4.51 1x0vA1 VAL 73 HB -0.01 0.06 0.05 -0.04 2.12 2.18 1x0vA1 VAL 73 HG13 -0.02 -0.04 -0.23 -0.04 0.97 0.64 1x0vA1 VAL 73 HG23 -0.05 -0.01 0.00 -0.04 0.95 0.85 1x0vA1 VAL 74 H 0.00 0.71 0.33 -0.55 8.24 8.73 1x0vA1 VAL 74 HA 0.04 0.16 0.87 -0.75 4.13 4.45 1x0vA1 VAL 74 HB 0.01 -0.04 0.04 -0.04 2.12 2.09 1x0vA1 VAL 74 HG13 0.02 -0.02 -0.24 -0.04 0.97 0.69 1x0vA1 VAL 74 HG23 0.02 0.05 -0.14 -0.04 0.95 0.84 1x0vA1 ALA 75 H 0.01 0.18 0.09 -0.55 8.40 8.14 1x0vA1 ALA 75 HA -0.03 0.11 0.47 -0.75 4.34 4.13 1x0vA1 ALA 75 HB3 -0.04 0.00 0.08 -0.04 1.41 1.41 1x0vA1 VAL 76 H 0.00 0.27 0.22 -0.55 8.24 8.18 1x0vA1 VAL 76 HA 0.02 0.18 0.84 -0.75 4.13 4.43 1x0vA1 VAL 76 HB 0.11 0.03 0.18 -0.04 2.12 2.39 1x0vA1 VAL 76 HG13 0.08 -0.01 -0.17 -0.04 0.97 0.83 1x0vA1 VAL 76 HG23 0.03 0.09 -0.22 -0.04 0.95 0.81 1x0vA1 PRO 77 HA -0.08 0.34 0.53 -0.51 4.44 4.72 1x0vA1 PRO 77 HB2 -0.02 0.00 0.06 -0.04 2.28 2.29 1x0vA1 PRO 77 HB3 -0.06 -0.08 0.15 -0.04 2.02 1.99 1x0vA1 PRO 77 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 1x0vA1 PRO 77 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1x0vA1 PRO 77 HD2 0.02 0.17 0.21 -0.04 3.68 4.05 1x0vA1 PRO 77 HD3 -0.01 0.16 0.09 -0.04 3.65 3.85 1x0vA1 ASP 78 H 0.13 0.15 -0.18 -0.55 8.40 7.95 1x0vA1 ASP 78 HA 0.19 0.14 0.79 -0.75 4.63 5.00 1x0vA1 ASP 78 HB2 0.05 0.06 0.02 -0.04 2.71 2.80 1x0vA1 ASP 78 HB3 0.06 0.02 0.09 -0.04 2.70 2.84 1x0vA1 VAL 79 H -0.12 0.18 0.11 -0.55 8.24 7.87 1x0vA1 VAL 79 HA -0.18 0.17 0.30 -0.75 4.13 3.66 1x0vA1 VAL 79 HB -1.56 -0.01 0.05 -0.04 2.12 0.56 1x0vA1 VAL 79 HG13 -0.34 0.01 -0.14 -0.04 0.97 0.46 1x0vA1 VAL 79 HG23 -0.70 0.02 -0.07 -0.04 0.95 0.16 1x0vA1 VAL 80 H -0.07 0.06 -0.12 -0.55 8.24 7.56 1x0vA1 VAL 80 HA -0.00 0.18 0.35 -0.75 4.13 3.90 1x0vA1 VAL 80 HB 0.01 -0.13 0.04 -0.04 2.12 2.00 1x0vA1 VAL 80 HG13 0.00 0.04 -0.11 -0.04 0.97 0.86 1x0vA1 VAL 80 HG23 0.11 0.01 -0.06 -0.04 0.95 0.98 1x0vA1 GLN 81 H 0.01 -0.02 -0.33 -0.55 8.47 7.59 1x0vA1 GLN 81 HA 0.00 0.11 0.41 -0.75 4.36 4.12 1x0vA1 GLN 81 HB2 0.04 -0.04 0.03 -0.04 2.15 2.14 1x0vA1 GLN 81 HB3 0.02 0.05 -0.08 -0.04 2.02 1.98 1x0vA1 GLN 81 HG2 -0.00 0.07 -0.01 -0.04 2.40 2.41 1x0vA1 GLN 81 HG3 0.00 -0.06 -0.03 -0.04 2.39 2.26 1x0vA1 GLN 81 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.91 1x0vA1 GLN 81 HE22 -0.01 0.02 -0.02 -0.04 7.69 7.65 1x0vA1 ALA 82 H 0.07 0.42 -0.17 -0.55 8.40 8.17 1x0vA1 ALA 82 HA 0.06 0.03 0.46 -0.75 4.34 4.14 1x0vA1 ALA 82 HB3 0.16 0.01 0.03 -0.04 1.41 1.56 1x0vA1 ALA 83 H 0.00 0.39 -0.35 -0.55 8.40 7.89 1x0vA1 ALA 83 HA -0.01 0.16 0.78 -0.75 4.34 4.51 1x0vA1 ALA 83 HB3 -0.03 -0.01 -0.06 -0.04 1.41 1.28 1x0vA1 GLU 84 H 0.01 0.68 0.10 -0.55 8.60 8.84 1x0vA1 GLU 84 HA 0.02 0.21 0.42 -0.75 4.29 4.19 1x0vA1 GLU 84 HB2 -0.01 -0.07 0.02 -0.04 2.09 1.99 1x0vA1 GLU 84 HB3 -0.01 0.02 0.15 -0.04 1.99 2.11 1x0vA1 GLU 84 HG2 -0.00 0.13 0.20 -0.04 2.34 2.63 1x0vA1 GLU 84 HG3 -0.00 -0.08 -0.01 -0.04 2.34 2.20 1x0vA1 ASP 85 H 0.00 0.11 -0.40 -0.55 8.40 7.57 1x0vA1 ASP 85 HA 0.00 0.17 0.80 -0.75 4.63 4.85 1x0vA1 ASP 85 HB2 0.00 0.04 -0.02 -0.04 2.71 2.69 1x0vA1 ASP 85 HB3 0.00 -0.02 0.06 -0.04 2.70 2.70 1x0vA1 ALA 86 H 0.00 0.55 -0.13 -0.55 8.40 8.27 1x0vA1 ALA 86 HA 0.00 -0.00 0.34 -0.75 4.34 3.93 1x0vA1 ALA 86 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.33 1x0vA1 ASP 87 H 0.02 0.60 0.40 -0.55 8.40 8.87 1x0vA1 ASP 87 HA 0.02 0.07 0.72 -0.75 4.63 4.70 1x0vA1 ASP 87 HB2 0.05 0.02 0.17 -0.04 2.71 2.90 1x0vA1 ASP 87 HB3 0.03 -0.00 0.06 -0.04 2.70 2.75 1x0vA1 ILE 88 H 0.01 0.41 0.28 -0.55 8.25 8.39 1x0vA1 ILE 88 HA 0.01 0.28 0.94 -0.75 4.18 4.65 1x0vA1 ILE 88 HB -0.00 -0.02 0.06 -0.04 1.89 1.89 1x0vA1 ILE 88 HG12 0.05 0.05 -0.09 -0.04 1.49 1.45 1x0vA1 ILE 88 HG13 0.07 -0.09 -0.42 -0.04 1.21 0.73 1x0vA1 ILE 88 HG23 -0.04 -0.01 -0.28 -0.04 0.93 0.56 1x0vA1 ILE 88 HD13 0.15 -0.00 -0.16 -0.04 0.88 0.83 1x0vA1 LEU 89 H -0.04 0.76 0.32 -0.55 8.37 8.86 1x0vA1 LEU 89 HA -0.23 0.25 1.03 -0.75 4.35 4.65 1x0vA1 LEU 89 HB2 -0.13 0.04 0.07 -0.04 1.64 1.57 1x0vA1 LEU 89 HB3 -0.94 -0.08 -0.11 -0.04 1.64 0.47 1x0vA1 LEU 89 HG -0.15 0.03 -0.07 -0.04 1.64 1.41 1x0vA1 LEU 89 HD13 0.00 -0.00 -0.29 -0.04 0.93 0.60 1x0vA1 LEU 89 HD23 -0.02 -0.02 -0.14 -0.04 0.89 0.67 1x0vA1 ILE 90 H -0.29 0.69 0.31 -0.55 8.25 8.40 1x0vA1 ILE 90 HA -0.13 0.21 0.81 -0.75 4.18 4.31 1x0vA1 ILE 90 HB -0.18 -0.05 0.17 -0.04 1.89 1.79 1x0vA1 ILE 90 HG12 -0.12 0.02 -0.21 -0.04 1.49 1.15 1x0vA1 ILE 90 HG13 -0.15 0.03 -0.23 -0.04 1.21 0.82 1x0vA1 ILE 90 HG23 -0.15 -0.02 -0.25 -0.04 0.93 0.47 1x0vA1 ILE 90 HD13 -0.17 0.01 -0.17 -0.04 0.88 0.51 1x0vA1 PHE 91 H 0.09 0.77 0.36 -0.55 8.34 9.01 1x0vA1 PHE 91 HA 0.03 0.19 0.87 -0.75 4.62 4.95 1x0vA1 PHE 91 HB2 0.01 -0.08 0.23 -0.04 3.15 3.27 1x0vA1 PHE 91 HB3 0.03 -0.09 0.06 -0.04 3.06 3.02 1x0vA1 PHE 91 HD2 0.00 0.01 -0.10 -0.04 7.28 7.16 1x0vA1 PHE 91 HE2 -0.02 0.02 -0.12 -0.04 7.38 7.22 1x0vA1 PHE 91 HZ -0.02 0.07 -0.17 -0.04 7.32 7.17 1x0vA1 VAL 92 H 0.13 0.83 0.17 -0.55 8.24 8.82 1x0vA1 VAL 92 HA 0.12 0.02 0.57 -0.75 4.13 4.09 1x0vA1 VAL 92 HB -0.09 0.10 -0.43 -0.04 2.12 1.66 1x0vA1 VAL 92 HG13 -0.09 0.02 -0.23 -0.04 0.97 0.63 1x0vA1 VAL 92 HG23 -0.07 -0.03 -0.12 -0.04 0.95 0.68 1x0vA1 VAL 93 H 0.18 0.15 0.04 -0.55 8.24 8.06 1x0vA1 VAL 93 HA 0.17 0.10 0.99 -0.75 4.13 4.63 1x0vA1 VAL 93 HB 0.40 0.01 0.02 -0.04 2.12 2.51 1x0vA1 VAL 93 HG13 0.46 0.08 -0.18 -0.04 0.97 1.28 1x0vA1 VAL 93 HG23 0.23 -0.01 -0.20 -0.04 0.95 0.93 1x0vA1 PRO 94 HA 0.02 0.06 0.47 -0.51 4.44 4.48 1x0vA1 PRO 94 HB2 -0.36 -0.05 0.12 -0.04 2.28 1.94 1x0vA1 PRO 94 HB3 -0.14 0.06 0.15 -0.04 2.02 2.05 1x0vA1 PRO 94 HG2 -0.20 0.10 0.13 -0.04 2.03 2.02 1x0vA1 PRO 94 HG3 -0.06 0.05 0.12 -0.04 2.03 2.11 1x0vA1 PRO 94 HD2 0.11 0.12 0.25 -0.04 3.68 4.12 1x0vA1 PRO 94 HD3 0.04 0.11 0.24 -0.04 3.65 4.01 1x0vA1 HIS 95 H 0.10 0.18 0.19 -0.55 8.41 8.33 1x0vA1 HIS 95 HA 0.02 0.09 0.33 -0.75 4.63 4.31 1x0vA1 HIS 95 HB2 -0.01 0.03 0.14 -0.04 3.26 3.38 1x0vA1 HIS 95 HB3 -0.03 -0.02 0.07 -0.04 3.20 3.18 1x0vA1 HIS 95 HD2 -0.02 -0.02 0.02 -0.04 6.97 6.90 1x0vA1 HIS 95 HE1 -0.01 -0.02 -0.03 -0.04 7.75 7.65 1x0vA1 GLN 96 H -0.03 0.06 -0.26 -0.55 8.47 7.69 1x0vA1 GLN 96 HA -0.04 0.08 0.33 -0.75 4.36 3.98 1x0vA1 GLN 96 HB2 -0.05 0.05 0.10 -0.04 2.15 2.21 1x0vA1 GLN 96 HB3 -0.12 -0.03 0.11 -0.04 2.02 1.94 1x0vA1 GLN 96 HG2 -0.56 -0.09 -0.04 -0.04 2.40 1.67 1x0vA1 GLN 96 HG3 -0.33 0.04 -0.25 -0.04 2.39 1.81 1x0vA1 GLN 96 HE21 -0.15 0.06 0.01 -0.04 6.97 6.86 1x0vA1 GLN 96 HE22 -0.08 0.01 -0.02 -0.04 7.69 7.56 1x0vA1 PHE 97 H 0.10 0.50 -0.28 -0.55 8.34 8.10 1x0vA1 PHE 97 HA 0.04 0.11 0.72 -0.75 4.62 4.73 1x0vA1 PHE 97 HB2 0.14 0.14 0.03 -0.04 3.15 3.41 1x0vA1 PHE 97 HB3 0.17 -0.04 0.05 -0.04 3.06 3.21 1x0vA1 PHE 97 HD2 0.09 0.02 -0.10 -0.04 7.28 7.25 1x0vA1 PHE 97 HE2 -0.32 0.03 -0.00 -0.04 7.38 7.05 1x0vA1 PHE 97 HZ -0.97 0.05 0.00 -0.04 7.32 6.37 1x0vA1 ILE 98 H 0.20 0.49 -0.17 -0.55 8.25 8.21 1x0vA1 ILE 98 HA 0.09 0.05 0.24 -0.75 4.18 3.81 1x0vA1 ILE 98 HB 0.02 -0.01 0.02 -0.04 1.89 1.89 1x0vA1 ILE 98 HG12 0.07 0.00 -0.32 -0.04 1.49 1.20 1x0vA1 ILE 98 HG13 -0.01 0.00 -0.36 -0.04 1.21 0.80 1x0vA1 ILE 98 HG23 0.15 0.11 0.05 -0.04 0.93 1.20 1x0vA1 ILE 98 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 1x0vA1 GLY 99 H 0.09 0.18 -0.35 -0.55 8.43 7.80 1x0vA1 GLY 99 HA2 0.00 0.13 0.40 -0.51 4.01 4.03 1x0vA1 GLY 99 HA3 0.03 0.06 0.25 -0.51 4.01 3.84 1x0vA1 LYS 100 H 0.05 0.14 -0.06 -0.55 8.42 7.99 1x0vA1 LYS 100 HA -0.02 0.07 0.38 -0.75 4.32 4.00 1x0vA1 LYS 100 HB2 0.02 0.02 0.15 -0.04 1.87 2.01 1x0vA1 LYS 100 HB3 -0.06 0.01 0.17 -0.04 1.79 1.87 1x0vA1 LYS 100 HG2 -0.07 -0.01 -0.06 -0.04 1.46 1.27 1x0vA1 LYS 100 HG3 -0.03 0.01 0.02 -0.04 1.46 1.42 1x0vA1 LYS 100 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 1x0vA1 LYS 100 HD3 0.02 0.01 0.01 -0.04 1.68 1.67 1x0vA1 LYS 100 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1x0vA1 LYS 100 HE3 0.02 -0.02 0.04 -0.04 2.99 2.99 1x0vA1 ILE 101 H -0.07 0.44 -0.11 -0.55 8.25 7.96 1x0vA1 ILE 101 HA -0.27 -0.05 0.27 -0.75 4.18 3.37 1x0vA1 ILE 101 HB -0.04 0.09 0.03 -0.04 1.89 1.93 1x0vA1 ILE 101 HG12 -0.77 -0.03 -0.03 -0.04 1.49 0.62 1x0vA1 ILE 101 HG13 -0.42 -0.05 0.03 -0.04 1.21 0.72 1x0vA1 ILE 101 HG23 -0.03 0.01 -0.25 -0.04 0.93 0.62 1x0vA1 ILE 101 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.70 1x0vA1 CYS 102 H -0.05 0.45 -0.38 -0.55 8.50 7.97 1x0vA1 CYS 102 HA -0.07 0.02 0.43 -0.75 4.58 4.20 1x0vA1 CYS 102 HB2 -0.05 0.12 0.18 -0.04 2.97 3.18 1x0vA1 CYS 102 HB3 -0.06 -0.02 -0.02 -0.04 2.97 2.82 1x0vA1 ASP 103 H -0.06 0.56 -0.07 -0.55 8.40 8.28 1x0vA1 ASP 103 HA -0.07 0.12 0.68 -0.75 4.63 4.61 1x0vA1 ASP 103 HB2 -0.04 -0.04 0.09 -0.04 2.71 2.67 1x0vA1 ASP 103 HB3 -0.04 -0.04 0.08 -0.04 2.70 2.67 1x0vA1 GLN 104 H -0.10 0.39 -0.10 -0.55 8.47 8.12 1x0vA1 GLN 104 HA -0.08 0.09 0.45 -0.75 4.36 4.07 1x0vA1 GLN 104 HB2 -0.15 0.04 0.04 -0.04 2.15 2.05 1x0vA1 GLN 104 HB3 -0.08 -0.10 -0.01 -0.04 2.02 1.79 1x0vA1 GLN 104 HG2 -0.05 0.01 -0.02 -0.04 2.40 2.30 1x0vA1 GLN 104 HG3 -0.08 0.10 -0.05 -0.04 2.39 2.32 1x0vA1 GLN 104 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.84 1x0vA1 GLN 104 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.61 1x0vA1 LEU 105 H -0.10 0.38 -0.19 -0.55 8.37 7.91 1x0vA1 LEU 105 HA -0.04 0.07 0.50 -0.75 4.35 4.12 1x0vA1 LEU 105 HB2 -0.04 0.08 -0.02 -0.04 1.64 1.63 1x0vA1 LEU 105 HB3 0.00 -0.02 -0.12 -0.04 1.64 1.46 1x0vA1 LEU 105 HG -0.12 -0.06 -0.10 -0.04 1.64 1.31 1x0vA1 LEU 105 HD13 0.03 -0.01 -0.16 -0.04 0.93 0.74 1x0vA1 LEU 105 HD23 -0.03 0.02 -0.23 -0.04 0.89 0.60 1x0vA1 LYS 106 H -0.12 0.26 -0.31 -0.55 8.42 7.70 1x0vA1 LYS 106 HA -0.07 0.01 0.38 -0.75 4.32 3.89 1x0vA1 LYS 106 HB2 -0.08 0.18 0.18 -0.04 1.87 2.11 1x0vA1 LYS 106 HB3 -0.12 -0.02 0.08 -0.04 1.79 1.69 1x0vA1 LYS 106 HG2 -0.07 -0.08 -0.06 -0.04 1.46 1.22 1x0vA1 LYS 106 HG3 -0.05 0.34 0.18 -0.04 1.46 1.88 1x0vA1 LYS 106 HD2 -0.06 -0.04 0.06 -0.04 1.69 1.61 1x0vA1 LYS 106 HD3 -0.06 -0.10 0.01 -0.04 1.68 1.49 1x0vA1 LYS 106 HE2 -0.04 0.35 0.16 -0.04 2.99 3.42 1x0vA1 LYS 106 HE3 -0.03 -0.13 0.04 -0.04 2.99 2.83 1x0vA1 GLY 107 H -0.05 0.18 0.21 -0.55 8.43 8.23 1x0vA1 GLY 107 HA2 -0.01 -0.01 0.39 -0.51 4.01 3.88 1x0vA1 GLY 107 HA3 -0.07 0.04 0.44 -0.51 4.01 3.92 1x0vA1 HIS 108 H -0.02 0.65 -0.31 -0.55 8.41 8.18 1x0vA1 HIS 108 HA -0.01 0.18 0.98 -0.75 4.63 5.03 1x0vA1 HIS 108 HB2 -0.02 0.08 0.06 -0.04 3.26 3.33 1x0vA1 HIS 108 HB3 -0.02 -0.12 0.20 -0.04 3.20 3.22 1x0vA1 HIS 108 HD2 -0.01 0.25 -0.34 -0.04 6.97 6.83 1x0vA1 HIS 108 HE1 -0.02 -0.11 -0.00 -0.04 7.75 7.57 1x0vA1 LEU 109 H 0.06 0.06 -0.11 -0.55 8.37 7.83 1x0vA1 LEU 109 HA 0.04 0.22 0.80 -0.75 4.35 4.66 1x0vA1 LEU 109 HB2 0.04 0.04 -0.06 -0.04 1.64 1.62 1x0vA1 LEU 109 HB3 0.04 0.04 0.01 -0.04 1.64 1.69 1x0vA1 LEU 109 HG 0.03 0.00 -0.14 -0.04 1.64 1.50 1x0vA1 LEU 109 HD13 0.07 0.00 -0.16 -0.04 0.93 0.81 1x0vA1 LEU 109 HD23 0.04 0.02 -0.24 -0.04 0.89 0.66 1x0vA1 LYS 110 H 0.02 0.26 0.13 -0.55 8.42 8.28 1x0vA1 LYS 110 HA 0.02 0.03 0.48 -0.75 4.32 4.09 1x0vA1 LYS 110 HB2 0.02 0.03 0.09 -0.04 1.87 1.96 1x0vA1 LYS 110 HB3 0.01 -0.15 0.06 -0.04 1.79 1.67 1x0vA1 LYS 110 HG2 0.01 -0.06 0.07 -0.04 1.46 1.44 1x0vA1 LYS 110 HG3 0.01 0.21 0.02 -0.04 1.46 1.66 1x0vA1 LYS 110 HD2 0.01 0.19 -0.07 -0.04 1.69 1.77 1x0vA1 LYS 110 HD3 0.01 0.04 -0.34 -0.04 1.68 1.35 1x0vA1 LYS 110 HE2 0.01 -0.13 -0.02 -0.04 2.99 2.81 1x0vA1 LYS 110 HE3 0.01 -0.05 0.01 -0.04 2.99 2.92 1x0vA1 ALA 111 H 0.01 0.09 0.18 -0.55 8.40 8.14 1x0vA1 ALA 111 HA 0.02 0.15 0.30 -0.75 4.34 4.06 1x0vA1 ALA 111 HB3 0.01 -0.01 0.12 -0.04 1.41 1.49 1x0vA1 ASN 112 H 0.01 0.01 -0.30 -0.55 8.53 7.70 1x0vA1 ASN 112 HA 0.02 0.29 1.05 -0.75 4.76 5.36 1x0vA1 ASN 112 HB2 0.01 -0.03 0.05 -0.04 2.88 2.88 1x0vA1 ASN 112 HB3 0.01 0.00 0.15 -0.04 2.79 2.92 1x0vA1 ASN 112 HD21 0.01 -0.03 -0.04 -0.04 7.03 6.93 1x0vA1 ASN 112 HD22 0.01 0.01 -0.02 -0.04 7.74 7.70 1x0vA1 ALA 113 H 0.02 0.37 -0.27 -0.55 8.40 7.98 1x0vA1 ALA 113 HA 0.03 0.10 0.41 -0.75 4.34 4.12 1x0vA1 ALA 113 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.38 1x0vA1 THR 114 H 0.03 0.50 0.31 -0.55 8.28 8.58 1x0vA1 THR 114 HA 0.05 0.16 0.89 -0.75 4.39 4.74 1x0vA1 THR 114 HB 0.04 -0.01 0.11 -0.04 4.32 4.42 1x0vA1 THR 114 HG23 0.03 0.02 -0.02 -0.04 1.22 1.22 1x0vA1 GLY 115 H 0.09 0.63 0.28 -0.55 8.43 8.88 1x0vA1 GLY 115 HA2 0.10 0.22 1.14 -0.51 4.01 4.95 1x0vA1 GLY 115 HA3 0.33 -0.07 0.31 -0.51 4.01 4.07 1x0vA1 ILE 116 H 0.15 0.59 0.39 -0.55 8.25 8.83 1x0vA1 ILE 116 HA 0.09 0.41 0.64 -0.75 4.18 4.57 1x0vA1 ILE 116 HB 0.04 0.06 -0.12 -0.04 1.89 1.83 1x0vA1 ILE 116 HG12 0.05 -0.05 -0.44 -0.04 1.49 1.01 1x0vA1 ILE 116 HG13 0.05 -0.06 -0.64 -0.04 1.21 0.52 1x0vA1 ILE 116 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.76 1x0vA1 ILE 116 HD13 0.03 -0.00 -0.31 -0.04 0.88 0.56 1x0vA1 SER 117 H 0.09 0.90 0.46 -0.55 8.46 9.36 1x0vA1 SER 117 HA 0.21 0.13 1.15 -0.75 4.49 5.22 1x0vA1 SER 117 HB2 0.05 0.03 0.10 -0.04 3.95 4.08 1x0vA1 SER 117 HB3 0.05 -0.00 0.23 -0.04 3.93 4.17 1x0vA1 LEU 118 H 0.13 0.75 0.39 -0.55 8.37 9.09 1x0vA1 LEU 118 HA 0.17 0.32 0.92 -0.75 4.35 5.01 1x0vA1 LEU 118 HB2 0.05 0.07 0.05 -0.04 1.64 1.77 1x0vA1 LEU 118 HB3 0.33 -0.08 0.11 -0.04 1.64 1.97 1x0vA1 LEU 118 HG 0.17 0.07 -0.03 -0.04 1.64 1.81 1x0vA1 LEU 118 HD13 0.01 -0.01 -0.47 -0.04 0.93 0.41 1x0vA1 LEU 118 HD23 -0.46 -0.00 -0.15 -0.04 0.89 0.23 1x0vA1 ILE 119 H 0.10 0.03 0.05 -0.55 8.25 7.87 1x0vA1 ILE 119 HA 0.10 0.02 0.50 -0.75 4.18 4.05 1x0vA1 ILE 119 HB -0.02 -0.05 0.04 -0.04 1.89 1.83 1x0vA1 ILE 119 HG12 0.10 0.10 -0.04 -0.04 1.49 1.61 1x0vA1 ILE 119 HG13 0.12 0.06 0.01 -0.04 1.21 1.35 1x0vA1 ILE 119 HG23 -0.08 -0.01 -0.17 -0.04 0.93 0.62 1x0vA1 ILE 119 HD13 0.06 -0.02 -0.08 -0.04 0.88 0.80 1x0vA1 LYS 120 H 0.02 0.10 0.13 -0.55 8.42 8.12 1x0vA1 LYS 120 HA -0.02 0.19 0.77 -0.75 4.32 4.50 1x0vA1 LYS 120 HB2 -0.03 -0.14 0.23 -0.04 1.87 1.89 1x0vA1 LYS 120 HB3 -0.03 0.33 -0.13 -0.04 1.79 1.91 1x0vA1 LYS 120 HG2 0.02 0.08 -0.24 -0.04 1.46 1.29 1x0vA1 LYS 120 HG3 0.02 0.01 0.07 -0.04 1.46 1.52 1x0vA1 LYS 120 HD2 -0.08 -0.12 0.08 -0.04 1.69 1.53 1x0vA1 LYS 120 HD3 -0.04 0.00 0.07 -0.04 1.68 1.67 1x0vA1 LYS 120 HE2 0.01 0.11 0.14 -0.04 2.99 3.21 1x0vA1 LYS 120 HE3 -0.12 -0.05 0.11 -0.04 2.99 2.88 1x0vA1 GLY 121 H -0.07 0.47 0.19 -0.55 8.43 8.47 1x0vA1 GLY 121 HA2 -0.06 0.08 0.41 -0.51 4.01 3.93 1x0vA1 GLY 121 HA3 -0.10 0.02 0.38 -0.51 4.01 3.80 1x0vA1 VAL 122 H -0.01 0.19 0.16 -0.55 8.24 8.04 1x0vA1 VAL 122 HA -0.04 0.10 0.93 -0.75 4.13 4.37 1x0vA1 VAL 122 HB -0.01 0.07 0.09 -0.04 2.12 2.22 1x0vA1 VAL 122 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.73 1x0vA1 VAL 122 HG23 -0.05 -0.00 -0.09 -0.04 0.95 0.76 1x0vA1 ASP 123 H 0.02 0.61 0.27 -0.55 8.40 8.74 1x0vA1 ASP 123 HA 0.18 0.01 0.60 -0.75 4.63 4.67 1x0vA1 ASP 123 HB2 0.02 -0.01 -0.06 -0.04 2.71 2.62 1x0vA1 ASP 123 HB3 0.02 0.06 0.08 -0.04 2.70 2.82 1x0vA1 GLU 124 H 0.08 0.09 0.18 -0.55 8.60 8.40 1x0vA1 GLU 124 HA -0.01 0.02 0.44 -0.75 4.29 3.99 1x0vA1 GLU 124 HB2 -0.07 0.03 -0.02 -0.04 2.09 2.00 1x0vA1 GLU 124 HB3 -0.08 -0.00 0.06 -0.04 1.99 1.92 1x0vA1 GLU 124 HG2 -0.41 -0.03 0.04 -0.04 2.34 1.89 1x0vA1 GLU 124 HG3 -0.11 -0.02 0.20 -0.04 2.34 2.37 1x0vA1 GLY 125 H -0.02 0.12 0.06 -0.55 8.43 8.05 1x0vA1 GLY 125 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 1x0vA1 GLY 125 HA3 -0.01 0.15 0.64 -0.51 4.01 4.28 1x0vA1 PRO 126 HA -0.02 -0.01 0.39 -0.51 4.44 4.30 1x0vA1 PRO 126 HB2 -0.01 0.08 -0.04 -0.04 2.28 2.28 1x0vA1 PRO 126 HB3 -0.01 -0.03 0.01 -0.04 2.02 1.96 1x0vA1 PRO 126 HG2 0.00 0.12 0.03 -0.04 2.03 2.14 1x0vA1 PRO 126 HG3 0.01 -0.11 -0.09 -0.04 2.03 1.80 1x0vA1 PRO 126 HD2 0.00 -0.04 -1.21 -0.04 3.68 2.39 1x0vA1 PRO 126 HD3 0.00 0.17 -0.30 -0.04 3.65 3.47 1x0vA1 ASN 127 H -0.03 0.08 0.33 -0.55 8.53 8.36 1x0vA1 ASN 127 HA -0.03 -0.05 0.38 -0.75 4.76 4.31 1x0vA1 ASN 127 HB2 -0.09 -0.04 0.17 -0.04 2.88 2.88 1x0vA1 ASN 127 HB3 -0.10 -0.01 -0.01 -0.04 2.79 2.62 1x0vA1 ASN 127 HD21 0.01 -0.11 0.04 -0.04 7.03 6.93 1x0vA1 ASN 127 HD22 -0.03 0.29 0.19 -0.04 7.74 8.15 1x0vA1 GLY 128 H -0.02 0.01 0.01 -0.55 8.43 7.88 1x0vA1 GLY 128 HA2 0.01 -0.04 0.37 -0.51 4.01 3.84 1x0vA1 GLY 128 HA3 0.01 0.18 0.70 -0.51 4.01 4.39 1x0vA1 LEU 129 H 0.04 0.13 0.12 -0.55 8.37 8.11 1x0vA1 LEU 129 HA 0.02 0.02 0.45 -0.75 4.35 4.09 1x0vA1 LEU 129 HB2 0.11 -0.00 0.10 -0.04 1.64 1.81 1x0vA1 LEU 129 HB3 0.10 0.13 0.14 -0.04 1.64 1.98 1x0vA1 LEU 129 HG 0.07 -0.09 -0.28 -0.04 1.64 1.30 1x0vA1 LEU 129 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 1x0vA1 LEU 129 HD23 0.20 0.01 -0.14 -0.04 0.89 0.92 1x0vA1 LYS 130 H 0.01 0.19 0.22 -0.55 8.42 8.28 1x0vA1 LYS 130 HA 0.02 0.19 0.89 -0.75 4.32 4.66 1x0vA1 LYS 130 HB2 0.01 0.23 -0.11 -0.04 1.87 1.95 1x0vA1 LYS 130 HB3 0.01 -0.10 0.07 -0.04 1.79 1.72 1x0vA1 LYS 130 HG2 -0.00 -0.07 -0.05 -0.04 1.46 1.29 1x0vA1 LYS 130 HG3 0.00 0.06 0.00 -0.04 1.46 1.48 1x0vA1 LYS 130 HD2 -0.00 0.06 -0.07 -0.04 1.69 1.63 1x0vA1 LYS 130 HD3 -0.00 -0.07 -0.10 -0.04 1.68 1.46 1x0vA1 LYS 130 HE2 -0.01 0.02 -0.09 -0.04 2.99 2.86 1x0vA1 LYS 130 HE3 -0.01 -0.08 -0.19 -0.04 2.99 2.67 1x0vA1 LEU 131 H 0.01 0.19 0.09 -0.55 8.37 8.12 1x0vA1 LEU 131 HA -0.01 0.12 0.62 -0.75 4.35 4.33 1x0vA1 LEU 131 HB2 -0.00 -0.04 0.12 -0.04 1.64 1.67 1x0vA1 LEU 131 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.65 1x0vA1 LEU 131 HG 0.02 0.05 0.02 -0.04 1.64 1.70 1x0vA1 LEU 131 HD13 0.02 0.02 0.03 -0.04 0.93 0.95 1x0vA1 LEU 131 HD23 0.02 0.02 -0.07 -0.04 0.89 0.83 1x0vA1 ILE 132 H -0.05 0.29 0.21 -0.55 8.25 8.15 1x0vA1 ILE 132 HA -0.05 0.10 0.37 -0.75 4.18 3.85 1x0vA1 ILE 132 HB -0.09 0.07 0.06 -0.04 1.89 1.88 1x0vA1 ILE 132 HG12 -0.17 0.01 -0.20 -0.04 1.49 1.09 1x0vA1 ILE 132 HG13 -0.13 0.01 -0.15 -0.04 1.21 0.90 1x0vA1 ILE 132 HG23 -0.11 0.01 -0.15 -0.04 0.93 0.63 1x0vA1 ILE 132 HD13 -0.48 0.02 -0.26 -0.04 0.88 0.12 1x0vA1 SER 133 H -0.04 0.12 -0.10 -0.55 8.46 7.89 1x0vA1 SER 133 HA -0.08 0.12 0.42 -0.75 4.49 4.19 1x0vA1 SER 133 HB2 -0.01 0.18 0.03 -0.04 3.95 4.10 1x0vA1 SER 133 HB3 -0.01 0.02 0.09 -0.04 3.93 3.99 1x0vA1 GLU 134 H -0.03 0.02 -0.49 -0.55 8.60 7.56 1x0vA1 GLU 134 HA -0.03 0.09 0.41 -0.75 4.29 4.01 1x0vA1 GLU 134 HB2 -0.01 0.15 0.16 -0.04 2.09 2.34 1x0vA1 GLU 134 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.95 1x0vA1 GLU 134 HG2 -0.01 0.06 0.02 -0.04 2.34 2.38 1x0vA1 GLU 134 HG3 -0.01 -0.09 0.00 -0.04 2.34 2.21 1x0vA1 VAL 135 H -0.04 0.41 -0.10 -0.55 8.24 7.96 1x0vA1 VAL 135 HA -0.04 0.04 0.30 -0.75 4.13 3.69 1x0vA1 VAL 135 HB -0.05 0.07 0.11 -0.04 2.12 2.22 1x0vA1 VAL 135 HG13 -0.03 -0.00 -0.16 -0.04 0.97 0.74 1x0vA1 VAL 135 HG23 -0.01 0.04 -0.08 -0.04 0.95 0.86 1x0vA1 ILE 136 H -0.12 0.43 -0.26 -0.55 8.25 7.75 1x0vA1 ILE 136 HA -0.18 0.04 0.42 -0.75 4.18 3.70 1x0vA1 ILE 136 HB -0.27 0.06 0.12 -0.04 1.89 1.76 1x0vA1 ILE 136 HG12 -0.33 -0.01 -0.02 -0.04 1.49 1.09 1x0vA1 ILE 136 HG13 -0.20 0.09 0.03 -0.04 1.21 1.09 1x0vA1 ILE 136 HG23 -0.79 0.01 -0.22 -0.04 0.93 -0.11 1x0vA1 ILE 136 HD13 -0.50 -0.03 -0.07 -0.04 0.88 0.24 1x0vA1 GLY 137 H -0.10 0.56 -0.05 -0.55 8.43 8.30 1x0vA1 GLY 137 HA2 -0.05 0.07 0.40 -0.51 4.01 3.92 1x0vA1 GLY 137 HA3 -0.04 0.07 0.36 -0.51 4.01 3.89 1x0vA1 GLU 138 H -0.05 0.51 -0.26 -0.55 8.60 8.26 1x0vA1 GLU 138 HA -0.02 0.05 0.52 -0.75 4.29 4.09 1x0vA1 GLU 138 HB2 -0.03 0.14 0.11 -0.04 2.09 2.27 1x0vA1 GLU 138 HB3 -0.02 -0.03 -0.04 -0.04 1.99 1.86 1x0vA1 GLU 138 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.27 1x0vA1 GLU 138 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.24 1x0vA1 ARG 139 H -0.06 0.41 -0.07 -0.55 8.46 8.19 1x0vA1 ARG 139 HA -0.04 0.05 0.48 -0.75 4.34 4.08 1x0vA1 ARG 139 HB2 -0.07 0.03 0.14 -0.04 1.90 1.95 1x0vA1 ARG 139 HB3 -0.05 0.00 0.03 -0.04 1.80 1.74 1x0vA1 ARG 139 HG2 -0.04 -0.05 0.01 -0.04 1.67 1.55 1x0vA1 ARG 139 HG3 -0.05 0.20 0.12 -0.04 1.67 1.90 1x0vA1 ARG 139 HD2 -0.05 -0.02 -0.03 -0.04 3.22 3.07 1x0vA1 ARG 139 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.08 1x0vA1 LEU 140 H -0.06 0.47 -0.14 -0.55 8.37 8.09 1x0vA1 LEU 140 HA -0.03 0.11 0.78 -0.75 4.35 4.45 1x0vA1 LEU 140 HB2 -0.02 0.02 -0.06 -0.04 1.64 1.53 1x0vA1 LEU 140 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.56 1x0vA1 LEU 140 HG -0.09 0.02 -0.02 -0.04 1.64 1.50 1x0vA1 LEU 140 HD13 -0.03 -0.03 -0.13 -0.04 0.93 0.70 1x0vA1 LEU 140 HD23 -0.04 0.02 -0.22 -0.04 0.89 0.62 1x0vA1 GLY 141 H -0.02 0.26 -0.28 -0.55 8.43 7.84 1x0vA1 GLY 141 HA2 -0.01 -0.00 0.33 -0.51 4.01 3.82 1x0vA1 GLY 141 HA3 -0.01 0.01 0.45 -0.51 4.01 3.96 1x0vA1 ILE 142 H -0.00 0.14 0.02 -0.55 8.25 7.86 1x0vA1 ILE 142 HA 0.02 0.31 1.00 -0.75 4.18 4.76 1x0vA1 ILE 142 HB 0.05 0.15 -0.08 -0.04 1.89 1.97 1x0vA1 ILE 142 HG12 0.02 -0.11 -0.11 -0.04 1.49 1.25 1x0vA1 ILE 142 HG13 0.06 0.01 -0.30 -0.04 1.21 0.93 1x0vA1 ILE 142 HG23 0.04 0.02 -0.39 -0.04 0.93 0.56 1x0vA1 ILE 142 HD13 0.19 -0.02 -0.32 -0.04 0.88 0.69 1x0vA1 PRO 143 HA 0.02 0.04 0.30 -0.51 4.44 4.29 1x0vA1 PRO 143 HB2 0.03 0.03 0.18 -0.04 2.28 2.47 1x0vA1 PRO 143 HB3 0.02 -0.07 0.13 -0.04 2.02 2.06 1x0vA1 PRO 143 HG2 0.02 0.08 0.11 -0.04 2.03 2.20 1x0vA1 PRO 143 HG3 0.02 -0.01 0.06 -0.04 2.03 2.06 1x0vA1 PRO 143 HD2 0.03 0.37 0.32 -0.04 3.68 4.36 1x0vA1 PRO 143 HD3 0.02 0.27 0.25 -0.04 3.65 4.15 1x0vA1 SER 145 HA 0.03 -0.06 0.44 -0.75 4.49 4.14 1x0vA1 SER 145 HB2 0.04 0.08 0.12 -0.04 3.95 4.15 1x0vA1 SER 145 HB3 0.03 0.01 0.09 -0.04 3.93 4.02 1x0vA1 VAL 146 H 0.03 0.46 0.40 -0.55 8.24 8.58 1x0vA1 VAL 146 HA 0.06 0.24 1.08 -0.75 4.13 4.76 1x0vA1 VAL 146 HB 0.04 0.13 0.16 -0.04 2.12 2.41 1x0vA1 VAL 146 HG13 0.02 -0.04 -0.10 -0.04 0.97 0.81 1x0vA1 VAL 146 HG23 0.01 -0.03 -0.03 -0.04 0.95 0.86 1x0vA1 LEU 147 H 0.09 0.65 0.23 -0.55 8.37 8.79 1x0vA1 LEU 147 HA 0.06 0.34 0.82 -0.75 4.35 4.82 1x0vA1 LEU 147 HB2 0.08 0.01 -0.21 -0.04 1.64 1.48 1x0vA1 LEU 147 HB3 0.14 -0.02 -0.01 -0.04 1.64 1.71 1x0vA1 LEU 147 HG 0.12 0.02 -0.10 -0.04 1.64 1.63 1x0vA1 LEU 147 HD13 0.16 0.01 -0.20 -0.04 0.93 0.86 1x0vA1 LEU 147 HD23 0.42 0.00 -0.20 -0.04 0.89 1.07 1x0vA1 GLY 149 HA2 -0.03 -0.11 -0.14 -0.51 4.01 3.22 1x0vA1 GLY 149 HA3 -0.03 -0.03 0.17 -0.51 4.01 3.60 1x0vA1 ALA 150 H -0.05 0.07 -0.05 -0.55 8.40 7.83 1x0vA1 ALA 150 HA -0.06 0.00 0.47 -0.75 4.34 3.99 1x0vA1 ALA 150 HB3 -0.03 -0.03 -0.06 -0.04 1.41 1.24 1x0vA1 ASN 151 H -0.18 0.29 0.15 -0.55 8.53 8.24 1x0vA1 ASN 151 HA -0.07 0.29 0.95 -0.75 4.76 5.17 1x0vA1 ASN 151 HB2 -0.71 -0.01 0.05 -0.04 2.88 2.17 1x0vA1 ASN 151 HB3 -0.28 -0.01 -0.06 -0.04 2.79 2.40 1x0vA1 ASN 151 HD21 0.20 -0.09 -0.20 -0.04 7.03 6.89 1x0vA1 ASN 151 HD22 0.29 0.00 -0.20 -0.04 7.74 7.79 1x0vA1 ILE 152 H -0.10 0.17 -0.08 -0.55 8.25 7.68 1x0vA1 ILE 152 HA -0.19 -0.01 0.47 -0.75 4.18 3.70 1x0vA1 ILE 152 HB -0.04 0.03 0.11 -0.04 1.89 1.95 1x0vA1 ILE 152 HG12 -0.07 -0.01 -0.08 -0.04 1.49 1.29 1x0vA1 ILE 152 HG13 -0.07 -0.07 -0.07 -0.04 1.21 0.96 1x0vA1 ILE 152 HG23 -0.03 -0.05 -0.05 -0.04 0.93 0.76 1x0vA1 ILE 152 HD13 -0.00 0.07 -0.02 -0.04 0.88 0.88 1x0vA1 ALA 153 H -0.17 0.09 0.25 -0.55 8.40 8.02 1x0vA1 ALA 153 HA 0.06 0.14 0.31 -0.75 4.34 4.10 1x0vA1 ALA 153 HB3 0.13 0.03 -0.00 -0.04 1.41 1.52 1x0vA1 SER 154 H 0.02 0.07 -0.10 -0.55 8.46 7.90 1x0vA1 SER 154 HA 0.06 0.15 0.39 -0.75 4.49 4.33 1x0vA1 SER 154 HB2 0.07 0.09 0.01 -0.04 3.95 4.08 1x0vA1 SER 154 HB3 0.05 0.01 0.09 -0.04 3.93 4.04 1x0vA1 GLU 155 H 0.01 0.16 -0.40 -0.55 8.60 7.82 1x0vA1 GLU 155 HA 0.04 0.10 0.46 -0.75 4.29 4.14 1x0vA1 GLU 155 HB2 0.01 0.07 0.04 -0.04 2.09 2.16 1x0vA1 GLU 155 HB3 0.03 0.07 -0.05 -0.04 1.99 2.00 1x0vA1 GLU 155 HG2 0.03 0.03 -0.03 -0.04 2.34 2.33 1x0vA1 GLU 155 HG3 0.02 -0.08 -0.07 -0.04 2.34 2.17 1x0vA1 VAL 156 H 0.03 0.28 -0.17 -0.55 8.24 7.83 1x0vA1 VAL 156 HA 0.05 0.16 0.40 -0.75 4.13 3.99 1x0vA1 VAL 156 HB 0.16 -0.01 0.08 -0.04 2.12 2.32 1x0vA1 VAL 156 HG13 -0.07 0.01 -0.20 -0.04 0.97 0.67 1x0vA1 VAL 156 HG23 0.18 0.04 -0.17 -0.04 0.95 0.96 1x0vA1 ALA 157 H -0.03 0.80 -0.00 -0.55 8.40 8.62 1x0vA1 ALA 157 HA -0.22 0.04 0.29 -0.75 4.34 3.70 1x0vA1 ALA 157 HB3 -0.45 -0.01 0.02 -0.04 1.41 0.93 1x0vA1 ASP 158 H -0.03 0.14 -0.75 -0.55 8.40 7.21 1x0vA1 ASP 158 HA 0.12 0.09 0.54 -0.75 4.63 4.63 1x0vA1 ASP 158 HB2 0.06 0.02 0.12 -0.04 2.71 2.86 1x0vA1 ASP 158 HB3 0.08 -0.08 0.09 -0.04 2.70 2.74 1x0vA1 GLU 159 H -0.01 0.69 -0.42 -0.55 8.60 8.31 1x0vA1 GLU 159 HA 0.03 0.06 0.24 -0.75 4.29 3.87 1x0vA1 GLU 159 HB2 0.04 0.17 -0.17 -0.04 2.09 2.09 1x0vA1 GLU 159 HB3 0.05 -0.13 0.13 -0.04 1.99 1.99 1x0vA1 GLU 159 HG2 -0.00 -0.01 -0.07 -0.04 2.34 2.21 1x0vA1 GLU 159 HG3 -0.01 0.14 -0.28 -0.04 2.34 2.15 1x0vA1 LYS 160 H 0.05 0.38 -0.19 -0.55 8.42 8.11 1x0vA1 LYS 160 HA 0.10 -0.01 0.59 -0.75 4.32 4.24 1x0vA1 LYS 160 HB2 0.06 -0.01 0.03 -0.04 1.87 1.91 1x0vA1 LYS 160 HB3 0.08 -0.04 0.01 -0.04 1.79 1.80 1x0vA1 LYS 160 HG2 0.06 -0.01 -0.02 -0.04 1.46 1.45 1x0vA1 LYS 160 HG3 0.06 0.08 -0.11 -0.04 1.46 1.45 1x0vA1 LYS 160 HD2 0.05 -0.07 0.01 -0.04 1.69 1.63 1x0vA1 LYS 160 HD3 0.05 -0.04 -0.01 -0.04 1.68 1.63 1x0vA1 LYS 160 HE2 0.04 -0.01 -0.01 -0.04 2.99 2.97 1x0vA1 LYS 160 HE3 0.05 0.07 -0.01 -0.04 2.99 3.06 1x0vA1 PHE 161 H 0.23 0.03 0.16 -0.55 8.34 8.21 1x0vA1 PHE 161 HA 0.06 0.19 0.47 -0.75 4.62 4.58 1x0vA1 PHE 161 HB2 0.03 0.01 0.17 -0.04 3.15 3.32 1x0vA1 PHE 161 HB3 0.02 -0.10 0.14 -0.04 3.06 3.08 1x0vA1 PHE 161 HD2 0.02 0.02 -0.07 -0.04 7.28 7.21 1x0vA1 PHE 161 HE2 0.01 -0.03 -0.09 -0.04 7.38 7.23 1x0vA1 PHE 161 HZ -0.00 -0.07 -0.09 -0.04 7.32 7.12 1x0vA1 CYS 162 H -0.57 0.57 0.29 -0.55 8.50 8.24 1x0vA1 CYS 162 HA -0.24 0.01 0.53 -0.75 4.58 4.13 1x0vA1 CYS 162 HB2 -0.07 0.03 0.25 -0.04 2.97 3.13 1x0vA1 CYS 162 HB3 -0.03 0.05 -0.07 -0.04 2.97 2.88 1x0vA1 GLU 163 H -0.20 0.21 0.23 -0.55 8.60 8.30 1x0vA1 GLU 163 HA -0.39 0.21 0.98 -0.75 4.29 4.33 1x0vA1 GLU 163 HB2 -0.13 -0.15 -0.03 -0.04 2.09 1.74 1x0vA1 GLU 163 HB3 -0.15 0.09 0.14 -0.04 1.99 2.03 1x0vA1 GLU 163 HG2 -0.09 0.08 -0.20 -0.04 2.34 2.09 1x0vA1 GLU 163 HG3 -0.12 -0.07 -0.14 -0.04 2.34 1.97 1x0vA1 THR 164 H -0.29 0.71 0.44 -0.55 8.28 8.60 1x0vA1 THR 164 HA -0.14 -0.04 0.45 -0.75 4.39 3.90 1x0vA1 THR 164 HB -0.60 0.10 -0.35 -0.04 4.32 3.43 1x0vA1 THR 164 HG23 -0.27 0.02 -0.37 -0.04 1.22 0.56 1x0vA1 THR 165 H -0.04 0.27 0.20 -0.55 8.28 8.17 1x0vA1 THR 165 HA -0.05 0.28 1.16 -0.75 4.39 5.03 1x0vA1 THR 165 HB -0.03 0.04 0.09 -0.04 4.32 4.38 1x0vA1 THR 165 HG23 -0.03 0.04 -0.10 -0.04 1.22 1.08 1x0vA1 ILE 166 H -0.02 0.62 0.33 -0.55 8.25 8.63 1x0vA1 ILE 166 HA 0.02 0.37 1.20 -0.75 4.18 5.01 1x0vA1 ILE 166 HB 0.00 -0.07 0.04 -0.04 1.89 1.82 1x0vA1 ILE 166 HG12 0.03 0.04 -0.10 -0.04 1.49 1.43 1x0vA1 ILE 166 HG13 0.00 -0.08 -0.32 -0.04 1.21 0.77 1x0vA1 ILE 166 HG23 0.02 0.01 -0.21 -0.04 0.93 0.71 1x0vA1 ILE 166 HD13 0.03 0.03 -0.27 -0.04 0.88 0.62 1x0vA1 GLY 167 H 0.01 0.84 0.30 -0.55 8.43 9.03 1x0vA1 GLY 167 HA2 -0.00 0.19 0.81 -0.51 4.01 4.49 1x0vA1 GLY 167 HA3 -0.00 -0.08 0.28 -0.51 4.01 3.70 1x0vA1 CYS 168 H 0.01 0.81 0.24 -0.55 8.50 9.00 1x0vA1 CYS 168 HA 0.02 0.10 0.89 -0.75 4.58 4.84 1x0vA1 CYS 168 HB2 0.02 0.09 -0.23 -0.04 2.97 2.81 1x0vA1 CYS 168 HB3 0.02 -0.00 -0.04 -0.04 2.97 2.90 1x0vA1 LYS 169 H 0.01 0.15 0.17 -0.55 8.42 8.21 1x0vA1 LYS 169 HA 0.01 0.10 0.62 -0.75 4.32 4.30 1x0vA1 LYS 169 HB2 0.01 0.00 0.18 -0.04 1.87 2.03 1x0vA1 LYS 169 HB3 0.01 0.02 0.07 -0.04 1.79 1.84 1x0vA1 LYS 169 HG2 0.01 0.11 0.15 -0.04 1.46 1.69 1x0vA1 LYS 169 HG3 0.01 -0.06 0.12 -0.04 1.46 1.50 1x0vA1 LYS 169 HD2 0.01 0.03 0.06 -0.04 1.69 1.75 1x0vA1 LYS 169 HD3 0.01 0.01 0.06 -0.04 1.68 1.72 1x0vA1 LYS 169 HE2 0.01 -0.02 0.06 -0.04 2.99 2.99 1x0vA1 LYS 169 HE3 0.01 -0.05 0.06 -0.04 2.99 2.96 1x0vA1 ASP 170 H 0.01 0.08 -0.01 -0.55 8.40 7.94 1x0vA1 ASP 170 HA 0.01 0.21 0.68 -0.75 4.63 4.78 1x0vA1 ASP 170 HB2 0.01 0.08 0.11 -0.04 2.71 2.87 1x0vA1 ASP 170 HB3 0.02 -0.02 0.13 -0.04 2.70 2.79 1x0vA1 PRO 171 HA 0.01 0.12 0.39 -0.51 4.44 4.45 1x0vA1 PRO 171 HB2 0.01 -0.02 0.12 -0.04 2.28 2.35 1x0vA1 PRO 171 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 1x0vA1 PRO 171 HG2 0.01 0.04 0.11 -0.04 2.03 2.14 1x0vA1 PRO 171 HG3 0.01 0.08 0.07 -0.04 2.03 2.15 1x0vA1 PRO 171 HD2 0.01 0.05 0.26 -0.04 3.68 3.96 1x0vA1 PRO 171 HD3 0.01 0.38 0.40 -0.04 3.65 4.40 1x0vA1 ALA 172 H 0.01 0.15 -0.04 -0.55 8.40 7.97 1x0vA1 ALA 172 HA 0.01 0.11 0.47 -0.75 4.34 4.18 1x0vA1 ALA 172 HB3 0.01 0.03 0.06 -0.04 1.41 1.46 1x0vA1 GLN 173 H 0.02 0.03 -0.29 -0.55 8.47 7.69 1x0vA1 GLN 173 HA 0.04 0.12 0.40 -0.75 4.36 4.16 1x0vA1 GLN 173 HB2 0.03 0.01 0.07 -0.04 2.15 2.21 1x0vA1 GLN 173 HB3 0.02 -0.02 0.06 -0.04 2.02 2.05 1x0vA1 GLN 173 HG2 0.03 0.00 -0.05 -0.04 2.40 2.34 1x0vA1 GLN 173 HG3 0.04 -0.01 -0.25 -0.04 2.39 2.13 1x0vA1 GLN 173 HE21 0.04 0.08 -0.04 -0.04 6.97 7.01 1x0vA1 GLN 173 HE22 0.04 0.07 -0.09 -0.04 7.69 7.67 1x0vA1 GLY 174 H 0.02 0.48 -0.25 -0.55 8.43 8.14 1x0vA1 GLY 174 HA2 0.03 0.03 0.28 -0.51 4.01 3.84 1x0vA1 GLY 174 HA3 0.02 0.07 0.20 -0.51 4.01 3.79 1x0vA1 GLN 175 H 0.03 0.43 -0.20 -0.55 8.47 8.18 1x0vA1 GLN 175 HA 0.03 0.03 0.47 -0.75 4.36 4.14 1x0vA1 GLN 175 HB2 0.02 -0.02 0.10 -0.04 2.15 2.21 1x0vA1 GLN 175 HB3 0.02 0.08 0.14 -0.04 2.02 2.23 1x0vA1 GLN 175 HG2 0.02 -0.04 -0.01 -0.04 2.40 2.32 1x0vA1 GLN 175 HG3 0.03 0.04 -0.15 -0.04 2.39 2.26 1x0vA1 GLN 175 HE21 0.02 0.01 0.00 -0.04 6.97 6.96 1x0vA1 GLN 175 HE22 0.02 -0.03 0.01 -0.04 7.69 7.65 1x0vA1 LEU 176 H 0.05 0.47 -0.20 -0.55 8.37 8.14 1x0vA1 LEU 176 HA 0.12 0.02 0.32 -0.75 4.35 4.05 1x0vA1 LEU 176 HB2 0.05 0.08 0.14 -0.04 1.64 1.87 1x0vA1 LEU 176 HB3 0.09 0.10 0.08 -0.04 1.64 1.87 1x0vA1 LEU 176 HG 0.03 -0.04 -0.03 -0.04 1.64 1.57 1x0vA1 LEU 176 HD13 0.16 0.00 -0.13 -0.04 0.93 0.92 1x0vA1 LEU 176 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 1x0vA1 LEU 177 H 0.07 0.57 -0.17 -0.55 8.37 8.29 1x0vA1 LEU 177 HA 0.03 0.04 0.33 -0.75 4.35 3.99 1x0vA1 LEU 177 HB2 0.03 0.03 0.03 -0.04 1.64 1.69 1x0vA1 LEU 177 HB3 0.02 -0.04 -0.11 -0.04 1.64 1.47 1x0vA1 LEU 177 HG 0.05 0.14 -0.04 -0.04 1.64 1.75 1x0vA1 LEU 177 HD13 0.03 -0.03 -0.17 -0.04 0.93 0.72 1x0vA1 LEU 177 HD23 0.02 -0.00 -0.16 -0.04 0.89 0.70 1x0vA1 LYS 178 H 0.05 0.44 -0.28 -0.55 8.42 8.07 1x0vA1 LYS 178 HA 0.03 -0.00 0.36 -0.75 4.32 3.96 1x0vA1 LYS 178 HB2 0.03 -0.09 0.06 -0.04 1.87 1.83 1x0vA1 LYS 178 HB3 0.04 0.10 0.16 -0.04 1.79 2.05 1x0vA1 LYS 178 HG2 0.04 0.09 -0.24 -0.04 1.46 1.30 1x0vA1 LYS 178 HG3 0.02 -0.07 0.02 -0.04 1.46 1.39 1x0vA1 LYS 178 HD2 0.02 -0.07 -0.01 -0.04 1.69 1.58 1x0vA1 LYS 178 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 1x0vA1 LYS 178 HE2 0.02 -0.03 0.04 -0.04 2.99 2.98 1x0vA1 LYS 178 HE3 0.00 0.13 0.04 -0.04 2.99 3.12 1x0vA1 GLU 179 H 0.10 0.52 -0.16 -0.55 8.60 8.52 1x0vA1 GLU 179 HA 0.10 -0.01 0.36 -0.75 4.29 3.99 1x0vA1 GLU 179 HB2 0.25 0.09 0.09 -0.04 2.09 2.47 1x0vA1 GLU 179 HB3 0.25 -0.06 -0.06 -0.04 1.99 2.08 1x0vA1 GLU 179 HG2 0.07 -0.06 -0.01 -0.04 2.34 2.30 1x0vA1 GLU 179 HG3 0.07 0.01 0.01 -0.04 2.34 2.40 1x0vA1 LEU 180 H 0.09 0.34 -0.41 -0.55 8.37 7.86 1x0vA1 LEU 180 HA -0.46 0.04 0.23 -0.75 4.35 3.40 1x0vA1 LEU 180 HB2 -0.79 -0.04 -0.03 -0.04 1.64 0.74 1x0vA1 LEU 180 HB3 -0.19 0.10 0.08 -0.04 1.64 1.60 1x0vA1 LEU 180 HG -0.34 -0.01 -0.04 -0.04 1.64 1.21 1x0vA1 LEU 180 HD13 -1.02 -0.01 -0.06 -0.04 0.93 -0.20 1x0vA1 LEU 180 HD23 -0.24 -0.03 -0.12 -0.04 0.89 0.45 1x0vA1 GLN 182 HA 0.17 -0.01 0.34 -0.75 4.36 4.10 1x0vA1 GLN 182 HB2 0.04 -0.13 0.13 -0.04 2.15 2.16 1x0vA1 GLN 182 HB3 0.06 0.04 0.01 -0.04 2.02 2.09 1x0vA1 GLN 182 HG2 0.06 -0.03 -0.22 -0.04 2.40 2.16 1x0vA1 GLN 182 HG3 0.05 0.14 0.19 -0.04 2.39 2.73 1x0vA1 GLN 182 HE21 0.03 -0.06 -0.01 -0.04 6.97 6.88 1x0vA1 GLN 182 HE22 0.04 0.05 -0.08 -0.04 7.69 7.66 1x0vA1 THR 183 H 0.14 0.52 0.26 -0.55 8.28 8.65 1x0vA1 THR 183 HA 0.06 0.23 0.72 -0.75 4.39 4.64 1x0vA1 THR 183 HB 0.17 0.00 -0.01 -0.04 4.32 4.43 1x0vA1 THR 183 HG23 0.07 -0.28 -0.12 -0.04 1.22 0.86 1x0vA1 PRO 184 HA 0.09 0.06 0.40 -0.51 4.44 4.49 1x0vA1 PRO 184 HB2 0.08 0.04 -0.01 -0.04 2.28 2.36 1x0vA1 PRO 184 HB3 0.07 -0.01 0.11 -0.04 2.02 2.15 1x0vA1 PRO 184 HG2 0.05 0.04 0.06 -0.04 2.03 2.14 1x0vA1 PRO 184 HG3 0.05 0.03 0.06 -0.04 2.03 2.13 1x0vA1 PRO 184 HD2 0.05 0.12 0.17 -0.04 3.68 3.99 1x0vA1 PRO 184 HD3 0.05 0.21 0.16 -0.04 3.65 4.03 1x0vA1 ASN 185 H 0.10 0.03 -0.68 -0.55 8.53 7.44 1x0vA1 ASN 185 HA 0.19 0.20 0.97 -0.75 4.76 5.36 1x0vA1 ASN 185 HB2 0.09 -0.00 -0.11 -0.04 2.88 2.81 1x0vA1 ASN 185 HB3 0.10 0.04 -0.20 -0.04 2.79 2.69 1x0vA1 ASN 185 HD21 0.15 -0.07 -0.03 -0.04 7.03 7.05 1x0vA1 ASN 185 HD22 0.30 -0.11 0.04 -0.04 7.74 7.93 1x0vA1 PHE 186 H 0.11 0.47 -0.32 -0.55 8.34 8.05 1x0vA1 PHE 186 HA -0.15 0.14 0.55 -0.75 4.62 4.41 1x0vA1 PHE 186 HB2 -0.03 0.04 -0.30 -0.04 3.15 2.83 1x0vA1 PHE 186 HB3 -0.03 -0.03 0.07 -0.04 3.06 3.03 1x0vA1 PHE 186 HD2 -0.01 0.07 -0.14 -0.04 7.28 7.17 1x0vA1 PHE 186 HE2 0.13 -0.00 -0.22 -0.04 7.38 7.25 1x0vA1 PHE 186 HZ 0.29 -0.05 -0.21 -0.04 7.32 7.31 1x0vA1 ARG 187 H -0.36 0.52 0.20 -0.55 8.46 8.27 1x0vA1 ARG 187 HA -0.06 0.15 0.73 -0.75 4.34 4.40 1x0vA1 ARG 187 HB2 -0.14 -0.10 0.10 -0.04 1.90 1.72 1x0vA1 ARG 187 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.74 1x0vA1 ARG 187 HG2 -0.07 -0.01 -0.14 -0.04 1.67 1.40 1x0vA1 ARG 187 HG3 0.17 -0.03 -0.04 -0.04 1.67 1.73 1x0vA1 ARG 187 HD2 0.24 -0.02 -0.03 -0.04 3.22 3.38 1x0vA1 ARG 187 HD3 0.09 -0.05 -0.01 -0.04 3.22 3.21 1x0vA1 ILE 188 H -0.06 0.23 0.20 -0.55 8.25 8.07 1x0vA1 ILE 188 HA -0.17 0.25 0.98 -0.75 4.18 4.48 1x0vA1 ILE 188 HB -0.03 0.07 0.10 -0.04 1.89 1.98 1x0vA1 ILE 188 HG12 -0.21 -0.09 -0.31 -0.04 1.49 0.83 1x0vA1 ILE 188 HG13 -0.16 0.02 -0.35 -0.04 1.21 0.68 1x0vA1 ILE 188 HG23 -0.03 -0.04 -0.35 -0.04 0.93 0.47 1x0vA1 ILE 188 HD13 0.08 0.07 -0.09 -0.04 0.88 0.89 1x0vA1 THR 189 H -0.07 0.50 0.40 -0.55 8.28 8.55 1x0vA1 THR 189 HA -0.02 0.18 0.94 -0.75 4.39 4.74 1x0vA1 THR 189 HB -0.03 -0.09 0.22 -0.04 4.32 4.37 1x0vA1 THR 189 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.03 1x0vA1 VAL 190 H -0.00 0.20 0.12 -0.55 8.24 8.00 1x0vA1 VAL 190 HA -0.00 0.21 0.87 -0.75 4.13 4.45 1x0vA1 VAL 190 HB 0.01 -0.04 0.09 -0.04 2.12 2.13 1x0vA1 VAL 190 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 1x0vA1 VAL 190 HG23 0.01 0.03 -0.13 -0.04 0.95 0.81 1x0vA1 VAL 191 H -0.00 0.81 0.46 -0.55 8.24 8.95 1x0vA1 VAL 191 HA -0.00 0.18 0.84 -0.75 4.13 4.40 1x0vA1 VAL 191 HB -0.01 -0.13 0.12 -0.04 2.12 2.06 1x0vA1 VAL 191 HG13 -0.01 0.03 -0.23 -0.04 0.97 0.72 1x0vA1 VAL 191 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.75 1x0vA1 GLN 192 H 0.00 0.14 0.15 -0.55 8.47 8.21 1x0vA1 GLN 192 HA 0.00 0.39 0.74 -0.75 4.36 4.74 1x0vA1 GLN 192 HB2 0.01 -0.03 0.05 -0.04 2.15 2.13 1x0vA1 GLN 192 HB3 0.01 0.05 0.18 -0.04 2.02 2.21 1x0vA1 GLN 192 HG2 0.01 0.03 -0.11 -0.04 2.40 2.28 1x0vA1 GLN 192 HG3 0.01 -0.04 0.07 -0.04 2.39 2.38 1x0vA1 GLN 192 HE21 0.01 -0.00 0.04 -0.04 6.97 6.97 1x0vA1 GLN 192 HE22 0.01 -0.02 0.01 -0.04 7.69 7.64 1x0vA1 GLU 193 H -0.01 0.08 -0.12 -0.55 8.60 8.01 1x0vA1 GLU 193 HA 0.00 0.17 0.48 -0.75 4.29 4.19 1x0vA1 GLU 193 HB2 -0.00 0.00 0.11 -0.04 2.09 2.16 1x0vA1 GLU 193 HB3 -0.02 -0.03 0.19 -0.04 1.99 2.08 1x0vA1 GLU 193 HG2 0.00 -0.13 0.06 -0.04 2.34 2.24 1x0vA1 GLU 193 HG3 0.01 0.12 0.04 -0.04 2.34 2.47 1x0vA1 VAL 194 H 0.00 0.61 0.02 -0.55 8.24 8.33 1x0vA1 VAL 194 HA -0.00 0.01 0.17 -0.75 4.13 3.55 1x0vA1 VAL 194 HB 0.01 -0.03 0.09 -0.04 2.12 2.14 1x0vA1 VAL 194 HG13 0.01 0.03 -0.13 -0.04 0.97 0.83 1x0vA1 VAL 194 HG23 0.01 0.09 -0.17 -0.04 0.95 0.83 1x0vA1 ASP 195 H 0.01 0.17 -0.09 -0.55 8.40 7.94 1x0vA1 ASP 195 HA 0.01 0.03 0.38 -0.75 4.63 4.29 1x0vA1 ASP 195 HB2 0.02 0.09 0.04 -0.04 2.71 2.82 1x0vA1 ASP 195 HB3 0.03 0.04 -0.00 -0.04 2.70 2.73 1x0vA1 THR 196 H -0.01 0.17 -0.20 -0.55 8.28 7.70 1x0vA1 THR 196 HA -0.01 0.07 0.38 -0.75 4.39 4.08 1x0vA1 THR 196 HB -0.08 0.05 0.07 -0.04 4.32 4.31 1x0vA1 THR 196 HG23 -0.23 0.00 -0.06 -0.04 1.22 0.89 1x0vA1 VAL 197 H -0.06 0.41 -0.21 -0.55 8.24 7.83 1x0vA1 VAL 197 HA -0.12 0.03 0.32 -0.75 4.13 3.60 1x0vA1 VAL 197 HB -0.03 0.10 0.03 -0.04 2.12 2.19 1x0vA1 VAL 197 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.66 1x0vA1 VAL 197 HG23 -0.05 0.07 -0.15 -0.04 0.95 0.78 1x0vA1 GLU 198 H -0.02 0.51 -0.14 -0.55 8.60 8.40 1x0vA1 GLU 198 HA -0.01 0.09 0.44 -0.75 4.29 4.06 1x0vA1 GLU 198 HB2 0.00 0.05 0.10 -0.04 2.09 2.20 1x0vA1 GLU 198 HB3 0.00 0.06 0.15 -0.04 1.99 2.16 1x0vA1 GLU 198 HG2 -0.01 -0.02 -0.10 -0.04 2.34 2.16 1x0vA1 GLU 198 HG3 -0.00 0.10 0.09 -0.04 2.34 2.49 1x0vA1 ILE 199 H 0.00 0.66 -0.03 -0.55 8.25 8.33 1x0vA1 ILE 199 HA 0.01 -0.02 0.41 -0.75 4.18 3.82 1x0vA1 ILE 199 HB 0.08 0.05 0.07 -0.04 1.89 2.04 1x0vA1 ILE 199 HG12 0.24 0.04 -0.10 -0.04 1.49 1.63 1x0vA1 ILE 199 HG13 0.10 -0.06 -0.05 -0.04 1.21 1.16 1x0vA1 ILE 199 HG23 0.12 0.03 -0.09 -0.04 0.93 0.96 1x0vA1 ILE 199 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.87 1x0vA1 CYS 200 H -0.04 0.39 -0.48 -0.55 8.50 7.82 1x0vA1 CYS 200 HA 0.10 0.01 0.35 -0.75 4.58 4.28 1x0vA1 CYS 200 HB2 -0.10 0.26 0.09 -0.04 2.97 3.18 1x0vA1 CYS 200 HB3 -0.04 0.31 -0.17 -0.04 2.97 3.03 1x0vA1 GLY 201 H -0.02 0.32 -0.23 -0.55 8.43 7.96 1x0vA1 GLY 201 HA2 -0.02 0.07 0.30 -0.51 4.01 3.84 1x0vA1 GLY 201 HA3 -0.01 0.08 0.25 -0.51 4.01 3.81 1x0vA1 ALA 202 H -0.03 0.33 -0.35 -0.55 8.40 7.81 1x0vA1 ALA 202 HA -0.06 0.02 0.26 -0.75 4.34 3.80 1x0vA1 ALA 202 HB3 -0.07 0.02 -0.05 -0.04 1.41 1.27 1x0vA1 LEU 203 H -0.05 0.71 -0.01 -0.55 8.37 8.46 1x0vA1 LEU 203 HA -0.26 -0.04 0.31 -0.75 4.35 3.60 1x0vA1 LEU 203 HB2 0.06 0.12 -0.02 -0.04 1.64 1.75 1x0vA1 LEU 203 HB3 -0.25 -0.03 0.01 -0.04 1.64 1.32 1x0vA1 LEU 203 HG -0.07 0.24 0.07 -0.04 1.64 1.84 1x0vA1 LEU 203 HD13 0.19 0.00 -0.15 -0.04 0.93 0.93 1x0vA1 LEU 203 HD23 -0.63 -0.03 -0.08 -0.04 0.89 0.11 1x0vA1 LYS 204 H -0.00 0.64 -0.22 -0.55 8.42 8.29 1x0vA1 LYS 204 HA 0.05 0.03 0.34 -0.75 4.32 3.98 1x0vA1 LYS 204 HB2 0.02 -0.10 -0.04 -0.04 1.87 1.71 1x0vA1 LYS 204 HB3 0.04 0.17 0.06 -0.04 1.79 2.02 1x0vA1 LYS 204 HG2 -0.01 0.05 -0.07 -0.04 1.46 1.38 1x0vA1 LYS 204 HG3 -0.02 0.15 -0.04 -0.04 1.46 1.50 1x0vA1 LYS 204 HD2 -0.04 -0.11 -0.54 -0.04 1.69 0.96 1x0vA1 LYS 204 HD3 -0.03 0.03 -0.21 -0.04 1.68 1.43 1x0vA1 LYS 204 HE2 -0.06 0.07 0.01 -0.04 2.99 2.97 1x0vA1 LYS 204 HE3 -0.06 0.13 0.04 -0.04 2.99 3.07 1x0vA1 ASN 205 H -0.06 0.45 -0.51 -0.55 8.53 7.87 1x0vA1 ASN 205 HA -0.07 -0.00 0.45 -0.75 4.76 4.39 1x0vA1 ASN 205 HB2 -0.07 0.32 0.05 -0.04 2.88 3.13 1x0vA1 ASN 205 HB3 -0.07 -0.24 0.01 -0.04 2.79 2.45 1x0vA1 ASN 205 HD21 -0.05 -0.03 0.10 -0.04 7.03 7.01 1x0vA1 ASN 205 HD22 -0.05 0.11 0.06 -0.04 7.74 7.83 1x0vA1 VAL 206 H -0.12 0.49 -0.16 -0.55 8.24 7.91 1x0vA1 VAL 206 HA -0.10 -0.01 0.49 -0.75 4.13 3.76 1x0vA1 VAL 206 HB -0.27 0.17 0.13 -0.04 2.12 2.11 1x0vA1 VAL 206 HG13 -0.08 -0.01 -0.04 -0.04 0.97 0.79 1x0vA1 VAL 206 HG23 -0.30 0.03 0.03 -0.04 0.95 0.67 1x0vA1 VAL 207 H 0.03 0.41 -0.13 -0.55 8.24 8.00 1x0vA1 VAL 207 HA 0.12 0.07 0.32 -0.75 4.13 3.89 1x0vA1 VAL 207 HB 0.06 0.11 0.08 -0.04 2.12 2.33 1x0vA1 VAL 207 HG13 0.07 -0.00 -0.10 -0.04 0.97 0.89 1x0vA1 VAL 207 HG23 0.25 0.04 -0.05 -0.04 0.95 1.16 1x0vA1 ALA 208 H -0.05 0.47 -0.22 -0.55 8.40 8.06 1x0vA1 ALA 208 HA -0.09 0.04 0.29 -0.75 4.34 3.83 1x0vA1 ALA 208 HB3 -0.08 0.02 -0.06 -0.04 1.41 1.24 1x0vA1 VAL 209 H -0.19 0.42 -0.39 -0.55 8.24 7.54 1x0vA1 VAL 209 HA -0.40 0.07 0.41 -0.75 4.13 3.45 1x0vA1 VAL 209 HB -0.32 0.22 0.14 -0.04 2.12 2.12 1x0vA1 VAL 209 HG13 -0.99 -0.01 -0.07 -0.04 0.97 -0.14 1x0vA1 VAL 209 HG23 -0.22 0.02 0.07 -0.04 0.95 0.78 1x0vA1 GLY 210 H -0.26 0.43 -0.26 -0.55 8.43 7.80 1x0vA1 GLY 210 HA2 -0.88 0.00 0.32 -0.51 4.01 2.95 1x0vA1 GLY 210 HA3 -0.13 0.11 0.28 -0.51 4.01 3.75 1x0vA1 ALA 211 H -0.18 0.47 -0.17 -0.55 8.40 7.97 1x0vA1 ALA 211 HA -0.10 -0.02 0.41 -0.75 4.34 3.88 1x0vA1 ALA 211 HB3 -0.13 0.05 0.10 -0.04 1.41 1.38 1x0vA1 GLY 212 H -0.23 0.55 -0.08 -0.55 8.43 8.13 1x0vA1 GLY 212 HA2 -0.07 0.03 0.48 -0.51 4.01 3.94 1x0vA1 GLY 212 HA3 -0.11 0.13 0.39 -0.51 4.01 3.91 1x0vA1 PHE 213 H -0.29 0.49 -0.31 -0.55 8.34 7.68 1x0vA1 PHE 213 HA -0.09 0.05 0.34 -0.75 4.62 4.16 1x0vA1 PHE 213 HB2 -0.75 0.20 0.16 -0.04 3.15 2.72 1x0vA1 PHE 213 HB3 -0.34 -0.05 -0.02 -0.04 3.06 2.61 1x0vA1 PHE 213 HD2 -0.43 0.01 -0.08 -0.04 7.28 6.74 1x0vA1 PHE 213 HE2 -0.23 -0.01 0.01 -0.04 7.38 7.11 1x0vA1 PHE 213 HZ -0.47 -0.04 -0.05 -0.04 7.32 6.71 1x0vA1 CYS 214 H -0.08 0.51 -0.18 -0.55 8.50 8.20 1x0vA1 CYS 214 HA 0.22 0.00 0.38 -0.75 4.58 4.42 1x0vA1 CYS 214 HB2 -0.00 0.19 0.11 -0.04 2.97 3.23 1x0vA1 CYS 214 HB3 0.07 -0.13 -0.04 -0.04 2.97 2.82 1x0vA1 ASP 215 H 0.02 0.45 -0.22 -0.55 8.40 8.10 1x0vA1 ASP 215 HA 0.06 0.13 0.46 -0.75 4.63 4.53 1x0vA1 ASP 215 HB2 -0.00 0.08 0.20 -0.04 2.71 2.95 1x0vA1 ASP 215 HB3 0.00 -0.04 0.03 -0.04 2.70 2.65 1x0vA1 GLY 216 H 0.07 0.66 -0.11 -0.55 8.43 8.51 1x0vA1 GLY 216 HA2 0.03 0.00 0.40 -0.51 4.01 3.93 1x0vA1 GLY 216 HA3 0.06 0.05 0.39 -0.51 4.01 4.01 1x0vA1 LEU 217 H 0.13 0.25 -0.58 -0.55 8.37 7.63 1x0vA1 LEU 217 HA 0.02 0.11 0.69 -0.75 4.35 4.41 1x0vA1 LEU 217 HB2 0.40 0.04 0.10 -0.04 1.64 2.14 1x0vA1 LEU 217 HB3 0.27 -0.09 0.10 -0.04 1.64 1.87 1x0vA1 LEU 217 HG 0.10 0.17 -0.12 -0.04 1.64 1.76 1x0vA1 LEU 217 HD13 0.22 0.01 -0.10 -0.04 0.93 1.02 1x0vA1 LEU 217 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.80 1x0vA1 GLY 218 H 0.00 0.53 -0.33 -0.55 8.43 8.09 1x0vA1 GLY 218 HA2 -0.08 0.02 0.32 -0.51 4.01 3.76 1x0vA1 GLY 218 HA3 -0.22 0.08 0.72 -0.51 4.01 4.08 1x0vA1 PHE 219 H 0.16 0.53 0.06 -0.55 8.34 8.54 1x0vA1 PHE 219 HA 0.01 0.10 0.67 -0.75 4.62 4.65 1x0vA1 PHE 219 HB2 0.02 0.06 -0.04 -0.04 3.15 3.15 1x0vA1 PHE 219 HB3 0.02 -0.22 0.09 -0.04 3.06 2.91 1x0vA1 PHE 219 HD2 0.03 0.07 0.02 -0.04 7.28 7.36 1x0vA1 PHE 219 HE2 0.03 -0.01 -0.03 -0.04 7.38 7.33 1x0vA1 PHE 219 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.27 1x0vA1 GLY 220 H 0.21 -0.01 0.11 -0.55 8.43 8.19 1x0vA1 GLY 220 HA2 0.07 0.38 0.92 -0.51 4.01 4.87 1x0vA1 GLY 220 HA3 0.08 -0.04 0.42 -0.51 4.01 3.97 1x0vA1 ASP 221 H 0.08 0.20 0.17 -0.55 8.40 8.31 1x0vA1 ASP 221 HA 0.11 0.16 0.47 -0.75 4.63 4.61 1x0vA1 ASP 221 HB2 0.09 -0.01 0.12 -0.04 2.71 2.87 1x0vA1 ASP 221 HB3 0.13 0.05 0.02 -0.04 2.70 2.86 1x0vA1 ASN 222 H 0.07 0.12 0.00 -0.55 8.53 8.18 1x0vA1 ASN 222 HA 0.05 0.14 0.47 -0.75 4.76 4.66 1x0vA1 ASN 222 HB2 0.06 -0.05 0.06 -0.04 2.88 2.91 1x0vA1 ASN 222 HB3 0.04 0.09 -0.03 -0.04 2.79 2.84 1x0vA1 ASN 222 HD21 0.04 0.03 0.01 -0.04 7.03 7.07 1x0vA1 ASN 222 HD22 0.04 0.03 0.01 -0.04 7.74 7.78 1x0vA1 THR 223 H 0.07 0.05 -0.34 -0.55 8.28 7.51 1x0vA1 THR 223 HA -0.03 0.13 0.52 -0.75 4.39 4.26 1x0vA1 THR 223 HB 0.07 0.14 -0.00 -0.04 4.32 4.49 1x0vA1 THR 223 HG23 -0.30 0.02 -0.08 -0.04 1.22 0.81 1x0vA1 LYS 224 H 0.02 0.38 -0.07 -0.55 8.42 8.21 1x0vA1 LYS 224 HA -0.04 0.06 0.40 -0.75 4.32 3.99 1x0vA1 LYS 224 HB2 -0.12 0.12 0.04 -0.04 1.87 1.87 1x0vA1 LYS 224 HB3 -0.05 0.00 0.08 -0.04 1.79 1.78 1x0vA1 LYS 224 HG2 -0.18 -0.03 -0.18 -0.04 1.46 1.03 1x0vA1 LYS 224 HG3 -0.18 -0.05 0.02 -0.04 1.46 1.21 1x0vA1 LYS 224 HD2 -1.24 -0.05 -0.09 -0.04 1.69 0.27 1x0vA1 LYS 224 HD3 -0.99 0.03 -0.28 -0.04 1.68 0.40 1x0vA1 LYS 224 HE2 -0.24 -0.07 -0.05 -0.04 2.99 2.60 1x0vA1 LYS 224 HE3 -0.22 -0.01 -0.06 -0.04 2.99 2.65 1x0vA1 ALA 225 H 0.05 0.47 -0.34 -0.55 8.40 8.03 1x0vA1 ALA 225 HA 0.07 0.03 0.34 -0.75 4.34 4.03 1x0vA1 ALA 225 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 1x0vA1 ALA 226 H 0.00 0.32 -0.33 -0.55 8.40 7.85 1x0vA1 ALA 226 HA -0.03 0.03 0.44 -0.75 4.34 4.03 1x0vA1 ALA 226 HB3 -0.03 0.04 0.10 -0.04 1.41 1.48 1x0vA1 VAL 227 H -0.00 0.54 -0.20 -0.55 8.24 8.03 1x0vA1 VAL 227 HA 0.02 0.03 0.38 -0.75 4.13 3.81 1x0vA1 VAL 227 HB 0.00 0.09 0.09 -0.04 2.12 2.26 1x0vA1 VAL 227 HG13 0.07 -0.03 -0.22 -0.04 0.97 0.76 1x0vA1 VAL 227 HG23 0.07 0.09 -0.05 -0.04 0.95 1.02 1x0vA1 ILE 228 H 0.01 0.58 -0.19 -0.55 8.25 8.10 1x0vA1 ILE 228 HA 0.03 -0.00 0.42 -0.75 4.18 3.87 1x0vA1 ILE 228 HB 0.04 0.15 0.14 -0.04 1.89 2.18 1x0vA1 ILE 228 HG12 0.04 -0.03 -0.09 -0.04 1.49 1.37 1x0vA1 ILE 228 HG13 0.02 0.13 0.04 -0.04 1.21 1.35 1x0vA1 ILE 228 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.76 1x0vA1 ILE 228 HD13 0.14 -0.03 -0.09 -0.04 0.88 0.85 1x0vA1 ARG 229 H -0.01 0.55 -0.15 -0.55 8.46 8.29 1x0vA1 ARG 229 HA -0.01 -0.02 0.40 -0.75 4.34 3.96 1x0vA1 ARG 229 HB2 -0.02 0.10 0.15 -0.04 1.90 2.08 1x0vA1 ARG 229 HB3 -0.06 0.08 0.17 -0.04 1.80 1.95 1x0vA1 ARG 229 HG2 -0.05 0.01 -0.03 -0.04 1.67 1.57 1x0vA1 ARG 229 HG3 -0.02 -0.07 0.02 -0.04 1.67 1.56 1x0vA1 ARG 229 HD2 -0.03 -0.07 -0.02 -0.04 3.22 3.07 1x0vA1 ARG 229 HD3 -0.06 0.03 -0.01 -0.04 3.22 3.14 1x0vA1 LEU 230 H -0.10 0.66 -0.04 -0.55 8.37 8.34 1x0vA1 LEU 230 HA -0.31 0.07 0.39 -0.75 4.35 3.76 1x0vA1 LEU 230 HB2 -0.20 -0.01 0.10 -0.04 1.64 1.48 1x0vA1 LEU 230 HB3 -0.75 -0.03 0.06 -0.04 1.64 0.89 1x0vA1 LEU 230 HG -0.18 0.07 0.11 -0.04 1.64 1.60 1x0vA1 LEU 230 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.71 1x0vA1 LEU 230 HD23 -0.45 0.00 -0.03 -0.04 0.89 0.37 1x0vA1 GLY 231 H -0.04 0.43 -0.35 -0.55 8.43 7.92 1x0vA1 GLY 231 HA2 -0.01 -0.07 0.37 -0.51 4.01 3.79 1x0vA1 GLY 231 HA3 0.07 -0.04 0.28 -0.51 4.01 3.82 1x0vA1 LEU 232 H 0.01 0.58 -0.23 -0.55 8.37 8.18 1x0vA1 LEU 232 HA 0.07 -0.06 0.22 -0.75 4.35 3.83 1x0vA1 LEU 232 HB2 0.05 -0.01 0.10 -0.04 1.64 1.73 1x0vA1 LEU 232 HB3 -0.00 0.19 0.17 -0.04 1.64 1.96 1x0vA1 LEU 232 HG -0.03 -0.01 0.09 -0.04 1.64 1.65 1x0vA1 LEU 232 HD13 0.15 -0.02 0.03 -0.04 0.93 1.05 1x0vA1 LEU 232 HD23 0.05 -0.03 0.01 -0.04 0.89 0.88 1x0vA1 GLU 234 HA 0.12 -0.11 0.23 -0.75 4.29 3.78 1x0vA1 GLU 234 HB2 -0.65 0.11 0.12 -0.04 2.09 1.62 1x0vA1 GLU 234 HB3 -0.54 -0.16 0.11 -0.04 1.99 1.36 1x0vA1 GLU 234 HG2 0.03 0.01 0.14 -0.04 2.34 2.48 1x0vA1 GLU 234 HG3 -0.08 0.39 0.13 -0.04 2.34 2.74 1x0vA1 ILE 236 HA -0.83 -0.12 0.31 -0.75 4.18 2.79 1x0vA1 ILE 236 HB -0.22 0.07 0.02 -0.04 1.89 1.72 1x0vA1 ILE 236 HG12 -1.77 -0.12 0.09 -0.04 1.49 -0.36 1x0vA1 ILE 236 HG13 -0.74 0.26 0.17 -0.04 1.21 0.86 1x0vA1 ILE 236 HG23 -0.18 -0.04 -0.14 -0.04 0.93 0.54 1x0vA1 ILE 236 HD13 -0.17 -0.02 0.03 -0.04 0.88 0.68 1x0vA1 ALA 237 H 0.07 0.32 -0.61 -0.55 8.40 7.64 1x0vA1 ALA 237 HA 0.08 -0.01 0.37 -0.75 4.34 4.02 1x0vA1 ALA 237 HB3 0.16 0.03 0.04 -0.04 1.41 1.59 1x0vA1 PHE 238 H 0.51 0.89 0.28 -0.55 8.34 9.47 1x0vA1 PHE 238 HA 0.26 0.02 0.40 -0.75 4.62 4.55 1x0vA1 PHE 238 HB2 0.02 0.17 0.15 -0.04 3.15 3.45 1x0vA1 PHE 238 HB3 0.21 -0.02 0.00 -0.04 3.06 3.21 1x0vA1 PHE 238 HD2 -0.50 0.03 -0.19 -0.04 7.28 6.57 1x0vA1 PHE 238 HE2 -0.32 -0.01 -0.04 -0.04 7.38 6.96 1x0vA1 PHE 238 HZ -0.52 -0.03 -0.01 -0.04 7.32 6.71 1x0vA1 ALA 239 H 0.32 0.22 -0.35 -0.55 8.40 8.04 1x0vA1 ALA 239 HA 0.29 0.01 0.41 -0.75 4.34 4.29 1x0vA1 ALA 239 HB3 0.37 0.01 -0.01 -0.04 1.41 1.75 1x0vA1 LYS 240 H 0.11 0.51 -0.06 -0.55 8.42 8.42 1x0vA1 LYS 240 HA 0.05 0.02 0.43 -0.75 4.32 4.07 1x0vA1 LYS 240 HB2 0.02 0.07 0.14 -0.04 1.87 2.06 1x0vA1 LYS 240 HB3 0.00 -0.04 0.05 -0.04 1.79 1.76 1x0vA1 LYS 240 HG2 0.07 -0.02 0.01 -0.04 1.46 1.48 1x0vA1 LYS 240 HG3 0.06 0.19 0.02 -0.04 1.46 1.70 1x0vA1 LYS 240 HD2 0.01 0.00 -0.06 -0.04 1.69 1.61 1x0vA1 LYS 240 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 1x0vA1 LYS 240 HE2 0.06 0.14 0.04 -0.04 2.99 3.19 1x0vA1 LYS 240 HE3 0.04 -0.04 -0.08 -0.04 2.99 2.86 1x0vA1 LEU 241 H -0.06 0.46 -0.26 -0.55 8.37 7.97 1x0vA1 LEU 241 HA -0.27 0.04 0.44 -0.75 4.35 3.80 1x0vA1 LEU 241 HB2 -0.36 0.08 0.17 -0.04 1.64 1.49 1x0vA1 LEU 241 HB3 -1.25 -0.06 -0.05 -0.04 1.64 0.25 1x0vA1 LEU 241 HG -0.02 0.07 0.02 -0.04 1.64 1.67 1x0vA1 LEU 241 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.85 1x0vA1 LEU 241 HD23 -0.18 -0.02 -0.02 -0.04 0.89 0.63 1x0vA1 PHE 242 H -0.19 0.48 0.01 -0.55 8.34 8.09 1x0vA1 PHE 242 HA -0.12 0.23 0.98 -0.75 4.62 4.96 1x0vA1 PHE 242 HB2 -0.49 0.04 0.06 -0.04 3.15 2.71 1x0vA1 PHE 242 HB3 -0.16 -0.15 0.13 -0.04 3.06 2.85 1x0vA1 PHE 242 HD2 -0.92 0.11 0.06 -0.04 7.28 6.49 1x0vA1 PHE 242 HE2 -0.25 0.01 -0.04 -0.04 7.38 7.05 1x0vA1 PHE 242 HZ -0.02 -0.01 -0.07 -0.04 7.32 7.17 1x0vA1 CYS 243 H 0.05 0.48 -0.03 -0.55 8.50 8.45 1x0vA1 CYS 243 HA 0.09 -0.09 0.61 -0.75 4.58 4.45 1x0vA1 CYS 243 HB2 0.09 0.53 0.18 -0.04 2.97 3.73 1x0vA1 CYS 243 HB3 0.07 0.15 -0.09 -0.04 2.97 3.07 1x0vA1 SER 244 H 0.04 -0.06 0.14 -0.55 8.46 8.05 1x0vA1 SER 244 HA 0.01 0.12 0.44 -0.75 4.49 4.30 1x0vA1 SER 244 HB2 0.02 -0.06 -0.03 -0.04 3.95 3.84 1x0vA1 SER 244 HB3 0.01 -0.02 0.13 -0.04 3.93 4.01 1x0vA1 GLY 245 H 0.01 0.03 0.10 -0.55 8.43 8.03 1x0vA1 GLY 245 HA2 0.01 -0.01 0.35 -0.51 4.01 3.85 1x0vA1 GLY 245 HA3 0.01 -0.03 0.26 -0.51 4.01 3.74 1x0vA1 PRO 246 HA 0.02 0.05 0.44 -0.51 4.44 4.45 1x0vA1 PRO 246 HB2 0.02 -0.05 0.08 -0.04 2.28 2.28 1x0vA1 PRO 246 HB3 0.02 0.02 0.03 -0.04 2.02 2.05 1x0vA1 PRO 246 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1x0vA1 PRO 246 HG3 0.01 0.07 0.06 -0.04 2.03 2.13 1x0vA1 PRO 246 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 1x0vA1 PRO 246 HD3 0.01 0.08 0.21 -0.04 3.65 3.91 1x0vA1 VAL 247 H 0.05 0.25 0.17 -0.55 8.24 8.16 1x0vA1 VAL 247 HA 0.08 0.06 0.84 -0.75 4.13 4.35 1x0vA1 VAL 247 HB 0.09 0.06 0.03 -0.04 2.12 2.27 1x0vA1 VAL 247 HG13 0.26 -0.05 -0.31 -0.04 0.97 0.83 1x0vA1 VAL 247 HG23 0.10 0.09 -0.24 -0.04 0.95 0.86 1x0vA1 SER 248 H 0.10 0.16 0.10 -0.55 8.46 8.27 1x0vA1 SER 248 HA 0.10 0.29 1.11 -0.75 4.49 5.24 1x0vA1 SER 248 HB2 0.07 -0.16 -0.03 -0.04 3.95 3.79 1x0vA1 SER 248 HB3 0.06 0.09 0.06 -0.04 3.93 4.10 1x0vA1 SER 249 H 0.10 0.25 0.15 -0.55 8.46 8.42 1x0vA1 SER 249 HA 0.22 0.14 0.38 -0.75 4.49 4.48 1x0vA1 SER 249 HB2 0.07 -0.07 0.13 -0.04 3.95 4.04 1x0vA1 SER 249 HB3 0.06 0.08 0.01 -0.04 3.93 4.04 1x0vA1 ALA 250 H 0.10 0.08 -0.21 -0.55 8.40 7.81 1x0vA1 ALA 250 HA 0.08 0.09 0.30 -0.75 4.34 4.06 1x0vA1 ALA 250 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 1x0vA1 THR 251 H 0.09 0.34 -0.28 -0.55 8.28 7.89 1x0vA1 THR 251 HA -0.02 -0.01 0.30 -0.75 4.39 3.90 1x0vA1 THR 251 HB -0.16 0.18 0.05 -0.04 4.32 4.35 1x0vA1 THR 251 HG23 -0.18 -0.02 -0.12 -0.04 1.22 0.85 1x0vA1 PHE 252 H 0.30 0.61 -0.32 -0.55 8.34 8.38 1x0vA1 PHE 252 HA 0.03 0.02 0.43 -0.75 4.62 4.35 1x0vA1 PHE 252 HB2 0.04 0.20 0.16 -0.04 3.15 3.51 1x0vA1 PHE 252 HB3 0.04 -0.04 0.16 -0.04 3.06 3.18 1x0vA1 PHE 252 HD2 0.06 0.02 0.06 -0.04 7.28 7.38 1x0vA1 PHE 252 HE2 0.08 -0.03 -0.10 -0.04 7.38 7.29 1x0vA1 PHE 252 HZ 0.11 -0.06 -0.04 -0.04 7.32 7.29 1x0vA1 LEU 253 H 0.09 0.59 -0.31 -0.55 8.37 8.19 1x0vA1 LEU 253 HA 0.07 0.06 0.69 -0.75 4.35 4.42 1x0vA1 LEU 253 HB2 0.05 0.11 0.08 -0.04 1.64 1.84 1x0vA1 LEU 253 HB3 0.05 -0.04 0.12 -0.04 1.64 1.73 1x0vA1 LEU 253 HG 0.10 0.04 -0.03 -0.04 1.64 1.71 1x0vA1 LEU 253 HD13 0.05 -0.02 -0.01 -0.04 0.93 0.91 1x0vA1 LEU 253 HD23 0.07 0.01 -0.08 -0.04 0.89 0.85 1x0vA1 GLU 254 H 0.00 0.37 -0.21 -0.55 8.60 8.22 1x0vA1 GLU 254 HA -0.00 0.14 0.53 -0.75 4.29 4.21 1x0vA1 GLU 254 HB2 -0.05 0.07 0.06 -0.04 2.09 2.13 1x0vA1 GLU 254 HB3 -0.03 -0.10 0.11 -0.04 1.99 1.93 1x0vA1 GLU 254 HG2 -0.02 0.06 0.06 -0.04 2.34 2.40 1x0vA1 GLU 254 HG3 -0.03 -0.05 0.03 -0.04 2.34 2.24 1x0vA1 SER 255 H -0.03 0.21 0.06 -0.55 8.46 8.16 1x0vA1 SER 255 HA -0.02 0.04 0.26 -0.75 4.49 4.02 1x0vA1 SER 255 HB2 -0.06 0.10 -0.04 -0.04 3.95 3.91 1x0vA1 SER 255 HB3 -0.06 -0.02 -0.10 -0.04 3.93 3.71 1x0vA1 CYS 256 H -0.04 0.05 -0.32 -0.55 8.50 7.64 1x0vA1 CYS 256 HA -0.03 0.13 0.31 -0.75 4.58 4.24 1x0vA1 CYS 256 HB2 -0.05 0.14 0.03 -0.04 2.97 3.04 1x0vA1 CYS 256 HB3 -0.04 -0.01 0.04 -0.04 2.97 2.92 1x0vA1 GLY 257 H -0.02 0.32 -0.55 -0.55 8.43 7.64 1x0vA1 GLY 257 HA2 0.07 0.14 0.67 -0.51 4.01 4.37 1x0vA1 GLY 257 HA3 0.07 0.15 0.42 -0.51 4.01 4.14 1x0vA1 VAL 258 H 0.09 0.67 0.26 -0.55 8.24 8.72 1x0vA1 VAL 258 HA 0.08 0.05 0.34 -0.75 4.13 3.85 1x0vA1 VAL 258 HB 0.08 0.08 0.17 -0.04 2.12 2.41 1x0vA1 VAL 258 HG13 0.05 0.01 0.03 -0.04 0.97 1.02 1x0vA1 VAL 258 HG23 0.05 -0.01 -0.06 -0.04 0.95 0.88 1x0vA1 ALA 259 H 0.03 0.21 -0.21 -0.55 8.40 7.88 1x0vA1 ALA 259 HA 0.02 0.06 0.45 -0.75 4.34 4.12 1x0vA1 ALA 259 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1x0vA1 ASP 260 H 0.00 0.59 -0.16 -0.55 8.40 8.28 1x0vA1 ASP 260 HA -0.03 -0.12 0.28 -0.75 4.63 4.01 1x0vA1 ASP 260 HB2 -0.02 0.03 -0.15 -0.04 2.71 2.52 1x0vA1 ASP 260 HB3 -0.01 0.22 -0.11 -0.04 2.70 2.77 1x0vA1 LEU 261 H 0.04 0.51 -0.44 -0.55 8.37 7.92 1x0vA1 LEU 261 HA 0.03 -0.02 0.42 -0.75 4.35 4.03 1x0vA1 LEU 261 HB2 0.07 0.17 0.05 -0.04 1.64 1.89 1x0vA1 LEU 261 HB3 0.06 0.15 0.09 -0.04 1.64 1.90 1x0vA1 LEU 261 HG 0.06 -0.07 -0.07 -0.04 1.64 1.51 1x0vA1 LEU 261 HD13 0.06 -0.03 0.02 -0.04 0.93 0.94 1x0vA1 LEU 261 HD23 0.09 0.03 -0.06 -0.04 0.89 0.91 1x0vA1 ILE 262 H 0.05 0.48 -0.12 -0.55 8.25 8.10 1x0vA1 ILE 262 HA 0.15 0.03 0.42 -0.75 4.18 4.02 1x0vA1 ILE 262 HB 0.04 0.09 0.20 -0.04 1.89 2.18 1x0vA1 ILE 262 HG12 0.09 -0.07 0.02 -0.04 1.49 1.49 1x0vA1 ILE 262 HG13 0.06 0.31 0.16 -0.04 1.21 1.70 1x0vA1 ILE 262 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.78 1x0vA1 ILE 262 HD13 0.03 -0.04 -0.05 -0.04 0.88 0.78 1x0vA1 THR 263 H 0.03 0.64 0.01 -0.55 8.28 8.40 1x0vA1 THR 263 HA 0.06 0.07 0.42 -0.75 4.39 4.19 1x0vA1 THR 263 HB -0.00 0.12 0.10 -0.04 4.32 4.50 1x0vA1 THR 263 HG23 -0.04 -0.02 -0.11 -0.04 1.22 1.00 1x0vA1 THR 264 H 0.01 0.62 -0.25 -0.55 8.28 8.11 1x0vA1 THR 264 HA -0.03 -0.06 0.57 -0.75 4.39 4.11 1x0vA1 THR 264 HB -0.02 0.15 0.13 -0.04 4.32 4.53 1x0vA1 THR 264 HG23 -0.06 -0.06 -0.02 -0.04 1.22 1.03 1x0vA1 CYS 265 H 0.01 0.70 -0.02 -0.55 8.50 8.64 1x0vA1 CYS 265 HA -0.08 -0.07 0.39 -0.75 4.58 4.07 1x0vA1 CYS 265 HB2 -0.00 0.10 0.09 -0.04 2.97 3.12 1x0vA1 CYS 265 HB3 -0.14 -0.07 0.03 -0.04 2.97 2.75 1x0vA1 TYR 266 H 0.14 0.37 -0.48 -0.55 8.29 7.77 1x0vA1 TYR 266 HA -0.01 0.14 0.87 -0.75 4.56 4.81 1x0vA1 TYR 266 HB2 -0.01 0.15 0.11 -0.04 3.06 3.28 1x0vA1 TYR 266 HB3 -0.00 -0.04 -0.03 -0.04 2.98 2.86 1x0vA1 TYR 266 HD2 0.00 0.11 0.02 -0.04 7.15 7.24 1x0vA1 TYR 266 HE2 0.01 -0.04 -0.05 -0.04 6.85 6.73 1x0vA1 GLY 267 H 0.06 0.61 0.10 -0.55 8.43 8.65 1x0vA1 GLY 267 HA2 0.03 0.22 0.94 -0.51 4.01 4.69 1x0vA1 GLY 267 HA3 0.04 -0.06 0.35 -0.51 4.01 3.83 1x0vA1 GLY 268 H -0.02 0.61 0.22 -0.55 8.43 8.69 1x0vA1 GLY 268 HA2 -0.05 0.08 0.61 -0.51 4.01 4.15 1x0vA1 GLY 268 HA3 -0.05 -0.03 0.46 -0.51 4.01 3.89 1x0vA1 ARG 269 H -0.05 0.14 0.24 -0.55 8.46 8.24 1x0vA1 ARG 269 HA -0.02 0.18 0.54 -0.75 4.34 4.28 1x0vA1 ARG 269 HB2 -0.03 -0.08 0.20 -0.04 1.90 1.95 1x0vA1 ARG 269 HB3 -0.02 0.04 0.06 -0.04 1.80 1.84 1x0vA1 ARG 269 HG2 -0.01 0.13 0.10 -0.04 1.67 1.85 1x0vA1 ARG 269 HG3 -0.02 0.00 0.13 -0.04 1.67 1.74 1x0vA1 ARG 269 HD2 0.01 0.04 0.09 -0.04 3.22 3.32 1x0vA1 ARG 269 HD3 0.01 0.04 0.11 -0.04 3.22 3.34 1x0vA1 ASN 270 H -0.06 0.08 -0.02 -0.55 8.53 7.99 1x0vA1 ASN 270 HA -0.08 0.03 0.43 -0.75 4.76 4.39 1x0vA1 ASN 270 HB2 -0.08 0.03 0.06 -0.04 2.88 2.84 1x0vA1 ASN 270 HB3 -0.12 0.12 -0.02 -0.04 2.79 2.72 1x0vA1 ASN 270 HD21 -0.05 -0.04 0.13 -0.04 7.03 7.03 1x0vA1 ASN 270 HD22 -0.06 0.00 0.14 -0.04 7.74 7.78 1x0vA1 ARG 271 H -0.07 0.09 -0.48 -0.55 8.46 7.45 1x0vA1 ARG 271 HA -0.13 0.13 0.38 -0.75 4.34 3.96 1x0vA1 ARG 271 HB2 -0.09 0.03 0.05 -0.04 1.90 1.86 1x0vA1 ARG 271 HB3 -0.06 0.09 0.00 -0.04 1.80 1.79 1x0vA1 ARG 271 HG2 -0.07 -0.14 -0.18 -0.04 1.67 1.24 1x0vA1 ARG 271 HG3 -0.12 0.01 -0.04 -0.04 1.67 1.48 1x0vA1 ARG 271 HD2 -0.11 -0.04 -0.02 -0.04 3.22 3.01 1x0vA1 ARG 271 HD3 -0.08 0.02 -0.35 -0.04 3.22 2.78 1x0vA1 LYS 272 H -0.04 0.45 -0.08 -0.55 8.42 8.20 1x0vA1 LYS 272 HA -0.01 0.06 0.38 -0.75 4.32 3.99 1x0vA1 LYS 272 HB2 -0.01 0.09 0.10 -0.04 1.87 2.01 1x0vA1 LYS 272 HB3 -0.01 -0.01 0.20 -0.04 1.79 1.93 1x0vA1 LYS 272 HG2 0.00 -0.03 -0.20 -0.04 1.46 1.19 1x0vA1 LYS 272 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1x0vA1 LYS 272 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 1x0vA1 LYS 272 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 1x0vA1 LYS 272 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 1x0vA1 LYS 272 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 1x0vA1 VAL 273 H -0.02 0.67 -0.06 -0.55 8.24 8.28 1x0vA1 VAL 273 HA 0.03 0.04 0.42 -0.75 4.13 3.86 1x0vA1 VAL 273 HB -0.03 0.02 0.09 -0.04 2.12 2.16 1x0vA1 VAL 273 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1x0vA1 VAL 273 HG23 -0.00 0.01 -0.04 -0.04 0.95 0.88 1x0vA1 ALA 274 H -0.06 0.50 -0.19 -0.55 8.40 8.11 1x0vA1 ALA 274 HA 0.08 -0.03 0.45 -0.75 4.34 4.09 1x0vA1 ALA 274 HB3 -0.34 0.02 0.21 -0.04 1.41 1.26 1x0vA1 GLU 275 H 0.01 0.71 -0.09 -0.55 8.60 8.69 1x0vA1 GLU 275 HA 0.10 0.15 0.41 -0.75 4.29 4.20 1x0vA1 GLU 275 HB2 0.01 0.01 0.18 -0.04 2.09 2.25 1x0vA1 GLU 275 HB3 0.02 0.07 0.16 -0.04 1.99 2.20 1x0vA1 GLU 275 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.28 1x0vA1 GLU 275 HG3 0.01 -0.03 -0.07 -0.04 2.34 2.22 1x0vA1 ALA 276 H 0.06 0.55 -0.11 -0.55 8.40 8.35 1x0vA1 ALA 276 HA 0.03 0.00 0.41 -0.75 4.34 4.03 1x0vA1 ALA 276 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 1x0vA1 PHE 277 H 0.23 0.59 -0.21 -0.55 8.34 8.40 1x0vA1 PHE 277 HA -0.01 0.02 0.41 -0.75 4.62 4.28 1x0vA1 PHE 277 HB2 0.04 -0.05 0.09 -0.04 3.15 3.19 1x0vA1 PHE 277 HB3 0.15 0.15 0.21 -0.04 3.06 3.52 1x0vA1 PHE 277 HD2 -0.12 -0.01 -0.20 -0.04 7.28 6.90 1x0vA1 PHE 277 HE2 -0.19 -0.09 -0.04 -0.04 7.38 7.03 1x0vA1 PHE 277 HZ -0.13 0.12 -0.03 -0.04 7.32 7.24 1x0vA1 ALA 278 H 0.29 0.59 -0.04 -0.55 8.40 8.69 1x0vA1 ALA 278 HA -0.00 -0.07 0.40 -0.75 4.34 3.91 1x0vA1 ALA 278 HB3 0.08 0.00 0.11 -0.04 1.41 1.56 1x0vA1 ARG 279 H 0.02 0.40 -0.20 -0.55 8.46 8.12 1x0vA1 ARG 279 HA -0.04 0.11 0.64 -0.75 4.34 4.30 1x0vA1 ARG 279 HB2 0.00 0.05 0.16 -0.04 1.90 2.08 1x0vA1 ARG 279 HB3 -0.00 0.00 0.19 -0.04 1.80 1.94 1x0vA1 ARG 279 HG2 -0.02 -0.06 -0.11 -0.04 1.67 1.45 1x0vA1 ARG 279 HG3 -0.02 -0.00 0.07 -0.04 1.67 1.67 1x0vA1 ARG 279 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 1x0vA1 ARG 279 HD3 -0.00 0.05 0.02 -0.04 3.22 3.25 1x0vA1 THR 280 H -0.06 0.60 0.13 -0.55 8.28 8.41 1x0vA1 THR 280 HA -0.06 0.15 0.68 -0.75 4.39 4.40 1x0vA1 THR 280 HB -0.05 -0.05 0.10 -0.04 4.32 4.28 1x0vA1 THR 280 HG23 -0.02 0.07 0.11 -0.04 1.22 1.33 1x0vA1 GLY 281 H -0.24 0.52 0.03 -0.55 8.43 8.19 1x0vA1 GLY 281 HA2 -0.39 0.06 0.31 -0.51 4.01 3.48 1x0vA1 GLY 281 HA3 -0.19 0.07 0.51 -0.51 4.01 3.89 1x0vA1 LYS 282 H -0.15 0.03 -0.38 -0.55 8.42 7.37 1x0vA1 LYS 282 HA -0.09 0.05 0.54 -0.75 4.32 4.07 1x0vA1 LYS 282 HB2 -0.04 0.01 -0.01 -0.04 1.87 1.79 1x0vA1 LYS 282 HB3 -0.03 -0.08 -0.05 -0.04 1.79 1.60 1x0vA1 LYS 282 HG2 -0.04 -0.02 -0.02 -0.04 1.46 1.34 1x0vA1 LYS 282 HG3 -0.06 0.08 -0.08 -0.04 1.46 1.36 1x0vA1 LYS 282 HD2 -0.02 0.01 -0.05 -0.04 1.69 1.59 1x0vA1 LYS 282 HD3 -0.02 -0.04 -0.09 -0.04 1.68 1.50 1x0vA1 LYS 282 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 1x0vA1 LYS 282 HE3 -0.03 0.05 -0.01 -0.04 2.99 2.95 1x0vA1 SER 283 H -0.04 0.06 0.14 -0.55 8.46 8.08 1x0vA1 SER 283 HA 0.05 0.22 0.40 -0.75 4.49 4.41 1x0vA1 SER 283 HB2 0.03 -0.05 0.16 -0.04 3.95 4.06 1x0vA1 SER 283 HB3 -0.00 0.15 0.16 -0.04 3.93 4.20 1x0vA1 ILE 284 H 0.15 0.24 0.19 -0.55 8.25 8.28 1x0vA1 ILE 284 HA 0.13 0.16 0.42 -0.75 4.18 4.14 1x0vA1 ILE 284 HB -0.04 -0.05 0.19 -0.04 1.89 1.96 1x0vA1 ILE 284 HG12 -0.05 0.08 0.16 -0.04 1.49 1.63 1x0vA1 ILE 284 HG13 -0.29 0.04 0.10 -0.04 1.21 1.02 1x0vA1 ILE 284 HG23 -0.05 -0.01 -0.07 -0.04 0.93 0.76 1x0vA1 ILE 284 HD13 -0.28 0.01 0.02 -0.04 0.88 0.59 1x0vA1 GLU 285 H 0.02 0.14 -0.04 -0.55 8.60 8.18 1x0vA1 GLU 285 HA 0.01 0.06 0.35 -0.75 4.29 3.95 1x0vA1 GLU 285 HB2 0.01 0.05 0.10 -0.04 2.09 2.21 1x0vA1 GLU 285 HB3 0.02 -0.01 0.07 -0.04 1.99 2.02 1x0vA1 GLU 285 HG2 0.01 0.02 -0.26 -0.04 2.34 2.07 1x0vA1 GLU 285 HG3 0.01 -0.02 0.01 -0.04 2.34 2.29 1x0vA1 GLN 286 H 0.02 0.08 -0.43 -0.55 8.47 7.60 1x0vA1 GLN 286 HA 0.01 0.08 0.42 -0.75 4.36 4.10 1x0vA1 GLN 286 HB2 0.00 -0.03 0.06 -0.04 2.15 2.13 1x0vA1 GLN 286 HB3 0.00 0.09 0.01 -0.04 2.02 2.08 1x0vA1 GLN 286 HG2 -0.00 0.05 -0.24 -0.04 2.40 2.16 1x0vA1 GLN 286 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.36 1x0vA1 GLN 286 HE21 -0.02 0.04 -0.01 -0.04 6.97 6.93 1x0vA1 GLN 286 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 1x0vA1 LEU 287 H 0.03 0.53 -0.22 -0.55 8.37 8.17 1x0vA1 LEU 287 HA 0.01 0.08 0.40 -0.75 4.35 4.09 1x0vA1 LEU 287 HB2 0.06 0.11 0.13 -0.04 1.64 1.90 1x0vA1 LEU 287 HB3 0.04 -0.05 -0.02 -0.04 1.64 1.56 1x0vA1 LEU 287 HG 0.03 -0.03 -0.13 -0.04 1.64 1.48 1x0vA1 LEU 287 HD13 0.11 0.03 -0.18 -0.04 0.93 0.85 1x0vA1 LEU 287 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.81 1x0vA1 GLU 288 H 0.02 0.56 -0.19 -0.55 8.60 8.44 1x0vA1 GLU 288 HA 0.00 0.02 0.33 -0.75 4.29 3.89 1x0vA1 GLU 288 HB2 0.00 0.10 0.10 -0.04 2.09 2.26 1x0vA1 GLU 288 HB3 -0.00 0.06 -0.18 -0.04 1.99 1.83 1x0vA1 GLU 288 HG2 -0.01 0.03 0.06 -0.04 2.34 2.38 1x0vA1 GLU 288 HG3 0.00 0.07 0.03 -0.04 2.34 2.40 1x0vA1 LYS 289 H 0.01 0.60 -0.11 -0.55 8.42 8.36 1x0vA1 LYS 289 HA 0.01 -0.18 0.34 -0.75 4.32 3.73 1x0vA1 LYS 289 HB2 0.01 0.03 0.15 -0.04 1.87 2.01 1x0vA1 LYS 289 HB3 0.01 0.17 0.15 -0.04 1.79 2.07 1x0vA1 LYS 289 HG2 0.00 0.05 -0.11 -0.04 1.46 1.36 1x0vA1 LYS 289 HG3 0.01 -0.06 0.06 -0.04 1.46 1.43 1x0vA1 LYS 289 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1x0vA1 LYS 289 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 1x0vA1 LYS 289 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 1x0vA1 LYS 289 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 1x0vA1 GLU 290 H 0.00 0.35 -0.60 -0.55 8.60 7.81 1x0vA1 GLU 290 HA -0.00 0.12 0.80 -0.75 4.29 4.45 1x0vA1 GLU 290 HB2 0.00 0.05 0.11 -0.04 2.09 2.21 1x0vA1 GLU 290 HB3 -0.00 -0.04 0.16 -0.04 1.99 2.07 1x0vA1 GLU 290 HG2 -0.00 -0.03 0.02 -0.04 2.34 2.28 1x0vA1 GLU 290 HG3 -0.00 -0.02 -0.07 -0.04 2.34 2.20 1x0vA1 LEU 291 H 0.00 0.32 0.02 -0.55 8.37 8.16 1x0vA1 LEU 291 HA -0.00 0.14 0.79 -0.75 4.35 4.52 1x0vA1 LEU 291 HB2 0.00 0.02 -0.01 -0.04 1.64 1.61 1x0vA1 LEU 291 HB3 0.00 -0.08 0.10 -0.04 1.64 1.62 1x0vA1 LEU 291 HG 0.00 0.00 -0.45 -0.04 1.64 1.15 1x0vA1 LEU 291 HD13 0.01 -0.03 -0.08 -0.04 0.93 0.79 1x0vA1 LEU 291 HD23 0.00 0.01 0.07 -0.04 0.89 0.93 1x0vA1 LEU 292 H 0.00 1.02 0.36 -0.55 8.37 9.21 1x0vA1 LEU 292 HA 0.02 0.22 0.88 -0.75 4.35 4.71 1x0vA1 LEU 292 HB2 0.01 -0.03 0.14 -0.04 1.64 1.72 1x0vA1 LEU 292 HB3 0.01 -0.08 0.23 -0.04 1.64 1.76 1x0vA1 LEU 292 HG 0.00 -0.10 -0.01 -0.04 1.64 1.49 1x0vA1 LEU 292 HD13 0.01 0.14 -0.11 -0.04 0.93 0.93 1x0vA1 LEU 292 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.70 1x0vA1 ASN 293 H 0.00 0.24 -0.04 -0.55 8.53 8.18 1x0vA1 ASN 293 HA 0.01 0.14 0.35 -0.75 4.76 4.50 1x0vA1 ASN 293 HB2 0.10 -0.02 0.18 -0.04 2.88 3.10 1x0vA1 ASN 293 HB3 0.01 0.02 0.12 -0.04 2.79 2.91 1x0vA1 ASN 293 HD21 -0.10 0.13 -0.04 -0.04 7.03 6.97 1x0vA1 ASN 293 HD22 -0.08 0.01 0.00 -0.04 7.74 7.63 1x0vA1 GLY 294 H 0.01 0.14 -0.59 -0.55 8.43 7.44 1x0vA1 GLY 294 HA2 0.00 -0.05 0.13 -0.51 4.01 3.59 1x0vA1 GLY 294 HA3 0.00 0.08 0.37 -0.51 4.01 3.96 1x0vA1 GLN 295 H 0.01 0.94 -0.35 -0.55 8.47 8.52 1x0vA1 GLN 295 HA -0.07 -0.04 0.44 -0.75 4.36 3.93 1x0vA1 GLN 295 HB2 0.01 -0.00 0.13 -0.04 2.15 2.24 1x0vA1 GLN 295 HB3 -0.03 -0.10 0.04 -0.04 2.02 1.89 1x0vA1 GLN 295 HG2 0.05 0.25 0.04 -0.04 2.40 2.70 1x0vA1 GLN 295 HG3 0.06 -0.10 0.05 -0.04 2.39 2.36 1x0vA1 GLN 295 HE21 -0.13 -0.04 0.05 -0.04 6.97 6.81 1x0vA1 GLN 295 HE22 0.02 -0.02 0.04 -0.04 7.69 7.69 1x0vA1 LYS 296 H -0.07 0.05 0.20 -0.55 8.42 8.05 1x0vA1 LYS 296 HA -0.02 0.05 0.46 -0.75 4.32 4.06 1x0vA1 LYS 296 HB2 -0.05 0.04 0.18 -0.04 1.87 2.00 1x0vA1 LYS 296 HB3 -0.03 -0.11 0.10 -0.04 1.79 1.72 1x0vA1 LYS 296 HG2 -0.01 -0.02 0.00 -0.04 1.46 1.39 1x0vA1 LYS 296 HG3 0.01 0.10 -0.02 -0.04 1.46 1.50 1x0vA1 LYS 296 HD2 -0.01 0.04 0.04 -0.04 1.69 1.73 1x0vA1 LYS 296 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 1x0vA1 LYS 296 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 1x0vA1 LYS 296 HE3 0.02 -0.03 0.04 -0.04 2.99 2.98 1x0vA1 LEU 297 H -0.01 0.12 0.20 -0.55 8.37 8.13 1x0vA1 LEU 297 HA -0.02 0.05 0.51 -0.75 4.35 4.15 1x0vA1 LEU 297 HB2 -0.02 0.08 0.16 -0.04 1.64 1.82 1x0vA1 LEU 297 HB3 -0.03 -0.04 0.06 -0.04 1.64 1.59 1x0vA1 LEU 297 HG -0.05 -0.16 0.05 -0.04 1.64 1.43 1x0vA1 LEU 297 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.82 1x0vA1 LEU 297 HD23 -0.05 0.04 0.01 -0.04 0.89 0.84 1x0vA1 GLN 298 H -0.02 0.14 0.23 -0.55 8.47 8.28 1x0vA1 GLN 298 HA 0.02 0.11 0.59 -0.75 4.36 4.33 1x0vA1 GLN 298 HB2 -0.01 0.10 0.18 -0.04 2.15 2.39 1x0vA1 GLN 298 HB3 0.02 -0.01 0.18 -0.04 2.02 2.16 1x0vA1 GLN 298 HG2 -0.04 -0.17 0.19 -0.04 2.40 2.34 1x0vA1 GLN 298 HG3 -0.03 0.21 0.14 -0.04 2.39 2.67 1x0vA1 GLN 298 HE21 0.00 -0.03 0.11 -0.04 6.97 7.02 1x0vA1 GLN 298 HE22 0.00 0.08 0.14 -0.04 7.69 7.88 1x0vA1 GLY 299 H -0.05 0.04 -0.04 -0.55 8.43 7.83 1x0vA1 GLY 299 HA2 -0.08 0.04 0.16 -0.51 4.01 3.62 1x0vA1 GLY 299 HA3 -0.09 0.16 0.23 -0.51 4.01 3.79 1x0vA1 PRO 300 HA 0.10 0.11 0.37 -0.51 4.44 4.51 1x0vA1 PRO 300 HB2 0.07 0.02 0.02 -0.04 2.28 2.35 1x0vA1 PRO 300 HB3 -0.14 0.10 0.04 -0.04 2.02 1.98 1x0vA1 PRO 300 HG2 -0.10 0.03 0.04 -0.04 2.03 1.95 1x0vA1 PRO 300 HG3 -0.15 0.11 0.04 -0.04 2.03 1.99 1x0vA1 PRO 300 HD2 -0.03 0.22 -0.27 -0.04 3.68 3.56 1x0vA1 PRO 300 HD3 -0.08 0.03 0.06 -0.04 3.65 3.62 1x0vA1 GLU 301 H 0.07 0.24 -0.19 -0.55 8.60 8.18 1x0vA1 GLU 301 HA 0.08 0.05 0.35 -0.75 4.29 4.01 1x0vA1 GLU 301 HB2 0.05 0.06 0.16 -0.04 2.09 2.31 1x0vA1 GLU 301 HB3 0.03 -0.01 -0.01 -0.04 1.99 1.95 1x0vA1 GLU 301 HG2 0.03 -0.01 0.03 -0.04 2.34 2.36 1x0vA1 GLU 301 HG3 0.05 0.13 0.07 -0.04 2.34 2.55 1x0vA1 THR 302 H -0.00 0.71 -0.10 -0.55 8.28 8.33 1x0vA1 THR 302 HA -0.06 -0.04 0.42 -0.75 4.39 3.96 1x0vA1 THR 302 HB -0.11 0.17 0.13 -0.04 4.32 4.48 1x0vA1 THR 302 HG23 -0.23 -0.01 -0.22 -0.04 1.22 0.72 1x0vA1 ALA 303 H -0.02 0.57 -0.10 -0.55 8.40 8.31 1x0vA1 ALA 303 HA -0.12 0.00 0.46 -0.75 4.34 3.92 1x0vA1 ALA 303 HB3 0.14 0.04 0.09 -0.04 1.41 1.65 1x0vA1 ARG 304 H 0.07 0.56 -0.25 -0.55 8.46 8.28 1x0vA1 ARG 304 HA -0.13 0.01 0.40 -0.75 4.34 3.87 1x0vA1 ARG 304 HB2 -0.35 0.05 0.09 -0.04 1.90 1.65 1x0vA1 ARG 304 HB3 -0.13 0.11 0.11 -0.04 1.80 1.84 1x0vA1 ARG 304 HG2 -0.13 -0.05 0.03 -0.04 1.67 1.48 1x0vA1 ARG 304 HG3 -0.35 0.00 0.01 -0.04 1.67 1.29 1x0vA1 ARG 304 HD2 -0.13 -0.02 -0.06 -0.04 3.22 2.96 1x0vA1 ARG 304 HD3 -0.20 0.00 -0.03 -0.04 3.22 2.95 1x0vA1 GLU 305 H -0.07 0.40 -0.18 -0.55 8.60 8.21 1x0vA1 GLU 305 HA -0.07 0.02 0.47 -0.75 4.29 3.96 1x0vA1 GLU 305 HB2 -0.06 0.05 0.14 -0.04 2.09 2.17 1x0vA1 GLU 305 HB3 -0.09 -0.00 -0.12 -0.04 1.99 1.74 1x0vA1 GLU 305 HG2 -0.03 -0.11 -0.05 -0.04 2.34 2.11 1x0vA1 GLU 305 HG3 -0.02 0.05 -0.31 -0.04 2.34 2.03 1x0vA1 LEU 306 H -0.17 0.60 -0.09 -0.55 8.37 8.17 1x0vA1 LEU 306 HA -0.19 0.01 0.40 -0.75 4.35 3.81 1x0vA1 LEU 306 HB2 -0.22 0.12 0.17 -0.04 1.64 1.67 1x0vA1 LEU 306 HB3 -0.35 -0.02 0.05 -0.04 1.64 1.28 1x0vA1 LEU 306 HG -0.39 0.26 -0.03 -0.04 1.64 1.44 1x0vA1 LEU 306 HD13 -1.03 -0.01 -0.02 -0.04 0.93 -0.17 1x0vA1 LEU 306 HD23 -0.78 -0.03 -0.06 -0.04 0.89 -0.02 1x0vA1 TYR 307 H -0.12 0.58 -0.21 -0.55 8.29 7.99 1x0vA1 TYR 307 HA -0.20 -0.01 0.35 -0.75 4.56 3.94 1x0vA1 TYR 307 HB2 -0.81 0.01 0.06 -0.04 3.06 2.27 1x0vA1 TYR 307 HB3 -0.87 0.15 0.13 -0.04 2.98 2.34 1x0vA1 TYR 307 HD2 -0.36 0.05 -0.09 -0.04 7.15 6.70 1x0vA1 TYR 307 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.74 1x0vA1 SER 308 H -0.13 0.43 -0.29 -0.55 8.46 7.93 1x0vA1 SER 308 HA -0.29 -0.00 0.41 -0.75 4.49 3.85 1x0vA1 SER 308 HB2 -0.04 0.01 0.13 -0.04 3.95 4.01 1x0vA1 SER 308 HB3 -0.05 0.15 0.18 -0.04 3.93 4.17 1x0vA1 ILE 309 H -0.11 0.52 -0.18 -0.55 8.25 7.93 1x0vA1 ILE 309 HA -0.03 0.00 0.42 -0.75 4.18 3.81 1x0vA1 ILE 309 HB -0.19 0.13 0.15 -0.04 1.89 1.93 1x0vA1 ILE 309 HG12 -0.07 -0.21 -0.03 -0.04 1.49 1.15 1x0vA1 ILE 309 HG13 -0.08 0.29 0.08 -0.04 1.21 1.46 1x0vA1 ILE 309 HG23 -0.46 -0.02 -0.06 -0.04 0.93 0.35 1x0vA1 ILE 309 HD13 -0.04 -0.02 -0.09 -0.04 0.88 0.69 1x0vA1 LEU 310 H -0.14 0.62 -0.07 -0.55 8.37 8.23 1x0vA1 LEU 310 HA 0.01 0.10 0.46 -0.75 4.35 4.17 1x0vA1 LEU 310 HB2 -0.01 0.03 -0.01 -0.04 1.64 1.60 1x0vA1 LEU 310 HB3 0.12 -0.13 -0.39 -0.04 1.64 1.19 1x0vA1 LEU 310 HG -0.02 0.15 0.04 -0.04 1.64 1.77 1x0vA1 LEU 310 HD13 0.23 -0.00 -0.09 -0.04 0.93 1.03 1x0vA1 LEU 310 HD23 0.20 0.01 -0.08 -0.04 0.89 0.99 1x0vA1 GLN 311 H -0.42 0.84 -0.02 -0.55 8.47 8.32 1x0vA1 GLN 311 HA -0.21 -0.10 0.42 -0.75 4.36 3.72 1x0vA1 GLN 311 HB2 -0.48 -0.05 0.06 -0.04 2.15 1.65 1x0vA1 GLN 311 HB3 -1.18 -0.01 0.11 -0.04 2.02 0.90 1x0vA1 GLN 311 HG2 -1.18 -0.05 -0.06 -0.04 2.40 1.07 1x0vA1 GLN 311 HG3 -0.67 0.12 0.18 -0.04 2.39 1.98 1x0vA1 GLN 311 HE21 -0.34 -0.03 -0.04 -0.04 6.97 6.52 1x0vA1 GLN 311 HE22 -0.34 -0.02 -0.04 -0.04 7.69 7.26 1x0vA1 HIS 312 H -0.19 0.43 -0.25 -0.55 8.41 7.85 1x0vA1 HIS 312 HA -0.07 0.02 0.39 -0.75 4.63 4.22 1x0vA1 HIS 312 HB2 -0.07 0.15 0.13 -0.04 3.26 3.42 1x0vA1 HIS 312 HB3 -0.04 -0.04 0.05 -0.04 3.20 3.13 1x0vA1 HIS 312 HD2 -0.04 -0.01 0.05 -0.04 6.97 6.92 1x0vA1 HIS 312 HE1 -0.05 -0.05 0.02 -0.04 7.75 7.62 1x0vA1 LYS 313 H 0.03 0.24 -0.45 -0.55 8.42 7.67 1x0vA1 LYS 313 HA 0.05 0.16 0.78 -0.75 4.32 4.56 1x0vA1 LYS 313 HB2 0.11 0.01 0.09 -0.04 1.87 2.04 1x0vA1 LYS 313 HB3 0.09 -0.04 0.12 -0.04 1.79 1.92 1x0vA1 LYS 313 HG2 0.08 -0.01 -0.05 -0.04 1.46 1.44 1x0vA1 LYS 313 HG3 0.10 0.09 -0.02 -0.04 1.46 1.58 1x0vA1 LYS 313 HD2 0.32 0.00 -0.01 -0.04 1.69 1.96 1x0vA1 LYS 313 HD3 0.13 -0.03 0.01 -0.04 1.68 1.75 1x0vA1 LYS 313 HE2 0.16 -0.00 -0.00 -0.04 2.99 3.10 1x0vA1 LYS 313 HE3 0.23 0.01 -0.01 -0.04 2.99 3.18 1x0vA1 GLY 314 H -0.02 0.33 -0.27 -0.55 8.43 7.93 1x0vA1 GLY 314 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.82 1x0vA1 GLY 314 HA3 0.01 0.05 0.42 -0.51 4.01 3.98 1x0vA1 LEU 315 H 0.05 0.65 -0.10 -0.55 8.37 8.42 1x0vA1 LEU 315 HA 0.08 0.18 0.71 -0.75 4.35 4.56 1x0vA1 LEU 315 HB2 0.19 0.02 0.05 -0.04 1.64 1.85 1x0vA1 LEU 315 HB3 0.26 -0.05 0.14 -0.04 1.64 1.95 1x0vA1 LEU 315 HG 0.11 0.15 -0.23 -0.04 1.64 1.63 1x0vA1 LEU 315 HD13 0.23 -0.00 -0.02 -0.04 0.93 1.09 1x0vA1 LEU 315 HD23 0.07 0.01 -0.03 -0.04 0.89 0.90 1x0vA1 VAL 316 H 0.05 0.17 -0.35 -0.55 8.24 7.56 1x0vA1 VAL 316 HA 0.15 0.07 0.24 -0.75 4.13 3.84 1x0vA1 VAL 316 HB 0.08 0.02 -0.03 -0.04 2.12 2.15 1x0vA1 VAL 316 HG13 0.21 0.02 -0.15 -0.04 0.97 1.01 1x0vA1 VAL 316 HG23 -0.02 0.00 -0.09 -0.04 0.95 0.80 1x0vA1 ASP 317 H 0.06 0.12 -0.25 -0.55 8.40 7.78 1x0vA1 ASP 317 HA 0.03 0.13 0.38 -0.75 4.63 4.42 1x0vA1 ASP 317 HB2 -0.02 0.05 0.04 -0.04 2.71 2.73 1x0vA1 ASP 317 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 1x0vA1 LYS 318 H 0.07 0.22 -0.58 -0.55 8.42 7.58 1x0vA1 LYS 318 HA -0.17 0.08 0.48 -0.75 4.32 3.96 1x0vA1 LYS 318 HB2 0.17 0.21 0.10 -0.04 1.87 2.31 1x0vA1 LYS 318 HB3 -0.32 -0.03 0.05 -0.04 1.79 1.44 1x0vA1 LYS 318 HG2 0.03 -0.11 0.01 -0.04 1.46 1.36 1x0vA1 LYS 318 HG3 0.04 -0.01 0.04 -0.04 1.46 1.49 1x0vA1 LYS 318 HD2 -0.10 -0.00 0.02 -0.04 1.69 1.57 1x0vA1 LYS 318 HD3 -0.10 0.04 -0.06 -0.04 1.68 1.52 1x0vA1 LYS 318 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 1x0vA1 LYS 318 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 1x0vA1 PHE 319 H 0.22 0.25 -0.43 -0.55 8.34 7.83 1x0vA1 PHE 319 HA -0.05 0.22 0.87 -0.75 4.62 4.90 1x0vA1 PHE 319 HB2 0.22 -0.01 0.12 -0.04 3.15 3.44 1x0vA1 PHE 319 HB3 0.03 -0.13 0.13 -0.04 3.06 3.05 1x0vA1 PHE 319 HD2 0.01 0.01 -0.02 -0.04 7.28 7.24 1x0vA1 PHE 319 HE2 0.23 0.01 -0.01 -0.04 7.38 7.57 1x0vA1 PHE 319 HZ 0.16 -0.00 -0.22 -0.04 7.32 7.22 1x0vA1 PRO 320 HA 0.03 0.06 0.37 -0.51 4.44 4.39 1x0vA1 PRO 320 HB2 -0.10 0.07 0.07 -0.04 2.28 2.28 1x0vA1 PRO 320 HB3 -0.09 -0.01 0.07 -0.04 2.02 1.95 1x0vA1 PRO 320 HG2 -0.51 0.05 0.08 -0.04 2.03 1.61 1x0vA1 PRO 320 HG3 -0.18 0.16 0.05 -0.04 2.03 2.01 1x0vA1 PRO 320 HD2 -0.23 0.06 0.13 -0.04 3.68 3.60 1x0vA1 PRO 320 HD3 -0.23 0.32 -0.71 -0.04 3.65 2.99 1x0vA1 LEU 321 H 0.07 0.15 -0.12 -0.55 8.37 7.92 1x0vA1 LEU 321 HA 0.02 0.07 0.45 -0.75 4.35 4.14 1x0vA1 LEU 321 HB2 0.08 0.06 -0.01 -0.04 1.64 1.73 1x0vA1 LEU 321 HB3 0.02 0.01 0.03 -0.04 1.64 1.66 1x0vA1 LEU 321 HG 0.11 0.02 -0.14 -0.04 1.64 1.59 1x0vA1 LEU 321 HD13 0.35 -0.02 -0.21 -0.04 0.93 1.01 1x0vA1 LEU 321 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 1x0vA1 PHE 322 H 0.15 0.11 -0.24 -0.55 8.34 7.81 1x0vA1 PHE 322 HA 0.11 -0.01 0.19 -0.75 4.62 4.15 1x0vA1 PHE 322 HB2 0.20 0.21 0.11 -0.04 3.15 3.63 1x0vA1 PHE 322 HB3 0.03 -0.08 0.10 -0.04 3.06 3.08 1x0vA1 PHE 322 HD2 -0.07 -0.02 -0.07 -0.04 7.28 7.08 1x0vA1 PHE 322 HE2 -0.05 0.02 -0.02 -0.04 7.38 7.28 1x0vA1 PHE 322 HZ 0.04 0.06 -0.07 -0.04 7.32 7.31 1x0vA1 ALA 324 HA 0.15 -0.11 0.28 -0.75 4.34 3.91 1x0vA1 ALA 324 HB3 0.03 0.02 0.09 -0.04 1.41 1.51 1x0vA1 VAL 325 H 0.34 0.65 -0.91 -0.55 8.24 7.76 1x0vA1 VAL 325 HA 0.38 -0.02 0.43 -0.75 4.13 4.17 1x0vA1 VAL 325 HB 0.19 0.18 0.19 -0.04 2.12 2.64 1x0vA1 VAL 325 HG13 -0.05 -0.05 -0.06 -0.04 0.97 0.77 1x0vA1 VAL 325 HG23 0.16 0.10 -0.01 -0.04 0.95 1.16 1x0vA1 TYR 326 H 0.30 0.62 0.24 -0.55 8.29 8.90 1x0vA1 TYR 326 HA 0.16 -0.00 0.38 -0.75 4.56 4.34 1x0vA1 TYR 326 HB2 0.07 0.06 -0.01 -0.04 3.06 3.14 1x0vA1 TYR 326 HB3 0.06 0.05 -0.05 -0.04 2.98 2.99 1x0vA1 TYR 326 HD2 -0.17 0.00 -0.22 -0.04 7.15 6.72 1x0vA1 TYR 326 HE2 -0.91 0.00 -0.09 -0.04 6.85 5.82 1x0vA1 LYS 327 H 0.17 0.25 -0.24 -0.55 8.42 8.04 1x0vA1 LYS 327 HA -0.23 -0.01 0.40 -0.75 4.32 3.72 1x0vA1 LYS 327 HB2 0.09 0.17 0.04 -0.04 1.87 2.12 1x0vA1 LYS 327 HB3 0.02 -0.02 -0.03 -0.04 1.79 1.72 1x0vA1 LYS 327 HG2 0.10 -0.03 -0.01 -0.04 1.46 1.46 1x0vA1 LYS 327 HG3 0.20 -0.01 -0.04 -0.04 1.46 1.57 1x0vA1 LYS 327 HD2 0.11 0.11 -0.01 -0.04 1.69 1.85 1x0vA1 LYS 327 HD3 0.08 -0.02 -0.03 -0.04 1.68 1.67 1x0vA1 LYS 327 HE2 0.16 -0.05 -0.05 -0.04 2.99 3.00 1x0vA1 LYS 327 HE3 0.18 0.04 -0.08 -0.04 2.99 3.09 1x0vA1 VAL 328 H 0.06 0.55 -0.30 -0.55 8.24 8.01 1x0vA1 VAL 328 HA -0.04 0.17 0.50 -0.75 4.13 4.01 1x0vA1 VAL 328 HB 0.13 0.06 0.10 -0.04 2.12 2.38 1x0vA1 VAL 328 HG13 -0.54 -0.01 -0.17 -0.04 0.97 0.21 1x0vA1 VAL 328 HG23 0.04 0.06 -0.15 -0.04 0.95 0.86 1x0vA1 CYS 329 H -0.11 0.54 -0.03 -0.55 8.50 8.36 1x0vA1 CYS 329 HA -0.49 0.03 0.50 -0.75 4.58 3.87 1x0vA1 CYS 329 HB2 -0.24 0.11 0.19 -0.04 2.97 2.99 1x0vA1 CYS 329 HB3 -0.85 -0.13 0.03 -0.04 2.97 1.98 1x0vA1 TYR 330 H -0.34 0.53 -0.10 -0.55 8.29 7.83 1x0vA1 TYR 330 HA -0.15 0.19 1.05 -0.75 4.56 4.89 1x0vA1 TYR 330 HB2 -1.02 0.07 -0.04 -0.04 3.06 2.04 1x0vA1 TYR 330 HB3 -0.25 -0.04 0.04 -0.04 2.98 2.69 1x0vA1 TYR 330 HD2 -0.24 0.07 0.00 -0.04 7.15 6.95 1x0vA1 TYR 330 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 1x0vA1 GLU 331 H -0.23 0.36 0.03 -0.55 8.60 8.22 1x0vA1 GLU 331 HA -0.07 0.23 1.06 -0.75 4.29 4.76 1x0vA1 GLU 331 HB2 -0.13 0.00 0.22 -0.04 2.09 2.14 1x0vA1 GLU 331 HB3 -0.04 -0.02 0.21 -0.04 1.99 2.11 1x0vA1 GLU 331 HG2 -0.05 0.05 -0.03 -0.04 2.34 2.26 1x0vA1 GLU 331 HG3 -0.35 -0.05 -0.20 -0.04 2.34 1.70 1x0vA1 GLY 332 H -0.05 0.12 -0.29 -0.55 8.43 7.66 1x0vA1 GLY 332 HA2 -0.00 0.02 0.22 -0.51 4.01 3.74 1x0vA1 GLY 332 HA3 -0.01 0.02 0.36 -0.51 4.01 3.87 1x0vA1 GLN 333 H -0.03 0.35 -0.39 -0.55 8.47 7.85 1x0vA1 GLN 333 HA 0.01 0.06 0.31 -0.75 4.36 3.98 1x0vA1 GLN 333 HB2 0.01 -0.03 -0.16 -0.04 2.15 1.94 1x0vA1 GLN 333 HB3 0.02 -0.08 -0.34 -0.04 2.02 1.58 1x0vA1 GLN 333 HG2 0.03 0.13 -0.23 -0.04 2.40 2.29 1x0vA1 GLN 333 HG3 0.03 -0.02 -0.02 -0.04 2.39 2.34 1x0vA1 GLN 333 HE21 0.06 0.00 -0.04 -0.04 6.97 6.95 1x0vA1 GLN 333 HE22 0.05 -0.01 -0.04 -0.04 7.69 7.65 1x0vA1 PRO 334 HA -0.03 0.08 0.45 -0.51 4.44 4.43 1x0vA1 PRO 334 HB2 -0.01 -0.08 0.01 -0.04 2.28 2.16 1x0vA1 PRO 334 HB3 -0.02 0.03 0.10 -0.04 2.02 2.08 1x0vA1 PRO 334 HG2 -0.00 0.00 0.08 -0.04 2.03 2.07 1x0vA1 PRO 334 HG3 -0.01 0.12 0.12 -0.04 2.03 2.21 1x0vA1 PRO 334 HD2 0.01 0.02 0.16 -0.04 3.68 3.83 1x0vA1 PRO 334 HD3 0.00 0.21 0.24 -0.04 3.65 4.06 1x0vA1 VAL 335 H -0.07 0.22 0.19 -0.55 8.24 8.03 1x0vA1 VAL 335 HA -0.17 0.12 0.36 -0.75 4.13 3.68 1x0vA1 VAL 335 HB -0.23 0.07 0.13 -0.04 2.12 2.05 1x0vA1 VAL 335 HG13 -0.07 0.02 0.04 -0.04 0.97 0.92 1x0vA1 VAL 335 HG23 -0.45 -0.01 0.02 -0.04 0.95 0.48 1x0vA1 GLY 336 H -0.03 0.10 -0.24 -0.55 8.43 7.72 1x0vA1 GLY 336 HA2 0.04 0.09 0.34 -0.51 4.01 3.96 1x0vA1 GLY 336 HA3 -0.00 0.05 0.27 -0.51 4.01 3.82 1x0vA1 GLU 337 H 0.01 0.54 -0.79 -0.55 8.60 7.82 1x0vA1 GLU 337 HA -0.21 0.15 0.84 -0.75 4.29 4.31 1x0vA1 GLU 337 HB2 0.02 0.23 -0.02 -0.04 2.09 2.29 1x0vA1 GLU 337 HB3 0.04 -0.06 0.09 -0.04 1.99 2.02 1x0vA1 GLU 337 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 1x0vA1 GLU 337 HG3 0.01 -0.05 -0.15 -0.04 2.34 2.10 1x0vA1 PHE 338 H 0.14 0.63 -0.08 -0.55 8.34 8.47 1x0vA1 PHE 338 HA 0.02 0.09 0.32 -0.75 4.62 4.30 1x0vA1 PHE 338 HB2 0.02 0.17 0.15 -0.04 3.15 3.45 1x0vA1 PHE 338 HB3 0.03 -0.05 0.04 -0.04 3.06 3.04 1x0vA1 PHE 338 HD2 0.10 0.00 -0.16 -0.04 7.28 7.18 1x0vA1 PHE 338 HE2 0.10 0.00 -0.14 -0.04 7.38 7.30 1x0vA1 PHE 338 HZ 0.07 -0.00 -0.03 -0.04 7.32 7.31 1x0vA1 ILE 339 H 0.04 0.19 -0.15 -0.55 8.25 7.78 1x0vA1 ILE 339 HA -0.10 0.04 0.32 -0.75 4.18 3.69 1x0vA1 ILE 339 HB -0.08 0.06 -0.01 -0.04 1.89 1.82 1x0vA1 ILE 339 HG12 0.04 -0.00 0.03 -0.04 1.49 1.51 1x0vA1 ILE 339 HG13 -0.02 0.05 0.00 -0.04 1.21 1.20 1x0vA1 ILE 339 HG23 -0.07 -0.00 -0.03 -0.04 0.93 0.78 1x0vA1 ILE 339 HD13 -0.59 0.00 -0.03 -0.04 0.88 0.22 1x0vA1 HIS 340 H -0.20 0.29 -0.56 -0.55 8.41 7.40 1x0vA1 HIS 340 HA -0.04 -0.01 0.36 -0.75 4.63 4.18 1x0vA1 HIS 340 HB2 -0.04 0.26 0.07 -0.04 3.26 3.51 1x0vA1 HIS 340 HB3 -0.04 -0.01 -0.05 -0.04 3.20 3.06 1x0vA1 HIS 340 HD2 0.00 0.03 0.02 -0.04 6.97 6.98 1x0vA1 HIS 340 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.69 1x0vA1 CYS 341 H -0.17 0.53 -0.13 -0.55 8.50 8.19 1x0vA1 CYS 341 HA -0.06 0.06 0.41 -0.75 4.58 4.23 1x0vA1 CYS 341 HB2 -0.11 0.02 -0.08 -0.04 2.97 2.76 1x0vA1 CYS 341 HB3 -0.22 0.01 0.10 -0.04 2.97 2.81 1x0vA1 LEU 342 H -0.13 0.31 -0.44 -0.55 8.37 7.57 1x0vA1 LEU 342 HA -0.01 0.16 0.72 -0.75 4.35 4.46 1x0vA1 LEU 342 HB2 -0.08 0.06 0.09 -0.04 1.64 1.68 1x0vA1 LEU 342 HB3 -0.06 -0.03 -0.01 -0.04 1.64 1.50 1x0vA1 LEU 342 HG -0.21 0.05 -0.08 -0.04 1.64 1.35 1x0vA1 LEU 342 HD13 -0.03 -0.02 -0.06 -0.04 0.93 0.77 1x0vA1 LEU 342 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.68 1x0vA1 GLN 343 H -0.01 0.51 0.12 -0.55 8.47 8.54 1x0vA1 GLN 343 HA -0.00 0.01 0.35 -0.75 4.36 3.96 1x0vA1 GLN 343 HB2 0.05 0.04 0.08 -0.04 2.15 2.28 1x0vA1 GLN 343 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 1x0vA1 GLN 343 HG2 0.02 -0.04 0.02 -0.04 2.40 2.36 1x0vA1 GLN 343 HG3 0.01 0.08 0.04 -0.04 2.39 2.49 1x0vA1 GLN 343 HE21 0.09 -0.02 -0.04 -0.04 6.97 6.96 1x0vA1 GLN 343 HE22 0.05 -0.01 -0.03 -0.04 7.69 7.66 1x0vA1 ASN 344 H -0.01 0.29 -0.48 -0.55 8.53 7.78 1x0vA1 ASN 344 HA -0.03 0.21 0.98 -0.75 4.76 5.17 1x0vA1 ASN 344 HB2 -0.05 0.08 0.01 -0.04 2.88 2.88 1x0vA1 ASN 344 HB3 -0.06 -0.05 0.10 -0.04 2.79 2.74 1x0vA1 ASN 344 HD21 -0.11 -0.10 -0.06 -0.04 7.03 6.73 1x0vA1 ASN 344 HD22 -0.05 0.18 -0.02 -0.04 7.74 7.81 1x0vA1 HIS 345 H 0.06 0.29 -0.42 -0.55 8.41 7.79 1x0vA1 HIS 345 HA -0.08 0.03 0.32 -0.75 4.63 4.14 1x0vA1 HIS 345 HB2 -0.08 0.07 0.26 -0.04 3.26 3.47 1x0vA1 HIS 345 HB3 -0.08 -0.04 0.05 -0.04 3.20 3.09 1x0vA1 HIS 345 HD2 -0.09 -0.04 0.06 -0.04 6.97 6.85 1x0vA1 HIS 345 HE1 -0.13 -0.04 0.07 -0.04 7.75 7.61 1x0vA1 PRO 346 HA -0.06 0.00 0.54 -0.51 4.44 4.41 1x0vA1 PRO 346 HB2 -0.08 0.03 0.05 -0.04 2.28 2.23 1x0vA1 PRO 346 HB3 -0.09 -0.03 0.14 -0.04 2.02 2.00 1x0vA1 PRO 346 HG2 -0.30 0.08 0.14 -0.04 2.03 1.91 1x0vA1 PRO 346 HG3 -0.20 0.02 0.12 -0.04 2.03 1.93 1x0vA1 PRO 346 HD2 -1.38 0.06 0.25 -0.04 3.68 2.57 1x0vA1 PRO 346 HD3 -0.55 0.13 0.21 -0.04 3.65 3.40 1x0vA1 GLU 347 H -0.04 0.06 0.16 -0.55 8.60 8.24 1x0vA1 GLU 347 HA -0.14 0.17 0.44 -0.75 4.29 4.00 1x0vA1 GLU 347 HB2 -0.04 -0.05 0.07 -0.04 2.09 2.02 1x0vA1 GLU 347 HB3 -0.31 -0.04 0.06 -0.04 1.99 1.66 1x0vA1 GLU 347 HG2 -0.08 0.06 -0.00 -0.04 2.34 2.28 1x0vA1 GLU 347 HG3 -0.04 0.05 0.05 -0.04 2.34 2.36 1x0vA1 HIS 348 H 0.01 0.25 -0.26 -0.55 8.41 7.86 1x0vA1 HIS 348 HA -0.01 0.21 0.33 -0.75 4.63 4.40 1x0vA1 HIS 348 HB2 -0.02 -0.04 -0.05 -0.04 3.26 3.11 1x0vA1 HIS 348 HB3 -0.02 -0.00 0.03 -0.04 3.20 3.16 1x0vA1 HIS 348 HD2 -0.01 -0.07 -0.19 -0.04 6.97 6.65 1x0vA1 HIS 348 HE1 -0.01 -0.05 -0.00 -0.04 7.75 7.64