============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TYR 3 0.840 -37.321 -32.199 10.451 -99.200 -91.000 PHE 7 1.000 -28.579 -30.564 11.066 -99.200 -91.000 PHE 8 1.000 -34.036 -30.458 20.066 -99.200 -91.000 TYR 10 0.840 -23.138 -29.319 17.888 -99.200 -91.000 PHE 13 1.000 -22.701 -24.886 23.407 -99.200 -91.000 PHE 16 1.000 -25.755 -21.525 28.308 -99.200 -91.000 TYR 20 0.840 -27.673 -17.560 30.203 -99.200 -91.000 HIS 27 0.900 -19.198 -15.745 13.357 -99.200 -91.000 PHE 30 1.000 -22.095 -22.355 18.288 -99.200 -91.000 TYR 36 0.840 -9.716 -28.259 16.740 -99.200 -91.000 TYR 41 0.840 -20.169 -33.784 7.998 -99.200 -91.000 TYR 49 0.840 -37.640 -30.698 -10.948 -99.200 -91.000 HIS 56 0.900 -20.653 -20.163 -19.567 -99.200 -91.000 PHE 59 1.000 -23.733 -20.110 -7.388 -99.200 -91.000 PHE 63 1.000 -31.720 -20.788 0.033 -99.200 -91.000 PHE 69 1.000 -21.336 -17.533 9.737 -99.200 -91.000 PHE 84 1.000 -25.617 -22.184 4.464 -99.200 -91.000 PHE 86 1.000 -23.157 -18.686 -2.894 -99.200 -91.000 PHE 106 1.000 -22.458 -3.913 20.691 -99.200 -91.000 PHE 120 1.000 -13.261 -4.244 4.902 -99.200 -91.000 PHE 135 1.000 -12.799 -25.776 0.621 -99.200 -91.000 HIS 148 0.900 -20.837 -28.514 -1.713 -99.200 -91.000 TYR 169 0.840 -0.059 -8.679 -1.590 -99.200 -91.000 TYR 177 0.840 -4.412 -20.953 -4.648 -99.200 -91.000 TYR 180 0.840 -18.304 -15.481 -5.493 -99.200 -91.000 PHE 226 1.000 -2.531 -30.130 -14.504 -99.200 -91.000 TRP 228 1.040 -7.759 -20.871 -13.991 -99.200 -91.000 TRP6 228 1.020 -7.430 -18.768 -13.039 -99.200 -91.000 PHE 229 1.000 -5.521 -27.060 -5.574 -99.200 -91.000 PHE 239 1.000 -20.211 -12.983 -8.663 -99.200 -91.000 PHE 281 1.000 -28.997 -3.559 17.175 -99.200 -91.000 PHE 300 1.000 -28.968 -1.237 -3.936 -99.200 -91.000 TYR 305 0.840 -34.174 -8.561 -13.004 -99.200 -91.000 TYR 307 0.840 -32.568 2.342 -11.354 -99.200 -91.000 PHE 321 1.000 -33.607 -13.719 9.661 -99.200 -91.000 TYR 340 0.840 -22.754 -12.748 9.071 -99.200 -91.000 PHE 345 1.000 -30.796 -12.879 15.454 -99.200 -91.000 HIS 360 0.900 -41.912 -28.767 1.097 -99.200 -91.000 TYR 363 0.840 -46.055 -29.344 -5.993 -99.200 -91.000 TYR 367 0.840 -42.584 -19.099 -9.955 -99.200 -91.000 TYR 368 0.840 -39.506 -27.976 -15.304 -99.200 -91.000 HIS 378 0.900 -38.627 -6.100 -11.583 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i68A1 GLU 159 HA 0.08 0.02 0.17 -0.75 4.29 3.81 3i68A1 GLU 159 HB2 0.37 0.35 0.23 -0.04 2.09 3.00 3i68A1 GLU 159 HB3 0.25 -0.32 0.15 -0.04 1.99 2.04 3i68A1 GLU 159 HG2 0.12 -0.02 0.06 -0.04 2.34 2.46 3i68A1 GLU 159 HG3 0.20 0.11 0.03 -0.04 2.34 2.63 3i68A1 SER 160 H 0.12 0.02 -0.01 -0.55 8.46 8.05 3i68A1 SER 160 HA 0.04 -0.23 0.09 -0.75 4.49 3.64 3i68A1 SER 160 HB2 -0.44 -0.05 -0.03 -0.04 3.95 3.39 3i68A1 SER 160 HB3 -0.25 0.35 0.49 -0.04 3.93 4.48 3i68A1 TYR 161 H -0.09 0.09 0.12 -0.55 8.29 7.85 3i68A1 TYR 161 HA -0.09 0.04 0.40 -0.75 4.56 4.15 3i68A1 TYR 161 HB2 -0.02 0.05 0.08 -0.04 3.06 3.12 3i68A1 TYR 161 HB3 -0.01 -0.00 0.00 -0.04 2.98 2.93 3i68A1 TYR 161 HD2 -0.06 -0.01 0.06 -0.04 7.15 7.09 3i68A1 TYR 161 HE2 -0.05 0.01 -0.00 -0.04 6.85 6.77 3i68A1 ASN 162 H 0.24 0.16 0.18 -0.55 8.53 8.57 3i68A1 ASN 162 HA 0.17 0.44 1.23 -0.75 4.76 5.84 3i68A1 ASN 162 HB2 0.74 0.06 0.09 -0.04 2.88 3.73 3i68A1 ASN 162 HB3 0.33 -0.34 0.03 -0.04 2.79 2.77 3i68A1 ASN 162 HD21 0.09 0.13 0.08 -0.04 7.03 7.29 3i68A1 ASN 162 HD22 0.12 -0.27 0.18 -0.04 7.74 7.73 3i68A1 PRO 163 HA 0.14 0.11 0.63 -0.51 4.44 4.82 3i68A1 PRO 163 HB2 0.06 0.08 -0.01 -0.04 2.28 2.36 3i68A1 PRO 163 HB3 0.04 0.09 0.12 -0.04 2.02 2.23 3i68A1 PRO 163 HG2 0.06 0.04 0.16 -0.04 2.03 2.25 3i68A1 PRO 163 HG3 0.03 0.12 0.10 -0.04 2.03 2.24 3i68A1 PRO 163 HD2 0.10 0.22 0.33 -0.04 3.68 4.29 3i68A1 PRO 163 HD3 0.05 0.21 -0.01 -0.04 3.65 3.86 3i68A1 GLU 164 H 0.12 0.20 0.01 -0.55 8.60 8.38 3i68A1 GLU 164 HA 0.04 0.13 0.46 -0.75 4.29 4.16 3i68A1 GLU 164 HB2 0.04 -0.07 0.09 -0.04 2.09 2.10 3i68A1 GLU 164 HB3 -0.03 0.10 -0.03 -0.04 1.99 2.00 3i68A1 GLU 164 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 3i68A1 GLU 164 HG3 0.04 -0.06 0.09 -0.04 2.34 2.38 3i68A1 PHE 165 H 0.39 0.03 -0.27 -0.55 8.34 7.94 3i68A1 PHE 165 HA 0.20 0.11 0.44 -0.75 4.62 4.61 3i68A1 PHE 165 HB2 0.17 -0.03 0.13 -0.04 3.15 3.37 3i68A1 PHE 165 HB3 0.15 -0.01 -0.06 -0.04 3.06 3.10 3i68A1 PHE 165 HD2 0.09 -0.17 -0.15 -0.04 7.28 7.01 3i68A1 PHE 165 HE2 0.05 0.22 -0.10 -0.04 7.38 7.51 3i68A1 PHE 165 HZ 0.05 0.17 -0.40 -0.04 7.32 7.10 3i68A1 PHE 166 H 0.40 0.30 -0.32 -0.55 8.34 8.17 3i68A1 PHE 166 HA 0.13 0.02 0.38 -0.75 4.62 4.40 3i68A1 PHE 166 HB2 0.10 0.09 0.18 -0.04 3.15 3.48 3i68A1 PHE 166 HB3 0.07 0.05 0.25 -0.04 3.06 3.39 3i68A1 PHE 166 HD2 0.03 0.00 -0.05 -0.04 7.28 7.22 3i68A1 PHE 166 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 3i68A1 PHE 166 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 3i68A1 LEU 167 H 0.20 0.84 0.05 -0.55 8.37 8.92 3i68A1 LEU 167 HA -0.03 0.01 0.51 -0.75 4.35 4.09 3i68A1 LEU 167 HB2 -0.10 0.13 0.21 -0.04 1.64 1.85 3i68A1 LEU 167 HB3 -0.31 -0.00 -0.01 -0.04 1.64 1.27 3i68A1 LEU 167 HG -0.08 -0.02 0.04 -0.04 1.64 1.53 3i68A1 LEU 167 HD13 0.11 0.02 0.03 -0.04 0.93 1.04 3i68A1 LEU 167 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.69 3i68A1 TYR 168 H 0.08 0.43 -0.20 -0.55 8.29 8.05 3i68A1 TYR 168 HA 0.19 0.03 0.44 -0.75 4.56 4.47 3i68A1 TYR 168 HB2 0.05 0.11 0.16 -0.04 3.06 3.34 3i68A1 TYR 168 HB3 0.14 -0.07 0.04 -0.04 2.98 3.06 3i68A1 TYR 168 HD2 0.12 0.05 0.06 -0.04 7.15 7.34 3i68A1 TYR 168 HE2 -0.07 0.02 0.02 -0.04 6.85 6.78 3i68A1 ASP 169 H 0.12 0.45 -0.18 -0.55 8.40 8.25 3i68A1 ASP 169 HA 0.09 0.01 0.62 -0.75 4.63 4.59 3i68A1 ASP 169 HB2 0.02 0.10 0.16 -0.04 2.71 2.95 3i68A1 ASP 169 HB3 0.03 0.02 0.06 -0.04 2.70 2.76 3i68A1 ILE 170 H -0.11 0.52 -0.09 -0.55 8.25 8.01 3i68A1 ILE 170 HA -0.03 0.05 0.62 -0.75 4.18 4.07 3i68A1 ILE 170 HB -0.05 0.18 0.22 -0.04 1.89 2.20 3i68A1 ILE 170 HG12 -0.22 -0.04 0.05 -0.04 1.49 1.24 3i68A1 ILE 170 HG13 -0.60 0.08 0.09 -0.04 1.21 0.74 3i68A1 ILE 170 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.81 3i68A1 ILE 170 HD13 -0.16 -0.01 0.00 -0.04 0.88 0.66 3i68A1 PHE 171 H 0.23 0.48 -0.00 -0.55 8.34 8.49 3i68A1 PHE 171 HA 0.08 0.01 0.40 -0.75 4.62 4.36 3i68A1 PHE 171 HB2 0.02 0.06 0.14 -0.04 3.15 3.32 3i68A1 PHE 171 HB3 0.26 0.12 0.16 -0.04 3.06 3.56 3i68A1 PHE 171 HD2 0.15 0.01 -0.02 -0.04 7.28 7.38 3i68A1 PHE 171 HE2 -0.27 -0.00 -0.03 -0.04 7.38 7.04 3i68A1 PHE 171 HZ -0.08 0.00 -0.03 -0.04 7.32 7.17 3i68A1 LEU 172 H 0.27 0.46 -0.27 -0.55 8.37 8.29 3i68A1 LEU 172 HA 0.27 0.01 0.46 -0.75 4.35 4.33 3i68A1 LEU 172 HB2 -0.09 0.03 0.11 -0.04 1.64 1.65 3i68A1 LEU 172 HB3 0.05 0.04 0.16 -0.04 1.64 1.85 3i68A1 LEU 172 HG -0.07 -0.06 -0.01 -0.04 1.64 1.46 3i68A1 LEU 172 HD13 -0.49 -0.02 0.00 -0.04 0.93 0.39 3i68A1 LEU 172 HD23 -0.00 0.05 -0.23 -0.04 0.89 0.67 3i68A1 LYS 173 H 0.09 0.47 -0.15 -0.55 8.42 8.28 3i68A1 LYS 173 HA 0.05 0.03 0.54 -0.75 4.32 4.19 3i68A1 LYS 173 HB2 0.07 0.11 0.21 -0.04 1.87 2.21 3i68A1 LYS 173 HB3 0.05 -0.07 0.07 -0.04 1.79 1.80 3i68A1 LYS 173 HG2 0.06 -0.03 0.08 -0.04 1.46 1.52 3i68A1 LYS 173 HG3 0.05 0.28 0.18 -0.04 1.46 1.92 3i68A1 LYS 173 HD2 0.01 -0.02 0.02 -0.04 1.69 1.66 3i68A1 LYS 173 HD3 0.03 -0.06 0.03 -0.04 1.68 1.64 3i68A1 LYS 173 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 3i68A1 LYS 173 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.91 3i68A1 PHE 174 H 0.21 0.54 -0.21 -0.55 8.34 8.33 3i68A1 PHE 174 HA 0.10 0.02 0.55 -0.75 4.62 4.54 3i68A1 PHE 174 HB2 0.07 0.00 0.08 -0.04 3.15 3.27 3i68A1 PHE 174 HB3 -0.06 0.18 0.18 -0.04 3.06 3.31 3i68A1 PHE 174 HD2 -0.02 0.03 -0.10 -0.04 7.28 7.16 3i68A1 PHE 174 HE2 -0.13 -0.01 -0.04 -0.04 7.38 7.16 3i68A1 PHE 174 HZ -0.22 -0.00 -0.03 -0.04 7.32 7.02 3i68A1 CYS 175 H 0.10 0.54 -0.05 -0.55 8.50 8.54 3i68A1 CYS 175 HA 0.00 -0.05 0.43 -0.75 4.58 4.21 3i68A1 CYS 175 HB2 0.12 0.14 0.18 -0.04 2.97 3.37 3i68A1 CYS 175 HB3 0.05 -0.09 0.06 -0.04 2.97 2.95 3i68A1 LEU 176 H 0.02 0.49 -0.26 -0.55 8.37 8.06 3i68A1 LEU 176 HA -0.01 0.01 0.39 -0.75 4.35 3.98 3i68A1 LEU 176 HB2 0.01 0.15 0.16 -0.04 1.64 1.92 3i68A1 LEU 176 HB3 0.00 0.14 0.13 -0.04 1.64 1.87 3i68A1 LEU 176 HG 0.05 -0.06 -0.08 -0.04 1.64 1.51 3i68A1 LEU 176 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 3i68A1 LEU 176 HD23 0.11 0.01 0.02 -0.04 0.89 0.98 3i68A1 LYS 177 H -0.15 0.37 -0.25 -0.55 8.42 7.83 3i68A1 LYS 177 HA -0.21 -0.03 0.44 -0.75 4.32 3.77 3i68A1 LYS 177 HB2 -0.28 0.01 0.15 -0.04 1.87 1.72 3i68A1 LYS 177 HB3 -0.72 0.09 0.20 -0.04 1.79 1.32 3i68A1 LYS 177 HG2 -1.04 0.01 -0.14 -0.04 1.46 0.24 3i68A1 LYS 177 HG3 -0.37 -0.06 0.06 -0.04 1.46 1.05 3i68A1 LYS 177 HD2 -0.24 -0.02 0.02 -0.04 1.69 1.41 3i68A1 LYS 177 HD3 -0.65 0.01 0.01 -0.04 1.68 1.02 3i68A1 LYS 177 HE2 -0.09 -0.02 0.00 -0.04 2.99 2.84 3i68A1 LYS 177 HE3 -0.36 0.00 -0.02 -0.04 2.99 2.57 3i68A1 TYR 178 H -0.24 0.36 -0.08 -0.55 8.29 7.78 3i68A1 TYR 178 HA -0.14 0.12 0.57 -0.75 4.56 4.36 3i68A1 TYR 178 HB2 -0.53 0.05 0.07 -0.04 3.06 2.61 3i68A1 TYR 178 HB3 -0.22 -0.06 0.00 -0.04 2.98 2.66 3i68A1 TYR 178 HD2 -0.84 0.11 0.03 -0.04 7.15 6.41 3i68A1 TYR 178 HE2 -0.18 -0.02 0.00 -0.04 6.85 6.62 3i68A1 ILE 179 H -0.03 0.59 0.08 -0.55 8.25 8.34 3i68A1 ILE 179 HA 0.02 0.08 0.66 -0.75 4.18 4.19 3i68A1 ILE 179 HB 0.01 0.07 0.07 -0.04 1.89 2.01 3i68A1 ILE 179 HG12 -0.01 -0.00 0.07 -0.04 1.49 1.50 3i68A1 ILE 179 HG13 0.05 -0.02 0.00 -0.04 1.21 1.20 3i68A1 ILE 179 HG23 0.02 -0.00 -0.01 -0.04 0.93 0.90 3i68A1 ILE 179 HD13 0.05 0.02 -0.16 -0.04 0.88 0.75 3i68A1 ASP 180 H 0.01 0.12 0.18 -0.55 8.40 8.16 3i68A1 ASP 180 HA -0.02 0.08 0.58 -0.75 4.63 4.52 3i68A1 ASP 180 HB2 -0.01 0.14 0.20 -0.04 2.71 2.99 3i68A1 ASP 180 HB3 -0.01 -0.03 0.17 -0.04 2.70 2.79 3i68A1 GLY 181 H -0.06 0.20 0.26 -0.55 8.43 8.28 3i68A1 GLY 181 HA2 -0.01 0.17 0.41 -0.51 4.01 4.06 3i68A1 GLY 181 HA3 -0.06 0.06 0.35 -0.51 4.01 3.85 3i68A1 GLU 182 H -0.10 0.13 0.03 -0.55 8.60 8.11 3i68A1 GLU 182 HA -0.03 0.08 0.40 -0.75 4.29 3.98 3i68A1 GLU 182 HB2 -0.11 -0.04 0.13 -0.04 2.09 2.03 3i68A1 GLU 182 HB3 -0.07 0.01 0.08 -0.04 1.99 1.97 3i68A1 GLU 182 HG2 -0.02 0.05 -0.10 -0.04 2.34 2.23 3i68A1 GLU 182 HG3 -0.03 -0.01 0.08 -0.04 2.34 2.34 3i68A1 ILE 183 H -0.02 0.05 -0.33 -0.55 8.25 7.40 3i68A1 ILE 183 HA 0.01 0.06 0.48 -0.75 4.18 3.97 3i68A1 ILE 183 HB 0.00 0.11 0.07 -0.04 1.89 2.03 3i68A1 ILE 183 HG12 -0.01 -0.12 0.02 -0.04 1.49 1.34 3i68A1 ILE 183 HG13 -0.00 0.03 0.04 -0.04 1.21 1.24 3i68A1 ILE 183 HG23 0.01 0.01 -0.12 -0.04 0.93 0.79 3i68A1 ILE 183 HD13 0.00 0.02 -0.00 -0.04 0.88 0.86 3i68A1 CYS 184 H 0.03 0.59 -0.16 -0.55 8.50 8.41 3i68A1 CYS 184 HA 0.05 0.01 0.37 -0.75 4.58 4.26 3i68A1 CYS 184 HB2 0.09 0.11 0.16 -0.04 2.97 3.28 3i68A1 CYS 184 HB3 0.22 -0.05 -0.07 -0.04 2.97 3.04 3i68A1 HIS 185 H 0.14 0.64 -0.02 -0.55 8.41 8.62 3i68A1 HIS 185 HA 0.02 0.01 0.38 -0.75 4.63 4.28 3i68A1 HIS 185 HB2 -0.08 0.02 0.09 -0.04 3.26 3.26 3i68A1 HIS 185 HB3 -0.07 0.06 0.15 -0.04 3.20 3.30 3i68A1 HIS 185 HD2 -0.15 -0.04 -0.06 -0.04 6.97 6.67 3i68A1 HIS 185 HE1 -2.69 -0.07 0.01 -0.04 7.75 4.95 3i68A1 ASP 186 H 0.08 0.57 -0.16 -0.55 8.40 8.34 3i68A1 ASP 186 HA -0.01 -0.04 0.28 -0.75 4.63 4.11 3i68A1 ASP 186 HB2 0.02 0.12 0.16 -0.04 2.71 2.97 3i68A1 ASP 186 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 3i68A1 LEU 187 H 0.00 0.52 -0.24 -0.55 8.37 8.11 3i68A1 LEU 187 HA -0.04 0.02 0.51 -0.75 4.35 4.09 3i68A1 LEU 187 HB2 -0.06 -0.00 0.10 -0.04 1.64 1.64 3i68A1 LEU 187 HB3 -0.13 0.15 0.19 -0.04 1.64 1.81 3i68A1 LEU 187 HG -0.40 -0.01 -0.32 -0.04 1.64 0.87 3i68A1 LEU 187 HD13 -0.05 -0.02 0.02 -0.04 0.93 0.84 3i68A1 LEU 187 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.76 3i68A1 PHE 188 H 0.06 0.64 -0.03 -0.55 8.34 8.46 3i68A1 PHE 188 HA 0.02 0.02 0.58 -0.75 4.62 4.49 3i68A1 PHE 188 HB2 -0.08 0.12 0.14 -0.04 3.15 3.29 3i68A1 PHE 188 HB3 -0.03 -0.05 0.00 -0.04 3.06 2.94 3i68A1 PHE 188 HD2 0.02 0.06 -0.03 -0.04 7.28 7.29 3i68A1 PHE 188 HE2 0.20 -0.01 -0.02 -0.04 7.38 7.52 3i68A1 PHE 188 HZ 0.27 -0.02 -0.17 -0.04 7.32 7.35 3i68A1 LEU 189 H -0.05 0.65 -0.07 -0.55 8.37 8.35 3i68A1 LEU 189 HA -0.03 -0.00 0.44 -0.75 4.35 4.01 3i68A1 LEU 189 HB2 -0.05 0.14 0.10 -0.04 1.64 1.78 3i68A1 LEU 189 HB3 -0.04 -0.10 -0.03 -0.04 1.64 1.43 3i68A1 LEU 189 HG -0.47 0.17 -0.03 -0.04 1.64 1.26 3i68A1 LEU 189 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 3i68A1 LEU 189 HD23 -0.13 -0.00 -0.05 -0.04 0.89 0.67 3i68A1 LEU 190 H 0.01 0.45 -0.35 -0.55 8.37 7.93 3i68A1 LEU 190 HA 0.08 0.01 0.40 -0.75 4.35 4.10 3i68A1 LEU 190 HB2 0.05 -0.01 0.11 -0.04 1.64 1.75 3i68A1 LEU 190 HB3 0.02 0.17 0.24 -0.04 1.64 2.03 3i68A1 LEU 190 HG 0.10 0.00 -0.25 -0.04 1.64 1.45 3i68A1 LEU 190 HD13 0.22 -0.02 0.01 -0.04 0.93 1.11 3i68A1 LEU 190 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 3i68A1 LEU 191 H 0.02 0.58 -0.01 -0.55 8.37 8.41 3i68A1 LEU 191 HA 0.08 0.06 0.52 -0.75 4.35 4.25 3i68A1 LEU 191 HB2 0.06 0.08 0.10 -0.04 1.64 1.83 3i68A1 LEU 191 HB3 -0.00 -0.05 -0.04 -0.04 1.64 1.51 3i68A1 LEU 191 HG -0.09 0.29 0.05 -0.04 1.64 1.85 3i68A1 LEU 191 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.76 3i68A1 LEU 191 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.77 3i68A1 GLY 192 H 0.05 0.51 -0.35 -0.55 8.43 8.10 3i68A1 GLY 192 HA2 0.02 -0.02 0.42 -0.51 4.01 3.91 3i68A1 GLY 192 HA3 0.03 0.05 0.28 -0.51 4.01 3.85 3i68A1 LYS 193 H 0.02 0.49 -0.11 -0.55 8.42 8.26 3i68A1 LYS 193 HA -0.08 0.03 0.49 -0.75 4.32 4.00 3i68A1 LYS 193 HB2 -0.06 -0.02 0.08 -0.04 1.87 1.82 3i68A1 LYS 193 HB3 -0.05 0.08 0.15 -0.04 1.79 1.93 3i68A1 LYS 193 HG2 -0.61 0.01 -0.16 -0.04 1.46 0.67 3i68A1 LYS 193 HG3 -0.20 0.03 0.11 -0.04 1.46 1.36 3i68A1 LYS 193 HD2 -0.08 -0.05 0.01 -0.04 1.69 1.53 3i68A1 LYS 193 HD3 -0.06 -0.03 -0.01 -0.04 1.68 1.54 3i68A1 LYS 193 HE2 -0.35 0.02 -0.03 -0.04 2.99 2.59 3i68A1 LYS 193 HE3 -0.14 0.01 0.01 -0.04 2.99 2.83 3i68A1 TYR 194 H 0.13 0.31 -0.37 -0.55 8.29 7.82 3i68A1 TYR 194 HA 0.01 0.15 0.74 -0.75 4.56 4.70 3i68A1 TYR 194 HB2 -0.01 0.04 0.10 -0.04 3.06 3.14 3i68A1 TYR 194 HB3 -0.00 -0.03 0.12 -0.04 2.98 3.02 3i68A1 TYR 194 HD2 -0.00 0.17 0.04 -0.04 7.15 7.31 3i68A1 TYR 194 HE2 -0.00 -0.04 -0.02 -0.04 6.85 6.75 3i68A1 ASN 195 H 0.04 0.25 -0.56 -0.55 8.53 7.72 3i68A1 ASN 195 HA 0.06 -0.00 0.33 -0.75 4.76 4.39 3i68A1 ASN 195 HB2 0.05 0.03 -0.18 -0.04 2.88 2.73 3i68A1 ASN 195 HB3 0.06 0.11 -0.10 -0.04 2.79 2.82 3i68A1 ASN 195 HD21 0.26 -0.03 -0.00 -0.04 7.03 7.21 3i68A1 ASN 195 HD22 0.09 0.01 0.01 -0.04 7.74 7.81 3i68A1 ILE 196 H 0.03 0.34 -0.07 -0.55 8.25 8.01 3i68A1 ILE 196 HA -0.00 0.24 0.90 -0.75 4.18 4.57 3i68A1 ILE 196 HB 0.08 -0.06 0.14 -0.04 1.89 2.00 3i68A1 ILE 196 HG12 0.05 0.10 -0.01 -0.04 1.49 1.60 3i68A1 ILE 196 HG13 0.01 -0.03 -0.27 -0.04 1.21 0.88 3i68A1 ILE 196 HG23 0.04 0.03 -0.13 -0.04 0.93 0.83 3i68A1 ILE 196 HD13 0.06 -0.03 -0.03 -0.04 0.88 0.85 3i68A1 LEU 197 H -0.05 0.06 -0.17 -0.55 8.37 7.66 3i68A1 LEU 197 HA -0.47 0.12 0.69 -0.75 4.35 3.93 3i68A1 LEU 197 HB2 -0.07 0.01 -0.04 -0.04 1.64 1.50 3i68A1 LEU 197 HB3 -0.21 0.06 0.02 -0.04 1.64 1.47 3i68A1 LEU 197 HG -0.13 -0.05 -0.35 -0.04 1.64 1.06 3i68A1 LEU 197 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 3i68A1 LEU 197 HD23 -0.71 0.01 -0.10 -0.04 0.89 0.05 3i68A1 PRO 198 HA -0.27 0.05 0.32 -0.51 4.44 4.04 3i68A1 PRO 198 HB2 -1.25 0.10 -0.18 -0.04 2.28 0.90 3i68A1 PRO 198 HB3 -0.81 -0.11 -0.05 -0.04 2.02 1.01 3i68A1 PRO 198 HG2 -0.58 -0.04 -0.05 -0.04 2.03 1.33 3i68A1 PRO 198 HG3 -0.17 0.05 -0.21 -0.04 2.03 1.66 3i68A1 PRO 198 HD2 -0.28 0.10 0.11 -0.04 3.68 3.57 3i68A1 PRO 198 HD3 -0.48 0.11 0.19 -0.04 3.65 3.43 3i68A1 TYR 199 H -0.05 0.06 0.14 -0.55 8.29 7.89 3i68A1 TYR 199 HA 0.03 0.36 0.78 -0.75 4.56 4.97 3i68A1 TYR 199 HB2 0.04 -0.12 0.03 -0.04 3.06 2.97 3i68A1 TYR 199 HB3 0.04 0.11 -0.11 -0.04 2.98 2.97 3i68A1 TYR 199 HD2 -0.00 0.06 -0.26 -0.04 7.15 6.91 3i68A1 TYR 199 HE2 -0.00 -0.03 -0.09 -0.04 6.85 6.68 3i68A1 ASP 200 H 0.19 0.80 0.21 -0.55 8.40 9.06 3i68A1 ASP 200 HA 0.20 0.18 0.83 -0.75 4.63 5.08 3i68A1 ASP 200 HB2 0.13 -0.01 -0.06 -0.04 2.71 2.73 3i68A1 ASP 200 HB3 0.08 -0.01 -0.20 -0.04 2.70 2.53 3i68A1 THR 201 H 0.13 0.61 -0.00 -0.55 8.28 8.46 3i68A1 THR 201 HA 0.07 0.19 0.68 -0.75 4.39 4.57 3i68A1 THR 201 HB 0.07 -0.04 0.14 -0.04 4.32 4.45 3i68A1 THR 201 HG23 0.16 -0.02 -0.10 -0.04 1.22 1.22 3i68A1 SER 202 H 0.04 0.08 -0.38 -0.55 8.46 7.66 3i68A1 SER 202 HA 0.02 0.00 0.37 -0.75 4.49 4.13 3i68A1 SER 202 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 3i68A1 SER 202 HB3 -0.01 0.11 0.07 -0.04 3.93 4.06 3i68A1 ASN 203 H 0.01 0.05 0.14 -0.55 8.53 8.18 3i68A1 ASN 203 HA 0.02 0.13 0.65 -0.75 4.76 4.81 3i68A1 ASN 203 HB2 0.01 -0.08 0.10 -0.04 2.88 2.87 3i68A1 ASN 203 HB3 0.00 0.08 -0.04 -0.04 2.79 2.79 3i68A1 ASN 203 HD21 0.01 0.00 0.02 -0.04 7.03 7.01 3i68A1 ASN 203 HD22 0.01 -0.05 0.03 -0.04 7.74 7.69 3i68A1 ASP 204 H 0.01 0.17 0.11 -0.55 8.40 8.14 3i68A1 ASP 204 HA 0.02 0.06 0.70 -0.75 4.63 4.66 3i68A1 ASP 204 HB2 0.01 0.06 0.02 -0.04 2.71 2.76 3i68A1 ASP 204 HB3 0.03 0.02 0.02 -0.04 2.70 2.73 3i68A1 SER 205 H 0.03 0.10 0.13 -0.55 8.46 8.17 3i68A1 SER 205 HA 0.01 0.06 0.43 -0.75 4.49 4.24 3i68A1 SER 205 HB2 0.07 0.08 0.13 -0.04 3.95 4.20 3i68A1 SER 205 HB3 0.06 0.01 0.17 -0.04 3.93 4.13 3i68A1 ILE 206 H -0.13 0.17 0.22 -0.55 8.25 7.96 3i68A1 ILE 206 HA -0.13 0.18 0.55 -0.75 4.18 4.03 3i68A1 ILE 206 HB -0.30 0.02 0.15 -0.04 1.89 1.72 3i68A1 ILE 206 HG12 -0.27 -0.01 0.12 -0.04 1.49 1.29 3i68A1 ILE 206 HG13 -1.05 -0.01 -0.03 -0.04 1.21 0.08 3i68A1 ILE 206 HG23 -0.11 0.03 0.08 -0.04 0.93 0.89 3i68A1 ILE 206 HD13 -0.31 0.01 0.01 -0.04 0.88 0.55 3i68A1 TYR 207 H -0.05 -0.02 -0.45 -0.55 8.29 7.22 3i68A1 TYR 207 HA -0.12 0.21 0.83 -0.75 4.56 4.73 3i68A1 TYR 207 HB2 -0.07 -0.04 0.03 -0.04 3.06 2.94 3i68A1 TYR 207 HB3 -0.16 0.11 0.24 -0.04 2.98 3.13 3i68A1 TYR 207 HD2 -0.33 -0.02 0.05 -0.04 7.15 6.81 3i68A1 TYR 207 HE2 -0.18 -0.02 -0.00 -0.04 6.85 6.61 3i68A1 ALA 208 H 0.01 0.43 -0.21 -0.55 8.40 8.08 3i68A1 ALA 208 HA -0.00 0.10 0.90 -0.75 4.34 4.59 3i68A1 ALA 208 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 3i68A1 CYS 209 H -0.03 0.03 -0.23 -0.55 8.50 7.72 3i68A1 CYS 209 HA -0.00 0.21 0.41 -0.75 4.58 4.44 3i68A1 CYS 209 HB2 -0.03 -0.03 -0.00 -0.04 2.97 2.86 3i68A1 CYS 209 HB3 -0.01 0.02 -0.06 -0.04 2.97 2.88 3i68A1 THR 210 H 0.05 0.57 0.22 -0.55 8.28 8.57 3i68A1 THR 210 HA -0.02 0.06 0.43 -0.75 4.39 4.11 3i68A1 THR 210 HB -0.09 0.07 -0.18 -0.04 4.32 4.07 3i68A1 THR 210 HG23 -0.16 0.00 -0.20 -0.04 1.22 0.81 3i68A1 ASN 211 H -0.01 0.28 0.18 -0.55 8.53 8.44 3i68A1 ASN 211 HA 0.25 0.16 0.78 -0.75 4.76 5.19 3i68A1 ASN 211 HB2 0.00 0.17 -0.12 -0.04 2.88 2.89 3i68A1 ASN 211 HB3 0.02 -0.03 -0.29 -0.04 2.79 2.44 3i68A1 ASN 211 HD21 -0.06 -0.08 -0.10 -0.04 7.03 6.75 3i68A1 ASN 211 HD22 -0.06 0.43 -0.19 -0.04 7.74 7.88 3i68A1 ILE 212 H 0.12 0.72 0.12 -0.55 8.25 8.67 3i68A1 ILE 212 HA -0.04 0.14 0.72 -0.75 4.18 4.25 3i68A1 ILE 212 HB 0.21 -0.05 0.06 -0.04 1.89 2.06 3i68A1 ILE 212 HG12 -0.16 0.05 0.01 -0.04 1.49 1.35 3i68A1 ILE 212 HG13 -0.07 -0.00 -0.54 -0.04 1.21 0.55 3i68A1 ILE 212 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 3i68A1 ILE 212 HD13 -0.36 -0.02 -0.24 -0.04 0.88 0.21 3i68A1 LYS 213 H -0.07 0.18 0.04 -0.55 8.42 8.02 3i68A1 LYS 213 HA -0.21 0.07 0.34 -0.75 4.32 3.77 3i68A1 LYS 213 HB2 -0.00 0.11 -0.10 -0.04 1.87 1.84 3i68A1 LYS 213 HB3 -0.07 -0.16 0.30 -0.04 1.79 1.82 3i68A1 LYS 213 HG2 -0.09 0.01 0.10 -0.04 1.46 1.45 3i68A1 LYS 213 HG3 -0.04 0.05 0.06 -0.04 1.46 1.49 3i68A1 LYS 213 HD2 0.04 -0.04 0.06 -0.04 1.69 1.71 3i68A1 LYS 213 HD3 0.02 -0.04 0.06 -0.04 1.68 1.68 3i68A1 LYS 213 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 3i68A1 LYS 213 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.95 3i68A1 HIS 214 H -0.02 0.14 0.19 -0.55 8.41 8.17 3i68A1 HIS 214 HA -0.03 0.19 0.61 -0.75 4.63 4.64 3i68A1 HIS 214 HB2 -0.05 0.01 0.08 -0.04 3.26 3.26 3i68A1 HIS 214 HB3 -0.05 0.01 0.16 -0.04 3.20 3.29 3i68A1 HIS 214 HD2 -0.03 0.02 0.03 -0.04 6.97 6.94 3i68A1 HIS 214 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.64 3i68A1 LEU 215 H -0.01 0.57 -0.34 -0.55 8.37 8.04 3i68A1 LEU 215 HA -0.12 0.10 0.78 -0.75 4.35 4.35 3i68A1 LEU 215 HB2 -0.04 -0.00 0.06 -0.04 1.64 1.62 3i68A1 LEU 215 HB3 0.01 0.06 0.16 -0.04 1.64 1.82 3i68A1 LEU 215 HG -0.72 0.00 -0.31 -0.04 1.64 0.57 3i68A1 LEU 215 HD13 -0.17 0.01 -0.05 -0.04 0.93 0.68 3i68A1 LEU 215 HD23 0.15 -0.02 -0.17 -0.04 0.89 0.81 3i68A1 ASP 216 H -0.22 0.20 0.10 -0.55 8.40 7.93 3i68A1 ASP 216 HA -0.08 0.18 0.82 -0.75 4.63 4.79 3i68A1 ASP 216 HB2 -0.10 -0.01 0.08 -0.04 2.71 2.65 3i68A1 ASP 216 HB3 -0.06 0.03 -0.11 -0.04 2.70 2.51 3i68A1 PHE 217 H 0.12 0.78 0.33 -0.55 8.34 9.02 3i68A1 PHE 217 HA -0.06 0.14 0.81 -0.75 4.62 4.75 3i68A1 PHE 217 HB2 -0.11 -0.01 -0.02 -0.04 3.15 2.97 3i68A1 PHE 217 HB3 -0.06 0.18 -0.01 -0.04 3.06 3.13 3i68A1 PHE 217 HD2 -0.17 0.04 -0.27 -0.04 7.28 6.84 3i68A1 PHE 217 HE2 -0.82 -0.04 -0.26 -0.04 7.38 6.21 3i68A1 PHE 217 HZ -0.39 -0.05 -0.27 -0.04 7.32 6.57 3i68A1 ILE 218 H -0.00 0.27 0.20 -0.55 8.25 8.17 3i68A1 ILE 218 HA -0.01 0.05 0.43 -0.75 4.18 3.90 3i68A1 ILE 218 HB -0.03 -0.04 0.05 -0.04 1.89 1.83 3i68A1 ILE 218 HG12 -0.14 0.02 0.16 -0.04 1.49 1.48 3i68A1 ILE 218 HG13 -0.04 -0.07 -0.12 -0.04 1.21 0.95 3i68A1 ILE 218 HG23 -0.06 0.04 0.04 -0.04 0.93 0.91 3i68A1 ILE 218 HD13 -0.32 0.04 -0.06 -0.04 0.88 0.50 3i68A1 ASN 219 H 0.11 0.15 -0.11 -0.55 8.53 8.13 3i68A1 ASN 219 HA 0.02 0.28 0.36 -0.75 4.76 4.67 3i68A1 ASN 219 HB2 0.09 -0.02 0.13 -0.04 2.88 3.04 3i68A1 ASN 219 HB3 0.06 0.08 -0.17 -0.04 2.79 2.72 3i68A1 ASN 219 HD21 0.11 0.09 -0.23 -0.04 7.03 6.95 3i68A1 ASN 219 HD22 0.06 0.03 -0.19 -0.04 7.74 7.60 3i68A1 PRO 220 HA -0.24 0.17 0.53 -0.51 4.44 4.39 3i68A1 PRO 220 HB2 -0.62 -0.11 0.11 -0.04 2.28 1.62 3i68A1 PRO 220 HB3 -0.29 0.20 0.07 -0.04 2.02 1.95 3i68A1 PRO 220 HG2 -0.82 -0.08 -0.02 -0.04 2.03 1.06 3i68A1 PRO 220 HG3 -0.23 0.08 0.06 -0.04 2.03 1.90 3i68A1 PRO 220 HD2 -0.01 0.01 0.14 -0.04 3.68 3.78 3i68A1 PRO 220 HD3 -0.06 0.36 0.20 -0.04 3.65 4.12 3i68A1 PHE 221 H 0.12 0.14 -0.45 -0.55 8.34 7.60 3i68A1 PHE 221 HA 0.12 0.32 1.13 -0.75 4.62 5.43 3i68A1 PHE 221 HB2 0.04 0.06 0.04 -0.04 3.15 3.25 3i68A1 PHE 221 HB3 0.18 -0.02 -0.10 -0.04 3.06 3.08 3i68A1 PHE 221 HD2 0.02 0.03 -0.14 -0.04 7.28 7.15 3i68A1 PHE 221 HE2 -0.00 -0.02 -0.17 -0.04 7.38 7.14 3i68A1 PHE 221 HZ -0.00 -0.03 -0.13 -0.04 7.32 7.12 3i68A1 GLY 222 H 0.04 0.68 0.38 -0.55 8.43 8.99 3i68A1 GLY 222 HA2 -0.30 0.20 0.96 -0.51 4.01 4.36 3i68A1 GLY 222 HA3 -1.91 0.00 0.25 -0.51 4.01 1.85 3i68A1 VAL 223 H -0.65 0.57 0.35 -0.55 8.24 7.96 3i68A1 VAL 223 HA -0.62 0.12 1.04 -0.75 4.13 3.92 3i68A1 VAL 223 HB -0.55 -0.03 0.17 -0.04 2.12 1.66 3i68A1 VAL 223 HG13 -0.74 0.05 -0.05 -0.04 0.97 0.19 3i68A1 VAL 223 HG23 -1.48 0.01 -0.08 -0.04 0.95 -0.64 3i68A1 ALA 224 H -0.20 0.45 0.15 -0.55 8.40 8.25 3i68A1 ALA 224 HA -0.00 0.05 0.29 -0.75 4.34 3.92 3i68A1 ALA 224 HB3 0.13 -0.02 -0.08 -0.04 1.41 1.39 3i68A1 ALA 225 H 0.12 0.03 0.03 -0.55 8.40 8.03 3i68A1 ALA 225 HA 0.08 0.52 0.44 -0.75 4.34 4.63 3i68A1 ALA 225 HB3 0.12 -0.03 -0.17 -0.04 1.41 1.28 3i68A1 GLY 226 H 0.12 0.95 0.26 -0.55 8.43 9.21 3i68A1 GLY 226 HA2 0.14 -0.02 0.33 -0.51 4.01 3.95 3i68A1 GLY 226 HA3 0.23 0.07 0.57 -0.51 4.01 4.38 3i68A1 PHE 227 H 0.21 0.36 -0.52 -0.55 8.34 7.84 3i68A1 PHE 227 HA -0.06 0.10 0.70 -0.75 4.62 4.60 3i68A1 PHE 227 HB2 -0.44 0.12 -0.01 -0.04 3.15 2.78 3i68A1 PHE 227 HB3 -0.19 0.01 -0.03 -0.04 3.06 2.81 3i68A1 PHE 227 HD2 -0.88 -0.04 -0.14 -0.04 7.28 6.18 3i68A1 PHE 227 HE2 -0.21 0.01 -0.09 -0.04 7.38 7.04 3i68A1 PHE 227 HZ -0.13 0.03 -0.11 -0.04 7.32 7.06 3i68A1 ASP 228 H 0.12 0.26 -0.17 -0.55 8.40 8.06 3i68A1 ASP 228 HA 0.06 0.20 0.81 -0.75 4.63 4.94 3i68A1 ASP 228 HB2 0.09 0.13 -0.18 -0.04 2.71 2.71 3i68A1 ASP 228 HB3 0.01 0.08 0.10 -0.04 2.70 2.84 3i68A1 LYS 229 H 0.06 0.34 -0.22 -0.55 8.42 8.04 3i68A1 LYS 229 HA 0.04 0.10 0.28 -0.75 4.32 3.98 3i68A1 LYS 229 HB2 0.04 -0.01 0.02 -0.04 1.87 1.88 3i68A1 LYS 229 HB3 0.03 0.10 -0.06 -0.04 1.79 1.83 3i68A1 LYS 229 HG2 0.08 -0.07 -0.28 -0.04 1.46 1.14 3i68A1 LYS 229 HG3 0.07 -0.05 -0.18 -0.04 1.46 1.27 3i68A1 LYS 229 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 3i68A1 LYS 229 HD3 0.06 0.42 0.02 -0.04 1.68 2.13 3i68A1 LYS 229 HE2 0.06 0.12 0.05 -0.04 2.99 3.18 3i68A1 LYS 229 HE3 0.03 -0.04 0.00 -0.04 2.99 2.94 3i68A1 ASN 230 H 0.02 0.05 -0.27 -0.55 8.53 7.78 3i68A1 ASN 230 HA 0.00 0.25 0.87 -0.75 4.76 5.12 3i68A1 ASN 230 HB2 0.01 0.01 -0.02 -0.04 2.88 2.84 3i68A1 ASN 230 HB3 0.00 0.08 0.09 -0.04 2.79 2.92 3i68A1 ASN 230 HD21 0.02 0.08 -0.11 -0.04 7.03 6.98 3i68A1 ASN 230 HD22 0.02 0.06 -0.06 -0.04 7.74 7.72 3i68A1 GLY 231 H -0.02 0.24 -0.35 -0.55 8.43 7.75 3i68A1 GLY 231 HA2 -0.07 -0.00 0.25 -0.51 4.01 3.68 3i68A1 GLY 231 HA3 -0.05 0.18 0.32 -0.51 4.01 3.95 3i68A1 VAL 232 H -0.02 -0.05 -0.22 -0.55 8.24 7.40 3i68A1 VAL 232 HA -0.02 0.31 0.70 -0.75 4.13 4.36 3i68A1 VAL 232 HB -0.02 0.09 0.02 -0.04 2.12 2.16 3i68A1 VAL 232 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.76 3i68A1 VAL 232 HG23 -0.01 -0.03 -0.15 -0.04 0.95 0.72 3i68A1 CYS 233 H -0.03 -0.07 -0.17 -0.55 8.50 7.68 3i68A1 CYS 233 HA -0.02 0.33 0.80 -0.75 4.58 4.94 3i68A1 CYS 233 HB2 -0.02 -0.02 -0.11 -0.04 2.97 2.78 3i68A1 CYS 233 HB3 -0.00 -0.04 -0.03 -0.04 2.97 2.86 3i68A1 ILE 234 H -0.09 0.26 -0.28 -0.55 8.25 7.60 3i68A1 ILE 234 HA -0.16 0.00 0.17 -0.75 4.18 3.45 3i68A1 ILE 234 HB -0.43 0.07 0.03 -0.04 1.89 1.52 3i68A1 ILE 234 HG12 -0.28 -0.01 -0.03 -0.04 1.49 1.13 3i68A1 ILE 234 HG13 -0.17 -0.27 -0.10 -0.04 1.21 0.64 3i68A1 ILE 234 HG23 -0.95 0.04 -0.19 -0.04 0.93 -0.21 3i68A1 ILE 234 HD13 -0.29 0.06 -0.00 -0.04 0.88 0.61 3i68A1 ASP 235 H 0.04 0.15 -0.16 -0.55 8.40 7.88 3i68A1 ASP 235 HA 0.14 0.12 0.28 -0.75 4.63 4.42 3i68A1 ASP 235 HB2 0.05 0.04 -0.03 -0.04 2.71 2.72 3i68A1 ASP 235 HB3 0.05 0.06 -0.03 -0.04 2.70 2.74 3i68A1 SER 236 H 0.02 0.12 -0.28 -0.55 8.46 7.77 3i68A1 SER 236 HA 0.06 0.11 0.24 -0.75 4.49 4.14 3i68A1 SER 236 HB2 0.03 -0.03 0.03 -0.04 3.95 3.93 3i68A1 SER 236 HB3 0.05 -0.04 -0.04 -0.04 3.93 3.86 3i68A1 ILE 237 H -0.00 0.35 -0.21 -0.55 8.25 7.84 3i68A1 ILE 237 HA 0.04 0.04 0.48 -0.75 4.18 3.98 3i68A1 ILE 237 HB -0.08 0.07 0.02 -0.04 1.89 1.86 3i68A1 ILE 237 HG12 0.03 -0.03 -0.07 -0.04 1.49 1.38 3i68A1 ILE 237 HG13 0.01 0.13 -0.01 -0.04 1.21 1.31 3i68A1 ILE 237 HG23 -0.28 -0.02 -0.14 -0.04 0.93 0.45 3i68A1 ILE 237 HD13 0.06 -0.04 -0.17 -0.04 0.88 0.68 3i68A1 LEU 238 H -0.00 0.53 -0.18 -0.55 8.37 8.17 3i68A1 LEU 238 HA 0.18 -0.04 0.31 -0.75 4.35 4.04 3i68A1 LEU 238 HB2 -0.00 0.09 0.14 -0.04 1.64 1.84 3i68A1 LEU 238 HB3 0.03 0.11 -0.04 -0.04 1.64 1.70 3i68A1 LEU 238 HG -0.06 -0.03 -0.06 -0.04 1.64 1.46 3i68A1 LEU 238 HD13 0.07 -0.00 -0.18 -0.04 0.93 0.78 3i68A1 LEU 238 HD23 0.18 -0.01 -0.31 -0.04 0.89 0.71 3i68A1 LYS 239 H -0.02 0.62 -0.09 -0.55 8.42 8.38 3i68A1 LYS 239 HA -0.07 0.15 0.39 -0.75 4.32 4.03 3i68A1 LYS 239 HB2 -0.14 0.05 0.03 -0.04 1.87 1.76 3i68A1 LYS 239 HB3 -0.46 -0.10 0.08 -0.04 1.79 1.28 3i68A1 LYS 239 HG2 -0.32 0.08 -0.07 -0.04 1.46 1.12 3i68A1 LYS 239 HG3 -0.21 0.10 -0.03 -0.04 1.46 1.28 3i68A1 LYS 239 HD2 -1.17 -0.03 -0.07 -0.04 1.69 0.38 3i68A1 LYS 239 HD3 -0.37 -0.09 -0.12 -0.04 1.68 1.06 3i68A1 LYS 239 HE2 -0.14 -0.02 -0.29 -0.04 2.99 2.50 3i68A1 LYS 239 HE3 -0.28 0.02 -0.18 -0.04 2.99 2.51 3i68A1 LEU 240 H 0.13 0.35 -0.65 -0.55 8.37 7.64 3i68A1 LEU 240 HA 0.15 0.09 0.63 -0.75 4.35 4.47 3i68A1 LEU 240 HB2 0.26 0.27 0.09 -0.04 1.64 2.22 3i68A1 LEU 240 HB3 0.08 -0.18 0.05 -0.04 1.64 1.55 3i68A1 LEU 240 HG 0.10 0.17 0.05 -0.04 1.64 1.93 3i68A1 LEU 240 HD13 0.16 -0.06 -0.02 -0.04 0.93 0.98 3i68A1 LEU 240 HD23 0.08 0.08 0.04 -0.04 0.89 1.04 3i68A1 GLY 241 H 0.08 0.56 -0.13 -0.55 8.43 8.39 3i68A1 GLY 241 HA2 0.04 0.16 0.22 -0.51 4.01 3.91 3i68A1 GLY 241 HA3 -0.11 0.02 0.77 -0.51 4.01 4.19 3i68A1 PHE 242 H 0.16 0.26 0.14 -0.55 8.34 8.35 3i68A1 PHE 242 HA 0.10 0.10 0.77 -0.75 4.62 4.84 3i68A1 PHE 242 HB2 0.01 0.05 0.03 -0.04 3.15 3.19 3i68A1 PHE 242 HB3 -0.03 -0.01 0.09 -0.04 3.06 3.07 3i68A1 PHE 242 HD2 -0.03 0.21 -0.32 -0.04 7.28 7.10 3i68A1 PHE 242 HE2 -0.11 -0.02 -0.18 -0.04 7.38 7.03 3i68A1 PHE 242 HZ -0.16 -0.12 -0.19 -0.04 7.32 6.82 3i68A1 SER 243 H 0.33 0.53 0.32 -0.55 8.46 9.10 3i68A1 SER 243 HA -0.03 0.21 0.69 -0.75 4.49 4.61 3i68A1 SER 243 HB2 0.19 -0.09 0.19 -0.04 3.95 4.20 3i68A1 SER 243 HB3 0.16 -0.08 0.12 -0.04 3.93 4.10 3i68A1 PHE 244 H 0.34 0.19 0.15 -0.55 8.34 8.46 3i68A1 PHE 244 HA 0.15 0.31 0.65 -0.75 4.62 4.98 3i68A1 PHE 244 HB2 0.26 0.05 0.02 -0.04 3.15 3.44 3i68A1 PHE 244 HB3 0.34 0.06 -0.19 -0.04 3.06 3.23 3i68A1 PHE 244 HD2 0.37 -0.01 -0.34 -0.04 7.28 7.26 3i68A1 PHE 244 HE2 0.04 0.00 -0.37 -0.04 7.38 7.01 3i68A1 PHE 244 HZ -0.11 -0.01 -0.38 -0.04 7.32 6.78 3i68A1 ILE 245 H 0.15 0.65 0.33 -0.55 8.25 8.84 3i68A1 ILE 245 HA -0.28 0.07 0.77 -0.75 4.18 3.98 3i68A1 ILE 245 HB -0.18 0.04 -0.10 -0.04 1.89 1.61 3i68A1 ILE 245 HG12 -0.12 -0.03 -0.40 -0.04 1.49 0.90 3i68A1 ILE 245 HG13 -0.22 0.06 -0.03 -0.04 1.21 0.99 3i68A1 ILE 245 HG23 -0.15 0.01 -0.01 -0.04 0.93 0.74 3i68A1 ILE 245 HD13 -0.14 -0.04 -0.12 -0.04 0.88 0.54 3i68A1 GLU 246 H -0.08 0.66 0.06 -0.55 8.60 8.70 3i68A1 GLU 246 HA -0.03 0.21 0.76 -0.75 4.29 4.48 3i68A1 GLU 246 HB2 0.31 0.01 -0.13 -0.04 2.09 2.23 3i68A1 GLU 246 HB3 0.10 -0.09 -0.04 -0.04 1.99 1.91 3i68A1 GLU 246 HG2 0.11 0.02 -0.28 -0.04 2.34 2.14 3i68A1 GLU 246 HG3 0.15 -0.00 -0.35 -0.04 2.34 2.10 3i68A1 ILE 247 H -0.08 0.58 0.10 -0.55 8.25 8.30 3i68A1 ILE 247 HA -0.02 0.09 0.64 -0.75 4.18 4.13 3i68A1 ILE 247 HB -0.04 -0.07 0.12 -0.04 1.89 1.86 3i68A1 ILE 247 HG12 -0.09 0.22 0.06 -0.04 1.49 1.65 3i68A1 ILE 247 HG13 -0.05 -0.10 -0.13 -0.04 1.21 0.89 3i68A1 ILE 247 HG23 -0.11 0.00 -0.02 -0.04 0.93 0.76 3i68A1 ILE 247 HD13 -0.05 0.00 -0.10 -0.04 0.88 0.69 3i68A1 GLY 248 H -0.00 0.22 0.18 -0.55 8.43 8.29 3i68A1 GLY 248 HA2 -0.01 0.26 0.15 -0.51 4.01 3.90 3i68A1 GLY 248 HA3 -0.02 0.15 0.75 -0.51 4.01 4.38 3i68A1 THR 249 H 0.07 0.02 0.00 -0.55 8.28 7.82 3i68A1 THR 249 HA -0.06 0.24 0.29 -0.75 4.39 4.10 3i68A1 THR 249 HB -0.26 -0.04 -0.02 -0.04 4.32 3.96 3i68A1 THR 249 HG23 -0.61 0.02 -0.41 -0.04 1.22 0.17 3i68A1 ILE 250 H -0.10 0.65 0.27 -0.55 8.25 8.52 3i68A1 ILE 250 HA -0.07 0.17 0.92 -0.75 4.18 4.44 3i68A1 ILE 250 HB -0.01 -0.03 -0.05 -0.04 1.89 1.76 3i68A1 ILE 250 HG12 -0.03 0.14 0.03 -0.04 1.49 1.58 3i68A1 ILE 250 HG13 -0.04 -0.09 0.00 -0.04 1.21 1.04 3i68A1 ILE 250 HG23 -0.01 -0.03 -0.07 -0.04 0.93 0.78 3i68A1 ILE 250 HD13 0.01 0.00 -0.14 -0.04 0.88 0.71 3i68A1 THR 251 H -0.03 0.15 0.07 -0.55 8.28 7.91 3i68A1 THR 251 HA -0.05 0.28 0.63 -0.75 4.39 4.50 3i68A1 THR 251 HB -0.01 -0.10 -0.09 -0.04 4.32 4.08 3i68A1 THR 251 HG23 -0.12 0.00 -0.53 -0.04 1.22 0.53 3i68A1 PRO 252 HA 0.17 0.04 0.46 -0.51 4.44 4.61 3i68A1 PRO 252 HB2 -0.17 -0.02 0.11 -0.04 2.28 2.16 3i68A1 PRO 252 HB3 -0.45 0.08 0.11 -0.04 2.02 1.72 3i68A1 PRO 252 HG2 -0.03 -0.03 0.18 -0.04 2.03 2.11 3i68A1 PRO 252 HG3 0.09 0.20 0.22 -0.04 2.03 2.50 3i68A1 PRO 252 HD2 -0.01 -0.03 0.23 -0.04 3.68 3.84 3i68A1 PRO 252 HD3 0.02 0.33 0.24 -0.04 3.65 4.20 3i68A1 ARG 253 H -0.03 0.12 -0.10 -0.55 8.46 7.89 3i68A1 ARG 253 HA -0.00 0.18 0.96 -0.75 4.34 4.72 3i68A1 ARG 253 HB2 -0.07 -0.07 -0.02 -0.04 1.90 1.71 3i68A1 ARG 253 HB3 -0.02 0.14 0.00 -0.04 1.80 1.88 3i68A1 ARG 253 HG2 -0.03 0.05 0.10 -0.04 1.67 1.75 3i68A1 ARG 253 HG3 -0.03 0.03 0.05 -0.04 1.67 1.67 3i68A1 ARG 253 HD2 -0.00 0.09 0.09 -0.04 3.22 3.36 3i68A1 ARG 253 HD3 0.00 -1.15 0.29 -0.04 3.22 2.32 3i68A1 GLY 254 H 0.01 0.13 0.07 -0.55 8.43 8.10 3i68A1 GLY 254 HA2 0.02 0.10 0.20 -0.51 4.01 3.81 3i68A1 GLY 254 HA3 0.01 0.06 0.23 -0.51 4.01 3.81 3i68A1 GLN 255 H 0.03 0.56 0.42 -0.55 8.47 8.93 3i68A1 GLN 255 HA 0.03 0.09 0.73 -0.75 4.36 4.45 3i68A1 GLN 255 HB2 0.07 0.17 0.22 -0.04 2.15 2.57 3i68A1 GLN 255 HB3 0.06 -0.09 0.03 -0.04 2.02 1.98 3i68A1 GLN 255 HG2 0.04 -0.03 0.14 -0.04 2.40 2.51 3i68A1 GLN 255 HG3 0.04 0.12 -0.21 -0.04 2.39 2.31 3i68A1 GLN 255 HE21 0.20 -0.01 0.02 -0.04 6.97 7.15 3i68A1 GLN 255 HE22 0.13 0.20 -0.01 -0.04 7.69 7.97 3i68A1 THR 256 H 0.02 0.16 0.16 -0.55 8.28 8.07 3i68A1 THR 256 HA 0.02 0.07 0.56 -0.75 4.39 4.28 3i68A1 THR 256 HB 0.01 0.04 0.05 -0.04 4.32 4.38 3i68A1 THR 256 HG23 0.01 -0.01 0.01 -0.04 1.22 1.18 3i68A1 GLY 257 H 0.03 -0.09 -0.11 -0.55 8.43 7.71 3i68A1 GLY 257 HA2 0.03 0.21 0.27 -0.51 4.01 4.00 3i68A1 GLY 257 HA3 0.02 0.13 0.62 -0.51 4.01 4.27 3i68A1 ASN 258 H -0.01 0.45 0.20 -0.55 8.53 8.62 3i68A1 ASN 258 HA -0.01 0.01 0.48 -0.75 4.76 4.49 3i68A1 ASN 258 HB2 -0.02 0.31 0.09 -0.04 2.88 3.22 3i68A1 ASN 258 HB3 -0.01 -0.08 0.14 -0.04 2.79 2.80 3i68A1 ASN 258 HD21 -0.05 0.04 0.02 -0.04 7.03 7.00 3i68A1 ASN 258 HD22 -0.04 0.13 -0.02 -0.04 7.74 7.77 3i68A1 ALA 259 H -0.00 0.05 0.12 -0.55 8.40 8.03 3i68A1 ALA 259 HA 0.00 0.00 0.41 -0.75 4.34 3.99 3i68A1 ALA 259 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 3i68A1 LYS 260 H -0.01 0.08 0.16 -0.55 8.42 8.10 3i68A1 LYS 260 HA -0.04 -0.03 0.48 -0.75 4.32 3.98 3i68A1 LYS 260 HB2 -0.01 0.02 0.10 -0.04 1.87 1.94 3i68A1 LYS 260 HB3 -0.04 -0.06 0.06 -0.04 1.79 1.71 3i68A1 LYS 260 HG2 -0.05 -0.12 0.02 -0.04 1.46 1.27 3i68A1 LYS 260 HG3 -0.02 0.17 0.01 -0.04 1.46 1.57 3i68A1 LYS 260 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 3i68A1 LYS 260 HD3 -0.02 -0.06 0.01 -0.04 1.68 1.56 3i68A1 LYS 260 HE2 -0.02 -0.06 -0.01 -0.04 2.99 2.86 3i68A1 LYS 260 HE3 -0.01 0.11 0.00 -0.04 2.99 3.05 3i68A1 PRO 261 HA -0.12 -0.06 0.43 -0.51 4.44 4.18 3i68A1 PRO 261 HB2 -0.42 0.01 0.03 -0.04 2.28 1.85 3i68A1 PRO 261 HB3 -0.11 -0.02 0.15 -0.04 2.02 2.01 3i68A1 PRO 261 HG2 0.26 0.06 0.07 -0.04 2.03 2.39 3i68A1 PRO 261 HG3 0.11 0.04 0.10 -0.04 2.03 2.24 3i68A1 PRO 261 HD2 0.07 0.17 0.39 -0.04 3.68 4.27 3i68A1 PRO 261 HD3 0.03 0.07 0.16 -0.04 3.65 3.87 3i68A1 ARG 262 H -0.28 -0.08 0.20 -0.55 8.46 7.75 3i68A1 ARG 262 HA -0.04 0.27 0.78 -0.75 4.34 4.60 3i68A1 ARG 262 HB2 -0.05 -0.10 -0.12 -0.04 1.90 1.60 3i68A1 ARG 262 HB3 -0.04 0.45 -0.29 -0.04 1.80 1.88 3i68A1 ARG 262 HG2 -0.11 -0.15 -0.05 -0.04 1.67 1.32 3i68A1 ARG 262 HG3 -0.09 -0.17 -0.20 -0.04 1.67 1.18 3i68A1 ARG 262 HD2 -0.04 0.05 -0.01 -0.04 3.22 3.18 3i68A1 ARG 262 HD3 -0.04 0.22 -0.38 -0.04 3.22 2.99 3i68A1 ILE 263 H -0.54 0.04 0.19 -0.55 8.25 7.38 3i68A1 ILE 263 HA -0.20 0.34 0.95 -0.75 4.18 4.51 3i68A1 ILE 263 HB -0.21 -0.19 0.16 -0.04 1.89 1.61 3i68A1 ILE 263 HG12 -0.15 0.06 0.01 -0.04 1.49 1.37 3i68A1 ILE 263 HG13 -0.16 -0.11 -0.35 -0.04 1.21 0.54 3i68A1 ILE 263 HG23 -0.12 0.02 -0.13 -0.04 0.93 0.65 3i68A1 ILE 263 HD13 -0.15 -0.00 -0.04 -0.04 0.88 0.65 3i68A1 PHE 264 H -0.03 0.74 0.30 -0.55 8.34 8.81 3i68A1 PHE 264 HA 0.02 0.11 0.95 -0.75 4.62 4.95 3i68A1 PHE 264 HB2 -0.18 -0.03 -0.02 -0.04 3.15 2.88 3i68A1 PHE 264 HB3 0.11 0.08 0.01 -0.04 3.06 3.22 3i68A1 PHE 264 HD2 -0.06 0.04 -0.12 -0.04 7.28 7.10 3i68A1 PHE 264 HE2 -0.03 0.05 -0.12 -0.04 7.38 7.24 3i68A1 PHE 264 HZ -0.02 0.17 -0.14 -0.04 7.32 7.29 3i68A1 ARG 265 H 0.24 0.22 0.20 -0.55 8.46 8.56 3i68A1 ARG 265 HA 0.42 0.20 1.03 -0.75 4.34 5.24 3i68A1 ARG 265 HB2 0.18 0.07 0.06 -0.04 1.90 2.16 3i68A1 ARG 265 HB3 0.35 0.00 -0.02 -0.04 1.80 2.10 3i68A1 ARG 265 HG2 -0.06 -0.01 -0.09 -0.04 1.67 1.47 3i68A1 ARG 265 HG3 0.05 -0.14 -0.21 -0.04 1.67 1.32 3i68A1 ARG 265 HD2 -0.09 0.08 -0.03 -0.04 3.22 3.14 3i68A1 ARG 265 HD3 -0.08 -0.03 -0.03 -0.04 3.22 3.05 3i68A1 ASP 266 H 0.44 0.79 0.19 -0.55 8.40 9.27 3i68A1 ASP 266 HA 0.04 0.21 0.81 -0.75 4.63 4.94 3i68A1 ASP 266 HB2 -0.76 0.09 -0.15 -0.04 2.71 1.85 3i68A1 ASP 266 HB3 -0.26 -0.10 0.12 -0.04 2.70 2.43 3i68A1 VAL 267 H 0.09 0.30 0.02 -0.55 8.24 8.10 3i68A1 VAL 267 HA 0.05 0.06 0.31 -0.75 4.13 3.79 3i68A1 VAL 267 HB 0.02 -0.01 0.12 -0.04 2.12 2.21 3i68A1 VAL 267 HG13 0.03 0.03 -0.07 -0.04 0.97 0.91 3i68A1 VAL 267 HG23 0.20 0.03 0.01 -0.04 0.95 1.15 3i68A1 GLU 268 H -0.09 0.06 -0.17 -0.55 8.60 7.85 3i68A1 GLU 268 HA -0.12 0.18 0.31 -0.75 4.29 3.91 3i68A1 GLU 268 HB2 -0.08 0.02 0.08 -0.04 2.09 2.08 3i68A1 GLU 268 HB3 -0.10 -0.06 0.04 -0.04 1.99 1.83 3i68A1 GLU 268 HG2 -0.07 0.01 -0.01 -0.04 2.34 2.22 3i68A1 GLU 268 HG3 -0.09 0.03 -0.07 -0.04 2.34 2.17 3i68A1 SER 269 H -0.16 0.04 -0.11 -0.55 8.46 7.68 3i68A1 SER 269 HA -0.15 0.21 0.76 -0.75 4.49 4.56 3i68A1 SER 269 HB2 -0.10 -0.03 0.07 -0.04 3.95 3.85 3i68A1 SER 269 HB3 -0.13 0.02 0.06 -0.04 3.93 3.83 3i68A1 ARG 270 H -0.35 0.26 -0.58 -0.55 8.46 7.23 3i68A1 ARG 270 HA -1.36 0.08 0.28 -0.75 4.34 2.58 3i68A1 ARG 270 HB2 -0.56 0.04 0.02 -0.04 1.90 1.35 3i68A1 ARG 270 HB3 -0.83 -0.13 0.18 -0.04 1.80 0.97 3i68A1 ARG 270 HG2 -0.70 0.06 0.07 -0.04 1.67 1.06 3i68A1 ARG 270 HG3 -0.43 0.14 -0.09 -0.04 1.67 1.25 3i68A1 ARG 270 HD2 -0.58 -0.08 -0.02 -0.04 3.22 2.50 3i68A1 ARG 270 HD3 -0.32 0.06 -0.02 -0.04 3.22 2.91 3i68A1 SER 271 H -0.05 0.40 0.01 -0.55 8.46 8.28 3i68A1 SER 271 HA 0.26 0.12 0.99 -0.75 4.49 5.10 3i68A1 SER 271 HB2 0.05 -0.06 -0.07 -0.04 3.95 3.82 3i68A1 SER 271 HB3 0.34 0.09 0.00 -0.04 3.93 4.33 3i68A1 ILE 272 H 0.28 0.48 0.26 -0.55 8.25 8.72 3i68A1 ILE 272 HA 0.32 0.29 0.96 -0.75 4.18 5.00 3i68A1 ILE 272 HB 0.07 -0.15 -0.00 -0.04 1.89 1.77 3i68A1 ILE 272 HG12 0.19 0.10 -0.14 -0.04 1.49 1.60 3i68A1 ILE 272 HG13 0.41 -0.12 -0.48 -0.04 1.21 0.98 3i68A1 ILE 272 HG23 -0.04 0.02 -0.18 -0.04 0.93 0.69 3i68A1 ILE 272 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.72 3i68A1 ILE 273 H -0.27 0.73 0.33 -0.55 8.25 8.49 3i68A1 ILE 273 HA -0.17 0.29 0.71 -0.75 4.18 4.26 3i68A1 ILE 273 HB -0.81 -0.05 -0.14 -0.04 1.89 0.84 3i68A1 ILE 273 HG12 -0.15 0.12 -0.43 -0.04 1.49 0.99 3i68A1 ILE 273 HG13 -0.14 -0.00 -0.48 -0.04 1.21 0.54 3i68A1 ILE 273 HG23 -0.81 0.01 -0.12 -0.04 0.93 -0.04 3i68A1 ILE 273 HD13 -0.12 0.01 -0.37 -0.04 0.88 0.36 3i68A1 ASN 274 H -0.10 0.49 0.27 -0.55 8.53 8.65 3i68A1 ASN 274 HA -0.07 0.34 0.90 -0.75 4.76 5.17 3i68A1 ASN 274 HB2 -0.11 0.04 0.22 -0.04 2.88 2.99 3i68A1 ASN 274 HB3 -0.12 -0.06 -0.11 -0.04 2.79 2.46 3i68A1 ASN 274 HD21 -0.10 -0.04 -0.02 -0.04 7.03 6.84 3i68A1 ASN 274 HD22 -0.12 0.01 -0.04 -0.04 7.74 7.55 3i68A1 SER 275 H -0.05 0.70 0.23 -0.55 8.46 8.79 3i68A1 SER 275 HA -0.06 0.02 0.63 -0.75 4.49 4.33 3i68A1 SER 275 HB2 -0.03 -0.05 0.10 -0.04 3.95 3.93 3i68A1 SER 275 HB3 -0.02 0.19 -0.25 -0.04 3.93 3.81 3i68A1 CYS 276 H -0.07 0.09 0.01 -0.55 8.50 7.99 3i68A1 CYS 276 HA -0.04 0.16 0.35 -0.75 4.58 4.29 3i68A1 CYS 276 HB2 -0.03 -0.07 0.12 -0.04 2.97 2.95 3i68A1 CYS 276 HB3 -0.01 0.02 0.01 -0.04 2.97 2.95 3i68A1 GLY 277 H -0.11 0.04 -0.08 -0.55 8.43 7.73 3i68A1 GLY 277 HA2 -0.21 0.18 0.16 -0.51 4.01 3.63 3i68A1 GLY 277 HA3 -0.06 0.09 0.48 -0.51 4.01 4.01 3i68A1 PHE 278 H 0.01 0.00 -0.08 -0.55 8.34 7.72 3i68A1 PHE 278 HA 0.01 0.01 0.16 -0.75 4.62 4.05 3i68A1 PHE 278 HB2 0.01 0.12 -0.22 -0.04 3.15 3.02 3i68A1 PHE 278 HB3 0.02 -0.01 0.02 -0.04 3.06 3.05 3i68A1 PHE 278 HD2 0.02 0.09 -0.06 -0.04 7.28 7.29 3i68A1 PHE 278 HE2 0.03 -0.03 -0.04 -0.04 7.38 7.30 3i68A1 PHE 278 HZ 0.03 -0.02 -0.04 -0.04 7.32 7.25 3i68A1 ASN 279 H 0.09 0.00 -0.44 -0.55 8.53 7.64 3i68A1 ASN 279 HA 0.06 0.18 0.32 -0.75 4.76 4.57 3i68A1 ASN 279 HB2 0.03 0.03 -0.09 -0.04 2.88 2.82 3i68A1 ASN 279 HB3 0.03 0.25 -0.17 -0.04 2.79 2.86 3i68A1 ASN 279 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.90 3i68A1 ASN 279 HD22 0.02 0.05 -0.08 -0.04 7.74 7.68 3i68A1 ASN 280 H 0.04 0.41 0.36 -0.55 8.53 8.79 3i68A1 ASN 280 HA 0.03 0.05 0.27 -0.75 4.76 4.35 3i68A1 ASN 280 HB2 0.01 -0.07 0.06 -0.04 2.88 2.85 3i68A1 ASN 280 HB3 0.02 0.27 -0.15 -0.04 2.79 2.90 3i68A1 ASN 280 HD21 -0.00 -0.04 -0.10 -0.04 7.03 6.85 3i68A1 ASN 280 HD22 0.05 0.30 -0.31 -0.04 7.74 7.74 3i68A1 MET 281 H 0.02 0.17 0.07 -0.55 8.47 8.18 3i68A1 MET 281 HA 0.02 0.13 0.51 -0.75 4.52 4.42 3i68A1 MET 281 HB2 0.01 0.02 0.05 -0.04 2.15 2.20 3i68A1 MET 281 HB3 0.01 0.03 0.15 -0.04 2.03 2.18 3i68A1 MET 281 HG2 0.01 0.04 -0.02 -0.04 2.63 2.62 3i68A1 MET 281 HG3 0.01 -0.08 0.01 -0.04 2.56 2.47 3i68A1 MET 281 HE3 0.00 -0.00 -0.06 -0.04 2.10 2.00 3i68A1 GLY 282 H 0.01 -0.02 -0.54 -0.55 8.43 7.34 3i68A1 GLY 282 HA2 0.02 0.22 -0.02 -0.51 4.01 3.72 3i68A1 GLY 282 HA3 0.03 0.04 0.33 -0.51 4.01 3.90 3i68A1 CYS 283 H 0.08 0.49 0.09 -0.55 8.50 8.61 3i68A1 CYS 283 HA 0.05 -0.02 0.17 -0.75 4.58 4.04 3i68A1 CYS 283 HB2 0.16 -0.02 -0.02 -0.04 2.97 3.06 3i68A1 CYS 283 HB3 0.30 0.08 0.17 -0.04 2.97 3.48 3i68A1 ASP 284 H 0.11 0.17 -0.06 -0.55 8.40 8.07 3i68A1 ASP 284 HA 0.05 0.12 0.33 -0.75 4.63 4.38 3i68A1 ASP 284 HB2 0.06 -0.03 0.12 -0.04 2.71 2.81 3i68A1 ASP 284 HB3 0.05 0.05 0.00 -0.04 2.70 2.76 3i68A1 LYS 285 H 0.03 0.19 -0.14 -0.55 8.42 7.95 3i68A1 LYS 285 HA 0.01 0.10 0.53 -0.75 4.32 4.21 3i68A1 LYS 285 HB2 0.02 0.01 0.11 -0.04 1.87 1.96 3i68A1 LYS 285 HB3 0.02 0.07 0.05 -0.04 1.79 1.88 3i68A1 LYS 285 HG2 0.01 -0.02 0.00 -0.04 1.46 1.41 3i68A1 LYS 285 HG3 0.00 0.00 -0.20 -0.04 1.46 1.22 3i68A1 LYS 285 HD2 0.00 -0.02 0.10 -0.04 1.69 1.73 3i68A1 LYS 285 HD3 0.01 0.01 0.04 -0.04 1.68 1.69 3i68A1 LYS 285 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 3i68A1 LYS 285 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.92 3i68A1 VAL 286 H 0.02 0.43 -0.14 -0.55 8.24 8.00 3i68A1 VAL 286 HA -0.00 0.14 0.42 -0.75 4.13 3.93 3i68A1 VAL 286 HB 0.01 0.07 -0.05 -0.04 2.12 2.11 3i68A1 VAL 286 HG13 -0.01 0.01 -0.22 -0.04 0.97 0.71 3i68A1 VAL 286 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 3i68A1 THR 287 H 0.01 0.57 -0.22 -0.55 8.28 8.10 3i68A1 THR 287 HA -0.00 0.02 0.44 -0.75 4.39 4.10 3i68A1 THR 287 HB 0.01 0.09 0.12 -0.04 4.32 4.50 3i68A1 THR 287 HG23 0.04 0.02 -0.11 -0.04 1.22 1.13 3i68A1 GLU 288 H -0.02 0.43 -0.14 -0.55 8.60 8.32 3i68A1 GLU 288 HA -0.08 0.03 0.50 -0.75 4.29 3.99 3i68A1 GLU 288 HB2 -0.02 0.02 0.18 -0.04 2.09 2.23 3i68A1 GLU 288 HB3 -0.01 0.14 0.25 -0.04 1.99 2.33 3i68A1 GLU 288 HG2 -0.02 -0.02 -0.13 -0.04 2.34 2.13 3i68A1 GLU 288 HG3 -0.02 -0.02 0.06 -0.04 2.34 2.33 3i68A1 ASN 289 H -0.02 0.46 -0.15 -0.55 8.53 8.28 3i68A1 ASN 289 HA -0.01 -0.02 0.52 -0.75 4.76 4.50 3i68A1 ASN 289 HB2 -0.01 0.08 0.22 -0.04 2.88 3.12 3i68A1 ASN 289 HB3 -0.01 0.18 0.06 -0.04 2.79 2.97 3i68A1 ASN 289 HD21 -0.01 -0.07 -0.02 -0.04 7.03 6.89 3i68A1 ASN 289 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 3i68A1 LEU 290 H -0.03 0.68 -0.00 -0.55 8.37 8.47 3i68A1 LEU 290 HA 0.05 -0.05 0.57 -0.75 4.35 4.16 3i68A1 LEU 290 HB2 -0.00 -0.05 0.11 -0.04 1.64 1.65 3i68A1 LEU 290 HB3 -0.03 0.11 0.15 -0.04 1.64 1.82 3i68A1 LEU 290 HG 0.10 0.10 -0.07 -0.04 1.64 1.72 3i68A1 LEU 290 HD13 0.08 -0.04 0.09 -0.04 0.93 1.01 3i68A1 LEU 290 HD23 0.08 0.01 -0.14 -0.04 0.89 0.80 3i68A1 ILE 291 H -0.16 0.60 -0.13 -0.55 8.25 8.01 3i68A1 ILE 291 HA -0.21 0.08 0.51 -0.75 4.18 3.81 3i68A1 ILE 291 HB -0.16 0.09 0.22 -0.04 1.89 2.01 3i68A1 ILE 291 HG12 -1.02 0.01 0.05 -0.04 1.49 0.49 3i68A1 ILE 291 HG13 -0.85 0.10 0.07 -0.04 1.21 0.49 3i68A1 ILE 291 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 3i68A1 ILE 291 HD13 -0.23 -0.03 -0.04 -0.04 0.88 0.54 3i68A1 LEU 292 H -0.03 0.51 -0.06 -0.55 8.37 8.25 3i68A1 LEU 292 HA -0.00 0.00 0.49 -0.75 4.35 4.08 3i68A1 LEU 292 HB2 0.00 0.10 0.20 -0.04 1.64 1.90 3i68A1 LEU 292 HB3 -0.00 -0.06 0.08 -0.04 1.64 1.61 3i68A1 LEU 292 HG -0.02 0.23 0.16 -0.04 1.64 1.97 3i68A1 LEU 292 HD13 -0.01 -0.03 0.00 -0.04 0.93 0.85 3i68A1 LEU 292 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 3i68A1 PHE 293 H 0.11 0.59 -0.06 -0.55 8.34 8.43 3i68A1 PHE 293 HA -0.06 -0.06 0.51 -0.75 4.62 4.26 3i68A1 PHE 293 HB2 -0.06 -0.10 0.12 -0.04 3.15 3.08 3i68A1 PHE 293 HB3 -0.07 0.17 0.22 -0.04 3.06 3.33 3i68A1 PHE 293 HD2 -0.07 0.02 -0.03 -0.04 7.28 7.16 3i68A1 PHE 293 HE2 -0.06 0.01 -0.11 -0.04 7.38 7.18 3i68A1 PHE 293 HZ -0.03 0.11 -0.12 -0.04 7.32 7.24 3i68A1 ARG 294 H -0.07 0.67 -0.07 -0.55 8.46 8.43 3i68A1 ARG 294 HA -0.58 -0.03 0.33 -0.75 4.34 3.30 3i68A1 ARG 294 HB2 -0.51 0.07 0.22 -0.04 1.90 1.64 3i68A1 ARG 294 HB3 -1.30 -0.01 0.03 -0.04 1.80 0.48 3i68A1 ARG 294 HG2 -0.01 0.12 0.16 -0.04 1.67 1.90 3i68A1 ARG 294 HG3 -0.16 0.25 0.19 -0.04 1.67 1.90 3i68A1 ARG 294 HD2 -0.26 -0.00 -0.03 -0.04 3.22 2.89 3i68A1 ARG 294 HD3 -0.04 -0.15 -0.01 -0.04 3.22 2.98 3i68A1 LYS 295 H -0.10 0.52 -0.16 -0.55 8.42 8.13 3i68A1 LYS 295 HA 0.08 0.03 0.50 -0.75 4.32 4.18 3i68A1 LYS 295 HB2 -0.00 0.09 0.17 -0.04 1.87 2.09 3i68A1 LYS 295 HB3 0.04 -0.08 0.04 -0.04 1.79 1.74 3i68A1 LYS 295 HG2 0.28 -0.03 0.03 -0.04 1.46 1.69 3i68A1 LYS 295 HG3 0.17 0.31 0.07 -0.04 1.46 1.97 3i68A1 LYS 295 HD2 0.04 -0.04 -0.04 -0.04 1.69 1.61 3i68A1 LYS 295 HD3 0.04 -0.05 0.00 -0.04 1.68 1.64 3i68A1 LYS 295 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 3i68A1 LYS 295 HE3 0.06 -0.00 -0.04 -0.04 2.99 2.97 3i68A1 ARG 296 H -0.16 0.60 -0.02 -0.55 8.46 8.33 3i68A1 ARG 296 HA -0.09 -0.02 0.43 -0.75 4.34 3.91 3i68A1 ARG 296 HB2 -0.17 0.13 0.23 -0.04 1.90 2.05 3i68A1 ARG 296 HB3 -0.11 -0.10 0.01 -0.04 1.80 1.57 3i68A1 ARG 296 HG2 -0.04 -0.05 0.04 -0.04 1.67 1.58 3i68A1 ARG 296 HG3 -0.05 0.11 0.05 -0.04 1.67 1.74 3i68A1 ARG 296 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.11 3i68A1 ARG 296 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3i68A1 GLN 297 H -0.51 0.65 -0.21 -0.55 8.47 7.86 3i68A1 GLN 297 HA -0.30 -0.07 0.30 -0.75 4.36 3.55 3i68A1 GLN 297 HB2 -1.12 -0.07 0.01 -0.04 2.15 0.93 3i68A1 GLN 297 HB3 -0.53 0.20 0.09 -0.04 2.02 1.74 3i68A1 GLN 297 HG2 -0.17 -0.01 -0.25 -0.04 2.40 1.93 3i68A1 GLN 297 HG3 -0.18 -0.04 -0.09 -0.04 2.39 2.04 3i68A1 GLN 297 HE21 0.10 0.04 0.06 -0.04 6.97 7.13 3i68A1 GLN 297 HE22 0.07 0.37 0.10 -0.04 7.69 8.19 3i68A1 GLU 298 H -0.16 0.42 -0.32 -0.55 8.60 7.99 3i68A1 GLU 298 HA -0.06 0.03 0.42 -0.75 4.29 3.93 3i68A1 GLU 298 HB2 -0.01 0.14 0.08 -0.04 2.09 2.25 3i68A1 GLU 298 HB3 0.01 -0.10 0.06 -0.04 1.99 1.92 3i68A1 GLU 298 HG2 0.00 -0.03 0.04 -0.04 2.34 2.31 3i68A1 GLU 298 HG3 -0.02 0.31 0.16 -0.04 2.34 2.75 3i68A1 GLU 299 H -0.08 0.44 -0.35 -0.55 8.60 8.06 3i68A1 GLU 299 HA -0.03 0.15 0.84 -0.75 4.29 4.50 3i68A1 GLU 299 HB2 -0.02 -0.09 0.14 -0.04 2.09 2.09 3i68A1 GLU 299 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.89 3i68A1 GLU 299 HG2 -0.06 0.36 0.12 -0.04 2.34 2.72 3i68A1 GLU 299 HG3 -0.03 -0.10 -0.07 -0.04 2.34 2.09 3i68A1 ASP 300 H -0.09 0.37 -0.20 -0.55 8.40 7.94 3i68A1 ASP 300 HA -0.05 0.09 0.95 -0.75 4.63 4.87 3i68A1 ASP 300 HB2 -0.08 0.08 -0.05 -0.04 2.71 2.63 3i68A1 ASP 300 HB3 -0.11 0.02 0.08 -0.04 2.70 2.64 3i68A1 LYS 301 H -0.03 0.21 0.11 -0.55 8.42 8.15 3i68A1 LYS 301 HA -0.02 0.12 0.35 -0.75 4.32 4.01 3i68A1 LYS 301 HB2 -0.01 0.03 0.13 -0.04 1.87 1.98 3i68A1 LYS 301 HB3 -0.02 -0.02 0.05 -0.04 1.79 1.77 3i68A1 LYS 301 HG2 0.00 0.03 -0.03 -0.04 1.46 1.43 3i68A1 LYS 301 HG3 -0.00 0.02 0.05 -0.04 1.46 1.49 3i68A1 LYS 301 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 3i68A1 LYS 301 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 3i68A1 LYS 301 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 3i68A1 LYS 301 HE3 0.00 -0.01 0.03 -0.04 2.99 2.98 3i68A1 LEU 302 H -0.09 0.04 -0.20 -0.55 8.37 7.58 3i68A1 LEU 302 HA -0.06 0.18 0.57 -0.75 4.35 4.30 3i68A1 LEU 302 HB2 -0.23 -0.05 -0.01 -0.04 1.64 1.31 3i68A1 LEU 302 HB3 -0.22 0.07 0.07 -0.04 1.64 1.52 3i68A1 LEU 302 HG -0.07 -0.10 -0.01 -0.04 1.64 1.42 3i68A1 LEU 302 HD13 -0.25 0.00 -0.03 -0.04 0.93 0.60 3i68A1 LEU 302 HD23 -0.01 0.04 -0.03 -0.04 0.89 0.84 3i68A1 LEU 303 H -0.11 0.41 -0.38 -0.55 8.37 7.74 3i68A1 LEU 303 HA -0.45 0.16 0.71 -0.75 4.35 4.02 3i68A1 LEU 303 HB2 -0.13 0.23 0.09 -0.04 1.64 1.79 3i68A1 LEU 303 HB3 -0.06 -0.05 0.07 -0.04 1.64 1.57 3i68A1 LEU 303 HG -0.13 -0.09 -0.19 -0.04 1.64 1.19 3i68A1 LEU 303 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.68 3i68A1 LEU 303 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 3i68A1 SER 304 H -0.01 0.16 -0.16 -0.55 8.46 7.91 3i68A1 SER 304 HA 0.03 0.03 0.49 -0.75 4.49 4.28 3i68A1 SER 304 HB2 0.00 0.03 0.11 -0.04 3.95 4.05 3i68A1 SER 304 HB3 0.04 0.12 0.13 -0.04 3.93 4.18 3i68A1 LYS 305 H 0.05 0.14 0.20 -0.55 8.42 8.25 3i68A1 LYS 305 HA 0.01 0.00 0.33 -0.75 4.32 3.90 3i68A1 LYS 305 HB2 0.02 0.20 -0.02 -0.04 1.87 2.02 3i68A1 LYS 305 HB3 -0.04 -0.04 0.19 -0.04 1.79 1.86 3i68A1 LYS 305 HG2 -0.01 0.02 0.03 -0.04 1.46 1.46 3i68A1 LYS 305 HG3 0.01 -0.05 -0.18 -0.04 1.46 1.20 3i68A1 LYS 305 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.60 3i68A1 LYS 305 HD3 -0.02 -0.01 -0.02 -0.04 1.68 1.58 3i68A1 LYS 305 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3i68A1 LYS 305 HE3 -0.00 -0.00 -0.04 -0.04 2.99 2.90 3i68A1 HIS 306 H 0.26 0.38 -0.39 -0.55 8.41 8.11 3i68A1 HIS 306 HA 0.09 0.19 0.84 -0.75 4.63 5.00 3i68A1 HIS 306 HB2 0.12 0.17 0.07 -0.04 3.26 3.59 3i68A1 HIS 306 HB3 0.13 -0.12 -0.07 -0.04 3.20 3.10 3i68A1 HIS 306 HD2 0.12 0.03 0.02 -0.04 6.97 7.10 3i68A1 HIS 306 HE1 0.03 -0.06 -0.07 -0.04 7.75 7.60 3i68A1 ILE 307 H 0.17 0.62 0.40 -0.55 8.25 8.89 3i68A1 ILE 307 HA 0.06 0.07 0.67 -0.75 4.18 4.23 3i68A1 ILE 307 HB 0.19 -0.04 0.08 -0.04 1.89 2.08 3i68A1 ILE 307 HG12 -0.18 0.20 -0.02 -0.04 1.49 1.46 3i68A1 ILE 307 HG13 -0.64 -0.04 -0.16 -0.04 1.21 0.32 3i68A1 ILE 307 HG23 0.11 -0.05 -0.29 -0.04 0.93 0.65 3i68A1 ILE 307 HD13 -0.13 0.01 -0.15 -0.04 0.88 0.57 3i68A1 VAL 308 H 0.05 0.21 0.20 -0.55 8.24 8.15 3i68A1 VAL 308 HA -0.01 0.23 1.07 -0.75 4.13 4.67 3i68A1 VAL 308 HB 0.00 0.07 0.23 -0.04 2.12 2.38 3i68A1 VAL 308 HG13 -0.15 -0.02 -0.05 -0.04 0.97 0.71 3i68A1 VAL 308 HG23 -0.20 0.01 -0.12 -0.04 0.95 0.61 3i68A1 GLY 309 H -0.16 0.48 0.20 -0.55 8.43 8.40 3i68A1 GLY 309 HA2 -0.78 0.09 0.89 -0.51 4.01 3.70 3i68A1 GLY 309 HA3 -1.76 -0.03 0.22 -0.51 4.01 1.93 3i68A1 VAL 310 H -0.31 0.69 0.26 -0.55 8.24 8.33 3i68A1 VAL 310 HA -0.09 0.13 0.85 -0.75 4.13 4.27 3i68A1 VAL 310 HB -0.05 0.02 0.04 -0.04 2.12 2.09 3i68A1 VAL 310 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.66 3i68A1 VAL 310 HG23 -0.05 0.02 -0.25 -0.04 0.95 0.63 3i68A1 SER 311 H -0.01 0.75 0.12 -0.55 8.46 8.78 3i68A1 SER 311 HA 0.05 0.17 0.85 -0.75 4.49 4.81 3i68A1 SER 311 HB2 0.08 -0.01 -0.08 -0.04 3.95 3.90 3i68A1 SER 311 HB3 0.02 -0.07 0.03 -0.04 3.93 3.87 3i68A1 ILE 312 H 0.01 0.76 0.39 -0.55 8.25 8.86 3i68A1 ILE 312 HA -0.07 0.15 1.00 -0.75 4.18 4.51 3i68A1 ILE 312 HB -0.00 0.03 0.05 -0.04 1.89 1.93 3i68A1 ILE 312 HG12 0.02 0.11 0.01 -0.04 1.49 1.59 3i68A1 ILE 312 HG13 0.02 -0.12 0.08 -0.04 1.21 1.14 3i68A1 ILE 312 HG23 -0.00 0.00 -0.27 -0.04 0.93 0.62 3i68A1 ILE 312 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.82 3i68A1 GLY 313 H -0.15 0.59 0.26 -0.55 8.43 8.60 3i68A1 GLY 313 HA2 -0.03 0.13 0.71 -0.51 4.01 4.31 3i68A1 GLY 313 HA3 -0.33 0.00 0.33 -0.51 4.01 3.51 3i68A1 LYS 314 H 0.10 0.21 0.15 -0.55 8.42 8.32 3i68A1 LYS 314 HA 0.02 0.12 0.98 -0.75 4.32 4.69 3i68A1 LYS 314 HB2 0.06 -0.02 0.04 -0.04 1.87 1.90 3i68A1 LYS 314 HB3 0.06 -0.05 -0.00 -0.04 1.79 1.76 3i68A1 LYS 314 HG2 0.16 -0.06 0.05 -0.04 1.46 1.57 3i68A1 LYS 314 HG3 0.13 0.18 -0.24 -0.04 1.46 1.50 3i68A1 LYS 314 HD2 0.06 -0.05 -0.13 -0.04 1.69 1.53 3i68A1 LYS 314 HD3 0.07 -0.12 -0.00 -0.04 1.68 1.59 3i68A1 LYS 314 HE2 0.05 -0.03 -0.02 -0.04 2.99 2.95 3i68A1 LYS 314 HE3 0.08 -0.00 -0.06 -0.04 2.99 2.96 3i68A1 ASN 315 H 0.03 0.05 0.16 -0.55 8.53 8.23 3i68A1 ASN 315 HA 0.09 0.19 0.63 -0.75 4.76 4.91 3i68A1 ASN 315 HB2 0.01 -0.04 0.13 -0.04 2.88 2.94 3i68A1 ASN 315 HB3 0.03 -0.04 0.09 -0.04 2.79 2.82 3i68A1 ASN 315 HD21 0.01 0.40 -0.02 -0.04 7.03 7.38 3i68A1 ASN 315 HD22 0.03 -0.03 0.04 -0.04 7.74 7.74 3i68A1 LYS 316 H 0.07 0.15 0.16 -0.55 8.42 8.25 3i68A1 LYS 316 HA 0.06 0.15 0.35 -0.75 4.32 4.12 3i68A1 LYS 316 HB2 0.05 0.04 0.16 -0.04 1.87 2.08 3i68A1 LYS 316 HB3 0.03 -0.05 0.10 -0.04 1.79 1.82 3i68A1 LYS 316 HG2 0.01 0.02 -0.07 -0.04 1.46 1.38 3i68A1 LYS 316 HG3 0.01 0.02 0.09 -0.04 1.46 1.53 3i68A1 LYS 316 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 3i68A1 LYS 316 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 3i68A1 LYS 316 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3i68A1 LYS 316 HE3 -0.02 0.03 0.07 -0.04 2.99 3.03 3i68A1 ASP 317 H 0.03 0.00 -0.09 -0.55 8.40 7.79 3i68A1 ASP 317 HA 0.02 0.27 0.77 -0.75 4.63 4.93 3i68A1 ASP 317 HB2 0.01 0.03 0.12 -0.04 2.71 2.82 3i68A1 ASP 317 HB3 0.01 0.02 0.03 -0.04 2.70 2.72 3i68A1 THR 318 H 0.03 0.24 -0.70 -0.55 8.28 7.30 3i68A1 THR 318 HA 0.01 -0.03 0.14 -0.75 4.39 3.75 3i68A1 THR 318 HB 0.04 0.31 0.01 -0.04 4.32 4.63 3i68A1 THR 318 HG23 0.02 -0.05 -0.47 -0.04 1.22 0.68 3i68A1 VAL 319 H 0.01 0.00 0.14 -0.55 8.24 7.83 3i68A1 VAL 319 HA 0.01 0.18 0.48 -0.75 4.13 4.05 3i68A1 VAL 319 HB 0.01 0.07 0.15 -0.04 2.12 2.31 3i68A1 VAL 319 HG13 0.01 -0.11 0.19 -0.04 0.97 1.01 3i68A1 VAL 319 HG23 0.01 0.02 -0.11 -0.04 0.95 0.84 3i68A1 ASN 320 H 0.02 0.11 0.08 -0.55 8.53 8.19 3i68A1 ASN 320 HA 0.02 0.25 0.94 -0.75 4.76 5.22 3i68A1 ASN 320 HB2 0.02 0.14 -0.04 -0.04 2.88 2.95 3i68A1 ASN 320 HB3 0.02 -0.02 0.14 -0.04 2.79 2.89 3i68A1 ASN 320 HD21 0.03 0.05 0.01 -0.04 7.03 7.08 3i68A1 ASN 320 HD22 0.03 0.07 0.12 -0.04 7.74 7.91 3i68A1 ILE 321 H 0.03 0.26 0.15 -0.55 8.25 8.15 3i68A1 ILE 321 HA 0.04 0.07 0.21 -0.75 4.18 3.75 3i68A1 ILE 321 HB 0.05 0.09 0.11 -0.04 1.89 2.10 3i68A1 ILE 321 HG12 0.05 -0.01 -0.26 -0.04 1.49 1.23 3i68A1 ILE 321 HG13 0.06 -0.03 -0.02 -0.04 1.21 1.17 3i68A1 ILE 321 HG23 0.04 0.03 0.05 -0.04 0.93 1.01 3i68A1 ILE 321 HD13 0.06 0.03 -0.05 -0.04 0.88 0.88 3i68A1 VAL 322 H 0.03 0.11 -0.13 -0.55 8.24 7.70 3i68A1 VAL 322 HA 0.04 0.09 0.31 -0.75 4.13 3.81 3i68A1 VAL 322 HB 0.03 -0.02 0.01 -0.04 2.12 2.10 3i68A1 VAL 322 HG13 0.03 0.03 -0.13 -0.04 0.97 0.86 3i68A1 VAL 322 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 3i68A1 ASP 323 H 0.03 0.13 -0.31 -0.55 8.40 7.71 3i68A1 ASP 323 HA 0.05 0.10 0.39 -0.75 4.63 4.41 3i68A1 ASP 323 HB2 0.02 0.04 0.09 -0.04 2.71 2.81 3i68A1 ASP 323 HB3 0.03 0.04 0.07 -0.04 2.70 2.80 3i68A1 ASP 324 H 0.04 0.29 -0.29 -0.55 8.40 7.89 3i68A1 ASP 324 HA 0.06 0.01 0.56 -0.75 4.63 4.51 3i68A1 ASP 324 HB2 0.04 0.21 0.22 -0.04 2.71 3.13 3i68A1 ASP 324 HB3 0.03 0.15 0.12 -0.04 2.70 2.97 3i68A1 LEU 325 H 0.05 0.36 -0.05 -0.55 8.37 8.18 3i68A1 LEU 325 HA 0.05 0.03 0.37 -0.75 4.35 4.04 3i68A1 LEU 325 HB2 0.04 0.05 0.06 -0.04 1.64 1.75 3i68A1 LEU 325 HB3 0.04 0.01 -0.01 -0.04 1.64 1.63 3i68A1 LEU 325 HG 0.04 0.14 -0.08 -0.04 1.64 1.69 3i68A1 LEU 325 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.84 3i68A1 LEU 325 HD23 0.03 -0.01 -0.22 -0.04 0.89 0.65 3i68A1 LYS 326 H 0.06 0.49 -0.15 -0.55 8.42 8.26 3i68A1 LYS 326 HA 0.04 0.05 0.41 -0.75 4.32 4.06 3i68A1 LYS 326 HB2 0.07 0.09 0.10 -0.04 1.87 2.08 3i68A1 LYS 326 HB3 0.04 0.00 0.00 -0.04 1.79 1.80 3i68A1 LYS 326 HG2 0.04 0.02 -0.02 -0.04 1.46 1.46 3i68A1 LYS 326 HG3 0.04 0.15 0.05 -0.04 1.46 1.66 3i68A1 LYS 326 HD2 0.04 0.02 -0.02 -0.04 1.69 1.68 3i68A1 LYS 326 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 3i68A1 LYS 326 HE2 0.04 -0.11 -0.20 -0.04 2.99 2.68 3i68A1 LYS 326 HE3 0.05 0.06 -0.02 -0.04 2.99 3.04 3i68A1 TYR 327 H 0.17 0.37 -0.21 -0.55 8.29 8.06 3i68A1 TYR 327 HA 0.02 0.06 0.41 -0.75 4.56 4.30 3i68A1 TYR 327 HB2 0.01 0.04 0.14 -0.04 3.06 3.22 3i68A1 TYR 327 HB3 0.01 0.05 0.19 -0.04 2.98 3.20 3i68A1 TYR 327 HD2 0.01 -0.00 -0.08 -0.04 7.15 7.04 3i68A1 TYR 327 HE2 0.01 -0.01 0.03 -0.04 6.85 6.84 3i68A1 CYS 328 H 0.15 0.45 -0.14 -0.55 8.50 8.42 3i68A1 CYS 328 HA 0.03 -0.03 0.41 -0.75 4.58 4.24 3i68A1 CYS 328 HB2 0.05 0.15 0.15 -0.04 2.97 3.28 3i68A1 CYS 328 HB3 0.03 -0.04 -0.06 -0.04 2.97 2.87 3i68A1 ILE 329 H 0.02 0.61 -0.08 -0.55 8.25 8.25 3i68A1 ILE 329 HA 0.02 -0.03 0.39 -0.75 4.18 3.80 3i68A1 ILE 329 HB 0.02 0.09 0.15 -0.04 1.89 2.11 3i68A1 ILE 329 HG12 0.02 -0.02 0.00 -0.04 1.49 1.46 3i68A1 ILE 329 HG13 0.02 0.04 0.06 -0.04 1.21 1.29 3i68A1 ILE 329 HG23 0.03 0.00 -0.23 -0.04 0.93 0.69 3i68A1 ILE 329 HD13 0.03 -0.00 -0.05 -0.04 0.88 0.81 3i68A1 ASN 330 H -0.06 0.51 -0.20 -0.55 8.53 8.24 3i68A1 ASN 330 HA -0.05 0.07 0.34 -0.75 4.76 4.37 3i68A1 ASN 330 HB2 -0.16 0.07 0.12 -0.04 2.88 2.87 3i68A1 ASN 330 HB3 -0.10 -0.03 0.01 -0.04 2.79 2.62 3i68A1 ASN 330 HD21 0.00 -0.07 -0.03 -0.04 7.03 6.89 3i68A1 ASN 330 HD22 -0.02 -0.05 -0.07 -0.04 7.74 7.56 3i68A1 LYS 331 H -0.16 0.29 -0.32 -0.55 8.42 7.67 3i68A1 LYS 331 HA -0.07 0.13 0.73 -0.75 4.32 4.35 3i68A1 LYS 331 HB2 -0.19 0.06 0.18 -0.04 1.87 1.87 3i68A1 LYS 331 HB3 -0.04 -0.06 -0.07 -0.04 1.79 1.59 3i68A1 LYS 331 HG2 -0.47 0.03 -0.03 -0.04 1.46 0.95 3i68A1 LYS 331 HG3 -0.44 -0.12 -0.02 -0.04 1.46 0.84 3i68A1 LYS 331 HD2 -0.02 -0.07 -0.02 -0.04 1.69 1.55 3i68A1 LYS 331 HD3 -0.05 0.09 0.07 -0.04 1.68 1.74 3i68A1 LYS 331 HE2 -0.09 0.03 -0.01 -0.04 2.99 2.88 3i68A1 LYS 331 HE3 0.03 -0.08 0.00 -0.04 2.99 2.91 3i68A1 ILE 332 H 0.01 0.59 0.10 -0.55 8.25 8.39 3i68A1 ILE 332 HA 0.30 0.21 0.65 -0.75 4.18 4.59 3i68A1 ILE 332 HB 0.07 -0.06 -0.05 -0.04 1.89 1.80 3i68A1 ILE 332 HG12 0.14 0.00 -0.05 -0.04 1.49 1.54 3i68A1 ILE 332 HG13 0.16 0.04 0.02 -0.04 1.21 1.39 3i68A1 ILE 332 HG23 0.04 0.05 -0.22 -0.04 0.93 0.75 3i68A1 ILE 332 HD13 0.03 -0.02 -0.18 -0.04 0.88 0.67 3i68A1 GLY 333 H 0.02 0.49 0.05 -0.55 8.43 8.44 3i68A1 GLY 333 HA2 0.06 -0.06 0.28 -0.51 4.01 3.78 3i68A1 GLY 333 HA3 0.08 0.17 0.35 -0.51 4.01 4.10 3i68A1 ARG 334 H -0.17 0.14 -0.36 -0.55 8.46 7.52 3i68A1 ARG 334 HA 0.19 0.09 0.32 -0.75 4.34 4.19 3i68A1 ARG 334 HB2 -1.00 -0.02 0.00 -0.04 1.90 0.84 3i68A1 ARG 334 HB3 -0.58 0.11 0.12 -0.04 1.80 1.41 3i68A1 ARG 334 HG2 -0.62 0.03 -0.01 -0.04 1.67 1.03 3i68A1 ARG 334 HG3 -0.30 -0.06 -0.01 -0.04 1.67 1.26 3i68A1 ARG 334 HD2 -0.28 -0.06 0.02 -0.04 3.22 2.86 3i68A1 ARG 334 HD3 -0.29 -0.03 0.02 -0.04 3.22 2.88 3i68A1 TYR 335 H -0.05 0.44 -0.32 -0.55 8.29 7.81 3i68A1 TYR 335 HA 0.11 0.35 0.58 -0.75 4.56 4.84 3i68A1 TYR 335 HB2 0.05 -0.01 0.03 -0.04 3.06 3.08 3i68A1 TYR 335 HB3 0.05 -0.01 0.07 -0.04 2.98 3.05 3i68A1 TYR 335 HD2 0.15 0.10 0.05 -0.04 7.15 7.40 3i68A1 TYR 335 HE2 0.15 0.09 0.03 -0.04 6.85 7.08 3i68A1 ALA 336 H 0.10 0.34 -0.22 -0.55 8.40 8.07 3i68A1 ALA 336 HA -0.00 0.16 0.84 -0.75 4.34 4.58 3i68A1 ALA 336 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.34 3i68A1 ASP 337 H -0.09 0.62 0.38 -0.55 8.40 8.76 3i68A1 ASP 337 HA -0.09 0.17 0.71 -0.75 4.63 4.67 3i68A1 ASP 337 HB2 -0.03 -0.01 -0.05 -0.04 2.71 2.58 3i68A1 ASP 337 HB3 -0.04 0.00 0.04 -0.04 2.70 2.66 3i68A1 TYR 338 H -0.26 0.20 0.20 -0.55 8.29 7.89 3i68A1 TYR 338 HA -0.27 0.22 0.24 -0.75 4.56 3.99 3i68A1 TYR 338 HB2 -0.92 0.03 -0.10 -0.04 3.06 2.04 3i68A1 TYR 338 HB3 -0.38 0.14 -0.08 -0.04 2.98 2.62 3i68A1 TYR 338 HD2 -0.17 0.07 -0.55 -0.04 7.15 6.46 3i68A1 TYR 338 HE2 0.27 -0.01 -0.33 -0.04 6.85 6.73 3i68A1 ILE 339 H -0.11 0.74 0.19 -0.55 8.25 8.52 3i68A1 ILE 339 HA -0.04 0.24 0.96 -0.75 4.18 4.59 3i68A1 ILE 339 HB -0.03 0.05 0.11 -0.04 1.89 1.99 3i68A1 ILE 339 HG12 -0.05 -0.04 -0.40 -0.04 1.49 0.96 3i68A1 ILE 339 HG13 -0.01 0.04 -0.08 -0.04 1.21 1.12 3i68A1 ILE 339 HG23 0.02 -0.02 -0.16 -0.04 0.93 0.72 3i68A1 ILE 339 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 3i68A1 ALA 340 H 0.08 0.67 0.19 -0.55 8.40 8.80 3i68A1 ALA 340 HA 0.20 0.21 0.78 -0.75 4.34 4.78 3i68A1 ALA 340 HB3 0.27 -0.03 -0.16 -0.04 1.41 1.46 3i68A1 ILE 341 H 0.12 0.61 0.22 -0.55 8.25 8.65 3i68A1 ILE 341 HA 0.06 0.17 0.80 -0.75 4.18 4.45 3i68A1 ILE 341 HB 0.08 -0.04 0.26 -0.04 1.89 2.15 3i68A1 ILE 341 HG12 0.05 -0.02 -0.05 -0.04 1.49 1.43 3i68A1 ILE 341 HG13 0.06 0.02 -0.10 -0.04 1.21 1.15 3i68A1 ILE 341 HG23 0.06 -0.03 -0.18 -0.04 0.93 0.74 3i68A1 ILE 341 HD13 0.06 0.02 -0.09 -0.04 0.88 0.82 3i68A1 ASN 342 H 0.05 0.77 0.27 -0.55 8.53 9.08 3i68A1 ASN 342 HA 0.12 0.11 0.95 -0.75 4.76 5.18 3i68A1 ASN 342 HB2 0.07 0.01 -0.04 -0.04 2.88 2.87 3i68A1 ASN 342 HB3 0.09 0.03 0.18 -0.04 2.79 3.04 3i68A1 ASN 342 HD21 0.35 -0.02 -0.10 -0.04 7.03 7.22 3i68A1 ASN 342 HD22 0.15 -0.01 -0.12 -0.04 7.74 7.72 3i68A1 VAL 343 H 0.10 0.38 0.06 -0.55 8.24 8.23 3i68A1 VAL 343 HA 0.11 0.13 0.83 -0.75 4.13 4.44 3i68A1 VAL 343 HB 0.07 0.09 -0.19 -0.04 2.12 2.04 3i68A1 VAL 343 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.81 3i68A1 VAL 343 HG23 0.08 0.02 -0.02 -0.04 0.95 0.99 3i68A1 SER 344 H 0.12 0.07 -0.08 -0.55 8.46 8.03 3i68A1 SER 344 HA 0.07 0.22 0.75 -0.75 4.49 4.78 3i68A1 SER 344 HB2 0.09 -0.06 -0.12 -0.04 3.95 3.82 3i68A1 SER 344 HB3 0.10 -0.05 -0.02 -0.04 3.93 3.92 3i68A1 SER 345 H 0.12 0.09 -0.24 -0.55 8.46 7.89 3i68A1 SER 345 HA 0.01 0.08 0.54 -0.75 4.49 4.37 3i68A1 SER 345 HB2 0.04 -0.10 0.01 -0.04 3.95 3.86 3i68A1 SER 345 HB3 -0.08 -0.01 0.03 -0.04 3.93 3.83 3i68A1 PRO 346 HA -0.05 0.10 0.46 -0.51 4.44 4.44 3i68A1 PRO 346 HB2 -0.04 0.01 -0.06 -0.04 2.28 2.14 3i68A1 PRO 346 HB3 -0.03 0.04 0.03 -0.04 2.02 2.02 3i68A1 PRO 346 HG2 -0.06 -0.03 -0.07 -0.04 2.03 1.83 3i68A1 PRO 346 HG3 -0.03 0.04 -0.04 -0.04 2.03 1.96 3i68A1 PRO 346 HD2 -0.06 -0.01 0.26 -0.04 3.68 3.83 3i68A1 PRO 346 HD3 -0.01 0.26 0.30 -0.04 3.65 4.16 3i68A1 ASN 347 H -0.08 0.15 0.00 -0.55 8.53 8.06 3i68A1 ASN 347 HA -0.09 0.03 0.29 -0.75 4.76 4.23 3i68A1 ASN 347 HB2 -0.22 0.36 0.55 -0.04 2.88 3.54 3i68A1 ASN 347 HB3 -0.15 -0.22 0.10 -0.04 2.79 2.47 3i68A1 ASN 347 HD21 -0.07 0.23 0.02 -0.04 7.03 7.17 3i68A1 ASN 347 HD22 -0.10 -0.17 -0.02 -0.04 7.74 7.40 3i68A1 THR 348 H -0.18 0.38 -0.43 -0.55 8.28 7.50 3i68A1 THR 348 HA -0.10 0.16 0.54 -0.75 4.39 4.24 3i68A1 THR 348 HB -0.04 0.10 -0.05 -0.04 4.32 4.28 3i68A1 THR 348 HG23 -0.27 -0.03 -0.19 -0.04 1.22 0.69 3i68A1 PRO 349 HA -0.02 -0.12 0.14 -0.51 4.44 3.93 3i68A1 PRO 349 HB2 -0.00 0.09 0.04 -0.04 2.28 2.36 3i68A1 PRO 349 HB3 -0.01 -0.01 -0.01 -0.04 2.02 1.95 3i68A1 PRO 349 HG2 -0.01 0.07 0.04 -0.04 2.03 2.09 3i68A1 PRO 349 HG3 -0.02 0.01 -0.02 -0.04 2.03 1.96 3i68A1 PRO 349 HD2 -0.03 0.15 0.16 -0.04 3.68 3.92 3i68A1 PRO 349 HD3 -0.05 0.12 -0.18 -0.04 3.65 3.50 3i68A1 GLY 350 H -0.01 0.03 -0.04 -0.55 8.43 7.86 3i68A1 GLY 350 HA2 0.01 0.03 0.49 -0.51 4.01 4.02 3i68A1 GLY 350 HA3 0.00 0.27 -0.29 -0.51 4.01 3.48 3i68A1 LEU 351 H -0.01 0.08 0.12 -0.55 8.37 8.02 3i68A1 LEU 351 HA -0.02 -0.02 0.30 -0.75 4.35 3.86 3i68A1 LEU 351 HB2 -0.03 -0.13 0.07 -0.04 1.64 1.51 3i68A1 LEU 351 HB3 -0.02 0.03 0.13 -0.04 1.64 1.73 3i68A1 LEU 351 HG -0.01 -0.04 0.10 -0.04 1.64 1.65 3i68A1 LEU 351 HD13 -0.01 0.10 -0.53 -0.04 0.93 0.45 3i68A1 LEU 351 HD23 -0.01 -0.00 0.03 -0.04 0.89 0.86 3i68A1 ARG 352 H 0.00 0.02 -0.06 -0.55 8.46 7.87 3i68A1 ARG 352 HA 0.02 0.13 0.39 -0.75 4.34 4.12 3i68A1 ARG 352 HB2 0.03 0.02 0.07 -0.04 1.90 1.98 3i68A1 ARG 352 HB3 0.02 -0.13 0.07 -0.04 1.80 1.71 3i68A1 ARG 352 HG2 0.04 1.13 -0.79 -0.04 1.67 2.02 3i68A1 ARG 352 HG3 0.03 -0.19 -0.02 -0.04 1.67 1.45 3i68A1 ARG 352 HD2 0.02 -0.04 -0.04 -0.04 3.22 3.12 3i68A1 ARG 352 HD3 0.02 -0.04 -0.06 -0.04 3.22 3.10 3i68A1 ASP 353 H 0.05 0.12 0.12 -0.55 8.40 8.15 3i68A1 ASP 353 HA 0.05 0.08 0.40 -0.75 4.63 4.41 3i68A1 ASP 353 HB2 0.10 -0.06 0.18 -0.04 2.71 2.88 3i68A1 ASP 353 HB3 0.09 -0.08 0.12 -0.04 2.70 2.79 3i68A1 ASN 354 H 0.04 0.06 0.15 -0.55 8.53 8.24 3i68A1 ASN 354 HA 0.03 0.04 0.16 -0.75 4.76 4.23 3i68A1 ASN 354 HB2 0.03 -0.11 -0.03 -0.04 2.88 2.72 3i68A1 ASN 354 HB3 0.03 0.06 0.14 -0.04 2.79 2.98 3i68A1 ASN 354 HD21 0.03 -0.07 0.08 -0.04 7.03 7.03 3i68A1 ASN 354 HD22 0.03 0.01 0.06 -0.04 7.74 7.81 3i68A1 GLN 355 H 0.04 0.14 0.12 -0.55 8.47 8.23 3i68A1 GLN 355 HA 0.05 0.19 0.79 -0.75 4.36 4.64 3i68A1 GLN 355 HB2 0.04 -0.03 0.02 -0.04 2.15 2.13 3i68A1 GLN 355 HB3 0.06 -0.03 0.10 -0.04 2.02 2.10 3i68A1 GLN 355 HG2 0.07 -0.04 -0.10 -0.04 2.40 2.29 3i68A1 GLN 355 HG3 0.06 0.37 -0.09 -0.04 2.39 2.68 3i68A1 GLN 355 HE21 0.10 -0.17 0.07 -0.04 6.97 6.93 3i68A1 GLN 355 HE22 0.10 0.05 0.00 -0.04 7.69 7.80 3i68A1 GLU 356 H 0.03 0.06 -0.15 -0.55 8.60 7.99 3i68A1 GLU 356 HA 0.02 0.09 0.42 -0.75 4.29 4.07 3i68A1 GLU 356 HB2 0.02 0.09 0.11 -0.04 2.09 2.27 3i68A1 GLU 356 HB3 0.02 -0.01 0.09 -0.04 1.99 2.05 3i68A1 GLU 356 HG2 0.01 -0.02 0.09 -0.04 2.34 2.38 3i68A1 GLU 356 HG3 0.01 0.12 0.03 -0.04 2.34 2.46 3i68A1 ALA 357 H 0.02 0.15 0.19 -0.55 8.40 8.21 3i68A1 ALA 357 HA 0.03 0.15 0.09 -0.75 4.34 3.86 3i68A1 ALA 357 HB3 0.02 0.04 0.06 -0.04 1.41 1.48 3i68A1 GLY 358 H 0.02 0.06 -0.08 -0.55 8.43 7.88 3i68A1 GLY 358 HA2 0.02 0.15 0.52 -0.51 4.01 4.18 3i68A1 GLY 358 HA3 0.02 0.06 0.30 -0.51 4.01 3.87 3i68A1 LYS 359 H 0.02 0.06 -0.28 -0.55 8.42 7.66 3i68A1 LYS 359 HA 0.02 0.07 0.52 -0.75 4.32 4.18 3i68A1 LYS 359 HB2 0.03 0.01 0.04 -0.04 1.87 1.90 3i68A1 LYS 359 HB3 0.03 0.05 -0.08 -0.04 1.79 1.75 3i68A1 LYS 359 HG2 0.02 -0.03 0.00 -0.04 1.46 1.41 3i68A1 LYS 359 HG3 0.02 0.01 0.03 -0.04 1.46 1.48 3i68A1 LYS 359 HD2 0.02 -0.03 0.04 -0.04 1.69 1.69 3i68A1 LYS 359 HD3 0.02 0.02 0.01 -0.04 1.68 1.69 3i68A1 LYS 359 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 3i68A1 LYS 359 HE3 0.02 0.02 0.01 -0.04 2.99 2.99 3i68A1 LEU 360 H 0.03 0.65 -0.22 -0.55 8.37 8.28 3i68A1 LEU 360 HA 0.04 0.03 0.35 -0.75 4.35 4.01 3i68A1 LEU 360 HB2 0.04 0.07 -0.15 -0.04 1.64 1.56 3i68A1 LEU 360 HB3 0.04 0.08 -0.00 -0.04 1.64 1.71 3i68A1 LEU 360 HG 0.05 -0.01 -0.15 -0.04 1.64 1.48 3i68A1 LEU 360 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 3i68A1 LEU 360 HD23 0.05 0.02 -0.06 -0.04 0.89 0.86 3i68A1 LYS 361 H 0.03 0.50 -0.24 -0.55 8.42 8.15 3i68A1 LYS 361 HA 0.03 0.05 0.26 -0.75 4.32 3.90 3i68A1 LYS 361 HB2 0.02 0.03 0.14 -0.04 1.87 2.02 3i68A1 LYS 361 HB3 0.02 0.09 0.16 -0.04 1.79 2.02 3i68A1 LYS 361 HG2 0.02 -0.03 -0.14 -0.04 1.46 1.27 3i68A1 LYS 361 HG3 0.02 0.04 0.01 -0.04 1.46 1.49 3i68A1 LYS 361 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.63 3i68A1 LYS 361 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 3i68A1 LYS 361 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 3i68A1 LYS 361 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 3i68A1 ASN 362 H 0.02 0.37 -0.28 -0.55 8.53 8.10 3i68A1 ASN 362 HA 0.02 0.05 0.44 -0.75 4.76 4.52 3i68A1 ASN 362 HB2 0.02 0.04 0.13 -0.04 2.88 3.02 3i68A1 ASN 362 HB3 0.02 0.10 0.13 -0.04 2.79 3.00 3i68A1 ASN 362 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.94 3i68A1 ASN 362 HD22 0.02 -0.02 -0.02 -0.04 7.74 7.68 3i68A1 ILE 363 H 0.03 0.55 -0.23 -0.55 8.25 8.05 3i68A1 ILE 363 HA 0.03 -0.06 0.43 -0.75 4.18 3.83 3i68A1 ILE 363 HB 0.04 0.13 0.23 -0.04 1.89 2.25 3i68A1 ILE 363 HG12 0.04 -0.11 -0.03 -0.04 1.49 1.34 3i68A1 ILE 363 HG13 0.04 -0.05 0.01 -0.04 1.21 1.16 3i68A1 ILE 363 HG23 0.05 -0.02 -0.22 -0.04 0.93 0.70 3i68A1 ILE 363 HD13 0.04 -0.01 -0.15 -0.04 0.88 0.73 3i68A1 ILE 364 H 0.04 0.81 -0.02 -0.55 8.25 8.52 3i68A1 ILE 364 HA 0.04 -0.02 0.36 -0.75 4.18 3.81 3i68A1 ILE 364 HB 0.03 0.08 0.08 -0.04 1.89 2.04 3i68A1 ILE 364 HG12 0.05 -0.05 -0.06 -0.04 1.49 1.39 3i68A1 ILE 364 HG13 0.04 0.05 0.01 -0.04 1.21 1.27 3i68A1 ILE 364 HG23 0.04 0.00 -0.15 -0.04 0.93 0.78 3i68A1 ILE 364 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.71 3i68A1 LEU 365 H 0.03 0.51 -0.17 -0.55 8.37 8.20 3i68A1 LEU 365 HA 0.02 0.08 0.45 -0.75 4.35 4.15 3i68A1 LEU 365 HB2 0.02 0.06 0.16 -0.04 1.64 1.83 3i68A1 LEU 365 HB3 0.02 -0.05 0.04 -0.04 1.64 1.61 3i68A1 LEU 365 HG 0.02 0.11 0.12 -0.04 1.64 1.85 3i68A1 LEU 365 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.85 3i68A1 LEU 365 HD23 0.02 0.01 0.02 -0.04 0.89 0.89 3i68A1 SER 366 H 0.03 0.55 -0.16 -0.55 8.46 8.33 3i68A1 SER 366 HA 0.03 0.02 0.42 -0.75 4.49 4.21 3i68A1 SER 366 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 3i68A1 SER 366 HB3 0.03 -0.09 0.04 -0.04 3.93 3.87 3i68A1 VAL 367 H 0.03 0.47 -0.24 -0.55 8.24 7.96 3i68A1 VAL 367 HA 0.03 -0.02 0.44 -0.75 4.13 3.83 3i68A1 VAL 367 HB 0.03 0.18 0.15 -0.04 2.12 2.44 3i68A1 VAL 367 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.78 3i68A1 VAL 367 HG23 0.04 0.00 -0.01 -0.04 0.95 0.93 3i68A1 LYS 368 H 0.03 0.51 -0.09 -0.55 8.42 8.31 3i68A1 LYS 368 HA 0.02 0.04 0.35 -0.75 4.32 3.98 3i68A1 LYS 368 HB2 0.02 0.06 0.11 -0.04 1.87 2.02 3i68A1 LYS 368 HB3 0.02 -0.00 0.05 -0.04 1.79 1.81 3i68A1 LYS 368 HG2 0.02 -0.08 0.03 -0.04 1.46 1.38 3i68A1 LYS 368 HG3 0.03 0.29 0.12 -0.04 1.46 1.85 3i68A1 LYS 368 HD2 0.03 -0.04 -0.10 -0.04 1.69 1.54 3i68A1 LYS 368 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 3i68A1 LYS 368 HE2 0.02 -0.05 0.02 -0.04 2.99 2.94 3i68A1 LYS 368 HE3 0.01 -0.11 0.03 -0.04 2.99 2.88 3i68A1 GLU 369 H 0.02 0.46 -0.27 -0.55 8.60 8.27 3i68A1 GLU 369 HA 0.03 0.03 0.46 -0.75 4.29 4.05 3i68A1 GLU 369 HB2 0.02 0.15 0.17 -0.04 2.09 2.39 3i68A1 GLU 369 HB3 0.02 -0.07 -0.04 -0.04 1.99 1.86 3i68A1 GLU 369 HG2 0.02 -0.04 0.04 -0.04 2.34 2.32 3i68A1 GLU 369 HG3 0.02 0.17 0.09 -0.04 2.34 2.58 3i68A1 GLU 370 H 0.03 0.48 -0.16 -0.55 8.60 8.40 3i68A1 GLU 370 HA 0.03 0.01 0.44 -0.75 4.29 4.01 3i68A1 GLU 370 HB2 0.03 0.11 0.15 -0.04 2.09 2.34 3i68A1 GLU 370 HB3 0.03 -0.03 -0.03 -0.04 1.99 1.92 3i68A1 GLU 370 HG2 0.03 0.13 0.08 -0.04 2.34 2.54 3i68A1 GLU 370 HG3 0.03 -0.12 0.04 -0.04 2.34 2.25 3i68A1 ILE 371 H 0.04 0.47 -0.22 -0.55 8.25 8.00 3i68A1 ILE 371 HA 0.12 0.03 0.48 -0.75 4.18 4.05 3i68A1 ILE 371 HB 0.03 0.18 0.17 -0.04 1.89 2.23 3i68A1 ILE 371 HG12 0.05 -0.01 0.02 -0.04 1.49 1.50 3i68A1 ILE 371 HG13 0.04 -0.09 0.02 -0.04 1.21 1.14 3i68A1 ILE 371 HG23 0.02 0.03 -0.12 -0.04 0.93 0.82 3i68A1 ILE 371 HD13 -0.01 0.03 -0.10 -0.04 0.88 0.75 3i68A1 ASP 372 H 0.05 0.47 -0.17 -0.55 8.40 8.20 3i68A1 ASP 372 HA 0.08 0.02 0.39 -0.75 4.63 4.37 3i68A1 ASP 372 HB2 0.04 0.09 0.22 -0.04 2.71 3.02 3i68A1 ASP 372 HB3 0.04 -0.06 0.03 -0.04 2.70 2.66 3i68A1 ASN 373 H 0.04 0.54 -0.23 -0.55 8.53 8.33 3i68A1 ASN 373 HA 0.02 -0.04 0.38 -0.75 4.76 4.38 3i68A1 ASN 373 HB2 0.02 0.17 0.19 -0.04 2.88 3.22 3i68A1 ASN 373 HB3 0.01 -0.07 -0.00 -0.04 2.79 2.68 3i68A1 ASN 373 HD21 0.02 -0.07 -0.05 -0.04 7.03 6.89 3i68A1 ASN 373 HD22 0.02 -0.04 -0.03 -0.04 7.74 7.65 3i68A1 LEU 374 H 0.07 0.42 -0.31 -0.55 8.37 8.00 3i68A1 LEU 374 HA -0.04 -0.03 0.41 -0.75 4.35 3.94 3i68A1 LEU 374 HB2 0.17 0.24 0.15 -0.04 1.64 2.15 3i68A1 LEU 374 HB3 -0.14 -0.02 -0.07 -0.04 1.64 1.37 3i68A1 LEU 374 HG 0.02 0.04 -0.01 -0.04 1.64 1.65 3i68A1 LEU 374 HD13 0.11 0.02 -0.06 -0.04 0.93 0.95 3i68A1 LEU 374 HD23 -0.10 -0.01 0.02 -0.04 0.89 0.77 3i68A1 GLU 375 H 0.15 0.33 -0.27 -0.55 8.60 8.26 3i68A1 GLU 375 HA 0.01 0.02 0.36 -0.75 4.29 3.93 3i68A1 GLU 375 HB2 0.37 -0.04 0.08 -0.04 2.09 2.47 3i68A1 GLU 375 HB3 0.14 0.15 0.16 -0.04 1.99 2.39 3i68A1 GLU 375 HG2 0.13 -0.06 -0.04 -0.04 2.34 2.32 3i68A1 GLU 375 HG3 0.09 0.06 -0.21 -0.04 2.34 2.24 3i68A1 LYS 376 H 0.04 0.38 -0.07 -0.55 8.42 8.22 3i68A1 LYS 376 HA 0.01 0.05 0.53 -0.75 4.32 4.16 3i68A1 LYS 376 HB2 0.01 0.02 0.16 -0.04 1.87 2.03 3i68A1 LYS 376 HB3 0.01 -0.06 -0.01 -0.04 1.79 1.68 3i68A1 LYS 376 HG2 0.02 -0.04 0.02 -0.04 1.46 1.41 3i68A1 LYS 376 HG3 0.03 0.08 0.03 -0.04 1.46 1.57 3i68A1 LYS 376 HD2 0.02 -0.00 -0.11 -0.04 1.69 1.56 3i68A1 LYS 376 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 3i68A1 LYS 376 HE2 0.02 -0.05 -0.04 -0.04 2.99 2.88 3i68A1 LYS 376 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 3i68A1 ASN 377 H -0.02 0.55 -0.08 -0.55 8.53 8.44 3i68A1 ASN 377 HA -0.02 -0.05 0.28 -0.75 4.76 4.21 3i68A1 ASN 377 HB2 -0.04 0.11 0.09 -0.04 2.88 3.00 3i68A1 ASN 377 HB3 -0.04 -0.10 -0.03 -0.04 2.79 2.58 3i68A1 ASN 377 HD21 -0.01 -0.11 -0.03 -0.04 7.03 6.84 3i68A1 ASN 377 HD22 -0.02 0.01 -0.08 -0.04 7.74 7.61 3i68A1 ASN 378 H -0.08 0.39 -0.23 -0.55 8.53 8.07 3i68A1 ASN 378 HA -0.08 -0.03 0.78 -0.75 4.76 4.68 3i68A1 ASN 378 HB2 -0.17 0.14 0.13 -0.04 2.88 2.94 3i68A1 ASN 378 HB3 -0.17 0.08 0.02 -0.04 2.79 2.69 3i68A1 ASN 378 HD21 -0.13 -0.03 0.03 -0.04 7.03 6.85 3i68A1 ASN 378 HD22 -0.15 0.03 0.02 -0.04 7.74 7.60 3i68A1 ILE 379 H -0.07 0.05 0.18 -0.55 8.25 7.86 3i68A1 ILE 379 HA -0.04 0.26 0.75 -0.75 4.18 4.40 3i68A1 ILE 379 HB -0.04 -0.02 0.13 -0.04 1.89 1.91 3i68A1 ILE 379 HG12 -0.06 -0.04 -0.00 -0.04 1.49 1.34 3i68A1 ILE 379 HG13 -0.06 -0.02 -0.43 -0.04 1.21 0.66 3i68A1 ILE 379 HG23 -0.04 0.01 0.05 -0.04 0.93 0.91 3i68A1 ILE 379 HD13 -0.05 -0.01 -0.01 -0.04 0.88 0.77 3i68A1 MET 380 H -0.08 0.03 -0.14 -0.55 8.47 7.73 3i68A1 MET 380 HA -0.07 0.03 0.54 -0.75 4.52 4.26 3i68A1 MET 380 HB2 -0.07 0.05 -0.07 -0.04 2.15 2.02 3i68A1 MET 380 HB3 0.01 -0.03 0.02 -0.04 2.03 2.00 3i68A1 MET 380 HG2 -0.08 -0.08 0.01 -0.04 2.63 2.43 3i68A1 MET 380 HG3 -0.06 0.08 -0.07 -0.04 2.56 2.47 3i68A1 MET 380 HE3 -0.30 -0.00 0.00 -0.04 2.10 1.76 3i68A1 ASN 381 H 0.02 0.05 0.16 -0.55 8.53 8.21 3i68A1 ASN 381 HA 0.06 0.18 0.63 -0.75 4.76 4.87 3i68A1 ASN 381 HB2 0.23 -0.04 0.13 -0.04 2.88 3.17 3i68A1 ASN 381 HB3 0.15 -0.08 0.11 -0.04 2.79 2.94 3i68A1 ASN 381 HD21 0.02 0.03 0.05 -0.04 7.03 7.09 3i68A1 ASN 381 HD22 0.06 -0.03 0.07 -0.04 7.74 7.80 3i68A1 ASP 382 H 0.11 0.16 0.16 -0.55 8.40 8.28 3i68A1 ASP 382 HA 0.12 0.07 0.26 -0.75 4.63 4.32 3i68A1 ASP 382 HB2 0.14 -0.09 0.16 -0.04 2.71 2.88 3i68A1 ASP 382 HB3 0.32 0.36 0.07 -0.04 2.70 3.40 3i68A1 GLU 383 H 0.08 -0.01 -0.15 -0.55 8.60 7.97 3i68A1 GLU 383 HA -0.06 0.14 0.45 -0.75 4.29 4.07 3i68A1 GLU 383 HB2 -0.10 0.01 0.10 -0.04 2.09 2.05 3i68A1 GLU 383 HB3 -0.20 -0.14 0.05 -0.04 1.99 1.66 3i68A1 GLU 383 HG2 -1.08 -0.06 -0.11 -0.04 2.34 1.05 3i68A1 GLU 383 HG3 -0.61 0.11 -0.24 -0.04 2.34 1.56 3i68A1 PHE 414 H 0.19 -0.04 -0.33 -0.55 8.34 7.61 3i68A1 PHE 414 HA -0.04 0.18 0.73 -0.75 4.62 4.74 3i68A1 PHE 414 HB2 -0.07 -0.02 0.01 -0.04 3.15 3.02 3i68A1 PHE 414 HB3 -0.09 -0.01 0.01 -0.04 3.06 2.93 3i68A1 PHE 414 HD2 -0.04 -0.00 -0.02 -0.04 7.28 7.17 3i68A1 PHE 414 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.29 3i68A1 PHE 414 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.24 3i68A1 LEU 415 H -0.05 0.39 -0.15 -0.55 8.37 8.01 3i68A1 LEU 415 HA -0.27 0.01 0.53 -0.75 4.35 3.86 3i68A1 LEU 415 HB2 -0.34 -0.02 -0.09 -0.04 1.64 1.16 3i68A1 LEU 415 HB3 -0.62 -0.02 -0.06 -0.04 1.64 0.90 3i68A1 LEU 415 HG -2.07 0.01 -0.38 -0.04 1.64 -0.84 3i68A1 LEU 415 HD13 -0.53 -0.03 -0.02 -0.04 0.93 0.31 3i68A1 LEU 415 HD23 -0.60 0.00 -0.15 -0.04 0.89 0.11 3i68A1 TRP 416 H -0.04 0.48 -0.19 -0.55 7.97 7.67 3i68A1 TRP 416 HA -0.04 0.22 0.74 -0.75 4.62 4.78 3i68A1 TRP 416 HB2 -0.02 0.04 -0.05 -0.04 3.23 3.16 3i68A1 TRP 416 HB3 -0.02 0.02 -0.13 -0.04 3.23 3.06 3i68A1 TRP 416 HD1 -0.02 0.13 -0.11 -0.04 7.22 7.18 3i68A1 TRP 416 HE1 -0.02 -0.04 -0.11 -0.04 10.20 9.99 3i68A1 TRP 416 HE3 -0.08 0.16 -0.03 -0.04 7.59 7.60 3i68A1 TRP 416 HZ2 -0.03 -0.04 -0.09 -0.04 7.44 7.25 3i68A1 TRP 416 HZ3 -0.08 0.01 -0.28 -0.04 7.13 6.74 3i68A1 TRP 416 HH2 -0.04 0.01 -0.06 -0.04 7.19 7.06 3i68A1 PHE 417 H 0.19 0.35 0.02 -0.55 8.34 8.34 3i68A1 PHE 417 HA 0.06 0.11 0.59 -0.75 4.62 4.63 3i68A1 PHE 417 HB2 0.09 0.06 0.03 -0.04 3.15 3.29 3i68A1 PHE 417 HB3 0.31 -0.05 0.16 -0.04 3.06 3.44 3i68A1 PHE 417 HD2 0.17 0.03 0.04 -0.04 7.28 7.47 3i68A1 PHE 417 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 3i68A1 PHE 417 HZ -0.02 -0.05 -0.13 -0.04 7.32 7.08 3i68A1 ASN 418 H 0.16 0.41 -0.27 -0.55 8.53 8.28 3i68A1 ASN 418 HA 0.01 0.19 0.69 -0.75 4.76 4.91 3i68A1 ASN 418 HB2 0.04 -0.25 -0.15 -0.04 2.88 2.48 3i68A1 ASN 418 HB3 0.13 0.14 -0.56 -0.04 2.79 2.46 3i68A1 ASN 418 HD21 -0.15 0.40 -0.01 -0.04 7.03 7.23 3i68A1 ASN 418 HD22 -0.03 0.32 -0.22 -0.04 7.74 7.77 3i68A1 THR 419 H 0.01 0.05 0.10 -0.55 8.28 7.90 3i68A1 THR 419 HA -0.01 0.22 0.73 -0.75 4.39 4.58 3i68A1 THR 419 HB -0.01 -0.14 0.11 -0.04 4.32 4.24 3i68A1 THR 419 HG23 -0.01 -0.00 -0.17 -0.04 1.22 1.00 3i68A1 THR 420 H -0.04 0.02 0.06 -0.55 8.28 7.77 3i68A1 THR 420 HA -0.06 0.13 0.36 -0.75 4.39 4.07 3i68A1 THR 420 HB -0.10 0.05 0.04 -0.04 4.32 4.26 3i68A1 THR 420 HG23 -0.10 -0.01 0.06 -0.04 1.22 1.13 3i68A1 LYS 421 H 0.01 0.02 -0.44 -0.55 8.42 7.46 3i68A1 LYS 421 HA 0.15 0.23 0.24 -0.75 4.32 4.19 3i68A1 LYS 421 HB2 0.00 0.17 -0.00 -0.04 1.87 2.00 3i68A1 LYS 421 HB3 0.05 -0.12 0.14 -0.04 1.79 1.82 3i68A1 LYS 421 HG2 0.02 0.08 -0.22 -0.04 1.46 1.30 3i68A1 LYS 421 HG3 -0.00 -0.09 -0.04 -0.04 1.46 1.28 3i68A1 LYS 421 HD2 -0.02 -0.21 0.15 -0.04 1.69 1.57 3i68A1 LYS 421 HD3 0.10 0.29 0.21 -0.04 1.68 2.24 3i68A1 LYS 421 HE2 0.07 0.12 0.10 -0.04 2.99 3.24 3i68A1 LYS 421 HE3 0.00 -0.15 0.05 -0.04 2.99 2.86 3i68A1 LYS 422 H -0.19 -0.04 -0.44 -0.55 8.42 7.20 3i68A1 LYS 422 HA -0.40 0.13 0.71 -0.75 4.32 4.00 3i68A1 LYS 422 HB2 -0.25 0.02 -0.10 -0.04 1.87 1.49 3i68A1 LYS 422 HB3 -0.27 -0.08 0.09 -0.04 1.79 1.48 3i68A1 LYS 422 HG2 -0.10 0.09 -0.37 -0.04 1.46 1.04 3i68A1 LYS 422 HG3 -0.11 0.13 -0.18 -0.04 1.46 1.26 3i68A1 LYS 422 HD2 -0.13 -0.04 -0.00 -0.04 1.69 1.48 3i68A1 LYS 422 HD3 -0.10 -0.02 -0.03 -0.04 1.68 1.49 3i68A1 LYS 422 HE2 -0.10 0.05 -0.00 -0.04 2.99 2.89 3i68A1 LYS 422 HE3 -0.10 0.00 -0.03 -0.04 2.99 2.81 3i68A1 LYS 423 H -0.72 0.05 0.06 -0.55 8.42 7.26 3i68A1 LYS 423 HA -2.51 0.17 0.45 -0.75 4.32 1.67 3i68A1 LYS 423 HB2 -0.48 0.06 0.01 -0.04 1.87 1.42 3i68A1 LYS 423 HB3 -0.53 -0.04 0.04 -0.04 1.79 1.23 3i68A1 LYS 423 HG2 -0.30 -0.10 0.01 -0.04 1.46 1.02 3i68A1 LYS 423 HG3 -0.22 0.12 -0.24 -0.04 1.46 1.08 3i68A1 LYS 423 HD2 -0.04 0.01 -0.08 -0.04 1.69 1.54 3i68A1 LYS 423 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.56 3i68A1 LYS 423 HE2 -0.09 -0.03 -0.02 -0.04 2.99 2.80 3i68A1 LYS 423 HE3 -0.05 0.01 -0.04 -0.04 2.99 2.87 3i68A1 PRO 424 HA -0.20 0.18 0.22 -0.51 4.44 4.12 3i68A1 PRO 424 HB2 -0.10 -0.04 -0.24 -0.04 2.28 1.85 3i68A1 PRO 424 HB3 -0.11 0.03 -0.38 -0.04 2.02 1.52 3i68A1 PRO 424 HG2 -0.07 -0.09 0.03 -0.04 2.03 1.85 3i68A1 PRO 424 HG3 0.00 0.08 0.06 -0.04 2.03 2.13 3i68A1 PRO 424 HD2 -0.53 -0.02 0.16 -0.04 3.68 3.25 3i68A1 PRO 424 HD3 -0.36 0.36 0.18 -0.04 3.65 3.79 3i68A1 LEU 425 H -0.14 0.36 0.25 -0.55 8.37 8.29 3i68A1 LEU 425 HA -0.10 0.12 0.59 -0.75 4.35 4.21 3i68A1 LEU 425 HB2 -0.38 -0.09 0.02 -0.04 1.64 1.15 3i68A1 LEU 425 HB3 -0.03 -0.04 0.08 -0.04 1.64 1.61 3i68A1 LEU 425 HG -0.05 0.08 0.10 -0.04 1.64 1.72 3i68A1 LEU 425 HD13 0.16 -0.00 -0.01 -0.04 0.93 1.03 3i68A1 LEU 425 HD23 -0.03 0.01 0.01 -0.04 0.89 0.85 3i68A1 VAL 426 H -0.03 0.19 0.17 -0.55 8.24 8.01 3i68A1 VAL 426 HA -0.09 0.21 1.01 -0.75 4.13 4.50 3i68A1 VAL 426 HB 0.03 -0.05 0.18 -0.04 2.12 2.24 3i68A1 VAL 426 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.84 3i68A1 VAL 426 HG23 -0.01 0.02 -0.15 -0.04 0.95 0.77 3i68A1 PHE 427 H -0.03 0.81 0.33 -0.55 8.34 8.91 3i68A1 PHE 427 HA -0.02 0.37 0.98 -0.75 4.62 5.21 3i68A1 PHE 427 HB2 0.02 -0.12 -0.13 -0.04 3.15 2.88 3i68A1 PHE 427 HB3 -0.05 -0.03 -0.19 -0.04 3.06 2.76 3i68A1 PHE 427 HD2 -0.28 0.05 -0.42 -0.04 7.28 6.59 3i68A1 PHE 427 HE2 -0.70 0.03 -0.32 -0.04 7.38 6.36 3i68A1 PHE 427 HZ -0.24 0.06 -0.21 -0.04 7.32 6.89 3i68A1 VAL 428 H 0.13 0.51 0.32 -0.55 8.24 8.65 3i68A1 VAL 428 HA 0.12 0.06 0.95 -0.75 4.13 4.50 3i68A1 VAL 428 HB 0.08 0.05 -0.03 -0.04 2.12 2.18 3i68A1 VAL 428 HG13 0.05 0.03 0.01 -0.04 0.97 1.02 3i68A1 VAL 428 HG23 0.08 -0.00 -0.08 -0.04 0.95 0.90 3i68A1 LYS 429 H 0.11 0.62 0.25 -0.55 8.42 8.85 3i68A1 LYS 429 HA 0.07 0.25 1.07 -0.75 4.32 4.95 3i68A1 LYS 429 HB2 0.13 -0.03 -0.07 -0.04 1.87 1.85 3i68A1 LYS 429 HB3 0.12 -0.11 0.08 -0.04 1.79 1.83 3i68A1 LYS 429 HG2 0.10 -0.07 -0.27 -0.04 1.46 1.18 3i68A1 LYS 429 HG3 0.08 0.21 -0.06 -0.04 1.46 1.65 3i68A1 LYS 429 HD2 0.12 0.01 -0.18 -0.04 1.69 1.59 3i68A1 LYS 429 HD3 0.12 -0.07 -0.17 -0.04 1.68 1.52 3i68A1 LYS 429 HE2 0.09 -0.09 -0.24 -0.04 2.99 2.71 3i68A1 LYS 429 HE3 0.08 0.15 -0.40 -0.04 2.99 2.78 3i68A1 LEU 430 H 0.07 0.59 0.27 -0.55 8.37 8.74 3i68A1 LEU 430 HA 0.13 0.09 0.84 -0.75 4.35 4.66 3i68A1 LEU 430 HB2 0.13 0.05 0.01 -0.04 1.64 1.79 3i68A1 LEU 430 HB3 0.28 0.04 -0.01 -0.04 1.64 1.92 3i68A1 LEU 430 HG 0.05 0.00 -0.24 -0.04 1.64 1.42 3i68A1 LEU 430 HD13 0.05 0.02 -0.11 -0.04 0.93 0.85 3i68A1 LEU 430 HD23 0.10 0.01 -0.16 -0.04 0.89 0.80 3i68A1 ALA 431 H 0.14 0.15 0.13 -0.55 8.40 8.27 3i68A1 ALA 431 HA 0.12 0.09 0.68 -0.75 4.34 4.47 3i68A1 ALA 431 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 3i68A1 PRO 432 HA -0.59 0.17 0.45 -0.51 4.44 3.97 3i68A1 PRO 432 HB2 -0.07 -0.00 -0.01 -0.04 2.28 2.17 3i68A1 PRO 432 HB3 0.12 0.07 0.00 -0.04 2.02 2.17 3i68A1 PRO 432 HG2 0.00 -0.12 -0.06 -0.04 2.03 1.81 3i68A1 PRO 432 HG3 0.06 0.13 -0.09 -0.04 2.03 2.09 3i68A1 PRO 432 HD2 0.03 0.16 0.08 -0.04 3.68 3.92 3i68A1 PRO 432 HD3 0.10 0.19 0.04 -0.04 3.65 3.93 3i68A1 ASP 433 H -0.05 0.08 -0.39 -0.55 8.40 7.49 3i68A1 ASP 433 HA -0.09 0.16 0.53 -0.75 4.63 4.49 3i68A1 ASP 433 HB2 -0.02 0.02 0.18 -0.04 2.71 2.84 3i68A1 ASP 433 HB3 -0.03 0.04 0.10 -0.04 2.70 2.77 3i68A1 LEU 434 H -0.18 0.59 0.02 -0.55 8.37 8.25 3i68A1 LEU 434 HA -0.04 0.09 0.72 -0.75 4.35 4.36 3i68A1 LEU 434 HB2 -0.13 0.06 -0.12 -0.04 1.64 1.41 3i68A1 LEU 434 HB3 -0.02 -0.11 0.04 -0.04 1.64 1.51 3i68A1 LEU 434 HG -0.07 -0.03 -0.53 -0.04 1.64 0.97 3i68A1 LEU 434 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 3i68A1 LEU 434 HD23 0.02 0.01 -0.06 -0.04 0.89 0.81 3i68A1 ASN 435 H -0.02 0.06 0.16 -0.55 8.53 8.19 3i68A1 ASN 435 HA -0.02 0.31 0.91 -0.75 4.76 5.21 3i68A1 ASN 435 HB2 -0.01 -0.02 0.19 -0.04 2.88 3.00 3i68A1 ASN 435 HB3 -0.01 0.12 0.08 -0.04 2.79 2.94 3i68A1 ASN 435 HD21 -0.01 0.04 0.05 -0.04 7.03 7.07 3i68A1 ASN 435 HD22 -0.01 0.10 0.05 -0.04 7.74 7.83 3i68A1 GLN 436 H 0.01 0.23 0.18 -0.55 8.47 8.34 3i68A1 GLN 436 HA 0.10 0.13 0.25 -0.75 4.36 4.08 3i68A1 GLN 436 HB2 0.02 -0.01 0.11 -0.04 2.15 2.22 3i68A1 GLN 436 HB3 0.06 0.09 0.07 -0.04 2.02 2.21 3i68A1 GLN 436 HG2 0.04 -0.06 0.15 -0.04 2.40 2.49 3i68A1 GLN 436 HG3 0.07 0.07 0.07 -0.04 2.39 2.56 3i68A1 GLN 436 HE21 0.06 0.06 0.01 -0.04 6.97 7.06 3i68A1 GLN 436 HE22 0.04 -0.02 0.05 -0.04 7.69 7.72 3i68A1 GLU 437 H -0.01 0.05 -0.21 -0.55 8.60 7.87 3i68A1 GLU 437 HA -0.07 0.16 0.49 -0.75 4.29 4.11 3i68A1 GLU 437 HB2 -0.02 0.05 0.09 -0.04 2.09 2.17 3i68A1 GLU 437 HB3 -0.02 -0.07 0.08 -0.04 1.99 1.95 3i68A1 GLU 437 HG2 -0.02 0.04 -0.00 -0.04 2.34 2.32 3i68A1 GLU 437 HG3 -0.02 -0.02 -0.17 -0.04 2.34 2.09 3i68A1 GLN 438 H -0.01 0.05 -0.10 -0.55 8.47 7.87 3i68A1 GLN 438 HA 0.00 0.03 0.45 -0.75 4.36 4.09 3i68A1 GLN 438 HB2 0.00 0.06 0.19 -0.04 2.15 2.36 3i68A1 GLN 438 HB3 0.02 0.06 0.02 -0.04 2.02 2.08 3i68A1 GLN 438 HG2 0.01 0.02 0.07 -0.04 2.40 2.46 3i68A1 GLN 438 HG3 -0.00 -0.05 0.10 -0.04 2.39 2.39 3i68A1 GLN 438 HE21 -0.00 0.07 0.05 -0.04 6.97 7.05 3i68A1 GLN 438 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 3i68A1 LYS 439 H 0.03 0.53 -0.22 -0.55 8.42 8.21 3i68A1 LYS 439 HA 0.16 0.03 0.38 -0.75 4.32 4.13 3i68A1 LYS 439 HB2 0.19 0.09 0.04 -0.04 1.87 2.15 3i68A1 LYS 439 HB3 0.42 0.03 -0.07 -0.04 1.79 2.13 3i68A1 LYS 439 HG2 0.23 0.00 -0.08 -0.04 1.46 1.57 3i68A1 LYS 439 HG3 0.04 0.00 -0.20 -0.04 1.46 1.26 3i68A1 LYS 439 HD2 0.19 -0.06 -0.15 -0.04 1.69 1.63 3i68A1 LYS 439 HD3 0.30 0.04 -0.06 -0.04 1.68 1.91 3i68A1 LYS 439 HE2 -0.65 0.00 -0.06 -0.04 2.99 2.24 3i68A1 LYS 439 HE3 -0.14 0.07 -0.30 -0.04 2.99 2.58 3i68A1 LYS 440 H -0.13 0.52 -0.09 -0.55 8.42 8.17 3i68A1 LYS 440 HA -0.31 0.07 0.49 -0.75 4.32 3.81 3i68A1 LYS 440 HB2 -0.17 0.04 0.26 -0.04 1.87 1.97 3i68A1 LYS 440 HB3 -0.19 -0.02 0.03 -0.04 1.79 1.57 3i68A1 LYS 440 HG2 -0.76 0.02 0.07 -0.04 1.46 0.75 3i68A1 LYS 440 HG3 -0.69 0.13 0.11 -0.04 1.46 0.97 3i68A1 LYS 440 HD2 -0.16 -0.09 -0.02 -0.04 1.69 1.38 3i68A1 LYS 440 HD3 -0.18 0.01 0.01 -0.04 1.68 1.49 3i68A1 LYS 440 HE2 -0.15 0.05 -0.01 -0.04 2.99 2.84 3i68A1 LYS 440 HE3 -0.21 -0.02 -0.04 -0.04 2.99 2.68 3i68A1 GLU 441 H -0.04 0.60 -0.09 -0.55 8.60 8.53 3i68A1 GLU 441 HA -0.02 0.05 0.47 -0.75 4.29 4.03 3i68A1 GLU 441 HB2 0.00 0.08 0.21 -0.04 2.09 2.34 3i68A1 GLU 441 HB3 0.00 -0.12 0.06 -0.04 1.99 1.89 3i68A1 GLU 441 HG2 -0.01 -0.00 0.05 -0.04 2.34 2.33 3i68A1 GLU 441 HG3 -0.03 0.11 0.06 -0.04 2.34 2.44 3i68A1 ILE 442 H 0.04 0.54 -0.11 -0.55 8.25 8.17 3i68A1 ILE 442 HA 0.04 -0.02 0.54 -0.75 4.18 3.99 3i68A1 ILE 442 HB 0.11 0.10 0.15 -0.04 1.89 2.20 3i68A1 ILE 442 HG12 0.06 0.00 0.03 -0.04 1.49 1.54 3i68A1 ILE 442 HG13 0.05 -0.00 0.08 -0.04 1.21 1.29 3i68A1 ILE 442 HG23 0.08 -0.01 -0.14 -0.04 0.93 0.82 3i68A1 ILE 442 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.82 3i68A1 ALA 443 H 0.07 0.64 -0.07 -0.55 8.40 8.50 3i68A1 ALA 443 HA 0.06 -0.01 0.35 -0.75 4.34 3.98 3i68A1 ALA 443 HB3 0.12 0.06 -0.01 -0.04 1.41 1.53 3i68A1 ASP 444 H 0.01 0.40 -0.24 -0.55 8.40 8.02 3i68A1 ASP 444 HA 0.01 0.09 0.47 -0.75 4.63 4.45 3i68A1 ASP 444 HB2 0.00 0.07 0.15 -0.04 2.71 2.89 3i68A1 ASP 444 HB3 0.00 -0.05 0.01 -0.04 2.70 2.62 3i68A1 VAL 445 H 0.02 0.38 -0.11 -0.55 8.24 7.98 3i68A1 VAL 445 HA 0.02 -0.00 0.43 -0.75 4.13 3.82 3i68A1 VAL 445 HB 0.03 0.15 0.22 -0.04 2.12 2.48 3i68A1 VAL 445 HG13 0.03 -0.03 -0.17 -0.04 0.97 0.76 3i68A1 VAL 445 HG23 0.02 0.01 0.08 -0.04 0.95 1.02 3i68A1 LEU 446 H 0.03 0.57 -0.17 -0.55 8.37 8.25 3i68A1 LEU 446 HA 0.03 -0.05 0.37 -0.75 4.35 3.95 3i68A1 LEU 446 HB2 0.02 0.18 0.08 -0.04 1.64 1.88 3i68A1 LEU 446 HB3 0.02 -0.01 -0.03 -0.04 1.64 1.58 3i68A1 LEU 446 HG 0.04 0.24 -0.08 -0.04 1.64 1.80 3i68A1 LEU 446 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 3i68A1 LEU 446 HD23 0.04 -0.04 -0.09 -0.04 0.89 0.75 3i68A1 LEU 447 H 0.02 0.46 -0.15 -0.55 8.37 8.15 3i68A1 LEU 447 HA 0.01 0.06 0.52 -0.75 4.35 4.18 3i68A1 LEU 447 HB2 0.01 0.10 0.23 -0.04 1.64 1.94 3i68A1 LEU 447 HB3 0.00 -0.04 0.05 -0.04 1.64 1.61 3i68A1 LEU 447 HG 0.01 0.09 0.14 -0.04 1.64 1.84 3i68A1 LEU 447 HD13 0.01 -0.03 0.02 -0.04 0.93 0.88 3i68A1 LEU 447 HD23 -0.01 0.05 0.05 -0.04 0.89 0.93 3i68A1 GLU 448 H 0.01 0.60 -0.03 -0.55 8.60 8.64 3i68A1 GLU 448 HA 0.01 0.02 0.36 -0.75 4.29 3.92 3i68A1 GLU 448 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 3i68A1 GLU 448 HB3 0.01 -0.07 0.02 -0.04 1.99 1.91 3i68A1 GLU 448 HG2 0.01 -0.05 0.02 -0.04 2.34 2.27 3i68A1 GLU 448 HG3 0.01 0.13 0.04 -0.04 2.34 2.48 3i68A1 THR 449 H 0.02 0.46 -0.24 -0.55 8.28 7.97 3i68A1 THR 449 HA 0.02 0.08 0.56 -0.75 4.39 4.29 3i68A1 THR 449 HB 0.03 -0.07 -0.02 -0.04 4.32 4.21 3i68A1 THR 449 HG23 0.02 -0.01 0.00 -0.04 1.22 1.20 3i68A1 ASN 450 H 0.02 0.31 -0.31 -0.55 8.53 8.00 3i68A1 ASN 450 HA 0.01 0.10 0.32 -0.75 4.76 4.44 3i68A1 ASN 450 HB2 0.01 -0.01 -0.38 -0.04 2.88 2.46 3i68A1 ASN 450 HB3 0.02 -0.00 0.25 -0.04 2.79 3.01 3i68A1 ASN 450 HD21 0.01 -0.06 0.01 -0.04 7.03 6.95 3i68A1 ASN 450 HD22 0.01 0.04 -0.02 -0.04 7.74 7.73 3i68A1 ILE 451 H 0.03 0.30 0.03 -0.55 8.25 8.06 3i68A1 ILE 451 HA 0.05 0.05 0.38 -0.75 4.18 3.90 3i68A1 ILE 451 HB 0.04 -0.03 0.03 -0.04 1.89 1.89 3i68A1 ILE 451 HG12 0.11 0.04 0.05 -0.04 1.49 1.66 3i68A1 ILE 451 HG13 0.08 0.02 0.04 -0.04 1.21 1.31 3i68A1 ILE 451 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 3i68A1 ILE 451 HD13 0.07 -0.04 -0.17 -0.04 0.88 0.70 3i68A1 ASP 452 H 0.11 0.24 0.33 -0.55 8.40 8.54 3i68A1 ASP 452 HA 0.06 0.15 0.45 -0.75 4.63 4.54 3i68A1 ASP 452 HB2 0.26 -0.02 0.11 -0.04 2.71 3.02 3i68A1 ASP 452 HB3 0.20 -0.02 0.11 -0.04 2.70 2.94 3i68A1 GLY 453 H 0.14 0.16 -0.04 -0.55 8.43 8.14 3i68A1 GLY 453 HA2 -0.17 0.25 0.40 -0.51 4.01 3.99 3i68A1 GLY 453 HA3 -0.57 -0.02 0.29 -0.51 4.01 3.21 3i68A1 MET 454 H -0.24 0.70 0.27 -0.55 8.47 8.66 3i68A1 MET 454 HA -0.06 0.09 1.04 -0.75 4.52 4.83 3i68A1 MET 454 HB2 -0.09 -0.02 -0.05 -0.04 2.15 1.94 3i68A1 MET 454 HB3 -0.05 0.00 -0.06 -0.04 2.03 1.88 3i68A1 MET 454 HG2 -0.11 0.14 -0.10 -0.04 2.63 2.52 3i68A1 MET 454 HG3 -0.15 -0.06 -0.08 -0.04 2.56 2.23 3i68A1 MET 454 HE3 -0.03 0.04 -0.21 -0.04 2.10 1.86 3i68A1 ILE 455 H -0.03 0.62 0.26 -0.55 8.25 8.56 3i68A1 ILE 455 HA -0.11 0.28 0.94 -0.75 4.18 4.54 3i68A1 ILE 455 HB 0.06 -0.14 0.06 -0.04 1.89 1.83 3i68A1 ILE 455 HG12 0.01 0.04 -0.23 -0.04 1.49 1.27 3i68A1 ILE 455 HG13 -0.04 -0.03 -0.33 -0.04 1.21 0.77 3i68A1 ILE 455 HG23 0.05 -0.00 -0.29 -0.04 0.93 0.64 3i68A1 ILE 455 HD13 0.26 -0.03 -0.29 -0.04 0.88 0.78 3i68A1 ILE 456 H -0.11 0.79 0.26 -0.55 8.25 8.65 3i68A1 ILE 456 HA -0.11 0.06 0.95 -0.75 4.18 4.33 3i68A1 ILE 456 HB -0.22 0.03 0.07 -0.04 1.89 1.73 3i68A1 ILE 456 HG12 -0.61 -0.03 -0.18 -0.04 1.49 0.63 3i68A1 ILE 456 HG13 -0.24 -0.12 -0.62 -0.04 1.21 0.19 3i68A1 ILE 456 HG23 -0.46 0.00 -0.22 -0.04 0.93 0.21 3i68A1 ILE 456 HD13 -0.33 0.03 -0.13 -0.04 0.88 0.41 3i68A1 SER 457 H 0.05 1.15 0.46 -0.55 8.46 9.57 3i68A1 SER 457 HA 0.06 0.19 0.46 -0.75 4.49 4.45 3i68A1 SER 457 HB2 0.31 0.02 0.10 -0.04 3.95 4.34 3i68A1 SER 457 HB3 0.32 -0.05 0.01 -0.04 3.93 4.18 3i68A1 ASN 458 H 0.13 0.49 0.23 -0.55 8.53 8.83 3i68A1 ASN 458 HA 0.07 0.05 0.46 -0.75 4.76 4.59 3i68A1 ASN 458 HB2 0.09 0.00 -0.16 -0.04 2.88 2.77 3i68A1 ASN 458 HB3 0.07 0.11 0.00 -0.04 2.79 2.94 3i68A1 ASN 458 HD21 0.10 -0.03 -0.18 -0.04 7.03 6.87 3i68A1 ASN 458 HD22 0.10 -0.06 -0.30 -0.04 7.74 7.45 3i68A1 THR 459 H 0.03 0.06 0.07 -0.55 8.28 7.89 3i68A1 THR 459 HA 0.03 0.15 0.55 -0.75 4.39 4.37 3i68A1 THR 459 HB -0.01 -0.06 -0.21 -0.04 4.32 4.00 3i68A1 THR 459 HG23 -0.04 -0.00 -0.18 -0.04 1.22 0.96 3i68A1 THR 460 H 0.02 0.43 0.32 -0.55 8.28 8.51 3i68A1 THR 460 HA 0.01 0.24 1.08 -0.75 4.39 4.97 3i68A1 THR 460 HB 0.02 0.12 0.01 -0.04 4.32 4.44 3i68A1 THR 460 HG23 0.04 0.04 0.03 -0.04 1.22 1.28 3i68A1 THR 461 H -0.00 0.19 0.20 -0.55 8.28 8.11 3i68A1 THR 461 HA -0.00 0.30 0.98 -0.75 4.39 4.91 3i68A1 THR 461 HB -0.01 0.08 0.23 -0.04 4.32 4.58 3i68A1 THR 461 HG23 -0.02 0.05 -0.05 -0.04 1.22 1.15 3i68A1 GLN 462 H 0.01 0.00 -0.11 -0.55 8.47 7.82 3i68A1 GLN 462 HA 0.00 0.26 0.66 -0.75 4.36 4.54 3i68A1 GLN 462 HB2 -0.00 -0.02 0.04 -0.04 2.15 2.12 3i68A1 GLN 462 HB3 -0.00 0.05 0.15 -0.04 2.02 2.18 3i68A1 GLN 462 HG2 -0.01 -0.17 -0.06 -0.04 2.40 2.11 3i68A1 GLN 462 HG3 -0.02 0.05 -0.01 -0.04 2.39 2.37 3i68A1 GLN 462 HE21 -0.01 0.05 -0.06 -0.04 6.97 6.91 3i68A1 GLN 462 HE22 -0.01 -0.11 -0.17 -0.04 7.69 7.36 3i68A1 ILE 463 H 0.03 0.14 -0.37 -0.55 8.25 7.49 3i68A1 ILE 463 HA 0.02 0.15 0.90 -0.75 4.18 4.50 3i68A1 ILE 463 HB 0.07 0.03 -0.02 -0.04 1.89 1.93 3i68A1 ILE 463 HG12 0.03 0.06 -0.08 -0.04 1.49 1.47 3i68A1 ILE 463 HG13 0.03 -0.10 -0.29 -0.04 1.21 0.81 3i68A1 ILE 463 HG23 0.07 -0.02 -0.24 -0.04 0.93 0.69 3i68A1 ILE 463 HD13 0.06 0.03 -0.25 -0.04 0.88 0.68 3i68A1 ASN 464 H 0.02 0.01 0.15 -0.55 8.53 8.16 3i68A1 ASN 464 HA 0.03 0.31 0.88 -0.75 4.76 5.22 3i68A1 ASN 464 HB2 0.01 -0.02 0.04 -0.04 2.88 2.87 3i68A1 ASN 464 HB3 0.01 0.03 0.00 -0.04 2.79 2.79 3i68A1 ASN 464 HD21 0.01 0.04 -0.17 -0.04 7.03 6.87 3i68A1 ASN 464 HD22 0.02 0.07 -0.07 -0.04 7.74 7.72 3i68A1 ASP 465 H 0.00 0.01 0.08 -0.55 8.40 7.94 3i68A1 ASP 465 HA -0.01 0.21 0.14 -0.75 4.63 4.22 3i68A1 ASP 465 HB2 -0.02 0.03 0.19 -0.04 2.71 2.87 3i68A1 ASP 465 HB3 -0.01 0.05 0.06 -0.04 2.70 2.76 3i68A1 ILE 466 H 0.00 0.25 -0.83 -0.55 8.25 7.12 3i68A1 ILE 466 HA -0.13 0.15 0.95 -0.75 4.18 4.40 3i68A1 ILE 466 HB -0.03 0.08 -0.06 -0.04 1.89 1.83 3i68A1 ILE 466 HG12 -0.11 0.06 -0.15 -0.04 1.49 1.25 3i68A1 ILE 466 HG13 -0.00 -0.08 -0.30 -0.04 1.21 0.79 3i68A1 ILE 466 HG23 -0.79 -0.04 -0.17 -0.04 0.93 -0.12 3i68A1 ILE 466 HD13 0.07 0.00 -0.15 -0.04 0.88 0.76 3i68A1 LYS 467 H -0.11 0.20 0.05 -0.55 8.42 8.01 3i68A1 LYS 467 HA -0.04 0.14 0.18 -0.75 4.32 3.85 3i68A1 LYS 467 HB2 -0.08 -0.08 0.14 -0.04 1.87 1.81 3i68A1 LYS 467 HB3 -0.05 0.07 0.00 -0.04 1.79 1.77 3i68A1 LYS 467 HG2 -0.04 0.05 0.00 -0.04 1.46 1.43 3i68A1 LYS 467 HG3 -0.06 0.02 0.04 -0.04 1.46 1.43 3i68A1 LYS 467 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 3i68A1 LYS 467 HD3 -0.04 0.04 0.01 -0.04 1.68 1.65 3i68A1 LYS 467 HE2 -0.06 -0.06 0.04 -0.04 2.99 2.86 3i68A1 LYS 467 HE3 -0.04 0.04 0.02 -0.04 2.99 2.96 3i68A1 SER 468 H -0.17 0.05 -0.07 -0.55 8.46 7.73 3i68A1 SER 468 HA -0.03 0.12 0.34 -0.75 4.49 4.17 3i68A1 SER 468 HB2 0.02 0.08 0.08 -0.04 3.95 4.09 3i68A1 SER 468 HB3 -0.08 -0.01 0.10 -0.04 3.93 3.90 3i68A1 PHE 469 H -0.02 0.31 -0.73 -0.55 8.34 7.35 3i68A1 PHE 469 HA -0.11 0.14 0.60 -0.75 4.62 4.51 3i68A1 PHE 469 HB2 -0.02 0.11 -0.09 -0.04 3.15 3.11 3i68A1 PHE 469 HB3 -0.03 0.04 -0.02 -0.04 3.06 3.02 3i68A1 PHE 469 HD2 -0.01 0.09 -0.44 -0.04 7.28 6.88 3i68A1 PHE 469 HE2 0.09 0.01 -0.52 -0.04 7.38 6.91 3i68A1 PHE 469 HZ 0.13 0.01 -0.41 -0.04 7.32 7.01 3i68A1 GLU 470 H 0.04 0.46 -0.13 -0.55 8.60 8.42 3i68A1 GLU 470 HA 0.03 0.10 0.28 -0.75 4.29 3.95 3i68A1 GLU 470 HB2 -0.00 -0.02 0.07 -0.04 2.09 2.10 3i68A1 GLU 470 HB3 0.00 0.01 0.10 -0.04 1.99 2.07 3i68A1 GLU 470 HG2 -0.01 0.23 0.13 -0.04 2.34 2.64 3i68A1 GLU 470 HG3 -0.01 -0.03 -0.08 -0.04 2.34 2.18 3i68A1 ASN 471 H -0.03 0.10 -0.22 -0.55 8.53 7.83 3i68A1 ASN 471 HA -0.03 0.15 0.64 -0.75 4.76 4.76 3i68A1 ASN 471 HB2 -0.06 -0.00 0.13 -0.04 2.88 2.90 3i68A1 ASN 471 HB3 -0.04 -0.02 0.05 -0.04 2.79 2.74 3i68A1 ASN 471 HD21 -0.09 0.00 -0.02 -0.04 7.03 6.88 3i68A1 ASN 471 HD22 -0.06 -0.01 -0.01 -0.04 7.74 7.62 3i68A1 LYS 472 H -0.04 0.48 -0.54 -0.55 8.42 7.76 3i68A1 LYS 472 HA -0.13 0.12 0.55 -0.75 4.32 4.10 3i68A1 LYS 472 HB2 -0.13 0.16 0.01 -0.04 1.87 1.87 3i68A1 LYS 472 HB3 -0.21 -0.00 -0.13 -0.04 1.79 1.41 3i68A1 LYS 472 HG2 -0.24 -0.03 -0.13 -0.04 1.46 1.03 3i68A1 LYS 472 HG3 -0.66 -0.06 -0.10 -0.04 1.46 0.59 3i68A1 LYS 472 HD2 -0.58 0.01 -0.11 -0.04 1.69 0.97 3i68A1 LYS 472 HD3 -0.29 0.07 -0.54 -0.04 1.68 0.87 3i68A1 LYS 472 HE2 -2.14 -0.05 -0.09 -0.04 2.99 0.66 3i68A1 LYS 472 HE3 -0.49 0.03 -0.09 -0.04 2.99 2.40 3i68A1 LYS 473 H -0.04 0.14 0.13 -0.55 8.42 8.10 3i68A1 LYS 473 HA -0.03 0.18 0.81 -0.75 4.32 4.52 3i68A1 LYS 473 HB2 -0.02 0.05 0.05 -0.04 1.87 1.91 3i68A1 LYS 473 HB3 -0.01 -0.01 0.02 -0.04 1.79 1.75 3i68A1 LYS 473 HG2 -0.02 -0.07 0.01 -0.04 1.46 1.34 3i68A1 LYS 473 HG3 -0.02 0.03 0.09 -0.04 1.46 1.52 3i68A1 LYS 473 HD2 -0.02 -0.02 0.00 -0.04 1.69 1.61 3i68A1 LYS 473 HD3 -0.01 0.05 -0.01 -0.04 1.68 1.66 3i68A1 LYS 473 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 3i68A1 LYS 473 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 3i68A1 GLY 474 H -0.03 0.17 0.17 -0.55 8.43 8.19 3i68A1 GLY 474 HA2 -0.05 -0.10 0.30 -0.51 4.01 3.66 3i68A1 GLY 474 HA3 -0.05 0.36 0.77 -0.51 4.01 4.58 3i68A1 GLY 475 H -0.06 0.39 0.30 -0.55 8.43 8.52 3i68A1 GLY 475 HA2 -0.02 0.29 0.74 -0.51 4.01 4.51 3i68A1 GLY 475 HA3 -0.03 -0.06 0.20 -0.51 4.01 3.61 3i68A1 VAL 476 H 0.01 0.71 0.39 -0.55 8.24 8.79 3i68A1 VAL 476 HA -0.00 0.32 0.99 -0.75 4.13 4.68 3i68A1 VAL 476 HB 0.06 -0.07 0.15 -0.04 2.12 2.23 3i68A1 VAL 476 HG13 0.17 -0.03 -0.15 -0.04 0.97 0.93 3i68A1 VAL 476 HG23 0.07 0.03 -0.07 -0.04 0.95 0.93 3i68A1 SER 477 H 0.06 0.72 0.42 -0.55 8.46 9.12 3i68A1 SER 477 HA 0.05 0.19 0.90 -0.75 4.49 4.88 3i68A1 SER 477 HB2 0.04 -0.04 0.02 -0.04 3.95 3.93 3i68A1 SER 477 HB3 -0.00 -0.13 0.15 -0.04 3.93 3.91 3i68A1 GLY 478 H 0.12 0.05 0.22 -0.55 8.43 8.28 3i68A1 GLY 478 HA2 0.33 -0.06 0.40 -0.51 4.01 4.18 3i68A1 GLY 478 HA3 0.30 0.33 0.84 -0.51 4.01 4.97 3i68A1 ALA 479 H 0.19 0.71 0.30 -0.55 8.40 9.05 3i68A1 ALA 479 HA 0.21 0.03 0.40 -0.75 4.34 4.23 3i68A1 ALA 479 HB3 -0.15 0.12 0.16 -0.04 1.41 1.50 3i68A1 LYS 480 H 0.07 0.15 -0.25 -0.55 8.42 7.84 3i68A1 LYS 480 HA 0.03 0.12 0.44 -0.75 4.32 4.15 3i68A1 LYS 480 HB2 0.08 0.01 -0.08 -0.04 1.87 1.83 3i68A1 LYS 480 HB3 0.05 -0.01 -0.05 -0.04 1.79 1.74 3i68A1 LYS 480 HG2 -0.01 0.05 -0.03 -0.04 1.46 1.43 3i68A1 LYS 480 HG3 0.00 -0.03 -0.07 -0.04 1.46 1.33 3i68A1 LYS 480 HD2 -0.00 -0.07 -0.10 -0.04 1.69 1.48 3i68A1 LYS 480 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 3i68A1 LYS 480 HE2 -0.04 0.04 -0.03 -0.04 2.99 2.92 3i68A1 LYS 480 HE3 -0.05 0.00 -0.06 -0.04 2.99 2.85 3i68A1 LEU 481 H 0.10 0.36 -0.47 -0.55 8.37 7.81 3i68A1 LEU 481 HA 0.06 0.11 0.60 -0.75 4.35 4.36 3i68A1 LEU 481 HB2 0.07 0.04 -0.07 -0.04 1.64 1.65 3i68A1 LEU 481 HB3 0.09 0.02 -0.02 -0.04 1.64 1.69 3i68A1 LEU 481 HG 0.07 -0.02 -0.09 -0.04 1.64 1.56 3i68A1 LEU 481 HD13 0.06 0.01 0.07 -0.04 0.93 1.03 3i68A1 LEU 481 HD23 0.06 0.05 0.01 -0.04 0.89 0.95 3i68A1 LYS 482 H 0.09 0.34 -0.26 -0.55 8.42 8.03 3i68A1 LYS 482 HA 0.08 0.28 0.31 -0.75 4.32 4.24 3i68A1 LYS 482 HB2 0.13 -0.04 0.30 -0.04 1.87 2.22 3i68A1 LYS 482 HB3 0.07 -0.00 0.24 -0.04 1.79 2.06 3i68A1 LYS 482 HG2 0.07 -0.03 -0.15 -0.04 1.46 1.30 3i68A1 LYS 482 HG3 0.10 0.06 -0.03 -0.04 1.46 1.55 3i68A1 LYS 482 HD2 0.11 -0.00 0.10 -0.04 1.69 1.87 3i68A1 LYS 482 HD3 0.06 0.00 0.07 -0.04 1.68 1.77 3i68A1 LYS 482 HE2 0.05 0.01 -0.07 -0.04 2.99 2.94 3i68A1 LYS 482 HE3 0.06 -0.03 0.01 -0.04 2.99 2.99 3i68A1 ASP 483 H 0.04 0.19 0.00 -0.55 8.40 8.09 3i68A1 ASP 483 HA 0.04 0.07 0.40 -0.75 4.63 4.39 3i68A1 ASP 483 HB2 0.03 0.01 0.07 -0.04 2.71 2.77 3i68A1 ASP 483 HB3 0.02 0.04 0.02 -0.04 2.70 2.75 3i68A1 ILE 484 H 0.04 0.13 -0.29 -0.55 8.25 7.58 3i68A1 ILE 484 HA 0.04 0.05 0.45 -0.75 4.18 3.97 3i68A1 ILE 484 HB 0.05 0.12 0.12 -0.04 1.89 2.14 3i68A1 ILE 484 HG12 0.01 0.01 0.03 -0.04 1.49 1.51 3i68A1 ILE 484 HG13 0.03 -0.05 0.03 -0.04 1.21 1.17 3i68A1 ILE 484 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 3i68A1 ILE 484 HD13 0.02 0.01 -0.00 -0.04 0.88 0.87 3i68A1 SER 485 H 0.08 0.56 -0.07 -0.55 8.46 8.48 3i68A1 SER 485 HA 0.20 0.02 0.46 -0.75 4.49 4.43 3i68A1 SER 485 HB2 0.08 0.09 -0.05 -0.04 3.95 4.03 3i68A1 SER 485 HB3 0.11 -0.05 0.14 -0.04 3.93 4.09 3i68A1 THR 486 H 0.06 0.54 -0.04 -0.55 8.28 8.30 3i68A1 THR 486 HA 0.02 0.05 0.42 -0.75 4.39 4.14 3i68A1 THR 486 HB 0.03 0.02 0.13 -0.04 4.32 4.46 3i68A1 THR 486 HG23 0.01 0.00 -0.15 -0.04 1.22 1.04 3i68A1 LYS 487 H 0.06 0.60 -0.08 -0.55 8.42 8.44 3i68A1 LYS 487 HA 0.04 0.03 0.46 -0.75 4.32 4.10 3i68A1 LYS 487 HB2 0.03 -0.03 0.12 -0.04 1.87 1.95 3i68A1 LYS 487 HB3 0.05 0.15 0.20 -0.04 1.79 2.15 3i68A1 LYS 487 HG2 0.07 0.00 -0.32 -0.04 1.46 1.17 3i68A1 LYS 487 HG3 0.04 -0.03 0.02 -0.04 1.46 1.44 3i68A1 LYS 487 HD2 0.02 -0.03 0.00 -0.04 1.69 1.64 3i68A1 LYS 487 HD3 0.03 0.00 0.03 -0.04 1.68 1.69 3i68A1 LYS 487 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 3i68A1 LYS 487 HE3 -0.00 -0.04 0.02 -0.04 2.99 2.92 3i68A1 PHE 488 H 0.21 0.39 -0.29 -0.55 8.34 8.09 3i68A1 PHE 488 HA 0.01 -0.04 0.43 -0.75 4.62 4.27 3i68A1 PHE 488 HB2 0.02 0.09 0.16 -0.04 3.15 3.39 3i68A1 PHE 488 HB3 0.01 0.14 0.12 -0.04 3.06 3.30 3i68A1 PHE 488 HD2 0.03 -0.04 0.02 -0.04 7.28 7.25 3i68A1 PHE 488 HE2 0.06 -0.05 -0.28 -0.04 7.38 7.07 3i68A1 PHE 488 HZ 0.05 -0.05 -0.11 -0.04 7.32 7.17 3i68A1 ILE 489 H 0.05 0.51 -0.20 -0.55 8.25 8.06 3i68A1 ILE 489 HA -0.18 -0.03 0.37 -0.75 4.18 3.58 3i68A1 ILE 489 HB -0.03 0.17 0.17 -0.04 1.89 2.16 3i68A1 ILE 489 HG12 -0.13 -0.06 -0.02 -0.04 1.49 1.24 3i68A1 ILE 489 HG13 -0.06 0.19 0.04 -0.04 1.21 1.35 3i68A1 ILE 489 HG23 -0.13 0.06 -0.34 -0.04 0.93 0.48 3i68A1 ILE 489 HD13 -0.06 -0.03 -0.02 -0.04 0.88 0.73 3i68A1 CYS 490 H 0.04 0.43 -0.10 -0.55 8.50 8.32 3i68A1 CYS 490 HA 0.25 0.23 0.48 -0.75 4.58 4.78 3i68A1 CYS 490 HB2 0.04 0.10 0.23 -0.04 2.97 3.30 3i68A1 CYS 490 HB3 0.06 -0.06 0.01 -0.04 2.97 2.93 3i68A1 GLU 491 H 0.03 0.48 -0.09 -0.55 8.60 8.47 3i68A1 GLU 491 HA -0.35 0.00 0.44 -0.75 4.29 3.62 3i68A1 GLU 491 HB2 0.11 0.11 0.16 -0.04 2.09 2.43 3i68A1 GLU 491 HB3 -0.32 -0.09 0.02 -0.04 1.99 1.56 3i68A1 GLU 491 HG2 -0.04 -0.07 0.05 -0.04 2.34 2.25 3i68A1 GLU 491 HG3 0.02 0.17 0.12 -0.04 2.34 2.60 3i68A1 MET 492 H -0.04 0.56 -0.09 -0.55 8.47 8.36 3i68A1 MET 492 HA 0.05 -0.05 0.35 -0.75 4.52 4.12 3i68A1 MET 492 HB2 -0.17 0.14 0.06 -0.04 2.15 2.14 3i68A1 MET 492 HB3 -0.05 -0.03 -0.02 -0.04 2.03 1.89 3i68A1 MET 492 HG2 -0.04 0.13 0.05 -0.04 2.63 2.73 3i68A1 MET 492 HG3 -0.36 -0.05 -0.05 -0.04 2.56 2.05 3i68A1 MET 492 HE3 0.09 -0.01 -0.05 -0.04 2.10 2.09 3i68A1 TYR 493 H 0.05 0.59 -0.18 -0.55 8.29 8.19 3i68A1 TYR 493 HA -0.12 0.03 0.55 -0.75 4.56 4.26 3i68A1 TYR 493 HB2 -0.12 0.15 0.20 -0.04 3.06 3.25 3i68A1 TYR 493 HB3 -0.22 0.11 0.22 -0.04 2.98 3.05 3i68A1 TYR 493 HD2 -0.56 0.00 0.06 -0.04 7.15 6.61 3i68A1 TYR 493 HE2 -0.18 0.09 0.03 -0.04 6.85 6.74 3i68A1 ASN 494 H -0.07 0.52 -0.04 -0.55 8.53 8.39 3i68A1 ASN 494 HA -0.19 0.05 0.52 -0.75 4.76 4.38 3i68A1 ASN 494 HB2 -0.25 0.11 0.27 -0.04 2.88 2.97 3i68A1 ASN 494 HB3 -0.05 -0.08 0.04 -0.04 2.79 2.66 3i68A1 ASN 494 HD21 0.24 -0.01 0.03 -0.04 7.03 7.25 3i68A1 ASN 494 HD22 -0.24 -0.03 -0.01 -0.04 7.74 7.42 3i68A1 TYR 495 H -0.19 0.74 0.11 -0.55 8.29 8.40 3i68A1 TYR 495 HA -0.00 0.02 0.37 -0.75 4.56 4.19 3i68A1 TYR 495 HB2 0.03 0.03 0.05 -0.04 3.06 3.13 3i68A1 TYR 495 HB3 0.02 -0.06 0.06 -0.04 2.98 2.97 3i68A1 TYR 495 HD2 0.06 0.00 -0.15 -0.04 7.15 7.02 3i68A1 TYR 495 HE2 0.06 -0.06 -0.03 -0.04 6.85 6.79 3i68A1 THR 496 H 0.02 0.40 -0.44 -0.55 8.28 7.71 3i68A1 THR 496 HA 0.03 0.16 0.76 -0.75 4.39 4.58 3i68A1 THR 496 HB -0.01 -0.09 0.16 -0.04 4.32 4.33 3i68A1 THR 496 HG23 0.04 0.00 0.02 -0.04 1.22 1.23 3i68A1 ASN 497 H -0.06 0.40 -0.40 -0.55 8.53 7.92 3i68A1 ASN 497 HA -0.13 0.09 0.36 -0.75 4.76 4.32 3i68A1 ASN 497 HB2 -0.06 0.08 0.06 -0.04 2.88 2.93 3i68A1 ASN 497 HB3 -0.07 -0.04 0.16 -0.04 2.79 2.80 3i68A1 ASN 497 HD21 -0.00 -0.03 -0.08 -0.04 7.03 6.88 3i68A1 ASN 497 HD22 -0.02 0.04 -0.19 -0.04 7.74 7.53 3i68A1 LYS 498 H -0.33 0.56 -0.03 -0.55 8.42 8.07 3i68A1 LYS 498 HA -0.58 0.02 0.28 -0.75 4.32 3.29 3i68A1 LYS 498 HB2 -0.27 0.13 -0.04 -0.04 1.87 1.65 3i68A1 LYS 498 HB3 -0.38 -0.01 0.14 -0.04 1.79 1.50 3i68A1 LYS 498 HG2 -1.78 0.01 -0.04 -0.04 1.46 -0.39 3i68A1 LYS 498 HG3 -0.59 -0.09 -0.23 -0.04 1.46 0.51 3i68A1 LYS 498 HD2 -0.23 -0.01 -0.09 -0.04 1.69 1.32 3i68A1 LYS 498 HD3 -0.26 0.04 -0.03 -0.04 1.68 1.39 3i68A1 LYS 498 HE2 -0.37 0.04 -0.02 -0.04 2.99 2.60 3i68A1 LYS 498 HE3 -0.30 -0.06 -0.05 -0.04 2.99 2.54 3i68A1 GLN 499 H -0.09 0.30 -0.51 -0.55 8.47 7.62 3i68A1 GLN 499 HA -0.05 0.11 0.49 -0.75 4.36 4.16 3i68A1 GLN 499 HB2 -0.03 0.11 0.08 -0.04 2.15 2.26 3i68A1 GLN 499 HB3 -0.03 -0.07 0.05 -0.04 2.02 1.93 3i68A1 GLN 499 HG2 -0.06 0.27 -0.03 -0.04 2.40 2.54 3i68A1 GLN 499 HG3 -0.03 -0.08 0.04 -0.04 2.39 2.27 3i68A1 GLN 499 HE21 -0.04 -0.09 -0.01 -0.04 6.97 6.79 3i68A1 GLN 499 HE22 -0.06 0.16 -0.09 -0.04 7.69 7.66 3i68A1 ILE 500 H -0.02 0.04 -0.15 -0.55 8.25 7.57 3i68A1 ILE 500 HA -0.03 0.30 0.78 -0.75 4.18 4.47 3i68A1 ILE 500 HB -0.02 -0.06 -0.00 -0.04 1.89 1.77 3i68A1 ILE 500 HG12 -0.01 -0.02 -0.10 -0.04 1.49 1.31 3i68A1 ILE 500 HG13 -0.00 -0.10 -0.12 -0.04 1.21 0.95 3i68A1 ILE 500 HG23 -0.05 0.03 -0.27 -0.04 0.93 0.61 3i68A1 ILE 500 HD13 -0.00 0.06 -0.22 -0.04 0.88 0.67 3i68A1 PRO 501 HA -0.09 0.11 0.51 -0.51 4.44 4.46 3i68A1 PRO 501 HB2 -0.22 -0.07 0.09 -0.04 2.28 2.04 3i68A1 PRO 501 HB3 -0.13 0.03 0.15 -0.04 2.02 2.03 3i68A1 PRO 501 HG2 -0.07 0.11 0.18 -0.04 2.03 2.20 3i68A1 PRO 501 HG3 -0.06 0.04 0.11 -0.04 2.03 2.07 3i68A1 PRO 501 HD2 -0.07 0.13 0.05 -0.04 3.68 3.74 3i68A1 PRO 501 HD3 -0.04 0.32 0.29 -0.04 3.65 4.17 3i68A1 ILE 502 H -0.17 0.24 0.30 -0.55 8.25 8.07 3i68A1 ILE 502 HA -0.22 0.22 1.00 -0.75 4.18 4.43 3i68A1 ILE 502 HB -0.20 0.13 0.06 -0.04 1.89 1.84 3i68A1 ILE 502 HG12 -0.14 -0.09 -0.11 -0.04 1.49 1.11 3i68A1 ILE 502 HG13 -0.09 0.15 -0.24 -0.04 1.21 0.99 3i68A1 ILE 502 HG23 -0.18 -0.05 -0.23 -0.04 0.93 0.44 3i68A1 ILE 502 HD13 -0.09 0.02 -0.08 -0.04 0.88 0.70 3i68A1 ILE 503 H -0.26 0.74 0.33 -0.55 8.25 8.51 3i68A1 ILE 503 HA -0.22 0.15 0.85 -0.75 4.18 4.21 3i68A1 ILE 503 HB -0.18 -0.10 -0.02 -0.04 1.89 1.55 3i68A1 ILE 503 HG12 -0.35 -0.04 -0.26 -0.04 1.49 0.80 3i68A1 ILE 503 HG13 -0.42 0.07 -0.23 -0.04 1.21 0.59 3i68A1 ILE 503 HG23 0.03 -0.01 -0.37 -0.04 0.93 0.54 3i68A1 ILE 503 HD13 -0.95 -0.00 -0.35 -0.04 0.88 -0.47 3i68A1 ALA 504 H -0.11 0.64 0.24 -0.55 8.40 8.62 3i68A1 ALA 504 HA -0.07 0.37 0.74 -0.75 4.34 4.62 3i68A1 ALA 504 HB3 -0.06 -0.00 0.06 -0.04 1.41 1.36 3i68A1 SER 505 H -0.00 0.70 0.31 -0.55 8.46 8.92 3i68A1 SER 505 HA 0.03 -0.00 0.58 -0.75 4.49 4.34 3i68A1 SER 505 HB2 0.04 0.05 -0.37 -0.04 3.95 3.63 3i68A1 SER 505 HB3 0.04 0.11 -0.16 -0.04 3.93 3.87 3i68A1 GLY 506 H 0.06 0.15 0.06 -0.55 8.43 8.15 3i68A1 GLY 506 HA2 0.03 0.17 0.33 -0.51 4.01 4.03 3i68A1 GLY 506 HA3 0.03 -0.08 0.39 -0.51 4.01 3.84 3i68A1 GLY 507 H 0.03 -0.03 0.17 -0.55 8.43 8.06 3i68A1 GLY 507 HA2 0.24 -0.12 0.05 -0.51 4.01 3.68 3i68A1 GLY 507 HA3 0.15 0.18 0.70 -0.51 4.01 4.53 3i68A1 ILE 508 H -0.08 -0.01 -0.07 -0.55 8.25 7.54 3i68A1 ILE 508 HA 0.09 0.13 0.63 -0.75 4.18 4.27 3i68A1 ILE 508 HB -0.00 -0.01 0.03 -0.04 1.89 1.87 3i68A1 ILE 508 HG12 0.06 0.12 -0.28 -0.04 1.49 1.35 3i68A1 ILE 508 HG13 0.03 -0.19 -0.32 -0.04 1.21 0.70 3i68A1 ILE 508 HG23 0.11 0.01 -0.32 -0.04 0.93 0.69 3i68A1 ILE 508 HD13 0.05 0.07 -0.15 -0.04 0.88 0.81 3i68A1 PHE 509 H 0.23 0.03 0.19 -0.55 8.34 8.24 3i68A1 PHE 509 HA 0.03 0.16 0.89 -0.75 4.62 4.95 3i68A1 PHE 509 HB2 0.02 0.01 0.04 -0.04 3.15 3.18 3i68A1 PHE 509 HB3 0.02 0.07 -0.01 -0.04 3.06 3.10 3i68A1 PHE 509 HD2 0.06 0.14 -0.17 -0.04 7.28 7.27 3i68A1 PHE 509 HE2 0.18 -0.03 -0.20 -0.04 7.38 7.30 3i68A1 PHE 509 HZ 0.15 0.07 -0.01 -0.04 7.32 7.49 3i68A1 SER 510 H 0.15 -0.07 0.20 -0.55 8.46 8.19 3i68A1 SER 510 HA 0.04 0.34 0.87 -0.75 4.49 4.99 3i68A1 SER 510 HB2 0.04 0.03 0.14 -0.04 3.95 4.12 3i68A1 SER 510 HB3 0.07 0.13 -0.02 -0.04 3.93 4.07 3i68A1 GLY 511 H 0.01 0.23 0.13 -0.55 8.43 8.27 3i68A1 GLY 511 HA2 0.09 0.19 0.46 -0.51 4.01 4.24 3i68A1 GLY 511 HA3 0.05 0.11 0.10 -0.51 4.01 3.76 3i68A1 LEU 512 H 0.05 0.07 -0.16 -0.55 8.37 7.78 3i68A1 LEU 512 HA 0.06 0.18 0.43 -0.75 4.35 4.26 3i68A1 LEU 512 HB2 0.04 0.07 0.06 -0.04 1.64 1.77 3i68A1 LEU 512 HB3 0.04 -0.10 0.04 -0.04 1.64 1.59 3i68A1 LEU 512 HG 0.04 -0.02 -0.20 -0.04 1.64 1.43 3i68A1 LEU 512 HD13 0.04 0.02 0.00 -0.04 0.93 0.95 3i68A1 LEU 512 HD23 0.03 0.02 -0.03 -0.04 0.89 0.87 3i68A1 ASP 513 H 0.07 -0.03 -0.20 -0.55 8.40 7.69 3i68A1 ASP 513 HA 0.06 0.10 0.43 -0.75 4.63 4.47 3i68A1 ASP 513 HB2 0.10 0.12 0.18 -0.04 2.71 3.07 3i68A1 ASP 513 HB3 0.10 0.08 0.04 -0.04 2.70 2.88 3i68A1 ALA 514 H 0.11 0.40 -0.33 -0.55 8.40 8.03 3i68A1 ALA 514 HA 0.11 -0.01 0.30 -0.75 4.34 3.99 3i68A1 ALA 514 HB3 0.27 0.05 0.01 -0.04 1.41 1.70 3i68A1 LEU 515 H 0.06 0.51 -0.08 -0.55 8.37 8.31 3i68A1 LEU 515 HA -0.03 0.07 0.39 -0.75 4.35 4.02 3i68A1 LEU 515 HB2 0.04 0.03 0.07 -0.04 1.64 1.74 3i68A1 LEU 515 HB3 0.04 0.02 0.09 -0.04 1.64 1.74 3i68A1 LEU 515 HG 0.02 -0.02 -0.14 -0.04 1.64 1.46 3i68A1 LEU 515 HD13 -0.13 0.00 0.01 -0.04 0.93 0.77 3i68A1 LEU 515 HD23 0.11 0.00 -0.11 -0.04 0.89 0.85 3i68A1 GLU 516 H 0.03 0.58 -0.16 -0.55 8.60 8.50 3i68A1 GLU 516 HA 0.00 0.05 0.47 -0.75 4.29 4.07 3i68A1 GLU 516 HB2 0.03 0.09 0.14 -0.04 2.09 2.31 3i68A1 GLU 516 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 3i68A1 GLU 516 HG2 0.02 0.00 0.00 -0.04 2.34 2.33 3i68A1 GLU 516 HG3 0.03 0.19 0.03 -0.04 2.34 2.55 3i68A1 LYS 517 H 0.01 0.46 -0.19 -0.55 8.42 8.15 3i68A1 LYS 517 HA -0.03 0.00 0.40 -0.75 4.32 3.93 3i68A1 LYS 517 HB2 -0.02 0.20 0.09 -0.04 1.87 2.09 3i68A1 LYS 517 HB3 -0.05 -0.06 -0.00 -0.04 1.79 1.63 3i68A1 LYS 517 HG2 0.03 0.24 0.05 -0.04 1.46 1.73 3i68A1 LYS 517 HG3 0.03 -0.12 -0.10 -0.04 1.46 1.22 3i68A1 LYS 517 HD2 -0.00 -0.03 -0.09 -0.04 1.69 1.52 3i68A1 LYS 517 HD3 0.00 0.00 -0.06 -0.04 1.68 1.58 3i68A1 LYS 517 HE2 0.04 -0.03 -0.11 -0.04 2.99 2.86 3i68A1 LYS 517 HE3 0.04 -0.14 -0.22 -0.04 2.99 2.64 3i68A1 ILE 518 H -0.06 0.42 -0.23 -0.55 8.25 7.82 3i68A1 ILE 518 HA -0.15 0.19 0.47 -0.75 4.18 3.94 3i68A1 ILE 518 HB -0.11 -0.02 0.14 -0.04 1.89 1.86 3i68A1 ILE 518 HG12 -0.17 0.15 -0.12 -0.04 1.49 1.32 3i68A1 ILE 518 HG13 -0.13 -0.12 -0.16 -0.04 1.21 0.75 3i68A1 ILE 518 HG23 -0.18 0.04 -0.27 -0.04 0.93 0.49 3i68A1 ILE 518 HD13 -0.14 -0.03 -0.22 -0.04 0.88 0.45 3i68A1 GLU 519 H -0.07 0.77 0.05 -0.55 8.60 8.81 3i68A1 GLU 519 HA -0.06 0.23 0.64 -0.75 4.29 4.35 3i68A1 GLU 519 HB2 -0.01 0.06 0.15 -0.04 2.09 2.26 3i68A1 GLU 519 HB3 0.02 -0.13 0.09 -0.04 1.99 1.93 3i68A1 GLU 519 HG2 0.01 0.07 0.10 -0.04 2.34 2.48 3i68A1 GLU 519 HG3 -0.08 0.02 0.08 -0.04 2.34 2.31 3i68A1 ALA 520 H -0.06 0.39 -0.41 -0.55 8.40 7.77 3i68A1 ALA 520 HA 0.05 0.05 0.65 -0.75 4.34 4.35 3i68A1 ALA 520 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 3i68A1 GLY 521 H -0.23 0.31 -0.23 -0.55 8.43 7.73 3i68A1 GLY 521 HA2 -0.86 0.00 0.24 -0.51 4.01 2.88 3i68A1 GLY 521 HA3 -1.18 0.18 0.91 -0.51 4.01 3.41 3i68A1 ALA 522 H -0.23 0.32 0.26 -0.55 8.40 8.21 3i68A1 ALA 522 HA -0.22 0.09 0.75 -0.75 4.34 4.20 3i68A1 ALA 522 HB3 -0.15 -0.02 -0.10 -0.04 1.41 1.09 3i68A1 SER 523 H -0.22 0.52 0.39 -0.55 8.46 8.60 3i68A1 SER 523 HA -0.18 0.15 0.75 -0.75 4.49 4.45 3i68A1 SER 523 HB2 -0.24 -0.03 0.07 -0.04 3.95 3.71 3i68A1 SER 523 HB3 -0.17 0.02 0.10 -0.04 3.93 3.83 3i68A1 VAL 524 H -0.25 0.24 0.21 -0.55 8.24 7.88 3i68A1 VAL 524 HA -0.33 0.22 0.75 -0.75 4.13 4.02 3i68A1 VAL 524 HB -0.46 -0.10 -0.16 -0.04 2.12 1.35 3i68A1 VAL 524 HG13 -0.68 0.02 -0.11 -0.04 0.97 0.16 3i68A1 VAL 524 HG23 -0.82 0.04 -0.42 -0.04 0.95 -0.29 3i68A1 CYS 525 H -0.16 0.78 0.30 -0.55 8.50 8.88 3i68A1 CYS 525 HA -0.02 0.13 0.98 -0.75 4.58 4.91 3i68A1 CYS 525 HB2 -0.13 0.11 0.05 -0.04 2.97 2.97 3i68A1 CYS 525 HB3 0.17 -0.08 -0.10 -0.04 2.97 2.91 3i68A1 GLN 526 H 0.04 0.70 0.27 -0.55 8.47 8.94 3i68A1 GLN 526 HA -0.07 0.26 0.91 -0.75 4.36 4.71 3i68A1 GLN 526 HB2 0.03 0.11 0.00 -0.04 2.15 2.25 3i68A1 GLN 526 HB3 -0.03 -0.13 -0.19 -0.04 2.02 1.62 3i68A1 GLN 526 HG2 -0.19 -0.00 -0.46 -0.04 2.40 1.70 3i68A1 GLN 526 HG3 0.16 0.03 -0.46 -0.04 2.39 2.09 3i68A1 GLN 526 HE21 0.29 -0.05 -0.23 -0.04 6.97 6.94 3i68A1 GLN 526 HE22 0.35 0.06 -0.32 -0.04 7.69 7.73 3i68A1 LEU 527 H -0.13 0.75 0.36 -0.55 8.37 8.81 3i68A1 LEU 527 HA -0.03 0.06 0.99 -0.75 4.35 4.62 3i68A1 LEU 527 HB2 -0.07 0.09 0.05 -0.04 1.64 1.66 3i68A1 LEU 527 HB3 -0.05 -0.17 0.02 -0.04 1.64 1.40 3i68A1 LEU 527 HG 0.22 0.12 -0.15 -0.04 1.64 1.79 3i68A1 LEU 527 HD13 -0.01 0.00 -0.20 -0.04 0.93 0.68 3i68A1 LEU 527 HD23 0.03 0.05 -0.31 -0.04 0.89 0.62 3i68A1 TYR 528 H 0.02 -0.06 0.18 -0.55 8.29 7.87 3i68A1 TYR 528 HA -0.05 0.26 0.48 -0.75 4.56 4.50 3i68A1 TYR 528 HB2 0.00 0.09 -0.08 -0.04 3.06 3.04 3i68A1 TYR 528 HB3 0.02 -0.17 0.13 -0.04 2.98 2.92 3i68A1 TYR 528 HD2 0.10 0.01 -0.41 -0.04 7.15 6.81 3i68A1 TYR 528 HE2 0.01 -0.00 -0.32 -0.04 6.85 6.50 3i68A1 SER 529 H 0.14 0.08 0.20 -0.55 8.46 8.33 3i68A1 SER 529 HA 0.26 0.15 0.36 -0.75 4.49 4.51 3i68A1 SER 529 HB2 0.02 -0.08 0.14 -0.04 3.95 4.00 3i68A1 SER 529 HB3 0.56 0.15 -0.03 -0.04 3.93 4.57 3i68A1 CYS 530 H -0.29 0.01 -0.09 -0.55 8.50 7.59 3i68A1 CYS 530 HA 0.12 0.07 0.44 -0.75 4.58 4.46 3i68A1 CYS 530 HB2 -0.54 0.23 0.21 -0.04 2.97 2.83 3i68A1 CYS 530 HB3 -0.12 -0.06 0.01 -0.04 2.97 2.77 3i68A1 LEU 531 H 0.03 0.19 -0.44 -0.55 8.37 7.60 3i68A1 LEU 531 HA 0.06 0.14 0.45 -0.75 4.35 4.25 3i68A1 LEU 531 HB2 0.01 0.13 0.01 -0.04 1.64 1.75 3i68A1 LEU 531 HB3 0.09 0.03 -0.11 -0.04 1.64 1.62 3i68A1 LEU 531 HG 0.03 -0.10 -0.13 -0.04 1.64 1.40 3i68A1 LEU 531 HD13 -0.77 0.01 -0.11 -0.04 0.93 0.01 3i68A1 LEU 531 HD23 0.09 0.06 -0.09 -0.04 0.89 0.91 3i68A1 VAL 532 H 0.11 0.20 -0.25 -0.55 8.24 7.75 3i68A1 VAL 532 HA -0.05 0.09 0.43 -0.75 4.13 3.85 3i68A1 VAL 532 HB -0.19 0.04 0.15 -0.04 2.12 2.08 3i68A1 VAL 532 HG13 -0.66 -0.00 -0.17 -0.04 0.97 0.09 3i68A1 VAL 532 HG23 0.11 0.00 -0.05 -0.04 0.95 0.97 3i68A1 PHE 533 H 0.20 0.33 -0.06 -0.55 8.34 8.25 3i68A1 PHE 533 HA 0.09 0.18 0.61 -0.75 4.62 4.75 3i68A1 PHE 533 HB2 0.32 -0.03 0.04 -0.04 3.15 3.44 3i68A1 PHE 533 HB3 0.10 0.04 0.01 -0.04 3.06 3.16 3i68A1 PHE 533 HD2 0.24 0.06 -0.07 -0.04 7.28 7.46 3i68A1 PHE 533 HE2 0.15 -0.08 -0.30 -0.04 7.38 7.10 3i68A1 PHE 533 HZ 0.14 0.11 -0.20 -0.04 7.32 7.32 3i68A1 ASN 534 H 0.24 0.50 0.04 -0.55 8.53 8.77 3i68A1 ASN 534 HA 0.14 0.19 0.87 -0.75 4.76 5.21 3i68A1 ASN 534 HB2 0.16 0.14 0.08 -0.04 2.88 3.22 3i68A1 ASN 534 HB3 0.11 -0.06 0.03 -0.04 2.79 2.83 3i68A1 ASN 534 HD21 0.21 -0.06 -0.03 -0.04 7.03 7.12 3i68A1 ASN 534 HD22 0.15 0.05 0.00 -0.04 7.74 7.90 3i68A1 GLY 535 H 0.08 0.19 -0.14 -0.55 8.43 8.02 3i68A1 GLY 535 HA2 -0.02 0.23 0.28 -0.51 4.01 3.99 3i68A1 GLY 535 HA3 0.04 0.02 0.28 -0.51 4.01 3.85 3i68A1 MET 536 H 0.09 0.19 0.14 -0.55 8.47 8.35 3i68A1 MET 536 HA 0.10 0.10 0.21 -0.75 4.52 4.18 3i68A1 MET 536 HB2 0.32 0.01 0.10 -0.04 2.15 2.53 3i68A1 MET 536 HB3 0.11 0.07 0.09 -0.04 2.03 2.26 3i68A1 MET 536 HG2 0.05 -0.05 0.04 -0.04 2.63 2.63 3i68A1 MET 536 HG3 0.08 0.02 0.05 -0.04 2.56 2.67 3i68A1 MET 536 HE3 -0.20 0.00 -0.03 -0.04 2.10 1.83 3i68A1 LYS 537 H 0.15 0.20 -0.41 -0.55 8.42 7.80 3i68A1 LYS 537 HA -0.04 0.17 0.53 -0.75 4.32 4.22 3i68A1 LYS 537 HB2 -0.05 -0.04 0.10 -0.04 1.87 1.83 3i68A1 LYS 537 HB3 0.08 -0.03 0.01 -0.04 1.79 1.82 3i68A1 LYS 537 HG2 0.08 0.21 -0.08 -0.04 1.46 1.63 3i68A1 LYS 537 HG3 0.03 -0.05 -0.23 -0.04 1.46 1.17 3i68A1 LYS 537 HD2 0.07 -0.06 -0.02 -0.04 1.69 1.64 3i68A1 LYS 537 HD3 0.10 0.01 -0.01 -0.04 1.68 1.75 3i68A1 LYS 537 HE2 0.04 -0.06 -0.03 -0.04 2.99 2.91 3i68A1 LYS 537 HE3 0.06 -0.01 -0.01 -0.04 2.99 3.00 3i68A1 SER 538 H 0.05 0.48 -0.38 -0.55 8.46 8.06 3i68A1 SER 538 HA -0.02 0.02 0.15 -0.75 4.49 3.88 3i68A1 SER 538 HB2 0.08 0.05 -0.05 -0.04 3.95 3.99 3i68A1 SER 538 HB3 0.02 -0.08 -0.19 -0.04 3.93 3.64 3i68A1 ALA 539 H -0.25 0.23 -0.26 -0.55 8.40 7.58 3i68A1 ALA 539 HA -0.51 0.00 0.27 -0.75 4.34 3.35 3i68A1 ALA 539 HB3 -1.07 0.13 -0.22 -0.04 1.41 0.21 3i68A1 VAL 540 H -0.19 0.16 -0.13 -0.55 8.24 7.53 3i68A1 VAL 540 HA -0.15 0.12 0.43 -0.75 4.13 3.78 3i68A1 VAL 540 HB -0.25 -0.05 0.13 -0.04 2.12 1.90 3i68A1 VAL 540 HG13 -0.23 -0.01 -0.04 -0.04 0.97 0.66 3i68A1 VAL 540 HG23 -0.20 0.04 0.05 -0.04 0.95 0.81 3i68A1 GLN 541 H -0.13 0.69 -0.13 -0.55 8.47 8.35 3i68A1 GLN 541 HA -0.08 0.02 0.37 -0.75 4.36 3.91 3i68A1 GLN 541 HB2 -0.03 0.01 0.07 -0.04 2.15 2.15 3i68A1 GLN 541 HB3 -0.06 0.09 0.06 -0.04 2.02 2.06 3i68A1 GLN 541 HG2 -0.04 -0.08 -0.16 -0.04 2.40 2.09 3i68A1 GLN 541 HG3 -0.01 -0.02 0.03 -0.04 2.39 2.34 3i68A1 GLN 541 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 3i68A1 GLN 541 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.58 3i68A1 ILE 542 H -0.22 0.62 -0.10 -0.55 8.25 8.00 3i68A1 ILE 542 HA -0.15 -0.13 0.33 -0.75 4.18 3.47 3i68A1 ILE 542 HB -0.29 0.14 0.02 -0.04 1.89 1.72 3i68A1 ILE 542 HG12 -0.41 0.01 -0.24 -0.04 1.49 0.81 3i68A1 ILE 542 HG13 -0.13 -0.26 -0.42 -0.04 1.21 0.36 3i68A1 ILE 542 HG23 -1.12 0.02 -0.14 -0.04 0.93 -0.35 3i68A1 ILE 542 HD13 -0.18 0.05 -0.48 -0.04 0.88 0.23 3i68A1 LYS 543 H -0.20 0.55 -0.31 -0.55 8.42 7.90 3i68A1 LYS 543 HA 0.20 0.01 0.45 -0.75 4.32 4.23 3i68A1 LYS 543 HB2 -0.05 0.19 0.17 -0.04 1.87 2.13 3i68A1 LYS 543 HB3 0.05 -0.06 -0.00 -0.04 1.79 1.74 3i68A1 LYS 543 HG2 0.33 -0.10 0.04 -0.04 1.46 1.69 3i68A1 LYS 543 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 3i68A1 LYS 543 HD2 0.06 -0.07 -0.00 -0.04 1.69 1.63 3i68A1 LYS 543 HD3 0.10 0.03 0.02 -0.04 1.68 1.78 3i68A1 LYS 543 HE2 -0.13 -0.03 -0.24 -0.04 2.99 2.55 3i68A1 LYS 543 HE3 -0.05 -0.05 -0.04 -0.04 2.99 2.80 3i68A1 ARG 544 H -0.08 0.53 -0.01 -0.55 8.46 8.34 3i68A1 ARG 544 HA -0.01 0.03 0.52 -0.75 4.34 4.13 3i68A1 ARG 544 HB2 -0.14 0.08 0.22 -0.04 1.90 2.02 3i68A1 ARG 544 HB3 -0.27 -0.06 0.03 -0.04 1.80 1.45 3i68A1 ARG 544 HG2 -0.07 -0.03 0.06 -0.04 1.67 1.59 3i68A1 ARG 544 HG3 -0.10 0.17 0.14 -0.04 1.67 1.85 3i68A1 ARG 544 HD2 -0.14 -0.02 -0.07 -0.04 3.22 2.94 3i68A1 ARG 544 HD3 -0.15 -0.06 -0.00 -0.04 3.22 2.97 3i68A1 GLU 545 H -0.10 0.69 -0.01 -0.55 8.60 8.64 3i68A1 GLU 545 HA -0.11 0.03 0.41 -0.75 4.29 3.86 3i68A1 GLU 545 HB2 -0.04 0.12 0.20 -0.04 2.09 2.33 3i68A1 GLU 545 HB3 -0.00 -0.22 0.09 -0.04 1.99 1.82 3i68A1 GLU 545 HG2 -0.05 0.01 0.07 -0.04 2.34 2.33 3i68A1 GLU 545 HG3 -0.08 0.19 0.10 -0.04 2.34 2.51 3i68A1 LEU 546 H 0.06 0.54 -0.24 -0.55 8.37 8.18 3i68A1 LEU 546 HA 0.10 -0.02 0.45 -0.75 4.35 4.12 3i68A1 LEU 546 HB2 0.22 -0.07 0.14 -0.04 1.64 1.89 3i68A1 LEU 546 HB3 0.22 0.13 0.17 -0.04 1.64 2.13 3i68A1 LEU 546 HG 0.08 0.01 -0.22 -0.04 1.64 1.47 3i68A1 LEU 546 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 3i68A1 LEU 546 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 3i68A1 ASN 547 H 0.12 0.64 -0.00 -0.55 8.53 8.74 3i68A1 ASN 547 HA 0.11 0.03 0.44 -0.75 4.76 4.59 3i68A1 ASN 547 HB2 0.20 0.12 0.24 -0.04 2.88 3.40 3i68A1 ASN 547 HB3 0.13 -0.04 0.01 -0.04 2.79 2.85 3i68A1 ASN 547 HD21 0.07 -0.11 0.03 -0.04 7.03 6.98 3i68A1 ASN 547 HD22 0.08 -0.00 0.01 -0.04 7.74 7.79 3i68A1 HIS 548 H 0.31 0.57 -0.13 -0.55 8.41 8.62 3i68A1 HIS 548 HA 0.05 0.04 0.43 -0.75 4.63 4.40 3i68A1 HIS 548 HB2 0.04 0.08 0.13 -0.04 3.26 3.47 3i68A1 HIS 548 HB3 0.04 -0.04 0.02 -0.04 3.20 3.18 3i68A1 HIS 548 HD2 0.01 -0.03 -0.01 -0.04 6.97 6.90 3i68A1 HIS 548 HE1 -0.03 -0.01 0.00 -0.04 7.75 7.66 3i68A1 LEU 549 H 0.16 0.42 -0.20 -0.55 8.37 8.22 3i68A1 LEU 549 HA 0.13 0.02 0.43 -0.75 4.35 4.18 3i68A1 LEU 549 HB2 0.10 0.14 0.12 -0.04 1.64 1.96 3i68A1 LEU 549 HB3 0.10 0.08 0.01 -0.04 1.64 1.80 3i68A1 LEU 549 HG 0.09 0.06 -0.08 -0.04 1.64 1.67 3i68A1 LEU 549 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 3i68A1 LEU 549 HD23 0.07 -0.04 -0.20 -0.04 0.89 0.67 3i68A1 LEU 550 H 0.13 0.67 -0.12 -0.55 8.37 8.51 3i68A1 LEU 550 HA 0.20 0.01 0.42 -0.75 4.35 4.22 3i68A1 LEU 550 HB2 0.11 0.08 0.09 -0.04 1.64 1.88 3i68A1 LEU 550 HB3 0.11 0.04 -0.17 -0.04 1.64 1.57 3i68A1 LEU 550 HG 0.04 0.02 -0.04 -0.04 1.64 1.62 3i68A1 LEU 550 HD13 0.03 -0.02 -0.16 -0.04 0.93 0.74 3i68A1 LEU 550 HD23 -0.10 0.00 -0.09 -0.04 0.89 0.67 3i68A1 TYR 551 H 0.21 0.36 -0.32 -0.55 8.29 7.98 3i68A1 TYR 551 HA -0.01 0.16 0.49 -0.75 4.56 4.43 3i68A1 TYR 551 HB2 -0.05 0.04 0.11 -0.04 3.06 3.11 3i68A1 TYR 551 HB3 -0.03 0.10 0.20 -0.04 2.98 3.22 3i68A1 TYR 551 HD2 -0.07 0.04 -0.04 -0.04 7.15 7.03 3i68A1 TYR 551 HE2 -0.05 -0.02 -0.03 -0.04 6.85 6.70 3i68A1 GLN 552 H 0.18 0.54 -0.02 -0.55 8.47 8.62 3i68A1 GLN 552 HA -0.08 0.04 0.39 -0.75 4.36 3.95 3i68A1 GLN 552 HB2 0.10 0.04 0.12 -0.04 2.15 2.36 3i68A1 GLN 552 HB3 0.05 -0.06 0.19 -0.04 2.02 2.16 3i68A1 GLN 552 HG2 0.13 -0.05 0.04 -0.04 2.40 2.47 3i68A1 GLN 552 HG3 0.31 -0.02 0.05 -0.04 2.39 2.69 3i68A1 GLN 552 HE21 0.15 -0.09 -0.02 -0.04 6.97 6.97 3i68A1 GLN 552 HE22 0.10 -0.01 0.02 -0.04 7.69 7.76 3i68A1 ARG 553 H -0.01 0.21 -1.06 -0.55 8.46 7.05 3i68A1 ARG 553 HA -0.07 0.14 0.78 -0.75 4.34 4.44 3i68A1 ARG 553 HB2 0.20 0.06 0.03 -0.04 1.90 2.16 3i68A1 ARG 553 HB3 -0.03 -0.06 0.16 -0.04 1.80 1.83 3i68A1 ARG 553 HG2 0.08 0.04 -0.35 -0.04 1.67 1.40 3i68A1 ARG 553 HG3 0.15 -0.09 -0.06 -0.04 1.67 1.62 3i68A1 ARG 553 HD2 0.04 -0.05 0.03 -0.04 3.22 3.20 3i68A1 ARG 553 HD3 0.01 0.13 0.09 -0.04 3.22 3.41 3i68A1 GLY 554 H -0.17 0.46 0.01 -0.55 8.43 8.18 3i68A1 GLY 554 HA2 -0.18 0.00 0.33 -0.51 4.01 3.65 3i68A1 GLY 554 HA3 -0.20 0.03 0.34 -0.51 4.01 3.67 3i68A1 TYR 555 H -0.08 0.14 -0.46 -0.55 8.29 7.34 3i68A1 TYR 555 HA 0.03 -0.03 0.46 -0.75 4.56 4.27 3i68A1 TYR 555 HB2 0.01 0.10 0.07 -0.04 3.06 3.19 3i68A1 TYR 555 HB3 0.03 0.07 -0.02 -0.04 2.98 3.02 3i68A1 TYR 555 HD2 0.02 -0.03 -0.07 -0.04 7.15 7.03 3i68A1 TYR 555 HE2 0.01 0.03 -0.06 -0.04 6.85 6.78 3i68A1 TYR 556 H 0.26 0.08 0.23 -0.55 8.29 8.31 3i68A1 TYR 556 HA -0.04 0.11 0.56 -0.75 4.56 4.44 3i68A1 TYR 556 HB2 0.00 0.04 0.12 -0.04 3.06 3.18 3i68A1 TYR 556 HB3 0.05 -0.04 0.17 -0.04 2.98 3.12 3i68A1 TYR 556 HD2 0.03 -0.01 -0.04 -0.04 7.15 7.09 3i68A1 TYR 556 HE2 0.12 -0.01 -0.03 -0.04 6.85 6.89 3i68A1 ASN 557 H 0.19 0.09 0.07 -0.55 8.53 8.34 3i68A1 ASN 557 HA 0.01 0.23 0.49 -0.75 4.76 4.74 3i68A1 ASN 557 HB2 0.05 0.09 0.26 -0.04 2.88 3.24 3i68A1 ASN 557 HB3 -0.08 0.09 -0.01 -0.04 2.79 2.76 3i68A1 ASN 557 HD21 0.19 0.02 -0.05 -0.04 7.03 7.15 3i68A1 ASN 557 HD22 0.17 0.08 -0.02 -0.04 7.74 7.94 3i68A1 LEU 558 H 0.01 0.68 0.32 -0.55 8.37 8.83 3i68A1 LEU 558 HA -0.10 0.04 0.43 -0.75 4.35 3.96 3i68A1 LEU 558 HB2 -0.04 -0.03 0.20 -0.04 1.64 1.73 3i68A1 LEU 558 HB3 -0.05 0.18 0.11 -0.04 1.64 1.84 3i68A1 LEU 558 HG -0.13 -0.09 0.00 -0.04 1.64 1.38 3i68A1 LEU 558 HD13 -0.14 0.03 -0.03 -0.04 0.93 0.75 3i68A1 LEU 558 HD23 -0.12 0.04 -0.22 -0.04 0.89 0.54 3i68A1 LYS 559 H -0.00 0.16 -0.05 -0.55 8.42 7.97 3i68A1 LYS 559 HA -0.05 0.11 0.37 -0.75 4.32 4.00 3i68A1 LYS 559 HB2 0.04 -0.04 0.01 -0.04 1.87 1.83 3i68A1 LYS 559 HB3 0.00 0.05 0.06 -0.04 1.79 1.86 3i68A1 LYS 559 HG2 -0.03 0.01 0.07 -0.04 1.46 1.48 3i68A1 LYS 559 HG3 -0.00 0.04 0.07 -0.04 1.46 1.53 3i68A1 LYS 559 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.61 3i68A1 LYS 559 HD3 -0.00 0.00 -0.04 -0.04 1.68 1.61 3i68A1 LYS 559 HE2 -0.01 0.15 -0.31 -0.04 2.99 2.79 3i68A1 LYS 559 HE3 0.01 -0.01 -0.14 -0.04 2.99 2.82 3i68A1 GLU 560 H 0.05 0.07 -0.49 -0.55 8.60 7.67 3i68A1 GLU 560 HA 0.08 0.09 0.43 -0.75 4.29 4.13 3i68A1 GLU 560 HB2 0.18 -0.12 0.10 -0.04 2.09 2.21 3i68A1 GLU 560 HB3 0.21 0.16 0.09 -0.04 1.99 2.42 3i68A1 GLU 560 HG2 0.37 0.07 -0.06 -0.04 2.34 2.67 3i68A1 GLU 560 HG3 0.15 0.03 0.09 -0.04 2.34 2.57 3i68A1 ALA 561 H -0.20 0.46 -0.28 -0.55 8.40 7.83 3i68A1 ALA 561 HA -0.32 0.08 0.47 -0.75 4.34 3.82 3i68A1 ALA 561 HB3 -0.86 -0.00 0.06 -0.04 1.41 0.57 3i68A1 ILE 562 H -0.10 0.25 -0.27 -0.55 8.25 7.57 3i68A1 ILE 562 HA -0.15 0.16 0.34 -0.75 4.18 3.78 3i68A1 ILE 562 HB -0.06 0.07 0.12 -0.04 1.89 1.98 3i68A1 ILE 562 HG12 -0.15 0.15 0.04 -0.04 1.49 1.49 3i68A1 ILE 562 HG13 -0.11 0.01 0.07 -0.04 1.21 1.13 3i68A1 ILE 562 HG23 -0.15 -0.01 -0.28 -0.04 0.93 0.44 3i68A1 ILE 562 HD13 -0.09 -0.02 0.06 -0.04 0.88 0.79 3i68A1 GLY 563 H -0.17 0.42 0.33 -0.55 8.43 8.46 3i68A1 GLY 563 HA2 -0.13 -0.01 0.07 -0.51 4.01 3.44 3i68A1 GLY 563 HA3 0.09 0.07 0.34 -0.51 4.01 4.00 3i68A1 ARG 564 H 0.03 0.38 -0.26 -0.55 8.46 8.05 3i68A1 ARG 564 HA 0.12 0.11 0.22 -0.75 4.34 4.03 3i68A1 ARG 564 HB2 0.13 0.16 -0.01 -0.04 1.90 2.14 3i68A1 ARG 564 HB3 0.13 -0.00 0.10 -0.04 1.80 1.98 3i68A1 ARG 564 HG2 0.27 -0.04 -0.01 -0.04 1.67 1.86 3i68A1 ARG 564 HG3 0.14 -0.06 -0.11 -0.04 1.67 1.60 3i68A1 ARG 564 HD2 0.09 0.05 0.10 -0.04 3.22 3.43 3i68A1 ARG 564 HD3 0.12 0.05 0.03 -0.04 3.22 3.37 3i68A1 LYS 565 H 0.09 0.38 -0.09 -0.55 8.42 8.25 3i68A1 LYS 565 HA 0.03 -0.00 0.43 -0.75 4.32 4.03 3i68A1 LYS 565 HB2 0.01 -0.11 -0.02 -0.04 1.87 1.71 3i68A1 LYS 565 HB3 -0.01 0.24 -0.13 -0.04 1.79 1.84 3i68A1 LYS 565 HG2 -0.08 -0.07 -0.09 -0.04 1.46 1.18 3i68A1 LYS 565 HG3 -0.14 0.00 -0.18 -0.04 1.46 1.09 3i68A1 LYS 565 HD2 -0.02 0.03 0.09 -0.04 1.69 1.74 3i68A1 LYS 565 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 3i68A1 LYS 565 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.91 3i68A1 LYS 565 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.86 3i68A1 HIS 566 H 0.30 0.42 -0.35 -0.55 8.41 8.23 3i68A1 HIS 566 HA 0.04 0.03 0.38 -0.75 4.63 4.32 3i68A1 HIS 566 HB2 0.11 0.26 0.10 -0.04 3.26 3.70 3i68A1 HIS 566 HB3 0.05 -0.07 0.06 -0.04 3.20 3.19 3i68A1 HIS 566 HD2 0.11 0.13 -0.00 -0.04 6.97 7.16 3i68A1 HIS 566 HE1 0.06 0.04 0.10 -0.04 7.75 7.91