============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 14 1.000 29.628 66.397 37.484 -99.200 -91.000 TYR 15 0.840 28.614 65.602 32.717 -99.200 -91.000 TRP 19 1.040 31.214 61.727 34.881 -99.200 -91.000 TRP6 19 1.020 31.815 60.896 32.752 -99.200 -91.000 PHE 27 1.000 25.211 48.026 37.607 -99.200 -91.000 PHE 37 1.000 25.855 53.976 27.147 -99.200 -91.000 PHE 39 1.000 24.620 60.554 25.417 -99.200 -91.000 HIS 41 0.900 22.758 65.842 23.216 -99.200 -91.000 TYR 53 0.840 28.748 56.265 23.113 -99.200 -91.000 TYR 62 0.840 27.771 62.254 22.512 -99.200 -91.000 TYR 69 0.840 18.600 69.406 32.064 -99.200 -91.000 TYR 72 0.840 18.242 59.883 30.884 -99.200 -91.000 TYR 78 0.840 18.392 46.880 23.480 -99.200 -91.000 TRP 87 1.040 15.630 41.813 26.010 -99.200 -91.000 TRP6 87 1.020 14.886 39.746 26.886 -99.200 -91.000 PHE 94 1.000 11.930 46.183 41.675 -99.200 -91.000 HIS 108 0.900 8.145 69.162 49.230 -99.200 -91.000 PHE 138 1.000 15.142 39.096 42.165 -99.200 -91.000 HIS 142 0.900 25.205 46.245 41.242 -99.200 -91.000 TYR 145 0.840 20.085 60.704 45.693 -99.200 -91.000 TYR 150 0.840 17.819 56.474 47.552 -99.200 -91.000 HIS 151 0.900 16.883 55.289 38.840 -99.200 -91.000 TRP 158 1.040 16.503 34.742 39.312 -99.200 -91.000 TRP6 158 1.020 14.223 35.185 39.774 -99.200 -91.000 PHE 173 1.000 6.756 38.879 47.385 -99.200 -91.000 PHE 185 1.000 -5.662 43.951 52.359 -99.200 -91.000 TRP 195 1.040 -1.426 35.593 53.813 -99.200 -91.000 TRP6 195 1.020 -1.655 37.900 53.355 -99.200 -91.000 PHE 196 1.000 -3.998 39.932 57.177 -99.200 -91.000 HIS 200 0.900 11.391 34.418 56.278 -99.200 -91.000 TYR 202 0.840 1.533 40.379 49.128 -99.200 -91.000 PHE 206 1.000 -0.577 44.096 54.772 -99.200 -91.000 PHE 210 1.000 -0.611 48.675 58.833 -99.200 -91.000 TYR 212 0.840 6.824 55.232 53.743 -99.200 -91.000 PHE 213 1.000 -1.540 53.255 56.100 -99.200 -91.000 HIS 221 0.900 -4.004 61.392 54.337 -99.200 -91.000 TYR 243 0.840 7.684 50.474 62.568 -99.200 -91.000 PHE 246 1.000 0.350 43.703 61.323 -99.200 -91.000 PHE 255 1.000 -3.455 46.547 63.752 -99.200 -91.000 PHE 268 1.000 -4.273 45.062 57.903 -99.200 -91.000 PHE 274 1.000 -1.757 56.679 51.155 -99.200 -91.000 TYR 278 0.840 4.695 53.733 49.548 -99.200 -91.000 PHE 279 1.000 8.530 50.187 44.935 -99.200 -91.000 HIS 298 0.900 17.903 64.838 38.383 -99.200 -91.000 TYR 307 0.840 27.239 50.911 43.163 -99.200 -91.000 PHE 318 1.000 23.559 58.086 49.026 -99.200 -91.000 PHE 321 1.000 19.970 66.822 50.628 -99.200 -91.000 HIS 323 0.900 27.409 59.791 52.390 -99.200 -91.000 PHE 328 1.000 28.283 71.885 40.187 -99.200 -91.000 TYR 337 0.840 20.958 68.829 55.580 -99.200 -91.000 PHE 340 1.000 15.671 70.150 55.946 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1v33A1 MET 1 HA 0.00 -0.06 0.13 -0.75 4.52 3.84 1v33A1 MET 1 HB2 0.00 0.18 -0.09 -0.04 2.15 2.19 1v33A1 MET 1 HB3 -0.01 -0.17 0.11 -0.04 2.03 1.92 1v33A1 MET 1 HG2 0.00 -0.02 0.05 -0.04 2.63 2.62 1v33A1 MET 1 HG3 0.01 -0.01 0.03 -0.04 2.56 2.54 1v33A1 MET 1 HE3 0.01 0.05 0.07 -0.04 2.10 2.19 1v33A1 LEU 2 H -0.01 0.06 0.08 -0.55 8.37 7.95 1v33A1 LEU 2 HA 0.02 0.04 0.35 -0.75 4.35 4.01 1v33A1 LEU 2 HB2 -0.07 0.00 0.07 -0.04 1.64 1.61 1v33A1 LEU 2 HB3 -0.06 -0.04 0.12 -0.04 1.64 1.62 1v33A1 LEU 2 HG 0.07 0.02 -0.15 -0.04 1.64 1.54 1v33A1 LEU 2 HD13 -0.02 -0.01 -0.00 -0.04 0.93 0.86 1v33A1 LEU 2 HD23 -0.63 -0.02 0.01 -0.04 0.89 0.21 1v33A1 LEU 3 H 0.01 0.07 -0.06 -0.55 8.37 7.85 1v33A1 LEU 3 HA 0.03 0.38 0.89 -0.75 4.35 4.89 1v33A1 LEU 3 HB2 0.00 -0.05 0.10 -0.04 1.64 1.65 1v33A1 LEU 3 HB3 -0.01 -0.01 0.03 -0.04 1.64 1.62 1v33A1 LEU 3 HG 0.16 -0.13 -0.32 -0.04 1.64 1.31 1v33A1 LEU 3 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.80 1v33A1 LEU 3 HD23 0.07 0.05 -0.08 -0.04 0.89 0.89 1v33A1 ARG 4 H -0.00 0.51 0.01 -0.55 8.46 8.43 1v33A1 ARG 4 HA 0.02 0.07 0.60 -0.75 4.34 4.27 1v33A1 ARG 4 HB2 0.03 -0.09 0.05 -0.04 1.90 1.84 1v33A1 ARG 4 HB3 0.02 0.11 -0.36 -0.04 1.80 1.52 1v33A1 ARG 4 HG2 0.02 0.09 -0.28 -0.04 1.67 1.46 1v33A1 ARG 4 HG3 0.03 -0.04 -0.48 -0.04 1.67 1.14 1v33A1 ARG 4 HD2 0.04 -0.03 -0.08 -0.04 3.22 3.12 1v33A1 ARG 4 HD3 0.03 0.14 -0.09 -0.04 3.22 3.25 1v33A1 GLU 5 H 0.04 0.05 0.12 -0.55 8.60 8.26 1v33A1 GLU 5 HA 0.05 0.22 0.55 -0.75 4.29 4.35 1v33A1 GLU 5 HB2 0.07 -0.01 0.15 -0.04 2.09 2.26 1v33A1 GLU 5 HB3 0.06 -0.07 0.08 -0.04 1.99 2.02 1v33A1 GLU 5 HG2 0.11 -0.09 -0.05 -0.04 2.34 2.27 1v33A1 GLU 5 HG3 0.11 0.21 -0.08 -0.04 2.34 2.54 1v33A1 VAL 6 H 0.00 0.61 0.35 -0.55 8.24 8.65 1v33A1 VAL 6 HA 0.08 0.11 0.72 -0.75 4.13 4.28 1v33A1 VAL 6 HB 0.07 -0.08 0.02 -0.04 2.12 2.09 1v33A1 VAL 6 HG13 0.07 0.04 -0.00 -0.04 0.97 1.04 1v33A1 VAL 6 HG23 -0.09 0.01 -0.05 -0.04 0.95 0.78 1v33A1 THR 7 H 0.02 0.09 0.16 -0.55 8.28 8.00 1v33A1 THR 7 HA 0.05 0.22 0.56 -0.75 4.39 4.47 1v33A1 THR 7 HB 0.03 0.16 0.12 -0.04 4.32 4.58 1v33A1 THR 7 HG23 -0.02 -0.07 -0.00 -0.04 1.22 1.08 1v33A1 ARG 8 H 0.04 0.20 0.20 -0.55 8.46 8.34 1v33A1 ARG 8 HA 0.05 0.20 0.42 -0.75 4.34 4.26 1v33A1 ARG 8 HB2 0.06 0.05 0.18 -0.04 1.90 2.14 1v33A1 ARG 8 HB3 0.03 -0.05 0.11 -0.04 1.80 1.85 1v33A1 ARG 8 HG2 0.03 -0.02 0.00 -0.04 1.67 1.65 1v33A1 ARG 8 HG3 0.06 0.12 0.10 -0.04 1.67 1.91 1v33A1 ARG 8 HD2 0.02 -0.05 -0.01 -0.04 3.22 3.14 1v33A1 ARG 8 HD3 0.02 0.07 -0.00 -0.04 3.22 3.27 1v33A1 GLU 9 H -0.00 0.07 -0.12 -0.55 8.60 8.00 1v33A1 GLU 9 HA -0.01 0.14 0.42 -0.75 4.29 4.08 1v33A1 GLU 9 HB2 -0.03 -0.02 0.03 -0.04 2.09 2.02 1v33A1 GLU 9 HB3 -0.02 0.06 0.02 -0.04 1.99 2.00 1v33A1 GLU 9 HG2 -0.00 0.06 0.03 -0.04 2.34 2.38 1v33A1 GLU 9 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 1v33A1 GLU 10 H -0.08 0.05 -0.28 -0.55 8.60 7.75 1v33A1 GLU 10 HA -0.31 0.06 0.44 -0.75 4.29 3.72 1v33A1 GLU 10 HB2 -0.15 0.08 0.12 -0.04 2.09 2.10 1v33A1 GLU 10 HB3 -0.73 0.03 -0.01 -0.04 1.99 1.24 1v33A1 GLU 10 HG2 -0.19 0.05 0.03 -0.04 2.34 2.20 1v33A1 GLU 10 HG3 -0.07 -0.09 0.05 -0.04 2.34 2.19 1v33A1 ARG 11 H -0.07 0.48 -0.25 -0.55 8.46 8.06 1v33A1 ARG 11 HA -0.06 -0.02 0.41 -0.75 4.34 3.91 1v33A1 ARG 11 HB2 0.04 0.08 0.17 -0.04 1.90 2.15 1v33A1 ARG 11 HB3 0.16 0.14 -0.08 -0.04 1.80 1.97 1v33A1 ARG 11 HG2 -0.06 -0.11 -0.05 -0.04 1.67 1.41 1v33A1 ARG 11 HG3 -0.03 0.04 -0.14 -0.04 1.67 1.51 1v33A1 ARG 11 HD2 0.12 0.20 -0.21 -0.04 3.22 3.29 1v33A1 ARG 11 HD3 -0.13 -0.09 -0.01 -0.04 3.22 2.95 1v33A1 LYS 12 H 0.01 0.57 -0.05 -0.55 8.42 8.39 1v33A1 LYS 12 HA 0.09 0.10 0.40 -0.75 4.32 4.16 1v33A1 LYS 12 HB2 -0.00 0.02 0.17 -0.04 1.87 2.01 1v33A1 LYS 12 HB3 0.01 -0.02 -0.01 -0.04 1.79 1.73 1v33A1 LYS 12 HG2 0.02 0.07 -0.02 -0.04 1.46 1.49 1v33A1 LYS 12 HG3 0.02 0.18 0.07 -0.04 1.46 1.69 1v33A1 LYS 12 HD2 0.00 -0.10 -0.04 -0.04 1.69 1.52 1v33A1 LYS 12 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1v33A1 LYS 12 HE2 -0.00 0.10 -0.04 -0.04 2.99 3.00 1v33A1 LYS 12 HE3 0.01 -0.05 -0.05 -0.04 2.99 2.86 1v33A1 ASN 13 H -0.05 0.52 -0.22 -0.55 8.53 8.23 1v33A1 ASN 13 HA -0.02 0.03 0.44 -0.75 4.76 4.46 1v33A1 ASN 13 HB2 -0.07 0.02 0.11 -0.04 2.88 2.90 1v33A1 ASN 13 HB3 -0.17 0.08 0.15 -0.04 2.79 2.81 1v33A1 ASN 13 HD21 0.01 -0.02 -0.09 -0.04 7.03 6.89 1v33A1 ASN 13 HD22 -0.11 0.01 -0.12 -0.04 7.74 7.48 1v33A1 PHE 14 H -0.04 0.62 -0.15 -0.55 8.34 8.22 1v33A1 PHE 14 HA -0.05 -0.06 0.44 -0.75 4.62 4.19 1v33A1 PHE 14 HB2 -0.25 0.00 0.11 -0.04 3.15 2.97 1v33A1 PHE 14 HB3 -0.35 0.17 0.21 -0.04 3.06 3.05 1v33A1 PHE 14 HD2 -0.70 0.01 -0.07 -0.04 7.28 6.48 1v33A1 PHE 14 HE2 -0.20 -0.03 -0.06 -0.04 7.38 7.05 1v33A1 PHE 14 HZ 0.17 0.18 -0.08 -0.04 7.32 7.55 1v33A1 TYR 15 H 0.09 0.80 -0.02 -0.55 8.29 8.61 1v33A1 TYR 15 HA 0.03 -0.04 0.46 -0.75 4.56 4.26 1v33A1 TYR 15 HB2 0.01 0.14 0.14 -0.04 3.06 3.31 1v33A1 TYR 15 HB3 -0.01 -0.02 0.02 -0.04 2.98 2.93 1v33A1 TYR 15 HD2 -0.19 0.05 -0.05 -0.04 7.15 6.91 1v33A1 TYR 15 HE2 -0.64 0.09 -0.08 -0.04 6.85 6.18 1v33A1 THR 16 H 0.05 0.29 -0.40 -0.55 8.28 7.68 1v33A1 THR 16 HA 0.08 0.11 0.74 -0.75 4.39 4.56 1v33A1 THR 16 HB 0.02 -0.02 0.19 -0.04 4.32 4.46 1v33A1 THR 16 HG23 0.01 -0.04 -0.08 -0.04 1.22 1.08 1v33A1 ASN 17 H -0.02 0.68 0.13 -0.55 8.53 8.77 1v33A1 ASN 17 HA -0.02 0.25 1.03 -0.75 4.76 5.26 1v33A1 ASN 17 HB2 -0.01 0.04 0.07 -0.04 2.88 2.94 1v33A1 ASN 17 HB3 -0.01 -0.06 0.13 -0.04 2.79 2.81 1v33A1 ASN 17 HD21 -0.00 -0.04 -0.01 -0.04 7.03 6.94 1v33A1 ASN 17 HD22 -0.01 0.01 0.07 -0.04 7.74 7.78 1v33A1 GLU 18 H -0.18 0.48 0.10 -0.55 8.60 8.44 1v33A1 GLU 18 HA -0.09 0.21 1.13 -0.75 4.29 4.78 1v33A1 GLU 18 HB2 -0.01 -0.06 -0.02 -0.04 2.09 1.96 1v33A1 GLU 18 HB3 -0.58 0.03 0.18 -0.04 1.99 1.57 1v33A1 GLU 18 HG2 -0.01 0.04 -0.08 -0.04 2.34 2.25 1v33A1 GLU 18 HG3 0.04 0.04 0.08 -0.04 2.34 2.46 1v33A1 TRP 19 H -0.56 0.64 0.20 -0.55 7.97 7.70 1v33A1 TRP 19 HA -0.39 -0.02 0.36 -0.75 4.62 3.81 1v33A1 TRP 19 HB2 -0.99 -0.04 -0.02 -0.04 3.23 2.13 1v33A1 TRP 19 HB3 -0.17 0.11 0.07 -0.04 3.23 3.20 1v33A1 TRP 19 HD1 0.16 0.17 -0.02 -0.04 7.22 7.49 1v33A1 TRP 19 HE1 0.15 0.01 -0.33 -0.04 10.20 9.98 1v33A1 TRP 19 HE3 0.11 0.17 -0.08 -0.04 7.59 7.75 1v33A1 TRP 19 HZ2 0.06 0.03 -0.13 -0.04 7.44 7.36 1v33A1 TRP 19 HZ3 0.00 0.03 0.01 -0.04 7.13 7.13 1v33A1 TRP 19 HH2 -0.01 -0.05 -0.10 -0.04 7.19 6.99 1v33A1 LYS 20 H -0.57 0.18 0.17 -0.55 8.42 7.64 1v33A1 LYS 20 HA -0.49 0.20 0.87 -0.75 4.32 4.14 1v33A1 LYS 20 HB2 -0.26 -0.00 0.16 -0.04 1.87 1.72 1v33A1 LYS 20 HB3 -0.27 -0.15 0.03 -0.04 1.79 1.36 1v33A1 LYS 20 HG2 -0.18 0.01 -0.03 -0.04 1.46 1.22 1v33A1 LYS 20 HG3 -0.18 0.31 -0.13 -0.04 1.46 1.42 1v33A1 LYS 20 HD2 -0.08 0.02 0.01 -0.04 1.69 1.60 1v33A1 LYS 20 HD3 -0.11 -0.08 -0.01 -0.04 1.68 1.44 1v33A1 LYS 20 HE2 -0.05 -0.03 -0.00 -0.04 2.99 2.87 1v33A1 LYS 20 HE3 -0.08 -0.04 -0.01 -0.04 2.99 2.81 1v33A1 VAL 21 H -0.67 0.24 0.11 -0.55 8.24 7.37 1v33A1 VAL 21 HA -1.05 0.14 0.35 -0.75 4.13 2.81 1v33A1 VAL 21 HB -0.22 0.01 0.04 -0.04 2.12 1.91 1v33A1 VAL 21 HG13 -0.49 0.03 0.03 -0.04 0.97 0.49 1v33A1 VAL 21 HG23 -0.21 0.00 -0.06 -0.04 0.95 0.64 1v33A1 LYS 22 H -0.29 0.06 -0.26 -0.55 8.42 7.37 1v33A1 LYS 22 HA -0.13 0.07 0.34 -0.75 4.32 3.85 1v33A1 LYS 22 HB2 -0.10 0.02 0.06 -0.04 1.87 1.81 1v33A1 LYS 22 HB3 -0.13 -0.04 0.06 -0.04 1.79 1.64 1v33A1 LYS 22 HG2 -0.18 -0.09 -0.09 -0.04 1.46 1.06 1v33A1 LYS 22 HG3 -0.11 0.09 -0.43 -0.04 1.46 0.97 1v33A1 LYS 22 HD2 -0.07 -0.00 -0.05 -0.04 1.69 1.53 1v33A1 LYS 22 HD3 -0.09 -0.02 -0.02 -0.04 1.68 1.51 1v33A1 LYS 22 HE2 -0.06 0.00 -0.03 -0.04 2.99 2.86 1v33A1 LYS 22 HE3 -0.09 0.01 -0.03 -0.04 2.99 2.84 1v33A1 ASP 23 H -0.26 0.37 -0.61 -0.55 8.40 7.35 1v33A1 ASP 23 HA -0.06 0.08 0.47 -0.75 4.63 4.36 1v33A1 ASP 23 HB2 -0.11 0.21 0.11 -0.04 2.71 2.88 1v33A1 ASP 23 HB3 0.05 -0.06 0.09 -0.04 2.70 2.74 1v33A1 ILE 24 H -0.07 0.40 -0.35 -0.55 8.25 7.68 1v33A1 ILE 24 HA 0.08 0.24 0.47 -0.75 4.18 4.21 1v33A1 ILE 24 HB 0.00 -0.00 0.09 -0.04 1.89 1.94 1v33A1 ILE 24 HG12 0.33 0.11 -0.02 -0.04 1.49 1.87 1v33A1 ILE 24 HG13 0.19 -0.01 0.06 -0.04 1.21 1.40 1v33A1 ILE 24 HG23 0.02 0.00 -0.10 -0.04 0.93 0.80 1v33A1 ILE 24 HD13 0.30 -0.03 -0.03 -0.04 0.88 1.08 1v33A1 PRO 25 HA -0.26 0.05 0.40 -0.51 4.44 4.13 1v33A1 PRO 25 HB2 -0.74 -0.08 0.04 -0.04 2.28 1.45 1v33A1 PRO 25 HB3 -0.29 -0.02 0.08 -0.04 2.02 1.76 1v33A1 PRO 25 HG2 0.08 0.02 0.08 -0.04 2.03 2.17 1v33A1 PRO 25 HG3 -0.09 0.08 0.10 -0.04 2.03 2.08 1v33A1 PRO 25 HD2 -0.11 0.06 0.20 -0.04 3.68 3.78 1v33A1 PRO 25 HD3 0.02 0.35 0.24 -0.04 3.65 4.22 1v33A1 ASP 26 H -0.15 0.18 0.17 -0.55 8.40 8.05 1v33A1 ASP 26 HA -0.08 0.11 0.44 -0.75 4.63 4.34 1v33A1 ASP 26 HB2 -0.05 0.09 0.14 -0.04 2.71 2.85 1v33A1 ASP 26 HB3 -0.01 -0.02 0.10 -0.04 2.70 2.73 1v33A1 PHE 27 H 0.04 0.10 -0.18 -0.55 8.34 7.74 1v33A1 PHE 27 HA -0.03 0.08 0.30 -0.75 4.62 4.21 1v33A1 PHE 27 HB2 -0.02 0.06 0.02 -0.04 3.15 3.16 1v33A1 PHE 27 HB3 -0.17 -0.03 0.03 -0.04 3.06 2.85 1v33A1 PHE 27 HD2 -0.33 -0.02 -0.17 -0.04 7.28 6.72 1v33A1 PHE 27 HE2 -0.03 0.02 -0.11 -0.04 7.38 7.22 1v33A1 PHE 27 HZ 0.03 0.02 -0.11 -0.04 7.32 7.23 1v33A1 ILE 28 H -0.64 0.21 -0.64 -0.55 8.25 6.63 1v33A1 ILE 28 HA -0.22 0.18 0.56 -0.75 4.18 3.95 1v33A1 ILE 28 HB -0.37 0.14 0.02 -0.04 1.89 1.63 1v33A1 ILE 28 HG12 -0.42 0.08 -0.11 -0.04 1.49 1.00 1v33A1 ILE 28 HG13 -1.91 -0.16 -0.17 -0.04 1.21 -1.07 1v33A1 ILE 28 HG23 -0.05 0.01 -0.22 -0.04 0.93 0.62 1v33A1 ILE 28 HD13 -0.27 0.01 -0.02 -0.04 0.88 0.56 1v33A1 VAL 29 H -0.15 0.50 0.01 -0.55 8.24 8.05 1v33A1 VAL 29 HA 0.02 0.01 0.31 -0.75 4.13 3.72 1v33A1 VAL 29 HB -0.05 -0.01 0.10 -0.04 2.12 2.12 1v33A1 VAL 29 HG13 -0.01 -0.03 -0.10 -0.04 0.97 0.79 1v33A1 VAL 29 HG23 -0.05 0.06 -0.09 -0.04 0.95 0.83 1v33A1 LYS 30 H -0.02 0.66 -0.19 -0.55 8.42 8.31 1v33A1 LYS 30 HA 0.01 -0.02 0.34 -0.75 4.32 3.90 1v33A1 LYS 30 HB2 0.03 0.11 0.00 -0.04 1.87 1.96 1v33A1 LYS 30 HB3 0.02 -0.03 -0.05 -0.04 1.79 1.70 1v33A1 LYS 30 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 1v33A1 LYS 30 HG3 0.00 -0.02 0.04 -0.04 1.46 1.45 1v33A1 LYS 30 HD2 0.03 -0.06 -0.07 -0.04 1.69 1.55 1v33A1 LYS 30 HD3 0.05 0.01 -0.22 -0.04 1.68 1.48 1v33A1 LYS 30 HE2 0.04 0.05 -0.05 -0.04 2.99 2.99 1v33A1 LYS 30 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1v33A1 THR 31 H 0.01 0.35 -0.51 -0.55 8.28 7.59 1v33A1 THR 31 HA 0.03 0.14 0.84 -0.75 4.39 4.64 1v33A1 THR 31 HB 0.01 -0.07 0.14 -0.04 4.32 4.35 1v33A1 THR 31 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 1v33A1 LEU 32 H 0.06 0.53 -0.39 -0.55 8.37 8.02 1v33A1 LEU 32 HA 0.21 0.06 0.33 -0.75 4.35 4.20 1v33A1 LEU 32 HB2 0.09 0.05 0.15 -0.04 1.64 1.89 1v33A1 LEU 32 HB3 0.08 -0.04 0.09 -0.04 1.64 1.73 1v33A1 LEU 32 HG 0.16 0.25 -0.35 -0.04 1.64 1.65 1v33A1 LEU 32 HD13 0.13 -0.02 -0.05 -0.04 0.93 0.95 1v33A1 LEU 32 HD23 0.04 -0.04 -0.38 -0.04 0.89 0.47 1v33A1 GLU 33 H 0.08 0.10 -0.18 -0.55 8.60 8.05 1v33A1 GLU 33 HA 0.11 0.19 0.46 -0.75 4.29 4.30 1v33A1 GLU 33 HB2 0.05 -0.01 0.07 -0.04 2.09 2.16 1v33A1 GLU 33 HB3 0.05 0.01 0.07 -0.04 1.99 2.08 1v33A1 GLU 33 HG2 0.06 -0.04 0.19 -0.04 2.34 2.52 1v33A1 GLU 33 HG3 0.05 0.01 0.12 -0.04 2.34 2.49 1v33A1 LEU 34 H 0.08 0.44 -0.37 -0.55 8.37 7.97 1v33A1 LEU 34 HA 0.08 0.35 0.84 -0.75 4.35 4.87 1v33A1 LEU 34 HB2 0.01 0.13 0.07 -0.04 1.64 1.81 1v33A1 LEU 34 HB3 0.00 -0.19 0.16 -0.04 1.64 1.58 1v33A1 LEU 34 HG 0.03 -0.09 -0.04 -0.04 1.64 1.49 1v33A1 LEU 34 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1v33A1 LEU 34 HD23 0.02 0.02 -0.12 -0.04 0.89 0.76 1v33A1 ARG 35 H 0.15 0.40 -0.10 -0.55 8.46 8.35 1v33A1 ARG 35 HA 0.08 0.21 1.01 -0.75 4.34 4.89 1v33A1 ARG 35 HB2 0.04 0.05 0.12 -0.04 1.90 2.08 1v33A1 ARG 35 HB3 -0.36 -0.06 0.08 -0.04 1.80 1.42 1v33A1 ARG 35 HG2 -0.07 0.19 -0.08 -0.04 1.67 1.67 1v33A1 ARG 35 HG3 0.00 -0.04 -0.16 -0.04 1.67 1.44 1v33A1 ARG 35 HD2 0.01 -0.02 -0.14 -0.04 3.22 3.03 1v33A1 ARG 35 HD3 -0.15 -0.01 -0.05 -0.04 3.22 2.98 1v33A1 GLU 36 H 0.05 0.15 0.27 -0.55 8.60 8.52 1v33A1 GLU 36 HA 0.07 0.22 0.70 -0.75 4.29 4.54 1v33A1 GLU 36 HB2 -0.02 0.03 0.11 -0.04 2.09 2.17 1v33A1 GLU 36 HB3 0.04 -0.07 0.12 -0.04 1.99 2.03 1v33A1 GLU 36 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.32 1v33A1 GLU 36 HG3 -0.10 0.25 0.04 -0.04 2.34 2.49 1v33A1 PHE 37 H 0.22 0.72 0.33 -0.55 8.34 9.06 1v33A1 PHE 37 HA -0.08 0.22 1.14 -0.75 4.62 5.14 1v33A1 PHE 37 HB2 0.20 -0.04 -0.01 -0.04 3.15 3.26 1v33A1 PHE 37 HB3 -0.28 0.02 0.00 -0.04 3.06 2.76 1v33A1 PHE 37 HD2 0.03 0.11 -0.10 -0.04 7.28 7.28 1v33A1 PHE 37 HE2 0.07 0.10 -0.06 -0.04 7.38 7.45 1v33A1 PHE 37 HZ 0.04 -0.02 -0.08 -0.04 7.32 7.23 1v33A1 GLY 38 H -0.18 0.51 0.18 -0.55 8.43 8.39 1v33A1 GLY 38 HA2 -0.03 0.43 1.04 -0.51 4.01 4.94 1v33A1 GLY 38 HA3 -0.06 -0.04 0.19 -0.51 4.01 3.59 1v33A1 PHE 39 H 0.19 0.64 0.25 -0.55 8.34 8.86 1v33A1 PHE 39 HA 0.11 0.27 1.02 -0.75 4.62 5.27 1v33A1 PHE 39 HB2 -0.18 -0.06 -0.01 -0.04 3.15 2.86 1v33A1 PHE 39 HB3 -0.36 0.03 -0.07 -0.04 3.06 2.62 1v33A1 PHE 39 HD2 0.03 0.05 -0.09 -0.04 7.28 7.23 1v33A1 PHE 39 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.20 1v33A1 PHE 39 HZ 0.00 -0.02 -0.13 -0.04 7.32 7.13 1v33A1 ASP 40 H 0.18 0.80 0.21 -0.55 8.40 9.04 1v33A1 ASP 40 HA 0.14 0.31 0.75 -0.75 4.63 5.08 1v33A1 ASP 40 HB2 0.29 0.04 -0.35 -0.04 2.71 2.65 1v33A1 ASP 40 HB3 0.27 -0.01 0.07 -0.04 2.70 2.99 1v33A1 HIS 41 H 0.21 0.18 0.09 -0.55 8.41 8.35 1v33A1 HIS 41 HA 0.10 0.17 0.76 -0.75 4.63 4.91 1v33A1 HIS 41 HB2 0.05 -0.07 0.16 -0.04 3.26 3.36 1v33A1 HIS 41 HB3 0.02 0.13 -0.00 -0.04 3.20 3.30 1v33A1 HIS 41 HD2 -0.12 0.13 -0.03 -0.04 6.97 6.90 1v33A1 HIS 41 HE1 0.20 0.03 -0.04 -0.04 7.75 7.90 1v33A1 SER 42 H 0.10 -0.05 0.13 -0.55 8.46 8.10 1v33A1 SER 42 HA 0.13 0.36 1.01 -0.75 4.49 5.24 1v33A1 SER 42 HB2 0.03 -0.04 0.07 -0.04 3.95 3.96 1v33A1 SER 42 HB3 0.03 0.05 0.19 -0.04 3.93 4.16 1v33A1 GLY 43 H -0.12 -0.06 -0.07 -0.55 8.43 7.64 1v33A1 GLY 43 HA2 -1.34 0.03 0.25 -0.51 4.01 2.44 1v33A1 GLY 43 HA3 -0.66 0.33 0.88 -0.51 4.01 4.05 1v33A1 GLU 44 H -0.07 -0.12 0.04 -0.55 8.60 7.90 1v33A1 GLU 44 HA -0.06 0.19 0.44 -0.75 4.29 4.11 1v33A1 GLU 44 HB2 0.00 0.08 0.16 -0.04 2.09 2.28 1v33A1 GLU 44 HB3 -0.01 -0.00 0.09 -0.04 1.99 2.02 1v33A1 GLU 44 HG2 0.04 0.27 -0.14 -0.04 2.34 2.47 1v33A1 GLU 44 HG3 0.05 0.06 0.04 -0.04 2.34 2.45 1v33A1 GLY 45 H -0.06 -0.13 -0.55 -0.55 8.43 7.15 1v33A1 GLY 45 HA2 0.03 0.07 0.22 -0.51 4.01 3.81 1v33A1 GLY 45 HA3 -0.00 0.26 0.67 -0.51 4.01 4.43 1v33A1 PRO 46 HA 0.09 0.12 0.05 -0.51 4.44 4.19 1v33A1 PRO 46 HB2 -0.31 0.05 -0.05 -0.04 2.28 1.93 1v33A1 PRO 46 HB3 -0.52 -0.01 -0.19 -0.04 2.02 1.25 1v33A1 PRO 46 HG2 -0.18 0.08 -0.07 -0.04 2.03 1.82 1v33A1 PRO 46 HG3 -0.46 0.05 -0.06 -0.04 2.03 1.52 1v33A1 PRO 46 HD2 -0.05 0.15 0.06 -0.04 3.68 3.80 1v33A1 PRO 46 HD3 -0.02 0.08 0.02 -0.04 3.65 3.69 1v33A1 SER 47 H 0.07 0.53 -0.04 -0.55 8.46 8.48 1v33A1 SER 47 HA 0.01 0.12 0.42 -0.75 4.49 4.28 1v33A1 SER 47 HB2 0.04 -0.01 0.03 -0.04 3.95 3.97 1v33A1 SER 47 HB3 0.03 0.05 -0.04 -0.04 3.93 3.92 1v33A1 ASP 48 H 0.16 0.37 0.01 -0.55 8.40 8.40 1v33A1 ASP 48 HA 0.14 0.12 0.71 -0.75 4.63 4.84 1v33A1 ASP 48 HB2 0.38 -0.06 0.10 -0.04 2.71 3.08 1v33A1 ASP 48 HB3 0.40 -0.02 0.26 -0.04 2.70 3.30 1v33A1 ARG 49 H 0.06 0.23 0.16 -0.55 8.46 8.37 1v33A1 ARG 49 HA 0.04 0.21 0.94 -0.75 4.34 4.78 1v33A1 ARG 49 HB2 -0.00 0.03 -0.01 -0.04 1.90 1.88 1v33A1 ARG 49 HB3 -0.02 -0.10 0.08 -0.04 1.80 1.72 1v33A1 ARG 49 HG2 0.01 0.00 -0.47 -0.04 1.67 1.17 1v33A1 ARG 49 HG3 -0.03 -0.01 -0.09 -0.04 1.67 1.51 1v33A1 ARG 49 HD2 -0.04 -0.04 -0.19 -0.04 3.22 2.91 1v33A1 ARG 49 HD3 -0.09 0.09 -0.13 -0.04 3.22 3.06 1v33A1 LYS 50 H -0.01 0.12 0.09 -0.55 8.42 8.06 1v33A1 LYS 50 HA -0.05 0.08 0.30 -0.75 4.32 3.89 1v33A1 LYS 50 HB2 -0.02 0.14 0.11 -0.04 1.87 2.06 1v33A1 LYS 50 HB3 -0.05 0.17 0.30 -0.04 1.79 2.18 1v33A1 LYS 50 HG2 -0.06 0.04 -0.08 -0.04 1.46 1.32 1v33A1 LYS 50 HG3 -0.03 -0.17 -0.30 -0.04 1.46 0.91 1v33A1 LYS 50 HD2 -0.02 -0.03 -0.05 -0.04 1.69 1.55 1v33A1 LYS 50 HD3 -0.04 0.11 0.05 -0.04 1.68 1.77 1v33A1 LYS 50 HE2 -0.04 0.03 -0.05 -0.04 2.99 2.89 1v33A1 LYS 50 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.82 1v33A1 ASN 51 H 0.05 0.34 -0.03 -0.55 8.53 8.34 1v33A1 ASN 51 HA -0.11 0.13 0.79 -0.75 4.76 4.81 1v33A1 ASN 51 HB2 0.23 0.07 0.05 -0.04 2.88 3.18 1v33A1 ASN 51 HB3 -0.12 -0.03 -0.08 -0.04 2.79 2.52 1v33A1 ASN 51 HD21 0.27 -0.08 -0.33 -0.04 7.03 6.84 1v33A1 ASN 51 HD22 0.23 0.29 -0.14 -0.04 7.74 8.08 1v33A1 GLN 52 H -0.31 0.22 0.19 -0.55 8.47 8.02 1v33A1 GLN 52 HA 0.04 0.34 0.94 -0.75 4.36 4.92 1v33A1 GLN 52 HB2 -0.02 -0.02 -0.17 -0.04 2.15 1.90 1v33A1 GLN 52 HB3 -0.10 -0.05 0.02 -0.04 2.02 1.85 1v33A1 GLN 52 HG2 -0.03 -0.12 -0.39 -0.04 2.40 1.82 1v33A1 GLN 52 HG3 0.05 0.22 0.00 -0.04 2.39 2.62 1v33A1 GLN 52 HE21 0.02 -0.02 0.04 -0.04 6.97 6.97 1v33A1 GLN 52 HE22 0.05 0.41 0.08 -0.04 7.69 8.19 1v33A1 TYR 53 H 0.11 0.45 0.10 -0.55 8.29 8.41 1v33A1 TYR 53 HA -0.03 0.10 0.84 -0.75 4.56 4.71 1v33A1 TYR 53 HB2 -0.19 0.07 -0.06 -0.04 3.06 2.84 1v33A1 TYR 53 HB3 -0.09 -0.06 -0.05 -0.04 2.98 2.74 1v33A1 TYR 53 HD2 -0.40 -0.01 -0.19 -0.04 7.15 6.52 1v33A1 TYR 53 HE2 -0.12 0.03 -0.17 -0.04 6.85 6.55 1v33A1 THR 54 H 0.07 0.12 0.13 -0.55 8.28 8.06 1v33A1 THR 54 HA 0.06 0.22 0.70 -0.75 4.39 4.61 1v33A1 THR 54 HB 0.03 0.03 0.10 -0.04 4.32 4.44 1v33A1 THR 54 HG23 0.02 0.03 -0.03 -0.04 1.22 1.20 1v33A1 ASP 55 H 0.09 0.06 0.02 -0.55 8.40 8.02 1v33A1 ASP 55 HA 0.03 0.26 0.92 -0.75 4.63 5.08 1v33A1 ASP 55 HB2 0.03 0.11 -0.05 -0.04 2.71 2.76 1v33A1 ASP 55 HB3 0.04 -0.10 0.14 -0.04 2.70 2.74 1v33A1 ILE 56 H 0.01 0.29 0.11 -0.55 8.25 8.11 1v33A1 ILE 56 HA -0.05 0.13 0.33 -0.75 4.18 3.84 1v33A1 ILE 56 HB -0.01 0.11 0.11 -0.04 1.89 2.05 1v33A1 ILE 56 HG12 -0.03 0.08 -0.03 -0.04 1.49 1.46 1v33A1 ILE 56 HG13 -0.03 -0.07 -0.07 -0.04 1.21 1.00 1v33A1 ILE 56 HG23 -0.02 0.01 -0.04 -0.04 0.93 0.83 1v33A1 ILE 56 HD13 -0.01 0.02 0.03 -0.04 0.88 0.88 1v33A1 ARG 57 H -0.00 0.08 -0.30 -0.55 8.46 7.69 1v33A1 ARG 57 HA -0.01 0.11 0.40 -0.75 4.34 4.08 1v33A1 ARG 57 HB2 0.01 -0.01 -0.01 -0.04 1.90 1.85 1v33A1 ARG 57 HB3 0.00 0.07 0.01 -0.04 1.80 1.84 1v33A1 ARG 57 HG2 -0.01 0.06 0.01 -0.04 1.67 1.68 1v33A1 ARG 57 HG3 -0.01 -0.09 0.04 -0.04 1.67 1.57 1v33A1 ARG 57 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 1v33A1 ARG 57 HD3 -0.00 0.04 -0.00 -0.04 3.22 3.22 1v33A1 ASP 58 H 0.02 0.22 -0.25 -0.55 8.40 7.84 1v33A1 ASP 58 HA 0.05 0.08 0.44 -0.75 4.63 4.45 1v33A1 ASP 58 HB2 0.15 0.11 0.18 -0.04 2.71 3.10 1v33A1 ASP 58 HB3 0.24 0.06 0.04 -0.04 2.70 3.00 1v33A1 LEU 59 H -0.19 0.25 -0.24 -0.55 8.37 7.65 1v33A1 LEU 59 HA -1.11 0.07 0.40 -0.75 4.35 2.96 1v33A1 LEU 59 HB2 -0.85 -0.01 0.01 -0.04 1.64 0.75 1v33A1 LEU 59 HB3 -0.27 0.11 0.13 -0.04 1.64 1.57 1v33A1 LEU 59 HG -0.13 -0.00 -0.30 -0.04 1.64 1.17 1v33A1 LEU 59 HD13 -0.72 -0.00 -0.06 -0.04 0.93 0.11 1v33A1 LEU 59 HD23 -0.27 0.01 -0.07 -0.04 0.89 0.51 1v33A1 GLU 60 H -0.03 0.56 -0.06 -0.55 8.60 8.52 1v33A1 GLU 60 HA 0.38 0.04 0.38 -0.75 4.29 4.33 1v33A1 GLU 60 HB2 0.05 -0.03 0.10 -0.04 2.09 2.18 1v33A1 GLU 60 HB3 0.03 0.02 0.20 -0.04 1.99 2.20 1v33A1 GLU 60 HG2 0.10 0.05 -0.36 -0.04 2.34 2.08 1v33A1 GLU 60 HG3 0.20 0.01 -0.01 -0.04 2.34 2.50 1v33A1 ASP 61 H 0.03 0.68 -0.10 -0.55 8.40 8.46 1v33A1 ASP 61 HA 0.04 0.03 0.39 -0.75 4.63 4.34 1v33A1 ASP 61 HB2 0.04 0.04 0.14 -0.04 2.71 2.89 1v33A1 ASP 61 HB3 0.03 -0.03 -0.01 -0.04 2.70 2.65 1v33A1 TYR 62 H 0.07 0.52 -0.23 -0.55 8.29 8.10 1v33A1 TYR 62 HA -0.08 0.00 0.38 -0.75 4.56 4.11 1v33A1 TYR 62 HB2 -0.01 0.04 0.12 -0.04 3.06 3.18 1v33A1 TYR 62 HB3 -0.23 0.09 0.13 -0.04 2.98 2.93 1v33A1 TYR 62 HD2 -0.36 0.01 -0.13 -0.04 7.15 6.64 1v33A1 TYR 62 HE2 -0.99 -0.02 -0.09 -0.04 6.85 5.72 1v33A1 ILE 63 H -0.04 0.62 -0.15 -0.55 8.25 8.13 1v33A1 ILE 63 HA -0.37 -0.01 0.42 -0.75 4.18 3.46 1v33A1 ILE 63 HB -0.18 0.11 0.15 -0.04 1.89 1.93 1v33A1 ILE 63 HG12 -0.09 -0.06 -0.01 -0.04 1.49 1.29 1v33A1 ILE 63 HG13 -0.01 0.11 0.04 -0.04 1.21 1.30 1v33A1 ILE 63 HG23 -1.14 -0.01 -0.15 -0.04 0.93 -0.42 1v33A1 ILE 63 HD13 -0.22 -0.03 -0.11 -0.04 0.88 0.48 1v33A1 ARG 64 H 0.00 0.66 -0.01 -0.55 8.46 8.56 1v33A1 ARG 64 HA 0.05 0.04 0.42 -0.75 4.34 4.09 1v33A1 ARG 64 HB2 0.06 -0.01 0.11 -0.04 1.90 2.01 1v33A1 ARG 64 HB3 0.07 -0.04 0.03 -0.04 1.80 1.82 1v33A1 ARG 64 HG2 0.35 0.26 0.12 -0.04 1.67 2.36 1v33A1 ARG 64 HG3 0.32 0.03 0.07 -0.04 1.67 2.06 1v33A1 ARG 64 HD2 0.09 -0.11 0.01 -0.04 3.22 3.16 1v33A1 ARG 64 HD3 0.11 0.10 0.12 -0.04 3.22 3.51 1v33A1 ALA 65 H -0.14 0.46 -0.34 -0.55 8.40 7.84 1v33A1 ALA 65 HA -0.07 0.04 0.50 -0.75 4.34 4.05 1v33A1 ALA 65 HB3 -0.14 -0.02 0.09 -0.04 1.41 1.29 1v33A1 THR 66 H -0.34 0.36 -0.16 -0.55 8.28 7.59 1v33A1 THR 66 HA -0.16 0.16 0.92 -0.75 4.39 4.56 1v33A1 THR 66 HB -0.09 -0.12 0.02 -0.04 4.32 4.09 1v33A1 THR 66 HG23 -0.66 -0.01 -0.07 -0.04 1.22 0.44 1v33A1 ALA 67 H -0.23 0.55 -0.01 -0.55 8.40 8.16 1v33A1 ALA 67 HA -0.31 0.03 0.30 -0.75 4.34 3.60 1v33A1 ALA 67 HB3 0.10 -0.00 -0.16 -0.04 1.41 1.31 1v33A1 PRO 68 HA -0.03 0.10 0.48 -0.51 4.44 4.48 1v33A1 PRO 68 HB2 -0.07 -0.06 -0.22 -0.04 2.28 1.89 1v33A1 PRO 68 HB3 -0.09 -0.04 -0.02 -0.04 2.02 1.83 1v33A1 PRO 68 HG2 -0.13 -0.01 -0.04 -0.04 2.03 1.81 1v33A1 PRO 68 HG3 -0.35 0.03 -0.09 -0.04 2.03 1.58 1v33A1 PRO 68 HD2 -0.82 0.03 0.06 -0.04 3.68 2.91 1v33A1 PRO 68 HD3 -0.48 0.23 0.14 -0.04 3.65 3.50 1v33A1 TYR 69 H 0.16 0.25 0.33 -0.55 8.29 8.49 1v33A1 TYR 69 HA 0.03 0.05 0.40 -0.75 4.56 4.28 1v33A1 TYR 69 HB2 0.04 0.04 -0.32 -0.04 3.06 2.78 1v33A1 TYR 69 HB3 0.03 -0.12 -0.18 -0.04 2.98 2.67 1v33A1 TYR 69 HD2 0.03 0.03 -0.22 -0.04 7.15 6.95 1v33A1 TYR 69 HE2 0.03 0.03 -0.06 -0.04 6.85 6.82 1v33A1 ALA 70 H 0.11 0.48 0.02 -0.55 8.40 8.46 1v33A1 ALA 70 HA -0.17 0.25 0.64 -0.75 4.34 4.31 1v33A1 ALA 70 HB3 -0.05 -0.03 -0.09 -0.04 1.41 1.19 1v33A1 VAL 71 H -0.35 0.26 0.15 -0.55 8.24 7.74 1v33A1 VAL 71 HA -0.14 0.24 1.04 -0.75 4.13 4.51 1v33A1 VAL 71 HB -0.15 -0.03 0.09 -0.04 2.12 1.99 1v33A1 VAL 71 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.83 1v33A1 VAL 71 HG23 -0.13 0.02 -0.15 -0.04 0.95 0.64 1v33A1 TYR 72 H -0.18 0.69 0.34 -0.55 8.29 8.59 1v33A1 TYR 72 HA -0.07 0.17 0.89 -0.75 4.56 4.79 1v33A1 TYR 72 HB2 -0.15 -0.06 -0.14 -0.04 3.06 2.67 1v33A1 TYR 72 HB3 -0.10 0.03 -0.28 -0.04 2.98 2.58 1v33A1 TYR 72 HD2 -0.06 0.03 -0.57 -0.04 7.15 6.50 1v33A1 TYR 72 HE2 -0.00 -0.06 -0.24 -0.04 6.85 6.51 1v33A1 SER 73 H -0.02 0.71 0.28 -0.55 8.46 8.88 1v33A1 SER 73 HA -0.66 0.22 0.95 -0.75 4.49 4.24 1v33A1 SER 73 HB2 -1.01 0.03 0.08 -0.04 3.95 3.01 1v33A1 SER 73 HB3 -0.25 -0.10 -0.11 -0.04 3.93 3.43 1v33A1 SER 74 H -0.30 0.54 0.35 -0.55 8.46 8.50 1v33A1 SER 74 HA -0.05 0.10 0.75 -0.75 4.49 4.54 1v33A1 SER 74 HB2 0.08 -0.06 0.18 -0.04 3.95 4.11 1v33A1 SER 74 HB3 0.06 -0.02 0.18 -0.04 3.93 4.11 1v33A1 VAL 75 H -0.04 0.60 0.28 -0.55 8.24 8.53 1v33A1 VAL 75 HA -0.02 0.12 0.69 -0.75 4.13 4.17 1v33A1 VAL 75 HB -0.03 -0.08 0.08 -0.04 2.12 2.06 1v33A1 VAL 75 HG13 -0.01 -0.02 -0.14 -0.04 0.97 0.75 1v33A1 VAL 75 HG23 -0.05 0.07 -0.09 -0.04 0.95 0.84 1v33A1 ALA 76 H -0.05 -0.02 0.01 -0.55 8.40 7.80 1v33A1 ALA 76 HA -0.08 0.18 0.92 -0.75 4.34 4.60 1v33A1 ALA 76 HB3 -0.24 0.04 0.14 -0.04 1.41 1.31 1v33A1 LEU 77 H -0.37 0.74 0.40 -0.55 8.37 8.59 1v33A1 LEU 77 HA -0.13 0.25 0.73 -0.75 4.35 4.44 1v33A1 LEU 77 HB2 -0.30 -0.11 0.02 -0.04 1.64 1.21 1v33A1 LEU 77 HB3 -0.13 -0.02 -0.02 -0.04 1.64 1.43 1v33A1 LEU 77 HG -0.15 0.07 -0.25 -0.04 1.64 1.27 1v33A1 LEU 77 HD13 -0.11 -0.02 -0.14 -0.04 0.93 0.62 1v33A1 LEU 77 HD23 -0.05 0.03 -0.23 -0.04 0.89 0.61 1v33A1 TYR 78 H 0.10 0.90 0.36 -0.55 8.29 9.09 1v33A1 TYR 78 HA -0.01 0.20 0.97 -0.75 4.56 4.97 1v33A1 TYR 78 HB2 0.02 -0.00 -0.27 -0.04 3.06 2.77 1v33A1 TYR 78 HB3 0.04 0.08 -0.28 -0.04 2.98 2.78 1v33A1 TYR 78 HD2 0.08 0.05 -0.35 -0.04 7.15 6.88 1v33A1 TYR 78 HE2 0.07 0.02 -0.10 -0.04 6.85 6.79 1v33A1 GLU 79 H 0.15 0.46 0.26 -0.55 8.60 8.92 1v33A1 GLU 79 HA 0.05 0.06 0.53 -0.75 4.29 4.17 1v33A1 GLU 79 HB2 0.07 -0.10 0.20 -0.04 2.09 2.22 1v33A1 GLU 79 HB3 0.04 -0.05 0.05 -0.04 1.99 1.99 1v33A1 GLU 79 HG2 0.03 0.16 0.06 -0.04 2.34 2.55 1v33A1 GLU 79 HG3 0.04 -0.09 0.07 -0.04 2.34 2.32 1v33A1 LYS 80 H 0.11 0.43 -0.06 -0.55 8.42 8.35 1v33A1 LYS 80 HA 0.02 0.26 0.81 -0.75 4.32 4.65 1v33A1 LYS 80 HB2 -0.00 -0.08 0.07 -0.04 1.87 1.81 1v33A1 LYS 80 HB3 -0.02 -0.05 0.04 -0.04 1.79 1.72 1v33A1 LYS 80 HG2 0.01 0.11 -0.12 -0.04 1.46 1.42 1v33A1 LYS 80 HG3 0.03 -0.05 -0.38 -0.04 1.46 1.01 1v33A1 LYS 80 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.50 1v33A1 LYS 80 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.59 1v33A1 LYS 80 HE2 0.01 0.04 -0.06 -0.04 2.99 2.94 1v33A1 LYS 80 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 1v33A1 PRO 81 HA -0.35 0.03 0.34 -0.51 4.44 3.96 1v33A1 PRO 81 HB2 0.05 0.07 -0.40 -0.04 2.28 1.95 1v33A1 PRO 81 HB3 0.18 0.14 -0.49 -0.04 2.02 1.80 1v33A1 PRO 81 HG2 0.02 -0.14 -0.06 -0.04 2.03 1.81 1v33A1 PRO 81 HG3 0.09 0.32 -0.13 -0.04 2.03 2.27 1v33A1 PRO 81 HD2 0.03 0.13 0.00 -0.04 3.68 3.80 1v33A1 PRO 81 HD3 0.10 0.41 -0.29 -0.04 3.65 3.83 1v33A1 GLN 82 H -0.06 0.14 -0.34 -0.55 8.47 7.67 1v33A1 GLN 82 HA -0.07 0.14 0.28 -0.75 4.36 3.94 1v33A1 GLN 82 HB2 -0.05 -0.06 -0.03 -0.04 2.15 1.97 1v33A1 GLN 82 HB3 -0.05 0.06 0.08 -0.04 2.02 2.07 1v33A1 GLN 82 HG2 -0.07 0.01 -0.17 -0.04 2.40 2.13 1v33A1 GLN 82 HG3 -0.05 -0.03 -0.02 -0.04 2.39 2.25 1v33A1 GLN 82 HE21 -0.11 -0.03 0.11 -0.04 6.97 6.91 1v33A1 GLN 82 HE22 -0.13 -0.15 0.22 -0.04 7.69 7.59 1v33A1 GLU 83 H -0.13 0.27 -0.46 -0.55 8.60 7.74 1v33A1 GLU 83 HA -0.08 0.21 0.83 -0.75 4.29 4.49 1v33A1 GLU 83 HB2 -0.06 -0.04 -0.04 -0.04 2.09 1.91 1v33A1 GLU 83 HB3 -0.05 -0.01 0.04 -0.04 1.99 1.93 1v33A1 GLU 83 HG2 -0.04 0.07 -0.14 -0.04 2.34 2.19 1v33A1 GLU 83 HG3 -0.04 -0.09 -0.19 -0.04 2.34 1.97 1v33A1 MET 84 H -0.35 0.13 -0.15 -0.55 8.47 7.55 1v33A1 MET 84 HA -1.63 0.02 0.26 -0.75 4.52 2.42 1v33A1 MET 84 HB2 -0.19 0.21 -0.02 -0.04 2.15 2.11 1v33A1 MET 84 HB3 -0.23 -0.07 0.20 -0.04 2.03 1.89 1v33A1 MET 84 HG2 -0.41 -0.01 0.03 -0.04 2.63 2.19 1v33A1 MET 84 HG3 -0.27 0.09 -0.19 -0.04 2.56 2.15 1v33A1 MET 84 HE3 0.03 0.01 0.02 -0.04 2.10 2.11 1v33A1 GLU 85 H -0.15 0.35 -0.08 -0.55 8.60 8.17 1v33A1 GLU 85 HA 0.12 0.19 0.79 -0.75 4.29 4.63 1v33A1 GLU 85 HB2 0.00 -0.03 -0.07 -0.04 2.09 1.95 1v33A1 GLU 85 HB3 0.05 -0.08 0.05 -0.04 1.99 1.97 1v33A1 GLU 85 HG2 -0.03 0.26 -0.39 -0.04 2.34 2.14 1v33A1 GLU 85 HG3 -0.00 -0.04 -0.06 -0.04 2.34 2.20 1v33A1 GLY 86 H 0.15 0.17 0.14 -0.55 8.43 8.34 1v33A1 GLY 86 HA2 0.13 0.10 0.34 -0.51 4.01 4.07 1v33A1 GLY 86 HA3 0.12 -0.01 0.57 -0.51 4.01 4.17 1v33A1 TRP 87 H 0.38 0.00 -0.03 -0.55 7.97 7.77 1v33A1 TRP 87 HA -0.03 0.19 0.38 -0.75 4.62 4.41 1v33A1 TRP 87 HB2 0.06 0.01 0.05 -0.04 3.23 3.31 1v33A1 TRP 87 HB3 0.01 -0.05 0.10 -0.04 3.23 3.25 1v33A1 TRP 87 HD1 -0.31 0.06 -0.00 -0.04 7.22 6.93 1v33A1 TRP 87 HE1 -0.15 0.14 -0.25 -0.04 10.20 9.90 1v33A1 TRP 87 HE3 -0.01 -0.06 -0.11 -0.04 7.59 7.37 1v33A1 TRP 87 HZ2 -0.06 0.24 0.06 -0.04 7.44 7.63 1v33A1 TRP 87 HZ3 -0.00 -0.04 -0.06 -0.04 7.13 6.98 1v33A1 TRP 87 HH2 -0.02 0.15 -0.03 -0.04 7.19 7.25 1v33A1 LEU 88 H -0.63 0.72 0.42 -0.55 8.37 8.33 1v33A1 LEU 88 HA -0.46 0.13 0.89 -0.75 4.35 4.16 1v33A1 LEU 88 HB2 -0.30 0.03 -0.10 -0.04 1.64 1.23 1v33A1 LEU 88 HB3 -0.26 -0.06 0.06 -0.04 1.64 1.34 1v33A1 LEU 88 HG -0.09 0.19 -0.20 -0.04 1.64 1.50 1v33A1 LEU 88 HD13 -0.06 -0.02 -0.23 -0.04 0.93 0.58 1v33A1 LEU 88 HD23 -0.09 -0.01 -0.05 -0.04 0.89 0.70 1v33A1 GLY 89 H -2.02 0.07 0.19 -0.55 8.43 6.12 1v33A1 GLY 89 HA2 -1.21 0.18 0.31 -0.51 4.01 2.78 1v33A1 GLY 89 HA3 -0.57 0.11 0.68 -0.51 4.01 3.72 1v33A1 THR 90 H 0.10 0.79 0.36 -0.55 8.28 8.98 1v33A1 THR 90 HA -0.01 0.21 1.00 -0.75 4.39 4.83 1v33A1 THR 90 HB 0.21 0.02 0.09 -0.04 4.32 4.60 1v33A1 THR 90 HG23 0.00 0.03 -0.22 -0.04 1.22 1.00 1v33A1 GLU 91 H -0.03 0.60 0.18 -0.55 8.60 8.80 1v33A1 GLU 91 HA -0.08 0.04 0.37 -0.75 4.29 3.86 1v33A1 GLU 91 HB2 -0.03 -0.08 -0.08 -0.04 2.09 1.86 1v33A1 GLU 91 HB3 -0.04 -0.03 -0.12 -0.04 1.99 1.75 1v33A1 GLU 91 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 1v33A1 GLU 91 HG3 0.01 0.35 0.16 -0.04 2.34 2.82 1v33A1 LEU 92 H -0.20 0.37 0.24 -0.55 8.37 8.23 1v33A1 LEU 92 HA -0.25 0.17 0.61 -0.75 4.35 4.14 1v33A1 LEU 92 HB2 -0.36 0.03 0.14 -0.04 1.64 1.40 1v33A1 LEU 92 HB3 -0.40 -0.17 0.23 -0.04 1.64 1.26 1v33A1 LEU 92 HG -0.26 0.04 0.05 -0.04 1.64 1.43 1v33A1 LEU 92 HD13 -0.37 -0.04 -0.03 -0.04 0.93 0.45 1v33A1 LEU 92 HD23 -0.50 0.02 -0.05 -0.04 0.89 0.32 1v33A1 VAL 93 H -0.33 0.31 0.17 -0.55 8.24 7.84 1v33A1 VAL 93 HA -0.15 0.36 1.21 -0.75 4.13 4.79 1v33A1 VAL 93 HB -0.17 0.09 -0.07 -0.04 2.12 1.93 1v33A1 VAL 93 HG13 -0.09 -0.05 -0.31 -0.04 0.97 0.48 1v33A1 VAL 93 HG23 -0.07 0.00 -0.30 -0.04 0.95 0.54 1v33A1 PHE 94 H 0.13 0.60 0.33 -0.55 8.34 8.85 1v33A1 PHE 94 HA 0.09 0.12 0.80 -0.75 4.62 4.88 1v33A1 PHE 94 HB2 0.14 -0.08 0.09 -0.04 3.15 3.26 1v33A1 PHE 94 HB3 0.34 0.02 -0.06 -0.04 3.06 3.32 1v33A1 PHE 94 HD2 -0.16 0.01 -0.12 -0.04 7.28 6.98 1v33A1 PHE 94 HE2 -0.20 -0.02 -0.17 -0.04 7.38 6.94 1v33A1 PHE 94 HZ -0.10 -0.02 -0.16 -0.04 7.32 7.00 1v33A1 ASP 95 H 0.27 0.20 0.10 -0.55 8.40 8.43 1v33A1 ASP 95 HA 0.33 0.28 1.10 -0.75 4.63 5.59 1v33A1 ASP 95 HB2 0.06 0.03 -0.04 -0.04 2.71 2.71 1v33A1 ASP 95 HB3 0.14 -0.05 0.22 -0.04 2.70 2.96 1v33A1 ILE 96 H 0.21 0.71 0.22 -0.55 8.25 8.84 1v33A1 ILE 96 HA -0.00 0.35 0.96 -0.75 4.18 4.73 1v33A1 ILE 96 HB 0.08 -0.12 0.16 -0.04 1.89 1.97 1v33A1 ILE 96 HG12 -0.64 0.14 -0.24 -0.04 1.49 0.71 1v33A1 ILE 96 HG13 0.13 -0.12 -0.34 -0.04 1.21 0.83 1v33A1 ILE 96 HG23 -0.15 0.05 -0.09 -0.04 0.93 0.71 1v33A1 ILE 96 HD13 -0.15 -0.00 -0.21 -0.04 0.88 0.47 1v33A1 ASP 97 H 0.07 0.34 0.05 -0.55 8.40 8.30 1v33A1 ASP 97 HA 0.03 0.04 0.82 -0.75 4.63 4.76 1v33A1 ASP 97 HB2 0.09 0.00 -0.08 -0.04 2.71 2.69 1v33A1 ASP 97 HB3 0.08 0.07 0.06 -0.04 2.70 2.86 1v33A1 ALA 98 H 0.03 0.49 0.37 -0.55 8.40 8.75 1v33A1 ALA 98 HA 0.05 0.14 0.42 -0.75 4.34 4.20 1v33A1 ALA 98 HB3 0.08 -0.00 -0.01 -0.04 1.41 1.43 1v33A1 LYS 99 H 0.05 0.07 -0.26 -0.55 8.42 7.73 1v33A1 LYS 99 HA 0.10 0.29 0.35 -0.75 4.32 4.31 1v33A1 LYS 99 HB2 0.08 -0.12 -0.21 -0.04 1.87 1.58 1v33A1 LYS 99 HB3 0.05 -0.01 -0.18 -0.04 1.79 1.60 1v33A1 LYS 99 HG2 0.06 -0.08 -0.12 -0.04 1.46 1.27 1v33A1 LYS 99 HG3 0.07 0.06 -0.34 -0.04 1.46 1.21 1v33A1 LYS 99 HD2 0.06 0.13 -0.09 -0.04 1.69 1.75 1v33A1 LYS 99 HD3 0.06 -0.03 -0.12 -0.04 1.68 1.55 1v33A1 LYS 99 HE2 0.07 0.02 -0.08 -0.04 2.99 2.95 1v33A1 LYS 99 HE3 0.08 0.03 -0.05 -0.04 2.99 3.00 1v33A1 ASP 100 H 0.07 0.22 -0.47 -0.55 8.40 7.68 1v33A1 ASP 100 HA 0.08 0.16 0.78 -0.75 4.63 4.91 1v33A1 ASP 100 HB2 0.09 0.05 0.02 -0.04 2.71 2.83 1v33A1 ASP 100 HB3 0.09 0.05 0.14 -0.04 2.70 2.93 1v33A1 LEU 101 H 0.08 0.25 -0.43 -0.55 8.37 7.72 1v33A1 LEU 101 HA 0.13 0.19 0.52 -0.75 4.35 4.43 1v33A1 LEU 101 HB2 0.05 0.11 0.17 -0.04 1.64 1.93 1v33A1 LEU 101 HB3 0.06 -0.07 -0.02 -0.04 1.64 1.56 1v33A1 LEU 101 HG -0.00 0.14 -0.01 -0.04 1.64 1.72 1v33A1 LEU 101 HD13 -0.06 0.02 -0.03 -0.04 0.93 0.82 1v33A1 LEU 101 HD23 0.00 -0.07 0.01 -0.04 0.89 0.79 1v33A1 PRO 102 HA 0.21 0.04 0.39 -0.51 4.44 4.57 1v33A1 PRO 102 HB2 0.49 -0.04 0.00 -0.04 2.28 2.70 1v33A1 PRO 102 HB3 0.23 0.02 0.11 -0.04 2.02 2.34 1v33A1 PRO 102 HG2 0.61 -0.05 0.02 -0.04 2.03 2.56 1v33A1 PRO 102 HG3 0.33 0.11 0.02 -0.04 2.03 2.45 1v33A1 PRO 102 HD2 0.32 0.01 0.19 -0.04 3.68 4.17 1v33A1 PRO 102 HD3 0.22 0.44 0.30 -0.04 3.65 4.58 1v33A1 LEU 103 H 0.27 0.19 -0.25 -0.55 8.37 8.03 1v33A1 LEU 103 HA -0.01 0.16 0.81 -0.75 4.35 4.54 1v33A1 LEU 103 HB2 -0.35 -0.01 -0.19 -0.04 1.64 1.04 1v33A1 LEU 103 HB3 0.22 -0.02 -0.00 -0.04 1.64 1.79 1v33A1 LEU 103 HG -0.26 0.04 -0.25 -0.04 1.64 1.13 1v33A1 LEU 103 HD13 -0.56 0.00 -0.06 -0.04 0.93 0.27 1v33A1 LEU 103 HD23 -0.44 -0.00 -0.08 -0.04 0.89 0.32 1v33A1 ARG 104 H -0.06 0.33 0.12 -0.55 8.46 8.29 1v33A1 ARG 104 HA -0.03 0.13 0.66 -0.75 4.34 4.34 1v33A1 ARG 104 HB2 -0.02 -0.32 0.12 -0.04 1.90 1.63 1v33A1 ARG 104 HB3 0.02 0.10 -0.11 -0.04 1.80 1.76 1v33A1 ARG 104 HG2 -0.02 0.03 -0.17 -0.04 1.67 1.47 1v33A1 ARG 104 HG3 -0.07 0.23 -0.16 -0.04 1.67 1.64 1v33A1 ARG 104 HD2 -0.13 -0.23 -0.08 -0.04 3.22 2.74 1v33A1 ARG 104 HD3 -0.02 0.10 -0.07 -0.04 3.22 3.19 1v33A1 ARG 105 H -0.06 0.02 0.12 -0.55 8.46 7.98 1v33A1 ARG 105 HA -0.12 0.26 0.74 -0.75 4.34 4.47 1v33A1 ARG 105 HB2 -0.05 -0.11 0.06 -0.04 1.90 1.76 1v33A1 ARG 105 HB3 -0.07 0.01 0.05 -0.04 1.80 1.76 1v33A1 ARG 105 HG2 -0.17 0.14 0.01 -0.04 1.67 1.61 1v33A1 ARG 105 HG3 -0.17 -0.04 -0.04 -0.04 1.67 1.38 1v33A1 ARG 105 HD2 -0.07 -0.06 0.00 -0.04 3.22 3.05 1v33A1 ARG 105 HD3 -0.09 -0.01 0.01 -0.04 3.22 3.09 1v33A1 CYS 106 H -0.04 -0.10 -0.04 -0.55 8.50 7.77 1v33A1 CYS 106 HA 0.00 0.18 0.58 -0.75 4.58 4.59 1v33A1 CYS 106 HB2 0.08 0.01 0.03 -0.04 2.97 3.05 1v33A1 CYS 106 HB3 0.07 -0.12 0.04 -0.04 2.97 2.91 1v33A1 GLU 107 H 0.02 0.12 -0.00 -0.55 8.60 8.18 1v33A1 GLU 107 HA -0.07 0.23 0.80 -0.75 4.29 4.50 1v33A1 GLU 107 HB2 0.01 -0.03 0.19 -0.04 2.09 2.21 1v33A1 GLU 107 HB3 0.00 0.01 0.06 -0.04 1.99 2.02 1v33A1 GLU 107 HG2 -0.02 0.18 -0.29 -0.04 2.34 2.17 1v33A1 GLU 107 HG3 -0.02 -0.05 -0.35 -0.04 2.34 1.88 1v33A1 HIS 108 H -0.33 0.32 0.01 -0.55 8.41 7.87 1v33A1 HIS 108 HA 0.03 0.14 0.65 -0.75 4.63 4.70 1v33A1 HIS 108 HB2 0.03 -0.02 0.10 -0.04 3.26 3.33 1v33A1 HIS 108 HB3 0.03 0.00 -0.14 -0.04 3.20 3.04 1v33A1 HIS 108 HD2 0.04 -0.10 -0.17 -0.04 6.97 6.69 1v33A1 HIS 108 HE1 0.04 0.52 -0.16 -0.04 7.75 8.10 1v33A1 GLU 109 H 0.19 0.07 0.10 -0.55 8.60 8.42 1v33A1 GLU 109 HA 0.10 0.08 0.43 -0.75 4.29 4.14 1v33A1 GLU 109 HB2 0.08 0.13 0.06 -0.04 2.09 2.32 1v33A1 GLU 109 HB3 0.08 -0.05 0.12 -0.04 1.99 2.10 1v33A1 GLU 109 HG2 0.09 -0.10 0.12 -0.04 2.34 2.41 1v33A1 GLU 109 HG3 0.10 0.03 -0.03 -0.04 2.34 2.41 1v33A1 PRO 110 HA 0.11 0.17 0.56 -0.51 4.44 4.77 1v33A1 PRO 110 HB2 0.07 -0.06 0.03 -0.04 2.28 2.28 1v33A1 PRO 110 HB3 0.07 0.13 0.17 -0.04 2.02 2.36 1v33A1 PRO 110 HG2 0.06 -0.00 0.07 -0.04 2.03 2.12 1v33A1 PRO 110 HG3 0.05 0.12 0.08 -0.04 2.03 2.25 1v33A1 PRO 110 HD2 0.07 0.04 0.19 -0.04 3.68 3.94 1v33A1 PRO 110 HD3 0.06 0.11 0.23 -0.04 3.65 4.02 1v33A1 GLY 111 H 0.09 0.59 0.27 -0.55 8.43 8.83 1v33A1 GLY 111 HA2 0.07 -0.08 0.30 -0.51 4.01 3.79 1v33A1 GLY 111 HA3 0.07 0.12 0.57 -0.51 4.01 4.25 1v33A1 THR 112 H 0.14 0.32 -0.33 -0.55 8.28 7.86 1v33A1 THR 112 HA 0.02 0.11 0.76 -0.75 4.39 4.53 1v33A1 THR 112 HB -0.08 -0.02 0.06 -0.04 4.32 4.25 1v33A1 THR 112 HG23 0.03 0.03 -0.26 -0.04 1.22 0.98 1v33A1 VAL 113 H -0.02 0.20 0.11 -0.55 8.24 7.98 1v33A1 VAL 113 HA 0.20 0.26 0.88 -0.75 4.13 4.72 1v33A1 VAL 113 HB 0.09 -0.07 0.04 -0.04 2.12 2.14 1v33A1 VAL 113 HG13 0.05 0.03 -0.33 -0.04 0.97 0.69 1v33A1 VAL 113 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 1v33A1 CYS 114 H 0.14 0.21 0.20 -0.55 8.50 8.51 1v33A1 CYS 114 HA -0.07 0.23 0.53 -0.75 4.58 4.52 1v33A1 CYS 114 HB2 -0.11 0.11 0.15 -0.04 2.97 3.08 1v33A1 CYS 114 HB3 -0.07 0.15 -0.22 -0.04 2.97 2.79 1v33A1 PRO 115 HA 0.21 0.07 0.42 -0.51 4.44 4.62 1v33A1 PRO 115 HB2 -0.60 0.06 0.03 -0.04 2.28 1.74 1v33A1 PRO 115 HB3 -0.16 0.07 0.09 -0.04 2.02 1.97 1v33A1 PRO 115 HG2 -1.88 0.12 0.08 -0.04 2.03 0.31 1v33A1 PRO 115 HG3 -1.27 0.06 0.06 -0.04 2.03 0.84 1v33A1 PRO 115 HD2 -1.11 0.14 0.20 -0.04 3.68 2.86 1v33A1 PRO 115 HD3 -0.55 0.18 0.20 -0.04 3.65 3.43 1v33A1 ILE 116 H 0.01 0.12 -0.29 -0.55 8.25 7.55 1v33A1 ILE 116 HA 0.09 0.18 0.43 -0.75 4.18 4.13 1v33A1 ILE 116 HB 0.10 -0.08 0.08 -0.04 1.89 1.95 1v33A1 ILE 116 HG12 0.29 -0.04 0.02 -0.04 1.49 1.72 1v33A1 ILE 116 HG13 0.15 0.08 -0.02 -0.04 1.21 1.38 1v33A1 ILE 116 HG23 0.03 0.03 -0.17 -0.04 0.93 0.77 1v33A1 ILE 116 HD13 0.18 0.03 -0.06 -0.04 0.88 0.99 1v33A1 CYS 117 H 0.11 0.13 -0.02 -0.55 8.50 8.17 1v33A1 CYS 117 HA 0.06 0.08 0.58 -0.75 4.58 4.55 1v33A1 CYS 117 HB2 0.07 0.15 0.14 -0.04 2.97 3.28 1v33A1 CYS 117 HB3 0.03 0.01 0.10 -0.04 2.97 3.07 1v33A1 LEU 118 H 0.13 0.42 -0.24 -0.55 8.37 8.13 1v33A1 LEU 118 HA 0.17 0.03 0.47 -0.75 4.35 4.27 1v33A1 LEU 118 HB2 0.21 0.06 0.05 -0.04 1.64 1.92 1v33A1 LEU 118 HB3 0.19 -0.01 -0.05 -0.04 1.64 1.74 1v33A1 LEU 118 HG 0.13 -0.05 -0.04 -0.04 1.64 1.64 1v33A1 LEU 118 HD13 0.15 -0.00 -0.22 -0.04 0.93 0.82 1v33A1 LEU 118 HD23 0.12 -0.01 -0.18 -0.04 0.89 0.79 1v33A1 ASN 119 H 0.12 0.42 -0.26 -0.55 8.53 8.26 1v33A1 ASN 119 HA 0.13 0.06 0.47 -0.75 4.76 4.67 1v33A1 ASN 119 HB2 0.10 0.04 0.17 -0.04 2.88 3.14 1v33A1 ASN 119 HB3 0.07 0.14 0.21 -0.04 2.79 3.17 1v33A1 ASN 119 HD21 0.01 -0.00 -0.06 -0.04 7.03 6.94 1v33A1 ASN 119 HD22 0.02 0.02 -0.10 -0.04 7.74 7.65 1v33A1 ASP 120 H 0.08 0.31 -0.15 -0.55 8.40 8.09 1v33A1 ASP 120 HA 0.11 0.06 0.43 -0.75 4.63 4.48 1v33A1 ASP 120 HB2 0.07 0.07 0.28 -0.04 2.71 3.09 1v33A1 ASP 120 HB3 0.18 0.09 0.04 -0.04 2.70 2.97 1v33A1 ALA 121 H 0.08 0.58 -0.16 -0.55 8.40 8.36 1v33A1 ALA 121 HA -0.10 0.05 0.36 -0.75 4.34 3.90 1v33A1 ALA 121 HB3 0.17 0.03 0.07 -0.04 1.41 1.64 1v33A1 LYS 122 H 0.11 0.47 -0.33 -0.55 8.42 8.12 1v33A1 LYS 122 HA -0.50 -0.06 0.34 -0.75 4.32 3.34 1v33A1 LYS 122 HB2 0.17 0.07 0.15 -0.04 1.87 2.22 1v33A1 LYS 122 HB3 0.04 0.15 0.12 -0.04 1.79 2.05 1v33A1 LYS 122 HG2 -0.06 -0.11 -0.16 -0.04 1.46 1.09 1v33A1 LYS 122 HG3 -0.15 -0.12 -0.01 -0.04 1.46 1.14 1v33A1 LYS 122 HD2 0.20 0.38 0.09 -0.04 1.69 2.32 1v33A1 LYS 122 HD3 0.22 -0.13 0.03 -0.04 1.68 1.76 1v33A1 LYS 122 HE2 0.07 -0.08 0.04 -0.04 2.99 2.98 1v33A1 LYS 122 HE3 0.05 -0.12 -0.03 -0.04 2.99 2.85 1v33A1 GLU 123 H 0.00 0.54 -0.19 -0.55 8.60 8.40 1v33A1 GLU 123 HA -0.02 -0.02 0.43 -0.75 4.29 3.93 1v33A1 GLU 123 HB2 0.12 0.15 0.15 -0.04 2.09 2.47 1v33A1 GLU 123 HB3 0.08 -0.04 0.04 -0.04 1.99 2.02 1v33A1 GLU 123 HG2 0.02 -0.06 0.02 -0.04 2.34 2.27 1v33A1 GLU 123 HG3 0.04 0.29 0.09 -0.04 2.34 2.71 1v33A1 ILE 124 H -0.15 0.53 -0.16 -0.55 8.25 7.92 1v33A1 ILE 124 HA -0.23 0.04 0.40 -0.75 4.18 3.64 1v33A1 ILE 124 HB -0.32 0.11 0.15 -0.04 1.89 1.79 1v33A1 ILE 124 HG12 -1.23 -0.02 0.01 -0.04 1.49 0.21 1v33A1 ILE 124 HG13 -0.65 0.19 0.05 -0.04 1.21 0.76 1v33A1 ILE 124 HG23 -0.41 -0.01 -0.14 -0.04 0.93 0.33 1v33A1 ILE 124 HD13 -1.01 -0.01 -0.05 -0.04 0.88 -0.23 1v33A1 VAL 125 H -0.19 0.61 -0.21 -0.55 8.24 7.89 1v33A1 VAL 125 HA -0.09 -0.02 0.32 -0.75 4.13 3.60 1v33A1 VAL 125 HB -0.40 0.20 0.12 -0.04 2.12 2.00 1v33A1 VAL 125 HG13 -0.19 -0.04 -0.20 -0.04 0.97 0.49 1v33A1 VAL 125 HG23 -0.32 0.09 -0.05 -0.04 0.95 0.62 1v33A1 ARG 126 H -0.12 0.74 -0.09 -0.55 8.46 8.43 1v33A1 ARG 126 HA -0.06 -0.13 0.37 -0.75 4.34 3.77 1v33A1 ARG 126 HB2 -0.05 0.03 0.11 -0.04 1.90 1.95 1v33A1 ARG 126 HB3 -0.03 0.20 0.21 -0.04 1.80 2.14 1v33A1 ARG 126 HG2 -0.01 -0.16 -0.09 -0.04 1.67 1.37 1v33A1 ARG 126 HG3 -0.01 -0.00 0.00 -0.04 1.67 1.62 1v33A1 ARG 126 HD2 0.01 0.08 -0.11 -0.04 3.22 3.16 1v33A1 ARG 126 HD3 0.01 -0.04 -0.10 -0.04 3.22 3.05 1v33A1 ASP 127 H -0.03 0.62 -0.15 -0.55 8.40 8.29 1v33A1 ASP 127 HA 0.00 -0.03 0.44 -0.75 4.63 4.30 1v33A1 ASP 127 HB2 0.00 0.14 0.08 -0.04 2.71 2.90 1v33A1 ASP 127 HB3 0.01 -0.03 0.02 -0.04 2.70 2.67 1v33A1 THR 128 H -0.01 0.51 -0.26 -0.55 8.28 7.97 1v33A1 THR 128 HA 0.02 0.08 0.43 -0.75 4.39 4.17 1v33A1 THR 128 HB 0.01 0.05 0.11 -0.04 4.32 4.45 1v33A1 THR 128 HG23 -0.13 -0.04 -0.13 -0.04 1.22 0.88 1v33A1 VAL 129 H -0.03 0.72 -0.13 -0.55 8.24 8.25 1v33A1 VAL 129 HA -0.03 -0.00 0.37 -0.75 4.13 3.72 1v33A1 VAL 129 HB -0.03 0.14 0.09 -0.04 2.12 2.28 1v33A1 VAL 129 HG13 -0.02 -0.06 -0.17 -0.04 0.97 0.68 1v33A1 VAL 129 HG23 -0.05 0.04 -0.15 -0.04 0.95 0.76 1v33A1 ILE 130 H -0.00 0.54 -0.14 -0.55 8.25 8.09 1v33A1 ILE 130 HA 0.01 -0.07 0.40 -0.75 4.18 3.78 1v33A1 ILE 130 HB 0.01 0.19 0.20 -0.04 1.89 2.24 1v33A1 ILE 130 HG12 0.01 -0.10 0.06 -0.04 1.49 1.41 1v33A1 ILE 130 HG13 -0.00 0.14 0.12 -0.04 1.21 1.43 1v33A1 ILE 130 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.81 1v33A1 ILE 130 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.78 1v33A1 ILE 131 H 0.02 0.68 -0.15 -0.55 8.25 8.25 1v33A1 ILE 131 HA 0.09 -0.01 0.37 -0.75 4.18 3.87 1v33A1 ILE 131 HB 0.04 0.11 0.19 -0.04 1.89 2.20 1v33A1 ILE 131 HG12 0.02 -0.10 -0.00 -0.04 1.49 1.38 1v33A1 ILE 131 HG13 0.02 0.17 0.12 -0.04 1.21 1.48 1v33A1 ILE 131 HG23 0.26 -0.02 -0.16 -0.04 0.93 0.96 1v33A1 ILE 131 HD13 -0.01 -0.00 0.04 -0.04 0.88 0.87 1v33A1 LEU 132 H 0.03 0.74 -0.06 -0.55 8.37 8.53 1v33A1 LEU 132 HA 0.20 -0.02 0.36 -0.75 4.35 4.15 1v33A1 LEU 132 HB2 0.03 0.09 0.16 -0.04 1.64 1.87 1v33A1 LEU 132 HB3 0.17 -0.10 -0.05 -0.04 1.64 1.62 1v33A1 LEU 132 HG -0.18 0.19 0.04 -0.04 1.64 1.65 1v33A1 LEU 132 HD13 -0.26 -0.03 -0.16 -0.04 0.93 0.43 1v33A1 LEU 132 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.69 1v33A1 ARG 133 H 0.06 0.63 -0.13 -0.55 8.46 8.47 1v33A1 ARG 133 HA 0.09 0.16 0.66 -0.75 4.34 4.51 1v33A1 ARG 133 HB2 0.04 -0.01 0.14 -0.04 1.90 2.02 1v33A1 ARG 133 HB3 0.03 -0.00 0.20 -0.04 1.80 1.99 1v33A1 ARG 133 HG2 0.01 -0.01 -0.31 -0.04 1.67 1.33 1v33A1 ARG 133 HG3 0.03 0.08 0.02 -0.04 1.67 1.76 1v33A1 ARG 133 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 1v33A1 ARG 133 HD3 0.01 -0.02 0.05 -0.04 3.22 3.21 1v33A1 GLU 134 H 0.03 0.61 0.17 -0.55 8.60 8.86 1v33A1 GLU 134 HA -0.03 0.07 0.54 -0.75 4.29 4.11 1v33A1 GLU 134 HB2 0.04 0.15 0.12 -0.04 2.09 2.36 1v33A1 GLU 134 HB3 0.01 -0.03 0.10 -0.04 1.99 2.02 1v33A1 GLU 134 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 1v33A1 GLU 134 HG3 0.02 -0.03 0.13 -0.04 2.34 2.42 1v33A1 GLU 135 H 0.05 0.55 -0.05 -0.55 8.60 8.61 1v33A1 GLU 135 HA 0.00 0.17 1.09 -0.75 4.29 4.79 1v33A1 GLU 135 HB2 0.26 0.16 0.10 -0.04 2.09 2.57 1v33A1 GLU 135 HB3 0.31 -0.13 0.05 -0.04 1.99 2.19 1v33A1 GLU 135 HG2 0.12 0.02 -0.07 -0.04 2.34 2.37 1v33A1 GLU 135 HG3 0.17 0.03 -0.01 -0.04 2.34 2.49 1v33A1 LEU 136 H 0.00 0.30 -0.04 -0.55 8.37 8.10 1v33A1 LEU 136 HA -0.20 0.18 0.95 -0.75 4.35 4.52 1v33A1 LEU 136 HB2 0.09 0.13 0.17 -0.04 1.64 1.98 1v33A1 LEU 136 HB3 -0.20 -0.07 0.15 -0.04 1.64 1.48 1v33A1 LEU 136 HG -0.07 0.01 -0.24 -0.04 1.64 1.30 1v33A1 LEU 136 HD13 0.17 -0.02 -0.04 -0.04 0.93 1.01 1v33A1 LEU 136 HD23 -0.80 0.03 -0.08 -0.04 0.89 -0.00 1v33A1 GLY 137 H -0.07 0.20 -0.21 -0.55 8.43 7.80 1v33A1 GLY 137 HA2 -0.05 0.15 0.32 -0.51 4.01 3.91 1v33A1 GLY 137 HA3 -0.11 -0.03 0.34 -0.51 4.01 3.70 1v33A1 PHE 138 H 0.04 0.61 -0.00 -0.55 8.34 8.44 1v33A1 PHE 138 HA 0.14 -0.02 0.69 -0.75 4.62 4.68 1v33A1 PHE 138 HB2 0.00 0.06 -0.10 -0.04 3.15 3.07 1v33A1 PHE 138 HB3 -0.03 -0.15 -0.09 -0.04 3.06 2.75 1v33A1 PHE 138 HD2 -0.09 -0.07 0.03 -0.04 7.28 7.10 1v33A1 PHE 138 HE2 -0.91 -0.05 -0.02 -0.04 7.38 6.36 1v33A1 PHE 138 HZ -0.59 0.00 -0.02 -0.04 7.32 6.67 1v33A1 ASN 139 H 0.19 0.07 0.21 -0.55 8.53 8.45 1v33A1 ASN 139 HA 0.05 0.26 0.94 -0.75 4.76 5.26 1v33A1 ASN 139 HB2 0.07 -0.04 0.07 -0.04 2.88 2.94 1v33A1 ASN 139 HB3 0.04 -0.00 0.14 -0.04 2.79 2.92 1v33A1 ASN 139 HD21 0.03 0.05 -0.02 -0.04 7.03 7.05 1v33A1 ASN 139 HD22 0.07 -0.08 0.04 -0.04 7.74 7.72 1v33A1 ASP 140 H 0.06 0.01 -0.05 -0.55 8.40 7.87 1v33A1 ASP 140 HA -0.11 0.28 0.94 -0.75 4.63 4.99 1v33A1 ASP 140 HB2 0.00 0.02 -0.06 -0.04 2.71 2.64 1v33A1 ASP 140 HB3 -0.03 -0.18 0.11 -0.04 2.70 2.55 1v33A1 ILE 141 H -0.17 0.32 -0.03 -0.55 8.25 7.82 1v33A1 ILE 141 HA -0.20 0.22 1.05 -0.75 4.18 4.50 1v33A1 ILE 141 HB -0.09 0.14 -0.02 -0.04 1.89 1.88 1v33A1 ILE 141 HG12 -0.05 -0.02 -0.23 -0.04 1.49 1.15 1v33A1 ILE 141 HG13 -0.01 -0.15 -0.43 -0.04 1.21 0.58 1v33A1 ILE 141 HG23 -0.06 -0.01 -0.25 -0.04 0.93 0.57 1v33A1 ILE 141 HD13 0.03 0.02 -0.12 -0.04 0.88 0.78 1v33A1 HIS 142 H -0.09 0.60 0.31 -0.55 8.41 8.67 1v33A1 HIS 142 HA -0.07 0.31 1.04 -0.75 4.63 5.15 1v33A1 HIS 142 HB2 -0.29 0.01 0.14 -0.04 3.26 3.09 1v33A1 HIS 142 HB3 0.13 -0.01 0.02 -0.04 3.20 3.30 1v33A1 HIS 142 HD2 -0.83 0.05 -0.15 -0.04 6.97 5.99 1v33A1 HIS 142 HE1 0.08 -0.03 -0.05 -0.04 7.75 7.71 1v33A1 ILE 143 H -0.17 0.64 0.32 -0.55 8.25 8.49 1v33A1 ILE 143 HA 0.04 0.30 1.15 -0.75 4.18 4.91 1v33A1 ILE 143 HB -0.14 -0.13 -0.01 -0.04 1.89 1.57 1v33A1 ILE 143 HG12 -0.08 -0.03 -0.36 -0.04 1.49 0.98 1v33A1 ILE 143 HG13 -0.07 -0.00 -0.25 -0.04 1.21 0.84 1v33A1 ILE 143 HG23 0.03 0.02 -0.17 -0.04 0.93 0.77 1v33A1 ILE 143 HD13 -0.01 0.04 -0.23 -0.04 0.88 0.65 1v33A1 ILE 144 H 0.11 0.77 0.39 -0.55 8.25 8.97 1v33A1 ILE 144 HA -0.03 0.13 1.08 -0.75 4.18 4.61 1v33A1 ILE 144 HB 0.15 -0.08 0.02 -0.04 1.89 1.94 1v33A1 ILE 144 HG12 0.29 0.07 -0.12 -0.04 1.49 1.68 1v33A1 ILE 144 HG13 0.27 -0.01 -0.17 -0.04 1.21 1.27 1v33A1 ILE 144 HG23 0.07 0.04 -0.40 -0.04 0.93 0.60 1v33A1 ILE 144 HD13 0.24 -0.09 -0.41 -0.04 0.88 0.58 1v33A1 TYR 145 H -0.06 1.00 0.26 -0.55 8.29 8.94 1v33A1 TYR 145 HA -0.63 0.13 0.87 -0.75 4.56 4.18 1v33A1 TYR 145 HB2 -0.56 0.02 0.07 -0.04 3.06 2.55 1v33A1 TYR 145 HB3 -0.16 -0.04 0.27 -0.04 2.98 3.00 1v33A1 TYR 145 HD2 -0.71 0.13 0.04 -0.04 7.15 6.56 1v33A1 TYR 145 HE2 -0.27 0.06 -0.06 -0.04 6.85 6.54 1v33A1 SER 146 H -0.77 0.49 0.11 -0.55 8.46 7.75 1v33A1 SER 146 HA -0.32 0.21 0.50 -0.75 4.49 4.12 1v33A1 SER 146 HB2 -0.41 0.01 -0.04 -0.04 3.95 3.47 1v33A1 SER 146 HB3 -1.32 0.04 -0.21 -0.04 3.93 2.41 1v33A1 GLY 147 H -1.61 0.17 -0.24 -0.55 8.43 6.20 1v33A1 GLY 147 HA2 -0.20 0.13 0.15 -0.51 4.01 3.57 1v33A1 GLY 147 HA3 -0.20 0.21 0.78 -0.51 4.01 4.29 1v33A1 ARG 148 H -0.39 0.11 -0.26 -0.55 8.46 7.38 1v33A1 ARG 148 HA -0.17 0.24 0.72 -0.75 4.34 4.38 1v33A1 ARG 148 HB2 -0.12 -0.00 -0.08 -0.04 1.90 1.66 1v33A1 ARG 148 HB3 -0.08 -0.06 0.07 -0.04 1.80 1.69 1v33A1 ARG 148 HG2 -0.26 0.14 -0.20 -0.04 1.67 1.30 1v33A1 ARG 148 HG3 -0.68 -0.06 -0.38 -0.04 1.67 0.51 1v33A1 ARG 148 HD2 -0.06 -0.00 -0.13 -0.04 3.22 2.99 1v33A1 ARG 148 HD3 -0.16 0.05 -0.18 -0.04 3.22 2.89 1v33A1 GLY 149 H -0.71 0.08 0.04 -0.55 8.43 7.30 1v33A1 GLY 149 HA2 -0.06 0.11 0.43 -0.51 4.01 3.97 1v33A1 GLY 149 HA3 -0.09 0.17 0.65 -0.51 4.01 4.23 1v33A1 TYR 150 H 0.10 0.76 0.37 -0.55 8.29 8.97 1v33A1 TYR 150 HA -0.19 0.12 1.19 -0.75 4.56 4.93 1v33A1 TYR 150 HB2 0.01 -0.01 0.01 -0.04 3.06 3.03 1v33A1 TYR 150 HB3 0.00 0.07 0.01 -0.04 2.98 3.02 1v33A1 TYR 150 HD2 0.00 -0.00 -0.23 -0.04 7.15 6.88 1v33A1 TYR 150 HE2 0.07 0.06 -0.12 -0.04 6.85 6.82 1v33A1 HIS 151 H 0.10 0.72 0.38 -0.55 8.41 9.07 1v33A1 HIS 151 HA 0.13 0.29 1.08 -0.75 4.63 5.38 1v33A1 HIS 151 HB2 0.09 -0.05 0.07 -0.04 3.26 3.33 1v33A1 HIS 151 HB3 0.10 0.06 -0.08 -0.04 3.20 3.23 1v33A1 HIS 151 HD2 0.06 0.14 -0.12 -0.04 6.97 7.00 1v33A1 HIS 151 HE1 0.05 -0.02 -0.12 -0.04 7.75 7.61 1v33A1 ILE 152 H 0.28 0.72 0.34 -0.55 8.25 9.03 1v33A1 ILE 152 HA 0.13 0.20 1.04 -0.75 4.18 4.80 1v33A1 ILE 152 HB 0.34 -0.04 0.13 -0.04 1.89 2.27 1v33A1 ILE 152 HG12 0.06 0.00 -0.11 -0.04 1.49 1.40 1v33A1 ILE 152 HG13 0.17 -0.05 -0.25 -0.04 1.21 1.04 1v33A1 ILE 152 HG23 0.05 0.00 -0.21 -0.04 0.93 0.74 1v33A1 ILE 152 HD13 0.04 0.00 -0.12 -0.04 0.88 0.75 1v33A1 ARG 153 H 0.08 0.82 0.29 -0.55 8.46 9.09 1v33A1 ARG 153 HA 0.01 0.25 0.97 -0.75 4.34 4.81 1v33A1 ARG 153 HB2 0.03 -0.05 0.11 -0.04 1.90 1.95 1v33A1 ARG 153 HB3 0.02 0.04 -0.13 -0.04 1.80 1.69 1v33A1 ARG 153 HG2 0.08 0.02 -0.28 -0.04 1.67 1.45 1v33A1 ARG 153 HG3 0.19 -0.02 -0.25 -0.04 1.67 1.55 1v33A1 ARG 153 HD2 0.39 -0.03 -0.13 -0.04 3.22 3.41 1v33A1 ARG 153 HD3 0.16 0.05 -0.14 -0.04 3.22 3.24 1v33A1 VAL 154 H -0.12 0.89 0.25 -0.55 8.24 8.71 1v33A1 VAL 154 HA -0.18 0.13 0.94 -0.75 4.13 4.26 1v33A1 VAL 154 HB -0.44 0.04 0.26 -0.04 2.12 1.94 1v33A1 VAL 154 HG13 -0.83 -0.05 -0.04 -0.04 0.97 0.01 1v33A1 VAL 154 HG23 -0.20 0.02 -0.11 -0.04 0.95 0.62 1v33A1 LEU 155 H -0.14 0.73 0.35 -0.55 8.37 8.77 1v33A1 LEU 155 HA -0.09 0.22 0.83 -0.75 4.35 4.55 1v33A1 LEU 155 HB2 -0.06 0.05 0.05 -0.04 1.64 1.65 1v33A1 LEU 155 HB3 0.01 -0.03 0.08 -0.04 1.64 1.65 1v33A1 LEU 155 HG -0.13 -0.05 -0.09 -0.04 1.64 1.33 1v33A1 LEU 155 HD13 0.10 0.02 -0.06 -0.04 0.93 0.96 1v33A1 LEU 155 HD23 -0.15 0.04 -0.43 -0.04 0.89 0.31 1v33A1 ASP 156 H -0.11 0.06 -0.02 -0.55 8.40 7.79 1v33A1 ASP 156 HA 0.05 0.05 0.46 -0.75 4.63 4.44 1v33A1 ASP 156 HB2 -0.08 0.02 0.11 -0.04 2.71 2.71 1v33A1 ASP 156 HB3 0.21 0.01 0.10 -0.04 2.70 2.98 1v33A1 GLU 157 H 0.10 0.13 0.23 -0.55 8.60 8.51 1v33A1 GLU 157 HA 0.01 0.18 0.38 -0.75 4.29 4.10 1v33A1 GLU 157 HB2 0.13 -0.06 0.15 -0.04 2.09 2.27 1v33A1 GLU 157 HB3 0.06 0.06 0.04 -0.04 1.99 2.11 1v33A1 GLU 157 HG2 0.06 -0.04 0.15 -0.04 2.34 2.46 1v33A1 GLU 157 HG3 0.04 0.02 0.07 -0.04 2.34 2.43 1v33A1 TRP 158 H 0.42 0.07 -0.13 -0.55 7.97 7.78 1v33A1 TRP 158 HA 0.04 0.12 0.42 -0.75 4.62 4.45 1v33A1 TRP 158 HB2 0.04 0.04 0.06 -0.04 3.23 3.33 1v33A1 TRP 158 HB3 0.03 -0.01 0.08 -0.04 3.23 3.29 1v33A1 TRP 158 HD1 0.05 -0.09 0.03 -0.04 7.22 7.16 1v33A1 TRP 158 HE1 -0.08 0.09 -0.01 -0.04 10.20 10.16 1v33A1 TRP 158 HE3 0.07 -0.03 -0.14 -0.04 7.59 7.45 1v33A1 TRP 158 HZ2 -0.98 0.27 -0.01 -0.04 7.44 6.68 1v33A1 TRP 158 HZ3 0.05 -0.03 -0.05 -0.04 7.13 7.06 1v33A1 TRP 158 HH2 -0.20 0.03 -0.00 -0.04 7.19 6.97 1v33A1 ALA 159 H -0.46 0.14 -0.43 -0.55 8.40 7.11 1v33A1 ALA 159 HA -0.53 0.04 0.44 -0.75 4.34 3.54 1v33A1 ALA 159 HB3 -0.53 0.04 0.04 -0.04 1.41 0.92 1v33A1 LEU 160 H -0.11 0.30 -0.24 -0.55 8.37 7.78 1v33A1 LEU 160 HA -0.05 0.43 0.31 -0.75 4.35 4.28 1v33A1 LEU 160 HB2 -0.08 0.14 0.08 -0.04 1.64 1.73 1v33A1 LEU 160 HB3 -0.14 -0.12 -0.01 -0.04 1.64 1.32 1v33A1 LEU 160 HG -0.08 0.15 -0.15 -0.04 1.64 1.52 1v33A1 LEU 160 HD13 -0.06 -0.01 -0.06 -0.04 0.93 0.76 1v33A1 LEU 160 HD23 -0.08 -0.01 -0.22 -0.04 0.89 0.54 1v33A1 LYS 161 H 0.06 0.21 -0.41 -0.55 8.42 7.72 1v33A1 LYS 161 HA 0.24 0.11 0.62 -0.75 4.32 4.54 1v33A1 LYS 161 HB2 0.16 0.04 0.03 -0.04 1.87 2.06 1v33A1 LYS 161 HB3 0.18 -0.07 0.09 -0.04 1.79 1.94 1v33A1 LYS 161 HG2 -0.06 0.03 -0.03 -0.04 1.46 1.36 1v33A1 LYS 161 HG3 -0.01 0.06 -0.01 -0.04 1.46 1.46 1v33A1 LYS 161 HD2 0.11 -0.03 -0.01 -0.04 1.69 1.71 1v33A1 LYS 161 HD3 0.07 -0.05 -0.01 -0.04 1.68 1.65 1v33A1 LYS 161 HE2 -0.03 0.03 -0.01 -0.04 2.99 2.94 1v33A1 LYS 161 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 1v33A1 LEU 162 H 0.10 0.37 -0.34 -0.55 8.37 7.95 1v33A1 LEU 162 HA 0.13 -0.12 0.39 -0.75 4.35 4.00 1v33A1 LEU 162 HB2 0.00 0.19 0.11 -0.04 1.64 1.90 1v33A1 LEU 162 HB3 0.04 -0.11 -0.01 -0.04 1.64 1.51 1v33A1 LEU 162 HG -0.02 0.15 0.22 -0.04 1.64 1.95 1v33A1 LEU 162 HD13 -0.14 -0.01 0.01 -0.04 0.93 0.75 1v33A1 LEU 162 HD23 0.26 -0.05 -0.01 -0.04 0.89 1.05 1v33A1 ASP 163 H 0.06 -0.02 0.21 -0.55 8.40 8.10 1v33A1 ASP 163 HA -0.11 0.22 0.60 -0.75 4.63 4.58 1v33A1 ASP 163 HB2 -0.08 -0.01 0.21 -0.04 2.71 2.79 1v33A1 ASP 163 HB3 -0.00 0.13 0.17 -0.04 2.70 2.95 1v33A1 SER 164 H -0.11 0.15 0.20 -0.55 8.46 8.15 1v33A1 SER 164 HA -0.07 0.23 0.44 -0.75 4.49 4.34 1v33A1 SER 164 HB2 -0.11 0.02 0.24 -0.04 3.95 4.06 1v33A1 SER 164 HB3 -0.07 -0.11 0.18 -0.04 3.93 3.90 1v33A1 LYS 165 H -0.03 0.10 -0.04 -0.55 8.42 7.90 1v33A1 LYS 165 HA -0.00 0.10 0.43 -0.75 4.32 4.09 1v33A1 LYS 165 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.87 1v33A1 LYS 165 HB3 0.01 0.05 0.01 -0.04 1.79 1.82 1v33A1 LYS 165 HG2 -0.01 0.05 0.04 -0.04 1.46 1.50 1v33A1 LYS 165 HG3 -0.02 -0.05 0.08 -0.04 1.46 1.43 1v33A1 LYS 165 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 1v33A1 LYS 165 HD3 -0.00 0.03 0.01 -0.04 1.68 1.68 1v33A1 LYS 165 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 1v33A1 LYS 165 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1v33A1 SER 166 H 0.01 0.10 -0.31 -0.55 8.46 7.72 1v33A1 SER 166 HA 0.06 0.05 0.43 -0.75 4.49 4.28 1v33A1 SER 166 HB2 0.06 0.12 0.09 -0.04 3.95 4.19 1v33A1 SER 166 HB3 0.11 0.05 0.04 -0.04 3.93 4.09 1v33A1 ARG 167 H -0.00 0.45 -0.25 -0.55 8.46 8.10 1v33A1 ARG 167 HA -0.01 0.02 0.45 -0.75 4.34 4.04 1v33A1 ARG 167 HB2 -0.06 0.10 0.13 -0.04 1.90 2.03 1v33A1 ARG 167 HB3 -0.12 0.07 -0.05 -0.04 1.80 1.66 1v33A1 ARG 167 HG2 -0.10 -0.07 0.01 -0.04 1.67 1.47 1v33A1 ARG 167 HG3 -0.03 0.01 -0.09 -0.04 1.67 1.51 1v33A1 ARG 167 HD2 -0.07 -0.14 -0.15 -0.04 3.22 2.82 1v33A1 ARG 167 HD3 -0.11 0.16 -0.01 -0.04 3.22 3.22 1v33A1 GLU 168 H -0.00 0.50 -0.13 -0.55 8.60 8.42 1v33A1 GLU 168 HA 0.01 0.03 0.37 -0.75 4.29 3.94 1v33A1 GLU 168 HB2 -0.00 0.02 0.08 -0.04 2.09 2.15 1v33A1 GLU 168 HB3 0.01 0.10 0.18 -0.04 1.99 2.23 1v33A1 GLU 168 HG2 0.03 -0.00 -0.24 -0.04 2.34 2.08 1v33A1 GLU 168 HG3 0.02 -0.02 0.02 -0.04 2.34 2.32 1v33A1 ARG 169 H 0.05 0.48 -0.24 -0.55 8.46 8.20 1v33A1 ARG 169 HA 0.09 0.02 0.44 -0.75 4.34 4.13 1v33A1 ARG 169 HB2 0.08 0.12 0.15 -0.04 1.90 2.21 1v33A1 ARG 169 HB3 0.10 -0.04 -0.02 -0.04 1.80 1.80 1v33A1 ARG 169 HG2 0.05 -0.04 0.01 -0.04 1.67 1.66 1v33A1 ARG 169 HG3 0.04 0.15 0.04 -0.04 1.67 1.86 1v33A1 ARG 169 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 1v33A1 ARG 169 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 1v33A1 ILE 170 H 0.10 0.52 -0.18 -0.55 8.25 8.14 1v33A1 ILE 170 HA 0.19 0.00 0.45 -0.75 4.18 4.07 1v33A1 ILE 170 HB 0.13 0.14 0.17 -0.04 1.89 2.29 1v33A1 ILE 170 HG12 0.18 -0.06 0.04 -0.04 1.49 1.61 1v33A1 ILE 170 HG13 0.14 0.16 0.10 -0.04 1.21 1.58 1v33A1 ILE 170 HG23 0.32 -0.02 -0.10 -0.04 0.93 1.09 1v33A1 ILE 170 HD13 0.19 -0.02 -0.03 -0.04 0.88 0.97 1v33A1 LEU 171 H 0.11 0.57 -0.25 -0.55 8.37 8.25 1v33A1 LEU 171 HA 0.19 0.00 0.36 -0.75 4.35 4.15 1v33A1 LEU 171 HB2 0.03 0.05 0.08 -0.04 1.64 1.77 1v33A1 LEU 171 HB3 0.05 0.17 0.15 -0.04 1.64 1.97 1v33A1 LEU 171 HG 0.00 0.03 -0.24 -0.04 1.64 1.39 1v33A1 LEU 171 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.72 1v33A1 LEU 171 HD23 0.03 -0.01 -0.00 -0.04 0.89 0.87 1v33A1 SER 172 H 0.12 0.49 -0.21 -0.55 8.46 8.31 1v33A1 SER 172 HA 0.11 0.04 0.25 -0.75 4.49 4.15 1v33A1 SER 172 HB2 0.15 0.15 0.08 -0.04 3.95 4.29 1v33A1 SER 172 HB3 0.14 -0.12 -0.16 -0.04 3.93 3.75 1v33A1 PHE 173 H 0.32 0.40 -0.45 -0.55 8.34 8.06 1v33A1 PHE 173 HA 0.38 -0.04 0.47 -0.75 4.62 4.67 1v33A1 PHE 173 HB2 0.18 0.02 0.10 -0.04 3.15 3.41 1v33A1 PHE 173 HB3 0.13 0.16 0.18 -0.04 3.06 3.49 1v33A1 PHE 173 HD2 0.16 0.02 -0.18 -0.04 7.28 7.24 1v33A1 PHE 173 HE2 0.12 -0.05 -0.10 -0.04 7.38 7.31 1v33A1 PHE 173 HZ 0.08 -0.08 -0.29 -0.04 7.32 6.98 1v33A1 VAL 174 H 0.24 0.62 0.02 -0.55 8.24 8.57 1v33A1 VAL 174 HA 0.09 -0.00 0.35 -0.75 4.13 3.81 1v33A1 VAL 174 HB -0.22 0.07 0.11 -0.04 2.12 2.03 1v33A1 VAL 174 HG13 -0.30 -0.01 -0.11 -0.04 0.97 0.50 1v33A1 VAL 174 HG23 -0.05 0.01 -0.00 -0.04 0.95 0.86 1v33A1 SER 175 H -0.03 0.54 -0.29 -0.55 8.46 8.13 1v33A1 SER 175 HA 0.20 0.14 0.63 -0.75 4.49 4.71 1v33A1 SER 175 HB2 0.21 0.25 -0.04 -0.04 3.95 4.33 1v33A1 SER 175 HB3 -0.11 -0.10 -0.00 -0.04 3.93 3.68 1v33A1 ALA 176 H -0.07 0.35 -0.67 -0.55 8.40 7.46 1v33A1 ALA 176 HA -0.25 -0.06 0.32 -0.75 4.34 3.61 1v33A1 ALA 176 HB3 -0.03 0.01 -0.14 -0.04 1.41 1.21 1v33A1 SER 177 H 0.21 0.57 -0.06 -0.55 8.46 8.63 1v33A1 SER 177 HA 0.22 0.28 0.80 -0.75 4.49 5.03 1v33A1 SER 177 HB2 0.10 -0.05 0.07 -0.04 3.95 4.03 1v33A1 SER 177 HB3 0.11 0.16 -0.21 -0.04 3.93 3.95 1v33A1 GLU 178 H 0.37 0.14 -0.10 -0.55 8.60 8.46 1v33A1 GLU 178 HA 0.06 0.11 0.52 -0.75 4.29 4.22 1v33A1 GLU 178 HB2 0.12 0.02 -0.07 -0.04 2.09 2.12 1v33A1 GLU 178 HB3 -0.25 -0.03 -0.00 -0.04 1.99 1.67 1v33A1 GLU 178 HG2 -0.11 -0.03 -0.18 -0.04 2.34 1.98 1v33A1 GLU 178 HG3 -0.01 0.00 0.01 -0.04 2.34 2.31 1v33A1 ILE 179 H 0.10 0.14 -0.14 -0.55 8.25 7.80 1v33A1 ILE 179 HA -0.21 0.03 0.62 -0.75 4.18 3.87 1v33A1 ILE 179 HB -0.09 0.07 0.04 -0.04 1.89 1.86 1v33A1 ILE 179 HG12 -0.61 0.02 -0.08 -0.04 1.49 0.78 1v33A1 ILE 179 HG13 -0.42 0.00 -0.09 -0.04 1.21 0.67 1v33A1 ILE 179 HG23 -1.02 -0.00 -0.26 -0.04 0.93 -0.39 1v33A1 ILE 179 HD13 -0.58 -0.03 -0.15 -0.04 0.88 0.08 1v33A1 GLU 180 H -0.08 -0.01 0.07 -0.55 8.60 8.03 1v33A1 GLU 180 HA 0.27 0.34 0.99 -0.75 4.29 5.14 1v33A1 GLU 180 HB2 0.04 -0.11 0.02 -0.04 2.09 2.00 1v33A1 GLU 180 HB3 0.10 0.01 -0.08 -0.04 1.99 1.97 1v33A1 GLU 180 HG2 0.12 0.07 -0.28 -0.04 2.34 2.21 1v33A1 GLU 180 HG3 0.07 0.00 -0.68 -0.04 2.34 1.69 1v33A1 ASP 181 H -0.02 0.03 0.13 -0.55 8.40 8.00 1v33A1 ASP 181 HA 0.09 0.17 0.51 -0.75 4.63 4.65 1v33A1 ASP 181 HB2 -0.03 -0.05 0.14 -0.04 2.71 2.74 1v33A1 ASP 181 HB3 0.02 -0.09 0.08 -0.04 2.70 2.67 1v33A1 VAL 182 H 0.12 0.24 0.21 -0.55 8.24 8.26 1v33A1 VAL 182 HA 0.31 0.22 0.37 -0.75 4.13 4.27 1v33A1 VAL 182 HB 0.07 -0.05 0.09 -0.04 2.12 2.19 1v33A1 VAL 182 HG13 0.06 0.00 -0.22 -0.04 0.97 0.77 1v33A1 VAL 182 HG23 0.09 0.06 0.10 -0.04 0.95 1.16 1v33A1 GLU 183 H 0.05 0.10 -0.22 -0.55 8.60 7.98 1v33A1 GLU 183 HA 0.03 0.08 0.35 -0.75 4.29 3.99 1v33A1 GLU 183 HB2 0.01 0.04 0.07 -0.04 2.09 2.16 1v33A1 GLU 183 HB3 -0.01 -0.01 -0.01 -0.04 1.99 1.92 1v33A1 GLU 183 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.31 1v33A1 GLU 183 HG3 -0.03 0.02 -0.14 -0.04 2.34 2.15 1v33A1 GLU 184 H -0.04 0.29 -0.41 -0.55 8.60 7.89 1v33A1 GLU 184 HA -0.14 0.06 0.45 -0.75 4.29 3.90 1v33A1 GLU 184 HB2 -0.37 0.20 0.01 -0.04 2.09 1.88 1v33A1 GLU 184 HB3 -0.37 0.01 -0.03 -0.04 1.99 1.55 1v33A1 GLU 184 HG2 -0.15 0.03 0.01 -0.04 2.34 2.19 1v33A1 GLU 184 HG3 -0.11 -0.11 0.07 -0.04 2.34 2.15 1v33A1 PHE 185 H 0.05 0.42 -0.14 -0.55 8.34 8.12 1v33A1 PHE 185 HA 0.15 0.04 0.40 -0.75 4.62 4.46 1v33A1 PHE 185 HB2 0.11 0.11 0.15 -0.04 3.15 3.48 1v33A1 PHE 185 HB3 0.22 -0.04 -0.02 -0.04 3.06 3.18 1v33A1 PHE 185 HD2 0.34 -0.03 -0.18 -0.04 7.28 7.37 1v33A1 PHE 185 HE2 -0.05 0.08 -0.19 -0.04 7.38 7.18 1v33A1 PHE 185 HZ 0.26 0.20 -0.11 -0.04 7.32 7.63 1v33A1 ARG 186 H 0.13 0.61 -0.16 -0.55 8.46 8.49 1v33A1 ARG 186 HA 0.06 0.01 0.34 -0.75 4.34 3.99 1v33A1 ARG 186 HB2 0.03 0.11 0.12 -0.04 1.90 2.12 1v33A1 ARG 186 HB3 0.02 -0.04 -0.06 -0.04 1.80 1.68 1v33A1 ARG 186 HG2 0.01 -0.05 -0.05 -0.04 1.67 1.54 1v33A1 ARG 186 HG3 0.06 0.21 -0.06 -0.04 1.67 1.84 1v33A1 ARG 186 HD2 0.02 -0.04 -0.08 -0.04 3.22 3.08 1v33A1 ARG 186 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.12 1v33A1 LYS 187 H -0.00 0.46 -0.24 -0.55 8.42 8.09 1v33A1 LYS 187 HA -0.01 0.02 0.40 -0.75 4.32 3.98 1v33A1 LYS 187 HB2 -0.09 0.14 0.15 -0.04 1.87 2.03 1v33A1 LYS 187 HB3 -0.07 -0.04 0.01 -0.04 1.79 1.65 1v33A1 LYS 187 HG2 -0.03 -0.06 0.03 -0.04 1.46 1.36 1v33A1 LYS 187 HG3 -0.04 0.30 0.13 -0.04 1.46 1.81 1v33A1 LYS 187 HD2 -0.06 -0.02 0.00 -0.04 1.69 1.57 1v33A1 LYS 187 HD3 -0.05 -0.03 -0.01 -0.04 1.68 1.55 1v33A1 LYS 187 HE2 -0.12 0.03 0.02 -0.04 2.99 2.88 1v33A1 LYS 187 HE3 -0.09 -0.02 -0.02 -0.04 2.99 2.82 1v33A1 LEU 188 H -0.01 0.51 -0.20 -0.55 8.37 8.13 1v33A1 LEU 188 HA -0.07 -0.03 0.40 -0.75 4.35 3.91 1v33A1 LEU 188 HB2 0.26 0.10 0.11 -0.04 1.64 2.07 1v33A1 LEU 188 HB3 -0.14 0.00 -0.06 -0.04 1.64 1.40 1v33A1 LEU 188 HG -0.37 0.22 0.04 -0.04 1.64 1.49 1v33A1 LEU 188 HD13 -1.05 -0.02 -0.11 -0.04 0.93 -0.28 1v33A1 LEU 188 HD23 -0.71 -0.02 -0.02 -0.04 0.89 0.09 1v33A1 LEU 189 H 0.24 0.77 -0.14 -0.55 8.37 8.70 1v33A1 LEU 189 HA 0.27 0.01 0.33 -0.75 4.35 4.21 1v33A1 LEU 189 HB2 0.05 0.11 0.10 -0.04 1.64 1.85 1v33A1 LEU 189 HB3 -0.04 -0.11 0.02 -0.04 1.64 1.47 1v33A1 LEU 189 HG 0.15 0.07 -0.02 -0.04 1.64 1.80 1v33A1 LEU 189 HD13 -0.25 -0.03 -0.18 -0.04 0.93 0.43 1v33A1 LEU 189 HD23 -0.38 -0.01 -0.04 -0.04 0.89 0.42 1v33A1 LEU 190 H 0.07 0.28 -0.55 -0.55 8.37 7.62 1v33A1 LEU 190 HA 0.03 0.08 0.74 -0.75 4.35 4.45 1v33A1 LEU 190 HB2 0.02 -0.02 0.06 -0.04 1.64 1.65 1v33A1 LEU 190 HB3 0.02 0.07 0.18 -0.04 1.64 1.87 1v33A1 LEU 190 HG 0.01 0.02 -0.17 -0.04 1.64 1.45 1v33A1 LEU 190 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1v33A1 LEU 190 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 1v33A1 ASN 191 H 0.03 0.66 0.15 -0.55 8.53 8.83 1v33A1 ASN 191 HA 0.03 0.22 1.04 -0.75 4.76 5.30 1v33A1 ASN 191 HB2 -0.02 0.04 0.04 -0.04 2.88 2.90 1v33A1 ASN 191 HB3 -0.01 -0.04 0.11 -0.04 2.79 2.81 1v33A1 ASN 191 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.93 1v33A1 ASN 191 HD22 -0.03 0.02 0.03 -0.04 7.74 7.72 1v33A1 LYS 192 H 0.08 0.61 0.10 -0.55 8.42 8.66 1v33A1 LYS 192 HA 0.08 0.17 0.92 -0.75 4.32 4.74 1v33A1 LYS 192 HB2 -0.10 0.00 0.19 -0.04 1.87 1.93 1v33A1 LYS 192 HB3 0.03 -0.07 0.20 -0.04 1.79 1.90 1v33A1 LYS 192 HG2 -0.07 -0.06 -0.33 -0.04 1.46 0.95 1v33A1 LYS 192 HG3 -0.19 -0.01 -0.05 -0.04 1.46 1.17 1v33A1 LYS 192 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.61 1v33A1 LYS 192 HD3 0.01 0.32 0.00 -0.04 1.68 1.97 1v33A1 LYS 192 HE2 -0.05 -0.01 -0.09 -0.04 2.99 2.81 1v33A1 LYS 192 HE3 -0.08 -0.03 -0.04 -0.04 2.99 2.79 1v33A1 ARG 193 H 0.16 0.22 -0.19 -0.55 8.46 8.09 1v33A1 ARG 193 HA 0.48 0.09 0.32 -0.75 4.34 4.47 1v33A1 ARG 193 HB2 0.15 -0.04 -0.00 -0.04 1.90 1.97 1v33A1 ARG 193 HB3 0.17 -0.02 0.02 -0.04 1.80 1.93 1v33A1 ARG 193 HG2 0.14 0.26 0.04 -0.04 1.67 2.07 1v33A1 ARG 193 HG3 0.12 -0.03 -0.16 -0.04 1.67 1.55 1v33A1 ARG 193 HD2 0.05 0.07 0.06 -0.04 3.22 3.36 1v33A1 ARG 193 HD3 0.07 -0.06 -0.01 -0.04 3.22 3.18 1v33A1 GLY 194 H 0.18 0.11 -0.27 -0.55 8.43 7.89 1v33A1 GLY 194 HA2 0.17 0.10 0.37 -0.51 4.01 4.13 1v33A1 GLY 194 HA3 0.13 0.04 0.23 -0.51 4.01 3.91 1v33A1 TRP 195 H 0.32 0.39 -0.42 -0.55 7.97 7.71 1v33A1 TRP 195 HA -0.03 0.00 0.37 -0.75 4.62 4.21 1v33A1 TRP 195 HB2 -0.11 -0.07 0.14 -0.04 3.23 3.15 1v33A1 TRP 195 HB3 -0.33 0.16 0.13 -0.04 3.23 3.14 1v33A1 TRP 195 HD1 -0.08 -0.02 0.04 -0.04 7.22 7.12 1v33A1 TRP 195 HE1 -0.09 -0.04 0.00 -0.04 10.20 10.03 1v33A1 TRP 195 HE3 -1.96 0.02 -0.16 -0.04 7.59 5.46 1v33A1 TRP 195 HZ2 -0.11 -0.05 -0.08 -0.04 7.44 7.15 1v33A1 TRP 195 HZ3 -0.82 0.02 -0.10 -0.04 7.13 6.19 1v33A1 TRP 195 HH2 -0.04 0.02 -0.11 -0.04 7.19 7.02 1v33A1 PHE 196 H 0.42 0.27 -0.22 -0.55 8.34 8.25 1v33A1 PHE 196 HA -0.27 0.03 0.34 -0.75 4.62 3.96 1v33A1 PHE 196 HB2 0.29 0.09 0.01 -0.04 3.15 3.50 1v33A1 PHE 196 HB3 0.42 0.01 0.01 -0.04 3.06 3.46 1v33A1 PHE 196 HD2 0.14 0.10 -0.00 -0.04 7.28 7.48 1v33A1 PHE 196 HE2 0.21 -0.02 -0.34 -0.04 7.38 7.19 1v33A1 PHE 196 HZ 0.43 -0.05 -0.07 -0.04 7.32 7.60 1v33A1 VAL 197 H 0.14 0.27 -0.57 -0.55 8.24 7.53 1v33A1 VAL 197 HA 0.04 0.23 0.76 -0.75 4.13 4.40 1v33A1 VAL 197 HB 0.11 -0.02 0.06 -0.04 2.12 2.23 1v33A1 VAL 197 HG13 0.04 0.02 0.16 -0.04 0.97 1.16 1v33A1 VAL 197 HG23 0.24 -0.05 -0.17 -0.04 0.95 0.93 1v33A1 LEU 198 H -0.15 0.33 -0.15 -0.55 8.37 7.85 1v33A1 LEU 198 HA -0.06 -0.08 0.42 -0.75 4.35 3.87 1v33A1 LEU 198 HB2 -0.27 0.07 0.14 -0.04 1.64 1.54 1v33A1 LEU 198 HB3 -0.09 -0.08 0.08 -0.04 1.64 1.51 1v33A1 LEU 198 HG -0.09 0.12 0.16 -0.04 1.64 1.79 1v33A1 LEU 198 HD13 -0.05 -0.03 0.06 -0.04 0.93 0.87 1v33A1 LEU 198 HD23 0.01 -0.03 0.01 -0.04 0.89 0.84 1v33A1 ASN 199 H -0.11 0.02 0.21 -0.55 8.53 8.10 1v33A1 ASN 199 HA -0.20 0.19 0.41 -0.75 4.76 4.40 1v33A1 ASN 199 HB2 -0.32 -0.10 0.12 -0.04 2.88 2.54 1v33A1 ASN 199 HB3 -0.45 0.00 0.06 -0.04 2.79 2.36 1v33A1 ASN 199 HD21 -0.06 0.01 0.06 -0.04 7.03 6.99 1v33A1 ASN 199 HD22 -0.08 -0.07 0.08 -0.04 7.74 7.62 1v33A1 HIS 200 H -0.07 0.01 -0.10 -0.55 8.41 7.70 1v33A1 HIS 200 HA -0.02 0.28 0.94 -0.75 4.63 5.08 1v33A1 HIS 200 HB2 0.00 -0.06 0.02 -0.04 3.26 3.19 1v33A1 HIS 200 HB3 0.02 -0.04 0.15 -0.04 3.20 3.29 1v33A1 HIS 200 HD2 -0.01 -0.05 -0.03 -0.04 6.97 6.84 1v33A1 HIS 200 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 1v33A1 GLY 201 H 0.20 0.17 0.16 -0.55 8.43 8.41 1v33A1 GLY 201 HA2 0.30 0.09 0.36 -0.51 4.01 4.25 1v33A1 GLY 201 HA3 0.16 0.11 0.63 -0.51 4.01 4.39 1v33A1 TYR 202 H 0.34 0.12 0.17 -0.55 8.29 8.36 1v33A1 TYR 202 HA -0.68 0.07 0.39 -0.75 4.56 3.59 1v33A1 TYR 202 HB2 0.10 -0.01 0.14 -0.04 3.06 3.25 1v33A1 TYR 202 HB3 0.12 0.05 0.10 -0.04 2.98 3.21 1v33A1 TYR 202 HD2 -0.09 0.02 -0.11 -0.04 7.15 6.93 1v33A1 TYR 202 HE2 0.15 0.07 -0.02 -0.04 6.85 7.01 1v33A1 PRO 203 HA -0.57 -0.02 0.38 -0.51 4.44 3.71 1v33A1 PRO 203 HB2 -0.40 0.23 -0.09 -0.04 2.28 1.98 1v33A1 PRO 203 HB3 -0.75 0.11 0.05 -0.04 2.02 1.39 1v33A1 PRO 203 HG2 -0.85 0.05 0.10 -0.04 2.03 1.30 1v33A1 PRO 203 HG3 -2.42 -0.08 -0.01 -0.04 2.03 -0.52 1v33A1 PRO 203 HD2 -0.16 0.24 -0.09 -0.04 3.68 3.64 1v33A1 PRO 203 HD3 -0.05 -0.06 0.12 -0.04 3.65 3.62 1v33A1 ARG 204 H -0.16 0.27 -0.60 -0.55 8.46 7.42 1v33A1 ARG 204 HA -0.16 0.15 0.39 -0.75 4.34 3.97 1v33A1 ARG 204 HB2 -0.06 0.16 -0.11 -0.04 1.90 1.85 1v33A1 ARG 204 HB3 -0.02 -0.02 0.00 -0.04 1.80 1.73 1v33A1 ARG 204 HG2 -0.06 -0.10 -0.17 -0.04 1.67 1.30 1v33A1 ARG 204 HG3 -0.09 0.09 0.05 -0.04 1.67 1.68 1v33A1 ARG 204 HD2 0.07 0.17 0.08 -0.04 3.22 3.49 1v33A1 ARG 204 HD3 0.06 -0.10 -0.06 -0.04 3.22 3.08 1v33A1 ALA 205 H -0.25 0.27 -0.12 -0.55 8.40 7.76 1v33A1 ALA 205 HA -0.13 0.00 0.42 -0.75 4.34 3.88 1v33A1 ALA 205 HB3 -0.48 0.03 0.10 -0.04 1.41 1.02 1v33A1 PHE 206 H -0.28 0.57 -0.20 -0.55 8.34 7.88 1v33A1 PHE 206 HA -0.16 0.04 0.39 -0.75 4.62 4.15 1v33A1 PHE 206 HB2 -0.18 -0.07 0.05 -0.04 3.15 2.90 1v33A1 PHE 206 HB3 -0.25 0.18 0.17 -0.04 3.06 3.11 1v33A1 PHE 206 HD2 0.09 0.11 -0.03 -0.04 7.28 7.41 1v33A1 PHE 206 HE2 -0.31 0.04 -0.05 -0.04 7.38 7.03 1v33A1 PHE 206 HZ -1.41 -0.08 -0.03 -0.04 7.32 5.76 1v33A1 ARG 207 H -0.12 0.72 -0.05 -0.55 8.46 8.45 1v33A1 ARG 207 HA -0.36 -0.07 0.40 -0.75 4.34 3.55 1v33A1 ARG 207 HB2 -0.24 0.11 0.21 -0.04 1.90 1.94 1v33A1 ARG 207 HB3 -0.37 -0.01 0.06 -0.04 1.80 1.43 1v33A1 ARG 207 HG2 -0.99 -0.19 -0.02 -0.04 1.67 0.44 1v33A1 ARG 207 HG3 -0.22 0.13 0.09 -0.04 1.67 1.63 1v33A1 ARG 207 HD2 -0.56 0.12 0.09 -0.04 3.22 2.84 1v33A1 ARG 207 HD3 -0.72 -0.09 0.01 -0.04 3.22 2.37 1v33A1 LEU 208 H -0.13 0.64 -0.16 -0.55 8.37 8.18 1v33A1 LEU 208 HA -0.04 -0.00 0.44 -0.75 4.35 4.00 1v33A1 LEU 208 HB2 -0.05 0.14 0.19 -0.04 1.64 1.88 1v33A1 LEU 208 HB3 0.00 -0.08 -0.00 -0.04 1.64 1.51 1v33A1 LEU 208 HG -0.03 -0.08 0.04 -0.04 1.64 1.54 1v33A1 LEU 208 HD13 -0.10 0.14 0.02 -0.04 0.93 0.95 1v33A1 LEU 208 HD23 -0.02 -0.03 -0.02 -0.04 0.89 0.78 1v33A1 ARG 209 H -0.06 0.64 -0.11 -0.55 8.46 8.38 1v33A1 ARG 209 HA 0.16 -0.02 0.46 -0.75 4.34 4.18 1v33A1 ARG 209 HB2 -0.03 0.10 0.09 -0.04 1.90 2.02 1v33A1 ARG 209 HB3 0.13 -0.06 0.03 -0.04 1.80 1.85 1v33A1 ARG 209 HG2 -0.00 0.27 0.02 -0.04 1.67 1.91 1v33A1 ARG 209 HG3 0.07 0.07 -0.25 -0.04 1.67 1.52 1v33A1 ARG 209 HD2 0.27 -0.06 0.03 -0.04 3.22 3.43 1v33A1 ARG 209 HD3 0.11 -0.11 -0.09 -0.04 3.22 3.09 1v33A1 PHE 210 H -0.10 0.65 -0.17 -0.55 8.34 8.17 1v33A1 PHE 210 HA 0.01 -0.02 0.43 -0.75 4.62 4.29 1v33A1 PHE 210 HB2 -0.78 0.08 0.07 -0.04 3.15 2.48 1v33A1 PHE 210 HB3 -0.20 0.13 0.10 -0.04 3.06 3.05 1v33A1 PHE 210 HD2 0.13 0.05 -0.12 -0.04 7.28 7.30 1v33A1 PHE 210 HE2 0.49 -0.01 -0.16 -0.04 7.38 7.65 1v33A1 PHE 210 HZ 0.63 -0.04 -0.08 -0.04 7.32 7.79 1v33A1 GLY 211 H 0.12 0.58 -0.26 -0.55 8.43 8.32 1v33A1 GLY 211 HA2 0.29 -0.05 0.39 -0.51 4.01 4.13 1v33A1 GLY 211 HA3 0.28 0.09 0.30 -0.51 4.01 4.17 1v33A1 TYR 212 H 0.24 0.45 -0.15 -0.55 8.29 8.28 1v33A1 TYR 212 HA -0.03 -0.02 0.33 -0.75 4.56 4.08 1v33A1 TYR 212 HB2 0.00 0.00 0.08 -0.04 3.06 3.11 1v33A1 TYR 212 HB3 0.10 0.17 0.13 -0.04 2.98 3.34 1v33A1 TYR 212 HD2 -0.01 0.00 -0.18 -0.04 7.15 6.92 1v33A1 TYR 212 HE2 -0.21 0.01 -0.04 -0.04 6.85 6.57 1v33A1 PHE 213 H 0.29 0.47 -0.29 -0.55 8.34 8.25 1v33A1 PHE 213 HA -0.12 -0.00 0.41 -0.75 4.62 4.15 1v33A1 PHE 213 HB2 0.11 0.02 0.12 -0.04 3.15 3.35 1v33A1 PHE 213 HB3 -0.16 0.13 0.24 -0.04 3.06 3.24 1v33A1 PHE 213 HD2 -0.53 0.06 -0.00 -0.04 7.28 6.77 1v33A1 PHE 213 HE2 0.15 -0.04 -0.11 -0.04 7.38 7.33 1v33A1 PHE 213 HZ 0.15 -0.05 -0.06 -0.04 7.32 7.32 1v33A1 ILE 214 H -0.24 0.88 0.07 -0.55 8.25 8.41 1v33A1 ILE 214 HA -0.68 -0.05 0.31 -0.75 4.18 3.00 1v33A1 ILE 214 HB -0.63 0.04 0.09 -0.04 1.89 1.35 1v33A1 ILE 214 HG12 0.16 -0.05 -0.02 -0.04 1.49 1.53 1v33A1 ILE 214 HG13 -0.07 0.01 0.05 -0.04 1.21 1.15 1v33A1 ILE 214 HG23 0.05 0.03 -0.04 -0.04 0.93 0.93 1v33A1 ILE 214 HD13 0.08 -0.02 -0.03 -0.04 0.88 0.87 1v33A1 LEU 215 H -0.28 0.42 -0.47 -0.55 8.37 7.50 1v33A1 LEU 215 HA -0.23 0.09 0.67 -0.75 4.35 4.12 1v33A1 LEU 215 HB2 -0.35 0.12 0.02 -0.04 1.64 1.40 1v33A1 LEU 215 HB3 -0.30 -0.08 0.11 -0.04 1.64 1.33 1v33A1 LEU 215 HG -0.27 0.13 -0.01 -0.04 1.64 1.45 1v33A1 LEU 215 HD13 -0.92 -0.03 -0.04 -0.04 0.93 -0.09 1v33A1 LEU 215 HD23 -0.20 -0.01 -0.13 -0.04 0.89 0.50 1v33A1 ARG 216 H -0.44 0.40 -0.21 -0.55 8.46 7.66 1v33A1 ARG 216 HA -0.29 0.15 0.91 -0.75 4.34 4.36 1v33A1 ARG 216 HB2 -0.46 0.08 -0.02 -0.04 1.90 1.46 1v33A1 ARG 216 HB3 -0.34 -0.03 -0.11 -0.04 1.80 1.28 1v33A1 ARG 216 HG2 -0.35 -0.05 -0.20 -0.04 1.67 1.03 1v33A1 ARG 216 HG3 -0.51 0.03 -0.36 -0.04 1.67 0.78 1v33A1 ARG 216 HD2 -1.35 0.13 -0.16 -0.04 3.22 1.80 1v33A1 ARG 216 HD3 -0.44 -0.12 -0.33 -0.04 3.22 2.29 1v33A1 ILE 217 H -0.60 0.43 0.14 -0.55 8.25 7.66 1v33A1 ILE 217 HA -0.57 -0.02 0.43 -0.75 4.18 3.27 1v33A1 ILE 217 HB -1.37 0.08 0.03 -0.04 1.89 0.59 1v33A1 ILE 217 HG12 -0.14 -0.03 -0.10 -0.04 1.49 1.18 1v33A1 ILE 217 HG13 -0.17 0.04 -0.06 -0.04 1.21 0.99 1v33A1 ILE 217 HG23 -0.54 0.00 -0.12 -0.04 0.93 0.23 1v33A1 ILE 217 HD13 -0.20 -0.01 -0.00 -0.04 0.88 0.63 1v33A1 LYS 218 H -0.36 0.06 0.21 -0.55 8.42 7.77 1v33A1 LYS 218 HA -0.08 0.27 0.90 -0.75 4.32 4.65 1v33A1 LYS 218 HB2 0.13 -0.06 0.12 -0.04 1.87 2.01 1v33A1 LYS 218 HB3 0.05 -0.09 0.13 -0.04 1.79 1.83 1v33A1 LYS 218 HG2 -0.16 0.25 -0.08 -0.04 1.46 1.43 1v33A1 LYS 218 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 1v33A1 LYS 218 HD2 -0.04 -0.12 0.05 -0.04 1.69 1.53 1v33A1 LYS 218 HD3 -0.10 0.12 -0.04 -0.04 1.68 1.62 1v33A1 LYS 218 HE2 -0.07 -0.03 0.00 -0.04 2.99 2.85 1v33A1 LYS 218 HE3 -0.08 -0.06 -0.01 -0.04 2.99 2.80 1v33A1 LEU 219 H 0.01 0.20 0.14 -0.55 8.37 8.18 1v33A1 LEU 219 HA 0.04 0.06 0.32 -0.75 4.35 4.01 1v33A1 LEU 219 HB2 0.01 0.06 0.12 -0.04 1.64 1.79 1v33A1 LEU 219 HB3 0.02 0.05 0.13 -0.04 1.64 1.80 1v33A1 LEU 219 HG 0.03 -0.02 -0.20 -0.04 1.64 1.40 1v33A1 LEU 219 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.87 1v33A1 LEU 219 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1v33A1 PRO 220 HA 0.03 0.04 0.41 -0.51 4.44 4.41 1v33A1 PRO 220 HB2 -0.03 0.06 0.00 -0.04 2.28 2.28 1v33A1 PRO 220 HB3 -0.02 0.06 0.06 -0.04 2.02 2.07 1v33A1 PRO 220 HG2 0.04 0.11 0.04 -0.04 2.03 2.18 1v33A1 PRO 220 HG3 0.02 0.04 0.06 -0.04 2.03 2.11 1v33A1 PRO 220 HD2 0.13 0.08 -0.11 -0.04 3.68 3.74 1v33A1 PRO 220 HD3 0.05 0.07 0.13 -0.04 3.65 3.86 1v33A1 HIS 221 H 0.33 0.22 -0.28 -0.55 8.41 8.12 1v33A1 HIS 221 HA 0.12 0.07 0.40 -0.75 4.63 4.46 1v33A1 HIS 221 HB2 0.09 0.14 0.12 -0.04 3.26 3.57 1v33A1 HIS 221 HB3 0.27 0.03 -0.03 -0.04 3.20 3.43 1v33A1 HIS 221 HD2 0.52 0.04 0.01 -0.04 6.97 7.49 1v33A1 HIS 221 HE1 0.03 0.04 0.03 -0.04 7.75 7.80 1v33A1 LEU 222 H 0.17 0.39 -0.14 -0.55 8.37 8.24 1v33A1 LEU 222 HA 0.18 0.07 0.39 -0.75 4.35 4.23 1v33A1 LEU 222 HB2 0.08 0.08 0.10 -0.04 1.64 1.86 1v33A1 LEU 222 HB3 0.09 -0.07 -0.03 -0.04 1.64 1.59 1v33A1 LEU 222 HG 0.06 0.18 -0.12 -0.04 1.64 1.73 1v33A1 LEU 222 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.82 1v33A1 LEU 222 HD23 0.18 -0.01 -0.10 -0.04 0.89 0.93 1v33A1 ILE 223 H 0.07 0.56 -0.08 -0.55 8.25 8.25 1v33A1 ILE 223 HA 0.04 0.24 0.46 -0.75 4.18 4.17 1v33A1 ILE 223 HB 0.03 0.07 0.12 -0.04 1.89 2.07 1v33A1 ILE 223 HG12 0.03 0.00 -0.03 -0.04 1.49 1.45 1v33A1 ILE 223 HG13 0.04 0.07 0.01 -0.04 1.21 1.29 1v33A1 ILE 223 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 1v33A1 ILE 223 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 1v33A1 ASN 224 H 0.05 0.64 -0.13 -0.55 8.53 8.54 1v33A1 ASN 224 HA 0.02 -0.01 0.44 -0.75 4.76 4.46 1v33A1 ASN 224 HB2 0.03 0.11 0.19 -0.04 2.88 3.18 1v33A1 ASN 224 HB3 0.03 -0.03 0.02 -0.04 2.79 2.76 1v33A1 ASN 224 HD21 -0.04 -0.06 -0.02 -0.04 7.03 6.87 1v33A1 ASN 224 HD22 -0.08 -0.01 -0.08 -0.04 7.74 7.53 1v33A1 ALA 225 H 0.09 0.30 -0.61 -0.55 8.40 7.64 1v33A1 ALA 225 HA 0.06 0.07 0.59 -0.75 4.34 4.31 1v33A1 ALA 225 HB3 0.13 0.02 0.11 -0.04 1.41 1.62 1v33A1 GLY 226 H 0.04 0.51 -0.56 -0.55 8.43 7.88 1v33A1 GLY 226 HA2 0.03 0.01 0.25 -0.51 4.01 3.79 1v33A1 GLY 226 HA3 0.03 0.04 0.51 -0.51 4.01 4.07 1v33A1 ILE 227 H 0.05 0.51 -0.04 -0.55 8.25 8.22 1v33A1 ILE 227 HA 0.01 0.06 0.73 -0.75 4.18 4.23 1v33A1 ILE 227 HB 0.06 0.02 -0.13 -0.04 1.89 1.79 1v33A1 ILE 227 HG12 0.01 -0.03 -0.04 -0.04 1.49 1.39 1v33A1 ILE 227 HG13 0.06 0.09 -0.22 -0.04 1.21 1.10 1v33A1 ILE 227 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 1v33A1 ILE 227 HD13 0.09 -0.02 -0.09 -0.04 0.88 0.81 1v33A1 ARG 228 H 0.01 0.13 0.12 -0.55 8.46 8.16 1v33A1 ARG 228 HA 0.01 0.10 0.37 -0.75 4.34 4.07 1v33A1 ARG 228 HB2 0.00 -0.07 0.12 -0.04 1.90 1.92 1v33A1 ARG 228 HB3 0.01 -0.08 0.06 -0.04 1.80 1.74 1v33A1 ARG 228 HG2 0.00 0.05 0.06 -0.04 1.67 1.75 1v33A1 ARG 228 HG3 0.00 0.08 0.12 -0.04 1.67 1.83 1v33A1 ARG 228 HD2 -0.01 0.03 0.06 -0.04 3.22 3.26 1v33A1 ARG 228 HD3 -0.00 -0.03 0.04 -0.04 3.22 3.19 1v33A1 LYS 229 H 0.01 0.18 0.18 -0.55 8.42 8.24 1v33A1 LYS 229 HA 0.02 0.13 0.36 -0.75 4.32 4.08 1v33A1 LYS 229 HB2 0.01 0.08 0.14 -0.04 1.87 2.06 1v33A1 LYS 229 HB3 0.01 -0.06 0.15 -0.04 1.79 1.85 1v33A1 LYS 229 HG2 0.01 -0.01 -0.27 -0.04 1.46 1.15 1v33A1 LYS 229 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1v33A1 LYS 229 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 1v33A1 LYS 229 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1v33A1 LYS 229 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 1v33A1 LYS 229 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1v33A1 SER 230 H 0.01 0.09 -0.12 -0.55 8.46 7.89 1v33A1 SER 230 HA 0.01 0.09 0.35 -0.75 4.49 4.19 1v33A1 SER 230 HB2 0.01 0.08 -0.01 -0.04 3.95 3.98 1v33A1 SER 230 HB3 0.01 0.02 0.08 -0.04 3.93 4.00 1v33A1 ILE 231 H 0.01 0.03 -0.28 -0.55 8.25 7.46 1v33A1 ILE 231 HA 0.01 0.08 0.33 -0.75 4.18 3.86 1v33A1 ILE 231 HB 0.01 0.01 0.05 -0.04 1.89 1.92 1v33A1 ILE 231 HG12 -0.00 0.14 -0.03 -0.04 1.49 1.56 1v33A1 ILE 231 HG13 0.00 -0.16 0.03 -0.04 1.21 1.04 1v33A1 ILE 231 HG23 -0.01 0.01 -0.13 -0.04 0.93 0.76 1v33A1 ILE 231 HD13 -0.02 0.00 0.11 -0.04 0.88 0.93 1v33A1 ALA 232 H 0.02 0.76 -0.21 -0.55 8.40 8.42 1v33A1 ALA 232 HA 0.04 0.02 0.33 -0.75 4.34 3.98 1v33A1 ALA 232 HB3 0.04 0.02 -0.04 -0.04 1.41 1.38 1v33A1 LYS 233 H 0.02 0.67 -0.12 -0.55 8.42 8.44 1v33A1 LYS 233 HA 0.01 0.01 0.43 -0.75 4.32 4.01 1v33A1 LYS 233 HB2 0.01 0.12 0.11 -0.04 1.87 2.07 1v33A1 LYS 233 HB3 0.01 -0.03 0.02 -0.04 1.79 1.75 1v33A1 LYS 233 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 1v33A1 LYS 233 HG3 0.01 0.19 0.07 -0.04 1.46 1.70 1v33A1 LYS 233 HD2 0.01 -0.06 -0.06 -0.04 1.69 1.54 1v33A1 LYS 233 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.52 1v33A1 LYS 233 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 1v33A1 LYS 233 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.95 1v33A1 SER 234 H 0.02 0.40 -0.26 -0.55 8.46 8.08 1v33A1 SER 234 HA 0.02 0.03 0.46 -0.75 4.49 4.25 1v33A1 SER 234 HB2 0.03 -0.05 0.02 -0.04 3.95 3.91 1v33A1 SER 234 HB3 0.02 0.01 0.07 -0.04 3.93 4.00 1v33A1 ILE 235 H 0.05 0.41 -0.28 -0.55 8.25 7.88 1v33A1 ILE 235 HA 0.12 0.01 0.39 -0.75 4.18 3.94 1v33A1 ILE 235 HB 0.07 0.17 0.17 -0.04 1.89 2.26 1v33A1 ILE 235 HG12 0.17 -0.06 -0.03 -0.04 1.49 1.53 1v33A1 ILE 235 HG13 0.07 0.24 0.03 -0.04 1.21 1.51 1v33A1 ILE 235 HG23 0.17 -0.00 -0.15 -0.04 0.93 0.90 1v33A1 ILE 235 HD13 0.07 -0.04 -0.13 -0.04 0.88 0.74 1v33A1 LEU 236 H 0.02 0.50 -0.05 -0.55 8.37 8.29 1v33A1 LEU 236 HA -0.03 0.12 0.39 -0.75 4.35 4.07 1v33A1 LEU 236 HB2 -0.01 0.03 0.12 -0.04 1.64 1.74 1v33A1 LEU 236 HB3 -0.04 -0.00 0.04 -0.04 1.64 1.60 1v33A1 LEU 236 HG -0.01 0.15 0.02 -0.04 1.64 1.77 1v33A1 LEU 236 HD13 -0.02 -0.05 -0.04 -0.04 0.93 0.78 1v33A1 LEU 236 HD23 -0.09 0.01 -0.10 -0.04 0.89 0.67 1v33A1 LYS 237 H 0.01 0.47 -0.30 -0.55 8.42 8.04 1v33A1 LYS 237 HA -0.01 0.00 0.44 -0.75 4.32 4.00 1v33A1 LYS 237 HB2 0.00 0.05 0.15 -0.04 1.87 2.04 1v33A1 LYS 237 HB3 0.01 0.11 0.20 -0.04 1.79 2.06 1v33A1 LYS 237 HG2 0.00 -0.06 0.01 -0.04 1.46 1.38 1v33A1 LYS 237 HG3 0.00 -0.01 -0.16 -0.04 1.46 1.25 1v33A1 LYS 237 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.64 1v33A1 LYS 237 HD3 -0.01 0.02 0.14 -0.04 1.68 1.79 1v33A1 LYS 237 HE2 -0.00 0.05 0.04 -0.04 2.99 3.03 1v33A1 LYS 237 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.93 1v33A1 SER 238 H 0.02 0.51 -0.27 -0.55 8.46 8.17 1v33A1 SER 238 HA 0.01 0.07 0.81 -0.75 4.49 4.62 1v33A1 SER 238 HB2 0.04 0.10 0.16 -0.04 3.95 4.20 1v33A1 SER 238 HB3 0.01 -0.09 0.22 -0.04 3.93 4.02 1v33A1 LYS 239 H -0.01 0.48 -0.48 -0.55 8.42 7.86 1v33A1 LYS 239 HA 0.03 0.03 0.35 -0.75 4.32 3.97 1v33A1 LYS 239 HB2 -0.08 0.09 0.04 -0.04 1.87 1.88 1v33A1 LYS 239 HB3 -0.05 0.09 0.21 -0.04 1.79 2.00 1v33A1 LYS 239 HG2 -0.04 -0.05 0.10 -0.04 1.46 1.43 1v33A1 LYS 239 HG3 -0.07 -0.09 -0.09 -0.04 1.46 1.17 1v33A1 LYS 239 HD2 -0.07 0.10 0.12 -0.04 1.69 1.80 1v33A1 LYS 239 HD3 -0.08 -0.10 0.05 -0.04 1.68 1.51 1v33A1 LYS 239 HE2 -0.15 -0.07 0.05 -0.04 2.99 2.78 1v33A1 LYS 239 HE3 -0.15 0.19 0.11 -0.04 2.99 3.10 1v33A1 GLU 240 H -0.01 0.18 -0.19 -0.55 8.60 8.03 1v33A1 GLU 240 HA 0.01 0.11 0.44 -0.75 4.29 4.10 1v33A1 GLU 240 HB2 -0.00 -0.02 0.09 -0.04 2.09 2.12 1v33A1 GLU 240 HB3 0.01 -0.00 0.00 -0.04 1.99 1.95 1v33A1 GLU 240 HG2 -0.04 0.04 0.06 -0.04 2.34 2.36 1v33A1 GLU 240 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 1v33A1 GLU 241 H 0.01 0.14 -0.14 -0.55 8.60 8.07 1v33A1 GLU 241 HA 0.02 0.01 0.43 -0.75 4.29 4.00 1v33A1 GLU 241 HB2 0.01 -0.04 0.12 -0.04 2.09 2.14 1v33A1 GLU 241 HB3 -0.00 0.14 0.18 -0.04 1.99 2.27 1v33A1 GLU 241 HG2 -0.02 0.11 -0.19 -0.04 2.34 2.19 1v33A1 GLU 241 HG3 -0.00 -0.08 0.05 -0.04 2.34 2.27 1v33A1 ILE 242 H 0.01 0.74 -0.11 -0.55 8.25 8.33 1v33A1 ILE 242 HA -0.16 -0.02 0.32 -0.75 4.18 3.58 1v33A1 ILE 242 HB 0.07 0.15 0.08 -0.04 1.89 2.15 1v33A1 ILE 242 HG12 -0.35 -0.06 -0.19 -0.04 1.49 0.85 1v33A1 ILE 242 HG13 -0.03 0.24 0.02 -0.04 1.21 1.40 1v33A1 ILE 242 HG23 -0.06 -0.03 -0.16 -0.04 0.93 0.64 1v33A1 ILE 242 HD13 0.19 -0.01 -0.07 -0.04 0.88 0.95 1v33A1 TYR 243 H 0.17 0.60 -0.16 -0.55 8.29 8.34 1v33A1 TYR 243 HA 0.08 -0.03 0.41 -0.75 4.56 4.26 1v33A1 TYR 243 HB2 -0.01 0.10 0.12 -0.04 3.06 3.23 1v33A1 TYR 243 HB3 -0.01 0.09 0.17 -0.04 2.98 3.19 1v33A1 TYR 243 HD2 -0.01 0.02 -0.05 -0.04 7.15 7.06 1v33A1 TYR 243 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.67 1v33A1 GLU 244 H 0.12 0.59 -0.17 -0.55 8.60 8.59 1v33A1 GLU 244 HA -0.01 0.02 0.44 -0.75 4.29 3.98 1v33A1 GLU 244 HB2 0.08 0.03 0.10 -0.04 2.09 2.25 1v33A1 GLU 244 HB3 0.03 0.04 0.21 -0.04 1.99 2.23 1v33A1 GLU 244 HG2 0.02 -0.04 -0.03 -0.04 2.34 2.24 1v33A1 GLU 244 HG3 0.00 0.00 -0.25 -0.04 2.34 2.05 1v33A1 GLU 245 H 0.00 0.86 0.09 -0.55 8.60 9.01 1v33A1 GLU 245 HA -0.01 0.06 0.55 -0.75 4.29 4.14 1v33A1 GLU 245 HB2 -0.02 0.08 0.12 -0.04 2.09 2.23 1v33A1 GLU 245 HB3 0.01 -0.06 -0.04 -0.04 1.99 1.86 1v33A1 GLU 245 HG2 0.00 0.07 0.08 -0.04 2.34 2.45 1v33A1 GLU 245 HG3 0.00 -0.02 -0.02 -0.04 2.34 2.26 1v33A1 PHE 246 H 0.07 0.61 0.06 -0.55 8.34 8.53 1v33A1 PHE 246 HA -0.04 -0.07 0.63 -0.75 4.62 4.38 1v33A1 PHE 246 HB2 -0.25 -0.06 0.07 -0.04 3.15 2.87 1v33A1 PHE 246 HB3 -0.12 0.15 0.12 -0.04 3.06 3.16 1v33A1 PHE 246 HD2 0.08 -0.04 -0.29 -0.04 7.28 7.00 1v33A1 PHE 246 HE2 -0.22 -0.02 -0.16 -0.04 7.38 6.94 1v33A1 PHE 246 HZ 0.12 -0.03 -0.07 -0.04 7.32 7.30 1v33A1 VAL 247 H -0.07 0.31 0.07 -0.55 8.24 8.00 1v33A1 VAL 247 HA -0.45 0.07 0.44 -0.75 4.13 3.43 1v33A1 VAL 247 HB -0.68 0.27 0.26 -0.04 2.12 1.93 1v33A1 VAL 247 HG13 -0.33 -0.00 -0.13 -0.04 0.97 0.47 1v33A1 VAL 247 HG23 0.12 -0.02 0.01 -0.04 0.95 1.02 1v33A1 ARG 248 H -0.28 0.44 -0.04 -0.55 8.46 8.03 1v33A1 ARG 248 HA -0.20 0.10 0.64 -0.75 4.34 4.13 1v33A1 ARG 248 HB2 -0.13 0.31 0.28 -0.04 1.90 2.32 1v33A1 ARG 248 HB3 -0.09 -0.09 0.02 -0.04 1.80 1.60 1v33A1 ARG 248 HG2 -0.20 -0.04 -0.02 -0.04 1.67 1.37 1v33A1 ARG 248 HG3 -0.54 0.09 -0.01 -0.04 1.67 1.17 1v33A1 ARG 248 HD2 0.00 -0.03 0.00 -0.04 3.22 3.16 1v33A1 ARG 248 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1v33A1 LYS 249 H -0.09 0.26 -0.16 -0.55 8.42 7.88 1v33A1 LYS 249 HA -0.06 0.15 0.80 -0.75 4.32 4.46 1v33A1 LYS 249 HB2 -0.02 0.10 0.15 -0.04 1.87 2.07 1v33A1 LYS 249 HB3 -0.02 -0.09 0.12 -0.04 1.79 1.76 1v33A1 LYS 249 HG2 -0.03 -0.03 -0.08 -0.04 1.46 1.29 1v33A1 LYS 249 HG3 -0.04 0.20 -0.02 -0.04 1.46 1.56 1v33A1 LYS 249 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.55 1v33A1 LYS 249 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1v33A1 LYS 249 HE2 -0.01 0.01 -0.11 -0.04 2.99 2.84 1v33A1 LYS 249 HE3 -0.00 -0.06 -0.06 -0.04 2.99 2.83 1v33A1 ALA 250 H -0.13 0.15 -0.56 -0.55 8.40 7.31 1v33A1 ALA 250 HA -0.13 0.26 0.33 -0.75 4.34 4.04 1v33A1 ALA 250 HB3 -0.07 0.03 -0.00 -0.04 1.41 1.32 1v33A1 ILE 251 H 0.11 0.57 0.12 -0.55 8.25 8.50 1v33A1 ILE 251 HA 0.11 0.11 0.88 -0.75 4.18 4.52 1v33A1 ILE 251 HB 0.06 0.04 -0.06 -0.04 1.89 1.89 1v33A1 ILE 251 HG12 0.04 -0.01 -0.10 -0.04 1.49 1.38 1v33A1 ILE 251 HG13 0.03 0.27 -0.49 -0.04 1.21 0.98 1v33A1 ILE 251 HG23 0.06 -0.07 -0.20 -0.04 0.93 0.68 1v33A1 ILE 251 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.77 1v33A1 LEU 252 H 0.19 0.22 0.03 -0.55 8.37 8.26 1v33A1 LEU 252 HA 0.13 0.13 0.40 -0.75 4.35 4.25 1v33A1 LEU 252 HB2 0.22 0.10 0.03 -0.04 1.64 1.94 1v33A1 LEU 252 HB3 0.12 -0.03 -0.00 -0.04 1.64 1.69 1v33A1 LEU 252 HG 0.01 -0.06 -0.05 -0.04 1.64 1.50 1v33A1 LEU 252 HD13 -0.12 0.01 -0.02 -0.04 0.93 0.76 1v33A1 LEU 252 HD23 0.07 0.02 -0.02 -0.04 0.89 0.92 1v33A1 ALA 253 H 0.09 0.11 -0.23 -0.55 8.40 7.82 1v33A1 ALA 253 HA 0.08 0.06 0.33 -0.75 4.34 4.07 1v33A1 ALA 253 HB3 0.05 0.01 0.04 -0.04 1.41 1.46 1v33A1 ALA 254 H 0.01 0.19 -1.33 -0.55 8.40 6.73 1v33A1 ALA 254 HA -0.04 0.05 0.31 -0.75 4.34 3.91 1v33A1 ALA 254 HB3 -0.17 0.01 -0.03 -0.04 1.41 1.18 1v33A1 PHE 255 H 0.11 0.21 -0.14 -0.55 8.34 7.97 1v33A1 PHE 255 HA 0.02 0.12 0.50 -0.75 4.62 4.50 1v33A1 PHE 255 HB2 -0.07 -0.07 0.01 -0.04 3.15 2.98 1v33A1 PHE 255 HB3 -0.04 -0.00 0.02 -0.04 3.06 3.00 1v33A1 PHE 255 HD2 -0.07 0.15 0.06 -0.04 7.28 7.38 1v33A1 PHE 255 HE2 -0.29 0.01 -0.02 -0.04 7.38 7.04 1v33A1 PHE 255 HZ -0.65 0.03 -0.06 -0.04 7.32 6.59 1v33A1 PRO 256 HA 0.05 0.07 0.40 -0.51 4.44 4.45 1v33A1 PRO 256 HB2 0.04 0.06 -0.04 -0.04 2.28 2.30 1v33A1 PRO 256 HB3 0.04 0.06 0.08 -0.04 2.02 2.16 1v33A1 PRO 256 HG2 0.08 -0.07 -0.13 -0.04 2.03 1.87 1v33A1 PRO 256 HG3 0.07 0.16 -0.27 -0.04 2.03 1.95 1v33A1 PRO 256 HD2 0.23 0.02 0.14 -0.04 3.68 4.04 1v33A1 PRO 256 HD3 0.08 0.21 0.16 -0.04 3.65 4.06 1v33A1 GLN 257 H 0.03 0.13 0.14 -0.55 8.47 8.22 1v33A1 GLN 257 HA 0.02 0.01 0.48 -0.75 4.36 4.12 1v33A1 GLN 257 HB2 0.02 0.01 0.13 -0.04 2.15 2.26 1v33A1 GLN 257 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 1v33A1 GLN 257 HG2 0.02 0.02 0.04 -0.04 2.40 2.44 1v33A1 GLN 257 HG3 0.02 0.03 0.09 -0.04 2.39 2.49 1v33A1 GLN 257 HE21 0.01 0.00 0.00 -0.04 6.97 6.94 1v33A1 GLN 257 HE22 0.01 0.00 0.01 -0.04 7.69 7.68 1v33A1 GLY 258 H 0.00 0.08 0.15 -0.55 8.43 8.12 1v33A1 GLY 258 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.75 1v33A1 GLY 258 HA3 0.00 0.23 0.80 -0.51 4.01 4.53 1v33A1 VAL 259 H -0.00 0.37 -0.08 -0.55 8.24 7.97 1v33A1 VAL 259 HA -0.04 0.05 0.42 -0.75 4.13 3.81 1v33A1 VAL 259 HB -0.07 -0.07 0.10 -0.04 2.12 2.04 1v33A1 VAL 259 HG13 -0.24 0.02 -0.14 -0.04 0.97 0.57 1v33A1 VAL 259 HG23 0.07 0.09 -0.08 -0.04 0.95 0.99 1v33A1 GLY 260 H -0.09 0.11 0.00 -0.55 8.43 7.91 1v33A1 GLY 260 HA2 -0.08 0.06 0.33 -0.51 4.01 3.80 1v33A1 GLY 260 HA3 -0.07 0.13 0.39 -0.51 4.01 3.94 1v33A1 ILE 261 H -0.08 0.18 0.13 -0.55 8.25 7.93 1v33A1 ILE 261 HA -0.19 0.12 0.36 -0.75 4.18 3.71 1v33A1 ILE 261 HB -0.05 -0.04 0.12 -0.04 1.89 1.88 1v33A1 ILE 261 HG12 -0.07 0.07 -0.02 -0.04 1.49 1.43 1v33A1 ILE 261 HG13 -0.06 -0.08 0.07 -0.04 1.21 1.11 1v33A1 ILE 261 HG23 -0.04 0.02 -0.16 -0.04 0.93 0.71 1v33A1 ILE 261 HD13 -0.01 0.03 -0.07 -0.04 0.88 0.79 1v33A1 GLU 262 H -0.07 0.11 -0.05 -0.55 8.60 8.04 1v33A1 GLU 262 HA -0.05 0.07 0.37 -0.75 4.29 3.92 1v33A1 GLU 262 HB2 -0.05 0.01 0.09 -0.04 2.09 2.10 1v33A1 GLU 262 HB3 -0.03 0.08 0.01 -0.04 1.99 2.00 1v33A1 GLU 262 HG2 -0.03 -0.06 0.07 -0.04 2.34 2.28 1v33A1 GLU 262 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 1v33A1 SER 263 H -0.11 0.21 -0.26 -0.55 8.46 7.75 1v33A1 SER 263 HA -0.07 0.07 0.44 -0.75 4.49 4.17 1v33A1 SER 263 HB2 -0.14 0.17 -0.02 -0.04 3.95 3.92 1v33A1 SER 263 HB3 -0.08 -0.05 -0.03 -0.04 3.93 3.73 1v33A1 LEU 264 H -0.31 0.56 -0.18 -0.55 8.37 7.90 1v33A1 LEU 264 HA -0.69 0.04 0.35 -0.75 4.35 3.29 1v33A1 LEU 264 HB2 -0.55 0.21 0.06 -0.04 1.64 1.31 1v33A1 LEU 264 HB3 -0.75 0.02 -0.06 -0.04 1.64 0.81 1v33A1 LEU 264 HG -1.98 0.00 -0.03 -0.04 1.64 -0.40 1v33A1 LEU 264 HD13 -1.64 -0.01 -0.05 -0.04 0.93 -0.81 1v33A1 LEU 264 HD23 -0.72 -0.00 -0.07 -0.04 0.89 0.06 1v33A1 ALA 265 H -0.25 0.65 -0.23 -0.55 8.40 8.03 1v33A1 ALA 265 HA -0.09 -0.00 0.34 -0.75 4.34 3.83 1v33A1 ALA 265 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 1v33A1 LYS 266 H -0.09 0.44 -0.19 -0.55 8.42 8.03 1v33A1 LYS 266 HA 0.03 -0.02 0.49 -0.75 4.32 4.07 1v33A1 LYS 266 HB2 -0.01 0.08 0.12 -0.04 1.87 2.02 1v33A1 LYS 266 HB3 0.04 0.11 0.01 -0.04 1.79 1.90 1v33A1 LYS 266 HG2 0.02 -0.06 0.06 -0.04 1.46 1.44 1v33A1 LYS 266 HG3 -0.01 0.09 0.13 -0.04 1.46 1.62 1v33A1 LYS 266 HD2 -0.01 -0.11 -0.11 -0.04 1.69 1.42 1v33A1 LYS 266 HD3 0.02 0.12 -0.22 -0.04 1.68 1.56 1v33A1 LYS 266 HE2 -0.01 -0.10 -0.02 -0.04 2.99 2.82 1v33A1 LYS 266 HE3 0.00 0.06 0.02 -0.04 2.99 3.03 1v33A1 LEU 267 H -0.11 0.58 -0.14 -0.55 8.37 8.15 1v33A1 LEU 267 HA 0.20 0.01 0.37 -0.75 4.35 4.18 1v33A1 LEU 267 HB2 0.01 0.04 0.05 -0.04 1.64 1.70 1v33A1 LEU 267 HB3 -0.22 0.07 0.15 -0.04 1.64 1.59 1v33A1 LEU 267 HG 0.85 0.01 -0.18 -0.04 1.64 2.28 1v33A1 LEU 267 HD13 0.46 -0.01 -0.03 -0.04 0.93 1.32 1v33A1 LEU 267 HD23 0.33 -0.01 -0.07 -0.04 0.89 1.09 1v33A1 PHE 268 H -0.21 0.72 -0.10 -0.55 8.34 8.20 1v33A1 PHE 268 HA 0.03 0.04 0.41 -0.75 4.62 4.35 1v33A1 PHE 268 HB2 -0.83 0.03 0.11 -0.04 3.15 2.42 1v33A1 PHE 268 HB3 -1.17 -0.02 -0.05 -0.04 3.06 1.78 1v33A1 PHE 268 HD2 -0.08 -0.06 -0.12 -0.04 7.28 6.98 1v33A1 PHE 268 HE2 -1.04 -0.02 -0.07 -0.04 7.38 6.20 1v33A1 PHE 268 HZ -0.78 -0.01 -0.06 -0.04 7.32 6.44 1v33A1 ALA 269 H -0.10 0.51 -0.15 -0.55 8.40 8.11 1v33A1 ALA 269 HA 0.28 0.11 0.43 -0.75 4.34 4.41 1v33A1 ALA 269 HB3 0.19 -0.01 0.13 -0.04 1.41 1.67 1v33A1 LEU 270 H 0.05 0.60 -0.18 -0.55 8.37 8.30 1v33A1 LEU 270 HA 0.05 -0.02 0.41 -0.75 4.35 4.04 1v33A1 LEU 270 HB2 0.16 0.05 0.13 -0.04 1.64 1.94 1v33A1 LEU 270 HB3 0.17 0.13 0.16 -0.04 1.64 2.06 1v33A1 LEU 270 HG 0.68 -0.01 -0.25 -0.04 1.64 2.01 1v33A1 LEU 270 HD13 0.15 -0.02 0.03 -0.04 0.93 1.05 1v33A1 LEU 270 HD23 0.49 -0.01 -0.13 -0.04 0.89 1.19 1v33A1 SER 271 H -0.28 0.57 -0.10 -0.55 8.46 8.10 1v33A1 SER 271 HA -0.75 -0.04 0.38 -0.75 4.49 3.34 1v33A1 SER 271 HB2 -1.30 -0.01 0.12 -0.04 3.95 2.71 1v33A1 SER 271 HB3 -0.08 0.15 0.14 -0.04 3.93 4.10 1v33A1 THR 272 H 0.07 0.43 -0.34 -0.55 8.28 7.90 1v33A1 THR 272 HA 0.14 0.12 0.49 -0.75 4.39 4.38 1v33A1 THR 272 HB 0.24 0.11 0.24 -0.04 4.32 4.88 1v33A1 THR 272 HG23 0.23 0.05 0.03 -0.04 1.22 1.49 1v33A1 ARG 273 H 0.03 0.51 -0.03 -0.55 8.46 8.42 1v33A1 ARG 273 HA -0.02 -0.04 0.39 -0.75 4.34 3.92 1v33A1 ARG 273 HB2 -0.24 0.17 0.16 -0.04 1.90 1.95 1v33A1 ARG 273 HB3 -0.19 -0.08 0.04 -0.04 1.80 1.53 1v33A1 ARG 273 HG2 -0.00 -0.09 0.05 -0.04 1.67 1.59 1v33A1 ARG 273 HG3 0.02 0.29 0.10 -0.04 1.67 2.03 1v33A1 ARG 273 HD2 0.00 -0.07 -0.02 -0.04 3.22 3.09 1v33A1 ARG 273 HD3 -0.07 0.02 0.02 -0.04 3.22 3.15 1v33A1 PHE 274 H 0.05 0.39 -0.35 -0.55 8.34 7.88 1v33A1 PHE 274 HA 0.01 0.03 0.46 -0.75 4.62 4.36 1v33A1 PHE 274 HB2 0.09 0.16 0.16 -0.04 3.15 3.53 1v33A1 PHE 274 HB3 0.23 -0.04 -0.06 -0.04 3.06 3.15 1v33A1 PHE 274 HD2 0.22 0.02 -0.14 -0.04 7.28 7.34 1v33A1 PHE 274 HE2 0.27 0.03 -0.10 -0.04 7.38 7.54 1v33A1 PHE 274 HZ 0.40 -0.06 -0.03 -0.04 7.32 7.58 1v33A1 SER 275 H -0.09 0.66 0.10 -0.55 8.46 8.57 1v33A1 SER 275 HA -2.06 -0.07 0.37 -0.75 4.49 1.98 1v33A1 SER 275 HB2 0.00 -0.04 0.10 -0.04 3.95 3.97 1v33A1 SER 275 HB3 -0.02 -0.06 0.12 -0.04 3.93 3.94 1v33A1 LYS 276 H -0.08 0.54 -0.39 -0.55 8.42 7.94 1v33A1 LYS 276 HA 0.08 -0.02 0.41 -0.75 4.32 4.03 1v33A1 LYS 276 HB2 0.05 0.11 0.08 -0.04 1.87 2.07 1v33A1 LYS 276 HB3 0.01 0.13 0.06 -0.04 1.79 1.95 1v33A1 LYS 276 HG2 0.06 -0.06 -0.04 -0.04 1.46 1.38 1v33A1 LYS 276 HG3 0.07 -0.07 0.03 -0.04 1.46 1.45 1v33A1 LYS 276 HD2 0.06 0.05 -0.01 -0.04 1.69 1.74 1v33A1 LYS 276 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 1v33A1 LYS 276 HE2 0.04 -0.06 -0.02 -0.04 2.99 2.92 1v33A1 LYS 276 HE3 0.05 -0.01 -0.02 -0.04 2.99 2.98 1v33A1 SER 277 H -0.09 0.50 -0.28 -0.55 8.46 8.05 1v33A1 SER 277 HA 0.11 0.10 0.78 -0.75 4.49 4.72 1v33A1 SER 277 HB2 0.11 -0.06 0.22 -0.04 3.95 4.18 1v33A1 SER 277 HB3 0.05 -0.05 0.12 -0.04 3.93 4.01 1v33A1 TYR 278 H 0.02 0.39 -0.37 -0.55 8.29 7.78 1v33A1 TYR 278 HA -0.06 0.05 0.50 -0.75 4.56 4.30 1v33A1 TYR 278 HB2 -0.19 0.12 0.10 -0.04 3.06 3.05 1v33A1 TYR 278 HB3 -0.51 -0.13 0.02 -0.04 2.98 2.32 1v33A1 TYR 278 HD2 -0.05 0.00 -0.03 -0.04 7.15 7.03 1v33A1 TYR 278 HE2 0.09 -0.04 -0.06 -0.04 6.85 6.80 1v33A1 PHE 279 H 0.47 0.23 -0.18 -0.55 8.34 8.30 1v33A1 PHE 279 HA 0.15 0.24 0.98 -0.75 4.62 5.23 1v33A1 PHE 279 HB2 0.15 0.01 -0.10 -0.04 3.15 3.16 1v33A1 PHE 279 HB3 0.18 -0.12 -0.03 -0.04 3.06 3.05 1v33A1 PHE 279 HD2 0.19 -0.01 -0.11 -0.04 7.28 7.31 1v33A1 PHE 279 HE2 0.05 0.04 -0.11 -0.04 7.38 7.32 1v33A1 PHE 279 HZ -0.01 0.06 -0.15 -0.04 7.32 7.18 1v33A1 ASP 280 H 0.24 0.49 0.26 -0.55 8.40 8.84 1v33A1 ASP 280 HA 0.13 0.20 0.78 -0.75 4.63 4.98 1v33A1 ASP 280 HB2 0.11 0.08 0.11 -0.04 2.71 2.97 1v33A1 ASP 280 HB3 0.11 -0.05 0.28 -0.04 2.70 3.00 1v33A1 GLY 281 H 0.12 0.41 0.05 -0.55 8.43 8.47 1v33A1 GLY 281 HA2 0.07 0.06 0.30 -0.51 4.01 3.93 1v33A1 GLY 281 HA3 0.06 0.13 0.29 -0.51 4.01 3.98 1v33A1 ARG 282 H 0.04 0.11 -0.27 -0.55 8.46 7.79 1v33A1 ARG 282 HA -0.00 0.06 0.33 -0.75 4.34 3.97 1v33A1 ARG 282 HB2 0.02 -0.00 -0.01 -0.04 1.90 1.86 1v33A1 ARG 282 HB3 -0.00 0.03 -0.00 -0.04 1.80 1.79 1v33A1 ARG 282 HG2 0.01 0.03 0.01 -0.04 1.67 1.67 1v33A1 ARG 282 HG3 0.03 -0.05 0.04 -0.04 1.67 1.64 1v33A1 ARG 282 HD2 0.01 0.01 -0.02 -0.04 3.22 3.19 1v33A1 ARG 282 HD3 0.02 0.03 -0.00 -0.04 3.22 3.23 1v33A1 VAL 283 H 0.02 0.30 -0.30 -0.55 8.24 7.70 1v33A1 VAL 283 HA -0.04 0.04 0.39 -0.75 4.13 3.77 1v33A1 VAL 283 HB 0.01 0.08 0.12 -0.04 2.12 2.30 1v33A1 VAL 283 HG13 -0.09 0.01 -0.21 -0.04 0.97 0.64 1v33A1 VAL 283 HG23 0.02 -0.03 0.03 -0.04 0.95 0.92 1v33A1 THR 284 H -0.06 0.16 -0.10 -0.55 8.28 7.73 1v33A1 THR 284 HA -0.25 0.15 0.45 -0.75 4.39 3.99 1v33A1 THR 284 HB -0.11 0.01 0.11 -0.04 4.32 4.29 1v33A1 THR 284 HG23 -0.34 -0.03 -0.11 -0.04 1.22 0.71 1v33A1 VAL 285 H -0.06 0.34 -0.22 -0.55 8.24 7.75 1v33A1 VAL 285 HA -0.08 0.18 0.69 -0.75 4.13 4.16 1v33A1 VAL 285 HB -0.04 -0.11 0.12 -0.04 2.12 2.04 1v33A1 VAL 285 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.85 1v33A1 VAL 285 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.81 1v33A1 ASP 286 H -0.07 0.37 -0.39 -0.55 8.40 7.76 1v33A1 ASP 286 HA -0.07 0.00 0.68 -0.75 4.63 4.49 1v33A1 ASP 286 HB2 -0.05 0.15 0.12 -0.04 2.71 2.90 1v33A1 ASP 286 HB3 -0.06 0.12 0.23 -0.04 2.70 2.95 1v33A1 LEU 287 H -0.11 0.16 0.19 -0.55 8.37 8.07 1v33A1 LEU 287 HA -0.05 0.22 0.38 -0.75 4.35 4.16 1v33A1 LEU 287 HB2 -0.25 -0.07 0.13 -0.04 1.64 1.41 1v33A1 LEU 287 HB3 -0.37 0.01 0.05 -0.04 1.64 1.29 1v33A1 LEU 287 HG -0.47 -0.10 0.06 -0.04 1.64 1.08 1v33A1 LEU 287 HD13 -0.09 0.10 0.01 -0.04 0.93 0.90 1v33A1 LEU 287 HD23 -0.13 -0.01 -0.13 -0.04 0.89 0.58 1v33A1 LYS 288 H -0.03 0.00 -0.37 -0.55 8.42 7.46 1v33A1 LYS 288 HA 0.11 0.23 0.88 -0.75 4.32 4.78 1v33A1 LYS 288 HB2 0.02 -0.04 0.00 -0.04 1.87 1.81 1v33A1 LYS 288 HB3 0.12 0.02 0.13 -0.04 1.79 2.03 1v33A1 LYS 288 HG2 0.27 0.08 -0.07 -0.04 1.46 1.70 1v33A1 LYS 288 HG3 -0.00 -0.12 -0.25 -0.04 1.46 1.05 1v33A1 LYS 288 HD2 0.00 -0.06 -0.01 -0.04 1.69 1.58 1v33A1 LYS 288 HD3 0.06 0.04 0.02 -0.04 1.68 1.75 1v33A1 LYS 288 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 1v33A1 LYS 288 HE3 0.16 0.20 0.05 -0.04 2.99 3.36 1v33A1 ARG 289 H -0.02 0.37 -0.29 -0.55 8.46 7.96 1v33A1 ARG 289 HA -0.04 -0.01 0.36 -0.75 4.34 3.89 1v33A1 ARG 289 HB2 -0.05 0.01 0.15 -0.04 1.90 1.97 1v33A1 ARG 289 HB3 -0.06 0.11 0.08 -0.04 1.80 1.89 1v33A1 ARG 289 HG2 -0.08 0.02 -0.08 -0.04 1.67 1.48 1v33A1 ARG 289 HG3 -0.07 -0.04 -0.48 -0.04 1.67 1.04 1v33A1 ARG 289 HD2 -0.07 -0.06 -0.01 -0.04 3.22 3.04 1v33A1 ARG 289 HD3 -0.07 -0.06 0.12 -0.04 3.22 3.17 1v33A1 ILE 290 H -0.08 0.17 0.18 -0.55 8.25 7.97 1v33A1 ILE 290 HA -0.05 0.17 0.89 -0.75 4.18 4.45 1v33A1 ILE 290 HB -0.05 -0.01 -0.29 -0.04 1.89 1.50 1v33A1 ILE 290 HG12 -0.17 -0.03 0.03 -0.04 1.49 1.28 1v33A1 ILE 290 HG13 -0.27 -0.03 -0.23 -0.04 1.21 0.64 1v33A1 ILE 290 HG23 -0.06 0.02 -0.20 -0.04 0.93 0.65 1v33A1 ILE 290 HD13 -0.31 -0.01 -0.17 -0.04 0.88 0.35 1v33A1 LEU 291 H 0.00 0.84 0.25 -0.55 8.37 8.92 1v33A1 LEU 291 HA 0.07 0.11 0.88 -0.75 4.35 4.66 1v33A1 LEU 291 HB2 -0.01 0.07 -0.06 -0.04 1.64 1.59 1v33A1 LEU 291 HB3 -0.06 0.03 -0.06 -0.04 1.64 1.51 1v33A1 LEU 291 HG -0.12 -0.00 -0.35 -0.04 1.64 1.13 1v33A1 LEU 291 HD13 -0.20 -0.01 -0.17 -0.04 0.93 0.52 1v33A1 LEU 291 HD23 -0.43 0.02 -0.08 -0.04 0.89 0.36 1v33A1 ARG 292 H 0.27 0.06 0.07 -0.55 8.46 8.31 1v33A1 ARG 292 HA -0.29 0.20 0.50 -0.75 4.34 4.00 1v33A1 ARG 292 HB2 0.05 -0.07 0.10 -0.04 1.90 1.93 1v33A1 ARG 292 HB3 0.11 -0.05 0.02 -0.04 1.80 1.83 1v33A1 ARG 292 HG2 -0.10 0.12 -0.18 -0.04 1.67 1.48 1v33A1 ARG 292 HG3 -0.36 0.01 0.07 -0.04 1.67 1.35 1v33A1 ARG 292 HD2 -0.06 0.07 0.00 -0.04 3.22 3.19 1v33A1 ARG 292 HD3 -0.14 -0.00 -0.13 -0.04 3.22 2.90 1v33A1 LEU 293 H -0.13 0.55 0.23 -0.55 8.37 8.47 1v33A1 LEU 293 HA 0.04 0.13 0.49 -0.75 4.35 4.26 1v33A1 LEU 293 HB2 0.04 -0.05 -0.17 -0.04 1.64 1.42 1v33A1 LEU 293 HB3 0.02 -0.09 -0.00 -0.04 1.64 1.53 1v33A1 LEU 293 HG 0.16 0.23 -0.19 -0.04 1.64 1.80 1v33A1 LEU 293 HD13 0.11 -0.00 -0.06 -0.04 0.93 0.94 1v33A1 LEU 293 HD23 0.22 -0.03 -0.12 -0.04 0.89 0.92 1v33A1 PRO 294 HA 0.13 0.19 0.46 -0.51 4.44 4.71 1v33A1 PRO 294 HB2 0.11 -0.00 0.12 -0.04 2.28 2.47 1v33A1 PRO 294 HB3 0.21 -0.01 0.04 -0.04 2.02 2.21 1v33A1 PRO 294 HG2 0.16 -0.05 0.04 -0.04 2.03 2.14 1v33A1 PRO 294 HG3 0.18 0.04 -0.01 -0.04 2.03 2.20 1v33A1 PRO 294 HD2 0.02 0.03 0.19 -0.04 3.68 3.88 1v33A1 PRO 294 HD3 0.08 0.31 0.27 -0.04 3.65 4.27 1v33A1 SER 295 H 0.18 0.87 0.30 -0.55 8.46 9.26 1v33A1 SER 295 HA 0.27 -0.05 0.27 -0.75 4.49 4.22 1v33A1 SER 295 HB2 0.30 -0.12 0.02 -0.04 3.95 4.10 1v33A1 SER 295 HB3 0.22 0.19 -0.42 -0.04 3.93 3.88 1v33A1 THR 296 H 0.18 0.47 -0.29 -0.55 8.28 8.10 1v33A1 THR 296 HA 0.20 0.12 0.60 -0.75 4.39 4.56 1v33A1 THR 296 HB 0.03 -0.06 0.09 -0.04 4.32 4.34 1v33A1 THR 296 HG23 -0.09 0.01 -0.13 -0.04 1.22 0.97 1v33A1 LEU 297 H 0.05 0.15 0.10 -0.55 8.37 8.13 1v33A1 LEU 297 HA -0.22 0.14 0.64 -0.75 4.35 4.16 1v33A1 LEU 297 HB2 -1.14 -0.02 0.00 -0.04 1.64 0.44 1v33A1 LEU 297 HB3 -0.28 0.07 0.06 -0.04 1.64 1.45 1v33A1 LEU 297 HG -0.24 -0.00 -0.45 -0.04 1.64 0.91 1v33A1 LEU 297 HD13 -0.51 0.02 -0.22 -0.04 0.93 0.18 1v33A1 LEU 297 HD23 -0.37 -0.00 -0.11 -0.04 0.89 0.37 1v33A1 HIS 298 H -0.04 0.80 0.35 -0.55 8.41 8.97 1v33A1 HIS 298 HA -0.14 0.11 0.80 -0.75 4.63 4.64 1v33A1 HIS 298 HB2 -0.12 0.15 0.11 -0.04 3.26 3.37 1v33A1 HIS 298 HB3 -0.11 -0.11 0.26 -0.04 3.20 3.20 1v33A1 HIS 298 HD2 -0.13 0.41 0.10 -0.04 6.97 7.31 1v33A1 HIS 298 HE1 0.03 0.05 -0.06 -0.04 7.75 7.73 1v33A1 SER 299 H -0.32 0.40 0.19 -0.55 8.46 8.19 1v33A1 SER 299 HA -0.16 0.06 0.46 -0.75 4.49 4.10 1v33A1 SER 299 HB2 -1.48 -0.02 0.14 -0.04 3.95 2.55 1v33A1 SER 299 HB3 -0.76 -0.00 0.12 -0.04 3.93 3.24 1v33A1 LYS 300 H 0.31 0.05 -0.19 -0.55 8.42 8.04 1v33A1 LYS 300 HA 0.12 0.13 0.54 -0.75 4.32 4.36 1v33A1 LYS 300 HB2 0.24 -0.02 -0.06 -0.04 1.87 1.98 1v33A1 LYS 300 HB3 0.15 0.06 0.01 -0.04 1.79 1.97 1v33A1 LYS 300 HG2 0.37 0.03 -0.04 -0.04 1.46 1.77 1v33A1 LYS 300 HG3 0.31 -0.06 0.01 -0.04 1.46 1.67 1v33A1 LYS 300 HD2 0.24 0.02 -0.04 -0.04 1.69 1.87 1v33A1 LYS 300 HD3 0.20 0.04 -0.02 -0.04 1.68 1.86 1v33A1 LYS 300 HE2 0.17 0.03 -0.04 -0.04 2.99 3.11 1v33A1 LYS 300 HE3 0.30 -0.02 -0.04 -0.04 2.99 3.19 1v33A1 VAL 301 H 0.01 0.03 -0.22 -0.55 8.24 7.51 1v33A1 VAL 301 HA -0.03 0.22 0.88 -0.75 4.13 4.45 1v33A1 VAL 301 HB -0.09 0.02 0.03 -0.04 2.12 2.04 1v33A1 VAL 301 HG13 -0.14 -0.02 -0.26 -0.04 0.97 0.50 1v33A1 VAL 301 HG23 -0.36 0.01 -0.15 -0.04 0.95 0.42 1v33A1 GLY 302 H -0.03 0.18 0.10 -0.55 8.43 8.13 1v33A1 GLY 302 HA2 -0.05 -0.05 0.32 -0.51 4.01 3.72 1v33A1 GLY 302 HA3 -0.06 0.09 0.44 -0.51 4.01 3.97 1v33A1 LEU 303 H -0.07 0.17 0.15 -0.55 8.37 8.07 1v33A1 LEU 303 HA -0.12 0.26 0.90 -0.75 4.35 4.64 1v33A1 LEU 303 HB2 -0.02 -0.12 -0.00 -0.04 1.64 1.45 1v33A1 LEU 303 HB3 0.02 0.06 0.12 -0.04 1.64 1.80 1v33A1 LEU 303 HG -0.10 0.07 -0.40 -0.04 1.64 1.17 1v33A1 LEU 303 HD13 -0.25 -0.00 -0.08 -0.04 0.93 0.56 1v33A1 LEU 303 HD23 -0.18 0.06 -0.02 -0.04 0.89 0.71 1v33A1 ILE 304 H -0.00 0.73 0.28 -0.55 8.25 8.71 1v33A1 ILE 304 HA -0.02 0.14 0.69 -0.75 4.18 4.24 1v33A1 ILE 304 HB 0.11 -0.03 -0.04 -0.04 1.89 1.90 1v33A1 ILE 304 HG12 0.01 0.01 -0.24 -0.04 1.49 1.24 1v33A1 ILE 304 HG13 -0.03 -0.02 -0.22 -0.04 1.21 0.90 1v33A1 ILE 304 HG23 0.20 0.03 -0.42 -0.04 0.93 0.70 1v33A1 ILE 304 HD13 0.25 -0.01 -0.22 -0.04 0.88 0.85 1v33A1 ALA 305 H 0.07 0.74 0.10 -0.55 8.40 8.76 1v33A1 ALA 305 HA 0.01 0.20 0.49 -0.75 4.34 4.28 1v33A1 ALA 305 HB3 0.02 -0.02 0.03 -0.04 1.41 1.40 1v33A1 LYS 306 H 0.24 0.33 0.12 -0.55 8.42 8.55 1v33A1 LYS 306 HA 0.17 0.04 0.56 -0.75 4.32 4.34 1v33A1 LYS 306 HB2 0.23 0.05 0.05 -0.04 1.87 2.15 1v33A1 LYS 306 HB3 0.17 -0.10 -0.04 -0.04 1.79 1.78 1v33A1 LYS 306 HG2 0.32 0.11 -0.03 -0.04 1.46 1.82 1v33A1 LYS 306 HG3 0.17 0.13 -0.02 -0.04 1.46 1.71 1v33A1 LYS 306 HD2 0.17 -0.09 0.03 -0.04 1.69 1.77 1v33A1 LYS 306 HD3 0.17 -0.02 0.03 -0.04 1.68 1.81 1v33A1 LYS 306 HE2 0.16 0.14 0.09 -0.04 2.99 3.34 1v33A1 LYS 306 HE3 0.14 -0.03 0.05 -0.04 2.99 3.11 1v33A1 TYR 307 H 0.24 0.18 0.20 -0.55 8.29 8.35 1v33A1 TYR 307 HA 0.06 0.04 0.64 -0.75 4.56 4.54 1v33A1 TYR 307 HB2 0.08 0.06 0.16 -0.04 3.06 3.32 1v33A1 TYR 307 HB3 0.06 0.02 0.17 -0.04 2.98 3.19 1v33A1 TYR 307 HD2 0.13 0.03 -0.08 -0.04 7.15 7.18 1v33A1 TYR 307 HE2 0.18 -0.03 -0.05 -0.04 6.85 6.91 1v33A1 VAL 308 H -0.43 0.65 0.44 -0.55 8.24 8.35 1v33A1 VAL 308 HA -0.34 0.18 0.71 -0.75 4.13 3.92 1v33A1 VAL 308 HB -0.26 -0.03 -0.09 -0.04 2.12 1.70 1v33A1 VAL 308 HG13 -0.19 -0.02 -0.31 -0.04 0.97 0.40 1v33A1 VAL 308 HG23 -0.87 0.00 -0.18 -0.04 0.95 -0.14 1v33A1 GLY 309 H -0.63 0.33 0.29 -0.55 8.43 7.87 1v33A1 GLY 309 HA2 -0.11 0.10 0.30 -0.51 4.01 3.78 1v33A1 GLY 309 HA3 -0.11 0.05 0.63 -0.51 4.01 4.07 1v33A1 THR 310 H -0.03 0.07 0.20 -0.55 8.28 7.98 1v33A1 THR 310 HA -0.09 0.30 0.98 -0.75 4.39 4.82 1v33A1 THR 310 HB -0.09 0.06 0.26 -0.04 4.32 4.51 1v33A1 THR 310 HG23 0.08 0.00 -0.08 -0.04 1.22 1.18 1v33A1 ASN 311 H -0.04 0.10 0.14 -0.55 8.53 8.18 1v33A1 ASN 311 HA -0.03 0.26 0.59 -0.75 4.76 4.82 1v33A1 ASN 311 HB2 -0.01 -0.02 0.16 -0.04 2.88 2.97 1v33A1 ASN 311 HB3 -0.01 0.22 -0.10 -0.04 2.79 2.85 1v33A1 ASN 311 HD21 0.01 0.06 -0.01 -0.04 7.03 7.05 1v33A1 ASN 311 HD22 0.00 0.13 -0.08 -0.04 7.74 7.75 1v33A1 GLU 312 H -0.02 0.27 0.12 -0.55 8.60 8.42 1v33A1 GLU 312 HA -0.04 0.10 0.41 -0.75 4.29 4.01 1v33A1 GLU 312 HB2 -0.01 0.06 -0.06 -0.04 2.09 2.04 1v33A1 GLU 312 HB3 -0.02 0.08 0.17 -0.04 1.99 2.17 1v33A1 GLU 312 HG2 -0.01 0.13 0.06 -0.04 2.34 2.49 1v33A1 GLU 312 HG3 -0.01 -0.06 0.05 -0.04 2.34 2.27 1v33A1 ARG 313 H -0.00 0.07 -0.20 -0.55 8.46 7.77 1v33A1 ARG 313 HA 0.01 0.16 0.46 -0.75 4.34 4.22 1v33A1 ARG 313 HB2 0.01 -0.07 0.05 -0.04 1.90 1.84 1v33A1 ARG 313 HB3 0.01 0.08 -0.01 -0.04 1.80 1.84 1v33A1 ARG 313 HG2 0.01 0.07 0.01 -0.04 1.67 1.72 1v33A1 ARG 313 HG3 0.01 0.02 -0.01 -0.04 1.67 1.64 1v33A1 ARG 313 HD2 0.01 0.07 0.01 -0.04 3.22 3.26 1v33A1 ARG 313 HD3 0.00 -0.15 0.04 -0.04 3.22 3.07 1v33A1 ASP 314 H -0.01 0.01 -0.23 -0.55 8.40 7.64 1v33A1 ASP 314 HA 0.02 0.11 0.35 -0.75 4.63 4.35 1v33A1 ASP 314 HB2 -0.04 0.01 0.05 -0.04 2.71 2.68 1v33A1 ASP 314 HB3 -0.03 0.32 -0.00 -0.04 2.70 2.95 1v33A1 VAL 315 H -0.02 0.19 -0.32 -0.55 8.24 7.54 1v33A1 VAL 315 HA 0.01 0.03 0.32 -0.75 4.13 3.73 1v33A1 VAL 315 HB -0.05 0.06 0.13 -0.04 2.12 2.22 1v33A1 VAL 315 HG13 -0.17 0.00 -0.18 -0.04 0.97 0.59 1v33A1 VAL 315 HG23 -0.10 0.03 -0.16 -0.04 0.95 0.69 1v33A1 MET 316 H 0.01 0.54 -0.07 -0.55 8.47 8.41 1v33A1 MET 316 HA 0.04 0.08 0.42 -0.75 4.52 4.30 1v33A1 MET 316 HB2 0.02 0.02 0.12 -0.04 2.15 2.28 1v33A1 MET 316 HB3 0.03 -0.02 0.04 -0.04 2.03 2.04 1v33A1 MET 316 HG2 0.00 0.09 0.08 -0.04 2.63 2.76 1v33A1 MET 316 HG3 0.01 -0.04 0.01 -0.04 2.56 2.50 1v33A1 MET 316 HE3 0.02 0.00 -0.00 -0.04 2.10 2.08 1v33A1 ARG 317 H 0.06 0.34 -0.35 -0.55 8.46 7.95 1v33A1 ARG 317 HA 0.06 0.04 0.48 -0.75 4.34 4.16 1v33A1 ARG 317 HB2 0.05 0.07 0.04 -0.04 1.90 2.02 1v33A1 ARG 317 HB3 0.03 -0.07 0.06 -0.04 1.80 1.78 1v33A1 ARG 317 HG2 0.03 -0.05 -0.01 -0.04 1.67 1.59 1v33A1 ARG 317 HG3 0.03 0.40 0.05 -0.04 1.67 2.10 1v33A1 ARG 317 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 1v33A1 ARG 317 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1v33A1 PHE 318 H 0.22 0.28 -0.41 -0.55 8.34 7.87 1v33A1 PHE 318 HA 0.15 -0.00 0.54 -0.75 4.62 4.55 1v33A1 PHE 318 HB2 0.01 0.09 0.08 -0.04 3.15 3.29 1v33A1 PHE 318 HB3 0.07 0.16 0.14 -0.04 3.06 3.39 1v33A1 PHE 318 HD2 0.08 0.07 -0.14 -0.04 7.28 7.24 1v33A1 PHE 318 HE2 -0.33 0.03 -0.16 -0.04 7.38 6.88 1v33A1 PHE 318 HZ -0.39 -0.01 -0.11 -0.04 7.32 6.77 1v33A1 ASN 319 H -0.30 0.19 0.10 -0.55 8.53 7.98 1v33A1 ASN 319 HA -0.30 0.22 0.70 -0.75 4.76 4.63 1v33A1 ASN 319 HB2 -0.15 0.22 -0.16 -0.04 2.88 2.75 1v33A1 ASN 319 HB3 -0.44 -0.09 0.12 -0.04 2.79 2.35 1v33A1 ASN 319 HD21 0.03 -0.03 -0.00 -0.04 7.03 6.98 1v33A1 ASN 319 HD22 -0.03 0.12 -0.01 -0.04 7.74 7.78 1v33A1 PRO 320 HA -0.87 0.04 0.43 -0.51 4.44 3.53 1v33A1 PRO 320 HB2 -1.02 0.11 -0.03 -0.04 2.28 1.30 1v33A1 PRO 320 HB3 -1.88 0.04 0.06 -0.04 2.02 0.20 1v33A1 PRO 320 HG2 -0.87 0.01 0.01 -0.04 2.03 1.14 1v33A1 PRO 320 HG3 -0.46 0.05 -0.02 -0.04 2.03 1.57 1v33A1 PRO 320 HD2 -0.24 0.16 0.15 -0.04 3.68 3.71 1v33A1 PRO 320 HD3 -0.28 0.20 0.04 -0.04 3.65 3.57 1v33A1 PHE 321 H -0.43 0.13 -0.29 -0.55 8.34 7.19 1v33A1 PHE 321 HA -0.27 0.19 0.47 -0.75 4.62 4.25 1v33A1 PHE 321 HB2 -0.53 -0.00 -0.00 -0.04 3.15 2.58 1v33A1 PHE 321 HB3 -0.45 0.07 0.09 -0.04 3.06 2.72 1v33A1 PHE 321 HD2 -0.13 0.05 -0.00 -0.04 7.28 7.15 1v33A1 PHE 321 HE2 -0.07 0.03 -0.11 -0.04 7.38 7.19 1v33A1 PHE 321 HZ -0.09 -0.04 -0.19 -0.04 7.32 6.96 1v33A1 LYS 322 H -0.54 0.26 -0.34 -0.55 8.42 7.26 1v33A1 LYS 322 HA -0.31 0.19 0.87 -0.75 4.32 4.32 1v33A1 LYS 322 HB2 -0.98 0.03 0.14 -0.04 1.87 1.02 1v33A1 LYS 322 HB3 -0.75 0.02 0.03 -0.04 1.79 1.05 1v33A1 LYS 322 HG2 -0.35 -0.03 -0.22 -0.04 1.46 0.83 1v33A1 LYS 322 HG3 -0.33 0.01 -0.03 -0.04 1.46 1.07 1v33A1 LYS 322 HD2 -0.19 0.01 0.01 -0.04 1.69 1.48 1v33A1 LYS 322 HD3 -0.20 0.02 0.04 -0.04 1.68 1.50 1v33A1 LYS 322 HE2 -0.14 0.00 -0.02 -0.04 2.99 2.80 1v33A1 LYS 322 HE3 -0.10 -0.01 -0.00 -0.04 2.99 2.84 1v33A1 HIS 323 H -0.62 0.39 0.19 -0.55 8.41 7.82 1v33A1 HIS 323 HA -0.09 0.29 1.10 -0.75 4.63 5.18 1v33A1 HIS 323 HB2 -0.49 -0.06 -0.05 -0.04 3.26 2.62 1v33A1 HIS 323 HB3 0.07 0.03 0.11 -0.04 3.20 3.36 1v33A1 HIS 323 HD2 -0.06 0.10 -0.16 -0.04 6.97 6.81 1v33A1 HIS 323 HE1 -0.09 0.25 0.09 -0.04 7.75 7.95 1v33A1 ALA 324 H -0.27 0.57 0.14 -0.55 8.40 8.29 1v33A1 ALA 324 HA 0.08 0.21 0.93 -0.75 4.34 4.81 1v33A1 ALA 324 HB3 -0.02 0.03 0.19 -0.04 1.41 1.56 1v33A1 VAL 325 H -0.10 0.14 -0.25 -0.55 8.24 7.48 1v33A1 VAL 325 HA -0.14 0.24 0.83 -0.75 4.13 4.30 1v33A1 VAL 325 HB -0.10 -0.02 -0.03 -0.04 2.12 1.94 1v33A1 VAL 325 HG13 -0.12 0.06 -0.22 -0.04 0.97 0.65 1v33A1 VAL 325 HG23 -0.14 0.04 -0.06 -0.04 0.95 0.74 1v33A1 PRO 326 HA 0.09 0.10 0.41 -0.51 4.44 4.54 1v33A1 PRO 326 HB2 -0.02 -0.11 -0.03 -0.04 2.28 2.07 1v33A1 PRO 326 HB3 -0.01 0.07 -0.03 -0.04 2.02 2.01 1v33A1 PRO 326 HG2 -0.91 -0.09 -0.02 -0.04 2.03 0.98 1v33A1 PRO 326 HG3 -0.52 0.06 -0.14 -0.04 2.03 1.39 1v33A1 PRO 326 HD2 -0.25 0.29 0.31 -0.04 3.68 3.99 1v33A1 PRO 326 HD3 -0.17 0.07 0.10 -0.04 3.65 3.60 1v33A1 LYS 327 H 0.14 0.19 0.14 -0.55 8.42 8.33 1v33A1 LYS 327 HA 0.02 0.11 0.39 -0.75 4.32 4.08 1v33A1 LYS 327 HB2 0.13 -0.01 0.10 -0.04 1.87 2.05 1v33A1 LYS 327 HB3 0.07 0.02 0.05 -0.04 1.79 1.88 1v33A1 LYS 327 HG2 0.08 -0.01 0.12 -0.04 1.46 1.61 1v33A1 LYS 327 HG3 0.05 0.07 0.07 -0.04 1.46 1.60 1v33A1 LYS 327 HD2 0.03 -0.02 0.05 -0.04 1.69 1.71 1v33A1 LYS 327 HD3 0.03 0.02 0.04 -0.04 1.68 1.72 1v33A1 LYS 327 HE2 0.03 0.03 0.02 -0.04 2.99 3.04 1v33A1 LYS 327 HE3 0.02 0.01 0.03 -0.04 2.99 3.01 1v33A1 PHE 328 H 0.29 0.09 -0.24 -0.55 8.34 7.93 1v33A1 PHE 328 HA 0.03 0.10 0.41 -0.75 4.62 4.41 1v33A1 PHE 328 HB2 0.04 0.01 0.11 -0.04 3.15 3.27 1v33A1 PHE 328 HB3 0.07 -0.00 0.04 -0.04 3.06 3.13 1v33A1 PHE 328 HD2 0.11 -0.04 -0.08 -0.04 7.28 7.23 1v33A1 PHE 328 HE2 -0.13 0.00 -0.08 -0.04 7.38 7.13 1v33A1 PHE 328 HZ -0.14 0.00 -0.11 -0.04 7.32 7.03 1v33A1 ARG 329 H -0.34 0.54 -0.61 -0.55 8.46 7.49 1v33A1 ARG 329 HA -0.13 0.16 0.98 -0.75 4.34 4.60 1v33A1 ARG 329 HB2 -0.43 0.11 0.04 -0.04 1.90 1.59 1v33A1 ARG 329 HB3 -0.21 0.01 0.17 -0.04 1.80 1.73 1v33A1 ARG 329 HG2 -0.39 0.02 -0.17 -0.04 1.67 1.08 1v33A1 ARG 329 HG3 -1.70 -0.12 -0.17 -0.04 1.67 -0.37 1v33A1 ARG 329 HD2 -0.14 -0.11 -0.01 -0.04 3.22 2.92 1v33A1 ARG 329 HD3 -0.28 0.42 0.18 -0.04 3.22 3.49 1v33A1 LYS 330 H -0.07 0.40 -0.08 -0.55 8.42 8.12 1v33A1 LYS 330 HA -0.06 0.10 0.37 -0.75 4.32 3.98 1v33A1 LYS 330 HB2 -0.01 0.02 0.18 -0.04 1.87 2.02 1v33A1 LYS 330 HB3 -0.02 -0.02 0.00 -0.04 1.79 1.72 1v33A1 LYS 330 HG2 -0.04 0.07 0.03 -0.04 1.46 1.49 1v33A1 LYS 330 HG3 -0.01 -0.04 0.06 -0.04 1.46 1.44 1v33A1 LYS 330 HD2 -0.04 -0.03 0.01 -0.04 1.69 1.60 1v33A1 LYS 330 HD3 -0.06 -0.02 -0.04 -0.04 1.68 1.53 1v33A1 LYS 330 HE2 -0.03 0.28 -0.17 -0.04 2.99 3.04 1v33A1 LYS 330 HE3 -0.01 -0.08 -0.04 -0.04 2.99 2.83 1v33A1 GLU 331 H -0.01 0.17 -0.10 -0.55 8.60 8.12 1v33A1 GLU 331 HA -0.00 0.07 0.42 -0.75 4.29 4.03 1v33A1 GLU 331 HB2 0.01 0.02 0.09 -0.04 2.09 2.17 1v33A1 GLU 331 HB3 0.02 0.02 0.05 -0.04 1.99 2.03 1v33A1 GLU 331 HG2 0.01 0.02 -0.02 -0.04 2.34 2.31 1v33A1 GLU 331 HG3 0.01 0.02 -0.20 -0.04 2.34 2.13 1v33A1 GLU 332 H -0.01 0.12 -0.27 -0.55 8.60 7.90 1v33A1 GLU 332 HA 0.01 0.01 0.40 -0.75 4.29 3.95 1v33A1 GLU 332 HB2 0.01 -0.05 0.09 -0.04 2.09 2.11 1v33A1 GLU 332 HB3 -0.02 0.10 0.14 -0.04 1.99 2.17 1v33A1 GLU 332 HG2 0.00 0.12 -0.25 -0.04 2.34 2.17 1v33A1 GLU 332 HG3 0.01 -0.10 -0.02 -0.04 2.34 2.19 1v33A1 VAL 333 H -0.02 0.64 -0.09 -0.55 8.24 8.22 1v33A1 VAL 333 HA 0.04 0.03 0.49 -0.75 4.13 3.93 1v33A1 VAL 333 HB -0.02 0.09 0.17 -0.04 2.12 2.32 1v33A1 VAL 333 HG13 0.07 -0.02 -0.01 -0.04 0.97 0.97 1v33A1 VAL 333 HG23 0.01 0.04 0.10 -0.04 0.95 1.06 1v33A1 LYS 334 H -0.00 0.53 -0.13 -0.55 8.42 8.27 1v33A1 LYS 334 HA 0.02 0.01 0.44 -0.75 4.32 4.03 1v33A1 LYS 334 HB2 -0.01 0.04 0.15 -0.04 1.87 2.01 1v33A1 LYS 334 HB3 0.00 0.12 0.24 -0.04 1.79 2.11 1v33A1 LYS 334 HG2 0.01 -0.01 -0.23 -0.04 1.46 1.19 1v33A1 LYS 334 HG3 0.01 -0.03 0.03 -0.04 1.46 1.43 1v33A1 LYS 334 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 1v33A1 LYS 334 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 1v33A1 LYS 334 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1v33A1 LYS 334 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1v33A1 VAL 335 H 0.02 0.58 -0.08 -0.55 8.24 8.21 1v33A1 VAL 335 HA 0.02 0.02 0.45 -0.75 4.13 3.86 1v33A1 VAL 335 HB 0.01 0.11 0.16 -0.04 2.12 2.36 1v33A1 VAL 335 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 1v33A1 VAL 335 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 1v33A1 GLU 336 H 0.03 0.81 0.01 -0.55 8.60 8.89 1v33A1 GLU 336 HA 0.01 0.02 0.49 -0.75 4.29 4.05 1v33A1 GLU 336 HB2 0.02 0.12 0.05 -0.04 2.09 2.23 1v33A1 GLU 336 HB3 -0.00 -0.19 0.00 -0.04 1.99 1.76 1v33A1 GLU 336 HG2 0.01 0.21 0.02 -0.04 2.34 2.53 1v33A1 GLU 336 HG3 0.01 0.08 -0.54 -0.04 2.34 1.85 1v33A1 TYR 337 H 0.11 0.80 -0.13 -0.55 8.29 8.52 1v33A1 TYR 337 HA -0.10 -0.04 0.50 -0.75 4.56 4.16 1v33A1 TYR 337 HB2 -0.12 0.20 0.20 -0.04 3.06 3.29 1v33A1 TYR 337 HB3 -0.05 0.07 0.11 -0.04 2.98 3.07 1v33A1 TYR 337 HD2 -0.41 0.03 -0.04 -0.04 7.15 6.69 1v33A1 TYR 337 HE2 -0.45 -0.03 -0.00 -0.04 6.85 6.33 1v33A1 LYS 338 H 0.08 0.50 -0.18 -0.55 8.42 8.27 1v33A1 LYS 338 HA 0.01 0.00 0.46 -0.75 4.32 4.03 1v33A1 LYS 338 HB2 0.02 0.15 0.17 -0.04 1.87 2.17 1v33A1 LYS 338 HB3 -0.00 -0.05 0.03 -0.04 1.79 1.72 1v33A1 LYS 338 HG2 0.04 -0.07 0.06 -0.04 1.46 1.45 1v33A1 LYS 338 HG3 0.07 0.19 0.14 -0.04 1.46 1.82 1v33A1 LYS 338 HD2 0.02 0.01 -0.01 -0.04 1.69 1.66 1v33A1 LYS 338 HD3 0.01 -0.05 0.01 -0.04 1.68 1.61 1v33A1 LYS 338 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 1v33A1 LYS 338 HE3 0.03 0.03 0.00 -0.04 2.99 3.01 1v33A1 LYS 339 H -0.01 0.39 -0.28 -0.55 8.42 7.97 1v33A1 LYS 339 HA -0.05 0.02 0.43 -0.75 4.32 3.97 1v33A1 LYS 339 HB2 -0.01 0.16 0.20 -0.04 1.87 2.18 1v33A1 LYS 339 HB3 -0.02 -0.06 0.04 -0.04 1.79 1.71 1v33A1 LYS 339 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.38 1v33A1 LYS 339 HG3 -0.01 0.36 0.12 -0.04 1.46 1.89 1v33A1 LYS 339 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 1v33A1 LYS 339 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1v33A1 LYS 339 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1v33A1 LYS 339 HE3 0.00 0.01 -0.10 -0.04 2.99 2.86 1v33A1 PHE 340 H -0.01 0.50 -0.19 -0.55 8.34 8.08 1v33A1 PHE 340 HA -0.18 -0.02 0.42 -0.75 4.62 4.09 1v33A1 PHE 340 HB2 -0.33 -0.03 0.18 -0.04 3.15 2.93 1v33A1 PHE 340 HB3 -0.64 0.28 0.33 -0.04 3.06 2.99 1v33A1 PHE 340 HD2 -0.65 0.05 0.04 -0.04 7.28 6.68 1v33A1 PHE 340 HE2 -0.17 -0.01 -0.03 -0.04 7.38 7.12 1v33A1 PHE 340 HZ -0.10 -0.06 -0.05 -0.04 7.32 7.06 1v33A1 LEU 341 H -0.28 0.64 0.02 -0.55 8.37 8.20 1v33A1 LEU 341 HA -0.59 -0.05 0.38 -0.75 4.35 3.34 1v33A1 LEU 341 HB2 -0.13 0.13 0.13 -0.04 1.64 1.72 1v33A1 LEU 341 HB3 -0.15 -0.03 0.06 -0.04 1.64 1.48 1v33A1 LEU 341 HG -0.30 0.15 0.09 -0.04 1.64 1.53 1v33A1 LEU 341 HD13 0.10 -0.02 -0.01 -0.04 0.93 0.96 1v33A1 LEU 341 HD23 -0.13 -0.03 0.01 -0.04 0.89 0.70 1v33A1 GLU 342 H -0.18 0.32 -0.69 -0.55 8.60 7.50 1v33A1 GLU 342 HA -0.12 0.02 0.46 -0.75 4.29 3.90 1v33A1 GLU 342 HB2 -0.09 0.29 0.22 -0.04 2.09 2.46 1v33A1 GLU 342 HB3 -0.08 -0.11 0.07 -0.04 1.99 1.83 1v33A1 GLU 342 HG2 -0.07 0.33 0.08 -0.04 2.34 2.64 1v33A1 GLU 342 HG3 -0.05 -0.11 0.01 -0.04 2.34 2.14 1v33A1 SER 343 H -0.28 0.60 -0.18 -0.55 8.46 8.07 1v33A1 SER 343 HA -0.12 0.03 0.59 -0.75 4.49 4.25 1v33A1 SER 343 HB2 -0.10 -0.11 0.17 -0.04 3.95 3.86 1v33A1 SER 343 HB3 -0.11 -0.01 0.13 -0.04 3.93 3.90 1v33A1 LEU 344 H -0.28 0.38 -0.49 -0.55 8.37 7.44 1v33A1 LEU 344 HA -0.17 0.06 0.82 -0.75 4.35 4.31 1v33A1 LEU 344 HB2 -0.29 0.23 0.11 -0.04 1.64 1.65 1v33A1 LEU 344 HB3 -0.18 -0.06 0.02 -0.04 1.64 1.38 1v33A1 LEU 344 HG -0.40 -0.05 -0.02 -0.04 1.64 1.14 1v33A1 LEU 344 HD13 -0.16 -0.01 -0.00 -0.04 0.93 0.72 1v33A1 LEU 344 HD23 -0.94 -0.02 -0.21 -0.04 0.89 -0.32 1v33A1 GLY 345 H -0.10 0.09 0.13 -0.55 8.43 8.01 1v33A1 GLY 345 HA2 -0.06 -0.00 0.32 -0.51 4.01 3.75 1v33A1 GLY 345 HA3 -0.07 0.01 0.36 -0.51 4.01 3.80 1v33A1 THR 346 H -0.07 0.04 -0.40 -0.55 8.28 7.30 1v33A1 THR 346 HA -0.06 0.24 0.46 -0.75 4.39 4.27 1v33A1 THR 346 HB -0.05 -0.05 0.03 -0.04 4.32 4.22 1v33A1 THR 346 HG23 -0.08 -0.01 -0.20 -0.04 1.22 0.89