============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. TYR 10 0.840 49.633 13.941 7.683 -99.200 -91.000 TYR 26 0.840 31.280 17.745 6.744 -99.200 -91.000 TYR 47 0.840 17.417 10.420 11.130 -99.200 -91.000 TRP 57 1.040 11.066 -5.722 14.040 -99.200 -91.000 TRP6 57 1.020 12.175 -5.961 16.115 -99.200 -91.000 TYR 102 0.840 29.291 1.437 37.263 -99.200 -91.000 TYR 118 0.840 23.350 -2.576 13.768 -99.200 -91.000 TRP 136 1.040 37.635 -5.436 36.285 -99.200 -91.000 TRP6 136 1.020 39.891 -5.454 35.564 -99.200 -91.000 PHE 158 1.000 36.528 10.521 30.676 -99.200 -91.000 PHE 160 1.000 49.210 4.174 30.821 -99.200 -91.000 PHE 172 1.000 38.311 -3.194 15.028 -99.200 -91.000 PHE 177 1.000 33.861 10.057 25.250 -99.200 -91.000 TRP 184 1.040 37.833 16.991 36.662 -99.200 -91.000 TRP6 184 1.020 39.932 17.431 37.664 -99.200 -91.000 TYR 185 0.840 43.375 18.443 34.121 -99.200 -91.000 TYR 194 0.840 44.437 23.970 30.332 -99.200 -91.000 TYR 209 0.840 49.902 7.087 17.846 -99.200 -91.000 TYR 211 0.840 51.410 0.938 27.816 -99.200 -91.000 TYR 212 0.840 46.339 1.294 23.433 -99.200 -91.000 HIS 215 0.900 54.518 -1.290 25.763 -99.200 -91.000 TYR 217 0.840 49.262 -3.822 24.274 -99.200 -91.000 PHE 226 1.000 38.776 15.393 18.872 -99.200 -91.000 TYR 264 0.840 57.270 3.372 19.053 -99.200 -91.000 PHE 280 1.000 40.288 -0.346 35.784 -99.200 -91.000 TRP 282 1.040 46.815 2.609 44.030 -99.200 -91.000 TRP6 282 1.020 46.140 3.528 46.107 -99.200 -91.000 HIS 284 0.900 39.116 5.103 36.678 -99.200 -91.000 PHE 301 1.000 26.998 8.785 26.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i2qA1 THR 2 HA -0.00 -0.02 0.15 -0.75 4.39 3.77 1i2qA1 THR 2 HB -0.01 -0.11 0.11 -0.04 4.32 4.27 1i2qA1 THR 2 HG23 -0.01 0.01 0.02 -0.04 1.22 1.20 1i2qA1 ASP 3 H 0.00 0.04 0.11 -0.55 8.40 7.99 1i2qA1 ASP 3 HA 0.00 0.30 0.87 -0.75 4.63 5.05 1i2qA1 ASP 3 HB2 0.01 0.13 0.21 -0.04 2.71 3.02 1i2qA1 ASP 3 HB3 0.01 0.06 0.06 -0.04 2.70 2.79 1i2qA1 LYS 4 H -0.00 0.68 0.31 -0.55 8.42 8.85 1i2qA1 LYS 4 HA -0.00 0.12 0.40 -0.75 4.32 4.08 1i2qA1 LYS 4 HB2 -0.01 0.25 0.30 -0.04 1.87 2.36 1i2qA1 LYS 4 HB3 -0.02 -0.15 -0.04 -0.04 1.79 1.54 1i2qA1 LYS 4 HG2 -0.02 -0.14 -0.02 -0.04 1.46 1.24 1i2qA1 LYS 4 HG3 -0.00 -0.03 -0.02 -0.04 1.46 1.37 1i2qA1 LYS 4 HD2 0.00 0.36 -0.23 -0.04 1.69 1.78 1i2qA1 LYS 4 HD3 -0.01 -0.04 -0.14 -0.04 1.68 1.45 1i2qA1 LYS 4 HE2 -0.01 -0.16 -0.07 -0.04 2.99 2.71 1i2qA1 LYS 4 HE3 -0.00 -0.00 -0.15 -0.04 2.99 2.80 1i2qA1 LEU 5 H -0.01 0.31 -0.31 -0.55 8.37 7.82 1i2qA1 LEU 5 HA -0.03 0.02 0.31 -0.75 4.35 3.90 1i2qA1 LEU 5 HB2 0.00 -0.04 -0.16 -0.04 1.64 1.40 1i2qA1 LEU 5 HB3 0.02 0.08 -0.07 -0.04 1.64 1.63 1i2qA1 LEU 5 HG -0.07 -0.08 0.02 -0.04 1.64 1.47 1i2qA1 LEU 5 HD13 0.08 0.02 -0.02 -0.04 0.93 0.97 1i2qA1 LEU 5 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.81 1i2qA1 THR 6 H -0.00 0.09 -0.28 -0.55 8.28 7.54 1i2qA1 THR 6 HA -0.01 0.11 0.38 -0.75 4.39 4.11 1i2qA1 THR 6 HB -0.01 0.05 0.07 -0.04 4.32 4.39 1i2qA1 THR 6 HG23 -0.02 0.01 -0.10 -0.04 1.22 1.07 1i2qA1 SER 7 H -0.02 0.39 -0.26 -0.55 8.46 8.03 1i2qA1 SER 7 HA -0.09 0.06 0.43 -0.75 4.49 4.13 1i2qA1 SER 7 HB2 -0.01 0.10 0.05 -0.04 3.95 4.05 1i2qA1 SER 7 HB3 0.01 0.10 0.15 -0.04 3.93 4.14 1i2qA1 LEU 8 H -0.02 0.65 -0.09 -0.55 8.37 8.36 1i2qA1 LEU 8 HA 0.10 -0.04 0.37 -0.75 4.35 4.03 1i2qA1 LEU 8 HB2 -0.00 -0.02 0.06 -0.04 1.64 1.63 1i2qA1 LEU 8 HB3 -0.02 0.16 0.12 -0.04 1.64 1.86 1i2qA1 LEU 8 HG 0.00 0.09 -0.25 -0.04 1.64 1.44 1i2qA1 LEU 8 HD13 0.03 -0.02 -0.03 -0.04 0.93 0.86 1i2qA1 LEU 8 HD23 -0.07 -0.03 -0.13 -0.04 0.89 0.63 1i2qA1 ARG 9 H -0.05 0.38 -0.31 -0.55 8.46 7.93 1i2qA1 ARG 9 HA -0.02 0.29 0.45 -0.75 4.34 4.31 1i2qA1 ARG 9 HB2 -0.05 0.18 0.08 -0.04 1.90 2.07 1i2qA1 ARG 9 HB3 -0.03 -0.04 0.12 -0.04 1.80 1.81 1i2qA1 ARG 9 HG2 -0.01 -0.10 0.10 -0.04 1.67 1.63 1i2qA1 ARG 9 HG3 -0.02 0.24 0.11 -0.04 1.67 1.97 1i2qA1 ARG 9 HD2 -0.01 -0.01 0.04 -0.04 3.22 3.20 1i2qA1 ARG 9 HD3 0.00 0.00 0.06 -0.04 3.22 3.24 1i2qA1 GLN 10 H -0.26 0.41 -0.54 -0.55 8.47 7.54 1i2qA1 GLN 10 HA -0.16 0.06 0.53 -0.75 4.36 4.03 1i2qA1 GLN 10 HB2 -1.11 0.02 0.05 -0.04 2.15 1.06 1i2qA1 GLN 10 HB3 -0.38 -0.08 0.07 -0.04 2.02 1.59 1i2qA1 GLN 10 HG2 -0.18 -0.05 0.03 -0.04 2.40 2.16 1i2qA1 GLN 10 HG3 -0.26 0.17 0.15 -0.04 2.39 2.41 1i2qA1 GLN 10 HE21 -0.09 -0.06 0.02 -0.04 6.97 6.79 1i2qA1 GLN 10 HE22 -0.14 -0.01 0.02 -0.04 7.69 7.52 1i2qA1 TYR 11 H -0.20 0.32 -0.06 -0.55 8.29 7.80 1i2qA1 TYR 11 HA 0.01 0.20 0.91 -0.75 4.56 4.92 1i2qA1 TYR 11 HB2 -0.02 -0.07 -0.01 -0.04 3.06 2.92 1i2qA1 TYR 11 HB3 -0.01 -0.02 0.04 -0.04 2.98 2.95 1i2qA1 TYR 11 HD2 -0.01 0.03 -0.10 -0.04 7.15 7.03 1i2qA1 TYR 11 HE2 -0.01 -0.00 -0.17 -0.04 6.85 6.63 1i2qA1 THR 12 H 0.06 0.49 0.15 -0.55 8.28 8.43 1i2qA1 THR 12 HA 0.06 0.35 0.88 -0.75 4.39 4.92 1i2qA1 THR 12 HB 0.04 -0.06 -0.06 -0.04 4.32 4.19 1i2qA1 THR 12 HG23 0.02 0.04 -0.39 -0.04 1.22 0.86 1i2qA1 THR 13 H 0.05 0.61 0.29 -0.55 8.28 8.68 1i2qA1 THR 13 HA 0.02 0.10 0.62 -0.75 4.39 4.38 1i2qA1 THR 13 HB 0.05 -0.04 0.23 -0.04 4.32 4.52 1i2qA1 THR 13 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.11 1i2qA1 VAL 14 H 0.02 0.21 0.25 -0.55 8.24 8.16 1i2qA1 VAL 14 HA 0.01 0.13 0.76 -0.75 4.13 4.28 1i2qA1 VAL 14 HB 0.01 0.07 0.17 -0.04 2.12 2.33 1i2qA1 VAL 14 HG13 -0.01 -0.03 -0.17 -0.04 0.97 0.72 1i2qA1 VAL 14 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.88 1i2qA1 VAL 15 H 0.02 0.53 0.39 -0.55 8.24 8.63 1i2qA1 VAL 15 HA 0.03 0.24 0.90 -0.75 4.13 4.55 1i2qA1 VAL 15 HB 0.04 -0.05 -0.17 -0.04 2.12 1.90 1i2qA1 VAL 15 HG13 0.03 -0.01 -0.50 -0.04 0.97 0.45 1i2qA1 VAL 15 HG23 0.04 0.01 -0.34 -0.04 0.95 0.61 1i2qA1 ALA 16 H 0.03 0.56 0.29 -0.55 8.40 8.73 1i2qA1 ALA 16 HA 0.01 0.22 0.91 -0.75 4.34 4.72 1i2qA1 ALA 16 HB3 0.06 0.02 0.01 -0.04 1.41 1.46 1i2qA1 ASP 17 H 0.01 0.65 0.04 -0.55 8.40 8.56 1i2qA1 ASP 17 HA 0.01 0.18 0.74 -0.75 4.63 4.81 1i2qA1 ASP 17 HB2 0.01 -0.02 -0.39 -0.04 2.71 2.27 1i2qA1 ASP 17 HB3 0.01 -0.12 -0.13 -0.04 2.70 2.42 1i2qA1 THR 18 H 0.03 0.61 0.16 -0.55 8.28 8.53 1i2qA1 THR 18 HA 0.03 -0.03 0.48 -0.75 4.39 4.12 1i2qA1 THR 18 HB 0.03 0.14 0.07 -0.04 4.32 4.52 1i2qA1 THR 18 HG23 0.06 0.01 -0.24 -0.04 1.22 1.00 1i2qA1 GLY 19 H 0.04 0.12 0.16 -0.55 8.43 8.20 1i2qA1 GLY 19 HA2 0.08 0.30 0.76 -0.51 4.01 4.63 1i2qA1 GLY 19 HA3 0.10 0.02 0.30 -0.51 4.01 3.92 1i2qA1 ASP 20 H 0.05 -0.01 -0.13 -0.55 8.40 7.76 1i2qA1 ASP 20 HA 0.03 0.19 0.73 -0.75 4.63 4.82 1i2qA1 ASP 20 HB2 -0.04 0.03 0.09 -0.04 2.71 2.75 1i2qA1 ASP 20 HB3 0.02 -0.03 0.16 -0.04 2.70 2.81 1i2qA1 ILE 21 H 0.22 0.28 0.15 -0.55 8.25 8.35 1i2qA1 ILE 21 HA 0.08 0.12 0.27 -0.75 4.18 3.90 1i2qA1 ILE 21 HB 0.06 0.09 0.02 -0.04 1.89 2.02 1i2qA1 ILE 21 HG12 0.27 -0.07 0.10 -0.04 1.49 1.75 1i2qA1 ILE 21 HG13 0.09 -0.03 -0.14 -0.04 1.21 1.09 1i2qA1 ILE 21 HG23 0.11 0.05 -0.08 -0.04 0.93 0.96 1i2qA1 ILE 21 HD13 0.11 0.03 -0.04 -0.04 0.88 0.94 1i2qA1 ALA 22 H 0.03 0.02 -0.38 -0.55 8.40 7.54 1i2qA1 ALA 22 HA 0.00 0.14 0.38 -0.75 4.34 4.11 1i2qA1 ALA 22 HB3 -0.00 0.01 0.02 -0.04 1.41 1.40 1i2qA1 ALA 23 H 0.05 0.30 -0.25 -0.55 8.40 7.95 1i2qA1 ALA 23 HA 0.05 0.07 0.47 -0.75 4.34 4.18 1i2qA1 ALA 23 HB3 0.17 0.01 0.03 -0.04 1.41 1.58 1i2qA1 MET 24 H 0.05 0.18 -0.29 -0.55 8.47 7.86 1i2qA1 MET 24 HA 0.07 0.05 0.34 -0.75 4.52 4.22 1i2qA1 MET 24 HB2 0.03 0.13 0.10 -0.04 2.15 2.36 1i2qA1 MET 24 HB3 0.03 0.16 -0.07 -0.04 2.03 2.11 1i2qA1 MET 24 HG2 0.06 -0.12 -0.03 -0.04 2.63 2.50 1i2qA1 MET 24 HG3 0.04 0.06 -0.05 -0.04 2.56 2.57 1i2qA1 MET 24 HE3 0.06 -0.01 -0.18 -0.04 2.10 1.93 1i2qA1 LYS 25 H -0.00 0.27 -0.21 -0.55 8.42 7.92 1i2qA1 LYS 25 HA -0.02 0.15 0.44 -0.75 4.32 4.13 1i2qA1 LYS 25 HB2 -0.04 0.03 0.09 -0.04 1.87 1.91 1i2qA1 LYS 25 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.73 1i2qA1 LYS 25 HG2 -0.01 0.06 0.01 -0.04 1.46 1.48 1i2qA1 LYS 25 HG3 0.00 0.09 0.06 -0.04 1.46 1.57 1i2qA1 LYS 25 HD2 -0.00 -0.08 -0.02 -0.04 1.69 1.55 1i2qA1 LYS 25 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 1i2qA1 LYS 25 HE2 0.01 0.06 -0.04 -0.04 2.99 2.98 1i2qA1 LYS 25 HE3 0.02 -0.01 -0.09 -0.04 2.99 2.87 1i2qA1 LEU 26 H -0.14 0.20 -0.23 -0.55 8.37 7.64 1i2qA1 LEU 26 HA -0.23 0.08 0.47 -0.75 4.35 3.91 1i2qA1 LEU 26 HB2 -0.62 -0.02 0.15 -0.04 1.64 1.11 1i2qA1 LEU 26 HB3 -1.02 -0.04 -0.04 -0.04 1.64 0.50 1i2qA1 LEU 26 HG -0.17 0.10 0.06 -0.04 1.64 1.59 1i2qA1 LEU 26 HD13 -0.15 -0.05 -0.06 -0.04 0.93 0.63 1i2qA1 LEU 26 HD23 -0.17 -0.00 -0.00 -0.04 0.89 0.67 1i2qA1 TYR 27 H -0.10 0.50 -0.09 -0.55 8.29 8.05 1i2qA1 TYR 27 HA -0.00 0.21 0.90 -0.75 4.56 4.91 1i2qA1 TYR 27 HB2 0.00 0.03 -0.04 -0.04 3.06 3.02 1i2qA1 TYR 27 HB3 -0.00 -0.04 0.01 -0.04 2.98 2.90 1i2qA1 TYR 27 HD2 0.00 0.07 -0.05 -0.04 7.15 7.13 1i2qA1 TYR 27 HE2 0.00 -0.05 -0.09 -0.04 6.85 6.67 1i2qA1 GLN 28 H 0.02 0.31 -0.17 -0.55 8.47 8.09 1i2qA1 GLN 28 HA 0.03 0.20 0.41 -0.75 4.36 4.25 1i2qA1 GLN 28 HB2 0.03 -0.00 -0.14 -0.04 2.15 2.00 1i2qA1 GLN 28 HB3 0.02 -0.01 0.15 -0.04 2.02 2.14 1i2qA1 GLN 28 HG2 -0.00 0.07 0.06 -0.04 2.40 2.49 1i2qA1 GLN 28 HG3 -0.01 0.03 -0.18 -0.04 2.39 2.19 1i2qA1 GLN 28 HE21 -0.00 -0.08 0.00 -0.04 6.97 6.85 1i2qA1 GLN 28 HE22 -0.00 0.05 0.02 -0.04 7.69 7.72 1i2qA1 PRO 29 HA 0.04 0.10 0.53 -0.51 4.44 4.61 1i2qA1 PRO 29 HB2 0.04 0.07 0.12 -0.04 2.28 2.47 1i2qA1 PRO 29 HB3 0.06 -0.10 -0.14 -0.04 2.02 1.79 1i2qA1 PRO 29 HG2 0.04 0.10 -0.14 -0.04 2.03 2.00 1i2qA1 PRO 29 HG3 0.07 -0.15 -0.04 -0.04 2.03 1.86 1i2qA1 PRO 29 HD2 0.06 0.22 0.18 -0.04 3.68 4.09 1i2qA1 PRO 29 HD3 0.12 -0.04 -0.15 -0.04 3.65 3.54 1i2qA1 GLN 30 H 0.03 0.47 0.35 -0.55 8.47 8.77 1i2qA1 GLN 30 HA 0.02 0.14 0.65 -0.75 4.36 4.41 1i2qA1 GLN 30 HB2 0.02 0.03 0.17 -0.04 2.15 2.32 1i2qA1 GLN 30 HB3 0.03 -0.04 0.14 -0.04 2.02 2.11 1i2qA1 GLN 30 HG2 0.03 -0.08 -0.17 -0.04 2.40 2.13 1i2qA1 GLN 30 HG3 0.02 0.03 0.04 -0.04 2.39 2.44 1i2qA1 GLN 30 HE21 0.05 0.02 -0.03 -0.04 6.97 6.97 1i2qA1 GLN 30 HE22 0.05 -0.05 -0.07 -0.04 7.69 7.57 1i2qA1 ASP 31 H 0.03 0.15 0.17 -0.55 8.40 8.20 1i2qA1 ASP 31 HA 0.01 0.28 0.84 -0.75 4.63 5.01 1i2qA1 ASP 31 HB2 0.03 -0.12 -0.13 -0.04 2.71 2.45 1i2qA1 ASP 31 HB3 0.01 0.17 0.07 -0.04 2.70 2.91 1i2qA1 ALA 32 H 0.00 0.75 0.33 -0.55 8.40 8.94 1i2qA1 ALA 32 HA 0.02 0.10 0.87 -0.75 4.34 4.58 1i2qA1 ALA 32 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 1i2qA1 THR 33 H 0.02 0.57 0.36 -0.55 8.28 8.68 1i2qA1 THR 33 HA 0.01 0.13 1.08 -0.75 4.39 4.86 1i2qA1 THR 33 HB 0.01 0.01 -0.03 -0.04 4.32 4.27 1i2qA1 THR 33 HG23 0.02 0.01 -0.28 -0.04 1.22 0.93 1i2qA1 THR 34 H -0.00 0.45 0.24 -0.55 8.28 8.43 1i2qA1 THR 34 HA 0.01 0.05 0.66 -0.75 4.39 4.35 1i2qA1 THR 34 HB 0.00 -0.14 0.06 -0.04 4.32 4.20 1i2qA1 THR 34 HG23 0.03 0.01 -0.33 -0.04 1.22 0.89 1i2qA1 ASN 35 H -0.04 0.20 0.20 -0.55 8.53 8.35 1i2qA1 ASN 35 HA -0.21 0.20 0.51 -0.75 4.76 4.51 1i2qA1 ASN 35 HB2 -0.78 0.05 0.13 -0.04 2.88 2.24 1i2qA1 ASN 35 HB3 -0.11 0.17 -0.14 -0.04 2.79 2.67 1i2qA1 ASN 35 HD21 0.15 0.02 -0.09 -0.04 7.03 7.07 1i2qA1 ASN 35 HD22 0.13 0.10 -0.18 -0.04 7.74 7.75 1i2qA1 PRO 36 HA -0.08 0.15 0.44 -0.51 4.44 4.44 1i2qA1 PRO 36 HB2 -0.07 -0.02 0.14 -0.04 2.28 2.28 1i2qA1 PRO 36 HB3 -0.03 0.10 0.06 -0.04 2.02 2.11 1i2qA1 PRO 36 HG2 -0.25 0.02 0.07 -0.04 2.03 1.84 1i2qA1 PRO 36 HG3 -0.16 0.14 0.02 -0.04 2.03 1.99 1i2qA1 PRO 36 HD2 -1.43 0.08 0.20 -0.04 3.68 2.49 1i2qA1 PRO 36 HD3 -0.46 0.18 0.17 -0.04 3.65 3.50 1i2qA1 SER 37 H 0.00 0.11 -0.18 -0.55 8.46 7.84 1i2qA1 SER 37 HA 0.10 0.15 0.48 -0.75 4.49 4.47 1i2qA1 SER 37 HB2 0.20 -0.04 0.01 -0.04 3.95 4.09 1i2qA1 SER 37 HB3 0.14 0.08 0.02 -0.04 3.93 4.12 1i2qA1 LEU 38 H 0.03 0.08 -0.17 -0.55 8.37 7.76 1i2qA1 LEU 38 HA 0.04 0.10 0.52 -0.75 4.35 4.26 1i2qA1 LEU 38 HB2 0.01 -0.12 0.15 -0.04 1.64 1.64 1i2qA1 LEU 38 HB3 0.03 -0.04 0.06 -0.04 1.64 1.65 1i2qA1 LEU 38 HG 0.06 -0.08 -0.03 -0.04 1.64 1.55 1i2qA1 LEU 38 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.71 1i2qA1 LEU 38 HD23 0.04 0.01 0.01 -0.04 0.89 0.90 1i2qA1 ILE 39 H 0.00 0.43 -0.14 -0.55 8.25 7.99 1i2qA1 ILE 39 HA 0.05 0.08 0.44 -0.75 4.18 4.00 1i2qA1 ILE 39 HB -0.01 0.06 0.09 -0.04 1.89 1.99 1i2qA1 ILE 39 HG12 -0.02 0.02 -0.01 -0.04 1.49 1.44 1i2qA1 ILE 39 HG13 -0.02 0.01 -0.08 -0.04 1.21 1.08 1i2qA1 ILE 39 HG23 0.01 0.03 -0.13 -0.04 0.93 0.80 1i2qA1 ILE 39 HD13 0.02 0.02 -0.01 -0.04 0.88 0.87 1i2qA1 LEU 40 H 0.03 0.33 -0.24 -0.55 8.37 7.94 1i2qA1 LEU 40 HA 0.03 0.09 0.43 -0.75 4.35 4.14 1i2qA1 LEU 40 HB2 0.04 0.07 0.15 -0.04 1.64 1.86 1i2qA1 LEU 40 HB3 0.04 0.06 0.19 -0.04 1.64 1.90 1i2qA1 LEU 40 HG 0.03 0.01 -0.18 -0.04 1.64 1.46 1i2qA1 LEU 40 HD13 0.03 0.01 -0.04 -0.04 0.93 0.89 1i2qA1 LEU 40 HD23 0.05 -0.01 0.02 -0.04 0.89 0.91 1i2qA1 ASN 41 H 0.03 0.37 -0.14 -0.55 8.53 8.26 1i2qA1 ASN 41 HA 0.02 0.08 0.41 -0.75 4.76 4.52 1i2qA1 ASN 41 HB2 0.02 -0.00 0.16 -0.04 2.88 3.02 1i2qA1 ASN 41 HB3 0.01 -0.03 0.04 -0.04 2.79 2.77 1i2qA1 ASN 41 HD21 0.05 -0.08 -0.06 -0.04 7.03 6.90 1i2qA1 ASN 41 HD22 0.04 -0.12 -0.00 -0.04 7.74 7.62 1i2qA1 ALA 42 H 0.03 0.54 -0.17 -0.55 8.40 8.26 1i2qA1 ALA 42 HA -0.09 -0.05 0.39 -0.75 4.34 3.83 1i2qA1 ALA 42 HB3 0.17 0.01 0.10 -0.04 1.41 1.64 1i2qA1 ALA 43 H 0.06 0.38 -0.46 -0.55 8.40 7.83 1i2qA1 ALA 43 HA 0.13 0.03 0.37 -0.75 4.34 4.12 1i2qA1 ALA 43 HB3 0.05 0.04 0.08 -0.04 1.41 1.54 1i2qA1 GLN 44 H 0.01 0.41 -0.57 -0.55 8.47 7.76 1i2qA1 GLN 44 HA 0.01 0.09 0.53 -0.75 4.36 4.24 1i2qA1 GLN 44 HB2 -0.02 0.05 0.05 -0.04 2.15 2.20 1i2qA1 GLN 44 HB3 -0.00 -0.08 0.09 -0.04 2.02 1.99 1i2qA1 GLN 44 HG2 0.01 0.19 0.17 -0.04 2.40 2.73 1i2qA1 GLN 44 HG3 0.01 -0.13 0.05 -0.04 2.39 2.28 1i2qA1 GLN 44 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1i2qA1 GLN 44 HE22 0.01 -0.03 0.01 -0.04 7.69 7.64 1i2qA1 ILE 45 H -0.08 0.36 -0.24 -0.55 8.25 7.73 1i2qA1 ILE 45 HA -0.09 0.06 0.47 -0.75 4.18 3.86 1i2qA1 ILE 45 HB -0.57 0.17 0.22 -0.04 1.89 1.67 1i2qA1 ILE 45 HG12 -0.19 -0.02 0.05 -0.04 1.49 1.29 1i2qA1 ILE 45 HG13 -0.21 0.10 0.14 -0.04 1.21 1.21 1i2qA1 ILE 45 HG23 -0.29 -0.09 -0.05 -0.04 0.93 0.45 1i2qA1 ILE 45 HD13 -0.50 -0.03 0.05 -0.04 0.88 0.35 1i2qA1 PRO 46 HA 0.02 0.12 0.39 -0.51 4.44 4.47 1i2qA1 PRO 46 HB2 0.01 0.03 0.03 -0.04 2.28 2.31 1i2qA1 PRO 46 HB3 0.00 0.08 0.16 -0.04 2.02 2.22 1i2qA1 PRO 46 HG2 -0.02 -0.10 0.13 -0.04 2.03 2.01 1i2qA1 PRO 46 HG3 -0.01 0.07 0.12 -0.04 2.03 2.16 1i2qA1 PRO 46 HD2 -0.06 0.00 0.27 -0.04 3.68 3.86 1i2qA1 PRO 46 HD3 -0.02 0.26 0.30 -0.04 3.65 4.15 1i2qA1 GLU 47 H 0.01 0.11 -0.15 -0.55 8.60 8.02 1i2qA1 GLU 47 HA 0.07 0.10 0.43 -0.75 4.29 4.14 1i2qA1 GLU 47 HB2 0.09 0.05 0.12 -0.04 2.09 2.30 1i2qA1 GLU 47 HB3 0.04 -0.00 0.10 -0.04 1.99 2.09 1i2qA1 GLU 47 HG2 -0.02 -0.07 -0.03 -0.04 2.34 2.18 1i2qA1 GLU 47 HG3 0.41 0.07 -0.33 -0.04 2.34 2.45 1i2qA1 TYR 48 H 0.17 0.54 -0.46 -0.55 8.29 8.00 1i2qA1 TYR 48 HA -0.00 0.06 0.62 -0.75 4.56 4.48 1i2qA1 TYR 48 HB2 0.00 0.37 0.13 -0.04 3.06 3.53 1i2qA1 TYR 48 HB3 -0.00 -0.07 0.09 -0.04 2.98 2.96 1i2qA1 TYR 48 HD2 -0.00 -0.04 -0.26 -0.04 7.15 6.81 1i2qA1 TYR 48 HE2 0.00 0.01 0.03 -0.04 6.85 6.85 1i2qA1 ARG 49 H 0.10 0.51 -0.34 -0.55 8.46 8.18 1i2qA1 ARG 49 HA 0.06 0.07 0.38 -0.75 4.34 4.09 1i2qA1 ARG 49 HB2 0.04 0.12 0.17 -0.04 1.90 2.20 1i2qA1 ARG 49 HB3 0.04 -0.01 0.11 -0.04 1.80 1.90 1i2qA1 ARG 49 HG2 0.02 0.01 0.00 -0.04 1.67 1.66 1i2qA1 ARG 49 HG3 0.03 -0.06 -0.16 -0.04 1.67 1.44 1i2qA1 ARG 49 HD2 0.03 -0.04 0.11 -0.04 3.22 3.29 1i2qA1 ARG 49 HD3 0.03 0.04 0.04 -0.04 3.22 3.28 1i2qA1 LYS 50 H 0.04 0.26 -0.24 -0.55 8.42 7.92 1i2qA1 LYS 50 HA 0.01 0.05 0.41 -0.75 4.32 4.04 1i2qA1 LYS 50 HB2 -0.00 0.07 0.05 -0.04 1.87 1.94 1i2qA1 LYS 50 HB3 -0.01 0.02 0.02 -0.04 1.79 1.78 1i2qA1 LYS 50 HG2 0.01 -0.01 0.03 -0.04 1.46 1.46 1i2qA1 LYS 50 HG3 0.02 -0.00 0.06 -0.04 1.46 1.50 1i2qA1 LYS 50 HD2 0.01 0.05 0.04 -0.04 1.69 1.74 1i2qA1 LYS 50 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1i2qA1 LYS 50 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1i2qA1 LYS 50 HE3 0.02 -0.01 0.03 -0.04 2.99 2.99 1i2qA1 LEU 51 H -0.03 0.26 -0.31 -0.55 8.37 7.74 1i2qA1 LEU 51 HA -0.07 0.07 0.44 -0.75 4.35 4.03 1i2qA1 LEU 51 HB2 -0.12 0.17 0.12 -0.04 1.64 1.77 1i2qA1 LEU 51 HB3 -0.15 -0.03 0.00 -0.04 1.64 1.42 1i2qA1 LEU 51 HG -0.21 -0.03 0.06 -0.04 1.64 1.42 1i2qA1 LEU 51 HD13 -0.65 -0.01 -0.06 -0.04 0.93 0.18 1i2qA1 LEU 51 HD23 -0.15 0.00 -0.07 -0.04 0.89 0.64 1i2qA1 ILE 52 H 0.01 0.41 -0.13 -0.55 8.25 7.99 1i2qA1 ILE 52 HA 0.00 0.02 0.47 -0.75 4.18 3.92 1i2qA1 ILE 52 HB 0.03 0.13 0.17 -0.04 1.89 2.18 1i2qA1 ILE 52 HG12 0.03 -0.07 0.02 -0.04 1.49 1.42 1i2qA1 ILE 52 HG13 0.05 0.15 0.06 -0.04 1.21 1.42 1i2qA1 ILE 52 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.81 1i2qA1 ILE 52 HD13 0.05 0.01 0.01 -0.04 0.88 0.90 1i2qA1 ASP 53 H 0.02 0.58 -0.01 -0.55 8.40 8.44 1i2qA1 ASP 53 HA 0.03 0.03 0.38 -0.75 4.63 4.31 1i2qA1 ASP 53 HB2 0.02 0.06 0.13 -0.04 2.71 2.87 1i2qA1 ASP 53 HB3 0.02 -0.03 0.03 -0.04 2.70 2.68 1i2qA1 ASP 54 H 0.00 0.51 -0.27 -0.55 8.40 8.10 1i2qA1 ASP 54 HA 0.04 0.01 0.40 -0.75 4.63 4.33 1i2qA1 ASP 54 HB2 -0.03 0.10 0.13 -0.04 2.71 2.87 1i2qA1 ASP 54 HB3 -0.01 -0.03 0.00 -0.04 2.70 2.62 1i2qA1 ALA 55 H 0.01 0.47 -0.24 -0.55 8.40 8.10 1i2qA1 ALA 55 HA 0.05 -0.00 0.38 -0.75 4.34 4.01 1i2qA1 ALA 55 HB3 -0.00 0.05 0.12 -0.04 1.41 1.54 1i2qA1 VAL 56 H 0.06 0.64 -0.05 -0.55 8.24 8.34 1i2qA1 VAL 56 HA 0.07 -0.04 0.40 -0.75 4.13 3.81 1i2qA1 VAL 56 HB 0.04 0.09 0.14 -0.04 2.12 2.34 1i2qA1 VAL 56 HG13 0.03 0.01 -0.17 -0.04 0.97 0.81 1i2qA1 VAL 56 HG23 0.03 0.02 -0.01 -0.04 0.95 0.95 1i2qA1 ALA 57 H 0.07 0.68 -0.09 -0.55 8.40 8.51 1i2qA1 ALA 57 HA 0.03 0.00 0.38 -0.75 4.34 4.00 1i2qA1 ALA 57 HB3 0.06 0.01 0.10 -0.04 1.41 1.54 1i2qA1 TRP 58 H 0.26 0.71 -0.12 -0.55 7.97 8.26 1i2qA1 TRP 58 HA -0.02 -0.00 0.37 -0.75 4.62 4.21 1i2qA1 TRP 58 HB2 -0.03 0.04 0.11 -0.04 3.23 3.31 1i2qA1 TRP 58 HB3 -0.03 0.10 0.15 -0.04 3.23 3.41 1i2qA1 TRP 58 HD1 -0.02 -0.00 -0.00 -0.04 7.22 7.15 1i2qA1 TRP 58 HE1 -0.03 0.01 -0.03 -0.04 10.20 10.11 1i2qA1 TRP 58 HE3 -0.03 0.10 -0.18 -0.04 7.59 7.43 1i2qA1 TRP 58 HZ2 -0.03 0.01 -0.04 -0.04 7.44 7.34 1i2qA1 TRP 58 HZ3 -0.03 -0.05 -0.03 -0.04 7.13 6.97 1i2qA1 TRP 58 HH2 -0.03 -0.04 -0.03 -0.04 7.19 7.04 1i2qA1 ALA 59 H 0.25 0.58 -0.21 -0.55 8.40 8.47 1i2qA1 ALA 59 HA -0.27 -0.03 0.39 -0.75 4.34 3.67 1i2qA1 ALA 59 HB3 0.11 0.01 0.07 -0.04 1.41 1.57 1i2qA1 LYS 60 H -0.03 0.61 -0.10 -0.55 8.42 8.35 1i2qA1 LYS 60 HA -0.07 0.03 0.50 -0.75 4.32 4.03 1i2qA1 LYS 60 HB2 -0.03 0.16 0.14 -0.04 1.87 2.10 1i2qA1 LYS 60 HB3 -0.04 -0.07 0.08 -0.04 1.79 1.72 1i2qA1 LYS 60 HG2 -0.02 -0.10 0.04 -0.04 1.46 1.34 1i2qA1 LYS 60 HG3 -0.00 0.10 0.06 -0.04 1.46 1.58 1i2qA1 LYS 60 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1i2qA1 LYS 60 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1i2qA1 LYS 60 HE2 -0.00 -0.09 0.02 -0.04 2.99 2.88 1i2qA1 LYS 60 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1i2qA1 GLN 61 H -0.20 0.35 -0.50 -0.55 8.47 7.57 1i2qA1 GLN 61 HA -0.13 0.06 0.62 -0.75 4.36 4.15 1i2qA1 GLN 61 HB2 -0.26 0.18 0.14 -0.04 2.15 2.17 1i2qA1 GLN 61 HB3 -0.19 -0.08 0.07 -0.04 2.02 1.77 1i2qA1 GLN 61 HG2 -0.06 0.07 -0.04 -0.04 2.40 2.33 1i2qA1 GLN 61 HG3 -0.05 -0.06 -0.02 -0.04 2.39 2.22 1i2qA1 GLN 61 HE21 -0.05 -0.05 0.02 -0.04 6.97 6.85 1i2qA1 GLN 61 HE22 -0.06 0.01 0.02 -0.04 7.69 7.62 1i2qA1 GLN 62 H -0.39 0.34 -0.26 -0.55 8.47 7.61 1i2qA1 GLN 62 HA -0.34 0.12 0.75 -0.75 4.36 4.13 1i2qA1 GLN 62 HB2 -0.49 0.05 0.11 -0.04 2.15 1.78 1i2qA1 GLN 62 HB3 -0.41 -0.11 0.06 -0.04 2.02 1.52 1i2qA1 GLN 62 HG2 -1.73 0.35 0.02 -0.04 2.40 0.99 1i2qA1 GLN 62 HG3 -2.04 -0.11 -0.03 -0.04 2.39 0.17 1i2qA1 GLN 62 HE21 -0.20 -0.01 -0.02 -0.04 6.97 6.70 1i2qA1 GLN 62 HE22 -0.33 -0.07 0.01 -0.04 7.69 7.26 1i2qA1 SER 63 H -0.17 0.48 -0.00 -0.55 8.46 8.22 1i2qA1 SER 63 HA -0.09 0.11 0.43 -0.75 4.49 4.19 1i2qA1 SER 63 HB2 -0.06 -0.11 0.16 -0.04 3.95 3.91 1i2qA1 SER 63 HB3 -0.10 0.13 -0.30 -0.04 3.93 3.63 1i2qA1 ASN 64 H -0.05 0.11 0.12 -0.55 8.53 8.17 1i2qA1 ASN 64 HA -0.04 0.31 0.84 -0.75 4.76 5.12 1i2qA1 ASN 64 HB2 -0.03 -0.04 0.07 -0.04 2.88 2.83 1i2qA1 ASN 64 HB3 -0.03 -0.00 0.18 -0.04 2.79 2.90 1i2qA1 ASN 64 HD21 -0.04 0.06 -0.06 -0.04 7.03 6.96 1i2qA1 ASN 64 HD22 -0.03 -0.05 -0.01 -0.04 7.74 7.61 1i2qA1 ASP 65 H -0.04 0.10 -0.12 -0.55 8.40 7.80 1i2qA1 ASP 65 HA -0.02 0.18 0.79 -0.75 4.63 4.82 1i2qA1 ASP 65 HB2 -0.02 0.09 0.09 -0.04 2.71 2.83 1i2qA1 ASP 65 HB3 -0.02 -0.04 0.16 -0.04 2.70 2.75 1i2qA1 ARG 66 H -0.01 0.27 0.16 -0.55 8.46 8.33 1i2qA1 ARG 66 HA -0.01 0.14 0.31 -0.75 4.34 4.03 1i2qA1 ARG 66 HB2 -0.00 0.11 0.13 -0.04 1.90 2.10 1i2qA1 ARG 66 HB3 -0.00 -0.05 0.11 -0.04 1.80 1.82 1i2qA1 ARG 66 HG2 0.00 -0.03 -0.14 -0.04 1.67 1.47 1i2qA1 ARG 66 HG3 0.00 0.03 0.06 -0.04 1.67 1.72 1i2qA1 ARG 66 HD2 0.00 0.04 0.03 -0.04 3.22 3.25 1i2qA1 ARG 66 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 1i2qA1 ALA 67 H -0.00 0.09 -0.17 -0.55 8.40 7.77 1i2qA1 ALA 67 HA 0.01 0.11 0.41 -0.75 4.34 4.11 1i2qA1 ALA 67 HB3 0.00 0.01 0.05 -0.04 1.41 1.44 1i2qA1 GLN 68 H -0.00 0.07 -0.20 -0.55 8.47 7.79 1i2qA1 GLN 68 HA 0.01 0.04 0.42 -0.75 4.36 4.07 1i2qA1 GLN 68 HB2 -0.01 -0.03 0.07 -0.04 2.15 2.14 1i2qA1 GLN 68 HB3 -0.02 0.07 0.07 -0.04 2.02 2.10 1i2qA1 GLN 68 HG2 -0.02 0.04 -0.22 -0.04 2.40 2.16 1i2qA1 GLN 68 HG3 0.00 -0.03 0.03 -0.04 2.39 2.35 1i2qA1 GLN 68 HE21 -0.04 0.08 -0.04 -0.04 6.97 6.92 1i2qA1 GLN 68 HE22 -0.03 0.00 -0.06 -0.04 7.69 7.55 1i2qA1 GLN 69 H -0.01 0.52 -0.24 -0.55 8.47 8.20 1i2qA1 GLN 69 HA -0.01 0.07 0.35 -0.75 4.36 4.02 1i2qA1 GLN 69 HB2 -0.00 0.05 0.07 -0.04 2.15 2.22 1i2qA1 GLN 69 HB3 -0.00 0.01 -0.10 -0.04 2.02 1.89 1i2qA1 GLN 69 HG2 -0.05 0.14 -0.19 -0.04 2.40 2.26 1i2qA1 GLN 69 HG3 -0.03 0.19 -0.31 -0.04 2.39 2.20 1i2qA1 GLN 69 HE21 -0.03 -0.03 0.04 -0.04 6.97 6.90 1i2qA1 GLN 69 HE22 -0.06 0.48 0.14 -0.04 7.69 8.21 1i2qA1 ILE 70 H 0.01 0.53 -0.16 -0.55 8.25 8.08 1i2qA1 ILE 70 HA 0.03 0.06 0.36 -0.75 4.18 3.88 1i2qA1 ILE 70 HB 0.02 0.11 0.15 -0.04 1.89 2.12 1i2qA1 ILE 70 HG12 0.02 -0.00 -0.01 -0.04 1.49 1.45 1i2qA1 ILE 70 HG13 0.01 0.21 0.11 -0.04 1.21 1.49 1i2qA1 ILE 70 HG23 0.02 -0.02 -0.08 -0.04 0.93 0.81 1i2qA1 ILE 70 HD13 0.01 -0.02 0.00 -0.04 0.88 0.83 1i2qA1 VAL 71 H 0.03 0.35 -0.24 -0.55 8.24 7.83 1i2qA1 VAL 71 HA 0.03 -0.00 0.45 -0.75 4.13 3.86 1i2qA1 VAL 71 HB 0.03 0.13 0.16 -0.04 2.12 2.39 1i2qA1 VAL 71 HG13 0.03 -0.02 -0.10 -0.04 0.97 0.85 1i2qA1 VAL 71 HG23 0.02 0.03 0.03 -0.04 0.95 0.99 1i2qA1 ASP 72 H 0.06 0.73 -0.02 -0.55 8.40 8.62 1i2qA1 ASP 72 HA 0.18 -0.01 0.44 -0.75 4.63 4.48 1i2qA1 ASP 72 HB2 0.08 0.09 0.18 -0.04 2.71 3.01 1i2qA1 ASP 72 HB3 0.33 0.00 0.01 -0.04 2.70 3.00 1i2qA1 ALA 73 H 0.09 0.73 -0.16 -0.55 8.40 8.51 1i2qA1 ALA 73 HA 0.15 0.10 0.35 -0.75 4.34 4.18 1i2qA1 ALA 73 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 1i2qA1 THR 74 H 0.04 0.55 -0.17 -0.55 8.28 8.15 1i2qA1 THR 74 HA 0.01 0.03 0.42 -0.75 4.39 4.10 1i2qA1 THR 74 HB 0.02 0.07 0.16 -0.04 4.32 4.53 1i2qA1 THR 74 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.07 1i2qA1 ASP 75 H 0.02 0.58 -0.14 -0.55 8.40 8.31 1i2qA1 ASP 75 HA -0.04 -0.02 0.47 -0.75 4.63 4.29 1i2qA1 ASP 75 HB2 0.02 0.14 0.14 -0.04 2.71 2.97 1i2qA1 ASP 75 HB3 -0.05 -0.03 -0.03 -0.04 2.70 2.55 1i2qA1 LYS 76 H -0.03 0.65 -0.11 -0.55 8.42 8.37 1i2qA1 LYS 76 HA -0.35 0.02 0.39 -0.75 4.32 3.63 1i2qA1 LYS 76 HB2 -0.20 0.15 0.16 -0.04 1.87 1.94 1i2qA1 LYS 76 HB3 -0.05 0.05 0.15 -0.04 1.79 1.89 1i2qA1 LYS 76 HG2 -0.38 0.05 0.01 -0.04 1.46 1.09 1i2qA1 LYS 76 HG3 -0.37 -0.07 -0.06 -0.04 1.46 0.92 1i2qA1 LYS 76 HD2 -0.75 -0.07 0.03 -0.04 1.69 0.86 1i2qA1 LYS 76 HD3 -1.93 0.02 0.00 -0.04 1.68 -0.28 1i2qA1 LYS 76 HE2 -1.31 0.05 -0.04 -0.04 2.99 1.65 1i2qA1 LYS 76 HE3 -1.67 0.02 -0.04 -0.04 2.99 1.25 1i2qA1 LEU 77 H -0.06 0.54 -0.26 -0.55 8.37 8.04 1i2qA1 LEU 77 HA -0.09 0.06 0.41 -0.75 4.35 3.98 1i2qA1 LEU 77 HB2 -0.02 0.08 0.11 -0.04 1.64 1.78 1i2qA1 LEU 77 HB3 -0.02 0.10 0.13 -0.04 1.64 1.81 1i2qA1 LEU 77 HG -0.01 -0.06 -0.28 -0.04 1.64 1.24 1i2qA1 LEU 77 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1i2qA1 LEU 77 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 1i2qA1 ALA 78 H -0.07 0.43 -0.22 -0.55 8.40 8.00 1i2qA1 ALA 78 HA -0.04 -0.03 0.44 -0.75 4.34 3.95 1i2qA1 ALA 78 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 1i2qA1 VAL 79 H -0.21 0.49 -0.23 -0.55 8.24 7.74 1i2qA1 VAL 79 HA -0.41 0.01 0.42 -0.75 4.13 3.40 1i2qA1 VAL 79 HB -0.43 0.11 0.11 -0.04 2.12 1.88 1i2qA1 VAL 79 HG13 -0.89 0.00 -0.23 -0.04 0.97 -0.19 1i2qA1 VAL 79 HG23 -0.53 0.03 -0.02 -0.04 0.95 0.38 1i2qA1 ASN 80 H -0.21 0.68 -0.08 -0.55 8.53 8.38 1i2qA1 ASN 80 HA -0.18 0.06 0.42 -0.75 4.76 4.30 1i2qA1 ASN 80 HB2 -0.15 0.07 0.19 -0.04 2.88 2.95 1i2qA1 ASN 80 HB3 -0.16 -0.09 0.02 -0.04 2.79 2.52 1i2qA1 ASN 80 HD21 -0.15 -0.05 -0.13 -0.04 7.03 6.65 1i2qA1 ASN 80 HD22 -0.11 0.17 0.05 -0.04 7.74 7.81 1i2qA1 ILE 81 H -0.12 0.51 -0.21 -0.55 8.25 7.88 1i2qA1 ILE 81 HA -0.22 0.01 0.47 -0.75 4.18 3.69 1i2qA1 ILE 81 HB -0.03 0.12 0.14 -0.04 1.89 2.07 1i2qA1 ILE 81 HG12 -0.27 -0.05 0.04 -0.04 1.49 1.18 1i2qA1 ILE 81 HG13 -0.12 0.16 0.07 -0.04 1.21 1.29 1i2qA1 ILE 81 HG23 0.04 -0.03 -0.07 -0.04 0.93 0.84 1i2qA1 ILE 81 HD13 0.09 -0.04 -0.03 -0.04 0.88 0.86 1i2qA1 GLY 82 H -0.02 0.41 -0.27 -0.55 8.43 8.01 1i2qA1 GLY 82 HA2 0.05 -0.03 0.38 -0.51 4.01 3.90 1i2qA1 GLY 82 HA3 0.18 0.07 0.25 -0.51 4.01 4.00 1i2qA1 LEU 83 H -0.01 0.55 -0.22 -0.55 8.37 8.14 1i2qA1 LEU 83 HA 0.06 0.05 0.38 -0.75 4.35 4.08 1i2qA1 LEU 83 HB2 -0.08 0.09 0.21 -0.04 1.64 1.81 1i2qA1 LEU 83 HB3 -0.05 -0.02 -0.05 -0.04 1.64 1.48 1i2qA1 LEU 83 HG -0.03 0.02 0.01 -0.04 1.64 1.60 1i2qA1 LEU 83 HD13 0.12 0.01 -0.03 -0.04 0.93 0.99 1i2qA1 LEU 83 HD23 -0.17 -0.00 -0.09 -0.04 0.89 0.59 1i2qA1 GLU 84 H -0.07 0.40 -0.25 -0.55 8.60 8.14 1i2qA1 GLU 84 HA -0.04 0.06 0.42 -0.75 4.29 3.97 1i2qA1 GLU 84 HB2 -0.12 0.13 0.16 -0.04 2.09 2.22 1i2qA1 GLU 84 HB3 -0.06 -0.10 -0.00 -0.04 1.99 1.79 1i2qA1 GLU 84 HG2 -0.15 0.21 0.08 -0.04 2.34 2.43 1i2qA1 GLU 84 HG3 -0.24 -0.10 0.03 -0.04 2.34 1.98 1i2qA1 ILE 85 H -0.01 0.40 -0.24 -0.55 8.25 7.86 1i2qA1 ILE 85 HA 0.02 -0.02 0.43 -0.75 4.18 3.86 1i2qA1 ILE 85 HB 0.02 0.14 0.11 -0.04 1.89 2.12 1i2qA1 ILE 85 HG12 0.06 -0.13 -0.13 -0.04 1.49 1.24 1i2qA1 ILE 85 HG13 0.03 0.14 0.02 -0.04 1.21 1.37 1i2qA1 ILE 85 HG23 0.02 -0.01 -0.20 -0.04 0.93 0.70 1i2qA1 ILE 85 HD13 0.05 -0.03 -0.10 -0.04 0.88 0.75 1i2qA1 LEU 86 H 0.01 0.54 -0.14 -0.55 8.37 8.23 1i2qA1 LEU 86 HA -0.01 0.08 0.31 -0.75 4.35 3.98 1i2qA1 LEU 86 HB2 0.00 0.08 0.07 -0.04 1.64 1.76 1i2qA1 LEU 86 HB3 -0.02 0.02 0.05 -0.04 1.64 1.65 1i2qA1 LEU 86 HG -0.01 0.11 0.01 -0.04 1.64 1.71 1i2qA1 LEU 86 HD13 -0.05 -0.04 -0.08 -0.04 0.93 0.72 1i2qA1 LEU 86 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.76 1i2qA1 LYS 87 H -0.00 0.22 -0.74 -0.55 8.42 7.34 1i2qA1 LYS 87 HA -0.01 0.08 0.50 -0.75 4.32 4.14 1i2qA1 LYS 87 HB2 -0.00 0.18 0.07 -0.04 1.87 2.08 1i2qA1 LYS 87 HB3 -0.01 -0.10 0.05 -0.04 1.79 1.70 1i2qA1 LYS 87 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.38 1i2qA1 LYS 87 HG3 -0.01 0.25 0.05 -0.04 1.46 1.71 1i2qA1 LYS 87 HD2 -0.02 -0.02 0.06 -0.04 1.69 1.67 1i2qA1 LYS 87 HD3 -0.01 -0.07 0.01 -0.04 1.68 1.57 1i2qA1 LYS 87 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1i2qA1 LYS 87 HE3 -0.03 0.06 -0.12 -0.04 2.99 2.86 1i2qA1 LEU 88 H 0.00 0.47 -0.25 -0.55 8.37 8.05 1i2qA1 LEU 88 HA 0.00 0.16 0.88 -0.75 4.35 4.64 1i2qA1 LEU 88 HB2 0.02 0.01 0.03 -0.04 1.64 1.66 1i2qA1 LEU 88 HB3 0.01 -0.07 0.00 -0.04 1.64 1.55 1i2qA1 LEU 88 HG 0.01 0.08 -0.13 -0.04 1.64 1.56 1i2qA1 LEU 88 HD13 0.02 -0.06 -0.02 -0.04 0.93 0.83 1i2qA1 LEU 88 HD23 0.00 0.03 -0.11 -0.04 0.89 0.77 1i2qA1 VAL 89 H 0.00 0.27 -0.05 -0.55 8.24 7.92 1i2qA1 VAL 89 HA 0.01 0.29 0.97 -0.75 4.13 4.65 1i2qA1 VAL 89 HB 0.01 0.13 -0.21 -0.04 2.12 2.02 1i2qA1 VAL 89 HG13 0.02 -0.02 -0.31 -0.04 0.97 0.62 1i2qA1 VAL 89 HG23 -0.00 0.02 -0.31 -0.04 0.95 0.61 1i2qA1 PRO 90 HA -0.01 0.14 0.64 -0.51 4.44 4.70 1i2qA1 PRO 90 HB2 0.00 -0.04 0.07 -0.04 2.28 2.26 1i2qA1 PRO 90 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1i2qA1 PRO 90 HG2 0.01 0.01 0.12 -0.04 2.03 2.13 1i2qA1 PRO 90 HG3 0.01 -0.01 0.07 -0.04 2.03 2.05 1i2qA1 PRO 90 HD2 0.01 0.29 0.34 -0.04 3.68 4.28 1i2qA1 PRO 90 HD3 0.01 0.13 0.13 -0.04 3.65 3.88 1i2qA1 GLY 91 H 0.00 0.39 -0.01 -0.55 8.43 8.26 1i2qA1 GLY 91 HA2 -0.01 0.09 0.63 -0.51 4.01 4.22 1i2qA1 GLY 91 HA3 0.00 -0.08 0.33 -0.51 4.01 3.75 1i2qA1 ARG 92 H -0.01 -0.02 0.09 -0.55 8.46 7.97 1i2qA1 ARG 92 HA -0.08 0.48 1.02 -0.75 4.34 5.00 1i2qA1 ARG 92 HB2 -0.05 -0.15 -0.20 -0.04 1.90 1.46 1i2qA1 ARG 92 HB3 -0.12 0.01 -0.31 -0.04 1.80 1.34 1i2qA1 ARG 92 HG2 -0.10 0.20 -0.27 -0.04 1.67 1.45 1i2qA1 ARG 92 HG3 -0.05 -0.10 -0.15 -0.04 1.67 1.33 1i2qA1 ARG 92 HD2 -0.22 -0.13 -0.31 -0.04 3.22 2.52 1i2qA1 ARG 92 HD3 -0.24 0.06 -0.52 -0.04 3.22 2.48 1i2qA1 ILE 93 H -0.13 0.56 0.30 -0.55 8.25 8.43 1i2qA1 ILE 93 HA -0.03 0.22 0.92 -0.75 4.18 4.54 1i2qA1 ILE 93 HB -0.04 0.07 -0.04 -0.04 1.89 1.84 1i2qA1 ILE 93 HG12 0.04 -0.07 -0.06 -0.04 1.49 1.36 1i2qA1 ILE 93 HG13 -0.00 -0.04 -0.40 -0.04 1.21 0.73 1i2qA1 ILE 93 HG23 -0.21 0.05 0.04 -0.04 0.93 0.77 1i2qA1 ILE 93 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 1i2qA1 SER 94 H -0.02 0.37 0.29 -0.55 8.46 8.55 1i2qA1 SER 94 HA -0.05 0.37 1.00 -0.75 4.49 5.06 1i2qA1 SER 94 HB2 -0.00 -0.15 0.23 -0.04 3.95 3.98 1i2qA1 SER 94 HB3 -0.00 -0.05 -0.06 -0.04 3.93 3.77 1i2qA1 THR 95 H -0.02 0.62 0.30 -0.55 8.28 8.63 1i2qA1 THR 95 HA 0.01 0.06 0.80 -0.75 4.39 4.50 1i2qA1 THR 95 HB 0.11 0.02 0.04 -0.04 4.32 4.46 1i2qA1 THR 95 HG23 0.05 -0.00 -0.19 -0.04 1.22 1.04 1i2qA1 GLU 96 H -0.05 0.09 0.02 -0.55 8.60 8.12 1i2qA1 GLU 96 HA -0.04 0.21 0.94 -0.75 4.29 4.65 1i2qA1 GLU 96 HB2 -0.11 0.02 0.04 -0.04 2.09 2.00 1i2qA1 GLU 96 HB3 -0.16 -0.13 0.07 -0.04 1.99 1.73 1i2qA1 GLU 96 HG2 -0.12 0.12 -0.16 -0.04 2.34 2.15 1i2qA1 GLU 96 HG3 -0.06 0.28 0.02 -0.04 2.34 2.54 1i2qA1 VAL 97 H -0.03 0.53 0.29 -0.55 8.24 8.48 1i2qA1 VAL 97 HA -0.02 0.11 0.50 -0.75 4.13 3.96 1i2qA1 VAL 97 HB -0.01 -0.04 0.02 -0.04 2.12 2.05 1i2qA1 VAL 97 HG13 -0.01 0.05 -0.05 -0.04 0.97 0.92 1i2qA1 VAL 97 HG23 -0.02 0.05 -0.08 -0.04 0.95 0.85 1i2qA1 ASP 98 H -0.01 0.16 0.12 -0.55 8.40 8.12 1i2qA1 ASP 98 HA -0.00 0.04 0.39 -0.75 4.63 4.30 1i2qA1 ASP 98 HB2 0.01 0.12 0.15 -0.04 2.71 2.95 1i2qA1 ASP 98 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 1i2qA1 ALA 99 H 0.03 0.17 0.17 -0.55 8.40 8.22 1i2qA1 ALA 99 HA 0.02 0.10 0.43 -0.75 4.34 4.13 1i2qA1 ALA 99 HB3 0.13 0.02 0.05 -0.04 1.41 1.57 1i2qA1 ARG 100 H 0.04 0.09 -0.32 -0.55 8.46 7.71 1i2qA1 ARG 100 HA 0.06 0.12 0.42 -0.75 4.34 4.19 1i2qA1 ARG 100 HB2 0.04 0.01 -0.01 -0.04 1.90 1.90 1i2qA1 ARG 100 HB3 0.05 0.05 0.07 -0.04 1.80 1.93 1i2qA1 ARG 100 HG2 0.06 0.05 0.03 -0.04 1.67 1.76 1i2qA1 ARG 100 HG3 0.05 -0.12 0.06 -0.04 1.67 1.62 1i2qA1 ARG 100 HD2 0.04 0.03 0.00 -0.04 3.22 3.25 1i2qA1 ARG 100 HD3 0.04 0.06 0.02 -0.04 3.22 3.30 1i2qA1 LEU 101 H 0.01 0.43 -0.54 -0.55 8.37 7.72 1i2qA1 LEU 101 HA 0.03 0.15 0.67 -0.75 4.35 4.46 1i2qA1 LEU 101 HB2 -0.01 0.12 -0.07 -0.04 1.64 1.64 1i2qA1 LEU 101 HB3 0.01 -0.07 0.01 -0.04 1.64 1.54 1i2qA1 LEU 101 HG 0.01 -0.05 -0.10 -0.04 1.64 1.47 1i2qA1 LEU 101 HD13 0.01 0.01 -0.10 -0.04 0.93 0.80 1i2qA1 LEU 101 HD23 0.02 0.01 -0.19 -0.04 0.89 0.69 1i2qA1 SER 102 H -0.05 0.50 -0.33 -0.55 8.46 8.03 1i2qA1 SER 102 HA -0.14 0.04 0.28 -0.75 4.49 3.93 1i2qA1 SER 102 HB2 -0.41 0.07 0.07 -0.04 3.95 3.63 1i2qA1 SER 102 HB3 -0.46 -0.10 0.05 -0.04 3.93 3.39 1i2qA1 TYR 103 H 0.05 0.19 -0.45 -0.55 8.29 7.53 1i2qA1 TYR 103 HA 0.04 0.08 0.85 -0.75 4.56 4.78 1i2qA1 TYR 103 HB2 0.03 0.07 0.01 -0.04 3.06 3.14 1i2qA1 TYR 103 HB3 0.04 0.00 0.16 -0.04 2.98 3.15 1i2qA1 TYR 103 HD2 0.05 0.00 -0.02 -0.04 7.15 7.13 1i2qA1 TYR 103 HE2 0.04 0.01 -0.04 -0.04 6.85 6.82 1i2qA1 ASP 104 H 0.03 0.65 -0.32 -0.55 8.40 8.22 1i2qA1 ASP 104 HA 0.06 0.15 0.89 -0.75 4.63 4.97 1i2qA1 ASP 104 HB2 0.07 0.06 -0.08 -0.04 2.71 2.72 1i2qA1 ASP 104 HB3 0.03 0.05 0.18 -0.04 2.70 2.93 1i2qA1 THR 105 H 0.03 0.21 0.05 -0.55 8.28 8.02 1i2qA1 THR 105 HA -0.03 0.16 0.33 -0.75 4.39 4.10 1i2qA1 THR 105 HB 0.00 -0.04 0.13 -0.04 4.32 4.37 1i2qA1 THR 105 HG23 -0.05 0.03 -0.19 -0.04 1.22 0.97 1i2qA1 GLU 106 H 0.01 0.11 -0.04 -0.55 8.60 8.13 1i2qA1 GLU 106 HA -0.01 0.14 0.41 -0.75 4.29 4.09 1i2qA1 GLU 106 HB2 0.01 -0.05 0.08 -0.04 2.09 2.09 1i2qA1 GLU 106 HB3 0.01 0.08 -0.03 -0.04 1.99 2.01 1i2qA1 GLU 106 HG2 0.01 -0.06 0.06 -0.04 2.34 2.31 1i2qA1 GLU 106 HG3 0.01 0.07 0.02 -0.04 2.34 2.40 1i2qA1 ALA 107 H 0.01 0.06 -0.23 -0.55 8.40 7.69 1i2qA1 ALA 107 HA 0.01 0.10 0.44 -0.75 4.34 4.14 1i2qA1 ALA 107 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1i2qA1 SER 108 H -0.01 0.45 -0.28 -0.55 8.46 8.08 1i2qA1 SER 108 HA -0.01 -0.01 0.43 -0.75 4.49 4.15 1i2qA1 SER 108 HB2 -0.03 0.12 0.12 -0.04 3.95 4.11 1i2qA1 SER 108 HB3 -0.04 -0.06 -0.04 -0.04 3.93 3.76 1i2qA1 ILE 109 H -0.02 0.47 -0.11 -0.55 8.25 8.04 1i2qA1 ILE 109 HA -0.02 0.06 0.43 -0.75 4.18 3.90 1i2qA1 ILE 109 HB -0.01 0.07 0.17 -0.04 1.89 2.08 1i2qA1 ILE 109 HG12 -0.04 0.06 0.07 -0.04 1.49 1.55 1i2qA1 ILE 109 HG13 -0.04 0.04 0.11 -0.04 1.21 1.29 1i2qA1 ILE 109 HG23 -0.01 0.00 -0.14 -0.04 0.93 0.73 1i2qA1 ILE 109 HD13 -0.03 -0.01 -0.02 -0.04 0.88 0.77 1i2qA1 ALA 110 H -0.00 0.43 -0.16 -0.55 8.40 8.13 1i2qA1 ALA 110 HA 0.00 0.07 0.40 -0.75 4.34 4.06 1i2qA1 ALA 110 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1i2qA1 LYS 111 H -0.00 0.49 -0.17 -0.55 8.42 8.19 1i2qA1 LYS 111 HA 0.01 0.04 0.43 -0.75 4.32 4.04 1i2qA1 LYS 111 HB2 0.00 0.09 0.14 -0.04 1.87 2.07 1i2qA1 LYS 111 HB3 -0.00 0.07 0.11 -0.04 1.79 1.93 1i2qA1 LYS 111 HG2 0.00 -0.16 0.05 -0.04 1.46 1.31 1i2qA1 LYS 111 HG3 0.00 0.01 -0.04 -0.04 1.46 1.38 1i2qA1 LYS 111 HD2 0.01 0.03 0.09 -0.04 1.69 1.78 1i2qA1 LYS 111 HD3 0.01 0.01 0.03 -0.04 1.68 1.69 1i2qA1 LYS 111 HE2 0.01 -0.12 0.05 -0.04 2.99 2.88 1i2qA1 LYS 111 HE3 0.00 0.03 0.02 -0.04 2.99 3.01 1i2qA1 ALA 112 H -0.01 0.52 -0.23 -0.55 8.40 8.14 1i2qA1 ALA 112 HA 0.00 -0.02 0.40 -0.75 4.34 3.97 1i2qA1 ALA 112 HB3 -0.02 0.04 0.07 -0.04 1.41 1.46 1i2qA1 LYS 113 H -0.00 0.52 -0.18 -0.55 8.42 8.21 1i2qA1 LYS 113 HA 0.00 0.06 0.42 -0.75 4.32 4.04 1i2qA1 LYS 113 HB2 0.00 0.09 0.14 -0.04 1.87 2.06 1i2qA1 LYS 113 HB3 0.01 -0.03 0.01 -0.04 1.79 1.74 1i2qA1 LYS 113 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 1i2qA1 LYS 113 HG3 -0.01 0.08 0.05 -0.04 1.46 1.54 1i2qA1 LYS 113 HD2 -0.00 -0.05 -0.07 -0.04 1.69 1.53 1i2qA1 LYS 113 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1i2qA1 LYS 113 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.98 1i2qA1 LYS 113 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.88 1i2qA1 ARG 114 H 0.01 0.36 -0.35 -0.55 8.46 7.92 1i2qA1 ARG 114 HA 0.02 0.05 0.47 -0.75 4.34 4.13 1i2qA1 ARG 114 HB2 0.02 0.03 0.10 -0.04 1.90 2.02 1i2qA1 ARG 114 HB3 0.01 0.13 0.20 -0.04 1.80 2.10 1i2qA1 ARG 114 HG2 0.03 -0.06 -0.03 -0.04 1.67 1.58 1i2qA1 ARG 114 HG3 0.02 -0.01 -0.24 -0.04 1.67 1.41 1i2qA1 ARG 114 HD2 0.05 -0.02 0.09 -0.04 3.22 3.30 1i2qA1 ARG 114 HD3 0.04 0.00 0.01 -0.04 3.22 3.24 1i2qA1 LEU 115 H 0.01 0.50 -0.09 -0.55 8.37 8.25 1i2qA1 LEU 115 HA -0.03 0.02 0.43 -0.75 4.35 4.01 1i2qA1 LEU 115 HB2 0.04 0.14 0.13 -0.04 1.64 1.90 1i2qA1 LEU 115 HB3 0.08 -0.02 -0.05 -0.04 1.64 1.62 1i2qA1 LEU 115 HG 0.00 0.12 0.05 -0.04 1.64 1.76 1i2qA1 LEU 115 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.71 1i2qA1 LEU 115 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.77 1i2qA1 ILE 116 H 0.04 0.52 -0.19 -0.55 8.25 8.07 1i2qA1 ILE 116 HA 0.12 0.03 0.36 -0.75 4.18 3.93 1i2qA1 ILE 116 HB 0.02 0.09 0.14 -0.04 1.89 2.09 1i2qA1 ILE 116 HG12 0.01 0.16 0.04 -0.04 1.49 1.66 1i2qA1 ILE 116 HG13 -0.01 -0.02 -0.05 -0.04 1.21 1.09 1i2qA1 ILE 116 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 1i2qA1 ILE 116 HD13 -0.02 -0.01 -0.04 -0.04 0.88 0.76 1i2qA1 LYS 117 H 0.03 0.41 -0.37 -0.55 8.42 7.94 1i2qA1 LYS 117 HA 0.02 0.01 0.39 -0.75 4.32 3.99 1i2qA1 LYS 117 HB2 0.03 0.05 0.15 -0.04 1.87 2.06 1i2qA1 LYS 117 HB3 0.03 0.21 0.22 -0.04 1.79 2.20 1i2qA1 LYS 117 HG2 0.05 -0.04 -0.01 -0.04 1.46 1.41 1i2qA1 LYS 117 HG3 0.05 -0.01 -0.25 -0.04 1.46 1.22 1i2qA1 LYS 117 HD2 0.03 -0.02 0.06 -0.04 1.69 1.72 1i2qA1 LYS 117 HD3 0.03 -0.00 0.02 -0.04 1.68 1.68 1i2qA1 LYS 117 HE2 0.05 -0.02 -0.02 -0.04 2.99 2.96 1i2qA1 LYS 117 HE3 0.06 0.01 -0.03 -0.04 2.99 2.99 1i2qA1 LEU 118 H -0.03 0.43 -0.17 -0.55 8.37 8.05 1i2qA1 LEU 118 HA -0.12 0.03 0.43 -0.75 4.35 3.93 1i2qA1 LEU 118 HB2 -0.25 0.09 0.10 -0.04 1.64 1.55 1i2qA1 LEU 118 HB3 -0.39 -0.04 -0.01 -0.04 1.64 1.17 1i2qA1 LEU 118 HG -0.05 0.23 0.05 -0.04 1.64 1.83 1i2qA1 LEU 118 HD13 -0.18 -0.03 -0.12 -0.04 0.93 0.57 1i2qA1 LEU 118 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.73 1i2qA1 TYR 119 H 0.01 0.47 -0.21 -0.55 8.29 8.01 1i2qA1 TYR 119 HA -0.09 0.03 0.45 -0.75 4.56 4.19 1i2qA1 TYR 119 HB2 -0.06 0.09 0.12 -0.04 3.06 3.17 1i2qA1 TYR 119 HB3 -0.06 0.05 -0.11 -0.04 2.98 2.82 1i2qA1 TYR 119 HD2 -0.07 0.05 -0.09 -0.04 7.15 6.99 1i2qA1 TYR 119 HE2 -0.07 -0.05 -0.13 -0.04 6.85 6.56 1i2qA1 ASN 120 H 0.06 0.57 -0.10 -0.55 8.53 8.51 1i2qA1 ASN 120 HA 0.03 0.22 0.44 -0.75 4.76 4.70 1i2qA1 ASN 120 HB2 0.02 0.07 0.17 -0.04 2.88 3.10 1i2qA1 ASN 120 HB3 0.02 -0.08 -0.00 -0.04 2.79 2.68 1i2qA1 ASN 120 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.89 1i2qA1 ASN 120 HD22 0.01 -0.04 -0.05 -0.04 7.74 7.62 1i2qA1 ASP 121 H -0.01 0.57 -0.16 -0.55 8.40 8.26 1i2qA1 ASP 121 HA 0.02 0.00 0.42 -0.75 4.63 4.32 1i2qA1 ASP 121 HB2 -0.05 0.12 0.10 -0.04 2.71 2.84 1i2qA1 ASP 121 HB3 0.04 -0.06 0.05 -0.04 2.70 2.69 1i2qA1 ALA 122 H -0.03 0.29 -0.67 -0.55 8.40 7.44 1i2qA1 ALA 122 HA -0.05 0.08 0.65 -0.75 4.34 4.27 1i2qA1 ALA 122 HB3 -0.08 0.01 0.10 -0.04 1.41 1.40 1i2qA1 GLY 123 H 0.00 0.47 -0.43 -0.55 8.43 7.92 1i2qA1 GLY 123 HA2 0.00 0.00 0.27 -0.51 4.01 3.78 1i2qA1 GLY 123 HA3 -0.00 0.08 0.59 -0.51 4.01 4.16 1i2qA1 ILE 124 H 0.03 0.46 -0.08 -0.55 8.25 8.11 1i2qA1 ILE 124 HA -0.00 0.11 0.73 -0.75 4.18 4.26 1i2qA1 ILE 124 HB 0.11 -0.05 -0.05 -0.04 1.89 1.85 1i2qA1 ILE 124 HG12 0.06 0.04 -0.17 -0.04 1.49 1.37 1i2qA1 ILE 124 HG13 0.13 -0.06 -0.06 -0.04 1.21 1.18 1i2qA1 ILE 124 HG23 -0.08 0.04 -0.12 -0.04 0.93 0.72 1i2qA1 ILE 124 HD13 0.00 0.02 -0.14 -0.04 0.88 0.73 1i2qA1 SER 125 H -0.03 0.15 0.14 -0.55 8.46 8.17 1i2qA1 SER 125 HA -0.02 0.15 0.61 -0.75 4.49 4.48 1i2qA1 SER 125 HB2 -0.03 -0.07 0.12 -0.04 3.95 3.93 1i2qA1 SER 125 HB3 -0.02 0.09 0.07 -0.04 3.93 4.03 1i2qA1 ASN 126 H -0.04 0.17 0.17 -0.55 8.53 8.28 1i2qA1 ASN 126 HA -0.10 0.07 0.37 -0.75 4.76 4.34 1i2qA1 ASN 126 HB2 -0.05 -0.02 0.18 -0.04 2.88 2.95 1i2qA1 ASN 126 HB3 -0.08 0.09 0.18 -0.04 2.79 2.95 1i2qA1 ASN 126 HD21 -0.02 -0.06 -0.01 -0.04 7.03 6.90 1i2qA1 ASN 126 HD22 -0.04 0.41 0.02 -0.04 7.74 8.09 1i2qA1 ASP 127 H -0.07 0.05 -0.25 -0.55 8.40 7.58 1i2qA1 ASP 127 HA -0.14 0.11 0.42 -0.75 4.63 4.26 1i2qA1 ASP 127 HB2 -0.06 0.05 0.12 -0.04 2.71 2.77 1i2qA1 ASP 127 HB3 -0.06 -0.02 0.08 -0.04 2.70 2.66 1i2qA1 ARG 128 H -0.13 0.33 -0.54 -0.55 8.46 7.57 1i2qA1 ARG 128 HA -0.11 0.23 0.76 -0.75 4.34 4.47 1i2qA1 ARG 128 HB2 -0.12 0.07 0.03 -0.04 1.90 1.83 1i2qA1 ARG 128 HB3 -0.11 0.01 0.14 -0.04 1.80 1.80 1i2qA1 ARG 128 HG2 -0.06 -0.12 -0.25 -0.04 1.67 1.19 1i2qA1 ARG 128 HG3 -0.06 -0.08 -0.01 -0.04 1.67 1.48 1i2qA1 ARG 128 HD2 -0.06 0.29 0.08 -0.04 3.22 3.50 1i2qA1 ARG 128 HD3 -0.04 -0.01 0.00 -0.04 3.22 3.14 1i2qA1 ILE 129 H -0.20 0.50 -0.07 -0.55 8.25 7.94 1i2qA1 ILE 129 HA -0.25 0.23 1.17 -0.75 4.18 4.57 1i2qA1 ILE 129 HB -0.23 0.01 0.02 -0.04 1.89 1.65 1i2qA1 ILE 129 HG12 -0.89 0.01 -0.20 -0.04 1.49 0.37 1i2qA1 ILE 129 HG13 -0.34 -0.11 -0.51 -0.04 1.21 0.22 1i2qA1 ILE 129 HG23 -0.32 -0.02 -0.14 -0.04 0.93 0.40 1i2qA1 ILE 129 HD13 -0.31 -0.02 -0.21 -0.04 0.88 0.30 1i2qA1 LEU 130 H -0.16 0.54 0.28 -0.55 8.37 8.49 1i2qA1 LEU 130 HA -0.14 0.31 0.66 -0.75 4.35 4.43 1i2qA1 LEU 130 HB2 -0.06 -0.06 -0.07 -0.04 1.64 1.41 1i2qA1 LEU 130 HB3 -0.04 -0.10 -0.29 -0.04 1.64 1.17 1i2qA1 LEU 130 HG -0.16 0.04 -0.46 -0.04 1.64 1.03 1i2qA1 LEU 130 HD13 0.06 -0.02 -0.29 -0.04 0.93 0.63 1i2qA1 LEU 130 HD23 -0.35 0.06 -0.24 -0.04 0.89 0.32 1i2qA1 ILE 131 H -0.06 0.64 0.26 -0.55 8.25 8.54 1i2qA1 ILE 131 HA -0.02 0.20 0.82 -0.75 4.18 4.42 1i2qA1 ILE 131 HB -0.03 0.02 0.08 -0.04 1.89 1.91 1i2qA1 ILE 131 HG12 -0.05 0.07 -0.07 -0.04 1.49 1.41 1i2qA1 ILE 131 HG13 -0.02 -0.01 -0.03 -0.04 1.21 1.11 1i2qA1 ILE 131 HG23 -0.02 -0.03 -0.14 -0.04 0.93 0.70 1i2qA1 ILE 131 HD13 0.02 0.00 -0.06 -0.04 0.88 0.80 1i2qA1 LYS 132 H -0.02 0.65 0.25 -0.55 8.42 8.74 1i2qA1 LYS 132 HA -0.00 0.30 0.90 -0.75 4.32 4.76 1i2qA1 LYS 132 HB2 -0.00 0.02 -0.17 -0.04 1.87 1.68 1i2qA1 LYS 132 HB3 -0.02 -0.11 -0.15 -0.04 1.79 1.47 1i2qA1 LYS 132 HG2 0.01 -0.11 -0.22 -0.04 1.46 1.10 1i2qA1 LYS 132 HG3 0.04 0.12 -0.06 -0.04 1.46 1.51 1i2qA1 LYS 132 HD2 0.02 0.03 -0.13 -0.04 1.69 1.58 1i2qA1 LYS 132 HD3 -0.02 0.04 -0.06 -0.04 1.68 1.60 1i2qA1 LYS 132 HE2 0.14 -0.11 -0.09 -0.04 2.99 2.89 1i2qA1 LYS 132 HE3 0.15 -0.01 -0.13 -0.04 2.99 2.96 1i2qA1 LEU 133 H -0.01 0.57 0.33 -0.55 8.37 8.71 1i2qA1 LEU 133 HA -0.03 0.12 0.87 -0.75 4.35 4.56 1i2qA1 LEU 133 HB2 -0.05 0.04 -0.11 -0.04 1.64 1.48 1i2qA1 LEU 133 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.57 1i2qA1 LEU 133 HG -0.03 0.01 -0.45 -0.04 1.64 1.12 1i2qA1 LEU 133 HD13 -0.04 0.04 -0.15 -0.04 0.93 0.73 1i2qA1 LEU 133 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 1i2qA1 ALA 134 H -0.04 0.12 0.13 -0.55 8.40 8.07 1i2qA1 ALA 134 HA -0.04 0.11 0.41 -0.75 4.34 4.06 1i2qA1 ALA 134 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 1i2qA1 SER 135 H -0.07 0.50 0.13 -0.55 8.46 8.48 1i2qA1 SER 135 HA -0.07 0.12 0.44 -0.75 4.49 4.23 1i2qA1 SER 135 HB2 -0.04 0.04 -0.01 -0.04 3.95 3.89 1i2qA1 SER 135 HB3 -0.02 -0.06 0.08 -0.04 3.93 3.89 1i2qA1 THR 136 H -0.08 0.36 -0.29 -0.55 8.28 7.72 1i2qA1 THR 136 HA 0.07 0.15 0.58 -0.75 4.39 4.43 1i2qA1 THR 136 HB 0.10 -0.08 0.14 -0.04 4.32 4.44 1i2qA1 THR 136 HG23 -0.27 0.01 -0.09 -0.04 1.22 0.83 1i2qA1 TRP 137 H 0.25 0.18 0.13 -0.55 7.97 7.99 1i2qA1 TRP 137 HA -0.52 0.14 0.37 -0.75 4.62 3.85 1i2qA1 TRP 137 HB2 -0.34 0.04 0.11 -0.04 3.23 3.00 1i2qA1 TRP 137 HB3 -0.06 -0.02 0.12 -0.04 3.23 3.22 1i2qA1 TRP 137 HD1 -0.05 0.00 -0.14 -0.04 7.22 6.99 1i2qA1 TRP 137 HE1 -0.05 0.04 -0.02 -0.04 10.20 10.12 1i2qA1 TRP 137 HE3 -1.70 -0.01 -0.05 -0.04 7.59 5.79 1i2qA1 TRP 137 HZ2 -0.05 0.02 -0.01 -0.04 7.44 7.36 1i2qA1 TRP 137 HZ3 -0.23 0.04 -0.15 -0.04 7.13 6.75 1i2qA1 TRP 137 HH2 -0.06 0.21 -0.17 -0.04 7.19 7.13 1i2qA1 GLN 138 H 0.14 0.10 -0.14 -0.55 8.47 8.02 1i2qA1 GLN 138 HA -0.07 0.08 0.36 -0.75 4.36 3.96 1i2qA1 GLN 138 HB2 0.04 0.15 0.02 -0.04 2.15 2.33 1i2qA1 GLN 138 HB3 0.02 -0.07 -0.30 -0.04 2.02 1.63 1i2qA1 GLN 138 HG2 0.15 0.32 -0.18 -0.04 2.40 2.65 1i2qA1 GLN 138 HG3 0.13 -0.02 -0.01 -0.04 2.39 2.45 1i2qA1 GLN 138 HE21 0.24 0.00 0.02 -0.04 6.97 7.20 1i2qA1 GLN 138 HE22 0.24 0.04 0.00 -0.04 7.69 7.93 1i2qA1 GLY 139 H -0.10 0.07 -0.33 -0.55 8.43 7.52 1i2qA1 GLY 139 HA2 -0.10 0.04 0.41 -0.51 4.01 3.84 1i2qA1 GLY 139 HA3 -0.11 0.26 0.32 -0.51 4.01 3.97 1i2qA1 ILE 140 H -0.26 0.49 -0.22 -0.55 8.25 7.71 1i2qA1 ILE 140 HA -0.21 0.05 0.37 -0.75 4.18 3.64 1i2qA1 ILE 140 HB -0.63 0.07 0.07 -0.04 1.89 1.36 1i2qA1 ILE 140 HG12 -0.18 -0.01 -0.11 -0.04 1.49 1.15 1i2qA1 ILE 140 HG13 -0.20 0.06 -0.13 -0.04 1.21 0.91 1i2qA1 ILE 140 HG23 -0.40 0.00 -0.23 -0.04 0.93 0.26 1i2qA1 ILE 140 HD13 -0.24 -0.03 -0.19 -0.04 0.88 0.38 1i2qA1 ARG 141 H -0.49 0.45 -0.15 -0.55 8.46 7.72 1i2qA1 ARG 141 HA -0.35 0.09 0.41 -0.75 4.34 3.74 1i2qA1 ARG 141 HB2 -0.27 0.01 0.10 -0.04 1.90 1.70 1i2qA1 ARG 141 HB3 -0.21 -0.01 0.01 -0.04 1.80 1.54 1i2qA1 ARG 141 HG2 -1.24 0.11 0.05 -0.04 1.67 0.55 1i2qA1 ARG 141 HG3 -0.53 -0.10 -0.04 -0.04 1.67 0.96 1i2qA1 ARG 141 HD2 -0.37 -0.06 -0.02 -0.04 3.22 2.73 1i2qA1 ARG 141 HD3 -0.18 0.00 0.00 -0.04 3.22 3.00 1i2qA1 ALA 142 H -0.17 0.38 -0.33 -0.55 8.40 7.73 1i2qA1 ALA 142 HA -0.08 0.01 0.44 -0.75 4.34 3.95 1i2qA1 ALA 142 HB3 -0.07 0.02 0.09 -0.04 1.41 1.40 1i2qA1 ALA 143 H -0.12 0.56 -0.15 -0.55 8.40 8.14 1i2qA1 ALA 143 HA -0.06 -0.01 0.33 -0.75 4.34 3.85 1i2qA1 ALA 143 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 1i2qA1 GLU 144 H -0.14 0.49 -0.20 -0.55 8.60 8.20 1i2qA1 GLU 144 HA -0.08 0.19 0.39 -0.75 4.29 4.04 1i2qA1 GLU 144 HB2 -0.16 -0.01 0.15 -0.04 2.09 2.02 1i2qA1 GLU 144 HB3 -0.14 0.02 0.14 -0.04 1.99 1.96 1i2qA1 GLU 144 HG2 -0.07 -0.05 -0.16 -0.04 2.34 2.01 1i2qA1 GLU 144 HG3 -0.08 0.19 0.11 -0.04 2.34 2.52 1i2qA1 GLN 145 H -0.08 0.34 -0.31 -0.55 8.47 7.87 1i2qA1 GLN 145 HA -0.04 0.05 0.46 -0.75 4.36 4.07 1i2qA1 GLN 145 HB2 -0.05 -0.01 0.12 -0.04 2.15 2.16 1i2qA1 GLN 145 HB3 -0.05 0.12 0.19 -0.04 2.02 2.24 1i2qA1 GLN 145 HG2 -0.03 -0.08 -0.01 -0.04 2.40 2.24 1i2qA1 GLN 145 HG3 -0.03 0.01 -0.20 -0.04 2.39 2.14 1i2qA1 GLN 145 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.92 1i2qA1 GLN 145 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.58 1i2qA1 LEU 146 H -0.05 0.53 0.01 -0.55 8.37 8.32 1i2qA1 LEU 146 HA -0.03 -0.02 0.38 -0.75 4.35 3.93 1i2qA1 LEU 146 HB2 -0.04 0.05 0.11 -0.04 1.64 1.73 1i2qA1 LEU 146 HB3 -0.03 0.01 -0.04 -0.04 1.64 1.54 1i2qA1 LEU 146 HG -0.04 0.06 0.04 -0.04 1.64 1.66 1i2qA1 LEU 146 HD13 -0.03 -0.04 -0.17 -0.04 0.93 0.65 1i2qA1 LEU 146 HD23 -0.02 0.00 -0.00 -0.04 0.89 0.83 1i2qA1 GLU 147 H -0.03 0.63 -0.14 -0.55 8.60 8.52 1i2qA1 GLU 147 HA -0.01 0.11 0.37 -0.75 4.29 4.01 1i2qA1 GLU 147 HB2 -0.02 0.16 0.10 -0.04 2.09 2.29 1i2qA1 GLU 147 HB3 0.01 -0.01 0.03 -0.04 1.99 1.98 1i2qA1 GLU 147 HG2 -0.01 0.10 0.11 -0.04 2.34 2.50 1i2qA1 GLU 147 HG3 -0.00 0.03 -0.10 -0.04 2.34 2.22 1i2qA1 LYS 148 H -0.02 0.37 -0.32 -0.55 8.42 7.89 1i2qA1 LYS 148 HA -0.01 0.04 0.47 -0.75 4.32 4.07 1i2qA1 LYS 148 HB2 -0.02 0.20 0.19 -0.04 1.87 2.19 1i2qA1 LYS 148 HB3 -0.01 -0.10 0.07 -0.04 1.79 1.71 1i2qA1 LYS 148 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.42 1i2qA1 LYS 148 HG3 -0.02 0.22 0.12 -0.04 1.46 1.74 1i2qA1 LYS 148 HD2 -0.03 -0.03 0.03 -0.04 1.69 1.62 1i2qA1 LYS 148 HD3 -0.02 -0.07 0.03 -0.04 1.68 1.58 1i2qA1 LYS 148 HE2 -0.02 -0.02 0.01 -0.04 2.99 2.92 1i2qA1 LYS 148 HE3 -0.03 0.08 -0.01 -0.04 2.99 2.99 1i2qA1 GLU 149 H -0.02 0.34 -0.37 -0.55 8.60 8.01 1i2qA1 GLU 149 HA -0.01 0.13 0.75 -0.75 4.29 4.40 1i2qA1 GLU 149 HB2 -0.02 0.03 0.11 -0.04 2.09 2.17 1i2qA1 GLU 149 HB3 -0.01 -0.06 0.17 -0.04 1.99 2.04 1i2qA1 GLU 149 HG2 -0.01 -0.02 -0.07 -0.04 2.34 2.20 1i2qA1 GLU 149 HG3 -0.02 0.22 -0.02 -0.04 2.34 2.48 1i2qA1 GLY 150 H -0.01 0.41 -0.48 -0.55 8.43 7.80 1i2qA1 GLY 150 HA2 -0.01 0.03 0.25 -0.51 4.01 3.77 1i2qA1 GLY 150 HA3 -0.02 0.04 0.50 -0.51 4.01 4.02 1i2qA1 ILE 151 H -0.02 0.56 -0.11 -0.55 8.25 8.13 1i2qA1 ILE 151 HA -0.06 0.14 0.87 -0.75 4.18 4.38 1i2qA1 ILE 151 HB -0.03 -0.03 -0.02 -0.04 1.89 1.77 1i2qA1 ILE 151 HG12 -0.03 0.02 -0.12 -0.04 1.49 1.32 1i2qA1 ILE 151 HG13 -0.02 0.11 -0.41 -0.04 1.21 0.84 1i2qA1 ILE 151 HG23 -0.04 -0.02 -0.19 -0.04 0.93 0.64 1i2qA1 ILE 151 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 1i2qA1 ASN 152 H -0.12 0.27 0.10 -0.55 8.53 8.23 1i2qA1 ASN 152 HA -0.02 0.06 0.65 -0.75 4.76 4.70 1i2qA1 ASN 152 HB2 -0.35 0.21 0.16 -0.04 2.88 2.85 1i2qA1 ASN 152 HB3 -0.41 -0.05 0.06 -0.04 2.79 2.35 1i2qA1 ASN 152 HD21 0.02 0.04 -0.07 -0.04 7.03 6.98 1i2qA1 ASN 152 HD22 0.07 -0.04 -0.01 -0.04 7.74 7.72 1i2qA1 CYS 153 H 0.06 0.04 0.27 -0.55 8.50 8.33 1i2qA1 CYS 153 HA -0.02 0.21 1.12 -0.75 4.58 5.13 1i2qA1 CYS 153 HB2 0.00 -0.08 0.04 -0.04 2.97 2.89 1i2qA1 CYS 153 HB3 -0.01 0.00 0.00 -0.04 2.97 2.92 1i2qA1 ASN 154 H 0.00 0.72 0.14 -0.55 8.53 8.85 1i2qA1 ASN 154 HA 0.07 0.24 0.64 -0.75 4.76 4.96 1i2qA1 ASN 154 HB2 0.04 0.07 -0.26 -0.04 2.88 2.69 1i2qA1 ASN 154 HB3 0.02 -0.08 -0.13 -0.04 2.79 2.56 1i2qA1 ASN 154 HD21 0.05 -0.04 -0.23 -0.04 7.03 6.77 1i2qA1 ASN 154 HD22 0.03 0.04 -0.20 -0.04 7.74 7.57 1i2qA1 LEU 155 H 0.03 0.80 0.20 -0.55 8.37 8.85 1i2qA1 LEU 155 HA -0.02 0.15 0.71 -0.75 4.35 4.43 1i2qA1 LEU 155 HB2 -0.00 0.11 0.17 -0.04 1.64 1.87 1i2qA1 LEU 155 HB3 -0.03 -0.06 -0.03 -0.04 1.64 1.48 1i2qA1 LEU 155 HG -0.06 0.01 -0.08 -0.04 1.64 1.47 1i2qA1 LEU 155 HD13 -0.08 0.01 -0.26 -0.04 0.93 0.56 1i2qA1 LEU 155 HD23 -0.02 0.02 -0.26 -0.04 0.89 0.58 1i2qA1 ALA 156 H -0.01 0.65 0.27 -0.55 8.40 8.76 1i2qA1 ALA 156 HA 0.03 0.19 0.83 -0.75 4.34 4.65 1i2qA1 ALA 156 HB3 0.14 -0.02 -0.04 -0.04 1.41 1.45 1i2qA1 LEU 157 H -0.77 0.21 0.15 -0.55 8.37 7.40 1i2qA1 LEU 157 HA -1.35 0.03 0.31 -0.75 4.35 2.59 1i2qA1 LEU 157 HB2 -0.17 0.02 -0.06 -0.04 1.64 1.38 1i2qA1 LEU 157 HB3 -0.10 0.01 0.24 -0.04 1.64 1.75 1i2qA1 LEU 157 HG -0.19 -0.03 -0.12 -0.04 1.64 1.27 1i2qA1 LEU 157 HD13 -0.01 0.02 -0.11 -0.04 0.93 0.79 1i2qA1 LEU 157 HD23 -0.55 0.02 0.03 -0.04 0.89 0.35 1i2qA1 LEU 158 H -0.43 0.26 -0.17 -0.55 8.37 7.49 1i2qA1 LEU 158 HA -0.15 0.08 0.63 -0.75 4.35 4.16 1i2qA1 LEU 158 HB2 -0.11 0.13 -0.24 -0.04 1.64 1.38 1i2qA1 LEU 158 HB3 -0.14 -0.06 -0.14 -0.04 1.64 1.27 1i2qA1 LEU 158 HG -0.03 -0.09 -0.15 -0.04 1.64 1.33 1i2qA1 LEU 158 HD13 -0.03 0.02 -0.22 -0.04 0.93 0.66 1i2qA1 LEU 158 HD23 -0.06 -0.01 -0.36 -0.04 0.89 0.43 1i2qA1 PHE 159 H 0.07 0.05 0.18 -0.55 8.34 8.09 1i2qA1 PHE 159 HA -0.01 0.23 0.96 -0.75 4.62 5.05 1i2qA1 PHE 159 HB2 -0.01 -0.00 0.09 -0.04 3.15 3.19 1i2qA1 PHE 159 HB3 -0.08 -0.02 -0.07 -0.04 3.06 2.84 1i2qA1 PHE 159 HD2 -0.04 0.06 -0.11 -0.04 7.28 7.16 1i2qA1 PHE 159 HE2 -0.08 0.03 -0.16 -0.04 7.38 7.12 1i2qA1 PHE 159 HZ -0.14 -0.02 -0.08 -0.04 7.32 7.04 1i2qA1 SER 160 H 0.20 0.02 0.20 -0.55 8.46 8.32 1i2qA1 SER 160 HA 0.06 0.29 0.85 -0.75 4.49 4.94 1i2qA1 SER 160 HB2 -0.01 0.05 0.19 -0.04 3.95 4.13 1i2qA1 SER 160 HB3 -0.06 0.10 0.16 -0.04 3.93 4.10 1i2qA1 PHE 161 H 0.16 0.26 0.17 -0.55 8.34 8.37 1i2qA1 PHE 161 HA -0.02 0.15 0.41 -0.75 4.62 4.39 1i2qA1 PHE 161 HB2 -0.04 0.08 0.11 -0.04 3.15 3.25 1i2qA1 PHE 161 HB3 -0.05 0.01 0.07 -0.04 3.06 3.04 1i2qA1 PHE 161 HD2 -0.08 -0.01 -0.11 -0.04 7.28 7.04 1i2qA1 PHE 161 HE2 -0.23 0.07 -0.06 -0.04 7.38 7.11 1i2qA1 PHE 161 HZ -1.57 0.09 -0.03 -0.04 7.32 5.76 1i2qA1 ALA 162 H 0.06 0.08 -0.19 -0.55 8.40 7.81 1i2qA1 ALA 162 HA 0.00 0.14 0.37 -0.75 4.34 4.09 1i2qA1 ALA 162 HB3 -0.11 0.01 0.01 -0.04 1.41 1.28 1i2qA1 GLN 163 H 0.09 0.03 -0.35 -0.55 8.47 7.70 1i2qA1 GLN 163 HA 0.44 0.08 0.38 -0.75 4.36 4.51 1i2qA1 GLN 163 HB2 0.09 0.08 0.12 -0.04 2.15 2.40 1i2qA1 GLN 163 HB3 0.07 0.07 -0.03 -0.04 2.02 2.08 1i2qA1 GLN 163 HG2 0.25 0.24 0.08 -0.04 2.40 2.92 1i2qA1 GLN 163 HG3 0.16 -0.11 0.07 -0.04 2.39 2.47 1i2qA1 GLN 163 HE21 0.10 0.24 0.20 -0.04 6.97 7.47 1i2qA1 GLN 163 HE22 0.05 0.44 0.09 -0.04 7.69 8.22 1i2qA1 ALA 164 H -0.08 0.31 -0.23 -0.55 8.40 7.86 1i2qA1 ALA 164 HA -0.01 0.03 0.31 -0.75 4.34 3.92 1i2qA1 ALA 164 HB3 -0.21 0.04 0.03 -0.04 1.41 1.23 1i2qA1 ARG 165 H -0.45 0.61 -0.12 -0.55 8.46 7.95 1i2qA1 ARG 165 HA -0.25 0.09 0.40 -0.75 4.34 3.83 1i2qA1 ARG 165 HB2 -0.76 0.03 0.07 -0.04 1.90 1.20 1i2qA1 ARG 165 HB3 -0.20 -0.01 0.12 -0.04 1.80 1.68 1i2qA1 ARG 165 HG2 -0.03 -0.04 -0.24 -0.04 1.67 1.32 1i2qA1 ARG 165 HG3 -0.05 0.06 0.01 -0.04 1.67 1.65 1i2qA1 ARG 165 HD2 0.01 0.03 -0.03 -0.04 3.22 3.19 1i2qA1 ARG 165 HD3 0.03 -0.08 -0.04 -0.04 3.22 3.09 1i2qA1 ALA 166 H 0.04 0.53 -0.16 -0.55 8.40 8.26 1i2qA1 ALA 166 HA 0.00 0.01 0.35 -0.75 4.34 3.95 1i2qA1 ALA 166 HB3 0.08 -0.01 0.04 -0.04 1.41 1.48 1i2qA1 CYS 167 H -0.06 0.51 -0.31 -0.55 8.50 8.09 1i2qA1 CYS 167 HA -0.13 -0.00 0.41 -0.75 4.58 4.10 1i2qA1 CYS 167 HB2 0.01 0.13 0.10 -0.04 2.97 3.18 1i2qA1 CYS 167 HB3 -0.01 -0.01 -0.11 -0.04 2.97 2.79 1i2qA1 ALA 168 H -0.22 0.53 -0.09 -0.55 8.40 8.07 1i2qA1 ALA 168 HA -0.46 0.03 0.41 -0.75 4.34 3.57 1i2qA1 ALA 168 HB3 -1.41 0.03 0.08 -0.04 1.41 0.06 1i2qA1 GLU 169 H -0.27 0.49 -0.18 -0.55 8.60 8.09 1i2qA1 GLU 169 HA -0.07 0.10 0.42 -0.75 4.29 3.97 1i2qA1 GLU 169 HB2 -0.07 0.03 0.09 -0.04 2.09 2.09 1i2qA1 GLU 169 HB3 -0.02 -0.06 0.07 -0.04 1.99 1.94 1i2qA1 GLU 169 HG2 0.04 0.05 -0.01 -0.04 2.34 2.37 1i2qA1 GLU 169 HG3 -0.15 0.13 0.05 -0.04 2.34 2.34 1i2qA1 ALA 170 H -0.16 0.27 -0.48 -0.55 8.40 7.48 1i2qA1 ALA 170 HA -0.11 0.06 0.55 -0.75 4.34 4.09 1i2qA1 ALA 170 HB3 -0.18 -0.02 0.07 -0.04 1.41 1.24 1i2qA1 GLY 171 H -0.11 0.36 -0.46 -0.55 8.43 7.67 1i2qA1 GLY 171 HA2 -0.05 0.05 0.28 -0.51 4.01 3.78 1i2qA1 GLY 171 HA3 -0.03 0.04 0.36 -0.51 4.01 3.87 1i2qA1 VAL 172 H -0.07 0.22 -0.15 -0.55 8.24 7.70 1i2qA1 VAL 172 HA 0.01 0.09 0.37 -0.75 4.13 3.85 1i2qA1 VAL 172 HB 0.01 -0.07 -0.01 -0.04 2.12 2.01 1i2qA1 VAL 172 HG13 -0.07 0.01 -0.10 -0.04 0.97 0.77 1i2qA1 VAL 172 HG23 -0.01 0.01 -0.29 -0.04 0.95 0.62 1i2qA1 PHE 173 H 0.17 -0.01 0.24 -0.55 8.34 8.18 1i2qA1 PHE 173 HA 0.00 0.15 0.40 -0.75 4.62 4.42 1i2qA1 PHE 173 HB2 -0.01 -0.04 0.21 -0.04 3.15 3.26 1i2qA1 PHE 173 HB3 -0.01 0.11 0.20 -0.04 3.06 3.31 1i2qA1 PHE 173 HD2 -0.00 -0.00 -0.15 -0.04 7.28 7.09 1i2qA1 PHE 173 HE2 0.00 -0.01 -0.07 -0.04 7.38 7.26 1i2qA1 PHE 173 HZ 0.00 0.02 -0.04 -0.04 7.32 7.26 1i2qA1 LEU 174 H 0.15 0.29 0.06 -0.55 8.37 8.32 1i2qA1 LEU 174 HA 0.02 0.23 0.74 -0.75 4.35 4.59 1i2qA1 LEU 174 HB2 0.17 0.11 -0.25 -0.04 1.64 1.63 1i2qA1 LEU 174 HB3 0.26 -0.02 -0.10 -0.04 1.64 1.73 1i2qA1 LEU 174 HG 0.07 0.12 -0.13 -0.04 1.64 1.66 1i2qA1 LEU 174 HD13 0.15 -0.01 -0.23 -0.04 0.93 0.80 1i2qA1 LEU 174 HD23 0.08 -0.06 -0.54 -0.04 0.89 0.33 1i2qA1 ILE 175 H 0.05 0.72 0.26 -0.55 8.25 8.74 1i2qA1 ILE 175 HA 0.03 0.12 0.99 -0.75 4.18 4.57 1i2qA1 ILE 175 HB -0.01 -0.07 -0.03 -0.04 1.89 1.74 1i2qA1 ILE 175 HG12 0.04 0.21 -0.05 -0.04 1.49 1.66 1i2qA1 ILE 175 HG13 -0.03 -0.13 -0.01 -0.04 1.21 0.99 1i2qA1 ILE 175 HG23 0.07 0.00 -0.20 -0.04 0.93 0.76 1i2qA1 ILE 175 HD13 -0.23 -0.01 -0.12 -0.04 0.88 0.47 1i2qA1 SER 176 H 0.03 0.68 0.12 -0.55 8.46 8.74 1i2qA1 SER 176 HA 0.03 0.57 0.98 -0.75 4.49 5.32 1i2qA1 SER 176 HB2 0.18 -0.18 0.03 -0.04 3.95 3.94 1i2qA1 SER 176 HB3 0.12 -0.06 -0.04 -0.04 3.93 3.90 1i2qA1 PRO 177 HA -0.09 0.11 0.65 -0.51 4.44 4.60 1i2qA1 PRO 177 HB2 -0.04 0.00 -0.06 -0.04 2.28 2.14 1i2qA1 PRO 177 HB3 -0.06 0.02 -0.05 -0.04 2.02 1.89 1i2qA1 PRO 177 HG2 -0.02 -0.05 0.02 -0.04 2.03 1.93 1i2qA1 PRO 177 HG3 -0.05 0.08 -0.07 -0.04 2.03 1.95 1i2qA1 PRO 177 HD2 -0.01 0.33 -0.14 -0.04 3.68 3.82 1i2qA1 PRO 177 HD3 -0.04 0.07 -0.27 -0.04 3.65 3.37 1i2qA1 PHE 178 H -0.15 0.32 0.20 -0.55 8.34 8.16 1i2qA1 PHE 178 HA -0.21 0.22 0.66 -0.75 4.62 4.54 1i2qA1 PHE 178 HB2 -0.57 0.04 0.15 -0.04 3.15 2.72 1i2qA1 PHE 178 HB3 -0.01 -0.14 0.09 -0.04 3.06 2.96 1i2qA1 PHE 178 HD2 -0.09 0.08 -0.10 -0.04 7.28 7.14 1i2qA1 PHE 178 HE2 0.02 0.06 0.01 -0.04 7.38 7.43 1i2qA1 PHE 178 HZ 0.14 0.04 -0.04 -0.04 7.32 7.42 1i2qA1 VAL 179 H -0.24 0.49 0.30 -0.55 8.24 8.24 1i2qA1 VAL 179 HA 0.00 0.02 0.34 -0.75 4.13 3.74 1i2qA1 VAL 179 HB -0.41 0.09 0.09 -0.04 2.12 1.85 1i2qA1 VAL 179 HG13 0.09 -0.06 -0.25 -0.04 0.97 0.70 1i2qA1 VAL 179 HG23 -0.04 0.07 0.01 -0.04 0.95 0.95 1i2qA1 GLY 180 H -0.19 1.10 0.32 -0.55 8.43 9.11 1i2qA1 GLY 180 HA2 0.03 -0.06 0.45 -0.51 4.01 3.91 1i2qA1 GLY 180 HA3 -0.01 0.10 0.23 -0.51 4.01 3.82 1i2qA1 ARG 181 H 0.14 0.21 -0.22 -0.55 8.46 8.04 1i2qA1 ARG 181 HA 0.14 0.07 0.46 -0.75 4.34 4.25 1i2qA1 ARG 181 HB2 0.53 0.12 0.03 -0.04 1.90 2.54 1i2qA1 ARG 181 HB3 0.22 0.01 0.04 -0.04 1.80 2.03 1i2qA1 ARG 181 HG2 0.16 0.02 -0.03 -0.04 1.67 1.79 1i2qA1 ARG 181 HG3 0.28 -0.04 0.00 -0.04 1.67 1.88 1i2qA1 ARG 181 HD2 0.52 -0.00 -0.01 -0.04 3.22 3.70 1i2qA1 ARG 181 HD3 0.18 0.03 -0.01 -0.04 3.22 3.39 1i2qA1 ILE 182 H 0.20 0.39 -0.30 -0.55 8.25 7.99 1i2qA1 ILE 182 HA 0.20 0.05 0.46 -0.75 4.18 4.13 1i2qA1 ILE 182 HB 0.12 0.12 0.14 -0.04 1.89 2.23 1i2qA1 ILE 182 HG12 0.37 -0.08 -0.02 -0.04 1.49 1.72 1i2qA1 ILE 182 HG13 0.34 0.28 0.06 -0.04 1.21 1.85 1i2qA1 ILE 182 HG23 0.15 -0.00 -0.21 -0.04 0.93 0.82 1i2qA1 ILE 182 HD13 0.13 0.00 -0.03 -0.04 0.88 0.94 1i2qA1 LEU 183 H 0.09 0.32 -0.09 -0.55 8.37 8.14 1i2qA1 LEU 183 HA -0.03 0.03 0.45 -0.75 4.35 4.04 1i2qA1 LEU 183 HB2 -0.03 -0.12 0.14 -0.04 1.64 1.59 1i2qA1 LEU 183 HB3 0.04 0.19 0.23 -0.04 1.64 2.06 1i2qA1 LEU 183 HG 0.03 0.07 -0.21 -0.04 1.64 1.49 1i2qA1 LEU 183 HD13 -0.25 -0.01 0.02 -0.04 0.93 0.65 1i2qA1 LEU 183 HD23 0.04 -0.01 0.01 -0.04 0.89 0.88 1i2qA1 ASP 184 H 0.11 0.50 -0.09 -0.55 8.40 8.37 1i2qA1 ASP 184 HA 0.07 0.04 0.35 -0.75 4.63 4.34 1i2qA1 ASP 184 HB2 0.11 0.10 0.14 -0.04 2.71 3.02 1i2qA1 ASP 184 HB3 0.06 0.00 -0.02 -0.04 2.70 2.71 1i2qA1 TRP 185 H 0.29 0.35 -0.36 -0.55 7.97 7.70 1i2qA1 TRP 185 HA -0.07 0.04 0.43 -0.75 4.62 4.26 1i2qA1 TRP 185 HB2 -0.11 0.03 0.15 -0.04 3.23 3.26 1i2qA1 TRP 185 HB3 -0.09 0.09 0.14 -0.04 3.23 3.32 1i2qA1 TRP 185 HD1 -0.16 -0.02 0.03 -0.04 7.22 7.03 1i2qA1 TRP 185 HE1 -0.15 0.03 -0.02 -0.04 10.20 10.01 1i2qA1 TRP 185 HE3 -1.16 0.07 -0.29 -0.04 7.59 6.17 1i2qA1 TRP 185 HZ2 -0.17 0.04 -0.13 -0.04 7.44 7.14 1i2qA1 TRP 185 HZ3 -0.83 0.04 -0.07 -0.04 7.13 6.23 1i2qA1 TRP 185 HH2 -0.22 0.05 -0.02 -0.04 7.19 6.96 1i2qA1 TYR 186 H 0.47 0.40 -0.08 -0.55 8.29 8.53 1i2qA1 TYR 186 HA 0.11 0.01 0.38 -0.75 4.56 4.30 1i2qA1 TYR 186 HB2 -0.04 0.04 0.17 -0.04 3.06 3.19 1i2qA1 TYR 186 HB3 0.15 0.04 -0.01 -0.04 2.98 3.11 1i2qA1 TYR 186 HD2 0.22 0.22 0.06 -0.04 7.15 7.61 1i2qA1 TYR 186 HE2 0.09 -0.03 0.00 -0.04 6.85 6.87 1i2qA1 LYS 187 H 0.13 0.47 -0.17 -0.55 8.42 8.29 1i2qA1 LYS 187 HA 0.18 0.19 0.48 -0.75 4.32 4.42 1i2qA1 LYS 187 HB2 0.06 0.02 0.15 -0.04 1.87 2.06 1i2qA1 LYS 187 HB3 0.06 -0.02 0.01 -0.04 1.79 1.80 1i2qA1 LYS 187 HG2 0.23 0.12 0.08 -0.04 1.46 1.84 1i2qA1 LYS 187 HG3 0.14 -0.04 -0.02 -0.04 1.46 1.50 1i2qA1 LYS 187 HD2 0.07 -0.10 -0.04 -0.04 1.69 1.58 1i2qA1 LYS 187 HD3 0.07 0.01 0.04 -0.04 1.68 1.76 1i2qA1 LYS 187 HE2 0.15 0.34 0.13 -0.04 2.99 3.57 1i2qA1 LYS 187 HE3 0.12 -0.15 -0.01 -0.04 2.99 2.91 1i2qA1 ALA 188 H -0.11 0.35 -0.18 -0.55 8.40 7.92 1i2qA1 ALA 188 HA -0.11 0.12 0.61 -0.75 4.34 4.21 1i2qA1 ALA 188 HB3 -0.18 -0.03 0.10 -0.04 1.41 1.26 1i2qA1 ASN 189 H -0.53 0.51 -0.03 -0.55 8.53 7.93 1i2qA1 ASN 189 HA -0.39 0.19 0.92 -0.75 4.76 4.72 1i2qA1 ASN 189 HB2 -2.07 0.03 0.05 -0.04 2.88 0.85 1i2qA1 ASN 189 HB3 -0.93 -0.08 0.17 -0.04 2.79 1.92 1i2qA1 ASN 189 HD21 -0.95 -0.08 -0.02 -0.04 7.03 5.95 1i2qA1 ASN 189 HD22 -2.77 0.09 0.06 -0.04 7.74 5.08 1i2qA1 THR 190 H -0.16 0.41 -0.29 -0.55 8.28 7.69 1i2qA1 THR 190 HA -0.06 0.07 0.88 -0.75 4.39 4.52 1i2qA1 THR 190 HB 0.14 0.64 0.17 -0.04 4.32 5.24 1i2qA1 THR 190 HG23 0.16 -0.07 -0.01 -0.04 1.22 1.26 1i2qA1 ASP 191 H 0.01 0.07 0.14 -0.55 8.40 8.06 1i2qA1 ASP 191 HA -0.02 0.11 0.44 -0.75 4.63 4.40 1i2qA1 ASP 191 HB2 -0.01 0.02 0.11 -0.04 2.71 2.79 1i2qA1 ASP 191 HB3 0.00 -0.06 0.19 -0.04 2.70 2.79 1i2qA1 LYS 192 H 0.02 -0.00 -0.05 -0.55 8.42 7.84 1i2qA1 LYS 192 HA -0.08 -0.01 0.48 -0.75 4.32 3.95 1i2qA1 LYS 192 HB2 -0.09 -0.03 0.09 -0.04 1.87 1.80 1i2qA1 LYS 192 HB3 -0.11 0.01 0.05 -0.04 1.79 1.70 1i2qA1 LYS 192 HG2 -0.76 -0.01 -0.26 -0.04 1.46 0.40 1i2qA1 LYS 192 HG3 -0.27 -0.03 0.06 -0.04 1.46 1.18 1i2qA1 LYS 192 HD2 -0.19 -0.02 0.01 -0.04 1.69 1.45 1i2qA1 LYS 192 HD3 -0.53 -0.03 -0.05 -0.04 1.68 1.04 1i2qA1 LYS 192 HE2 -0.64 0.25 0.12 -0.04 2.99 2.68 1i2qA1 LYS 192 HE3 -0.24 -0.02 0.07 -0.04 2.99 2.75 1i2qA1 LYS 193 H -0.07 0.05 0.24 -0.55 8.42 8.08 1i2qA1 LYS 193 HA 0.12 0.27 0.87 -0.75 4.32 4.82 1i2qA1 LYS 193 HB2 0.00 -0.07 0.06 -0.04 1.87 1.82 1i2qA1 LYS 193 HB3 0.03 -0.04 0.12 -0.04 1.79 1.87 1i2qA1 LYS 193 HG2 -0.01 0.13 0.08 -0.04 1.46 1.62 1i2qA1 LYS 193 HG3 -0.00 -0.08 0.05 -0.04 1.46 1.38 1i2qA1 LYS 193 HD2 0.01 -0.11 0.05 -0.04 1.69 1.61 1i2qA1 LYS 193 HD3 0.03 0.14 -0.24 -0.04 1.68 1.57 1i2qA1 LYS 193 HE2 -0.02 0.12 0.07 -0.04 2.99 3.13 1i2qA1 LYS 193 HE3 -0.02 -0.19 0.04 -0.04 2.99 2.78 1i2qA1 GLU 194 H -0.16 0.08 0.06 -0.55 8.60 8.04 1i2qA1 GLU 194 HA 0.10 0.18 0.95 -0.75 4.29 4.77 1i2qA1 GLU 194 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.04 1i2qA1 GLU 194 HB3 -0.00 0.01 -0.06 -0.04 1.99 1.89 1i2qA1 GLU 194 HG2 0.03 0.06 -0.05 -0.04 2.34 2.34 1i2qA1 GLU 194 HG3 0.00 -0.04 -0.31 -0.04 2.34 1.95 1i2qA1 TYR 195 H 0.24 0.20 0.07 -0.55 8.29 8.25 1i2qA1 TYR 195 HA 0.01 0.20 0.93 -0.75 4.56 4.94 1i2qA1 TYR 195 HB2 0.02 -0.09 -0.07 -0.04 3.06 2.88 1i2qA1 TYR 195 HB3 0.00 0.06 -0.27 -0.04 2.98 2.73 1i2qA1 TYR 195 HD2 0.01 0.05 -0.26 -0.04 7.15 6.90 1i2qA1 TYR 195 HE2 0.03 0.09 -0.20 -0.04 6.85 6.72 1i2qA1 ALA 196 H 0.06 0.16 0.08 -0.55 8.40 8.16 1i2qA1 ALA 196 HA 0.04 0.16 0.50 -0.75 4.34 4.30 1i2qA1 ALA 196 HB3 0.02 0.02 0.08 -0.04 1.41 1.50 1i2qA1 PRO 197 HA 0.04 -0.01 0.30 -0.51 4.44 4.25 1i2qA1 PRO 197 HB2 0.01 0.07 0.05 -0.04 2.28 2.38 1i2qA1 PRO 197 HB3 0.01 0.13 -0.05 -0.04 2.02 2.07 1i2qA1 PRO 197 HG2 0.01 0.11 0.08 -0.04 2.03 2.19 1i2qA1 PRO 197 HG3 0.02 -0.06 0.07 -0.04 2.03 2.02 1i2qA1 PRO 197 HD2 0.02 0.13 0.19 -0.04 3.68 3.98 1i2qA1 PRO 197 HD3 0.03 0.18 0.25 -0.04 3.65 4.06 1i2qA1 ALA 198 H 0.02 0.10 -0.27 -0.55 8.40 7.70 1i2qA1 ALA 198 HA 0.01 0.15 0.37 -0.75 4.34 4.12 1i2qA1 ALA 198 HB3 0.01 0.02 0.02 -0.04 1.41 1.42 1i2qA1 GLU 199 H 0.06 0.37 -0.40 -0.55 8.60 8.08 1i2qA1 GLU 199 HA 0.04 0.24 0.82 -0.75 4.29 4.63 1i2qA1 GLU 199 HB2 0.09 0.02 0.10 -0.04 2.09 2.26 1i2qA1 GLU 199 HB3 0.05 -0.01 -0.04 -0.04 1.99 1.95 1i2qA1 GLU 199 HG2 0.10 0.16 0.10 -0.04 2.34 2.66 1i2qA1 GLU 199 HG3 0.25 0.01 -0.13 -0.04 2.34 2.42 1i2qA1 ASP 200 H 0.04 0.34 -0.30 -0.55 8.40 7.93 1i2qA1 ASP 200 HA -0.12 0.07 0.34 -0.75 4.63 4.17 1i2qA1 ASP 200 HB2 0.03 0.08 0.02 -0.04 2.71 2.80 1i2qA1 ASP 200 HB3 0.00 0.05 0.14 -0.04 2.70 2.85 1i2qA1 PRO 201 HA -0.21 0.13 0.38 -0.51 4.44 4.23 1i2qA1 PRO 201 HB2 -0.33 -0.05 -0.08 -0.04 2.28 1.78 1i2qA1 PRO 201 HB3 -0.80 0.05 0.05 -0.04 2.02 1.28 1i2qA1 PRO 201 HG2 -0.86 0.06 0.06 -0.04 2.03 1.25 1i2qA1 PRO 201 HG3 -0.58 0.14 0.10 -0.04 2.03 1.65 1i2qA1 PRO 201 HD2 -0.55 -0.01 0.17 -0.04 3.68 3.25 1i2qA1 PRO 201 HD3 -0.73 0.23 0.23 -0.04 3.65 3.33 1i2qA1 GLY 202 H -0.09 0.10 -0.23 -0.55 8.43 7.66 1i2qA1 GLY 202 HA2 0.02 0.08 0.45 -0.51 4.01 4.05 1i2qA1 GLY 202 HA3 0.01 0.11 0.32 -0.51 4.01 3.94 1i2qA1 VAL 203 H -0.01 0.10 -0.28 -0.55 8.24 7.51 1i2qA1 VAL 203 HA 0.04 0.03 0.38 -0.75 4.13 3.82 1i2qA1 VAL 203 HB 0.01 0.18 0.08 -0.04 2.12 2.35 1i2qA1 VAL 203 HG13 0.01 0.02 -0.19 -0.04 0.97 0.77 1i2qA1 VAL 203 HG23 0.05 -0.02 0.03 -0.04 0.95 0.97 1i2qA1 VAL 204 H -0.02 0.53 -0.19 -0.55 8.24 8.02 1i2qA1 VAL 204 HA 0.01 0.09 0.35 -0.75 4.13 3.82 1i2qA1 VAL 204 HB -0.04 0.03 0.04 -0.04 2.12 2.11 1i2qA1 VAL 204 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 1i2qA1 VAL 204 HG23 -0.01 0.05 -0.10 -0.04 0.95 0.85 1i2qA1 SER 205 H -0.00 0.45 -0.31 -0.55 8.46 8.05 1i2qA1 SER 205 HA 0.04 0.01 0.41 -0.75 4.49 4.18 1i2qA1 SER 205 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 1i2qA1 SER 205 HB3 0.02 0.10 0.18 -0.04 3.93 4.20 1i2qA1 VAL 206 H 0.03 0.52 -0.10 -0.55 8.24 8.13 1i2qA1 VAL 206 HA 0.02 -0.02 0.39 -0.75 4.13 3.77 1i2qA1 VAL 206 HB 0.03 0.13 0.11 -0.04 2.12 2.35 1i2qA1 VAL 206 HG13 0.03 -0.01 -0.08 -0.04 0.97 0.87 1i2qA1 VAL 206 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 1i2qA1 SER 207 H 0.03 0.55 -0.23 -0.55 8.46 8.27 1i2qA1 SER 207 HA 0.06 0.04 0.40 -0.75 4.49 4.23 1i2qA1 SER 207 HB2 0.04 0.08 0.13 -0.04 3.95 4.15 1i2qA1 SER 207 HB3 0.05 -0.02 0.01 -0.04 3.93 3.92 1i2qA1 GLU 208 H 0.07 0.51 -0.17 -0.55 8.60 8.46 1i2qA1 GLU 208 HA 0.11 0.05 0.47 -0.75 4.29 4.17 1i2qA1 GLU 208 HB2 0.08 0.05 0.12 -0.04 2.09 2.30 1i2qA1 GLU 208 HB3 0.03 -0.07 0.05 -0.04 1.99 1.96 1i2qA1 GLU 208 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 1i2qA1 GLU 208 HG3 0.04 0.49 0.16 -0.04 2.34 2.99 1i2qA1 ILE 209 H 0.11 0.45 -0.20 -0.55 8.25 8.06 1i2qA1 ILE 209 HA 0.24 -0.01 0.39 -0.75 4.18 4.04 1i2qA1 ILE 209 HB -0.01 0.12 0.14 -0.04 1.89 2.09 1i2qA1 ILE 209 HG12 0.06 -0.10 -0.03 -0.04 1.49 1.38 1i2qA1 ILE 209 HG13 0.12 0.19 0.04 -0.04 1.21 1.52 1i2qA1 ILE 209 HG23 -0.42 -0.01 -0.19 -0.04 0.93 0.27 1i2qA1 ILE 209 HD13 -0.02 -0.04 -0.19 -0.04 0.88 0.59 1i2qA1 TYR 210 H 0.16 0.67 -0.10 -0.55 8.29 8.47 1i2qA1 TYR 210 HA -0.04 0.00 0.37 -0.75 4.56 4.14 1i2qA1 TYR 210 HB2 -0.00 0.01 0.11 -0.04 3.06 3.13 1i2qA1 TYR 210 HB3 0.04 0.14 0.15 -0.04 2.98 3.26 1i2qA1 TYR 210 HD2 0.04 -0.02 -0.09 -0.04 7.15 7.03 1i2qA1 TYR 210 HE2 0.07 -0.06 -0.17 -0.04 6.85 6.65 1i2qA1 GLN 211 H 0.24 0.50 -0.22 -0.55 8.47 8.44 1i2qA1 GLN 211 HA 0.02 0.02 0.38 -0.75 4.36 4.03 1i2qA1 GLN 211 HB2 0.16 0.09 0.19 -0.04 2.15 2.54 1i2qA1 GLN 211 HB3 0.10 -0.05 0.00 -0.04 2.02 2.03 1i2qA1 GLN 211 HG2 0.23 0.20 0.10 -0.04 2.40 2.89 1i2qA1 GLN 211 HG3 0.15 -0.06 0.03 -0.04 2.39 2.46 1i2qA1 GLN 211 HE21 0.33 0.39 0.02 -0.04 6.97 7.66 1i2qA1 GLN 211 HE22 0.36 -0.04 -0.03 -0.04 7.69 7.94 1i2qA1 TYR 212 H 0.33 0.56 -0.10 -0.55 8.29 8.53 1i2qA1 TYR 212 HA 0.24 -0.00 0.36 -0.75 4.56 4.40 1i2qA1 TYR 212 HB2 0.39 0.01 0.12 -0.04 3.06 3.55 1i2qA1 TYR 212 HB3 0.40 0.07 0.12 -0.04 2.98 3.54 1i2qA1 TYR 212 HD2 0.32 0.02 -0.11 -0.04 7.15 7.33 1i2qA1 TYR 212 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 1i2qA1 TYR 213 H 0.41 0.58 -0.22 -0.55 8.29 8.50 1i2qA1 TYR 213 HA 0.25 -0.02 0.44 -0.75 4.56 4.47 1i2qA1 TYR 213 HB2 -0.02 0.11 0.15 -0.04 3.06 3.26 1i2qA1 TYR 213 HB3 -0.01 0.11 -0.06 -0.04 2.98 2.97 1i2qA1 TYR 213 HD2 0.14 0.11 -0.12 -0.04 7.15 7.25 1i2qA1 TYR 213 HE2 -0.07 -0.05 -0.22 -0.04 6.85 6.47 1i2qA1 LYS 214 H -0.16 0.59 0.02 -0.55 8.42 8.32 1i2qA1 LYS 214 HA -0.13 0.10 0.48 -0.75 4.32 4.02 1i2qA1 LYS 214 HB2 -0.39 -0.01 0.09 -0.04 1.87 1.53 1i2qA1 LYS 214 HB3 -0.09 -0.00 0.04 -0.04 1.79 1.70 1i2qA1 LYS 214 HG2 -0.80 0.26 0.11 -0.04 1.46 0.99 1i2qA1 LYS 214 HG3 -0.67 -0.06 -0.01 -0.04 1.46 0.68 1i2qA1 LYS 214 HD2 -0.12 0.01 0.02 -0.04 1.69 1.57 1i2qA1 LYS 214 HD3 -0.13 0.01 -0.10 -0.04 1.68 1.41 1i2qA1 LYS 214 HE2 -0.43 -0.07 0.04 -0.04 2.99 2.49 1i2qA1 LYS 214 HE3 -0.19 0.01 0.03 -0.04 2.99 2.80 1i2qA1 GLU 215 H -0.49 0.63 -0.12 -0.55 8.60 8.08 1i2qA1 GLU 215 HA -1.02 0.03 0.34 -0.75 4.29 2.88 1i2qA1 GLU 215 HB2 -0.62 0.07 0.11 -0.04 2.09 1.61 1i2qA1 GLU 215 HB3 -0.47 0.09 0.07 -0.04 1.99 1.63 1i2qA1 GLU 215 HG2 -0.58 -0.03 -0.05 -0.04 2.34 1.64 1i2qA1 GLU 215 HG3 -0.27 -0.02 0.06 -0.04 2.34 2.07 1i2qA1 HIS 216 H -0.22 0.30 -0.45 -0.55 8.41 7.50 1i2qA1 HIS 216 HA -0.27 0.24 0.96 -0.75 4.63 4.81 1i2qA1 HIS 216 HB2 -0.49 0.03 0.07 -0.04 3.26 2.83 1i2qA1 HIS 216 HB3 -0.57 -0.06 0.11 -0.04 3.20 2.63 1i2qA1 HIS 216 HD2 -0.16 0.21 -0.36 -0.04 6.97 6.62 1i2qA1 HIS 216 HE1 -0.28 -0.10 -0.02 -0.04 7.75 7.31 1i2qA1 GLY 217 H -0.20 0.37 -0.28 -0.55 8.43 7.78 1i2qA1 GLY 217 HA2 -0.11 0.05 0.30 -0.51 4.01 3.74 1i2qA1 GLY 217 HA3 -0.17 -0.01 0.36 -0.51 4.01 3.68 1i2qA1 TYR 218 H -0.14 0.39 -0.09 -0.55 8.29 7.90 1i2qA1 TYR 218 HA -0.13 0.05 0.52 -0.75 4.56 4.24 1i2qA1 TYR 218 HB2 -0.35 0.02 0.13 -0.04 3.06 2.81 1i2qA1 TYR 218 HB3 -0.38 -0.13 0.03 -0.04 2.98 2.46 1i2qA1 TYR 218 HD2 -0.24 0.02 0.03 -0.04 7.15 6.92 1i2qA1 TYR 218 HE2 -0.25 -0.00 -0.07 -0.04 6.85 6.48 1i2qA1 GLU 219 H 0.03 0.12 0.17 -0.55 8.60 8.37 1i2qA1 GLU 219 HA -0.02 0.19 0.60 -0.75 4.29 4.30 1i2qA1 GLU 219 HB2 -0.04 -0.01 0.05 -0.04 2.09 2.05 1i2qA1 GLU 219 HB3 -0.07 -0.01 0.10 -0.04 1.99 1.97 1i2qA1 GLU 219 HG2 -0.03 0.04 -0.05 -0.04 2.34 2.26 1i2qA1 GLU 219 HG3 -0.03 0.05 0.06 -0.04 2.34 2.38 1i2qA1 THR 220 H -0.03 -0.06 -0.24 -0.55 8.28 7.40 1i2qA1 THR 220 HA -0.11 0.26 0.35 -0.75 4.39 4.13 1i2qA1 THR 220 HB 0.04 -0.11 -0.07 -0.04 4.32 4.14 1i2qA1 THR 220 HG23 0.12 -0.01 -0.45 -0.04 1.22 0.84 1i2qA1 VAL 221 H -0.20 0.68 0.41 -0.55 8.24 8.58 1i2qA1 VAL 221 HA -0.01 0.09 0.51 -0.75 4.13 3.97 1i2qA1 VAL 221 HB -0.08 -0.09 0.16 -0.04 2.12 2.08 1i2qA1 VAL 221 HG13 0.04 -0.03 -0.24 -0.04 0.97 0.70 1i2qA1 VAL 221 HG23 -0.29 0.05 0.08 -0.04 0.95 0.76 1i2qA1 VAL 222 H 0.07 0.19 0.20 -0.55 8.24 8.16 1i2qA1 VAL 222 HA -0.00 0.11 0.87 -0.75 4.13 4.36 1i2qA1 VAL 222 HB 0.15 -0.06 0.22 -0.04 2.12 2.39 1i2qA1 VAL 222 HG13 -0.00 -0.02 -0.13 -0.04 0.97 0.77 1i2qA1 VAL 222 HG23 -0.13 0.04 -0.08 -0.04 0.95 0.74 1i2qA1 MET 223 H 0.03 0.59 0.17 -0.55 8.47 8.70 1i2qA1 MET 223 HA 0.06 0.40 0.95 -0.75 4.52 5.18 1i2qA1 MET 223 HB2 0.06 0.01 -0.28 -0.04 2.15 1.90 1i2qA1 MET 223 HB3 0.05 0.04 0.00 -0.04 2.03 2.07 1i2qA1 MET 223 HG2 0.04 -0.07 -0.38 -0.04 2.63 2.18 1i2qA1 MET 223 HG3 0.06 0.00 -0.55 -0.04 2.56 2.03 1i2qA1 MET 223 HE3 0.04 -0.02 -0.25 -0.04 2.10 1.82 1i2qA1 GLY 224 H 0.09 0.37 0.17 -0.55 8.43 8.51 1i2qA1 GLY 224 HA2 -0.01 0.08 0.53 -0.51 4.01 4.10 1i2qA1 GLY 224 HA3 0.16 0.01 0.34 -0.51 4.01 4.02 1i2qA1 ALA 225 H -0.31 0.47 0.35 -0.55 8.40 8.37 1i2qA1 ALA 225 HA -0.32 0.28 0.82 -0.75 4.34 4.35 1i2qA1 ALA 225 HB3 -0.37 0.01 -0.14 -0.04 1.41 0.87 1i2qA1 SER 226 H -0.43 0.22 0.12 -0.55 8.46 7.83 1i2qA1 SER 226 HA -0.28 0.05 0.41 -0.75 4.49 3.92 1i2qA1 SER 226 HB2 -0.63 0.06 -0.03 -0.04 3.95 3.30 1i2qA1 SER 226 HB3 -0.58 0.06 -0.16 -0.04 3.93 3.21 1i2qA1 PHE 227 H -0.03 0.13 0.13 -0.55 8.34 8.01 1i2qA1 PHE 227 HA -0.02 0.12 0.88 -0.75 4.62 4.84 1i2qA1 PHE 227 HB2 -0.04 -0.01 0.00 -0.04 3.15 3.06 1i2qA1 PHE 227 HB3 -0.03 -0.00 0.04 -0.04 3.06 3.03 1i2qA1 PHE 227 HD2 -0.04 -0.08 -0.08 -0.04 7.28 7.04 1i2qA1 PHE 227 HE2 -0.04 0.17 -0.24 -0.04 7.38 7.22 1i2qA1 PHE 227 HZ -0.04 0.08 -0.28 -0.04 7.32 7.04 1i2qA1 ARG 228 H 0.16 0.06 0.22 -0.55 8.46 8.35 1i2qA1 ARG 228 HA 0.06 0.24 0.89 -0.75 4.34 4.78 1i2qA1 ARG 228 HB2 0.07 -0.05 0.11 -0.04 1.90 1.99 1i2qA1 ARG 228 HB3 0.05 0.09 0.06 -0.04 1.80 1.97 1i2qA1 ARG 228 HG2 0.05 -0.16 -0.14 -0.04 1.67 1.37 1i2qA1 ARG 228 HG3 0.05 0.07 0.03 -0.04 1.67 1.78 1i2qA1 ARG 228 HD2 0.05 0.06 0.00 -0.04 3.22 3.29 1i2qA1 ARG 228 HD3 0.04 0.05 0.02 -0.04 3.22 3.29 1i2qA1 ASN 229 H 0.11 0.07 0.22 -0.55 8.53 8.38 1i2qA1 ASN 229 HA 0.03 0.23 0.57 -0.75 4.76 4.84 1i2qA1 ASN 229 HB2 0.02 -0.02 0.15 -0.04 2.88 2.99 1i2qA1 ASN 229 HB3 0.04 0.25 -0.04 -0.04 2.79 2.99 1i2qA1 ASN 229 HD21 0.06 0.05 -0.03 -0.04 7.03 7.06 1i2qA1 ASN 229 HD22 0.05 0.15 -0.14 -0.04 7.74 7.76 1i2qA1 ILE 230 H -0.01 0.30 0.14 -0.55 8.25 8.13 1i2qA1 ILE 230 HA -0.10 0.08 0.45 -0.75 4.18 3.86 1i2qA1 ILE 230 HB -0.06 0.08 0.06 -0.04 1.89 1.93 1i2qA1 ILE 230 HG12 -0.02 -0.07 0.10 -0.04 1.49 1.47 1i2qA1 ILE 230 HG13 -0.02 0.02 -0.16 -0.04 1.21 1.01 1i2qA1 ILE 230 HG23 -0.05 0.02 0.00 -0.04 0.93 0.86 1i2qA1 ILE 230 HD13 -0.02 0.05 -0.05 -0.04 0.88 0.81 1i2qA1 GLY 231 H -0.01 0.05 -0.31 -0.55 8.43 7.62 1i2qA1 GLY 231 HA2 -0.02 0.17 0.40 -0.51 4.01 4.05 1i2qA1 GLY 231 HA3 0.00 0.08 0.27 -0.51 4.01 3.85 1i2qA1 GLU 232 H 0.02 0.12 -0.21 -0.55 8.60 7.97 1i2qA1 GLU 232 HA 0.03 0.14 0.37 -0.75 4.29 4.08 1i2qA1 GLU 232 HB2 0.21 0.01 0.08 -0.04 2.09 2.35 1i2qA1 GLU 232 HB3 0.24 0.04 -0.03 -0.04 1.99 2.20 1i2qA1 GLU 232 HG2 0.07 0.07 0.01 -0.04 2.34 2.46 1i2qA1 GLU 232 HG3 0.08 -0.05 0.07 -0.04 2.34 2.40 1i2qA1 ILE 233 H -0.19 0.09 -0.30 -0.55 8.25 7.29 1i2qA1 ILE 233 HA -0.49 0.07 0.29 -0.75 4.18 3.29 1i2qA1 ILE 233 HB -0.25 0.09 0.11 -0.04 1.89 1.80 1i2qA1 ILE 233 HG12 -1.56 0.04 -0.11 -0.04 1.49 -0.17 1i2qA1 ILE 233 HG13 -0.73 -0.10 -0.01 -0.04 1.21 0.32 1i2qA1 ILE 233 HG23 -0.27 0.03 -0.22 -0.04 0.93 0.43 1i2qA1 ILE 233 HD13 -0.29 -0.02 -0.12 -0.04 0.88 0.41 1i2qA1 LEU 234 H -0.10 0.55 -0.07 -0.55 8.37 8.20 1i2qA1 LEU 234 HA -0.06 0.07 0.37 -0.75 4.35 3.97 1i2qA1 LEU 234 HB2 -0.04 0.01 0.10 -0.04 1.64 1.66 1i2qA1 LEU 234 HB3 -0.03 0.03 0.02 -0.04 1.64 1.61 1i2qA1 LEU 234 HG -0.06 0.15 0.07 -0.04 1.64 1.76 1i2qA1 LEU 234 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.79 1i2qA1 LEU 234 HD23 -0.04 -0.00 -0.04 -0.04 0.89 0.77 1i2qA1 GLU 235 H -0.05 0.35 -0.36 -0.55 8.60 8.00 1i2qA1 GLU 235 HA -0.04 0.07 0.40 -0.75 4.29 3.97 1i2qA1 GLU 235 HB2 -0.01 0.06 0.07 -0.04 2.09 2.16 1i2qA1 GLU 235 HB3 -0.01 0.04 -0.03 -0.04 1.99 1.95 1i2qA1 GLU 235 HG2 -0.00 0.02 -0.31 -0.04 2.34 2.00 1i2qA1 GLU 235 HG3 -0.02 0.05 0.01 -0.04 2.34 2.33 1i2qA1 LEU 236 H -0.07 0.35 -0.64 -0.55 8.37 7.47 1i2qA1 LEU 236 HA -0.08 0.18 0.81 -0.75 4.35 4.51 1i2qA1 LEU 236 HB2 -0.04 0.07 0.06 -0.04 1.64 1.69 1i2qA1 LEU 236 HB3 -0.02 -0.08 0.14 -0.04 1.64 1.63 1i2qA1 LEU 236 HG 0.03 0.09 -0.13 -0.04 1.64 1.58 1i2qA1 LEU 236 HD13 0.20 -0.06 -0.07 -0.04 0.93 0.95 1i2qA1 LEU 236 HD23 -0.01 0.03 -0.05 -0.04 0.89 0.83 1i2qA1 ALA 237 H -0.08 0.40 -0.24 -0.55 8.40 7.93 1i2qA1 ALA 237 HA -0.03 0.02 0.40 -0.75 4.34 3.98 1i2qA1 ALA 237 HB3 -0.05 0.02 0.11 -0.04 1.41 1.44 1i2qA1 GLY 238 H 0.01 0.20 0.08 -0.55 8.43 8.18 1i2qA1 GLY 238 HA2 0.02 0.12 0.31 -0.51 4.01 3.96 1i2qA1 GLY 238 HA3 -0.13 0.14 0.93 -0.51 4.01 4.44 1i2qA1 CYS 239 H -0.11 0.42 0.04 -0.55 8.50 8.31 1i2qA1 CYS 239 HA -0.21 -0.02 0.48 -0.75 4.58 4.07 1i2qA1 CYS 239 HB2 -0.10 0.10 0.16 -0.04 2.97 3.09 1i2qA1 CYS 239 HB3 -0.00 -0.02 0.03 -0.04 2.97 2.94 1i2qA1 ASP 240 H 0.22 0.03 0.27 -0.55 8.40 8.37 1i2qA1 ASP 240 HA 0.12 0.12 0.42 -0.75 4.63 4.53 1i2qA1 ASP 240 HB2 0.10 0.15 0.29 -0.04 2.71 3.20 1i2qA1 ASP 240 HB3 0.07 -0.01 0.08 -0.04 2.70 2.81 1i2qA1 ARG 241 H 0.07 0.42 0.13 -0.55 8.46 8.52 1i2qA1 ARG 241 HA 0.05 0.27 0.77 -0.75 4.34 4.67 1i2qA1 ARG 241 HB2 0.06 -0.12 -0.16 -0.04 1.90 1.64 1i2qA1 ARG 241 HB3 0.05 0.00 -0.03 -0.04 1.80 1.79 1i2qA1 ARG 241 HG2 0.06 0.19 -0.15 -0.04 1.67 1.73 1i2qA1 ARG 241 HG3 0.06 -0.10 -0.46 -0.04 1.67 1.13 1i2qA1 ARG 241 HD2 0.08 -0.07 -0.20 -0.04 3.22 2.99 1i2qA1 ARG 241 HD3 0.07 -0.01 -0.15 -0.04 3.22 3.08 1i2qA1 LEU 242 H 0.05 0.55 0.19 -0.55 8.37 8.61 1i2qA1 LEU 242 HA 0.13 0.16 0.67 -0.75 4.35 4.56 1i2qA1 LEU 242 HB2 -0.01 0.02 -0.03 -0.04 1.64 1.58 1i2qA1 LEU 242 HB3 0.03 -0.09 -0.12 -0.04 1.64 1.43 1i2qA1 LEU 242 HG 0.02 0.11 -0.47 -0.04 1.64 1.25 1i2qA1 LEU 242 HD13 -0.14 -0.01 -0.16 -0.04 0.93 0.58 1i2qA1 LEU 242 HD23 0.18 -0.02 0.10 -0.04 0.89 1.11 1i2qA1 THR 243 H 0.13 0.56 0.13 -0.55 8.28 8.55 1i2qA1 THR 243 HA 0.05 0.30 0.81 -0.75 4.39 4.79 1i2qA1 THR 243 HB 0.03 0.06 -0.18 -0.04 4.32 4.19 1i2qA1 THR 243 HG23 -0.04 -0.00 -0.02 -0.04 1.22 1.12 1i2qA1 ILE 244 H 0.03 0.85 0.32 -0.55 8.25 8.89 1i2qA1 ILE 244 HA 0.17 0.00 0.93 -0.75 4.18 4.53 1i2qA1 ILE 244 HB -0.06 0.10 -0.01 -0.04 1.89 1.88 1i2qA1 ILE 244 HG12 -0.12 -0.05 -0.34 -0.04 1.49 0.93 1i2qA1 ILE 244 HG13 0.02 0.02 -0.63 -0.04 1.21 0.58 1i2qA1 ILE 244 HG23 -0.07 0.02 -0.15 -0.04 0.93 0.70 1i2qA1 ILE 244 HD13 -0.14 0.02 -0.15 -0.04 0.88 0.57 1i2qA1 ALA 245 H 0.06 0.05 0.17 -0.55 8.40 8.14 1i2qA1 ALA 245 HA 0.01 0.31 0.60 -0.75 4.34 4.51 1i2qA1 ALA 245 HB3 0.02 -0.01 0.16 -0.04 1.41 1.54 1i2qA1 PRO 246 HA -0.11 0.15 0.40 -0.51 4.44 4.36 1i2qA1 PRO 246 HB2 0.05 -0.01 0.10 -0.04 2.28 2.37 1i2qA1 PRO 246 HB3 0.13 0.10 0.07 -0.04 2.02 2.27 1i2qA1 PRO 246 HG2 0.05 0.02 0.09 -0.04 2.03 2.14 1i2qA1 PRO 246 HG3 0.07 0.10 0.05 -0.04 2.03 2.20 1i2qA1 PRO 246 HD2 0.02 0.07 0.26 -0.04 3.68 3.99 1i2qA1 PRO 246 HD3 0.02 0.29 0.20 -0.04 3.65 4.11 1i2qA1 ALA 247 H 0.00 0.12 -0.18 -0.55 8.40 7.80 1i2qA1 ALA 247 HA 0.01 0.13 0.37 -0.75 4.34 4.10 1i2qA1 ALA 247 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 1i2qA1 LEU 248 H -0.03 0.18 -0.26 -0.55 8.37 7.71 1i2qA1 LEU 248 HA -0.04 0.08 0.54 -0.75 4.35 4.18 1i2qA1 LEU 248 HB2 -0.04 0.07 0.01 -0.04 1.64 1.64 1i2qA1 LEU 248 HB3 -0.06 -0.00 -0.07 -0.04 1.64 1.46 1i2qA1 LEU 248 HG 0.01 -0.02 -0.10 -0.04 1.64 1.50 1i2qA1 LEU 248 HD13 0.08 -0.00 -0.23 -0.04 0.93 0.73 1i2qA1 LEU 248 HD23 0.00 0.02 -0.19 -0.04 0.89 0.69 1i2qA1 LEU 249 H -0.17 0.39 -0.23 -0.55 8.37 7.81 1i2qA1 LEU 249 HA -0.26 0.04 0.36 -0.75 4.35 3.73 1i2qA1 LEU 249 HB2 -0.43 -0.01 0.05 -0.04 1.64 1.20 1i2qA1 LEU 249 HB3 -1.44 0.07 -0.09 -0.04 1.64 0.14 1i2qA1 LEU 249 HG -0.59 0.09 -0.06 -0.04 1.64 1.03 1i2qA1 LEU 249 HD13 -0.17 -0.02 -0.10 -0.04 0.93 0.60 1i2qA1 LEU 249 HD23 -0.21 0.02 -0.18 -0.04 0.89 0.48 1i2qA1 LYS 250 H -0.14 0.43 -0.26 -0.55 8.42 7.89 1i2qA1 LYS 250 HA 0.12 0.09 0.39 -0.75 4.32 4.16 1i2qA1 LYS 250 HB2 0.11 0.02 0.07 -0.04 1.87 2.04 1i2qA1 LYS 250 HB3 0.02 0.13 0.13 -0.04 1.79 2.03 1i2qA1 LYS 250 HG2 0.05 -0.00 -0.21 -0.04 1.46 1.26 1i2qA1 LYS 250 HG3 0.11 0.02 0.00 -0.04 1.46 1.55 1i2qA1 LYS 250 HD2 0.07 -0.02 -0.03 -0.04 1.69 1.67 1i2qA1 LYS 250 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 1i2qA1 LYS 250 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.94 1i2qA1 LYS 250 HE3 0.03 0.00 -0.05 -0.04 2.99 2.94 1i2qA1 GLU 251 H -0.04 0.28 -0.19 -0.55 8.60 8.11 1i2qA1 GLU 251 HA -0.00 0.07 0.38 -0.75 4.29 3.98 1i2qA1 GLU 251 HB2 -0.03 0.04 0.16 -0.04 2.09 2.22 1i2qA1 GLU 251 HB3 -0.02 -0.04 0.00 -0.04 1.99 1.90 1i2qA1 GLU 251 HG2 -0.00 0.02 0.04 -0.04 2.34 2.36 1i2qA1 GLU 251 HG3 -0.01 0.14 0.10 -0.04 2.34 2.53 1i2qA1 LEU 252 H -0.06 0.43 -0.28 -0.55 8.37 7.90 1i2qA1 LEU 252 HA -0.03 0.04 0.47 -0.75 4.35 4.08 1i2qA1 LEU 252 HB2 -0.08 0.16 0.13 -0.04 1.64 1.81 1i2qA1 LEU 252 HB3 -0.05 -0.09 -0.07 -0.04 1.64 1.39 1i2qA1 LEU 252 HG -0.09 0.09 0.03 -0.04 1.64 1.62 1i2qA1 LEU 252 HD13 -0.12 -0.01 -0.10 -0.04 0.93 0.65 1i2qA1 LEU 252 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1i2qA1 ALA 253 H -0.01 0.49 -0.12 -0.55 8.40 8.21 1i2qA1 ALA 253 HA 0.03 -0.11 0.47 -0.75 4.34 3.97 1i2qA1 ALA 253 HB3 0.12 0.04 0.11 -0.04 1.41 1.63 1i2qA1 GLU 254 H 0.02 0.31 -0.33 -0.55 8.60 8.06 1i2qA1 GLU 254 HA 0.02 0.13 0.67 -0.75 4.29 4.36 1i2qA1 GLU 254 HB2 0.01 0.01 0.05 -0.04 2.09 2.12 1i2qA1 GLU 254 HB3 0.01 -0.06 0.12 -0.04 1.99 2.02 1i2qA1 GLU 254 HG2 0.03 -0.01 -0.05 -0.04 2.34 2.27 1i2qA1 GLU 254 HG3 0.04 0.29 0.04 -0.04 2.34 2.67 1i2qA1 SER 255 H 0.00 0.26 -0.27 -0.55 8.46 7.91 1i2qA1 SER 255 HA 0.00 0.09 0.93 -0.75 4.49 4.76 1i2qA1 SER 255 HB2 -0.00 0.02 0.09 -0.04 3.95 4.02 1i2qA1 SER 255 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.97 1i2qA1 GLU 256 H 0.00 0.08 0.19 -0.55 8.60 8.33 1i2qA1 GLU 256 HA 0.00 0.22 0.78 -0.75 4.29 4.54 1i2qA1 GLU 256 HB2 0.00 -0.08 0.10 -0.04 2.09 2.07 1i2qA1 GLU 256 HB3 0.00 0.05 0.05 -0.04 1.99 2.05 1i2qA1 GLU 256 HG2 0.00 0.00 -0.09 -0.04 2.34 2.21 1i2qA1 GLU 256 HG3 0.00 -0.04 -0.01 -0.04 2.34 2.25 1i2qA1 GLY 257 H 0.00 0.69 0.21 -0.55 8.43 8.79 1i2qA1 GLY 257 HA2 0.01 -0.09 0.40 -0.51 4.01 3.82 1i2qA1 GLY 257 HA3 0.00 0.15 0.88 -0.51 4.01 4.53 1i2qA1 ALA 258 H 0.01 0.05 0.12 -0.55 8.40 8.04 1i2qA1 ALA 258 HA 0.02 0.08 0.43 -0.75 4.34 4.12 1i2qA1 ALA 258 HB3 0.03 0.02 0.07 -0.04 1.41 1.48 1i2qA1 ILE 259 H 0.09 0.15 0.13 -0.55 8.25 8.07 1i2qA1 ILE 259 HA 0.03 0.18 0.87 -0.75 4.18 4.51 1i2qA1 ILE 259 HB 0.03 0.01 0.08 -0.04 1.89 1.96 1i2qA1 ILE 259 HG12 0.14 -0.06 -0.10 -0.04 1.49 1.43 1i2qA1 ILE 259 HG13 0.28 0.05 -0.47 -0.04 1.21 1.03 1i2qA1 ILE 259 HG23 0.02 0.01 -0.15 -0.04 0.93 0.77 1i2qA1 ILE 259 HD13 0.09 0.00 -0.08 -0.04 0.88 0.85 1i2qA1 GLU 260 H -0.01 0.14 0.11 -0.55 8.60 8.29 1i2qA1 GLU 260 HA -0.04 0.19 0.90 -0.75 4.29 4.58 1i2qA1 GLU 260 HB2 -0.08 0.08 0.02 -0.04 2.09 2.06 1i2qA1 GLU 260 HB3 -0.02 -0.02 -0.05 -0.04 1.99 1.86 1i2qA1 GLU 260 HG2 -0.03 -0.09 0.04 -0.04 2.34 2.22 1i2qA1 GLU 260 HG3 -0.08 0.07 -0.20 -0.04 2.34 2.09 1i2qA1 ARG 261 H -0.49 0.11 0.08 -0.55 8.46 7.62 1i2qA1 ARG 261 HA -0.60 0.02 0.32 -0.75 4.34 3.33 1i2qA1 ARG 261 HB2 -1.10 0.00 0.03 -0.04 1.90 0.79 1i2qA1 ARG 261 HB3 -0.33 -0.04 0.04 -0.04 1.80 1.42 1i2qA1 ARG 261 HG2 -0.19 0.00 -0.39 -0.04 1.67 1.06 1i2qA1 ARG 261 HG3 -0.29 -0.01 -0.07 -0.04 1.67 1.26 1i2qA1 ARG 261 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1i2qA1 ARG 261 HD3 -0.07 -0.09 -0.09 -0.04 3.22 2.93 1i2qA1 LYS 262 H -0.20 0.58 0.24 -0.55 8.42 8.49 1i2qA1 LYS 262 HA -0.10 0.11 0.88 -0.75 4.32 4.46 1i2qA1 LYS 262 HB2 -0.11 0.03 0.00 -0.04 1.87 1.76 1i2qA1 LYS 262 HB3 -0.07 -0.06 0.03 -0.04 1.79 1.65 1i2qA1 LYS 262 HG2 -0.10 0.15 -0.06 -0.04 1.46 1.41 1i2qA1 LYS 262 HG3 -0.07 -0.06 0.07 -0.04 1.46 1.36 1i2qA1 LYS 262 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.55 1i2qA1 LYS 262 HD3 -0.07 0.07 -0.12 -0.04 1.68 1.51 1i2qA1 LYS 262 HE2 -0.05 0.04 -0.08 -0.04 2.99 2.86 1i2qA1 LYS 262 HE3 -0.04 -0.08 -0.06 -0.04 2.99 2.77 1i2qA1 LEU 263 H -0.18 0.51 0.15 -0.55 8.37 8.31 1i2qA1 LEU 263 HA -0.11 0.12 0.86 -0.75 4.35 4.46 1i2qA1 LEU 263 HB2 -0.46 -0.01 -0.18 -0.04 1.64 0.95 1i2qA1 LEU 263 HB3 -1.06 -0.01 -0.17 -0.04 1.64 0.36 1i2qA1 LEU 263 HG -0.19 0.04 -0.12 -0.04 1.64 1.32 1i2qA1 LEU 263 HD13 -0.38 -0.02 -0.09 -0.04 0.93 0.41 1i2qA1 LEU 263 HD23 -0.09 0.01 -0.04 -0.04 0.89 0.73 1i2qA1 SER 264 H 0.10 0.30 0.17 -0.55 8.46 8.48 1i2qA1 SER 264 HA 0.24 0.17 0.59 -0.75 4.49 4.74 1i2qA1 SER 264 HB2 0.04 -0.04 -0.14 -0.04 3.95 3.76 1i2qA1 SER 264 HB3 0.06 -0.00 -0.08 -0.04 3.93 3.87 1i2qA1 TYR 265 H 0.23 0.34 0.06 -0.55 8.29 8.37 1i2qA1 TYR 265 HA 0.06 0.10 0.82 -0.75 4.56 4.78 1i2qA1 TYR 265 HB2 0.02 0.01 -0.05 -0.04 3.06 3.00 1i2qA1 TYR 265 HB3 -0.02 0.06 0.10 -0.04 2.98 3.08 1i2qA1 TYR 265 HD2 -0.01 0.05 -0.09 -0.04 7.15 7.06 1i2qA1 TYR 265 HE2 -0.04 0.05 -0.29 -0.04 6.85 6.52 1i2qA1 THR 266 H -0.34 0.10 0.06 -0.55 8.28 7.55 1i2qA1 THR 266 HA -0.18 0.30 0.96 -0.75 4.39 4.72 1i2qA1 THR 266 HB -0.10 0.02 0.12 -0.04 4.32 4.32 1i2qA1 THR 266 HG23 -0.04 -0.00 -0.15 -0.04 1.22 0.98 1i2qA1 GLY 267 H -1.31 -0.04 -0.07 -0.55 8.43 6.46 1i2qA1 GLY 267 HA2 -0.22 0.09 0.50 -0.51 4.01 3.87 1i2qA1 GLY 267 HA3 -0.37 -0.01 0.35 -0.51 4.01 3.48 1i2qA1 GLU 268 H -0.02 0.06 0.14 -0.55 8.60 8.23 1i2qA1 GLU 268 HA 0.01 0.20 0.81 -0.75 4.29 4.55 1i2qA1 GLU 268 HB2 -0.00 -0.06 0.08 -0.04 2.09 2.06 1i2qA1 GLU 268 HB3 -0.00 0.09 0.06 -0.04 1.99 2.10 1i2qA1 GLU 268 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 1i2qA1 GLU 268 HG3 -0.03 -0.03 -0.08 -0.04 2.34 2.16 1i2qA1 VAL 269 H 0.02 0.06 0.12 -0.55 8.24 7.89 1i2qA1 VAL 269 HA -0.04 0.27 0.52 -0.75 4.13 4.12 1i2qA1 VAL 269 HB -0.04 -0.10 0.06 -0.04 2.12 2.00 1i2qA1 VAL 269 HG13 -0.13 0.00 -0.30 -0.04 0.97 0.50 1i2qA1 VAL 269 HG23 -0.02 0.02 0.01 -0.04 0.95 0.92 1i2qA1 LYS 270 H -0.24 0.85 0.46 -0.55 8.42 8.94 1i2qA1 LYS 270 HA -0.06 0.06 0.85 -0.75 4.32 4.41 1i2qA1 LYS 270 HB2 -0.40 0.05 0.02 -0.04 1.87 1.50 1i2qA1 LYS 270 HB3 -0.09 -0.09 0.10 -0.04 1.79 1.68 1i2qA1 LYS 270 HG2 -0.05 -0.06 -0.05 -0.04 1.46 1.26 1i2qA1 LYS 270 HG3 -0.10 0.18 -0.02 -0.04 1.46 1.48 1i2qA1 LYS 270 HD2 -0.23 0.01 -0.01 -0.04 1.69 1.41 1i2qA1 LYS 270 HD3 -0.05 -0.06 0.00 -0.04 1.68 1.53 1i2qA1 LYS 270 HE2 0.02 -0.04 0.00 -0.04 2.99 2.92 1i2qA1 LYS 270 HE3 0.05 0.07 0.03 -0.04 2.99 3.10 1i2qA1 ALA 271 H -0.02 0.03 0.13 -0.55 8.40 8.00 1i2qA1 ALA 271 HA -0.02 0.07 0.46 -0.75 4.34 4.10 1i2qA1 ALA 271 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 1i2qA1 ARG 272 H -0.02 0.08 0.19 -0.55 8.46 8.16 1i2qA1 ARG 272 HA 0.03 0.12 0.59 -0.75 4.34 4.32 1i2qA1 ARG 272 HB2 -0.02 -0.06 0.08 -0.04 1.90 1.87 1i2qA1 ARG 272 HB3 0.01 0.02 0.08 -0.04 1.80 1.86 1i2qA1 ARG 272 HG2 -0.37 0.08 0.06 -0.04 1.67 1.40 1i2qA1 ARG 272 HG3 -0.15 -0.04 0.14 -0.04 1.67 1.57 1i2qA1 ARG 272 HD2 -0.11 -0.08 0.03 -0.04 3.22 3.02 1i2qA1 ARG 272 HD3 -0.17 -0.05 0.00 -0.04 3.22 2.96 1i2qA1 PRO 273 HA 0.06 0.07 0.51 -0.51 4.44 4.57 1i2qA1 PRO 273 HB2 0.08 -0.02 0.12 -0.04 2.28 2.42 1i2qA1 PRO 273 HB3 0.09 0.01 0.08 -0.04 2.02 2.16 1i2qA1 PRO 273 HG2 0.10 0.11 -0.10 -0.04 2.03 2.10 1i2qA1 PRO 273 HG3 0.14 -0.03 0.03 -0.04 2.03 2.13 1i2qA1 PRO 273 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 1i2qA1 PRO 273 HD3 -0.09 0.18 0.18 -0.04 3.65 3.88 1i2qA1 ALA 274 H 0.06 0.03 0.11 -0.55 8.40 8.05 1i2qA1 ALA 274 HA 0.05 0.10 0.47 -0.75 4.34 4.20 1i2qA1 ALA 274 HB3 0.04 -0.01 0.07 -0.04 1.41 1.48 1i2qA1 ARG 275 H 0.05 0.08 0.12 -0.55 8.46 8.16 1i2qA1 ARG 275 HA 0.07 0.11 0.44 -0.75 4.34 4.21 1i2qA1 ARG 275 HB2 0.06 -0.07 0.07 -0.04 1.90 1.92 1i2qA1 ARG 275 HB3 0.08 0.07 -0.00 -0.04 1.80 1.90 1i2qA1 ARG 275 HG2 0.05 0.05 0.03 -0.04 1.67 1.76 1i2qA1 ARG 275 HG3 0.05 -0.01 0.06 -0.04 1.67 1.72 1i2qA1 ARG 275 HD2 0.02 0.10 0.03 -0.04 3.22 3.32 1i2qA1 ARG 275 HD3 0.03 -0.07 0.01 -0.04 3.22 3.15 1i2qA1 ILE 276 H 0.11 0.13 0.11 -0.55 8.25 8.05 1i2qA1 ILE 276 HA 0.11 0.05 0.48 -0.75 4.18 4.06 1i2qA1 ILE 276 HB 0.13 0.08 0.05 -0.04 1.89 2.10 1i2qA1 ILE 276 HG12 0.16 0.01 -0.05 -0.04 1.49 1.57 1i2qA1 ILE 276 HG13 0.12 0.01 0.00 -0.04 1.21 1.31 1i2qA1 ILE 276 HG23 0.27 0.00 -0.12 -0.04 0.93 1.05 1i2qA1 ILE 276 HD13 0.19 0.01 -0.16 -0.04 0.88 0.88 1i2qA1 THR 277 H 0.08 0.05 0.16 -0.55 8.28 8.01 1i2qA1 THR 277 HA 0.14 0.30 0.72 -0.75 4.39 4.80 1i2qA1 THR 277 HB -0.00 -0.05 0.16 -0.04 4.32 4.39 1i2qA1 THR 277 HG23 0.05 0.07 -0.01 -0.04 1.22 1.29 1i2qA1 GLU 278 H -0.19 0.25 0.15 -0.55 8.60 8.26 1i2qA1 GLU 278 HA -1.93 0.10 0.38 -0.75 4.29 2.09 1i2qA1 GLU 278 HB2 -0.79 0.09 0.13 -0.04 2.09 1.48 1i2qA1 GLU 278 HB3 -0.36 0.00 0.14 -0.04 1.99 1.73 1i2qA1 GLU 278 HG2 -0.47 0.01 -0.21 -0.04 2.34 1.62 1i2qA1 GLU 278 HG3 -1.52 -0.05 0.04 -0.04 2.34 0.78 1i2qA1 SER 279 H -0.16 0.13 -0.10 -0.55 8.46 7.78 1i2qA1 SER 279 HA -0.07 0.10 0.38 -0.75 4.49 4.15 1i2qA1 SER 279 HB2 -0.04 -0.03 0.05 -0.04 3.95 3.89 1i2qA1 SER 279 HB3 -0.02 0.08 -0.01 -0.04 3.93 3.94 1i2qA1 GLU 280 H -0.02 0.06 -0.25 -0.55 8.60 7.84 1i2qA1 GLU 280 HA 0.12 0.10 0.45 -0.75 4.29 4.21 1i2qA1 GLU 280 HB2 0.08 -0.00 0.10 -0.04 2.09 2.23 1i2qA1 GLU 280 HB3 0.10 0.06 0.04 -0.04 1.99 2.15 1i2qA1 GLU 280 HG2 0.02 0.07 0.02 -0.04 2.34 2.40 1i2qA1 GLU 280 HG3 0.02 -0.11 0.06 -0.04 2.34 2.26 1i2qA1 PHE 281 H 0.05 0.60 -0.18 -0.55 8.34 8.26 1i2qA1 PHE 281 HA 0.05 -0.00 0.38 -0.75 4.62 4.29 1i2qA1 PHE 281 HB2 0.06 0.06 -0.01 -0.04 3.15 3.22 1i2qA1 PHE 281 HB3 -0.48 0.11 0.17 -0.04 3.06 2.82 1i2qA1 PHE 281 HD2 0.02 0.09 -0.12 -0.04 7.28 7.23 1i2qA1 PHE 281 HE2 0.05 -0.04 -0.17 -0.04 7.38 7.18 1i2qA1 PHE 281 HZ -0.10 0.08 -0.06 -0.04 7.32 7.20 1i2qA1 LEU 282 H 0.02 0.69 -0.06 -0.55 8.37 8.48 1i2qA1 LEU 282 HA -0.12 -0.05 0.39 -0.75 4.35 3.82 1i2qA1 LEU 282 HB2 0.01 0.10 0.15 -0.04 1.64 1.87 1i2qA1 LEU 282 HB3 0.02 -0.00 0.01 -0.04 1.64 1.63 1i2qA1 LEU 282 HG -0.02 0.10 0.09 -0.04 1.64 1.77 1i2qA1 LEU 282 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.77 1i2qA1 LEU 282 HD23 0.13 -0.03 0.02 -0.04 0.89 0.97 1i2qA1 TRP 283 H 0.18 0.51 -0.16 -0.55 7.97 7.95 1i2qA1 TRP 283 HA -0.06 0.04 0.38 -0.75 4.62 4.23 1i2qA1 TRP 283 HB2 -0.04 0.01 0.11 -0.04 3.23 3.27 1i2qA1 TRP 283 HB3 -0.04 0.03 0.18 -0.04 3.23 3.36 1i2qA1 TRP 283 HD1 -0.02 -0.01 -0.12 -0.04 7.22 7.02 1i2qA1 TRP 283 HE1 -0.02 0.01 -0.06 -0.04 10.20 10.09 1i2qA1 TRP 283 HE3 -0.03 -0.02 0.00 -0.04 7.59 7.50 1i2qA1 TRP 283 HZ2 -0.02 0.01 -0.01 -0.04 7.44 7.38 1i2qA1 TRP 283 HZ3 -0.02 -0.00 -0.01 -0.04 7.13 7.05 1i2qA1 TRP 283 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.13 1i2qA1 GLN 284 H 0.06 0.61 -0.07 -0.55 8.47 8.52 1i2qA1 GLN 284 HA -0.22 0.08 0.44 -0.75 4.36 3.90 1i2qA1 GLN 284 HB2 -0.01 0.08 0.17 -0.04 2.15 2.35 1i2qA1 GLN 284 HB3 0.00 -0.13 0.01 -0.04 2.02 1.86 1i2qA1 GLN 284 HG2 0.15 -0.00 0.03 -0.04 2.40 2.53 1i2qA1 GLN 284 HG3 0.25 0.06 0.08 -0.04 2.39 2.73 1i2qA1 GLN 284 HE21 0.13 0.01 -0.04 -0.04 6.97 7.02 1i2qA1 GLN 284 HE22 0.16 -0.01 -0.01 -0.04 7.69 7.79 1i2qA1 HIS 285 H -0.28 0.78 -0.00 -0.55 8.41 8.36 1i2qA1 HIS 285 HA -0.26 -0.16 0.47 -0.75 4.63 3.93 1i2qA1 HIS 285 HB2 -0.87 -0.06 0.08 -0.04 3.26 2.38 1i2qA1 HIS 285 HB3 -0.51 0.13 0.14 -0.04 3.20 2.91 1i2qA1 HIS 285 HD2 -0.11 0.07 -0.13 -0.04 6.97 6.75 1i2qA1 HIS 285 HE1 0.03 -0.04 -0.01 -0.04 7.75 7.68 1i2qA1 ASN 286 H -0.24 0.60 -0.16 -0.55 8.53 8.17 1i2qA1 ASN 286 HA -0.34 0.01 0.43 -0.75 4.76 4.11 1i2qA1 ASN 286 HB2 -0.26 0.23 0.13 -0.04 2.88 2.94 1i2qA1 ASN 286 HB3 -0.24 -0.03 0.11 -0.04 2.79 2.59 1i2qA1 ASN 286 HD21 0.05 -0.12 0.03 -0.04 7.03 6.95 1i2qA1 ASN 286 HD22 -0.05 0.50 0.16 -0.04 7.74 8.31 1i2qA1 GLN 287 H -0.43 0.30 -0.69 -0.55 8.47 7.11 1i2qA1 GLN 287 HA -0.43 0.08 0.57 -0.75 4.36 3.82 1i2qA1 GLN 287 HB2 -0.34 0.21 0.18 -0.04 2.15 2.16 1i2qA1 GLN 287 HB3 -0.25 -0.08 0.09 -0.04 2.02 1.74 1i2qA1 GLN 287 HG2 -1.27 0.22 0.02 -0.04 2.40 1.32 1i2qA1 GLN 287 HG3 -0.49 -0.10 -0.01 -0.04 2.39 1.76 1i2qA1 GLN 287 HE21 -0.25 -0.03 0.02 -0.04 6.97 6.68 1i2qA1 GLN 287 HE22 -1.16 0.04 -0.03 -0.04 7.69 6.50 1i2qA1 ASP 288 H -0.36 0.42 -0.27 -0.55 8.40 7.64 1i2qA1 ASP 288 HA -0.24 0.20 0.77 -0.75 4.63 4.61 1i2qA1 ASP 288 HB2 -0.22 0.06 0.15 -0.04 2.71 2.65 1i2qA1 ASP 288 HB3 -0.38 0.03 0.31 -0.04 2.70 2.62 1i2qA1 PRO 289 HA -0.22 0.10 0.36 -0.51 4.44 4.17 1i2qA1 PRO 289 HB2 -0.19 0.00 0.05 -0.04 2.28 2.10 1i2qA1 PRO 289 HB3 0.03 0.07 0.09 -0.04 2.02 2.16 1i2qA1 PRO 289 HG2 -0.03 0.07 0.11 -0.04 2.03 2.13 1i2qA1 PRO 289 HG3 -0.10 0.11 0.07 -0.04 2.03 2.07 1i2qA1 PRO 289 HD2 -0.25 -0.00 0.24 -0.04 3.68 3.62 1i2qA1 PRO 289 HD3 -0.18 0.54 0.37 -0.04 3.65 4.34 1i2qA1 MET 290 H -0.91 0.16 -0.18 -0.55 8.47 6.99 1i2qA1 MET 290 HA -2.44 0.11 0.44 -0.75 4.52 1.88 1i2qA1 MET 290 HB2 -2.09 0.09 0.07 -0.04 2.15 0.17 1i2qA1 MET 290 HB3 -0.72 -0.04 0.07 -0.04 2.03 1.30 1i2qA1 MET 290 HG2 -0.94 -0.01 0.04 -0.04 2.63 1.68 1i2qA1 MET 290 HG3 -0.24 0.07 0.02 -0.04 2.56 2.38 1i2qA1 MET 290 HE3 0.01 0.02 -0.06 -0.04 2.10 2.02 1i2qA1 ALA 291 H -0.48 0.14 -0.18 -0.55 8.40 7.33 1i2qA1 ALA 291 HA -0.31 -0.02 0.33 -0.75 4.34 3.59 1i2qA1 ALA 291 HB3 -0.25 0.05 0.05 -0.04 1.41 1.22 1i2qA1 VAL 292 H -0.41 0.59 -0.19 -0.55 8.24 7.68 1i2qA1 VAL 292 HA -0.11 -0.03 0.37 -0.75 4.13 3.60 1i2qA1 VAL 292 HB -0.20 0.12 0.13 -0.04 2.12 2.12 1i2qA1 VAL 292 HG13 -0.07 -0.01 -0.11 -0.04 0.97 0.74 1i2qA1 VAL 292 HG23 -0.29 0.08 -0.01 -0.04 0.95 0.69 1i2qA1 ASP 293 H -0.24 0.49 -0.11 -0.55 8.40 7.99 1i2qA1 ASP 293 HA -0.04 0.04 0.43 -0.75 4.63 4.30 1i2qA1 ASP 293 HB2 -0.09 0.08 0.22 -0.04 2.71 2.88 1i2qA1 ASP 293 HB3 0.10 -0.05 -0.01 -0.04 2.70 2.71 1i2qA1 LYS 294 H -0.41 0.66 0.03 -0.55 8.42 8.15 1i2qA1 LYS 294 HA -0.26 0.00 0.41 -0.75 4.32 3.72 1i2qA1 LYS 294 HB2 -1.28 0.08 0.05 -0.04 1.87 0.67 1i2qA1 LYS 294 HB3 -1.64 -0.09 -0.06 -0.04 1.79 -0.04 1i2qA1 LYS 294 HG2 -0.30 0.07 0.08 -0.04 1.46 1.27 1i2qA1 LYS 294 HG3 -0.41 0.00 -0.07 -0.04 1.46 0.94 1i2qA1 LYS 294 HD2 -0.13 -0.08 -0.01 -0.04 1.69 1.44 1i2qA1 LYS 294 HD3 -0.13 -0.05 -0.01 -0.04 1.68 1.45 1i2qA1 LYS 294 HE2 0.25 0.02 -0.02 -0.04 2.99 3.19 1i2qA1 LYS 294 HE3 0.14 0.15 0.04 -0.04 2.99 3.29 1i2qA1 LEU 295 H -0.21 0.62 -0.14 -0.55 8.37 8.09 1i2qA1 LEU 295 HA 0.17 0.02 0.48 -0.75 4.35 4.27 1i2qA1 LEU 295 HB2 0.27 -0.02 0.14 -0.04 1.64 2.00 1i2qA1 LEU 295 HB3 0.16 0.13 0.16 -0.04 1.64 2.04 1i2qA1 LEU 295 HG 0.10 -0.02 -0.26 -0.04 1.64 1.42 1i2qA1 LEU 295 HD13 0.06 0.01 0.02 -0.04 0.93 0.97 1i2qA1 LEU 295 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 1i2qA1 ALA 296 H 0.01 0.44 -0.09 -0.55 8.40 8.21 1i2qA1 ALA 296 HA 0.12 -0.02 0.41 -0.75 4.34 4.09 1i2qA1 ALA 296 HB3 0.05 0.05 0.12 -0.04 1.41 1.59 1i2qA1 GLU 297 H -0.04 0.60 -0.10 -0.55 8.60 8.50 1i2qA1 GLU 297 HA -0.02 0.03 0.47 -0.75 4.29 4.02 1i2qA1 GLU 297 HB2 -0.03 0.10 0.08 -0.04 2.09 2.20 1i2qA1 GLU 297 HB3 -0.07 0.03 0.11 -0.04 1.99 2.01 1i2qA1 GLU 297 HG2 -0.05 -0.08 -0.23 -0.04 2.34 1.95 1i2qA1 GLU 297 HG3 -0.02 -0.01 0.02 -0.04 2.34 2.30 1i2qA1 GLY 298 H -0.07 0.69 -0.11 -0.55 8.43 8.39 1i2qA1 GLY 298 HA2 -0.24 -0.02 0.42 -0.51 4.01 3.66 1i2qA1 GLY 298 HA3 -0.16 0.07 0.35 -0.51 4.01 3.75 1i2qA1 ILE 299 H -0.03 0.51 -0.21 -0.55 8.25 7.97 1i2qA1 ILE 299 HA 0.05 -0.04 0.49 -0.75 4.18 3.93 1i2qA1 ILE 299 HB 0.05 0.18 0.16 -0.04 1.89 2.24 1i2qA1 ILE 299 HG12 -0.03 -0.10 0.06 -0.04 1.49 1.38 1i2qA1 ILE 299 HG13 -0.02 0.13 0.09 -0.04 1.21 1.37 1i2qA1 ILE 299 HG23 0.02 -0.01 -0.08 -0.04 0.93 0.82 1i2qA1 ILE 299 HD13 -0.19 -0.03 -0.05 -0.04 0.88 0.57 1i2qA1 ARG 300 H 0.01 0.50 -0.13 -0.55 8.46 8.28 1i2qA1 ARG 300 HA 0.05 0.01 0.40 -0.75 4.34 4.05 1i2qA1 ARG 300 HB2 0.00 0.13 0.23 -0.04 1.90 2.22 1i2qA1 ARG 300 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 1i2qA1 ARG 300 HG2 0.05 -0.06 0.05 -0.04 1.67 1.66 1i2qA1 ARG 300 HG3 0.04 0.25 0.08 -0.04 1.67 2.00 1i2qA1 ARG 300 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 1i2qA1 ARG 300 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 1i2qA1 LYS 301 H -0.05 0.61 -0.07 -0.55 8.42 8.35 1i2qA1 LYS 301 HA 0.02 0.05 0.44 -0.75 4.32 4.08 1i2qA1 LYS 301 HB2 -0.20 0.08 0.15 -0.04 1.87 1.87 1i2qA1 LYS 301 HB3 -0.03 -0.07 0.01 -0.04 1.79 1.66 1i2qA1 LYS 301 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1i2qA1 LYS 301 HG3 -0.04 0.17 0.08 -0.04 1.46 1.63 1i2qA1 LYS 301 HD2 -0.08 -0.03 -0.03 -0.04 1.69 1.51 1i2qA1 LYS 301 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1i2qA1 LYS 301 HE2 -0.03 0.01 -0.06 -0.04 2.99 2.87 1i2qA1 LYS 301 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.89 1i2qA1 PHE 302 H -0.02 0.56 -0.10 -0.55 8.34 8.22 1i2qA1 PHE 302 HA 0.04 -0.04 0.47 -0.75 4.62 4.33 1i2qA1 PHE 302 HB2 0.02 0.16 0.19 -0.04 3.15 3.48 1i2qA1 PHE 302 HB3 0.02 -0.08 0.07 -0.04 3.06 3.04 1i2qA1 PHE 302 HD2 0.03 -0.01 -0.01 -0.04 7.28 7.25 1i2qA1 PHE 302 HE2 0.08 -0.04 -0.03 -0.04 7.38 7.36 1i2qA1 PHE 302 HZ 0.22 0.00 -0.03 -0.04 7.32 7.47 1i2qA1 ALA 303 H 0.13 0.55 -0.30 -0.55 8.40 8.23 1i2qA1 ALA 303 HA 0.09 -0.11 0.49 -0.75 4.34 4.06 1i2qA1 ALA 303 HB3 0.07 0.06 0.06 -0.04 1.41 1.56 1i2qA1 ILE 304 H 0.08 0.49 -0.10 -0.55 8.25 8.17 1i2qA1 ILE 304 HA 0.05 0.04 0.47 -0.75 4.18 3.99 1i2qA1 ILE 304 HB 0.06 0.12 0.21 -0.04 1.89 2.24 1i2qA1 ILE 304 HG12 0.04 -0.03 0.04 -0.04 1.49 1.50 1i2qA1 ILE 304 HG13 0.04 0.16 0.10 -0.04 1.21 1.48 1i2qA1 ILE 304 HG23 0.04 -0.01 -0.10 -0.04 0.93 0.82 1i2qA1 ILE 304 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.82 1i2qA1 ASP 305 H 0.11 0.48 -0.13 -0.55 8.40 8.32 1i2qA1 ASP 305 HA 0.06 0.06 0.42 -0.75 4.63 4.42 1i2qA1 ASP 305 HB2 0.16 0.02 0.04 -0.04 2.71 2.88 1i2qA1 ASP 305 HB3 0.08 0.04 -0.15 -0.04 2.70 2.63 1i2qA1 GLN 306 H 0.07 0.36 -0.35 -0.55 8.47 8.01 1i2qA1 GLN 306 HA 0.03 0.04 0.45 -0.75 4.36 4.12 1i2qA1 GLN 306 HB2 0.04 0.02 0.21 -0.04 2.15 2.39 1i2qA1 GLN 306 HB3 0.05 0.19 0.20 -0.04 2.02 2.41 1i2qA1 GLN 306 HG2 0.02 -0.13 0.05 -0.04 2.40 2.30 1i2qA1 GLN 306 HG3 0.02 0.04 -0.08 -0.04 2.39 2.32 1i2qA1 GLN 306 HE21 -0.00 0.07 -0.02 -0.04 6.97 6.98 1i2qA1 GLN 306 HE22 0.01 0.01 0.01 -0.04 7.69 7.68 1i2qA1 GLU 307 H 0.05 0.48 -0.12 -0.55 8.60 8.46 1i2qA1 GLU 307 HA 0.03 0.01 0.46 -0.75 4.29 4.03 1i2qA1 GLU 307 HB2 0.04 0.15 0.23 -0.04 2.09 2.47 1i2qA1 GLU 307 HB3 0.03 -0.02 0.02 -0.04 1.99 1.98 1i2qA1 GLU 307 HG2 0.03 -0.03 0.04 -0.04 2.34 2.35 1i2qA1 GLU 307 HG3 0.04 -0.02 0.08 -0.04 2.34 2.39 1i2qA1 LYS 308 H 0.04 0.49 -0.15 -0.55 8.42 8.25 1i2qA1 LYS 308 HA 0.03 0.03 0.44 -0.75 4.32 4.07 1i2qA1 LYS 308 HB2 0.04 0.08 0.15 -0.04 1.87 2.10 1i2qA1 LYS 308 HB3 0.03 -0.01 0.02 -0.04 1.79 1.79 1i2qA1 LYS 308 HG2 0.03 -0.02 0.03 -0.04 1.46 1.45 1i2qA1 LYS 308 HG3 0.04 0.19 0.04 -0.04 1.46 1.69 1i2qA1 LYS 308 HD2 0.04 -0.05 -0.05 -0.04 1.69 1.59 1i2qA1 LYS 308 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1i2qA1 LYS 308 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 1i2qA1 LYS 308 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.90 1i2qA1 LEU 309 H 0.03 0.44 -0.24 -0.55 8.37 8.05 1i2qA1 LEU 309 HA 0.03 0.06 0.47 -0.75 4.35 4.15 1i2qA1 LEU 309 HB2 0.03 0.06 0.16 -0.04 1.64 1.85 1i2qA1 LEU 309 HB3 0.02 0.09 0.15 -0.04 1.64 1.87 1i2qA1 LEU 309 HG 0.02 0.02 0.02 -0.04 1.64 1.66 1i2qA1 LEU 309 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 1i2qA1 LEU 309 HD23 0.02 -0.02 -0.13 -0.04 0.89 0.72 1i2qA1 GLU 310 H 0.02 0.47 -0.10 -0.55 8.60 8.44 1i2qA1 GLU 310 HA 0.02 0.04 0.41 -0.75 4.29 4.01 1i2qA1 GLU 310 HB2 0.02 0.12 0.14 -0.04 2.09 2.33 1i2qA1 GLU 310 HB3 0.02 -0.05 0.01 -0.04 1.99 1.93 1i2qA1 GLU 310 HG2 0.02 -0.02 0.02 -0.04 2.34 2.32 1i2qA1 GLU 310 HG3 0.02 0.31 0.09 -0.04 2.34 2.73 1i2qA1 LYS 311 H 0.02 0.49 -0.25 -0.55 8.42 8.12 1i2qA1 LYS 311 HA 0.02 -0.01 0.41 -0.75 4.32 3.99 1i2qA1 LYS 311 HB2 0.02 0.11 0.23 -0.04 1.87 2.20 1i2qA1 LYS 311 HB3 0.02 0.03 0.00 -0.04 1.79 1.80 1i2qA1 LYS 311 HG2 0.02 -0.03 0.03 -0.04 1.46 1.44 1i2qA1 LYS 311 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1i2qA1 LYS 311 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 1i2qA1 LYS 311 HD3 0.02 -0.02 0.06 -0.04 1.68 1.69 1i2qA1 LYS 311 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1i2qA1 LYS 311 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.95 1i2qA1 MET 312 H 0.02 0.50 -0.14 -0.55 8.47 8.31 1i2qA1 MET 312 HA 0.02 0.00 0.37 -0.75 4.52 4.15 1i2qA1 MET 312 HB2 0.02 0.03 0.15 -0.04 2.15 2.31 1i2qA1 MET 312 HB3 0.02 0.14 0.19 -0.04 2.03 2.34 1i2qA1 MET 312 HG2 0.02 0.01 -0.19 -0.04 2.63 2.43 1i2qA1 MET 312 HG3 0.02 -0.03 0.01 -0.04 2.56 2.52 1i2qA1 MET 312 HE3 0.02 -0.02 -0.03 -0.04 2.10 2.03 1i2qA1 ILE 313 H 0.02 0.55 -0.14 -0.55 8.25 8.13 1i2qA1 ILE 313 HA 0.02 0.05 0.39 -0.75 4.18 3.88 1i2qA1 ILE 313 HB 0.02 0.05 0.13 -0.04 1.89 2.06 1i2qA1 ILE 313 HG12 0.02 0.23 0.05 -0.04 1.49 1.75 1i2qA1 ILE 313 HG13 0.02 -0.08 -0.10 -0.04 1.21 1.01 1i2qA1 ILE 313 HG23 0.03 -0.02 -0.13 -0.04 0.93 0.77 1i2qA1 ILE 313 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.79 1i2qA1 GLY 314 H 0.02 0.59 -0.23 -0.55 8.43 8.26 1i2qA1 GLY 314 HA2 0.02 -0.05 0.40 -0.51 4.01 3.86 1i2qA1 GLY 314 HA3 0.02 0.05 0.35 -0.51 4.01 3.92 1i2qA1 ASP 315 H 0.02 0.45 -0.23 -0.55 8.40 8.09 1i2qA1 ASP 315 HA 0.01 0.02 0.44 -0.75 4.63 4.35 1i2qA1 ASP 315 HB2 0.01 0.14 0.05 -0.04 2.71 2.87 1i2qA1 ASP 315 HB3 0.01 -0.05 0.14 -0.04 2.70 2.75 1i2qA1 LEU 316 H 0.02 0.42 -0.67 -0.55 8.37 7.59 1i2qA1 LEU 316 HA 0.01 0.15 0.86 -0.75 4.35 4.62 1i2qA1 LEU 316 HB2 0.02 0.11 0.06 -0.04 1.64 1.79 1i2qA1 LEU 316 HB3 0.02 -0.07 0.09 -0.04 1.64 1.65 1i2qA1 LEU 316 HG 0.02 0.20 -0.06 -0.04 1.64 1.75 1i2qA1 LEU 316 HD13 0.02 -0.04 -0.06 -0.04 0.93 0.82 1i2qA1 LEU 316 HD23 0.02 0.01 -0.07 -0.04 0.89 0.80 1i2qA1 LEU 317 H 0.01 0.33 -0.18 -0.55 8.37 7.98 1i2qA1 LEU 317 HA 0.01 0.16 0.51 -0.75 4.35 4.28 1i2qA1 LEU 317 HB2 0.01 0.10 0.13 -0.04 1.64 1.84 1i2qA1 LEU 317 HB3 0.01 -0.06 0.05 -0.04 1.64 1.59 1i2qA1 LEU 317 HG 0.02 0.24 -0.06 -0.04 1.64 1.79 1i2qA1 LEU 317 HD13 0.01 -0.04 -0.11 -0.04 0.93 0.75 1i2qA1 LEU 317 HD23 0.02 0.00 -0.11 -0.04 0.89 0.76