============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 4 0.840 16.933 32.344 0.633 -99.200 -91.000 TYR 5 0.840 23.014 30.407 8.005 -99.200 -91.000 PHE 11 1.000 11.381 41.268 20.277 -99.200 -91.000 TYR 13 0.840 13.421 46.869 23.100 -99.200 -91.000 TYR 16 0.840 18.710 59.699 25.518 -99.200 -91.000 PHE 31 1.000 6.447 61.623 11.470 -99.200 -91.000 HIS 36 0.900 14.200 58.118 15.886 -99.200 -91.000 PHE 39 1.000 15.112 52.981 15.822 -99.200 -91.000 PHE 56 1.000 21.229 24.321 4.574 -99.200 -91.000 PHE 73 1.000 27.269 42.465 11.040 -99.200 -91.000 HIS 77 0.900 27.185 46.398 12.207 -99.200 -91.000 TYR 81 0.840 21.099 53.780 11.307 -99.200 -91.000 PHE 89 1.000 19.640 48.727 12.665 -99.200 -91.000 TYR 92 0.840 25.847 50.900 10.025 -99.200 -91.000 PHE 97 1.000 25.916 38.891 7.594 -99.200 -91.000 TYR 101 0.840 30.655 37.436 8.512 -99.200 -91.000 HIS 103 0.900 30.864 33.159 3.971 -99.200 -91.000 PHE 116 1.000 9.200 51.185 23.460 -99.200 -91.000 PHE 120 1.000 -1.024 63.989 29.159 -99.200 -91.000 PHE 134 1.000 9.963 58.020 26.216 -99.200 -91.000 TYR 141 0.840 3.799 45.894 13.908 -99.200 -91.000 TYR 145 0.840 11.814 42.340 1.848 -99.200 -91.000 PHE 178 1.000 -20.437 43.739 0.537 -99.200 -91.000 PHE 181 1.000 -24.254 41.330 -0.455 -99.200 -91.000 TYR 186 0.840 -23.207 27.687 -3.304 -99.200 -91.000 PHE 198 1.000 -12.547 46.395 14.493 -99.200 -91.000 TYR 200 0.840 -8.212 43.261 13.019 -99.200 -91.000 TRP 205 1.040 5.622 53.458 2.279 -99.200 -91.000 TRP6 205 1.020 4.377 53.033 4.199 -99.200 -91.000 TYR 207 0.840 10.325 55.635 -0.039 -99.200 -91.000 PHE 214 1.000 18.762 53.876 1.741 -99.200 -91.000 TYR 221 0.840 11.203 58.062 6.281 -99.200 -91.000 PHE 235 1.000 -13.162 53.182 7.820 -99.200 -91.000 HIS 236 0.900 -14.543 62.217 9.447 -99.200 -91.000 HIS 245 0.900 -15.923 53.259 -2.488 -99.200 -91.000 TYR 248 0.840 -8.933 53.051 -7.086 -99.200 -91.000 PHE 258 1.000 3.534 61.160 1.685 -99.200 -91.000 TYR 265 0.840 0.105 43.827 -0.971 -99.200 -91.000 PHE 266 1.000 -4.080 50.321 0.628 -99.200 -91.000 HIS 271 0.900 -10.895 40.547 12.021 -99.200 -91.000 TRP 273 1.040 -17.436 44.786 16.664 -99.200 -91.000 TRP6 273 1.020 -17.344 47.062 17.343 -99.200 -91.000 TYR 288 0.840 -23.539 47.895 15.938 -99.200 -91.000 TYR 295 0.840 -9.318 36.376 8.676 -99.200 -91.000 PHE 297 1.000 -8.214 36.647 2.325 -99.200 -91.000 PHE 300 1.000 -6.738 47.333 -5.876 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j2gA1 ARG 7 HA -0.06 -0.07 0.17 -0.75 4.34 3.63 1j2gA1 ARG 7 HB2 -0.10 0.03 -0.03 -0.04 1.90 1.76 1j2gA1 ARG 7 HB3 -0.07 -0.02 0.03 -0.04 1.80 1.70 1j2gA1 ARG 7 HG2 -0.09 -0.04 -0.01 -0.04 1.67 1.49 1j2gA1 ARG 7 HG3 -0.15 0.00 -0.28 -0.04 1.67 1.20 1j2gA1 ARG 7 HD2 -0.07 -0.01 -0.01 -0.04 3.22 3.09 1j2gA1 ARG 7 HD3 -0.10 -0.03 -0.04 -0.04 3.22 3.00 1j2gA1 VAL 8 H -0.07 0.08 0.07 -0.55 8.24 7.76 1j2gA1 VAL 8 HA -0.12 0.08 0.57 -0.75 4.13 3.91 1j2gA1 VAL 8 HB -0.04 -0.01 0.12 -0.04 2.12 2.16 1j2gA1 VAL 8 HG13 0.10 -0.01 -0.13 -0.04 0.97 0.89 1j2gA1 VAL 8 HG23 0.02 0.00 -0.01 -0.04 0.95 0.92 1j2gA1 MET 9 H -0.63 0.16 0.02 -0.55 8.47 7.48 1j2gA1 MET 9 HA -0.33 0.07 0.64 -0.75 4.52 4.15 1j2gA1 MET 9 HB2 -0.36 0.13 -0.29 -0.04 2.15 1.59 1j2gA1 MET 9 HB3 -0.32 -0.01 -0.05 -0.04 2.03 1.62 1j2gA1 MET 9 HG2 -0.16 -0.06 -0.20 -0.04 2.63 2.17 1j2gA1 MET 9 HG3 -0.68 0.03 -0.08 -0.04 2.56 1.78 1j2gA1 MET 9 HE3 -0.10 0.00 -0.06 -0.04 2.10 1.89 1j2gA1 TYR 10 H 0.05 0.30 0.18 -0.55 8.29 8.26 1j2gA1 TYR 10 HA 0.11 0.34 0.96 -0.75 4.56 5.22 1j2gA1 TYR 10 HB2 0.03 -0.05 -0.05 -0.04 3.06 2.95 1j2gA1 TYR 10 HB3 0.02 0.01 -0.04 -0.04 2.98 2.92 1j2gA1 TYR 10 HD2 -0.01 0.04 -0.29 -0.04 7.15 6.85 1j2gA1 TYR 10 HE2 -0.02 -0.01 -0.11 -0.04 6.85 6.67 1j2gA1 TYR 11 H 0.31 0.59 0.39 -0.55 8.29 9.03 1j2gA1 TYR 11 HA 0.10 0.10 0.39 -0.75 4.56 4.39 1j2gA1 TYR 11 HB2 0.06 -0.02 0.21 -0.04 3.06 3.26 1j2gA1 TYR 11 HB3 0.20 0.07 -0.07 -0.04 2.98 3.14 1j2gA1 TYR 11 HD2 0.05 -0.01 -0.01 -0.04 7.15 7.14 1j2gA1 TYR 11 HE2 0.00 -0.00 -0.05 -0.04 6.85 6.76 1j2gA1 GLY 12 H 0.01 0.25 0.21 -0.55 8.43 8.35 1j2gA1 GLY 12 HA2 -0.44 0.03 0.39 -0.51 4.01 3.48 1j2gA1 GLY 12 HA3 -0.24 0.27 0.63 -0.51 4.01 4.16 1j2gA1 LYS 13 H -0.16 0.60 0.35 -0.55 8.42 8.65 1j2gA1 LYS 13 HA -0.05 0.12 0.96 -0.75 4.32 4.59 1j2gA1 LYS 13 HB2 -0.09 -0.03 -0.06 -0.04 1.87 1.64 1j2gA1 LYS 13 HB3 -0.10 -0.04 0.06 -0.04 1.79 1.67 1j2gA1 LYS 13 HG2 -0.02 -0.04 -0.03 -0.04 1.46 1.32 1j2gA1 LYS 13 HG3 -0.03 0.17 -0.03 -0.04 1.46 1.52 1j2gA1 LYS 13 HD2 -0.02 0.03 0.09 -0.04 1.69 1.76 1j2gA1 LYS 13 HD3 -0.02 -0.10 -0.22 -0.04 1.68 1.30 1j2gA1 LYS 13 HE2 0.01 -0.02 -0.05 -0.04 2.99 2.89 1j2gA1 LYS 13 HE3 0.01 0.10 0.00 -0.04 2.99 3.06 1j2gA1 GLY 14 H -0.04 0.20 0.19 -0.55 8.43 8.24 1j2gA1 GLY 14 HA2 -0.10 0.16 1.04 -0.51 4.01 4.60 1j2gA1 GLY 14 HA3 -0.06 0.03 0.32 -0.51 4.01 3.79 1j2gA1 ASP 15 H -0.15 0.12 0.06 -0.55 8.40 7.89 1j2gA1 ASP 15 HA -0.40 0.01 0.25 -0.75 4.63 3.73 1j2gA1 ASP 15 HB2 -0.00 0.09 -0.18 -0.04 2.71 2.57 1j2gA1 ASP 15 HB3 0.10 0.00 0.26 -0.04 2.70 3.02 1j2gA1 VAL 16 H -0.19 0.51 -0.12 -0.55 8.24 7.88 1j2gA1 VAL 16 HA -0.02 0.14 0.75 -0.75 4.13 4.25 1j2gA1 VAL 16 HB -0.08 -0.02 0.18 -0.04 2.12 2.16 1j2gA1 VAL 16 HG13 0.01 0.00 -0.11 -0.04 0.97 0.83 1j2gA1 VAL 16 HG23 -0.05 -0.01 -0.15 -0.04 0.95 0.70 1j2gA1 PHE 17 H 0.16 0.27 0.11 -0.55 8.34 8.33 1j2gA1 PHE 17 HA -0.20 0.19 0.72 -0.75 4.62 4.57 1j2gA1 PHE 17 HB2 -0.04 0.00 0.12 -0.04 3.15 3.19 1j2gA1 PHE 17 HB3 -0.25 -0.01 -0.01 -0.04 3.06 2.75 1j2gA1 PHE 17 HD2 -0.08 0.08 -0.02 -0.04 7.28 7.22 1j2gA1 PHE 17 HE2 -0.04 0.02 -0.03 -0.04 7.38 7.28 1j2gA1 PHE 17 HZ -0.05 0.00 -0.04 -0.04 7.32 7.19 1j2gA1 ALA 18 H -0.33 0.45 0.29 -0.55 8.40 8.27 1j2gA1 ALA 18 HA -0.05 0.08 0.68 -0.75 4.34 4.29 1j2gA1 ALA 18 HB3 -0.02 0.02 -0.08 -0.04 1.41 1.28 1j2gA1 TYR 19 H 0.08 0.24 0.14 -0.55 8.29 8.20 1j2gA1 TYR 19 HA 0.02 0.23 1.07 -0.75 4.56 5.13 1j2gA1 TYR 19 HB2 -0.00 0.00 0.07 -0.04 3.06 3.09 1j2gA1 TYR 19 HB3 -0.05 0.01 -0.09 -0.04 2.98 2.81 1j2gA1 TYR 19 HD2 0.09 0.02 -0.08 -0.04 7.15 7.14 1j2gA1 TYR 19 HE2 0.15 0.03 -0.09 -0.04 6.85 6.89 1j2gA1 ARG 20 H 0.14 0.73 0.29 -0.55 8.46 9.08 1j2gA1 ARG 20 HA 0.04 0.14 0.91 -0.75 4.34 4.68 1j2gA1 ARG 20 HB2 0.02 0.00 -0.18 -0.04 1.90 1.70 1j2gA1 ARG 20 HB3 0.13 -0.00 0.05 -0.04 1.80 1.94 1j2gA1 ARG 20 HG2 -0.12 -0.08 -0.19 -0.04 1.67 1.24 1j2gA1 ARG 20 HG3 -0.02 0.10 -0.60 -0.04 1.67 1.10 1j2gA1 ARG 20 HD2 -0.00 -0.10 -0.05 -0.04 3.22 3.02 1j2gA1 ARG 20 HD3 -0.04 0.26 -0.07 -0.04 3.22 3.33 1j2gA1 THR 21 H -0.01 0.16 0.13 -0.55 8.28 8.01 1j2gA1 THR 21 HA -0.24 0.20 0.89 -0.75 4.39 4.49 1j2gA1 THR 21 HB -0.58 0.09 0.13 -0.04 4.32 3.93 1j2gA1 THR 21 HG23 -0.12 -0.02 -0.01 -0.04 1.22 1.02 1j2gA1 TYR 22 H -0.44 0.28 0.20 -0.55 8.29 7.79 1j2gA1 TYR 22 HA 0.01 0.13 0.43 -0.75 4.56 4.37 1j2gA1 TYR 22 HB2 -0.02 0.10 -0.02 -0.04 3.06 3.08 1j2gA1 TYR 22 HB3 -0.01 -0.02 0.14 -0.04 2.98 3.05 1j2gA1 TYR 22 HD2 0.01 0.04 -0.06 -0.04 7.15 7.10 1j2gA1 TYR 22 HE2 0.03 -0.04 0.03 -0.04 6.85 6.83 1j2gA1 LEU 23 H -0.05 0.10 -0.16 -0.55 8.37 7.71 1j2gA1 LEU 23 HA -0.12 0.14 0.63 -0.75 4.35 4.25 1j2gA1 LEU 23 HB2 -0.33 -0.06 -0.07 -0.04 1.64 1.14 1j2gA1 LEU 23 HB3 -0.42 -0.08 -0.10 -0.04 1.64 1.00 1j2gA1 LEU 23 HG -0.34 0.17 -0.00 -0.04 1.64 1.42 1j2gA1 LEU 23 HD13 -0.27 -0.02 -0.06 -0.04 0.93 0.55 1j2gA1 LEU 23 HD23 -1.20 -0.07 -0.20 -0.04 0.89 -0.61 1j2gA1 LYS 24 H -0.14 0.16 0.03 -0.55 8.42 7.91 1j2gA1 LYS 24 HA -0.02 0.03 0.39 -0.75 4.32 3.98 1j2gA1 LYS 24 HB2 -0.12 -0.00 0.09 -0.04 1.87 1.80 1j2gA1 LYS 24 HB3 -0.14 0.08 -0.05 -0.04 1.79 1.64 1j2gA1 LYS 24 HG2 -0.04 0.15 -0.16 -0.04 1.46 1.38 1j2gA1 LYS 24 HG3 -0.05 -0.07 0.04 -0.04 1.46 1.33 1j2gA1 LYS 24 HD2 -0.12 0.08 0.06 -0.04 1.69 1.67 1j2gA1 LYS 24 HD3 -0.11 -0.08 -0.06 -0.04 1.68 1.39 1j2gA1 LYS 24 HE2 -0.04 0.02 0.00 -0.04 2.99 2.93 1j2gA1 LYS 24 HE3 -0.05 -0.04 0.02 -0.04 2.99 2.87 1j2gA1 PRO 25 HA 0.04 0.07 0.38 -0.51 4.44 4.42 1j2gA1 PRO 25 HB2 -0.01 -0.11 -0.05 -0.04 2.28 2.07 1j2gA1 PRO 25 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 1j2gA1 PRO 25 HG2 0.02 -0.09 0.07 -0.04 2.03 2.00 1j2gA1 PRO 25 HG3 0.05 0.19 0.14 -0.04 2.03 2.37 1j2gA1 PRO 25 HD2 0.01 -0.02 0.19 -0.04 3.68 3.82 1j2gA1 PRO 25 HD3 0.04 0.24 0.20 -0.04 3.65 4.09 1j2gA1 LEU 26 H -0.23 0.28 0.26 -0.55 8.37 8.13 1j2gA1 LEU 26 HA -0.00 0.17 0.88 -0.75 4.35 4.64 1j2gA1 LEU 26 HB2 0.09 0.21 0.17 -0.04 1.64 2.07 1j2gA1 LEU 26 HB3 -0.09 -0.18 0.31 -0.04 1.64 1.63 1j2gA1 LEU 26 HG 0.05 -0.09 -0.15 -0.04 1.64 1.41 1j2gA1 LEU 26 HD13 -0.01 0.03 -0.03 -0.04 0.93 0.87 1j2gA1 LEU 26 HD23 0.29 -0.03 -0.03 -0.04 0.89 1.08 1j2gA1 THR 27 H -0.02 0.31 0.14 -0.55 8.28 8.16 1j2gA1 THR 27 HA -0.07 0.18 0.93 -0.75 4.39 4.68 1j2gA1 THR 27 HB -0.03 -0.05 0.07 -0.04 4.32 4.27 1j2gA1 THR 27 HG23 -0.03 0.01 -0.24 -0.04 1.22 0.92 1j2gA1 GLY 28 H -0.03 0.21 0.19 -0.55 8.43 8.25 1j2gA1 GLY 28 HA2 0.01 0.01 0.28 -0.51 4.01 3.80 1j2gA1 GLY 28 HA3 0.02 0.08 0.49 -0.51 4.01 4.09 1j2gA1 VAL 29 H 0.00 0.28 -0.10 -0.55 8.24 7.87 1j2gA1 VAL 29 HA 0.14 0.21 0.63 -0.75 4.13 4.35 1j2gA1 VAL 29 HB 0.09 -0.10 -0.25 -0.04 2.12 1.82 1j2gA1 VAL 29 HG13 0.32 0.06 -0.11 -0.04 0.97 1.19 1j2gA1 VAL 29 HG23 0.31 -0.01 -0.20 -0.04 0.95 1.00 1j2gA1 ARG 30 H 0.12 0.17 0.13 -0.55 8.46 8.32 1j2gA1 ARG 30 HA 0.05 -0.00 0.48 -0.75 4.34 4.11 1j2gA1 ARG 30 HB2 0.05 0.07 0.06 -0.04 1.90 2.04 1j2gA1 ARG 30 HB3 0.05 -0.05 0.09 -0.04 1.80 1.86 1j2gA1 ARG 30 HG2 0.12 -0.03 0.18 -0.04 1.67 1.91 1j2gA1 ARG 30 HG3 0.09 0.06 -0.03 -0.04 1.67 1.75 1j2gA1 ARG 30 HD2 0.04 -0.01 0.05 -0.04 3.22 3.26 1j2gA1 ARG 30 HD3 0.06 -0.06 0.08 -0.04 3.22 3.26 1j2gA1 THR 31 H 0.04 0.02 0.18 -0.55 8.28 7.97 1j2gA1 THR 31 HA 0.09 0.17 0.50 -0.75 4.39 4.40 1j2gA1 THR 31 HB 0.04 0.25 0.13 -0.04 4.32 4.70 1j2gA1 THR 31 HG23 0.02 0.01 -0.03 -0.04 1.22 1.18 1j2gA1 ILE 32 H 0.06 0.19 0.25 -0.55 8.25 8.20 1j2gA1 ILE 32 HA -0.03 0.20 0.70 -0.75 4.18 4.30 1j2gA1 ILE 32 HB -0.12 -0.03 0.15 -0.04 1.89 1.86 1j2gA1 ILE 32 HG12 0.08 0.06 0.07 -0.04 1.49 1.66 1j2gA1 ILE 32 HG13 0.01 -0.25 -0.01 -0.04 1.21 0.91 1j2gA1 ILE 32 HG23 -0.15 0.05 -0.06 -0.04 0.93 0.73 1j2gA1 ILE 32 HD13 -0.08 0.00 -0.03 -0.04 0.88 0.74 1j2gA1 PRO 33 HA -0.01 0.11 0.35 -0.51 4.44 4.38 1j2gA1 PRO 33 HB2 -0.03 -0.00 0.04 -0.04 2.28 2.24 1j2gA1 PRO 33 HB3 -0.02 0.04 0.05 -0.04 2.02 2.05 1j2gA1 PRO 33 HG2 -0.04 0.05 0.07 -0.04 2.03 2.07 1j2gA1 PRO 33 HG3 -0.03 0.06 0.05 -0.04 2.03 2.06 1j2gA1 PRO 33 HD2 -0.07 0.07 0.20 -0.04 3.68 3.83 1j2gA1 PRO 33 HD3 -0.06 0.19 0.22 -0.04 3.65 3.97 1j2gA1 GLU 34 H -0.03 0.08 -0.13 -0.55 8.60 7.97 1j2gA1 GLU 34 HA -0.02 0.10 0.44 -0.75 4.29 4.06 1j2gA1 GLU 34 HB2 -0.02 -0.04 -0.06 -0.04 2.09 1.93 1j2gA1 GLU 34 HB3 -0.01 0.09 -0.21 -0.04 1.99 1.82 1j2gA1 GLU 34 HG2 -0.02 -0.00 0.04 -0.04 2.34 2.31 1j2gA1 GLU 34 HG3 -0.02 0.03 0.00 -0.04 2.34 2.31 1j2gA1 SER 35 H 0.02 0.19 -0.38 -0.55 8.46 7.74 1j2gA1 SER 35 HA 0.04 0.25 1.01 -0.75 4.49 5.04 1j2gA1 SER 35 HB2 0.04 -0.01 -0.08 -0.04 3.95 3.87 1j2gA1 SER 35 HB3 0.08 -0.02 0.05 -0.04 3.93 3.99 1j2gA1 PRO 36 HA 0.05 0.19 0.60 -0.51 4.44 4.77 1j2gA1 PRO 36 HB2 0.04 -0.02 0.01 -0.04 2.28 2.27 1j2gA1 PRO 36 HB3 0.04 0.06 0.06 -0.04 2.02 2.14 1j2gA1 PRO 36 HG2 0.08 -0.03 0.03 -0.04 2.03 2.06 1j2gA1 PRO 36 HG3 0.05 0.06 0.06 -0.04 2.03 2.16 1j2gA1 PRO 36 HD2 0.08 0.02 0.24 -0.04 3.68 3.98 1j2gA1 PRO 36 HD3 0.04 0.27 0.20 -0.04 3.65 4.12 1j2gA1 PHE 37 H 0.23 0.04 -0.14 -0.55 8.34 7.92 1j2gA1 PHE 37 HA 0.04 -0.03 0.53 -0.75 4.62 4.39 1j2gA1 PHE 37 HB2 0.04 -0.01 -0.00 -0.04 3.15 3.13 1j2gA1 PHE 37 HB3 0.05 0.03 -0.07 -0.04 3.06 3.03 1j2gA1 PHE 37 HD2 0.06 0.09 -0.14 -0.04 7.28 7.24 1j2gA1 PHE 37 HE2 0.11 0.07 -0.14 -0.04 7.38 7.38 1j2gA1 PHE 37 HZ 0.13 0.02 -0.13 -0.04 7.32 7.31 1j2gA1 SER 38 H -0.49 0.02 0.30 -0.55 8.46 7.74 1j2gA1 SER 38 HA -0.15 0.38 0.74 -0.75 4.49 4.70 1j2gA1 SER 38 HB2 -0.10 -0.04 0.19 -0.04 3.95 3.97 1j2gA1 SER 38 HB3 -0.08 0.10 0.02 -0.04 3.93 3.94 1j2gA1 GLY 39 H -1.39 0.03 0.22 -0.55 8.43 6.75 1j2gA1 GLY 39 HA2 -0.38 -0.01 0.31 -0.51 4.01 3.42 1j2gA1 GLY 39 HA3 -0.27 0.32 0.60 -0.51 4.01 4.15 1j2gA1 ARG 40 H -0.16 0.49 0.34 -0.55 8.46 8.59 1j2gA1 ARG 40 HA -0.05 0.12 1.01 -0.75 4.34 4.67 1j2gA1 ARG 40 HB2 -0.48 0.06 0.18 -0.04 1.90 1.62 1j2gA1 ARG 40 HB3 -0.20 -0.05 0.09 -0.04 1.80 1.60 1j2gA1 ARG 40 HG2 0.28 0.02 0.05 -0.04 1.67 1.97 1j2gA1 ARG 40 HG3 0.43 -0.07 -0.30 -0.04 1.67 1.68 1j2gA1 ARG 40 HD2 0.28 0.10 0.06 -0.04 3.22 3.62 1j2gA1 ARG 40 HD3 0.32 0.02 0.06 -0.04 3.22 3.58 1j2gA1 ASP 41 H -0.03 0.12 0.19 -0.55 8.40 8.13 1j2gA1 ASP 41 HA -0.03 0.15 0.34 -0.75 4.63 4.34 1j2gA1 ASP 41 HB2 0.05 -0.10 0.15 -0.04 2.71 2.77 1j2gA1 ASP 41 HB3 0.06 0.07 0.06 -0.04 2.70 2.85 1j2gA1 HIS 42 H 0.01 -0.02 -0.07 -0.55 8.41 7.79 1j2gA1 HIS 42 HA 0.05 0.03 0.18 -0.75 4.63 4.14 1j2gA1 HIS 42 HB2 -0.00 0.33 -0.40 -0.04 3.26 3.15 1j2gA1 HIS 42 HB3 -0.03 -0.07 0.04 -0.04 3.20 3.10 1j2gA1 HIS 42 HD2 -0.05 0.61 -0.12 -0.04 6.97 7.36 1j2gA1 HIS 42 HE1 0.33 -0.13 0.01 -0.04 7.75 7.92 1j2gA1 ILE 43 H -0.02 -0.01 -0.21 -0.55 8.25 7.47 1j2gA1 ILE 43 HA -0.27 0.13 0.68 -0.75 4.18 3.98 1j2gA1 ILE 43 HB -0.12 -0.09 0.04 -0.04 1.89 1.69 1j2gA1 ILE 43 HG12 0.21 0.06 0.06 -0.04 1.49 1.77 1j2gA1 ILE 43 HG13 0.10 0.00 -0.07 -0.04 1.21 1.20 1j2gA1 ILE 43 HG23 -0.12 0.05 -0.11 -0.04 0.93 0.71 1j2gA1 ILE 43 HD13 0.24 0.01 0.04 -0.04 0.88 1.13 1j2gA1 LEU 44 H -0.30 0.08 -0.08 -0.55 8.37 7.52 1j2gA1 LEU 44 HA -0.28 0.24 0.64 -0.75 4.35 4.19 1j2gA1 LEU 44 HB2 -0.82 0.04 -0.19 -0.04 1.64 0.64 1j2gA1 LEU 44 HB3 -0.72 -0.06 0.01 -0.04 1.64 0.83 1j2gA1 LEU 44 HG -0.82 -0.03 -0.24 -0.04 1.64 0.52 1j2gA1 LEU 44 HD13 -0.35 0.01 -0.14 -0.04 0.93 0.41 1j2gA1 LEU 44 HD23 -1.00 -0.00 -0.13 -0.04 0.89 -0.28 1j2gA1 PHE 45 H 0.04 0.59 0.09 -0.55 8.34 8.50 1j2gA1 PHE 45 HA 0.06 0.07 0.89 -0.75 4.62 4.88 1j2gA1 PHE 45 HB2 -0.15 -0.02 -0.14 -0.04 3.15 2.80 1j2gA1 PHE 45 HB3 -0.14 0.15 0.11 -0.04 3.06 3.14 1j2gA1 PHE 45 HD2 -0.16 -0.02 -0.09 -0.04 7.28 6.96 1j2gA1 PHE 45 HE2 -0.21 -0.06 -0.18 -0.04 7.38 6.89 1j2gA1 PHE 45 HZ -0.08 -0.13 -0.26 -0.04 7.32 6.81 1j2gA1 GLY 46 H -0.04 0.22 0.17 -0.55 8.43 8.24 1j2gA1 GLY 46 HA2 -0.02 0.26 1.10 -0.51 4.01 4.85 1j2gA1 GLY 46 HA3 0.33 0.06 0.35 -0.51 4.01 4.25 1j2gA1 VAL 47 H -0.30 0.64 0.37 -0.55 8.24 8.40 1j2gA1 VAL 47 HA -0.21 0.15 0.77 -0.75 4.13 4.08 1j2gA1 VAL 47 HB -0.38 -0.01 -0.28 -0.04 2.12 1.41 1j2gA1 VAL 47 HG13 -0.10 0.04 -0.09 -0.04 0.97 0.77 1j2gA1 VAL 47 HG23 -0.01 -0.02 -0.25 -0.04 0.95 0.63 1j2gA1 ASN 48 H -0.17 0.63 0.19 -0.55 8.53 8.64 1j2gA1 ASN 48 HA -0.46 0.23 0.82 -0.75 4.76 4.59 1j2gA1 ASN 48 HB2 -0.41 0.03 -0.04 -0.04 2.88 2.42 1j2gA1 ASN 48 HB3 -0.28 -0.01 0.17 -0.04 2.79 2.63 1j2gA1 ASN 48 HD21 -0.44 -0.05 -0.06 -0.04 7.03 6.44 1j2gA1 ASN 48 HD22 -0.33 0.06 -0.06 -0.04 7.74 7.37 1j2gA1 VAL 49 H -0.21 0.72 0.18 -0.55 8.24 8.38 1j2gA1 VAL 49 HA -0.09 0.33 0.99 -0.75 4.13 4.61 1j2gA1 VAL 49 HB -0.04 0.03 0.08 -0.04 2.12 2.14 1j2gA1 VAL 49 HG13 -0.08 -0.01 -0.21 -0.04 0.97 0.63 1j2gA1 VAL 49 HG23 0.12 -0.00 -0.18 -0.04 0.95 0.84 1j2gA1 LYS 50 H -0.10 0.65 0.40 -0.55 8.42 8.82 1j2gA1 LYS 50 HA -0.11 0.22 1.04 -0.75 4.32 4.72 1j2gA1 LYS 50 HB2 -0.10 -0.07 0.06 -0.04 1.87 1.72 1j2gA1 LYS 50 HB3 -0.08 -0.05 0.22 -0.04 1.79 1.84 1j2gA1 LYS 50 HG2 -0.09 0.02 -0.23 -0.04 1.46 1.13 1j2gA1 LYS 50 HG3 -0.09 0.04 0.01 -0.04 1.46 1.39 1j2gA1 LYS 50 HD2 -0.06 -0.00 -0.07 -0.04 1.69 1.52 1j2gA1 LYS 50 HD3 -0.06 0.01 -0.08 -0.04 1.68 1.51 1j2gA1 LYS 50 HE2 -0.07 -0.09 0.00 -0.04 2.99 2.79 1j2gA1 LYS 50 HE3 -0.07 -0.00 -0.03 -0.04 2.99 2.84 1j2gA1 ILE 51 H -0.14 0.68 0.34 -0.55 8.25 8.58 1j2gA1 ILE 51 HA -0.21 0.28 1.11 -0.75 4.18 4.60 1j2gA1 ILE 51 HB -0.23 0.00 -0.01 -0.04 1.89 1.60 1j2gA1 ILE 51 HG12 -0.47 -0.05 -0.18 -0.04 1.49 0.75 1j2gA1 ILE 51 HG13 -0.41 0.03 0.04 -0.04 1.21 0.83 1j2gA1 ILE 51 HG23 -0.22 -0.02 0.09 -0.04 0.93 0.73 1j2gA1 ILE 51 HD13 -0.71 -0.00 -0.07 -0.04 0.88 0.06 1j2gA1 SER 52 H -0.24 0.54 0.35 -0.55 8.46 8.56 1j2gA1 SER 52 HA -0.20 0.13 0.70 -0.75 4.49 4.37 1j2gA1 SER 52 HB2 -0.13 0.00 -0.18 -0.04 3.95 3.60 1j2gA1 SER 52 HB3 -0.17 0.03 -0.00 -0.04 3.93 3.75 1j2gA1 VAL 53 H -0.20 0.71 0.42 -0.55 8.24 8.62 1j2gA1 VAL 53 HA -0.06 0.26 1.32 -0.75 4.13 4.90 1j2gA1 VAL 53 HB -0.03 0.07 0.18 -0.04 2.12 2.30 1j2gA1 VAL 53 HG13 -0.49 -0.03 -0.07 -0.04 0.97 0.34 1j2gA1 VAL 53 HG23 -0.25 0.02 0.04 -0.04 0.95 0.73 1j2gA1 GLY 54 H 0.08 0.76 0.54 -0.55 8.43 9.27 1j2gA1 GLY 54 HA2 0.07 0.21 0.99 -0.51 4.01 4.77 1j2gA1 GLY 54 HA3 0.05 0.03 0.42 -0.51 4.01 4.00 1j2gA1 GLY 55 H -0.05 0.33 0.19 -0.55 8.43 8.35 1j2gA1 GLY 55 HA2 0.01 0.02 0.55 -0.51 4.01 4.07 1j2gA1 GLY 55 HA3 0.04 0.20 0.68 -0.51 4.01 4.42 1j2gA1 THR 56 H -0.00 0.23 0.22 -0.55 8.28 8.18 1j2gA1 THR 56 HA -0.03 0.13 0.44 -0.75 4.39 4.17 1j2gA1 THR 56 HB -0.02 0.05 0.17 -0.04 4.32 4.47 1j2gA1 THR 56 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1j2gA1 LYS 57 H 0.05 0.17 -0.23 -0.55 8.42 7.85 1j2gA1 LYS 57 HA 0.03 0.10 0.60 -0.75 4.32 4.29 1j2gA1 LYS 57 HB2 0.11 0.15 0.10 -0.04 1.87 2.18 1j2gA1 LYS 57 HB3 0.05 -0.01 0.11 -0.04 1.79 1.90 1j2gA1 LYS 57 HG2 0.03 -0.00 0.05 -0.04 1.46 1.49 1j2gA1 LYS 57 HG3 0.03 -0.05 -0.01 -0.04 1.46 1.38 1j2gA1 LYS 57 HD2 0.06 0.05 0.06 -0.04 1.69 1.82 1j2gA1 LYS 57 HD3 0.10 -0.01 0.05 -0.04 1.68 1.78 1j2gA1 LYS 57 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 1j2gA1 LYS 57 HE3 0.03 0.00 0.01 -0.04 2.99 2.99 1j2gA1 LEU 58 H 0.07 0.47 -0.33 -0.55 8.37 8.04 1j2gA1 LEU 58 HA 0.06 0.10 0.59 -0.75 4.35 4.35 1j2gA1 LEU 58 HB2 0.11 0.17 0.01 -0.04 1.64 1.89 1j2gA1 LEU 58 HB3 0.14 -0.06 0.03 -0.04 1.64 1.71 1j2gA1 LEU 58 HG 0.15 -0.04 -0.10 -0.04 1.64 1.62 1j2gA1 LEU 58 HD13 0.25 -0.02 -0.14 -0.04 0.93 0.98 1j2gA1 LEU 58 HD23 0.18 -0.00 -0.10 -0.04 0.89 0.93 1j2gA1 LEU 59 H 0.04 0.33 -0.44 -0.55 8.37 7.75 1j2gA1 LEU 59 HA 0.08 0.07 0.29 -0.75 4.35 4.04 1j2gA1 LEU 59 HB2 -0.01 0.15 0.16 -0.04 1.64 1.91 1j2gA1 LEU 59 HB3 0.01 -0.00 0.12 -0.04 1.64 1.73 1j2gA1 LEU 59 HG 0.01 -0.08 -0.14 -0.04 1.64 1.40 1j2gA1 LEU 59 HD13 -0.05 -0.00 0.05 -0.04 0.93 0.89 1j2gA1 LEU 59 HD23 -0.02 0.01 0.01 -0.04 0.89 0.86 1j2gA1 THR 60 H 0.03 0.24 -0.18 -0.55 8.28 7.81 1j2gA1 THR 60 HA 0.02 0.04 0.35 -0.75 4.39 4.05 1j2gA1 THR 60 HB -0.01 -0.04 0.02 -0.04 4.32 4.25 1j2gA1 THR 60 HG23 -0.00 0.02 0.01 -0.04 1.22 1.21 1j2gA1 SER 61 H 0.00 0.26 -0.39 -0.55 8.46 7.78 1j2gA1 SER 61 HA -0.13 0.12 0.47 -0.75 4.49 4.20 1j2gA1 SER 61 HB2 -0.30 -0.06 -0.01 -0.04 3.95 3.55 1j2gA1 SER 61 HB3 -0.15 -0.04 0.05 -0.04 3.93 3.75 1j2gA1 PHE 62 H 0.20 0.31 -0.25 -0.55 8.34 8.05 1j2gA1 PHE 62 HA -0.06 0.12 0.68 -0.75 4.62 4.61 1j2gA1 PHE 62 HB2 -0.05 0.14 0.21 -0.04 3.15 3.41 1j2gA1 PHE 62 HB3 -0.04 -0.01 0.03 -0.04 3.06 3.00 1j2gA1 PHE 62 HD2 -0.06 0.09 0.01 -0.04 7.28 7.27 1j2gA1 PHE 62 HE2 -0.06 -0.01 -0.07 -0.04 7.38 7.19 1j2gA1 PHE 62 HZ -0.01 0.06 -0.10 -0.04 7.32 7.22 1j2gA1 THR 63 H 0.10 0.45 0.17 -0.55 8.28 8.46 1j2gA1 THR 63 HA 0.05 0.10 0.22 -0.75 4.39 4.00 1j2gA1 THR 63 HB 0.02 0.00 0.05 -0.04 4.32 4.34 1j2gA1 THR 63 HG23 0.03 0.03 0.02 -0.04 1.22 1.25 1j2gA1 LYS 64 H -0.00 0.23 -0.18 -0.55 8.42 7.92 1j2gA1 LYS 64 HA -0.01 0.24 0.95 -0.75 4.32 4.74 1j2gA1 LYS 64 HB2 -0.02 0.00 0.05 -0.04 1.87 1.86 1j2gA1 LYS 64 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 1j2gA1 LYS 64 HG2 0.00 -0.12 -0.24 -0.04 1.46 1.06 1j2gA1 LYS 64 HG3 -0.01 -0.04 -0.05 -0.04 1.46 1.33 1j2gA1 LYS 64 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 1j2gA1 LYS 64 HD3 -0.00 0.24 -0.11 -0.04 1.68 1.77 1j2gA1 LYS 64 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.93 1j2gA1 LYS 64 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.85 1j2gA1 GLY 65 H -0.04 0.14 -0.13 -0.55 8.43 7.85 1j2gA1 GLY 65 HA2 -0.08 0.15 0.30 -0.51 4.01 3.87 1j2gA1 GLY 65 HA3 -0.05 0.09 0.60 -0.51 4.01 4.15 1j2gA1 ASP 66 H -0.05 0.32 -0.07 -0.55 8.40 8.05 1j2gA1 ASP 66 HA -0.05 0.13 0.64 -0.75 4.63 4.61 1j2gA1 ASP 66 HB2 -0.03 0.09 -0.09 -0.04 2.71 2.64 1j2gA1 ASP 66 HB3 -0.04 -0.05 -0.10 -0.04 2.70 2.47 1j2gA1 ASN 67 H -0.06 0.25 0.12 -0.55 8.53 8.30 1j2gA1 ASN 67 HA -0.10 0.15 0.55 -0.75 4.76 4.60 1j2gA1 ASN 67 HB2 -0.05 0.04 0.07 -0.04 2.88 2.89 1j2gA1 ASN 67 HB3 -0.06 0.01 0.12 -0.04 2.79 2.82 1j2gA1 ASN 67 HD21 -0.07 0.03 -0.03 -0.04 7.03 6.92 1j2gA1 ASN 67 HD22 -0.05 -0.00 0.01 -0.04 7.74 7.66 1j2gA1 SER 68 H -0.06 0.09 -0.31 -0.55 8.46 7.63 1j2gA1 SER 68 HA -0.05 0.08 0.24 -0.75 4.49 4.01 1j2gA1 SER 68 HB2 -0.06 -0.04 0.00 -0.04 3.95 3.82 1j2gA1 SER 68 HB3 -0.06 0.06 -0.07 -0.04 3.93 3.82 1j2gA1 LEU 69 H -0.09 0.07 -0.34 -0.55 8.37 7.47 1j2gA1 LEU 69 HA -0.25 0.21 0.62 -0.75 4.35 4.18 1j2gA1 LEU 69 HB2 -0.10 0.03 -0.01 -0.04 1.64 1.52 1j2gA1 LEU 69 HB3 -0.33 -0.01 0.06 -0.04 1.64 1.32 1j2gA1 LEU 69 HG -0.12 -0.10 -0.18 -0.04 1.64 1.20 1j2gA1 LEU 69 HD13 -0.07 0.01 -0.01 -0.04 0.93 0.82 1j2gA1 LEU 69 HD23 -0.28 0.03 -0.09 -0.04 0.89 0.50 1j2gA1 VAL 70 H -0.07 0.55 -0.45 -0.55 8.24 7.73 1j2gA1 VAL 70 HA 0.01 0.11 0.61 -0.75 4.13 4.10 1j2gA1 VAL 70 HB -0.07 0.14 0.14 -0.04 2.12 2.29 1j2gA1 VAL 70 HG13 -0.11 -0.03 -0.32 -0.04 0.97 0.48 1j2gA1 VAL 70 HG23 -0.20 -0.03 -0.07 -0.04 0.95 0.62 1j2gA1 VAL 71 H 0.15 0.23 0.04 -0.55 8.24 8.12 1j2gA1 VAL 71 HA -0.06 0.10 0.70 -0.75 4.13 4.11 1j2gA1 VAL 71 HB -0.02 -0.03 0.08 -0.04 2.12 2.12 1j2gA1 VAL 71 HG13 -0.17 0.03 -0.16 -0.04 0.97 0.63 1j2gA1 VAL 71 HG23 -0.77 0.03 -0.05 -0.04 0.95 0.13 1j2gA1 ALA 72 H 0.03 0.24 0.05 -0.55 8.40 8.16 1j2gA1 ALA 72 HA 0.09 0.08 0.41 -0.75 4.34 4.16 1j2gA1 ALA 72 HB3 0.04 0.01 0.10 -0.04 1.41 1.51 1j2gA1 THR 73 H 0.10 0.20 0.18 -0.55 8.28 8.21 1j2gA1 THR 73 HA -0.06 0.11 0.40 -0.75 4.39 4.08 1j2gA1 THR 73 HB -0.03 0.04 -0.07 -0.04 4.32 4.22 1j2gA1 THR 73 HG23 0.09 0.02 0.10 -0.04 1.22 1.38 1j2gA1 ASP 74 H 0.03 0.10 -0.14 -0.55 8.40 7.85 1j2gA1 ASP 74 HA 0.03 0.12 0.51 -0.75 4.63 4.54 1j2gA1 ASP 74 HB2 0.03 0.03 0.09 -0.04 2.71 2.82 1j2gA1 ASP 74 HB3 0.04 -0.01 0.00 -0.04 2.70 2.68 1j2gA1 SER 75 H 0.05 0.13 -0.41 -0.55 8.46 7.68 1j2gA1 SER 75 HA 0.10 0.07 0.47 -0.75 4.49 4.37 1j2gA1 SER 75 HB2 0.05 0.22 0.02 -0.04 3.95 4.20 1j2gA1 SER 75 HB3 0.12 0.03 -0.02 -0.04 3.93 4.02 1j2gA1 MET 76 H 0.03 0.35 -0.26 -0.55 8.47 8.04 1j2gA1 MET 76 HA 0.11 0.06 0.42 -0.75 4.52 4.37 1j2gA1 MET 76 HB2 -0.09 0.18 0.12 -0.04 2.15 2.32 1j2gA1 MET 76 HB3 -0.18 -0.05 -0.00 -0.04 2.03 1.76 1j2gA1 MET 76 HG2 -0.09 -0.00 -0.05 -0.04 2.63 2.45 1j2gA1 MET 76 HG3 -0.07 0.18 -0.09 -0.04 2.56 2.53 1j2gA1 MET 76 HE3 -0.59 0.03 -0.12 -0.04 2.10 1.37 1j2gA1 LYS 77 H 0.04 0.38 -0.27 -0.55 8.42 8.00 1j2gA1 LYS 77 HA 0.04 0.03 0.45 -0.75 4.32 4.09 1j2gA1 LYS 77 HB2 0.02 -0.01 0.10 -0.04 1.87 1.94 1j2gA1 LYS 77 HB3 0.04 0.20 0.21 -0.04 1.79 2.19 1j2gA1 LYS 77 HG2 0.06 -0.02 -0.30 -0.04 1.46 1.15 1j2gA1 LYS 77 HG3 0.04 -0.00 0.01 -0.04 1.46 1.47 1j2gA1 LYS 77 HD2 0.05 0.00 0.01 -0.04 1.69 1.71 1j2gA1 LYS 77 HD3 0.04 -0.03 0.06 -0.04 1.68 1.71 1j2gA1 LYS 77 HE2 0.06 0.04 -0.06 -0.04 2.99 2.99 1j2gA1 LYS 77 HE3 0.06 -0.01 -0.07 -0.04 2.99 2.93 1j2gA1 ASN 78 H 0.10 0.43 -0.11 -0.55 8.53 8.40 1j2gA1 ASN 78 HA 0.09 0.03 0.46 -0.75 4.76 4.59 1j2gA1 ASN 78 HB2 0.14 0.14 0.12 -0.04 2.88 3.23 1j2gA1 ASN 78 HB3 0.10 -0.02 0.01 -0.04 2.79 2.84 1j2gA1 ASN 78 HD21 0.06 -0.04 -0.05 -0.04 7.03 6.96 1j2gA1 ASN 78 HD22 0.08 -0.03 -0.00 -0.04 7.74 7.75 1j2gA1 PHE 79 H 0.28 0.31 -0.52 -0.55 8.34 7.86 1j2gA1 PHE 79 HA 0.15 0.02 0.31 -0.75 4.62 4.34 1j2gA1 PHE 79 HB2 0.15 0.10 0.10 -0.04 3.15 3.47 1j2gA1 PHE 79 HB3 0.08 0.14 0.14 -0.04 3.06 3.38 1j2gA1 PHE 79 HD2 -0.02 -0.00 -0.19 -0.04 7.28 7.02 1j2gA1 PHE 79 HE2 -0.32 0.04 -0.06 -0.04 7.38 7.00 1j2gA1 PHE 79 HZ -0.23 0.05 -0.56 -0.04 7.32 6.54 1j2gA1 ILE 80 H 0.23 0.55 -0.08 -0.55 8.25 8.39 1j2gA1 ILE 80 HA 0.15 0.01 0.41 -0.75 4.18 4.00 1j2gA1 ILE 80 HB 0.10 0.14 0.15 -0.04 1.89 2.24 1j2gA1 ILE 80 HG12 -0.03 -0.06 -0.04 -0.04 1.49 1.32 1j2gA1 ILE 80 HG13 0.06 0.01 0.01 -0.04 1.21 1.26 1j2gA1 ILE 80 HG23 0.17 -0.01 -0.23 -0.04 0.93 0.82 1j2gA1 ILE 80 HD13 -0.06 -0.02 -0.11 -0.04 0.88 0.65 1j2gA1 GLN 81 H 0.13 0.50 -0.22 -0.55 8.47 8.34 1j2gA1 GLN 81 HA 0.12 0.03 0.40 -0.75 4.36 4.16 1j2gA1 GLN 81 HB2 0.09 0.06 0.13 -0.04 2.15 2.39 1j2gA1 GLN 81 HB3 0.07 -0.03 0.01 -0.04 2.02 2.04 1j2gA1 GLN 81 HG2 0.06 -0.03 0.03 -0.04 2.40 2.42 1j2gA1 GLN 81 HG3 0.08 0.01 -0.01 -0.04 2.39 2.43 1j2gA1 GLN 81 HE21 0.07 -0.07 0.03 -0.04 6.97 6.95 1j2gA1 GLN 81 HE22 0.06 0.20 0.03 -0.04 7.69 7.93 1j2gA1 LYS 82 H 0.10 0.57 -0.06 -0.55 8.42 8.47 1j2gA1 LYS 82 HA 0.04 0.04 0.53 -0.75 4.32 4.18 1j2gA1 LYS 82 HB2 0.01 0.09 0.11 -0.04 1.87 2.05 1j2gA1 LYS 82 HB3 -0.05 -0.04 0.03 -0.04 1.79 1.69 1j2gA1 LYS 82 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 1j2gA1 LYS 82 HG3 0.05 0.12 0.10 -0.04 1.46 1.69 1j2gA1 LYS 82 HD2 0.03 0.00 -0.04 -0.04 1.69 1.65 1j2gA1 LYS 82 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1j2gA1 LYS 82 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.95 1j2gA1 LYS 82 HE3 0.03 -0.01 -0.00 -0.04 2.99 2.97 1j2gA1 HIS 83 H 0.21 0.45 -0.31 -0.55 8.41 8.22 1j2gA1 HIS 83 HA 0.13 0.03 0.49 -0.75 4.63 4.52 1j2gA1 HIS 83 HB2 -0.02 0.17 0.14 -0.04 3.26 3.51 1j2gA1 HIS 83 HB3 0.06 -0.08 -0.06 -0.04 3.20 3.07 1j2gA1 HIS 83 HD2 -1.13 -0.02 -0.13 -0.04 6.97 5.64 1j2gA1 HIS 83 HE1 -1.00 -0.02 -0.06 -0.04 7.75 6.62 1j2gA1 LEU 84 H 0.30 0.41 -0.23 -0.55 8.37 8.31 1j2gA1 LEU 84 HA 0.12 0.01 0.55 -0.75 4.35 4.28 1j2gA1 LEU 84 HB2 -0.10 -0.02 0.02 -0.04 1.64 1.50 1j2gA1 LEU 84 HB3 0.05 0.13 0.04 -0.04 1.64 1.83 1j2gA1 LEU 84 HG -0.06 0.06 -0.29 -0.04 1.64 1.30 1j2gA1 LEU 84 HD13 -0.48 -0.02 -0.06 -0.04 0.93 0.34 1j2gA1 LEU 84 HD23 -0.05 -0.01 -0.25 -0.04 0.89 0.53 1j2gA1 ALA 85 H 0.09 0.28 -0.28 -0.55 8.40 7.94 1j2gA1 ALA 85 HA 0.02 0.06 0.52 -0.75 4.34 4.19 1j2gA1 ALA 85 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1j2gA1 SER 86 H 0.07 0.27 -0.21 -0.55 8.46 8.05 1j2gA1 SER 86 HA -0.01 0.11 0.51 -0.75 4.49 4.34 1j2gA1 SER 86 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.92 1j2gA1 SER 86 HB3 -0.04 -0.01 0.04 -0.04 3.93 3.87 1j2gA1 TYR 87 H 0.20 0.20 -0.46 -0.55 8.29 7.68 1j2gA1 TYR 87 HA -0.48 -0.08 0.47 -0.75 4.56 3.71 1j2gA1 TYR 87 HB2 0.31 0.16 0.13 -0.04 3.06 3.62 1j2gA1 TYR 87 HB3 -0.08 0.15 0.11 -0.04 2.98 3.12 1j2gA1 TYR 87 HD2 -0.44 0.10 -0.07 -0.04 7.15 6.70 1j2gA1 TYR 87 HE2 -0.15 0.04 -0.26 -0.04 6.85 6.44 1j2gA1 THR 88 H -0.62 0.04 0.19 -0.55 8.28 7.34 1j2gA1 THR 88 HA -0.32 0.27 0.79 -0.75 4.39 4.38 1j2gA1 THR 88 HB -0.22 -0.01 0.18 -0.04 4.32 4.23 1j2gA1 THR 88 HG23 -0.18 0.05 -0.00 -0.04 1.22 1.05 1j2gA1 GLY 89 H -2.09 -0.03 -0.18 -0.55 8.43 5.59 1j2gA1 GLY 89 HA2 -0.38 0.17 0.45 -0.51 4.01 3.75 1j2gA1 GLY 89 HA3 -0.68 -0.12 0.27 -0.51 4.01 2.97 1j2gA1 THR 90 H -0.04 0.00 0.13 -0.55 8.28 7.82 1j2gA1 THR 90 HA -0.10 0.42 0.89 -0.75 4.39 4.85 1j2gA1 THR 90 HB 0.10 -0.06 0.02 -0.04 4.32 4.33 1j2gA1 THR 90 HG23 -0.05 0.06 -0.27 -0.04 1.22 0.91 1j2gA1 THR 91 H 0.19 0.07 0.11 -0.55 8.28 8.10 1j2gA1 THR 91 HA 0.23 0.27 0.89 -0.75 4.39 5.02 1j2gA1 THR 91 HB 0.15 -0.11 0.12 -0.04 4.32 4.44 1j2gA1 THR 91 HG23 -0.44 0.04 -0.27 -0.04 1.22 0.52 1j2gA1 ILE 92 H 0.32 0.21 0.13 -0.55 8.25 8.37 1j2gA1 ILE 92 HA 0.36 0.17 0.48 -0.75 4.18 4.44 1j2gA1 ILE 92 HB 0.21 -0.01 0.04 -0.04 1.89 2.09 1j2gA1 ILE 92 HG12 0.23 0.09 -0.08 -0.04 1.49 1.68 1j2gA1 ILE 92 HG13 0.33 -0.03 0.04 -0.04 1.21 1.52 1j2gA1 ILE 92 HG23 0.15 0.03 -0.21 -0.04 0.93 0.87 1j2gA1 ILE 92 HD13 0.05 0.01 -0.10 -0.04 0.88 0.79 1j2gA1 GLU 93 H 0.25 0.15 -0.05 -0.55 8.60 8.40 1j2gA1 GLU 93 HA 0.14 0.07 0.33 -0.75 4.29 4.08 1j2gA1 GLU 93 HB2 0.31 0.16 0.09 -0.04 2.09 2.61 1j2gA1 GLU 93 HB3 0.29 -0.02 -0.15 -0.04 1.99 2.07 1j2gA1 GLU 93 HG2 0.22 0.01 0.08 -0.04 2.34 2.61 1j2gA1 GLU 93 HG3 0.16 -0.05 0.10 -0.04 2.34 2.51 1j2gA1 GLY 94 H 0.20 0.08 -0.39 -0.55 8.43 7.78 1j2gA1 GLY 94 HA2 -0.14 0.05 0.43 -0.51 4.01 3.85 1j2gA1 GLY 94 HA3 0.18 0.13 0.30 -0.51 4.01 4.10 1j2gA1 PHE 95 H 0.08 0.35 -0.29 -0.55 8.34 7.93 1j2gA1 PHE 95 HA -1.16 0.05 0.40 -0.75 4.62 3.16 1j2gA1 PHE 95 HB2 -0.73 0.06 0.02 -0.04 3.15 2.47 1j2gA1 PHE 95 HB3 -0.15 0.05 0.14 -0.04 3.06 3.06 1j2gA1 PHE 95 HD2 -0.39 -0.02 -0.09 -0.04 7.28 6.74 1j2gA1 PHE 95 HE2 0.04 0.02 -0.37 -0.04 7.38 7.03 1j2gA1 PHE 95 HZ 0.04 0.18 -0.07 -0.04 7.32 7.42 1j2gA1 LEU 96 H -0.05 0.43 -0.31 -0.55 8.37 7.89 1j2gA1 LEU 96 HA -0.38 0.05 0.31 -0.75 4.35 3.58 1j2gA1 LEU 96 HB2 -0.05 0.12 0.04 -0.04 1.64 1.71 1j2gA1 LEU 96 HB3 -0.14 -0.03 -0.13 -0.04 1.64 1.30 1j2gA1 LEU 96 HG 0.03 0.17 -0.12 -0.04 1.64 1.68 1j2gA1 LEU 96 HD13 -0.05 -0.01 -0.32 -0.04 0.93 0.51 1j2gA1 LEU 96 HD23 -0.11 -0.02 -0.24 -0.04 0.89 0.48 1j2gA1 GLU 97 H -0.14 0.42 -0.13 -0.55 8.60 8.21 1j2gA1 GLU 97 HA -0.13 -0.00 0.46 -0.75 4.29 3.87 1j2gA1 GLU 97 HB2 -0.30 0.01 0.08 -0.04 2.09 1.84 1j2gA1 GLU 97 HB3 -0.53 0.09 0.09 -0.04 1.99 1.60 1j2gA1 GLU 97 HG2 -0.14 -0.05 0.00 -0.04 2.34 2.11 1j2gA1 GLU 97 HG3 -0.57 -0.02 -0.03 -0.04 2.34 1.67 1j2gA1 TYR 98 H -0.07 0.47 -0.31 -0.55 8.29 7.83 1j2gA1 TYR 98 HA -0.05 0.01 0.40 -0.75 4.56 4.16 1j2gA1 TYR 98 HB2 0.09 -0.00 0.09 -0.04 3.06 3.19 1j2gA1 TYR 98 HB3 -0.20 0.13 0.12 -0.04 2.98 2.99 1j2gA1 TYR 98 HD2 0.10 -0.00 -0.04 -0.04 7.15 7.17 1j2gA1 TYR 98 HE2 0.09 0.11 -0.05 -0.04 6.85 6.95 1j2gA1 VAL 99 H -0.35 0.59 -0.10 -0.55 8.24 7.83 1j2gA1 VAL 99 HA -0.32 0.04 0.43 -0.75 4.13 3.53 1j2gA1 VAL 99 HB -0.42 0.06 0.12 -0.04 2.12 1.85 1j2gA1 VAL 99 HG13 -0.14 -0.02 -0.18 -0.04 0.97 0.58 1j2gA1 VAL 99 HG23 -0.71 0.04 -0.02 -0.04 0.95 0.22 1j2gA1 ALA 100 H -0.19 0.72 -0.14 -0.55 8.40 8.25 1j2gA1 ALA 100 HA -0.12 -0.02 0.20 -0.75 4.34 3.65 1j2gA1 ALA 100 HB3 -0.12 -0.01 0.01 -0.04 1.41 1.25 1j2gA1 THR 101 H -0.07 0.68 -0.05 -0.55 8.28 8.29 1j2gA1 THR 101 HA -0.02 -0.01 0.41 -0.75 4.39 4.02 1j2gA1 THR 101 HB -0.01 0.09 0.13 -0.04 4.32 4.49 1j2gA1 THR 101 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.06 1j2gA1 SER 102 H -0.08 0.53 -0.22 -0.55 8.46 8.14 1j2gA1 SER 102 HA 0.02 -0.01 0.29 -0.75 4.49 4.04 1j2gA1 SER 102 HB2 -0.14 -0.03 0.08 -0.04 3.95 3.82 1j2gA1 SER 102 HB3 -0.19 0.18 0.15 -0.04 3.93 4.03 1j2gA1 PHE 103 H 0.09 0.58 -0.26 -0.55 8.34 8.20 1j2gA1 PHE 103 HA -0.35 0.00 0.44 -0.75 4.62 3.96 1j2gA1 PHE 103 HB2 -0.43 0.07 0.02 -0.04 3.15 2.77 1j2gA1 PHE 103 HB3 -0.24 0.05 0.04 -0.04 3.06 2.87 1j2gA1 PHE 103 HD2 -1.00 0.05 -0.18 -0.04 7.28 6.10 1j2gA1 PHE 103 HE2 -0.37 -0.03 -0.06 -0.04 7.38 6.88 1j2gA1 PHE 103 HZ -0.43 -0.04 -0.05 -0.04 7.32 6.76 1j2gA1 LEU 104 H 0.06 0.59 -0.07 -0.55 8.37 8.41 1j2gA1 LEU 104 HA 0.01 0.09 0.38 -0.75 4.35 4.07 1j2gA1 LEU 104 HB2 0.00 0.07 0.07 -0.04 1.64 1.74 1j2gA1 LEU 104 HB3 -0.00 0.01 -0.08 -0.04 1.64 1.52 1j2gA1 LEU 104 HG 0.03 0.15 -0.04 -0.04 1.64 1.73 1j2gA1 LEU 104 HD13 -0.00 -0.02 -0.32 -0.04 0.93 0.54 1j2gA1 LEU 104 HD23 0.08 0.01 -0.23 -0.04 0.89 0.71 1j2gA1 LYS 105 H -0.04 0.43 -0.28 -0.55 8.42 7.97 1j2gA1 LYS 105 HA -0.05 0.04 0.37 -0.75 4.32 3.93 1j2gA1 LYS 105 HB2 -0.03 0.08 0.07 -0.04 1.87 1.96 1j2gA1 LYS 105 HB3 -0.04 -0.04 -0.08 -0.04 1.79 1.58 1j2gA1 LYS 105 HG2 -0.02 -0.02 -0.00 -0.04 1.46 1.38 1j2gA1 LYS 105 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 1j2gA1 LYS 105 HD2 0.00 0.00 -0.09 -0.04 1.69 1.56 1j2gA1 LYS 105 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.57 1j2gA1 LYS 105 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1j2gA1 LYS 105 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 1j2gA1 LYS 106 H -0.19 0.37 -0.26 -0.55 8.42 7.78 1j2gA1 LYS 106 HA -0.26 0.01 0.50 -0.75 4.32 3.82 1j2gA1 LYS 106 HB2 -0.17 0.05 0.13 -0.04 1.87 1.84 1j2gA1 LYS 106 HB3 -0.67 0.10 0.16 -0.04 1.79 1.33 1j2gA1 LYS 106 HG2 -0.53 -0.06 -0.03 -0.04 1.46 0.81 1j2gA1 LYS 106 HG3 -1.61 -0.04 -0.16 -0.04 1.46 -0.40 1j2gA1 LYS 106 HD2 -0.26 0.03 0.09 -0.04 1.69 1.51 1j2gA1 LYS 106 HD3 -0.12 -0.01 0.01 -0.04 1.68 1.52 1j2gA1 LYS 106 HE2 -0.14 -0.03 -0.01 -0.04 2.99 2.77 1j2gA1 LYS 106 HE3 -0.29 -0.02 0.02 -0.04 2.99 2.66 1j2gA1 TYR 107 H -0.31 0.49 -0.27 -0.55 8.29 7.65 1j2gA1 TYR 107 HA -0.10 0.09 0.89 -0.75 4.56 4.68 1j2gA1 TYR 107 HB2 -0.65 0.11 0.14 -0.04 3.06 2.61 1j2gA1 TYR 107 HB3 -0.46 -0.12 0.01 -0.04 2.98 2.36 1j2gA1 TYR 107 HD2 -0.93 0.05 -0.02 -0.04 7.15 6.21 1j2gA1 TYR 107 HE2 -0.32 -0.01 -0.06 -0.04 6.85 6.42 1j2gA1 SER 108 H 0.06 0.17 0.07 -0.55 8.46 8.21 1j2gA1 SER 108 HA -0.02 0.27 0.21 -0.75 4.49 4.20 1j2gA1 SER 108 HB2 0.02 0.01 0.08 -0.04 3.95 4.01 1j2gA1 SER 108 HB3 0.00 0.08 0.07 -0.04 3.93 4.05 1j2gA1 HIS 109 H 0.23 0.04 -0.20 -0.55 8.41 7.93 1j2gA1 HIS 109 HA 0.02 0.09 0.42 -0.75 4.63 4.40 1j2gA1 HIS 109 HB2 0.03 -0.09 0.07 -0.04 3.26 3.23 1j2gA1 HIS 109 HB3 0.03 -0.01 0.05 -0.04 3.20 3.23 1j2gA1 HIS 109 HD2 0.04 -0.08 -0.17 -0.04 6.97 6.72 1j2gA1 HIS 109 HE1 0.07 0.01 -0.08 -0.04 7.75 7.70 1j2gA1 ILE 110 H -0.23 0.43 -0.40 -0.55 8.25 7.50 1j2gA1 ILE 110 HA -0.05 0.01 0.79 -0.75 4.18 4.19 1j2gA1 ILE 110 HB -0.05 0.26 0.12 -0.04 1.89 2.18 1j2gA1 ILE 110 HG12 -0.74 -0.12 -0.15 -0.04 1.49 0.44 1j2gA1 ILE 110 HG13 -0.05 -0.00 -0.03 -0.04 1.21 1.08 1j2gA1 ILE 110 HG23 0.08 -0.02 -0.10 -0.04 0.93 0.85 1j2gA1 ILE 110 HD13 0.05 -0.02 -0.09 -0.04 0.88 0.78 1j2gA1 GLU 111 H 0.02 0.30 0.51 -0.55 8.60 8.88 1j2gA1 GLU 111 HA 0.01 0.26 0.80 -0.75 4.29 4.60 1j2gA1 GLU 111 HB2 0.01 -0.16 0.22 -0.04 2.09 2.12 1j2gA1 GLU 111 HB3 0.01 -0.02 0.04 -0.04 1.99 1.98 1j2gA1 GLU 111 HG2 0.01 0.15 0.11 -0.04 2.34 2.56 1j2gA1 GLU 111 HG3 0.01 0.12 -0.06 -0.04 2.34 2.37 1j2gA1 LYS 112 H 0.03 0.39 0.27 -0.55 8.42 8.56 1j2gA1 LYS 112 HA 0.01 0.28 0.94 -0.75 4.32 4.79 1j2gA1 LYS 112 HB2 0.06 0.03 0.06 -0.04 1.87 1.98 1j2gA1 LYS 112 HB3 0.04 0.05 -0.04 -0.04 1.79 1.80 1j2gA1 LYS 112 HG2 0.05 -0.10 -0.12 -0.04 1.46 1.25 1j2gA1 LYS 112 HG3 0.19 -0.05 0.03 -0.04 1.46 1.58 1j2gA1 LYS 112 HD2 0.29 0.02 -0.08 -0.04 1.69 1.88 1j2gA1 LYS 112 HD3 0.08 0.03 -0.08 -0.04 1.68 1.68 1j2gA1 LYS 112 HE2 -0.02 -0.07 -0.07 -0.04 2.99 2.79 1j2gA1 LYS 112 HE3 -0.13 -0.01 -0.00 -0.04 2.99 2.80 1j2gA1 ILE 113 H -0.04 0.73 0.41 -0.55 8.25 8.80 1j2gA1 ILE 113 HA -0.11 0.22 1.07 -0.75 4.18 4.61 1j2gA1 ILE 113 HB -0.13 0.03 -0.05 -0.04 1.89 1.70 1j2gA1 ILE 113 HG12 -0.24 -0.06 -0.30 -0.04 1.49 0.85 1j2gA1 ILE 113 HG13 -0.31 0.03 0.03 -0.04 1.21 0.93 1j2gA1 ILE 113 HG23 -0.08 -0.00 -0.00 -0.04 0.93 0.80 1j2gA1 ILE 113 HD13 -0.54 -0.01 -0.11 -0.04 0.88 0.19 1j2gA1 SER 114 H -0.18 0.80 0.44 -0.55 8.46 8.97 1j2gA1 SER 114 HA -0.25 0.23 1.12 -0.75 4.49 4.84 1j2gA1 SER 114 HB2 -0.15 -0.03 -0.09 -0.04 3.95 3.65 1j2gA1 SER 114 HB3 -0.18 0.00 0.11 -0.04 3.93 3.82 1j2gA1 LEU 115 H -0.34 0.68 0.39 -0.55 8.37 8.55 1j2gA1 LEU 115 HA -0.17 0.37 1.22 -0.75 4.35 5.01 1j2gA1 LEU 115 HB2 -0.22 -0.04 0.11 -0.04 1.64 1.45 1j2gA1 LEU 115 HB3 -0.17 0.01 -0.08 -0.04 1.64 1.36 1j2gA1 LEU 115 HG -0.25 -0.07 -0.37 -0.04 1.64 0.91 1j2gA1 LEU 115 HD13 -0.23 -0.01 -0.08 -0.04 0.93 0.56 1j2gA1 LEU 115 HD23 -0.24 0.02 -0.07 -0.04 0.89 0.57 1j2gA1 ILE 116 H -0.08 0.67 0.42 -0.55 8.25 8.70 1j2gA1 ILE 116 HA 0.03 0.29 1.05 -0.75 4.18 4.80 1j2gA1 ILE 116 HB -0.03 -0.06 0.21 -0.04 1.89 1.97 1j2gA1 ILE 116 HG12 0.16 0.02 0.04 -0.04 1.49 1.67 1j2gA1 ILE 116 HG13 0.18 -0.04 -0.30 -0.04 1.21 1.01 1j2gA1 ILE 116 HG23 -0.00 0.01 -0.10 -0.04 0.93 0.79 1j2gA1 ILE 116 HD13 -0.00 -0.00 -0.08 -0.04 0.88 0.76 1j2gA1 GLY 117 H 0.01 0.64 0.27 -0.55 8.43 8.80 1j2gA1 GLY 117 HA2 -0.02 0.26 0.82 -0.51 4.01 4.56 1j2gA1 GLY 117 HA3 0.04 -0.04 0.26 -0.51 4.01 3.75 1j2gA1 GLU 118 H -0.07 0.67 0.23 -0.55 8.60 8.89 1j2gA1 GLU 118 HA 0.08 0.16 1.13 -0.75 4.29 4.91 1j2gA1 GLU 118 HB2 -0.14 -0.04 0.16 -0.04 2.09 2.03 1j2gA1 GLU 118 HB3 -0.02 0.11 0.05 -0.04 1.99 2.10 1j2gA1 GLU 118 HG2 0.07 -0.02 -0.10 -0.04 2.34 2.24 1j2gA1 GLU 118 HG3 -0.04 -0.01 -0.12 -0.04 2.34 2.13 1j2gA1 GLU 119 H 0.08 0.50 0.20 -0.55 8.60 8.83 1j2gA1 GLU 119 HA -0.13 0.11 0.57 -0.75 4.29 4.08 1j2gA1 GLU 119 HB2 0.05 -0.08 0.20 -0.04 2.09 2.22 1j2gA1 GLU 119 HB3 0.10 -0.09 0.17 -0.04 1.99 2.13 1j2gA1 GLU 119 HG2 -0.04 0.07 -0.30 -0.04 2.34 2.03 1j2gA1 GLU 119 HG3 -0.07 0.03 0.07 -0.04 2.34 2.33 1j2gA1 ILE 120 H -0.12 0.53 0.09 -0.55 8.25 8.19 1j2gA1 ILE 120 HA -0.15 0.24 0.76 -0.75 4.18 4.28 1j2gA1 ILE 120 HB 0.11 -0.14 0.03 -0.04 1.89 1.85 1j2gA1 ILE 120 HG12 0.05 0.06 -0.10 -0.04 1.49 1.46 1j2gA1 ILE 120 HG13 -0.08 0.05 -0.42 -0.04 1.21 0.72 1j2gA1 ILE 120 HG23 -0.07 0.02 -0.09 -0.04 0.93 0.74 1j2gA1 ILE 120 HD13 0.11 -0.03 -0.27 -0.04 0.88 0.64 1j2gA1 PRO 121 HA -0.03 -0.01 0.41 -0.51 4.44 4.30 1j2gA1 PRO 121 HB2 -0.01 0.00 0.00 -0.04 2.28 2.23 1j2gA1 PRO 121 HB3 0.03 -0.08 0.10 -0.04 2.02 2.02 1j2gA1 PRO 121 HG2 -0.06 0.01 0.03 -0.04 2.03 1.97 1j2gA1 PRO 121 HG3 0.07 0.22 0.01 -0.04 2.03 2.29 1j2gA1 PRO 121 HD2 -0.17 0.21 0.18 -0.04 3.68 3.87 1j2gA1 PRO 121 HD3 -0.05 0.26 -0.06 -0.04 3.65 3.77 1j2gA1 PHE 122 H 0.16 0.20 0.26 -0.55 8.34 8.40 1j2gA1 PHE 122 HA 0.04 0.25 0.85 -0.75 4.62 5.01 1j2gA1 PHE 122 HB2 -0.09 -0.03 0.05 -0.04 3.15 3.03 1j2gA1 PHE 122 HB3 0.05 -0.00 -0.12 -0.04 3.06 2.95 1j2gA1 PHE 122 HD2 -0.01 -0.04 -0.21 -0.04 7.28 6.99 1j2gA1 PHE 122 HE2 0.02 -0.05 -0.08 -0.04 7.38 7.23 1j2gA1 PHE 122 HZ -0.12 -0.03 -0.11 -0.04 7.32 7.02 1j2gA1 GLU 123 H 0.17 0.65 0.26 -0.55 8.60 9.15 1j2gA1 GLU 123 HA 0.13 0.09 0.82 -0.75 4.29 4.58 1j2gA1 GLU 123 HB2 0.07 0.03 0.09 -0.04 2.09 2.25 1j2gA1 GLU 123 HB3 0.05 0.06 0.14 -0.04 1.99 2.20 1j2gA1 GLU 123 HG2 0.06 -0.01 0.02 -0.04 2.34 2.37 1j2gA1 GLU 123 HG3 0.06 -0.05 -0.16 -0.04 2.34 2.15 1j2gA1 THR 124 H 0.07 0.09 0.22 -0.55 8.28 8.11 1j2gA1 THR 124 HA 0.06 0.16 0.68 -0.75 4.39 4.55 1j2gA1 THR 124 HB -0.07 0.06 0.20 -0.04 4.32 4.46 1j2gA1 THR 124 HG23 0.14 0.00 0.08 -0.04 1.22 1.40 1j2gA1 THR 125 H -0.19 0.25 0.31 -0.55 8.28 8.10 1j2gA1 THR 125 HA -0.19 0.17 0.82 -0.75 4.39 4.43 1j2gA1 THR 125 HB -0.03 0.01 0.08 -0.04 4.32 4.33 1j2gA1 THR 125 HG23 -0.02 0.01 -0.27 -0.04 1.22 0.91 1j2gA1 PHE 126 H 0.03 0.14 0.15 -0.55 8.34 8.11 1j2gA1 PHE 126 HA -0.02 0.26 0.77 -0.75 4.62 4.88 1j2gA1 PHE 126 HB2 -0.01 -0.02 0.10 -0.04 3.15 3.19 1j2gA1 PHE 126 HB3 -0.01 0.00 -0.02 -0.04 3.06 3.00 1j2gA1 PHE 126 HD2 -0.00 0.01 -0.07 -0.04 7.28 7.18 1j2gA1 PHE 126 HE2 0.01 0.02 -0.07 -0.04 7.38 7.30 1j2gA1 PHE 126 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 1j2gA1 ALA 127 H 0.12 0.71 0.37 -0.55 8.40 9.06 1j2gA1 ALA 127 HA 0.05 0.08 0.42 -0.75 4.34 4.14 1j2gA1 ALA 127 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 1j2gA1 VAL 128 H 0.02 0.16 0.08 -0.55 8.24 7.95 1j2gA1 VAL 128 HA 0.02 0.38 0.71 -0.75 4.13 4.49 1j2gA1 VAL 128 HB 0.00 0.00 -0.32 -0.04 2.12 1.76 1j2gA1 VAL 128 HG13 0.00 0.01 -0.13 -0.04 0.97 0.80 1j2gA1 VAL 128 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.82 1j2gA1 LYS 129 H 0.01 0.72 0.21 -0.55 8.42 8.82 1j2gA1 LYS 129 HA 0.01 0.12 0.87 -0.75 4.32 4.55 1j2gA1 LYS 129 HB2 0.01 0.03 0.16 -0.04 1.87 2.03 1j2gA1 LYS 129 HB3 0.01 0.01 0.05 -0.04 1.79 1.82 1j2gA1 LYS 129 HG2 0.00 -0.01 -0.13 -0.04 1.46 1.28 1j2gA1 LYS 129 HG3 0.01 -0.04 -0.32 -0.04 1.46 1.07 1j2gA1 LYS 129 HD2 0.02 0.04 -0.02 -0.04 1.69 1.68 1j2gA1 LYS 129 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 1j2gA1 LYS 129 HE2 -0.00 -0.11 -0.06 -0.04 2.99 2.79 1j2gA1 LYS 129 HE3 0.01 0.06 -0.18 -0.04 2.99 2.84 1j2gA1 ASN 130 H 0.00 0.21 0.07 -0.55 8.53 8.27 1j2gA1 ASN 130 HA 0.00 0.04 0.31 -0.75 4.76 4.36 1j2gA1 ASN 130 HB2 0.00 0.16 -0.15 -0.04 2.88 2.85 1j2gA1 ASN 130 HB3 0.00 0.02 0.19 -0.04 2.79 2.96 1j2gA1 ASN 130 HD21 0.00 0.02 -0.04 -0.04 7.03 6.96 1j2gA1 ASN 130 HD22 0.00 0.05 -0.13 -0.04 7.74 7.63 1j2gA1 GLY 131 H 0.00 0.00 -0.48 -0.55 8.43 7.40 1j2gA1 GLY 131 HA2 -0.00 -0.02 0.24 -0.51 4.01 3.72 1j2gA1 GLY 131 HA3 -0.00 0.25 0.84 -0.51 4.01 4.59 1j2gA1 ASN 132 H 0.01 0.45 -0.18 -0.55 8.53 8.25 1j2gA1 ASN 132 HA 0.00 0.21 1.07 -0.75 4.76 5.29 1j2gA1 ASN 132 HB2 0.01 0.02 -0.07 -0.04 2.88 2.79 1j2gA1 ASN 132 HB3 0.01 0.04 0.05 -0.04 2.79 2.84 1j2gA1 ASN 132 HD21 0.02 0.08 -0.11 -0.04 7.03 6.99 1j2gA1 ASN 132 HD22 0.02 -0.07 -0.24 -0.04 7.74 7.41 1j2gA1 ARG 133 H 0.00 0.17 0.17 -0.55 8.46 8.24 1j2gA1 ARG 133 HA 0.04 0.19 0.63 -0.75 4.34 4.44 1j2gA1 ARG 133 HB2 -0.04 -0.02 0.00 -0.04 1.90 1.81 1j2gA1 ARG 133 HB3 -0.04 0.01 0.12 -0.04 1.80 1.85 1j2gA1 ARG 133 HG2 0.07 0.03 -0.22 -0.04 1.67 1.51 1j2gA1 ARG 133 HG3 0.03 -0.05 -0.10 -0.04 1.67 1.50 1j2gA1 ARG 133 HD2 -0.66 -0.02 -0.06 -0.04 3.22 2.43 1j2gA1 ARG 133 HD3 -0.21 0.00 -0.05 -0.04 3.22 2.92 1j2gA1 ALA 134 H 0.12 0.53 0.39 -0.55 8.40 8.89 1j2gA1 ALA 134 HA 0.15 0.07 0.57 -0.75 4.34 4.37 1j2gA1 ALA 134 HB3 0.05 0.02 -0.01 -0.04 1.41 1.43 1j2gA1 ALA 135 H 0.03 0.12 0.16 -0.55 8.40 8.16 1j2gA1 ALA 135 HA -0.11 0.20 0.67 -0.75 4.34 4.34 1j2gA1 ALA 135 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 1j2gA1 SER 136 H -0.13 0.58 0.38 -0.55 8.46 8.74 1j2gA1 SER 136 HA -0.08 0.08 0.68 -0.75 4.49 4.43 1j2gA1 SER 136 HB2 -0.12 0.08 -0.02 -0.04 3.95 3.85 1j2gA1 SER 136 HB3 -0.30 0.17 0.17 -0.04 3.93 3.92 1j2gA1 GLU 137 H -0.07 0.13 0.18 -0.55 8.60 8.29 1j2gA1 GLU 137 HA 0.03 0.18 0.75 -0.75 4.29 4.50 1j2gA1 GLU 137 HB2 0.10 0.03 0.12 -0.04 2.09 2.29 1j2gA1 GLU 137 HB3 0.03 0.03 0.01 -0.04 1.99 2.02 1j2gA1 GLU 137 HG2 0.08 0.03 -0.24 -0.04 2.34 2.17 1j2gA1 GLU 137 HG3 0.07 0.03 0.00 -0.04 2.34 2.40 1j2gA1 LEU 138 H -0.22 -0.14 -0.03 -0.55 8.37 7.44 1j2gA1 LEU 138 HA 0.08 0.27 0.86 -0.75 4.35 4.80 1j2gA1 LEU 138 HB2 -0.06 -0.08 0.07 -0.04 1.64 1.53 1j2gA1 LEU 138 HB3 -0.00 0.04 -0.03 -0.04 1.64 1.61 1j2gA1 LEU 138 HG 0.01 -0.10 -0.14 -0.04 1.64 1.37 1j2gA1 LEU 138 HD13 0.01 0.01 -0.02 -0.04 0.93 0.88 1j2gA1 LEU 138 HD23 0.08 0.06 -0.06 -0.04 0.89 0.92 1j2gA1 VAL 139 H -0.34 -0.09 0.04 -0.55 8.24 7.31 1j2gA1 VAL 139 HA -0.10 0.21 0.79 -0.75 4.13 4.28 1j2gA1 VAL 139 HB -0.17 -0.06 0.08 -0.04 2.12 1.93 1j2gA1 VAL 139 HG13 -0.06 0.02 -0.17 -0.04 0.97 0.72 1j2gA1 VAL 139 HG23 -0.06 0.00 -0.07 -0.04 0.95 0.78 1j2gA1 PHE 140 H 0.06 0.26 0.17 -0.55 8.34 8.28 1j2gA1 PHE 140 HA 0.02 0.23 0.94 -0.75 4.62 5.05 1j2gA1 PHE 140 HB2 -0.08 -0.02 -0.11 -0.04 3.15 2.89 1j2gA1 PHE 140 HB3 0.09 0.03 -0.10 -0.04 3.06 3.04 1j2gA1 PHE 140 HD2 -0.04 0.07 -0.30 -0.04 7.28 6.97 1j2gA1 PHE 140 HE2 -0.04 0.05 -0.25 -0.04 7.38 7.10 1j2gA1 PHE 140 HZ -0.03 0.03 -0.21 -0.04 7.32 7.07 1j2gA1 LYS 141 H 0.23 0.62 0.18 -0.55 8.42 8.90 1j2gA1 LYS 141 HA 0.12 0.11 0.78 -0.75 4.32 4.58 1j2gA1 LYS 141 HB2 0.06 -0.02 -0.08 -0.04 1.87 1.79 1j2gA1 LYS 141 HB3 0.08 -0.01 0.05 -0.04 1.79 1.87 1j2gA1 LYS 141 HG2 0.05 0.07 -0.28 -0.04 1.46 1.26 1j2gA1 LYS 141 HG3 0.05 0.01 -0.00 -0.04 1.46 1.48 1j2gA1 LYS 141 HD2 0.03 0.00 -0.02 -0.04 1.69 1.67 1j2gA1 LYS 141 HD3 0.04 -0.02 -0.04 -0.04 1.68 1.62 1j2gA1 LYS 141 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 1j2gA1 LYS 141 HE3 0.03 0.01 -0.04 -0.04 2.99 2.94 1j2gA1 LYS 142 H 0.14 0.14 0.14 -0.55 8.42 8.29 1j2gA1 LYS 142 HA -0.16 0.13 0.64 -0.75 4.32 4.18 1j2gA1 LYS 142 HB2 0.16 -0.01 0.08 -0.04 1.87 2.06 1j2gA1 LYS 142 HB3 0.02 -0.04 0.12 -0.04 1.79 1.84 1j2gA1 LYS 142 HG2 -0.13 -0.01 -0.26 -0.04 1.46 1.02 1j2gA1 LYS 142 HG3 -0.46 0.13 0.03 -0.04 1.46 1.13 1j2gA1 LYS 142 HD2 -0.08 -0.01 -0.06 -0.04 1.69 1.51 1j2gA1 LYS 142 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.55 1j2gA1 LYS 142 HE2 -0.06 -0.04 -0.05 -0.04 2.99 2.80 1j2gA1 LYS 142 HE3 -0.07 -0.03 -0.09 -0.04 2.99 2.77 1j2gA1 SER 143 H -0.25 0.66 0.33 -0.55 8.46 8.65 1j2gA1 SER 143 HA -0.03 0.12 0.95 -0.75 4.49 4.79 1j2gA1 SER 143 HB2 -0.01 -0.00 -0.04 -0.04 3.95 3.86 1j2gA1 SER 143 HB3 -0.06 0.08 0.01 -0.04 3.93 3.91 1j2gA1 ARG 144 H -0.02 0.14 0.11 -0.55 8.46 8.14 1j2gA1 ARG 144 HA -0.04 0.21 0.78 -0.75 4.34 4.54 1j2gA1 ARG 144 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.89 1j2gA1 ARG 144 HB3 -0.01 0.01 0.17 -0.04 1.80 1.93 1j2gA1 ARG 144 HG2 -0.02 -0.02 -0.00 -0.04 1.67 1.59 1j2gA1 ARG 144 HG3 -0.04 0.07 -0.05 -0.04 1.67 1.60 1j2gA1 ARG 144 HD2 -0.04 -0.00 -0.16 -0.04 3.22 2.98 1j2gA1 ARG 144 HD3 -0.04 -0.07 -0.31 -0.04 3.22 2.76 1j2gA1 ASN 145 H 0.01 -0.05 -0.24 -0.55 8.53 7.71 1j2gA1 ASN 145 HA 0.01 0.20 0.82 -0.75 4.76 5.04 1j2gA1 ASN 145 HB2 0.02 0.01 0.13 -0.04 2.88 3.00 1j2gA1 ASN 145 HB3 0.01 -0.10 0.27 -0.04 2.79 2.94 1j2gA1 ASN 145 HD21 0.02 0.02 0.03 -0.04 7.03 7.05 1j2gA1 ASN 145 HD22 0.02 0.00 0.05 -0.04 7.74 7.77 1j2gA1 GLU 146 H 0.01 -0.01 0.16 -0.55 8.60 8.21 1j2gA1 GLU 146 HA -0.07 0.26 0.38 -0.75 4.29 4.11 1j2gA1 GLU 146 HB2 -0.08 -0.00 -0.08 -0.04 2.09 1.88 1j2gA1 GLU 146 HB3 -0.04 -0.02 -0.07 -0.04 1.99 1.83 1j2gA1 GLU 146 HG2 0.01 -0.02 -0.26 -0.04 2.34 2.02 1j2gA1 GLU 146 HG3 -0.01 -0.05 -0.08 -0.04 2.34 2.16 1j2gA1 TYR 147 H -0.36 0.51 0.36 -0.55 8.29 8.25 1j2gA1 TYR 147 HA -0.01 0.02 0.79 -0.75 4.56 4.60 1j2gA1 TYR 147 HB2 -0.04 0.12 0.08 -0.04 3.06 3.17 1j2gA1 TYR 147 HB3 -0.05 0.13 -0.15 -0.04 2.98 2.88 1j2gA1 TYR 147 HD2 -0.04 0.24 -0.12 -0.04 7.15 7.19 1j2gA1 TYR 147 HE2 -0.05 -0.03 -0.10 -0.04 6.85 6.63 1j2gA1 ALA 148 H 0.10 0.08 0.23 -0.55 8.40 8.27 1j2gA1 ALA 148 HA 0.01 0.19 0.89 -0.75 4.34 4.69 1j2gA1 ALA 148 HB3 0.11 -0.02 0.27 -0.04 1.41 1.72 1j2gA1 THR 149 H -0.06 0.59 0.39 -0.55 8.28 8.65 1j2gA1 THR 149 HA 0.05 0.27 1.07 -0.75 4.39 5.03 1j2gA1 THR 149 HB -0.01 0.02 0.12 -0.04 4.32 4.40 1j2gA1 THR 149 HG23 0.00 0.02 -0.22 -0.04 1.22 0.98 1j2gA1 ALA 150 H 0.01 0.47 0.39 -0.55 8.40 8.72 1j2gA1 ALA 150 HA -0.04 0.14 0.92 -0.75 4.34 4.61 1j2gA1 ALA 150 HB3 0.06 -0.01 -0.05 -0.04 1.41 1.37 1j2gA1 TYR 151 H 0.05 0.44 0.40 -0.55 8.29 8.63 1j2gA1 TYR 151 HA -0.07 0.33 1.10 -0.75 4.56 5.17 1j2gA1 TYR 151 HB2 -0.09 0.00 -0.08 -0.04 3.06 2.85 1j2gA1 TYR 151 HB3 -0.10 0.02 0.11 -0.04 2.98 2.98 1j2gA1 TYR 151 HD2 -0.08 -0.03 -0.18 -0.04 7.15 6.82 1j2gA1 TYR 151 HE2 -0.09 -0.02 -0.19 -0.04 6.85 6.51 1j2gA1 LEU 152 H -0.62 0.64 0.36 -0.55 8.37 8.20 1j2gA1 LEU 152 HA -0.32 0.26 0.97 -0.75 4.35 4.51 1j2gA1 LEU 152 HB2 -0.11 -0.03 -0.17 -0.04 1.64 1.29 1j2gA1 LEU 152 HB3 -0.21 -0.04 0.02 -0.04 1.64 1.38 1j2gA1 LEU 152 HG -0.13 0.06 -0.26 -0.04 1.64 1.28 1j2gA1 LEU 152 HD13 0.04 0.02 0.08 -0.04 0.93 1.03 1j2gA1 LEU 152 HD23 -0.08 -0.02 -0.22 -0.04 0.89 0.53 1j2gA1 ASN 153 H -0.27 0.63 0.36 -0.55 8.53 8.70 1j2gA1 ASN 153 HA -0.24 0.31 1.18 -0.75 4.76 5.25 1j2gA1 ASN 153 HB2 -0.16 -0.03 0.02 -0.04 2.88 2.67 1j2gA1 ASN 153 HB3 -0.05 -0.12 0.13 -0.04 2.79 2.70 1j2gA1 ASN 153 HD21 0.00 -0.00 -0.11 -0.04 7.03 6.88 1j2gA1 ASN 153 HD22 -0.02 -0.09 -0.23 -0.04 7.74 7.36 1j2gA1 MET 154 H -0.11 0.75 0.41 -0.55 8.47 8.97 1j2gA1 MET 154 HA -0.03 0.17 1.07 -0.75 4.52 4.97 1j2gA1 MET 154 HB2 -0.07 -0.07 -0.11 -0.04 2.15 1.86 1j2gA1 MET 154 HB3 -0.06 0.02 -0.00 -0.04 2.03 1.94 1j2gA1 MET 154 HG2 -0.02 0.10 -0.14 -0.04 2.63 2.53 1j2gA1 MET 154 HG3 -0.01 -0.05 -0.26 -0.04 2.56 2.19 1j2gA1 MET 154 HE3 -0.03 -0.00 -0.07 -0.04 2.10 1.96 1j2gA1 VAL 155 H -0.01 0.50 0.36 -0.55 8.24 8.54 1j2gA1 VAL 155 HA 0.00 0.27 1.07 -0.75 4.13 4.72 1j2gA1 VAL 155 HB 0.00 -0.02 0.08 -0.04 2.12 2.15 1j2gA1 VAL 155 HG13 0.01 0.00 -0.16 -0.04 0.97 0.78 1j2gA1 VAL 155 HG23 0.01 -0.02 -0.15 -0.04 0.95 0.75 1j2gA1 ARG 156 H 0.01 0.75 0.35 -0.55 8.46 9.01 1j2gA1 ARG 156 HA 0.00 0.22 0.98 -0.75 4.34 4.79 1j2gA1 ARG 156 HB2 0.00 -0.01 0.03 -0.04 1.90 1.88 1j2gA1 ARG 156 HB3 0.01 0.03 0.31 -0.04 1.80 2.10 1j2gA1 ARG 156 HG2 0.01 0.02 -0.17 -0.04 1.67 1.49 1j2gA1 ARG 156 HG3 0.00 -0.03 -0.08 -0.04 1.67 1.53 1j2gA1 ARG 156 HD2 0.00 0.20 0.06 -0.04 3.22 3.44 1j2gA1 ARG 156 HD3 0.01 -0.08 0.01 -0.04 3.22 3.11 1j2gA1 ASN 157 H 0.01 0.38 0.13 -0.55 8.53 8.50 1j2gA1 ASN 157 HA 0.01 0.08 0.46 -0.75 4.76 4.55 1j2gA1 ASN 157 HB2 0.01 -0.02 0.04 -0.04 2.88 2.86 1j2gA1 ASN 157 HB3 0.01 -0.12 0.14 -0.04 2.79 2.77 1j2gA1 ASN 157 HD21 0.01 0.02 -0.07 -0.04 7.03 6.95 1j2gA1 ASN 157 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.62 1j2gA1 GLU 158 H 0.01 0.11 0.17 -0.55 8.60 8.34 1j2gA1 GLU 158 HA 0.01 0.16 0.52 -0.75 4.29 4.22 1j2gA1 GLU 158 HB2 0.00 -0.05 0.13 -0.04 2.09 2.13 1j2gA1 GLU 158 HB3 0.00 0.05 0.06 -0.04 1.99 2.06 1j2gA1 GLU 158 HG2 0.00 0.05 0.09 -0.04 2.34 2.44 1j2gA1 GLU 158 HG3 0.00 -0.03 0.12 -0.04 2.34 2.39 1j2gA1 ASP 159 H 0.01 0.02 -0.14 -0.55 8.40 7.74 1j2gA1 ASP 159 HA 0.00 0.17 0.42 -0.75 4.63 4.47 1j2gA1 ASP 159 HB2 0.00 0.06 0.15 -0.04 2.71 2.88 1j2gA1 ASP 159 HB3 0.00 -0.00 0.07 -0.04 2.70 2.73 1j2gA1 ASN 160 H 0.01 0.36 -0.86 -0.55 8.53 7.49 1j2gA1 ASN 160 HA 0.00 0.14 0.21 -0.75 4.76 4.36 1j2gA1 ASN 160 HB2 0.00 -0.02 -0.25 -0.04 2.88 2.57 1j2gA1 ASN 160 HB3 0.00 0.02 0.10 -0.04 2.79 2.88 1j2gA1 ASN 160 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 1j2gA1 ASN 160 HD22 0.00 -0.03 0.00 -0.04 7.74 7.67 1j2gA1 THR 161 H 0.01 -0.07 -0.40 -0.55 8.28 7.27 1j2gA1 THR 161 HA 0.01 0.21 0.80 -0.75 4.39 4.65 1j2gA1 THR 161 HB 0.01 0.01 0.06 -0.04 4.32 4.36 1j2gA1 THR 161 HG23 0.01 0.04 -0.08 -0.04 1.22 1.15 1j2gA1 LEU 162 H 0.01 0.16 0.15 -0.55 8.37 8.14 1j2gA1 LEU 162 HA 0.00 0.35 1.13 -0.75 4.35 5.09 1j2gA1 LEU 162 HB2 0.01 -0.06 0.10 -0.04 1.64 1.65 1j2gA1 LEU 162 HB3 0.00 0.01 -0.03 -0.04 1.64 1.58 1j2gA1 LEU 162 HG 0.00 -0.03 -0.08 -0.04 1.64 1.49 1j2gA1 LEU 162 HD13 -0.00 -0.00 -0.04 -0.04 0.93 0.84 1j2gA1 LEU 162 HD23 -0.00 0.05 -0.25 -0.04 0.89 0.64 1j2gA1 ASN 163 H 0.01 0.59 0.31 -0.55 8.53 8.89 1j2gA1 ASN 163 HA 0.02 0.14 0.97 -0.75 4.76 5.14 1j2gA1 ASN 163 HB2 0.01 -0.02 0.02 -0.04 2.88 2.85 1j2gA1 ASN 163 HB3 0.01 0.08 -0.11 -0.04 2.79 2.73 1j2gA1 ASN 163 HD21 0.02 -0.01 -0.06 -0.04 7.03 6.94 1j2gA1 ASN 163 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 1j2gA1 ILE 164 H 0.03 0.15 0.16 -0.55 8.25 8.04 1j2gA1 ILE 164 HA -0.00 0.20 0.99 -0.75 4.18 4.62 1j2gA1 ILE 164 HB 0.05 -0.04 0.18 -0.04 1.89 2.05 1j2gA1 ILE 164 HG12 0.04 0.04 0.00 -0.04 1.49 1.53 1j2gA1 ILE 164 HG13 0.05 -0.03 0.00 -0.04 1.21 1.20 1j2gA1 ILE 164 HG23 0.02 0.01 -0.13 -0.04 0.93 0.79 1j2gA1 ILE 164 HD13 0.23 -0.01 -0.01 -0.04 0.88 1.05 1j2gA1 THR 165 H -0.01 0.44 0.30 -0.55 8.28 8.46 1j2gA1 THR 165 HA 0.01 0.16 0.73 -0.75 4.39 4.54 1j2gA1 THR 165 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 1j2gA1 THR 165 HG23 0.01 0.02 -0.08 -0.04 1.22 1.13 1j2gA1 GLU 166 H -0.01 0.27 0.15 -0.55 8.60 8.46 1j2gA1 GLU 166 HA 0.04 0.11 0.48 -0.75 4.29 4.16 1j2gA1 GLU 166 HB2 0.07 0.13 -0.18 -0.04 2.09 2.06 1j2gA1 GLU 166 HB3 0.15 -0.09 -0.01 -0.04 1.99 2.00 1j2gA1 GLU 166 HG2 0.19 -0.01 -0.18 -0.04 2.34 2.30 1j2gA1 GLU 166 HG3 0.06 0.05 0.08 -0.04 2.34 2.49 1j2gA1 GLN 167 H 0.06 0.32 0.20 -0.55 8.47 8.51 1j2gA1 GLN 167 HA 0.03 0.33 0.93 -0.75 4.36 4.90 1j2gA1 GLN 167 HB2 0.03 -0.01 -0.07 -0.04 2.15 2.06 1j2gA1 GLN 167 HB3 0.05 -0.05 0.10 -0.04 2.02 2.08 1j2gA1 GLN 167 HG2 0.05 0.18 0.25 -0.04 2.40 2.83 1j2gA1 GLN 167 HG3 0.05 -0.03 0.06 -0.04 2.39 2.43 1j2gA1 GLN 167 HE21 0.15 -0.03 -0.05 -0.04 6.97 7.00 1j2gA1 GLN 167 HE22 0.08 0.02 -0.02 -0.04 7.69 7.73 1j2gA1 GLN 168 H 0.08 0.52 0.31 -0.55 8.47 8.83 1j2gA1 GLN 168 HA -0.06 0.17 0.77 -0.75 4.36 4.48 1j2gA1 GLN 168 HB2 0.02 0.05 -0.31 -0.04 2.15 1.86 1j2gA1 GLN 168 HB3 0.03 -0.06 -0.03 -0.04 2.02 1.92 1j2gA1 GLN 168 HG2 -0.20 0.07 -0.17 -0.04 2.40 2.05 1j2gA1 GLN 168 HG3 -0.13 0.02 -0.12 -0.04 2.39 2.12 1j2gA1 GLN 168 HE21 -0.18 -0.01 -0.13 -0.04 6.97 6.61 1j2gA1 GLN 168 HE22 -0.08 -0.01 -0.20 -0.04 7.69 7.36 1j2gA1 SER 169 H -0.44 0.59 0.40 -0.55 8.46 8.46 1j2gA1 SER 169 HA -0.29 0.14 1.08 -0.75 4.49 4.66 1j2gA1 SER 169 HB2 -1.05 0.04 0.18 -0.04 3.95 3.07 1j2gA1 SER 169 HB3 -0.38 0.02 0.29 -0.04 3.93 3.82 1j2gA1 GLY 170 H -0.55 0.49 0.42 -0.55 8.43 8.24 1j2gA1 GLY 170 HA2 -1.34 0.21 0.92 -0.51 4.01 3.29 1j2gA1 GLY 170 HA3 -0.48 0.03 0.32 -0.51 4.01 3.37 1j2gA1 LEU 171 H -0.14 0.78 0.43 -0.55 8.37 8.90 1j2gA1 LEU 171 HA -0.05 0.13 0.87 -0.75 4.35 4.55 1j2gA1 LEU 171 HB2 0.28 -0.05 0.00 -0.04 1.64 1.83 1j2gA1 LEU 171 HB3 0.16 -0.01 0.15 -0.04 1.64 1.89 1j2gA1 LEU 171 HG -0.04 0.05 -0.28 -0.04 1.64 1.32 1j2gA1 LEU 171 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.73 1j2gA1 LEU 171 HD23 0.02 0.01 -0.10 -0.04 0.89 0.78 1j2gA1 ALA 172 H -0.38 0.61 0.35 -0.55 8.40 8.43 1j2gA1 ALA 172 HA -0.23 0.16 1.13 -0.75 4.34 4.64 1j2gA1 ALA 172 HB3 -0.66 0.02 -0.02 -0.04 1.41 0.71 1j2gA1 GLY 173 H -0.18 0.16 0.17 -0.55 8.43 8.04 1j2gA1 GLY 173 HA2 -0.13 0.03 0.27 -0.51 4.01 3.67 1j2gA1 GLY 173 HA3 -0.10 0.16 0.32 -0.51 4.01 3.88 1j2gA1 LEU 174 H -0.09 0.39 -0.02 -0.55 8.37 8.11 1j2gA1 LEU 174 HA -0.03 0.08 0.79 -0.75 4.35 4.44 1j2gA1 LEU 174 HB2 -0.02 -0.03 -0.01 -0.04 1.64 1.53 1j2gA1 LEU 174 HB3 -0.00 0.02 0.17 -0.04 1.64 1.79 1j2gA1 LEU 174 HG 0.05 0.02 -0.24 -0.04 1.64 1.43 1j2gA1 LEU 174 HD13 0.03 -0.00 -0.01 -0.04 0.93 0.91 1j2gA1 LEU 174 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1j2gA1 GLN 175 H -0.01 0.22 0.14 -0.55 8.47 8.28 1j2gA1 GLN 175 HA 0.08 0.27 1.05 -0.75 4.36 5.01 1j2gA1 GLN 175 HB2 0.00 -0.01 0.14 -0.04 2.15 2.25 1j2gA1 GLN 175 HB3 0.14 0.03 -0.06 -0.04 2.02 2.09 1j2gA1 GLN 175 HG2 -1.13 -0.02 -0.20 -0.04 2.40 1.01 1j2gA1 GLN 175 HG3 -0.35 0.03 -0.33 -0.04 2.39 1.71 1j2gA1 GLN 175 HE21 -0.39 0.02 -0.04 -0.04 6.97 6.51 1j2gA1 GLN 175 HE22 -0.75 -0.05 -0.08 -0.04 7.69 6.77 1j2gA1 LEU 176 H 0.31 0.66 0.24 -0.55 8.37 9.03 1j2gA1 LEU 176 HA 0.13 0.15 0.92 -0.75 4.35 4.80 1j2gA1 LEU 176 HB2 0.32 -0.00 0.05 -0.04 1.64 1.96 1j2gA1 LEU 176 HB3 0.33 0.05 -0.11 -0.04 1.64 1.87 1j2gA1 LEU 176 HG 0.13 -0.08 -0.39 -0.04 1.64 1.26 1j2gA1 LEU 176 HD13 0.17 0.00 -0.17 -0.04 0.93 0.89 1j2gA1 LEU 176 HD23 0.10 0.04 -0.12 -0.04 0.89 0.87 1j2gA1 ILE 177 H -0.07 0.21 0.15 -0.55 8.25 7.99 1j2gA1 ILE 177 HA -0.03 0.36 1.12 -0.75 4.18 4.88 1j2gA1 ILE 177 HB -1.13 -0.03 -0.09 -0.04 1.89 0.60 1j2gA1 ILE 177 HG12 -0.34 -0.05 -0.73 -0.04 1.49 0.33 1j2gA1 ILE 177 HG13 -0.54 0.13 -0.44 -0.04 1.21 0.32 1j2gA1 ILE 177 HG23 -0.32 -0.01 0.01 -0.04 0.93 0.57 1j2gA1 ILE 177 HD13 -0.92 -0.01 -0.17 -0.04 0.88 -0.27 1j2gA1 LYS 178 H -0.23 0.62 0.13 -0.55 8.42 8.39 1j2gA1 LYS 178 HA -0.35 0.09 0.87 -0.75 4.32 4.18 1j2gA1 LYS 178 HB2 -1.67 -0.04 -0.03 -0.04 1.87 0.08 1j2gA1 LYS 178 HB3 -0.64 -0.03 0.13 -0.04 1.79 1.20 1j2gA1 LYS 178 HG2 -0.28 -0.06 -0.07 -0.04 1.46 1.01 1j2gA1 LYS 178 HG3 -0.42 -0.05 0.02 -0.04 1.46 0.96 1j2gA1 LYS 178 HD2 -0.56 -0.04 -0.02 -0.04 1.69 1.03 1j2gA1 LYS 178 HD3 -0.18 -0.02 -0.03 -0.04 1.68 1.41 1j2gA1 LYS 178 HE2 -0.19 -0.07 0.13 -0.04 2.99 2.81 1j2gA1 LYS 178 HE3 -0.25 -0.12 0.14 -0.04 2.99 2.72 1j2gA1 VAL 179 H -0.15 0.16 0.07 -0.55 8.24 7.77 1j2gA1 VAL 179 HA -0.12 0.02 0.14 -0.75 4.13 3.42 1j2gA1 VAL 179 HB 0.02 0.00 0.05 -0.04 2.12 2.15 1j2gA1 VAL 179 HG13 -0.03 0.01 0.01 -0.04 0.97 0.92 1j2gA1 VAL 179 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.84 1j2gA1 SER 180 H -0.11 0.20 -0.22 -0.55 8.46 7.79 1j2gA1 SER 180 HA -0.01 0.18 0.43 -0.75 4.49 4.34 1j2gA1 SER 180 HB2 0.00 -0.09 0.08 -0.04 3.95 3.91 1j2gA1 SER 180 HB3 0.01 0.11 -0.29 -0.04 3.93 3.72 1j2gA1 GLY 181 H -0.00 0.11 0.14 -0.55 8.43 8.13 1j2gA1 GLY 181 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 1j2gA1 GLY 181 HA3 -0.04 0.16 0.63 -0.51 4.01 4.26 1j2gA1 ASN 182 H 0.02 0.10 0.02 -0.55 8.53 8.13 1j2gA1 ASN 182 HA 0.08 0.25 0.89 -0.75 4.76 5.22 1j2gA1 ASN 182 HB2 0.05 0.14 -0.02 -0.04 2.88 3.00 1j2gA1 ASN 182 HB3 0.09 -0.08 -0.11 -0.04 2.79 2.65 1j2gA1 ASN 182 HD21 -0.10 0.06 -0.13 -0.04 7.03 6.81 1j2gA1 ASN 182 HD22 -0.02 0.41 -0.04 -0.04 7.74 8.05 1j2gA1 SER 183 H 0.08 0.77 0.19 -0.55 8.46 8.96 1j2gA1 SER 183 HA 0.10 0.15 0.79 -0.75 4.49 4.77 1j2gA1 SER 183 HB2 0.05 -0.05 0.15 -0.04 3.95 4.06 1j2gA1 SER 183 HB3 0.04 0.07 -0.13 -0.04 3.93 3.87 1j2gA1 PHE 184 H 0.19 0.61 0.16 -0.55 8.34 8.74 1j2gA1 PHE 184 HA 0.06 0.27 0.49 -0.75 4.62 4.69 1j2gA1 PHE 184 HB2 0.02 -0.01 -0.04 -0.04 3.15 3.09 1j2gA1 PHE 184 HB3 0.08 -0.00 0.18 -0.04 3.06 3.28 1j2gA1 PHE 184 HD2 -0.09 0.13 0.11 -0.04 7.28 7.39 1j2gA1 PHE 184 HE2 -0.51 -0.02 0.01 -0.04 7.38 6.82 1j2gA1 PHE 184 HZ -0.19 -0.02 -0.01 -0.04 7.32 7.06 1j2gA1 VAL 185 H -0.10 0.33 0.13 -0.55 8.24 8.05 1j2gA1 VAL 185 HA -0.23 0.12 0.91 -0.75 4.13 4.18 1j2gA1 VAL 185 HB -0.15 -0.01 0.06 -0.04 2.12 1.98 1j2gA1 VAL 185 HG13 -0.02 -0.01 -0.26 -0.04 0.97 0.64 1j2gA1 VAL 185 HG23 -0.08 0.02 -0.10 -0.04 0.95 0.75 1j2gA1 GLY 186 H -0.45 0.16 0.16 -0.55 8.43 7.75 1j2gA1 GLY 186 HA2 -0.25 0.04 0.31 -0.51 4.01 3.60 1j2gA1 GLY 186 HA3 -0.18 0.10 0.37 -0.51 4.01 3.78 1j2gA1 PHE 187 H -0.85 -0.02 -0.29 -0.55 8.34 6.63 1j2gA1 PHE 187 HA -0.15 0.12 0.48 -0.75 4.62 4.32 1j2gA1 PHE 187 HB2 -0.08 -0.03 0.05 -0.04 3.15 3.04 1j2gA1 PHE 187 HB3 -0.44 0.01 -0.04 -0.04 3.06 2.55 1j2gA1 PHE 187 HD2 -0.68 0.07 -0.32 -0.04 7.28 6.32 1j2gA1 PHE 187 HE2 -0.08 0.17 -0.07 -0.04 7.38 7.36 1j2gA1 PHE 187 HZ 0.03 0.19 -0.50 -0.04 7.32 7.00 1j2gA1 ILE 188 H 0.16 0.07 0.12 -0.55 8.25 8.04 1j2gA1 ILE 188 HA 0.00 0.05 0.28 -0.75 4.18 3.76 1j2gA1 ILE 188 HB 0.09 -0.03 0.12 -0.04 1.89 2.03 1j2gA1 ILE 188 HG12 0.02 0.05 0.03 -0.04 1.49 1.54 1j2gA1 ILE 188 HG13 0.04 -0.02 0.09 -0.04 1.21 1.28 1j2gA1 ILE 188 HG23 0.05 -0.01 -0.24 -0.04 0.93 0.69 1j2gA1 ILE 188 HD13 0.03 0.00 0.01 -0.04 0.88 0.88 1j2gA1 ARG 189 H -0.02 0.18 0.16 -0.55 8.46 8.24 1j2gA1 ARG 189 HA 0.06 0.13 0.87 -0.75 4.34 4.64 1j2gA1 ARG 189 HB2 -0.05 -0.04 0.19 -0.04 1.90 1.96 1j2gA1 ARG 189 HB3 -0.03 0.04 0.02 -0.04 1.80 1.79 1j2gA1 ARG 189 HG2 -0.19 0.12 -0.21 -0.04 1.67 1.36 1j2gA1 ARG 189 HG3 -0.16 -0.02 0.01 -0.04 1.67 1.45 1j2gA1 ARG 189 HD2 -0.12 -0.04 -0.01 -0.04 3.22 3.01 1j2gA1 ARG 189 HD3 -0.05 0.04 -0.04 -0.04 3.22 3.13 1j2gA1 ASP 190 H 0.05 0.18 0.12 -0.55 8.40 8.21 1j2gA1 ASP 190 HA -0.01 0.21 0.58 -0.75 4.63 4.66 1j2gA1 ASP 190 HB2 0.00 -0.04 0.19 -0.04 2.71 2.82 1j2gA1 ASP 190 HB3 0.03 0.12 -0.25 -0.04 2.70 2.56 1j2gA1 GLU 191 H -0.10 0.17 0.15 -0.55 8.60 8.27 1j2gA1 GLU 191 HA -0.13 0.14 0.33 -0.75 4.29 3.87 1j2gA1 GLU 191 HB2 -0.31 0.05 0.12 -0.04 2.09 1.92 1j2gA1 GLU 191 HB3 -0.19 0.00 0.14 -0.04 1.99 1.90 1j2gA1 GLU 191 HG2 -0.42 -0.09 0.07 -0.04 2.34 1.86 1j2gA1 GLU 191 HG3 -1.59 0.05 -0.20 -0.04 2.34 0.57 1j2gA1 TYR 192 H -0.00 -0.04 -0.44 -0.55 8.29 7.25 1j2gA1 TYR 192 HA 0.01 0.25 0.78 -0.75 4.56 4.85 1j2gA1 TYR 192 HB2 0.01 -0.03 -0.03 -0.04 3.06 2.96 1j2gA1 TYR 192 HB3 0.00 0.03 0.11 -0.04 2.98 3.07 1j2gA1 TYR 192 HD2 0.00 0.01 -0.03 -0.04 7.15 7.10 1j2gA1 TYR 192 HE2 -0.00 0.01 -0.03 -0.04 6.85 6.79 1j2gA1 THR 193 H 0.06 0.48 -0.24 -0.55 8.28 8.03 1j2gA1 THR 193 HA 0.11 0.09 0.79 -0.75 4.39 4.63 1j2gA1 THR 193 HB 0.08 0.07 0.24 -0.04 4.32 4.67 1j2gA1 THR 193 HG23 0.23 0.01 -0.07 -0.04 1.22 1.35 1j2gA1 THR 194 H 0.08 0.10 0.20 -0.55 8.28 8.10 1j2gA1 THR 194 HA 0.06 0.20 0.69 -0.75 4.39 4.59 1j2gA1 THR 194 HB 0.04 0.00 0.09 -0.04 4.32 4.42 1j2gA1 THR 194 HG23 0.04 0.01 -0.15 -0.04 1.22 1.08 1j2gA1 LEU 195 H 0.11 -0.05 0.12 -0.55 8.37 8.00 1j2gA1 LEU 195 HA 0.09 0.13 0.44 -0.75 4.35 4.26 1j2gA1 LEU 195 HB2 0.00 -0.04 0.11 -0.04 1.64 1.67 1j2gA1 LEU 195 HB3 0.04 -0.07 0.13 -0.04 1.64 1.70 1j2gA1 LEU 195 HG 0.20 0.26 -0.30 -0.04 1.64 1.76 1j2gA1 LEU 195 HD13 0.04 -0.00 0.01 -0.04 0.93 0.94 1j2gA1 LEU 195 HD23 -0.33 -0.04 -0.03 -0.04 0.89 0.45 1j2gA1 PRO 196 HA 0.11 0.00 0.55 -0.51 4.44 4.59 1j2gA1 PRO 196 HB2 0.10 0.06 -0.05 -0.04 2.28 2.35 1j2gA1 PRO 196 HB3 0.07 -0.00 0.12 -0.04 2.02 2.16 1j2gA1 PRO 196 HG2 0.08 0.01 0.09 -0.04 2.03 2.17 1j2gA1 PRO 196 HG3 0.07 0.06 0.12 -0.04 2.03 2.23 1j2gA1 PRO 196 HD2 0.10 0.03 0.22 -0.04 3.68 3.99 1j2gA1 PRO 196 HD3 0.08 0.35 0.38 -0.04 3.65 4.42 1j2gA1 GLU 197 H 0.03 0.06 0.17 -0.55 8.60 8.32 1j2gA1 GLU 197 HA 0.22 0.20 0.73 -0.75 4.29 4.69 1j2gA1 GLU 197 HB2 -0.06 -0.01 0.14 -0.04 2.09 2.12 1j2gA1 GLU 197 HB3 -0.06 -0.02 0.02 -0.04 1.99 1.89 1j2gA1 GLU 197 HG2 -0.57 -0.02 0.17 -0.04 2.34 1.88 1j2gA1 GLU 197 HG3 -0.38 0.07 0.10 -0.04 2.34 2.09 1j2gA1 ASP 198 H 0.16 0.46 0.17 -0.55 8.40 8.65 1j2gA1 ASP 198 HA 0.09 0.14 0.85 -0.75 4.63 4.95 1j2gA1 ASP 198 HB2 0.15 0.14 -0.14 -0.04 2.71 2.82 1j2gA1 ASP 198 HB3 0.15 -0.08 0.07 -0.04 2.70 2.79 1j2gA1 SER 199 H 0.05 0.23 0.08 -0.55 8.46 8.27 1j2gA1 SER 199 HA 0.04 0.08 0.65 -0.75 4.49 4.50 1j2gA1 SER 199 HB2 0.02 0.03 0.04 -0.04 3.95 4.00 1j2gA1 SER 199 HB3 0.02 0.03 0.09 -0.04 3.93 4.03 1j2gA1 ASN 200 H 0.07 -0.01 -0.32 -0.55 8.53 7.72 1j2gA1 ASN 200 HA 0.05 0.18 0.73 -0.75 4.76 4.97 1j2gA1 ASN 200 HB2 0.04 -0.01 -0.27 -0.04 2.88 2.59 1j2gA1 ASN 200 HB3 0.06 -0.00 0.14 -0.04 2.79 2.95 1j2gA1 ASN 200 HD21 0.03 -0.01 0.04 -0.04 7.03 7.04 1j2gA1 ASN 200 HD22 0.03 -0.01 0.01 -0.04 7.74 7.74 1j2gA1 ARG 201 H 0.06 0.58 0.07 -0.55 8.46 8.62 1j2gA1 ARG 201 HA 0.09 0.27 0.95 -0.75 4.34 4.89 1j2gA1 ARG 201 HB2 0.04 0.07 -0.07 -0.04 1.90 1.91 1j2gA1 ARG 201 HB3 0.09 -0.07 -0.10 -0.04 1.80 1.68 1j2gA1 ARG 201 HG2 0.07 0.07 -0.30 -0.04 1.67 1.47 1j2gA1 ARG 201 HG3 0.03 -0.07 -0.42 -0.04 1.67 1.17 1j2gA1 ARG 201 HD2 0.01 0.02 -0.20 -0.04 3.22 3.01 1j2gA1 ARG 201 HD3 0.10 0.02 -0.17 -0.04 3.22 3.12 1j2gA1 PRO 202 HA -0.14 0.38 0.61 -0.51 4.44 4.79 1j2gA1 PRO 202 HB2 -0.45 -0.09 0.05 -0.04 2.28 1.75 1j2gA1 PRO 202 HB3 -0.30 0.09 0.05 -0.04 2.02 1.82 1j2gA1 PRO 202 HG2 -0.42 -0.04 0.06 -0.04 2.03 1.59 1j2gA1 PRO 202 HG3 -1.23 0.04 0.02 -0.04 2.03 0.82 1j2gA1 PRO 202 HD2 -0.01 0.06 0.11 -0.04 3.68 3.80 1j2gA1 PRO 202 HD3 0.05 0.21 0.16 -0.04 3.65 4.03 1j2gA1 LEU 203 H -0.03 0.37 -0.10 -0.55 8.37 8.07 1j2gA1 LEU 203 HA -0.02 -0.06 0.24 -0.75 4.35 3.76 1j2gA1 LEU 203 HB2 0.10 0.02 -0.06 -0.04 1.64 1.66 1j2gA1 LEU 203 HB3 0.32 0.05 0.08 -0.04 1.64 2.05 1j2gA1 LEU 203 HG 0.17 0.01 -0.29 -0.04 1.64 1.49 1j2gA1 LEU 203 HD13 -0.04 -0.03 -0.09 -0.04 0.93 0.72 1j2gA1 LEU 203 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.73 1j2gA1 PHE 204 H -0.01 0.08 0.19 -0.55 8.34 8.06 1j2gA1 PHE 204 HA -0.10 0.30 1.03 -0.75 4.62 5.10 1j2gA1 PHE 204 HB2 -0.74 0.08 -0.05 -0.04 3.15 2.40 1j2gA1 PHE 204 HB3 -0.35 -0.10 -0.20 -0.04 3.06 2.37 1j2gA1 PHE 204 HD2 -0.29 0.19 -0.13 -0.04 7.28 7.01 1j2gA1 PHE 204 HE2 0.21 -0.05 -0.25 -0.04 7.38 7.25 1j2gA1 PHE 204 HZ 0.15 -0.01 -0.14 -0.04 7.32 7.27 1j2gA1 VAL 205 H 0.38 0.70 0.26 -0.55 8.24 9.04 1j2gA1 VAL 205 HA -0.04 0.32 1.26 -0.75 4.13 4.91 1j2gA1 VAL 205 HB -0.04 0.03 -0.00 -0.04 2.12 2.07 1j2gA1 VAL 205 HG13 -0.09 -0.03 -0.21 -0.04 0.97 0.61 1j2gA1 VAL 205 HG23 -0.03 0.02 -0.04 -0.04 0.95 0.86 1j2gA1 TYR 206 H 0.05 0.44 0.35 -0.55 8.29 8.58 1j2gA1 TYR 206 HA -0.05 0.26 0.99 -0.75 4.56 5.00 1j2gA1 TYR 206 HB2 -0.05 -0.07 0.10 -0.04 3.06 3.00 1j2gA1 TYR 206 HB3 -0.09 -0.02 -0.03 -0.04 2.98 2.80 1j2gA1 TYR 206 HD2 -0.27 -0.05 -0.31 -0.04 7.15 6.48 1j2gA1 TYR 206 HE2 -0.82 0.02 -0.13 -0.04 6.85 5.88 1j2gA1 LEU 207 H 0.04 0.52 0.29 -0.55 8.37 8.68 1j2gA1 LEU 207 HA 0.06 0.18 1.02 -0.75 4.35 4.85 1j2gA1 LEU 207 HB2 0.04 -0.02 0.09 -0.04 1.64 1.71 1j2gA1 LEU 207 HB3 0.08 -0.02 -0.10 -0.04 1.64 1.55 1j2gA1 LEU 207 HG 0.04 0.05 -0.42 -0.04 1.64 1.27 1j2gA1 LEU 207 HD13 0.02 -0.01 -0.13 -0.04 0.93 0.77 1j2gA1 LEU 207 HD23 0.03 0.02 -0.11 -0.04 0.89 0.79 1j2gA1 ASN 208 H 0.00 0.72 0.34 -0.55 8.53 9.04 1j2gA1 ASN 208 HA -0.08 0.22 0.95 -0.75 4.76 5.10 1j2gA1 ASN 208 HB2 -0.05 -0.04 0.12 -0.04 2.88 2.87 1j2gA1 ASN 208 HB3 -0.07 -0.03 0.26 -0.04 2.79 2.92 1j2gA1 ASN 208 HD21 -0.09 -0.00 -0.06 -0.04 7.03 6.84 1j2gA1 ASN 208 HD22 -0.07 -0.01 0.02 -0.04 7.74 7.64 1j2gA1 ILE 209 H -0.06 0.57 0.27 -0.55 8.25 8.48 1j2gA1 ILE 209 HA -0.34 0.31 1.12 -0.75 4.18 4.51 1j2gA1 ILE 209 HB 0.11 -0.08 0.09 -0.04 1.89 1.97 1j2gA1 ILE 209 HG12 -0.07 0.04 -0.15 -0.04 1.49 1.27 1j2gA1 ILE 209 HG13 0.00 -0.10 -0.32 -0.04 1.21 0.75 1j2gA1 ILE 209 HG23 -0.31 0.01 -0.12 -0.04 0.93 0.47 1j2gA1 ILE 209 HD13 0.08 -0.00 -0.12 -0.04 0.88 0.80 1j2gA1 LYS 210 H -0.18 0.83 0.39 -0.55 8.42 8.91 1j2gA1 LYS 210 HA -0.43 0.24 1.19 -0.75 4.32 4.56 1j2gA1 LYS 210 HB2 0.07 -0.05 0.04 -0.04 1.87 1.90 1j2gA1 LYS 210 HB3 -0.15 0.02 -0.04 -0.04 1.79 1.59 1j2gA1 LYS 210 HG2 -0.23 0.02 -0.17 -0.04 1.46 1.04 1j2gA1 LYS 210 HG3 -0.15 -0.05 -0.52 -0.04 1.46 0.70 1j2gA1 LYS 210 HD2 0.13 -0.00 -0.18 -0.04 1.69 1.60 1j2gA1 LYS 210 HD3 -0.06 -0.00 -0.16 -0.04 1.68 1.41 1j2gA1 LYS 210 HE2 -0.11 -0.02 -0.19 -0.04 2.99 2.63 1j2gA1 LYS 210 HE3 -0.04 -0.00 -0.16 -0.04 2.99 2.74 1j2gA1 TRP 211 H -0.79 0.61 0.35 -0.55 7.97 7.59 1j2gA1 TRP 211 HA -0.11 0.23 1.14 -0.75 4.62 5.13 1j2gA1 TRP 211 HB2 -0.24 0.12 0.07 -0.04 3.23 3.14 1j2gA1 TRP 211 HB3 -0.18 0.00 -0.05 -0.04 3.23 2.96 1j2gA1 TRP 211 HD1 -0.59 0.00 -0.20 -0.04 7.22 6.39 1j2gA1 TRP 211 HE1 -0.23 0.07 -0.01 -0.04 10.20 9.99 1j2gA1 TRP 211 HE3 -0.19 -0.02 -0.37 -0.04 7.59 6.96 1j2gA1 TRP 211 HZ2 -0.17 -0.02 -0.09 -0.04 7.44 7.12 1j2gA1 TRP 211 HZ3 -0.15 0.04 -0.14 -0.04 7.13 6.83 1j2gA1 TRP 211 HH2 -0.13 -0.03 -0.25 -0.04 7.19 6.75 1j2gA1 LYS 212 H 0.06 0.41 0.30 -0.55 8.42 8.64 1j2gA1 LYS 212 HA 0.05 0.13 0.96 -0.75 4.32 4.71 1j2gA1 LYS 212 HB2 0.03 -0.11 0.12 -0.04 1.87 1.87 1j2gA1 LYS 212 HB3 0.05 0.12 0.10 -0.04 1.79 2.02 1j2gA1 LYS 212 HG2 -0.01 0.11 0.09 -0.04 1.46 1.61 1j2gA1 LYS 212 HG3 -0.01 -0.06 -0.06 -0.04 1.46 1.28 1j2gA1 LYS 212 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 1j2gA1 LYS 212 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 1j2gA1 LYS 212 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 1j2gA1 LYS 212 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1j2gA1 TYR 213 H 0.28 0.14 0.10 -0.55 8.29 8.27 1j2gA1 TYR 213 HA 0.05 0.20 0.87 -0.75 4.56 4.93 1j2gA1 TYR 213 HB2 -0.01 -0.08 -0.09 -0.04 3.06 2.84 1j2gA1 TYR 213 HB3 -0.00 0.06 -0.12 -0.04 2.98 2.88 1j2gA1 TYR 213 HD2 0.03 0.01 -0.02 -0.04 7.15 7.13 1j2gA1 TYR 213 HE2 0.06 0.15 0.00 -0.04 6.85 7.02 1j2gA1 LYS 214 H 0.10 0.67 0.31 -0.55 8.42 8.94 1j2gA1 LYS 214 HA 0.05 0.04 0.54 -0.75 4.32 4.20 1j2gA1 LYS 214 HB2 0.06 0.01 0.12 -0.04 1.87 2.02 1j2gA1 LYS 214 HB3 0.04 -0.03 0.01 -0.04 1.79 1.77 1j2gA1 LYS 214 HG2 0.03 -0.09 -0.08 -0.04 1.46 1.29 1j2gA1 LYS 214 HG3 0.04 0.05 -0.51 -0.04 1.46 0.99 1j2gA1 LYS 214 HD2 0.04 0.01 -0.01 -0.04 1.69 1.68 1j2gA1 LYS 214 HD3 0.03 -0.09 -0.01 -0.04 1.68 1.56 1j2gA1 LYS 214 HE2 0.02 -0.13 -0.01 -0.04 2.99 2.83 1j2gA1 LYS 214 HE3 0.02 0.33 -0.10 -0.04 2.99 3.20 1j2gA1 ASN 215 H 0.11 0.21 -0.04 -0.55 8.53 8.27 1j2gA1 ASN 215 HA 0.01 0.23 0.97 -0.75 4.76 5.21 1j2gA1 ASN 215 HB2 0.01 -0.05 0.14 -0.04 2.88 2.94 1j2gA1 ASN 215 HB3 -0.01 -0.02 0.07 -0.04 2.79 2.79 1j2gA1 ASN 215 HD21 0.03 0.05 -0.15 -0.04 7.03 6.91 1j2gA1 ASN 215 HD22 0.02 0.20 -0.26 -0.04 7.74 7.67 1j2gA1 THR 216 H -0.04 0.29 0.07 -0.55 8.28 8.05 1j2gA1 THR 216 HA -0.17 0.05 0.32 -0.75 4.39 3.84 1j2gA1 THR 216 HB -0.10 0.01 0.06 -0.04 4.32 4.25 1j2gA1 THR 216 HG23 -0.13 -0.00 -0.03 -0.04 1.22 1.02 1j2gA1 GLU 217 H -0.19 0.12 -0.29 -0.55 8.60 7.70 1j2gA1 GLU 217 HA -0.65 0.07 0.35 -0.75 4.29 3.30 1j2gA1 GLU 217 HB2 -0.09 0.03 0.00 -0.04 2.09 1.99 1j2gA1 GLU 217 HB3 -0.05 0.02 0.02 -0.04 1.99 1.94 1j2gA1 GLU 217 HG2 0.04 0.04 0.03 -0.04 2.34 2.40 1j2gA1 GLU 217 HG3 -0.05 -0.08 0.04 -0.04 2.34 2.21 1j2gA1 ASP 218 H -0.25 0.40 -0.29 -0.55 8.40 7.70 1j2gA1 ASP 218 HA -0.10 0.03 0.34 -0.75 4.63 4.14 1j2gA1 ASP 218 HB2 -0.14 0.12 0.11 -0.04 2.71 2.76 1j2gA1 ASP 218 HB3 0.05 0.20 0.02 -0.04 2.70 2.93 1j2gA1 SER 219 H -0.77 0.38 -0.32 -0.55 8.46 7.20 1j2gA1 SER 219 HA -0.50 0.09 0.47 -0.75 4.49 3.80 1j2gA1 SER 219 HB2 -0.10 -0.07 0.11 -0.04 3.95 3.84 1j2gA1 SER 219 HB3 -0.87 -0.02 0.09 -0.04 3.93 3.09 1j2gA1 PHE 220 H -0.30 0.38 -0.36 -0.55 8.34 7.51 1j2gA1 PHE 220 HA 0.03 -0.03 0.18 -0.75 4.62 4.06 1j2gA1 PHE 220 HB2 -0.00 0.04 0.05 -0.04 3.15 3.19 1j2gA1 PHE 220 HB3 0.03 -0.03 0.07 -0.04 3.06 3.09 1j2gA1 PHE 220 HD2 0.01 -0.03 -0.21 -0.04 7.28 7.00 1j2gA1 PHE 220 HE2 -0.01 0.00 -0.06 -0.04 7.38 7.28 1j2gA1 PHE 220 HZ -0.01 -0.02 -0.07 -0.04 7.32 7.18 1j2gA1 GLY 221 H 0.07 0.28 -0.39 -0.55 8.43 7.84 1j2gA1 GLY 221 HA2 -0.09 0.10 0.06 -0.51 4.01 3.57 1j2gA1 GLY 221 HA3 -0.22 0.07 0.37 -0.51 4.01 3.72 1j2gA1 THR 222 H 0.11 0.01 -0.43 -0.55 8.28 7.41 1j2gA1 THR 222 HA 0.02 0.11 0.33 -0.75 4.39 4.09 1j2gA1 THR 222 HB 0.07 -0.07 0.03 -0.04 4.32 4.31 1j2gA1 THR 222 HG23 0.03 0.02 -0.04 -0.04 1.22 1.19 1j2gA1 ASN 223 H 0.04 0.04 -0.15 -0.55 8.53 7.92 1j2gA1 ASN 223 HA 0.03 0.29 0.80 -0.75 4.76 5.13 1j2gA1 ASN 223 HB2 0.03 0.03 0.03 -0.04 2.88 2.94 1j2gA1 ASN 223 HB3 0.04 -0.06 0.12 -0.04 2.79 2.86 1j2gA1 ASN 223 HD21 0.04 0.05 -0.02 -0.04 7.03 7.05 1j2gA1 ASN 223 HD22 0.04 -0.01 -0.01 -0.04 7.74 7.71 1j2gA1 PRO 224 HA 0.12 -0.02 0.26 -0.51 4.44 4.29 1j2gA1 PRO 224 HB2 0.07 0.15 -0.21 -0.04 2.28 2.25 1j2gA1 PRO 224 HB3 0.07 -0.01 -0.06 -0.04 2.02 1.98 1j2gA1 PRO 224 HG2 0.02 0.06 0.14 -0.04 2.03 2.20 1j2gA1 PRO 224 HG3 0.01 0.12 0.09 -0.04 2.03 2.22 1j2gA1 PRO 224 HD2 0.03 0.02 0.18 -0.04 3.68 3.87 1j2gA1 PRO 224 HD3 0.02 0.45 0.05 -0.04 3.65 4.14 1j2gA1 GLU 225 H 0.07 0.07 -0.29 -0.55 8.60 7.91 1j2gA1 GLU 225 HA 0.10 0.13 0.50 -0.75 4.29 4.27 1j2gA1 GLU 225 HB2 0.07 0.02 0.13 -0.04 2.09 2.27 1j2gA1 GLU 225 HB3 0.06 0.02 0.11 -0.04 1.99 2.14 1j2gA1 GLU 225 HG2 0.06 -0.09 -0.07 -0.04 2.34 2.20 1j2gA1 GLU 225 HG3 0.07 0.02 -0.20 -0.04 2.34 2.18 1j2gA1 ASN 226 H 0.12 0.34 -0.37 -0.55 8.53 8.07 1j2gA1 ASN 226 HA 0.13 0.21 0.79 -0.75 4.76 5.14 1j2gA1 ASN 226 HB2 0.08 0.05 0.06 -0.04 2.88 3.04 1j2gA1 ASN 226 HB3 0.11 -0.08 0.15 -0.04 2.79 2.93 1j2gA1 ASN 226 HD21 0.05 0.01 -0.04 -0.04 7.03 7.00 1j2gA1 ASN 226 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.70 1j2gA1 TYR 227 H 0.24 0.37 -0.29 -0.55 8.29 8.05 1j2gA1 TYR 227 HA 0.16 0.12 0.55 -0.75 4.56 4.63 1j2gA1 TYR 227 HB2 0.09 -0.06 -0.01 -0.04 3.06 3.04 1j2gA1 TYR 227 HB3 0.11 0.14 0.07 -0.04 2.98 3.26 1j2gA1 TYR 227 HD2 0.13 0.06 -0.14 -0.04 7.15 7.15 1j2gA1 TYR 227 HE2 0.19 -0.02 -0.02 -0.04 6.85 6.96 1j2gA1 VAL 228 H -0.25 0.15 0.10 -0.55 8.24 7.68 1j2gA1 VAL 228 HA -0.78 0.18 0.70 -0.75 4.13 3.48 1j2gA1 VAL 228 HB -0.57 -0.07 0.08 -0.04 2.12 1.52 1j2gA1 VAL 228 HG13 -1.50 -0.00 -0.21 -0.04 0.97 -0.78 1j2gA1 VAL 228 HG23 -0.83 0.06 -0.15 -0.04 0.95 -0.01 1j2gA1 ALA 229 H -0.38 0.26 0.09 -0.55 8.40 7.83 1j2gA1 ALA 229 HA -0.24 0.13 0.65 -0.75 4.34 4.12 1j2gA1 ALA 229 HB3 -0.41 0.02 0.02 -0.04 1.41 0.99 1j2gA1 ALA 230 H 0.02 0.21 0.22 -0.55 8.40 8.31 1j2gA1 ALA 230 HA 0.00 0.12 0.45 -0.75 4.34 4.16 1j2gA1 ALA 230 HB3 0.18 0.04 0.18 -0.04 1.41 1.78 1j2gA1 GLU 231 H -0.33 0.10 -0.17 -0.55 8.60 7.66 1j2gA1 GLU 231 HA -0.09 0.12 0.42 -0.75 4.29 3.98 1j2gA1 GLU 231 HB2 -0.93 -0.02 0.02 -0.04 2.09 1.13 1j2gA1 GLU 231 HB3 -0.10 0.06 0.02 -0.04 1.99 1.92 1j2gA1 GLU 231 HG2 0.06 0.08 0.05 -0.04 2.34 2.48 1j2gA1 GLU 231 HG3 -0.04 0.02 0.03 -0.04 2.34 2.30 1j2gA1 GLN 232 H -0.34 0.17 -0.37 -0.55 8.47 7.37 1j2gA1 GLN 232 HA -0.01 0.09 0.55 -0.75 4.36 4.23 1j2gA1 GLN 232 HB2 -0.15 0.16 0.09 -0.04 2.15 2.22 1j2gA1 GLN 232 HB3 0.14 0.05 -0.02 -0.04 2.02 2.15 1j2gA1 GLN 232 HG2 0.17 0.02 -0.04 -0.04 2.40 2.50 1j2gA1 GLN 232 HG3 -0.13 -0.17 -0.03 -0.04 2.39 2.03 1j2gA1 GLN 232 HE21 0.31 0.24 -0.01 -0.04 6.97 7.47 1j2gA1 GLN 232 HE22 0.22 -0.11 0.01 -0.04 7.69 7.77 1j2gA1 ILE 233 H -0.26 0.30 -0.17 -0.55 8.25 7.57 1j2gA1 ILE 233 HA -0.15 0.09 0.37 -0.75 4.18 3.73 1j2gA1 ILE 233 HB -0.31 0.05 0.10 -0.04 1.89 1.70 1j2gA1 ILE 233 HG12 -0.94 0.10 -0.12 -0.04 1.49 0.49 1j2gA1 ILE 233 HG13 -2.27 -0.02 -0.14 -0.04 1.21 -1.27 1j2gA1 ILE 233 HG23 -0.11 -0.00 -0.17 -0.04 0.93 0.60 1j2gA1 ILE 233 HD13 -0.57 0.01 -0.11 -0.04 0.88 0.17 1j2gA1 ARG 234 H -0.07 0.49 -0.22 -0.55 8.46 8.11 1j2gA1 ARG 234 HA 0.01 0.03 0.44 -0.75 4.34 4.06 1j2gA1 ARG 234 HB2 -0.01 0.01 0.08 -0.04 1.90 1.94 1j2gA1 ARG 234 HB3 -0.02 0.17 0.11 -0.04 1.80 2.03 1j2gA1 ARG 234 HG2 0.02 -0.02 -0.19 -0.04 1.67 1.45 1j2gA1 ARG 234 HG3 0.02 -0.04 0.00 -0.04 1.67 1.61 1j2gA1 ARG 234 HD2 0.02 0.01 -0.03 -0.04 3.22 3.18 1j2gA1 ARG 234 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 1j2gA1 ASP 235 H -0.02 0.31 -0.36 -0.55 8.40 7.78 1j2gA1 ASP 235 HA 0.02 0.04 0.31 -0.75 4.63 4.25 1j2gA1 ASP 235 HB2 0.01 0.02 -0.02 -0.04 2.71 2.68 1j2gA1 ASP 235 HB3 0.02 0.26 -0.11 -0.04 2.70 2.82 1j2gA1 ILE 236 H -0.01 0.38 -0.33 -0.55 8.25 7.75 1j2gA1 ILE 236 HA -0.00 0.05 0.54 -0.75 4.18 4.01 1j2gA1 ILE 236 HB -0.02 0.08 0.10 -0.04 1.89 2.01 1j2gA1 ILE 236 HG12 -0.05 -0.04 -0.01 -0.04 1.49 1.34 1j2gA1 ILE 236 HG13 -0.02 0.08 -0.00 -0.04 1.21 1.23 1j2gA1 ILE 236 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1j2gA1 ILE 236 HD13 -0.05 -0.01 -0.10 -0.04 0.88 0.68 1j2gA1 ALA 237 H 0.02 0.44 -0.27 -0.55 8.40 8.05 1j2gA1 ALA 237 HA 0.05 0.00 0.33 -0.75 4.34 3.97 1j2gA1 ALA 237 HB3 0.06 0.04 0.06 -0.04 1.41 1.53 1j2gA1 THR 238 H 0.06 0.47 -0.13 -0.55 8.28 8.13 1j2gA1 THR 238 HA 0.18 0.03 0.37 -0.75 4.39 4.22 1j2gA1 THR 238 HB 0.07 -0.01 0.02 -0.04 4.32 4.35 1j2gA1 THR 238 HG23 0.07 0.03 0.00 -0.04 1.22 1.29 1j2gA1 SER 239 H 0.05 0.36 -0.38 -0.55 8.46 7.95 1j2gA1 SER 239 HA 0.03 0.04 0.42 -0.75 4.49 4.22 1j2gA1 SER 239 HB2 -0.00 0.14 0.19 -0.04 3.95 4.23 1j2gA1 SER 239 HB3 0.01 0.03 0.20 -0.04 3.93 4.12 1j2gA1 VAL 240 H 0.06 0.58 -0.10 -0.55 8.24 8.24 1j2gA1 VAL 240 HA 0.06 0.04 0.37 -0.75 4.13 3.85 1j2gA1 VAL 240 HB 0.03 0.04 0.06 -0.04 2.12 2.20 1j2gA1 VAL 240 HG13 -0.02 -0.02 -0.28 -0.04 0.97 0.61 1j2gA1 VAL 240 HG23 -0.00 0.04 0.02 -0.04 0.95 0.97 1j2gA1 PHE 241 H 0.22 0.48 -0.22 -0.55 8.34 8.26 1j2gA1 PHE 241 HA 0.00 -0.04 0.46 -0.75 4.62 4.29 1j2gA1 PHE 241 HB2 0.02 0.14 0.12 -0.04 3.15 3.39 1j2gA1 PHE 241 HB3 0.04 0.09 0.06 -0.04 3.06 3.21 1j2gA1 PHE 241 HD2 0.01 0.02 0.01 -0.04 7.28 7.28 1j2gA1 PHE 241 HE2 0.01 0.02 -0.12 -0.04 7.38 7.25 1j2gA1 PHE 241 HZ -0.02 0.01 -0.06 -0.04 7.32 7.21 1j2gA1 HIS 242 H 0.23 0.39 -0.28 -0.55 8.41 8.21 1j2gA1 HIS 242 HA -0.08 -0.00 0.39 -0.75 4.63 4.18 1j2gA1 HIS 242 HB2 -0.02 -0.01 0.15 -0.04 3.26 3.34 1j2gA1 HIS 242 HB3 0.02 0.17 0.22 -0.04 3.20 3.57 1j2gA1 HIS 242 HD2 0.01 0.02 -0.28 -0.04 6.97 6.67 1j2gA1 HIS 242 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.63 1j2gA1 GLU 243 H 0.18 0.42 -0.12 -0.55 8.60 8.54 1j2gA1 GLU 243 HA 0.12 0.01 0.36 -0.75 4.29 4.01 1j2gA1 GLU 243 HB2 0.08 0.02 0.02 -0.04 2.09 2.17 1j2gA1 GLU 243 HB3 0.07 -0.10 0.07 -0.04 1.99 2.00 1j2gA1 GLU 243 HG2 0.14 -0.08 0.02 -0.04 2.34 2.38 1j2gA1 GLU 243 HG3 0.14 0.46 0.15 -0.04 2.34 3.04 1j2gA1 THR 244 H 0.09 0.35 -0.43 -0.55 8.28 7.75 1j2gA1 THR 244 HA 0.06 0.05 0.76 -0.75 4.39 4.52 1j2gA1 THR 244 HB 0.13 0.11 0.13 -0.04 4.32 4.64 1j2gA1 THR 244 HG23 0.09 -0.07 -0.30 -0.04 1.22 0.90 1j2gA1 GLU 245 H 0.09 0.11 0.09 -0.55 8.60 8.34 1j2gA1 GLU 245 HA 0.05 0.36 0.88 -0.75 4.29 4.82 1j2gA1 GLU 245 HB2 0.05 -0.08 0.21 -0.04 2.09 2.23 1j2gA1 GLU 245 HB3 0.03 -0.01 0.07 -0.04 1.99 2.04 1j2gA1 GLU 245 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 1j2gA1 GLU 245 HG3 0.02 -0.06 0.03 -0.04 2.34 2.29 1j2gA1 THR 246 H 0.14 0.51 -0.07 -0.55 8.28 8.31 1j2gA1 THR 246 HA 0.35 -0.08 0.25 -0.75 4.39 4.16 1j2gA1 THR 246 HB 0.15 -0.09 0.06 -0.04 4.32 4.40 1j2gA1 THR 246 HG23 0.23 0.08 0.05 -0.04 1.22 1.54 1j2gA1 LEU 247 H 0.23 0.01 0.23 -0.55 8.37 8.29 1j2gA1 LEU 247 HA -0.00 0.18 0.80 -0.75 4.35 4.57 1j2gA1 LEU 247 HB2 -0.60 -0.09 0.09 -0.04 1.64 1.00 1j2gA1 LEU 247 HB3 -0.17 -0.01 0.13 -0.04 1.64 1.54 1j2gA1 LEU 247 HG -0.32 0.16 -0.02 -0.04 1.64 1.42 1j2gA1 LEU 247 HD13 -0.44 -0.01 0.01 -0.04 0.93 0.44 1j2gA1 LEU 247 HD23 -0.08 0.01 -0.01 -0.04 0.89 0.76 1j2gA1 SER 248 H 0.14 0.16 0.18 -0.55 8.46 8.40 1j2gA1 SER 248 HA 0.09 0.20 0.29 -0.75 4.49 4.31 1j2gA1 SER 248 HB2 0.07 -0.06 0.22 -0.04 3.95 4.14 1j2gA1 SER 248 HB3 0.30 0.41 0.31 -0.04 3.93 4.90 1j2gA1 ILE 249 H -0.14 0.23 0.10 -0.55 8.25 7.89 1j2gA1 ILE 249 HA -0.13 0.16 0.52 -0.75 4.18 3.97 1j2gA1 ILE 249 HB -0.15 -0.02 0.00 -0.04 1.89 1.68 1j2gA1 ILE 249 HG12 -0.14 0.08 -0.08 -0.04 1.49 1.31 1j2gA1 ILE 249 HG13 -0.15 -0.04 -0.03 -0.04 1.21 0.96 1j2gA1 ILE 249 HG23 -0.14 0.02 -0.18 -0.04 0.93 0.59 1j2gA1 ILE 249 HD13 -0.16 0.02 -0.12 -0.04 0.88 0.56 1j2gA1 GLN 250 H -0.10 0.11 -0.09 -0.55 8.47 7.85 1j2gA1 GLN 250 HA -0.20 0.09 0.33 -0.75 4.36 3.83 1j2gA1 GLN 250 HB2 -0.06 -0.07 0.05 -0.04 2.15 2.03 1j2gA1 GLN 250 HB3 -0.17 0.10 -0.09 -0.04 2.02 1.81 1j2gA1 GLN 250 HG2 -0.12 0.08 0.01 -0.04 2.40 2.33 1j2gA1 GLN 250 HG3 -0.14 -0.00 0.01 -0.04 2.39 2.22 1j2gA1 GLN 250 HE21 -0.06 0.03 0.02 -0.04 6.97 6.91 1j2gA1 GLN 250 HE22 -0.06 0.05 0.02 -0.04 7.69 7.65 1j2gA1 HIS 251 H 0.04 0.04 -0.32 -0.55 8.41 7.63 1j2gA1 HIS 251 HA -0.08 0.09 0.38 -0.75 4.63 4.26 1j2gA1 HIS 251 HB2 -0.03 0.04 0.01 -0.04 3.26 3.24 1j2gA1 HIS 251 HB3 -0.02 0.03 0.13 -0.04 3.20 3.29 1j2gA1 HIS 251 HD2 -0.02 0.01 0.01 -0.04 6.97 6.93 1j2gA1 HIS 251 HE1 0.02 0.12 -0.12 -0.04 7.75 7.73 1j2gA1 LEU 252 H -0.07 0.32 -0.29 -0.55 8.37 7.79 1j2gA1 LEU 252 HA -0.21 0.06 0.28 -0.75 4.35 3.72 1j2gA1 LEU 252 HB2 -0.14 0.02 0.11 -0.04 1.64 1.58 1j2gA1 LEU 252 HB3 -0.22 0.04 0.19 -0.04 1.64 1.61 1j2gA1 LEU 252 HG -0.33 -0.03 -0.30 -0.04 1.64 0.94 1j2gA1 LEU 252 HD13 -0.15 0.01 -0.05 -0.04 0.93 0.69 1j2gA1 LEU 252 HD23 -0.95 0.00 -0.06 -0.04 0.89 -0.15 1j2gA1 ILE 253 H -0.26 0.58 -0.10 -0.55 8.25 7.92 1j2gA1 ILE 253 HA -0.55 0.04 0.33 -0.75 4.18 3.24 1j2gA1 ILE 253 HB -1.28 -0.02 -0.02 -0.04 1.89 0.52 1j2gA1 ILE 253 HG12 -0.27 0.18 0.09 -0.04 1.49 1.45 1j2gA1 ILE 253 HG13 -0.28 0.02 -0.21 -0.04 1.21 0.70 1j2gA1 ILE 253 HG23 -0.26 0.02 -0.06 -0.04 0.93 0.60 1j2gA1 ILE 253 HD13 -0.07 -0.03 -0.18 -0.04 0.88 0.56 1j2gA1 TYR 254 H -0.15 0.41 -0.26 -0.55 8.29 7.74 1j2gA1 TYR 254 HA 0.01 0.03 0.50 -0.75 4.56 4.34 1j2gA1 TYR 254 HB2 -0.24 0.03 0.08 -0.04 3.06 2.90 1j2gA1 TYR 254 HB3 -0.17 0.14 0.10 -0.04 2.98 3.01 1j2gA1 TYR 254 HD2 0.18 0.01 -0.06 -0.04 7.15 7.25 1j2gA1 TYR 254 HE2 0.10 0.00 -0.02 -0.04 6.85 6.90 1j2gA1 LEU 255 H -0.14 0.42 -0.20 -0.55 8.37 7.91 1j2gA1 LEU 255 HA -0.18 0.02 0.29 -0.75 4.35 3.73 1j2gA1 LEU 255 HB2 -0.19 0.13 0.11 -0.04 1.64 1.64 1j2gA1 LEU 255 HB3 -0.10 0.00 0.00 -0.04 1.64 1.50 1j2gA1 LEU 255 HG -0.09 -0.02 0.01 -0.04 1.64 1.50 1j2gA1 LEU 255 HD13 -0.37 -0.00 -0.06 -0.04 0.93 0.45 1j2gA1 LEU 255 HD23 -0.01 -0.00 -0.02 -0.04 0.89 0.82 1j2gA1 ILE 256 H -0.19 0.42 -0.20 -0.55 8.25 7.73 1j2gA1 ILE 256 HA -0.03 0.06 0.42 -0.75 4.18 3.87 1j2gA1 ILE 256 HB -0.21 0.03 0.11 -0.04 1.89 1.78 1j2gA1 ILE 256 HG12 -0.02 -0.01 -0.01 -0.04 1.49 1.40 1j2gA1 ILE 256 HG13 -0.13 0.22 -0.02 -0.04 1.21 1.24 1j2gA1 ILE 256 HG23 0.22 -0.02 -0.21 -0.04 0.93 0.88 1j2gA1 ILE 256 HD13 -0.10 -0.03 -0.10 -0.04 0.88 0.61 1j2gA1 GLY 257 H -0.11 0.58 -0.16 -0.55 8.43 8.19 1j2gA1 GLY 257 HA2 0.28 -0.04 0.30 -0.51 4.01 4.04 1j2gA1 GLY 257 HA3 0.26 0.09 0.27 -0.51 4.01 4.12 1j2gA1 ARG 258 H -0.20 0.59 -0.16 -0.55 8.46 8.13 1j2gA1 ARG 258 HA -0.14 0.06 0.40 -0.75 4.34 3.90 1j2gA1 ARG 258 HB2 -0.21 0.08 0.12 -0.04 1.90 1.85 1j2gA1 ARG 258 HB3 -0.14 -0.01 -0.05 -0.04 1.80 1.55 1j2gA1 ARG 258 HG2 -0.79 0.07 0.02 -0.04 1.67 0.92 1j2gA1 ARG 258 HG3 -0.51 -0.06 -0.07 -0.04 1.67 0.99 1j2gA1 ARG 258 HD2 -0.17 0.06 0.01 -0.04 3.22 3.07 1j2gA1 ARG 258 HD3 -0.26 -0.08 -0.02 -0.04 3.22 2.82 1j2gA1 ARG 259 H -0.07 0.45 -0.28 -0.55 8.46 8.00 1j2gA1 ARG 259 HA -0.07 0.01 0.27 -0.75 4.34 3.80 1j2gA1 ARG 259 HB2 -0.05 0.06 0.12 -0.04 1.90 2.00 1j2gA1 ARG 259 HB3 -0.04 0.15 0.15 -0.04 1.80 2.03 1j2gA1 ARG 259 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.56 1j2gA1 ARG 259 HG3 -0.07 -0.06 -0.15 -0.04 1.67 1.34 1j2gA1 ARG 259 HD2 -0.07 -0.03 0.02 -0.04 3.22 3.09 1j2gA1 ARG 259 HD3 -0.05 0.02 0.01 -0.04 3.22 3.16 1j2gA1 ILE 260 H -0.01 0.53 -0.11 -0.55 8.25 8.11 1j2gA1 ILE 260 HA -0.04 -0.02 0.47 -0.75 4.18 3.84 1j2gA1 ILE 260 HB 0.02 0.12 0.08 -0.04 1.89 2.07 1j2gA1 ILE 260 HG12 -0.05 -0.08 -0.02 -0.04 1.49 1.29 1j2gA1 ILE 260 HG13 0.02 0.14 -0.02 -0.04 1.21 1.31 1j2gA1 ILE 260 HG23 -0.07 -0.02 -0.23 -0.04 0.93 0.57 1j2gA1 ILE 260 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.69 1j2gA1 LEU 261 H -0.02 0.57 -0.25 -0.55 8.37 8.11 1j2gA1 LEU 261 HA 0.00 0.09 0.31 -0.75 4.35 4.00 1j2gA1 LEU 261 HB2 -0.03 0.11 0.02 -0.04 1.64 1.71 1j2gA1 LEU 261 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.52 1j2gA1 LEU 261 HG 0.01 0.05 -0.08 -0.04 1.64 1.58 1j2gA1 LEU 261 HD13 0.00 0.01 -0.43 -0.04 0.93 0.47 1j2gA1 LEU 261 HD23 0.01 -0.02 -0.32 -0.04 0.89 0.52 1j2gA1 GLU 262 H -0.07 0.35 -0.31 -0.55 8.60 8.02 1j2gA1 GLU 262 HA -0.05 0.06 0.46 -0.75 4.29 4.01 1j2gA1 GLU 262 HB2 -0.08 0.06 0.12 -0.04 2.09 2.15 1j2gA1 GLU 262 HB3 -0.07 -0.06 -0.04 -0.04 1.99 1.78 1j2gA1 GLU 262 HG2 -0.04 -0.05 -0.00 -0.04 2.34 2.21 1j2gA1 GLU 262 HG3 -0.05 0.06 -0.03 -0.04 2.34 2.28 1j2gA1 ARG 263 H -0.20 0.41 -0.16 -0.55 8.46 7.96 1j2gA1 ARG 263 HA -0.30 0.03 0.42 -0.75 4.34 3.73 1j2gA1 ARG 263 HB2 -0.77 0.05 0.10 -0.04 1.90 1.24 1j2gA1 ARG 263 HB3 -0.83 -0.08 0.08 -0.04 1.80 0.94 1j2gA1 ARG 263 HG2 -0.21 0.06 0.07 -0.04 1.67 1.55 1j2gA1 ARG 263 HG3 -0.24 -0.06 0.01 -0.04 1.67 1.34 1j2gA1 ARG 263 HD2 -0.14 -0.08 0.02 -0.04 3.22 2.97 1j2gA1 ARG 263 HD3 -0.25 -0.05 0.06 -0.04 3.22 2.94 1j2gA1 PHE 264 H -0.13 0.33 -0.45 -0.55 8.34 7.54 1j2gA1 PHE 264 HA -0.06 0.18 0.90 -0.75 4.62 4.88 1j2gA1 PHE 264 HB2 -0.19 0.13 0.11 -0.04 3.15 3.16 1j2gA1 PHE 264 HB3 -0.17 -0.14 0.02 -0.04 3.06 2.73 1j2gA1 PHE 264 HD2 -0.17 0.06 -0.05 -0.04 7.28 7.08 1j2gA1 PHE 264 HE2 -0.14 0.01 -0.10 -0.04 7.38 7.10 1j2gA1 PHE 264 HZ -0.11 -0.06 -0.05 -0.04 7.32 7.06 1j2gA1 PRO 265 HA 0.02 0.24 0.51 -0.51 4.44 4.69 1j2gA1 PRO 265 HB2 0.03 -0.06 -0.02 -0.04 2.28 2.19 1j2gA1 PRO 265 HB3 0.01 0.05 0.12 -0.04 2.02 2.15 1j2gA1 PRO 265 HG2 0.02 -0.04 0.04 -0.04 2.03 2.01 1j2gA1 PRO 265 HG3 -0.01 0.10 0.03 -0.04 2.03 2.11 1j2gA1 PRO 265 HD2 0.06 0.05 0.16 -0.04 3.68 3.91 1j2gA1 PRO 265 HD3 -0.04 0.32 -0.45 -0.04 3.65 3.44 1j2gA1 GLN 266 H 0.09 0.12 -0.31 -0.55 8.47 7.82 1j2gA1 GLN 266 HA 0.06 0.08 0.59 -0.75 4.36 4.33 1j2gA1 GLN 266 HB2 0.14 -0.13 0.17 -0.04 2.15 2.29 1j2gA1 GLN 266 HB3 0.10 0.03 0.09 -0.04 2.02 2.20 1j2gA1 GLN 266 HG2 0.01 -0.01 -0.23 -0.04 2.40 2.13 1j2gA1 GLN 266 HG3 0.20 0.14 0.01 -0.04 2.39 2.70 1j2gA1 GLN 266 HE21 0.21 0.09 -0.10 -0.04 6.97 7.12 1j2gA1 GLN 266 HE22 0.12 0.39 -0.20 -0.04 7.69 7.95 1j2gA1 LEU 267 H 0.02 0.49 -0.38 -0.55 8.37 7.95 1j2gA1 LEU 267 HA -0.07 -0.04 0.87 -0.75 4.35 4.35 1j2gA1 LEU 267 HB2 -0.03 0.17 0.04 -0.04 1.64 1.78 1j2gA1 LEU 267 HB3 -0.05 0.01 0.03 -0.04 1.64 1.58 1j2gA1 LEU 267 HG -0.16 0.02 -0.07 -0.04 1.64 1.39 1j2gA1 LEU 267 HD13 -0.31 0.00 -0.11 -0.04 0.93 0.47 1j2gA1 LEU 267 HD23 -0.53 -0.03 -0.21 -0.04 0.89 0.07 1j2gA1 GLN 268 H 0.01 0.39 0.22 -0.55 8.47 8.54 1j2gA1 GLN 268 HA 0.02 0.13 0.66 -0.75 4.36 4.42 1j2gA1 GLN 268 HB2 0.03 -0.00 -0.12 -0.04 2.15 2.02 1j2gA1 GLN 268 HB3 0.02 -0.03 -0.04 -0.04 2.02 1.93 1j2gA1 GLN 268 HG2 0.01 -0.07 -0.02 -0.04 2.40 2.28 1j2gA1 GLN 268 HG3 0.02 0.02 0.05 -0.04 2.39 2.44 1j2gA1 GLN 268 HE21 0.00 0.01 -0.02 -0.04 6.97 6.93 1j2gA1 GLN 268 HE22 0.01 -0.05 -0.03 -0.04 7.69 7.58 1j2gA1 GLU 269 H 0.02 0.27 0.24 -0.55 8.60 8.58 1j2gA1 GLU 269 HA 0.02 0.27 0.86 -0.75 4.29 4.69 1j2gA1 GLU 269 HB2 0.01 0.02 -0.04 -0.04 2.09 2.04 1j2gA1 GLU 269 HB3 0.01 0.03 -0.27 -0.04 1.99 1.72 1j2gA1 GLU 269 HG2 0.01 -0.05 -0.06 -0.04 2.34 2.20 1j2gA1 GLU 269 HG3 0.02 -0.08 -0.19 -0.04 2.34 2.06 1j2gA1 VAL 270 H 0.05 0.74 0.35 -0.55 8.24 8.83 1j2gA1 VAL 270 HA 0.07 0.18 1.04 -0.75 4.13 4.66 1j2gA1 VAL 270 HB 0.13 -0.05 0.18 -0.04 2.12 2.34 1j2gA1 VAL 270 HG13 -0.25 -0.01 -0.12 -0.04 0.97 0.55 1j2gA1 VAL 270 HG23 0.02 0.01 -0.16 -0.04 0.95 0.78 1j2gA1 TYR 271 H 0.03 1.11 0.47 -0.55 8.29 9.35 1j2gA1 TYR 271 HA 0.01 0.16 1.03 -0.75 4.56 5.01 1j2gA1 TYR 271 HB2 -0.05 -0.05 -0.04 -0.04 3.06 2.88 1j2gA1 TYR 271 HB3 -0.09 -0.00 0.10 -0.04 2.98 2.94 1j2gA1 TYR 271 HD2 -0.04 -0.04 -0.18 -0.04 7.15 6.84 1j2gA1 TYR 271 HE2 -0.00 -0.04 -0.12 -0.04 6.85 6.65 1j2gA1 PHE 272 H -0.15 0.59 0.40 -0.55 8.34 8.62 1j2gA1 PHE 272 HA -0.23 0.28 1.16 -0.75 4.62 5.08 1j2gA1 PHE 272 HB2 0.00 -0.03 0.14 -0.04 3.15 3.23 1j2gA1 PHE 272 HB3 -0.07 -0.03 -0.03 -0.04 3.06 2.89 1j2gA1 PHE 272 HD2 0.02 0.07 -0.09 -0.04 7.28 7.24 1j2gA1 PHE 272 HE2 0.01 -0.02 -0.08 -0.04 7.38 7.26 1j2gA1 PHE 272 HZ -0.01 -0.04 -0.21 -0.04 7.32 7.03 1j2gA1 GLU 273 H -0.13 0.71 0.34 -0.55 8.60 8.97 1j2gA1 GLU 273 HA -0.05 0.26 0.87 -0.75 4.29 4.61 1j2gA1 GLU 273 HB2 -0.09 -0.05 0.24 -0.04 2.09 2.15 1j2gA1 GLU 273 HB3 -0.03 0.02 0.08 -0.04 1.99 2.03 1j2gA1 GLU 273 HG2 0.02 0.02 0.10 -0.04 2.34 2.45 1j2gA1 GLU 273 HG3 -0.36 -0.00 -0.15 -0.04 2.34 1.79 1j2gA1 SER 274 H 0.06 0.59 0.29 -0.55 8.46 8.86 1j2gA1 SER 274 HA 0.04 0.40 1.18 -0.75 4.49 5.36 1j2gA1 SER 274 HB2 -0.02 0.06 0.09 -0.04 3.95 4.05 1j2gA1 SER 274 HB3 0.02 -0.04 -0.03 -0.04 3.93 3.83 1j2gA1 GLN 275 H 0.01 0.50 0.39 -0.55 8.47 8.83 1j2gA1 GLN 275 HA 0.04 0.27 0.92 -0.75 4.36 4.83 1j2gA1 GLN 275 HB2 -0.11 -0.13 0.08 -0.04 2.15 1.95 1j2gA1 GLN 275 HB3 -0.32 0.11 0.01 -0.04 2.02 1.79 1j2gA1 GLN 275 HG2 0.10 0.09 0.03 -0.04 2.40 2.58 1j2gA1 GLN 275 HG3 0.01 -0.08 -0.51 -0.04 2.39 1.77 1j2gA1 GLN 275 HE21 -0.16 -0.01 -0.08 -0.04 6.97 6.68 1j2gA1 GLN 275 HE22 -0.07 -0.01 -0.12 -0.04 7.69 7.45 1j2gA1 ASN 276 H -0.14 0.77 0.22 -0.55 8.53 8.83 1j2gA1 ASN 276 HA -0.19 0.19 0.98 -0.75 4.76 4.99 1j2gA1 ASN 276 HB2 -0.18 -0.08 0.02 -0.04 2.88 2.61 1j2gA1 ASN 276 HB3 -0.20 -0.13 0.30 -0.04 2.79 2.72 1j2gA1 ASN 276 HD21 -0.24 0.05 -0.01 -0.04 7.03 6.79 1j2gA1 ASN 276 HD22 -0.28 -0.05 0.02 -0.04 7.74 7.38 1j2gA1 HIS 277 H -0.25 0.67 0.28 -0.55 8.41 8.57 1j2gA1 HIS 277 HA -0.18 0.25 0.79 -0.75 4.63 4.74 1j2gA1 HIS 277 HB2 -0.97 -0.02 -0.03 -0.04 3.26 2.19 1j2gA1 HIS 277 HB3 -0.35 0.02 0.13 -0.04 3.20 2.95 1j2gA1 HIS 277 HD2 -1.31 -0.07 -0.32 -0.04 6.97 5.22 1j2gA1 HIS 277 HE1 -0.44 0.02 -0.05 -0.04 7.75 7.23 1j2gA1 THR 278 H -0.11 -0.02 -0.04 -0.55 8.28 7.56 1j2gA1 THR 278 HA -0.17 0.02 0.43 -0.75 4.39 3.92 1j2gA1 THR 278 HB -0.05 -0.02 0.07 -0.04 4.32 4.27 1j2gA1 THR 278 HG23 -0.04 0.14 -0.15 -0.04 1.22 1.14 1j2gA1 TRP 279 H -0.26 0.09 0.18 -0.55 7.97 7.43 1j2gA1 TRP 279 HA 0.11 0.13 0.56 -0.75 4.62 4.67 1j2gA1 TRP 279 HB2 -0.05 -0.05 0.04 -0.04 3.23 3.12 1j2gA1 TRP 279 HB3 0.15 0.08 0.10 -0.04 3.23 3.52 1j2gA1 TRP 279 HD1 0.18 0.08 -0.07 -0.04 7.22 7.37 1j2gA1 TRP 279 HE1 0.31 -0.01 -0.06 -0.04 10.20 10.40 1j2gA1 TRP 279 HE3 -0.33 -0.00 -0.05 -0.04 7.59 7.17 1j2gA1 TRP 279 HZ2 -0.18 -0.02 -0.07 -0.04 7.44 7.14 1j2gA1 TRP 279 HZ3 -0.15 -0.01 -0.06 -0.04 7.13 6.87 1j2gA1 TRP 279 HH2 -0.18 -0.02 -0.06 -0.04 7.19 6.89 1j2gA1 ASP 280 H 0.31 0.47 0.22 -0.55 8.40 8.86 1j2gA1 ASP 280 HA 0.20 0.09 0.75 -0.75 4.63 4.91 1j2gA1 ASP 280 HB2 0.15 0.03 -0.03 -0.04 2.71 2.82 1j2gA1 ASP 280 HB3 0.12 0.05 -0.05 -0.04 2.70 2.77 1j2gA1 LYS 281 H 0.19 0.15 0.12 -0.55 8.42 8.32 1j2gA1 LYS 281 HA 0.09 0.12 0.73 -0.75 4.32 4.50 1j2gA1 LYS 281 HB2 0.23 0.02 0.05 -0.04 1.87 2.13 1j2gA1 LYS 281 HB3 0.08 -0.02 0.05 -0.04 1.79 1.87 1j2gA1 LYS 281 HG2 -0.11 -0.06 -0.39 -0.04 1.46 0.86 1j2gA1 LYS 281 HG3 -0.27 0.05 -0.08 -0.04 1.46 1.12 1j2gA1 LYS 281 HD2 0.05 -0.03 -0.09 -0.04 1.69 1.58 1j2gA1 LYS 281 HD3 -0.02 -0.08 -0.19 -0.04 1.68 1.35 1j2gA1 LYS 281 HE2 0.06 0.06 -0.01 -0.04 2.99 3.06 1j2gA1 LYS 281 HE3 0.19 0.00 -0.01 -0.04 2.99 3.13 1j2gA1 ILE 282 H -0.09 0.47 0.30 -0.55 8.25 8.38 1j2gA1 ILE 282 HA -0.00 0.18 0.91 -0.75 4.18 4.51 1j2gA1 ILE 282 HB -0.05 0.01 0.05 -0.04 1.89 1.86 1j2gA1 ILE 282 HG12 0.01 -0.00 -0.09 -0.04 1.49 1.37 1j2gA1 ILE 282 HG13 0.02 -0.01 -0.37 -0.04 1.21 0.81 1j2gA1 ILE 282 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.72 1j2gA1 ILE 282 HD13 -0.01 -0.01 -0.22 -0.04 0.88 0.60 1j2gA1 VAL 283 H -0.13 0.33 0.24 -0.55 8.24 8.13 1j2gA1 VAL 283 HA -0.05 0.17 0.95 -0.75 4.13 4.45 1j2gA1 VAL 283 HB -0.09 -0.12 0.11 -0.04 2.12 1.99 1j2gA1 VAL 283 HG13 -0.04 -0.01 -0.14 -0.04 0.97 0.74 1j2gA1 VAL 283 HG23 -0.04 0.01 -0.08 -0.04 0.95 0.79 1j2gA1 GLU 284 H -0.04 0.17 0.10 -0.55 8.60 8.28 1j2gA1 GLU 284 HA -0.05 0.10 0.48 -0.75 4.29 4.06 1j2gA1 GLU 284 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 1j2gA1 GLU 284 HB3 -0.00 0.02 -0.00 -0.04 1.99 1.97 1j2gA1 GLU 284 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 1j2gA1 GLU 284 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.25 1j2gA1 GLU 285 H -0.03 0.09 0.02 -0.55 8.60 8.13 1j2gA1 GLU 285 HA -0.01 0.31 0.98 -0.75 4.29 4.82 1j2gA1 GLU 285 HB2 -0.00 -0.03 -0.17 -0.04 2.09 1.85 1j2gA1 GLU 285 HB3 -0.01 -0.06 0.01 -0.04 1.99 1.89 1j2gA1 GLU 285 HG2 -0.00 0.00 -0.28 -0.04 2.34 2.02 1j2gA1 GLU 285 HG3 -0.00 0.11 0.02 -0.04 2.34 2.43 1j2gA1 ILE 286 H -0.01 0.37 0.09 -0.55 8.25 8.16 1j2gA1 ILE 286 HA -0.01 0.16 0.79 -0.75 4.18 4.37 1j2gA1 ILE 286 HB -0.01 -0.01 -0.04 -0.04 1.89 1.79 1j2gA1 ILE 286 HG12 -0.02 -0.01 -0.10 -0.04 1.49 1.31 1j2gA1 ILE 286 HG13 -0.03 -0.05 -0.48 -0.04 1.21 0.61 1j2gA1 ILE 286 HG23 -0.01 0.02 -0.11 -0.04 0.93 0.79 1j2gA1 ILE 286 HD13 -0.02 0.01 -0.42 -0.04 0.88 0.41 1j2gA1 PRO 287 HA -0.00 0.01 0.53 -0.51 4.44 4.46 1j2gA1 PRO 287 HB2 -0.00 0.02 0.08 -0.04 2.28 2.33 1j2gA1 PRO 287 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1j2gA1 PRO 287 HG2 -0.01 0.03 0.07 -0.04 2.03 2.09 1j2gA1 PRO 287 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 1j2gA1 PRO 287 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 1j2gA1 PRO 287 HD3 -0.01 0.22 0.13 -0.04 3.65 3.95 1j2gA1 GLU 288 H 0.00 0.14 0.22 -0.55 8.60 8.41 1j2gA1 GLU 288 HA 0.00 -0.00 0.34 -0.75 4.29 3.87 1j2gA1 GLU 288 HB2 0.00 0.17 -0.39 -0.04 2.09 1.84 1j2gA1 GLU 288 HB3 0.00 -0.01 0.16 -0.04 1.99 2.10 1j2gA1 GLU 288 HG2 0.00 0.00 0.04 -0.04 2.34 2.35 1j2gA1 GLU 288 HG3 0.00 -0.06 -0.07 -0.04 2.34 2.17 1j2gA1 SER 289 H 0.00 0.40 -0.35 -0.55 8.46 7.97 1j2gA1 SER 289 HA 0.01 0.13 0.57 -0.75 4.49 4.45 1j2gA1 SER 289 HB2 0.01 -0.18 0.14 -0.04 3.95 3.88 1j2gA1 SER 289 HB3 0.01 0.09 0.04 -0.04 3.93 4.03 1j2gA1 GLU 290 H 0.01 0.13 0.14 -0.55 8.60 8.33 1j2gA1 GLU 290 HA 0.01 0.20 0.76 -0.75 4.29 4.50 1j2gA1 GLU 290 HB2 0.02 -0.01 0.05 -0.04 2.09 2.11 1j2gA1 GLU 290 HB3 0.02 0.03 0.14 -0.04 1.99 2.15 1j2gA1 GLU 290 HG2 0.01 0.04 -0.04 -0.04 2.34 2.31 1j2gA1 GLU 290 HG3 0.01 -0.07 -0.02 -0.04 2.34 2.22 1j2gA1 GLY 291 H 0.01 -0.06 -0.19 -0.55 8.43 7.64 1j2gA1 GLY 291 HA2 0.05 0.09 0.28 -0.51 4.01 3.92 1j2gA1 GLY 291 HA3 0.02 -0.01 0.26 -0.51 4.01 3.77 1j2gA1 LYS 292 H 0.05 0.19 0.20 -0.55 8.42 8.30 1j2gA1 LYS 292 HA -0.09 0.15 0.65 -0.75 4.32 4.27 1j2gA1 LYS 292 HB2 -0.29 -0.08 -0.04 -0.04 1.87 1.41 1j2gA1 LYS 292 HB3 -0.28 0.25 0.20 -0.04 1.79 1.91 1j2gA1 LYS 292 HG2 -0.02 0.30 -0.42 -0.04 1.46 1.28 1j2gA1 LYS 292 HG3 0.06 -0.12 -0.25 -0.04 1.46 1.12 1j2gA1 LYS 292 HD2 0.15 -0.06 -0.00 -0.04 1.69 1.74 1j2gA1 LYS 292 HD3 -0.02 0.00 0.09 -0.04 1.68 1.71 1j2gA1 LYS 292 HE2 0.07 0.08 0.02 -0.04 2.99 3.12 1j2gA1 LYS 292 HE3 0.10 -0.05 0.03 -0.04 2.99 3.04 1j2gA1 VAL 293 H -0.23 0.37 0.25 -0.55 8.24 8.08 1j2gA1 VAL 293 HA -0.09 0.21 1.02 -0.75 4.13 4.52 1j2gA1 VAL 293 HB -0.10 -0.10 0.15 -0.04 2.12 2.02 1j2gA1 VAL 293 HG13 -0.06 0.01 -0.07 -0.04 0.97 0.80 1j2gA1 VAL 293 HG23 -0.05 0.01 -0.11 -0.04 0.95 0.76 1j2gA1 TYR 294 H 0.04 0.20 0.18 -0.55 8.29 8.17 1j2gA1 TYR 294 HA 0.05 0.15 1.08 -0.75 4.56 5.09 1j2gA1 TYR 294 HB2 0.05 -0.04 -0.02 -0.04 3.06 3.00 1j2gA1 TYR 294 HB3 0.27 0.09 0.04 -0.04 2.98 3.34 1j2gA1 TYR 294 HD2 0.17 0.02 -0.28 -0.04 7.15 7.02 1j2gA1 TYR 294 HE2 0.12 0.00 -0.08 -0.04 6.85 6.85 1j2gA1 THR 295 H 0.19 0.60 0.31 -0.55 8.28 8.83 1j2gA1 THR 295 HA -0.17 0.09 0.61 -0.75 4.39 4.16 1j2gA1 THR 295 HB -0.02 0.01 -0.20 -0.04 4.32 4.06 1j2gA1 THR 295 HG23 0.06 0.06 -0.18 -0.04 1.22 1.12 1j2gA1 GLU 296 H -0.03 0.09 0.15 -0.55 8.60 8.27 1j2gA1 GLU 296 HA 0.27 0.10 0.50 -0.75 4.29 4.42 1j2gA1 GLU 296 HB2 0.06 -0.07 0.13 -0.04 2.09 2.17 1j2gA1 GLU 296 HB3 0.14 0.19 0.02 -0.04 1.99 2.30 1j2gA1 GLU 296 HG2 -0.03 -0.09 0.06 -0.04 2.34 2.24 1j2gA1 GLU 296 HG3 0.07 -0.02 0.03 -0.04 2.34 2.39 1j2gA1 PRO 297 HA 0.11 0.04 0.55 -0.51 4.44 4.63 1j2gA1 PRO 297 HB2 0.08 0.05 0.12 -0.04 2.28 2.49 1j2gA1 PRO 297 HB3 0.13 0.02 0.09 -0.04 2.02 2.22 1j2gA1 PRO 297 HG2 0.14 0.15 -0.14 -0.04 2.03 2.15 1j2gA1 PRO 297 HG3 0.15 0.12 -0.11 -0.04 2.03 2.15 1j2gA1 PRO 297 HD2 0.28 0.03 0.14 -0.04 3.68 4.08 1j2gA1 PRO 297 HD3 0.42 0.12 0.16 -0.04 3.65 4.31 1j2gA1 ARG 298 H 0.06 0.03 0.14 -0.55 8.46 8.14 1j2gA1 ARG 298 HA 0.06 0.08 0.48 -0.75 4.34 4.21 1j2gA1 ARG 298 HB2 0.03 -0.01 0.08 -0.04 1.90 1.96 1j2gA1 ARG 298 HB3 0.03 0.01 0.12 -0.04 1.80 1.92 1j2gA1 ARG 298 HG2 0.04 0.03 0.04 -0.04 1.67 1.73 1j2gA1 ARG 298 HG3 0.04 -0.03 0.07 -0.04 1.67 1.72 1j2gA1 ARG 298 HD2 0.02 -0.01 0.03 -0.04 3.22 3.22 1j2gA1 ARG 298 HD3 0.02 -0.00 0.04 -0.04 3.22 3.24 1j2gA1 PRO 299 HA 0.11 0.07 0.29 -0.51 4.44 4.40 1j2gA1 PRO 299 HB2 0.05 -0.00 0.03 -0.04 2.28 2.32 1j2gA1 PRO 299 HB3 0.08 -0.02 0.04 -0.04 2.02 2.09 1j2gA1 PRO 299 HG2 0.04 -0.01 0.08 -0.04 2.03 2.10 1j2gA1 PRO 299 HG3 0.06 0.04 0.08 -0.04 2.03 2.17 1j2gA1 PRO 299 HD2 0.04 0.07 0.19 -0.04 3.68 3.93 1j2gA1 PRO 299 HD3 0.05 0.11 0.23 -0.04 3.65 4.00 1j2gA1 PRO 300 HA -0.10 -0.04 0.37 -0.51 4.44 4.16 1j2gA1 PRO 300 HB2 -0.06 0.01 -0.02 -0.04 2.28 2.17 1j2gA1 PRO 300 HB3 -0.09 -0.00 0.03 -0.04 2.02 1.92 1j2gA1 PRO 300 HG2 -0.02 0.01 0.01 -0.04 2.03 1.99 1j2gA1 PRO 300 HG3 -0.02 0.01 0.03 -0.04 2.03 2.01 1j2gA1 PRO 300 HD2 0.02 0.07 -0.31 -0.04 3.68 3.42 1j2gA1 PRO 300 HD3 0.02 0.06 0.02 -0.04 3.65 3.71 1j2gA1 TYR 301 H -0.48 0.12 0.24 -0.55 8.29 7.62 1j2gA1 TYR 301 HA -0.25 0.22 1.05 -0.75 4.56 4.83 1j2gA1 TYR 301 HB2 -0.71 0.08 0.11 -0.04 3.06 2.51 1j2gA1 TYR 301 HB3 -0.48 0.11 -0.01 -0.04 2.98 2.56 1j2gA1 TYR 301 HD2 -0.05 0.22 -0.14 -0.04 7.15 7.15 1j2gA1 TYR 301 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.73 1j2gA1 GLY 302 H -0.14 0.21 0.27 -0.55 8.43 8.22 1j2gA1 GLY 302 HA2 -0.20 0.11 0.71 -0.51 4.01 4.11 1j2gA1 GLY 302 HA3 -0.18 -0.03 0.40 -0.51 4.01 3.69 1j2gA1 PHE 303 H -0.42 0.26 0.26 -0.55 8.34 7.88 1j2gA1 PHE 303 HA -0.02 0.11 0.51 -0.75 4.62 4.47 1j2gA1 PHE 303 HB2 0.06 0.16 0.24 -0.04 3.15 3.56 1j2gA1 PHE 303 HB3 0.19 0.07 0.00 -0.04 3.06 3.28 1j2gA1 PHE 303 HD2 -0.05 0.05 -0.22 -0.04 7.28 7.03 1j2gA1 PHE 303 HE2 -0.05 -0.01 -0.03 -0.04 7.38 7.25 1j2gA1 PHE 303 HZ -0.03 -0.01 -0.01 -0.04 7.32 7.23 1j2gA1 GLN 304 H 0.16 0.46 0.22 -0.55 8.47 8.77 1j2gA1 GLN 304 HA 0.03 0.16 0.76 -0.75 4.36 4.55 1j2gA1 GLN 304 HB2 -0.01 -0.06 -0.05 -0.04 2.15 1.99 1j2gA1 GLN 304 HB3 -0.01 0.05 -0.08 -0.04 2.02 1.94 1j2gA1 GLN 304 HG2 -0.11 -0.12 -0.14 -0.04 2.40 1.98 1j2gA1 GLN 304 HG3 -0.11 0.14 -0.06 -0.04 2.39 2.32 1j2gA1 GLN 304 HE21 -0.19 -0.02 -0.22 -0.04 6.97 6.50 1j2gA1 GLN 304 HE22 -0.19 0.07 -0.13 -0.04 7.69 7.40 1j2gA1 CYS 305 H 0.16 0.24 0.16 -0.55 8.50 8.51 1j2gA1 CYS 305 HA 0.09 0.41 1.00 -0.75 4.58 5.32 1j2gA1 CYS 305 HB2 0.24 -0.03 0.14 -0.04 2.97 3.28 1j2gA1 CYS 305 HB3 0.33 0.03 0.10 -0.04 2.97 3.40 1j2gA1 PHE 306 H 0.14 0.49 0.30 -0.55 8.34 8.73 1j2gA1 PHE 306 HA 0.16 0.14 0.83 -0.75 4.62 4.99 1j2gA1 PHE 306 HB2 0.05 -0.01 -0.39 -0.04 3.15 2.76 1j2gA1 PHE 306 HB3 0.07 -0.04 -0.08 -0.04 3.06 2.97 1j2gA1 PHE 306 HD2 0.07 0.02 -0.09 -0.04 7.28 7.25 1j2gA1 PHE 306 HE2 0.22 -0.01 -0.03 -0.04 7.38 7.52 1j2gA1 PHE 306 HZ 0.10 -0.01 0.00 -0.04 7.32 7.37 1j2gA1 THR 307 H -0.60 0.24 0.19 -0.55 8.28 7.56 1j2gA1 THR 307 HA 0.11 0.27 1.08 -0.75 4.39 5.09 1j2gA1 THR 307 HB -0.11 -0.02 0.11 -0.04 4.32 4.26 1j2gA1 THR 307 HG23 -0.02 -0.01 -0.24 -0.04 1.22 0.91 1j2gA1 VAL 308 H 0.07 0.86 0.39 -0.55 8.24 9.01 1j2gA1 VAL 308 HA -0.03 0.09 0.87 -0.75 4.13 4.31 1j2gA1 VAL 308 HB 0.15 -0.01 0.17 -0.04 2.12 2.39 1j2gA1 VAL 308 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 1j2gA1 VAL 308 HG23 0.30 0.00 -0.10 -0.04 0.95 1.12 1j2gA1 THR 309 H 0.00 0.12 0.12 -0.55 8.28 7.97 1j2gA1 THR 309 HA 0.01 0.27 0.99 -0.75 4.39 4.91 1j2gA1 THR 309 HB 0.01 0.03 0.22 -0.04 4.32 4.54 1j2gA1 THR 309 HG23 -0.02 0.01 -0.08 -0.04 1.22 1.09 1j2gA1 GLN 310 H 0.01 0.36 0.26 -0.55 8.47 8.55 1j2gA1 GLN 310 HA 0.01 0.15 0.39 -0.75 4.36 4.15 1j2gA1 GLN 310 HB2 0.01 -0.09 0.18 -0.04 2.15 2.21 1j2gA1 GLN 310 HB3 0.01 0.01 0.08 -0.04 2.02 2.07 1j2gA1 GLN 310 HG2 0.01 0.05 0.13 -0.04 2.40 2.55 1j2gA1 GLN 310 HG3 0.01 0.01 0.14 -0.04 2.39 2.51 1j2gA1 GLN 310 HE21 0.00 0.26 0.08 -0.04 6.97 7.27 1j2gA1 GLN 310 HE22 0.01 0.37 0.16 -0.04 7.69 8.20 1j2gA1 GLU 311 H 0.02 -0.01 -0.20 -0.55 8.60 7.86 1j2gA1 GLU 311 HA 0.02 0.09 0.38 -0.75 4.29 4.04 1j2gA1 GLU 311 HB2 0.02 -0.07 -0.01 -0.04 2.09 1.99 1j2gA1 GLU 311 HB3 0.03 0.01 0.01 -0.04 1.99 2.00 1j2gA1 GLU 311 HG2 0.02 0.04 0.04 -0.04 2.34 2.40 1j2gA1 GLU 311 HG3 0.01 -0.03 0.05 -0.04 2.34 2.33 1j2gA1 ASP 312 H 0.04 0.35 -0.57 -0.55 8.40 7.67 1j2gA1 ASP 312 HA 0.09 0.12 0.54 -0.75 4.63 4.62 1j2gA1 ASP 312 HB2 0.06 0.23 0.07 -0.04 2.71 3.03 1j2gA1 ASP 312 HB3 0.18 -0.02 0.05 -0.04 2.70 2.87