============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 7 1.000 6.302 -1.638 9.448 -99.200 -91.000 TYR 10 0.840 16.311 2.591 3.742 -99.200 -91.000 PHE 30 1.000 44.235 -17.071 -2.460 -99.200 -91.000 PHE 35 1.000 36.890 -2.752 -0.336 -99.200 -91.000 TRP 46 1.040 37.937 2.379 10.043 -99.200 -91.000 TRP6 46 1.020 36.727 0.517 9.220 -99.200 -91.000 TYR 55 0.840 27.864 8.022 3.249 -99.200 -91.000 PHE 56 1.000 26.250 5.813 11.486 -99.200 -91.000 TYR 62 0.840 17.507 14.606 4.261 -99.200 -91.000 TYR 68 0.840 5.802 10.391 9.013 -99.200 -91.000 TRP 73 1.040 -1.977 8.955 3.733 -99.200 -91.000 TRP6 73 1.020 -1.742 10.648 2.095 -99.200 -91.000 TYR 78 0.840 2.008 -4.540 7.395 -99.200 -91.000 TRP 95 1.040 24.413 0.297 24.531 -99.200 -91.000 TRP6 95 1.020 23.798 2.528 24.086 -99.200 -91.000 TYR 102 0.840 31.561 10.074 19.986 -99.200 -91.000 PHE 127 1.000 11.651 3.339 22.322 -99.200 -91.000 TYR 144 0.840 10.068 3.812 11.564 -99.200 -91.000 TYR 145 0.840 12.472 10.020 5.970 -99.200 -91.000 PHE 148 1.000 19.367 5.115 7.776 -99.200 -91.000 TYR 156 0.840 25.643 -4.739 9.899 -99.200 -91.000 TYR 169 0.840 22.002 4.214 2.548 -99.200 -91.000 PHE 170 1.000 29.855 -3.350 2.185 -99.200 -91.000 TYR 177 0.840 43.063 -0.468 8.405 -99.200 -91.000 PHE 182 1.000 36.466 -11.669 9.710 -99.200 -91.000 PHE 183 1.000 27.563 -6.982 5.448 -99.200 -91.000 PHE 186 1.000 24.560 -9.319 0.707 -99.200 -91.000 PHE 191 1.000 19.927 -6.601 -0.828 -99.200 -91.000 TYR 200 0.840 34.036 11.523 -0.937 -99.200 -91.000 PHE 209 1.000 31.350 7.661 1.540 -99.200 -91.000 TYR 212 0.840 25.843 -3.402 -2.839 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2blcA1 GLU 2 HA 0.05 -0.06 0.18 -0.75 4.29 3.70 2blcA1 GLU 2 HB2 0.13 0.03 0.02 -0.04 2.09 2.23 2blcA1 GLU 2 HB3 0.15 0.00 -0.13 -0.04 1.99 1.97 2blcA1 GLU 2 HG2 -0.01 0.01 -0.12 -0.04 2.34 2.18 2blcA1 GLU 2 HG3 0.03 -0.07 0.07 -0.04 2.34 2.33 2blcA1 ASN 3 H 0.01 0.12 0.07 -0.55 8.53 8.18 2blcA1 ASN 3 HA 0.02 0.14 0.53 -0.75 4.76 4.70 2blcA1 ASN 3 HB2 -0.00 0.08 0.15 -0.04 2.88 3.06 2blcA1 ASN 3 HB3 -0.01 -0.03 0.24 -0.04 2.79 2.95 2blcA1 ASN 3 HD21 0.03 0.18 -0.03 -0.04 7.03 7.17 2blcA1 ASN 3 HD22 0.02 0.00 -0.16 -0.04 7.74 7.57 2blcA1 LEU 4 H 0.03 0.38 0.32 -0.55 8.37 8.54 2blcA1 LEU 4 HA -0.06 0.07 0.31 -0.75 4.35 3.91 2blcA1 LEU 4 HB2 0.06 0.02 0.11 -0.04 1.64 1.79 2blcA1 LEU 4 HB3 0.13 -0.01 0.02 -0.04 1.64 1.74 2blcA1 LEU 4 HG 0.06 0.21 0.10 -0.04 1.64 1.97 2blcA1 LEU 4 HD13 0.07 -0.01 0.02 -0.04 0.93 0.96 2blcA1 LEU 4 HD23 0.06 -0.01 -0.02 -0.04 0.89 0.88 2blcA1 SER 5 H 0.04 0.15 -0.29 -0.55 8.46 7.81 2blcA1 SER 5 HA 0.09 0.14 0.39 -0.75 4.49 4.36 2blcA1 SER 5 HB2 0.13 0.01 -0.30 -0.04 3.95 3.75 2blcA1 SER 5 HB3 0.09 -0.04 -0.31 -0.04 3.93 3.63 2blcA1 ASP 6 H 0.00 0.23 -0.28 -0.55 8.40 7.81 2blcA1 ASP 6 HA 0.03 0.06 0.48 -0.75 4.63 4.46 2blcA1 ASP 6 HB2 0.01 -0.03 0.07 -0.04 2.71 2.71 2blcA1 ASP 6 HB3 -0.03 0.10 0.17 -0.04 2.70 2.90 2blcA1 VAL 7 H -0.15 0.43 -0.02 -0.55 8.24 7.94 2blcA1 VAL 7 HA -0.30 0.05 0.36 -0.75 4.13 3.48 2blcA1 VAL 7 HB -0.51 -0.02 0.04 -0.04 2.12 1.58 2blcA1 VAL 7 HG13 -1.70 0.01 -0.23 -0.04 0.97 -0.98 2blcA1 VAL 7 HG23 -0.27 -0.01 -0.06 -0.04 0.95 0.57 2blcA1 PHE 8 H -0.08 0.40 -0.31 -0.55 8.34 7.80 2blcA1 PHE 8 HA -0.02 0.27 0.85 -0.75 4.62 4.96 2blcA1 PHE 8 HB2 -0.03 0.03 0.01 -0.04 3.15 3.13 2blcA1 PHE 8 HB3 0.13 -0.03 0.07 -0.04 3.06 3.19 2blcA1 PHE 8 HD2 -0.01 0.06 -0.04 -0.04 7.28 7.25 2blcA1 PHE 8 HE2 -0.22 0.02 -0.08 -0.04 7.38 7.07 2blcA1 PHE 8 HZ 0.01 0.01 -0.07 -0.04 7.32 7.23 2blcA1 ASP 9 H -0.05 0.20 -0.48 -0.55 8.40 7.53 2blcA1 ASP 9 HA -0.03 0.03 0.39 -0.75 4.63 4.27 2blcA1 ASP 9 HB2 -0.22 0.16 -0.03 -0.04 2.71 2.58 2blcA1 ASP 9 HB3 -0.58 -0.15 0.22 -0.04 2.70 2.14 2blcA1 ILE 10 H 0.05 0.48 0.13 -0.55 8.25 8.37 2blcA1 ILE 10 HA -0.10 0.24 0.85 -0.75 4.18 4.41 2blcA1 ILE 10 HB 0.10 0.05 0.32 -0.04 1.89 2.31 2blcA1 ILE 10 HG12 0.00 0.04 -0.10 -0.04 1.49 1.39 2blcA1 ILE 10 HG13 0.10 -0.00 -0.19 -0.04 1.21 1.07 2blcA1 ILE 10 HG23 0.07 -0.07 -0.09 -0.04 0.93 0.79 2blcA1 ILE 10 HD13 0.04 -0.05 -0.08 -0.04 0.88 0.74 2blcA1 TYR 11 H -0.15 0.85 0.51 -0.55 8.29 8.95 2blcA1 TYR 11 HA 0.13 0.00 1.21 -0.75 4.56 5.15 2blcA1 TYR 11 HB2 -0.09 0.01 -0.01 -0.04 3.06 2.92 2blcA1 TYR 11 HB3 0.37 -0.01 0.09 -0.04 2.98 3.39 2blcA1 TYR 11 HD2 -0.01 -0.00 -0.39 -0.04 7.15 6.70 2blcA1 TYR 11 HE2 0.02 -0.00 -0.11 -0.04 6.85 6.72 2blcA1 ALA 12 H 0.39 0.74 0.48 -0.55 8.40 9.46 2blcA1 ALA 12 HA 0.38 0.16 1.14 -0.75 4.34 5.27 2blcA1 ALA 12 HB3 0.24 -0.02 0.03 -0.04 1.41 1.62 2blcA1 ILE 13 H 0.43 0.74 0.35 -0.55 8.25 9.22 2blcA1 ILE 13 HA 0.33 0.26 1.01 -0.75 4.18 5.03 2blcA1 ILE 13 HB 0.25 -0.02 -0.09 -0.04 1.89 2.00 2blcA1 ILE 13 HG12 0.36 -0.03 -0.14 -0.04 1.49 1.64 2blcA1 ILE 13 HG13 0.34 0.11 0.16 -0.04 1.21 1.78 2blcA1 ILE 13 HG23 0.26 -0.00 -0.06 -0.04 0.93 1.10 2blcA1 ILE 13 HD13 -0.10 -0.01 -0.06 -0.04 0.88 0.67 2blcA1 CYS 14 H 0.10 0.77 0.40 -0.55 8.50 9.23 2blcA1 CYS 14 HA 0.11 0.13 0.62 -0.75 4.58 4.69 2blcA1 CYS 14 HB2 -0.15 -0.04 0.05 -0.04 2.97 2.80 2blcA1 CYS 14 HB3 -0.17 0.03 -0.29 -0.04 2.97 2.50 2blcA1 ALA 15 H 0.00 0.28 0.19 -0.55 8.40 8.33 2blcA1 ALA 15 HA -0.17 0.16 0.99 -0.75 4.34 4.56 2blcA1 ALA 15 HB3 0.14 0.00 -0.03 -0.04 1.41 1.49 2blcA1 CYS 16 H -0.14 0.62 0.33 -0.55 8.50 8.76 2blcA1 CYS 16 HA 0.28 0.55 1.13 -0.75 4.58 5.79 2blcA1 CYS 16 HB2 0.21 0.00 -0.12 -0.04 2.97 3.02 2blcA1 CYS 16 HB3 0.28 -0.13 -0.35 -0.04 2.97 2.72 2blcA1 CYS 17 H 0.39 0.44 0.34 -0.55 8.50 9.13 2blcA1 CYS 17 HA 0.26 0.31 1.08 -0.75 4.58 5.48 2blcA1 CYS 17 HB2 0.38 0.33 0.26 -0.04 2.97 3.90 2blcA1 CYS 17 HB3 0.23 -0.14 -0.00 -0.04 2.97 3.02 2blcA1 LYS 18 H 0.00 0.47 0.36 -0.55 8.42 8.70 2blcA1 LYS 18 HA -0.11 0.24 0.67 -0.75 4.32 4.37 2blcA1 LYS 18 HB2 -0.13 -0.04 -0.10 -0.04 1.87 1.57 2blcA1 LYS 18 HB3 -0.16 0.07 0.06 -0.04 1.79 1.71 2blcA1 LYS 18 HG2 -0.73 0.01 -0.13 -0.04 1.46 0.57 2blcA1 LYS 18 HG3 -0.56 -0.00 0.04 -0.04 1.46 0.89 2blcA1 LYS 18 HD2 -0.18 -0.07 -0.13 -0.04 1.69 1.27 2blcA1 LYS 18 HD3 -0.20 0.04 -0.07 -0.04 1.68 1.40 2blcA1 LYS 18 HE2 -0.37 0.01 -0.07 -0.04 2.99 2.52 2blcA1 LYS 18 HE3 -0.39 -0.03 -0.08 -0.04 2.99 2.45 2blcA1 VAL 19 H 0.03 0.22 0.26 -0.55 8.24 8.20 2blcA1 VAL 19 HA 0.15 0.22 0.85 -0.75 4.13 4.59 2blcA1 VAL 19 HB 0.09 0.01 0.12 -0.04 2.12 2.29 2blcA1 VAL 19 HG13 0.17 -0.00 -0.14 -0.04 0.97 0.96 2blcA1 VAL 19 HG23 0.36 -0.02 -0.02 -0.04 0.95 1.24 2blcA1 ALA 20 H 0.09 0.54 0.20 -0.55 8.40 8.68 2blcA1 ALA 20 HA -0.02 0.11 0.58 -0.75 4.34 4.25 2blcA1 ALA 20 HB3 0.01 -0.02 -0.19 -0.04 1.41 1.17 2blcA1 PRO 21 HA -0.03 0.00 0.31 -0.51 4.44 4.22 2blcA1 PRO 21 HB2 -0.04 0.12 0.09 -0.04 2.28 2.42 2blcA1 PRO 21 HB3 -0.07 0.01 0.11 -0.04 2.02 2.04 2blcA1 PRO 21 HG2 -0.03 0.04 0.01 -0.04 2.03 2.01 2blcA1 PRO 21 HG3 -0.05 0.04 0.07 -0.04 2.03 2.05 2blcA1 PRO 21 HD2 -0.04 0.05 0.18 -0.04 3.68 3.83 2blcA1 PRO 21 HD3 -0.05 0.18 0.20 -0.04 3.65 3.93 2blcA1 THR 22 H -0.02 0.06 0.05 -0.55 8.28 7.82 2blcA1 THR 22 HA 0.01 0.29 0.88 -0.75 4.39 4.82 2blcA1 THR 22 HB 0.01 -0.03 0.21 -0.04 4.32 4.47 2blcA1 THR 22 HG23 0.03 0.03 -0.12 -0.04 1.22 1.12 2blcA1 SER 23 H 0.00 -0.15 0.21 -0.55 8.46 7.97 2blcA1 SER 23 HA -0.00 0.17 0.68 -0.75 4.49 4.59 2blcA1 SER 23 HB2 0.00 -0.02 -0.03 -0.04 3.95 3.87 2blcA1 SER 23 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 2blcA1 GLU 24 H 0.01 -0.07 0.16 -0.55 8.60 8.15 2blcA1 GLU 24 HA 0.00 0.09 0.55 -0.75 4.29 4.18 2blcA1 GLY 25 H 0.00 0.28 0.09 -0.55 8.43 8.26 2blcA1 GLY 25 HA2 0.01 0.08 0.43 -0.51 4.01 4.01 2blcA1 GLY 25 HA3 0.01 0.09 0.57 -0.51 4.01 4.17 2blcA1 THR 26 H 0.01 0.21 0.13 -0.55 8.28 8.07 2blcA1 THR 26 HA 0.00 0.18 0.51 -0.75 4.39 4.32 2blcA1 THR 26 HB 0.00 0.06 0.19 -0.04 4.32 4.54 2blcA1 THR 26 HG23 0.01 0.00 0.03 -0.04 1.22 1.22 2blcA1 LYS 27 H -0.01 -0.09 -0.85 -0.55 8.42 6.92 2blcA1 LYS 27 HA -0.04 0.30 0.99 -0.75 4.32 4.82 2blcA1 LYS 27 HB2 0.00 -0.05 -0.02 -0.04 1.87 1.75 2blcA1 LYS 27 HB3 -0.05 0.03 -0.02 -0.04 1.79 1.71 2blcA1 LYS 27 HG2 -0.00 0.01 -0.40 -0.04 1.46 1.03 2blcA1 LYS 27 HG3 0.02 -0.02 -0.08 -0.04 1.46 1.34 2blcA1 LYS 27 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.61 2blcA1 LYS 27 HD3 -0.03 0.06 0.02 -0.04 1.68 1.69 2blcA1 LYS 27 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 2blcA1 LYS 27 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2blcA1 ASN 28 H -0.02 0.02 -0.04 -0.55 8.53 7.94 2blcA1 ASN 28 HA -0.05 0.02 0.33 -0.75 4.76 4.30 2blcA1 ASN 28 HB2 -0.01 -0.06 0.07 -0.04 2.88 2.83 2blcA1 ASN 28 HB3 -0.02 0.09 0.14 -0.04 2.79 2.96 2blcA1 ASN 28 HD21 -0.07 0.04 -0.06 -0.04 7.03 6.90 2blcA1 ASN 28 HD22 -0.03 0.02 -0.03 -0.04 7.74 7.66 2blcA1 GLU 29 H -0.11 0.13 0.14 -0.55 8.60 8.21 2blcA1 GLU 29 HA -0.04 0.19 0.78 -0.75 4.29 4.47 2blcA1 GLU 29 HB2 -0.13 0.01 0.20 -0.04 2.09 2.13 2blcA1 GLU 29 HB3 -0.05 -0.11 0.16 -0.04 1.99 1.95 2blcA1 GLU 29 HG2 -0.04 0.01 -0.10 -0.04 2.34 2.17 2blcA1 GLU 29 HG3 -0.11 0.36 -0.02 -0.04 2.34 2.53 2blcA1 PRO 30 HA -0.23 0.11 0.33 -0.51 4.44 4.14 2blcA1 PRO 30 HB2 -0.75 0.05 0.01 -0.04 2.28 1.54 2blcA1 PRO 30 HB3 -0.28 -0.02 0.03 -0.04 2.02 1.71 2blcA1 PRO 30 HG2 -0.58 0.03 -0.05 -0.04 2.03 1.39 2blcA1 PRO 30 HG3 -0.20 0.03 -0.02 -0.04 2.03 1.80 2blcA1 PRO 30 HD2 -0.04 0.13 0.15 -0.04 3.68 3.87 2blcA1 PRO 30 HD3 -0.09 0.21 -0.42 -0.04 3.65 3.30 2blcA1 PHE 31 H -0.05 0.05 -0.52 -0.55 8.34 7.28 2blcA1 PHE 31 HA -0.02 0.25 0.81 -0.75 4.62 4.91 2blcA1 PHE 31 HB2 -0.02 -0.02 -0.02 -0.04 3.15 3.05 2blcA1 PHE 31 HB3 -0.01 0.01 0.09 -0.04 3.06 3.11 2blcA1 PHE 31 HD2 -0.01 0.02 -0.06 -0.04 7.28 7.19 2blcA1 PHE 31 HE2 -0.01 -0.00 -0.06 -0.04 7.38 7.27 2blcA1 PHE 31 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 2blcA1 SER 32 H -0.01 0.43 -0.20 -0.55 8.46 8.14 2blcA1 SER 32 HA 0.03 0.04 0.36 -0.75 4.49 4.17 2blcA1 SER 32 HB2 -0.03 0.08 0.14 -0.04 3.95 4.10 2blcA1 SER 32 HB3 0.00 0.08 -0.04 -0.04 3.93 3.93 2blcA1 PRO 33 HA 0.03 0.10 0.39 -0.51 4.44 4.46 2blcA1 PRO 33 HB2 0.00 -0.02 0.01 -0.04 2.28 2.23 2blcA1 PRO 33 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 2blcA1 PRO 33 HG2 0.01 -0.00 0.07 -0.04 2.03 2.06 2blcA1 PRO 33 HG3 0.02 0.10 0.08 -0.04 2.03 2.19 2blcA1 PRO 33 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 2blcA1 PRO 33 HD3 0.03 0.14 0.21 -0.04 3.65 4.00 2blcA1 ARG 34 H 0.03 0.05 -0.53 -0.55 8.46 7.46 2blcA1 ARG 34 HA 0.05 0.16 0.86 -0.75 4.34 4.66 2blcA1 ARG 34 HB2 0.05 -0.02 -0.08 -0.04 1.90 1.80 2blcA1 ARG 34 HB3 0.10 -0.01 -0.02 -0.04 1.80 1.83 2blcA1 ARG 34 HG2 0.18 -0.05 -0.60 -0.04 1.67 1.16 2blcA1 ARG 34 HG3 0.06 -0.03 -0.12 -0.04 1.67 1.55 2blcA1 ARG 34 HD2 0.29 -0.05 -0.13 -0.04 3.22 3.28 2blcA1 ARG 34 HD3 0.24 0.10 -0.06 -0.04 3.22 3.46 2blcA1 THR 35 H 0.08 0.21 -0.04 -0.55 8.28 7.98 2blcA1 THR 35 HA -0.05 0.09 0.27 -0.75 4.39 3.95 2blcA1 THR 35 HB 0.09 -0.07 0.08 -0.04 4.32 4.38 2blcA1 THR 35 HG23 -0.32 -0.00 -0.06 -0.04 1.22 0.80 2blcA1 PHE 36 H 0.42 0.07 -0.21 -0.55 8.34 8.07 2blcA1 PHE 36 HA 0.14 0.15 0.39 -0.75 4.62 4.54 2blcA1 PHE 36 HB2 0.19 -0.02 0.06 -0.04 3.15 3.34 2blcA1 PHE 36 HB3 0.25 0.06 -0.16 -0.04 3.06 3.16 2blcA1 PHE 36 HD2 0.04 0.10 -0.03 -0.04 7.28 7.34 2blcA1 PHE 36 HE2 -0.02 0.01 -0.38 -0.04 7.38 6.96 2blcA1 PHE 36 HZ -0.02 -0.00 -0.12 -0.04 7.32 7.14 2blcA1 ARG 37 H 0.23 0.28 0.27 -0.55 8.46 8.69 2blcA1 ARG 37 HA 0.38 0.12 0.74 -0.75 4.34 4.83 2blcA1 ARG 37 HB2 0.33 -0.10 0.14 -0.04 1.90 2.23 2blcA1 ARG 37 HB3 0.25 0.09 -0.24 -0.04 1.80 1.85 2blcA1 ARG 37 HG2 0.15 0.23 -0.06 -0.04 1.67 1.96 2blcA1 ARG 37 HG3 0.29 -0.08 -0.13 -0.04 1.67 1.71 2blcA1 ARG 37 HD2 0.10 -0.05 -0.03 -0.04 3.22 3.19 2blcA1 ARG 37 HD3 0.05 0.11 -0.02 -0.04 3.22 3.32 2blcA1 GLY 38 H 0.27 0.59 0.33 -0.55 8.43 9.07 2blcA1 GLY 38 HA2 0.16 0.07 0.74 -0.51 4.01 4.47 2blcA1 GLY 38 HA3 0.23 0.11 0.31 -0.51 4.01 4.15 2blcA1 LEU 39 H -0.07 0.54 0.51 -0.55 8.37 8.80 2blcA1 LEU 39 HA 0.10 0.30 0.96 -0.75 4.35 4.96 2blcA1 LEU 39 HB2 0.13 -0.04 -0.16 -0.04 1.64 1.53 2blcA1 LEU 39 HB3 -0.01 -0.11 -0.22 -0.04 1.64 1.26 2blcA1 LEU 39 HG 0.14 -0.04 -0.11 -0.04 1.64 1.59 2blcA1 LEU 39 HD13 0.20 0.06 -0.05 -0.04 0.93 1.10 2blcA1 LEU 39 HD23 0.30 -0.04 -0.30 -0.04 0.89 0.81 2blcA1 GLY 40 H -0.21 0.34 0.38 -0.55 8.43 8.39 2blcA1 GLY 40 HA2 -0.28 0.32 0.80 -0.51 4.01 4.34 2blcA1 GLY 40 HA3 -0.18 -0.08 0.30 -0.51 4.01 3.54 2blcA1 ASN 41 H -0.21 0.98 0.20 -0.55 8.53 8.96 2blcA1 ASN 41 HA -0.13 -0.18 0.67 -0.75 4.76 4.37 2blcA1 ASN 41 HB2 -0.12 0.18 -0.13 -0.04 2.88 2.77 2blcA1 ASN 41 HB3 -0.14 0.11 -0.03 -0.04 2.79 2.69 2blcA1 ASN 41 HD21 -0.02 -0.06 -0.12 -0.04 7.03 6.80 2blcA1 ASN 41 HD22 -0.04 0.10 -0.09 -0.04 7.74 7.66 2blcA1 LYS 42 H -0.08 0.09 0.09 -0.55 8.42 7.96 2blcA1 LYS 42 HA -0.06 0.02 0.31 -0.75 4.32 3.83 2blcA1 LYS 42 HB2 -0.07 0.20 0.17 -0.04 1.87 2.13 2blcA1 LYS 42 HB3 -0.05 0.02 0.15 -0.04 1.79 1.86 2blcA1 LYS 42 HG2 -0.05 -0.19 -0.35 -0.04 1.46 0.83 2blcA1 LYS 42 HG3 -0.05 0.10 -0.16 -0.04 1.46 1.31 2blcA1 LYS 42 HD2 -0.03 0.03 -0.00 -0.04 1.69 1.65 2blcA1 LYS 42 HD3 -0.03 -0.05 0.01 -0.04 1.68 1.57 2blcA1 LYS 42 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.85 2blcA1 LYS 42 HE3 -0.02 0.05 -0.05 -0.04 2.99 2.93 2blcA1 GLY 43 H -0.09 -0.04 -0.13 -0.55 8.43 7.62 2blcA1 GLY 43 HA2 -0.09 -0.09 0.24 -0.51 4.01 3.56 2blcA1 GLY 43 HA3 -0.08 0.15 0.45 -0.51 4.01 4.02 2blcA1 THR 44 H -0.15 0.13 -0.62 -0.55 8.28 7.09 2blcA1 THR 44 HA -0.19 0.22 0.76 -0.75 4.39 4.42 2blcA1 THR 44 HB -0.19 -0.05 0.12 -0.04 4.32 4.16 2blcA1 THR 44 HG23 -0.12 0.06 -0.30 -0.04 1.22 0.82 2blcA1 LEU 45 H -0.36 0.16 0.11 -0.55 8.37 7.74 2blcA1 LEU 45 HA -0.66 0.14 0.58 -0.75 4.35 3.66 2blcA1 LEU 45 HB2 -0.78 0.10 0.06 -0.04 1.64 0.98 2blcA1 LEU 45 HB3 -1.82 -0.05 -0.01 -0.04 1.64 -0.28 2blcA1 LEU 45 HG -0.36 -0.00 0.05 -0.04 1.64 1.29 2blcA1 LEU 45 HD13 -0.17 -0.01 -0.05 -0.04 0.93 0.66 2blcA1 LEU 45 HD23 -0.35 0.01 -0.00 -0.04 0.89 0.51 2blcA1 PRO 46 HA -0.24 0.08 0.28 -0.51 4.44 4.04 2blcA1 PRO 46 HB2 0.03 -0.03 -0.14 -0.04 2.28 2.11 2blcA1 PRO 46 HB3 0.02 0.22 -0.08 -0.04 2.02 2.14 2blcA1 PRO 46 HG2 -0.06 0.00 -0.36 -0.04 2.03 1.57 2blcA1 PRO 46 HG3 -0.21 -0.07 -0.28 -0.04 2.03 1.43 2blcA1 PRO 46 HD2 -1.70 0.09 0.01 -0.04 3.68 2.03 2blcA1 PRO 46 HD3 -0.60 0.22 0.08 -0.04 3.65 3.31 2blcA1 TRP 47 H -1.29 -0.02 -0.42 -0.55 7.97 5.70 2blcA1 TRP 47 HA -0.71 0.18 0.68 -0.75 4.62 4.01 2blcA1 TRP 47 HB2 -0.37 -0.07 0.05 -0.04 3.23 2.81 2blcA1 TRP 47 HB3 -1.11 0.01 -0.10 -0.04 3.23 1.99 2blcA1 TRP 47 HD1 -0.12 0.52 -0.22 -0.04 7.22 7.37 2blcA1 TRP 47 HE1 -0.09 -0.07 -0.10 -0.04 10.20 9.90 2blcA1 TRP 47 HE3 -0.23 0.03 -0.16 -0.04 7.59 7.18 2blcA1 TRP 47 HZ2 -0.08 -0.03 -0.08 -0.04 7.44 7.22 2blcA1 TRP 47 HZ3 -0.00 0.03 -0.09 -0.04 7.13 7.02 2blcA1 TRP 47 HH2 -0.05 0.29 -0.24 -0.04 7.19 7.15 2blcA1 LYS 48 H 0.12 0.08 0.06 -0.55 8.42 8.12 2blcA1 LYS 48 HA -0.04 0.22 0.67 -0.75 4.32 4.42 2blcA1 CYS 49 H 0.02 0.14 0.09 -0.55 8.50 8.20 2blcA1 CYS 49 HA 0.06 0.03 0.28 -0.75 4.58 4.20 2blcA1 CYS 49 HB2 0.01 0.06 0.11 -0.04 2.97 3.12 2blcA1 CYS 49 HB3 0.04 -0.02 0.16 -0.04 2.97 3.11 2blcA1 ASN 50 H 0.22 0.16 0.15 -0.55 8.53 8.51 2blcA1 ASN 50 HA 0.08 0.12 0.73 -0.75 4.76 4.94 2blcA1 ASN 50 HB2 0.02 0.20 0.06 -0.04 2.88 3.12 2blcA1 ASN 50 HB3 0.11 -0.03 0.16 -0.04 2.79 2.99 2blcA1 ASN 50 HD21 -0.14 0.02 -0.08 -0.04 7.03 6.78 2blcA1 ASN 50 HD22 -0.27 0.12 -0.05 -0.04 7.74 7.49 2blcA1 SER 51 H 0.06 0.28 0.11 -0.55 8.46 8.37 2blcA1 SER 51 HA 0.08 0.12 0.34 -0.75 4.49 4.28 2blcA1 SER 51 HB2 0.06 0.05 0.00 -0.04 3.95 4.03 2blcA1 SER 51 HB3 0.06 0.09 0.05 -0.04 3.93 4.08 2blcA1 VAL 52 H 0.06 0.08 -0.13 -0.55 8.24 7.70 2blcA1 VAL 52 HA 0.08 0.15 0.40 -0.75 4.13 4.00 2blcA1 VAL 52 HB 0.06 -0.03 0.00 -0.04 2.12 2.11 2blcA1 VAL 52 HG13 0.12 0.02 -0.15 -0.04 0.97 0.91 2blcA1 VAL 52 HG23 0.10 0.02 -0.03 -0.04 0.95 1.00 2blcA1 ASP 53 H 0.07 0.07 -0.23 -0.55 8.40 7.76 2blcA1 ASP 53 HA 0.24 0.08 0.42 -0.75 4.63 4.62 2blcA1 ASP 53 HB2 0.02 -0.01 -0.02 -0.04 2.71 2.66 2blcA1 ASP 53 HB3 0.08 0.07 0.02 -0.04 2.70 2.82 2blcA1 MET 54 H 0.11 0.51 -0.17 -0.55 8.47 8.37 2blcA1 MET 54 HA 0.15 0.04 0.31 -0.75 4.52 4.26 2blcA1 MET 54 HB2 0.08 0.06 0.04 -0.04 2.15 2.29 2blcA1 MET 54 HB3 0.09 0.01 0.03 -0.04 2.03 2.11 2blcA1 MET 54 HG2 0.11 0.03 -0.13 -0.04 2.63 2.60 2blcA1 MET 54 HG3 0.05 0.00 -0.01 -0.04 2.56 2.56 2blcA1 MET 54 HE3 0.04 -0.02 -0.18 -0.04 2.10 1.90 2blcA1 LYS 55 H 0.10 0.44 -0.36 -0.55 8.42 8.04 2blcA1 LYS 55 HA 0.05 0.05 0.42 -0.75 4.32 4.09 2blcA1 LYS 55 HB2 0.06 0.06 0.12 -0.04 1.87 2.07 2blcA1 LYS 55 HB3 0.05 0.10 0.18 -0.04 1.79 2.08 2blcA1 LYS 55 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.26 2blcA1 LYS 55 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 2blcA1 LYS 55 HD2 0.05 -0.02 -0.02 -0.04 1.69 1.67 2blcA1 LYS 55 HD3 0.05 -0.02 -0.01 -0.04 1.68 1.65 2blcA1 LYS 55 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.94 2blcA1 LYS 55 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2blcA1 TYR 56 H 0.11 0.42 -0.12 -0.55 8.29 8.15 2blcA1 TYR 56 HA -0.23 -0.01 0.35 -0.75 4.56 3.92 2blcA1 TYR 56 HB2 -0.48 0.04 0.12 -0.04 3.06 2.69 2blcA1 TYR 56 HB3 -0.12 0.09 0.21 -0.04 2.98 3.12 2blcA1 TYR 56 HD2 -0.38 0.01 -0.08 -0.04 7.15 6.66 2blcA1 TYR 56 HE2 -0.13 0.01 -0.10 -0.04 6.85 6.58 2blcA1 PHE 57 H 0.30 0.78 -0.01 -0.55 8.34 8.85 2blcA1 PHE 57 HA -0.17 -0.05 0.27 -0.75 4.62 3.92 2blcA1 PHE 57 HB2 0.07 -0.06 0.01 -0.04 3.15 3.13 2blcA1 PHE 57 HB3 0.01 0.07 0.05 -0.04 3.06 3.16 2blcA1 PHE 57 HD2 -0.02 0.01 -0.14 -0.04 7.28 7.08 2blcA1 PHE 57 HE2 -0.01 0.02 -0.10 -0.04 7.38 7.25 2blcA1 PHE 57 HZ -0.00 -0.00 -0.08 -0.04 7.32 7.19 2blcA1 ARG 58 H 0.07 0.49 -0.39 -0.55 8.46 8.08 2blcA1 ARG 58 HA -0.27 0.02 0.39 -0.75 4.34 3.73 2blcA1 ARG 58 HB2 0.09 -0.02 0.08 -0.04 1.90 2.00 2blcA1 ARG 58 HB3 0.02 0.07 0.16 -0.04 1.80 2.01 2blcA1 ARG 58 HG2 -0.03 -0.03 -0.21 -0.04 1.67 1.36 2blcA1 ARG 58 HG3 -0.03 0.02 -0.01 -0.04 1.67 1.61 2blcA1 ARG 58 HD2 0.03 -0.01 -0.04 -0.04 3.22 3.16 2blcA1 ARG 58 HD3 0.07 0.01 -0.02 -0.04 3.22 3.25 2blcA1 SER 59 H -0.17 0.67 -0.00 -0.55 8.46 8.42 2blcA1 SER 59 HA -0.11 0.02 0.48 -0.75 4.49 4.13 2blcA1 SER 59 HB2 -0.11 -0.08 0.06 -0.04 3.95 3.78 2blcA1 SER 59 HB3 -0.11 0.05 0.11 -0.04 3.93 3.93 2blcA1 VAL 60 H -0.51 0.61 -0.01 -0.55 8.24 7.78 2blcA1 VAL 60 HA -0.30 -0.02 0.35 -0.75 4.13 3.41 2blcA1 VAL 60 HB -0.74 0.07 0.06 -0.04 2.12 1.46 2blcA1 VAL 60 HG13 -0.94 -0.01 -0.17 -0.04 0.97 -0.20 2blcA1 VAL 60 HG23 -0.87 -0.02 -0.04 -0.04 0.95 -0.01 2blcA1 THR 61 H -0.79 0.66 -0.07 -0.55 8.28 7.53 2blcA1 THR 61 HA -1.13 0.03 0.31 -0.75 4.39 2.84 2blcA1 THR 61 HB -0.47 -0.04 0.01 -0.04 4.32 3.78 2blcA1 THR 61 HG23 -1.27 -0.04 -0.04 -0.04 1.22 -0.16 2blcA1 THR 62 H -0.24 0.27 -0.57 -0.55 8.28 7.19 2blcA1 THR 62 HA -0.06 0.15 0.78 -0.75 4.39 4.51 2blcA1 THR 62 HB -0.07 0.03 0.18 -0.04 4.32 4.42 2blcA1 THR 62 HG23 -0.03 -0.03 -0.01 -0.04 1.22 1.10 2blcA1 TYR 63 H 0.04 0.57 0.09 -0.55 8.29 8.45 2blcA1 TYR 63 HA -0.06 -0.09 0.36 -0.75 4.56 4.02 2blcA1 TYR 63 HB2 -0.07 0.06 0.13 -0.04 3.06 3.14 2blcA1 TYR 63 HB3 0.00 0.04 0.11 -0.04 2.98 3.09 2blcA1 TYR 63 HD2 0.03 0.01 -0.10 -0.04 7.15 7.05 2blcA1 TYR 63 HE2 0.01 -0.05 -0.08 -0.04 6.85 6.68 2blcA1 VAL 64 H -0.70 0.18 0.25 -0.55 8.24 7.42 2blcA1 VAL 64 HA -0.84 0.19 0.87 -0.75 4.13 3.60 2blcA1 VAL 64 HB -0.60 -0.12 -0.12 -0.04 2.12 1.24 2blcA1 VAL 64 HG13 -0.14 0.11 -0.27 -0.04 0.97 0.62 2blcA1 VAL 64 HG23 -0.32 0.01 -0.00 -0.04 0.95 0.60 2blcA1 ASP 65 H -1.46 0.25 -0.01 -0.55 8.40 6.64 2blcA1 ASP 65 HA -0.35 0.19 0.94 -0.75 4.63 4.66 2blcA1 ASP 65 HB2 -0.03 0.11 -0.08 -0.04 2.71 2.67 2blcA1 ASP 65 HB3 -0.04 0.00 0.16 -0.04 2.70 2.79 2blcA1 GLU 66 H -0.23 0.28 0.04 -0.55 8.60 8.15 2blcA1 GLU 66 HA -0.14 0.10 0.30 -0.75 4.29 3.79 2blcA1 GLU 66 HB2 -0.07 -0.02 0.02 -0.04 2.09 1.98 2blcA1 GLU 66 HB3 -0.08 0.05 0.06 -0.04 1.99 1.98 2blcA1 GLU 66 HG2 -0.16 -0.01 0.11 -0.04 2.34 2.25 2blcA1 GLU 66 HG3 -0.09 0.03 0.06 -0.04 2.34 2.29 2blcA1 SER 67 H -0.05 0.05 -0.34 -0.55 8.46 7.58 2blcA1 SER 67 HA -0.01 0.09 0.44 -0.75 4.49 4.25 2blcA1 SER 67 HB2 0.02 -0.02 0.07 -0.04 3.95 3.98 2blcA1 SER 67 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 2blcA1 LYS 68 H 0.05 0.14 -0.05 -0.55 8.42 8.01 2blcA1 LYS 68 HA 0.06 0.03 0.39 -0.75 4.32 4.04 2blcA1 LYS 68 HB2 0.29 0.09 0.05 -0.04 1.87 2.25 2blcA1 LYS 68 HB3 0.15 0.03 0.13 -0.04 1.79 2.05 2blcA1 LYS 68 HG2 0.09 -0.00 0.01 -0.04 1.46 1.52 2blcA1 LYS 68 HG3 0.11 -0.09 0.07 -0.04 1.46 1.50 2blcA1 LYS 68 HD2 0.25 0.03 0.00 -0.04 1.69 1.92 2blcA1 LYS 68 HD3 0.15 0.04 0.01 -0.04 1.68 1.83 2blcA1 LYS 68 HE2 0.10 -0.01 -0.01 -0.04 2.99 3.03 2blcA1 LYS 68 HE3 0.13 -0.03 -0.00 -0.04 2.99 3.04 2blcA1 TYR 69 H 0.13 0.27 -0.78 -0.55 8.29 7.36 2blcA1 TYR 69 HA 0.09 0.11 0.40 -0.75 4.56 4.41 2blcA1 TYR 69 HB2 -0.04 -0.03 0.02 -0.04 3.06 2.97 2blcA1 TYR 69 HB3 -0.09 0.11 0.15 -0.04 2.98 3.11 2blcA1 TYR 69 HD2 -0.04 0.01 -0.02 -0.04 7.15 7.06 2blcA1 TYR 69 HE2 -0.13 0.15 -0.02 -0.04 6.85 6.80 2blcA1 GLU 70 H -0.13 0.32 0.02 -0.55 8.60 8.27 2blcA1 GLU 70 HA -0.68 0.03 0.38 -0.75 4.29 3.27 2blcA1 GLU 70 HB2 -0.35 0.06 0.15 -0.04 2.09 1.91 2blcA1 GLU 70 HB3 -1.04 -0.01 -0.01 -0.04 1.99 0.90 2blcA1 GLU 70 HG2 -0.20 0.07 0.15 -0.04 2.34 2.32 2blcA1 GLU 70 HG3 -0.36 -0.00 0.07 -0.04 2.34 2.01 2blcA1 LYS 71 H -0.16 0.18 -0.26 -0.55 8.42 7.63 2blcA1 LYS 71 HA 0.17 -0.00 0.40 -0.75 4.32 4.14 2blcA1 LYS 71 HB2 0.06 -0.05 0.09 -0.04 1.87 1.93 2blcA1 LYS 71 HB3 0.01 0.16 0.06 -0.04 1.79 1.98 2blcA1 LYS 71 HG2 0.04 0.06 -0.12 -0.04 1.46 1.40 2blcA1 LYS 71 HG3 0.13 -0.04 0.08 -0.04 1.46 1.59 2blcA1 LYS 71 HD2 0.08 -0.04 0.01 -0.04 1.69 1.71 2blcA1 LYS 71 HD3 0.05 0.02 -0.00 -0.04 1.68 1.71 2blcA1 LYS 71 HE2 0.06 -0.02 0.01 -0.04 2.99 3.00 2blcA1 LYS 71 HE3 0.05 -0.02 -0.00 -0.04 2.99 2.97 2blcA1 LEU 72 H -0.19 0.47 -0.23 -0.55 8.37 7.87 2blcA1 LEU 72 HA -0.12 0.03 0.55 -0.75 4.35 4.06 2blcA1 LEU 72 HB2 -0.25 0.08 0.24 -0.04 1.64 1.67 2blcA1 LEU 72 HB3 -0.19 0.06 0.12 -0.04 1.64 1.58 2blcA1 LEU 72 HG -0.01 0.26 0.18 -0.04 1.64 2.03 2blcA1 LEU 72 HD13 -0.18 -0.00 0.02 -0.04 0.93 0.73 2blcA1 LEU 72 HD23 -0.10 -0.04 -0.00 -0.04 0.89 0.71 2blcA1 LYS 73 H -0.64 0.54 0.06 -0.55 8.42 7.83 2blcA1 LYS 73 HA -0.33 0.07 0.41 -0.75 4.32 3.71 2blcA1 LYS 73 HB2 -1.19 -0.01 0.02 -0.04 1.87 0.65 2blcA1 LYS 73 HB3 -0.68 0.05 0.20 -0.04 1.79 1.32 2blcA1 LYS 73 HG2 -0.18 -0.03 -0.19 -0.04 1.46 1.01 2blcA1 LYS 73 HG3 -0.18 0.03 -0.02 -0.04 1.46 1.25 2blcA1 LYS 73 HD2 -0.18 -0.01 -0.03 -0.04 1.69 1.43 2blcA1 LYS 73 HD3 -0.46 -0.03 -0.01 -0.04 1.68 1.14 2blcA1 LYS 73 HE2 -0.05 -0.00 -0.06 -0.04 2.99 2.84 2blcA1 LYS 73 HE3 -0.03 0.02 -0.04 -0.04 2.99 2.91 2blcA1 TRP 74 H -0.15 0.81 -0.00 -0.55 7.97 8.07 2blcA1 TRP 74 HA -0.07 -0.02 0.41 -0.75 4.62 4.18 2blcA1 TRP 74 HB2 -0.08 0.09 0.13 -0.04 3.23 3.33 2blcA1 TRP 74 HB3 -0.06 -0.04 -0.01 -0.04 3.23 3.08 2blcA1 TRP 74 HD1 -0.05 0.00 -0.00 -0.04 7.22 7.13 2blcA1 TRP 74 HE1 -0.03 -0.01 -0.02 -0.04 10.20 10.10 2blcA1 TRP 74 HE3 -0.05 0.02 -0.06 -0.04 7.59 7.47 2blcA1 TRP 74 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 2blcA1 TRP 74 HZ3 -0.02 -0.02 -0.04 -0.04 7.13 7.01 2blcA1 TRP 74 HH2 -0.01 -0.02 -0.02 -0.04 7.19 7.10 2blcA1 LYS 75 H 0.06 0.43 -0.30 -0.55 8.42 8.05 2blcA1 LYS 75 HA 0.03 -0.06 0.40 -0.75 4.32 3.94 2blcA1 LYS 75 HB2 -0.01 0.01 0.20 -0.04 1.87 2.03 2blcA1 LYS 75 HB3 -0.09 0.24 0.27 -0.04 1.79 2.18 2blcA1 LYS 75 HG2 -0.14 0.01 -0.14 -0.04 1.46 1.16 2blcA1 LYS 75 HG3 -0.05 -0.12 0.06 -0.04 1.46 1.32 2blcA1 LYS 75 HD2 -0.11 -0.10 -0.09 -0.04 1.69 1.35 2blcA1 LYS 75 HD3 -0.05 -0.08 0.01 -0.04 1.68 1.51 2blcA1 LYS 75 HE2 -0.12 -0.03 0.13 -0.04 2.99 2.93 2blcA1 LYS 75 HE3 -0.21 0.29 0.16 -0.04 2.99 3.19 2blcA1 ARG 76 H -0.07 0.58 -0.06 -0.55 8.46 8.35 2blcA1 ARG 76 HA -0.10 -0.00 0.52 -0.75 4.34 4.00 2blcA1 ARG 76 HB2 -0.04 0.04 0.21 -0.04 1.90 2.07 2blcA1 ARG 76 HB3 0.08 -0.01 0.05 -0.04 1.80 1.87 2blcA1 ARG 76 HG2 -0.47 -0.05 0.02 -0.04 1.67 1.13 2blcA1 ARG 76 HG3 -0.25 0.04 0.13 -0.04 1.67 1.54 2blcA1 ARG 76 HD2 -0.15 -0.07 -0.03 -0.04 3.22 2.93 2blcA1 ARG 76 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 2blcA1 GLU 77 H 0.04 0.74 0.07 -0.55 8.60 8.91 2blcA1 GLU 77 HA 0.08 0.00 0.37 -0.75 4.29 3.99 2blcA1 GLU 77 HB2 0.15 0.06 0.18 -0.04 2.09 2.45 2blcA1 GLU 77 HB3 0.10 -0.08 0.02 -0.04 1.99 1.99 2blcA1 GLU 77 HG2 0.07 -0.03 0.05 -0.04 2.34 2.38 2blcA1 GLU 77 HG3 0.05 0.11 0.06 -0.04 2.34 2.52 2blcA1 ARG 78 H 0.07 0.68 -0.30 -0.55 8.46 8.36 2blcA1 ARG 78 HA 0.01 -0.07 0.38 -0.75 4.34 3.91 2blcA1 ARG 78 HB2 0.01 -0.00 0.13 -0.04 1.90 2.00 2blcA1 ARG 78 HB3 0.04 0.19 0.23 -0.04 1.80 2.21 2blcA1 ARG 78 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.61 2blcA1 ARG 78 HG3 -0.00 -0.04 -0.14 -0.04 1.67 1.45 2blcA1 ARG 78 HD2 -0.04 -0.04 0.02 -0.04 3.22 3.13 2blcA1 ARG 78 HD3 -0.05 0.00 0.01 -0.04 3.22 3.14 2blcA1 TYR 79 H 0.12 0.63 0.08 -0.55 8.29 8.57 2blcA1 TYR 79 HA -0.01 -0.09 0.35 -0.75 4.56 4.06 2blcA1 TYR 79 HB2 -0.08 -0.06 0.13 -0.04 3.06 3.00 2blcA1 TYR 79 HB3 -0.10 0.13 0.21 -0.04 2.98 3.18 2blcA1 TYR 79 HD2 0.07 0.03 -0.12 -0.04 7.15 7.08 2blcA1 TYR 79 HE2 0.16 0.01 -0.08 -0.04 6.85 6.89 2blcA1 LEU 80 H 0.16 0.82 -0.21 -0.55 8.37 8.59 2blcA1 LEU 80 HA -0.01 -0.05 0.37 -0.75 4.35 3.91 2blcA1 LEU 80 HB2 0.11 0.16 0.14 -0.04 1.64 2.01 2blcA1 LEU 80 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.58 2blcA1 LEU 80 HG 0.15 -0.08 0.05 -0.04 1.64 1.72 2blcA1 LEU 80 HD13 0.39 -0.00 -0.02 -0.04 0.93 1.26 2blcA1 LEU 80 HD23 0.11 0.02 0.03 -0.04 0.89 1.00 2blcA1 ARG 81 H -0.01 0.51 -0.04 -0.55 8.46 8.37 2blcA1 ARG 81 HA -0.03 0.03 0.45 -0.75 4.34 4.03 2blcA1 ARG 81 HB2 -0.02 0.11 0.22 -0.04 1.90 2.17 2blcA1 ARG 81 HB3 -0.02 -0.09 0.02 -0.04 1.80 1.67 2blcA1 ARG 81 HG2 -0.00 -0.06 0.05 -0.04 1.67 1.62 2blcA1 ARG 81 HG3 0.01 0.09 0.08 -0.04 1.67 1.81 2blcA1 ARG 81 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 2blcA1 ARG 81 HD3 0.01 -0.07 0.00 -0.04 3.22 3.12 2blcA1 MET 82 H -0.09 0.35 -0.02 -0.55 8.47 8.16 2blcA1 MET 82 HA -0.07 -0.08 0.31 -0.75 4.52 3.92 2blcA1 MET 82 HB2 -0.22 0.19 0.04 -0.04 2.15 2.12 2blcA1 MET 82 HB3 -0.09 -0.10 0.07 -0.04 2.03 1.86 2blcA1 MET 82 HG2 -0.05 -0.09 0.05 -0.04 2.63 2.50 2blcA1 MET 82 HG3 -0.06 0.24 0.03 -0.04 2.56 2.72 2blcA1 MET 82 HE3 0.03 0.00 -0.09 -0.04 2.10 2.00 2blcA1 GLU 83 H -0.18 0.31 -1.03 -0.55 8.60 7.16 2blcA1 GLU 83 HA -0.10 0.06 0.55 -0.75 4.29 4.05 2blcA1 GLU 83 HB2 -0.20 0.25 0.09 -0.04 2.09 2.19 2blcA1 GLU 83 HB3 -0.07 -0.09 0.08 -0.04 1.99 1.87 2blcA1 GLU 83 HG2 -0.10 -0.05 -0.01 -0.04 2.34 2.14 2blcA1 GLU 83 HG3 -0.42 0.05 -0.06 -0.04 2.34 1.87 2blcA1 LYS 106 HA -0.07 -0.12 0.20 -0.75 4.32 3.57 2blcA1 LYS 106 HB2 -0.05 0.02 -0.07 -0.04 1.87 1.73 2blcA1 LYS 106 HB3 -0.04 -0.04 0.03 -0.04 1.79 1.70 2blcA1 LYS 106 HG2 -0.03 0.02 -0.03 -0.04 1.46 1.38 2blcA1 LYS 106 HG3 -0.02 0.00 -0.12 -0.04 1.46 1.28 2blcA1 LYS 106 HD2 -0.00 0.00 -0.02 -0.04 1.69 1.63 2blcA1 LYS 106 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 2blcA1 LYS 106 HE2 -0.02 -0.02 0.04 -0.04 2.99 2.95 2blcA1 LYS 106 HE3 -0.01 0.03 0.05 -0.04 2.99 3.02 2blcA1 LEU 107 H -0.13 0.03 0.07 -0.55 8.37 7.80 2blcA1 LEU 107 HA -0.17 0.21 0.72 -0.75 4.35 4.35 2blcA1 LEU 107 HB2 -0.28 -0.02 0.03 -0.04 1.64 1.33 2blcA1 LEU 107 HB3 -0.23 -0.07 0.09 -0.04 1.64 1.40 2blcA1 LEU 107 HG -0.23 0.02 -0.26 -0.04 1.64 1.14 2blcA1 LEU 107 HD13 -0.49 0.03 -0.17 -0.04 0.93 0.27 2blcA1 LEU 107 HD23 -0.33 -0.04 -0.18 -0.04 0.89 0.30 2blcA1 GLN 108 H -0.04 0.30 0.29 -0.55 8.47 8.48 2blcA1 GLN 108 HA -0.03 0.22 0.84 -0.75 4.36 4.63 2blcA1 GLN 108 HB2 0.03 -0.02 -0.01 -0.04 2.15 2.11 2blcA1 GLN 108 HB3 0.02 0.09 0.11 -0.04 2.02 2.20 2blcA1 GLN 108 HG2 -0.03 0.11 -0.17 -0.04 2.40 2.27 2blcA1 GLN 108 HG3 -0.02 -0.03 -0.55 -0.04 2.39 1.74 2blcA1 GLN 108 HE21 0.01 -0.10 -0.11 -0.04 6.97 6.72 2blcA1 GLN 108 HE22 -0.01 0.05 -0.11 -0.04 7.69 7.58 2blcA1 ASN 109 H 0.07 0.33 0.27 -0.55 8.53 8.66 2blcA1 ASN 109 HA 0.20 -0.03 0.89 -0.75 4.76 5.06 2blcA1 ASN 109 HB2 0.20 0.19 0.11 -0.04 2.88 3.34 2blcA1 ASN 109 HB3 0.28 0.04 0.16 -0.04 2.79 3.23 2blcA1 ASN 109 HD21 0.23 0.29 -0.44 -0.04 7.03 7.08 2blcA1 ASN 109 HD22 0.14 0.58 -0.25 -0.04 7.74 8.18 2blcA1 VAL 110 H 0.05 0.58 0.51 -0.55 8.24 8.84 2blcA1 VAL 110 HA 0.02 0.24 0.98 -0.75 4.13 4.61 2blcA1 VAL 110 HB -0.24 -0.08 0.15 -0.04 2.12 1.91 2blcA1 VAL 110 HG13 -0.13 -0.00 -0.13 -0.04 0.97 0.66 2blcA1 VAL 110 HG23 -0.29 0.01 -0.12 -0.04 0.95 0.51 2blcA1 VAL 111 H 0.05 0.69 0.31 -0.55 8.24 8.74 2blcA1 VAL 111 HA 0.15 0.25 0.96 -0.75 4.13 4.73 2blcA1 VAL 111 HB 0.17 -0.05 -0.02 -0.04 2.12 2.17 2blcA1 VAL 111 HG13 0.10 0.01 -0.15 -0.04 0.97 0.89 2blcA1 VAL 111 HG23 0.11 -0.02 -0.10 -0.04 0.95 0.91 2blcA1 VAL 112 H 0.09 0.60 0.37 -0.55 8.24 8.76 2blcA1 VAL 112 HA -0.00 0.31 1.03 -0.75 4.13 4.71 2blcA1 VAL 112 HB 0.01 -0.08 0.10 -0.04 2.12 2.11 2blcA1 VAL 112 HG13 -0.04 -0.04 -0.19 -0.04 0.97 0.67 2blcA1 VAL 112 HG23 -0.05 0.03 -0.25 -0.04 0.95 0.65 2blcA1 MET 113 H -0.01 0.62 0.37 -0.55 8.47 8.91 2blcA1 MET 113 HA -0.02 0.27 0.88 -0.75 4.52 4.89 2blcA1 MET 113 HB2 0.08 -0.04 0.04 -0.04 2.15 2.19 2blcA1 MET 113 HB3 0.09 0.04 -0.22 -0.04 2.03 1.90 2blcA1 MET 113 HG2 0.09 0.11 0.04 -0.04 2.63 2.84 2blcA1 MET 113 HG3 0.28 -0.06 -0.12 -0.04 2.56 2.61 2blcA1 MET 113 HE3 0.18 -0.00 -0.14 -0.04 2.10 2.09 2blcA1 GLY 114 H -0.04 0.48 0.62 -0.55 8.43 8.95 2blcA1 GLY 114 HA2 -0.02 0.21 0.74 -0.51 4.01 4.43 2blcA1 GLY 114 HA3 -0.02 -0.18 0.45 -0.51 4.01 3.75 2blcA1 ARG 115 H 0.02 0.31 0.32 -0.55 8.46 8.56 2blcA1 ARG 115 HA 0.16 0.15 0.40 -0.75 4.34 4.30 2blcA1 ARG 115 HB2 0.03 0.14 0.31 -0.04 1.90 2.34 2blcA1 ARG 115 HB3 0.05 -0.06 0.15 -0.04 1.80 1.90 2blcA1 ARG 115 HG2 0.15 0.06 0.07 -0.04 1.67 1.91 2blcA1 ARG 115 HG3 0.05 -0.11 0.08 -0.04 1.67 1.65 2blcA1 ARG 115 HD2 0.09 0.01 -0.26 -0.04 3.22 3.02 2blcA1 ARG 115 HD3 0.09 0.06 -0.03 -0.04 3.22 3.31 2blcA1 SER 116 H 0.03 0.01 -0.09 -0.55 8.46 7.86 2blcA1 SER 116 HA 0.02 0.16 0.36 -0.75 4.49 4.28 2blcA1 SER 116 HB2 -0.01 -0.17 0.09 -0.04 3.95 3.83 2blcA1 SER 116 HB3 -0.02 0.10 -0.01 -0.04 3.93 3.96 2blcA1 ASN 117 H 0.02 -0.10 -0.21 -0.55 8.53 7.69 2blcA1 ASN 117 HA -0.04 0.10 0.32 -0.75 4.76 4.38 2blcA1 ASN 117 HB2 -0.03 -0.26 -0.11 -0.04 2.88 2.44 2blcA1 ASN 117 HB3 0.03 0.10 0.01 -0.04 2.79 2.89 2blcA1 ASN 117 HD21 -0.02 0.15 -0.16 -0.04 7.03 6.96 2blcA1 ASN 117 HD22 -0.01 0.18 -0.30 -0.04 7.74 7.57 2blcA1 TRP 118 H 0.22 0.49 -0.24 -0.55 7.97 7.89 2blcA1 TRP 118 HA -0.03 0.06 0.35 -0.75 4.62 4.25 2blcA1 TRP 118 HB2 -0.02 -0.01 -0.05 -0.04 3.23 3.12 2blcA1 TRP 118 HB3 -0.02 -0.01 0.13 -0.04 3.23 3.28 2blcA1 TRP 118 HD1 -0.01 -0.05 -0.09 -0.04 7.22 7.02 2blcA1 TRP 118 HE1 -0.01 -0.04 -0.10 -0.04 10.20 10.00 2blcA1 TRP 118 HE3 0.00 0.00 -0.07 -0.04 7.59 7.48 2blcA1 TRP 118 HZ2 -0.00 -0.06 -0.10 -0.04 7.44 7.23 2blcA1 TRP 118 HZ3 0.02 -0.04 -0.05 -0.04 7.13 7.02 2blcA1 TRP 118 HH2 0.01 -0.01 -0.13 -0.04 7.19 7.01 2blcA1 GLU 119 H 0.07 0.57 -0.08 -0.55 8.60 8.61 2blcA1 GLU 119 HA -0.36 0.06 0.37 -0.75 4.29 3.60 2blcA1 GLU 119 HB2 -0.02 0.01 0.13 -0.04 2.09 2.17 2blcA1 GLU 119 HB3 -0.07 -0.02 0.05 -0.04 1.99 1.91 2blcA1 GLU 119 HG2 0.03 0.00 0.01 -0.04 2.34 2.33 2blcA1 GLU 119 HG3 0.18 0.05 0.06 -0.04 2.34 2.58 2blcA1 SER 120 H -0.10 0.25 -0.47 -0.55 8.46 7.58 2blcA1 SER 120 HA -0.12 0.01 0.37 -0.75 4.49 4.00 2blcA1 SER 120 HB2 -0.13 0.20 0.15 -0.04 3.95 4.14 2blcA1 SER 120 HB3 -0.09 -0.07 0.10 -0.04 3.93 3.83 2blcA1 ILE 121 H -0.25 0.33 -0.40 -0.55 8.25 7.38 2blcA1 ILE 121 HA -0.21 0.05 0.61 -0.75 4.18 3.88 2blcA1 ILE 121 HB -0.35 0.10 0.09 -0.04 1.89 1.69 2blcA1 ILE 121 HG12 -0.16 -0.05 -0.06 -0.04 1.49 1.17 2blcA1 ILE 121 HG13 -0.14 0.08 -0.04 -0.04 1.21 1.07 2blcA1 ILE 121 HG23 -0.15 0.03 -0.23 -0.04 0.93 0.54 2blcA1 ILE 121 HD13 0.01 -0.04 -0.11 -0.04 0.88 0.71 2blcA1 PRO 122 HA -0.08 0.03 0.38 -0.51 4.44 4.26 2blcA1 PRO 122 HB2 0.26 -0.01 -0.07 -0.04 2.28 2.42 2blcA1 PRO 122 HB3 0.05 -0.03 0.07 -0.04 2.02 2.07 2blcA1 PRO 122 HG2 -0.08 -0.01 0.06 -0.04 2.03 1.97 2blcA1 PRO 122 HG3 -0.07 0.08 0.09 -0.04 2.03 2.09 2blcA1 PRO 122 HD2 -0.27 0.04 0.16 -0.04 3.68 3.57 2blcA1 PRO 122 HD3 -0.18 0.36 0.35 -0.04 3.65 4.14 2blcA1 LYS 123 H -0.06 0.11 0.17 -0.55 8.42 8.08 2blcA1 LYS 123 HA -0.11 0.13 0.43 -0.75 4.32 4.01 2blcA1 LYS 123 HB2 -0.04 -0.05 0.12 -0.04 1.87 1.86 2blcA1 LYS 123 HB3 -0.04 0.05 0.07 -0.04 1.79 1.83 2blcA1 LYS 123 HG2 -0.05 -0.00 0.06 -0.04 1.46 1.42 2blcA1 LYS 123 HG3 -0.12 0.07 0.08 -0.04 1.46 1.45 2blcA1 LYS 123 HD2 -0.08 -0.04 0.14 -0.04 1.69 1.67 2blcA1 LYS 123 HD3 -0.05 -0.03 0.08 -0.04 1.68 1.64 2blcA1 LYS 123 HE2 -0.05 -0.01 0.03 -0.04 2.99 2.91 2blcA1 LYS 123 HE3 -0.10 0.08 0.03 -0.04 2.99 2.96 2blcA1 GLN 124 H 0.00 0.03 -0.23 -0.55 8.47 7.73 2blcA1 GLN 124 HA -0.09 0.14 0.44 -0.75 4.36 4.09 2blcA1 GLN 124 HB2 -0.21 0.03 0.15 -0.04 2.15 2.08 2blcA1 GLN 124 HB3 -0.08 -0.05 0.08 -0.04 2.02 1.93 2blcA1 GLN 124 HG2 -0.36 0.08 -0.15 -0.04 2.40 1.93 2blcA1 GLN 124 HG3 -0.16 -0.01 0.02 -0.04 2.39 2.19 2blcA1 GLN 124 HE21 0.07 -0.01 -0.00 -0.04 6.97 6.99 2blcA1 GLN 124 HE22 0.15 0.01 -0.02 -0.04 7.69 7.80 2blcA1 TYR 125 H 0.05 0.18 -0.86 -0.55 8.29 7.11 2blcA1 TYR 125 HA -0.01 0.09 0.44 -0.75 4.56 4.33 2blcA1 TYR 125 HB2 -0.07 0.17 -0.18 -0.04 3.06 2.94 2blcA1 TYR 125 HB3 -0.01 -0.07 -0.05 -0.04 2.98 2.80 2blcA1 TYR 125 HD2 -0.02 -0.05 -0.21 -0.04 7.15 6.82 2blcA1 TYR 125 HE2 -0.01 -0.07 -0.05 -0.04 6.85 6.68 2blcA1 LYS 126 H 0.01 0.12 0.12 -0.55 8.42 8.12 2blcA1 LYS 126 HA 0.16 -0.05 0.60 -0.75 4.32 4.28 2blcA1 LYS 126 HB2 -0.15 -0.04 0.02 -0.04 1.87 1.66 2blcA1 LYS 126 HB3 -0.30 -0.07 0.01 -0.04 1.79 1.39 2blcA1 LYS 126 HG2 -0.22 -0.06 -0.25 -0.04 1.46 0.89 2blcA1 LYS 126 HG3 -0.22 0.04 -0.07 -0.04 1.46 1.17 2blcA1 LYS 126 HD2 -1.63 -0.10 -0.03 -0.04 1.69 -0.11 2blcA1 LYS 126 HD3 -0.60 0.44 -0.07 -0.04 1.68 1.40 2blcA1 LYS 126 HE2 -0.45 -0.11 -0.08 -0.04 2.99 2.31 2blcA1 LYS 126 HE3 -0.92 -0.13 -0.06 -0.04 2.99 1.84 2blcA1 PRO 127 HA 0.37 -0.03 0.38 -0.51 4.44 4.65 2blcA1 PRO 127 HB2 0.13 0.16 0.04 -0.04 2.28 2.57 2blcA1 PRO 127 HB3 0.20 -0.03 0.01 -0.04 2.02 2.16 2blcA1 PRO 127 HG2 0.08 0.06 0.01 -0.04 2.03 2.13 2blcA1 PRO 127 HG3 0.07 -0.04 0.13 -0.04 2.03 2.15 2blcA1 PRO 127 HD2 0.08 0.12 0.43 -0.04 3.68 4.27 2blcA1 PRO 127 HD3 0.16 -0.07 0.04 -0.04 3.65 3.73 2blcA1 LEU 128 H 0.22 -0.01 0.10 -0.55 8.37 8.14 2blcA1 LEU 128 HA 0.15 0.25 0.56 -0.75 4.35 4.55 2blcA1 LEU 128 HB2 0.15 -0.06 0.06 -0.04 1.64 1.74 2blcA1 LEU 128 HB3 0.14 0.07 -0.03 -0.04 1.64 1.78 2blcA1 LEU 128 HG 0.22 -0.11 0.01 -0.04 1.64 1.72 2blcA1 LEU 128 HD13 0.26 -0.01 -0.08 -0.04 0.93 1.05 2blcA1 LEU 128 HD23 0.16 0.08 -0.06 -0.04 0.89 1.03 2blcA1 PRO 129 HA 0.04 0.02 0.59 -0.51 4.44 4.58 2blcA1 PRO 129 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.21 2blcA1 PRO 129 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 2blcA1 PRO 129 HG2 0.05 -0.02 0.10 -0.04 2.03 2.12 2blcA1 PRO 129 HG3 0.04 0.00 0.06 -0.04 2.03 2.09 2blcA1 PRO 129 HD2 0.12 0.02 0.28 -0.04 3.68 4.05 2blcA1 PRO 129 HD3 0.08 0.39 0.25 -0.04 3.65 4.33 2blcA1 ASN 130 H 0.02 0.12 0.18 -0.55 8.53 8.30 2blcA1 ASN 130 HA -0.00 -0.03 0.32 -0.75 4.76 4.30 2blcA1 ASN 130 HB2 -0.00 0.33 0.31 -0.04 2.88 3.47 2blcA1 ASN 130 HB3 -0.02 -0.02 0.23 -0.04 2.79 2.95 2blcA1 ASN 130 HD21 -0.00 -0.07 -0.09 -0.04 7.03 6.83 2blcA1 ASN 130 HD22 -0.00 0.07 -0.09 -0.04 7.74 7.67 2blcA1 ARG 131 H 0.03 0.20 -0.16 -0.55 8.46 7.99 2blcA1 ARG 131 HA 0.04 0.14 0.75 -0.75 4.34 4.51 2blcA1 ARG 131 HB2 0.05 0.04 -0.31 -0.04 1.90 1.65 2blcA1 ARG 131 HB3 0.06 -0.05 -0.26 -0.04 1.80 1.51 2blcA1 ARG 131 HG2 0.03 0.07 -0.08 -0.04 1.67 1.65 2blcA1 ARG 131 HG3 0.00 0.18 -0.46 -0.04 1.67 1.36 2blcA1 ARG 131 HD2 -0.01 -0.13 -0.24 -0.04 3.22 2.80 2blcA1 ARG 131 HD3 -0.12 -0.01 -0.48 -0.04 3.22 2.57 2blcA1 ILE 132 H 0.06 0.58 0.21 -0.55 8.25 8.56 2blcA1 ILE 132 HA 0.08 0.04 0.60 -0.75 4.18 4.14 2blcA1 ILE 132 HB 0.05 0.00 0.18 -0.04 1.89 2.08 2blcA1 ILE 132 HG12 0.09 -0.02 -0.02 -0.04 1.49 1.50 2blcA1 ILE 132 HG13 0.06 -0.01 -0.00 -0.04 1.21 1.22 2blcA1 ILE 132 HG23 0.21 -0.01 -0.13 -0.04 0.93 0.95 2blcA1 ILE 132 HD13 0.08 0.01 -0.04 -0.04 0.88 0.89 2blcA1 ASN 133 H 0.06 0.22 0.28 -0.55 8.53 8.54 2blcA1 ASN 133 HA 0.05 0.17 0.83 -0.75 4.76 5.06 2blcA1 ASN 133 HB2 -0.00 0.12 0.27 -0.04 2.88 3.23 2blcA1 ASN 133 HB3 -0.03 -0.07 -0.03 -0.04 2.79 2.62 2blcA1 ASN 133 HD21 0.10 0.39 0.05 -0.04 7.03 7.53 2blcA1 ASN 133 HD22 0.07 -0.14 -0.03 -0.04 7.74 7.61 2blcA1 VAL 134 H -0.00 0.62 0.42 -0.55 8.24 8.74 2blcA1 VAL 134 HA -0.02 0.26 1.13 -0.75 4.13 4.75 2blcA1 VAL 134 HB -0.04 0.06 0.11 -0.04 2.12 2.21 2blcA1 VAL 134 HG13 -0.07 -0.04 -0.27 -0.04 0.97 0.56 2blcA1 VAL 134 HG23 -0.00 -0.00 -0.23 -0.04 0.95 0.67 2blcA1 VAL 135 H -0.17 0.80 0.32 -0.55 8.24 8.65 2blcA1 VAL 135 HA -0.14 0.28 1.10 -0.75 4.13 4.61 2blcA1 VAL 135 HB -0.43 0.03 0.02 -0.04 2.12 1.70 2blcA1 VAL 135 HG13 -0.21 -0.04 -0.32 -0.04 0.97 0.36 2blcA1 VAL 135 HG23 -1.07 0.01 -0.20 -0.04 0.95 -0.35 2blcA1 LEU 136 H -0.06 0.62 0.30 -0.55 8.37 8.68 2blcA1 LEU 136 HA -0.06 0.30 0.83 -0.75 4.35 4.67 2blcA1 LEU 136 HB2 -0.04 0.02 0.06 -0.04 1.64 1.63 2blcA1 LEU 136 HB3 -0.03 -0.09 -0.09 -0.04 1.64 1.38 2blcA1 LEU 136 HG -0.05 0.07 -0.22 -0.04 1.64 1.41 2blcA1 LEU 136 HD13 -0.04 -0.01 -0.18 -0.04 0.93 0.66 2blcA1 LEU 136 HD23 -0.04 0.05 -0.31 -0.04 0.89 0.55 2blcA1 SER 137 H -0.04 0.94 0.40 -0.55 8.46 9.20 2blcA1 SER 137 HA -0.02 -0.02 0.60 -0.75 4.49 4.30 2blcA1 SER 137 HB2 -0.02 0.08 -0.06 -0.04 3.95 3.91 2blcA1 SER 137 HB3 -0.05 0.14 -0.15 -0.04 3.93 3.83 2blcA1 LYS 138 H -0.01 0.03 0.23 -0.55 8.42 8.11 2blcA1 LYS 138 HA -0.01 0.27 0.94 -0.75 4.32 4.76 2blcA1 LYS 138 HB2 -0.01 -0.09 0.09 -0.04 1.87 1.82 2blcA1 LYS 138 HB3 -0.00 0.04 0.03 -0.04 1.79 1.82 2blcA1 LYS 138 HG2 -0.00 -0.00 0.08 -0.04 1.46 1.49 2blcA1 LYS 138 HG3 -0.01 0.05 0.18 -0.04 1.46 1.64 2blcA1 LYS 138 HD2 -0.01 0.02 0.08 -0.04 1.69 1.74 2blcA1 LYS 138 HD3 -0.01 0.13 0.00 -0.04 1.68 1.76 2blcA1 LYS 138 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2blcA1 LYS 138 HE3 -0.01 -0.13 -0.04 -0.04 2.99 2.77 2blcA1 THR 139 H -0.00 -0.21 0.13 -0.55 8.28 7.65 2blcA1 THR 139 HA -0.00 0.28 0.90 -0.75 4.39 4.81 2blcA1 THR 139 HB 0.01 0.07 0.02 -0.04 4.32 4.38 2blcA1 THR 139 HG23 0.00 -0.01 -0.06 -0.04 1.22 1.12 2blcA1 LEU 140 H 0.00 -0.14 0.06 -0.55 8.37 7.74 2blcA1 LEU 140 HA 0.01 0.05 0.35 -0.75 4.35 4.01 2blcA1 LEU 140 HB2 -0.03 -0.06 -0.06 -0.04 1.64 1.45 2blcA1 LEU 140 HB3 -0.03 0.10 -0.07 -0.04 1.64 1.60 2blcA1 LEU 140 HG 0.04 -0.11 0.05 -0.04 1.64 1.58 2blcA1 LEU 140 HD13 0.00 0.02 -0.07 -0.04 0.93 0.84 2blcA1 LEU 140 HD23 0.08 0.03 0.01 -0.04 0.89 0.96 2blcA1 THR 141 H -0.00 0.19 0.24 -0.55 8.28 8.15 2blcA1 THR 141 HA -0.02 0.22 0.70 -0.75 4.39 4.53 2blcA1 THR 141 HB -0.01 0.22 -0.17 -0.04 4.32 4.33 2blcA1 THR 141 HG23 0.00 -0.07 -0.08 -0.04 1.22 1.03 2blcA1 LYS 142 H -0.02 0.19 0.14 -0.55 8.42 8.18 2blcA1 LYS 142 HA -0.04 0.19 0.40 -0.75 4.32 4.11 2blcA1 LYS 142 HB2 -0.03 -0.06 0.16 -0.04 1.87 1.89 2blcA1 LYS 142 HB3 -0.03 0.05 -0.05 -0.04 1.79 1.72 2blcA1 LYS 142 HG2 -0.05 -0.04 0.06 -0.04 1.46 1.39 2blcA1 LYS 142 HG3 -0.05 0.01 0.04 -0.04 1.46 1.42 2blcA1 LYS 142 HD2 -0.05 0.07 0.11 -0.04 1.69 1.77 2blcA1 LYS 142 HD3 -0.06 -0.02 0.12 -0.04 1.68 1.68 2blcA1 LYS 142 HE2 -0.13 0.06 0.08 -0.04 2.99 2.96 2blcA1 LYS 142 HE3 -0.12 -0.07 0.04 -0.04 2.99 2.80 2blcA1 GLU 143 H -0.01 -0.03 -0.20 -0.55 8.60 7.82 2blcA1 GLU 143 HA -0.00 0.14 0.37 -0.75 4.29 4.04 2blcA1 GLU 143 HB2 0.00 -0.06 -0.01 -0.04 2.09 1.99 2blcA1 GLU 143 HB3 0.00 0.05 0.00 -0.04 1.99 2.00 2blcA1 GLU 143 HG2 -0.00 0.03 0.00 -0.04 2.34 2.33 2blcA1 GLU 143 HG3 -0.01 0.02 -0.00 -0.04 2.34 2.32 2blcA1 ASP 144 H 0.01 -0.08 -0.29 -0.55 8.40 7.49 2blcA1 ASP 144 HA 0.02 0.05 0.36 -0.75 4.63 4.31 2blcA1 ASP 144 HB2 0.02 -0.03 0.23 -0.04 2.71 2.88 2blcA1 ASP 144 HB3 0.04 0.00 0.02 -0.04 2.70 2.72 2blcA1 VAL 145 H 0.02 0.34 0.03 -0.55 8.24 8.08 2blcA1 VAL 145 HA 0.13 -0.02 0.50 -0.75 4.13 3.98 2blcA1 VAL 145 HB -0.03 0.09 0.07 -0.04 2.12 2.20 2blcA1 VAL 145 HG13 0.07 -0.00 -0.13 -0.04 0.97 0.86 2blcA1 VAL 145 HG23 0.03 -0.02 0.00 -0.04 0.95 0.92 2blcA1 LYS 146 H 0.10 0.07 0.20 -0.55 8.42 8.23 2blcA1 LYS 146 HA 0.02 0.25 0.67 -0.75 4.32 4.51 2blcA1 LYS 146 HB2 0.05 -0.05 0.04 -0.04 1.87 1.86 2blcA1 LYS 146 HB3 0.02 -0.03 0.11 -0.04 1.79 1.86 2blcA1 LYS 146 HG2 0.02 -0.05 0.02 -0.04 1.46 1.40 2blcA1 LYS 146 HG3 0.03 0.18 -0.16 -0.04 1.46 1.47 2blcA1 LYS 146 HD2 0.03 0.02 0.06 -0.04 1.69 1.75 2blcA1 LYS 146 HD3 0.05 -0.03 0.13 -0.04 1.68 1.79 2blcA1 LYS 146 HE2 0.03 -0.01 0.02 -0.04 2.99 2.98 2blcA1 LYS 146 HE3 0.02 -0.02 0.02 -0.04 2.99 2.96 2blcA1 GLU 147 H 0.14 -0.07 -0.11 -0.55 8.60 8.02 2blcA1 GLU 147 HA 0.07 0.15 0.59 -0.75 4.29 4.36 2blcA1 GLU 147 HB2 0.36 -0.08 -0.07 -0.04 2.09 2.26 2blcA1 GLU 147 HB3 0.23 0.05 -0.13 -0.04 1.99 2.09 2blcA1 GLU 147 HG2 0.29 0.01 -0.42 -0.04 2.34 2.18 2blcA1 GLU 147 HG3 0.13 0.08 -0.08 -0.04 2.34 2.44 2blcA1 LYS 148 H 0.03 0.16 0.10 -0.55 8.42 8.15 2blcA1 LYS 148 HA -0.10 0.12 0.56 -0.75 4.32 4.14 2blcA1 LYS 148 HB2 -0.04 0.02 0.11 -0.04 1.87 1.92 2blcA1 LYS 148 HB3 -0.02 -0.01 0.24 -0.04 1.79 1.96 2blcA1 LYS 148 HG2 -0.05 -0.01 0.03 -0.04 1.46 1.39 2blcA1 LYS 148 HG3 -0.10 -0.01 -0.09 -0.04 1.46 1.22 2blcA1 LYS 148 HD2 -0.22 0.02 -0.07 -0.04 1.69 1.38 2blcA1 LYS 148 HD3 -0.11 -0.00 0.00 -0.04 1.68 1.53 2blcA1 LYS 148 HE2 -0.08 -0.00 -0.02 -0.04 2.99 2.85 2blcA1 LYS 148 HE3 -0.19 -0.00 -0.06 -0.04 2.99 2.70 2blcA1 VAL 149 H -0.19 0.40 0.14 -0.55 8.24 8.04 2blcA1 VAL 149 HA -0.16 0.18 0.70 -0.75 4.13 4.11 2blcA1 VAL 149 HB -0.31 0.05 -0.22 -0.04 2.12 1.59 2blcA1 VAL 149 HG13 -0.25 -0.03 -0.45 -0.04 0.97 0.20 2blcA1 VAL 149 HG23 -0.50 -0.01 -0.33 -0.04 0.95 0.07 2blcA1 PHE 150 H 0.08 0.65 0.35 -0.55 8.34 8.87 2blcA1 PHE 150 HA -0.10 0.08 0.63 -0.75 4.62 4.49 2blcA1 PHE 150 HB2 -0.10 -0.01 0.11 -0.04 3.15 3.11 2blcA1 PHE 150 HB3 -0.09 0.00 -0.06 -0.04 3.06 2.87 2blcA1 PHE 150 HD2 -0.06 0.02 -0.02 -0.04 7.28 7.17 2blcA1 PHE 150 HE2 -0.03 0.01 -0.04 -0.04 7.38 7.27 2blcA1 PHE 150 HZ -0.02 0.02 -0.03 -0.04 7.32 7.25 2blcA1 ILE 151 H 0.03 0.21 0.20 -0.55 8.25 8.14 2blcA1 ILE 151 HA -0.11 0.21 0.95 -0.75 4.18 4.48 2blcA1 ILE 151 HB -0.05 -0.03 0.06 -0.04 1.89 1.83 2blcA1 ILE 151 HG12 -0.21 -0.01 -0.23 -0.04 1.49 1.00 2blcA1 ILE 151 HG13 -0.14 0.15 -0.27 -0.04 1.21 0.92 2blcA1 ILE 151 HG23 -0.07 -0.02 -0.25 -0.04 0.93 0.55 2blcA1 ILE 151 HD13 -0.09 -0.03 -0.29 -0.04 0.88 0.43 2blcA1 ILE 152 H -0.06 0.73 0.39 -0.55 8.25 8.76 2blcA1 ILE 152 HA -0.03 0.19 0.91 -0.75 4.18 4.50 2blcA1 ILE 152 HB -0.05 -0.16 -0.09 -0.04 1.89 1.55 2blcA1 ILE 152 HG12 -0.06 0.10 -0.21 -0.04 1.49 1.28 2blcA1 ILE 152 HG13 -0.06 -0.10 0.01 -0.04 1.21 1.02 2blcA1 ILE 152 HG23 -0.06 0.03 -0.26 -0.04 0.93 0.60 2blcA1 ILE 152 HD13 -0.07 -0.00 -0.23 -0.04 0.88 0.53 2blcA1 ASP 153 H -0.03 0.15 0.16 -0.55 8.40 8.13 2blcA1 ASP 153 HA -0.03 0.41 0.87 -0.75 4.63 5.13 2blcA1 ASP 153 HB2 -0.02 -0.02 0.20 -0.04 2.71 2.84 2blcA1 ASP 153 HB3 -0.02 0.10 0.08 -0.04 2.70 2.82 2blcA1 SER 154 H -0.04 0.23 -0.03 -0.55 8.46 8.08 2blcA1 SER 154 HA -0.02 0.13 0.35 -0.75 4.49 4.20 2blcA1 SER 154 HB2 -0.02 -0.03 0.17 -0.04 3.95 4.03 2blcA1 SER 154 HB3 -0.02 0.33 -0.01 -0.04 3.93 4.20 2blcA1 ILE 155 H -0.02 0.25 0.12 -0.55 8.25 8.05 2blcA1 ILE 155 HA -0.04 0.13 0.36 -0.75 4.18 3.87 2blcA1 ILE 155 HB -0.01 0.02 0.04 -0.04 1.89 1.90 2blcA1 ILE 155 HG12 -0.01 -0.09 0.05 -0.04 1.49 1.39 2blcA1 ILE 155 HG13 -0.00 0.08 -0.06 -0.04 1.21 1.19 2blcA1 ILE 155 HG23 -0.02 0.04 -0.09 -0.04 0.93 0.83 2blcA1 ILE 155 HD13 -0.02 0.02 -0.08 -0.04 0.88 0.76 2blcA1 ASP 156 H -0.02 0.05 -0.20 -0.55 8.40 7.68 2blcA1 ASP 156 HA -0.03 0.16 0.39 -0.75 4.63 4.40 2blcA1 ASP 156 HB2 -0.02 -0.10 0.06 -0.04 2.71 2.60 2blcA1 ASP 156 HB3 -0.02 0.09 -0.10 -0.04 2.70 2.63 2blcA1 ASP 157 H -0.04 0.03 -0.27 -0.55 8.40 7.57 2blcA1 ASP 157 HA -0.05 0.12 0.45 -0.75 4.63 4.38 2blcA1 ASP 157 HB2 -0.04 -0.13 0.13 -0.04 2.71 2.62 2blcA1 ASP 157 HB3 -0.05 0.06 0.01 -0.04 2.70 2.68 2blcA1 LEU 158 H -0.07 0.15 -0.58 -0.55 8.37 7.32 2blcA1 LEU 158 HA -0.14 0.06 0.41 -0.75 4.35 3.92 2blcA1 LEU 158 HB2 -0.09 -0.09 -0.01 -0.04 1.64 1.41 2blcA1 LEU 158 HB3 -0.08 0.18 0.16 -0.04 1.64 1.85 2blcA1 LEU 158 HG -0.16 0.06 -0.32 -0.04 1.64 1.19 2blcA1 LEU 158 HD13 -0.16 -0.00 -0.08 -0.04 0.93 0.65 2blcA1 LEU 158 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 2blcA1 LEU 159 H -0.11 0.44 -0.09 -0.55 8.37 8.06 2blcA1 LEU 159 HA -0.29 0.07 0.41 -0.75 4.35 3.78 2blcA1 LEU 159 HB2 -0.09 0.08 0.18 -0.04 1.64 1.77 2blcA1 LEU 159 HB3 -0.17 0.02 0.00 -0.04 1.64 1.46 2blcA1 LEU 159 HG -0.08 0.07 0.03 -0.04 1.64 1.61 2blcA1 LEU 159 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2blcA1 LEU 159 HD23 -0.13 0.00 -0.05 -0.04 0.89 0.67 2blcA1 LEU 160 H -0.10 0.40 -0.14 -0.55 8.37 7.97 2blcA1 LEU 160 HA -0.09 0.05 0.33 -0.75 4.35 3.88 2blcA1 LEU 160 HB2 -0.08 0.08 0.10 -0.04 1.64 1.70 2blcA1 LEU 160 HB3 -0.05 0.00 -0.02 -0.04 1.64 1.53 2blcA1 LEU 160 HG -0.05 0.18 0.05 -0.04 1.64 1.77 2blcA1 LEU 160 HD13 -0.03 -0.06 -0.03 -0.04 0.93 0.77 2blcA1 LEU 160 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 2blcA1 LEU 161 H -0.15 0.44 -0.30 -0.55 8.37 7.81 2blcA1 LEU 161 HA -0.17 0.02 0.30 -0.75 4.35 3.74 2blcA1 LEU 161 HB2 -0.21 -0.02 0.08 -0.04 1.64 1.45 2blcA1 LEU 161 HB3 -0.25 0.08 0.10 -0.04 1.64 1.53 2blcA1 LEU 161 HG -0.49 0.05 -0.26 -0.04 1.64 0.90 2blcA1 LEU 161 HD13 -0.76 -0.00 -0.05 -0.04 0.93 0.08 2blcA1 LEU 161 HD23 -0.49 -0.03 -0.11 -0.04 0.89 0.22 2blcA1 LEU 162 H -0.26 0.54 -0.13 -0.55 8.37 7.98 2blcA1 LEU 162 HA -0.19 -0.00 0.29 -0.75 4.35 3.69 2blcA1 LEU 162 HB2 -0.49 0.03 0.11 -0.04 1.64 1.25 2blcA1 LEU 162 HB3 -0.20 0.03 -0.02 -0.04 1.64 1.41 2blcA1 LEU 162 HG -0.30 0.17 0.01 -0.04 1.64 1.47 2blcA1 LEU 162 HD13 -0.19 -0.02 -0.10 -0.04 0.93 0.57 2blcA1 LEU 162 HD23 -0.71 -0.01 -0.10 -0.04 0.89 0.03 2blcA1 LYS 163 H -0.27 0.58 -0.27 -0.55 8.42 7.90 2blcA1 LYS 163 HA -0.00 -0.02 0.37 -0.75 4.32 3.91 2blcA1 LYS 163 HB2 -0.16 0.17 0.13 -0.04 1.87 1.97 2blcA1 LYS 163 HB3 -0.03 0.04 0.01 -0.04 1.79 1.77 2blcA1 LYS 163 HG2 0.07 -0.06 -0.01 -0.04 1.46 1.42 2blcA1 LYS 163 HG3 0.18 0.00 0.07 -0.04 1.46 1.67 2blcA1 LYS 163 HD2 0.38 -0.01 -0.04 -0.04 1.69 1.98 2blcA1 LYS 163 HD3 -0.15 0.00 -0.03 -0.04 1.68 1.46 2blcA1 LYS 163 HE2 -0.10 0.09 -0.28 -0.04 2.99 2.66 2blcA1 LYS 163 HE3 0.04 -0.04 -0.07 -0.04 2.99 2.88 2blcA1 LYS 164 H -0.05 0.39 -0.44 -0.55 8.42 7.76 2blcA1 LYS 164 HA 0.05 0.16 0.86 -0.75 4.32 4.63 2blcA1 LYS 164 HB2 0.01 -0.09 0.13 -0.04 1.87 1.88 2blcA1 LYS 164 HB3 0.01 -0.04 -0.08 -0.04 1.79 1.64 2blcA1 LYS 164 HG2 -0.05 0.23 0.03 -0.04 1.46 1.63 2blcA1 LYS 164 HG3 -0.04 -0.01 0.05 -0.04 1.46 1.42 2blcA1 LYS 164 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 2blcA1 LYS 164 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.56 2blcA1 LYS 164 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2blcA1 LYS 164 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.87 2blcA1 LEU 165 H 0.09 0.54 -0.13 -0.55 8.37 8.33 2blcA1 LEU 165 HA 0.03 0.03 0.76 -0.75 4.35 4.42 2blcA1 LEU 165 HB2 -0.14 0.12 -0.24 -0.04 1.64 1.33 2blcA1 LEU 165 HB3 0.01 0.01 -0.05 -0.04 1.64 1.57 2blcA1 LEU 165 HG 0.07 0.05 -0.27 -0.04 1.64 1.45 2blcA1 LEU 165 HD13 -0.03 -0.03 0.04 -0.04 0.93 0.86 2blcA1 LEU 165 HD23 -0.32 -0.03 -0.18 -0.04 0.89 0.31 2blcA1 LYS 166 H 0.08 0.14 0.11 -0.55 8.42 8.21 2blcA1 LYS 166 HA 0.11 0.19 0.95 -0.75 4.32 4.82 2blcA1 LYS 166 HB2 0.07 -0.02 0.10 -0.04 1.87 1.98 2blcA1 LYS 166 HB3 0.03 -0.01 0.21 -0.04 1.79 1.99 2blcA1 LYS 166 HG2 -0.15 0.01 -0.22 -0.04 1.46 1.06 2blcA1 LYS 166 HG3 0.02 0.01 -0.04 -0.04 1.46 1.40 2blcA1 LYS 166 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 2blcA1 LYS 166 HD3 -0.02 0.02 -0.01 -0.04 1.68 1.63 2blcA1 LYS 166 HE2 -0.18 -0.05 -0.07 -0.04 2.99 2.65 2blcA1 LYS 166 HE3 -0.06 -0.03 -0.05 -0.04 2.99 2.80 2blcA1 TYR 167 H -0.10 0.36 0.20 -0.55 8.29 8.20 2blcA1 TYR 167 HA -0.04 0.16 0.85 -0.75 4.56 4.78 2blcA1 TYR 167 HB2 0.00 0.03 0.05 -0.04 3.06 3.10 2blcA1 TYR 167 HB3 -0.01 -0.03 -0.31 -0.04 2.98 2.58 2blcA1 TYR 167 HD2 -0.02 -0.02 -0.55 -0.04 7.15 6.52 2blcA1 TYR 167 HE2 -0.01 0.18 -0.11 -0.04 6.85 6.87 2blcA1 TYR 168 H 0.21 0.47 0.16 -0.55 8.29 8.58 2blcA1 TYR 168 HA -0.05 0.08 0.62 -0.75 4.56 4.46 2blcA1 TYR 168 HB2 -0.10 -0.07 -0.05 -0.04 3.06 2.80 2blcA1 TYR 168 HB3 -0.01 -0.03 0.07 -0.04 2.98 2.98 2blcA1 TYR 168 HD2 0.04 0.11 -0.01 -0.04 7.15 7.25 2blcA1 TYR 168 HE2 0.08 0.04 -0.13 -0.04 6.85 6.80 2blcA1 LYS 169 H 0.18 0.11 0.19 -0.55 8.42 8.35 2blcA1 LYS 169 HA -0.34 0.28 0.88 -0.75 4.32 4.39 2blcA1 LYS 169 HB2 -0.09 0.00 0.08 -0.04 1.87 1.83 2blcA1 LYS 169 HB3 -0.94 0.01 -0.03 -0.04 1.79 0.80 2blcA1 LYS 169 HG2 -0.18 -0.03 -0.03 -0.04 1.46 1.18 2blcA1 LYS 169 HG3 -0.97 0.04 0.05 -0.04 1.46 0.54 2blcA1 LYS 169 HD2 -0.70 0.29 -0.24 -0.04 1.69 1.00 2blcA1 LYS 169 HD3 -1.57 -0.11 -0.23 -0.04 1.68 -0.27 2blcA1 LYS 169 HE2 -0.17 0.02 -0.02 -0.04 2.99 2.78 2blcA1 LYS 169 HE3 -0.47 -0.02 -0.06 -0.04 2.99 2.39 2blcA1 CYS 170 H -0.48 0.65 0.33 -0.55 8.50 8.46 2blcA1 CYS 170 HA -0.15 0.06 1.01 -0.75 4.58 4.74 2blcA1 CYS 170 HB2 -0.32 0.07 -0.05 -0.04 2.97 2.63 2blcA1 CYS 170 HB3 -0.15 0.09 0.13 -0.04 2.97 2.99 2blcA1 PHE 171 H 0.13 0.93 0.33 -0.55 8.34 9.18 2blcA1 PHE 171 HA 0.09 0.20 1.01 -0.75 4.62 5.17 2blcA1 PHE 171 HB2 0.01 0.11 0.19 -0.04 3.15 3.42 2blcA1 PHE 171 HB3 0.08 -0.06 -0.10 -0.04 3.06 2.95 2blcA1 PHE 171 HD2 0.04 0.03 -0.15 -0.04 7.28 7.17 2blcA1 PHE 171 HE2 -0.13 0.03 -0.12 -0.04 7.38 7.13 2blcA1 PHE 171 HZ -0.03 0.01 -0.12 -0.04 7.32 7.14 2blcA1 ILE 172 H 0.30 0.70 0.44 -0.55 8.25 9.14 2blcA1 ILE 172 HA 0.11 0.08 0.85 -0.75 4.18 4.46 2blcA1 ILE 172 HB 0.28 -0.08 0.25 -0.04 1.89 2.30 2blcA1 ILE 172 HG12 0.13 0.33 0.04 -0.04 1.49 1.95 2blcA1 ILE 172 HG13 0.14 -0.06 -0.11 -0.04 1.21 1.14 2blcA1 ILE 172 HG23 0.01 -0.05 -0.13 -0.04 0.93 0.72 2blcA1 ILE 172 HD13 0.03 -0.01 -0.14 -0.04 0.88 0.72 2blcA1 ILE 173 H 0.10 0.71 0.34 -0.55 8.25 8.85 2blcA1 ILE 173 HA 0.29 0.40 1.21 -0.75 4.18 5.33 2blcA1 ILE 173 HB 0.15 -0.03 0.17 -0.04 1.89 2.14 2blcA1 ILE 173 HG12 0.16 0.03 -0.04 -0.04 1.49 1.60 2blcA1 ILE 173 HG13 0.08 0.00 -0.13 -0.04 1.21 1.13 2blcA1 ILE 173 HG23 0.45 0.01 -0.19 -0.04 0.93 1.16 2blcA1 ILE 173 HD13 0.21 -0.01 -0.12 -0.04 0.88 0.92 2blcA1 GLY 174 H -0.31 0.05 -0.05 -0.55 8.43 7.58 2blcA1 GLY 174 HA2 -0.96 0.05 0.36 -0.51 4.01 2.96 2blcA1 GLY 174 HA3 -0.19 0.24 0.80 -0.51 4.01 4.36 2blcA1 GLY 175 H -0.09 -0.12 0.17 -0.55 8.43 7.84 2blcA1 GLY 175 HA2 -0.13 0.29 0.34 -0.51 4.01 4.00 2blcA1 GLY 175 HA3 -0.06 0.03 0.38 -0.51 4.01 3.85 2blcA1 ALA 176 H 0.03 0.20 0.11 -0.55 8.40 8.20 2blcA1 ALA 176 HA 0.26 0.17 0.40 -0.75 4.34 4.41 2blcA1 ALA 176 HB3 0.07 0.04 0.12 -0.04 1.41 1.60 2blcA1 GLN 177 H -0.00 0.06 -0.05 -0.55 8.47 7.94 2blcA1 GLN 177 HA 0.01 0.15 0.43 -0.75 4.36 4.19 2blcA1 GLN 177 HB2 -0.02 -0.08 0.03 -0.04 2.15 2.04 2blcA1 GLN 177 HB3 -0.00 0.08 0.03 -0.04 2.02 2.09 2blcA1 GLN 177 HG2 0.01 0.09 0.05 -0.04 2.40 2.51 2blcA1 GLN 177 HG3 0.00 -0.09 0.09 -0.04 2.39 2.36 2blcA1 GLN 177 HE21 0.01 0.05 0.03 -0.04 6.97 7.01 2blcA1 GLN 177 HE22 0.01 0.00 0.04 -0.04 7.69 7.70 2blcA1 VAL 178 H -0.09 0.06 -0.36 -0.55 8.24 7.30 2blcA1 VAL 178 HA -0.04 0.07 0.39 -0.75 4.13 3.80 2blcA1 VAL 178 HB -0.26 0.11 -0.12 -0.04 2.12 1.81 2blcA1 VAL 178 HG13 -0.07 0.03 -0.20 -0.04 0.97 0.69 2blcA1 VAL 178 HG23 -0.07 -0.03 -0.14 -0.04 0.95 0.66 2blcA1 TYR 179 H -0.09 0.37 -0.13 -0.55 8.29 7.88 2blcA1 TYR 179 HA 0.02 0.07 0.40 -0.75 4.56 4.30 2blcA1 TYR 179 HB2 -0.12 0.09 0.18 -0.04 3.06 3.17 2blcA1 TYR 179 HB3 -0.23 0.05 -0.05 -0.04 2.98 2.70 2blcA1 TYR 179 HD2 0.10 -0.05 -0.15 -0.04 7.15 7.00 2blcA1 TYR 179 HE2 0.16 0.08 -0.14 -0.04 6.85 6.91 2blcA1 ARG 180 H 0.06 0.50 -0.07 -0.55 8.46 8.40 2blcA1 ARG 180 HA -0.00 0.08 0.30 -0.75 4.34 3.96 2blcA1 ARG 180 HB2 0.01 0.07 0.16 -0.04 1.90 2.10 2blcA1 ARG 180 HB3 0.02 0.01 0.17 -0.04 1.80 1.95 2blcA1 ARG 180 HG2 0.03 0.00 -0.16 -0.04 1.67 1.50 2blcA1 ARG 180 HG3 0.02 0.03 0.01 -0.04 1.67 1.69 2blcA1 ARG 180 HD2 0.02 -0.02 0.00 -0.04 3.22 3.18 2blcA1 ARG 180 HD3 0.03 0.02 -0.01 -0.04 3.22 3.22 2blcA1 GLU 181 H 0.02 0.45 -0.08 -0.55 8.60 8.45 2blcA1 GLU 181 HA 0.03 0.04 0.33 -0.75 4.29 3.93 2blcA1 GLU 181 HB2 0.01 -0.00 0.12 -0.04 2.09 2.18 2blcA1 GLU 181 HB3 0.01 0.05 0.12 -0.04 1.99 2.13 2blcA1 GLU 181 HG2 0.00 -0.09 -0.05 -0.04 2.34 2.16 2blcA1 GLU 181 HG3 0.02 0.05 -0.34 -0.04 2.34 2.03 2blcA1 CYS 182 H 0.05 0.41 -0.38 -0.55 8.50 8.03 2blcA1 CYS 182 HA 0.05 0.01 0.33 -0.75 4.58 4.22 2blcA1 CYS 182 HB2 0.10 0.12 0.08 -0.04 2.97 3.24 2blcA1 CYS 182 HB3 0.09 -0.02 -0.13 -0.04 2.97 2.87 2blcA1 LEU 183 H 0.06 0.73 -0.04 -0.55 8.37 8.58 2blcA1 LEU 183 HA 0.10 -0.03 0.45 -0.75 4.35 4.12 2blcA1 LEU 183 HB2 0.03 0.11 0.04 -0.04 1.64 1.78 2blcA1 LEU 183 HB3 0.09 -0.06 -0.03 -0.04 1.64 1.60 2blcA1 LEU 183 HG 0.00 0.03 -0.05 -0.04 1.64 1.58 2blcA1 LEU 183 HD13 -0.19 -0.02 -0.22 -0.04 0.93 0.45 2blcA1 LEU 183 HD23 -0.23 -0.02 -0.11 -0.04 0.89 0.49 2blcA1 SER 184 H 0.06 0.58 -0.28 -0.55 8.46 8.28 2blcA1 SER 184 HA 0.08 0.03 0.48 -0.75 4.49 4.32 2blcA1 SER 184 HB2 0.05 0.11 0.04 -0.04 3.95 4.11 2blcA1 SER 184 HB3 0.04 0.03 0.01 -0.04 3.93 3.97 2blcA1 ARG 185 H 0.06 0.33 -0.24 -0.55 8.46 8.05 2blcA1 ARG 185 HA 0.04 0.16 0.75 -0.75 4.34 4.53 2blcA1 ARG 185 HB2 0.04 0.00 0.06 -0.04 1.90 1.96 2blcA1 ARG 185 HB3 0.04 -0.03 0.10 -0.04 1.80 1.87 2blcA1 ARG 185 HG2 0.03 0.00 -0.09 -0.04 1.67 1.58 2blcA1 ARG 185 HG3 0.03 0.27 0.03 -0.04 1.67 1.96 2blcA1 ARG 185 HD2 0.02 -0.08 -0.03 -0.04 3.22 3.09 2blcA1 ARG 185 HD3 0.02 -0.06 -0.07 -0.04 3.22 3.06 2blcA1 ASN 186 H 0.08 0.26 -0.59 -0.55 8.53 7.74 2blcA1 ASN 186 HA 0.10 0.03 0.32 -0.75 4.76 4.46 2blcA1 ASN 186 HB2 0.05 0.17 0.07 -0.04 2.88 3.13 2blcA1 ASN 186 HB3 0.04 -0.06 0.20 -0.04 2.79 2.93 2blcA1 ASN 186 HD21 0.05 -0.03 -0.06 -0.04 7.03 6.95 2blcA1 ASN 186 HD22 0.04 0.04 -0.17 -0.04 7.74 7.61 2blcA1 LEU 187 H 0.09 0.55 -0.06 -0.55 8.37 8.40 2blcA1 LEU 187 HA 0.07 0.08 0.63 -0.75 4.35 4.39 2blcA1 LEU 187 HB2 0.06 0.03 0.03 -0.04 1.64 1.72 2blcA1 LEU 187 HB3 0.06 -0.02 0.06 -0.04 1.64 1.69 2blcA1 LEU 187 HG 0.05 0.16 -0.27 -0.04 1.64 1.53 2blcA1 LEU 187 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.81 2blcA1 LEU 187 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 2blcA1 ILE 188 H 0.15 0.10 -0.29 -0.55 8.25 7.66 2blcA1 ILE 188 HA 0.19 0.31 0.79 -0.75 4.18 4.71 2blcA1 ILE 188 HB 0.27 -0.02 -0.04 -0.04 1.89 2.05 2blcA1 ILE 188 HG12 0.13 -0.06 -0.48 -0.04 1.49 1.03 2blcA1 ILE 188 HG13 0.10 -0.01 -0.21 -0.04 1.21 1.05 2blcA1 ILE 188 HG23 0.15 -0.01 -0.31 -0.04 0.93 0.72 2blcA1 ILE 188 HD13 0.16 0.04 -0.36 -0.04 0.88 0.69 2blcA1 LYS 189 H 0.26 0.85 0.32 -0.55 8.42 9.30 2blcA1 LYS 189 HA 0.13 0.06 0.63 -0.75 4.32 4.38 2blcA1 LYS 189 HB2 0.17 -0.08 -0.23 -0.04 1.87 1.68 2blcA1 LYS 189 HB3 0.39 0.09 -0.01 -0.04 1.79 2.22 2blcA1 LYS 189 HG2 0.20 0.05 -0.08 -0.04 1.46 1.59 2blcA1 LYS 189 HG3 0.08 -0.03 -0.16 -0.04 1.46 1.31 2blcA1 LYS 189 HD2 0.04 -0.04 0.09 -0.04 1.69 1.74 2blcA1 LYS 189 HD3 0.06 -0.09 -0.12 -0.04 1.68 1.49 2blcA1 LYS 189 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 2blcA1 LYS 189 HE3 0.04 0.02 -0.01 -0.04 2.99 3.00 2blcA1 GLN 190 H 0.24 0.22 0.23 -0.55 8.47 8.62 2blcA1 GLN 190 HA 0.14 0.25 0.83 -0.75 4.36 4.83 2blcA1 GLN 190 HB2 -0.51 -0.08 -0.02 -0.04 2.15 1.50 2blcA1 GLN 190 HB3 -0.29 0.09 0.10 -0.04 2.02 1.88 2blcA1 GLN 190 HG2 -0.12 0.16 -0.17 -0.04 2.40 2.23 2blcA1 GLN 190 HG3 -0.59 -0.05 -0.27 -0.04 2.39 1.44 2blcA1 GLN 190 HE21 -0.16 -0.01 -0.08 -0.04 6.97 6.68 2blcA1 GLN 190 HE22 -0.99 0.00 -0.09 -0.04 7.69 6.57 2blcA1 ILE 191 H 0.00 0.54 0.24 -0.55 8.25 8.48 2blcA1 ILE 191 HA 0.16 0.29 1.16 -0.75 4.18 5.03 2blcA1 ILE 191 HB -0.15 -0.08 0.07 -0.04 1.89 1.69 2blcA1 ILE 191 HG12 -0.15 0.01 -0.18 -0.04 1.49 1.13 2blcA1 ILE 191 HG13 -0.22 -0.08 -0.62 -0.04 1.21 0.25 2blcA1 ILE 191 HG23 0.01 -0.01 -0.32 -0.04 0.93 0.57 2blcA1 ILE 191 HD13 -1.11 0.00 -0.20 -0.04 0.88 -0.47 2blcA1 TYR 192 H 0.47 0.89 0.41 -0.55 8.29 9.51 2blcA1 TYR 192 HA 0.21 0.15 0.85 -0.75 4.56 5.01 2blcA1 TYR 192 HB2 0.22 -0.04 0.33 -0.04 3.06 3.53 2blcA1 TYR 192 HB3 0.28 -0.02 0.04 -0.04 2.98 3.23 2blcA1 TYR 192 HD2 0.24 0.06 -0.05 -0.04 7.15 7.36 2blcA1 TYR 192 HE2 0.06 -0.00 -0.10 -0.04 6.85 6.76 2blcA1 PHE 193 H 0.30 0.72 0.32 -0.55 8.34 9.12 2blcA1 PHE 193 HA 0.00 0.17 0.83 -0.75 4.62 4.86 2blcA1 PHE 193 HB2 0.02 -0.01 -0.15 -0.04 3.15 2.96 2blcA1 PHE 193 HB3 0.09 -0.06 0.07 -0.04 3.06 3.12 2blcA1 PHE 193 HD2 -0.33 -0.03 -0.33 -0.04 7.28 6.54 2blcA1 PHE 193 HE2 -0.69 -0.02 -0.11 -0.04 7.38 6.52 2blcA1 PHE 193 HZ -0.15 0.20 -0.06 -0.04 7.32 7.27 2blcA1 THR 194 H -0.10 0.62 0.45 -0.55 8.28 8.70 2blcA1 THR 194 HA -0.06 0.21 0.92 -0.75 4.39 4.70 2blcA1 THR 194 HB -0.07 -0.13 0.21 -0.04 4.32 4.29 2blcA1 THR 194 HG23 -0.29 -0.01 -0.11 -0.04 1.22 0.76 2blcA1 ARG 195 H -0.32 0.53 0.36 -0.55 8.46 8.47 2blcA1 ARG 195 HA -0.18 0.29 1.04 -0.75 4.34 4.73 2blcA1 ARG 195 HB2 -0.50 -0.13 0.20 -0.04 1.90 1.43 2blcA1 ARG 195 HB3 -1.58 0.02 -0.01 -0.04 1.80 0.20 2blcA1 ARG 195 HG2 -0.23 0.08 -0.19 -0.04 1.67 1.28 2blcA1 ARG 195 HG3 -0.23 0.03 -0.15 -0.04 1.67 1.28 2blcA1 ARG 195 HD2 -1.41 -0.01 -0.06 -0.04 3.22 1.70 2blcA1 ARG 195 HD3 -0.41 0.02 -0.07 -0.04 3.22 2.72 2blcA1 ILE 196 H -0.01 0.99 0.30 -0.55 8.25 8.98 2blcA1 ILE 196 HA -0.24 0.08 0.77 -0.75 4.18 4.03 2blcA1 ILE 196 HB -0.32 -0.03 0.02 -0.04 1.89 1.53 2blcA1 ILE 196 HG12 -0.68 -0.00 -0.22 -0.04 1.49 0.55 2blcA1 ILE 196 HG13 -2.55 0.01 -0.18 -0.04 1.21 -1.56 2blcA1 ILE 196 HG23 -0.46 -0.01 -0.19 -0.04 0.93 0.23 2blcA1 ILE 196 HD13 -0.65 -0.00 -0.16 -0.04 0.88 0.03 2blcA1 ASN 197 H -0.01 0.59 0.34 -0.55 8.53 8.90 2blcA1 ASN 197 HA 0.24 0.02 0.45 -0.75 4.76 4.71 2blcA1 ASN 197 HB2 0.08 -0.03 0.00 -0.04 2.88 2.89 2blcA1 ASN 197 HB3 0.02 -0.03 0.29 -0.04 2.79 3.03 2blcA1 ASN 197 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 2blcA1 ASN 197 HD22 0.02 -0.04 0.04 -0.04 7.74 7.72 2blcA1 GLY 198 H 0.05 0.56 0.39 -0.55 8.43 8.88 2blcA1 GLY 198 HA2 -0.10 0.04 0.50 -0.51 4.01 3.95 2blcA1 GLY 198 HA3 0.01 0.04 0.27 -0.51 4.01 3.81 2blcA1 ALA 199 H -0.31 0.14 0.15 -0.55 8.40 7.83 2blcA1 ALA 199 HA -0.06 0.36 0.81 -0.75 4.34 4.70 2blcA1 ALA 199 HB3 -0.12 -0.01 -0.10 -0.04 1.41 1.13 2blcA1 TYR 200 H 0.12 0.45 0.27 -0.55 8.29 8.58 2blcA1 TYR 200 HA 0.05 0.12 0.66 -0.75 4.56 4.64 2blcA1 TYR 200 HB2 0.15 -0.07 -0.18 -0.04 3.06 2.92 2blcA1 TYR 200 HB3 0.07 0.20 0.02 -0.04 2.98 3.23 2blcA1 TYR 200 HD2 0.16 0.04 -0.19 -0.04 7.15 7.13 2blcA1 TYR 200 HE2 0.09 -0.04 -0.13 -0.04 6.85 6.73 2blcA1 PRO 201 HA 0.08 0.10 0.58 -0.51 4.44 4.68 2blcA1 PRO 201 HB2 0.03 -0.00 0.03 -0.04 2.28 2.30 2blcA1 PRO 201 HB3 0.04 0.03 0.10 -0.04 2.02 2.15 2blcA1 PRO 201 HG2 0.05 0.04 0.08 -0.04 2.03 2.17 2blcA1 PRO 201 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 2blcA1 PRO 201 HD2 0.17 0.20 0.24 -0.04 3.68 4.25 2blcA1 PRO 201 HD3 0.13 0.12 0.20 -0.04 3.65 4.06 2blcA1 CYS 202 H 0.08 0.25 0.27 -0.55 8.50 8.56 2blcA1 CYS 202 HA -0.10 0.20 0.87 -0.75 4.58 4.79 2blcA1 CYS 202 HB2 0.06 -0.04 0.10 -0.04 2.97 3.06 2blcA1 CYS 202 HB3 -0.37 -0.03 0.21 -0.04 2.97 2.74 2blcA1 ASP 203 H -0.22 0.42 0.40 -0.55 8.40 8.45 2blcA1 ASP 203 HA 0.01 0.23 0.94 -0.75 4.63 5.05 2blcA1 ASP 203 HB2 -0.02 0.01 0.20 -0.04 2.71 2.86 2blcA1 ASP 203 HB3 -0.02 0.06 0.05 -0.04 2.70 2.75 2blcA1 VAL 204 H -0.63 0.35 0.22 -0.55 8.24 7.63 2blcA1 VAL 204 HA -0.22 0.18 0.81 -0.75 4.13 4.15 2blcA1 VAL 204 HB -0.19 -0.10 0.11 -0.04 2.12 1.90 2blcA1 VAL 204 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.87 2blcA1 VAL 204 HG23 -0.10 -0.01 -0.20 -0.04 0.95 0.61 2blcA1 PHE 205 H 0.11 0.21 0.17 -0.55 8.34 8.27 2blcA1 PHE 205 HA 0.14 0.26 1.14 -0.75 4.62 5.41 2blcA1 PHE 205 HB2 0.08 -0.03 -0.06 -0.04 3.15 3.11 2blcA1 PHE 205 HB3 0.12 0.17 0.11 -0.04 3.06 3.42 2blcA1 PHE 205 HD2 0.07 0.03 -0.13 -0.04 7.28 7.21 2blcA1 PHE 205 HE2 0.04 0.03 -0.14 -0.04 7.38 7.26 2blcA1 PHE 205 HZ 0.03 0.18 -0.06 -0.04 7.32 7.42 2blcA1 PHE 206 H 0.43 0.42 0.18 -0.55 8.34 8.81 2blcA1 PHE 206 HA 0.12 -0.01 0.42 -0.75 4.62 4.39 2blcA1 PHE 206 HB2 0.10 -0.02 -0.01 -0.04 3.15 3.17 2blcA1 PHE 206 HB3 0.23 0.03 0.08 -0.04 3.06 3.35 2blcA1 PHE 206 HD2 -0.03 -0.05 -0.15 -0.04 7.28 7.00 2blcA1 PHE 206 HE2 -0.43 -0.04 -0.14 -0.04 7.38 6.73 2blcA1 PHE 206 HZ -0.31 -0.03 -0.16 -0.04 7.32 6.79 2blcA1 PRO 207 HA 0.00 0.01 0.44 -0.51 4.44 4.38 2blcA1 PRO 207 HB2 -0.07 0.13 -0.02 -0.04 2.28 2.28 2blcA1 PRO 207 HB3 -0.04 -0.03 0.12 -0.04 2.02 2.02 2blcA1 PRO 207 HG2 -0.58 0.07 -0.10 -0.04 2.03 1.38 2blcA1 PRO 207 HG3 -0.12 -0.07 0.04 -0.04 2.03 1.84 2blcA1 PRO 207 HD2 -0.96 0.04 0.18 -0.04 3.68 2.90 2blcA1 PRO 207 HD3 -0.08 0.09 0.28 -0.04 3.65 3.90 2blcA1 GLU 208 H 0.04 0.05 0.14 -0.55 8.60 8.29 2blcA1 GLU 208 HA 0.13 0.14 0.56 -0.75 4.29 4.36 2blcA1 GLU 208 HB2 0.04 -0.01 0.11 -0.04 2.09 2.19 2blcA1 GLU 208 HB3 0.03 -0.02 -0.04 -0.04 1.99 1.91 2blcA1 GLU 208 HG2 -0.02 -0.02 -0.02 -0.04 2.34 2.24 2blcA1 GLU 208 HG3 -0.09 0.01 0.02 -0.04 2.34 2.24 2blcA1 PHE 209 H -0.28 0.26 0.16 -0.55 8.34 7.93 2blcA1 PHE 209 HA 0.05 0.14 0.64 -0.75 4.62 4.70 2blcA1 PHE 209 HB2 0.10 0.02 -0.04 -0.04 3.15 3.20 2blcA1 PHE 209 HB3 0.03 0.09 -0.39 -0.04 3.06 2.74 2blcA1 PHE 209 HD2 0.17 0.17 -0.32 -0.04 7.28 7.25 2blcA1 PHE 209 HE2 0.01 0.02 -0.17 -0.04 7.38 7.20 2blcA1 PHE 209 HZ -0.51 -0.00 -0.14 -0.04 7.32 6.63 2blcA1 ASP 210 H 0.22 0.22 0.09 -0.55 8.40 8.38 2blcA1 ASP 210 HA -0.02 0.05 0.51 -0.75 4.63 4.41 2blcA1 ASP 210 HB2 0.08 0.07 0.13 -0.04 2.71 2.95 2blcA1 ASP 210 HB3 0.16 0.06 0.22 -0.04 2.70 3.10 2blcA1 GLU 211 H -0.17 0.22 0.28 -0.55 8.60 8.39 2blcA1 GLU 211 HA 0.17 0.12 0.40 -0.75 4.29 4.23 2blcA1 GLU 211 HB2 -0.11 -0.01 0.09 -0.04 2.09 2.02 2blcA1 GLU 211 HB3 -0.03 0.03 0.11 -0.04 1.99 2.05 2blcA1 GLU 211 HG2 -1.00 -0.01 -0.05 -0.04 2.34 1.24 2blcA1 GLU 211 HG3 -0.62 0.15 0.11 -0.04 2.34 1.94 2blcA1 SER 212 H 0.07 0.01 -0.37 -0.55 8.46 7.62 2blcA1 SER 212 HA 0.07 0.20 0.56 -0.75 4.49 4.56 2blcA1 SER 212 HB2 0.03 0.05 0.08 -0.04 3.95 4.07 2blcA1 SER 212 HB3 0.03 -0.03 0.06 -0.04 3.93 3.95 2blcA1 GLU 213 H 0.16 0.22 -0.22 -0.55 8.60 8.22 2blcA1 GLU 213 HA -0.03 0.13 0.60 -0.75 4.29 4.23 2blcA1 GLU 213 HB2 -0.21 -0.05 0.18 -0.04 2.09 1.97 2blcA1 GLU 213 HB3 -0.01 -0.04 0.08 -0.04 1.99 1.99 2blcA1 GLU 213 HG2 0.25 0.22 0.13 -0.04 2.34 2.90 2blcA1 GLU 213 HG3 0.06 0.01 -0.12 -0.04 2.34 2.25 2blcA1 PHE 214 H 0.29 0.23 -0.63 -0.55 8.34 7.68 2blcA1 PHE 214 HA 0.11 0.33 0.97 -0.75 4.62 5.27 2blcA1 PHE 214 HB2 0.26 -0.02 -0.11 -0.04 3.15 3.24 2blcA1 PHE 214 HB3 0.27 -0.07 -0.11 -0.04 3.06 3.10 2blcA1 PHE 214 HD2 0.21 -0.02 -0.42 -0.04 7.28 7.01 2blcA1 PHE 214 HE2 0.04 0.01 -0.33 -0.04 7.38 7.05 2blcA1 PHE 214 HZ -0.01 0.05 -0.16 -0.04 7.32 7.16 2blcA1 ARG 215 H 0.28 0.45 0.26 -0.55 8.46 8.91 2blcA1 ARG 215 HA 0.16 0.10 0.59 -0.75 4.34 4.44 2blcA1 ARG 215 HB2 0.04 -0.02 0.09 -0.04 1.90 1.97 2blcA1 ARG 215 HB3 0.07 0.09 -0.19 -0.04 1.80 1.73 2blcA1 ARG 215 HG2 0.06 0.06 -0.01 -0.04 1.67 1.74 2blcA1 ARG 215 HG3 0.02 0.03 -0.25 -0.04 1.67 1.42 2blcA1 ARG 215 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 2blcA1 ARG 215 HD3 0.02 0.03 -0.12 -0.04 3.22 3.11 2blcA1 VAL 216 H -0.04 0.14 0.12 -0.55 8.24 7.91 2blcA1 VAL 216 HA -0.43 0.10 0.62 -0.75 4.13 3.67 2blcA1 VAL 216 HB -0.32 0.01 -0.02 -0.04 2.12 1.75 2blcA1 VAL 216 HG13 -0.64 -0.00 -0.01 -0.04 0.97 0.28 2blcA1 VAL 216 HG23 -0.10 0.00 0.06 -0.04 0.95 0.87 2blcA1 THR 217 H -0.16 0.80 0.56 -0.55 8.28 8.94 2blcA1 THR 217 HA -0.05 0.19 0.95 -0.75 4.39 4.72 2blcA1 THR 217 HB -0.04 -0.04 0.05 -0.04 4.32 4.26 2blcA1 THR 217 HG23 -0.01 0.03 -0.10 -0.04 1.22 1.09 2blcA1 SER 218 H -0.14 0.25 0.27 -0.55 8.46 8.30 2blcA1 SER 218 HA -0.03 0.18 0.78 -0.75 4.49 4.66 2blcA1 SER 218 HB2 -0.04 -0.09 0.09 -0.04 3.95 3.87 2blcA1 SER 218 HB3 0.02 0.02 -0.04 -0.04 3.93 3.90 2blcA1 VAL 219 H -0.02 0.29 0.04 -0.55 8.24 8.00 2blcA1 VAL 219 HA -0.05 0.11 0.88 -0.75 4.13 4.32 2blcA1 VAL 219 HB -0.04 0.00 0.14 -0.04 2.12 2.19 2blcA1 VAL 219 HG13 -0.06 0.03 -0.03 -0.04 0.97 0.87 2blcA1 VAL 219 HG23 -0.10 -0.00 -0.23 -0.04 0.95 0.58 2blcA1 SER 220 H 0.05 0.53 0.18 -0.55 8.46 8.67 2blcA1 SER 220 HA 0.10 0.05 0.55 -0.75 4.49 4.44 2blcA1 SER 220 HB2 0.31 -0.04 0.19 -0.04 3.95 4.36 2blcA1 SER 220 HB3 0.23 0.11 0.21 -0.04 3.93 4.44 2blcA1 GLU 221 H 0.15 0.05 0.18 -0.55 8.60 8.44 2blcA1 GLU 221 HA 0.01 0.09 0.50 -0.75 4.29 4.14 2blcA1 GLU 221 HB2 -0.07 0.01 -0.00 -0.04 2.09 1.99 2blcA1 GLU 221 HB3 -0.07 -0.01 0.15 -0.04 1.99 2.02 2blcA1 GLU 221 HG2 0.04 -0.04 0.12 -0.04 2.34 2.42 2blcA1 GLU 221 HG3 0.00 0.01 0.07 -0.04 2.34 2.38 2blcA1 VAL 222 H -0.05 0.08 0.16 -0.55 8.24 7.88 2blcA1 VAL 222 HA 0.03 0.20 0.67 -0.75 4.13 4.28 2blcA1 VAL 222 HB -0.05 -0.03 0.11 -0.04 2.12 2.11 2blcA1 VAL 222 HG13 -0.03 -0.01 -0.09 -0.04 0.97 0.80 2blcA1 VAL 222 HG23 -0.04 0.00 -0.01 -0.04 0.95 0.87 2blcA1 TYR 223 H 0.10 0.55 0.42 -0.55 8.29 8.81 2blcA1 TYR 223 HA -0.01 0.19 0.97 -0.75 4.56 4.96 2blcA1 TYR 223 HB2 -0.10 0.03 0.04 -0.04 3.06 3.00 2blcA1 TYR 223 HB3 0.01 -0.06 -0.03 -0.04 2.98 2.86 2blcA1 TYR 223 HD2 0.01 0.03 -0.08 -0.04 7.15 7.07 2blcA1 TYR 223 HE2 0.12 0.00 -0.05 -0.04 6.85 6.88 2blcA1 ASN 224 H 0.07 0.21 0.11 -0.55 8.53 8.38 2blcA1 ASN 224 HA 0.02 0.33 0.85 -0.75 4.76 5.20 2blcA1 ASN 224 HB2 -0.00 0.04 -0.10 -0.04 2.88 2.78 2blcA1 ASN 224 HB3 0.01 -0.01 0.15 -0.04 2.79 2.90 2blcA1 ASN 224 HD21 0.01 0.02 -0.06 -0.04 7.03 6.96 2blcA1 ASN 224 HD22 -0.00 0.03 -0.05 -0.04 7.74 7.67 2blcA1 SER 225 H 0.02 0.82 0.13 -0.55 8.46 8.89 2blcA1 SER 225 HA 0.05 0.13 0.90 -0.75 4.49 4.81 2blcA1 SER 225 HB2 0.03 -0.10 0.02 -0.04 3.95 3.87 2blcA1 SER 225 HB3 -0.00 0.14 0.15 -0.04 3.93 4.17 2blcA1 LYS 226 H 0.04 0.22 0.05 -0.55 8.42 8.17 2blcA1 LYS 226 HA 0.03 0.05 0.32 -0.75 4.32 3.96 2blcA1 LYS 226 HB2 0.04 0.16 -0.10 -0.04 1.87 1.93 2blcA1 LYS 226 HB3 0.04 0.03 0.23 -0.04 1.79 2.05 2blcA1 LYS 226 HG2 0.03 0.03 0.05 -0.04 1.46 1.54 2blcA1 LYS 226 HG3 0.04 -0.12 -0.09 -0.04 1.46 1.25 2blcA1 LYS 226 HD2 0.05 0.03 -0.05 -0.04 1.69 1.68 2blcA1 LYS 226 HD3 0.04 0.02 0.01 -0.04 1.68 1.72 2blcA1 LYS 226 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 2blcA1 LYS 226 HE3 0.04 -0.08 0.01 -0.04 2.99 2.93 2blcA1 GLY 227 H 0.02 0.02 -0.49 -0.55 8.43 7.44 2blcA1 GLY 227 HA2 0.01 -0.02 0.27 -0.51 4.01 3.76 2blcA1 GLY 227 HA3 0.02 0.23 0.80 -0.51 4.01 4.55 2blcA1 THR 228 H 0.03 0.41 -0.30 -0.55 8.28 7.87 2blcA1 THR 228 HA 0.01 0.14 0.67 -0.75 4.39 4.46 2blcA1 THR 228 HB -0.00 -0.08 0.04 -0.04 4.32 4.23 2blcA1 THR 228 HG23 0.04 0.04 -0.07 -0.04 1.22 1.19 2blcA1 THR 229 H -0.01 0.23 0.29 -0.55 8.28 8.24 2blcA1 THR 229 HA -0.01 0.38 1.10 -0.75 4.39 5.10 2blcA1 THR 229 HB -0.02 -0.04 0.15 -0.04 4.32 4.37 2blcA1 THR 229 HG23 -0.01 0.01 -0.05 -0.04 1.22 1.13 2blcA1 LEU 230 H -0.07 0.44 0.43 -0.55 8.37 8.63 2blcA1 LEU 230 HA -0.20 0.30 0.82 -0.75 4.35 4.52 2blcA1 LEU 230 HB2 -0.39 0.03 0.03 -0.04 1.64 1.27 2blcA1 LEU 230 HB3 -0.23 0.05 -0.22 -0.04 1.64 1.20 2blcA1 LEU 230 HG -0.41 0.01 -0.22 -0.04 1.64 0.98 2blcA1 LEU 230 HD13 -0.19 -0.02 -0.18 -0.04 0.93 0.51 2blcA1 LEU 230 HD23 -0.03 0.06 -0.20 -0.04 0.89 0.67 2blcA1 ASP 231 H -0.42 0.31 0.37 -0.55 8.40 8.12 2blcA1 ASP 231 HA -0.54 0.23 0.77 -0.75 4.63 4.34 2blcA1 ASP 231 HB2 -0.15 0.09 0.03 -0.04 2.71 2.63 2blcA1 ASP 231 HB3 -0.15 0.01 -0.12 -0.04 2.70 2.39 2blcA1 PHE 232 H -0.18 0.23 0.14 -0.55 8.34 7.98 2blcA1 PHE 232 HA -0.16 0.25 1.11 -0.75 4.62 5.06 2blcA1 PHE 232 HB2 -0.19 -0.05 0.14 -0.04 3.15 3.01 2blcA1 PHE 232 HB3 -0.32 0.08 -0.04 -0.04 3.06 2.74 2blcA1 PHE 232 HD2 -0.56 0.04 -0.05 -0.04 7.28 6.67 2blcA1 PHE 232 HE2 -0.96 -0.01 -0.11 -0.04 7.38 6.25 2blcA1 PHE 232 HZ -0.47 -0.06 -0.27 -0.04 7.32 6.48 2blcA1 LEU 233 H 0.08 0.73 0.35 -0.55 8.37 8.98 2blcA1 LEU 233 HA -0.05 0.33 1.05 -0.75 4.35 4.93 2blcA1 LEU 233 HB2 0.06 0.02 0.13 -0.04 1.64 1.81 2blcA1 LEU 233 HB3 -0.26 -0.01 0.07 -0.04 1.64 1.41 2blcA1 LEU 233 HG -0.11 -0.05 -0.07 -0.04 1.64 1.37 2blcA1 LEU 233 HD13 -0.15 -0.00 -0.05 -0.04 0.93 0.68 2blcA1 LEU 233 HD23 -0.13 -0.00 -0.02 -0.04 0.89 0.70 2blcA1 VAL 234 H -0.16 0.53 0.42 -0.55 8.24 8.48 2blcA1 VAL 234 HA -0.11 0.32 1.21 -0.75 4.13 4.80 2blcA1 VAL 234 HB -0.14 -0.12 0.13 -0.04 2.12 1.96 2blcA1 VAL 234 HG13 -0.49 0.02 -0.17 -0.04 0.97 0.29 2blcA1 VAL 234 HG23 -0.06 0.01 -0.21 -0.04 0.95 0.65 2blcA1 TYR 235 H 0.12 0.63 0.35 -0.55 8.29 8.83 2blcA1 TYR 235 HA 0.01 0.23 0.95 -0.75 4.56 4.99 2blcA1 TYR 235 HB2 -0.15 -0.06 0.05 -0.04 3.06 2.86 2blcA1 TYR 235 HB3 0.10 0.02 -0.09 -0.04 2.98 2.98 2blcA1 TYR 235 HD2 0.00 0.09 -0.17 -0.04 7.15 7.03 2blcA1 TYR 235 HE2 -0.16 0.01 -0.11 -0.04 6.85 6.55 2blcA1 SER 236 H 0.20 0.54 0.36 -0.55 8.46 9.02 2blcA1 SER 236 HA 0.14 0.23 1.09 -0.75 4.49 5.19 2blcA1 SER 236 HB2 0.04 0.04 0.03 -0.04 3.95 4.01 2blcA1 SER 236 HB3 0.01 0.05 0.11 -0.04 3.93 4.07 2blcA1 LYS 237 H 0.07 0.52 0.32 -0.55 8.42 8.77 2blcA1 LYS 237 HA -0.64 0.11 0.52 -0.75 4.32 3.55 2blcA1 LYS 237 HB2 -0.14 0.12 0.25 -0.04 1.87 2.06 2blcA1 LYS 237 HB3 -0.07 -0.05 0.18 -0.04 1.79 1.81 2blcA1 LYS 237 HG2 -0.12 -0.06 -0.00 -0.04 1.46 1.25 2blcA1 LYS 237 HG3 -0.25 -0.08 0.08 -0.04 1.46 1.18 2blcA1 LYS 237 HD2 -0.37 -0.06 0.07 -0.04 1.69 1.29 2blcA1 LYS 237 HD3 -0.50 0.12 0.07 -0.04 1.68 1.32 2blcA1 LYS 237 HE2 -0.07 -0.06 0.02 -0.04 2.99 2.85 2blcA1 LYS 237 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2blcA1 VAL 238 H -0.25 0.68 0.29 -0.55 8.24 8.41 2blcA1 VAL 238 HA -0.04 0.15 0.53 -0.75 4.13 4.02 2blcA1 VAL 238 HB -0.06 -0.03 0.09 -0.04 2.12 2.08 2blcA1 VAL 238 HG13 -0.01 -0.02 0.01 -0.04 0.97 0.91 2blcA1 VAL 238 HG23 -0.01 0.10 -0.41 -0.04 0.95 0.59