============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 5 1.000 41.307 74.539 -7.314 -99.200 -91.000 PHE 6 1.000 43.662 67.807 -1.683 -99.200 -91.000 TRP 11 1.040 44.173 57.331 -10.809 -99.200 -91.000 TRP6 11 1.020 46.441 56.803 -10.627 -99.200 -91.000 HIS 25 0.900 56.156 59.346 -19.955 -99.200 -91.000 TYR 46 0.840 47.714 48.126 -10.322 -99.200 -91.000 PHE 49 1.000 53.607 50.897 -11.572 -99.200 -91.000 TYR 66 0.840 38.873 47.332 10.456 -99.200 -91.000 PHE 73 1.000 40.372 43.388 12.162 -99.200 -91.000 TRP 89 1.040 47.124 63.622 1.182 -99.200 -91.000 TRP6 89 1.020 45.651 65.024 2.369 -99.200 -91.000 HIS 94 0.900 33.809 57.440 -3.678 -99.200 -91.000 HIS 99 0.900 25.834 55.666 -0.177 -99.200 -91.000 PHE 101 1.000 32.106 47.295 -1.815 -99.200 -91.000 HIS 114 0.900 44.503 53.359 13.004 -99.200 -91.000 PHE 143 1.000 24.694 71.265 7.528 -99.200 -91.000 TRP 156 1.040 38.654 70.070 12.517 -99.200 -91.000 TRP6 156 1.020 36.994 69.230 11.073 -99.200 -91.000 TYR 163 0.840 27.582 67.755 -1.910 -99.200 -91.000 TRP 167 1.040 22.524 65.514 -5.125 -99.200 -91.000 TRP6 167 1.020 22.136 66.978 -6.919 -99.200 -91.000 HIS 184 0.900 32.049 72.705 -2.276 -99.200 -91.000 TRP 190 1.040 27.347 71.417 10.914 -99.200 -91.000 TRP6 190 1.020 29.163 70.296 11.869 -99.200 -91.000 HIS 194 0.900 27.250 73.178 13.733 -99.200 -91.000 TYR 207 0.840 30.953 69.300 -7.674 -99.200 -91.000 HIS 223 0.900 33.309 83.612 -1.867 -99.200 -91.000 PHE 228 1.000 37.897 71.057 -9.599 -99.200 -91.000 PHE 239 1.000 44.129 64.283 -12.123 -99.200 -91.000 HIS 247 0.900 45.539 83.704 -12.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 8timB1 ALA 2 HA 0.02 -0.13 0.20 -0.75 4.34 3.68 8timB1 ALA 2 HB3 0.02 -0.06 0.07 -0.04 1.41 1.40 8timB1 PRO 3 HA 0.01 0.02 0.46 -0.51 4.44 4.42 8timB1 PRO 3 HB2 0.02 0.05 0.06 -0.04 2.28 2.37 8timB1 PRO 3 HB3 0.01 -0.05 0.09 -0.04 2.02 2.03 8timB1 PRO 3 HG2 0.03 0.04 -0.01 -0.04 2.03 2.05 8timB1 PRO 3 HG3 0.02 -0.05 0.05 -0.04 2.03 2.01 8timB1 PRO 3 HD2 0.03 0.19 0.14 -0.04 3.68 4.00 8timB1 PRO 3 HD3 0.02 -0.00 0.15 -0.04 3.65 3.77 8timB1 ARG 4 H 0.03 0.06 0.12 -0.55 8.46 8.11 8timB1 ARG 4 HA 0.05 0.26 0.88 -0.75 4.34 4.78 8timB1 ARG 4 HB2 0.04 -0.11 0.10 -0.04 1.90 1.88 8timB1 ARG 4 HB3 0.05 -0.01 -0.07 -0.04 1.80 1.74 8timB1 ARG 4 HG2 0.03 0.17 -0.04 -0.04 1.67 1.79 8timB1 ARG 4 HG3 0.02 -0.07 -0.03 -0.04 1.67 1.54 8timB1 ARG 4 HD2 0.03 -0.07 -0.73 -0.04 3.22 2.40 8timB1 ARG 4 HD3 0.01 0.32 -0.26 -0.04 3.22 3.26 8timB1 LYS 5 H 0.09 0.18 0.07 -0.55 8.42 8.20 8timB1 LYS 5 HA 0.12 -0.03 0.54 -0.75 4.32 4.19 8timB1 LYS 5 HB2 0.09 -0.00 0.05 -0.04 1.87 1.97 8timB1 LYS 5 HB3 0.11 -0.03 0.13 -0.04 1.79 1.97 8timB1 LYS 5 HG2 0.14 -0.10 -0.10 -0.04 1.46 1.36 8timB1 LYS 5 HG3 0.13 0.18 -0.33 -0.04 1.46 1.41 8timB1 LYS 5 HD2 0.08 -0.00 -0.02 -0.04 1.69 1.71 8timB1 LYS 5 HD3 0.08 -0.08 -0.08 -0.04 1.68 1.56 8timB1 LYS 5 HE2 0.06 -0.14 -0.59 -0.04 2.99 2.28 8timB1 LYS 5 HE3 0.08 0.22 -0.98 -0.04 2.99 2.27 8timB1 PHE 6 H 0.22 0.14 0.25 -0.55 8.34 8.40 8timB1 PHE 6 HA 0.02 0.11 0.38 -0.75 4.62 4.38 8timB1 PHE 6 HB2 0.00 0.03 0.14 -0.04 3.15 3.29 8timB1 PHE 6 HB3 0.00 -0.09 0.03 -0.04 3.06 2.96 8timB1 PHE 6 HD2 -0.02 0.08 -0.08 -0.04 7.28 7.22 8timB1 PHE 6 HE2 -0.02 0.09 -0.01 -0.04 7.38 7.40 8timB1 PHE 6 HZ -0.59 -0.09 0.01 -0.04 7.32 6.61 8timB1 PHE 7 H -0.37 0.73 0.55 -0.55 8.34 8.70 8timB1 PHE 7 HA -0.16 0.27 1.17 -0.75 4.62 5.14 8timB1 PHE 7 HB2 -0.14 0.20 0.07 -0.04 3.15 3.24 8timB1 PHE 7 HB3 -0.24 -0.14 0.10 -0.04 3.06 2.73 8timB1 PHE 7 HD2 -0.16 0.01 -0.20 -0.04 7.28 6.89 8timB1 PHE 7 HE2 -0.46 -0.05 -0.18 -0.04 7.38 6.65 8timB1 PHE 7 HZ -1.50 -0.07 -0.22 -0.04 7.32 5.49 8timB1 VAL 8 H -0.57 1.11 0.34 -0.55 8.24 8.57 8timB1 VAL 8 HA -0.02 0.09 1.08 -0.75 4.13 4.52 8timB1 VAL 8 HB -0.14 0.03 0.01 -0.04 2.12 1.98 8timB1 VAL 8 HG13 0.02 -0.03 -0.26 -0.04 0.97 0.65 8timB1 VAL 8 HG23 0.11 -0.00 -0.21 -0.04 0.95 0.81 8timB1 GLY 9 H 0.07 0.79 0.31 -0.55 8.43 9.05 8timB1 GLY 9 HA2 -0.19 0.24 0.92 -0.51 4.01 4.47 8timB1 GLY 9 HA3 -0.00 -0.05 0.27 -0.51 4.01 3.72 8timB1 GLY 10 H -0.04 0.86 0.39 -0.55 8.43 9.09 8timB1 GLY 10 HA2 -0.03 0.08 0.93 -0.51 4.01 4.48 8timB1 GLY 10 HA3 -0.23 0.05 0.34 -0.51 4.01 3.66 8timB1 ASN 11 H -0.05 1.26 0.34 -0.55 8.53 9.54 8timB1 ASN 11 HA -0.18 0.12 1.07 -0.75 4.76 5.02 8timB1 ASN 11 HB2 -0.03 0.01 -0.12 -0.04 2.88 2.71 8timB1 ASN 11 HB3 0.00 0.02 0.03 -0.04 2.79 2.80 8timB1 ASN 11 HD21 -0.30 -0.06 -0.05 -0.04 7.03 6.58 8timB1 ASN 11 HD22 -0.02 0.02 -0.08 -0.04 7.74 7.61 8timB1 TRP 12 H -0.17 0.56 0.20 -0.55 7.97 8.02 8timB1 TRP 12 HA -0.10 0.02 0.29 -0.75 4.62 4.08 8timB1 TRP 12 HB2 -0.02 0.19 0.21 -0.04 3.23 3.58 8timB1 TRP 12 HB3 -0.03 -0.00 0.04 -0.04 3.23 3.19 8timB1 TRP 12 HD1 -0.19 -0.08 -0.48 -0.04 7.22 6.44 8timB1 TRP 12 HE1 -0.34 0.12 -0.19 -0.04 10.20 9.75 8timB1 TRP 12 HE3 0.03 -0.03 -0.01 -0.04 7.59 7.54 8timB1 TRP 12 HZ2 -0.03 0.06 -0.11 -0.04 7.44 7.32 8timB1 TRP 12 HZ3 0.04 -0.00 -0.07 -0.04 7.13 7.06 8timB1 TRP 12 HH2 0.00 0.04 -0.09 -0.04 7.19 7.11 8timB1 LYS 13 H 0.07 0.04 -0.27 -0.55 8.42 7.71 8timB1 LYS 13 HA -0.01 -0.01 0.20 -0.75 4.32 3.74 8timB1 LYS 13 HB2 0.04 0.23 -0.21 -0.04 1.87 1.89 8timB1 LYS 13 HB3 -0.00 -0.12 0.10 -0.04 1.79 1.74 8timB1 LYS 13 HG2 -0.07 -0.04 -0.13 -0.04 1.46 1.17 8timB1 LYS 13 HG3 0.01 0.25 -0.24 -0.04 1.46 1.44 8timB1 LYS 13 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.61 8timB1 LYS 13 HD3 -0.08 -0.06 -0.03 -0.04 1.68 1.47 8timB1 LYS 13 HE2 0.02 0.05 -0.04 -0.04 2.99 2.98 8timB1 LYS 13 HE3 0.02 -0.04 -0.03 -0.04 2.99 2.90 8timB1 MET 14 H 0.03 0.11 0.06 -0.55 8.47 8.13 8timB1 MET 14 HA 0.07 0.14 0.71 -0.75 4.52 4.68 8timB1 MET 14 HB2 0.03 -0.03 0.07 -0.04 2.15 2.18 8timB1 MET 14 HB3 0.04 -0.02 0.22 -0.04 2.03 2.22 8timB1 MET 14 HG2 0.04 0.00 0.10 -0.04 2.63 2.73 8timB1 MET 14 HG3 0.05 0.02 -0.02 -0.04 2.56 2.57 8timB1 MET 14 HE3 0.04 0.00 0.03 -0.04 2.10 2.13 8timB1 ASN 15 H 0.11 0.54 -0.22 -0.55 8.53 8.41 8timB1 ASN 15 HA 0.01 0.05 0.73 -0.75 4.76 4.80 8timB1 ASN 15 HB2 0.02 0.46 0.03 -0.04 2.88 3.34 8timB1 ASN 15 HB3 -0.06 -0.09 -0.00 -0.04 2.79 2.59 8timB1 ASN 15 HD21 -0.01 -0.05 -0.00 -0.04 7.03 6.93 8timB1 ASN 15 HD22 -0.02 -0.06 0.09 -0.04 7.74 7.71 8timB1 GLY 16 H -0.05 0.04 0.09 -0.55 8.43 7.97 8timB1 GLY 16 HA2 -0.18 -0.05 0.36 -0.51 4.01 3.63 8timB1 GLY 16 HA3 -0.19 0.24 0.68 -0.51 4.01 4.23 8timB1 ASP 17 H -0.25 0.10 0.19 -0.55 8.40 7.89 8timB1 ASP 17 HA -0.16 0.27 0.66 -0.75 4.63 4.65 8timB1 ASP 17 HB2 -0.07 0.01 0.18 -0.04 2.71 2.79 8timB1 ASP 17 HB3 -0.05 0.17 -0.08 -0.04 2.70 2.70 8timB1 LYS 18 H -0.20 0.22 0.14 -0.55 8.42 8.02 8timB1 LYS 18 HA -0.63 0.18 0.35 -0.75 4.32 3.46 8timB1 LYS 18 HB2 -0.24 -0.03 0.14 -0.04 1.87 1.70 8timB1 LYS 18 HB3 -0.46 0.10 -0.01 -0.04 1.79 1.37 8timB1 LYS 18 HG2 -1.19 0.04 0.02 -0.04 1.46 0.29 8timB1 LYS 18 HG3 -0.20 -0.03 0.05 -0.04 1.46 1.24 8timB1 LYS 18 HD2 -0.19 0.01 0.03 -0.04 1.69 1.49 8timB1 LYS 18 HD3 -0.40 0.03 0.01 -0.04 1.68 1.28 8timB1 LYS 18 HE2 -1.06 0.01 0.01 -0.04 2.99 1.91 8timB1 LYS 18 HE3 -0.24 0.00 0.01 -0.04 2.99 2.72 8timB1 LYS 19 H -0.13 0.07 -0.09 -0.55 8.42 7.72 8timB1 LYS 19 HA -0.03 0.16 0.39 -0.75 4.32 4.08 8timB1 LYS 19 HB2 -0.05 0.08 0.10 -0.04 1.87 1.96 8timB1 LYS 19 HB3 -0.07 -0.09 0.14 -0.04 1.79 1.72 8timB1 LYS 19 HG2 -0.05 -0.04 -0.03 -0.04 1.46 1.30 8timB1 LYS 19 HG3 -0.04 0.05 -0.07 -0.04 1.46 1.36 8timB1 LYS 19 HD2 -0.03 0.04 0.00 -0.04 1.69 1.67 8timB1 LYS 19 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 8timB1 LYS 19 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 8timB1 LYS 19 HE3 -0.03 0.04 -0.02 -0.04 2.99 2.94 8timB1 SER 20 H -0.11 0.03 -0.09 -0.55 8.46 7.75 8timB1 SER 20 HA -0.08 0.12 0.41 -0.75 4.49 4.19 8timB1 SER 20 HB2 -0.13 0.10 0.06 -0.04 3.95 3.94 8timB1 SER 20 HB3 -0.10 0.01 0.10 -0.04 3.93 3.90 8timB1 LEU 21 H -0.18 0.39 -0.31 -0.55 8.37 7.71 8timB1 LEU 21 HA -0.34 0.06 0.56 -0.75 4.35 3.88 8timB1 LEU 21 HB2 -0.31 0.28 0.26 -0.04 1.64 1.83 8timB1 LEU 21 HB3 -0.03 0.04 0.09 -0.04 1.64 1.69 8timB1 LEU 21 HG -0.40 0.04 0.00 -0.04 1.64 1.25 8timB1 LEU 21 HD13 -0.63 -0.04 -0.01 -0.04 0.93 0.22 8timB1 LEU 21 HD23 -0.31 -0.02 -0.10 -0.04 0.89 0.42 8timB1 GLY 22 H 0.08 0.76 -0.05 -0.55 8.43 8.67 8timB1 GLY 22 HA2 0.11 0.02 0.36 -0.51 4.01 3.98 8timB1 GLY 22 HA3 0.17 0.07 0.34 -0.51 4.01 4.07 8timB1 GLU 23 H -0.01 0.35 -0.33 -0.55 8.60 8.06 8timB1 GLU 23 HA 0.04 0.03 0.42 -0.75 4.29 4.03 8timB1 GLU 23 HB2 -0.05 0.10 0.22 -0.04 2.09 2.32 8timB1 GLU 23 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.91 8timB1 GLU 23 HG2 -0.02 0.11 0.03 -0.04 2.34 2.41 8timB1 GLU 23 HG3 -0.03 -0.09 -0.02 -0.04 2.34 2.17 8timB1 LEU 24 H -0.06 0.48 -0.13 -0.55 8.37 8.12 8timB1 LEU 24 HA -0.00 -0.07 0.49 -0.75 4.35 4.01 8timB1 LEU 24 HB2 -0.12 -0.01 0.07 -0.04 1.64 1.53 8timB1 LEU 24 HB3 -0.19 0.17 0.23 -0.04 1.64 1.81 8timB1 LEU 24 HG -0.07 0.01 -0.28 -0.04 1.64 1.26 8timB1 LEU 24 HD13 -0.04 0.06 -0.22 -0.04 0.93 0.69 8timB1 LEU 24 HD23 -0.79 -0.00 -0.00 -0.04 0.89 0.05 8timB1 ILE 25 H 0.01 0.73 -0.02 -0.55 8.25 8.41 8timB1 ILE 25 HA 0.11 0.00 0.38 -0.75 4.18 3.92 8timB1 ILE 25 HB 0.01 0.07 0.08 -0.04 1.89 2.01 8timB1 ILE 25 HG12 0.22 -0.04 -0.03 -0.04 1.49 1.60 8timB1 ILE 25 HG13 0.06 0.13 -0.09 -0.04 1.21 1.27 8timB1 ILE 25 HG23 -0.01 -0.03 -0.25 -0.04 0.93 0.60 8timB1 ILE 25 HD13 -0.06 -0.01 -0.09 -0.04 0.88 0.69 8timB1 HIS 26 H 0.12 0.42 -0.50 -0.55 8.41 7.91 8timB1 HIS 26 HA 0.00 -0.00 0.33 -0.75 4.63 4.21 8timB1 HIS 26 HB2 -0.00 0.03 0.12 -0.04 3.26 3.38 8timB1 HIS 26 HB3 -0.00 0.61 0.29 -0.04 3.20 4.06 8timB1 HIS 26 HD2 -0.00 -0.03 -0.02 -0.04 6.97 6.87 8timB1 HIS 26 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 8timB1 THR 27 H -0.01 0.26 0.05 -0.55 8.28 8.03 8timB1 THR 27 HA -0.19 0.02 0.34 -0.75 4.39 3.79 8timB1 THR 27 HB 0.01 0.02 -0.09 -0.04 4.32 4.22 8timB1 THR 27 HG23 -0.01 -0.03 0.02 -0.04 1.22 1.16 8timB1 LEU 28 H 0.01 0.62 -0.35 -0.55 8.37 8.11 8timB1 LEU 28 HA 0.03 -0.03 0.42 -0.75 4.35 4.02 8timB1 LEU 28 HB2 0.10 0.29 0.19 -0.04 1.64 2.18 8timB1 LEU 28 HB3 0.09 -0.01 -0.01 -0.04 1.64 1.67 8timB1 LEU 28 HG 0.21 -0.02 -0.09 -0.04 1.64 1.70 8timB1 LEU 28 HD13 0.25 -0.02 -0.14 -0.04 0.93 0.97 8timB1 LEU 28 HD23 0.34 -0.00 -0.16 -0.04 0.89 1.03 8timB1 ASN 29 H -0.00 0.83 0.13 -0.55 8.53 8.94 8timB1 ASN 29 HA -0.00 -0.08 0.45 -0.75 4.76 4.37 8timB1 ASN 29 HB2 -0.02 0.16 0.20 -0.04 2.88 3.18 8timB1 ASN 29 HB3 -0.01 -0.06 0.00 -0.04 2.79 2.69 8timB1 ASN 29 HD21 0.01 0.68 0.18 -0.04 7.03 7.86 8timB1 ASN 29 HD22 0.03 -0.11 0.01 -0.04 7.74 7.63 8timB1 GLY 30 H -0.13 0.40 -0.27 -0.55 8.43 7.88 8timB1 GLY 30 HA2 -0.05 0.04 0.56 -0.51 4.01 4.05 8timB1 GLY 30 HA3 -0.11 -0.09 0.31 -0.51 4.01 3.61 8timB1 ALA 31 H -0.04 0.73 -0.37 -0.55 8.40 8.18 8timB1 ALA 31 HA -0.03 0.07 0.82 -0.75 4.34 4.45 8timB1 ALA 31 HB3 -0.03 -0.01 0.08 -0.04 1.41 1.42 8timB1 LYS 32 H -0.02 0.15 0.15 -0.55 8.42 8.14 8timB1 LYS 32 HA -0.02 0.16 0.73 -0.75 4.32 4.43 8timB1 LYS 32 HB2 -0.02 0.02 0.05 -0.04 1.87 1.88 8timB1 LYS 32 HB3 -0.02 -0.04 0.10 -0.04 1.79 1.80 8timB1 LYS 32 HG2 -0.02 -0.05 -0.04 -0.04 1.46 1.30 8timB1 LYS 32 HG3 -0.02 0.05 -0.90 -0.04 1.46 0.55 8timB1 LYS 32 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.62 8timB1 LYS 32 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.53 8timB1 LYS 32 HE2 -0.03 -0.04 -0.14 -0.04 2.99 2.75 8timB1 LYS 32 HE3 -0.02 0.07 -0.25 -0.04 2.99 2.76 8timB1 LEU 33 H -0.02 0.27 0.10 -0.55 8.37 8.18 8timB1 LEU 33 HA -0.03 0.11 0.78 -0.75 4.35 4.46 8timB1 LEU 33 HB2 -0.03 0.05 -0.04 -0.04 1.64 1.58 8timB1 LEU 33 HB3 -0.05 0.06 -0.12 -0.04 1.64 1.48 8timB1 LEU 33 HG -0.03 -0.05 -0.66 -0.04 1.64 0.86 8timB1 LEU 33 HD13 -0.04 0.02 -0.14 -0.04 0.93 0.73 8timB1 LEU 33 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.67 8timB1 SER 34 H -0.01 0.13 0.02 -0.55 8.46 8.05 8timB1 SER 34 HA -0.01 0.05 0.40 -0.75 4.49 4.18 8timB1 SER 34 HB2 0.02 -0.10 -0.01 -0.04 3.95 3.82 8timB1 SER 34 HB3 -0.00 0.08 0.09 -0.04 3.93 4.06 8timB1 ALA 35 H 0.00 0.13 0.21 -0.55 8.40 8.19 8timB1 ALA 35 HA 0.01 0.22 0.46 -0.75 4.34 4.27 8timB1 ALA 35 HB3 0.01 -0.00 0.12 -0.04 1.41 1.50 8timB1 ASP 36 H 0.02 -0.10 -0.42 -0.55 8.40 7.36 8timB1 ASP 36 HA 0.04 0.06 0.41 -0.75 4.63 4.39 8timB1 ASP 36 HB2 0.02 -0.11 0.04 -0.04 2.71 2.62 8timB1 ASP 36 HB3 0.04 0.07 -0.07 -0.04 2.70 2.70 8timB1 THR 37 H 0.04 0.28 -0.38 -0.55 8.28 7.67 8timB1 THR 37 HA 0.14 0.26 0.88 -0.75 4.39 4.92 8timB1 THR 37 HB 0.03 -0.01 -0.05 -0.04 4.32 4.24 8timB1 THR 37 HG23 0.06 -0.02 -0.20 -0.04 1.22 1.02 8timB1 GLU 38 H -0.01 0.70 0.26 -0.55 8.60 9.00 8timB1 GLU 38 HA -0.07 0.13 0.81 -0.75 4.29 4.40 8timB1 GLU 38 HB2 0.06 0.05 -0.09 -0.04 2.09 2.08 8timB1 GLU 38 HB3 0.01 0.05 0.13 -0.04 1.99 2.13 8timB1 GLU 38 HG2 -0.32 -0.13 -0.22 -0.04 2.34 1.63 8timB1 GLU 38 HG3 -0.01 0.06 -0.02 -0.04 2.34 2.34 8timB1 VAL 39 H -0.14 0.31 0.15 -0.55 8.24 8.01 8timB1 VAL 39 HA -0.42 0.37 1.24 -0.75 4.13 4.56 8timB1 VAL 39 HB -0.18 0.03 0.04 -0.04 2.12 1.98 8timB1 VAL 39 HG13 -0.14 0.03 -0.27 -0.04 0.97 0.55 8timB1 VAL 39 HG23 -0.07 -0.00 -0.14 -0.04 0.95 0.70 8timB1 VAL 40 H -0.35 0.59 0.38 -0.55 8.24 8.31 8timB1 VAL 40 HA -0.15 0.36 0.68 -0.75 4.13 4.26 8timB1 VAL 40 HB -0.54 -0.05 -0.07 -0.04 2.12 1.42 8timB1 VAL 40 HG13 -0.28 -0.04 -0.40 -0.04 0.97 0.21 8timB1 VAL 40 HG23 -0.53 0.03 -0.47 -0.04 0.95 -0.05 8timB1 CYS 41 H -0.18 0.74 0.31 -0.55 8.50 8.82 8timB1 CYS 41 HA -0.42 0.14 1.05 -0.75 4.58 4.60 8timB1 CYS 41 HB2 -0.56 0.00 0.05 -0.04 2.97 2.42 8timB1 CYS 41 HB3 -1.39 -0.04 -0.01 -0.04 2.97 1.49 8timB1 GLY 42 H -0.69 0.73 0.31 -0.55 8.43 8.23 8timB1 GLY 42 HA2 -0.24 0.46 0.83 -0.51 4.01 4.56 8timB1 GLY 42 HA3 -0.25 -0.09 0.33 -0.51 4.01 3.49 8timB1 ALA 43 H -0.21 0.37 0.15 -0.55 8.40 8.17 8timB1 ALA 43 HA 0.24 0.16 0.79 -0.75 4.34 4.78 8timB1 ALA 43 HB3 0.19 0.01 -0.07 -0.04 1.41 1.50 8timB1 PRO 44 HA 0.07 -0.00 0.49 -0.51 4.44 4.48 8timB1 PRO 44 HB2 0.13 -0.10 0.01 -0.04 2.28 2.27 8timB1 PRO 44 HB3 0.10 0.02 0.10 -0.04 2.02 2.19 8timB1 PRO 44 HG2 0.38 0.10 0.06 -0.04 2.03 2.53 8timB1 PRO 44 HG3 0.23 0.41 0.19 -0.04 2.03 2.82 8timB1 PRO 44 HD2 0.56 0.02 0.13 -0.04 3.68 4.35 8timB1 PRO 44 HD3 0.54 0.18 0.24 -0.04 3.65 4.57 8timB1 SER 45 H 0.00 0.13 0.17 -0.55 8.46 8.21 8timB1 SER 45 HA 0.01 0.11 0.33 -0.75 4.49 4.19 8timB1 SER 45 HB2 -0.02 0.05 -0.10 -0.04 3.95 3.84 8timB1 SER 45 HB3 -0.02 0.04 0.11 -0.04 3.93 4.02 8timB1 ILE 46 H -0.12 0.09 -0.14 -0.55 8.25 7.53 8timB1 ILE 46 HA -0.12 0.08 0.35 -0.75 4.18 3.73 8timB1 ILE 46 HB -0.64 0.03 -0.13 -0.04 1.89 1.11 8timB1 ILE 46 HG12 -0.19 0.02 0.00 -0.04 1.49 1.28 8timB1 ILE 46 HG13 -0.24 -0.18 -0.13 -0.04 1.21 0.61 8timB1 ILE 46 HG23 -0.21 0.01 0.02 -0.04 0.93 0.71 8timB1 ILE 46 HD13 -0.56 0.02 -0.09 -0.04 0.88 0.21 8timB1 TYR 47 H -0.00 0.66 -0.48 -0.55 8.29 7.92 8timB1 TYR 47 HA 0.12 0.20 1.11 -0.75 4.56 5.24 8timB1 TYR 47 HB2 0.22 0.10 -0.02 -0.04 3.06 3.32 8timB1 TYR 47 HB3 0.32 -0.05 0.11 -0.04 2.98 3.31 8timB1 TYR 47 HD2 0.01 0.06 -0.08 -0.04 7.15 7.09 8timB1 TYR 47 HE2 -0.07 0.07 -0.12 -0.04 6.85 6.69 8timB1 LEU 48 H 0.10 0.47 -0.16 -0.55 8.37 8.24 8timB1 LEU 48 HA 0.12 0.08 0.52 -0.75 4.35 4.31 8timB1 LEU 48 HB2 0.06 0.23 0.14 -0.04 1.64 2.03 8timB1 LEU 48 HB3 0.06 -0.02 0.11 -0.04 1.64 1.75 8timB1 LEU 48 HG 0.04 0.03 -0.09 -0.04 1.64 1.57 8timB1 LEU 48 HD13 0.02 0.02 -0.19 -0.04 0.93 0.74 8timB1 LEU 48 HD23 0.02 -0.04 0.02 -0.04 0.89 0.85 8timB1 ASP 49 H 0.11 0.14 -0.03 -0.55 8.40 8.07 8timB1 ASP 49 HA 0.07 0.25 0.42 -0.75 4.63 4.62 8timB1 ASP 49 HB2 0.07 0.02 0.13 -0.04 2.71 2.89 8timB1 ASP 49 HB3 0.12 -0.07 0.10 -0.04 2.70 2.80 8timB1 PHE 50 H 0.31 0.07 -0.26 -0.55 8.34 7.91 8timB1 PHE 50 HA 0.07 0.11 0.39 -0.75 4.62 4.43 8timB1 PHE 50 HB2 0.10 0.00 0.06 -0.04 3.15 3.28 8timB1 PHE 50 HB3 0.18 -0.01 0.06 -0.04 3.06 3.25 8timB1 PHE 50 HD2 0.09 0.05 -0.06 -0.04 7.28 7.32 8timB1 PHE 50 HE2 -0.02 -0.02 -0.05 -0.04 7.38 7.25 8timB1 PHE 50 HZ -0.03 0.04 0.04 -0.04 7.32 7.33 8timB1 ALA 51 H 0.25 0.30 -0.45 -0.55 8.40 7.95 8timB1 ALA 51 HA -0.00 -0.05 0.33 -0.75 4.34 3.87 8timB1 ALA 51 HB3 0.17 0.08 0.13 -0.04 1.41 1.75 8timB1 ARG 52 H 0.06 0.55 -0.05 -0.55 8.46 8.47 8timB1 ARG 52 HA 0.01 0.00 0.19 -0.75 4.34 3.79 8timB1 ARG 52 HB2 0.03 -0.10 -0.01 -0.04 1.90 1.78 8timB1 ARG 52 HB3 0.03 0.05 0.05 -0.04 1.80 1.89 8timB1 ARG 52 HG2 0.02 0.12 -0.02 -0.04 1.67 1.75 8timB1 ARG 52 HG3 0.01 -0.01 -0.16 -0.04 1.67 1.48 8timB1 ARG 52 HD2 0.02 -0.16 -0.06 -0.04 3.22 2.99 8timB1 ARG 52 HD3 0.02 0.14 -0.03 -0.04 3.22 3.30 8timB1 GLN 53 H 0.00 0.61 -0.19 -0.55 8.47 8.34 8timB1 GLN 53 HA -0.01 0.04 0.45 -0.75 4.36 4.09 8timB1 GLN 53 HB2 -0.01 -0.01 0.23 -0.04 2.15 2.31 8timB1 GLN 53 HB3 -0.03 -0.07 -0.06 -0.04 2.02 1.81 8timB1 GLN 53 HG2 0.03 -0.04 0.04 -0.04 2.40 2.38 8timB1 GLN 53 HG3 0.03 0.06 0.05 -0.04 2.39 2.49 8timB1 GLN 53 HE21 0.09 -0.10 -0.07 -0.04 6.97 6.85 8timB1 GLN 53 HE22 0.06 0.05 -0.04 -0.04 7.69 7.72 8timB1 LYS 54 H -0.19 0.44 -0.21 -0.55 8.42 7.91 8timB1 LYS 54 HA -0.08 0.09 0.77 -0.75 4.32 4.35 8timB1 LYS 54 HB2 -0.45 0.16 0.12 -0.04 1.87 1.66 8timB1 LYS 54 HB3 -0.17 -0.10 -0.09 -0.04 1.79 1.39 8timB1 LYS 54 HG2 -0.20 -0.09 0.00 -0.04 1.46 1.13 8timB1 LYS 54 HG3 -0.13 0.03 -0.02 -0.04 1.46 1.30 8timB1 LYS 54 HD2 -0.50 0.14 0.01 -0.04 1.69 1.29 8timB1 LYS 54 HD3 -1.40 -0.11 -0.02 -0.04 1.68 0.12 8timB1 LYS 54 HE2 -0.02 0.04 -0.05 -0.04 2.99 2.92 8timB1 LYS 54 HE3 0.07 -0.04 -0.03 -0.04 2.99 2.95 8timB1 LEU 55 H -0.04 0.78 0.06 -0.55 8.37 8.62 8timB1 LEU 55 HA 0.02 -0.08 0.48 -0.75 4.35 4.01 8timB1 LEU 55 HB2 0.01 0.09 -0.01 -0.04 1.64 1.70 8timB1 LEU 55 HB3 0.02 0.24 -0.24 -0.04 1.64 1.62 8timB1 LEU 55 HG 0.05 -0.01 -0.08 -0.04 1.64 1.56 8timB1 LEU 55 HD13 0.08 -0.07 0.07 -0.04 0.93 0.97 8timB1 LEU 55 HD23 0.10 -0.03 -0.07 -0.04 0.89 0.86 8timB1 ASP 56 H 0.02 0.02 0.20 -0.55 8.40 8.09 8timB1 ASP 56 HA 0.01 0.09 0.45 -0.75 4.63 4.43 8timB1 ASP 56 HB2 0.01 0.06 0.17 -0.04 2.71 2.91 8timB1 ASP 56 HB3 0.01 -0.00 0.19 -0.04 2.70 2.86 8timB1 ALA 57 H 0.01 0.10 0.20 -0.55 8.40 8.16 8timB1 ALA 57 HA 0.02 0.19 0.32 -0.75 4.34 4.11 8timB1 ALA 57 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 8timB1 LYS 58 H 0.01 -0.04 -0.37 -0.55 8.42 7.47 8timB1 LYS 58 HA 0.02 0.06 0.44 -0.75 4.32 4.08 8timB1 LYS 58 HB2 0.00 -0.01 0.00 -0.04 1.87 1.83 8timB1 LYS 58 HB3 0.00 0.04 0.02 -0.04 1.79 1.81 8timB1 LYS 58 HG2 0.01 -0.11 0.03 -0.04 1.46 1.35 8timB1 LYS 58 HG3 0.00 0.02 0.03 -0.04 1.46 1.47 8timB1 LYS 58 HD2 0.01 0.04 -0.05 -0.04 1.69 1.66 8timB1 LYS 58 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 8timB1 LYS 58 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 8timB1 LYS 58 HE3 0.01 0.07 0.06 -0.04 2.99 3.09 8timB1 ILE 59 H 0.01 0.31 -0.19 -0.55 8.25 7.82 8timB1 ILE 59 HA -0.02 0.08 0.59 -0.75 4.18 4.08 8timB1 ILE 59 HB 0.02 0.12 0.03 -0.04 1.89 2.02 8timB1 ILE 59 HG12 0.03 -0.05 -0.08 -0.04 1.49 1.34 8timB1 ILE 59 HG13 0.00 -0.04 -0.07 -0.04 1.21 1.05 8timB1 ILE 59 HG23 0.01 -0.02 -0.25 -0.04 0.93 0.63 8timB1 ILE 59 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 8timB1 GLY 60 H -0.04 1.05 0.56 -0.55 8.43 9.45 8timB1 GLY 60 HA2 0.08 0.19 0.64 -0.51 4.01 4.42 8timB1 GLY 60 HA3 0.10 -0.03 0.33 -0.51 4.01 3.89 8timB1 VAL 61 H 0.12 0.19 0.23 -0.55 8.24 8.23 8timB1 VAL 61 HA -0.07 0.24 1.08 -0.75 4.13 4.63 8timB1 VAL 61 HB 0.03 0.02 0.12 -0.04 2.12 2.24 8timB1 VAL 61 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 8timB1 VAL 61 HG23 -0.02 0.03 -0.29 -0.04 0.95 0.63 8timB1 ALA 62 H -0.09 0.94 0.35 -0.55 8.40 9.05 8timB1 ALA 62 HA 0.14 0.31 0.88 -0.75 4.34 4.91 8timB1 ALA 62 HB3 0.01 -0.02 -0.33 -0.04 1.41 1.03 8timB1 ALA 63 H 0.06 0.73 0.39 -0.55 8.40 9.03 8timB1 ALA 63 HA 0.00 0.08 0.65 -0.75 4.34 4.32 8timB1 ALA 63 HB3 0.02 0.02 0.16 -0.04 1.41 1.56 8timB1 GLN 64 H -0.01 0.17 0.18 -0.55 8.47 8.26 8timB1 GLN 64 HA -0.02 0.12 0.67 -0.75 4.36 4.38 8timB1 GLN 64 HB2 -0.02 -0.02 0.06 -0.04 2.15 2.13 8timB1 GLN 64 HB3 -0.05 -0.07 0.12 -0.04 2.02 1.98 8timB1 GLN 64 HG2 -0.06 -0.04 -0.07 -0.04 2.40 2.18 8timB1 GLN 64 HG3 -0.04 0.15 -0.28 -0.04 2.39 2.17 8timB1 GLN 64 HE21 0.10 0.44 -0.07 -0.04 6.97 7.40 8timB1 GLN 64 HE22 0.01 0.33 -0.35 -0.04 7.69 7.64 8timB1 ASN 65 H 0.00 0.30 -0.10 -0.55 8.53 8.18 8timB1 ASN 65 HA 0.01 0.15 0.40 -0.75 4.76 4.57 8timB1 ASN 65 HB2 -0.03 0.26 0.22 -0.04 2.88 3.29 8timB1 ASN 65 HB3 -0.04 -0.08 -0.17 -0.04 2.79 2.47 8timB1 ASN 65 HD21 -0.03 0.03 -0.00 -0.04 7.03 6.99 8timB1 ASN 65 HD22 -0.07 -0.03 -0.05 -0.04 7.74 7.55 8timB1 CYS 66 H 0.02 0.44 0.26 -0.55 8.50 8.67 8timB1 CYS 66 HA 0.03 0.07 0.42 -0.75 4.58 4.35 8timB1 CYS 66 HB2 0.03 0.03 0.10 -0.04 2.97 3.09 8timB1 CYS 66 HB3 0.01 0.05 -0.04 -0.04 2.97 2.95 8timB1 TYR 67 H 0.12 0.67 0.43 -0.55 8.29 8.96 8timB1 TYR 67 HA -0.07 0.19 0.97 -0.75 4.56 4.89 8timB1 TYR 67 HB2 -0.10 -0.04 0.01 -0.04 3.06 2.90 8timB1 TYR 67 HB3 -0.13 0.02 -0.05 -0.04 2.98 2.78 8timB1 TYR 67 HD2 -0.42 0.03 -0.05 -0.04 7.15 6.68 8timB1 TYR 67 HE2 -1.07 0.02 -0.07 -0.04 6.85 5.70 8timB1 LYS 68 H -0.99 0.12 0.09 -0.55 8.42 7.08 8timB1 LYS 68 HA -0.18 0.10 0.24 -0.75 4.32 3.72 8timB1 LYS 68 HB2 -0.82 -0.02 -0.14 -0.04 1.87 0.84 8timB1 LYS 68 HB3 -0.40 0.07 0.11 -0.04 1.79 1.53 8timB1 LYS 68 HG2 -0.28 0.02 -0.07 -0.04 1.46 1.09 8timB1 LYS 68 HG3 -0.57 -0.08 0.06 -0.04 1.46 0.84 8timB1 LYS 68 HD2 -0.38 -0.04 0.01 -0.04 1.69 1.24 8timB1 LYS 68 HD3 -0.69 0.00 -0.04 -0.04 1.68 0.91 8timB1 LYS 68 HE2 -0.19 0.04 0.01 -0.04 2.99 2.82 8timB1 LYS 68 HE3 -0.13 -0.03 0.00 -0.04 2.99 2.80 8timB1 VAL 69 H -0.16 0.04 -0.81 -0.55 8.24 6.76 8timB1 VAL 69 HA -0.44 0.19 0.63 -0.75 4.13 3.75 8timB1 VAL 69 HB -0.41 -0.17 -0.71 -0.04 2.12 0.79 8timB1 VAL 69 HG13 0.06 0.01 -0.21 -0.04 0.97 0.79 8timB1 VAL 69 HG23 -0.16 0.03 0.09 -0.04 0.95 0.87 8timB1 PRO 70 HA 0.15 -0.01 0.57 -0.51 4.44 4.64 8timB1 PRO 70 HB2 0.06 0.00 0.09 -0.04 2.28 2.39 8timB1 PRO 70 HB3 0.09 0.06 0.10 -0.04 2.02 2.23 8timB1 PRO 70 HG2 0.01 0.06 0.10 -0.04 2.03 2.17 8timB1 PRO 70 HG3 0.12 0.11 0.07 -0.04 2.03 2.29 8timB1 PRO 70 HD2 -0.01 0.06 0.23 -0.04 3.68 3.91 8timB1 PRO 70 HD3 -0.25 0.22 0.26 -0.04 3.65 3.84 8timB1 LYS 71 H 0.08 0.22 0.07 -0.55 8.42 8.24 8timB1 LYS 71 HA 0.12 0.19 0.73 -0.75 4.32 4.60 8timB1 LYS 71 HB2 0.06 -0.02 -0.05 -0.04 1.87 1.82 8timB1 LYS 71 HB3 0.06 0.07 -0.09 -0.04 1.79 1.79 8timB1 LYS 71 HG2 0.05 -0.02 -0.08 -0.04 1.46 1.37 8timB1 LYS 71 HG3 0.06 -0.00 0.03 -0.04 1.46 1.50 8timB1 LYS 71 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.57 8timB1 LYS 71 HD3 0.03 0.04 -0.06 -0.04 1.68 1.65 8timB1 LYS 71 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 8timB1 LYS 71 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 8timB1 GLY 72 H 0.11 0.20 0.10 -0.55 8.43 8.30 8timB1 GLY 72 HA2 0.02 0.03 0.29 -0.51 4.01 3.84 8timB1 GLY 72 HA3 0.24 0.25 0.75 -0.51 4.01 4.75 8timB1 ALA 73 H -0.29 0.21 0.07 -0.55 8.40 7.84 8timB1 ALA 73 HA -0.23 0.06 0.39 -0.75 4.34 3.80 8timB1 ALA 73 HB3 -0.32 0.03 0.16 -0.04 1.41 1.24 8timB1 PHE 74 H -0.11 0.71 0.08 -0.55 8.34 8.47 8timB1 PHE 74 HA -0.12 0.19 0.78 -0.75 4.62 4.73 8timB1 PHE 74 HB2 -0.11 -0.00 -0.04 -0.04 3.15 2.96 8timB1 PHE 74 HB3 -0.37 0.01 -0.05 -0.04 3.06 2.61 8timB1 PHE 74 HD2 -0.09 0.02 -0.28 -0.04 7.28 6.89 8timB1 PHE 74 HE2 0.08 0.05 -0.12 -0.04 7.38 7.36 8timB1 PHE 74 HZ 0.12 0.02 -0.10 -0.04 7.32 7.32 8timB1 THR 75 H -0.07 0.18 -0.10 -0.55 8.28 7.73 8timB1 THR 75 HA -0.02 -0.04 0.49 -0.75 4.39 4.07 8timB1 THR 75 HB -0.04 0.03 0.10 -0.04 4.32 4.37 8timB1 THR 75 HG23 -0.03 0.01 -0.02 -0.04 1.22 1.14 8timB1 GLY 76 H -0.01 0.12 0.24 -0.55 8.43 8.23 8timB1 GLY 76 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.82 8timB1 GLY 76 HA3 -0.04 0.10 0.49 -0.51 4.01 4.05 8timB1 GLU 77 H -0.00 0.41 -0.05 -0.55 8.60 8.41 8timB1 GLU 77 HA -0.04 0.11 0.65 -0.75 4.29 4.25 8timB1 GLU 77 HB2 0.01 0.24 -0.01 -0.04 2.09 2.30 8timB1 GLU 77 HB3 0.02 -0.05 -0.10 -0.04 1.99 1.83 8timB1 GLU 77 HG2 -0.42 0.02 -0.12 -0.04 2.34 1.78 8timB1 GLU 77 HG3 -0.29 -0.08 -0.06 -0.04 2.34 1.87 8timB1 ILE 78 H 0.02 0.20 0.15 -0.55 8.25 8.07 8timB1 ILE 78 HA 0.03 0.07 0.70 -0.75 4.18 4.23 8timB1 ILE 78 HB 0.00 -0.04 -0.07 -0.04 1.89 1.74 8timB1 ILE 78 HG12 0.01 0.01 0.02 -0.04 1.49 1.49 8timB1 ILE 78 HG13 0.02 0.08 0.21 -0.04 1.21 1.47 8timB1 ILE 78 HG23 0.01 0.00 -0.06 -0.04 0.93 0.84 8timB1 ILE 78 HD13 -0.01 -0.00 -0.18 -0.04 0.88 0.65 8timB1 SER 79 H 0.05 0.18 0.24 -0.55 8.46 8.38 8timB1 SER 79 HA 0.08 0.24 1.11 -0.75 4.49 5.16 8timB1 SER 79 HB2 0.13 0.13 0.33 -0.04 3.95 4.49 8timB1 SER 79 HB3 0.10 0.10 0.16 -0.04 3.93 4.25 8timB1 PRO 80 HA -0.05 0.05 0.35 -0.51 4.44 4.28 8timB1 PRO 80 HB2 -0.23 0.13 -0.10 -0.04 2.28 2.05 8timB1 PRO 80 HB3 -0.16 0.07 0.01 -0.04 2.02 1.90 8timB1 PRO 80 HG2 -0.68 0.11 -0.14 -0.04 2.03 1.29 8timB1 PRO 80 HG3 -0.18 0.04 -0.07 -0.04 2.03 1.79 8timB1 PRO 80 HD2 0.12 0.25 0.16 -0.04 3.68 4.17 8timB1 PRO 80 HD3 0.05 0.19 0.29 -0.04 3.65 4.14 8timB1 ALA 81 H -0.01 0.12 -0.43 -0.55 8.40 7.54 8timB1 ALA 81 HA -0.03 0.16 0.43 -0.75 4.34 4.15 8timB1 ALA 81 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 8timB1 MET 82 H 0.01 0.22 -0.24 -0.55 8.47 7.92 8timB1 MET 82 HA 0.01 0.08 0.54 -0.75 4.52 4.40 8timB1 MET 82 HB2 0.02 0.03 0.21 -0.04 2.15 2.37 8timB1 MET 82 HB3 0.02 -0.01 0.10 -0.04 2.03 2.10 8timB1 MET 82 HG2 0.02 0.04 0.05 -0.04 2.63 2.71 8timB1 MET 82 HG3 0.03 -0.00 0.13 -0.04 2.56 2.68 8timB1 MET 82 HE3 0.03 0.02 0.06 -0.04 2.10 2.17 8timB1 ILE 83 H -0.00 0.36 -0.14 -0.55 8.25 7.92 8timB1 ILE 83 HA 0.01 -0.05 0.39 -0.75 4.18 3.77 8timB1 ILE 83 HB -0.02 0.11 0.18 -0.04 1.89 2.11 8timB1 ILE 83 HG12 0.01 -0.06 -0.01 -0.04 1.49 1.39 8timB1 ILE 83 HG13 0.00 0.09 -0.05 -0.04 1.21 1.21 8timB1 ILE 83 HG23 0.00 0.05 -0.16 -0.04 0.93 0.79 8timB1 ILE 83 HD13 -0.00 -0.01 -0.13 -0.04 0.88 0.70 8timB1 LYS 84 H -0.03 0.75 -0.02 -0.55 8.42 8.56 8timB1 LYS 84 HA -0.03 0.22 0.31 -0.75 4.32 4.06 8timB1 LYS 84 HB2 -0.03 0.02 0.15 -0.04 1.87 1.96 8timB1 LYS 84 HB3 -0.03 -0.04 -0.08 -0.04 1.79 1.60 8timB1 LYS 84 HG2 -0.06 0.01 0.03 -0.04 1.46 1.40 8timB1 LYS 84 HG3 -0.07 -0.03 0.02 -0.04 1.46 1.34 8timB1 LYS 84 HD2 -0.09 0.16 -0.05 -0.04 1.69 1.67 8timB1 LYS 84 HD3 -0.07 -0.16 -0.11 -0.04 1.68 1.30 8timB1 LYS 84 HE2 -0.04 -0.07 0.02 -0.04 2.99 2.85 8timB1 LYS 84 HE3 -0.06 0.12 0.09 -0.04 2.99 3.10 8timB1 ASP 85 H -0.00 0.22 -0.66 -0.55 8.40 7.41 8timB1 ASP 85 HA 0.00 0.04 0.49 -0.75 4.63 4.40 8timB1 ASP 85 HB2 0.00 0.08 0.17 -0.04 2.71 2.92 8timB1 ASP 85 HB3 0.01 0.12 0.23 -0.04 2.70 3.01 8timB1 ILE 86 H 0.01 0.46 0.07 -0.55 8.25 8.23 8timB1 ILE 86 HA 0.02 0.04 0.48 -0.75 4.18 3.96 8timB1 ILE 86 HB 0.04 -0.13 0.08 -0.04 1.89 1.84 8timB1 ILE 86 HG12 0.02 -0.08 0.07 -0.04 1.49 1.47 8timB1 ILE 86 HG13 0.02 0.49 0.19 -0.04 1.21 1.86 8timB1 ILE 86 HG23 0.03 -0.02 0.05 -0.04 0.93 0.95 8timB1 ILE 86 HD13 0.04 -0.07 -0.24 -0.04 0.88 0.57 8timB1 GLY 87 H 0.01 0.19 -1.00 -0.55 8.43 7.07 8timB1 GLY 87 HA2 0.00 0.18 0.23 -0.51 4.01 3.91 8timB1 GLY 87 HA3 0.01 0.05 0.58 -0.51 4.01 4.14 8timB1 ALA 88 H 0.01 0.23 -0.12 -0.55 8.40 7.98 8timB1 ALA 88 HA 0.04 0.07 0.53 -0.75 4.34 4.23 8timB1 ALA 88 HB3 0.03 -0.01 -0.08 -0.04 1.41 1.30 8timB1 ALA 89 H 0.10 0.22 0.34 -0.55 8.40 8.52 8timB1 ALA 89 HA -0.10 0.22 0.86 -0.75 4.34 4.56 8timB1 ALA 89 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 8timB1 TRP 90 H 0.23 0.41 0.31 -0.55 7.97 8.37 8timB1 TRP 90 HA -0.01 0.44 1.06 -0.75 4.62 5.36 8timB1 TRP 90 HB2 0.01 -0.08 -0.18 -0.04 3.23 2.94 8timB1 TRP 90 HB3 0.03 -0.03 -0.14 -0.04 3.23 3.06 8timB1 TRP 90 HD1 0.02 -0.09 -0.22 -0.04 7.22 6.90 8timB1 TRP 90 HE1 0.09 0.07 -0.14 -0.04 10.20 10.18 8timB1 TRP 90 HE3 0.02 -0.02 -0.65 -0.04 7.59 6.90 8timB1 TRP 90 HZ2 0.20 0.06 -0.12 -0.04 7.44 7.54 8timB1 TRP 90 HZ3 -0.08 0.13 -0.31 -0.04 7.13 6.82 8timB1 TRP 90 HH2 -0.04 0.06 -0.23 -0.04 7.19 6.93 8timB1 VAL 91 H 0.30 0.59 0.30 -0.55 8.24 8.87 8timB1 VAL 91 HA 0.08 0.16 0.76 -0.75 4.13 4.38 8timB1 VAL 91 HB 0.03 0.03 -0.21 -0.04 2.12 1.93 8timB1 VAL 91 HG13 0.01 0.02 -0.22 -0.04 0.97 0.74 8timB1 VAL 91 HG23 0.02 0.00 -0.29 -0.04 0.95 0.64 8timB1 ILE 92 H 0.05 0.51 0.11 -0.55 8.25 8.38 8timB1 ILE 92 HA 0.07 0.21 0.73 -0.75 4.18 4.43 8timB1 ILE 92 HB 0.02 -0.01 0.14 -0.04 1.89 1.99 8timB1 ILE 92 HG12 0.03 0.05 -0.12 -0.04 1.49 1.41 8timB1 ILE 92 HG13 0.03 0.01 -0.23 -0.04 1.21 0.98 8timB1 ILE 92 HG23 0.08 -0.03 -0.20 -0.04 0.93 0.74 8timB1 ILE 92 HD13 -0.04 -0.02 -0.15 -0.04 0.88 0.63 8timB1 LEU 93 H 0.05 0.75 0.18 -0.55 8.37 8.79 8timB1 LEU 93 HA 0.03 0.06 0.89 -0.75 4.35 4.58 8timB1 LEU 93 HB2 0.01 0.04 -0.10 -0.04 1.64 1.56 8timB1 LEU 93 HB3 0.00 0.02 -0.11 -0.04 1.64 1.51 8timB1 LEU 93 HG 0.02 -0.03 -0.64 -0.04 1.64 0.95 8timB1 LEU 93 HD13 -0.02 0.02 -0.31 -0.04 0.93 0.59 8timB1 LEU 93 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 8timB1 GLY 94 H 0.03 0.15 0.13 -0.55 8.43 8.20 8timB1 GLY 94 HA2 0.01 0.01 0.26 -0.51 4.01 3.77 8timB1 GLY 94 HA3 0.00 0.23 0.55 -0.51 4.01 4.28 8timB1 HIS 95 H 0.12 0.09 -0.12 -0.55 8.41 7.95 8timB1 HIS 95 HA -0.01 0.13 0.30 -0.75 4.63 4.29 8timB1 HIS 95 HB2 -0.00 0.17 -0.02 -0.04 3.26 3.37 8timB1 HIS 95 HB3 0.00 -0.10 0.09 -0.04 3.20 3.15 8timB1 HIS 95 HD2 -0.02 0.12 -0.06 -0.04 6.97 6.96 8timB1 HIS 95 HE1 -0.01 0.05 -0.03 -0.04 7.75 7.71 8timB1 SER 96 H -0.51 0.22 0.10 -0.55 8.46 7.71 8timB1 SER 96 HA -0.11 0.13 0.31 -0.75 4.49 4.06 8timB1 SER 96 HB2 0.17 0.00 -0.03 -0.04 3.95 4.05 8timB1 SER 96 HB3 -0.03 0.08 0.04 -0.04 3.93 3.97 8timB1 GLU 97 H 0.90 0.08 -0.41 -0.55 8.60 8.62 8timB1 GLU 97 HA 0.12 0.11 0.47 -0.75 4.29 4.24 8timB1 GLU 97 HB2 0.13 0.02 0.03 -0.04 2.09 2.24 8timB1 GLU 97 HB3 0.15 0.06 0.01 -0.04 1.99 2.18 8timB1 GLU 97 HG2 0.11 0.07 -0.01 -0.04 2.34 2.46 8timB1 GLU 97 HG3 0.26 -0.11 -0.05 -0.04 2.34 2.40 8timB1 ARG 98 H 0.18 0.16 -0.10 -0.55 8.46 8.15 8timB1 ARG 98 HA 0.34 0.07 0.36 -0.75 4.34 4.36 8timB1 ARG 98 HB2 0.06 0.03 0.04 -0.04 1.90 1.99 8timB1 ARG 98 HB3 0.07 0.03 0.04 -0.04 1.80 1.90 8timB1 ARG 98 HG2 0.10 -0.15 0.09 -0.04 1.67 1.67 8timB1 ARG 98 HG3 0.07 -0.04 0.11 -0.04 1.67 1.77 8timB1 ARG 98 HD2 -0.04 0.02 0.03 -0.04 3.22 3.20 8timB1 ARG 98 HD3 -0.01 0.06 0.11 -0.04 3.22 3.34 8timB1 ARG 99 H -0.07 0.54 -0.32 -0.55 8.46 8.05 8timB1 ARG 99 HA -0.13 0.13 0.40 -0.75 4.34 3.98 8timB1 ARG 99 HB2 -0.46 -0.03 -0.04 -0.04 1.90 1.33 8timB1 ARG 99 HB3 -1.19 -0.01 -0.09 -0.04 1.80 0.47 8timB1 ARG 99 HG2 -0.10 0.05 -0.03 -0.04 1.67 1.55 8timB1 ARG 99 HG3 -0.09 -0.08 -0.13 -0.04 1.67 1.33 8timB1 ARG 99 HD2 -0.10 -0.10 -0.18 -0.04 3.22 2.80 8timB1 ARG 99 HD3 0.01 -0.08 -0.04 -0.04 3.22 3.07 8timB1 HIS 100 H -0.45 0.67 0.02 -0.55 8.41 8.10 8timB1 HIS 100 HA -0.01 0.16 0.70 -0.75 4.63 4.74 8timB1 HIS 100 HB2 -0.01 -0.01 0.03 -0.04 3.26 3.23 8timB1 HIS 100 HB3 -0.02 -0.02 0.04 -0.04 3.20 3.16 8timB1 HIS 100 HD2 0.01 0.09 -0.18 -0.04 6.97 6.84 8timB1 HIS 100 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.66 8timB1 VAL 101 H -0.03 0.75 0.18 -0.55 8.24 8.58 8timB1 VAL 101 HA -0.23 0.10 0.65 -0.75 4.13 3.89 8timB1 VAL 101 HB -0.46 0.02 0.10 -0.04 2.12 1.74 8timB1 VAL 101 HG13 -0.54 -0.00 0.01 -0.04 0.97 0.39 8timB1 VAL 101 HG23 -0.05 -0.03 0.04 -0.04 0.95 0.86 8timB1 PHE 102 H 0.06 0.22 0.00 -0.55 8.34 8.07 8timB1 PHE 102 HA 0.00 0.21 0.76 -0.75 4.62 4.84 8timB1 PHE 102 HB2 -0.01 -0.07 0.20 -0.04 3.15 3.24 8timB1 PHE 102 HB3 -0.00 -0.02 0.11 -0.04 3.06 3.11 8timB1 PHE 102 HD2 -0.00 -0.01 -0.11 -0.04 7.28 7.12 8timB1 PHE 102 HE2 -0.00 -0.02 -0.07 -0.04 7.38 7.25 8timB1 PHE 102 HZ -0.00 -0.01 -0.05 -0.04 7.32 7.22 8timB1 GLY 103 H 0.01 0.24 -0.35 -0.55 8.43 7.78 8timB1 GLY 103 HA2 0.03 0.02 0.31 -0.51 4.01 3.87 8timB1 GLY 103 HA3 0.05 0.04 0.51 -0.51 4.01 4.10 8timB1 GLU 104 H 0.05 0.49 -0.14 -0.55 8.60 8.45 8timB1 GLU 104 HA 0.04 0.03 0.42 -0.75 4.29 4.03 8timB1 GLU 104 HB2 0.01 -0.09 -0.18 -0.04 2.09 1.79 8timB1 GLU 104 HB3 0.02 -0.04 -0.04 -0.04 1.99 1.90 8timB1 GLU 104 HG2 0.05 0.05 -0.05 -0.04 2.34 2.35 8timB1 GLU 104 HG3 0.08 0.10 -0.10 -0.04 2.34 2.37 8timB1 SER 105 H 0.02 0.09 0.23 -0.55 8.46 8.25 8timB1 SER 105 HA 0.02 0.28 0.90 -0.75 4.49 4.93 8timB1 SER 105 HB2 0.02 -0.04 0.12 -0.04 3.95 4.01 8timB1 SER 105 HB3 0.02 0.20 0.12 -0.04 3.93 4.23 8timB1 ASP 106 H 0.02 0.21 0.16 -0.55 8.40 8.24 8timB1 ASP 106 HA 0.01 0.13 0.39 -0.75 4.63 4.40 8timB1 ASP 106 HB2 0.02 -0.03 0.20 -0.04 2.71 2.85 8timB1 ASP 106 HB3 0.01 0.09 0.07 -0.04 2.70 2.83 8timB1 GLU 107 H 0.01 0.10 -0.07 -0.55 8.60 8.10 8timB1 GLU 107 HA 0.00 0.16 0.34 -0.75 4.29 4.03 8timB1 GLU 107 HB2 0.01 0.09 0.07 -0.04 2.09 2.22 8timB1 GLU 107 HB3 0.01 -0.07 0.10 -0.04 1.99 1.99 8timB1 GLU 107 HG2 0.01 -0.07 -0.11 -0.04 2.34 2.13 8timB1 GLU 107 HG3 -0.01 0.03 -0.30 -0.04 2.34 2.02 8timB1 LEU 108 H 0.00 0.05 -0.33 -0.55 8.37 7.55 8timB1 LEU 108 HA -0.03 0.05 0.49 -0.75 4.35 4.11 8timB1 LEU 108 HB2 0.02 -0.06 0.15 -0.04 1.64 1.71 8timB1 LEU 108 HB3 0.02 0.02 0.19 -0.04 1.64 1.82 8timB1 LEU 108 HG 0.05 0.03 0.05 -0.04 1.64 1.73 8timB1 LEU 108 HD13 0.07 -0.00 0.01 -0.04 0.93 0.96 8timB1 LEU 108 HD23 -0.03 0.00 0.01 -0.04 0.89 0.84 8timB1 ILE 109 H -0.00 0.72 -0.00 -0.55 8.25 8.42 8timB1 ILE 109 HA -0.01 -0.07 0.37 -0.75 4.18 3.71 8timB1 ILE 109 HB -0.01 0.24 0.07 -0.04 1.89 2.15 8timB1 ILE 109 HG12 0.00 -0.15 -0.03 -0.04 1.49 1.27 8timB1 ILE 109 HG13 0.00 -0.09 -0.06 -0.04 1.21 1.02 8timB1 ILE 109 HG23 -0.01 0.01 -0.17 -0.04 0.93 0.72 8timB1 ILE 109 HD13 -0.01 0.01 -0.29 -0.04 0.88 0.55 8timB1 GLY 110 H -0.01 0.49 -0.21 -0.55 8.43 8.15 8timB1 GLY 110 HA2 -0.03 0.02 0.28 -0.51 4.01 3.77 8timB1 GLY 110 HA3 -0.02 0.14 0.20 -0.51 4.01 3.82 8timB1 GLN 111 H -0.04 0.54 -0.17 -0.55 8.47 8.26 8timB1 GLN 111 HA -0.06 0.03 0.48 -0.75 4.36 4.06 8timB1 GLN 111 HB2 -0.07 0.09 0.28 -0.04 2.15 2.41 8timB1 GLN 111 HB3 -0.13 -0.09 0.06 -0.04 2.02 1.82 8timB1 GLN 111 HG2 -0.09 -0.03 0.06 -0.04 2.40 2.30 8timB1 GLN 111 HG3 -0.05 0.02 0.06 -0.04 2.39 2.38 8timB1 GLN 111 HE21 -0.03 -0.06 -0.04 -0.04 6.97 6.79 8timB1 GLN 111 HE22 -0.07 -0.00 0.00 -0.04 7.69 7.57 8timB1 LYS 112 H -0.05 0.73 -0.16 -0.55 8.42 8.37 8timB1 LYS 112 HA -0.05 -0.05 0.27 -0.75 4.32 3.74 8timB1 LYS 112 HB2 -0.03 0.21 0.13 -0.04 1.87 2.14 8timB1 LYS 112 HB3 -0.02 -0.09 -0.10 -0.04 1.79 1.54 8timB1 LYS 112 HG2 -0.09 -0.16 -0.04 -0.04 1.46 1.12 8timB1 LYS 112 HG3 -0.04 0.37 -0.13 -0.04 1.46 1.61 8timB1 LYS 112 HD2 0.01 -0.10 -0.07 -0.04 1.69 1.49 8timB1 LYS 112 HD3 0.01 0.05 -0.02 -0.04 1.68 1.68 8timB1 LYS 112 HE2 0.10 -0.10 0.14 -0.04 2.99 3.09 8timB1 LYS 112 HE3 0.06 -0.07 -0.03 -0.04 2.99 2.91 8timB1 VAL 113 H -0.04 0.54 -0.13 -0.55 8.24 8.05 8timB1 VAL 113 HA -0.06 -0.05 0.31 -0.75 4.13 3.57 8timB1 VAL 113 HB -0.07 0.15 0.09 -0.04 2.12 2.25 8timB1 VAL 113 HG13 -0.15 0.02 -0.30 -0.04 0.97 0.50 8timB1 VAL 113 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.75 8timB1 ALA 114 H -0.06 0.53 -0.10 -0.55 8.40 8.23 8timB1 ALA 114 HA -0.08 0.11 0.50 -0.75 4.34 4.12 8timB1 ALA 114 HB3 -0.04 0.02 0.14 -0.04 1.41 1.49 8timB1 HIS 115 H 0.02 0.49 -0.26 -0.55 8.41 8.12 8timB1 HIS 115 HA -0.08 0.03 0.43 -0.75 4.63 4.26 8timB1 HIS 115 HB2 -0.11 0.06 0.12 -0.04 3.26 3.28 8timB1 HIS 115 HB3 -0.11 0.02 0.07 -0.04 3.20 3.13 8timB1 HIS 115 HD2 -0.06 0.00 0.01 -0.04 6.97 6.87 8timB1 HIS 115 HE1 -0.04 -0.06 -0.65 -0.04 7.75 6.95 8timB1 ALA 116 H -0.07 0.73 -0.11 -0.55 8.40 8.40 8timB1 ALA 116 HA -0.25 -0.06 0.30 -0.75 4.34 3.58 8timB1 ALA 116 HB3 -0.09 0.01 -0.05 -0.04 1.41 1.24 8timB1 LEU 117 H -0.12 0.61 -0.13 -0.55 8.37 8.19 8timB1 LEU 117 HA -0.15 0.18 0.44 -0.75 4.35 4.07 8timB1 LEU 117 HB2 -0.12 0.12 0.21 -0.04 1.64 1.81 8timB1 LEU 117 HB3 -0.12 -0.07 0.04 -0.04 1.64 1.45 8timB1 LEU 117 HG -0.17 -0.04 0.04 -0.04 1.64 1.43 8timB1 LEU 117 HD13 -0.14 0.07 -0.08 -0.04 0.93 0.74 8timB1 LEU 117 HD23 -0.21 -0.00 -0.08 -0.04 0.89 0.56 8timB1 ALA 118 H -0.09 0.64 -0.14 -0.55 8.40 8.27 8timB1 ALA 118 HA -0.05 -0.05 0.31 -0.75 4.34 3.79 8timB1 ALA 118 HB3 0.00 0.00 0.14 -0.04 1.41 1.52 8timB1 GLU 119 H -0.16 0.33 -0.70 -0.55 8.60 7.53 8timB1 GLU 119 HA -0.09 0.06 0.75 -0.75 4.29 4.26 8timB1 GLU 119 HB2 -0.25 0.15 0.02 -0.04 2.09 1.96 8timB1 GLU 119 HB3 -0.16 -0.11 0.00 -0.04 1.99 1.68 8timB1 GLU 119 HG2 -0.32 0.11 -0.12 -0.04 2.34 1.96 8timB1 GLU 119 HG3 -0.70 -0.16 -0.12 -0.04 2.34 1.33 8timB1 GLY 120 H -0.13 0.68 -0.01 -0.55 8.43 8.43 8timB1 GLY 120 HA2 -0.12 -0.02 0.35 -0.51 4.01 3.71 8timB1 GLY 120 HA3 -0.11 0.12 0.77 -0.51 4.01 4.28 8timB1 LEU 121 H -0.17 0.36 0.02 -0.55 8.37 8.03 8timB1 LEU 121 HA -0.26 0.24 0.68 -0.75 4.35 4.26 8timB1 LEU 121 HB2 -0.15 -0.11 -0.18 -0.04 1.64 1.16 8timB1 LEU 121 HB3 -0.15 0.04 -0.03 -0.04 1.64 1.46 8timB1 LEU 121 HG -0.14 -0.01 -0.11 -0.04 1.64 1.35 8timB1 LEU 121 HD13 -0.06 -0.07 -0.17 -0.04 0.93 0.59 8timB1 LEU 121 HD23 -0.11 0.00 -0.22 -0.04 0.89 0.53 8timB1 GLY 122 H -0.55 0.61 0.48 -0.55 8.43 8.42 8timB1 GLY 122 HA2 -0.59 0.29 0.85 -0.51 4.01 4.05 8timB1 GLY 122 HA3 -2.07 -0.01 0.32 -0.51 4.01 1.74 8timB1 VAL 123 H -0.01 0.78 0.35 -0.55 8.24 8.80 8timB1 VAL 123 HA 0.17 0.19 0.92 -0.75 4.13 4.66 8timB1 VAL 123 HB -0.02 0.07 0.10 -0.04 2.12 2.23 8timB1 VAL 123 HG13 0.00 -0.05 -0.28 -0.04 0.97 0.60 8timB1 VAL 123 HG23 -0.06 0.02 -0.22 -0.04 0.95 0.65 8timB1 ILE 124 H 0.18 0.73 0.31 -0.55 8.25 8.92 8timB1 ILE 124 HA 0.03 0.24 0.93 -0.75 4.18 4.62 8timB1 ILE 124 HB 0.04 -0.14 0.12 -0.04 1.89 1.87 8timB1 ILE 124 HG12 -0.31 0.04 -0.19 -0.04 1.49 0.99 8timB1 ILE 124 HG13 0.03 0.01 -0.37 -0.04 1.21 0.85 8timB1 ILE 124 HG23 -0.06 -0.00 -0.26 -0.04 0.93 0.56 8timB1 ILE 124 HD13 -0.03 -0.01 -0.30 -0.04 0.88 0.50 8timB1 ALA 125 H 0.02 0.49 0.12 -0.55 8.40 8.49 8timB1 ALA 125 HA 0.02 0.17 0.71 -0.75 4.34 4.49 8timB1 ALA 125 HB3 0.00 0.00 -0.02 -0.04 1.41 1.36 8timB1 CYS 126 H 0.01 0.53 0.27 -0.55 8.50 8.76 8timB1 CYS 126 HA -0.01 0.28 0.89 -0.75 4.58 4.98 8timB1 CYS 126 HB2 -0.01 -0.05 -0.83 -0.04 2.97 2.04 8timB1 CYS 126 HB3 -0.10 -0.12 -0.20 -0.04 2.97 2.51 8timB1 ILE 127 H 0.02 0.70 0.44 -0.55 8.25 8.87 8timB1 ILE 127 HA 0.02 0.17 0.71 -0.75 4.18 4.33 8timB1 ILE 127 HB 0.01 -0.06 0.09 -0.04 1.89 1.89 8timB1 ILE 127 HG12 0.15 -0.11 -0.27 -0.04 1.49 1.23 8timB1 ILE 127 HG13 0.00 0.04 -0.08 -0.04 1.21 1.14 8timB1 ILE 127 HG23 -0.01 0.03 -0.38 -0.04 0.93 0.53 8timB1 ILE 127 HD13 0.05 0.07 -0.18 -0.04 0.88 0.78 8timB1 GLY 128 H 0.09 0.26 0.16 -0.55 8.43 8.40 8timB1 GLY 128 HA2 0.41 -0.04 0.44 -0.51 4.01 4.31 8timB1 GLY 128 HA3 -0.01 0.33 0.63 -0.51 4.01 4.45 8timB1 GLU 129 H 0.43 0.10 0.19 -0.55 8.60 8.78 8timB1 GLU 129 HA 0.10 0.35 1.16 -0.75 4.29 5.14 8timB1 GLU 129 HB2 0.04 -0.04 0.13 -0.04 2.09 2.18 8timB1 GLU 129 HB3 0.05 0.06 0.06 -0.04 1.99 2.12 8timB1 GLU 129 HG2 0.06 0.08 -0.29 -0.04 2.34 2.15 8timB1 GLU 129 HG3 -0.07 0.01 -0.15 -0.04 2.34 2.10 8timB1 LYS 130 H 0.04 0.16 0.16 -0.55 8.42 8.23 8timB1 LYS 130 HA 0.08 0.15 0.58 -0.75 4.32 4.38 8timB1 LYS 130 HB2 -0.02 -0.11 0.03 -0.04 1.87 1.73 8timB1 LYS 130 HB3 -0.02 -0.00 0.11 -0.04 1.79 1.84 8timB1 LYS 130 HG2 -0.23 0.07 -0.02 -0.04 1.46 1.24 8timB1 LYS 130 HG3 -0.15 0.02 0.04 -0.04 1.46 1.34 8timB1 LYS 130 HD2 -0.09 -0.07 0.02 -0.04 1.69 1.51 8timB1 LYS 130 HD3 -0.23 0.09 0.01 -0.04 1.68 1.51 8timB1 LYS 130 HE2 -0.37 0.06 -0.01 -0.04 2.99 2.63 8timB1 LYS 130 HE3 -0.09 -0.06 0.02 -0.04 2.99 2.83 8timB1 LEU 131 H 0.12 0.28 0.14 -0.55 8.37 8.36 8timB1 LEU 131 HA 0.20 0.07 0.37 -0.75 4.35 4.24 8timB1 LEU 131 HB2 0.11 0.06 0.22 -0.04 1.64 1.99 8timB1 LEU 131 HB3 0.06 0.07 -0.02 -0.04 1.64 1.71 8timB1 LEU 131 HG 0.25 0.19 0.11 -0.04 1.64 2.15 8timB1 LEU 131 HD13 0.07 0.03 0.01 -0.04 0.93 1.00 8timB1 LEU 131 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.90 8timB1 ASP 132 H 0.02 0.13 -0.04 -0.55 8.40 7.97 8timB1 ASP 132 HA 0.00 0.12 0.40 -0.75 4.63 4.39 8timB1 ASP 132 HB2 -0.00 0.10 0.08 -0.04 2.71 2.85 8timB1 ASP 132 HB3 0.00 0.03 0.13 -0.04 2.70 2.81 8timB1 GLU 133 H 0.00 -0.03 -0.55 -0.55 8.60 7.47 8timB1 GLU 133 HA -0.03 0.09 0.35 -0.75 4.29 3.95 8timB1 GLU 133 HB2 0.01 0.10 0.12 -0.04 2.09 2.27 8timB1 GLU 133 HB3 -0.02 0.04 -0.10 -0.04 1.99 1.87 8timB1 GLU 133 HG2 -0.01 0.11 -0.00 -0.04 2.34 2.40 8timB1 GLU 133 HG3 -0.01 -0.07 -0.02 -0.04 2.34 2.19 8timB1 ARG 134 H -0.04 0.60 0.03 -0.55 8.46 8.50 8timB1 ARG 134 HA -0.22 -0.08 0.28 -0.75 4.34 3.56 8timB1 ARG 134 HB2 -0.51 -0.07 -0.02 -0.04 1.90 1.26 8timB1 ARG 134 HB3 -0.20 -0.01 0.12 -0.04 1.80 1.67 8timB1 ARG 134 HG2 -0.42 0.08 -0.22 -0.04 1.67 1.07 8timB1 ARG 134 HG3 -0.48 -0.02 -0.04 -0.04 1.67 1.09 8timB1 ARG 134 HD2 -2.63 -0.08 -0.09 -0.04 3.22 0.38 8timB1 ARG 134 HD3 -1.66 0.03 -0.11 -0.04 3.22 1.44 8timB1 GLU 135 H -0.07 0.71 -0.10 -0.55 8.60 8.59 8timB1 GLU 135 HA -0.08 -0.01 0.30 -0.75 4.29 3.76 8timB1 GLU 135 HB2 -0.02 0.28 0.05 -0.04 2.09 2.36 8timB1 GLU 135 HB3 -0.02 0.03 0.00 -0.04 1.99 1.96 8timB1 GLU 135 HG2 -0.01 0.02 -0.03 -0.04 2.34 2.27 8timB1 GLU 135 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.25 8timB1 ALA 136 H -0.04 0.55 -0.03 -0.55 8.40 8.34 8timB1 ALA 136 HA -0.03 0.05 0.44 -0.75 4.34 4.04 8timB1 ALA 136 HB3 -0.02 -0.01 0.15 -0.04 1.41 1.48 8timB1 GLY 137 H -0.07 0.42 -0.90 -0.55 8.43 7.33 8timB1 GLY 137 HA2 -0.09 0.09 0.36 -0.51 4.01 3.87 8timB1 GLY 137 HA3 -0.05 0.05 0.49 -0.51 4.01 3.98 8timB1 ILE 138 H -0.06 0.38 -0.29 -0.55 8.25 7.73 8timB1 ILE 138 HA -0.05 0.02 0.45 -0.75 4.18 3.86 8timB1 ILE 138 HB -0.04 0.12 0.03 -0.04 1.89 1.96 8timB1 ILE 138 HG12 -0.01 -0.03 0.01 -0.04 1.49 1.42 8timB1 ILE 138 HG13 -0.02 0.01 -0.03 -0.04 1.21 1.12 8timB1 ILE 138 HG23 -0.02 -0.05 0.03 -0.04 0.93 0.85 8timB1 ILE 138 HD13 -0.02 0.08 -0.09 -0.04 0.88 0.82 8timB1 THR 139 H -0.11 0.34 -0.77 -0.55 8.28 7.19 8timB1 THR 139 HA -0.11 -0.02 0.23 -0.75 4.39 3.75 8timB1 THR 139 HB -0.17 0.03 0.07 -0.04 4.32 4.20 8timB1 THR 139 HG23 -0.15 -0.01 -0.14 -0.04 1.22 0.89 8timB1 GLU 140 H -0.20 0.23 0.00 -0.55 8.60 8.08 8timB1 GLU 140 HA -0.85 0.08 0.29 -0.75 4.29 3.06 8timB1 GLU 140 HB2 -0.12 -0.01 0.07 -0.04 2.09 1.99 8timB1 GLU 140 HB3 -0.35 0.07 -0.07 -0.04 1.99 1.60 8timB1 GLU 140 HG2 0.06 0.09 0.01 -0.04 2.34 2.46 8timB1 GLU 140 HG3 -0.30 -0.05 0.04 -0.04 2.34 1.99 8timB1 LYS 141 H -0.11 0.09 -0.40 -0.55 8.42 7.44 8timB1 LYS 141 HA 0.03 0.07 0.24 -0.75 4.32 3.91 8timB1 LYS 141 HB2 -0.00 0.02 0.04 -0.04 1.87 1.88 8timB1 LYS 141 HB3 -0.04 0.13 0.06 -0.04 1.79 1.90 8timB1 LYS 141 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.42 8timB1 LYS 141 HG3 0.02 0.03 -0.02 -0.04 1.46 1.44 8timB1 LYS 141 HD2 -0.01 0.03 -0.19 -0.04 1.69 1.47 8timB1 LYS 141 HD3 0.01 -0.05 -0.34 -0.04 1.68 1.26 8timB1 LYS 141 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 8timB1 LYS 141 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.91 8timB1 VAL 142 H -0.08 0.61 -0.08 -0.55 8.24 8.14 8timB1 VAL 142 HA -0.03 0.02 0.51 -0.75 4.13 3.88 8timB1 VAL 142 HB -0.05 0.16 0.23 -0.04 2.12 2.42 8timB1 VAL 142 HG13 0.01 -0.06 -0.12 -0.04 0.97 0.76 8timB1 VAL 142 HG23 -0.01 -0.02 0.06 -0.04 0.95 0.94 8timB1 VAL 143 H -0.18 0.61 0.01 -0.55 8.24 8.13 8timB1 VAL 143 HA -0.06 -0.02 0.51 -0.75 4.13 3.80 8timB1 VAL 143 HB -0.08 -0.01 0.02 -0.04 2.12 2.01 8timB1 VAL 143 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 8timB1 VAL 143 HG23 -0.45 0.04 -0.12 -0.04 0.95 0.38 8timB1 PHE 144 H -0.27 0.83 -0.21 -0.55 8.34 8.13 8timB1 PHE 144 HA -0.74 0.03 0.45 -0.75 4.62 3.61 8timB1 PHE 144 HB2 -0.09 0.09 0.03 -0.04 3.15 3.14 8timB1 PHE 144 HB3 -0.20 -0.02 0.01 -0.04 3.06 2.81 8timB1 PHE 144 HD2 -0.26 -0.03 -0.15 -0.04 7.28 6.81 8timB1 PHE 144 HE2 0.01 -0.01 -0.10 -0.04 7.38 7.24 8timB1 PHE 144 HZ 0.08 0.10 -0.05 -0.04 7.32 7.40 8timB1 GLU 145 H -0.02 0.54 -0.04 -0.55 8.60 8.53 8timB1 GLU 145 HA 0.01 0.06 0.54 -0.75 4.29 4.15 8timB1 GLU 145 HB2 0.00 0.09 0.19 -0.04 2.09 2.34 8timB1 GLU 145 HB3 0.02 -0.05 0.09 -0.04 1.99 2.00 8timB1 GLU 145 HG2 0.08 -0.03 -0.02 -0.04 2.34 2.32 8timB1 GLU 145 HG3 0.05 0.25 0.10 -0.04 2.34 2.69 8timB1 GLN 146 H -0.06 0.46 -0.20 -0.55 8.47 8.12 8timB1 GLN 146 HA -0.02 0.01 0.47 -0.75 4.36 4.06 8timB1 GLN 146 HB2 -0.05 0.06 0.22 -0.04 2.15 2.34 8timB1 GLN 146 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 8timB1 GLN 146 HG2 0.01 -0.06 0.05 -0.04 2.40 2.36 8timB1 GLN 146 HG3 -0.01 0.40 0.08 -0.04 2.39 2.82 8timB1 GLN 146 HE21 0.10 0.00 0.05 -0.04 6.97 7.08 8timB1 GLN 146 HE22 0.06 -0.02 0.03 -0.04 7.69 7.72 8timB1 THR 147 H -0.21 0.58 -0.12 -0.55 8.28 7.98 8timB1 THR 147 HA -0.12 0.04 0.40 -0.75 4.39 3.96 8timB1 THR 147 HB -1.17 0.08 0.09 -0.04 4.32 3.28 8timB1 THR 147 HG23 -0.29 -0.00 -0.08 -0.04 1.22 0.81 8timB1 LYS 148 H -0.37 0.56 -0.14 -0.55 8.42 7.91 8timB1 LYS 148 HA 0.26 0.02 0.34 -0.75 4.32 4.19 8timB1 LYS 148 HB2 -0.04 0.39 0.26 -0.04 1.87 2.45 8timB1 LYS 148 HB3 0.02 0.03 0.15 -0.04 1.79 1.95 8timB1 LYS 148 HG2 0.36 0.00 0.01 -0.04 1.46 1.78 8timB1 LYS 148 HG3 0.15 -0.05 -0.01 -0.04 1.46 1.50 8timB1 LYS 148 HD2 0.15 -0.00 -0.24 -0.04 1.69 1.55 8timB1 LYS 148 HD3 0.31 -0.01 0.04 -0.04 1.68 1.97 8timB1 LYS 148 HE2 0.17 0.03 -0.02 -0.04 2.99 3.13 8timB1 LYS 148 HE3 0.20 -0.01 -0.02 -0.04 2.99 3.12 8timB1 ALA 149 H -0.01 0.36 -0.48 -0.55 8.40 7.72 8timB1 ALA 149 HA 0.04 0.02 0.32 -0.75 4.34 3.97 8timB1 ALA 149 HB3 0.01 0.02 0.03 -0.04 1.41 1.42 8timB1 ILE 150 H 0.01 0.27 -0.43 -0.55 8.25 7.55 8timB1 ILE 150 HA -0.03 -0.01 0.36 -0.75 4.18 3.75 8timB1 ILE 150 HB 0.04 0.02 0.13 -0.04 1.89 2.03 8timB1 ILE 150 HG12 -0.02 -0.09 -0.11 -0.04 1.49 1.24 8timB1 ILE 150 HG13 -0.01 0.40 0.11 -0.04 1.21 1.66 8timB1 ILE 150 HG23 -0.08 -0.02 -0.15 -0.04 0.93 0.64 8timB1 ILE 150 HD13 -0.00 -0.02 -0.13 -0.04 0.88 0.69 8timB1 ALA 151 H 0.18 0.57 0.05 -0.55 8.40 8.65 8timB1 ALA 151 HA 0.42 -0.03 0.36 -0.75 4.34 4.34 8timB1 ALA 151 HB3 0.54 0.02 0.04 -0.04 1.41 1.97 8timB1 ASP 152 H 0.16 0.80 -0.21 -0.55 8.40 8.61 8timB1 ASP 152 HA 0.13 0.03 0.29 -0.75 4.63 4.33 8timB1 ASP 152 HB2 0.06 0.05 0.00 -0.04 2.71 2.79 8timB1 ASP 152 HB3 0.06 -0.08 0.20 -0.04 2.70 2.85 8timB1 ASN 153 H -0.02 0.42 -0.49 -0.55 8.53 7.90 8timB1 ASN 153 HA -0.03 0.09 0.81 -0.75 4.76 4.88 8timB1 ASN 153 HB2 -0.07 0.10 0.05 -0.04 2.88 2.92 8timB1 ASN 153 HB3 -0.06 -0.15 0.20 -0.04 2.79 2.74 8timB1 ASN 153 HD21 -0.01 -0.13 -0.15 -0.04 7.03 6.70 8timB1 ASN 153 HD22 -0.02 -0.03 -0.02 -0.04 7.74 7.62 8timB1 VAL 154 H -0.09 0.58 0.20 -0.55 8.24 8.38 8timB1 VAL 154 HA -0.31 0.15 0.91 -0.75 4.13 4.12 8timB1 VAL 154 HB -0.97 0.07 0.01 -0.04 2.12 1.18 8timB1 VAL 154 HG13 -1.37 -0.02 -0.34 -0.04 0.97 -0.81 8timB1 VAL 154 HG23 -0.77 0.04 -0.27 -0.04 0.95 -0.10 8timB1 LYS 155 H -0.18 0.07 0.12 -0.55 8.42 7.87 8timB1 LYS 155 HA 0.04 0.25 0.82 -0.75 4.32 4.67 8timB1 LYS 155 HB2 -0.05 0.02 0.02 -0.04 1.87 1.82 8timB1 LYS 155 HB3 -0.00 0.00 -0.14 -0.04 1.79 1.61 8timB1 LYS 155 HG2 0.02 -0.02 0.01 -0.04 1.46 1.43 8timB1 LYS 155 HG3 0.01 0.07 -0.11 -0.04 1.46 1.38 8timB1 LYS 155 HD2 -0.03 0.04 -0.11 -0.04 1.69 1.55 8timB1 LYS 155 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 8timB1 LYS 155 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 8timB1 LYS 155 HE3 0.00 0.03 -0.07 -0.04 2.99 2.91 8timB1 ASP 156 H -0.18 0.06 0.02 -0.55 8.40 7.76 8timB1 ASP 156 HA 0.10 0.24 0.86 -0.75 4.63 5.07 8timB1 ASP 156 HB2 -0.01 0.08 -0.04 -0.04 2.71 2.71 8timB1 ASP 156 HB3 -0.04 0.03 0.17 -0.04 2.70 2.82 8timB1 TRP 157 H 0.40 0.25 -0.01 -0.55 7.97 8.06 8timB1 TRP 157 HA 0.02 0.07 0.37 -0.75 4.62 4.32 8timB1 TRP 157 HB2 0.02 0.00 0.04 -0.04 3.23 3.25 8timB1 TRP 157 HB3 0.03 0.10 0.08 -0.04 3.23 3.40 8timB1 TRP 157 HD1 0.02 0.03 -0.19 -0.04 7.22 7.04 8timB1 TRP 157 HE1 0.05 0.17 -0.11 -0.04 10.20 10.26 8timB1 TRP 157 HE3 0.04 0.07 -0.03 -0.04 7.59 7.62 8timB1 TRP 157 HZ2 0.13 0.04 0.01 -0.04 7.44 7.58 8timB1 TRP 157 HZ3 0.05 -0.01 -0.12 -0.04 7.13 7.01 8timB1 TRP 157 HH2 0.11 -0.05 -0.06 -0.04 7.19 7.15 8timB1 SER 158 H 0.09 0.03 -0.73 -0.55 8.46 7.30 8timB1 SER 158 HA 0.12 0.21 0.48 -0.75 4.49 4.54 8timB1 SER 158 HB2 0.06 0.08 0.06 -0.04 3.95 4.10 8timB1 SER 158 HB3 0.08 -0.06 0.01 -0.04 3.93 3.91 8timB1 LYS 159 H -0.02 0.20 -0.20 -0.55 8.42 7.85 8timB1 LYS 159 HA -0.08 0.20 0.70 -0.75 4.32 4.40 8timB1 LYS 159 HB2 -0.11 -0.05 0.07 -0.04 1.87 1.73 8timB1 LYS 159 HB3 -0.20 0.07 0.22 -0.04 1.79 1.84 8timB1 LYS 159 HG2 -0.42 -0.05 0.03 -0.04 1.46 0.98 8timB1 LYS 159 HG3 -0.15 -0.00 -0.11 -0.04 1.46 1.15 8timB1 LYS 159 HD2 -0.14 -0.09 -0.06 -0.04 1.69 1.36 8timB1 LYS 159 HD3 -0.22 0.19 -0.17 -0.04 1.68 1.44 8timB1 LYS 159 HE2 -0.36 0.08 -0.19 -0.04 2.99 2.49 8timB1 LYS 159 HE3 -0.25 -0.07 -0.06 -0.04 2.99 2.57 8timB1 VAL 160 H 0.09 0.40 -0.45 -0.55 8.24 7.73 8timB1 VAL 160 HA 0.12 0.31 1.05 -0.75 4.13 4.85 8timB1 VAL 160 HB 0.09 0.10 0.07 -0.04 2.12 2.34 8timB1 VAL 160 HG13 -0.09 -0.03 -0.20 -0.04 0.97 0.61 8timB1 VAL 160 HG23 -0.24 -0.03 -0.23 -0.04 0.95 0.41 8timB1 VAL 161 H 0.11 0.61 0.36 -0.55 8.24 8.77 8timB1 VAL 161 HA -0.05 0.24 0.94 -0.75 4.13 4.50 8timB1 VAL 161 HB -0.36 -0.08 0.05 -0.04 2.12 1.69 8timB1 VAL 161 HG13 -0.48 -0.01 -0.32 -0.04 0.97 0.12 8timB1 VAL 161 HG23 -0.82 0.02 -0.17 -0.04 0.95 -0.07 8timB1 LEU 162 H -0.01 0.63 0.23 -0.55 8.37 8.68 8timB1 LEU 162 HA 0.02 0.21 0.86 -0.75 4.35 4.68 8timB1 LEU 162 HB2 0.02 0.11 0.16 -0.04 1.64 1.89 8timB1 LEU 162 HB3 0.02 -0.09 -0.06 -0.04 1.64 1.48 8timB1 LEU 162 HG 0.21 0.07 -0.12 -0.04 1.64 1.77 8timB1 LEU 162 HD13 0.11 -0.01 -0.11 -0.04 0.93 0.88 8timB1 LEU 162 HD23 0.16 -0.01 -0.16 -0.04 0.89 0.84 8timB1 ALA 163 H 0.00 0.68 0.32 -0.55 8.40 8.86 8timB1 ALA 163 HA 0.01 0.28 0.92 -0.75 4.34 4.81 8timB1 ALA 163 HB3 -0.01 -0.02 -0.15 -0.04 1.41 1.19 8timB1 TYR 164 H 0.14 0.44 0.26 -0.55 8.29 8.57 8timB1 TYR 164 HA -0.02 0.31 0.87 -0.75 4.56 4.97 8timB1 TYR 164 HB2 -0.04 0.07 -0.04 -0.04 3.06 3.01 8timB1 TYR 164 HB3 0.15 -0.01 0.10 -0.04 2.98 3.18 8timB1 TYR 164 HD2 0.24 0.07 -0.10 -0.04 7.15 7.32 8timB1 TYR 164 HE2 0.29 -0.12 -0.04 -0.04 6.85 6.93 8timB1 GLU 165 H -0.32 0.51 0.49 -0.55 8.60 8.73 8timB1 GLU 165 HA -0.50 0.26 1.02 -0.75 4.29 4.32 8timB1 GLU 165 HB2 -0.25 -0.10 0.04 -0.04 2.09 1.74 8timB1 GLU 165 HB3 -0.31 0.05 -0.12 -0.04 1.99 1.56 8timB1 GLU 165 HG2 -0.25 0.12 -0.18 -0.04 2.34 1.99 8timB1 GLU 165 HG3 -0.19 0.14 -0.21 -0.04 2.34 2.04 8timB1 PRO 166 HA -0.30 0.04 0.53 -0.51 4.44 4.20 8timB1 PRO 166 HB2 -1.09 -0.00 0.09 -0.04 2.28 1.23 8timB1 PRO 166 HB3 -0.02 0.07 0.01 -0.04 2.02 2.04 8timB1 PRO 166 HG2 -0.50 0.04 0.10 -0.04 2.03 1.62 8timB1 PRO 166 HG3 -0.21 0.02 0.08 -0.04 2.03 1.88 8timB1 PRO 166 HD2 -0.50 0.29 -0.19 -0.04 3.68 3.24 8timB1 PRO 166 HD3 -0.64 0.19 -0.03 -0.04 3.65 3.13 8timB1 VAL 167 H -0.16 0.45 0.18 -0.55 8.24 8.16 8timB1 VAL 167 HA -0.19 0.05 0.40 -0.75 4.13 3.64 8timB1 VAL 167 HB -0.00 0.10 -0.12 -0.04 2.12 2.06 8timB1 VAL 167 HG13 -0.05 -0.00 -0.06 -0.04 0.97 0.82 8timB1 VAL 167 HG23 -0.10 0.11 -0.14 -0.04 0.95 0.77 8timB1 TRP 168 H 0.23 0.49 0.03 -0.55 7.97 8.17 8timB1 TRP 168 HA -0.03 -0.13 0.38 -0.75 4.62 4.08 8timB1 TRP 168 HB2 0.00 0.04 -0.08 -0.04 3.23 3.15 8timB1 TRP 168 HB3 -0.01 -0.05 -0.66 -0.04 3.23 2.47 8timB1 TRP 168 HD1 0.04 0.35 0.09 -0.04 7.22 7.65 8timB1 TRP 168 HE1 0.27 0.01 -0.02 -0.04 10.20 10.42 8timB1 TRP 168 HE3 0.02 0.01 -0.36 -0.04 7.59 7.21 8timB1 TRP 168 HZ2 0.19 0.01 -0.07 -0.04 7.44 7.53 8timB1 TRP 168 HZ3 0.04 0.04 -0.22 -0.04 7.13 6.95 8timB1 TRP 168 HH2 0.08 -0.08 -0.03 -0.04 7.19 7.12 8timB1 ALA 169 H -1.12 0.43 -0.86 -0.55 8.40 6.30 8timB1 ALA 169 HA -0.30 0.11 0.83 -0.75 4.34 4.22 8timB1 ALA 169 HB3 -0.70 0.03 0.10 -0.04 1.41 0.80 8timB1 ILE 170 H -0.19 1.00 0.05 -0.55 8.25 8.56 8timB1 ILE 170 HA -0.13 0.21 1.01 -0.75 4.18 4.51 8timB1 ILE 170 HB -0.08 0.02 0.06 -0.04 1.89 1.85 8timB1 ILE 170 HG12 -0.15 -0.05 0.06 -0.04 1.49 1.31 8timB1 ILE 170 HG13 -0.10 -0.02 -0.04 -0.04 1.21 1.01 8timB1 ILE 170 HG23 -0.05 -0.00 -0.01 -0.04 0.93 0.82 8timB1 ILE 170 HD13 -0.26 0.03 -0.23 -0.04 0.88 0.38 8timB1 GLY 171 H -0.05 0.19 0.15 -0.55 8.43 8.17 8timB1 GLY 171 HA2 -0.02 0.04 0.32 -0.51 4.01 3.83 8timB1 GLY 171 HA3 -0.02 0.08 0.35 -0.51 4.01 3.91 8timB1 THR 172 H -0.03 0.02 -0.84 -0.55 8.28 6.89 8timB1 THR 172 HA 0.01 0.18 0.66 -0.75 4.39 4.49 8timB1 THR 172 HB 0.07 -0.02 0.02 -0.04 4.32 4.35 8timB1 THR 172 HG23 0.04 0.13 0.08 -0.04 1.22 1.42 8timB1 GLY 173 H -0.01 -0.02 -0.17 -0.55 8.43 7.68 8timB1 GLY 173 HA2 0.01 0.02 0.18 -0.51 4.01 3.71 8timB1 GLY 173 HA3 0.02 0.18 0.51 -0.51 4.01 4.21 8timB1 LYS 174 H 0.01 -0.06 -0.17 -0.55 8.42 7.65 8timB1 LYS 174 HA 0.07 0.29 1.02 -0.75 4.32 4.94 8timB1 LYS 174 HB2 0.14 0.04 -0.00 -0.04 1.87 2.00 8timB1 LYS 174 HB3 0.18 -0.06 -0.13 -0.04 1.79 1.75 8timB1 LYS 174 HG2 0.33 -0.05 -0.08 -0.04 1.46 1.62 8timB1 LYS 174 HG3 0.16 0.01 0.01 -0.04 1.46 1.61 8timB1 LYS 174 HD2 0.09 0.08 -0.26 -0.04 1.69 1.55 8timB1 LYS 174 HD3 0.14 -0.00 -0.11 -0.04 1.68 1.67 8timB1 LYS 174 HE2 0.10 -0.04 -0.05 -0.04 2.99 2.96 8timB1 LYS 174 HE3 0.08 0.02 -0.04 -0.04 2.99 3.01 8timB1 THR 175 H 0.09 0.22 0.10 -0.55 8.28 8.15 8timB1 THR 175 HA -0.01 0.21 1.08 -0.75 4.39 4.91 8timB1 THR 175 HB 0.05 -0.02 0.09 -0.04 4.32 4.40 8timB1 THR 175 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 8timB1 ALA 176 H -0.06 0.16 0.14 -0.55 8.40 8.09 8timB1 ALA 176 HA 0.34 0.06 0.51 -0.75 4.34 4.50 8timB1 ALA 176 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 8timB1 THR 177 H 0.21 0.07 0.20 -0.55 8.28 8.21 8timB1 THR 177 HA 0.05 0.27 0.72 -0.75 4.39 4.68 8timB1 THR 177 HB 0.04 0.06 0.17 -0.04 4.32 4.56 8timB1 THR 177 HG23 0.08 0.06 -0.01 -0.04 1.22 1.31 8timB1 PRO 178 HA -0.11 0.11 0.51 -0.51 4.44 4.43 8timB1 PRO 178 HB2 -0.01 0.06 0.10 -0.04 2.28 2.39 8timB1 PRO 178 HB3 -0.04 0.11 0.05 -0.04 2.02 2.10 8timB1 PRO 178 HG2 0.00 0.11 0.10 -0.04 2.03 2.21 8timB1 PRO 178 HG3 -0.01 0.08 0.08 -0.04 2.03 2.15 8timB1 PRO 178 HD2 0.01 0.08 0.24 -0.04 3.68 3.98 8timB1 PRO 178 HD3 0.02 0.19 0.28 -0.04 3.65 4.10 8timB1 GLN 179 H 0.01 0.20 -0.00 -0.55 8.47 8.13 8timB1 GLN 179 HA 0.00 0.11 0.38 -0.75 4.36 4.09 8timB1 GLN 179 HB2 0.03 -0.02 -0.03 -0.04 2.15 2.09 8timB1 GLN 179 HB3 0.01 0.08 0.03 -0.04 2.02 2.11 8timB1 GLN 179 HG2 0.01 0.09 0.04 -0.04 2.40 2.51 8timB1 GLN 179 HG3 0.01 0.06 0.07 -0.04 2.39 2.49 8timB1 GLN 179 HE21 0.01 0.04 0.09 -0.04 6.97 7.06 8timB1 GLN 179 HE22 0.01 0.08 0.05 -0.04 7.69 7.79 8timB1 GLN 180 H 0.07 0.02 -0.57 -0.55 8.47 7.44 8timB1 GLN 180 HA 0.08 0.09 0.40 -0.75 4.36 4.18 8timB1 GLN 180 HB2 0.25 -0.02 0.16 -0.04 2.15 2.50 8timB1 GLN 180 HB3 0.33 0.01 0.02 -0.04 2.02 2.34 8timB1 GLN 180 HG2 0.05 0.07 0.01 -0.04 2.40 2.49 8timB1 GLN 180 HG3 0.08 -0.03 -0.04 -0.04 2.39 2.36 8timB1 GLN 180 HE21 0.12 0.08 0.02 -0.04 6.97 7.14 8timB1 GLN 180 HE22 0.02 0.05 -0.00 -0.04 7.69 7.72 8timB1 ALA 181 H 0.05 0.49 -0.15 -0.55 8.40 8.25 8timB1 ALA 181 HA 0.30 -0.04 0.36 -0.75 4.34 4.21 8timB1 ALA 181 HB3 -0.38 0.05 0.15 -0.04 1.41 1.19 8timB1 GLN 182 H -0.04 0.67 -0.01 -0.55 8.47 8.55 8timB1 GLN 182 HA -0.04 0.00 0.31 -0.75 4.36 3.88 8timB1 GLN 182 HB2 -0.03 0.06 0.09 -0.04 2.15 2.23 8timB1 GLN 182 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 8timB1 GLN 182 HG2 0.02 0.00 0.04 -0.04 2.40 2.42 8timB1 GLN 182 HG3 0.03 0.05 -0.10 -0.04 2.39 2.33 8timB1 GLN 182 HE21 0.14 0.10 -0.05 -0.04 6.97 7.13 8timB1 GLN 182 HE22 0.06 0.05 -0.08 -0.04 7.69 7.68 8timB1 GLU 183 H 0.04 0.49 -0.23 -0.55 8.60 8.35 8timB1 GLU 183 HA 0.04 0.02 0.40 -0.75 4.29 4.01 8timB1 GLU 183 HB2 0.03 0.38 0.24 -0.04 2.09 2.70 8timB1 GLU 183 HB3 0.03 0.07 0.11 -0.04 1.99 2.16 8timB1 GLU 183 HG2 0.01 -0.02 0.03 -0.04 2.34 2.33 8timB1 GLU 183 HG3 0.01 -0.01 0.03 -0.04 2.34 2.34 8timB1 VAL 184 H 0.07 0.48 -0.21 -0.55 8.24 8.03 8timB1 VAL 184 HA -0.08 0.01 0.47 -0.75 4.13 3.78 8timB1 VAL 184 HB -0.16 0.10 0.11 -0.04 2.12 2.13 8timB1 VAL 184 HG13 -0.76 -0.03 -0.13 -0.04 0.97 0.00 8timB1 VAL 184 HG23 -0.05 0.03 0.00 -0.04 0.95 0.89 8timB1 HIS 185 H 0.27 0.69 -0.01 -0.55 8.41 8.82 8timB1 HIS 185 HA 0.03 -0.00 0.33 -0.75 4.63 4.22 8timB1 HIS 185 HB2 0.07 -0.05 0.05 -0.04 3.26 3.29 8timB1 HIS 185 HB3 0.07 0.18 -0.15 -0.04 3.20 3.25 8timB1 HIS 185 HD2 0.20 -0.02 -0.00 -0.04 6.97 7.09 8timB1 HIS 185 HE1 0.15 -0.04 -0.62 -0.04 7.75 7.19 8timB1 GLU 186 H 0.15 1.35 0.04 -0.55 8.60 9.60 8timB1 GLU 186 HA 0.12 0.07 0.38 -0.75 4.29 4.11 8timB1 GLU 186 HB2 0.09 0.16 0.14 -0.04 2.09 2.44 8timB1 GLU 186 HB3 0.08 0.01 -0.10 -0.04 1.99 1.95 8timB1 GLU 186 HG2 0.09 -0.00 0.02 -0.04 2.34 2.41 8timB1 GLU 186 HG3 0.12 -0.01 -0.00 -0.04 2.34 2.41 8timB1 LYS 187 H 0.09 0.55 -0.42 -0.55 8.42 8.08 8timB1 LYS 187 HA 0.17 -0.00 0.57 -0.75 4.32 4.31 8timB1 LYS 187 HB2 0.05 0.30 0.30 -0.04 1.87 2.47 8timB1 LYS 187 HB3 0.21 -0.14 0.02 -0.04 1.79 1.83 8timB1 LYS 187 HG2 0.14 -0.06 0.05 -0.04 1.46 1.56 8timB1 LYS 187 HG3 0.07 0.08 0.07 -0.04 1.46 1.64 8timB1 LYS 187 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 8timB1 LYS 187 HD3 0.05 -0.08 0.01 -0.04 1.68 1.62 8timB1 LYS 187 HE2 0.04 -0.00 -0.00 -0.04 2.99 2.98 8timB1 LYS 187 HE3 0.02 0.02 -0.02 -0.04 2.99 2.98 8timB1 LEU 188 H 0.11 0.48 -0.13 -0.55 8.37 8.29 8timB1 LEU 188 HA 0.29 -0.02 0.48 -0.75 4.35 4.35 8timB1 LEU 188 HB2 -0.01 0.18 0.15 -0.04 1.64 1.92 8timB1 LEU 188 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 8timB1 LEU 188 HG -0.06 0.11 -0.08 -0.04 1.64 1.57 8timB1 LEU 188 HD13 -0.14 -0.03 -0.15 -0.04 0.93 0.57 8timB1 LEU 188 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.83 8timB1 ARG 189 H 0.09 0.52 -0.08 -0.55 8.46 8.44 8timB1 ARG 189 HA 0.05 0.05 0.42 -0.75 4.34 4.11 8timB1 ARG 189 HB2 0.06 0.09 0.12 -0.04 1.90 2.13 8timB1 ARG 189 HB3 0.06 0.03 0.10 -0.04 1.80 1.95 8timB1 ARG 189 HG2 0.02 -0.15 -0.07 -0.04 1.67 1.43 8timB1 ARG 189 HG3 0.01 0.18 0.07 -0.04 1.67 1.89 8timB1 ARG 189 HD2 0.04 -0.12 -0.01 -0.04 3.22 3.09 8timB1 ARG 189 HD3 0.01 0.11 -0.03 -0.04 3.22 3.26 8timB1 GLY 190 H 0.11 0.39 -0.28 -0.55 8.43 8.11 8timB1 GLY 190 HA2 0.02 0.04 0.38 -0.51 4.01 3.94 8timB1 GLY 190 HA3 0.06 0.05 0.28 -0.51 4.01 3.89 8timB1 TRP 191 H 0.18 0.45 -0.30 -0.55 7.97 7.76 8timB1 TRP 191 HA -0.11 -0.03 0.28 -0.75 4.62 4.01 8timB1 TRP 191 HB2 -0.98 0.03 0.15 -0.04 3.23 2.39 8timB1 TRP 191 HB3 -0.27 0.16 0.10 -0.04 3.23 3.18 8timB1 TRP 191 HD1 -1.51 -0.03 -0.00 -0.04 7.22 5.64 8timB1 TRP 191 HE1 -0.75 -0.02 -0.03 -0.04 10.20 9.36 8timB1 TRP 191 HE3 -0.16 0.08 -0.35 -0.04 7.59 7.12 8timB1 TRP 191 HZ2 -0.26 -0.01 -0.01 -0.04 7.44 7.12 8timB1 TRP 191 HZ3 -0.01 0.03 -0.16 -0.04 7.13 6.95 8timB1 TRP 191 HH2 -0.00 0.04 -0.10 -0.04 7.19 7.08 8timB1 LEU 192 H 0.17 0.44 -0.42 -0.55 8.37 8.01 8timB1 LEU 192 HA 0.03 0.00 0.44 -0.75 4.35 4.07 8timB1 LEU 192 HB2 0.02 0.17 0.14 -0.04 1.64 1.92 8timB1 LEU 192 HB3 -0.15 -0.07 -0.11 -0.04 1.64 1.27 8timB1 LEU 192 HG 0.20 -0.05 -0.06 -0.04 1.64 1.70 8timB1 LEU 192 HD13 -0.04 0.03 -0.12 -0.04 0.93 0.75 8timB1 LEU 192 HD23 -0.79 -0.03 -0.07 -0.04 0.89 -0.04 8timB1 LYS 193 H -0.06 0.54 -0.09 -0.55 8.42 8.26 8timB1 LYS 193 HA -0.14 0.01 0.19 -0.75 4.32 3.63 8timB1 LYS 193 HB2 -0.09 -0.16 0.06 -0.04 1.87 1.64 8timB1 LYS 193 HB3 -0.07 0.12 0.13 -0.04 1.79 1.94 8timB1 LYS 193 HG2 -0.07 0.08 0.00 -0.04 1.46 1.43 8timB1 LYS 193 HG3 -0.10 -0.02 -0.23 -0.04 1.46 1.07 8timB1 LYS 193 HD2 -0.05 -0.05 0.03 -0.04 1.69 1.58 8timB1 LYS 193 HD3 -0.03 0.04 -0.00 -0.04 1.68 1.65 8timB1 LYS 193 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.89 8timB1 LYS 193 HE3 -0.06 -0.01 -0.05 -0.04 2.99 2.84 8timB1 THR 194 H -0.20 0.52 -0.24 -0.55 8.28 7.82 8timB1 THR 194 HA -0.30 -0.00 0.27 -0.75 4.39 3.61 8timB1 THR 194 HB -1.59 0.07 -0.36 -0.04 4.32 2.40 8timB1 THR 194 HG23 -0.42 -0.04 -0.03 -0.04 1.22 0.69 8timB1 HIS 195 H -0.44 0.37 -0.11 -0.55 8.41 7.68 8timB1 HIS 195 HA -0.46 0.17 0.92 -0.75 4.63 4.50 8timB1 HIS 195 HB2 -1.90 -0.01 -0.04 -0.04 3.26 1.28 8timB1 HIS 195 HB3 -0.81 -0.05 0.07 -0.04 3.20 2.36 8timB1 HIS 195 HD2 -0.40 -0.03 -0.03 -0.04 6.97 6.47 8timB1 HIS 195 HE1 -0.68 -0.08 -0.03 -0.04 7.75 6.91 8timB1 VAL 196 H -0.29 0.59 -0.03 -0.55 8.24 7.96 8timB1 VAL 196 HA -0.14 0.30 1.23 -0.75 4.13 4.77 8timB1 VAL 196 HB -0.40 -0.03 0.22 -0.04 2.12 1.87 8timB1 VAL 196 HG13 -0.26 -0.02 -0.10 -0.04 0.97 0.54 8timB1 VAL 196 HG23 -0.21 -0.01 -0.10 -0.04 0.95 0.60 8timB1 SER 197 H -0.22 0.47 0.29 -0.55 8.46 8.45 8timB1 SER 197 HA -0.12 0.21 0.60 -0.75 4.49 4.42 8timB1 SER 197 HB2 -0.08 -0.03 0.17 -0.04 3.95 3.97 8timB1 SER 197 HB3 -0.09 0.24 -0.10 -0.04 3.93 3.93 8timB1 ASP 198 H -0.09 0.26 0.21 -0.55 8.40 8.23 8timB1 ASP 198 HA -0.08 0.10 0.47 -0.75 4.63 4.37 8timB1 ASP 198 HB2 -0.05 0.06 -0.03 -0.04 2.71 2.66 8timB1 ASP 198 HB3 -0.05 0.05 0.12 -0.04 2.70 2.78 8timB1 ALA 199 H -0.07 0.05 -0.17 -0.55 8.40 7.66 8timB1 ALA 199 HA -0.04 0.16 0.34 -0.75 4.34 4.05 8timB1 ALA 199 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.35 8timB1 VAL 200 H -0.13 0.05 -0.27 -0.55 8.24 7.35 8timB1 VAL 200 HA -0.10 0.11 0.42 -0.75 4.13 3.81 8timB1 VAL 200 HB -0.40 0.03 0.10 -0.04 2.12 1.81 8timB1 VAL 200 HG13 -0.82 0.02 -0.23 -0.04 0.97 -0.10 8timB1 VAL 200 HG23 -0.23 -0.00 -0.02 -0.04 0.95 0.66 8timB1 ALA 201 H -0.15 0.43 -0.22 -0.55 8.40 7.91 8timB1 ALA 201 HA -0.10 0.02 0.28 -0.75 4.34 3.78 8timB1 ALA 201 HB3 -0.07 0.04 0.05 -0.04 1.41 1.39 8timB1 GLN 202 H -0.05 0.30 -0.32 -0.55 8.47 7.85 8timB1 GLN 202 HA -0.02 0.01 0.43 -0.75 4.36 4.03 8timB1 GLN 202 HB2 -0.03 0.20 0.22 -0.04 2.15 2.49 8timB1 GLN 202 HB3 -0.02 0.11 -0.03 -0.04 2.02 2.05 8timB1 GLN 202 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 8timB1 GLN 202 HG3 -0.01 0.04 0.06 -0.04 2.39 2.44 8timB1 GLN 202 HE21 -0.02 -0.12 -0.04 -0.04 6.97 6.75 8timB1 GLN 202 HE22 -0.02 -0.04 -0.15 -0.04 7.69 7.44 8timB1 SER 203 H -0.02 0.29 -0.24 -0.55 8.46 7.94 8timB1 SER 203 HA 0.02 0.19 0.61 -0.75 4.49 4.55 8timB1 SER 203 HB2 0.05 -0.04 -0.01 -0.04 3.95 3.91 8timB1 SER 203 HB3 0.02 -0.05 0.06 -0.04 3.93 3.92 8timB1 THR 204 H 0.00 0.36 -0.10 -0.55 8.28 8.00 8timB1 THR 204 HA 0.08 0.04 0.52 -0.75 4.39 4.27 8timB1 THR 204 HB -0.00 -0.03 0.03 -0.04 4.32 4.27 8timB1 THR 204 HG23 0.14 0.03 -0.09 -0.04 1.22 1.26 8timB1 ARG 205 H 0.03 0.17 0.26 -0.55 8.46 8.36 8timB1 ARG 205 HA 0.02 0.15 0.59 -0.75 4.34 4.34 8timB1 ARG 205 HB2 -0.09 -0.05 0.15 -0.04 1.90 1.88 8timB1 ARG 205 HB3 -0.08 -0.09 -0.13 -0.04 1.80 1.46 8timB1 ARG 205 HG2 0.01 0.08 0.02 -0.04 1.67 1.74 8timB1 ARG 205 HG3 0.03 0.01 -0.05 -0.04 1.67 1.62 8timB1 ARG 205 HD2 0.08 0.02 -0.00 -0.04 3.22 3.27 8timB1 ARG 205 HD3 0.05 0.10 0.05 -0.04 3.22 3.38 8timB1 ILE 206 H 0.03 0.28 0.14 -0.55 8.25 8.15 8timB1 ILE 206 HA -0.06 0.24 0.77 -0.75 4.18 4.38 8timB1 ILE 206 HB -0.03 0.14 0.18 -0.04 1.89 2.15 8timB1 ILE 206 HG12 -0.01 0.07 -0.42 -0.04 1.49 1.09 8timB1 ILE 206 HG13 0.01 0.20 -0.30 -0.04 1.21 1.08 8timB1 ILE 206 HG23 -0.39 -0.05 -0.07 -0.04 0.93 0.38 8timB1 ILE 206 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 8timB1 ILE 207 H -0.02 0.79 0.27 -0.55 8.25 8.74 8timB1 ILE 207 HA 0.09 0.14 0.72 -0.75 4.18 4.38 8timB1 ILE 207 HB -0.00 -0.04 -0.61 -0.04 1.89 1.20 8timB1 ILE 207 HG12 -0.01 0.08 -0.19 -0.04 1.49 1.33 8timB1 ILE 207 HG13 0.08 -0.12 -0.63 -0.04 1.21 0.50 8timB1 ILE 207 HG23 -0.11 0.05 -0.43 -0.04 0.93 0.41 8timB1 ILE 207 HD13 0.00 0.04 -0.37 -0.04 0.88 0.52 8timB1 TYR 208 H 0.25 0.78 0.36 -0.55 8.29 9.12 8timB1 TYR 208 HA 0.36 0.05 0.86 -0.75 4.56 5.08 8timB1 TYR 208 HB2 0.11 0.03 0.06 -0.04 3.06 3.23 8timB1 TYR 208 HB3 0.27 0.12 0.20 -0.04 2.98 3.53 8timB1 TYR 208 HD2 0.31 0.07 -0.06 -0.04 7.15 7.43 8timB1 TYR 208 HE2 0.12 0.05 -0.09 -0.04 6.85 6.89 8timB1 GLY 209 H -0.21 0.64 0.37 -0.55 8.43 8.68 8timB1 GLY 209 HA2 -0.12 0.26 0.74 -0.51 4.01 4.38 8timB1 GLY 209 HA3 -0.21 -0.04 0.29 -0.51 4.01 3.55 8timB1 GLY 210 H -1.74 -0.00 -0.24 -0.55 8.43 5.90 8timB1 GLY 210 HA2 -0.41 0.08 0.56 -0.51 4.01 3.73 8timB1 GLY 210 HA3 -0.65 -0.04 0.34 -0.51 4.01 3.15 8timB1 SER 211 H 0.00 0.11 0.14 -0.55 8.46 8.17 8timB1 SER 211 HA -0.03 0.08 0.73 -0.75 4.49 4.51 8timB1 SER 211 HB2 -0.04 0.03 0.12 -0.04 3.95 4.01 8timB1 SER 211 HB3 0.01 0.01 0.13 -0.04 3.93 4.04 8timB1 VAL 212 H -0.02 0.16 0.22 -0.55 8.24 8.04 8timB1 VAL 212 HA -0.01 0.21 1.09 -0.75 4.13 4.67 8timB1 VAL 212 HB -0.16 -0.06 -0.08 -0.04 2.12 1.78 8timB1 VAL 212 HG13 -0.66 0.02 -0.15 -0.04 0.97 0.14 8timB1 VAL 212 HG23 0.02 0.07 -0.32 -0.04 0.95 0.68 8timB1 THR 213 H -0.06 0.11 0.18 -0.55 8.28 7.95 8timB1 THR 213 HA -0.02 0.21 0.64 -0.75 4.39 4.46 8timB1 THR 213 HB -0.01 0.12 -0.20 -0.04 4.32 4.19 8timB1 THR 213 HG23 -0.00 -0.01 -0.10 -0.04 1.22 1.06 8timB1 GLY 214 H -0.00 0.19 0.13 -0.55 8.43 8.20 8timB1 GLY 214 HA2 -0.00 0.20 0.31 -0.51 4.01 4.01 8timB1 GLY 214 HA3 0.01 0.09 0.30 -0.51 4.01 3.90 8timB1 GLY 215 H -0.00 -0.01 -0.21 -0.55 8.43 7.67 8timB1 GLY 215 HA2 0.01 0.16 0.36 -0.51 4.01 4.03 8timB1 GLY 215 HA3 0.00 0.04 0.22 -0.51 4.01 3.76 8timB1 ASN 216 H -0.01 0.06 -0.11 -0.55 8.53 7.93 8timB1 ASN 216 HA 0.02 0.24 0.97 -0.75 4.76 5.24 8timB1 ASN 216 HB2 0.03 0.03 0.10 -0.04 2.88 3.00 8timB1 ASN 216 HB3 0.02 0.02 -0.06 -0.04 2.79 2.72 8timB1 ASN 216 HD21 0.04 0.32 0.20 -0.04 7.03 7.55 8timB1 ASN 216 HD22 0.04 -0.03 0.00 -0.04 7.74 7.71 8timB1 CYS 217 H -0.01 0.12 0.04 -0.55 8.50 8.10 8timB1 CYS 217 HA 0.00 0.02 0.41 -0.75 4.58 4.26 8timB1 CYS 217 HB2 -0.16 -0.07 0.08 -0.04 2.97 2.77 8timB1 CYS 217 HB3 -0.02 0.11 0.19 -0.04 2.97 3.20 8timB1 LYS 218 H 0.06 0.17 -0.27 -0.55 8.42 7.82 8timB1 LYS 218 HA 0.10 0.14 0.52 -0.75 4.32 4.32 8timB1 LYS 218 HB2 0.04 -0.01 0.04 -0.04 1.87 1.90 8timB1 LYS 218 HB3 0.03 0.04 -0.05 -0.04 1.79 1.77 8timB1 LYS 218 HG2 0.05 -0.01 -0.08 -0.04 1.46 1.38 8timB1 LYS 218 HG3 0.05 0.02 -0.03 -0.04 1.46 1.45 8timB1 LYS 218 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 8timB1 LYS 218 HD3 0.03 0.13 0.02 -0.04 1.68 1.81 8timB1 LYS 218 HE2 0.02 0.01 0.00 -0.04 2.99 2.99 8timB1 LYS 218 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 8timB1 GLU 219 H 0.05 0.17 -0.11 -0.55 8.60 8.17 8timB1 GLU 219 HA 0.03 0.12 0.38 -0.75 4.29 4.06 8timB1 GLU 219 HB2 0.03 0.02 0.18 -0.04 2.09 2.28 8timB1 GLU 219 HB3 0.02 -0.01 -0.02 -0.04 1.99 1.94 8timB1 GLU 219 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 8timB1 GLU 219 HG3 0.02 0.03 0.05 -0.04 2.34 2.39 8timB1 LEU 220 H 0.10 0.38 -0.15 -0.55 8.37 8.16 8timB1 LEU 220 HA 0.02 -0.04 0.52 -0.75 4.35 4.09 8timB1 LEU 220 HB2 0.26 0.10 0.08 -0.04 1.64 2.03 8timB1 LEU 220 HB3 0.42 0.03 -0.02 -0.04 1.64 2.03 8timB1 LEU 220 HG 0.01 -0.07 0.03 -0.04 1.64 1.56 8timB1 LEU 220 HD13 0.08 -0.01 -0.23 -0.04 0.93 0.72 8timB1 LEU 220 HD23 -0.23 -0.02 0.00 -0.04 0.89 0.61 8timB1 ALA 221 H 0.26 0.40 -0.15 -0.55 8.40 8.36 8timB1 ALA 221 HA 0.13 0.05 0.39 -0.75 4.34 4.15 8timB1 ALA 221 HB3 0.01 0.02 0.12 -0.04 1.41 1.51 8timB1 SER 222 H 0.04 0.09 -0.84 -0.55 8.46 7.21 8timB1 SER 222 HA -0.02 0.10 0.58 -0.75 4.49 4.40 8timB1 SER 222 HB2 -0.01 -0.07 0.08 -0.04 3.95 3.90 8timB1 SER 222 HB3 0.02 0.09 0.20 -0.04 3.93 4.20 8timB1 GLN 223 H 0.02 0.39 -0.33 -0.55 8.47 8.00 8timB1 GLN 223 HA 0.03 -0.12 0.53 -0.75 4.36 4.04 8timB1 GLN 223 HB2 -0.01 0.42 0.36 -0.04 2.15 2.88 8timB1 GLN 223 HB3 -0.04 -0.14 0.12 -0.04 2.02 1.92 8timB1 GLN 223 HG2 -0.08 -0.07 0.07 -0.04 2.40 2.27 8timB1 GLN 223 HG3 -0.03 -0.15 0.08 -0.04 2.39 2.25 8timB1 GLN 223 HE21 -0.00 -0.07 -0.05 -0.04 6.97 6.80 8timB1 GLN 223 HE22 -0.01 0.20 -0.03 -0.04 7.69 7.81 8timB1 HIS 224 H 0.15 0.02 0.19 -0.55 8.41 8.22 8timB1 HIS 224 HA 0.01 0.29 0.48 -0.75 4.63 4.66 8timB1 HIS 224 HB2 0.01 -0.07 0.19 -0.04 3.26 3.35 8timB1 HIS 224 HB3 0.02 -0.05 -0.09 -0.04 3.20 3.04 8timB1 HIS 224 HD2 0.00 0.04 0.05 -0.04 6.97 7.02 8timB1 HIS 224 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 8timB1 ASP 225 H 0.09 -0.06 -0.16 -0.55 8.40 7.73 8timB1 ASP 225 HA 0.07 0.35 0.86 -0.75 4.63 5.15 8timB1 ASP 225 HB2 0.16 -0.12 -0.02 -0.04 2.71 2.70 8timB1 ASP 225 HB3 0.20 0.02 -0.08 -0.04 2.70 2.80 8timB1 VAL 226 H 0.05 0.14 -0.32 -0.55 8.24 7.56 8timB1 VAL 226 HA 0.18 0.10 0.63 -0.75 4.13 4.29 8timB1 VAL 226 HB 0.00 0.32 0.20 -0.04 2.12 2.61 8timB1 VAL 226 HG13 -0.05 -0.08 -0.04 -0.04 0.97 0.77 8timB1 VAL 226 HG23 -0.32 -0.08 -0.02 -0.04 0.95 0.49 8timB1 ASP 227 H 0.12 0.81 0.37 -0.55 8.40 9.15 8timB1 ASP 227 HA 0.17 0.21 0.76 -0.75 4.63 5.02 8timB1 ASP 227 HB2 0.02 -0.06 -0.03 -0.04 2.71 2.60 8timB1 ASP 227 HB3 0.02 0.06 0.12 -0.04 2.70 2.86 8timB1 GLY 228 H -0.35 0.19 0.02 -0.55 8.43 7.73 8timB1 GLY 228 HA2 -2.28 0.00 0.34 -0.51 4.01 1.55 8timB1 GLY 228 HA3 -0.74 0.40 1.05 -0.51 4.01 4.21 8timB1 PHE 229 H -0.15 0.79 0.47 -0.55 8.34 8.90 8timB1 PHE 229 HA 0.08 -0.02 0.70 -0.75 4.62 4.63 8timB1 PHE 229 HB2 0.07 -0.03 -0.19 -0.04 3.15 2.96 8timB1 PHE 229 HB3 0.11 0.11 0.07 -0.04 3.06 3.31 8timB1 PHE 229 HD2 0.14 0.02 -0.05 -0.04 7.28 7.34 8timB1 PHE 229 HE2 0.26 0.04 -0.05 -0.04 7.38 7.59 8timB1 PHE 229 HZ 0.25 0.20 0.09 -0.04 7.32 7.83 8timB1 LEU 230 H 0.20 0.68 0.02 -0.55 8.37 8.72 8timB1 LEU 230 HA 0.11 0.24 0.73 -0.75 4.35 4.67 8timB1 LEU 230 HB2 0.07 0.04 -0.16 -0.04 1.64 1.55 8timB1 LEU 230 HB3 0.03 -0.06 -0.01 -0.04 1.64 1.57 8timB1 LEU 230 HG 0.05 -0.02 -0.34 -0.04 1.64 1.29 8timB1 LEU 230 HD13 0.03 0.05 -0.27 -0.04 0.93 0.70 8timB1 LEU 230 HD23 0.08 -0.02 -0.15 -0.04 0.89 0.76 8timB1 VAL 231 H 0.13 0.87 0.24 -0.55 8.24 8.93 8timB1 VAL 231 HA 0.03 0.04 0.65 -0.75 4.13 4.10 8timB1 VAL 231 HB 0.11 0.00 0.01 -0.04 2.12 2.20 8timB1 VAL 231 HG13 0.05 -0.03 -0.24 -0.04 0.97 0.71 8timB1 VAL 231 HG23 0.27 0.10 -0.15 -0.04 0.95 1.12 8timB1 GLY 232 H -0.00 0.11 0.17 -0.55 8.43 8.16 8timB1 GLY 232 HA2 0.01 0.33 0.65 -0.51 4.01 4.50 8timB1 GLY 232 HA3 0.00 -0.04 0.42 -0.51 4.01 3.89 8timB1 GLY 233 H -0.01 0.14 0.16 -0.55 8.43 8.18 8timB1 GLY 233 HA2 -0.02 0.13 0.37 -0.51 4.01 3.97 8timB1 GLY 233 HA3 -0.02 0.05 0.35 -0.51 4.01 3.87 8timB1 ALA 234 H -0.01 0.12 -0.14 -0.55 8.40 7.82 8timB1 ALA 234 HA -0.00 0.02 0.43 -0.75 4.34 4.03 8timB1 ALA 234 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 8timB1 SER 235 H -0.09 0.61 -0.61 -0.55 8.46 7.82 8timB1 SER 235 HA -1.11 0.11 0.45 -0.75 4.49 3.19 8timB1 SER 235 HB2 -0.69 -0.03 -0.03 -0.04 3.95 3.16 8timB1 SER 235 HB3 -0.43 -0.11 -0.11 -0.04 3.93 3.24 8timB1 LEU 236 H -0.12 0.43 -0.18 -0.55 8.37 7.95 8timB1 LEU 236 HA -0.42 0.14 0.54 -0.75 4.35 3.85 8timB1 LEU 236 HB2 -0.14 0.09 0.10 -0.04 1.64 1.64 8timB1 LEU 236 HB3 -0.23 -0.07 0.08 -0.04 1.64 1.38 8timB1 LEU 236 HG -0.21 -0.06 -0.20 -0.04 1.64 1.13 8timB1 LEU 236 HD13 -0.09 0.02 -0.02 -0.04 0.93 0.80 8timB1 LEU 236 HD23 -0.77 0.01 -0.09 -0.04 0.89 -0.00 8timB1 LYS 237 H -0.06 0.14 -0.59 -0.55 8.42 7.36 8timB1 LYS 237 HA -0.04 0.31 0.97 -0.75 4.32 4.81 8timB1 LYS 237 HB2 0.01 -0.02 0.02 -0.04 1.87 1.84 8timB1 LYS 237 HB3 0.01 -0.13 0.07 -0.04 1.79 1.70 8timB1 LYS 237 HG2 -0.03 0.04 -0.01 -0.04 1.46 1.42 8timB1 LYS 237 HG3 -0.05 0.05 -0.31 -0.04 1.46 1.11 8timB1 LYS 237 HD2 -0.03 0.04 -0.08 -0.04 1.69 1.58 8timB1 LYS 237 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.53 8timB1 LYS 237 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 8timB1 LYS 237 HE3 -0.03 0.03 -0.06 -0.04 2.99 2.89 8timB1 PRO 238 HA 0.08 0.16 0.41 -0.51 4.44 4.58 8timB1 PRO 238 HB2 0.02 0.05 0.05 -0.04 2.28 2.36 8timB1 PRO 238 HB3 0.02 0.11 0.09 -0.04 2.02 2.20 8timB1 PRO 238 HG2 0.01 0.00 0.07 -0.04 2.03 2.07 8timB1 PRO 238 HG3 0.01 0.10 0.08 -0.04 2.03 2.17 8timB1 PRO 238 HD2 0.00 0.05 0.21 -0.04 3.68 3.90 8timB1 PRO 238 HD3 -0.01 0.23 0.20 -0.04 3.65 4.03 8timB1 GLU 239 H 0.05 0.13 -0.30 -0.55 8.60 7.93 8timB1 GLU 239 HA 0.04 0.10 0.36 -0.75 4.29 4.04 8timB1 GLU 239 HB2 0.04 -0.10 0.10 -0.04 2.09 2.08 8timB1 GLU 239 HB3 0.03 0.05 0.10 -0.04 1.99 2.12 8timB1 GLU 239 HG2 0.03 0.02 0.01 -0.04 2.34 2.36 8timB1 GLU 239 HG3 0.06 0.16 -0.08 -0.04 2.34 2.44 8timB1 PHE 240 H 0.19 0.44 -0.60 -0.55 8.34 7.83 8timB1 PHE 240 HA 0.01 -0.08 0.22 -0.75 4.62 4.02 8timB1 PHE 240 HB2 0.04 0.28 0.23 -0.04 3.15 3.66 8timB1 PHE 240 HB3 0.04 0.03 0.00 -0.04 3.06 3.09 8timB1 PHE 240 HD2 0.07 -0.04 -0.17 -0.04 7.28 7.10 8timB1 PHE 240 HE2 0.05 -0.00 -0.18 -0.04 7.38 7.20 8timB1 PHE 240 HZ -0.03 0.07 -0.23 -0.04 7.32 7.09 8timB1 VAL 241 H 0.08 0.50 -0.28 -0.55 8.24 7.99 8timB1 VAL 241 HA -0.12 0.08 0.38 -0.75 4.13 3.72 8timB1 VAL 241 HB 0.01 0.11 0.15 -0.04 2.12 2.34 8timB1 VAL 241 HG13 -0.03 0.00 -0.07 -0.04 0.97 0.84 8timB1 VAL 241 HG23 0.01 0.02 -0.03 -0.04 0.95 0.90 8timB1 ASP 242 H 0.01 0.07 -0.21 -0.55 8.40 7.73 8timB1 ASP 242 HA -0.00 0.09 0.28 -0.75 4.63 4.24 8timB1 ASP 242 HB2 0.02 0.01 0.17 -0.04 2.71 2.87 8timB1 ASP 242 HB3 0.01 -0.02 0.03 -0.04 2.70 2.68 8timB1 ILE 243 H 0.00 0.67 -0.24 -0.55 8.25 8.13 8timB1 ILE 243 HA 0.02 -0.04 0.31 -0.75 4.18 3.72 8timB1 ILE 243 HB 0.00 0.19 -0.07 -0.04 1.89 1.97 8timB1 ILE 243 HG12 -0.03 -0.09 -0.45 -0.04 1.49 0.89 8timB1 ILE 243 HG13 0.06 0.17 -0.31 -0.04 1.21 1.08 8timB1 ILE 243 HG23 -0.20 -0.03 -0.18 -0.04 0.93 0.48 8timB1 ILE 243 HD13 -0.03 -0.07 -0.34 -0.04 0.88 0.40 8timB1 ILE 244 H -0.14 0.46 -0.37 -0.55 8.25 7.65 8timB1 ILE 244 HA 0.01 0.01 0.44 -0.75 4.18 3.88 8timB1 ILE 244 HB -0.19 0.09 0.09 -0.04 1.89 1.84 8timB1 ILE 244 HG12 -0.46 -0.05 -0.10 -0.04 1.49 0.84 8timB1 ILE 244 HG13 -0.75 0.13 -0.05 -0.04 1.21 0.49 8timB1 ILE 244 HG23 -0.09 -0.03 -0.21 -0.04 0.93 0.56 8timB1 ILE 244 HD13 -0.77 -0.03 -0.17 -0.04 0.88 -0.13 8timB1 ASN 245 H -0.01 0.46 -0.31 -0.55 8.53 8.12 8timB1 ASN 245 HA 0.02 0.10 0.61 -0.75 4.76 4.74 8timB1 ASN 245 HB2 -0.01 -0.02 0.19 -0.04 2.88 3.01 8timB1 ASN 245 HB3 -0.01 -0.18 0.09 -0.04 2.79 2.66 8timB1 ASN 245 HD21 -0.02 -0.05 -0.10 -0.04 7.03 6.82 8timB1 ASN 245 HD22 -0.01 -0.06 -0.02 -0.04 7.74 7.61 8timB1 ALA 246 H 0.11 0.27 -0.65 -0.55 8.40 7.58 8timB1 ALA 246 HA 0.05 0.05 0.48 -0.75 4.34 4.16 8timB1 ALA 246 HB3 0.20 -0.01 -0.03 -0.04 1.41 1.54 8timB1 LYS 247 H -0.22 0.15 0.01 -0.55 8.42 7.80 8timB1 LYS 247 HA -0.18 -0.00 0.25 -0.75 4.32 3.63 8timB1 LYS 247 HB2 -1.30 -0.02 0.14 -0.04 1.87 0.65 8timB1 LYS 247 HB3 -0.44 0.04 0.13 -0.04 1.79 1.48 8timB1 LYS 247 HG2 -0.52 0.13 0.04 -0.04 1.46 1.06 8timB1 LYS 247 HG3 -0.26 -0.01 -0.05 -0.04 1.46 1.11 8timB1 LYS 247 HD2 -0.23 -0.16 -0.03 -0.04 1.69 1.23 8timB1 LYS 247 HD3 -0.22 0.23 -0.30 -0.04 1.68 1.35 8timB1 LYS 247 HE2 -0.11 0.07 -0.08 -0.04 2.99 2.83 8timB1 LYS 247 HE3 -0.15 -0.02 -0.05 -0.04 2.99 2.73 8timB1 HIS 248 H 0.04 0.08 0.20 -0.55 8.41 8.19 8timB1 HIS 248 HA -0.04 0.02 0.18 -0.75 4.63 4.03 8timB1 HIS 248 HB2 -0.07 -0.03 -0.26 -0.04 3.26 2.85 8timB1 HIS 248 HB3 -0.05 0.05 0.02 -0.04 3.20 3.18 8timB1 HIS 248 HD2 -0.03 0.02 -0.01 -0.04 6.97 6.91 8timB1 HIS 248 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.67