============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 6 1.000 41.121 67.485 50.286 -99.200 -91.000 PHE 11 1.000 34.542 64.907 44.255 -99.200 -91.000 HIS 29 0.900 29.120 66.219 38.647 -99.200 -91.000 PHE 47 1.000 36.024 57.992 54.372 -99.200 -91.000 TYR 48 0.840 43.505 64.402 49.747 -99.200 -91.000 PHE 65 1.000 37.585 70.355 60.305 -99.200 -91.000 PHE 69 1.000 30.292 69.291 51.897 -99.200 -91.000 PHE 71 1.000 24.261 68.414 49.884 -99.200 -91.000 TYR 83 0.840 17.595 55.009 55.741 -99.200 -91.000 PHE 87 1.000 33.676 66.959 56.141 -99.200 -91.000 TYR 102 0.840 22.567 52.150 63.097 -99.200 -91.000 PHE 106 1.000 27.915 57.865 63.651 -99.200 -91.000 TYR 111 0.840 30.072 59.363 73.540 -99.200 -91.000 HIS 116 0.900 38.383 56.552 68.875 -99.200 -91.000 PHE 122 1.000 24.821 68.448 54.810 -99.200 -91.000 PHE 146 1.000 18.653 68.407 53.922 -99.200 -91.000 HIS 148 0.900 10.214 74.287 48.330 -99.200 -91.000 TYR 160 0.840 37.033 71.966 65.664 -99.200 -91.000 TYR 173 0.840 19.297 72.803 48.657 -99.200 -91.000 HIS 181 0.900 21.352 79.268 60.985 -99.200 -91.000 TRP 195 1.040 48.244 61.733 62.418 -99.200 -91.000 TRP6 195 1.020 49.165 62.867 60.549 -99.200 -91.000 PHE 200 1.000 32.110 64.799 51.032 -99.200 -91.000 HIS 214 0.900 22.246 59.678 49.219 -99.200 -91.000 TRP 219 1.040 35.667 67.915 50.147 -99.200 -91.000 TRP6 219 1.020 36.711 65.803 50.323 -99.200 -91.000 PHE 221 1.000 39.982 69.170 55.482 -99.200 -91.000 PHE 225 1.000 48.111 70.694 63.759 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1avbB1 SER 1 HA -0.44 -0.07 0.12 -0.75 4.49 3.35 1avbB1 SER 1 HB2 -1.45 -0.03 -0.05 -0.04 3.95 2.38 1avbB1 SER 1 HB3 -0.98 -0.04 -0.02 -0.04 3.93 2.86 1avbB1 ASN 2 H -0.37 0.19 0.06 -0.55 8.53 7.87 1avbB1 ASN 2 HA 0.04 0.16 0.84 -0.75 4.76 5.04 1avbB1 ASN 2 HB2 -0.02 -0.10 0.07 -0.04 2.88 2.80 1avbB1 ASN 2 HB3 0.18 0.07 -0.02 -0.04 2.79 2.98 1avbB1 ASN 2 HD21 0.25 0.01 -0.14 -0.04 7.03 7.12 1avbB1 ASN 2 HD22 0.14 -0.13 -0.29 -0.04 7.74 7.41 1avbB1 ASP 3 H 0.10 0.20 0.21 -0.55 8.40 8.36 1avbB1 ASP 3 HA 0.19 0.16 0.87 -0.75 4.63 5.10 1avbB1 ASP 3 HB2 0.09 -0.03 0.06 -0.04 2.71 2.79 1avbB1 ASP 3 HB3 0.09 0.18 0.25 -0.04 2.70 3.18 1avbB1 ALA 4 H 0.13 0.48 0.35 -0.55 8.40 8.80 1avbB1 ALA 4 HA 0.13 0.10 0.75 -0.75 4.34 4.56 1avbB1 ALA 4 HB3 0.23 0.03 -0.08 -0.04 1.41 1.54 1avbB1 SER 5 H 0.11 0.31 0.29 -0.55 8.46 8.63 1avbB1 SER 5 HA -0.07 0.22 0.71 -0.75 4.49 4.59 1avbB1 SER 5 HB2 -0.12 0.14 0.33 -0.04 3.95 4.26 1avbB1 SER 5 HB3 -0.04 -0.04 0.02 -0.04 3.93 3.83 1avbB1 PHE 6 H -0.49 0.59 0.43 -0.55 8.34 8.32 1avbB1 PHE 6 HA -0.13 0.09 0.58 -0.75 4.62 4.41 1avbB1 PHE 6 HB2 -0.34 -0.00 0.08 -0.04 3.15 2.85 1avbB1 PHE 6 HB3 -0.41 0.13 0.03 -0.04 3.06 2.78 1avbB1 PHE 6 HD2 -0.71 0.03 -0.28 -0.04 7.28 6.28 1avbB1 PHE 6 HE2 -1.77 0.03 -0.14 -0.04 7.38 5.46 1avbB1 PHE 6 HZ -1.21 0.02 -0.08 -0.04 7.32 6.01 1avbB1 ASN 7 H 0.04 0.26 0.15 -0.55 8.53 8.43 1avbB1 ASN 7 HA -0.08 0.16 1.01 -0.75 4.76 5.10 1avbB1 ASN 7 HB2 -0.05 0.03 0.00 -0.04 2.88 2.82 1avbB1 ASN 7 HB3 -0.01 -0.01 0.18 -0.04 2.79 2.91 1avbB1 ASN 7 HD21 0.00 0.01 -0.08 -0.04 7.03 6.93 1avbB1 ASN 7 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.69 1avbB1 VAL 8 H -0.01 0.96 0.29 -0.55 8.24 8.93 1avbB1 VAL 8 HA -0.06 0.12 0.88 -0.75 4.13 4.32 1avbB1 VAL 8 HB -0.14 -0.01 0.26 -0.04 2.12 2.19 1avbB1 VAL 8 HG13 -0.80 0.02 -0.30 -0.04 0.97 -0.15 1avbB1 VAL 8 HG23 0.00 0.00 -0.07 -0.04 0.95 0.84 1avbB1 GLU 9 H -0.02 0.23 0.07 -0.55 8.60 8.34 1avbB1 GLU 9 HA 0.02 0.06 0.61 -0.75 4.29 4.23 1avbB1 GLU 9 HB2 0.01 0.00 0.12 -0.04 2.09 2.18 1avbB1 GLU 9 HB3 0.03 0.05 -0.01 -0.04 1.99 2.01 1avbB1 GLU 9 HG2 0.03 0.01 0.03 -0.04 2.34 2.36 1avbB1 GLU 9 HG3 0.03 -0.00 0.05 -0.04 2.34 2.38 1avbB1 THR 10 H -0.02 0.14 0.02 -0.55 8.28 7.86 1avbB1 THR 10 HA 0.13 0.32 0.71 -0.75 4.39 4.81 1avbB1 THR 10 HB 0.10 0.07 0.09 -0.04 4.32 4.55 1avbB1 THR 10 HG23 0.09 -0.00 -0.08 -0.04 1.22 1.18 1avbB1 PHE 11 H 0.40 0.69 0.15 -0.55 8.34 9.02 1avbB1 PHE 11 HA 0.14 0.03 0.51 -0.75 4.62 4.54 1avbB1 PHE 11 HB2 0.12 -0.01 -0.42 -0.04 3.15 2.80 1avbB1 PHE 11 HB3 0.11 -0.05 -0.27 -0.04 3.06 2.81 1avbB1 PHE 11 HD2 0.18 0.15 -0.07 -0.04 7.28 7.50 1avbB1 PHE 11 HE2 0.34 -0.04 -0.42 -0.04 7.38 7.22 1avbB1 PHE 11 HZ 0.23 -0.00 -0.25 -0.04 7.32 7.26 1avbB1 ASN 12 H 0.24 0.29 0.12 -0.55 8.53 8.63 1avbB1 ASN 12 HA 0.11 0.16 0.69 -0.75 4.76 4.98 1avbB1 ASN 12 HB2 0.08 0.16 -0.16 -0.04 2.88 2.92 1avbB1 ASN 12 HB3 0.08 -0.06 0.06 -0.04 2.79 2.83 1avbB1 ASN 12 HD21 0.04 0.00 0.03 -0.04 7.03 7.06 1avbB1 ASN 12 HD22 0.05 0.10 0.01 -0.04 7.74 7.86 1avbB1 LYS 13 H 0.07 0.21 0.09 -0.55 8.42 8.24 1avbB1 LYS 13 HA 0.09 0.10 0.35 -0.75 4.32 4.11 1avbB1 LYS 13 HB2 0.04 0.08 0.09 -0.04 1.87 2.04 1avbB1 LYS 13 HB3 0.05 -0.03 0.08 -0.04 1.79 1.85 1avbB1 LYS 13 HG2 0.03 -0.07 0.08 -0.04 1.46 1.46 1avbB1 LYS 13 HG3 0.03 0.07 -0.14 -0.04 1.46 1.37 1avbB1 LYS 13 HD2 0.02 0.03 0.02 -0.04 1.69 1.72 1avbB1 LYS 13 HD3 0.02 -0.00 0.04 -0.04 1.68 1.70 1avbB1 LYS 13 HE2 0.01 0.04 -0.01 -0.04 2.99 2.98 1avbB1 LYS 13 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1avbB1 THR 14 H 0.05 0.00 -0.36 -0.55 8.28 7.42 1avbB1 THR 14 HA 0.01 0.09 0.24 -0.75 4.39 3.98 1avbB1 THR 14 HB 0.02 -0.01 0.03 -0.04 4.32 4.32 1avbB1 THR 14 HG23 0.00 0.01 -0.03 -0.04 1.22 1.17 1avbB1 ASN 15 H 0.04 0.16 -0.21 -0.55 8.53 7.99 1avbB1 ASN 15 HA -0.08 0.28 0.99 -0.75 4.76 5.19 1avbB1 ASN 15 HB2 -0.15 -0.05 0.23 -0.04 2.88 2.86 1avbB1 ASN 15 HB3 -0.02 -0.00 0.02 -0.04 2.79 2.75 1avbB1 ASN 15 HD21 0.08 -0.01 0.02 -0.04 7.03 7.08 1avbB1 ASN 15 HD22 0.13 0.00 0.05 -0.04 7.74 7.88 1avbB1 LEU 16 H 0.03 0.55 -0.24 -0.55 8.37 8.16 1avbB1 LEU 16 HA 0.07 0.25 1.08 -0.75 4.35 5.00 1avbB1 LEU 16 HB2 0.10 -0.02 -0.09 -0.04 1.64 1.59 1avbB1 LEU 16 HB3 0.13 0.01 -0.09 -0.04 1.64 1.64 1avbB1 LEU 16 HG 0.19 -0.03 -0.27 -0.04 1.64 1.50 1avbB1 LEU 16 HD13 0.33 -0.05 -0.24 -0.04 0.93 0.92 1avbB1 LEU 16 HD23 0.39 0.02 -0.22 -0.04 0.89 1.05 1avbB1 ILE 17 H 0.11 0.63 0.23 -0.55 8.25 8.67 1avbB1 ILE 17 HA 0.04 0.15 0.80 -0.75 4.18 4.42 1avbB1 ILE 17 HB 0.22 -0.10 0.12 -0.04 1.89 2.08 1avbB1 ILE 17 HG12 0.01 0.03 -0.05 -0.04 1.49 1.43 1avbB1 ILE 17 HG13 0.02 -0.05 -0.30 -0.04 1.21 0.84 1avbB1 ILE 17 HG23 0.09 0.01 -0.14 -0.04 0.93 0.84 1avbB1 ILE 17 HD13 0.01 0.02 -0.10 -0.04 0.88 0.78 1avbB1 LEU 18 H 0.03 0.21 0.08 -0.55 8.37 8.14 1avbB1 LEU 18 HA -0.02 0.21 1.03 -0.75 4.35 4.82 1avbB1 LEU 18 HB2 0.00 -0.03 0.09 -0.04 1.64 1.66 1avbB1 LEU 18 HB3 -0.01 0.19 -0.05 -0.04 1.64 1.73 1avbB1 LEU 18 HG 0.02 -0.01 -0.23 -0.04 1.64 1.38 1avbB1 LEU 18 HD13 0.01 0.01 -0.12 -0.04 0.93 0.79 1avbB1 LEU 18 HD23 -0.02 -0.01 -0.23 -0.04 0.89 0.60 1avbB1 GLN 19 H -0.03 0.70 0.40 -0.55 8.47 8.99 1avbB1 GLN 19 HA 0.01 0.18 0.92 -0.75 4.36 4.71 1avbB1 GLN 19 HB2 0.04 -0.06 0.00 -0.04 2.15 2.08 1avbB1 GLN 19 HB3 0.02 -0.02 0.07 -0.04 2.02 2.05 1avbB1 GLN 19 HG2 0.05 0.08 -0.18 -0.04 2.40 2.30 1avbB1 GLN 19 HG3 0.11 -0.05 -0.63 -0.04 2.39 1.77 1avbB1 GLN 19 HE21 0.01 0.48 0.02 -0.04 6.97 7.45 1avbB1 GLN 19 HE22 0.04 -0.07 -0.10 -0.04 7.69 7.52 1avbB1 GLY 20 H -0.01 0.14 0.20 -0.55 8.43 8.22 1avbB1 GLY 20 HA2 -0.01 0.02 0.44 -0.51 4.01 3.95 1avbB1 GLY 20 HA3 -0.02 0.12 0.67 -0.51 4.01 4.27 1avbB1 ASP 21 H -0.02 0.72 0.60 -0.55 8.40 9.15 1avbB1 ASP 21 HA -0.01 0.12 0.58 -0.75 4.63 4.57 1avbB1 ASP 21 HB2 -0.01 0.02 0.03 -0.04 2.71 2.71 1avbB1 ASP 21 HB3 -0.01 -0.09 0.09 -0.04 2.70 2.65 1avbB1 ALA 22 H -0.04 0.21 -0.17 -0.55 8.40 7.86 1avbB1 ALA 22 HA -0.06 0.30 0.49 -0.75 4.34 4.32 1avbB1 ALA 22 HB3 -0.09 -0.07 0.05 -0.04 1.41 1.26 1avbB1 THR 23 H -0.06 0.55 0.31 -0.55 8.28 8.54 1avbB1 THR 23 HA -0.02 0.14 0.65 -0.75 4.39 4.41 1avbB1 THR 23 HB -0.01 -0.05 0.06 -0.04 4.32 4.29 1avbB1 THR 23 HG23 -0.01 0.08 -0.28 -0.04 1.22 0.97 1avbB1 VAL 24 H 0.00 0.23 0.13 -0.55 8.24 8.05 1avbB1 VAL 24 HA -0.01 0.24 0.95 -0.75 4.13 4.56 1avbB1 VAL 24 HB 0.05 -0.06 0.06 -0.04 2.12 2.13 1avbB1 VAL 24 HG13 0.13 0.06 -0.35 -0.04 0.97 0.76 1avbB1 VAL 24 HG23 0.06 -0.02 -0.34 -0.04 0.95 0.61 1avbB1 SER 25 H 0.03 0.59 0.24 -0.55 8.46 8.78 1avbB1 SER 25 HA 0.00 0.15 0.53 -0.75 4.49 4.42 1avbB1 SER 25 HB2 -0.02 -0.04 0.15 -0.04 3.95 3.99 1avbB1 SER 25 HB3 0.01 0.11 0.07 -0.04 3.93 4.07 1avbB1 SER 26 H -0.01 0.17 0.18 -0.55 8.46 8.25 1avbB1 SER 26 HA 0.00 0.15 0.47 -0.75 4.49 4.36 1avbB1 SER 26 HB2 -0.01 0.05 0.09 -0.04 3.95 4.05 1avbB1 SER 26 HB3 -0.00 0.03 0.14 -0.04 3.93 4.05 1avbB1 GLU 27 H -0.07 -0.03 -0.27 -0.55 8.60 7.68 1avbB1 GLU 27 HA -0.08 0.18 0.59 -0.75 4.29 4.23 1avbB1 GLU 27 HB2 -0.35 -0.08 -0.04 -0.04 2.09 1.58 1avbB1 GLU 27 HB3 -0.38 0.08 0.08 -0.04 1.99 1.72 1avbB1 GLU 27 HG2 -0.12 0.04 -0.01 -0.04 2.34 2.21 1avbB1 GLU 27 HG3 -0.08 0.06 -0.02 -0.04 2.34 2.26 1avbB1 GLY 28 H -0.00 0.39 -0.59 -0.55 8.43 7.68 1avbB1 GLY 28 HA2 0.14 0.22 0.25 -0.51 4.01 4.11 1avbB1 GLY 28 HA3 0.12 0.08 0.39 -0.51 4.01 4.09 1avbB1 HIS 29 H 0.09 -0.06 -0.03 -0.55 8.41 7.87 1avbB1 HIS 29 HA 0.19 0.33 0.98 -0.75 4.63 5.37 1avbB1 HIS 29 HB2 0.02 -0.16 -0.04 -0.04 3.26 3.03 1avbB1 HIS 29 HB3 -0.00 0.07 -0.09 -0.04 3.20 3.12 1avbB1 HIS 29 HD2 0.16 0.28 -0.33 -0.04 6.97 7.03 1avbB1 HIS 29 HE1 0.04 -0.02 -0.06 -0.04 7.75 7.66 1avbB1 LEU 30 H -0.36 0.73 0.29 -0.55 8.37 8.48 1avbB1 LEU 30 HA -0.27 0.16 0.76 -0.75 4.35 4.24 1avbB1 LEU 30 HB2 -1.65 0.00 0.01 -0.04 1.64 -0.04 1avbB1 LEU 30 HB3 -0.88 -0.07 0.25 -0.04 1.64 0.90 1avbB1 LEU 30 HG -0.37 -0.04 -0.30 -0.04 1.64 0.90 1avbB1 LEU 30 HD13 -0.22 0.05 -0.18 -0.04 0.93 0.54 1avbB1 LEU 30 HD23 -0.49 -0.00 -0.11 -0.04 0.89 0.24 1avbB1 LEU 31 H -0.10 0.77 0.30 -0.55 8.37 8.79 1avbB1 LEU 31 HA -0.07 0.08 0.82 -0.75 4.35 4.43 1avbB1 LEU 31 HB2 -0.03 0.00 0.13 -0.04 1.64 1.70 1avbB1 LEU 31 HB3 -0.02 0.07 -0.01 -0.04 1.64 1.64 1avbB1 LEU 31 HG -0.01 0.01 -0.12 -0.04 1.64 1.47 1avbB1 LEU 31 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 1avbB1 LEU 31 HD23 0.02 -0.03 -0.36 -0.04 0.89 0.48 1avbB1 LEU 32 H -0.09 0.62 0.20 -0.55 8.37 8.54 1avbB1 LEU 32 HA -0.11 0.02 0.32 -0.75 4.35 3.83 1avbB1 LEU 32 HB2 -0.08 0.06 0.09 -0.04 1.64 1.66 1avbB1 LEU 32 HB3 -0.13 0.02 -0.11 -0.04 1.64 1.38 1avbB1 LEU 32 HG -0.24 -0.00 -0.13 -0.04 1.64 1.22 1avbB1 LEU 32 HD13 -0.21 -0.02 -0.23 -0.04 0.93 0.43 1avbB1 LEU 32 HD23 -0.19 0.02 -0.30 -0.04 0.89 0.37 1avbB1 THR 33 H 0.03 0.03 -0.09 -0.55 8.28 7.70 1avbB1 THR 33 HA 0.00 0.19 0.68 -0.75 4.39 4.51 1avbB1 THR 33 HB 0.08 0.01 -0.01 -0.04 4.32 4.36 1avbB1 THR 33 HG23 -0.01 -0.04 -0.47 -0.04 1.22 0.66 1avbB1 ASN 34 H 0.02 0.08 0.06 -0.55 8.53 8.14 1avbB1 ASN 34 HA 0.00 0.05 0.35 -0.75 4.76 4.41 1avbB1 ASN 34 HB2 0.02 -0.04 0.07 -0.04 2.88 2.88 1avbB1 ASN 34 HB3 0.01 0.14 -0.12 -0.04 2.79 2.78 1avbB1 ASN 34 HD21 0.00 -0.06 0.07 -0.04 7.03 7.01 1avbB1 ASN 34 HD22 0.01 0.59 0.16 -0.04 7.74 8.46 1avbB1 VAL 35 H 0.00 0.12 0.16 -0.55 8.24 7.98 1avbB1 VAL 35 HA -0.00 0.18 0.75 -0.75 4.13 4.31 1avbB1 VAL 35 HB -0.00 -0.01 0.09 -0.04 2.12 2.16 1avbB1 VAL 35 HG13 -0.00 0.03 -0.08 -0.04 0.97 0.88 1avbB1 VAL 35 HG23 -0.00 -0.01 -0.07 -0.04 0.95 0.83 1avbB1 LYS 36 H 0.00 0.17 -0.05 -0.55 8.42 7.99 1avbB1 LYS 36 HA 0.00 0.18 0.67 -0.75 4.32 4.41 1avbB1 LYS 36 HB2 0.00 -0.02 0.04 -0.04 1.87 1.85 1avbB1 LYS 36 HB3 -0.00 0.07 -0.17 -0.04 1.79 1.65 1avbB1 LYS 36 HG2 -0.00 -0.13 -0.03 -0.04 1.46 1.26 1avbB1 LYS 36 HG3 0.00 0.02 -0.20 -0.04 1.46 1.24 1avbB1 LYS 36 HD2 -0.00 0.02 -0.06 -0.04 1.69 1.60 1avbB1 LYS 36 HD3 -0.00 0.02 -0.08 -0.04 1.68 1.58 1avbB1 LYS 36 HE2 -0.00 -0.04 -0.05 -0.04 2.99 2.86 1avbB1 LYS 36 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 1avbB1 GLY 37 H 0.00 0.13 0.08 -0.55 8.43 8.09 1avbB1 GLY 37 HA2 0.00 0.03 0.30 -0.51 4.01 3.84 1avbB1 GLY 37 HA3 0.00 0.06 0.40 -0.51 4.01 3.97 1avbB1 ASN 38 H 0.01 0.16 0.15 -0.55 8.53 8.30 1avbB1 ASN 38 HA 0.01 0.03 0.60 -0.75 4.76 4.64 1avbB1 ASN 38 HB2 0.01 -0.01 0.11 -0.04 2.88 2.95 1avbB1 ASN 38 HB3 0.01 0.05 0.19 -0.04 2.79 3.01 1avbB1 ASN 38 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 1avbB1 ASN 38 HD22 0.01 0.00 0.01 -0.04 7.74 7.72 1avbB1 GLU 39 H 0.01 0.17 0.14 -0.55 8.60 8.38 1avbB1 GLU 39 HA 0.02 0.16 0.70 -0.75 4.29 4.42 1avbB1 GLU 39 HB2 0.01 -0.04 -0.04 -0.04 2.09 1.98 1avbB1 GLU 39 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 1avbB1 GLU 39 HG2 0.01 0.05 -0.47 -0.04 2.34 1.89 1avbB1 GLU 39 HG3 0.01 0.09 -0.43 -0.04 2.34 1.97 1avbB1 GLU 40 H 0.02 -0.02 -0.14 -0.55 8.60 7.92 1avbB1 GLU 40 HA 0.04 0.35 0.40 -0.75 4.29 4.33 1avbB1 GLU 40 HB2 0.02 -0.03 0.03 -0.04 2.09 2.08 1avbB1 GLU 40 HB3 0.04 0.15 -0.14 -0.04 1.99 1.99 1avbB1 GLU 40 HG2 0.02 -0.01 -0.55 -0.04 2.34 1.77 1avbB1 GLU 40 HG3 0.02 -0.09 -0.10 -0.04 2.34 2.13 1avbB1 ASP 41 H 0.09 0.57 0.01 -0.55 8.40 8.52 1avbB1 ASP 41 HA 0.10 0.08 0.31 -0.75 4.63 4.36 1avbB1 ASP 41 HB2 0.04 0.16 -0.26 -0.04 2.71 2.62 1avbB1 ASP 41 HB3 0.03 -0.04 0.20 -0.04 2.70 2.85 1avbB1 SER 42 H 0.06 0.38 -0.37 -0.55 8.46 7.98 1avbB1 SER 42 HA 0.02 0.09 0.47 -0.75 4.49 4.31 1avbB1 SER 42 HB2 0.03 0.11 0.09 -0.04 3.95 4.14 1avbB1 SER 42 HB3 0.05 0.01 0.17 -0.04 3.93 4.13 1avbB1 MET 43 H -0.00 0.24 0.32 -0.55 8.47 8.47 1avbB1 MET 43 HA -0.03 0.31 0.94 -0.75 4.52 4.99 1avbB1 MET 43 HB2 -0.01 -0.04 -0.15 -0.04 2.15 1.91 1avbB1 MET 43 HB3 -0.02 -0.02 0.09 -0.04 2.03 2.04 1avbB1 MET 43 HG2 -0.05 0.18 -0.02 -0.04 2.63 2.70 1avbB1 MET 43 HG3 -0.03 -0.09 -0.17 -0.04 2.56 2.23 1avbB1 MET 43 HE3 -0.02 0.01 -0.08 -0.04 2.10 1.96 1avbB1 GLY 44 H -0.08 0.49 0.35 -0.55 8.43 8.65 1avbB1 GLY 44 HA2 -0.05 0.09 0.91 -0.51 4.01 4.45 1avbB1 GLY 44 HA3 -0.06 0.32 0.55 -0.51 4.01 4.30 1avbB1 ARG 45 H -0.08 0.62 0.41 -0.55 8.46 8.86 1avbB1 ARG 45 HA -0.24 0.22 0.96 -0.75 4.34 4.53 1avbB1 ARG 45 HB2 -0.01 -0.05 -0.06 -0.04 1.90 1.74 1avbB1 ARG 45 HB3 -0.27 0.12 0.08 -0.04 1.80 1.68 1avbB1 ARG 45 HG2 -0.08 0.06 -0.35 -0.04 1.67 1.26 1avbB1 ARG 45 HG3 -0.02 -0.10 -0.27 -0.04 1.67 1.25 1avbB1 ARG 45 HD2 0.05 0.01 -0.18 -0.04 3.22 3.06 1avbB1 ARG 45 HD3 -0.00 0.06 -0.09 -0.04 3.22 3.15 1avbB1 ALA 46 H -0.71 0.61 0.31 -0.55 8.40 8.07 1avbB1 ALA 46 HA -0.19 0.45 0.89 -0.75 4.34 4.73 1avbB1 ALA 46 HB3 -0.12 -0.03 -0.10 -0.04 1.41 1.12 1avbB1 PHE 47 H 0.05 0.48 0.31 -0.55 8.34 8.62 1avbB1 PHE 47 HA 0.11 0.21 1.04 -0.75 4.62 5.23 1avbB1 PHE 47 HB2 0.00 -0.02 -0.05 -0.04 3.15 3.04 1avbB1 PHE 47 HB3 0.02 0.05 -0.03 -0.04 3.06 3.06 1avbB1 PHE 47 HD2 -0.08 -0.00 -0.54 -0.04 7.28 6.62 1avbB1 PHE 47 HE2 -0.14 0.01 -0.32 -0.04 7.38 6.89 1avbB1 PHE 47 HZ -0.13 0.02 -0.27 -0.04 7.32 6.90 1avbB1 TYR 48 H 0.48 0.47 0.31 -0.55 8.29 9.00 1avbB1 TYR 48 HA -0.04 0.12 0.63 -0.75 4.56 4.51 1avbB1 TYR 48 HB2 -0.44 -0.02 0.15 -0.04 3.06 2.70 1avbB1 TYR 48 HB3 -0.12 0.05 0.18 -0.04 2.98 3.04 1avbB1 TYR 48 HD2 -0.36 0.14 0.05 -0.04 7.15 6.93 1avbB1 TYR 48 HE2 -0.18 0.00 0.01 -0.04 6.85 6.64 1avbB1 SER 49 H -0.47 0.59 0.27 -0.55 8.46 8.29 1avbB1 SER 49 HA -0.10 0.06 0.25 -0.75 4.49 3.95 1avbB1 SER 49 HB2 -0.15 -0.02 0.01 -0.04 3.95 3.74 1avbB1 SER 49 HB3 -0.13 0.02 -0.26 -0.04 3.93 3.52 1avbB1 ALA 50 H -0.78 0.01 -0.33 -0.55 8.40 6.76 1avbB1 ALA 50 HA -0.08 0.23 1.01 -0.75 4.34 4.75 1avbB1 ALA 50 HB3 0.02 -0.01 0.03 -0.04 1.41 1.41 1avbB1 PRO 51 HA 0.14 0.16 0.50 -0.51 4.44 4.73 1avbB1 PRO 51 HB2 0.25 -0.04 -0.06 -0.04 2.28 2.39 1avbB1 PRO 51 HB3 0.19 -0.02 -0.04 -0.04 2.02 2.11 1avbB1 PRO 51 HG2 -0.10 0.00 0.03 -0.04 2.03 1.93 1avbB1 PRO 51 HG3 -0.02 0.04 -0.01 -0.04 2.03 2.00 1avbB1 PRO 51 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 1avbB1 PRO 51 HD3 -0.04 0.31 0.29 -0.04 3.65 4.17 1avbB1 ILE 52 H 0.20 0.77 0.36 -0.55 8.25 9.04 1avbB1 ILE 52 HA 0.22 0.14 0.82 -0.75 4.18 4.61 1avbB1 ILE 52 HB 0.03 -0.04 0.03 -0.04 1.89 1.87 1avbB1 ILE 52 HG12 0.08 0.07 -0.06 -0.04 1.49 1.53 1avbB1 ILE 52 HG13 -0.24 -0.07 -0.07 -0.04 1.21 0.79 1avbB1 ILE 52 HG23 0.18 0.02 -0.17 -0.04 0.93 0.92 1avbB1 ILE 52 HD13 0.24 0.03 -0.19 -0.04 0.88 0.92 1avbB1 GLN 53 H -0.22 0.18 0.08 -0.55 8.47 7.96 1avbB1 GLN 53 HA -1.22 0.10 0.74 -0.75 4.36 3.22 1avbB1 GLN 53 HB2 -2.20 -0.00 0.05 -0.04 2.15 -0.04 1avbB1 GLN 53 HB3 -0.34 0.08 0.13 -0.04 2.02 1.85 1avbB1 GLN 53 HG2 -0.24 -0.03 -0.37 -0.04 2.40 1.71 1avbB1 GLN 53 HG3 -1.54 0.05 -0.04 -0.04 2.39 0.81 1avbB1 GLN 53 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 1avbB1 GLN 53 HE22 -0.09 0.07 -0.00 -0.04 7.69 7.63 1avbB1 ILE 54 H -0.29 0.79 0.45 -0.55 8.25 8.65 1avbB1 ILE 54 HA -0.10 0.11 0.87 -0.75 4.18 4.30 1avbB1 ILE 54 HB -0.05 0.23 0.01 -0.04 1.89 2.04 1avbB1 ILE 54 HG12 -0.05 0.06 -0.28 -0.04 1.49 1.18 1avbB1 ILE 54 HG13 -0.02 -0.00 -0.18 -0.04 1.21 0.96 1avbB1 ILE 54 HG23 0.00 -0.03 -0.20 -0.04 0.93 0.67 1avbB1 ILE 54 HD13 0.01 0.00 -0.18 -0.04 0.88 0.67 1avbB1 ASN 55 H -0.10 0.47 0.30 -0.55 8.53 8.65 1avbB1 ASN 55 HA 0.12 0.20 1.05 -0.75 4.76 5.37 1avbB1 ASN 55 HB2 0.03 0.04 -0.11 -0.04 2.88 2.79 1avbB1 ASN 55 HB3 0.02 -0.07 0.18 -0.04 2.79 2.88 1avbB1 ASN 55 HD21 0.04 -0.01 -0.08 -0.04 7.03 6.95 1avbB1 ASN 55 HD22 0.04 0.06 -0.02 -0.04 7.74 7.77 1avbB1 ASP 56 H 0.26 0.54 0.15 -0.55 8.40 8.80 1avbB1 ASP 56 HA -0.02 0.13 0.89 -0.75 4.63 4.88 1avbB1 ASP 56 HB2 -0.45 0.03 0.00 -0.04 2.71 2.26 1avbB1 ASP 56 HB3 -0.07 0.05 0.17 -0.04 2.70 2.82 1avbB1 ARG 57 H 0.05 0.25 0.05 -0.55 8.46 8.25 1avbB1 ARG 57 HA 0.04 0.10 0.41 -0.75 4.34 4.13 1avbB1 ARG 57 HB2 0.04 -0.03 0.14 -0.04 1.90 2.02 1avbB1 ARG 57 HB3 0.04 0.05 0.02 -0.04 1.80 1.87 1avbB1 ARG 57 HG2 0.05 0.00 0.02 -0.04 1.67 1.70 1avbB1 ARG 57 HG3 0.05 0.02 0.05 -0.04 1.67 1.76 1avbB1 ARG 57 HD2 0.04 0.01 0.02 -0.04 3.22 3.24 1avbB1 ARG 57 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 1avbB1 THR 58 H 0.02 0.08 -0.12 -0.55 8.28 7.70 1avbB1 THR 58 HA 0.01 0.09 0.28 -0.75 4.39 4.02 1avbB1 THR 58 HB 0.00 0.05 0.06 -0.04 4.32 4.39 1avbB1 THR 58 HG23 0.02 -0.01 0.04 -0.04 1.22 1.23 1avbB1 ILE 59 H 0.00 0.16 -0.35 -0.55 8.25 7.51 1avbB1 ILE 59 HA 0.01 0.25 0.93 -0.75 4.18 4.61 1avbB1 ILE 59 HB -0.00 -0.02 0.02 -0.04 1.89 1.84 1avbB1 ILE 59 HG12 -0.01 0.08 -0.13 -0.04 1.49 1.38 1avbB1 ILE 59 HG13 -0.04 -0.09 -0.20 -0.04 1.21 0.84 1avbB1 ILE 59 HG23 0.02 0.00 0.01 -0.04 0.93 0.93 1avbB1 ILE 59 HD13 -0.04 0.01 -0.04 -0.04 0.88 0.76 1avbB1 ASP 60 H 0.03 0.31 -0.11 -0.55 8.40 8.09 1avbB1 ASP 60 HA 0.04 -0.01 0.31 -0.75 4.63 4.22 1avbB1 ASP 60 HB2 0.03 0.00 -0.10 -0.04 2.71 2.60 1avbB1 ASP 60 HB3 0.03 0.19 0.05 -0.04 2.70 2.93 1avbB1 ASN 61 H 0.09 0.22 -0.13 -0.55 8.53 8.16 1avbB1 ASN 61 HA 0.09 0.17 0.82 -0.75 4.76 5.08 1avbB1 ASN 61 HB2 0.09 0.13 -0.20 -0.04 2.88 2.85 1avbB1 ASN 61 HB3 0.20 -0.11 -0.04 -0.04 2.79 2.80 1avbB1 ASN 61 HD21 0.15 0.07 -0.05 -0.04 7.03 7.16 1avbB1 ASN 61 HD22 0.14 -0.05 -0.08 -0.04 7.74 7.70 1avbB1 LEU 62 H 0.07 0.23 0.18 -0.55 8.37 8.31 1avbB1 LEU 62 HA 0.05 0.21 1.02 -0.75 4.35 4.87 1avbB1 LEU 62 HB2 0.06 -0.03 -0.05 -0.04 1.64 1.58 1avbB1 LEU 62 HB3 0.03 -0.05 0.01 -0.04 1.64 1.59 1avbB1 LEU 62 HG 0.05 0.18 0.14 -0.04 1.64 1.96 1avbB1 LEU 62 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 1avbB1 LEU 62 HD23 0.18 -0.06 0.01 -0.04 0.89 0.98 1avbB1 ALA 63 H -0.39 0.50 0.26 -0.55 8.40 8.22 1avbB1 ALA 63 HA -0.57 0.12 0.77 -0.75 4.34 3.90 1avbB1 ALA 63 HB3 -1.04 -0.01 0.04 -0.04 1.41 0.36 1avbB1 SER 64 H -0.14 0.51 0.45 -0.55 8.46 8.73 1avbB1 SER 64 HA 0.03 0.11 0.97 -0.75 4.49 4.85 1avbB1 SER 64 HB2 -0.09 0.02 0.24 -0.04 3.95 4.08 1avbB1 SER 64 HB3 -0.14 0.16 0.34 -0.04 3.93 4.25 1avbB1 PHE 65 H -0.23 0.38 0.43 -0.55 8.34 8.37 1avbB1 PHE 65 HA -0.22 0.25 0.85 -0.75 4.62 4.74 1avbB1 PHE 65 HB2 -0.64 0.07 0.17 -0.04 3.15 2.71 1avbB1 PHE 65 HB3 -0.11 0.02 -0.06 -0.04 3.06 2.87 1avbB1 PHE 65 HD2 -0.00 0.04 -0.31 -0.04 7.28 6.97 1avbB1 PHE 65 HE2 0.07 -0.00 -0.17 -0.04 7.38 7.23 1avbB1 PHE 65 HZ 0.18 -0.00 -0.16 -0.04 7.32 7.29 1avbB1 SER 66 H -0.24 0.67 0.47 -0.55 8.46 8.82 1avbB1 SER 66 HA -0.04 0.27 1.03 -0.75 4.49 4.99 1avbB1 SER 66 HB2 -0.10 -0.00 -0.01 -0.04 3.95 3.80 1avbB1 SER 66 HB3 -0.13 -0.02 0.12 -0.04 3.93 3.86 1avbB1 THR 67 H 0.05 0.71 0.41 -0.55 8.28 8.90 1avbB1 THR 67 HA 0.06 0.21 0.86 -0.75 4.39 4.77 1avbB1 THR 67 HB 0.38 -0.03 -0.02 -0.04 4.32 4.61 1avbB1 THR 67 HG23 -0.17 -0.02 -0.03 -0.04 1.22 0.97 1avbB1 ASN 68 H 0.20 0.51 0.40 -0.55 8.53 9.10 1avbB1 ASN 68 HA -0.01 0.38 1.17 -0.75 4.76 5.55 1avbB1 ASN 68 HB2 0.08 -0.09 0.14 -0.04 2.88 2.97 1avbB1 ASN 68 HB3 0.02 0.04 0.12 -0.04 2.79 2.94 1avbB1 ASN 68 HD21 -0.02 -0.00 -0.07 -0.04 7.03 6.90 1avbB1 ASN 68 HD22 -0.00 -0.02 -0.03 -0.04 7.74 7.64 1avbB1 PHE 69 H -0.22 0.57 0.42 -0.55 8.34 8.56 1avbB1 PHE 69 HA 0.25 0.13 0.60 -0.75 4.62 4.85 1avbB1 PHE 69 HB2 0.19 0.09 0.27 -0.04 3.15 3.67 1avbB1 PHE 69 HB3 0.54 0.03 0.13 -0.04 3.06 3.71 1avbB1 PHE 69 HD2 0.21 0.02 -0.38 -0.04 7.28 7.09 1avbB1 PHE 69 HE2 -0.03 -0.01 -0.16 -0.04 7.38 7.13 1avbB1 PHE 69 HZ 0.53 -0.01 -0.12 -0.04 7.32 7.68 1avbB1 THR 70 H 0.28 0.39 0.43 -0.55 8.28 8.83 1avbB1 THR 70 HA -0.08 0.42 1.32 -0.75 4.39 5.30 1avbB1 THR 70 HB -0.06 0.05 0.12 -0.04 4.32 4.39 1avbB1 THR 70 HG23 -0.03 -0.01 -0.04 -0.04 1.22 1.10 1avbB1 PHE 71 H -0.36 0.51 0.45 -0.55 8.34 8.39 1avbB1 PHE 71 HA -0.09 0.14 0.95 -0.75 4.62 4.87 1avbB1 PHE 71 HB2 -0.12 0.12 0.14 -0.04 3.15 3.24 1avbB1 PHE 71 HB3 -0.06 -0.02 -0.16 -0.04 3.06 2.78 1avbB1 PHE 71 HD2 -0.03 0.00 -0.31 -0.04 7.28 6.90 1avbB1 PHE 71 HE2 -0.57 -0.01 -0.15 -0.04 7.38 6.62 1avbB1 PHE 71 HZ -0.36 -0.01 -0.13 -0.04 7.32 6.77 1avbB1 ARG 72 H 0.19 0.64 0.30 -0.55 8.46 9.03 1avbB1 ARG 72 HA 0.09 0.32 0.71 -0.75 4.34 4.71 1avbB1 ARG 72 HB2 0.00 -0.01 -0.28 -0.04 1.90 1.58 1avbB1 ARG 72 HB3 0.02 -0.09 -0.03 -0.04 1.80 1.67 1avbB1 ARG 72 HG2 0.04 -0.06 -0.39 -0.04 1.67 1.22 1avbB1 ARG 72 HG3 0.04 0.10 -0.64 -0.04 1.67 1.13 1avbB1 ARG 72 HD2 0.02 -0.11 -0.17 -0.04 3.22 2.92 1avbB1 ARG 72 HD3 0.02 0.23 -0.08 -0.04 3.22 3.35 1avbB1 ILE 73 H 0.18 0.33 0.16 -0.55 8.25 8.37 1avbB1 ILE 73 HA -0.04 0.34 0.96 -0.75 4.18 4.68 1avbB1 ILE 73 HB 0.15 -0.01 0.06 -0.04 1.89 2.05 1avbB1 ILE 73 HG12 -0.02 0.07 -0.01 -0.04 1.49 1.49 1avbB1 ILE 73 HG13 0.25 -0.06 -0.24 -0.04 1.21 1.12 1avbB1 ILE 73 HG23 -0.12 0.02 -0.19 -0.04 0.93 0.59 1avbB1 ILE 73 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 1avbB1 ASN 74 H -0.10 0.36 0.11 -0.55 8.53 8.36 1avbB1 ASN 74 HA -0.01 0.09 0.97 -0.75 4.76 5.06 1avbB1 ASN 74 HB2 -0.01 0.03 -0.13 -0.04 2.88 2.72 1avbB1 ASN 74 HB3 -0.03 -0.05 0.14 -0.04 2.79 2.80 1avbB1 ASN 74 HD21 -0.01 0.04 -0.07 -0.04 7.03 6.94 1avbB1 ASN 74 HD22 -0.01 -0.05 -0.05 -0.04 7.74 7.59 1avbB1 ALA 75 H -0.02 0.15 0.05 -0.55 8.40 8.03 1avbB1 ALA 75 HA -0.05 0.19 1.04 -0.75 4.34 4.76 1avbB1 ALA 75 HB3 -0.02 -0.00 -0.11 -0.04 1.41 1.24 1avbB1 LYS 76 H -0.03 0.46 0.18 -0.55 8.42 8.48 1avbB1 LYS 76 HA -0.02 0.07 0.39 -0.75 4.32 4.02 1avbB1 LYS 76 HB2 -0.02 0.03 0.10 -0.04 1.87 1.94 1avbB1 LYS 76 HB3 -0.02 0.03 0.17 -0.04 1.79 1.93 1avbB1 LYS 76 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.33 1avbB1 LYS 76 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 1avbB1 LYS 76 HD2 -0.01 0.03 0.06 -0.04 1.69 1.74 1avbB1 LYS 76 HD3 -0.01 -0.03 0.10 -0.04 1.68 1.70 1avbB1 LYS 76 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.89 1avbB1 LYS 76 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 1avbB1 ASN 77 H -0.02 0.23 0.04 -0.55 8.53 8.24 1avbB1 ASN 77 HA -0.01 0.21 0.91 -0.75 4.76 5.12 1avbB1 ASN 77 HB2 -0.01 0.05 0.02 -0.04 2.88 2.89 1avbB1 ASN 77 HB3 -0.01 0.07 0.20 -0.04 2.79 3.01 1avbB1 ASN 77 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 1avbB1 ASN 77 HD22 -0.01 0.03 -0.00 -0.04 7.74 7.72 1avbB1 ILE 78 H -0.01 0.29 0.04 -0.55 8.25 8.02 1avbB1 ILE 78 HA 0.01 0.02 0.24 -0.75 4.18 3.70 1avbB1 ILE 78 HB 0.01 0.01 0.19 -0.04 1.89 2.05 1avbB1 ILE 78 HG12 -0.00 -0.03 0.02 -0.04 1.49 1.43 1avbB1 ILE 78 HG13 0.01 0.01 -0.31 -0.04 1.21 0.87 1avbB1 ILE 78 HG23 -0.01 0.02 0.05 -0.04 0.93 0.95 1avbB1 ILE 78 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.79 1avbB1 GLU 79 H 0.00 0.03 -0.56 -0.55 8.60 7.53 1avbB1 GLU 79 HA 0.02 0.27 1.01 -0.75 4.29 4.83 1avbB1 GLU 79 HB2 0.00 -0.04 0.01 -0.04 2.09 2.02 1avbB1 GLU 79 HB3 0.01 0.04 0.12 -0.04 1.99 2.12 1avbB1 GLU 79 HG2 0.01 0.03 -0.00 -0.04 2.34 2.34 1avbB1 GLU 79 HG3 0.02 0.05 -0.26 -0.04 2.34 2.10 1avbB1 ASN 80 H -0.00 0.37 0.05 -0.55 8.53 8.39 1avbB1 ASN 80 HA -0.01 0.23 0.80 -0.75 4.76 5.03 1avbB1 ASN 80 HB2 -0.01 -0.06 -0.24 -0.04 2.88 2.53 1avbB1 ASN 80 HB3 -0.02 0.04 -0.01 -0.04 2.79 2.76 1avbB1 ASN 80 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 1avbB1 ASN 80 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.63 1avbB1 SER 81 H -0.01 0.07 0.00 -0.55 8.46 7.98 1avbB1 SER 81 HA -0.06 0.10 0.55 -0.75 4.49 4.33 1avbB1 SER 81 HB2 -0.04 0.01 -0.07 -0.04 3.95 3.81 1avbB1 SER 81 HB3 -0.02 0.01 -0.01 -0.04 3.93 3.86 1avbB1 ALA 82 H -0.10 0.53 0.28 -0.55 8.40 8.57 1avbB1 ALA 82 HA -0.14 0.00 0.49 -0.75 4.34 3.94 1avbB1 ALA 82 HB3 -0.93 0.00 -0.04 -0.04 1.41 0.41 1avbB1 TYR 83 H 0.24 0.65 0.30 -0.55 8.29 8.93 1avbB1 TYR 83 HA 0.04 -0.01 0.41 -0.75 4.56 4.25 1avbB1 TYR 83 HB2 0.00 0.16 -0.00 -0.04 3.06 3.18 1avbB1 TYR 83 HB3 0.01 0.02 -0.11 -0.04 2.98 2.86 1avbB1 TYR 83 HD2 0.02 0.09 -0.33 -0.04 7.15 6.89 1avbB1 TYR 83 HE2 0.02 0.07 -0.05 -0.04 6.85 6.86 1avbB1 GLY 84 H 0.17 0.38 0.32 -0.55 8.43 8.75 1avbB1 GLY 84 HA2 0.08 0.01 0.37 -0.51 4.01 3.96 1avbB1 GLY 84 HA3 0.03 0.21 0.93 -0.51 4.01 4.67 1avbB1 LEU 85 H -0.03 0.46 0.36 -0.55 8.37 8.62 1avbB1 LEU 85 HA -0.19 0.25 0.97 -0.75 4.35 4.63 1avbB1 LEU 85 HB2 -0.08 -0.04 -0.06 -0.04 1.64 1.42 1avbB1 LEU 85 HB3 -0.29 -0.04 0.07 -0.04 1.64 1.34 1avbB1 LEU 85 HG -0.21 0.06 -0.02 -0.04 1.64 1.43 1avbB1 LEU 85 HD13 -0.45 -0.03 -0.19 -0.04 0.93 0.23 1avbB1 LEU 85 HD23 -0.27 0.01 -0.32 -0.04 0.89 0.27 1avbB1 ALA 86 H -0.02 0.55 0.39 -0.55 8.40 8.77 1avbB1 ALA 86 HA 0.18 0.25 1.01 -0.75 4.34 5.02 1avbB1 ALA 86 HB3 0.01 -0.00 -0.17 -0.04 1.41 1.20 1avbB1 PHE 87 H 0.30 0.54 0.38 -0.55 8.34 9.01 1avbB1 PHE 87 HA -0.40 0.24 0.91 -0.75 4.62 4.62 1avbB1 PHE 87 HB2 0.08 -0.03 0.05 -0.04 3.15 3.21 1avbB1 PHE 87 HB3 0.25 -0.07 0.17 -0.04 3.06 3.38 1avbB1 PHE 87 HD2 -0.50 -0.05 -0.10 -0.04 7.28 6.59 1avbB1 PHE 87 HE2 0.25 -0.03 -0.13 -0.04 7.38 7.43 1avbB1 PHE 87 HZ 0.26 -0.02 -0.10 -0.04 7.32 7.41 1avbB1 ALA 88 H -0.98 0.72 0.37 -0.55 8.40 7.96 1avbB1 ALA 88 HA -0.28 0.19 1.03 -0.75 4.34 4.53 1avbB1 ALA 88 HB3 -0.15 0.01 -0.29 -0.04 1.41 0.94 1avbB1 LEU 89 H -0.14 0.70 0.34 -0.55 8.37 8.72 1avbB1 LEU 89 HA -0.18 0.21 0.89 -0.75 4.35 4.51 1avbB1 LEU 89 HB2 -0.04 -0.08 0.19 -0.04 1.64 1.67 1avbB1 LEU 89 HB3 -0.07 0.04 0.02 -0.04 1.64 1.58 1avbB1 LEU 89 HG 0.06 -0.03 -0.09 -0.04 1.64 1.54 1avbB1 LEU 89 HD13 -0.07 -0.00 -0.12 -0.04 0.93 0.69 1avbB1 LEU 89 HD23 -0.17 -0.03 -0.29 -0.04 0.89 0.36 1avbB1 VAL 90 H -0.18 0.56 0.28 -0.55 8.24 8.34 1avbB1 VAL 90 HA -0.11 0.31 0.98 -0.75 4.13 4.55 1avbB1 VAL 90 HB -0.23 0.09 0.07 -0.04 2.12 2.01 1avbB1 VAL 90 HG13 -0.12 -0.02 -0.35 -0.04 0.97 0.44 1avbB1 VAL 90 HG23 -0.71 0.04 -0.20 -0.04 0.95 0.03 1avbB1 PRO 91 HA -0.04 0.03 0.61 -0.51 4.44 4.53 1avbB1 PRO 91 HB2 -0.06 -0.03 0.02 -0.04 2.28 2.16 1avbB1 PRO 91 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 1avbB1 PRO 91 HG2 0.02 0.11 0.09 -0.04 2.03 2.21 1avbB1 PRO 91 HG3 0.07 0.04 0.13 -0.04 2.03 2.23 1avbB1 PRO 91 HD2 -0.11 0.04 0.19 -0.04 3.68 3.77 1avbB1 PRO 91 HD3 -0.06 0.30 0.20 -0.04 3.65 4.06 1avbB1 VAL 92 H -0.03 0.14 0.16 -0.55 8.24 7.96 1avbB1 VAL 92 HA -0.12 0.03 0.38 -0.75 4.13 3.66 1avbB1 VAL 92 HB -0.04 -0.02 0.07 -0.04 2.12 2.09 1avbB1 VAL 92 HG13 -0.08 0.01 -0.12 -0.04 0.97 0.74 1avbB1 VAL 92 HG23 0.04 0.03 -0.21 -0.04 0.95 0.77 1avbB1 GLY 93 H -0.13 0.14 0.12 -0.55 8.43 8.01 1avbB1 GLY 93 HA2 -0.08 -0.00 0.28 -0.51 4.01 3.70 1avbB1 GLY 93 HA3 -0.07 0.06 0.39 -0.51 4.01 3.88 1avbB1 SER 94 H -0.16 0.35 -0.44 -0.55 8.46 7.67 1avbB1 SER 94 HA -0.08 0.00 0.32 -0.75 4.49 3.98 1avbB1 SER 94 HB2 -0.11 0.06 0.01 -0.04 3.95 3.87 1avbB1 SER 94 HB3 -0.11 -0.03 -0.01 -0.04 3.93 3.74 1avbB1 ARG 95 H -0.06 0.09 0.13 -0.55 8.46 8.07 1avbB1 ARG 95 HA -0.02 0.14 0.74 -0.75 4.34 4.44 1avbB1 ARG 95 HB2 -0.03 -0.01 0.02 -0.04 1.90 1.83 1avbB1 ARG 95 HB3 -0.02 0.01 0.09 -0.04 1.80 1.83 1avbB1 ARG 95 HG2 -0.04 0.10 -0.14 -0.04 1.67 1.55 1avbB1 ARG 95 HG3 -0.03 -0.05 0.00 -0.04 1.67 1.55 1avbB1 ARG 95 HD2 -0.02 0.03 -0.01 -0.04 3.22 3.18 1avbB1 ARG 95 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1avbB1 PRO 96 HA -0.02 0.19 0.36 -0.51 4.44 4.45 1avbB1 PRO 96 HB2 -0.02 0.00 -0.01 -0.04 2.28 2.21 1avbB1 PRO 96 HB3 -0.02 0.00 -0.01 -0.04 2.02 1.96 1avbB1 PRO 96 HG2 -0.00 -0.07 0.02 -0.04 2.03 1.94 1avbB1 PRO 96 HG3 0.02 0.04 -0.03 -0.04 2.03 2.02 1avbB1 PRO 96 HD2 -0.01 0.07 0.16 -0.04 3.68 3.86 1avbB1 PRO 96 HD3 0.01 0.14 0.18 -0.04 3.65 3.95 1avbB1 LYS 97 H -0.05 0.49 -0.07 -0.55 8.42 8.23 1avbB1 LYS 97 HA -0.06 0.16 0.64 -0.75 4.32 4.31 1avbB1 LYS 97 HB2 -0.05 -0.05 -0.47 -0.04 1.87 1.26 1avbB1 LYS 97 HB3 -0.06 -0.12 -0.25 -0.04 1.79 1.32 1avbB1 LYS 97 HG2 -0.09 0.14 -0.25 -0.04 1.46 1.22 1avbB1 LYS 97 HG3 -0.08 -0.01 -0.41 -0.04 1.46 0.93 1avbB1 LYS 97 HD2 -0.06 -0.12 -0.17 -0.04 1.69 1.31 1avbB1 LYS 97 HD3 -0.06 0.13 -0.39 -0.04 1.68 1.32 1avbB1 LYS 97 HE2 -0.05 -0.09 -0.09 -0.04 2.99 2.71 1avbB1 LYS 97 HE3 -0.07 0.25 -0.09 -0.04 2.99 3.04 1avbB1 LEU 98 H -0.08 0.39 0.05 -0.55 8.37 8.18 1avbB1 LEU 98 HA -0.09 0.09 0.47 -0.75 4.35 4.06 1avbB1 LEU 98 HB2 -0.41 0.08 0.08 -0.04 1.64 1.35 1avbB1 LEU 98 HB3 -0.29 -0.05 0.02 -0.04 1.64 1.28 1avbB1 LEU 98 HG -0.26 0.00 0.14 -0.04 1.64 1.47 1avbB1 LEU 98 HD13 -0.71 -0.01 -0.05 -0.04 0.93 0.12 1avbB1 LEU 98 HD23 -0.15 0.01 -0.06 -0.04 0.89 0.64 1avbB1 LYS 99 H -0.04 0.10 0.08 -0.55 8.42 8.01 1avbB1 LYS 99 HA -0.02 0.14 0.43 -0.75 4.32 4.11 1avbB1 LYS 99 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.87 1avbB1 LYS 99 HB3 -0.02 -0.08 0.15 -0.04 1.79 1.80 1avbB1 LYS 99 HG2 -0.02 0.05 -0.07 -0.04 1.46 1.38 1avbB1 LYS 99 HG3 -0.02 -0.00 0.02 -0.04 1.46 1.42 1avbB1 LYS 99 HD2 -0.00 -0.07 0.05 -0.04 1.69 1.62 1avbB1 LYS 99 HD3 0.00 0.28 0.08 -0.04 1.68 2.00 1avbB1 LYS 99 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1avbB1 LYS 99 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1avbB1 GLY 100 H -0.14 0.21 0.08 -0.55 8.43 8.04 1avbB1 GLY 100 HA2 -1.12 0.08 0.29 -0.51 4.01 2.74 1avbB1 GLY 100 HA3 -0.39 0.06 0.38 -0.51 4.01 3.54 1avbB1 ARG 101 H -0.45 0.17 0.13 -0.55 8.46 7.76 1avbB1 ARG 101 HA -0.21 0.07 0.30 -0.75 4.34 3.74 1avbB1 ARG 101 HB2 -0.17 0.07 0.09 -0.04 1.90 1.84 1avbB1 ARG 101 HB3 -0.08 -0.02 0.09 -0.04 1.80 1.75 1avbB1 ARG 101 HG2 -0.26 -0.06 0.03 -0.04 1.67 1.34 1avbB1 ARG 101 HG3 -0.75 0.06 -0.26 -0.04 1.67 0.68 1avbB1 ARG 101 HD2 -0.18 0.04 -0.05 -0.04 3.22 2.98 1avbB1 ARG 101 HD3 -0.06 -0.01 -0.01 -0.04 3.22 3.09 1avbB1 TYR 102 H 0.00 0.37 -0.73 -0.55 8.29 7.38 1avbB1 TYR 102 HA 0.11 0.11 0.51 -0.75 4.56 4.54 1avbB1 TYR 102 HB2 -0.03 0.24 -0.33 -0.04 3.06 2.89 1avbB1 TYR 102 HB3 0.06 0.05 0.04 -0.04 2.98 3.09 1avbB1 TYR 102 HD2 0.01 0.07 -0.26 -0.04 7.15 6.93 1avbB1 TYR 102 HE2 -0.02 -0.06 -0.41 -0.04 6.85 6.32 1avbB1 LEU 103 H -0.04 0.46 -0.46 -0.55 8.37 7.78 1avbB1 LEU 103 HA -0.04 0.01 0.08 -0.75 4.35 3.65 1avbB1 LEU 103 HB2 0.05 0.11 -0.42 -0.04 1.64 1.34 1avbB1 LEU 103 HB3 -0.02 -0.01 -0.15 -0.04 1.64 1.42 1avbB1 LEU 103 HG 0.02 0.07 -0.47 -0.04 1.64 1.22 1avbB1 LEU 103 HD13 0.09 0.00 -0.29 -0.04 0.93 0.68 1avbB1 LEU 103 HD23 0.01 -0.01 -0.29 -0.04 0.89 0.57 1avbB1 GLY 104 H 0.03 0.46 -0.57 -0.55 8.43 7.81 1avbB1 GLY 104 HA2 -0.03 0.11 -0.12 -0.51 4.01 3.46 1avbB1 GLY 104 HA3 -0.04 0.05 0.33 -0.51 4.01 3.84 1avbB1 LEU 105 H -0.06 0.48 -0.27 -0.55 8.37 7.97 1avbB1 LEU 105 HA -0.24 0.21 0.74 -0.75 4.35 4.31 1avbB1 LEU 105 HB2 -0.62 0.04 -0.20 -0.04 1.64 0.82 1avbB1 LEU 105 HB3 -0.83 -0.02 -0.18 -0.04 1.64 0.56 1avbB1 LEU 105 HG -0.14 0.10 -0.47 -0.04 1.64 1.10 1avbB1 LEU 105 HD13 -0.12 -0.02 -0.30 -0.04 0.93 0.45 1avbB1 LEU 105 HD23 -0.12 0.01 -0.30 -0.04 0.89 0.44 1avbB1 PHE 106 H 0.10 0.29 0.10 -0.55 8.34 8.27 1avbB1 PHE 106 HA 0.01 0.26 0.87 -0.75 4.62 5.00 1avbB1 PHE 106 HB2 0.22 -0.02 -0.02 -0.04 3.15 3.29 1avbB1 PHE 106 HB3 0.11 -0.02 0.05 -0.04 3.06 3.16 1avbB1 PHE 106 HD2 0.00 0.04 -0.18 -0.04 7.28 7.11 1avbB1 PHE 106 HE2 -0.01 -0.00 -0.21 -0.04 7.38 7.11 1avbB1 PHE 106 HZ 0.00 0.03 -0.32 -0.04 7.32 7.00 1avbB1 ASN 107 H 0.15 0.16 0.12 -0.55 8.53 8.42 1avbB1 ASN 107 HA -0.31 0.13 0.66 -0.75 4.76 4.48 1avbB1 ASN 107 HB2 -0.15 -0.00 0.15 -0.04 2.88 2.84 1avbB1 ASN 107 HB3 -0.08 0.01 -0.15 -0.04 2.79 2.53 1avbB1 ASN 107 HD21 -0.05 0.02 -0.06 -0.04 7.03 6.89 1avbB1 ASN 107 HD22 -0.06 0.02 -0.05 -0.04 7.74 7.60 1avbB1 THR 108 H 0.18 0.23 0.12 -0.55 8.28 8.27 1avbB1 THR 108 HA 0.07 0.14 0.65 -0.75 4.39 4.49 1avbB1 THR 108 HB 0.03 -0.09 0.06 -0.04 4.32 4.28 1avbB1 THR 108 HG23 -0.01 0.00 -0.19 -0.04 1.22 0.98 1avbB1 THR 109 H 0.11 0.13 0.11 -0.55 8.28 8.09 1avbB1 THR 109 HA 0.01 0.07 0.56 -0.75 4.39 4.27 1avbB1 THR 109 HB 0.03 0.01 0.05 -0.04 4.32 4.36 1avbB1 THR 109 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.08 1avbB1 ASN 110 H 0.03 -0.01 -0.01 -0.55 8.53 7.99 1avbB1 ASN 110 HA 0.01 0.14 0.60 -0.75 4.76 4.76 1avbB1 ASN 110 HB2 0.05 0.03 0.14 -0.04 2.88 3.06 1avbB1 ASN 110 HB3 0.02 -0.01 0.07 -0.04 2.79 2.84 1avbB1 ASN 110 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 1avbB1 ASN 110 HD22 0.02 0.00 0.03 -0.04 7.74 7.76 1avbB1 TYR 111 H 0.14 0.07 0.15 -0.55 8.29 8.10 1avbB1 TYR 111 HA -0.04 0.31 0.47 -0.75 4.56 4.55 1avbB1 TYR 111 HB2 -0.02 0.02 0.13 -0.04 3.06 3.15 1avbB1 TYR 111 HB3 -0.01 -0.07 0.13 -0.04 2.98 2.98 1avbB1 TYR 111 HD2 -0.01 0.04 -0.07 -0.04 7.15 7.08 1avbB1 TYR 111 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 1avbB1 ASP 112 H -0.52 0.70 0.28 -0.55 8.40 8.32 1avbB1 ASP 112 HA -0.21 0.08 0.85 -0.75 4.63 4.60 1avbB1 ASP 112 HB2 -0.08 0.07 -0.13 -0.04 2.71 2.53 1avbB1 ASP 112 HB3 -0.11 0.05 0.16 -0.04 2.70 2.76 1avbB1 ARG 113 H -0.34 0.19 0.07 -0.55 8.46 7.83 1avbB1 ARG 113 HA -0.38 0.12 0.40 -0.75 4.34 3.72 1avbB1 ARG 113 HB2 0.00 0.08 0.05 -0.04 1.90 1.99 1avbB1 ARG 113 HB3 0.10 0.04 0.11 -0.04 1.80 2.02 1avbB1 ARG 113 HG2 -0.06 -0.10 0.16 -0.04 1.67 1.63 1avbB1 ARG 113 HG3 -0.02 0.02 0.04 -0.04 1.67 1.67 1avbB1 ARG 113 HD2 0.23 0.01 0.03 -0.04 3.22 3.45 1avbB1 ARG 113 HD3 0.08 -0.01 0.03 -0.04 3.22 3.28 1avbB1 ASP 114 H -0.21 0.02 -0.28 -0.55 8.40 7.39 1avbB1 ASP 114 HA -0.57 0.12 0.26 -0.75 4.63 3.69 1avbB1 ASP 114 HB2 -0.13 -0.03 -0.02 -0.04 2.71 2.49 1avbB1 ASP 114 HB3 -0.13 0.05 0.06 -0.04 2.70 2.64 1avbB1 ALA 115 H -0.27 0.48 -0.39 -0.55 8.40 7.67 1avbB1 ALA 115 HA -0.11 0.05 0.47 -0.75 4.34 4.00 1avbB1 ALA 115 HB3 -0.00 -0.01 0.11 -0.04 1.41 1.47 1avbB1 HIS 116 H -0.26 0.29 -0.03 -0.55 8.41 7.87 1avbB1 HIS 116 HA 0.00 0.45 0.44 -0.75 4.63 4.77 1avbB1 HIS 116 HB2 -0.03 0.13 -0.11 -0.04 3.26 3.21 1avbB1 HIS 116 HB3 -0.01 -0.25 0.19 -0.04 3.20 3.09 1avbB1 HIS 116 HD2 0.01 0.13 -0.15 -0.04 6.97 6.92 1avbB1 HIS 116 HE1 -0.00 -0.08 -0.05 -0.04 7.75 7.57 1avbB1 THR 117 H 0.07 0.03 -0.13 -0.55 8.28 7.69 1avbB1 THR 117 HA -0.01 0.41 1.07 -0.75 4.39 5.11 1avbB1 THR 117 HB -0.04 -0.17 -0.04 -0.04 4.32 4.03 1avbB1 THR 117 HG23 -0.26 0.01 -0.23 -0.04 1.22 0.70 1avbB1 VAL 118 H 0.01 0.51 0.31 -0.55 8.24 8.52 1avbB1 VAL 118 HA 0.15 0.22 1.00 -0.75 4.13 4.74 1avbB1 VAL 118 HB 0.06 -0.03 0.06 -0.04 2.12 2.17 1avbB1 VAL 118 HG13 0.12 -0.01 -0.19 -0.04 0.97 0.84 1avbB1 VAL 118 HG23 0.09 -0.01 -0.22 -0.04 0.95 0.77 1avbB1 ALA 119 H 0.16 0.70 0.32 -0.55 8.40 9.04 1avbB1 ALA 119 HA 0.06 0.25 0.93 -0.75 4.34 4.82 1avbB1 ALA 119 HB3 0.09 -0.00 -0.18 -0.04 1.41 1.27 1avbB1 VAL 120 H 0.17 0.71 0.31 -0.55 8.24 8.88 1avbB1 VAL 120 HA 0.03 0.22 0.95 -0.75 4.13 4.58 1avbB1 VAL 120 HB 0.33 -0.06 0.19 -0.04 2.12 2.53 1avbB1 VAL 120 HG13 -0.14 -0.00 -0.16 -0.04 0.97 0.63 1avbB1 VAL 120 HG23 0.23 0.00 -0.15 -0.04 0.95 1.00 1avbB1 VAL 121 H -0.09 0.81 0.30 -0.55 8.24 8.71 1avbB1 VAL 121 HA -0.08 0.24 1.05 -0.75 4.13 4.58 1avbB1 VAL 121 HB -0.02 -0.06 0.06 -0.04 2.12 2.06 1avbB1 VAL 121 HG13 0.02 -0.01 -0.33 -0.04 0.97 0.61 1avbB1 VAL 121 HG23 0.06 0.03 -0.25 -0.04 0.95 0.75 1avbB1 PHE 122 H 0.02 0.87 0.28 -0.55 8.34 8.96 1avbB1 PHE 122 HA 0.11 0.15 0.81 -0.75 4.62 4.93 1avbB1 PHE 122 HB2 -0.36 -0.06 0.25 -0.04 3.15 2.93 1avbB1 PHE 122 HB3 -0.58 -0.02 0.05 -0.04 3.06 2.46 1avbB1 PHE 122 HD2 0.22 0.05 -0.14 -0.04 7.28 7.37 1avbB1 PHE 122 HE2 0.38 0.00 -0.17 -0.04 7.38 7.55 1avbB1 PHE 122 HZ 0.29 0.01 -0.16 -0.04 7.32 7.41 1avbB1 ASP 123 H 0.15 0.61 0.13 -0.55 8.40 8.74 1avbB1 ASP 123 HA 0.05 0.20 0.85 -0.75 4.63 4.98 1avbB1 ASP 123 HB2 0.08 0.08 0.04 -0.04 2.71 2.86 1avbB1 ASP 123 HB3 0.17 -0.04 0.22 -0.04 2.70 3.01 1avbB1 THR 124 H 0.04 0.50 0.17 -0.55 8.28 8.45 1avbB1 THR 124 HA 0.24 0.06 0.36 -0.75 4.39 4.30 1avbB1 THR 124 HB 0.06 0.02 -0.18 -0.04 4.32 4.18 1avbB1 THR 124 HG23 -0.04 0.01 -0.18 -0.04 1.22 0.97 1avbB1 VAL 125 H 0.08 0.11 -0.06 -0.55 8.24 7.82 1avbB1 VAL 125 HA 0.02 0.30 0.50 -0.75 4.13 4.20 1avbB1 VAL 125 HB 0.08 -0.06 0.11 -0.04 2.12 2.21 1avbB1 VAL 125 HG13 0.04 0.01 -0.07 -0.04 0.97 0.90 1avbB1 VAL 125 HG23 0.01 0.02 0.13 -0.04 0.95 1.06 1avbB1 SER 126 H 0.11 0.00 -0.17 -0.55 8.46 7.85 1avbB1 SER 126 HA 0.06 0.24 0.72 -0.75 4.49 4.76 1avbB1 SER 126 HB2 0.05 0.03 -0.00 -0.04 3.95 3.99 1avbB1 SER 126 HB3 0.05 -0.00 -0.04 -0.04 3.93 3.89 1avbB1 ASN 127 H 0.21 0.12 -0.25 -0.55 8.53 8.06 1avbB1 ASN 127 HA 0.44 0.01 0.43 -0.75 4.76 4.89 1avbB1 ASN 127 HB2 0.06 0.19 -0.20 -0.04 2.88 2.89 1avbB1 ASN 127 HB3 -0.00 -0.09 0.21 -0.04 2.79 2.87 1avbB1 ASN 127 HD21 0.08 0.01 0.01 -0.04 7.03 7.09 1avbB1 ASN 127 HD22 0.06 0.08 -0.12 -0.04 7.74 7.71 1avbB1 ARG 128 H 0.36 0.31 0.14 -0.55 8.46 8.72 1avbB1 ARG 128 HA 0.06 0.13 0.83 -0.75 4.34 4.60 1avbB1 ARG 128 HB2 0.09 -0.10 -0.16 -0.04 1.90 1.69 1avbB1 ARG 128 HB3 0.06 0.02 -0.09 -0.04 1.80 1.74 1avbB1 ARG 128 HG2 0.02 -0.02 -0.19 -0.04 1.67 1.44 1avbB1 ARG 128 HG3 0.06 0.17 -0.66 -0.04 1.67 1.20 1avbB1 ARG 128 HD2 0.02 -0.05 -0.17 -0.04 3.22 2.98 1avbB1 ARG 128 HD3 0.02 0.03 -0.12 -0.04 3.22 3.12 1avbB1 ILE 129 H 0.09 0.60 0.26 -0.55 8.25 8.64 1avbB1 ILE 129 HA 0.11 0.25 0.95 -0.75 4.18 4.74 1avbB1 ILE 129 HB 0.07 -0.01 0.03 -0.04 1.89 1.94 1avbB1 ILE 129 HG12 0.59 -0.01 -0.09 -0.04 1.49 1.93 1avbB1 ILE 129 HG13 0.23 -0.00 -0.14 -0.04 1.21 1.25 1avbB1 ILE 129 HG23 -0.13 0.00 -0.22 -0.04 0.93 0.54 1avbB1 ILE 129 HD13 0.31 -0.01 -0.26 -0.04 0.88 0.88 1avbB1 GLU 130 H -0.06 0.62 0.31 -0.55 8.60 8.93 1avbB1 GLU 130 HA 0.01 0.32 1.09 -0.75 4.29 4.95 1avbB1 GLU 130 HB2 0.00 -0.06 0.01 -0.04 2.09 2.00 1avbB1 GLU 130 HB3 0.00 0.05 -0.03 -0.04 1.99 1.97 1avbB1 GLU 130 HG2 0.03 0.04 -0.21 -0.04 2.34 2.16 1avbB1 GLU 130 HG3 0.05 -0.10 -0.69 -0.04 2.34 1.56 1avbB1 ILE 131 H 0.02 0.61 0.27 -0.55 8.25 8.60 1avbB1 ILE 131 HA 0.05 0.25 1.03 -0.75 4.18 4.76 1avbB1 ILE 131 HB 0.04 -0.05 0.13 -0.04 1.89 1.97 1avbB1 ILE 131 HG12 0.06 0.03 -0.15 -0.04 1.49 1.38 1avbB1 ILE 131 HG13 0.04 -0.02 -0.30 -0.04 1.21 0.88 1avbB1 ILE 131 HG23 0.08 -0.00 -0.19 -0.04 0.93 0.78 1avbB1 ILE 131 HD13 0.07 0.02 -0.30 -0.04 0.88 0.62 1avbB1 ASP 132 H 0.08 0.72 0.25 -0.55 8.40 8.91 1avbB1 ASP 132 HA -0.01 0.11 0.83 -0.75 4.63 4.81 1avbB1 ASP 132 HB2 0.18 -0.06 0.05 -0.04 2.71 2.84 1avbB1 ASP 132 HB3 -0.16 0.25 -0.06 -0.04 2.70 2.69 1avbB1 VAL 133 H 0.03 0.29 0.02 -0.55 8.24 8.02 1avbB1 VAL 133 HA 0.14 0.18 1.00 -0.75 4.13 4.70 1avbB1 VAL 133 HB 0.11 0.01 0.14 -0.04 2.12 2.34 1avbB1 VAL 133 HG13 0.16 0.01 -0.11 -0.04 0.97 0.98 1avbB1 VAL 133 HG23 0.09 -0.01 -0.23 -0.04 0.95 0.75 1avbB1 ASN 134 H 0.24 0.66 0.19 -0.55 8.53 9.08 1avbB1 ASN 134 HA 0.23 0.05 0.34 -0.75 4.76 4.62 1avbB1 ASN 134 HB2 -0.04 0.09 -0.26 -0.04 2.88 2.63 1avbB1 ASN 134 HB3 -0.38 -0.08 0.13 -0.04 2.79 2.43 1avbB1 ASN 134 HD21 0.09 0.47 0.13 -0.04 7.03 7.68 1avbB1 ASN 134 HD22 0.12 -0.07 -0.08 -0.04 7.74 7.67 1avbB1 SER 135 H -0.43 0.24 -0.36 -0.55 8.46 7.36 1avbB1 SER 135 HA -0.38 0.12 0.17 -0.75 4.49 3.65 1avbB1 SER 135 HB2 -0.08 0.09 -0.43 -0.04 3.95 3.49 1avbB1 SER 135 HB3 0.01 0.07 -0.42 -0.04 3.93 3.56 1avbB1 ILE 136 H -0.33 0.33 0.09 -0.55 8.25 7.78 1avbB1 ILE 136 HA -0.41 0.14 0.64 -0.75 4.18 3.80 1avbB1 ILE 136 HB -0.20 0.00 0.09 -0.04 1.89 1.73 1avbB1 ILE 136 HG12 -0.22 0.06 0.11 -0.04 1.49 1.40 1avbB1 ILE 136 HG13 -0.18 0.03 -0.17 -0.04 1.21 0.85 1avbB1 ILE 136 HG23 -0.25 0.01 -0.10 -0.04 0.93 0.55 1avbB1 ILE 136 HD13 -0.48 -0.03 -0.14 -0.04 0.88 0.18 1avbB1 ARG 137 H -0.15 0.11 -0.30 -0.55 8.46 7.57 1avbB1 ARG 137 HA -0.06 0.10 0.61 -0.75 4.34 4.23 1avbB1 ARG 137 HB2 -0.04 -0.04 0.11 -0.04 1.90 1.89 1avbB1 ARG 137 HB3 -0.03 0.06 0.01 -0.04 1.80 1.80 1avbB1 ARG 137 HG2 -0.06 -0.02 -0.07 -0.04 1.67 1.49 1avbB1 ARG 137 HG3 -0.04 0.12 0.01 -0.04 1.67 1.72 1avbB1 ARG 137 HD2 -0.02 -0.06 -0.05 -0.04 3.22 3.05 1avbB1 ARG 137 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.13 1avbB1 PRO 138 HA -0.02 0.14 0.36 -0.51 4.44 4.41 1avbB1 PRO 138 HB2 -0.00 -0.03 -0.12 -0.04 2.28 2.08 1avbB1 PRO 138 HB3 -0.00 -0.02 0.00 -0.04 2.02 1.96 1avbB1 PRO 138 HG2 -0.01 -0.03 -0.01 -0.04 2.03 1.94 1avbB1 PRO 138 HG3 -0.03 0.06 -0.06 -0.04 2.03 1.96 1avbB1 PRO 138 HD2 -0.02 0.04 0.11 -0.04 3.68 3.77 1avbB1 PRO 138 HD3 -0.05 0.39 0.40 -0.04 3.65 4.35 1avbB1 ILE 139 H 0.01 0.58 0.37 -0.55 8.25 8.66 1avbB1 ILE 139 HA -0.00 0.16 0.80 -0.75 4.18 4.38 1avbB1 ILE 139 HB 0.01 -0.02 0.18 -0.04 1.89 2.02 1avbB1 ILE 139 HG12 0.04 0.13 0.06 -0.04 1.49 1.68 1avbB1 ILE 139 HG13 0.03 -0.00 -0.22 -0.04 1.21 0.97 1avbB1 ILE 139 HG23 0.01 -0.00 0.06 -0.04 0.93 0.95 1avbB1 ILE 139 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.80 1avbB1 ALA 140 H 0.01 0.16 0.03 -0.55 8.40 8.05 1avbB1 ALA 140 HA 0.01 0.09 0.50 -0.75 4.34 4.19 1avbB1 ALA 140 HB3 0.02 0.03 0.02 -0.04 1.41 1.44 1avbB1 THR 141 H 0.01 0.32 0.25 -0.55 8.28 8.30 1avbB1 THR 141 HA 0.01 0.36 0.84 -0.75 4.39 4.85 1avbB1 THR 141 HB 0.02 0.01 0.06 -0.04 4.32 4.37 1avbB1 THR 141 HG23 0.01 -0.01 -0.26 -0.04 1.22 0.92 1avbB1 GLU 142 H 0.01 0.42 0.28 -0.55 8.60 8.76 1avbB1 GLU 142 HA -0.04 0.04 0.59 -0.75 4.29 4.13 1avbB1 GLU 142 HB2 -0.07 -0.02 0.06 -0.04 2.09 2.02 1avbB1 GLU 142 HB3 -0.14 0.05 0.18 -0.04 1.99 2.04 1avbB1 GLU 142 HG2 -0.05 -0.01 0.38 -0.04 2.34 2.62 1avbB1 GLU 142 HG3 -0.04 -0.03 -0.02 -0.04 2.34 2.22 1avbB1 SER 143 H -0.04 0.11 0.19 -0.55 8.46 8.17 1avbB1 SER 143 HA -0.02 0.20 0.73 -0.75 4.49 4.65 1avbB1 SER 143 HB2 -0.05 0.02 0.09 -0.04 3.95 3.97 1avbB1 SER 143 HB3 -0.02 0.02 0.17 -0.04 3.93 4.05 1avbB1 CYS 144 H -0.14 0.82 0.09 -0.55 8.50 8.72 1avbB1 CYS 144 HA -0.17 0.08 0.47 -0.75 4.58 4.21 1avbB1 CYS 144 HB2 -0.10 0.10 -0.31 -0.04 2.97 2.62 1avbB1 CYS 144 HB3 -0.59 -0.07 -0.16 -0.04 2.97 2.10 1avbB1 ASN 145 H -0.16 0.20 -0.02 -0.55 8.53 8.01 1avbB1 ASN 145 HA -0.11 0.12 0.70 -0.75 4.76 4.71 1avbB1 ASN 145 HB2 -0.09 0.07 0.10 -0.04 2.88 2.92 1avbB1 ASN 145 HB3 -0.08 0.03 0.17 -0.04 2.79 2.86 1avbB1 ASN 145 HD21 -0.00 0.04 0.00 -0.04 7.03 7.02 1avbB1 ASN 145 HD22 -0.10 0.06 0.02 -0.04 7.74 7.68 1avbB1 PHE 146 H -0.10 0.35 0.15 -0.55 8.34 8.19 1avbB1 PHE 146 HA 0.13 0.12 0.28 -0.75 4.62 4.40 1avbB1 PHE 146 HB2 0.13 0.01 0.02 -0.04 3.15 3.26 1avbB1 PHE 146 HB3 0.20 0.00 -0.08 -0.04 3.06 3.14 1avbB1 PHE 146 HD2 0.31 0.00 -0.11 -0.04 7.28 7.44 1avbB1 PHE 146 HE2 0.35 0.04 -0.14 -0.04 7.38 7.58 1avbB1 PHE 146 HZ 0.39 0.02 -0.21 -0.04 7.32 7.48 1avbB1 GLY 147 H 0.16 0.14 -0.05 -0.55 8.43 8.13 1avbB1 GLY 147 HA2 0.07 0.02 0.32 -0.51 4.01 3.91 1avbB1 GLY 147 HA3 0.07 0.20 0.32 -0.51 4.01 4.10 1avbB1 HIS 148 H 0.09 0.11 -0.38 -0.55 8.41 7.68 1avbB1 HIS 148 HA -0.05 0.07 0.41 -0.75 4.63 4.31 1avbB1 HIS 148 HB2 -0.05 -0.05 0.06 -0.04 3.26 3.18 1avbB1 HIS 148 HB3 -0.10 0.12 -0.02 -0.04 3.20 3.15 1avbB1 HIS 148 HD2 -0.09 -0.02 -0.08 -0.04 6.97 6.74 1avbB1 HIS 148 HE1 -0.03 -0.00 0.03 -0.04 7.75 7.71 1avbB1 ASN 149 H -0.10 0.41 -0.70 -0.55 8.53 7.59 1avbB1 ASN 149 HA -0.27 0.17 0.80 -0.75 4.76 4.71 1avbB1 ASN 149 HB2 -0.92 0.08 0.08 -0.04 2.88 2.08 1avbB1 ASN 149 HB3 -1.12 -0.09 0.13 -0.04 2.79 1.67 1avbB1 ASN 149 HD21 -0.11 -0.09 -0.10 -0.04 7.03 6.69 1avbB1 ASN 149 HD22 -0.30 0.34 0.01 -0.04 7.74 7.75 1avbB1 ASN 150 H -0.09 0.33 -0.22 -0.55 8.53 8.00 1avbB1 ASN 150 HA 0.01 -0.01 0.45 -0.75 4.76 4.45 1avbB1 ASN 150 HB2 -0.02 0.13 0.23 -0.04 2.88 3.18 1avbB1 ASN 150 HB3 -0.05 0.01 0.15 -0.04 2.79 2.86 1avbB1 ASN 150 HD21 -0.02 0.18 0.03 -0.04 7.03 7.18 1avbB1 ASN 150 HD22 -0.03 0.00 -0.02 -0.04 7.74 7.66 1avbB1 GLY 151 H 0.02 0.57 0.48 -0.55 8.43 8.95 1avbB1 GLY 151 HA2 0.01 -0.06 0.28 -0.51 4.01 3.73 1avbB1 GLY 151 HA3 -0.00 0.03 0.41 -0.51 4.01 3.94 1avbB1 GLU 152 H 0.01 0.51 -0.23 -0.55 8.60 8.35 1avbB1 GLU 152 HA 0.03 0.11 0.84 -0.75 4.29 4.52 1avbB1 GLU 152 HB2 -0.07 0.17 0.06 -0.04 2.09 2.21 1avbB1 GLU 152 HB3 0.09 -0.08 0.07 -0.04 1.99 2.02 1avbB1 GLU 152 HG2 -0.05 0.14 -0.26 -0.04 2.34 2.14 1avbB1 GLU 152 HG3 -0.09 -0.04 -0.05 -0.04 2.34 2.12 1avbB1 LYS 153 H 0.05 0.07 0.20 -0.55 8.42 8.18 1avbB1 LYS 153 HA -0.07 0.31 0.75 -0.75 4.32 4.55 1avbB1 LYS 153 HB2 -0.03 0.00 0.07 -0.04 1.87 1.87 1avbB1 LYS 153 HB3 -0.02 -0.07 0.16 -0.04 1.79 1.83 1avbB1 LYS 153 HG2 -0.17 0.13 -0.30 -0.04 1.46 1.09 1avbB1 LYS 153 HG3 -0.08 -0.05 -0.03 -0.04 1.46 1.26 1avbB1 LYS 153 HD2 -0.04 -0.05 -0.06 -0.04 1.69 1.50 1avbB1 LYS 153 HD3 -0.07 -0.01 -0.15 -0.04 1.68 1.41 1avbB1 LYS 153 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1avbB1 LYS 153 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.92 1avbB1 ALA 154 H -0.52 0.64 0.49 -0.55 8.40 8.47 1avbB1 ALA 154 HA -0.74 0.24 1.01 -0.75 4.34 4.09 1avbB1 ALA 154 HB3 -1.54 -0.02 0.00 -0.04 1.41 -0.19 1avbB1 GLU 155 H -0.35 0.72 0.43 -0.55 8.60 8.86 1avbB1 GLU 155 HA -0.21 0.16 1.05 -0.75 4.29 4.54 1avbB1 GLU 155 HB2 -0.13 -0.03 0.20 -0.04 2.09 2.09 1avbB1 GLU 155 HB3 -0.11 0.01 0.06 -0.04 1.99 1.92 1avbB1 GLU 155 HG2 -0.11 0.00 -0.10 -0.04 2.34 2.10 1avbB1 GLU 155 HG3 -0.14 0.05 -0.02 -0.04 2.34 2.19 1avbB1 VAL 156 H -0.31 0.74 0.45 -0.55 8.24 8.57 1avbB1 VAL 156 HA -0.18 0.35 1.26 -0.75 4.13 4.81 1avbB1 VAL 156 HB -1.29 -0.02 0.11 -0.04 2.12 0.88 1avbB1 VAL 156 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.75 1avbB1 VAL 156 HG23 -0.23 -0.02 -0.22 -0.04 0.95 0.44 1avbB1 ARG 157 H -0.07 0.67 0.42 -0.55 8.46 8.92 1avbB1 ARG 157 HA -0.07 0.21 1.07 -0.75 4.34 4.79 1avbB1 ARG 157 HB2 -0.03 -0.04 0.17 -0.04 1.90 1.95 1avbB1 ARG 157 HB3 -0.03 0.01 0.01 -0.04 1.80 1.74 1avbB1 ARG 157 HG2 -0.04 0.02 -0.01 -0.04 1.67 1.60 1avbB1 ARG 157 HG3 -0.06 -0.03 -0.28 -0.04 1.67 1.26 1avbB1 ARG 157 HD2 -0.03 -0.00 -0.05 -0.04 3.22 3.09 1avbB1 ARG 157 HD3 -0.03 -0.01 -0.07 -0.04 3.22 3.06 1avbB1 ILE 158 H 0.00 0.73 0.42 -0.55 8.25 8.85 1avbB1 ILE 158 HA 0.05 0.41 1.20 -0.75 4.18 5.09 1avbB1 ILE 158 HB 0.06 -0.03 0.15 -0.04 1.89 2.04 1avbB1 ILE 158 HG12 0.16 0.03 -0.02 -0.04 1.49 1.62 1avbB1 ILE 158 HG13 0.05 -0.09 -0.37 -0.04 1.21 0.76 1avbB1 ILE 158 HG23 0.19 -0.00 -0.13 -0.04 0.93 0.94 1avbB1 ILE 158 HD13 0.33 -0.01 -0.09 -0.04 0.88 1.07 1avbB1 THR 159 H -0.01 0.60 0.41 -0.55 8.28 8.74 1avbB1 THR 159 HA -0.12 0.26 1.08 -0.75 4.39 4.85 1avbB1 THR 159 HB -0.12 0.02 0.09 -0.04 4.32 4.27 1avbB1 THR 159 HG23 -0.06 -0.02 -0.10 -0.04 1.22 1.00 1avbB1 TYR 160 H -0.37 0.80 0.38 -0.55 8.29 8.55 1avbB1 TYR 160 HA -0.27 0.34 1.03 -0.75 4.56 4.91 1avbB1 TYR 160 HB2 -0.94 0.02 -0.02 -0.04 3.06 2.08 1avbB1 TYR 160 HB3 -1.36 -0.12 0.23 -0.04 2.98 1.69 1avbB1 TYR 160 HD2 -0.15 0.01 -0.08 -0.04 7.15 6.90 1avbB1 TYR 160 HE2 -0.01 0.15 -0.07 -0.04 6.85 6.88 1avbB1 ASP 161 H -0.47 0.76 0.20 -0.55 8.40 8.35 1avbB1 ASP 161 HA -0.30 0.11 0.82 -0.75 4.63 4.51 1avbB1 ASP 161 HB2 -0.19 0.05 0.07 -0.04 2.71 2.60 1avbB1 ASP 161 HB3 -0.24 0.01 0.25 -0.04 2.70 2.67 1avbB1 SER 162 H -0.35 0.26 0.10 -0.55 8.46 7.92 1avbB1 SER 162 HA -0.56 -0.01 0.31 -0.75 4.49 3.47 1avbB1 SER 162 HB2 0.02 -0.06 -0.05 -0.04 3.95 3.83 1avbB1 SER 162 HB3 0.05 0.30 -0.03 -0.04 3.93 4.20 1avbB1 PRO 163 HA -0.05 0.11 0.45 -0.51 4.44 4.45 1avbB1 PRO 163 HB2 -0.07 0.01 -0.01 -0.04 2.28 2.16 1avbB1 PRO 163 HB3 -0.05 0.06 0.09 -0.04 2.02 2.08 1avbB1 PRO 163 HG2 -0.07 0.04 0.05 -0.04 2.03 2.01 1avbB1 PRO 163 HG3 -0.05 0.09 0.07 -0.04 2.03 2.10 1avbB1 PRO 163 HD2 -0.15 0.03 -0.11 -0.04 3.68 3.40 1avbB1 PRO 163 HD3 -0.13 0.09 0.11 -0.04 3.65 3.68 1avbB1 LYS 164 H -0.16 0.22 -0.31 -0.55 8.42 7.61 1avbB1 LYS 164 HA -0.06 0.22 0.85 -0.75 4.32 4.58 1avbB1 LYS 164 HB2 -0.12 -0.01 0.05 -0.04 1.87 1.75 1avbB1 LYS 164 HB3 -0.07 0.00 0.10 -0.04 1.79 1.79 1avbB1 LYS 164 HG2 -0.06 0.06 -0.12 -0.04 1.46 1.31 1avbB1 LYS 164 HG3 -0.09 -0.07 -0.09 -0.04 1.46 1.17 1avbB1 LYS 164 HD2 -0.07 -0.02 -0.01 -0.04 1.69 1.54 1avbB1 LYS 164 HD3 -0.05 0.01 -0.01 -0.04 1.68 1.59 1avbB1 LYS 164 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1avbB1 LYS 164 HE3 -0.06 -0.02 -0.03 -0.04 2.99 2.84 1avbB1 ASN 165 H -0.18 0.30 -0.17 -0.55 8.53 7.93 1avbB1 ASN 165 HA -0.03 0.01 0.30 -0.75 4.76 4.28 1avbB1 ASN 165 HB2 0.01 0.19 -0.09 -0.04 2.88 2.95 1avbB1 ASN 165 HB3 0.08 -0.15 -0.09 -0.04 2.79 2.59 1avbB1 ASN 165 HD21 0.03 -0.01 -0.07 -0.04 7.03 6.94 1avbB1 ASN 165 HD22 0.02 0.03 -0.17 -0.04 7.74 7.58 1avbB1 ASP 166 H -0.31 0.32 -0.17 -0.55 8.40 7.69 1avbB1 ASP 166 HA -0.02 0.26 0.92 -0.75 4.63 5.04 1avbB1 ASP 166 HB2 -0.09 0.09 -0.11 -0.04 2.71 2.57 1avbB1 ASP 166 HB3 -0.15 -0.12 0.13 -0.04 2.70 2.51 1avbB1 LEU 167 H 0.07 0.68 0.38 -0.55 8.37 8.96 1avbB1 LEU 167 HA 0.11 0.24 1.03 -0.75 4.35 4.98 1avbB1 LEU 167 HB2 0.26 -0.03 0.01 -0.04 1.64 1.84 1avbB1 LEU 167 HB3 0.13 0.00 0.17 -0.04 1.64 1.90 1avbB1 LEU 167 HG 0.13 -0.01 -0.23 -0.04 1.64 1.49 1avbB1 LEU 167 HD13 0.15 0.04 -0.07 -0.04 0.93 1.01 1avbB1 LEU 167 HD23 0.15 -0.01 -0.15 -0.04 0.89 0.83 1avbB1 ARG 168 H 0.01 0.70 0.43 -0.55 8.46 9.05 1avbB1 ARG 168 HA 0.05 0.21 1.22 -0.75 4.34 5.06 1avbB1 ARG 168 HB2 -0.01 -0.06 0.08 -0.04 1.90 1.87 1avbB1 ARG 168 HB3 0.01 0.03 -0.02 -0.04 1.80 1.79 1avbB1 ARG 168 HG2 0.00 0.04 -0.21 -0.04 1.67 1.46 1avbB1 ARG 168 HG3 -0.03 -0.01 -0.35 -0.04 1.67 1.24 1avbB1 ARG 168 HD2 -0.02 0.02 -0.08 -0.04 3.22 3.09 1avbB1 ARG 168 HD3 -0.03 -0.01 -0.11 -0.04 3.22 3.03 1avbB1 VAL 169 H 0.08 0.63 0.41 -0.55 8.24 8.81 1avbB1 VAL 169 HA 0.08 0.32 1.19 -0.75 4.13 4.97 1avbB1 VAL 169 HB 0.11 -0.04 0.08 -0.04 2.12 2.23 1avbB1 VAL 169 HG13 0.21 -0.01 -0.16 -0.04 0.97 0.97 1avbB1 VAL 169 HG23 0.11 -0.00 -0.23 -0.04 0.95 0.79 1avbB1 SER 170 H 0.06 0.64 0.44 -0.55 8.46 9.05 1avbB1 SER 170 HA 0.11 0.24 1.06 -0.75 4.49 5.14 1avbB1 SER 170 HB2 0.00 -0.04 0.17 -0.04 3.95 4.04 1avbB1 SER 170 HB3 0.02 0.03 0.06 -0.04 3.93 3.99 1avbB1 LEU 171 H 0.08 0.76 0.45 -0.55 8.37 9.10 1avbB1 LEU 171 HA -0.06 0.35 1.08 -0.75 4.35 4.96 1avbB1 LEU 171 HB2 0.20 -0.01 -0.16 -0.04 1.64 1.63 1avbB1 LEU 171 HB3 0.12 -0.05 0.02 -0.04 1.64 1.69 1avbB1 LEU 171 HG -0.28 0.03 -0.08 -0.04 1.64 1.27 1avbB1 LEU 171 HD13 0.27 -0.01 -0.17 -0.04 0.93 0.98 1avbB1 LEU 171 HD23 -0.15 -0.00 -0.43 -0.04 0.89 0.27 1avbB1 LEU 172 H -0.19 0.52 0.35 -0.55 8.37 8.50 1avbB1 LEU 172 HA -0.02 0.31 0.92 -0.75 4.35 4.80 1avbB1 LEU 172 HB2 -0.03 0.04 -0.09 -0.04 1.64 1.52 1avbB1 LEU 172 HB3 -0.08 -0.02 0.09 -0.04 1.64 1.60 1avbB1 LEU 172 HG -0.03 -0.08 -0.48 -0.04 1.64 1.01 1avbB1 LEU 172 HD13 0.02 0.04 -0.19 -0.04 0.93 0.76 1avbB1 LEU 172 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.74 1avbB1 TYR 173 H 0.10 0.70 0.17 -0.55 8.29 8.71 1avbB1 TYR 173 HA -0.07 0.33 0.97 -0.75 4.56 5.04 1avbB1 TYR 173 HB2 -0.01 -0.01 0.23 -0.04 3.06 3.23 1avbB1 TYR 173 HB3 -0.01 -0.16 0.15 -0.04 2.98 2.91 1avbB1 TYR 173 HD2 -0.03 0.05 -0.15 -0.04 7.15 6.98 1avbB1 TYR 173 HE2 0.03 0.10 -0.26 -0.04 6.85 6.68 1avbB1 PRO 174 HA 0.02 0.09 0.42 -0.51 4.44 4.45 1avbB1 PRO 174 HB2 0.01 0.02 0.04 -0.04 2.28 2.32 1avbB1 PRO 174 HB3 0.00 0.05 0.07 -0.04 2.02 2.09 1avbB1 PRO 174 HG2 -0.03 0.04 0.04 -0.04 2.03 2.04 1avbB1 PRO 174 HG3 -0.03 0.03 0.00 -0.04 2.03 1.99 1avbB1 PRO 174 HD2 0.00 0.25 0.27 -0.04 3.68 4.15 1avbB1 PRO 174 HD3 -0.08 0.36 0.07 -0.04 3.65 3.96 1avbB1 SER 175 H 0.07 0.12 -0.23 -0.55 8.46 7.88 1avbB1 SER 175 HA 0.02 0.10 0.38 -0.75 4.49 4.24 1avbB1 SER 175 HB2 -0.00 0.06 -0.01 -0.04 3.95 3.95 1avbB1 SER 175 HB3 0.02 -0.01 0.09 -0.04 3.93 4.00 1avbB1 SER 176 H 0.07 0.06 -0.08 -0.55 8.46 7.97 1avbB1 SER 176 HA 0.03 0.23 0.87 -0.75 4.49 4.86 1avbB1 SER 176 HB2 0.09 0.02 0.08 -0.04 3.95 4.10 1avbB1 SER 176 HB3 0.02 0.05 0.02 -0.04 3.93 3.98 1avbB1 GLU 177 H 0.07 0.37 -0.06 -0.55 8.60 8.44 1avbB1 GLU 177 HA 0.04 0.02 0.24 -0.75 4.29 3.84 1avbB1 GLU 177 HB2 0.03 0.23 0.06 -0.04 2.09 2.36 1avbB1 GLU 177 HB3 0.02 -0.08 0.20 -0.04 1.99 2.09 1avbB1 GLU 177 HG2 0.02 -0.01 0.02 -0.04 2.34 2.33 1avbB1 GLU 177 HG3 0.02 0.08 -0.29 -0.04 2.34 2.11 1avbB1 GLU 178 H 0.10 0.00 -0.13 -0.55 8.60 8.03 1avbB1 GLU 178 HA 0.04 0.11 0.50 -0.75 4.29 4.19 1avbB1 GLU 178 HB2 0.09 -0.05 0.04 -0.04 2.09 2.13 1avbB1 GLU 178 HB3 0.16 -0.04 -0.09 -0.04 1.99 1.98 1avbB1 GLU 178 HG2 -0.00 -0.01 -0.02 -0.04 2.34 2.27 1avbB1 GLU 178 HG3 -0.01 0.06 0.01 -0.04 2.34 2.37 1avbB1 LYS 179 H 0.04 0.22 0.24 -0.55 8.42 8.37 1avbB1 LYS 179 HA 0.05 0.29 1.07 -0.75 4.32 4.98 1avbB1 LYS 179 HB2 0.06 -0.04 0.12 -0.04 1.87 1.97 1avbB1 LYS 179 HB3 0.08 0.02 0.05 -0.04 1.79 1.90 1avbB1 LYS 179 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 1avbB1 LYS 179 HG3 0.03 0.03 -0.38 -0.04 1.46 1.10 1avbB1 LYS 179 HD2 0.02 0.06 -0.01 -0.04 1.69 1.72 1avbB1 LYS 179 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 1avbB1 LYS 179 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.91 1avbB1 LYS 179 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.89 1avbB1 CYS 180 H 0.07 0.65 0.36 -0.55 8.50 9.03 1avbB1 CYS 180 HA -0.03 0.18 0.83 -0.75 4.58 4.81 1avbB1 CYS 180 HB2 0.10 -0.08 -0.04 -0.04 2.97 2.90 1avbB1 CYS 180 HB3 0.02 0.05 -0.04 -0.04 2.97 2.97 1avbB1 HIS 181 H -0.31 0.34 0.23 -0.55 8.41 8.13 1avbB1 HIS 181 HA 0.05 0.29 0.78 -0.75 4.63 5.00 1avbB1 HIS 181 HB2 0.02 0.04 0.13 -0.04 3.26 3.41 1avbB1 HIS 181 HB3 0.02 0.01 -0.02 -0.04 3.20 3.16 1avbB1 HIS 181 HD2 0.01 -0.01 -0.18 -0.04 6.97 6.75 1avbB1 HIS 181 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1avbB1 VAL 182 H 0.13 0.60 0.34 -0.55 8.24 8.77 1avbB1 VAL 182 HA 0.06 0.09 0.53 -0.75 4.13 4.05 1avbB1 VAL 182 HB 0.00 0.08 -0.26 -0.04 2.12 1.90 1avbB1 VAL 182 HG13 0.05 -0.02 -0.26 -0.04 0.97 0.70 1avbB1 VAL 182 HG23 0.02 0.04 -0.19 -0.04 0.95 0.78 1avbB1 SER 183 H 0.06 0.29 0.23 -0.55 8.46 8.50 1avbB1 SER 183 HA 0.06 0.28 0.90 -0.75 4.49 4.98 1avbB1 SER 183 HB2 0.03 0.08 0.13 -0.04 3.95 4.15 1avbB1 SER 183 HB3 0.05 -0.06 -0.00 -0.04 3.93 3.87 1avbB1 ALA 184 H 0.05 0.60 0.37 -0.55 8.40 8.88 1avbB1 ALA 184 HA 0.04 0.09 0.60 -0.75 4.34 4.31 1avbB1 ALA 184 HB3 0.05 0.03 -0.11 -0.04 1.41 1.34 1avbB1 THR 185 H 0.03 0.17 0.17 -0.55 8.28 8.10 1avbB1 THR 185 HA 0.05 0.40 0.98 -0.75 4.39 5.07 1avbB1 THR 185 HB 0.02 -0.05 0.21 -0.04 4.32 4.47 1avbB1 THR 185 HG23 0.03 0.02 -0.05 -0.04 1.22 1.18 1avbB1 VAL 186 H 0.14 0.63 0.21 -0.55 8.24 8.67 1avbB1 VAL 186 HA 0.08 0.21 0.78 -0.75 4.13 4.46 1avbB1 VAL 186 HB 0.16 -0.06 0.00 -0.04 2.12 2.18 1avbB1 VAL 186 HG13 0.08 -0.02 -0.26 -0.04 0.97 0.73 1avbB1 VAL 186 HG23 0.10 0.02 -0.37 -0.04 0.95 0.65 1avbB1 PRO 187 HA 0.15 0.12 0.69 -0.51 4.44 4.89 1avbB1 PRO 187 HB2 0.07 -0.03 0.10 -0.04 2.28 2.39 1avbB1 PRO 187 HB3 0.07 0.09 0.06 -0.04 2.02 2.20 1avbB1 PRO 187 HG2 0.07 -0.03 0.11 -0.04 2.03 2.14 1avbB1 PRO 187 HG3 0.05 0.08 0.04 -0.04 2.03 2.16 1avbB1 PRO 187 HD2 0.07 0.13 0.10 -0.04 3.68 3.94 1avbB1 PRO 187 HD3 0.06 0.18 -0.04 -0.04 3.65 3.81 1avbB1 LEU 188 H 0.15 0.37 0.01 -0.55 8.37 8.35 1avbB1 LEU 188 HA 0.01 0.04 0.24 -0.75 4.35 3.88 1avbB1 LEU 188 HB2 -0.12 0.01 0.07 -0.04 1.64 1.55 1avbB1 LEU 188 HB3 -0.07 0.06 -0.12 -0.04 1.64 1.47 1avbB1 LEU 188 HG -0.81 0.05 -0.05 -0.04 1.64 0.80 1avbB1 LEU 188 HD13 -0.32 0.01 -0.09 -0.04 0.93 0.49 1avbB1 LEU 188 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.67 1avbB1 GLU 189 H 0.08 0.08 -0.27 -0.55 8.60 7.94 1avbB1 GLU 189 HA 0.04 0.11 0.19 -0.75 4.29 3.87 1avbB1 GLU 189 HB2 0.05 0.01 0.00 -0.04 2.09 2.11 1avbB1 GLU 189 HB3 0.06 -0.02 0.01 -0.04 1.99 2.00 1avbB1 GLU 189 HG2 0.05 0.08 -0.42 -0.04 2.34 2.02 1avbB1 GLU 189 HG3 0.05 0.01 -0.12 -0.04 2.34 2.24 1avbB1 LYS 190 H 0.07 0.35 -0.48 -0.55 8.42 7.80 1avbB1 LYS 190 HA 0.07 0.17 0.83 -0.75 4.32 4.62 1avbB1 LYS 190 HB2 0.08 0.09 0.02 -0.04 1.87 2.01 1avbB1 LYS 190 HB3 0.08 -0.04 0.04 -0.04 1.79 1.84 1avbB1 LYS 190 HG2 0.05 0.01 -0.11 -0.04 1.46 1.37 1avbB1 LYS 190 HG3 0.06 -0.07 -0.06 -0.04 1.46 1.34 1avbB1 LYS 190 HD2 0.05 0.01 -0.01 -0.04 1.69 1.71 1avbB1 LYS 190 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 1avbB1 LYS 190 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 1avbB1 LYS 190 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.96 1avbB1 GLU 191 H 0.08 0.20 -0.07 -0.55 8.60 8.26 1avbB1 GLU 191 HA 0.15 0.17 0.84 -0.75 4.29 4.69 1avbB1 GLU 191 HB2 0.09 -0.03 -0.09 -0.04 2.09 2.02 1avbB1 GLU 191 HB3 0.13 -0.06 -0.09 -0.04 1.99 1.93 1avbB1 GLU 191 HG2 0.11 0.07 -0.14 -0.04 2.34 2.33 1avbB1 GLU 191 HG3 0.12 -0.06 -0.14 -0.04 2.34 2.22 1avbB1 VAL 192 H 0.05 0.53 0.01 -0.55 8.24 8.28 1avbB1 VAL 192 HA 0.10 0.18 0.80 -0.75 4.13 4.46 1avbB1 VAL 192 HB 0.01 -0.01 -0.03 -0.04 2.12 2.05 1avbB1 VAL 192 HG13 0.04 -0.02 -0.37 -0.04 0.97 0.58 1avbB1 VAL 192 HG23 0.00 0.06 -0.21 -0.04 0.95 0.77 1avbB1 GLU 193 H -0.04 0.17 0.05 -0.55 8.60 8.23 1avbB1 GLU 193 HA -0.15 0.11 0.48 -0.75 4.29 3.98 1avbB1 GLU 193 HB2 -0.01 0.21 0.17 -0.04 2.09 2.41 1avbB1 GLU 193 HB3 -0.04 -0.14 0.21 -0.04 1.99 1.98 1avbB1 GLU 193 HG2 -0.58 0.02 -0.02 -0.04 2.34 1.72 1avbB1 GLU 193 HG3 -0.15 0.08 0.08 -0.04 2.34 2.30 1avbB1 ASP 194 H 0.04 0.11 0.18 -0.55 8.40 8.18 1avbB1 ASP 194 HA 0.01 0.04 0.52 -0.75 4.63 4.44 1avbB1 ASP 194 HB2 0.28 -0.04 0.17 -0.04 2.71 3.08 1avbB1 ASP 194 HB3 0.10 0.12 0.17 -0.04 2.70 3.05 1avbB1 TRP 195 H 0.29 0.11 -0.07 -0.55 7.97 7.74 1avbB1 TRP 195 HA 0.03 0.25 0.95 -0.75 4.62 5.10 1avbB1 TRP 195 HB2 -0.01 -0.05 0.03 -0.04 3.23 3.16 1avbB1 TRP 195 HB3 -0.00 0.04 -0.08 -0.04 3.23 3.15 1avbB1 TRP 195 HD1 0.01 -0.09 -0.12 -0.04 7.22 6.98 1avbB1 TRP 195 HE1 0.01 -0.01 -0.03 -0.04 10.20 10.13 1avbB1 TRP 195 HE3 0.04 -0.01 -0.58 -0.04 7.59 7.01 1avbB1 TRP 195 HZ2 0.01 0.00 -0.05 -0.04 7.44 7.35 1avbB1 TRP 195 HZ3 0.06 0.15 -0.15 -0.04 7.13 7.15 1avbB1 TRP 195 HH2 0.03 0.02 -0.06 -0.04 7.19 7.14 1avbB1 VAL 196 H 0.15 0.59 0.30 -0.55 8.24 8.73 1avbB1 VAL 196 HA 0.02 0.19 0.88 -0.75 4.13 4.46 1avbB1 VAL 196 HB -0.06 0.08 0.06 -0.04 2.12 2.17 1avbB1 VAL 196 HG13 -0.00 -0.02 -0.37 -0.04 0.97 0.54 1avbB1 VAL 196 HG23 -0.04 -0.01 -0.23 -0.04 0.95 0.63 1avbB1 SER 197 H -0.13 0.70 0.22 -0.55 8.46 8.70 1avbB1 SER 197 HA 0.00 0.14 0.81 -0.75 4.49 4.70 1avbB1 SER 197 HB2 -0.47 0.05 -0.03 -0.04 3.95 3.46 1avbB1 SER 197 HB3 -0.21 0.06 -0.04 -0.04 3.93 3.70 1avbB1 VAL 198 H 0.09 0.20 0.18 -0.55 8.24 8.16 1avbB1 VAL 198 HA -0.13 0.38 1.13 -0.75 4.13 4.76 1avbB1 VAL 198 HB 0.03 0.01 0.06 -0.04 2.12 2.17 1avbB1 VAL 198 HG13 -0.27 -0.00 -0.14 -0.04 0.97 0.52 1avbB1 VAL 198 HG23 -0.15 -0.01 0.03 -0.04 0.95 0.77 1avbB1 GLY 199 H -0.46 0.53 0.35 -0.55 8.43 8.30 1avbB1 GLY 199 HA2 -0.70 -0.05 0.44 -0.51 4.01 3.19 1avbB1 GLY 199 HA3 -0.39 0.26 0.73 -0.51 4.01 4.10 1avbB1 PHE 200 H -0.56 0.61 0.42 -0.55 8.34 8.25 1avbB1 PHE 200 HA -0.34 0.36 1.23 -0.75 4.62 5.12 1avbB1 PHE 200 HB2 -0.43 -0.07 -0.01 -0.04 3.15 2.60 1avbB1 PHE 200 HB3 -0.35 0.01 0.13 -0.04 3.06 2.81 1avbB1 PHE 200 HD2 -0.55 0.06 -0.11 -0.04 7.28 6.64 1avbB1 PHE 200 HE2 -2.15 -0.01 -0.12 -0.04 7.38 5.06 1avbB1 PHE 200 HZ -1.83 0.01 -0.09 -0.04 7.32 5.37 1avbB1 SER 201 H -0.07 0.47 0.41 -0.55 8.46 8.73 1avbB1 SER 201 HA -0.16 0.26 0.94 -0.75 4.49 4.78 1avbB1 SER 201 HB2 -0.10 -0.01 -0.30 -0.04 3.95 3.50 1avbB1 SER 201 HB3 -0.10 -0.07 -0.10 -0.04 3.93 3.62 1avbB1 ALA 202 H -0.14 0.53 0.36 -0.55 8.40 8.60 1avbB1 ALA 202 HA -0.23 0.11 0.66 -0.75 4.34 4.13 1avbB1 ALA 202 HB3 -0.56 -0.01 0.02 -0.04 1.41 0.82 1avbB1 THR 203 H -0.23 0.36 0.30 -0.55 8.28 8.17 1avbB1 THR 203 HA -0.03 0.37 1.05 -0.75 4.39 5.03 1avbB1 THR 203 HB 0.05 -0.04 0.07 -0.04 4.32 4.35 1avbB1 THR 203 HG23 -0.05 -0.00 -0.24 -0.04 1.22 0.89 1avbB1 SER 204 H 0.11 0.68 0.29 -0.55 8.46 9.00 1avbB1 SER 204 HA 0.26 0.18 1.12 -0.75 4.49 5.30 1avbB1 SER 204 HB2 0.19 0.06 0.19 -0.04 3.95 4.34 1avbB1 SER 204 HB3 0.10 0.01 0.30 -0.04 3.93 4.30 1avbB1 GLY 205 H 0.02 0.42 0.27 -0.55 8.43 8.59 1avbB1 GLY 205 HA2 -0.20 -0.08 0.28 -0.51 4.01 3.50 1avbB1 GLY 205 HA3 -0.08 0.20 0.10 -0.51 4.01 3.73 1avbB1 SER 206 H 0.11 0.14 0.16 -0.55 8.46 8.32 1avbB1 SER 206 HA 0.11 0.09 0.49 -0.75 4.49 4.43 1avbB1 SER 206 HB2 0.12 0.01 0.05 -0.04 3.95 4.08 1avbB1 SER 206 HB3 0.10 0.05 0.11 -0.04 3.93 4.15 1avbB1 LYS 207 H 0.02 0.08 -0.26 -0.55 8.42 7.70 1avbB1 LYS 207 HA 0.02 0.27 0.89 -0.75 4.32 4.74 1avbB1 LYS 207 HB2 0.00 -0.05 -0.02 -0.04 1.87 1.76 1avbB1 LYS 207 HB3 0.01 -0.01 0.08 -0.04 1.79 1.83 1avbB1 LYS 207 HG2 0.03 0.16 -0.16 -0.04 1.46 1.44 1avbB1 LYS 207 HG3 0.03 -0.11 -0.30 -0.04 1.46 1.04 1avbB1 LYS 207 HD2 0.02 0.03 -0.02 -0.04 1.69 1.67 1avbB1 LYS 207 HD3 0.02 0.04 -0.05 -0.04 1.68 1.66 1avbB1 LYS 207 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.87 1avbB1 LYS 207 HE3 0.01 0.06 -0.02 -0.04 2.99 3.00 1avbB1 LYS 208 H 0.01 0.21 0.12 -0.55 8.42 8.21 1avbB1 LYS 208 HA 0.01 0.07 0.30 -0.75 4.32 3.94 1avbB1 LYS 208 HB2 0.00 0.07 0.01 -0.04 1.87 1.91 1avbB1 LYS 208 HB3 0.01 0.04 0.13 -0.04 1.79 1.92 1avbB1 LYS 208 HG2 0.01 0.01 0.11 -0.04 1.46 1.55 1avbB1 LYS 208 HG3 0.00 -0.15 0.07 -0.04 1.46 1.34 1avbB1 LYS 208 HD2 0.00 0.02 0.01 -0.04 1.69 1.69 1avbB1 LYS 208 HD3 0.00 0.03 -0.03 -0.04 1.68 1.64 1avbB1 LYS 208 HE2 0.00 0.03 0.00 -0.04 2.99 2.99 1avbB1 LYS 208 HE3 0.00 0.00 0.01 -0.04 2.99 2.97 1avbB1 GLU 209 H -0.00 0.06 -0.22 -0.55 8.60 7.89 1avbB1 GLU 209 HA -0.01 0.18 0.60 -0.75 4.29 4.31 1avbB1 GLU 209 HB2 -0.01 0.06 -0.06 -0.04 2.09 2.04 1avbB1 GLU 209 HB3 -0.01 0.03 0.09 -0.04 1.99 2.06 1avbB1 GLU 209 HG2 -0.00 0.06 -0.00 -0.04 2.34 2.36 1avbB1 GLU 209 HG3 -0.00 -0.08 -0.00 -0.04 2.34 2.22 1avbB1 THR 210 H -0.02 0.33 -0.25 -0.55 8.28 7.79 1avbB1 THR 210 HA -0.04 0.27 0.78 -0.75 4.39 4.64 1avbB1 THR 210 HB -0.13 -0.00 0.25 -0.04 4.32 4.39 1avbB1 THR 210 HG23 -0.04 0.06 -0.02 -0.04 1.22 1.18 1avbB1 THR 211 H -0.02 0.21 -0.27 -0.55 8.28 7.65 1avbB1 THR 211 HA 0.00 -0.00 0.67 -0.75 4.39 4.31 1avbB1 THR 211 HB 0.00 0.05 0.01 -0.04 4.32 4.34 1avbB1 THR 211 HG23 0.01 0.06 -0.22 -0.04 1.22 1.03 1avbB1 GLU 212 H -0.00 0.35 0.34 -0.55 8.60 8.73 1avbB1 GLU 212 HA -0.08 0.17 0.61 -0.75 4.29 4.24 1avbB1 GLU 212 HB2 -0.18 -0.02 -0.15 -0.04 2.09 1.70 1avbB1 GLU 212 HB3 -0.08 0.00 -0.14 -0.04 1.99 1.73 1avbB1 GLU 212 HG2 -0.01 0.16 0.06 -0.04 2.34 2.51 1avbB1 GLU 212 HG3 -0.52 0.03 -0.35 -0.04 2.34 1.46 1avbB1 THR 213 H -0.16 0.43 0.24 -0.55 8.28 8.24 1avbB1 THR 213 HA -0.08 0.21 0.82 -0.75 4.39 4.59 1avbB1 THR 213 HB -0.04 -0.02 -0.01 -0.04 4.32 4.21 1avbB1 THR 213 HG23 -0.03 0.07 -0.09 -0.04 1.22 1.13 1avbB1 HIS 214 H 0.04 0.15 0.04 -0.55 8.41 8.10 1avbB1 HIS 214 HA -0.05 0.21 0.86 -0.75 4.63 4.90 1avbB1 HIS 214 HB2 -0.10 -0.09 0.11 -0.04 3.26 3.14 1avbB1 HIS 214 HB3 -0.15 0.04 -0.04 -0.04 3.20 3.00 1avbB1 HIS 214 HD2 -0.10 -0.06 -0.33 -0.04 6.97 6.43 1avbB1 HIS 214 HE1 0.01 0.03 -0.20 -0.04 7.75 7.54 1avbB1 ASN 215 H -0.00 0.64 0.25 -0.55 8.53 8.87 1avbB1 ASN 215 HA -0.11 0.38 1.20 -0.75 4.76 5.48 1avbB1 ASN 215 HB2 -0.01 -0.00 0.06 -0.04 2.88 2.88 1avbB1 ASN 215 HB3 -0.04 0.04 -0.10 -0.04 2.79 2.65 1avbB1 ASN 215 HD21 0.02 -0.01 -0.11 -0.04 7.03 6.89 1avbB1 ASN 215 HD22 0.05 0.02 -0.11 -0.04 7.74 7.66 1avbB1 VAL 216 H -0.29 0.58 0.37 -0.55 8.24 8.35 1avbB1 VAL 216 HA -0.11 0.20 1.06 -0.75 4.13 4.53 1avbB1 VAL 216 HB -0.70 -0.07 0.14 -0.04 2.12 1.45 1avbB1 VAL 216 HG13 -0.22 0.01 -0.04 -0.04 0.97 0.68 1avbB1 VAL 216 HG23 -1.02 0.00 -0.12 -0.04 0.95 -0.23 1avbB1 LEU 217 H 0.04 0.66 0.32 -0.55 8.37 8.84 1avbB1 LEU 217 HA -0.14 0.11 0.90 -0.75 4.35 4.46 1avbB1 LEU 217 HB2 -0.04 -0.00 -0.02 -0.04 1.64 1.53 1avbB1 LEU 217 HB3 -0.32 0.03 0.02 -0.04 1.64 1.34 1avbB1 LEU 217 HG -0.08 0.02 -0.25 -0.04 1.64 1.29 1avbB1 LEU 217 HD13 -0.09 0.01 -0.16 -0.04 0.93 0.64 1avbB1 LEU 217 HD23 -0.41 -0.01 -0.36 -0.04 0.89 0.07 1avbB1 SER 218 H 0.27 0.22 0.34 -0.55 8.46 8.74 1avbB1 SER 218 HA 0.11 0.26 0.52 -0.75 4.49 4.64 1avbB1 SER 218 HB2 0.11 0.03 0.12 -0.04 3.95 4.17 1avbB1 SER 218 HB3 0.10 0.19 0.02 -0.04 3.93 4.21 1avbB1 TRP 219 H 0.17 0.58 0.23 -0.55 7.97 8.41 1avbB1 TRP 219 HA 0.29 0.28 0.98 -0.75 4.62 5.41 1avbB1 TRP 219 HB2 0.48 0.05 -0.27 -0.04 3.23 3.45 1avbB1 TRP 219 HB3 0.23 -0.06 -0.04 -0.04 3.23 3.32 1avbB1 TRP 219 HD1 0.48 0.22 0.06 -0.04 7.22 7.94 1avbB1 TRP 219 HE1 0.34 -0.01 -0.11 -0.04 10.20 10.38 1avbB1 TRP 219 HE3 0.60 -0.04 -0.13 -0.04 7.59 7.99 1avbB1 TRP 219 HZ2 0.21 -0.02 -0.19 -0.04 7.44 7.41 1avbB1 TRP 219 HZ3 0.28 -0.00 -0.15 -0.04 7.13 7.22 1avbB1 TRP 219 HH2 0.12 0.13 -0.07 -0.04 7.19 7.33 1avbB1 SER 220 H 0.31 0.75 0.47 -0.55 8.46 9.45 1avbB1 SER 220 HA -0.30 0.23 1.07 -0.75 4.49 4.73 1avbB1 SER 220 HB2 -0.13 0.07 0.18 -0.04 3.95 4.03 1avbB1 SER 220 HB3 -0.03 -0.06 0.09 -0.04 3.93 3.88 1avbB1 PHE 221 H -0.70 0.60 0.47 -0.55 8.34 8.15 1avbB1 PHE 221 HA -0.25 0.26 1.09 -0.75 4.62 4.97 1avbB1 PHE 221 HB2 -0.73 0.00 -0.13 -0.04 3.15 2.25 1avbB1 PHE 221 HB3 -2.18 -0.06 0.05 -0.04 3.06 0.84 1avbB1 PHE 221 HD2 -0.09 -0.03 -0.18 -0.04 7.28 6.94 1avbB1 PHE 221 HE2 -0.15 -0.01 -0.12 -0.04 7.38 7.06 1avbB1 PHE 221 HZ -0.35 0.01 -0.12 -0.04 7.32 6.81 1avbB1 SER 222 H -0.88 0.61 0.43 -0.55 8.46 8.07 1avbB1 SER 222 HA -0.18 0.23 0.96 -0.75 4.49 4.74 1avbB1 SER 222 HB2 -0.18 0.00 -0.06 -0.04 3.95 3.68 1avbB1 SER 222 HB3 -0.20 -0.05 0.12 -0.04 3.93 3.76 1avbB1 SER 223 H -0.03 0.66 0.46 -0.55 8.46 9.00 1avbB1 SER 223 HA -0.07 0.27 1.13 -0.75 4.49 5.07 1avbB1 SER 223 HB2 0.06 0.09 0.12 -0.04 3.95 4.18 1avbB1 SER 223 HB3 0.11 -0.05 0.03 -0.04 3.93 3.98 1avbB1 ASN 224 H -0.06 0.60 0.38 -0.55 8.53 8.91 1avbB1 ASN 224 HA 0.11 0.04 0.52 -0.75 4.76 4.67 1avbB1 ASN 224 HB2 0.05 0.10 0.05 -0.04 2.88 3.04 1avbB1 ASN 224 HB3 0.04 0.07 0.16 -0.04 2.79 3.02 1avbB1 ASN 224 HD21 -0.04 -0.03 -0.09 -0.04 7.03 6.83 1avbB1 ASN 224 HD22 -0.02 0.02 -0.21 -0.04 7.74 7.49 1avbB1 PHE 225 H 0.36 0.14 0.10 -0.55 8.34 8.40 1avbB1 PHE 225 HA 0.00 0.15 0.74 -0.75 4.62 4.76 1avbB1 PHE 225 HB2 -0.00 -0.01 0.01 -0.04 3.15 3.10 1avbB1 PHE 225 HB3 -0.00 0.05 -0.09 -0.04 3.06 2.98 1avbB1 PHE 225 HD2 -0.02 -0.02 -0.24 -0.04 7.28 6.96 1avbB1 PHE 225 HE2 -0.10 0.13 -0.09 -0.04 7.38 7.28 1avbB1 PHE 225 HZ -0.21 -0.08 -0.57 -0.04 7.32 6.42 1avbB1 ILE 226 H 0.07 0.37 0.09 -0.55 8.25 8.23 1avbB1 ILE 226 HA 0.06 0.19 0.50 -0.75 4.18 4.17 1avbB1 ILE 226 HB -0.01 0.00 -0.03 -0.04 1.89 1.81 1avbB1 ILE 226 HG12 0.02 0.01 -0.01 -0.04 1.49 1.46 1avbB1 ILE 226 HG13 0.03 0.16 -0.69 -0.04 1.21 0.66 1avbB1 ILE 226 HG23 -0.00 0.00 0.03 -0.04 0.93 0.92 1avbB1 ILE 226 HD13 -0.02 -0.01 -0.09 -0.04 0.88 0.72