============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 29 rings ring int. center anis. iso. PHE 10 1.000 -23.012 8.513 3.161 -99.200 -91.000 TRP 35 1.040 -8.867 8.094 14.807 -99.200 -91.000 TRP6 35 1.020 -10.416 9.067 13.302 -99.200 -91.000 TYR 36 0.840 -13.535 2.041 19.254 -99.200 -91.000 TYR 49 0.840 -3.400 2.904 22.631 -99.200 -91.000 TYR 50 0.840 -3.928 7.710 26.075 -99.200 -91.000 TYR 55 0.840 -4.782 -2.580 21.774 -99.200 -91.000 PHE 62 1.000 -6.151 -0.398 9.044 -99.200 -91.000 TYR 67 0.840 -2.297 18.136 22.351 -99.200 -91.000 PHE 71 1.000 -7.667 14.908 18.070 -99.200 -91.000 PHE 73 1.000 -8.360 5.356 10.390 -99.200 -91.000 TYR 86 0.840 -12.259 2.169 8.743 -99.200 -91.000 PHE 87 1.000 -18.922 4.402 13.708 -99.200 -91.000 PHE 92 1.000 -9.218 16.580 28.111 -99.200 -91.000 PHE 98 1.000 -18.524 5.806 20.063 -99.200 -91.000 PHE 118 1.000 -36.013 -17.460 -9.137 -99.200 -91.000 PHE 135 1.000 -33.698 -14.030 -5.609 -99.200 -91.000 PHE 139 1.000 -26.628 -4.451 -8.779 -99.200 -91.000 TYR 140 0.840 -18.672 -0.582 -8.087 -99.200 -91.000 TRP 148 1.040 -41.100 -5.710 -10.633 -99.200 -91.000 TRP6 148 1.020 -41.264 -8.057 -10.877 -99.200 -91.000 TRP 163 1.040 -29.620 -1.680 -4.227 -99.200 -91.000 TRP6 163 1.020 -31.712 -0.601 -4.472 -99.200 -91.000 TYR 173 0.840 -23.040 -1.996 -3.941 -99.200 -91.000 TYR 186 0.840 -49.295 -15.490 -10.542 -99.200 -91.000 HIS 189 0.900 -53.342 -8.059 -14.768 -99.200 -91.000 TYR 192 0.840 -47.595 -11.468 -13.535 -99.200 -91.000 HIS 198 0.900 -25.197 -1.499 -13.529 -99.200 -91.000 PHE 209 1.000 -43.619 -15.522 -14.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2q8bL1 SER 1 HA -0.00 -0.04 0.21 -0.75 4.49 3.90 2q8bL1 SER 1 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 2q8bL1 SER 1 HB3 0.00 -0.00 -0.07 -0.04 3.93 3.81 2q8bL1 ILE 2 H -0.00 0.21 0.05 -0.55 8.25 7.96 2q8bL1 ILE 2 HA 0.01 0.09 0.79 -0.75 4.18 4.31 2q8bL1 ILE 2 HB -0.00 0.05 0.09 -0.04 1.89 1.99 2q8bL1 ILE 2 HG12 0.03 -0.04 -0.07 -0.04 1.49 1.37 2q8bL1 ILE 2 HG13 0.02 0.07 -0.17 -0.04 1.21 1.09 2q8bL1 ILE 2 HG23 -0.00 -0.05 -0.19 -0.04 0.93 0.65 2q8bL1 ILE 2 HD13 0.08 0.01 -0.13 -0.04 0.88 0.79 2q8bL1 VAL 3 H 0.01 0.13 0.15 -0.55 8.24 7.97 2q8bL1 VAL 3 HA 0.00 0.17 0.70 -0.75 4.13 4.24 2q8bL1 VAL 3 HB 0.01 -0.04 0.10 -0.04 2.12 2.15 2q8bL1 VAL 3 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 2q8bL1 VAL 3 HG23 0.01 0.03 -0.06 -0.04 0.95 0.89 2q8bL1 MET 4 H 0.00 0.28 0.05 -0.55 8.47 8.26 2q8bL1 MET 4 HA -0.00 0.24 0.80 -0.75 4.52 4.80 2q8bL1 MET 4 HB2 -0.03 0.10 -0.26 -0.04 2.15 1.93 2q8bL1 MET 4 HB3 -0.07 -0.07 -0.21 -0.04 2.03 1.64 2q8bL1 MET 4 HG2 -0.06 0.04 -0.34 -0.04 2.63 2.23 2q8bL1 MET 4 HG3 -0.13 0.08 -0.19 -0.04 2.56 2.28 2q8bL1 MET 4 HE3 -0.24 -0.01 -0.28 -0.04 2.10 1.53 2q8bL1 THR 5 H 0.03 0.86 0.19 -0.55 8.28 8.81 2q8bL1 THR 5 HA 0.03 0.07 0.69 -0.75 4.39 4.42 2q8bL1 THR 5 HB 0.04 -0.02 0.20 -0.04 4.32 4.50 2q8bL1 THR 5 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 2q8bL1 GLN 6 H 0.04 0.10 0.30 -0.55 8.47 8.36 2q8bL1 GLN 6 HA 0.10 0.28 0.91 -0.75 4.36 4.91 2q8bL1 GLN 6 HB2 0.05 -0.12 0.10 -0.04 2.15 2.14 2q8bL1 GLN 6 HB3 0.04 -0.04 0.13 -0.04 2.02 2.11 2q8bL1 GLN 6 HG2 0.10 0.19 -0.37 -0.04 2.40 2.27 2q8bL1 GLN 6 HG3 0.22 0.09 -0.09 -0.04 2.39 2.56 2q8bL1 GLN 6 HE21 0.06 0.52 -0.12 -0.04 6.97 7.38 2q8bL1 GLN 6 HE22 0.17 0.08 -0.26 -0.04 7.69 7.64 2q8bL1 THR 7 H 0.12 0.78 0.38 -0.55 8.28 9.01 2q8bL1 THR 7 HA 0.01 0.01 0.84 -0.75 4.39 4.50 2q8bL1 THR 7 HB 0.06 0.04 0.03 -0.04 4.32 4.42 2q8bL1 THR 7 HG23 0.04 -0.02 -0.12 -0.04 1.22 1.08 2q8bL1 PRO 8 HA -0.01 0.04 0.45 -0.51 4.44 4.41 2q8bL1 PRO 8 HB2 0.01 0.05 0.06 -0.04 2.28 2.35 2q8bL1 PRO 8 HB3 0.02 0.00 0.14 -0.04 2.02 2.14 2q8bL1 PRO 8 HG2 0.03 0.06 -0.13 -0.04 2.03 1.95 2q8bL1 PRO 8 HG3 0.03 0.04 0.09 -0.04 2.03 2.14 2q8bL1 PRO 8 HD2 0.04 0.05 0.24 -0.04 3.68 3.96 2q8bL1 PRO 8 HD3 0.04 0.21 0.42 -0.04 3.65 4.27 2q8bL1 LYS 9 H -0.15 0.07 0.20 -0.55 8.42 7.98 2q8bL1 LYS 9 HA -0.27 0.37 0.62 -0.75 4.32 4.29 2q8bL1 LYS 9 HB2 -0.68 -0.08 0.18 -0.04 1.87 1.25 2q8bL1 LYS 9 HB3 -1.01 0.02 0.06 -0.04 1.79 0.82 2q8bL1 PHE 10 H -0.15 0.08 0.06 -0.55 8.34 7.78 2q8bL1 PHE 10 HA 0.03 0.30 0.95 -0.75 4.62 5.14 2q8bL1 PHE 10 HB2 0.02 -0.04 0.07 -0.04 3.15 3.16 2q8bL1 PHE 10 HB3 0.02 0.03 0.03 -0.04 3.06 3.10 2q8bL1 PHE 10 HD2 0.01 0.04 0.01 -0.04 7.28 7.30 2q8bL1 PHE 10 HE2 0.00 0.01 -0.02 -0.04 7.38 7.33 2q8bL1 PHE 10 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2q8bL1 LEU 11 H 0.17 0.60 0.13 -0.55 8.37 8.72 2q8bL1 LEU 11 HA 0.09 0.20 0.89 -0.75 4.35 4.78 2q8bL1 LEU 11 HB2 0.06 0.04 -0.24 -0.04 1.64 1.46 2q8bL1 LEU 11 HB3 0.07 -0.03 -0.03 -0.04 1.64 1.61 2q8bL1 LEU 11 HG 0.04 -0.04 -0.25 -0.04 1.64 1.35 2q8bL1 LEU 11 HD13 0.04 0.02 0.04 -0.04 0.93 0.99 2q8bL1 LEU 11 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.80 2q8bL1 PRO 12 HA 0.10 0.19 0.93 -0.51 4.44 5.15 2q8bL1 PRO 12 HB2 0.09 0.01 -0.02 -0.04 2.28 2.32 2q8bL1 PRO 12 HB3 0.10 -0.01 0.07 -0.04 2.02 2.14 2q8bL1 PRO 12 HG2 0.06 0.03 0.11 -0.04 2.03 2.19 2q8bL1 PRO 12 HG3 0.07 0.01 0.05 -0.04 2.03 2.12 2q8bL1 PRO 12 HD2 0.07 0.13 0.23 -0.04 3.68 4.07 2q8bL1 PRO 12 HD3 0.11 0.13 -0.05 -0.04 3.65 3.79 2q8bL1 VAL 13 H 0.07 0.76 0.41 -0.55 8.24 8.93 2q8bL1 VAL 13 HA 0.03 0.12 0.81 -0.75 4.13 4.34 2q8bL1 VAL 13 HB 0.01 0.05 -0.09 -0.04 2.12 2.05 2q8bL1 VAL 13 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 2q8bL1 VAL 13 HG23 0.04 -0.00 -0.13 -0.04 0.95 0.81 2q8bL1 SER 14 H 0.01 0.13 0.16 -0.55 8.46 8.22 2q8bL1 SER 14 HA -0.00 0.26 0.79 -0.75 4.49 4.79 2q8bL1 SER 14 HB2 -0.00 -0.05 0.02 -0.04 3.95 3.89 2q8bL1 SER 14 HB3 -0.01 0.08 -0.01 -0.04 3.93 3.96 2q8bL1 ALA 15 H -0.02 0.25 0.13 -0.55 8.40 8.22 2q8bL1 ALA 15 HA -0.02 0.12 0.36 -0.75 4.34 4.04 2q8bL1 ALA 15 HB3 -0.02 -0.01 0.11 -0.04 1.41 1.44 2q8bL1 GLY 16 H -0.03 0.26 0.33 -0.55 8.43 8.44 2q8bL1 GLY 16 HA2 -0.04 -0.03 0.31 -0.51 4.01 3.74 2q8bL1 GLY 16 HA3 -0.03 0.10 0.70 -0.51 4.01 4.27 2q8bL1 ASP 17 H -0.02 0.54 0.09 -0.55 8.40 8.46 2q8bL1 ASP 17 HA -0.03 0.04 0.53 -0.75 4.63 4.42 2q8bL1 ASP 17 HB2 -0.02 0.03 0.12 -0.04 2.71 2.80 2q8bL1 ASP 17 HB3 -0.02 0.13 0.14 -0.04 2.70 2.91 2q8bL1 ARG 18 H -0.04 0.05 0.22 -0.55 8.46 8.13 2q8bL1 ARG 18 HA -0.09 0.36 0.80 -0.75 4.34 4.65 2q8bL1 ARG 18 HB2 -0.06 0.03 0.17 -0.04 1.90 2.00 2q8bL1 ARG 18 HB3 -0.05 -0.11 0.10 -0.04 1.80 1.70 2q8bL1 ARG 18 HG2 -0.09 -0.03 -0.26 -0.04 1.67 1.25 2q8bL1 ARG 18 HG3 -0.11 0.11 0.07 -0.04 1.67 1.69 2q8bL1 ARG 18 HD2 -0.06 -0.06 -0.04 -0.04 3.22 3.01 2q8bL1 ARG 18 HD3 -0.09 -0.03 -0.07 -0.04 3.22 2.99 2q8bL1 VAL 19 H -0.13 0.72 0.24 -0.55 8.24 8.52 2q8bL1 VAL 19 HA -0.05 0.15 0.87 -0.75 4.13 4.36 2q8bL1 VAL 19 HB -0.12 -0.07 0.13 -0.04 2.12 2.02 2q8bL1 VAL 19 HG13 -0.06 0.01 -0.23 -0.04 0.97 0.64 2q8bL1 VAL 19 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.72 2q8bL1 THR 20 H -0.04 0.23 0.07 -0.55 8.28 7.99 2q8bL1 THR 20 HA -0.10 0.34 1.00 -0.75 4.39 4.87 2q8bL1 THR 20 HB -0.03 -0.03 0.09 -0.04 4.32 4.31 2q8bL1 THR 20 HG23 -0.04 -0.01 -0.16 -0.04 1.22 0.97 2q8bL1 ILE 21 H -0.04 0.72 0.28 -0.55 8.25 8.67 2q8bL1 ILE 21 HA 0.06 0.28 1.02 -0.75 4.18 4.79 2q8bL1 ILE 21 HB 0.03 -0.07 0.05 -0.04 1.89 1.85 2q8bL1 ILE 21 HG12 0.05 0.10 -0.13 -0.04 1.49 1.47 2q8bL1 ILE 21 HG13 0.04 -0.12 -0.36 -0.04 1.21 0.73 2q8bL1 ILE 21 HG23 0.26 0.01 -0.23 -0.04 0.93 0.93 2q8bL1 ILE 21 HD13 0.01 -0.01 -0.15 -0.04 0.88 0.69 2q8bL1 ILE 22 H 0.13 0.79 0.40 -0.55 8.25 9.02 2q8bL1 ILE 22 HA 0.23 0.23 1.11 -0.75 4.18 4.99 2q8bL1 ILE 22 HB 0.09 0.01 0.12 -0.04 1.89 2.07 2q8bL1 ILE 22 HG12 0.06 -0.04 -0.09 -0.04 1.49 1.38 2q8bL1 ILE 22 HG13 0.08 0.04 -0.15 -0.04 1.21 1.13 2q8bL1 ILE 22 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.84 2q8bL1 ILE 22 HD13 0.04 -0.01 -0.20 -0.04 0.88 0.66 2q8bL1 CYS 23 H 0.39 0.89 0.37 -0.55 8.50 9.61 2q8bL1 CYS 23 HA 0.17 0.22 0.83 -0.75 4.58 5.04 2q8bL1 CYS 23 HB2 0.26 -0.02 -0.19 -0.04 2.97 2.98 2q8bL1 CYS 23 HB3 0.23 0.01 0.02 -0.04 2.97 3.19 2q8bL1 LYS 24 H 0.10 0.62 0.18 -0.55 8.42 8.76 2q8bL1 LYS 24 HA 0.13 0.30 1.00 -0.75 4.32 5.00 2q8bL1 LYS 24 HB2 0.07 0.08 0.15 -0.04 1.87 2.13 2q8bL1 LYS 24 HB3 0.05 -0.02 -0.01 -0.04 1.79 1.77 2q8bL1 LYS 24 HG2 0.07 -0.02 -0.09 -0.04 1.46 1.38 2q8bL1 LYS 24 HG3 0.05 -0.02 -0.05 -0.04 1.46 1.40 2q8bL1 LYS 24 HD2 0.04 0.03 -0.11 -0.04 1.69 1.61 2q8bL1 LYS 24 HD3 0.04 0.03 -0.10 -0.04 1.68 1.61 2q8bL1 LYS 24 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.88 2q8bL1 LYS 24 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 2q8bL1 ALA 25 H 0.15 0.65 0.34 -0.55 8.40 9.00 2q8bL1 ALA 25 HA 0.03 0.18 0.85 -0.75 4.34 4.64 2q8bL1 ALA 25 HB3 0.07 -0.02 0.14 -0.04 1.41 1.56 2q8bL1 SER 26 H 0.02 0.49 0.33 -0.55 8.46 8.75 2q8bL1 SER 26 HA 0.02 0.07 0.43 -0.75 4.49 4.25 2q8bL1 SER 26 HB2 0.01 0.01 0.15 -0.04 3.95 4.07 2q8bL1 SER 26 HB3 0.01 0.04 0.20 -0.04 3.93 4.15 2q8bL1 GLN 27 H 0.01 0.10 -0.09 -0.55 8.47 7.95 2q8bL1 GLN 27 HA 0.01 0.17 0.67 -0.75 4.36 4.45 2q8bL1 GLN 27 HB2 0.03 -0.02 -0.05 -0.04 2.15 2.06 2q8bL1 GLN 27 HB3 0.03 0.01 0.05 -0.04 2.02 2.06 2q8bL1 GLN 27 HG2 0.02 0.02 0.03 -0.04 2.40 2.42 2q8bL1 GLN 27 HG3 0.02 -0.04 -0.32 -0.04 2.39 2.01 2q8bL1 GLN 27 HE21 0.02 0.07 -0.09 -0.04 6.97 6.93 2q8bL1 GLN 27 HE22 0.02 -0.01 -0.06 -0.04 7.69 7.60 2q8bL1 SER 28 H -0.02 0.12 0.07 -0.55 8.46 8.08 2q8bL1 SER 28 HA -0.10 0.11 0.38 -0.75 4.49 4.12 2q8bL1 SER 28 HB2 -0.09 0.03 0.10 -0.04 3.95 3.95 2q8bL1 SER 28 HB3 -0.08 0.03 0.15 -0.04 3.93 3.99 2q8bL1 VAL 29 H -0.13 0.64 0.28 -0.55 8.24 8.49 2q8bL1 VAL 29 HA -0.49 0.19 0.83 -0.75 4.13 3.91 2q8bL1 VAL 29 HB -0.09 -0.12 0.18 -0.04 2.12 2.05 2q8bL1 VAL 29 HG13 0.00 0.04 -0.15 -0.04 0.97 0.83 2q8bL1 VAL 29 HG23 -0.10 0.05 -0.08 -0.04 0.95 0.77 2q8bL1 SER 30 H -0.58 0.07 -0.06 -0.55 8.46 7.35 2q8bL1 SER 30 HA -0.75 0.04 0.35 -0.75 4.49 3.37 2q8bL1 SER 30 HB2 -0.72 0.08 -0.07 -0.04 3.95 3.19 2q8bL1 SER 30 HB3 -0.19 -0.00 0.11 -0.04 3.93 3.81 2q8bL1 ASN 31 H 0.11 0.12 0.22 -0.55 8.53 8.44 2q8bL1 ASN 31 HA 0.36 0.25 0.82 -0.75 4.76 5.43 2q8bL1 ASN 31 HB2 0.29 0.16 0.10 -0.04 2.88 3.39 2q8bL1 ASN 31 HB3 0.43 -0.02 0.03 -0.04 2.79 3.19 2q8bL1 ASN 31 HD21 -0.20 -0.01 0.01 -0.04 7.03 6.79 2q8bL1 ASN 31 HD22 0.06 0.10 0.06 -0.04 7.74 7.92 2q8bL1 ASP 32 H 0.08 0.38 0.11 -0.55 8.40 8.43 2q8bL1 ASP 32 HA 0.18 0.03 0.43 -0.75 4.63 4.52 2q8bL1 ASP 32 HB2 0.32 -0.00 0.10 -0.04 2.71 3.09 2q8bL1 ASP 32 HB3 0.18 -0.04 0.24 -0.04 2.70 3.04 2q8bL1 VAL 33 H -0.02 0.47 0.21 -0.55 8.24 8.34 2q8bL1 VAL 33 HA -0.33 0.31 1.02 -0.75 4.13 4.38 2q8bL1 VAL 33 HB -0.50 -0.01 -0.11 -0.04 2.12 1.46 2q8bL1 VAL 33 HG13 -0.65 0.01 -0.23 -0.04 0.97 0.06 2q8bL1 VAL 33 HG23 -1.24 -0.02 -0.38 -0.04 0.95 -0.73 2q8bL1 VAL 34 H -0.29 0.54 0.26 -0.55 8.24 8.20 2q8bL1 VAL 34 HA -0.05 0.26 1.08 -0.75 4.13 4.67 2q8bL1 VAL 34 HB -0.34 0.06 0.06 -0.04 2.12 1.85 2q8bL1 VAL 34 HG13 -0.10 -0.04 -0.05 -0.04 0.97 0.74 2q8bL1 VAL 34 HG23 -0.10 0.01 -0.12 -0.04 0.95 0.70 2q8bL1 TRP 35 H 0.10 0.69 0.36 -0.55 7.97 8.59 2q8bL1 TRP 35 HA -0.03 0.35 1.03 -0.75 4.62 5.22 2q8bL1 TRP 35 HB2 0.09 -0.11 0.10 -0.04 3.23 3.28 2q8bL1 TRP 35 HB3 -0.23 0.04 -0.06 -0.04 3.23 2.95 2q8bL1 TRP 35 HD1 0.12 -0.01 -0.30 -0.04 7.22 6.99 2q8bL1 TRP 35 HE1 0.18 0.04 -0.22 -0.04 10.20 10.16 2q8bL1 TRP 35 HE3 -0.32 0.05 -0.29 -0.04 7.59 6.99 2q8bL1 TRP 35 HZ2 0.19 0.01 -0.41 -0.04 7.44 7.19 2q8bL1 TRP 35 HZ3 -0.05 -0.01 -0.32 -0.04 7.13 6.71 2q8bL1 TRP 35 HH2 0.10 0.00 -0.43 -0.04 7.19 6.82 2q8bL1 TYR 36 H 0.32 0.69 0.30 -0.55 8.29 9.04 2q8bL1 TYR 36 HA 0.09 0.21 1.03 -0.75 4.56 5.13 2q8bL1 TYR 36 HB2 0.22 -0.02 0.02 -0.04 3.06 3.24 2q8bL1 TYR 36 HB3 0.10 0.02 -0.16 -0.04 2.98 2.90 2q8bL1 TYR 36 HD2 0.08 0.04 -0.52 -0.04 7.15 6.71 2q8bL1 TYR 36 HE2 -0.04 -0.00 -0.21 -0.04 6.85 6.56 2q8bL1 GLN 37 H 0.12 0.68 0.32 -0.55 8.47 9.05 2q8bL1 GLN 37 HA -0.41 0.22 0.92 -0.75 4.36 4.34 2q8bL1 GLN 37 HB2 -0.07 -0.01 -0.05 -0.04 2.15 1.98 2q8bL1 GLN 37 HB3 -0.08 0.01 0.13 -0.04 2.02 2.04 2q8bL1 GLN 37 HG2 -0.18 -0.05 -0.34 -0.04 2.40 1.79 2q8bL1 GLN 37 HG3 -0.56 0.05 -0.13 -0.04 2.39 1.71 2q8bL1 GLN 37 HE21 0.25 -0.06 -0.10 -0.04 6.97 7.01 2q8bL1 GLN 37 HE22 0.36 0.07 -0.10 -0.04 7.69 7.97 2q8bL1 GLN 38 H -0.19 0.76 0.23 -0.55 8.47 8.73 2q8bL1 GLN 38 HA -0.03 0.19 0.87 -0.75 4.36 4.63 2q8bL1 GLN 38 HB2 0.07 -0.09 -0.07 -0.04 2.15 2.03 2q8bL1 GLN 38 HB3 0.12 -0.03 0.15 -0.04 2.02 2.22 2q8bL1 GLN 38 HG2 0.00 0.02 -0.23 -0.04 2.40 2.16 2q8bL1 GLN 38 HG3 -0.03 0.15 -0.22 -0.04 2.39 2.25 2q8bL1 GLN 38 HE21 -0.10 -0.09 -0.02 -0.04 6.97 6.72 2q8bL1 GLN 38 HE22 -0.06 0.38 0.06 -0.04 7.69 8.02 2q8bL1 LYS 39 H -0.04 0.16 -0.00 -0.55 8.42 7.98 2q8bL1 LYS 39 HA -0.03 0.18 0.77 -0.75 4.32 4.49 2q8bL1 LYS 39 HB2 -0.01 -0.07 0.03 -0.04 1.87 1.78 2q8bL1 LYS 39 HB3 -0.00 0.09 0.12 -0.04 1.79 1.95 2q8bL1 LYS 39 HG2 -0.02 0.10 -0.09 -0.04 1.46 1.40 2q8bL1 LYS 39 HG3 -0.03 -0.09 -0.06 -0.04 1.46 1.25 2q8bL1 PRO 40 HA 0.01 -0.02 0.39 -0.51 4.44 4.31 2q8bL1 PRO 40 HB2 0.01 0.01 0.03 -0.04 2.28 2.28 2q8bL1 PRO 40 HB3 0.01 -0.00 0.11 -0.04 2.02 2.10 2q8bL1 PRO 40 HG2 0.00 0.01 0.12 -0.04 2.03 2.12 2q8bL1 PRO 40 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 2q8bL1 PRO 40 HD2 0.00 0.22 0.28 -0.04 3.68 4.13 2q8bL1 PRO 40 HD3 0.01 0.12 0.17 -0.04 3.65 3.91 2q8bL1 GLY 41 H -0.00 0.13 0.18 -0.55 8.43 8.19 2q8bL1 GLY 41 HA2 -0.01 -0.03 0.34 -0.51 4.01 3.80 2q8bL1 GLY 41 HA3 -0.01 0.06 0.43 -0.51 4.01 3.98 2q8bL1 GLN 42 H -0.01 0.45 -0.26 -0.55 8.47 8.10 2q8bL1 GLN 42 HA -0.02 0.11 0.83 -0.75 4.36 4.52 2q8bL1 GLN 42 HB2 -0.02 0.03 -0.04 -0.04 2.15 2.09 2q8bL1 GLN 42 HB3 -0.02 0.01 0.08 -0.04 2.02 2.06 2q8bL1 GLN 42 HG2 -0.01 -0.03 -0.09 -0.04 2.40 2.23 2q8bL1 GLN 42 HG3 -0.01 0.11 -0.27 -0.04 2.39 2.18 2q8bL1 GLN 42 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.88 2q8bL1 GLN 42 HE22 -0.00 0.05 -0.06 -0.04 7.69 7.63 2q8bL1 SER 43 H -0.03 0.06 0.13 -0.55 8.46 8.07 2q8bL1 SER 43 HA -0.07 0.09 0.61 -0.75 4.49 4.36 2q8bL1 SER 43 HB2 -0.04 -0.02 0.04 -0.04 3.95 3.89 2q8bL1 SER 43 HB3 -0.06 0.08 0.08 -0.04 3.93 3.98 2q8bL1 PRO 44 HA -0.01 0.20 0.54 -0.51 4.44 4.67 2q8bL1 PRO 44 HB2 -0.36 -0.04 -0.09 -0.04 2.28 1.76 2q8bL1 PRO 44 HB3 -0.14 -0.01 -0.10 -0.04 2.02 1.72 2q8bL1 PRO 44 HG2 -0.39 0.01 0.02 -0.04 2.03 1.63 2q8bL1 PRO 44 HG3 -0.23 0.06 0.01 -0.04 2.03 1.83 2q8bL1 PRO 44 HD2 -0.16 0.04 0.19 -0.04 3.68 3.71 2q8bL1 PRO 44 HD3 -0.14 0.16 0.20 -0.04 3.65 3.84 2q8bL1 LYS 45 H 0.07 0.70 0.37 -0.55 8.42 9.01 2q8bL1 LYS 45 HA 0.07 0.12 0.86 -0.75 4.32 4.61 2q8bL1 LYS 45 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.89 2q8bL1 LYS 45 HB3 -0.00 0.05 0.01 -0.04 1.79 1.81 2q8bL1 LYS 45 HG2 -0.01 0.05 0.18 -0.04 1.46 1.64 2q8bL1 LYS 45 HG3 -0.03 0.03 -0.17 -0.04 1.46 1.25 2q8bL1 LYS 45 HD2 -0.02 -0.02 -0.04 -0.04 1.69 1.58 2q8bL1 LYS 45 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 2q8bL1 LYS 45 HE2 -0.02 0.10 0.04 -0.04 2.99 3.07 2q8bL1 LYS 45 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2q8bL1 LEU 46 H -0.02 0.13 0.09 -0.55 8.37 8.03 2q8bL1 LEU 46 HA -0.39 0.09 0.54 -0.75 4.35 3.83 2q8bL1 LEU 46 HB2 -0.23 -0.00 0.01 -0.04 1.64 1.37 2q8bL1 LEU 46 HB3 -0.32 -0.00 0.09 -0.04 1.64 1.37 2q8bL1 LEU 46 HG -0.07 0.02 -0.49 -0.04 1.64 1.06 2q8bL1 LEU 46 HD13 -0.33 0.02 -0.13 -0.04 0.93 0.45 2q8bL1 LEU 46 HD23 -0.28 -0.01 -0.12 -0.04 0.89 0.44 2q8bL1 LEU 47 H -0.05 0.65 0.42 -0.55 8.37 8.84 2q8bL1 LEU 47 HA 0.06 0.18 0.95 -0.75 4.35 4.78 2q8bL1 LEU 47 HB2 0.20 0.01 0.03 -0.04 1.64 1.83 2q8bL1 LEU 47 HB3 0.06 -0.01 -0.04 -0.04 1.64 1.61 2q8bL1 LEU 47 HG 0.01 0.01 -0.10 -0.04 1.64 1.52 2q8bL1 LEU 47 HD13 -0.18 -0.01 -0.15 -0.04 0.93 0.55 2q8bL1 LEU 47 HD23 -0.18 0.02 -0.18 -0.04 0.89 0.51 2q8bL1 ILE 48 H 0.19 0.28 0.29 -0.55 8.25 8.45 2q8bL1 ILE 48 HA 0.24 0.37 0.92 -0.75 4.18 4.95 2q8bL1 ILE 48 HB 0.46 -0.09 -0.03 -0.04 1.89 2.18 2q8bL1 ILE 48 HG12 0.15 -0.03 -0.36 -0.04 1.49 1.21 2q8bL1 ILE 48 HG13 0.18 0.12 -0.35 -0.04 1.21 1.12 2q8bL1 ILE 48 HG23 0.25 0.02 -0.50 -0.04 0.93 0.65 2q8bL1 ILE 48 HD13 0.32 -0.03 -0.44 -0.04 0.88 0.69 2q8bL1 TYR 49 H 0.08 0.67 0.23 -0.55 8.29 8.72 2q8bL1 TYR 49 HA -0.03 0.15 0.80 -0.75 4.56 4.72 2q8bL1 TYR 49 HB2 -0.20 -0.07 0.07 -0.04 3.06 2.82 2q8bL1 TYR 49 HB3 -0.03 0.02 -0.09 -0.04 2.98 2.83 2q8bL1 TYR 49 HD2 0.02 -0.03 -0.14 -0.04 7.15 6.95 2q8bL1 TYR 49 HE2 0.13 0.02 -0.23 -0.04 6.85 6.73 2q8bL1 TYR 50 H -0.14 0.10 0.08 -0.55 8.29 7.77 2q8bL1 TYR 50 HA 0.08 0.10 0.42 -0.75 4.56 4.39 2q8bL1 TYR 50 HB2 -0.13 0.05 0.04 -0.04 3.06 2.97 2q8bL1 TYR 50 HB3 0.03 0.01 0.27 -0.04 2.98 3.25 2q8bL1 TYR 50 HD2 0.16 0.02 -0.10 -0.04 7.15 7.19 2q8bL1 TYR 50 HE2 0.15 0.01 -0.03 -0.04 6.85 6.93 2q8bL1 ALA 51 H 0.13 0.49 -0.17 -0.55 8.40 8.30 2q8bL1 ALA 51 HA 0.31 0.03 0.21 -0.75 4.34 4.14 2q8bL1 ALA 51 HB3 0.40 0.03 -0.09 -0.04 1.41 1.70 2q8bL1 SER 52 H 0.10 0.28 -0.48 -0.55 8.46 7.82 2q8bL1 SER 52 HA 0.11 0.17 0.77 -0.75 4.49 4.79 2q8bL1 SER 52 HB2 0.05 0.04 0.23 -0.04 3.95 4.23 2q8bL1 SER 52 HB3 0.11 -0.08 -0.22 -0.04 3.93 3.70 2q8bL1 ILE 53 H -0.10 0.39 0.11 -0.55 8.25 8.10 2q8bL1 ILE 53 HA -0.07 0.13 0.84 -0.75 4.18 4.33 2q8bL1 ILE 53 HB -1.05 -0.05 0.07 -0.04 1.89 0.83 2q8bL1 ILE 53 HG12 -0.08 0.01 -0.01 -0.04 1.49 1.37 2q8bL1 ILE 53 HG13 -0.11 -0.00 0.09 -0.04 1.21 1.15 2q8bL1 ILE 53 HG23 -0.08 0.03 -0.05 -0.04 0.93 0.79 2q8bL1 ILE 53 HD13 -0.06 -0.02 -0.01 -0.04 0.88 0.75 2q8bL1 ARG 54 H 0.02 0.15 0.21 -0.55 8.46 8.30 2q8bL1 ARG 54 HA 0.16 0.17 0.66 -0.75 4.34 4.58 2q8bL1 ARG 54 HB2 0.08 0.03 0.11 -0.04 1.90 2.08 2q8bL1 ARG 54 HB3 0.08 -0.10 0.14 -0.04 1.80 1.88 2q8bL1 ARG 54 HG2 0.16 0.16 -0.07 -0.04 1.67 1.87 2q8bL1 ARG 54 HG3 0.16 -0.00 -0.01 -0.04 1.67 1.78 2q8bL1 ARG 54 HD2 0.09 -0.16 -0.06 -0.04 3.22 3.04 2q8bL1 ARG 54 HD3 0.14 0.27 -0.27 -0.04 3.22 3.32 2q8bL1 TYR 55 H 0.33 0.70 0.29 -0.55 8.29 9.07 2q8bL1 TYR 55 HA 0.25 -0.02 0.49 -0.75 4.56 4.53 2q8bL1 TYR 55 HB2 0.14 -0.01 -0.09 -0.04 3.06 3.07 2q8bL1 TYR 55 HB3 0.07 0.09 0.00 -0.04 2.98 3.10 2q8bL1 TYR 55 HD2 -0.11 0.12 -0.06 -0.04 7.15 7.07 2q8bL1 TYR 55 HE2 -0.19 -0.02 -0.01 -0.04 6.85 6.59 2q8bL1 THR 56 H -0.35 0.06 0.16 -0.55 8.28 7.60 2q8bL1 THR 56 HA 0.04 0.05 0.47 -0.75 4.39 4.20 2q8bL1 THR 56 HB -0.06 -0.02 0.14 -0.04 4.32 4.34 2q8bL1 THR 56 HG23 0.04 -0.00 -0.10 -0.04 1.22 1.11 2q8bL1 GLY 57 H 0.08 0.14 0.14 -0.55 8.43 8.24 2q8bL1 GLY 57 HA2 0.08 -0.04 0.32 -0.51 4.01 3.86 2q8bL1 GLY 57 HA3 0.10 0.12 0.57 -0.51 4.01 4.28 2q8bL1 VAL 58 H 0.15 0.42 -0.50 -0.55 8.24 7.76 2q8bL1 VAL 58 HA 0.11 0.05 0.54 -0.75 4.13 4.08 2q8bL1 VAL 58 HB 0.17 0.16 0.14 -0.04 2.12 2.55 2q8bL1 VAL 58 HG13 0.09 0.01 -0.02 -0.04 0.97 1.01 2q8bL1 VAL 58 HG23 0.12 -0.01 0.03 -0.04 0.95 1.05 2q8bL1 PRO 59 HA 0.13 0.03 0.43 -0.51 4.44 4.52 2q8bL1 PRO 59 HB2 0.28 -0.08 0.05 -0.04 2.28 2.49 2q8bL1 PRO 59 HB3 0.12 -0.01 0.12 -0.04 2.02 2.21 2q8bL1 PRO 59 HG2 0.44 0.01 0.08 -0.04 2.03 2.52 2q8bL1 PRO 59 HG3 0.18 0.08 0.12 -0.04 2.03 2.37 2q8bL1 PRO 59 HD2 0.30 0.07 0.20 -0.04 3.68 4.20 2q8bL1 PRO 59 HD3 0.16 0.27 0.31 -0.04 3.65 4.35 2q8bL1 ASP 60 H 0.05 0.10 0.18 -0.55 8.40 8.18 2q8bL1 ASP 60 HA 0.05 0.24 0.38 -0.75 4.63 4.55 2q8bL1 ASP 60 HB2 -0.01 0.02 0.08 -0.04 2.71 2.76 2q8bL1 ASP 60 HB3 0.02 0.04 0.12 -0.04 2.70 2.84 2q8bL1 ARG 61 H -0.08 -0.01 -0.34 -0.55 8.46 7.47 2q8bL1 ARG 61 HA -0.17 0.06 0.47 -0.75 4.34 3.94 2q8bL1 ARG 61 HB2 -0.30 -0.15 0.08 -0.04 1.90 1.49 2q8bL1 ARG 61 HB3 -0.21 -0.00 0.06 -0.04 1.80 1.61 2q8bL1 ARG 61 HG2 -0.73 -0.00 -0.09 -0.04 1.67 0.81 2q8bL1 ARG 61 HG3 -1.19 0.00 -0.28 -0.04 1.67 0.16 2q8bL1 ARG 61 HD2 -0.50 -0.04 -0.06 -0.04 3.22 2.58 2q8bL1 ARG 61 HD3 -0.29 0.21 -0.02 -0.04 3.22 3.08 2q8bL1 PHE 62 H 0.01 0.37 -0.31 -0.55 8.34 7.86 2q8bL1 PHE 62 HA -0.28 0.22 0.82 -0.75 4.62 4.63 2q8bL1 PHE 62 HB2 0.05 0.12 0.03 -0.04 3.15 3.31 2q8bL1 PHE 62 HB3 0.04 -0.02 -0.09 -0.04 3.06 2.94 2q8bL1 PHE 62 HD2 0.07 0.12 -0.03 -0.04 7.28 7.40 2q8bL1 PHE 62 HE2 0.18 -0.00 -0.05 -0.04 7.38 7.47 2q8bL1 PHE 62 HZ 0.16 -0.02 -0.08 -0.04 7.32 7.35 2q8bL1 THR 63 H -0.38 0.60 0.38 -0.55 8.28 8.34 2q8bL1 THR 63 HA -0.03 0.12 0.79 -0.75 4.39 4.51 2q8bL1 THR 63 HB -0.18 -0.02 -0.01 -0.04 4.32 4.06 2q8bL1 THR 63 HG23 -0.08 -0.02 -0.12 -0.04 1.22 0.96 2q8bL1 GLY 64 H -0.01 0.28 0.22 -0.55 8.43 8.38 2q8bL1 GLY 64 HA2 -0.14 0.23 0.99 -0.51 4.01 4.58 2q8bL1 GLY 64 HA3 0.06 0.02 0.36 -0.51 4.01 3.95 2q8bL1 SER 65 H 0.12 0.56 0.43 -0.55 8.46 9.02 2q8bL1 SER 65 HA 0.12 0.10 0.54 -0.75 4.49 4.49 2q8bL1 SER 65 HB2 0.03 -0.09 0.14 -0.04 3.95 3.98 2q8bL1 SER 65 HB3 0.01 0.10 -0.07 -0.04 3.93 3.93 2q8bL1 GLY 66 H 0.08 0.11 0.14 -0.55 8.43 8.22 2q8bL1 GLY 66 HA2 -0.08 -0.02 0.41 -0.51 4.01 3.81 2q8bL1 GLY 66 HA3 -0.17 0.28 1.04 -0.51 4.01 4.65 2q8bL1 TYR 67 H -0.32 0.32 0.18 -0.55 8.29 7.91 2q8bL1 TYR 67 HA -0.05 0.23 0.57 -0.75 4.56 4.56 2q8bL1 TYR 67 HB2 -0.03 0.10 -0.15 -0.04 3.06 2.94 2q8bL1 TYR 67 HB3 -0.09 -0.05 0.01 -0.04 2.98 2.81 2q8bL1 TYR 67 HD2 0.00 0.03 -0.16 -0.04 7.15 6.98 2q8bL1 TYR 67 HE2 -0.01 -0.03 -0.08 -0.04 6.85 6.69 2q8bL1 GLY 68 H -0.48 0.73 0.14 -0.55 8.43 8.27 2q8bL1 GLY 68 HA2 -0.41 -0.10 0.41 -0.51 4.01 3.40 2q8bL1 GLY 68 HA3 -0.24 0.13 0.81 -0.51 4.01 4.20 2q8bL1 THR 69 H -0.16 0.15 0.18 -0.55 8.28 7.90 2q8bL1 THR 69 HA 0.13 0.22 0.94 -0.75 4.39 4.92 2q8bL1 THR 69 HB 0.03 0.20 0.11 -0.04 4.32 4.62 2q8bL1 THR 69 HG23 -0.02 -0.01 -0.29 -0.04 1.22 0.87 2q8bL1 ASP 70 H -0.29 0.06 0.04 -0.55 8.40 7.66 2q8bL1 ASP 70 HA 0.02 0.22 0.76 -0.75 4.63 4.88 2q8bL1 ASP 70 HB2 -0.12 -0.03 0.19 -0.04 2.71 2.71 2q8bL1 ASP 70 HB3 -0.04 0.05 -0.02 -0.04 2.70 2.65 2q8bL1 PHE 71 H 0.27 0.61 0.34 -0.55 8.34 9.01 2q8bL1 PHE 71 HA 0.19 0.25 1.06 -0.75 4.62 5.37 2q8bL1 PHE 71 HB2 0.23 0.02 0.05 -0.04 3.15 3.41 2q8bL1 PHE 71 HB3 0.45 0.06 -0.07 -0.04 3.06 3.46 2q8bL1 PHE 71 HD2 0.12 0.19 -0.33 -0.04 7.28 7.22 2q8bL1 PHE 71 HE2 -0.00 0.12 -0.43 -0.04 7.38 7.03 2q8bL1 PHE 71 HZ -0.15 0.11 -0.36 -0.04 7.32 6.88 2q8bL1 THR 72 H 0.27 0.75 0.40 -0.55 8.28 9.15 2q8bL1 THR 72 HA 0.17 0.27 1.20 -0.75 4.39 5.28 2q8bL1 THR 72 HB 0.06 -0.02 -0.09 -0.04 4.32 4.23 2q8bL1 THR 72 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.11 2q8bL1 PHE 73 H -0.19 0.83 0.39 -0.55 8.34 8.82 2q8bL1 PHE 73 HA -0.66 0.25 1.06 -0.75 4.62 4.51 2q8bL1 PHE 73 HB2 -3.23 -0.03 -0.09 -0.04 3.15 -0.25 2q8bL1 PHE 73 HB3 -1.19 -0.03 0.09 -0.04 3.06 1.88 2q8bL1 PHE 73 HD2 -0.63 -0.04 -0.17 -0.04 7.28 6.40 2q8bL1 PHE 73 HE2 -0.29 -0.04 -0.20 -0.04 7.38 6.81 2q8bL1 PHE 73 HZ 0.20 -0.02 -0.17 -0.04 7.32 7.29 2q8bL1 THR 74 H -0.78 0.79 0.34 -0.55 8.28 8.08 2q8bL1 THR 74 HA -0.38 0.42 1.16 -0.75 4.39 4.83 2q8bL1 THR 74 HB -0.28 -0.04 0.03 -0.04 4.32 3.99 2q8bL1 THR 74 HG23 -0.19 -0.01 -0.20 -0.04 1.22 0.78 2q8bL1 ILE 75 H -0.34 0.48 0.24 -0.55 8.25 8.08 2q8bL1 ILE 75 HA -0.45 0.29 0.67 -0.75 4.18 3.93 2q8bL1 ILE 75 HB -0.20 -0.08 0.09 -0.04 1.89 1.66 2q8bL1 ILE 75 HG12 -0.03 0.03 -0.10 -0.04 1.49 1.35 2q8bL1 ILE 75 HG13 -0.31 -0.02 -0.22 -0.04 1.21 0.62 2q8bL1 ILE 75 HG23 -0.43 -0.04 -0.28 -0.04 0.93 0.15 2q8bL1 ILE 75 HD13 -0.08 -0.00 -0.10 -0.04 0.88 0.66 2q8bL1 SER 76 H -0.28 0.66 0.13 -0.55 8.46 8.43 2q8bL1 SER 76 HA -0.15 0.02 0.35 -0.75 4.49 3.95 2q8bL1 SER 76 HB2 -0.11 -0.02 0.01 -0.04 3.95 3.79 2q8bL1 SER 76 HB3 -0.14 0.07 0.10 -0.04 3.93 3.91 2q8bL1 THR 77 H -0.18 0.06 -0.15 -0.55 8.28 7.46 2q8bL1 THR 77 HA -0.09 0.51 0.43 -0.75 4.39 4.49 2q8bL1 THR 77 HB -0.07 -0.03 -0.04 -0.04 4.32 4.14 2q8bL1 THR 77 HG23 -0.06 0.17 -0.03 -0.04 1.22 1.26 2q8bL1 VAL 78 H -0.08 0.59 -0.01 -0.55 8.24 8.19 2q8bL1 VAL 78 HA -0.09 -0.02 0.37 -0.75 4.13 3.64 2q8bL1 VAL 78 HB -0.00 0.03 -0.20 -0.04 2.12 1.91 2q8bL1 VAL 78 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.84 2q8bL1 VAL 78 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.82 2q8bL1 GLN 79 H -0.01 0.10 0.17 -0.55 8.47 8.19 2q8bL1 GLN 79 HA -0.01 0.22 0.79 -0.75 4.36 4.61 2q8bL1 GLN 79 HB2 0.01 -0.03 0.08 -0.04 2.15 2.17 2q8bL1 GLN 79 HB3 0.01 -0.08 0.15 -0.04 2.02 2.05 2q8bL1 GLN 79 HG2 -0.03 0.05 -0.05 -0.04 2.40 2.33 2q8bL1 GLN 79 HG3 -0.06 0.20 -0.22 -0.04 2.39 2.27 2q8bL1 GLN 79 HE21 -0.03 -0.03 -0.00 -0.04 6.97 6.86 2q8bL1 GLN 79 HE22 -0.05 0.08 -0.03 -0.04 7.69 7.64 2q8bL1 VAL 80 H 0.00 0.19 0.14 -0.55 8.24 8.03 2q8bL1 VAL 80 HA 0.01 0.11 0.39 -0.75 4.13 3.88 2q8bL1 GLU 81 H 0.04 0.02 -0.18 -0.55 8.60 7.93 2q8bL1 GLU 81 HA 0.05 0.15 0.37 -0.75 4.29 4.11 2q8bL1 GLU 81 HB2 0.09 -0.05 -0.01 -0.04 2.09 2.08 2q8bL1 GLU 81 HB3 0.08 0.06 0.04 -0.04 1.99 2.14 2q8bL1 GLU 81 HG2 0.05 0.03 0.03 -0.04 2.34 2.41 2q8bL1 GLU 81 HG3 0.03 0.05 0.03 -0.04 2.34 2.42 2q8bL1 ASP 82 H 0.10 0.27 -0.58 -0.55 8.40 7.64 2q8bL1 ASP 82 HA 0.27 0.11 0.24 -0.75 4.63 4.49 2q8bL1 ASP 82 HB2 0.13 0.17 0.03 -0.04 2.71 3.00 2q8bL1 ASP 82 HB3 0.32 0.01 0.03 -0.04 2.70 3.02 2q8bL1 LEU 83 H 0.09 0.27 -0.41 -0.55 8.37 7.78 2q8bL1 LEU 83 HA 0.12 -0.05 0.40 -0.75 4.35 4.06 2q8bL1 LEU 83 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 2q8bL1 LEU 83 HB3 0.04 0.03 0.13 -0.04 1.64 1.80 2q8bL1 LEU 83 HG 0.03 -0.00 -0.14 -0.04 1.64 1.49 2q8bL1 LEU 83 HD13 0.05 -0.03 0.01 -0.04 0.93 0.92 2q8bL1 LEU 83 HD23 -0.02 -0.02 -0.07 -0.04 0.89 0.74 2q8bL1 ALA 84 H 0.16 0.21 0.37 -0.55 8.40 8.60 2q8bL1 ALA 84 HA -0.02 0.06 0.54 -0.75 4.34 4.17 2q8bL1 ALA 84 HB3 -0.26 0.03 -0.26 -0.04 1.41 0.88 2q8bL1 VAL 85 H -0.14 0.64 0.32 -0.55 8.24 8.51 2q8bL1 VAL 85 HA -0.05 0.29 1.04 -0.75 4.13 4.66 2q8bL1 VAL 85 HB -0.05 -0.00 0.11 -0.04 2.12 2.14 2q8bL1 VAL 85 HG13 -0.45 -0.01 -0.19 -0.04 0.97 0.28 2q8bL1 VAL 85 HG23 0.02 -0.01 -0.03 -0.04 0.95 0.89 2q8bL1 TYR 86 H -0.06 0.61 0.33 -0.55 8.29 8.62 2q8bL1 TYR 86 HA -0.05 0.34 1.08 -0.75 4.56 5.17 2q8bL1 TYR 86 HB2 -0.08 -0.01 0.08 -0.04 3.06 3.01 2q8bL1 TYR 86 HB3 -0.20 -0.00 -0.03 -0.04 2.98 2.71 2q8bL1 TYR 86 HD2 -0.13 0.09 -0.13 -0.04 7.15 6.94 2q8bL1 TYR 86 HE2 0.14 0.01 -0.09 -0.04 6.85 6.87 2q8bL1 PHE 87 H 0.30 0.48 0.27 -0.55 8.34 8.83 2q8bL1 PHE 87 HA 0.10 0.06 0.93 -0.75 4.62 4.96 2q8bL1 PHE 87 HB2 0.18 -0.07 0.00 -0.04 3.15 3.22 2q8bL1 PHE 87 HB3 0.20 0.16 0.00 -0.04 3.06 3.38 2q8bL1 PHE 87 HD2 -0.02 0.07 -0.20 -0.04 7.28 7.09 2q8bL1 PHE 87 HE2 -0.09 0.08 -0.19 -0.04 7.38 7.14 2q8bL1 PHE 87 HZ -0.08 0.00 -0.10 -0.04 7.32 7.10 2q8bL1 CYS 88 H -0.08 0.05 0.14 -0.55 8.50 8.06 2q8bL1 CYS 88 HA -1.02 0.36 0.94 -0.75 4.58 4.10 2q8bL1 CYS 88 HB2 -0.91 0.05 -0.01 -0.04 2.97 2.06 2q8bL1 CYS 88 HB3 -2.12 0.04 -0.01 -0.04 2.97 0.84 2q8bL1 GLN 89 H -0.49 0.56 0.26 -0.55 8.47 8.26 2q8bL1 GLN 89 HA -0.32 0.20 0.50 -0.75 4.36 3.99 2q8bL1 GLN 89 HB2 -0.43 0.00 -0.16 -0.04 2.15 1.53 2q8bL1 GLN 89 HB3 -0.29 -0.12 -0.08 -0.04 2.02 1.48 2q8bL1 GLN 89 HG2 -0.52 0.18 -0.28 -0.04 2.40 1.74 2q8bL1 GLN 89 HG3 -1.42 -0.03 -0.30 -0.04 2.39 0.59 2q8bL1 GLN 89 HE21 -0.36 -0.13 -0.02 -0.04 6.97 6.42 2q8bL1 GLN 89 HE22 -0.61 0.68 0.05 -0.04 7.69 7.77 2q8bL1 GLN 90 H -0.26 0.55 0.16 -0.55 8.47 8.38 2q8bL1 GLN 90 HA -0.25 0.26 1.08 -0.75 4.36 4.70 2q8bL1 GLN 90 HB2 -0.11 -0.07 0.15 -0.04 2.15 2.08 2q8bL1 GLN 90 HB3 -0.21 -0.01 0.04 -0.04 2.02 1.80 2q8bL1 GLN 90 HG2 -0.08 -0.00 -0.02 -0.04 2.40 2.26 2q8bL1 GLN 90 HG3 -0.14 0.14 0.19 -0.04 2.39 2.54 2q8bL1 GLN 90 HE21 -0.03 0.46 0.10 -0.04 6.97 7.46 2q8bL1 GLN 90 HE22 -0.06 -0.14 0.26 -0.04 7.69 7.72 2q8bL1 GLY 91 H -0.07 0.59 0.27 -0.55 8.43 8.67 2q8bL1 GLY 91 HA2 -0.09 0.21 0.82 -0.51 4.01 4.45 2q8bL1 GLY 91 HA3 -0.07 -0.02 0.26 -0.51 4.01 3.67 2q8bL1 PHE 92 H 0.11 0.11 0.08 -0.55 8.34 8.09 2q8bL1 PHE 92 HA -0.00 0.06 0.38 -0.75 4.62 4.30 2q8bL1 PHE 92 HB2 -0.02 0.06 0.16 -0.04 3.15 3.31 2q8bL1 PHE 92 HB3 -0.04 0.03 0.14 -0.04 3.06 3.14 2q8bL1 PHE 92 HD2 0.01 0.02 -0.06 -0.04 7.28 7.21 2q8bL1 PHE 92 HE2 0.02 0.00 -0.04 -0.04 7.38 7.32 2q8bL1 PHE 92 HZ 0.02 -0.01 -0.04 -0.04 7.32 7.25 2q8bL1 SER 93 H 0.04 0.15 -0.14 -0.55 8.46 7.97 2q8bL1 SER 93 HA -0.13 0.14 0.72 -0.75 4.49 4.46 2q8bL1 SER 93 HB2 0.06 -0.04 -0.09 -0.04 3.95 3.84 2q8bL1 SER 93 HB3 -0.01 0.12 -0.06 -0.04 3.93 3.94 2q8bL1 SER 94 H -0.06 0.14 0.06 -0.55 8.46 8.06 2q8bL1 SER 94 HA -0.05 -0.02 0.53 -0.75 4.49 4.20 2q8bL1 SER 94 HB2 -0.05 0.01 0.02 -0.04 3.95 3.89 2q8bL1 SER 94 HB3 -0.04 0.01 0.09 -0.04 3.93 3.95 2q8bL1 PRO 95 HA -0.04 -0.03 0.39 -0.51 4.44 4.26 2q8bL1 PRO 95 HB2 -0.02 0.03 -0.08 -0.04 2.28 2.17 2q8bL1 PRO 95 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 2q8bL1 PRO 95 HG2 -0.02 -0.04 0.12 -0.04 2.03 2.05 2q8bL1 PRO 95 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2q8bL1 PRO 95 HD2 -0.01 0.22 0.36 -0.04 3.68 4.21 2q8bL1 PRO 95 HD3 -0.02 0.07 0.20 -0.04 3.65 3.86 2q8bL1 ARG 96 H -0.06 0.09 0.11 -0.55 8.46 8.04 2q8bL1 ARG 96 HA -0.11 0.24 0.71 -0.75 4.34 4.42 2q8bL1 ARG 96 HB2 -0.15 -0.08 0.23 -0.04 1.90 1.87 2q8bL1 ARG 96 HB3 -0.17 0.17 0.21 -0.04 1.80 1.97 2q8bL1 ARG 96 HG2 -0.07 0.09 -0.21 -0.04 1.67 1.44 2q8bL1 ARG 96 HG3 -0.07 -0.08 0.05 -0.04 1.67 1.53 2q8bL1 ARG 96 HD2 -0.08 -0.04 0.01 -0.04 3.22 3.07 2q8bL1 ARG 96 HD3 -0.08 -0.03 0.06 -0.04 3.22 3.12 2q8bL1 THR 97 H -0.10 0.31 0.24 -0.55 8.28 8.18 2q8bL1 THR 97 HA -0.05 -0.01 0.30 -0.75 4.39 3.88 2q8bL1 THR 97 HB -0.01 0.04 0.05 -0.04 4.32 4.36 2q8bL1 THR 97 HG23 -0.01 0.00 -0.03 -0.04 1.22 1.14 2q8bL1 PHE 98 H 0.17 0.09 0.23 -0.55 8.34 8.29 2q8bL1 PHE 98 HA -0.08 0.09 0.92 -0.75 4.62 4.80 2q8bL1 PHE 98 HB2 -0.09 -0.07 0.15 -0.04 3.15 3.09 2q8bL1 PHE 98 HB3 -0.05 0.21 0.14 -0.04 3.06 3.32 2q8bL1 PHE 98 HD2 -0.11 0.01 0.02 -0.04 7.28 7.16 2q8bL1 PHE 98 HE2 -0.26 -0.04 -0.06 -0.04 7.38 6.98 2q8bL1 PHE 98 HZ -0.29 -0.03 -0.05 -0.04 7.32 6.90 2q8bL1 GLY 99 H 0.07 0.60 0.21 -0.55 8.43 8.77 2q8bL1 GLY 99 HA2 0.05 0.38 0.77 -0.51 4.01 4.70 2q8bL1 GLY 99 HA3 0.05 -0.14 0.38 -0.51 4.01 3.79 2q8bL1 GLY 100 H 0.07 0.07 0.27 -0.55 8.43 8.29 2q8bL1 GLY 100 HA2 0.12 0.10 0.46 -0.51 4.01 4.17 2q8bL1 GLY 100 HA3 0.05 0.01 0.40 -0.51 4.01 3.96 2q8bL1 GLY 101 H 0.07 -0.14 -0.27 -0.55 8.43 7.55 2q8bL1 GLY 101 HA2 -0.48 0.18 0.38 -0.51 4.01 3.58 2q8bL1 GLY 101 HA3 -0.37 0.13 0.60 -0.51 4.01 3.87 2q8bL1 THR 102 H -0.29 0.43 0.28 -0.55 8.28 8.14 2q8bL1 THR 102 HA -0.09 0.37 0.88 -0.75 4.39 4.79 2q8bL1 THR 102 HB 0.07 -0.14 0.10 -0.04 4.32 4.32 2q8bL1 THR 102 HG23 0.05 0.01 -0.27 -0.04 1.22 0.97 2q8bL1 LYS 103 H 0.01 0.69 0.28 -0.55 8.42 8.84 2q8bL1 LYS 103 HA 0.07 0.15 1.03 -0.75 4.32 4.81 2q8bL1 LYS 103 HB2 0.10 -0.02 0.08 -0.04 1.87 1.99 2q8bL1 LYS 103 HB3 0.30 -0.03 0.20 -0.04 1.79 2.21 2q8bL1 LYS 103 HG2 0.14 0.10 -0.22 -0.04 1.46 1.44 2q8bL1 LYS 103 HG3 0.09 0.01 -0.01 -0.04 1.46 1.51 2q8bL1 LYS 103 HD2 0.15 -0.01 -0.02 -0.04 1.69 1.77 2q8bL1 LYS 103 HD3 0.17 -0.05 -0.04 -0.04 1.68 1.72 2q8bL1 LYS 103 HE2 0.10 0.02 -0.04 -0.04 2.99 3.04 2q8bL1 LYS 103 HE3 0.08 0.00 -0.03 -0.04 2.99 3.00 2q8bL1 LEU 104 H 0.16 0.54 0.36 -0.55 8.37 8.88 2q8bL1 LEU 104 HA 0.13 0.25 0.74 -0.75 4.35 4.72 2q8bL1 LEU 104 HB2 0.20 -0.06 0.19 -0.04 1.64 1.92 2q8bL1 LEU 104 HB3 0.13 -0.02 -0.04 -0.04 1.64 1.66 2q8bL1 LEU 104 HG 0.29 0.07 -0.00 -0.04 1.64 1.96 2q8bL1 LEU 104 HD13 0.14 0.01 -0.10 -0.04 0.93 0.93 2q8bL1 LEU 104 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.78 2q8bL1 GLU 105 H 0.11 0.53 0.25 -0.55 8.60 8.95 2q8bL1 GLU 105 HA 0.11 0.14 0.79 -0.75 4.29 4.58 2q8bL1 GLU 105 HB2 0.13 0.03 -0.07 -0.04 2.09 2.14 2q8bL1 GLU 105 HB3 0.14 -0.10 0.08 -0.04 1.99 2.06 2q8bL1 GLU 105 HG2 0.25 0.11 -0.18 -0.04 2.34 2.48 2q8bL1 GLU 105 HG3 0.26 0.01 0.03 -0.04 2.34 2.60 2q8bL1 ILE 106 H 0.05 0.17 0.05 -0.55 8.25 7.97 2q8bL1 ILE 106 HA 0.02 0.20 0.70 -0.75 4.18 4.36 2q8bL1 ILE 106 HB -0.04 -0.01 0.13 -0.04 1.89 1.93 2q8bL1 ILE 106 HG12 0.03 -0.05 -0.04 -0.04 1.49 1.39 2q8bL1 ILE 106 HG13 0.00 0.07 -0.00 -0.04 1.21 1.24 2q8bL1 ILE 106 HG23 -0.05 0.00 -0.17 -0.04 0.93 0.67 2q8bL1 ILE 106 HD13 0.04 -0.00 -0.22 -0.04 0.88 0.66 2q8bL1 ASN 107 H 0.02 0.90 0.31 -0.55 8.53 9.21 2q8bL1 ASN 107 HA 0.07 0.03 0.49 -0.75 4.76 4.60 2q8bL1 ASN 107 HB2 0.07 -0.02 -0.25 -0.04 2.88 2.65 2q8bL1 ASN 107 HB3 0.03 -0.10 -0.20 -0.04 2.79 2.48 2q8bL1 ASN 107 HD21 0.12 0.00 -0.07 -0.04 7.03 7.04 2q8bL1 ASN 107 HD22 0.06 -0.05 -0.17 -0.04 7.74 7.54 2q8bL1 ARG 108 H -0.38 0.21 0.17 -0.55 8.46 7.90 2q8bL1 ARG 108 HA -0.10 0.07 0.62 -0.75 4.34 4.18 2q8bL1 ARG 108 HB2 -0.17 -0.13 0.15 -0.04 1.90 1.71 2q8bL1 ARG 108 HB3 -0.22 0.05 -0.18 -0.04 1.80 1.41 2q8bL1 ARG 108 HG2 -0.72 0.11 -0.07 -0.04 1.67 0.94 2q8bL1 ARG 108 HG3 -0.98 -0.01 -0.15 -0.04 1.67 0.50 2q8bL1 ARG 108 HD2 -0.18 0.00 -0.05 -0.04 3.22 2.95 2q8bL1 ARG 108 HD3 -0.25 0.07 -0.17 -0.04 3.22 2.82 2q8bL1 ALA 109 H -0.05 0.10 0.11 -0.55 8.40 8.02 2q8bL1 ALA 109 HA 0.07 0.03 0.51 -0.75 4.34 4.20 2q8bL1 ALA 109 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 2q8bL1 ASP 110 H 0.12 0.04 0.17 -0.55 8.40 8.19 2q8bL1 ASP 110 HA 0.33 0.20 0.49 -0.75 4.63 4.90 2q8bL1 ASP 110 HB2 0.12 -0.06 0.15 -0.04 2.71 2.88 2q8bL1 ASP 110 HB3 0.17 0.01 0.06 -0.04 2.70 2.90 2q8bL1 ALA 111 H 0.30 0.54 0.37 -0.55 8.40 9.06 2q8bL1 ALA 111 HA 0.11 0.08 0.87 -0.75 4.34 4.65 2q8bL1 ALA 111 HB3 0.13 0.02 -0.04 -0.04 1.41 1.48 2q8bL1 ALA 112 H 0.08 0.11 0.15 -0.55 8.40 8.19 2q8bL1 ALA 112 HA -0.03 0.05 0.58 -0.75 4.34 4.19 2q8bL1 ALA 112 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 2q8bL1 PRO 113 HA 0.11 0.31 0.28 -0.51 4.44 4.64 2q8bL1 PRO 113 HB2 -0.13 -0.03 -0.24 -0.04 2.28 1.84 2q8bL1 PRO 113 HB3 -0.28 0.02 -0.15 -0.04 2.02 1.57 2q8bL1 PRO 113 HG2 -0.17 -0.00 0.01 -0.04 2.03 1.82 2q8bL1 PRO 113 HG3 -0.43 0.02 -0.07 -0.04 2.03 1.51 2q8bL1 PRO 113 HD2 -0.17 0.01 0.19 -0.04 3.68 3.67 2q8bL1 PRO 113 HD3 -0.55 0.16 0.16 -0.04 3.65 3.38 2q8bL1 THR 114 H 0.07 0.61 0.21 -0.55 8.28 8.63 2q8bL1 THR 114 HA 0.01 0.12 0.85 -0.75 4.39 4.61 2q8bL1 THR 114 HB 0.06 -0.10 0.18 -0.04 4.32 4.42 2q8bL1 THR 114 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.12 2q8bL1 VAL 115 H -0.02 0.20 0.06 -0.55 8.24 7.93 2q8bL1 VAL 115 HA 0.01 0.33 0.80 -0.75 4.13 4.51 2q8bL1 VAL 115 HB -0.06 -0.01 -0.01 -0.04 2.12 1.99 2q8bL1 VAL 115 HG13 -0.11 0.01 -0.20 -0.04 0.97 0.62 2q8bL1 VAL 115 HG23 -0.10 0.02 -0.15 -0.04 0.95 0.68 2q8bL1 SER 116 H 0.04 0.53 0.30 -0.55 8.46 8.79 2q8bL1 SER 116 HA -0.11 0.08 0.63 -0.75 4.49 4.34 2q8bL1 SER 116 HB2 -0.23 0.03 0.04 -0.04 3.95 3.75 2q8bL1 SER 116 HB3 0.02 0.06 -0.09 -0.04 3.93 3.88 2q8bL1 ILE 117 H -0.23 0.15 0.11 -0.55 8.25 7.74 2q8bL1 ILE 117 HA -0.06 0.21 0.95 -0.75 4.18 4.52 2q8bL1 ILE 117 HB -0.05 0.06 -0.04 -0.04 1.89 1.82 2q8bL1 ILE 117 HG12 0.44 -0.01 -0.22 -0.04 1.49 1.66 2q8bL1 ILE 117 HG13 0.22 0.05 -0.04 -0.04 1.21 1.41 2q8bL1 ILE 117 HG23 0.06 -0.04 -0.25 -0.04 0.93 0.66 2q8bL1 ILE 117 HD13 0.19 -0.02 -0.10 -0.04 0.88 0.90 2q8bL1 PHE 118 H 0.12 0.52 0.27 -0.55 8.34 8.71 2q8bL1 PHE 118 HA -0.18 0.18 0.94 -0.75 4.62 4.80 2q8bL1 PHE 118 HB2 -0.17 -0.02 0.13 -0.04 3.15 3.05 2q8bL1 PHE 118 HB3 -0.13 0.05 0.02 -0.04 3.06 2.95 2q8bL1 PHE 118 HD2 -0.19 0.05 -0.09 -0.04 7.28 7.01 2q8bL1 PHE 118 HE2 0.13 -0.03 -0.07 -0.04 7.38 7.37 2q8bL1 PHE 118 HZ 0.15 -0.02 -0.07 -0.04 7.32 7.34 2q8bL1 PRO 119 HA -0.34 0.11 0.58 -0.51 4.44 4.28 2q8bL1 PRO 119 HB2 -0.20 0.01 -0.08 -0.04 2.28 1.97 2q8bL1 PRO 119 HB3 -0.38 0.05 0.04 -0.04 2.02 1.69 2q8bL1 PRO 119 HG2 -0.35 0.02 0.04 -0.04 2.03 1.71 2q8bL1 PRO 119 HG3 -1.34 0.02 -0.02 -0.04 2.03 0.65 2q8bL1 PRO 119 HD2 -0.14 0.07 0.19 -0.04 3.68 3.77 2q8bL1 PRO 119 HD3 -0.41 0.21 0.16 -0.04 3.65 3.56 2q8bL1 PRO 120 HA -0.18 0.07 0.61 -0.51 4.44 4.42 2q8bL1 PRO 120 HB2 -0.57 0.03 0.03 -0.04 2.28 1.73 2q8bL1 PRO 120 HB3 -0.37 -0.15 0.07 -0.04 2.02 1.53 2q8bL1 PRO 120 HG2 -1.50 0.03 -0.10 -0.04 2.03 0.42 2q8bL1 PRO 120 HG3 -0.46 0.05 -0.50 -0.04 2.03 1.08 2q8bL1 PRO 120 HD2 -0.32 0.09 0.14 -0.04 3.68 3.56 2q8bL1 PRO 120 HD3 -0.13 0.15 0.17 -0.04 3.65 3.79 2q8bL1 SER 121 H -0.10 0.10 0.20 -0.55 8.46 8.12 2q8bL1 SER 121 HA -0.04 0.14 0.39 -0.75 4.49 4.22 2q8bL1 SER 121 HB2 -0.05 0.13 0.14 -0.04 3.95 4.14 2q8bL1 SER 121 HB3 -0.05 -0.06 0.05 -0.04 3.93 3.83 2q8bL1 SER 122 H -0.01 0.19 0.19 -0.55 8.46 8.29 2q8bL1 SER 122 HA 0.01 0.15 0.42 -0.75 4.49 4.33 2q8bL1 SER 122 HB2 0.02 0.05 0.09 -0.04 3.95 4.06 2q8bL1 SER 122 HB3 0.02 0.09 0.15 -0.04 3.93 4.14 2q8bL1 GLU 123 H -0.01 0.11 -0.13 -0.55 8.60 8.02 2q8bL1 GLU 123 HA -0.01 0.15 0.59 -0.75 4.29 4.26 2q8bL1 GLU 123 HB2 -0.01 0.05 0.16 -0.04 2.09 2.25 2q8bL1 GLU 123 HB3 -0.01 0.03 0.07 -0.04 1.99 2.05 2q8bL1 GLU 123 HG2 -0.02 -0.01 -0.13 -0.04 2.34 2.14 2q8bL1 GLU 123 HG3 -0.01 0.06 -0.01 -0.04 2.34 2.33 2q8bL1 GLN 124 H -0.03 0.34 -0.58 -0.55 8.47 7.66 2q8bL1 GLN 124 HA -0.03 0.18 0.88 -0.75 4.36 4.64 2q8bL1 GLN 124 HB2 -0.05 -0.07 0.00 -0.04 2.15 1.99 2q8bL1 GLN 124 HB3 -0.07 0.17 0.06 -0.04 2.02 2.14 2q8bL1 GLN 124 HG2 -0.05 -0.01 -0.08 -0.04 2.40 2.22 2q8bL1 GLN 124 HG3 -0.05 0.02 0.02 -0.04 2.39 2.34 2q8bL1 GLN 124 HE21 -0.09 -0.01 -0.05 -0.04 6.97 6.78 2q8bL1 GLN 124 HE22 -0.06 0.03 -0.11 -0.04 7.69 7.51 2q8bL1 LEU 125 H -0.02 0.27 0.07 -0.55 8.37 8.15 2q8bL1 LEU 125 HA -0.00 0.13 0.68 -0.75 4.35 4.40 2q8bL1 LEU 125 HB2 0.03 0.08 0.17 -0.04 1.64 1.88 2q8bL1 LEU 125 HB3 0.04 -0.00 0.06 -0.04 1.64 1.70 2q8bL1 LEU 125 HG 0.02 -0.01 -0.00 -0.04 1.64 1.60 2q8bL1 LEU 125 HD13 -0.07 -0.01 -0.09 -0.04 0.93 0.72 2q8bL1 LEU 125 HD23 0.24 0.00 -0.01 -0.04 0.89 1.08 2q8bL1 THR 126 H -0.00 0.15 -0.24 -0.55 8.28 7.64 2q8bL1 THR 126 HA 0.01 0.12 0.58 -0.75 4.39 4.35 2q8bL1 THR 126 HB -0.00 0.03 -0.05 -0.04 4.32 4.26 2q8bL1 THR 126 HG23 0.00 0.00 -0.01 -0.04 1.22 1.18 2q8bL1 SER 127 H -0.01 0.09 -0.47 -0.55 8.46 7.53 2q8bL1 SER 127 HA -0.01 0.10 0.54 -0.75 4.49 4.38 2q8bL1 GLY 128 H -0.01 0.10 -0.38 -0.55 8.43 7.59 2q8bL1 GLY 128 HA2 0.00 0.06 0.22 -0.51 4.01 3.79 2q8bL1 GLY 128 HA3 -0.00 0.16 0.72 -0.51 4.01 4.38 2q8bL1 GLY 129 H -0.02 0.41 0.20 -0.55 8.43 8.48 2q8bL1 GLY 129 HA2 -0.02 0.00 0.88 -0.51 4.01 4.36 2q8bL1 GLY 129 HA3 -0.03 0.06 0.21 -0.51 4.01 3.73 2q8bL1 ALA 130 H -0.07 0.62 0.17 -0.55 8.40 8.57 2q8bL1 ALA 130 HA -0.18 0.05 0.65 -0.75 4.34 4.10 2q8bL1 ALA 130 HB3 -0.26 0.03 -0.16 -0.04 1.41 0.97 2q8bL1 SER 131 H -0.18 0.14 0.08 -0.55 8.46 7.96 2q8bL1 SER 131 HA -0.19 0.36 1.10 -0.75 4.49 5.01 2q8bL1 SER 131 HB2 -0.11 -0.04 0.06 -0.04 3.95 3.81 2q8bL1 SER 131 HB3 -0.12 0.04 -0.16 -0.04 3.93 3.65 2q8bL1 VAL 132 H -0.28 0.73 0.28 -0.55 8.24 8.42 2q8bL1 VAL 132 HA -0.07 0.23 0.87 -0.75 4.13 4.41 2q8bL1 VAL 132 HB -0.41 -0.08 0.18 -0.04 2.12 1.77 2q8bL1 VAL 132 HG13 0.46 0.01 -0.07 -0.04 0.97 1.33 2q8bL1 VAL 132 HG23 -0.37 0.02 -0.04 -0.04 0.95 0.52 2q8bL1 VAL 133 H 0.04 0.35 0.18 -0.55 8.24 8.26 2q8bL1 VAL 133 HA 0.07 0.22 0.97 -0.75 4.13 4.64 2q8bL1 VAL 133 HB -0.11 -0.04 -0.12 -0.04 2.12 1.81 2q8bL1 VAL 133 HG13 -0.16 0.01 -0.00 -0.04 0.97 0.78 2q8bL1 VAL 133 HG23 -0.46 -0.01 -0.21 -0.04 0.95 0.24 2q8bL1 CYS 134 H 0.10 0.59 0.30 -0.55 8.50 8.94 2q8bL1 CYS 134 HA -0.00 0.30 1.05 -0.75 4.58 5.17 2q8bL1 CYS 134 HB2 -0.03 -0.02 -0.13 -0.04 2.97 2.75 2q8bL1 CYS 134 HB3 0.02 -0.04 0.15 -0.04 2.97 3.05 2q8bL1 PHE 135 H 0.09 0.58 0.31 -0.55 8.34 8.76 2q8bL1 PHE 135 HA 0.05 0.18 1.04 -0.75 4.62 5.13 2q8bL1 PHE 135 HB2 0.18 0.01 0.17 -0.04 3.15 3.47 2q8bL1 PHE 135 HB3 0.08 -0.01 -0.02 -0.04 3.06 3.08 2q8bL1 PHE 135 HD2 0.17 0.04 -0.05 -0.04 7.28 7.40 2q8bL1 PHE 135 HE2 -0.24 -0.00 -0.09 -0.04 7.38 7.00 2q8bL1 PHE 135 HZ -0.15 -0.01 -0.09 -0.04 7.32 7.04 2q8bL1 LEU 136 H 0.16 0.82 0.32 -0.55 8.37 9.12 2q8bL1 LEU 136 HA 0.06 0.27 0.78 -0.75 4.35 4.70 2q8bL1 LEU 136 HB2 -0.04 -0.08 0.12 -0.04 1.64 1.61 2q8bL1 LEU 136 HB3 -0.14 0.01 -0.08 -0.04 1.64 1.38 2q8bL1 LEU 136 HG -0.10 0.01 -0.16 -0.04 1.64 1.35 2q8bL1 LEU 136 HD13 -0.27 -0.00 -0.17 -0.04 0.93 0.44 2q8bL1 LEU 136 HD23 -0.11 -0.01 -0.44 -0.04 0.89 0.29 2q8bL1 ASN 137 H 0.12 0.60 0.13 -0.55 8.53 8.83 2q8bL1 ASN 137 HA 0.14 0.04 0.83 -0.75 4.76 5.02 2q8bL1 ASN 137 HB2 0.07 0.07 0.09 -0.04 2.88 3.07 2q8bL1 ASN 137 HB3 0.04 -0.01 0.04 -0.04 2.79 2.81 2q8bL1 ASN 137 HD21 -0.12 -0.01 -0.06 -0.04 7.03 6.79 2q8bL1 ASN 137 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 2q8bL1 ASN 138 H 0.05 0.10 0.17 -0.55 8.53 8.31 2q8bL1 ASN 138 HA 0.00 -0.00 0.29 -0.75 4.76 4.30 2q8bL1 ASN 138 HB2 0.06 0.10 -0.07 -0.04 2.88 2.93 2q8bL1 ASN 138 HB3 0.03 0.00 0.07 -0.04 2.79 2.86 2q8bL1 ASN 138 HD21 0.01 -0.01 -0.06 -0.04 7.03 6.93 2q8bL1 ASN 138 HD22 0.03 0.06 -0.14 -0.04 7.74 7.65 2q8bL1 PHE 139 H -0.17 0.60 0.15 -0.55 8.34 8.36 2q8bL1 PHE 139 HA 0.06 0.29 0.79 -0.75 4.62 5.01 2q8bL1 PHE 139 HB2 -0.29 0.08 0.03 -0.04 3.15 2.94 2q8bL1 PHE 139 HB3 -0.11 -0.05 -0.29 -0.04 3.06 2.57 2q8bL1 PHE 139 HD2 0.10 0.10 -0.39 -0.04 7.28 7.05 2q8bL1 PHE 139 HE2 0.13 0.08 -0.13 -0.04 7.38 7.42 2q8bL1 PHE 139 HZ 0.09 -0.03 -0.18 -0.04 7.32 7.16 2q8bL1 TYR 140 H 0.39 0.53 0.31 -0.55 8.29 8.97 2q8bL1 TYR 140 HA 0.35 -0.01 0.42 -0.75 4.56 4.56 2q8bL1 TYR 140 HB2 0.12 0.06 -0.06 -0.04 3.06 3.14 2q8bL1 TYR 140 HB3 0.14 0.08 0.06 -0.04 2.98 3.23 2q8bL1 TYR 140 HD2 0.18 0.03 -0.15 -0.04 7.15 7.17 2q8bL1 TYR 140 HE2 0.15 0.02 0.01 -0.04 6.85 7.00 2q8bL1 PRO 141 HA -1.15 0.13 0.33 -0.51 4.44 3.23 2q8bL1 PRO 141 HB2 -0.30 -0.12 0.12 -0.04 2.28 1.94 2q8bL1 PRO 141 HB3 -0.62 0.09 0.11 -0.04 2.02 1.56 2q8bL1 PRO 141 HG2 -0.21 0.02 0.03 -0.04 2.03 1.84 2q8bL1 PRO 141 HG3 -0.17 0.06 0.09 -0.04 2.03 1.97 2q8bL1 PRO 141 HD2 -0.16 0.03 0.20 -0.04 3.68 3.71 2q8bL1 PRO 141 HD3 -0.00 0.13 0.37 -0.04 3.65 4.10 2q8bL1 LYS 142 H -0.31 0.13 0.11 -0.55 8.42 7.79 2q8bL1 LYS 142 HA -0.13 0.12 0.24 -0.75 4.32 3.78 2q8bL1 LYS 142 HB2 -0.90 0.00 0.10 -0.04 1.87 1.03 2q8bL1 LYS 142 HB3 -0.41 -0.00 0.01 -0.04 1.79 1.35 2q8bL1 LYS 142 HG2 -0.59 -0.00 0.01 -0.04 1.46 0.83 2q8bL1 LYS 142 HG3 -1.26 0.02 0.02 -0.04 1.46 0.21 2q8bL1 LYS 142 HD2 -0.53 0.01 -0.01 -0.04 1.69 1.11 2q8bL1 LYS 142 HD3 -0.52 -0.01 -0.04 -0.04 1.68 1.07 2q8bL1 LYS 142 HE2 -0.96 -0.03 -0.02 -0.04 2.99 1.93 2q8bL1 LYS 142 HE3 -0.28 0.06 -0.02 -0.04 2.99 2.71 2q8bL1 ASP 143 H -0.09 -0.02 -0.21 -0.55 8.40 7.53 2q8bL1 ASP 143 HA -0.00 0.04 0.43 -0.75 4.63 4.35 2q8bL1 ASP 143 HB2 -0.10 -0.05 0.09 -0.04 2.71 2.61 2q8bL1 ASP 143 HB3 -0.05 0.04 -0.04 -0.04 2.70 2.61 2q8bL1 ILE 144 H 0.26 0.25 0.29 -0.55 8.25 8.50 2q8bL1 ILE 144 HA 0.12 0.22 0.83 -0.75 4.18 4.60 2q8bL1 ILE 144 HB -0.00 0.06 -0.26 -0.04 1.89 1.65 2q8bL1 ILE 144 HG12 -0.22 -0.04 -0.20 -0.04 1.49 0.99 2q8bL1 ILE 144 HG13 -0.07 0.18 0.01 -0.04 1.21 1.29 2q8bL1 ILE 144 HG23 0.19 -0.01 -0.10 -0.04 0.93 0.97 2q8bL1 ILE 144 HD13 -1.03 -0.02 -0.15 -0.04 0.88 -0.36 2q8bL1 ASN 145 H 0.02 0.79 0.31 -0.55 8.53 9.10 2q8bL1 ASN 145 HA 0.08 0.14 0.94 -0.75 4.76 5.16 2q8bL1 ASN 145 HB2 0.03 0.00 -0.04 -0.04 2.88 2.83 2q8bL1 ASN 145 HB3 0.00 -0.05 0.13 -0.04 2.79 2.83 2q8bL1 ASN 145 HD21 0.01 0.01 -0.12 -0.04 7.03 6.88 2q8bL1 ASN 145 HD22 0.00 -0.02 -0.09 -0.04 7.74 7.59 2q8bL1 VAL 146 H 0.04 0.23 0.12 -0.55 8.24 8.07 2q8bL1 VAL 146 HA -0.11 0.38 1.08 -0.75 4.13 4.72 2q8bL1 VAL 146 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 2q8bL1 VAL 146 HG13 -0.24 -0.01 -0.22 -0.04 0.97 0.47 2q8bL1 VAL 146 HG23 -0.14 -0.00 -0.29 -0.04 0.95 0.48 2q8bL1 LYS 147 H -0.11 0.63 0.24 -0.55 8.42 8.63 2q8bL1 LYS 147 HA 0.06 0.17 0.97 -0.75 4.32 4.76 2q8bL1 LYS 147 HB2 -0.04 -0.02 0.05 -0.04 1.87 1.82 2q8bL1 LYS 147 HB3 0.01 0.06 -0.04 -0.04 1.79 1.78 2q8bL1 TRP 148 H 0.29 0.25 0.18 -0.55 7.97 8.14 2q8bL1 TRP 148 HA -0.00 0.28 0.96 -0.75 4.62 5.10 2q8bL1 TRP 148 HB2 0.00 0.14 0.12 -0.04 3.23 3.45 2q8bL1 TRP 148 HB3 0.02 -0.04 -0.04 -0.04 3.23 3.12 2q8bL1 TRP 148 HD1 -0.00 0.04 -0.15 -0.04 7.22 7.07 2q8bL1 TRP 148 HE1 -0.03 -0.08 -0.27 -0.04 10.20 9.78 2q8bL1 TRP 148 HE3 0.08 -0.02 -0.05 -0.04 7.59 7.57 2q8bL1 TRP 148 HZ2 -0.03 0.26 -0.14 -0.04 7.44 7.49 2q8bL1 TRP 148 HZ3 0.12 -0.05 -0.21 -0.04 7.13 6.95 2q8bL1 TRP 148 HH2 0.03 -0.03 -0.43 -0.04 7.19 6.72 2q8bL1 LYS 149 H 0.16 0.49 0.31 -0.55 8.42 8.83 2q8bL1 LYS 149 HA 0.05 0.38 0.88 -0.75 4.32 4.88 2q8bL1 LYS 149 HB2 -0.02 -0.09 0.05 -0.04 1.87 1.77 2q8bL1 LYS 149 HB3 -0.03 -0.21 -0.09 -0.04 1.79 1.42 2q8bL1 LYS 149 HG2 -0.00 0.31 -0.09 -0.04 1.46 1.63 2q8bL1 LYS 149 HG3 -0.02 -0.02 -0.37 -0.04 1.46 1.01 2q8bL1 ILE 150 H -0.06 0.26 -0.07 -0.55 8.25 7.83 2q8bL1 ILE 150 HA -0.30 0.42 1.06 -0.75 4.18 4.60 2q8bL1 ASP 151 H -0.29 0.61 0.20 -0.55 8.40 8.37 2q8bL1 ASP 151 HA -0.14 -0.03 0.36 -0.75 4.63 4.07 2q8bL1 ASP 151 HB2 -0.15 0.20 0.07 -0.04 2.71 2.79 2q8bL1 ASP 151 HB3 -0.07 0.05 0.29 -0.04 2.70 2.93 2q8bL1 GLY 152 H -0.10 0.04 -0.41 -0.55 8.43 7.42 2q8bL1 GLY 152 HA2 -0.05 0.01 0.20 -0.51 4.01 3.66 2q8bL1 GLY 152 HA3 -0.05 0.16 0.55 -0.51 4.01 4.16 2q8bL1 SER 153 H -0.09 0.20 -0.48 -0.55 8.46 7.55 2q8bL1 SER 153 HA -0.03 0.18 0.58 -0.75 4.49 4.47 2q8bL1 GLU 154 H -0.01 0.17 0.11 -0.55 8.60 8.32 2q8bL1 GLU 154 HA 0.03 0.32 0.98 -0.75 4.29 4.87 2q8bL1 GLU 154 HB2 0.01 0.02 -0.02 -0.04 2.09 2.05 2q8bL1 GLU 154 HB3 0.01 -0.05 0.17 -0.04 1.99 2.08 2q8bL1 GLU 154 HG2 0.02 -0.03 -0.05 -0.04 2.34 2.24 2q8bL1 GLU 154 HG3 0.04 0.01 -0.25 -0.04 2.34 2.09 2q8bL1 ARG 155 H 0.08 0.55 0.09 -0.55 8.46 8.63 2q8bL1 ARG 155 HA 0.02 0.05 0.79 -0.75 4.34 4.44 2q8bL1 GLN 156 H 0.02 0.04 0.20 -0.55 8.47 8.19 2q8bL1 GLN 156 HA 0.06 0.22 0.91 -0.75 4.36 4.79 2q8bL1 ASN 157 H 0.00 -0.02 0.17 -0.55 8.53 8.13 2q8bL1 ASN 157 HA -0.00 0.08 0.59 -0.75 4.76 4.67 2q8bL1 ASN 157 HB2 0.00 0.00 0.15 -0.04 2.88 2.99 2q8bL1 ASN 157 HB3 -0.01 -0.00 0.12 -0.04 2.79 2.86 2q8bL1 ASN 157 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.97 2q8bL1 ASN 157 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.61 2q8bL1 GLY 158 H -0.02 0.12 0.22 -0.55 8.43 8.20 2q8bL1 GLY 158 HA2 -0.05 0.00 0.37 -0.51 4.01 3.82 2q8bL1 GLY 158 HA3 -0.08 0.19 0.54 -0.51 4.01 4.15 2q8bL1 VAL 159 H -0.04 0.17 0.00 -0.55 8.24 7.82 2q8bL1 VAL 159 HA -0.16 0.33 1.05 -0.75 4.13 4.60 2q8bL1 VAL 159 HB 0.03 0.06 0.08 -0.04 2.12 2.25 2q8bL1 VAL 159 HG13 0.15 -0.02 -0.20 -0.04 0.97 0.86 2q8bL1 VAL 159 HG23 -0.16 0.01 -0.38 -0.04 0.95 0.39 2q8bL1 LEU 160 H -0.03 0.60 0.29 -0.55 8.37 8.68 2q8bL1 LEU 160 HA 0.05 0.14 0.98 -0.75 4.35 4.76 2q8bL1 LEU 160 HB2 -0.00 -0.01 0.13 -0.04 1.64 1.71 2q8bL1 LEU 160 HB3 0.03 0.05 -0.01 -0.04 1.64 1.68 2q8bL1 LEU 160 HG -0.01 -0.05 -0.31 -0.04 1.64 1.24 2q8bL1 LEU 160 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.83 2q8bL1 LEU 160 HD23 0.03 0.02 0.06 -0.04 0.89 0.96 2q8bL1 ASN 161 H 0.10 0.17 0.19 -0.55 8.53 8.44 2q8bL1 ASN 161 HA -0.03 0.34 1.04 -0.75 4.76 5.35 2q8bL1 ASN 161 HB2 0.18 -0.01 0.10 -0.04 2.88 3.11 2q8bL1 ASN 161 HB3 -0.44 -0.01 -0.02 -0.04 2.79 2.28 2q8bL1 ASN 161 HD21 0.11 0.05 -0.01 -0.04 7.03 7.14 2q8bL1 ASN 161 HD22 0.20 0.01 0.01 -0.04 7.74 7.92 2q8bL1 SER 162 H -0.15 0.33 0.21 -0.55 8.46 8.31 2q8bL1 SER 162 HA 0.20 0.13 0.89 -0.75 4.49 4.95 2q8bL1 SER 162 HB2 0.07 0.04 -0.17 -0.04 3.95 3.85 2q8bL1 SER 162 HB3 0.06 -0.07 0.16 -0.04 3.93 4.04 2q8bL1 TRP 163 H 0.57 0.15 0.14 -0.55 7.97 8.28 2q8bL1 TRP 163 HA 0.13 0.14 0.83 -0.75 4.62 4.97 2q8bL1 TRP 163 HB2 0.06 -0.05 0.11 -0.04 3.23 3.32 2q8bL1 TRP 163 HB3 0.09 0.16 -0.01 -0.04 3.23 3.44 2q8bL1 TRP 163 HD1 0.04 -0.00 -0.01 -0.04 7.22 7.20 2q8bL1 TRP 163 HE1 0.23 0.20 0.03 -0.04 10.20 10.62 2q8bL1 TRP 163 HE3 0.06 -0.02 -0.06 -0.04 7.59 7.53 2q8bL1 TRP 163 HZ2 0.04 0.12 0.06 -0.04 7.44 7.62 2q8bL1 TRP 163 HZ3 0.05 0.01 -0.05 -0.04 7.13 7.09 2q8bL1 TRP 163 HH2 0.03 0.01 0.01 -0.04 7.19 7.21 2q8bL1 THR 164 H 0.25 0.48 0.39 -0.55 8.28 8.85 2q8bL1 THR 164 HA 0.14 0.11 0.86 -0.75 4.39 4.74 2q8bL1 THR 164 HB 0.05 -0.00 0.16 -0.04 4.32 4.49 2q8bL1 THR 164 HG23 0.05 0.02 -0.00 -0.04 1.22 1.25 2q8bL1 ASP 165 H 0.08 0.07 0.13 -0.55 8.40 8.13 2q8bL1 ASP 165 HA 0.13 0.06 0.59 -0.75 4.63 4.66 2q8bL1 ASP 165 HB2 0.02 -0.01 0.03 -0.04 2.71 2.71 2q8bL1 ASP 165 HB3 0.03 0.06 0.08 -0.04 2.70 2.83 2q8bL1 GLN 166 H -0.06 0.08 0.08 -0.55 8.47 8.02 2q8bL1 GLN 166 HA -0.55 0.11 0.25 -0.75 4.36 3.41 2q8bL1 GLN 166 HB2 -0.12 -0.03 0.10 -0.04 2.15 2.06 2q8bL1 GLN 166 HB3 -0.18 0.06 -0.10 -0.04 2.02 1.76 2q8bL1 GLN 166 HG2 -0.75 0.11 -0.15 -0.04 2.40 1.57 2q8bL1 GLN 166 HG3 -0.57 -0.06 0.01 -0.04 2.39 1.74 2q8bL1 GLN 166 HE21 0.01 0.40 0.16 -0.04 6.97 7.49 2q8bL1 GLN 166 HE22 -0.08 0.26 0.11 -0.04 7.69 7.94 2q8bL1 ASP 167 H -0.20 0.40 0.14 -0.55 8.40 8.19 2q8bL1 ASP 167 HA -0.06 0.10 0.42 -0.75 4.63 4.33 2q8bL1 ASP 167 HB2 -0.09 0.29 0.18 -0.04 2.71 3.05 2q8bL1 ASP 167 HB3 -0.08 -0.34 0.14 -0.04 2.70 2.37 2q8bL1 SER 168 H -0.04 0.14 0.19 -0.55 8.46 8.21 2q8bL1 SER 168 HA -0.02 0.20 0.42 -0.75 4.49 4.33 2q8bL1 SER 168 HB2 -0.01 0.07 0.14 -0.04 3.95 4.10 2q8bL1 SER 168 HB3 -0.02 -0.07 0.11 -0.04 3.93 3.91 2q8bL1 LYS 169 H -0.03 -0.09 -0.22 -0.55 8.42 7.52 2q8bL1 LYS 169 HA -0.02 0.23 0.75 -0.75 4.32 4.53 2q8bL1 ASP 170 H -0.04 -0.04 0.01 -0.55 8.40 7.78 2q8bL1 ASP 170 HA -0.04 0.30 0.80 -0.75 4.63 4.93 2q8bL1 ASP 170 HB2 -0.03 0.08 0.10 -0.04 2.71 2.81 2q8bL1 ASP 170 HB3 -0.03 0.01 -0.04 -0.04 2.70 2.60 2q8bL1 SER 171 H -0.08 0.21 -0.24 -0.55 8.46 7.81 2q8bL1 SER 171 HA -0.14 0.15 0.25 -0.75 4.49 3.99 2q8bL1 SER 171 HB2 -0.17 0.13 -0.07 -0.04 3.95 3.79 2q8bL1 SER 171 HB3 -0.17 0.03 0.13 -0.04 3.93 3.89 2q8bL1 THR 172 H -0.11 -0.12 -0.25 -0.55 8.28 7.25 2q8bL1 THR 172 HA -0.03 0.30 0.77 -0.75 4.39 4.68 2q8bL1 THR 172 HB -0.02 0.03 -0.12 -0.04 4.32 4.17 2q8bL1 THR 172 HG23 0.01 0.07 -0.26 -0.04 1.22 1.00 2q8bL1 TYR 173 H -0.08 0.88 0.32 -0.55 8.29 8.86 2q8bL1 TYR 173 HA -0.13 0.18 0.78 -0.75 4.56 4.64 2q8bL1 TYR 173 HB2 -0.93 0.11 0.01 -0.04 3.06 2.22 2q8bL1 TYR 173 HB3 -0.29 -0.01 0.02 -0.04 2.98 2.67 2q8bL1 TYR 173 HD2 0.07 0.19 -0.02 -0.04 7.15 7.35 2q8bL1 TYR 173 HE2 0.12 -0.02 -0.00 -0.04 6.85 6.91 2q8bL1 SER 174 H 0.05 0.28 0.25 -0.55 8.46 8.49 2q8bL1 SER 174 HA 0.13 0.29 0.74 -0.75 4.49 4.90 2q8bL1 SER 174 HB2 0.01 -0.00 0.06 -0.04 3.95 3.98 2q8bL1 SER 174 HB3 0.04 0.06 0.05 -0.04 3.93 4.03 2q8bL1 MET 175 H 0.21 0.67 0.32 -0.55 8.47 9.11 2q8bL1 MET 175 HA -0.03 0.35 0.95 -0.75 4.52 5.04 2q8bL1 MET 175 HB2 -0.69 -0.04 -0.14 -0.04 2.15 1.24 2q8bL1 MET 175 HB3 -0.55 -0.04 -0.21 -0.04 2.03 1.20 2q8bL1 MET 175 HG2 -0.37 0.04 -0.14 -0.04 2.63 2.12 2q8bL1 MET 175 HG3 -0.01 0.02 0.02 -0.04 2.56 2.55 2q8bL1 MET 175 HE3 -1.21 -0.00 -0.15 -0.04 2.10 0.69 2q8bL1 SER 176 H -0.02 0.46 0.32 -0.55 8.46 8.68 2q8bL1 SER 176 HA 0.18 0.30 1.13 -0.75 4.49 5.34 2q8bL1 SER 176 HB2 0.20 0.01 -0.04 -0.04 3.95 4.08 2q8bL1 SER 176 HB3 0.38 -0.03 -0.03 -0.04 3.93 4.21 2q8bL1 SER 177 H 0.07 0.74 0.32 -0.55 8.46 9.04 2q8bL1 SER 177 HA 0.10 0.21 0.95 -0.75 4.49 4.99 2q8bL1 SER 177 HB2 0.02 -0.02 -0.04 -0.04 3.95 3.87 2q8bL1 SER 177 HB3 0.24 -0.02 0.09 -0.04 3.93 4.19 2q8bL1 THR 178 H 0.07 0.58 0.24 -0.55 8.28 8.62 2q8bL1 THR 178 HA 0.01 0.28 1.08 -0.75 4.39 5.01 2q8bL1 THR 178 HB -0.03 0.01 0.10 -0.04 4.32 4.36 2q8bL1 THR 178 HG23 -0.09 -0.02 -0.32 -0.04 1.22 0.74 2q8bL1 LEU 179 H -0.54 0.86 0.29 -0.55 8.37 8.43 2q8bL1 LEU 179 HA -0.51 0.33 0.98 -0.75 4.35 4.39 2q8bL1 LEU 179 HB2 -2.18 -0.02 0.02 -0.04 1.64 -0.58 2q8bL1 LEU 179 HB3 -1.13 -0.04 0.25 -0.04 1.64 0.68 2q8bL1 LEU 179 HG -0.35 -0.04 -0.21 -0.04 1.64 1.01 2q8bL1 LEU 179 HD13 -0.36 0.04 -0.16 -0.04 0.93 0.42 2q8bL1 LEU 179 HD23 -0.26 -0.03 -0.09 -0.04 0.89 0.48 2q8bL1 THR 180 H -0.20 0.73 0.28 -0.55 8.28 8.54 2q8bL1 THR 180 HA -0.15 0.09 0.88 -0.75 4.39 4.46 2q8bL1 THR 180 HB -0.08 -0.02 0.11 -0.04 4.32 4.30 2q8bL1 THR 180 HG23 -0.06 -0.02 -0.13 -0.04 1.22 0.96 2q8bL1 LEU 181 H -0.10 0.59 0.32 -0.55 8.37 8.64 2q8bL1 LEU 181 HA -0.03 0.09 0.62 -0.75 4.35 4.27 2q8bL1 LEU 181 HB2 0.03 -0.12 0.12 -0.04 1.64 1.63 2q8bL1 LEU 181 HB3 -0.02 0.08 0.03 -0.04 1.64 1.70 2q8bL1 LEU 181 HG -0.11 0.02 -0.33 -0.04 1.64 1.18 2q8bL1 LEU 181 HD13 0.03 0.02 -0.12 -0.04 0.93 0.81 2q8bL1 LEU 181 HD23 0.06 0.00 -0.15 -0.04 0.89 0.75 2q8bL1 THR 182 H 0.02 0.11 0.19 -0.55 8.28 8.05 2q8bL1 THR 182 HA 0.00 0.20 0.65 -0.75 4.39 4.49 2q8bL1 THR 182 HB 0.02 0.03 0.19 -0.04 4.32 4.52 2q8bL1 THR 182 HG23 0.00 0.05 0.09 -0.04 1.22 1.33 2q8bL1 LYS 183 H 0.02 0.40 0.04 -0.55 8.42 8.32 2q8bL1 LYS 183 HA 0.13 0.11 0.34 -0.75 4.32 4.14 2q8bL1 ASP 184 H 0.04 -0.00 -0.39 -0.55 8.40 7.51 2q8bL1 ASP 184 HA 0.03 0.20 0.62 -0.75 4.63 4.72 2q8bL1 ASP 184 HB2 0.02 0.01 0.06 -0.04 2.71 2.75 2q8bL1 ASP 184 HB3 0.02 -0.01 -0.02 -0.04 2.70 2.65 2q8bL1 GLU 185 H 0.06 0.03 -0.12 -0.55 8.60 8.02 2q8bL1 GLU 185 HA 0.05 0.10 0.49 -0.75 4.29 4.17 2q8bL1 GLU 185 HB2 0.07 -0.07 0.13 -0.04 2.09 2.18 2q8bL1 GLU 185 HB3 0.10 0.13 0.11 -0.04 1.99 2.30 2q8bL1 GLU 185 HG2 0.12 0.01 -0.04 -0.04 2.34 2.39 2q8bL1 GLU 185 HG3 0.26 0.03 -0.13 -0.04 2.34 2.45 2q8bL1 TYR 186 H 0.21 0.42 -0.17 -0.55 8.29 8.20 2q8bL1 TYR 186 HA 0.25 0.05 0.35 -0.75 4.56 4.46 2q8bL1 TYR 186 HB2 -0.02 0.02 -0.04 -0.04 3.06 2.97 2q8bL1 TYR 186 HB3 0.01 -0.03 0.01 -0.04 2.98 2.93 2q8bL1 TYR 186 HD2 -0.25 -0.01 -0.08 -0.04 7.15 6.76 2q8bL1 TYR 186 HE2 -0.06 -0.01 -0.05 -0.04 6.85 6.69 2q8bL1 GLU 187 H 0.07 0.17 -0.46 -0.55 8.60 7.83 2q8bL1 GLU 187 HA -0.18 0.10 0.47 -0.75 4.29 3.93 2q8bL1 ARG 188 H -0.05 0.19 -0.41 -0.55 8.46 7.64 2q8bL1 ARG 188 HA -0.13 0.05 0.47 -0.75 4.34 3.98 2q8bL1 ARG 188 HB2 -0.20 0.09 0.15 -0.04 1.90 1.89 2q8bL1 ARG 188 HB3 -0.40 -0.07 -0.01 -0.04 1.80 1.28 2q8bL1 ARG 188 HG2 -0.11 -0.05 0.03 -0.04 1.67 1.50 2q8bL1 ARG 188 HG3 -0.08 0.01 -0.00 -0.04 1.67 1.56 2q8bL1 ARG 188 HD2 -0.05 -0.06 -0.03 -0.04 3.22 3.04 2q8bL1 ARG 188 HD3 -0.05 0.06 -0.08 -0.04 3.22 3.11 2q8bL1 HIS 189 H -0.01 0.26 -0.29 -0.55 8.41 7.83 2q8bL1 HIS 189 HA -0.09 0.13 0.86 -0.75 4.63 4.78 2q8bL1 HIS 189 HB2 -0.01 0.09 -0.02 -0.04 3.26 3.28 2q8bL1 HIS 189 HB3 -0.30 -0.16 -0.02 -0.04 3.20 2.68 2q8bL1 HIS 189 HD2 -0.08 -0.01 -0.03 -0.04 6.97 6.80 2q8bL1 HIS 189 HE1 0.00 -0.04 -0.04 -0.04 7.75 7.62 2q8bL1 ASN 190 H -0.08 -0.02 0.15 -0.55 8.53 8.04 2q8bL1 ASN 190 HA -0.02 0.27 0.90 -0.75 4.76 5.15 2q8bL1 ASN 190 HB2 -0.04 0.13 -0.05 -0.04 2.88 2.89 2q8bL1 ASN 190 HB3 -0.06 -0.04 0.15 -0.04 2.79 2.80 2q8bL1 ASN 190 HD21 -0.01 -0.03 -0.02 -0.04 7.03 6.93 2q8bL1 ASN 190 HD22 -0.03 0.06 -0.01 -0.04 7.74 7.72 2q8bL1 SER 191 H -0.23 0.03 0.22 -0.55 8.46 7.93 2q8bL1 SER 191 HA -0.20 0.26 0.87 -0.75 4.49 4.66 2q8bL1 SER 191 HB2 -0.11 0.05 0.06 -0.04 3.95 3.90 2q8bL1 SER 191 HB3 -0.17 -0.18 0.20 -0.04 3.93 3.74 2q8bL1 TYR 192 H -0.29 0.63 0.36 -0.55 8.29 8.44 2q8bL1 TYR 192 HA -0.01 0.27 1.04 -0.75 4.56 5.10 2q8bL1 TYR 192 HB2 -0.85 0.01 0.13 -0.04 3.06 2.31 2q8bL1 TYR 192 HB3 0.14 0.02 -0.00 -0.04 2.98 3.10 2q8bL1 TYR 192 HD2 -0.15 0.04 -0.11 -0.04 7.15 6.89 2q8bL1 TYR 192 HE2 -0.01 0.10 -0.18 -0.04 6.85 6.73 2q8bL1 THR 193 H 0.13 0.60 0.32 -0.55 8.28 8.78 2q8bL1 THR 193 HA -0.05 0.13 0.94 -0.75 4.39 4.65 2q8bL1 THR 193 HB -0.05 -0.05 0.06 -0.04 4.32 4.25 2q8bL1 THR 193 HG23 -0.09 0.01 -0.27 -0.04 1.22 0.82 2q8bL1 CYS 194 H -0.21 0.61 0.19 -0.55 8.50 8.54 2q8bL1 CYS 194 HA -0.92 0.14 0.88 -0.75 4.58 3.92 2q8bL1 CYS 194 HB2 -0.67 -0.02 -0.01 -0.04 2.97 2.22 2q8bL1 CYS 194 HB3 -0.31 0.08 0.20 -0.04 2.97 2.91 2q8bL1 GLU 195 H -0.39 0.49 0.15 -0.55 8.60 8.31 2q8bL1 GLU 195 HA -0.15 0.23 0.84 -0.75 4.29 4.46 2q8bL1 GLU 195 HB2 -0.13 -0.05 -0.13 -0.04 2.09 1.74 2q8bL1 GLU 195 HB3 -0.12 -0.04 0.09 -0.04 1.99 1.88 2q8bL1 GLU 195 HG2 -0.07 -0.02 -0.24 -0.04 2.34 1.97 2q8bL1 GLU 195 HG3 -0.08 0.03 -0.23 -0.04 2.34 2.02 2q8bL1 ALA 196 H -0.12 0.61 0.16 -0.55 8.40 8.50 2q8bL1 ALA 196 HA -0.13 0.32 1.09 -0.75 4.34 4.86 2q8bL1 ALA 196 HB3 -0.16 -0.01 -0.02 -0.04 1.41 1.18 2q8bL1 THR 197 H -0.05 0.85 0.37 -0.55 8.28 8.90 2q8bL1 THR 197 HA -0.01 0.13 0.95 -0.75 4.39 4.70 2q8bL1 THR 197 HB -0.01 -0.09 0.07 -0.04 4.32 4.25 2q8bL1 THR 197 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.15 2q8bL1 HIS 198 H 0.06 0.35 0.21 -0.55 8.41 8.49 2q8bL1 HIS 198 HA -0.04 0.24 0.81 -0.75 4.63 4.89 2q8bL1 HIS 198 HB2 -0.09 0.03 -0.20 -0.04 3.26 2.96 2q8bL1 HIS 198 HB3 -0.02 -0.10 0.01 -0.04 3.20 3.04 2q8bL1 HIS 198 HD2 -0.09 0.07 0.05 -0.04 6.97 6.96 2q8bL1 HIS 198 HE1 0.16 0.27 -0.34 -0.04 7.75 7.80 2q8bL1 LYS 199 H -0.64 0.24 0.15 -0.55 8.42 7.62 2q8bL1 LYS 199 HA -0.07 0.19 0.58 -0.75 4.32 4.26 2q8bL1 LYS 199 HB2 -0.09 0.01 0.11 -0.04 1.87 1.86 2q8bL1 LYS 199 HB3 -0.18 0.00 0.09 -0.04 1.79 1.66 2q8bL1 LYS 199 HG2 -0.33 0.01 0.07 -0.04 1.46 1.17 2q8bL1 LYS 199 HG3 -0.08 0.03 -0.21 -0.04 1.46 1.16 2q8bL1 LYS 199 HD2 -0.13 -0.02 0.03 -0.04 1.69 1.53 2q8bL1 LYS 199 HD3 -0.11 -0.00 0.04 -0.04 1.68 1.58 2q8bL1 LYS 199 HE2 -0.05 0.01 0.00 -0.04 2.99 2.91 2q8bL1 LYS 199 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.90 2q8bL1 THR 200 H 0.08 0.04 -0.18 -0.55 8.28 7.67 2q8bL1 THR 200 HA 0.06 0.09 0.46 -0.75 4.39 4.24 2q8bL1 THR 200 HB 0.12 0.01 -0.01 -0.04 4.32 4.39 2q8bL1 THR 200 HG23 0.24 -0.01 -0.11 -0.04 1.22 1.30 2q8bL1 SER 201 H 0.06 0.24 -0.36 -0.55 8.46 7.85 2q8bL1 SER 201 HA 0.02 0.12 0.72 -0.75 4.49 4.60 2q8bL1 SER 201 HB2 0.03 -0.01 -0.19 -0.04 3.95 3.75 2q8bL1 SER 201 HB3 0.02 0.05 -0.06 -0.04 3.93 3.91 2q8bL1 THR 202 H 0.01 0.08 0.13 -0.55 8.28 7.95 2q8bL1 THR 202 HA -0.00 0.18 0.64 -0.75 4.39 4.45 2q8bL1 THR 202 HB -0.00 0.00 0.02 -0.04 4.32 4.30 2q8bL1 THR 202 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.17 2q8bL1 SER 203 H -0.00 0.01 0.04 -0.55 8.46 7.96 2q8bL1 SER 203 HA -0.01 0.18 0.78 -0.75 4.49 4.69 2q8bL1 PRO 204 HA -0.02 0.13 0.38 -0.51 4.44 4.41 2q8bL1 PRO 204 HB2 -0.06 -0.05 -0.31 -0.04 2.28 1.83 2q8bL1 PRO 204 HB3 -0.04 -0.01 -0.20 -0.04 2.02 1.73 2q8bL1 PRO 204 HG2 -0.04 -0.02 -0.04 -0.04 2.03 1.89 2q8bL1 PRO 204 HG3 -0.03 0.03 -0.05 -0.04 2.03 1.94 2q8bL1 PRO 204 HD2 -0.02 0.03 0.18 -0.04 3.68 3.83 2q8bL1 PRO 204 HD3 -0.02 0.25 0.18 -0.04 3.65 4.02 2q8bL1 ILE 205 H -0.05 0.60 0.32 -0.55 8.25 8.57 2q8bL1 ILE 205 HA -0.04 0.06 0.63 -0.75 4.18 4.08 2q8bL1 ILE 205 HB -0.08 -0.05 0.21 -0.04 1.89 1.93 2q8bL1 ILE 205 HG12 -0.04 0.02 0.13 -0.04 1.49 1.56 2q8bL1 ILE 205 HG13 -0.05 0.06 0.06 -0.04 1.21 1.24 2q8bL1 ILE 205 HG23 -0.05 0.01 -0.06 -0.04 0.93 0.79 2q8bL1 ILE 205 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 2q8bL1 VAL 206 H -0.05 0.18 0.24 -0.55 8.24 8.05 2q8bL1 VAL 206 HA -0.10 0.21 0.77 -0.75 4.13 4.25 2q8bL1 VAL 206 HB -0.05 -0.01 0.11 -0.04 2.12 2.13 2q8bL1 VAL 206 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.66 2q8bL1 VAL 206 HG23 -0.05 0.06 -0.13 -0.04 0.95 0.79 2q8bL1 LYS 207 H -0.12 0.53 0.21 -0.55 8.42 8.49 2q8bL1 LYS 207 HA -0.05 0.10 0.74 -0.75 4.32 4.36 2q8bL1 LYS 207 HB2 -0.09 0.04 -0.28 -0.04 1.87 1.50 2q8bL1 LYS 207 HB3 -0.11 -0.08 0.06 -0.04 1.79 1.62 2q8bL1 LYS 207 HG2 -0.09 -0.13 -0.13 -0.04 1.46 1.07 2q8bL1 LYS 207 HG3 -0.06 0.00 0.03 -0.04 1.46 1.40 2q8bL1 LYS 207 HD2 -0.04 0.06 0.14 -0.04 1.69 1.81 2q8bL1 LYS 207 HD3 -0.05 0.03 -0.03 -0.04 1.68 1.59 2q8bL1 LYS 207 HE2 -0.06 0.10 0.15 -0.04 2.99 3.14 2q8bL1 LYS 207 HE3 -0.05 -0.06 0.08 -0.04 2.99 2.93 2q8bL1 SER 208 H -0.01 0.23 0.17 -0.55 8.46 8.30 2q8bL1 SER 208 HA 0.04 0.25 1.14 -0.75 4.49 5.16 2q8bL1 SER 208 HB2 -0.04 0.05 -0.01 -0.04 3.95 3.91 2q8bL1 SER 208 HB3 -0.05 -0.12 -0.08 -0.04 3.93 3.64 2q8bL1 PHE 209 H -0.07 0.62 0.37 -0.55 8.34 8.71 2q8bL1 PHE 209 HA 0.03 0.09 0.61 -0.75 4.62 4.60 2q8bL1 PHE 209 HB2 0.04 0.02 0.10 -0.04 3.15 3.27 2q8bL1 PHE 209 HB3 0.01 0.06 -0.15 -0.04 3.06 2.94 2q8bL1 PHE 209 HD2 0.10 0.05 -0.35 -0.04 7.28 7.05 2q8bL1 PHE 209 HE2 0.19 0.03 -0.18 -0.04 7.38 7.39 2q8bL1 PHE 209 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 2q8bL1 ASN 210 H 0.19 0.18 0.17 -0.55 8.53 8.52 2q8bL1 ASN 210 HA -0.04 0.31 1.04 -0.75 4.76 5.33 2q8bL1 ASN 210 HB2 0.07 0.01 0.14 -0.04 2.88 3.06 2q8bL1 ASN 210 HB3 0.04 -0.14 0.03 -0.04 2.79 2.68 2q8bL1 ASN 210 HD21 -0.01 0.03 -0.06 -0.04 7.03 6.95 2q8bL1 ASN 210 HD22 0.02 0.02 -0.02 -0.04 7.74 7.71 2q8bL1 ARG 211 H 0.09 0.68 0.32 -0.55 8.46 9.00 2q8bL1 ARG 211 HA 0.32 0.07 0.52 -0.75 4.34 4.49 2q8bL1 ARG 211 HB2 0.13 0.07 0.20 -0.04 1.90 2.26 2q8bL1 ARG 211 HB3 0.01 0.01 0.15 -0.04 1.80 1.93 2q8bL1 ARG 211 HG2 0.00 -0.04 0.07 -0.04 1.67 1.66 2q8bL1 ARG 211 HG3 0.04 -0.06 0.07 -0.04 1.67 1.68 2q8bL1 ASN 212 H 0.06 -0.04 -0.30 -0.55 8.53 7.70 2q8bL1 ASN 212 HA 0.03 0.15 0.35 -0.75 4.76 4.53 2q8bL1 ASN 212 HB2 0.03 -0.09 0.02 -0.04 2.88 2.79 2q8bL1 ASN 212 HB3 0.02 0.04 -0.07 -0.04 2.79 2.74 2q8bL1 ASN 212 HD21 -0.01 0.03 -0.01 -0.04 7.03 6.99 2q8bL1 ASN 212 HD22 -0.00 -0.01 -0.02 -0.04 7.74 7.67 2q8bL1 GLU 213 H 0.08 0.14 -0.32 -0.55 8.60 7.95 2q8bL1 GLU 213 HA 0.04 0.13 0.33 -0.75 4.29 4.03 2q8bL1 GLU 213 HB2 0.08 0.07 0.08 -0.04 2.09 2.28 2q8bL1 GLU 213 HB3 0.05 0.02 0.06 -0.04 1.99 2.08 2q8bL1 GLU 213 HG2 0.04 0.01 0.02 -0.04 2.34 2.36 2q8bL1 GLU 213 HG3 0.03 0.03 -0.04 -0.04 2.34 2.32