============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. TYR 23 0.840 -10.852 -10.681 0.135 -99.200 -91.000 PHE 25 1.000 -6.037 -3.489 -6.951 -99.200 -91.000 PHE 26 1.000 -15.093 -7.913 -3.023 -99.200 -91.000 HIS 34 0.900 -21.264 2.616 2.364 -99.200 -91.000 HIS 38 0.900 -26.051 4.579 0.296 -99.200 -91.000 PHE 45 1.000 -10.122 -2.445 9.002 -99.200 -91.000 PHE 48 1.000 -16.940 -2.610 2.450 -99.200 -91.000 TRP 56 1.040 -13.155 -13.270 -3.322 -99.200 -91.000 TRP6 56 1.020 -12.986 -12.291 -5.462 -99.200 -91.000 PHE 67 1.000 -14.292 -6.482 -8.212 -99.200 -91.000 TYR 78 0.840 4.595 -3.372 -8.429 -99.200 -91.000 TYR 85 0.840 13.468 -0.879 -4.679 -99.200 -91.000 PHE 96 1.000 14.180 3.807 -21.326 -99.200 -91.000 PHE 109 1.000 10.174 1.481 6.423 -99.200 -91.000 PHE 110 1.000 10.816 8.637 3.423 -99.200 -91.000 PHE 112 1.000 9.852 3.675 13.026 -99.200 -91.000 TYR 116 0.840 11.483 5.805 15.815 -99.200 -91.000 HIS 124 0.900 22.708 2.274 17.893 -99.200 -91.000 TRP 140 1.040 6.669 0.487 9.231 -99.200 -91.000 TRP6 140 1.020 6.246 2.162 10.839 -99.200 -91.000 TYR 151 0.840 5.063 7.131 13.311 -99.200 -91.000 TYR 162 0.840 0.148 10.506 -6.029 -99.200 -91.000 TYR 169 0.840 1.396 12.368 -15.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrqA19 GLY 1 HA2 -0.37 -0.11 0.13 -0.51 4.01 3.16 2yrqA19 GLY 1 HA3 -0.37 0.04 0.14 -0.51 4.01 3.31 2yrqA19 SER 2 H -0.10 0.13 0.07 -0.55 8.46 8.02 2yrqA19 SER 2 HA -0.04 0.20 0.91 -0.75 4.49 4.80 2yrqA19 SER 2 HB2 -0.00 0.02 0.04 -0.04 3.95 3.96 2yrqA19 SER 2 HB3 -0.01 -0.13 0.09 -0.04 3.93 3.84 2yrqA19 SER 3 H -0.02 0.02 0.15 -0.55 8.46 8.07 2yrqA19 SER 3 HA -0.03 0.09 0.41 -0.75 4.49 4.20 2yrqA19 SER 3 HB2 -0.01 0.08 0.07 -0.04 3.95 4.04 2yrqA19 SER 3 HB3 -0.02 -0.05 0.13 -0.04 3.93 3.95 2yrqA19 GLY 4 H 0.00 -0.19 -0.02 -0.55 8.43 7.67 2yrqA19 GLY 4 HA2 0.02 -0.15 0.33 -0.51 4.01 3.71 2yrqA19 GLY 4 HA3 0.03 0.26 0.31 -0.51 4.01 4.11 2yrqA19 SER 5 H 0.06 0.15 0.24 -0.55 8.46 8.37 2yrqA19 SER 5 HA -0.01 0.13 0.75 -0.75 4.49 4.61 2yrqA19 SER 5 HB2 -0.00 -0.07 0.01 -0.04 3.95 3.84 2yrqA19 SER 5 HB3 -0.03 0.02 0.15 -0.04 3.93 4.03 2yrqA19 SER 6 H -0.07 0.03 0.08 -0.55 8.46 7.95 2yrqA19 SER 6 HA -0.32 0.07 0.27 -0.75 4.49 3.75 2yrqA19 SER 6 HB2 -0.20 -0.10 0.03 -0.04 3.95 3.64 2yrqA19 SER 6 HB3 -0.14 0.03 0.06 -0.04 3.93 3.84 2yrqA19 GLY 7 H -0.65 0.04 0.03 -0.55 8.43 7.30 2yrqA19 GLY 7 HA2 -0.15 -0.09 0.41 -0.51 4.01 3.66 2yrqA19 GLY 7 HA3 -0.14 0.23 0.57 -0.51 4.01 4.17 2yrqA19 MET 8 H -0.10 0.11 0.17 -0.55 8.47 8.10 2yrqA19 MET 8 HA 0.02 0.21 0.88 -0.75 4.52 4.87 2yrqA19 MET 8 HB2 0.01 -0.13 0.13 -0.04 2.15 2.13 2yrqA19 MET 8 HB3 -0.06 0.05 0.06 -0.04 2.03 2.04 2yrqA19 MET 8 HG2 -0.04 0.02 0.08 -0.04 2.63 2.64 2yrqA19 MET 8 HG3 -0.01 -0.04 -0.20 -0.04 2.56 2.26 2yrqA19 MET 8 HE3 0.00 -0.02 -0.05 -0.04 2.10 2.00 2yrqA19 GLY 9 H 0.06 0.05 0.10 -0.55 8.43 8.09 2yrqA19 GLY 9 HA2 0.02 0.15 0.72 -0.51 4.01 4.39 2yrqA19 GLY 9 HA3 0.04 0.13 0.28 -0.51 4.01 3.95 2yrqA19 LYS 10 H 0.02 0.19 0.05 -0.55 8.42 8.12 2yrqA19 LYS 10 HA 0.01 0.02 0.31 -0.75 4.32 3.90 2yrqA19 LYS 10 HB2 0.02 0.14 -0.18 -0.04 1.87 1.81 2yrqA19 LYS 10 HB3 0.01 0.02 0.18 -0.04 1.79 1.97 2yrqA19 LYS 10 HG2 0.01 0.02 -0.00 -0.04 1.46 1.45 2yrqA19 LYS 10 HG3 0.01 -0.02 0.05 -0.04 1.46 1.47 2yrqA19 LYS 10 HD2 0.01 0.02 -0.04 -0.04 1.69 1.64 2yrqA19 LYS 10 HD3 0.02 -0.14 -0.41 -0.04 1.68 1.10 2yrqA19 LYS 10 HE2 0.01 0.00 -0.05 -0.04 2.99 2.92 2yrqA19 LYS 10 HE3 0.01 0.01 -0.06 -0.04 2.99 2.91 2yrqA19 GLY 11 H 0.03 -0.22 -0.83 -0.55 8.43 6.87 2yrqA19 GLY 11 HA2 0.04 -0.07 0.31 -0.51 4.01 3.78 2yrqA19 GLY 11 HA3 0.02 0.13 0.55 -0.51 4.01 4.20 2yrqA19 ASP 12 H 0.07 -0.07 0.16 -0.55 8.40 8.01 2yrqA19 ASP 12 HA 0.03 0.32 0.93 -0.75 4.63 5.15 2yrqA19 ASP 12 HB2 0.11 -0.09 0.14 -0.04 2.71 2.83 2yrqA19 ASP 12 HB3 0.05 0.04 0.11 -0.04 2.70 2.86 2yrqA19 PRO 13 HA -0.00 0.11 0.35 -0.51 4.44 4.38 2yrqA19 PRO 13 HB2 -0.08 0.06 0.06 -0.04 2.28 2.28 2yrqA19 PRO 13 HB3 -0.03 0.02 0.09 -0.04 2.02 2.06 2yrqA19 PRO 13 HG2 -0.04 0.04 -0.02 -0.04 2.03 1.97 2yrqA19 PRO 13 HG3 -0.03 0.04 0.05 -0.04 2.03 2.05 2yrqA19 PRO 13 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 2yrqA19 PRO 13 HD3 0.00 0.21 0.20 -0.04 3.65 4.02 2yrqA19 LYS 14 H 0.02 -0.09 -0.83 -0.55 8.42 6.97 2yrqA19 LYS 14 HA -0.09 0.07 0.34 -0.75 4.32 3.88 2yrqA19 LYS 14 HB2 -0.04 -0.06 0.01 -0.04 1.87 1.73 2yrqA19 LYS 14 HB3 -0.47 0.06 -0.06 -0.04 1.79 1.28 2yrqA19 LYS 14 HG2 0.01 -0.13 -0.02 -0.04 1.46 1.28 2yrqA19 LYS 14 HG3 0.02 0.04 -0.02 -0.04 1.46 1.46 2yrqA19 LYS 14 HD2 -0.00 0.00 -0.06 -0.04 1.69 1.59 2yrqA19 LYS 14 HD3 0.04 -0.05 -0.06 -0.04 1.68 1.57 2yrqA19 LYS 14 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 2yrqA19 LYS 14 HE3 -0.20 0.03 -0.02 -0.04 2.99 2.76 2yrqA19 LYS 15 H 0.14 0.06 -0.13 -0.55 8.42 7.94 2yrqA19 LYS 15 HA 0.35 0.01 0.30 -0.75 4.32 4.22 2yrqA19 LYS 15 HB2 0.19 -0.06 0.11 -0.04 1.87 2.07 2yrqA19 LYS 15 HB3 0.12 0.02 -0.07 -0.04 1.79 1.82 2yrqA19 LYS 15 HG2 0.16 -0.06 -0.02 -0.04 1.46 1.50 2yrqA19 LYS 15 HG3 0.29 0.15 -0.01 -0.04 1.46 1.85 2yrqA19 LYS 15 HD2 0.28 0.05 0.03 -0.04 1.69 2.01 2yrqA19 LYS 15 HD3 0.20 -0.08 0.03 -0.04 1.68 1.78 2yrqA19 LYS 15 HE2 0.20 0.04 0.00 -0.04 2.99 3.19 2yrqA19 LYS 15 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.93 2yrqA19 PRO 16 HA 0.07 0.12 0.46 -0.51 4.44 4.59 2yrqA19 PRO 16 HB2 0.18 -0.13 -0.03 -0.04 2.28 2.25 2yrqA19 PRO 16 HB3 0.05 0.11 0.04 -0.04 2.02 2.18 2yrqA19 PRO 16 HG2 0.14 -0.04 0.01 -0.04 2.03 2.10 2yrqA19 PRO 16 HG3 0.01 0.07 -0.13 -0.04 2.03 1.94 2yrqA19 PRO 16 HD2 0.29 0.01 0.17 -0.04 3.68 4.11 2yrqA19 PRO 16 HD3 0.22 0.18 0.08 -0.04 3.65 4.08 2yrqA19 ARG 17 H 0.08 0.16 0.08 -0.55 8.46 8.23 2yrqA19 ARG 17 HA 0.00 0.19 0.75 -0.75 4.34 4.52 2yrqA19 ARG 17 HB2 -0.03 0.00 0.15 -0.04 1.90 1.99 2yrqA19 ARG 17 HB3 0.00 0.06 0.00 -0.04 1.80 1.82 2yrqA19 ARG 17 HG2 0.03 -0.04 0.06 -0.04 1.67 1.68 2yrqA19 ARG 17 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 2yrqA19 ARG 17 HD2 -0.00 0.06 0.01 -0.04 3.22 3.25 2yrqA19 ARG 17 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 2yrqA19 GLY 18 H 0.32 0.10 -0.50 -0.55 8.43 7.80 2yrqA19 GLY 18 HA2 0.12 0.05 0.32 -0.51 4.01 3.98 2yrqA19 GLY 18 HA3 0.31 -0.03 0.28 -0.51 4.01 4.06 2yrqA19 LYS 19 H 0.16 0.02 -0.06 -0.55 8.42 7.98 2yrqA19 LYS 19 HA 0.19 -0.02 0.23 -0.75 4.32 3.97 2yrqA19 LYS 19 HB2 -0.05 0.02 -0.14 -0.04 1.87 1.65 2yrqA19 LYS 19 HB3 -0.01 0.04 -0.15 -0.04 1.79 1.62 2yrqA19 LYS 19 HG2 -1.07 -0.04 -0.06 -0.04 1.46 0.25 2yrqA19 LYS 19 HG3 -0.34 0.02 -0.23 -0.04 1.46 0.87 2yrqA19 LYS 19 HD2 -0.25 -0.04 -0.10 -0.04 1.69 1.25 2yrqA19 LYS 19 HD3 -0.28 0.01 -0.01 -0.04 1.68 1.36 2yrqA19 LYS 19 HE2 -0.39 0.03 -0.00 -0.04 2.99 2.59 2yrqA19 LYS 19 HE3 -2.14 0.01 -0.05 -0.04 2.99 0.77 2yrqA19 MET 20 H -0.01 0.16 0.15 -0.55 8.47 8.22 2yrqA19 MET 20 HA -0.34 0.16 0.78 -0.75 4.52 4.36 2yrqA19 MET 20 HB2 -3.50 -0.04 -0.03 -0.04 2.15 -1.46 2yrqA19 MET 20 HB3 -0.94 -0.15 -0.12 -0.04 2.03 0.78 2yrqA19 MET 20 HG2 -0.38 -0.09 -0.01 -0.04 2.63 2.12 2yrqA19 MET 20 HG3 -0.40 0.53 -0.40 -0.04 2.56 2.25 2yrqA19 MET 20 HE3 -0.16 -0.02 -0.17 -0.04 2.10 1.71 2yrqA19 SER 21 H -0.19 0.14 0.11 -0.55 8.46 7.98 2yrqA19 SER 21 HA 0.01 0.18 0.45 -0.75 4.49 4.37 2yrqA19 SER 21 HB2 -0.08 0.01 0.14 -0.04 3.95 3.98 2yrqA19 SER 21 HB3 -0.05 -0.11 0.10 -0.04 3.93 3.83 2yrqA19 SER 22 H 0.04 0.19 0.15 -0.55 8.46 8.30 2yrqA19 SER 22 HA 0.17 0.14 0.33 -0.75 4.49 4.38 2yrqA19 SER 22 HB2 0.09 0.07 -0.02 -0.04 3.95 4.05 2yrqA19 SER 22 HB3 0.19 0.06 0.10 -0.04 3.93 4.23 2yrqA19 TYR 23 H -0.34 0.07 -0.20 -0.55 8.29 7.27 2yrqA19 TYR 23 HA -0.98 0.11 0.43 -0.75 4.56 3.37 2yrqA19 TYR 23 HB2 -1.05 0.04 0.06 -0.04 3.06 2.07 2yrqA19 TYR 23 HB3 -0.39 -0.07 0.06 -0.04 2.98 2.54 2yrqA19 TYR 23 HD2 -0.82 -0.01 -0.08 -0.04 7.15 6.20 2yrqA19 TYR 23 HE2 0.06 0.17 -0.15 -0.04 6.85 6.88 2yrqA19 ALA 24 H -0.08 -0.01 -0.15 -0.55 8.40 7.62 2yrqA19 ALA 24 HA -0.12 0.05 0.30 -0.75 4.34 3.82 2yrqA19 ALA 24 HB3 -0.20 0.02 0.09 -0.04 1.41 1.27 2yrqA19 PHE 25 H -0.04 0.57 -0.56 -0.55 8.34 7.76 2yrqA19 PHE 25 HA 0.00 0.10 0.53 -0.75 4.62 4.49 2yrqA19 PHE 25 HB2 0.07 0.13 0.04 -0.04 3.15 3.35 2yrqA19 PHE 25 HB3 0.17 -0.04 -0.03 -0.04 3.06 3.11 2yrqA19 PHE 25 HD2 0.05 -0.00 -0.05 -0.04 7.28 7.24 2yrqA19 PHE 25 HE2 0.04 0.01 0.04 -0.04 7.38 7.43 2yrqA19 PHE 25 HZ 0.05 0.00 -0.06 -0.04 7.32 7.27 2yrqA19 PHE 26 H 0.13 0.65 0.17 -0.55 8.34 8.74 2yrqA19 PHE 26 HA 0.02 -0.04 0.40 -0.75 4.62 4.24 2yrqA19 PHE 26 HB2 -1.56 -0.04 0.15 -0.04 3.15 1.66 2yrqA19 PHE 26 HB3 -0.70 0.14 0.28 -0.04 3.06 2.74 2yrqA19 PHE 26 HD2 -0.67 -0.01 -0.01 -0.04 7.28 6.55 2yrqA19 PHE 26 HE2 -0.02 0.05 -0.02 -0.04 7.38 7.34 2yrqA19 PHE 26 HZ 0.02 -0.04 -0.16 -0.04 7.32 7.10 2yrqA19 VAL 27 H -0.28 0.78 -0.24 -0.55 8.24 7.94 2yrqA19 VAL 27 HA -0.67 -0.03 0.34 -0.75 4.13 3.02 2yrqA19 VAL 27 HB -0.25 0.18 -0.01 -0.04 2.12 2.00 2yrqA19 VAL 27 HG13 -0.06 -0.02 -0.06 -0.04 0.97 0.79 2yrqA19 VAL 27 HG23 -0.98 -0.02 -0.08 -0.04 0.95 -0.16 2yrqA19 GLN 28 H -0.06 0.56 -0.31 -0.55 8.47 8.11 2yrqA19 GLN 28 HA -0.02 0.05 0.71 -0.75 4.36 4.35 2yrqA19 GLN 28 HB2 0.03 0.06 0.13 -0.04 2.15 2.32 2yrqA19 GLN 28 HB3 0.11 0.05 0.12 -0.04 2.02 2.27 2yrqA19 GLN 28 HG2 0.02 -0.09 -0.03 -0.04 2.40 2.26 2yrqA19 GLN 28 HG3 0.01 -0.02 0.02 -0.04 2.39 2.36 2yrqA19 GLN 28 HE21 0.06 0.03 0.01 -0.04 6.97 7.03 2yrqA19 GLN 28 HE22 0.11 0.01 -0.02 -0.04 7.69 7.74 2yrqA19 THR 29 H 0.08 0.72 0.10 -0.55 8.28 8.63 2yrqA19 THR 29 HA 0.10 0.01 0.34 -0.75 4.39 4.09 2yrqA19 THR 29 HB 0.39 0.05 0.08 -0.04 4.32 4.80 2yrqA19 THR 29 HG23 0.17 -0.01 0.00 -0.04 1.22 1.34 2yrqA19 CYS 30 H -0.06 0.56 -0.39 -0.55 8.50 8.06 2yrqA19 CYS 30 HA 0.16 0.05 0.54 -0.75 4.58 4.57 2yrqA19 CYS 30 HB2 0.05 0.11 0.07 -0.04 2.97 3.15 2yrqA19 CYS 30 HB3 0.21 -0.05 -0.02 -0.04 2.97 3.07 2yrqA19 ARG 31 H 0.12 0.31 -0.07 -0.55 8.46 8.27 2yrqA19 ARG 31 HA -1.04 -0.03 0.39 -0.75 4.34 2.91 2yrqA19 ARG 31 HB2 -0.86 -0.06 0.13 -0.04 1.90 1.07 2yrqA19 ARG 31 HB3 -0.43 0.19 0.28 -0.04 1.80 1.80 2yrqA19 ARG 31 HG2 -0.10 0.21 0.15 -0.04 1.67 1.89 2yrqA19 ARG 31 HG3 -0.17 -0.02 -0.39 -0.04 1.67 1.05 2yrqA19 ARG 31 HD2 -0.06 -0.01 -0.01 -0.04 3.22 3.10 2yrqA19 ARG 31 HD3 -0.14 -0.04 -0.01 -0.04 3.22 2.99 2yrqA19 GLU 32 H -0.02 0.59 -0.41 -0.55 8.60 8.22 2yrqA19 GLU 32 HA -0.01 0.06 0.48 -0.75 4.29 4.06 2yrqA19 GLU 32 HB2 0.03 0.07 0.06 -0.04 2.09 2.21 2yrqA19 GLU 32 HB3 0.01 -0.02 -0.05 -0.04 1.99 1.90 2yrqA19 GLU 32 HG2 -0.01 -0.05 -0.06 -0.04 2.34 2.18 2yrqA19 GLU 32 HG3 0.02 0.17 -0.14 -0.04 2.34 2.35 2yrqA19 GLU 33 H 0.07 0.44 -0.04 -0.55 8.60 8.52 2yrqA19 GLU 33 HA 0.04 0.01 0.35 -0.75 4.29 3.94 2yrqA19 GLU 33 HB2 0.13 0.08 0.23 -0.04 2.09 2.50 2yrqA19 GLU 33 HB3 0.09 -0.07 0.03 -0.04 1.99 2.01 2yrqA19 GLU 33 HG2 0.05 -0.05 0.09 -0.04 2.34 2.38 2yrqA19 GLU 33 HG3 0.09 0.32 0.17 -0.04 2.34 2.88 2yrqA19 HIS 34 H 0.17 0.53 -0.38 -0.55 8.41 8.19 2yrqA19 HIS 34 HA 0.13 -0.02 0.40 -0.75 4.63 4.39 2yrqA19 HIS 34 HB2 0.15 -0.04 0.05 -0.04 3.26 3.38 2yrqA19 HIS 34 HB3 -0.02 0.14 0.13 -0.04 3.20 3.41 2yrqA19 HIS 34 HD2 -0.02 0.04 -0.04 -0.04 6.97 6.91 2yrqA19 HIS 34 HE1 -0.01 -0.08 -0.12 -0.04 7.75 7.50 2yrqA19 LYS 35 H 0.20 0.38 -0.00 -0.55 8.42 8.45 2yrqA19 LYS 35 HA 0.04 0.15 0.24 -0.75 4.32 4.00 2yrqA19 LYS 35 HB2 0.03 0.12 0.17 -0.04 1.87 2.14 2yrqA19 LYS 35 HB3 0.02 -0.04 -0.03 -0.04 1.79 1.70 2yrqA19 LYS 35 HG2 0.02 -0.06 0.07 -0.04 1.46 1.44 2yrqA19 LYS 35 HG3 0.11 0.06 0.13 -0.04 1.46 1.72 2yrqA19 LYS 35 HD2 0.10 -0.06 0.19 -0.04 1.69 1.88 2yrqA19 LYS 35 HD3 -0.04 0.08 0.10 -0.04 1.68 1.78 2yrqA19 LYS 35 HE2 -0.01 -0.02 0.09 -0.04 2.99 3.01 2yrqA19 LYS 35 HE3 -0.17 -0.06 0.06 -0.04 2.99 2.77 2yrqA19 LYS 36 H -0.00 0.24 -1.02 -0.55 8.42 7.08 2yrqA19 LYS 36 HA -0.04 0.00 0.45 -0.75 4.32 3.98 2yrqA19 LYS 36 HB2 -0.01 0.23 0.14 -0.04 1.87 2.19 2yrqA19 LYS 36 HB3 -0.03 -0.08 -0.02 -0.04 1.79 1.61 2yrqA19 LYS 36 HG2 -0.01 -0.00 -0.09 -0.04 1.46 1.32 2yrqA19 LYS 36 HG3 -0.00 -0.06 -0.08 -0.04 1.46 1.28 2yrqA19 LYS 36 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 2yrqA19 LYS 36 HD3 -0.02 -0.02 -0.01 -0.04 1.68 1.59 2yrqA19 LYS 36 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2yrqA19 LYS 36 HE3 -0.02 0.05 0.02 -0.04 2.99 3.00 2yrqA19 LYS 37 H -0.07 0.50 0.20 -0.55 8.42 8.49 2yrqA19 LYS 37 HA -0.21 -0.02 0.49 -0.75 4.32 3.83 2yrqA19 LYS 37 HB2 -0.04 -0.00 0.19 -0.04 1.87 1.98 2yrqA19 LYS 37 HB3 -0.40 -0.10 0.05 -0.04 1.79 1.30 2yrqA19 LYS 37 HG2 -0.02 0.26 0.15 -0.04 1.46 1.81 2yrqA19 LYS 37 HG3 0.03 -0.10 0.01 -0.04 1.46 1.37 2yrqA19 LYS 37 HD2 -0.04 -0.07 0.02 -0.04 1.69 1.57 2yrqA19 LYS 37 HD3 -0.10 0.03 0.05 -0.04 1.68 1.61 2yrqA19 LYS 37 HE2 -0.02 0.05 -0.00 -0.04 2.99 2.97 2yrqA19 LYS 37 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 2yrqA19 HIS 38 H -0.24 0.72 -0.18 -0.55 8.41 8.16 2yrqA19 HIS 38 HA -0.10 0.16 0.83 -0.75 4.63 4.77 2yrqA19 HIS 38 HB2 -0.40 -0.02 0.06 -0.04 3.26 2.86 2yrqA19 HIS 38 HB3 -0.09 -0.12 0.02 -0.04 3.20 2.97 2yrqA19 HIS 38 HD2 -0.03 -0.03 -0.03 -0.04 6.97 6.84 2yrqA19 HIS 38 HE1 0.01 -0.02 -0.06 -0.04 7.75 7.63 2yrqA19 PRO 39 HA -0.01 0.20 0.53 -0.51 4.44 4.66 2yrqA19 PRO 39 HB2 -0.00 -0.04 -0.00 -0.04 2.28 2.19 2yrqA19 PRO 39 HB3 -0.02 0.14 0.13 -0.04 2.02 2.23 2yrqA19 PRO 39 HG2 -0.01 -0.16 0.14 -0.04 2.03 1.96 2yrqA19 PRO 39 HG3 -0.03 0.07 0.08 -0.04 2.03 2.11 2yrqA19 PRO 39 HD2 -0.04 0.01 0.18 -0.04 3.68 3.78 2yrqA19 PRO 39 HD3 -0.08 0.39 -0.16 -0.04 3.65 3.76 2yrqA19 ASP 40 H 0.02 0.12 -0.01 -0.55 8.40 7.98 2yrqA19 ASP 40 HA 0.03 0.07 0.36 -0.75 4.63 4.33 2yrqA19 ASP 40 HB2 0.03 -0.02 -0.05 -0.04 2.71 2.64 2yrqA19 ASP 40 HB3 0.02 0.01 0.08 -0.04 2.70 2.77 2yrqA19 ALA 41 H 0.07 -0.03 -0.49 -0.55 8.40 7.40 2yrqA19 ALA 41 HA 0.07 -0.08 0.28 -0.75 4.34 3.86 2yrqA19 ALA 41 HB3 0.16 0.01 -0.05 -0.04 1.41 1.49 2yrqA19 SER 42 H 0.07 0.06 0.12 -0.55 8.46 8.16 2yrqA19 SER 42 HA 0.06 0.24 0.83 -0.75 4.49 4.87 2yrqA19 SER 42 HB2 0.04 0.09 0.10 -0.04 3.95 4.14 2yrqA19 SER 42 HB3 0.03 -0.09 0.20 -0.04 3.93 4.03 2yrqA19 VAL 43 H 0.03 0.36 0.07 -0.55 8.24 8.15 2yrqA19 VAL 43 HA -0.02 0.05 0.77 -0.75 4.13 4.17 2yrqA19 VAL 43 HB -0.46 0.03 -0.02 -0.04 2.12 1.62 2yrqA19 VAL 43 HG13 -0.19 0.01 0.11 -0.04 0.97 0.86 2yrqA19 VAL 43 HG23 -0.06 0.03 -0.08 -0.04 0.95 0.80 2yrqA19 ASN 44 H 0.02 0.15 0.17 -0.55 8.53 8.32 2yrqA19 ASN 44 HA 0.06 0.14 0.43 -0.75 4.76 4.63 2yrqA19 ASN 44 HB2 0.03 -0.20 0.10 -0.04 2.88 2.76 2yrqA19 ASN 44 HB3 0.04 -0.04 0.16 -0.04 2.79 2.91 2yrqA19 ASN 44 HD21 0.02 0.09 0.03 -0.04 7.03 7.13 2yrqA19 ASN 44 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 2yrqA19 PHE 45 H 0.18 0.17 0.22 -0.55 8.34 8.35 2yrqA19 PHE 45 HA 0.00 0.23 0.56 -0.75 4.62 4.66 2yrqA19 PHE 45 HB2 -0.02 0.12 0.12 -0.04 3.15 3.34 2yrqA19 PHE 45 HB3 0.00 -0.05 0.19 -0.04 3.06 3.16 2yrqA19 PHE 45 HD2 0.00 0.01 0.03 -0.04 7.28 7.27 2yrqA19 PHE 45 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 2yrqA19 PHE 45 HZ 0.00 0.03 -0.03 -0.04 7.32 7.28 2yrqA19 SER 46 H -0.04 0.08 0.05 -0.55 8.46 8.00 2yrqA19 SER 46 HA -0.54 0.16 0.52 -0.75 4.49 3.87 2yrqA19 SER 46 HB2 -0.11 0.04 0.12 -0.04 3.95 3.96 2yrqA19 SER 46 HB3 -0.07 0.01 0.05 -0.04 3.93 3.87 2yrqA19 GLU 47 H -0.03 0.02 -0.23 -0.55 8.60 7.81 2yrqA19 GLU 47 HA -0.03 0.10 0.37 -0.75 4.29 3.97 2yrqA19 GLU 47 HB2 -0.00 0.07 0.04 -0.04 2.09 2.16 2yrqA19 GLU 47 HB3 0.00 -0.04 0.09 -0.04 1.99 2.01 2yrqA19 GLU 47 HG2 0.06 0.10 0.04 -0.04 2.34 2.50 2yrqA19 GLU 47 HG3 0.08 0.12 -0.30 -0.04 2.34 2.20 2yrqA19 PHE 48 H 0.11 0.32 -0.35 -0.55 8.34 7.88 2yrqA19 PHE 48 HA -0.06 0.04 0.39 -0.75 4.62 4.24 2yrqA19 PHE 48 HB2 -0.06 0.19 0.10 -0.04 3.15 3.34 2yrqA19 PHE 48 HB3 -0.04 0.08 0.01 -0.04 3.06 3.07 2yrqA19 PHE 48 HD2 -0.12 0.01 -0.03 -0.04 7.28 7.10 2yrqA19 PHE 48 HE2 -0.17 0.11 0.03 -0.04 7.38 7.31 2yrqA19 PHE 48 HZ -0.08 -0.11 -0.55 -0.04 7.32 6.53 2yrqA19 SER 49 H -0.06 0.22 -0.48 -0.55 8.46 7.59 2yrqA19 SER 49 HA 0.01 0.09 0.48 -0.75 4.49 4.32 2yrqA19 SER 49 HB2 -0.38 0.23 0.19 -0.04 3.95 3.95 2yrqA19 SER 49 HB3 -0.24 -0.05 0.20 -0.04 3.93 3.80 2yrqA19 LYS 50 H -0.09 0.65 0.11 -0.55 8.42 8.53 2yrqA19 LYS 50 HA -0.01 0.01 0.36 -0.75 4.32 3.93 2yrqA19 LYS 50 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.85 2yrqA19 LYS 50 HB3 -0.06 0.02 0.15 -0.04 1.79 1.86 2yrqA19 LYS 50 HG2 -0.05 0.11 0.20 -0.04 1.46 1.67 2yrqA19 LYS 50 HG3 -0.03 0.06 -0.16 -0.04 1.46 1.29 2yrqA19 LYS 50 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.59 2yrqA19 LYS 50 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.57 2yrqA19 LYS 50 HE2 -0.05 -0.06 -0.26 -0.04 2.99 2.58 2yrqA19 LYS 50 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 2yrqA19 LYS 51 H -0.05 0.38 -0.53 -0.55 8.42 7.66 2yrqA19 LYS 51 HA -0.01 0.01 0.48 -0.75 4.32 4.05 2yrqA19 LYS 51 HB2 -0.16 0.19 0.17 -0.04 1.87 2.03 2yrqA19 LYS 51 HB3 -0.13 -0.04 -0.06 -0.04 1.79 1.52 2yrqA19 LYS 51 HG2 -0.04 -0.06 0.00 -0.04 1.46 1.32 2yrqA19 LYS 51 HG3 -0.05 0.10 0.04 -0.04 1.46 1.51 2yrqA19 LYS 51 HD2 -0.09 0.00 -0.07 -0.04 1.69 1.49 2yrqA19 LYS 51 HD3 -0.06 -0.02 -0.05 -0.04 1.68 1.51 2yrqA19 LYS 51 HE2 -0.02 0.00 -0.04 -0.04 2.99 2.89 2yrqA19 LYS 51 HE3 -0.02 -0.02 -0.03 -0.04 2.99 2.88 2yrqA19 CYS 52 H -0.13 0.60 -0.04 -0.55 8.50 8.38 2yrqA19 CYS 52 HA 0.14 -0.04 0.29 -0.75 4.58 4.22 2yrqA19 CYS 52 HB2 -0.00 0.19 0.26 -0.04 2.97 3.38 2yrqA19 CYS 52 HB3 0.00 -0.11 0.02 -0.04 2.97 2.84 2yrqA19 SER 53 H 0.17 0.29 -1.04 -0.55 8.46 7.32 2yrqA19 SER 53 HA 0.33 0.01 0.45 -0.75 4.49 4.52 2yrqA19 SER 53 HB2 0.11 0.01 0.07 -0.04 3.95 4.09 2yrqA19 SER 53 HB3 0.07 0.22 0.23 -0.04 3.93 4.41 2yrqA19 GLU 54 H 0.07 0.35 0.19 -0.55 8.60 8.66 2yrqA19 GLU 54 HA 0.03 0.01 0.44 -0.75 4.29 4.03 2yrqA19 GLU 54 HB2 0.02 0.06 0.10 -0.04 2.09 2.23 2yrqA19 GLU 54 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 2yrqA19 GLU 54 HG2 0.01 -0.03 0.08 -0.04 2.34 2.36 2yrqA19 GLU 54 HG3 0.02 0.12 0.17 -0.04 2.34 2.61 2yrqA19 ARG 55 H 0.12 0.67 -0.51 -0.55 8.46 8.19 2yrqA19 ARG 55 HA 0.04 0.05 0.49 -0.75 4.34 4.18 2yrqA19 ARG 55 HB2 0.05 -0.05 -0.13 -0.04 1.90 1.73 2yrqA19 ARG 55 HB3 0.17 0.04 -0.23 -0.04 1.80 1.74 2yrqA19 ARG 55 HG2 0.25 0.01 -0.26 -0.04 1.67 1.63 2yrqA19 ARG 55 HG3 0.10 -0.03 -0.04 -0.04 1.67 1.65 2yrqA19 ARG 55 HD2 0.13 0.01 -0.13 -0.04 3.22 3.18 2yrqA19 ARG 55 HD3 0.29 -0.01 -0.11 -0.04 3.22 3.35 2yrqA19 TRP 56 H 0.30 0.45 -0.25 -0.55 7.97 7.92 2yrqA19 TRP 56 HA -0.59 0.01 0.52 -0.75 4.62 3.82 2yrqA19 TRP 56 HB2 -0.43 -0.06 0.14 -0.04 3.23 2.84 2yrqA19 TRP 56 HB3 0.15 0.20 0.34 -0.04 3.23 3.88 2yrqA19 TRP 56 HD1 -0.14 0.03 -0.05 -0.04 7.22 7.02 2yrqA19 TRP 56 HE1 -0.09 -0.03 -0.06 -0.04 10.20 9.99 2yrqA19 TRP 56 HE3 -1.42 0.04 0.01 -0.04 7.59 6.18 2yrqA19 TRP 56 HZ2 -0.03 -0.02 -0.03 -0.04 7.44 7.32 2yrqA19 TRP 56 HZ3 -0.43 0.01 -0.03 -0.04 7.13 6.63 2yrqA19 TRP 56 HH2 -0.02 -0.02 -0.02 -0.04 7.19 7.09 2yrqA19 LYS 57 H 0.01 0.44 -0.05 -0.55 8.42 8.26 2yrqA19 LYS 57 HA -0.52 0.05 0.42 -0.75 4.32 3.51 2yrqA19 LYS 57 HB2 -0.12 -0.02 -0.00 -0.04 1.87 1.68 2yrqA19 LYS 57 HB3 -0.05 -0.02 0.08 -0.04 1.79 1.76 2yrqA19 LYS 57 HG2 -0.01 0.04 0.18 -0.04 1.46 1.63 2yrqA19 LYS 57 HG3 -0.07 0.06 0.02 -0.04 1.46 1.44 2yrqA19 LYS 57 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.58 2yrqA19 LYS 57 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 2yrqA19 LYS 57 HE2 -0.01 0.04 0.15 -0.04 2.99 3.13 2yrqA19 LYS 57 HE3 -0.03 0.00 0.02 -0.04 2.99 2.94 2yrqA19 THR 58 H -0.11 0.30 -0.26 -0.55 8.28 7.66 2yrqA19 THR 58 HA -0.11 -0.01 0.32 -0.75 4.39 3.83 2yrqA19 THR 58 HB -0.05 0.03 0.12 -0.04 4.32 4.39 2yrqA19 THR 58 HG23 -0.03 -0.04 0.01 -0.04 1.22 1.12 2yrqA19 MET 59 H -0.23 0.19 -0.61 -0.55 8.47 7.27 2yrqA19 MET 59 HA -0.10 -0.12 0.36 -0.75 4.52 3.89 2yrqA19 MET 59 HB2 -0.51 0.36 0.12 -0.04 2.15 2.08 2yrqA19 MET 59 HB3 -0.25 -0.12 -0.04 -0.04 2.03 1.58 2yrqA19 MET 59 HG2 0.01 -0.12 0.02 -0.04 2.63 2.51 2yrqA19 MET 59 HG3 -0.05 0.12 0.09 -0.04 2.56 2.67 2yrqA19 MET 59 HE3 -0.21 -0.02 -0.08 -0.04 2.10 1.75 2yrqA19 SER 60 H -0.08 0.02 0.22 -0.55 8.46 8.08 2yrqA19 SER 60 HA -0.12 0.22 0.48 -0.75 4.49 4.32 2yrqA19 SER 60 HB2 -0.05 -0.13 0.19 -0.04 3.95 3.92 2yrqA19 SER 60 HB3 -0.05 0.15 0.19 -0.04 3.93 4.18 2yrqA19 ALA 61 H -0.08 0.20 0.21 -0.55 8.40 8.19 2yrqA19 ALA 61 HA -0.10 0.15 0.41 -0.75 4.34 4.05 2yrqA19 ALA 61 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 2yrqA19 LYS 62 H -0.03 0.09 -0.18 -0.55 8.42 7.75 2yrqA19 LYS 62 HA 0.01 0.09 0.41 -0.75 4.32 4.07 2yrqA19 LYS 62 HB2 0.01 0.06 0.05 -0.04 1.87 1.95 2yrqA19 LYS 62 HB3 -0.00 0.01 0.10 -0.04 1.79 1.86 2yrqA19 LYS 62 HG2 -0.01 -0.09 0.02 -0.04 1.46 1.34 2yrqA19 LYS 62 HG3 0.01 0.09 -0.19 -0.04 1.46 1.34 2yrqA19 LYS 62 HD2 0.01 0.04 -0.04 -0.04 1.69 1.65 2yrqA19 LYS 62 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 2yrqA19 LYS 62 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 2yrqA19 LYS 62 HE3 0.02 0.03 -0.03 -0.04 2.99 2.97 2yrqA19 GLU 63 H -0.01 0.12 -0.38 -0.55 8.60 7.78 2yrqA19 GLU 63 HA 0.10 0.07 0.44 -0.75 4.29 4.15 2yrqA19 GLU 63 HB2 -0.02 0.18 0.03 -0.04 2.09 2.24 2yrqA19 GLU 63 HB3 0.14 0.03 0.02 -0.04 1.99 2.13 2yrqA19 GLU 63 HG2 0.01 -0.13 0.04 -0.04 2.34 2.23 2yrqA19 GLU 63 HG3 0.01 -0.03 0.08 -0.04 2.34 2.37 2yrqA19 LYS 64 H -0.03 0.46 -0.17 -0.55 8.42 8.13 2yrqA19 LYS 64 HA 0.37 0.04 0.45 -0.75 4.32 4.43 2yrqA19 LYS 64 HB2 -0.09 0.05 0.09 -0.04 1.87 1.88 2yrqA19 LYS 64 HB3 0.10 -0.10 0.02 -0.04 1.79 1.77 2yrqA19 LYS 64 HG2 -1.17 -0.05 -0.02 -0.04 1.46 0.18 2yrqA19 LYS 64 HG3 -0.51 0.21 -0.11 -0.04 1.46 1.01 2yrqA19 LYS 64 HD2 -0.51 -0.05 -0.04 -0.04 1.69 1.04 2yrqA19 LYS 64 HD3 -1.01 -0.15 -0.02 -0.04 1.68 0.46 2yrqA19 LYS 64 HE2 -3.57 -0.10 -0.04 -0.04 2.99 -0.76 2yrqA19 LYS 64 HE3 -1.11 0.32 0.06 -0.04 2.99 2.22 2yrqA19 GLY 65 H 0.07 0.61 -0.18 -0.55 8.43 8.38 2yrqA19 GLY 65 HA2 0.09 -0.01 0.35 -0.51 4.01 3.93 2yrqA19 GLY 65 HA3 0.06 0.08 0.34 -0.51 4.01 3.98 2yrqA19 LYS 66 H 0.06 0.33 -0.09 -0.55 8.42 8.17 2yrqA19 LYS 66 HA 0.01 0.01 0.37 -0.75 4.32 3.96 2yrqA19 LYS 66 HB2 -0.12 0.00 0.02 -0.04 1.87 1.74 2yrqA19 LYS 66 HB3 -0.03 0.02 0.13 -0.04 1.79 1.87 2yrqA19 LYS 66 HG2 0.06 0.12 0.03 -0.04 1.46 1.63 2yrqA19 LYS 66 HG3 -0.40 -0.01 0.01 -0.04 1.46 1.01 2yrqA19 LYS 66 HD2 -0.09 -0.03 0.03 -0.04 1.69 1.56 2yrqA19 LYS 66 HD3 0.01 0.03 0.09 -0.04 1.68 1.77 2yrqA19 LYS 66 HE2 0.16 0.17 0.13 -0.04 2.99 3.41 2yrqA19 LYS 66 HE3 -0.25 -0.04 0.03 -0.04 2.99 2.70 2yrqA19 PHE 67 H 0.20 0.27 -0.27 -0.55 8.34 7.99 2yrqA19 PHE 67 HA 0.11 -0.01 0.41 -0.75 4.62 4.38 2yrqA19 PHE 67 HB2 0.30 0.17 0.23 -0.04 3.15 3.80 2yrqA19 PHE 67 HB3 0.25 -0.09 0.08 -0.04 3.06 3.25 2yrqA19 PHE 67 HD2 0.22 0.13 0.10 -0.04 7.28 7.69 2yrqA19 PHE 67 HE2 0.24 -0.01 0.00 -0.04 7.38 7.57 2yrqA19 PHE 67 HZ 0.30 0.01 -0.02 -0.04 7.32 7.57 2yrqA19 GLU 68 H 0.28 0.81 -0.09 -0.55 8.60 9.06 2yrqA19 GLU 68 HA 0.21 -0.12 0.48 -0.75 4.29 4.10 2yrqA19 GLU 68 HB2 0.13 0.23 0.23 -0.04 2.09 2.65 2yrqA19 GLU 68 HB3 0.13 -0.08 0.04 -0.04 1.99 2.04 2yrqA19 GLU 68 HG2 0.30 0.11 0.02 -0.04 2.34 2.72 2yrqA19 GLU 68 HG3 0.16 -0.04 -0.09 -0.04 2.34 2.33 2yrqA19 ASP 69 H 0.10 0.56 -0.02 -0.55 8.40 8.49 2yrqA19 ASP 69 HA 0.06 -0.01 0.40 -0.75 4.63 4.32 2yrqA19 ASP 69 HB2 0.04 -0.01 0.11 -0.04 2.71 2.82 2yrqA19 ASP 69 HB3 0.02 0.10 0.10 -0.04 2.70 2.88 2yrqA19 MET 70 H 0.05 0.50 -0.22 -0.55 8.47 8.26 2yrqA19 MET 70 HA -0.02 0.04 0.46 -0.75 4.52 4.24 2yrqA19 MET 70 HB2 0.00 0.07 0.19 -0.04 2.15 2.36 2yrqA19 MET 70 HB3 -0.15 -0.03 0.04 -0.04 2.03 1.85 2yrqA19 MET 70 HG2 -0.06 -0.05 0.01 -0.04 2.63 2.49 2yrqA19 MET 70 HG3 -0.07 0.16 -0.04 -0.04 2.56 2.58 2yrqA19 MET 70 HE3 -0.38 -0.02 -0.06 -0.04 2.10 1.60 2yrqA19 ALA 71 H 0.15 0.67 0.10 -0.55 8.40 8.78 2yrqA19 ALA 71 HA 0.41 0.06 0.44 -0.75 4.34 4.49 2yrqA19 ALA 71 HB3 0.27 -0.01 0.06 -0.04 1.41 1.69 2yrqA19 LYS 72 H 0.12 0.71 -0.03 -0.55 8.42 8.67 2yrqA19 LYS 72 HA 0.08 -0.01 0.41 -0.75 4.32 4.04 2yrqA19 LYS 72 HB2 0.06 -0.06 0.06 -0.04 1.87 1.89 2yrqA19 LYS 72 HB3 0.08 0.04 0.14 -0.04 1.79 2.01 2yrqA19 LYS 72 HG2 0.07 0.11 0.24 -0.04 1.46 1.84 2yrqA19 LYS 72 HG3 0.05 0.03 -0.18 -0.04 1.46 1.32 2yrqA19 LYS 72 HD2 0.05 -0.04 -0.04 -0.04 1.69 1.62 2yrqA19 LYS 72 HD3 0.06 -0.05 -0.11 -0.04 1.68 1.54 2yrqA19 LYS 72 HE2 0.04 0.05 0.05 -0.04 2.99 3.09 2yrqA19 LYS 72 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.95 2yrqA19 ALA 73 H 0.06 0.52 -0.25 -0.55 8.40 8.19 2yrqA19 ALA 73 HA 0.05 -0.01 0.45 -0.75 4.34 4.07 2yrqA19 ALA 73 HB3 0.03 0.03 0.18 -0.04 1.41 1.60 2yrqA19 ASP 74 H 0.09 0.64 -0.18 -0.55 8.40 8.41 2yrqA19 ASP 74 HA 0.10 -0.04 0.41 -0.75 4.63 4.35 2yrqA19 ASP 74 HB2 0.28 0.29 0.25 -0.04 2.71 3.48 2yrqA19 ASP 74 HB3 0.28 -0.15 0.02 -0.04 2.70 2.81 2yrqA19 LYS 75 H 0.10 0.44 -0.40 -0.55 8.42 8.00 2yrqA19 LYS 75 HA 0.04 -0.05 0.31 -0.75 4.32 3.86 2yrqA19 LYS 75 HB2 0.06 0.30 0.13 -0.04 1.87 2.32 2yrqA19 LYS 75 HB3 0.04 -0.07 0.05 -0.04 1.79 1.77 2yrqA19 LYS 75 HG2 0.05 0.09 0.08 -0.04 1.46 1.64 2yrqA19 LYS 75 HG3 0.04 -0.04 0.09 -0.04 1.46 1.51 2yrqA19 LYS 75 HD2 -0.06 -0.01 0.02 -0.04 1.69 1.60 2yrqA19 LYS 75 HD3 -0.03 -0.05 -0.07 -0.04 1.68 1.49 2yrqA19 LYS 75 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.88 2yrqA19 LYS 75 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2yrqA19 ALA 76 H 0.10 0.44 -0.66 -0.55 8.40 7.73 2yrqA19 ALA 76 HA 0.10 0.09 0.67 -0.75 4.34 4.44 2yrqA19 ALA 76 HB3 0.06 0.01 0.13 -0.04 1.41 1.57 2yrqA19 ARG 77 H 0.08 0.27 0.15 -0.55 8.46 8.42 2yrqA19 ARG 77 HA 0.05 0.03 0.36 -0.75 4.34 4.03 2yrqA19 ARG 77 HB2 0.06 0.02 0.08 -0.04 1.90 2.02 2yrqA19 ARG 77 HB3 0.06 0.02 0.15 -0.04 1.80 1.99 2yrqA19 ARG 77 HG2 0.08 -0.01 0.02 -0.04 1.67 1.72 2yrqA19 ARG 77 HG3 0.14 0.11 0.17 -0.04 1.67 2.05 2yrqA19 ARG 77 HD2 0.14 0.01 -0.66 -0.04 3.22 2.67 2yrqA19 ARG 77 HD3 0.09 0.01 -0.17 -0.04 3.22 3.11 2yrqA19 TYR 78 H 0.22 0.69 -0.42 -0.55 8.29 8.23 2yrqA19 TYR 78 HA 0.06 -0.03 0.33 -0.75 4.56 4.17 2yrqA19 TYR 78 HB2 0.08 -0.17 0.03 -0.04 3.06 2.96 2yrqA19 TYR 78 HB3 0.06 0.23 -0.03 -0.04 2.98 3.20 2yrqA19 TYR 78 HD2 0.04 -0.00 0.00 -0.04 7.15 7.15 2yrqA19 TYR 78 HE2 0.03 -0.01 -0.12 -0.04 6.85 6.71 2yrqA19 GLU 79 H 0.13 0.57 -0.19 -0.55 8.60 8.57 2yrqA19 GLU 79 HA -0.34 -0.05 0.35 -0.75 4.29 3.50 2yrqA19 GLU 79 HB2 0.00 0.20 0.12 -0.04 2.09 2.37 2yrqA19 GLU 79 HB3 -0.05 -0.07 0.02 -0.04 1.99 1.85 2yrqA19 GLU 79 HG2 0.18 0.05 0.18 -0.04 2.34 2.71 2yrqA19 GLU 79 HG3 0.06 -0.02 0.13 -0.04 2.34 2.47 2yrqA19 ARG 80 H -0.07 0.53 -0.60 -0.55 8.46 7.78 2yrqA19 ARG 80 HA -0.07 -0.03 0.37 -0.75 4.34 3.87 2yrqA19 ARG 80 HB2 -0.01 -0.05 0.07 -0.04 1.90 1.87 2yrqA19 ARG 80 HB3 -0.00 0.06 0.18 -0.04 1.80 2.00 2yrqA19 ARG 80 HG2 -0.01 0.09 0.13 -0.04 1.67 1.84 2yrqA19 ARG 80 HG3 -0.02 0.01 -0.22 -0.04 1.67 1.39 2yrqA19 ARG 80 HD2 0.05 -0.03 0.01 -0.04 3.22 3.20 2yrqA19 ARG 80 HD3 0.06 -0.06 -0.06 -0.04 3.22 3.12 2yrqA19 GLU 81 H -0.17 0.53 0.01 -0.55 8.60 8.42 2yrqA19 GLU 81 HA -0.07 0.03 0.35 -0.75 4.29 3.85 2yrqA19 GLU 81 HB2 -0.32 0.10 0.11 -0.04 2.09 1.93 2yrqA19 GLU 81 HB3 -0.08 -0.05 -0.00 -0.04 1.99 1.82 2yrqA19 GLU 81 HG2 -0.01 0.04 0.11 -0.04 2.34 2.44 2yrqA19 GLU 81 HG3 0.04 -0.10 0.03 -0.04 2.34 2.27 2yrqA19 MET 82 H -0.27 0.31 -0.43 -0.55 8.47 7.53 2yrqA19 MET 82 HA 0.00 -0.07 0.31 -0.75 4.52 4.01 2yrqA19 MET 82 HB2 -0.18 0.08 0.20 -0.04 2.15 2.21 2yrqA19 MET 82 HB3 -0.11 0.03 0.06 -0.04 2.03 1.97 2yrqA19 MET 82 HG2 -0.12 -0.05 0.03 -0.04 2.63 2.46 2yrqA19 MET 82 HG3 -0.12 -0.02 -0.00 -0.04 2.56 2.38 2yrqA19 MET 82 HE3 -0.03 0.01 0.03 -0.04 2.10 2.07 2yrqA19 LYS 83 H -0.07 0.44 -0.35 -0.55 8.42 7.88 2yrqA19 LYS 83 HA -0.04 -0.10 0.34 -0.75 4.32 3.76 2yrqA19 LYS 83 HB2 -0.06 0.03 0.15 -0.04 1.87 1.95 2yrqA19 LYS 83 HB3 -0.05 -0.02 0.06 -0.04 1.79 1.74 2yrqA19 LYS 83 HG2 -0.04 0.08 -0.07 -0.04 1.46 1.39 2yrqA19 LYS 83 HG3 -0.04 -0.06 0.05 -0.04 1.46 1.37 2yrqA19 LYS 83 HD2 -0.05 -0.13 -0.06 -0.04 1.69 1.41 2yrqA19 LYS 83 HD3 -0.04 0.04 -0.05 -0.04 1.68 1.59 2yrqA19 LYS 83 HE2 -0.02 -0.02 -0.34 -0.04 2.99 2.57 2yrqA19 LYS 83 HE3 -0.03 0.08 -0.11 -0.04 2.99 2.89 2yrqA19 THR 84 H -0.04 0.32 -0.10 -0.55 8.28 7.91 2yrqA19 THR 84 HA -0.05 0.17 0.41 -0.75 4.39 4.17 2yrqA19 THR 84 HB -0.10 -0.06 0.02 -0.04 4.32 4.14 2yrqA19 THR 84 HG23 -0.10 -0.03 0.06 -0.04 1.22 1.12 2yrqA19 TYR 85 H 0.09 0.26 -0.41 -0.55 8.29 7.67 2yrqA19 TYR 85 HA -0.02 -0.16 0.22 -0.75 4.56 3.85 2yrqA19 TYR 85 HB2 -0.04 -0.15 0.11 -0.04 3.06 2.93 2yrqA19 TYR 85 HB3 -0.03 0.06 -0.10 -0.04 2.98 2.86 2yrqA19 TYR 85 HD2 0.00 0.07 -0.39 -0.04 7.15 6.78 2yrqA19 TYR 85 HE2 0.02 -0.09 -0.15 -0.04 6.85 6.58 2yrqA19 ILE 86 H -0.32 0.02 0.03 -0.55 8.25 7.43 2yrqA19 ILE 86 HA 0.14 0.18 0.92 -0.75 4.18 4.66 2yrqA19 ILE 86 HB -0.02 -0.11 0.13 -0.04 1.89 1.85 2yrqA19 ILE 86 HG12 0.02 -0.16 -0.08 -0.04 1.49 1.23 2yrqA19 ILE 86 HG13 0.01 0.56 -0.53 -0.04 1.21 1.20 2yrqA19 ILE 86 HG23 0.04 0.00 -0.09 -0.04 0.93 0.84 2yrqA19 ILE 86 HD13 -0.02 -0.06 -0.01 -0.04 0.88 0.75 2yrqA19 PRO 87 HA 0.30 -0.00 0.38 -0.51 4.44 4.61 2yrqA19 PRO 87 HB2 0.09 0.07 -0.01 -0.04 2.28 2.39 2yrqA19 PRO 87 HB3 0.16 0.01 0.04 -0.04 2.02 2.19 2yrqA19 PRO 87 HG2 0.07 -0.03 0.00 -0.04 2.03 2.04 2yrqA19 PRO 87 HG3 0.05 0.21 0.02 -0.04 2.03 2.27 2yrqA19 PRO 87 HD2 0.13 -0.06 0.24 -0.04 3.68 3.95 2yrqA19 PRO 87 HD3 0.30 0.37 -0.07 -0.04 3.65 4.21 2yrqA19 PRO 88 HA 0.04 0.07 0.38 -0.51 4.44 4.42 2yrqA19 PRO 88 HB2 0.03 0.01 -0.04 -0.04 2.28 2.24 2yrqA19 PRO 88 HB3 0.04 0.00 0.08 -0.04 2.02 2.10 2yrqA19 PRO 88 HG2 0.05 0.06 -0.12 -0.04 2.03 1.97 2yrqA19 PRO 88 HG3 0.05 -0.01 -0.02 -0.04 2.03 2.02 2yrqA19 PRO 88 HD2 0.10 0.14 0.09 -0.04 3.68 3.97 2yrqA19 PRO 88 HD3 0.11 0.10 0.12 -0.04 3.65 3.94 2yrqA19 LYS 89 H 0.02 0.02 0.10 -0.55 8.42 8.01 2yrqA19 LYS 89 HA 0.02 0.09 0.37 -0.75 4.32 4.05 2yrqA19 LYS 89 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 2yrqA19 LYS 89 HB3 0.01 -0.08 0.20 -0.04 1.79 1.88 2yrqA19 LYS 89 HG2 0.01 -0.08 0.01 -0.04 1.46 1.35 2yrqA19 LYS 89 HG3 0.01 0.07 -0.24 -0.04 1.46 1.26 2yrqA19 LYS 89 HD2 0.01 0.08 -0.02 -0.04 1.69 1.72 2yrqA19 LYS 89 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 2yrqA19 LYS 89 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2yrqA19 LYS 89 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.90 2yrqA19 GLY 90 H 0.02 0.31 0.27 -0.55 8.43 8.48 2yrqA19 GLY 90 HA2 0.01 -0.07 0.38 -0.51 4.01 3.82 2yrqA19 GLY 90 HA3 0.02 0.09 0.31 -0.51 4.01 3.92 2yrqA19 GLU 91 H 0.01 0.05 0.13 -0.55 8.60 8.24 2yrqA19 GLU 91 HA 0.01 0.03 0.43 -0.75 4.29 4.00 2yrqA19 GLU 91 HB2 0.01 -0.02 0.10 -0.04 2.09 2.13 2yrqA19 GLU 91 HB3 0.01 0.04 0.03 -0.04 1.99 2.02 2yrqA19 GLU 91 HG2 0.01 -0.06 0.11 -0.04 2.34 2.36 2yrqA19 GLU 91 HG3 0.01 -0.00 0.05 -0.04 2.34 2.35 2yrqA19 THR 92 H 0.01 0.17 0.24 -0.55 8.28 8.15 2yrqA19 THR 92 HA -0.00 0.08 0.74 -0.75 4.39 4.45 2yrqA19 THR 92 HB -0.00 0.15 0.08 -0.04 4.32 4.50 2yrqA19 THR 92 HG23 0.01 0.11 -0.11 -0.04 1.22 1.20 2yrqA19 LYS 93 H -0.01 0.16 0.13 -0.55 8.42 8.15 2yrqA19 LYS 93 HA 0.01 0.10 0.72 -0.75 4.32 4.39 2yrqA19 LYS 93 HB2 -0.01 0.01 0.03 -0.04 1.87 1.85 2yrqA19 LYS 93 HB3 0.01 0.05 0.06 -0.04 1.79 1.86 2yrqA19 LYS 93 HG2 0.01 0.01 -0.02 -0.04 1.46 1.41 2yrqA19 LYS 93 HG3 -0.00 -0.05 -0.06 -0.04 1.46 1.31 2yrqA19 LYS 93 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 2yrqA19 LYS 93 HD3 0.01 0.01 -0.01 -0.04 1.68 1.64 2yrqA19 LYS 93 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 2yrqA19 LYS 93 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 2yrqA19 LYS 94 H 0.02 0.10 0.18 -0.55 8.42 8.17 2yrqA19 LYS 94 HA -0.00 0.22 0.89 -0.75 4.32 4.67 2yrqA19 LYS 94 HB2 0.02 0.09 0.08 -0.04 1.87 2.02 2yrqA19 LYS 94 HB3 0.02 0.01 0.02 -0.04 1.79 1.79 2yrqA19 LYS 94 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 2yrqA19 LYS 94 HG3 0.04 -0.09 0.15 -0.04 1.46 1.52 2yrqA19 LYS 94 HD2 0.10 -0.06 -0.37 -0.04 1.69 1.32 2yrqA19 LYS 94 HD3 0.06 0.15 -0.16 -0.04 1.68 1.70 2yrqA19 LYS 94 HE2 0.07 -0.00 -0.08 -0.04 2.99 2.94 2yrqA19 LYS 94 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.96 2yrqA19 LYS 95 H -0.02 0.21 0.17 -0.55 8.42 8.22 2yrqA19 LYS 95 HA -0.02 0.18 0.87 -0.75 4.32 4.59 2yrqA19 LYS 95 HB2 -0.12 0.07 0.04 -0.04 1.87 1.82 2yrqA19 LYS 95 HB3 -0.32 -0.04 0.06 -0.04 1.79 1.45 2yrqA19 LYS 95 HG2 -0.08 -0.01 -0.29 -0.04 1.46 1.04 2yrqA19 LYS 95 HG3 -0.14 0.01 -0.04 -0.04 1.46 1.24 2yrqA19 LYS 95 HD2 -0.29 -0.00 0.00 -0.04 1.69 1.37 2yrqA19 LYS 95 HD3 -0.17 0.04 0.04 -0.04 1.68 1.54 2yrqA19 LYS 95 HE2 -0.06 0.01 -0.15 -0.04 2.99 2.75 2yrqA19 LYS 95 HE3 -0.09 -0.02 -0.05 -0.04 2.99 2.79 2yrqA19 PHE 96 H -0.75 0.16 0.10 -0.55 8.34 7.30 2yrqA19 PHE 96 HA 0.00 0.21 0.99 -0.75 4.62 5.06 2yrqA19 PHE 96 HB2 0.00 0.01 0.01 -0.04 3.15 3.14 2yrqA19 PHE 96 HB3 0.00 0.03 -0.02 -0.04 3.06 3.04 2yrqA19 PHE 96 HD2 0.00 0.02 0.01 -0.04 7.28 7.28 2yrqA19 PHE 96 HE2 0.00 0.01 0.04 -0.04 7.38 7.39 2yrqA19 PHE 96 HZ 0.00 -0.01 0.03 -0.04 7.32 7.30 2yrqA19 LYS 97 H 0.06 0.31 0.12 -0.55 8.42 8.36 2yrqA19 LYS 97 HA 0.04 0.12 0.73 -0.75 4.32 4.46 2yrqA19 LYS 97 HB2 -0.03 0.03 -0.12 -0.04 1.87 1.70 2yrqA19 LYS 97 HB3 -0.01 0.08 -0.02 -0.04 1.79 1.80 2yrqA19 LYS 97 HG2 -0.15 0.14 -0.28 -0.04 1.46 1.12 2yrqA19 LYS 97 HG3 -0.10 0.02 -0.10 -0.04 1.46 1.24 2yrqA19 LYS 97 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 2yrqA19 LYS 97 HD3 -0.01 0.01 0.06 -0.04 1.68 1.70 2yrqA19 LYS 97 HE2 0.02 -0.07 0.17 -0.04 2.99 3.08 2yrqA19 LYS 97 HE3 -0.07 0.07 0.12 -0.04 2.99 3.07 2yrqA19 ASP 98 H 0.05 0.12 0.10 -0.55 8.40 8.13 2yrqA19 ASP 98 HA 0.06 0.06 0.46 -0.75 4.63 4.47 2yrqA19 ASP 98 HB2 0.11 -0.00 0.15 -0.04 2.71 2.92 2yrqA19 ASP 98 HB3 0.12 0.03 0.12 -0.04 2.70 2.93 2yrqA19 PRO 99 HA -0.01 0.15 0.40 -0.51 4.44 4.47 2yrqA19 PRO 99 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 2yrqA19 PRO 99 HB3 0.01 0.05 0.12 -0.04 2.02 2.16 2yrqA19 PRO 99 HG2 0.03 -0.11 0.17 -0.04 2.03 2.08 2yrqA19 PRO 99 HG3 0.03 0.04 0.13 -0.04 2.03 2.19 2yrqA19 PRO 99 HD2 0.05 -0.02 0.28 -0.04 3.68 3.95 2yrqA19 PRO 99 HD3 0.04 0.39 0.38 -0.04 3.65 4.42 2yrqA19 ASN 100 H 0.03 0.05 0.00 -0.55 8.53 8.07 2yrqA19 ASN 100 HA 0.01 0.02 0.28 -0.75 4.76 4.31 2yrqA19 ASN 100 HB2 0.14 -0.05 0.01 -0.04 2.88 2.93 2yrqA19 ASN 100 HB3 0.09 0.03 -0.02 -0.04 2.79 2.85 2yrqA19 ASN 100 HD21 0.09 -0.01 0.03 -0.04 7.03 7.10 2yrqA19 ASN 100 HD22 0.05 -0.00 0.04 -0.04 7.74 7.79 2yrqA19 ALA 101 H -0.04 -0.10 -0.52 -0.55 8.40 7.20 2yrqA19 ALA 101 HA -1.15 -0.04 0.27 -0.75 4.34 2.67 2yrqA19 ALA 101 HB3 -0.42 0.01 -0.05 -0.04 1.41 0.91 2yrqA19 PRO 102 HA -0.04 0.04 0.52 -0.51 4.44 4.45 2yrqA19 PRO 102 HB2 0.14 0.11 0.03 -0.04 2.28 2.51 2yrqA19 PRO 102 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 2yrqA19 PRO 102 HG2 -0.10 0.00 0.13 -0.04 2.03 2.02 2yrqA19 PRO 102 HG3 -0.09 -0.03 -0.06 -0.04 2.03 1.81 2yrqA19 PRO 102 HD2 -0.86 0.01 0.19 -0.04 3.68 2.97 2yrqA19 PRO 102 HD3 -0.33 0.11 0.11 -0.04 3.65 3.49 2yrqA19 LYS 103 H -0.03 0.07 0.15 -0.55 8.42 8.06 2yrqA19 LYS 103 HA -0.07 0.10 0.42 -0.75 4.32 4.01 2yrqA19 LYS 103 HB2 -0.11 -0.01 0.09 -0.04 1.87 1.80 2yrqA19 LYS 103 HB3 -0.07 0.04 0.07 -0.04 1.79 1.79 2yrqA19 LYS 103 HG2 -0.15 0.05 -0.52 -0.04 1.46 0.81 2yrqA19 LYS 103 HG3 -0.12 0.11 -0.11 -0.04 1.46 1.30 2yrqA19 LYS 103 HD2 -0.06 0.02 -0.08 -0.04 1.69 1.53 2yrqA19 LYS 103 HD3 -0.05 0.01 0.02 -0.04 1.68 1.63 2yrqA19 LYS 103 HE2 0.00 -0.13 -0.04 -0.04 2.99 2.78 2yrqA19 LYS 103 HE3 -0.04 -0.01 -0.26 -0.04 2.99 2.64 2yrqA19 ARG 104 H -0.23 0.15 0.12 -0.55 8.46 7.94 2yrqA19 ARG 104 HA -0.97 0.17 0.86 -0.75 4.34 3.65 2yrqA19 ARG 104 HB2 -0.35 0.07 -0.00 -0.04 1.90 1.58 2yrqA19 ARG 104 HB3 -0.61 -0.03 -0.00 -0.04 1.80 1.12 2yrqA19 ARG 104 HG2 -0.17 -0.06 -0.00 -0.04 1.67 1.39 2yrqA19 ARG 104 HG3 -0.21 -0.04 0.08 -0.04 1.67 1.46 2yrqA19 ARG 104 HD2 -0.21 0.00 0.08 -0.04 3.22 3.05 2yrqA19 ARG 104 HD3 -0.22 0.16 -0.19 -0.04 3.22 2.93 2yrqA19 PRO 105 HA -0.15 0.14 0.38 -0.51 4.44 4.30 2yrqA19 PRO 105 HB2 -0.06 0.10 0.01 -0.04 2.28 2.30 2yrqA19 PRO 105 HB3 -0.06 -0.01 0.04 -0.04 2.02 1.95 2yrqA19 PRO 105 HG2 -0.09 0.01 -0.03 -0.04 2.03 1.87 2yrqA19 PRO 105 HG3 -0.03 -0.02 -0.09 -0.04 2.03 1.85 2yrqA19 PRO 105 HD2 -0.45 0.04 0.18 -0.04 3.68 3.41 2yrqA19 PRO 105 HD3 -0.33 0.17 0.16 -0.04 3.65 3.61 2yrqA19 PRO 106 HA -0.35 0.06 0.46 -0.51 4.44 4.10 2yrqA19 PRO 106 HB2 0.13 -0.07 -0.07 -0.04 2.28 2.24 2yrqA19 PRO 106 HB3 -0.31 0.12 0.08 -0.04 2.02 1.86 2yrqA19 PRO 106 HG2 0.02 -0.04 0.07 -0.04 2.03 2.04 2yrqA19 PRO 106 HG3 0.02 0.07 0.05 -0.04 2.03 2.13 2yrqA19 PRO 106 HD2 -0.06 0.03 0.20 -0.04 3.68 3.81 2yrqA19 PRO 106 HD3 -0.14 0.27 0.18 -0.04 3.65 3.92 2yrqA19 SER 107 H -0.04 0.11 0.19 -0.55 8.46 8.17 2yrqA19 SER 107 HA 0.04 0.27 0.73 -0.75 4.49 4.77 2yrqA19 SER 107 HB2 0.02 0.17 0.09 -0.04 3.95 4.19 2yrqA19 SER 107 HB3 0.09 -0.16 0.05 -0.04 3.93 3.87 2yrqA19 ALA 108 H 0.14 0.22 0.12 -0.55 8.40 8.34 2yrqA19 ALA 108 HA 0.21 0.18 0.23 -0.75 4.34 4.20 2yrqA19 ALA 108 HB3 0.50 0.01 -0.05 -0.04 1.41 1.84 2yrqA19 PHE 109 H 0.07 0.10 -0.32 -0.55 8.34 7.64 2yrqA19 PHE 109 HA -2.99 0.07 0.37 -0.75 4.62 1.32 2yrqA19 PHE 109 HB2 -0.83 0.05 0.05 -0.04 3.15 2.38 2yrqA19 PHE 109 HB3 -0.32 -0.02 0.03 -0.04 3.06 2.71 2yrqA19 PHE 109 HD2 -0.82 -0.02 -0.00 -0.04 7.28 6.39 2yrqA19 PHE 109 HE2 -0.06 0.15 -0.06 -0.04 7.38 7.37 2yrqA19 PHE 109 HZ -0.06 -0.01 -0.20 -0.04 7.32 7.00 2yrqA19 PHE 110 H -0.11 0.15 -0.22 -0.55 8.34 7.60 2yrqA19 PHE 110 HA -0.63 0.07 0.45 -0.75 4.62 3.76 2yrqA19 PHE 110 HB2 -0.21 -0.07 0.15 -0.04 3.15 2.98 2yrqA19 PHE 110 HB3 -0.18 0.04 0.09 -0.04 3.06 2.97 2yrqA19 PHE 110 HD2 -0.19 -0.01 -0.09 -0.04 7.28 6.96 2yrqA19 PHE 110 HE2 -0.12 0.03 -0.02 -0.04 7.38 7.23 2yrqA19 PHE 110 HZ -0.10 0.01 -0.02 -0.04 7.32 7.17 2yrqA19 LEU 111 H -0.05 0.64 -0.12 -0.55 8.37 8.29 2yrqA19 LEU 111 HA -0.02 0.07 0.33 -0.75 4.35 3.98 2yrqA19 LEU 111 HB2 0.13 0.03 0.06 -0.04 1.64 1.82 2yrqA19 LEU 111 HB3 0.24 -0.03 -0.03 -0.04 1.64 1.78 2yrqA19 LEU 111 HG 0.10 0.03 -0.21 -0.04 1.64 1.51 2yrqA19 LEU 111 HD13 0.13 0.04 -0.01 -0.04 0.93 1.05 2yrqA19 LEU 111 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 2yrqA19 PHE 112 H -0.49 0.52 -0.30 -0.55 8.34 7.51 2yrqA19 PHE 112 HA -0.58 0.07 0.51 -0.75 4.62 3.86 2yrqA19 PHE 112 HB2 -1.51 -0.04 0.05 -0.04 3.15 1.62 2yrqA19 PHE 112 HB3 -1.68 0.13 0.18 -0.04 3.06 1.65 2yrqA19 PHE 112 HD2 -0.67 0.03 0.01 -0.04 7.28 6.61 2yrqA19 PHE 112 HE2 -0.33 0.00 -0.05 -0.04 7.38 6.97 2yrqA19 PHE 112 HZ -0.08 -0.02 -0.09 -0.04 7.32 7.10 2yrqA19 CYS 113 H -0.58 0.68 0.09 -0.55 8.50 8.14 2yrqA19 CYS 113 HA -0.73 -0.03 0.46 -0.75 4.58 3.53 2yrqA19 CYS 113 HB2 -0.42 -0.06 0.12 -0.04 2.97 2.57 2yrqA19 CYS 113 HB3 -0.73 0.11 0.19 -0.04 2.97 2.50 2yrqA19 SER 114 H -0.57 0.58 -0.37 -0.55 8.46 7.55 2yrqA19 SER 114 HA -0.43 0.01 0.45 -0.75 4.49 3.76 2yrqA19 SER 114 HB2 -0.29 -0.07 0.05 -0.04 3.95 3.59 2yrqA19 SER 114 HB3 -0.85 0.03 0.09 -0.04 3.93 3.16 2yrqA19 GLU 115 H -0.27 0.31 -0.50 -0.55 8.60 7.60 2yrqA19 GLU 115 HA -0.06 0.13 0.73 -0.75 4.29 4.34 2yrqA19 GLU 115 HB2 0.03 0.21 0.16 -0.04 2.09 2.44 2yrqA19 GLU 115 HB3 0.15 0.00 0.06 -0.04 1.99 2.15 2yrqA19 GLU 115 HG2 0.06 -0.06 0.04 -0.04 2.34 2.34 2yrqA19 GLU 115 HG3 0.01 -0.00 0.09 -0.04 2.34 2.40 2yrqA19 TYR 116 H -0.19 0.29 -0.10 -0.55 8.29 7.74 2yrqA19 TYR 116 HA -0.20 0.10 0.70 -0.75 4.56 4.40 2yrqA19 TYR 116 HB2 -0.69 0.05 0.15 -0.04 3.06 2.54 2yrqA19 TYR 116 HB3 -0.29 -0.07 -0.00 -0.04 2.98 2.58 2yrqA19 TYR 116 HD2 -0.24 -0.04 -0.14 -0.04 7.15 6.69 2yrqA19 TYR 116 HE2 0.19 -0.01 -0.04 -0.04 6.85 6.95 2yrqA19 ARG 117 H -0.17 0.68 0.05 -0.55 8.46 8.46 2yrqA19 ARG 117 HA -0.07 -0.05 0.34 -0.75 4.34 3.81 2yrqA19 ARG 117 HB2 -0.20 0.32 0.21 -0.04 1.90 2.18 2yrqA19 ARG 117 HB3 -0.12 0.05 -0.00 -0.04 1.80 1.69 2yrqA19 ARG 117 HG2 -0.08 -0.06 -0.05 -0.04 1.67 1.44 2yrqA19 ARG 117 HG3 -0.11 -0.04 -0.01 -0.04 1.67 1.46 2yrqA19 ARG 117 HD2 -0.10 -0.04 -0.02 -0.04 3.22 3.02 2yrqA19 ARG 117 HD3 -0.21 0.04 -0.03 -0.04 3.22 2.98 2yrqA19 PRO 118 HA -0.05 0.05 0.35 -0.51 4.44 4.28 2yrqA19 PRO 118 HB2 -0.05 0.01 -0.06 -0.04 2.28 2.13 2yrqA19 PRO 118 HB3 -0.06 0.00 0.04 -0.04 2.02 1.97 2yrqA19 PRO 118 HG2 -0.07 0.23 -0.14 -0.04 2.03 2.00 2yrqA19 PRO 118 HG3 -0.07 0.10 0.01 -0.04 2.03 2.04 2yrqA19 PRO 118 HD2 -0.10 -0.14 -1.02 -0.04 3.68 2.38 2yrqA19 PRO 118 HD3 -0.11 0.21 -0.06 -0.04 3.65 3.65 2yrqA19 LYS 119 H -0.08 0.34 -0.55 -0.55 8.42 7.57 2yrqA19 LYS 119 HA -0.09 0.08 0.59 -0.75 4.32 4.15 2yrqA19 LYS 119 HB2 -0.21 0.08 0.30 -0.04 1.87 2.00 2yrqA19 LYS 119 HB3 -0.19 -0.08 0.01 -0.04 1.79 1.49 2yrqA19 LYS 119 HG2 -0.13 -0.05 0.05 -0.04 1.46 1.28 2yrqA19 LYS 119 HG3 -0.14 0.19 0.08 -0.04 1.46 1.55 2yrqA19 LYS 119 HD2 -0.39 -0.06 0.02 -0.04 1.69 1.22 2yrqA19 LYS 119 HD3 -0.19 -0.05 0.01 -0.04 1.68 1.41 2yrqA19 LYS 119 HE2 -0.16 0.32 -0.03 -0.04 2.99 3.08 2yrqA19 LYS 119 HE3 -0.87 -0.09 -0.05 -0.04 2.99 1.93 2yrqA19 ILE 120 H -0.04 0.73 0.08 -0.55 8.25 8.47 2yrqA19 ILE 120 HA 0.03 0.03 0.54 -0.75 4.18 4.02 2yrqA19 ILE 120 HB 0.22 -0.04 -0.01 -0.04 1.89 2.01 2yrqA19 ILE 120 HG12 -0.00 0.20 0.10 -0.04 1.49 1.75 2yrqA19 ILE 120 HG13 0.03 0.07 -0.03 -0.04 1.21 1.24 2yrqA19 ILE 120 HG23 0.08 -0.00 -0.02 -0.04 0.93 0.94 2yrqA19 ILE 120 HD13 0.02 -0.03 -0.09 -0.04 0.88 0.74 2yrqA19 LYS 121 H -0.01 0.59 -0.00 -0.55 8.42 8.45 2yrqA19 LYS 121 HA 0.02 0.06 0.28 -0.75 4.32 3.93 2yrqA19 LYS 121 HB2 -0.01 -0.04 0.00 -0.04 1.87 1.77 2yrqA19 LYS 121 HB3 -0.02 0.16 0.11 -0.04 1.79 2.00 2yrqA19 LYS 121 HG2 -0.04 -0.03 -0.01 -0.04 1.46 1.34 2yrqA19 LYS 121 HG3 -0.03 0.04 -0.28 -0.04 1.46 1.15 2yrqA19 LYS 121 HD2 -0.04 -0.04 -0.09 -0.04 1.69 1.49 2yrqA19 LYS 121 HD3 -0.03 0.01 0.02 -0.04 1.68 1.63 2yrqA19 LYS 121 HE2 -0.02 0.02 -0.14 -0.04 2.99 2.81 2yrqA19 LYS 121 HE3 -0.02 -0.02 -0.07 -0.04 2.99 2.84 2yrqA19 GLY 122 H -0.03 0.13 -0.88 -0.55 8.43 7.10 2yrqA19 GLY 122 HA2 -0.03 0.06 0.43 -0.51 4.01 3.96 2yrqA19 GLY 122 HA3 -0.05 0.02 0.20 -0.51 4.01 3.67 2yrqA19 GLU 123 H -0.09 0.26 0.00 -0.55 8.60 8.22 2yrqA19 GLU 123 HA -0.17 -0.02 0.40 -0.75 4.29 3.74 2yrqA19 GLU 123 HB2 -0.24 0.04 0.24 -0.04 2.09 2.09 2yrqA19 GLU 123 HB3 -0.63 -0.07 0.01 -0.04 1.99 1.26 2yrqA19 GLU 123 HG2 -0.12 0.07 0.10 -0.04 2.34 2.35 2yrqA19 GLU 123 HG3 -0.13 -0.05 0.04 -0.04 2.34 2.16 2yrqA19 HIS 124 H -0.06 0.76 -0.26 -0.55 8.41 8.30 2yrqA19 HIS 124 HA -0.01 0.16 0.94 -0.75 4.63 4.97 2yrqA19 HIS 124 HB2 -0.00 0.03 0.09 -0.04 3.26 3.34 2yrqA19 HIS 124 HB3 0.00 -0.16 0.06 -0.04 3.20 3.06 2yrqA19 HIS 124 HD2 -0.00 0.00 -0.02 -0.04 6.97 6.91 2yrqA19 HIS 124 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 2yrqA19 PRO 125 HA 0.01 0.24 0.42 -0.51 4.44 4.60 2yrqA19 PRO 125 HB2 0.01 -0.04 -0.00 -0.04 2.28 2.20 2yrqA19 PRO 125 HB3 -0.00 0.08 0.10 -0.04 2.02 2.15 2yrqA19 PRO 125 HG2 0.02 -0.07 0.04 -0.04 2.03 1.98 2yrqA19 PRO 125 HG3 -0.00 0.04 0.07 -0.04 2.03 2.09 2yrqA19 PRO 125 HD2 0.03 -0.02 0.27 -0.04 3.68 3.93 2yrqA19 PRO 125 HD3 -0.02 0.41 -0.05 -0.04 3.65 3.94 2yrqA19 GLY 126 H 0.06 0.03 -0.32 -0.55 8.43 7.66 2yrqA19 GLY 126 HA2 0.02 0.10 0.48 -0.51 4.01 4.11 2yrqA19 GLY 126 HA3 0.03 -0.04 0.23 -0.51 4.01 3.72 2yrqA19 LEU 127 H 0.05 0.04 -0.18 -0.55 8.37 7.74 2yrqA19 LEU 127 HA 0.00 -0.12 0.34 -0.75 4.35 3.82 2yrqA19 LEU 127 HB2 0.05 0.25 0.07 -0.04 1.64 1.96 2yrqA19 LEU 127 HB3 0.00 -0.07 -0.06 -0.04 1.64 1.47 2yrqA19 LEU 127 HG -0.05 -0.04 0.01 -0.04 1.64 1.51 2yrqA19 LEU 127 HD13 -0.18 0.01 -0.05 -0.04 0.93 0.67 2yrqA19 LEU 127 HD23 -0.04 -0.02 -0.13 -0.04 0.89 0.65 2yrqA19 SER 128 H 0.00 -0.02 0.26 -0.55 8.46 8.15 2yrqA19 SER 128 HA 0.00 0.31 0.67 -0.75 4.49 4.72 2yrqA19 SER 128 HB2 0.00 0.16 0.19 -0.04 3.95 4.26 2yrqA19 SER 128 HB3 0.00 -0.22 0.09 -0.04 3.93 3.77 2yrqA19 ILE 129 H -0.00 0.22 0.15 -0.55 8.25 8.07 2yrqA19 ILE 129 HA -0.01 0.12 0.32 -0.75 4.18 3.85 2yrqA19 ILE 129 HB -0.00 -0.08 0.12 -0.04 1.89 1.89 2yrqA19 ILE 129 HG12 -0.01 0.07 0.07 -0.04 1.49 1.57 2yrqA19 ILE 129 HG13 -0.01 -0.02 0.16 -0.04 1.21 1.30 2yrqA19 ILE 129 HG23 -0.01 0.02 -0.05 -0.04 0.93 0.85 2yrqA19 ILE 129 HD13 -0.00 0.01 0.04 -0.04 0.88 0.89 2yrqA19 GLY 130 H 0.00 0.03 -0.30 -0.55 8.43 7.62 2yrqA19 GLY 130 HA2 0.01 0.07 0.47 -0.51 4.01 4.05 2yrqA19 GLY 130 HA3 0.01 0.04 0.34 -0.51 4.01 3.88 2yrqA19 ASP 131 H 0.00 0.03 -0.01 -0.55 8.40 7.87 2yrqA19 ASP 131 HA 0.00 0.04 0.36 -0.75 4.63 4.28 2yrqA19 ASP 131 HB2 -0.00 -0.16 0.22 -0.04 2.71 2.73 2yrqA19 ASP 131 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.69 2yrqA19 VAL 132 H -0.00 0.55 -0.22 -0.55 8.24 8.02 2yrqA19 VAL 132 HA -0.01 -0.03 0.24 -0.75 4.13 3.58 2yrqA19 VAL 132 HB -0.02 0.09 -0.08 -0.04 2.12 2.07 2yrqA19 VAL 132 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 2yrqA19 VAL 132 HG23 0.00 -0.03 -0.37 -0.04 0.95 0.51 2yrqA19 ALA 133 H -0.01 0.44 -0.29 -0.55 8.40 7.99 2yrqA19 ALA 133 HA -0.03 -0.01 0.42 -0.75 4.34 3.96 2yrqA19 ALA 133 HB3 -0.01 0.05 0.14 -0.04 1.41 1.55 2yrqA19 LYS 134 H 0.02 0.54 0.05 -0.55 8.42 8.47 2yrqA19 LYS 134 HA 0.05 -0.02 0.39 -0.75 4.32 3.99 2yrqA19 LYS 134 HB2 0.02 0.01 0.12 -0.04 1.87 1.98 2yrqA19 LYS 134 HB3 0.02 0.07 0.11 -0.04 1.79 1.94 2yrqA19 LYS 134 HG2 0.03 -0.03 0.11 -0.04 1.46 1.53 2yrqA19 LYS 134 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2yrqA19 LYS 134 HD2 0.02 0.03 -0.41 -0.04 1.69 1.30 2yrqA19 LYS 134 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2yrqA19 LYS 134 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 2yrqA19 LYS 134 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 2yrqA19 LYS 135 H 0.02 0.60 -0.52 -0.55 8.42 7.96 2yrqA19 LYS 135 HA 0.03 -0.01 0.46 -0.75 4.32 4.05 2yrqA19 LYS 135 HB2 -0.02 -0.06 0.01 -0.04 1.87 1.76 2yrqA19 LYS 135 HB3 0.02 0.29 0.13 -0.04 1.79 2.18 2yrqA19 LYS 135 HG2 -0.04 -0.01 -0.03 -0.04 1.46 1.34 2yrqA19 LYS 135 HG3 0.05 -0.05 -0.06 -0.04 1.46 1.35 2yrqA19 LYS 135 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 2yrqA19 LYS 135 HD3 -0.01 -0.01 0.06 -0.04 1.68 1.68 2yrqA19 LYS 135 HE2 -0.08 -0.02 -0.02 -0.04 2.99 2.83 2yrqA19 LYS 135 HE3 -0.10 0.00 -0.05 -0.04 2.99 2.81 2yrqA19 LEU 136 H 0.07 0.61 -0.04 -0.55 8.37 8.46 2yrqA19 LEU 136 HA 0.23 -0.01 0.53 -0.75 4.35 4.34 2yrqA19 LEU 136 HB2 0.06 0.19 0.15 -0.04 1.64 2.00 2yrqA19 LEU 136 HB3 0.13 -0.10 0.14 -0.04 1.64 1.77 2yrqA19 LEU 136 HG 0.02 0.11 0.06 -0.04 1.64 1.79 2yrqA19 LEU 136 HD13 -0.15 0.02 0.01 -0.04 0.93 0.78 2yrqA19 LEU 136 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 2yrqA19 GLY 137 H 0.13 0.35 -0.49 -0.55 8.43 7.88 2yrqA19 GLY 137 HA2 0.13 0.05 0.37 -0.51 4.01 4.04 2yrqA19 GLY 137 HA3 0.08 0.10 0.30 -0.51 4.01 3.98 2yrqA19 GLU 138 H 0.08 0.31 -0.13 -0.55 8.60 8.31 2yrqA19 GLU 138 HA 0.02 0.10 0.57 -0.75 4.29 4.22 2yrqA19 GLU 138 HB2 0.03 -0.02 0.03 -0.04 2.09 2.08 2yrqA19 GLU 138 HB3 0.03 0.02 0.09 -0.04 1.99 2.08 2yrqA19 GLU 138 HG2 0.08 0.00 0.09 -0.04 2.34 2.47 2yrqA19 GLU 138 HG3 0.04 -0.04 0.00 -0.04 2.34 2.31 2yrqA19 MET 139 H 0.15 0.30 -0.18 -0.55 8.47 8.19 2yrqA19 MET 139 HA 0.13 0.01 0.33 -0.75 4.52 4.23 2yrqA19 MET 139 HB2 0.35 0.07 0.19 -0.04 2.15 2.72 2yrqA19 MET 139 HB3 0.47 -0.02 -0.04 -0.04 2.03 2.40 2yrqA19 MET 139 HG2 0.22 -0.05 0.05 -0.04 2.63 2.81 2yrqA19 MET 139 HG3 0.20 0.20 0.05 -0.04 2.56 2.98 2yrqA19 MET 139 HE3 0.17 0.01 -0.11 -0.04 2.10 2.13 2yrqA19 TRP 140 H 0.29 0.41 -0.40 -0.55 7.97 7.72 2yrqA19 TRP 140 HA -0.43 0.00 0.42 -0.75 4.62 3.86 2yrqA19 TRP 140 HB2 0.04 0.10 0.11 -0.04 3.23 3.44 2yrqA19 TRP 140 HB3 -0.36 0.08 0.01 -0.04 3.23 2.92 2yrqA19 TRP 140 HD1 -0.35 0.07 -0.06 -0.04 7.22 6.84 2yrqA19 TRP 140 HE1 -0.01 -0.08 -0.05 -0.04 10.20 10.01 2yrqA19 TRP 140 HE3 -1.63 0.01 -0.10 -0.04 7.59 5.83 2yrqA19 TRP 140 HZ2 -0.04 -0.13 -0.26 -0.04 7.44 6.96 2yrqA19 TRP 140 HZ3 -1.39 0.00 -0.08 -0.04 7.13 5.62 2yrqA19 TRP 140 HH2 -0.43 -0.02 -0.11 -0.04 7.19 6.59 2yrqA19 ASN 141 H 0.03 0.22 -0.16 -0.55 8.53 8.07 2yrqA19 ASN 141 HA -0.14 -0.00 0.36 -0.75 4.76 4.22 2yrqA19 ASN 141 HB2 -0.03 0.04 0.26 -0.04 2.88 3.12 2yrqA19 ASN 141 HB3 -0.05 -0.04 -0.01 -0.04 2.79 2.64 2yrqA19 ASN 141 HD21 -0.03 0.07 0.06 -0.04 7.03 7.08 2yrqA19 ASN 141 HD22 -0.06 -0.05 0.02 -0.04 7.74 7.61 2yrqA19 ASN 142 H -0.05 0.58 -0.20 -0.55 8.53 8.32 2yrqA19 ASN 142 HA -0.07 -0.00 0.43 -0.75 4.76 4.36 2yrqA19 ASN 142 HB2 -0.01 0.09 0.06 -0.04 2.88 2.98 2yrqA19 ASN 142 HB3 -0.02 -0.08 -0.04 -0.04 2.79 2.60 2yrqA19 ASN 142 HD21 0.02 0.12 -0.20 -0.04 7.03 6.93 2yrqA19 ASN 142 HD22 0.01 -0.07 -0.06 -0.04 7.74 7.58 2yrqA19 THR 143 H -0.18 0.37 -0.21 -0.55 8.28 7.71 2yrqA19 THR 143 HA -0.17 -0.14 0.37 -0.75 4.39 3.70 2yrqA19 THR 143 HB -0.83 0.17 0.12 -0.04 4.32 3.75 2yrqA19 THR 143 HG23 -0.53 -0.07 -0.07 -0.04 1.22 0.52 2yrqA19 ALA 144 H -0.16 0.01 0.20 -0.55 8.40 7.90 2yrqA19 ALA 144 HA -0.17 0.25 0.67 -0.75 4.34 4.33 2yrqA19 ALA 144 HB3 -0.08 -0.03 0.13 -0.04 1.41 1.38 2yrqA19 ALA 145 H -0.14 0.21 0.17 -0.55 8.40 8.10 2yrqA19 ALA 145 HA -0.21 0.14 0.32 -0.75 4.34 3.84 2yrqA19 ALA 145 HB3 -0.08 0.03 0.07 -0.04 1.41 1.40 2yrqA19 ASP 146 H -0.07 0.09 -0.19 -0.55 8.40 7.68 2yrqA19 ASP 146 HA -0.02 0.07 0.34 -0.75 4.63 4.26 2yrqA19 ASP 146 HB2 -0.02 0.00 0.10 -0.04 2.71 2.75 2yrqA19 ASP 146 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.67 2yrqA19 ASP 147 H -0.06 0.13 -0.25 -0.55 8.40 7.67 2yrqA19 ASP 147 HA 0.05 0.03 0.40 -0.75 4.63 4.36 2yrqA19 ASP 147 HB2 -0.01 -0.08 0.14 -0.04 2.71 2.72 2yrqA19 ASP 147 HB3 -0.12 0.19 0.05 -0.04 2.70 2.78 2yrqA19 LYS 148 H -0.08 0.43 -0.65 -0.55 8.42 7.56 2yrqA19 LYS 148 HA 0.42 0.04 0.64 -0.75 4.32 4.66 2yrqA19 LYS 148 HB2 -0.10 0.14 0.12 -0.04 1.87 1.99 2yrqA19 LYS 148 HB3 0.14 -0.15 0.13 -0.04 1.79 1.87 2yrqA19 LYS 148 HG2 -1.38 -0.05 -0.13 -0.04 1.46 -0.13 2yrqA19 LYS 148 HG3 -0.59 0.11 -0.18 -0.04 1.46 0.76 2yrqA19 LYS 148 HD2 -0.40 -0.08 -0.09 -0.04 1.69 1.08 2yrqA19 LYS 148 HD3 -0.79 -0.08 -0.09 -0.04 1.68 0.67 2yrqA19 LYS 148 HE2 -1.88 0.03 -0.15 -0.04 2.99 0.95 2yrqA19 LYS 148 HE3 -0.77 -0.01 -0.71 -0.04 2.99 1.46 2yrqA19 GLN 149 H 0.05 0.49 -0.48 -0.55 8.47 7.98 2yrqA19 GLN 149 HA 0.01 0.01 0.51 -0.75 4.36 4.14 2yrqA19 GLN 149 HB2 -0.00 -0.08 0.17 -0.04 2.15 2.20 2yrqA19 GLN 149 HB3 0.01 0.20 0.25 -0.04 2.02 2.44 2yrqA19 GLN 149 HG2 -0.01 0.02 -0.18 -0.04 2.40 2.19 2yrqA19 GLN 149 HG3 -0.01 -0.08 -0.10 -0.04 2.39 2.16 2yrqA19 GLN 149 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2yrqA19 GLN 149 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 2yrqA19 PRO 150 HA -0.03 0.07 0.43 -0.51 4.44 4.39 2yrqA19 PRO 150 HB2 -0.23 0.07 -0.04 -0.04 2.28 2.04 2yrqA19 PRO 150 HB3 -0.09 0.03 0.09 -0.04 2.02 2.01 2yrqA19 PRO 150 HG2 -0.41 0.07 0.09 -0.04 2.03 1.75 2yrqA19 PRO 150 HG3 -0.13 0.06 0.09 -0.04 2.03 2.01 2yrqA19 PRO 150 HD2 0.03 0.18 0.01 -0.04 3.68 3.85 2yrqA19 PRO 150 HD3 -0.02 0.13 0.17 -0.04 3.65 3.88 2yrqA19 TYR 151 H 0.06 0.20 -0.32 -0.55 8.29 7.68 2yrqA19 TYR 151 HA 0.11 0.11 0.39 -0.75 4.56 4.42 2yrqA19 TYR 151 HB2 0.32 -0.00 0.07 -0.04 3.06 3.41 2yrqA19 TYR 151 HB3 0.25 -0.04 0.07 -0.04 2.98 3.22 2yrqA19 TYR 151 HD2 0.21 0.05 0.00 -0.04 7.15 7.38 2yrqA19 TYR 151 HE2 0.21 0.06 -0.06 -0.04 6.85 7.02 2yrqA19 GLU 152 H 0.20 0.37 -0.35 -0.55 8.60 8.28 2yrqA19 GLU 152 HA 0.14 -0.02 0.59 -0.75 4.29 4.26 2yrqA19 GLU 152 HB2 0.07 0.16 0.29 -0.04 2.09 2.57 2yrqA19 GLU 152 HB3 0.05 -0.04 0.04 -0.04 1.99 2.01 2yrqA19 GLU 152 HG2 0.15 -0.13 0.07 -0.04 2.34 2.39 2yrqA19 GLU 152 HG3 0.22 0.03 0.13 -0.04 2.34 2.68 2yrqA19 LYS 153 H 0.04 0.54 0.12 -0.55 8.42 8.57 2yrqA19 LYS 153 HA 0.01 -0.00 0.36 -0.75 4.32 3.93 2yrqA19 LYS 153 HB2 0.01 -0.03 0.16 -0.04 1.87 1.97 2yrqA19 LYS 153 HB3 0.00 -0.02 0.03 -0.04 1.79 1.76 2yrqA19 LYS 153 HG2 0.00 0.07 0.25 -0.04 1.46 1.73 2yrqA19 LYS 153 HG3 -0.00 -0.06 0.00 -0.04 1.46 1.35 2yrqA19 LYS 153 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.66 2yrqA19 LYS 153 HD3 -0.02 -0.03 0.06 -0.04 1.68 1.66 2yrqA19 LYS 153 HE2 -0.03 -0.00 0.05 -0.04 2.99 2.97 2yrqA19 LYS 153 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 2yrqA19 LYS 154 H 0.03 0.34 -0.29 -0.55 8.42 7.95 2yrqA19 LYS 154 HA 0.02 -0.02 0.36 -0.75 4.32 3.93 2yrqA19 LYS 154 HB2 0.02 0.16 0.15 -0.04 1.87 2.16 2yrqA19 LYS 154 HB3 0.06 0.03 0.05 -0.04 1.79 1.89 2yrqA19 LYS 154 HG2 0.02 -0.05 0.05 -0.04 1.46 1.43 2yrqA19 LYS 154 HG3 0.02 -0.00 0.00 -0.04 1.46 1.44 2yrqA19 LYS 154 HD2 0.05 0.04 -0.12 -0.04 1.69 1.61 2yrqA19 LYS 154 HD3 0.03 -0.04 -0.32 -0.04 1.68 1.31 2yrqA19 LYS 154 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 2yrqA19 LYS 154 HE3 0.02 0.00 -0.03 -0.04 2.99 2.95 2yrqA19 ALA 155 H 0.07 0.30 -0.23 -0.55 8.40 7.99 2yrqA19 ALA 155 HA 0.04 -0.00 0.38 -0.75 4.34 4.00 2yrqA19 ALA 155 HB3 0.07 0.06 0.17 -0.04 1.41 1.66 2yrqA19 ALA 156 H 0.04 0.67 -0.21 -0.55 8.40 8.36 2yrqA19 ALA 156 HA 0.03 -0.05 0.34 -0.75 4.34 3.90 2yrqA19 ALA 156 HB3 0.01 -0.01 0.07 -0.04 1.41 1.45 2yrqA19 LYS 157 H 0.02 0.46 -0.12 -0.55 8.42 8.22 2yrqA19 LYS 157 HA 0.02 -0.04 0.38 -0.75 4.32 3.92 2yrqA19 LYS 157 HB2 0.02 0.20 0.22 -0.04 1.87 2.26 2yrqA19 LYS 157 HB3 0.02 -0.06 0.03 -0.04 1.79 1.73 2yrqA19 LYS 157 HG2 0.01 0.10 0.10 -0.04 1.46 1.64 2yrqA19 LYS 157 HG3 0.01 -0.05 0.05 -0.04 1.46 1.44 2yrqA19 LYS 157 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2yrqA19 LYS 157 HD3 0.01 -0.02 0.03 -0.04 1.68 1.66 2yrqA19 LYS 157 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2yrqA19 LYS 157 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2yrqA19 LEU 158 H 0.02 0.37 -0.07 -0.55 8.37 8.15 2yrqA19 LEU 158 HA 0.03 -0.05 0.38 -0.75 4.35 3.95 2yrqA19 LEU 158 HB2 0.02 0.23 0.22 -0.04 1.64 2.08 2yrqA19 LEU 158 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 2yrqA19 LEU 158 HG 0.02 -0.02 0.06 -0.04 1.64 1.66 2yrqA19 LEU 158 HD13 0.01 0.00 0.01 -0.04 0.93 0.92 2yrqA19 LEU 158 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 2yrqA19 LYS 159 H 0.03 0.57 -0.13 -0.55 8.42 8.34 2yrqA19 LYS 159 HA 0.10 -0.03 0.37 -0.75 4.32 4.02 2yrqA19 LYS 159 HB2 0.04 0.02 0.12 -0.04 1.87 2.01 2yrqA19 LYS 159 HB3 0.06 0.15 0.17 -0.04 1.79 2.13 2yrqA19 LYS 159 HG2 0.12 -0.04 -0.11 -0.04 1.46 1.40 2yrqA19 LYS 159 HG3 0.17 -0.03 0.05 -0.04 1.46 1.61 2yrqA19 LYS 159 HD2 0.08 -0.02 -0.02 -0.04 1.69 1.69 2yrqA19 LYS 159 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 2yrqA19 LYS 159 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 2yrqA19 LYS 159 HE3 0.05 0.06 0.00 -0.04 2.99 3.06 2yrqA19 GLU 160 H 0.05 0.48 -0.17 -0.55 8.60 8.42 2yrqA19 GLU 160 HA 0.03 -0.06 0.36 -0.75 4.29 3.87 2yrqA19 GLU 160 HB2 0.03 0.28 0.22 -0.04 2.09 2.57 2yrqA19 GLU 160 HB3 0.02 -0.08 0.02 -0.04 1.99 1.91 2yrqA19 GLU 160 HG2 0.02 0.11 0.11 -0.04 2.34 2.54 2yrqA19 GLU 160 HG3 0.01 -0.05 0.06 -0.04 2.34 2.33 2yrqA19 LYS 161 H 0.04 0.38 -0.06 -0.55 8.42 8.23 2yrqA19 LYS 161 HA 0.02 -0.05 0.41 -0.75 4.32 3.94 2yrqA19 LYS 161 HB2 0.05 0.25 0.21 -0.04 1.87 2.34 2yrqA19 LYS 161 HB3 0.04 -0.05 0.03 -0.04 1.79 1.77 2yrqA19 LYS 161 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 2yrqA19 LYS 161 HG3 0.02 -0.06 0.08 -0.04 1.46 1.46 2yrqA19 LYS 161 HD2 0.02 0.04 0.08 -0.04 1.69 1.79 2yrqA19 LYS 161 HD3 0.03 0.01 0.08 -0.04 1.68 1.75 2yrqA19 LYS 161 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.88 2yrqA19 LYS 161 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2yrqA19 TYR 162 H 0.15 0.43 -0.14 -0.55 8.29 8.18 2yrqA19 TYR 162 HA -0.01 -0.01 0.48 -0.75 4.56 4.26 2yrqA19 TYR 162 HB2 -0.02 0.01 0.11 -0.04 3.06 3.11 2yrqA19 TYR 162 HB3 -0.01 0.10 0.26 -0.04 2.98 3.28 2yrqA19 TYR 162 HD2 -0.02 -0.02 0.00 -0.04 7.15 7.07 2yrqA19 TYR 162 HE2 -0.03 0.14 -0.13 -0.04 6.85 6.79 2yrqA19 GLU 163 H 0.07 0.75 0.09 -0.55 8.60 8.96 2yrqA19 GLU 163 HA -0.46 -0.02 0.33 -0.75 4.29 3.38 2yrqA19 GLU 163 HB2 -0.02 0.13 0.11 -0.04 2.09 2.27 2yrqA19 GLU 163 HB3 -0.05 -0.06 0.00 -0.04 1.99 1.84 2yrqA19 GLU 163 HG2 0.11 -0.03 0.01 -0.04 2.34 2.39 2yrqA19 GLU 163 HG3 0.12 0.06 -0.19 -0.04 2.34 2.29 2yrqA19 LYS 164 H -0.06 0.60 -0.36 -0.55 8.42 8.05 2yrqA19 LYS 164 HA -0.05 -0.01 0.46 -0.75 4.32 3.97 2yrqA19 LYS 164 HB2 -0.02 0.13 0.18 -0.04 1.87 2.12 2yrqA19 LYS 164 HB3 -0.02 -0.08 0.03 -0.04 1.79 1.68 2yrqA19 LYS 164 HG2 -0.02 0.19 0.07 -0.04 1.46 1.66 2yrqA19 LYS 164 HG3 -0.01 -0.07 -0.05 -0.04 1.46 1.29 2yrqA19 LYS 164 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.58 2yrqA19 LYS 164 HD3 -0.02 -0.03 0.00 -0.04 1.68 1.60 2yrqA19 LYS 164 HE2 -0.03 0.01 -0.12 -0.04 2.99 2.81 2yrqA19 LYS 164 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2yrqA19 ASP 165 H -0.06 0.60 0.12 -0.55 8.40 8.51 2yrqA19 ASP 165 HA -0.02 -0.05 0.41 -0.75 4.63 4.22 2yrqA19 ASP 165 HB2 -0.04 0.13 0.29 -0.04 2.71 3.05 2yrqA19 ASP 165 HB3 -0.01 -0.04 0.06 -0.04 2.70 2.66 2yrqA19 ILE 166 H -0.26 0.73 -0.05 -0.55 8.25 8.13 2yrqA19 ILE 166 HA -0.01 -0.02 0.44 -0.75 4.18 3.84 2yrqA19 ILE 166 HB -0.41 0.10 0.07 -0.04 1.89 1.61 2yrqA19 ILE 166 HG12 -0.01 -0.04 -0.19 -0.04 1.49 1.21 2yrqA19 ILE 166 HG13 0.09 -0.10 0.06 -0.04 1.21 1.22 2yrqA19 ILE 166 HG23 -0.56 0.03 -0.03 -0.04 0.93 0.34 2yrqA19 ILE 166 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 2yrqA19 ALA 167 H -0.12 0.49 -0.30 -0.55 8.40 7.92 2yrqA19 ALA 167 HA -0.03 -0.08 0.36 -0.75 4.34 3.83 2yrqA19 ALA 167 HB3 -0.04 0.01 0.19 -0.04 1.41 1.52 2yrqA19 ALA 168 H -0.00 0.42 -0.37 -0.55 8.40 7.90 2yrqA19 ALA 168 HA -0.01 0.25 0.53 -0.75 4.34 4.35 2yrqA19 ALA 168 HB3 0.01 -0.00 0.05 -0.04 1.41 1.43 2yrqA19 TYR 169 H 0.11 0.38 0.01 -0.55 8.29 8.23 2yrqA19 TYR 169 HA -0.01 -0.05 0.29 -0.75 4.56 4.03 2yrqA19 TYR 169 HB2 -0.02 -0.01 0.10 -0.04 3.06 3.09 2yrqA19 TYR 169 HB3 -0.04 0.13 0.28 -0.04 2.98 3.32 2yrqA19 TYR 169 HD2 -0.01 -0.00 -0.05 -0.04 7.15 7.05 2yrqA19 TYR 169 HE2 0.01 -0.07 -0.06 -0.04 6.85 6.69 2yrqA19 ARG 170 H 0.09 0.45 -0.20 -0.55 8.46 8.24 2yrqA19 ARG 170 HA -0.44 0.01 0.51 -0.75 4.34 3.67 2yrqA19 ARG 170 HB2 -0.05 -0.07 0.01 -0.04 1.90 1.74 2yrqA19 ARG 170 HB3 0.06 -0.04 0.05 -0.04 1.80 1.82 2yrqA19 ARG 170 HG2 0.03 0.23 0.01 -0.04 1.67 1.91 2yrqA19 ARG 170 HG3 -0.02 0.02 -0.05 -0.04 1.67 1.59 2yrqA19 ARG 170 HD2 0.08 -0.02 -0.06 -0.04 3.22 3.18 2yrqA19 ARG 170 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 2yrqA19 ALA 171 H -0.04 0.33 -0.21 -0.55 8.40 7.92 2yrqA19 ALA 171 HA -0.05 0.07 0.81 -0.75 4.34 4.41 2yrqA19 ALA 171 HB3 -0.03 0.03 0.15 -0.04 1.41 1.52 2yrqA19 LYS 172 H -0.07 0.23 -0.10 -0.55 8.42 7.93 2yrqA19 LYS 172 HA -0.03 0.03 0.51 -0.75 4.32 4.07 2yrqA19 LYS 172 HB2 -0.06 -0.02 0.17 -0.04 1.87 1.92 2yrqA19 LYS 172 HB3 -0.03 -0.05 0.03 -0.04 1.79 1.69 2yrqA19 LYS 172 HG2 -0.03 -0.11 -0.03 -0.04 1.46 1.25 2yrqA19 LYS 172 HG3 -0.07 0.34 -0.06 -0.04 1.46 1.62 2yrqA19 LYS 172 HD2 -0.07 0.01 0.03 -0.04 1.69 1.62 2yrqA19 LYS 172 HD3 -0.08 -0.01 0.06 -0.04 1.68 1.60 2yrqA19 LYS 172 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 2yrqA19 LYS 172 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2yrqA19 GLY 173 H -0.02 0.20 0.19 -0.55 8.43 8.26 2yrqA19 GLY 173 HA2 -0.02 0.10 0.22 -0.51 4.01 3.80 2yrqA19 GLY 173 HA3 -0.01 0.03 0.20 -0.51 4.01 3.71