============================================================================= 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 -19.016 -15.561 -10.170 -99.200 -91.000 PHE 25 1.000 -16.942 -7.885 -2.601 -99.200 -91.000 PHE 26 1.000 -23.772 -12.797 -9.664 -99.200 -91.000 HIS 34 0.900 -33.066 -18.030 -1.410 -99.200 -91.000 HIS 38 0.900 -38.366 -17.746 -2.463 -99.200 -91.000 PHE 45 1.000 -22.933 -27.263 -1.139 -99.200 -91.000 PHE 48 1.000 -27.651 -18.483 -4.812 -99.200 -91.000 TRP 56 1.040 -19.987 -12.480 -13.805 -99.200 -91.000 TRP6 56 1.020 -20.254 -10.293 -12.962 -99.200 -91.000 PHE 67 1.000 -23.841 -7.623 -8.832 -99.200 -91.000 TYR 78 0.840 -6.734 -6.289 0.901 -99.200 -91.000 TYR 85 0.840 2.036 -7.440 6.868 -99.200 -91.000 PHE 96 1.000 21.079 2.495 -8.026 -99.200 -91.000 PHE 109 1.000 18.287 7.893 8.726 -99.200 -91.000 PHE 110 1.000 21.040 12.881 3.177 -99.200 -91.000 PHE 112 1.000 19.522 12.165 14.058 -99.200 -91.000 TYR 116 0.840 21.898 14.923 15.709 -99.200 -91.000 HIS 124 0.900 32.368 8.837 19.564 -99.200 -91.000 TRP 140 1.040 15.213 9.529 11.639 -99.200 -91.000 TRP6 140 1.020 15.431 11.744 12.420 -99.200 -91.000 TYR 151 0.840 16.339 17.019 12.553 -99.200 -91.000 TYR 162 0.840 10.833 13.643 -7.036 -99.200 -91.000 TYR 169 0.840 10.127 9.792 -15.297 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yrqA1 GLY 1 HA2 0.03 -0.06 0.19 -0.51 4.01 3.67 2yrqA1 GLY 1 HA3 0.03 0.01 0.16 -0.51 4.01 3.70 2yrqA1 SER 2 H 0.03 0.13 0.06 -0.55 8.46 8.14 2yrqA1 SER 2 HA 0.02 0.02 0.27 -0.75 4.49 4.05 2yrqA1 SER 2 HB2 0.02 0.03 -0.30 -0.04 3.95 3.66 2yrqA1 SER 2 HB3 0.01 -0.02 0.18 -0.04 3.93 4.07 2yrqA1 SER 3 H 0.03 0.04 -0.46 -0.55 8.46 7.52 2yrqA1 SER 3 HA 0.01 -0.01 0.30 -0.75 4.49 4.04 2yrqA1 SER 3 HB2 0.01 0.06 -0.01 -0.04 3.95 3.97 2yrqA1 SER 3 HB3 0.03 0.03 0.02 -0.04 3.93 3.97 2yrqA1 GLY 4 H 0.00 0.08 0.29 -0.55 8.43 8.26 2yrqA1 GLY 4 HA2 -0.00 0.03 0.38 -0.51 4.01 3.91 2yrqA1 GLY 4 HA3 -0.00 -0.11 0.44 -0.51 4.01 3.82 2yrqA1 SER 5 H -0.01 -0.01 0.04 -0.55 8.46 7.94 2yrqA1 SER 5 HA -0.03 0.09 0.48 -0.75 4.49 4.28 2yrqA1 SER 5 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.93 2yrqA1 SER 5 HB3 -0.02 -0.02 0.03 -0.04 3.93 3.87 2yrqA1 SER 6 H -0.04 0.16 0.11 -0.55 8.46 8.13 2yrqA1 SER 6 HA -0.05 0.02 0.45 -0.75 4.49 4.15 2yrqA1 SER 6 HB2 -0.13 -0.12 0.07 -0.04 3.95 3.73 2yrqA1 SER 6 HB3 -0.07 0.33 -0.13 -0.04 3.93 4.02 2yrqA1 GLY 7 H -0.05 0.12 0.14 -0.55 8.43 8.09 2yrqA1 GLY 7 HA2 -0.07 -0.05 0.25 -0.51 4.01 3.63 2yrqA1 GLY 7 HA3 -0.08 0.24 0.93 -0.51 4.01 4.59 2yrqA1 MET 8 H -0.06 0.12 0.07 -0.55 8.47 8.06 2yrqA1 MET 8 HA -0.02 0.01 0.35 -0.75 4.52 4.10 2yrqA1 MET 8 HB2 -0.04 -0.02 0.15 -0.04 2.15 2.20 2yrqA1 MET 8 HB3 -0.03 0.06 -0.02 -0.04 2.03 2.00 2yrqA1 MET 8 HG2 -0.03 0.03 0.00 -0.04 2.63 2.59 2yrqA1 MET 8 HG3 -0.02 0.03 -0.01 -0.04 2.56 2.51 2yrqA1 MET 8 HE3 -0.02 0.02 -0.05 -0.04 2.10 2.01 2yrqA1 GLY 9 H -0.02 0.10 0.04 -0.55 8.43 8.00 2yrqA1 GLY 9 HA2 -0.02 0.09 0.51 -0.51 4.01 4.08 2yrqA1 GLY 9 HA3 -0.02 0.02 0.30 -0.51 4.01 3.81 2yrqA1 LYS 10 H -0.01 0.27 0.11 -0.55 8.42 8.22 2yrqA1 LYS 10 HA -0.01 0.06 0.54 -0.75 4.32 4.15 2yrqA1 LYS 10 HB2 -0.01 0.02 0.04 -0.04 1.87 1.88 2yrqA1 LYS 10 HB3 -0.01 0.15 -0.09 -0.04 1.79 1.79 2yrqA1 LYS 10 HG2 -0.01 -0.06 -0.14 -0.04 1.46 1.21 2yrqA1 LYS 10 HG3 -0.01 0.02 -0.00 -0.04 1.46 1.43 2yrqA1 LYS 10 HD2 -0.01 0.02 -0.06 -0.04 1.69 1.59 2yrqA1 LYS 10 HD3 -0.01 0.01 -0.06 -0.04 1.68 1.58 2yrqA1 LYS 10 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2yrqA1 LYS 10 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2yrqA1 GLY 11 H -0.01 0.23 0.11 -0.55 8.43 8.21 2yrqA1 GLY 11 HA2 -0.01 0.07 0.35 -0.51 4.01 3.91 2yrqA1 GLY 11 HA3 -0.01 0.07 0.47 -0.51 4.01 4.02 2yrqA1 ASP 12 H -0.03 0.22 0.17 -0.55 8.40 8.21 2yrqA1 ASP 12 HA -0.02 0.24 0.94 -0.75 4.63 5.03 2yrqA1 ASP 12 HB2 -0.03 -0.02 0.07 -0.04 2.71 2.69 2yrqA1 ASP 12 HB3 -0.03 -0.09 0.08 -0.04 2.70 2.62 2yrqA1 PRO 13 HA -0.05 0.12 0.37 -0.51 4.44 4.38 2yrqA1 PRO 13 HB2 -0.03 0.08 -0.06 -0.04 2.28 2.23 2yrqA1 PRO 13 HB3 -0.03 0.02 0.07 -0.04 2.02 2.05 2yrqA1 PRO 13 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 2yrqA1 PRO 13 HG3 -0.02 0.06 0.07 -0.04 2.03 2.11 2yrqA1 PRO 13 HD2 -0.02 0.07 0.25 -0.04 3.68 3.94 2yrqA1 PRO 13 HD3 -0.02 0.17 0.19 -0.04 3.65 3.95 2yrqA1 LYS 14 H -0.06 0.03 -0.15 -0.55 8.42 7.68 2yrqA1 LYS 14 HA -0.08 0.06 0.28 -0.75 4.32 3.82 2yrqA1 LYS 14 HB2 -0.08 -0.11 0.04 -0.04 1.87 1.67 2yrqA1 LYS 14 HB3 0.04 0.07 -0.04 -0.04 1.79 1.82 2yrqA1 LYS 14 HG2 0.07 0.04 0.01 -0.04 1.46 1.55 2yrqA1 LYS 14 HG3 0.02 0.01 0.04 -0.04 1.46 1.50 2yrqA1 LYS 14 HD2 -0.01 -0.05 0.07 -0.04 1.69 1.66 2yrqA1 LYS 14 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.63 2yrqA1 LYS 14 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 2yrqA1 LYS 14 HE3 0.03 0.03 0.01 -0.04 2.99 3.02 2yrqA1 LYS 15 H -0.25 -0.04 -0.27 -0.55 8.42 7.31 2yrqA1 LYS 15 HA -0.86 0.15 0.45 -0.75 4.32 3.31 2yrqA1 LYS 15 HB2 -0.14 -0.10 0.07 -0.04 1.87 1.67 2yrqA1 LYS 15 HB3 -0.11 0.00 -0.13 -0.04 1.79 1.52 2yrqA1 LYS 15 HG2 -0.06 0.08 -0.03 -0.04 1.46 1.40 2yrqA1 LYS 15 HG3 -0.21 -0.04 -0.06 -0.04 1.46 1.11 2yrqA1 LYS 15 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 2yrqA1 LYS 15 HD3 -0.02 -0.08 -0.00 -0.04 1.68 1.53 2yrqA1 LYS 15 HE2 0.06 0.06 -0.04 -0.04 2.99 3.03 2yrqA1 LYS 15 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 2yrqA1 PRO 16 HA -0.10 0.10 0.40 -0.51 4.44 4.32 2yrqA1 PRO 16 HB2 -0.28 -0.00 0.09 -0.04 2.28 2.04 2yrqA1 PRO 16 HB3 -0.14 0.06 0.04 -0.04 2.02 1.94 2yrqA1 PRO 16 HG2 -0.20 -0.03 0.10 -0.04 2.03 1.86 2yrqA1 PRO 16 HG3 -0.09 0.05 -0.24 -0.04 2.03 1.70 2yrqA1 PRO 16 HD2 -0.30 0.01 0.16 -0.04 3.68 3.51 2yrqA1 PRO 16 HD3 -0.45 0.35 0.25 -0.04 3.65 3.76 2yrqA1 ARG 17 H -0.00 0.31 0.27 -0.55 8.46 8.49 2yrqA1 ARG 17 HA 0.30 0.10 0.67 -0.75 4.34 4.66 2yrqA1 ARG 17 HB2 0.04 -0.14 0.04 -0.04 1.90 1.79 2yrqA1 ARG 17 HB3 0.03 0.10 -0.01 -0.04 1.80 1.88 2yrqA1 ARG 17 HG2 0.01 0.09 0.07 -0.04 1.67 1.80 2yrqA1 ARG 17 HG3 0.02 -0.07 -0.29 -0.04 1.67 1.30 2yrqA1 ARG 17 HD2 -0.00 -0.02 -0.13 -0.04 3.22 3.02 2yrqA1 ARG 17 HD3 -0.01 0.06 -0.08 -0.04 3.22 3.15 2yrqA1 GLY 18 H 0.11 -0.02 0.13 -0.55 8.43 8.11 2yrqA1 GLY 18 HA2 0.04 -0.04 0.18 -0.51 4.01 3.68 2yrqA1 GLY 18 HA3 0.17 0.21 0.61 -0.51 4.01 4.50 2yrqA1 LYS 19 H -0.16 -0.03 0.10 -0.55 8.42 7.78 2yrqA1 LYS 19 HA -0.18 0.21 0.85 -0.75 4.32 4.43 2yrqA1 LYS 19 HB2 -0.40 -0.07 0.10 -0.04 1.87 1.46 2yrqA1 LYS 19 HB3 -0.29 0.06 -0.08 -0.04 1.79 1.43 2yrqA1 LYS 19 HG2 -0.82 0.05 -0.11 -0.04 1.46 0.55 2yrqA1 LYS 19 HG3 -2.54 -0.02 -0.13 -0.04 1.46 -1.26 2yrqA1 LYS 19 HD2 -0.30 -0.01 -0.03 -0.04 1.69 1.30 2yrqA1 LYS 19 HD3 -0.49 0.07 -0.02 -0.04 1.68 1.20 2yrqA1 LYS 19 HE2 -0.30 0.05 -0.03 -0.04 2.99 2.66 2yrqA1 LYS 19 HE3 -0.41 -0.09 -0.01 -0.04 2.99 2.45 2yrqA1 MET 20 H -0.13 0.25 0.11 -0.55 8.47 8.15 2yrqA1 MET 20 HA -0.30 0.15 0.89 -0.75 4.52 4.52 2yrqA1 MET 20 HB2 -1.63 0.06 0.00 -0.04 2.15 0.53 2yrqA1 MET 20 HB3 -1.16 -0.03 -0.11 -0.04 2.03 0.70 2yrqA1 MET 20 HG2 -0.36 -0.03 -0.06 -0.04 2.63 2.13 2yrqA1 MET 20 HG3 -0.28 -0.06 -0.40 -0.04 2.56 1.77 2yrqA1 MET 20 HE3 -0.24 -0.02 -0.13 -0.04 2.10 1.67 2yrqA1 SER 21 H -0.23 0.05 0.12 -0.55 8.46 7.86 2yrqA1 SER 21 HA 0.01 0.29 0.70 -0.75 4.49 4.73 2yrqA1 SER 21 HB2 -0.02 -0.02 0.19 -0.04 3.95 4.05 2yrqA1 SER 21 HB3 -0.06 0.15 0.06 -0.04 3.93 4.04 2yrqA1 SER 22 H 0.04 0.19 0.15 -0.55 8.46 8.29 2yrqA1 SER 22 HA 0.20 0.28 0.42 -0.75 4.49 4.63 2yrqA1 SER 22 HB2 0.11 0.05 -0.07 -0.04 3.95 4.00 2yrqA1 SER 22 HB3 0.20 0.08 0.07 -0.04 3.93 4.23 2yrqA1 TYR 23 H -0.35 0.12 -0.07 -0.55 8.29 7.44 2yrqA1 TYR 23 HA -0.91 0.12 0.44 -0.75 4.56 3.46 2yrqA1 TYR 23 HB2 -0.98 0.07 0.11 -0.04 3.06 2.22 2yrqA1 TYR 23 HB3 -0.39 -0.08 0.12 -0.04 2.98 2.59 2yrqA1 TYR 23 HD2 -0.90 0.01 -0.05 -0.04 7.15 6.17 2yrqA1 TYR 23 HE2 0.08 0.18 -0.10 -0.04 6.85 6.98 2yrqA1 ALA 24 H -0.09 0.07 -0.10 -0.55 8.40 7.72 2yrqA1 ALA 24 HA -0.16 0.05 0.31 -0.75 4.34 3.79 2yrqA1 ALA 24 HB3 -0.27 -0.02 0.09 -0.04 1.41 1.17 2yrqA1 PHE 25 H -0.07 0.29 -0.88 -0.55 8.34 7.13 2yrqA1 PHE 25 HA -0.02 0.08 0.64 -0.75 4.62 4.57 2yrqA1 PHE 25 HB2 0.06 0.19 0.11 -0.04 3.15 3.47 2yrqA1 PHE 25 HB3 0.13 -0.05 -0.04 -0.04 3.06 3.06 2yrqA1 PHE 25 HD2 0.03 -0.01 -0.11 -0.04 7.28 7.15 2yrqA1 PHE 25 HE2 0.02 0.07 0.02 -0.04 7.38 7.44 2yrqA1 PHE 25 HZ 0.02 0.01 0.02 -0.04 7.32 7.33 2yrqA1 PHE 26 H 0.00 0.58 0.28 -0.55 8.34 8.66 2yrqA1 PHE 26 HA -0.02 0.02 0.50 -0.75 4.62 4.36 2yrqA1 PHE 26 HB2 -1.40 -0.00 0.12 -0.04 3.15 1.83 2yrqA1 PHE 26 HB3 -0.76 -0.00 0.29 -0.04 3.06 2.54 2yrqA1 PHE 26 HD2 -0.93 -0.03 -0.01 -0.04 7.28 6.27 2yrqA1 PHE 26 HE2 -0.01 0.05 -0.02 -0.04 7.38 7.36 2yrqA1 PHE 26 HZ 0.02 -0.03 -0.17 -0.04 7.32 7.10 2yrqA1 VAL 27 H -0.44 0.76 -0.01 -0.55 8.24 8.00 2yrqA1 VAL 27 HA -0.80 0.03 0.38 -0.75 4.13 2.99 2yrqA1 VAL 27 HB -0.30 0.11 -0.04 -0.04 2.12 1.84 2yrqA1 VAL 27 HG13 -0.10 -0.01 0.01 -0.04 0.97 0.82 2yrqA1 VAL 27 HG23 -0.99 -0.00 -0.06 -0.04 0.95 -0.15 2yrqA1 GLN 28 H -0.12 0.29 -0.63 -0.55 8.47 7.46 2yrqA1 GLN 28 HA -0.01 0.06 0.72 -0.75 4.36 4.38 2yrqA1 GLN 28 HB2 -0.01 0.09 0.10 -0.04 2.15 2.29 2yrqA1 GLN 28 HB3 0.09 0.11 0.04 -0.04 2.02 2.22 2yrqA1 GLN 28 HG2 0.01 -0.08 0.15 -0.04 2.40 2.44 2yrqA1 GLN 28 HG3 0.00 -0.02 0.04 -0.04 2.39 2.38 2yrqA1 GLN 28 HE21 0.03 0.03 0.02 -0.04 6.97 7.01 2yrqA1 GLN 28 HE22 0.08 -0.00 -0.00 -0.04 7.69 7.72 2yrqA1 THR 29 H -0.04 0.33 -0.21 -0.55 8.28 7.81 2yrqA1 THR 29 HA 0.10 0.07 0.58 -0.75 4.39 4.39 2yrqA1 THR 29 HB 0.36 0.07 0.22 -0.04 4.32 4.93 2yrqA1 THR 29 HG23 0.24 -0.02 -0.00 -0.04 1.22 1.39 2yrqA1 CYS 30 H -0.12 0.37 -0.17 -0.55 8.50 8.04 2yrqA1 CYS 30 HA 0.12 0.14 0.66 -0.75 4.58 4.75 2yrqA1 CYS 30 HB2 -0.23 0.09 0.11 -0.04 2.97 2.89 2yrqA1 CYS 30 HB3 0.12 -0.02 -0.03 -0.04 2.97 3.00 2yrqA1 ARG 31 H 0.15 0.26 -0.11 -0.55 8.46 8.20 2yrqA1 ARG 31 HA -0.45 0.05 0.43 -0.75 4.34 3.62 2yrqA1 ARG 31 HB2 -0.51 -0.02 0.07 -0.04 1.90 1.40 2yrqA1 ARG 31 HB3 -0.05 0.17 0.20 -0.04 1.80 2.07 2yrqA1 ARG 31 HG2 -0.02 0.05 0.17 -0.04 1.67 1.83 2yrqA1 ARG 31 HG3 -0.07 0.04 -0.30 -0.04 1.67 1.30 2yrqA1 ARG 31 HD2 -0.04 0.01 0.02 -0.04 3.22 3.17 2yrqA1 ARG 31 HD3 -0.10 -0.03 -0.02 -0.04 3.22 3.02 2yrqA1 GLU 32 H 0.02 0.34 -0.29 -0.55 8.60 8.12 2yrqA1 GLU 32 HA 0.00 0.06 0.41 -0.75 4.29 4.01 2yrqA1 GLU 32 HB2 0.04 0.07 0.10 -0.04 2.09 2.25 2yrqA1 GLU 32 HB3 0.02 -0.02 -0.01 -0.04 1.99 1.94 2yrqA1 GLU 32 HG2 0.01 -0.06 0.04 -0.04 2.34 2.29 2yrqA1 GLU 32 HG3 0.01 0.04 0.14 -0.04 2.34 2.49 2yrqA1 GLU 33 H 0.07 0.22 -0.42 -0.55 8.60 7.93 2yrqA1 GLU 33 HA 0.03 0.06 0.38 -0.75 4.29 4.00 2yrqA1 GLU 33 HB2 0.11 0.09 0.15 -0.04 2.09 2.40 2yrqA1 GLU 33 HB3 0.07 -0.06 0.04 -0.04 1.99 2.00 2yrqA1 GLU 33 HG2 0.06 0.01 0.10 -0.04 2.34 2.47 2yrqA1 GLU 33 HG3 0.09 0.01 0.10 -0.04 2.34 2.50 2yrqA1 HIS 34 H 0.16 0.34 -0.46 -0.55 8.41 7.90 2yrqA1 HIS 34 HA 0.07 -0.01 0.45 -0.75 4.63 4.39 2yrqA1 HIS 34 HB2 0.14 -0.02 0.09 -0.04 3.26 3.43 2yrqA1 HIS 34 HB3 -0.06 0.19 0.22 -0.04 3.20 3.51 2yrqA1 HIS 34 HD2 -0.10 0.05 -0.03 -0.04 6.97 6.84 2yrqA1 HIS 34 HE1 0.05 -0.09 -0.06 -0.04 7.75 7.62 2yrqA1 LYS 35 H 0.06 0.46 -0.07 -0.55 8.42 8.31 2yrqA1 LYS 35 HA -0.18 0.11 0.24 -0.75 4.32 3.74 2yrqA1 LYS 35 HB2 -0.01 0.18 0.11 -0.04 1.87 2.10 2yrqA1 LYS 35 HB3 -0.04 -0.03 -0.02 -0.04 1.79 1.66 2yrqA1 LYS 35 HG2 -0.01 -0.05 0.05 -0.04 1.46 1.42 2yrqA1 LYS 35 HG3 0.02 0.03 0.11 -0.04 1.46 1.58 2yrqA1 LYS 35 HD2 0.09 0.05 0.13 -0.04 1.69 1.93 2yrqA1 LYS 35 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 2yrqA1 LYS 35 HE2 -0.08 -0.07 -0.05 -0.04 2.99 2.74 2yrqA1 LYS 35 HE3 -0.02 -0.04 -0.01 -0.04 2.99 2.87 2yrqA1 LYS 36 H -0.08 0.13 -1.23 -0.55 8.42 6.69 2yrqA1 LYS 36 HA -0.08 0.04 0.53 -0.75 4.32 4.06 2yrqA1 LYS 36 HB2 -0.04 0.31 0.13 -0.04 1.87 2.23 2yrqA1 LYS 36 HB3 -0.05 -0.07 -0.02 -0.04 1.79 1.61 2yrqA1 LYS 36 HG2 -0.03 -0.00 -0.09 -0.04 1.46 1.29 2yrqA1 LYS 36 HG3 -0.02 -0.03 -0.00 -0.04 1.46 1.37 2yrqA1 LYS 36 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.61 2yrqA1 LYS 36 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.60 2yrqA1 LYS 36 HE2 -0.02 -0.03 -0.02 -0.04 2.99 2.89 2yrqA1 LYS 36 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.91 2yrqA1 LYS 37 H -0.16 0.35 0.16 -0.55 8.42 8.21 2yrqA1 LYS 37 HA -0.24 0.02 0.52 -0.75 4.32 3.86 2yrqA1 LYS 37 HB2 -0.18 0.00 0.21 -0.04 1.87 1.86 2yrqA1 LYS 37 HB3 -0.56 -0.07 0.03 -0.04 1.79 1.15 2yrqA1 LYS 37 HG2 -0.10 -0.02 0.03 -0.04 1.46 1.34 2yrqA1 LYS 37 HG3 -0.03 0.12 0.06 -0.04 1.46 1.57 2yrqA1 LYS 37 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.59 2yrqA1 LYS 37 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.62 2yrqA1 LYS 37 HE2 0.10 -0.00 -0.04 -0.04 2.99 3.00 2yrqA1 LYS 37 HE3 0.16 0.01 -0.01 -0.04 2.99 3.10 2yrqA1 HIS 38 H -0.43 0.63 -0.14 -0.55 8.41 7.93 2yrqA1 HIS 38 HA -0.10 0.18 0.79 -0.75 4.63 4.75 2yrqA1 HIS 38 HB2 -0.21 -0.04 0.06 -0.04 3.26 3.03 2yrqA1 HIS 38 HB3 -0.02 -0.07 -0.04 -0.04 3.20 3.03 2yrqA1 HIS 38 HD2 0.16 -0.01 -0.07 -0.04 6.97 7.00 2yrqA1 HIS 38 HE1 0.03 -0.01 -0.06 -0.04 7.75 7.67 2yrqA1 PRO 39 HA -0.06 0.21 0.53 -0.51 4.44 4.61 2yrqA1 PRO 39 HB2 -0.02 -0.02 0.01 -0.04 2.28 2.21 2yrqA1 PRO 39 HB3 -0.04 0.15 0.13 -0.04 2.02 2.21 2yrqA1 PRO 39 HG2 -0.01 -0.15 0.12 -0.04 2.03 1.95 2yrqA1 PRO 39 HG3 -0.03 0.08 0.06 -0.04 2.03 2.10 2yrqA1 PRO 39 HD2 -0.02 0.06 0.13 -0.04 3.68 3.80 2yrqA1 PRO 39 HD3 -0.09 0.35 -0.20 -0.04 3.65 3.66 2yrqA1 ASP 40 H 0.01 0.16 -0.04 -0.55 8.40 7.98 2yrqA1 ASP 40 HA 0.02 0.20 0.61 -0.75 4.63 4.71 2yrqA1 ASP 40 HB2 0.02 -0.01 0.08 -0.04 2.71 2.76 2yrqA1 ASP 40 HB3 0.02 -0.01 0.17 -0.04 2.70 2.84 2yrqA1 ALA 41 H 0.06 0.31 -1.05 -0.55 8.40 7.18 2yrqA1 ALA 41 HA 0.05 0.06 0.53 -0.75 4.34 4.23 2yrqA1 ALA 41 HB3 0.18 0.05 -0.06 -0.04 1.41 1.55 2yrqA1 SER 42 H 0.03 0.14 0.06 -0.55 8.46 8.14 2yrqA1 SER 42 HA 0.03 0.21 0.58 -0.75 4.49 4.56 2yrqA1 SER 42 HB2 0.01 -0.03 0.16 -0.04 3.95 4.04 2yrqA1 SER 42 HB3 0.01 -0.02 0.15 -0.04 3.93 4.03 2yrqA1 VAL 43 H 0.04 0.42 -0.59 -0.55 8.24 7.56 2yrqA1 VAL 43 HA -0.04 0.00 0.46 -0.75 4.13 3.80 2yrqA1 VAL 43 HB -0.21 -0.00 -0.03 -0.04 2.12 1.83 2yrqA1 VAL 43 HG13 -0.10 0.03 -0.03 -0.04 0.97 0.83 2yrqA1 VAL 43 HG23 -0.20 -0.01 -0.10 -0.04 0.95 0.60 2yrqA1 ASN 44 H -0.03 0.10 0.17 -0.55 8.53 8.22 2yrqA1 ASN 44 HA 0.00 0.25 0.78 -0.75 4.76 5.04 2yrqA1 ASN 44 HB2 -0.12 -0.14 0.12 -0.04 2.88 2.70 2yrqA1 ASN 44 HB3 -0.25 -0.08 0.13 -0.04 2.79 2.55 2yrqA1 ASN 44 HD21 -0.05 -0.09 0.07 -0.04 7.03 6.91 2yrqA1 ASN 44 HD22 -0.04 0.10 0.04 -0.04 7.74 7.80 2yrqA1 PHE 45 H 0.09 0.22 0.17 -0.55 8.34 8.26 2yrqA1 PHE 45 HA 0.01 0.18 0.44 -0.75 4.62 4.50 2yrqA1 PHE 45 HB2 0.00 0.06 0.04 -0.04 3.15 3.21 2yrqA1 PHE 45 HB3 -0.02 0.10 0.11 -0.04 3.06 3.22 2yrqA1 PHE 45 HD2 0.00 0.05 -0.04 -0.04 7.28 7.25 2yrqA1 PHE 45 HE2 0.00 0.05 0.02 -0.04 7.38 7.42 2yrqA1 PHE 45 HZ 0.00 0.05 0.03 -0.04 7.32 7.36 2yrqA1 SER 46 H -1.40 0.10 0.00 -0.55 8.46 6.62 2yrqA1 SER 46 HA -0.10 0.14 0.47 -0.75 4.49 4.25 2yrqA1 SER 46 HB2 -0.64 -0.04 0.14 -0.04 3.95 3.38 2yrqA1 SER 46 HB3 -0.22 0.06 -0.02 -0.04 3.93 3.72 2yrqA1 GLU 47 H -0.21 0.07 -0.16 -0.55 8.60 7.76 2yrqA1 GLU 47 HA -0.05 0.08 0.35 -0.75 4.29 3.91 2yrqA1 GLU 47 HB2 -0.04 -0.01 0.07 -0.04 2.09 2.07 2yrqA1 GLU 47 HB3 -0.02 0.07 0.01 -0.04 1.99 2.01 2yrqA1 GLU 47 HG2 -0.07 0.02 0.04 -0.04 2.34 2.29 2yrqA1 GLU 47 HG3 -0.11 -0.06 0.06 -0.04 2.34 2.19 2yrqA1 PHE 48 H 0.09 0.25 -0.59 -0.55 8.34 7.53 2yrqA1 PHE 48 HA -0.05 0.06 0.48 -0.75 4.62 4.35 2yrqA1 PHE 48 HB2 -0.08 0.16 0.10 -0.04 3.15 3.28 2yrqA1 PHE 48 HB3 -0.03 0.09 0.04 -0.04 3.06 3.11 2yrqA1 PHE 48 HD2 -0.11 0.00 -0.03 -0.04 7.28 7.10 2yrqA1 PHE 48 HE2 -0.14 0.07 0.02 -0.04 7.38 7.29 2yrqA1 PHE 48 HZ -0.08 -0.06 -0.61 -0.04 7.32 6.54 2yrqA1 SER 49 H 0.06 0.28 -0.44 -0.55 8.46 7.82 2yrqA1 SER 49 HA 0.06 0.08 0.57 -0.75 4.49 4.46 2yrqA1 SER 49 HB2 0.12 0.10 0.17 -0.04 3.95 4.30 2yrqA1 SER 49 HB3 0.05 0.04 0.32 -0.04 3.93 4.30 2yrqA1 LYS 50 H 0.01 0.46 0.13 -0.55 8.42 8.46 2yrqA1 LYS 50 HA 0.04 0.02 0.35 -0.75 4.32 3.97 2yrqA1 LYS 50 HB2 0.01 -0.00 0.09 -0.04 1.87 1.92 2yrqA1 LYS 50 HB3 -0.00 0.02 0.13 -0.04 1.79 1.90 2yrqA1 LYS 50 HG2 -0.02 0.09 0.01 -0.04 1.46 1.50 2yrqA1 LYS 50 HG3 -0.01 -0.00 -0.26 -0.04 1.46 1.14 2yrqA1 LYS 50 HD2 -0.02 -0.03 -0.02 -0.04 1.69 1.58 2yrqA1 LYS 50 HD3 -0.03 -0.01 0.00 -0.04 1.68 1.61 2yrqA1 LYS 50 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 2yrqA1 LYS 50 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2yrqA1 LYS 51 H -0.04 0.20 -0.81 -0.55 8.42 7.20 2yrqA1 LYS 51 HA -0.02 0.03 0.42 -0.75 4.32 4.00 2yrqA1 LYS 51 HB2 -0.21 0.09 0.08 -0.04 1.87 1.79 2yrqA1 LYS 51 HB3 -0.18 -0.01 -0.07 -0.04 1.79 1.49 2yrqA1 LYS 51 HG2 -0.04 -0.06 0.00 -0.04 1.46 1.32 2yrqA1 LYS 51 HG3 -0.06 0.20 0.06 -0.04 1.46 1.63 2yrqA1 LYS 51 HD2 -0.13 0.01 -0.03 -0.04 1.69 1.49 2yrqA1 LYS 51 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.53 2yrqA1 LYS 51 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.87 2yrqA1 LYS 51 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.88 2yrqA1 CYS 52 H -0.13 0.46 -0.06 -0.55 8.50 8.22 2yrqA1 CYS 52 HA 0.19 0.00 0.31 -0.75 4.58 4.33 2yrqA1 CYS 52 HB2 0.03 0.16 0.22 -0.04 2.97 3.34 2yrqA1 CYS 52 HB3 0.01 -0.11 0.03 -0.04 2.97 2.86 2yrqA1 SER 53 H 0.18 0.37 -0.60 -0.55 8.46 7.87 2yrqA1 SER 53 HA 0.25 0.02 0.40 -0.75 4.49 4.41 2yrqA1 SER 53 HB2 0.08 0.23 0.20 -0.04 3.95 4.43 2yrqA1 SER 53 HB3 0.05 -0.02 0.03 -0.04 3.93 3.95 2yrqA1 GLU 54 H 0.08 0.42 0.11 -0.55 8.60 8.66 2yrqA1 GLU 54 HA 0.03 0.02 0.45 -0.75 4.29 4.04 2yrqA1 GLU 54 HB2 0.01 -0.02 0.11 -0.04 2.09 2.15 2yrqA1 GLU 54 HB3 0.02 -0.00 0.15 -0.04 1.99 2.12 2yrqA1 GLU 54 HG2 0.03 0.16 0.20 -0.04 2.34 2.68 2yrqA1 GLU 54 HG3 0.03 0.06 -0.15 -0.04 2.34 2.23 2yrqA1 ARG 55 H 0.13 0.55 -0.50 -0.55 8.46 8.09 2yrqA1 ARG 55 HA 0.06 0.03 0.50 -0.75 4.34 4.17 2yrqA1 ARG 55 HB2 0.07 -0.05 -0.06 -0.04 1.90 1.82 2yrqA1 ARG 55 HB3 0.23 0.03 -0.07 -0.04 1.80 1.95 2yrqA1 ARG 55 HG2 0.34 0.01 -0.27 -0.04 1.67 1.71 2yrqA1 ARG 55 HG3 0.14 -0.04 -0.01 -0.04 1.67 1.71 2yrqA1 ARG 55 HD2 0.12 -0.02 -0.15 -0.04 3.22 3.13 2yrqA1 ARG 55 HD3 0.30 -0.02 -0.09 -0.04 3.22 3.37 2yrqA1 TRP 56 H 0.28 0.46 -0.24 -0.55 7.97 7.92 2yrqA1 TRP 56 HA -0.70 0.03 0.55 -0.75 4.62 3.75 2yrqA1 TRP 56 HB2 -0.60 -0.08 0.12 -0.04 3.23 2.63 2yrqA1 TRP 56 HB3 0.09 0.19 0.30 -0.04 3.23 3.77 2yrqA1 TRP 56 HD1 -0.18 0.03 -0.06 -0.04 7.22 6.97 2yrqA1 TRP 56 HE1 -0.10 -0.02 -0.05 -0.04 10.20 10.00 2yrqA1 TRP 56 HE3 -1.45 0.04 0.01 -0.04 7.59 6.15 2yrqA1 TRP 56 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.35 2yrqA1 TRP 56 HZ3 -0.40 0.03 -0.03 -0.04 7.13 6.69 2yrqA1 TRP 56 HH2 0.03 0.02 -0.04 -0.04 7.19 7.16 2yrqA1 LYS 57 H 0.01 0.36 -0.05 -0.55 8.42 8.18 2yrqA1 LYS 57 HA -0.48 0.06 0.43 -0.75 4.32 3.57 2yrqA1 LYS 57 HB2 -0.11 -0.02 0.01 -0.04 1.87 1.71 2yrqA1 LYS 57 HB3 -0.04 -0.02 0.09 -0.04 1.79 1.78 2yrqA1 LYS 57 HG2 -0.02 0.04 0.19 -0.04 1.46 1.63 2yrqA1 LYS 57 HG3 -0.06 0.05 -0.01 -0.04 1.46 1.40 2yrqA1 LYS 57 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 2yrqA1 LYS 57 HD3 -0.01 -0.04 0.08 -0.04 1.68 1.67 2yrqA1 LYS 57 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.89 2yrqA1 LYS 57 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2yrqA1 THR 58 H -0.10 0.34 -0.17 -0.55 8.28 7.80 2yrqA1 THR 58 HA -0.10 -0.01 0.31 -0.75 4.39 3.84 2yrqA1 THR 58 HB -0.04 0.06 0.14 -0.04 4.32 4.43 2yrqA1 THR 58 HG23 -0.03 -0.04 -0.02 -0.04 1.22 1.10 2yrqA1 MET 59 H -0.19 0.20 -0.56 -0.55 8.47 7.36 2yrqA1 MET 59 HA -0.08 -0.13 0.34 -0.75 4.52 3.89 2yrqA1 MET 59 HB2 -0.44 0.30 0.08 -0.04 2.15 2.05 2yrqA1 MET 59 HB3 -0.22 -0.10 -0.08 -0.04 2.03 1.59 2yrqA1 MET 59 HG2 0.02 -0.11 0.06 -0.04 2.63 2.56 2yrqA1 MET 59 HG3 -0.05 0.34 0.13 -0.04 2.56 2.94 2yrqA1 MET 59 HE3 -0.36 -0.01 -0.05 -0.04 2.10 1.65 2yrqA1 SER 60 H -0.07 0.02 0.22 -0.55 8.46 8.08 2yrqA1 SER 60 HA -0.10 0.20 0.48 -0.75 4.49 4.31 2yrqA1 SER 60 HB2 -0.04 -0.11 0.14 -0.04 3.95 3.90 2yrqA1 SER 60 HB3 -0.05 -0.06 0.17 -0.04 3.93 3.95 2yrqA1 ALA 61 H -0.08 0.20 0.21 -0.55 8.40 8.17 2yrqA1 ALA 61 HA -0.11 0.14 0.39 -0.75 4.34 4.00 2yrqA1 ALA 61 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 2yrqA1 LYS 62 H -0.03 0.09 -0.22 -0.55 8.42 7.71 2yrqA1 LYS 62 HA 0.00 0.06 0.38 -0.75 4.32 4.01 2yrqA1 LYS 62 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 2yrqA1 LYS 62 HB3 0.00 0.06 0.00 -0.04 1.79 1.81 2yrqA1 LYS 62 HG2 -0.00 0.04 0.05 -0.04 1.46 1.50 2yrqA1 LYS 62 HG3 -0.01 -0.06 0.07 -0.04 1.46 1.42 2yrqA1 LYS 62 HD2 -0.01 0.03 0.02 -0.04 1.69 1.69 2yrqA1 LYS 62 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 2yrqA1 LYS 62 HE2 0.00 -0.00 -0.00 -0.04 2.99 2.95 2yrqA1 LYS 62 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2yrqA1 GLU 63 H -0.01 0.15 -0.31 -0.55 8.60 7.89 2yrqA1 GLU 63 HA 0.08 0.02 0.39 -0.75 4.29 4.02 2yrqA1 GLU 63 HB2 -0.02 0.18 -0.02 -0.04 2.09 2.20 2yrqA1 GLU 63 HB3 0.15 0.01 0.03 -0.04 1.99 2.14 2yrqA1 GLU 63 HG2 0.01 -0.12 0.07 -0.04 2.34 2.26 2yrqA1 GLU 63 HG3 0.01 -0.10 0.11 -0.04 2.34 2.31 2yrqA1 LYS 64 H -0.04 0.46 -0.24 -0.55 8.42 8.04 2yrqA1 LYS 64 HA 0.35 0.01 0.41 -0.75 4.32 4.34 2yrqA1 LYS 64 HB2 -0.10 0.10 0.11 -0.04 1.87 1.94 2yrqA1 LYS 64 HB3 0.01 -0.10 0.01 -0.04 1.79 1.66 2yrqA1 LYS 64 HG2 -1.16 -0.04 -0.03 -0.04 1.46 0.19 2yrqA1 LYS 64 HG3 -0.47 0.20 -0.16 -0.04 1.46 0.98 2yrqA1 LYS 64 HD2 -0.49 -0.04 -0.02 -0.04 1.69 1.10 2yrqA1 LYS 64 HD3 -0.76 -0.14 -0.02 -0.04 1.68 0.72 2yrqA1 LYS 64 HE2 -3.70 -0.08 -0.02 -0.04 2.99 -0.85 2yrqA1 LYS 64 HE3 -1.09 0.34 0.07 -0.04 2.99 2.27 2yrqA1 GLY 65 H 0.05 0.61 -0.16 -0.55 8.43 8.39 2yrqA1 GLY 65 HA2 0.08 -0.01 0.36 -0.51 4.01 3.93 2yrqA1 GLY 65 HA3 0.05 0.09 0.36 -0.51 4.01 4.00 2yrqA1 LYS 66 H 0.03 0.35 -0.06 -0.55 8.42 8.20 2yrqA1 LYS 66 HA -0.01 0.00 0.40 -0.75 4.32 3.96 2yrqA1 LYS 66 HB2 -0.15 -0.00 0.04 -0.04 1.87 1.71 2yrqA1 LYS 66 HB3 -0.07 0.02 0.13 -0.04 1.79 1.84 2yrqA1 LYS 66 HG2 -0.06 0.25 0.10 -0.04 1.46 1.72 2yrqA1 LYS 66 HG3 -0.57 -0.01 -0.01 -0.04 1.46 0.83 2yrqA1 LYS 66 HD2 -0.23 -0.03 0.01 -0.04 1.69 1.40 2yrqA1 LYS 66 HD3 -0.09 -0.02 0.05 -0.04 1.68 1.58 2yrqA1 LYS 66 HE2 -0.88 -0.00 0.03 -0.04 2.99 2.10 2yrqA1 LYS 66 HE3 -0.17 -0.03 0.01 -0.04 2.99 2.77 2yrqA1 PHE 67 H 0.15 0.31 -0.29 -0.55 8.34 7.96 2yrqA1 PHE 67 HA 0.14 0.01 0.40 -0.75 4.62 4.41 2yrqA1 PHE 67 HB2 0.39 0.17 0.19 -0.04 3.15 3.86 2yrqA1 PHE 67 HB3 0.31 -0.10 0.06 -0.04 3.06 3.29 2yrqA1 PHE 67 HD2 0.25 0.11 0.02 -0.04 7.28 7.61 2yrqA1 PHE 67 HE2 0.25 -0.00 -0.01 -0.04 7.38 7.58 2yrqA1 PHE 67 HZ 0.34 0.01 -0.02 -0.04 7.32 7.60 2yrqA1 GLU 68 H 0.25 0.69 -0.26 -0.55 8.60 8.73 2yrqA1 GLU 68 HA 0.21 -0.04 0.66 -0.75 4.29 4.37 2yrqA1 GLU 68 HB2 0.14 0.19 0.23 -0.04 2.09 2.60 2yrqA1 GLU 68 HB3 0.13 -0.07 0.04 -0.04 1.99 2.05 2yrqA1 GLU 68 HG2 0.35 0.06 -0.05 -0.04 2.34 2.65 2yrqA1 GLU 68 HG3 0.17 -0.04 -0.12 -0.04 2.34 2.31 2yrqA1 ASP 69 H 0.09 0.67 0.16 -0.55 8.40 8.77 2yrqA1 ASP 69 HA 0.05 0.03 0.46 -0.75 4.63 4.42 2yrqA1 ASP 69 HB2 0.04 0.01 0.09 -0.04 2.71 2.80 2yrqA1 ASP 69 HB3 0.01 0.06 0.08 -0.04 2.70 2.82 2yrqA1 MET 70 H 0.04 0.64 -0.15 -0.55 8.47 8.45 2yrqA1 MET 70 HA -0.04 0.06 0.50 -0.75 4.52 4.29 2yrqA1 MET 70 HB2 -0.12 -0.03 0.04 -0.04 2.15 2.00 2yrqA1 MET 70 HB3 -0.06 0.04 0.07 -0.04 2.03 2.05 2yrqA1 MET 70 HG2 0.10 0.05 0.15 -0.04 2.63 2.88 2yrqA1 MET 70 HG3 -0.02 0.02 -0.26 -0.04 2.56 2.26 2yrqA1 MET 70 HE3 -0.27 0.03 -0.17 -0.04 2.10 1.65 2yrqA1 ALA 71 H 0.11 0.25 -0.40 -0.55 8.40 7.81 2yrqA1 ALA 71 HA 0.22 0.09 0.44 -0.75 4.34 4.33 2yrqA1 ALA 71 HB3 0.24 0.08 0.06 -0.04 1.41 1.75 2yrqA1 LYS 72 H 0.09 0.59 -0.04 -0.55 8.42 8.51 2yrqA1 LYS 72 HA 0.08 0.02 0.42 -0.75 4.32 4.09 2yrqA1 LYS 72 HB2 0.05 -0.02 0.07 -0.04 1.87 1.93 2yrqA1 LYS 72 HB3 0.07 0.07 0.15 -0.04 1.79 2.04 2yrqA1 LYS 72 HG2 0.05 0.13 0.20 -0.04 1.46 1.80 2yrqA1 LYS 72 HG3 0.04 0.04 -0.22 -0.04 1.46 1.28 2yrqA1 LYS 72 HD2 0.04 -0.02 -0.05 -0.04 1.69 1.61 2yrqA1 LYS 72 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 2yrqA1 LYS 72 HE2 0.04 -0.07 0.04 -0.04 2.99 2.96 2yrqA1 LYS 72 HE3 0.03 0.08 0.05 -0.04 2.99 3.11 2yrqA1 ALA 73 H 0.04 0.32 -0.45 -0.55 8.40 7.76 2yrqA1 ALA 73 HA 0.03 0.02 0.36 -0.75 4.34 4.00 2yrqA1 ALA 73 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 2yrqA1 ASP 74 H 0.06 0.39 -0.50 -0.55 8.40 7.80 2yrqA1 ASP 74 HA 0.09 0.03 0.57 -0.75 4.63 4.57 2yrqA1 ASP 74 HB2 0.12 -0.01 0.12 -0.04 2.71 2.90 2yrqA1 ASP 74 HB3 0.28 0.31 0.25 -0.04 2.70 3.50 2yrqA1 LYS 75 H 0.10 0.39 -0.03 -0.55 8.42 8.33 2yrqA1 LYS 75 HA 0.04 -0.00 0.34 -0.75 4.32 3.94 2yrqA1 LYS 75 HB2 0.04 -0.01 0.14 -0.04 1.87 2.00 2yrqA1 LYS 75 HB3 0.06 0.17 0.11 -0.04 1.79 2.08 2yrqA1 LYS 75 HG2 0.05 0.01 -0.01 -0.04 1.46 1.47 2yrqA1 LYS 75 HG3 0.00 -0.02 0.10 -0.04 1.46 1.50 2yrqA1 LYS 75 HD2 0.03 -0.01 0.01 -0.04 1.69 1.69 2yrqA1 LYS 75 HD3 0.03 -0.00 0.00 -0.04 1.68 1.67 2yrqA1 LYS 75 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 2yrqA1 LYS 75 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 2yrqA1 ALA 76 H 0.09 0.16 -1.05 -0.55 8.40 7.05 2yrqA1 ALA 76 HA 0.09 0.15 0.80 -0.75 4.34 4.62 2yrqA1 ALA 76 HB3 0.05 0.04 0.05 -0.04 1.41 1.52 2yrqA1 ARG 77 H 0.08 0.42 0.19 -0.55 8.46 8.60 2yrqA1 ARG 77 HA 0.05 0.03 0.45 -0.75 4.34 4.12 2yrqA1 ARG 77 HB2 0.04 -0.03 0.15 -0.04 1.90 2.01 2yrqA1 ARG 77 HB3 0.05 0.08 0.21 -0.04 1.80 2.09 2yrqA1 ARG 77 HG2 0.06 -0.04 0.05 -0.04 1.67 1.70 2yrqA1 ARG 77 HG3 0.12 0.15 0.16 -0.04 1.67 2.06 2yrqA1 ARG 77 HD2 0.11 0.03 -0.68 -0.04 3.22 2.64 2yrqA1 ARG 77 HD3 0.05 -0.04 -0.07 -0.04 3.22 3.12 2yrqA1 TYR 78 H 0.21 0.50 -0.41 -0.55 8.29 8.04 2yrqA1 TYR 78 HA 0.04 0.08 0.46 -0.75 4.56 4.38 2yrqA1 TYR 78 HB2 0.05 0.03 -0.06 -0.04 3.06 3.05 2yrqA1 TYR 78 HB3 0.05 0.09 -0.03 -0.04 2.98 3.05 2yrqA1 TYR 78 HD2 0.03 0.07 -0.32 -0.04 7.15 6.88 2yrqA1 TYR 78 HE2 0.01 -0.14 -0.07 -0.04 6.85 6.61 2yrqA1 GLU 79 H 0.19 0.30 -0.31 -0.55 8.60 8.23 2yrqA1 GLU 79 HA -0.05 0.03 0.41 -0.75 4.29 3.93 2yrqA1 GLU 79 HB2 0.08 0.20 0.16 -0.04 2.09 2.49 2yrqA1 GLU 79 HB3 0.06 -0.05 0.05 -0.04 1.99 2.00 2yrqA1 GLU 79 HG2 0.16 -0.06 0.08 -0.04 2.34 2.49 2yrqA1 GLU 79 HG3 0.26 0.13 0.15 -0.04 2.34 2.84 2yrqA1 ARG 80 H -0.00 0.26 -0.51 -0.55 8.46 7.66 2yrqA1 ARG 80 HA -0.01 0.00 0.30 -0.75 4.34 3.88 2yrqA1 ARG 80 HB2 0.01 -0.01 0.11 -0.04 1.90 1.97 2yrqA1 ARG 80 HB3 -0.02 0.15 0.04 -0.04 1.80 1.93 2yrqA1 ARG 80 HG2 -0.01 -0.00 -0.10 -0.04 1.67 1.51 2yrqA1 ARG 80 HG3 -0.00 -0.04 0.08 -0.04 1.67 1.66 2yrqA1 ARG 80 HD2 0.01 -0.01 0.04 -0.04 3.22 3.22 2yrqA1 ARG 80 HD3 0.00 0.01 0.01 -0.04 3.22 3.20 2yrqA1 GLU 81 H -0.15 0.37 -0.54 -0.55 8.60 7.73 2yrqA1 GLU 81 HA -0.06 0.02 0.47 -0.75 4.29 3.97 2yrqA1 GLU 81 HB2 -0.35 0.18 0.17 -0.04 2.09 2.05 2yrqA1 GLU 81 HB3 -0.14 -0.02 0.02 -0.04 1.99 1.81 2yrqA1 GLU 81 HG2 -0.09 -0.05 0.02 -0.04 2.34 2.18 2yrqA1 GLU 81 HG3 -0.15 0.03 0.02 -0.04 2.34 2.20 2yrqA1 MET 82 H -0.19 0.22 0.03 -0.55 8.47 7.98 2yrqA1 MET 82 HA 0.09 0.00 0.39 -0.75 4.52 4.26 2yrqA1 MET 82 HB2 -0.02 0.12 0.22 -0.04 2.15 2.43 2yrqA1 MET 82 HB3 0.06 0.01 0.01 -0.04 2.03 2.06 2yrqA1 MET 82 HG2 -0.07 0.02 0.11 -0.04 2.63 2.65 2yrqA1 MET 82 HG3 0.07 -0.04 0.06 -0.04 2.56 2.61 2yrqA1 MET 82 HE3 0.11 -0.02 -0.02 -0.04 2.10 2.12 2yrqA1 LYS 83 H -0.01 0.30 -0.56 -0.55 8.42 7.59 2yrqA1 LYS 83 HA 0.00 -0.00 0.38 -0.75 4.32 3.94 2yrqA1 LYS 83 HB2 0.00 -0.08 0.07 -0.04 1.87 1.82 2yrqA1 LYS 83 HB3 -0.00 0.28 0.15 -0.04 1.79 2.18 2yrqA1 LYS 83 HG2 -0.00 -0.02 0.00 -0.04 1.46 1.40 2yrqA1 LYS 83 HG3 0.00 -0.09 -0.00 -0.04 1.46 1.33 2yrqA1 LYS 83 HD2 -0.00 -0.06 -0.05 -0.04 1.69 1.54 2yrqA1 LYS 83 HD3 -0.00 0.15 -0.45 -0.04 1.68 1.34 2yrqA1 LYS 83 HE2 -0.01 0.04 -0.16 -0.04 2.99 2.82 2yrqA1 LYS 83 HE3 -0.01 -0.07 -0.05 -0.04 2.99 2.82 2yrqA1 THR 84 H 0.01 0.36 -0.03 -0.55 8.28 8.07 2yrqA1 THR 84 HA 0.00 -0.03 0.46 -0.75 4.39 4.07 2yrqA1 THR 84 HB 0.01 -0.10 0.11 -0.04 4.32 4.30 2yrqA1 THR 84 HG23 -0.00 -0.02 0.08 -0.04 1.22 1.24 2yrqA1 TYR 85 H 0.10 0.29 -0.47 -0.55 8.29 7.66 2yrqA1 TYR 85 HA -0.02 0.01 0.76 -0.75 4.56 4.55 2yrqA1 TYR 85 HB2 -0.03 0.01 0.03 -0.04 3.06 3.03 2yrqA1 TYR 85 HB3 -0.04 -0.00 0.13 -0.04 2.98 3.03 2yrqA1 TYR 85 HD2 -0.01 -0.01 -0.03 -0.04 7.15 7.06 2yrqA1 TYR 85 HE2 -0.00 -0.06 -0.12 -0.04 6.85 6.63 2yrqA1 ILE 86 H -0.43 0.08 0.08 -0.55 8.25 7.44 2yrqA1 ILE 86 HA -0.36 0.26 0.97 -0.75 4.18 4.30 2yrqA1 ILE 86 HB -0.18 -0.09 0.18 -0.04 1.89 1.75 2yrqA1 ILE 86 HG12 -0.10 0.00 -0.06 -0.04 1.49 1.28 2yrqA1 ILE 86 HG13 -0.12 0.08 -0.59 -0.04 1.21 0.54 2yrqA1 ILE 86 HG23 -0.14 0.01 -0.04 -0.04 0.93 0.72 2yrqA1 ILE 86 HD13 -0.07 -0.02 -0.02 -0.04 0.88 0.74 2yrqA1 PRO 87 HA -0.22 0.00 0.39 -0.51 4.44 4.11 2yrqA1 PRO 87 HB2 0.01 0.08 0.02 -0.04 2.28 2.35 2yrqA1 PRO 87 HB3 0.16 -0.05 0.06 -0.04 2.02 2.16 2yrqA1 PRO 87 HG2 -0.08 0.03 0.01 -0.04 2.03 1.95 2yrqA1 PRO 87 HG3 0.01 0.01 0.03 -0.04 2.03 2.04 2yrqA1 PRO 87 HD2 -0.26 0.12 0.21 -0.04 3.68 3.72 2yrqA1 PRO 87 HD3 -0.58 0.20 -0.09 -0.04 3.65 3.13 2yrqA1 PRO 88 HA -0.03 0.09 0.39 -0.51 4.44 4.38 2yrqA1 PRO 88 HB2 0.00 0.05 0.08 -0.04 2.28 2.37 2yrqA1 PRO 88 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2yrqA1 PRO 88 HG2 0.03 0.05 -0.09 -0.04 2.03 1.97 2yrqA1 PRO 88 HG3 0.04 0.01 0.04 -0.04 2.03 2.07 2yrqA1 PRO 88 HD2 0.06 0.10 0.15 -0.04 3.68 3.95 2yrqA1 PRO 88 HD3 0.06 0.11 0.16 -0.04 3.65 3.95 2yrqA1 LYS 89 H -0.01 0.10 0.14 -0.55 8.42 8.10 2yrqA1 LYS 89 HA -0.01 0.15 0.75 -0.75 4.32 4.46 2yrqA1 LYS 89 HB2 0.00 -0.03 -0.01 -0.04 1.87 1.80 2yrqA1 LYS 89 HB3 -0.01 0.05 0.06 -0.04 1.79 1.86 2yrqA1 LYS 89 HG2 -0.00 -0.01 0.19 -0.04 1.46 1.60 2yrqA1 LYS 89 HG3 -0.00 0.01 0.06 -0.04 1.46 1.48 2yrqA1 LYS 89 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 2yrqA1 LYS 89 HD3 -0.01 0.00 0.08 -0.04 1.68 1.72 2yrqA1 LYS 89 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 2yrqA1 LYS 89 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2yrqA1 GLY 90 H 0.00 0.17 0.06 -0.55 8.43 8.11 2yrqA1 GLY 90 HA2 0.01 0.12 0.48 -0.51 4.01 4.11 2yrqA1 GLY 90 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 2yrqA1 GLU 91 H 0.01 0.10 0.07 -0.55 8.60 8.23 2yrqA1 GLU 91 HA 0.01 0.16 0.69 -0.75 4.29 4.40 2yrqA1 GLU 91 HB2 0.01 -0.00 0.10 -0.04 2.09 2.15 2yrqA1 GLU 91 HB3 0.02 -0.05 -0.10 -0.04 1.99 1.81 2yrqA1 GLU 91 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.24 2yrqA1 GLU 91 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 2yrqA1 THR 92 H 0.01 0.22 0.12 -0.55 8.28 8.07 2yrqA1 THR 92 HA -0.01 0.14 0.86 -0.75 4.39 4.62 2yrqA1 THR 92 HB -0.01 0.02 -0.02 -0.04 4.32 4.27 2yrqA1 THR 92 HG23 -0.00 0.04 -0.10 -0.04 1.22 1.11 2yrqA1 LYS 93 H -0.04 0.21 0.09 -0.55 8.42 8.12 2yrqA1 LYS 93 HA -0.11 0.04 0.30 -0.75 4.32 3.80 2yrqA1 LYS 93 HB2 -0.04 0.08 -0.15 -0.04 1.87 1.72 2yrqA1 LYS 93 HB3 -0.11 0.01 0.18 -0.04 1.79 1.84 2yrqA1 LYS 93 HG2 -0.12 0.01 0.01 -0.04 1.46 1.33 2yrqA1 LYS 93 HG3 -0.15 0.01 0.07 -0.04 1.46 1.35 2yrqA1 LYS 93 HD2 -0.06 0.02 -0.00 -0.04 1.69 1.61 2yrqA1 LYS 93 HD3 -0.04 -0.20 -0.16 -0.04 1.68 1.23 2yrqA1 LYS 93 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.88 2yrqA1 LYS 93 HE3 -0.03 0.00 -0.05 -0.04 2.99 2.87 2yrqA1 LYS 94 H 0.02 -0.02 -0.55 -0.55 8.42 7.31 2yrqA1 LYS 94 HA 0.05 0.24 0.79 -0.75 4.32 4.66 2yrqA1 LYS 94 HB2 0.03 -0.10 -0.11 -0.04 1.87 1.64 2yrqA1 LYS 94 HB3 0.03 -0.05 0.07 -0.04 1.79 1.80 2yrqA1 LYS 94 HG2 0.02 0.30 -0.12 -0.04 1.46 1.62 2yrqA1 LYS 94 HG3 0.02 -0.08 0.01 -0.04 1.46 1.37 2yrqA1 LYS 94 HD2 0.03 -0.02 0.04 -0.04 1.69 1.70 2yrqA1 LYS 94 HD3 0.04 0.01 0.08 -0.04 1.68 1.76 2yrqA1 LYS 94 HE2 0.03 0.05 0.01 -0.04 2.99 3.04 2yrqA1 LYS 94 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 2yrqA1 LYS 95 H 0.04 0.16 0.10 -0.55 8.42 8.17 2yrqA1 LYS 95 HA 0.02 0.06 0.30 -0.75 4.32 3.94 2yrqA1 LYS 95 HB2 0.04 -0.04 -0.31 -0.04 1.87 1.52 2yrqA1 LYS 95 HB3 0.02 0.02 0.18 -0.04 1.79 1.97 2yrqA1 LYS 95 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 2yrqA1 LYS 95 HG3 -0.00 0.04 0.07 -0.04 1.46 1.52 2yrqA1 LYS 95 HD2 0.02 -0.04 0.04 -0.04 1.69 1.67 2yrqA1 LYS 95 HD3 0.02 -0.02 -0.06 -0.04 1.68 1.58 2yrqA1 LYS 95 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 2yrqA1 LYS 95 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 2yrqA1 PHE 96 H 0.16 -0.06 -0.89 -0.55 8.34 7.00 2yrqA1 PHE 96 HA -0.02 0.12 0.71 -0.75 4.62 4.68 2yrqA1 PHE 96 HB2 -0.00 0.05 -0.18 -0.04 3.15 2.97 2yrqA1 PHE 96 HB3 -0.01 0.04 -0.15 -0.04 3.06 2.90 2yrqA1 PHE 96 HD2 -0.00 0.06 -0.00 -0.04 7.28 7.30 2yrqA1 PHE 96 HE2 -0.00 -0.02 0.03 -0.04 7.38 7.35 2yrqA1 PHE 96 HZ -0.00 -0.03 0.02 -0.04 7.32 7.27 2yrqA1 LYS 97 H -1.63 0.08 0.11 -0.55 8.42 6.43 2yrqA1 LYS 97 HA -0.26 0.12 0.54 -0.75 4.32 3.97 2yrqA1 LYS 97 HB2 -0.81 -0.03 0.11 -0.04 1.87 1.09 2yrqA1 LYS 97 HB3 -0.32 0.02 -0.06 -0.04 1.79 1.39 2yrqA1 LYS 97 HG2 -0.23 -0.00 -0.01 -0.04 1.46 1.18 2yrqA1 LYS 97 HG3 -0.23 0.04 -0.01 -0.04 1.46 1.21 2yrqA1 LYS 97 HD2 -0.28 0.04 -0.06 -0.04 1.69 1.35 2yrqA1 LYS 97 HD3 -0.43 -0.03 0.04 -0.04 1.68 1.22 2yrqA1 LYS 97 HE2 -0.14 -0.02 -0.01 -0.04 2.99 2.78 2yrqA1 LYS 97 HE3 -0.16 0.03 -0.02 -0.04 2.99 2.80 2yrqA1 ASP 98 H -0.12 0.26 0.09 -0.55 8.40 8.08 2yrqA1 ASP 98 HA -0.01 0.16 0.72 -0.75 4.63 4.74 2yrqA1 ASP 98 HB2 -0.02 0.03 -0.00 -0.04 2.71 2.67 2yrqA1 ASP 98 HB3 0.02 -0.14 0.03 -0.04 2.70 2.57 2yrqA1 PRO 99 HA -0.01 0.11 0.42 -0.51 4.44 4.44 2yrqA1 PRO 99 HB2 0.01 0.06 -0.03 -0.04 2.28 2.28 2yrqA1 PRO 99 HB3 0.00 0.01 0.08 -0.04 2.02 2.07 2yrqA1 PRO 99 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 2yrqA1 PRO 99 HG3 0.02 0.05 0.06 -0.04 2.03 2.12 2yrqA1 PRO 99 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 2yrqA1 PRO 99 HD3 0.01 0.16 0.11 -0.04 3.65 3.88 2yrqA1 ASN 100 H 0.03 0.02 -0.14 -0.55 8.53 7.90 2yrqA1 ASN 100 HA 0.06 0.09 0.45 -0.75 4.76 4.61 2yrqA1 ASN 100 HB2 0.10 -0.05 0.05 -0.04 2.88 2.94 2yrqA1 ASN 100 HB3 0.13 0.05 0.00 -0.04 2.79 2.93 2yrqA1 ASN 100 HD21 0.06 -0.00 0.04 -0.04 7.03 7.09 2yrqA1 ASN 100 HD22 0.05 0.00 0.02 -0.04 7.74 7.78 2yrqA1 ALA 101 H -0.00 -0.08 -0.20 -0.55 8.40 7.57 2yrqA1 ALA 101 HA -0.17 0.13 0.57 -0.75 4.34 4.12 2yrqA1 ALA 101 HB3 -0.29 -0.00 0.00 -0.04 1.41 1.08 2yrqA1 PRO 102 HA 0.01 0.05 0.43 -0.51 4.44 4.42 2yrqA1 PRO 102 HB2 0.08 0.09 -0.02 -0.04 2.28 2.40 2yrqA1 PRO 102 HB3 -0.02 0.02 0.06 -0.04 2.02 2.04 2yrqA1 PRO 102 HG2 -0.07 0.02 0.09 -0.04 2.03 2.03 2yrqA1 PRO 102 HG3 -0.20 -0.04 0.05 -0.04 2.03 1.80 2yrqA1 PRO 102 HD2 -0.33 0.04 0.20 -0.04 3.68 3.55 2yrqA1 PRO 102 HD3 -0.10 0.17 0.20 -0.04 3.65 3.88 2yrqA1 LYS 103 H 0.01 0.08 0.16 -0.55 8.42 8.12 2yrqA1 LYS 103 HA -0.06 0.02 0.41 -0.75 4.32 3.94 2yrqA1 LYS 103 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.83 2yrqA1 LYS 103 HB3 -0.08 0.05 -0.02 -0.04 1.79 1.70 2yrqA1 LYS 103 HG2 -0.04 0.08 0.09 -0.04 1.46 1.56 2yrqA1 LYS 103 HG3 -0.05 -0.03 0.02 -0.04 1.46 1.36 2yrqA1 LYS 103 HD2 -0.10 -0.03 -0.00 -0.04 1.69 1.52 2yrqA1 LYS 103 HD3 -0.10 -0.00 0.03 -0.04 1.68 1.56 2yrqA1 LYS 103 HE2 -0.08 0.22 -0.11 -0.04 2.99 2.99 2yrqA1 LYS 103 HE3 -0.06 0.00 -0.06 -0.04 2.99 2.83 2yrqA1 ARG 104 H -0.16 0.07 0.15 -0.55 8.46 7.98 2yrqA1 ARG 104 HA -0.48 0.14 0.66 -0.75 4.34 3.90 2yrqA1 ARG 104 HB2 -0.25 -0.06 0.11 -0.04 1.90 1.66 2yrqA1 ARG 104 HB3 -0.36 0.08 0.01 -0.04 1.80 1.49 2yrqA1 ARG 104 HG2 -1.27 0.01 -0.00 -0.04 1.67 0.37 2yrqA1 ARG 104 HG3 -0.32 0.05 0.00 -0.04 1.67 1.36 2yrqA1 ARG 104 HD2 -0.20 -0.02 -0.01 -0.04 3.22 2.95 2yrqA1 ARG 104 HD3 -0.20 -0.02 -0.01 -0.04 3.22 2.95 2yrqA1 PRO 105 HA -0.14 0.06 0.38 -0.51 4.44 4.23 2yrqA1 PRO 105 HB2 -0.06 0.11 0.01 -0.04 2.28 2.29 2yrqA1 PRO 105 HB3 -0.04 -0.00 0.05 -0.04 2.02 1.98 2yrqA1 PRO 105 HG2 -0.11 0.03 -0.01 -0.04 2.03 1.90 2yrqA1 PRO 105 HG3 -0.02 0.02 -0.11 -0.04 2.03 1.88 2yrqA1 PRO 105 HD2 -0.42 0.05 0.21 -0.04 3.68 3.48 2yrqA1 PRO 105 HD3 -0.11 0.20 0.21 -0.04 3.65 3.91 2yrqA1 PRO 106 HA -0.43 0.06 0.42 -0.51 4.44 3.99 2yrqA1 PRO 106 HB2 0.09 -0.00 -0.03 -0.04 2.28 2.30 2yrqA1 PRO 106 HB3 -0.68 0.04 0.08 -0.04 2.02 1.42 2yrqA1 PRO 106 HG2 -0.00 0.01 -0.00 -0.04 2.03 2.00 2yrqA1 PRO 106 HG3 -0.01 0.05 0.03 -0.04 2.03 2.06 2yrqA1 PRO 106 HD2 -0.08 0.08 0.19 -0.04 3.68 3.83 2yrqA1 PRO 106 HD3 -0.18 0.16 0.16 -0.04 3.65 3.75 2yrqA1 SER 107 H -0.01 0.04 0.20 -0.55 8.46 8.14 2yrqA1 SER 107 HA 0.04 0.33 0.94 -0.75 4.49 5.04 2yrqA1 SER 107 HB2 0.07 -0.10 0.08 -0.04 3.95 3.96 2yrqA1 SER 107 HB3 0.09 -0.05 0.17 -0.04 3.93 4.11 2yrqA1 ALA 108 H 0.15 0.24 0.16 -0.55 8.40 8.40 2yrqA1 ALA 108 HA 0.22 0.24 0.39 -0.75 4.34 4.43 2yrqA1 ALA 108 HB3 0.51 0.01 -0.09 -0.04 1.41 1.80 2yrqA1 PHE 109 H 0.08 0.13 -0.20 -0.55 8.34 7.80 2yrqA1 PHE 109 HA -2.99 0.09 0.39 -0.75 4.62 1.36 2yrqA1 PHE 109 HB2 -0.56 0.08 0.06 -0.04 3.15 2.69 2yrqA1 PHE 109 HB3 -0.25 -0.04 0.05 -0.04 3.06 2.78 2yrqA1 PHE 109 HD2 -0.69 -0.02 0.02 -0.04 7.28 6.55 2yrqA1 PHE 109 HE2 0.01 0.07 -0.10 -0.04 7.38 7.32 2yrqA1 PHE 109 HZ -0.01 0.00 -0.14 -0.04 7.32 7.13 2yrqA1 PHE 110 H -0.12 0.08 -0.25 -0.55 8.34 7.49 2yrqA1 PHE 110 HA -0.65 0.07 0.45 -0.75 4.62 3.73 2yrqA1 PHE 110 HB2 -0.24 -0.02 0.16 -0.04 3.15 3.01 2yrqA1 PHE 110 HB3 -0.18 0.04 0.17 -0.04 3.06 3.05 2yrqA1 PHE 110 HD2 -0.19 0.01 -0.09 -0.04 7.28 6.98 2yrqA1 PHE 110 HE2 -0.11 0.02 -0.02 -0.04 7.38 7.23 2yrqA1 PHE 110 HZ -0.10 0.02 -0.01 -0.04 7.32 7.19 2yrqA1 LEU 111 H -0.10 0.66 -0.11 -0.55 8.37 8.28 2yrqA1 LEU 111 HA -0.02 0.05 0.42 -0.75 4.35 4.05 2yrqA1 LEU 111 HB2 0.13 0.10 0.15 -0.04 1.64 1.99 2yrqA1 LEU 111 HB3 0.30 -0.03 -0.01 -0.04 1.64 1.87 2yrqA1 LEU 111 HG 0.12 -0.00 -0.16 -0.04 1.64 1.56 2yrqA1 LEU 111 HD13 0.16 0.03 -0.05 -0.04 0.93 1.03 2yrqA1 LEU 111 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 2yrqA1 PHE 112 H -0.61 0.53 -0.17 -0.55 8.34 7.53 2yrqA1 PHE 112 HA -0.60 0.09 0.53 -0.75 4.62 3.89 2yrqA1 PHE 112 HB2 -1.49 -0.00 0.06 -0.04 3.15 1.68 2yrqA1 PHE 112 HB3 -1.96 0.08 0.20 -0.04 3.06 1.34 2yrqA1 PHE 112 HD2 -0.56 0.02 0.00 -0.04 7.28 6.70 2yrqA1 PHE 112 HE2 -0.38 0.01 -0.05 -0.04 7.38 6.92 2yrqA1 PHE 112 HZ -0.10 -0.01 -0.10 -0.04 7.32 7.06 2yrqA1 CYS 113 H -0.60 0.70 0.11 -0.55 8.50 8.16 2yrqA1 CYS 113 HA -0.71 0.02 0.41 -0.75 4.58 3.54 2yrqA1 CYS 113 HB2 -0.36 -0.04 0.11 -0.04 2.97 2.64 2yrqA1 CYS 113 HB3 -0.66 0.10 0.15 -0.04 2.97 2.53 2yrqA1 SER 114 H -0.55 0.37 -0.50 -0.55 8.46 7.23 2yrqA1 SER 114 HA -0.40 0.03 0.54 -0.75 4.49 3.91 2yrqA1 SER 114 HB2 -0.90 -0.02 0.13 -0.04 3.95 3.12 2yrqA1 SER 114 HB3 -0.35 0.08 0.19 -0.04 3.93 3.80 2yrqA1 GLU 115 H -0.19 0.37 -0.23 -0.55 8.60 8.00 2yrqA1 GLU 115 HA -0.04 0.07 0.54 -0.75 4.29 4.11 2yrqA1 GLU 115 HB2 0.10 0.24 0.23 -0.04 2.09 2.62 2yrqA1 GLU 115 HB3 0.24 0.00 0.07 -0.04 1.99 2.27 2yrqA1 GLU 115 HG2 0.14 -0.04 0.04 -0.04 2.34 2.44 2yrqA1 GLU 115 HG3 0.02 -0.03 0.14 -0.04 2.34 2.44 2yrqA1 TYR 116 H -0.13 0.26 -0.42 -0.55 8.29 7.44 2yrqA1 TYR 116 HA -0.17 0.13 0.76 -0.75 4.56 4.52 2yrqA1 TYR 116 HB2 -0.73 0.09 0.09 -0.04 3.06 2.47 2yrqA1 TYR 116 HB3 -0.32 -0.09 0.01 -0.04 2.98 2.54 2yrqA1 TYR 116 HD2 -0.22 -0.02 -0.11 -0.04 7.15 6.76 2yrqA1 TYR 116 HE2 0.27 -0.01 -0.03 -0.04 6.85 7.03 2yrqA1 ARG 117 H -0.16 0.33 -0.20 -0.55 8.46 7.88 2yrqA1 ARG 117 HA -0.09 -0.03 0.39 -0.75 4.34 3.86 2yrqA1 ARG 117 HB2 -0.20 0.28 0.31 -0.04 1.90 2.25 2yrqA1 ARG 117 HB3 -0.12 0.05 0.08 -0.04 1.80 1.77 2yrqA1 ARG 117 HG2 -0.08 -0.09 -0.03 -0.04 1.67 1.43 2yrqA1 ARG 117 HG3 -0.12 -0.03 0.01 -0.04 1.67 1.48 2yrqA1 ARG 117 HD2 -0.11 -0.03 0.01 -0.04 3.22 3.05 2yrqA1 ARG 117 HD3 -0.21 0.04 0.01 -0.04 3.22 3.02 2yrqA1 PRO 118 HA -0.05 0.04 0.35 -0.51 4.44 4.27 2yrqA1 PRO 118 HB2 -0.05 0.03 -0.01 -0.04 2.28 2.20 2yrqA1 PRO 118 HB3 -0.05 -0.00 0.06 -0.04 2.02 1.99 2yrqA1 PRO 118 HG2 -0.07 0.16 -0.16 -0.04 2.03 1.92 2yrqA1 PRO 118 HG3 -0.06 0.06 0.04 -0.04 2.03 2.02 2yrqA1 PRO 118 HD2 -0.10 -0.12 -0.63 -0.04 3.68 2.78 2yrqA1 PRO 118 HD3 -0.10 0.22 0.13 -0.04 3.65 3.85 2yrqA1 LYS 119 H -0.08 0.27 -0.97 -0.55 8.42 7.09 2yrqA1 LYS 119 HA -0.06 0.14 0.74 -0.75 4.32 4.39 2yrqA1 LYS 119 HB2 -0.18 0.10 0.23 -0.04 1.87 1.98 2yrqA1 LYS 119 HB3 -0.14 -0.05 -0.00 -0.04 1.79 1.56 2yrqA1 LYS 119 HG2 -0.13 -0.05 0.02 -0.04 1.46 1.26 2yrqA1 LYS 119 HG3 -0.13 0.02 -0.08 -0.04 1.46 1.24 2yrqA1 LYS 119 HD2 -0.54 -0.02 0.10 -0.04 1.69 1.18 2yrqA1 LYS 119 HD3 -0.34 -0.08 0.02 -0.04 1.68 1.23 2yrqA1 LYS 119 HE2 -0.12 0.08 0.07 -0.04 2.99 2.98 2yrqA1 LYS 119 HE3 -0.22 -0.05 -0.01 -0.04 2.99 2.67 2yrqA1 ILE 120 H -0.03 0.72 0.18 -0.55 8.25 8.57 2yrqA1 ILE 120 HA 0.11 0.07 0.54 -0.75 4.18 4.14 2yrqA1 ILE 120 HB 0.03 -0.03 0.02 -0.04 1.89 1.87 2yrqA1 ILE 120 HG12 -0.02 0.27 0.14 -0.04 1.49 1.84 2yrqA1 ILE 120 HG13 -0.01 0.02 -0.05 -0.04 1.21 1.14 2yrqA1 ILE 120 HG23 0.05 -0.01 -0.00 -0.04 0.93 0.92 2yrqA1 ILE 120 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.74 2yrqA1 LYS 121 H -0.01 0.54 -0.01 -0.55 8.42 8.39 2yrqA1 LYS 121 HA 0.03 0.06 0.30 -0.75 4.32 3.94 2yrqA1 LYS 121 HB2 -0.02 -0.04 0.06 -0.04 1.87 1.83 2yrqA1 LYS 121 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.78 2yrqA1 LYS 121 HG2 -0.01 0.03 -0.33 -0.04 1.46 1.10 2yrqA1 LYS 121 HG3 -0.00 0.01 -0.08 -0.04 1.46 1.34 2yrqA1 LYS 121 HD2 -0.02 -0.05 -0.07 -0.04 1.69 1.51 2yrqA1 LYS 121 HD3 -0.03 -0.04 -0.09 -0.04 1.68 1.47 2yrqA1 LYS 121 HE2 -0.03 -0.04 -0.08 -0.04 2.99 2.81 2yrqA1 LYS 121 HE3 -0.03 0.03 -0.10 -0.04 2.99 2.85 2yrqA1 GLY 122 H -0.01 0.15 -0.58 -0.55 8.43 7.45 2yrqA1 GLY 122 HA2 -0.01 0.05 0.32 -0.51 4.01 3.86 2yrqA1 GLY 122 HA3 -0.02 0.06 0.18 -0.51 4.01 3.72 2yrqA1 GLU 123 H 0.01 0.22 -0.32 -0.55 8.60 7.97 2yrqA1 GLU 123 HA -0.09 0.02 0.45 -0.75 4.29 3.92 2yrqA1 GLU 123 HB2 0.08 0.05 0.19 -0.04 2.09 2.37 2yrqA1 GLU 123 HB3 -0.21 -0.07 0.00 -0.04 1.99 1.67 2yrqA1 GLU 123 HG2 -0.03 0.01 0.03 -0.04 2.34 2.31 2yrqA1 GLU 123 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.30 2yrqA1 HIS 124 H 0.11 0.64 -0.29 -0.55 8.41 8.33 2yrqA1 HIS 124 HA -0.00 0.15 0.93 -0.75 4.63 4.95 2yrqA1 HIS 124 HB2 -0.00 0.04 0.11 -0.04 3.26 3.37 2yrqA1 HIS 124 HB3 0.00 -0.16 0.04 -0.04 3.20 3.04 2yrqA1 HIS 124 HD2 -0.00 0.08 0.00 -0.04 6.97 7.00 2yrqA1 HIS 124 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.66 2yrqA1 PRO 125 HA 0.02 0.18 0.43 -0.51 4.44 4.56 2yrqA1 PRO 125 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.20 2yrqA1 PRO 125 HB3 -0.00 0.07 0.07 -0.04 2.02 2.12 2yrqA1 PRO 125 HG2 0.00 -0.10 0.11 -0.04 2.03 2.01 2yrqA1 PRO 125 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 2yrqA1 PRO 125 HD2 -0.02 0.03 0.24 -0.04 3.68 3.88 2yrqA1 PRO 125 HD3 -0.04 0.35 -0.19 -0.04 3.65 3.73 2yrqA1 GLY 126 H 0.04 0.10 -0.05 -0.55 8.43 7.97 2yrqA1 GLY 126 HA2 0.02 0.02 0.36 -0.51 4.01 3.90 2yrqA1 GLY 126 HA3 0.03 -0.05 0.28 -0.51 4.01 3.76 2yrqA1 LEU 127 H 0.06 0.03 -0.45 -0.55 8.37 7.45 2yrqA1 LEU 127 HA 0.01 -0.03 0.31 -0.75 4.35 3.89 2yrqA1 LEU 127 HB2 0.04 0.32 -0.01 -0.04 1.64 1.94 2yrqA1 LEU 127 HB3 0.00 -0.22 0.09 -0.04 1.64 1.47 2yrqA1 LEU 127 HG 0.01 -0.02 -0.03 -0.04 1.64 1.56 2yrqA1 LEU 127 HD13 -0.09 0.03 -0.06 -0.04 0.93 0.77 2yrqA1 LEU 127 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.77 2yrqA1 SER 128 H 0.00 -0.03 0.22 -0.55 8.46 8.10 2yrqA1 SER 128 HA 0.00 0.33 0.77 -0.75 4.49 4.83 2yrqA1 SER 128 HB2 0.00 -0.15 0.08 -0.04 3.95 3.85 2yrqA1 SER 128 HB3 -0.00 -0.07 0.12 -0.04 3.93 3.95 2yrqA1 ILE 129 H -0.01 0.27 0.14 -0.55 8.25 8.10 2yrqA1 ILE 129 HA -0.03 0.09 0.33 -0.75 4.18 3.82 2yrqA1 ILE 129 HB -0.01 -0.05 0.10 -0.04 1.89 1.89 2yrqA1 ILE 129 HG12 -0.02 0.05 0.06 -0.04 1.49 1.54 2yrqA1 ILE 129 HG13 -0.01 -0.01 0.14 -0.04 1.21 1.28 2yrqA1 ILE 129 HG23 -0.02 0.02 -0.07 -0.04 0.93 0.81 2yrqA1 ILE 129 HD13 -0.01 0.02 0.04 -0.04 0.88 0.89 2yrqA1 GLY 130 H -0.00 0.03 -0.43 -0.55 8.43 7.48 2yrqA1 GLY 130 HA2 -0.00 0.11 0.43 -0.51 4.01 4.04 2yrqA1 GLY 130 HA3 0.00 0.03 0.30 -0.51 4.01 3.83 2yrqA1 ASP 131 H -0.00 0.05 0.03 -0.55 8.40 7.94 2yrqA1 ASP 131 HA 0.00 0.06 0.40 -0.75 4.63 4.34 2yrqA1 ASP 131 HB2 -0.00 -0.22 0.26 -0.04 2.71 2.70 2yrqA1 ASP 131 HB3 -0.00 0.07 0.01 -0.04 2.70 2.73 2yrqA1 VAL 132 H -0.01 0.41 -0.02 -0.55 8.24 8.07 2yrqA1 VAL 132 HA -0.02 0.01 0.28 -0.75 4.13 3.64 2yrqA1 VAL 132 HB -0.03 0.07 -0.07 -0.04 2.12 2.04 2yrqA1 VAL 132 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.77 2yrqA1 VAL 132 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.74 2yrqA1 ALA 133 H -0.02 0.42 -0.39 -0.55 8.40 7.85 2yrqA1 ALA 133 HA -0.06 0.00 0.50 -0.75 4.34 4.03 2yrqA1 ALA 133 HB3 -0.04 0.07 0.13 -0.04 1.41 1.54 2yrqA1 LYS 134 H 0.01 0.57 0.11 -0.55 8.42 8.56 2yrqA1 LYS 134 HA 0.06 -0.02 0.42 -0.75 4.32 4.03 2yrqA1 LYS 134 HB2 0.02 0.06 0.18 -0.04 1.87 2.08 2yrqA1 LYS 134 HB3 0.03 -0.05 0.10 -0.04 1.79 1.82 2yrqA1 LYS 134 HG2 0.02 0.10 0.12 -0.04 1.46 1.66 2yrqA1 LYS 134 HG3 0.02 -0.09 -0.06 -0.04 1.46 1.29 2yrqA1 LYS 134 HD2 0.02 -0.02 0.02 -0.04 1.69 1.68 2yrqA1 LYS 134 HD3 0.04 -0.02 0.06 -0.04 1.68 1.73 2yrqA1 LYS 134 HE2 0.04 0.00 0.00 -0.04 2.99 2.99 2yrqA1 LYS 134 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 2yrqA1 LYS 135 H 0.02 0.51 -0.66 -0.55 8.42 7.73 2yrqA1 LYS 135 HA 0.03 0.05 0.56 -0.75 4.32 4.21 2yrqA1 LYS 135 HB2 -0.01 -0.04 -0.03 -0.04 1.87 1.75 2yrqA1 LYS 135 HB3 0.00 0.22 0.08 -0.04 1.79 2.04 2yrqA1 LYS 135 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.34 2yrqA1 LYS 135 HG3 0.00 -0.03 0.08 -0.04 1.46 1.46 2yrqA1 LYS 135 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.52 2yrqA1 LYS 135 HD3 -0.10 0.01 -0.04 -0.04 1.68 1.51 2yrqA1 LYS 135 HE2 -0.10 0.00 -0.02 -0.04 2.99 2.83 2yrqA1 LYS 135 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 2yrqA1 LEU 136 H 0.06 0.51 -0.02 -0.55 8.37 8.38 2yrqA1 LEU 136 HA 0.21 0.02 0.57 -0.75 4.35 4.39 2yrqA1 LEU 136 HB2 0.07 0.17 0.20 -0.04 1.64 2.04 2yrqA1 LEU 136 HB3 0.22 -0.11 0.13 -0.04 1.64 1.84 2yrqA1 LEU 136 HG 0.00 0.14 0.10 -0.04 1.64 1.83 2yrqA1 LEU 136 HD13 -0.17 0.02 0.07 -0.04 0.93 0.81 2yrqA1 LEU 136 HD23 -0.09 -0.02 -0.01 -0.04 0.89 0.72 2yrqA1 GLY 137 H 0.15 0.34 -0.38 -0.55 8.43 7.99 2yrqA1 GLY 137 HA2 0.18 0.01 0.35 -0.51 4.01 4.05 2yrqA1 GLY 137 HA3 0.10 0.11 0.27 -0.51 4.01 3.99 2yrqA1 GLU 138 H 0.08 0.25 -0.40 -0.55 8.60 7.98 2yrqA1 GLU 138 HA -0.00 0.14 0.68 -0.75 4.29 4.35 2yrqA1 GLU 138 HB2 0.01 -0.01 -0.01 -0.04 2.09 2.05 2yrqA1 GLU 138 HB3 0.01 0.02 0.04 -0.04 1.99 2.02 2yrqA1 GLU 138 HG2 0.06 0.01 0.14 -0.04 2.34 2.52 2yrqA1 GLU 138 HG3 0.03 -0.03 0.03 -0.04 2.34 2.32 2yrqA1 MET 139 H 0.13 0.23 -0.07 -0.55 8.47 8.22 2yrqA1 MET 139 HA 0.08 0.03 0.36 -0.75 4.52 4.24 2yrqA1 MET 139 HB2 0.38 0.05 0.21 -0.04 2.15 2.75 2yrqA1 MET 139 HB3 0.39 -0.02 0.01 -0.04 2.03 2.36 2yrqA1 MET 139 HG2 0.16 -0.03 0.05 -0.04 2.63 2.77 2yrqA1 MET 139 HG3 0.13 0.16 0.14 -0.04 2.56 2.95 2yrqA1 MET 139 HE3 0.31 -0.01 -0.03 -0.04 2.10 2.34 2yrqA1 TRP 140 H 0.28 0.51 -0.27 -0.55 7.97 7.94 2yrqA1 TRP 140 HA -0.58 0.01 0.39 -0.75 4.62 3.68 2yrqA1 TRP 140 HB2 0.08 0.05 0.09 -0.04 3.23 3.40 2yrqA1 TRP 140 HB3 -0.46 0.08 0.02 -0.04 3.23 2.83 2yrqA1 TRP 140 HD1 -0.44 0.06 -0.08 -0.04 7.22 6.72 2yrqA1 TRP 140 HE1 -0.00 -0.06 -0.06 -0.04 10.20 10.04 2yrqA1 TRP 140 HE3 -2.31 0.01 -0.06 -0.04 7.59 5.20 2yrqA1 TRP 140 HZ2 0.00 -0.10 -0.24 -0.04 7.44 7.06 2yrqA1 TRP 140 HZ3 -1.06 0.02 -0.06 -0.04 7.13 5.98 2yrqA1 TRP 140 HH2 -0.26 -0.01 -0.10 -0.04 7.19 6.78 2yrqA1 ASN 141 H -0.03 0.19 -0.23 -0.55 8.53 7.92 2yrqA1 ASN 141 HA -0.21 -0.00 0.33 -0.75 4.76 4.12 2yrqA1 ASN 141 HB2 -0.07 0.08 0.22 -0.04 2.88 3.08 2yrqA1 ASN 141 HB3 -0.09 -0.02 -0.01 -0.04 2.79 2.62 2yrqA1 ASN 141 HD21 -0.07 0.14 0.20 -0.04 7.03 7.26 2yrqA1 ASN 141 HD22 -0.09 -0.08 0.06 -0.04 7.74 7.59 2yrqA1 ASN 142 H -0.10 0.40 -0.37 -0.55 8.53 7.91 2yrqA1 ASN 142 HA -0.11 0.01 0.46 -0.75 4.76 4.37 2yrqA1 ASN 142 HB2 -0.05 0.10 0.11 -0.04 2.88 2.99 2yrqA1 ASN 142 HB3 -0.06 -0.09 -0.03 -0.04 2.79 2.57 2yrqA1 ASN 142 HD21 -0.02 0.40 -0.05 -0.04 7.03 7.32 2yrqA1 ASN 142 HD22 -0.02 -0.09 -0.05 -0.04 7.74 7.54 2yrqA1 THR 143 H -0.27 0.38 -0.11 -0.55 8.28 7.72 2yrqA1 THR 143 HA -0.23 -0.15 0.36 -0.75 4.39 3.62 2yrqA1 THR 143 HB -1.04 0.21 0.10 -0.04 4.32 3.55 2yrqA1 THR 143 HG23 -0.59 -0.01 -0.11 -0.04 1.22 0.48 2yrqA1 ALA 144 H -0.18 0.00 0.19 -0.55 8.40 7.87 2yrqA1 ALA 144 HA -0.17 0.23 0.61 -0.75 4.34 4.25 2yrqA1 ALA 144 HB3 -0.09 -0.02 0.15 -0.04 1.41 1.41 2yrqA1 ALA 145 H -0.14 0.23 0.19 -0.55 8.40 8.12 2yrqA1 ALA 145 HA -0.19 0.14 0.33 -0.75 4.34 3.86 2yrqA1 ALA 145 HB3 -0.08 0.03 0.09 -0.04 1.41 1.41 2yrqA1 ASP 146 H -0.07 0.11 -0.16 -0.55 8.40 7.73 2yrqA1 ASP 146 HA -0.02 0.08 0.36 -0.75 4.63 4.30 2yrqA1 ASP 146 HB2 -0.03 -0.04 0.06 -0.04 2.71 2.66 2yrqA1 ASP 146 HB3 -0.01 0.05 -0.01 -0.04 2.70 2.69 2yrqA1 ASP 147 H -0.07 0.15 -0.33 -0.55 8.40 7.60 2yrqA1 ASP 147 HA 0.05 0.03 0.40 -0.75 4.63 4.36 2yrqA1 ASP 147 HB2 -0.13 0.16 -0.00 -0.04 2.71 2.70 2yrqA1 ASP 147 HB3 0.08 -0.01 0.11 -0.04 2.70 2.84 2yrqA1 LYS 148 H -0.06 0.48 -0.64 -0.55 8.42 7.65 2yrqA1 LYS 148 HA 0.44 0.02 0.62 -0.75 4.32 4.65 2yrqA1 LYS 148 HB2 -0.06 0.21 0.09 -0.04 1.87 2.07 2yrqA1 LYS 148 HB3 0.19 -0.16 0.09 -0.04 1.79 1.87 2yrqA1 LYS 148 HG2 -1.04 -0.08 -0.14 -0.04 1.46 0.16 2yrqA1 LYS 148 HG3 -0.57 0.16 -0.20 -0.04 1.46 0.81 2yrqA1 LYS 148 HD2 -0.32 -0.02 -0.08 -0.04 1.69 1.23 2yrqA1 LYS 148 HD3 -0.38 -0.13 -0.09 -0.04 1.68 1.04 2yrqA1 LYS 148 HE2 -2.15 -0.04 -0.16 -0.04 2.99 0.60 2yrqA1 LYS 148 HE3 -0.74 0.12 -0.39 -0.04 2.99 1.94 2yrqA1 GLN 149 H 0.05 0.57 -0.40 -0.55 8.47 8.15 2yrqA1 GLN 149 HA 0.04 0.01 0.41 -0.75 4.36 4.07 2yrqA1 GLN 149 HB2 0.01 -0.06 0.18 -0.04 2.15 2.24 2yrqA1 GLN 149 HB3 0.02 0.21 0.24 -0.04 2.02 2.45 2yrqA1 GLN 149 HG2 0.00 -0.00 -0.24 -0.04 2.40 2.12 2yrqA1 GLN 149 HG3 0.01 -0.07 -0.08 -0.04 2.39 2.22 2yrqA1 GLN 149 HE21 0.01 -0.01 0.03 -0.04 6.97 6.95 2yrqA1 GLN 149 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2yrqA1 PRO 150 HA -0.01 0.07 0.45 -0.51 4.44 4.44 2yrqA1 PRO 150 HB2 -0.20 0.05 -0.05 -0.04 2.28 2.04 2yrqA1 PRO 150 HB3 -0.08 0.04 0.08 -0.04 2.02 2.03 2yrqA1 PRO 150 HG2 -0.39 0.03 0.09 -0.04 2.03 1.72 2yrqA1 PRO 150 HG3 -0.13 0.07 0.07 -0.04 2.03 2.01 2yrqA1 PRO 150 HD2 0.04 0.19 -0.15 -0.04 3.68 3.72 2yrqA1 PRO 150 HD3 -0.01 0.14 0.13 -0.04 3.65 3.87 2yrqA1 TYR 151 H 0.01 0.25 -0.19 -0.55 8.29 7.82 2yrqA1 TYR 151 HA 0.13 0.06 0.33 -0.75 4.56 4.33 2yrqA1 TYR 151 HB2 0.40 0.05 0.08 -0.04 3.06 3.55 2yrqA1 TYR 151 HB3 0.28 -0.09 0.13 -0.04 2.98 3.26 2yrqA1 TYR 151 HD2 0.27 0.05 0.01 -0.04 7.15 7.44 2yrqA1 TYR 151 HE2 0.27 0.06 -0.07 -0.04 6.85 7.07 2yrqA1 GLU 152 H 0.20 0.36 -0.66 -0.55 8.60 7.96 2yrqA1 GLU 152 HA 0.17 -0.02 0.75 -0.75 4.29 4.44 2yrqA1 GLU 152 HB2 0.12 0.25 0.24 -0.04 2.09 2.66 2yrqA1 GLU 152 HB3 0.10 -0.04 0.02 -0.04 1.99 2.02 2yrqA1 GLU 152 HG2 0.26 -0.09 -0.01 -0.04 2.34 2.46 2yrqA1 GLU 152 HG3 0.12 0.03 0.01 -0.04 2.34 2.45 2yrqA1 LYS 153 H 0.08 0.66 0.20 -0.55 8.42 8.80 2yrqA1 LYS 153 HA 0.05 0.00 0.38 -0.75 4.32 3.99 2yrqA1 LYS 153 HB2 0.03 -0.04 0.20 -0.04 1.87 2.02 2yrqA1 LYS 153 HB3 0.03 -0.03 0.05 -0.04 1.79 1.80 2yrqA1 LYS 153 HG2 0.04 0.09 0.25 -0.04 1.46 1.80 2yrqA1 LYS 153 HG3 0.02 -0.07 -0.00 -0.04 1.46 1.37 2yrqA1 LYS 153 HD2 0.02 -0.02 0.04 -0.04 1.69 1.69 2yrqA1 LYS 153 HD3 0.03 -0.02 0.06 -0.04 1.68 1.71 2yrqA1 LYS 153 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 2yrqA1 LYS 153 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 2yrqA1 LYS 154 H 0.05 0.48 -0.20 -0.55 8.42 8.20 2yrqA1 LYS 154 HA 0.04 0.00 0.37 -0.75 4.32 3.97 2yrqA1 LYS 154 HB2 0.04 0.12 0.10 -0.04 1.87 2.09 2yrqA1 LYS 154 HB3 0.07 -0.01 0.00 -0.04 1.79 1.81 2yrqA1 LYS 154 HG2 0.03 -0.03 0.03 -0.04 1.46 1.44 2yrqA1 LYS 154 HG3 0.03 -0.00 -0.03 -0.04 1.46 1.42 2yrqA1 LYS 154 HD2 0.06 0.03 -0.24 -0.04 1.69 1.50 2yrqA1 LYS 154 HD3 0.04 -0.06 -0.15 -0.04 1.68 1.46 2yrqA1 LYS 154 HE2 0.04 0.01 -0.05 -0.04 2.99 2.95 2yrqA1 LYS 154 HE3 0.04 0.00 -0.07 -0.04 2.99 2.93 2yrqA1 ALA 155 H 0.09 0.24 -0.27 -0.55 8.40 7.91 2yrqA1 ALA 155 HA 0.05 -0.01 0.34 -0.75 4.34 3.96 2yrqA1 ALA 155 HB3 0.08 0.03 0.15 -0.04 1.41 1.63 2yrqA1 ALA 156 H 0.06 0.59 -0.24 -0.55 8.40 8.26 2yrqA1 ALA 156 HA 0.04 -0.05 0.35 -0.75 4.34 3.93 2yrqA1 ALA 156 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 2yrqA1 LYS 157 H 0.03 0.44 -0.14 -0.55 8.42 8.20 2yrqA1 LYS 157 HA 0.03 -0.03 0.40 -0.75 4.32 3.96 2yrqA1 LYS 157 HB2 0.03 0.24 0.22 -0.04 1.87 2.31 2yrqA1 LYS 157 HB3 0.02 -0.07 0.02 -0.04 1.79 1.73 2yrqA1 LYS 157 HG2 0.02 -0.05 0.07 -0.04 1.46 1.46 2yrqA1 LYS 157 HG3 0.03 0.10 0.10 -0.04 1.46 1.65 2yrqA1 LYS 157 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 2yrqA1 LYS 157 HD3 0.02 -0.03 0.02 -0.04 1.68 1.65 2yrqA1 LYS 157 HE2 0.01 -0.03 -0.00 -0.04 2.99 2.94 2yrqA1 LYS 157 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 2yrqA1 LEU 158 H 0.03 0.38 -0.09 -0.55 8.37 8.14 2yrqA1 LEU 158 HA 0.02 -0.04 0.41 -0.75 4.35 3.99 2yrqA1 LEU 158 HB2 0.02 0.24 0.22 -0.04 1.64 2.08 2yrqA1 LEU 158 HB3 0.01 -0.06 0.04 -0.04 1.64 1.58 2yrqA1 LEU 158 HG 0.03 0.03 0.03 -0.04 1.64 1.69 2yrqA1 LEU 158 HD13 0.02 0.00 -0.02 -0.04 0.93 0.90 2yrqA1 LEU 158 HD23 0.02 -0.02 0.02 -0.04 0.89 0.87 2yrqA1 LYS 159 H 0.03 0.59 -0.08 -0.55 8.42 8.40 2yrqA1 LYS 159 HA 0.06 -0.03 0.37 -0.75 4.32 3.96 2yrqA1 LYS 159 HB2 0.03 0.01 0.12 -0.04 1.87 1.99 2yrqA1 LYS 159 HB3 0.05 0.16 0.15 -0.04 1.79 2.11 2yrqA1 LYS 159 HG2 0.09 -0.04 -0.08 -0.04 1.46 1.39 2yrqA1 LYS 159 HG3 0.08 -0.04 0.07 -0.04 1.46 1.53 2yrqA1 LYS 159 HD2 0.04 0.01 0.02 -0.04 1.69 1.72 2yrqA1 LYS 159 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.67 2yrqA1 LYS 159 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2yrqA1 LYS 159 HE3 0.00 0.04 -0.02 -0.04 2.99 2.97 2yrqA1 GLU 160 H 0.05 0.47 -0.30 -0.55 8.60 8.27 2yrqA1 GLU 160 HA 0.04 -0.05 0.36 -0.75 4.29 3.89 2yrqA1 GLU 160 HB2 0.03 0.27 0.23 -0.04 2.09 2.57 2yrqA1 GLU 160 HB3 0.02 -0.08 0.03 -0.04 1.99 1.92 2yrqA1 GLU 160 HG2 0.03 0.05 0.11 -0.04 2.34 2.49 2yrqA1 GLU 160 HG3 0.02 -0.02 0.10 -0.04 2.34 2.40 2yrqA1 LYS 161 H 0.04 0.42 -0.04 -0.55 8.42 8.29 2yrqA1 LYS 161 HA 0.02 -0.03 0.40 -0.75 4.32 3.95 2yrqA1 LYS 161 HB2 0.05 0.18 0.18 -0.04 1.87 2.24 2yrqA1 LYS 161 HB3 0.03 -0.05 0.05 -0.04 1.79 1.78 2yrqA1 LYS 161 HG2 0.02 0.04 0.14 -0.04 1.46 1.63 2yrqA1 LYS 161 HG3 0.02 -0.03 0.08 -0.04 1.46 1.48 2yrqA1 LYS 161 HD2 0.01 -0.01 0.05 -0.04 1.69 1.70 2yrqA1 LYS 161 HD3 0.02 -0.02 0.06 -0.04 1.68 1.69 2yrqA1 LYS 161 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2yrqA1 LYS 161 HE3 0.02 0.02 0.01 -0.04 2.99 3.00 2yrqA1 TYR 162 H 0.14 0.41 -0.19 -0.55 8.29 8.10 2yrqA1 TYR 162 HA -0.02 0.02 0.54 -0.75 4.56 4.35 2yrqA1 TYR 162 HB2 -0.03 0.02 0.15 -0.04 3.06 3.17 2yrqA1 TYR 162 HB3 -0.02 0.15 0.27 -0.04 2.98 3.34 2yrqA1 TYR 162 HD2 -0.03 0.08 -0.09 -0.04 7.15 7.06 2yrqA1 TYR 162 HE2 -0.06 0.16 -0.09 -0.04 6.85 6.82 2yrqA1 GLU 163 H 0.13 0.71 0.12 -0.55 8.60 9.01 2yrqA1 GLU 163 HA -0.15 -0.03 0.37 -0.75 4.29 3.72 2yrqA1 GLU 163 HB2 0.03 0.10 0.09 -0.04 2.09 2.27 2yrqA1 GLU 163 HB3 0.01 -0.05 0.06 -0.04 1.99 1.97 2yrqA1 GLU 163 HG2 0.11 -0.04 0.02 -0.04 2.34 2.39 2yrqA1 GLU 163 HG3 0.17 0.11 -0.00 -0.04 2.34 2.57 2yrqA1 LYS 164 H -0.03 0.50 -0.56 -0.55 8.42 7.77 2yrqA1 LYS 164 HA -0.03 0.04 0.56 -0.75 4.32 4.13 2yrqA1 LYS 164 HB2 -0.01 0.17 0.15 -0.04 1.87 2.14 2yrqA1 LYS 164 HB3 -0.01 -0.07 0.01 -0.04 1.79 1.68 2yrqA1 LYS 164 HG2 -0.00 0.06 -0.04 -0.04 1.46 1.44 2yrqA1 LYS 164 HG3 0.00 -0.07 -0.09 -0.04 1.46 1.26 2yrqA1 LYS 164 HD2 -0.00 -0.02 -0.00 -0.04 1.69 1.62 2yrqA1 LYS 164 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.63 2yrqA1 LYS 164 HE2 0.00 -0.02 -0.02 -0.04 2.99 2.91 2yrqA1 LYS 164 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.91 2yrqA1 ASP 165 H -0.08 0.46 0.07 -0.55 8.40 8.30 2yrqA1 ASP 165 HA -0.04 0.04 0.52 -0.75 4.63 4.39 2yrqA1 ASP 165 HB2 -0.09 0.10 0.34 -0.04 2.71 3.02 2yrqA1 ASP 165 HB3 -0.06 -0.05 0.06 -0.04 2.70 2.61 2yrqA1 ILE 166 H -0.36 0.74 0.14 -0.55 8.25 8.22 2yrqA1 ILE 166 HA -0.11 -0.01 0.45 -0.75 4.18 3.76 2yrqA1 ILE 166 HB -0.85 0.05 0.10 -0.04 1.89 1.15 2yrqA1 ILE 166 HG12 -0.04 -0.01 -0.16 -0.04 1.49 1.24 2yrqA1 ILE 166 HG13 -0.07 -0.08 0.10 -0.04 1.21 1.12 2yrqA1 ILE 166 HG23 -0.35 0.04 -0.03 -0.04 0.93 0.56 2yrqA1 ILE 166 HD13 -0.13 0.01 -0.02 -0.04 0.88 0.70 2yrqA1 ALA 167 H -0.11 0.32 -0.58 -0.55 8.40 7.48 2yrqA1 ALA 167 HA -0.02 -0.06 0.31 -0.75 4.34 3.82 2yrqA1 ALA 167 HB3 -0.03 0.12 0.12 -0.04 1.41 1.59 2yrqA1 ALA 168 H -0.01 0.45 -0.83 -0.55 8.40 7.47 2yrqA1 ALA 168 HA -0.01 0.07 0.71 -0.75 4.34 4.36 2yrqA1 ALA 168 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 2yrqA1 TYR 169 H 0.10 0.19 0.15 -0.55 8.29 8.18 2yrqA1 TYR 169 HA -0.02 0.02 0.35 -0.75 4.56 4.16 2yrqA1 TYR 169 HB2 -0.03 0.02 0.17 -0.04 3.06 3.18 2yrqA1 TYR 169 HB3 -0.06 0.03 0.28 -0.04 2.98 3.18 2yrqA1 TYR 169 HD2 -0.01 0.03 -0.08 -0.04 7.15 7.05 2yrqA1 TYR 169 HE2 0.01 -0.05 -0.10 -0.04 6.85 6.68 2yrqA1 ARG 170 H 0.15 0.34 -0.23 -0.55 8.46 8.17 2yrqA1 ARG 170 HA -0.31 0.07 0.51 -0.75 4.34 3.85 2yrqA1 ARG 170 HB2 0.01 -0.03 -0.03 -0.04 1.90 1.81 2yrqA1 ARG 170 HB3 0.18 -0.03 0.02 -0.04 1.80 1.93 2yrqA1 ARG 170 HG2 0.07 0.20 -0.06 -0.04 1.67 1.84 2yrqA1 ARG 170 HG3 0.01 -0.18 -0.00 -0.04 1.67 1.46 2yrqA1 ARG 170 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 2yrqA1 ARG 170 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.18 2yrqA1 ALA 171 H -0.01 0.17 -0.24 -0.55 8.40 7.78 2yrqA1 ALA 171 HA -0.02 0.09 0.35 -0.75 4.34 4.01 2yrqA1 ALA 171 HB3 -0.05 0.02 0.01 -0.04 1.41 1.36 2yrqA1 LYS 172 H -0.01 0.07 -0.19 -0.55 8.42 7.74 2yrqA1 LYS 172 HA -0.01 0.15 0.63 -0.75 4.32 4.34 2yrqA1 LYS 172 HB2 0.01 -0.03 0.12 -0.04 1.87 1.93 2yrqA1 LYS 172 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 2yrqA1 LYS 172 HG2 -0.01 0.03 -0.05 -0.04 1.46 1.39 2yrqA1 LYS 172 HG3 -0.01 0.04 -0.21 -0.04 1.46 1.24 2yrqA1 LYS 172 HD2 0.02 0.01 -0.03 -0.04 1.69 1.65 2yrqA1 LYS 172 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 2yrqA1 LYS 172 HE2 0.01 0.02 -0.02 -0.04 2.99 2.95 2yrqA1 LYS 172 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.94 2yrqA1 GLY 173 H -0.01 0.43 0.07 -0.55 8.43 8.37 2yrqA1 GLY 173 HA2 -0.00 0.17 0.51 -0.51 4.01 4.17 2yrqA1 GLY 173 HA3 -0.00 0.06 0.08 -0.51 4.01 3.64