============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 18 1.000 0.378 25.088 63.443 -99.200 -91.000 TYR 20 0.840 -2.705 30.820 61.751 -99.200 -91.000 PHE 29 1.000 7.489 28.759 67.336 -99.200 -91.000 HIS 30 0.900 -0.041 25.413 69.117 -99.200 -91.000 PHE 39 1.000 1.509 22.776 82.247 -99.200 -91.000 PHE 40 1.000 2.455 30.131 82.868 -99.200 -91.000 HIS 41 0.900 -0.219 23.536 77.018 -99.200 -91.000 PHE 53 1.000 8.952 31.246 72.266 -99.200 -91.000 TYR 64 0.840 2.270 37.565 78.977 -99.200 -91.000 TYR 67 0.840 -6.302 34.101 73.715 -99.200 -91.000 PHE 88 1.000 13.623 29.600 85.595 -99.200 -91.000 HIS 108 0.900 -16.475 11.416 76.793 -99.200 -91.000 TYR 117 0.840 -2.405 23.149 74.227 -99.200 -91.000 PHE 120 1.000 -6.156 12.766 74.224 -99.200 -91.000 HIS 122 0.900 -11.381 1.846 67.874 -99.200 -91.000 TYR 133 0.840 -7.788 13.215 62.838 -99.200 -91.000 HIS 150 0.900 -9.714 16.866 55.546 -99.200 -91.000 PHE 163 1.000 1.337 20.190 70.060 -99.200 -91.000 PHE 165 1.000 -7.397 19.467 68.011 -99.200 -91.000 HIS 179 0.900 -4.529 31.198 66.514 -99.200 -91.000 PHE 181 1.000 1.146 20.806 63.998 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oq0B1 VAL 12 HA -0.01 -0.08 0.23 -0.75 4.13 3.52 2oq0B1 VAL 12 HB -0.00 -0.04 -0.02 -0.04 2.12 2.02 2oq0B1 VAL 12 HG13 0.01 -0.01 0.05 -0.04 0.97 0.98 2oq0B1 VAL 12 HG23 0.05 0.01 0.07 -0.04 0.95 1.04 2oq0B1 LEU 13 H -0.03 0.08 0.08 -0.55 8.37 7.95 2oq0B1 LEU 13 HA -0.09 0.24 0.33 -0.75 4.35 4.08 2oq0B1 LEU 13 HB2 -0.04 -0.00 -0.05 -0.04 1.64 1.51 2oq0B1 LEU 13 HB3 -0.05 -0.06 0.10 -0.04 1.64 1.59 2oq0B1 LEU 13 HG -0.11 0.00 -0.60 -0.04 1.64 0.89 2oq0B1 LEU 13 HD13 -0.04 0.02 -0.33 -0.04 0.93 0.54 2oq0B1 LEU 13 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.70 2oq0B1 GLN 14 H -0.40 0.89 0.35 -0.55 8.47 8.77 2oq0B1 GLN 14 HA -0.22 0.04 0.74 -0.75 4.36 4.17 2oq0B1 GLN 14 HB2 -1.82 -0.02 0.10 -0.04 2.15 0.38 2oq0B1 GLN 14 HB3 -0.42 -0.03 0.04 -0.04 2.02 1.57 2oq0B1 GLN 14 HG2 -0.36 0.13 0.08 -0.04 2.40 2.21 2oq0B1 GLN 14 HG3 -0.28 -0.01 -0.08 -0.04 2.39 1.98 2oq0B1 GLN 14 HE21 -0.02 -0.02 -0.05 -0.04 6.97 6.84 2oq0B1 GLN 14 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 2oq0B1 LYS 15 H -0.12 0.16 0.22 -0.55 8.42 8.13 2oq0B1 LYS 15 HA -0.08 0.04 0.61 -0.75 4.32 4.14 2oq0B1 LYS 15 HB2 -0.05 0.00 0.14 -0.04 1.87 1.92 2oq0B1 LYS 15 HB3 -0.03 0.01 0.02 -0.04 1.79 1.75 2oq0B1 LYS 15 HG2 -0.04 0.01 0.01 -0.04 1.46 1.40 2oq0B1 LYS 15 HG3 -0.06 0.06 -0.09 -0.04 1.46 1.33 2oq0B1 LYS 15 HD2 -0.03 0.01 -0.01 -0.04 1.69 1.63 2oq0B1 LYS 15 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 2oq0B1 LYS 15 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.93 2oq0B1 LYS 15 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 2oq0B1 ARG 16 H -0.06 0.01 -0.02 -0.55 8.46 7.84 2oq0B1 ARG 16 HA 0.01 0.15 0.57 -0.75 4.34 4.31 2oq0B1 ARG 16 HB2 0.00 -0.07 0.11 -0.04 1.90 1.91 2oq0B1 ARG 16 HB3 0.02 0.13 -0.04 -0.04 1.80 1.87 2oq0B1 ARG 16 HG2 0.00 0.05 0.02 -0.04 1.67 1.71 2oq0B1 ARG 16 HG3 -0.01 -0.09 -0.02 -0.04 1.67 1.51 2oq0B1 ARG 16 HD2 -0.00 -0.01 0.02 -0.04 3.22 3.18 2oq0B1 ARG 16 HD3 0.00 0.03 0.00 -0.04 3.22 3.21 2oq0B1 PRO 17 HA 0.09 0.41 0.49 -0.51 4.44 4.92 2oq0B1 PRO 17 HB2 0.03 -0.03 -0.09 -0.04 2.28 2.16 2oq0B1 PRO 17 HB3 0.03 0.01 -0.05 -0.04 2.02 1.97 2oq0B1 PRO 17 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 2oq0B1 PRO 17 HG3 0.02 0.03 0.06 -0.04 2.03 2.09 2oq0B1 PRO 17 HD2 0.02 0.01 0.31 -0.04 3.68 3.98 2oq0B1 PRO 17 HD3 0.03 0.23 0.25 -0.04 3.65 4.11 2oq0B1 VAL 18 H 0.04 0.60 0.36 -0.55 8.24 8.70 2oq0B1 VAL 18 HA 0.01 0.11 0.79 -0.75 4.13 4.29 2oq0B1 VAL 18 HB -0.15 -0.03 0.05 -0.04 2.12 1.94 2oq0B1 VAL 18 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 2oq0B1 VAL 18 HG23 0.03 0.04 -0.09 -0.04 0.95 0.90 2oq0B1 ILE 19 H 0.03 0.13 0.09 -0.55 8.25 7.95 2oq0B1 ILE 19 HA 0.05 0.32 0.96 -0.75 4.18 4.76 2oq0B1 ILE 19 HB 0.12 -0.07 0.11 -0.04 1.89 2.00 2oq0B1 ILE 19 HG12 0.05 0.04 -0.10 -0.04 1.49 1.44 2oq0B1 ILE 19 HG13 0.04 -0.06 -0.12 -0.04 1.21 1.03 2oq0B1 ILE 19 HG23 0.23 0.02 -0.12 -0.04 0.93 1.01 2oq0B1 ILE 19 HD13 0.06 -0.01 -0.04 -0.04 0.88 0.85 2oq0B1 VAL 20 H 0.06 0.68 0.33 -0.55 8.24 8.75 2oq0B1 VAL 20 HA 0.29 0.16 0.77 -0.75 4.13 4.61 2oq0B1 VAL 20 HB 0.14 -0.04 -0.08 -0.04 2.12 2.09 2oq0B1 VAL 20 HG13 0.04 -0.03 -0.42 -0.04 0.97 0.53 2oq0B1 VAL 20 HG23 -0.02 0.01 -0.23 -0.04 0.95 0.67 2oq0B1 LYS 21 H 0.22 0.73 0.38 -0.55 8.42 9.19 2oq0B1 LYS 21 HA -0.09 0.28 1.03 -0.75 4.32 4.78 2oq0B1 LYS 21 HB2 -0.34 -0.04 -0.02 -0.04 1.87 1.43 2oq0B1 LYS 21 HB3 0.06 -0.05 0.08 -0.04 1.79 1.84 2oq0B1 LYS 21 HG2 -0.04 0.06 -0.26 -0.04 1.46 1.18 2oq0B1 LYS 21 HG3 -0.13 0.14 -0.17 -0.04 1.46 1.25 2oq0B1 LYS 21 HD2 -0.32 0.03 -0.01 -0.04 1.69 1.34 2oq0B1 LYS 21 HD3 -0.06 -0.16 -0.02 -0.04 1.68 1.40 2oq0B1 LYS 21 HE2 -0.07 -0.01 0.08 -0.04 2.99 2.95 2oq0B1 LYS 21 HE3 -0.15 0.15 0.07 -0.04 2.99 3.02 2oq0B1 VAL 22 H -0.05 0.70 0.21 -0.55 8.24 8.56 2oq0B1 VAL 22 HA 0.10 0.06 0.71 -0.75 4.13 4.24 2oq0B1 VAL 22 HB 0.02 -0.07 0.06 -0.04 2.12 2.10 2oq0B1 VAL 22 HG13 0.22 0.03 -0.16 -0.04 0.97 1.02 2oq0B1 VAL 22 HG23 -0.13 0.05 -0.02 -0.04 0.95 0.81 2oq0B1 LEU 23 H 0.11 0.72 0.50 -0.55 8.37 9.16 2oq0B1 LEU 23 HA 0.04 0.11 0.89 -0.75 4.35 4.63 2oq0B1 LEU 23 HB2 0.06 0.01 0.01 -0.04 1.64 1.68 2oq0B1 LEU 23 HB3 0.02 -0.03 -0.01 -0.04 1.64 1.58 2oq0B1 LEU 23 HG 0.08 0.05 -0.14 -0.04 1.64 1.58 2oq0B1 LEU 23 HD13 0.01 -0.01 -0.18 -0.04 0.93 0.70 2oq0B1 LEU 23 HD23 0.03 0.00 -0.14 -0.04 0.89 0.74 2oq0B1 SER 24 H 0.14 0.36 0.37 -0.55 8.46 8.79 2oq0B1 SER 24 HA 0.10 0.11 0.57 -0.75 4.49 4.51 2oq0B1 SER 24 HB2 0.15 0.05 0.09 -0.04 3.95 4.19 2oq0B1 SER 24 HB3 0.09 0.09 -0.08 -0.04 3.93 3.99 2oq0B1 THR 25 H 0.12 0.24 0.23 -0.55 8.28 8.31 2oq0B1 THR 25 HA 0.23 0.22 0.81 -0.75 4.39 4.89 2oq0B1 THR 25 HB 0.04 0.13 0.15 -0.04 4.32 4.61 2oq0B1 THR 25 HG23 0.26 -0.02 -0.08 -0.04 1.22 1.34 2oq0B1 THR 26 H 0.15 0.57 0.30 -0.55 8.28 8.76 2oq0B1 THR 26 HA 0.06 0.11 0.98 -0.75 4.39 4.78 2oq0B1 THR 26 HB -0.08 -0.00 0.15 -0.04 4.32 4.35 2oq0B1 THR 26 HG23 -0.67 -0.00 -0.05 -0.04 1.22 0.46 2oq0B1 LYS 27 H 0.07 0.05 0.13 -0.55 8.42 8.12 2oq0B1 LYS 27 HA -0.05 0.08 0.61 -0.75 4.32 4.21 2oq0B1 LYS 27 HB2 0.04 0.13 0.16 -0.04 1.87 2.15 2oq0B1 LYS 27 HB3 0.04 -0.05 0.15 -0.04 1.79 1.89 2oq0B1 LYS 27 HG2 0.18 -0.11 0.16 -0.04 1.46 1.64 2oq0B1 LYS 27 HG3 0.20 0.08 -0.00 -0.04 1.46 1.70 2oq0B1 LYS 27 HD2 0.09 -0.02 0.07 -0.04 1.69 1.78 2oq0B1 LYS 27 HD3 0.14 -0.02 0.06 -0.04 1.68 1.82 2oq0B1 LYS 27 HE2 0.29 0.03 0.04 -0.04 2.99 3.30 2oq0B1 LYS 27 HE3 0.13 0.01 0.05 -0.04 2.99 3.14 2oq0B1 PRO 28 HA -0.08 0.19 0.72 -0.51 4.44 4.76 2oq0B1 PRO 28 HB2 -0.05 -0.02 0.01 -0.04 2.28 2.18 2oq0B1 PRO 28 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 2oq0B1 PRO 28 HG2 -0.01 0.01 0.04 -0.04 2.03 2.02 2oq0B1 PRO 28 HG3 -0.05 0.00 0.07 -0.04 2.03 2.01 2oq0B1 PRO 28 HD2 -0.02 0.05 0.24 -0.04 3.68 3.91 2oq0B1 PRO 28 HD3 -0.09 0.13 0.20 -0.04 3.65 3.84 2oq0B1 PHE 29 H -0.47 0.28 0.29 -0.55 8.34 7.89 2oq0B1 PHE 29 HA -0.02 0.09 0.53 -0.75 4.62 4.46 2oq0B1 PHE 29 HB2 0.06 0.02 0.13 -0.04 3.15 3.33 2oq0B1 PHE 29 HB3 -0.27 0.09 -0.06 -0.04 3.06 2.78 2oq0B1 PHE 29 HD2 -0.39 0.10 -0.28 -0.04 7.28 6.67 2oq0B1 PHE 29 HE2 -0.18 -0.05 -0.14 -0.04 7.38 6.97 2oq0B1 PHE 29 HZ -0.16 0.16 -0.21 -0.04 7.32 7.07 2oq0B1 GLU 30 H 0.23 0.16 0.19 -0.55 8.60 8.64 2oq0B1 GLU 30 HA -0.01 0.30 0.97 -0.75 4.29 4.80 2oq0B1 GLU 30 HB2 0.04 -0.06 0.04 -0.04 2.09 2.07 2oq0B1 GLU 30 HB3 0.10 -0.02 0.15 -0.04 1.99 2.19 2oq0B1 GLU 30 HG2 0.02 -0.00 -0.15 -0.04 2.34 2.16 2oq0B1 GLU 30 HG3 -0.05 0.07 0.03 -0.04 2.34 2.35 2oq0B1 TYR 31 H -0.18 0.64 0.42 -0.55 8.29 8.62 2oq0B1 TYR 31 HA 0.13 0.08 0.65 -0.75 4.56 4.66 2oq0B1 TYR 31 HB2 0.13 0.02 0.09 -0.04 3.06 3.25 2oq0B1 TYR 31 HB3 0.27 0.09 -0.08 -0.04 2.98 3.22 2oq0B1 TYR 31 HD2 -0.04 0.08 -0.26 -0.04 7.15 6.89 2oq0B1 TYR 31 HE2 -0.03 -0.03 -0.17 -0.04 6.85 6.59 2oq0B1 GLU 32 H 0.17 0.15 0.16 -0.55 8.60 8.53 2oq0B1 GLU 32 HA -0.09 0.36 0.97 -0.75 4.29 4.78 2oq0B1 GLU 32 HB2 0.05 -0.12 0.10 -0.04 2.09 2.08 2oq0B1 GLU 32 HB3 0.02 0.18 -0.05 -0.04 1.99 2.11 2oq0B1 GLU 32 HG2 -0.02 0.09 -0.13 -0.04 2.34 2.24 2oq0B1 GLU 32 HG3 -0.00 -0.08 -0.21 -0.04 2.34 2.01 2oq0B1 THR 33 H -0.04 0.53 0.29 -0.55 8.28 8.51 2oq0B1 THR 33 HA 0.10 0.12 0.64 -0.75 4.39 4.51 2oq0B1 THR 33 HB 0.04 -0.02 0.15 -0.04 4.32 4.46 2oq0B1 THR 33 HG23 0.03 0.05 0.03 -0.04 1.22 1.29 2oq0B1 PRO 34 HA 0.01 0.11 0.45 -0.51 4.44 4.50 2oq0B1 PRO 34 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 2oq0B1 PRO 34 HB3 -0.00 0.03 0.13 -0.04 2.02 2.13 2oq0B1 PRO 34 HG2 0.01 0.00 0.04 -0.04 2.03 2.04 2oq0B1 PRO 34 HG3 -0.00 0.05 0.08 -0.04 2.03 2.11 2oq0B1 PRO 34 HD2 0.03 0.06 0.24 -0.04 3.68 3.97 2oq0B1 PRO 34 HD3 0.01 0.17 0.18 -0.04 3.65 3.97 2oq0B1 GLU 35 H 0.01 0.02 -0.52 -0.55 8.60 7.55 2oq0B1 GLU 35 HA -0.00 0.13 0.56 -0.75 4.29 4.23 2oq0B1 GLU 35 HB2 -0.00 0.01 -0.06 -0.04 2.09 2.00 2oq0B1 GLU 35 HB3 -0.00 0.01 -0.02 -0.04 1.99 1.93 2oq0B1 GLU 35 HG2 -0.00 -0.01 -0.03 -0.04 2.34 2.25 2oq0B1 GLU 35 HG3 -0.00 0.02 -0.05 -0.04 2.34 2.27 2oq0B1 GLU 37 HA -0.03 -0.04 0.38 -0.75 4.29 3.85 2oq0B1 GLU 37 HB2 -0.04 0.00 0.04 -0.04 2.09 2.05 2oq0B1 GLU 37 HB3 -0.02 0.03 -0.20 -0.04 1.99 1.75 2oq0B1 GLU 37 HG2 -0.04 -0.15 -0.02 -0.04 2.34 2.09 2oq0B1 GLU 37 HG3 -0.07 0.08 -0.32 -0.04 2.34 1.99 2oq0B1 LYS 38 H -0.06 0.08 0.16 -0.55 8.42 8.05 2oq0B1 LYS 38 HA -0.14 0.25 0.68 -0.75 4.32 4.36 2oq0B1 LYS 38 HB2 -0.05 -0.06 0.17 -0.04 1.87 1.89 2oq0B1 LYS 38 HB3 -0.07 0.01 -0.02 -0.04 1.79 1.67 2oq0B1 LYS 38 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.36 2oq0B1 LYS 38 HG3 -0.04 0.06 -0.08 -0.04 1.46 1.36 2oq0B1 LYS 38 HD2 -0.03 -0.09 0.03 -0.04 1.69 1.56 2oq0B1 LYS 38 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.62 2oq0B1 LYS 38 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.89 2oq0B1 LYS 38 HE3 -0.01 0.04 -0.10 -0.04 2.99 2.88 2oq0B1 LYS 39 H -0.40 0.82 0.52 -0.55 8.42 8.81 2oq0B1 LYS 39 HA -0.20 0.13 0.98 -0.75 4.32 4.48 2oq0B1 LYS 39 HB2 -1.20 0.05 0.03 -0.04 1.87 0.71 2oq0B1 LYS 39 HB3 -0.33 0.02 0.08 -0.04 1.79 1.52 2oq0B1 LYS 39 HG2 -0.15 0.07 -0.21 -0.04 1.46 1.13 2oq0B1 LYS 39 HG3 -0.24 0.06 -0.31 -0.04 1.46 0.93 2oq0B1 LYS 39 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.59 2oq0B1 LYS 39 HD3 -0.02 0.03 0.01 -0.04 1.68 1.65 2oq0B1 LYS 39 HE2 -0.04 -0.00 -0.02 -0.04 2.99 2.89 2oq0B1 LYS 39 HE3 -0.03 -0.01 -0.07 -0.04 2.99 2.83 2oq0B1 ILE 40 H -0.13 0.17 0.14 -0.55 8.25 7.88 2oq0B1 ILE 40 HA -0.13 0.00 1.01 -0.75 4.18 4.31 2oq0B1 ILE 40 HB -0.09 0.00 0.06 -0.04 1.89 1.82 2oq0B1 ILE 40 HG12 -0.07 -0.05 0.09 -0.04 1.49 1.42 2oq0B1 ILE 40 HG13 -0.05 -0.04 0.06 -0.04 1.21 1.14 2oq0B1 ILE 40 HG23 -0.06 0.00 -0.27 -0.04 0.93 0.56 2oq0B1 ILE 40 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.77 2oq0B1 PHE 42 HA -0.38 -0.02 0.25 -0.75 4.62 3.71 2oq0B1 PHE 42 HB2 -0.15 0.11 0.00 -0.04 3.15 3.07 2oq0B1 PHE 42 HB3 -0.21 -0.12 -0.05 -0.04 3.06 2.64 2oq0B1 PHE 42 HD2 -0.16 0.05 -0.14 -0.04 7.28 6.99 2oq0B1 PHE 42 HE2 -0.23 -0.05 -0.12 -0.04 7.38 6.94 2oq0B1 PHE 42 HZ -0.23 -0.02 -0.27 -0.04 7.32 6.76 2oq0B1 HIS 43 H 0.12 0.09 0.16 -0.55 8.41 8.25 2oq0B1 HIS 43 HA -0.05 0.24 1.07 -0.75 4.63 5.14 2oq0B1 HIS 43 HB2 -0.18 -0.09 0.10 -0.04 3.26 3.05 2oq0B1 HIS 43 HB3 0.24 0.02 0.02 -0.04 3.20 3.44 2oq0B1 HIS 43 HD2 0.07 -0.06 -0.07 -0.04 6.97 6.87 2oq0B1 HIS 43 HE1 0.15 -0.03 -0.10 -0.04 7.75 7.73 2oq0B1 ALA 44 H 0.15 0.65 0.42 -0.55 8.40 9.08 2oq0B1 ALA 44 HA 0.26 0.21 0.90 -0.75 4.34 4.96 2oq0B1 ALA 44 HB3 0.19 -0.00 0.02 -0.04 1.41 1.58 2oq0B1 THR 45 H 0.23 0.60 0.37 -0.55 8.28 8.92 2oq0B1 THR 45 HA 0.19 0.26 0.92 -0.75 4.39 5.00 2oq0B1 THR 45 HB 0.13 -0.12 0.12 -0.04 4.32 4.41 2oq0B1 THR 45 HG23 0.03 0.03 -0.06 -0.04 1.22 1.18 2oq0B1 VAL 46 H 0.18 0.67 0.35 -0.55 8.24 8.90 2oq0B1 VAL 46 HA 0.14 0.21 1.10 -0.75 4.13 4.82 2oq0B1 VAL 46 HB 0.14 -0.02 -0.08 -0.04 2.12 2.12 2oq0B1 VAL 46 HG13 0.20 -0.01 -0.29 -0.04 0.97 0.83 2oq0B1 VAL 46 HG23 0.20 0.01 -0.20 -0.04 0.95 0.92 2oq0B1 ALA 47 H 0.16 0.53 0.38 -0.55 8.40 8.93 2oq0B1 ALA 47 HA 0.17 0.13 0.92 -0.75 4.34 4.81 2oq0B1 ALA 47 HB3 0.11 0.02 -0.04 -0.04 1.41 1.46 2oq0B1 THR 48 H 0.11 0.48 0.30 -0.55 8.28 8.62 2oq0B1 THR 48 HA 0.03 0.21 0.78 -0.75 4.39 4.67 2oq0B1 THR 48 HB -0.14 -0.05 0.25 -0.04 4.32 4.33 2oq0B1 THR 48 HG23 0.17 0.10 0.03 -0.04 1.22 1.47 2oq0B1 GLN 49 H -0.36 0.16 0.14 -0.55 8.47 7.87 2oq0B1 GLN 49 HA -0.01 0.17 0.63 -0.75 4.36 4.40 2oq0B1 GLN 49 HB2 -0.17 -0.03 0.12 -0.04 2.15 2.03 2oq0B1 GLN 49 HB3 -0.07 0.00 0.16 -0.04 2.02 2.08 2oq0B1 GLN 49 HG2 -0.03 0.28 0.09 -0.04 2.40 2.70 2oq0B1 GLN 49 HG3 -0.69 -0.07 -0.01 -0.04 2.39 1.59 2oq0B1 GLN 49 HE21 -0.02 -0.00 0.05 -0.04 6.97 6.95 2oq0B1 GLN 49 HE22 -0.00 0.02 0.08 -0.04 7.69 7.75 2oq0B1 THR 50 H -0.06 -0.05 -0.19 -0.55 8.28 7.44 2oq0B1 THR 50 HA -0.03 0.25 0.98 -0.75 4.39 4.84 2oq0B1 THR 50 HB -0.03 0.03 0.03 -0.04 4.32 4.31 2oq0B1 THR 50 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.04 2oq0B1 GLN 51 H -0.04 0.05 0.01 -0.55 8.47 7.94 2oq0B1 GLN 51 HA -0.15 0.22 0.94 -0.75 4.36 4.61 2oq0B1 GLN 51 HB2 -0.11 -0.14 -0.04 -0.04 2.15 1.82 2oq0B1 GLN 51 HB3 -0.83 0.17 -0.12 -0.04 2.02 1.20 2oq0B1 GLN 51 HG2 -0.23 0.08 0.01 -0.04 2.40 2.21 2oq0B1 GLN 51 HG3 -0.09 0.01 -0.35 -0.04 2.39 1.92 2oq0B1 GLN 51 HE21 0.14 0.02 -0.06 -0.04 6.97 7.02 2oq0B1 GLN 51 HE22 0.05 -0.12 -0.10 -0.04 7.69 7.48 2oq0B1 PHE 52 H -0.33 0.20 0.19 -0.55 8.34 7.85 2oq0B1 PHE 52 HA -0.26 0.23 1.13 -0.75 4.62 4.96 2oq0B1 PHE 52 HB2 -0.17 0.10 0.11 -0.04 3.15 3.14 2oq0B1 PHE 52 HB3 -0.17 -0.05 -0.04 -0.04 3.06 2.76 2oq0B1 PHE 52 HD2 -0.31 -0.04 -0.11 -0.04 7.28 6.78 2oq0B1 PHE 52 HE2 -0.42 -0.01 -0.08 -0.04 7.38 6.83 2oq0B1 PHE 52 HZ -0.10 0.04 -0.05 -0.04 7.32 7.17 2oq0B1 PHE 53 H 0.08 0.74 0.37 -0.55 8.34 8.97 2oq0B1 PHE 53 HA -0.37 0.16 0.83 -0.75 4.62 4.49 2oq0B1 PHE 53 HB2 -0.06 -0.07 -0.10 -0.04 3.15 2.88 2oq0B1 PHE 53 HB3 -0.10 0.08 -0.07 -0.04 3.06 2.93 2oq0B1 PHE 53 HD2 -0.08 0.03 -0.20 -0.04 7.28 6.98 2oq0B1 PHE 53 HE2 -0.06 -0.04 -0.16 -0.04 7.38 7.08 2oq0B1 PHE 53 HZ -0.05 -0.05 -0.13 -0.04 7.32 7.05 2oq0B1 HIS 54 H -0.11 0.21 0.24 -0.55 8.41 8.20 2oq0B1 HIS 54 HA 0.05 0.19 0.96 -0.75 4.63 5.08 2oq0B1 HIS 54 HB2 -0.13 0.01 0.17 -0.04 3.26 3.27 2oq0B1 HIS 54 HB3 -0.20 0.03 0.07 -0.04 3.20 3.06 2oq0B1 HIS 54 HD2 -0.24 0.08 0.08 -0.04 6.97 6.85 2oq0B1 HIS 54 HE1 -0.16 0.11 0.01 -0.04 7.75 7.66 2oq0B1 VAL 55 H 0.22 0.65 0.37 -0.55 8.24 8.93 2oq0B1 VAL 55 HA 0.04 0.28 0.97 -0.75 4.13 4.67 2oq0B1 VAL 55 HB 0.06 -0.05 -0.01 -0.04 2.12 2.08 2oq0B1 VAL 55 HG13 -0.04 -0.01 -0.29 -0.04 0.97 0.59 2oq0B1 VAL 55 HG23 0.11 0.01 -0.38 -0.04 0.95 0.65 2oq0B1 LYS 56 H -0.03 0.61 0.37 -0.55 8.42 8.82 2oq0B1 LYS 56 HA -0.21 0.20 0.95 -0.75 4.32 4.50 2oq0B1 LYS 56 HB2 -0.14 -0.11 0.23 -0.04 1.87 1.81 2oq0B1 LYS 56 HB3 -0.34 0.05 0.01 -0.04 1.79 1.47 2oq0B1 LYS 56 HG2 0.19 0.07 -0.03 -0.04 1.46 1.65 2oq0B1 LYS 56 HG3 0.08 -0.01 -0.05 -0.04 1.46 1.44 2oq0B1 LYS 56 HD2 -0.25 0.01 -0.04 -0.04 1.69 1.36 2oq0B1 LYS 56 HD3 0.21 0.06 -0.08 -0.04 1.68 1.83 2oq0B1 LYS 56 HE2 0.05 0.01 -0.12 -0.04 2.99 2.89 2oq0B1 LYS 56 HE3 0.10 -0.07 -0.07 -0.04 2.99 2.91 2oq0B1 VAL 57 H -0.61 0.82 0.23 -0.55 8.24 8.13 2oq0B1 VAL 57 HA -0.47 0.09 0.93 -0.75 4.13 3.93 2oq0B1 VAL 57 HB -2.08 0.16 0.13 -0.04 2.12 0.29 2oq0B1 VAL 57 HG13 -0.73 -0.07 -0.15 -0.04 0.97 -0.02 2oq0B1 VAL 57 HG23 -1.13 -0.00 -0.21 -0.04 0.95 -0.44 2oq0B1 LEU 58 H -0.27 0.64 0.18 -0.55 8.37 8.37 2oq0B1 LEU 58 HA -0.23 0.18 0.50 -0.75 4.35 4.05 2oq0B1 LEU 58 HB2 -0.10 -0.09 0.16 -0.04 1.64 1.56 2oq0B1 LEU 58 HB3 -0.07 -0.05 0.18 -0.04 1.64 1.66 2oq0B1 LEU 58 HG -0.24 0.10 -0.12 -0.04 1.64 1.34 2oq0B1 LEU 58 HD13 -0.13 -0.03 -0.05 -0.04 0.93 0.69 2oq0B1 LEU 58 HD23 -0.54 0.02 -0.24 -0.04 0.89 0.08 2oq0B1 ASN 59 H -0.25 0.21 -0.69 -0.55 8.53 7.26 2oq0B1 ASN 59 HA -0.04 0.09 0.72 -0.75 4.76 4.77 2oq0B1 ASN 59 HB2 -0.03 -0.01 -0.35 -0.04 2.88 2.45 2oq0B1 ASN 59 HB3 -0.04 0.05 -0.14 -0.04 2.79 2.61 2oq0B1 ASN 59 HD21 0.03 0.01 -0.11 -0.04 7.03 6.92 2oq0B1 ASN 59 HD22 0.02 0.15 -0.15 -0.04 7.74 7.72 2oq0B1 THR 60 H -0.01 0.22 0.04 -0.55 8.28 7.99 2oq0B1 THR 60 HA 0.26 0.20 0.17 -0.75 4.39 4.27 2oq0B1 THR 60 HB 0.07 0.00 0.07 -0.04 4.32 4.41 2oq0B1 THR 60 HG23 0.04 0.07 -0.20 -0.04 1.22 1.08 2oq0B1 SER 61 H 0.04 0.10 -0.32 -0.55 8.46 7.73 2oq0B1 SER 61 HA 0.04 0.12 0.59 -0.75 4.49 4.49 2oq0B1 SER 61 HB2 0.02 0.02 0.15 -0.04 3.95 4.10 2oq0B1 SER 61 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 2oq0B1 LEU 62 H 0.16 0.35 -0.66 -0.55 8.37 7.67 2oq0B1 LEU 62 HA 0.15 0.15 0.77 -0.75 4.35 4.66 2oq0B1 LEU 62 HB2 0.20 0.20 -0.03 -0.04 1.64 1.98 2oq0B1 LEU 62 HB3 0.42 -0.07 0.06 -0.04 1.64 2.01 2oq0B1 LEU 62 HG 0.09 -0.06 -0.23 -0.04 1.64 1.40 2oq0B1 LEU 62 HD13 0.12 0.02 -0.13 -0.04 0.93 0.90 2oq0B1 LEU 62 HD23 0.11 0.01 -0.02 -0.04 0.89 0.95 2oq0B1 LYS 63 H 0.14 0.40 -0.10 -0.55 8.42 8.32 2oq0B1 LYS 63 HA 0.04 0.11 0.24 -0.75 4.32 3.95 2oq0B1 LYS 63 HB2 -0.14 0.11 0.16 -0.04 1.87 1.96 2oq0B1 LYS 63 HB3 -0.02 -0.04 0.12 -0.04 1.79 1.80 2oq0B1 LYS 63 HG2 -0.16 -0.02 -0.04 -0.04 1.46 1.21 2oq0B1 LYS 63 HG3 -0.11 -0.03 -0.30 -0.04 1.46 0.98 2oq0B1 LYS 63 HD2 -0.52 -0.01 0.01 -0.04 1.69 1.13 2oq0B1 LYS 63 HD3 -0.75 0.05 -0.00 -0.04 1.68 0.93 2oq0B1 LYS 63 HE2 -0.22 -0.02 -0.03 -0.04 2.99 2.67 2oq0B1 LYS 63 HE3 -0.16 -0.05 -0.08 -0.04 2.99 2.66 2oq0B1 GLU 64 H 0.07 0.07 -0.42 -0.55 8.60 7.77 2oq0B1 GLU 64 HA 0.01 0.10 0.37 -0.75 4.29 4.02 2oq0B1 GLU 64 HB2 0.01 0.04 -0.07 -0.04 2.09 2.03 2oq0B1 GLU 64 HB3 0.01 0.01 0.02 -0.04 1.99 1.98 2oq0B1 GLU 64 HG2 0.02 0.02 -0.03 -0.04 2.34 2.31 2oq0B1 GLU 64 HG3 0.05 -0.11 -0.11 -0.04 2.34 2.13 2oq0B1 LYS 65 H 0.10 0.11 -0.24 -0.55 8.42 7.83 2oq0B1 LYS 65 HA -0.04 0.04 0.41 -0.75 4.32 3.97 2oq0B1 LYS 65 HB2 0.03 0.12 -0.05 -0.04 1.87 1.92 2oq0B1 LYS 65 HB3 -0.13 -0.04 -0.10 -0.04 1.79 1.48 2oq0B1 LYS 65 HG2 0.05 -0.12 0.00 -0.04 1.46 1.35 2oq0B1 LYS 65 HG3 0.06 0.05 -0.02 -0.04 1.46 1.51 2oq0B1 LYS 65 HD2 -0.03 -0.05 -0.28 -0.04 1.69 1.29 2oq0B1 LYS 65 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.52 2oq0B1 LYS 65 HE2 0.00 -0.10 0.07 -0.04 2.99 2.92 2oq0B1 LYS 65 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 2oq0B1 PHE 66 H 0.31 0.29 -0.48 -0.55 8.34 7.91 2oq0B1 PHE 66 HA 0.07 0.14 0.61 -0.75 4.62 4.69 2oq0B1 PHE 66 HB2 0.26 0.03 -0.04 -0.04 3.15 3.35 2oq0B1 PHE 66 HB3 0.23 -0.03 0.06 -0.04 3.06 3.28 2oq0B1 PHE 66 HD2 0.17 0.12 -0.12 -0.04 7.28 7.40 2oq0B1 PHE 66 HE2 0.03 -0.04 -0.17 -0.04 7.38 7.16 2oq0B1 PHE 66 HZ -0.03 -0.04 -0.18 -0.04 7.32 7.03 2oq0B1 ASN 67 H 0.04 0.27 -0.59 -0.55 8.53 7.70 2oq0B1 ASN 67 HA 0.02 -0.01 0.54 -0.75 4.76 4.56 2oq0B1 ASN 67 HB2 -0.00 0.19 0.11 -0.04 2.88 3.13 2oq0B1 ASN 67 HB3 -0.01 -0.01 -0.03 -0.04 2.79 2.71 2oq0B1 ASN 67 HD21 -0.02 -0.06 0.00 -0.04 7.03 6.91 2oq0B1 ASN 67 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2oq0B1 GLY 68 H 0.02 0.05 0.10 -0.55 8.43 8.05 2oq0B1 GLY 68 HA2 0.04 0.03 0.20 -0.51 4.01 3.76 2oq0B1 GLY 68 HA3 0.02 -0.01 0.28 -0.51 4.01 3.79 2oq0B1 LYS 69 H 0.01 0.39 0.15 -0.55 8.42 8.41 2oq0B1 LYS 69 HA -0.03 0.20 0.41 -0.75 4.32 4.15 2oq0B1 LYS 69 HB2 -0.03 0.06 -0.05 -0.04 1.87 1.82 2oq0B1 LYS 69 HB3 -0.04 -0.07 0.15 -0.04 1.79 1.79 2oq0B1 LYS 69 HG2 -0.00 -0.05 -0.30 -0.04 1.46 1.07 2oq0B1 LYS 69 HG3 -0.01 -0.06 -0.03 -0.04 1.46 1.32 2oq0B1 LYS 69 HD2 0.01 0.22 0.21 -0.04 1.69 2.09 2oq0B1 LYS 69 HD3 0.01 0.01 0.06 -0.04 1.68 1.73 2oq0B1 LYS 69 HE2 0.01 -0.01 0.13 -0.04 2.99 3.08 2oq0B1 LYS 69 HE3 -0.01 -0.10 0.05 -0.04 2.99 2.90 2oq0B1 LYS 70 H -0.04 0.41 -0.54 -0.55 8.42 7.70 2oq0B1 LYS 70 HA -0.08 0.02 0.74 -0.75 4.32 4.26 2oq0B1 LYS 70 HB2 -0.06 0.31 0.06 -0.04 1.87 2.14 2oq0B1 LYS 70 HB3 -0.09 -0.02 -0.05 -0.04 1.79 1.58 2oq0B1 LYS 70 HG2 -0.05 -0.06 0.05 -0.04 1.46 1.36 2oq0B1 LYS 70 HG3 -0.04 0.02 -0.06 -0.04 1.46 1.35 2oq0B1 LYS 70 HD2 -0.06 -0.01 0.01 -0.04 1.69 1.59 2oq0B1 LYS 70 HD3 -0.04 -0.08 0.01 -0.04 1.68 1.53 2oq0B1 LYS 70 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.86 2oq0B1 LYS 70 HE3 -0.03 0.13 0.09 -0.04 2.99 3.14 2oq0B1 ILE 71 H -0.11 0.15 0.22 -0.55 8.25 7.96 2oq0B1 ILE 71 HA -0.15 0.23 1.11 -0.75 4.18 4.62 2oq0B1 ILE 71 HB -0.13 -0.00 0.25 -0.04 1.89 1.96 2oq0B1 ILE 71 HG12 -0.24 0.03 0.04 -0.04 1.49 1.28 2oq0B1 ILE 71 HG13 -0.30 -0.01 0.13 -0.04 1.21 0.99 2oq0B1 ILE 71 HG23 -0.09 0.01 -0.12 -0.04 0.93 0.69 2oq0B1 ILE 71 HD13 -0.85 -0.00 -0.06 -0.04 0.88 -0.08 2oq0B1 ILE 72 H -0.10 0.51 0.31 -0.55 8.25 8.42 2oq0B1 ILE 72 HA -0.08 0.11 1.11 -0.75 4.18 4.55 2oq0B1 ILE 72 HB -0.18 -0.03 0.00 -0.04 1.89 1.63 2oq0B1 ILE 72 HG12 -0.20 0.07 -0.03 -0.04 1.49 1.30 2oq0B1 ILE 72 HG13 -0.17 -0.08 -0.28 -0.04 1.21 0.64 2oq0B1 ILE 72 HG23 -0.24 -0.01 -0.22 -0.04 0.93 0.42 2oq0B1 ILE 72 HD13 -0.74 0.01 -0.22 -0.04 0.88 -0.10 2oq0B1 ILE 73 H -0.05 0.62 0.31 -0.55 8.25 8.58 2oq0B1 ILE 73 HA -0.01 0.30 0.97 -0.75 4.18 4.69 2oq0B1 ILE 73 HB -0.00 -0.08 0.05 -0.04 1.89 1.82 2oq0B1 ILE 73 HG12 0.02 0.03 -0.19 -0.04 1.49 1.31 2oq0B1 ILE 73 HG13 -0.01 -0.03 -0.40 -0.04 1.21 0.73 2oq0B1 ILE 73 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.67 2oq0B1 ILE 73 HD13 0.01 -0.02 -0.12 -0.04 0.88 0.71 2oq0B1 ILE 74 H -0.03 0.59 0.28 -0.55 8.25 8.54 2oq0B1 ILE 74 HA 0.02 0.34 1.10 -0.75 4.18 4.89 2oq0B1 ILE 74 HB -0.19 -0.04 0.07 -0.04 1.89 1.69 2oq0B1 ILE 74 HG12 0.01 0.04 -0.14 -0.04 1.49 1.35 2oq0B1 ILE 74 HG13 -0.08 -0.09 -0.34 -0.04 1.21 0.66 2oq0B1 ILE 74 HG23 -0.02 -0.00 -0.16 -0.04 0.93 0.71 2oq0B1 ILE 74 HD13 -0.04 -0.00 -0.18 -0.04 0.88 0.61 2oq0B1 SER 75 H 0.10 0.78 0.35 -0.55 8.46 9.14 2oq0B1 SER 75 HA 0.23 0.16 0.36 -0.75 4.49 4.49 2oq0B1 SER 75 HB2 0.05 0.18 0.05 -0.04 3.95 4.19 2oq0B1 SER 75 HB3 0.06 -0.05 -0.15 -0.04 3.93 3.75 2oq0B1 ASP 76 H -0.01 0.23 0.17 -0.55 8.40 8.25 2oq0B1 ASP 76 HA -0.06 0.05 0.25 -0.75 4.63 4.12 2oq0B1 ASP 76 HB2 0.03 -0.02 0.13 -0.04 2.71 2.81 2oq0B1 ASP 76 HB3 0.01 0.03 0.16 -0.04 2.70 2.85 2oq0B1 TYR 77 H -0.21 0.22 -0.11 -0.55 8.29 7.64 2oq0B1 TYR 77 HA 0.01 0.16 0.85 -0.75 4.56 4.83 2oq0B1 TYR 77 HB2 -0.01 0.10 -0.02 -0.04 3.06 3.08 2oq0B1 TYR 77 HB3 -0.00 -0.02 -0.16 -0.04 2.98 2.76 2oq0B1 TYR 77 HD2 -0.03 0.04 -0.43 -0.04 7.15 6.69 2oq0B1 TYR 77 HE2 -0.08 0.11 -0.15 -0.04 6.85 6.69 2oq0B1 LEU 78 H 0.17 0.45 0.30 -0.55 8.37 8.75 2oq0B1 LEU 78 HA 0.04 0.31 0.90 -0.75 4.35 4.84 2oq0B1 LEU 78 HB2 0.30 -0.10 0.10 -0.04 1.64 1.90 2oq0B1 LEU 78 HB3 0.29 0.15 -0.03 -0.04 1.64 2.01 2oq0B1 LEU 78 HG 0.09 -0.05 -0.05 -0.04 1.64 1.59 2oq0B1 LEU 78 HD13 0.05 -0.00 -0.07 -0.04 0.93 0.88 2oq0B1 LEU 78 HD23 0.02 0.02 -0.31 -0.04 0.89 0.58 2oq0B1 GLU 79 H 0.10 0.63 0.28 -0.55 8.60 9.07 2oq0B1 GLU 79 HA 0.07 0.32 1.03 -0.75 4.29 4.95 2oq0B1 GLU 79 HB2 0.19 -0.04 -0.04 -0.04 2.09 2.15 2oq0B1 GLU 79 HB3 0.08 -0.03 0.12 -0.04 1.99 2.12 2oq0B1 GLU 79 HG2 0.07 -0.08 -0.15 -0.04 2.34 2.14 2oq0B1 GLU 79 HG3 0.06 0.18 -0.01 -0.04 2.34 2.52 2oq0B1 TYR 80 H -0.16 0.64 0.24 -0.55 8.29 8.45 2oq0B1 TYR 80 HA 0.05 0.04 0.50 -0.75 4.56 4.40 2oq0B1 TYR 80 HB2 0.05 -0.07 0.11 -0.04 3.06 3.11 2oq0B1 TYR 80 HB3 0.04 0.22 -0.04 -0.04 2.98 3.15 2oq0B1 TYR 80 HD2 0.06 -0.00 -0.33 -0.04 7.15 6.84 2oq0B1 TYR 80 HE2 0.07 -0.01 -0.13 -0.04 6.85 6.74 2oq0B1 ASP 81 H 0.18 0.16 0.13 -0.55 8.40 8.33 2oq0B1 ASP 81 HA 0.11 0.05 0.33 -0.75 4.63 4.37 2oq0B1 ASP 81 HB2 -0.02 0.12 -0.32 -0.04 2.71 2.45 2oq0B1 ASP 81 HB3 0.10 0.02 0.18 -0.04 2.70 2.95 2oq0B1 SER 82 H 0.06 -0.01 -0.28 -0.55 8.46 7.69 2oq0B1 SER 82 HA 0.05 -0.03 0.23 -0.75 4.49 3.99 2oq0B1 SER 82 HB2 0.07 0.15 0.12 -0.04 3.95 4.26 2oq0B1 SER 82 HB3 0.03 -0.01 0.23 -0.04 3.93 4.14 2oq0B1 LEU 83 H -0.05 0.52 -0.18 -0.55 8.37 8.11 2oq0B1 LEU 83 HA 0.08 0.09 0.64 -0.75 4.35 4.40 2oq0B1 LEU 83 HB2 0.07 0.02 0.03 -0.04 1.64 1.71 2oq0B1 LEU 83 HB3 0.16 -0.00 0.01 -0.04 1.64 1.76 2oq0B1 LEU 83 HG -0.08 0.09 -0.13 -0.04 1.64 1.49 2oq0B1 LEU 83 HD13 -0.51 -0.05 -0.31 -0.04 0.93 0.02 2oq0B1 LEU 83 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.86 2oq0B1 LEU 84 H 0.02 0.65 0.38 -0.55 8.37 8.86 2oq0B1 LEU 84 HA 0.00 0.33 1.10 -0.75 4.35 5.03 2oq0B1 LEU 84 HB2 -0.09 -0.04 0.01 -0.04 1.64 1.48 2oq0B1 LEU 84 HB3 -0.15 -0.01 -0.04 -0.04 1.64 1.40 2oq0B1 LEU 84 HG -0.14 0.00 -0.16 -0.04 1.64 1.30 2oq0B1 LEU 84 HD13 -0.68 -0.01 -0.17 -0.04 0.93 0.02 2oq0B1 LEU 84 HD23 -0.10 0.02 -0.20 -0.04 0.89 0.57 2oq0B1 GLU 85 H 0.09 0.66 0.32 -0.55 8.60 9.12 2oq0B1 GLU 85 HA -0.04 0.21 1.08 -0.75 4.29 4.78 2oq0B1 GLU 85 HB2 0.08 0.04 -0.05 -0.04 2.09 2.12 2oq0B1 GLU 85 HB3 0.22 -0.06 0.13 -0.04 1.99 2.23 2oq0B1 GLU 85 HG2 0.02 -0.07 -0.46 -0.04 2.34 1.79 2oq0B1 GLU 85 HG3 -0.05 0.07 -0.05 -0.04 2.34 2.28 2oq0B1 VAL 86 H -0.09 0.78 0.27 -0.55 8.24 8.64 2oq0B1 VAL 86 HA 0.05 0.09 0.79 -0.75 4.13 4.31 2oq0B1 VAL 86 HB -0.14 0.01 0.14 -0.04 2.12 2.09 2oq0B1 VAL 86 HG13 0.08 0.01 -0.16 -0.04 0.97 0.86 2oq0B1 VAL 86 HG23 0.07 0.00 -0.20 -0.04 0.95 0.79 2oq0B1 ASN 87 H 0.03 0.19 0.09 -0.55 8.53 8.29 2oq0B1 ASN 87 HA -0.05 0.20 0.74 -0.75 4.76 4.90 2oq0B1 ASN 87 HB2 0.00 -0.10 0.17 -0.04 2.88 2.91 2oq0B1 ASN 87 HB3 -0.01 0.08 -0.12 -0.04 2.79 2.71 2oq0B1 ASN 87 HD21 0.04 0.05 -0.05 -0.04 7.03 7.03 2oq0B1 ASN 87 HD22 0.04 0.04 -0.07 -0.04 7.74 7.71 2oq0B1 GLU 88 H -0.00 0.19 0.12 -0.55 8.60 8.36 2oq0B1 GLU 88 HA 0.00 0.09 0.36 -0.75 4.29 3.99 2oq0B1 GLU 88 HB2 0.00 -0.02 0.08 -0.04 2.09 2.12 2oq0B1 GLU 88 HB3 0.00 0.03 0.08 -0.04 1.99 2.06 2oq0B1 GLU 88 HG2 -0.00 0.01 0.14 -0.04 2.34 2.44 2oq0B1 GLU 88 HG3 -0.00 0.01 0.07 -0.04 2.34 2.38 2oq0B1 GLU 89 H 0.01 -0.03 -0.31 -0.55 8.60 7.73 2oq0B1 GLU 89 HA 0.01 0.11 0.46 -0.75 4.29 4.12 2oq0B1 GLU 89 HB2 0.01 0.06 -0.05 -0.04 2.09 2.08 2oq0B1 GLU 89 HB3 0.01 0.00 0.10 -0.04 1.99 2.06 2oq0B1 GLU 89 HG2 0.01 -0.10 0.02 -0.04 2.34 2.23 2oq0B1 GLU 89 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 2oq0B1 SER 90 H 0.03 0.33 -0.39 -0.55 8.46 7.89 2oq0B1 SER 90 HA 0.05 0.20 0.61 -0.75 4.49 4.59 2oq0B1 SER 90 HB2 0.05 0.06 0.01 -0.04 3.95 4.03 2oq0B1 SER 90 HB3 0.09 0.09 -0.02 -0.04 3.93 4.05 2oq0B1 THR 91 H 0.06 0.51 0.18 -0.55 8.28 8.48 2oq0B1 THR 91 HA 0.04 0.15 0.84 -0.75 4.39 4.66 2oq0B1 THR 91 HB 0.04 -0.08 0.07 -0.04 4.32 4.30 2oq0B1 THR 91 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.02 2oq0B1 VAL 92 H 0.04 0.26 0.09 -0.55 8.24 8.08 2oq0B1 VAL 92 HA 0.01 0.44 0.84 -0.75 4.13 4.67 2oq0B1 VAL 92 HB 0.08 -0.04 0.06 -0.04 2.12 2.18 2oq0B1 VAL 92 HG13 -0.10 -0.01 -0.19 -0.04 0.97 0.64 2oq0B1 VAL 92 HG23 0.15 -0.01 -0.22 -0.04 0.95 0.83 2oq0B1 SER 93 H -0.02 0.50 0.27 -0.55 8.46 8.67 2oq0B1 SER 93 HA -0.01 0.16 0.88 -0.75 4.49 4.76 2oq0B1 SER 93 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 2oq0B1 SER 93 HB3 0.00 -0.00 -0.07 -0.04 3.93 3.82 2oq0B1 GLU 94 H -0.02 0.11 0.14 -0.55 8.60 8.28 2oq0B1 GLU 94 HA -0.06 0.14 0.79 -0.75 4.29 4.42 2oq0B1 GLU 94 HB2 -0.02 -0.09 0.17 -0.04 2.09 2.11 2oq0B1 GLU 94 HB3 -0.03 0.16 0.06 -0.04 1.99 2.14 2oq0B1 GLU 94 HG2 -0.05 0.10 0.05 -0.04 2.34 2.40 2oq0B1 GLU 94 HG3 -0.04 -0.08 0.01 -0.04 2.34 2.19 2oq0B1 ALA 95 H -0.05 0.60 0.38 -0.55 8.40 8.79 2oq0B1 ALA 95 HA -0.01 -0.04 0.46 -0.75 4.34 4.00 2oq0B1 ALA 95 HB3 -0.01 -0.00 0.01 -0.04 1.41 1.37 2oq0B1 GLY 96 H 0.00 -0.00 0.14 -0.55 8.43 8.02 2oq0B1 GLY 96 HA2 -0.01 0.17 0.43 -0.51 4.01 4.09 2oq0B1 GLY 96 HA3 -0.00 -0.06 0.35 -0.51 4.01 3.79 2oq0B1 PRO 97 HA -0.01 0.14 0.34 -0.51 4.44 4.40 2oq0B1 PRO 97 HB2 -0.00 -0.00 -0.02 -0.04 2.28 2.21 2oq0B1 PRO 97 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 2oq0B1 PRO 97 HG2 -0.00 0.02 0.08 -0.04 2.03 2.09 2oq0B1 PRO 97 HG3 -0.01 0.08 0.09 -0.04 2.03 2.15 2oq0B1 PRO 97 HD2 -0.00 0.05 0.20 -0.04 3.68 3.89 2oq0B1 PRO 97 HD3 -0.01 0.18 0.22 -0.04 3.65 4.00 2oq0B1 ASN 98 H 0.00 0.02 -0.31 -0.55 8.53 7.70 2oq0B1 ASN 98 HA 0.01 0.17 0.59 -0.75 4.76 4.77 2oq0B1 ASN 98 HB2 0.01 -0.04 0.02 -0.04 2.88 2.83 2oq0B1 ASN 98 HB3 0.02 0.02 0.03 -0.04 2.79 2.81 2oq0B1 ASN 98 HD21 0.00 0.00 -0.01 -0.04 7.03 6.98 2oq0B1 ASN 98 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 2oq0B1 GLN 99 H 0.01 0.23 -0.35 -0.55 8.47 7.82 2oq0B1 GLN 99 HA 0.07 0.09 0.58 -0.75 4.36 4.35 2oq0B1 GLN 99 HB2 0.02 0.05 0.15 -0.04 2.15 2.34 2oq0B1 GLN 99 HB3 0.07 0.01 0.03 -0.04 2.02 2.10 2oq0B1 GLN 99 HG2 0.04 0.05 -0.06 -0.04 2.40 2.39 2oq0B1 GLN 99 HG3 0.02 -0.14 -0.05 -0.04 2.39 2.18 2oq0B1 GLN 99 HE21 0.02 0.02 -0.01 -0.04 6.97 6.96 2oq0B1 GLN 99 HE22 0.03 0.03 -0.03 -0.04 7.69 7.68 2oq0B1 THR 100 H 0.07 0.40 0.08 -0.55 8.28 8.28 2oq0B1 THR 100 HA -0.11 0.14 0.74 -0.75 4.39 4.40 2oq0B1 THR 100 HB 0.01 0.02 -0.06 -0.04 4.32 4.25 2oq0B1 THR 100 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.99 2oq0B1 PHE 101 H -0.33 0.34 0.17 -0.55 8.34 7.96 2oq0B1 PHE 101 HA 0.00 0.06 0.33 -0.75 4.62 4.26 2oq0B1 PHE 101 HB2 0.00 -0.01 0.10 -0.04 3.15 3.21 2oq0B1 PHE 101 HB3 0.00 0.12 0.01 -0.04 3.06 3.15 2oq0B1 PHE 101 HD2 0.00 0.03 -0.56 -0.04 7.28 6.72 2oq0B1 PHE 101 HE2 0.01 0.04 -0.29 -0.04 7.38 7.10 2oq0B1 PHE 101 HZ 0.02 0.03 -0.16 -0.04 7.32 7.16 2oq0B1 GLU 102 H 0.20 0.14 0.11 -0.55 8.60 8.51 2oq0B1 GLU 102 HA 0.06 0.24 0.96 -0.75 4.29 4.79 2oq0B1 GLU 102 HB2 0.07 -0.06 0.05 -0.04 2.09 2.11 2oq0B1 GLU 102 HB3 0.06 0.05 -0.20 -0.04 1.99 1.85 2oq0B1 GLU 102 HG2 0.02 -0.03 -0.03 -0.04 2.34 2.27 2oq0B1 GLU 102 HG3 0.01 0.06 0.06 -0.04 2.34 2.43 2oq0B1 VAL 103 H 0.10 0.19 0.04 -0.55 8.24 8.02 2oq0B1 VAL 103 HA 0.14 0.19 0.69 -0.75 4.13 4.39 2oq0B1 VAL 103 HB 0.06 -0.03 0.06 -0.04 2.12 2.17 2oq0B1 VAL 103 HG13 0.05 0.04 -0.18 -0.04 0.97 0.83 2oq0B1 VAL 103 HG23 0.20 0.05 -0.18 -0.04 0.95 0.97 2oq0B1 PRO 104 HA 0.02 0.08 0.45 -0.51 4.44 4.48 2oq0B1 PRO 104 HB2 0.00 -0.15 0.05 -0.04 2.28 2.15 2oq0B1 PRO 104 HB3 0.01 0.07 0.14 -0.04 2.02 2.20 2oq0B1 PRO 104 HG2 0.01 -0.09 0.13 -0.04 2.03 2.03 2oq0B1 PRO 104 HG3 0.00 0.15 0.19 -0.04 2.03 2.33 2oq0B1 PRO 104 HD2 0.04 0.14 0.30 -0.04 3.68 4.12 2oq0B1 PRO 104 HD3 0.04 0.24 0.31 -0.04 3.65 4.20 2oq0B1 ASN 105 H 0.00 0.16 0.17 -0.55 8.53 8.32 2oq0B1 ASN 105 HA -0.01 0.14 0.29 -0.75 4.76 4.42 2oq0B1 ASN 105 HB2 -0.01 -0.04 0.12 -0.04 2.88 2.91 2oq0B1 ASN 105 HB3 -0.02 0.05 0.01 -0.04 2.79 2.79 2oq0B1 ASN 105 HD21 -0.00 0.04 0.04 -0.04 7.03 7.06 2oq0B1 ASN 105 HD22 -0.00 -0.02 0.06 -0.04 7.74 7.73 2oq0B1 LYS 106 H -0.01 0.07 -0.22 -0.55 8.42 7.70 2oq0B1 LYS 106 HA -0.03 0.08 0.39 -0.75 4.32 4.01 2oq0B1 LYS 106 HB2 -0.01 0.06 0.03 -0.04 1.87 1.91 2oq0B1 LYS 106 HB3 -0.01 -0.00 0.08 -0.04 1.79 1.81 2oq0B1 LYS 106 HG2 -0.01 -0.11 -0.00 -0.04 1.46 1.30 2oq0B1 LYS 106 HG3 -0.01 0.09 -0.09 -0.04 1.46 1.41 2oq0B1 LYS 106 HD2 -0.01 0.01 0.00 -0.04 1.69 1.66 2oq0B1 LYS 106 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2oq0B1 LYS 106 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 2oq0B1 LYS 106 HE3 -0.01 0.05 0.02 -0.04 2.99 3.01 2oq0B1 ILE 107 H -0.01 0.20 -0.27 -0.55 8.25 7.62 2oq0B1 ILE 107 HA -0.00 0.05 0.37 -0.75 4.18 3.85 2oq0B1 ILE 107 HB 0.01 0.11 -0.03 -0.04 1.89 1.94 2oq0B1 ILE 107 HG12 0.00 -0.11 -0.01 -0.04 1.49 1.32 2oq0B1 ILE 107 HG13 0.01 0.13 -0.25 -0.04 1.21 1.05 2oq0B1 ILE 107 HG23 0.05 0.01 -0.35 -0.04 0.93 0.60 2oq0B1 ILE 107 HD13 0.01 -0.01 -0.17 -0.04 0.88 0.67 2oq0B1 ILE 108 H -0.03 0.46 -0.17 -0.55 8.25 7.96 2oq0B1 ILE 108 HA -0.09 0.03 0.35 -0.75 4.18 3.71 2oq0B1 ILE 108 HB -0.03 0.04 0.04 -0.04 1.89 1.89 2oq0B1 ILE 108 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.39 2oq0B1 ILE 108 HG13 0.00 0.01 -0.14 -0.04 1.21 1.03 2oq0B1 ILE 108 HG23 -0.04 -0.00 -0.14 -0.04 0.93 0.71 2oq0B1 ILE 108 HD13 -0.00 -0.02 -0.06 -0.04 0.88 0.76 2oq0B1 ASN 109 H -0.06 0.54 -0.28 -0.55 8.53 8.18 2oq0B1 ASN 109 HA -0.09 0.04 0.46 -0.75 4.76 4.41 2oq0B1 ASN 109 HB2 -0.05 0.05 0.15 -0.04 2.88 2.99 2oq0B1 ASN 109 HB3 -0.06 -0.05 -0.01 -0.04 2.79 2.63 2oq0B1 ASN 109 HD21 -0.03 -0.07 -0.09 -0.04 7.03 6.80 2oq0B1 ASN 109 HD22 -0.03 -0.06 -0.10 -0.04 7.74 7.51 2oq0B1 ARG 110 H -0.10 0.66 -0.01 -0.55 8.46 8.46 2oq0B1 ARG 110 HA -0.10 -0.04 0.42 -0.75 4.34 3.87 2oq0B1 ARG 110 HB2 -0.06 0.06 0.24 -0.04 1.90 2.11 2oq0B1 ARG 110 HB3 0.05 -0.03 -0.00 -0.04 1.80 1.78 2oq0B1 ARG 110 HG2 0.01 -0.04 0.05 -0.04 1.67 1.65 2oq0B1 ARG 110 HG3 -0.02 0.05 0.07 -0.04 1.67 1.72 2oq0B1 ARG 110 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.10 2oq0B1 ARG 110 HD3 0.03 -0.03 -0.09 -0.04 3.22 3.09 2oq0B1 ALA 111 H -0.47 0.59 -0.24 -0.55 8.40 7.73 2oq0B1 ALA 111 HA -2.46 -0.01 0.27 -0.75 4.34 1.38 2oq0B1 ALA 111 HB3 -0.51 0.00 0.00 -0.04 1.41 0.86 2oq0B1 LYS 112 H -0.27 0.32 -0.48 -0.55 8.42 7.43 2oq0B1 LYS 112 HA -0.14 0.07 0.59 -0.75 4.32 4.09 2oq0B1 LYS 112 HB2 -0.12 0.08 0.03 -0.04 1.87 1.82 2oq0B1 LYS 112 HB3 -0.09 -0.11 0.08 -0.04 1.79 1.63 2oq0B1 LYS 112 HG2 -0.08 -0.06 -0.06 -0.04 1.46 1.22 2oq0B1 LYS 112 HG3 -0.12 0.29 0.03 -0.04 1.46 1.61 2oq0B1 LYS 112 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 2oq0B1 LYS 112 HD3 -0.05 -0.06 -0.02 -0.04 1.68 1.51 2oq0B1 LYS 112 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.86 2oq0B1 LYS 112 HE3 -0.05 0.03 -0.10 -0.04 2.99 2.83 2oq0B1 GLU 113 H -0.18 0.40 -0.19 -0.55 8.60 8.09 2oq0B1 GLU 113 HA -0.11 0.03 0.45 -0.75 4.29 3.91 2oq0B1 GLU 113 HB2 -0.06 -0.08 0.06 -0.04 2.09 1.97 2oq0B1 GLU 113 HB3 -0.08 0.02 0.04 -0.04 1.99 1.93 2oq0B1 GLU 113 HG2 -0.08 0.37 0.17 -0.04 2.34 2.76 2oq0B1 GLU 113 HG3 -0.03 -0.07 -0.17 -0.04 2.34 2.03 2oq0B1 THR 114 H -0.12 0.13 0.22 -0.55 8.28 7.97 2oq0B1 THR 114 HA -0.12 0.23 0.93 -0.75 4.39 4.67 2oq0B1 THR 114 HB -0.30 -0.02 0.17 -0.04 4.32 4.13 2oq0B1 THR 114 HG23 -0.82 0.12 -0.02 -0.04 1.22 0.46 2oq0B1 LEU 115 H 0.00 0.20 0.12 -0.55 8.37 8.15 2oq0B1 LEU 115 HA 0.01 0.03 0.56 -0.75 4.35 4.19 2oq0B1 LEU 115 HB2 0.08 0.03 0.02 -0.04 1.64 1.73 2oq0B1 LEU 115 HB3 0.04 0.00 -0.03 -0.04 1.64 1.62 2oq0B1 LEU 115 HG 0.05 0.06 0.02 -0.04 1.64 1.74 2oq0B1 LEU 115 HD13 0.05 0.01 -0.06 -0.04 0.93 0.89 2oq0B1 LEU 115 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.84 2oq0B1 LYS 116 H 0.02 0.09 0.15 -0.55 8.42 8.12 2oq0B1 LYS 116 HA 0.05 0.13 0.57 -0.75 4.32 4.31 2oq0B1 LYS 116 HB2 0.02 -0.07 0.06 -0.04 1.87 1.84 2oq0B1 LYS 116 HB3 0.02 -0.08 0.08 -0.04 1.79 1.77 2oq0B1 LYS 116 HG2 -0.00 0.07 0.10 -0.04 1.46 1.59 2oq0B1 LYS 116 HG3 0.00 0.04 0.07 -0.04 1.46 1.53 2oq0B1 LYS 116 HD2 -0.01 0.05 0.03 -0.04 1.69 1.73 2oq0B1 LYS 116 HD3 0.00 -0.05 0.04 -0.04 1.68 1.63 2oq0B1 LYS 116 HE2 0.01 -0.09 0.06 -0.04 2.99 2.93 2oq0B1 LYS 116 HE3 -0.02 0.15 -0.01 -0.04 2.99 3.06 2oq0B1 ILE 117 H 0.05 0.09 0.05 -0.55 8.25 7.89 2oq0B1 ILE 117 HA -0.09 0.15 0.19 -0.75 4.18 3.68 2oq0B1 ILE 117 HB -0.01 -0.13 -0.15 -0.04 1.89 1.57 2oq0B1 ILE 117 HG12 -0.20 0.11 -0.19 -0.04 1.49 1.16 2oq0B1 ILE 117 HG13 0.13 -0.01 -0.11 -0.04 1.21 1.17 2oq0B1 ILE 117 HG23 -0.23 0.02 -0.27 -0.04 0.93 0.41 2oq0B1 ILE 117 HD13 0.00 -0.01 -0.27 -0.04 0.88 0.56 2oq0B1 ASP 118 H 0.02 0.00 -0.28 -0.55 8.40 7.59 2oq0B1 ASP 118 HA 0.13 0.15 0.35 -0.75 4.63 4.51 2oq0B1 ASP 118 HB2 0.05 0.04 0.04 -0.04 2.71 2.80 2oq0B1 ASP 118 HB3 0.05 0.27 0.11 -0.04 2.70 3.09 2oq0B1 ILE 119 H 0.01 0.06 -0.42 -0.55 8.25 7.35 2oq0B1 ILE 119 HA 0.03 0.09 0.49 -0.75 4.18 4.03 2oq0B1 ILE 119 HB 0.02 0.10 0.08 -0.04 1.89 2.04 2oq0B1 ILE 119 HG12 0.02 0.01 0.01 -0.04 1.49 1.48 2oq0B1 ILE 119 HG13 0.02 0.05 -0.01 -0.04 1.21 1.22 2oq0B1 ILE 119 HG23 0.02 0.01 -0.17 -0.04 0.93 0.75 2oq0B1 ILE 119 HD13 0.02 -0.05 -0.02 -0.04 0.88 0.78 2oq0B1 LEU 120 H -0.03 0.35 -0.18 -0.55 8.37 7.96 2oq0B1 LEU 120 HA -0.01 -0.01 0.35 -0.75 4.35 3.92 2oq0B1 LEU 120 HB2 -0.18 0.06 0.03 -0.04 1.64 1.51 2oq0B1 LEU 120 HB3 -0.12 0.03 -0.10 -0.04 1.64 1.41 2oq0B1 LEU 120 HG 0.03 -0.03 -0.19 -0.04 1.64 1.41 2oq0B1 LEU 120 HD13 0.07 -0.02 -0.25 -0.04 0.93 0.69 2oq0B1 LEU 120 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 2oq0B1 HIS 121 H -0.08 0.42 -0.28 -0.55 8.41 7.92 2oq0B1 HIS 121 HA -0.00 0.18 0.47 -0.75 4.63 4.52 2oq0B1 HIS 121 HB2 -0.00 0.01 0.05 -0.04 3.26 3.28 2oq0B1 HIS 121 HB3 -0.00 -0.02 -0.01 -0.04 3.20 3.13 2oq0B1 HIS 121 HD2 -0.01 -0.18 -0.12 -0.04 6.97 6.61 2oq0B1 HIS 121 HE1 -0.03 0.18 0.19 -0.04 7.75 8.04 2oq0B1 LYS 122 H 0.06 0.33 -0.67 -0.55 8.42 7.58 2oq0B1 LYS 122 HA 0.05 0.17 0.88 -0.75 4.32 4.67 2oq0B1 LYS 122 HB2 0.04 0.09 0.08 -0.04 1.87 2.04 2oq0B1 LYS 122 HB3 0.03 -0.12 0.13 -0.04 1.79 1.79 2oq0B1 LYS 122 HG2 0.04 0.02 -0.04 -0.04 1.46 1.43 2oq0B1 LYS 122 HG3 0.05 0.16 -0.03 -0.04 1.46 1.60 2oq0B1 LYS 122 HD2 0.03 -0.04 0.01 -0.04 1.69 1.64 2oq0B1 LYS 122 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 2oq0B1 LYS 122 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 2oq0B1 LYS 122 HE3 0.03 -0.00 -0.05 -0.04 2.99 2.93 2oq0B1 GLN 123 H 0.03 0.42 -0.17 -0.55 8.47 8.20 2oq0B1 GLN 123 HA 0.03 -0.03 0.43 -0.75 4.36 4.03 2oq0B1 GLN 123 HB2 0.02 0.21 0.09 -0.04 2.15 2.43 2oq0B1 GLN 123 HB3 0.03 -0.01 -0.02 -0.04 2.02 1.99 2oq0B1 GLN 123 HG2 0.03 -0.03 -0.05 -0.04 2.40 2.31 2oq0B1 GLN 123 HG3 0.02 -0.04 -0.08 -0.04 2.39 2.25 2oq0B1 GLN 123 HE21 0.05 -0.00 -0.01 -0.04 6.97 6.96 2oq0B1 GLN 123 HE22 0.04 -0.03 -0.04 -0.04 7.69 7.62 2oq0B1 ALA 124 H 0.03 0.03 0.13 -0.55 8.40 8.04 2oq0B1 ALA 124 HA 0.03 0.07 0.40 -0.75 4.34 4.08 2oq0B1 ALA 124 HB3 0.03 -0.01 0.09 -0.04 1.41 1.48 2oq0B1 SER 125 H 0.03 0.09 0.14 -0.55 8.46 8.17 2oq0B1 SER 125 HA 0.03 0.16 0.43 -0.75 4.49 4.36 2oq0B1 SER 125 HB2 0.03 0.02 0.11 -0.04 3.95 4.06 2oq0B1 SER 125 HB3 0.02 -0.06 0.13 -0.04 3.93 3.98 2oq0B1 GLY 126 H 0.04 0.77 0.32 -0.55 8.43 9.01 2oq0B1 GLY 126 HA2 0.04 -0.03 0.35 -0.51 4.01 3.86 2oq0B1 GLY 126 HA3 0.04 0.10 0.71 -0.51 4.01 4.35 2oq0B1 ASN 127 H 0.04 0.36 -0.20 -0.55 8.53 8.19 2oq0B1 ASN 127 HA 0.06 -0.02 0.38 -0.75 4.76 4.42 2oq0B1 ASN 127 HB2 0.05 0.03 0.04 -0.04 2.88 2.95 2oq0B1 ASN 127 HB3 0.07 0.06 0.04 -0.04 2.79 2.92 2oq0B1 ASN 127 HD21 0.04 -0.16 0.08 -0.04 7.03 6.95 2oq0B1 ASN 127 HD22 0.04 0.01 0.02 -0.04 7.74 7.78 2oq0B1 ILE 128 H 0.09 0.11 0.20 -0.55 8.25 8.10 2oq0B1 ILE 128 HA 0.07 0.32 0.87 -0.75 4.18 4.68 2oq0B1 ILE 128 HB 0.15 0.06 0.14 -0.04 1.89 2.19 2oq0B1 ILE 128 HG12 0.09 -0.01 -0.04 -0.04 1.49 1.49 2oq0B1 ILE 128 HG13 0.11 0.01 0.01 -0.04 1.21 1.31 2oq0B1 ILE 128 HG23 0.11 -0.02 -0.19 -0.04 0.93 0.79 2oq0B1 ILE 128 HD13 0.07 0.01 -0.19 -0.04 0.88 0.72 2oq0B1 VAL 129 H 0.04 0.75 0.28 -0.55 8.24 8.76 2oq0B1 VAL 129 HA 0.14 0.18 0.99 -0.75 4.13 4.68 2oq0B1 VAL 129 HB 0.04 -0.04 -0.10 -0.04 2.12 1.99 2oq0B1 VAL 129 HG13 0.09 -0.01 -0.25 -0.04 0.97 0.76 2oq0B1 VAL 129 HG23 0.05 0.01 -0.34 -0.04 0.95 0.64 2oq0B1 TYR 130 H 0.25 0.28 0.20 -0.55 8.29 8.48 2oq0B1 TYR 130 HA -0.11 0.16 0.71 -0.75 4.56 4.57 2oq0B1 TYR 130 HB2 -0.16 0.04 0.10 -0.04 3.06 2.99 2oq0B1 TYR 130 HB3 -0.30 0.10 0.10 -0.04 2.98 2.84 2oq0B1 TYR 130 HD2 -0.24 0.06 -0.04 -0.04 7.15 6.89 2oq0B1 TYR 130 HE2 -0.04 0.07 -0.06 -0.04 6.85 6.78 2oq0B1 GLY 131 H -0.16 0.54 0.31 -0.55 8.43 8.57 2oq0B1 GLY 131 HA2 -0.23 0.11 0.41 -0.51 4.01 3.80 2oq0B1 GLY 131 HA3 -0.30 0.05 0.36 -0.51 4.01 3.61 2oq0B1 VAL 132 H -0.53 0.21 0.16 -0.55 8.24 7.53 2oq0B1 VAL 132 HA -0.24 0.33 1.09 -0.75 4.13 4.56 2oq0B1 VAL 132 HB -0.25 -0.01 0.15 -0.04 2.12 1.97 2oq0B1 VAL 132 HG13 -0.12 -0.01 -0.20 -0.04 0.97 0.60 2oq0B1 VAL 132 HG23 -0.17 -0.01 -0.07 -0.04 0.95 0.67 2oq0B1 PHE 133 H -0.00 0.80 0.24 -0.55 8.34 8.82 2oq0B1 PHE 133 HA -0.07 0.21 0.77 -0.75 4.62 4.77 2oq0B1 PHE 133 HB2 -0.13 0.03 0.01 -0.04 3.15 3.02 2oq0B1 PHE 133 HB3 -0.08 -0.03 0.02 -0.04 3.06 2.93 2oq0B1 PHE 133 HD2 -0.14 0.02 -0.22 -0.04 7.28 6.90 2oq0B1 PHE 133 HE2 -0.14 0.04 -0.26 -0.04 7.38 6.99 2oq0B1 PHE 133 HZ -0.09 0.02 -0.20 -0.04 7.32 7.00 2oq0B1 LEU 135 HA 0.06 -0.06 0.25 -0.75 4.35 3.85 2oq0B1 LEU 135 HB2 0.03 0.05 0.06 -0.04 1.64 1.75 2oq0B1 LEU 135 HB3 0.03 -0.04 0.01 -0.04 1.64 1.60 2oq0B1 LEU 135 HG 0.05 -0.10 -0.44 -0.04 1.64 1.11 2oq0B1 LEU 135 HD13 0.14 0.05 -0.15 -0.04 0.93 0.92 2oq0B1 LEU 135 HD23 0.08 -0.02 -0.37 -0.04 0.89 0.53 2oq0B1 HIS 136 H 0.14 0.68 0.34 -0.55 8.41 9.02 2oq0B1 HIS 136 HA 0.01 0.09 0.82 -0.75 4.63 4.79 2oq0B1 HIS 136 HB2 0.01 -0.04 -0.04 -0.04 3.26 3.16 2oq0B1 HIS 136 HB3 0.01 0.05 0.01 -0.04 3.20 3.23 2oq0B1 HIS 136 HD2 0.00 -0.01 -0.11 -0.04 6.97 6.80 2oq0B1 HIS 136 HE1 0.00 -0.02 -0.01 -0.04 7.75 7.68 2oq0B1 LYS 137 H 0.07 0.39 0.28 -0.55 8.42 8.60 2oq0B1 LYS 137 HA -0.07 0.07 0.45 -0.75 4.32 4.02 2oq0B1 LYS 137 HB2 -0.09 0.01 0.12 -0.04 1.87 1.87 2oq0B1 LYS 137 HB3 -0.28 0.13 -0.18 -0.04 1.79 1.42 2oq0B1 LYS 137 HG2 0.01 0.01 -0.11 -0.04 1.46 1.33 2oq0B1 LYS 137 HG3 0.05 -0.10 -0.04 -0.04 1.46 1.33 2oq0B1 LYS 137 HD2 -0.03 0.07 -0.49 -0.04 1.69 1.20 2oq0B1 LYS 137 HD3 -0.02 0.00 -0.16 -0.04 1.68 1.47 2oq0B1 LYS 137 HE2 0.01 -0.10 -0.20 -0.04 2.99 2.66 2oq0B1 LYS 137 HE3 -0.02 -0.01 -0.19 -0.04 2.99 2.74 2oq0B1 LYS 138 H -0.04 0.25 0.20 -0.55 8.42 8.27 2oq0B1 LYS 138 HA -0.07 0.42 1.09 -0.75 4.32 5.00 2oq0B1 LYS 138 HB2 -0.20 0.02 -0.05 -0.04 1.87 1.61 2oq0B1 LYS 138 HB3 0.03 0.00 -0.15 -0.04 1.79 1.63 2oq0B1 LYS 138 HG2 -0.01 -0.07 0.01 -0.04 1.46 1.35 2oq0B1 LYS 138 HG3 -0.05 -0.05 -0.14 -0.04 1.46 1.18 2oq0B1 LYS 138 HD2 -0.04 -0.01 -0.13 -0.04 1.69 1.46 2oq0B1 LYS 138 HD3 0.06 0.06 -0.15 -0.04 1.68 1.60 2oq0B1 LYS 138 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 2oq0B1 LYS 138 HE3 -0.04 -0.09 -0.05 -0.04 2.99 2.77 2oq0B1 THR 139 H -0.13 0.57 0.25 -0.55 8.28 8.42 2oq0B1 THR 139 HA -0.05 0.15 0.84 -0.75 4.39 4.58 2oq0B1 THR 139 HB -0.05 -0.07 0.19 -0.04 4.32 4.35 2oq0B1 THR 139 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.11 2oq0B1 VAL 140 H -0.05 0.21 0.06 -0.55 8.24 7.91 2oq0B1 VAL 140 HA -0.04 0.08 0.93 -0.75 4.13 4.34 2oq0B1 VAL 140 HB -0.03 -0.03 0.17 -0.04 2.12 2.18 2oq0B1 VAL 140 HG13 -0.02 0.03 -0.11 -0.04 0.97 0.82 2oq0B1 VAL 140 HG23 -0.11 -0.01 -0.05 -0.04 0.95 0.74 2oq0B1 ASN 141 H 0.07 0.63 0.33 -0.55 8.53 9.02 2oq0B1 ASN 141 HA 0.02 0.16 0.79 -0.75 4.76 4.98 2oq0B1 ASN 141 HB2 -0.00 -0.02 0.17 -0.04 2.88 2.98 2oq0B1 ASN 141 HB3 -0.00 -0.13 0.21 -0.04 2.79 2.82 2oq0B1 ASN 141 HD21 -0.02 -0.00 -0.08 -0.04 7.03 6.89 2oq0B1 ASN 141 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.59 2oq0B1 GLN 142 H -0.01 0.09 0.16 -0.55 8.47 8.16 2oq0B1 GLN 142 HA 0.02 0.14 0.36 -0.75 4.36 4.13 2oq0B1 GLN 142 HB2 -0.01 -0.02 0.15 -0.04 2.15 2.22 2oq0B1 GLN 142 HB3 -0.04 -0.03 0.06 -0.04 2.02 1.97 2oq0B1 GLN 142 HG2 -0.00 0.06 0.08 -0.04 2.40 2.49 2oq0B1 GLN 142 HG3 -0.00 -0.01 0.03 -0.04 2.39 2.36 2oq0B1 GLN 142 HE21 -0.01 0.00 -0.02 -0.04 6.97 6.90 2oq0B1 GLN 142 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 2oq0B1 LYS 143 H -0.12 -0.09 0.01 -0.55 8.42 7.66 2oq0B1 LYS 143 HA -0.42 0.26 0.86 -0.75 4.32 4.27 2oq0B1 LYS 143 HB2 -0.10 -0.05 0.02 -0.04 1.87 1.70 2oq0B1 LYS 143 HB3 -0.12 0.00 0.03 -0.04 1.79 1.66 2oq0B1 LYS 143 HG2 -0.10 0.11 -0.06 -0.04 1.46 1.37 2oq0B1 LYS 143 HG3 -0.07 -0.07 -0.16 -0.04 1.46 1.12 2oq0B1 LYS 143 HD2 -0.04 -0.02 -0.02 -0.04 1.69 1.57 2oq0B1 LYS 143 HD3 -0.05 0.01 0.00 -0.04 1.68 1.60 2oq0B1 LYS 143 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.91 2oq0B1 LYS 143 HE3 -0.03 -0.03 -0.03 -0.04 2.99 2.87 2oq0B1 THR 144 H -0.12 -0.08 0.02 -0.55 8.28 7.54 2oq0B1 THR 144 HA -0.00 0.40 1.04 -0.75 4.39 5.08 2oq0B1 THR 144 HB 0.01 0.07 -0.06 -0.04 4.32 4.30 2oq0B1 THR 144 HG23 -0.03 -0.01 -0.18 -0.04 1.22 0.97 2oq0B1 THR 145 H 0.11 0.69 0.38 -0.55 8.28 8.91 2oq0B1 THR 145 HA -0.08 0.23 1.04 -0.75 4.39 4.83 2oq0B1 THR 145 HB -0.31 0.11 0.21 -0.04 4.32 4.28 2oq0B1 THR 145 HG23 -0.73 0.01 -0.22 -0.04 1.22 0.24 2oq0B1 ILE 146 H -0.16 0.55 0.28 -0.55 8.25 8.38 2oq0B1 ILE 146 HA -0.06 0.36 1.03 -0.75 4.18 4.76 2oq0B1 ILE 146 HB -0.06 -0.11 0.21 -0.04 1.89 1.89 2oq0B1 ILE 146 HG12 -0.04 -0.01 -0.01 -0.04 1.49 1.38 2oq0B1 ILE 146 HG13 -0.02 -0.00 -0.02 -0.04 1.21 1.13 2oq0B1 ILE 146 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.73 2oq0B1 ILE 146 HD13 -0.00 0.02 -0.16 -0.04 0.88 0.69 2oq0B1 TYR 147 H 0.08 0.72 0.25 -0.55 8.29 8.80 2oq0B1 TYR 147 HA -0.01 0.16 0.94 -0.75 4.56 4.89 2oq0B1 TYR 147 HB2 -0.06 -0.05 0.11 -0.04 3.06 3.02 2oq0B1 TYR 147 HB3 -0.04 0.03 -0.07 -0.04 2.98 2.86 2oq0B1 TYR 147 HD2 -0.00 0.04 -0.13 -0.04 7.15 7.01 2oq0B1 TYR 147 HE2 0.02 0.09 -0.07 -0.04 6.85 6.85 2oq0B1 GLU 148 H 0.06 0.84 0.30 -0.55 8.60 9.26 2oq0B1 GLU 148 HA 0.03 0.14 0.95 -0.75 4.29 4.66 2oq0B1 GLU 148 HB2 0.06 0.01 0.06 -0.04 2.09 2.18 2oq0B1 GLU 148 HB3 0.13 -0.16 0.20 -0.04 1.99 2.12 2oq0B1 GLU 148 HG2 0.08 0.00 -0.10 -0.04 2.34 2.28 2oq0B1 GLU 148 HG3 0.04 0.10 0.09 -0.04 2.34 2.53 2oq0B1 ILE 149 H -0.03 0.26 0.17 -0.55 8.25 8.10 2oq0B1 ILE 149 HA 0.03 0.13 0.90 -0.75 4.18 4.49 2oq0B1 ILE 149 HB -0.06 -0.03 0.01 -0.04 1.89 1.78 2oq0B1 ILE 149 HG12 -0.22 0.06 -0.07 -0.04 1.49 1.22 2oq0B1 ILE 149 HG13 -0.25 -0.04 -0.11 -0.04 1.21 0.77 2oq0B1 ILE 149 HG23 -0.07 0.03 -0.28 -0.04 0.93 0.57 2oq0B1 ILE 149 HD13 -0.98 0.01 -0.19 -0.04 0.88 -0.32 2oq0B1 GLN 150 H 0.05 0.29 0.25 -0.55 8.47 8.52 2oq0B1 GLN 150 HA -0.01 0.20 0.87 -0.75 4.36 4.67 2oq0B1 GLN 150 HB2 -0.04 0.11 0.11 -0.04 2.15 2.29 2oq0B1 GLN 150 HB3 -0.07 0.01 -0.10 -0.04 2.02 1.82 2oq0B1 GLN 150 HG2 0.07 -0.09 -0.14 -0.04 2.40 2.21 2oq0B1 GLN 150 HG3 0.04 0.02 -0.08 -0.04 2.39 2.32 2oq0B1 GLN 150 HE21 0.23 -0.01 -0.02 -0.04 6.97 7.12 2oq0B1 GLN 150 HE22 0.17 0.08 -0.07 -0.04 7.69 7.83 2oq0B1 ASP 151 H 0.02 0.56 0.35 -0.55 8.40 8.78 2oq0B1 ASP 151 HA 0.03 0.23 0.51 -0.75 4.63 4.64 2oq0B1 ASP 151 HB2 0.02 -0.10 0.29 -0.04 2.71 2.88 2oq0B1 ASP 151 HB3 0.08 0.19 0.14 -0.04 2.70 3.07 2oq0B1 ASP 152 H 0.01 0.18 0.19 -0.55 8.40 8.23 2oq0B1 ASP 152 HA 0.00 0.16 0.44 -0.75 4.63 4.47 2oq0B1 ASP 152 HB2 0.00 0.04 0.14 -0.04 2.71 2.85 2oq0B1 ASP 152 HB3 -0.00 0.04 0.14 -0.04 2.70 2.84 2oq0B1 ARG 153 H 0.01 -0.07 -0.36 -0.55 8.46 7.49 2oq0B1 ARG 153 HA 0.01 0.30 0.85 -0.75 4.34 4.75 2oq0B1 ARG 153 HB2 0.02 -0.14 0.06 -0.04 1.90 1.80 2oq0B1 ARG 153 HB3 0.02 0.02 0.13 -0.04 1.80 1.93 2oq0B1 ARG 153 HG2 0.01 0.09 -0.05 -0.04 1.67 1.68 2oq0B1 ARG 153 HG3 0.01 -0.06 -0.35 -0.04 1.67 1.22 2oq0B1 ARG 153 HD2 0.00 0.06 -0.02 -0.04 3.22 3.22 2oq0B1 ARG 153 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 2oq0B1 GLY 154 H 0.01 0.29 -0.04 -0.55 8.43 8.15 2oq0B1 GLY 154 HA2 0.02 0.10 0.27 -0.51 4.01 3.90 2oq0B1 GLY 154 HA3 0.06 0.13 0.52 -0.51 4.01 4.21 2oq0B1 LYS 155 H 0.08 0.30 0.08 -0.55 8.42 8.34 2oq0B1 LYS 155 HA -0.02 0.33 0.86 -0.75 4.32 4.74 2oq0B1 LYS 155 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.88 2oq0B1 LYS 155 HB3 -0.03 0.08 0.10 -0.04 1.79 1.90 2oq0B1 LYS 155 HG2 -0.14 0.05 -0.06 -0.04 1.46 1.27 2oq0B1 LYS 155 HG3 -0.07 -0.11 -0.39 -0.04 1.46 0.85 2oq0B1 LYS 155 HD2 -0.09 -0.03 -0.07 -0.04 1.69 1.46 2oq0B1 LYS 155 HD3 -0.10 0.02 -0.04 -0.04 1.68 1.52 2oq0B1 LYS 155 HE2 -0.59 0.02 -0.07 -0.04 2.99 2.30 2oq0B1 LYS 155 HE3 -0.28 -0.01 -0.06 -0.04 2.99 2.60 2oq0B1 ASP 157 HA -0.00 -0.05 0.39 -0.75 4.63 4.22 2oq0B1 ASP 157 HB2 0.02 0.01 0.07 -0.04 2.71 2.77 2oq0B1 ASP 157 HB3 0.02 -0.01 -0.13 -0.04 2.70 2.53 2oq0B1 VAL 158 H 0.04 0.67 0.32 -0.55 8.24 8.72 2oq0B1 VAL 158 HA 0.02 0.26 0.94 -0.75 4.13 4.59 2oq0B1 VAL 158 HB 0.11 -0.09 0.16 -0.04 2.12 2.26 2oq0B1 VAL 158 HG13 -0.14 -0.01 -0.19 -0.04 0.97 0.60 2oq0B1 VAL 158 HG23 -0.26 -0.01 -0.14 -0.04 0.95 0.50 2oq0B1 VAL 159 H 0.15 0.84 0.35 -0.55 8.24 9.03 2oq0B1 VAL 159 HA 0.09 0.21 0.99 -0.75 4.13 4.67 2oq0B1 VAL 159 HB 0.08 -0.04 0.21 -0.04 2.12 2.33 2oq0B1 VAL 159 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.83 2oq0B1 VAL 159 HG23 0.04 0.01 -0.11 -0.04 0.95 0.85 2oq0B1 GLY 160 H 0.14 0.61 0.34 -0.55 8.43 8.98 2oq0B1 GLY 160 HA2 0.22 0.09 0.94 -0.51 4.01 4.75 2oq0B1 GLY 160 HA3 0.40 0.24 0.23 -0.51 4.01 4.36 2oq0B1 THR 161 H 0.07 0.19 0.09 -0.55 8.28 8.08 2oq0B1 THR 161 HA 0.07 0.33 0.85 -0.75 4.39 4.88 2oq0B1 THR 161 HB 0.01 -0.02 0.14 -0.04 4.32 4.40 2oq0B1 THR 161 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.04 2oq0B1 GLY 162 H 0.04 0.20 0.16 -0.55 8.43 8.28 2oq0B1 GLY 162 HA2 0.08 0.06 0.36 -0.51 4.01 4.01 2oq0B1 GLY 162 HA3 0.09 0.05 0.38 -0.51 4.01 4.02 2oq0B1 GLN 163 H 0.15 0.16 0.24 -0.55 8.47 8.48 2oq0B1 GLN 163 HA 0.15 0.07 0.49 -0.75 4.36 4.32 2oq0B1 GLN 163 HB2 0.23 -0.04 0.19 -0.04 2.15 2.49 2oq0B1 GLN 163 HB3 0.26 0.15 0.27 -0.04 2.02 2.65 2oq0B1 GLN 163 HG2 0.10 -0.02 -0.06 -0.04 2.40 2.38 2oq0B1 GLN 163 HG3 0.16 0.05 0.06 -0.04 2.39 2.61 2oq0B1 GLN 163 HE21 0.22 -0.07 -0.00 -0.04 6.97 7.08 2oq0B1 GLN 163 HE22 0.25 0.49 0.09 -0.04 7.69 8.48 2oq0B1 CYS 164 H 0.11 0.49 -0.40 -0.55 8.50 8.15 2oq0B1 CYS 164 HA 0.08 0.17 0.67 -0.75 4.58 4.74 2oq0B1 CYS 164 HB2 0.11 -0.02 0.06 -0.04 2.97 3.08 2oq0B1 CYS 164 HB3 0.23 -0.06 0.06 -0.04 2.97 3.15 2oq0B1 HIS 165 H 0.21 0.51 -0.62 -0.55 8.41 7.96 2oq0B1 HIS 165 HA 0.11 0.04 0.58 -0.75 4.63 4.59 2oq0B1 HIS 165 HB2 0.05 0.01 -0.11 -0.04 3.26 3.17 2oq0B1 HIS 165 HB3 0.06 0.17 -0.06 -0.04 3.20 3.33 2oq0B1 HIS 165 HD2 0.03 -0.02 -0.16 -0.04 6.97 6.77 2oq0B1 HIS 165 HE1 -0.02 0.23 -0.29 -0.04 7.75 7.64 2oq0B1 ASN 166 H -0.17 0.08 0.03 -0.55 8.53 7.93 2oq0B1 ASN 166 HA -0.19 -0.01 0.20 -0.75 4.76 4.01 2oq0B1 ASN 166 HB2 -1.10 -0.04 -0.29 -0.04 2.88 1.40 2oq0B1 ASN 166 HB3 -0.32 0.16 -0.08 -0.04 2.79 2.50 2oq0B1 ASN 166 HD21 -0.06 -0.05 -0.03 -0.04 7.03 6.86 2oq0B1 ASN 166 HD22 -0.09 0.02 -0.05 -0.04 7.74 7.57 2oq0B1 ILE 167 H 0.17 0.04 -0.31 -0.55 8.25 7.60 2oq0B1 ILE 167 HA 0.02 0.13 0.37 -0.75 4.18 3.95 2oq0B1 ILE 167 HB 0.04 -0.10 -0.09 -0.04 1.89 1.69 2oq0B1 ILE 167 HG12 -0.12 0.13 -0.02 -0.04 1.49 1.44 2oq0B1 ILE 167 HG13 -0.01 0.03 -0.02 -0.04 1.21 1.17 2oq0B1 ILE 167 HG23 -0.06 -0.00 -0.24 -0.04 0.93 0.59 2oq0B1 ILE 167 HD13 0.05 0.11 -0.24 -0.04 0.88 0.76 2oq0B1 PRO 168 HA 0.01 0.04 0.52 -0.51 4.44 4.51 2oq0B1 PRO 168 HB2 0.01 -0.02 0.03 -0.04 2.28 2.26 2oq0B1 PRO 168 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2oq0B1 PRO 168 HG2 0.01 -0.01 0.14 -0.04 2.03 2.14 2oq0B1 PRO 168 HG3 0.02 0.01 0.11 -0.04 2.03 2.13 2oq0B1 PRO 168 HD2 0.01 0.07 0.22 -0.04 3.68 3.94 2oq0B1 PRO 168 HD3 0.01 0.19 0.22 -0.04 3.65 4.04 2oq0B1 CYS 169 H 0.02 0.31 0.23 -0.55 8.50 8.51 2oq0B1 CYS 169 HA 0.01 0.02 0.36 -0.75 4.58 4.21 2oq0B1 CYS 169 HB2 0.01 -0.03 0.02 -0.04 2.97 2.93 2oq0B1 CYS 169 HB3 -0.00 0.20 -0.14 -0.04 2.97 2.99 2oq0B1 GLU 170 H 0.01 0.26 0.15 -0.55 8.60 8.48 2oq0B1 GLU 170 HA 0.01 0.10 0.46 -0.75 4.29 4.10 2oq0B1 GLU 170 HB2 -0.00 -0.05 0.15 -0.04 2.09 2.14 2oq0B1 GLU 170 HB3 0.00 0.10 0.05 -0.04 1.99 2.10 2oq0B1 GLU 170 HG2 0.00 -0.06 -0.22 -0.04 2.34 2.02 2oq0B1 GLU 170 HG3 0.00 0.04 -0.11 -0.04 2.34 2.23 2oq0B1 GLU 171 H -0.01 0.08 0.11 -0.55 8.60 8.24 2oq0B1 GLU 171 HA 0.00 0.20 0.24 -0.75 4.29 3.98 2oq0B1 GLU 171 HB2 -0.04 -0.06 0.14 -0.04 2.09 2.09 2oq0B1 GLU 171 HB3 -0.02 -0.07 0.13 -0.04 1.99 1.99 2oq0B1 GLU 171 HG2 -0.00 0.05 0.06 -0.04 2.34 2.41 2oq0B1 GLU 171 HG3 -0.09 0.42 0.15 -0.04 2.34 2.77 2oq0B1 GLY 172 H 0.02 0.67 0.31 -0.55 8.43 8.89 2oq0B1 GLY 172 HA2 0.02 -0.03 0.39 -0.51 4.01 3.88 2oq0B1 GLY 172 HA3 0.01 0.07 0.80 -0.51 4.01 4.38 2oq0B1 ASP 173 H 0.01 0.50 -0.19 -0.55 8.40 8.16 2oq0B1 ASP 173 HA -0.00 -0.02 0.55 -0.75 4.63 4.40 2oq0B1 ASP 173 HB2 0.00 0.18 0.19 -0.04 2.71 3.05 2oq0B1 ASP 173 HB3 -0.01 0.02 -0.06 -0.04 2.70 2.60 2oq0B1 LYS 174 H -0.01 0.09 0.20 -0.55 8.42 8.14 2oq0B1 LYS 174 HA -0.01 0.28 0.63 -0.75 4.32 4.47 2oq0B1 LYS 174 HB2 -0.03 -0.10 0.13 -0.04 1.87 1.83 2oq0B1 LYS 174 HB3 -0.05 -0.02 -0.00 -0.04 1.79 1.68 2oq0B1 LYS 174 HG2 -0.01 0.14 -0.09 -0.04 1.46 1.46 2oq0B1 LYS 174 HG3 -0.02 -0.02 0.05 -0.04 1.46 1.44 2oq0B1 LYS 174 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.53 2oq0B1 LYS 174 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.57 2oq0B1 LYS 174 HE2 -0.02 0.05 -0.01 -0.04 2.99 2.97 2oq0B1 LYS 174 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.90 2oq0B1 LEU 175 H -0.02 0.96 0.39 -0.55 8.37 9.15 2oq0B1 LEU 175 HA -0.08 0.19 0.99 -0.75 4.35 4.70 2oq0B1 LEU 175 HB2 -0.10 -0.04 0.06 -0.04 1.64 1.52 2oq0B1 LEU 175 HB3 -0.20 -0.01 -0.10 -0.04 1.64 1.29 2oq0B1 LEU 175 HG -0.05 0.17 -0.05 -0.04 1.64 1.67 2oq0B1 LEU 175 HD13 -0.25 -0.03 -0.16 -0.04 0.93 0.45 2oq0B1 LEU 175 HD23 -0.10 -0.01 -0.25 -0.04 0.89 0.49 2oq0B1 GLN 176 H -0.08 0.89 0.36 -0.55 8.47 9.10 2oq0B1 GLN 176 HA -0.17 0.23 1.20 -0.75 4.36 4.87 2oq0B1 GLN 176 HB2 -0.06 -0.09 0.02 -0.04 2.15 1.98 2oq0B1 GLN 176 HB3 0.05 -0.02 0.05 -0.04 2.02 2.06 2oq0B1 GLN 176 HG2 -0.71 0.07 -0.25 -0.04 2.40 1.47 2oq0B1 GLN 176 HG3 -0.28 0.01 -0.10 -0.04 2.39 1.99 2oq0B1 GLN 176 HE21 0.02 -0.02 -0.09 -0.04 6.97 6.84 2oq0B1 GLN 176 HE22 -0.32 0.05 -0.12 -0.04 7.69 7.26 2oq0B1 LEU 177 H -0.23 0.84 0.39 -0.55 8.37 8.82 2oq0B1 LEU 177 HA -0.10 0.21 0.90 -0.75 4.35 4.61 2oq0B1 LEU 177 HB2 -0.16 0.01 0.07 -0.04 1.64 1.52 2oq0B1 LEU 177 HB3 -0.51 0.01 -0.14 -0.04 1.64 0.96 2oq0B1 LEU 177 HG -0.74 0.03 -0.14 -0.04 1.64 0.75 2oq0B1 LEU 177 HD13 -0.12 -0.05 -0.41 -0.04 0.93 0.31 2oq0B1 LEU 177 HD23 -0.77 -0.01 -0.18 -0.04 0.89 -0.11 2oq0B1 PHE 178 H 0.32 0.73 0.34 -0.55 8.34 9.17 2oq0B1 PHE 178 HA -0.34 0.08 0.97 -0.75 4.62 4.57 2oq0B1 PHE 178 HB2 -0.10 0.00 0.20 -0.04 3.15 3.20 2oq0B1 PHE 178 HB3 -0.75 0.03 0.02 -0.04 3.06 2.32 2oq0B1 PHE 178 HD2 0.13 0.08 -0.17 -0.04 7.28 7.27 2oq0B1 PHE 178 HE2 0.15 -0.01 -0.20 -0.04 7.38 7.29 2oq0B1 PHE 178 HZ 0.15 -0.02 -0.14 -0.04 7.32 7.26 2oq0B1 CYS 179 H -1.48 0.17 0.08 -0.55 8.50 6.72 2oq0B1 CYS 179 HA -0.64 0.01 0.21 -0.75 4.58 3.40 2oq0B1 CYS 179 HB2 -0.29 -0.06 -0.33 -0.04 2.97 2.25 2oq0B1 CYS 179 HB3 -0.06 0.19 -0.28 -0.04 2.97 2.78 2oq0B1 PHE 180 H 0.04 0.59 0.18 -0.55 8.34 8.59 2oq0B1 PHE 180 HA -0.06 0.16 0.85 -0.75 4.62 4.82 2oq0B1 PHE 180 HB2 -0.10 0.06 -0.03 -0.04 3.15 3.04 2oq0B1 PHE 180 HB3 -0.06 -0.04 -0.17 -0.04 3.06 2.75 2oq0B1 PHE 180 HD2 -0.10 -0.05 -0.57 -0.04 7.28 6.51 2oq0B1 PHE 180 HE2 -0.04 0.12 -0.13 -0.04 7.38 7.29 2oq0B1 PHE 180 HZ -0.09 -0.01 -0.18 -0.04 7.32 7.01 2oq0B1 ARG 181 H 0.04 0.59 0.26 -0.55 8.46 8.80 2oq0B1 ARG 181 HA 0.06 0.26 0.84 -0.75 4.34 4.74 2oq0B1 ARG 181 HB2 0.02 -0.02 0.01 -0.04 1.90 1.87 2oq0B1 ARG 181 HB3 0.02 0.02 0.14 -0.04 1.80 1.94 2oq0B1 ARG 181 HG2 0.02 -0.08 -0.09 -0.04 1.67 1.49 2oq0B1 ARG 181 HG3 0.04 0.08 -0.33 -0.04 1.67 1.41 2oq0B1 ARG 181 HD2 0.04 -0.09 -0.00 -0.04 3.22 3.13 2oq0B1 ARG 181 HD3 0.05 0.22 -0.13 -0.04 3.22 3.32 2oq0B1 LEU 182 H 0.05 0.74 0.21 -0.55 8.37 8.83 2oq0B1 LEU 182 HA 0.03 0.24 0.75 -0.75 4.35 4.62 2oq0B1 LEU 182 HB2 0.03 -0.04 -0.06 -0.04 1.64 1.54 2oq0B1 LEU 182 HB3 0.04 -0.09 0.11 -0.04 1.64 1.66 2oq0B1 LEU 182 HG 0.01 0.11 -0.05 -0.04 1.64 1.67 2oq0B1 LEU 182 HD13 -0.00 0.01 -0.14 -0.04 0.93 0.77 2oq0B1 LEU 182 HD23 0.03 0.01 -0.45 -0.04 0.89 0.45 2oq0B1 ARG 183 H 0.03 0.81 0.41 -0.55 8.46 9.17 2oq0B1 ARG 183 HA 0.03 0.06 0.91 -0.75 4.34 4.59 2oq0B1 ARG 183 HB2 0.03 0.02 -0.06 -0.04 1.90 1.84 2oq0B1 ARG 183 HB3 0.02 -0.03 0.05 -0.04 1.80 1.80 2oq0B1 ARG 183 HG2 0.03 0.04 -0.50 -0.04 1.67 1.20 2oq0B1 ARG 183 HG3 0.02 -0.03 -0.11 -0.04 1.67 1.51 2oq0B1 ARG 183 HD2 0.02 -0.05 0.05 -0.04 3.22 3.20 2oq0B1 ARG 183 HD3 0.03 0.11 0.00 -0.04 3.22 3.32 2oq0B1 LYS 184 H 0.02 0.13 0.15 -0.55 8.42 8.16 2oq0B1 LYS 184 HA 0.03 0.25 0.75 -0.75 4.32 4.60 2oq0B1 LYS 184 HB2 0.02 -0.10 0.09 -0.04 1.87 1.84 2oq0B1 LYS 184 HB3 0.02 0.17 -0.11 -0.04 1.79 1.83 2oq0B1 LYS 184 HG2 0.03 -0.15 -0.09 -0.04 1.46 1.20 2oq0B1 LYS 184 HG3 0.02 0.01 -0.05 -0.04 1.46 1.40 2oq0B1 LYS 184 HD2 0.04 0.07 -0.32 -0.04 1.69 1.44 2oq0B1 LYS 184 HD3 0.04 -0.04 -0.43 -0.04 1.68 1.21 2oq0B1 LYS 184 HE2 0.04 0.18 -0.16 -0.04 2.99 3.01 2oq0B1 LYS 184 HE3 0.03 -0.16 -0.08 -0.04 2.99 2.74 2oq0B1 LYS 185 H 0.02 0.37 -0.00 -0.55 8.42 8.25 2oq0B1 LYS 185 HA 0.01 0.06 0.52 -0.75 4.32 4.16 2oq0B1 LYS 185 HB2 0.01 0.03 -0.06 -0.04 1.87 1.81 2oq0B1 LYS 185 HB3 0.01 0.05 0.08 -0.04 1.79 1.89 2oq0B1 LYS 185 HG2 0.00 -0.03 -0.12 -0.04 1.46 1.27 2oq0B1 LYS 185 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2oq0B1 LYS 185 HD2 0.01 0.01 -0.04 -0.04 1.69 1.62 2oq0B1 LYS 185 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 2oq0B1 LYS 185 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2oq0B1 LYS 185 HE3 0.00 -0.02 -0.03 -0.04 2.99 2.91 2oq0B1 ASN 186 H 0.00 0.11 0.01 -0.55 8.53 8.10 2oq0B1 ASN 186 HA -0.00 0.01 0.30 -0.75 4.76 4.31 2oq0B1 ASN 186 HB2 -0.02 0.27 0.21 -0.04 2.88 3.30 2oq0B1 ASN 186 HB3 -0.02 -0.08 0.23 -0.04 2.79 2.89 2oq0B1 ASN 186 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 2oq0B1 ASN 186 HD22 -0.01 0.06 -0.06 -0.04 7.74 7.69 2oq0B1 GLN 187 H -0.03 0.08 0.13 -0.55 8.47 8.11 2oq0B1 GLN 187 HA -0.01 0.22 0.71 -0.75 4.36 4.53 2oq0B1 GLN 187 HB2 -0.03 -0.05 0.13 -0.04 2.15 2.16 2oq0B1 GLN 187 HB3 -0.03 0.08 0.12 -0.04 2.02 2.15 2oq0B1 GLN 187 HG2 -0.01 -0.08 -0.11 -0.04 2.40 2.16 2oq0B1 GLN 187 HG3 -0.01 -0.03 0.01 -0.04 2.39 2.32 2oq0B1 GLN 187 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 2oq0B1 GLN 187 HE22 -0.00 -0.06 -0.06 -0.04 7.69 7.53 2oq0B1 SER 189 HA 0.08 -0.00 0.22 -0.75 4.49 4.03 2oq0B1 SER 189 HB2 0.01 -0.14 -0.19 -0.04 3.95 3.59 2oq0B1 SER 189 HB3 0.02 -0.04 -0.10 -0.04 3.93 3.76 2oq0B1 LYS 190 H 0.04 0.59 0.31 -0.55 8.42 8.81 2oq0B1 LYS 190 HA -0.01 0.26 0.44 -0.75 4.32 4.26 2oq0B1 LYS 190 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 2oq0B1 LYS 190 HB3 0.03 0.07 0.15 -0.04 1.79 2.00 2oq0B1 LYS 190 HG2 0.03 -0.02 -0.15 -0.04 1.46 1.28 2oq0B1 LYS 190 HG3 0.03 -0.07 -0.21 -0.04 1.46 1.18 2oq0B1 LYS 190 HD2 0.02 -0.07 -0.16 -0.04 1.69 1.45 2oq0B1 LYS 190 HD3 0.03 -0.05 -0.15 -0.04 1.68 1.47 2oq0B1 LYS 190 HE2 0.02 0.01 -0.07 -0.04 2.99 2.91 2oq0B1 LYS 190 HE3 0.02 0.11 -0.05 -0.04 2.99 3.03 2oq0B1 LEU 191 H -0.02 0.66 0.33 -0.55 8.37 8.79 2oq0B1 LEU 191 HA 0.06 0.27 0.80 -0.75 4.35 4.73 2oq0B1 LEU 191 HB2 -0.10 -0.06 0.11 -0.04 1.64 1.55 2oq0B1 LEU 191 HB3 0.05 -0.04 -0.13 -0.04 1.64 1.47 2oq0B1 LEU 191 HG -0.19 0.08 -0.19 -0.04 1.64 1.30 2oq0B1 LEU 191 HD13 -0.39 -0.02 -0.20 -0.04 0.93 0.28 2oq0B1 LEU 191 HD23 -0.05 0.02 -0.34 -0.04 0.89 0.48 2oq0B1 ILE 192 H 0.14 0.56 0.28 -0.55 8.25 8.68 2oq0B1 ILE 192 HA 0.12 0.08 0.92 -0.75 4.18 4.55 2oq0B1 ILE 192 HB 0.03 -0.01 0.13 -0.04 1.89 2.00 2oq0B1 ILE 192 HG12 0.05 0.14 -0.14 -0.04 1.49 1.51 2oq0B1 ILE 192 HG13 0.03 -0.05 -0.10 -0.04 1.21 1.05 2oq0B1 ILE 192 HG23 0.01 0.05 -0.06 -0.04 0.93 0.89 2oq0B1 ILE 192 HD13 0.05 0.01 -0.29 -0.04 0.88 0.60 2oq0B1 SER 193 H 0.04 0.46 0.32 -0.55 8.46 8.74 2oq0B1 SER 193 HA -0.93 0.04 0.52 -0.75 4.49 3.37 2oq0B1 SER 193 HB2 -0.42 0.08 0.15 -0.04 3.95 3.72 2oq0B1 SER 193 HB3 -0.20 0.06 0.21 -0.04 3.93 3.95 2oq0B1 GLU 194 H -0.32 0.21 0.18 -0.55 8.60 8.12 2oq0B1 GLU 194 HA -0.08 0.17 0.61 -0.75 4.29 4.23 2oq0B1 GLU 194 HB2 -0.10 0.09 0.08 -0.04 2.09 2.13 2oq0B1 GLU 194 HB3 -0.08 0.02 0.14 -0.04 1.99 2.03 2oq0B1 GLU 194 HG2 -0.04 0.00 0.01 -0.04 2.34 2.27 2oq0B1 GLU 194 HG3 -0.07 0.07 -0.35 -0.04 2.34 1.95 2oq0B1 HIS 196 HA -0.18 -0.03 0.25 -0.75 4.63 3.91 2oq0B1 HIS 196 HB2 0.01 -0.02 -0.02 -0.04 3.26 3.20 2oq0B1 HIS 196 HB3 -0.03 -0.01 0.06 -0.04 3.20 3.18 2oq0B1 HIS 196 HD2 -1.25 0.02 -0.04 -0.04 6.97 5.66 2oq0B1 HIS 196 HE1 0.01 -0.02 -0.03 -0.04 7.75 7.67 2oq0B1 SER 197 H -0.02 0.40 -0.80 -0.55 8.46 7.49 2oq0B1 SER 197 HA -0.00 0.26 0.50 -0.75 4.49 4.49 2oq0B1 SER 197 HB2 -0.38 -0.00 0.17 -0.04 3.95 3.70 2oq0B1 SER 197 HB3 -0.97 -0.03 0.05 -0.04 3.93 2.94 2oq0B1 PHE 198 H 0.17 0.49 0.34 -0.55 8.34 8.78 2oq0B1 PHE 198 HA -0.29 0.10 0.63 -0.75 4.62 4.30 2oq0B1 PHE 198 HB2 -1.00 0.13 -0.25 -0.04 3.15 1.99 2oq0B1 PHE 198 HB3 -0.15 -0.08 0.00 -0.04 3.06 2.79 2oq0B1 PHE 198 HD2 -0.63 -0.01 -0.03 -0.04 7.28 6.57 2oq0B1 PHE 198 HE2 -0.07 -0.06 -0.02 -0.04 7.38 7.19 2oq0B1 PHE 198 HZ 0.01 -0.04 -0.03 -0.04 7.32 7.21 2oq0B1 ILE 199 H -0.75 0.32 0.14 -0.55 8.25 7.41 2oq0B1 ILE 199 HA -0.15 0.35 0.87 -0.75 4.18 4.50 2oq0B1 ILE 199 HB 0.10 -0.00 -0.20 -0.04 1.89 1.75 2oq0B1 ILE 199 HG12 -0.34 -0.02 -0.19 -0.04 1.49 0.91 2oq0B1 ILE 199 HG13 -0.26 0.08 -0.14 -0.04 1.21 0.85 2oq0B1 ILE 199 HG23 -0.12 0.00 -0.06 -0.04 0.93 0.71 2oq0B1 ILE 199 HD13 -0.61 -0.01 -0.15 -0.04 0.88 0.07 2oq0B1 GLN 200 H -0.18 0.49 0.25 -0.55 8.47 8.48 2oq0B1 GLN 200 HA -0.21 0.13 0.78 -0.75 4.36 4.30 2oq0B1 GLN 200 HB2 0.02 -0.00 -0.09 -0.04 2.15 2.03 2oq0B1 GLN 200 HB3 0.06 0.02 -0.20 -0.04 2.02 1.86 2oq0B1 GLN 200 HG2 0.02 0.03 0.06 -0.04 2.40 2.47 2oq0B1 GLN 200 HG3 -0.02 -0.00 -0.10 -0.04 2.39 2.23 2oq0B1 GLN 200 HE21 0.22 -0.02 0.04 -0.04 6.97 7.17 2oq0B1 GLN 200 HE22 0.46 0.00 -0.00 -0.04 7.69 8.11 2oq0B1 ILE 201 H -0.05 0.16 0.16 -0.55 8.25 7.96 2oq0B1 ILE 201 HA -0.04 0.17 0.80 -0.75 4.18 4.35 2oq0B1 ILE 201 HB -0.01 -0.05 0.14 -0.04 1.89 1.94 2oq0B1 ILE 201 HG12 -0.02 -0.04 0.08 -0.04 1.49 1.46 2oq0B1 ILE 201 HG13 -0.03 0.03 0.13 -0.04 1.21 1.29 2oq0B1 ILE 201 HG23 -0.01 0.04 0.03 -0.04 0.93 0.95 2oq0B1 ILE 201 HD13 -0.00 0.00 0.04 -0.04 0.88 0.87 2oq0B1 LYS 202 H -0.02 0.69 0.30 -0.55 8.42 8.83 2oq0B1 LYS 202 HA 0.03 -0.00 0.31 -0.75 4.32 3.90 2oq0B1 LYS 202 HB2 -0.04 0.02 -0.06 -0.04 1.87 1.76 2oq0B1 LYS 202 HB3 -0.02 -0.01 -0.01 -0.04 1.79 1.71 2oq0B1 LYS 202 HG2 0.01 -0.15 0.05 -0.04 1.46 1.33 2oq0B1 LYS 202 HG3 -0.03 0.02 -0.03 -0.04 1.46 1.37 2oq0B1 LYS 202 HD2 -0.05 0.01 -0.06 -0.04 1.69 1.55 2oq0B1 LYS 202 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.49 2oq0B1 LYS 202 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2oq0B1 LYS 202 HE3 -0.05 0.05 -0.03 -0.04 2.99 2.92 2oq0B1 LYS 203 H 0.05 0.10 0.07 -0.55 8.42 8.09 2oq0B1 LYS 203 HA 0.03 0.15 0.39 -0.75 4.32 4.14 2oq0B1 LYS 203 HB2 0.04 0.00 0.09 -0.04 1.87 1.97 2oq0B1 LYS 203 HB3 0.04 0.01 0.08 -0.04 1.79 1.87 2oq0B1 LYS 203 HG2 0.09 -0.01 0.08 -0.04 1.46 1.58 2oq0B1 LYS 203 HG3 0.08 0.02 0.05 -0.04 1.46 1.57 2oq0B1 LYS 203 HD2 0.05 -0.02 0.02 -0.04 1.69 1.69 2oq0B1 LYS 203 HD3 0.06 0.09 -0.06 -0.04 1.68 1.73 2oq0B1 LYS 203 HE2 0.07 0.00 0.02 -0.04 2.99 3.04 2oq0B1 LYS 203 HE3 0.11 0.00 0.03 -0.04 2.99 3.09