============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 5 1.000 46.422 40.175 38.478 -99.200 -91.000 PHE 13 1.000 33.057 51.252 34.615 -99.200 -91.000 PHE 21 1.000 44.901 48.648 28.482 -99.200 -91.000 TRP 26 1.040 49.201 46.875 26.436 -99.200 -91.000 TRP6 26 1.020 49.647 47.929 28.516 -99.200 -91.000 PHE 74 1.000 51.523 37.405 32.578 -99.200 -91.000 TRP 101 1.040 26.416 48.668 55.072 -99.200 -91.000 TRP6 101 1.020 26.344 50.116 56.944 -99.200 -91.000 TYR 113 0.840 43.401 40.867 50.942 -99.200 -91.000 HIS 125 0.900 57.132 47.917 32.780 -99.200 -91.000 TRP 141 1.040 31.477 64.952 43.767 -99.200 -91.000 TRP6 141 1.020 32.188 67.095 44.455 -99.200 -91.000 TYR 143 0.840 25.303 59.020 45.990 -99.200 -91.000 HIS 147 0.900 24.722 52.921 52.720 -99.200 -91.000 TYR 149 0.840 30.083 52.307 44.978 -99.200 -91.000 PHE 155 1.000 41.423 52.041 51.873 -99.200 -91.000 PHE 159 1.000 46.366 51.674 48.774 -99.200 -91.000 HIS 186 0.900 22.802 60.528 24.260 -99.200 -91.000 PHE 198 1.000 45.640 51.758 24.491 -99.200 -91.000 TRP 199 1.040 45.208 59.992 26.663 -99.200 -91.000 TRP6 199 1.020 45.161 61.458 28.519 -99.200 -91.000 HIS 205 0.900 57.426 63.307 30.812 -99.200 -91.000 TRP 219 1.040 28.769 67.744 41.782 -99.200 -91.000 TRP6 219 1.020 30.000 68.434 39.877 -99.200 -91.000 PHE 222 1.000 24.583 72.858 49.980 -99.200 -91.000 HIS 225 0.900 12.698 65.967 57.192 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwqB1 SER 2 HA -0.09 -0.09 0.20 -0.75 4.49 3.75 2nwqB1 SER 2 HB2 -0.08 -0.03 -0.09 -0.04 3.95 3.72 2nwqB1 SER 2 HB3 -0.06 -0.06 0.05 -0.04 3.93 3.82 2nwqB1 SER 3 H -0.22 0.11 0.07 -0.55 8.46 7.87 2nwqB1 SER 3 HA -0.70 0.18 0.82 -0.75 4.49 4.03 2nwqB1 SER 3 HB2 -0.66 -0.00 0.20 -0.04 3.95 3.45 2nwqB1 SER 3 HB3 -2.61 0.01 0.05 -0.04 3.93 1.33 2nwqB1 THR 4 H -0.13 0.30 0.19 -0.55 8.28 8.09 2nwqB1 THR 4 HA 0.28 0.24 0.93 -0.75 4.39 5.09 2nwqB1 THR 4 HB 0.50 -0.03 -0.01 -0.04 4.32 4.74 2nwqB1 THR 4 HG23 -0.02 0.03 -0.16 -0.04 1.22 1.03 2nwqB1 LEU 5 H 0.33 0.76 0.31 -0.55 8.37 9.22 2nwqB1 LEU 5 HA 0.22 0.25 0.98 -0.75 4.35 5.04 2nwqB1 LEU 5 HB2 0.34 0.05 -0.21 -0.04 1.64 1.78 2nwqB1 LEU 5 HB3 0.16 0.03 -0.07 -0.04 1.64 1.72 2nwqB1 LEU 5 HG -0.14 -0.08 -0.47 -0.04 1.64 0.91 2nwqB1 LEU 5 HD13 -0.23 0.02 -0.25 -0.04 0.93 0.43 2nwqB1 LEU 5 HD23 -1.05 -0.01 -0.19 -0.04 0.89 -0.40 2nwqB1 PHE 6 H 0.18 0.69 0.30 -0.55 8.34 8.95 2nwqB1 PHE 6 HA -0.08 0.17 0.94 -0.75 4.62 4.89 2nwqB1 PHE 6 HB2 -0.04 0.08 0.07 -0.04 3.15 3.21 2nwqB1 PHE 6 HB3 -0.03 -0.05 0.19 -0.04 3.06 3.13 2nwqB1 PHE 6 HD2 -0.09 -0.00 -0.22 -0.04 7.28 6.93 2nwqB1 PHE 6 HE2 -0.05 -0.05 -0.16 -0.04 7.38 7.08 2nwqB1 PHE 6 HZ -0.03 -0.06 -0.17 -0.04 7.32 7.02 2nwqB1 ILE 7 H -0.29 0.72 0.33 -0.55 8.25 8.45 2nwqB1 ILE 7 HA 0.05 0.23 1.10 -0.75 4.18 4.81 2nwqB1 ILE 7 HB -0.08 -0.08 0.15 -0.04 1.89 1.84 2nwqB1 ILE 7 HG12 -0.11 0.04 -0.20 -0.04 1.49 1.18 2nwqB1 ILE 7 HG13 -0.09 0.04 -0.44 -0.04 1.21 0.67 2nwqB1 ILE 7 HG23 0.00 0.00 -0.17 -0.04 0.93 0.73 2nwqB1 ILE 7 HD13 -0.06 0.01 -0.20 -0.04 0.88 0.58 2nwqB1 THR 8 H 0.12 0.56 0.30 -0.55 8.28 8.71 2nwqB1 THR 8 HA 0.07 0.05 0.83 -0.75 4.39 4.59 2nwqB1 THR 8 HB 0.10 -0.06 0.13 -0.04 4.32 4.44 2nwqB1 THR 8 HG23 0.26 0.08 0.00 -0.04 1.22 1.52 2nwqB1 GLY 9 H 0.02 0.11 0.15 -0.55 8.43 8.17 2nwqB1 GLY 9 HA2 0.00 -0.08 0.41 -0.51 4.01 3.84 2nwqB1 GLY 9 HA3 0.02 0.03 0.44 -0.51 4.01 3.99 2nwqB1 ALA 10 H -0.02 0.84 0.21 -0.55 8.40 8.88 2nwqB1 ALA 10 HA 0.00 0.10 0.05 -0.75 4.34 3.74 2nwqB1 ALA 10 HB3 -0.04 0.05 -0.02 -0.04 1.41 1.36 2nwqB1 THR 11 H -0.01 -0.01 -0.43 -0.55 8.28 7.27 2nwqB1 THR 11 HA -0.01 0.22 0.77 -0.75 4.39 4.62 2nwqB1 THR 11 HB -0.01 0.02 0.09 -0.04 4.32 4.37 2nwqB1 THR 11 HG23 -0.01 0.01 -0.30 -0.04 1.22 0.87 2nwqB1 SER 12 H -0.01 0.45 -0.16 -0.55 8.46 8.20 2nwqB1 SER 12 HA -0.04 0.14 0.90 -0.75 4.49 4.74 2nwqB1 SER 12 HB2 -0.01 -0.01 0.17 -0.04 3.95 4.06 2nwqB1 SER 12 HB3 -0.04 0.11 0.04 -0.04 3.93 4.00 2nwqB1 GLY 13 H -0.11 0.14 0.16 -0.55 8.43 8.07 2nwqB1 GLY 13 HA2 -0.34 0.05 0.37 -0.51 4.01 3.58 2nwqB1 GLY 13 HA3 -0.35 0.11 0.48 -0.51 4.01 3.74 2nwqB1 PHE 14 H -0.25 0.28 0.23 -0.55 8.34 8.05 2nwqB1 PHE 14 HA 0.02 0.03 0.56 -0.75 4.62 4.48 2nwqB1 PHE 14 HB2 0.04 0.13 0.02 -0.04 3.15 3.30 2nwqB1 PHE 14 HB3 0.04 -0.00 0.11 -0.04 3.06 3.16 2nwqB1 PHE 14 HD2 0.03 0.02 0.00 -0.04 7.28 7.29 2nwqB1 PHE 14 HE2 0.04 0.03 -0.09 -0.04 7.38 7.32 2nwqB1 PHE 14 HZ 0.03 0.05 -0.07 -0.04 7.32 7.29 2nwqB1 GLY 15 H 0.04 0.46 -0.27 -0.55 8.43 8.13 2nwqB1 GLY 15 HA2 0.07 0.07 0.26 -0.51 4.01 3.90 2nwqB1 GLY 15 HA3 0.04 0.27 0.23 -0.51 4.01 4.03 2nwqB1 GLU 16 H 0.03 0.10 -0.32 -0.55 8.60 7.86 2nwqB1 GLU 16 HA 0.02 0.21 0.52 -0.75 4.29 4.29 2nwqB1 GLU 16 HB2 0.01 0.08 0.11 -0.04 2.09 2.25 2nwqB1 GLU 16 HB3 0.02 -0.06 0.01 -0.04 1.99 1.92 2nwqB1 GLU 16 HG2 0.02 -0.03 -0.25 -0.04 2.34 2.04 2nwqB1 GLU 16 HG3 0.01 0.04 0.03 -0.04 2.34 2.38 2nwqB1 ALA 17 H 0.07 0.10 -0.28 -0.55 8.40 7.74 2nwqB1 ALA 17 HA 0.04 0.04 0.34 -0.75 4.34 4.01 2nwqB1 ALA 17 HB3 0.08 0.03 -0.09 -0.04 1.41 1.39 2nwqB1 CYS 18 H 0.10 0.36 -0.35 -0.55 8.50 8.06 2nwqB1 CYS 18 HA 0.18 0.02 0.44 -0.75 4.58 4.47 2nwqB1 CYS 18 HB2 0.08 0.10 0.06 -0.04 2.97 3.17 2nwqB1 CYS 18 HB3 0.09 0.04 -0.08 -0.04 2.97 2.98 2nwqB1 ALA 19 H 0.06 0.38 -0.19 -0.55 8.40 8.09 2nwqB1 ALA 19 HA 0.06 0.08 0.38 -0.75 4.34 4.10 2nwqB1 ALA 19 HB3 0.02 0.02 0.07 -0.04 1.41 1.47 2nwqB1 ARG 20 H 0.04 0.54 -0.12 -0.55 8.46 8.38 2nwqB1 ARG 20 HA 0.02 0.05 0.36 -0.75 4.34 4.02 2nwqB1 ARG 20 HB2 0.01 0.02 0.11 -0.04 1.90 2.00 2nwqB1 ARG 20 HB3 -0.00 -0.02 -0.01 -0.04 1.80 1.73 2nwqB1 ARG 20 HG2 0.01 0.00 -0.01 -0.04 1.67 1.63 2nwqB1 ARG 20 HG3 0.02 0.20 0.02 -0.04 1.67 1.87 2nwqB1 ARG 20 HD2 0.01 -0.08 -0.09 -0.04 3.22 3.02 2nwqB1 ARG 20 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 2nwqB1 ARG 21 H 0.01 0.51 -0.15 -0.55 8.46 8.29 2nwqB1 ARG 21 HA -0.17 -0.01 0.33 -0.75 4.34 3.74 2nwqB1 ARG 21 HB2 -0.09 -0.05 0.07 -0.04 1.90 1.79 2nwqB1 ARG 21 HB3 -0.05 0.08 0.10 -0.04 1.80 1.89 2nwqB1 ARG 21 HG2 -0.28 -0.01 -0.28 -0.04 1.67 1.05 2nwqB1 ARG 21 HG3 -0.77 0.08 -0.25 -0.04 1.67 0.68 2nwqB1 ARG 21 HD2 -0.35 -0.01 0.04 -0.04 3.22 2.86 2nwqB1 ARG 21 HD3 -0.25 -0.08 -0.06 -0.04 3.22 2.79 2nwqB1 PHE 22 H 0.20 0.56 -0.17 -0.55 8.34 8.38 2nwqB1 PHE 22 HA -0.15 0.06 0.43 -0.75 4.62 4.20 2nwqB1 PHE 22 HB2 -0.13 0.11 0.05 -0.04 3.15 3.14 2nwqB1 PHE 22 HB3 -0.27 -0.00 -0.05 -0.04 3.06 2.69 2nwqB1 PHE 22 HD2 -1.33 0.13 -0.00 -0.04 7.28 6.03 2nwqB1 PHE 22 HE2 -0.79 0.01 -0.11 -0.04 7.38 6.45 2nwqB1 PHE 22 HZ -0.25 0.19 -0.33 -0.04 7.32 6.88 2nwqB1 ALA 23 H 0.09 0.40 -0.37 -0.55 8.40 7.97 2nwqB1 ALA 23 HA 0.14 0.14 0.47 -0.75 4.34 4.33 2nwqB1 ALA 23 HB3 0.06 0.02 0.08 -0.04 1.41 1.52 2nwqB1 GLU 24 H -0.02 0.47 -0.09 -0.55 8.60 8.42 2nwqB1 GLU 24 HA 0.02 0.07 0.49 -0.75 4.29 4.11 2nwqB1 GLU 24 HB2 -0.03 -0.08 0.10 -0.04 2.09 2.04 2nwqB1 GLU 24 HB3 -0.05 0.02 0.11 -0.04 1.99 2.04 2nwqB1 GLU 24 HG2 -0.20 0.27 0.03 -0.04 2.34 2.39 2nwqB1 GLU 24 HG3 -0.11 -0.02 -0.20 -0.04 2.34 1.97 2nwqB1 ALA 25 H 0.01 0.20 -0.49 -0.55 8.40 7.58 2nwqB1 ALA 25 HA 0.11 0.07 0.66 -0.75 4.34 4.43 2nwqB1 ALA 25 HB3 0.22 -0.00 0.07 -0.04 1.41 1.67 2nwqB1 GLY 26 H 0.20 0.26 -0.44 -0.55 8.43 7.90 2nwqB1 GLY 26 HA2 0.17 0.13 0.29 -0.51 4.01 4.09 2nwqB1 GLY 26 HA3 0.17 0.00 0.43 -0.51 4.01 4.11 2nwqB1 TRP 27 H 0.66 0.32 -0.05 -0.55 7.97 8.35 2nwqB1 TRP 27 HA 0.13 0.14 0.74 -0.75 4.62 4.87 2nwqB1 TRP 27 HB2 0.27 -0.08 -0.08 -0.04 3.23 3.29 2nwqB1 TRP 27 HB3 0.16 0.05 -0.19 -0.04 3.23 3.21 2nwqB1 TRP 27 HD1 0.24 -0.00 -0.27 -0.04 7.22 7.15 2nwqB1 TRP 27 HE1 0.20 0.01 -0.05 -0.04 10.20 10.32 2nwqB1 TRP 27 HE3 0.04 -0.04 -0.52 -0.04 7.59 7.04 2nwqB1 TRP 27 HZ2 0.02 0.07 -0.03 -0.04 7.44 7.45 2nwqB1 TRP 27 HZ3 -0.06 -0.02 -0.18 -0.04 7.13 6.83 2nwqB1 TRP 27 HH2 0.04 0.12 -0.11 -0.04 7.19 7.20 2nwqB1 SER 28 H 0.21 0.42 0.35 -0.55 8.46 8.89 2nwqB1 SER 28 HA 0.20 0.17 0.77 -0.75 4.49 4.87 2nwqB1 SER 28 HB2 0.23 -0.05 0.09 -0.04 3.95 4.18 2nwqB1 SER 28 HB3 0.25 -0.04 -0.03 -0.04 3.93 4.07 2nwqB1 LEU 29 H 0.19 0.70 0.36 -0.55 8.37 9.08 2nwqB1 LEU 29 HA 0.11 0.29 0.88 -0.75 4.35 4.87 2nwqB1 LEU 29 HB2 0.08 0.05 0.11 -0.04 1.64 1.84 2nwqB1 LEU 29 HB3 0.00 -0.13 -0.14 -0.04 1.64 1.33 2nwqB1 LEU 29 HG 0.03 -0.10 -0.12 -0.04 1.64 1.41 2nwqB1 LEU 29 HD13 0.18 0.07 -0.38 -0.04 0.93 0.76 2nwqB1 LEU 29 HD23 0.09 0.04 -0.10 -0.04 0.89 0.88 2nwqB1 VAL 30 H -0.15 0.86 0.43 -0.55 8.24 8.82 2nwqB1 VAL 30 HA -0.29 0.24 0.75 -0.75 4.13 4.08 2nwqB1 VAL 30 HB -0.74 -0.09 0.20 -0.04 2.12 1.45 2nwqB1 VAL 30 HG13 -0.59 -0.01 -0.10 -0.04 0.97 0.23 2nwqB1 VAL 30 HG23 -0.96 0.03 -0.08 -0.04 0.95 -0.10 2nwqB1 LEU 31 H -0.23 0.60 0.18 -0.55 8.37 8.37 2nwqB1 LEU 31 HA -0.22 0.23 1.00 -0.75 4.35 4.61 2nwqB1 LEU 31 HB2 -0.09 -0.05 0.02 -0.04 1.64 1.48 2nwqB1 LEU 31 HB3 -0.08 -0.07 -0.05 -0.04 1.64 1.41 2nwqB1 LEU 31 HG -0.07 0.00 -0.34 -0.04 1.64 1.20 2nwqB1 LEU 31 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.71 2nwqB1 LEU 31 HD23 -0.06 0.05 -0.17 -0.04 0.89 0.67 2nwqB1 THR 32 H -0.17 0.59 0.38 -0.55 8.28 8.53 2nwqB1 THR 32 HA -0.09 0.54 1.26 -0.75 4.39 5.35 2nwqB1 THR 32 HB -0.00 0.05 0.13 -0.04 4.32 4.45 2nwqB1 THR 32 HG23 -0.13 0.06 -0.13 -0.04 1.22 0.98 2nwqB1 GLY 33 H -0.02 0.59 0.40 -0.55 8.43 8.85 2nwqB1 GLY 33 HA2 -0.01 -0.08 0.58 -0.51 4.01 4.00 2nwqB1 GLY 33 HA3 -0.02 0.05 0.30 -0.51 4.01 3.84 2nwqB1 ARG 34 H 0.00 0.09 0.16 -0.55 8.46 8.16 2nwqB1 ARG 34 HA 0.00 0.16 0.59 -0.75 4.34 4.33 2nwqB1 ARG 34 HB2 0.00 -0.04 0.13 -0.04 1.90 1.95 2nwqB1 ARG 34 HB3 0.00 0.04 -0.05 -0.04 1.80 1.75 2nwqB1 ARG 34 HG2 0.01 0.01 -0.12 -0.04 1.67 1.53 2nwqB1 ARG 34 HG3 0.01 0.00 0.03 -0.04 1.67 1.68 2nwqB1 ARG 34 HD2 0.01 0.05 -0.00 -0.04 3.22 3.23 2nwqB1 ARG 34 HD3 0.01 -0.04 0.03 -0.04 3.22 3.19 2nwqB1 ARG 35 H -0.00 0.04 -0.08 -0.55 8.46 7.87 2nwqB1 ARG 35 HA -0.00 0.18 0.76 -0.75 4.34 4.53 2nwqB1 ARG 35 HB2 -0.01 -0.01 0.14 -0.04 1.90 1.98 2nwqB1 ARG 35 HB3 -0.00 -0.03 0.05 -0.04 1.80 1.77 2nwqB1 ARG 35 HG2 -0.00 0.08 -0.04 -0.04 1.67 1.67 2nwqB1 ARG 35 HG3 -0.00 -0.07 -0.03 -0.04 1.67 1.53 2nwqB1 ARG 35 HD2 -0.00 0.01 0.01 -0.04 3.22 3.20 2nwqB1 ARG 35 HD3 -0.00 0.05 0.00 -0.04 3.22 3.23 2nwqB1 GLU 36 H -0.00 0.27 0.14 -0.55 8.60 8.46 2nwqB1 GLU 36 HA -0.01 0.12 0.14 -0.75 4.29 3.78 2nwqB1 GLU 36 HB2 -0.00 0.09 0.11 -0.04 2.09 2.24 2nwqB1 GLU 36 HB3 -0.00 -0.03 0.10 -0.04 1.99 2.02 2nwqB1 GLU 36 HG2 -0.00 0.00 -0.15 -0.04 2.34 2.14 2nwqB1 GLU 36 HG3 -0.00 0.01 0.01 -0.04 2.34 2.31 2nwqB1 GLU 37 H -0.00 0.09 -0.07 -0.55 8.60 8.06 2nwqB1 GLU 37 HA -0.00 0.15 0.37 -0.75 4.29 4.06 2nwqB1 GLU 37 HB2 -0.00 -0.07 0.09 -0.04 2.09 2.07 2nwqB1 GLU 37 HB3 -0.00 0.08 -0.08 -0.04 1.99 1.94 2nwqB1 GLU 37 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 2nwqB1 GLU 37 HG3 -0.00 0.06 0.02 -0.04 2.34 2.38 2nwqB1 ARG 38 H -0.00 0.04 -0.19 -0.55 8.46 7.76 2nwqB1 ARG 38 HA -0.00 0.10 0.46 -0.75 4.34 4.15 2nwqB1 ARG 38 HB2 -0.00 -0.05 0.08 -0.04 1.90 1.89 2nwqB1 ARG 38 HB3 -0.01 0.04 0.02 -0.04 1.80 1.81 2nwqB1 ARG 38 HG2 -0.01 0.02 0.01 -0.04 1.67 1.65 2nwqB1 ARG 38 HG3 -0.01 0.02 0.04 -0.04 1.67 1.69 2nwqB1 ARG 38 HD2 -0.01 -0.07 -0.01 -0.04 3.22 3.08 2nwqB1 ARG 38 HD3 -0.01 0.09 0.03 -0.04 3.22 3.29 2nwqB1 LEU 39 H -0.01 0.43 -0.28 -0.55 8.37 7.97 2nwqB1 LEU 39 HA -0.01 0.03 0.33 -0.75 4.35 3.94 2nwqB1 LEU 39 HB2 -0.02 -0.10 -0.09 -0.04 1.64 1.39 2nwqB1 LEU 39 HB3 -0.01 0.11 -0.02 -0.04 1.64 1.68 2nwqB1 LEU 39 HG -0.03 0.02 -0.31 -0.04 1.64 1.28 2nwqB1 LEU 39 HD13 -0.04 -0.01 -0.37 -0.04 0.93 0.47 2nwqB1 LEU 39 HD23 -0.03 0.02 -0.26 -0.04 0.89 0.57 2nwqB1 GLN 40 H -0.01 0.60 -0.07 -0.55 8.47 8.45 2nwqB1 GLN 40 HA -0.00 0.08 0.46 -0.75 4.36 4.14 2nwqB1 GLN 40 HB2 -0.00 0.06 0.12 -0.04 2.15 2.28 2nwqB1 GLN 40 HB3 0.00 -0.00 0.01 -0.04 2.02 1.99 2nwqB1 GLN 40 HG2 -0.00 0.05 0.02 -0.04 2.40 2.43 2nwqB1 GLN 40 HG3 -0.01 -0.04 -0.03 -0.04 2.39 2.27 2nwqB1 GLN 40 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2nwqB1 GLN 40 HE22 -0.00 0.06 -0.03 -0.04 7.69 7.68 2nwqB1 ALA 41 H -0.00 0.37 -0.31 -0.55 8.40 7.91 2nwqB1 ALA 41 HA 0.00 0.06 0.54 -0.75 4.34 4.20 2nwqB1 ALA 41 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 2nwqB1 LEU 42 H -0.00 0.42 -0.11 -0.55 8.37 8.12 2nwqB1 LEU 42 HA 0.01 0.02 0.46 -0.75 4.35 4.08 2nwqB1 LEU 42 HB2 0.00 -0.03 0.10 -0.04 1.64 1.67 2nwqB1 LEU 42 HB3 -0.00 0.10 0.12 -0.04 1.64 1.81 2nwqB1 LEU 42 HG 0.00 0.05 -0.25 -0.04 1.64 1.40 2nwqB1 LEU 42 HD13 0.01 -0.02 0.01 -0.04 0.93 0.89 2nwqB1 LEU 42 HD23 0.00 -0.03 -0.04 -0.04 0.89 0.78 2nwqB1 ALA 43 H -0.00 0.54 -0.16 -0.55 8.40 8.23 2nwqB1 ALA 43 HA 0.01 0.04 0.34 -0.75 4.34 3.97 2nwqB1 ALA 43 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 2nwqB1 GLY 44 H 0.01 0.57 -0.23 -0.55 8.43 8.23 2nwqB1 GLY 44 HA2 0.01 0.03 0.44 -0.51 4.01 3.98 2nwqB1 GLY 44 HA3 0.01 0.02 0.35 -0.51 4.01 3.87 2nwqB1 GLU 45 H 0.01 0.56 -0.11 -0.55 8.60 8.52 2nwqB1 GLU 45 HA 0.01 0.00 0.39 -0.75 4.29 3.94 2nwqB1 GLU 45 HB2 0.01 -0.05 0.11 -0.04 2.09 2.12 2nwqB1 GLU 45 HB3 0.01 0.09 0.18 -0.04 1.99 2.23 2nwqB1 GLU 45 HG2 0.01 0.05 -0.31 -0.04 2.34 2.05 2nwqB1 GLU 45 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 2nwqB1 LEU 46 H 0.02 0.56 -0.14 -0.55 8.37 8.26 2nwqB1 LEU 46 HA 0.03 0.04 0.49 -0.75 4.35 4.15 2nwqB1 LEU 46 HB2 0.03 0.08 -0.00 -0.04 1.64 1.70 2nwqB1 LEU 46 HB3 0.04 0.01 0.04 -0.04 1.64 1.69 2nwqB1 LEU 46 HG 0.02 0.11 0.00 -0.04 1.64 1.74 2nwqB1 LEU 46 HD13 0.03 0.00 -0.24 -0.04 0.93 0.68 2nwqB1 LEU 46 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.76 2nwqB1 SER 47 H 0.02 0.30 -0.57 -0.55 8.46 7.67 2nwqB1 SER 47 HA 0.04 0.27 0.55 -0.75 4.49 4.59 2nwqB1 SER 47 HB2 0.02 0.24 0.29 -0.04 3.95 4.46 2nwqB1 SER 47 HB3 0.02 -0.09 -0.01 -0.04 3.93 3.81 2nwqB1 ALA 48 H 0.02 0.28 -0.32 -0.55 8.40 7.83 2nwqB1 ALA 48 HA 0.02 0.06 0.55 -0.75 4.34 4.22 2nwqB1 ALA 48 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 2nwqB1 LYS 49 H 0.04 0.27 -0.30 -0.55 8.42 7.88 2nwqB1 LYS 49 HA 0.04 0.08 0.67 -0.75 4.32 4.35 2nwqB1 LYS 49 HB2 0.04 0.09 0.07 -0.04 1.87 2.02 2nwqB1 LYS 49 HB3 0.05 0.14 -0.09 -0.04 1.79 1.85 2nwqB1 LYS 49 HG2 0.02 -0.01 -0.05 -0.04 1.46 1.39 2nwqB1 LYS 49 HG3 0.02 -0.08 -0.10 -0.04 1.46 1.26 2nwqB1 LYS 49 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 2nwqB1 LYS 49 HD3 0.02 0.04 -0.17 -0.04 1.68 1.53 2nwqB1 LYS 49 HE2 -0.00 -0.05 -0.04 -0.04 2.99 2.86 2nwqB1 LYS 49 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 2nwqB1 THR 50 H 0.05 0.35 0.05 -0.55 8.28 8.19 2nwqB1 THR 50 HA 0.08 0.06 0.58 -0.75 4.39 4.36 2nwqB1 THR 50 HB 0.11 0.14 -0.26 -0.04 4.32 4.27 2nwqB1 THR 50 HG23 0.11 0.01 -0.17 -0.04 1.22 1.13 2nwqB1 ARG 51 H 0.09 0.16 0.10 -0.55 8.46 8.26 2nwqB1 ARG 51 HA 0.07 0.11 0.79 -0.75 4.34 4.55 2nwqB1 ARG 51 HB2 0.08 0.02 0.17 -0.04 1.90 2.13 2nwqB1 ARG 51 HB3 0.11 -0.01 -0.03 -0.04 1.80 1.82 2nwqB1 ARG 51 HG2 0.05 -0.00 0.06 -0.04 1.67 1.74 2nwqB1 ARG 51 HG3 0.04 0.03 0.01 -0.04 1.67 1.71 2nwqB1 ARG 51 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 2nwqB1 ARG 51 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 2nwqB1 VAL 52 H 0.07 0.22 0.21 -0.55 8.24 8.20 2nwqB1 VAL 52 HA 0.08 0.22 1.00 -0.75 4.13 4.67 2nwqB1 VAL 52 HB 0.04 0.01 0.05 -0.04 2.12 2.17 2nwqB1 VAL 52 HG13 0.01 -0.05 -0.19 -0.04 0.97 0.69 2nwqB1 VAL 52 HG23 0.06 0.06 -0.39 -0.04 0.95 0.64 2nwqB1 LEU 53 H 0.01 0.83 0.28 -0.55 8.37 8.94 2nwqB1 LEU 53 HA 0.02 0.21 0.92 -0.75 4.35 4.74 2nwqB1 LEU 53 HB2 0.12 0.01 0.02 -0.04 1.64 1.74 2nwqB1 LEU 53 HB3 -0.09 0.05 0.24 -0.04 1.64 1.79 2nwqB1 LEU 53 HG -0.09 -0.09 -0.23 -0.04 1.64 1.19 2nwqB1 LEU 53 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 2nwqB1 LEU 53 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 2nwqB1 PRO 54 HA -0.08 0.18 0.80 -0.51 4.44 4.83 2nwqB1 PRO 54 HB2 -0.03 -0.07 -0.16 -0.04 2.28 1.99 2nwqB1 PRO 54 HB3 -0.03 0.02 -0.07 -0.04 2.02 1.91 2nwqB1 PRO 54 HG2 -0.01 -0.01 0.07 -0.04 2.03 2.05 2nwqB1 PRO 54 HG3 -0.01 0.02 0.00 -0.04 2.03 2.01 2nwqB1 PRO 54 HD2 -0.00 0.10 0.20 -0.04 3.68 3.94 2nwqB1 PRO 54 HD3 0.00 0.28 -0.07 -0.04 3.65 3.82 2nwqB1 LEU 55 H -0.10 0.80 0.33 -0.55 8.37 8.84 2nwqB1 LEU 55 HA -0.03 0.15 0.86 -0.75 4.35 4.58 2nwqB1 LEU 55 HB2 -0.11 -0.06 0.01 -0.04 1.64 1.44 2nwqB1 LEU 55 HB3 -0.02 -0.02 -0.10 -0.04 1.64 1.46 2nwqB1 LEU 55 HG -0.13 0.05 -0.36 -0.04 1.64 1.16 2nwqB1 LEU 55 HD13 -0.04 -0.00 -0.17 -0.04 0.93 0.67 2nwqB1 LEU 55 HD23 -0.02 0.05 -0.11 -0.04 0.89 0.77 2nwqB1 THR 56 H -0.01 0.22 0.07 -0.55 8.28 8.01 2nwqB1 THR 56 HA -0.01 0.29 0.90 -0.75 4.39 4.82 2nwqB1 THR 56 HB -0.01 -0.06 -0.03 -0.04 4.32 4.18 2nwqB1 THR 56 HG23 -0.00 0.01 0.12 -0.04 1.22 1.31 2nwqB1 LEU 57 H 0.00 0.35 0.21 -0.55 8.37 8.38 2nwqB1 LEU 57 HA 0.01 0.08 0.58 -0.75 4.35 4.27 2nwqB1 LEU 57 HB2 0.03 0.01 -0.01 -0.04 1.64 1.64 2nwqB1 LEU 57 HB3 0.02 0.17 -0.24 -0.04 1.64 1.55 2nwqB1 LEU 57 HG 0.03 -0.01 -0.25 -0.04 1.64 1.37 2nwqB1 LEU 57 HD13 0.08 -0.01 -0.43 -0.04 0.93 0.53 2nwqB1 LEU 57 HD23 0.07 0.03 -0.20 -0.04 0.89 0.75 2nwqB1 ASP 58 H 0.02 0.23 0.14 -0.55 8.40 8.25 2nwqB1 ASP 58 HA 0.03 0.04 0.76 -0.75 4.63 4.70 2nwqB1 ASP 58 HB2 0.02 0.06 0.09 -0.04 2.71 2.84 2nwqB1 ASP 58 HB3 0.03 0.02 0.17 -0.04 2.70 2.88 2nwqB1 VAL 59 H 0.04 0.12 0.09 -0.55 8.24 7.94 2nwqB1 VAL 59 HA 0.09 0.20 0.30 -0.75 4.13 3.97 2nwqB1 VAL 59 HB 0.05 0.15 0.08 -0.04 2.12 2.36 2nwqB1 VAL 59 HG13 0.07 -0.00 0.01 -0.04 0.97 1.02 2nwqB1 VAL 59 HG23 0.02 0.00 -0.03 -0.04 0.95 0.90 2nwqB1 ARG 60 H 0.05 -0.04 -0.31 -0.55 8.46 7.61 2nwqB1 ARG 60 HA 0.11 0.19 0.43 -0.75 4.34 4.31 2nwqB1 ARG 60 HB2 0.05 -0.05 -0.08 -0.04 1.90 1.78 2nwqB1 ARG 60 HB3 0.06 0.03 -0.00 -0.04 1.80 1.85 2nwqB1 ARG 60 HG2 -0.00 0.06 -0.50 -0.04 1.67 1.19 2nwqB1 ARG 60 HG3 0.02 -0.12 -0.07 -0.04 1.67 1.46 2nwqB1 ARG 60 HD2 0.02 0.04 -0.04 -0.04 3.22 3.20 2nwqB1 ARG 60 HD3 0.01 0.07 -0.01 -0.04 3.22 3.25 2nwqB1 ASP 61 H 0.08 0.46 -0.44 -0.55 8.40 7.94 2nwqB1 ASP 61 HA 0.03 0.05 0.56 -0.75 4.63 4.51 2nwqB1 ASP 61 HB2 0.03 -0.08 0.09 -0.04 2.71 2.71 2nwqB1 ASP 61 HB3 0.02 0.11 0.25 -0.04 2.70 3.04 2nwqB1 ARG 62 H -0.10 0.26 0.19 -0.55 8.46 8.26 2nwqB1 ARG 62 HA -0.51 0.15 0.34 -0.75 4.34 3.58 2nwqB1 ARG 62 HB2 -0.96 0.05 0.12 -0.04 1.90 1.07 2nwqB1 ARG 62 HB3 -0.31 -0.10 0.11 -0.04 1.80 1.46 2nwqB1 ARG 62 HG2 -0.34 0.03 -0.17 -0.04 1.67 1.14 2nwqB1 ARG 62 HG3 -0.93 0.04 0.04 -0.04 1.67 0.78 2nwqB1 ARG 62 HD2 -0.45 0.01 0.00 -0.04 3.22 2.73 2nwqB1 ARG 62 HD3 -0.26 -0.05 0.00 -0.04 3.22 2.87 2nwqB1 ALA 63 H -0.10 -0.02 -0.11 -0.55 8.40 7.61 2nwqB1 ALA 63 HA -0.08 0.14 0.40 -0.75 4.34 4.05 2nwqB1 ALA 63 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.34 2nwqB1 ALA 64 H -0.03 -0.02 -0.25 -0.55 8.40 7.55 2nwqB1 ALA 64 HA -0.00 0.06 0.32 -0.75 4.34 3.96 2nwqB1 ALA 64 HB3 0.01 0.04 0.11 -0.04 1.41 1.52 2nwqB1 SER 66 HA -0.03 -0.05 0.33 -0.75 4.49 3.98 2nwqB1 SER 66 HB2 -0.09 0.10 0.14 -0.04 3.95 4.06 2nwqB1 SER 66 HB3 -0.05 -0.01 0.06 -0.04 3.93 3.88 2nwqB1 ALA 67 H -0.01 0.52 -0.86 -0.55 8.40 7.50 2nwqB1 ALA 67 HA 0.00 0.03 0.48 -0.75 4.34 4.10 2nwqB1 ALA 67 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.44 2nwqB1 ALA 68 H 0.02 0.65 0.28 -0.55 8.40 8.80 2nwqB1 ALA 68 HA 0.03 0.05 0.42 -0.75 4.34 4.09 2nwqB1 ALA 68 HB3 0.06 -0.01 -0.04 -0.04 1.41 1.37 2nwqB1 VAL 69 H 0.04 0.14 -0.31 -0.55 8.24 7.56 2nwqB1 VAL 69 HA 0.07 0.07 0.39 -0.75 4.13 3.90 2nwqB1 VAL 69 HB -0.00 0.07 0.03 -0.04 2.12 2.17 2nwqB1 VAL 69 HG13 -0.02 0.03 -0.18 -0.04 0.97 0.76 2nwqB1 VAL 69 HG23 -0.04 -0.02 -0.12 -0.04 0.95 0.72 2nwqB1 ASP 70 H 0.02 0.42 -0.17 -0.55 8.40 8.12 2nwqB1 ASP 70 HA 0.02 0.05 0.46 -0.75 4.63 4.42 2nwqB1 ASP 70 HB2 0.01 0.08 0.18 -0.04 2.71 2.95 2nwqB1 ASP 70 HB3 0.01 -0.08 0.02 -0.04 2.70 2.61 2nwqB1 ASN 71 H 0.04 0.21 -0.62 -0.55 8.53 7.62 2nwqB1 ASN 71 HA 0.04 0.12 0.70 -0.75 4.76 4.86 2nwqB1 ASN 71 HB2 0.03 0.05 0.10 -0.04 2.88 3.03 2nwqB1 ASN 71 HB3 0.03 -0.11 0.13 -0.04 2.79 2.80 2nwqB1 ASN 71 HD21 0.01 -0.15 -0.04 -0.04 7.03 6.82 2nwqB1 ASN 71 HD22 0.02 0.21 -0.09 -0.04 7.74 7.84 2nwqB1 LEU 72 H 0.07 0.38 -0.49 -0.55 8.37 7.79 2nwqB1 LEU 72 HA 0.11 -0.02 0.39 -0.75 4.35 4.07 2nwqB1 LEU 72 HB2 0.13 0.12 0.03 -0.04 1.64 1.87 2nwqB1 LEU 72 HB3 0.23 -0.02 -0.03 -0.04 1.64 1.78 2nwqB1 LEU 72 HG 0.10 0.06 0.10 -0.04 1.64 1.86 2nwqB1 LEU 72 HD13 0.12 0.00 -0.03 -0.04 0.93 0.99 2nwqB1 LEU 72 HD23 -0.03 -0.05 -0.07 -0.04 0.89 0.71 2nwqB1 PRO 73 HA 0.09 0.08 0.48 -0.51 4.44 4.58 2nwqB1 PRO 73 HB2 0.13 -0.13 -0.03 -0.04 2.28 2.20 2nwqB1 PRO 73 HB3 0.08 0.01 0.12 -0.04 2.02 2.19 2nwqB1 PRO 73 HG2 0.28 0.02 0.06 -0.04 2.03 2.35 2nwqB1 PRO 73 HG3 0.13 0.07 0.10 -0.04 2.03 2.29 2nwqB1 PRO 73 HD2 0.42 0.07 0.16 -0.04 3.68 4.29 2nwqB1 PRO 73 HD3 0.14 0.21 0.23 -0.04 3.65 4.19 2nwqB1 GLU 74 H 0.04 0.13 0.13 -0.55 8.60 8.35 2nwqB1 GLU 74 HA 0.03 0.16 0.33 -0.75 4.29 4.06 2nwqB1 GLU 74 HB2 -0.01 -0.04 0.08 -0.04 2.09 2.08 2nwqB1 GLU 74 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 2nwqB1 GLU 74 HG2 0.02 0.01 0.09 -0.04 2.34 2.42 2nwqB1 GLU 74 HG3 0.01 -0.02 0.05 -0.04 2.34 2.33 2nwqB1 GLU 75 H -0.10 0.02 -0.45 -0.55 8.60 7.52 2nwqB1 GLU 75 HA -0.21 0.06 0.37 -0.75 4.29 3.76 2nwqB1 GLU 75 HB2 -0.28 -0.04 0.04 -0.04 2.09 1.77 2nwqB1 GLU 75 HB3 -0.60 -0.03 -0.03 -0.04 1.99 1.29 2nwqB1 GLU 75 HG2 -1.86 0.04 -0.27 -0.04 2.34 0.21 2nwqB1 GLU 75 HG3 -0.50 0.05 0.02 -0.04 2.34 1.87 2nwqB1 PHE 76 H 0.01 0.52 -0.48 -0.55 8.34 7.84 2nwqB1 PHE 76 HA 0.05 0.33 0.66 -0.75 4.62 4.91 2nwqB1 PHE 76 HB2 0.07 0.07 -0.05 -0.04 3.15 3.21 2nwqB1 PHE 76 HB3 0.10 -0.02 -0.01 -0.04 3.06 3.09 2nwqB1 PHE 76 HD2 0.07 0.08 -0.11 -0.04 7.28 7.28 2nwqB1 PHE 76 HE2 0.05 -0.00 -0.19 -0.04 7.38 7.20 2nwqB1 PHE 76 HZ 0.04 0.01 -0.28 -0.04 7.32 7.05 2nwqB1 ALA 77 H 0.03 0.48 -0.37 -0.55 8.40 8.00 2nwqB1 ALA 77 HA 0.07 0.03 0.44 -0.75 4.34 4.13 2nwqB1 ALA 77 HB3 0.03 -0.03 0.07 -0.04 1.41 1.44 2nwqB1 THR 78 H 0.06 0.18 -0.25 -0.55 8.28 7.73 2nwqB1 THR 78 HA 0.09 0.26 0.76 -0.75 4.39 4.75 2nwqB1 THR 78 HB 0.16 0.04 -0.09 -0.04 4.32 4.39 2nwqB1 THR 78 HG23 0.03 -0.03 -0.27 -0.04 1.22 0.91 2nwqB1 LEU 79 H 0.11 0.61 -0.11 -0.55 8.37 8.43 2nwqB1 LEU 79 HA 0.13 0.13 0.94 -0.75 4.35 4.79 2nwqB1 LEU 79 HB2 0.11 0.02 -0.26 -0.04 1.64 1.46 2nwqB1 LEU 79 HB3 0.05 -0.05 -0.20 -0.04 1.64 1.40 2nwqB1 LEU 79 HG 0.09 0.04 -0.30 -0.04 1.64 1.42 2nwqB1 LEU 79 HD13 0.23 -0.03 -0.18 -0.04 0.93 0.90 2nwqB1 LEU 79 HD23 0.04 -0.03 -0.10 -0.04 0.89 0.76 2nwqB1 ARG 80 H -0.05 0.15 0.24 -0.55 8.46 8.24 2nwqB1 ARG 80 HA -0.91 0.13 0.64 -0.75 4.34 3.44 2nwqB1 ARG 80 HB2 -0.48 0.18 0.28 -0.04 1.90 1.84 2nwqB1 ARG 80 HB3 -0.27 0.03 0.26 -0.04 1.80 1.77 2nwqB1 ARG 80 HG2 -0.11 -0.01 -0.11 -0.04 1.67 1.40 2nwqB1 ARG 80 HG3 -0.54 0.06 -0.02 -0.04 1.67 1.12 2nwqB1 ARG 80 HD2 -0.38 0.05 -0.05 -0.04 3.22 2.80 2nwqB1 ARG 80 HD3 -1.37 -0.14 0.01 -0.04 3.22 1.68 2nwqB1 GLY 81 H 0.13 0.38 0.25 -0.55 8.43 8.65 2nwqB1 GLY 81 HA2 0.09 0.40 1.07 -0.51 4.01 5.05 2nwqB1 GLY 81 HA3 0.21 -0.05 0.25 -0.51 4.01 3.92 2nwqB1 LEU 82 H 0.03 0.70 0.40 -0.55 8.37 8.95 2nwqB1 LEU 82 HA 0.09 0.17 0.82 -0.75 4.35 4.67 2nwqB1 LEU 82 HB2 0.01 0.06 -0.01 -0.04 1.64 1.66 2nwqB1 LEU 82 HB3 0.02 0.02 0.16 -0.04 1.64 1.80 2nwqB1 LEU 82 HG 0.03 -0.10 -0.36 -0.04 1.64 1.16 2nwqB1 LEU 82 HD13 0.03 0.01 -0.13 -0.04 0.93 0.80 2nwqB1 LEU 82 HD23 -0.05 -0.01 -0.19 -0.04 0.89 0.61 2nwqB1 ILE 83 H 0.05 0.70 0.29 -0.55 8.25 8.73 2nwqB1 ILE 83 HA 0.02 0.31 1.01 -0.75 4.18 4.77 2nwqB1 ILE 83 HB -0.01 -0.08 0.22 -0.04 1.89 1.98 2nwqB1 ILE 83 HG12 -0.06 0.06 -0.08 -0.04 1.49 1.37 2nwqB1 ILE 83 HG13 -0.16 0.01 -0.22 -0.04 1.21 0.80 2nwqB1 ILE 83 HG23 0.05 -0.03 -0.17 -0.04 0.93 0.74 2nwqB1 ILE 83 HD13 -0.23 -0.01 -0.13 -0.04 0.88 0.47 2nwqB1 ASN 84 H 0.05 0.69 0.22 -0.55 8.53 8.95 2nwqB1 ASN 84 HA 0.07 -0.04 0.91 -0.75 4.76 4.94 2nwqB1 ASN 84 HB2 0.06 0.03 0.30 -0.04 2.88 3.23 2nwqB1 ASN 84 HB3 0.04 0.01 0.15 -0.04 2.79 2.95 2nwqB1 ASN 84 HD21 0.05 0.04 -0.08 -0.04 7.03 7.00 2nwqB1 ASN 84 HD22 0.08 0.02 -0.06 -0.04 7.74 7.73 2nwqB1 ASN 85 H 0.07 0.08 0.16 -0.55 8.53 8.29 2nwqB1 ASN 85 HA 0.10 0.19 0.84 -0.75 4.76 5.13 2nwqB1 ASN 85 HB2 0.10 -0.02 -0.15 -0.04 2.88 2.78 2nwqB1 ASN 85 HB3 0.07 0.23 0.05 -0.04 2.79 3.09 2nwqB1 ASN 85 HD21 0.02 0.23 0.16 -0.04 7.03 7.41 2nwqB1 ASN 85 HD22 0.04 0.30 0.02 -0.04 7.74 8.06 2nwqB1 ALA 86 H 0.05 -0.07 -0.04 -0.55 8.40 7.79 2nwqB1 ALA 86 HA 0.02 0.02 0.52 -0.75 4.34 4.15 2nwqB1 ALA 86 HB3 0.03 -0.04 -0.04 -0.04 1.41 1.31 2nwqB1 GLY 87 H 0.02 0.18 0.20 -0.55 8.43 8.28 2nwqB1 GLY 87 HA2 0.03 -0.08 0.27 -0.51 4.01 3.71 2nwqB1 GLY 87 HA3 0.05 0.23 0.28 -0.51 4.01 4.06 2nwqB1 LEU 88 H 0.11 0.30 0.18 -0.55 8.37 8.41 2nwqB1 LEU 88 HA 0.04 0.10 0.58 -0.75 4.35 4.32 2nwqB1 LEU 88 HB2 0.01 0.06 0.14 -0.04 1.64 1.81 2nwqB1 LEU 88 HB3 0.02 0.01 -0.18 -0.04 1.64 1.44 2nwqB1 LEU 88 HG 0.05 0.03 -0.36 -0.04 1.64 1.32 2nwqB1 LEU 88 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.86 2nwqB1 LEU 88 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.84 2nwqB1 ALA 89 H -0.07 0.19 0.20 -0.55 8.40 8.17 2nwqB1 ALA 89 HA 0.05 0.18 0.85 -0.75 4.34 4.66 2nwqB1 ALA 89 HB3 -0.51 0.03 0.09 -0.04 1.41 0.98 2nwqB1 LEU 90 H 0.08 0.19 0.11 -0.55 8.37 8.20 2nwqB1 LEU 90 HA 0.03 0.22 0.91 -0.75 4.35 4.76 2nwqB1 LEU 90 HB2 0.14 0.03 0.07 -0.04 1.64 1.83 2nwqB1 LEU 90 HB3 0.08 -0.03 0.23 -0.04 1.64 1.88 2nwqB1 LEU 90 HG 0.05 -0.03 -0.57 -0.04 1.64 1.05 2nwqB1 LEU 90 HD13 0.07 0.02 0.01 -0.04 0.93 1.00 2nwqB1 LEU 90 HD23 0.03 0.01 0.05 -0.04 0.89 0.94 2nwqB1 GLY 91 H 0.01 0.13 -0.05 -0.55 8.43 7.97 2nwqB1 GLY 91 HA2 0.04 0.03 0.30 -0.51 4.01 3.87 2nwqB1 GLY 91 HA3 0.10 0.17 0.91 -0.51 4.01 4.67 2nwqB1 THR 92 H 0.06 0.14 0.08 -0.55 8.28 8.01 2nwqB1 THR 92 HA 0.02 0.41 0.53 -0.75 4.39 4.60 2nwqB1 THR 92 HB 0.07 0.03 0.16 -0.04 4.32 4.55 2nwqB1 THR 92 HG23 0.06 0.01 -0.10 -0.04 1.22 1.15 2nwqB1 ASP 93 H 0.15 0.01 0.01 -0.55 8.40 8.02 2nwqB1 ASP 93 HA 0.10 0.12 0.55 -0.75 4.63 4.64 2nwqB1 ASP 93 HB2 0.08 -0.03 0.13 -0.04 2.71 2.85 2nwqB1 ASP 93 HB3 0.13 -0.03 0.05 -0.04 2.70 2.81 2nwqB1 PRO 94 HA 0.20 -0.00 0.33 -0.51 4.44 4.45 2nwqB1 PRO 94 HB2 0.06 -0.04 -0.03 -0.04 2.28 2.23 2nwqB1 PRO 94 HB3 0.08 0.03 0.11 -0.04 2.02 2.20 2nwqB1 PRO 94 HG2 0.05 0.07 0.07 -0.04 2.03 2.17 2nwqB1 PRO 94 HG3 0.07 0.08 0.10 -0.04 2.03 2.24 2nwqB1 PRO 94 HD2 0.06 0.10 0.14 -0.04 3.68 3.94 2nwqB1 PRO 94 HD3 0.08 0.17 0.24 -0.04 3.65 4.09 2nwqB1 ALA 95 H 0.21 0.10 0.17 -0.55 8.40 8.34 2nwqB1 ALA 95 HA 0.13 0.10 0.29 -0.75 4.34 4.11 2nwqB1 ALA 95 HB3 0.26 0.01 0.11 -0.04 1.41 1.75 2nwqB1 GLN 96 H 0.06 0.06 -0.13 -0.55 8.47 7.90 2nwqB1 GLN 96 HA -0.02 0.08 0.28 -0.75 4.36 3.95 2nwqB1 GLN 96 HB2 -0.01 0.06 0.09 -0.04 2.15 2.25 2nwqB1 GLN 96 HB3 0.02 -0.01 0.09 -0.04 2.02 2.07 2nwqB1 GLN 96 HG2 0.01 0.05 -0.19 -0.04 2.40 2.23 2nwqB1 GLN 96 HG3 0.01 0.04 -0.06 -0.04 2.39 2.34 2nwqB1 GLN 96 HE21 0.03 -0.01 0.01 -0.04 6.97 6.96 2nwqB1 GLN 96 HE22 0.02 0.06 -0.02 -0.04 7.69 7.71 2nwqB1 SER 97 H -0.04 0.38 -0.67 -0.55 8.46 7.59 2nwqB1 SER 97 HA -0.09 0.21 0.89 -0.75 4.49 4.74 2nwqB1 SER 97 HB2 -0.03 -0.03 0.12 -0.04 3.95 3.97 2nwqB1 SER 97 HB3 -0.02 -0.01 -0.12 -0.04 3.93 3.73 2nwqB1 CYS 98 H -0.23 0.41 -0.03 -0.55 8.50 8.10 2nwqB1 CYS 98 HA -0.15 0.04 0.53 -0.75 4.58 4.25 2nwqB1 CYS 98 HB2 -0.86 0.12 0.07 -0.04 2.97 2.26 2nwqB1 CYS 98 HB3 -0.73 -0.04 -0.04 -0.04 2.97 2.11 2nwqB1 ASP 99 H -0.21 0.13 0.18 -0.55 8.40 7.95 2nwqB1 ASP 99 HA -0.22 0.15 0.67 -0.75 4.63 4.48 2nwqB1 ASP 99 HB2 -0.09 0.14 0.16 -0.04 2.71 2.88 2nwqB1 ASP 99 HB3 -0.08 -0.07 0.24 -0.04 2.70 2.75 2nwqB1 LEU 100 H -0.24 0.27 0.17 -0.55 8.37 8.02 2nwqB1 LEU 100 HA -0.31 0.09 0.43 -0.75 4.35 3.81 2nwqB1 LEU 100 HB2 -0.12 0.01 0.11 -0.04 1.64 1.61 2nwqB1 LEU 100 HB3 -0.04 0.03 0.06 -0.04 1.64 1.65 2nwqB1 LEU 100 HG -0.35 0.06 0.01 -0.04 1.64 1.32 2nwqB1 LEU 100 HD13 -0.08 0.02 0.01 -0.04 0.93 0.83 2nwqB1 LEU 100 HD23 -0.17 0.00 -0.02 -0.04 0.89 0.66 2nwqB1 ASP 101 H -0.07 0.08 -0.20 -0.55 8.40 7.65 2nwqB1 ASP 101 HA 0.01 0.12 0.54 -0.75 4.63 4.54 2nwqB1 ASP 101 HB2 -0.02 -0.06 0.08 -0.04 2.71 2.66 2nwqB1 ASP 101 HB3 0.00 0.06 -0.05 -0.04 2.70 2.67 2nwqB1 ASP 102 H -0.00 0.12 -0.14 -0.55 8.40 7.83 2nwqB1 ASP 102 HA 0.09 0.04 0.46 -0.75 4.63 4.46 2nwqB1 ASP 102 HB2 0.10 0.16 0.19 -0.04 2.71 3.12 2nwqB1 ASP 102 HB3 0.21 -0.00 0.03 -0.04 2.70 2.89 2nwqB1 TRP 103 H 0.24 0.26 -0.20 -0.55 7.97 7.73 2nwqB1 TRP 103 HA 0.02 0.01 0.39 -0.75 4.62 4.29 2nwqB1 TRP 103 HB2 -0.02 0.02 0.13 -0.04 3.23 3.32 2nwqB1 TRP 103 HB3 -0.02 0.03 -0.01 -0.04 3.23 3.20 2nwqB1 TRP 103 HD1 0.01 -0.07 -0.13 -0.04 7.22 6.99 2nwqB1 TRP 103 HE1 -0.30 0.01 -0.05 -0.04 10.20 9.82 2nwqB1 TRP 103 HE3 -0.04 0.04 -0.03 -0.04 7.59 7.51 2nwqB1 TRP 103 HZ2 -0.57 -0.08 0.04 -0.04 7.44 6.78 2nwqB1 TRP 103 HZ3 -0.05 0.03 -0.04 -0.04 7.13 7.02 2nwqB1 TRP 103 HH2 -0.12 -0.04 -0.03 -0.04 7.19 6.96 2nwqB1 ASP 104 H 0.17 0.52 -0.13 -0.55 8.40 8.41 2nwqB1 ASP 104 HA 0.08 0.02 0.49 -0.75 4.63 4.46 2nwqB1 ASP 104 HB2 0.06 0.09 0.26 -0.04 2.71 3.07 2nwqB1 ASP 104 HB3 0.04 -0.06 -0.05 -0.04 2.70 2.59 2nwqB1 THR 105 H 0.08 0.58 -0.14 -0.55 8.28 8.25 2nwqB1 THR 105 HA 0.03 -0.03 0.28 -0.75 4.39 3.91 2nwqB1 THR 105 HB 0.07 0.18 0.16 -0.04 4.32 4.68 2nwqB1 THR 105 HG23 0.03 -0.04 0.06 -0.04 1.22 1.23 2nwqB1 VAL 107 HA -0.13 -0.11 0.34 -0.75 4.13 3.48 2nwqB1 VAL 107 HB -0.16 -0.03 0.11 -0.04 2.12 2.00 2nwqB1 VAL 107 HG13 -0.06 0.08 0.13 -0.04 0.97 1.07 2nwqB1 VAL 107 HG23 -0.09 -0.01 -0.09 -0.04 0.95 0.72 2nwqB1 ASP 108 H -0.03 0.72 -0.60 -0.55 8.40 7.94 2nwqB1 ASP 108 HA -0.11 -0.00 0.54 -0.75 4.63 4.30 2nwqB1 ASP 108 HB2 -0.01 0.08 0.14 -0.04 2.71 2.88 2nwqB1 ASP 108 HB3 -0.01 -0.10 0.05 -0.04 2.70 2.60 2nwqB1 THR 109 H -0.04 0.64 0.29 -0.55 8.28 8.62 2nwqB1 THR 109 HA -0.04 -0.02 0.49 -0.75 4.39 4.06 2nwqB1 THR 109 HB -0.00 -0.01 0.12 -0.04 4.32 4.39 2nwqB1 THR 109 HG23 0.00 -0.01 -0.20 -0.04 1.22 0.97 2nwqB1 ASN 110 H -0.06 0.18 -0.03 -0.55 8.53 8.07 2nwqB1 ASN 110 HA -0.05 0.16 0.22 -0.75 4.76 4.33 2nwqB1 ASN 110 HB2 -0.10 0.03 0.05 -0.04 2.88 2.81 2nwqB1 ASN 110 HB3 -0.10 0.08 0.03 -0.04 2.79 2.76 2nwqB1 ASN 110 HD21 0.24 0.32 0.13 -0.04 7.03 7.68 2nwqB1 ASN 110 HD22 -0.09 0.02 0.05 -0.04 7.74 7.68 2nwqB1 ILE 111 H -0.21 0.19 -0.46 -0.55 8.25 7.22 2nwqB1 ILE 111 HA -0.40 0.22 0.98 -0.75 4.18 4.23 2nwqB1 ILE 111 HB -0.42 0.18 0.23 -0.04 1.89 1.84 2nwqB1 ILE 111 HG12 -0.39 0.12 -0.08 -0.04 1.49 1.09 2nwqB1 ILE 111 HG13 -0.27 -0.09 0.00 -0.04 1.21 0.81 2nwqB1 ILE 111 HG23 -1.33 -0.01 -0.06 -0.04 0.93 -0.52 2nwqB1 ILE 111 HD13 -0.43 -0.01 0.02 -0.04 0.88 0.42 2nwqB1 LYS 112 H -0.33 0.47 0.20 -0.55 8.42 8.20 2nwqB1 LYS 112 HA -0.58 -0.00 0.31 -0.75 4.32 3.30 2nwqB1 LYS 112 HB2 -0.32 0.14 0.31 -0.04 1.87 1.96 2nwqB1 LYS 112 HB3 -0.89 -0.01 0.09 -0.04 1.79 0.94 2nwqB1 LYS 112 HG2 -0.26 -0.01 0.05 -0.04 1.46 1.21 2nwqB1 LYS 112 HG3 -0.27 0.02 0.08 -0.04 1.46 1.25 2nwqB1 LYS 112 HD2 -0.09 -0.03 0.01 -0.04 1.69 1.55 2nwqB1 LYS 112 HD3 -0.03 0.01 0.07 -0.04 1.68 1.70 2nwqB1 LYS 112 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 2nwqB1 LYS 112 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.88 2nwqB1 GLY 113 H -0.26 0.63 0.02 -0.55 8.43 8.28 2nwqB1 GLY 113 HA2 -0.08 0.24 0.33 -0.51 4.01 3.98 2nwqB1 GLY 113 HA3 -0.09 0.00 0.21 -0.51 4.01 3.63 2nwqB1 LEU 114 H -0.19 0.32 -0.46 -0.55 8.37 7.49 2nwqB1 LEU 114 HA -0.05 -0.05 0.42 -0.75 4.35 3.92 2nwqB1 LEU 114 HB2 -0.06 0.04 0.04 -0.04 1.64 1.62 2nwqB1 LEU 114 HB3 -0.16 0.18 0.10 -0.04 1.64 1.73 2nwqB1 LEU 114 HG 0.01 -0.10 0.06 -0.04 1.64 1.57 2nwqB1 LEU 114 HD13 0.03 0.01 0.07 -0.04 0.93 1.00 2nwqB1 LEU 114 HD23 -0.04 0.00 -0.13 -0.04 0.89 0.69 2nwqB1 LEU 115 H -0.33 0.53 -0.05 -0.55 8.37 7.98 2nwqB1 LEU 115 HA -0.24 0.02 0.49 -0.75 4.35 3.87 2nwqB1 LEU 115 HB2 -0.43 0.05 0.16 -0.04 1.64 1.39 2nwqB1 LEU 115 HB3 -0.21 -0.02 -0.02 -0.04 1.64 1.34 2nwqB1 LEU 115 HG -0.15 -0.01 -0.00 -0.04 1.64 1.44 2nwqB1 LEU 115 HD13 -0.71 0.01 -0.03 -0.04 0.93 0.15 2nwqB1 LEU 115 HD23 -0.26 -0.02 -0.10 -0.04 0.89 0.46 2nwqB1 TYR 116 H -0.29 0.76 -0.03 -0.55 8.29 8.18 2nwqB1 TYR 116 HA -0.03 0.00 0.42 -0.75 4.56 4.19 2nwqB1 TYR 116 HB2 -0.03 0.08 0.13 -0.04 3.06 3.19 2nwqB1 TYR 116 HB3 -0.03 0.01 0.01 -0.04 2.98 2.93 2nwqB1 TYR 116 HD2 -0.03 0.14 -0.09 -0.04 7.15 7.12 2nwqB1 TYR 116 HE2 -0.03 0.05 -0.02 -0.04 6.85 6.80 2nwqB1 SER 117 H 0.05 0.52 -0.05 -0.55 8.46 8.44 2nwqB1 SER 117 HA -0.09 -0.02 0.39 -0.75 4.49 4.01 2nwqB1 SER 117 HB2 -0.01 0.26 0.28 -0.04 3.95 4.44 2nwqB1 SER 117 HB3 -0.02 0.06 0.03 -0.04 3.93 3.95 2nwqB1 THR 118 H 0.00 0.66 -0.13 -0.55 8.28 8.26 2nwqB1 THR 118 HA 0.01 0.01 0.33 -0.75 4.39 3.99 2nwqB1 THR 118 HB 0.15 0.01 0.14 -0.04 4.32 4.58 2nwqB1 THR 118 HG23 0.20 -0.01 -0.09 -0.04 1.22 1.28 2nwqB1 ARG 119 H 0.06 0.62 -0.06 -0.55 8.46 8.53 2nwqB1 ARG 119 HA 0.06 0.01 0.35 -0.75 4.34 4.01 2nwqB1 ARG 119 HB2 0.10 -0.05 0.11 -0.04 1.90 2.02 2nwqB1 ARG 119 HB3 0.09 0.10 0.18 -0.04 1.80 2.13 2nwqB1 ARG 119 HG2 0.06 -0.07 -0.03 -0.04 1.67 1.60 2nwqB1 ARG 119 HG3 0.04 0.03 -0.25 -0.04 1.67 1.45 2nwqB1 ARG 119 HD2 0.04 0.02 0.09 -0.04 3.22 3.33 2nwqB1 ARG 119 HD3 0.07 -0.03 0.02 -0.04 3.22 3.23 2nwqB1 LEU 120 H 0.01 0.63 -0.05 -0.55 8.37 8.41 2nwqB1 LEU 120 HA -0.01 0.02 0.43 -0.75 4.35 4.03 2nwqB1 LEU 120 HB2 -0.06 0.10 0.10 -0.04 1.64 1.74 2nwqB1 LEU 120 HB3 -0.04 -0.07 0.04 -0.04 1.64 1.53 2nwqB1 LEU 120 HG 0.01 -0.00 0.12 -0.04 1.64 1.72 2nwqB1 LEU 120 HD13 -0.03 -0.02 -0.01 -0.04 0.93 0.83 2nwqB1 LEU 120 HD23 -0.03 -0.02 0.05 -0.04 0.89 0.85 2nwqB1 LEU 121 H -0.08 0.39 -0.28 -0.55 8.37 7.85 2nwqB1 LEU 121 HA -0.08 0.11 0.61 -0.75 4.35 4.23 2nwqB1 LEU 121 HB2 -0.20 0.35 0.12 -0.04 1.64 1.87 2nwqB1 LEU 121 HB3 -0.13 -0.05 -0.06 -0.04 1.64 1.35 2nwqB1 LEU 121 HG -0.38 -0.02 -0.04 -0.04 1.64 1.16 2nwqB1 LEU 121 HD13 -0.24 -0.01 -0.11 -0.04 0.93 0.53 2nwqB1 LEU 121 HD23 -1.23 -0.02 -0.05 -0.04 0.89 -0.45 2nwqB1 LEU 122 H -0.01 0.36 -0.18 -0.55 8.37 7.99 2nwqB1 LEU 122 HA 0.00 -0.03 0.33 -0.75 4.35 3.90 2nwqB1 LEU 122 HB2 0.02 0.30 0.21 -0.04 1.64 2.13 2nwqB1 LEU 122 HB3 0.02 0.02 0.08 -0.04 1.64 1.72 2nwqB1 LEU 122 HG 0.01 -0.03 -0.05 -0.04 1.64 1.53 2nwqB1 LEU 122 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 2nwqB1 LEU 122 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 2nwqB1 PRO 123 HA 0.02 0.03 0.46 -0.51 4.44 4.44 2nwqB1 PRO 123 HB2 0.01 0.09 -0.04 -0.04 2.28 2.30 2nwqB1 PRO 123 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 2nwqB1 PRO 123 HG2 0.01 0.05 0.03 -0.04 2.03 2.08 2nwqB1 PRO 123 HG3 0.01 -0.03 0.04 -0.04 2.03 2.01 2nwqB1 PRO 123 HD2 -0.00 0.25 -0.33 -0.04 3.68 3.55 2nwqB1 PRO 123 HD3 0.01 0.25 0.06 -0.04 3.65 3.92 2nwqB1 ARG 124 H 0.01 0.37 -0.36 -0.55 8.46 7.93 2nwqB1 ARG 124 HA 0.05 0.21 0.67 -0.75 4.34 4.52 2nwqB1 ARG 124 HB2 0.03 0.11 0.10 -0.04 1.90 2.09 2nwqB1 ARG 124 HB3 0.08 -0.07 -0.20 -0.04 1.80 1.57 2nwqB1 ARG 124 HG2 0.07 0.18 -0.03 -0.04 1.67 1.84 2nwqB1 ARG 124 HG3 0.04 -0.11 -0.04 -0.04 1.67 1.51 2nwqB1 ARG 124 HD2 0.04 -0.10 -0.02 -0.04 3.22 3.10 2nwqB1 ARG 124 HD3 0.11 0.04 -0.07 -0.04 3.22 3.26 2nwqB1 LEU 125 H 0.02 0.44 0.03 -0.55 8.37 8.31 2nwqB1 LEU 125 HA 0.05 0.34 0.63 -0.75 4.35 4.62 2nwqB1 LEU 125 HB2 0.02 0.04 0.11 -0.04 1.64 1.77 2nwqB1 LEU 125 HB3 0.02 -0.01 -0.07 -0.04 1.64 1.55 2nwqB1 LEU 125 HG 0.01 -0.02 -0.12 -0.04 1.64 1.46 2nwqB1 LEU 125 HD13 -0.00 -0.04 -0.19 -0.04 0.93 0.66 2nwqB1 LEU 125 HD23 0.01 0.06 -0.30 -0.04 0.89 0.62 2nwqB1 ILE 126 H 0.03 0.56 -0.10 -0.55 8.25 8.19 2nwqB1 ILE 126 HA 0.03 0.06 0.48 -0.75 4.18 3.99 2nwqB1 ILE 126 HB 0.02 0.05 0.14 -0.04 1.89 2.06 2nwqB1 ILE 126 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 2nwqB1 ILE 126 HG13 0.02 0.04 0.01 -0.04 1.21 1.23 2nwqB1 ILE 126 HG23 0.01 -0.02 -0.07 -0.04 0.93 0.82 2nwqB1 ILE 126 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.70 2nwqB1 ALA 127 H 0.04 0.32 -0.26 -0.55 8.40 7.95 2nwqB1 ALA 127 HA 0.02 -0.04 0.38 -0.75 4.34 3.95 2nwqB1 ALA 127 HB3 0.03 0.02 0.18 -0.04 1.41 1.60 2nwqB1 HIS 128 H 0.13 0.25 -0.41 -0.55 8.41 7.84 2nwqB1 HIS 128 HA -0.01 -0.01 0.57 -0.75 4.63 4.42 2nwqB1 HIS 128 HB2 0.01 -0.19 -0.08 -0.04 3.26 2.96 2nwqB1 HIS 128 HB3 0.01 0.24 0.09 -0.04 3.20 3.50 2nwqB1 HIS 128 HD2 -0.04 -0.01 -0.13 -0.04 6.97 6.74 2nwqB1 HIS 128 HE1 -0.05 0.01 -0.12 -0.04 7.75 7.54 2nwqB1 GLY 129 H 0.11 0.35 -0.07 -0.55 8.43 8.27 2nwqB1 GLY 129 HA2 0.03 0.27 0.45 -0.51 4.01 4.25 2nwqB1 GLY 129 HA3 -0.02 -0.09 0.45 -0.51 4.01 3.84 2nwqB1 ALA 130 H -0.03 0.07 0.22 -0.55 8.40 8.11 2nwqB1 ALA 130 HA 0.03 -0.00 0.41 -0.75 4.34 4.02 2nwqB1 ALA 130 HB3 -0.01 -0.03 0.13 -0.04 1.41 1.46 2nwqB1 GLY 131 H 0.04 0.24 0.28 -0.55 8.43 8.45 2nwqB1 GLY 131 HA2 0.04 -0.01 0.41 -0.51 4.01 3.94 2nwqB1 GLY 131 HA3 0.10 0.04 0.57 -0.51 4.01 4.21 2nwqB1 ALA 132 H 0.16 0.48 -0.30 -0.55 8.40 8.19 2nwqB1 ALA 132 HA -0.10 0.18 0.59 -0.75 4.34 4.26 2nwqB1 ALA 132 HB3 0.07 -0.05 0.10 -0.04 1.41 1.49 2nwqB1 SER 133 H 0.01 0.69 0.46 -0.55 8.46 9.07 2nwqB1 SER 133 HA 0.02 0.12 0.96 -0.75 4.49 4.83 2nwqB1 SER 133 HB2 0.08 -0.06 0.03 -0.04 3.95 3.96 2nwqB1 SER 133 HB3 0.03 -0.10 -0.12 -0.04 3.93 3.70 2nwqB1 ILE 134 H 0.01 0.71 0.26 -0.55 8.25 8.68 2nwqB1 ILE 134 HA 0.03 0.17 1.04 -0.75 4.18 4.66 2nwqB1 ILE 134 HB 0.02 -0.04 0.25 -0.04 1.89 2.08 2nwqB1 ILE 134 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.41 2nwqB1 ILE 134 HG13 0.01 0.11 -0.14 -0.04 1.21 1.15 2nwqB1 ILE 134 HG23 0.05 -0.04 -0.11 -0.04 0.93 0.79 2nwqB1 ILE 134 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.76 2nwqB1 VAL 135 H 0.03 0.77 0.36 -0.55 8.24 8.84 2nwqB1 VAL 135 HA 0.04 0.24 1.06 -0.75 4.13 4.71 2nwqB1 VAL 135 HB 0.03 -0.08 0.13 -0.04 2.12 2.16 2nwqB1 VAL 135 HG13 0.05 -0.02 -0.15 -0.04 0.97 0.81 2nwqB1 VAL 135 HG23 0.04 0.03 -0.14 -0.04 0.95 0.83 2nwqB1 ASN 136 H 0.05 0.86 0.41 -0.55 8.53 9.31 2nwqB1 ASN 136 HA 0.07 0.07 0.95 -0.75 4.76 5.09 2nwqB1 ASN 136 HB2 0.07 0.00 0.14 -0.04 2.88 3.06 2nwqB1 ASN 136 HB3 0.09 0.02 0.01 -0.04 2.79 2.86 2nwqB1 ASN 136 HD21 0.19 0.02 -0.09 -0.04 7.03 7.11 2nwqB1 ASN 136 HD22 0.12 0.00 -0.05 -0.04 7.74 7.77 2nwqB1 LEU 137 H 0.07 0.58 0.28 -0.55 8.37 8.76 2nwqB1 LEU 137 HA 0.08 0.11 1.06 -0.75 4.35 4.85 2nwqB1 LEU 137 HB2 0.13 0.11 0.30 -0.04 1.64 2.14 2nwqB1 LEU 137 HB3 0.18 -0.00 0.14 -0.04 1.64 1.92 2nwqB1 LEU 137 HG 0.09 0.07 -0.00 -0.04 1.64 1.75 2nwqB1 LEU 137 HD13 0.11 -0.02 -0.20 -0.04 0.93 0.78 2nwqB1 LEU 137 HD23 0.25 -0.03 -0.01 -0.04 0.89 1.06 2nwqB1 GLY 138 H 0.06 0.56 0.21 -0.55 8.43 8.72 2nwqB1 GLY 138 HA2 0.02 0.10 0.78 -0.51 4.01 4.41 2nwqB1 GLY 138 HA3 0.04 -0.03 0.36 -0.51 4.01 3.86 2nwqB1 SER 139 H 0.04 0.32 0.21 -0.55 8.46 8.48 2nwqB1 SER 139 HA 0.13 0.26 0.53 -0.75 4.49 4.65 2nwqB1 SER 139 HB2 0.16 0.29 -0.06 -0.04 3.95 4.30 2nwqB1 SER 139 HB3 0.03 -0.11 -0.11 -0.04 3.93 3.70 2nwqB1 VAL 140 H 0.17 0.60 0.07 -0.55 8.24 8.53 2nwqB1 VAL 140 HA 0.28 0.11 0.49 -0.75 4.13 4.25 2nwqB1 VAL 140 HB 0.48 0.01 0.04 -0.04 2.12 2.60 2nwqB1 VAL 140 HG13 0.16 0.04 -0.22 -0.04 0.97 0.91 2nwqB1 VAL 140 HG23 0.15 0.04 0.03 -0.04 0.95 1.12 2nwqB1 ALA 141 H 0.22 0.06 -0.35 -0.55 8.40 7.79 2nwqB1 ALA 141 HA 0.37 0.22 0.29 -0.75 4.34 4.47 2nwqB1 ALA 141 HB3 0.29 -0.01 -0.04 -0.04 1.41 1.61 2nwqB1 GLY 142 H 0.02 0.21 -0.41 -0.55 8.43 7.71 2nwqB1 GLY 142 HA2 -0.07 0.20 0.34 -0.51 4.01 3.97 2nwqB1 GLY 142 HA3 -0.06 0.08 -0.03 -0.51 4.01 3.49 2nwqB1 LYS 143 H -0.09 0.17 -0.64 -0.55 8.42 7.31 2nwqB1 LYS 143 HA -0.33 0.16 0.74 -0.75 4.32 4.14 2nwqB1 LYS 143 HB2 -0.40 -0.04 -0.08 -0.04 1.87 1.31 2nwqB1 LYS 143 HB3 -1.68 0.02 -0.04 -0.04 1.79 0.05 2nwqB1 LYS 143 HG2 -0.76 -0.01 -0.01 -0.04 1.46 0.64 2nwqB1 LYS 143 HG3 -0.35 0.01 -0.09 -0.04 1.46 0.99 2nwqB1 LYS 143 HD2 -0.32 -0.01 -0.05 -0.04 1.69 1.27 2nwqB1 LYS 143 HD3 -0.82 -0.02 -0.06 -0.04 1.68 0.74 2nwqB1 LYS 143 HE2 -0.18 -0.00 -0.04 -0.04 2.99 2.72 2nwqB1 LYS 143 HE3 -0.13 0.01 -0.07 -0.04 2.99 2.76 2nwqB1 TRP 144 H 0.05 0.39 0.14 -0.55 7.97 8.00 2nwqB1 TRP 144 HA 0.15 0.18 0.78 -0.75 4.62 4.98 2nwqB1 TRP 144 HB2 0.27 -0.05 0.07 -0.04 3.23 3.49 2nwqB1 TRP 144 HB3 0.34 0.02 0.01 -0.04 3.23 3.55 2nwqB1 TRP 144 HD1 0.24 -0.03 0.07 -0.04 7.22 7.46 2nwqB1 TRP 144 HE1 0.42 -0.01 -0.03 -0.04 10.20 10.53 2nwqB1 TRP 144 HE3 0.08 0.05 -0.02 -0.04 7.59 7.66 2nwqB1 TRP 144 HZ2 0.08 -0.00 -0.05 -0.04 7.44 7.44 2nwqB1 TRP 144 HZ3 -0.17 -0.01 -0.03 -0.04 7.13 6.88 2nwqB1 TRP 144 HH2 -0.25 -0.01 -0.03 -0.04 7.19 6.86 2nwqB1 PRO 145 HA 0.05 0.04 0.39 -0.51 4.44 4.41 2nwqB1 PRO 145 HB2 0.13 -0.02 -0.05 -0.04 2.28 2.30 2nwqB1 PRO 145 HB3 0.06 -0.00 0.04 -0.04 2.02 2.08 2nwqB1 PRO 145 HG2 0.17 0.00 0.07 -0.04 2.03 2.23 2nwqB1 PRO 145 HG3 0.10 0.09 0.05 -0.04 2.03 2.23 2nwqB1 PRO 145 HD2 0.36 0.06 0.21 -0.04 3.68 4.27 2nwqB1 PRO 145 HD3 0.26 0.34 0.36 -0.04 3.65 4.57 2nwqB1 TYR 146 H -0.18 0.17 0.21 -0.55 8.29 7.94 2nwqB1 TYR 146 HA 0.09 0.12 0.33 -0.75 4.56 4.34 2nwqB1 TYR 146 HB2 0.05 0.02 0.12 -0.04 3.06 3.22 2nwqB1 TYR 146 HB3 0.09 0.20 0.06 -0.04 2.98 3.30 2nwqB1 TYR 146 HD2 0.09 0.25 -0.27 -0.04 7.15 7.18 2nwqB1 TYR 146 HE2 0.06 -0.00 -0.09 -0.04 6.85 6.78 2nwqB1 PRO 147 HA 0.07 -0.07 0.51 -0.51 4.44 4.45 2nwqB1 PRO 147 HB2 0.13 0.06 0.09 -0.04 2.28 2.52 2nwqB1 PRO 147 HB3 0.10 0.02 0.10 -0.04 2.02 2.20 2nwqB1 PRO 147 HG2 0.11 0.08 0.08 -0.04 2.03 2.26 2nwqB1 PRO 147 HG3 0.11 0.03 0.09 -0.04 2.03 2.22 2nwqB1 PRO 147 HD2 0.22 0.15 0.20 -0.04 3.68 4.22 2nwqB1 PRO 147 HD3 0.17 0.16 0.15 -0.04 3.65 4.08 2nwqB1 GLY 148 H 0.05 0.04 0.20 -0.55 8.43 8.18 2nwqB1 GLY 148 HA2 0.04 0.00 0.16 -0.51 4.01 3.70 2nwqB1 GLY 148 HA3 0.01 0.20 0.37 -0.51 4.01 4.08 2nwqB1 SER 149 H -0.35 0.45 -0.28 -0.55 8.46 7.74 2nwqB1 SER 149 HA -0.38 0.11 0.52 -0.75 4.49 3.98 2nwqB1 SER 149 HB2 -1.92 0.09 0.04 -0.04 3.95 2.12 2nwqB1 SER 149 HB3 -0.55 -0.01 0.13 -0.04 3.93 3.45 2nwqB1 HIS 150 H -0.21 0.05 -0.08 -0.55 8.41 7.63 2nwqB1 HIS 150 HA -0.14 0.07 0.33 -0.75 4.63 4.14 2nwqB1 HIS 150 HB2 -0.32 0.08 0.06 -0.04 3.26 3.04 2nwqB1 HIS 150 HB3 -0.04 -0.03 0.08 -0.04 3.20 3.17 2nwqB1 HIS 150 HD2 0.12 -0.19 -0.04 -0.04 6.97 6.81 2nwqB1 HIS 150 HE1 0.27 -0.01 -0.11 -0.04 7.75 7.86 2nwqB1 VAL 151 H 0.28 0.11 0.09 -0.55 8.24 8.17 2nwqB1 VAL 151 HA -0.32 0.09 0.36 -0.75 4.13 3.51 2nwqB1 VAL 151 HB -0.45 -0.02 0.14 -0.04 2.12 1.75 2nwqB1 VAL 151 HG13 -0.25 0.03 0.00 -0.04 0.97 0.72 2nwqB1 VAL 151 HG23 -1.82 -0.01 0.02 -0.04 0.95 -0.90 2nwqB1 TYR 152 H 0.03 0.17 0.11 -0.55 8.29 8.06 2nwqB1 TYR 152 HA -0.06 0.07 0.42 -0.75 4.56 4.23 2nwqB1 TYR 152 HB2 -0.03 -0.07 0.20 -0.04 3.06 3.12 2nwqB1 TYR 152 HB3 -0.08 0.09 0.19 -0.04 2.98 3.14 2nwqB1 TYR 152 HD2 0.02 0.08 -0.08 -0.04 7.15 7.13 2nwqB1 TYR 152 HE2 0.05 -0.03 -0.18 -0.04 6.85 6.66 2nwqB1 GLY 153 H -0.03 0.44 -0.17 -0.55 8.43 8.12 2nwqB1 GLY 153 HA2 -0.11 -0.10 0.08 -0.51 4.01 3.38 2nwqB1 GLY 153 HA3 -0.09 0.13 0.08 -0.51 4.01 3.62 2nwqB1 GLY 154 H -0.12 0.44 -0.23 -0.55 8.43 7.97 2nwqB1 GLY 154 HA2 -0.07 0.03 0.44 -0.51 4.01 3.90 2nwqB1 GLY 154 HA3 -0.11 0.05 0.31 -0.51 4.01 3.75 2nwqB1 THR 155 H -0.15 0.71 -0.07 -0.55 8.28 8.22 2nwqB1 THR 155 HA -0.09 -0.01 0.36 -0.75 4.39 3.90 2nwqB1 THR 155 HB -0.15 -0.06 0.00 -0.04 4.32 4.06 2nwqB1 THR 155 HG23 -0.13 0.07 0.07 -0.04 1.22 1.19 2nwqB1 LYS 156 H -0.23 0.44 -0.26 -0.55 8.42 7.81 2nwqB1 LYS 156 HA -0.09 0.10 0.54 -0.75 4.32 4.12 2nwqB1 LYS 156 HB2 -0.19 0.07 -0.02 -0.04 1.87 1.68 2nwqB1 LYS 156 HB3 -0.10 -0.16 0.04 -0.04 1.79 1.53 2nwqB1 LYS 156 HG2 -0.89 0.21 -0.06 -0.04 1.46 0.68 2nwqB1 LYS 156 HG3 -0.40 -0.11 -0.18 -0.04 1.46 0.73 2nwqB1 LYS 156 HD2 -0.10 0.01 0.01 -0.04 1.69 1.57 2nwqB1 LYS 156 HD3 -0.22 -0.02 -0.19 -0.04 1.68 1.21 2nwqB1 LYS 156 HE2 -0.38 -0.11 -0.10 -0.04 2.99 2.36 2nwqB1 LYS 156 HE3 -0.04 0.00 -0.16 -0.04 2.99 2.75 2nwqB1 ALA 157 H -0.07 0.60 -0.10 -0.55 8.40 8.29 2nwqB1 ALA 157 HA -0.05 0.06 0.72 -0.75 4.34 4.31 2nwqB1 ALA 157 HB3 -0.05 0.05 0.16 -0.04 1.41 1.52 2nwqB1 PHE 158 H 0.10 0.51 -0.10 -0.55 8.34 8.29 2nwqB1 PHE 158 HA -0.03 -0.01 0.49 -0.75 4.62 4.32 2nwqB1 PHE 158 HB2 -0.08 -0.02 0.13 -0.04 3.15 3.14 2nwqB1 PHE 158 HB3 -0.09 0.27 0.20 -0.04 3.06 3.39 2nwqB1 PHE 158 HD2 -0.08 0.04 -0.19 -0.04 7.28 7.00 2nwqB1 PHE 158 HE2 -0.33 0.01 -0.05 -0.04 7.38 6.97 2nwqB1 PHE 158 HZ -0.20 0.01 -0.04 -0.04 7.32 7.05 2nwqB1 VAL 159 H 0.16 0.44 -0.14 -0.55 8.24 8.16 2nwqB1 VAL 159 HA 0.24 0.01 0.31 -0.75 4.13 3.94 2nwqB1 VAL 159 HB 0.04 0.04 0.20 -0.04 2.12 2.36 2nwqB1 VAL 159 HG13 0.08 0.02 -0.22 -0.04 0.97 0.81 2nwqB1 VAL 159 HG23 0.06 0.07 0.11 -0.04 0.95 1.15 2nwqB1 GLU 160 H 0.01 0.45 -0.19 -0.55 8.60 8.32 2nwqB1 GLU 160 HA 0.00 0.00 0.44 -0.75 4.29 3.98 2nwqB1 GLU 160 HB2 -0.03 0.01 0.16 -0.04 2.09 2.19 2nwqB1 GLU 160 HB3 -0.05 0.15 0.19 -0.04 1.99 2.23 2nwqB1 GLU 160 HG2 -0.05 -0.01 -0.20 -0.04 2.34 2.03 2nwqB1 GLU 160 HG3 -0.03 -0.04 0.01 -0.04 2.34 2.24 2nwqB1 GLN 161 H -0.09 0.52 -0.10 -0.55 8.47 8.26 2nwqB1 GLN 161 HA -0.09 -0.01 0.36 -0.75 4.36 3.87 2nwqB1 GLN 161 HB2 -0.11 0.05 0.13 -0.04 2.15 2.18 2nwqB1 GLN 161 HB3 -0.20 0.06 0.14 -0.04 2.02 1.98 2nwqB1 GLN 161 HG2 -0.10 -0.02 0.00 -0.04 2.40 2.24 2nwqB1 GLN 161 HG3 -0.12 -0.02 -0.07 -0.04 2.39 2.14 2nwqB1 GLN 161 HE21 -0.06 0.00 -0.00 -0.04 6.97 6.86 2nwqB1 GLN 161 HE22 -0.08 -0.00 0.00 -0.04 7.69 7.57 2nwqB1 PHE 162 H -0.16 0.74 -0.03 -0.55 8.34 8.34 2nwqB1 PHE 162 HA -0.23 -0.03 0.45 -0.75 4.62 4.05 2nwqB1 PHE 162 HB2 -0.70 -0.03 0.06 -0.04 3.15 2.45 2nwqB1 PHE 162 HB3 -0.12 0.10 0.08 -0.04 3.06 3.07 2nwqB1 PHE 162 HD2 -0.05 0.01 -0.10 -0.04 7.28 7.10 2nwqB1 PHE 162 HE2 0.03 0.00 -0.06 -0.04 7.38 7.31 2nwqB1 PHE 162 HZ 0.03 0.02 -0.04 -0.04 7.32 7.28 2nwqB1 SER 163 H 0.04 0.61 -0.21 -0.55 8.46 8.35 2nwqB1 SER 163 HA -0.10 -0.01 0.37 -0.75 4.49 4.00 2nwqB1 SER 163 HB2 -0.01 0.17 0.20 -0.04 3.95 4.26 2nwqB1 SER 163 HB3 -0.01 -0.01 -0.13 -0.04 3.93 3.74 2nwqB1 LEU 164 H -0.08 0.43 -0.01 -0.55 8.37 8.17 2nwqB1 LEU 164 HA -0.07 0.04 0.45 -0.75 4.35 4.01 2nwqB1 LEU 164 HB2 -0.08 0.06 0.15 -0.04 1.64 1.72 2nwqB1 LEU 164 HB3 -0.06 -0.05 0.03 -0.04 1.64 1.51 2nwqB1 LEU 164 HG -0.05 0.24 0.09 -0.04 1.64 1.88 2nwqB1 LEU 164 HD13 -0.05 -0.03 -0.02 -0.04 0.93 0.79 2nwqB1 LEU 164 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.79 2nwqB1 ASN 165 H -0.16 0.66 -0.07 -0.55 8.53 8.42 2nwqB1 ASN 165 HA -0.12 -0.05 0.40 -0.75 4.76 4.24 2nwqB1 ASN 165 HB2 -0.26 0.15 0.19 -0.04 2.88 2.92 2nwqB1 ASN 165 HB3 -0.18 -0.06 -0.07 -0.04 2.79 2.43 2nwqB1 ASN 165 HD21 -0.09 -0.08 -0.07 -0.04 7.03 6.75 2nwqB1 ASN 165 HD22 -0.11 -0.02 -0.11 -0.04 7.74 7.45 2nwqB1 LEU 166 H -0.39 0.63 -0.20 -0.55 8.37 7.87 2nwqB1 LEU 166 HA -0.29 -0.04 0.39 -0.75 4.35 3.66 2nwqB1 LEU 166 HB2 -0.81 0.07 0.11 -0.04 1.64 0.97 2nwqB1 LEU 166 HB3 -0.29 0.17 0.16 -0.04 1.64 1.65 2nwqB1 LEU 166 HG -0.13 0.03 -0.16 -0.04 1.64 1.34 2nwqB1 LEU 166 HD13 -0.14 -0.03 -0.01 -0.04 0.93 0.71 2nwqB1 LEU 166 HD23 -0.13 -0.02 -0.06 -0.04 0.89 0.64 2nwqB1 ARG 167 H -0.14 0.46 -0.13 -0.55 8.46 8.10 2nwqB1 ARG 167 HA -0.07 0.05 0.40 -0.75 4.34 3.97 2nwqB1 ARG 167 HB2 -0.07 0.24 0.15 -0.04 1.90 2.17 2nwqB1 ARG 167 HB3 -0.05 -0.08 0.05 -0.04 1.80 1.68 2nwqB1 ARG 167 HG2 -0.06 -0.05 0.09 -0.04 1.67 1.61 2nwqB1 ARG 167 HG3 -0.07 0.15 0.13 -0.04 1.67 1.84 2nwqB1 ARG 167 HD2 -0.03 0.18 0.09 -0.04 3.22 3.42 2nwqB1 ARG 167 HD3 -0.04 -0.09 0.06 -0.04 3.22 3.11 2nwqB1 CYS 168 H -0.09 0.39 -0.40 -0.55 8.50 7.85 2nwqB1 CYS 168 HA -0.04 0.02 0.49 -0.75 4.58 4.30 2nwqB1 CYS 168 HB2 -0.07 0.21 0.10 -0.04 2.97 3.17 2nwqB1 CYS 168 HB3 -0.04 -0.09 0.12 -0.04 2.97 2.92 2nwqB1 ASP 169 H -0.07 0.60 -0.27 -0.55 8.40 8.10 2nwqB1 ASP 169 HA -0.03 0.10 0.85 -0.75 4.63 4.80 2nwqB1 ASP 169 HB2 -0.07 0.18 0.11 -0.04 2.71 2.89 2nwqB1 ASP 169 HB3 -0.03 -0.06 0.09 -0.04 2.70 2.65 2nwqB1 LEU 170 H -0.04 0.27 -0.15 -0.55 8.37 7.89 2nwqB1 LEU 170 HA -0.02 0.16 0.50 -0.75 4.35 4.23 2nwqB1 LEU 170 HB2 -0.04 0.08 0.07 -0.04 1.64 1.72 2nwqB1 LEU 170 HB3 -0.02 -0.06 0.14 -0.04 1.64 1.66 2nwqB1 LEU 170 HG -0.05 0.14 -0.10 -0.04 1.64 1.58 2nwqB1 LEU 170 HD13 -0.04 -0.02 -0.22 -0.04 0.93 0.62 2nwqB1 LEU 170 HD23 -0.01 -0.00 -0.12 -0.04 0.89 0.71 2nwqB1 GLN 171 H -0.02 0.14 -0.42 -0.55 8.47 7.62 2nwqB1 GLN 171 HA -0.01 0.02 0.47 -0.75 4.36 4.08 2nwqB1 GLN 171 HB2 -0.01 0.02 0.01 -0.04 2.15 2.12 2nwqB1 GLN 171 HB3 -0.01 -0.05 0.04 -0.04 2.02 1.95 2nwqB1 GLN 171 HG2 -0.02 -0.05 0.02 -0.04 2.40 2.31 2nwqB1 GLN 171 HG3 -0.02 0.08 0.00 -0.04 2.39 2.41 2nwqB1 GLN 171 HE21 -0.02 0.12 0.13 -0.04 6.97 7.16 2nwqB1 GLN 171 HE22 -0.02 -0.12 0.05 -0.04 7.69 7.56 2nwqB1 GLY 172 H -0.01 0.11 0.19 -0.55 8.43 8.18 2nwqB1 GLY 172 HA2 -0.00 -0.02 0.35 -0.51 4.01 3.82 2nwqB1 GLY 172 HA3 -0.01 0.10 0.44 -0.51 4.01 4.03 2nwqB1 THR 173 H -0.00 0.32 -0.31 -0.55 8.28 7.73 2nwqB1 THR 173 HA 0.00 0.19 0.65 -0.75 4.39 4.48 2nwqB1 THR 173 HB 0.01 0.01 0.11 -0.04 4.32 4.40 2nwqB1 THR 173 HG23 -0.00 0.03 -0.18 -0.04 1.22 1.02 2nwqB1 GLY 174 H 0.00 0.01 -0.05 -0.55 8.43 7.85 2nwqB1 GLY 174 HA2 0.01 -0.04 0.24 -0.51 4.01 3.71 2nwqB1 GLY 174 HA3 0.02 0.08 0.33 -0.51 4.01 3.92 2nwqB1 VAL 175 H 0.01 -0.05 -0.51 -0.55 8.24 7.15 2nwqB1 VAL 175 HA 0.03 0.24 0.39 -0.75 4.13 4.04 2nwqB1 VAL 175 HB 0.00 -0.10 -0.03 -0.04 2.12 1.95 2nwqB1 VAL 175 HG13 0.01 -0.00 -0.26 -0.04 0.97 0.67 2nwqB1 VAL 175 HG23 0.03 0.03 -0.21 -0.04 0.95 0.77 2nwqB1 ARG 176 H 0.01 0.69 0.24 -0.55 8.46 8.85 2nwqB1 ARG 176 HA -0.02 0.05 0.80 -0.75 4.34 4.42 2nwqB1 ARG 176 HB2 -0.01 0.19 0.26 -0.04 1.90 2.30 2nwqB1 ARG 176 HB3 -0.02 -0.10 0.04 -0.04 1.80 1.68 2nwqB1 ARG 176 HG2 -0.05 0.11 0.17 -0.04 1.67 1.86 2nwqB1 ARG 176 HG3 -0.03 -0.15 -0.06 -0.04 1.67 1.39 2nwqB1 ARG 176 HD2 -0.02 0.08 0.02 -0.04 3.22 3.26 2nwqB1 ARG 176 HD3 0.00 0.12 0.07 -0.04 3.22 3.37 2nwqB1 VAL 177 H -0.02 0.23 0.17 -0.55 8.24 8.07 2nwqB1 VAL 177 HA 0.00 0.23 0.92 -0.75 4.13 4.53 2nwqB1 VAL 177 HB -0.04 -0.01 0.07 -0.04 2.12 2.10 2nwqB1 VAL 177 HG13 -0.02 -0.02 -0.05 -0.04 0.97 0.84 2nwqB1 VAL 177 HG23 -0.05 0.01 -0.26 -0.04 0.95 0.61 2nwqB1 THR 178 H 0.02 0.54 0.35 -0.55 8.28 8.64 2nwqB1 THR 178 HA 0.01 0.33 0.99 -0.75 4.39 4.97 2nwqB1 THR 178 HB 0.03 -0.10 0.11 -0.04 4.32 4.31 2nwqB1 THR 178 HG23 0.05 -0.05 -0.37 -0.04 1.22 0.81 2nwqB1 ASN 179 H 0.02 0.71 0.23 -0.55 8.53 8.95 2nwqB1 ASN 179 HA 0.04 0.14 0.95 -0.75 4.76 5.14 2nwqB1 ASN 179 HB2 0.02 0.06 0.14 -0.04 2.88 3.05 2nwqB1 ASN 179 HB3 0.02 -0.06 0.24 -0.04 2.79 2.95 2nwqB1 ASN 179 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.92 2nwqB1 ASN 179 HD22 0.01 -0.02 -0.05 -0.04 7.74 7.63 2nwqB1 LEU 180 H 0.05 0.69 0.27 -0.55 8.37 8.83 2nwqB1 LEU 180 HA 0.05 0.17 0.88 -0.75 4.35 4.70 2nwqB1 LEU 180 HB2 0.05 0.05 -0.03 -0.04 1.64 1.67 2nwqB1 LEU 180 HB3 0.04 0.04 0.13 -0.04 1.64 1.81 2nwqB1 LEU 180 HG -0.02 -0.06 -0.25 -0.04 1.64 1.27 2nwqB1 LEU 180 HD13 0.02 0.03 -0.07 -0.04 0.93 0.87 2nwqB1 LEU 180 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.71 2nwqB1 GLU 181 H 0.05 0.66 0.18 -0.55 8.60 8.95 2nwqB1 GLU 181 HA 0.07 0.17 0.57 -0.75 4.29 4.35 2nwqB1 GLU 181 HB2 0.10 -0.05 0.03 -0.04 2.09 2.12 2nwqB1 GLU 181 HB3 0.10 -0.04 -0.41 -0.04 1.99 1.60 2nwqB1 GLU 181 HG2 0.04 -0.02 -0.16 -0.04 2.34 2.16 2nwqB1 GLU 181 HG3 0.05 -0.04 -0.77 -0.04 2.34 1.54 2nwqB1 PRO 182 HA 0.01 0.19 0.63 -0.51 4.44 4.77 2nwqB1 PRO 182 HB2 0.12 0.06 -0.03 -0.04 2.28 2.39 2nwqB1 PRO 182 HB3 -0.10 -0.03 0.02 -0.04 2.02 1.86 2nwqB1 PRO 182 HG2 -0.03 0.03 0.00 -0.04 2.03 1.99 2nwqB1 PRO 182 HG3 -0.14 0.01 -0.09 -0.04 2.03 1.77 2nwqB1 PRO 182 HD2 0.13 0.23 0.12 -0.04 3.68 4.11 2nwqB1 PRO 182 HD3 0.05 0.30 -0.36 -0.04 3.65 3.60 2nwqB1 GLY 183 H 0.01 0.34 0.25 -0.55 8.43 8.49 2nwqB1 GLY 183 HA2 0.05 0.03 0.81 -0.51 4.01 4.39 2nwqB1 GLY 183 HA3 -0.03 0.04 0.45 -0.51 4.01 3.97 2nwqB1 LEU 184 H -0.06 0.17 0.17 -0.55 8.37 8.10 2nwqB1 LEU 184 HA -0.01 0.04 0.44 -0.75 4.35 4.06 2nwqB1 LEU 184 HB2 -0.09 0.02 0.12 -0.04 1.64 1.66 2nwqB1 LEU 184 HB3 -0.06 0.01 0.16 -0.04 1.64 1.70 2nwqB1 LEU 184 HG -0.03 0.06 -0.20 -0.04 1.64 1.43 2nwqB1 LEU 184 HD13 -0.06 -0.00 0.01 -0.04 0.93 0.84 2nwqB1 LEU 184 HD23 -0.06 0.00 -0.10 -0.04 0.89 0.69 2nwqB1 CYS 185 H 0.03 0.16 0.25 -0.55 8.50 8.40 2nwqB1 CYS 185 HA 0.06 0.00 0.89 -0.75 4.58 4.78 2nwqB1 CYS 185 HB2 0.14 0.00 -0.00 -0.04 2.97 3.07 2nwqB1 CYS 185 HB3 0.24 0.00 0.02 -0.04 2.97 3.19 2nwqB1 GLU 186 H 0.07 0.56 0.11 -0.55 8.60 8.79 2nwqB1 GLU 186 HA 0.00 0.13 0.38 -0.75 4.29 4.04 2nwqB1 GLU 186 HB2 0.02 0.09 0.06 -0.04 2.09 2.22 2nwqB1 GLU 186 HB3 0.04 -0.04 0.14 -0.04 1.99 2.09 2nwqB1 GLU 186 HG2 0.01 -0.01 0.05 -0.04 2.34 2.35 2nwqB1 GLU 186 HG3 -0.00 0.00 0.07 -0.04 2.34 2.37 2nwqB1 GLY 207 HA2 -0.06 0.02 0.18 -0.51 4.01 3.64 2nwqB1 GLY 207 HA3 -0.11 -0.08 0.23 -0.51 4.01 3.54 2nwqB1 ALA 208 H -0.13 0.09 0.11 -0.55 8.40 7.92 2nwqB1 ALA 208 HA -0.02 0.13 0.33 -0.75 4.34 4.03 2nwqB1 ALA 208 HB3 -0.06 -0.01 -0.09 -0.04 1.41 1.22 2nwqB1 HIS 209 H -0.30 0.06 -0.17 -0.55 8.41 7.46 2nwqB1 HIS 209 HA -0.02 0.00 0.31 -0.75 4.63 4.17 2nwqB1 HIS 209 HB2 -0.03 0.06 -0.04 -0.04 3.26 3.21 2nwqB1 HIS 209 HB3 -0.03 -0.03 0.12 -0.04 3.20 3.22 2nwqB1 HIS 209 HD2 -0.03 0.17 -0.18 -0.04 6.97 6.88 2nwqB1 HIS 209 HE1 -0.02 -0.04 -0.01 -0.04 7.75 7.64 2nwqB1 PRO 210 HA -0.00 0.14 0.26 -0.51 4.44 4.33 2nwqB1 PRO 210 HB2 0.01 -0.09 -0.35 -0.04 2.28 1.81 2nwqB1 PRO 210 HB3 -0.02 0.02 -0.28 -0.04 2.02 1.70 2nwqB1 PRO 210 HG2 -0.00 -0.02 -0.13 -0.04 2.03 1.84 2nwqB1 PRO 210 HG3 -0.02 0.06 -0.12 -0.04 2.03 1.91 2nwqB1 PRO 210 HD2 -0.03 0.07 0.20 -0.04 3.68 3.87 2nwqB1 PRO 210 HD3 -0.05 0.01 -0.57 -0.04 3.65 3.00 2nwqB1 ILE 211 H 0.00 0.52 0.28 -0.55 8.25 8.50 2nwqB1 ILE 211 HA -0.00 0.03 0.50 -0.75 4.18 3.95 2nwqB1 ILE 211 HB 0.04 -0.03 0.02 -0.04 1.89 1.89 2nwqB1 ILE 211 HG12 -0.04 -0.01 -0.09 -0.04 1.49 1.31 2nwqB1 ILE 211 HG13 -0.02 0.07 0.03 -0.04 1.21 1.25 2nwqB1 ILE 211 HG23 -0.06 -0.02 -0.20 -0.04 0.93 0.61 2nwqB1 ILE 211 HD13 -0.02 0.01 -0.39 -0.04 0.88 0.44 2nwqB1 GLN 212 H 0.01 0.14 0.23 -0.55 8.47 8.30 2nwqB1 GLN 212 HA 0.06 0.16 0.85 -0.75 4.36 4.68 2nwqB1 GLN 212 HB2 0.01 -0.10 0.14 -0.04 2.15 2.16 2nwqB1 GLN 212 HB3 0.03 -0.02 0.13 -0.04 2.02 2.13 2nwqB1 GLN 212 HG2 0.02 0.15 0.03 -0.04 2.40 2.56 2nwqB1 GLN 212 HG3 0.02 0.03 0.03 -0.04 2.39 2.43 2nwqB1 GLN 212 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.84 2nwqB1 GLN 212 HE22 0.03 0.27 -0.12 -0.04 7.69 7.82 2nwqB1 PRO 213 HA 0.34 0.08 0.43 -0.51 4.44 4.78 2nwqB1 PRO 213 HB2 0.10 0.05 0.02 -0.04 2.28 2.41 2nwqB1 PRO 213 HB3 0.21 0.07 0.10 -0.04 2.02 2.35 2nwqB1 PRO 213 HG2 0.07 0.10 0.08 -0.04 2.03 2.23 2nwqB1 PRO 213 HG3 0.13 0.05 0.04 -0.04 2.03 2.22 2nwqB1 PRO 213 HD2 0.06 0.13 0.22 -0.04 3.68 4.06 2nwqB1 PRO 213 HD3 0.10 0.11 0.23 -0.04 3.65 4.05 2nwqB1 GLU 214 H 0.04 0.11 -0.29 -0.55 8.60 7.91 2nwqB1 GLU 214 HA 0.02 0.11 0.40 -0.75 4.29 4.06 2nwqB1 GLU 214 HB2 -0.01 0.09 -0.05 -0.04 2.09 2.08 2nwqB1 GLU 214 HB3 -0.00 0.07 0.05 -0.04 1.99 2.07 2nwqB1 GLU 214 HG2 0.01 -0.16 0.01 -0.04 2.34 2.16 2nwqB1 GLU 214 HG3 -0.00 0.10 -0.01 -0.04 2.34 2.39 2nwqB1 ASP 215 H -0.01 0.13 -0.26 -0.55 8.40 7.72 2nwqB1 ASP 215 HA -0.04 0.10 0.43 -0.75 4.63 4.37 2nwqB1 ASP 215 HB2 -0.05 0.09 0.13 -0.04 2.71 2.85 2nwqB1 ASP 215 HB3 -0.05 0.05 0.01 -0.04 2.70 2.66 2nwqB1 ILE 216 H -0.09 0.25 -0.20 -0.55 8.25 7.66 2nwqB1 ILE 216 HA -0.13 0.07 0.45 -0.75 4.18 3.81 2nwqB1 ILE 216 HB -0.30 0.07 0.12 -0.04 1.89 1.74 2nwqB1 ILE 216 HG12 -0.40 0.01 -0.05 -0.04 1.49 1.00 2nwqB1 ILE 216 HG13 -1.81 -0.02 -0.05 -0.04 1.21 -0.71 2nwqB1 ILE 216 HG23 -0.34 0.01 -0.14 -0.04 0.93 0.42 2nwqB1 ILE 216 HD13 -0.31 0.01 -0.10 -0.04 0.88 0.43 2nwqB1 ALA 217 H 0.01 0.47 -0.07 -0.55 8.40 8.26 2nwqB1 ALA 217 HA 0.11 0.03 0.36 -0.75 4.34 4.08 2nwqB1 ALA 217 HB3 0.03 -0.00 -0.11 -0.04 1.41 1.29 2nwqB1 GLU 218 H -0.01 0.50 -0.25 -0.55 8.60 8.30 2nwqB1 GLU 218 HA -0.00 0.05 0.35 -0.75 4.29 3.94 2nwqB1 GLU 218 HB2 -0.03 0.07 0.15 -0.04 2.09 2.24 2nwqB1 GLU 218 HB3 -0.02 -0.01 -0.06 -0.04 1.99 1.86 2nwqB1 GLU 218 HG2 -0.06 0.03 0.02 -0.04 2.34 2.29 2nwqB1 GLU 218 HG3 -0.05 -0.06 -0.02 -0.04 2.34 2.17 2nwqB1 THR 219 H 0.02 0.35 -0.26 -0.55 8.28 7.84 2nwqB1 THR 219 HA 0.13 0.08 0.57 -0.75 4.39 4.41 2nwqB1 THR 219 HB -0.03 -0.03 0.03 -0.04 4.32 4.24 2nwqB1 THR 219 HG23 -0.05 -0.02 0.07 -0.04 1.22 1.19 2nwqB1 ILE 220 H 0.11 0.60 -0.08 -0.55 8.25 8.32 2nwqB1 ILE 220 HA 0.15 0.02 0.45 -0.75 4.18 4.04 2nwqB1 ILE 220 HB 0.22 0.04 0.05 -0.04 1.89 2.16 2nwqB1 ILE 220 HG12 0.07 -0.02 -0.07 -0.04 1.49 1.43 2nwqB1 ILE 220 HG13 0.05 0.13 -0.01 -0.04 1.21 1.34 2nwqB1 ILE 220 HG23 0.13 0.00 -0.15 -0.04 0.93 0.87 2nwqB1 ILE 220 HD13 0.06 -0.03 -0.14 -0.04 0.88 0.73 2nwqB1 PHE 221 H 0.22 0.59 -0.11 -0.55 8.34 8.49 2nwqB1 PHE 221 HA -0.20 0.07 0.47 -0.75 4.62 4.20 2nwqB1 PHE 221 HB2 -0.49 -0.02 0.03 -0.04 3.15 2.63 2nwqB1 PHE 221 HB3 -0.13 0.03 0.06 -0.04 3.06 2.99 2nwqB1 PHE 221 HD2 -1.14 -0.04 -0.16 -0.04 7.28 5.91 2nwqB1 PHE 221 HE2 -0.24 -0.03 -0.06 -0.04 7.38 7.02 2nwqB1 PHE 221 HZ 0.03 0.01 -0.02 -0.04 7.32 7.30 2nwqB1 TRP 222 H 0.37 0.38 -0.23 -0.55 7.97 7.94 2nwqB1 TRP 222 HA -0.02 0.03 0.38 -0.75 4.62 4.25 2nwqB1 TRP 222 HB2 0.06 -0.01 0.09 -0.04 3.23 3.32 2nwqB1 TRP 222 HB3 0.03 0.08 0.07 -0.04 3.23 3.37 2nwqB1 TRP 222 HD1 0.04 -0.01 -0.03 -0.04 7.22 7.18 2nwqB1 TRP 222 HE1 0.02 -0.05 -0.05 -0.04 10.20 10.08 2nwqB1 TRP 222 HE3 0.01 0.10 -0.18 -0.04 7.59 7.48 2nwqB1 TRP 222 HZ2 0.01 -0.04 -0.05 -0.04 7.44 7.32 2nwqB1 TRP 222 HZ3 0.00 -0.05 -0.09 -0.04 7.13 6.96 2nwqB1 TRP 222 HH2 0.00 -0.05 -0.05 -0.04 7.19 7.05 2nwqB1 ILE 223 H 0.24 0.32 -0.32 -0.55 8.25 7.93 2nwqB1 ILE 223 HA -0.15 -0.06 0.20 -0.75 4.18 3.42 2nwqB1 ILE 223 HB 0.11 0.09 0.12 -0.04 1.89 2.16 2nwqB1 ILE 223 HG12 0.16 -0.09 -0.06 -0.04 1.49 1.47 2nwqB1 ILE 223 HG13 0.36 0.09 -0.02 -0.04 1.21 1.60 2nwqB1 ILE 223 HG23 0.02 -0.02 -0.00 -0.04 0.93 0.88 2nwqB1 ILE 223 HD13 0.13 -0.06 -0.18 -0.04 0.88 0.73 2nwqB1 ASN 225 HA -0.03 -0.07 0.25 -0.75 4.76 4.16 2nwqB1 ASN 225 HB2 -0.31 0.07 0.04 -0.04 2.88 2.63 2nwqB1 ASN 225 HB3 -0.15 -0.15 0.08 -0.04 2.79 2.53 2nwqB1 ASN 225 HD21 -1.57 -0.15 0.02 -0.04 7.03 5.28 2nwqB1 ASN 225 HD22 -1.23 0.74 0.14 -0.04 7.74 7.35 2nwqB1 GLN 226 H -0.25 0.51 -0.50 -0.55 8.47 7.68 2nwqB1 GLN 226 HA -0.39 -0.09 0.49 -0.75 4.36 3.62 2nwqB1 GLN 226 HB2 -0.21 0.14 0.18 -0.04 2.15 2.21 2nwqB1 GLN 226 HB3 -0.28 -0.09 0.00 -0.04 2.02 1.61 2nwqB1 GLN 226 HG2 -0.54 0.27 0.10 -0.04 2.40 2.19 2nwqB1 GLN 226 HG3 -0.37 -0.22 0.00 -0.04 2.39 1.77 2nwqB1 GLN 226 HE21 -2.04 -0.18 -0.07 -0.04 6.97 4.64 2nwqB1 GLN 226 HE22 -1.79 0.50 -0.13 -0.04 7.69 6.23 2nwqB1 PRO 227 HA -0.01 0.05 0.50 -0.51 4.44 4.47 2nwqB1 PRO 227 HB2 -0.10 -0.08 0.04 -0.04 2.28 2.10 2nwqB1 PRO 227 HB3 0.14 -0.03 0.12 -0.04 2.02 2.20 2nwqB1 PRO 227 HG2 -0.01 -0.04 0.09 -0.04 2.03 2.03 2nwqB1 PRO 227 HG3 -0.01 0.07 0.12 -0.04 2.03 2.16 2nwqB1 PRO 227 HD2 -0.22 0.01 0.21 -0.04 3.68 3.64 2nwqB1 PRO 227 HD3 -0.18 0.22 0.24 -0.04 3.65 3.88 2nwqB1 ALA 228 H 0.04 0.08 0.19 -0.55 8.40 8.17 2nwqB1 ALA 228 HA -0.00 0.27 0.32 -0.75 4.34 4.17 2nwqB1 ALA 228 HB3 0.04 -0.02 0.11 -0.04 1.41 1.50 2nwqB1 HIS 229 H 0.28 -0.02 -0.29 -0.55 8.41 7.84 2nwqB1 HIS 229 HA -0.02 0.11 0.52 -0.75 4.63 4.49 2nwqB1 HIS 229 HB2 -0.02 -0.03 0.12 -0.04 3.26 3.30 2nwqB1 HIS 229 HB3 -0.02 -0.05 0.06 -0.04 3.20 3.16 2nwqB1 HIS 229 HD2 -0.01 -0.03 -0.07 -0.04 6.97 6.81 2nwqB1 HIS 229 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.66 2nwqB1 LEU 230 H -0.23 0.66 -0.35 -0.55 8.37 7.90 2nwqB1 LEU 230 HA -0.20 0.06 0.85 -0.75 4.35 4.31 2nwqB1 LEU 230 HB2 -0.29 0.21 0.02 -0.04 1.64 1.54 2nwqB1 LEU 230 HB3 -0.22 -0.07 -0.10 -0.04 1.64 1.21 2nwqB1 LEU 230 HG -1.09 -0.10 -0.17 -0.04 1.64 0.24 2nwqB1 LEU 230 HD13 -0.22 -0.01 -0.02 -0.04 0.93 0.65 2nwqB1 LEU 230 HD23 -0.23 0.01 -0.10 -0.04 0.89 0.52 2nwqB1 ASN 231 H -0.08 0.13 0.12 -0.55 8.53 8.15 2nwqB1 ASN 231 HA -0.06 0.28 0.83 -0.75 4.76 5.05 2nwqB1 ASN 231 HB2 -0.04 0.08 -0.06 -0.04 2.88 2.82 2nwqB1 ASN 231 HB3 -0.03 -0.10 0.13 -0.04 2.79 2.75 2nwqB1 ASN 231 HD21 -0.02 0.53 -0.16 -0.04 7.03 7.34 2nwqB1 ASN 231 HD22 -0.02 -0.27 -0.81 -0.04 7.74 6.60 2nwqB1 ILE 232 H -0.06 0.29 -0.02 -0.55 8.25 7.91 2nwqB1 ILE 232 HA 0.01 0.02 0.75 -0.75 4.18 4.20 2nwqB1 ILE 232 HB 0.01 0.07 0.10 -0.04 1.89 2.03 2nwqB1 ILE 232 HG12 0.03 -0.04 -0.03 -0.04 1.49 1.42 2nwqB1 ILE 232 HG13 -0.10 0.03 -0.06 -0.04 1.21 1.04 2nwqB1 ILE 232 HG23 0.10 -0.02 -0.19 -0.04 0.93 0.78 2nwqB1 ILE 232 HD13 -0.02 0.01 -0.06 -0.04 0.88 0.77 2nwqB1 ASN 233 H 0.00 0.18 0.15 -0.55 8.53 8.31 2nwqB1 ASN 233 HA -0.01 0.25 0.59 -0.75 4.76 4.84 2nwqB1 ASN 233 HB2 0.00 -0.07 0.18 -0.04 2.88 2.95 2nwqB1 ASN 233 HB3 -0.01 -0.04 0.01 -0.04 2.79 2.71 2nwqB1 ASN 233 HD21 -0.01 0.00 0.06 -0.04 7.03 7.04 2nwqB1 ASN 233 HD22 -0.01 -0.06 0.06 -0.04 7.74 7.70 2nwqB1 SER 234 H 0.03 0.19 0.06 -0.55 8.46 8.20 2nwqB1 SER 234 HA 0.04 0.37 0.74 -0.75 4.49 4.89 2nwqB1 SER 234 HB2 0.03 -0.02 0.04 -0.04 3.95 3.96 2nwqB1 SER 234 HB3 0.01 0.06 -0.19 -0.04 3.93 3.77 2nwqB1 LEU 235 H 0.06 0.53 0.21 -0.55 8.37 8.62 2nwqB1 LEU 235 HA 0.08 0.10 0.72 -0.75 4.35 4.50 2nwqB1 LEU 235 HB2 0.10 0.07 -0.29 -0.04 1.64 1.49 2nwqB1 LEU 235 HB3 0.08 -0.05 0.05 -0.04 1.64 1.68 2nwqB1 LEU 235 HG 0.08 0.03 -0.01 -0.04 1.64 1.70 2nwqB1 LEU 235 HD13 0.17 0.01 -0.09 -0.04 0.93 0.98 2nwqB1 LEU 235 HD23 0.03 -0.01 -0.35 -0.04 0.89 0.51 2nwqB1 GLU 236 H 0.09 0.23 0.09 -0.55 8.60 8.46 2nwqB1 GLU 236 HA 0.09 0.17 0.97 -0.75 4.29 4.77 2nwqB1 GLU 236 HB2 0.16 -0.02 -0.03 -0.04 2.09 2.17 2nwqB1 GLU 236 HB3 0.20 -0.01 0.10 -0.04 1.99 2.24 2nwqB1 GLU 236 HG2 0.20 -0.01 -0.23 -0.04 2.34 2.26 2nwqB1 GLU 236 HG3 0.20 0.10 0.00 -0.04 2.34 2.60 2nwqB1 ILE 237 H 0.06 0.57 0.09 -0.55 8.25 8.42 2nwqB1 ILE 237 HA 0.02 0.26 0.68 -0.75 4.18 4.38 2nwqB1 ILE 237 HB -0.00 0.07 -0.28 -0.04 1.89 1.63 2nwqB1 ILE 237 HG12 -0.04 -0.06 -0.07 -0.04 1.49 1.28 2nwqB1 ILE 237 HG13 -0.03 0.06 0.00 -0.04 1.21 1.20 2nwqB1 ILE 237 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 2nwqB1 ILE 237 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.69 2nwqB1 PRO 239 HA -0.04 -0.03 0.30 -0.51 4.44 4.15 2nwqB1 PRO 239 HB2 -0.03 0.05 -0.00 -0.04 2.28 2.25 2nwqB1 PRO 239 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 2nwqB1 PRO 239 HG2 -0.09 -0.06 0.08 -0.04 2.03 1.92 2nwqB1 PRO 239 HG3 -0.05 0.02 0.11 -0.04 2.03 2.07 2nwqB1 PRO 239 HD2 -0.09 -0.14 0.28 -0.04 3.68 3.69 2nwqB1 PRO 239 HD3 -0.04 0.08 0.34 -0.04 3.65 3.99 2nwqB1 VAL 240 H -0.04 0.17 0.15 -0.55 8.24 7.96 2nwqB1 VAL 240 HA -0.06 0.13 0.44 -0.75 4.13 3.89 2nwqB1 VAL 240 HB -0.04 -0.02 0.14 -0.04 2.12 2.16 2nwqB1 VAL 240 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.87 2nwqB1 VAL 240 HG23 -0.03 0.01 0.05 -0.04 0.95 0.93 2nwqB1 SER 241 H -0.04 0.10 -0.31 -0.55 8.46 7.66 2nwqB1 SER 241 HA -0.04 0.07 0.43 -0.75 4.49 4.18 2nwqB1 SER 241 HB2 -0.03 -0.07 0.08 -0.04 3.95 3.88 2nwqB1 SER 241 HB3 -0.00 0.09 0.09 -0.04 3.93 4.07 2nwqB1 GLN 242 H -0.12 0.51 -0.45 -0.55 8.47 7.86 2nwqB1 GLN 242 HA -0.19 0.08 0.84 -0.75 4.36 4.34 2nwqB1 GLN 242 HB2 -0.16 -0.09 -0.02 -0.04 2.15 1.84 2nwqB1 GLN 242 HB3 -0.20 0.16 0.15 -0.04 2.02 2.09 2nwqB1 GLN 242 HG2 -0.46 0.09 -0.26 -0.04 2.40 1.73 2nwqB1 GLN 242 HG3 -0.29 0.01 0.03 -0.04 2.39 2.10 2nwqB1 GLN 242 HE21 -0.15 -0.11 0.03 -0.04 6.97 6.70 2nwqB1 GLN 242 HE22 -0.24 0.09 0.00 -0.04 7.69 7.50 2nwqB1 SER 243 H -0.27 0.11 0.08 -0.55 8.46 7.84 2nwqB1 SER 243 HA -0.81 0.18 0.60 -0.75 4.49 3.70 2nwqB1 SER 243 HB2 0.06 -0.13 0.20 -0.04 3.95 4.04 2nwqB1 SER 243 HB3 -0.11 0.12 -0.06 -0.04 3.93 3.84 2nwqB1 TRP 244 H 0.20 0.20 0.14 -0.55 7.97 7.97 2nwqB1 TRP 244 HA -0.23 0.19 1.01 -0.75 4.62 4.84 2nwqB1 TRP 244 HB2 -0.30 0.01 0.11 -0.04 3.23 3.01 2nwqB1 TRP 244 HB3 -0.33 -0.06 0.05 -0.04 3.23 2.85 2nwqB1 TRP 244 HD1 -0.67 0.02 -0.01 -0.04 7.22 6.51 2nwqB1 TRP 244 HE1 -3.57 0.01 -0.06 -0.04 10.20 6.54 2nwqB1 TRP 244 HE3 -0.24 -0.04 0.05 -0.04 7.59 7.32 2nwqB1 TRP 244 HZ2 -0.23 0.00 -0.06 -0.04 7.44 7.12 2nwqB1 TRP 244 HZ3 -0.15 0.03 0.01 -0.04 7.13 6.98 2nwqB1 TRP 244 HH2 -0.09 0.03 -0.03 -0.04 7.19 7.06 2nwqB1 ALA 245 H -0.01 0.19 0.15 -0.55 8.40 8.18 2nwqB1 ALA 245 HA -0.02 0.13 0.48 -0.75 4.34 4.18 2nwqB1 ALA 245 HB3 -0.02 0.01 0.04 -0.04 1.41 1.40 2nwqB1 GLY 246 H -0.07 -0.00 -0.19 -0.55 8.43 7.63 2nwqB1 GLY 246 HA2 -0.51 0.00 0.26 -0.51 4.01 3.26 2nwqB1 GLY 246 HA3 -0.27 0.12 0.70 -0.51 4.01 4.05 2nwqB1 PHE 247 H -0.11 0.14 0.18 -0.55 8.34 8.00 2nwqB1 PHE 247 HA 0.07 0.16 0.71 -0.75 4.62 4.80 2nwqB1 PHE 247 HB2 0.04 -0.01 -0.00 -0.04 3.15 3.13 2nwqB1 PHE 247 HB3 0.05 0.04 0.03 -0.04 3.06 3.14 2nwqB1 PHE 247 HD2 0.04 0.03 -0.02 -0.04 7.28 7.29 2nwqB1 PHE 247 HE2 0.03 0.02 -0.02 -0.04 7.38 7.37 2nwqB1 PHE 247 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 2nwqB1 ALA 248 H 0.21 0.19 0.16 -0.55 8.40 8.41 2nwqB1 ALA 248 HA 0.11 0.19 0.80 -0.75 4.34 4.69 2nwqB1 ALA 248 HB3 0.11 0.01 0.02 -0.04 1.41 1.50 2nwqB1 ILE 249 H 0.08 0.23 0.07 -0.55 8.25 8.09 2nwqB1 ILE 249 HA 0.09 0.17 0.92 -0.75 4.18 4.60 2nwqB1 ILE 249 HB 0.05 -0.00 0.06 -0.04 1.89 1.96 2nwqB1 ILE 249 HG12 0.03 0.02 -0.06 -0.04 1.49 1.44 2nwqB1 ILE 249 HG13 0.05 0.08 -0.11 -0.04 1.21 1.20 2nwqB1 ILE 249 HG23 0.03 -0.00 -0.21 -0.04 0.93 0.71 2nwqB1 ILE 249 HD13 0.09 -0.02 -0.24 -0.04 0.88 0.66 2nwqB1 HIS 250 H 0.15 0.20 0.10 -0.55 8.41 8.32 2nwqB1 HIS 250 HA 0.03 0.10 0.87 -0.75 4.63 4.88 2nwqB1 HIS 250 HB2 0.04 -0.00 0.03 -0.04 3.26 3.29 2nwqB1 HIS 250 HB3 0.03 0.03 0.13 -0.04 3.20 3.35 2nwqB1 HIS 250 HD2 0.03 0.00 -0.00 -0.04 6.97 6.96 2nwqB1 HIS 250 HE1 0.02 0.04 -0.05 -0.04 7.75 7.72 2nwqB1 ARG 251 H -0.30 0.16 0.05 -0.55 8.46 7.82 2nwqB1 ARG 251 HA -0.02 0.24 0.68 -0.75 4.34 4.49 2nwqB1 ARG 251 HB2 -0.09 0.02 0.06 -0.04 1.90 1.85 2nwqB1 ARG 251 HB3 -0.05 0.02 0.05 -0.04 1.80 1.78 2nwqB1 ARG 251 HG2 -0.01 0.01 -0.03 -0.04 1.67 1.60 2nwqB1 ARG 251 HG3 -0.01 0.02 -0.27 -0.04 1.67 1.37 2nwqB1 ARG 251 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 2nwqB1 ARG 251 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12