============================================================================= 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 28.597 51.179 72.789 -99.200 -91.000 PHE 13 1.000 42.786 61.305 70.271 -99.200 -91.000 PHE 21 1.000 31.101 63.494 76.384 -99.200 -91.000 TRP 26 1.040 26.693 63.621 79.000 -99.200 -91.000 TRP6 26 1.020 26.298 63.424 76.672 -99.200 -91.000 PHE 74 1.000 23.083 52.422 78.783 -99.200 -91.000 TRP 101 1.040 48.639 47.418 54.552 -99.200 -91.000 TRP6 101 1.020 48.804 47.623 52.206 -99.200 -91.000 TYR 113 0.840 31.299 44.717 61.876 -99.200 -91.000 HIS 125 0.900 18.642 61.587 72.954 -99.200 -91.000 TRP 141 1.040 45.326 67.593 54.996 -99.200 -91.000 TRP6 141 1.020 44.836 69.031 53.180 -99.200 -91.000 TYR 143 0.840 50.724 60.759 56.780 -99.200 -91.000 HIS 147 0.900 50.885 52.101 54.265 -99.200 -91.000 TYR 149 0.840 45.529 56.407 60.892 -99.200 -91.000 PHE 155 1.000 34.147 53.302 54.964 -99.200 -91.000 PHE 159 1.000 29.257 55.102 57.826 -99.200 -91.000 HIS 186 0.900 54.122 73.590 74.134 -99.200 -91.000 PHE 198 1.000 30.489 68.316 77.963 -99.200 -91.000 TRP 199 1.040 31.754 73.911 71.419 -99.200 -91.000 TRP6 199 1.020 31.817 73.922 69.060 -99.200 -91.000 HIS 205 0.900 19.717 75.660 66.178 -99.200 -91.000 TRP 219 1.040 48.470 70.884 55.258 -99.200 -91.000 TRP6 219 1.020 47.398 72.611 56.462 -99.200 -91.000 PHE 222 1.000 52.726 70.092 45.809 -99.200 -91.000 HIS 225 0.900 63.837 59.486 44.074 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nwqA1 SER 2 HA -0.08 -0.07 0.18 -0.75 4.49 3.75 2nwqA1 SER 2 HB2 -0.08 -0.07 0.03 -0.04 3.95 3.79 2nwqA1 SER 2 HB3 -0.07 -0.05 0.05 -0.04 3.93 3.83 2nwqA1 SER 3 H -0.18 0.10 0.07 -0.55 8.46 7.90 2nwqA1 SER 3 HA -0.55 0.20 0.80 -0.75 4.49 4.19 2nwqA1 SER 3 HB2 -0.52 0.00 0.19 -0.04 3.95 3.58 2nwqA1 SER 3 HB3 -1.93 -0.01 0.05 -0.04 3.93 2.01 2nwqA1 THR 4 H -0.11 0.28 0.22 -0.55 8.28 8.13 2nwqA1 THR 4 HA 0.24 0.27 1.05 -0.75 4.39 5.19 2nwqA1 THR 4 HB 0.48 -0.02 -0.01 -0.04 4.32 4.73 2nwqA1 THR 4 HG23 -0.07 0.03 -0.16 -0.04 1.22 0.98 2nwqA1 LEU 5 H 0.34 0.80 0.35 -0.55 8.37 9.31 2nwqA1 LEU 5 HA 0.22 0.24 1.06 -0.75 4.35 5.11 2nwqA1 LEU 5 HB2 0.46 0.04 -0.27 -0.04 1.64 1.84 2nwqA1 LEU 5 HB3 0.14 0.00 -0.08 -0.04 1.64 1.67 2nwqA1 LEU 5 HG -0.15 -0.05 -0.40 -0.04 1.64 1.00 2nwqA1 LEU 5 HD13 -0.24 0.02 -0.19 -0.04 0.93 0.48 2nwqA1 LEU 5 HD23 -1.04 -0.01 -0.20 -0.04 0.89 -0.40 2nwqA1 PHE 6 H 0.19 0.60 0.28 -0.55 8.34 8.86 2nwqA1 PHE 6 HA -0.05 0.21 0.97 -0.75 4.62 5.00 2nwqA1 PHE 6 HB2 -0.04 0.09 0.07 -0.04 3.15 3.23 2nwqA1 PHE 6 HB3 -0.02 -0.05 0.15 -0.04 3.06 3.10 2nwqA1 PHE 6 HD2 -0.10 -0.01 -0.22 -0.04 7.28 6.92 2nwqA1 PHE 6 HE2 -0.07 -0.04 -0.16 -0.04 7.38 7.07 2nwqA1 PHE 6 HZ -0.04 -0.05 -0.17 -0.04 7.32 7.02 2nwqA1 ILE 7 H -0.42 0.53 0.28 -0.55 8.25 8.09 2nwqA1 ILE 7 HA 0.03 0.28 1.11 -0.75 4.18 4.84 2nwqA1 ILE 7 HB -0.10 -0.11 0.11 -0.04 1.89 1.76 2nwqA1 ILE 7 HG12 -0.11 0.08 -0.38 -0.04 1.49 1.03 2nwqA1 ILE 7 HG13 -0.10 0.11 -0.37 -0.04 1.21 0.81 2nwqA1 ILE 7 HG23 -0.01 0.02 -0.12 -0.04 0.93 0.78 2nwqA1 ILE 7 HD13 -0.08 -0.00 -0.22 -0.04 0.88 0.54 2nwqA1 THR 8 H 0.10 0.51 0.32 -0.55 8.28 8.65 2nwqA1 THR 8 HA 0.03 0.10 0.88 -0.75 4.39 4.64 2nwqA1 THR 8 HB 0.08 -0.05 0.12 -0.04 4.32 4.42 2nwqA1 THR 8 HG23 0.26 0.07 -0.03 -0.04 1.22 1.48 2nwqA1 GLY 9 H 0.00 0.19 0.15 -0.55 8.43 8.23 2nwqA1 GLY 9 HA2 -0.01 -0.06 0.50 -0.51 4.01 3.93 2nwqA1 GLY 9 HA3 0.00 0.03 0.45 -0.51 4.01 3.98 2nwqA1 ALA 10 H -0.03 0.87 0.22 -0.55 8.40 8.91 2nwqA1 ALA 10 HA -0.01 0.06 0.08 -0.75 4.34 3.72 2nwqA1 ALA 10 HB3 -0.05 0.06 -0.06 -0.04 1.41 1.31 2nwqA1 THR 11 H -0.02 -0.04 -0.20 -0.55 8.28 7.47 2nwqA1 THR 11 HA -0.01 0.25 0.70 -0.75 4.39 4.58 2nwqA1 THR 11 HB -0.01 0.12 -0.08 -0.04 4.32 4.31 2nwqA1 THR 11 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 2nwqA1 SER 12 H -0.02 0.05 -0.41 -0.55 8.46 7.53 2nwqA1 SER 12 HA -0.04 0.15 0.23 -0.75 4.49 4.08 2nwqA1 SER 12 HB2 -0.04 0.08 0.10 -0.04 3.95 4.04 2nwqA1 SER 12 HB3 -0.02 -0.19 0.14 -0.04 3.93 3.82 2nwqA1 GLY 13 H -0.07 0.14 0.12 -0.55 8.43 8.08 2nwqA1 GLY 13 HA2 -0.27 0.25 0.66 -0.51 4.01 4.15 2nwqA1 GLY 13 HA3 -0.33 0.08 0.38 -0.51 4.01 3.62 2nwqA1 PHE 14 H -0.11 0.27 0.16 -0.55 8.34 8.11 2nwqA1 PHE 14 HA 0.02 0.14 0.82 -0.75 4.62 4.85 2nwqA1 PHE 14 HB2 0.04 0.10 0.03 -0.04 3.15 3.27 2nwqA1 PHE 14 HB3 0.04 0.01 0.12 -0.04 3.06 3.19 2nwqA1 PHE 14 HD2 0.03 0.01 0.01 -0.04 7.28 7.29 2nwqA1 PHE 14 HE2 0.04 0.03 -0.08 -0.04 7.38 7.33 2nwqA1 PHE 14 HZ 0.03 0.04 -0.07 -0.04 7.32 7.28 2nwqA1 GLY 15 H 0.03 -0.03 -0.24 -0.55 8.43 7.65 2nwqA1 GLY 15 HA2 0.06 0.11 0.19 -0.51 4.01 3.86 2nwqA1 GLY 15 HA3 0.02 0.21 0.21 -0.51 4.01 3.94 2nwqA1 GLU 16 H 0.03 0.08 -0.40 -0.55 8.60 7.76 2nwqA1 GLU 16 HA 0.02 0.19 0.50 -0.75 4.29 4.25 2nwqA1 GLU 16 HB2 0.01 0.11 0.07 -0.04 2.09 2.24 2nwqA1 GLU 16 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.90 2nwqA1 GLU 16 HG2 0.02 -0.03 -0.41 -0.04 2.34 1.89 2nwqA1 GLU 16 HG3 0.01 0.02 -0.04 -0.04 2.34 2.29 2nwqA1 ALA 17 H 0.08 0.08 -0.30 -0.55 8.40 7.70 2nwqA1 ALA 17 HA 0.04 0.06 0.34 -0.75 4.34 4.03 2nwqA1 ALA 17 HB3 0.09 0.02 -0.10 -0.04 1.41 1.38 2nwqA1 CYS 18 H 0.11 0.50 -0.20 -0.55 8.50 8.37 2nwqA1 CYS 18 HA 0.20 0.03 0.39 -0.75 4.58 4.45 2nwqA1 CYS 18 HB2 0.08 0.06 0.02 -0.04 2.97 3.08 2nwqA1 CYS 18 HB3 0.09 0.05 -0.12 -0.04 2.97 2.96 2nwqA1 ALA 19 H 0.06 0.45 -0.22 -0.55 8.40 8.14 2nwqA1 ALA 19 HA 0.06 0.06 0.37 -0.75 4.34 4.08 2nwqA1 ALA 19 HB3 0.02 0.02 0.07 -0.04 1.41 1.47 2nwqA1 ARG 20 H 0.04 0.59 -0.13 -0.55 8.46 8.41 2nwqA1 ARG 20 HA 0.03 0.04 0.37 -0.75 4.34 4.02 2nwqA1 ARG 20 HB2 0.01 0.04 0.15 -0.04 1.90 2.07 2nwqA1 ARG 20 HB3 -0.00 -0.03 -0.02 -0.04 1.80 1.71 2nwqA1 ARG 20 HG2 0.01 -0.00 -0.01 -0.04 1.67 1.63 2nwqA1 ARG 20 HG3 0.02 0.14 0.02 -0.04 1.67 1.81 2nwqA1 ARG 20 HD2 0.01 -0.07 -0.08 -0.04 3.22 3.04 2nwqA1 ARG 20 HD3 0.00 0.00 -0.04 -0.04 3.22 3.15 2nwqA1 ARG 21 H 0.01 0.65 -0.04 -0.55 8.46 8.54 2nwqA1 ARG 21 HA -0.16 -0.02 0.35 -0.75 4.34 3.75 2nwqA1 ARG 21 HB2 -0.09 -0.08 0.03 -0.04 1.90 1.72 2nwqA1 ARG 21 HB3 -0.05 0.06 0.08 -0.04 1.80 1.85 2nwqA1 ARG 21 HG2 -0.26 0.01 -0.33 -0.04 1.67 1.04 2nwqA1 ARG 21 HG3 -0.71 0.08 -0.27 -0.04 1.67 0.72 2nwqA1 ARG 21 HD2 -0.37 -0.00 0.05 -0.04 3.22 2.86 2nwqA1 ARG 21 HD3 -0.22 -0.09 -0.05 -0.04 3.22 2.82 2nwqA1 PHE 22 H 0.20 0.61 -0.18 -0.55 8.34 8.42 2nwqA1 PHE 22 HA -0.16 0.07 0.53 -0.75 4.62 4.30 2nwqA1 PHE 22 HB2 -0.13 0.11 0.01 -0.04 3.15 3.09 2nwqA1 PHE 22 HB3 -0.30 -0.01 -0.08 -0.04 3.06 2.63 2nwqA1 PHE 22 HD2 -1.33 0.14 -0.01 -0.04 7.28 6.04 2nwqA1 PHE 22 HE2 -0.77 0.01 -0.10 -0.04 7.38 6.48 2nwqA1 PHE 22 HZ -0.23 0.12 -0.37 -0.04 7.32 6.80 2nwqA1 ALA 23 H 0.09 0.42 -0.28 -0.55 8.40 8.09 2nwqA1 ALA 23 HA 0.16 0.15 0.54 -0.75 4.34 4.43 2nwqA1 ALA 23 HB3 0.07 0.02 0.06 -0.04 1.41 1.51 2nwqA1 GLU 24 H -0.01 0.45 -0.09 -0.55 8.60 8.41 2nwqA1 GLU 24 HA 0.01 0.01 0.44 -0.75 4.29 3.99 2nwqA1 GLU 24 HB2 -0.16 0.28 0.14 -0.04 2.09 2.31 2nwqA1 GLU 24 HB3 -0.09 -0.06 0.00 -0.04 1.99 1.80 2nwqA1 GLU 24 HG2 -0.05 0.17 0.07 -0.04 2.34 2.49 2nwqA1 GLU 24 HG3 -0.09 -0.10 0.00 -0.04 2.34 2.11 2nwqA1 ALA 25 H 0.02 0.19 -0.48 -0.55 8.40 7.58 2nwqA1 ALA 25 HA 0.15 0.07 0.60 -0.75 4.34 4.41 2nwqA1 ALA 25 HB3 0.34 0.00 0.08 -0.04 1.41 1.79 2nwqA1 GLY 26 H 0.20 0.41 -0.51 -0.55 8.43 7.98 2nwqA1 GLY 26 HA2 0.17 0.13 0.33 -0.51 4.01 4.13 2nwqA1 GLY 26 HA3 0.18 -0.02 0.36 -0.51 4.01 4.02 2nwqA1 TRP 27 H 0.67 0.33 -0.13 -0.55 7.97 8.30 2nwqA1 TRP 27 HA 0.12 0.12 0.61 -0.75 4.62 4.72 2nwqA1 TRP 27 HB2 0.26 -0.07 -0.11 -0.04 3.23 3.27 2nwqA1 TRP 27 HB3 0.15 0.02 -0.16 -0.04 3.23 3.19 2nwqA1 TRP 27 HD1 0.24 0.03 -0.28 -0.04 7.22 7.17 2nwqA1 TRP 27 HE1 0.19 0.00 -0.03 -0.04 10.20 10.33 2nwqA1 TRP 27 HE3 0.04 -0.05 -0.45 -0.04 7.59 7.09 2nwqA1 TRP 27 HZ2 -0.05 0.07 -0.03 -0.04 7.44 7.39 2nwqA1 TRP 27 HZ3 -0.05 -0.03 -0.16 -0.04 7.13 6.84 2nwqA1 TRP 27 HH2 0.02 0.12 -0.10 -0.04 7.19 7.19 2nwqA1 SER 28 H 0.20 0.61 0.42 -0.55 8.46 9.14 2nwqA1 SER 28 HA 0.18 0.17 0.80 -0.75 4.49 4.88 2nwqA1 SER 28 HB2 0.06 -0.01 0.13 -0.04 3.95 4.08 2nwqA1 SER 28 HB3 0.09 -0.01 0.13 -0.04 3.93 4.11 2nwqA1 LEU 29 H 0.19 0.81 0.34 -0.55 8.37 9.16 2nwqA1 LEU 29 HA 0.16 0.29 0.88 -0.75 4.35 4.93 2nwqA1 LEU 29 HB2 0.08 -0.10 0.10 -0.04 1.64 1.67 2nwqA1 LEU 29 HB3 0.03 -0.08 -0.15 -0.04 1.64 1.40 2nwqA1 LEU 29 HG 0.17 0.30 -0.20 -0.04 1.64 1.87 2nwqA1 LEU 29 HD13 0.08 -0.03 -0.11 -0.04 0.93 0.83 2nwqA1 LEU 29 HD23 0.13 -0.02 -0.31 -0.04 0.89 0.65 2nwqA1 VAL 30 H -0.05 0.83 0.41 -0.55 8.24 8.88 2nwqA1 VAL 30 HA -0.19 0.20 0.93 -0.75 4.13 4.32 2nwqA1 VAL 30 HB -0.55 -0.10 0.20 -0.04 2.12 1.62 2nwqA1 VAL 30 HG13 -0.40 -0.01 -0.09 -0.04 0.97 0.43 2nwqA1 VAL 30 HG23 -0.68 0.03 -0.08 -0.04 0.95 0.18 2nwqA1 LEU 31 H -0.18 0.61 0.15 -0.55 8.37 8.40 2nwqA1 LEU 31 HA -0.24 0.20 1.05 -0.75 4.35 4.60 2nwqA1 LEU 31 HB2 -0.08 -0.06 0.02 -0.04 1.64 1.48 2nwqA1 LEU 31 HB3 -0.08 -0.10 -0.04 -0.04 1.64 1.38 2nwqA1 LEU 31 HG -0.05 0.02 -0.35 -0.04 1.64 1.21 2nwqA1 LEU 31 HD13 -0.01 0.00 -0.16 -0.04 0.93 0.72 2nwqA1 LEU 31 HD23 -0.05 0.05 -0.16 -0.04 0.89 0.68 2nwqA1 THR 32 H -0.22 0.69 0.38 -0.55 8.28 8.58 2nwqA1 THR 32 HA -0.10 0.46 1.27 -0.75 4.39 5.26 2nwqA1 THR 32 HB -0.02 0.04 0.12 -0.04 4.32 4.42 2nwqA1 THR 32 HG23 -0.26 0.06 -0.16 -0.04 1.22 0.82 2nwqA1 GLY 33 H -0.03 0.54 0.45 -0.55 8.43 8.85 2nwqA1 GLY 33 HA2 -0.01 -0.07 0.66 -0.51 4.01 4.08 2nwqA1 GLY 33 HA3 -0.02 -0.02 0.33 -0.51 4.01 3.80 2nwqA1 ARG 34 H -0.00 0.07 0.21 -0.55 8.46 8.18 2nwqA1 ARG 34 HA 0.00 0.16 0.54 -0.75 4.34 4.29 2nwqA1 ARG 34 HB2 -0.00 -0.04 0.13 -0.04 1.90 1.95 2nwqA1 ARG 34 HB3 0.00 0.05 0.01 -0.04 1.80 1.82 2nwqA1 ARG 34 HG2 0.01 0.02 0.01 -0.04 1.67 1.67 2nwqA1 ARG 34 HG3 0.01 -0.01 0.09 -0.04 1.67 1.71 2nwqA1 ARG 34 HD2 0.00 0.06 0.03 -0.04 3.22 3.27 2nwqA1 ARG 34 HD3 0.01 -0.02 0.05 -0.04 3.22 3.22 2nwqA1 ARG 35 H -0.01 0.01 -0.03 -0.55 8.46 7.88 2nwqA1 ARG 35 HA -0.00 0.17 0.60 -0.75 4.34 4.34 2nwqA1 ARG 35 HB2 -0.01 -0.03 0.16 -0.04 1.90 1.99 2nwqA1 ARG 35 HB3 -0.01 -0.01 0.07 -0.04 1.80 1.81 2nwqA1 ARG 35 HG2 -0.01 0.08 -0.03 -0.04 1.67 1.68 2nwqA1 ARG 35 HG3 -0.01 -0.09 0.05 -0.04 1.67 1.57 2nwqA1 ARG 35 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.17 2nwqA1 ARG 35 HD3 -0.01 0.07 0.01 -0.04 3.22 3.25 2nwqA1 GLU 36 H -0.00 0.31 0.19 -0.55 8.60 8.55 2nwqA1 GLU 36 HA -0.01 0.09 0.14 -0.75 4.29 3.76 2nwqA1 GLU 36 HB2 -0.00 0.09 0.12 -0.04 2.09 2.26 2nwqA1 GLU 36 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 2nwqA1 GLU 36 HG2 -0.00 -0.00 -0.08 -0.04 2.34 2.21 2nwqA1 GLU 36 HG3 -0.00 -0.01 0.02 -0.04 2.34 2.31 2nwqA1 GLU 37 H -0.00 0.09 -0.09 -0.55 8.60 8.04 2nwqA1 GLU 37 HA -0.00 0.16 0.36 -0.75 4.29 4.05 2nwqA1 GLU 37 HB2 -0.00 0.03 0.08 -0.04 2.09 2.17 2nwqA1 GLU 37 HB3 -0.00 -0.05 0.06 -0.04 1.99 1.95 2nwqA1 GLU 37 HG2 -0.00 0.02 -0.19 -0.04 2.34 2.12 2nwqA1 GLU 37 HG3 -0.00 0.04 0.03 -0.04 2.34 2.37 2nwqA1 ARG 38 H -0.01 0.03 -0.21 -0.55 8.46 7.72 2nwqA1 ARG 38 HA -0.00 0.13 0.46 -0.75 4.34 4.17 2nwqA1 ARG 38 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.89 2nwqA1 ARG 38 HB3 -0.01 0.00 0.03 -0.04 1.80 1.78 2nwqA1 ARG 38 HG2 -0.01 0.02 -0.05 -0.04 1.67 1.59 2nwqA1 ARG 38 HG3 -0.00 0.03 0.06 -0.04 1.67 1.71 2nwqA1 ARG 38 HD2 -0.01 0.01 0.01 -0.04 3.22 3.19 2nwqA1 ARG 38 HD3 -0.01 -0.05 0.01 -0.04 3.22 3.13 2nwqA1 LEU 39 H -0.01 0.44 -0.21 -0.55 8.37 8.05 2nwqA1 LEU 39 HA -0.01 0.04 0.35 -0.75 4.35 3.97 2nwqA1 LEU 39 HB2 -0.02 -0.09 -0.09 -0.04 1.64 1.41 2nwqA1 LEU 39 HB3 -0.01 0.08 -0.03 -0.04 1.64 1.64 2nwqA1 LEU 39 HG -0.03 0.04 -0.29 -0.04 1.64 1.33 2nwqA1 LEU 39 HD13 -0.04 -0.02 -0.35 -0.04 0.93 0.48 2nwqA1 LEU 39 HD23 -0.03 0.01 -0.26 -0.04 0.89 0.56 2nwqA1 GLN 40 H -0.01 0.53 -0.18 -0.55 8.47 8.27 2nwqA1 GLN 40 HA -0.00 0.06 0.45 -0.75 4.36 4.11 2nwqA1 GLN 40 HB2 -0.00 0.07 0.13 -0.04 2.15 2.31 2nwqA1 GLN 40 HB3 0.00 -0.00 0.01 -0.04 2.02 1.99 2nwqA1 GLN 40 HG2 -0.00 0.02 0.02 -0.04 2.40 2.40 2nwqA1 GLN 40 HG3 -0.01 0.03 0.06 -0.04 2.39 2.43 2nwqA1 GLN 40 HE21 0.00 -0.02 -0.02 -0.04 6.97 6.89 2nwqA1 GLN 40 HE22 -0.00 0.01 -0.02 -0.04 7.69 7.63 2nwqA1 ALA 41 H -0.00 0.34 -0.28 -0.55 8.40 7.91 2nwqA1 ALA 41 HA 0.00 0.07 0.49 -0.75 4.34 4.15 2nwqA1 ALA 41 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2nwqA1 LEU 42 H -0.00 0.40 -0.18 -0.55 8.37 8.05 2nwqA1 LEU 42 HA 0.01 0.05 0.49 -0.75 4.35 4.14 2nwqA1 LEU 42 HB2 0.00 -0.00 0.09 -0.04 1.64 1.69 2nwqA1 LEU 42 HB3 -0.00 0.12 0.09 -0.04 1.64 1.81 2nwqA1 LEU 42 HG 0.01 0.02 -0.25 -0.04 1.64 1.38 2nwqA1 LEU 42 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.89 2nwqA1 LEU 42 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 2nwqA1 ALA 43 H 0.00 0.43 -0.15 -0.55 8.40 8.14 2nwqA1 ALA 43 HA 0.01 0.05 0.40 -0.75 4.34 4.05 2nwqA1 ALA 43 HB3 0.00 0.02 0.02 -0.04 1.41 1.42 2nwqA1 GLY 44 H 0.01 0.55 -0.16 -0.55 8.43 8.28 2nwqA1 GLY 44 HA2 0.01 0.03 0.43 -0.51 4.01 3.98 2nwqA1 GLY 44 HA3 0.01 0.04 0.30 -0.51 4.01 3.85 2nwqA1 GLU 45 H 0.01 0.35 -0.35 -0.55 8.60 8.07 2nwqA1 GLU 45 HA 0.01 0.03 0.48 -0.75 4.29 4.06 2nwqA1 GLU 45 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 2nwqA1 GLU 45 HB3 0.01 0.09 0.17 -0.04 1.99 2.22 2nwqA1 GLU 45 HG2 0.01 0.02 -0.16 -0.04 2.34 2.18 2nwqA1 GLU 45 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 2nwqA1 LEU 46 H 0.02 0.60 -0.03 -0.55 8.37 8.42 2nwqA1 LEU 46 HA 0.03 0.06 0.57 -0.75 4.35 4.25 2nwqA1 LEU 46 HB2 0.03 0.04 0.04 -0.04 1.64 1.71 2nwqA1 LEU 46 HB3 0.04 0.02 0.01 -0.04 1.64 1.67 2nwqA1 LEU 46 HG 0.02 0.05 -0.00 -0.04 1.64 1.67 2nwqA1 LEU 46 HD13 0.03 0.00 -0.25 -0.04 0.93 0.67 2nwqA1 LEU 46 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 2nwqA1 SER 47 H 0.03 0.48 -0.25 -0.55 8.46 8.17 2nwqA1 SER 47 HA 0.04 0.32 0.57 -0.75 4.49 4.66 2nwqA1 SER 47 HB2 0.02 0.12 0.16 -0.04 3.95 4.21 2nwqA1 SER 47 HB3 0.03 -0.08 0.04 -0.04 3.93 3.88 2nwqA1 ALA 48 H 0.03 0.22 -0.59 -0.55 8.40 7.51 2nwqA1 ALA 48 HA 0.02 0.07 0.60 -0.75 4.34 4.28 2nwqA1 ALA 48 HB3 0.02 0.00 0.07 -0.04 1.41 1.46 2nwqA1 LYS 49 H 0.04 0.45 -0.11 -0.55 8.42 8.24 2nwqA1 LYS 49 HA 0.04 0.12 0.83 -0.75 4.32 4.55 2nwqA1 LYS 49 HB2 0.05 0.07 0.03 -0.04 1.87 1.98 2nwqA1 LYS 49 HB3 0.04 0.07 -0.02 -0.04 1.79 1.83 2nwqA1 LYS 49 HG2 0.02 -0.00 -0.10 -0.04 1.46 1.34 2nwqA1 LYS 49 HG3 0.02 -0.04 -0.06 -0.04 1.46 1.34 2nwqA1 LYS 49 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 2nwqA1 LYS 49 HD3 0.02 0.03 -0.08 -0.04 1.68 1.61 2nwqA1 LYS 49 HE2 0.01 -0.00 -0.05 -0.04 2.99 2.91 2nwqA1 LYS 49 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 2nwqA1 THR 50 H 0.05 0.32 0.07 -0.55 8.28 8.17 2nwqA1 THR 50 HA 0.07 0.06 0.51 -0.75 4.39 4.29 2nwqA1 THR 50 HB 0.11 0.16 -0.30 -0.04 4.32 4.25 2nwqA1 THR 50 HG23 0.11 -0.01 -0.23 -0.04 1.22 1.05 2nwqA1 ARG 51 H 0.09 0.19 0.10 -0.55 8.46 8.28 2nwqA1 ARG 51 HA 0.07 0.08 0.71 -0.75 4.34 4.44 2nwqA1 ARG 51 HB2 0.10 -0.05 0.14 -0.04 1.90 2.05 2nwqA1 ARG 51 HB3 0.08 -0.00 0.03 -0.04 1.80 1.87 2nwqA1 ARG 51 HG2 0.04 0.01 0.02 -0.04 1.67 1.69 2nwqA1 ARG 51 HG3 0.05 0.02 0.08 -0.04 1.67 1.78 2nwqA1 ARG 51 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 2nwqA1 ARG 51 HD3 0.01 0.03 0.04 -0.04 3.22 3.25 2nwqA1 VAL 52 H 0.07 0.23 0.25 -0.55 8.24 8.24 2nwqA1 VAL 52 HA 0.09 0.27 0.96 -0.75 4.13 4.70 2nwqA1 VAL 52 HB 0.04 0.00 0.04 -0.04 2.12 2.16 2nwqA1 VAL 52 HG13 0.01 -0.04 -0.16 -0.04 0.97 0.74 2nwqA1 VAL 52 HG23 0.06 0.05 -0.39 -0.04 0.95 0.63 2nwqA1 LEU 53 H 0.03 0.70 0.28 -0.55 8.37 8.82 2nwqA1 LEU 53 HA 0.03 0.18 0.86 -0.75 4.35 4.66 2nwqA1 LEU 53 HB2 0.11 0.01 -0.04 -0.04 1.64 1.69 2nwqA1 LEU 53 HB3 -0.04 -0.01 0.23 -0.04 1.64 1.78 2nwqA1 LEU 53 HG -0.04 -0.04 -0.22 -0.04 1.64 1.30 2nwqA1 LEU 53 HD13 0.04 0.01 0.03 -0.04 0.93 0.96 2nwqA1 LEU 53 HD23 0.01 0.00 -0.02 -0.04 0.89 0.83 2nwqA1 PRO 54 HA -0.06 0.18 0.70 -0.51 4.44 4.74 2nwqA1 PRO 54 HB2 -0.02 -0.07 -0.14 -0.04 2.28 2.02 2nwqA1 PRO 54 HB3 -0.02 0.03 -0.07 -0.04 2.02 1.91 2nwqA1 PRO 54 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 2nwqA1 PRO 54 HG3 -0.00 0.03 0.03 -0.04 2.03 2.04 2nwqA1 PRO 54 HD2 0.01 0.13 0.20 -0.04 3.68 3.98 2nwqA1 PRO 54 HD3 0.01 0.21 -0.08 -0.04 3.65 3.75 2nwqA1 LEU 55 H -0.08 0.74 0.35 -0.55 8.37 8.82 2nwqA1 LEU 55 HA -0.03 0.16 0.84 -0.75 4.35 4.57 2nwqA1 LEU 55 HB2 -0.12 0.06 -0.03 -0.04 1.64 1.50 2nwqA1 LEU 55 HB3 -0.03 -0.09 -0.10 -0.04 1.64 1.38 2nwqA1 LEU 55 HG 0.00 -0.01 -0.08 -0.04 1.64 1.50 2nwqA1 LEU 55 HD13 -0.02 0.02 -0.20 -0.04 0.93 0.69 2nwqA1 LEU 55 HD23 -0.03 0.02 -0.16 -0.04 0.89 0.68 2nwqA1 THR 56 H -0.01 0.22 0.06 -0.55 8.28 8.00 2nwqA1 THR 56 HA -0.01 0.16 0.69 -0.75 4.39 4.47 2nwqA1 THR 56 HB -0.00 0.03 0.21 -0.04 4.32 4.51 2nwqA1 THR 56 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.10 2nwqA1 LEU 57 H -0.00 0.30 0.33 -0.55 8.37 8.46 2nwqA1 LEU 57 HA 0.01 0.07 0.31 -0.75 4.35 3.99 2nwqA1 LEU 57 HB2 0.04 0.02 -0.03 -0.04 1.64 1.62 2nwqA1 LEU 57 HB3 0.02 0.21 0.06 -0.04 1.64 1.90 2nwqA1 LEU 57 HG 0.02 0.03 -0.35 -0.04 1.64 1.29 2nwqA1 LEU 57 HD13 0.07 -0.03 -0.28 -0.04 0.93 0.66 2nwqA1 LEU 57 HD23 0.07 0.04 -0.18 -0.04 0.89 0.78 2nwqA1 ASP 58 H 0.02 0.26 0.13 -0.55 8.40 8.26 2nwqA1 ASP 58 HA 0.02 0.03 0.77 -0.75 4.63 4.71 2nwqA1 ASP 58 HB2 0.02 0.06 0.07 -0.04 2.71 2.81 2nwqA1 ASP 58 HB3 0.03 0.02 0.16 -0.04 2.70 2.87 2nwqA1 VAL 59 H 0.04 0.12 0.10 -0.55 8.24 7.94 2nwqA1 VAL 59 HA 0.09 0.19 0.25 -0.75 4.13 3.90 2nwqA1 VAL 59 HB 0.05 0.14 0.07 -0.04 2.12 2.34 2nwqA1 VAL 59 HG13 0.07 -0.00 0.00 -0.04 0.97 1.00 2nwqA1 VAL 59 HG23 0.01 0.00 -0.01 -0.04 0.95 0.92 2nwqA1 ARG 60 H 0.05 -0.06 -0.30 -0.55 8.46 7.60 2nwqA1 ARG 60 HA 0.09 0.20 0.44 -0.75 4.34 4.32 2nwqA1 ARG 60 HB2 0.04 -0.07 -0.07 -0.04 1.90 1.77 2nwqA1 ARG 60 HB3 0.06 0.03 -0.05 -0.04 1.80 1.79 2nwqA1 ARG 60 HG2 -0.00 0.04 -0.44 -0.04 1.67 1.23 2nwqA1 ARG 60 HG3 0.01 -0.11 -0.10 -0.04 1.67 1.43 2nwqA1 ARG 60 HD2 0.02 0.03 -0.06 -0.04 3.22 3.17 2nwqA1 ARG 60 HD3 0.01 0.08 -0.02 -0.04 3.22 3.25 2nwqA1 ASP 61 H 0.08 0.42 -0.39 -0.55 8.40 7.96 2nwqA1 ASP 61 HA 0.03 0.05 0.64 -0.75 4.63 4.60 2nwqA1 ASP 61 HB2 0.02 -0.05 0.07 -0.04 2.71 2.71 2nwqA1 ASP 61 HB3 0.02 0.10 0.22 -0.04 2.70 3.01 2nwqA1 ARG 62 H -0.11 0.21 0.18 -0.55 8.46 8.19 2nwqA1 ARG 62 HA -0.54 0.15 0.27 -0.75 4.34 3.47 2nwqA1 ARG 62 HB2 -1.19 0.05 0.11 -0.04 1.90 0.83 2nwqA1 ARG 62 HB3 -0.30 -0.10 0.16 -0.04 1.80 1.52 2nwqA1 ARG 62 HG2 -0.28 0.02 -0.27 -0.04 1.67 1.09 2nwqA1 ARG 62 HG3 -0.64 0.06 0.01 -0.04 1.67 1.06 2nwqA1 ARG 62 HD2 -0.38 0.01 0.00 -0.04 3.22 2.81 2nwqA1 ARG 62 HD3 -0.21 -0.05 0.00 -0.04 3.22 2.93 2nwqA1 ALA 63 H -0.11 -0.01 -0.08 -0.55 8.40 7.65 2nwqA1 ALA 63 HA -0.08 0.14 0.42 -0.75 4.34 4.06 2nwqA1 ALA 63 HB3 -0.04 -0.01 0.03 -0.04 1.41 1.35 2nwqA1 ALA 64 H -0.03 0.02 -0.33 -0.55 8.40 7.51 2nwqA1 ALA 64 HA -0.01 0.07 0.32 -0.75 4.34 3.97 2nwqA1 ALA 64 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 2nwqA1 SER 66 HA -0.04 -0.04 0.31 -0.75 4.49 3.97 2nwqA1 SER 66 HB2 -0.08 -0.01 0.11 -0.04 3.95 3.93 2nwqA1 SER 66 HB3 -0.07 0.03 0.15 -0.04 3.93 4.00 2nwqA1 ALA 67 H -0.02 0.59 -0.54 -0.55 8.40 7.88 2nwqA1 ALA 67 HA -0.00 0.02 0.48 -0.75 4.34 4.09 2nwqA1 ALA 67 HB3 -0.00 -0.01 0.07 -0.04 1.41 1.43 2nwqA1 ALA 68 H 0.01 0.52 0.25 -0.55 8.40 8.63 2nwqA1 ALA 68 HA 0.03 0.04 0.35 -0.75 4.34 4.00 2nwqA1 ALA 68 HB3 0.05 -0.00 -0.01 -0.04 1.41 1.41 2nwqA1 VAL 69 H 0.01 0.14 -0.30 -0.55 8.24 7.54 2nwqA1 VAL 69 HA 0.01 0.05 0.38 -0.75 4.13 3.82 2nwqA1 VAL 69 HB -0.03 0.07 0.07 -0.04 2.12 2.19 2nwqA1 VAL 69 HG13 -0.04 0.05 -0.19 -0.04 0.97 0.75 2nwqA1 VAL 69 HG23 -0.12 -0.03 -0.11 -0.04 0.95 0.65 2nwqA1 ASP 70 H 0.00 0.44 -0.13 -0.55 8.40 8.16 2nwqA1 ASP 70 HA 0.01 0.06 0.41 -0.75 4.63 4.36 2nwqA1 ASP 70 HB2 0.01 0.09 0.11 -0.04 2.71 2.88 2nwqA1 ASP 70 HB3 0.01 -0.08 0.04 -0.04 2.70 2.63 2nwqA1 ASN 71 H 0.02 0.23 -0.55 -0.55 8.53 7.68 2nwqA1 ASN 71 HA 0.03 0.07 0.51 -0.75 4.76 4.62 2nwqA1 ASN 71 HB2 0.02 0.09 0.08 -0.04 2.88 3.03 2nwqA1 ASN 71 HB3 0.03 -0.10 0.05 -0.04 2.79 2.73 2nwqA1 ASN 71 HD21 0.01 -0.13 -0.04 -0.04 7.03 6.83 2nwqA1 ASN 71 HD22 0.01 0.32 -0.06 -0.04 7.74 7.97 2nwqA1 LEU 72 H 0.05 0.31 -0.38 -0.55 8.37 7.80 2nwqA1 LEU 72 HA 0.07 -0.04 0.46 -0.75 4.35 4.09 2nwqA1 LEU 72 HB2 0.09 0.11 0.02 -0.04 1.64 1.82 2nwqA1 LEU 72 HB3 0.13 -0.03 -0.01 -0.04 1.64 1.69 2nwqA1 LEU 72 HG 0.04 0.15 0.13 -0.04 1.64 1.92 2nwqA1 LEU 72 HD13 0.00 0.00 -0.02 -0.04 0.93 0.87 2nwqA1 LEU 72 HD23 -0.10 -0.05 -0.06 -0.04 0.89 0.64 2nwqA1 PRO 73 HA 0.10 0.12 0.53 -0.51 4.44 4.68 2nwqA1 PRO 73 HB2 0.11 -0.13 0.03 -0.04 2.28 2.24 2nwqA1 PRO 73 HB3 0.11 0.05 0.13 -0.04 2.02 2.27 2nwqA1 PRO 73 HG2 0.57 -0.00 0.01 -0.04 2.03 2.57 2nwqA1 PRO 73 HG3 0.24 0.04 0.05 -0.04 2.03 2.32 2nwqA1 PRO 73 HD2 0.21 0.07 0.20 -0.04 3.68 4.12 2nwqA1 PRO 73 HD3 0.13 0.20 0.19 -0.04 3.65 4.13 2nwqA1 GLU 74 H 0.05 0.13 0.14 -0.55 8.60 8.36 2nwqA1 GLU 74 HA 0.06 0.20 0.17 -0.75 4.29 3.97 2nwqA1 GLU 74 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 2nwqA1 GLU 74 HB3 0.03 0.04 0.10 -0.04 1.99 2.11 2nwqA1 GLU 74 HG2 0.01 -0.05 0.07 -0.04 2.34 2.32 2nwqA1 GLU 74 HG3 -0.02 0.04 -0.14 -0.04 2.34 2.18 2nwqA1 GLU 75 H -0.08 0.04 -0.34 -0.55 8.60 7.67 2nwqA1 GLU 75 HA -0.16 0.09 0.43 -0.75 4.29 3.89 2nwqA1 GLU 75 HB2 -0.24 0.02 0.08 -0.04 2.09 1.90 2nwqA1 GLU 75 HB3 -0.24 -0.10 0.04 -0.04 1.99 1.65 2nwqA1 GLU 75 HG2 -1.87 0.03 -0.28 -0.04 2.34 0.18 2nwqA1 GLU 75 HG3 -0.83 0.07 -0.18 -0.04 2.34 1.35 2nwqA1 PHE 76 H 0.03 0.34 -0.53 -0.55 8.34 7.63 2nwqA1 PHE 76 HA 0.05 0.39 0.75 -0.75 4.62 5.06 2nwqA1 PHE 76 HB2 0.06 0.12 -0.08 -0.04 3.15 3.21 2nwqA1 PHE 76 HB3 0.08 -0.03 -0.01 -0.04 3.06 3.06 2nwqA1 PHE 76 HD2 0.07 0.10 -0.10 -0.04 7.28 7.31 2nwqA1 PHE 76 HE2 0.07 -0.00 -0.18 -0.04 7.38 7.22 2nwqA1 PHE 76 HZ 0.05 -0.01 -0.31 -0.04 7.32 7.01 2nwqA1 ALA 77 H 0.05 0.45 -0.26 -0.55 8.40 8.10 2nwqA1 ALA 77 HA 0.07 -0.00 0.40 -0.75 4.34 4.05 2nwqA1 ALA 77 HB3 0.03 -0.03 0.07 -0.04 1.41 1.44 2nwqA1 THR 78 H 0.06 0.15 -0.34 -0.55 8.28 7.60 2nwqA1 THR 78 HA 0.09 0.26 0.77 -0.75 4.39 4.75 2nwqA1 THR 78 HB 0.13 0.04 -0.08 -0.04 4.32 4.37 2nwqA1 THR 78 HG23 0.01 -0.02 -0.25 -0.04 1.22 0.92 2nwqA1 LEU 79 H 0.12 0.50 -0.01 -0.55 8.37 8.43 2nwqA1 LEU 79 HA 0.15 0.09 0.87 -0.75 4.35 4.70 2nwqA1 LEU 79 HB2 0.14 0.07 -0.27 -0.04 1.64 1.54 2nwqA1 LEU 79 HB3 0.06 -0.06 -0.24 -0.04 1.64 1.36 2nwqA1 LEU 79 HG 0.07 0.03 -0.39 -0.04 1.64 1.30 2nwqA1 LEU 79 HD13 0.22 -0.03 -0.15 -0.04 0.93 0.93 2nwqA1 LEU 79 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.71 2nwqA1 ARG 80 H -0.02 0.14 0.27 -0.55 8.46 8.30 2nwqA1 ARG 80 HA -0.92 0.16 0.64 -0.75 4.34 3.47 2nwqA1 ARG 80 HB2 -0.39 0.12 0.29 -0.04 1.90 1.88 2nwqA1 ARG 80 HB3 -0.21 0.03 0.23 -0.04 1.80 1.80 2nwqA1 ARG 80 HG2 -0.21 0.00 -0.09 -0.04 1.67 1.33 2nwqA1 ARG 80 HG3 -0.69 0.07 -0.03 -0.04 1.67 0.98 2nwqA1 ARG 80 HD2 -0.47 0.03 -0.03 -0.04 3.22 2.70 2nwqA1 ARG 80 HD3 -1.42 -0.11 -0.02 -0.04 3.22 1.63 2nwqA1 GLY 81 H 0.13 0.49 0.35 -0.55 8.43 8.86 2nwqA1 GLY 81 HA2 0.07 0.43 1.11 -0.51 4.01 5.11 2nwqA1 GLY 81 HA3 0.19 -0.04 0.31 -0.51 4.01 3.95 2nwqA1 LEU 82 H 0.04 0.61 0.36 -0.55 8.37 8.84 2nwqA1 LEU 82 HA 0.10 0.16 0.71 -0.75 4.35 4.57 2nwqA1 LEU 82 HB2 0.02 0.08 0.00 -0.04 1.64 1.71 2nwqA1 LEU 82 HB3 0.03 0.03 0.13 -0.04 1.64 1.79 2nwqA1 LEU 82 HG 0.06 -0.11 -0.34 -0.04 1.64 1.20 2nwqA1 LEU 82 HD13 0.06 0.01 -0.16 -0.04 0.93 0.80 2nwqA1 LEU 82 HD23 -0.01 -0.00 -0.18 -0.04 0.89 0.66 2nwqA1 ILE 83 H 0.04 0.63 0.23 -0.55 8.25 8.60 2nwqA1 ILE 83 HA 0.03 0.29 1.03 -0.75 4.18 4.78 2nwqA1 ILE 83 HB -0.02 -0.06 0.23 -0.04 1.89 2.00 2nwqA1 ILE 83 HG12 -0.04 0.03 -0.04 -0.04 1.49 1.40 2nwqA1 ILE 83 HG13 -0.14 0.03 -0.16 -0.04 1.21 0.89 2nwqA1 ILE 83 HG23 0.06 -0.04 -0.18 -0.04 0.93 0.73 2nwqA1 ILE 83 HD13 -0.26 -0.00 -0.13 -0.04 0.88 0.45 2nwqA1 ASN 84 H 0.07 0.66 0.18 -0.55 8.53 8.89 2nwqA1 ASN 84 HA 0.08 -0.05 0.83 -0.75 4.76 4.87 2nwqA1 ASN 84 HB2 0.08 0.04 0.32 -0.04 2.88 3.28 2nwqA1 ASN 84 HB3 0.06 -0.00 0.16 -0.04 2.79 2.96 2nwqA1 ASN 84 HD21 0.08 0.04 -0.05 -0.04 7.03 7.06 2nwqA1 ASN 84 HD22 0.10 0.01 -0.04 -0.04 7.74 7.77 2nwqA1 ASN 85 H 0.07 0.11 0.20 -0.55 8.53 8.37 2nwqA1 ASN 85 HA 0.10 0.18 0.72 -0.75 4.76 5.01 2nwqA1 ASN 85 HB2 0.11 0.01 -0.13 -0.04 2.88 2.83 2nwqA1 ASN 85 HB3 0.06 0.23 0.08 -0.04 2.79 3.13 2nwqA1 ASN 85 HD21 -0.00 -0.58 0.16 -0.04 7.03 6.58 2nwqA1 ASN 85 HD22 0.03 0.46 0.06 -0.04 7.74 8.25 2nwqA1 ALA 86 H 0.05 -0.05 -0.03 -0.55 8.40 7.82 2nwqA1 ALA 86 HA 0.01 -0.04 0.48 -0.75 4.34 4.04 2nwqA1 ALA 86 HB3 0.02 -0.03 -0.02 -0.04 1.41 1.34 2nwqA1 GLY 87 H 0.01 0.15 0.22 -0.55 8.43 8.26 2nwqA1 GLY 87 HA2 0.03 -0.05 0.33 -0.51 4.01 3.81 2nwqA1 GLY 87 HA3 0.06 0.23 0.26 -0.51 4.01 4.04 2nwqA1 LEU 88 H 0.10 0.28 0.17 -0.55 8.37 8.37 2nwqA1 LEU 88 HA 0.01 0.13 0.58 -0.75 4.35 4.31 2nwqA1 LEU 88 HB2 -0.00 0.08 0.14 -0.04 1.64 1.81 2nwqA1 LEU 88 HB3 0.01 0.01 -0.14 -0.04 1.64 1.47 2nwqA1 LEU 88 HG 0.04 0.02 -0.33 -0.04 1.64 1.33 2nwqA1 LEU 88 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.86 2nwqA1 LEU 88 HD23 0.04 -0.02 -0.04 -0.04 0.89 0.82 2nwqA1 ALA 89 H -0.11 0.22 0.20 -0.55 8.40 8.16 2nwqA1 ALA 89 HA -0.02 0.16 0.74 -0.75 4.34 4.46 2nwqA1 ALA 89 HB3 -0.53 0.03 0.09 -0.04 1.41 0.95 2nwqA1 LEU 90 H 0.07 0.21 0.06 -0.55 8.37 8.16 2nwqA1 LEU 90 HA 0.03 0.24 0.99 -0.75 4.35 4.85 2nwqA1 LEU 90 HB2 0.13 0.04 0.07 -0.04 1.64 1.84 2nwqA1 LEU 90 HB3 0.09 -0.04 0.23 -0.04 1.64 1.89 2nwqA1 LEU 90 HG 0.05 -0.02 -0.35 -0.04 1.64 1.28 2nwqA1 LEU 90 HD13 0.07 0.03 0.05 -0.04 0.93 1.04 2nwqA1 LEU 90 HD23 0.03 0.02 0.05 -0.04 0.89 0.94 2nwqA1 GLY 91 H 0.01 0.10 -0.18 -0.55 8.43 7.81 2nwqA1 GLY 91 HA2 0.03 0.04 0.31 -0.51 4.01 3.89 2nwqA1 GLY 91 HA3 0.08 0.15 0.74 -0.51 4.01 4.46 2nwqA1 THR 92 H 0.07 0.11 0.10 -0.55 8.28 8.01 2nwqA1 THR 92 HA 0.03 0.41 0.92 -0.75 4.39 5.01 2nwqA1 THR 92 HB 0.08 0.04 0.18 -0.04 4.32 4.58 2nwqA1 THR 92 HG23 0.09 0.01 -0.15 -0.04 1.22 1.13 2nwqA1 ASP 93 H 0.16 0.03 -0.06 -0.55 8.40 7.99 2nwqA1 ASP 93 HA 0.11 0.09 0.49 -0.75 4.63 4.56 2nwqA1 ASP 93 HB2 0.14 -0.05 0.00 -0.04 2.71 2.76 2nwqA1 ASP 93 HB3 0.09 0.13 -0.16 -0.04 2.70 2.72 2nwqA1 PRO 94 HA 0.18 0.01 0.59 -0.51 4.44 4.71 2nwqA1 PRO 94 HB2 0.06 -0.06 0.03 -0.04 2.28 2.26 2nwqA1 PRO 94 HB3 0.08 0.04 0.12 -0.04 2.02 2.22 2nwqA1 PRO 94 HG2 0.05 0.08 0.08 -0.04 2.03 2.20 2nwqA1 PRO 94 HG3 0.07 0.08 0.10 -0.04 2.03 2.25 2nwqA1 PRO 94 HD2 0.06 0.09 0.19 -0.04 3.68 3.98 2nwqA1 PRO 94 HD3 0.08 0.18 0.21 -0.04 3.65 4.08 2nwqA1 ALA 95 H 0.22 0.12 0.19 -0.55 8.40 8.39 2nwqA1 ALA 95 HA 0.06 0.09 0.34 -0.75 4.34 4.07 2nwqA1 ALA 95 HB3 0.26 0.01 0.11 -0.04 1.41 1.76 2nwqA1 GLN 96 H 0.05 0.04 -0.29 -0.55 8.47 7.73 2nwqA1 GLN 96 HA -0.03 0.10 0.22 -0.75 4.36 3.90 2nwqA1 GLN 96 HB2 -0.01 0.06 0.09 -0.04 2.15 2.25 2nwqA1 GLN 96 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 2nwqA1 GLN 96 HG2 0.01 0.05 -0.19 -0.04 2.40 2.23 2nwqA1 GLN 96 HG3 0.01 0.05 -0.05 -0.04 2.39 2.35 2nwqA1 GLN 96 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 2nwqA1 GLN 96 HE22 0.02 0.06 -0.01 -0.04 7.69 7.71 2nwqA1 SER 97 H -0.03 0.39 -0.51 -0.55 8.46 7.77 2nwqA1 SER 97 HA -0.07 0.21 0.91 -0.75 4.49 4.78 2nwqA1 SER 97 HB2 -0.03 -0.01 0.13 -0.04 3.95 4.00 2nwqA1 SER 97 HB3 -0.01 -0.07 -0.04 -0.04 3.93 3.77 2nwqA1 CYS 98 H -0.22 0.42 -0.13 -0.55 8.50 8.02 2nwqA1 CYS 98 HA -0.14 0.03 0.28 -0.75 4.58 3.99 2nwqA1 CYS 98 HB2 -0.71 0.15 0.08 -0.04 2.97 2.45 2nwqA1 CYS 98 HB3 -0.61 -0.06 -0.02 -0.04 2.97 2.24 2nwqA1 ASP 99 H -0.22 0.13 0.18 -0.55 8.40 7.94 2nwqA1 ASP 99 HA -0.23 0.19 0.77 -0.75 4.63 4.60 2nwqA1 ASP 99 HB2 -0.10 0.14 0.13 -0.04 2.71 2.84 2nwqA1 ASP 99 HB3 -0.09 -0.06 0.24 -0.04 2.70 2.75 2nwqA1 LEU 100 H -0.26 0.27 0.16 -0.55 8.37 8.01 2nwqA1 LEU 100 HA -0.32 0.08 0.39 -0.75 4.35 3.74 2nwqA1 LEU 100 HB2 -0.11 0.01 0.11 -0.04 1.64 1.60 2nwqA1 LEU 100 HB3 -0.04 0.03 0.03 -0.04 1.64 1.62 2nwqA1 LEU 100 HG -0.31 0.06 0.04 -0.04 1.64 1.39 2nwqA1 LEU 100 HD13 -0.08 0.02 0.01 -0.04 0.93 0.85 2nwqA1 LEU 100 HD23 -0.20 0.00 -0.02 -0.04 0.89 0.63 2nwqA1 ASP 101 H -0.07 0.11 -0.17 -0.55 8.40 7.72 2nwqA1 ASP 101 HA 0.01 0.11 0.54 -0.75 4.63 4.54 2nwqA1 ASP 101 HB2 -0.02 -0.04 0.05 -0.04 2.71 2.66 2nwqA1 ASP 101 HB3 0.01 0.05 -0.05 -0.04 2.70 2.67 2nwqA1 ASP 102 H -0.00 0.21 -0.16 -0.55 8.40 7.90 2nwqA1 ASP 102 HA 0.09 0.03 0.43 -0.75 4.63 4.43 2nwqA1 ASP 102 HB2 0.10 0.16 0.21 -0.04 2.71 3.14 2nwqA1 ASP 102 HB3 0.20 0.02 0.05 -0.04 2.70 2.92 2nwqA1 TRP 103 H 0.25 0.23 -0.16 -0.55 7.97 7.74 2nwqA1 TRP 103 HA 0.02 0.02 0.42 -0.75 4.62 4.32 2nwqA1 TRP 103 HB2 -0.02 0.03 0.15 -0.04 3.23 3.35 2nwqA1 TRP 103 HB3 -0.01 0.03 0.01 -0.04 3.23 3.21 2nwqA1 TRP 103 HD1 0.01 -0.06 -0.14 -0.04 7.22 7.00 2nwqA1 TRP 103 HE1 -0.28 0.01 -0.05 -0.04 10.20 9.84 2nwqA1 TRP 103 HE3 -0.04 0.04 -0.02 -0.04 7.59 7.52 2nwqA1 TRP 103 HZ2 -0.56 -0.08 0.06 -0.04 7.44 6.81 2nwqA1 TRP 103 HZ3 -0.05 0.03 -0.03 -0.04 7.13 7.04 2nwqA1 TRP 103 HH2 -0.11 -0.03 -0.02 -0.04 7.19 6.98 2nwqA1 ASP 104 H 0.17 0.49 -0.16 -0.55 8.40 8.35 2nwqA1 ASP 104 HA 0.07 0.02 0.50 -0.75 4.63 4.46 2nwqA1 ASP 104 HB2 0.06 0.08 0.27 -0.04 2.71 3.08 2nwqA1 ASP 104 HB3 0.04 -0.06 -0.00 -0.04 2.70 2.64 2nwqA1 THR 105 H 0.07 0.62 -0.07 -0.55 8.28 8.36 2nwqA1 THR 105 HA 0.03 -0.04 0.24 -0.75 4.39 3.86 2nwqA1 THR 105 HB 0.06 0.16 0.14 -0.04 4.32 4.64 2nwqA1 THR 105 HG23 0.03 -0.04 0.05 -0.04 1.22 1.22 2nwqA1 VAL 107 HA -0.13 -0.09 0.37 -0.75 4.13 3.53 2nwqA1 VAL 107 HB -0.03 0.07 0.15 -0.04 2.12 2.26 2nwqA1 VAL 107 HG13 -0.14 -0.02 -0.06 -0.04 0.97 0.71 2nwqA1 VAL 107 HG23 -0.07 0.04 0.11 -0.04 0.95 0.99 2nwqA1 ASP 108 H -0.03 0.85 -0.49 -0.55 8.40 8.18 2nwqA1 ASP 108 HA -0.11 -0.02 0.42 -0.75 4.63 4.16 2nwqA1 ASP 108 HB2 -0.01 0.07 0.09 -0.04 2.71 2.82 2nwqA1 ASP 108 HB3 -0.01 -0.08 0.06 -0.04 2.70 2.63 2nwqA1 THR 109 H -0.04 0.65 0.35 -0.55 8.28 8.69 2nwqA1 THR 109 HA -0.04 0.01 0.62 -0.75 4.39 4.22 2nwqA1 THR 109 HB -0.00 0.02 0.10 -0.04 4.32 4.40 2nwqA1 THR 109 HG23 0.00 -0.01 -0.24 -0.04 1.22 0.93 2nwqA1 ASN 110 H -0.06 0.18 -0.04 -0.55 8.53 8.06 2nwqA1 ASN 110 HA -0.05 0.19 0.29 -0.75 4.76 4.43 2nwqA1 ASN 110 HB2 -0.09 0.04 0.05 -0.04 2.88 2.83 2nwqA1 ASN 110 HB3 -0.08 0.08 0.04 -0.04 2.79 2.78 2nwqA1 ASN 110 HD21 0.24 0.55 0.20 -0.04 7.03 7.99 2nwqA1 ASN 110 HD22 0.00 0.01 0.06 -0.04 7.74 7.77 2nwqA1 ILE 111 H -0.22 0.28 -0.18 -0.55 8.25 7.58 2nwqA1 ILE 111 HA -0.42 0.23 0.98 -0.75 4.18 4.21 2nwqA1 ILE 111 HB -0.44 0.15 0.22 -0.04 1.89 1.78 2nwqA1 ILE 111 HG12 -0.91 0.04 0.05 -0.04 1.49 0.62 2nwqA1 ILE 111 HG13 -0.33 -0.09 -0.13 -0.04 1.21 0.62 2nwqA1 ILE 111 HG23 -1.23 -0.00 -0.12 -0.04 0.93 -0.47 2nwqA1 ILE 111 HD13 -0.36 -0.01 0.04 -0.04 0.88 0.52 2nwqA1 LYS 112 H -0.32 0.45 0.15 -0.55 8.42 8.14 2nwqA1 LYS 112 HA -0.57 0.03 0.33 -0.75 4.32 3.35 2nwqA1 LYS 112 HB2 -0.29 0.12 0.31 -0.04 1.87 1.96 2nwqA1 LYS 112 HB3 -0.72 0.00 0.10 -0.04 1.79 1.13 2nwqA1 LYS 112 HG2 -0.24 0.00 0.03 -0.04 1.46 1.21 2nwqA1 LYS 112 HG3 -0.28 -0.02 0.02 -0.04 1.46 1.14 2nwqA1 LYS 112 HD2 -0.10 -0.01 -0.05 -0.04 1.69 1.49 2nwqA1 LYS 112 HD3 -0.09 -0.03 0.03 -0.04 1.68 1.54 2nwqA1 LYS 112 HE2 0.07 0.02 0.04 -0.04 2.99 3.08 2nwqA1 LYS 112 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2nwqA1 GLY 113 H -0.25 0.47 -0.06 -0.55 8.43 8.04 2nwqA1 GLY 113 HA2 -0.09 0.25 0.28 -0.51 4.01 3.94 2nwqA1 GLY 113 HA3 -0.09 -0.00 0.21 -0.51 4.01 3.62 2nwqA1 LEU 114 H -0.18 0.21 -0.55 -0.55 8.37 7.30 2nwqA1 LEU 114 HA -0.03 -0.05 0.43 -0.75 4.35 3.94 2nwqA1 LEU 114 HB2 -0.07 0.10 0.04 -0.04 1.64 1.66 2nwqA1 LEU 114 HB3 -0.17 0.15 0.07 -0.04 1.64 1.65 2nwqA1 LEU 114 HG 0.03 -0.10 0.08 -0.04 1.64 1.60 2nwqA1 LEU 114 HD13 0.05 0.01 0.07 -0.04 0.93 1.02 2nwqA1 LEU 114 HD23 0.03 -0.00 -0.14 -0.04 0.89 0.73 2nwqA1 LEU 115 H -0.33 0.55 -0.11 -0.55 8.37 7.93 2nwqA1 LEU 115 HA -0.22 0.01 0.34 -0.75 4.35 3.73 2nwqA1 LEU 115 HB2 -0.40 0.08 0.17 -0.04 1.64 1.45 2nwqA1 LEU 115 HB3 -0.14 -0.05 -0.01 -0.04 1.64 1.40 2nwqA1 LEU 115 HG -0.46 0.24 -0.01 -0.04 1.64 1.37 2nwqA1 LEU 115 HD13 -0.23 -0.03 -0.08 -0.04 0.93 0.55 2nwqA1 LEU 115 HD23 -0.65 -0.01 -0.04 -0.04 0.89 0.15 2nwqA1 TYR 116 H -0.27 0.69 -0.06 -0.55 8.29 8.09 2nwqA1 TYR 116 HA -0.03 -0.00 0.45 -0.75 4.56 4.23 2nwqA1 TYR 116 HB2 -0.03 0.09 0.13 -0.04 3.06 3.22 2nwqA1 TYR 116 HB3 -0.02 0.01 -0.00 -0.04 2.98 2.92 2nwqA1 TYR 116 HD2 -0.03 0.13 -0.10 -0.04 7.15 7.11 2nwqA1 TYR 116 HE2 -0.03 0.07 -0.02 -0.04 6.85 6.82 2nwqA1 SER 117 H 0.06 0.53 -0.09 -0.55 8.46 8.42 2nwqA1 SER 117 HA -0.04 0.01 0.30 -0.75 4.49 4.01 2nwqA1 SER 117 HB2 -0.02 -0.05 -0.01 -0.04 3.95 3.82 2nwqA1 SER 117 HB3 0.06 -0.05 0.10 -0.04 3.93 4.00 2nwqA1 THR 118 H 0.03 0.62 -0.12 -0.55 8.28 8.26 2nwqA1 THR 118 HA 0.02 0.04 0.33 -0.75 4.39 4.02 2nwqA1 THR 118 HB 0.11 -0.03 0.02 -0.04 4.32 4.38 2nwqA1 THR 118 HG23 0.17 -0.03 0.04 -0.04 1.22 1.35 2nwqA1 ARG 119 H 0.08 0.62 -0.08 -0.55 8.46 8.53 2nwqA1 ARG 119 HA 0.07 0.04 0.50 -0.75 4.34 4.19 2nwqA1 ARG 119 HB2 0.11 -0.06 0.10 -0.04 1.90 2.01 2nwqA1 ARG 119 HB3 0.09 0.14 0.20 -0.04 1.80 2.19 2nwqA1 ARG 119 HG2 0.06 -0.07 -0.03 -0.04 1.67 1.59 2nwqA1 ARG 119 HG3 0.04 0.05 -0.34 -0.04 1.67 1.37 2nwqA1 ARG 119 HD2 0.05 0.02 0.08 -0.04 3.22 3.32 2nwqA1 ARG 119 HD3 0.06 -0.03 0.01 -0.04 3.22 3.22 2nwqA1 LEU 120 H 0.02 0.60 0.00 -0.55 8.37 8.44 2nwqA1 LEU 120 HA -0.01 0.02 0.47 -0.75 4.35 4.07 2nwqA1 LEU 120 HB2 -0.05 0.10 0.09 -0.04 1.64 1.74 2nwqA1 LEU 120 HB3 -0.05 -0.07 0.04 -0.04 1.64 1.52 2nwqA1 LEU 120 HG 0.01 0.02 0.14 -0.04 1.64 1.77 2nwqA1 LEU 120 HD13 -0.04 -0.03 0.00 -0.04 0.93 0.82 2nwqA1 LEU 120 HD23 -0.03 -0.02 0.04 -0.04 0.89 0.84 2nwqA1 LEU 121 H -0.07 0.39 -0.29 -0.55 8.37 7.85 2nwqA1 LEU 121 HA -0.10 0.12 0.67 -0.75 4.35 4.29 2nwqA1 LEU 121 HB2 -0.18 0.34 0.10 -0.04 1.64 1.86 2nwqA1 LEU 121 HB3 -0.13 -0.04 -0.07 -0.04 1.64 1.37 2nwqA1 LEU 121 HG -0.36 -0.01 -0.04 -0.04 1.64 1.18 2nwqA1 LEU 121 HD13 -0.33 -0.01 -0.09 -0.04 0.93 0.46 2nwqA1 LEU 121 HD23 -1.10 -0.03 -0.07 -0.04 0.89 -0.35 2nwqA1 LEU 122 H -0.01 0.30 -0.26 -0.55 8.37 7.86 2nwqA1 LEU 122 HA 0.00 -0.02 0.33 -0.75 4.35 3.90 2nwqA1 LEU 122 HB2 0.03 0.20 0.29 -0.04 1.64 2.12 2nwqA1 LEU 122 HB3 0.02 -0.01 0.05 -0.04 1.64 1.65 2nwqA1 LEU 122 HG 0.01 -0.04 -0.04 -0.04 1.64 1.53 2nwqA1 LEU 122 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2nwqA1 LEU 122 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 2nwqA1 PRO 123 HA 0.01 0.03 0.45 -0.51 4.44 4.42 2nwqA1 PRO 123 HB2 0.01 0.08 -0.05 -0.04 2.28 2.28 2nwqA1 PRO 123 HB3 0.01 -0.01 0.06 -0.04 2.02 2.04 2nwqA1 PRO 123 HG2 0.00 0.05 0.03 -0.04 2.03 2.07 2nwqA1 PRO 123 HG3 0.01 -0.02 0.05 -0.04 2.03 2.02 2nwqA1 PRO 123 HD2 -0.01 0.21 -0.29 -0.04 3.68 3.54 2nwqA1 PRO 123 HD3 0.01 0.21 0.11 -0.04 3.65 3.94 2nwqA1 ARG 124 H 0.01 0.27 -0.35 -0.55 8.46 7.84 2nwqA1 ARG 124 HA 0.04 0.21 0.63 -0.75 4.34 4.47 2nwqA1 ARG 124 HB2 0.01 0.10 0.10 -0.04 1.90 2.06 2nwqA1 ARG 124 HB3 0.06 -0.05 -0.18 -0.04 1.80 1.59 2nwqA1 ARG 124 HG2 0.06 0.25 -0.04 -0.04 1.67 1.90 2nwqA1 ARG 124 HG3 0.03 -0.12 -0.02 -0.04 1.67 1.51 2nwqA1 ARG 124 HD2 0.00 -0.09 -0.03 -0.04 3.22 3.06 2nwqA1 ARG 124 HD3 0.09 0.04 -0.09 -0.04 3.22 3.21 2nwqA1 LEU 125 H 0.02 0.42 -0.02 -0.55 8.37 8.24 2nwqA1 LEU 125 HA 0.04 0.34 0.61 -0.75 4.35 4.59 2nwqA1 LEU 125 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 2nwqA1 LEU 125 HB3 0.02 -0.03 -0.07 -0.04 1.64 1.51 2nwqA1 LEU 125 HG 0.00 -0.00 -0.12 -0.04 1.64 1.48 2nwqA1 LEU 125 HD13 -0.00 -0.04 -0.20 -0.04 0.93 0.65 2nwqA1 LEU 125 HD23 0.00 0.06 -0.36 -0.04 0.89 0.55 2nwqA1 ILE 126 H 0.02 0.66 0.00 -0.55 8.25 8.38 2nwqA1 ILE 126 HA 0.03 0.04 0.52 -0.75 4.18 4.02 2nwqA1 ILE 126 HB 0.02 0.03 0.12 -0.04 1.89 2.02 2nwqA1 ILE 126 HG12 0.01 -0.05 0.01 -0.04 1.49 1.42 2nwqA1 ILE 126 HG13 0.01 0.08 0.01 -0.04 1.21 1.27 2nwqA1 ILE 126 HG23 0.01 -0.02 -0.09 -0.04 0.93 0.80 2nwqA1 ILE 126 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.72 2nwqA1 ALA 127 H 0.04 0.30 -0.40 -0.55 8.40 7.79 2nwqA1 ALA 127 HA 0.02 -0.04 0.47 -0.75 4.34 4.03 2nwqA1 ALA 127 HB3 0.03 0.01 0.19 -0.04 1.41 1.60 2nwqA1 HIS 128 H 0.13 0.32 -0.23 -0.55 8.41 8.08 2nwqA1 HIS 128 HA -0.01 -0.03 0.50 -0.75 4.63 4.33 2nwqA1 HIS 128 HB2 0.01 -0.21 0.02 -0.04 3.26 3.04 2nwqA1 HIS 128 HB3 0.00 0.21 0.17 -0.04 3.20 3.54 2nwqA1 HIS 128 HD2 -0.04 -0.03 -0.17 -0.04 6.97 6.68 2nwqA1 HIS 128 HE1 -0.06 -0.02 -0.11 -0.04 7.75 7.52 2nwqA1 GLY 129 H 0.11 0.34 -0.10 -0.55 8.43 8.24 2nwqA1 GLY 129 HA2 0.04 0.27 0.40 -0.51 4.01 4.20 2nwqA1 GLY 129 HA3 -0.01 -0.07 0.43 -0.51 4.01 3.85 2nwqA1 ALA 130 H -0.00 0.03 0.18 -0.55 8.40 8.06 2nwqA1 ALA 130 HA 0.03 -0.01 0.50 -0.75 4.34 4.11 2nwqA1 ALA 130 HB3 -0.00 -0.03 0.13 -0.04 1.41 1.46 2nwqA1 GLY 131 H 0.04 0.28 0.27 -0.55 8.43 8.47 2nwqA1 GLY 131 HA2 0.03 -0.02 0.36 -0.51 4.01 3.87 2nwqA1 GLY 131 HA3 0.09 0.08 0.56 -0.51 4.01 4.23 2nwqA1 ALA 132 H 0.12 0.45 -0.19 -0.55 8.40 8.23 2nwqA1 ALA 132 HA -0.12 0.21 0.61 -0.75 4.34 4.29 2nwqA1 ALA 132 HB3 0.04 -0.04 0.09 -0.04 1.41 1.46 2nwqA1 SER 133 H 0.00 0.62 0.44 -0.55 8.46 8.98 2nwqA1 SER 133 HA 0.01 0.11 0.99 -0.75 4.49 4.85 2nwqA1 SER 133 HB2 0.06 -0.08 0.01 -0.04 3.95 3.91 2nwqA1 SER 133 HB3 0.02 -0.09 -0.13 -0.04 3.93 3.70 2nwqA1 ILE 134 H 0.01 0.86 0.33 -0.55 8.25 8.90 2nwqA1 ILE 134 HA 0.03 0.15 1.01 -0.75 4.18 4.62 2nwqA1 ILE 134 HB 0.02 -0.02 0.24 -0.04 1.89 2.09 2nwqA1 ILE 134 HG12 0.02 0.00 -0.04 -0.04 1.49 1.43 2nwqA1 ILE 134 HG13 0.01 0.09 -0.12 -0.04 1.21 1.15 2nwqA1 ILE 134 HG23 0.06 -0.04 -0.13 -0.04 0.93 0.78 2nwqA1 ILE 134 HD13 0.02 -0.02 -0.07 -0.04 0.88 0.77 2nwqA1 VAL 135 H 0.04 0.62 0.30 -0.55 8.24 8.65 2nwqA1 VAL 135 HA 0.05 0.26 1.07 -0.75 4.13 4.76 2nwqA1 VAL 135 HB 0.04 -0.09 0.14 -0.04 2.12 2.17 2nwqA1 VAL 135 HG13 0.07 -0.03 -0.16 -0.04 0.97 0.81 2nwqA1 VAL 135 HG23 0.05 0.03 -0.15 -0.04 0.95 0.84 2nwqA1 ASN 136 H 0.06 0.80 0.35 -0.55 8.53 9.19 2nwqA1 ASN 136 HA 0.08 0.11 1.01 -0.75 4.76 5.20 2nwqA1 ASN 136 HB2 0.09 0.02 0.17 -0.04 2.88 3.12 2nwqA1 ASN 136 HB3 0.11 -0.00 0.02 -0.04 2.79 2.87 2nwqA1 ASN 136 HD21 0.17 0.03 -0.08 -0.04 7.03 7.11 2nwqA1 ASN 136 HD22 0.12 -0.00 -0.03 -0.04 7.74 7.78 2nwqA1 LEU 137 H 0.09 0.50 0.22 -0.55 8.37 8.63 2nwqA1 LEU 137 HA 0.10 0.00 1.02 -0.75 4.35 4.71 2nwqA1 LEU 137 HB2 0.13 0.00 0.24 -0.04 1.64 1.98 2nwqA1 LEU 137 HB3 0.19 0.00 0.13 -0.04 1.64 1.92 2nwqA1 LEU 137 HG 0.11 0.03 -0.16 -0.04 1.64 1.58 2nwqA1 LEU 137 HD13 0.20 -0.01 -0.12 -0.04 0.93 0.95 2nwqA1 LEU 137 HD23 0.17 0.00 -0.03 -0.04 0.89 1.00 2nwqA1 GLY 138 H 0.08 0.63 0.22 -0.55 8.43 8.81 2nwqA1 GLY 138 HA2 0.03 0.11 0.73 -0.51 4.01 4.36 2nwqA1 GLY 138 HA3 0.04 -0.01 0.35 -0.51 4.01 3.88 2nwqA1 SER 139 H 0.04 0.34 0.22 -0.55 8.46 8.51 2nwqA1 SER 139 HA 0.14 0.26 0.62 -0.75 4.49 4.76 2nwqA1 SER 139 HB2 0.17 0.23 -0.14 -0.04 3.95 4.18 2nwqA1 SER 139 HB3 0.01 -0.08 -0.12 -0.04 3.93 3.70 2nwqA1 VAL 140 H 0.17 0.63 0.04 -0.55 8.24 8.53 2nwqA1 VAL 140 HA 0.28 0.10 0.52 -0.75 4.13 4.27 2nwqA1 VAL 140 HB 0.48 0.01 0.01 -0.04 2.12 2.58 2nwqA1 VAL 140 HG13 0.16 0.04 -0.24 -0.04 0.97 0.89 2nwqA1 VAL 140 HG23 0.14 0.05 0.01 -0.04 0.95 1.11 2nwqA1 ALA 141 H 0.24 0.10 -0.26 -0.55 8.40 7.94 2nwqA1 ALA 141 HA 0.39 0.23 0.36 -0.75 4.34 4.57 2nwqA1 ALA 141 HB3 0.31 -0.01 -0.03 -0.04 1.41 1.64 2nwqA1 GLY 142 H 0.03 0.31 -0.65 -0.55 8.43 7.57 2nwqA1 GLY 142 HA2 -0.08 0.19 0.37 -0.51 4.01 3.98 2nwqA1 GLY 142 HA3 -0.06 0.08 0.00 -0.51 4.01 3.52 2nwqA1 LYS 143 H -0.17 0.31 -0.23 -0.55 8.42 7.77 2nwqA1 LYS 143 HA -0.29 0.22 0.72 -0.75 4.32 4.22 2nwqA1 LYS 143 HB2 -0.60 -0.02 0.13 -0.04 1.87 1.34 2nwqA1 LYS 143 HB3 -0.37 0.00 -0.16 -0.04 1.79 1.22 2nwqA1 LYS 143 HG2 -1.36 0.03 -0.01 -0.04 1.46 0.08 2nwqA1 LYS 143 HG3 -1.93 -0.03 -0.08 -0.04 1.46 -0.62 2nwqA1 LYS 143 HD2 -0.29 0.02 -0.06 -0.04 1.69 1.32 2nwqA1 LYS 143 HD3 -0.17 -0.02 -0.06 -0.04 1.68 1.39 2nwqA1 LYS 143 HE2 0.18 -0.02 -0.04 -0.04 2.99 3.07 2nwqA1 LYS 143 HE3 -0.29 -0.00 -0.04 -0.04 2.99 2.62 2nwqA1 TRP 144 H 0.01 0.40 0.09 -0.55 7.97 7.93 2nwqA1 TRP 144 HA 0.14 0.22 0.88 -0.75 4.62 5.11 2nwqA1 TRP 144 HB2 0.26 -0.06 0.03 -0.04 3.23 3.43 2nwqA1 TRP 144 HB3 0.32 0.03 0.01 -0.04 3.23 3.55 2nwqA1 TRP 144 HD1 0.24 -0.04 0.04 -0.04 7.22 7.42 2nwqA1 TRP 144 HE1 0.35 -0.02 -0.03 -0.04 10.20 10.47 2nwqA1 TRP 144 HE3 0.08 0.05 -0.01 -0.04 7.59 7.68 2nwqA1 TRP 144 HZ2 0.05 -0.00 -0.04 -0.04 7.44 7.40 2nwqA1 TRP 144 HZ3 -0.15 -0.01 -0.02 -0.04 7.13 6.91 2nwqA1 TRP 144 HH2 -0.22 -0.01 -0.03 -0.04 7.19 6.90 2nwqA1 PRO 145 HA 0.02 0.03 0.54 -0.51 4.44 4.51 2nwqA1 PRO 145 HB2 0.14 -0.01 -0.03 -0.04 2.28 2.34 2nwqA1 PRO 145 HB3 0.05 -0.02 0.06 -0.04 2.02 2.06 2nwqA1 PRO 145 HG2 0.14 0.01 0.06 -0.04 2.03 2.20 2nwqA1 PRO 145 HG3 0.07 0.08 0.00 -0.04 2.03 2.14 2nwqA1 PRO 145 HD2 0.34 0.05 0.22 -0.04 3.68 4.25 2nwqA1 PRO 145 HD3 0.21 0.40 0.32 -0.04 3.65 4.53 2nwqA1 TYR 146 H -0.21 0.18 0.22 -0.55 8.29 7.93 2nwqA1 TYR 146 HA 0.09 0.14 0.35 -0.75 4.56 4.38 2nwqA1 TYR 146 HB2 0.05 0.04 0.10 -0.04 3.06 3.22 2nwqA1 TYR 146 HB3 0.09 0.15 0.04 -0.04 2.98 3.21 2nwqA1 TYR 146 HD2 0.09 0.24 -0.27 -0.04 7.15 7.17 2nwqA1 TYR 146 HE2 0.07 -0.01 -0.10 -0.04 6.85 6.76 2nwqA1 PRO 147 HA 0.07 -0.06 0.55 -0.51 4.44 4.50 2nwqA1 PRO 147 HB2 0.12 0.07 0.07 -0.04 2.28 2.49 2nwqA1 PRO 147 HB3 0.10 0.02 0.09 -0.04 2.02 2.18 2nwqA1 PRO 147 HG2 0.11 0.08 0.07 -0.04 2.03 2.25 2nwqA1 PRO 147 HG3 0.11 0.03 0.08 -0.04 2.03 2.20 2nwqA1 PRO 147 HD2 0.21 0.15 0.19 -0.04 3.68 4.19 2nwqA1 PRO 147 HD3 0.16 0.16 0.13 -0.04 3.65 4.06 2nwqA1 GLY 148 H 0.05 0.03 0.21 -0.55 8.43 8.17 2nwqA1 GLY 148 HA2 0.02 0.08 0.21 -0.51 4.01 3.81 2nwqA1 GLY 148 HA3 0.02 0.22 0.50 -0.51 4.01 4.24 2nwqA1 SER 149 H -0.33 0.48 -0.21 -0.55 8.46 7.86 2nwqA1 SER 149 HA -0.43 0.10 0.50 -0.75 4.49 3.92 2nwqA1 SER 149 HB2 -1.73 0.07 0.10 -0.04 3.95 2.34 2nwqA1 SER 149 HB3 -0.48 -0.02 0.13 -0.04 3.93 3.51 2nwqA1 HIS 150 H -0.22 0.04 -0.09 -0.55 8.41 7.59 2nwqA1 HIS 150 HA -0.14 0.07 0.31 -0.75 4.63 4.11 2nwqA1 HIS 150 HB2 -0.32 0.07 0.10 -0.04 3.26 3.07 2nwqA1 HIS 150 HB3 -0.03 -0.03 0.11 -0.04 3.20 3.21 2nwqA1 HIS 150 HD2 0.12 -0.20 0.01 -0.04 6.97 6.87 2nwqA1 HIS 150 HE1 0.27 0.03 -0.10 -0.04 7.75 7.91 2nwqA1 VAL 151 H 0.15 0.12 0.13 -0.55 8.24 8.09 2nwqA1 VAL 151 HA -0.31 0.07 0.36 -0.75 4.13 3.49 2nwqA1 VAL 151 HB -0.49 -0.01 0.15 -0.04 2.12 1.73 2nwqA1 VAL 151 HG13 -0.23 0.04 0.02 -0.04 0.97 0.75 2nwqA1 VAL 151 HG23 -1.65 -0.01 0.05 -0.04 0.95 -0.71 2nwqA1 TYR 152 H 0.03 0.18 0.09 -0.55 8.29 8.03 2nwqA1 TYR 152 HA -0.06 0.06 0.43 -0.75 4.56 4.24 2nwqA1 TYR 152 HB2 -0.03 -0.08 0.21 -0.04 3.06 3.12 2nwqA1 TYR 152 HB3 -0.07 0.10 0.18 -0.04 2.98 3.15 2nwqA1 TYR 152 HD2 0.04 0.09 -0.00 -0.04 7.15 7.23 2nwqA1 TYR 152 HE2 0.06 -0.03 -0.16 -0.04 6.85 6.68 2nwqA1 GLY 153 H -0.07 0.45 -0.16 -0.55 8.43 8.10 2nwqA1 GLY 153 HA2 -0.15 -0.07 0.12 -0.51 4.01 3.41 2nwqA1 GLY 153 HA3 -0.13 0.09 0.15 -0.51 4.01 3.61 2nwqA1 GLY 154 H -0.14 0.43 -0.19 -0.55 8.43 7.99 2nwqA1 GLY 154 HA2 -0.08 0.03 0.45 -0.51 4.01 3.90 2nwqA1 GLY 154 HA3 -0.11 0.03 0.31 -0.51 4.01 3.72 2nwqA1 THR 155 H -0.15 0.72 -0.01 -0.55 8.28 8.29 2nwqA1 THR 155 HA -0.07 -0.01 0.42 -0.75 4.39 3.97 2nwqA1 THR 155 HB -0.15 -0.07 -0.00 -0.04 4.32 4.06 2nwqA1 THR 155 HG23 -0.13 0.04 0.09 -0.04 1.22 1.17 2nwqA1 LYS 156 H -0.24 0.50 -0.22 -0.55 8.42 7.90 2nwqA1 LYS 156 HA -0.08 0.07 0.54 -0.75 4.32 4.10 2nwqA1 LYS 156 HB2 -0.22 0.10 -0.10 -0.04 1.87 1.61 2nwqA1 LYS 156 HB3 -0.10 -0.16 0.06 -0.04 1.79 1.55 2nwqA1 LYS 156 HG2 -0.89 0.18 -0.07 -0.04 1.46 0.64 2nwqA1 LYS 156 HG3 -0.39 -0.10 -0.19 -0.04 1.46 0.74 2nwqA1 LYS 156 HD2 -0.08 -0.05 0.06 -0.04 1.69 1.58 2nwqA1 LYS 156 HD3 -0.18 -0.02 -0.18 -0.04 1.68 1.25 2nwqA1 LYS 156 HE2 -0.25 -0.09 -0.08 -0.04 2.99 2.53 2nwqA1 LYS 156 HE3 0.02 0.04 -0.15 -0.04 2.99 2.87 2nwqA1 ALA 157 H -0.07 0.50 -0.17 -0.55 8.40 8.12 2nwqA1 ALA 157 HA -0.06 0.06 0.76 -0.75 4.34 4.35 2nwqA1 ALA 157 HB3 -0.06 0.07 0.17 -0.04 1.41 1.55 2nwqA1 PHE 158 H 0.09 0.52 -0.04 -0.55 8.34 8.37 2nwqA1 PHE 158 HA -0.03 0.01 0.56 -0.75 4.62 4.42 2nwqA1 PHE 158 HB2 -0.08 -0.01 0.14 -0.04 3.15 3.15 2nwqA1 PHE 158 HB3 -0.09 0.24 0.23 -0.04 3.06 3.40 2nwqA1 PHE 158 HD2 -0.08 0.04 -0.24 -0.04 7.28 6.96 2nwqA1 PHE 158 HE2 -0.32 0.01 -0.05 -0.04 7.38 6.98 2nwqA1 PHE 158 HZ -0.23 0.02 -0.04 -0.04 7.32 7.03 2nwqA1 VAL 159 H 0.17 0.53 -0.07 -0.55 8.24 8.32 2nwqA1 VAL 159 HA 0.29 0.02 0.31 -0.75 4.13 3.99 2nwqA1 VAL 159 HB 0.05 0.02 0.16 -0.04 2.12 2.31 2nwqA1 VAL 159 HG13 0.10 0.00 -0.20 -0.04 0.97 0.84 2nwqA1 VAL 159 HG23 0.07 0.07 0.09 -0.04 0.95 1.14 2nwqA1 GLU 160 H 0.02 0.43 -0.24 -0.55 8.60 8.26 2nwqA1 GLU 160 HA 0.01 -0.01 0.36 -0.75 4.29 3.90 2nwqA1 GLU 160 HB2 -0.02 -0.00 0.15 -0.04 2.09 2.17 2nwqA1 GLU 160 HB3 -0.04 0.10 0.18 -0.04 1.99 2.19 2nwqA1 GLU 160 HG2 -0.05 0.00 -0.27 -0.04 2.34 1.99 2nwqA1 GLU 160 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 2nwqA1 GLN 161 H -0.08 0.55 -0.18 -0.55 8.47 8.22 2nwqA1 GLN 161 HA -0.08 0.01 0.44 -0.75 4.36 3.97 2nwqA1 GLN 161 HB2 -0.11 0.06 0.14 -0.04 2.15 2.20 2nwqA1 GLN 161 HB3 -0.20 0.05 0.14 -0.04 2.02 1.97 2nwqA1 GLN 161 HG2 -0.11 -0.02 0.00 -0.04 2.40 2.23 2nwqA1 GLN 161 HG3 -0.12 -0.03 -0.08 -0.04 2.39 2.13 2nwqA1 GLN 161 HE21 -0.06 0.00 0.00 -0.04 6.97 6.87 2nwqA1 GLN 161 HE22 -0.07 -0.00 0.00 -0.04 7.69 7.57 2nwqA1 PHE 162 H -0.13 0.74 0.01 -0.55 8.34 8.40 2nwqA1 PHE 162 HA -0.21 -0.02 0.48 -0.75 4.62 4.11 2nwqA1 PHE 162 HB2 -0.59 -0.03 0.07 -0.04 3.15 2.56 2nwqA1 PHE 162 HB3 -0.08 0.10 0.09 -0.04 3.06 3.13 2nwqA1 PHE 162 HD2 -0.01 0.00 -0.08 -0.04 7.28 7.15 2nwqA1 PHE 162 HE2 0.04 0.00 -0.08 -0.04 7.38 7.31 2nwqA1 PHE 162 HZ 0.04 0.02 -0.06 -0.04 7.32 7.28 2nwqA1 SER 163 H 0.05 0.60 -0.21 -0.55 8.46 8.36 2nwqA1 SER 163 HA -0.14 0.00 0.36 -0.75 4.49 3.96 2nwqA1 SER 163 HB2 -0.01 0.16 0.14 -0.04 3.95 4.20 2nwqA1 SER 163 HB3 -0.01 -0.01 -0.16 -0.04 3.93 3.70 2nwqA1 LEU 164 H -0.07 0.42 -0.07 -0.55 8.37 8.09 2nwqA1 LEU 164 HA -0.07 0.05 0.40 -0.75 4.35 3.98 2nwqA1 LEU 164 HB2 -0.07 0.06 0.15 -0.04 1.64 1.74 2nwqA1 LEU 164 HB3 -0.06 -0.05 0.05 -0.04 1.64 1.54 2nwqA1 LEU 164 HG -0.04 0.27 0.15 -0.04 1.64 1.97 2nwqA1 LEU 164 HD13 -0.05 -0.04 -0.01 -0.04 0.93 0.79 2nwqA1 LEU 164 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 2nwqA1 ASN 165 H -0.14 0.62 -0.10 -0.55 8.53 8.36 2nwqA1 ASN 165 HA -0.10 -0.02 0.43 -0.75 4.76 4.31 2nwqA1 ASN 165 HB2 -0.20 0.11 0.18 -0.04 2.88 2.93 2nwqA1 ASN 165 HB3 -0.13 -0.06 -0.05 -0.04 2.79 2.51 2nwqA1 ASN 165 HD21 -0.09 -0.08 -0.06 -0.04 7.03 6.76 2nwqA1 ASN 165 HD22 -0.09 -0.03 -0.10 -0.04 7.74 7.48 2nwqA1 LEU 166 H -0.36 0.66 -0.19 -0.55 8.37 7.93 2nwqA1 LEU 166 HA -0.26 -0.03 0.42 -0.75 4.35 3.72 2nwqA1 LEU 166 HB2 -0.83 0.07 0.10 -0.04 1.64 0.94 2nwqA1 LEU 166 HB3 -0.31 0.19 0.13 -0.04 1.64 1.61 2nwqA1 LEU 166 HG -0.15 0.02 -0.19 -0.04 1.64 1.29 2nwqA1 LEU 166 HD13 -0.15 -0.02 -0.01 -0.04 0.93 0.70 2nwqA1 LEU 166 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.59 2nwqA1 ARG 167 H -0.13 0.43 -0.20 -0.55 8.46 8.00 2nwqA1 ARG 167 HA -0.07 0.06 0.43 -0.75 4.34 4.01 2nwqA1 ARG 167 HB2 -0.06 0.18 0.10 -0.04 1.90 2.07 2nwqA1 ARG 167 HB3 -0.05 -0.07 0.05 -0.04 1.80 1.70 2nwqA1 ARG 167 HG2 -0.06 -0.04 0.07 -0.04 1.67 1.59 2nwqA1 ARG 167 HG3 -0.07 0.12 0.11 -0.04 1.67 1.79 2nwqA1 ARG 167 HD2 -0.03 0.20 0.08 -0.04 3.22 3.43 2nwqA1 ARG 167 HD3 -0.03 -0.08 0.04 -0.04 3.22 3.11 2nwqA1 CYS 168 H -0.08 0.40 -0.36 -0.55 8.50 7.90 2nwqA1 CYS 168 HA -0.04 0.03 0.53 -0.75 4.58 4.34 2nwqA1 CYS 168 HB2 -0.06 0.24 0.13 -0.04 2.97 3.23 2nwqA1 CYS 168 HB3 -0.04 -0.09 0.11 -0.04 2.97 2.91 2nwqA1 ASP 169 H -0.07 0.45 -0.38 -0.55 8.40 7.85 2nwqA1 ASP 169 HA -0.03 0.09 0.78 -0.75 4.63 4.72 2nwqA1 ASP 169 HB2 -0.07 0.19 0.13 -0.04 2.71 2.93 2nwqA1 ASP 169 HB3 -0.03 -0.05 0.08 -0.04 2.70 2.66 2nwqA1 LEU 170 H -0.04 0.24 -0.25 -0.55 8.37 7.78 2nwqA1 LEU 170 HA -0.02 0.17 0.50 -0.75 4.35 4.24 2nwqA1 LEU 170 HB2 -0.04 0.06 0.08 -0.04 1.64 1.70 2nwqA1 LEU 170 HB3 -0.02 -0.08 0.14 -0.04 1.64 1.64 2nwqA1 LEU 170 HG -0.05 0.13 -0.10 -0.04 1.64 1.58 2nwqA1 LEU 170 HD13 -0.04 -0.02 -0.23 -0.04 0.93 0.60 2nwqA1 LEU 170 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.72 2nwqA1 GLN 171 H -0.02 0.15 -0.44 -0.55 8.47 7.62 2nwqA1 GLN 171 HA -0.01 0.00 0.43 -0.75 4.36 4.03 2nwqA1 GLN 171 HB2 -0.01 0.02 0.03 -0.04 2.15 2.15 2nwqA1 GLN 171 HB3 -0.01 -0.04 -0.01 -0.04 2.02 1.91 2nwqA1 GLN 171 HG2 -0.01 -0.06 0.02 -0.04 2.40 2.31 2nwqA1 GLN 171 HG3 -0.02 0.04 0.03 -0.04 2.39 2.40 2nwqA1 GLN 171 HE21 -0.02 0.27 0.19 -0.04 6.97 7.36 2nwqA1 GLN 171 HE22 -0.02 -0.15 0.06 -0.04 7.69 7.54 2nwqA1 GLY 172 H -0.01 0.11 0.22 -0.55 8.43 8.20 2nwqA1 GLY 172 HA2 -0.00 -0.03 0.35 -0.51 4.01 3.82 2nwqA1 GLY 172 HA3 -0.00 0.11 0.44 -0.51 4.01 4.04 2nwqA1 THR 173 H -0.00 0.38 -0.20 -0.55 8.28 7.91 2nwqA1 THR 173 HA 0.00 0.21 0.74 -0.75 4.39 4.59 2nwqA1 THR 173 HB 0.01 0.03 0.12 -0.04 4.32 4.44 2nwqA1 THR 173 HG23 -0.00 0.03 -0.17 -0.04 1.22 1.03 2nwqA1 GLY 174 H 0.00 0.00 -0.06 -0.55 8.43 7.84 2nwqA1 GLY 174 HA2 0.01 -0.02 0.27 -0.51 4.01 3.75 2nwqA1 GLY 174 HA3 0.02 0.05 0.42 -0.51 4.01 3.99 2nwqA1 VAL 175 H 0.01 -0.05 -0.53 -0.55 8.24 7.12 2nwqA1 VAL 175 HA 0.02 0.25 0.31 -0.75 4.13 3.95 2nwqA1 VAL 175 HB -0.00 -0.10 -0.06 -0.04 2.12 1.92 2nwqA1 VAL 175 HG13 0.00 -0.00 -0.29 -0.04 0.97 0.64 2nwqA1 VAL 175 HG23 0.03 0.03 -0.22 -0.04 0.95 0.74 2nwqA1 ARG 176 H 0.00 0.69 0.26 -0.55 8.46 8.86 2nwqA1 ARG 176 HA -0.02 0.06 0.83 -0.75 4.34 4.46 2nwqA1 ARG 176 HB2 -0.02 0.11 0.21 -0.04 1.90 2.16 2nwqA1 ARG 176 HB3 -0.03 -0.12 0.10 -0.04 1.80 1.71 2nwqA1 ARG 176 HG2 -0.03 -0.14 -0.13 -0.04 1.67 1.34 2nwqA1 ARG 176 HG3 -0.01 -0.01 -0.39 -0.04 1.67 1.22 2nwqA1 ARG 176 HD2 -0.06 0.23 -0.01 -0.04 3.22 3.35 2nwqA1 ARG 176 HD3 -0.02 0.02 0.05 -0.04 3.22 3.24 2nwqA1 VAL 177 H -0.02 0.22 0.16 -0.55 8.24 8.05 2nwqA1 VAL 177 HA -0.00 0.22 0.99 -0.75 4.13 4.59 2nwqA1 VAL 177 HB -0.05 -0.01 0.05 -0.04 2.12 2.07 2nwqA1 VAL 177 HG13 -0.04 -0.02 -0.04 -0.04 0.97 0.83 2nwqA1 VAL 177 HG23 -0.05 0.01 -0.29 -0.04 0.95 0.58 2nwqA1 THR 178 H 0.02 0.56 0.35 -0.55 8.28 8.66 2nwqA1 THR 178 HA 0.02 0.35 0.96 -0.75 4.39 4.96 2nwqA1 THR 178 HB 0.04 -0.10 0.10 -0.04 4.32 4.32 2nwqA1 THR 178 HG23 0.07 -0.06 -0.36 -0.04 1.22 0.83 2nwqA1 ASN 179 H 0.03 0.74 0.27 -0.55 8.53 9.02 2nwqA1 ASN 179 HA 0.05 0.17 1.03 -0.75 4.76 5.27 2nwqA1 ASN 179 HB2 0.02 0.07 0.14 -0.04 2.88 3.07 2nwqA1 ASN 179 HB3 0.03 -0.07 0.24 -0.04 2.79 2.95 2nwqA1 ASN 179 HD21 0.02 -0.05 -0.04 -0.04 7.03 6.92 2nwqA1 ASN 179 HD22 0.02 -0.03 -0.08 -0.04 7.74 7.61 2nwqA1 LEU 180 H 0.06 0.67 0.22 -0.55 8.37 8.78 2nwqA1 LEU 180 HA 0.06 0.19 0.92 -0.75 4.35 4.76 2nwqA1 LEU 180 HB2 0.06 0.06 -0.03 -0.04 1.64 1.68 2nwqA1 LEU 180 HB3 0.06 -0.03 0.09 -0.04 1.64 1.72 2nwqA1 LEU 180 HG 0.01 -0.07 -0.29 -0.04 1.64 1.26 2nwqA1 LEU 180 HD13 0.04 0.06 -0.05 -0.04 0.93 0.94 2nwqA1 LEU 180 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 2nwqA1 GLU 181 H 0.06 0.72 0.20 -0.55 8.60 9.04 2nwqA1 GLU 181 HA 0.08 0.14 0.50 -0.75 4.29 4.27 2nwqA1 GLU 181 HB2 0.10 -0.03 0.07 -0.04 2.09 2.19 2nwqA1 GLU 181 HB3 0.11 -0.04 -0.40 -0.04 1.99 1.62 2nwqA1 GLU 181 HG2 0.05 -0.02 -0.17 -0.04 2.34 2.15 2nwqA1 GLU 181 HG3 0.06 -0.05 -0.68 -0.04 2.34 1.63 2nwqA1 PRO 182 HA 0.02 0.23 0.67 -0.51 4.44 4.86 2nwqA1 PRO 182 HB2 0.09 0.10 -0.05 -0.04 2.28 2.38 2nwqA1 PRO 182 HB3 -0.10 -0.02 0.01 -0.04 2.02 1.87 2nwqA1 PRO 182 HG2 0.18 0.03 0.01 -0.04 2.03 2.20 2nwqA1 PRO 182 HG3 -0.07 0.01 -0.09 -0.04 2.03 1.84 2nwqA1 PRO 182 HD2 0.16 0.14 0.20 -0.04 3.68 4.13 2nwqA1 PRO 182 HD3 0.09 0.33 -0.14 -0.04 3.65 3.90 2nwqA1 GLY 183 H 0.01 0.50 0.25 -0.55 8.43 8.64 2nwqA1 GLY 183 HA2 0.05 0.04 0.80 -0.51 4.01 4.38 2nwqA1 GLY 183 HA3 -0.03 0.04 0.39 -0.51 4.01 3.90 2nwqA1 LEU 184 H -0.07 0.17 0.14 -0.55 8.37 8.07 2nwqA1 LEU 184 HA -0.02 0.04 0.38 -0.75 4.35 4.00 2nwqA1 LEU 184 HB2 -0.09 0.02 0.10 -0.04 1.64 1.64 2nwqA1 LEU 184 HB3 -0.07 0.02 0.18 -0.04 1.64 1.72 2nwqA1 LEU 184 HG -0.03 -0.06 -0.29 -0.04 1.64 1.21 2nwqA1 LEU 184 HD13 -0.05 0.01 -0.00 -0.04 0.93 0.85 2nwqA1 LEU 184 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.70 2nwqA1 CYS 185 H 0.04 0.16 0.26 -0.55 8.50 8.42 2nwqA1 CYS 185 HA 0.06 0.00 0.93 -0.75 4.58 4.82 2nwqA1 CYS 185 HB2 0.16 0.00 0.03 -0.04 2.97 3.12 2nwqA1 CYS 185 HB3 0.26 0.00 0.03 -0.04 2.97 3.21 2nwqA1 GLU 186 H 0.07 0.59 0.12 -0.55 8.60 8.82 2nwqA1 GLU 186 HA 0.00 0.12 0.34 -0.75 4.29 4.00 2nwqA1 GLU 186 HB2 0.02 0.08 0.00 -0.04 2.09 2.15 2nwqA1 GLU 186 HB3 0.04 -0.03 0.14 -0.04 1.99 2.09 2nwqA1 GLU 186 HG2 0.01 -0.01 0.04 -0.04 2.34 2.34 2nwqA1 GLU 186 HG3 -0.00 0.01 0.07 -0.04 2.34 2.38 2nwqA1 GLY 207 HA2 -0.18 -0.03 0.15 -0.51 4.01 3.43 2nwqA1 GLY 207 HA3 -0.07 0.02 0.18 -0.51 4.01 3.62 2nwqA1 ALA 208 H -0.10 0.19 0.11 -0.55 8.40 8.05 2nwqA1 ALA 208 HA -0.03 0.15 0.39 -0.75 4.34 4.10 2nwqA1 ALA 208 HB3 -0.05 -0.01 -0.05 -0.04 1.41 1.26 2nwqA1 HIS 209 H -0.28 0.05 -0.26 -0.55 8.41 7.37 2nwqA1 HIS 209 HA -0.02 0.01 0.29 -0.75 4.63 4.15 2nwqA1 HIS 209 HB2 -0.03 0.06 0.08 -0.04 3.26 3.33 2nwqA1 HIS 209 HB3 -0.03 -0.02 0.14 -0.04 3.20 3.25 2nwqA1 HIS 209 HD2 -0.03 0.11 -0.15 -0.04 6.97 6.86 2nwqA1 HIS 209 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.66 2nwqA1 PRO 210 HA -0.01 0.15 0.29 -0.51 4.44 4.36 2nwqA1 PRO 210 HB2 0.00 -0.08 -0.35 -0.04 2.28 1.82 2nwqA1 PRO 210 HB3 -0.02 0.03 -0.24 -0.04 2.02 1.75 2nwqA1 PRO 210 HG2 -0.00 -0.03 -0.13 -0.04 2.03 1.82 2nwqA1 PRO 210 HG3 -0.03 0.07 -0.06 -0.04 2.03 1.98 2nwqA1 PRO 210 HD2 -0.02 0.07 0.09 -0.04 3.68 3.77 2nwqA1 PRO 210 HD3 -0.06 0.01 0.08 -0.04 3.65 3.65 2nwqA1 ILE 211 H -0.00 0.56 0.30 -0.55 8.25 8.56 2nwqA1 ILE 211 HA -0.01 0.04 0.54 -0.75 4.18 3.99 2nwqA1 ILE 211 HB 0.02 -0.01 0.08 -0.04 1.89 1.94 2nwqA1 ILE 211 HG12 -0.04 -0.02 -0.10 -0.04 1.49 1.28 2nwqA1 ILE 211 HG13 -0.03 0.09 0.06 -0.04 1.21 1.29 2nwqA1 ILE 211 HG23 -0.08 -0.03 -0.26 -0.04 0.93 0.51 2nwqA1 ILE 211 HD13 -0.04 0.01 -0.33 -0.04 0.88 0.48 2nwqA1 GLN 212 H -0.00 0.14 0.20 -0.55 8.47 8.27 2nwqA1 GLN 212 HA 0.05 0.18 0.84 -0.75 4.36 4.69 2nwqA1 GLN 212 HB2 0.01 -0.08 0.13 -0.04 2.15 2.16 2nwqA1 GLN 212 HB3 0.03 -0.02 0.12 -0.04 2.02 2.10 2nwqA1 GLN 212 HG2 0.02 0.12 0.02 -0.04 2.40 2.51 2nwqA1 GLN 212 HG3 0.02 0.03 0.03 -0.04 2.39 2.43 2nwqA1 GLN 212 HE21 0.01 -0.05 -0.10 -0.04 6.97 6.80 2nwqA1 GLN 212 HE22 0.03 0.30 -0.19 -0.04 7.69 7.79 2nwqA1 PRO 213 HA 0.28 0.08 0.45 -0.51 4.44 4.75 2nwqA1 PRO 213 HB2 0.11 0.03 0.07 -0.04 2.28 2.45 2nwqA1 PRO 213 HB3 0.25 0.07 0.17 -0.04 2.02 2.47 2nwqA1 PRO 213 HG2 0.08 0.11 0.12 -0.04 2.03 2.29 2nwqA1 PRO 213 HG3 0.18 0.08 0.11 -0.04 2.03 2.36 2nwqA1 PRO 213 HD2 0.06 0.12 0.23 -0.04 3.68 4.06 2nwqA1 PRO 213 HD3 0.10 0.12 0.26 -0.04 3.65 4.09 2nwqA1 GLU 214 H 0.04 0.14 -0.24 -0.55 8.60 7.99 2nwqA1 GLU 214 HA 0.01 0.09 0.43 -0.75 4.29 4.06 2nwqA1 GLU 214 HB2 -0.02 0.09 0.01 -0.04 2.09 2.13 2nwqA1 GLU 214 HB3 -0.00 0.06 0.06 -0.04 1.99 2.07 2nwqA1 GLU 214 HG2 -0.00 -0.11 -0.01 -0.04 2.34 2.19 2nwqA1 GLU 214 HG3 -0.01 0.10 -0.01 -0.04 2.34 2.38 2nwqA1 ASP 215 H -0.02 0.21 -0.27 -0.55 8.40 7.77 2nwqA1 ASP 215 HA -0.05 0.11 0.44 -0.75 4.63 4.38 2nwqA1 ASP 215 HB2 -0.07 0.08 0.08 -0.04 2.71 2.76 2nwqA1 ASP 215 HB3 -0.07 0.05 -0.00 -0.04 2.70 2.64 2nwqA1 ILE 216 H -0.14 0.28 -0.15 -0.55 8.25 7.69 2nwqA1 ILE 216 HA -0.15 0.08 0.53 -0.75 4.18 3.88 2nwqA1 ILE 216 HB -0.53 0.05 0.13 -0.04 1.89 1.51 2nwqA1 ILE 216 HG12 -0.97 0.03 -0.05 -0.04 1.49 0.45 2nwqA1 ILE 216 HG13 -0.34 0.02 -0.06 -0.04 1.21 0.79 2nwqA1 ILE 216 HG23 -0.35 0.01 -0.12 -0.04 0.93 0.43 2nwqA1 ILE 216 HD13 -0.54 -0.02 -0.12 -0.04 0.88 0.16 2nwqA1 ALA 217 H -0.02 0.44 -0.14 -0.55 8.40 8.15 2nwqA1 ALA 217 HA 0.10 0.04 0.37 -0.75 4.34 4.09 2nwqA1 ALA 217 HB3 0.03 0.01 -0.14 -0.04 1.41 1.27 2nwqA1 GLU 218 H -0.02 0.59 -0.12 -0.55 8.60 8.51 2nwqA1 GLU 218 HA -0.02 0.07 0.44 -0.75 4.29 4.02 2nwqA1 GLU 218 HB2 -0.04 0.08 0.13 -0.04 2.09 2.22 2nwqA1 GLU 218 HB3 -0.03 0.07 0.04 -0.04 1.99 2.03 2nwqA1 GLU 218 HG2 -0.04 -0.05 -0.03 -0.04 2.34 2.18 2nwqA1 GLU 218 HG3 -0.00 0.02 -0.08 -0.04 2.34 2.24 2nwqA1 THR 219 H 0.01 0.33 -0.38 -0.55 8.28 7.70 2nwqA1 THR 219 HA 0.09 0.04 0.33 -0.75 4.39 4.10 2nwqA1 THR 219 HB 0.01 0.04 0.11 -0.04 4.32 4.44 2nwqA1 THR 219 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.09 2nwqA1 ILE 220 H 0.11 0.54 -0.11 -0.55 8.25 8.23 2nwqA1 ILE 220 HA 0.15 0.01 0.38 -0.75 4.18 3.96 2nwqA1 ILE 220 HB 0.22 0.04 0.06 -0.04 1.89 2.18 2nwqA1 ILE 220 HG12 0.08 -0.04 -0.06 -0.04 1.49 1.44 2nwqA1 ILE 220 HG13 0.06 0.25 0.06 -0.04 1.21 1.53 2nwqA1 ILE 220 HG23 0.15 -0.00 -0.13 -0.04 0.93 0.90 2nwqA1 ILE 220 HD13 0.08 -0.05 -0.13 -0.04 0.88 0.74 2nwqA1 PHE 221 H 0.20 0.42 -0.26 -0.55 8.34 8.15 2nwqA1 PHE 221 HA -0.18 0.06 0.37 -0.75 4.62 4.11 2nwqA1 PHE 221 HB2 -0.58 -0.02 0.04 -0.04 3.15 2.55 2nwqA1 PHE 221 HB3 -0.15 0.03 0.06 -0.04 3.06 2.96 2nwqA1 PHE 221 HD2 -1.14 -0.04 -0.16 -0.04 7.28 5.90 2nwqA1 PHE 221 HE2 -0.21 -0.02 -0.04 -0.04 7.38 7.06 2nwqA1 PHE 221 HZ 0.07 0.01 -0.01 -0.04 7.32 7.34 2nwqA1 TRP 222 H 0.37 0.36 -0.25 -0.55 7.97 7.90 2nwqA1 TRP 222 HA 0.01 0.04 0.41 -0.75 4.62 4.32 2nwqA1 TRP 222 HB2 0.06 -0.03 0.07 -0.04 3.23 3.28 2nwqA1 TRP 222 HB3 0.03 0.10 0.08 -0.04 3.23 3.40 2nwqA1 TRP 222 HD1 0.04 -0.01 -0.04 -0.04 7.22 7.17 2nwqA1 TRP 222 HE1 0.02 -0.05 -0.05 -0.04 10.20 10.08 2nwqA1 TRP 222 HE3 0.01 0.09 -0.22 -0.04 7.59 7.43 2nwqA1 TRP 222 HZ2 0.01 -0.04 -0.05 -0.04 7.44 7.31 2nwqA1 TRP 222 HZ3 0.01 -0.05 -0.11 -0.04 7.13 6.94 2nwqA1 TRP 222 HH2 0.00 -0.05 -0.06 -0.04 7.19 7.04 2nwqA1 ILE 223 H 0.25 0.37 -0.25 -0.55 8.25 8.07 2nwqA1 ILE 223 HA -0.21 -0.04 0.29 -0.75 4.18 3.47 2nwqA1 ILE 223 HB 0.11 0.12 0.10 -0.04 1.89 2.18 2nwqA1 ILE 223 HG12 0.23 -0.08 -0.08 -0.04 1.49 1.52 2nwqA1 ILE 223 HG13 0.40 0.14 -0.05 -0.04 1.21 1.66 2nwqA1 ILE 223 HG23 0.02 -0.02 -0.02 -0.04 0.93 0.87 2nwqA1 ILE 223 HD13 0.14 -0.06 -0.18 -0.04 0.88 0.74 2nwqA1 ASN 225 HA -0.05 -0.06 0.24 -0.75 4.76 4.13 2nwqA1 ASN 225 HB2 -0.31 0.08 0.05 -0.04 2.88 2.66 2nwqA1 ASN 225 HB3 -0.15 -0.15 0.07 -0.04 2.79 2.52 2nwqA1 ASN 225 HD21 -1.56 -0.13 0.02 -0.04 7.03 5.32 2nwqA1 ASN 225 HD22 -1.29 0.60 0.16 -0.04 7.74 7.18 2nwqA1 GLN 226 H -0.27 0.47 -0.69 -0.55 8.47 7.44 2nwqA1 GLN 226 HA -0.38 -0.09 0.45 -0.75 4.36 3.59 2nwqA1 GLN 226 HB2 -0.23 0.17 0.21 -0.04 2.15 2.26 2nwqA1 GLN 226 HB3 -0.27 -0.07 0.01 -0.04 2.02 1.65 2nwqA1 GLN 226 HG2 -0.65 0.30 0.14 -0.04 2.40 2.15 2nwqA1 GLN 226 HG3 -0.42 -0.22 0.02 -0.04 2.39 1.73 2nwqA1 GLN 226 HE21 -1.74 -0.17 -0.06 -0.04 6.97 4.95 2nwqA1 GLN 226 HE22 -2.54 0.33 -0.12 -0.04 7.69 5.31 2nwqA1 PRO 227 HA -0.02 0.05 0.50 -0.51 4.44 4.46 2nwqA1 PRO 227 HB2 -0.12 -0.10 0.03 -0.04 2.28 2.06 2nwqA1 PRO 227 HB3 0.10 -0.02 0.12 -0.04 2.02 2.18 2nwqA1 PRO 227 HG2 -0.04 -0.04 0.09 -0.04 2.03 2.00 2nwqA1 PRO 227 HG3 -0.01 0.05 0.12 -0.04 2.03 2.14 2nwqA1 PRO 227 HD2 -0.23 0.02 0.21 -0.04 3.68 3.65 2nwqA1 PRO 227 HD3 -0.17 0.22 0.22 -0.04 3.65 3.88 2nwqA1 ALA 228 H 0.03 0.09 0.18 -0.55 8.40 8.15 2nwqA1 ALA 228 HA -0.01 0.23 0.34 -0.75 4.34 4.14 2nwqA1 ALA 228 HB3 0.04 -0.01 0.10 -0.04 1.41 1.49 2nwqA1 HIS 229 H 0.25 -0.02 -0.31 -0.55 8.41 7.78 2nwqA1 HIS 229 HA -0.02 0.10 0.37 -0.75 4.63 4.33 2nwqA1 HIS 229 HB2 -0.01 -0.02 0.11 -0.04 3.26 3.29 2nwqA1 HIS 229 HB3 -0.02 -0.04 0.06 -0.04 3.20 3.15 2nwqA1 HIS 229 HD2 -0.01 -0.03 -0.08 -0.04 6.97 6.80 2nwqA1 HIS 229 HE1 -0.02 -0.00 -0.02 -0.04 7.75 7.67 2nwqA1 LEU 230 H -0.27 0.64 -0.37 -0.55 8.37 7.83 2nwqA1 LEU 230 HA -0.19 0.05 0.77 -0.75 4.35 4.22 2nwqA1 LEU 230 HB2 -0.30 0.19 0.04 -0.04 1.64 1.52 2nwqA1 LEU 230 HB3 -0.21 -0.06 -0.09 -0.04 1.64 1.23 2nwqA1 LEU 230 HG -1.17 -0.10 -0.16 -0.04 1.64 0.17 2nwqA1 LEU 230 HD13 -0.20 -0.00 -0.01 -0.04 0.93 0.67 2nwqA1 LEU 230 HD23 -0.17 0.00 -0.09 -0.04 0.89 0.60 2nwqA1 ASN 231 H -0.07 0.12 0.13 -0.55 8.53 8.17 2nwqA1 ASN 231 HA -0.07 0.29 0.96 -0.75 4.76 5.18 2nwqA1 ASN 231 HB2 -0.04 0.11 -0.08 -0.04 2.88 2.83 2nwqA1 ASN 231 HB3 -0.03 -0.09 0.13 -0.04 2.79 2.76 2nwqA1 ASN 231 HD21 -0.02 0.47 -0.21 -0.04 7.03 7.23 2nwqA1 ASN 231 HD22 -0.02 -0.23 -0.71 -0.04 7.74 6.74 2nwqA1 ILE 232 H -0.06 0.30 -0.02 -0.55 8.25 7.93 2nwqA1 ILE 232 HA 0.02 0.01 0.70 -0.75 4.18 4.15 2nwqA1 ILE 232 HB 0.01 0.07 0.10 -0.04 1.89 2.03 2nwqA1 ILE 232 HG12 0.05 -0.04 -0.04 -0.04 1.49 1.41 2nwqA1 ILE 232 HG13 -0.11 0.05 -0.08 -0.04 1.21 1.03 2nwqA1 ILE 232 HG23 0.13 -0.02 -0.22 -0.04 0.93 0.78 2nwqA1 ILE 232 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.75 2nwqA1 ASN 233 H 0.02 0.15 0.23 -0.55 8.53 8.38 2nwqA1 ASN 233 HA -0.00 0.26 0.47 -0.75 4.76 4.74 2nwqA1 ASN 233 HB2 0.01 -0.06 0.18 -0.04 2.88 2.97 2nwqA1 ASN 233 HB3 -0.00 -0.04 0.03 -0.04 2.79 2.74 2nwqA1 ASN 233 HD21 -0.01 0.00 0.06 -0.04 7.03 7.04 2nwqA1 ASN 233 HD22 -0.00 -0.06 0.06 -0.04 7.74 7.70 2nwqA1 SER 234 H 0.04 0.21 0.06 -0.55 8.46 8.23 2nwqA1 SER 234 HA 0.05 0.35 0.81 -0.75 4.49 4.94 2nwqA1 SER 234 HB2 0.04 -0.04 0.03 -0.04 3.95 3.95 2nwqA1 SER 234 HB3 0.02 0.09 -0.18 -0.04 3.93 3.83 2nwqA1 LEU 235 H 0.07 0.51 0.19 -0.55 8.37 8.59 2nwqA1 LEU 235 HA 0.08 0.11 0.74 -0.75 4.35 4.52 2nwqA1 LEU 235 HB2 0.12 0.07 -0.33 -0.04 1.64 1.46 2nwqA1 LEU 235 HB3 0.08 -0.07 0.05 -0.04 1.64 1.66 2nwqA1 LEU 235 HG 0.07 0.03 -0.00 -0.04 1.64 1.70 2nwqA1 LEU 235 HD13 0.16 0.01 -0.11 -0.04 0.93 0.95 2nwqA1 LEU 235 HD23 0.02 -0.01 -0.33 -0.04 0.89 0.52 2nwqA1 GLU 236 H 0.09 0.21 0.10 -0.55 8.60 8.46 2nwqA1 GLU 236 HA 0.10 0.22 1.07 -0.75 4.29 4.92 2nwqA1 GLU 236 HB2 0.16 -0.01 0.01 -0.04 2.09 2.21 2nwqA1 GLU 236 HB3 0.20 0.00 0.09 -0.04 1.99 2.23 2nwqA1 GLU 236 HG2 0.20 -0.01 -0.14 -0.04 2.34 2.34 2nwqA1 GLU 236 HG3 0.20 0.05 0.02 -0.04 2.34 2.57 2nwqA1 ILE 237 H 0.06 0.61 0.13 -0.55 8.25 8.49 2nwqA1 ILE 237 HA 0.01 0.27 0.72 -0.75 4.18 4.42 2nwqA1 ILE 237 HB -0.01 0.07 -0.30 -0.04 1.89 1.61 2nwqA1 ILE 237 HG12 -0.04 -0.05 -0.08 -0.04 1.49 1.28 2nwqA1 ILE 237 HG13 -0.04 0.07 0.01 -0.04 1.21 1.21 2nwqA1 ILE 237 HG23 -0.03 -0.02 -0.13 -0.04 0.93 0.71 2nwqA1 ILE 237 HD13 -0.07 0.00 -0.10 -0.04 0.88 0.67 2nwqA1 PRO 239 HA -0.04 -0.04 0.28 -0.51 4.44 4.13 2nwqA1 PRO 239 HB2 -0.03 0.06 0.02 -0.04 2.28 2.29 2nwqA1 PRO 239 HB3 -0.02 0.02 0.14 -0.04 2.02 2.12 2nwqA1 PRO 239 HG2 -0.09 -0.06 0.08 -0.04 2.03 1.92 2nwqA1 PRO 239 HG3 -0.05 0.02 0.12 -0.04 2.03 2.08 2nwqA1 PRO 239 HD2 -0.09 -0.16 0.18 -0.04 3.68 3.57 2nwqA1 PRO 239 HD3 -0.04 0.10 0.40 -0.04 3.65 4.07 2nwqA1 VAL 240 H -0.05 0.16 0.15 -0.55 8.24 7.95 2nwqA1 VAL 240 HA -0.06 0.11 0.48 -0.75 4.13 3.90 2nwqA1 VAL 240 HB -0.05 -0.03 0.16 -0.04 2.12 2.16 2nwqA1 VAL 240 HG13 -0.04 0.01 -0.04 -0.04 0.97 0.86 2nwqA1 VAL 240 HG23 -0.04 0.01 0.05 -0.04 0.95 0.93 2nwqA1 SER 241 H -0.04 0.10 -0.32 -0.55 8.46 7.65 2nwqA1 SER 241 HA -0.05 0.06 0.36 -0.75 4.49 4.10 2nwqA1 SER 241 HB2 -0.04 -0.06 0.08 -0.04 3.95 3.89 2nwqA1 SER 241 HB3 -0.00 0.06 0.08 -0.04 3.93 4.02 2nwqA1 GLN 242 H -0.13 0.52 -0.46 -0.55 8.47 7.85 2nwqA1 GLN 242 HA -0.19 0.08 0.77 -0.75 4.36 4.26 2nwqA1 GLN 242 HB2 -0.15 -0.09 0.02 -0.04 2.15 1.88 2nwqA1 GLN 242 HB3 -0.22 0.11 0.11 -0.04 2.02 1.98 2nwqA1 GLN 242 HG2 -0.43 0.12 -0.15 -0.04 2.40 1.90 2nwqA1 GLN 242 HG3 -0.24 0.00 0.04 -0.04 2.39 2.15 2nwqA1 GLN 242 HE21 -0.16 -0.08 -0.00 -0.04 6.97 6.69 2nwqA1 GLN 242 HE22 -0.23 0.08 -0.00 -0.04 7.69 7.50 2nwqA1 SER 243 H -0.29 0.16 0.13 -0.55 8.46 7.91 2nwqA1 SER 243 HA -0.89 0.14 0.56 -0.75 4.49 3.56 2nwqA1 SER 243 HB2 0.02 -0.13 0.19 -0.04 3.95 3.98 2nwqA1 SER 243 HB3 -0.13 0.12 -0.08 -0.04 3.93 3.80 2nwqA1 TRP 244 H 0.22 0.18 0.14 -0.55 7.97 7.96 2nwqA1 TRP 244 HA -0.21 0.15 0.87 -0.75 4.62 4.67 2nwqA1 TRP 244 HB2 -0.28 0.02 0.10 -0.04 3.23 3.04 2nwqA1 TRP 244 HB3 -0.31 -0.06 0.05 -0.04 3.23 2.87 2nwqA1 TRP 244 HD1 -0.62 0.02 -0.01 -0.04 7.22 6.57 2nwqA1 TRP 244 HE1 -3.01 0.01 -0.06 -0.04 10.20 7.09 2nwqA1 TRP 244 HE3 -0.23 -0.02 0.09 -0.04 7.59 7.39 2nwqA1 TRP 244 HZ2 -0.33 -0.00 -0.06 -0.04 7.44 7.01 2nwqA1 TRP 244 HZ3 -0.15 0.03 0.03 -0.04 7.13 7.00 2nwqA1 TRP 244 HH2 -0.12 0.02 -0.02 -0.04 7.19 7.04 2nwqA1 ALA 245 H 0.01 0.17 0.18 -0.55 8.40 8.21 2nwqA1 ALA 245 HA -0.02 0.15 0.54 -0.75 4.34 4.27 2nwqA1 ALA 245 HB3 -0.01 0.02 0.02 -0.04 1.41 1.39 2nwqA1 GLY 246 H -0.05 0.00 -0.06 -0.55 8.43 7.77 2nwqA1 GLY 246 HA2 -0.48 0.01 0.27 -0.51 4.01 3.30 2nwqA1 GLY 246 HA3 -0.22 0.15 0.81 -0.51 4.01 4.24 2nwqA1 PHE 247 H -0.02 0.19 0.17 -0.55 8.34 8.13 2nwqA1 PHE 247 HA 0.07 0.14 0.71 -0.75 4.62 4.78 2nwqA1 PHE 247 HB2 0.04 -0.00 0.00 -0.04 3.15 3.15 2nwqA1 PHE 247 HB3 0.05 0.05 0.00 -0.04 3.06 3.12 2nwqA1 PHE 247 HD2 0.05 0.02 -0.01 -0.04 7.28 7.29 2nwqA1 PHE 247 HE2 0.04 0.02 -0.02 -0.04 7.38 7.37 2nwqA1 PHE 247 HZ 0.03 0.02 -0.02 -0.04 7.32 7.30 2nwqA1 ALA 248 H 0.22 0.16 0.17 -0.55 8.40 8.40 2nwqA1 ALA 248 HA 0.11 0.22 0.92 -0.75 4.34 4.83 2nwqA1 ALA 248 HB3 0.11 0.01 0.01 -0.04 1.41 1.49 2nwqA1 ILE 249 H 0.08 0.28 0.10 -0.55 8.25 8.16 2nwqA1 ILE 249 HA 0.08 0.13 0.92 -0.75 4.18 4.56 2nwqA1 ILE 249 HB 0.04 0.03 0.11 -0.04 1.89 2.03 2nwqA1 ILE 249 HG12 0.08 -0.02 -0.22 -0.04 1.49 1.30 2nwqA1 ILE 249 HG13 0.05 0.03 -0.05 -0.04 1.21 1.19 2nwqA1 ILE 249 HG23 0.04 0.02 -0.08 -0.04 0.93 0.87 2nwqA1 ILE 249 HD13 0.04 0.04 -0.17 -0.04 0.88 0.76 2nwqA1 HIS 250 H 0.15 0.13 -0.00 -0.55 8.41 8.14 2nwqA1 HIS 250 HA 0.03 0.24 0.66 -0.75 4.63 4.80 2nwqA1 HIS 250 HB2 0.04 0.00 -0.06 -0.04 3.26 3.21 2nwqA1 HIS 250 HB3 0.03 0.02 0.06 -0.04 3.20 3.27 2nwqA1 HIS 250 HD2 0.03 -0.00 -0.00 -0.04 6.97 6.95 2nwqA1 HIS 250 HE1 0.02 0.00 0.01 -0.04 7.75 7.74