============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 44 rings ring int. center anis. iso. HIS 3 0.900 29.667 3.412 66.672 -99.200 -91.000 HIS 4 0.900 34.909 8.398 70.394 -99.200 -91.000 HIS 7 0.900 34.051 20.169 63.304 -99.200 -91.000 PHE 8 1.000 30.487 23.041 70.625 -99.200 -91.000 TRP 23 1.040 25.448 18.666 82.105 -99.200 -91.000 TRP6 23 1.020 26.532 18.266 84.175 -99.200 -91.000 TRP 25 1.040 20.423 16.074 78.323 -99.200 -91.000 TRP6 25 1.020 21.308 18.270 78.300 -99.200 -91.000 TRP 35 1.040 25.101 22.676 87.353 -99.200 -91.000 TRP6 35 1.020 25.032 22.758 85.015 -99.200 -91.000 TYR 49 0.840 31.829 25.799 61.899 -99.200 -91.000 TYR 51 0.840 38.639 27.075 70.268 -99.200 -91.000 TYR 52 0.840 38.912 19.180 66.322 -99.200 -91.000 HIS 61 0.900 19.042 0.681 71.728 -99.200 -91.000 TYR 67 0.840 25.059 21.188 72.284 -99.200 -91.000 HIS 82 0.900 17.329 19.274 73.702 -99.200 -91.000 TRP 93 1.040 31.105 21.363 60.741 -99.200 -91.000 TRP6 93 1.020 30.902 19.157 59.909 -99.200 -91.000 TYR 98 0.840 25.223 27.786 71.497 -99.200 -91.000 HIS 99 0.900 19.556 28.033 64.734 -99.200 -91.000 HIS 101 0.900 23.901 24.356 60.231 -99.200 -91.000 TYR 103 0.840 25.349 20.572 54.852 -99.200 -91.000 TYR 110 0.840 29.168 31.422 45.811 -99.200 -91.000 TYR 115 0.840 27.835 11.556 40.878 -99.200 -91.000 HIS 116 0.900 31.084 8.237 47.223 -99.200 -91.000 HIS 121 0.900 37.370 4.759 38.111 -99.200 -91.000 TYR 122 0.840 33.956 11.238 41.827 -99.200 -91.000 TRP 128 1.040 22.087 21.318 31.668 -99.200 -91.000 TRP6 128 1.020 23.378 22.240 29.911 -99.200 -91.000 PHE 130 1.000 17.394 22.138 34.967 -99.200 -91.000 TRP 140 1.040 23.469 17.869 26.133 -99.200 -91.000 TRP6 140 1.020 22.648 17.537 28.310 -99.200 -91.000 HIS 148 0.900 37.057 22.788 42.783 -99.200 -91.000 HIS 151 0.900 36.304 16.218 54.318 -99.200 -91.000 TYR 152 0.840 30.602 15.355 53.245 -99.200 -91.000 TYR 155 0.840 34.160 20.547 46.554 -99.200 -91.000 PHE 169 1.000 21.596 18.821 41.382 -99.200 -91.000 TYR 188 0.840 20.163 14.086 40.621 -99.200 -91.000 PHE 190 1.000 18.020 21.362 48.276 -99.200 -91.000 HIS 196 0.900 19.634 21.359 54.309 -99.200 -91.000 PHE 200 1.000 25.839 16.389 51.307 -99.200 -91.000 TYR 209 0.840 19.573 10.703 49.079 -99.200 -91.000 TYR 213 0.840 25.820 11.050 58.160 -99.200 -91.000 TYR 214 0.840 24.902 9.736 49.934 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j43A1 ALA 5 HA -0.01 -0.08 0.20 -0.75 4.34 3.69 2j43A1 ALA 5 HB3 -0.16 -0.00 0.05 -0.04 1.41 1.25 2j43A1 SER 6 H -0.02 0.09 0.09 -0.55 8.46 8.07 2j43A1 SER 6 HA -0.07 0.12 0.50 -0.75 4.49 4.29 2j43A1 SER 6 HB2 -0.09 0.01 0.08 -0.04 3.95 3.91 2j43A1 SER 6 HB3 -0.35 0.00 0.06 -0.04 3.93 3.60 2j43A1 HIS 7 H -0.00 0.16 -0.16 -0.55 8.41 7.87 2j43A1 HIS 7 HA 0.07 0.20 0.86 -0.75 4.63 5.01 2j43A1 HIS 7 HB2 -0.05 0.01 -0.09 -0.04 3.26 3.09 2j43A1 HIS 7 HB3 -0.02 0.08 -0.05 -0.04 3.20 3.17 2j43A1 HIS 7 HD2 -0.03 -0.02 -0.12 -0.04 6.97 6.76 2j43A1 HIS 7 HE1 -0.00 -0.05 -0.04 -0.04 7.75 7.61 2j43A1 HIS 8 H 0.20 0.32 0.15 -0.55 8.41 8.53 2j43A1 HIS 8 HA 0.00 0.00 0.82 -0.75 4.63 4.70 2j43A1 HIS 8 HB2 -0.01 0.00 -0.11 -0.04 3.26 3.10 2j43A1 HIS 8 HB3 -0.02 0.00 -0.26 -0.04 3.20 2.88 2j43A1 HIS 8 HD2 -0.02 -0.03 -0.35 -0.04 6.97 6.52 2j43A1 HIS 8 HE1 -0.02 0.40 -0.08 -0.04 7.75 8.01 2j43A1 LEU 9 H 0.01 0.70 0.17 -0.55 8.37 8.70 2j43A1 LEU 9 HA -0.03 0.23 0.68 -0.75 4.35 4.47 2j43A1 LEU 9 HB2 -0.05 -0.00 -0.10 -0.04 1.64 1.45 2j43A1 LEU 9 HB3 -0.07 -0.01 0.11 -0.04 1.64 1.63 2j43A1 LEU 9 HG -0.14 0.03 -0.35 -0.04 1.64 1.14 2j43A1 LEU 9 HD13 -0.08 0.01 -0.28 -0.04 0.93 0.53 2j43A1 LEU 9 HD23 -0.10 -0.02 -0.19 -0.04 0.89 0.55 2j43A1 ARG 10 H -0.10 0.82 -0.00 -0.55 8.46 8.63 2j43A1 ARG 10 HA -0.12 0.13 0.55 -0.75 4.34 4.14 2j43A1 ARG 10 HB2 -0.13 -0.02 0.02 -0.04 1.90 1.73 2j43A1 ARG 10 HB3 -0.24 0.09 0.22 -0.04 1.80 1.84 2j43A1 ARG 10 HG2 -0.83 0.02 -0.09 -0.04 1.67 0.74 2j43A1 ARG 10 HG3 -0.28 -0.03 -0.07 -0.04 1.67 1.25 2j43A1 ARG 10 HD2 -0.26 0.01 -0.05 -0.04 3.22 2.88 2j43A1 ARG 10 HD3 -0.66 -0.04 -0.09 -0.04 3.22 2.38 2j43A1 HIS 12 HA -0.06 0.02 0.43 -0.75 4.63 4.28 2j43A1 HIS 12 HB2 -0.91 -0.00 0.29 -0.04 3.26 2.60 2j43A1 HIS 12 HB3 -0.15 -0.06 -0.11 -0.04 3.20 2.83 2j43A1 HIS 12 HD2 -1.94 0.17 -0.15 -0.04 6.97 5.00 2j43A1 HIS 12 HE1 -0.38 -0.02 -0.11 -0.04 7.75 7.19 2j43A1 PHE 13 H 0.36 0.74 0.29 -0.55 8.34 9.18 2j43A1 PHE 13 HA 0.19 0.23 1.04 -0.75 4.62 5.32 2j43A1 PHE 13 HB2 0.15 -0.07 0.00 -0.04 3.15 3.20 2j43A1 PHE 13 HB3 0.09 -0.02 -0.16 -0.04 3.06 2.93 2j43A1 PHE 13 HD2 0.08 -0.00 -0.12 -0.04 7.28 7.20 2j43A1 PHE 13 HE2 -0.01 -0.01 -0.15 -0.04 7.38 7.17 2j43A1 PHE 13 HZ -0.28 -0.01 -0.18 -0.04 7.32 6.81 2j43A1 LYS 14 H 0.24 0.55 0.21 -0.55 8.42 8.87 2j43A1 LYS 14 HA -0.31 0.25 0.46 -0.75 4.32 3.97 2j43A1 LYS 14 HB2 -0.17 0.01 0.14 -0.04 1.87 1.81 2j43A1 LYS 14 HB3 -0.04 -0.11 0.08 -0.04 1.79 1.68 2j43A1 LYS 14 HG2 -0.12 -0.16 0.03 -0.04 1.46 1.17 2j43A1 LYS 14 HG3 -0.17 0.06 -0.08 -0.04 1.46 1.23 2j43A1 LYS 14 HD2 -1.34 0.03 0.06 -0.04 1.69 0.40 2j43A1 LYS 14 HD3 -0.32 -0.10 0.04 -0.04 1.68 1.26 2j43A1 LYS 14 HE2 -0.18 -0.11 0.05 -0.04 2.99 2.70 2j43A1 LYS 14 HE3 -0.25 0.08 0.15 -0.04 2.99 2.93 2j43A1 THR 15 H 0.06 0.17 -0.06 -0.55 8.28 7.89 2j43A1 THR 15 HA 0.07 0.17 0.85 -0.75 4.39 4.72 2j43A1 THR 15 HB -0.02 -0.02 0.07 -0.04 4.32 4.30 2j43A1 THR 15 HG23 0.02 0.07 -0.08 -0.04 1.22 1.18 2j43A1 LEU 16 H 0.05 0.12 0.03 -0.55 8.37 8.02 2j43A1 LEU 16 HA -0.00 0.15 0.49 -0.75 4.35 4.23 2j43A1 LEU 16 HB2 -0.10 -0.00 -0.02 -0.04 1.64 1.48 2j43A1 LEU 16 HB3 -0.12 0.06 0.02 -0.04 1.64 1.56 2j43A1 LEU 16 HG -0.01 -0.05 -0.14 -0.04 1.64 1.40 2j43A1 LEU 16 HD13 -0.47 0.00 -0.10 -0.04 0.93 0.32 2j43A1 LEU 16 HD23 -0.22 0.01 -0.18 -0.04 0.89 0.46 2j43A1 PRO 17 HA 0.05 0.03 0.35 -0.51 4.44 4.36 2j43A1 PRO 17 HB2 -0.00 -0.02 -0.01 -0.04 2.28 2.20 2j43A1 PRO 17 HB3 0.03 0.05 0.01 -0.04 2.02 2.08 2j43A1 PRO 17 HG2 0.02 0.01 -0.03 -0.04 2.03 1.99 2j43A1 PRO 17 HG3 0.11 0.10 -0.02 -0.04 2.03 2.18 2j43A1 PRO 17 HD2 -0.04 0.09 0.09 -0.04 3.68 3.78 2j43A1 PRO 17 HD3 0.03 0.14 0.15 -0.04 3.65 3.94 2j43A1 ALA 18 H 0.03 0.10 0.16 -0.55 8.40 8.14 2j43A1 ALA 18 HA 0.01 0.04 0.30 -0.75 4.34 3.94 2j43A1 ALA 18 HB3 0.02 0.01 0.09 -0.04 1.41 1.48 2j43A1 GLY 19 H 0.00 0.14 0.16 -0.55 8.43 8.18 2j43A1 GLY 19 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 2j43A1 GLY 19 HA3 -0.00 0.05 0.38 -0.51 4.01 3.93 2j43A1 GLU 20 H -0.02 0.44 -0.33 -0.55 8.60 8.15 2j43A1 GLU 20 HA -0.03 0.06 0.70 -0.75 4.29 4.27 2j43A1 GLU 20 HB2 -0.04 0.16 -0.04 -0.04 2.09 2.13 2j43A1 GLU 20 HB3 -0.05 0.00 -0.13 -0.04 1.99 1.78 2j43A1 GLU 20 HG2 -0.01 0.10 -0.26 -0.04 2.34 2.12 2j43A1 GLU 20 HG3 -0.02 -0.03 -0.14 -0.04 2.34 2.10 2j43A1 SER 21 H -0.03 0.11 0.14 -0.55 8.46 8.14 2j43A1 SER 21 HA -0.05 0.14 0.63 -0.75 4.49 4.46 2j43A1 SER 21 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.97 2j43A1 SER 21 HB3 -0.03 -0.09 0.02 -0.04 3.93 3.79 2j43A1 LEU 22 H -0.08 0.20 0.18 -0.55 8.37 8.12 2j43A1 LEU 22 HA -0.13 0.10 0.40 -0.75 4.35 3.97 2j43A1 LEU 22 HB2 -0.07 -0.04 0.12 -0.04 1.64 1.61 2j43A1 LEU 22 HB3 -0.10 0.19 0.11 -0.04 1.64 1.79 2j43A1 LEU 22 HG -0.18 -0.05 0.09 -0.04 1.64 1.45 2j43A1 LEU 22 HD13 -0.10 0.02 -0.01 -0.04 0.93 0.81 2j43A1 LEU 22 HD23 -0.41 0.01 -0.04 -0.04 0.89 0.40 2j43A1 GLY 23 H -0.05 0.01 -0.23 -0.55 8.43 7.61 2j43A1 GLY 23 HA2 -0.04 0.16 0.53 -0.51 4.01 4.15 2j43A1 GLY 23 HA3 -0.03 -0.02 0.27 -0.51 4.01 3.72 2j43A1 SER 24 H -0.05 0.39 -0.41 -0.55 8.46 7.83 2j43A1 SER 24 HA -0.05 0.17 0.82 -0.75 4.49 4.68 2j43A1 SER 24 HB2 -0.05 0.08 0.07 -0.04 3.95 4.00 2j43A1 SER 24 HB3 -0.05 -0.18 0.20 -0.04 3.93 3.85 2j43A1 LEU 25 H -0.07 0.28 -0.07 -0.55 8.37 7.96 2j43A1 LEU 25 HA -0.07 0.19 0.93 -0.75 4.35 4.65 2j43A1 LEU 25 HB2 -0.10 0.02 0.12 -0.04 1.64 1.63 2j43A1 LEU 25 HB3 -0.10 0.01 -0.04 -0.04 1.64 1.47 2j43A1 LEU 25 HG -0.07 -0.00 -0.25 -0.04 1.64 1.27 2j43A1 LEU 25 HD13 -0.12 -0.01 -0.21 -0.04 0.93 0.55 2j43A1 LEU 25 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 2j43A1 GLY 26 H -0.05 0.52 0.22 -0.55 8.43 8.58 2j43A1 GLY 26 HA2 -0.01 0.37 0.90 -0.51 4.01 4.76 2j43A1 GLY 26 HA3 0.01 -0.02 0.13 -0.51 4.01 3.63 2j43A1 LEU 27 H 0.04 0.77 0.25 -0.55 8.37 8.89 2j43A1 LEU 27 HA 0.15 0.20 0.97 -0.75 4.35 4.92 2j43A1 LEU 27 HB2 0.01 -0.00 -0.00 -0.04 1.64 1.60 2j43A1 LEU 27 HB3 0.05 -0.01 0.18 -0.04 1.64 1.83 2j43A1 LEU 27 HG 0.13 -0.03 -0.29 -0.04 1.64 1.42 2j43A1 LEU 27 HD13 0.18 0.04 -0.09 -0.04 0.93 1.02 2j43A1 LEU 27 HD23 0.11 0.00 -0.14 -0.04 0.89 0.82 2j43A1 TRP 28 H 0.44 0.69 0.30 -0.55 7.97 8.86 2j43A1 TRP 28 HA 0.17 0.08 0.62 -0.75 4.62 4.73 2j43A1 TRP 28 HB2 0.16 0.00 -0.09 -0.04 3.23 3.26 2j43A1 TRP 28 HB3 0.37 -0.04 0.07 -0.04 3.23 3.59 2j43A1 TRP 28 HD1 0.48 -0.06 -0.34 -0.04 7.22 7.26 2j43A1 TRP 28 HE1 -0.11 0.00 -0.17 -0.04 10.20 9.88 2j43A1 TRP 28 HE3 -0.01 0.05 -0.19 -0.04 7.59 7.39 2j43A1 TRP 28 HZ2 0.13 0.03 -0.27 -0.04 7.44 7.29 2j43A1 TRP 28 HZ3 0.01 -0.01 -0.58 -0.04 7.13 6.51 2j43A1 TRP 28 HH2 0.20 -0.20 -0.93 -0.04 7.19 6.22 2j43A1 VAL 29 H -0.24 0.17 0.28 -0.55 8.24 7.90 2j43A1 VAL 29 HA 0.26 0.29 1.20 -0.75 4.13 5.12 2j43A1 VAL 29 HB 0.03 0.07 0.06 -0.04 2.12 2.24 2j43A1 VAL 29 HG13 0.09 0.00 -0.26 -0.04 0.97 0.76 2j43A1 VAL 29 HG23 -0.05 -0.02 0.02 -0.04 0.95 0.86 2j43A1 TRP 30 H -0.03 0.70 0.31 -0.55 7.97 8.40 2j43A1 TRP 30 HA -0.02 0.14 0.48 -0.75 4.62 4.47 2j43A1 TRP 30 HB2 0.05 -0.08 0.22 -0.04 3.23 3.39 2j43A1 TRP 30 HB3 0.06 0.12 -0.06 -0.04 3.23 3.31 2j43A1 TRP 30 HD1 0.09 -0.02 -0.04 -0.04 7.22 7.20 2j43A1 TRP 30 HE1 0.16 0.01 -0.09 -0.04 10.20 10.24 2j43A1 TRP 30 HE3 0.30 -0.08 -0.55 -0.04 7.59 7.21 2j43A1 TRP 30 HZ2 0.06 0.00 -0.09 -0.04 7.44 7.38 2j43A1 TRP 30 HZ3 0.37 0.02 -0.31 -0.04 7.13 7.17 2j43A1 TRP 30 HH2 -0.04 -0.02 -0.14 -0.04 7.19 6.94 2j43A1 GLY 31 H 0.34 0.15 0.19 -0.55 8.43 8.56 2j43A1 GLY 31 HA2 0.11 0.03 0.41 -0.51 4.01 4.05 2j43A1 GLY 31 HA3 -0.01 0.09 0.86 -0.51 4.01 4.44 2j43A1 ASP 32 H -0.01 0.69 0.42 -0.55 8.40 8.95 2j43A1 ASP 32 HA 0.02 0.15 0.36 -0.75 4.63 4.41 2j43A1 ASP 32 HB2 -0.02 -0.04 0.25 -0.04 2.71 2.87 2j43A1 ASP 32 HB3 -0.01 0.05 0.28 -0.04 2.70 2.98 2j43A1 VAL 33 H 0.01 0.49 -0.38 -0.55 8.24 7.80 2j43A1 VAL 33 HA -0.04 0.11 0.80 -0.75 4.13 4.25 2j43A1 VAL 33 HB -0.03 0.09 -0.05 -0.04 2.12 2.09 2j43A1 VAL 33 HG13 -0.03 -0.00 -0.21 -0.04 0.97 0.69 2j43A1 VAL 33 HG23 0.01 -0.01 -0.45 -0.04 0.95 0.46 2j43A1 ASP 34 H -0.06 0.61 -0.15 -0.55 8.40 8.25 2j43A1 ASP 34 HA -0.03 -0.04 0.28 -0.75 4.63 4.10 2j43A1 ASP 34 HB2 -0.08 0.17 -0.33 -0.04 2.71 2.43 2j43A1 ASP 34 HB3 -0.07 0.02 -0.08 -0.04 2.70 2.53 2j43A1 GLN 35 H -0.04 0.11 -0.27 -0.55 8.47 7.72 2j43A1 GLN 35 HA -0.03 0.20 0.81 -0.75 4.36 4.58 2j43A1 GLN 35 HB2 -0.05 -0.03 0.08 -0.04 2.15 2.11 2j43A1 GLN 35 HB3 -0.05 0.05 -0.00 -0.04 2.02 1.98 2j43A1 GLN 35 HG2 -0.03 -0.14 -0.61 -0.04 2.40 1.58 2j43A1 GLN 35 HG3 -0.03 -0.01 -0.09 -0.04 2.39 2.21 2j43A1 GLN 35 HE21 -0.01 -0.06 -0.01 -0.04 6.97 6.85 2j43A1 GLN 35 HE22 -0.02 -0.04 -0.08 -0.04 7.69 7.51 2j43A1 PRO 36 HA -0.05 0.07 0.43 -0.51 4.44 4.38 2j43A1 PRO 36 HB2 -0.01 0.01 0.02 -0.04 2.28 2.25 2j43A1 PRO 36 HB3 0.06 -0.03 0.19 -0.04 2.02 2.20 2j43A1 PRO 36 HG2 0.04 -0.01 0.07 -0.04 2.03 2.09 2j43A1 PRO 36 HG3 0.05 0.04 0.02 -0.04 2.03 2.10 2j43A1 PRO 36 HD2 -0.01 0.07 0.11 -0.04 3.68 3.80 2j43A1 PRO 36 HD3 -0.00 0.27 -0.26 -0.04 3.65 3.61 2j43A1 SER 37 H -0.36 0.43 0.36 -0.55 8.46 8.34 2j43A1 SER 37 HA -0.47 0.16 0.46 -0.75 4.49 3.89 2j43A1 SER 37 HB2 -2.50 -0.06 0.05 -0.04 3.95 1.41 2j43A1 SER 37 HB3 -2.36 0.02 -0.19 -0.04 3.93 1.36 2j43A1 LYS 38 H -0.29 0.33 0.19 -0.55 8.42 8.10 2j43A1 LYS 38 HA 0.14 0.08 0.63 -0.75 4.32 4.42 2j43A1 LYS 38 HB2 0.07 -0.11 0.09 -0.04 1.87 1.88 2j43A1 LYS 38 HB3 -0.01 0.14 -0.14 -0.04 1.79 1.73 2j43A1 LYS 38 HG2 -0.05 0.07 0.03 -0.04 1.46 1.47 2j43A1 LYS 38 HG3 0.03 -0.03 -0.16 -0.04 1.46 1.26 2j43A1 LYS 38 HD2 0.02 -0.06 -0.03 -0.04 1.69 1.58 2j43A1 LYS 38 HD3 -0.01 0.07 -0.05 -0.04 1.68 1.65 2j43A1 LYS 38 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.95 2j43A1 LYS 38 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 2j43A1 ASP 39 H 0.28 0.12 0.08 -0.55 8.40 8.33 2j43A1 ASP 39 HA 0.23 0.01 0.37 -0.75 4.63 4.48 2j43A1 ASP 39 HB2 0.11 -0.01 -0.14 -0.04 2.71 2.63 2j43A1 ASP 39 HB3 0.14 0.12 0.20 -0.04 2.70 3.12 2j43A1 TRP 40 H 0.42 0.07 0.04 -0.55 7.97 7.95 2j43A1 TRP 40 HA -0.20 0.05 0.18 -0.75 4.62 3.90 2j43A1 TRP 40 HB2 -0.45 -0.01 0.01 -0.04 3.23 2.74 2j43A1 TRP 40 HB3 -0.17 -0.00 0.06 -0.04 3.23 3.08 2j43A1 TRP 40 HD1 -0.17 -0.01 -0.20 -0.04 7.22 6.80 2j43A1 TRP 40 HE1 -0.19 0.15 0.03 -0.04 10.20 10.14 2j43A1 TRP 40 HE3 -3.06 -0.02 -0.13 -0.04 7.59 4.34 2j43A1 TRP 40 HZ2 -0.24 0.16 -0.29 -0.04 7.44 7.03 2j43A1 TRP 40 HZ3 -1.47 -0.02 -0.13 -0.04 7.13 5.46 2j43A1 TRP 40 HH2 -0.33 -0.06 -0.17 -0.04 7.19 6.59 2j43A1 PRO 41 HA -1.36 -0.02 0.28 -0.51 4.44 2.84 2j43A1 PRO 41 HB2 -0.87 0.08 0.02 -0.04 2.28 1.47 2j43A1 PRO 41 HB3 -2.07 -0.02 0.06 -0.04 2.02 -0.04 2j43A1 PRO 41 HG2 -0.33 0.07 0.01 -0.04 2.03 1.74 2j43A1 PRO 41 HG3 -0.41 0.04 -0.04 -0.04 2.03 1.58 2j43A1 PRO 41 HD2 -0.19 0.08 0.37 -0.04 3.68 3.90 2j43A1 PRO 41 HD3 -0.28 0.12 0.10 -0.04 3.65 3.55 2j43A1 ASN 42 H -0.06 0.25 -0.06 -0.55 8.53 8.12 2j43A1 ASN 42 HA -0.06 0.07 0.04 -0.75 4.76 4.06 2j43A1 ASN 42 HB2 0.00 0.03 0.08 -0.04 2.88 2.95 2j43A1 ASN 42 HB3 -0.01 0.01 0.09 -0.04 2.79 2.84 2j43A1 ASN 42 HD21 -0.05 0.00 0.03 -0.04 7.03 6.97 2j43A1 ASN 42 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 2j43A1 GLY 43 H 0.28 0.41 -0.16 -0.55 8.43 8.41 2j43A1 GLY 43 HA2 0.04 0.02 0.49 -0.51 4.01 4.04 2j43A1 GLY 43 HA3 0.08 0.38 0.40 -0.51 4.01 4.37 2j43A1 ALA 44 H 0.27 0.26 -0.48 -0.55 8.40 7.91 2j43A1 ALA 44 HA 0.01 -0.04 0.43 -0.75 4.34 3.99 2j43A1 ALA 44 HB3 0.26 -0.03 -0.25 -0.04 1.41 1.34 2j43A1 ILE 45 H 0.02 0.53 0.31 -0.55 8.25 8.55 2j43A1 ILE 45 HA -0.01 0.07 0.62 -0.75 4.18 4.10 2j43A1 ILE 45 HB 0.02 -0.09 0.24 -0.04 1.89 2.02 2j43A1 ILE 45 HG12 -0.02 0.02 0.11 -0.04 1.49 1.56 2j43A1 ILE 45 HG13 -0.03 0.01 0.21 -0.04 1.21 1.36 2j43A1 ILE 45 HG23 -0.01 0.03 -0.03 -0.04 0.93 0.88 2j43A1 ILE 45 HD13 0.00 -0.00 0.03 -0.04 0.88 0.87 2j43A1 THR 46 H -0.01 0.12 0.14 -0.55 8.28 7.98 2j43A1 THR 46 HA -0.02 0.25 0.47 -0.75 4.39 4.32 2j43A1 THR 46 HB -0.02 0.05 0.05 -0.04 4.32 4.36 2j43A1 THR 46 HG23 -0.02 -0.04 0.00 -0.04 1.22 1.12 2j43A1 THR 48 HA -0.04 -0.10 0.28 -0.75 4.39 3.77 2j43A1 THR 48 HB -0.02 -0.01 0.00 -0.04 4.32 4.24 2j43A1 THR 48 HG23 -0.03 0.00 -0.07 -0.04 1.22 1.07 2j43A1 LYS 49 H -0.04 0.57 1.21 -0.55 8.42 9.61 2j43A1 LYS 49 HA -0.04 0.05 0.62 -0.75 4.32 4.21 2j43A1 LYS 49 HB2 -0.03 0.13 0.17 -0.04 1.87 2.09 2j43A1 LYS 49 HB3 -0.03 -0.07 0.16 -0.04 1.79 1.80 2j43A1 LYS 49 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.40 2j43A1 LYS 49 HG3 -0.02 -0.02 0.00 -0.04 1.46 1.38 2j43A1 LYS 49 HD2 -0.02 0.03 0.08 -0.04 1.69 1.74 2j43A1 LYS 49 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.66 2j43A1 LYS 49 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2j43A1 LYS 49 HE3 -0.02 -0.00 0.02 -0.04 2.99 2.95 2j43A1 ALA 50 H -0.05 0.07 -0.32 -0.55 8.40 7.56 2j43A1 ALA 50 HA -0.13 0.20 0.62 -0.75 4.34 4.28 2j43A1 ALA 50 HB3 0.01 -0.04 -0.11 -0.04 1.41 1.23 2j43A1 LYS 51 H -0.42 0.51 0.37 -0.55 8.42 8.33 2j43A1 LYS 51 HA -0.03 0.15 0.89 -0.75 4.32 4.58 2j43A1 LYS 51 HB2 -0.83 -0.04 0.09 -0.04 1.87 1.05 2j43A1 LYS 51 HB3 -0.08 0.06 0.03 -0.04 1.79 1.76 2j43A1 LYS 51 HG2 -0.06 0.02 0.03 -0.04 1.46 1.41 2j43A1 LYS 51 HG3 -0.18 0.14 -0.24 -0.04 1.46 1.13 2j43A1 LYS 51 HD2 -0.03 -0.03 -0.01 -0.04 1.69 1.57 2j43A1 LYS 51 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2j43A1 LYS 51 HE2 -0.04 0.06 -0.01 -0.04 2.99 2.96 2j43A1 LYS 51 HE3 0.01 -0.06 0.00 -0.04 2.99 2.90 2j43A1 LYS 52 H -0.04 0.12 0.17 -0.55 8.42 8.12 2j43A1 LYS 52 HA -0.52 0.25 0.77 -0.75 4.32 4.07 2j43A1 LYS 52 HB2 -0.29 -0.03 0.13 -0.04 1.87 1.64 2j43A1 LYS 52 HB3 -0.09 -0.06 0.16 -0.04 1.79 1.77 2j43A1 LYS 52 HG2 -0.13 -0.08 0.02 -0.04 1.46 1.23 2j43A1 LYS 52 HG3 -0.15 0.06 -0.02 -0.04 1.46 1.31 2j43A1 LYS 52 HD2 -1.19 -0.05 0.05 -0.04 1.69 0.46 2j43A1 LYS 52 HD3 -0.23 -0.10 0.02 -0.04 1.68 1.33 2j43A1 LYS 52 HE2 -0.17 0.20 0.21 -0.04 2.99 3.19 2j43A1 LYS 52 HE3 -0.36 0.26 0.19 -0.04 2.99 3.04 2j43A1 ASP 53 H -0.03 0.64 0.23 -0.55 8.40 8.70 2j43A1 ASP 53 HA 0.08 0.13 0.28 -0.75 4.63 4.37 2j43A1 ASP 53 HB2 0.10 -0.09 0.15 -0.04 2.71 2.82 2j43A1 ASP 53 HB3 0.28 0.13 -0.09 -0.04 2.70 2.99 2j43A1 ASP 54 H 0.08 0.14 0.09 -0.55 8.40 8.16 2j43A1 ASP 54 HA 0.04 0.12 0.37 -0.75 4.63 4.41 2j43A1 ASP 54 HB2 0.05 -0.00 0.11 -0.04 2.71 2.83 2j43A1 ASP 54 HB3 0.09 -0.02 0.07 -0.04 2.70 2.79 2j43A1 TYR 55 H 0.25 0.01 -0.19 -0.55 8.29 7.81 2j43A1 TYR 55 HA 0.06 0.08 0.38 -0.75 4.56 4.33 2j43A1 TYR 55 HB2 0.14 -0.05 -0.01 -0.04 3.06 3.09 2j43A1 TYR 55 HB3 0.18 -0.01 -0.10 -0.04 2.98 3.01 2j43A1 TYR 55 HD2 0.14 0.03 -0.28 -0.04 7.15 6.99 2j43A1 TYR 55 HE2 0.10 0.07 -0.19 -0.04 6.85 6.78 2j43A1 GLY 56 H 0.16 -0.00 -0.45 -0.55 8.43 7.59 2j43A1 GLY 56 HA2 0.01 0.05 0.43 -0.51 4.01 3.99 2j43A1 GLY 56 HA3 0.13 0.32 0.48 -0.51 4.01 4.43 2j43A1 TYR 57 H 0.40 0.65 0.24 -0.55 8.29 9.03 2j43A1 TYR 57 HA 0.16 0.26 0.81 -0.75 4.56 5.03 2j43A1 TYR 57 HB2 0.14 -0.05 0.00 -0.04 3.06 3.11 2j43A1 TYR 57 HB3 0.06 0.01 -0.06 -0.04 2.98 2.95 2j43A1 TYR 57 HD2 0.02 0.00 -0.34 -0.04 7.15 6.79 2j43A1 TYR 57 HE2 0.01 -0.00 -0.10 -0.04 6.85 6.72 2j43A1 TYR 58 H 0.02 0.64 0.30 -0.55 8.29 8.70 2j43A1 TYR 58 HA 0.03 0.18 0.66 -0.75 4.56 4.68 2j43A1 TYR 58 HB2 -0.51 0.03 0.06 -0.04 3.06 2.60 2j43A1 TYR 58 HB3 -0.21 -0.01 -0.12 -0.04 2.98 2.61 2j43A1 TYR 58 HD2 -0.07 -0.03 -0.24 -0.04 7.15 6.76 2j43A1 TYR 58 HE2 -0.02 0.05 -0.18 -0.04 6.85 6.66 2j43A1 LEU 59 H 0.01 0.36 0.16 -0.55 8.37 8.34 2j43A1 LEU 59 HA -0.09 0.14 0.69 -0.75 4.35 4.33 2j43A1 LEU 59 HB2 0.04 -0.02 -0.36 -0.04 1.64 1.26 2j43A1 LEU 59 HB3 0.14 -0.01 -0.07 -0.04 1.64 1.66 2j43A1 LEU 59 HG 0.02 0.07 -0.27 -0.04 1.64 1.42 2j43A1 LEU 59 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.67 2j43A1 LEU 59 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.68 2j43A1 ASP 60 H -0.01 0.19 0.09 -0.55 8.40 8.13 2j43A1 ASP 60 HA 0.00 0.20 0.68 -0.75 4.63 4.75 2j43A1 ASP 60 HB2 0.04 0.01 0.09 -0.04 2.71 2.81 2j43A1 ASP 60 HB3 0.11 -0.00 -0.15 -0.04 2.70 2.61 2j43A1 VAL 61 H 0.01 0.63 0.22 -0.55 8.24 8.55 2j43A1 VAL 61 HA 0.00 0.21 0.84 -0.75 4.13 4.43 2j43A1 VAL 61 HB -0.04 -0.04 0.15 -0.04 2.12 2.15 2j43A1 VAL 61 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.78 2j43A1 VAL 61 HG23 -0.01 0.03 -0.15 -0.04 0.95 0.77 2j43A1 PRO 62 HA -0.68 0.13 0.64 -0.51 4.44 4.01 2j43A1 PRO 62 HB2 -0.14 -0.12 0.07 -0.04 2.28 2.05 2j43A1 PRO 62 HB3 -0.32 0.14 0.09 -0.04 2.02 1.89 2j43A1 PRO 62 HG2 -0.03 0.04 0.07 -0.04 2.03 2.07 2j43A1 PRO 62 HG3 -0.01 0.08 0.02 -0.04 2.03 2.07 2j43A1 PRO 62 HD2 -0.04 0.06 0.22 -0.04 3.68 3.88 2j43A1 PRO 62 HD3 0.03 0.31 0.16 -0.04 3.65 4.11 2j43A1 LEU 63 H -0.22 0.69 0.29 -0.55 8.37 8.59 2j43A1 LEU 63 HA -0.07 0.07 0.88 -0.75 4.35 4.48 2j43A1 LEU 63 HB2 -0.02 -0.03 -0.21 -0.04 1.64 1.34 2j43A1 LEU 63 HB3 -0.06 0.08 0.00 -0.04 1.64 1.62 2j43A1 LEU 63 HG -0.05 -0.11 -0.25 -0.04 1.64 1.19 2j43A1 LEU 63 HD13 -0.04 0.00 -0.27 -0.04 0.93 0.58 2j43A1 LEU 63 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.63 2j43A1 ALA 64 H -0.04 0.59 -0.09 -0.55 8.40 8.31 2j43A1 ALA 64 HA -0.02 0.03 0.12 -0.75 4.34 3.72 2j43A1 ALA 64 HB3 -0.01 0.01 -0.19 -0.04 1.41 1.18 2j43A1 ALA 65 H -0.01 0.14 0.14 -0.55 8.40 8.13 2j43A1 ALA 65 HA 0.05 0.07 0.33 -0.75 4.34 4.04 2j43A1 ALA 65 HB3 0.00 0.00 0.10 -0.04 1.41 1.47 2j43A1 LYS 66 H -0.04 0.16 -0.19 -0.55 8.42 7.79 2j43A1 LYS 66 HA -0.18 0.00 0.63 -0.75 4.32 4.01 2j43A1 LYS 66 HB2 -0.57 0.00 0.05 -0.04 1.87 1.31 2j43A1 LYS 66 HB3 -0.16 0.00 -0.13 -0.04 1.79 1.46 2j43A1 LYS 66 HG2 -0.02 -0.03 -0.00 -0.04 1.46 1.36 2j43A1 LYS 66 HG3 -0.08 0.01 -0.16 -0.04 1.46 1.19 2j43A1 LYS 66 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.58 2j43A1 LYS 66 HD3 -0.04 -0.00 -0.09 -0.04 1.68 1.51 2j43A1 LYS 66 HE2 0.08 0.02 -0.03 -0.04 2.99 3.02 2j43A1 LYS 66 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 2j43A1 HIS 67 H -0.32 0.15 0.07 -0.55 8.41 7.76 2j43A1 HIS 67 HA -0.04 0.03 0.30 -0.75 4.63 4.17 2j43A1 HIS 67 HB2 -0.02 0.14 0.10 -0.04 3.26 3.45 2j43A1 HIS 67 HB3 -0.02 0.00 0.09 -0.04 3.20 3.23 2j43A1 HIS 67 HD2 -0.01 0.03 0.01 -0.04 6.97 6.95 2j43A1 HIS 67 HE1 -0.00 0.02 -0.05 -0.04 7.75 7.67 2j43A1 ARG 68 H -0.06 0.10 -0.05 -0.55 8.46 7.89 2j43A1 ARG 68 HA -0.03 0.13 0.69 -0.75 4.34 4.37 2j43A1 ARG 68 HB2 -0.14 -0.06 0.18 -0.04 1.90 1.83 2j43A1 ARG 68 HB3 -0.11 0.06 0.04 -0.04 1.80 1.75 2j43A1 ARG 68 HG2 -0.08 0.03 -0.09 -0.04 1.67 1.49 2j43A1 ARG 68 HG3 -0.12 -0.10 -0.34 -0.04 1.67 1.07 2j43A1 ARG 68 HD2 -0.16 -0.02 -0.08 -0.04 3.22 2.92 2j43A1 ARG 68 HD3 -0.16 0.16 -0.17 -0.04 3.22 3.00 2j43A1 GLN 69 H -0.01 0.15 0.17 -0.55 8.47 8.23 2j43A1 GLN 69 HA -0.03 0.30 0.96 -0.75 4.36 4.83 2j43A1 GLN 69 HB2 -0.00 -0.01 0.02 -0.04 2.15 2.12 2j43A1 GLN 69 HB3 -0.01 0.01 -0.04 -0.04 2.02 1.94 2j43A1 GLN 69 HG2 -0.00 0.08 -0.15 -0.04 2.40 2.28 2j43A1 GLN 69 HG3 0.02 -0.13 -0.48 -0.04 2.39 1.76 2j43A1 GLN 69 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.87 2j43A1 GLN 69 HE22 0.00 0.04 -0.05 -0.04 7.69 7.64 2j43A1 GLN 70 H -0.02 0.13 0.26 -0.55 8.47 8.29 2j43A1 GLN 70 HA -0.02 0.30 0.92 -0.75 4.36 4.80 2j43A1 GLN 70 HB2 -0.01 -0.09 0.03 -0.04 2.15 2.05 2j43A1 GLN 70 HB3 -0.01 0.05 -0.03 -0.04 2.02 1.99 2j43A1 GLN 70 HG2 -0.01 0.16 -0.02 -0.04 2.40 2.49 2j43A1 GLN 70 HG3 -0.01 -0.12 -0.44 -0.04 2.39 1.78 2j43A1 GLN 70 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 2j43A1 GLN 70 HE22 -0.01 -0.02 -0.08 -0.04 7.69 7.54 2j43A1 VAL 71 H -0.04 0.66 0.31 -0.55 8.24 8.63 2j43A1 VAL 71 HA -0.09 0.10 0.99 -0.75 4.13 4.38 2j43A1 VAL 71 HB -0.05 -0.01 0.03 -0.04 2.12 2.05 2j43A1 VAL 71 HG13 -0.06 0.01 -0.22 -0.04 0.97 0.67 2j43A1 VAL 71 HG23 -0.05 -0.01 -0.30 -0.04 0.95 0.54 2j43A1 SER 72 H -0.38 0.63 0.27 -0.55 8.46 8.44 2j43A1 SER 72 HA -0.48 0.25 1.18 -0.75 4.49 4.69 2j43A1 SER 72 HB2 -2.44 -0.13 -0.08 -0.04 3.95 1.26 2j43A1 SER 72 HB3 -1.92 0.09 0.09 -0.04 3.93 2.15 2j43A1 TYR 73 H -0.97 0.64 0.37 -0.55 8.29 7.78 2j43A1 TYR 73 HA -0.12 0.27 0.98 -0.75 4.56 4.93 2j43A1 TYR 73 HB2 0.08 0.04 0.02 -0.04 3.06 3.16 2j43A1 TYR 73 HB3 -0.10 0.01 -0.42 -0.04 2.98 2.43 2j43A1 TYR 73 HD2 0.01 -0.03 -0.35 -0.04 7.15 6.75 2j43A1 TYR 73 HE2 0.19 -0.01 -0.22 -0.04 6.85 6.77 2j43A1 LEU 74 H 0.50 0.63 0.41 -0.55 8.37 9.36 2j43A1 LEU 74 HA -0.04 0.21 0.43 -0.75 4.35 4.19 2j43A1 LEU 74 HB2 0.12 -0.08 -0.01 -0.04 1.64 1.62 2j43A1 LEU 74 HB3 0.24 0.06 -0.08 -0.04 1.64 1.81 2j43A1 LEU 74 HG 0.71 0.03 -0.06 -0.04 1.64 2.28 2j43A1 LEU 74 HD13 0.32 -0.02 -0.47 -0.04 0.93 0.72 2j43A1 LEU 74 HD23 0.13 -0.01 -0.16 -0.04 0.89 0.81 2j43A1 ILE 75 H 0.07 0.13 0.20 -0.55 8.25 8.09 2j43A1 ILE 75 HA 0.11 0.42 1.10 -0.75 4.18 5.05 2j43A1 ILE 75 HB 0.05 -0.10 0.15 -0.04 1.89 1.95 2j43A1 ILE 75 HG12 -0.11 0.08 -0.06 -0.04 1.49 1.37 2j43A1 ILE 75 HG13 0.18 -0.08 -0.17 -0.04 1.21 1.10 2j43A1 ILE 75 HG23 -0.04 0.02 -0.05 -0.04 0.93 0.82 2j43A1 ILE 75 HD13 -0.20 0.01 -0.07 -0.04 0.88 0.58 2j43A1 ASN 76 H 0.04 0.65 0.36 -0.55 8.53 9.03 2j43A1 ASN 76 HA -0.00 0.17 1.10 -0.75 4.76 5.27 2j43A1 ASN 76 HB2 -0.35 0.05 0.14 -0.04 2.88 2.68 2j43A1 ASN 76 HB3 -0.07 -0.10 -0.08 -0.04 2.79 2.50 2j43A1 ASN 76 HD21 -0.38 0.30 -0.00 -0.04 7.03 6.90 2j43A1 ASN 76 HD22 -1.68 -0.09 -0.06 -0.04 7.74 5.87 2j43A1 ASN 77 H -0.13 0.24 0.28 -0.55 8.53 8.38 2j43A1 ASN 77 HA -0.10 0.46 0.71 -0.75 4.76 5.09 2j43A1 ASN 77 HB2 -0.06 0.00 0.25 -0.04 2.88 3.04 2j43A1 ASN 77 HB3 -0.05 0.08 0.04 -0.04 2.79 2.82 2j43A1 ASN 77 HD21 -0.02 0.01 -0.03 -0.04 7.03 6.95 2j43A1 ASN 77 HD22 -0.03 0.09 -0.03 -0.04 7.74 7.74 2j43A1 LYS 78 H -0.09 0.32 0.26 -0.55 8.42 8.36 2j43A1 LYS 78 HA -0.16 0.13 0.37 -0.75 4.32 3.91 2j43A1 LYS 78 HB2 -0.08 0.02 0.12 -0.04 1.87 1.89 2j43A1 LYS 78 HB3 -0.08 0.12 0.10 -0.04 1.79 1.89 2j43A1 LYS 78 HG2 -0.06 -0.03 0.20 -0.04 1.46 1.53 2j43A1 LYS 78 HG3 -0.06 -0.02 -0.05 -0.04 1.46 1.29 2j43A1 LYS 78 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 2j43A1 LYS 78 HD3 -0.05 0.12 0.09 -0.04 1.68 1.80 2j43A1 LYS 78 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 2j43A1 LYS 78 HE3 -0.04 -0.04 0.06 -0.04 2.99 2.92 2j43A1 ALA 79 H -0.08 0.03 -0.16 -0.55 8.40 7.65 2j43A1 ALA 79 HA -0.05 0.16 0.60 -0.75 4.34 4.29 2j43A1 ALA 79 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 2j43A1 GLY 80 H -0.18 0.46 -0.46 -0.55 8.43 7.70 2j43A1 GLY 80 HA2 -0.44 0.05 0.26 -0.51 4.01 3.37 2j43A1 GLY 80 HA3 0.01 0.14 0.53 -0.51 4.01 4.18 2j43A1 GLU 81 H -0.03 -0.04 -0.14 -0.55 8.60 7.84 2j43A1 GLU 81 HA 0.09 0.15 0.58 -0.75 4.29 4.36 2j43A1 GLU 81 HB2 -0.00 -0.09 0.01 -0.04 2.09 1.97 2j43A1 GLU 81 HB3 0.02 0.09 -0.13 -0.04 1.99 1.93 2j43A1 GLU 81 HG2 0.02 0.07 -0.07 -0.04 2.34 2.31 2j43A1 GLU 81 HG3 0.00 -0.05 -0.13 -0.04 2.34 2.12 2j43A1 ASN 82 H 0.09 0.20 0.12 -0.55 8.53 8.39 2j43A1 ASN 82 HA 0.15 0.14 0.78 -0.75 4.76 5.08 2j43A1 ASN 82 HB2 0.06 0.06 0.05 -0.04 2.88 3.01 2j43A1 ASN 82 HB3 0.00 0.02 0.20 -0.04 2.79 2.96 2j43A1 ASN 82 HD21 -0.01 -0.05 -0.12 -0.04 7.03 6.80 2j43A1 ASN 82 HD22 -0.11 0.05 -0.01 -0.04 7.74 7.64 2j43A1 LEU 83 H 0.03 0.62 0.29 -0.55 8.37 8.77 2j43A1 LEU 83 HA 0.01 0.08 0.36 -0.75 4.35 4.05 2j43A1 LEU 83 HB2 0.02 0.12 0.01 -0.04 1.64 1.74 2j43A1 LEU 83 HB3 0.03 -0.02 -0.01 -0.04 1.64 1.60 2j43A1 LEU 83 HG 0.00 -0.01 -0.17 -0.04 1.64 1.42 2j43A1 LEU 83 HD13 -0.01 0.01 -0.20 -0.04 0.93 0.69 2j43A1 LEU 83 HD23 0.01 -0.01 -0.12 -0.04 0.89 0.72 2j43A1 SER 84 H -0.05 0.13 0.10 -0.55 8.46 8.09 2j43A1 SER 84 HA -0.27 0.19 0.76 -0.75 4.49 4.41 2j43A1 SER 84 HB2 -1.15 0.08 0.08 -0.04 3.95 2.92 2j43A1 SER 84 HB3 -0.29 -0.05 0.11 -0.04 3.93 3.67 2j43A1 LYS 85 H -0.08 0.02 -0.36 -0.55 8.42 7.44 2j43A1 LYS 85 HA -0.06 -0.04 0.28 -0.75 4.32 3.75 2j43A1 LYS 85 HB2 -0.11 0.23 0.27 -0.04 1.87 2.21 2j43A1 LYS 85 HB3 -0.05 -0.08 0.18 -0.04 1.79 1.79 2j43A1 LYS 85 HG2 -0.04 -0.05 0.01 -0.04 1.46 1.33 2j43A1 LYS 85 HG3 -0.06 0.03 -0.36 -0.04 1.46 1.03 2j43A1 LYS 85 HD2 -0.03 0.08 0.03 -0.04 1.69 1.73 2j43A1 LYS 85 HD3 -0.01 -0.05 0.03 -0.04 1.68 1.61 2j43A1 LYS 85 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2j43A1 LYS 85 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 2j43A1 ASP 86 H -0.02 0.05 0.10 -0.55 8.40 7.98 2j43A1 ASP 86 HA 0.06 0.11 0.56 -0.75 4.63 4.61 2j43A1 ASP 86 HB2 0.11 -0.03 0.07 -0.04 2.71 2.82 2j43A1 ASP 86 HB3 0.24 0.04 -0.06 -0.04 2.70 2.88 2j43A1 GLN 87 H -0.61 0.51 0.42 -0.55 8.47 8.24 2j43A1 GLN 87 HA -0.39 0.13 0.83 -0.75 4.36 4.18 2j43A1 GLN 87 HB2 -1.62 -0.02 0.02 -0.04 2.15 0.49 2j43A1 GLN 87 HB3 -0.33 0.00 0.07 -0.04 2.02 1.72 2j43A1 GLN 87 HG2 -0.49 0.16 -0.43 -0.04 2.40 1.60 2j43A1 GLN 87 HG3 -0.39 -0.08 -0.09 -0.04 2.39 1.78 2j43A1 GLN 87 HE21 -0.11 -0.09 -0.02 -0.04 6.97 6.71 2j43A1 GLN 87 HE22 -0.39 0.29 -0.16 -0.04 7.69 7.40 2j43A1 HIS 88 H -0.11 0.28 0.20 -0.55 8.41 8.24 2j43A1 HIS 88 HA -0.16 0.19 1.02 -0.75 4.63 4.92 2j43A1 HIS 88 HB2 -0.03 -0.00 0.02 -0.04 3.26 3.20 2j43A1 HIS 88 HB3 -0.06 0.00 -0.08 -0.04 3.20 3.02 2j43A1 HIS 88 HD2 -0.02 0.04 -0.11 -0.04 6.97 6.85 2j43A1 HIS 88 HE1 0.33 -0.04 -0.13 -0.04 7.75 7.86 2j43A1 ILE 89 H 0.02 0.77 0.33 -0.55 8.25 8.82 2j43A1 ILE 89 HA 0.05 0.14 0.91 -0.75 4.18 4.52 2j43A1 ILE 89 HB 0.01 -0.03 0.11 -0.04 1.89 1.94 2j43A1 ILE 89 HG12 0.09 0.01 -0.17 -0.04 1.49 1.38 2j43A1 ILE 89 HG13 0.21 -0.08 -0.37 -0.04 1.21 0.93 2j43A1 ILE 89 HG23 -0.01 0.00 -0.29 -0.04 0.93 0.59 2j43A1 ILE 89 HD13 -0.07 0.01 -0.21 -0.04 0.88 0.56 2j43A1 SER 90 H 0.02 0.17 0.13 -0.55 8.46 8.22 2j43A1 SER 90 HA -0.01 0.16 0.86 -0.75 4.49 4.75 2j43A1 SER 90 HB2 0.01 -0.04 0.13 -0.04 3.95 4.01 2j43A1 SER 90 HB3 -0.00 0.09 -0.08 -0.04 3.93 3.89 2j43A1 LEU 91 H -0.04 0.67 0.11 -0.55 8.37 8.56 2j43A1 LEU 91 HA -0.09 0.06 0.65 -0.75 4.35 4.22 2j43A1 LEU 91 HB2 -0.07 0.01 -0.16 -0.04 1.64 1.37 2j43A1 LEU 91 HB3 -0.12 0.18 -0.11 -0.04 1.64 1.54 2j43A1 LEU 91 HG -0.05 -0.08 -0.37 -0.04 1.64 1.10 2j43A1 LEU 91 HD13 -0.07 -0.03 -0.32 -0.04 0.93 0.47 2j43A1 LEU 91 HD23 -0.08 0.02 -0.18 -0.04 0.89 0.62 2j43A1 LEU 92 H -0.15 0.16 0.13 -0.55 8.37 7.96 2j43A1 LEU 92 HA -0.05 0.06 0.26 -0.75 4.35 3.87 2j43A1 LEU 92 HB2 -0.20 -0.02 0.07 -0.04 1.64 1.45 2j43A1 LEU 92 HB3 -0.03 -0.04 0.01 -0.04 1.64 1.54 2j43A1 LEU 92 HG -0.02 0.09 0.07 -0.04 1.64 1.74 2j43A1 LEU 92 HD13 0.11 -0.01 0.02 -0.04 0.93 1.01 2j43A1 LEU 92 HD23 0.03 0.00 -0.05 -0.04 0.89 0.83 2j43A1 THR 93 H -0.29 0.21 -0.10 -0.55 8.28 7.56 2j43A1 THR 93 HA -0.09 0.20 0.50 -0.75 4.39 4.24 2j43A1 THR 93 HB -0.11 0.06 -0.11 -0.04 4.32 4.12 2j43A1 THR 93 HG23 -0.30 -0.14 -0.12 -0.04 1.22 0.62 2j43A1 PRO 94 HA -0.14 0.22 0.53 -0.51 4.44 4.54 2j43A1 PRO 94 HB2 -0.13 0.03 -0.02 -0.04 2.28 2.12 2j43A1 PRO 94 HB3 -0.14 -0.10 0.14 -0.04 2.02 1.88 2j43A1 PRO 94 HG2 -0.06 0.00 0.07 -0.04 2.03 2.00 2j43A1 PRO 94 HG3 -0.06 0.05 0.06 -0.04 2.03 2.05 2j43A1 PRO 94 HD2 -0.06 0.07 0.18 -0.04 3.68 3.83 2j43A1 PRO 94 HD3 -0.06 0.17 0.15 -0.04 3.65 3.87 2j43A1 LYS 95 H -0.12 0.01 -0.45 -0.55 8.42 7.31 2j43A1 LYS 95 HA -0.05 0.22 0.69 -0.75 4.32 4.43 2j43A1 LYS 95 HB2 0.01 -0.02 0.04 -0.04 1.87 1.86 2j43A1 LYS 95 HB3 0.08 0.05 0.10 -0.04 1.79 1.97 2j43A1 LYS 95 HG2 0.04 0.05 -0.05 -0.04 1.46 1.46 2j43A1 LYS 95 HG3 -0.01 -0.07 -0.06 -0.04 1.46 1.28 2j43A1 LYS 95 HD2 0.05 -0.00 0.00 -0.04 1.69 1.70 2j43A1 LYS 95 HD3 0.07 0.03 0.01 -0.04 1.68 1.75 2j43A1 LYS 95 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 2j43A1 LYS 95 HE3 0.06 0.02 -0.01 -0.04 2.99 3.02 2j43A1 ASN 97 HA 0.01 0.00 0.19 -0.75 4.76 4.20 2j43A1 ASN 97 HB2 0.05 -0.03 0.17 -0.04 2.88 3.03 2j43A1 ASN 97 HB3 0.08 0.06 -0.27 -0.04 2.79 2.62 2j43A1 ASN 97 HD21 0.05 -0.04 0.03 -0.04 7.03 7.03 2j43A1 ASN 97 HD22 0.06 -0.02 0.06 -0.04 7.74 7.80 2j43A1 GLU 98 H 0.02 0.34 0.19 -0.55 8.60 8.60 2j43A1 GLU 98 HA -0.23 0.19 0.88 -0.75 4.29 4.38 2j43A1 GLU 98 HB2 -0.04 0.02 -0.35 -0.04 2.09 1.68 2j43A1 GLU 98 HB3 0.07 -0.04 -0.07 -0.04 1.99 1.91 2j43A1 GLU 98 HG2 -1.33 -0.03 -0.11 -0.04 2.34 0.83 2j43A1 GLU 98 HG3 -0.45 0.11 0.10 -0.04 2.34 2.06 2j43A1 VAL 99 H -0.45 0.78 0.36 -0.55 8.24 8.37 2j43A1 VAL 99 HA 0.16 0.19 0.69 -0.75 4.13 4.41 2j43A1 VAL 99 HB -0.05 0.00 -0.22 -0.04 2.12 1.81 2j43A1 VAL 99 HG13 -0.24 0.01 -0.32 -0.04 0.97 0.38 2j43A1 VAL 99 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.81 2j43A1 TRP 100 H 0.37 0.52 0.33 -0.55 7.97 8.63 2j43A1 TRP 100 HA -0.12 0.31 1.00 -0.75 4.62 5.06 2j43A1 TRP 100 HB2 -0.16 0.06 0.10 -0.04 3.23 3.19 2j43A1 TRP 100 HB3 -0.43 -0.04 -0.06 -0.04 3.23 2.66 2j43A1 TRP 100 HD1 -1.94 -0.01 -0.11 -0.04 7.22 5.12 2j43A1 TRP 100 HE1 -0.91 -0.06 -0.11 -0.04 10.20 9.08 2j43A1 TRP 100 HE3 -0.07 0.18 -0.34 -0.04 7.59 7.32 2j43A1 TRP 100 HZ2 -0.31 -0.02 -0.11 -0.04 7.44 6.96 2j43A1 TRP 100 HZ3 0.04 0.22 -0.43 -0.04 7.13 6.92 2j43A1 TRP 100 HH2 -0.01 0.03 -0.13 -0.04 7.19 7.04 2j43A1 ILE 101 H 0.08 0.93 0.33 -0.55 8.25 9.05 2j43A1 ILE 101 HA 0.18 0.00 0.84 -0.75 4.18 4.44 2j43A1 ILE 101 HB -0.19 0.00 0.18 -0.04 1.89 1.84 2j43A1 ILE 101 HG12 0.05 0.00 -0.24 -0.04 1.49 1.26 2j43A1 ILE 101 HG13 -0.10 0.00 -0.51 -0.04 1.21 0.55 2j43A1 ILE 101 HG23 0.27 0.00 -0.17 -0.04 0.93 1.00 2j43A1 ILE 101 HD13 -0.66 0.02 -0.23 -0.04 0.88 -0.03 2j43A1 ASP 102 H 0.27 0.62 0.26 -0.55 8.40 9.00 2j43A1 ASP 102 HA 0.22 0.17 0.62 -0.75 4.63 4.88 2j43A1 ASP 102 HB2 0.15 -0.07 0.21 -0.04 2.71 2.96 2j43A1 ASP 102 HB3 0.31 0.13 0.08 -0.04 2.70 3.19 2j43A1 GLU 103 H 0.02 0.19 0.19 -0.55 8.60 8.46 2j43A1 GLU 103 HA -0.13 0.16 0.42 -0.75 4.29 3.98 2j43A1 GLU 103 HB2 -0.03 0.07 0.13 -0.04 2.09 2.21 2j43A1 GLU 103 HB3 -0.03 0.01 0.13 -0.04 1.99 2.06 2j43A1 GLU 103 HG2 0.01 0.04 -0.22 -0.04 2.34 2.12 2j43A1 GLU 103 HG3 0.01 0.03 -0.02 -0.04 2.34 2.31 2j43A1 ASN 104 H -0.00 -0.02 -0.29 -0.55 8.53 7.66 2j43A1 ASN 104 HA -0.01 0.27 0.87 -0.75 4.76 5.14 2j43A1 ASN 104 HB2 -0.07 -0.07 0.03 -0.04 2.88 2.73 2j43A1 ASN 104 HB3 -0.16 0.06 0.17 -0.04 2.79 2.81 2j43A1 ASN 104 HD21 0.04 -0.01 -0.07 -0.04 7.03 6.95 2j43A1 ASN 104 HD22 0.03 0.14 -0.02 -0.04 7.74 7.85 2j43A1 TYR 105 H -0.23 0.53 -0.30 -0.55 8.29 7.74 2j43A1 TYR 105 HA 0.14 0.04 0.20 -0.75 4.56 4.19 2j43A1 TYR 105 HB2 -0.04 0.18 -0.19 -0.04 3.06 2.97 2j43A1 TYR 105 HB3 0.06 -0.05 0.14 -0.04 2.98 3.09 2j43A1 TYR 105 HD2 0.20 -0.03 -0.14 -0.04 7.15 7.15 2j43A1 TYR 105 HE2 0.18 -0.03 -0.02 -0.04 6.85 6.93 2j43A1 HIS 106 H 0.02 -0.10 -0.32 -0.55 8.41 7.46 2j43A1 HIS 106 HA 0.03 0.16 0.81 -0.75 4.63 4.87 2j43A1 HIS 106 HB2 0.09 -0.13 0.08 -0.04 3.26 3.26 2j43A1 HIS 106 HB3 -0.11 0.10 0.05 -0.04 3.20 3.19 2j43A1 HIS 106 HD2 0.08 -0.08 -0.01 -0.04 6.97 6.92 2j43A1 HIS 106 HE1 0.05 -0.01 0.01 -0.04 7.75 7.76 2j43A1 ALA 107 H -0.01 0.15 0.23 -0.55 8.40 8.23 2j43A1 ALA 107 HA 0.02 0.28 0.83 -0.75 4.34 4.71 2j43A1 ALA 107 HB3 0.03 0.00 0.03 -0.04 1.41 1.43 2j43A1 HIS 108 H 0.13 0.40 0.41 -0.55 8.41 8.80 2j43A1 HIS 108 HA -0.11 0.11 0.94 -0.75 4.63 4.82 2j43A1 HIS 108 HB2 -0.05 0.05 0.20 -0.04 3.26 3.43 2j43A1 HIS 108 HB3 -0.45 -0.04 0.15 -0.04 3.20 2.81 2j43A1 HIS 108 HD2 0.11 0.19 -0.01 -0.04 6.97 7.22 2j43A1 HIS 108 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 2j43A1 ALA 109 H -0.13 0.17 0.22 -0.55 8.40 8.12 2j43A1 ALA 109 HA 0.22 0.24 0.63 -0.75 4.34 4.68 2j43A1 ALA 109 HB3 0.14 0.00 0.17 -0.04 1.41 1.67 2j43A1 TYR 110 H -0.45 0.20 -0.19 -0.55 8.29 7.30 2j43A1 TYR 110 HA -0.55 0.12 0.30 -0.75 4.56 3.67 2j43A1 TYR 110 HB2 -0.23 -0.02 0.02 -0.04 3.06 2.79 2j43A1 TYR 110 HB3 -0.26 0.09 -0.03 -0.04 2.98 2.74 2j43A1 TYR 110 HD2 -0.15 0.12 -0.44 -0.04 7.15 6.64 2j43A1 TYR 110 HE2 0.12 0.14 0.00 -0.04 6.85 7.08 2j43A1 ARG 111 H -1.13 0.10 0.00 -0.55 8.46 6.88 2j43A1 ARG 111 HA -1.70 0.15 0.53 -0.75 4.34 2.56 2j43A1 ARG 111 HB2 -1.34 -0.01 0.03 -0.04 1.90 0.54 2j43A1 ARG 111 HB3 -0.55 -0.06 0.06 -0.04 1.80 1.20 2j43A1 ARG 111 HG2 -0.29 0.20 -0.34 -0.04 1.67 1.19 2j43A1 ARG 111 HG3 -0.62 0.02 -0.05 -0.04 1.67 0.98 2j43A1 ARG 111 HD2 -0.12 -0.04 -0.06 -0.04 3.22 2.95 2j43A1 ARG 111 HD3 -0.16 -0.05 -0.08 -0.04 3.22 2.88 2j43A1 PRO 112 HA -0.02 -0.06 0.37 -0.51 4.44 4.23 2j43A1 PRO 112 HB2 -0.13 0.01 -0.00 -0.04 2.28 2.11 2j43A1 PRO 112 HB3 -0.29 0.04 0.06 -0.04 2.02 1.79 2j43A1 PRO 112 HG2 -0.49 -0.01 0.04 -0.04 2.03 1.53 2j43A1 PRO 112 HG3 -0.97 0.06 0.07 -0.04 2.03 1.15 2j43A1 PRO 112 HD2 -0.27 0.04 0.15 -0.04 3.68 3.56 2j43A1 PRO 112 HD3 -0.48 0.31 0.33 -0.04 3.65 3.76 2j43A1 LEU 113 H -0.03 0.04 0.10 -0.55 8.37 7.93 2j43A1 LEU 113 HA -0.09 0.18 0.79 -0.75 4.35 4.48 2j43A1 LEU 113 HB2 -0.10 0.08 0.01 -0.04 1.64 1.59 2j43A1 LEU 113 HB3 -0.14 -0.11 0.10 -0.04 1.64 1.44 2j43A1 LEU 113 HG -0.14 0.06 -0.15 -0.04 1.64 1.36 2j43A1 LEU 113 HD13 -0.25 -0.01 -0.08 -0.04 0.93 0.55 2j43A1 LEU 113 HD23 -0.18 0.02 -0.25 -0.04 0.89 0.45 2j43A1 LYS 114 H -0.11 0.07 0.07 -0.55 8.42 7.89 2j43A1 LYS 114 HA -0.02 0.01 0.41 -0.75 4.32 3.96 2j43A1 LYS 114 HB2 -0.04 0.12 -0.01 -0.04 1.87 1.89 2j43A1 LYS 114 HB3 -0.10 -0.00 0.09 -0.04 1.79 1.73 2j43A1 LYS 114 HG2 -0.26 -0.05 0.05 -0.04 1.46 1.16 2j43A1 LYS 114 HG3 -0.32 -0.01 -0.08 -0.04 1.46 1.01 2j43A1 LYS 114 HD2 -1.20 0.03 -0.10 -0.04 1.69 0.38 2j43A1 LYS 114 HD3 -0.32 0.01 -0.03 -0.04 1.68 1.30 2j43A1 LYS 114 HE2 -0.45 0.01 -0.04 -0.04 2.99 2.46 2j43A1 LYS 114 HE3 -0.33 -0.00 -0.03 -0.04 2.99 2.59 2j43A1 GLU 115 H 0.03 0.05 0.16 -0.55 8.60 8.30 2j43A1 GLU 115 HA 0.06 0.12 0.51 -0.75 4.29 4.22 2j43A1 GLU 115 HB2 0.04 -0.03 0.16 -0.04 2.09 2.22 2j43A1 GLU 115 HB3 0.04 0.00 -0.01 -0.04 1.99 1.99 2j43A1 GLU 115 HG2 0.04 0.02 0.09 -0.04 2.34 2.44 2j43A1 GLU 115 HG3 0.03 0.05 0.06 -0.04 2.34 2.43 2j43A1 GLY 116 H 0.06 0.20 0.18 -0.55 8.43 8.32 2j43A1 GLY 116 HA2 -0.01 -0.00 0.30 -0.51 4.01 3.79 2j43A1 GLY 116 HA3 -0.00 0.08 0.42 -0.51 4.01 4.00 2j43A1 TYR 117 H 0.18 0.33 -0.15 -0.55 8.29 8.10 2j43A1 TYR 117 HA -0.05 0.21 0.77 -0.75 4.56 4.75 2j43A1 TYR 117 HB2 -0.06 0.10 -0.13 -0.04 3.06 2.93 2j43A1 TYR 117 HB3 -0.08 -0.07 -0.19 -0.04 2.98 2.59 2j43A1 TYR 117 HD2 -0.05 0.05 -0.47 -0.04 7.15 6.65 2j43A1 TYR 117 HE2 -0.03 0.01 -0.09 -0.04 6.85 6.69 2j43A1 LEU 118 H 0.00 0.56 0.20 -0.55 8.37 8.58 2j43A1 LEU 118 HA -0.05 0.27 0.73 -0.75 4.35 4.55 2j43A1 LEU 118 HB2 -0.01 0.00 -0.09 -0.04 1.64 1.51 2j43A1 LEU 118 HB3 -0.09 -0.06 0.01 -0.04 1.64 1.46 2j43A1 LEU 118 HG -0.24 0.04 -0.46 -0.04 1.64 0.94 2j43A1 LEU 118 HD13 -0.09 0.02 -0.32 -0.04 0.93 0.49 2j43A1 LEU 118 HD23 -0.13 -0.03 -0.24 -0.04 0.89 0.45 2j43A1 ARG 119 H -0.19 0.73 0.20 -0.55 8.46 8.65 2j43A1 ARG 119 HA -0.16 0.22 1.06 -0.75 4.34 4.70 2j43A1 ARG 119 HB2 -0.25 -0.03 0.05 -0.04 1.90 1.62 2j43A1 ARG 119 HB3 -0.38 -0.01 0.19 -0.04 1.80 1.56 2j43A1 ARG 119 HG2 -0.35 -0.01 -0.46 -0.04 1.67 0.80 2j43A1 ARG 119 HG3 -0.16 0.05 -0.22 -0.04 1.67 1.30 2j43A1 ARG 119 HD2 -0.49 -0.00 -0.14 -0.04 3.22 2.55 2j43A1 ARG 119 HD3 -0.89 -0.02 -0.22 -0.04 3.22 2.05 2j43A1 ILE 120 H -0.21 0.60 0.24 -0.55 8.25 8.33 2j43A1 ILE 120 HA -0.44 0.11 0.77 -0.75 4.18 3.86 2j43A1 ILE 120 HB -0.32 -0.03 0.09 -0.04 1.89 1.59 2j43A1 ILE 120 HG12 -0.83 0.01 -0.22 -0.04 1.49 0.40 2j43A1 ILE 120 HG13 -0.43 0.01 -0.33 -0.04 1.21 0.42 2j43A1 ILE 120 HG23 -0.43 -0.01 -0.31 -0.04 0.93 0.14 2j43A1 ILE 120 HD13 -0.87 -0.01 -0.17 -0.04 0.88 -0.21 2j43A1 ASN 121 H -0.42 0.62 0.20 -0.55 8.53 8.38 2j43A1 ASN 121 HA -0.01 0.22 0.89 -0.75 4.76 5.10 2j43A1 ASN 121 HB2 -0.40 0.01 0.22 -0.04 2.88 2.66 2j43A1 ASN 121 HB3 0.07 0.21 -0.06 -0.04 2.79 2.97 2j43A1 ASN 121 HD21 -0.68 -0.10 -0.14 -0.04 7.03 6.07 2j43A1 ASN 121 HD22 -1.35 0.42 -0.00 -0.04 7.74 6.77 2j43A1 TYR 122 H 0.10 0.79 0.23 -0.55 8.29 8.87 2j43A1 TYR 122 HA 0.12 0.33 1.04 -0.75 4.56 5.30 2j43A1 TYR 122 HB2 0.05 -0.03 -0.21 -0.04 3.06 2.82 2j43A1 TYR 122 HB3 0.03 -0.05 -0.00 -0.04 2.98 2.91 2j43A1 TYR 122 HD2 0.23 -0.04 -0.22 -0.04 7.15 7.08 2j43A1 TYR 122 HE2 0.16 0.05 -0.24 -0.04 6.85 6.78 2j43A1 HIS 123 H -0.20 0.56 0.39 -0.55 8.41 8.62 2j43A1 HIS 123 HA 0.09 0.02 0.92 -0.75 4.63 4.90 2j43A1 HIS 123 HB2 0.13 0.23 -0.14 -0.04 3.26 3.44 2j43A1 HIS 123 HB3 -0.02 -0.03 0.07 -0.04 3.20 3.18 2j43A1 HIS 123 HD2 0.13 -0.08 -0.22 -0.04 6.97 6.76 2j43A1 HIS 123 HE1 0.01 -0.01 -0.08 -0.04 7.75 7.62 2j43A1 ASN 124 H -0.33 0.21 0.20 -0.55 8.53 8.06 2j43A1 ASN 124 HA -0.14 0.13 0.65 -0.75 4.76 4.64 2j43A1 ASN 124 HB2 -0.08 -0.08 0.23 -0.04 2.88 2.91 2j43A1 ASN 124 HB3 -0.06 0.14 0.05 -0.04 2.79 2.88 2j43A1 ASN 124 HD21 -0.32 0.47 -0.01 -0.04 7.03 7.12 2j43A1 ASN 124 HD22 0.08 0.05 -0.00 -0.04 7.74 7.83 2j43A1 GLN 125 H -0.08 0.15 0.19 -0.55 8.47 8.18 2j43A1 GLN 125 HA -0.01 0.16 0.31 -0.75 4.36 4.07 2j43A1 GLN 125 HB2 -0.06 -0.04 0.14 -0.04 2.15 2.16 2j43A1 GLN 125 HB3 -0.03 0.08 0.05 -0.04 2.02 2.07 2j43A1 GLN 125 HG2 -0.02 -0.09 0.11 -0.04 2.40 2.36 2j43A1 GLN 125 HG3 -0.01 0.04 0.05 -0.04 2.39 2.43 2j43A1 GLN 125 HE21 0.01 0.04 -0.00 -0.04 6.97 6.98 2j43A1 GLN 125 HE22 -0.00 0.00 0.02 -0.04 7.69 7.67 2j43A1 SER 126 H -0.20 -0.00 -0.02 -0.55 8.46 7.69 2j43A1 SER 126 HA -0.28 0.18 0.45 -0.75 4.49 4.09 2j43A1 SER 126 HB2 -0.84 0.07 0.07 -0.04 3.95 3.20 2j43A1 SER 126 HB3 -0.20 0.03 0.09 -0.04 3.93 3.81 2j43A1 GLY 127 H -0.41 0.04 -0.42 -0.55 8.43 7.10 2j43A1 GLY 127 HA2 -0.41 0.01 0.25 -0.51 4.01 3.35 2j43A1 GLY 127 HA3 -0.21 0.17 0.52 -0.51 4.01 3.99 2j43A1 HIS 128 H -0.46 -0.02 -0.31 -0.55 8.41 7.08 2j43A1 HIS 128 HA -0.15 0.13 0.69 -0.75 4.63 4.55 2j43A1 HIS 128 HB2 -0.15 -0.05 0.12 -0.04 3.26 3.15 2j43A1 HIS 128 HB3 -0.09 0.02 0.02 -0.04 3.20 3.11 2j43A1 HIS 128 HD2 -0.07 0.06 -0.16 -0.04 6.97 6.76 2j43A1 HIS 128 HE1 -0.04 -0.01 0.00 -0.04 7.75 7.67 2j43A1 TYR 129 H 0.10 0.21 0.14 -0.55 8.29 8.19 2j43A1 TYR 129 HA 0.08 0.21 0.85 -0.75 4.56 4.95 2j43A1 TYR 129 HB2 0.02 0.07 0.05 -0.04 3.06 3.16 2j43A1 TYR 129 HB3 0.05 0.04 0.15 -0.04 2.98 3.18 2j43A1 TYR 129 HD2 0.13 0.07 -0.06 -0.04 7.15 7.24 2j43A1 TYR 129 HE2 -0.05 0.04 -0.09 -0.04 6.85 6.70 2j43A1 ASP 130 H 0.06 0.03 0.00 -0.55 8.40 7.94 2j43A1 ASP 130 HA 0.03 0.03 0.43 -0.75 4.63 4.37 2j43A1 ASP 130 HB2 -0.02 -0.01 0.08 -0.04 2.71 2.72 2j43A1 ASP 130 HB3 -0.01 0.04 -0.05 -0.04 2.70 2.64 2j43A1 ASN 131 H 0.01 0.12 0.20 -0.55 8.53 8.31 2j43A1 ASN 131 HA -0.01 0.02 0.31 -0.75 4.76 4.32 2j43A1 ASN 131 HB2 -0.02 0.15 -0.06 -0.04 2.88 2.92 2j43A1 ASN 131 HB3 -0.03 -0.06 0.08 -0.04 2.79 2.75 2j43A1 ASN 131 HD21 -0.02 0.01 -0.02 -0.04 7.03 6.96 2j43A1 ASN 131 HD22 -0.02 0.02 0.03 -0.04 7.74 7.73 2j43A1 LEU 132 H 0.04 0.41 -0.44 -0.55 8.37 7.84 2j43A1 LEU 132 HA -0.02 0.26 1.02 -0.75 4.35 4.85 2j43A1 LEU 132 HB2 0.11 0.03 0.10 -0.04 1.64 1.84 2j43A1 LEU 132 HB3 0.00 0.01 0.08 -0.04 1.64 1.69 2j43A1 LEU 132 HG 0.08 0.04 -0.21 -0.04 1.64 1.51 2j43A1 LEU 132 HD13 0.21 -0.02 0.01 -0.04 0.93 1.08 2j43A1 LEU 132 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.80 2j43A1 ALA 133 H -0.04 0.56 0.35 -0.55 8.40 8.73 2j43A1 ALA 133 HA -0.00 0.21 0.75 -0.75 4.34 4.55 2j43A1 ALA 133 HB3 -0.01 -0.03 -0.36 -0.04 1.41 0.97 2j43A1 VAL 134 H 0.03 0.53 0.21 -0.55 8.24 8.46 2j43A1 VAL 134 HA 0.13 0.29 1.02 -0.75 4.13 4.82 2j43A1 VAL 134 HB 0.00 -0.07 0.08 -0.04 2.12 2.10 2j43A1 VAL 134 HG13 0.07 0.02 -0.20 -0.04 0.97 0.82 2j43A1 VAL 134 HG23 -0.02 0.03 -0.19 -0.04 0.95 0.72 2j43A1 TRP 135 H 0.41 0.61 0.32 -0.55 7.97 8.76 2j43A1 TRP 135 HA 0.13 0.05 0.76 -0.75 4.62 4.80 2j43A1 TRP 135 HB2 0.12 0.02 -0.01 -0.04 3.23 3.31 2j43A1 TRP 135 HB3 0.31 -0.05 0.10 -0.04 3.23 3.56 2j43A1 TRP 135 HD1 0.34 -0.05 -0.31 -0.04 7.22 7.16 2j43A1 TRP 135 HE1 -0.05 -0.01 -0.15 -0.04 10.20 9.95 2j43A1 TRP 135 HE3 0.03 -0.02 -0.33 -0.04 7.59 7.23 2j43A1 TRP 135 HZ2 0.12 0.00 -0.11 -0.04 7.44 7.42 2j43A1 TRP 135 HZ3 0.12 0.15 -0.73 -0.04 7.13 6.63 2j43A1 TRP 135 HH2 0.20 -0.20 -0.39 -0.04 7.19 6.77 2j43A1 THR 136 H -0.49 0.13 0.24 -0.55 8.28 7.62 2j43A1 THR 136 HA 0.15 0.32 1.09 -0.75 4.39 5.20 2j43A1 THR 136 HB -0.05 0.05 0.04 -0.04 4.32 4.32 2j43A1 THR 136 HG23 -0.03 0.02 -0.22 -0.04 1.22 0.95 2j43A1 PHE 137 H -0.10 0.68 0.35 -0.55 8.34 8.72 2j43A1 PHE 137 HA -0.06 0.16 0.57 -0.75 4.62 4.53 2j43A1 PHE 137 HB2 0.06 -0.10 0.15 -0.04 3.15 3.22 2j43A1 PHE 137 HB3 0.01 0.15 -0.12 -0.04 3.06 3.06 2j43A1 PHE 137 HD2 0.17 -0.05 -0.35 -0.04 7.28 7.01 2j43A1 PHE 137 HE2 0.20 0.02 -0.24 -0.04 7.38 7.32 2j43A1 PHE 137 HZ 0.10 0.03 -0.12 -0.04 7.32 7.29 2j43A1 LYS 138 H 0.27 0.16 0.16 -0.55 8.42 8.47 2j43A1 LYS 138 HA 0.09 0.07 0.36 -0.75 4.32 4.09 2j43A1 LYS 138 HB2 -0.09 -0.05 0.29 -0.04 1.87 1.98 2j43A1 LYS 138 HB3 0.01 0.06 0.15 -0.04 1.79 1.98 2j43A1 LYS 138 HG2 0.19 0.05 -0.02 -0.04 1.46 1.63 2j43A1 LYS 138 HG3 -0.12 -0.09 -0.38 -0.04 1.46 0.83 2j43A1 LYS 138 HD2 -0.01 0.03 -0.18 -0.04 1.69 1.49 2j43A1 LYS 138 HD3 -0.06 -0.05 -0.36 -0.04 1.68 1.17 2j43A1 LYS 138 HE2 0.03 -0.00 -0.07 -0.04 2.99 2.90 2j43A1 LYS 138 HE3 0.10 0.01 -0.04 -0.04 2.99 3.01 2j43A1 ASP 139 H -0.01 0.57 0.38 -0.55 8.40 8.80 2j43A1 ASP 139 HA -0.00 0.19 0.14 -0.75 4.63 4.19 2j43A1 ASP 139 HB2 -0.01 0.01 0.24 -0.04 2.71 2.91 2j43A1 ASP 139 HB3 -0.01 -0.01 0.18 -0.04 2.70 2.82 2j43A1 VAL 140 H -0.02 0.33 -0.48 -0.55 8.24 7.51 2j43A1 VAL 140 HA -0.06 0.10 0.88 -0.75 4.13 4.30 2j43A1 VAL 140 HB -0.07 0.09 -0.07 -0.04 2.12 2.02 2j43A1 VAL 140 HG13 -0.05 -0.00 -0.15 -0.04 0.97 0.73 2j43A1 VAL 140 HG23 -0.05 -0.02 -0.40 -0.04 0.95 0.44 2j43A1 LYS 141 H -0.09 0.66 0.06 -0.55 8.42 8.50 2j43A1 LYS 141 HA -0.06 -0.03 0.19 -0.75 4.32 3.67 2j43A1 LYS 141 HB2 -0.12 0.05 -0.33 -0.04 1.87 1.43 2j43A1 LYS 141 HB3 -0.09 -0.01 -0.02 -0.04 1.79 1.63 2j43A1 LYS 141 HG2 -0.06 0.00 -0.15 -0.04 1.46 1.21 2j43A1 LYS 141 HG3 -0.06 -0.06 -0.04 -0.04 1.46 1.26 2j43A1 LYS 141 HD2 -0.15 0.07 -0.07 -0.04 1.69 1.50 2j43A1 LYS 141 HD3 -0.09 -0.01 -0.04 -0.04 1.68 1.50 2j43A1 LYS 141 HE2 -0.06 -0.02 -0.01 -0.04 2.99 2.86 2j43A1 LYS 141 HE3 -0.06 -0.00 -0.01 -0.04 2.99 2.87 2j43A1 THR 142 H -0.07 0.12 -0.24 -0.55 8.28 7.54 2j43A1 THR 142 HA -0.05 0.21 0.70 -0.75 4.39 4.50 2j43A1 THR 142 HB -0.04 0.08 0.03 -0.04 4.32 4.35 2j43A1 THR 142 HG23 -0.05 -0.03 -0.18 -0.04 1.22 0.92 2j43A1 PRO 143 HA -0.15 -0.03 0.40 -0.51 4.44 4.15 2j43A1 PRO 143 HB2 -0.09 0.02 0.01 -0.04 2.28 2.19 2j43A1 PRO 143 HB3 -0.08 0.06 0.20 -0.04 2.02 2.15 2j43A1 PRO 143 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.05 2j43A1 PRO 143 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 2j43A1 PRO 143 HD2 -0.04 0.08 0.13 -0.04 3.68 3.81 2j43A1 PRO 143 HD3 -0.04 0.30 -0.21 -0.04 3.65 3.66 2j43A1 THR 144 H -0.47 0.08 0.29 -0.55 8.28 7.64 2j43A1 THR 144 HA -0.25 0.10 0.57 -0.75 4.39 4.06 2j43A1 THR 144 HB -0.49 0.13 0.02 -0.04 4.32 3.94 2j43A1 THR 144 HG23 -0.18 0.05 0.22 -0.04 1.22 1.26 2j43A1 THR 145 H -0.07 0.24 0.18 -0.55 8.28 8.08 2j43A1 THR 145 HA 0.22 0.10 0.67 -0.75 4.39 4.64 2j43A1 THR 145 HB 0.11 -0.09 0.12 -0.04 4.32 4.42 2j43A1 THR 145 HG23 0.00 0.05 -0.15 -0.04 1.22 1.08 2j43A1 ASP 146 H 0.29 0.13 0.11 -0.55 8.40 8.38 2j43A1 ASP 146 HA 0.21 0.04 0.34 -0.75 4.63 4.46 2j43A1 ASP 146 HB2 0.13 0.13 -0.09 -0.04 2.71 2.84 2j43A1 ASP 146 HB3 0.11 0.04 0.09 -0.04 2.70 2.90 2j43A1 TRP 147 H 0.45 0.04 -0.07 -0.55 7.97 7.85 2j43A1 TRP 147 HA -0.14 -0.03 0.27 -0.75 4.62 3.97 2j43A1 TRP 147 HB2 -0.55 0.00 0.01 -0.04 3.23 2.66 2j43A1 TRP 147 HB3 -0.17 -0.00 0.04 -0.04 3.23 3.06 2j43A1 TRP 147 HD1 -0.15 -0.01 -0.30 -0.04 7.22 6.73 2j43A1 TRP 147 HE1 -0.16 0.01 -0.13 -0.04 10.20 9.87 2j43A1 TRP 147 HE3 -2.72 -0.02 -0.13 -0.04 7.59 4.68 2j43A1 TRP 147 HZ2 -0.20 0.02 -0.15 -0.04 7.44 7.07 2j43A1 TRP 147 HZ3 -1.31 -0.02 -0.14 -0.04 7.13 5.62 2j43A1 TRP 147 HH2 -0.29 0.03 -0.15 -0.04 7.19 6.74 2j43A1 PRO 148 HA -1.31 -0.01 0.19 -0.51 4.44 2.80 2j43A1 PRO 148 HB2 -0.71 -0.01 0.07 -0.04 2.28 1.58 2j43A1 PRO 148 HB3 -1.42 0.02 -0.01 -0.04 2.02 0.56 2j43A1 PRO 148 HG2 -0.26 0.02 -0.06 -0.04 2.03 1.69 2j43A1 PRO 148 HG3 -0.29 0.11 0.04 -0.04 2.03 1.85 2j43A1 PRO 148 HD2 -0.13 0.11 0.21 -0.04 3.68 3.82 2j43A1 PRO 148 HD3 -0.18 0.08 0.23 -0.04 3.65 3.74 2j43A1 ASN 149 H 0.04 0.80 0.09 -0.55 8.53 8.92 2j43A1 ASN 149 HA -0.02 0.05 0.44 -0.75 4.76 4.47 2j43A1 ASN 149 HB2 0.02 0.00 0.10 -0.04 2.88 2.95 2j43A1 ASN 149 HB3 0.08 0.00 0.25 -0.04 2.79 3.07 2j43A1 ASN 149 HD21 0.01 -0.05 0.00 -0.04 7.03 6.95 2j43A1 ASN 149 HD22 0.02 0.00 0.03 -0.04 7.74 7.75 2j43A1 GLY 150 H 0.05 0.37 0.03 -0.55 8.43 8.33 2j43A1 GLY 150 HA2 0.11 0.11 0.49 -0.51 4.01 4.20 2j43A1 GLY 150 HA3 0.17 0.02 0.05 -0.51 4.01 3.74 2j43A1 LEU 151 H 0.03 0.67 0.32 -0.55 8.37 8.84 2j43A1 LEU 151 HA -0.00 0.09 0.50 -0.75 4.35 4.18 2j43A1 LEU 151 HB2 -0.02 -0.06 0.17 -0.04 1.64 1.69 2j43A1 LEU 151 HB3 -0.02 0.05 0.09 -0.04 1.64 1.73 2j43A1 LEU 151 HG -0.04 0.04 0.18 -0.04 1.64 1.77 2j43A1 LEU 151 HD13 -0.05 0.00 -0.02 -0.04 0.93 0.82 2j43A1 LEU 151 HD23 -0.04 0.02 0.02 -0.04 0.89 0.85 2j43A1 ASP 152 H -0.01 0.11 0.25 -0.55 8.40 8.20 2j43A1 ASP 152 HA -0.01 0.00 0.49 -0.75 4.63 4.36 2j43A1 ASP 152 HB2 -0.03 0.00 0.16 -0.04 2.71 2.80 2j43A1 ASP 152 HB3 -0.04 0.00 0.04 -0.04 2.70 2.66 2j43A1 LEU 153 H -0.01 0.47 0.17 -0.55 8.37 8.45 2j43A1 LEU 153 HA -0.07 0.21 0.69 -0.75 4.35 4.43 2j43A1 LEU 153 HB2 0.04 0.10 0.10 -0.04 1.64 1.84 2j43A1 LEU 153 HB3 -0.05 -0.03 0.15 -0.04 1.64 1.67 2j43A1 LEU 153 HG -0.01 -0.00 -0.29 -0.04 1.64 1.30 2j43A1 LEU 153 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.70 2j43A1 LEU 153 HD23 -0.02 0.02 -0.29 -0.04 0.89 0.55 2j43A1 SER 154 H -0.08 0.18 -0.37 -0.55 8.46 7.64 2j43A1 SER 154 HA -0.10 0.12 0.57 -0.75 4.49 4.34 2j43A1 SER 154 HB2 -0.19 0.02 0.06 -0.04 3.95 3.80 2j43A1 SER 154 HB3 -0.10 -0.05 0.04 -0.04 3.93 3.78 2j43A1 HIS 155 H -0.18 0.15 -0.00 -0.55 8.41 7.84 2j43A1 HIS 155 HA -0.29 0.09 0.60 -0.75 4.63 4.28 2j43A1 HIS 155 HB2 -1.13 0.20 0.14 -0.04 3.26 2.44 2j43A1 HIS 155 HB3 -1.16 0.03 -0.04 -0.04 3.20 1.99 2j43A1 HIS 155 HD2 -0.11 0.03 0.01 -0.04 6.97 6.85 2j43A1 HIS 155 HE1 -0.08 -0.00 0.04 -0.04 7.75 7.66 2j43A1 LYS 156 H -0.13 0.19 0.22 -0.55 8.42 8.14 2j43A1 LYS 156 HA -0.13 0.17 0.94 -0.75 4.32 4.55 2j43A1 LYS 156 HB2 -0.04 -0.03 0.09 -0.04 1.87 1.85 2j43A1 LYS 156 HB3 -0.04 0.05 0.02 -0.04 1.79 1.79 2j43A1 LYS 156 HG2 -0.10 0.09 -0.21 -0.04 1.46 1.20 2j43A1 LYS 156 HG3 -0.02 -0.02 -0.02 -0.04 1.46 1.36 2j43A1 LYS 156 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.56 2j43A1 LYS 156 HD3 -0.25 0.05 -0.12 -0.04 1.68 1.32 2j43A1 LYS 156 HE2 0.21 -0.08 -0.01 -0.04 2.99 3.06 2j43A1 LYS 156 HE3 -0.10 0.06 -0.02 -0.04 2.99 2.89 2j43A1 GLY 157 H 0.05 0.65 0.18 -0.55 8.43 8.76 2j43A1 GLY 157 HA2 -0.10 0.20 0.85 -0.51 4.01 4.45 2j43A1 GLY 157 HA3 0.04 -0.03 0.20 -0.51 4.01 3.71 2j43A1 HIS 158 H -0.41 0.14 0.10 -0.55 8.41 7.70 2j43A1 HIS 158 HA -0.19 0.15 0.44 -0.75 4.63 4.27 2j43A1 HIS 158 HB2 -1.32 -0.01 0.03 -0.04 3.26 1.92 2j43A1 HIS 158 HB3 -0.64 0.07 0.08 -0.04 3.20 2.66 2j43A1 HIS 158 HD2 -0.21 -0.01 0.00 -0.04 6.97 6.71 2j43A1 HIS 158 HE1 -0.04 0.01 -0.03 -0.04 7.75 7.64 2j43A1 TYR 159 H 0.02 0.08 -0.41 -0.55 8.29 7.43 2j43A1 TYR 159 HA 0.09 0.23 0.77 -0.75 4.56 4.89 2j43A1 TYR 159 HB2 0.15 -0.01 -0.04 -0.04 3.06 3.12 2j43A1 TYR 159 HB3 0.17 0.03 0.07 -0.04 2.98 3.21 2j43A1 TYR 159 HD2 -0.03 0.06 -0.11 -0.04 7.15 7.04 2j43A1 TYR 159 HE2 -0.07 0.02 -0.05 -0.04 6.85 6.71 2j43A1 GLY 160 H 0.18 0.23 -0.23 -0.55 8.43 8.07 2j43A1 GLY 160 HA2 0.10 0.00 0.28 -0.51 4.01 3.89 2j43A1 GLY 160 HA3 0.14 0.23 0.65 -0.51 4.01 4.51 2j43A1 ALA 161 H -0.63 0.36 0.34 -0.55 8.40 7.93 2j43A1 ALA 161 HA -0.28 0.20 0.80 -0.75 4.34 4.30 2j43A1 ALA 161 HB3 -0.63 -0.01 0.14 -0.04 1.41 0.87 2j43A1 TYR 162 H -0.33 0.58 0.25 -0.55 8.29 8.23 2j43A1 TYR 162 HA -0.10 0.27 0.66 -0.75 4.56 4.63 2j43A1 TYR 162 HB2 -0.16 0.01 -0.12 -0.04 3.06 2.74 2j43A1 TYR 162 HB3 -0.11 0.04 -0.35 -0.04 2.98 2.52 2j43A1 TYR 162 HD2 -0.14 -0.00 -0.46 -0.04 7.15 6.50 2j43A1 TYR 162 HE2 -0.22 0.06 -0.35 -0.04 6.85 6.30 2j43A1 VAL 163 H 0.01 0.54 0.27 -0.55 8.24 8.51 2j43A1 VAL 163 HA -0.06 0.09 0.57 -0.75 4.13 3.97 2j43A1 VAL 163 HB -0.04 0.14 -0.03 -0.04 2.12 2.15 2j43A1 VAL 163 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.77 2j43A1 VAL 163 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 2j43A1 ASP 164 H -0.04 0.18 0.12 -0.55 8.40 8.11 2j43A1 ASP 164 HA -0.04 0.16 0.83 -0.75 4.63 4.84 2j43A1 ASP 164 HB2 -0.05 -0.01 0.12 -0.04 2.71 2.73 2j43A1 ASP 164 HB3 0.00 0.03 -0.09 -0.04 2.70 2.61 2j43A1 VAL 165 H -0.01 0.68 0.23 -0.55 8.24 8.59 2j43A1 VAL 165 HA -0.02 0.21 0.86 -0.75 4.13 4.43 2j43A1 VAL 165 HB -0.09 -0.01 0.14 -0.04 2.12 2.12 2j43A1 VAL 165 HG13 -0.08 0.02 -0.18 -0.04 0.97 0.69 2j43A1 VAL 165 HG23 -0.12 0.01 -0.17 -0.04 0.95 0.64 2j43A1 PRO 166 HA -0.72 0.22 0.66 -0.51 4.44 4.09 2j43A1 PRO 166 HB2 -0.23 -0.07 0.02 -0.04 2.28 1.96 2j43A1 PRO 166 HB3 -0.55 0.08 0.11 -0.04 2.02 1.62 2j43A1 PRO 166 HG2 -0.09 0.01 0.10 -0.04 2.03 2.00 2j43A1 PRO 166 HG3 -0.06 0.06 0.07 -0.04 2.03 2.06 2j43A1 PRO 166 HD2 -0.07 0.04 0.24 -0.04 3.68 3.85 2j43A1 PRO 166 HD3 0.02 0.31 0.28 -0.04 3.65 4.22 2j43A1 LEU 167 H -0.28 0.68 0.34 -0.55 8.37 8.58 2j43A1 LEU 167 HA -0.09 0.03 0.80 -0.75 4.35 4.34 2j43A1 LEU 167 HB2 -0.07 -0.01 -0.02 -0.04 1.64 1.50 2j43A1 LEU 167 HB3 -0.04 0.04 0.08 -0.04 1.64 1.68 2j43A1 LEU 167 HG -0.07 0.02 -0.29 -0.04 1.64 1.26 2j43A1 LEU 167 HD13 0.01 -0.01 -0.23 -0.04 0.93 0.66 2j43A1 LEU 167 HD23 -0.03 -0.01 -0.20 -0.04 0.89 0.61 2j43A1 LYS 168 H -0.05 0.52 0.06 -0.55 8.42 8.40 2j43A1 LYS 168 HA -0.05 0.05 0.55 -0.75 4.32 4.11 2j43A1 LYS 168 HB2 -0.03 0.00 -0.13 -0.04 1.87 1.67 2j43A1 LYS 168 HB3 -0.02 0.00 -0.10 -0.04 1.79 1.63 2j43A1 LYS 168 HG2 -0.03 -0.06 0.02 -0.04 1.46 1.35 2j43A1 LYS 168 HG3 -0.04 0.07 -0.27 -0.04 1.46 1.18 2j43A1 LYS 168 HD2 -0.01 0.00 -0.08 -0.04 1.69 1.56 2j43A1 LYS 168 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.56 2j43A1 LYS 168 HE2 -0.01 -0.09 0.01 -0.04 2.99 2.86 2j43A1 LYS 168 HE3 -0.02 0.19 0.03 -0.04 2.99 3.16 2j43A1 GLU 169 H -0.03 0.14 0.12 -0.55 8.60 8.28 2j43A1 GLU 169 HA -0.02 0.04 0.51 -0.75 4.29 4.07 2j43A1 GLU 169 HB2 -0.02 0.03 0.13 -0.04 2.09 2.20 2j43A1 GLU 169 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.05 2j43A1 GLU 169 HG2 -0.01 -0.03 -0.00 -0.04 2.34 2.26 2j43A1 GLU 169 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 2j43A1 GLY 170 H -0.01 0.12 0.16 -0.55 8.43 8.15 2j43A1 GLY 170 HA2 -0.00 0.02 0.28 -0.51 4.01 3.80 2j43A1 GLY 170 HA3 -0.00 0.05 0.34 -0.51 4.01 3.89 2j43A1 ALA 171 H -0.01 0.23 -0.15 -0.55 8.40 7.93 2j43A1 ALA 171 HA -0.01 -0.02 0.35 -0.75 4.34 3.91 2j43A1 ALA 171 HB3 -0.01 0.00 0.05 -0.04 1.41 1.41 2j43A1 ASN 172 H -0.00 0.02 0.26 -0.55 8.53 8.26 2j43A1 ASN 172 HA -0.01 0.21 0.99 -0.75 4.76 5.20 2j43A1 ASN 172 HB2 -0.01 -0.05 0.12 -0.04 2.88 2.90 2j43A1 ASN 172 HB3 -0.02 -0.01 0.05 -0.04 2.79 2.77 2j43A1 ASN 172 HD21 -0.00 0.02 0.00 -0.04 7.03 7.01 2j43A1 ASN 172 HD22 -0.00 -0.06 0.04 -0.04 7.74 7.68 2j43A1 GLU 173 H -0.00 0.09 0.24 -0.55 8.60 8.38 2j43A1 GLU 173 HA -0.02 0.33 0.97 -0.75 4.29 4.83 2j43A1 GLU 173 HB2 -0.02 0.02 -0.18 -0.04 2.09 1.88 2j43A1 GLU 173 HB3 -0.00 -0.07 0.07 -0.04 1.99 1.95 2j43A1 GLU 173 HG2 -0.01 -0.00 -0.11 -0.04 2.34 2.17 2j43A1 GLU 173 HG3 -0.02 0.04 -0.09 -0.04 2.34 2.23 2j43A1 ILE 174 H 0.06 0.67 0.37 -0.55 8.25 8.80 2j43A1 ILE 174 HA -0.05 0.00 0.88 -0.75 4.18 4.26 2j43A1 ILE 174 HB 0.04 0.00 -0.10 -0.04 1.89 1.79 2j43A1 ILE 174 HG12 0.10 0.00 -0.23 -0.04 1.49 1.32 2j43A1 ILE 174 HG13 -0.03 0.05 0.05 -0.04 1.21 1.24 2j43A1 ILE 174 HG23 0.23 0.02 -0.11 -0.04 0.93 1.03 2j43A1 ILE 174 HD13 -0.04 -0.01 -0.16 -0.04 0.88 0.63 2j43A1 GLY 175 H -0.36 0.67 0.25 -0.55 8.43 8.44 2j43A1 GLY 175 HA2 -0.26 0.41 0.96 -0.51 4.01 4.61 2j43A1 GLY 175 HA3 -1.19 -0.03 0.29 -0.51 4.01 2.57 2j43A1 PHE 176 H -0.23 0.66 0.31 -0.55 8.34 8.52 2j43A1 PHE 176 HA 0.28 0.20 0.53 -0.75 4.62 4.87 2j43A1 PHE 176 HB2 0.12 0.06 0.13 -0.04 3.15 3.42 2j43A1 PHE 176 HB3 -0.00 0.02 -0.08 -0.04 3.06 2.95 2j43A1 PHE 176 HD2 0.04 -0.04 -0.42 -0.04 7.28 6.82 2j43A1 PHE 176 HE2 -0.24 0.00 -0.26 -0.04 7.38 6.84 2j43A1 PHE 176 HZ -0.27 0.01 -0.22 -0.04 7.32 6.79 2j43A1 LEU 177 H 0.57 0.52 0.33 -0.55 8.37 9.24 2j43A1 LEU 177 HA 0.39 0.14 0.70 -0.75 4.35 4.83 2j43A1 LEU 177 HB2 0.39 -0.02 -0.25 -0.04 1.64 1.72 2j43A1 LEU 177 HB3 0.40 -0.08 -0.06 -0.04 1.64 1.86 2j43A1 LEU 177 HG 0.18 0.08 -0.05 -0.04 1.64 1.80 2j43A1 LEU 177 HD13 -0.01 0.04 -0.08 -0.04 0.93 0.83 2j43A1 LEU 177 HD23 0.18 -0.00 -0.12 -0.04 0.89 0.91 2j43A1 ILE 178 H 0.33 0.21 0.14 -0.55 8.25 8.38 2j43A1 ILE 178 HA 0.08 0.21 1.00 -0.75 4.18 4.71 2j43A1 ILE 178 HB -0.04 -0.02 0.11 -0.04 1.89 1.90 2j43A1 ILE 178 HG12 0.29 -0.04 -0.06 -0.04 1.49 1.64 2j43A1 ILE 178 HG13 -0.30 0.04 -0.11 -0.04 1.21 0.80 2j43A1 ILE 178 HG23 -0.58 0.02 -0.11 -0.04 0.93 0.21 2j43A1 ILE 178 HD13 0.05 0.01 -0.23 -0.04 0.88 0.67 2j43A1 LEU 179 H -0.01 0.77 0.43 -0.55 8.37 9.01 2j43A1 LEU 179 HA -0.05 0.31 1.00 -0.75 4.35 4.85 2j43A1 LEU 179 HB2 -0.13 -0.08 0.01 -0.04 1.64 1.39 2j43A1 LEU 179 HB3 -0.28 0.06 -0.05 -0.04 1.64 1.32 2j43A1 LEU 179 HG 0.02 -0.03 -0.17 -0.04 1.64 1.42 2j43A1 LEU 179 HD13 -0.72 -0.01 -0.14 -0.04 0.93 0.02 2j43A1 LEU 179 HD23 -0.05 0.01 -0.38 -0.04 0.89 0.43 2j43A1 ASP 180 H -0.06 0.83 0.30 -0.55 8.40 8.92 2j43A1 ASP 180 HA -0.04 0.16 0.95 -0.75 4.63 4.95 2j43A1 ASP 180 HB2 -0.01 0.02 0.02 -0.04 2.71 2.70 2j43A1 ASP 180 HB3 -0.02 0.15 0.20 -0.04 2.70 2.99 2j43A1 LYS 181 H -0.06 0.69 0.19 -0.55 8.42 8.68 2j43A1 LYS 181 HA -0.13 0.07 0.38 -0.75 4.32 3.89 2j43A1 LYS 181 HB2 -0.06 0.05 0.08 -0.04 1.87 1.91 2j43A1 LYS 181 HB3 -0.08 -0.03 0.09 -0.04 1.79 1.72 2j43A1 LYS 181 HG2 -0.17 0.02 -0.07 -0.04 1.46 1.20 2j43A1 LYS 181 HG3 -0.09 0.06 -0.07 -0.04 1.46 1.32 2j43A1 LYS 181 HD2 -0.08 -0.04 -0.14 -0.04 1.69 1.39 2j43A1 LYS 181 HD3 -0.07 -0.05 -0.10 -0.04 1.68 1.42 2j43A1 LYS 181 HE2 -0.04 0.01 -0.22 -0.04 2.99 2.71 2j43A1 LYS 181 HE3 -0.04 -0.00 -0.05 -0.04 2.99 2.85 2j43A1 SER 182 H -0.04 0.07 -0.38 -0.55 8.46 7.56 2j43A1 SER 182 HA -0.03 0.09 0.55 -0.75 4.49 4.34 2j43A1 SER 182 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.93 2j43A1 SER 182 HB3 -0.02 -0.01 0.01 -0.04 3.93 3.87 2j43A1 LYS 183 H -0.04 0.33 -0.34 -0.55 8.42 7.82 2j43A1 LYS 183 HA -0.01 0.11 0.55 -0.75 4.32 4.22 2j43A1 LYS 183 HB2 -0.02 0.11 -0.31 -0.04 1.87 1.62 2j43A1 LYS 183 HB3 -0.00 -0.13 -0.11 -0.04 1.79 1.50 2j43A1 LYS 183 HG2 -0.01 -0.11 -0.09 -0.04 1.46 1.20 2j43A1 LYS 183 HG3 0.00 0.23 -0.08 -0.04 1.46 1.57 2j43A1 LYS 183 HD2 -0.00 -0.03 -0.07 -0.04 1.69 1.54 2j43A1 LYS 183 HD3 -0.01 -0.04 -0.28 -0.04 1.68 1.31 2j43A1 LYS 183 HE2 0.01 0.06 -0.03 -0.04 2.99 2.98 2j43A1 LYS 183 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.87 2j43A1 THR 184 H 0.00 0.14 0.09 -0.55 8.28 7.96 2j43A1 THR 184 HA 0.01 0.24 0.68 -0.75 4.39 4.56 2j43A1 THR 184 HB 0.01 -0.06 0.09 -0.04 4.32 4.33 2j43A1 THR 184 HG23 -0.00 0.04 -0.18 -0.04 1.22 1.04 2j43A1 GLY 185 H 0.05 0.17 0.09 -0.55 8.43 8.19 2j43A1 GLY 185 HA2 0.05 0.08 0.32 -0.51 4.01 3.94 2j43A1 GLY 185 HA3 0.02 0.01 0.42 -0.51 4.01 3.95 2j43A1 ASP 186 H 0.02 0.15 0.21 -0.55 8.40 8.22 2j43A1 ASP 186 HA 0.04 0.07 0.20 -0.75 4.63 4.18 2j43A1 ASP 186 HB2 0.01 -0.00 0.15 -0.04 2.71 2.82 2j43A1 ASP 186 HB3 0.01 0.07 0.05 -0.04 2.70 2.79 2j43A1 ALA 187 H 0.02 0.14 -0.15 -0.55 8.40 7.87 2j43A1 ALA 187 HA 0.02 0.17 0.33 -0.75 4.34 4.10 2j43A1 ALA 187 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 2j43A1 ILE 188 H 0.05 0.36 -0.68 -0.55 8.25 7.43 2j43A1 ILE 188 HA -0.03 0.18 0.46 -0.75 4.18 4.04 2j43A1 ILE 188 HB 0.12 0.09 -0.08 -0.04 1.89 1.98 2j43A1 ILE 188 HG12 -0.07 0.17 -0.22 -0.04 1.49 1.33 2j43A1 ILE 188 HG13 0.01 -0.15 -0.57 -0.04 1.21 0.46 2j43A1 ILE 188 HG23 -0.34 -0.03 -0.22 -0.04 0.93 0.31 2j43A1 ILE 188 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 2j43A1 LYS 189 H 0.09 0.37 -0.21 -0.55 8.42 8.12 2j43A1 LYS 189 HA 0.07 0.03 0.64 -0.75 4.32 4.31 2j43A1 LYS 189 HB2 0.06 0.07 0.01 -0.04 1.87 1.97 2j43A1 LYS 189 HB3 0.07 0.18 -0.13 -0.04 1.79 1.87 2j43A1 LYS 189 HG2 0.28 -0.05 -0.09 -0.04 1.46 1.57 2j43A1 LYS 189 HG3 0.23 -0.05 -0.02 -0.04 1.46 1.57 2j43A1 LYS 189 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.64 2j43A1 LYS 189 HD3 0.03 0.07 -0.03 -0.04 1.68 1.71 2j43A1 LYS 189 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2j43A1 LYS 189 HE3 -0.11 -0.05 -0.06 -0.04 2.99 2.73 2j43A1 VAL 190 H 0.04 0.54 0.32 -0.55 8.24 8.59 2j43A1 VAL 190 HA 0.04 0.03 0.28 -0.75 4.13 3.73 2j43A1 VAL 190 HB 0.05 0.01 0.11 -0.04 2.12 2.25 2j43A1 VAL 190 HG13 0.13 -0.02 -0.10 -0.04 0.97 0.94 2j43A1 VAL 190 HG23 -0.01 -0.02 -0.17 -0.04 0.95 0.71 2j43A1 GLN 191 H 0.06 0.16 0.01 -0.55 8.47 8.15 2j43A1 GLN 191 HA 0.03 0.16 0.16 -0.75 4.36 3.95 2j43A1 GLN 191 HB2 0.01 -0.02 0.16 -0.04 2.15 2.25 2j43A1 GLN 191 HB3 0.06 0.06 0.18 -0.04 2.02 2.28 2j43A1 GLN 191 HG2 0.09 0.09 -0.39 -0.04 2.40 2.14 2j43A1 GLN 191 HG3 0.09 -0.08 -0.10 -0.04 2.39 2.27 2j43A1 GLN 191 HE21 -0.58 0.75 0.03 -0.04 6.97 7.13 2j43A1 GLN 191 HE22 -0.32 -0.14 -0.05 -0.04 7.69 7.15 2j43A1 PRO 192 HA -0.01 0.13 0.32 -0.51 4.44 4.37 2j43A1 PRO 192 HB2 -0.03 -0.01 -0.00 -0.04 2.28 2.20 2j43A1 PRO 192 HB3 -0.01 0.02 0.04 -0.04 2.02 2.04 2j43A1 PRO 192 HG2 -0.02 0.02 0.03 -0.04 2.03 2.02 2j43A1 PRO 192 HG3 -0.01 0.03 0.04 -0.04 2.03 2.06 2j43A1 PRO 192 HD2 -0.02 0.11 0.17 -0.04 3.68 3.90 2j43A1 PRO 192 HD3 0.00 0.17 0.16 -0.04 3.65 3.95 2j43A1 LYS 193 H -0.11 0.14 -0.20 -0.55 8.42 7.69 2j43A1 LYS 193 HA -0.07 0.09 0.80 -0.75 4.32 4.39 2j43A1 LYS 193 HB2 -0.12 -0.02 0.09 -0.04 1.87 1.78 2j43A1 LYS 193 HB3 -0.12 0.13 -0.05 -0.04 1.79 1.71 2j43A1 LYS 193 HG2 -0.04 0.00 0.01 -0.04 1.46 1.39 2j43A1 LYS 193 HG3 -0.05 -0.04 -0.13 -0.04 1.46 1.20 2j43A1 LYS 193 HD2 -0.05 0.02 0.02 -0.04 1.69 1.64 2j43A1 LYS 193 HD3 -0.03 -0.00 0.00 -0.04 1.68 1.61 2j43A1 LYS 193 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 2j43A1 LYS 193 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.88 2j43A1 ASP 194 H -0.04 0.08 0.16 -0.55 8.40 8.06 2j43A1 ASP 194 HA -0.01 0.07 0.42 -0.75 4.63 4.35 2j43A1 ASP 194 HB2 0.07 -0.05 0.10 -0.04 2.71 2.79 2j43A1 ASP 194 HB3 0.22 0.03 -0.09 -0.04 2.70 2.83 2j43A1 TYR 195 H -0.18 0.52 0.39 -0.55 8.29 8.47 2j43A1 TYR 195 HA -0.19 0.17 0.80 -0.75 4.56 4.58 2j43A1 TYR 195 HB2 -1.57 -0.04 0.08 -0.04 3.06 1.49 2j43A1 TYR 195 HB3 -0.89 -0.04 -0.11 -0.04 2.98 1.90 2j43A1 TYR 195 HD2 -0.19 -0.03 -0.16 -0.04 7.15 6.73 2j43A1 TYR 195 HE2 0.08 -0.07 -0.21 -0.04 6.85 6.60 2j43A1 LEU 196 H 0.02 0.26 0.23 -0.55 8.37 8.34 2j43A1 LEU 196 HA -0.02 0.25 1.07 -0.75 4.35 4.90 2j43A1 LEU 196 HB2 0.01 0.04 0.05 -0.04 1.64 1.70 2j43A1 LEU 196 HB3 0.02 -0.03 -0.04 -0.04 1.64 1.54 2j43A1 LEU 196 HG 0.00 -0.03 -0.04 -0.04 1.64 1.53 2j43A1 LEU 196 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.76 2j43A1 LEU 196 HD23 0.03 0.00 -0.06 -0.04 0.89 0.82 2j43A1 PHE 197 H 0.15 0.64 0.32 -0.55 8.34 8.90 2j43A1 PHE 197 HA 0.03 0.14 0.80 -0.75 4.62 4.83 2j43A1 PHE 197 HB2 0.15 0.07 -0.24 -0.04 3.15 3.08 2j43A1 PHE 197 HB3 0.11 -0.03 -0.03 -0.04 3.06 3.07 2j43A1 PHE 197 HD2 0.03 0.06 -0.14 -0.04 7.28 7.19 2j43A1 PHE 197 HE2 0.01 0.11 -0.22 -0.04 7.38 7.24 2j43A1 PHE 197 HZ -0.02 0.11 -0.07 -0.04 7.32 7.30 2j43A1 LYS 198 H -0.57 0.17 0.12 -0.55 8.42 7.58 2j43A1 LYS 198 HA -0.18 0.28 1.08 -0.75 4.32 4.74 2j43A1 LYS 198 HB2 -0.10 0.09 0.26 -0.04 1.87 2.08 2j43A1 LYS 198 HB3 -0.08 -0.06 -0.06 -0.04 1.79 1.55 2j43A1 LYS 198 HG2 -0.09 -0.02 -0.05 -0.04 1.46 1.25 2j43A1 LYS 198 HG3 -0.18 0.01 -0.07 -0.04 1.46 1.19 2j43A1 LYS 198 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.60 2j43A1 LYS 198 HD3 -0.06 0.02 0.05 -0.04 1.68 1.65 2j43A1 LYS 198 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.89 2j43A1 LYS 198 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 2j43A1 GLU 199 H -1.63 0.11 -0.02 -0.55 8.60 6.51 2j43A1 GLU 199 HA -0.16 0.23 0.95 -0.75 4.29 4.56 2j43A1 GLU 199 HB2 -0.07 0.05 0.19 -0.04 2.09 2.22 2j43A1 GLU 199 HB3 0.05 0.01 0.20 -0.04 1.99 2.21 2j43A1 GLU 199 HG2 -0.18 0.07 -0.06 -0.04 2.34 2.13 2j43A1 GLU 199 HG3 -0.56 -0.11 0.02 -0.04 2.34 1.65 2j43A1 LEU 200 H -0.08 0.29 -0.33 -0.55 8.37 7.70 2j43A1 LEU 200 HA 0.25 0.21 0.26 -0.75 4.35 4.31 2j43A1 LEU 200 HB2 0.03 0.09 -0.08 -0.04 1.64 1.64 2j43A1 LEU 200 HB3 0.08 0.03 -0.01 -0.04 1.64 1.71 2j43A1 LEU 200 HG 0.03 -0.05 -0.23 -0.04 1.64 1.35 2j43A1 LEU 200 HD13 0.03 0.01 -0.44 -0.04 0.93 0.49 2j43A1 LEU 200 HD23 0.25 0.00 -0.20 -0.04 0.89 0.90 2j43A1 ASP 201 H 0.03 0.04 -0.33 -0.55 8.40 7.59 2j43A1 ASP 201 HA 0.04 0.15 0.59 -0.75 4.63 4.65 2j43A1 ASP 201 HB2 0.01 -0.03 0.06 -0.04 2.71 2.71 2j43A1 ASP 201 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 2j43A1 ASN 202 H 0.08 0.12 -0.09 -0.55 8.53 8.09 2j43A1 ASN 202 HA -0.06 0.16 0.72 -0.75 4.76 4.83 2j43A1 ASN 202 HB2 0.12 0.04 0.10 -0.04 2.88 3.09 2j43A1 ASN 202 HB3 -0.31 0.01 0.13 -0.04 2.79 2.59 2j43A1 ASN 202 HD21 0.03 -0.01 0.03 -0.04 7.03 7.04 2j43A1 ASN 202 HD22 0.11 0.01 0.06 -0.04 7.74 7.87 2j43A1 HIS 203 H 0.19 0.25 -0.40 -0.55 8.41 7.90 2j43A1 HIS 203 HA 0.28 0.11 0.99 -0.75 4.63 5.25 2j43A1 HIS 203 HB2 0.44 0.08 0.02 -0.04 3.26 3.76 2j43A1 HIS 203 HB3 0.25 0.10 -0.08 -0.04 3.20 3.43 2j43A1 HIS 203 HD2 0.22 -0.06 -0.00 -0.04 6.97 7.09 2j43A1 HIS 203 HE1 0.19 -0.01 0.10 -0.04 7.75 8.00 2j43A1 THR 204 H 0.31 0.09 0.20 -0.55 8.28 8.33 2j43A1 THR 204 HA 0.06 0.29 0.96 -0.75 4.39 4.95 2j43A1 THR 204 HB -0.01 0.02 0.13 -0.04 4.32 4.42 2j43A1 THR 204 HG23 0.05 0.08 -0.12 -0.04 1.22 1.18 2j43A1 GLN 205 H -0.15 0.09 0.12 -0.55 8.47 7.98 2j43A1 GLN 205 HA -0.48 0.23 0.47 -0.75 4.36 3.83 2j43A1 GLN 205 HB2 -1.69 -0.04 -0.05 -0.04 2.15 0.34 2j43A1 GLN 205 HB3 -1.10 0.09 -0.02 -0.04 2.02 0.95 2j43A1 GLN 205 HG2 -0.43 0.07 -0.06 -0.04 2.40 1.94 2j43A1 GLN 205 HG3 -0.47 -0.08 -0.29 -0.04 2.39 1.51 2j43A1 GLN 205 HE21 -0.15 -0.11 -0.06 -0.04 6.97 6.60 2j43A1 GLN 205 HE22 -0.14 0.44 -0.07 -0.04 7.69 7.88 2j43A1 VAL 206 H -0.67 0.69 0.26 -0.55 8.24 7.96 2j43A1 VAL 206 HA -0.39 0.22 0.61 -0.75 4.13 3.82 2j43A1 VAL 206 HB -0.39 0.01 0.06 -0.04 2.12 1.76 2j43A1 VAL 206 HG13 -1.25 -0.02 -0.27 -0.04 0.97 -0.61 2j43A1 VAL 206 HG23 -0.43 -0.00 -0.18 -0.04 0.95 0.29 2j43A1 PHE 207 H 0.03 0.51 0.23 -0.55 8.34 8.56 2j43A1 PHE 207 HA -0.04 0.25 1.00 -0.75 4.62 5.07 2j43A1 PHE 207 HB2 -0.11 -0.06 -0.04 -0.04 3.15 2.90 2j43A1 PHE 207 HB3 -0.14 0.07 -0.09 -0.04 3.06 2.87 2j43A1 PHE 207 HD2 -0.29 0.09 -0.31 -0.04 7.28 6.73 2j43A1 PHE 207 HE2 -0.83 0.07 -0.33 -0.04 7.38 6.25 2j43A1 PHE 207 HZ -0.87 -0.02 -0.20 -0.04 7.32 6.18 2j43A1 VAL 208 H 0.18 0.79 0.39 -0.55 8.24 9.04 2j43A1 VAL 208 HA 0.34 0.19 0.76 -0.75 4.13 4.67 2j43A1 VAL 208 HB 0.05 0.07 0.08 -0.04 2.12 2.28 2j43A1 VAL 208 HG13 -0.39 0.03 -0.10 -0.04 0.97 0.47 2j43A1 VAL 208 HG23 0.21 -0.02 -0.07 -0.04 0.95 1.02 2j43A1 LYS 209 H 0.22 0.33 0.20 -0.55 8.42 8.62 2j43A1 LYS 209 HA -0.26 0.21 0.90 -0.75 4.32 4.42 2j43A1 LYS 209 HB2 -0.21 -0.02 0.05 -0.04 1.87 1.65 2j43A1 LYS 209 HB3 -0.35 0.06 -0.11 -0.04 1.79 1.34 2j43A1 LYS 209 HG2 -0.22 0.00 -0.05 -0.04 1.46 1.15 2j43A1 LYS 209 HG3 -0.10 -0.09 -0.05 -0.04 1.46 1.18 2j43A1 LYS 209 HD2 -0.46 -0.03 -0.08 -0.04 1.69 1.08 2j43A1 LYS 209 HD3 -1.82 0.05 -0.11 -0.04 1.68 -0.24 2j43A1 LYS 209 HE2 -0.48 0.06 -0.05 -0.04 2.99 2.47 2j43A1 LYS 209 HE3 -0.53 0.01 -0.04 -0.04 2.99 2.39 2j43A1 ASP 210 H -0.24 0.56 0.39 -0.55 8.40 8.56 2j43A1 ASP 210 HA 0.11 -0.03 0.43 -0.75 4.63 4.39 2j43A1 ASP 210 HB2 0.03 0.06 -0.14 -0.04 2.71 2.62 2j43A1 ASP 210 HB3 0.04 -0.00 0.18 -0.04 2.70 2.88 2j43A1 THR 211 H 0.10 0.07 0.18 -0.55 8.28 8.08 2j43A1 THR 211 HA 0.18 0.24 0.83 -0.75 4.39 4.89 2j43A1 THR 211 HB 0.07 0.01 0.24 -0.04 4.32 4.61 2j43A1 THR 211 HG23 0.09 0.01 -0.07 -0.04 1.22 1.21 2j43A1 ASP 212 H 0.17 0.44 0.07 -0.55 8.40 8.53 2j43A1 ASP 212 HA 0.12 0.08 0.60 -0.75 4.63 4.68 2j43A1 ASP 212 HB2 0.11 -0.08 0.12 -0.04 2.71 2.83 2j43A1 ASP 212 HB3 0.22 0.11 0.25 -0.04 2.70 3.23 2j43A1 PRO 213 HA -0.06 0.15 0.40 -0.51 4.44 4.42 2j43A1 PRO 213 HB2 -0.05 0.01 0.05 -0.04 2.28 2.24 2j43A1 PRO 213 HB3 -0.06 -0.00 0.11 -0.04 2.02 2.03 2j43A1 PRO 213 HG2 0.03 0.00 -0.01 -0.04 2.03 2.02 2j43A1 PRO 213 HG3 0.01 0.01 0.08 -0.04 2.03 2.09 2j43A1 PRO 213 HD2 0.09 0.02 0.26 -0.04 3.68 4.00 2j43A1 PRO 213 HD3 0.05 0.26 0.32 -0.04 3.65 4.25 2j43A1 LYS 214 H 0.14 0.03 -0.32 -0.55 8.42 7.71 2j43A1 LYS 214 HA 0.00 0.11 0.73 -0.75 4.32 4.40 2j43A1 LYS 214 HB2 -0.28 -0.02 -0.00 -0.04 1.87 1.52 2j43A1 LYS 214 HB3 -0.62 0.06 -0.16 -0.04 1.79 1.02 2j43A1 LYS 214 HG2 -0.06 0.03 -0.01 -0.04 1.46 1.37 2j43A1 LYS 214 HG3 0.01 -0.05 -0.04 -0.04 1.46 1.33 2j43A1 LYS 214 HD2 0.10 -0.00 -0.02 -0.04 1.69 1.73 2j43A1 LYS 214 HD3 -0.13 -0.00 -0.07 -0.04 1.68 1.44 2j43A1 LYS 214 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2j43A1 LYS 214 HE3 0.03 -0.00 -0.01 -0.04 2.99 2.97 2j43A1 VAL 215 H 0.02 0.15 0.21 -0.55 8.24 8.06 2j43A1 VAL 215 HA 0.02 0.19 0.80 -0.75 4.13 4.39 2j43A1 VAL 215 HB 0.15 -0.02 0.12 -0.04 2.12 2.32 2j43A1 VAL 215 HG13 -0.02 0.00 -0.19 -0.04 0.97 0.72 2j43A1 VAL 215 HG23 0.10 0.01 -0.07 -0.04 0.95 0.95 2j43A1 TYR 216 H 0.24 0.65 0.32 -0.55 8.29 8.94 2j43A1 TYR 216 HA 0.10 0.10 0.75 -0.75 4.56 4.75 2j43A1 TYR 216 HB2 0.16 0.15 0.15 -0.04 3.06 3.48 2j43A1 TYR 216 HB3 0.05 -0.10 0.08 -0.04 2.98 2.97 2j43A1 TYR 216 HD2 0.21 0.13 -0.26 -0.04 7.15 7.18 2j43A1 TYR 216 HE2 0.13 -0.01 -0.15 -0.04 6.85 6.78 2j43A1 ASN 217 H 0.15 0.20 0.18 -0.55 8.53 8.51 2j43A1 ASN 217 HA -0.05 0.22 0.82 -0.75 4.76 4.99 2j43A1 ASN 217 HB2 -0.93 0.04 0.20 -0.04 2.88 2.15 2j43A1 ASN 217 HB3 -0.03 -0.03 0.07 -0.04 2.79 2.75 2j43A1 ASN 217 HD21 0.13 0.03 0.05 -0.04 7.03 7.20 2j43A1 ASN 217 HD22 0.07 -0.03 0.06 -0.04 7.74 7.80 2j43A1 ASN 218 H 0.04 0.14 -0.21 -0.55 8.53 7.95 2j43A1 ASN 218 HA -0.27 0.22 0.60 -0.75 4.76 4.56 2j43A1 ASN 218 HB2 -0.00 0.07 0.07 -0.04 2.88 2.97 2j43A1 ASN 218 HB3 0.08 0.12 -0.18 -0.04 2.79 2.77 2j43A1 ASN 218 HD21 0.12 0.42 0.16 -0.04 7.03 7.68 2j43A1 ASN 218 HD22 0.10 -0.04 -0.06 -0.04 7.74 7.70 2j43A1 PRO 219 HA -1.57 0.12 0.37 -0.51 4.44 2.86 2j43A1 PRO 219 HB2 -0.86 0.08 0.05 -0.04 2.28 1.50 2j43A1 PRO 219 HB3 -1.87 -0.00 0.02 -0.04 2.02 0.13 2j43A1 PRO 219 HG2 -1.09 0.08 -0.00 -0.04 2.03 0.97 2j43A1 PRO 219 HG3 -0.73 0.12 0.07 -0.04 2.03 1.45 2j43A1 PRO 219 HD2 -0.36 0.11 0.16 -0.04 3.68 3.55 2j43A1 PRO 219 HD3 -0.83 0.12 0.04 -0.04 3.65 2.93 2j43A1 TYR 220 H -0.48 0.02 -0.49 -0.55 8.29 6.80 2j43A1 TYR 220 HA -0.23 0.22 0.63 -0.75 4.56 4.42 2j43A1 TYR 220 HB2 -0.14 -0.06 -0.09 -0.04 3.06 2.73 2j43A1 TYR 220 HB3 -0.10 0.02 0.00 -0.04 2.98 2.87 2j43A1 TYR 220 HD2 -0.11 -0.04 -0.04 -0.04 7.15 6.93 2j43A1 TYR 220 HE2 -0.02 0.12 -0.06 -0.04 6.85 6.85 2j43A1 TYR 221 H -0.70 0.29 -0.27 -0.55 8.29 7.06 2j43A1 TYR 221 HA -0.87 0.01 0.20 -0.75 4.56 3.15 2j43A1 TYR 221 HB2 -0.35 0.13 0.01 -0.04 3.06 2.81 2j43A1 TYR 221 HB3 -1.10 -0.05 0.07 -0.04 2.98 1.86 2j43A1 TYR 221 HD2 -0.36 0.03 -0.23 -0.04 7.15 6.54 2j43A1 TYR 221 HE2 -0.07 -0.01 -0.23 -0.04 6.85 6.50 2j43A1 ILE 222 H 0.00 -0.00 -0.24 -0.55 8.25 7.47 2j43A1 ILE 222 HA 0.12 0.17 0.81 -0.75 4.18 4.51 2j43A1 ILE 222 HB 0.07 -0.08 0.02 -0.04 1.89 1.86 2j43A1 ILE 222 HG12 0.07 -0.13 -0.40 -0.04 1.49 0.99 2j43A1 ILE 222 HG13 0.02 0.06 -0.20 -0.04 1.21 1.05 2j43A1 ILE 222 HG23 0.06 0.06 -0.08 -0.04 0.93 0.93 2j43A1 ILE 222 HD13 0.04 0.03 -0.10 -0.04 0.88 0.81 2j43A1 ASP 223 H 0.19 0.16 0.02 -0.55 8.40 8.23 2j43A1 ASP 223 HA 0.25 0.09 -0.09 -0.75 4.63 4.13 2j43A1 ASP 223 HB2 0.21 0.04 0.02 -0.04 2.71 2.94 2j43A1 ASP 223 HB3 0.12 0.01 0.09 -0.04 2.70 2.88