============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TRP 18 1.040 116.316 72.600 52.699 -99.200 -91.000 TRP6 18 1.020 114.884 73.816 54.130 -99.200 -91.000 PHE 34 1.000 97.979 58.893 38.466 -99.200 -91.000 HIS 48 0.900 112.108 58.717 44.585 -99.200 -91.000 TYR 51 0.840 110.168 48.936 53.213 -99.200 -91.000 PHE 58 1.000 111.406 45.642 45.560 -99.200 -91.000 HIS 61 0.900 119.933 53.896 43.685 -99.200 -91.000 HIS 69 0.900 102.043 49.131 41.790 -99.200 -91.000 HIS 83 0.900 127.448 56.487 36.074 -99.200 -91.000 PHE 87 1.000 118.739 52.281 32.811 -99.200 -91.000 PHE 88 1.000 122.176 49.155 30.378 -99.200 -91.000 HIS 112 0.900 121.666 67.121 27.924 -99.200 -91.000 PHE 115 1.000 129.448 60.347 28.651 -99.200 -91.000 HIS 118 0.900 129.655 64.626 32.908 -99.200 -91.000 PHE 133 1.000 137.978 67.143 54.366 -99.200 -91.000 TYR 145 0.840 120.917 68.431 35.597 -99.200 -91.000 HIS 161 0.900 122.810 58.625 14.678 -99.200 -91.000 PHE 165 1.000 129.375 58.069 22.856 -99.200 -91.000 PHE 173 1.000 136.709 61.142 28.288 -99.200 -91.000 PHE 180 1.000 138.946 70.122 37.782 -99.200 -91.000 PHE 183 1.000 140.295 63.617 32.581 -99.200 -91.000 TYR 185 0.840 141.672 62.596 25.603 -99.200 -91.000 TYR 197 0.840 129.258 55.293 28.234 -99.200 -91.000 PHE 200 1.000 127.677 50.407 29.693 -99.200 -91.000 PHE 207 1.000 115.735 48.965 28.955 -99.200 -91.000 HIS 213 0.900 104.837 61.338 18.997 -99.200 -91.000 PHE 239 1.000 111.699 79.060 41.864 -99.200 -91.000 TYR 242 0.840 123.302 79.863 43.902 -99.200 -91.000 PHE 244 1.000 125.697 76.214 51.689 -99.200 -91.000 TYR 276 0.840 111.073 64.084 61.380 -99.200 -91.000 PHE 285 1.000 117.492 72.018 59.569 -99.200 -91.000 PHE 304 1.000 121.113 57.691 62.113 -99.200 -91.000 TRP 316 1.040 111.041 72.244 66.997 -99.200 -91.000 TRP6 316 1.020 110.020 70.344 67.967 -99.200 -91.000 TYR 324 0.840 110.135 80.336 48.826 -99.200 -91.000 PHE 331 1.000 103.484 71.609 46.749 -99.200 -91.000 TYR 354 0.840 112.149 82.156 58.553 -99.200 -91.000 PHE 365 1.000 112.909 80.294 52.836 -99.200 -91.000 TYR 379 0.840 110.872 77.261 66.680 -99.200 -91.000 TRP 385 1.040 101.066 61.531 69.367 -99.200 -91.000 TRP6 385 1.020 101.516 63.314 67.882 -99.200 -91.000 TYR 395 0.840 92.124 62.939 60.388 -99.200 -91.000 TYR 405 0.840 102.287 68.668 63.949 -99.200 -91.000 HIS 418 0.900 93.107 66.005 49.750 -99.200 -91.000 TYR 419 0.840 97.001 61.554 49.361 -99.200 -91.000 TYR 431 0.840 94.389 56.656 51.309 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dj3B1 ALA 11 HA -0.10 0.01 0.11 -0.75 4.34 3.60 1dj3B1 ALA 11 HB3 -0.05 -0.00 0.06 -0.04 1.41 1.37 1dj3B1 ASP 12 H -0.07 0.21 0.00 -0.55 8.40 8.00 1dj3B1 ASP 12 HA -0.10 0.12 0.66 -0.75 4.63 4.56 1dj3B1 ASP 12 HB2 -0.05 0.05 0.14 -0.04 2.71 2.81 1dj3B1 ASP 12 HB3 -0.04 -0.06 0.17 -0.04 2.70 2.73 1dj3B1 ARG 13 H -0.04 0.57 -0.27 -0.55 8.46 8.16 1dj3B1 ARG 13 HA 0.05 0.07 0.35 -0.75 4.34 4.06 1dj3B1 ARG 13 HB2 0.19 0.10 0.08 -0.04 1.90 2.23 1dj3B1 ARG 13 HB3 0.38 -0.02 -0.12 -0.04 1.80 2.01 1dj3B1 ARG 13 HG2 -0.40 0.09 0.03 -0.04 1.67 1.34 1dj3B1 ARG 13 HG3 -0.01 -0.07 -0.02 -0.04 1.67 1.53 1dj3B1 ARG 13 HD2 -0.15 -0.14 -0.26 -0.04 3.22 2.63 1dj3B1 ARG 13 HD3 -0.22 0.14 -0.10 -0.04 3.22 3.01 1dj3B1 VAL 14 H 0.04 0.13 -0.15 -0.55 8.24 7.71 1dj3B1 VAL 14 HA 0.16 0.09 0.42 -0.75 4.13 4.04 1dj3B1 VAL 14 HB 0.02 0.09 -0.01 -0.04 2.12 2.18 1dj3B1 VAL 14 HG13 0.12 0.01 -0.02 -0.04 0.97 1.04 1dj3B1 VAL 14 HG23 -0.06 -0.00 -0.04 -0.04 0.95 0.81 1dj3B1 SER 15 H -0.01 0.12 -0.39 -0.55 8.46 7.64 1dj3B1 SER 15 HA -0.06 0.26 0.76 -0.75 4.49 4.69 1dj3B1 SER 15 HB2 -0.03 0.01 0.02 -0.04 3.95 3.91 1dj3B1 SER 15 HB3 -0.04 0.02 0.13 -0.04 3.93 4.00 1dj3B1 SER 16 H 0.04 0.18 -0.40 -0.55 8.46 7.73 1dj3B1 SER 16 HA 0.01 0.13 0.70 -0.75 4.49 4.58 1dj3B1 SER 16 HB2 0.08 0.04 0.08 -0.04 3.95 4.11 1dj3B1 SER 16 HB3 0.05 -0.07 0.01 -0.04 3.93 3.89 1dj3B1 LEU 17 H 0.08 0.14 -0.21 -0.55 8.37 7.83 1dj3B1 LEU 17 HA 0.12 -0.09 0.37 -0.75 4.35 3.99 1dj3B1 LEU 17 HB2 0.16 0.15 -0.02 -0.04 1.64 1.89 1dj3B1 LEU 17 HB3 0.34 -0.06 0.00 -0.04 1.64 1.88 1dj3B1 LEU 17 HG 0.19 0.22 0.07 -0.04 1.64 2.08 1dj3B1 LEU 17 HD13 0.31 -0.01 -0.06 -0.04 0.93 1.12 1dj3B1 LEU 17 HD23 0.20 -0.05 -0.07 -0.04 0.89 0.93 1dj3B1 SER 18 H 0.11 -0.10 0.13 -0.55 8.46 8.06 1dj3B1 SER 18 HA 0.04 0.26 0.57 -0.75 4.49 4.60 1dj3B1 SER 18 HB2 0.05 -0.04 0.19 -0.04 3.95 4.11 1dj3B1 SER 18 HB3 0.04 0.10 0.14 -0.04 3.93 4.17 1dj3B1 ASN 19 H 0.04 0.14 0.14 -0.55 8.53 8.30 1dj3B1 ASN 19 HA 0.04 0.09 0.39 -0.75 4.76 4.52 1dj3B1 ASN 19 HB2 0.02 -0.01 0.17 -0.04 2.88 3.02 1dj3B1 ASN 19 HB3 0.04 0.01 0.12 -0.04 2.79 2.91 1dj3B1 ASN 19 HD21 0.01 0.10 0.07 -0.04 7.03 7.17 1dj3B1 ASN 19 HD22 0.02 -0.04 0.04 -0.04 7.74 7.71 1dj3B1 VAL 20 H 0.07 0.05 -0.22 -0.55 8.24 7.59 1dj3B1 VAL 20 HA 0.10 0.34 1.13 -0.75 4.13 4.95 1dj3B1 VAL 20 HB 0.03 0.13 0.22 -0.04 2.12 2.46 1dj3B1 VAL 20 HG13 0.01 -0.02 -0.16 -0.04 0.97 0.76 1dj3B1 VAL 20 HG23 0.03 -0.02 -0.15 -0.04 0.95 0.77 1dj3B1 SER 21 H 0.07 0.49 0.23 -0.55 8.46 8.70 1dj3B1 SER 21 HA 0.03 0.28 0.92 -0.75 4.49 4.97 1dj3B1 SER 21 HB2 -0.05 0.03 0.00 -0.04 3.95 3.89 1dj3B1 SER 21 HB3 0.05 -0.09 0.10 -0.04 3.93 3.95 1dj3B1 GLY 22 H -0.02 0.36 0.26 -0.55 8.43 8.49 1dj3B1 GLY 22 HA2 -0.11 0.03 0.78 -0.51 4.01 4.20 1dj3B1 GLY 22 HA3 -0.04 0.04 0.31 -0.51 4.01 3.82 1dj3B1 VAL 23 H -0.06 0.76 0.35 -0.55 8.24 8.74 1dj3B1 VAL 23 HA -0.04 0.26 1.00 -0.75 4.13 4.60 1dj3B1 VAL 23 HB -0.04 -0.10 0.17 -0.04 2.12 2.11 1dj3B1 VAL 23 HG13 -0.07 -0.01 -0.12 -0.04 0.97 0.74 1dj3B1 VAL 23 HG23 -0.10 0.01 -0.17 -0.04 0.95 0.65 1dj3B1 LEU 24 H -0.02 0.75 0.31 -0.55 8.37 8.87 1dj3B1 LEU 24 HA 0.02 0.12 1.02 -0.75 4.35 4.76 1dj3B1 LEU 24 HB2 0.37 0.00 -0.09 -0.04 1.64 1.89 1dj3B1 LEU 24 HB3 0.12 0.06 -0.00 -0.04 1.64 1.78 1dj3B1 LEU 24 HG 0.10 -0.02 -0.49 -0.04 1.64 1.20 1dj3B1 LEU 24 HD13 0.07 -0.00 -0.17 -0.04 0.93 0.79 1dj3B1 LEU 24 HD23 0.03 0.09 -0.20 -0.04 0.89 0.76 1dj3B1 GLY 25 H -0.00 0.31 0.13 -0.55 8.43 8.32 1dj3B1 GLY 25 HA2 -0.08 0.12 0.69 -0.51 4.01 4.23 1dj3B1 GLY 25 HA3 -0.05 0.00 0.20 -0.51 4.01 3.65 1dj3B1 SER 26 H -0.11 0.53 0.23 -0.55 8.46 8.56 1dj3B1 SER 26 HA -0.02 0.13 0.92 -0.75 4.49 4.77 1dj3B1 SER 26 HB2 -0.04 0.04 0.07 -0.04 3.95 3.98 1dj3B1 SER 26 HB3 -0.26 0.01 -0.14 -0.04 3.93 3.51 1dj3B1 GLN 27 H -0.09 0.02 -0.10 -0.55 8.47 7.76 1dj3B1 GLN 27 HA -0.31 0.27 0.84 -0.75 4.36 4.40 1dj3B1 GLN 27 HB2 0.06 0.12 0.18 -0.04 2.15 2.47 1dj3B1 GLN 27 HB3 0.22 -0.01 0.12 -0.04 2.02 2.31 1dj3B1 GLN 27 HG2 0.02 0.11 -0.18 -0.04 2.40 2.31 1dj3B1 GLN 27 HG3 -0.03 -0.08 -0.09 -0.04 2.39 2.15 1dj3B1 GLN 27 HE21 0.08 0.24 -0.28 -0.04 6.97 6.97 1dj3B1 GLN 27 HE22 0.09 -0.01 -0.11 -0.04 7.69 7.62 1dj3B1 TRP 28 H 0.31 0.24 0.14 -0.55 7.97 8.11 1dj3B1 TRP 28 HA -0.02 0.09 0.72 -0.75 4.62 4.65 1dj3B1 TRP 28 HB2 -0.12 0.03 -0.08 -0.04 3.23 3.02 1dj3B1 TRP 28 HB3 -0.07 -0.03 0.07 -0.04 3.23 3.16 1dj3B1 TRP 28 HD1 -0.02 0.00 -0.05 -0.04 7.22 7.11 1dj3B1 TRP 28 HE1 0.03 0.11 0.03 -0.04 10.20 10.34 1dj3B1 TRP 28 HE3 -0.11 -0.12 -0.13 -0.04 7.59 7.19 1dj3B1 TRP 28 HZ2 0.16 0.08 -0.02 -0.04 7.44 7.62 1dj3B1 TRP 28 HZ3 0.01 -0.07 -0.05 -0.04 7.13 6.98 1dj3B1 TRP 28 HH2 0.18 -0.05 -0.04 -0.04 7.19 7.24 1dj3B1 GLY 29 H 0.20 0.10 0.13 -0.55 8.43 8.30 1dj3B1 GLY 29 HA2 0.08 0.03 0.37 -0.51 4.01 3.97 1dj3B1 GLY 29 HA3 0.08 0.14 0.41 -0.51 4.01 4.14 1dj3B1 ASP 30 H 0.03 0.19 0.15 -0.55 8.40 8.23 1dj3B1 ASP 30 HA -0.04 0.00 0.66 -0.75 4.63 4.50 1dj3B1 ASP 30 HB2 -0.00 0.10 0.17 -0.04 2.71 2.94 1dj3B1 ASP 30 HB3 -0.03 -0.03 0.05 -0.04 2.70 2.65 1dj3B1 GLU 31 H -0.06 0.10 0.19 -0.55 8.60 8.29 1dj3B1 GLU 31 HA -0.06 0.28 0.69 -0.75 4.29 4.44 1dj3B1 GLU 31 HB2 -0.06 -0.07 -0.03 -0.04 2.09 1.88 1dj3B1 GLU 31 HB3 -0.06 -0.00 -0.06 -0.04 1.99 1.82 1dj3B1 GLU 31 HG2 -0.05 0.02 0.05 -0.04 2.34 2.32 1dj3B1 GLU 31 HG3 -0.03 0.13 -0.14 -0.04 2.34 2.26 1dj3B1 GLY 32 H -0.07 -0.03 -0.02 -0.55 8.43 7.75 1dj3B1 GLY 32 HA2 -0.03 0.04 0.29 -0.51 4.01 3.80 1dj3B1 GLY 32 HA3 -0.02 0.27 0.71 -0.51 4.01 4.46 1dj3B1 LYS 33 H -0.10 0.03 0.06 -0.55 8.42 7.85 1dj3B1 LYS 33 HA -0.05 0.13 0.29 -0.75 4.32 3.94 1dj3B1 LYS 33 HB2 -0.04 0.07 -0.01 -0.04 1.87 1.85 1dj3B1 LYS 33 HB3 -0.02 0.06 -0.08 -0.04 1.79 1.70 1dj3B1 LYS 33 HG2 -0.07 0.01 -0.15 -0.04 1.46 1.22 1dj3B1 LYS 33 HG3 -0.11 -0.18 0.04 -0.04 1.46 1.17 1dj3B1 LYS 33 HD2 -0.01 0.30 -0.13 -0.04 1.69 1.81 1dj3B1 LYS 33 HD3 -0.02 -0.07 -0.22 -0.04 1.68 1.33 1dj3B1 LYS 33 HE2 -0.02 0.14 -0.49 -0.04 2.99 2.58 1dj3B1 LYS 33 HE3 -0.05 -0.13 -0.18 -0.04 2.99 2.59 1dj3B1 GLY 34 H -0.06 0.07 -0.08 -0.55 8.43 7.82 1dj3B1 GLY 34 HA2 0.22 0.03 0.29 -0.51 4.01 4.04 1dj3B1 GLY 34 HA3 0.18 0.05 0.18 -0.51 4.01 3.91 1dj3B1 LYS 35 H 0.04 0.12 -0.38 -0.55 8.42 7.64 1dj3B1 LYS 35 HA 0.08 0.05 0.37 -0.75 4.32 4.06 1dj3B1 LYS 35 HB2 0.07 0.07 0.13 -0.04 1.87 2.10 1dj3B1 LYS 35 HB3 0.03 0.10 0.09 -0.04 1.79 1.96 1dj3B1 LYS 35 HG2 0.04 -0.04 -0.34 -0.04 1.46 1.08 1dj3B1 LYS 35 HG3 0.08 0.09 -0.09 -0.04 1.46 1.50 1dj3B1 LYS 35 HD2 0.04 0.00 0.02 -0.04 1.69 1.71 1dj3B1 LYS 35 HD3 0.02 -0.10 -0.05 -0.04 1.68 1.50 1dj3B1 LYS 35 HE2 0.02 -0.07 -0.22 -0.04 2.99 2.68 1dj3B1 LYS 35 HE3 0.04 0.32 -0.19 -0.04 2.99 3.11 1dj3B1 LEU 36 H -0.01 0.27 -0.19 -0.55 8.37 7.89 1dj3B1 LEU 36 HA -0.06 0.09 0.40 -0.75 4.35 4.03 1dj3B1 LEU 36 HB2 -0.10 -0.01 0.03 -0.04 1.64 1.52 1dj3B1 LEU 36 HB3 -0.09 0.07 0.07 -0.04 1.64 1.65 1dj3B1 LEU 36 HG -0.20 0.00 -0.30 -0.04 1.64 1.10 1dj3B1 LEU 36 HD13 -0.45 0.00 -0.06 -0.04 0.93 0.39 1dj3B1 LEU 36 HD23 -0.27 -0.02 -0.14 -0.04 0.89 0.42 1dj3B1 VAL 37 H -0.01 0.47 -0.14 -0.55 8.24 8.02 1dj3B1 VAL 37 HA -0.05 0.04 0.30 -0.75 4.13 3.67 1dj3B1 VAL 37 HB 0.03 0.06 0.01 -0.04 2.12 2.17 1dj3B1 VAL 37 HG13 -0.05 -0.02 -0.19 -0.04 0.97 0.68 1dj3B1 VAL 37 HG23 -0.00 0.05 -0.12 -0.04 0.95 0.84 1dj3B1 ASP 38 H 0.04 0.57 -0.30 -0.55 8.40 8.17 1dj3B1 ASP 38 HA 0.13 0.05 0.27 -0.75 4.63 4.32 1dj3B1 ASP 38 HB2 0.07 -0.08 0.01 -0.04 2.71 2.67 1dj3B1 ASP 38 HB3 0.09 0.16 0.13 -0.04 2.70 3.04 1dj3B1 VAL 39 H 0.05 0.35 -0.21 -0.55 8.24 7.87 1dj3B1 VAL 39 HA 0.09 0.06 0.44 -0.75 4.13 3.96 1dj3B1 VAL 39 HB 0.02 0.02 0.13 -0.04 2.12 2.25 1dj3B1 VAL 39 HG13 0.15 -0.02 -0.09 -0.04 0.97 0.97 1dj3B1 VAL 39 HG23 0.07 0.08 0.06 -0.04 0.95 1.12 1dj3B1 LEU 40 H 0.01 0.50 -0.13 -0.55 8.37 8.20 1dj3B1 LEU 40 HA 0.09 0.09 0.50 -0.75 4.35 4.28 1dj3B1 LEU 40 HB2 0.01 -0.01 -0.07 -0.04 1.64 1.52 1dj3B1 LEU 40 HB3 0.20 -0.02 0.00 -0.04 1.64 1.79 1dj3B1 LEU 40 HG -0.08 0.31 0.01 -0.04 1.64 1.84 1dj3B1 LEU 40 HD13 -0.14 -0.04 -0.16 -0.04 0.93 0.54 1dj3B1 LEU 40 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.71 1dj3B1 ALA 41 H -0.01 0.32 -0.42 -0.55 8.40 7.74 1dj3B1 ALA 41 HA 0.07 -0.05 0.29 -0.75 4.34 3.89 1dj3B1 ALA 41 HB3 -0.03 0.05 0.01 -0.04 1.41 1.40 1dj3B1 PRO 42 HA -0.17 0.08 0.36 -0.51 4.44 4.19 1dj3B1 PRO 42 HB2 -0.10 -0.01 -0.04 -0.04 2.28 2.09 1dj3B1 PRO 42 HB3 -0.33 -0.05 0.05 -0.04 2.02 1.64 1dj3B1 PRO 42 HG2 -0.09 0.04 -0.12 -0.04 2.03 1.82 1dj3B1 PRO 42 HG3 -0.13 0.01 -0.00 -0.04 2.03 1.86 1dj3B1 PRO 42 HD2 -0.18 0.06 -0.60 -0.04 3.68 2.93 1dj3B1 PRO 42 HD3 -1.05 0.13 0.00 -0.04 3.65 2.69 1dj3B1 ARG 43 H 0.01 0.35 -0.61 -0.55 8.46 7.66 1dj3B1 ARG 43 HA -0.11 0.09 0.70 -0.75 4.34 4.27 1dj3B1 ARG 43 HB2 -0.06 -0.10 -0.01 -0.04 1.90 1.69 1dj3B1 ARG 43 HB3 -0.10 0.12 0.03 -0.04 1.80 1.80 1dj3B1 ARG 43 HG2 -0.15 0.19 -0.01 -0.04 1.67 1.66 1dj3B1 ARG 43 HG3 -0.37 -0.01 0.10 -0.04 1.67 1.35 1dj3B1 ARG 43 HD2 -0.12 0.06 0.08 -0.04 3.22 3.20 1dj3B1 ARG 43 HD3 -0.08 -0.09 -0.05 -0.04 3.22 2.96 1dj3B1 PHE 44 H 0.13 0.57 -0.18 -0.55 8.34 8.31 1dj3B1 PHE 44 HA -0.02 0.13 0.91 -0.75 4.62 4.88 1dj3B1 PHE 44 HB2 -0.03 0.04 -0.01 -0.04 3.15 3.11 1dj3B1 PHE 44 HB3 -0.01 -0.03 -0.10 -0.04 3.06 2.87 1dj3B1 PHE 44 HD2 -0.02 0.09 -0.33 -0.04 7.28 6.98 1dj3B1 PHE 44 HE2 -0.00 0.05 -0.15 -0.04 7.38 7.24 1dj3B1 PHE 44 HZ 0.01 -0.12 -0.14 -0.04 7.32 7.04 1dj3B1 ASP 45 H 0.13 0.28 0.22 -0.55 8.40 8.48 1dj3B1 ASP 45 HA 0.04 0.22 0.70 -0.75 4.63 4.84 1dj3B1 ASP 45 HB2 0.05 0.18 0.13 -0.04 2.71 3.03 1dj3B1 ASP 45 HB3 0.03 -0.06 0.06 -0.04 2.70 2.69 1dj3B1 ILE 46 H 0.14 0.35 0.20 -0.55 8.25 8.38 1dj3B1 ILE 46 HA 0.04 0.28 0.89 -0.75 4.18 4.64 1dj3B1 ILE 46 HB 0.04 -0.03 0.04 -0.04 1.89 1.90 1dj3B1 ILE 46 HG12 0.03 0.07 -0.04 -0.04 1.49 1.51 1dj3B1 ILE 46 HG13 0.04 -0.02 -0.52 -0.04 1.21 0.67 1dj3B1 ILE 46 HG23 0.01 -0.01 -0.25 -0.04 0.93 0.63 1dj3B1 ILE 46 HD13 0.01 -0.03 -0.15 -0.04 0.88 0.68 1dj3B1 VAL 47 H 0.01 0.67 0.25 -0.55 8.24 8.62 1dj3B1 VAL 47 HA -0.08 0.43 0.96 -0.75 4.13 4.69 1dj3B1 VAL 47 HB -0.01 -0.06 0.04 -0.04 2.12 2.05 1dj3B1 VAL 47 HG13 -0.07 -0.05 -0.09 -0.04 0.97 0.72 1dj3B1 VAL 47 HG23 -0.02 0.02 -0.19 -0.04 0.95 0.72 1dj3B1 ALA 48 H -0.06 0.47 0.27 -0.55 8.40 8.53 1dj3B1 ALA 48 HA -0.02 0.25 1.23 -0.75 4.34 5.04 1dj3B1 ALA 48 HB3 -0.01 0.00 -0.09 -0.04 1.41 1.26 1dj3B1 ARG 49 H -0.02 0.68 0.46 -0.55 8.46 9.03 1dj3B1 ARG 49 HA -0.02 0.22 0.83 -0.75 4.34 4.61 1dj3B1 ARG 49 HB2 -0.05 0.01 0.12 -0.04 1.90 1.94 1dj3B1 ARG 49 HB3 -0.02 -0.06 0.26 -0.04 1.80 1.94 1dj3B1 ARG 49 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.60 1dj3B1 ARG 49 HG3 -0.03 0.01 0.01 -0.04 1.67 1.62 1dj3B1 ARG 49 HD2 -0.04 0.31 0.01 -0.04 3.22 3.46 1dj3B1 ARG 49 HD3 0.00 -0.08 -0.03 -0.04 3.22 3.07 1dj3B1 CYS 50 H 0.00 0.22 0.15 -0.55 8.50 8.33 1dj3B1 CYS 50 HA 0.01 0.17 0.81 -0.75 4.58 4.82 1dj3B1 CYS 50 HB2 0.01 -0.03 -0.02 -0.04 2.97 2.88 1dj3B1 CYS 50 HB3 -0.00 0.05 -0.10 -0.04 2.97 2.89 1dj3B1 GLN 51 H 0.03 0.11 0.03 -0.55 8.47 8.09 1dj3B1 GLN 51 HA 0.08 0.30 0.52 -0.75 4.36 4.50 1dj3B1 GLN 51 HB2 0.02 -0.11 -0.10 -0.04 2.15 1.92 1dj3B1 GLN 51 HB3 0.02 -0.20 0.01 -0.04 2.02 1.81 1dj3B1 GLN 51 HG2 0.01 -0.03 -0.59 -0.04 2.40 1.75 1dj3B1 GLN 51 HG3 -0.00 0.32 -0.10 -0.04 2.39 2.56 1dj3B1 GLN 51 HE21 0.04 0.02 0.09 -0.04 6.97 7.08 1dj3B1 GLN 51 HE22 0.04 0.54 0.24 -0.04 7.69 8.46 1dj3B1 GLY 52 H 0.15 0.11 0.04 -0.55 8.43 8.18 1dj3B1 GLY 52 HA2 0.19 -0.06 0.31 -0.51 4.01 3.94 1dj3B1 GLY 52 HA3 0.09 0.06 0.36 -0.51 4.01 4.02 1dj3B1 GLY 53 H 0.09 -0.00 0.12 -0.55 8.43 8.09 1dj3B1 GLY 53 HA2 0.02 0.39 0.91 -0.51 4.01 4.82 1dj3B1 GLY 53 HA3 0.02 -0.08 0.40 -0.51 4.01 3.84 1dj3B1 ALA 54 H 0.03 0.13 0.11 -0.55 8.40 8.12 1dj3B1 ALA 54 HA 0.11 0.22 0.16 -0.75 4.34 4.08 1dj3B1 ALA 54 HB3 0.03 0.01 0.01 -0.04 1.41 1.41 1dj3B1 ASN 55 H 0.05 -0.12 -0.54 -0.55 8.53 7.37 1dj3B1 ASN 55 HA 0.04 0.07 0.37 -0.75 4.76 4.49 1dj3B1 ASN 55 HB2 0.05 0.07 0.05 -0.04 2.88 3.01 1dj3B1 ASN 55 HB3 0.04 -0.13 0.05 -0.04 2.79 2.70 1dj3B1 ASN 55 HD21 0.07 -0.05 -0.12 -0.04 7.03 6.89 1dj3B1 ASN 55 HD22 0.07 0.10 -0.36 -0.04 7.74 7.51 1dj3B1 ALA 56 H 0.11 0.14 -0.44 -0.55 8.40 7.66 1dj3B1 ALA 56 HA 0.09 0.03 0.40 -0.75 4.34 4.11 1dj3B1 ALA 56 HB3 0.16 0.02 0.10 -0.04 1.41 1.65 1dj3B1 GLY 57 H 0.26 0.04 -0.02 -0.55 8.43 8.16 1dj3B1 GLY 57 HA2 0.07 0.54 0.54 -0.51 4.01 4.65 1dj3B1 GLY 57 HA3 0.12 0.12 0.81 -0.51 4.01 4.55 1dj3B1 HIS 58 H 0.23 0.26 0.09 -0.55 8.41 8.45 1dj3B1 HIS 58 HA -0.00 0.03 0.79 -0.75 4.63 4.69 1dj3B1 HIS 58 HB2 -0.03 0.03 0.06 -0.04 3.26 3.28 1dj3B1 HIS 58 HB3 -0.01 -0.09 0.01 -0.04 3.20 3.07 1dj3B1 HIS 58 HD2 0.01 -0.21 -0.06 -0.04 6.97 6.66 1dj3B1 HIS 58 HE1 -0.01 0.23 -0.04 -0.04 7.75 7.88 1dj3B1 THR 59 H 0.04 0.09 0.17 -0.55 8.28 8.03 1dj3B1 THR 59 HA -0.00 0.41 1.18 -0.75 4.39 5.23 1dj3B1 THR 59 HB 0.07 -0.06 0.17 -0.04 4.32 4.46 1dj3B1 THR 59 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 1dj3B1 ILE 60 H -0.01 0.62 0.30 -0.55 8.25 8.61 1dj3B1 ILE 60 HA 0.17 0.20 0.87 -0.75 4.18 4.66 1dj3B1 ILE 60 HB 0.09 0.08 -0.02 -0.04 1.89 2.00 1dj3B1 ILE 60 HG12 0.03 -0.03 -0.08 -0.04 1.49 1.37 1dj3B1 ILE 60 HG13 0.06 0.02 -0.21 -0.04 1.21 1.04 1dj3B1 ILE 60 HG23 0.07 -0.03 -0.49 -0.04 0.93 0.44 1dj3B1 ILE 60 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 1dj3B1 TYR 61 H 0.30 0.24 0.17 -0.55 8.29 8.44 1dj3B1 TYR 61 HA 0.18 0.46 1.00 -0.75 4.56 5.44 1dj3B1 TYR 61 HB2 0.07 -0.12 0.07 -0.04 3.06 3.03 1dj3B1 TYR 61 HB3 0.07 -0.04 -0.14 -0.04 2.98 2.82 1dj3B1 TYR 61 HD2 0.04 0.08 -0.40 -0.04 7.15 6.83 1dj3B1 TYR 61 HE2 0.02 0.02 -0.14 -0.04 6.85 6.71 1dj3B1 ASN 62 H 0.28 0.28 0.15 -0.55 8.53 8.69 1dj3B1 ASN 62 HA 0.10 0.24 0.56 -0.75 4.76 4.91 1dj3B1 ASN 62 HB2 0.08 -0.07 0.25 -0.04 2.88 3.10 1dj3B1 ASN 62 HB3 0.17 0.14 0.11 -0.04 2.79 3.17 1dj3B1 ASN 62 HD21 0.17 0.02 0.03 -0.04 7.03 7.21 1dj3B1 ASN 62 HD22 0.34 0.16 0.04 -0.04 7.74 8.24 1dj3B1 SER 63 H 0.07 0.19 0.18 -0.55 8.46 8.36 1dj3B1 SER 63 HA 0.07 0.14 0.49 -0.75 4.49 4.44 1dj3B1 SER 63 HB2 0.05 -0.03 0.14 -0.04 3.95 4.07 1dj3B1 SER 63 HB3 0.05 0.05 0.06 -0.04 3.93 4.05 1dj3B1 GLU 64 H 0.08 0.06 -0.00 -0.55 8.60 8.19 1dj3B1 GLU 64 HA 0.05 0.17 0.47 -0.75 4.29 4.22 1dj3B1 GLU 64 HB2 0.06 -0.06 0.07 -0.04 2.09 2.12 1dj3B1 GLU 64 HB3 0.04 0.05 0.05 -0.04 1.99 2.09 1dj3B1 GLU 64 HG2 0.04 0.04 0.03 -0.04 2.34 2.40 1dj3B1 GLU 64 HG3 0.03 0.04 0.03 -0.04 2.34 2.41 1dj3B1 GLY 65 H 0.12 0.10 -0.77 -0.55 8.43 7.32 1dj3B1 GLY 65 HA2 0.16 0.05 0.14 -0.51 4.01 3.85 1dj3B1 GLY 65 HA3 0.09 0.16 0.56 -0.51 4.01 4.31 1dj3B1 LYS 66 H 0.12 -0.11 -0.12 -0.55 8.42 7.76 1dj3B1 LYS 66 HA -0.03 0.14 0.58 -0.75 4.32 4.26 1dj3B1 LYS 66 HB2 -0.01 -0.01 0.00 -0.04 1.87 1.81 1dj3B1 LYS 66 HB3 0.03 -0.10 0.08 -0.04 1.79 1.76 1dj3B1 LYS 66 HG2 -0.75 0.16 -0.18 -0.04 1.46 0.65 1dj3B1 LYS 66 HG3 -0.23 -0.01 0.04 -0.04 1.46 1.23 1dj3B1 LYS 66 HD2 -0.05 -0.04 -0.01 -0.04 1.69 1.55 1dj3B1 LYS 66 HD3 -0.07 0.01 -0.02 -0.04 1.68 1.56 1dj3B1 LYS 66 HE2 -0.36 0.05 0.02 -0.04 2.99 2.66 1dj3B1 LYS 66 HE3 -0.17 -0.03 0.01 -0.04 2.99 2.76 1dj3B1 LYS 67 H -0.19 0.13 0.18 -0.55 8.42 7.99 1dj3B1 LYS 67 HA -0.90 0.15 0.61 -0.75 4.32 3.43 1dj3B1 LYS 67 HB2 -0.13 0.03 0.06 -0.04 1.87 1.79 1dj3B1 LYS 67 HB3 -0.21 -0.02 0.11 -0.04 1.79 1.63 1dj3B1 LYS 67 HG2 -0.30 0.02 -0.28 -0.04 1.46 0.85 1dj3B1 LYS 67 HG3 -0.44 0.00 -0.06 -0.04 1.46 0.92 1dj3B1 LYS 67 HD2 0.00 0.01 -0.04 -0.04 1.69 1.63 1dj3B1 LYS 67 HD3 -0.09 -0.02 -0.07 -0.04 1.68 1.47 1dj3B1 LYS 67 HE2 -0.07 -0.03 -0.16 -0.04 2.99 2.68 1dj3B1 LYS 67 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 1dj3B1 PHE 68 H -0.31 0.52 0.34 -0.55 8.34 8.34 1dj3B1 PHE 68 HA -0.13 0.14 0.84 -0.75 4.62 4.72 1dj3B1 PHE 68 HB2 -0.14 0.07 0.08 -0.04 3.15 3.13 1dj3B1 PHE 68 HB3 -0.10 -0.05 -0.09 -0.04 3.06 2.77 1dj3B1 PHE 68 HD2 -0.09 0.01 -0.08 -0.04 7.28 7.08 1dj3B1 PHE 68 HE2 -0.04 -0.05 -0.02 -0.04 7.38 7.22 1dj3B1 PHE 68 HZ -0.04 0.06 -0.02 -0.04 7.32 7.29 1dj3B1 ALA 69 H 0.00 0.23 0.05 -0.55 8.40 8.14 1dj3B1 ALA 69 HA -0.06 0.30 1.06 -0.75 4.34 4.89 1dj3B1 ALA 69 HB3 -0.07 0.00 0.01 -0.04 1.41 1.32 1dj3B1 LEU 70 H -0.07 0.61 0.19 -0.55 8.37 8.55 1dj3B1 LEU 70 HA -0.20 0.10 0.68 -0.75 4.35 4.18 1dj3B1 LEU 70 HB2 -0.07 -0.04 0.03 -0.04 1.64 1.52 1dj3B1 LEU 70 HB3 -0.13 0.12 -0.09 -0.04 1.64 1.50 1dj3B1 LEU 70 HG -0.10 -0.02 -0.14 -0.04 1.64 1.33 1dj3B1 LEU 70 HD13 -0.06 0.03 -0.30 -0.04 0.93 0.56 1dj3B1 LEU 70 HD23 -0.10 0.02 -0.36 -0.04 0.89 0.40 1dj3B1 HIS 71 H -0.06 -0.02 0.12 -0.55 8.41 7.90 1dj3B1 HIS 71 HA 0.06 0.20 0.76 -0.75 4.63 4.89 1dj3B1 HIS 71 HB2 0.01 -0.19 0.14 -0.04 3.26 3.18 1dj3B1 HIS 71 HB3 0.03 0.03 0.05 -0.04 3.20 3.27 1dj3B1 HIS 71 HD2 -0.01 -0.04 -0.02 -0.04 6.97 6.86 1dj3B1 HIS 71 HE1 0.03 -0.02 -0.09 -0.04 7.75 7.63 1dj3B1 LEU 72 H 0.10 0.01 0.15 -0.55 8.37 8.08 1dj3B1 LEU 72 HA 0.03 0.25 0.69 -0.75 4.35 4.58 1dj3B1 LEU 72 HB2 0.11 -0.07 0.07 -0.04 1.64 1.71 1dj3B1 LEU 72 HB3 0.09 0.09 -0.18 -0.04 1.64 1.60 1dj3B1 LEU 72 HG 0.06 -0.16 -0.15 -0.04 1.64 1.35 1dj3B1 LEU 72 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1dj3B1 LEU 72 HD23 0.01 0.08 -0.08 -0.04 0.89 0.86 1dj3B1 VAL 73 H -0.02 -0.11 0.07 -0.55 8.24 7.63 1dj3B1 VAL 73 HA -0.02 0.14 0.43 -0.75 4.13 3.92 1dj3B1 VAL 73 HB -0.08 -0.08 0.02 -0.04 2.12 1.94 1dj3B1 VAL 73 HG13 -0.06 0.10 -0.07 -0.04 0.97 0.89 1dj3B1 VAL 73 HG23 -0.11 -0.02 -0.00 -0.04 0.95 0.78 1dj3B1 PRO 74 HA -0.17 0.05 0.38 -0.51 4.44 4.20 1dj3B1 PRO 74 HB2 -0.04 0.01 -0.05 -0.04 2.28 2.16 1dj3B1 PRO 74 HB3 -0.07 -0.01 -0.09 -0.04 2.02 1.81 1dj3B1 PRO 74 HG2 -0.03 0.08 0.13 -0.04 2.03 2.17 1dj3B1 PRO 74 HG3 -0.05 0.05 0.05 -0.04 2.03 2.03 1dj3B1 PRO 74 HD2 -0.03 0.12 0.15 -0.04 3.68 3.88 1dj3B1 PRO 74 HD3 -0.03 0.16 0.17 -0.04 3.65 3.91 1dj3B1 SER 75 H -0.12 0.12 0.03 -0.55 8.46 7.95 1dj3B1 SER 75 HA -0.07 0.13 0.25 -0.75 4.49 4.04 1dj3B1 SER 75 HB2 0.00 -0.03 -0.02 -0.04 3.95 3.86 1dj3B1 SER 75 HB3 0.02 0.09 -0.03 -0.04 3.93 3.97 1dj3B1 GLY 76 H -0.02 0.03 -0.57 -0.55 8.43 7.33 1dj3B1 GLY 76 HA2 0.16 0.15 0.35 -0.51 4.01 4.16 1dj3B1 GLY 76 HA3 0.05 0.08 0.14 -0.51 4.01 3.77 1dj3B1 ILE 77 H -0.05 0.24 -0.62 -0.55 8.25 7.27 1dj3B1 ILE 77 HA -0.02 0.18 0.26 -0.75 4.18 3.85 1dj3B1 ILE 77 HB -0.06 0.02 -0.00 -0.04 1.89 1.81 1dj3B1 ILE 77 HG12 -0.08 -0.10 -0.08 -0.04 1.49 1.18 1dj3B1 ILE 77 HG13 -0.10 0.04 -0.05 -0.04 1.21 1.06 1dj3B1 ILE 77 HG23 -0.16 -0.03 -0.23 -0.04 0.93 0.48 1dj3B1 ILE 77 HD13 -0.02 0.02 0.01 -0.04 0.88 0.86 1dj3B1 LEU 78 H -0.14 0.16 -0.58 -0.55 8.37 7.26 1dj3B1 LEU 78 HA -0.27 0.16 0.59 -0.75 4.35 4.06 1dj3B1 LEU 78 HB2 -0.45 0.07 -0.05 -0.04 1.64 1.16 1dj3B1 LEU 78 HB3 -0.40 -0.07 0.09 -0.04 1.64 1.23 1dj3B1 LEU 78 HG -0.36 0.00 -0.13 -0.04 1.64 1.12 1dj3B1 LEU 78 HD13 -0.29 -0.02 -0.15 -0.04 0.93 0.43 1dj3B1 LEU 78 HD23 -0.91 0.01 -0.15 -0.04 0.89 -0.20 1dj3B1 HIS 79 H -0.01 0.48 -0.37 -0.55 8.41 7.97 1dj3B1 HIS 79 HA -0.01 0.07 0.93 -0.75 4.63 4.86 1dj3B1 HIS 79 HB2 0.00 0.12 -0.03 -0.04 3.26 3.32 1dj3B1 HIS 79 HB3 0.01 -0.05 -0.05 -0.04 3.20 3.07 1dj3B1 HIS 79 HD2 -0.01 -0.03 -0.07 -0.04 6.97 6.81 1dj3B1 HIS 79 HE1 0.02 -0.04 -0.03 -0.04 7.75 7.66 1dj3B1 GLU 80 H 0.05 0.10 0.10 -0.55 8.60 8.31 1dj3B1 GLU 80 HA 0.02 0.14 0.33 -0.75 4.29 4.02 1dj3B1 GLU 80 HB2 0.03 -0.07 0.12 -0.04 2.09 2.14 1dj3B1 GLU 80 HB3 0.02 0.03 -0.02 -0.04 1.99 1.97 1dj3B1 GLU 80 HG2 0.01 -0.01 0.10 -0.04 2.34 2.40 1dj3B1 GLU 80 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1dj3B1 GLY 81 H 0.06 0.04 -0.09 -0.55 8.43 7.88 1dj3B1 GLY 81 HA2 0.03 0.09 0.54 -0.51 4.01 4.16 1dj3B1 GLY 81 HA3 0.03 -0.03 0.34 -0.51 4.01 3.84 1dj3B1 THR 82 H 0.06 0.37 -0.75 -0.55 8.28 7.41 1dj3B1 THR 82 HA 0.05 0.29 0.92 -0.75 4.39 4.90 1dj3B1 THR 82 HB 0.09 0.18 -0.01 -0.04 4.32 4.54 1dj3B1 THR 82 HG23 0.05 -0.06 -0.37 -0.04 1.22 0.80 1dj3B1 LEU 83 H 0.04 0.56 0.21 -0.55 8.37 8.63 1dj3B1 LEU 83 HA 0.04 0.24 0.95 -0.75 4.35 4.82 1dj3B1 LEU 83 HB2 0.03 0.04 0.00 -0.04 1.64 1.68 1dj3B1 LEU 83 HB3 0.03 0.06 0.20 -0.04 1.64 1.88 1dj3B1 LEU 83 HG 0.03 -0.10 -0.39 -0.04 1.64 1.14 1dj3B1 LEU 83 HD13 0.05 0.05 -0.26 -0.04 0.93 0.73 1dj3B1 LEU 83 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.74 1dj3B1 CYS 84 H 0.04 0.69 0.28 -0.55 8.50 8.96 1dj3B1 CYS 84 HA 0.01 0.25 0.92 -0.75 4.58 5.00 1dj3B1 CYS 84 HB2 0.02 0.11 0.26 -0.04 2.97 3.32 1dj3B1 CYS 84 HB3 -0.00 -0.11 0.10 -0.04 2.97 2.92 1dj3B1 VAL 85 H -0.00 0.55 0.51 -0.55 8.24 8.75 1dj3B1 VAL 85 HA 0.02 0.16 1.06 -0.75 4.13 4.62 1dj3B1 VAL 85 HB 0.00 -0.06 0.02 -0.04 2.12 2.04 1dj3B1 VAL 85 HG13 0.01 -0.03 -0.26 -0.04 0.97 0.65 1dj3B1 VAL 85 HG23 0.02 0.04 -0.31 -0.04 0.95 0.66 1dj3B1 VAL 86 H -0.00 0.59 0.21 -0.55 8.24 8.49 1dj3B1 VAL 86 HA -0.01 0.13 1.01 -0.75 4.13 4.51 1dj3B1 VAL 86 HB -0.06 -0.09 0.33 -0.04 2.12 2.26 1dj3B1 VAL 86 HG13 -0.05 0.02 -0.06 -0.04 0.97 0.84 1dj3B1 VAL 86 HG23 -0.00 0.03 -0.08 -0.04 0.95 0.86 1dj3B1 GLY 87 H -0.00 0.56 0.18 -0.55 8.43 8.63 1dj3B1 GLY 87 HA2 0.01 -0.07 0.40 -0.51 4.01 3.84 1dj3B1 GLY 87 HA3 0.01 0.20 0.45 -0.51 4.01 4.16 1dj3B1 ASN 88 H 0.02 0.20 0.21 -0.55 8.53 8.41 1dj3B1 ASN 88 HA 0.03 -0.04 0.32 -0.75 4.76 4.32 1dj3B1 ASN 88 HB2 0.05 0.11 -0.05 -0.04 2.88 2.96 1dj3B1 ASN 88 HB3 0.03 -0.25 0.03 -0.04 2.79 2.56 1dj3B1 ASN 88 HD21 0.03 0.14 -0.25 -0.04 7.03 6.91 1dj3B1 ASN 88 HD22 0.05 0.01 -0.22 -0.04 7.74 7.53 1dj3B1 GLY 89 H 0.03 0.48 -0.04 -0.55 8.43 8.36 1dj3B1 GLY 89 HA2 0.08 0.05 0.52 -0.51 4.01 4.15 1dj3B1 GLY 89 HA3 0.06 0.12 0.48 -0.51 4.01 4.16 1dj3B1 ALA 90 H 0.03 0.27 -0.46 -0.55 8.40 7.69 1dj3B1 ALA 90 HA 0.08 0.02 0.24 -0.75 4.34 3.93 1dj3B1 ALA 90 HB3 -0.00 0.01 -0.11 -0.04 1.41 1.27 1dj3B1 VAL 91 H -0.04 0.43 0.09 -0.55 8.24 8.17 1dj3B1 VAL 91 HA -0.14 0.28 0.66 -0.75 4.13 4.18 1dj3B1 VAL 91 HB -0.27 -0.08 -0.20 -0.04 2.12 1.53 1dj3B1 VAL 91 HG13 -0.76 0.03 -0.27 -0.04 0.97 -0.07 1dj3B1 VAL 91 HG23 -0.12 -0.04 -0.19 -0.04 0.95 0.56 1dj3B1 ILE 92 H -0.13 0.72 0.17 -0.55 8.25 8.46 1dj3B1 ILE 92 HA -0.09 0.14 1.16 -0.75 4.18 4.64 1dj3B1 ILE 92 HB -0.20 0.08 0.07 -0.04 1.89 1.80 1dj3B1 ILE 92 HG12 -0.17 0.01 -0.21 -0.04 1.49 1.08 1dj3B1 ILE 92 HG13 -0.13 0.02 -0.38 -0.04 1.21 0.67 1dj3B1 ILE 92 HG23 -0.38 -0.04 -0.27 -0.04 0.93 0.20 1dj3B1 ILE 92 HD13 -0.29 0.03 -0.10 -0.04 0.88 0.47 1dj3B1 HIS 93 H 0.03 0.19 0.08 -0.55 8.41 8.18 1dj3B1 HIS 93 HA -0.07 0.50 0.83 -0.75 4.63 5.14 1dj3B1 HIS 93 HB2 -0.04 -0.00 0.07 -0.04 3.26 3.25 1dj3B1 HIS 93 HB3 -0.03 -0.05 0.23 -0.04 3.20 3.30 1dj3B1 HIS 93 HD2 -0.01 0.05 0.05 -0.04 6.97 7.02 1dj3B1 HIS 93 HE1 0.16 -0.07 -0.03 -0.04 7.75 7.77 1dj3B1 VAL 94 H -0.12 0.37 -0.02 -0.55 8.24 7.92 1dj3B1 VAL 94 HA -0.39 0.02 0.25 -0.75 4.13 3.25 1dj3B1 VAL 94 HB -0.23 0.00 0.03 -0.04 2.12 1.89 1dj3B1 VAL 94 HG13 -0.50 0.01 -0.08 -0.04 0.97 0.36 1dj3B1 VAL 94 HG23 -0.05 0.04 0.02 -0.04 0.95 0.92 1dj3B1 PRO 95 HA -0.36 0.12 0.54 -0.51 4.44 4.23 1dj3B1 PRO 95 HB2 -0.37 -0.01 0.04 -0.04 2.28 1.90 1dj3B1 PRO 95 HB3 0.03 0.09 0.05 -0.04 2.02 2.15 1dj3B1 PRO 95 HG2 0.07 -0.01 0.05 -0.04 2.03 2.10 1dj3B1 PRO 95 HG3 0.11 0.08 0.03 -0.04 2.03 2.21 1dj3B1 PRO 95 HD2 -0.91 0.05 -0.17 -0.04 3.68 2.61 1dj3B1 PRO 95 HD3 -0.17 0.09 0.05 -0.04 3.65 3.59 1dj3B1 GLY 96 H -0.67 0.19 -0.05 -0.55 8.43 7.35 1dj3B1 GLY 96 HA2 -0.03 0.09 0.45 -0.51 4.01 4.02 1dj3B1 GLY 96 HA3 0.03 0.03 0.30 -0.51 4.01 3.85 1dj3B1 PHE 97 H -0.10 0.41 -0.25 -0.55 8.34 7.85 1dj3B1 PHE 97 HA -0.17 0.00 0.41 -0.75 4.62 4.11 1dj3B1 PHE 97 HB2 -0.30 -0.08 -0.07 -0.04 3.15 2.66 1dj3B1 PHE 97 HB3 -0.55 0.11 0.07 -0.04 3.06 2.65 1dj3B1 PHE 97 HD2 -0.94 -0.03 -0.10 -0.04 7.28 6.17 1dj3B1 PHE 97 HE2 -0.64 0.05 -0.12 -0.04 7.38 6.63 1dj3B1 PHE 97 HZ -0.89 0.10 -0.12 -0.04 7.32 6.36 1dj3B1 PHE 98 H -0.16 0.53 -0.04 -0.55 8.34 8.12 1dj3B1 PHE 98 HA -0.32 0.05 0.50 -0.75 4.62 4.09 1dj3B1 PHE 98 HB2 -0.18 0.11 0.17 -0.04 3.15 3.21 1dj3B1 PHE 98 HB3 -0.06 0.00 0.03 -0.04 3.06 2.99 1dj3B1 PHE 98 HD2 -0.38 -0.02 0.02 -0.04 7.28 6.86 1dj3B1 PHE 98 HE2 0.08 0.03 -0.06 -0.04 7.38 7.38 1dj3B1 PHE 98 HZ 0.16 0.01 -0.13 -0.04 7.32 7.32 1dj3B1 GLY 99 H -0.01 0.35 -0.35 -0.55 8.43 7.87 1dj3B1 GLY 99 HA2 0.02 0.04 0.43 -0.51 4.01 3.99 1dj3B1 GLY 99 HA3 0.00 0.07 0.28 -0.51 4.01 3.85 1dj3B1 GLU 100 H -0.11 0.37 -0.29 -0.55 8.60 8.03 1dj3B1 GLU 100 HA 0.00 0.08 0.52 -0.75 4.29 4.13 1dj3B1 GLU 100 HB2 -0.00 0.04 0.17 -0.04 2.09 2.25 1dj3B1 GLU 100 HB3 -0.23 0.17 0.20 -0.04 1.99 2.09 1dj3B1 GLU 100 HG2 -0.08 0.05 -0.08 -0.04 2.34 2.20 1dj3B1 GLU 100 HG3 0.10 0.10 0.09 -0.04 2.34 2.59 1dj3B1 ILE 101 H -0.30 0.40 -0.11 -0.55 8.25 7.70 1dj3B1 ILE 101 HA -0.20 0.07 0.42 -0.75 4.18 3.72 1dj3B1 ILE 101 HB -0.08 0.09 0.18 -0.04 1.89 2.04 1dj3B1 ILE 101 HG12 -1.14 0.30 0.03 -0.04 1.49 0.64 1dj3B1 ILE 101 HG13 -0.88 -0.03 -0.06 -0.04 1.21 0.20 1dj3B1 ILE 101 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 1dj3B1 ILE 101 HD13 -0.70 -0.01 -0.07 -0.04 0.88 0.06 1dj3B1 ASP 102 H -0.03 0.69 -0.04 -0.55 8.40 8.47 1dj3B1 ASP 102 HA 0.01 0.02 0.44 -0.75 4.63 4.35 1dj3B1 ASP 102 HB2 0.01 0.09 0.15 -0.04 2.71 2.92 1dj3B1 ASP 102 HB3 0.01 -0.03 0.01 -0.04 2.70 2.65 1dj3B1 GLY 103 H -0.01 0.38 -0.38 -0.55 8.43 7.88 1dj3B1 GLY 103 HA2 0.01 0.02 0.45 -0.51 4.01 3.98 1dj3B1 GLY 103 HA3 0.02 0.07 0.28 -0.51 4.01 3.87 1dj3B1 LEU 104 H -0.01 0.31 -0.43 -0.55 8.37 7.69 1dj3B1 LEU 104 HA 0.08 0.09 0.76 -0.75 4.35 4.53 1dj3B1 LEU 104 HB2 -0.04 0.06 0.17 -0.04 1.64 1.79 1dj3B1 LEU 104 HB3 -0.02 0.13 -0.09 -0.04 1.64 1.62 1dj3B1 LEU 104 HG -0.01 -0.01 -0.02 -0.04 1.64 1.57 1dj3B1 LEU 104 HD13 0.03 0.04 -0.11 -0.04 0.93 0.84 1dj3B1 LEU 104 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 1dj3B1 GLN 105 H 0.01 0.44 0.01 -0.55 8.47 8.38 1dj3B1 GLN 105 HA 0.02 0.25 0.34 -0.75 4.36 4.22 1dj3B1 GLN 105 HB2 0.02 0.05 0.12 -0.04 2.15 2.30 1dj3B1 GLN 105 HB3 0.02 -0.07 -0.01 -0.04 2.02 1.92 1dj3B1 GLN 105 HG2 0.02 0.26 0.08 -0.04 2.40 2.72 1dj3B1 GLN 105 HG3 0.04 -0.09 -0.04 -0.04 2.39 2.25 1dj3B1 GLN 105 HE21 0.08 -0.51 0.17 -0.04 6.97 6.67 1dj3B1 GLN 105 HE22 0.10 0.07 0.01 -0.04 7.69 7.83 1dj3B1 SER 106 H 0.02 0.37 -0.27 -0.55 8.46 8.03 1dj3B1 SER 106 HA 0.02 0.07 0.55 -0.75 4.49 4.37 1dj3B1 SER 106 HB2 0.01 -0.05 0.08 -0.04 3.95 3.95 1dj3B1 SER 106 HB3 0.01 -0.00 0.09 -0.04 3.93 3.99 1dj3B1 ASN 107 H 0.05 0.22 -0.60 -0.55 8.53 7.65 1dj3B1 ASN 107 HA 0.04 0.12 0.66 -0.75 4.76 4.82 1dj3B1 ASN 107 HB2 0.15 0.11 0.18 -0.04 2.88 3.27 1dj3B1 ASN 107 HB3 0.17 -0.05 0.21 -0.04 2.79 3.07 1dj3B1 ASN 107 HD21 -0.11 -0.04 0.03 -0.04 7.03 6.87 1dj3B1 ASN 107 HD22 -0.18 -0.01 0.06 -0.04 7.74 7.57 1dj3B1 GLY 108 H 0.04 0.24 -0.86 -0.55 8.43 7.29 1dj3B1 GLY 108 HA2 0.03 0.01 0.23 -0.51 4.01 3.76 1dj3B1 GLY 108 HA3 0.04 0.01 0.33 -0.51 4.01 3.88 1dj3B1 VAL 109 H 0.05 0.39 -0.49 -0.55 8.24 7.63 1dj3B1 VAL 109 HA -0.01 0.11 0.84 -0.75 4.13 4.31 1dj3B1 VAL 109 HB -0.02 -0.03 0.02 -0.04 2.12 2.05 1dj3B1 VAL 109 HG13 -0.10 0.02 -0.16 -0.04 0.97 0.69 1dj3B1 VAL 109 HG23 -0.06 0.02 -0.08 -0.04 0.95 0.79 1dj3B1 SER 110 H 0.00 0.18 0.11 -0.55 8.46 8.20 1dj3B1 SER 110 HA 0.03 0.02 0.52 -0.75 4.49 4.30 1dj3B1 SER 110 HB2 0.03 -0.12 0.08 -0.04 3.95 3.90 1dj3B1 SER 110 HB3 0.02 0.03 0.06 -0.04 3.93 4.00 1dj3B1 CYS 111 H 0.07 -0.06 0.18 -0.55 8.50 8.15 1dj3B1 CYS 111 HA 0.07 0.31 0.80 -0.75 4.58 5.01 1dj3B1 CYS 111 HB2 0.15 -0.05 -0.01 -0.04 2.97 3.02 1dj3B1 CYS 111 HB3 0.11 -0.04 0.02 -0.04 2.97 3.02 1dj3B1 ASP 112 H 0.08 -0.07 0.12 -0.55 8.40 7.98 1dj3B1 ASP 112 HA -0.00 0.02 0.46 -0.75 4.63 4.36 1dj3B1 ASP 112 HB2 0.01 0.01 0.15 -0.04 2.71 2.84 1dj3B1 ASP 112 HB3 -0.04 0.07 0.02 -0.04 2.70 2.72 1dj3B1 GLY 113 H -0.06 0.15 0.26 -0.55 8.43 8.23 1dj3B1 GLY 113 HA2 -0.01 0.06 0.36 -0.51 4.01 3.91 1dj3B1 GLY 113 HA3 -0.00 0.08 0.48 -0.51 4.01 4.05 1dj3B1 ARG 114 H 0.12 0.40 -0.14 -0.55 8.46 8.29 1dj3B1 ARG 114 HA 0.05 0.23 0.88 -0.75 4.34 4.75 1dj3B1 ARG 114 HB2 0.06 -0.05 -0.14 -0.04 1.90 1.73 1dj3B1 ARG 114 HB3 0.04 0.03 0.18 -0.04 1.80 2.01 1dj3B1 ARG 114 HG2 0.03 0.10 -0.04 -0.04 1.67 1.72 1dj3B1 ARG 114 HG3 0.03 -0.02 -0.40 -0.04 1.67 1.24 1dj3B1 ARG 114 HD2 0.02 -0.03 -0.00 -0.04 3.22 3.16 1dj3B1 ARG 114 HD3 0.02 -0.05 -0.11 -0.04 3.22 3.04 1dj3B1 ILE 115 H 0.20 0.11 0.10 -0.55 8.25 8.11 1dj3B1 ILE 115 HA 0.09 0.34 0.99 -0.75 4.18 4.85 1dj3B1 ILE 115 HB 0.26 -0.05 0.08 -0.04 1.89 2.14 1dj3B1 ILE 115 HG12 0.04 0.05 -0.01 -0.04 1.49 1.53 1dj3B1 ILE 115 HG13 0.09 0.02 -0.45 -0.04 1.21 0.82 1dj3B1 ILE 115 HG23 0.08 -0.04 -0.22 -0.04 0.93 0.71 1dj3B1 ILE 115 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 1dj3B1 LEU 116 H 0.08 0.62 0.35 -0.55 8.37 8.87 1dj3B1 LEU 116 HA 0.13 0.45 0.98 -0.75 4.35 5.16 1dj3B1 LEU 116 HB2 0.04 -0.07 0.11 -0.04 1.64 1.68 1dj3B1 LEU 116 HB3 0.05 -0.08 -0.06 -0.04 1.64 1.51 1dj3B1 LEU 116 HG 0.06 0.05 -0.21 -0.04 1.64 1.50 1dj3B1 LEU 116 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 1dj3B1 LEU 116 HD23 0.07 0.05 -0.11 -0.04 0.89 0.85 1dj3B1 VAL 117 H 0.07 0.63 0.05 -0.55 8.24 8.44 1dj3B1 VAL 117 HA -0.06 0.12 0.93 -0.75 4.13 4.36 1dj3B1 VAL 117 HB -0.04 0.01 -0.14 -0.04 2.12 1.91 1dj3B1 VAL 117 HG13 -0.22 -0.01 -0.19 -0.04 0.97 0.52 1dj3B1 VAL 117 HG23 -0.32 0.00 -0.25 -0.04 0.95 0.35 1dj3B1 SER 118 H -0.03 0.63 0.19 -0.55 8.46 8.70 1dj3B1 SER 118 HA 0.01 -0.02 0.53 -0.75 4.49 4.26 1dj3B1 SER 118 HB2 -0.00 0.17 0.13 -0.04 3.95 4.21 1dj3B1 SER 118 HB3 -0.01 0.14 -0.07 -0.04 3.93 3.94 1dj3B1 ASP 119 H 0.01 0.19 0.34 -0.55 8.40 8.39 1dj3B1 ASP 119 HA -0.01 0.13 0.49 -0.75 4.63 4.49 1dj3B1 ASP 119 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 1dj3B1 ASP 119 HB3 0.02 0.07 0.04 -0.04 2.70 2.79 1dj3B1 ARG 120 H 0.01 -0.02 -0.19 -0.55 8.46 7.71 1dj3B1 ARG 120 HA -0.03 0.13 0.63 -0.75 4.34 4.33 1dj3B1 ARG 120 HB2 0.03 -0.03 0.05 -0.04 1.90 1.91 1dj3B1 ARG 120 HB3 0.03 0.11 0.14 -0.04 1.80 2.04 1dj3B1 ARG 120 HG2 0.01 0.05 -0.06 -0.04 1.67 1.62 1dj3B1 ARG 120 HG3 0.02 -0.17 0.04 -0.04 1.67 1.51 1dj3B1 ARG 120 HD2 0.03 0.07 0.02 -0.04 3.22 3.29 1dj3B1 ARG 120 HD3 0.02 0.07 0.01 -0.04 3.22 3.28 1dj3B1 ALA 121 H -0.02 0.26 -0.47 -0.55 8.40 7.62 1dj3B1 ALA 121 HA 0.06 0.38 0.66 -0.75 4.34 4.70 1dj3B1 ALA 121 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.32 1dj3B1 HIS 122 H 0.19 0.37 0.23 -0.55 8.41 8.65 1dj3B1 HIS 122 HA -0.05 0.10 0.65 -0.75 4.63 4.57 1dj3B1 HIS 122 HB2 -0.18 0.03 0.10 -0.04 3.26 3.17 1dj3B1 HIS 122 HB3 -0.13 -0.04 0.07 -0.04 3.20 3.06 1dj3B1 HIS 122 HD2 -0.01 -0.10 -0.13 -0.04 6.97 6.68 1dj3B1 HIS 122 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 1dj3B1 LEU 123 H -0.03 0.64 0.28 -0.55 8.37 8.71 1dj3B1 LEU 123 HA -0.21 0.17 0.99 -0.75 4.35 4.55 1dj3B1 LEU 123 HB2 -0.27 -0.04 0.02 -0.04 1.64 1.32 1dj3B1 LEU 123 HB3 -0.82 -0.06 -0.11 -0.04 1.64 0.61 1dj3B1 LEU 123 HG -0.06 -0.02 -0.51 -0.04 1.64 1.01 1dj3B1 LEU 123 HD13 0.17 -0.01 -0.19 -0.04 0.93 0.86 1dj3B1 LEU 123 HD23 -0.10 0.01 -0.14 -0.04 0.89 0.63 1dj3B1 LEU 124 H -0.20 0.59 0.02 -0.55 8.37 8.24 1dj3B1 LEU 124 HA -0.23 0.12 0.76 -0.75 4.35 4.25 1dj3B1 LEU 124 HB2 -0.20 0.04 -0.23 -0.04 1.64 1.21 1dj3B1 LEU 124 HB3 -0.05 -0.08 -0.30 -0.04 1.64 1.17 1dj3B1 LEU 124 HG -0.12 -0.04 -0.20 -0.04 1.64 1.25 1dj3B1 LEU 124 HD13 -0.12 0.01 -0.07 -0.04 0.93 0.70 1dj3B1 LEU 124 HD23 -0.10 -0.03 -0.22 -0.04 0.89 0.50 1dj3B1 PHE 125 H 0.68 0.19 0.14 -0.55 8.34 8.80 1dj3B1 PHE 125 HA 0.40 0.20 0.76 -0.75 4.62 5.22 1dj3B1 PHE 125 HB2 0.07 -0.06 0.11 -0.04 3.15 3.23 1dj3B1 PHE 125 HB3 0.21 -0.05 0.16 -0.04 3.06 3.34 1dj3B1 PHE 125 HD2 0.04 -0.01 0.05 -0.04 7.28 7.32 1dj3B1 PHE 125 HE2 -0.26 0.02 0.01 -0.04 7.38 7.11 1dj3B1 PHE 125 HZ -0.06 0.05 -0.05 -0.04 7.32 7.22 1dj3B1 ASP 126 H 0.52 0.24 0.19 -0.55 8.40 8.79 1dj3B1 ASP 126 HA 0.17 0.10 0.40 -0.75 4.63 4.55 1dj3B1 ASP 126 HB2 0.31 -0.01 0.14 -0.04 2.71 3.11 1dj3B1 ASP 126 HB3 0.20 0.07 0.05 -0.04 2.70 2.97 1dj3B1 LEU 127 H 0.19 0.02 -0.37 -0.55 8.37 7.66 1dj3B1 LEU 127 HA -0.06 0.11 0.37 -0.75 4.35 4.01 1dj3B1 LEU 127 HB2 -0.51 0.03 0.06 -0.04 1.64 1.18 1dj3B1 LEU 127 HB3 -0.25 -0.10 0.06 -0.04 1.64 1.30 1dj3B1 LEU 127 HG -0.57 0.02 -0.28 -0.04 1.64 0.77 1dj3B1 LEU 127 HD13 -0.80 0.01 -0.01 -0.04 0.93 0.10 1dj3B1 LEU 127 HD23 -0.84 0.05 -0.13 -0.04 0.89 -0.08 1dj3B1 HIS 128 H 0.02 0.15 -0.11 -0.55 8.41 7.92 1dj3B1 HIS 128 HA -0.06 0.08 0.38 -0.75 4.63 4.28 1dj3B1 HIS 128 HB2 -0.01 0.05 0.09 -0.04 3.26 3.35 1dj3B1 HIS 128 HB3 -0.02 0.06 0.08 -0.04 3.20 3.27 1dj3B1 HIS 128 HD2 -0.01 -0.01 -0.34 -0.04 6.97 6.56 1dj3B1 HIS 128 HE1 0.30 0.12 0.17 -0.04 7.75 8.30 1dj3B1 GLN 129 H 0.07 0.23 -0.36 -0.55 8.47 7.86 1dj3B1 GLN 129 HA -0.01 0.07 0.49 -0.75 4.36 4.16 1dj3B1 THR 130 H 0.01 0.51 0.05 -0.55 8.28 8.30 1dj3B1 THR 130 HA -0.02 0.05 0.49 -0.75 4.39 4.17 1dj3B1 THR 130 HB 0.04 0.03 0.08 -0.04 4.32 4.42 1dj3B1 THR 130 HG23 0.07 0.02 0.05 -0.04 1.22 1.33 1dj3B1 VAL 131 H -0.10 0.52 -0.15 -0.55 8.24 7.96 1dj3B1 VAL 131 HA -0.39 0.06 0.42 -0.75 4.13 3.47 1dj3B1 VAL 131 HB -0.09 0.01 0.14 -0.04 2.12 2.14 1dj3B1 VAL 131 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 1dj3B1 VAL 131 HG23 -0.28 0.05 -0.01 -0.04 0.95 0.67 1dj3B1 ASP 132 H -0.05 0.64 -0.12 -0.55 8.40 8.32 1dj3B1 ASP 132 HA -0.02 -0.01 0.43 -0.75 4.63 4.27 1dj3B1 ASP 132 HB2 0.00 0.02 0.08 -0.04 2.71 2.77 1dj3B1 ASP 132 HB3 -0.02 0.11 0.01 -0.04 2.70 2.76 1dj3B1 GLY 133 H -0.07 0.40 -0.29 -0.55 8.43 7.92 1dj3B1 GLY 133 HA2 -0.04 0.01 0.31 -0.51 4.01 3.78 1dj3B1 GLY 133 HA3 -0.05 0.06 0.27 -0.51 4.01 3.77 1dj3B1 LEU 134 H -0.24 0.48 -0.13 -0.55 8.37 7.94 1dj3B1 LEU 134 HA -0.18 0.01 0.45 -0.75 4.35 3.87 1dj3B1 LEU 134 HB2 -1.04 0.12 0.17 -0.04 1.64 0.85 1dj3B1 LEU 134 HB3 -0.94 -0.06 0.02 -0.04 1.64 0.62 1dj3B1 LEU 134 HG -0.24 0.22 0.09 -0.04 1.64 1.67 1dj3B1 LEU 134 HD13 -0.31 -0.02 -0.10 -0.04 0.93 0.46 1dj3B1 LEU 134 HD23 -0.09 -0.02 0.04 -0.04 0.89 0.78 1dj3B1 ARG 135 H -0.19 0.45 -0.32 -0.55 8.46 7.86 1dj3B1 ARG 135 HA 0.15 0.03 0.40 -0.75 4.34 4.16 1dj3B1 ARG 135 HB2 -0.01 0.32 0.22 -0.04 1.90 2.38 1dj3B1 ARG 135 HB3 0.03 -0.06 -0.03 -0.04 1.80 1.70 1dj3B1 ARG 135 HG2 0.21 0.07 0.04 -0.04 1.67 1.94 1dj3B1 ARG 135 HG3 0.09 -0.07 0.02 -0.04 1.67 1.67 1dj3B1 ARG 135 HD2 0.09 -0.02 0.00 -0.04 3.22 3.25 1dj3B1 ARG 135 HD3 0.22 0.00 0.04 -0.04 3.22 3.44 1dj3B1 GLU 136 H -0.05 0.36 -0.08 -0.55 8.60 8.29 1dj3B1 GLU 136 HA -0.05 -0.03 0.58 -0.75 4.29 4.04 1dj3B1 GLU 136 HB2 -0.06 0.12 0.08 -0.04 2.09 2.19 1dj3B1 GLU 136 HB3 -0.09 -0.09 0.10 -0.04 1.99 1.87 1dj3B1 GLU 136 HG2 -0.03 0.20 0.10 -0.04 2.34 2.57 1dj3B1 GLU 136 HG3 -0.03 -0.00 0.01 -0.04 2.34 2.27 1dj3B1 ALA 137 H -0.05 0.41 -0.16 -0.55 8.40 8.05 1dj3B1 ALA 137 HA -0.05 0.01 0.36 -0.75 4.34 3.91 1dj3B1 ALA 137 HB3 -0.02 0.03 0.10 -0.04 1.41 1.47 1dj3B1 GLU 138 H 0.01 0.23 -0.36 -0.55 8.60 7.92 1dj3B1 GLU 138 HA 0.01 0.15 0.88 -0.75 4.29 4.58 1dj3B1 GLU 138 HB2 0.05 -0.05 0.08 -0.04 2.09 2.13 1dj3B1 GLU 138 HB3 0.07 -0.06 0.05 -0.04 1.99 2.00 1dj3B1 GLU 138 HG2 0.10 0.24 0.16 -0.04 2.34 2.80 1dj3B1 GLU 138 HG3 0.07 0.05 -0.02 -0.04 2.34 2.41 1dj3B1 LEU 139 H -0.02 0.14 -0.10 -0.55 8.37 7.85 1dj3B1 LEU 139 HA -0.01 0.05 0.43 -0.75 4.35 4.07 1dj3B1 LEU 139 HB2 -0.01 0.20 0.21 -0.04 1.64 2.00 1dj3B1 LEU 139 HB3 -0.05 -0.01 0.25 -0.04 1.64 1.80 1dj3B1 LEU 139 HG -0.03 -0.15 0.18 -0.04 1.64 1.60 1dj3B1 LEU 139 HD13 -0.03 0.01 0.02 -0.04 0.93 0.89 1dj3B1 LEU 139 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 1dj3B1 ALA 140 H -0.03 0.09 0.13 -0.55 8.40 8.05 1dj3B1 ALA 140 HA -0.02 0.09 0.35 -0.75 4.34 4.00 1dj3B1 ALA 140 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.41 1dj3B1 ASN 141 H -0.11 -0.17 -1.37 -0.55 8.53 6.34 1dj3B1 ASN 141 HA -0.31 0.20 0.25 -0.75 4.76 4.14 1dj3B1 ASN 141 HB2 -0.14 0.06 -0.44 -0.04 2.88 2.31 1dj3B1 ASN 141 HB3 -0.39 -0.06 0.29 -0.04 2.79 2.59 1dj3B1 ASN 141 HD21 0.20 -0.07 -0.00 -0.04 7.03 7.12 1dj3B1 ASN 141 HD22 0.09 -0.02 -0.02 -0.04 7.74 7.75 1dj3B1 SER 142 H -0.19 0.03 0.06 -0.55 8.46 7.82 1dj3B1 SER 142 HA -0.08 0.05 0.46 -0.75 4.49 4.17 1dj3B1 SER 142 HB2 -0.01 0.01 0.07 -0.04 3.95 3.98 1dj3B1 SER 142 HB3 -0.05 -0.03 0.10 -0.04 3.93 3.91 1dj3B1 PHE 143 H 0.09 0.09 0.14 -0.55 8.34 8.10 1dj3B1 PHE 143 HA 0.02 0.34 1.36 -0.75 4.62 5.59 1dj3B1 PHE 143 HB2 0.01 0.03 0.00 -0.04 3.15 3.15 1dj3B1 PHE 143 HB3 0.01 -0.01 -0.04 -0.04 3.06 2.98 1dj3B1 PHE 143 HD2 0.01 -0.18 0.07 -0.04 7.28 7.15 1dj3B1 PHE 143 HE2 0.01 -0.02 0.00 -0.04 7.38 7.33 1dj3B1 PHE 143 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 1dj3B1 ILE 144 H 0.61 0.14 0.10 -0.55 8.25 8.55 1dj3B1 ILE 144 HA 0.14 -0.07 0.38 -0.75 4.18 3.88 1dj3B1 ILE 144 HB 0.05 0.06 0.06 -0.04 1.89 2.01 1dj3B1 ILE 144 HG12 -0.06 -0.05 -0.05 -0.04 1.49 1.30 1dj3B1 ILE 144 HG13 -0.11 0.04 0.00 -0.04 1.21 1.10 1dj3B1 ILE 144 HG23 0.01 -0.00 -0.03 -0.04 0.93 0.87 1dj3B1 ILE 144 HD13 -0.22 0.01 0.07 -0.04 0.88 0.70 1dj3B1 GLY 145 H 0.08 0.11 -0.07 -0.55 8.43 8.01 1dj3B1 GLY 145 HA2 0.05 -0.01 0.37 -0.51 4.01 3.91 1dj3B1 GLY 145 HA3 0.06 0.20 0.58 -0.51 4.01 4.34 1dj3B1 THR 146 H 0.04 0.21 0.06 -0.55 8.28 8.04 1dj3B1 THR 146 HA 0.03 0.18 0.58 -0.75 4.39 4.42 1dj3B1 THR 146 HB 0.02 -0.02 0.22 -0.04 4.32 4.51 1dj3B1 THR 146 HG23 0.03 0.02 0.02 -0.04 1.22 1.25 1dj3B1 THR 147 H 0.03 0.40 -0.98 -0.55 8.28 7.18 1dj3B1 THR 147 HA 0.02 0.08 0.44 -0.75 4.39 4.18 1dj3B1 THR 147 HB 0.03 -0.03 0.18 -0.04 4.32 4.45 1dj3B1 THR 147 HG23 0.04 0.00 -0.02 -0.04 1.22 1.20 1dj3B1 LYS 148 H 0.01 0.73 -0.25 -0.55 8.42 8.35 1dj3B1 LYS 148 HA -0.01 0.15 0.39 -0.75 4.32 4.10 1dj3B1 LYS 148 HB2 -0.00 -0.00 0.07 -0.04 1.87 1.89 1dj3B1 LYS 148 HB3 -0.01 0.00 0.13 -0.04 1.79 1.87 1dj3B1 LYS 148 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.26 1dj3B1 LYS 148 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 1dj3B1 LYS 148 HD2 -0.00 0.03 -0.15 -0.04 1.69 1.52 1dj3B1 LYS 148 HD3 0.01 0.02 -0.06 -0.04 1.68 1.62 1dj3B1 LYS 148 HE2 -0.01 0.20 0.03 -0.04 2.99 3.17 1dj3B1 LYS 148 HE3 -0.02 -0.04 0.05 -0.04 2.99 2.94 1dj3B1 ARG 149 H 0.00 0.26 -0.97 -0.55 8.46 7.19 1dj3B1 ARG 149 HA -0.04 0.02 0.50 -0.75 4.34 4.07 1dj3B1 ARG 149 HB2 0.01 -0.16 0.06 -0.04 1.90 1.76 1dj3B1 ARG 149 HB3 0.00 0.07 0.06 -0.04 1.80 1.89 1dj3B1 ARG 149 HG2 0.02 0.03 0.01 -0.04 1.67 1.69 1dj3B1 ARG 149 HG3 0.01 0.09 0.15 -0.04 1.67 1.89 1dj3B1 ARG 149 HD2 0.04 0.00 0.05 -0.04 3.22 3.26 1dj3B1 ARG 149 HD3 0.03 0.11 0.06 -0.04 3.22 3.38 1dj3B1 GLY 150 H -0.06 0.22 0.12 -0.55 8.43 8.16 1dj3B1 GLY 150 HA2 0.01 0.20 0.25 -0.51 4.01 3.96 1dj3B1 GLY 150 HA3 0.02 -0.07 0.01 -0.51 4.01 3.45 1dj3B1 ILE 151 H -0.00 0.36 -0.93 -0.55 8.25 7.13 1dj3B1 ILE 151 HA -0.05 0.03 0.34 -0.75 4.18 3.74 1dj3B1 ILE 151 HB 0.06 0.09 0.11 -0.04 1.89 2.11 1dj3B1 ILE 151 HG12 0.01 -0.02 -0.09 -0.04 1.49 1.35 1dj3B1 ILE 151 HG13 0.05 0.02 0.00 -0.04 1.21 1.25 1dj3B1 ILE 151 HG23 0.21 0.01 -0.12 -0.04 0.93 0.99 1dj3B1 ILE 151 HD13 0.00 -0.03 -0.07 -0.04 0.88 0.74 1dj3B1 GLY 152 H 0.04 0.22 0.02 -0.55 8.43 8.17 1dj3B1 GLY 152 HA2 0.09 0.02 0.36 -0.51 4.01 3.97 1dj3B1 GLY 152 HA3 0.04 0.14 0.32 -0.51 4.01 4.01 1dj3B1 PRO 153 HA 0.08 0.09 0.43 -0.51 4.44 4.53 1dj3B1 PRO 153 HB2 0.19 -0.00 0.03 -0.04 2.28 2.46 1dj3B1 PRO 153 HB3 0.13 0.04 0.05 -0.04 2.02 2.20 1dj3B1 PRO 153 HG2 0.04 0.08 0.02 -0.04 2.03 2.14 1dj3B1 PRO 153 HG3 0.06 0.10 -0.00 -0.04 2.03 2.14 1dj3B1 PRO 153 HD2 0.03 -0.02 -0.24 -0.04 3.68 3.41 1dj3B1 PRO 153 HD3 0.03 0.12 0.09 -0.04 3.65 3.86 1dj3B1 CYS 154 H -0.13 0.46 -0.31 -0.55 8.50 7.98 1dj3B1 CYS 154 HA -0.59 0.01 0.54 -0.75 4.58 3.79 1dj3B1 CYS 154 HB2 -0.62 0.02 0.11 -0.04 2.97 2.43 1dj3B1 CYS 154 HB3 -0.39 0.09 0.09 -0.04 2.97 2.72 1dj3B1 TYR 155 H -0.04 0.55 -0.01 -0.55 8.29 8.24 1dj3B1 TYR 155 HA -0.14 0.06 0.50 -0.75 4.56 4.23 1dj3B1 TYR 155 HB2 -0.05 0.11 0.12 -0.04 3.06 3.20 1dj3B1 TYR 155 HB3 -0.06 0.06 0.02 -0.04 2.98 2.95 1dj3B1 TYR 155 HD2 -0.09 0.03 -0.04 -0.04 7.15 7.01 1dj3B1 TYR 155 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.74 1dj3B1 SER 156 H 0.05 0.22 -0.51 -0.55 8.46 7.68 1dj3B1 SER 156 HA 0.04 0.08 0.52 -0.75 4.49 4.37 1dj3B1 SER 156 HB2 0.05 0.04 0.08 -0.04 3.95 4.08 1dj3B1 SER 156 HB3 0.06 0.20 0.22 -0.04 3.93 4.37 1dj3B1 SER 157 H 0.06 0.49 0.01 -0.55 8.46 8.47 1dj3B1 SER 157 HA 0.06 0.03 0.33 -0.75 4.49 4.15 1dj3B1 SER 157 HB2 0.13 0.20 0.23 -0.04 3.95 4.47 1dj3B1 SER 157 HB3 0.15 -0.10 0.04 -0.04 3.93 3.98 1dj3B1 LYS 158 H -0.04 0.38 -0.39 -0.55 8.42 7.81 1dj3B1 LYS 158 HA 0.02 0.01 0.43 -0.75 4.32 4.02 1dj3B1 LYS 158 HB2 -0.54 -0.02 0.11 -0.04 1.87 1.38 1dj3B1 LYS 158 HB3 -0.14 0.20 0.17 -0.04 1.79 1.98 1dj3B1 LYS 158 HG2 -0.18 0.03 -0.26 -0.04 1.46 1.01 1dj3B1 LYS 158 HG3 -1.04 -0.02 0.01 -0.04 1.46 0.37 1dj3B1 LYS 158 HD2 -0.45 -0.04 0.03 -0.04 1.69 1.18 1dj3B1 LYS 158 HD3 -0.00 -0.00 0.03 -0.04 1.68 1.66 1dj3B1 LYS 158 HE2 -0.05 -0.03 -0.01 -0.04 2.99 2.87 1dj3B1 LYS 158 HE3 -0.19 0.02 0.03 -0.04 2.99 2.81 1dj3B1 VAL 159 H -0.01 0.51 -0.04 -0.55 8.24 8.16 1dj3B1 VAL 159 HA -0.00 0.03 0.50 -0.75 4.13 3.90 1dj3B1 VAL 159 HB 0.01 0.06 0.26 -0.04 2.12 2.41 1dj3B1 VAL 159 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.80 1dj3B1 VAL 159 HG23 -0.00 -0.01 0.08 -0.04 0.95 0.98 1dj3B1 THR 160 H 0.02 0.60 -0.23 -0.55 8.28 8.13 1dj3B1 THR 160 HA 0.01 0.04 0.42 -0.75 4.39 4.11 1dj3B1 THR 160 HB 0.02 -0.03 0.12 -0.04 4.32 4.39 1dj3B1 THR 160 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.14 1dj3B1 ARG 161 H 0.04 0.23 -0.60 -0.55 8.46 7.58 1dj3B1 ARG 161 HA 0.08 0.06 0.38 -0.75 4.34 4.10 1dj3B1 ARG 161 HB2 0.02 0.19 0.15 -0.04 1.90 2.22 1dj3B1 ARG 161 HB3 0.03 -0.11 0.22 -0.04 1.80 1.90 1dj3B1 ARG 161 HG2 0.04 0.00 0.02 -0.04 1.67 1.69 1dj3B1 ARG 161 HG3 0.02 0.23 -0.39 -0.04 1.67 1.48 1dj3B1 ARG 161 HD2 0.02 -0.08 0.02 -0.04 3.22 3.13 1dj3B1 ARG 161 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.15 1dj3B1 ASN 162 H 0.04 0.21 -0.22 -0.55 8.53 8.01 1dj3B1 ASN 162 HA 0.01 0.23 0.91 -0.75 4.76 5.15 1dj3B1 ASN 162 HB2 -0.01 -0.07 0.09 -0.04 2.88 2.85 1dj3B1 ASN 162 HB3 -0.00 0.09 -0.06 -0.04 2.79 2.78 1dj3B1 ASN 162 HD21 -0.02 -0.05 -0.04 -0.04 7.03 6.88 1dj3B1 ASN 162 HD22 -0.02 0.03 -0.05 -0.04 7.74 7.66 1dj3B1 GLY 163 H 0.10 0.22 -0.12 -0.55 8.43 8.08 1dj3B1 GLY 163 HA2 0.12 0.03 0.61 -0.51 4.01 4.27 1dj3B1 GLY 163 HA3 0.18 -0.02 0.19 -0.51 4.01 3.86 1dj3B1 LEU 164 H 0.23 0.05 0.19 -0.55 8.37 8.29 1dj3B1 LEU 164 HA -0.00 0.27 0.86 -0.75 4.35 4.72 1dj3B1 LEU 164 HB2 0.31 -0.09 0.07 -0.04 1.64 1.88 1dj3B1 LEU 164 HB3 0.09 0.02 0.08 -0.04 1.64 1.79 1dj3B1 LEU 164 HG -0.10 0.13 -0.16 -0.04 1.64 1.47 1dj3B1 LEU 164 HD13 -0.10 -0.00 -0.03 -0.04 0.93 0.76 1dj3B1 LEU 164 HD23 -0.59 -0.02 -0.10 -0.04 0.89 0.14 1dj3B1 ARG 165 H -0.02 0.13 0.17 -0.55 8.46 8.19 1dj3B1 ARG 165 HA -0.18 0.21 0.86 -0.75 4.34 4.48 1dj3B1 ARG 165 HB2 -0.11 -0.12 0.03 -0.04 1.90 1.66 1dj3B1 ARG 165 HB3 -0.17 0.13 -0.04 -0.04 1.80 1.67 1dj3B1 ARG 165 HG2 -1.17 0.05 -0.32 -0.04 1.67 0.18 1dj3B1 ARG 165 HG3 -0.36 -0.01 -0.28 -0.04 1.67 0.98 1dj3B1 ARG 165 HD2 -0.23 0.20 -0.07 -0.04 3.22 3.09 1dj3B1 ARG 165 HD3 -0.28 0.04 -0.07 -0.04 3.22 2.88 1dj3B1 VAL 166 H -0.07 0.69 0.15 -0.55 8.24 8.47 1dj3B1 VAL 166 HA 0.01 -0.03 0.38 -0.75 4.13 3.73 1dj3B1 VAL 166 HB -0.03 0.05 0.23 -0.04 2.12 2.33 1dj3B1 VAL 166 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.75 1dj3B1 VAL 166 HG23 -0.09 0.09 -0.01 -0.04 0.95 0.90 1dj3B1 CYS 167 H 0.01 0.39 -0.09 -0.55 8.50 8.26 1dj3B1 CYS 167 HA 0.04 0.07 0.44 -0.75 4.58 4.39 1dj3B1 CYS 167 HB2 0.09 0.00 0.03 -0.04 2.97 3.05 1dj3B1 CYS 167 HB3 0.04 -0.01 0.07 -0.04 2.97 3.02 1dj3B1 ASP 168 H 0.10 0.35 -0.34 -0.55 8.40 7.96 1dj3B1 ASP 168 HA 0.22 0.06 0.35 -0.75 4.63 4.51 1dj3B1 ASP 168 HB2 0.24 0.23 0.10 -0.04 2.71 3.23 1dj3B1 ASP 168 HB3 0.33 -0.04 0.00 -0.04 2.70 2.95 1dj3B1 LEU 169 H 0.13 0.44 -0.36 -0.55 8.37 8.04 1dj3B1 LEU 169 HA -0.02 0.02 0.39 -0.75 4.35 3.99 1dj3B1 LEU 169 HB2 0.05 0.18 0.04 -0.04 1.64 1.87 1dj3B1 LEU 169 HB3 0.03 -0.03 0.11 -0.04 1.64 1.71 1dj3B1 LEU 169 HG 0.16 0.04 0.02 -0.04 1.64 1.82 1dj3B1 LEU 169 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.97 1dj3B1 LEU 169 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.78 1dj3B1 ARG 170 H -0.00 0.44 -0.45 -0.55 8.46 7.89 1dj3B1 ARG 170 HA -0.12 0.13 0.64 -0.75 4.34 4.23 1dj3B1 ARG 170 HB2 -0.25 0.21 0.11 -0.04 1.90 1.93 1dj3B1 ARG 170 HB3 -0.36 -0.04 0.12 -0.04 1.80 1.47 1dj3B1 ARG 170 HG2 -0.06 0.03 0.02 -0.04 1.67 1.61 1dj3B1 ARG 170 HG3 -0.03 -0.02 -0.03 -0.04 1.67 1.55 1dj3B1 ARG 170 HD2 -0.00 -0.04 0.04 -0.04 3.22 3.18 1dj3B1 ARG 170 HD3 -0.05 -0.02 0.02 -0.04 3.22 3.14 1dj3B1 HIS 171 H 0.05 0.43 -0.49 -0.55 8.41 7.86 1dj3B1 HIS 171 HA 0.05 0.15 0.82 -0.75 4.63 4.89 1dj3B1 HIS 171 HB2 0.08 0.04 0.20 -0.04 3.26 3.53 1dj3B1 HIS 171 HB3 0.05 -0.11 0.16 -0.04 3.20 3.26 1dj3B1 HIS 171 HD2 0.05 0.06 -0.10 -0.04 6.97 6.94 1dj3B1 HIS 171 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 1dj3B1 MET 172 H 0.04 0.32 -0.12 -0.55 8.47 8.17 1dj3B1 MET 172 HA 0.15 0.08 0.47 -0.75 4.52 4.47 1dj3B1 MET 172 HB2 0.02 0.02 0.02 -0.04 2.15 2.18 1dj3B1 MET 172 HB3 0.01 -0.01 0.06 -0.04 2.03 2.05 1dj3B1 MET 172 HG2 -0.03 0.14 0.03 -0.04 2.63 2.73 1dj3B1 MET 172 HG3 -0.05 0.01 0.08 -0.04 2.56 2.56 1dj3B1 MET 172 HE3 -0.31 -0.05 -0.07 -0.04 2.10 1.63 1dj3B1 ASP 173 H 0.11 0.08 -0.40 -0.55 8.40 7.65 1dj3B1 ASP 173 HA 0.07 0.09 0.40 -0.75 4.63 4.44 1dj3B1 ASP 173 HB2 0.08 -0.02 0.05 -0.04 2.71 2.78 1dj3B1 ASP 173 HB3 0.06 0.05 0.03 -0.04 2.70 2.80 1dj3B1 THR 174 H 0.13 0.21 -0.11 -0.55 8.28 7.96 1dj3B1 THR 174 HA 0.05 0.11 0.63 -0.75 4.39 4.43 1dj3B1 THR 174 HB 0.02 0.01 0.05 -0.04 4.32 4.36 1dj3B1 THR 174 HG23 0.02 0.00 -0.02 -0.04 1.22 1.18 1dj3B1 PHE 175 H 0.25 0.27 -0.26 -0.55 8.34 8.05 1dj3B1 PHE 175 HA 0.04 0.03 0.34 -0.75 4.62 4.27 1dj3B1 PHE 175 HB2 0.07 0.24 0.06 -0.04 3.15 3.48 1dj3B1 PHE 175 HB3 0.05 0.09 0.12 -0.04 3.06 3.27 1dj3B1 PHE 175 HD2 0.05 0.04 -0.30 -0.04 7.28 7.02 1dj3B1 PHE 175 HE2 0.05 -0.02 -0.12 -0.04 7.38 7.25 1dj3B1 PHE 175 HZ -0.02 -0.06 -0.05 -0.04 7.32 7.15 1dj3B1 GLY 176 H 0.17 0.37 -0.39 -0.55 8.43 8.04 1dj3B1 GLY 176 HA2 0.08 0.01 0.39 -0.51 4.01 3.99 1dj3B1 GLY 176 HA3 0.06 0.12 0.29 -0.51 4.01 3.97 1dj3B1 ASP 177 H 0.00 0.24 -0.06 -0.55 8.40 8.04 1dj3B1 ASP 177 HA -0.04 0.02 0.54 -0.75 4.63 4.39 1dj3B1 ASP 177 HB2 -0.02 0.02 0.14 -0.04 2.71 2.82 1dj3B1 ASP 177 HB3 -0.00 -0.01 0.11 -0.04 2.70 2.75 1dj3B1 LYS 178 H -0.12 0.26 -0.68 -0.55 8.42 7.31 1dj3B1 LYS 178 HA -0.09 0.17 0.78 -0.75 4.32 4.43 1dj3B1 LYS 178 HB2 -0.23 0.04 0.07 -0.04 1.87 1.71 1dj3B1 LYS 178 HB3 -0.15 -0.02 -0.02 -0.04 1.79 1.56 1dj3B1 LYS 178 HG2 -0.05 0.01 -0.04 -0.04 1.46 1.34 1dj3B1 LYS 178 HG3 -0.04 0.16 -0.10 -0.04 1.46 1.44 1dj3B1 LYS 178 HD2 0.02 -0.09 -0.24 -0.04 1.69 1.34 1dj3B1 LYS 178 HD3 -0.03 -0.06 -0.11 -0.04 1.68 1.45 1dj3B1 LYS 178 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.90 1dj3B1 LYS 178 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 1dj3B1 LEU 179 H -0.30 0.46 0.05 -0.55 8.37 8.03 1dj3B1 LEU 179 HA -0.35 0.09 0.70 -0.75 4.35 4.04 1dj3B1 LEU 179 HB2 -0.86 0.05 0.11 -0.04 1.64 0.91 1dj3B1 LEU 179 HB3 -0.33 0.12 0.19 -0.04 1.64 1.59 1dj3B1 LEU 179 HG -0.32 -0.05 -0.19 -0.04 1.64 1.04 1dj3B1 LEU 179 HD13 -0.84 -0.03 0.05 -0.04 0.93 0.06 1dj3B1 LEU 179 HD23 -0.04 -0.01 -0.07 -0.04 0.89 0.73 1dj3B1 ASP 180 H -0.17 0.52 0.09 -0.55 8.40 8.29 1dj3B1 ASP 180 HA -0.28 -0.01 0.44 -0.75 4.63 4.02 1dj3B1 ASP 180 HB2 -0.09 -0.02 0.08 -0.04 2.71 2.63 1dj3B1 ASP 180 HB3 -0.10 0.11 0.13 -0.04 2.70 2.80 1dj3B1 VAL 181 H -0.10 0.21 -0.67 -0.55 8.24 7.13 1dj3B1 VAL 181 HA -0.07 0.06 0.31 -0.75 4.13 3.68 1dj3B1 VAL 181 HB -0.06 0.11 0.07 -0.04 2.12 2.20 1dj3B1 VAL 181 HG13 -0.07 0.10 0.01 -0.04 0.97 0.97 1dj3B1 VAL 181 HG23 -0.04 -0.00 -0.02 -0.04 0.95 0.85 1dj3B1 LEU 182 H -0.08 0.33 -0.15 -0.55 8.37 7.92 1dj3B1 LEU 182 HA -0.10 0.13 0.68 -0.75 4.35 4.30 1dj3B1 LEU 182 HB2 -0.16 -0.08 0.09 -0.04 1.64 1.45 1dj3B1 LEU 182 HB3 -0.07 0.15 0.05 -0.04 1.64 1.72 1dj3B1 LEU 182 HG -0.21 -0.03 -0.07 -0.04 1.64 1.29 1dj3B1 LEU 182 HD13 -0.06 -0.03 0.05 -0.04 0.93 0.84 1dj3B1 LEU 182 HD23 -0.13 0.02 0.17 -0.04 0.89 0.91 1dj3B1 PHE 183 H 0.01 0.28 -0.43 -0.55 8.34 7.65 1dj3B1 PHE 183 HA -0.23 -0.00 0.52 -0.75 4.62 4.16 1dj3B1 PHE 183 HB2 -0.43 0.08 0.19 -0.04 3.15 2.95 1dj3B1 PHE 183 HB3 -0.78 0.01 -0.10 -0.04 3.06 2.15 1dj3B1 PHE 183 HD2 0.01 0.19 -0.03 -0.04 7.28 7.41 1dj3B1 PHE 183 HE2 -0.06 -0.04 -0.04 -0.04 7.38 7.20 1dj3B1 PHE 183 HZ 0.07 -0.07 -0.00 -0.04 7.32 7.28 1dj3B1 GLU 184 H -0.17 0.63 -0.06 -0.55 8.60 8.45 1dj3B1 GLU 184 HA -0.04 0.06 0.40 -0.75 4.29 3.95 1dj3B1 GLU 184 HB2 -0.12 0.00 0.08 -0.04 2.09 2.02 1dj3B1 GLU 184 HB3 -0.07 0.15 0.14 -0.04 1.99 2.17 1dj3B1 GLU 184 HG2 0.00 0.01 -0.18 -0.04 2.34 2.14 1dj3B1 GLU 184 HG3 0.06 -0.01 0.01 -0.04 2.34 2.36 1dj3B1 ASP 185 H -0.10 0.29 -0.29 -0.55 8.40 7.76 1dj3B1 ASP 185 HA -0.05 0.07 0.36 -0.75 4.63 4.25 1dj3B1 ASP 185 HB2 -0.07 0.13 0.16 -0.04 2.71 2.89 1dj3B1 ASP 185 HB3 -0.12 0.00 0.18 -0.04 2.70 2.72 1dj3B1 ALA 186 H -0.22 0.45 -0.18 -0.55 8.40 7.90 1dj3B1 ALA 186 HA -0.12 -0.02 0.29 -0.75 4.34 3.74 1dj3B1 ALA 186 HB3 -0.61 0.01 0.05 -0.04 1.41 0.82 1dj3B1 ALA 187 H -0.03 0.30 -0.55 -0.55 8.40 7.57 1dj3B1 ALA 187 HA 0.36 0.10 0.41 -0.75 4.34 4.46 1dj3B1 ALA 187 HB3 0.35 0.01 -0.06 -0.04 1.41 1.67 1dj3B1 ALA 188 H 0.02 0.41 -0.12 -0.55 8.40 8.17 1dj3B1 ALA 188 HA 0.03 -0.00 0.38 -0.75 4.34 3.99 1dj3B1 ALA 188 HB3 -0.02 -0.00 0.09 -0.04 1.41 1.45 1dj3B1 ARG 189 H -0.08 0.25 -0.38 -0.55 8.46 7.70 1dj3B1 ARG 189 HA -0.21 0.02 0.47 -0.75 4.34 3.87 1dj3B1 ARG 189 HB2 -0.24 -0.04 0.02 -0.04 1.90 1.60 1dj3B1 ARG 189 HB3 -0.30 0.06 0.16 -0.04 1.80 1.68 1dj3B1 ARG 189 HG2 -0.80 -0.08 -0.04 -0.04 1.67 0.71 1dj3B1 ARG 189 HG3 -1.66 0.00 -0.25 -0.04 1.67 -0.28 1dj3B1 ARG 189 HD2 -0.34 0.05 0.00 -0.04 3.22 2.89 1dj3B1 ARG 189 HD3 -0.28 -0.03 -0.03 -0.04 3.22 2.85 1dj3B1 PHE 190 H 0.02 0.42 0.09 -0.55 8.34 8.32 1dj3B1 PHE 190 HA 0.02 0.10 0.76 -0.75 4.62 4.74 1dj3B1 PHE 190 HB2 0.04 0.05 -0.01 -0.04 3.15 3.19 1dj3B1 PHE 190 HB3 0.04 -0.15 -0.01 -0.04 3.06 2.89 1dj3B1 PHE 190 HD2 -0.06 0.07 0.01 -0.04 7.28 7.26 1dj3B1 PHE 190 HE2 -0.05 -0.01 -0.09 -0.04 7.38 7.19 1dj3B1 PHE 190 HZ -0.04 -0.02 -0.05 -0.04 7.32 7.17 1dj3B1 GLU 191 H 0.15 0.14 0.17 -0.55 8.60 8.52 1dj3B1 GLU 191 HA 0.11 0.26 0.52 -0.75 4.29 4.43 1dj3B1 GLU 191 HB2 0.07 -0.02 0.10 -0.04 2.09 2.19 1dj3B1 GLU 191 HB3 0.06 0.08 0.11 -0.04 1.99 2.19 1dj3B1 GLU 191 HG2 0.09 -0.01 0.10 -0.04 2.34 2.48 1dj3B1 GLU 191 HG3 0.09 -0.02 -0.18 -0.04 2.34 2.19 1dj3B1 GLY 192 H 0.20 0.03 -0.26 -0.55 8.43 7.85 1dj3B1 GLY 192 HA2 0.08 0.11 0.50 -0.51 4.01 4.19 1dj3B1 GLY 192 HA3 0.10 -0.00 0.30 -0.51 4.01 3.89 1dj3B1 PHE 193 H 0.21 0.48 -1.10 -0.55 8.34 7.37 1dj3B1 PHE 193 HA 0.06 -0.08 0.51 -0.75 4.62 4.35 1dj3B1 PHE 193 HB2 0.06 -0.00 -0.33 -0.04 3.15 2.84 1dj3B1 PHE 193 HB3 0.11 0.26 -0.06 -0.04 3.06 3.33 1dj3B1 PHE 193 HD2 0.04 0.10 -0.17 -0.04 7.28 7.21 1dj3B1 PHE 193 HE2 0.03 0.02 -0.03 -0.04 7.38 7.36 1dj3B1 PHE 193 HZ -0.22 -0.08 -0.00 -0.04 7.32 6.97 1dj3B1 LYS 194 H -0.32 -0.03 0.08 -0.55 8.42 7.60 1dj3B1 LYS 194 HA 0.08 0.39 1.03 -0.75 4.32 5.06 1dj3B1 LYS 194 HB2 -0.07 -0.08 0.02 -0.04 1.87 1.69 1dj3B1 LYS 194 HB3 -0.05 -0.04 -0.14 -0.04 1.79 1.53 1dj3B1 LYS 194 HG2 0.02 0.11 -0.13 -0.04 1.46 1.42 1dj3B1 LYS 194 HG3 -0.01 -0.04 -0.03 -0.04 1.46 1.34 1dj3B1 LYS 194 HD2 0.01 -0.07 0.03 -0.04 1.69 1.61 1dj3B1 LYS 194 HD3 0.05 0.11 0.12 -0.04 1.68 1.93 1dj3B1 LYS 194 HE2 0.04 0.08 0.01 -0.04 2.99 3.08 1dj3B1 LYS 194 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 1dj3B1 TYR 195 H -0.48 -0.06 0.03 -0.55 8.29 7.24 1dj3B1 TYR 195 HA -0.08 -0.09 0.35 -0.75 4.56 3.99 1dj3B1 TYR 195 HB2 0.53 0.03 -0.13 -0.04 3.06 3.44 1dj3B1 TYR 195 HB3 0.19 0.23 -0.38 -0.04 2.98 2.97 1dj3B1 TYR 195 HD2 0.16 0.02 -0.08 -0.04 7.15 7.21 1dj3B1 TYR 195 HE2 -0.08 -0.03 -0.06 -0.04 6.85 6.64 1dj3B1 SER 196 H -0.09 0.03 0.09 -0.55 8.46 7.94 1dj3B1 SER 196 HA -0.23 0.26 0.63 -0.75 4.49 4.39 1dj3B1 SER 196 HB2 -0.10 0.13 0.10 -0.04 3.95 4.05 1dj3B1 SER 196 HB3 -0.09 -0.20 0.16 -0.04 3.93 3.77 1dj3B1 LYS 197 H -0.26 0.28 0.20 -0.55 8.42 8.08 1dj3B1 LYS 197 HA -0.35 0.13 0.48 -0.75 4.32 3.83 1dj3B1 LYS 197 HB2 -0.19 0.09 0.16 -0.04 1.87 1.89 1dj3B1 LYS 197 HB3 -0.11 0.01 0.02 -0.04 1.79 1.67 1dj3B1 LYS 197 HG2 -0.06 -0.04 0.06 -0.04 1.46 1.38 1dj3B1 LYS 197 HG3 -0.09 0.03 0.08 -0.04 1.46 1.44 1dj3B1 LYS 197 HD2 -0.06 0.04 0.03 -0.04 1.69 1.66 1dj3B1 LYS 197 HD3 -0.05 -0.00 0.01 -0.04 1.68 1.60 1dj3B1 LYS 197 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1dj3B1 LYS 197 HE3 -0.01 0.04 0.01 -0.04 2.99 2.98 1dj3B1 GLY 198 H -0.12 0.06 -0.21 -0.55 8.43 7.61 1dj3B1 GLY 198 HA2 -0.05 0.16 0.54 -0.51 4.01 4.16 1dj3B1 GLY 198 HA3 -0.05 0.11 0.24 -0.51 4.01 3.80 1dj3B1 MET 199 H -0.07 0.07 -0.24 -0.55 8.47 7.68 1dj3B1 MET 199 HA 0.02 0.10 0.50 -0.75 4.52 4.38 1dj3B1 MET 199 HB2 0.02 0.10 0.15 -0.04 2.15 2.37 1dj3B1 MET 199 HB3 0.11 0.01 0.03 -0.04 2.03 2.14 1dj3B1 MET 199 HG2 0.02 0.06 0.05 -0.04 2.63 2.72 1dj3B1 MET 199 HG3 -0.02 -0.05 0.06 -0.04 2.56 2.51 1dj3B1 MET 199 HE3 -0.07 -0.02 0.04 -0.04 2.10 2.00 1dj3B1 LEU 200 H -0.05 0.28 -0.45 -0.55 8.37 7.60 1dj3B1 LEU 200 HA -0.25 0.03 0.47 -0.75 4.35 3.84 1dj3B1 LEU 200 HB2 0.17 0.03 0.05 -0.04 1.64 1.84 1dj3B1 LEU 200 HB3 -0.02 0.19 0.10 -0.04 1.64 1.87 1dj3B1 LEU 200 HG -0.06 -0.02 -0.31 -0.04 1.64 1.22 1dj3B1 LEU 200 HD13 -0.35 -0.00 0.00 -0.04 0.93 0.54 1dj3B1 LEU 200 HD23 0.06 0.02 -0.03 -0.04 0.89 0.90 1dj3B1 LYS 201 H -0.03 0.32 -0.19 -0.55 8.42 7.97 1dj3B1 LYS 201 HA -0.00 0.03 0.39 -0.75 4.32 3.99 1dj3B1 LYS 201 HB2 -0.01 0.18 0.16 -0.04 1.87 2.15 1dj3B1 LYS 201 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.75 1dj3B1 LYS 201 HG2 -0.03 0.26 0.21 -0.04 1.46 1.86 1dj3B1 LYS 201 HG3 -0.02 -0.03 0.07 -0.04 1.46 1.44 1dj3B1 LYS 201 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.64 1dj3B1 LYS 201 HD3 -0.01 0.01 0.03 -0.04 1.68 1.67 1dj3B1 LYS 201 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1dj3B1 LYS 201 HE3 -0.00 -0.03 0.04 -0.04 2.99 2.96 1dj3B1 GLU 202 H 0.01 0.31 -0.36 -0.55 8.60 8.01 1dj3B1 GLU 202 HA 0.01 0.07 0.43 -0.75 4.29 4.04 1dj3B1 GLU 202 HB2 0.02 0.07 0.12 -0.04 2.09 2.25 1dj3B1 GLU 202 HB3 0.05 0.05 0.13 -0.04 1.99 2.19 1dj3B1 GLU 202 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1dj3B1 GLU 202 HG3 0.03 0.02 0.00 -0.04 2.34 2.35 1dj3B1 GLU 203 H 0.06 0.43 -0.05 -0.55 8.60 8.50 1dj3B1 GLU 203 HA 0.26 -0.05 0.36 -0.75 4.29 4.11 1dj3B1 GLU 203 HB2 -0.04 0.19 0.19 -0.04 2.09 2.38 1dj3B1 GLU 203 HB3 0.16 -0.05 -0.00 -0.04 1.99 2.07 1dj3B1 GLU 203 HG2 0.20 0.08 0.13 -0.04 2.34 2.72 1dj3B1 GLU 203 HG3 0.18 -0.01 0.04 -0.04 2.34 2.52 1dj3B1 VAL 204 H 0.07 0.49 -0.39 -0.55 8.24 7.87 1dj3B1 VAL 204 HA 0.20 0.01 0.47 -0.75 4.13 4.06 1dj3B1 VAL 204 HB 0.06 0.15 0.14 -0.04 2.12 2.42 1dj3B1 VAL 204 HG13 0.11 -0.01 -0.05 -0.04 0.97 0.97 1dj3B1 VAL 204 HG23 0.09 0.08 0.02 -0.04 0.95 1.09 1dj3B1 GLU 205 H 0.03 0.53 0.06 -0.55 8.60 8.68 1dj3B1 GLU 205 HA -0.01 0.03 0.48 -0.75 4.29 4.03 1dj3B1 GLU 205 HB2 -0.00 0.13 0.22 -0.04 2.09 2.39 1dj3B1 GLU 205 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.93 1dj3B1 GLU 205 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.31 1dj3B1 GLU 205 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.33 1dj3B1 ARG 206 H 0.03 0.54 -0.31 -0.55 8.46 8.17 1dj3B1 ARG 206 HA -0.25 0.09 0.56 -0.75 4.34 3.99 1dj3B1 ARG 206 HB2 -0.04 0.03 -0.03 -0.04 1.90 1.82 1dj3B1 ARG 206 HB3 0.09 0.06 0.15 -0.04 1.80 2.06 1dj3B1 ARG 206 HG2 -0.81 -0.04 -0.20 -0.04 1.67 0.59 1dj3B1 ARG 206 HG3 -0.38 0.02 0.01 -0.04 1.67 1.28 1dj3B1 ARG 206 HD2 0.05 0.01 -0.03 -0.04 3.22 3.20 1dj3B1 ARG 206 HD3 0.15 -0.04 0.00 -0.04 3.22 3.30 1dj3B1 TYR 207 H 0.25 0.62 0.07 -0.55 8.29 8.67 1dj3B1 TYR 207 HA 0.15 -0.02 0.55 -0.75 4.56 4.49 1dj3B1 TYR 207 HB2 -0.11 0.20 0.16 -0.04 3.06 3.27 1dj3B1 TYR 207 HB3 -0.16 -0.02 0.09 -0.04 2.98 2.85 1dj3B1 TYR 207 HD2 0.27 0.18 0.10 -0.04 7.15 7.66 1dj3B1 TYR 207 HE2 0.29 -0.06 0.03 -0.04 6.85 7.07 1dj3B1 LYS 208 H -0.03 0.26 -0.54 -0.55 8.42 7.55 1dj3B1 LYS 208 HA -0.06 0.07 0.58 -0.75 4.32 4.16 1dj3B1 LYS 208 HB2 -0.04 0.27 0.15 -0.04 1.87 2.21 1dj3B1 LYS 208 HB3 -0.04 0.08 0.08 -0.04 1.79 1.87 1dj3B1 LYS 208 HG2 -0.02 0.01 -0.04 -0.04 1.46 1.37 1dj3B1 LYS 208 HG3 -0.03 -0.03 0.09 -0.04 1.46 1.45 1dj3B1 LYS 208 HD2 -0.00 -0.03 -0.02 -0.04 1.69 1.59 1dj3B1 LYS 208 HD3 -0.00 0.00 -0.05 -0.04 1.68 1.59 1dj3B1 LYS 208 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.89 1dj3B1 LYS 208 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1dj3B1 LYS 209 H -0.12 0.32 -0.28 -0.55 8.42 7.79 1dj3B1 LYS 209 HA -0.04 0.09 0.55 -0.75 4.32 4.17 1dj3B1 LYS 209 HB2 -0.12 0.07 0.17 -0.04 1.87 1.94 1dj3B1 LYS 209 HB3 -0.28 0.17 0.20 -0.04 1.79 1.84 1dj3B1 LYS 209 HG2 -0.09 -0.04 -0.12 -0.04 1.46 1.16 1dj3B1 LYS 209 HG3 -0.07 -0.01 0.08 -0.04 1.46 1.42 1dj3B1 LYS 209 HD2 -0.09 -0.01 0.01 -0.04 1.69 1.56 1dj3B1 LYS 209 HD3 -0.11 0.01 0.04 -0.04 1.68 1.59 1dj3B1 LYS 209 HE2 -0.16 -0.03 0.02 -0.04 2.99 2.78 1dj3B1 LYS 209 HE3 -0.34 0.07 0.07 -0.04 2.99 2.76 1dj3B1 PHE 210 H -0.07 0.31 -0.05 -0.55 8.34 7.98 1dj3B1 PHE 210 HA -0.01 0.06 0.48 -0.75 4.62 4.38 1dj3B1 PHE 210 HB2 -0.02 -0.01 0.19 -0.04 3.15 3.26 1dj3B1 PHE 210 HB3 0.17 -0.03 -0.04 -0.04 3.06 3.12 1dj3B1 PHE 210 HD2 -0.56 -0.01 -0.03 -0.04 7.28 6.63 1dj3B1 PHE 210 HE2 -0.24 -0.02 -0.04 -0.04 7.38 7.05 1dj3B1 PHE 210 HZ -0.06 -0.01 -0.01 -0.04 7.32 7.20 1dj3B1 ALA 211 H 0.14 0.48 -0.35 -0.55 8.40 8.13 1dj3B1 ALA 211 HA 0.14 -0.04 0.39 -0.75 4.34 4.08 1dj3B1 ALA 211 HB3 0.02 0.07 0.14 -0.04 1.41 1.60 1dj3B1 GLU 212 H 0.06 0.23 -0.52 -0.55 8.60 7.82 1dj3B1 GLU 212 HA 0.03 0.05 0.46 -0.75 4.29 4.08 1dj3B1 GLU 212 HB2 0.00 0.02 0.15 -0.04 2.09 2.22 1dj3B1 GLU 212 HB3 0.01 0.23 0.19 -0.04 1.99 2.38 1dj3B1 GLU 212 HG2 0.00 -0.00 -0.03 -0.04 2.34 2.27 1dj3B1 GLU 212 HG3 -0.01 -0.03 0.04 -0.04 2.34 2.30 1dj3B1 ARG 213 H 0.07 0.27 -0.13 -0.55 8.46 8.12 1dj3B1 ARG 213 HA 0.05 0.09 0.50 -0.75 4.34 4.22 1dj3B1 ARG 213 HB2 -0.21 0.04 0.20 -0.04 1.90 1.89 1dj3B1 ARG 213 HB3 -0.37 -0.04 -0.04 -0.04 1.80 1.31 1dj3B1 ARG 213 HG2 -0.09 0.01 0.02 -0.04 1.67 1.56 1dj3B1 ARG 213 HG3 -0.29 -0.04 0.03 -0.04 1.67 1.33 1dj3B1 ARG 213 HD2 -0.01 0.04 0.06 -0.04 3.22 3.26 1dj3B1 ARG 213 HD3 -0.08 -0.01 0.01 -0.04 3.22 3.10 1dj3B1 LEU 214 H 0.38 0.60 0.00 -0.55 8.37 8.81 1dj3B1 LEU 214 HA 0.75 0.04 0.50 -0.75 4.35 4.89 1dj3B1 LEU 214 HB2 0.35 -0.06 0.06 -0.04 1.64 1.95 1dj3B1 LEU 214 HB3 0.22 0.07 0.04 -0.04 1.64 1.94 1dj3B1 LEU 214 HG 0.07 0.01 -0.15 -0.04 1.64 1.52 1dj3B1 LEU 214 HD13 -0.27 -0.02 -0.01 -0.04 0.93 0.60 1dj3B1 LEU 214 HD23 -0.10 -0.02 -0.06 -0.04 0.89 0.67 1dj3B1 GLU 215 H 0.15 0.38 -0.36 -0.55 8.60 8.22 1dj3B1 GLU 215 HA 0.07 -0.07 0.35 -0.75 4.29 3.88 1dj3B1 GLU 215 HB2 0.05 0.24 0.18 -0.04 2.09 2.53 1dj3B1 GLU 215 HB3 0.02 0.00 0.02 -0.04 1.99 1.98 1dj3B1 GLU 215 HG2 0.02 -0.01 0.05 -0.04 2.34 2.36 1dj3B1 GLU 215 HG3 0.01 -0.04 0.03 -0.04 2.34 2.30 1dj3B1 PRO 216 HA -0.07 0.08 0.48 -0.51 4.44 4.42 1dj3B1 PRO 216 HB2 -0.31 -0.03 0.04 -0.04 2.28 1.94 1dj3B1 PRO 216 HB3 -0.13 -0.02 0.11 -0.04 2.02 1.94 1dj3B1 PRO 216 HG2 -0.53 0.02 -0.01 -0.04 2.03 1.47 1dj3B1 PRO 216 HG3 -0.18 -0.01 0.07 -0.04 2.03 1.86 1dj3B1 PRO 216 HD2 0.08 0.12 -0.54 -0.04 3.68 3.29 1dj3B1 PRO 216 HD3 -0.02 0.11 0.06 -0.04 3.65 3.77 1dj3B1 PHE 217 H 0.11 0.44 -0.34 -0.55 8.34 7.99 1dj3B1 PHE 217 HA 0.05 0.17 0.77 -0.75 4.62 4.85 1dj3B1 PHE 217 HB2 0.03 0.12 0.14 -0.04 3.15 3.39 1dj3B1 PHE 217 HB3 0.03 -0.12 -0.06 -0.04 3.06 2.87 1dj3B1 PHE 217 HD2 0.17 0.19 0.12 -0.04 7.28 7.72 1dj3B1 PHE 217 HE2 0.23 0.05 -0.07 -0.04 7.38 7.55 1dj3B1 PHE 217 HZ 0.13 -0.07 -0.09 -0.04 7.32 7.24 1dj3B1 ILE 218 H 0.13 0.31 0.02 -0.55 8.25 8.16 1dj3B1 ILE 218 HA 0.05 0.16 0.51 -0.75 4.18 4.14 1dj3B1 ILE 218 HB 0.04 0.12 0.07 -0.04 1.89 2.07 1dj3B1 ILE 218 HG12 0.02 -0.06 -0.04 -0.04 1.49 1.36 1dj3B1 ILE 218 HG13 0.09 0.21 -0.03 -0.04 1.21 1.43 1dj3B1 ILE 218 HG23 0.02 -0.03 -0.08 -0.04 0.93 0.80 1dj3B1 ILE 218 HD13 0.04 -0.02 -0.09 -0.04 0.88 0.77 1dj3B1 ALA 219 H 0.03 0.34 0.27 -0.55 8.40 8.50 1dj3B1 ALA 219 HA 0.04 0.07 0.46 -0.75 4.34 4.15 1dj3B1 ALA 219 HB3 0.04 0.07 -0.11 -0.04 1.41 1.37 1dj3B1 ASP 220 H 0.06 0.25 0.10 -0.55 8.40 8.26 1dj3B1 ASP 220 HA 0.04 -0.04 0.54 -0.75 4.63 4.43 1dj3B1 ASP 220 HB2 0.05 0.11 0.17 -0.04 2.71 3.00 1dj3B1 ASP 220 HB3 0.13 0.03 0.24 -0.04 2.70 3.06 1dj3B1 THR 221 H 0.03 0.13 0.42 -0.55 8.28 8.31 1dj3B1 THR 221 HA 0.03 0.12 0.31 -0.75 4.39 4.10 1dj3B1 THR 221 HB 0.02 -0.18 0.26 -0.04 4.32 4.38 1dj3B1 THR 221 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1dj3B1 VAL 222 H 0.04 -0.02 -0.09 -0.55 8.24 7.63 1dj3B1 VAL 222 HA 0.03 0.31 0.45 -0.75 4.13 4.16 1dj3B1 VAL 222 HB 0.06 -0.12 0.09 -0.04 2.12 2.11 1dj3B1 VAL 222 HG13 0.04 0.05 -0.02 -0.04 0.97 1.00 1dj3B1 VAL 222 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 1dj3B1 HIS 223 H 0.14 -0.01 -0.17 -0.55 8.41 7.82 1dj3B1 HIS 223 HA 0.01 0.08 0.40 -0.75 4.63 4.37 1dj3B1 HIS 223 HB2 0.01 -0.03 0.10 -0.04 3.26 3.30 1dj3B1 HIS 223 HB3 0.01 0.01 0.13 -0.04 3.20 3.31 1dj3B1 HIS 223 HD2 0.01 -0.01 -0.06 -0.04 6.97 6.87 1dj3B1 HIS 223 HE1 0.01 0.03 -0.02 -0.04 7.75 7.73 1dj3B1 VAL 224 H 0.05 0.57 -0.06 -0.55 8.24 8.25 1dj3B1 VAL 224 HA -0.15 0.02 0.35 -0.75 4.13 3.60 1dj3B1 VAL 224 HB 0.01 0.02 0.04 -0.04 2.12 2.14 1dj3B1 VAL 224 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.74 1dj3B1 VAL 224 HG23 0.04 0.06 -0.06 -0.04 0.95 0.95 1dj3B1 LEU 225 H -0.01 0.53 -0.14 -0.55 8.37 8.20 1dj3B1 LEU 225 HA -0.01 0.04 0.33 -0.75 4.35 3.95 1dj3B1 LEU 225 HB2 0.00 0.13 0.09 -0.04 1.64 1.83 1dj3B1 LEU 225 HB3 -0.00 -0.04 -0.13 -0.04 1.64 1.44 1dj3B1 LEU 225 HG 0.01 0.06 0.05 -0.04 1.64 1.72 1dj3B1 LEU 225 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 1dj3B1 LEU 225 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 1dj3B1 ASN 226 H -0.02 0.53 -0.10 -0.55 8.53 8.40 1dj3B1 ASN 226 HA -0.01 0.00 0.47 -0.75 4.76 4.47 1dj3B1 ASN 226 HB2 0.00 0.10 0.19 -0.04 2.88 3.12 1dj3B1 ASN 226 HB3 0.01 -0.06 0.01 -0.04 2.79 2.70 1dj3B1 ASN 226 HD21 0.02 0.28 0.16 -0.04 7.03 7.44 1dj3B1 ASN 226 HD22 0.04 -0.04 0.00 -0.04 7.74 7.69 1dj3B1 GLU 227 H -0.16 0.71 -0.13 -0.55 8.60 8.47 1dj3B1 GLU 227 HA -0.09 -0.03 0.41 -0.75 4.29 3.83 1dj3B1 GLU 227 HB2 -0.53 0.04 0.10 -0.04 2.09 1.66 1dj3B1 GLU 227 HB3 -0.21 0.13 0.14 -0.04 1.99 2.00 1dj3B1 GLU 227 HG2 -0.15 -0.03 -0.03 -0.04 2.34 2.09 1dj3B1 GLU 227 HG3 -0.08 0.00 -0.07 -0.04 2.34 2.16 1dj3B1 SER 228 H -0.07 0.63 -0.15 -0.55 8.46 8.33 1dj3B1 SER 228 HA -0.02 -0.02 0.31 -0.75 4.49 4.00 1dj3B1 SER 228 HB2 -0.01 0.25 0.18 -0.04 3.95 4.33 1dj3B1 SER 228 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.83 1dj3B1 ILE 229 H -0.01 0.43 -0.20 -0.55 8.25 7.92 1dj3B1 ILE 229 HA 0.01 0.09 0.44 -0.75 4.18 3.97 1dj3B1 ILE 229 HB -0.00 0.11 0.13 -0.04 1.89 2.08 1dj3B1 ILE 229 HG12 0.01 0.03 -0.01 -0.04 1.49 1.48 1dj3B1 ILE 229 HG13 0.00 0.33 0.09 -0.04 1.21 1.60 1dj3B1 ILE 229 HG23 0.01 -0.03 -0.04 -0.04 0.93 0.83 1dj3B1 ILE 229 HD13 0.01 -0.05 -0.06 -0.04 0.88 0.74 1dj3B1 ARG 230 H -0.02 0.44 -0.18 -0.55 8.46 8.16 1dj3B1 ARG 230 HA -0.00 0.00 0.52 -0.75 4.34 4.10 1dj3B1 ARG 230 HB2 -0.02 0.19 0.21 -0.04 1.90 2.24 1dj3B1 ARG 230 HB3 -0.00 -0.07 0.03 -0.04 1.80 1.72 1dj3B1 ARG 230 HG2 0.00 -0.05 0.07 -0.04 1.67 1.65 1dj3B1 ARG 230 HG3 -0.00 0.08 0.06 -0.04 1.67 1.77 1dj3B1 ARG 230 HD2 0.01 -0.02 0.02 -0.04 3.22 3.18 1dj3B1 ARG 230 HD3 0.01 -0.06 0.00 -0.04 3.22 3.13 1dj3B1 GLN 231 H -0.01 0.38 -0.35 -0.55 8.47 7.94 1dj3B1 GLN 231 HA -0.00 0.09 0.68 -0.75 4.36 4.36 1dj3B1 GLN 231 HB2 -0.01 0.07 0.09 -0.04 2.15 2.26 1dj3B1 GLN 231 HB3 -0.01 -0.06 0.14 -0.04 2.02 2.06 1dj3B1 GLN 231 HG2 -0.01 -0.05 -0.06 -0.04 2.40 2.25 1dj3B1 GLN 231 HG3 -0.02 0.21 -0.03 -0.04 2.39 2.51 1dj3B1 GLN 231 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 1dj3B1 GLN 231 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.59 1dj3B1 LYS 232 H -0.00 0.35 -0.56 -0.55 8.42 7.66 1dj3B1 LYS 232 HA 0.00 0.06 0.30 -0.75 4.32 3.93 1dj3B1 LYS 232 HB2 -0.01 0.14 -0.08 -0.04 1.87 1.88 1dj3B1 LYS 232 HB3 -0.01 -0.06 0.25 -0.04 1.79 1.93 1dj3B1 LYS 232 HG2 -0.00 -0.07 0.01 -0.04 1.46 1.35 1dj3B1 LYS 232 HG3 -0.00 -0.01 0.05 -0.04 1.46 1.46 1dj3B1 LYS 232 HD2 -0.00 0.13 -0.23 -0.04 1.69 1.55 1dj3B1 LYS 232 HD3 -0.00 -0.02 -0.20 -0.04 1.68 1.41 1dj3B1 LYS 232 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 1dj3B1 LYS 232 HE3 -0.00 0.03 0.03 -0.04 2.99 3.01 1dj3B1 LYS 233 H 0.00 0.53 -0.11 -0.55 8.42 8.29 1dj3B1 LYS 233 HA 0.01 0.07 0.66 -0.75 4.32 4.30 1dj3B1 LYS 233 HB2 0.01 -0.07 -0.01 -0.04 1.87 1.77 1dj3B1 LYS 233 HB3 0.02 0.00 -0.06 -0.04 1.79 1.71 1dj3B1 LYS 233 HG2 -0.00 0.07 -0.11 -0.04 1.46 1.38 1dj3B1 LYS 233 HG3 0.00 -0.09 0.00 -0.04 1.46 1.33 1dj3B1 LYS 233 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 1dj3B1 LYS 233 HD3 0.00 0.05 -0.01 -0.04 1.68 1.68 1dj3B1 LYS 233 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.95 1dj3B1 LYS 233 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 1dj3B1 LYS 234 H 0.01 0.12 0.22 -0.55 8.42 8.21 1dj3B1 LYS 234 HA 0.10 0.31 0.63 -0.75 4.32 4.61 1dj3B1 LYS 234 HB2 -0.07 -0.18 0.27 -0.04 1.87 1.85 1dj3B1 LYS 234 HB3 -0.12 0.08 0.10 -0.04 1.79 1.81 1dj3B1 LYS 234 HG2 -0.06 -0.02 0.03 -0.04 1.46 1.37 1dj3B1 LYS 234 HG3 -0.08 -0.02 0.14 -0.04 1.46 1.46 1dj3B1 LYS 234 HD2 -0.18 -0.06 0.02 -0.04 1.69 1.43 1dj3B1 LYS 234 HD3 -0.38 0.25 0.12 -0.04 1.68 1.62 1dj3B1 LYS 234 HE2 -0.74 -0.04 -0.10 -0.04 2.99 2.06 1dj3B1 LYS 234 HE3 -0.16 -0.05 -0.26 -0.04 2.99 2.49 1dj3B1 ILE 235 H 0.27 0.76 0.47 -0.55 8.25 9.20 1dj3B1 ILE 235 HA 0.13 0.20 1.01 -0.75 4.18 4.76 1dj3B1 ILE 235 HB 0.04 -0.00 -0.07 -0.04 1.89 1.82 1dj3B1 ILE 235 HG12 0.00 -0.06 -0.16 -0.04 1.49 1.23 1dj3B1 ILE 235 HG13 -0.03 -0.02 -0.43 -0.04 1.21 0.70 1dj3B1 ILE 235 HG23 0.05 0.04 -0.01 -0.04 0.93 0.98 1dj3B1 ILE 235 HD13 -0.03 0.01 -0.31 -0.04 0.88 0.51 1dj3B1 LEU 236 H -0.20 0.86 0.39 -0.55 8.37 8.88 1dj3B1 LEU 236 HA -0.53 0.24 0.88 -0.75 4.35 4.18 1dj3B1 LEU 236 HB2 -2.12 0.07 -0.09 -0.04 1.64 -0.54 1dj3B1 LEU 236 HB3 -0.51 0.02 0.13 -0.04 1.64 1.23 1dj3B1 LEU 236 HG -0.28 -0.10 -0.46 -0.04 1.64 0.76 1dj3B1 LEU 236 HD13 -0.41 0.01 -0.28 -0.04 0.93 0.21 1dj3B1 LEU 236 HD23 -0.24 0.00 -0.20 -0.04 0.89 0.41 1dj3B1 VAL 237 H -0.16 0.68 0.40 -0.55 8.24 8.61 1dj3B1 VAL 237 HA -0.08 0.12 0.88 -0.75 4.13 4.29 1dj3B1 VAL 237 HB -0.05 -0.08 0.15 -0.04 2.12 2.10 1dj3B1 VAL 237 HG13 -0.02 -0.00 -0.15 -0.04 0.97 0.76 1dj3B1 VAL 237 HG23 -0.04 0.07 -0.09 -0.04 0.95 0.84 1dj3B1 GLU 238 H -0.05 0.61 0.29 -0.55 8.60 8.90 1dj3B1 GLU 238 HA -0.02 0.05 0.77 -0.75 4.29 4.34 1dj3B1 GLU 238 HB2 -0.06 -0.03 -0.01 -0.04 2.09 1.95 1dj3B1 GLU 238 HB3 -0.06 0.01 0.04 -0.04 1.99 1.94 1dj3B1 GLU 238 HG2 0.06 0.15 -0.30 -0.04 2.34 2.20 1dj3B1 GLU 238 HG3 0.10 -0.03 -0.07 -0.04 2.34 2.29 1dj3B1 GLY 239 H 0.02 0.43 0.31 -0.55 8.43 8.65 1dj3B1 GLY 239 HA2 0.03 -0.03 0.49 -0.51 4.01 3.98 1dj3B1 GLY 239 HA3 0.03 0.07 0.46 -0.51 4.01 4.06 1dj3B1 GLY 240 H 0.04 0.06 0.17 -0.55 8.43 8.16 1dj3B1 GLY 240 HA2 0.16 0.14 0.45 -0.51 4.01 4.25 1dj3B1 GLY 240 HA3 0.07 -0.05 0.25 -0.51 4.01 3.78 1dj3B1 GLN 241 H 0.03 0.07 0.01 -0.55 8.47 8.04 1dj3B1 GLN 241 HA 0.00 0.21 0.70 -0.75 4.36 4.52 1dj3B1 GLN 241 HB2 0.02 0.01 -0.03 -0.04 2.15 2.12 1dj3B1 GLN 241 HB3 0.03 -0.09 0.14 -0.04 2.02 2.06 1dj3B1 GLN 241 HG2 0.04 0.10 -0.11 -0.04 2.40 2.39 1dj3B1 GLN 241 HG3 0.05 -0.11 -0.53 -0.04 2.39 1.77 1dj3B1 GLN 241 HE21 0.06 0.02 -0.04 -0.04 6.97 6.96 1dj3B1 GLN 241 HE22 0.06 0.02 -0.03 -0.04 7.69 7.70 1dj3B1 ALA 242 H -0.00 0.12 0.06 -0.55 8.40 8.03 1dj3B1 ALA 242 HA -0.03 0.32 0.82 -0.75 4.34 4.69 1dj3B1 ALA 242 HB3 -0.08 0.01 -0.30 -0.04 1.41 0.99 1dj3B1 THR 243 H -0.07 0.56 0.14 -0.55 8.28 8.37 1dj3B1 THR 243 HA -0.02 -0.04 0.38 -0.75 4.39 3.96 1dj3B1 THR 243 HB -0.05 -0.08 0.06 -0.04 4.32 4.20 1dj3B1 THR 243 HG23 -0.01 0.10 -0.03 -0.04 1.22 1.23 1dj3B1 MET 244 H -0.32 0.32 -0.26 -0.55 8.47 7.66 1dj3B1 MET 244 HA -0.31 0.20 0.46 -0.75 4.52 4.11 1dj3B1 MET 244 HB2 -1.46 0.26 -0.14 -0.04 2.15 0.77 1dj3B1 MET 244 HB3 -1.83 -0.02 0.03 -0.04 2.03 0.17 1dj3B1 MET 244 HG2 -0.60 0.09 -0.12 -0.04 2.63 1.96 1dj3B1 MET 244 HG3 -1.39 -0.11 -0.08 -0.04 2.56 0.94 1dj3B1 MET 244 HE3 -0.74 -0.01 -0.00 -0.04 2.10 1.31 1dj3B1 LEU 245 H -0.13 0.19 -0.66 -0.55 8.37 7.22 1dj3B1 LEU 245 HA 0.10 0.27 0.78 -0.75 4.35 4.74 1dj3B1 LEU 245 HB2 -0.01 -0.06 0.07 -0.04 1.64 1.59 1dj3B1 LEU 245 HB3 0.03 -0.05 0.02 -0.04 1.64 1.59 1dj3B1 LEU 245 HG 0.12 -0.01 0.04 -0.04 1.64 1.75 1dj3B1 LEU 245 HD13 0.34 0.05 0.02 -0.04 0.93 1.30 1dj3B1 LEU 245 HD23 0.09 -0.04 0.06 -0.04 0.89 0.96 1dj3B1 ASP 246 H -0.00 0.30 -0.37 -0.55 8.40 7.79 1dj3B1 ASP 246 HA -0.00 0.07 0.48 -0.75 4.63 4.42 1dj3B1 ASP 246 HB2 0.08 0.08 0.24 -0.04 2.71 3.07 1dj3B1 ASP 246 HB3 0.13 -0.12 0.16 -0.04 2.70 2.83 1dj3B1 ILE 247 H -0.06 0.36 0.29 -0.55 8.25 8.30 1dj3B1 ILE 247 HA 0.05 0.14 0.33 -0.75 4.18 3.95 1dj3B1 ILE 247 HB -0.08 0.17 0.02 -0.04 1.89 1.96 1dj3B1 ILE 247 HG12 -0.06 0.00 -0.04 -0.04 1.49 1.35 1dj3B1 ILE 247 HG13 -0.06 -0.02 -0.15 -0.04 1.21 0.94 1dj3B1 ILE 247 HG23 -0.14 -0.03 -0.15 -0.04 0.93 0.57 1dj3B1 ILE 247 HD13 0.11 -0.02 -0.00 -0.04 0.88 0.93 1dj3B1 ASP 248 H -0.23 -0.16 -0.28 -0.55 8.40 7.18 1dj3B1 ASP 248 HA -0.27 0.25 0.84 -0.75 4.63 4.69 1dj3B1 ASP 248 HB2 -0.86 -0.15 0.07 -0.04 2.71 1.73 1dj3B1 ASP 248 HB3 -1.08 0.07 -0.09 -0.04 2.70 1.56 1dj3B1 PHE 249 H -0.29 -0.18 -0.02 -0.55 8.34 7.31 1dj3B1 PHE 249 HA 0.12 0.22 0.73 -0.75 4.62 4.93 1dj3B1 PHE 249 HB2 -0.03 -0.02 0.06 -0.04 3.15 3.12 1dj3B1 PHE 249 HB3 0.04 0.06 0.06 -0.04 3.06 3.19 1dj3B1 PHE 249 HD2 -0.02 0.00 -0.01 -0.04 7.28 7.21 1dj3B1 PHE 249 HE2 -0.06 -0.03 -0.02 -0.04 7.38 7.23 1dj3B1 PHE 249 HZ -0.07 0.03 -0.01 -0.04 7.32 7.23 1dj3B1 GLY 250 H 0.10 0.21 -0.16 -0.55 8.43 8.04 1dj3B1 GLY 250 HA2 0.08 -0.00 0.34 -0.51 4.01 3.92 1dj3B1 GLY 250 HA3 0.11 -0.03 -0.13 -0.51 4.01 3.45 1dj3B1 THR 251 H 0.30 0.39 0.12 -0.55 8.28 8.54 1dj3B1 THR 251 HA 0.32 0.20 0.58 -0.75 4.39 4.73 1dj3B1 THR 251 HB 0.35 -0.08 0.14 -0.04 4.32 4.70 1dj3B1 THR 251 HG23 0.58 0.01 0.03 -0.04 1.22 1.79 1dj3B1 TYR 252 H 0.29 0.54 -0.14 -0.55 8.29 8.43 1dj3B1 TYR 252 HA 0.03 -0.05 0.08 -0.75 4.56 3.86 1dj3B1 TYR 252 HB2 0.02 0.18 -0.08 -0.04 3.06 3.14 1dj3B1 TYR 252 HB3 0.03 -0.04 -0.01 -0.04 2.98 2.92 1dj3B1 TYR 252 HD2 -0.03 0.03 -0.13 -0.04 7.15 6.99 1dj3B1 TYR 252 HE2 -0.05 -0.03 -0.02 -0.04 6.85 6.71 1dj3B1 PRO 253 HA -1.49 0.07 0.30 -0.51 4.44 2.81 1dj3B1 PRO 253 HB2 -0.69 0.01 0.06 -0.04 2.28 1.62 1dj3B1 PRO 253 HB3 -0.93 0.01 0.08 -0.04 2.02 1.15 1dj3B1 PRO 253 HG2 -1.19 0.05 -0.03 -0.04 2.03 0.82 1dj3B1 PRO 253 HG3 -0.49 0.00 0.05 -0.04 2.03 1.55 1dj3B1 PRO 253 HD2 -0.23 0.09 0.37 -0.04 3.68 3.87 1dj3B1 PRO 253 HD3 -0.16 0.03 0.12 -0.04 3.65 3.60 1dj3B1 PHE 254 H -0.14 0.30 -0.04 -0.55 8.34 7.90 1dj3B1 PHE 254 HA -0.03 0.02 0.58 -0.75 4.62 4.44 1dj3B1 PHE 254 HB2 0.06 0.13 0.29 -0.04 3.15 3.58 1dj3B1 PHE 254 HB3 0.03 0.06 0.20 -0.04 3.06 3.30 1dj3B1 PHE 254 HD2 0.00 0.08 -0.02 -0.04 7.28 7.30 1dj3B1 PHE 254 HE2 -0.01 -0.04 -0.06 -0.04 7.38 7.23 1dj3B1 PHE 254 HZ -0.02 -0.02 -0.06 -0.04 7.32 7.18 1dj3B1 VAL 255 H -0.03 0.56 0.12 -0.55 8.24 8.34 1dj3B1 VAL 255 HA 0.14 0.06 0.58 -0.75 4.13 4.15 1dj3B1 VAL 255 HB 0.08 0.17 -0.23 -0.04 2.12 2.09 1dj3B1 VAL 255 HG13 0.17 0.03 -0.75 -0.04 0.97 0.38 1dj3B1 VAL 255 HG23 0.08 -0.01 -0.36 -0.04 0.95 0.62 1dj3B1 THR 256 H 0.04 0.65 0.22 -0.55 8.28 8.65 1dj3B1 THR 256 HA 0.02 0.14 0.86 -0.75 4.39 4.66 1dj3B1 THR 256 HB 0.04 0.04 0.07 -0.04 4.32 4.42 1dj3B1 THR 256 HG23 -0.01 0.08 -0.05 -0.04 1.22 1.20 1dj3B1 SER 257 H -0.01 0.06 0.12 -0.55 8.46 8.08 1dj3B1 SER 257 HA -0.06 0.22 0.55 -0.75 4.49 4.44 1dj3B1 SER 257 HB2 -0.04 0.07 0.13 -0.04 3.95 4.07 1dj3B1 SER 257 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 1dj3B1 SER 258 H -0.16 -0.06 -0.40 -0.55 8.46 7.30 1dj3B1 SER 258 HA -0.58 0.26 0.70 -0.75 4.49 4.10 1dj3B1 SER 258 HB2 -0.38 0.04 0.02 -0.04 3.95 3.59 1dj3B1 SER 258 HB3 -0.11 -0.06 0.00 -0.04 3.93 3.72 1dj3B1 SER 259 H -0.15 0.23 0.06 -0.55 8.46 8.06 1dj3B1 SER 259 HA -0.06 0.09 0.96 -0.75 4.49 4.73 1dj3B1 SER 259 HB2 -0.05 0.06 0.19 -0.04 3.95 4.10 1dj3B1 SER 259 HB3 -0.02 -0.08 0.08 -0.04 3.93 3.87 1dj3B1 PRO 260 HA 0.00 0.06 0.46 -0.51 4.44 4.46 1dj3B1 PRO 260 HB2 -0.00 0.09 -0.59 -0.04 2.28 1.73 1dj3B1 PRO 260 HB3 0.01 -0.08 -0.30 -0.04 2.02 1.61 1dj3B1 PRO 260 HG2 -0.00 0.15 -0.24 -0.04 2.03 1.90 1dj3B1 PRO 260 HG3 -0.00 -0.08 -0.23 -0.04 2.03 1.68 1dj3B1 PRO 260 HD2 -0.00 0.03 0.10 -0.04 3.68 3.77 1dj3B1 PRO 260 HD3 -0.04 0.41 -0.42 -0.04 3.65 3.56 1dj3B1 SER 261 H 0.04 -0.06 -0.41 -0.55 8.46 7.48 1dj3B1 SER 261 HA -0.02 0.18 0.44 -0.75 4.49 4.34 1dj3B1 SER 261 HB2 -0.08 0.10 0.11 -0.04 3.95 4.04 1dj3B1 SER 261 HB3 0.13 0.01 0.09 -0.04 3.93 4.11 1dj3B1 ALA 262 H -0.12 0.24 0.10 -0.55 8.40 8.08 1dj3B1 ALA 262 HA -0.04 0.09 0.37 -0.75 4.34 4.01 1dj3B1 ALA 262 HB3 -0.13 0.07 0.09 -0.04 1.41 1.41 1dj3B1 GLY 263 H -0.03 0.12 -0.13 -0.55 8.43 7.84 1dj3B1 GLY 263 HA2 -0.02 0.14 0.43 -0.51 4.01 4.05 1dj3B1 GLY 263 HA3 0.01 0.06 0.28 -0.51 4.01 3.85 1dj3B1 GLY 264 H 0.01 0.16 -0.60 -0.55 8.43 7.45 1dj3B1 GLY 264 HA2 -0.01 -0.03 0.29 -0.51 4.01 3.75 1dj3B1 GLY 264 HA3 -0.00 0.31 0.24 -0.51 4.01 4.05 1dj3B1 ILE 265 H -0.01 0.57 -0.39 -0.55 8.25 7.88 1dj3B1 ILE 265 HA -0.00 0.00 0.51 -0.75 4.18 3.94 1dj3B1 ILE 265 HB -0.01 -0.04 0.01 -0.04 1.89 1.81 1dj3B1 ILE 265 HG12 -0.02 0.41 0.06 -0.04 1.49 1.91 1dj3B1 ILE 265 HG13 -0.01 -0.04 -0.33 -0.04 1.21 0.79 1dj3B1 ILE 265 HG23 -0.01 0.00 -0.08 -0.04 0.93 0.80 1dj3B1 ILE 265 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.71 1dj3B1 CYS 266 H -0.01 0.47 -0.20 -0.55 8.50 8.21 1dj3B1 CYS 266 HA -0.00 0.07 0.63 -0.75 4.58 4.52 1dj3B1 CYS 266 HB2 -0.01 0.17 0.25 -0.04 2.97 3.34 1dj3B1 CYS 266 HB3 -0.00 -0.01 0.03 -0.04 2.97 2.94 1dj3B1 THR 267 H 0.00 0.39 0.07 -0.55 8.28 8.19 1dj3B1 THR 267 HA 0.01 0.09 0.44 -0.75 4.39 4.17 1dj3B1 THR 267 HB 0.00 0.02 0.07 -0.04 4.32 4.38 1dj3B1 THR 267 HG23 -0.00 0.03 0.02 -0.04 1.22 1.23 1dj3B1 GLY 268 H 0.01 0.28 -0.48 -0.55 8.43 7.69 1dj3B1 GLY 268 HA2 0.03 0.07 0.68 -0.51 4.01 4.28 1dj3B1 GLY 268 HA3 0.02 0.27 0.36 -0.51 4.01 4.15 1dj3B1 LEU 269 H 0.01 0.22 -0.29 -0.55 8.37 7.77 1dj3B1 LEU 269 HA 0.01 0.01 1.03 -0.75 4.35 4.65 1dj3B1 LEU 269 HB2 0.00 0.25 0.11 -0.04 1.64 1.97 1dj3B1 LEU 269 HB3 0.00 -0.03 -0.06 -0.04 1.64 1.52 1dj3B1 LEU 269 HG 0.00 -0.07 -0.16 -0.04 1.64 1.37 1dj3B1 LEU 269 HD13 -0.01 0.02 -0.13 -0.04 0.93 0.77 1dj3B1 LEU 269 HD23 0.00 -0.00 -0.20 -0.04 0.89 0.65 1dj3B1 GLY 270 H 0.01 0.54 0.15 -0.55 8.43 8.58 1dj3B1 GLY 270 HA2 0.02 0.08 0.30 -0.51 4.01 3.90 1dj3B1 GLY 270 HA3 0.02 0.01 0.64 -0.51 4.01 4.17 1dj3B1 ILE 271 H 0.01 0.14 0.16 -0.55 8.25 8.01 1dj3B1 ILE 271 HA 0.01 0.19 0.93 -0.75 4.18 4.56 1dj3B1 ILE 271 HB 0.00 0.04 -0.07 -0.04 1.89 1.83 1dj3B1 ILE 271 HG12 0.00 -0.06 0.01 -0.04 1.49 1.39 1dj3B1 ILE 271 HG13 -0.00 -0.01 -0.22 -0.04 1.21 0.93 1dj3B1 ILE 271 HG23 0.00 0.01 -0.27 -0.04 0.93 0.64 1dj3B1 ILE 271 HD13 -0.00 0.01 -0.18 -0.04 0.88 0.67 1dj3B1 ALA 272 H 0.00 0.14 0.11 -0.55 8.40 8.11 1dj3B1 ALA 272 HA 0.00 0.16 0.45 -0.75 4.34 4.19 1dj3B1 ALA 272 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 1dj3B1 PRO 273 HA -0.02 0.11 0.41 -0.51 4.44 4.44 1dj3B1 PRO 273 HB2 -0.02 0.02 0.04 -0.04 2.28 2.28 1dj3B1 PRO 273 HB3 -0.02 0.07 0.10 -0.04 2.02 2.13 1dj3B1 PRO 273 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 1dj3B1 PRO 273 HG3 -0.01 0.04 0.12 -0.04 2.03 2.14 1dj3B1 PRO 273 HD2 -0.01 0.07 0.21 -0.04 3.68 3.92 1dj3B1 PRO 273 HD3 -0.00 0.19 0.25 -0.04 3.65 4.04 1dj3B1 ARG 274 H -0.01 0.01 -0.34 -0.55 8.46 7.57 1dj3B1 ARG 274 HA -0.01 0.18 0.49 -0.75 4.34 4.25 1dj3B1 ARG 274 HB2 -0.00 0.05 0.06 -0.04 1.90 1.96 1dj3B1 ARG 274 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.76 1dj3B1 ARG 274 HG2 -0.00 -0.12 -0.03 -0.04 1.67 1.48 1dj3B1 ARG 274 HG3 -0.00 0.09 -0.29 -0.04 1.67 1.42 1dj3B1 ARG 274 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 1dj3B1 ARG 274 HD3 -0.00 0.04 -0.05 -0.04 3.22 3.16 1dj3B1 VAL 275 H -0.00 0.30 -0.33 -0.55 8.24 7.66 1dj3B1 VAL 275 HA 0.00 0.15 0.63 -0.75 4.13 4.16 1dj3B1 VAL 275 HB 0.00 -0.12 0.04 -0.04 2.12 2.01 1dj3B1 VAL 275 HG13 0.00 0.14 -0.12 -0.04 0.97 0.95 1dj3B1 VAL 275 HG23 0.01 -0.01 0.05 -0.04 0.95 0.96 1dj3B1 ILE 276 H -0.00 0.18 -0.33 -0.55 8.25 7.55 1dj3B1 ILE 276 HA 0.01 0.05 0.52 -0.75 4.18 4.00 1dj3B1 ILE 276 HB -0.02 0.10 0.11 -0.04 1.89 2.05 1dj3B1 ILE 276 HG12 -0.01 -0.03 -0.15 -0.04 1.49 1.26 1dj3B1 ILE 276 HG13 -0.01 0.01 -0.10 -0.04 1.21 1.08 1dj3B1 ILE 276 HG23 -0.01 0.02 -0.21 -0.04 0.93 0.69 1dj3B1 ILE 276 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.69 1dj3B1 GLY 277 H 0.03 0.63 0.31 -0.55 8.43 8.86 1dj3B1 GLY 277 HA2 0.02 0.14 0.57 -0.51 4.01 4.23 1dj3B1 GLY 277 HA3 0.04 -0.20 0.43 -0.51 4.01 3.77 1dj3B1 ASP 278 H 0.06 -0.05 0.16 -0.55 8.40 8.03 1dj3B1 ASP 278 HA 0.04 0.13 0.48 -0.75 4.63 4.53 1dj3B1 ASP 278 HB2 0.10 -0.09 0.15 -0.04 2.71 2.83 1dj3B1 ASP 278 HB3 0.08 -0.04 0.00 -0.04 2.70 2.71 1dj3B1 LEU 279 H 0.07 0.07 0.23 -0.55 8.37 8.19 1dj3B1 LEU 279 HA 0.07 0.25 0.94 -0.75 4.35 4.86 1dj3B1 LEU 279 HB2 0.07 0.15 0.12 -0.04 1.64 1.94 1dj3B1 LEU 279 HB3 0.20 -0.09 -0.11 -0.04 1.64 1.60 1dj3B1 LEU 279 HG 0.00 0.21 -0.36 -0.04 1.64 1.46 1dj3B1 LEU 279 HD13 -0.08 0.02 -0.09 -0.04 0.93 0.73 1dj3B1 LEU 279 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 1dj3B1 ILE 280 H 0.04 0.56 0.23 -0.55 8.25 8.53 1dj3B1 ILE 280 HA -0.01 0.08 0.58 -0.75 4.18 4.08 1dj3B1 ILE 280 HB -0.06 -0.03 0.08 -0.04 1.89 1.84 1dj3B1 ILE 280 HG12 0.17 -0.00 -0.16 -0.04 1.49 1.45 1dj3B1 ILE 280 HG13 0.06 -0.03 -0.12 -0.04 1.21 1.09 1dj3B1 ILE 280 HG23 -0.02 -0.02 -0.36 -0.04 0.93 0.49 1dj3B1 ILE 280 HD13 -0.05 0.02 -0.15 -0.04 0.88 0.67 1dj3B1 GLY 281 H -0.39 0.53 0.21 -0.55 8.43 8.23 1dj3B1 GLY 281 HA2 -0.69 0.23 0.85 -0.51 4.01 3.89 1dj3B1 GLY 281 HA3 -1.73 0.07 0.32 -0.51 4.01 2.16 1dj3B1 VAL 282 H -0.23 0.68 0.28 -0.55 8.24 8.42 1dj3B1 VAL 282 HA -0.13 0.15 0.69 -0.75 4.13 4.08 1dj3B1 VAL 282 HB -0.10 -0.17 0.08 -0.04 2.12 1.88 1dj3B1 VAL 282 HG13 -0.06 -0.01 -0.33 -0.04 0.97 0.52 1dj3B1 VAL 282 HG23 -0.10 0.01 -0.12 -0.04 0.95 0.70 1dj3B1 VAL 283 H -0.09 0.59 0.30 -0.55 8.24 8.49 1dj3B1 VAL 283 HA -0.07 0.01 0.92 -0.75 4.13 4.24 1dj3B1 VAL 283 HB -0.04 -0.02 0.07 -0.04 2.12 2.09 1dj3B1 VAL 283 HG13 -0.00 0.06 -0.13 -0.04 0.97 0.86 1dj3B1 VAL 283 HG23 -0.15 0.05 -0.16 -0.04 0.95 0.65 1dj3B1 LYS 284 H -0.04 0.05 0.08 -0.55 8.42 7.96 1dj3B1 LYS 284 HA -0.05 0.03 0.55 -0.75 4.32 4.10 1dj3B1 LYS 284 HB2 -0.12 -0.07 0.12 -0.04 1.87 1.75 1dj3B1 LYS 284 HB3 -0.16 0.13 0.06 -0.04 1.79 1.78 1dj3B1 LYS 284 HG2 -0.55 -0.17 0.07 -0.04 1.46 0.77 1dj3B1 LYS 284 HG3 -0.23 -0.03 -0.01 -0.04 1.46 1.15 1dj3B1 LYS 284 HD2 -0.71 0.35 0.02 -0.04 1.69 1.32 1dj3B1 LYS 284 HD3 -0.95 -0.03 -0.03 -0.04 1.68 0.62 1dj3B1 LYS 284 HE2 -0.14 -0.01 0.05 -0.04 2.99 2.85 1dj3B1 LYS 284 HE3 -0.14 -0.14 0.00 -0.04 2.99 2.67 1dj3B1 ALA 285 H 0.03 0.45 0.16 -0.55 8.40 8.49 1dj3B1 ALA 285 HA 0.27 0.03 0.38 -0.75 4.34 4.27 1dj3B1 ALA 285 HB3 0.36 0.02 0.04 -0.04 1.41 1.79 1dj3B1 TYR 286 H -0.33 0.16 -0.28 -0.55 8.29 7.29 1dj3B1 TYR 286 HA 0.24 0.02 0.58 -0.75 4.56 4.64 1dj3B1 TYR 286 HB2 0.05 0.37 0.16 -0.04 3.06 3.59 1dj3B1 TYR 286 HB3 0.12 -0.00 -0.04 -0.04 2.98 3.02 1dj3B1 TYR 286 HD2 0.04 0.05 -0.20 -0.04 7.15 7.00 1dj3B1 TYR 286 HE2 0.00 0.04 -0.07 -0.04 6.85 6.79 1dj3B1 THR 287 H 0.32 0.24 -0.27 -0.55 8.28 8.02 1dj3B1 THR 287 HA 0.13 0.10 0.59 -0.75 4.39 4.46 1dj3B1 THR 287 HB 0.27 -0.03 -0.08 -0.04 4.32 4.43 1dj3B1 THR 287 HG23 0.34 -0.00 -0.06 -0.04 1.22 1.45 1dj3B1 THR 288 H 0.13 0.18 0.01 -0.55 8.28 8.05 1dj3B1 THR 288 HA 0.24 0.37 0.76 -0.75 4.39 5.00 1dj3B1 THR 288 HB 0.07 0.05 -0.10 -0.04 4.32 4.30 1dj3B1 THR 288 HG23 0.13 0.01 -0.29 -0.04 1.22 1.03 1dj3B1 ARG 289 H 0.22 0.40 -0.05 -0.55 8.46 8.47 1dj3B1 ARG 289 HA -0.11 0.03 0.83 -0.75 4.34 4.33 1dj3B1 ARG 289 HB2 -1.36 -0.08 -0.14 -0.04 1.90 0.28 1dj3B1 ARG 289 HB3 -0.35 0.08 -0.06 -0.04 1.80 1.42 1dj3B1 ARG 289 HG2 -0.34 0.05 -0.16 -0.04 1.67 1.18 1dj3B1 ARG 289 HG3 -1.20 -0.11 -0.08 -0.04 1.67 0.24 1dj3B1 ARG 289 HD2 -1.41 0.05 -0.15 -0.04 3.22 1.67 1dj3B1 ARG 289 HD3 -0.52 0.04 -0.34 -0.04 3.22 2.36 1dj3B1 VAL 290 H 0.02 0.08 0.04 -0.55 8.24 7.83 1dj3B1 VAL 290 HA 0.02 0.09 0.91 -0.75 4.13 4.40 1dj3B1 VAL 290 HB 0.04 0.00 -0.00 -0.04 2.12 2.11 1dj3B1 VAL 290 HG13 0.06 -0.01 0.12 -0.04 0.97 1.09 1dj3B1 VAL 290 HG23 0.04 0.01 -0.12 -0.04 0.95 0.84 1dj3B1 GLY 291 H 0.01 0.14 0.12 -0.55 8.43 8.15 1dj3B1 GLY 291 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 1dj3B1 GLY 291 HA3 0.02 0.18 0.81 -0.51 4.01 4.51 1dj3B1 SER 292 H -0.01 0.05 0.13 -0.55 8.46 8.09 1dj3B1 SER 292 HA -0.14 0.11 0.53 -0.75 4.49 4.24 1dj3B1 SER 292 HB2 -0.23 0.01 0.05 -0.04 3.95 3.74 1dj3B1 SER 292 HB3 -0.06 0.00 0.11 -0.04 3.93 3.94 1dj3B1 GLY 293 H -0.39 0.20 0.18 -0.55 8.43 7.87 1dj3B1 GLY 293 HA2 -1.42 -0.01 0.29 -0.51 4.01 2.37 1dj3B1 GLY 293 HA3 -0.50 0.22 0.59 -0.51 4.01 3.81 1dj3B1 PRO 294 HA -0.07 0.04 0.53 -0.51 4.44 4.43 1dj3B1 PRO 294 HB2 0.07 0.02 0.01 -0.04 2.28 2.34 1dj3B1 PRO 294 HB3 0.02 0.03 -0.09 -0.04 2.02 1.93 1dj3B1 PRO 294 HG2 0.14 0.07 0.04 -0.04 2.03 2.24 1dj3B1 PRO 294 HG3 0.03 0.01 0.03 -0.04 2.03 2.06 1dj3B1 PRO 294 HD2 0.07 0.18 0.21 -0.04 3.68 4.10 1dj3B1 PRO 294 HD3 -0.14 0.08 0.18 -0.04 3.65 3.73 1dj3B1 PHE 295 H 0.03 0.20 0.03 -0.55 8.34 8.05 1dj3B1 PHE 295 HA -0.28 0.13 0.69 -0.75 4.62 4.40 1dj3B1 PHE 295 HB2 -0.25 0.13 -0.31 -0.04 3.15 2.68 1dj3B1 PHE 295 HB3 -0.15 -0.01 0.12 -0.04 3.06 2.98 1dj3B1 PHE 295 HD2 -0.17 0.00 -0.24 -0.04 7.28 6.83 1dj3B1 PHE 295 HE2 -0.08 -0.03 -0.38 -0.04 7.38 6.84 1dj3B1 PHE 295 HZ -0.06 0.08 -0.67 -0.04 7.32 6.63 1dj3B1 PRO 296 HA 0.06 0.18 0.47 -0.51 4.44 4.64 1dj3B1 PRO 296 HB2 0.30 -0.12 0.09 -0.04 2.28 2.52 1dj3B1 PRO 296 HB3 0.00 0.06 0.03 -0.04 2.02 2.08 1dj3B1 PRO 296 HG2 0.38 0.02 0.01 -0.04 2.03 2.40 1dj3B1 PRO 296 HG3 0.05 0.17 -0.00 -0.04 2.03 2.21 1dj3B1 PRO 296 HD2 0.20 0.03 0.08 -0.04 3.68 3.96 1dj3B1 PRO 296 HD3 0.06 0.24 -0.21 -0.04 3.65 3.70 1dj3B1 THR 297 H 0.39 0.12 -0.06 -0.55 8.28 8.19 1dj3B1 THR 297 HA 0.43 0.14 0.42 -0.75 4.39 4.63 1dj3B1 THR 297 HB 0.45 -0.24 0.18 -0.04 4.32 4.67 1dj3B1 THR 297 HG23 0.52 0.00 -0.14 -0.04 1.22 1.56 1dj3B1 GLU 298 H -0.10 0.25 -0.96 -0.55 8.60 7.24 1dj3B1 GLU 298 HA -1.07 0.15 0.35 -0.75 4.29 2.97 1dj3B1 GLU 298 HB2 -0.90 -0.05 -0.01 -0.04 2.09 1.08 1dj3B1 GLU 298 HB3 -0.30 0.07 0.07 -0.04 1.99 1.79 1dj3B1 GLU 298 HG2 -0.37 -0.08 -0.36 -0.04 2.34 1.49 1dj3B1 GLU 298 HG3 -0.80 0.06 -0.01 -0.04 2.34 1.55 1dj3B1 LEU 299 H -0.48 0.80 0.42 -0.55 8.37 8.56 1dj3B1 LEU 299 HA -0.24 0.09 0.93 -0.75 4.35 4.38 1dj3B1 LEU 299 HB2 -0.43 0.07 0.05 -0.04 1.64 1.29 1dj3B1 LEU 299 HB3 -0.35 -0.18 -0.01 -0.04 1.64 1.05 1dj3B1 LEU 299 HG -0.73 0.10 -0.03 -0.04 1.64 0.93 1dj3B1 LEU 299 HD13 -1.31 -0.03 -0.23 -0.04 0.93 -0.67 1dj3B1 LEU 299 HD23 -0.28 -0.01 -0.02 -0.04 0.89 0.55 1dj3B1 LEU 300 H -0.15 0.20 0.16 -0.55 8.37 8.03 1dj3B1 LEU 300 HA -0.14 0.19 0.73 -0.75 4.35 4.38 1dj3B1 LEU 300 HB2 -0.08 -0.03 0.04 -0.04 1.64 1.53 1dj3B1 LEU 300 HB3 -0.08 0.02 0.11 -0.04 1.64 1.65 1dj3B1 LEU 300 HG -0.13 0.02 -0.10 -0.04 1.64 1.39 1dj3B1 LEU 300 HD13 -0.10 0.00 -0.00 -0.04 0.93 0.78 1dj3B1 LEU 300 HD23 -0.06 0.01 0.01 -0.04 0.89 0.80 1dj3B1 GLY 301 H -0.13 -0.03 -0.00 -0.55 8.43 7.72 1dj3B1 GLY 301 HA2 -0.07 0.23 0.60 -0.51 4.01 4.26 1dj3B1 GLY 301 HA3 -0.08 0.01 0.36 -0.51 4.01 3.79 1dj3B1 GLU 302 H -0.07 0.21 0.16 -0.55 8.60 8.35 1dj3B1 GLU 302 HA -0.08 0.11 0.35 -0.75 4.29 3.91 1dj3B1 GLU 302 HB2 -0.06 -0.02 0.13 -0.04 2.09 2.10 1dj3B1 GLU 302 HB3 -0.07 0.07 -0.03 -0.04 1.99 1.92 1dj3B1 GLU 302 HG2 -0.05 -0.01 0.11 -0.04 2.34 2.35 1dj3B1 GLU 302 HG3 -0.04 0.05 0.05 -0.04 2.34 2.36 1dj3B1 GLU 303 H -0.12 0.06 -0.29 -0.55 8.60 7.70 1dj3B1 GLU 303 HA -0.17 0.11 0.42 -0.75 4.29 3.90 1dj3B1 GLU 303 HB2 -0.25 -0.05 -0.03 -0.04 2.09 1.72 1dj3B1 GLU 303 HB3 -0.34 0.08 0.01 -0.04 1.99 1.70 1dj3B1 GLU 303 HG2 -0.01 0.08 0.04 -0.04 2.34 2.42 1dj3B1 GLU 303 HG3 -0.06 -0.10 0.04 -0.04 2.34 2.18 1dj3B1 GLY 304 H -0.23 0.39 -0.35 -0.55 8.43 7.70 1dj3B1 GLY 304 HA2 -0.35 0.03 0.51 -0.51 4.01 3.69 1dj3B1 GLY 304 HA3 -0.25 0.28 0.24 -0.51 4.01 3.77 1dj3B1 ASP 305 H -0.14 0.23 -0.15 -0.55 8.40 7.79 1dj3B1 ASP 305 HA -0.09 0.05 0.36 -0.75 4.63 4.19 1dj3B1 ASP 305 HB2 -0.08 0.05 0.15 -0.04 2.71 2.78 1dj3B1 ASP 305 HB3 -0.05 -0.01 -0.00 -0.04 2.70 2.60 1dj3B1 VAL 306 H -0.15 0.53 -0.22 -0.55 8.24 7.85 1dj3B1 VAL 306 HA -0.10 0.02 0.40 -0.75 4.13 3.70 1dj3B1 VAL 306 HB -0.18 0.09 0.09 -0.04 2.12 2.08 1dj3B1 VAL 306 HG13 -0.13 0.01 -0.11 -0.04 0.97 0.69 1dj3B1 VAL 306 HG23 -0.10 0.06 -0.01 -0.04 0.95 0.87 1dj3B1 LEU 307 H -0.27 0.33 -0.22 -0.55 8.37 7.66 1dj3B1 LEU 307 HA -0.37 0.11 0.46 -0.75 4.35 3.79 1dj3B1 LEU 307 HB2 -0.37 0.11 0.21 -0.04 1.64 1.55 1dj3B1 LEU 307 HB3 -0.71 -0.05 -0.03 -0.04 1.64 0.81 1dj3B1 LEU 307 HG -0.44 0.15 0.11 -0.04 1.64 1.43 1dj3B1 LEU 307 HD13 -0.53 -0.03 -0.03 -0.04 0.93 0.30 1dj3B1 LEU 307 HD23 -0.66 0.01 -0.05 -0.04 0.89 0.14 1dj3B1 ARG 308 H -0.22 0.65 -0.01 -0.55 8.46 8.33 1dj3B1 ARG 308 HA -0.21 -0.04 0.36 -0.75 4.34 3.69 1dj3B1 ARG 308 HB2 -0.19 0.07 0.10 -0.04 1.90 1.84 1dj3B1 ARG 308 HB3 -0.14 0.06 0.12 -0.04 1.80 1.80 1dj3B1 ARG 308 HG2 -0.64 -0.04 -0.25 -0.04 1.67 0.70 1dj3B1 ARG 308 HG3 -0.52 0.08 0.09 -0.04 1.67 1.27 1dj3B1 ARG 308 HD2 -0.03 -0.04 -0.04 -0.04 3.22 3.07 1dj3B1 ARG 308 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.06 1dj3B1 LYS 309 H -0.07 0.51 -0.23 -0.55 8.42 8.07 1dj3B1 LYS 309 HA 0.18 0.04 0.50 -0.75 4.32 4.29 1dj3B1 LYS 309 HB2 -0.01 0.10 0.12 -0.04 1.87 2.04 1dj3B1 LYS 309 HB3 0.05 -0.03 -0.04 -0.04 1.79 1.73 1dj3B1 LYS 309 HG2 0.17 -0.03 0.00 -0.04 1.46 1.56 1dj3B1 LYS 309 HG3 0.08 0.08 0.05 -0.04 1.46 1.62 1dj3B1 LYS 309 HD2 -0.00 0.01 -0.04 -0.04 1.69 1.62 1dj3B1 LYS 309 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.62 1dj3B1 LYS 309 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1dj3B1 LYS 309 HE3 0.04 -0.01 -0.02 -0.04 2.99 2.96 1dj3B1 ALA 310 H -0.08 0.49 -0.06 -0.55 8.40 8.22 1dj3B1 ALA 310 HA -0.01 0.01 0.50 -0.75 4.34 4.08 1dj3B1 ALA 310 HB3 -0.09 -0.00 0.17 -0.04 1.41 1.45 1dj3B1 GLY 311 H -0.07 0.76 -0.05 -0.55 8.43 8.52 1dj3B1 GLY 311 HA2 0.08 0.02 0.54 -0.51 4.01 4.14 1dj3B1 GLY 311 HA3 0.12 -0.04 0.25 -0.51 4.01 3.83 1dj3B1 MET 312 H -0.00 0.22 -0.49 -0.55 8.47 7.65 1dj3B1 MET 312 HA 0.18 0.07 0.26 -0.75 4.52 4.28 1dj3B1 MET 312 HB2 0.09 0.16 0.30 -0.04 2.15 2.66 1dj3B1 MET 312 HB3 0.18 -0.09 0.18 -0.04 2.03 2.26 1dj3B1 MET 312 HG2 0.12 0.03 -0.03 -0.04 2.63 2.71 1dj3B1 MET 312 HG3 0.07 0.09 -0.47 -0.04 2.56 2.22 1dj3B1 MET 312 HE3 0.06 0.00 -0.04 -0.04 2.10 2.09 1dj3B1 GLU 313 H -0.28 0.48 0.03 -0.55 8.60 8.29 1dj3B1 GLU 313 HA -0.10 0.07 0.37 -0.75 4.29 3.87 1dj3B1 GLU 313 HB2 -0.33 -0.00 0.22 -0.04 2.09 1.94 1dj3B1 GLU 313 HB3 -0.14 -0.08 0.07 -0.04 1.99 1.81 1dj3B1 GLU 313 HG2 0.00 -0.00 -0.10 -0.04 2.34 2.20 1dj3B1 GLU 313 HG3 0.09 -0.00 -0.10 -0.04 2.34 2.28 1dj3B1 PHE 314 H 0.04 0.59 0.26 -0.55 8.34 8.68 1dj3B1 PHE 314 HA 0.02 0.23 0.43 -0.75 4.62 4.55 1dj3B1 PHE 314 HB2 0.02 0.03 -0.19 -0.04 3.15 2.97 1dj3B1 PHE 314 HB3 0.02 0.02 -0.29 -0.04 3.06 2.77 1dj3B1 PHE 314 HD2 0.01 0.02 -0.30 -0.04 7.28 6.97 1dj3B1 PHE 314 HE2 -0.01 -0.02 -0.08 -0.04 7.38 7.23 1dj3B1 PHE 314 HZ -0.02 -0.06 -0.15 -0.04 7.32 7.05 1dj3B1 GLY 315 H 0.17 0.43 -0.06 -0.55 8.43 8.41 1dj3B1 GLY 315 HA2 0.09 0.06 0.38 -0.51 4.01 4.02 1dj3B1 GLY 315 HA3 0.09 -0.16 0.36 -0.51 4.01 3.79 1dj3B1 THR 316 H 0.08 0.14 0.22 -0.55 8.28 8.18 1dj3B1 THR 316 HA 0.08 0.20 0.49 -0.75 4.39 4.40 1dj3B1 THR 316 HB 0.07 0.03 0.05 -0.04 4.32 4.43 1dj3B1 THR 316 HG23 0.07 0.03 0.07 -0.04 1.22 1.34 1dj3B1 THR 317 H 0.07 -0.16 -0.19 -0.55 8.28 7.45 1dj3B1 THR 317 HA 0.04 0.30 0.86 -0.75 4.39 4.83 1dj3B1 THR 317 HB 0.05 -0.11 0.06 -0.04 4.32 4.28 1dj3B1 THR 317 HG23 0.03 0.01 -0.09 -0.04 1.22 1.14 1dj3B1 THR 318 H 0.06 -0.08 0.03 -0.55 8.28 7.74 1dj3B1 THR 318 HA 0.04 0.21 0.60 -0.75 4.39 4.49 1dj3B1 THR 318 HB 0.05 0.06 0.08 -0.04 4.32 4.46 1dj3B1 THR 318 HG23 0.04 0.01 0.03 -0.04 1.22 1.26 1dj3B1 GLY 319 H 0.07 0.25 -0.30 -0.55 8.43 7.91 1dj3B1 GLY 319 HA2 0.09 0.21 0.17 -0.51 4.01 3.97 1dj3B1 GLY 319 HA3 0.01 0.08 0.22 -0.51 4.01 3.82 1dj3B1 ARG 320 H 0.09 -0.15 -0.65 -0.55 8.46 7.21 1dj3B1 ARG 320 HA 0.12 0.21 0.55 -0.75 4.34 4.46 1dj3B1 ARG 320 HB2 0.08 -0.16 0.02 -0.04 1.90 1.80 1dj3B1 ARG 320 HB3 0.07 0.11 -0.00 -0.04 1.80 1.94 1dj3B1 ARG 320 HG2 0.05 0.07 0.00 -0.04 1.67 1.75 1dj3B1 ARG 320 HG3 0.06 0.00 -0.05 -0.04 1.67 1.64 1dj3B1 ARG 320 HD2 0.05 -0.10 0.04 -0.04 3.22 3.17 1dj3B1 ARG 320 HD3 0.05 0.06 0.04 -0.04 3.22 3.33 1dj3B1 PRO 321 HA -0.04 0.33 0.61 -0.51 4.44 4.84 1dj3B1 PRO 321 HB2 0.02 0.05 -0.04 -0.04 2.28 2.27 1dj3B1 PRO 321 HB3 0.36 0.03 0.10 -0.04 2.02 2.47 1dj3B1 PRO 321 HG2 0.07 -0.02 0.12 -0.04 2.03 2.15 1dj3B1 PRO 321 HG3 0.11 0.02 0.08 -0.04 2.03 2.20 1dj3B1 PRO 321 HD2 0.11 0.02 0.24 -0.04 3.68 4.01 1dj3B1 PRO 321 HD3 0.21 0.22 0.24 -0.04 3.65 4.29 1dj3B1 ARG 322 H -0.16 0.51 0.12 -0.55 8.46 8.37 1dj3B1 ARG 322 HA 0.00 -0.01 0.60 -0.75 4.34 4.18 1dj3B1 ARG 322 HB2 -0.04 0.01 -0.06 -0.04 1.90 1.77 1dj3B1 ARG 322 HB3 0.02 -0.03 -0.21 -0.04 1.80 1.53 1dj3B1 ARG 322 HG2 0.01 -0.02 -0.18 -0.04 1.67 1.44 1dj3B1 ARG 322 HG3 -0.05 0.02 -0.39 -0.04 1.67 1.22 1dj3B1 ARG 322 HD2 0.02 0.03 -0.14 -0.04 3.22 3.08 1dj3B1 ARG 322 HD3 0.03 -0.09 -0.11 -0.04 3.22 3.01 1dj3B1 ARG 323 H 0.03 0.24 0.25 -0.55 8.46 8.42 1dj3B1 ARG 323 HA -0.06 0.04 0.45 -0.75 4.34 4.03 1dj3B1 ARG 323 HB2 0.27 -0.04 0.11 -0.04 1.90 2.19 1dj3B1 ARG 323 HB3 -0.05 -0.02 0.09 -0.04 1.80 1.78 1dj3B1 ARG 323 HG2 -0.01 0.00 0.06 -0.04 1.67 1.68 1dj3B1 ARG 323 HG3 0.03 0.03 0.20 -0.04 1.67 1.90 1dj3B1 ARG 323 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.12 1dj3B1 ARG 323 HD3 -0.01 -0.05 -0.06 -0.04 3.22 3.06 1dj3B1 CYS 324 H -0.19 0.17 0.23 -0.55 8.50 8.17 1dj3B1 CYS 324 HA 0.12 0.31 1.05 -0.75 4.58 5.30 1dj3B1 CYS 324 HB2 -0.19 -0.04 0.11 -0.04 2.97 2.81 1dj3B1 CYS 324 HB3 -0.09 -0.03 0.16 -0.04 2.97 2.98 1dj3B1 GLY 325 H 0.05 0.48 0.26 -0.55 8.43 8.67 1dj3B1 GLY 325 HA2 -0.42 0.00 0.52 -0.51 4.01 3.60 1dj3B1 GLY 325 HA3 -0.20 0.05 0.12 -0.51 4.01 3.48 1dj3B1 TRP 326 H 0.10 0.35 0.19 -0.55 7.97 8.07 1dj3B1 TRP 326 HA 0.16 0.15 0.70 -0.75 4.62 4.88 1dj3B1 TRP 326 HB2 0.28 -0.10 -0.01 -0.04 3.23 3.35 1dj3B1 TRP 326 HB3 0.20 0.30 0.08 -0.04 3.23 3.77 1dj3B1 TRP 326 HD1 -0.38 0.02 -0.04 -0.04 7.22 6.78 1dj3B1 TRP 326 HE1 -0.32 -0.00 -0.03 -0.04 10.20 9.80 1dj3B1 TRP 326 HE3 0.06 0.11 0.14 -0.04 7.59 7.86 1dj3B1 TRP 326 HZ2 -0.14 -0.02 -0.01 -0.04 7.44 7.24 1dj3B1 TRP 326 HZ3 -0.10 0.10 0.12 -0.04 7.13 7.21 1dj3B1 TRP 326 HH2 -0.12 0.22 0.15 -0.04 7.19 7.40 1dj3B1 LEU 327 H 0.54 0.31 0.26 -0.55 8.37 8.93 1dj3B1 LEU 327 HA 0.31 -0.04 0.37 -0.75 4.35 4.23 1dj3B1 LEU 327 HB2 0.32 0.36 0.02 -0.04 1.64 2.30 1dj3B1 LEU 327 HB3 0.32 -0.01 0.18 -0.04 1.64 2.09 1dj3B1 LEU 327 HG 0.15 -0.11 -0.45 -0.04 1.64 1.19 1dj3B1 LEU 327 HD13 0.13 0.00 -0.14 -0.04 0.93 0.89 1dj3B1 LEU 327 HD23 0.06 0.02 -0.08 -0.04 0.89 0.85 1dj3B1 ASP 328 H 0.30 0.15 0.13 -0.55 8.40 8.43 1dj3B1 ASP 328 HA 0.27 0.07 0.80 -0.75 4.63 5.02 1dj3B1 ASP 328 HB2 0.42 0.07 0.10 -0.04 2.71 3.26 1dj3B1 ASP 328 HB3 0.35 -0.01 0.19 -0.04 2.70 3.18 1dj3B1 ILE 329 H 0.13 0.59 0.28 -0.55 8.25 8.70 1dj3B1 ILE 329 HA 0.05 0.06 0.57 -0.75 4.18 4.10 1dj3B1 ILE 329 HB 0.04 0.28 0.18 -0.04 1.89 2.36 1dj3B1 ILE 329 HG12 0.03 -0.03 -0.09 -0.04 1.49 1.36 1dj3B1 ILE 329 HG13 0.09 -0.02 -0.10 -0.04 1.21 1.14 1dj3B1 ILE 329 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 1dj3B1 ILE 329 HD13 0.02 0.01 -0.08 -0.04 0.88 0.79 1dj3B1 VAL 330 H 0.01 0.14 -0.09 -0.55 8.24 7.74 1dj3B1 VAL 330 HA -0.06 0.20 0.39 -0.75 4.13 3.90 1dj3B1 VAL 330 HB -0.40 -0.14 -0.03 -0.04 2.12 1.50 1dj3B1 VAL 330 HG13 -0.48 0.02 -0.21 -0.04 0.97 0.26 1dj3B1 VAL 330 HG23 -0.29 0.09 -0.31 -0.04 0.95 0.40 1dj3B1 ALA 331 H 0.07 0.04 -0.22 -0.55 8.40 7.75 1dj3B1 ALA 331 HA -0.50 0.09 0.37 -0.75 4.34 3.54 1dj3B1 ALA 331 HB3 -0.05 0.03 0.02 -0.04 1.41 1.36 1dj3B1 LEU 332 H 0.01 0.29 -0.33 -0.55 8.37 7.79 1dj3B1 LEU 332 HA -0.04 0.07 0.46 -0.75 4.35 4.08 1dj3B1 LEU 332 HB2 0.02 0.04 0.10 -0.04 1.64 1.75 1dj3B1 LEU 332 HB3 0.02 0.04 0.16 -0.04 1.64 1.82 1dj3B1 LEU 332 HG 0.00 0.05 -0.28 -0.04 1.64 1.37 1dj3B1 LEU 332 HD13 -0.04 -0.02 -0.03 -0.04 0.93 0.79 1dj3B1 LEU 332 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1dj3B1 LYS 333 H 0.00 0.76 -0.08 -0.55 8.42 8.55 1dj3B1 LYS 333 HA -0.00 0.09 0.52 -0.75 4.32 4.17 1dj3B1 LYS 333 HB2 0.00 0.09 0.18 -0.04 1.87 2.10 1dj3B1 LYS 333 HB3 0.01 0.02 0.19 -0.04 1.79 1.98 1dj3B1 LYS 333 HG2 -0.00 -0.09 -0.06 -0.04 1.46 1.27 1dj3B1 LYS 333 HG3 -0.01 0.10 0.13 -0.04 1.46 1.64 1dj3B1 LYS 333 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.64 1dj3B1 LYS 333 HD3 -0.00 0.16 0.07 -0.04 1.68 1.87 1dj3B1 LYS 333 HE2 -0.00 0.01 0.05 -0.04 2.99 3.01 1dj3B1 LYS 333 HE3 0.01 -0.05 0.02 -0.04 2.99 2.93 1dj3B1 TYR 334 H 0.07 0.50 -0.15 -0.55 8.29 8.16 1dj3B1 TYR 334 HA -0.09 0.01 0.42 -0.75 4.56 4.15 1dj3B1 TYR 334 HB2 -0.04 -0.09 0.14 -0.04 3.06 3.02 1dj3B1 TYR 334 HB3 -0.26 0.10 0.21 -0.04 2.98 2.99 1dj3B1 TYR 334 HD2 -0.26 0.03 0.00 -0.04 7.15 6.88 1dj3B1 TYR 334 HE2 -0.11 0.01 -0.05 -0.04 6.85 6.65 1dj3B1 CYS 335 H -0.05 0.54 -0.22 -0.55 8.50 8.22 1dj3B1 CYS 335 HA -0.45 -0.04 0.50 -0.75 4.58 3.83 1dj3B1 CYS 335 HB2 -0.15 0.00 0.11 -0.04 2.97 2.89 1dj3B1 CYS 335 HB3 -0.04 0.15 0.25 -0.04 2.97 3.29 1dj3B1 CYS 336 H -0.04 0.67 -0.09 -0.55 8.50 8.50 1dj3B1 CYS 336 HA 0.03 -0.11 0.42 -0.75 4.58 4.17 1dj3B1 CYS 336 HB2 -0.01 0.24 0.26 -0.04 2.97 3.42 1dj3B1 CYS 336 HB3 0.03 -0.01 0.04 -0.04 2.97 2.99 1dj3B1 ASP 337 H -0.18 0.46 -0.20 -0.55 8.40 7.93 1dj3B1 ASP 337 HA -0.17 0.06 0.48 -0.75 4.63 4.25 1dj3B1 ASP 337 HB2 -0.23 0.10 0.19 -0.04 2.71 2.72 1dj3B1 ASP 337 HB3 -0.17 -0.05 0.03 -0.04 2.70 2.46 1dj3B1 ILE 338 H -0.46 0.40 -0.07 -0.55 8.25 7.57 1dj3B1 ILE 338 HA -0.45 0.00 0.31 -0.75 4.18 3.29 1dj3B1 ILE 338 HB -0.59 0.13 0.17 -0.04 1.89 1.56 1dj3B1 ILE 338 HG12 -0.83 -0.06 0.06 -0.04 1.49 0.62 1dj3B1 ILE 338 HG13 -0.82 0.22 0.15 -0.04 1.21 0.72 1dj3B1 ILE 338 HG23 -0.76 -0.06 -0.11 -0.04 0.93 -0.04 1dj3B1 ILE 338 HD13 -1.09 -0.04 -0.01 -0.04 0.88 -0.29 1dj3B1 ASN 339 H -0.56 0.37 -0.28 -0.55 8.53 7.51 1dj3B1 ASN 339 HA -0.37 0.01 0.87 -0.75 4.76 4.51 1dj3B1 ASN 339 HB2 -1.73 0.08 0.02 -0.04 2.88 1.21 1dj3B1 ASN 339 HB3 -0.73 -0.02 -0.07 -0.04 2.79 1.93 1dj3B1 ASN 339 HD21 -0.20 -0.16 -0.00 -0.04 7.03 6.62 1dj3B1 ASN 339 HD22 -0.50 0.48 0.04 -0.04 7.74 7.72 1dj3B1 GLY 340 H -0.50 0.58 0.06 -0.55 8.43 8.03 1dj3B1 GLY 340 HA2 -0.20 0.08 0.39 -0.51 4.01 3.78 1dj3B1 GLY 340 HA3 -0.19 0.06 0.59 -0.51 4.01 3.95 1dj3B1 PHE 341 H -0.29 0.12 0.14 -0.55 8.34 7.75 1dj3B1 PHE 341 HA -0.06 0.08 0.56 -0.75 4.62 4.45 1dj3B1 PHE 341 HB2 -0.08 -0.01 0.12 -0.04 3.15 3.14 1dj3B1 PHE 341 HB3 -0.07 0.20 0.20 -0.04 3.06 3.35 1dj3B1 PHE 341 HD2 -0.08 0.08 -0.14 -0.04 7.28 7.11 1dj3B1 PHE 341 HE2 -0.10 -0.03 -0.24 -0.04 7.38 6.96 1dj3B1 PHE 341 HZ -0.11 -0.06 -0.21 -0.04 7.32 6.90 1dj3B1 SER 342 H 0.11 0.16 0.37 -0.55 8.46 8.55 1dj3B1 SER 342 HA 0.01 0.16 0.62 -0.75 4.49 4.53 1dj3B1 SER 342 HB2 0.02 0.04 0.08 -0.04 3.95 4.04 1dj3B1 SER 342 HB3 0.03 0.04 0.18 -0.04 3.93 4.14 1dj3B1 SER 343 H -0.00 0.09 0.08 -0.55 8.46 8.08 1dj3B1 SER 343 HA -0.24 0.35 0.69 -0.75 4.49 4.54 1dj3B1 SER 343 HB2 -0.67 -0.12 0.11 -0.04 3.95 3.23 1dj3B1 SER 343 HB3 -0.75 0.08 -0.20 -0.04 3.93 3.02 1dj3B1 LEU 344 H -0.15 0.17 0.34 -0.55 8.37 8.18 1dj3B1 LEU 344 HA -0.16 0.07 0.76 -0.75 4.35 4.27 1dj3B1 LEU 344 HB2 -0.08 -0.03 -0.05 -0.04 1.64 1.43 1dj3B1 LEU 344 HB3 -0.11 -0.02 0.03 -0.04 1.64 1.50 1dj3B1 LEU 344 HG -0.10 0.08 -0.52 -0.04 1.64 1.06 1dj3B1 LEU 344 HD13 -0.07 -0.01 -0.16 -0.04 0.93 0.65 1dj3B1 LEU 344 HD23 -0.29 0.02 0.10 -0.04 0.89 0.67 1dj3B1 ASN 345 H -0.08 0.55 0.12 -0.55 8.53 8.58 1dj3B1 ASN 345 HA 0.15 0.23 0.95 -0.75 4.76 5.34 1dj3B1 ASN 345 HB2 0.03 0.01 -0.14 -0.04 2.88 2.74 1dj3B1 ASN 345 HB3 -0.05 -0.09 0.03 -0.04 2.79 2.63 1dj3B1 ASN 345 HD21 -0.05 0.04 -0.14 -0.04 7.03 6.84 1dj3B1 ASN 345 HD22 -0.09 -0.05 -0.11 -0.04 7.74 7.44 1dj3B1 LEU 346 H 0.04 0.57 0.27 -0.55 8.37 8.70 1dj3B1 LEU 346 HA 0.02 0.43 0.86 -0.75 4.35 4.91 1dj3B1 LEU 346 HB2 0.03 -0.04 0.14 -0.04 1.64 1.73 1dj3B1 LEU 346 HB3 0.08 -0.07 0.28 -0.04 1.64 1.89 1dj3B1 LEU 346 HG 0.08 -0.05 0.01 -0.04 1.64 1.64 1dj3B1 LEU 346 HD13 0.21 0.02 -0.15 -0.04 0.93 0.97 1dj3B1 LEU 346 HD23 0.05 0.09 -0.10 -0.04 0.89 0.89 1dj3B1 THR 347 H 0.01 0.44 0.16 -0.55 8.28 8.35 1dj3B1 THR 347 HA 0.05 -0.02 0.85 -0.75 4.39 4.51 1dj3B1 THR 347 HB 0.01 -0.06 0.15 -0.04 4.32 4.38 1dj3B1 THR 347 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.08 1dj3B1 LYS 348 H 0.06 0.12 0.14 -0.55 8.42 8.18 1dj3B1 LYS 348 HA 0.11 -0.01 0.31 -0.75 4.32 3.97 1dj3B1 LYS 348 HB2 0.02 -0.01 -0.08 -0.04 1.87 1.75 1dj3B1 LYS 348 HB3 0.25 -0.00 0.20 -0.04 1.79 2.19 1dj3B1 LYS 348 HG2 0.08 0.03 0.02 -0.04 1.46 1.55 1dj3B1 LYS 348 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.42 1dj3B1 LYS 348 HD2 -0.03 -0.01 -0.03 -0.04 1.69 1.58 1dj3B1 LYS 348 HD3 0.19 -0.00 0.01 -0.04 1.68 1.84 1dj3B1 LYS 348 HE2 0.08 0.05 0.02 -0.04 2.99 3.10 1dj3B1 LYS 348 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.89 1dj3B1 LEU 349 H 0.14 0.72 0.04 -0.55 8.37 8.73 1dj3B1 LEU 349 HA 0.28 0.12 0.55 -0.75 4.35 4.55 1dj3B1 LEU 349 HB2 0.20 0.09 -0.01 -0.04 1.64 1.88 1dj3B1 LEU 349 HB3 0.19 0.03 -0.03 -0.04 1.64 1.79 1dj3B1 LEU 349 HG 0.43 -0.06 -0.06 -0.04 1.64 1.91 1dj3B1 LEU 349 HD13 0.43 0.01 0.03 -0.04 0.93 1.36 1dj3B1 LEU 349 HD23 0.11 0.01 -0.09 -0.04 0.89 0.88 1dj3B1 ASP 350 H 0.15 0.12 -0.07 -0.55 8.40 8.05 1dj3B1 ASP 350 HA 0.20 0.05 0.44 -0.75 4.63 4.57 1dj3B1 ASP 350 HB2 0.09 -0.05 0.06 -0.04 2.71 2.77 1dj3B1 ASP 350 HB3 0.11 0.09 0.03 -0.04 2.70 2.88 1dj3B1 VAL 351 H 0.14 0.19 -0.67 -0.55 8.24 7.35 1dj3B1 VAL 351 HA -0.02 0.15 0.46 -0.75 4.13 3.97 1dj3B1 VAL 351 HB 0.22 0.14 0.01 -0.04 2.12 2.44 1dj3B1 VAL 351 HG13 -0.23 -0.02 -0.06 -0.04 0.97 0.62 1dj3B1 VAL 351 HG23 0.15 -0.02 -0.11 -0.04 0.95 0.93 1dj3B1 LEU 352 H 0.03 0.30 -0.26 -0.55 8.37 7.89 1dj3B1 LEU 352 HA -0.24 0.10 0.54 -0.75 4.35 4.00 1dj3B1 LEU 352 HB2 -0.11 0.15 0.09 -0.04 1.64 1.73 1dj3B1 LEU 352 HB3 -0.53 -0.05 0.10 -0.04 1.64 1.11 1dj3B1 LEU 352 HG 0.17 0.01 0.02 -0.04 1.64 1.79 1dj3B1 LEU 352 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 1dj3B1 LEU 352 HD23 0.03 0.00 -0.05 -0.04 0.89 0.84 1dj3B1 SER 353 H -0.20 0.17 -0.53 -0.55 8.46 7.36 1dj3B1 SER 353 HA -1.08 0.04 0.48 -0.75 4.49 3.18 1dj3B1 SER 353 HB2 -0.08 0.14 0.03 -0.04 3.95 4.00 1dj3B1 SER 353 HB3 -0.09 -0.20 -0.10 -0.04 3.93 3.51 1dj3B1 GLY 354 H -0.42 0.62 0.51 -0.55 8.43 8.59 1dj3B1 GLY 354 HA2 -0.14 -0.11 0.36 -0.51 4.01 3.61 1dj3B1 GLY 354 HA3 -0.16 0.16 0.65 -0.51 4.01 4.15 1dj3B1 LEU 355 H -0.39 0.44 -0.30 -0.55 8.37 7.57 1dj3B1 LEU 355 HA -0.11 0.11 0.72 -0.75 4.35 4.32 1dj3B1 LEU 355 HB2 -0.26 0.13 0.13 -0.04 1.64 1.61 1dj3B1 LEU 355 HB3 -0.02 0.07 0.01 -0.04 1.64 1.67 1dj3B1 LEU 355 HG -0.19 0.09 -0.12 -0.04 1.64 1.38 1dj3B1 LEU 355 HD13 -0.08 -0.01 0.04 -0.04 0.93 0.84 1dj3B1 LEU 355 HD23 -0.07 -0.01 0.02 -0.04 0.89 0.79 1dj3B1 PRO 356 HA -0.03 0.03 0.38 -0.51 4.44 4.31 1dj3B1 PRO 356 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 1dj3B1 PRO 356 HB3 -0.02 0.04 0.09 -0.04 2.02 2.08 1dj3B1 PRO 356 HG2 -0.00 -0.05 0.13 -0.04 2.03 2.07 1dj3B1 PRO 356 HG3 -0.02 0.03 0.09 -0.04 2.03 2.10 1dj3B1 PRO 356 HD2 -0.03 0.08 0.30 -0.04 3.68 3.99 1dj3B1 PRO 356 HD3 -0.05 0.27 0.27 -0.04 3.65 4.10 1dj3B1 GLU 357 H -0.01 0.20 -0.06 -0.55 8.60 8.19 1dj3B1 GLU 357 HA -0.05 0.33 0.86 -0.75 4.29 4.67 1dj3B1 GLU 357 HB2 -0.03 -0.06 0.02 -0.04 2.09 1.97 1dj3B1 GLU 357 HB3 -0.13 -0.04 -0.06 -0.04 1.99 1.73 1dj3B1 GLU 357 HG2 -0.03 0.09 -0.09 -0.04 2.34 2.26 1dj3B1 GLU 357 HG3 -0.02 -0.07 -0.40 -0.04 2.34 1.81 1dj3B1 ILE 358 H -0.16 0.49 0.13 -0.55 8.25 8.17 1dj3B1 ILE 358 HA -0.60 0.10 0.88 -0.75 4.18 3.80 1dj3B1 ILE 358 HB -0.13 0.05 0.03 -0.04 1.89 1.80 1dj3B1 ILE 358 HG12 -0.06 0.05 -0.21 -0.04 1.49 1.23 1dj3B1 ILE 358 HG13 -0.04 -0.06 0.07 -0.04 1.21 1.14 1dj3B1 ILE 358 HG23 -0.05 -0.00 -0.13 -0.04 0.93 0.70 1dj3B1 ILE 358 HD13 -0.29 0.03 -0.07 -0.04 0.88 0.51 1dj3B1 LYS 359 H -2.69 0.12 0.09 -0.55 8.42 5.38 1dj3B1 LYS 359 HA -0.42 0.25 0.69 -0.75 4.32 4.09 1dj3B1 LYS 359 HB2 -2.28 0.00 -0.03 -0.04 1.87 -0.48 1dj3B1 LYS 359 HB3 -0.63 -0.09 -0.05 -0.04 1.79 0.98 1dj3B1 LYS 359 HG2 -0.50 -0.01 -0.13 -0.04 1.46 0.78 1dj3B1 LYS 359 HG3 -1.12 -0.00 -0.09 -0.04 1.46 0.21 1dj3B1 LYS 359 HD2 -0.65 0.01 -0.05 -0.04 1.69 0.97 1dj3B1 LYS 359 HD3 -0.60 -0.01 -0.07 -0.04 1.68 0.95 1dj3B1 LYS 359 HE2 -0.17 0.00 -0.07 -0.04 2.99 2.72 1dj3B1 LYS 359 HE3 -0.06 0.01 -0.06 -0.04 2.99 2.84 1dj3B1 LEU 360 H 0.02 0.00 0.16 -0.55 8.37 8.01 1dj3B1 LEU 360 HA 0.23 0.22 0.93 -0.75 4.35 4.98 1dj3B1 LEU 360 HB2 0.08 0.02 0.12 -0.04 1.64 1.82 1dj3B1 LEU 360 HB3 0.11 0.03 -0.09 -0.04 1.64 1.65 1dj3B1 LEU 360 HG 0.21 0.04 -0.27 -0.04 1.64 1.58 1dj3B1 LEU 360 HD13 0.00 0.01 -0.08 -0.04 0.93 0.82 1dj3B1 LEU 360 HD23 0.20 0.01 0.01 -0.04 0.89 1.08 1dj3B1 GLY 361 H 0.31 0.56 0.17 -0.55 8.43 8.92 1dj3B1 GLY 361 HA2 -0.10 0.06 0.47 -0.51 4.01 3.94 1dj3B1 GLY 361 HA3 0.15 -0.05 0.35 -0.51 4.01 3.95 1dj3B1 VAL 362 H -0.01 0.48 0.34 -0.55 8.24 8.51 1dj3B1 VAL 362 HA 0.02 0.12 0.95 -0.75 4.13 4.47 1dj3B1 VAL 362 HB 0.02 0.04 0.14 -0.04 2.12 2.28 1dj3B1 VAL 362 HG13 0.01 0.00 -0.07 -0.04 0.97 0.87 1dj3B1 VAL 362 HG23 0.04 0.06 -0.10 -0.04 0.95 0.90 1dj3B1 SER 363 H 0.01 0.26 0.30 -0.55 8.46 8.49 1dj3B1 SER 363 HA 0.03 0.29 0.93 -0.75 4.49 4.99 1dj3B1 SER 363 HB2 0.03 -0.02 0.11 -0.04 3.95 4.03 1dj3B1 SER 363 HB3 0.05 -0.02 0.07 -0.04 3.93 3.99 1dj3B1 TYR 364 H 0.14 0.28 0.14 -0.55 8.29 8.31 1dj3B1 TYR 364 HA -0.03 0.13 0.79 -0.75 4.56 4.70 1dj3B1 TYR 364 HB2 0.00 0.04 0.05 -0.04 3.06 3.11 1dj3B1 TYR 364 HB3 -0.03 0.03 -0.04 -0.04 2.98 2.89 1dj3B1 TYR 364 HD2 -0.06 0.19 -0.07 -0.04 7.15 7.16 1dj3B1 TYR 364 HE2 -0.14 -0.02 -0.06 -0.04 6.85 6.59 1dj3B1 ASN 365 H -0.02 0.58 0.14 -0.55 8.53 8.69 1dj3B1 ASN 365 HA 0.02 0.17 0.75 -0.75 4.76 4.95 1dj3B1 ASN 365 HB2 -0.01 0.23 0.10 -0.04 2.88 3.16 1dj3B1 ASN 365 HB3 -0.01 0.05 -0.05 -0.04 2.79 2.74 1dj3B1 ASN 365 HD21 0.01 0.02 -0.10 -0.04 7.03 6.92 1dj3B1 ASN 365 HD22 0.00 0.04 -0.09 -0.04 7.74 7.65 1dj3B1 GLN 366 H -0.00 0.13 0.21 -0.55 8.47 8.26 1dj3B1 GLN 366 HA -0.03 0.23 0.60 -0.75 4.36 4.40 1dj3B1 GLN 366 HB2 -0.00 -0.50 0.33 -0.04 2.15 1.93 1dj3B1 GLN 366 HB3 -0.01 -0.06 0.22 -0.04 2.02 2.13 1dj3B1 GLN 366 HG2 0.00 0.21 0.09 -0.04 2.40 2.66 1dj3B1 GLN 366 HG3 0.00 -0.01 0.09 -0.04 2.39 2.44 1dj3B1 GLN 366 HE21 -0.01 0.01 0.03 -0.04 6.97 6.96 1dj3B1 GLN 366 HE22 -0.00 -0.01 0.04 -0.04 7.69 7.68 1dj3B1 MET 367 H -0.02 0.18 0.22 -0.55 8.47 8.29 1dj3B1 MET 367 HA -0.03 0.17 0.38 -0.75 4.52 4.29 1dj3B1 MET 367 HB2 -0.01 0.01 0.11 -0.04 2.15 2.21 1dj3B1 MET 367 HB3 -0.02 0.18 0.20 -0.04 2.03 2.35 1dj3B1 MET 367 HG2 -0.01 0.03 0.05 -0.04 2.63 2.66 1dj3B1 MET 367 HG3 -0.01 -0.10 0.15 -0.04 2.56 2.56 1dj3B1 MET 367 HE3 -0.00 0.01 -0.05 -0.04 2.10 2.01 1dj3B1 ASP 368 H -0.01 -0.20 -0.46 -0.55 8.40 7.18 1dj3B1 ASP 368 HA -0.00 0.24 0.84 -0.75 4.63 4.95 1dj3B1 ASP 368 HB2 -0.00 0.05 -0.02 -0.04 2.71 2.70 1dj3B1 ASP 368 HB3 -0.00 0.02 -0.02 -0.04 2.70 2.66 1dj3B1 GLY 369 H -0.00 -0.29 0.01 -0.55 8.43 7.60 1dj3B1 GLY 369 HA2 -0.00 0.09 0.21 -0.51 4.01 3.80 1dj3B1 GLY 369 HA3 0.00 0.25 0.88 -0.51 4.01 4.63 1dj3B1 GLU 370 H 0.00 -0.14 0.23 -0.55 8.60 8.15 1dj3B1 GLU 370 HA 0.01 0.24 0.99 -0.75 4.29 4.77 1dj3B1 GLU 370 HB2 0.00 -0.13 0.17 -0.04 2.09 2.09 1dj3B1 GLU 370 HB3 0.01 0.13 -0.02 -0.04 1.99 2.07 1dj3B1 GLU 370 HG2 0.00 -0.01 -0.17 -0.04 2.34 2.13 1dj3B1 GLU 370 HG3 0.01 0.00 -0.02 -0.04 2.34 2.29 1dj3B1 LYS 371 H 0.02 0.17 0.16 -0.55 8.42 8.22 1dj3B1 LYS 371 HA 0.04 0.18 0.55 -0.75 4.32 4.33 1dj3B1 LYS 371 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 1dj3B1 LYS 371 HB3 0.02 -0.02 0.11 -0.04 1.79 1.86 1dj3B1 LYS 371 HG2 0.03 0.19 -0.18 -0.04 1.46 1.47 1dj3B1 LYS 371 HG3 0.04 -0.10 0.03 -0.04 1.46 1.39 1dj3B1 LYS 371 HD2 0.02 0.03 -0.02 -0.04 1.69 1.68 1dj3B1 LYS 371 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.63 1dj3B1 LYS 371 HE2 0.02 -0.05 -0.03 -0.04 2.99 2.89 1dj3B1 LYS 371 HE3 0.02 0.04 -0.12 -0.04 2.99 2.89 1dj3B1 LEU 372 H 0.07 0.59 0.39 -0.55 8.37 8.88 1dj3B1 LEU 372 HA 0.03 0.04 0.70 -0.75 4.35 4.37 1dj3B1 LEU 372 HB2 0.11 -0.01 0.11 -0.04 1.64 1.82 1dj3B1 LEU 372 HB3 0.06 0.03 0.07 -0.04 1.64 1.76 1dj3B1 LEU 372 HG 0.05 0.10 -0.04 -0.04 1.64 1.71 1dj3B1 LEU 372 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.87 1dj3B1 LEU 372 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.79 1dj3B1 GLN 373 H 0.03 0.11 0.18 -0.55 8.47 8.25 1dj3B1 GLN 373 HA 0.03 0.14 0.55 -0.75 4.36 4.33 1dj3B1 GLN 373 HB2 0.03 -0.05 0.13 -0.04 2.15 2.22 1dj3B1 GLN 373 HB3 0.03 0.03 -0.00 -0.04 2.02 2.03 1dj3B1 GLN 373 HG2 0.02 -0.01 0.03 -0.04 2.40 2.39 1dj3B1 GLN 373 HG3 0.02 0.03 0.05 -0.04 2.39 2.45 1dj3B1 GLN 373 HE21 0.02 0.03 -0.12 -0.04 6.97 6.87 1dj3B1 GLN 373 HE22 0.02 0.02 -0.11 -0.04 7.69 7.58 1dj3B1 SER 374 H 0.04 0.06 -0.07 -0.55 8.46 7.95 1dj3B1 SER 374 HA 0.07 0.22 0.70 -0.75 4.49 4.72 1dj3B1 SER 374 HB2 0.11 0.10 -0.01 -0.04 3.95 4.12 1dj3B1 SER 374 HB3 0.09 0.09 -0.02 -0.04 3.93 4.05 1dj3B1 PHE 375 H 0.15 0.15 0.07 -0.55 8.34 8.16 1dj3B1 PHE 375 HA -0.10 0.06 0.42 -0.75 4.62 4.25 1dj3B1 PHE 375 HB2 -0.32 -0.00 0.02 -0.04 3.15 2.80 1dj3B1 PHE 375 HB3 -0.92 0.02 0.06 -0.04 3.06 2.18 1dj3B1 PHE 375 HD2 -0.44 -0.04 -0.24 -0.04 7.28 6.53 1dj3B1 PHE 375 HE2 0.10 -0.01 -0.06 -0.04 7.38 7.37 1dj3B1 PHE 375 HZ 0.30 -0.03 -0.04 -0.04 7.32 7.51 1dj3B1 PRO 376 HA -0.06 -0.05 0.41 -0.51 4.44 4.23 1dj3B1 PRO 376 HB2 -0.25 0.04 -0.06 -0.04 2.28 1.97 1dj3B1 PRO 376 HB3 -0.09 -0.08 -0.05 -0.04 2.02 1.76 1dj3B1 PRO 376 HG2 -0.10 0.04 -0.06 -0.04 2.03 1.86 1dj3B1 PRO 376 HG3 -0.04 0.05 -0.00 -0.04 2.03 2.00 1dj3B1 PRO 376 HD2 -0.77 0.07 0.13 -0.04 3.68 3.07 1dj3B1 PRO 376 HD3 -0.08 0.17 0.23 -0.04 3.65 3.93 1dj3B1 GLY 377 H 0.01 0.00 0.15 -0.55 8.43 8.04 1dj3B1 GLY 377 HA2 0.12 0.25 0.55 -0.51 4.01 4.41 1dj3B1 GLY 377 HA3 0.07 -0.03 0.36 -0.51 4.01 3.90 1dj3B1 ASP 378 H 0.03 -0.01 0.11 -0.55 8.40 7.98 1dj3B1 ASP 378 HA 0.09 0.21 0.47 -0.75 4.63 4.64 1dj3B1 ASP 378 HB2 0.05 -0.04 0.10 -0.04 2.71 2.77 1dj3B1 ASP 378 HB3 0.04 0.09 0.13 -0.04 2.70 2.91 1dj3B1 LEU 379 H 0.10 0.26 0.19 -0.55 8.37 8.38 1dj3B1 LEU 379 HA 0.07 0.13 0.44 -0.75 4.35 4.23 1dj3B1 LEU 379 HB2 0.14 -0.03 0.06 -0.04 1.64 1.78 1dj3B1 LEU 379 HB3 0.19 0.24 0.12 -0.04 1.64 2.15 1dj3B1 LEU 379 HG 0.10 -0.04 -0.11 -0.04 1.64 1.55 1dj3B1 LEU 379 HD13 0.26 0.01 0.01 -0.04 0.93 1.17 1dj3B1 LEU 379 HD23 0.09 0.01 0.15 -0.04 0.89 1.11 1dj3B1 ASP 380 H 0.05 0.06 -0.20 -0.55 8.40 7.76 1dj3B1 ASP 380 HA 0.02 0.11 0.32 -0.75 4.63 4.33 1dj3B1 ASP 380 HB2 0.02 -0.08 0.04 -0.04 2.71 2.65 1dj3B1 ASP 380 HB3 0.01 0.06 -0.07 -0.04 2.70 2.66 1dj3B1 THR 381 H 0.00 0.10 -0.28 -0.55 8.28 7.55 1dj3B1 THR 381 HA -0.02 0.14 0.53 -0.75 4.39 4.28 1dj3B1 THR 381 HB -0.02 0.02 0.04 -0.04 4.32 4.32 1dj3B1 THR 381 HG23 -0.04 0.01 -0.14 -0.04 1.22 1.01 1dj3B1 LEU 382 H -0.03 0.30 -0.21 -0.55 8.37 7.89 1dj3B1 LEU 382 HA -0.14 0.03 0.34 -0.75 4.35 3.83 1dj3B1 LEU 382 HB2 -0.10 0.10 -0.05 -0.04 1.64 1.54 1dj3B1 LEU 382 HB3 -0.00 -0.01 0.06 -0.04 1.64 1.65 1dj3B1 LEU 382 HG -0.01 -0.07 -0.21 -0.04 1.64 1.31 1dj3B1 LEU 382 HD13 -0.25 -0.01 -0.00 -0.04 0.93 0.62 1dj3B1 LEU 382 HD23 0.13 0.04 -0.08 -0.04 0.89 0.94 1dj3B1 GLU 383 H -0.02 0.74 -0.13 -0.55 8.60 8.64 1dj3B1 GLU 383 HA -0.03 0.00 0.50 -0.75 4.29 4.00 1dj3B1 GLU 383 HB2 0.01 0.04 0.09 -0.04 2.09 2.19 1dj3B1 GLU 383 HB3 -0.00 0.05 -0.02 -0.04 1.99 1.98 1dj3B1 GLU 383 HG2 -0.01 -0.03 0.00 -0.04 2.34 2.27 1dj3B1 GLU 383 HG3 -0.02 0.02 0.14 -0.04 2.34 2.43 1dj3B1 GLN 384 H -0.06 0.26 -0.84 -0.55 8.47 7.28 1dj3B1 GLN 384 HA -0.04 0.19 0.84 -0.75 4.36 4.58 1dj3B1 GLN 384 HB2 -0.02 0.03 -0.09 -0.04 2.15 2.02 1dj3B1 GLN 384 HB3 -0.04 -0.01 0.16 -0.04 2.02 2.10 1dj3B1 GLN 384 HG2 -0.03 -0.07 0.15 -0.04 2.40 2.42 1dj3B1 GLN 384 HG3 -0.02 0.04 0.07 -0.04 2.39 2.43 1dj3B1 GLN 384 HE21 -0.01 -0.03 0.03 -0.04 6.97 6.92 1dj3B1 GLN 384 HE22 -0.01 -0.02 0.06 -0.04 7.69 7.68 1dj3B1 VAL 385 H -0.13 0.21 -0.17 -0.55 8.24 7.60 1dj3B1 VAL 385 HA -0.13 0.23 0.91 -0.75 4.13 4.39 1dj3B1 VAL 385 HB -0.45 -0.08 -0.03 -0.04 2.12 1.51 1dj3B1 VAL 385 HG13 -0.25 0.03 -0.07 -0.04 0.97 0.64 1dj3B1 VAL 385 HG23 -0.46 0.05 -0.00 -0.04 0.95 0.50 1dj3B1 GLN 386 H -0.12 0.63 0.15 -0.55 8.47 8.58 1dj3B1 GLN 386 HA -0.06 0.15 0.80 -0.75 4.36 4.50 1dj3B1 GLN 386 HB2 -0.03 0.08 -0.10 -0.04 2.15 2.06 1dj3B1 GLN 386 HB3 -0.04 -0.08 0.06 -0.04 2.02 1.93 1dj3B1 GLN 386 HG2 -0.01 -0.01 -0.24 -0.04 2.40 2.09 1dj3B1 GLN 386 HG3 -0.01 0.02 -0.03 -0.04 2.39 2.33 1dj3B1 GLN 386 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.88 1dj3B1 GLN 386 HE22 0.01 -0.00 -0.05 -0.04 7.69 7.61 1dj3B1 VAL 387 H -0.08 0.22 0.04 -0.55 8.24 7.87 1dj3B1 VAL 387 HA -0.07 0.14 0.57 -0.75 4.13 4.01 1dj3B1 VAL 387 HB -0.29 0.01 -0.02 -0.04 2.12 1.78 1dj3B1 VAL 387 HG13 -0.36 -0.00 -0.14 -0.04 0.97 0.42 1dj3B1 VAL 387 HG23 -0.06 0.02 -0.11 -0.04 0.95 0.76 1dj3B1 ASN 388 H -0.08 0.42 0.19 -0.55 8.53 8.51 1dj3B1 ASN 388 HA -0.05 0.17 0.88 -0.75 4.76 5.01 1dj3B1 ASN 388 HB2 -0.00 -0.21 0.25 -0.04 2.88 2.87 1dj3B1 ASN 388 HB3 0.00 0.10 0.07 -0.04 2.79 2.92 1dj3B1 ASN 388 HD21 0.00 0.01 -0.15 -0.04 7.03 6.85 1dj3B1 ASN 388 HD22 0.00 0.04 -0.06 -0.04 7.74 7.69 1dj3B1 TYR 389 H 0.05 0.17 0.05 -0.55 8.29 8.01 1dj3B1 TYR 389 HA 0.02 0.31 0.63 -0.75 4.56 4.76 1dj3B1 TYR 389 HB2 -0.04 0.03 0.00 -0.04 3.06 3.01 1dj3B1 TYR 389 HB3 -0.14 -0.17 0.01 -0.04 2.98 2.64 1dj3B1 TYR 389 HD2 -0.00 -0.00 -0.32 -0.04 7.15 6.79 1dj3B1 TYR 389 HE2 0.22 0.03 -0.13 -0.04 6.85 6.93 1dj3B1 GLU 390 H 0.11 -0.05 0.12 -0.55 8.60 8.23 1dj3B1 GLU 390 HA 0.03 0.13 0.73 -0.75 4.29 4.42 1dj3B1 GLU 390 HB2 0.04 0.06 -0.09 -0.04 2.09 2.05 1dj3B1 GLU 390 HB3 0.04 -0.03 0.20 -0.04 1.99 2.16 1dj3B1 GLU 390 HG2 0.03 0.07 -0.11 -0.04 2.34 2.28 1dj3B1 GLU 390 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 1dj3B1 VAL 391 H -0.02 0.13 0.05 -0.55 8.24 7.85 1dj3B1 VAL 391 HA -0.17 0.06 0.53 -0.75 4.13 3.79 1dj3B1 VAL 391 HB -0.11 -0.06 0.02 -0.04 2.12 1.93 1dj3B1 VAL 391 HG13 -0.02 0.01 0.02 -0.04 0.97 0.94 1dj3B1 VAL 391 HG23 -0.09 -0.01 -0.18 -0.04 0.95 0.63 1dj3B1 LEU 392 H -0.09 0.31 0.26 -0.55 8.37 8.31 1dj3B1 LEU 392 HA 0.03 0.18 0.90 -0.75 4.35 4.71 1dj3B1 LEU 392 HB2 0.11 0.05 0.11 -0.04 1.64 1.86 1dj3B1 LEU 392 HB3 0.13 0.07 0.07 -0.04 1.64 1.86 1dj3B1 LEU 392 HG 0.08 0.09 -0.16 -0.04 1.64 1.61 1dj3B1 LEU 392 HD13 0.26 -0.01 -0.04 -0.04 0.93 1.09 1dj3B1 LEU 392 HD23 0.06 0.03 -0.06 -0.04 0.89 0.88 1dj3B1 PRO 393 HA 0.04 0.06 0.59 -0.51 4.44 4.62 1dj3B1 PRO 393 HB2 0.08 -0.03 0.15 -0.04 2.28 2.44 1dj3B1 PRO 393 HB3 0.06 0.02 0.13 -0.04 2.02 2.19 1dj3B1 PRO 393 HG2 0.04 0.01 0.10 -0.04 2.03 2.14 1dj3B1 PRO 393 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1dj3B1 PRO 393 HD2 0.07 0.11 0.22 -0.04 3.68 4.03 1dj3B1 PRO 393 HD3 0.04 0.15 0.24 -0.04 3.65 4.04 1dj3B1 GLY 394 H 0.05 0.42 0.25 -0.55 8.43 8.61 1dj3B1 GLY 394 HA2 0.21 0.08 0.54 -0.51 4.01 4.32 1dj3B1 GLY 394 HA3 -0.03 0.35 0.24 -0.51 4.01 4.06 1dj3B1 TRP 395 H -0.32 0.39 0.17 -0.55 7.97 7.67 1dj3B1 TRP 395 HA -0.01 0.11 0.53 -0.75 4.62 4.49 1dj3B1 TRP 395 HB2 -0.01 -0.05 0.01 -0.04 3.23 3.13 1dj3B1 TRP 395 HB3 -0.02 0.08 -0.30 -0.04 3.23 2.96 1dj3B1 TRP 395 HD1 -0.01 -0.05 -0.16 -0.04 7.22 6.96 1dj3B1 TRP 395 HE1 -0.00 0.08 -0.01 -0.04 10.20 10.23 1dj3B1 TRP 395 HE3 -0.05 0.04 -0.33 -0.04 7.59 7.20 1dj3B1 TRP 395 HZ2 0.00 0.11 -0.06 -0.04 7.44 7.45 1dj3B1 TRP 395 HZ3 -0.23 0.10 -0.08 -0.04 7.13 6.87 1dj3B1 TRP 395 HH2 -0.12 0.02 -0.01 -0.04 7.19 7.04 1dj3B1 ASP 396 H 0.18 0.23 0.01 -0.55 8.40 8.27 1dj3B1 ASP 396 HA -0.08 0.03 0.89 -0.75 4.63 4.71 1dj3B1 ASP 396 HB2 0.04 0.02 0.23 -0.04 2.71 2.95 1dj3B1 ASP 396 HB3 -0.01 0.05 0.09 -0.04 2.70 2.79 1dj3B1 SER 397 H 0.16 0.21 -0.10 -0.55 8.46 8.18 1dj3B1 SER 397 HA 0.10 0.10 0.63 -0.75 4.49 4.57 1dj3B1 SER 397 HB2 0.20 0.02 -0.37 -0.04 3.95 3.76 1dj3B1 SER 397 HB3 0.31 -0.04 -0.06 -0.04 3.93 4.10 1dj3B1 ASP 398 H 0.07 0.17 0.08 -0.55 8.40 8.18 1dj3B1 ASP 398 HA 0.08 0.07 0.53 -0.75 4.63 4.56 1dj3B1 ASP 398 HB2 0.03 0.05 0.13 -0.04 2.71 2.88 1dj3B1 ASP 398 HB3 0.04 0.02 0.20 -0.04 2.70 2.92 1dj3B1 ILE 399 H 0.14 0.21 0.31 -0.55 8.25 8.36 1dj3B1 ILE 399 HA 0.06 0.22 0.98 -0.75 4.18 4.69 1dj3B1 ILE 399 HB 0.06 0.00 0.18 -0.04 1.89 2.10 1dj3B1 ILE 399 HG12 0.29 0.08 0.17 -0.04 1.49 2.00 1dj3B1 ILE 399 HG13 0.16 -0.02 -0.06 -0.04 1.21 1.25 1dj3B1 ILE 399 HG23 0.07 0.06 -0.08 -0.04 0.93 0.95 1dj3B1 ILE 399 HD13 0.27 0.02 -0.15 -0.04 0.88 0.98 1dj3B1 SER 400 H 0.06 0.07 -0.08 -0.55 8.46 7.97 1dj3B1 SER 400 HA 0.05 0.41 0.53 -0.75 4.49 4.72 1dj3B1 SER 400 HB2 0.02 0.03 0.26 -0.04 3.95 4.22 1dj3B1 SER 400 HB3 0.04 -0.04 0.17 -0.04 3.93 4.06 1dj3B1 SER 401 H 0.04 -0.08 -1.00 -0.55 8.46 6.87 1dj3B1 SER 401 HA 0.03 0.23 0.84 -0.75 4.49 4.83 1dj3B1 SER 401 HB2 0.02 -0.01 -0.00 -0.04 3.95 3.92 1dj3B1 SER 401 HB3 0.02 -0.00 -0.13 -0.04 3.93 3.78 1dj3B1 VAL 402 H 0.03 0.25 -0.01 -0.55 8.24 7.95 1dj3B1 VAL 402 HA 0.02 -0.04 0.46 -0.75 4.13 3.81 1dj3B1 VAL 402 HB 0.02 0.06 0.09 -0.04 2.12 2.25 1dj3B1 VAL 402 HG13 -0.02 -0.01 -0.25 -0.04 0.97 0.66 1dj3B1 VAL 402 HG23 0.00 -0.03 0.04 -0.04 0.95 0.92 1dj3B1 ARG 403 H 0.03 0.01 0.23 -0.55 8.46 8.17 1dj3B1 ARG 403 HA 0.06 0.26 0.77 -0.75 4.34 4.68 1dj3B1 ARG 403 HB2 0.05 -0.09 0.09 -0.04 1.90 1.91 1dj3B1 ARG 403 HB3 0.08 0.04 0.06 -0.04 1.80 1.94 1dj3B1 ARG 403 HG2 0.04 0.16 -0.10 -0.04 1.67 1.73 1dj3B1 ARG 403 HG3 0.05 -0.05 -0.02 -0.04 1.67 1.61 1dj3B1 ARG 403 HD2 0.05 -0.07 -0.15 -0.04 3.22 3.01 1dj3B1 ARG 403 HD3 0.07 0.11 0.00 -0.04 3.22 3.36 1dj3B1 SER 404 H 0.04 -0.04 0.12 -0.55 8.46 8.04 1dj3B1 SER 404 HA 0.09 0.25 0.85 -0.75 4.49 4.93 1dj3B1 SER 404 HB2 0.02 -0.04 0.10 -0.04 3.95 3.99 1dj3B1 SER 404 HB3 0.05 -0.08 0.11 -0.04 3.93 3.96 1dj3B1 TYR 405 H 0.17 0.23 0.17 -0.55 8.29 8.31 1dj3B1 TYR 405 HA -0.01 0.15 0.43 -0.75 4.56 4.37 1dj3B1 TYR 405 HB2 0.00 0.19 0.03 -0.04 3.06 3.24 1dj3B1 TYR 405 HB3 -0.01 -0.03 0.09 -0.04 2.98 2.99 1dj3B1 TYR 405 HD2 -0.02 0.01 -0.13 -0.04 7.15 6.97 1dj3B1 TYR 405 HE2 -0.02 0.00 -0.07 -0.04 6.85 6.72 1dj3B1 SER 406 H 0.05 0.09 -0.02 -0.55 8.46 8.03 1dj3B1 SER 406 HA -0.17 0.13 0.46 -0.75 4.49 4.15 1dj3B1 SER 406 HB2 -0.03 0.05 0.01 -0.04 3.95 3.93 1dj3B1 SER 406 HB3 0.01 0.03 0.09 -0.04 3.93 4.01 1dj3B1 GLU 407 H -0.06 0.04 -0.61 -0.55 8.60 7.42 1dj3B1 GLU 407 HA -0.06 0.10 0.41 -0.75 4.29 3.98 1dj3B1 GLU 407 HB2 -0.03 0.10 -0.03 -0.04 2.09 2.09 1dj3B1 GLU 407 HB3 -0.03 -0.00 0.07 -0.04 1.99 1.99 1dj3B1 GLU 407 HG2 -0.02 0.05 -0.03 -0.04 2.34 2.30 1dj3B1 GLU 407 HG3 -0.01 -0.11 -0.05 -0.04 2.34 2.13 1dj3B1 LEU 408 H -0.23 0.31 -0.52 -0.55 8.37 7.38 1dj3B1 LEU 408 HA -0.17 0.06 0.48 -0.75 4.35 3.97 1dj3B1 LEU 408 HB2 -0.43 0.11 0.04 -0.04 1.64 1.31 1dj3B1 LEU 408 HB3 -0.31 -0.06 0.02 -0.04 1.64 1.25 1dj3B1 LEU 408 HG -0.16 0.07 -0.02 -0.04 1.64 1.49 1dj3B1 LEU 408 HD13 -0.18 -0.01 -0.08 -0.04 0.93 0.61 1dj3B1 LEU 408 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 1dj3B1 PRO 409 HA -0.17 0.13 0.50 -0.51 4.44 4.39 1dj3B1 PRO 409 HB2 -0.69 -0.18 0.01 -0.04 2.28 1.38 1dj3B1 PRO 409 HB3 -0.24 0.04 0.08 -0.04 2.02 1.86 1dj3B1 PRO 409 HG2 -0.48 0.05 0.01 -0.04 2.03 1.57 1dj3B1 PRO 409 HG3 -0.16 0.12 0.02 -0.04 2.03 1.97 1dj3B1 PRO 409 HD2 -0.49 0.05 0.16 -0.04 3.68 3.36 1dj3B1 PRO 409 HD3 -0.21 0.22 0.18 -0.04 3.65 3.80 1dj3B1 GLN 410 H -0.12 0.19 0.17 -0.55 8.47 8.16 1dj3B1 GLN 410 HA -0.13 0.14 0.40 -0.75 4.36 4.03 1dj3B1 GLN 410 HB2 -0.06 0.06 0.14 -0.04 2.15 2.25 1dj3B1 GLN 410 HB3 -0.05 -0.01 0.10 -0.04 2.02 2.02 1dj3B1 GLN 410 HG2 -0.03 0.00 -0.10 -0.04 2.40 2.22 1dj3B1 GLN 410 HG3 -0.04 0.02 0.06 -0.04 2.39 2.39 1dj3B1 GLN 410 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 1dj3B1 GLN 410 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.60 1dj3B1 ALA 411 H -0.13 0.08 -0.15 -0.55 8.40 7.65 1dj3B1 ALA 411 HA -0.01 0.11 0.48 -0.75 4.34 4.16 1dj3B1 ALA 411 HB3 0.09 0.09 -0.07 -0.04 1.41 1.48 1dj3B1 ALA 412 H -0.54 0.09 -0.47 -0.55 8.40 6.94 1dj3B1 ALA 412 HA -0.71 0.15 0.56 -0.75 4.34 3.59 1dj3B1 ALA 412 HB3 -1.20 0.04 0.00 -0.04 1.41 0.21 1dj3B1 ARG 413 H -0.25 0.51 -0.13 -0.55 8.46 8.04 1dj3B1 ARG 413 HA -0.02 0.04 0.45 -0.75 4.34 4.05 1dj3B1 ARG 413 HB2 -0.12 0.06 0.09 -0.04 1.90 1.89 1dj3B1 ARG 413 HB3 -0.06 -0.03 -0.02 -0.04 1.80 1.65 1dj3B1 ARG 413 HG2 -0.68 -0.02 -0.03 -0.04 1.67 0.89 1dj3B1 ARG 413 HG3 -0.33 0.18 -0.14 -0.04 1.67 1.33 1dj3B1 ARG 413 HD2 -0.34 -0.09 -0.06 -0.04 3.22 2.70 1dj3B1 ARG 413 HD3 -0.42 0.12 -0.06 -0.04 3.22 2.82 1dj3B1 ARG 414 H -0.04 0.46 -0.22 -0.55 8.46 8.11 1dj3B1 ARG 414 HA 0.04 0.01 0.32 -0.75 4.34 3.95 1dj3B1 ARG 414 HB2 0.01 0.02 0.12 -0.04 1.90 2.01 1dj3B1 ARG 414 HB3 0.03 0.10 0.11 -0.04 1.80 2.00 1dj3B1 ARG 414 HG2 0.05 -0.01 0.01 -0.04 1.67 1.68 1dj3B1 ARG 414 HG3 0.08 0.01 -0.19 -0.04 1.67 1.53 1dj3B1 ARG 414 HD2 0.02 -0.01 0.02 -0.04 3.22 3.22 1dj3B1 ARG 414 HD3 0.03 0.00 0.01 -0.04 3.22 3.22 1dj3B1 TYR 415 H 0.14 0.17 -0.77 -0.55 8.29 7.28 1dj3B1 TYR 415 HA 0.07 0.05 0.42 -0.75 4.56 4.35 1dj3B1 TYR 415 HB2 0.13 0.17 0.15 -0.04 3.06 3.48 1dj3B1 TYR 415 HB3 0.07 0.15 0.17 -0.04 2.98 3.33 1dj3B1 TYR 415 HD2 0.16 0.00 -0.02 -0.04 7.15 7.25 1dj3B1 TYR 415 HE2 0.16 0.00 -0.04 -0.04 6.85 6.93 1dj3B1 VAL 416 H 0.14 0.43 -0.01 -0.55 8.24 8.25 1dj3B1 VAL 416 HA -0.09 0.03 0.43 -0.75 4.13 3.75 1dj3B1 VAL 416 HB 0.04 -0.06 0.07 -0.04 2.12 2.13 1dj3B1 VAL 416 HG13 0.16 0.06 0.06 -0.04 0.97 1.21 1dj3B1 VAL 416 HG23 0.14 0.06 -0.02 -0.04 0.95 1.09 1dj3B1 GLU 417 H 0.05 0.52 -0.28 -0.55 8.60 8.34 1dj3B1 GLU 417 HA 0.00 -0.00 0.30 -0.75 4.29 3.83 1dj3B1 GLU 417 HB2 0.04 0.09 0.07 -0.04 2.09 2.24 1dj3B1 GLU 417 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.92 1dj3B1 GLU 417 HG2 0.05 -0.05 -0.02 -0.04 2.34 2.28 1dj3B1 GLU 417 HG3 0.11 0.09 0.04 -0.04 2.34 2.54 1dj3B1 ARG 418 H -0.01 0.52 -0.23 -0.55 8.46 8.18 1dj3B1 ARG 418 HA -0.01 0.02 0.44 -0.75 4.34 4.04 1dj3B1 ARG 418 HB2 0.02 0.07 0.13 -0.04 1.90 2.08 1dj3B1 ARG 418 HB3 -0.03 0.11 0.10 -0.04 1.80 1.94 1dj3B1 ARG 418 HG2 0.03 0.00 -0.02 -0.04 1.67 1.64 1dj3B1 ARG 418 HG3 -0.01 -0.04 -0.10 -0.04 1.67 1.48 1dj3B1 ARG 418 HD2 0.00 -0.01 0.12 -0.04 3.22 3.29 1dj3B1 ARG 418 HD3 0.02 0.00 0.02 -0.04 3.22 3.22 1dj3B1 ILE 419 H -0.13 0.42 -0.32 -0.55 8.25 7.67 1dj3B1 ILE 419 HA -0.08 0.02 0.53 -0.75 4.18 3.90 1dj3B1 ILE 419 HB -0.13 0.16 0.22 -0.04 1.89 2.10 1dj3B1 ILE 419 HG12 -0.26 -0.08 -0.02 -0.04 1.49 1.09 1dj3B1 ILE 419 HG13 -0.46 0.28 0.07 -0.04 1.21 1.06 1dj3B1 ILE 419 HG23 -0.07 -0.02 -0.16 -0.04 0.93 0.65 1dj3B1 ILE 419 HD13 -0.51 -0.03 -0.07 -0.04 0.88 0.22 1dj3B1 GLU 420 H -0.05 0.67 0.08 -0.55 8.60 8.75 1dj3B1 GLU 420 HA -0.04 0.15 0.29 -0.75 4.29 3.94 1dj3B1 GLU 420 HB2 -0.03 -0.02 -0.08 -0.04 2.09 1.92 1dj3B1 GLU 420 HB3 -0.04 -0.09 0.08 -0.04 1.99 1.90 1dj3B1 GLU 420 HG2 -0.03 0.14 0.12 -0.04 2.34 2.53 1dj3B1 GLU 420 HG3 -0.02 0.11 -0.15 -0.04 2.34 2.24 1dj3B1 GLU 421 H -0.03 0.16 -0.92 -0.55 8.60 7.27 1dj3B1 GLU 421 HA -0.01 0.08 0.52 -0.75 4.29 4.12 1dj3B1 GLU 421 HB2 -0.01 0.20 0.10 -0.04 2.09 2.34 1dj3B1 GLU 421 HB3 -0.01 0.07 0.13 -0.04 1.99 2.14 1dj3B1 GLU 421 HG2 -0.00 -0.01 -0.12 -0.04 2.34 2.17 1dj3B1 GLU 421 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 1dj3B1 LEU 422 H -0.02 0.46 0.02 -0.55 8.37 8.29 1dj3B1 LEU 422 HA -0.00 0.05 0.49 -0.75 4.35 4.12 1dj3B1 LEU 422 HB2 -0.01 0.07 0.22 -0.04 1.64 1.87 1dj3B1 LEU 422 HB3 -0.00 -0.07 0.02 -0.04 1.64 1.55 1dj3B1 LEU 422 HG -0.00 0.04 0.08 -0.04 1.64 1.72 1dj3B1 LEU 422 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.86 1dj3B1 LEU 422 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1dj3B1 ALA 423 H -0.02 0.74 -0.04 -0.55 8.40 8.54 1dj3B1 ALA 423 HA -0.01 0.03 0.54 -0.75 4.34 4.15 1dj3B1 ALA 423 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.31 1dj3B1 GLY 424 H -0.01 0.24 -0.59 -0.55 8.43 7.52 1dj3B1 GLY 424 HA2 -0.01 0.05 0.28 -0.51 4.01 3.82 1dj3B1 GLY 424 HA3 -0.01 0.08 0.52 -0.51 4.01 4.09 1dj3B1 VAL 425 H -0.01 0.01 -0.62 -0.55 8.24 7.07 1dj3B1 VAL 425 HA -0.02 0.26 0.89 -0.75 4.13 4.50 1dj3B1 VAL 425 HB -0.02 0.03 -0.25 -0.04 2.12 1.83 1dj3B1 VAL 425 HG13 0.03 0.02 -0.10 -0.04 0.97 0.87 1dj3B1 VAL 425 HG23 0.02 -0.03 -0.12 -0.04 0.95 0.78 1dj3B1 PRO 426 HA -0.03 0.02 0.43 -0.51 4.44 4.35 1dj3B1 PRO 426 HB2 0.09 0.00 -0.05 -0.04 2.28 2.27 1dj3B1 PRO 426 HB3 0.02 0.04 0.08 -0.04 2.02 2.11 1dj3B1 PRO 426 HG2 -0.29 -0.08 0.10 -0.04 2.03 1.72 1dj3B1 PRO 426 HG3 -0.01 0.04 0.08 -0.04 2.03 2.10 1dj3B1 PRO 426 HD2 -0.07 0.27 0.26 -0.04 3.68 4.10 1dj3B1 PRO 426 HD3 -0.03 0.19 0.22 -0.04 3.65 3.99 1dj3B1 VAL 427 H -0.02 0.16 0.15 -0.55 8.24 7.97 1dj3B1 VAL 427 HA -0.06 0.11 0.89 -0.75 4.13 4.31 1dj3B1 VAL 427 HB -0.05 -0.03 0.10 -0.04 2.12 2.11 1dj3B1 VAL 427 HG13 -0.01 -0.03 -0.11 -0.04 0.97 0.78 1dj3B1 VAL 427 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.85 1dj3B1 HIS 428 H -0.06 0.50 0.38 -0.55 8.41 8.69 1dj3B1 HIS 428 HA -0.32 0.17 1.00 -0.75 4.63 4.73 1dj3B1 HIS 428 HB2 -0.54 -0.03 0.04 -0.04 3.26 2.70 1dj3B1 HIS 428 HB3 -0.94 0.00 0.05 -0.04 3.20 2.27 1dj3B1 HIS 428 HD2 -0.16 0.11 -0.94 -0.04 6.97 5.94 1dj3B1 HIS 428 HE1 -0.03 0.03 -0.09 -0.04 7.75 7.62 1dj3B1 TYR 429 H -0.01 0.29 0.34 -0.55 8.29 8.35 1dj3B1 TYR 429 HA -0.15 0.44 0.91 -0.75 4.56 5.00 1dj3B1 TYR 429 HB2 -0.06 -0.16 0.07 -0.04 3.06 2.86 1dj3B1 TYR 429 HB3 -0.16 0.06 -0.01 -0.04 2.98 2.83 1dj3B1 TYR 429 HD2 -0.15 0.03 -0.16 -0.04 7.15 6.83 1dj3B1 TYR 429 HE2 0.18 -0.03 -0.16 -0.04 6.85 6.80 1dj3B1 ILE 430 H -0.02 0.61 0.20 -0.55 8.25 8.50 1dj3B1 ILE 430 HA 0.06 0.32 1.01 -0.75 4.18 4.82 1dj3B1 ILE 430 HB 0.08 -0.03 0.08 -0.04 1.89 1.97 1dj3B1 ILE 430 HG12 0.06 0.03 -0.15 -0.04 1.49 1.39 1dj3B1 ILE 430 HG13 0.02 -0.06 -0.50 -0.04 1.21 0.62 1dj3B1 ILE 430 HG23 0.11 0.01 -0.10 -0.04 0.93 0.91 1dj3B1 ILE 430 HD13 0.20 -0.00 -0.14 -0.04 0.88 0.90 1dj3B1 GLY 431 H 0.06 0.50 0.16 -0.55 8.43 8.60 1dj3B1 GLY 431 HA2 0.03 0.29 0.82 -0.51 4.01 4.65 1dj3B1 GLY 431 HA3 0.04 -0.08 0.43 -0.51 4.01 3.89 1dj3B1 VAL 432 H 0.04 0.67 0.25 -0.55 8.24 8.65 1dj3B1 VAL 432 HA 0.09 -0.17 0.89 -0.75 4.13 4.19 1dj3B1 VAL 432 HB 0.07 -0.05 0.04 -0.04 2.12 2.15 1dj3B1 VAL 432 HG13 0.09 -0.02 -0.25 -0.04 0.97 0.75 1dj3B1 VAL 432 HG23 0.05 0.08 -0.13 -0.04 0.95 0.90 1dj3B1 GLY 433 H 0.04 0.19 0.07 -0.55 8.43 8.18 1dj3B1 GLY 433 HA2 0.02 0.07 0.39 -0.51 4.01 3.97 1dj3B1 GLY 433 HA3 0.01 0.13 0.55 -0.51 4.01 4.19 1dj3B1 PRO 434 HA 0.03 0.08 0.55 -0.51 4.44 4.59 1dj3B1 PRO 434 HB2 -0.16 0.03 -0.03 -0.04 2.28 2.08 1dj3B1 PRO 434 HB3 0.02 0.05 0.10 -0.04 2.02 2.15 1dj3B1 PRO 434 HG2 -0.24 0.00 0.06 -0.04 2.03 1.80 1dj3B1 PRO 434 HG3 -0.10 0.10 0.06 -0.04 2.03 2.05 1dj3B1 PRO 434 HD2 -0.04 0.12 0.26 -0.04 3.68 3.98 1dj3B1 PRO 434 HD3 -0.00 0.15 0.15 -0.04 3.65 3.90 1dj3B1 GLY 435 H -0.10 0.04 -0.23 -0.55 8.43 7.59 1dj3B1 GLY 435 HA2 -0.11 0.07 0.38 -0.51 4.01 3.84 1dj3B1 GLY 435 HA3 -0.06 0.00 0.26 -0.51 4.01 3.70 1dj3B1 ARG 436 H 0.09 0.22 0.16 -0.55 8.46 8.38 1dj3B1 ARG 436 HA 0.09 0.09 0.36 -0.75 4.34 4.12 1dj3B1 ARG 436 HB2 0.13 0.31 0.21 -0.04 1.90 2.51 1dj3B1 ARG 436 HB3 0.10 -0.05 0.04 -0.04 1.80 1.85 1dj3B1 ARG 436 HG2 0.11 0.00 -0.16 -0.04 1.67 1.57 1dj3B1 ARG 436 HG3 0.12 -0.00 -0.02 -0.04 1.67 1.72 1dj3B1 ARG 436 HD2 0.10 -0.06 -0.12 -0.04 3.22 3.10 1dj3B1 ARG 436 HD3 0.13 0.04 -0.07 -0.04 3.22 3.28 1dj3B1 ASP 437 H 0.05 -0.02 -0.29 -0.55 8.40 7.60 1dj3B1 ASP 437 HA 0.08 0.16 0.54 -0.75 4.63 4.65 1dj3B1 ASP 437 HB2 0.06 0.00 0.04 -0.04 2.71 2.77 1dj3B1 ASP 437 HB3 0.04 -0.04 -0.01 -0.04 2.70 2.66 1dj3B1 ALA 438 H 0.03 0.10 -0.45 -0.55 8.40 7.53 1dj3B1 ALA 438 HA 0.04 0.15 0.27 -0.75 4.34 4.05 1dj3B1 ALA 438 HB3 0.02 0.02 -0.06 -0.04 1.41 1.35 1dj3B1 LEU 439 H 0.05 0.67 0.08 -0.55 8.37 8.63 1dj3B1 LEU 439 HA -0.01 0.09 0.94 -0.75 4.35 4.61 1dj3B1 LEU 439 HB2 -0.01 0.03 -0.34 -0.04 1.64 1.28 1dj3B1 LEU 439 HB3 -0.05 0.05 -0.05 -0.04 1.64 1.55 1dj3B1 LEU 439 HG -0.32 0.05 -0.26 -0.04 1.64 1.07 1dj3B1 LEU 439 HD13 -0.02 -0.00 -0.28 -0.04 0.93 0.58 1dj3B1 LEU 439 HD23 -0.11 -0.01 -0.13 -0.04 0.89 0.60 1dj3B1 ILE 440 H -0.03 0.55 0.27 -0.55 8.25 8.48 1dj3B1 ILE 440 HA 0.07 0.33 0.83 -0.75 4.18 4.66 1dj3B1 ILE 440 HB 0.07 -0.09 0.05 -0.04 1.89 1.87 1dj3B1 ILE 440 HG12 0.07 0.04 -0.45 -0.04 1.49 1.11 1dj3B1 ILE 440 HG13 0.05 -0.02 -0.17 -0.04 1.21 1.03 1dj3B1 ILE 440 HG23 0.18 -0.02 -0.41 -0.04 0.93 0.64 1dj3B1 ILE 440 HD13 0.06 -0.01 -0.21 -0.04 0.88 0.67 1dj3B1 TYR 441 H 0.24 0.22 0.21 -0.55 8.29 8.41 1dj3B1 TYR 441 HA -0.07 0.30 0.99 -0.75 4.56 5.02 1dj3B1 TYR 441 HB2 -0.01 -0.05 0.22 -0.04 3.06 3.18 1dj3B1 TYR 441 HB3 -0.08 0.09 0.12 -0.04 2.98 3.07 1dj3B1 TYR 441 HD2 0.06 0.01 0.07 -0.04 7.15 7.25 1dj3B1 TYR 441 HE2 0.19 0.02 -0.03 -0.04 6.85 6.98 1dj3B1 LYS 442 H -0.19 0.42 0.02 -0.55 8.42 8.11 1dj3B1 LYS 442 HA -0.26 0.15 0.67 -0.75 4.32 4.12 1dj3B1 LYS 442 HB2 -0.37 -0.06 -0.23 -0.04 1.87 1.16 1dj3B1 LYS 442 HB3 -0.24 0.21 0.01 -0.04 1.79 1.73 1dj3B1 LYS 442 HG2 -0.36 0.01 0.06 -0.04 1.46 1.13 1dj3B1 LYS 442 HG3 -1.07 -0.05 -0.01 -0.04 1.46 0.29 1dj3B1 LYS 442 HD2 -0.51 -0.07 -0.07 -0.04 1.69 1.00 1dj3B1 LYS 442 HD3 -0.21 0.18 0.03 -0.04 1.68 1.64 1dj3B1 LYS 442 HE2 -0.33 -0.02 -0.03 -0.04 2.99 2.57 1dj3B1 LYS 442 HE3 -0.12 -0.05 -0.04 -0.04 2.99 2.74