============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 7 1.040 5.226 -14.250 83.443 -99.200 -91.000 TRP6 7 1.020 5.753 -14.219 81.144 -99.200 -91.000 PHE 8 1.000 10.015 -5.206 84.115 -99.200 -91.000 TRP 13 1.040 4.502 1.827 77.104 -99.200 -91.000 TRP6 13 1.020 6.613 2.884 77.199 -99.200 -91.000 HIS 18 0.900 5.849 -4.858 74.111 -99.200 -91.000 PHE 27 1.000 21.740 -2.480 91.304 -99.200 -91.000 TYR 33 0.840 21.650 12.011 87.789 -99.200 -91.000 PHE 39 1.000 14.229 -8.331 83.983 -99.200 -91.000 TYR 44 0.840 12.952 -11.692 74.146 -99.200 -91.000 TYR 64 0.840 18.361 2.325 70.594 -99.200 -91.000 HIS 69 0.900 27.100 0.411 62.573 -99.200 -91.000 HIS 98 0.900 31.345 3.329 61.299 -99.200 -91.000 PHE 118 1.000 25.086 -7.369 87.417 -99.200 -91.000 PHE 119 1.000 23.265 -5.721 80.644 -99.200 -91.000 TYR 126 0.840 30.829 2.119 79.166 -99.200 -91.000 PHE 141 1.000 31.172 16.399 76.519 -99.200 -91.000 TYR 150 0.840 32.098 16.332 69.689 -99.200 -91.000 PHE 168 1.000 13.156 13.212 73.027 -99.200 -91.000 PHE 172 1.000 20.378 17.611 72.928 -99.200 -91.000 PHE 173 1.000 16.376 18.277 68.613 -99.200 -91.000 TRP 194 1.040 2.831 0.932 64.395 -99.200 -91.000 TRP6 194 1.020 0.778 0.514 63.301 -99.200 -91.000 HIS 196 0.900 5.425 7.500 71.552 -99.200 -91.000 PHE 210 1.000 20.125 19.720 63.482 -99.200 -91.000 TYR 216 0.840 10.499 8.839 62.614 -99.200 -91.000 TRP 218 1.040 9.657 2.614 59.973 -99.200 -91.000 TRP6 218 1.020 7.670 1.513 60.625 -99.200 -91.000 TYR 224 0.840 13.967 0.120 72.583 -99.200 -91.000 PHE 231 1.000 17.098 5.021 65.772 -99.200 -91.000 PHE 242 1.000 21.407 11.739 57.590 -99.200 -91.000 HIS 244 0.900 19.607 6.816 47.954 -99.200 -91.000 PHE 262 1.000 17.598 -5.031 62.538 -99.200 -91.000 TYR 263 0.840 23.976 -0.662 58.435 -99.200 -91.000 HIS 268 0.900 21.936 3.581 55.851 -99.200 -91.000 PHE 272 1.000 16.713 7.040 56.436 -99.200 -91.000 PHE 277 1.000 0.743 5.105 60.780 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xj5A1 SER 41 HA -0.02 -0.09 0.20 -0.75 4.49 3.82 1xj5A1 SER 41 HB2 -0.02 -0.02 0.02 -0.04 3.95 3.90 1xj5A1 SER 41 HB3 -0.02 -0.02 -0.03 -0.04 3.93 3.81 1xj5A1 THR 42 H -0.02 0.14 0.09 -0.55 8.28 7.93 1xj5A1 THR 42 HA -0.01 0.18 0.98 -0.75 4.39 4.78 1xj5A1 THR 42 HB -0.01 0.06 -0.01 -0.04 4.32 4.32 1xj5A1 THR 42 HG23 -0.01 0.00 -0.10 -0.04 1.22 1.07 1xj5A1 VAL 43 H -0.01 0.13 0.10 -0.55 8.24 7.91 1xj5A1 VAL 43 HA -0.05 0.10 0.53 -0.75 4.13 3.96 1xj5A1 VAL 43 HB -0.00 -0.03 0.02 -0.04 2.12 2.07 1xj5A1 VAL 43 HG13 0.00 -0.01 -0.25 -0.04 0.97 0.67 1xj5A1 VAL 43 HG23 -0.03 0.02 -0.06 -0.04 0.95 0.84 1xj5A1 ILE 44 H -0.08 0.14 0.13 -0.55 8.25 7.88 1xj5A1 ILE 44 HA 0.03 0.13 0.64 -0.75 4.18 4.23 1xj5A1 ILE 44 HB -0.19 -0.05 0.13 -0.04 1.89 1.74 1xj5A1 ILE 44 HG12 -0.02 0.03 -0.01 -0.04 1.49 1.45 1xj5A1 ILE 44 HG13 -0.09 -0.01 0.02 -0.04 1.21 1.09 1xj5A1 ILE 44 HG23 0.17 0.04 -0.06 -0.04 0.93 1.04 1xj5A1 ILE 44 HD13 -0.12 -0.01 0.00 -0.04 0.88 0.71 1xj5A1 PRO 45 HA 0.12 0.03 0.41 -0.51 4.44 4.49 1xj5A1 PRO 45 HB2 0.07 0.03 -0.02 -0.04 2.28 2.31 1xj5A1 PRO 45 HB3 0.05 -0.00 0.10 -0.04 2.02 2.13 1xj5A1 PRO 45 HG2 0.04 0.02 0.07 -0.04 2.03 2.12 1xj5A1 PRO 45 HG3 0.04 0.08 0.06 -0.04 2.03 2.17 1xj5A1 PRO 45 HD2 0.09 0.08 0.16 -0.04 3.68 3.96 1xj5A1 PRO 45 HD3 0.05 0.21 0.31 -0.04 3.65 4.18 1xj5A1 GLY 46 H 0.09 0.10 0.16 -0.55 8.43 8.24 1xj5A1 GLY 46 HA2 -0.02 0.01 0.33 -0.51 4.01 3.81 1xj5A1 GLY 46 HA3 -0.02 0.16 0.55 -0.51 4.01 4.18 1xj5A1 TRP 47 H 0.28 0.14 -0.01 -0.55 7.97 7.83 1xj5A1 TRP 47 HA 0.00 0.20 1.18 -0.75 4.62 5.24 1xj5A1 TRP 47 HB2 -0.02 0.05 -0.04 -0.04 3.23 3.18 1xj5A1 TRP 47 HB3 -0.02 -0.01 -0.17 -0.04 3.23 2.99 1xj5A1 TRP 47 HD1 -0.00 0.24 -0.50 -0.04 7.22 6.91 1xj5A1 TRP 47 HE1 0.01 0.02 -0.11 -0.04 10.20 10.07 1xj5A1 TRP 47 HE3 0.00 -0.03 -0.42 -0.04 7.59 7.11 1xj5A1 TRP 47 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.38 1xj5A1 TRP 47 HZ3 0.00 0.14 -0.24 -0.04 7.13 6.99 1xj5A1 TRP 47 HH2 0.02 0.01 -0.03 -0.04 7.19 7.14 1xj5A1 PHE 48 H 0.19 0.66 0.32 -0.55 8.34 8.96 1xj5A1 PHE 48 HA -0.01 0.17 0.91 -0.75 4.62 4.93 1xj5A1 PHE 48 HB2 -0.43 -0.02 -0.03 -0.04 3.15 2.63 1xj5A1 PHE 48 HB3 -0.18 -0.01 0.12 -0.04 3.06 2.95 1xj5A1 PHE 48 HD2 0.12 -0.04 -0.09 -0.04 7.28 7.23 1xj5A1 PHE 48 HE2 0.15 -0.02 -0.14 -0.04 7.38 7.33 1xj5A1 PHE 48 HZ 0.16 0.05 -0.20 -0.04 7.32 7.28 1xj5A1 SER 49 H -0.47 0.21 0.13 -0.55 8.46 7.79 1xj5A1 SER 49 HA -0.25 0.28 1.10 -0.75 4.49 4.87 1xj5A1 SER 49 HB2 -0.14 -0.02 0.04 -0.04 3.95 3.79 1xj5A1 SER 49 HB3 -0.10 0.09 -0.13 -0.04 3.93 3.75 1xj5A1 GLU 50 H -0.13 0.79 0.29 -0.55 8.60 9.00 1xj5A1 GLU 50 HA -0.01 0.23 0.60 -0.75 4.29 4.36 1xj5A1 GLU 50 HB2 0.17 -0.09 0.11 -0.04 2.09 2.24 1xj5A1 GLU 50 HB3 0.10 -0.05 0.27 -0.04 1.99 2.28 1xj5A1 GLU 50 HG2 0.51 0.09 0.11 -0.04 2.34 3.01 1xj5A1 GLU 50 HG3 0.43 0.16 0.26 -0.04 2.34 3.16 1xj5A1 SER 52 HA -0.40 -0.09 0.25 -0.75 4.49 3.50 1xj5A1 SER 52 HB2 -0.79 -0.06 0.06 -0.04 3.95 3.12 1xj5A1 SER 52 HB3 -2.97 0.03 -0.01 -0.04 3.93 0.94 1xj5A1 PRO 53 HA -0.18 0.07 0.30 -0.51 4.44 4.12 1xj5A1 PRO 53 HB2 -0.16 0.01 0.13 -0.04 2.28 2.21 1xj5A1 PRO 53 HB3 -0.12 -0.01 0.11 -0.04 2.02 1.96 1xj5A1 PRO 53 HG2 -0.14 -0.01 0.07 -0.04 2.03 1.91 1xj5A1 PRO 53 HG3 -0.14 0.02 0.02 -0.04 2.03 1.88 1xj5A1 PRO 53 HD2 -0.29 0.06 0.16 -0.04 3.68 3.56 1xj5A1 PRO 53 HD3 -0.26 0.09 0.15 -0.04 3.65 3.60 1xj5A1 TRP 55 HA -0.00 -0.05 0.39 -0.75 4.62 4.20 1xj5A1 TRP 55 HB2 -0.05 -0.05 0.07 -0.04 3.23 3.16 1xj5A1 TRP 55 HB3 0.03 -0.11 0.09 -0.04 3.23 3.20 1xj5A1 TRP 55 HD1 -0.08 0.10 0.21 -0.04 7.22 7.41 1xj5A1 TRP 55 HE1 -0.06 0.11 -0.50 -0.04 10.20 9.70 1xj5A1 TRP 55 HE3 0.13 -0.01 -0.00 -0.04 7.59 7.66 1xj5A1 TRP 55 HZ2 0.02 -0.04 -0.03 -0.04 7.44 7.34 1xj5A1 TRP 55 HZ3 -0.01 -0.06 0.00 -0.04 7.13 7.02 1xj5A1 TRP 55 HH2 0.01 -0.06 0.02 -0.04 7.19 7.12 1xj5A1 PRO 56 HA -0.04 0.05 0.47 -0.51 4.44 4.41 1xj5A1 PRO 56 HB2 -0.01 -0.08 -0.00 -0.04 2.28 2.14 1xj5A1 PRO 56 HB3 -0.04 0.01 0.11 -0.04 2.02 2.05 1xj5A1 PRO 56 HG2 0.02 -0.05 0.09 -0.04 2.03 2.06 1xj5A1 PRO 56 HG3 0.00 -0.02 0.12 -0.04 2.03 2.09 1xj5A1 PRO 56 HD2 0.08 -0.02 0.34 -0.04 3.68 4.04 1xj5A1 PRO 56 HD3 -0.01 0.69 0.39 -0.04 3.65 4.67 1xj5A1 GLY 57 H -0.00 0.11 0.15 -0.55 8.43 8.13 1xj5A1 GLY 57 HA2 -0.00 -0.06 0.33 -0.51 4.01 3.78 1xj5A1 GLY 57 HA3 0.01 0.04 0.42 -0.51 4.01 3.96 1xj5A1 GLU 58 H 0.09 0.43 -0.19 -0.55 8.60 8.39 1xj5A1 GLU 58 HA 0.01 0.06 0.73 -0.75 4.29 4.35 1xj5A1 GLU 58 HB2 -0.02 -0.12 0.05 -0.04 2.09 1.96 1xj5A1 GLU 58 HB3 0.01 0.05 -0.25 -0.04 1.99 1.77 1xj5A1 GLU 58 HG2 0.19 0.29 -0.19 -0.04 2.34 2.58 1xj5A1 GLU 58 HG3 0.05 -0.04 -0.27 -0.04 2.34 2.04 1xj5A1 ALA 59 H 0.01 0.17 0.13 -0.55 8.40 8.16 1xj5A1 ALA 59 HA 0.05 0.27 0.68 -0.75 4.34 4.59 1xj5A1 ALA 59 HB3 0.02 0.01 -0.16 -0.04 1.41 1.23 1xj5A1 HIS 60 H 0.01 0.34 0.22 -0.55 8.41 8.44 1xj5A1 HIS 60 HA -0.04 0.12 0.82 -0.75 4.63 4.78 1xj5A1 HIS 60 HB2 -0.05 -0.00 0.16 -0.04 3.26 3.33 1xj5A1 HIS 60 HB3 -0.05 0.01 -0.01 -0.04 3.20 3.11 1xj5A1 HIS 60 HD2 -0.13 0.07 -0.47 -0.04 6.97 6.39 1xj5A1 HIS 60 HE1 -0.10 -0.01 -0.06 -0.04 7.75 7.54 1xj5A1 SER 61 H 0.09 0.20 0.19 -0.55 8.46 8.39 1xj5A1 SER 61 HA 0.09 0.38 1.19 -0.75 4.49 5.40 1xj5A1 SER 61 HB2 0.14 -0.03 -0.04 -0.04 3.95 3.98 1xj5A1 SER 61 HB3 0.30 -0.02 -0.12 -0.04 3.93 4.06 1xj5A1 LEU 62 H 0.29 0.65 0.34 -0.55 8.37 9.11 1xj5A1 LEU 62 HA 0.13 0.14 0.87 -0.75 4.35 4.74 1xj5A1 LEU 62 HB2 0.38 0.01 0.02 -0.04 1.64 2.01 1xj5A1 LEU 62 HB3 0.15 -0.07 -0.03 -0.04 1.64 1.65 1xj5A1 LEU 62 HG 0.05 0.06 -0.42 -0.04 1.64 1.29 1xj5A1 LEU 62 HD13 0.09 -0.01 -0.11 -0.04 0.93 0.85 1xj5A1 LEU 62 HD23 -0.34 0.00 0.03 -0.04 0.89 0.54 1xj5A1 LYS 63 H -0.54 0.11 0.16 -0.55 8.42 7.59 1xj5A1 LYS 63 HA -1.42 0.23 0.64 -0.75 4.32 3.02 1xj5A1 LYS 63 HB2 -1.47 0.02 0.12 -0.04 1.87 0.51 1xj5A1 LYS 63 HB3 -0.47 -0.20 0.20 -0.04 1.79 1.28 1xj5A1 LYS 63 HG2 -0.35 -0.03 -0.01 -0.04 1.46 1.02 1xj5A1 LYS 63 HG3 -0.42 0.12 -0.17 -0.04 1.46 0.95 1xj5A1 LYS 63 HD2 -1.27 0.24 0.03 -0.04 1.69 0.65 1xj5A1 LYS 63 HD3 -1.17 -0.07 -0.03 -0.04 1.68 0.37 1xj5A1 LYS 63 HE2 -0.01 0.09 0.01 -0.04 2.99 3.04 1xj5A1 LYS 63 HE3 -0.10 -0.07 -0.01 -0.04 2.99 2.77 1xj5A1 VAL 64 H -0.36 0.64 0.38 -0.55 8.24 8.34 1xj5A1 VAL 64 HA -0.03 -0.00 0.62 -0.75 4.13 3.96 1xj5A1 VAL 64 HB -0.19 0.05 0.00 -0.04 2.12 1.94 1xj5A1 VAL 64 HG13 -0.16 -0.01 -0.33 -0.04 0.97 0.43 1xj5A1 VAL 64 HG23 -0.52 -0.00 -0.12 -0.04 0.95 0.26 1xj5A1 GLU 65 H 0.04 0.74 0.41 -0.55 8.60 9.24 1xj5A1 GLU 65 HA -0.05 0.07 0.56 -0.75 4.29 4.11 1xj5A1 GLU 65 HB2 -0.00 -0.03 -0.49 -0.04 2.09 1.52 1xj5A1 GLU 65 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 1xj5A1 GLU 65 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 1xj5A1 GLU 65 HG3 -0.01 -0.03 -0.10 -0.04 2.34 2.16 1xj5A1 LYS 66 H 0.03 0.38 0.24 -0.55 8.42 8.51 1xj5A1 LYS 66 HA -0.03 0.09 0.47 -0.75 4.32 4.11 1xj5A1 LYS 66 HB2 -0.01 0.05 0.06 -0.04 1.87 1.93 1xj5A1 LYS 66 HB3 -0.01 0.12 -0.26 -0.04 1.79 1.60 1xj5A1 LYS 66 HG2 -0.01 -0.17 0.05 -0.04 1.46 1.30 1xj5A1 LYS 66 HG3 -0.02 0.06 -0.38 -0.04 1.46 1.08 1xj5A1 LYS 66 HD2 -0.01 0.01 -0.09 -0.04 1.69 1.57 1xj5A1 LYS 66 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.55 1xj5A1 LYS 66 HE2 0.00 0.04 -0.06 -0.04 2.99 2.93 1xj5A1 LYS 66 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 1xj5A1 VAL 67 H -0.03 0.20 0.11 -0.55 8.24 7.96 1xj5A1 VAL 67 HA 0.01 0.01 0.69 -0.75 4.13 4.09 1xj5A1 VAL 67 HB -0.04 0.04 0.11 -0.04 2.12 2.19 1xj5A1 VAL 67 HG13 -0.06 0.00 -0.14 -0.04 0.97 0.73 1xj5A1 VAL 67 HG23 -0.09 0.01 -0.01 -0.04 0.95 0.82 1xj5A1 LEU 68 H -0.05 0.33 0.53 -0.55 8.37 8.62 1xj5A1 LEU 68 HA -0.10 0.16 0.81 -0.75 4.35 4.47 1xj5A1 LEU 68 HB2 -0.49 0.10 -0.06 -0.04 1.64 1.15 1xj5A1 LEU 68 HB3 -1.00 0.01 0.01 -0.04 1.64 0.61 1xj5A1 LEU 68 HG -0.15 -0.13 -0.08 -0.04 1.64 1.24 1xj5A1 LEU 68 HD13 -0.28 0.00 -0.10 -0.04 0.93 0.50 1xj5A1 LEU 68 HD23 -0.06 0.02 -0.13 -0.04 0.89 0.69 1xj5A1 PHE 69 H -0.04 0.38 0.28 -0.55 8.34 8.41 1xj5A1 PHE 69 HA -0.03 0.07 0.44 -0.75 4.62 4.35 1xj5A1 PHE 69 HB2 0.04 0.22 0.05 -0.04 3.15 3.41 1xj5A1 PHE 69 HB3 -0.14 -0.08 -0.07 -0.04 3.06 2.73 1xj5A1 PHE 69 HD2 0.07 -0.01 -0.19 -0.04 7.28 7.11 1xj5A1 PHE 69 HE2 0.06 -0.01 -0.10 -0.04 7.38 7.29 1xj5A1 PHE 69 HZ 0.05 -0.03 -0.11 -0.04 7.32 7.19 1xj5A1 GLN 70 H -0.75 0.25 0.08 -0.55 8.47 7.50 1xj5A1 GLN 70 HA -0.25 0.32 1.03 -0.75 4.36 4.71 1xj5A1 GLN 70 HB2 -0.13 -0.03 -0.12 -0.04 2.15 1.82 1xj5A1 GLN 70 HB3 -0.20 -0.02 0.12 -0.04 2.02 1.89 1xj5A1 GLN 70 HG2 -0.11 -0.01 -0.11 -0.04 2.40 2.12 1xj5A1 GLN 70 HG3 -0.09 0.08 0.03 -0.04 2.39 2.38 1xj5A1 GLN 70 HE21 -0.02 0.00 -0.05 -0.04 6.97 6.86 1xj5A1 GLN 70 HE22 -0.02 0.01 -0.06 -0.04 7.69 7.57 1xj5A1 GLY 71 H -0.21 0.60 0.34 -0.55 8.43 8.61 1xj5A1 GLY 71 HA2 -0.17 0.18 0.77 -0.51 4.01 4.27 1xj5A1 GLY 71 HA3 -0.18 0.01 0.36 -0.51 4.01 3.68 1xj5A1 LYS 72 H 0.04 0.28 0.21 -0.55 8.42 8.40 1xj5A1 LYS 72 HA 0.07 0.12 1.04 -0.75 4.32 4.80 1xj5A1 LYS 72 HB2 0.01 -0.01 -0.12 -0.04 1.87 1.72 1xj5A1 LYS 72 HB3 0.02 -0.00 0.08 -0.04 1.79 1.84 1xj5A1 LYS 72 HG2 0.02 0.26 -0.18 -0.04 1.46 1.52 1xj5A1 LYS 72 HG3 0.04 -0.11 -0.20 -0.04 1.46 1.15 1xj5A1 LYS 72 HD2 0.00 -0.01 -0.06 -0.04 1.69 1.58 1xj5A1 LYS 72 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 1xj5A1 LYS 72 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.86 1xj5A1 LYS 72 HE3 0.01 -0.02 -0.06 -0.04 2.99 2.88 1xj5A1 SER 73 H 0.09 0.67 0.30 -0.55 8.46 8.97 1xj5A1 SER 73 HA 0.06 0.21 0.79 -0.75 4.49 4.80 1xj5A1 SER 73 HB2 0.11 -0.02 0.20 -0.04 3.95 4.20 1xj5A1 SER 73 HB3 0.13 0.11 0.09 -0.04 3.93 4.22 1xj5A1 ASP 74 H -0.05 0.14 0.18 -0.55 8.40 8.13 1xj5A1 ASP 74 HA -0.14 0.15 0.42 -0.75 4.63 4.30 1xj5A1 ASP 74 HB2 -0.70 -0.03 0.09 -0.04 2.71 2.03 1xj5A1 ASP 74 HB3 -0.44 0.05 0.11 -0.04 2.70 2.38 1xj5A1 TYR 75 H 0.05 -0.13 -0.27 -0.55 8.29 7.39 1xj5A1 TYR 75 HA 0.02 0.30 0.97 -0.75 4.56 5.10 1xj5A1 TYR 75 HB2 0.03 -0.05 0.01 -0.04 3.06 3.00 1xj5A1 TYR 75 HB3 0.02 0.01 0.01 -0.04 2.98 2.98 1xj5A1 TYR 75 HD2 0.02 -0.03 -0.01 -0.04 7.15 7.08 1xj5A1 TYR 75 HE2 0.01 0.03 0.01 -0.04 6.85 6.87 1xj5A1 GLN 76 H 0.13 -0.01 0.02 -0.55 8.47 8.07 1xj5A1 GLN 76 HA 0.07 0.19 0.55 -0.75 4.36 4.42 1xj5A1 GLN 76 HB2 0.08 -0.07 0.19 -0.04 2.15 2.31 1xj5A1 GLN 76 HB3 0.11 0.18 -0.30 -0.04 2.02 1.97 1xj5A1 GLN 76 HG2 0.13 -0.15 -0.10 -0.04 2.40 2.24 1xj5A1 GLN 76 HG3 0.10 0.13 -0.21 -0.04 2.39 2.37 1xj5A1 GLN 76 HE21 0.04 0.01 -0.02 -0.04 6.97 6.95 1xj5A1 GLN 76 HE22 0.09 -0.04 -0.04 -0.04 7.69 7.66 1xj5A1 ASP 77 H 0.07 0.14 0.27 -0.55 8.40 8.33 1xj5A1 ASP 77 HA 0.06 0.20 0.81 -0.75 4.63 4.94 1xj5A1 ASP 77 HB2 0.06 -0.14 0.25 -0.04 2.71 2.84 1xj5A1 ASP 77 HB3 0.06 0.08 0.01 -0.04 2.70 2.81 1xj5A1 VAL 78 H 0.12 0.69 0.39 -0.55 8.24 8.88 1xj5A1 VAL 78 HA 0.13 0.29 1.17 -0.75 4.13 4.97 1xj5A1 VAL 78 HB 0.38 -0.08 0.04 -0.04 2.12 2.42 1xj5A1 VAL 78 HG13 0.19 0.01 -0.10 -0.04 0.97 1.03 1xj5A1 VAL 78 HG23 0.14 0.03 -0.17 -0.04 0.95 0.92 1xj5A1 ILE 79 H 0.12 0.62 0.38 -0.55 8.25 8.82 1xj5A1 ILE 79 HA 0.12 0.34 1.18 -0.75 4.18 5.06 1xj5A1 ILE 79 HB 0.03 -0.07 0.08 -0.04 1.89 1.88 1xj5A1 ILE 79 HG12 -0.02 0.06 -0.05 -0.04 1.49 1.44 1xj5A1 ILE 79 HG13 0.04 -0.11 -0.49 -0.04 1.21 0.61 1xj5A1 ILE 79 HG23 0.04 -0.00 -0.12 -0.04 0.93 0.81 1xj5A1 ILE 79 HD13 -0.04 -0.00 -0.11 -0.04 0.88 0.68 1xj5A1 VAL 80 H 0.12 0.78 0.38 -0.55 8.24 8.97 1xj5A1 VAL 80 HA 0.00 0.41 1.11 -0.75 4.13 4.90 1xj5A1 VAL 80 HB -0.14 -0.03 0.12 -0.04 2.12 2.03 1xj5A1 VAL 80 HG13 -0.53 -0.01 -0.15 -0.04 0.97 0.24 1xj5A1 VAL 80 HG23 0.23 -0.00 -0.14 -0.04 0.95 1.01 1xj5A1 PHE 81 H -0.37 0.54 0.34 -0.55 8.34 8.29 1xj5A1 PHE 81 HA -0.16 -0.05 1.00 -0.75 4.62 4.66 1xj5A1 PHE 81 HB2 -0.11 0.10 0.05 -0.04 3.15 3.15 1xj5A1 PHE 81 HB3 -0.15 -0.01 -0.12 -0.04 3.06 2.74 1xj5A1 PHE 81 HD2 -0.18 0.03 -0.46 -0.04 7.28 6.63 1xj5A1 PHE 81 HE2 -0.39 -0.01 -0.21 -0.04 7.38 6.73 1xj5A1 PHE 81 HZ 0.13 0.03 -0.14 -0.04 7.32 7.30 1xj5A1 GLN 82 H 0.08 0.83 0.37 -0.55 8.47 9.21 1xj5A1 GLN 82 HA -0.05 0.09 0.75 -0.75 4.36 4.39 1xj5A1 GLN 82 HB2 -0.03 0.01 0.09 -0.04 2.15 2.18 1xj5A1 GLN 82 HB3 0.01 -0.10 0.25 -0.04 2.02 2.14 1xj5A1 GLN 82 HG2 -0.01 -0.00 -0.03 -0.04 2.40 2.32 1xj5A1 GLN 82 HG3 0.01 0.19 -0.14 -0.04 2.39 2.40 1xj5A1 GLN 82 HE21 -0.04 -0.03 -0.02 -0.04 6.97 6.84 1xj5A1 GLN 82 HE22 -0.03 0.02 -0.02 -0.04 7.69 7.62 1xj5A1 SER 83 H -0.01 0.81 0.35 -0.55 8.46 9.06 1xj5A1 SER 83 HA 0.23 0.12 0.69 -0.75 4.49 4.77 1xj5A1 SER 83 HB2 0.15 -0.06 0.11 -0.04 3.95 4.11 1xj5A1 SER 83 HB3 0.09 0.06 0.01 -0.04 3.93 4.04 1xj5A1 ALA 84 H -0.02 0.61 0.31 -0.55 8.40 8.76 1xj5A1 ALA 84 HA -0.02 0.14 0.52 -0.75 4.34 4.22 1xj5A1 ALA 84 HB3 -0.10 -0.00 0.06 -0.04 1.41 1.32 1xj5A1 THR 85 H 0.10 -0.00 0.07 -0.55 8.28 7.90 1xj5A1 THR 85 HA 0.02 0.33 1.03 -0.75 4.39 5.01 1xj5A1 THR 85 HB 0.02 0.05 0.15 -0.04 4.32 4.49 1xj5A1 THR 85 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 1xj5A1 TYR 86 H 0.20 0.03 -0.08 -0.55 8.29 7.90 1xj5A1 TYR 86 HA -0.01 0.30 0.98 -0.75 4.56 5.08 1xj5A1 TYR 86 HB2 0.00 -0.01 0.01 -0.04 3.06 3.02 1xj5A1 TYR 86 HB3 -0.02 -0.10 0.11 -0.04 2.98 2.93 1xj5A1 TYR 86 HD2 -0.01 -0.19 -0.19 -0.04 7.15 6.72 1xj5A1 TYR 86 HE2 -0.02 0.00 -0.08 -0.04 6.85 6.72 1xj5A1 GLY 87 H 0.04 0.16 -0.22 -0.55 8.43 7.87 1xj5A1 GLY 87 HA2 0.01 0.14 0.30 -0.51 4.01 3.94 1xj5A1 GLY 87 HA3 0.02 0.04 0.55 -0.51 4.01 4.11 1xj5A1 LYS 88 H 0.03 0.11 0.27 -0.55 8.42 8.28 1xj5A1 LYS 88 HA -0.12 0.23 0.93 -0.75 4.32 4.60 1xj5A1 LYS 88 HB2 -0.02 -0.04 0.14 -0.04 1.87 1.91 1xj5A1 LYS 88 HB3 -0.32 0.05 -0.01 -0.04 1.79 1.47 1xj5A1 LYS 88 HG2 -0.15 -0.01 -0.05 -0.04 1.46 1.21 1xj5A1 LYS 88 HG3 -0.09 -0.06 0.04 -0.04 1.46 1.31 1xj5A1 LYS 88 HD2 -0.55 0.02 -0.05 -0.04 1.69 1.07 1xj5A1 LYS 88 HD3 -0.19 -0.03 -0.02 -0.04 1.68 1.40 1xj5A1 LYS 88 HE2 -0.11 -0.09 0.13 -0.04 2.99 2.87 1xj5A1 LYS 88 HE3 -0.09 0.24 0.16 -0.04 2.99 3.26 1xj5A1 VAL 89 H -0.34 0.59 0.41 -0.55 8.24 8.35 1xj5A1 VAL 89 HA -0.08 0.29 1.17 -0.75 4.13 4.76 1xj5A1 VAL 89 HB -1.61 -0.06 0.08 -0.04 2.12 0.49 1xj5A1 VAL 89 HG13 -0.17 0.02 -0.14 -0.04 0.97 0.64 1xj5A1 VAL 89 HG23 -0.25 0.01 -0.19 -0.04 0.95 0.48 1xj5A1 LEU 90 H -0.06 0.54 0.34 -0.55 8.37 8.64 1xj5A1 LEU 90 HA 0.09 0.29 1.05 -0.75 4.35 5.02 1xj5A1 LEU 90 HB2 -0.14 0.01 -0.00 -0.04 1.64 1.47 1xj5A1 LEU 90 HB3 -0.14 -0.07 0.14 -0.04 1.64 1.52 1xj5A1 LEU 90 HG 0.02 -0.05 -0.25 -0.04 1.64 1.32 1xj5A1 LEU 90 HD13 0.14 0.03 -0.01 -0.04 0.93 1.05 1xj5A1 LEU 90 HD23 -0.10 0.01 -0.13 -0.04 0.89 0.63 1xj5A1 VAL 91 H 0.06 0.77 0.38 -0.55 8.24 8.89 1xj5A1 VAL 91 HA 0.10 0.20 0.93 -0.75 4.13 4.60 1xj5A1 VAL 91 HB 0.04 -0.07 0.02 -0.04 2.12 2.07 1xj5A1 VAL 91 HG13 0.24 -0.03 -0.51 -0.04 0.97 0.63 1xj5A1 VAL 91 HG23 -0.01 0.02 -0.34 -0.04 0.95 0.58 1xj5A1 LEU 92 H 0.11 0.66 0.22 -0.55 8.37 8.82 1xj5A1 LEU 92 HA 0.10 0.38 1.17 -0.75 4.35 5.24 1xj5A1 LEU 92 HB2 0.08 0.05 0.13 -0.04 1.64 1.85 1xj5A1 LEU 92 HB3 0.08 -0.03 0.06 -0.04 1.64 1.70 1xj5A1 LEU 92 HG 0.06 -0.03 -0.19 -0.04 1.64 1.44 1xj5A1 LEU 92 HD13 0.05 0.01 -0.03 -0.04 0.93 0.91 1xj5A1 LEU 92 HD23 0.09 0.04 -0.09 -0.04 0.89 0.89 1xj5A1 ASP 93 H 0.09 0.57 0.34 -0.55 8.40 8.85 1xj5A1 ASP 93 HA 0.07 -0.06 0.45 -0.75 4.63 4.34 1xj5A1 ASP 93 HB2 0.06 0.04 -0.19 -0.04 2.71 2.59 1xj5A1 ASP 93 HB3 0.04 0.06 0.33 -0.04 2.70 3.10 1xj5A1 GLY 94 H 0.13 0.04 -0.52 -0.55 8.43 7.54 1xj5A1 GLY 94 HA2 0.25 -0.03 0.19 -0.51 4.01 3.91 1xj5A1 GLY 94 HA3 0.15 0.16 0.49 -0.51 4.01 4.30 1xj5A1 VAL 95 H 0.18 0.58 -0.33 -0.55 8.24 8.11 1xj5A1 VAL 95 HA 0.37 0.18 0.97 -0.75 4.13 4.89 1xj5A1 VAL 95 HB 0.19 -0.01 0.13 -0.04 2.12 2.39 1xj5A1 VAL 95 HG13 0.29 0.05 -0.08 -0.04 0.97 1.19 1xj5A1 VAL 95 HG23 0.29 0.03 -0.06 -0.04 0.95 1.17 1xj5A1 ILE 96 H 0.29 0.19 0.14 -0.55 8.25 8.32 1xj5A1 ILE 96 HA 0.18 -0.01 0.47 -0.75 4.18 4.06 1xj5A1 ILE 96 HB 0.17 0.16 0.14 -0.04 1.89 2.32 1xj5A1 ILE 96 HG12 0.42 -0.06 -0.05 -0.04 1.49 1.76 1xj5A1 ILE 96 HG13 0.34 0.01 0.08 -0.04 1.21 1.60 1xj5A1 ILE 96 HG23 0.04 -0.03 -0.18 -0.04 0.93 0.73 1xj5A1 ILE 96 HD13 0.20 0.02 -0.05 -0.04 0.88 1.00 1xj5A1 GLN 97 H 0.07 0.70 0.55 -0.55 8.47 9.24 1xj5A1 GLN 97 HA 0.11 0.20 0.83 -0.75 4.36 4.75 1xj5A1 GLN 97 HB2 0.05 -0.06 0.04 -0.04 2.15 2.14 1xj5A1 GLN 97 HB3 -0.01 -0.06 -0.06 -0.04 2.02 1.86 1xj5A1 GLN 97 HG2 0.02 -0.07 -0.04 -0.04 2.40 2.27 1xj5A1 GLN 97 HG3 0.01 0.02 0.05 -0.04 2.39 2.42 1xj5A1 GLN 97 HE21 0.02 -0.09 0.03 -0.04 6.97 6.89 1xj5A1 GLN 97 HE22 0.01 0.08 -0.01 -0.04 7.69 7.72 1xj5A1 LEU 98 H -0.03 0.29 0.26 -0.55 8.37 8.34 1xj5A1 LEU 98 HA -0.13 0.08 0.38 -0.75 4.35 3.93 1xj5A1 LEU 98 HB2 -0.11 -0.05 0.08 -0.04 1.64 1.52 1xj5A1 LEU 98 HB3 -0.09 0.27 -0.22 -0.04 1.64 1.56 1xj5A1 LEU 98 HG -0.27 -0.11 -0.06 -0.04 1.64 1.16 1xj5A1 LEU 98 HD13 -0.47 0.01 -0.42 -0.04 0.93 0.01 1xj5A1 LEU 98 HD23 -0.31 0.01 -0.16 -0.04 0.89 0.40 1xj5A1 THR 99 H -0.08 0.22 0.16 -0.55 8.28 8.03 1xj5A1 THR 99 HA 0.00 0.39 0.99 -0.75 4.39 5.02 1xj5A1 THR 99 HB 0.02 -0.09 0.03 -0.04 4.32 4.24 1xj5A1 THR 99 HG23 0.25 0.01 -0.00 -0.04 1.22 1.43 1xj5A1 GLU 100 H 0.08 0.53 0.31 -0.55 8.60 8.97 1xj5A1 GLU 100 HA 0.05 0.02 0.46 -0.75 4.29 4.07 1xj5A1 GLU 100 HB2 0.05 0.05 0.27 -0.04 2.09 2.41 1xj5A1 GLU 100 HB3 0.05 0.05 0.08 -0.04 1.99 2.12 1xj5A1 GLU 100 HG2 0.20 0.00 0.11 -0.04 2.34 2.61 1xj5A1 GLU 100 HG3 0.21 0.13 0.25 -0.04 2.34 2.89 1xj5A1 ARG 101 H 0.04 0.29 -0.10 -0.55 8.46 8.14 1xj5A1 ARG 101 HA -0.05 0.12 0.39 -0.75 4.34 4.05 1xj5A1 ARG 101 HB2 -0.17 0.00 0.10 -0.04 1.90 1.79 1xj5A1 ARG 101 HB3 -0.09 -0.06 0.06 -0.04 1.80 1.67 1xj5A1 ARG 101 HG2 -0.23 -0.00 -0.09 -0.04 1.67 1.31 1xj5A1 ARG 101 HG3 -0.19 0.02 0.09 -0.04 1.67 1.54 1xj5A1 ARG 101 HD2 -0.55 0.18 0.15 -0.04 3.22 2.96 1xj5A1 ARG 101 HD3 -1.68 -0.07 0.02 -0.04 3.22 1.44 1xj5A1 ASP 102 H 0.01 0.09 -0.23 -0.55 8.40 7.73 1xj5A1 ASP 102 HA -0.01 0.28 0.95 -0.75 4.63 5.09 1xj5A1 ASP 102 HB2 -0.05 0.04 0.18 -0.04 2.71 2.83 1xj5A1 ASP 102 HB3 0.02 0.08 -0.13 -0.04 2.70 2.63 1xj5A1 GLU 103 H -0.02 0.48 0.03 -0.55 8.60 8.54 1xj5A1 GLU 103 HA -0.06 0.04 0.45 -0.75 4.29 3.96 1xj5A1 GLU 103 HB2 -0.03 -0.04 0.07 -0.04 2.09 2.05 1xj5A1 GLU 103 HB3 -0.05 0.14 0.15 -0.04 1.99 2.19 1xj5A1 GLU 103 HG2 -0.01 0.11 0.07 -0.04 2.34 2.48 1xj5A1 GLU 103 HG3 -0.01 0.00 -0.28 -0.04 2.34 2.02 1xj5A1 CYS 104 H -0.01 0.17 -0.37 -0.55 8.50 7.75 1xj5A1 CYS 104 HA 0.01 0.04 0.30 -0.75 4.58 4.17 1xj5A1 CYS 104 HB2 0.07 -0.08 -0.01 -0.04 2.97 2.92 1xj5A1 CYS 104 HB3 0.03 0.07 0.03 -0.04 2.97 3.06 1xj5A1 ALA 105 H -0.13 0.27 -0.33 -0.55 8.40 7.66 1xj5A1 ALA 105 HA -0.84 -0.02 0.33 -0.75 4.34 3.06 1xj5A1 ALA 105 HB3 -0.57 0.05 0.14 -0.04 1.41 0.99 1xj5A1 TYR 106 H 0.00 0.10 -0.14 -0.55 8.29 7.70 1xj5A1 TYR 106 HA 0.07 0.14 0.36 -0.75 4.56 4.37 1xj5A1 TYR 106 HB2 0.02 -0.05 0.05 -0.04 3.06 3.04 1xj5A1 TYR 106 HB3 -0.01 -0.05 0.14 -0.04 2.98 3.01 1xj5A1 TYR 106 HD2 0.20 -0.05 -0.08 -0.04 7.15 7.17 1xj5A1 TYR 106 HE2 0.10 -0.03 -0.03 -0.04 6.85 6.85 1xj5A1 GLN 107 H 0.06 0.53 -0.01 -0.55 8.47 8.50 1xj5A1 GLN 107 HA -0.20 -0.01 0.30 -0.75 4.36 3.70 1xj5A1 GLN 107 HB2 -0.03 0.03 -0.01 -0.04 2.15 2.10 1xj5A1 GLN 107 HB3 -0.08 0.01 -0.25 -0.04 2.02 1.66 1xj5A1 GLN 107 HG2 -0.01 -0.19 -0.16 -0.04 2.40 1.99 1xj5A1 GLN 107 HG3 0.10 0.06 -0.01 -0.04 2.39 2.50 1xj5A1 GLN 107 HE21 -0.05 -0.00 -0.10 -0.04 6.97 6.77 1xj5A1 GLN 107 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.61 1xj5A1 GLU 108 H -0.05 0.54 -0.17 -0.55 8.60 8.38 1xj5A1 GLU 108 HA -0.15 0.01 0.22 -0.75 4.29 3.62 1xj5A1 GLU 108 HB2 0.15 0.17 0.14 -0.04 2.09 2.51 1xj5A1 GLU 108 HB3 0.33 -0.11 0.13 -0.04 1.99 2.31 1xj5A1 GLU 108 HG2 0.13 0.02 0.02 -0.04 2.34 2.47 1xj5A1 GLU 108 HG3 0.07 0.21 0.16 -0.04 2.34 2.74 1xj5A1 ILE 110 HA -1.22 -0.05 0.19 -0.75 4.18 2.34 1xj5A1 ILE 110 HB -0.85 0.05 0.02 -0.04 1.89 1.07 1xj5A1 ILE 110 HG12 -0.36 -0.02 -0.15 -0.04 1.49 0.92 1xj5A1 ILE 110 HG13 -0.63 0.01 -0.12 -0.04 1.21 0.43 1xj5A1 ILE 110 HG23 -0.43 0.00 -0.19 -0.04 0.93 0.26 1xj5A1 ILE 110 HD13 -0.05 -0.01 -0.14 -0.04 0.88 0.64 1xj5A1 THR 111 H -0.43 0.44 -1.27 -0.55 8.28 6.47 1xj5A1 THR 111 HA -0.31 0.07 0.62 -0.75 4.39 4.01 1xj5A1 THR 111 HB -0.69 0.08 0.08 -0.04 4.32 3.74 1xj5A1 THR 111 HG23 -0.37 -0.05 -0.39 -0.04 1.22 0.37 1xj5A1 HIS 112 H -0.48 0.77 0.31 -0.55 8.41 8.46 1xj5A1 HIS 112 HA -0.13 0.05 0.52 -0.75 4.63 4.32 1xj5A1 HIS 112 HB2 -0.72 0.08 0.07 -0.04 3.26 2.65 1xj5A1 HIS 112 HB3 -0.88 -0.10 0.03 -0.04 3.20 2.21 1xj5A1 HIS 112 HD2 -0.19 -0.14 0.09 -0.04 6.97 6.68 1xj5A1 HIS 112 HE1 -0.08 0.26 -0.03 -0.04 7.75 7.86 1xj5A1 LEU 113 H -0.21 0.18 -0.25 -0.55 8.37 7.54 1xj5A1 LEU 113 HA -0.31 0.04 0.30 -0.75 4.35 3.62 1xj5A1 LEU 113 HB2 -0.34 0.05 -0.10 -0.04 1.64 1.22 1xj5A1 LEU 113 HB3 -0.16 0.05 -0.17 -0.04 1.64 1.32 1xj5A1 LEU 113 HG -0.21 -0.05 -0.19 -0.04 1.64 1.15 1xj5A1 LEU 113 HD13 -0.33 0.01 -0.18 -0.04 0.93 0.39 1xj5A1 LEU 113 HD23 -0.41 0.00 -0.08 -0.04 0.89 0.36 1xj5A1 PRO 114 HA 0.19 0.18 0.57 -0.51 4.44 4.87 1xj5A1 PRO 114 HB2 -0.04 0.01 -0.18 -0.04 2.28 2.03 1xj5A1 PRO 114 HB3 -0.14 0.02 -0.15 -0.04 2.02 1.71 1xj5A1 PRO 114 HG2 -0.16 0.09 0.06 -0.04 2.03 1.98 1xj5A1 PRO 114 HG3 -0.21 0.09 0.02 -0.04 2.03 1.89 1xj5A1 PRO 114 HD2 -0.25 -0.12 -0.73 -0.04 3.68 2.54 1xj5A1 PRO 114 HD3 -0.30 0.09 -0.15 -0.04 3.65 3.25 1xj5A1 LEU 115 H -0.10 0.53 -0.04 -0.55 8.37 8.22 1xj5A1 LEU 115 HA -0.11 0.08 0.33 -0.75 4.35 3.89 1xj5A1 LEU 115 HB2 -0.23 0.33 0.12 -0.04 1.64 1.82 1xj5A1 LEU 115 HB3 -0.84 -0.05 -0.06 -0.04 1.64 0.64 1xj5A1 LEU 115 HG -0.46 -0.02 -0.01 -0.04 1.64 1.11 1xj5A1 LEU 115 HD13 -0.14 0.01 -0.13 -0.04 0.93 0.63 1xj5A1 LEU 115 HD23 -0.28 0.00 -0.04 -0.04 0.89 0.53 1xj5A1 CYS 116 H 0.13 0.49 -0.45 -0.55 8.50 8.12 1xj5A1 CYS 116 HA 0.15 0.22 0.74 -0.75 4.58 4.94 1xj5A1 CYS 116 HB2 0.38 0.23 -0.02 -0.04 2.97 3.53 1xj5A1 CYS 116 HB3 0.24 -0.23 -0.21 -0.04 2.97 2.74 1xj5A1 SER 117 H 0.16 0.45 -0.50 -0.55 8.46 8.03 1xj5A1 SER 117 HA 0.09 -0.03 0.79 -0.75 4.49 4.59 1xj5A1 SER 117 HB2 0.30 0.15 0.01 -0.04 3.95 4.37 1xj5A1 SER 117 HB3 0.00 -0.11 -0.05 -0.04 3.93 3.73 1xj5A1 ILE 118 H 0.04 0.25 -0.35 -0.55 8.25 7.64 1xj5A1 ILE 118 HA -0.02 0.18 0.74 -0.75 4.18 4.34 1xj5A1 ILE 118 HB -0.00 0.06 -0.05 -0.04 1.89 1.85 1xj5A1 ILE 118 HG12 0.02 0.07 -0.08 -0.04 1.49 1.45 1xj5A1 ILE 118 HG13 -0.01 -0.03 -0.21 -0.04 1.21 0.92 1xj5A1 ILE 118 HG23 -0.01 0.01 -0.21 -0.04 0.93 0.67 1xj5A1 ILE 118 HD13 -0.00 -0.02 -0.14 -0.04 0.88 0.68 1xj5A1 PRO 119 HA 0.02 -0.01 0.53 -0.51 4.44 4.47 1xj5A1 PRO 119 HB2 0.00 -0.00 -0.03 -0.04 2.28 2.21 1xj5A1 PRO 119 HB3 0.00 -0.01 0.04 -0.04 2.02 2.01 1xj5A1 PRO 119 HG2 -0.00 0.06 0.09 -0.04 2.03 2.14 1xj5A1 PRO 119 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 1xj5A1 PRO 119 HD2 -0.01 0.18 0.17 -0.04 3.68 3.98 1xj5A1 PRO 119 HD3 -0.02 0.13 0.13 -0.04 3.65 3.86 1xj5A1 ASN 120 H 0.03 0.06 0.15 -0.55 8.53 8.22 1xj5A1 ASN 120 HA 0.03 0.01 0.35 -0.75 4.76 4.40 1xj5A1 ASN 120 HB2 0.01 0.03 -0.13 -0.04 2.88 2.75 1xj5A1 ASN 120 HB3 0.02 0.03 0.05 -0.04 2.79 2.85 1xj5A1 ASN 120 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1xj5A1 ASN 120 HD22 0.01 0.02 -0.10 -0.04 7.74 7.63 1xj5A1 PRO 121 HA 0.01 0.06 0.47 -0.51 4.44 4.47 1xj5A1 PRO 121 HB2 -0.03 -0.06 -0.17 -0.04 2.28 1.98 1xj5A1 PRO 121 HB3 -0.03 0.10 -0.09 -0.04 2.02 1.96 1xj5A1 PRO 121 HG2 -0.06 -0.06 0.00 -0.04 2.03 1.87 1xj5A1 PRO 121 HG3 -0.16 0.10 0.01 -0.04 2.03 1.94 1xj5A1 PRO 121 HD2 0.02 -0.06 0.11 -0.04 3.68 3.71 1xj5A1 PRO 121 HD3 -0.01 0.32 -0.23 -0.04 3.65 3.69 1xj5A1 LYS 122 H 0.03 0.04 0.19 -0.55 8.42 8.12 1xj5A1 LYS 122 HA 0.03 0.31 0.91 -0.75 4.32 4.81 1xj5A1 LYS 122 HB2 0.02 -0.03 0.14 -0.04 1.87 1.96 1xj5A1 LYS 122 HB3 0.02 -0.02 0.11 -0.04 1.79 1.86 1xj5A1 LYS 122 HG2 0.02 0.11 -0.19 -0.04 1.46 1.36 1xj5A1 LYS 122 HG3 0.02 0.14 -0.01 -0.04 1.46 1.56 1xj5A1 LYS 122 HD2 0.01 0.02 0.01 -0.04 1.69 1.70 1xj5A1 LYS 122 HD3 0.01 -0.04 0.03 -0.04 1.68 1.64 1xj5A1 LYS 122 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1xj5A1 LYS 122 HE3 0.01 0.03 -0.00 -0.04 2.99 2.99 1xj5A1 LYS 123 H 0.06 0.09 0.21 -0.55 8.42 8.22 1xj5A1 LYS 123 HA 0.10 0.31 1.10 -0.75 4.32 5.08 1xj5A1 LYS 123 HB2 0.04 -0.04 0.09 -0.04 1.87 1.92 1xj5A1 LYS 123 HB3 0.07 0.04 0.35 -0.04 1.79 2.21 1xj5A1 LYS 123 HG2 0.28 -0.05 -0.10 -0.04 1.46 1.54 1xj5A1 LYS 123 HG3 0.12 -0.02 0.05 -0.04 1.46 1.57 1xj5A1 LYS 123 HD2 -0.06 -0.10 0.05 -0.04 1.69 1.54 1xj5A1 LYS 123 HD3 -0.18 0.59 0.20 -0.04 1.68 2.25 1xj5A1 LYS 123 HE2 -0.33 -0.02 -0.00 -0.04 2.99 2.59 1xj5A1 LYS 123 HE3 -0.68 -0.04 -0.10 -0.04 2.99 2.13 1xj5A1 VAL 124 H 0.10 0.62 0.35 -0.55 8.24 8.76 1xj5A1 VAL 124 HA 0.05 0.18 1.11 -0.75 4.13 4.71 1xj5A1 VAL 124 HB -0.02 -0.02 0.00 -0.04 2.12 2.04 1xj5A1 VAL 124 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.69 1xj5A1 VAL 124 HG23 -0.02 0.00 -0.28 -0.04 0.95 0.62 1xj5A1 LEU 125 H -0.22 0.64 0.39 -0.55 8.37 8.63 1xj5A1 LEU 125 HA -0.22 0.23 1.04 -0.75 4.35 4.64 1xj5A1 LEU 125 HB2 -1.32 0.01 -0.05 -0.04 1.64 0.24 1xj5A1 LEU 125 HB3 -0.78 0.04 0.15 -0.04 1.64 1.01 1xj5A1 LEU 125 HG -0.22 -0.08 -0.52 -0.04 1.64 0.77 1xj5A1 LEU 125 HD13 -0.22 0.03 -0.17 -0.04 0.93 0.53 1xj5A1 LEU 125 HD23 -0.15 -0.01 -0.14 -0.04 0.89 0.55 1xj5A1 VAL 126 H -0.15 0.91 0.32 -0.55 8.24 8.76 1xj5A1 VAL 126 HA -0.10 0.23 1.11 -0.75 4.13 4.61 1xj5A1 VAL 126 HB -0.09 -0.00 -0.02 -0.04 2.12 1.97 1xj5A1 VAL 126 HG13 -0.08 -0.05 -0.22 -0.04 0.97 0.58 1xj5A1 VAL 126 HG23 -0.10 0.01 -0.23 -0.04 0.95 0.59 1xj5A1 ILE 127 H -0.05 0.67 0.31 -0.55 8.25 8.63 1xj5A1 ILE 127 HA -0.10 0.26 0.96 -0.75 4.18 4.54 1xj5A1 ILE 127 HB 0.05 0.01 0.15 -0.04 1.89 2.06 1xj5A1 ILE 127 HG12 -0.02 0.00 -0.06 -0.04 1.49 1.37 1xj5A1 ILE 127 HG13 -0.04 0.04 -0.24 -0.04 1.21 0.93 1xj5A1 ILE 127 HG23 -0.01 -0.04 -0.12 -0.04 0.93 0.72 1xj5A1 ILE 127 HD13 0.26 -0.01 -0.15 -0.04 0.88 0.93 1xj5A1 GLY 128 H -0.07 1.03 0.38 -0.55 8.43 9.22 1xj5A1 GLY 128 HA2 -0.04 -0.12 0.45 -0.51 4.01 3.79 1xj5A1 GLY 128 HA3 -0.03 0.04 0.44 -0.51 4.01 3.95 1xj5A1 GLY 129 H -0.03 0.30 -0.29 -0.55 8.43 7.86 1xj5A1 GLY 129 HA2 -0.01 0.15 0.45 -0.51 4.01 4.09 1xj5A1 GLY 129 HA3 -0.03 0.06 0.23 -0.51 4.01 3.76 1xj5A1 GLY 130 H 0.02 0.68 -0.49 -0.55 8.43 8.10 1xj5A1 GLY 130 HA2 0.05 -0.03 0.12 -0.51 4.01 3.65 1xj5A1 GLY 130 HA3 0.03 0.06 0.22 -0.51 4.01 3.81 1xj5A1 ASP 131 H 0.00 -0.11 -0.55 -0.55 8.40 7.20 1xj5A1 ASP 131 HA 0.06 0.29 0.96 -0.75 4.63 5.18 1xj5A1 ASP 131 HB2 -0.19 0.00 -0.05 -0.04 2.71 2.44 1xj5A1 ASP 131 HB3 -0.12 0.06 -0.21 -0.04 2.70 2.39 1xj5A1 GLY 132 H -0.11 -0.02 0.07 -0.55 8.43 7.81 1xj5A1 GLY 132 HA2 -0.49 0.04 0.28 -0.51 4.01 3.32 1xj5A1 GLY 132 HA3 -0.76 0.31 0.60 -0.51 4.01 3.65 1xj5A1 GLY 133 H -0.11 0.01 -0.12 -0.55 8.43 7.66 1xj5A1 GLY 133 HA2 -0.08 0.24 0.50 -0.51 4.01 4.15 1xj5A1 GLY 133 HA3 -0.07 0.05 0.21 -0.51 4.01 3.69 1xj5A1 VAL 134 H -0.08 0.03 -0.02 -0.55 8.24 7.62 1xj5A1 VAL 134 HA -0.14 0.18 0.30 -0.75 4.13 3.71 1xj5A1 VAL 134 HB -0.09 -0.13 -0.01 -0.04 2.12 1.84 1xj5A1 VAL 134 HG13 -0.14 0.06 -0.21 -0.04 0.97 0.63 1xj5A1 VAL 134 HG23 -0.07 0.03 -0.02 -0.04 0.95 0.84 1xj5A1 LEU 135 H -0.15 -0.13 -0.69 -0.55 8.37 6.86 1xj5A1 LEU 135 HA -0.11 0.09 0.21 -0.75 4.35 3.79 1xj5A1 LEU 135 HB2 -0.26 -0.24 -0.05 -0.04 1.64 1.05 1xj5A1 LEU 135 HB3 -0.24 0.25 -0.01 -0.04 1.64 1.60 1xj5A1 LEU 135 HG -0.11 0.11 -0.22 -0.04 1.64 1.39 1xj5A1 LEU 135 HD13 -0.08 -0.00 -0.15 -0.04 0.93 0.66 1xj5A1 LEU 135 HD23 -0.30 -0.02 -0.22 -0.04 0.89 0.31 1xj5A1 ARG 136 H -0.12 0.34 -0.14 -0.55 8.46 7.99 1xj5A1 ARG 136 HA -0.05 0.04 0.36 -0.75 4.34 3.94 1xj5A1 ARG 136 HB2 -0.06 0.05 0.21 -0.04 1.90 2.06 1xj5A1 ARG 136 HB3 -0.05 0.04 0.18 -0.04 1.80 1.92 1xj5A1 ARG 136 HG2 -0.01 0.00 -0.22 -0.04 1.67 1.40 1xj5A1 ARG 136 HG3 -0.02 0.01 0.01 -0.04 1.67 1.63 1xj5A1 ARG 136 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.13 1xj5A1 ARG 136 HD3 -0.01 0.14 -0.03 -0.04 3.22 3.28 1xj5A1 GLU 137 H -0.07 0.44 -0.32 -0.55 8.60 8.10 1xj5A1 GLU 137 HA 0.03 0.03 0.36 -0.75 4.29 3.96 1xj5A1 GLU 137 HB2 -0.18 0.10 0.03 -0.04 2.09 2.00 1xj5A1 GLU 137 HB3 -0.35 -0.02 -0.12 -0.04 1.99 1.46 1xj5A1 GLU 137 HG2 -0.06 0.02 -0.17 -0.04 2.34 2.09 1xj5A1 GLU 137 HG3 -0.11 -0.06 -0.44 -0.04 2.34 1.68 1xj5A1 VAL 138 H -0.07 0.53 -0.16 -0.55 8.24 7.99 1xj5A1 VAL 138 HA 0.06 0.01 0.36 -0.75 4.13 3.81 1xj5A1 VAL 138 HB -0.04 0.10 0.07 -0.04 2.12 2.21 1xj5A1 VAL 138 HG13 -0.02 -0.01 -0.22 -0.04 0.97 0.69 1xj5A1 VAL 138 HG23 -0.11 0.04 -0.09 -0.04 0.95 0.75 1xj5A1 ALA 139 H -0.00 0.48 -0.28 -0.55 8.40 8.05 1xj5A1 ALA 139 HA 0.03 0.05 0.21 -0.75 4.34 3.87 1xj5A1 ALA 139 HB3 -0.00 0.03 0.03 -0.04 1.41 1.43 1xj5A1 ARG 140 H 0.05 0.33 -0.74 -0.55 8.46 7.55 1xj5A1 ARG 140 HA -0.04 -0.01 0.33 -0.75 4.34 3.87 1xj5A1 ARG 140 HB2 -0.02 0.24 0.05 -0.04 1.90 2.12 1xj5A1 ARG 140 HB3 -0.19 -0.15 -0.07 -0.04 1.80 1.34 1xj5A1 ARG 140 HG2 -0.04 -0.05 -0.02 -0.04 1.67 1.52 1xj5A1 ARG 140 HG3 0.02 0.11 0.01 -0.04 1.67 1.76 1xj5A1 ARG 140 HD2 0.12 0.06 -0.01 -0.04 3.22 3.35 1xj5A1 ARG 140 HD3 -0.15 -0.11 -0.08 -0.04 3.22 2.85 1xj5A1 HIS 141 H 0.12 0.53 -0.30 -0.55 8.41 8.22 1xj5A1 HIS 141 HA 0.00 -0.05 0.54 -0.75 4.63 4.37 1xj5A1 HIS 141 HB2 0.01 0.19 0.18 -0.04 3.26 3.59 1xj5A1 HIS 141 HB3 0.01 -0.09 0.05 -0.04 3.20 3.13 1xj5A1 HIS 141 HD2 0.05 0.15 0.06 -0.04 6.97 7.19 1xj5A1 HIS 141 HE1 0.01 0.03 -0.18 -0.04 7.75 7.57 1xj5A1 ALA 142 H 0.00 0.17 0.25 -0.55 8.40 8.27 1xj5A1 ALA 142 HA 0.02 0.14 0.32 -0.75 4.34 4.07 1xj5A1 ALA 142 HB3 0.01 -0.02 0.12 -0.04 1.41 1.49 1xj5A1 SER 143 H 0.07 -0.01 -0.25 -0.55 8.46 7.72 1xj5A1 SER 143 HA 0.03 0.02 0.41 -0.75 4.49 4.20 1xj5A1 SER 143 HB2 0.03 -0.01 -0.05 -0.04 3.95 3.89 1xj5A1 SER 143 HB3 0.04 -0.13 0.05 -0.04 3.93 3.86 1xj5A1 ILE 144 H 0.07 0.23 -0.30 -0.55 8.25 7.69 1xj5A1 ILE 144 HA 0.03 0.03 0.43 -0.75 4.18 3.93 1xj5A1 ILE 144 HB 0.06 0.15 0.01 -0.04 1.89 2.06 1xj5A1 ILE 144 HG12 0.10 -0.04 0.03 -0.04 1.49 1.53 1xj5A1 ILE 144 HG13 0.04 -0.03 -0.08 -0.04 1.21 1.10 1xj5A1 ILE 144 HG23 0.03 -0.04 -0.37 -0.04 0.93 0.51 1xj5A1 ILE 144 HD13 -0.01 0.09 -0.30 -0.04 0.88 0.62 1xj5A1 GLU 145 H 0.03 0.64 0.49 -0.55 8.60 9.22 1xj5A1 GLU 145 HA 0.03 0.17 0.94 -0.75 4.29 4.67 1xj5A1 GLU 145 HB2 0.03 -0.03 0.13 -0.04 2.09 2.18 1xj5A1 GLU 145 HB3 0.02 -0.10 0.07 -0.04 1.99 1.95 1xj5A1 GLU 145 HG2 0.02 0.03 -0.03 -0.04 2.34 2.32 1xj5A1 GLU 145 HG3 0.02 0.17 0.09 -0.04 2.34 2.59 1xj5A1 GLN 146 H 0.05 0.48 0.38 -0.55 8.47 8.84 1xj5A1 GLN 146 HA 0.05 0.27 0.95 -0.75 4.36 4.87 1xj5A1 GLN 146 HB2 0.05 -0.01 -0.13 -0.04 2.15 2.02 1xj5A1 GLN 146 HB3 0.07 -0.08 0.12 -0.04 2.02 2.09 1xj5A1 GLN 146 HG2 0.09 -0.01 -0.21 -0.04 2.40 2.23 1xj5A1 GLN 146 HG3 0.06 0.10 0.05 -0.04 2.39 2.55 1xj5A1 GLN 146 HE21 0.10 -0.04 -0.05 -0.04 6.97 6.94 1xj5A1 GLN 146 HE22 0.15 -0.01 -0.12 -0.04 7.69 7.67 1xj5A1 ILE 147 H 0.05 0.86 0.17 -0.55 8.25 8.78 1xj5A1 ILE 147 HA 0.04 0.27 1.07 -0.75 4.18 4.81 1xj5A1 ILE 147 HB 0.01 -0.08 -0.02 -0.04 1.89 1.75 1xj5A1 ILE 147 HG12 0.01 0.05 -0.31 -0.04 1.49 1.20 1xj5A1 ILE 147 HG13 0.02 -0.01 -0.42 -0.04 1.21 0.76 1xj5A1 ILE 147 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.68 1xj5A1 ILE 147 HD13 -0.00 0.00 -0.24 -0.04 0.88 0.60 1xj5A1 ASP 148 H 0.06 0.66 0.28 -0.55 8.40 8.84 1xj5A1 ASP 148 HA 0.05 0.29 0.79 -0.75 4.63 5.01 1xj5A1 ASP 148 HB2 0.11 -0.01 0.14 -0.04 2.71 2.91 1xj5A1 ASP 148 HB3 0.05 0.00 0.08 -0.04 2.70 2.79 1xj5A1 CYS 150 HA -0.20 0.17 0.45 -0.75 4.58 4.25 1xj5A1 CYS 150 HB2 -0.84 0.07 -0.08 -0.04 2.97 2.08 1xj5A1 CYS 150 HB3 -0.30 -0.14 0.17 -0.04 2.97 2.65 1xj5A1 GLU 151 H -0.06 0.42 0.23 -0.55 8.60 8.64 1xj5A1 GLU 151 HA -0.06 -0.00 0.98 -0.75 4.29 4.46 1xj5A1 GLU 151 HB2 0.01 -0.01 -0.20 -0.04 2.09 1.84 1xj5A1 GLU 151 HB3 -0.01 0.07 -0.02 -0.04 1.99 2.00 1xj5A1 GLU 151 HG2 0.02 0.10 -0.21 -0.04 2.34 2.21 1xj5A1 GLU 151 HG3 -0.03 -0.11 -0.36 -0.04 2.34 1.80 1xj5A1 ILE 152 H -0.12 0.10 0.18 -0.55 8.25 7.86 1xj5A1 ILE 152 HA -0.12 0.10 0.48 -0.75 4.18 3.89 1xj5A1 ILE 152 HB -0.19 -0.00 0.09 -0.04 1.89 1.74 1xj5A1 ILE 152 HG12 -0.86 0.00 -0.07 -0.04 1.49 0.53 1xj5A1 ILE 152 HG13 -0.18 -0.06 -0.30 -0.04 1.21 0.63 1xj5A1 ILE 152 HG23 -0.44 -0.01 -0.06 -0.04 0.93 0.38 1xj5A1 ILE 152 HD13 -0.23 -0.02 -0.02 -0.04 0.88 0.57 1xj5A1 ASP 153 H -0.10 0.09 -0.14 -0.55 8.40 7.69 1xj5A1 ASP 153 HA 0.09 0.17 1.00 -0.75 4.63 5.13 1xj5A1 ASP 153 HB2 -0.04 -0.03 -0.01 -0.04 2.71 2.60 1xj5A1 ASP 153 HB3 0.02 0.04 0.17 -0.04 2.70 2.89 1xj5A1 LYS 154 H 0.07 0.23 0.04 -0.55 8.42 8.21 1xj5A1 LYS 154 HA -0.02 0.10 0.15 -0.75 4.32 3.80 1xj5A1 LYS 154 HB2 0.02 0.07 0.06 -0.04 1.87 1.98 1xj5A1 LYS 154 HB3 0.03 0.01 0.13 -0.04 1.79 1.92 1xj5A1 LYS 154 HG2 -0.02 -0.04 0.09 -0.04 1.46 1.45 1xj5A1 LYS 154 HG3 -0.04 0.03 0.04 -0.04 1.46 1.45 1xj5A1 LYS 154 HD2 0.00 0.03 0.02 -0.04 1.69 1.71 1xj5A1 LYS 154 HD3 0.00 -0.01 0.03 -0.04 1.68 1.67 1xj5A1 LYS 154 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.94 1xj5A1 LYS 154 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 1xj5A1 VAL 156 HA 0.05 -0.07 0.29 -0.75 4.13 3.65 1xj5A1 VAL 156 HB 0.03 0.09 0.09 -0.04 2.12 2.29 1xj5A1 VAL 156 HG13 0.05 0.06 -0.05 -0.04 0.97 1.00 1xj5A1 VAL 156 HG23 0.07 -0.04 0.04 -0.04 0.95 0.98 1xj5A1 VAL 157 H -0.00 0.33 -0.56 -0.55 8.24 7.46 1xj5A1 VAL 157 HA 0.01 0.09 0.28 -0.75 4.13 3.76 1xj5A1 VAL 157 HB -0.11 0.06 0.03 -0.04 2.12 2.05 1xj5A1 VAL 157 HG13 -0.55 0.00 -0.14 -0.04 0.97 0.24 1xj5A1 VAL 157 HG23 -0.03 0.03 -0.15 -0.04 0.95 0.76 1xj5A1 ASP 158 H -0.05 0.62 0.24 -0.55 8.40 8.66 1xj5A1 ASP 158 HA -0.09 0.07 0.40 -0.75 4.63 4.25 1xj5A1 ASP 158 HB2 -0.07 -0.03 0.03 -0.04 2.71 2.59 1xj5A1 ASP 158 HB3 -0.09 -0.02 -0.09 -0.04 2.70 2.46 1xj5A1 VAL 159 H -0.07 0.14 -0.15 -0.55 8.24 7.61 1xj5A1 VAL 159 HA -0.06 0.05 0.37 -0.75 4.13 3.73 1xj5A1 VAL 159 HB 0.01 0.09 0.02 -0.04 2.12 2.21 1xj5A1 VAL 159 HG13 0.22 -0.01 -0.12 -0.04 0.97 1.02 1xj5A1 VAL 159 HG23 -0.55 -0.01 -0.06 -0.04 0.95 0.29 1xj5A1 SER 160 H 0.10 0.61 -0.28 -0.55 8.46 8.34 1xj5A1 SER 160 HA 0.59 -0.08 0.43 -0.75 4.49 4.67 1xj5A1 SER 160 HB2 0.19 0.12 0.16 -0.04 3.95 4.38 1xj5A1 SER 160 HB3 0.21 -0.02 0.05 -0.04 3.93 4.13 1xj5A1 LYS 161 H 0.06 0.61 0.00 -0.55 8.42 8.54 1xj5A1 LYS 161 HA 0.12 -0.01 0.38 -0.75 4.32 4.05 1xj5A1 LYS 161 HB2 -0.06 0.10 0.18 -0.04 1.87 2.05 1xj5A1 LYS 161 HB3 -0.03 -0.04 -0.04 -0.04 1.79 1.64 1xj5A1 LYS 161 HG2 0.05 0.01 0.06 -0.04 1.46 1.54 1xj5A1 LYS 161 HG3 -0.16 0.13 0.09 -0.04 1.46 1.47 1xj5A1 LYS 161 HD2 -0.14 -0.05 -0.05 -0.04 1.69 1.40 1xj5A1 LYS 161 HD3 -0.08 -0.01 -0.04 -0.04 1.68 1.51 1xj5A1 LYS 161 HE2 -0.26 0.05 -0.05 -0.04 2.99 2.69 1xj5A1 LYS 161 HE3 -0.57 -0.05 -0.08 -0.04 2.99 2.25 1xj5A1 GLN 162 H -0.11 0.36 -0.36 -0.55 8.47 7.81 1xj5A1 GLN 162 HA -0.21 0.07 0.40 -0.75 4.36 3.86 1xj5A1 GLN 162 HB2 -0.34 -0.01 0.04 -0.04 2.15 1.81 1xj5A1 GLN 162 HB3 -0.77 0.01 0.08 -0.04 2.02 1.31 1xj5A1 GLN 162 HG2 -1.13 0.01 -0.29 -0.04 2.40 0.95 1xj5A1 GLN 162 HG3 -0.40 -0.02 0.01 -0.04 2.39 1.94 1xj5A1 GLN 162 HE21 -0.16 -0.03 -0.03 -0.04 6.97 6.72 1xj5A1 GLN 162 HE22 -0.59 0.01 -0.06 -0.04 7.69 7.00 1xj5A1 PHE 163 H -0.07 0.46 -0.02 -0.55 8.34 8.15 1xj5A1 PHE 163 HA -0.17 0.18 0.83 -0.75 4.62 4.71 1xj5A1 PHE 163 HB2 -0.52 0.04 0.03 -0.04 3.15 2.66 1xj5A1 PHE 163 HB3 -0.47 -0.11 0.04 -0.04 3.06 2.48 1xj5A1 PHE 163 HD2 -0.11 0.13 0.02 -0.04 7.28 7.28 1xj5A1 PHE 163 HE2 -0.09 -0.04 -0.03 -0.04 7.38 7.18 1xj5A1 PHE 163 HZ 0.03 0.04 -0.03 -0.04 7.32 7.32 1xj5A1 PHE 164 H 0.18 0.76 0.00 -0.55 8.34 8.72 1xj5A1 PHE 164 HA 0.06 0.13 0.92 -0.75 4.62 4.97 1xj5A1 PHE 164 HB2 0.06 0.17 0.18 -0.04 3.15 3.52 1xj5A1 PHE 164 HB3 0.04 -0.19 0.01 -0.04 3.06 2.87 1xj5A1 PHE 164 HD2 0.06 0.03 0.02 -0.04 7.28 7.34 1xj5A1 PHE 164 HE2 0.00 0.01 -0.23 -0.04 7.38 7.13 1xj5A1 PHE 164 HZ -0.08 -0.02 -0.51 -0.04 7.32 6.67 1xj5A1 PRO 165 HA 0.05 0.21 0.41 -0.51 4.44 4.60 1xj5A1 PRO 165 HB2 0.03 0.05 0.00 -0.04 2.28 2.33 1xj5A1 PRO 165 HB3 0.02 0.11 0.06 -0.04 2.02 2.16 1xj5A1 PRO 165 HG2 0.06 -0.31 0.19 -0.04 2.03 1.93 1xj5A1 PRO 165 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 1xj5A1 PRO 165 HD2 0.11 0.01 0.29 -0.04 3.68 4.05 1xj5A1 PRO 165 HD3 0.02 0.35 0.09 -0.04 3.65 4.07 1xj5A1 ASP 166 H 0.07 0.14 0.05 -0.55 8.40 8.10 1xj5A1 ASP 166 HA 0.03 0.14 0.36 -0.75 4.63 4.41 1xj5A1 ASP 166 HB2 0.05 -0.08 0.02 -0.04 2.71 2.65 1xj5A1 ASP 166 HB3 0.02 0.08 -0.00 -0.04 2.70 2.76 1xj5A1 VAL 167 H 0.10 -0.01 -0.50 -0.55 8.24 7.28 1xj5A1 VAL 167 HA -0.03 0.05 0.30 -0.75 4.13 3.71 1xj5A1 VAL 167 HB 0.11 0.11 -0.05 -0.04 2.12 2.25 1xj5A1 VAL 167 HG13 -0.10 0.10 -0.37 -0.04 0.97 0.56 1xj5A1 VAL 167 HG23 -0.02 -0.03 -0.11 -0.04 0.95 0.75 1xj5A1 ALA 168 H 0.13 0.55 -0.10 -0.55 8.40 8.44 1xj5A1 ALA 168 HA 0.24 0.01 0.33 -0.75 4.34 4.17 1xj5A1 ALA 168 HB3 0.15 0.02 0.08 -0.04 1.41 1.61 1xj5A1 ILE 169 H 0.05 0.35 -0.54 -0.55 8.25 7.55 1xj5A1 ILE 169 HA 0.05 0.01 0.32 -0.75 4.18 3.80 1xj5A1 ILE 169 HB 0.03 0.15 0.08 -0.04 1.89 2.11 1xj5A1 ILE 169 HG12 0.01 -0.02 -0.03 -0.04 1.49 1.41 1xj5A1 ILE 169 HG13 0.02 -0.01 -0.02 -0.04 1.21 1.15 1xj5A1 ILE 169 HG23 -0.00 0.07 -0.11 -0.04 0.93 0.85 1xj5A1 ILE 169 HD13 0.02 -0.01 -0.01 -0.04 0.88 0.84 1xj5A1 GLY 170 H -0.06 0.43 -0.33 -0.55 8.43 7.92 1xj5A1 GLY 170 HA2 -0.06 0.02 0.28 -0.51 4.01 3.74 1xj5A1 GLY 170 HA3 -0.17 0.12 0.30 -0.51 4.01 3.75 1xj5A1 TYR 171 H -0.18 0.25 -0.17 -0.55 8.29 7.65 1xj5A1 TYR 171 HA -0.01 -0.04 0.27 -0.75 4.56 4.03 1xj5A1 TYR 171 HB2 -0.00 0.16 0.01 -0.04 3.06 3.20 1xj5A1 TYR 171 HB3 -0.00 -0.05 0.03 -0.04 2.98 2.92 1xj5A1 TYR 171 HD2 -0.01 0.10 0.03 -0.04 7.15 7.23 1xj5A1 TYR 171 HE2 -0.01 0.01 -0.14 -0.04 6.85 6.67 1xj5A1 GLU 172 H 0.08 0.46 -0.73 -0.55 8.60 7.86 1xj5A1 GLU 172 HA 0.06 0.04 0.51 -0.75 4.29 4.14 1xj5A1 GLU 172 HB2 0.04 0.34 0.14 -0.04 2.09 2.56 1xj5A1 GLU 172 HB3 0.03 -0.11 0.05 -0.04 1.99 1.92 1xj5A1 GLU 172 HG2 0.04 -0.07 -0.01 -0.04 2.34 2.26 1xj5A1 GLU 172 HG3 0.08 -0.01 -0.07 -0.04 2.34 2.30 1xj5A1 ASP 173 H 0.02 0.55 -0.06 -0.55 8.40 8.36 1xj5A1 ASP 173 HA 0.02 0.04 0.42 -0.75 4.63 4.36 1xj5A1 ASP 173 HB2 0.00 0.05 0.12 -0.04 2.71 2.84 1xj5A1 ASP 173 HB3 0.01 -0.06 0.05 -0.04 2.70 2.66 1xj5A1 PRO 174 HA 0.02 0.10 0.45 -0.51 4.44 4.50 1xj5A1 PRO 174 HB2 0.02 0.04 0.05 -0.04 2.28 2.35 1xj5A1 PRO 174 HB3 0.02 -0.02 0.12 -0.04 2.02 2.10 1xj5A1 PRO 174 HG2 0.01 -0.00 0.11 -0.04 2.03 2.11 1xj5A1 PRO 174 HG3 0.02 0.05 0.14 -0.04 2.03 2.20 1xj5A1 PRO 174 HD2 0.02 0.08 0.21 -0.04 3.68 3.95 1xj5A1 PRO 174 HD3 0.02 0.15 0.27 -0.04 3.65 4.05 1xj5A1 ARG 175 H 0.02 0.07 -0.27 -0.55 8.46 7.72 1xj5A1 ARG 175 HA 0.03 0.15 0.52 -0.75 4.34 4.28 1xj5A1 ARG 175 HB2 0.02 -0.05 -0.14 -0.04 1.90 1.69 1xj5A1 ARG 175 HB3 0.03 -0.13 -0.24 -0.04 1.80 1.42 1xj5A1 ARG 175 HG2 0.03 0.35 0.06 -0.04 1.67 2.07 1xj5A1 ARG 175 HG3 0.02 -0.17 -0.02 -0.04 1.67 1.46 1xj5A1 ARG 175 HD2 0.03 -0.06 -0.48 -0.04 3.22 2.67 1xj5A1 ARG 175 HD3 0.02 0.10 0.02 -0.04 3.22 3.32 1xj5A1 VAL 176 H 0.03 0.41 -0.47 -0.55 8.24 7.66 1xj5A1 VAL 176 HA 0.03 0.11 0.59 -0.75 4.13 4.11 1xj5A1 VAL 176 HB 0.05 0.30 0.09 -0.04 2.12 2.52 1xj5A1 VAL 176 HG13 0.07 -0.08 -0.22 -0.04 0.97 0.69 1xj5A1 VAL 176 HG23 0.00 -0.02 -0.08 -0.04 0.95 0.81 1xj5A1 ASN 177 H 0.05 0.95 0.40 -0.55 8.53 9.38 1xj5A1 ASN 177 HA 0.05 0.16 0.90 -0.75 4.76 5.11 1xj5A1 ASN 177 HB2 0.07 0.06 -0.01 -0.04 2.88 2.95 1xj5A1 ASN 177 HB3 0.09 -0.04 0.16 -0.04 2.79 2.96 1xj5A1 ASN 177 HD21 0.17 -0.04 -0.08 -0.04 7.03 7.04 1xj5A1 ASN 177 HD22 0.18 -0.03 0.00 -0.04 7.74 7.85 1xj5A1 LEU 178 H 0.05 0.26 0.00 -0.55 8.37 8.14 1xj5A1 LEU 178 HA 0.03 0.05 0.60 -0.75 4.35 4.27 1xj5A1 LEU 178 HB2 0.11 0.07 0.02 -0.04 1.64 1.79 1xj5A1 LEU 178 HB3 0.02 0.03 0.10 -0.04 1.64 1.76 1xj5A1 LEU 178 HG -0.03 -0.07 -0.30 -0.04 1.64 1.20 1xj5A1 LEU 178 HD13 0.05 -0.05 -0.06 -0.04 0.93 0.83 1xj5A1 LEU 178 HD23 -0.18 -0.00 -0.08 -0.04 0.89 0.59 1xj5A1 VAL 179 H -0.03 0.22 0.22 -0.55 8.24 8.10 1xj5A1 VAL 179 HA 0.03 0.17 0.88 -0.75 4.13 4.46 1xj5A1 VAL 179 HB -0.12 -0.01 0.11 -0.04 2.12 2.06 1xj5A1 VAL 179 HG13 0.18 -0.02 -0.28 -0.04 0.97 0.81 1xj5A1 VAL 179 HG23 0.17 0.06 -0.25 -0.04 0.95 0.89 1xj5A1 ILE 180 H 0.02 0.20 0.06 -0.55 8.25 7.98 1xj5A1 ILE 180 HA -0.02 0.42 0.86 -0.75 4.18 4.69 1xj5A1 ILE 180 HB 0.01 -0.01 0.18 -0.04 1.89 2.03 1xj5A1 ILE 180 HG12 -0.03 0.03 -0.11 -0.04 1.49 1.34 1xj5A1 ILE 180 HG13 -0.02 -0.00 -0.11 -0.04 1.21 1.03 1xj5A1 ILE 180 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.73 1xj5A1 ILE 180 HD13 -0.02 -0.02 -0.03 -0.04 0.88 0.77 1xj5A1 GLY 181 H -0.03 0.42 -0.07 -0.55 8.43 8.20 1xj5A1 GLY 181 HA2 0.03 0.05 0.33 -0.51 4.01 3.91 1xj5A1 GLY 181 HA3 0.06 0.10 0.27 -0.51 4.01 3.93 1xj5A1 ASP 182 H 0.05 0.18 0.10 -0.55 8.40 8.17 1xj5A1 ASP 182 HA -0.05 0.03 0.55 -0.75 4.63 4.41 1xj5A1 ASP 182 HB2 0.02 0.08 0.11 -0.04 2.71 2.88 1xj5A1 ASP 182 HB3 0.05 0.05 0.16 -0.04 2.70 2.92 1xj5A1 GLY 183 H -0.03 0.13 0.18 -0.55 8.43 8.17 1xj5A1 GLY 183 HA2 0.05 0.18 0.32 -0.51 4.01 4.06 1xj5A1 GLY 183 HA3 0.01 0.10 0.31 -0.51 4.01 3.92 1xj5A1 VAL 184 H 0.02 0.06 -0.07 -0.55 8.24 7.71 1xj5A1 VAL 184 HA 0.28 0.16 0.28 -0.75 4.13 4.10 1xj5A1 VAL 184 HB 0.13 0.09 -0.01 -0.04 2.12 2.28 1xj5A1 VAL 184 HG13 -0.13 -0.01 -0.00 -0.04 0.97 0.79 1xj5A1 VAL 184 HG23 0.04 -0.01 -0.17 -0.04 0.95 0.77 1xj5A1 ALA 185 H 0.09 -0.00 -0.52 -0.55 8.40 7.42 1xj5A1 ALA 185 HA 0.08 0.10 0.42 -0.75 4.34 4.18 1xj5A1 ALA 185 HB3 0.08 0.04 0.03 -0.04 1.41 1.51 1xj5A1 PHE 186 H 0.24 0.46 -0.06 -0.55 8.34 8.43 1xj5A1 PHE 186 HA 0.05 0.00 0.24 -0.75 4.62 4.16 1xj5A1 PHE 186 HB2 0.04 -0.04 -0.04 -0.04 3.15 3.07 1xj5A1 PHE 186 HB3 0.05 0.09 0.05 -0.04 3.06 3.21 1xj5A1 PHE 186 HD2 0.06 -0.01 -0.30 -0.04 7.28 6.99 1xj5A1 PHE 186 HE2 0.12 0.01 -0.11 -0.04 7.38 7.35 1xj5A1 PHE 186 HZ 0.14 0.02 -0.07 -0.04 7.32 7.37 1xj5A1 LEU 187 H 0.25 0.33 -0.60 -0.55 8.37 7.80 1xj5A1 LEU 187 HA 0.20 0.10 0.40 -0.75 4.35 4.30 1xj5A1 LEU 187 HB2 0.25 0.00 -0.05 -0.04 1.64 1.80 1xj5A1 LEU 187 HB3 0.16 0.04 -0.07 -0.04 1.64 1.74 1xj5A1 LEU 187 HG 0.04 0.07 -0.36 -0.04 1.64 1.35 1xj5A1 LEU 187 HD13 0.15 0.00 -0.07 -0.04 0.93 0.98 1xj5A1 LEU 187 HD23 -0.07 -0.03 -0.16 -0.04 0.89 0.59 1xj5A1 LYS 188 H 0.09 0.34 -0.11 -0.55 8.42 8.17 1xj5A1 LYS 188 HA 0.03 0.08 0.50 -0.75 4.32 4.17 1xj5A1 LYS 188 HB2 0.04 0.06 0.20 -0.04 1.87 2.13 1xj5A1 LYS 188 HB3 0.02 -0.06 -0.00 -0.04 1.79 1.71 1xj5A1 LYS 188 HG2 0.04 -0.00 0.04 -0.04 1.46 1.50 1xj5A1 LYS 188 HG3 0.07 0.13 0.07 -0.04 1.46 1.69 1xj5A1 LYS 188 HD2 0.05 -0.07 -0.03 -0.04 1.69 1.60 1xj5A1 LYS 188 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.64 1xj5A1 LYS 188 HE2 0.04 0.03 -0.04 -0.04 2.99 2.98 1xj5A1 LYS 188 HE3 0.06 -0.02 -0.08 -0.04 2.99 2.91 1xj5A1 ASN 189 H -0.02 0.37 -0.28 -0.55 8.53 8.05 1xj5A1 ASN 189 HA -0.04 0.08 0.52 -0.75 4.76 4.57 1xj5A1 ASN 189 HB2 -0.14 0.07 -0.04 -0.04 2.88 2.72 1xj5A1 ASN 189 HB3 -0.08 -0.06 0.10 -0.04 2.79 2.70 1xj5A1 ASN 189 HD21 0.01 -0.13 -0.13 -0.04 7.03 6.75 1xj5A1 ASN 189 HD22 -0.02 -0.00 -0.25 -0.04 7.74 7.43 1xj5A1 ALA 190 H -0.03 0.24 -0.90 -0.55 8.40 7.17 1xj5A1 ALA 190 HA -0.13 -0.01 0.56 -0.75 4.34 4.01 1xj5A1 ALA 190 HB3 0.09 0.07 0.04 -0.04 1.41 1.57 1xj5A1 ALA 191 H -0.10 0.06 0.12 -0.55 8.40 7.93 1xj5A1 ALA 191 HA -0.05 -0.01 0.40 -0.75 4.34 3.92 1xj5A1 ALA 191 HB3 -0.09 -0.00 0.07 -0.04 1.41 1.34 1xj5A1 GLU 192 H -0.03 -0.00 0.14 -0.55 8.60 8.16 1xj5A1 GLU 192 HA -0.00 0.17 0.27 -0.75 4.29 3.97 1xj5A1 GLU 192 HB2 -0.01 -0.04 0.12 -0.04 2.09 2.12 1xj5A1 GLU 192 HB3 -0.02 -0.11 0.11 -0.04 1.99 1.92 1xj5A1 GLU 192 HG2 -0.01 -0.05 -0.14 -0.04 2.34 2.10 1xj5A1 GLU 192 HG3 -0.00 0.32 0.14 -0.04 2.34 2.76 1xj5A1 GLY 193 H 0.01 0.83 0.22 -0.55 8.43 8.95 1xj5A1 GLY 193 HA2 0.02 0.11 -0.58 -0.51 4.01 3.05 1xj5A1 GLY 193 HA3 -0.00 -0.10 0.21 -0.51 4.01 3.62 1xj5A1 SER 194 H -0.07 0.39 -0.18 -0.55 8.46 8.06 1xj5A1 SER 194 HA -0.12 0.12 0.78 -0.75 4.49 4.52 1xj5A1 SER 194 HB2 -0.32 -0.13 0.09 -0.04 3.95 3.55 1xj5A1 SER 194 HB3 -0.17 -0.02 -0.08 -0.04 3.93 3.61 1xj5A1 TYR 195 H 0.06 0.53 0.11 -0.55 8.29 8.44 1xj5A1 TYR 195 HA 0.02 0.21 1.09 -0.75 4.56 5.13 1xj5A1 TYR 195 HB2 0.04 0.08 -0.10 -0.04 3.06 3.04 1xj5A1 TYR 195 HB3 0.03 -0.03 -0.02 -0.04 2.98 2.92 1xj5A1 TYR 195 HD2 0.05 0.07 -0.24 -0.04 7.15 6.99 1xj5A1 TYR 195 HE2 0.12 -0.01 -0.15 -0.04 6.85 6.76 1xj5A1 ASP 196 H 0.17 0.71 0.43 -0.55 8.40 9.16 1xj5A1 ASP 196 HA 0.06 0.13 0.68 -0.75 4.63 4.74 1xj5A1 ASP 196 HB2 0.05 0.01 0.11 -0.04 2.71 2.83 1xj5A1 ASP 196 HB3 0.03 0.07 0.05 -0.04 2.70 2.81 1xj5A1 ALA 197 H 0.09 0.21 0.24 -0.55 8.40 8.39 1xj5A1 ALA 197 HA 0.02 0.40 0.72 -0.75 4.34 4.72 1xj5A1 ALA 197 HB3 -0.03 0.01 -0.11 -0.04 1.41 1.24 1xj5A1 VAL 198 H -0.03 0.63 0.40 -0.55 8.24 8.68 1xj5A1 VAL 198 HA -0.14 0.24 1.08 -0.75 4.13 4.56 1xj5A1 VAL 198 HB -0.02 0.01 0.09 -0.04 2.12 2.16 1xj5A1 VAL 198 HG13 -0.04 -0.03 -0.22 -0.04 0.97 0.64 1xj5A1 VAL 198 HG23 -0.10 -0.01 -0.19 -0.04 0.95 0.61 1xj5A1 ILE 199 H -0.10 0.75 0.39 -0.55 8.25 8.74 1xj5A1 ILE 199 HA -0.09 0.30 1.07 -0.75 4.18 4.70 1xj5A1 ILE 199 HB -0.11 -0.08 0.16 -0.04 1.89 1.81 1xj5A1 ILE 199 HG12 -0.17 0.16 -0.03 -0.04 1.49 1.42 1xj5A1 ILE 199 HG13 -0.12 -0.09 -0.29 -0.04 1.21 0.67 1xj5A1 ILE 199 HG23 -0.14 -0.01 -0.21 -0.04 0.93 0.52 1xj5A1 ILE 199 HD13 -0.17 -0.01 -0.09 -0.04 0.88 0.57 1xj5A1 VAL 200 H -0.01 0.73 0.34 -0.55 8.24 8.74 1xj5A1 VAL 200 HA 0.03 0.06 0.91 -0.75 4.13 4.38 1xj5A1 VAL 200 HB 0.08 0.02 0.34 -0.04 2.12 2.52 1xj5A1 VAL 200 HG13 0.01 -0.05 -0.00 -0.04 0.97 0.89 1xj5A1 VAL 200 HG23 0.27 0.03 -0.09 -0.04 0.95 1.12 1xj5A1 ASP 201 H 0.01 0.54 0.13 -0.55 8.40 8.53 1xj5A1 ASP 201 HA 0.14 0.13 0.69 -0.75 4.63 4.83 1xj5A1 ASP 201 HB2 0.03 -0.04 -0.04 -0.04 2.71 2.62 1xj5A1 ASP 201 HB3 0.03 0.08 -0.00 -0.04 2.70 2.77 1xj5A1 SER 202 H 0.04 0.27 -0.41 -0.55 8.46 7.81 1xj5A1 SER 202 HA 0.01 -0.02 0.44 -0.75 4.49 4.16 1xj5A1 SER 202 HB2 0.07 -0.09 0.08 -0.04 3.95 3.96 1xj5A1 SER 202 HB3 -0.09 -0.07 0.05 -0.04 3.93 3.78 1xj5A1 SER 203 H 0.07 -0.03 0.08 -0.55 8.46 8.04 1xj5A1 SER 203 HA 0.03 0.23 0.72 -0.75 4.49 4.72 1xj5A1 SER 203 HB2 0.05 -0.02 0.15 -0.04 3.95 4.09 1xj5A1 SER 203 HB3 0.05 -0.10 0.24 -0.04 3.93 4.08 1xj5A1 ASP 204 H 0.05 0.08 0.16 -0.55 8.40 8.14 1xj5A1 ASP 204 HA -0.01 0.25 0.59 -0.75 4.63 4.71 1xj5A1 ASP 204 HB2 -0.00 -0.09 0.12 -0.04 2.71 2.70 1xj5A1 ASP 204 HB3 -0.06 0.09 0.03 -0.04 2.70 2.72 1xj5A1 PRO 205 HA -0.20 0.01 0.17 -0.51 4.44 3.90 1xj5A1 PRO 205 HB2 -0.46 0.04 0.16 -0.04 2.28 1.98 1xj5A1 PRO 205 HB3 -1.64 0.08 0.02 -0.04 2.02 0.45 1xj5A1 PRO 205 HG2 -0.35 0.05 -0.08 -0.04 2.03 1.60 1xj5A1 PRO 205 HG3 -0.64 0.07 0.00 -0.04 2.03 1.42 1xj5A1 PRO 205 HD2 -0.27 0.08 0.12 -0.04 3.68 3.57 1xj5A1 PRO 205 HD3 -0.59 0.22 0.12 -0.04 3.65 3.36 1xj5A1 ILE 206 H -0.09 0.27 -0.99 -0.55 8.25 6.89 1xj5A1 ILE 206 HA -0.10 0.18 0.63 -0.75 4.18 4.14 1xj5A1 ILE 206 HB -0.11 0.02 -0.02 -0.04 1.89 1.73 1xj5A1 ILE 206 HG12 -0.09 0.00 -0.01 -0.04 1.49 1.36 1xj5A1 ILE 206 HG13 -0.06 -0.00 -0.19 -0.04 1.21 0.91 1xj5A1 ILE 206 HG23 -0.04 0.01 0.07 -0.04 0.93 0.93 1xj5A1 ILE 206 HD13 -0.11 0.01 0.03 -0.04 0.88 0.78 1xj5A1 GLY 207 H -0.03 0.06 0.07 -0.55 8.43 7.98 1xj5A1 GLY 207 HA2 -0.02 0.22 0.58 -0.51 4.01 4.29 1xj5A1 GLY 207 HA3 0.00 0.02 0.44 -0.51 4.01 3.96 1xj5A1 PRO 208 HA -0.00 0.18 0.53 -0.51 4.44 4.63 1xj5A1 PRO 208 HB2 0.02 -0.00 0.11 -0.04 2.28 2.36 1xj5A1 PRO 208 HB3 0.02 0.09 0.14 -0.04 2.02 2.22 1xj5A1 PRO 208 HG2 0.03 -0.01 0.03 -0.04 2.03 2.04 1xj5A1 PRO 208 HG3 0.06 0.09 0.10 -0.04 2.03 2.24 1xj5A1 PRO 208 HD2 0.03 0.09 0.26 -0.04 3.68 4.02 1xj5A1 PRO 208 HD3 0.02 0.20 0.19 -0.04 3.65 4.02 1xj5A1 ALA 209 H 0.00 0.10 -0.55 -0.55 8.40 7.41 1xj5A1 ALA 209 HA -0.04 0.06 0.51 -0.75 4.34 4.12 1xj5A1 ALA 209 HB3 0.03 0.05 0.02 -0.04 1.41 1.46 1xj5A1 LYS 210 H -0.00 0.32 -0.65 -0.55 8.42 7.54 1xj5A1 LYS 210 HA 0.00 0.07 0.30 -0.75 4.32 3.93 1xj5A1 LYS 210 HB2 -0.05 0.25 -0.08 -0.04 1.87 1.95 1xj5A1 LYS 210 HB3 -0.02 -0.05 -0.06 -0.04 1.79 1.62 1xj5A1 LYS 210 HG2 -0.01 -0.09 -0.05 -0.04 1.46 1.27 1xj5A1 LYS 210 HG3 -0.09 0.06 0.07 -0.04 1.46 1.46 1xj5A1 LYS 210 HD2 -0.05 0.13 0.01 -0.04 1.69 1.75 1xj5A1 LYS 210 HD3 -0.02 -0.07 -0.05 -0.04 1.68 1.50 1xj5A1 LYS 210 HE2 -0.05 0.04 0.01 -0.04 2.99 2.95 1xj5A1 LYS 210 HE3 -0.03 -0.02 -0.00 -0.04 2.99 2.90 1xj5A1 GLU 211 H -0.02 0.22 -0.58 -0.55 8.60 7.68 1xj5A1 GLU 211 HA -0.02 0.07 0.41 -0.75 4.29 3.99 1xj5A1 GLU 211 HB2 -0.13 -0.03 0.06 -0.04 2.09 1.95 1xj5A1 GLU 211 HB3 -0.07 -0.02 -0.02 -0.04 1.99 1.83 1xj5A1 GLU 211 HG2 -0.01 -0.01 0.02 -0.04 2.34 2.30 1xj5A1 GLU 211 HG3 -0.02 0.16 0.08 -0.04 2.34 2.52 1xj5A1 LEU 212 H -0.18 0.28 -0.22 -0.55 8.37 7.70 1xj5A1 LEU 212 HA -1.40 0.01 0.30 -0.75 4.35 2.50 1xj5A1 LEU 212 HB2 -0.28 0.17 0.02 -0.04 1.64 1.50 1xj5A1 LEU 212 HB3 -0.63 0.02 0.11 -0.04 1.64 1.10 1xj5A1 LEU 212 HG -0.31 -0.08 0.10 -0.04 1.64 1.32 1xj5A1 LEU 212 HD13 -0.15 -0.01 0.03 -0.04 0.93 0.76 1xj5A1 LEU 212 HD23 -0.90 -0.02 -0.03 -0.04 0.89 -0.10 1xj5A1 PHE 213 H 0.11 0.16 -1.02 -0.55 8.34 7.03 1xj5A1 PHE 213 HA 0.09 0.22 0.84 -0.75 4.62 5.02 1xj5A1 PHE 213 HB2 -0.00 0.10 -0.01 -0.04 3.15 3.20 1xj5A1 PHE 213 HB3 0.11 -0.03 0.07 -0.04 3.06 3.17 1xj5A1 PHE 213 HD2 0.04 -0.01 -0.12 -0.04 7.28 7.15 1xj5A1 PHE 213 HE2 0.01 -0.05 -0.17 -0.04 7.38 7.14 1xj5A1 PHE 213 HZ 0.01 0.14 -0.08 -0.04 7.32 7.35 1xj5A1 GLU 214 H -0.09 0.45 0.05 -0.55 8.60 8.46 1xj5A1 GLU 214 HA 0.06 0.14 0.63 -0.75 4.29 4.36 1xj5A1 GLU 214 HB2 -0.02 0.04 0.21 -0.04 2.09 2.28 1xj5A1 GLU 214 HB3 0.01 -0.09 0.16 -0.04 1.99 2.03 1xj5A1 GLU 214 HG2 0.02 0.16 0.10 -0.04 2.34 2.57 1xj5A1 GLU 214 HG3 0.02 -0.07 0.03 -0.04 2.34 2.27 1xj5A1 LYS 215 H 0.07 0.13 0.17 -0.55 8.42 8.23 1xj5A1 LYS 215 HA 0.24 0.15 0.40 -0.75 4.32 4.37 1xj5A1 LYS 215 HB2 0.10 -0.02 0.16 -0.04 1.87 2.07 1xj5A1 LYS 215 HB3 0.07 0.00 -0.02 -0.04 1.79 1.80 1xj5A1 LYS 215 HG2 0.10 0.02 -0.00 -0.04 1.46 1.54 1xj5A1 LYS 215 HG3 0.19 0.06 0.06 -0.04 1.46 1.74 1xj5A1 LYS 215 HD2 0.06 -0.04 -0.02 -0.04 1.69 1.65 1xj5A1 LYS 215 HD3 0.07 0.08 -0.02 -0.04 1.68 1.78 1xj5A1 LYS 215 HE2 0.11 0.03 0.02 -0.04 2.99 3.11 1xj5A1 LYS 215 HE3 0.09 -0.06 0.04 -0.04 2.99 3.01 1xj5A1 PRO 216 HA 0.03 0.12 0.41 -0.51 4.44 4.49 1xj5A1 PRO 216 HB2 0.04 0.00 -0.03 -0.04 2.28 2.26 1xj5A1 PRO 216 HB3 0.03 0.06 0.04 -0.04 2.02 2.11 1xj5A1 PRO 216 HG2 0.03 0.04 0.04 -0.04 2.03 2.09 1xj5A1 PRO 216 HG3 0.03 0.08 0.03 -0.04 2.03 2.13 1xj5A1 PRO 216 HD2 0.02 0.05 -0.02 -0.04 3.68 3.69 1xj5A1 PRO 216 HD3 0.04 0.04 0.16 -0.04 3.65 3.85 1xj5A1 PHE 217 H 0.04 0.22 -0.38 -0.55 8.34 7.66 1xj5A1 PHE 217 HA -0.05 0.03 0.39 -0.75 4.62 4.24 1xj5A1 PHE 217 HB2 -0.16 -0.07 -0.08 -0.04 3.15 2.80 1xj5A1 PHE 217 HB3 -0.48 0.26 0.01 -0.04 3.06 2.81 1xj5A1 PHE 217 HD2 -0.28 0.10 -0.11 -0.04 7.28 6.95 1xj5A1 PHE 217 HE2 0.01 0.03 -0.10 -0.04 7.38 7.28 1xj5A1 PHE 217 HZ -0.01 -0.02 -0.10 -0.04 7.32 7.16 1xj5A1 PHE 218 H -0.21 0.41 -0.16 -0.55 8.34 7.83 1xj5A1 PHE 218 HA -0.13 0.03 0.33 -0.75 4.62 4.09 1xj5A1 PHE 218 HB2 0.05 0.07 0.01 -0.04 3.15 3.25 1xj5A1 PHE 218 HB3 0.21 0.02 -0.05 -0.04 3.06 3.19 1xj5A1 PHE 218 HD2 0.11 -0.08 -0.19 -0.04 7.28 7.07 1xj5A1 PHE 218 HE2 0.16 0.04 -0.08 -0.04 7.38 7.45 1xj5A1 PHE 218 HZ 0.08 -0.02 0.03 -0.04 7.32 7.36 1xj5A1 GLN 219 H 0.02 0.39 -0.44 -0.55 8.47 7.90 1xj5A1 GLN 219 HA -0.14 0.09 0.43 -0.75 4.36 3.99 1xj5A1 GLN 219 HB2 -0.02 0.06 0.08 -0.04 2.15 2.23 1xj5A1 GLN 219 HB3 -0.01 0.09 0.08 -0.04 2.02 2.14 1xj5A1 GLN 219 HG2 -0.02 -0.06 -0.01 -0.04 2.40 2.27 1xj5A1 GLN 219 HG3 -0.03 -0.01 -0.11 -0.04 2.39 2.19 1xj5A1 GLN 219 HE21 -0.07 0.05 0.04 -0.04 6.97 6.94 1xj5A1 GLN 219 HE22 -0.05 -0.04 0.03 -0.04 7.69 7.59 1xj5A1 SER 220 H -0.06 0.33 -0.29 -0.55 8.46 7.89 1xj5A1 SER 220 HA -0.02 0.05 0.41 -0.75 4.49 4.18 1xj5A1 SER 220 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 1xj5A1 SER 220 HB3 -0.09 0.11 0.11 -0.04 3.93 4.02 1xj5A1 VAL 221 H -0.19 0.44 -0.19 -0.55 8.24 7.74 1xj5A1 VAL 221 HA -0.05 0.00 0.31 -0.75 4.13 3.64 1xj5A1 VAL 221 HB 0.08 0.13 0.08 -0.04 2.12 2.37 1xj5A1 VAL 221 HG13 0.10 -0.01 -0.22 -0.04 0.97 0.80 1xj5A1 VAL 221 HG23 -0.60 0.02 -0.09 -0.04 0.95 0.24 1xj5A1 ALA 222 H -0.04 0.56 -0.22 -0.55 8.40 8.15 1xj5A1 ALA 222 HA 0.15 0.01 0.26 -0.75 4.34 4.00 1xj5A1 ALA 222 HB3 -0.36 0.02 0.06 -0.04 1.41 1.09 1xj5A1 ARG 223 H -0.03 0.42 -0.25 -0.55 8.46 8.05 1xj5A1 ARG 223 HA -0.00 0.03 0.45 -0.75 4.34 4.07 1xj5A1 ARG 223 HB2 -0.00 -0.11 0.09 -0.04 1.90 1.84 1xj5A1 ARG 223 HB3 -0.02 0.01 0.14 -0.04 1.80 1.89 1xj5A1 ARG 223 HG2 -0.00 0.22 0.21 -0.04 1.67 2.05 1xj5A1 ARG 223 HG3 0.01 0.05 -0.16 -0.04 1.67 1.53 1xj5A1 ARG 223 HD2 -0.01 -0.07 0.01 -0.04 3.22 3.11 1xj5A1 ARG 223 HD3 0.00 0.02 0.05 -0.04 3.22 3.25 1xj5A1 ALA 224 H 0.05 0.45 -0.26 -0.55 8.40 8.09 1xj5A1 ALA 224 HA 0.07 0.05 0.36 -0.75 4.34 4.06 1xj5A1 ALA 224 HB3 0.20 0.01 0.04 -0.04 1.41 1.62 1xj5A1 LEU 225 H 0.09 0.36 -0.47 -0.55 8.37 7.81 1xj5A1 LEU 225 HA 0.14 0.06 0.67 -0.75 4.35 4.46 1xj5A1 LEU 225 HB2 0.13 0.09 0.04 -0.04 1.64 1.85 1xj5A1 LEU 225 HB3 0.10 0.03 -0.08 -0.04 1.64 1.65 1xj5A1 LEU 225 HG 0.12 0.06 -0.21 -0.04 1.64 1.56 1xj5A1 LEU 225 HD13 0.16 -0.03 -0.48 -0.04 0.93 0.53 1xj5A1 LEU 225 HD23 0.10 -0.03 -0.34 -0.04 0.89 0.57 1xj5A1 ARG 226 H 0.07 0.63 0.24 -0.55 8.46 8.85 1xj5A1 ARG 226 HA 0.02 0.04 0.48 -0.75 4.34 4.13 1xj5A1 ARG 226 HB2 0.01 0.01 0.10 -0.04 1.90 1.98 1xj5A1 ARG 226 HB3 0.04 0.08 -0.00 -0.04 1.80 1.87 1xj5A1 ARG 226 HG2 0.03 -0.16 -0.89 -0.04 1.67 0.61 1xj5A1 ARG 226 HG3 0.02 0.04 -0.11 -0.04 1.67 1.57 1xj5A1 ARG 226 HD2 0.02 -0.08 -0.06 -0.04 3.22 3.06 1xj5A1 ARG 226 HD3 0.03 -0.05 -0.01 -0.04 3.22 3.15 1xj5A1 PRO 227 HA 0.03 0.08 0.50 -0.51 4.44 4.54 1xj5A1 PRO 227 HB2 0.01 -0.04 0.18 -0.04 2.28 2.39 1xj5A1 PRO 227 HB3 0.01 -0.01 0.19 -0.04 2.02 2.17 1xj5A1 PRO 227 HG2 0.01 0.01 0.19 -0.04 2.03 2.20 1xj5A1 PRO 227 HG3 0.00 -0.04 0.14 -0.04 2.03 2.09 1xj5A1 PRO 227 HD2 0.01 0.08 0.26 -0.04 3.68 3.98 1xj5A1 PRO 227 HD3 0.01 0.11 0.23 -0.04 3.65 3.96 1xj5A1 GLY 228 H 0.04 0.16 -0.03 -0.55 8.43 8.05 1xj5A1 GLY 228 HA2 0.00 0.16 0.24 -0.51 4.01 3.91 1xj5A1 GLY 228 HA3 -0.00 0.05 0.66 -0.51 4.01 4.21 1xj5A1 GLY 229 H 0.05 0.37 -0.06 -0.55 8.43 8.25 1xj5A1 GLY 229 HA2 0.04 0.16 0.51 -0.51 4.01 4.22 1xj5A1 GLY 229 HA3 0.07 0.01 0.27 -0.51 4.01 3.85 1xj5A1 VAL 230 H 0.05 0.42 0.31 -0.55 8.24 8.47 1xj5A1 VAL 230 HA 0.09 0.38 1.25 -0.75 4.13 5.10 1xj5A1 VAL 230 HB 0.31 -0.01 0.00 -0.04 2.12 2.38 1xj5A1 VAL 230 HG13 0.09 0.02 -0.22 -0.04 0.97 0.83 1xj5A1 VAL 230 HG23 0.08 0.02 -0.04 -0.04 0.95 0.96 1xj5A1 VAL 231 H -0.08 0.68 0.40 -0.55 8.24 8.69 1xj5A1 VAL 231 HA -0.07 0.20 1.05 -0.75 4.13 4.56 1xj5A1 VAL 231 HB -0.05 -0.01 -0.12 -0.04 2.12 1.89 1xj5A1 VAL 231 HG13 -0.52 0.03 0.01 -0.04 0.97 0.44 1xj5A1 VAL 231 HG23 -0.03 -0.01 -0.11 -0.04 0.95 0.75 1xj5A1 CYS 232 H -0.11 0.57 0.42 -0.55 8.50 8.84 1xj5A1 CYS 232 HA -0.19 0.21 1.01 -0.75 4.58 4.85 1xj5A1 CYS 232 HB2 -0.25 0.00 -0.06 -0.04 2.97 2.63 1xj5A1 CYS 232 HB3 -0.22 -0.01 0.18 -0.04 2.97 2.88 1xj5A1 THR 233 H -0.02 0.28 0.25 -0.55 8.28 8.25 1xj5A1 THR 233 HA 0.05 0.20 1.16 -0.75 4.39 5.04 1xj5A1 THR 233 HB 0.01 0.01 0.15 -0.04 4.32 4.46 1xj5A1 THR 233 HG23 0.12 -0.01 -0.18 -0.04 1.22 1.11 1xj5A1 GLN 234 H 0.13 0.26 0.31 -0.55 8.47 8.63 1xj5A1 GLN 234 HA 0.10 0.19 0.59 -0.75 4.36 4.49 1xj5A1 GLN 234 HB2 0.21 -0.01 0.14 -0.04 2.15 2.45 1xj5A1 GLN 234 HB3 0.25 0.02 0.25 -0.04 2.02 2.50 1xj5A1 GLN 234 HG2 0.13 0.19 -0.07 -0.04 2.40 2.61 1xj5A1 GLN 234 HG3 0.17 -0.05 -0.07 -0.04 2.39 2.40 1xj5A1 GLN 234 HE21 -0.14 -0.10 -0.09 -0.04 6.97 6.61 1xj5A1 GLN 234 HE22 -0.03 0.18 -0.09 -0.04 7.69 7.70 1xj5A1 ALA 235 H -0.12 0.62 0.08 -0.55 8.40 8.44 1xj5A1 ALA 235 HA 0.30 0.15 0.78 -0.75 4.34 4.82 1xj5A1 ALA 235 HB3 0.17 0.00 -0.08 -0.04 1.41 1.45 1xj5A1 GLU 236 H 0.11 0.11 -0.05 -0.55 8.60 8.22 1xj5A1 GLU 236 HA 0.11 0.04 0.35 -0.75 4.29 4.03 1xj5A1 GLU 236 HB2 0.20 0.18 -0.22 -0.04 2.09 2.21 1xj5A1 GLU 236 HB3 0.34 -0.14 0.17 -0.04 1.99 2.31 1xj5A1 GLU 236 HG2 0.08 0.01 -0.22 -0.04 2.34 2.18 1xj5A1 GLU 236 HG3 -0.26 0.01 -0.07 -0.04 2.34 1.98 1xj5A1 SER 237 H 0.62 0.11 0.19 -0.55 8.46 8.82 1xj5A1 SER 237 HA 0.28 0.23 0.90 -0.75 4.49 5.15 1xj5A1 SER 237 HB2 0.21 0.40 0.07 -0.04 3.95 4.59 1xj5A1 SER 237 HB3 0.15 -0.01 0.15 -0.04 3.93 4.18 1xj5A1 LEU 238 H 0.22 0.24 0.07 -0.55 8.37 8.36 1xj5A1 LEU 238 HA -0.05 0.12 0.30 -0.75 4.35 3.96 1xj5A1 LEU 238 HB2 -0.33 -0.04 0.02 -0.04 1.64 1.25 1xj5A1 LEU 238 HB3 -0.40 -0.01 -0.02 -0.04 1.64 1.17 1xj5A1 LEU 238 HG -0.03 0.02 0.00 -0.04 1.64 1.59 1xj5A1 LEU 238 HD13 -1.52 0.01 -0.04 -0.04 0.93 -0.67 1xj5A1 LEU 238 HD23 -0.57 0.02 -0.08 -0.04 0.89 0.21 1xj5A1 TRP 239 H 0.35 0.04 -0.26 -0.55 7.97 7.56 1xj5A1 TRP 239 HA 0.01 0.11 0.46 -0.75 4.62 4.44 1xj5A1 TRP 239 HB2 0.07 -0.03 0.02 -0.04 3.23 3.24 1xj5A1 TRP 239 HB3 0.01 0.05 -0.02 -0.04 3.23 3.22 1xj5A1 TRP 239 HD1 0.32 -0.01 -0.03 -0.04 7.22 7.46 1xj5A1 TRP 239 HE1 0.47 0.02 -0.04 -0.04 10.20 10.61 1xj5A1 TRP 239 HE3 -0.10 0.04 0.03 -0.04 7.59 7.52 1xj5A1 TRP 239 HZ2 0.27 -0.00 -0.02 -0.04 7.44 7.65 1xj5A1 TRP 239 HZ3 -0.08 -0.01 0.00 -0.04 7.13 7.00 1xj5A1 TRP 239 HH2 0.14 -0.03 -0.01 -0.04 7.19 7.25 1xj5A1 LEU 240 H 0.04 0.02 -0.27 -0.55 8.37 7.61 1xj5A1 LEU 240 HA -0.05 0.30 1.07 -0.75 4.35 4.91 1xj5A1 LEU 240 HB2 -0.99 -0.07 0.07 -0.04 1.64 0.60 1xj5A1 LEU 240 HB3 -0.37 0.08 0.03 -0.04 1.64 1.34 1xj5A1 LEU 240 HG 0.01 -0.11 -0.13 -0.04 1.64 1.37 1xj5A1 LEU 240 HD13 0.02 0.00 -0.11 -0.04 0.93 0.80 1xj5A1 LEU 240 HD23 0.03 0.04 -0.18 -0.04 0.89 0.73 1xj5A1 HIS 241 H -0.11 0.56 0.09 -0.55 8.41 8.41 1xj5A1 HIS 241 HA 0.05 0.33 0.95 -0.75 4.63 5.20 1xj5A1 HIS 241 HB2 0.06 -0.07 0.11 -0.04 3.26 3.32 1xj5A1 HIS 241 HB3 0.04 0.00 0.01 -0.04 3.20 3.21 1xj5A1 HIS 241 HD2 0.09 0.12 -0.18 -0.04 6.97 6.95 1xj5A1 HIS 241 HE1 0.14 0.04 0.05 -0.04 7.75 7.93 1xj5A1 ASP 243 HA 0.02 0.00 0.33 -0.75 4.63 4.22 1xj5A1 ASP 243 HB2 0.02 0.01 -0.05 -0.04 2.71 2.65 1xj5A1 ASP 243 HB3 0.02 0.03 0.08 -0.04 2.70 2.79 1xj5A1 ILE 244 H 0.07 0.15 -0.47 -0.55 8.25 7.46 1xj5A1 ILE 244 HA 0.04 0.00 0.37 -0.75 4.18 3.83 1xj5A1 ILE 244 HB 0.08 0.10 0.11 -0.04 1.89 2.13 1xj5A1 ILE 244 HG12 -0.03 -0.01 0.01 -0.04 1.49 1.42 1xj5A1 ILE 244 HG13 0.03 -0.01 0.01 -0.04 1.21 1.19 1xj5A1 ILE 244 HG23 -0.03 -0.00 -0.18 -0.04 0.93 0.68 1xj5A1 ILE 244 HD13 -0.12 0.00 -0.03 -0.04 0.88 0.69 1xj5A1 ILE 245 H 0.08 0.67 0.13 -0.55 8.25 8.58 1xj5A1 ILE 245 HA 0.12 0.04 0.33 -0.75 4.18 3.91 1xj5A1 ILE 245 HB -0.06 -0.00 -0.10 -0.04 1.89 1.69 1xj5A1 ILE 245 HG12 0.18 0.19 -0.05 -0.04 1.49 1.77 1xj5A1 ILE 245 HG13 0.13 0.06 0.03 -0.04 1.21 1.39 1xj5A1 ILE 245 HG23 -0.28 0.00 -0.18 -0.04 0.93 0.43 1xj5A1 ILE 245 HD13 -0.02 -0.06 -0.34 -0.04 0.88 0.43 1xj5A1 GLU 246 H 0.01 0.19 -0.42 -0.55 8.60 7.84 1xj5A1 GLU 246 HA -0.01 0.06 0.31 -0.75 4.29 3.89 1xj5A1 GLU 246 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 1xj5A1 GLU 246 HB3 0.02 0.05 0.06 -0.04 1.99 2.08 1xj5A1 GLU 246 HG2 0.00 -0.03 -0.02 -0.04 2.34 2.25 1xj5A1 GLU 246 HG3 -0.02 0.07 -0.02 -0.04 2.34 2.32 1xj5A1 ASP 247 H 0.05 0.44 -0.08 -0.55 8.40 8.27 1xj5A1 ASP 247 HA 0.07 -0.01 0.48 -0.75 4.63 4.41 1xj5A1 ASP 247 HB2 0.08 0.15 0.18 -0.04 2.71 3.08 1xj5A1 ASP 247 HB3 0.09 -0.06 0.03 -0.04 2.70 2.71 1xj5A1 ILE 248 H 0.13 0.56 -0.08 -0.55 8.25 8.31 1xj5A1 ILE 248 HA 0.29 0.03 0.39 -0.75 4.18 4.13 1xj5A1 ILE 248 HB 0.18 0.16 0.15 -0.04 1.89 2.35 1xj5A1 ILE 248 HG12 0.38 -0.04 0.02 -0.04 1.49 1.82 1xj5A1 ILE 248 HG13 0.19 0.37 0.02 -0.04 1.21 1.75 1xj5A1 ILE 248 HG23 0.27 -0.00 -0.08 -0.04 0.93 1.07 1xj5A1 ILE 248 HD13 0.32 -0.03 -0.12 -0.04 0.88 1.01 1xj5A1 VAL 249 H 0.08 0.68 -0.05 -0.55 8.24 8.40 1xj5A1 VAL 249 HA 0.05 0.03 0.33 -0.75 4.13 3.78 1xj5A1 VAL 249 HB 0.02 0.07 0.11 -0.04 2.12 2.28 1xj5A1 VAL 249 HG13 0.03 0.01 -0.10 -0.04 0.97 0.87 1xj5A1 VAL 249 HG23 0.04 0.04 -0.03 -0.04 0.95 0.96 1xj5A1 SER 250 H 0.06 0.48 -0.24 -0.55 8.46 8.22 1xj5A1 SER 250 HA 0.05 0.01 0.39 -0.75 4.49 4.19 1xj5A1 SER 250 HB2 0.07 0.13 0.24 -0.04 3.95 4.36 1xj5A1 SER 250 HB3 0.06 -0.10 0.01 -0.04 3.93 3.86 1xj5A1 ASN 251 H 0.13 0.72 0.02 -0.55 8.53 8.85 1xj5A1 ASN 251 HA 0.15 -0.08 0.38 -0.75 4.76 4.45 1xj5A1 ASN 251 HB2 0.34 0.22 0.15 -0.04 2.88 3.54 1xj5A1 ASN 251 HB3 0.47 -0.11 -0.08 -0.04 2.79 3.02 1xj5A1 ASN 251 HD21 0.16 -0.12 0.04 -0.04 7.03 7.08 1xj5A1 ASN 251 HD22 0.30 0.04 -0.05 -0.04 7.74 7.99 1xj5A1 CYS 252 H 0.05 0.65 -0.24 -0.55 8.50 8.41 1xj5A1 CYS 252 HA 0.12 -0.06 0.41 -0.75 4.58 4.30 1xj5A1 CYS 252 HB2 -0.03 0.15 0.12 -0.04 2.97 3.17 1xj5A1 CYS 252 HB3 -0.03 -0.02 -0.03 -0.04 2.97 2.84 1xj5A1 ARG 253 H 0.07 0.61 -0.09 -0.55 8.46 8.49 1xj5A1 ARG 253 HA 0.09 0.10 0.46 -0.75 4.34 4.24 1xj5A1 ARG 253 HB2 0.05 0.08 0.21 -0.04 1.90 2.20 1xj5A1 ARG 253 HB3 0.05 -0.10 0.05 -0.04 1.80 1.76 1xj5A1 ARG 253 HG2 0.05 -0.03 0.08 -0.04 1.67 1.73 1xj5A1 ARG 253 HG3 0.05 0.08 0.05 -0.04 1.67 1.81 1xj5A1 ARG 253 HD2 0.03 -0.02 -0.11 -0.04 3.22 3.08 1xj5A1 ARG 253 HD3 0.03 -0.09 0.00 -0.04 3.22 3.13 1xj5A1 GLU 254 H 0.07 0.41 -0.30 -0.55 8.60 8.24 1xj5A1 GLU 254 HA 0.03 0.08 0.60 -0.75 4.29 4.24 1xj5A1 GLU 254 HB2 0.06 0.08 0.07 -0.04 2.09 2.26 1xj5A1 GLU 254 HB3 0.03 -0.11 0.05 -0.04 1.99 1.93 1xj5A1 GLU 254 HG2 0.04 -0.04 -0.03 -0.04 2.34 2.27 1xj5A1 GLU 254 HG3 0.05 0.20 -0.03 -0.04 2.34 2.53 1xj5A1 ILE 255 H 0.05 0.30 -0.25 -0.55 8.25 7.79 1xj5A1 ILE 255 HA -0.12 0.11 0.89 -0.75 4.18 4.31 1xj5A1 ILE 255 HB -0.26 0.07 0.03 -0.04 1.89 1.69 1xj5A1 ILE 255 HG12 0.09 0.36 0.02 -0.04 1.49 1.92 1xj5A1 ILE 255 HG13 0.12 -0.12 -0.07 -0.04 1.21 1.09 1xj5A1 ILE 255 HG23 -0.55 -0.05 -0.30 -0.04 0.93 -0.01 1xj5A1 ILE 255 HD13 -0.01 -0.02 -0.16 -0.04 0.88 0.66 1xj5A1 PHE 256 H 0.15 0.73 0.11 -0.55 8.34 8.78 1xj5A1 PHE 256 HA 0.01 0.03 0.99 -0.75 4.62 4.89 1xj5A1 PHE 256 HB2 -0.01 0.11 0.06 -0.04 3.15 3.27 1xj5A1 PHE 256 HB3 0.01 0.18 -0.04 -0.04 3.06 3.18 1xj5A1 PHE 256 HD2 -0.05 0.09 -0.12 -0.04 7.28 7.16 1xj5A1 PHE 256 HE2 -0.14 -0.03 -0.15 -0.04 7.38 7.01 1xj5A1 PHE 256 HZ -0.01 -0.07 -0.07 -0.04 7.32 7.13 1xj5A1 LYS 257 H 0.08 0.01 0.23 -0.55 8.42 8.18 1xj5A1 LYS 257 HA 0.05 0.19 0.59 -0.75 4.32 4.40 1xj5A1 LYS 257 HB2 0.04 -0.19 0.16 -0.04 1.87 1.83 1xj5A1 LYS 257 HB3 0.03 -0.02 0.13 -0.04 1.79 1.88 1xj5A1 LYS 257 HG2 -0.00 0.09 -0.06 -0.04 1.46 1.45 1xj5A1 LYS 257 HG3 0.00 -0.06 0.05 -0.04 1.46 1.42 1xj5A1 LYS 257 HD2 0.02 0.12 -0.02 -0.04 1.69 1.76 1xj5A1 LYS 257 HD3 0.00 0.00 -0.04 -0.04 1.68 1.60 1xj5A1 LYS 257 HE2 0.01 -0.05 0.03 -0.04 2.99 2.93 1xj5A1 LYS 257 HE3 0.01 -0.00 0.06 -0.04 2.99 3.02 1xj5A1 GLY 258 H 0.15 0.13 -0.11 -0.55 8.43 8.06 1xj5A1 GLY 258 HA2 0.03 0.01 0.28 -0.51 4.01 3.81 1xj5A1 GLY 258 HA3 0.06 0.04 -0.05 -0.51 4.01 3.55 1xj5A1 SER 259 H 0.03 0.10 0.15 -0.55 8.46 8.19 1xj5A1 SER 259 HA 0.05 0.21 0.96 -0.75 4.49 4.96 1xj5A1 SER 259 HB2 0.04 0.02 0.04 -0.04 3.95 4.02 1xj5A1 SER 259 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.88 1xj5A1 VAL 260 H 0.07 0.19 0.19 -0.55 8.24 8.14 1xj5A1 VAL 260 HA 0.03 0.36 1.19 -0.75 4.13 4.96 1xj5A1 VAL 260 HB 0.00 0.01 -0.00 -0.04 2.12 2.09 1xj5A1 VAL 260 HG13 0.07 -0.01 -0.26 -0.04 0.97 0.73 1xj5A1 VAL 260 HG23 0.05 -0.02 -0.01 -0.04 0.95 0.94 1xj5A1 ASN 261 H 0.02 0.90 0.36 -0.55 8.53 9.27 1xj5A1 ASN 261 HA 0.13 0.07 0.85 -0.75 4.76 5.06 1xj5A1 ASN 261 HB2 0.11 0.04 0.00 -0.04 2.88 3.00 1xj5A1 ASN 261 HB3 0.24 0.02 -0.03 -0.04 2.79 2.98 1xj5A1 ASN 261 HD21 0.01 -0.11 -0.01 -0.04 7.03 6.88 1xj5A1 ASN 261 HD22 0.05 0.04 0.10 -0.04 7.74 7.89 1xj5A1 TYR 262 H 0.28 0.15 0.20 -0.55 8.29 8.37 1xj5A1 TYR 262 HA 0.07 0.48 1.12 -0.75 4.56 5.47 1xj5A1 TYR 262 HB2 0.02 -0.02 0.00 -0.04 3.06 3.02 1xj5A1 TYR 262 HB3 0.01 -0.05 0.11 -0.04 2.98 3.01 1xj5A1 TYR 262 HD2 -0.04 -0.01 -0.19 -0.04 7.15 6.88 1xj5A1 TYR 262 HE2 -0.04 0.02 -0.06 -0.04 6.85 6.72 1xj5A1 ALA 263 H -0.45 0.51 0.32 -0.55 8.40 8.24 1xj5A1 ALA 263 HA -0.15 0.32 0.81 -0.75 4.34 4.57 1xj5A1 ALA 263 HB3 -0.74 -0.02 -0.16 -0.04 1.41 0.45 1xj5A1 TRP 264 H 0.35 0.74 0.35 -0.55 7.97 8.86 1xj5A1 TRP 264 HA -0.16 0.27 0.96 -0.75 4.62 4.93 1xj5A1 TRP 264 HB2 0.06 -0.06 0.04 -0.04 3.23 3.22 1xj5A1 TRP 264 HB3 0.14 -0.02 -0.17 -0.04 3.23 3.14 1xj5A1 TRP 264 HD1 -0.02 0.41 0.14 -0.04 7.22 7.72 1xj5A1 TRP 264 HE1 0.01 0.40 -0.00 -0.04 10.20 10.57 1xj5A1 TRP 264 HE3 0.15 -0.06 -0.10 -0.04 7.59 7.54 1xj5A1 TRP 264 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.43 1xj5A1 TRP 264 HZ3 0.36 -0.05 -0.07 -0.04 7.13 7.32 1xj5A1 TRP 264 HH2 0.17 -0.05 -0.04 -0.04 7.19 7.23 1xj5A1 THR 265 H 0.04 0.54 0.34 -0.55 8.28 8.65 1xj5A1 THR 265 HA -0.19 0.15 0.83 -0.75 4.39 4.43 1xj5A1 THR 265 HB 0.11 0.05 -0.28 -0.04 4.32 4.16 1xj5A1 THR 265 HG23 0.06 0.04 -0.35 -0.04 1.22 0.93 1xj5A1 SER 266 H 0.03 0.13 0.14 -0.55 8.46 8.21 1xj5A1 SER 266 HA -0.06 0.21 0.73 -0.75 4.49 4.62 1xj5A1 SER 266 HB2 -0.05 0.01 0.09 -0.04 3.95 3.97 1xj5A1 SER 266 HB3 0.15 -0.04 0.17 -0.04 3.93 4.17 1xj5A1 VAL 267 H -0.01 0.81 0.09 -0.55 8.24 8.58 1xj5A1 VAL 267 HA -0.13 0.09 0.59 -0.75 4.13 3.93 1xj5A1 VAL 267 HB 0.06 0.02 -0.08 -0.04 2.12 2.07 1xj5A1 VAL 267 HG13 -0.71 -0.06 -0.15 -0.04 0.97 0.02 1xj5A1 VAL 267 HG23 0.06 0.01 -0.35 -0.04 0.95 0.63 1xj5A1 PRO 268 HA -0.05 0.12 0.45 -0.51 4.44 4.45 1xj5A1 PRO 268 HB2 0.06 -0.06 0.01 -0.04 2.28 2.25 1xj5A1 PRO 268 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1xj5A1 PRO 268 HG2 0.04 0.04 0.04 -0.04 2.03 2.10 1xj5A1 PRO 268 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 1xj5A1 PRO 268 HD2 -0.05 0.04 0.12 -0.04 3.68 3.76 1xj5A1 PRO 268 HD3 -0.02 0.20 -0.08 -0.04 3.65 3.71 1xj5A1 THR 269 H -0.16 0.03 -0.33 -0.55 8.28 7.27 1xj5A1 THR 269 HA -0.14 0.21 0.64 -0.75 4.39 4.36 1xj5A1 THR 269 HB -0.09 0.01 -0.01 -0.04 4.32 4.18 1xj5A1 THR 269 HG23 -0.16 -0.02 -0.11 -0.04 1.22 0.89 1xj5A1 TYR 270 H -0.06 0.39 -0.35 -0.55 8.29 7.72 1xj5A1 TYR 270 HA -0.14 0.17 0.75 -0.75 4.56 4.58 1xj5A1 TYR 270 HB2 -0.07 0.05 -0.11 -0.04 3.06 2.89 1xj5A1 TYR 270 HB3 -0.13 0.09 -0.05 -0.04 2.98 2.85 1xj5A1 TYR 270 HD2 -0.11 0.07 -0.13 -0.04 7.15 6.94 1xj5A1 TYR 270 HE2 -0.38 0.06 -0.11 -0.04 6.85 6.38 1xj5A1 PRO 271 HA -0.70 -0.02 0.39 -0.51 4.44 3.60 1xj5A1 PRO 271 HB2 -0.78 0.06 0.00 -0.04 2.28 1.52 1xj5A1 PRO 271 HB3 -1.89 0.10 0.12 -0.04 2.02 0.30 1xj5A1 PRO 271 HG2 -0.46 -0.01 0.09 -0.04 2.03 1.61 1xj5A1 PRO 271 HG3 -2.04 0.08 0.08 -0.04 2.03 0.11 1xj5A1 PRO 271 HD2 -0.32 0.07 0.20 -0.04 3.68 3.59 1xj5A1 PRO 271 HD3 -0.73 0.14 0.21 -0.04 3.65 3.23 1xj5A1 SER 272 H -0.24 0.14 0.13 -0.55 8.46 7.94 1xj5A1 SER 272 HA -0.10 0.02 0.35 -0.75 4.49 4.00 1xj5A1 SER 272 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 1xj5A1 SER 272 HB3 -0.01 -0.01 -0.22 -0.04 3.93 3.65 1xj5A1 GLY 273 H 0.09 0.62 -0.63 -0.55 8.43 7.96 1xj5A1 GLY 273 HA2 0.05 0.13 0.27 -0.51 4.01 3.95 1xj5A1 GLY 273 HA3 0.03 0.03 0.55 -0.51 4.01 4.10 1xj5A1 VAL 274 H 0.16 0.22 -0.25 -0.55 8.24 7.82 1xj5A1 VAL 274 HA 0.08 0.20 1.00 -0.75 4.13 4.66 1xj5A1 VAL 274 HB 0.33 0.06 -0.01 -0.04 2.12 2.46 1xj5A1 VAL 274 HG13 -0.02 -0.01 -0.29 -0.04 0.97 0.61 1xj5A1 VAL 274 HG23 0.67 -0.03 -0.13 -0.04 0.95 1.42 1xj5A1 ILE 275 H 0.10 0.58 0.31 -0.55 8.25 8.68 1xj5A1 ILE 275 HA 0.07 0.11 0.76 -0.75 4.18 4.36 1xj5A1 ILE 275 HB 0.21 -0.06 -0.16 -0.04 1.89 1.84 1xj5A1 ILE 275 HG12 -0.11 -0.01 -0.01 -0.04 1.49 1.31 1xj5A1 ILE 275 HG13 -0.30 0.14 0.09 -0.04 1.21 1.11 1xj5A1 ILE 275 HG23 -0.12 0.03 -0.20 -0.04 0.93 0.60 1xj5A1 ILE 275 HD13 -0.19 -0.02 0.01 -0.04 0.88 0.64 1xj5A1 GLY 276 H -0.09 0.21 0.11 -0.55 8.43 8.11 1xj5A1 GLY 276 HA2 -0.27 0.29 1.17 -0.51 4.01 4.69 1xj5A1 GLY 276 HA3 -0.12 0.13 0.39 -0.51 4.01 3.90 1xj5A1 PHE 277 H -0.78 0.55 0.34 -0.55 8.34 7.90 1xj5A1 PHE 277 HA -0.14 0.36 0.76 -0.75 4.62 4.85 1xj5A1 PHE 277 HB2 -0.28 -0.03 -0.03 -0.04 3.15 2.76 1xj5A1 PHE 277 HB3 -0.21 0.02 0.07 -0.04 3.06 2.90 1xj5A1 PHE 277 HD2 -0.14 0.03 -0.34 -0.04 7.28 6.78 1xj5A1 PHE 277 HE2 -0.12 -0.07 -0.13 -0.04 7.38 7.01 1xj5A1 PHE 277 HZ -0.27 -0.03 -0.05 -0.04 7.32 6.94 1xj5A1 LEU 279 HA -0.45 0.06 0.47 -0.75 4.35 3.68 1xj5A1 LEU 279 HB2 -0.38 -0.02 0.06 -0.04 1.64 1.27 1xj5A1 LEU 279 HB3 -2.28 -0.01 -0.09 -0.04 1.64 -0.79 1xj5A1 LEU 279 HG -0.28 0.01 -0.21 -0.04 1.64 1.12 1xj5A1 LEU 279 HD13 -0.52 -0.01 -0.16 -0.04 0.93 0.20 1xj5A1 LEU 279 HD23 -0.15 -0.03 -0.36 -0.04 0.89 0.31 1xj5A1 CYS 280 H -0.30 0.47 0.41 -0.55 8.50 8.52 1xj5A1 CYS 280 HA -0.02 0.50 1.21 -0.75 4.58 5.51 1xj5A1 CYS 280 HB2 -1.18 -0.11 0.07 -0.04 2.97 1.71 1xj5A1 CYS 280 HB3 -0.96 0.02 0.03 -0.04 2.97 2.02 1xj5A1 SER 281 H 0.07 0.38 0.27 -0.55 8.46 8.64 1xj5A1 SER 281 HA 0.08 0.49 1.07 -0.75 4.49 5.37 1xj5A1 SER 281 HB2 -0.03 0.21 0.02 -0.04 3.95 4.10 1xj5A1 SER 281 HB3 -0.09 -0.00 -0.04 -0.04 3.93 3.76 1xj5A1 THR 282 H 0.11 0.51 0.16 -0.55 8.28 8.52 1xj5A1 THR 282 HA 0.23 -0.03 0.83 -0.75 4.39 4.66 1xj5A1 THR 282 HB 0.09 -0.01 0.15 -0.04 4.32 4.50 1xj5A1 THR 282 HG23 0.26 0.07 -0.06 -0.04 1.22 1.45 1xj5A1 GLU 283 H 0.06 0.06 0.18 -0.55 8.60 8.35 1xj5A1 GLU 283 HA 0.03 0.08 0.27 -0.75 4.29 3.91 1xj5A1 GLU 283 HB2 0.02 -0.03 0.16 -0.04 2.09 2.20 1xj5A1 GLU 283 HB3 0.02 0.01 0.13 -0.04 1.99 2.10 1xj5A1 GLU 283 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.21 1xj5A1 GLU 283 HG3 0.01 0.05 0.03 -0.04 2.34 2.39 1xj5A1 GLY 284 H 0.01 0.28 0.17 -0.55 8.43 8.34 1xj5A1 GLY 284 HA2 0.00 -0.06 0.22 -0.51 4.01 3.66 1xj5A1 GLY 284 HA3 0.01 0.16 0.45 -0.51 4.01 4.12 1xj5A1 PRO 285 HA -0.02 -0.10 0.46 -0.51 4.44 4.27 1xj5A1 PRO 285 HB2 -0.03 0.15 0.09 -0.04 2.28 2.45 1xj5A1 PRO 285 HB3 -0.02 -0.04 0.12 -0.04 2.02 2.04 1xj5A1 PRO 285 HG2 -0.01 0.10 0.10 -0.04 2.03 2.17 1xj5A1 PRO 285 HG3 -0.01 -0.07 0.09 -0.04 2.03 2.00 1xj5A1 PRO 285 HD2 -0.00 0.31 -0.04 -0.04 3.68 3.90 1xj5A1 PRO 285 HD3 -0.00 0.03 0.09 -0.04 3.65 3.73 1xj5A1 ASP 286 H -0.03 -0.02 0.21 -0.55 8.40 8.00 1xj5A1 ASP 286 HA -0.05 0.07 0.40 -0.75 4.63 4.29 1xj5A1 ASP 286 HB2 -0.04 -0.06 0.09 -0.04 2.71 2.66 1xj5A1 ASP 286 HB3 -0.06 0.01 -0.03 -0.04 2.70 2.57 1xj5A1 VAL 287 H -0.14 0.14 0.15 -0.55 8.24 7.84 1xj5A1 VAL 287 HA -0.20 0.23 0.93 -0.75 4.13 4.33 1xj5A1 VAL 287 HB -0.44 -0.14 0.09 -0.04 2.12 1.59 1xj5A1 VAL 287 HG13 -0.89 0.04 -0.23 -0.04 0.97 -0.14 1xj5A1 VAL 287 HG23 -0.15 0.07 -0.12 -0.04 0.95 0.70 1xj5A1 ASP 288 H -0.17 0.29 0.04 -0.55 8.40 8.01 1xj5A1 ASP 288 HA -0.14 0.09 0.80 -0.75 4.63 4.64 1xj5A1 ASP 288 HB2 -0.04 -0.02 0.01 -0.04 2.71 2.62 1xj5A1 ASP 288 HB3 -0.03 0.15 0.19 -0.04 2.70 2.97 1xj5A1 PHE 289 H -0.19 0.24 -0.01 -0.55 8.34 7.82 1xj5A1 PHE 289 HA -0.00 0.17 0.34 -0.75 4.62 4.38 1xj5A1 PHE 289 HB2 -0.36 -0.03 -0.03 -0.04 3.15 2.69 1xj5A1 PHE 289 HB3 -0.25 0.04 -0.13 -0.04 3.06 2.67 1xj5A1 PHE 289 HD2 0.01 0.04 -0.14 -0.04 7.28 7.14 1xj5A1 PHE 289 HE2 -0.04 0.05 -0.30 -0.04 7.38 7.05 1xj5A1 PHE 289 HZ -0.06 0.06 -0.25 -0.04 7.32 7.03 1xj5A1 LYS 290 H -0.26 0.01 -0.19 -0.55 8.42 7.42 1xj5A1 LYS 290 HA -0.43 0.16 0.38 -0.75 4.32 3.67 1xj5A1 LYS 290 HB2 -0.36 -0.07 0.00 -0.04 1.87 1.41 1xj5A1 LYS 290 HB3 -0.47 -0.01 0.02 -0.04 1.79 1.29 1xj5A1 LYS 290 HG2 -0.29 0.09 0.03 -0.04 1.46 1.25 1xj5A1 LYS 290 HG3 -0.46 -0.04 0.00 -0.04 1.46 0.92 1xj5A1 LYS 290 HD2 -0.08 -0.04 0.01 -0.04 1.69 1.54 1xj5A1 LYS 290 HD3 -0.07 -0.04 0.00 -0.04 1.68 1.54 1xj5A1 LYS 290 HE2 -0.06 0.04 0.04 -0.04 2.99 2.96 1xj5A1 LYS 290 HE3 -0.00 -0.04 0.03 -0.04 2.99 2.93 1xj5A1 HIS 291 H -0.10 0.15 -0.55 -0.55 8.41 7.37 1xj5A1 HIS 291 HA -0.09 0.19 0.90 -0.75 4.63 4.88 1xj5A1 HIS 291 HB2 -0.06 -0.02 0.06 -0.04 3.26 3.20 1xj5A1 HIS 291 HB3 -0.05 0.02 -0.03 -0.04 3.20 3.09 1xj5A1 HIS 291 HD2 -0.01 -0.00 -0.06 -0.04 6.97 6.85 1xj5A1 HIS 291 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.59 1xj5A1 PRO 292 HA -0.11 0.12 0.25 -0.51 4.44 4.20 1xj5A1 PRO 292 HB2 0.02 -0.06 -0.14 -0.04 2.28 2.06 1xj5A1 PRO 292 HB3 -0.65 0.05 -0.04 -0.04 2.02 1.34 1xj5A1 PRO 292 HG2 -0.06 -0.01 0.03 -0.04 2.03 1.94 1xj5A1 PRO 292 HG3 -0.12 -0.08 0.07 -0.04 2.03 1.86 1xj5A1 PRO 292 HD2 -0.10 0.03 0.16 -0.04 3.68 3.73 1xj5A1 PRO 292 HD3 -0.58 0.19 -0.02 -0.04 3.65 3.20 1xj5A1 LEU 293 H 0.03 0.49 0.34 -0.55 8.37 8.69 1xj5A1 LEU 293 HA 0.01 0.06 0.63 -0.75 4.35 4.29 1xj5A1 LEU 293 HB2 -0.00 0.07 0.02 -0.04 1.64 1.69 1xj5A1 LEU 293 HB3 0.02 0.05 -0.10 -0.04 1.64 1.57 1xj5A1 LEU 293 HG -0.00 -0.06 0.00 -0.04 1.64 1.54 1xj5A1 LEU 293 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.77 1xj5A1 LEU 293 HD23 0.02 -0.01 -0.37 -0.04 0.89 0.49 1xj5A1 ASN 294 H 0.07 0.53 0.02 -0.55 8.53 8.61 1xj5A1 ASN 294 HA 0.05 0.15 0.74 -0.75 4.76 4.94 1xj5A1 ASN 294 HB2 0.04 0.01 -0.09 -0.04 2.88 2.80 1xj5A1 ASN 294 HB3 0.07 0.09 0.11 -0.04 2.79 3.03 1xj5A1 ASN 294 HD21 0.07 -0.07 -0.02 -0.04 7.03 6.96 1xj5A1 ASN 294 HD22 0.11 0.09 0.06 -0.04 7.74 7.96 1xj5A1 PRO 295 HA 0.24 0.11 0.53 -0.51 4.44 4.81 1xj5A1 PRO 295 HB2 0.21 -0.09 -0.15 -0.04 2.28 2.21 1xj5A1 PRO 295 HB3 0.20 0.09 -0.04 -0.04 2.02 2.23 1xj5A1 PRO 295 HG2 0.06 -0.07 0.02 -0.04 2.03 2.00 1xj5A1 PRO 295 HG3 0.05 0.05 -0.03 -0.04 2.03 2.05 1xj5A1 PRO 295 HD2 0.05 0.13 -0.03 -0.04 3.68 3.79 1xj5A1 PRO 295 HD3 0.05 0.26 -0.44 -0.04 3.65 3.47 1xj5A1 ILE 296 H 0.02 0.17 0.07 -0.55 8.25 7.96 1xj5A1 ILE 296 HA -0.05 0.04 0.49 -0.75 4.18 3.91 1xj5A1 ILE 296 HB -0.29 -0.01 0.05 -0.04 1.89 1.60 1xj5A1 ILE 296 HG12 -0.26 0.06 -0.09 -0.04 1.49 1.16 1xj5A1 ILE 296 HG13 -0.36 0.01 0.04 -0.04 1.21 0.86 1xj5A1 ILE 296 HG23 -0.16 -0.01 -0.21 -0.04 0.93 0.50 1xj5A1 ILE 296 HD13 -0.80 0.02 -0.12 -0.04 0.88 -0.06 1xj5A1 ASP 297 H -0.00 0.06 0.18 -0.55 8.40 8.09 1xj5A1 ASP 297 HA 0.03 0.19 0.72 -0.75 4.63 4.81 1xj5A1 ASP 297 HB2 0.00 0.02 0.05 -0.04 2.71 2.75 1xj5A1 ASP 297 HB3 0.02 0.12 0.06 -0.04 2.70 2.85 1xj5A1 GLU 298 H -0.02 -0.19 0.09 -0.55 8.60 7.94 1xj5A1 GLU 298 HA -0.02 0.16 0.29 -0.75 4.29 3.97 1xj5A1 GLU 298 HB2 -0.01 0.33 -0.07 -0.04 2.09 2.31 1xj5A1 GLU 298 HB3 -0.01 -0.10 -0.03 -0.04 1.99 1.81 1xj5A1 GLU 298 HG2 -0.01 0.01 0.08 -0.04 2.34 2.38 1xj5A1 GLU 298 HG3 -0.01 0.01 -0.02 -0.04 2.34 2.29 1xj5A1 SER 299 H -0.01 0.20 0.13 -0.55 8.46 8.24 1xj5A1 SER 299 HA -0.01 0.11 0.45 -0.75 4.49 4.28 1xj5A1 SER 299 HB2 -0.01 0.03 0.14 -0.04 3.95 4.06 1xj5A1 SER 299 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 1xj5A1 SER 300 H -0.02 -0.28 -0.35 -0.55 8.46 7.26 1xj5A1 SER 300 HA -0.03 0.11 0.37 -0.75 4.49 4.19 1xj5A1 SER 300 HB2 -0.07 -0.03 -0.03 -0.04 3.95 3.77 1xj5A1 SER 300 HB3 -0.07 0.17 0.00 -0.04 3.93 3.99 1xj5A1 SER 301 H -0.04 0.28 -0.43 -0.55 8.46 7.72 1xj5A1 SER 301 HA -0.03 0.22 0.76 -0.75 4.49 4.67 1xj5A1 SER 301 HB2 -0.07 -0.00 0.01 -0.04 3.95 3.85 1xj5A1 SER 301 HB3 -0.04 -0.06 0.19 -0.04 3.93 3.98 1xj5A1 LYS 302 H -0.02 0.33 -0.16 -0.55 8.42 8.01 1xj5A1 LYS 302 HA -0.01 0.04 0.30 -0.75 4.32 3.89 1xj5A1 LYS 302 HB2 -0.01 0.02 0.17 -0.04 1.87 2.01 1xj5A1 LYS 302 HB3 -0.01 -0.01 0.06 -0.04 1.79 1.80 1xj5A1 LYS 302 HG2 -0.01 0.03 -0.19 -0.04 1.46 1.25 1xj5A1 LYS 302 HG3 -0.01 -0.04 0.02 -0.04 1.46 1.38 1xj5A1 LYS 302 HD2 -0.01 0.02 -0.03 -0.04 1.69 1.63 1xj5A1 LYS 302 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.59 1xj5A1 LYS 302 HE2 -0.01 0.06 0.06 -0.04 2.99 3.06 1xj5A1 LYS 302 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 1xj5A1 SER 303 H -0.01 0.06 -0.47 -0.55 8.46 7.49 1xj5A1 SER 303 HA -0.01 0.10 0.59 -0.75 4.49 4.42 1xj5A1 SER 303 HB2 -0.01 0.06 -0.03 -0.04 3.95 3.93 1xj5A1 SER 303 HB3 -0.00 0.01 0.08 -0.04 3.93 3.97 1xj5A1 ASN 304 H -0.02 0.96 0.00 -0.55 8.53 8.93 1xj5A1 ASN 304 HA -0.01 0.08 0.66 -0.75 4.76 4.74 1xj5A1 ASN 304 HB2 -0.03 0.10 0.12 -0.04 2.88 3.03 1xj5A1 ASN 304 HB3 -0.01 -0.04 0.03 -0.04 2.79 2.73 1xj5A1 ASN 304 HD21 -0.01 0.03 -0.10 -0.04 7.03 6.91 1xj5A1 ASN 304 HD22 -0.01 -0.01 -0.01 -0.04 7.74 7.68 1xj5A1 GLY 305 H -0.01 0.16 -0.29 -0.55 8.43 7.74 1xj5A1 GLY 305 HA2 -0.00 -0.01 0.27 -0.51 4.01 3.75 1xj5A1 GLY 305 HA3 0.00 0.15 0.70 -0.51 4.01 4.35 1xj5A1 PRO 306 HA -0.00 0.05 0.56 -0.51 4.44 4.54 1xj5A1 PRO 306 HB2 0.01 0.14 0.02 -0.04 2.28 2.41 1xj5A1 PRO 306 HB3 -0.00 -0.05 0.07 -0.04 2.02 2.01 1xj5A1 PRO 306 HG2 0.01 0.04 -0.07 -0.04 2.03 1.96 1xj5A1 PRO 306 HG3 0.00 -0.00 0.03 -0.04 2.03 2.01 1xj5A1 PRO 306 HD2 0.00 0.09 0.16 -0.04 3.68 3.90 1xj5A1 PRO 306 HD3 -0.00 0.09 0.14 -0.04 3.65 3.84 1xj5A1 LEU 307 H 0.01 0.14 0.11 -0.55 8.37 8.09 1xj5A1 LEU 307 HA 0.05 0.05 0.52 -0.75 4.35 4.23 1xj5A1 LEU 307 HB2 0.07 0.15 0.10 -0.04 1.64 1.92 1xj5A1 LEU 307 HB3 0.13 -0.19 0.05 -0.04 1.64 1.59 1xj5A1 LEU 307 HG -0.02 0.04 -0.09 -0.04 1.64 1.52 1xj5A1 LEU 307 HD13 -0.04 0.00 -0.13 -0.04 0.93 0.71 1xj5A1 LEU 307 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 1xj5A1 LYS 308 H 0.09 0.08 0.15 -0.55 8.42 8.18 1xj5A1 LYS 308 HA 0.05 0.22 0.70 -0.75 4.32 4.54 1xj5A1 LYS 308 HB2 0.10 -0.10 0.04 -0.04 1.87 1.87 1xj5A1 LYS 308 HB3 0.07 0.01 0.09 -0.04 1.79 1.92 1xj5A1 LYS 308 HG2 0.03 0.00 -0.01 -0.04 1.46 1.44 1xj5A1 LYS 308 HG3 0.04 0.14 -0.12 -0.04 1.46 1.48 1xj5A1 LYS 308 HD2 0.03 0.07 0.00 -0.04 1.69 1.76 1xj5A1 LYS 308 HD3 0.05 -0.11 0.01 -0.04 1.68 1.59 1xj5A1 LYS 308 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1xj5A1 LYS 308 HE3 0.02 0.03 -0.00 -0.04 2.99 2.99 1xj5A1 PHE 309 H 0.22 -0.08 -0.09 -0.55 8.34 7.83 1xj5A1 PHE 309 HA 0.01 0.24 0.93 -0.75 4.62 5.05 1xj5A1 PHE 309 HB2 0.03 -0.07 -0.33 -0.04 3.15 2.74 1xj5A1 PHE 309 HB3 0.07 -0.01 -0.05 -0.04 3.06 3.03 1xj5A1 PHE 309 HD2 0.02 -0.01 -0.16 -0.04 7.28 7.09 1xj5A1 PHE 309 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.31 1xj5A1 PHE 309 HZ -0.06 -0.11 0.08 -0.04 7.32 7.19 1xj5A1 TYR 310 H 0.40 -0.03 0.09 -0.55 8.29 8.20 1xj5A1 TYR 310 HA 0.14 0.08 0.41 -0.75 4.56 4.43 1xj5A1 TYR 310 HB2 0.20 0.02 0.10 -0.04 3.06 3.34 1xj5A1 TYR 310 HB3 0.11 -0.05 0.09 -0.04 2.98 3.09 1xj5A1 TYR 310 HD2 0.02 0.05 -0.26 -0.04 7.15 6.92 1xj5A1 TYR 310 HE2 -0.00 0.01 -0.20 -0.04 6.85 6.61 1xj5A1 ASN 311 H -0.91 0.31 0.23 -0.55 8.53 7.61 1xj5A1 ASN 311 HA -0.16 0.22 0.36 -0.75 4.76 4.43 1xj5A1 ASN 311 HB2 -0.10 -0.06 0.18 -0.04 2.88 2.86 1xj5A1 ASN 311 HB3 -0.10 0.32 -0.02 -0.04 2.79 2.95 1xj5A1 ASN 311 HD21 -0.17 -0.03 -0.03 -0.04 7.03 6.76 1xj5A1 ASN 311 HD22 -0.15 0.19 -0.13 -0.04 7.74 7.61 1xj5A1 ALA 312 H -0.09 0.21 0.10 -0.55 8.40 8.07 1xj5A1 ALA 312 HA -0.05 0.15 0.41 -0.75 4.34 4.10 1xj5A1 ALA 312 HB3 -0.01 0.04 0.07 -0.04 1.41 1.47 1xj5A1 GLU 313 H -0.08 0.07 -0.14 -0.55 8.60 7.90 1xj5A1 GLU 313 HA -0.01 0.15 0.49 -0.75 4.29 4.16 1xj5A1 GLU 313 HB2 -0.07 -0.03 0.08 -0.04 2.09 2.02 1xj5A1 GLU 313 HB3 -0.04 0.05 -0.00 -0.04 1.99 1.97 1xj5A1 GLU 313 HG2 -0.01 0.05 0.02 -0.04 2.34 2.36 1xj5A1 GLU 313 HG3 -0.04 -0.05 0.04 -0.04 2.34 2.25 1xj5A1 ILE 314 H -0.15 0.06 -0.17 -0.55 8.25 7.44 1xj5A1 ILE 314 HA -0.07 0.04 0.35 -0.75 4.18 3.74 1xj5A1 ILE 314 HB -0.22 -0.02 0.10 -0.04 1.89 1.70 1xj5A1 ILE 314 HG12 -0.34 0.06 -0.02 -0.04 1.49 1.15 1xj5A1 ILE 314 HG13 -0.03 0.03 0.03 -0.04 1.21 1.20 1xj5A1 ILE 314 HG23 -0.21 0.08 -0.07 -0.04 0.93 0.69 1xj5A1 ILE 314 HD13 -0.19 -0.01 0.02 -0.04 0.88 0.66 1xj5A1 HIS 315 H -0.09 0.30 -0.42 -0.55 8.41 7.66 1xj5A1 HIS 315 HA 0.04 0.01 0.32 -0.75 4.63 4.24 1xj5A1 HIS 315 HB2 -0.20 -0.06 0.05 -0.04 3.26 3.00 1xj5A1 HIS 315 HB3 0.01 0.19 0.16 -0.04 3.20 3.52 1xj5A1 HIS 315 HD2 0.42 0.02 -0.34 -0.04 6.97 7.02 1xj5A1 HIS 315 HE1 0.26 0.03 -0.14 -0.04 7.75 7.86 1xj5A1 SER 316 H 0.13 0.31 -0.04 -0.55 8.46 8.31 1xj5A1 SER 316 HA 0.29 0.22 0.56 -0.75 4.49 4.81 1xj5A1 SER 316 HB2 0.06 -0.05 0.19 -0.04 3.95 4.11 1xj5A1 SER 316 HB3 0.05 -0.08 0.06 -0.04 3.93 3.92 1xj5A1 ALA 317 H 0.07 0.48 -0.09 -0.55 8.40 8.31 1xj5A1 ALA 317 HA 0.10 -0.02 0.42 -0.75 4.34 4.09 1xj5A1 ALA 317 HB3 0.02 -0.01 0.10 -0.04 1.41 1.47 1xj5A1 ALA 318 H 0.03 0.56 -0.22 -0.55 8.40 8.23 1xj5A1 ALA 318 HA -0.02 0.08 0.41 -0.75 4.34 4.06 1xj5A1 ALA 318 HB3 -0.23 0.03 0.07 -0.04 1.41 1.24 1xj5A1 PHE 319 H 0.21 0.39 -0.62 -0.55 8.34 7.76 1xj5A1 PHE 319 HA 0.17 0.20 0.82 -0.75 4.62 5.05 1xj5A1 PHE 319 HB2 0.07 0.11 0.10 -0.04 3.15 3.39 1xj5A1 PHE 319 HB3 0.08 -0.08 0.18 -0.04 3.06 3.19 1xj5A1 PHE 319 HD2 0.11 0.13 -0.03 -0.04 7.28 7.45 1xj5A1 PHE 319 HE2 0.11 0.08 -0.26 -0.04 7.38 7.27 1xj5A1 PHE 319 HZ -0.05 -0.01 -0.22 -0.04 7.32 7.00 1xj5A1 CYS 320 H 0.25 0.77 -0.12 -0.55 8.50 8.86 1xj5A1 CYS 320 HA 0.13 0.05 0.78 -0.75 4.58 4.79 1xj5A1 CYS 320 HB2 0.20 0.06 0.24 -0.04 2.97 3.43 1xj5A1 CYS 320 HB3 0.13 -0.10 0.03 -0.04 2.97 2.99 1xj5A1 LEU 321 H -0.00 0.20 0.10 -0.55 8.37 8.13 1xj5A1 LEU 321 HA -0.43 0.17 0.62 -0.75 4.35 3.95 1xj5A1 LEU 321 HB2 -0.24 -0.03 -0.02 -0.04 1.64 1.31 1xj5A1 LEU 321 HB3 -0.55 -0.08 -0.02 -0.04 1.64 0.95 1xj5A1 LEU 321 HG -0.01 0.15 -0.11 -0.04 1.64 1.63 1xj5A1 LEU 321 HD13 -0.12 0.01 -0.10 -0.04 0.93 0.67 1xj5A1 LEU 321 HD23 -0.27 0.02 -0.26 -0.04 0.89 0.34 1xj5A1 PRO 322 HA -0.17 0.11 0.50 -0.51 4.44 4.37 1xj5A1 PRO 322 HB2 -0.63 -0.10 0.04 -0.04 2.28 1.55 1xj5A1 PRO 322 HB3 -0.19 0.10 0.10 -0.04 2.02 1.98 1xj5A1 PRO 322 HG2 -1.58 -0.11 0.02 -0.04 2.03 0.33 1xj5A1 PRO 322 HG3 -1.10 0.07 0.02 -0.04 2.03 0.99 1xj5A1 PRO 322 HD2 -1.28 0.13 0.17 -0.04 3.68 2.65 1xj5A1 PRO 322 HD3 -0.87 0.23 0.13 -0.04 3.65 3.11 1xj5A1 SER 323 H -0.14 0.16 0.16 -0.55 8.46 8.09 1xj5A1 SER 323 HA -0.14 0.14 0.37 -0.75 4.49 4.10 1xj5A1 SER 323 HB2 -0.02 -0.05 0.13 -0.04 3.95 3.97 1xj5A1 SER 323 HB3 -0.03 0.04 0.03 -0.04 3.93 3.92 1xj5A1 PHE 324 H -0.10 0.09 -0.11 -0.55 8.34 7.67 1xj5A1 PHE 324 HA -0.11 0.06 0.33 -0.75 4.62 4.15 1xj5A1 PHE 324 HB2 -0.14 0.06 0.06 -0.04 3.15 3.09 1xj5A1 PHE 324 HB3 -0.14 -0.04 0.09 -0.04 3.06 2.93 1xj5A1 PHE 324 HD2 -0.28 -0.01 -0.27 -0.04 7.28 6.69 1xj5A1 PHE 324 HE2 -0.87 0.10 -0.10 -0.04 7.38 6.47 1xj5A1 PHE 324 HZ -1.36 -0.06 -0.25 -0.04 7.32 5.60 1xj5A1 ALA 325 H -1.01 0.16 -0.48 -0.55 8.40 6.52 1xj5A1 ALA 325 HA -0.20 0.13 0.67 -0.75 4.34 4.19 1xj5A1 ALA 325 HB3 -0.73 0.03 -0.03 -0.04 1.41 0.63 1xj5A1 LYS 326 H -0.37 0.58 -0.03 -0.55 8.42 8.05 1xj5A1 LYS 326 HA -0.17 0.11 0.26 -0.75 4.32 3.76 1xj5A1 LYS 326 HB2 -0.19 0.14 -0.18 -0.04 1.87 1.59 1xj5A1 LYS 326 HB3 -0.12 -0.07 0.03 -0.04 1.79 1.59 1xj5A1 LYS 326 HG2 -0.06 0.01 -0.10 -0.04 1.46 1.27 1xj5A1 LYS 326 HG3 -0.07 0.04 0.01 -0.04 1.46 1.39 1xj5A1 LYS 326 HD2 -0.06 0.02 -0.07 -0.04 1.69 1.54 1xj5A1 LYS 326 HD3 -0.04 -0.08 -0.06 -0.04 1.68 1.46 1xj5A1 LYS 326 HE2 -0.01 0.05 0.02 -0.04 2.99 3.01 1xj5A1 LYS 326 HE3 -0.01 -0.07 -0.01 -0.04 2.99 2.86 1xj5A1 LYS 327 H -0.11 0.38 -0.23 -0.55 8.42 7.92 1xj5A1 LYS 327 HA -0.05 0.04 0.41 -0.75 4.32 3.97 1xj5A1 LYS 327 HB2 -0.03 -0.02 -0.02 -0.04 1.87 1.76 1xj5A1 LYS 327 HB3 -0.03 -0.05 0.06 -0.04 1.79 1.73 1xj5A1 LYS 327 HG2 -0.05 0.22 0.01 -0.04 1.46 1.60 1xj5A1 LYS 327 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 1xj5A1 LYS 327 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 1xj5A1 LYS 327 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.58 1xj5A1 LYS 327 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1xj5A1 LYS 327 HE3 -0.02 0.04 -0.13 -0.04 2.99 2.84 1xj5A1 VAL 328 H -0.07 0.18 -0.18 -0.55 8.24 7.62 1xj5A1 VAL 328 HA -0.03 -0.01 0.35 -0.75 4.13 3.69 1xj5A1 VAL 328 HB -0.08 0.08 0.11 -0.04 2.12 2.20 1xj5A1 VAL 328 HG13 -0.04 -0.01 -0.08 -0.04 0.97 0.80 1xj5A1 VAL 328 HG23 -0.02 -0.00 0.09 -0.04 0.95 0.98 1xj5A1 ILE 329 H -0.12 0.63 -0.20 -0.55 8.25 8.01 1xj5A1 ILE 329 HA -0.07 0.01 0.51 -0.75 4.18 3.88 1xj5A1 ILE 329 HB -0.15 0.11 -0.03 -0.04 1.89 1.79 1xj5A1 ILE 329 HG12 -0.20 -0.05 -0.10 -0.04 1.49 1.11 1xj5A1 ILE 329 HG13 -0.23 -0.02 -0.06 -0.04 1.21 0.87 1xj5A1 ILE 329 HG23 -0.05 -0.01 0.01 -0.04 0.93 0.85 1xj5A1 ILE 329 HD13 -0.54 -0.03 -0.10 -0.04 0.88 0.17 1xj5A1 GLU 330 H -0.05 0.25 -0.65 -0.55 8.60 7.61 1xj5A1 GLU 330 HA -0.02 0.04 0.19 -0.75 4.29 3.75 1xj5A1 GLU 330 HB2 -0.01 0.32 -0.14 -0.04 2.09 2.22 1xj5A1 GLU 330 HB3 -0.00 -0.06 0.18 -0.04 1.99 2.06 1xj5A1 GLU 330 HG2 0.00 -0.05 -0.01 -0.04 2.34 2.25 1xj5A1 GLU 330 HG3 -0.01 -0.08 0.03 -0.04 2.34 2.24