============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 48 rings ring int. center anis. iso. TYR 4 0.840 11.024 116.085 -0.782 -99.200 -91.000 TYR 12 0.840 13.740 93.480 6.482 -99.200 -91.000 TYR 19 0.840 28.272 108.371 14.744 -99.200 -91.000 HIS 31 0.900 21.563 120.315 -1.306 -99.200 -91.000 PHE 34 1.000 21.046 114.153 3.846 -99.200 -91.000 TYR 36 0.840 12.968 120.585 7.889 -99.200 -91.000 TRP 45 1.040 31.367 124.157 18.924 -99.200 -91.000 TRP6 45 1.020 30.555 124.061 21.163 -99.200 -91.000 TRP 54 1.040 26.543 110.538 22.926 -99.200 -91.000 TRP6 54 1.020 25.028 109.898 24.629 -99.200 -91.000 HIS 56 0.900 32.229 116.090 27.085 -99.200 -91.000 TYR 60 0.840 35.486 102.415 34.917 -99.200 -91.000 HIS 79 0.900 2.364 102.549 26.660 -99.200 -91.000 PHE 85 1.000 16.050 100.902 20.876 -99.200 -91.000 HIS 93 0.900 8.783 110.309 10.644 -99.200 -91.000 HIS 97 0.900 9.968 105.091 1.884 -99.200 -91.000 PHE 111 1.000 13.022 97.234 18.635 -99.200 -91.000 TYR 120 0.840 1.604 120.533 15.156 -99.200 -91.000 PHE 125 1.000 -4.363 107.841 14.145 -99.200 -91.000 TRP 138 1.040 3.570 107.684 24.759 -99.200 -91.000 TRP6 138 1.020 5.649 107.798 25.880 -99.200 -91.000 PHE 139 1.000 -1.505 111.952 17.895 -99.200 -91.000 TYR 142 0.840 6.027 122.474 17.862 -99.200 -91.000 PHE 185 1.000 12.962 121.917 2.906 -99.200 -91.000 TYR 187 0.840 7.165 119.622 5.710 -99.200 -91.000 PHE 189 1.000 5.726 116.043 1.473 -99.200 -91.000 TYR 197 0.840 -9.336 118.922 14.976 -99.200 -91.000 TYR 211 0.840 9.714 125.864 14.102 -99.200 -91.000 HIS 229 0.900 -9.568 119.398 26.957 -99.200 -91.000 PHE 235 1.000 6.808 111.290 29.011 -99.200 -91.000 HIS 241 0.900 18.548 126.024 34.754 -99.200 -91.000 TRP 257 1.040 11.752 113.747 25.013 -99.200 -91.000 TRP6 257 1.020 10.086 112.262 24.234 -99.200 -91.000 HIS 261 0.900 12.987 120.834 18.137 -99.200 -91.000 TYR 267 0.840 25.888 128.194 17.198 -99.200 -91.000 PHE 273 1.000 26.078 111.567 28.433 -99.200 -91.000 PHE 291 1.000 20.235 112.426 26.311 -99.200 -91.000 HIS 300 0.900 26.580 107.417 21.374 -99.200 -91.000 PHE 320 1.000 20.492 110.787 8.536 -99.200 -91.000 TRP 327 1.040 7.788 97.951 6.113 -99.200 -91.000 TRP6 327 1.020 8.299 96.210 7.638 -99.200 -91.000 TYR 331 0.840 12.557 95.102 12.541 -99.200 -91.000 TYR 336 0.840 23.926 99.831 14.950 -99.200 -91.000 PHE 337 1.000 20.358 103.400 17.673 -99.200 -91.000 PHE 362 1.000 38.705 106.922 33.031 -99.200 -91.000 TYR 366 0.840 43.625 114.392 29.923 -99.200 -91.000 TYR 368 0.840 35.938 113.262 19.021 -99.200 -91.000 TYR 370 0.840 41.674 109.770 26.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j6xA1 ASP 5 HA -0.01 -0.04 0.16 -0.75 4.63 3.98 2j6xA1 ASP 5 HB2 -0.01 -0.02 0.11 -0.04 2.71 2.76 2j6xA1 ASP 5 HB3 -0.00 -0.02 0.04 -0.04 2.70 2.68 2j6xA1 ILE 6 H -0.05 0.16 0.09 -0.55 8.25 7.90 2j6xA1 ILE 6 HA -0.02 0.11 0.66 -0.75 4.18 4.17 2j6xA1 ILE 6 HB -0.13 -0.04 0.08 -0.04 1.89 1.76 2j6xA1 ILE 6 HG12 -0.08 0.01 -0.04 -0.04 1.49 1.33 2j6xA1 ILE 6 HG13 -0.07 0.03 -0.10 -0.04 1.21 1.03 2j6xA1 ILE 6 HG23 -0.05 0.04 -0.11 -0.04 0.93 0.77 2j6xA1 ILE 6 HD13 -0.17 0.02 -0.09 -0.04 0.88 0.60 2j6xA1 GLU 7 H 0.01 0.16 0.18 -0.55 8.60 8.40 2j6xA1 GLU 7 HA 0.04 0.08 0.67 -0.75 4.29 4.32 2j6xA1 GLU 7 HB2 0.01 -0.02 -0.00 -0.04 2.09 2.03 2j6xA1 GLU 7 HB3 0.01 0.03 0.08 -0.04 1.99 2.07 2j6xA1 GLU 7 HG2 0.01 -0.04 0.22 -0.04 2.34 2.49 2j6xA1 GLU 7 HG3 0.01 -0.01 0.07 -0.04 2.34 2.37 2j6xA1 TYR 8 H 0.12 0.25 0.15 -0.55 8.29 8.27 2j6xA1 TYR 8 HA 0.01 0.11 0.58 -0.75 4.56 4.50 2j6xA1 TYR 8 HB2 -0.19 0.06 -0.07 -0.04 3.06 2.82 2j6xA1 TYR 8 HB3 0.03 -0.01 0.12 -0.04 2.98 3.07 2j6xA1 TYR 8 HD2 0.15 0.03 -0.03 -0.04 7.15 7.26 2j6xA1 TYR 8 HE2 0.17 -0.02 0.04 -0.04 6.85 7.00 2j6xA1 ASN 9 H -0.34 0.16 -0.01 -0.55 8.53 7.79 2j6xA1 ASN 9 HA -0.04 0.17 0.95 -0.75 4.76 5.09 2j6xA1 ASN 9 HB2 -0.12 -0.03 0.16 -0.04 2.88 2.85 2j6xA1 ASN 9 HB3 -0.07 0.07 0.07 -0.04 2.79 2.83 2j6xA1 ASN 9 HD21 -0.01 0.01 -0.09 -0.04 7.03 6.89 2j6xA1 ASN 9 HD22 -0.05 -0.01 -0.08 -0.04 7.74 7.56 2j6xA1 ALA 10 H 0.06 0.14 -0.04 -0.55 8.40 8.01 2j6xA1 ALA 10 HA -0.01 0.19 0.57 -0.75 4.34 4.33 2j6xA1 ALA 10 HB3 0.23 -0.01 -0.19 -0.04 1.41 1.40 2j6xA1 PRO 11 HA -0.04 0.04 0.67 -0.51 4.44 4.59 2j6xA1 PRO 11 HB2 0.07 0.00 0.11 -0.04 2.28 2.43 2j6xA1 PRO 11 HB3 0.02 0.04 0.20 -0.04 2.02 2.24 2j6xA1 PRO 11 HG2 0.17 0.15 0.35 -0.04 2.03 2.65 2j6xA1 PRO 11 HG3 0.09 -0.02 0.09 -0.04 2.03 2.15 2j6xA1 PRO 11 HD2 0.12 0.10 0.07 -0.04 3.68 3.93 2j6xA1 PRO 11 HD3 0.05 0.28 0.27 -0.04 3.65 4.21 2j6xA1 SER 12 H -0.07 0.07 0.24 -0.55 8.46 8.16 2j6xA1 SER 12 HA -0.59 0.02 0.92 -0.75 4.49 4.08 2j6xA1 SER 12 HB2 -0.06 -0.03 0.10 -0.04 3.95 3.91 2j6xA1 SER 12 HB3 -0.11 0.06 -0.01 -0.04 3.93 3.83 2j6xA1 GLU 13 H 0.03 0.02 0.11 -0.55 8.60 8.22 2j6xA1 GLU 13 HA 0.05 0.01 0.36 -0.75 4.29 3.95 2j6xA1 GLU 13 HB2 0.06 0.09 0.02 -0.04 2.09 2.21 2j6xA1 GLU 13 HB3 0.02 0.07 -0.10 -0.04 1.99 1.94 2j6xA1 GLU 13 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34 2j6xA1 GLU 13 HG3 0.01 -0.03 0.10 -0.04 2.34 2.38 2j6xA1 ILE 14 H 0.03 0.16 0.20 -0.55 8.25 8.08 2j6xA1 ILE 14 HA -0.11 0.27 0.66 -0.75 4.18 4.25 2j6xA1 ILE 14 HB 0.00 0.01 0.17 -0.04 1.89 2.03 2j6xA1 ILE 14 HG12 0.06 -0.17 0.05 -0.04 1.49 1.40 2j6xA1 ILE 14 HG13 0.18 0.19 -0.20 -0.04 1.21 1.34 2j6xA1 ILE 14 HG23 -0.31 -0.05 -0.00 -0.04 0.93 0.52 2j6xA1 ILE 14 HD13 0.25 -0.01 0.03 -0.04 0.88 1.12 2j6xA1 LYS 15 H -0.32 0.69 0.28 -0.55 8.42 8.52 2j6xA1 LYS 15 HA -0.31 -0.02 0.43 -0.75 4.32 3.68 2j6xA1 LYS 15 HB2 -0.07 0.03 0.08 -0.04 1.87 1.88 2j6xA1 LYS 15 HB3 -0.08 0.14 -0.00 -0.04 1.79 1.81 2j6xA1 LYS 15 HG2 -0.06 -0.07 -0.26 -0.04 1.46 1.04 2j6xA1 LYS 15 HG3 -0.08 0.01 -0.28 -0.04 1.46 1.07 2j6xA1 LYS 15 HD2 -0.02 0.03 -0.06 -0.04 1.69 1.60 2j6xA1 LYS 15 HD3 -0.02 -0.06 -0.06 -0.04 1.68 1.50 2j6xA1 LYS 15 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 2j6xA1 LYS 15 HE3 -0.02 0.15 0.00 -0.04 2.99 3.09 2j6xA1 TYR 16 H -0.16 0.10 0.09 -0.55 8.29 7.77 2j6xA1 TYR 16 HA -0.12 0.12 0.38 -0.75 4.56 4.19 2j6xA1 TYR 16 HB2 -0.07 -0.01 0.05 -0.04 3.06 2.98 2j6xA1 TYR 16 HB3 -0.04 0.06 0.02 -0.04 2.98 2.98 2j6xA1 TYR 16 HD2 -0.08 0.04 0.04 -0.04 7.15 7.10 2j6xA1 TYR 16 HE2 -0.27 0.02 -0.02 -0.04 6.85 6.54 2j6xA1 ILE 17 H 0.10 0.17 0.15 -0.55 8.25 8.12 2j6xA1 ILE 17 HA 0.02 0.18 0.72 -0.75 4.18 4.35 2j6xA1 ILE 17 HB -0.01 0.03 -0.02 -0.04 1.89 1.86 2j6xA1 ILE 17 HG12 0.02 -0.05 0.07 -0.04 1.49 1.48 2j6xA1 ILE 17 HG13 0.00 -0.05 -0.29 -0.04 1.21 0.84 2j6xA1 ILE 17 HG23 -0.02 0.03 -0.31 -0.04 0.93 0.59 2j6xA1 ILE 17 HD13 -0.00 0.02 -0.06 -0.04 0.88 0.79 2j6xA1 ASP 18 H 0.00 0.17 0.07 -0.55 8.40 8.09 2j6xA1 ASP 18 HA 0.01 0.14 0.72 -0.75 4.63 4.74 2j6xA1 ASP 18 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.73 2j6xA1 ASP 18 HB3 -0.01 0.02 -0.05 -0.04 2.70 2.62 2j6xA1 VAL 19 H 0.00 0.28 0.01 -0.55 8.24 7.98 2j6xA1 VAL 19 HA -0.14 0.15 0.83 -0.75 4.13 4.21 2j6xA1 VAL 19 HB -0.10 0.05 0.05 -0.04 2.12 2.09 2j6xA1 VAL 19 HG13 -0.79 0.00 -0.31 -0.04 0.97 -0.16 2j6xA1 VAL 19 HG23 -0.07 0.03 -0.34 -0.04 0.95 0.52 2j6xA1 VAL 20 H -0.10 0.18 -0.05 -0.55 8.24 7.73 2j6xA1 VAL 20 HA 0.00 0.16 0.70 -0.75 4.13 4.23 2j6xA1 VAL 20 HB -0.05 -0.06 0.11 -0.04 2.12 2.08 2j6xA1 VAL 20 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.85 2j6xA1 VAL 20 HG23 -0.02 0.02 -0.03 -0.04 0.95 0.88 2j6xA1 ASN 21 H -0.18 0.22 0.13 -0.55 8.53 8.16 2j6xA1 ASN 21 HA -0.48 0.19 0.37 -0.75 4.76 4.08 2j6xA1 ASN 21 HB2 0.05 -0.06 0.16 -0.04 2.88 2.99 2j6xA1 ASN 21 HB3 0.00 0.22 -0.01 -0.04 2.79 2.97 2j6xA1 ASN 21 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.97 2j6xA1 ASN 21 HD22 -0.01 0.12 -0.16 -0.04 7.74 7.65 2j6xA1 THR 22 H -0.37 0.29 0.17 -0.55 8.28 7.82 2j6xA1 THR 22 HA -0.26 0.16 0.57 -0.75 4.39 4.11 2j6xA1 THR 22 HB -0.12 -0.04 0.13 -0.04 4.32 4.25 2j6xA1 THR 22 HG23 -0.48 0.02 0.01 -0.04 1.22 0.72 2j6xA1 TYR 23 H 0.06 0.10 -0.10 -0.55 8.29 7.80 2j6xA1 TYR 23 HA 0.01 0.11 0.40 -0.75 4.56 4.32 2j6xA1 TYR 23 HB2 -0.04 -0.02 0.06 -0.04 3.06 3.03 2j6xA1 TYR 23 HB3 -0.01 0.07 0.00 -0.04 2.98 3.01 2j6xA1 TYR 23 HD2 -0.00 -0.02 0.03 -0.04 7.15 7.12 2j6xA1 TYR 23 HE2 0.04 0.01 -0.02 -0.04 6.85 6.84 2j6xA1 ASP 24 H 0.03 0.11 -0.23 -0.55 8.40 7.76 2j6xA1 ASP 24 HA -0.02 0.08 0.40 -0.75 4.63 4.33 2j6xA1 ASP 24 HB2 -0.06 0.07 0.06 -0.04 2.71 2.75 2j6xA1 ASP 24 HB3 -0.05 0.06 0.00 -0.04 2.70 2.67 2j6xA1 LEU 25 H -0.08 0.21 -0.49 -0.55 8.37 7.46 2j6xA1 LEU 25 HA -0.08 0.07 0.41 -0.75 4.35 3.99 2j6xA1 LEU 25 HB2 0.04 0.13 0.03 -0.04 1.64 1.79 2j6xA1 LEU 25 HB3 0.04 -0.01 -0.04 -0.04 1.64 1.59 2j6xA1 LEU 25 HG -0.12 -0.01 0.15 -0.04 1.64 1.61 2j6xA1 LEU 25 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.86 2j6xA1 LEU 25 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.72 2j6xA1 GLU 26 H -0.23 0.39 -0.30 -0.55 8.60 7.91 2j6xA1 GLU 26 HA -1.53 0.06 0.49 -0.75 4.29 2.56 2j6xA1 GLU 26 HB2 -0.38 -0.02 0.10 -0.04 2.09 1.75 2j6xA1 GLU 26 HB3 -0.15 0.09 0.16 -0.04 1.99 2.06 2j6xA1 GLU 26 HG2 0.03 0.01 -0.24 -0.04 2.34 2.10 2j6xA1 GLU 26 HG3 -0.21 -0.01 -0.01 -0.04 2.34 2.07 2j6xA1 GLU 27 H -0.12 0.19 -0.04 -0.55 8.60 8.08 2j6xA1 GLU 27 HA -0.13 0.06 0.45 -0.75 4.29 3.91 2j6xA1 GLU 27 HB2 -0.05 -0.02 0.10 -0.04 2.09 2.08 2j6xA1 GLU 27 HB3 -0.07 0.07 0.10 -0.04 1.99 2.05 2j6xA1 GLU 27 HG2 -0.07 0.03 -0.15 -0.04 2.34 2.11 2j6xA1 GLU 27 HG3 -0.07 -0.00 0.04 -0.04 2.34 2.27 2j6xA1 GLU 28 H -0.13 0.33 -0.23 -0.55 8.60 8.03 2j6xA1 GLU 28 HA -0.09 0.07 0.49 -0.75 4.29 4.00 2j6xA1 GLU 28 HB2 -0.08 -0.01 0.12 -0.04 2.09 2.08 2j6xA1 GLU 28 HB3 -0.05 0.03 -0.02 -0.04 1.99 1.90 2j6xA1 GLU 28 HG2 -0.06 -0.00 0.02 -0.04 2.34 2.26 2j6xA1 GLU 28 HG3 -0.06 0.05 0.02 -0.04 2.34 2.31 2j6xA1 ALA 29 H -0.15 0.52 -0.14 -0.55 8.40 8.08 2j6xA1 ALA 29 HA -0.00 0.08 0.50 -0.75 4.34 4.16 2j6xA1 ALA 29 HB3 0.20 0.02 0.17 -0.04 1.41 1.76 2j6xA1 SER 30 H -0.45 0.37 -0.27 -0.55 8.46 7.56 2j6xA1 SER 30 HA -1.63 0.02 0.48 -0.75 4.49 2.61 2j6xA1 SER 30 HB2 -0.79 -0.07 0.07 -0.04 3.95 3.12 2j6xA1 SER 30 HB3 -0.94 0.03 0.10 -0.04 3.93 3.09 2j6xA1 LYS 31 H -0.22 0.30 -0.38 -0.55 8.42 7.56 2j6xA1 LYS 31 HA -0.12 0.06 0.52 -0.75 4.32 4.03 2j6xA1 LYS 31 HB2 -0.08 0.14 0.06 -0.04 1.87 1.95 2j6xA1 LYS 31 HB3 -0.07 -0.06 0.12 -0.04 1.79 1.74 2j6xA1 LYS 31 HG2 -0.11 -0.06 -0.01 -0.04 1.46 1.23 2j6xA1 LYS 31 HG3 -0.12 0.24 0.11 -0.04 1.46 1.65 2j6xA1 LYS 31 HD2 -0.06 -0.02 0.03 -0.04 1.69 1.60 2j6xA1 LYS 31 HD3 -0.06 -0.06 0.00 -0.04 1.68 1.52 2j6xA1 LYS 31 HE2 -0.07 0.05 -0.04 -0.04 2.99 2.88 2j6xA1 LYS 31 HE3 -0.05 0.00 0.02 -0.04 2.99 2.92 2j6xA1 VAL 32 H -0.10 0.23 -0.35 -0.55 8.24 7.46 2j6xA1 VAL 32 HA -0.03 0.15 0.91 -0.75 4.13 4.40 2j6xA1 VAL 32 HB 0.01 -0.05 0.12 -0.04 2.12 2.16 2j6xA1 VAL 32 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 2j6xA1 VAL 32 HG23 0.03 0.02 -0.06 -0.04 0.95 0.89 2j6xA1 VAL 33 H -0.05 0.27 0.08 -0.55 8.24 7.99 2j6xA1 VAL 33 HA 0.06 0.21 0.90 -0.75 4.13 4.56 2j6xA1 VAL 33 HB 0.25 -0.06 0.11 -0.04 2.12 2.38 2j6xA1 VAL 33 HG13 0.30 0.04 -0.03 -0.04 0.97 1.24 2j6xA1 VAL 33 HG23 0.23 0.04 0.09 -0.04 0.95 1.28 2j6xA1 PRO 34 HA 0.01 0.09 0.47 -0.51 4.44 4.50 2j6xA1 PRO 34 HB2 0.02 -0.18 0.02 -0.04 2.28 2.10 2j6xA1 PRO 34 HB3 -0.09 0.02 0.11 -0.04 2.02 2.02 2j6xA1 PRO 34 HG2 -1.16 -0.09 -0.08 -0.04 2.03 0.65 2j6xA1 PRO 34 HG3 -0.30 0.14 0.08 -0.04 2.03 1.91 2j6xA1 PRO 34 HD2 -0.05 0.11 0.21 -0.04 3.68 3.91 2j6xA1 PRO 34 HD3 -0.11 0.42 0.27 -0.04 3.65 4.19 2j6xA1 HIS 35 H 0.18 0.16 0.19 -0.55 8.41 8.39 2j6xA1 HIS 35 HA 0.11 0.18 0.24 -0.75 4.63 4.41 2j6xA1 HIS 35 HB2 0.04 0.09 0.16 -0.04 3.26 3.51 2j6xA1 HIS 35 HB3 0.07 -0.04 0.18 -0.04 3.20 3.37 2j6xA1 HIS 35 HD2 0.09 -0.00 -0.17 -0.04 6.97 6.84 2j6xA1 HIS 35 HE1 0.06 -0.00 -0.03 -0.04 7.75 7.74 2j6xA1 GLY 36 H 0.25 0.14 -0.04 -0.55 8.43 8.23 2j6xA1 GLY 36 HA2 0.04 0.08 0.30 -0.51 4.01 3.93 2j6xA1 GLY 36 HA3 0.27 0.12 0.25 -0.51 4.01 4.14 2j6xA1 GLY 37 H 0.22 0.15 -0.27 -0.55 8.43 7.99 2j6xA1 GLY 37 HA2 -0.53 0.02 0.44 -0.51 4.01 3.43 2j6xA1 GLY 37 HA3 0.25 0.11 0.24 -0.51 4.01 4.10 2j6xA1 PHE 38 H 0.20 0.62 -0.20 -0.55 8.34 8.41 2j6xA1 PHE 38 HA 0.09 0.02 0.36 -0.75 4.62 4.34 2j6xA1 PHE 38 HB2 0.06 0.08 -0.02 -0.04 3.15 3.23 2j6xA1 PHE 38 HB3 -0.04 0.11 0.05 -0.04 3.06 3.14 2j6xA1 PHE 38 HD2 0.04 0.03 -0.15 -0.04 7.28 7.15 2j6xA1 PHE 38 HE2 -0.05 -0.03 -0.08 -0.04 7.38 7.18 2j6xA1 PHE 38 HZ -0.19 -0.02 -0.06 -0.04 7.32 7.00 2j6xA1 ASN 39 H -0.06 0.60 -0.15 -0.55 8.53 8.38 2j6xA1 ASN 39 HA -0.23 0.00 0.50 -0.75 4.76 4.27 2j6xA1 ASN 39 HB2 -0.21 0.13 0.06 -0.04 2.88 2.82 2j6xA1 ASN 39 HB3 -0.10 -0.11 0.01 -0.04 2.79 2.55 2j6xA1 ASN 39 HD21 -0.23 -0.03 0.00 -0.04 7.03 6.73 2j6xA1 ASN 39 HD22 -0.62 0.60 0.13 -0.04 7.74 7.81 2j6xA1 TYR 40 H -0.22 0.44 -0.31 -0.55 8.29 7.64 2j6xA1 TYR 40 HA -0.17 -0.02 0.53 -0.75 4.56 4.15 2j6xA1 TYR 40 HB2 -0.92 0.05 0.09 -0.04 3.06 2.24 2j6xA1 TYR 40 HB3 -0.43 0.17 0.12 -0.04 2.98 2.81 2j6xA1 TYR 40 HD2 0.10 0.04 -0.14 -0.04 7.15 7.11 2j6xA1 TYR 40 HE2 0.16 -0.05 -0.06 -0.04 6.85 6.85 2j6xA1 ILE 41 H -0.08 0.41 -0.31 -0.55 8.25 7.72 2j6xA1 ILE 41 HA -0.12 0.01 0.48 -0.75 4.18 3.79 2j6xA1 ILE 41 HB -0.16 0.21 0.14 -0.04 1.89 2.03 2j6xA1 ILE 41 HG12 0.06 -0.14 -0.04 -0.04 1.49 1.33 2j6xA1 ILE 41 HG13 0.18 0.08 -0.01 -0.04 1.21 1.42 2j6xA1 ILE 41 HG23 -0.27 -0.04 -0.18 -0.04 0.93 0.40 2j6xA1 ILE 41 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.79 2j6xA1 ALA 42 H -0.37 0.41 -0.02 -0.55 8.40 7.88 2j6xA1 ALA 42 HA -0.07 0.03 0.52 -0.75 4.34 4.07 2j6xA1 ALA 42 HB3 -0.38 -0.02 0.03 -0.04 1.41 0.99 2j6xA1 GLY 43 H -0.16 0.34 -0.25 -0.55 8.43 7.81 2j6xA1 GLY 43 HA2 -0.04 -0.01 0.43 -0.51 4.01 3.88 2j6xA1 GLY 43 HA3 -0.08 0.01 0.32 -0.51 4.01 3.75 2j6xA1 ALA 44 H -0.02 0.13 0.15 -0.55 8.40 8.11 2j6xA1 ALA 44 HA -0.04 0.18 0.56 -0.75 4.34 4.28 2j6xA1 ALA 44 HB3 0.02 0.06 -0.02 -0.04 1.41 1.43 2j6xA1 SER 45 H 0.04 0.52 0.23 -0.55 8.46 8.70 2j6xA1 SER 45 HA -0.05 0.16 0.32 -0.75 4.49 4.17 2j6xA1 SER 45 HB2 0.16 -0.07 0.02 -0.04 3.95 4.02 2j6xA1 SER 45 HB3 0.04 -0.10 0.07 -0.04 3.93 3.90 2j6xA1 GLY 46 H -0.16 0.78 0.46 -0.55 8.43 8.96 2j6xA1 GLY 46 HA2 -0.32 0.11 0.45 -0.51 4.01 3.73 2j6xA1 GLY 46 HA3 -1.02 -0.08 0.47 -0.51 4.01 2.87 2j6xA1 ASP 47 H -0.51 0.10 0.25 -0.55 8.40 7.69 2j6xA1 ASP 47 HA 0.01 0.14 0.54 -0.75 4.63 4.56 2j6xA1 ASP 47 HB2 0.24 -0.04 0.23 -0.04 2.71 3.11 2j6xA1 ASP 47 HB3 0.39 -0.19 -0.11 -0.04 2.70 2.75 2j6xA1 GLU 48 H 0.10 0.51 -0.17 -0.55 8.60 8.50 2j6xA1 GLU 48 HA 0.16 0.03 0.30 -0.75 4.29 4.03 2j6xA1 GLU 48 HB2 0.07 0.25 0.25 -0.04 2.09 2.62 2j6xA1 GLU 48 HB3 0.06 -0.07 0.18 -0.04 1.99 2.12 2j6xA1 GLU 48 HG2 0.03 -0.07 -0.25 -0.04 2.34 2.01 2j6xA1 GLU 48 HG3 0.02 0.13 -0.48 -0.04 2.34 1.97 2j6xA1 TRP 49 H 0.62 0.07 -0.09 -0.55 7.97 8.02 2j6xA1 TRP 49 HA 0.07 0.18 0.44 -0.75 4.62 4.55 2j6xA1 TRP 49 HB2 0.15 0.07 0.07 -0.04 3.23 3.48 2j6xA1 TRP 49 HB3 0.06 -0.08 0.09 -0.04 3.23 3.26 2j6xA1 TRP 49 HD1 0.04 0.04 0.02 -0.04 7.22 7.28 2j6xA1 TRP 49 HE1 0.02 0.05 -0.00 -0.04 10.20 10.22 2j6xA1 TRP 49 HE3 -0.17 -0.11 -0.26 -0.04 7.59 7.01 2j6xA1 TRP 49 HZ2 0.01 0.05 -0.02 -0.04 7.44 7.43 2j6xA1 TRP 49 HZ3 -0.08 0.17 -0.13 -0.04 7.13 7.05 2j6xA1 TRP 49 HH2 -0.02 0.04 -0.05 -0.04 7.19 7.12 2j6xA1 THR 50 H 0.34 0.06 -0.05 -0.55 8.28 8.09 2j6xA1 THR 50 HA -0.12 0.18 0.65 -0.75 4.39 4.35 2j6xA1 THR 50 HB 0.16 -0.03 0.13 -0.04 4.32 4.53 2j6xA1 THR 50 HG23 0.04 0.05 -0.16 -0.04 1.22 1.11 2j6xA1 LYS 51 H 0.07 0.09 -0.25 -0.55 8.42 7.77 2j6xA1 LYS 51 HA -0.00 0.05 0.54 -0.75 4.32 4.15 2j6xA1 LYS 51 HB2 0.03 0.03 0.09 -0.04 1.87 1.97 2j6xA1 LYS 51 HB3 0.03 0.16 0.09 -0.04 1.79 2.03 2j6xA1 LYS 51 HG2 0.02 -0.02 -0.23 -0.04 1.46 1.20 2j6xA1 LYS 51 HG3 0.02 -0.09 -0.00 -0.04 1.46 1.35 2j6xA1 LYS 51 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 2j6xA1 LYS 51 HD3 0.01 0.04 -0.09 -0.04 1.68 1.60 2j6xA1 LYS 51 HE2 0.02 0.37 0.07 -0.04 2.99 3.41 2j6xA1 LYS 51 HE3 0.03 -0.07 0.00 -0.04 2.99 2.91 2j6xA1 ARG 52 H -0.10 0.43 -0.17 -0.55 8.46 8.07 2j6xA1 ARG 52 HA -0.11 0.07 0.57 -0.75 4.34 4.11 2j6xA1 ARG 52 HB2 -0.14 0.12 0.15 -0.04 1.90 1.99 2j6xA1 ARG 52 HB3 -0.43 0.13 0.09 -0.04 1.80 1.55 2j6xA1 ARG 52 HG2 -0.30 -0.05 -0.04 -0.04 1.67 1.24 2j6xA1 ARG 52 HG3 -0.16 -0.01 0.07 -0.04 1.67 1.53 2j6xA1 ARG 52 HD2 -0.15 0.01 -0.00 -0.04 3.22 3.04 2j6xA1 ARG 52 HD3 -0.08 0.03 0.01 -0.04 3.22 3.14 2j6xA1 ALA 53 H -0.48 0.38 -0.21 -0.55 8.40 7.54 2j6xA1 ALA 53 HA -0.45 0.05 0.52 -0.75 4.34 3.70 2j6xA1 ALA 53 HB3 -0.64 0.03 0.14 -0.04 1.41 0.90 2j6xA1 ASN 54 H -0.14 0.44 -0.34 -0.55 8.53 7.95 2j6xA1 ASN 54 HA -0.12 -0.17 0.57 -0.75 4.76 4.28 2j6xA1 ASN 54 HB2 -0.01 0.25 0.13 -0.04 2.88 3.22 2j6xA1 ASN 54 HB3 0.04 0.03 -0.04 -0.04 2.79 2.78 2j6xA1 ASN 54 HD21 0.01 -0.17 -0.10 -0.04 7.03 6.73 2j6xA1 ASN 54 HD22 0.02 0.01 -0.20 -0.04 7.74 7.52 2j6xA1 ASP 55 H -0.05 0.31 -0.28 -0.55 8.40 7.83 2j6xA1 ASP 55 HA 0.28 0.11 0.62 -0.75 4.63 4.89 2j6xA1 ASP 55 HB2 0.12 0.02 0.14 -0.04 2.71 2.94 2j6xA1 ASP 55 HB3 -0.00 0.11 0.14 -0.04 2.70 2.90 2j6xA1 ARG 56 H -0.17 0.58 0.02 -0.55 8.46 8.33 2j6xA1 ARG 56 HA 0.01 0.09 0.45 -0.75 4.34 4.14 2j6xA1 ARG 56 HB2 -0.25 0.04 0.09 -0.04 1.90 1.74 2j6xA1 ARG 56 HB3 -0.09 -0.06 0.07 -0.04 1.80 1.69 2j6xA1 ARG 56 HG2 -0.75 0.00 0.00 -0.04 1.67 0.88 2j6xA1 ARG 56 HG3 -0.34 0.08 0.06 -0.04 1.67 1.43 2j6xA1 ARG 56 HD2 -0.34 -0.01 -0.06 -0.04 3.22 2.77 2j6xA1 ARG 56 HD3 -0.37 -0.06 0.00 -0.04 3.22 2.76 2j6xA1 ALA 57 H -0.31 0.37 -0.37 -0.55 8.40 7.55 2j6xA1 ALA 57 HA -1.05 0.06 0.45 -0.75 4.34 3.04 2j6xA1 ALA 57 HB3 -0.28 0.03 0.05 -0.04 1.41 1.16 2j6xA1 TRP 58 H -0.25 0.31 -0.47 -0.55 7.97 7.02 2j6xA1 TRP 58 HA -0.36 0.08 0.34 -0.75 4.62 3.94 2j6xA1 TRP 58 HB2 -0.20 0.10 0.06 -0.04 3.23 3.15 2j6xA1 TRP 58 HB3 -0.22 -0.03 0.03 -0.04 3.23 2.97 2j6xA1 TRP 58 HD1 -0.37 0.22 0.23 -0.04 7.22 7.26 2j6xA1 TRP 58 HE1 -0.19 0.10 -0.12 -0.04 10.20 9.95 2j6xA1 TRP 58 HE3 -0.95 0.11 0.00 -0.04 7.59 6.71 2j6xA1 TRP 58 HZ2 0.24 -0.16 -0.32 -0.04 7.44 7.16 2j6xA1 TRP 58 HZ3 -0.94 0.05 -0.07 -0.04 7.13 6.13 2j6xA1 TRP 58 HH2 -0.22 0.02 -0.12 -0.04 7.19 6.83 2j6xA1 LYS 59 H 0.10 0.33 -0.37 -0.55 8.42 7.92 2j6xA1 LYS 59 HA 0.19 0.14 0.51 -0.75 4.32 4.40 2j6xA1 LYS 59 HB2 0.26 0.04 -0.05 -0.04 1.87 2.07 2j6xA1 LYS 59 HB3 0.17 0.03 0.02 -0.04 1.79 1.98 2j6xA1 LYS 59 HG2 0.26 -0.07 -0.01 -0.04 1.46 1.60 2j6xA1 LYS 59 HG3 0.37 -0.03 0.01 -0.04 1.46 1.77 2j6xA1 LYS 59 HD2 0.02 0.05 -0.02 -0.04 1.69 1.70 2j6xA1 LYS 59 HD3 0.14 0.01 -0.13 -0.04 1.68 1.66 2j6xA1 LYS 59 HE2 0.17 0.00 -0.02 -0.04 2.99 3.10 2j6xA1 LYS 59 HE3 0.01 0.00 -0.03 -0.04 2.99 2.93 2j6xA1 HIS 60 H 0.13 0.40 -0.45 -0.55 8.41 7.95 2j6xA1 HIS 60 HA 0.14 0.10 0.59 -0.75 4.63 4.70 2j6xA1 HIS 60 HB2 0.14 0.19 0.10 -0.04 3.26 3.65 2j6xA1 HIS 60 HB3 0.06 -0.04 0.05 -0.04 3.20 3.23 2j6xA1 HIS 60 HD2 0.13 -0.03 -0.16 -0.04 6.97 6.86 2j6xA1 HIS 60 HE1 -0.01 -0.08 0.00 -0.04 7.75 7.62 2j6xA1 LYS 61 H 0.32 0.28 -0.28 -0.55 8.42 8.18 2j6xA1 LYS 61 HA 0.20 0.26 0.84 -0.75 4.32 4.86 2j6xA1 LYS 61 HB2 0.49 -0.04 0.05 -0.04 1.87 2.33 2j6xA1 LYS 61 HB3 0.26 0.03 -0.10 -0.04 1.79 1.94 2j6xA1 LYS 61 HG2 0.20 -0.11 -0.37 -0.04 1.46 1.13 2j6xA1 LYS 61 HG3 0.12 0.01 -0.12 -0.04 1.46 1.43 2j6xA1 LYS 61 HD2 0.08 0.03 -0.12 -0.04 1.69 1.64 2j6xA1 LYS 61 HD3 0.10 0.10 -0.08 -0.04 1.68 1.75 2j6xA1 LYS 61 HE2 0.02 0.00 -0.10 -0.04 2.99 2.87 2j6xA1 LYS 61 HE3 -0.05 -0.02 -0.08 -0.04 2.99 2.80 2j6xA1 LEU 62 H 0.20 0.70 0.23 -0.55 8.37 8.95 2j6xA1 LEU 62 HA 0.12 0.13 0.79 -0.75 4.35 4.63 2j6xA1 LEU 62 HB2 0.10 -0.03 -0.01 -0.04 1.64 1.66 2j6xA1 LEU 62 HB3 -0.01 0.00 0.03 -0.04 1.64 1.63 2j6xA1 LEU 62 HG 0.27 0.04 -0.28 -0.04 1.64 1.63 2j6xA1 LEU 62 HD13 0.21 -0.01 -0.09 -0.04 0.93 1.00 2j6xA1 LEU 62 HD23 0.14 0.07 -0.21 -0.04 0.89 0.86 2j6xA1 LEU 63 H 0.02 0.06 0.16 -0.55 8.37 8.07 2j6xA1 LEU 63 HA 0.07 0.17 0.55 -0.75 4.35 4.39 2j6xA1 LEU 63 HB2 0.01 -0.09 0.06 -0.04 1.64 1.58 2j6xA1 LEU 63 HB3 0.05 0.13 -0.05 -0.04 1.64 1.72 2j6xA1 LEU 63 HG 0.06 -0.02 0.02 -0.04 1.64 1.65 2j6xA1 LEU 63 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 2j6xA1 LEU 63 HD23 0.08 0.03 -0.08 -0.04 0.89 0.88 2j6xA1 TYR 64 H 0.21 0.27 0.21 -0.55 8.29 8.43 2j6xA1 TYR 64 HA 0.01 0.14 0.88 -0.75 4.56 4.84 2j6xA1 TYR 64 HB2 0.06 0.02 0.15 -0.04 3.06 3.25 2j6xA1 TYR 64 HB3 0.04 0.16 -0.04 -0.04 2.98 3.09 2j6xA1 TYR 64 HD2 0.07 0.14 -0.08 -0.04 7.15 7.25 2j6xA1 TYR 64 HE2 0.16 -0.02 -0.23 -0.04 6.85 6.72 2j6xA1 PRO 65 HA 0.05 0.22 0.70 -0.51 4.44 4.90 2j6xA1 PRO 65 HB2 0.03 -0.02 -0.05 -0.04 2.28 2.20 2j6xA1 PRO 65 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 2j6xA1 PRO 65 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 2j6xA1 PRO 65 HG3 0.00 -0.00 0.05 -0.04 2.03 2.04 2j6xA1 PRO 65 HD2 0.12 0.06 0.25 -0.04 3.68 4.06 2j6xA1 PRO 65 HD3 0.01 0.20 0.13 -0.04 3.65 3.95 2j6xA1 ARG 66 H 0.03 0.76 0.37 -0.55 8.46 9.07 2j6xA1 ARG 66 HA 0.02 0.10 0.86 -0.75 4.34 4.57 2j6xA1 ARG 66 HB2 0.02 0.01 -0.35 -0.04 1.90 1.54 2j6xA1 ARG 66 HB3 0.01 -0.04 -0.07 -0.04 1.80 1.66 2j6xA1 ARG 66 HG2 0.07 0.07 -0.37 -0.04 1.67 1.39 2j6xA1 ARG 66 HG3 0.03 0.07 -0.03 -0.04 1.67 1.69 2j6xA1 ARG 66 HD2 0.01 0.22 0.06 -0.04 3.22 3.48 2j6xA1 ARG 66 HD3 -0.03 -0.06 -0.07 -0.04 3.22 3.01 2j6xA1 LEU 67 H 0.01 0.22 0.13 -0.55 8.37 8.18 2j6xA1 LEU 67 HA 0.01 0.13 0.69 -0.75 4.35 4.42 2j6xA1 LEU 67 HB2 0.00 0.03 0.00 -0.04 1.64 1.64 2j6xA1 LEU 67 HB3 0.00 -0.04 0.02 -0.04 1.64 1.58 2j6xA1 LEU 67 HG 0.01 0.05 -0.10 -0.04 1.64 1.56 2j6xA1 LEU 67 HD13 0.00 -0.00 -0.03 -0.04 0.93 0.86 2j6xA1 LEU 67 HD23 0.01 0.02 -0.21 -0.04 0.89 0.66 2j6xA1 ALA 68 H 0.00 0.13 0.17 -0.55 8.40 8.15 2j6xA1 ALA 68 HA 0.00 -0.04 0.37 -0.75 4.34 3.93 2j6xA1 ALA 68 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 2j6xA1 GLN 69 H 0.00 0.09 -0.16 -0.55 8.47 7.85 2j6xA1 GLN 69 HA 0.00 0.23 0.53 -0.75 4.36 4.37 2j6xA1 GLN 69 HB2 0.01 -0.06 -0.08 -0.04 2.15 1.97 2j6xA1 GLN 69 HB3 0.01 0.11 0.08 -0.04 2.02 2.17 2j6xA1 GLN 69 HG2 0.01 -0.13 -0.63 -0.04 2.40 1.61 2j6xA1 GLN 69 HG3 0.01 0.07 -0.27 -0.04 2.39 2.15 2j6xA1 GLN 69 HE21 -0.00 -0.04 -0.06 -0.04 6.97 6.83 2j6xA1 GLN 69 HE22 0.00 0.40 -0.19 -0.04 7.69 7.86 2j6xA1 ASP 70 H 0.00 -0.02 -0.30 -0.55 8.40 7.53 2j6xA1 ASP 70 HA 0.00 -0.02 0.23 -0.75 4.63 4.08 2j6xA1 ASP 70 HB2 0.00 0.01 -0.31 -0.04 2.71 2.37 2j6xA1 ASP 70 HB3 0.00 0.12 0.16 -0.04 2.70 2.95 2j6xA1 VAL 71 H 0.00 0.01 -0.17 -0.55 8.24 7.53 2j6xA1 VAL 71 HA 0.00 0.18 0.75 -0.75 4.13 4.31 2j6xA1 VAL 71 HB 0.00 0.10 -0.32 -0.04 2.12 1.86 2j6xA1 VAL 71 HG13 0.00 -0.05 -0.07 -0.04 0.97 0.81 2j6xA1 VAL 71 HG23 0.00 -0.00 -0.38 -0.04 0.95 0.53 2j6xA1 GLU 72 H 0.00 0.38 0.09 -0.55 8.60 8.53 2j6xA1 GLU 72 HA -0.00 0.04 0.46 -0.75 4.29 4.03 2j6xA1 GLU 72 HB2 -0.00 0.07 -0.07 -0.04 2.09 2.05 2j6xA1 GLU 72 HB3 -0.00 0.01 -0.07 -0.04 1.99 1.89 2j6xA1 GLU 72 HG2 -0.00 0.04 -0.21 -0.04 2.34 2.13 2j6xA1 GLU 72 HG3 -0.00 -0.06 0.05 -0.04 2.34 2.29 2j6xA1 ALA 73 H -0.00 0.08 0.10 -0.55 8.40 8.03 2j6xA1 ALA 73 HA -0.00 0.02 0.38 -0.75 4.34 3.99 2j6xA1 ALA 73 HB3 -0.00 0.02 0.06 -0.04 1.41 1.45 2j6xA1 PRO 74 HA 0.00 0.24 0.51 -0.51 4.44 4.68 2j6xA1 PRO 74 HB2 0.00 -0.09 -0.02 -0.04 2.28 2.13 2j6xA1 PRO 74 HB3 0.00 0.24 0.01 -0.04 2.02 2.23 2j6xA1 PRO 74 HG2 -0.00 0.15 0.11 -0.04 2.03 2.25 2j6xA1 PRO 74 HG3 -0.00 0.06 -0.11 -0.04 2.03 1.93 2j6xA1 PRO 74 HD2 -0.00 0.06 0.15 -0.04 3.68 3.84 2j6xA1 PRO 74 HD3 -0.00 -0.06 0.06 -0.04 3.65 3.61 2j6xA1 ASP 75 H -0.00 0.70 0.41 -0.55 8.40 8.96 2j6xA1 ASP 75 HA -0.01 0.09 0.95 -0.75 4.63 4.91 2j6xA1 ASP 75 HB2 -0.01 0.09 0.15 -0.04 2.71 2.90 2j6xA1 ASP 75 HB3 -0.01 -0.06 0.30 -0.04 2.70 2.90 2j6xA1 THR 76 H -0.01 0.21 0.17 -0.55 8.28 8.10 2j6xA1 THR 76 HA -0.01 0.08 0.49 -0.75 4.39 4.20 2j6xA1 THR 76 HB -0.01 -0.11 0.18 -0.04 4.32 4.34 2j6xA1 THR 76 HG23 0.02 0.02 -0.08 -0.04 1.22 1.14 2j6xA1 SER 77 H -0.03 -0.07 -0.18 -0.55 8.46 7.63 2j6xA1 SER 77 HA -0.07 0.17 0.19 -0.75 4.49 4.03 2j6xA1 SER 77 HB2 -0.04 0.10 0.06 -0.04 3.95 4.03 2j6xA1 SER 77 HB3 -0.05 -0.04 0.12 -0.04 3.93 3.92 2j6xA1 THR 78 H -0.04 0.67 0.28 -0.55 8.28 8.64 2j6xA1 THR 78 HA -0.00 0.07 0.53 -0.75 4.39 4.22 2j6xA1 THR 78 HB -0.02 0.11 -0.22 -0.04 4.32 4.15 2j6xA1 THR 78 HG23 -0.03 0.01 -0.26 -0.04 1.22 0.90 2j6xA1 GLU 79 H 0.02 0.26 0.14 -0.55 8.60 8.48 2j6xA1 GLU 79 HA 0.05 0.42 0.87 -0.75 4.29 4.88 2j6xA1 GLU 79 HB2 0.02 0.01 -0.25 -0.04 2.09 1.83 2j6xA1 GLU 79 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.95 2j6xA1 GLU 79 HG2 0.06 -0.19 -0.31 -0.04 2.34 1.86 2j6xA1 GLU 79 HG3 0.05 0.11 -0.50 -0.04 2.34 1.96 2j6xA1 ILE 80 H 0.14 0.64 0.15 -0.55 8.25 8.63 2j6xA1 ILE 80 HA 0.16 0.12 0.69 -0.75 4.18 4.40 2j6xA1 ILE 80 HB 0.14 0.05 -0.17 -0.04 1.89 1.87 2j6xA1 ILE 80 HG12 0.52 0.03 -0.24 -0.04 1.49 1.76 2j6xA1 ILE 80 HG13 0.26 -0.01 0.03 -0.04 1.21 1.44 2j6xA1 ILE 80 HG23 0.19 0.01 -0.10 -0.04 0.93 0.98 2j6xA1 ILE 80 HD13 0.26 -0.01 -0.19 -0.04 0.88 0.89 2j6xA1 LEU 81 H 0.17 0.20 0.07 -0.55 8.37 8.26 2j6xA1 LEU 81 HA 0.10 0.07 0.32 -0.75 4.35 4.10 2j6xA1 LEU 81 HB2 0.47 0.07 -0.05 -0.04 1.64 2.10 2j6xA1 LEU 81 HB3 0.16 0.09 0.19 -0.04 1.64 2.03 2j6xA1 LEU 81 HG 0.28 -0.11 -0.09 -0.04 1.64 1.67 2j6xA1 LEU 81 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 2j6xA1 LEU 81 HD23 0.00 0.04 0.07 -0.04 0.89 0.97 2j6xA1 GLY 82 H 0.07 0.03 -0.34 -0.55 8.43 7.65 2j6xA1 GLY 82 HA2 0.00 -0.02 0.20 -0.51 4.01 3.67 2j6xA1 GLY 82 HA3 -0.05 0.13 0.33 -0.51 4.01 3.91 2j6xA1 HIS 83 H 0.17 0.59 -0.56 -0.55 8.41 8.06 2j6xA1 HIS 83 HA 0.06 0.13 0.76 -0.75 4.63 4.83 2j6xA1 HIS 83 HB2 0.10 0.03 0.12 -0.04 3.26 3.48 2j6xA1 HIS 83 HB3 0.01 0.00 -0.11 -0.04 3.20 3.06 2j6xA1 HIS 83 HD2 0.52 0.06 -0.03 -0.04 6.97 7.47 2j6xA1 HIS 83 HE1 0.17 0.02 0.01 -0.04 7.75 7.91 2j6xA1 LYS 84 H 0.07 0.21 0.14 -0.55 8.42 8.28 2j6xA1 LYS 84 HA 0.03 0.16 0.83 -0.75 4.32 4.59 2j6xA1 LYS 84 HB2 0.02 -0.01 0.19 -0.04 1.87 2.03 2j6xA1 LYS 84 HB3 -0.00 0.02 -0.00 -0.04 1.79 1.77 2j6xA1 LYS 84 HG2 0.02 0.02 -0.04 -0.04 1.46 1.41 2j6xA1 LYS 84 HG3 0.01 -0.02 0.00 -0.04 1.46 1.41 2j6xA1 LYS 84 HD2 0.00 0.07 -0.04 -0.04 1.69 1.69 2j6xA1 LYS 84 HD3 0.02 -0.04 -0.12 -0.04 1.68 1.50 2j6xA1 LYS 84 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.87 2j6xA1 LYS 84 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.89 2j6xA1 ILE 85 H -0.01 0.64 0.33 -0.55 8.25 8.66 2j6xA1 ILE 85 HA -0.05 0.36 1.01 -0.75 4.18 4.74 2j6xA1 ILE 85 HB -0.09 -0.01 0.16 -0.04 1.89 1.92 2j6xA1 ILE 85 HG12 -0.02 0.04 -0.16 -0.04 1.49 1.31 2j6xA1 ILE 85 HG13 -0.07 -0.08 -0.14 -0.04 1.21 0.88 2j6xA1 ILE 85 HG23 -0.07 -0.01 -0.28 -0.04 0.93 0.52 2j6xA1 ILE 85 HD13 -0.11 0.02 -0.10 -0.04 0.88 0.66 2j6xA1 LYS 86 H -0.13 0.57 0.25 -0.55 8.42 8.56 2j6xA1 LYS 86 HA -0.13 0.00 0.33 -0.75 4.32 3.77 2j6xA1 LYS 86 HB2 -0.63 -0.00 0.01 -0.04 1.87 1.20 2j6xA1 LYS 86 HB3 -0.37 -0.09 0.09 -0.04 1.79 1.38 2j6xA1 LYS 86 HG2 -0.21 0.07 0.23 -0.04 1.46 1.51 2j6xA1 LYS 86 HG3 -0.44 0.37 0.27 -0.04 1.46 1.62 2j6xA1 LYS 86 HD2 -0.19 -0.06 0.07 -0.04 1.69 1.47 2j6xA1 LYS 86 HD3 -0.13 -0.07 0.03 -0.04 1.68 1.46 2j6xA1 LYS 86 HE2 -0.08 -0.08 0.03 -0.04 2.99 2.81 2j6xA1 LYS 86 HE3 -0.09 0.02 0.04 -0.04 2.99 2.92 2j6xA1 ALA 87 H -0.17 0.23 -0.17 -0.55 8.40 7.74 2j6xA1 ALA 87 HA -0.16 0.40 0.45 -0.75 4.34 4.27 2j6xA1 ALA 87 HB3 -0.53 -0.01 -0.11 -0.04 1.41 0.72 2j6xA1 PRO 88 HA -0.11 0.13 0.47 -0.51 4.44 4.43 2j6xA1 PRO 88 HB2 0.01 0.04 0.26 -0.04 2.28 2.54 2j6xA1 PRO 88 HB3 -0.02 0.09 0.09 -0.04 2.02 2.14 2j6xA1 PRO 88 HG2 0.06 -0.10 -0.01 -0.04 2.03 1.94 2j6xA1 PRO 88 HG3 0.02 0.06 0.04 -0.04 2.03 2.10 2j6xA1 PRO 88 HD2 -0.07 -0.02 0.07 -0.04 3.68 3.62 2j6xA1 PRO 88 HD3 -0.06 0.45 0.22 -0.04 3.65 4.21 2j6xA1 PHE 89 H -0.56 0.49 -0.53 -0.55 8.34 7.18 2j6xA1 PHE 89 HA -0.12 0.23 0.58 -0.75 4.62 4.55 2j6xA1 PHE 89 HB2 -0.25 -0.03 -0.02 -0.04 3.15 2.80 2j6xA1 PHE 89 HB3 -0.17 -0.01 -0.03 -0.04 3.06 2.81 2j6xA1 PHE 89 HD2 -0.19 0.02 -0.33 -0.04 7.28 6.74 2j6xA1 PHE 89 HE2 -0.51 0.03 -0.26 -0.04 7.38 6.60 2j6xA1 PHE 89 HZ -0.20 0.12 -0.11 -0.04 7.32 7.10 2j6xA1 ILE 90 H -0.02 0.51 0.34 -0.55 8.25 8.53 2j6xA1 ILE 90 HA -0.06 0.18 0.77 -0.75 4.18 4.31 2j6xA1 ILE 90 HB -0.25 0.15 0.06 -0.04 1.89 1.81 2j6xA1 ILE 90 HG12 -0.21 0.07 -0.22 -0.04 1.49 1.08 2j6xA1 ILE 90 HG13 -0.08 -0.11 -0.47 -0.04 1.21 0.52 2j6xA1 ILE 90 HG23 -0.31 -0.03 -0.22 -0.04 0.93 0.33 2j6xA1 ILE 90 HD13 -0.36 -0.00 -0.28 -0.04 0.88 0.20 2j6xA1 MET 91 H -0.07 0.70 0.24 -0.55 8.47 8.79 2j6xA1 MET 91 HA -0.03 0.04 0.81 -0.75 4.52 4.58 2j6xA1 MET 91 HB2 -0.01 0.02 0.06 -0.04 2.15 2.17 2j6xA1 MET 91 HB3 -0.01 -0.14 0.27 -0.04 2.03 2.11 2j6xA1 MET 91 HG2 0.07 -0.06 -0.03 -0.04 2.63 2.57 2j6xA1 MET 91 HG3 0.06 0.27 -0.08 -0.04 2.56 2.77 2j6xA1 MET 91 HE3 -0.02 0.01 -0.01 -0.04 2.10 2.04 2j6xA1 ALA 92 H 0.03 0.55 0.27 -0.55 8.40 8.70 2j6xA1 ALA 92 HA 0.34 0.07 0.43 -0.75 4.34 4.43 2j6xA1 ALA 92 HB3 0.09 -0.03 -0.11 -0.04 1.41 1.31 2j6xA1 PRO 93 HA -0.00 0.26 0.54 -0.51 4.44 4.73 2j6xA1 PRO 93 HB2 -0.14 -0.05 -0.17 -0.04 2.28 1.88 2j6xA1 PRO 93 HB3 -0.10 0.04 -0.27 -0.04 2.02 1.65 2j6xA1 PRO 93 HG2 -0.37 -0.02 -0.05 -0.04 2.03 1.56 2j6xA1 PRO 93 HG3 -0.38 0.07 -0.11 -0.04 2.03 1.57 2j6xA1 PRO 93 HD2 -0.21 0.01 0.07 -0.04 3.68 3.51 2j6xA1 PRO 93 HD3 -0.09 0.18 0.07 -0.04 3.65 3.77 2j6xA1 ILE 94 H 0.10 0.42 0.21 -0.55 8.25 8.43 2j6xA1 ILE 94 HA 0.03 0.12 0.59 -0.75 4.18 4.17 2j6xA1 ILE 94 HB 0.05 0.06 -0.03 -0.04 1.89 1.93 2j6xA1 ILE 94 HG12 -0.07 0.07 -0.09 -0.04 1.49 1.36 2j6xA1 ILE 94 HG13 -0.04 0.07 -0.76 -0.04 1.21 0.43 2j6xA1 ILE 94 HG23 -0.01 -0.06 -0.14 -0.04 0.93 0.69 2j6xA1 ILE 94 HD13 -0.15 -0.01 -0.14 -0.04 0.88 0.55 2j6xA1 ALA 95 H 0.14 0.24 0.08 -0.55 8.40 8.32 2j6xA1 ALA 95 HA 0.13 0.15 0.74 -0.75 4.34 4.61 2j6xA1 ALA 95 HB3 0.12 0.08 -0.16 -0.04 1.41 1.41 2j6xA1 ALA 96 H 0.24 0.10 -0.17 -0.55 8.40 8.03 2j6xA1 ALA 96 HA 0.44 0.23 0.85 -0.75 4.34 5.11 2j6xA1 ALA 96 HB3 0.34 0.05 0.05 -0.04 1.41 1.81 2j6xA1 HIS 97 H 0.49 0.18 -0.23 -0.55 8.41 8.31 2j6xA1 HIS 97 HA 0.11 0.16 0.39 -0.75 4.63 4.53 2j6xA1 HIS 97 HB2 0.06 -0.16 -0.25 -0.04 3.26 2.87 2j6xA1 HIS 97 HB3 0.07 0.14 -0.18 -0.04 3.20 3.19 2j6xA1 HIS 97 HD2 0.06 -0.20 -0.27 -0.04 6.97 6.52 2j6xA1 HIS 97 HE1 -0.00 0.09 -0.02 -0.04 7.75 7.76 2j6xA1 GLY 98 H 0.22 0.05 -0.26 -0.55 8.43 7.89 2j6xA1 GLY 98 HA2 0.04 0.26 0.50 -0.51 4.01 4.31 2j6xA1 GLY 98 HA3 -0.15 0.04 0.27 -0.51 4.01 3.66 2j6xA1 LEU 99 H 0.25 0.26 -0.44 -0.55 8.37 7.90 2j6xA1 LEU 99 HA 0.18 0.11 0.59 -0.75 4.35 4.48 2j6xA1 LEU 99 HB2 0.20 0.13 0.06 -0.04 1.64 1.98 2j6xA1 LEU 99 HB3 0.19 -0.01 -0.02 -0.04 1.64 1.76 2j6xA1 LEU 99 HG 0.19 -0.11 0.02 -0.04 1.64 1.69 2j6xA1 LEU 99 HD13 0.05 -0.00 0.03 -0.04 0.93 0.96 2j6xA1 LEU 99 HD23 -0.54 -0.01 -0.03 -0.04 0.89 0.28 2j6xA1 ALA 100 H 0.22 0.16 -0.22 -0.55 8.40 8.02 2j6xA1 ALA 100 HA 0.25 0.15 0.62 -0.75 4.34 4.61 2j6xA1 ALA 100 HB3 0.15 -0.02 0.03 -0.04 1.41 1.53 2j6xA1 HIS 101 H 0.25 0.24 -0.02 -0.55 8.41 8.33 2j6xA1 HIS 101 HA 0.11 0.45 0.74 -0.75 4.63 5.17 2j6xA1 HIS 101 HB2 0.10 0.08 -0.51 -0.04 3.26 2.89 2j6xA1 HIS 101 HB3 0.10 -0.23 -0.10 -0.04 3.20 2.92 2j6xA1 HIS 101 HD2 0.05 0.23 -0.00 -0.04 6.97 7.20 2j6xA1 HIS 101 HE1 0.06 0.03 -0.07 -0.04 7.75 7.73 2j6xA1 THR 102 H -0.50 0.64 0.21 -0.55 8.28 8.08 2j6xA1 THR 102 HA -0.02 0.10 0.35 -0.75 4.39 4.07 2j6xA1 THR 102 HB -0.04 -0.03 0.06 -0.04 4.32 4.26 2j6xA1 THR 102 HG23 -0.04 0.05 -0.03 -0.04 1.22 1.16 2j6xA1 THR 103 H 0.40 0.14 -0.23 -0.55 8.28 8.03 2j6xA1 THR 103 HA 0.07 0.17 0.56 -0.75 4.39 4.43 2j6xA1 THR 103 HB 0.12 -0.06 0.06 -0.04 4.32 4.41 2j6xA1 THR 103 HG23 0.22 0.03 0.01 -0.04 1.22 1.44 2j6xA1 LYS 104 H 0.14 0.49 -0.50 -0.55 8.42 7.99 2j6xA1 LYS 104 HA 0.11 0.17 -0.10 -0.75 4.32 3.74 2j6xA1 LYS 104 HB2 -0.04 0.04 -0.05 -0.04 1.87 1.78 2j6xA1 LYS 104 HB3 -0.03 -0.25 0.13 -0.04 1.79 1.59 2j6xA1 LYS 104 HG2 -0.18 0.09 0.04 -0.04 1.46 1.37 2j6xA1 LYS 104 HG3 -0.13 0.28 -0.20 -0.04 1.46 1.37 2j6xA1 LYS 104 HD2 -0.19 0.01 -0.23 -0.04 1.69 1.24 2j6xA1 LYS 104 HD3 -0.24 -0.23 -0.10 -0.04 1.68 1.07 2j6xA1 LYS 104 HE2 -0.75 0.03 -0.01 -0.04 2.99 2.22 2j6xA1 LYS 104 HE3 -1.39 0.01 0.02 -0.04 2.99 1.59 2j6xA1 GLU 105 H -0.06 0.08 0.17 -0.55 8.60 8.24 2j6xA1 GLU 105 HA -0.34 0.08 0.43 -0.75 4.29 3.70 2j6xA1 GLU 105 HB2 -0.15 0.00 0.10 -0.04 2.09 2.00 2j6xA1 GLU 105 HB3 -0.31 0.12 0.09 -0.04 1.99 1.86 2j6xA1 GLU 105 HG2 -0.31 0.14 0.15 -0.04 2.34 2.28 2j6xA1 GLU 105 HG3 -1.11 0.00 0.06 -0.04 2.34 1.26 2j6xA1 ALA 106 H -0.04 0.24 -0.13 -0.55 8.40 7.93 2j6xA1 ALA 106 HA -0.07 0.10 0.55 -0.75 4.34 4.17 2j6xA1 ALA 106 HB3 -0.05 0.05 -0.08 -0.04 1.41 1.30 2j6xA1 GLY 107 H 0.05 0.36 -0.47 -0.55 8.43 7.83 2j6xA1 GLY 107 HA2 0.11 0.08 0.41 -0.51 4.01 4.11 2j6xA1 GLY 107 HA3 0.10 0.04 0.14 -0.51 4.01 3.78 2j6xA1 THR 108 H 0.09 0.20 -0.23 -0.55 8.28 7.79 2j6xA1 THR 108 HA 0.13 0.07 0.43 -0.75 4.39 4.27 2j6xA1 THR 108 HB 0.08 0.09 0.04 -0.04 4.32 4.49 2j6xA1 THR 108 HG23 0.16 0.01 -0.12 -0.04 1.22 1.23 2j6xA1 ALA 109 H -0.00 0.33 -0.33 -0.55 8.40 7.85 2j6xA1 ALA 109 HA 0.00 0.02 0.26 -0.75 4.34 3.87 2j6xA1 ALA 109 HB3 -0.05 0.03 0.03 -0.04 1.41 1.38 2j6xA1 ARG 110 H -0.03 0.37 -0.25 -0.55 8.46 8.00 2j6xA1 ARG 110 HA -0.12 0.46 0.50 -0.75 4.34 4.43 2j6xA1 ARG 110 HB2 -0.28 0.04 0.20 -0.04 1.90 1.82 2j6xA1 ARG 110 HB3 -0.16 -0.03 0.16 -0.04 1.80 1.73 2j6xA1 ARG 110 HG2 -1.06 -0.09 -0.25 -0.04 1.67 0.23 2j6xA1 ARG 110 HG3 -0.65 0.04 -0.04 -0.04 1.67 0.98 2j6xA1 ARG 110 HD2 -0.62 0.07 0.04 -0.04 3.22 2.66 2j6xA1 ARG 110 HD3 -1.62 -0.12 -0.01 -0.04 3.22 1.43 2j6xA1 ALA 111 H 0.21 0.32 -0.19 -0.55 8.40 8.20 2j6xA1 ALA 111 HA 0.65 0.03 0.43 -0.75 4.34 4.70 2j6xA1 ALA 111 HB3 0.32 0.04 0.06 -0.04 1.41 1.79 2j6xA1 VAL 112 H 0.13 0.49 -0.31 -0.55 8.24 7.99 2j6xA1 VAL 112 HA 0.16 -0.04 0.28 -0.75 4.13 3.77 2j6xA1 VAL 112 HB 0.04 0.11 0.04 -0.04 2.12 2.27 2j6xA1 VAL 112 HG13 0.01 0.03 -0.47 -0.04 0.97 0.50 2j6xA1 VAL 112 HG23 0.04 0.00 -0.09 -0.04 0.95 0.86 2j6xA1 SER 113 H 0.06 0.58 -0.07 -0.55 8.46 8.48 2j6xA1 SER 113 HA 0.04 0.09 0.63 -0.75 4.49 4.50 2j6xA1 SER 113 HB2 -0.00 0.03 0.16 -0.04 3.95 4.09 2j6xA1 SER 113 HB3 -0.00 -0.05 0.18 -0.04 3.93 4.02 2j6xA1 GLU 114 H 0.11 0.60 -0.08 -0.55 8.60 8.69 2j6xA1 GLU 114 HA 0.08 0.06 0.52 -0.75 4.29 4.20 2j6xA1 GLU 114 HB2 0.44 0.01 0.12 -0.04 2.09 2.62 2j6xA1 GLU 114 HB3 0.22 -0.08 0.02 -0.04 1.99 2.10 2j6xA1 GLU 114 HG2 -0.13 0.15 0.10 -0.04 2.34 2.42 2j6xA1 GLU 114 HG3 -0.30 -0.15 -0.06 -0.04 2.34 1.79 2j6xA1 PHE 115 H 0.42 0.44 -0.22 -0.55 8.34 8.43 2j6xA1 PHE 115 HA 0.24 -0.01 0.39 -0.75 4.62 4.48 2j6xA1 PHE 115 HB2 -0.12 -0.06 0.06 -0.04 3.15 2.98 2j6xA1 PHE 115 HB3 0.05 0.04 0.08 -0.04 3.06 3.20 2j6xA1 PHE 115 HD2 -0.15 -0.01 -0.25 -0.04 7.28 6.83 2j6xA1 PHE 115 HE2 -0.14 -0.03 -0.18 -0.04 7.38 6.99 2j6xA1 PHE 115 HZ -0.09 -0.02 -0.19 -0.04 7.32 6.97 2j6xA1 GLY 116 H 0.14 0.31 -0.29 -0.55 8.43 8.04 2j6xA1 GLY 116 HA2 -0.02 0.13 0.33 -0.51 4.01 3.95 2j6xA1 GLY 116 HA3 -0.16 0.08 0.86 -0.51 4.01 4.28 2j6xA1 THR 117 H 0.17 0.50 0.18 -0.55 8.28 8.58 2j6xA1 THR 117 HA -0.04 0.19 0.55 -0.75 4.39 4.34 2j6xA1 THR 117 HB 0.14 -0.02 -0.02 -0.04 4.32 4.38 2j6xA1 THR 117 HG23 0.13 -0.00 -0.09 -0.04 1.22 1.22 2j6xA1 ILE 118 H -0.21 0.12 0.12 -0.55 8.25 7.73 2j6xA1 ILE 118 HA -0.30 0.32 0.61 -0.75 4.18 4.06 2j6xA1 ILE 118 HB -0.72 -0.10 -0.02 -0.04 1.89 1.02 2j6xA1 ILE 118 HG12 -0.77 0.06 -0.18 -0.04 1.49 0.56 2j6xA1 ILE 118 HG13 -0.37 -0.03 -0.21 -0.04 1.21 0.56 2j6xA1 ILE 118 HG23 -1.46 -0.01 -0.40 -0.04 0.93 -0.98 2j6xA1 ILE 118 HD13 -0.64 0.00 -0.14 -0.04 0.88 0.06 2j6xA1 MET 119 H -0.18 0.62 0.20 -0.55 8.47 8.56 2j6xA1 MET 119 HA -0.06 -0.01 0.69 -0.75 4.52 4.39 2j6xA1 MET 119 HB2 -0.03 0.06 0.01 -0.04 2.15 2.14 2j6xA1 MET 119 HB3 -0.04 0.14 0.16 -0.04 2.03 2.25 2j6xA1 MET 119 HG2 -0.03 -0.03 -0.08 -0.04 2.63 2.45 2j6xA1 MET 119 HG3 -0.05 -0.04 -0.34 -0.04 2.56 2.08 2j6xA1 MET 119 HE3 -0.07 0.01 -0.06 -0.04 2.10 1.94 2j6xA1 SER 120 H -0.01 0.27 0.06 -0.55 8.46 8.24 2j6xA1 SER 120 HA 0.07 0.17 0.87 -0.75 4.49 4.84 2j6xA1 SER 120 HB2 0.08 0.07 -0.22 -0.04 3.95 3.84 2j6xA1 SER 120 HB3 0.06 -0.12 -0.21 -0.04 3.93 3.61 2j6xA1 ILE 121 H -0.14 0.97 0.23 -0.55 8.25 8.76 2j6xA1 ILE 121 HA -0.20 0.04 0.75 -0.75 4.18 4.02 2j6xA1 ILE 121 HB -1.13 0.06 0.12 -0.04 1.89 0.90 2j6xA1 ILE 121 HG12 -0.12 0.11 -0.12 -0.04 1.49 1.32 2j6xA1 ILE 121 HG13 -0.08 0.07 -0.09 -0.04 1.21 1.07 2j6xA1 ILE 121 HG23 -0.40 -0.00 -0.19 -0.04 0.93 0.30 2j6xA1 ILE 121 HD13 -0.08 -0.01 -0.18 -0.04 0.88 0.57 2j6xA1 SER 122 H -0.12 0.17 0.10 -0.55 8.46 8.06 2j6xA1 SER 122 HA -0.12 0.14 0.69 -0.75 4.49 4.45 2j6xA1 SER 122 HB2 -0.02 0.01 -0.18 -0.04 3.95 3.73 2j6xA1 SER 122 HB3 0.01 0.06 -0.08 -0.04 3.93 3.87 2j6xA1 ALA 123 H -0.16 0.76 0.28 -0.55 8.40 8.73 2j6xA1 ALA 123 HA -0.05 0.11 0.40 -0.75 4.34 4.04 2j6xA1 ALA 123 HB3 -0.43 0.01 0.09 -0.04 1.41 1.05 2j6xA1 TYR 124 H -0.01 -0.04 -0.66 -0.55 8.29 7.03 2j6xA1 TYR 124 HA 0.06 0.18 0.60 -0.75 4.56 4.65 2j6xA1 TYR 124 HB2 0.04 -0.07 -0.07 -0.04 3.06 2.92 2j6xA1 TYR 124 HB3 0.03 0.03 -0.01 -0.04 2.98 2.99 2j6xA1 TYR 124 HD2 0.03 -0.00 -0.14 -0.04 7.15 6.99 2j6xA1 TYR 124 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 2j6xA1 SER 125 H 0.01 0.43 -0.27 -0.55 8.46 8.08 2j6xA1 SER 125 HA 0.09 -0.01 0.62 -0.75 4.49 4.44 2j6xA1 SER 125 HB2 -0.00 0.13 0.05 -0.04 3.95 4.09 2j6xA1 SER 125 HB3 -0.02 -0.26 0.09 -0.04 3.93 3.70 2j6xA1 GLY 126 H 0.13 0.04 0.31 -0.55 8.43 8.37 2j6xA1 GLY 126 HA2 0.14 0.40 0.62 -0.51 4.01 4.66 2j6xA1 GLY 126 HA3 0.07 -0.09 0.41 -0.51 4.01 3.90 2j6xA1 ALA 127 H -0.01 -0.11 -0.04 -0.55 8.40 7.69 2j6xA1 ALA 127 HA -0.04 0.17 0.72 -0.75 4.34 4.44 2j6xA1 ALA 127 HB3 -0.05 -0.02 0.10 -0.04 1.41 1.40 2j6xA1 THR 128 H -0.01 0.12 0.21 -0.55 8.28 8.06 2j6xA1 THR 128 HA 0.07 0.15 0.50 -0.75 4.39 4.36 2j6xA1 THR 128 HB 0.00 0.06 0.21 -0.04 4.32 4.56 2j6xA1 THR 128 HG23 0.00 -0.06 0.00 -0.04 1.22 1.13 2j6xA1 PHE 129 H 0.21 0.28 0.05 -0.55 8.34 8.33 2j6xA1 PHE 129 HA 0.03 0.02 0.70 -0.75 4.62 4.62 2j6xA1 PHE 129 HB2 0.14 0.03 0.10 -0.04 3.15 3.37 2j6xA1 PHE 129 HB3 0.09 0.08 0.17 -0.04 3.06 3.35 2j6xA1 PHE 129 HD2 0.10 -0.04 0.08 -0.04 7.28 7.38 2j6xA1 PHE 129 HE2 0.11 0.05 0.01 -0.04 7.38 7.51 2j6xA1 PHE 129 HZ 0.09 0.20 0.02 -0.04 7.32 7.59 2j6xA1 GLU 130 H -0.04 -0.10 -0.74 -0.55 8.60 7.17 2j6xA1 GLU 130 HA -0.18 0.25 0.49 -0.75 4.29 4.09 2j6xA1 GLU 130 HB2 -0.01 -0.09 0.01 -0.04 2.09 1.95 2j6xA1 GLU 130 HB3 -0.04 0.06 0.02 -0.04 1.99 1.98 2j6xA1 GLU 130 HG2 0.02 0.02 -0.01 -0.04 2.34 2.33 2j6xA1 GLU 130 HG3 0.03 0.13 0.09 -0.04 2.34 2.55 2j6xA1 GLU 131 H -0.06 -0.02 0.08 -0.55 8.60 8.05 2j6xA1 GLU 131 HA -0.08 0.16 0.58 -0.75 4.29 4.20 2j6xA1 GLU 131 HB2 -0.05 -0.01 0.25 -0.04 2.09 2.25 2j6xA1 GLU 131 HB3 -0.05 0.04 0.11 -0.04 1.99 2.04 2j6xA1 GLU 131 HG2 -0.03 0.10 0.09 -0.04 2.34 2.45 2j6xA1 GLU 131 HG3 -0.03 -0.04 0.10 -0.04 2.34 2.33 2j6xA1 ILE 132 H -0.14 0.49 0.08 -0.55 8.25 8.13 2j6xA1 ILE 132 HA -0.12 -0.01 0.32 -0.75 4.18 3.61 2j6xA1 ILE 132 HB -0.13 0.01 0.02 -0.04 1.89 1.75 2j6xA1 ILE 132 HG12 -0.08 -0.08 -0.29 -0.04 1.49 0.99 2j6xA1 ILE 132 HG13 -0.06 -0.05 -0.12 -0.04 1.21 0.95 2j6xA1 ILE 132 HG23 -0.04 0.04 -0.22 -0.04 0.93 0.67 2j6xA1 ILE 132 HD13 -0.00 0.00 -0.16 -0.04 0.88 0.68 2j6xA1 SER 133 H -0.60 0.04 -0.47 -0.55 8.46 6.88 2j6xA1 SER 133 HA -0.33 0.11 0.30 -0.75 4.49 3.82 2j6xA1 SER 133 HB2 -1.29 0.08 -0.05 -0.04 3.95 2.65 2j6xA1 SER 133 HB3 -0.37 0.04 -0.05 -0.04 3.93 3.51 2j6xA1 GLU 134 H -0.19 0.34 -0.29 -0.55 8.60 7.92 2j6xA1 GLU 134 HA -0.10 0.06 0.47 -0.75 4.29 3.96 2j6xA1 GLU 134 HB2 -0.10 0.09 0.14 -0.04 2.09 2.17 2j6xA1 GLU 134 HB3 -0.10 0.05 0.06 -0.04 1.99 1.96 2j6xA1 GLU 134 HG2 -0.09 0.02 0.05 -0.04 2.34 2.29 2j6xA1 GLU 134 HG3 -0.07 -0.02 0.02 -0.04 2.34 2.24 2j6xA1 GLY 135 H -0.13 0.28 -0.19 -0.55 8.43 7.84 2j6xA1 GLY 135 HA2 -0.16 0.00 0.52 -0.51 4.01 3.86 2j6xA1 GLY 135 HA3 -0.11 -0.00 0.35 -0.51 4.01 3.74 2j6xA1 LEU 136 H -0.11 0.45 -0.13 -0.55 8.37 8.03 2j6xA1 LEU 136 HA -0.04 0.08 0.19 -0.75 4.35 3.83 2j6xA1 LEU 136 HB2 -0.05 0.03 0.06 -0.04 1.64 1.64 2j6xA1 LEU 136 HB3 0.00 0.05 -0.11 -0.04 1.64 1.55 2j6xA1 LEU 136 HG -0.04 -0.06 -0.07 -0.04 1.64 1.43 2j6xA1 LEU 136 HD13 0.10 -0.00 -0.16 -0.04 0.93 0.83 2j6xA1 LEU 136 HD23 -0.01 0.03 -0.10 -0.04 0.89 0.78 2j6xA1 ASN 137 H -0.08 0.42 -0.26 -0.55 8.53 8.06 2j6xA1 ASN 137 HA -0.05 -0.01 0.31 -0.75 4.76 4.24 2j6xA1 ASN 137 HB2 -0.10 0.13 -0.14 -0.04 2.88 2.73 2j6xA1 ASN 137 HB3 -0.07 0.10 -0.09 -0.04 2.79 2.69 2j6xA1 ASN 137 HD21 -0.05 -0.06 0.03 -0.04 7.03 6.90 2j6xA1 ASN 137 HD22 -0.06 0.03 0.03 -0.04 7.74 7.70 2j6xA1 GLY 138 H -0.01 0.09 -0.20 -0.55 8.43 7.76 2j6xA1 GLY 138 HA2 0.03 -0.03 0.27 -0.51 4.01 3.76 2j6xA1 GLY 138 HA3 0.01 0.09 0.51 -0.51 4.01 4.11 2j6xA1 GLY 139 H -0.00 0.52 -0.55 -0.55 8.43 7.85 2j6xA1 GLY 139 HA2 0.02 0.04 0.26 -0.51 4.01 3.81 2j6xA1 GLY 139 HA3 0.00 0.04 0.31 -0.51 4.01 3.85 2j6xA1 PRO 140 HA 0.06 0.12 0.57 -0.51 4.44 4.69 2j6xA1 PRO 140 HB2 -0.40 -0.10 -0.08 -0.04 2.28 1.66 2j6xA1 PRO 140 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2j6xA1 PRO 140 HG2 -0.13 0.05 -0.13 -0.04 2.03 1.77 2j6xA1 PRO 140 HG3 -0.02 0.05 -0.04 -0.04 2.03 1.97 2j6xA1 PRO 140 HD2 -0.01 0.12 0.20 -0.04 3.68 3.95 2j6xA1 PRO 140 HD3 0.03 0.14 0.14 -0.04 3.65 3.93 2j6xA1 ARG 141 H 0.10 0.30 0.22 -0.55 8.46 8.53 2j6xA1 ARG 141 HA -0.07 0.17 0.80 -0.75 4.34 4.48 2j6xA1 ARG 141 HB2 0.10 -0.07 0.05 -0.04 1.90 1.95 2j6xA1 ARG 141 HB3 0.11 0.08 -0.20 -0.04 1.80 1.75 2j6xA1 ARG 141 HG2 0.34 -0.13 -0.30 -0.04 1.67 1.55 2j6xA1 ARG 141 HG3 0.38 -0.05 -0.12 -0.04 1.67 1.84 2j6xA1 ARG 141 HD2 0.21 0.10 -0.13 -0.04 3.22 3.35 2j6xA1 ARG 141 HD3 0.26 0.21 -0.07 -0.04 3.22 3.58 2j6xA1 TRP 142 H 0.10 0.61 0.31 -0.55 7.97 8.44 2j6xA1 TRP 142 HA 0.15 0.10 0.90 -0.75 4.62 5.02 2j6xA1 TRP 142 HB2 0.07 -0.06 -0.07 -0.04 3.23 3.13 2j6xA1 TRP 142 HB3 0.12 0.00 -0.14 -0.04 3.23 3.18 2j6xA1 TRP 142 HD1 0.09 0.10 -0.15 -0.04 7.22 7.22 2j6xA1 TRP 142 HE1 0.08 0.13 -0.22 -0.04 10.20 10.15 2j6xA1 TRP 142 HE3 0.14 -0.07 -0.26 -0.04 7.59 7.36 2j6xA1 TRP 142 HZ2 0.23 0.13 -0.21 -0.04 7.44 7.55 2j6xA1 TRP 142 HZ3 -0.56 -0.06 -0.25 -0.04 7.13 6.22 2j6xA1 TRP 142 HH2 -0.01 -0.02 -0.23 -0.04 7.19 6.89 2j6xA1 PHE 143 H 0.36 0.66 0.27 -0.55 8.34 9.07 2j6xA1 PHE 143 HA 0.05 0.37 1.12 -0.75 4.62 5.40 2j6xA1 PHE 143 HB2 0.01 0.07 0.10 -0.04 3.15 3.29 2j6xA1 PHE 143 HB3 -0.03 -0.05 -0.08 -0.04 3.06 2.86 2j6xA1 PHE 143 HD2 -0.04 -0.05 -0.19 -0.04 7.28 6.97 2j6xA1 PHE 143 HE2 -0.12 0.04 -0.08 -0.04 7.38 7.18 2j6xA1 PHE 143 HZ -0.27 -0.05 -0.04 -0.04 7.32 6.92 2j6xA1 GLN 144 H -0.10 0.58 0.25 -0.55 8.47 8.66 2j6xA1 GLN 144 HA -0.05 0.27 0.99 -0.75 4.36 4.81 2j6xA1 GLN 144 HB2 -0.15 0.00 -0.11 -0.04 2.15 1.85 2j6xA1 GLN 144 HB3 -0.13 -0.17 0.03 -0.04 2.02 1.72 2j6xA1 GLN 144 HG2 -0.24 0.23 -0.01 -0.04 2.40 2.34 2j6xA1 GLN 144 HG3 -0.30 -0.04 -0.13 -0.04 2.39 1.89 2j6xA1 GLN 144 HE21 -1.18 -0.06 -0.35 -0.04 6.97 5.34 2j6xA1 GLN 144 HE22 -0.59 0.21 -0.34 -0.04 7.69 6.93 2j6xA1 ILE 145 H -0.05 0.83 0.40 -0.55 8.25 8.88 2j6xA1 ILE 145 HA 0.11 0.05 0.87 -0.75 4.18 4.45 2j6xA1 ILE 145 HB 0.11 0.15 0.04 -0.04 1.89 2.15 2j6xA1 ILE 145 HG12 0.02 0.03 -0.13 -0.04 1.49 1.37 2j6xA1 ILE 145 HG13 0.02 -0.10 -0.20 -0.04 1.21 0.89 2j6xA1 ILE 145 HG23 0.03 -0.00 -0.25 -0.04 0.93 0.67 2j6xA1 ILE 145 HD13 0.03 0.03 -0.15 -0.04 0.88 0.74 2j6xA1 TYR 146 H 0.37 0.11 0.09 -0.55 8.29 8.31 2j6xA1 TYR 146 HA 0.05 0.22 0.74 -0.75 4.56 4.82 2j6xA1 TYR 146 HB2 -0.09 -0.05 0.00 -0.04 3.06 2.89 2j6xA1 TYR 146 HB3 -0.03 0.15 0.02 -0.04 2.98 3.08 2j6xA1 TYR 146 HD2 -0.39 0.11 -0.01 -0.04 7.15 6.82 2j6xA1 TYR 146 HE2 -0.08 -0.08 -0.15 -0.04 6.85 6.50 2j6xA1 MET 147 H 0.15 0.19 0.03 -0.55 8.47 8.31 2j6xA1 MET 147 HA 0.07 0.07 0.61 -0.75 4.52 4.52 2j6xA1 MET 147 HB2 0.07 0.01 0.07 -0.04 2.15 2.25 2j6xA1 MET 147 HB3 0.06 0.02 0.06 -0.04 2.03 2.12 2j6xA1 MET 147 HG2 0.03 -0.05 -0.06 -0.04 2.63 2.51 2j6xA1 MET 147 HG3 0.03 0.13 -0.13 -0.04 2.56 2.55 2j6xA1 MET 147 HE3 0.03 0.02 -0.12 -0.04 2.10 1.99 2j6xA1 ALA 148 H 0.06 0.16 0.12 -0.55 8.40 8.18 2j6xA1 ALA 148 HA 0.04 0.16 0.90 -0.75 4.34 4.69 2j6xA1 ALA 148 HB3 0.06 0.01 0.04 -0.04 1.41 1.49 2j6xA1 LYS 149 H 0.02 0.28 0.13 -0.55 8.42 8.29 2j6xA1 LYS 149 HA 0.01 0.09 0.41 -0.75 4.32 4.08 2j6xA1 LYS 149 HB2 0.01 -0.03 0.15 -0.04 1.87 1.95 2j6xA1 LYS 149 HB3 0.00 -0.01 0.08 -0.04 1.79 1.82 2j6xA1 LYS 149 HG2 0.00 -0.12 -0.06 -0.04 1.46 1.24 2j6xA1 LYS 149 HG3 -0.00 0.19 -0.20 -0.04 1.46 1.41 2j6xA1 LYS 149 HD2 -0.00 0.01 0.05 -0.04 1.69 1.71 2j6xA1 LYS 149 HD3 -0.00 -0.08 0.04 -0.04 1.68 1.59 2j6xA1 LYS 149 HE2 -0.00 -0.10 0.05 -0.04 2.99 2.90 2j6xA1 LYS 149 HE3 -0.01 -0.16 0.02 -0.04 2.99 2.81 2j6xA1 ASP 150 H 0.02 0.05 -0.21 -0.55 8.40 7.71 2j6xA1 ASP 150 HA 0.00 0.16 0.72 -0.75 4.63 4.76 2j6xA1 ASP 150 HB2 0.01 0.08 0.05 -0.04 2.71 2.82 2j6xA1 ASP 150 HB3 0.02 -0.05 0.14 -0.04 2.70 2.76 2j6xA1 ASP 151 H -0.01 0.24 0.18 -0.55 8.40 8.27 2j6xA1 ASP 151 HA -0.03 0.13 0.36 -0.75 4.63 4.34 2j6xA1 ASP 151 HB2 -0.02 -0.02 0.14 -0.04 2.71 2.76 2j6xA1 ASP 151 HB3 -0.04 0.06 0.02 -0.04 2.70 2.70 2j6xA1 GLN 152 H -0.02 0.10 -0.06 -0.55 8.47 7.94 2j6xA1 GLN 152 HA -0.06 0.13 0.50 -0.75 4.36 4.17 2j6xA1 GLN 152 HB2 -0.01 0.02 0.10 -0.04 2.15 2.21 2j6xA1 GLN 152 HB3 -0.00 0.01 0.02 -0.04 2.02 2.01 2j6xA1 GLN 152 HG2 0.00 0.05 0.00 -0.04 2.40 2.41 2j6xA1 GLN 152 HG3 -0.00 0.03 -0.06 -0.04 2.39 2.32 2j6xA1 GLN 152 HE21 -0.03 0.06 0.01 -0.04 6.97 6.97 2j6xA1 GLN 152 HE22 -0.03 -0.01 0.05 -0.04 7.69 7.65 2j6xA1 GLN 153 H -0.00 0.02 -0.35 -0.55 8.47 7.59 2j6xA1 GLN 153 HA 0.03 0.18 0.44 -0.75 4.36 4.25 2j6xA1 GLN 153 HB2 0.04 -0.04 0.13 -0.04 2.15 2.23 2j6xA1 GLN 153 HB3 0.03 0.11 0.11 -0.04 2.02 2.22 2j6xA1 GLN 153 HG2 0.07 -0.01 -0.19 -0.04 2.40 2.22 2j6xA1 GLN 153 HG3 0.10 0.22 -0.09 -0.04 2.39 2.58 2j6xA1 GLN 153 HE21 0.09 -0.00 -0.03 -0.04 6.97 6.99 2j6xA1 GLN 153 HE22 0.14 0.04 -0.09 -0.04 7.69 7.75 2j6xA1 ASN 154 H -0.03 0.37 -0.21 -0.55 8.53 8.11 2j6xA1 ASN 154 HA -0.03 0.02 0.49 -0.75 4.76 4.49 2j6xA1 ASN 154 HB2 -0.07 0.16 0.16 -0.04 2.88 3.10 2j6xA1 ASN 154 HB3 -0.06 0.00 -0.01 -0.04 2.79 2.69 2j6xA1 ASN 154 HD21 0.01 0.31 0.00 -0.04 7.03 7.31 2j6xA1 ASN 154 HD22 -0.02 -0.03 -0.08 -0.04 7.74 7.57 2j6xA1 ARG 155 H -0.16 0.43 -0.09 -0.55 8.46 8.09 2j6xA1 ARG 155 HA -0.52 0.07 0.49 -0.75 4.34 3.63 2j6xA1 ARG 155 HB2 -0.19 0.02 0.20 -0.04 1.90 1.89 2j6xA1 ARG 155 HB3 -0.31 0.02 0.02 -0.04 1.80 1.48 2j6xA1 ARG 155 HG2 -1.03 0.02 0.02 -0.04 1.67 0.65 2j6xA1 ARG 155 HG3 -0.30 0.08 0.04 -0.04 1.67 1.46 2j6xA1 ARG 155 HD2 -0.11 0.03 -0.00 -0.04 3.22 3.09 2j6xA1 ARG 155 HD3 -0.14 0.01 -0.02 -0.04 3.22 3.02 2j6xA1 ASP 156 H -0.15 0.61 -0.04 -0.55 8.40 8.27 2j6xA1 ASP 156 HA -0.24 0.03 0.39 -0.75 4.63 4.06 2j6xA1 ASP 156 HB2 -0.19 0.11 0.17 -0.04 2.71 2.76 2j6xA1 ASP 156 HB3 -0.80 -0.03 -0.05 -0.04 2.70 1.78 2j6xA1 ILE 157 H -0.21 0.43 -0.25 -0.55 8.25 7.68 2j6xA1 ILE 157 HA -0.33 0.05 0.55 -0.75 4.18 3.69 2j6xA1 ILE 157 HB -0.07 0.12 0.16 -0.04 1.89 2.06 2j6xA1 ILE 157 HG12 0.03 -0.04 0.02 -0.04 1.49 1.46 2j6xA1 ILE 157 HG13 -0.07 0.00 0.00 -0.04 1.21 1.10 2j6xA1 ILE 157 HG23 -0.06 -0.02 -0.10 -0.04 0.93 0.71 2j6xA1 ILE 157 HD13 0.10 -0.01 -0.07 -0.04 0.88 0.86 2j6xA1 LEU 158 H -0.12 0.48 -0.14 -0.55 8.37 8.04 2j6xA1 LEU 158 HA -0.10 -0.01 0.51 -0.75 4.35 4.00 2j6xA1 LEU 158 HB2 0.02 0.16 0.22 -0.04 1.64 1.99 2j6xA1 LEU 158 HB3 0.08 0.01 -0.02 -0.04 1.64 1.66 2j6xA1 LEU 158 HG -0.03 0.03 0.08 -0.04 1.64 1.67 2j6xA1 LEU 158 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2j6xA1 LEU 158 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.79 2j6xA1 ASP 159 H -0.07 0.66 -0.04 -0.55 8.40 8.40 2j6xA1 ASP 159 HA -0.08 0.07 0.49 -0.75 4.63 4.35 2j6xA1 ASP 159 HB2 -0.15 0.08 0.15 -0.04 2.71 2.74 2j6xA1 ASP 159 HB3 -0.09 -0.04 -0.01 -0.04 2.70 2.52 2j6xA1 GLU 160 H -0.29 0.51 -0.23 -0.55 8.60 8.05 2j6xA1 GLU 160 HA -0.18 -0.01 0.39 -0.75 4.29 3.73 2j6xA1 GLU 160 HB2 -0.33 0.04 0.16 -0.04 2.09 1.92 2j6xA1 GLU 160 HB3 -0.28 0.11 0.20 -0.04 1.99 1.98 2j6xA1 GLU 160 HG2 0.06 0.02 0.00 -0.04 2.34 2.39 2j6xA1 GLU 160 HG3 -0.24 -0.04 -0.23 -0.04 2.34 1.79 2j6xA1 ALA 161 H -0.37 0.45 -0.29 -0.55 8.40 7.64 2j6xA1 ALA 161 HA -1.57 -0.01 0.44 -0.75 4.34 2.43 2j6xA1 ALA 161 HB3 -0.48 0.03 0.08 -0.04 1.41 0.99 2j6xA1 LYS 162 H -0.23 0.53 -0.05 -0.55 8.42 8.11 2j6xA1 LYS 162 HA -0.11 0.12 0.37 -0.75 4.32 3.95 2j6xA1 LYS 162 HB2 -0.11 0.04 0.15 -0.04 1.87 1.91 2j6xA1 LYS 162 HB3 -0.11 0.03 0.14 -0.04 1.79 1.81 2j6xA1 LYS 162 HG2 -0.05 -0.03 -0.01 -0.04 1.46 1.32 2j6xA1 LYS 162 HG3 -0.05 0.04 0.02 -0.04 1.46 1.43 2j6xA1 LYS 162 HD2 -0.08 -0.06 -0.00 -0.04 1.69 1.51 2j6xA1 LYS 162 HD3 -0.05 -0.04 -0.01 -0.04 1.68 1.54 2j6xA1 LYS 162 HE2 -0.08 -0.04 0.06 -0.04 2.99 2.88 2j6xA1 LYS 162 HE3 -0.11 -0.07 0.05 -0.04 2.99 2.82 2j6xA1 SER 163 H -0.18 0.64 -0.11 -0.55 8.46 8.26 2j6xA1 SER 163 HA -0.07 0.02 0.44 -0.75 4.49 4.13 2j6xA1 SER 163 HB2 -0.09 0.01 0.09 -0.04 3.95 3.92 2j6xA1 SER 163 HB3 -0.14 0.07 0.08 -0.04 3.93 3.90 2j6xA1 ASP 164 H -0.36 0.33 -0.61 -0.55 8.40 7.22 2j6xA1 ASP 164 HA -0.27 0.06 0.68 -0.75 4.63 4.35 2j6xA1 ASP 164 HB2 -0.87 0.12 0.20 -0.04 2.71 2.12 2j6xA1 ASP 164 HB3 -1.53 -0.15 0.20 -0.04 2.70 1.18 2j6xA1 GLY 165 H -0.07 0.46 -0.45 -0.55 8.43 7.82 2j6xA1 GLY 165 HA2 0.06 0.03 0.26 -0.51 4.01 3.85 2j6xA1 GLY 165 HA3 0.13 0.02 0.34 -0.51 4.01 3.98 2j6xA1 ALA 166 H -0.06 0.35 -0.23 -0.55 8.40 7.91 2j6xA1 ALA 166 HA 0.28 0.13 0.32 -0.75 4.34 4.31 2j6xA1 ALA 166 HB3 0.08 -0.04 -0.16 -0.04 1.41 1.24 2j6xA1 THR 167 H 0.42 0.33 0.43 -0.55 8.28 8.91 2j6xA1 THR 167 HA 0.17 0.21 0.90 -0.75 4.39 4.91 2j6xA1 THR 167 HB 0.61 -0.05 0.12 -0.04 4.32 4.96 2j6xA1 THR 167 HG23 0.39 -0.01 0.10 -0.04 1.22 1.66 2j6xA1 ALA 168 H 0.19 0.09 0.26 -0.55 8.40 8.39 2j6xA1 ALA 168 HA -0.12 0.20 0.20 -0.75 4.34 3.86 2j6xA1 ALA 168 HB3 -0.95 0.02 0.01 -0.04 1.41 0.45 2j6xA1 ILE 169 H -0.07 0.76 0.21 -0.55 8.25 8.60 2j6xA1 ILE 169 HA 0.08 0.26 1.01 -0.75 4.18 4.78 2j6xA1 ILE 169 HB -0.00 0.00 0.02 -0.04 1.89 1.86 2j6xA1 ILE 169 HG12 -0.01 -0.01 -0.33 -0.04 1.49 1.10 2j6xA1 ILE 169 HG13 -0.01 0.01 -0.12 -0.04 1.21 1.05 2j6xA1 ILE 169 HG23 0.03 -0.02 -0.19 -0.04 0.93 0.71 2j6xA1 ILE 169 HD13 0.01 0.02 -0.09 -0.04 0.88 0.78 2j6xA1 ILE 170 H 0.06 0.85 0.27 -0.55 8.25 8.88 2j6xA1 ILE 170 HA 0.08 0.21 0.95 -0.75 4.18 4.67 2j6xA1 ILE 170 HB -0.15 -0.13 0.03 -0.04 1.89 1.60 2j6xA1 ILE 170 HG12 0.09 0.03 -0.24 -0.04 1.49 1.33 2j6xA1 ILE 170 HG13 0.13 -0.00 -0.46 -0.04 1.21 0.84 2j6xA1 ILE 170 HG23 -0.54 -0.02 -0.27 -0.04 0.93 0.06 2j6xA1 ILE 170 HD13 0.11 -0.01 -0.32 -0.04 0.88 0.62 2j6xA1 LEU 171 H 0.02 0.75 0.23 -0.55 8.37 8.82 2j6xA1 LEU 171 HA -0.03 0.25 1.04 -0.75 4.35 4.85 2j6xA1 LEU 171 HB2 0.02 0.02 -0.01 -0.04 1.64 1.63 2j6xA1 LEU 171 HB3 0.02 0.03 0.16 -0.04 1.64 1.82 2j6xA1 LEU 171 HG 0.03 -0.04 -0.50 -0.04 1.64 1.09 2j6xA1 LEU 171 HD13 0.05 0.03 -0.14 -0.04 0.93 0.83 2j6xA1 LEU 171 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 2j6xA1 THR 172 H -0.12 0.58 0.19 -0.55 8.28 8.38 2j6xA1 THR 172 HA -0.06 0.09 0.74 -0.75 4.39 4.40 2j6xA1 THR 172 HB -0.22 0.04 0.05 -0.04 4.32 4.15 2j6xA1 THR 172 HG23 0.14 -0.04 -0.17 -0.04 1.22 1.11 2j6xA1 ALA 173 H 0.07 0.46 0.29 -0.55 8.40 8.67 2j6xA1 ALA 173 HA 0.11 0.20 0.75 -0.75 4.34 4.64 2j6xA1 ALA 173 HB3 0.05 0.03 -0.06 -0.04 1.41 1.40 2j6xA1 ASP 174 H 0.12 0.06 0.04 -0.55 8.40 8.07 2j6xA1 ASP 174 HA 0.04 0.20 0.64 -0.75 4.63 4.76 2j6xA1 ASP 174 HB2 0.05 0.00 0.21 -0.04 2.71 2.93 2j6xA1 ASP 174 HB3 0.07 0.10 0.18 -0.04 2.70 3.01 2j6xA1 SER 175 H 0.07 0.22 -0.70 -0.55 8.46 7.49 2j6xA1 SER 175 HA -0.11 0.26 0.59 -0.75 4.49 4.47 2j6xA1 SER 175 HB2 0.23 -0.17 -0.33 -0.04 3.95 3.65 2j6xA1 SER 175 HB3 0.10 0.10 -0.13 -0.04 3.93 3.96 2j6xA1 THR 176 H -0.01 0.13 -0.07 -0.55 8.28 7.79 2j6xA1 THR 176 HA -0.01 0.17 0.28 -0.75 4.39 4.07 2j6xA1 THR 176 HB -0.01 -0.03 0.17 -0.04 4.32 4.41 2j6xA1 THR 176 HG23 0.02 0.09 0.16 -0.04 1.22 1.45 2j6xA1 VAL 177 H -0.06 0.12 -0.18 -0.55 8.24 7.57 2j6xA1 VAL 177 HA -0.02 0.14 0.21 -0.75 4.13 3.70 2j6xA1 VAL 177 HB -0.06 -0.00 0.02 -0.04 2.12 2.04 2j6xA1 VAL 177 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.86 2j6xA1 VAL 177 HG23 -0.05 -0.01 -0.14 -0.04 0.95 0.71 2j6xA1 SER 178 H -0.14 0.08 0.03 -0.55 8.46 7.88 2j6xA1 SER 178 HA -0.80 0.03 0.40 -0.75 4.49 3.37 2j6xA1 SER 178 HB2 -0.40 -0.09 0.09 -0.04 3.95 3.51 2j6xA1 SER 178 HB3 -0.18 0.00 0.07 -0.04 3.93 3.78 2j6xA1 GLY 179 H -0.39 0.13 0.23 -0.55 8.43 7.85 2j6xA1 GLY 179 HA2 -0.12 0.05 0.57 -0.51 4.01 4.00 2j6xA1 GLY 179 HA3 -0.15 0.27 0.42 -0.51 4.01 4.04 2j6xA1 ASN 180 H -0.06 0.14 0.10 -0.55 8.53 8.17 2j6xA1 ASN 180 HA -0.06 0.20 0.70 -0.75 4.76 4.84 2j6xA1 ASN 180 HB2 -0.07 0.02 0.10 -0.04 2.88 2.90 2j6xA1 ASN 180 HB3 -0.05 0.10 0.07 -0.04 2.79 2.87 2j6xA1 ASN 180 HD21 -0.23 -0.05 0.14 -0.04 7.03 6.84 2j6xA1 ASN 180 HD22 -0.13 0.08 0.13 -0.04 7.74 7.78 2j6xA1 ARG 181 H -0.05 0.35 0.03 -0.55 8.46 8.24 2j6xA1 ARG 181 HA -0.05 0.22 0.50 -0.75 4.34 4.25 2j6xA1 ARG 181 HB2 -0.03 0.00 0.14 -0.04 1.90 1.98 2j6xA1 ARG 181 HB3 -0.06 0.00 -0.04 -0.04 1.80 1.67 2j6xA1 ARG 181 HG2 -0.10 0.01 -0.25 -0.04 1.67 1.30 2j6xA1 ARG 181 HG3 -0.10 -0.10 -0.46 -0.04 1.67 0.97 2j6xA1 ARG 181 HD2 -0.10 0.02 0.01 -0.04 3.22 3.11 2j6xA1 ARG 181 HD3 -0.13 0.00 -0.02 -0.04 3.22 3.04 2j6xA1 ASP 182 H -0.05 0.33 0.29 -0.55 8.40 8.43 2j6xA1 ASP 182 HA -0.01 0.04 0.23 -0.75 4.63 4.13 2j6xA1 ASP 182 HB2 -0.03 0.15 0.15 -0.04 2.71 2.94 2j6xA1 ASP 182 HB3 -0.01 0.02 0.01 -0.04 2.70 2.67 2j6xA1 ARG 183 H -0.01 0.17 -0.13 -0.55 8.46 7.94 2j6xA1 ARG 183 HA 0.04 0.08 0.40 -0.75 4.34 4.11 2j6xA1 ARG 183 HB2 -0.02 0.07 0.01 -0.04 1.90 1.91 2j6xA1 ARG 183 HB3 -0.00 0.02 -0.00 -0.04 1.80 1.77 2j6xA1 ARG 183 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 2j6xA1 ARG 183 HG3 -0.02 -0.03 0.08 -0.04 1.67 1.66 2j6xA1 ARG 183 HD2 -0.05 0.13 0.05 -0.04 3.22 3.32 2j6xA1 ARG 183 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 2j6xA1 ASP 184 H 0.04 0.19 -0.22 -0.55 8.40 7.86 2j6xA1 ASP 184 HA 0.17 0.03 0.21 -0.75 4.63 4.28 2j6xA1 ASP 184 HB2 0.11 0.12 0.11 -0.04 2.71 3.01 2j6xA1 ASP 184 HB3 0.27 0.05 -0.00 -0.04 2.70 2.98 2j6xA1 VAL 185 H 0.06 0.32 -0.13 -0.55 8.24 7.94 2j6xA1 VAL 185 HA 0.07 0.10 0.59 -0.75 4.13 4.13 2j6xA1 VAL 185 HB 0.02 0.03 0.06 -0.04 2.12 2.20 2j6xA1 VAL 185 HG13 0.02 0.00 -0.09 -0.04 0.97 0.86 2j6xA1 VAL 185 HG23 0.02 0.02 -0.02 -0.04 0.95 0.93 2j6xA1 LYS 186 H 0.05 0.56 -0.09 -0.55 8.42 8.39 2j6xA1 LYS 186 HA 0.05 0.04 0.38 -0.75 4.32 4.03 2j6xA1 LYS 186 HB2 0.06 0.06 0.20 -0.04 1.87 2.15 2j6xA1 LYS 186 HB3 0.06 -0.03 -0.01 -0.04 1.79 1.77 2j6xA1 LYS 186 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 2j6xA1 LYS 186 HG3 0.03 -0.01 0.06 -0.04 1.46 1.49 2j6xA1 LYS 186 HD2 0.03 -0.03 -0.11 -0.04 1.69 1.54 2j6xA1 LYS 186 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.64 2j6xA1 LYS 186 HE2 0.01 0.01 -0.01 -0.04 2.99 2.96 2j6xA1 LYS 186 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.88 2j6xA1 ASN 187 H 0.11 0.72 -0.00 -0.55 8.53 8.82 2j6xA1 ASN 187 HA 0.14 0.07 0.52 -0.75 4.76 4.74 2j6xA1 ASN 187 HB2 0.18 0.02 -0.01 -0.04 2.88 3.03 2j6xA1 ASN 187 HB3 0.24 -0.10 0.03 -0.04 2.79 2.92 2j6xA1 ASN 187 HD21 0.05 -0.05 -0.05 -0.04 7.03 6.93 2j6xA1 ASN 187 HD22 0.03 -0.05 -0.16 -0.04 7.74 7.52 2j6xA1 LYS 188 H 0.11 0.26 -0.84 -0.55 8.42 7.39 2j6xA1 LYS 188 HA 0.09 0.05 0.31 -0.75 4.32 4.02 2j6xA1 LYS 188 HB2 0.07 0.06 0.01 -0.04 1.87 1.96 2j6xA1 LYS 188 HB3 0.04 -0.07 0.15 -0.04 1.79 1.87 2j6xA1 LYS 188 HG2 0.04 -0.01 0.05 -0.04 1.46 1.50 2j6xA1 LYS 188 HG3 0.06 0.14 -0.17 -0.04 1.46 1.45 2j6xA1 LYS 188 HD2 0.04 -0.01 -0.06 -0.04 1.69 1.62 2j6xA1 LYS 188 HD3 0.03 -0.05 0.00 -0.04 1.68 1.62 2j6xA1 LYS 188 HE2 0.02 -0.06 0.00 -0.04 2.99 2.91 2j6xA1 LYS 188 HE3 0.03 0.02 0.02 -0.04 2.99 3.01 2j6xA1 PHE 189 H 0.27 0.41 -0.10 -0.55 8.34 8.36 2j6xA1 PHE 189 HA 0.05 0.06 0.35 -0.75 4.62 4.33 2j6xA1 PHE 189 HB2 0.10 -0.03 -0.04 -0.04 3.15 3.14 2j6xA1 PHE 189 HB3 0.11 -0.04 0.06 -0.04 3.06 3.16 2j6xA1 PHE 189 HD2 0.11 -0.03 -0.17 -0.04 7.28 7.16 2j6xA1 PHE 189 HE2 -0.41 -0.05 -0.16 -0.04 7.38 6.72 2j6xA1 PHE 189 HZ -0.34 -0.06 -0.09 -0.04 7.32 6.79 2j6xA1 VAL 190 H -0.47 0.22 0.13 -0.55 8.24 7.57 2j6xA1 VAL 190 HA -0.36 0.11 0.76 -0.75 4.13 3.88 2j6xA1 VAL 190 HB -0.15 0.07 -0.02 -0.04 2.12 1.98 2j6xA1 VAL 190 HG13 -0.17 0.01 0.03 -0.04 0.97 0.79 2j6xA1 VAL 190 HG23 -0.17 0.01 -0.15 -0.04 0.95 0.60 2j6xA1 TYR 191 H -0.35 0.11 0.00 -0.55 8.29 7.50 2j6xA1 TYR 191 HA -0.70 0.09 0.48 -0.75 4.56 3.68 2j6xA1 TYR 191 HB2 -0.33 0.03 0.01 -0.04 3.06 2.73 2j6xA1 TYR 191 HB3 -0.23 -0.09 0.07 -0.04 2.98 2.69 2j6xA1 TYR 191 HD2 -0.21 0.06 -0.07 -0.04 7.15 6.89 2j6xA1 TYR 191 HE2 0.09 0.04 -0.08 -0.04 6.85 6.85 2j6xA1 PRO 192 HA -0.37 0.17 0.39 -0.51 4.44 4.12 2j6xA1 PRO 192 HB2 -0.64 0.05 -0.01 -0.04 2.28 1.65 2j6xA1 PRO 192 HB3 -0.43 0.07 0.01 -0.04 2.02 1.63 2j6xA1 PRO 192 HG2 -2.42 -0.01 -0.00 -0.04 2.03 -0.44 2j6xA1 PRO 192 HG3 -0.97 0.04 0.03 -0.04 2.03 1.10 2j6xA1 PRO 192 HD2 -1.69 -0.05 0.16 -0.04 3.68 2.06 2j6xA1 PRO 192 HD3 -0.83 0.14 0.26 -0.04 3.65 3.18 2j6xA1 PHE 193 H -1.10 -0.03 -0.08 -0.55 8.34 6.58 2j6xA1 PHE 193 HA -0.09 0.22 0.76 -0.75 4.62 4.75 2j6xA1 PHE 193 HB2 -0.11 -0.02 0.10 -0.04 3.15 3.08 2j6xA1 PHE 193 HB3 -0.03 -0.01 0.22 -0.04 3.06 3.19 2j6xA1 PHE 193 HD2 -0.27 -0.00 -0.03 -0.04 7.28 6.93 2j6xA1 PHE 193 HE2 -0.17 0.01 -0.26 -0.04 7.38 6.92 2j6xA1 PHE 193 HZ 0.06 0.11 -0.04 -0.04 7.32 7.40 2j6xA1 GLY 194 H 0.21 0.09 0.16 -0.55 8.43 8.35 2j6xA1 GLY 194 HA2 0.15 0.21 0.82 -0.51 4.01 4.68 2j6xA1 GLY 194 HA3 0.11 0.00 0.36 -0.51 4.01 3.98 2j6xA1 MET 195 H 0.10 0.16 0.01 -0.55 8.47 8.19 2j6xA1 MET 195 HA 0.13 0.45 0.75 -0.75 4.52 5.09 2j6xA1 MET 195 HB2 0.13 -0.02 0.11 -0.04 2.15 2.34 2j6xA1 MET 195 HB3 0.16 -0.02 0.08 -0.04 2.03 2.21 2j6xA1 MET 195 HG2 0.20 0.27 -0.11 -0.04 2.63 2.95 2j6xA1 MET 195 HG3 0.15 -0.09 -0.51 -0.04 2.56 2.07 2j6xA1 MET 195 HE3 0.16 0.01 -0.13 -0.04 2.10 2.10 2j6xA1 PRO 196 HA 0.04 0.05 0.33 -0.51 4.44 4.34 2j6xA1 PRO 196 HB2 0.05 -0.06 -0.07 -0.04 2.28 2.16 2j6xA1 PRO 196 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 2j6xA1 PRO 196 HG2 0.03 0.08 -0.21 -0.04 2.03 1.89 2j6xA1 PRO 196 HG3 0.04 -0.00 -0.01 -0.04 2.03 2.02 2j6xA1 PRO 196 HD2 0.07 0.39 -0.06 -0.04 3.68 4.03 2j6xA1 PRO 196 HD3 0.09 0.12 -0.35 -0.04 3.65 3.47 2j6xA1 ILE 197 H 0.07 0.27 -0.22 -0.55 8.25 7.82 2j6xA1 ILE 197 HA 0.11 -0.01 0.38 -0.75 4.18 3.91 2j6xA1 ILE 197 HB 0.07 0.29 0.12 -0.04 1.89 2.33 2j6xA1 ILE 197 HG12 0.23 -0.21 0.06 -0.04 1.49 1.52 2j6xA1 ILE 197 HG13 0.11 0.10 0.06 -0.04 1.21 1.44 2j6xA1 ILE 197 HG23 0.21 -0.00 -0.03 -0.04 0.93 1.07 2j6xA1 ILE 197 HD13 0.12 -0.00 -0.07 -0.04 0.88 0.89 2j6xA1 VAL 198 H 0.06 0.22 -0.19 -0.55 8.24 7.78 2j6xA1 VAL 198 HA 0.25 0.26 0.95 -0.75 4.13 4.84 2j6xA1 VAL 198 HB 0.14 -0.06 0.06 -0.04 2.12 2.22 2j6xA1 VAL 198 HG13 -0.05 0.02 -0.12 -0.04 0.97 0.78 2j6xA1 VAL 198 HG23 0.04 0.01 -0.13 -0.04 0.95 0.82 2j6xA1 GLN 199 H 0.02 0.33 -0.02 -0.55 8.47 8.25 2j6xA1 GLN 199 HA 0.03 0.02 0.40 -0.75 4.36 4.05 2j6xA1 GLN 199 HB2 0.03 0.02 0.06 -0.04 2.15 2.21 2j6xA1 GLN 199 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 2j6xA1 GLN 199 HG2 0.00 -0.01 -0.03 -0.04 2.40 2.32 2j6xA1 GLN 199 HG3 -0.03 0.03 -0.24 -0.04 2.39 2.11 2j6xA1 GLN 199 HE21 0.01 -0.07 0.05 -0.04 6.97 6.92 2j6xA1 GLN 199 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.66 2j6xA1 ARG 200 H -0.25 0.17 -0.25 -0.55 8.46 7.58 2j6xA1 ARG 200 HA -0.14 0.10 0.36 -0.75 4.34 3.91 2j6xA1 ARG 200 HB2 -0.22 0.01 0.11 -0.04 1.90 1.75 2j6xA1 ARG 200 HB3 -0.21 -0.02 0.06 -0.04 1.80 1.59 2j6xA1 ARG 200 HG2 -0.79 0.01 -0.06 -0.04 1.67 0.78 2j6xA1 ARG 200 HG3 -1.16 0.03 -0.22 -0.04 1.67 0.28 2j6xA1 ARG 200 HD2 -0.19 -0.01 -0.02 -0.04 3.22 2.96 2j6xA1 ARG 200 HD3 -0.17 -0.03 -0.00 -0.04 3.22 2.98 2j6xA1 TYR 201 H -0.19 0.38 -0.49 -0.55 8.29 7.44 2j6xA1 TYR 201 HA 0.00 0.18 0.83 -0.75 4.56 4.82 2j6xA1 TYR 201 HB2 0.01 0.07 0.01 -0.04 3.06 3.11 2j6xA1 TYR 201 HB3 -0.00 -0.08 0.09 -0.04 2.98 2.95 2j6xA1 TYR 201 HD2 -0.01 0.00 -0.03 -0.04 7.15 7.07 2j6xA1 TYR 201 HE2 -0.02 0.08 0.01 -0.04 6.85 6.87 2j6xA1 LEU 202 H 0.05 0.35 -0.12 -0.55 8.37 8.10 2j6xA1 LEU 202 HA 0.09 -0.07 0.31 -0.75 4.35 3.92 2j6xA1 LEU 202 HB2 0.03 0.01 0.09 -0.04 1.64 1.74 2j6xA1 LEU 202 HB3 0.05 0.07 -0.27 -0.04 1.64 1.45 2j6xA1 LEU 202 HG 0.06 0.14 0.12 -0.04 1.64 1.92 2j6xA1 LEU 202 HD13 0.06 0.01 0.07 -0.04 0.93 1.02 2j6xA1 LEU 202 HD23 0.14 -0.03 -0.10 -0.04 0.89 0.85 2j6xA1 ARG 203 H 0.05 0.14 0.14 -0.55 8.46 8.24 2j6xA1 ARG 203 HA 0.03 0.20 0.82 -0.75 4.34 4.64 2j6xA1 ARG 203 HB2 0.03 -0.16 0.06 -0.04 1.90 1.79 2j6xA1 ARG 203 HB3 0.02 -0.00 0.02 -0.04 1.80 1.80 2j6xA1 ARG 203 HG2 0.04 0.17 -0.37 -0.04 1.67 1.48 2j6xA1 ARG 203 HG3 0.06 0.32 -0.12 -0.04 1.67 1.89 2j6xA1 ARG 203 HD2 0.03 -0.15 -0.11 -0.04 3.22 2.95 2j6xA1 ARG 203 HD3 0.02 -0.07 -0.04 -0.04 3.22 3.09 2j6xA1 GLY 204 H 0.01 0.25 0.11 -0.55 8.43 8.26 2j6xA1 GLY 204 HA2 0.01 0.11 0.35 -0.51 4.01 3.97 2j6xA1 GLY 204 HA3 0.01 0.01 0.35 -0.51 4.01 3.87 2j6xA1 THR 205 H 0.01 0.15 0.29 -0.55 8.28 8.17 2j6xA1 THR 205 HA 0.00 0.15 0.52 -0.75 4.39 4.30 2j6xA1 THR 205 HB -0.01 0.06 0.18 -0.04 4.32 4.51 2j6xA1 THR 205 HG23 -0.00 -0.01 0.09 -0.04 1.22 1.25 2j6xA1 ALA 206 H 0.01 0.23 -0.21 -0.55 8.40 7.88 2j6xA1 ALA 206 HA 0.00 0.15 0.49 -0.75 4.34 4.23 2j6xA1 ALA 206 HB3 0.04 -0.02 0.03 -0.04 1.41 1.42 2j6xA1 GLU 207 H 0.01 0.25 -0.78 -0.55 8.60 7.54 2j6xA1 GLU 207 HA 0.02 0.02 0.32 -0.75 4.29 3.89 2j6xA1 GLU 207 HB2 0.01 0.21 0.02 -0.04 2.09 2.29 2j6xA1 GLU 207 HB3 0.01 0.02 -0.09 -0.04 1.99 1.88 2j6xA1 GLU 207 HG2 0.02 0.01 -0.35 -0.04 2.34 1.98 2j6xA1 GLU 207 HG3 0.01 -0.13 -0.02 -0.04 2.34 2.17 2j6xA1 GLY 208 H 0.02 0.13 0.15 -0.55 8.43 8.18 2j6xA1 GLY 208 HA2 0.01 0.00 0.28 -0.51 4.01 3.80 2j6xA1 GLY 208 HA3 0.01 0.07 0.36 -0.51 4.01 3.93 2j6xA1 MET 209 H 0.02 0.20 -0.22 -0.55 8.47 7.92 2j6xA1 MET 209 HA -0.01 0.06 0.28 -0.75 4.52 4.09 2j6xA1 MET 209 HB2 0.00 0.14 -0.07 -0.04 2.15 2.19 2j6xA1 MET 209 HB3 0.03 -0.06 -0.02 -0.04 2.03 1.94 2j6xA1 MET 209 HG2 -0.07 0.04 -0.08 -0.04 2.63 2.48 2j6xA1 MET 209 HG3 -0.06 0.04 -0.13 -0.04 2.56 2.37 2j6xA1 MET 209 HE3 -0.05 0.03 -0.16 -0.04 2.10 1.88 2j6xA1 SER 210 H -0.04 0.10 0.14 -0.55 8.46 8.11 2j6xA1 SER 210 HA 0.03 0.19 0.37 -0.75 4.49 4.32 2j6xA1 SER 210 HB2 0.08 0.00 0.20 -0.04 3.95 4.19 2j6xA1 SER 210 HB3 0.04 0.21 0.01 -0.04 3.93 4.15 2j6xA1 LEU 211 H -0.08 0.33 0.09 -0.55 8.37 8.17 2j6xA1 LEU 211 HA -0.26 0.07 0.51 -0.75 4.35 3.91 2j6xA1 LEU 211 HB2 -0.83 0.04 0.03 -0.04 1.64 0.84 2j6xA1 LEU 211 HB3 -0.34 -0.00 0.07 -0.04 1.64 1.33 2j6xA1 LEU 211 HG -0.51 0.13 -0.02 -0.04 1.64 1.20 2j6xA1 LEU 211 HD13 -0.77 -0.01 -0.13 -0.04 0.93 -0.03 2j6xA1 LEU 211 HD23 -0.10 0.01 -0.10 -0.04 0.89 0.66 2j6xA1 ASN 212 H -0.05 0.09 -0.37 -0.55 8.53 7.66 2j6xA1 ASN 212 HA 0.02 0.12 0.51 -0.75 4.76 4.66 2j6xA1 ASN 212 HB2 -0.02 0.02 0.01 -0.04 2.88 2.85 2j6xA1 ASN 212 HB3 -0.02 0.08 0.06 -0.04 2.79 2.87 2j6xA1 ASN 212 HD21 -0.05 0.57 0.11 -0.04 7.03 7.61 2j6xA1 ASN 212 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.70 2j6xA1 ASN 213 H -0.09 0.28 -0.27 -0.55 8.53 7.90 2j6xA1 ASN 213 HA -0.01 0.20 0.83 -0.75 4.76 5.02 2j6xA1 ASN 213 HB2 -0.02 0.02 0.12 -0.04 2.88 2.95 2j6xA1 ASN 213 HB3 -0.02 0.06 -0.20 -0.04 2.79 2.59 2j6xA1 ASN 213 HD21 -0.03 0.09 -0.13 -0.04 7.03 6.92 2j6xA1 ASN 213 HD22 -0.03 0.02 -0.02 -0.04 7.74 7.67 2j6xA1 ILE 214 H -0.29 0.21 -0.12 -0.55 8.25 7.50 2j6xA1 ILE 214 HA -0.25 0.07 0.20 -0.75 4.18 3.44 2j6xA1 ILE 214 HB -0.37 0.15 0.14 -0.04 1.89 1.77 2j6xA1 ILE 214 HG12 -0.34 -0.00 -0.02 -0.04 1.49 1.09 2j6xA1 ILE 214 HG13 -0.35 -0.01 -0.17 -0.04 1.21 0.63 2j6xA1 ILE 214 HG23 -1.09 0.02 -0.11 -0.04 0.93 -0.30 2j6xA1 ILE 214 HD13 -0.78 -0.01 -0.13 -0.04 0.88 -0.07 2j6xA1 TYR 215 H -0.39 0.05 -0.28 -0.55 8.29 7.12 2j6xA1 TYR 215 HA -0.32 0.17 0.30 -0.75 4.56 3.95 2j6xA1 TYR 215 HB2 -0.12 -0.08 0.00 -0.04 3.06 2.82 2j6xA1 TYR 215 HB3 -0.17 0.10 -0.26 -0.04 2.98 2.61 2j6xA1 TYR 215 HD2 -0.23 0.14 -0.08 -0.04 7.15 6.93 2j6xA1 TYR 215 HE2 -0.08 0.03 -0.05 -0.04 6.85 6.71 2j6xA1 GLY 216 H 0.02 -0.00 -0.15 -0.55 8.43 7.75 2j6xA1 GLY 216 HA2 -0.01 0.09 0.37 -0.51 4.01 3.95 2j6xA1 GLY 216 HA3 -0.01 -0.02 0.28 -0.51 4.01 3.75 2j6xA1 ALA 217 H -0.07 0.34 -0.14 -0.55 8.40 7.98 2j6xA1 ALA 217 HA -0.03 0.03 0.49 -0.75 4.34 4.09 2j6xA1 ALA 217 HB3 -0.05 -0.03 -0.06 -0.04 1.41 1.23 2j6xA1 SER 218 H -0.12 0.34 -0.33 -0.55 8.46 7.81 2j6xA1 SER 218 HA -0.02 -0.15 0.60 -0.75 4.49 4.16 2j6xA1 SER 218 HB2 -0.17 0.17 0.07 -0.04 3.95 3.98 2j6xA1 SER 218 HB3 -0.03 0.09 0.13 -0.04 3.93 4.08 2j6xA1 LYS 219 H 0.01 0.58 0.13 -0.55 8.42 8.59 2j6xA1 LYS 219 HA 0.00 0.00 0.32 -0.75 4.32 3.89 2j6xA1 LYS 219 HB2 0.02 -0.04 -0.57 -0.04 1.87 1.23 2j6xA1 LYS 219 HB3 0.03 -0.02 -0.11 -0.04 1.79 1.65 2j6xA1 LYS 219 HG2 0.01 -0.09 -0.56 -0.04 1.46 0.79 2j6xA1 LYS 219 HG3 0.01 -0.03 -0.17 -0.04 1.46 1.23 2j6xA1 LYS 219 HD2 0.01 0.16 -0.23 -0.04 1.69 1.59 2j6xA1 LYS 219 HD3 0.02 -0.08 -0.21 -0.04 1.68 1.37 2j6xA1 LYS 219 HE2 0.01 0.17 -0.25 -0.04 2.99 2.87 2j6xA1 LYS 219 HE3 0.01 -0.01 -0.10 -0.04 2.99 2.85 2j6xA1 GLN 220 H -0.00 0.14 0.20 -0.55 8.47 8.26 2j6xA1 GLN 220 HA -0.00 0.15 0.77 -0.75 4.36 4.52 2j6xA1 GLN 220 HB2 -0.01 -0.06 0.16 -0.04 2.15 2.21 2j6xA1 GLN 220 HB3 -0.01 -0.05 0.01 -0.04 2.02 1.93 2j6xA1 GLN 220 HG2 -0.01 -0.10 0.02 -0.04 2.40 2.27 2j6xA1 GLN 220 HG3 -0.01 0.17 -0.00 -0.04 2.39 2.51 2j6xA1 GLN 220 HE21 -0.02 0.17 0.11 -0.04 6.97 7.18 2j6xA1 GLN 220 HE22 -0.02 0.60 0.10 -0.04 7.69 8.33 2j6xA1 LYS 221 H 0.00 0.05 -0.05 -0.55 8.42 7.88 2j6xA1 LYS 221 HA 0.00 0.19 0.35 -0.75 4.32 4.11 2j6xA1 LYS 221 HB2 -0.00 -0.01 0.07 -0.04 1.87 1.88 2j6xA1 LYS 221 HB3 0.00 -0.02 0.14 -0.04 1.79 1.88 2j6xA1 LYS 221 HG2 0.00 -0.01 0.00 -0.04 1.46 1.41 2j6xA1 LYS 221 HG3 -0.00 0.03 -0.01 -0.04 1.46 1.44 2j6xA1 LYS 221 HD2 -0.00 0.00 0.01 -0.04 1.69 1.66 2j6xA1 LYS 221 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.65 2j6xA1 LYS 221 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.95 2j6xA1 LYS 221 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 2j6xA1 ILE 222 H 0.01 0.48 -0.30 -0.55 8.25 7.88 2j6xA1 ILE 222 HA 0.02 -0.01 0.51 -0.75 4.18 3.93 2j6xA1 ILE 222 HB 0.02 0.05 0.07 -0.04 1.89 1.98 2j6xA1 ILE 222 HG12 0.03 -0.08 -0.08 -0.04 1.49 1.32 2j6xA1 ILE 222 HG13 0.02 0.04 -0.30 -0.04 1.21 0.93 2j6xA1 ILE 222 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.80 2j6xA1 ILE 222 HD13 0.05 0.01 0.04 -0.04 0.88 0.94 2j6xA1 SER 223 H 0.01 0.08 0.22 -0.55 8.46 8.23 2j6xA1 SER 223 HA 0.01 0.25 0.68 -0.75 4.49 4.68 2j6xA1 SER 223 HB2 0.00 0.05 0.16 -0.04 3.95 4.13 2j6xA1 SER 223 HB3 0.00 0.13 -0.07 -0.04 3.93 3.95 2j6xA1 PRO 224 HA 0.01 0.08 0.55 -0.51 4.44 4.58 2j6xA1 PRO 224 HB2 0.01 0.06 0.02 -0.04 2.28 2.33 2j6xA1 PRO 224 HB3 0.01 0.13 0.08 -0.04 2.02 2.20 2j6xA1 PRO 224 HG2 0.01 0.09 0.06 -0.04 2.03 2.15 2j6xA1 PRO 224 HG3 0.01 0.05 0.04 -0.04 2.03 2.08 2j6xA1 PRO 224 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 2j6xA1 PRO 224 HD3 0.00 0.16 0.19 -0.04 3.65 3.97 2j6xA1 ARG 225 H 0.00 0.13 -0.22 -0.55 8.46 7.82 2j6xA1 ARG 225 HA 0.00 0.16 0.49 -0.75 4.34 4.24 2j6xA1 ARG 225 HB2 0.00 0.06 0.09 -0.04 1.90 2.01 2j6xA1 ARG 225 HB3 0.00 0.03 0.08 -0.04 1.80 1.88 2j6xA1 ARG 225 HG2 0.00 -0.10 -0.01 -0.04 1.67 1.52 2j6xA1 ARG 225 HG3 0.00 0.02 -0.21 -0.04 1.67 1.45 2j6xA1 ARG 225 HD2 0.00 0.02 -0.02 -0.04 3.22 3.18 2j6xA1 ARG 225 HD3 0.00 0.02 0.00 -0.04 3.22 3.21 2j6xA1 ASP 226 H 0.01 0.26 -0.35 -0.55 8.40 7.78 2j6xA1 ASP 226 HA 0.00 0.07 0.49 -0.75 4.63 4.44 2j6xA1 ASP 226 HB2 0.01 0.21 0.16 -0.04 2.71 3.06 2j6xA1 ASP 226 HB3 0.02 -0.00 -0.01 -0.04 2.70 2.66 2j6xA1 ILE 227 H 0.01 0.22 -0.16 -0.55 8.25 7.77 2j6xA1 ILE 227 HA 0.01 -0.00 0.39 -0.75 4.18 3.82 2j6xA1 ILE 227 HB 0.01 0.15 0.17 -0.04 1.89 2.18 2j6xA1 ILE 227 HG12 0.02 -0.02 -0.03 -0.04 1.49 1.42 2j6xA1 ILE 227 HG13 0.02 -0.06 -0.00 -0.04 1.21 1.12 2j6xA1 ILE 227 HG23 0.00 0.05 -0.22 -0.04 0.93 0.72 2j6xA1 ILE 227 HD13 0.02 -0.01 -0.03 -0.04 0.88 0.82 2j6xA1 GLU 228 H 0.00 0.35 -0.05 -0.55 8.60 8.35 2j6xA1 GLU 228 HA -0.00 0.24 0.53 -0.75 4.29 4.30 2j6xA1 GLU 228 HB2 0.00 0.04 0.20 -0.04 2.09 2.29 2j6xA1 GLU 228 HB3 0.00 -0.04 0.11 -0.04 1.99 2.03 2j6xA1 GLU 228 HG2 -0.00 -0.06 -0.01 -0.04 2.34 2.23 2j6xA1 GLU 228 HG3 -0.00 0.20 0.07 -0.04 2.34 2.57 2j6xA1 GLU 229 H 0.00 0.58 -0.10 -0.55 8.60 8.54 2j6xA1 GLU 229 HA 0.01 0.02 0.40 -0.75 4.29 3.97 2j6xA1 GLU 229 HB2 0.00 0.06 0.20 -0.04 2.09 2.31 2j6xA1 GLU 229 HB3 -0.00 -0.06 -0.06 -0.04 1.99 1.82 2j6xA1 GLU 229 HG2 0.00 -0.03 0.04 -0.04 2.34 2.30 2j6xA1 GLU 229 HG3 0.00 0.08 0.08 -0.04 2.34 2.46 2j6xA1 ILE 230 H 0.01 0.51 -0.21 -0.55 8.25 8.00 2j6xA1 ILE 230 HA 0.02 -0.04 0.37 -0.75 4.18 3.78 2j6xA1 ILE 230 HB 0.01 0.12 0.15 -0.04 1.89 2.13 2j6xA1 ILE 230 HG12 0.00 0.15 0.10 -0.04 1.49 1.70 2j6xA1 ILE 230 HG13 0.01 -0.09 -0.04 -0.04 1.21 1.05 2j6xA1 ILE 230 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.72 2j6xA1 ILE 230 HD13 -0.00 -0.03 -0.03 -0.04 0.88 0.77 2j6xA1 ALA 231 H 0.00 0.58 -0.08 -0.55 8.40 8.36 2j6xA1 ALA 231 HA -0.02 -0.00 0.40 -0.75 4.34 3.97 2j6xA1 ALA 231 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 2j6xA1 ALA 232 H 0.01 0.58 -0.17 -0.55 8.40 8.28 2j6xA1 ALA 232 HA -0.01 0.02 0.39 -0.75 4.34 3.98 2j6xA1 ALA 232 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 2j6xA1 HIS 233 H 0.10 0.51 -0.07 -0.55 8.41 8.41 2j6xA1 HIS 233 HA -0.03 0.01 0.42 -0.75 4.63 4.29 2j6xA1 HIS 233 HB2 -0.03 -0.05 0.10 -0.04 3.26 3.25 2j6xA1 HIS 233 HB3 -0.03 0.02 0.15 -0.04 3.20 3.29 2j6xA1 HIS 233 HD2 -0.06 -0.01 -0.15 -0.04 6.97 6.70 2j6xA1 HIS 233 HE1 -0.04 -0.05 -0.01 -0.04 7.75 7.61 2j6xA1 SER 234 H 0.05 0.56 0.02 -0.55 8.46 8.55 2j6xA1 SER 234 HA -0.09 0.02 0.40 -0.75 4.49 4.07 2j6xA1 SER 234 HB2 -0.03 -0.05 -0.01 -0.04 3.95 3.82 2j6xA1 SER 234 HB3 0.02 -0.09 0.06 -0.04 3.93 3.88 2j6xA1 GLY 235 H -0.03 0.55 -0.01 -0.55 8.43 8.39 2j6xA1 GLY 235 HA2 -0.04 0.06 0.30 -0.51 4.01 3.82 2j6xA1 GLY 235 HA3 -0.05 0.05 0.51 -0.51 4.01 4.00 2j6xA1 LEU 236 H -0.04 -0.08 -0.54 -0.55 8.37 7.16 2j6xA1 LEU 236 HA -0.03 0.23 0.74 -0.75 4.35 4.54 2j6xA1 LEU 236 HB2 -0.03 -0.15 -0.16 -0.04 1.64 1.26 2j6xA1 LEU 236 HB3 -0.03 0.03 -0.22 -0.04 1.64 1.38 2j6xA1 LEU 236 HG -0.03 0.06 -0.21 -0.04 1.64 1.42 2j6xA1 LEU 236 HD13 -0.01 -0.04 -0.26 -0.04 0.93 0.57 2j6xA1 LEU 236 HD23 0.01 0.03 -0.03 -0.04 0.89 0.86 2j6xA1 PRO 237 HA -0.13 0.07 0.52 -0.51 4.44 4.39 2j6xA1 PRO 237 HB2 -0.26 -0.09 -0.01 -0.04 2.28 1.88 2j6xA1 PRO 237 HB3 -0.19 0.05 0.09 -0.04 2.02 1.93 2j6xA1 PRO 237 HG2 -0.05 0.13 0.20 -0.04 2.03 2.27 2j6xA1 PRO 237 HG3 -0.05 0.04 0.13 -0.04 2.03 2.11 2j6xA1 PRO 237 HD2 -0.03 0.29 0.24 -0.04 3.68 4.14 2j6xA1 PRO 237 HD3 -0.03 0.18 0.20 -0.04 3.65 3.96 2j6xA1 VAL 238 H -0.16 0.15 0.28 -0.55 8.24 7.96 2j6xA1 VAL 238 HA -0.06 0.27 1.07 -0.75 4.13 4.66 2j6xA1 VAL 238 HB -0.06 0.01 0.16 -0.04 2.12 2.18 2j6xA1 VAL 238 HG13 -0.00 -0.03 -0.16 -0.04 0.97 0.74 2j6xA1 VAL 238 HG23 -0.03 0.05 -0.11 -0.04 0.95 0.81 2j6xA1 PHE 239 H 0.15 0.83 0.37 -0.55 8.34 9.13 2j6xA1 PHE 239 HA 0.05 0.29 0.90 -0.75 4.62 5.10 2j6xA1 PHE 239 HB2 0.09 0.00 0.06 -0.04 3.15 3.26 2j6xA1 PHE 239 HB3 0.34 -0.08 -0.22 -0.04 3.06 3.06 2j6xA1 PHE 239 HD2 -0.09 0.00 -0.39 -0.04 7.28 6.77 2j6xA1 PHE 239 HE2 -0.53 0.06 -0.24 -0.04 7.38 6.62 2j6xA1 PHE 239 HZ -0.01 0.01 -0.21 -0.04 7.32 7.08 2j6xA1 VAL 240 H 0.16 0.51 0.24 -0.55 8.24 8.60 2j6xA1 VAL 240 HA 0.08 0.23 1.03 -0.75 4.13 4.71 2j6xA1 VAL 240 HB 0.09 -0.01 0.20 -0.04 2.12 2.36 2j6xA1 VAL 240 HG13 0.07 -0.01 -0.13 -0.04 0.97 0.85 2j6xA1 VAL 240 HG23 0.04 0.02 -0.03 -0.04 0.95 0.93 2j6xA1 LYS 241 H 0.02 0.79 0.31 -0.55 8.42 8.98 2j6xA1 LYS 241 HA 0.13 0.22 0.73 -0.75 4.32 4.65 2j6xA1 LYS 241 HB2 -0.45 0.02 -0.23 -0.04 1.87 1.17 2j6xA1 LYS 241 HB3 -0.24 -0.02 -0.12 -0.04 1.79 1.37 2j6xA1 LYS 241 HG2 -0.30 -0.09 -0.25 -0.04 1.46 0.78 2j6xA1 LYS 241 HG3 -0.69 0.02 -0.11 -0.04 1.46 0.64 2j6xA1 LYS 241 HD2 -2.26 0.04 -0.17 -0.04 1.69 -0.74 2j6xA1 LYS 241 HD3 -0.75 0.00 -0.19 -0.04 1.68 0.71 2j6xA1 LYS 241 HE2 -0.55 -0.03 -0.13 -0.04 2.99 2.24 2j6xA1 LYS 241 HE3 -0.55 0.08 -0.09 -0.04 2.99 2.39 2j6xA1 GLY 242 H 0.13 0.53 0.31 -0.55 8.43 8.86 2j6xA1 GLY 242 HA2 0.08 -0.05 0.24 -0.51 4.01 3.77 2j6xA1 GLY 242 HA3 0.07 0.02 0.82 -0.51 4.01 4.42 2j6xA1 ILE 243 H 0.15 0.29 0.21 -0.55 8.25 8.36 2j6xA1 ILE 243 HA 0.10 0.00 0.39 -0.75 4.18 3.92 2j6xA1 ILE 243 HB 0.15 0.02 -0.05 -0.04 1.89 1.98 2j6xA1 ILE 243 HG12 0.10 -0.02 -0.17 -0.04 1.49 1.35 2j6xA1 ILE 243 HG13 0.13 0.05 -0.18 -0.04 1.21 1.17 2j6xA1 ILE 243 HG23 0.11 -0.01 -0.22 -0.04 0.93 0.77 2j6xA1 ILE 243 HD13 0.11 -0.01 -0.15 -0.04 0.88 0.78 2j6xA1 GLN 244 H 0.11 -0.06 0.29 -0.55 8.47 8.26 2j6xA1 GLN 244 HA 0.09 0.17 0.75 -0.75 4.36 4.62 2j6xA1 GLN 244 HB2 0.09 -0.02 0.06 -0.04 2.15 2.24 2j6xA1 GLN 244 HB3 0.07 0.01 0.07 -0.04 2.02 2.13 2j6xA1 GLN 244 HG2 0.08 0.20 -0.38 -0.04 2.40 2.26 2j6xA1 GLN 244 HG3 0.06 -0.04 -0.01 -0.04 2.39 2.36 2j6xA1 GLN 244 HE21 0.09 -0.09 -0.10 -0.04 6.97 6.83 2j6xA1 GLN 244 HE22 0.10 0.31 0.01 -0.04 7.69 8.06 2j6xA1 HIS 245 H 0.16 -0.07 0.22 -0.55 8.41 8.18 2j6xA1 HIS 245 HA 0.02 0.31 0.86 -0.75 4.63 5.07 2j6xA1 HIS 245 HB2 0.02 0.07 0.06 -0.04 3.26 3.37 2j6xA1 HIS 245 HB3 0.03 -0.12 0.15 -0.04 3.20 3.21 2j6xA1 HIS 245 HD2 0.01 0.05 0.03 -0.04 6.97 7.02 2j6xA1 HIS 245 HE1 0.01 0.06 0.03 -0.04 7.75 7.80 2j6xA1 PRO 246 HA 0.04 0.07 0.25 -0.51 4.44 4.29 2j6xA1 PRO 246 HB2 -0.02 0.06 -0.05 -0.04 2.28 2.23 2j6xA1 PRO 246 HB3 -0.02 0.21 -0.08 -0.04 2.02 2.08 2j6xA1 PRO 246 HG2 -0.16 0.08 0.03 -0.04 2.03 1.94 2j6xA1 PRO 246 HG3 -0.11 0.04 -0.14 -0.04 2.03 1.79 2j6xA1 PRO 246 HD2 -0.81 0.07 0.18 -0.04 3.68 3.07 2j6xA1 PRO 246 HD3 -0.27 0.24 0.22 -0.04 3.65 3.80 2j6xA1 GLU 247 H 0.43 0.14 -0.22 -0.55 8.60 8.39 2j6xA1 GLU 247 HA 0.11 0.14 0.48 -0.75 4.29 4.26 2j6xA1 GLU 247 HB2 0.28 0.05 0.09 -0.04 2.09 2.48 2j6xA1 GLU 247 HB3 0.16 -0.03 0.03 -0.04 1.99 2.11 2j6xA1 GLU 247 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 2j6xA1 GLU 247 HG3 0.03 -0.03 -0.13 -0.04 2.34 2.17 2j6xA1 ASP 248 H 0.19 0.29 -0.23 -0.55 8.40 8.10 2j6xA1 ASP 248 HA 0.05 0.07 0.40 -0.75 4.63 4.40 2j6xA1 ASP 248 HB2 0.10 0.07 0.13 -0.04 2.71 2.98 2j6xA1 ASP 248 HB3 0.07 0.01 0.01 -0.04 2.70 2.75 2j6xA1 ALA 249 H 0.09 0.23 -0.34 -0.55 8.40 7.83 2j6xA1 ALA 249 HA 0.07 0.03 0.56 -0.75 4.34 4.24 2j6xA1 ALA 249 HB3 0.06 0.06 0.03 -0.04 1.41 1.53 2j6xA1 ASP 250 H 0.05 0.38 -0.05 -0.55 8.40 8.24 2j6xA1 ASP 250 HA 0.03 0.12 0.46 -0.75 4.63 4.48 2j6xA1 ASP 250 HB2 0.04 0.06 0.22 -0.04 2.71 2.99 2j6xA1 ASP 250 HB3 0.03 -0.02 -0.05 -0.04 2.70 2.62 2j6xA1 MET 251 H 0.04 0.49 -0.13 -0.55 8.47 8.32 2j6xA1 MET 251 HA 0.02 0.04 0.40 -0.75 4.52 4.22 2j6xA1 MET 251 HB2 0.02 0.02 0.08 -0.04 2.15 2.23 2j6xA1 MET 251 HB3 0.03 0.03 0.12 -0.04 2.03 2.17 2j6xA1 MET 251 HG2 0.01 -0.01 0.01 -0.04 2.63 2.59 2j6xA1 MET 251 HG3 0.01 -0.03 -0.02 -0.04 2.56 2.48 2j6xA1 MET 251 HE3 0.03 0.03 -0.02 -0.04 2.10 2.10 2j6xA1 ALA 252 H 0.04 0.50 -0.20 -0.55 8.40 8.19 2j6xA1 ALA 252 HA 0.02 -0.04 0.38 -0.75 4.34 3.94 2j6xA1 ALA 252 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 2j6xA1 ILE 253 H 0.02 0.56 -0.14 -0.55 8.25 8.14 2j6xA1 ILE 253 HA -0.01 0.14 0.44 -0.75 4.18 4.00 2j6xA1 ILE 253 HB 0.01 0.07 0.14 -0.04 1.89 2.08 2j6xA1 ILE 253 HG12 -0.00 0.04 -0.08 -0.04 1.49 1.40 2j6xA1 ILE 253 HG13 0.02 -0.06 -0.00 -0.04 1.21 1.13 2j6xA1 ILE 253 HG23 -0.00 0.02 -0.12 -0.04 0.93 0.78 2j6xA1 ILE 253 HD13 0.02 -0.01 -0.07 -0.04 0.88 0.78 2j6xA1 LYS 254 H 0.01 0.57 -0.07 -0.55 8.42 8.38 2j6xA1 LYS 254 HA 0.00 0.04 0.44 -0.75 4.32 4.04 2j6xA1 LYS 254 HB2 0.01 -0.03 0.11 -0.04 1.87 1.92 2j6xA1 LYS 254 HB3 0.01 0.10 0.18 -0.04 1.79 2.03 2j6xA1 LYS 254 HG2 0.01 -0.03 -0.12 -0.04 1.46 1.28 2j6xA1 LYS 254 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 2j6xA1 LYS 254 HD2 0.01 -0.02 -0.03 -0.04 1.69 1.61 2j6xA1 LYS 254 HD3 0.01 -0.06 -0.02 -0.04 1.68 1.57 2j6xA1 LYS 254 HE2 0.00 -0.01 0.01 -0.04 2.99 2.96 2j6xA1 LYS 254 HE3 0.01 0.05 0.02 -0.04 2.99 3.03 2j6xA1 ALA 255 H 0.00 0.31 -0.54 -0.55 8.40 7.62 2j6xA1 ALA 255 HA -0.00 0.03 0.49 -0.75 4.34 4.11 2j6xA1 ALA 255 HB3 0.00 -0.03 0.13 -0.04 1.41 1.47 2j6xA1 GLY 256 H -0.01 0.48 -0.28 -0.55 8.43 8.07 2j6xA1 GLY 256 HA2 -0.02 0.07 0.25 -0.51 4.01 3.80 2j6xA1 GLY 256 HA3 -0.02 0.08 0.64 -0.51 4.01 4.19 2j6xA1 ALA 257 H -0.02 0.43 0.04 -0.55 8.40 8.31 2j6xA1 ALA 257 HA -0.07 -0.00 0.68 -0.75 4.34 4.19 2j6xA1 ALA 257 HB3 -0.03 -0.03 -0.03 -0.04 1.41 1.28 2j6xA1 SER 258 H -0.20 0.25 0.37 -0.55 8.46 8.34 2j6xA1 SER 258 HA -0.14 0.23 0.83 -0.75 4.49 4.66 2j6xA1 SER 258 HB2 -0.32 -0.14 0.08 -0.04 3.95 3.52 2j6xA1 SER 258 HB3 -0.21 0.01 0.17 -0.04 3.93 3.85 2j6xA1 GLY 259 H -0.32 0.31 0.08 -0.55 8.43 7.95 2j6xA1 GLY 259 HA2 -0.15 0.20 0.41 -0.51 4.01 3.96 2j6xA1 GLY 259 HA3 -0.89 -0.03 0.26 -0.51 4.01 2.84 2j6xA1 ILE 260 H 0.18 0.76 0.26 -0.55 8.25 8.89 2j6xA1 ILE 260 HA 0.21 0.11 0.97 -0.75 4.18 4.72 2j6xA1 ILE 260 HB 0.13 0.07 0.09 -0.04 1.89 2.14 2j6xA1 ILE 260 HG12 0.06 0.06 -0.20 -0.04 1.49 1.37 2j6xA1 ILE 260 HG13 0.08 -0.01 -0.06 -0.04 1.21 1.17 2j6xA1 ILE 260 HG23 0.15 -0.03 -0.18 -0.04 0.93 0.83 2j6xA1 ILE 260 HD13 0.07 0.04 -0.10 -0.04 0.88 0.85 2j6xA1 TRP 261 H 0.40 0.59 0.20 -0.55 7.97 8.61 2j6xA1 TRP 261 HA 0.14 0.36 1.00 -0.75 4.62 5.36 2j6xA1 TRP 261 HB2 0.17 0.01 -0.26 -0.04 3.23 3.11 2j6xA1 TRP 261 HB3 0.10 -0.13 -0.02 -0.04 3.23 3.13 2j6xA1 TRP 261 HD1 -0.01 0.01 -0.60 -0.04 7.22 6.57 2j6xA1 TRP 261 HE1 -0.07 -0.10 -0.24 -0.04 10.20 9.76 2j6xA1 TRP 261 HE3 -0.34 0.03 -0.26 -0.04 7.59 6.98 2j6xA1 TRP 261 HZ2 -0.05 -0.08 -0.18 -0.04 7.44 7.10 2j6xA1 TRP 261 HZ3 0.02 0.05 -0.25 -0.04 7.13 6.91 2j6xA1 TRP 261 HH2 0.03 0.09 -0.22 -0.04 7.19 7.05 2j6xA1 VAL 262 H 0.20 0.70 0.30 -0.55 8.24 8.89 2j6xA1 VAL 262 HA 0.20 0.21 0.67 -0.75 4.13 4.45 2j6xA1 VAL 262 HB 0.33 -0.06 0.22 -0.04 2.12 2.58 2j6xA1 VAL 262 HG13 0.25 0.03 -0.07 -0.04 0.97 1.13 2j6xA1 VAL 262 HG23 0.18 0.02 -0.07 -0.04 0.95 1.04 2j6xA1 SER 263 H 0.13 0.60 0.22 -0.55 8.46 8.86 2j6xA1 SER 263 HA -0.05 0.23 0.65 -0.75 4.49 4.57 2j6xA1 SER 263 HB2 0.32 0.16 -0.38 -0.04 3.95 4.01 2j6xA1 SER 263 HB3 0.10 -0.06 -0.08 -0.04 3.93 3.85 2j6xA1 ASN 264 H 0.00 0.10 0.14 -0.55 8.53 8.22 2j6xA1 ASN 264 HA 0.07 0.35 0.57 -0.75 4.76 5.01 2j6xA1 ASN 264 HB2 0.05 0.04 0.20 -0.04 2.88 3.14 2j6xA1 ASN 264 HB3 0.05 0.17 0.07 -0.04 2.79 3.04 2j6xA1 ASN 264 HD21 0.01 -0.06 0.07 -0.04 7.03 7.01 2j6xA1 ASN 264 HD22 0.03 0.32 0.03 -0.04 7.74 8.09 2j6xA1 HIS 265 H 0.05 0.10 -0.03 -0.55 8.41 7.99 2j6xA1 HIS 265 HA -0.02 0.10 0.22 -0.75 4.63 4.18 2j6xA1 HIS 265 HB2 -0.00 0.03 -0.43 -0.04 3.26 2.82 2j6xA1 HIS 265 HB3 -0.02 0.01 0.11 -0.04 3.20 3.25 2j6xA1 HIS 265 HD2 -0.03 0.00 0.03 -0.04 6.97 6.93 2j6xA1 HIS 265 HE1 0.24 0.02 -0.14 -0.04 7.75 7.82 2j6xA1 GLY 266 H 0.01 -0.02 -0.07 -0.55 8.43 7.81 2j6xA1 GLY 266 HA2 -0.00 -0.07 0.28 -0.51 4.01 3.71 2j6xA1 GLY 266 HA3 -0.01 0.17 0.42 -0.51 4.01 4.08 2j6xA1 ALA 267 H 0.05 0.06 -0.58 -0.55 8.40 7.38 2j6xA1 ALA 267 HA 0.05 0.12 0.16 -0.75 4.34 3.92 2j6xA1 ALA 267 HB3 0.04 0.04 -0.06 -0.04 1.41 1.39 2j6xA1 ARG 268 H 0.06 0.40 -0.37 -0.55 8.46 8.00 2j6xA1 ARG 268 HA -0.04 -0.02 0.48 -0.75 4.34 4.01 2j6xA1 ARG 268 HB2 0.12 0.08 0.08 -0.04 1.90 2.14 2j6xA1 ARG 268 HB3 -0.09 -0.06 0.10 -0.04 1.80 1.71 2j6xA1 ARG 268 HG2 -0.07 0.14 0.05 -0.04 1.67 1.75 2j6xA1 ARG 268 HG3 -0.00 0.02 -0.01 -0.04 1.67 1.64 2j6xA1 ARG 268 HD2 -0.14 0.14 0.03 -0.04 3.22 3.21 2j6xA1 ARG 268 HD3 -0.00 -0.13 0.01 -0.04 3.22 3.06 2j6xA1 GLN 269 H -0.02 0.08 -0.37 -0.55 8.47 7.61 2j6xA1 GLN 269 HA -0.17 0.12 0.93 -0.75 4.36 4.48 2j6xA1 GLN 269 HB2 -0.06 0.01 0.09 -0.04 2.15 2.16 2j6xA1 GLN 269 HB3 -0.10 0.08 0.20 -0.04 2.02 2.16 2j6xA1 GLN 269 HG2 -0.64 -0.11 -0.23 -0.04 2.40 1.37 2j6xA1 GLN 269 HG3 -0.31 0.13 -0.11 -0.04 2.39 2.07 2j6xA1 GLN 269 HE21 -0.31 0.37 0.21 -0.04 6.97 7.19 2j6xA1 GLN 269 HE22 -0.18 0.18 0.18 -0.04 7.69 7.83 2j6xA1 LEU 270 H -0.01 0.17 0.11 -0.55 8.37 8.09 2j6xA1 LEU 270 HA 0.03 0.02 0.40 -0.75 4.35 4.03 2j6xA1 LEU 270 HB2 0.01 0.03 0.11 -0.04 1.64 1.75 2j6xA1 LEU 270 HB3 0.02 -0.03 0.12 -0.04 1.64 1.72 2j6xA1 LEU 270 HG 0.02 0.12 -0.27 -0.04 1.64 1.48 2j6xA1 LEU 270 HD13 0.03 -0.05 0.04 -0.04 0.93 0.91 2j6xA1 LEU 270 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.85 2j6xA1 TYR 271 H 0.15 0.12 0.22 -0.55 8.29 8.22 2j6xA1 TYR 271 HA 0.06 0.06 0.58 -0.75 4.56 4.51 2j6xA1 TYR 271 HB2 0.01 0.01 0.05 -0.04 3.06 3.09 2j6xA1 TYR 271 HB3 0.00 0.06 0.11 -0.04 2.98 3.12 2j6xA1 TYR 271 HD2 0.04 0.10 -0.02 -0.04 7.15 7.23 2j6xA1 TYR 271 HE2 0.08 -0.14 0.12 -0.04 6.85 6.87 2j6xA1 GLU 272 H -1.20 -0.01 0.17 -0.55 8.60 7.02 2j6xA1 GLU 272 HA -0.45 -0.01 0.33 -0.75 4.29 3.41 2j6xA1 GLU 272 HB2 -0.34 -0.06 -0.28 -0.04 2.09 1.37 2j6xA1 GLU 272 HB3 -0.22 0.09 0.24 -0.04 1.99 2.06 2j6xA1 GLU 272 HG2 -0.56 0.05 0.06 -0.04 2.34 1.85 2j6xA1 GLU 272 HG3 -0.74 -0.12 0.07 -0.04 2.34 1.50 2j6xA1 ALA 273 H -0.02 -0.02 -0.21 -0.55 8.40 7.60 2j6xA1 ALA 273 HA 0.03 0.21 0.74 -0.75 4.34 4.56 2j6xA1 ALA 273 HB3 0.03 0.02 -0.07 -0.04 1.41 1.35 2j6xA1 PRO 274 HA 0.13 0.05 0.44 -0.51 4.44 4.54 2j6xA1 PRO 274 HB2 0.03 0.14 -0.06 -0.04 2.28 2.35 2j6xA1 PRO 274 HB3 0.06 0.04 0.06 -0.04 2.02 2.14 2j6xA1 PRO 274 HG2 0.04 0.02 -0.03 -0.04 2.03 2.02 2j6xA1 PRO 274 HG3 0.04 0.08 0.03 -0.04 2.03 2.14 2j6xA1 PRO 274 HD2 0.05 0.07 0.15 -0.04 3.68 3.91 2j6xA1 PRO 274 HD3 0.05 0.16 0.14 -0.04 3.65 3.96 2j6xA1 GLY 275 H -0.01 0.12 0.11 -0.55 8.43 8.11 2j6xA1 GLY 275 HA2 -0.06 0.07 0.47 -0.51 4.01 3.99 2j6xA1 GLY 275 HA3 -0.10 0.18 0.07 -0.51 4.01 3.64 2j6xA1 SER 276 H 0.00 0.14 0.18 -0.55 8.46 8.24 2j6xA1 SER 276 HA 0.07 0.11 0.14 -0.75 4.49 4.06 2j6xA1 SER 276 HB2 0.01 -0.16 0.16 -0.04 3.95 3.92 2j6xA1 SER 276 HB3 0.03 0.17 0.23 -0.04 3.93 4.32 2j6xA1 PHE 277 H 0.07 0.11 -0.19 -0.55 8.34 7.77 2j6xA1 PHE 277 HA -0.24 0.07 0.32 -0.75 4.62 4.02 2j6xA1 PHE 277 HB2 -1.13 -0.02 -0.03 -0.04 3.15 1.93 2j6xA1 PHE 277 HB3 -0.81 -0.04 -0.07 -0.04 3.06 2.09 2j6xA1 PHE 277 HD2 -0.69 -0.03 -0.24 -0.04 7.28 6.27 2j6xA1 PHE 277 HE2 -0.04 0.09 -0.21 -0.04 7.38 7.18 2j6xA1 PHE 277 HZ 0.07 0.10 -0.13 -0.04 7.32 7.32 2j6xA1 ASP 278 H -0.09 0.21 -0.32 -0.55 8.40 7.65 2j6xA1 ASP 278 HA -0.30 0.12 0.45 -0.75 4.63 4.15 2j6xA1 ASP 278 HB2 -0.02 0.10 0.10 -0.04 2.71 2.85 2j6xA1 ASP 278 HB3 -0.03 0.00 0.05 -0.04 2.70 2.68 2j6xA1 THR 279 H -0.04 0.36 -0.42 -0.55 8.28 7.64 2j6xA1 THR 279 HA -0.05 0.08 0.53 -0.75 4.39 4.20 2j6xA1 THR 279 HB 0.02 0.18 0.16 -0.04 4.32 4.64 2j6xA1 THR 279 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.14 2j6xA1 LEU 280 H -0.10 0.25 -0.18 -0.55 8.37 7.80 2j6xA1 LEU 280 HA 0.05 -0.07 0.31 -0.75 4.35 3.88 2j6xA1 LEU 280 HB2 0.00 -0.10 0.05 -0.04 1.64 1.55 2j6xA1 LEU 280 HB3 -0.30 0.22 0.10 -0.04 1.64 1.62 2j6xA1 LEU 280 HG -0.06 0.27 -0.33 -0.04 1.64 1.48 2j6xA1 LEU 280 HD13 0.13 -0.05 -0.14 -0.04 0.93 0.82 2j6xA1 LEU 280 HD23 -0.25 0.00 -0.10 -0.04 0.89 0.50 2j6xA1 PRO 281 HA -0.06 0.27 0.49 -0.51 4.44 4.63 2j6xA1 PRO 281 HB2 -0.09 -0.03 0.04 -0.04 2.28 2.15 2j6xA1 PRO 281 HB3 -0.07 0.08 0.10 -0.04 2.02 2.09 2j6xA1 PRO 281 HG2 -0.22 0.02 0.04 -0.04 2.03 1.83 2j6xA1 PRO 281 HG3 -0.22 0.10 0.07 -0.04 2.03 1.95 2j6xA1 PRO 281 HD2 -0.21 0.18 -0.15 -0.04 3.68 3.45 2j6xA1 PRO 281 HD3 -0.41 0.21 0.07 -0.04 3.65 3.48 2j6xA1 ALA 282 H -0.07 0.24 -0.25 -0.55 8.40 7.77 2j6xA1 ALA 282 HA -0.04 0.05 0.35 -0.75 4.34 3.95 2j6xA1 ALA 282 HB3 -0.07 0.02 0.11 -0.04 1.41 1.43 2j6xA1 ILE 283 H -0.02 0.39 -0.19 -0.55 8.25 7.88 2j6xA1 ILE 283 HA 0.01 -0.08 0.49 -0.75 4.18 3.85 2j6xA1 ILE 283 HB 0.05 0.17 0.06 -0.04 1.89 2.13 2j6xA1 ILE 283 HG12 0.04 -0.19 -0.44 -0.04 1.49 0.86 2j6xA1 ILE 283 HG13 0.00 0.12 -0.13 -0.04 1.21 1.17 2j6xA1 ILE 283 HG23 0.08 -0.03 -0.20 -0.04 0.93 0.74 2j6xA1 ILE 283 HD13 0.08 -0.03 -0.43 -0.04 0.88 0.46 2j6xA1 ALA 284 H 0.01 0.74 0.03 -0.55 8.40 8.64 2j6xA1 ALA 284 HA 0.04 -0.04 0.45 -0.75 4.34 4.03 2j6xA1 ALA 284 HB3 0.02 0.03 0.16 -0.04 1.41 1.58 2j6xA1 GLU 285 H -0.00 0.59 -0.17 -0.55 8.60 8.47 2j6xA1 GLU 285 HA 0.00 0.04 0.45 -0.75 4.29 4.03 2j6xA1 GLU 285 HB2 -0.01 0.10 0.16 -0.04 2.09 2.29 2j6xA1 GLU 285 HB3 -0.01 -0.06 -0.02 -0.04 1.99 1.86 2j6xA1 GLU 285 HG2 -0.00 -0.02 0.05 -0.04 2.34 2.32 2j6xA1 GLU 285 HG3 -0.01 0.11 0.05 -0.04 2.34 2.44 2j6xA1 ARG 286 H 0.00 0.34 -0.18 -0.55 8.46 8.08 2j6xA1 ARG 286 HA 0.01 0.04 0.44 -0.75 4.34 4.07 2j6xA1 ARG 286 HB2 0.00 0.02 0.15 -0.04 1.90 2.03 2j6xA1 ARG 286 HB3 0.02 0.03 0.16 -0.04 1.80 1.98 2j6xA1 ARG 286 HG2 0.03 0.02 -0.05 -0.04 1.67 1.63 2j6xA1 ARG 286 HG3 0.02 0.01 -0.07 -0.04 1.67 1.60 2j6xA1 ARG 286 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 2j6xA1 ARG 286 HD3 0.01 0.08 0.04 -0.04 3.22 3.31 2j6xA1 VAL 287 H 0.02 0.50 -0.10 -0.55 8.24 8.11 2j6xA1 VAL 287 HA 0.03 -0.01 0.36 -0.75 4.13 3.75 2j6xA1 VAL 287 HB 0.04 0.15 0.18 -0.04 2.12 2.44 2j6xA1 VAL 287 HG13 0.04 -0.04 -0.07 -0.04 0.97 0.86 2j6xA1 VAL 287 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 2j6xA1 ASN 288 H 0.02 0.47 -0.22 -0.55 8.53 8.25 2j6xA1 ASN 288 HA 0.01 0.05 0.30 -0.75 4.76 4.38 2j6xA1 ASN 288 HB2 0.01 0.13 -0.23 -0.04 2.88 2.75 2j6xA1 ASN 288 HB3 0.01 0.01 0.20 -0.04 2.79 2.97 2j6xA1 ASN 288 HD21 0.01 -0.07 0.03 -0.04 7.03 6.95 2j6xA1 ASN 288 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 2j6xA1 LYS 289 H 0.02 0.13 -0.13 -0.55 8.42 7.89 2j6xA1 LYS 289 HA 0.03 0.03 0.20 -0.75 4.32 3.82 2j6xA1 LYS 289 HB2 0.02 0.14 -0.01 -0.04 1.87 1.97 2j6xA1 LYS 289 HB3 0.02 -0.03 0.11 -0.04 1.79 1.84 2j6xA1 LYS 289 HG2 0.02 -0.08 -0.22 -0.04 1.46 1.14 2j6xA1 LYS 289 HG3 0.02 -0.00 -0.11 -0.04 1.46 1.32 2j6xA1 LYS 289 HD2 0.03 0.01 0.00 -0.04 1.69 1.69 2j6xA1 LYS 289 HD3 0.02 0.04 -0.03 -0.04 1.68 1.67 2j6xA1 LYS 289 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2j6xA1 LYS 289 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2j6xA1 ARG 290 H 0.02 0.27 -0.61 -0.55 8.46 7.58 2j6xA1 ARG 290 HA 0.01 0.05 0.37 -0.75 4.34 4.01 2j6xA1 ARG 290 HB2 0.01 0.07 0.12 -0.04 1.90 2.07 2j6xA1 ARG 290 HB3 0.00 -0.07 -0.03 -0.04 1.80 1.66 2j6xA1 ARG 290 HG2 0.00 -0.09 0.04 -0.04 1.67 1.59 2j6xA1 ARG 290 HG3 0.01 0.17 0.04 -0.04 1.67 1.85 2j6xA1 ARG 290 HD2 0.00 -0.09 0.01 -0.04 3.22 3.10 2j6xA1 ARG 290 HD3 0.01 -0.08 0.03 -0.04 3.22 3.13 2j6xA1 VAL 291 H 0.02 0.09 -0.10 -0.55 8.24 7.70 2j6xA1 VAL 291 HA -0.01 0.24 0.70 -0.75 4.13 4.31 2j6xA1 VAL 291 HB -0.07 0.22 -0.19 -0.04 2.12 2.04 2j6xA1 VAL 291 HG13 -0.04 0.03 -0.24 -0.04 0.97 0.68 2j6xA1 VAL 291 HG23 0.01 -0.04 -0.26 -0.04 0.95 0.62 2j6xA1 PRO 292 HA 0.08 0.08 0.62 -0.51 4.44 4.71 2j6xA1 PRO 292 HB2 0.24 -0.05 -0.06 -0.04 2.28 2.38 2j6xA1 PRO 292 HB3 0.13 0.03 0.12 -0.04 2.02 2.26 2j6xA1 PRO 292 HG2 0.01 0.05 0.18 -0.04 2.03 2.23 2j6xA1 PRO 292 HG3 0.08 -0.04 0.12 -0.04 2.03 2.15 2j6xA1 PRO 292 HD2 -0.04 0.34 0.31 -0.04 3.68 4.26 2j6xA1 PRO 292 HD3 0.02 0.15 0.13 -0.04 3.65 3.91 2j6xA1 ILE 293 H 0.10 0.18 0.25 -0.55 8.25 8.23 2j6xA1 ILE 293 HA 0.16 0.30 1.10 -0.75 4.18 4.98 2j6xA1 ILE 293 HB 0.08 0.09 0.28 -0.04 1.89 2.31 2j6xA1 ILE 293 HG12 0.10 -0.08 -0.02 -0.04 1.49 1.45 2j6xA1 ILE 293 HG13 0.08 0.06 -0.25 -0.04 1.21 1.06 2j6xA1 ILE 293 HG23 0.12 -0.02 -0.21 -0.04 0.93 0.78 2j6xA1 ILE 293 HD13 0.06 0.02 0.02 -0.04 0.88 0.94 2j6xA1 VAL 294 H 0.05 0.62 0.35 -0.55 8.24 8.71 2j6xA1 VAL 294 HA -0.18 0.33 0.86 -0.75 4.13 4.38 2j6xA1 VAL 294 HB -1.05 -0.10 0.00 -0.04 2.12 0.94 2j6xA1 VAL 294 HG13 -1.47 -0.02 -0.36 -0.04 0.97 -0.91 2j6xA1 VAL 294 HG23 -0.48 0.01 -0.24 -0.04 0.95 0.20 2j6xA1 PHE 295 H 0.01 0.51 0.36 -0.55 8.34 8.66 2j6xA1 PHE 295 HA 0.02 0.21 1.02 -0.75 4.62 5.12 2j6xA1 PHE 295 HB2 0.08 0.06 -0.06 -0.04 3.15 3.19 2j6xA1 PHE 295 HB3 0.08 0.03 0.06 -0.04 3.06 3.20 2j6xA1 PHE 295 HD2 0.17 -0.03 -0.17 -0.04 7.28 7.21 2j6xA1 PHE 295 HE2 0.32 -0.04 -0.49 -0.04 7.38 7.12 2j6xA1 PHE 295 HZ -0.04 -0.10 -0.24 -0.04 7.32 6.90 2j6xA1 ASP 296 H -0.42 0.89 0.37 -0.55 8.40 8.69 2j6xA1 ASP 296 HA -0.31 0.13 0.29 -0.75 4.63 3.98 2j6xA1 ASP 296 HB2 -0.00 -0.00 0.25 -0.04 2.71 2.91 2j6xA1 ASP 296 HB3 0.08 0.03 0.00 -0.04 2.70 2.77 2j6xA1 SER 297 H -0.07 0.11 0.17 -0.55 8.46 8.12 2j6xA1 SER 297 HA -0.02 -0.01 0.40 -0.75 4.49 4.10 2j6xA1 SER 297 HB2 -0.15 0.43 0.60 -0.04 3.95 4.79 2j6xA1 SER 297 HB3 -0.02 0.05 0.20 -0.04 3.93 4.11 2j6xA1 GLY 298 H 0.10 0.01 0.21 -0.55 8.43 8.21 2j6xA1 GLY 298 HA2 0.18 0.06 0.17 -0.51 4.01 3.91 2j6xA1 GLY 298 HA3 0.32 0.32 0.76 -0.51 4.01 4.90 2j6xA1 VAL 299 H 0.25 -0.09 0.08 -0.55 8.24 7.92 2j6xA1 VAL 299 HA 0.10 0.07 0.44 -0.75 4.13 3.99 2j6xA1 VAL 299 HB 0.03 -0.01 0.09 -0.04 2.12 2.18 2j6xA1 VAL 299 HG13 -0.02 0.01 -0.22 -0.04 0.97 0.69 2j6xA1 VAL 299 HG23 0.41 0.01 -0.11 -0.04 0.95 1.22 2j6xA1 ARG 300 H 0.38 0.01 0.30 -0.55 8.46 8.60 2j6xA1 ARG 300 HA 0.12 0.16 0.87 -0.75 4.34 4.74 2j6xA1 ARG 300 HB2 0.08 0.07 0.06 -0.04 1.90 2.07 2j6xA1 ARG 300 HB3 -0.64 -0.11 0.07 -0.04 1.80 1.08 2j6xA1 ARG 300 HG2 0.03 0.13 -0.46 -0.04 1.67 1.33 2j6xA1 ARG 300 HG3 -0.43 0.03 -0.08 -0.04 1.67 1.15 2j6xA1 ARG 300 HD2 -0.38 -0.07 -0.09 -0.04 3.22 2.64 2j6xA1 ARG 300 HD3 -0.05 0.10 -0.01 -0.04 3.22 3.21 2j6xA1 ARG 301 H -0.39 0.03 0.25 -0.55 8.46 7.80 2j6xA1 ARG 301 HA -0.34 0.27 0.87 -0.75 4.34 4.38 2j6xA1 ARG 301 HB2 -1.04 -0.09 0.08 -0.04 1.90 0.81 2j6xA1 ARG 301 HB3 -0.36 0.03 0.16 -0.04 1.80 1.59 2j6xA1 ARG 301 HG2 -0.09 0.09 -0.03 -0.04 1.67 1.59 2j6xA1 ARG 301 HG3 -0.26 -0.10 -0.32 -0.04 1.67 0.95 2j6xA1 ARG 301 HD2 -0.27 0.03 -0.01 -0.04 3.22 2.93 2j6xA1 ARG 301 HD3 -0.16 0.05 0.02 -0.04 3.22 3.08 2j6xA1 GLY 302 H -0.32 0.26 0.12 -0.55 8.43 7.94 2j6xA1 GLY 302 HA2 -0.04 0.13 0.50 -0.51 4.01 4.08 2j6xA1 GLY 302 HA3 -0.15 0.14 0.06 -0.51 4.01 3.55 2j6xA1 GLU 303 H -0.28 0.05 -0.22 -0.55 8.60 7.61 2j6xA1 GLU 303 HA -0.09 0.19 0.52 -0.75 4.29 4.16 2j6xA1 GLU 303 HB2 -0.25 -0.09 0.05 -0.04 2.09 1.75 2j6xA1 GLU 303 HB3 -0.06 0.12 0.02 -0.04 1.99 2.02 2j6xA1 GLU 303 HG2 -0.07 0.08 0.01 -0.04 2.34 2.33 2j6xA1 GLU 303 HG3 -0.07 0.08 0.01 -0.04 2.34 2.32 2j6xA1 HIS 304 H -0.57 0.04 -0.26 -0.55 8.41 7.07 2j6xA1 HIS 304 HA -1.08 0.18 0.51 -0.75 4.63 3.48 2j6xA1 HIS 304 HB2 -0.72 0.03 0.17 -0.04 3.26 2.69 2j6xA1 HIS 304 HB3 -2.50 0.04 0.02 -0.04 3.20 0.72 2j6xA1 HIS 304 HD2 -0.60 0.10 -0.15 -0.04 6.97 6.28 2j6xA1 HIS 304 HE1 0.01 0.06 0.05 -0.04 7.75 7.83 2j6xA1 VAL 305 H -0.14 0.28 -0.08 -0.55 8.24 7.75 2j6xA1 VAL 305 HA 0.03 0.03 0.47 -0.75 4.13 3.91 2j6xA1 VAL 305 HB 0.04 0.12 0.08 -0.04 2.12 2.32 2j6xA1 VAL 305 HG13 0.14 0.02 -0.10 -0.04 0.97 0.99 2j6xA1 VAL 305 HG23 0.07 0.01 -0.04 -0.04 0.95 0.94 2j6xA1 ALA 306 H -0.04 0.31 -0.34 -0.55 8.40 7.78 2j6xA1 ALA 306 HA 0.04 0.07 0.29 -0.75 4.34 3.98 2j6xA1 ALA 306 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 2j6xA1 LYS 307 H -0.00 0.54 -0.08 -0.55 8.42 8.32 2j6xA1 LYS 307 HA 0.17 0.09 0.32 -0.75 4.32 4.15 2j6xA1 LYS 307 HB2 0.06 -0.09 0.16 -0.04 1.87 1.96 2j6xA1 LYS 307 HB3 0.14 -0.02 -0.04 -0.04 1.79 1.83 2j6xA1 LYS 307 HG2 0.19 0.03 -0.07 -0.04 1.46 1.58 2j6xA1 LYS 307 HG3 0.09 -0.01 0.04 -0.04 1.46 1.54 2j6xA1 LYS 307 HD2 0.16 -0.22 -0.07 -0.04 1.69 1.51 2j6xA1 LYS 307 HD3 0.23 0.18 0.12 -0.04 1.68 2.16 2j6xA1 LYS 307 HE2 0.13 -0.07 0.04 -0.04 2.99 3.05 2j6xA1 LYS 307 HE3 0.08 -0.18 0.01 -0.04 2.99 2.86 2j6xA1 ALA 308 H 0.14 0.45 -0.31 -0.55 8.40 8.13 2j6xA1 ALA 308 HA 0.24 0.03 0.31 -0.75 4.34 4.17 2j6xA1 ALA 308 HB3 0.09 -0.02 -0.01 -0.04 1.41 1.43 2j6xA1 LEU 309 H 0.09 0.48 -0.19 -0.55 8.37 8.21 2j6xA1 LEU 309 HA 0.07 0.19 0.53 -0.75 4.35 4.39 2j6xA1 LEU 309 HB2 0.06 0.05 -0.02 -0.04 1.64 1.69 2j6xA1 LEU 309 HB3 0.05 0.00 -0.11 -0.04 1.64 1.54 2j6xA1 LEU 309 HG 0.06 0.04 -0.05 -0.04 1.64 1.65 2j6xA1 LEU 309 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 2j6xA1 LEU 309 HD23 0.06 -0.01 -0.34 -0.04 0.89 0.56 2j6xA1 ALA 310 H 0.10 0.52 -0.13 -0.55 8.40 8.34 2j6xA1 ALA 310 HA 0.07 0.10 0.46 -0.75 4.34 4.22 2j6xA1 ALA 310 HB3 0.11 0.03 0.05 -0.04 1.41 1.56 2j6xA1 SER 311 H 0.12 0.14 -0.72 -0.55 8.46 7.45 2j6xA1 SER 311 HA 0.04 0.15 0.69 -0.75 4.49 4.62 2j6xA1 SER 311 HB2 0.10 -0.03 0.03 -0.04 3.95 4.01 2j6xA1 SER 311 HB3 -0.09 -0.14 0.09 -0.04 3.93 3.75 2j6xA1 GLY 312 H 0.05 0.47 -0.22 -0.55 8.43 8.19 2j6xA1 GLY 312 HA2 0.04 0.06 0.24 -0.51 4.01 3.83 2j6xA1 GLY 312 HA3 0.03 0.07 0.82 -0.51 4.01 4.42 2j6xA1 ALA 313 H 0.06 0.50 0.13 -0.55 8.40 8.53 2j6xA1 ALA 313 HA 0.08 0.04 0.74 -0.75 4.34 4.45 2j6xA1 ALA 313 HB3 0.11 -0.02 -0.21 -0.04 1.41 1.25 2j6xA1 ASP 314 H 0.06 0.52 0.38 -0.55 8.40 8.82 2j6xA1 ASP 314 HA 0.05 0.19 0.90 -0.75 4.63 5.01 2j6xA1 ASP 314 HB2 0.08 -0.04 0.21 -0.04 2.71 2.91 2j6xA1 ASP 314 HB3 0.06 0.00 0.08 -0.04 2.70 2.81 2j6xA1 VAL 315 H 0.01 0.35 0.31 -0.55 8.24 8.36 2j6xA1 VAL 315 HA 0.02 0.31 0.67 -0.75 4.13 4.37 2j6xA1 VAL 315 HB -0.06 0.00 -0.20 -0.04 2.12 1.83 2j6xA1 VAL 315 HG13 -0.00 0.01 -0.30 -0.04 0.97 0.63 2j6xA1 VAL 315 HG23 -0.13 -0.04 -0.28 -0.04 0.95 0.46 2j6xA1 VAL 316 H 0.03 0.55 0.26 -0.55 8.24 8.53 2j6xA1 VAL 316 HA 0.04 0.16 1.01 -0.75 4.13 4.59 2j6xA1 VAL 316 HB 0.21 -0.03 0.11 -0.04 2.12 2.37 2j6xA1 VAL 316 HG13 0.20 0.02 -0.11 -0.04 0.97 1.04 2j6xA1 VAL 316 HG23 0.05 0.02 -0.06 -0.04 0.95 0.91 2j6xA1 ALA 317 H -0.06 0.51 0.28 -0.55 8.40 8.58 2j6xA1 ALA 317 HA -0.06 0.28 1.02 -0.75 4.34 4.83 2j6xA1 ALA 317 HB3 0.09 -0.02 -0.15 -0.04 1.41 1.29 2j6xA1 LEU 318 H -0.09 0.74 0.36 -0.55 8.37 8.83 2j6xA1 LEU 318 HA -0.18 0.07 0.77 -0.75 4.35 4.25 2j6xA1 LEU 318 HB2 -0.29 0.06 0.02 -0.04 1.64 1.38 2j6xA1 LEU 318 HB3 -0.42 -0.07 0.00 -0.04 1.64 1.11 2j6xA1 LEU 318 HG -0.39 0.07 -0.12 -0.04 1.64 1.17 2j6xA1 LEU 318 HD13 -1.25 0.02 -0.17 -0.04 0.93 -0.51 2j6xA1 LEU 318 HD23 -0.95 0.01 -0.23 -0.04 0.89 -0.32 2j6xA1 GLY 319 H -0.12 0.11 0.08 -0.55 8.43 7.95 2j6xA1 GLY 319 HA2 -0.11 0.26 0.83 -0.51 4.01 4.49 2j6xA1 GLY 319 HA3 -0.11 0.00 0.32 -0.51 4.01 3.72 2j6xA1 ARG 320 H -0.16 0.15 0.15 -0.55 8.46 8.04 2j6xA1 ARG 320 HA -0.49 0.07 0.29 -0.75 4.34 3.47 2j6xA1 ARG 320 HB2 -0.17 -0.03 0.14 -0.04 1.90 1.80 2j6xA1 ARG 320 HB3 -0.64 0.05 -0.03 -0.04 1.80 1.13 2j6xA1 ARG 320 HG2 -0.35 0.12 0.05 -0.04 1.67 1.45 2j6xA1 ARG 320 HG3 -0.18 -0.13 0.11 -0.04 1.67 1.43 2j6xA1 ARG 320 HD2 -0.04 -0.11 0.04 -0.04 3.22 3.07 2j6xA1 ARG 320 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.17 2j6xA1 PRO 321 HA 0.16 0.11 0.39 -0.51 4.44 4.59 2j6xA1 PRO 321 HB2 0.18 0.08 -0.07 -0.04 2.28 2.43 2j6xA1 PRO 321 HB3 0.07 0.03 0.10 -0.04 2.02 2.18 2j6xA1 PRO 321 HG2 -0.04 -0.05 -0.02 -0.04 2.03 1.89 2j6xA1 PRO 321 HG3 0.11 0.27 0.11 -0.04 2.03 2.48 2j6xA1 PRO 321 HD2 -0.10 -0.23 -0.06 -0.04 3.68 3.25 2j6xA1 PRO 321 HD3 -0.04 0.19 0.09 -0.04 3.65 3.85 2j6xA1 VAL 322 H -0.11 0.22 -0.37 -0.55 8.24 7.43 2j6xA1 VAL 322 HA -0.02 0.09 0.44 -0.75 4.13 3.89 2j6xA1 VAL 322 HB -0.10 0.12 -0.01 -0.04 2.12 2.09 2j6xA1 VAL 322 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.82 2j6xA1 VAL 322 HG23 -0.13 -0.01 -0.14 -0.04 0.95 0.63 2j6xA1 LEU 323 H -0.21 0.38 -0.07 -0.55 8.37 7.91 2j6xA1 LEU 323 HA -0.09 0.01 0.49 -0.75 4.35 4.01 2j6xA1 LEU 323 HB2 -0.35 0.05 0.06 -0.04 1.64 1.36 2j6xA1 LEU 323 HB3 -0.21 0.05 -0.09 -0.04 1.64 1.35 2j6xA1 LEU 323 HG -0.24 -0.03 -0.01 -0.04 1.64 1.31 2j6xA1 LEU 323 HD13 -0.48 -0.01 -0.13 -0.04 0.93 0.27 2j6xA1 LEU 323 HD23 -0.24 -0.02 -0.15 -0.04 0.89 0.44 2j6xA1 PHE 324 H -0.30 0.65 -0.07 -0.55 8.34 8.07 2j6xA1 PHE 324 HA 0.08 0.07 0.53 -0.75 4.62 4.55 2j6xA1 PHE 324 HB2 -0.00 0.05 0.02 -0.04 3.15 3.18 2j6xA1 PHE 324 HB3 0.04 0.10 -0.13 -0.04 3.06 3.03 2j6xA1 PHE 324 HD2 0.07 -0.01 -0.11 -0.04 7.28 7.19 2j6xA1 PHE 324 HE2 -0.14 0.00 -0.09 -0.04 7.38 7.12 2j6xA1 PHE 324 HZ -0.12 0.04 -0.05 -0.04 7.32 7.14 2j6xA1 GLY 325 H 0.10 0.45 -0.24 -0.55 8.43 8.20 2j6xA1 GLY 325 HA2 0.05 0.04 0.40 -0.51 4.01 3.98 2j6xA1 GLY 325 HA3 0.04 0.11 0.11 -0.51 4.01 3.76 2j6xA1 LEU 326 H 0.04 0.48 -0.26 -0.55 8.37 8.09 2j6xA1 LEU 326 HA -0.05 0.12 0.48 -0.75 4.35 4.15 2j6xA1 LEU 326 HB2 0.03 0.03 0.01 -0.04 1.64 1.66 2j6xA1 LEU 326 HB3 0.05 0.12 0.05 -0.04 1.64 1.82 2j6xA1 LEU 326 HG -0.05 -0.01 -0.18 -0.04 1.64 1.36 2j6xA1 LEU 326 HD13 0.03 -0.01 -0.40 -0.04 0.93 0.51 2j6xA1 LEU 326 HD23 0.18 -0.00 -0.11 -0.04 0.89 0.91 2j6xA1 ALA 327 H 0.13 0.47 -0.17 -0.55 8.40 8.29 2j6xA1 ALA 327 HA 0.22 0.38 0.56 -0.75 4.34 4.75 2j6xA1 ALA 327 HB3 0.20 0.00 0.18 -0.04 1.41 1.75 2j6xA1 LEU 328 H 0.08 0.26 -0.36 -0.55 8.37 7.81 2j6xA1 LEU 328 HA 0.04 0.08 0.22 -0.75 4.35 3.94 2j6xA1 LEU 328 HB2 0.02 0.02 0.07 -0.04 1.64 1.72 2j6xA1 LEU 328 HB3 0.01 -0.05 0.00 -0.04 1.64 1.55 2j6xA1 LEU 328 HG 0.07 0.15 0.02 -0.04 1.64 1.84 2j6xA1 LEU 328 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.77 2j6xA1 LEU 328 HD23 -0.00 -0.02 -0.31 -0.04 0.89 0.52 2j6xA1 GLY 329 H -0.02 0.15 -0.30 -0.55 8.43 7.72 2j6xA1 GLY 329 HA2 -0.05 0.18 0.58 -0.51 4.01 4.21 2j6xA1 GLY 329 HA3 -0.11 0.14 0.28 -0.51 4.01 3.81 2j6xA1 GLY 330 H -0.22 0.58 0.09 -0.55 8.43 8.34 2j6xA1 GLY 330 HA2 -1.11 0.09 0.34 -0.51 4.01 2.82 2j6xA1 GLY 330 HA3 -0.49 0.05 0.54 -0.51 4.01 3.60 2j6xA1 TRP 331 H 0.09 0.17 0.19 -0.55 7.97 7.88 2j6xA1 TRP 331 HA -0.04 0.11 0.34 -0.75 4.62 4.27 2j6xA1 TRP 331 HB2 -0.01 0.04 0.16 -0.04 3.23 3.38 2j6xA1 TRP 331 HB3 -0.05 -0.07 0.23 -0.04 3.23 3.29 2j6xA1 TRP 331 HD1 -0.05 -0.02 0.08 -0.04 7.22 7.18 2j6xA1 TRP 331 HE1 -0.06 0.03 -0.01 -0.04 10.20 10.12 2j6xA1 TRP 331 HE3 0.06 -0.08 -0.27 -0.04 7.59 7.25 2j6xA1 TRP 331 HZ2 -0.06 0.02 -0.04 -0.04 7.44 7.32 2j6xA1 TRP 331 HZ3 -0.11 0.04 -0.09 -0.04 7.13 6.93 2j6xA1 TRP 331 HH2 -0.05 0.04 -0.05 -0.04 7.19 7.08 2j6xA1 GLN 332 H -0.96 0.18 -0.16 -0.55 8.47 6.98 2j6xA1 GLN 332 HA -1.02 0.08 0.38 -0.75 4.36 3.05 2j6xA1 GLN 332 HB2 -0.98 0.05 -0.14 -0.04 2.15 1.04 2j6xA1 GLN 332 HB3 -1.76 -0.03 -0.33 -0.04 2.02 -0.15 2j6xA1 GLN 332 HG2 -2.43 0.05 -0.06 -0.04 2.40 -0.08 2j6xA1 GLN 332 HG3 -3.01 -0.06 -0.04 -0.04 2.39 -0.76 2j6xA1 GLN 332 HE21 -0.15 0.03 -0.04 -0.04 6.97 6.77 2j6xA1 GLN 332 HE22 -0.29 0.03 -0.05 -0.04 7.69 7.34 2j6xA1 GLY 333 H -0.30 0.29 -0.52 -0.55 8.43 7.34 2j6xA1 GLY 333 HA2 -0.06 -0.03 0.48 -0.51 4.01 3.89 2j6xA1 GLY 333 HA3 -0.08 0.19 0.19 -0.51 4.01 3.80 2j6xA1 ALA 334 H -0.03 0.57 -0.35 -0.55 8.40 8.05 2j6xA1 ALA 334 HA 0.03 -0.00 0.44 -0.75 4.34 4.05 2j6xA1 ALA 334 HB3 0.08 0.02 -0.02 -0.04 1.41 1.45 2j6xA1 TYR 335 H 0.19 0.54 -0.25 -0.55 8.29 8.21 2j6xA1 TYR 335 HA 0.16 0.03 0.37 -0.75 4.56 4.37 2j6xA1 TYR 335 HB2 0.31 0.06 0.13 -0.04 3.06 3.52 2j6xA1 TYR 335 HB3 0.08 0.10 0.14 -0.04 2.98 3.25 2j6xA1 TYR 335 HD2 0.32 0.07 -0.17 -0.04 7.15 7.33 2j6xA1 TYR 335 HE2 0.21 0.06 -0.22 -0.04 6.85 6.86 2j6xA1 SER 336 H 0.21 0.55 -0.21 -0.55 8.46 8.46 2j6xA1 SER 336 HA 0.24 0.02 0.43 -0.75 4.49 4.43 2j6xA1 SER 336 HB2 0.08 0.23 0.16 -0.04 3.95 4.38 2j6xA1 SER 336 HB3 0.09 0.07 0.07 -0.04 3.93 4.12 2j6xA1 VAL 337 H 0.05 0.36 -0.46 -0.55 8.24 7.64 2j6xA1 VAL 337 HA 0.03 -0.01 0.38 -0.75 4.13 3.78 2j6xA1 VAL 337 HB 0.02 0.17 0.07 -0.04 2.12 2.34 2j6xA1 VAL 337 HG13 0.12 -0.05 -0.29 -0.04 0.97 0.71 2j6xA1 VAL 337 HG23 0.00 0.09 0.03 -0.04 0.95 1.04 2j6xA1 LEU 338 H -0.08 0.44 -0.18 -0.55 8.37 8.00 2j6xA1 LEU 338 HA -0.28 -0.04 0.37 -0.75 4.35 3.65 2j6xA1 LEU 338 HB2 -0.44 0.12 0.07 -0.04 1.64 1.35 2j6xA1 LEU 338 HB3 -1.00 0.00 -0.08 -0.04 1.64 0.53 2j6xA1 LEU 338 HG -0.13 0.16 -0.05 -0.04 1.64 1.58 2j6xA1 LEU 338 HD13 -0.06 0.01 -0.22 -0.04 0.93 0.61 2j6xA1 LEU 338 HD23 -0.26 -0.03 -0.17 -0.04 0.89 0.39 2j6xA1 ASP 339 H -0.22 0.76 0.01 -0.55 8.40 8.40 2j6xA1 ASP 339 HA 0.16 0.04 0.51 -0.75 4.63 4.59 2j6xA1 ASP 339 HB2 -0.05 0.08 0.09 -0.04 2.71 2.79 2j6xA1 ASP 339 HB3 0.09 0.13 0.12 -0.04 2.70 3.00 2j6xA1 TYR 340 H 0.12 0.53 -0.32 -0.55 8.29 8.06 2j6xA1 TYR 340 HA -0.06 0.02 0.37 -0.75 4.56 4.14 2j6xA1 TYR 340 HB2 -0.10 0.05 0.09 -0.04 3.06 3.07 2j6xA1 TYR 340 HB3 -0.16 0.14 0.17 -0.04 2.98 3.09 2j6xA1 TYR 340 HD2 -0.52 0.12 -0.09 -0.04 7.15 6.61 2j6xA1 TYR 340 HE2 -0.46 0.15 -0.04 -0.04 6.85 6.46 2j6xA1 PHE 341 H 0.11 0.58 -0.11 -0.55 8.34 8.36 2j6xA1 PHE 341 HA -0.36 -0.13 0.33 -0.75 4.62 3.71 2j6xA1 PHE 341 HB2 -0.73 0.18 0.08 -0.04 3.15 2.64 2j6xA1 PHE 341 HB3 -0.84 -0.01 -0.13 -0.04 3.06 2.03 2j6xA1 PHE 341 HD2 -0.29 0.15 -0.18 -0.04 7.28 6.91 2j6xA1 PHE 341 HE2 -0.18 -0.11 -0.33 -0.04 7.38 6.72 2j6xA1 PHE 341 HZ -0.15 0.03 -0.16 -0.04 7.32 7.00 2j6xA1 GLN 342 H 0.17 0.53 -0.34 -0.55 8.47 8.29 2j6xA1 GLN 342 HA 0.35 0.01 0.41 -0.75 4.36 4.37 2j6xA1 GLN 342 HB2 0.57 0.13 0.10 -0.04 2.15 2.91 2j6xA1 GLN 342 HB3 0.26 0.08 0.15 -0.04 2.02 2.47 2j6xA1 GLN 342 HG2 0.25 -0.03 0.00 -0.04 2.40 2.58 2j6xA1 GLN 342 HG3 0.34 0.05 -0.05 -0.04 2.39 2.69 2j6xA1 GLN 342 HE21 0.03 0.00 -0.00 -0.04 6.97 6.96 2j6xA1 GLN 342 HE22 0.05 0.02 0.03 -0.04 7.69 7.75 2j6xA1 LYS 343 H 0.00 0.64 0.02 -0.55 8.42 8.53 2j6xA1 LYS 343 HA -0.01 0.05 0.47 -0.75 4.32 4.07 2j6xA1 LYS 343 HB2 -0.09 0.09 0.14 -0.04 1.87 1.97 2j6xA1 LYS 343 HB3 -0.05 -0.05 0.05 -0.04 1.79 1.69 2j6xA1 LYS 343 HG2 0.02 -0.02 0.04 -0.04 1.46 1.45 2j6xA1 LYS 343 HG3 0.04 0.10 0.08 -0.04 1.46 1.65 2j6xA1 LYS 343 HD2 0.03 0.00 -0.05 -0.04 1.69 1.63 2j6xA1 LYS 343 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 2j6xA1 LYS 343 HE2 0.03 -0.00 0.00 -0.04 2.99 2.98 2j6xA1 LYS 343 HE3 0.07 0.02 -0.00 -0.04 2.99 3.03 2j6xA1 ASP 344 H -0.31 0.62 -0.17 -0.55 8.40 7.99 2j6xA1 ASP 344 HA -0.27 0.05 0.49 -0.75 4.63 4.14 2j6xA1 ASP 344 HB2 -0.94 0.39 0.16 -0.04 2.71 2.28 2j6xA1 ASP 344 HB3 -0.40 -0.13 0.13 -0.04 2.70 2.26 2j6xA1 LEU 345 H -0.06 0.61 -0.09 -0.55 8.37 8.28 2j6xA1 LEU 345 HA -0.04 -0.04 0.46 -0.75 4.35 3.98 2j6xA1 LEU 345 HB2 0.11 -0.04 0.16 -0.04 1.64 1.82 2j6xA1 LEU 345 HB3 0.10 0.19 0.15 -0.04 1.64 2.03 2j6xA1 LEU 345 HG 0.03 -0.01 -0.22 -0.04 1.64 1.40 2j6xA1 LEU 345 HD13 0.03 -0.03 0.01 -0.04 0.93 0.90 2j6xA1 LEU 345 HD23 0.09 0.01 -0.03 -0.04 0.89 0.91 2j6xA1 THR 346 H -0.01 0.42 -0.21 -0.55 8.28 7.93 2j6xA1 THR 346 HA 0.00 0.07 0.42 -0.75 4.39 4.13 2j6xA1 THR 346 HB 0.00 0.05 0.09 -0.04 4.32 4.42 2j6xA1 THR 346 HG23 0.02 0.02 0.10 -0.04 1.22 1.31 2j6xA1 ARG 347 H -0.05 0.44 -0.17 -0.55 8.46 8.12 2j6xA1 ARG 347 HA -0.03 0.04 0.58 -0.75 4.34 4.17 2j6xA1 ARG 347 HB2 -0.05 0.02 0.14 -0.04 1.90 1.97 2j6xA1 ARG 347 HB3 -0.08 0.14 0.18 -0.04 1.80 2.00 2j6xA1 ARG 347 HG2 -0.04 -0.02 -0.30 -0.04 1.67 1.27 2j6xA1 ARG 347 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.61 2j6xA1 ARG 347 HD2 -0.04 -0.02 -0.02 -0.04 3.22 3.10 2j6xA1 ARG 347 HD3 -0.06 0.00 0.02 -0.04 3.22 3.14 2j6xA1 VAL 348 H -0.05 0.37 -0.16 -0.55 8.24 7.85 2j6xA1 VAL 348 HA -0.03 0.02 0.40 -0.75 4.13 3.77 2j6xA1 VAL 348 HB -0.04 0.10 0.09 -0.04 2.12 2.23 2j6xA1 VAL 348 HG13 -0.01 0.00 -0.15 -0.04 0.97 0.77 2j6xA1 VAL 348 HG23 -0.08 -0.01 -0.11 -0.04 0.95 0.71 2j6xA1 MET 349 H -0.01 0.66 -0.08 -0.55 8.47 8.49 2j6xA1 MET 349 HA 0.01 -0.01 0.48 -0.75 4.52 4.25 2j6xA1 MET 349 HB2 0.00 0.06 0.11 -0.04 2.15 2.28 2j6xA1 MET 349 HB3 0.01 0.27 -0.00 -0.04 2.03 2.27 2j6xA1 MET 349 HG2 0.01 -0.08 -0.05 -0.04 2.63 2.47 2j6xA1 MET 349 HG3 0.01 0.36 0.03 -0.04 2.56 2.92 2j6xA1 MET 349 HE3 0.01 0.04 -0.47 -0.04 2.10 1.64 2j6xA1 GLN 350 H -0.01 0.54 -0.13 -0.55 8.47 8.32 2j6xA1 GLN 350 HA 0.00 0.01 0.40 -0.75 4.36 4.02 2j6xA1 GLN 350 HB2 -0.01 0.01 0.14 -0.04 2.15 2.25 2j6xA1 GLN 350 HB3 -0.01 0.09 0.18 -0.04 2.02 2.24 2j6xA1 GLN 350 HG2 -0.01 -0.05 0.00 -0.04 2.40 2.30 2j6xA1 GLN 350 HG3 -0.00 0.01 -0.20 -0.04 2.39 2.15 2j6xA1 GLN 350 HE21 -0.00 0.30 0.03 -0.04 6.97 7.26 2j6xA1 GLN 350 HE22 -0.00 -0.05 0.02 -0.04 7.69 7.61 2j6xA1 LEU 351 H -0.01 0.46 -0.20 -0.55 8.37 8.08 2j6xA1 LEU 351 HA 0.00 0.09 0.50 -0.75 4.35 4.19 2j6xA1 LEU 351 HB2 -0.01 0.04 0.11 -0.04 1.64 1.74 2j6xA1 LEU 351 HB3 -0.00 -0.07 0.10 -0.04 1.64 1.63 2j6xA1 LEU 351 HG -0.02 0.19 0.07 -0.04 1.64 1.84 2j6xA1 LEU 351 HD13 -0.02 -0.03 -0.02 -0.04 0.93 0.81 2j6xA1 LEU 351 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2j6xA1 THR 352 H 0.01 0.45 -0.12 -0.55 8.28 8.07 2j6xA1 THR 352 HA 0.04 0.14 0.90 -0.75 4.39 4.72 2j6xA1 THR 352 HB 0.06 -0.00 0.13 -0.04 4.32 4.46 2j6xA1 THR 352 HG23 0.04 0.02 0.00 -0.04 1.22 1.24 2j6xA1 GLY 353 H 0.01 0.27 -0.33 -0.55 8.43 7.83 2j6xA1 GLY 353 HA2 0.01 -0.03 0.18 -0.51 4.01 3.66 2j6xA1 GLY 353 HA3 0.02 0.06 0.42 -0.51 4.01 4.00 2j6xA1 SER 354 H 0.01 0.69 0.04 -0.55 8.46 8.66 2j6xA1 SER 354 HA 0.02 0.12 0.79 -0.75 4.49 4.66 2j6xA1 SER 354 HB2 0.02 -0.08 0.08 -0.04 3.95 3.92 2j6xA1 SER 354 HB3 0.02 -0.00 -0.08 -0.04 3.93 3.83 2j6xA1 GLN 355 H 0.01 0.21 0.10 -0.55 8.47 8.24 2j6xA1 GLN 355 HA 0.00 0.08 0.55 -0.75 4.36 4.23 2j6xA1 GLN 355 HB2 0.01 0.09 0.08 -0.04 2.15 2.29 2j6xA1 GLN 355 HB3 0.01 -0.07 0.11 -0.04 2.02 2.03 2j6xA1 GLN 355 HG2 0.00 0.01 0.02 -0.04 2.40 2.39 2j6xA1 GLN 355 HG3 0.00 -0.04 -0.12 -0.04 2.39 2.19 2j6xA1 GLN 355 HE21 -0.00 0.45 -0.07 -0.04 6.97 7.31 2j6xA1 GLN 355 HE22 -0.00 -0.11 0.08 -0.04 7.69 7.62 2j6xA1 ASN 356 H 0.01 0.04 0.06 -0.55 8.53 8.09 2j6xA1 ASN 356 HA 0.00 0.43 0.88 -0.75 4.76 5.32 2j6xA1 ASN 356 HB2 0.00 -0.07 0.23 -0.04 2.88 3.01 2j6xA1 ASN 356 HB3 0.00 0.11 0.03 -0.04 2.79 2.89 2j6xA1 ASN 356 HD21 0.01 0.03 -0.01 -0.04 7.03 7.02 2j6xA1 ASN 356 HD22 0.00 0.08 -0.03 -0.04 7.74 7.75 2j6xA1 VAL 357 H 0.00 0.30 0.20 -0.55 8.24 8.19 2j6xA1 VAL 357 HA 0.02 0.08 0.34 -0.75 4.13 3.81 2j6xA1 VAL 357 HB 0.00 0.13 0.12 -0.04 2.12 2.32 2j6xA1 VAL 357 HG13 0.01 -0.01 -0.08 -0.04 0.97 0.86 2j6xA1 VAL 357 HG23 -0.00 0.06 -0.01 -0.04 0.95 0.95 2j6xA1 GLU 358 H 0.01 0.08 -0.04 -0.55 8.60 8.11 2j6xA1 GLU 358 HA 0.02 0.16 0.51 -0.75 4.29 4.23 2j6xA1 GLU 358 HB2 0.01 -0.06 0.03 -0.04 2.09 2.04 2j6xA1 GLU 358 HB3 0.02 0.07 0.00 -0.04 1.99 2.04 2j6xA1 GLU 358 HG2 0.02 -0.05 0.07 -0.04 2.34 2.33 2j6xA1 GLU 358 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2j6xA1 ASP 359 H 0.02 0.06 -0.46 -0.55 8.40 7.48 2j6xA1 ASP 359 HA 0.02 0.11 0.40 -0.75 4.63 4.41 2j6xA1 ASP 359 HB2 0.02 0.11 0.13 -0.04 2.71 2.93 2j6xA1 ASP 359 HB3 0.02 0.12 0.05 -0.04 2.70 2.85 2j6xA1 LEU 360 H 0.03 0.24 -0.23 -0.55 8.37 7.86 2j6xA1 LEU 360 HA 0.04 0.02 0.37 -0.75 4.35 4.02 2j6xA1 LEU 360 HB2 0.03 0.15 0.17 -0.04 1.64 1.94 2j6xA1 LEU 360 HB3 0.04 0.04 -0.09 -0.04 1.64 1.59 2j6xA1 LEU 360 HG 0.04 -0.06 -0.00 -0.04 1.64 1.58 2j6xA1 LEU 360 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.85 2j6xA1 LEU 360 HD23 0.03 -0.01 -0.06 -0.04 0.89 0.81 2j6xA1 LYS 361 H 0.04 0.25 -0.40 -0.55 8.42 7.75 2j6xA1 LYS 361 HA 0.05 0.13 -0.03 -0.75 4.32 3.72 2j6xA1 LYS 361 HB2 0.03 0.12 0.07 -0.04 1.87 2.05 2j6xA1 LYS 361 HB3 0.04 -0.02 0.10 -0.04 1.79 1.87 2j6xA1 LYS 361 HG2 0.04 0.07 0.04 -0.04 1.46 1.57 2j6xA1 LYS 361 HG3 0.04 0.08 0.09 -0.04 1.46 1.63 2j6xA1 LYS 361 HD2 0.03 -0.09 0.04 -0.04 1.69 1.63 2j6xA1 LYS 361 HD3 0.04 0.01 0.02 -0.04 1.68 1.70 2j6xA1 LYS 361 HE2 0.04 0.13 0.17 -0.04 2.99 3.30 2j6xA1 LYS 361 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 2j6xA1 GLY 362 H 0.04 0.35 -0.71 -0.55 8.43 7.57 2j6xA1 GLY 362 HA2 0.04 0.19 0.84 -0.51 4.01 4.57 2j6xA1 GLY 362 HA3 0.03 -0.10 0.27 -0.51 4.01 3.70 2j6xA1 LEU 363 H 0.06 0.37 -0.07 -0.55 8.37 8.19 2j6xA1 LEU 363 HA 0.07 -0.01 0.53 -0.75 4.35 4.18 2j6xA1 LEU 363 HB2 0.10 -0.01 0.05 -0.04 1.64 1.74 2j6xA1 LEU 363 HB3 0.11 0.05 0.03 -0.04 1.64 1.79 2j6xA1 LEU 363 HG 0.06 0.18 0.18 -0.04 1.64 2.02 2j6xA1 LEU 363 HD13 0.07 -0.04 -0.02 -0.04 0.93 0.90 2j6xA1 LEU 363 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 2j6xA1 ASP 364 H 0.09 0.09 0.20 -0.55 8.40 8.23 2j6xA1 ASP 364 HA 0.12 0.09 0.69 -0.75 4.63 4.78 2j6xA1 ASP 364 HB2 0.09 -0.03 0.14 -0.04 2.71 2.88 2j6xA1 ASP 364 HB3 0.21 -0.01 -0.06 -0.04 2.70 2.80 2j6xA1 LEU 365 H 0.17 0.19 0.11 -0.55 8.37 8.29 2j6xA1 LEU 365 HA 0.18 0.23 0.87 -0.75 4.35 4.88 2j6xA1 LEU 365 HB2 0.13 -0.04 -0.02 -0.04 1.64 1.67 2j6xA1 LEU 365 HB3 0.16 -0.04 -0.12 -0.04 1.64 1.60 2j6xA1 LEU 365 HG 0.15 0.09 -0.43 -0.04 1.64 1.40 2j6xA1 LEU 365 HD13 0.19 -0.00 -0.17 -0.04 0.93 0.91 2j6xA1 LEU 365 HD23 0.16 0.01 -0.24 -0.04 0.89 0.78 2j6xA1 PHE 366 H 0.02 0.76 0.20 -0.55 8.34 8.77 2j6xA1 PHE 366 HA 0.01 0.04 0.70 -0.75 4.62 4.61 2j6xA1 PHE 366 HB2 -0.85 0.04 -0.01 -0.04 3.15 2.28 2j6xA1 PHE 366 HB3 -0.21 -0.07 0.06 -0.04 3.06 2.79 2j6xA1 PHE 366 HD2 0.03 -0.04 -0.21 -0.04 7.28 7.02 2j6xA1 PHE 366 HE2 0.12 -0.04 -0.03 -0.04 7.38 7.38 2j6xA1 PHE 366 HZ 0.09 -0.05 0.00 -0.04 7.32 7.32 2j6xA1 ASP 367 H -0.41 0.13 0.17 -0.55 8.40 7.75 2j6xA1 ASP 367 HA -0.01 0.20 0.69 -0.75 4.63 4.75 2j6xA1 ASP 367 HB2 -0.12 0.03 0.12 -0.04 2.71 2.71 2j6xA1 ASP 367 HB3 -0.23 -0.05 0.15 -0.04 2.70 2.53 2j6xA1 ASN 368 H 0.10 0.73 0.23 -0.55 8.53 9.05 2j6xA1 ASN 368 HA 0.17 0.15 0.91 -0.75 4.76 5.24 2j6xA1 ASN 368 HB2 0.41 0.01 -0.08 -0.04 2.88 3.18 2j6xA1 ASN 368 HB3 0.27 0.16 0.20 -0.04 2.79 3.38 2j6xA1 ASN 368 HD21 0.46 0.27 -0.02 -0.04 7.03 7.70 2j6xA1 ASN 368 HD22 0.34 0.61 0.08 -0.04 7.74 8.73 2j6xA1 PRO 369 HA -0.14 0.11 0.49 -0.51 4.44 4.40 2j6xA1 PRO 369 HB2 -0.31 0.01 0.03 -0.04 2.28 1.97 2j6xA1 PRO 369 HB3 -0.19 0.03 0.07 -0.04 2.02 1.89 2j6xA1 PRO 369 HG2 -0.73 0.01 0.04 -0.04 2.03 1.30 2j6xA1 PRO 369 HG3 -0.27 0.05 0.05 -0.04 2.03 1.82 2j6xA1 PRO 369 HD2 -0.03 0.08 0.25 -0.04 3.68 3.94 2j6xA1 PRO 369 HD3 -0.14 0.30 -0.04 -0.04 3.65 3.73 2j6xA1 TYR 370 H -0.02 0.12 -0.27 -0.55 8.29 7.57 2j6xA1 TYR 370 HA -0.03 0.09 0.38 -0.75 4.56 4.25 2j6xA1 TYR 370 HB2 -0.28 0.09 -0.00 -0.04 3.06 2.83 2j6xA1 TYR 370 HB3 -0.13 -0.17 0.00 -0.04 2.98 2.64 2j6xA1 TYR 370 HD2 -0.16 -0.00 0.02 -0.04 7.15 6.96 2j6xA1 TYR 370 HE2 -0.07 0.01 -0.00 -0.04 6.85 6.74 2j6xA1 GLY 371 H 0.16 0.26 -0.36 -0.55 8.43 7.95 2j6xA1 GLY 371 HA2 0.32 0.13 0.19 -0.51 4.01 4.14 2j6xA1 GLY 371 HA3 0.20 -0.01 0.31 -0.51 4.01 4.01 2j6xA1 TYR 372 H 0.33 0.10 0.14 -0.55 8.29 8.32 2j6xA1 TYR 372 HA 0.15 0.14 0.11 -0.75 4.56 4.21 2j6xA1 TYR 372 HB2 0.08 -0.01 0.11 -0.04 3.06 3.20 2j6xA1 TYR 372 HB3 0.08 -0.02 0.06 -0.04 2.98 3.06 2j6xA1 TYR 372 HD2 0.05 0.01 -0.07 -0.04 7.15 7.09 2j6xA1 TYR 372 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2j6xA1 GLU 373 H 0.22 0.09 -0.05 -0.55 8.60 8.32 2j6xA1 GLU 373 HA 0.07 0.12 0.50 -0.75 4.29 4.23 2j6xA1 GLU 373 HB2 0.13 0.02 0.02 -0.04 2.09 2.23 2j6xA1 GLU 373 HB3 0.10 0.03 0.07 -0.04 1.99 2.14 2j6xA1 GLU 373 HG2 0.21 -0.09 0.01 -0.04 2.34 2.43 2j6xA1 GLU 373 HG3 0.13 0.01 0.01 -0.04 2.34 2.45 2j6xA1 TYR 374 H 0.21 0.17 -0.65 -0.55 8.29 7.47 2j6xA1 TYR 374 HA 0.08 0.05 -0.06 -0.75 4.56 3.87 2j6xA1 TYR 374 HB2 -0.06 0.08 -0.46 -0.04 3.06 2.58 2j6xA1 TYR 374 HB3 -0.07 0.05 0.01 -0.04 2.98 2.93 2j6xA1 TYR 374 HD2 -0.02 0.10 -0.04 -0.04 7.15 7.15 2j6xA1 TYR 374 HE2 0.04 0.00 -0.02 -0.04 6.85 6.83