============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. HIS 1 0.900 75.831 82.262 -10.344 -99.200 -91.000 HIS 2 0.900 76.485 91.131 -14.446 -99.200 -91.000 PHE 13 1.000 102.262 98.285 -9.126 -99.200 -91.000 PHE 18 1.000 89.271 104.579 -12.015 -99.200 -91.000 TRP 19 1.040 82.271 108.228 -8.145 -99.200 -91.000 TRP6 19 1.020 82.366 108.791 -5.854 -99.200 -91.000 PHE 52 1.000 96.511 87.785 -3.641 -99.200 -91.000 HIS 55 0.900 106.804 81.732 6.328 -99.200 -91.000 HIS 57 0.900 104.813 78.641 9.617 -99.200 -91.000 PHE 71 1.000 114.113 79.865 15.307 -99.200 -91.000 TRP 74 1.040 108.384 81.179 19.166 -99.200 -91.000 TRP6 74 1.020 108.075 80.024 17.108 -99.200 -91.000 PHE 76 1.000 114.401 72.753 18.204 -99.200 -91.000 TYR 91 0.840 87.287 73.038 9.105 -99.200 -91.000 TYR 92 0.840 86.056 73.794 13.890 -99.200 -91.000 HIS 102 0.900 93.765 92.685 10.099 -99.200 -91.000 PHE 107 1.000 96.164 80.699 4.122 -99.200 -91.000 TYR 110 0.840 101.287 74.081 11.734 -99.200 -91.000 PHE 111 1.000 101.230 69.918 12.832 -99.200 -91.000 HIS 112 0.900 97.209 67.003 11.940 -99.200 -91.000 TRP 115 1.040 92.138 66.874 8.572 -99.200 -91.000 TRP6 115 1.020 89.872 66.469 9.121 -99.200 -91.000 PHE 123 1.000 86.989 82.859 5.864 -99.200 -91.000 TYR 150 0.840 100.897 68.502 -7.296 -99.200 -91.000 TRP 153 1.040 92.945 68.944 -0.597 -99.200 -91.000 TRP6 153 1.020 90.873 70.061 -0.450 -99.200 -91.000 PHE 156 1.000 88.279 72.647 -3.950 -99.200 -91.000 PHE 161 1.000 97.563 77.236 -8.566 -99.200 -91.000 PHE 164 1.000 106.007 68.914 -3.370 -99.200 -91.000 HIS 167 0.900 112.059 74.956 10.004 -99.200 -91.000 TYR 170 0.840 117.668 75.933 10.795 -99.200 -91.000 TYR 176 0.840 113.468 65.391 3.022 -99.200 -91.000 PHE 181 1.000 114.733 73.647 -3.884 -99.200 -91.000 HIS 194 0.900 110.418 78.775 8.318 -99.200 -91.000 TYR 196 0.840 121.561 82.339 3.730 -99.200 -91.000 TYR 203 0.840 122.156 77.976 5.108 -99.200 -91.000 HIS 222 0.900 111.544 84.332 8.292 -99.200 -91.000 HIS 225 0.900 121.053 87.505 10.055 -99.200 -91.000 TYR 230 0.840 125.402 83.586 -2.009 -99.200 -91.000 PHE 231 1.000 121.252 91.171 -1.378 -99.200 -91.000 PHE 239 1.000 115.507 83.609 -3.543 -99.200 -91.000 PHE 240 1.000 108.174 85.290 -7.220 -99.200 -91.000 HIS 243 0.900 110.813 92.557 5.215 -99.200 -91.000 HIS 263 0.900 122.095 94.701 -5.169 -99.200 -91.000 PHE 282 1.000 95.799 97.132 4.128 -99.200 -91.000 PHE 283 1.000 102.328 95.588 12.983 -99.200 -91.000 TYR 309 0.840 102.079 92.266 -10.672 -99.200 -91.000 PHE 316 1.000 96.210 81.745 -6.453 -99.200 -91.000 TRP 325 1.040 94.525 91.396 -14.729 -99.200 -91.000 TRP6 325 1.020 96.602 91.235 -13.599 -99.200 -91.000 PHE 339 1.000 90.915 116.278 6.485 -99.200 -91.000 HIS 347 0.900 96.167 110.060 4.414 -99.200 -91.000 HIS 350 0.900 104.270 105.482 5.358 -99.200 -91.000 PHE 352 1.000 93.262 100.506 6.360 -99.200 -91.000 PHE 357 1.000 81.725 98.299 4.674 -99.200 -91.000 TRP 364 1.040 80.534 91.007 -1.277 -99.200 -91.000 TRP6 364 1.020 82.290 92.597 -1.481 -99.200 -91.000 TYR 366 0.840 85.452 91.539 7.800 -99.200 -91.000 PHE 367 1.000 79.400 94.187 2.535 -99.200 -91.000 TYR 371 0.840 84.657 86.921 9.853 -99.200 -91.000 TYR 391 0.840 96.997 76.207 24.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j6pA1 HIS -1 HA 0.00 -0.08 0.29 -0.75 4.63 4.10 1j6pA1 HIS -1 HB2 0.03 -0.04 0.12 -0.04 3.26 3.33 1j6pA1 HIS -1 HB3 0.03 -0.03 0.01 -0.04 3.20 3.17 1j6pA1 HIS -1 HD2 0.00 0.01 0.05 -0.04 6.97 6.99 1j6pA1 HIS -1 HE1 -0.01 0.00 0.03 -0.04 7.75 7.73 1j6pA1 HIS 0 H 0.16 0.22 0.09 -0.55 8.41 8.34 1j6pA1 HIS 0 HA 0.02 0.39 0.60 -0.75 4.63 4.88 1j6pA1 HIS 0 HB2 0.04 0.08 -0.03 -0.04 3.26 3.30 1j6pA1 HIS 0 HB3 0.04 -0.07 0.02 -0.04 3.20 3.15 1j6pA1 HIS 0 HD2 0.02 -0.01 -0.00 -0.04 6.97 6.93 1j6pA1 HIS 0 HE1 0.02 -0.02 -0.11 -0.04 7.75 7.60 1j6pA1 ILE 2 HA -0.03 0.12 0.46 -0.75 4.18 3.97 1j6pA1 ILE 2 HB 0.06 -0.17 0.16 -0.04 1.89 1.90 1j6pA1 ILE 2 HG12 -0.02 -0.07 0.09 -0.04 1.49 1.45 1j6pA1 ILE 2 HG13 0.10 0.01 -0.01 -0.04 1.21 1.27 1j6pA1 ILE 2 HG23 0.04 0.01 -0.22 -0.04 0.93 0.72 1j6pA1 ILE 2 HD13 0.10 0.01 -0.05 -0.04 0.88 0.91 1j6pA1 ILE 3 H 0.02 0.58 0.36 -0.55 8.25 8.65 1j6pA1 ILE 3 HA 0.08 0.20 1.09 -0.75 4.18 4.80 1j6pA1 ILE 3 HB 0.23 0.00 0.09 -0.04 1.89 2.17 1j6pA1 ILE 3 HG12 0.10 -0.03 -0.34 -0.04 1.49 1.18 1j6pA1 ILE 3 HG13 0.22 0.04 -0.12 -0.04 1.21 1.31 1j6pA1 ILE 3 HG23 0.15 0.03 -0.16 -0.04 0.93 0.91 1j6pA1 ILE 3 HD13 0.01 -0.02 0.07 -0.04 0.88 0.90 1j6pA1 GLY 4 H 0.03 0.53 0.26 -0.55 8.43 8.71 1j6pA1 GLY 4 HA2 -0.10 0.05 0.23 -0.51 4.01 3.68 1j6pA1 GLY 4 HA3 -0.08 0.14 1.24 -0.51 4.01 4.81 1j6pA1 ASN 5 H -0.14 0.54 0.32 -0.55 8.53 8.70 1j6pA1 ASN 5 HA -0.03 0.06 0.34 -0.75 4.76 4.37 1j6pA1 ASN 5 HB2 0.08 0.04 -0.05 -0.04 2.88 2.90 1j6pA1 ASN 5 HB3 0.03 0.08 0.44 -0.04 2.79 3.30 1j6pA1 ASN 5 HD21 0.29 -0.03 0.06 -0.04 7.03 7.32 1j6pA1 ASN 5 HD22 0.17 -0.03 0.14 -0.04 7.74 7.98 1j6pA1 CYS 6 H -0.77 0.50 0.23 -0.55 8.50 7.92 1j6pA1 CYS 6 HA -2.12 -0.01 0.50 -0.75 4.58 2.19 1j6pA1 CYS 6 HB2 -0.48 0.22 0.16 -0.04 2.97 2.83 1j6pA1 CYS 6 HB3 -0.42 0.02 -0.78 -0.04 2.97 1.75 1j6pA1 LEU 7 H -0.54 0.27 0.22 -0.55 8.37 7.78 1j6pA1 LEU 7 HA -0.31 0.09 0.41 -0.75 4.35 3.79 1j6pA1 LEU 7 HB2 -0.17 0.09 0.14 -0.04 1.64 1.66 1j6pA1 LEU 7 HB3 -0.14 0.01 -0.05 -0.04 1.64 1.43 1j6pA1 LEU 7 HG 0.05 -0.07 0.01 -0.04 1.64 1.59 1j6pA1 LEU 7 HD13 0.04 0.01 -0.05 -0.04 0.93 0.89 1j6pA1 LEU 7 HD23 0.17 -0.00 -0.28 -0.04 0.89 0.74 1j6pA1 ILE 8 H -0.53 0.54 0.41 -0.55 8.25 8.12 1j6pA1 ILE 8 HA -0.30 0.16 0.88 -0.75 4.18 4.16 1j6pA1 ILE 8 HB -1.43 -0.02 0.11 -0.04 1.89 0.50 1j6pA1 ILE 8 HG12 -0.46 0.09 -0.10 -0.04 1.49 0.98 1j6pA1 ILE 8 HG13 -0.26 -0.03 -0.21 -0.04 1.21 0.67 1j6pA1 ILE 8 HG23 -0.24 -0.01 -0.22 -0.04 0.93 0.42 1j6pA1 ILE 8 HD13 -0.22 0.02 -0.28 -0.04 0.88 0.36 1j6pA1 LEU 9 H -0.17 0.93 0.14 -0.55 8.37 8.73 1j6pA1 LEU 9 HA -0.11 0.08 0.73 -0.75 4.35 4.29 1j6pA1 LEU 9 HB2 -0.08 -0.09 -0.09 -0.04 1.64 1.34 1j6pA1 LEU 9 HB3 -0.06 0.11 0.07 -0.04 1.64 1.72 1j6pA1 LEU 9 HG -0.03 -0.01 -0.30 -0.04 1.64 1.26 1j6pA1 LEU 9 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 1j6pA1 LEU 9 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 1j6pA1 LYS 10 H -0.01 0.16 -0.00 -0.55 8.42 8.02 1j6pA1 LYS 10 HA -0.05 0.06 0.37 -0.75 4.32 3.94 1j6pA1 LYS 10 HB2 0.01 -0.07 0.10 -0.04 1.87 1.88 1j6pA1 LYS 10 HB3 -0.08 0.02 -0.03 -0.04 1.79 1.66 1j6pA1 LYS 10 HG2 0.12 0.12 0.06 -0.04 1.46 1.71 1j6pA1 LYS 10 HG3 0.46 -0.02 -0.01 -0.04 1.46 1.85 1j6pA1 LYS 10 HD2 0.09 -0.04 0.01 -0.04 1.69 1.70 1j6pA1 LYS 10 HD3 -0.01 0.03 0.02 -0.04 1.68 1.67 1j6pA1 LYS 10 HE2 0.13 0.03 0.00 -0.04 2.99 3.11 1j6pA1 LYS 10 HE3 0.14 -0.02 -0.04 -0.04 2.99 3.03 1j6pA1 ASP 11 H -0.11 0.16 -0.01 -0.55 8.40 7.90 1j6pA1 ASP 11 HA -0.07 0.31 0.46 -0.75 4.63 4.58 1j6pA1 ASP 11 HB2 -0.46 -0.02 0.23 -0.04 2.71 2.42 1j6pA1 ASP 11 HB3 -0.30 0.16 0.05 -0.04 2.70 2.56 1j6pA1 PHE 12 H -0.02 0.25 0.14 -0.55 8.34 8.15 1j6pA1 PHE 12 HA 0.00 0.12 0.26 -0.75 4.62 4.24 1j6pA1 PHE 12 HB2 0.01 0.18 0.09 -0.04 3.15 3.39 1j6pA1 PHE 12 HB3 0.02 0.10 -0.14 -0.04 3.06 3.00 1j6pA1 PHE 12 HD2 -0.01 0.03 -0.09 -0.04 7.28 7.17 1j6pA1 PHE 12 HE2 -0.23 0.02 -0.00 -0.04 7.38 7.12 1j6pA1 PHE 12 HZ -0.19 0.02 -0.01 -0.04 7.32 7.10 1j6pA1 SER 13 H -0.84 0.01 -0.33 -0.55 8.46 6.75 1j6pA1 SER 13 HA -0.00 0.19 0.81 -0.75 4.49 4.74 1j6pA1 SER 13 HB2 -0.11 -0.01 0.09 -0.04 3.95 3.87 1j6pA1 SER 13 HB3 -0.39 0.01 0.00 -0.04 3.93 3.51 1j6pA1 SER 14 H -0.15 0.28 -0.17 -0.55 8.46 7.88 1j6pA1 SER 14 HA -0.05 0.21 0.97 -0.75 4.49 4.87 1j6pA1 SER 14 HB2 -0.00 -0.00 0.15 -0.04 3.95 4.05 1j6pA1 SER 14 HB3 -0.09 -0.03 -0.06 -0.04 3.93 3.71 1j6pA1 GLU 15 H 0.02 0.09 0.18 -0.55 8.60 8.35 1j6pA1 GLU 15 HA 0.01 0.20 0.87 -0.75 4.29 4.61 1j6pA1 GLU 15 HB2 0.04 -0.05 0.11 -0.04 2.09 2.15 1j6pA1 GLU 15 HB3 0.03 0.08 0.13 -0.04 1.99 2.19 1j6pA1 GLU 15 HG2 0.00 -0.03 -0.06 -0.04 2.34 2.21 1j6pA1 GLU 15 HG3 0.01 -0.03 0.03 -0.04 2.34 2.31 1j6pA1 PRO 16 HA -0.12 0.41 0.56 -0.51 4.44 4.78 1j6pA1 PRO 16 HB2 -0.01 -0.04 -0.00 -0.04 2.28 2.18 1j6pA1 PRO 16 HB3 -0.09 -0.01 -0.06 -0.04 2.02 1.82 1j6pA1 PRO 16 HG2 -0.03 -0.02 0.03 -0.04 2.03 1.97 1j6pA1 PRO 16 HG3 -0.05 0.10 -0.02 -0.04 2.03 2.03 1j6pA1 PRO 16 HD2 0.00 0.06 0.22 -0.04 3.68 3.93 1j6pA1 PRO 16 HD3 -0.01 0.17 0.25 -0.04 3.65 4.02 1j6pA1 PHE 17 H -0.48 0.49 0.44 -0.55 8.34 8.24 1j6pA1 PHE 17 HA 0.08 0.08 0.69 -0.75 4.62 4.72 1j6pA1 PHE 17 HB2 0.06 -0.05 0.14 -0.04 3.15 3.26 1j6pA1 PHE 17 HB3 0.02 0.08 -0.04 -0.04 3.06 3.08 1j6pA1 PHE 17 HD2 0.01 0.19 -0.16 -0.04 7.28 7.28 1j6pA1 PHE 17 HE2 -0.03 0.03 -0.09 -0.04 7.38 7.26 1j6pA1 PHE 17 HZ -0.04 0.01 -0.10 -0.04 7.32 7.16 1j6pA1 TRP 18 H 0.42 0.10 0.16 -0.55 7.97 8.10 1j6pA1 TRP 18 HA -0.03 0.19 0.43 -0.75 4.62 4.46 1j6pA1 TRP 18 HB2 0.04 -0.01 0.08 -0.04 3.23 3.29 1j6pA1 TRP 18 HB3 0.07 -0.08 0.09 -0.04 3.23 3.26 1j6pA1 TRP 18 HD1 0.04 0.07 -0.46 -0.04 7.22 6.83 1j6pA1 TRP 18 HE1 0.01 -0.00 -0.15 -0.04 10.20 10.02 1j6pA1 TRP 18 HE3 -0.01 -0.00 -0.10 -0.04 7.59 7.43 1j6pA1 TRP 18 HZ2 -0.00 0.08 -0.02 -0.04 7.44 7.46 1j6pA1 TRP 18 HZ3 -0.02 0.01 0.01 -0.04 7.13 7.09 1j6pA1 TRP 18 HH2 -0.02 -0.05 0.07 -0.04 7.19 7.15 1j6pA1 GLY 19 H -0.45 0.49 0.38 -0.55 8.43 8.31 1j6pA1 GLY 19 HA2 0.19 0.13 0.39 -0.51 4.01 4.20 1j6pA1 GLY 19 HA3 0.22 0.24 0.61 -0.51 4.01 4.57 1j6pA1 ALA 20 H 0.09 0.69 0.39 -0.55 8.40 9.02 1j6pA1 ALA 20 HA -0.06 0.10 0.84 -0.75 4.34 4.46 1j6pA1 ALA 20 HB3 0.02 -0.01 -0.17 -0.04 1.41 1.21 1j6pA1 VAL 21 H -0.00 0.85 0.39 -0.55 8.24 8.93 1j6pA1 VAL 21 HA 0.02 0.18 1.22 -0.75 4.13 4.79 1j6pA1 VAL 21 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 1j6pA1 VAL 21 HG13 -0.01 0.01 -0.20 -0.04 0.97 0.73 1j6pA1 VAL 21 HG23 -0.02 0.00 -0.19 -0.04 0.95 0.70 1j6pA1 GLU 22 H 0.01 0.84 0.39 -0.55 8.60 9.29 1j6pA1 GLU 22 HA -0.07 0.14 0.93 -0.75 4.29 4.53 1j6pA1 GLU 22 HB2 0.02 0.01 0.03 -0.04 2.09 2.10 1j6pA1 GLU 22 HB3 0.01 -0.11 0.26 -0.04 1.99 2.11 1j6pA1 GLU 22 HG2 -0.02 -0.08 -0.17 -0.04 2.34 2.03 1j6pA1 GLU 22 HG3 -0.19 0.10 0.01 -0.04 2.34 2.21 1j6pA1 ILE 23 H -0.18 0.27 0.27 -0.55 8.25 8.06 1j6pA1 ILE 23 HA -0.07 0.23 1.07 -0.75 4.18 4.65 1j6pA1 ILE 23 HB -0.14 0.01 0.08 -0.04 1.89 1.79 1j6pA1 ILE 23 HG12 -0.08 0.04 -0.24 -0.04 1.49 1.17 1j6pA1 ILE 23 HG13 -0.07 -0.17 -0.63 -0.04 1.21 0.31 1j6pA1 ILE 23 HG23 -0.13 0.03 -0.24 -0.04 0.93 0.55 1j6pA1 ILE 23 HD13 -0.13 0.01 -0.13 -0.04 0.88 0.59 1j6pA1 GLU 24 H -0.05 0.66 0.24 -0.55 8.60 8.91 1j6pA1 GLU 24 HA -0.03 0.29 0.78 -0.75 4.29 4.57 1j6pA1 GLU 24 HB2 0.04 -0.10 -0.16 -0.04 2.09 1.83 1j6pA1 GLU 24 HB3 0.03 -0.04 0.05 -0.04 1.99 1.99 1j6pA1 GLU 24 HG2 0.07 -0.02 -0.07 -0.04 2.34 2.27 1j6pA1 GLU 24 HG3 0.14 0.39 0.27 -0.04 2.34 3.09 1j6pA1 ASN 25 H -0.01 0.39 0.16 -0.55 8.53 8.52 1j6pA1 ASN 25 HA -0.05 0.08 0.39 -0.75 4.76 4.42 1j6pA1 ASN 25 HB2 0.00 0.10 -0.07 -0.04 2.88 2.87 1j6pA1 ASN 25 HB3 -0.01 0.01 0.21 -0.04 2.79 2.96 1j6pA1 ASN 25 HD21 0.05 -0.05 -0.02 -0.04 7.03 6.97 1j6pA1 ASN 25 HD22 0.03 0.01 -0.08 -0.04 7.74 7.65 1j6pA1 GLY 26 H -0.09 0.10 -0.23 -0.55 8.43 7.67 1j6pA1 GLY 26 HA2 -0.09 0.06 -0.23 -0.51 4.01 3.23 1j6pA1 GLY 26 HA3 -0.07 0.15 0.28 -0.51 4.01 3.86 1j6pA1 THR 27 H -0.03 0.39 -0.50 -0.55 8.28 7.60 1j6pA1 THR 27 HA 0.02 0.13 1.00 -0.75 4.39 4.79 1j6pA1 THR 27 HB 0.04 0.02 -0.07 -0.04 4.32 4.27 1j6pA1 THR 27 HG23 -0.00 0.03 -0.20 -0.04 1.22 1.00 1j6pA1 ILE 28 H 0.09 0.78 0.16 -0.55 8.25 8.73 1j6pA1 ILE 28 HA 0.01 0.11 0.74 -0.75 4.18 4.28 1j6pA1 ILE 28 HB 0.13 0.16 0.11 -0.04 1.89 2.24 1j6pA1 ILE 28 HG12 0.02 -0.06 -0.17 -0.04 1.49 1.24 1j6pA1 ILE 28 HG13 0.06 0.02 -0.32 -0.04 1.21 0.93 1j6pA1 ILE 28 HG23 0.04 -0.05 -0.43 -0.04 0.93 0.46 1j6pA1 ILE 28 HD13 0.08 -0.01 -0.04 -0.04 0.88 0.87 1j6pA1 LYS 29 H 0.00 0.61 0.37 -0.55 8.42 8.85 1j6pA1 LYS 29 HA 0.04 0.10 0.62 -0.75 4.32 4.32 1j6pA1 LYS 29 HB2 0.02 0.03 -0.02 -0.04 1.87 1.86 1j6pA1 LYS 29 HB3 0.02 -0.07 0.00 -0.04 1.79 1.71 1j6pA1 LYS 29 HG2 0.05 -0.04 -0.10 -0.04 1.46 1.33 1j6pA1 LYS 29 HG3 0.05 0.03 0.01 -0.04 1.46 1.51 1j6pA1 LYS 29 HD2 0.11 0.04 -0.08 -0.04 1.69 1.72 1j6pA1 LYS 29 HD3 0.12 -0.04 -0.08 -0.04 1.68 1.64 1j6pA1 LYS 29 HE2 0.07 0.04 -0.03 -0.04 2.99 3.02 1j6pA1 LYS 29 HE3 0.09 -0.03 -0.04 -0.04 2.99 2.98 1j6pA1 ARG 30 H 0.02 0.35 0.26 -0.55 8.46 8.54 1j6pA1 ARG 30 HA 0.04 0.12 0.61 -0.75 4.34 4.36 1j6pA1 ARG 30 HB2 0.04 -0.06 -0.05 -0.04 1.90 1.78 1j6pA1 ARG 30 HB3 0.04 0.03 -0.02 -0.04 1.80 1.81 1j6pA1 ARG 30 HG2 0.04 0.18 0.05 -0.04 1.67 1.90 1j6pA1 ARG 30 HG3 0.05 -0.09 -0.55 -0.04 1.67 1.04 1j6pA1 ARG 30 HD2 0.05 -0.04 -0.08 -0.04 3.22 3.10 1j6pA1 ARG 30 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1j6pA1 VAL 31 H 0.04 0.22 0.13 -0.55 8.24 8.08 1j6pA1 VAL 31 HA 0.06 0.19 0.96 -0.75 4.13 4.59 1j6pA1 VAL 31 HB 0.05 -0.05 0.14 -0.04 2.12 2.22 1j6pA1 VAL 31 HG13 0.21 0.02 -0.11 -0.04 0.97 1.05 1j6pA1 VAL 31 HG23 0.03 0.04 -0.27 -0.04 0.95 0.72 1j6pA1 LEU 32 H 0.08 0.81 0.33 -0.55 8.37 9.05 1j6pA1 LEU 32 HA 0.06 0.15 0.95 -0.75 4.35 4.76 1j6pA1 LEU 32 HB2 0.08 -0.07 -0.04 -0.04 1.64 1.57 1j6pA1 LEU 32 HB3 0.07 0.06 -0.06 -0.04 1.64 1.67 1j6pA1 LEU 32 HG 0.05 -0.01 -0.27 -0.04 1.64 1.37 1j6pA1 LEU 32 HD13 0.06 -0.00 -0.17 -0.04 0.93 0.77 1j6pA1 LEU 32 HD23 0.05 0.02 -0.20 -0.04 0.89 0.72 1j6pA1 GLN 33 H 0.06 0.15 0.19 -0.55 8.47 8.33 1j6pA1 GLN 33 HA 0.27 0.27 1.00 -0.75 4.36 5.15 1j6pA1 GLN 33 HB2 0.00 -0.04 0.11 -0.04 2.15 2.18 1j6pA1 GLN 33 HB3 0.02 -0.00 0.08 -0.04 2.02 2.07 1j6pA1 GLN 33 HG2 -0.48 0.06 -0.06 -0.04 2.40 1.88 1j6pA1 GLN 33 HG3 -0.10 -0.02 -0.13 -0.04 2.39 2.10 1j6pA1 GLN 33 HE21 -0.13 -0.02 0.01 -0.04 6.97 6.79 1j6pA1 GLN 33 HE22 -0.13 0.05 0.01 -0.04 7.69 7.58 1j6pA1 GLY 34 H 0.31 0.61 0.21 -0.55 8.43 9.01 1j6pA1 GLY 34 HA2 0.22 -0.04 0.28 -0.51 4.01 3.96 1j6pA1 GLY 34 HA3 0.13 0.11 0.57 -0.51 4.01 4.31 1j6pA1 GLU 35 H 0.11 0.09 0.11 -0.55 8.60 8.37 1j6pA1 GLU 35 HA 0.30 0.09 0.56 -0.75 4.29 4.48 1j6pA1 GLU 35 HB2 0.06 -0.02 0.09 -0.04 2.09 2.18 1j6pA1 GLU 35 HB3 0.11 0.05 -0.00 -0.04 1.99 2.10 1j6pA1 GLU 35 HG2 0.06 0.04 -0.05 -0.04 2.34 2.35 1j6pA1 GLU 35 HG3 -0.04 -0.07 0.01 -0.04 2.34 2.20 1j6pA1 VAL 36 H 0.15 0.26 0.11 -0.55 8.24 8.21 1j6pA1 VAL 36 HA 0.07 0.12 0.57 -0.75 4.13 4.13 1j6pA1 VAL 36 HB 0.08 -0.01 -0.27 -0.04 2.12 1.89 1j6pA1 VAL 36 HG13 0.06 0.04 -0.01 -0.04 0.97 1.02 1j6pA1 VAL 36 HG23 0.09 0.01 -0.52 -0.04 0.95 0.49 1j6pA1 LYS 37 H 0.06 0.12 0.06 -0.55 8.42 8.11 1j6pA1 LYS 37 HA 0.06 0.06 0.53 -0.75 4.32 4.21 1j6pA1 LYS 37 HB2 0.05 -0.01 0.09 -0.04 1.87 1.96 1j6pA1 LYS 37 HB3 0.05 0.07 -0.02 -0.04 1.79 1.85 1j6pA1 LYS 37 HG2 0.04 0.02 -0.02 -0.04 1.46 1.46 1j6pA1 LYS 37 HG3 0.04 -0.05 0.02 -0.04 1.46 1.42 1j6pA1 LYS 37 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.68 1j6pA1 LYS 37 HD3 0.03 0.03 -0.02 -0.04 1.68 1.69 1j6pA1 LYS 37 HE2 0.03 0.00 -0.02 -0.04 2.99 2.95 1j6pA1 LYS 37 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1j6pA1 VAL 38 H 0.06 0.20 0.13 -0.55 8.24 8.09 1j6pA1 VAL 38 HA 0.06 0.20 0.76 -0.75 4.13 4.39 1j6pA1 VAL 38 HB 0.05 0.08 -0.34 -0.04 2.12 1.86 1j6pA1 VAL 38 HG13 0.05 0.04 -0.53 -0.04 0.97 0.49 1j6pA1 VAL 38 HG23 0.05 -0.01 -0.46 -0.04 0.95 0.49 1j6pA1 ASP 39 H 0.06 0.60 0.27 -0.55 8.40 8.79 1j6pA1 ASP 39 HA 0.05 0.04 0.69 -0.75 4.63 4.66 1j6pA1 ASP 39 HB2 0.07 0.19 0.22 -0.04 2.71 3.15 1j6pA1 ASP 39 HB3 0.06 -0.06 0.10 -0.04 2.70 2.76 1j6pA1 LEU 40 H 0.08 0.47 0.22 -0.55 8.37 8.60 1j6pA1 LEU 40 HA 0.06 0.17 0.91 -0.75 4.35 4.73 1j6pA1 LEU 40 HB2 0.15 0.06 -0.04 -0.04 1.64 1.76 1j6pA1 LEU 40 HB3 0.18 -0.07 0.18 -0.04 1.64 1.88 1j6pA1 LEU 40 HG 0.14 -0.04 -0.36 -0.04 1.64 1.33 1j6pA1 LEU 40 HD13 0.06 -0.00 -0.00 -0.04 0.93 0.95 1j6pA1 LEU 40 HD23 0.33 0.00 -0.09 -0.04 0.89 1.09 1j6pA1 ASP 41 H 0.05 0.21 0.07 -0.55 8.40 8.18 1j6pA1 ASP 41 HA 0.03 0.22 0.76 -0.75 4.63 4.88 1j6pA1 ASP 41 HB2 0.05 0.02 0.01 -0.04 2.71 2.75 1j6pA1 ASP 41 HB3 0.03 0.00 0.18 -0.04 2.70 2.88 1j6pA1 LEU 42 H -0.04 0.81 0.25 -0.55 8.37 8.84 1j6pA1 LEU 42 HA -0.09 0.23 0.82 -0.75 4.35 4.56 1j6pA1 LEU 42 HB2 -0.10 -0.02 -0.05 -0.04 1.64 1.44 1j6pA1 LEU 42 HB3 -0.13 -0.05 0.03 -0.04 1.64 1.45 1j6pA1 LEU 42 HG 0.07 -0.04 -0.38 -0.04 1.64 1.24 1j6pA1 LEU 42 HD13 0.15 -0.01 -0.15 -0.04 0.93 0.88 1j6pA1 LEU 42 HD23 0.02 0.03 -0.15 -0.04 0.89 0.75 1j6pA1 SER 43 H -0.03 0.06 -0.21 -0.55 8.46 7.75 1j6pA1 SER 43 HA -0.17 0.03 0.55 -0.75 4.49 4.15 1j6pA1 SER 43 HB2 0.30 -0.07 0.10 -0.04 3.95 4.24 1j6pA1 SER 43 HB3 0.20 0.12 0.21 -0.04 3.93 4.42 1j6pA1 GLY 44 H -0.01 0.08 0.30 -0.55 8.43 8.26 1j6pA1 GLY 44 HA2 0.04 -0.04 0.38 -0.51 4.01 3.89 1j6pA1 GLY 44 HA3 -0.02 0.14 0.73 -0.51 4.01 4.35 1j6pA1 LYS 45 H -0.18 0.28 0.10 -0.55 8.42 8.06 1j6pA1 LYS 45 HA -0.15 0.08 1.04 -0.75 4.32 4.54 1j6pA1 LYS 45 HB2 -0.22 0.21 0.02 -0.04 1.87 1.85 1j6pA1 LYS 45 HB3 -0.20 -0.02 0.05 -0.04 1.79 1.58 1j6pA1 LYS 45 HG2 -0.34 -0.09 -0.07 -0.04 1.46 0.92 1j6pA1 LYS 45 HG3 -0.29 -0.02 -0.53 -0.04 1.46 0.58 1j6pA1 LYS 45 HD2 -0.51 0.03 -0.12 -0.04 1.69 1.05 1j6pA1 LYS 45 HD3 -0.66 -0.04 -0.15 -0.04 1.68 0.79 1j6pA1 LYS 45 HE2 -2.63 0.00 -0.07 -0.04 2.99 0.25 1j6pA1 LYS 45 HE3 -1.32 -0.06 -0.09 -0.04 2.99 1.48 1j6pA1 LEU 46 H -0.13 0.54 0.34 -0.55 8.37 8.57 1j6pA1 LEU 46 HA -0.17 0.26 0.93 -0.75 4.35 4.61 1j6pA1 LEU 46 HB2 -0.11 -0.04 -0.08 -0.04 1.64 1.37 1j6pA1 LEU 46 HB3 -0.12 -0.02 0.07 -0.04 1.64 1.54 1j6pA1 LEU 46 HG -0.09 0.06 -0.34 -0.04 1.64 1.23 1j6pA1 LEU 46 HD13 -0.12 0.01 -0.23 -0.04 0.93 0.54 1j6pA1 LEU 46 HD23 -0.09 0.00 -0.15 -0.04 0.89 0.61 1j6pA1 VAL 47 H -0.16 0.57 0.22 -0.55 8.24 8.31 1j6pA1 VAL 47 HA -0.00 0.42 0.85 -0.75 4.13 4.64 1j6pA1 VAL 47 HB -0.12 -0.05 0.07 -0.04 2.12 1.98 1j6pA1 VAL 47 HG13 0.01 0.02 -0.08 -0.04 0.97 0.88 1j6pA1 VAL 47 HG23 -0.03 -0.00 -0.22 -0.04 0.95 0.66 1j6pA1 PRO 49 HA 0.10 0.01 0.32 -0.51 4.44 4.36 1j6pA1 PRO 49 HB2 0.16 0.08 -0.09 -0.04 2.28 2.39 1j6pA1 PRO 49 HB3 0.15 -0.21 -0.15 -0.04 2.02 1.77 1j6pA1 PRO 49 HG2 0.05 0.02 -0.06 -0.04 2.03 2.00 1j6pA1 PRO 49 HG3 0.01 -0.09 -0.05 -0.04 2.03 1.86 1j6pA1 PRO 49 HD2 0.06 -0.04 0.00 -0.04 3.68 3.66 1j6pA1 PRO 49 HD3 0.01 0.32 0.47 -0.04 3.65 4.41 1j6pA1 ALA 50 H 0.16 0.34 0.03 -0.55 8.40 8.39 1j6pA1 ALA 50 HA 0.08 0.11 0.43 -0.75 4.34 4.21 1j6pA1 ALA 50 HB3 -0.01 -0.02 -0.16 -0.04 1.41 1.18 1j6pA1 LEU 51 H -0.09 0.59 0.35 -0.55 8.37 8.68 1j6pA1 LEU 51 HA 0.07 0.34 0.80 -0.75 4.35 4.81 1j6pA1 LEU 51 HB2 -0.09 -0.01 -0.12 -0.04 1.64 1.37 1j6pA1 LEU 51 HB3 -0.10 -0.04 -0.04 -0.04 1.64 1.42 1j6pA1 LEU 51 HG -0.18 0.09 -0.20 -0.04 1.64 1.31 1j6pA1 LEU 51 HD13 -0.03 -0.02 -0.17 -0.04 0.93 0.68 1j6pA1 LEU 51 HD23 -0.84 0.01 -0.14 -0.04 0.89 -0.12 1j6pA1 PHE 52 H 0.17 0.69 0.32 -0.55 8.34 8.97 1j6pA1 PHE 52 HA 0.06 0.19 1.01 -0.75 4.62 5.12 1j6pA1 PHE 52 HB2 0.04 -0.03 -0.00 -0.04 3.15 3.12 1j6pA1 PHE 52 HB3 0.06 0.07 -0.33 -0.04 3.06 2.81 1j6pA1 PHE 52 HD2 0.09 0.09 -0.16 -0.04 7.28 7.26 1j6pA1 PHE 52 HE2 -0.00 0.03 -0.21 -0.04 7.38 7.16 1j6pA1 PHE 52 HZ 0.01 -0.08 -0.13 -0.04 7.32 7.08 1j6pA1 ASN 53 H 0.08 0.62 0.28 -0.55 8.53 8.95 1j6pA1 ASN 53 HA 0.06 0.21 0.77 -0.75 4.76 5.05 1j6pA1 ASN 53 HB2 0.03 0.02 0.04 -0.04 2.88 2.92 1j6pA1 ASN 53 HB3 0.11 0.09 0.25 -0.04 2.79 3.20 1j6pA1 ASN 53 HD21 -0.04 -0.03 -0.03 -0.04 7.03 6.89 1j6pA1 ASN 53 HD22 -0.05 0.14 -0.08 -0.04 7.74 7.71 1j6pA1 THR 54 H 0.06 0.65 0.30 -0.55 8.28 8.74 1j6pA1 THR 54 HA 0.06 0.17 0.38 -0.75 4.39 4.24 1j6pA1 THR 54 HB -0.00 0.00 0.03 -0.04 4.32 4.31 1j6pA1 THR 54 HG23 0.03 0.08 -0.10 -0.04 1.22 1.19 1j6pA1 HIS 55 H 0.07 0.05 -0.27 -0.55 8.41 7.71 1j6pA1 HIS 55 HA -0.08 0.25 0.49 -0.75 4.63 4.53 1j6pA1 HIS 55 HB2 -0.10 0.19 -0.21 -0.04 3.26 3.10 1j6pA1 HIS 55 HB3 -0.07 -0.19 -0.05 -0.04 3.20 2.85 1j6pA1 HIS 55 HD2 0.06 -0.10 -0.14 -0.04 6.97 6.75 1j6pA1 HIS 55 HE1 -0.25 0.03 -0.12 -0.04 7.75 7.36 1j6pA1 THR 56 H -0.43 0.56 0.26 -0.55 8.28 8.12 1j6pA1 THR 56 HA -0.44 -0.06 0.15 -0.75 4.39 3.29 1j6pA1 THR 56 HB -0.13 0.03 -0.15 -0.04 4.32 4.03 1j6pA1 THR 56 HG23 -0.11 0.04 -0.23 -0.04 1.22 0.87 1j6pA1 HIS 57 H -0.17 0.27 -0.19 -0.55 8.41 7.77 1j6pA1 HIS 57 HA -0.16 0.13 0.62 -0.75 4.63 4.48 1j6pA1 HIS 57 HB2 -0.11 -0.09 0.14 -0.04 3.26 3.15 1j6pA1 HIS 57 HB3 -0.22 0.03 0.08 -0.04 3.20 3.04 1j6pA1 HIS 57 HD2 0.12 -0.18 -0.14 -0.04 6.97 6.73 1j6pA1 HIS 57 HE1 0.27 0.04 -0.11 -0.04 7.75 7.91 1j6pA1 ALA 58 H -0.17 0.16 -0.04 -0.55 8.40 7.80 1j6pA1 ALA 58 HA -0.28 0.04 0.06 -0.75 4.34 3.41 1j6pA1 ALA 58 HB3 -0.30 0.03 -0.00 -0.04 1.41 1.10 1j6pA1 PRO 59 HA -0.16 0.07 0.10 -0.51 4.44 3.94 1j6pA1 PRO 59 HB2 -0.24 -0.01 0.06 -0.04 2.28 2.05 1j6pA1 PRO 59 HB3 -0.06 0.02 0.09 -0.04 2.02 2.03 1j6pA1 PRO 59 HG2 -0.04 0.05 0.03 -0.04 2.03 2.03 1j6pA1 PRO 59 HG3 -0.10 0.20 0.02 -0.04 2.03 2.10 1j6pA1 PRO 59 HD2 -0.87 0.03 -0.13 -0.04 3.68 2.67 1j6pA1 PRO 59 HD3 -0.23 0.04 0.05 -0.04 3.65 3.47 1j6pA1 THR 61 HA -0.04 -0.08 0.32 -0.75 4.39 3.83 1j6pA1 THR 61 HB -0.07 -0.02 -0.05 -0.04 4.32 4.14 1j6pA1 THR 61 HG23 -0.13 0.05 0.04 -0.04 1.22 1.13 1j6pA1 LEU 62 H -0.03 0.71 1.49 -0.55 8.37 9.99 1j6pA1 LEU 62 HA 0.05 0.07 0.56 -0.75 4.35 4.27 1j6pA1 LEU 62 HB2 0.03 0.06 0.09 -0.04 1.64 1.78 1j6pA1 LEU 62 HB3 0.05 -0.05 0.10 -0.04 1.64 1.70 1j6pA1 LEU 62 HG -0.01 0.13 0.11 -0.04 1.64 1.82 1j6pA1 LEU 62 HD13 0.02 -0.04 -0.03 -0.04 0.93 0.84 1j6pA1 LEU 62 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.77 1j6pA1 LEU 63 H 0.03 0.12 -0.53 -0.55 8.37 7.45 1j6pA1 LEU 63 HA 0.13 0.27 0.76 -0.75 4.35 4.76 1j6pA1 LEU 63 HB2 0.03 -0.04 -0.15 -0.04 1.64 1.44 1j6pA1 LEU 63 HB3 0.00 -0.10 0.03 -0.04 1.64 1.53 1j6pA1 LEU 63 HG 0.11 0.09 -0.09 -0.04 1.64 1.71 1j6pA1 LEU 63 HD13 0.07 -0.01 -0.35 -0.04 0.93 0.60 1j6pA1 LEU 63 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.69 1j6pA1 ARG 64 H 0.02 0.45 -0.36 -0.55 8.46 8.02 1j6pA1 ARG 64 HA 0.04 0.09 0.21 -0.75 4.34 3.93 1j6pA1 ARG 64 HB2 -0.00 0.06 0.15 -0.04 1.90 2.06 1j6pA1 ARG 64 HB3 -0.01 0.01 0.09 -0.04 1.80 1.84 1j6pA1 ARG 64 HG2 -0.00 -0.09 -0.07 -0.04 1.67 1.47 1j6pA1 ARG 64 HG3 0.00 0.18 0.19 -0.04 1.67 2.00 1j6pA1 ARG 64 HD2 -0.02 -0.07 -0.02 -0.04 3.22 3.06 1j6pA1 ARG 64 HD3 -0.03 0.04 0.04 -0.04 3.22 3.22 1j6pA1 GLY 65 H 0.05 0.16 0.24 -0.55 8.43 8.33 1j6pA1 GLY 65 HA2 0.03 -0.04 0.32 -0.51 4.01 3.81 1j6pA1 GLY 65 HA3 -0.01 0.09 0.39 -0.51 4.01 3.96 1j6pA1 VAL 66 H -0.01 0.50 -0.33 -0.55 8.24 7.86 1j6pA1 VAL 66 HA -0.08 0.17 0.70 -0.75 4.13 4.16 1j6pA1 VAL 66 HB -0.08 -0.03 0.09 -0.04 2.12 2.06 1j6pA1 VAL 66 HG13 -0.14 0.03 -0.17 -0.04 0.97 0.65 1j6pA1 VAL 66 HG23 -0.05 0.03 -0.17 -0.04 0.95 0.72 1j6pA1 ALA 67 H 0.06 0.08 -0.29 -0.55 8.40 7.70 1j6pA1 ALA 67 HA 0.01 0.25 0.93 -0.75 4.34 4.77 1j6pA1 ALA 67 HB3 -0.12 0.00 0.02 -0.04 1.41 1.27 1j6pA1 GLU 68 H 0.06 0.22 -0.13 -0.55 8.60 8.20 1j6pA1 GLU 68 HA 0.13 0.17 0.77 -0.75 4.29 4.60 1j6pA1 GLU 68 HB2 0.04 0.03 -0.02 -0.04 2.09 2.10 1j6pA1 GLU 68 HB3 0.05 -0.04 0.06 -0.04 1.99 2.02 1j6pA1 GLU 68 HG2 0.04 0.09 -0.15 -0.04 2.34 2.28 1j6pA1 GLU 68 HG3 0.03 0.03 -0.01 -0.04 2.34 2.34 1j6pA1 ASP 69 H 0.08 0.17 0.15 -0.55 8.40 8.24 1j6pA1 ASP 69 HA 0.06 0.04 0.33 -0.75 4.63 4.30 1j6pA1 ASP 69 HB2 0.04 0.14 -0.01 -0.04 2.71 2.84 1j6pA1 ASP 69 HB3 0.04 -0.03 0.15 -0.04 2.70 2.81 1j6pA1 LEU 70 H 0.13 0.24 -0.11 -0.55 8.37 8.08 1j6pA1 LEU 70 HA 0.09 0.13 0.84 -0.75 4.35 4.66 1j6pA1 LEU 70 HB2 0.24 0.05 -0.18 -0.04 1.64 1.71 1j6pA1 LEU 70 HB3 0.16 -0.15 -0.08 -0.04 1.64 1.54 1j6pA1 LEU 70 HG 0.09 0.31 -0.51 -0.04 1.64 1.49 1j6pA1 LEU 70 HD13 0.07 -0.01 -0.23 -0.04 0.93 0.72 1j6pA1 LEU 70 HD23 0.06 0.01 -0.00 -0.04 0.89 0.92 1j6pA1 SER 71 H 0.10 0.08 0.12 -0.55 8.46 8.21 1j6pA1 SER 71 HA 0.10 0.25 0.51 -0.75 4.49 4.60 1j6pA1 SER 71 HB2 0.10 0.01 0.16 -0.04 3.95 4.18 1j6pA1 SER 71 HB3 0.08 0.11 0.12 -0.04 3.93 4.19 1j6pA1 PHE 72 H 0.22 0.28 0.18 -0.55 8.34 8.47 1j6pA1 PHE 72 HA 0.05 0.16 0.40 -0.75 4.62 4.47 1j6pA1 PHE 72 HB2 -0.06 0.21 0.15 -0.04 3.15 3.41 1j6pA1 PHE 72 HB3 0.03 -0.09 0.13 -0.04 3.06 3.08 1j6pA1 PHE 72 HD2 -0.10 0.01 -0.03 -0.04 7.28 7.12 1j6pA1 PHE 72 HE2 0.08 0.00 -0.07 -0.04 7.38 7.36 1j6pA1 PHE 72 HZ 0.26 0.02 -0.07 -0.04 7.32 7.49 1j6pA1 GLU 73 H 0.16 0.11 -0.11 -0.55 8.60 8.22 1j6pA1 GLU 73 HA -0.03 0.08 0.41 -0.75 4.29 4.00 1j6pA1 GLU 73 HB2 0.10 -0.01 0.06 -0.04 2.09 2.19 1j6pA1 GLU 73 HB3 0.13 0.05 -0.00 -0.04 1.99 2.13 1j6pA1 GLU 73 HG2 0.08 0.05 0.01 -0.04 2.34 2.44 1j6pA1 GLU 73 HG3 0.13 0.01 0.00 -0.04 2.34 2.45 1j6pA1 GLU 74 H 0.12 0.06 -0.34 -0.55 8.60 7.89 1j6pA1 GLU 74 HA 0.09 0.04 0.40 -0.75 4.29 4.08 1j6pA1 GLU 74 HB2 0.13 0.08 0.09 -0.04 2.09 2.34 1j6pA1 GLU 74 HB3 0.09 0.09 -0.06 -0.04 1.99 2.07 1j6pA1 GLU 74 HG2 0.06 0.05 0.02 -0.04 2.34 2.43 1j6pA1 GLU 74 HG3 0.08 -0.10 0.02 -0.04 2.34 2.29 1j6pA1 TRP 75 H 0.28 0.70 -0.13 -0.55 7.97 8.28 1j6pA1 TRP 75 HA -0.00 0.05 0.36 -0.75 4.62 4.27 1j6pA1 TRP 75 HB2 0.06 0.12 -0.06 -0.04 3.23 3.30 1j6pA1 TRP 75 HB3 0.01 0.03 0.13 -0.04 3.23 3.36 1j6pA1 TRP 75 HD1 0.04 0.22 0.06 -0.04 7.22 7.50 1j6pA1 TRP 75 HE1 0.05 0.47 -0.08 -0.04 10.20 10.60 1j6pA1 TRP 75 HE3 -0.10 0.00 -0.16 -0.04 7.59 7.29 1j6pA1 TRP 75 HZ2 0.07 -0.14 -0.32 -0.04 7.44 7.01 1j6pA1 TRP 75 HZ3 0.08 -0.03 -0.08 -0.04 7.13 7.06 1j6pA1 TRP 75 HH2 0.07 -0.03 -0.10 -0.04 7.19 7.08 1j6pA1 LEU 76 H 0.06 0.54 -0.18 -0.55 8.37 8.24 1j6pA1 LEU 76 HA -0.37 0.05 0.44 -0.75 4.35 3.72 1j6pA1 LEU 76 HB2 -0.19 0.01 0.06 -0.04 1.64 1.49 1j6pA1 LEU 76 HB3 -0.68 0.01 0.15 -0.04 1.64 1.08 1j6pA1 LEU 76 HG -1.35 0.01 -0.20 -0.04 1.64 0.05 1j6pA1 LEU 76 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.68 1j6pA1 LEU 76 HD23 -0.43 -0.01 -0.05 -0.04 0.89 0.36 1j6pA1 PHE 77 H -0.09 0.52 0.07 -0.55 8.34 8.29 1j6pA1 PHE 77 HA -0.08 0.08 0.48 -0.75 4.62 4.35 1j6pA1 PHE 77 HB2 -0.05 0.08 0.11 -0.04 3.15 3.25 1j6pA1 PHE 77 HB3 -0.04 -0.01 0.05 -0.04 3.06 3.01 1j6pA1 PHE 77 HD2 -0.07 0.08 0.06 -0.04 7.28 7.31 1j6pA1 PHE 77 HE2 -0.05 -0.02 -0.03 -0.04 7.38 7.24 1j6pA1 PHE 77 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.23 1j6pA1 SER 78 H 0.03 0.37 -0.04 -0.55 8.46 8.28 1j6pA1 SER 78 HA 0.02 0.14 0.83 -0.75 4.49 4.73 1j6pA1 SER 78 HB2 0.04 -0.13 0.08 -0.04 3.95 3.90 1j6pA1 SER 78 HB3 0.02 0.20 0.17 -0.04 3.93 4.28 1j6pA1 LYS 79 H -0.11 0.31 -0.03 -0.55 8.42 8.03 1j6pA1 LYS 79 HA -0.08 0.22 0.84 -0.75 4.32 4.54 1j6pA1 LYS 79 HB2 -0.25 0.06 0.19 -0.04 1.87 1.83 1j6pA1 LYS 79 HB3 -0.19 0.02 -0.11 -0.04 1.79 1.47 1j6pA1 LYS 79 HG2 -0.04 -0.11 -0.13 -0.04 1.46 1.15 1j6pA1 LYS 79 HG3 -0.04 -0.03 -0.00 -0.04 1.46 1.34 1j6pA1 LYS 79 HD2 -0.05 0.21 0.05 -0.04 1.69 1.85 1j6pA1 LYS 79 HD3 -0.04 -0.00 0.00 -0.04 1.68 1.60 1j6pA1 LYS 79 HE2 -0.01 -0.09 -0.05 -0.04 2.99 2.80 1j6pA1 LYS 79 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1j6pA1 VAL 80 H -0.43 0.59 0.21 -0.55 8.24 8.06 1j6pA1 VAL 80 HA -0.28 0.06 0.48 -0.75 4.13 3.63 1j6pA1 VAL 80 HB -0.61 0.06 0.25 -0.04 2.12 1.78 1j6pA1 VAL 80 HG13 -0.28 -0.03 -0.16 -0.04 0.97 0.46 1j6pA1 VAL 80 HG23 -1.54 0.02 -0.03 -0.04 0.95 -0.64 1j6pA1 LEU 81 H -0.23 0.59 0.05 -0.55 8.37 8.24 1j6pA1 LEU 81 HA -0.13 -0.04 0.32 -0.75 4.35 3.75 1j6pA1 LEU 81 HB2 -0.07 0.14 0.06 -0.04 1.64 1.73 1j6pA1 LEU 81 HB3 -0.08 -0.06 -0.01 -0.04 1.64 1.44 1j6pA1 LEU 81 HG -0.30 0.21 0.04 -0.04 1.64 1.55 1j6pA1 LEU 81 HD13 -0.10 -0.03 -0.06 -0.04 0.93 0.69 1j6pA1 LEU 81 HD23 -0.16 -0.03 -0.04 -0.04 0.89 0.63 1j6pA1 PRO 82 HA -0.05 0.00 0.43 -0.51 4.44 4.32 1j6pA1 PRO 82 HB2 -0.03 0.12 0.01 -0.04 2.28 2.34 1j6pA1 PRO 82 HB3 -0.03 -0.04 0.06 -0.04 2.02 1.96 1j6pA1 PRO 82 HG2 -0.03 0.24 0.03 -0.04 2.03 2.23 1j6pA1 PRO 82 HG3 -0.02 -0.07 -0.01 -0.04 2.03 1.89 1j6pA1 PRO 82 HD2 -0.09 0.20 -0.68 -0.04 3.68 3.07 1j6pA1 PRO 82 HD3 -0.06 0.07 -0.18 -0.04 3.65 3.44 1j6pA1 ILE 83 H -0.06 0.39 -0.20 -0.55 8.25 7.84 1j6pA1 ILE 83 HA -0.04 0.09 0.57 -0.75 4.18 4.05 1j6pA1 ILE 83 HB -0.02 0.06 0.12 -0.04 1.89 2.01 1j6pA1 ILE 83 HG12 0.08 -0.00 0.02 -0.04 1.49 1.55 1j6pA1 ILE 83 HG13 -0.00 0.04 0.08 -0.04 1.21 1.29 1j6pA1 ILE 83 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.76 1j6pA1 ILE 83 HD13 0.08 -0.01 -0.02 -0.04 0.88 0.89 1j6pA1 GLU 84 H -0.03 0.59 -0.04 -0.55 8.60 8.58 1j6pA1 GLU 84 HA 0.18 0.01 0.41 -0.75 4.29 4.13 1j6pA1 GLU 84 HB2 -0.07 0.06 0.07 -0.04 2.09 2.11 1j6pA1 GLU 84 HB3 -0.01 -0.07 0.01 -0.04 1.99 1.89 1j6pA1 GLU 84 HG2 0.29 -0.02 -0.01 -0.04 2.34 2.56 1j6pA1 GLU 84 HG3 0.03 0.17 -0.04 -0.04 2.34 2.46 1j6pA1 ASP 85 H -0.07 0.41 -0.48 -0.55 8.40 7.71 1j6pA1 ASP 85 HA -0.14 -0.03 0.42 -0.75 4.63 4.13 1j6pA1 ASP 85 HB2 -0.06 0.27 0.14 -0.04 2.71 3.02 1j6pA1 ASP 85 HB3 -0.06 -0.08 0.04 -0.04 2.70 2.56 1j6pA1 ARG 86 H -0.02 0.57 -0.39 -0.55 8.46 8.07 1j6pA1 ARG 86 HA -0.02 0.08 0.78 -0.75 4.34 4.42 1j6pA1 ARG 86 HB2 -0.08 0.12 0.09 -0.04 1.90 1.99 1j6pA1 ARG 86 HB3 -0.06 -0.08 0.17 -0.04 1.80 1.79 1j6pA1 ARG 86 HG2 -0.04 -0.09 -0.10 -0.04 1.67 1.39 1j6pA1 ARG 86 HG3 -0.05 0.22 0.10 -0.04 1.67 1.90 1j6pA1 ARG 86 HD2 -0.06 -0.06 0.05 -0.04 3.22 3.11 1j6pA1 ARG 86 HD3 -0.04 -0.08 0.01 -0.04 3.22 3.07 1j6pA1 LEU 87 H 0.09 0.37 -0.28 -0.55 8.37 8.00 1j6pA1 LEU 87 HA 0.05 -0.00 0.64 -0.75 4.35 4.29 1j6pA1 LEU 87 HB2 0.18 0.03 0.11 -0.04 1.64 1.92 1j6pA1 LEU 87 HB3 0.43 -0.01 0.17 -0.04 1.64 2.18 1j6pA1 LEU 87 HG 0.07 -0.01 0.01 -0.04 1.64 1.67 1j6pA1 LEU 87 HD13 0.16 -0.01 -0.04 -0.04 0.93 1.01 1j6pA1 LEU 87 HD23 0.12 0.03 -0.08 -0.04 0.89 0.91 1j6pA1 THR 88 H 0.00 0.12 0.19 -0.55 8.28 8.05 1j6pA1 THR 88 HA -0.03 0.16 0.50 -0.75 4.39 4.27 1j6pA1 THR 88 HB -0.20 -0.16 0.17 -0.04 4.32 4.10 1j6pA1 THR 88 HG23 -0.06 0.07 0.05 -0.04 1.22 1.24 1j6pA1 GLU 89 H -0.60 0.10 0.17 -0.55 8.60 7.72 1j6pA1 GLU 89 HA -0.96 0.11 0.51 -0.75 4.29 3.20 1j6pA1 GLU 89 HB2 -1.21 -0.05 0.13 -0.04 2.09 0.93 1j6pA1 GLU 89 HB3 -3.06 0.01 0.02 -0.04 1.99 -1.08 1j6pA1 GLU 89 HG2 -0.91 -0.02 0.09 -0.04 2.34 1.46 1j6pA1 GLU 89 HG3 -0.76 0.02 0.13 -0.04 2.34 1.68 1j6pA1 LYS 90 H -0.48 0.04 -0.14 -0.55 8.42 7.29 1j6pA1 LYS 90 HA -0.14 0.09 0.30 -0.75 4.32 3.82 1j6pA1 LYS 90 HB2 -0.21 -0.01 0.08 -0.04 1.87 1.68 1j6pA1 LYS 90 HB3 -0.09 0.05 0.07 -0.04 1.79 1.78 1j6pA1 LYS 90 HG2 0.30 0.01 0.07 -0.04 1.46 1.80 1j6pA1 LYS 90 HG3 0.18 0.01 0.06 -0.04 1.46 1.67 1j6pA1 LYS 90 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.65 1j6pA1 LYS 90 HD3 0.01 0.03 0.02 -0.04 1.68 1.71 1j6pA1 LYS 90 HE2 0.10 0.01 0.01 -0.04 2.99 3.07 1j6pA1 LYS 90 HE3 0.20 0.00 0.01 -0.04 2.99 3.16 1j6pA1 ALA 92 HA 0.03 -0.07 0.26 -0.75 4.34 3.80 1j6pA1 ALA 92 HB3 0.14 0.02 0.04 -0.04 1.41 1.58 1j6pA1 TYR 93 H 0.20 0.47 -1.09 -0.55 8.29 7.32 1j6pA1 TYR 93 HA 0.01 0.13 0.31 -0.75 4.56 4.26 1j6pA1 TYR 93 HB2 0.33 -0.03 0.08 -0.04 3.06 3.41 1j6pA1 TYR 93 HB3 -0.05 0.10 0.21 -0.04 2.98 3.19 1j6pA1 TYR 93 HD2 -0.71 0.05 -0.06 -0.04 7.15 6.38 1j6pA1 TYR 93 HE2 -0.34 0.02 -0.26 -0.04 6.85 6.23 1j6pA1 TYR 94 H 0.20 0.58 0.24 -0.55 8.29 8.76 1j6pA1 TYR 94 HA -0.08 0.06 0.45 -0.75 4.56 4.23 1j6pA1 TYR 94 HB2 0.05 0.06 0.03 -0.04 3.06 3.16 1j6pA1 TYR 94 HB3 0.01 0.00 -0.08 -0.04 2.98 2.88 1j6pA1 TYR 94 HD2 0.10 0.07 0.05 -0.04 7.15 7.33 1j6pA1 TYR 94 HE2 0.12 -0.04 -0.01 -0.04 6.85 6.88 1j6pA1 GLY 95 H 0.05 0.17 -0.32 -0.55 8.43 7.79 1j6pA1 GLY 95 HA2 -0.04 0.07 0.40 -0.51 4.01 3.93 1j6pA1 GLY 95 HA3 -0.05 0.08 0.18 -0.51 4.01 3.71 1j6pA1 THR 96 H -0.15 0.46 -0.40 -0.55 8.28 7.64 1j6pA1 THR 96 HA -0.25 0.17 0.80 -0.75 4.39 4.35 1j6pA1 THR 96 HB -0.20 -0.09 -0.00 -0.04 4.32 3.99 1j6pA1 THR 96 HG23 -0.11 0.07 0.00 -0.04 1.22 1.15 1j6pA1 ILE 97 H -0.31 0.29 -0.09 -0.55 8.25 7.59 1j6pA1 ILE 97 HA -0.37 0.11 0.46 -0.75 4.18 3.63 1j6pA1 ILE 97 HB -0.13 0.03 0.15 -0.04 1.89 1.89 1j6pA1 ILE 97 HG12 -0.83 0.18 0.06 -0.04 1.49 0.86 1j6pA1 ILE 97 HG13 -0.43 -0.13 -0.02 -0.04 1.21 0.60 1j6pA1 ILE 97 HG23 -0.03 -0.01 -0.16 -0.04 0.93 0.69 1j6pA1 ILE 97 HD13 -0.20 0.01 0.01 -0.04 0.88 0.66 1j6pA1 LEU 98 H -0.16 0.44 -0.26 -0.55 8.37 7.85 1j6pA1 LEU 98 HA -0.19 0.00 0.32 -0.75 4.35 3.74 1j6pA1 LEU 98 HB2 -0.07 -0.08 0.04 -0.04 1.64 1.49 1j6pA1 LEU 98 HB3 -0.11 0.10 0.09 -0.04 1.64 1.68 1j6pA1 LEU 98 HG -0.11 0.06 -0.27 -0.04 1.64 1.29 1j6pA1 LEU 98 HD13 -0.08 -0.01 -0.01 -0.04 0.93 0.79 1j6pA1 LEU 98 HD23 -0.04 -0.03 -0.11 -0.04 0.89 0.67 1j6pA1 ALA 99 H -0.25 0.30 -0.30 -0.55 8.40 7.60 1j6pA1 ALA 99 HA -0.23 -0.05 0.39 -0.75 4.34 3.69 1j6pA1 ALA 99 HB3 -0.36 0.04 0.08 -0.04 1.41 1.12 1j6pA1 GLN 100 H -0.49 0.39 -0.45 -0.55 8.47 7.37 1j6pA1 GLN 100 HA -0.45 0.04 0.31 -0.75 4.36 3.51 1j6pA1 GLN 100 HB2 -1.20 0.07 0.12 -0.04 2.15 1.10 1j6pA1 GLN 100 HB3 -1.62 -0.01 0.06 -0.04 2.02 0.42 1j6pA1 GLN 100 HG2 -0.24 0.00 -0.09 -0.04 2.40 2.04 1j6pA1 GLN 100 HG3 -0.43 0.02 -0.05 -0.04 2.39 1.90 1j6pA1 GLN 100 HE21 -0.11 0.11 -0.58 -0.04 6.97 6.35 1j6pA1 GLN 100 HE22 -0.36 0.14 -0.28 -0.04 7.69 7.15 1j6pA1 GLU 102 HA -0.16 -0.16 0.18 -0.75 4.29 3.40 1j6pA1 GLU 102 HB2 -0.11 -0.04 0.10 -0.04 2.09 2.00 1j6pA1 GLU 102 HB3 -0.14 0.20 0.14 -0.04 1.99 2.15 1j6pA1 GLU 102 HG2 0.04 0.12 0.08 -0.04 2.34 2.54 1j6pA1 GLU 102 HG3 0.01 -0.07 0.06 -0.04 2.34 2.29 1j6pA1 ALA 104 HA 0.05 0.02 0.35 -0.75 4.34 4.01 1j6pA1 ALA 104 HB3 0.32 -0.01 -0.02 -0.04 1.41 1.66 1j6pA1 ARG 105 H -0.35 0.45 -1.02 -0.55 8.46 6.99 1j6pA1 ARG 105 HA -1.10 -0.01 0.39 -0.75 4.34 2.87 1j6pA1 ARG 105 HB2 -0.70 0.30 0.10 -0.04 1.90 1.56 1j6pA1 ARG 105 HB3 -0.52 -0.13 0.09 -0.04 1.80 1.20 1j6pA1 ARG 105 HG2 -0.82 -0.10 -0.02 -0.04 1.67 0.69 1j6pA1 ARG 105 HG3 -0.40 0.11 -0.08 -0.04 1.67 1.26 1j6pA1 ARG 105 HD2 -0.03 0.00 -0.02 -0.04 3.22 3.13 1j6pA1 ARG 105 HD3 -0.26 0.06 0.01 -0.04 3.22 2.99 1j6pA1 HIS 106 H -0.17 0.28 -0.08 -0.55 8.41 7.89 1j6pA1 HIS 106 HA 0.13 0.39 1.03 -0.75 4.63 5.43 1j6pA1 HIS 106 HB2 0.06 0.06 0.11 -0.04 3.26 3.45 1j6pA1 HIS 106 HB3 0.22 -0.22 0.27 -0.04 3.20 3.42 1j6pA1 HIS 106 HD2 -0.04 0.33 0.01 -0.04 6.97 7.23 1j6pA1 HIS 106 HE1 -0.07 -0.07 -0.13 -0.04 7.75 7.44 1j6pA1 GLY 107 H 0.09 0.50 -0.34 -0.55 8.43 8.14 1j6pA1 GLY 107 HA2 0.18 0.06 0.24 -0.51 4.01 3.98 1j6pA1 GLY 107 HA3 0.32 0.02 0.30 -0.51 4.01 4.14 1j6pA1 ILE 108 H 0.06 0.08 -0.24 -0.55 8.25 7.60 1j6pA1 ILE 108 HA -0.11 0.08 0.67 -0.75 4.18 4.07 1j6pA1 ILE 108 HB -0.01 0.11 -0.03 -0.04 1.89 1.91 1j6pA1 ILE 108 HG12 -0.03 -0.01 -0.19 -0.04 1.49 1.21 1j6pA1 ILE 108 HG13 0.05 -0.01 -0.25 -0.04 1.21 0.95 1j6pA1 ILE 108 HG23 -0.04 0.01 -0.21 -0.04 0.93 0.65 1j6pA1 ILE 108 HD13 0.02 -0.04 -0.14 -0.04 0.88 0.68 1j6pA1 ALA 109 H -0.46 0.60 0.35 -0.55 8.40 8.34 1j6pA1 ALA 109 HA -0.07 0.17 0.73 -0.75 4.34 4.42 1j6pA1 ALA 109 HB3 -0.39 -0.03 -0.00 -0.04 1.41 0.94 1j6pA1 GLY 110 H -0.46 0.17 0.25 -0.55 8.43 7.84 1j6pA1 GLY 110 HA2 0.01 0.64 0.77 -0.51 4.01 4.93 1j6pA1 GLY 110 HA3 0.08 -0.05 0.18 -0.51 4.01 3.71 1j6pA1 PHE 111 H -0.22 0.47 0.23 -0.55 8.34 8.27 1j6pA1 PHE 111 HA 0.02 0.29 0.78 -0.75 4.62 4.96 1j6pA1 PHE 111 HB2 -0.07 -0.07 -0.02 -0.04 3.15 2.96 1j6pA1 PHE 111 HB3 -0.06 0.03 -0.23 -0.04 3.06 2.76 1j6pA1 PHE 111 HD2 -0.09 0.05 -0.39 -0.04 7.28 6.80 1j6pA1 PHE 111 HE2 -0.12 -0.03 -0.16 -0.04 7.38 7.03 1j6pA1 PHE 111 HZ -0.15 -0.04 -0.14 -0.04 7.32 6.95 1j6pA1 VAL 112 H 0.11 0.44 0.20 -0.55 8.24 8.44 1j6pA1 VAL 112 HA -0.09 0.23 0.92 -0.75 4.13 4.43 1j6pA1 VAL 112 HB 0.01 -0.10 -0.22 -0.04 2.12 1.77 1j6pA1 VAL 112 HG13 -0.04 -0.00 -0.15 -0.04 0.97 0.74 1j6pA1 VAL 112 HG23 -0.01 0.03 -0.14 -0.04 0.95 0.79 1j6pA1 ASP 113 H -0.08 0.67 0.22 -0.55 8.40 8.66 1j6pA1 ASP 113 HA -0.03 0.28 0.77 -0.75 4.63 4.89 1j6pA1 ASP 113 HB2 0.22 0.06 -0.19 -0.04 2.71 2.76 1j6pA1 ASP 113 HB3 0.02 -0.04 0.03 -0.04 2.70 2.66 1j6pA1 TYR 115 HA 0.16 -0.05 0.22 -0.75 4.56 4.14 1j6pA1 TYR 115 HB2 0.04 -0.06 0.17 -0.04 3.06 3.17 1j6pA1 TYR 115 HB3 -0.09 0.11 0.11 -0.04 2.98 3.06 1j6pA1 TYR 115 HD2 -0.18 0.10 0.06 -0.04 7.15 7.09 1j6pA1 TYR 115 HE2 -0.30 0.04 -0.02 -0.04 6.85 6.53 1j6pA1 PHE 116 H -0.68 0.20 0.14 -0.55 8.34 7.45 1j6pA1 PHE 116 HA -0.06 0.10 0.77 -0.75 4.62 4.68 1j6pA1 PHE 116 HB2 -0.29 -0.09 0.17 -0.04 3.15 2.89 1j6pA1 PHE 116 HB3 -0.25 0.07 0.01 -0.04 3.06 2.84 1j6pA1 PHE 116 HD2 -0.94 -0.06 -0.11 -0.04 7.28 6.12 1j6pA1 PHE 116 HE2 -0.41 0.12 -0.01 -0.04 7.38 7.04 1j6pA1 PHE 116 HZ -0.09 0.05 0.08 -0.04 7.32 7.32 1j6pA1 HIS 117 H 0.16 0.15 0.15 -0.55 8.41 8.33 1j6pA1 HIS 117 HA 0.26 -0.01 0.34 -0.75 4.63 4.47 1j6pA1 HIS 117 HB2 0.04 0.28 0.11 -0.04 3.26 3.65 1j6pA1 HIS 117 HB3 0.19 -0.08 0.25 -0.04 3.20 3.52 1j6pA1 HIS 117 HD2 0.11 0.17 -0.27 -0.04 6.97 6.94 1j6pA1 HIS 117 HE1 0.05 -0.02 0.01 -0.04 7.75 7.75 1j6pA1 GLU 118 H 0.16 0.10 -0.27 -0.55 8.60 8.04 1j6pA1 GLU 118 HA 0.06 0.17 0.07 -0.75 4.29 3.84 1j6pA1 GLU 118 HB2 0.04 -0.05 -0.11 -0.04 2.09 1.92 1j6pA1 GLU 118 HB3 -0.05 0.06 -0.17 -0.04 1.99 1.78 1j6pA1 GLU 118 HG2 0.09 -0.10 -0.45 -0.04 2.34 1.84 1j6pA1 GLU 118 HG3 0.03 0.09 -0.45 -0.04 2.34 1.96 1j6pA1 GLU 119 H 0.15 0.04 -0.32 -0.55 8.60 7.92 1j6pA1 GLU 119 HA -0.31 0.18 0.46 -0.75 4.29 3.87 1j6pA1 GLU 119 HB2 0.05 -0.04 -0.03 -0.04 2.09 2.03 1j6pA1 GLU 119 HB3 0.05 0.07 -0.01 -0.04 1.99 2.06 1j6pA1 GLU 119 HG2 0.23 0.11 -0.06 -0.04 2.34 2.58 1j6pA1 GLU 119 HG3 0.12 -0.11 -0.05 -0.04 2.34 2.27 1j6pA1 TRP 120 H 0.31 0.29 -0.29 -0.55 7.97 7.72 1j6pA1 TRP 120 HA 0.02 0.07 0.53 -0.75 4.62 4.49 1j6pA1 TRP 120 HB2 0.04 0.19 0.11 -0.04 3.23 3.52 1j6pA1 TRP 120 HB3 0.05 0.06 0.01 -0.04 3.23 3.31 1j6pA1 TRP 120 HD1 0.06 -0.10 -0.01 -0.04 7.22 7.14 1j6pA1 TRP 120 HE1 0.02 -0.01 -0.04 -0.04 10.20 10.13 1j6pA1 TRP 120 HE3 -0.06 0.05 -0.06 -0.04 7.59 7.48 1j6pA1 TRP 120 HZ2 -0.01 -0.01 -0.04 -0.04 7.44 7.34 1j6pA1 TRP 120 HZ3 -0.17 0.01 -0.06 -0.04 7.13 6.87 1j6pA1 TRP 120 HH2 -0.05 0.00 -0.04 -0.04 7.19 7.06 1j6pA1 ILE 121 H 0.06 0.23 -0.24 -0.55 8.25 7.74 1j6pA1 ILE 121 HA -0.05 0.12 0.37 -0.75 4.18 3.87 1j6pA1 ILE 121 HB -0.05 0.04 0.06 -0.04 1.89 1.90 1j6pA1 ILE 121 HG12 0.00 0.05 -0.07 -0.04 1.49 1.44 1j6pA1 ILE 121 HG13 0.10 0.09 -0.09 -0.04 1.21 1.27 1j6pA1 ILE 121 HG23 -0.00 0.00 -0.16 -0.04 0.93 0.73 1j6pA1 ILE 121 HD13 0.09 -0.04 -0.11 -0.04 0.88 0.78 1j6pA1 ALA 122 H -0.39 0.53 -0.22 -0.55 8.40 7.76 1j6pA1 ALA 122 HA -0.58 0.08 0.32 -0.75 4.34 3.41 1j6pA1 ALA 122 HB3 -1.77 0.03 0.02 -0.04 1.41 -0.34 1j6pA1 LYS 123 H -0.44 0.34 -0.35 -0.55 8.42 7.42 1j6pA1 LYS 123 HA -0.18 0.05 0.45 -0.75 4.32 3.88 1j6pA1 LYS 123 HB2 0.00 0.08 0.10 -0.04 1.87 2.01 1j6pA1 LYS 123 HB3 0.03 -0.05 -0.01 -0.04 1.79 1.72 1j6pA1 LYS 123 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 1j6pA1 LYS 123 HG3 -0.21 0.22 0.08 -0.04 1.46 1.51 1j6pA1 LYS 123 HD2 -0.92 -0.03 -0.01 -0.04 1.69 0.69 1j6pA1 LYS 123 HD3 -0.46 -0.03 -0.02 -0.04 1.68 1.13 1j6pA1 LYS 123 HE2 -0.34 0.01 -0.04 -0.04 2.99 2.57 1j6pA1 LYS 123 HE3 -0.72 0.02 -0.13 -0.04 2.99 2.12 1j6pA1 ALA 124 H -0.11 0.40 -0.36 -0.55 8.40 7.77 1j6pA1 ALA 124 HA -0.30 -0.02 0.41 -0.75 4.34 3.68 1j6pA1 ALA 124 HB3 -0.51 0.02 0.05 -0.04 1.41 0.94 1j6pA1 VAL 125 H -0.17 0.40 -0.20 -0.55 8.24 7.73 1j6pA1 VAL 125 HA 0.05 0.08 0.34 -0.75 4.13 3.84 1j6pA1 VAL 125 HB -0.19 0.01 0.05 -0.04 2.12 1.95 1j6pA1 VAL 125 HG13 -0.03 0.02 -0.25 -0.04 0.97 0.68 1j6pA1 VAL 125 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 1j6pA1 ARG 126 H -0.14 0.54 -0.18 -0.55 8.46 8.12 1j6pA1 ARG 126 HA 0.22 0.05 0.33 -0.75 4.34 4.19 1j6pA1 ARG 126 HB2 -0.08 -0.04 0.07 -0.04 1.90 1.81 1j6pA1 ARG 126 HB3 0.00 0.05 0.19 -0.04 1.80 1.99 1j6pA1 ARG 126 HG2 0.19 0.06 -0.41 -0.04 1.67 1.46 1j6pA1 ARG 126 HG3 0.48 -0.02 -0.05 -0.04 1.67 2.03 1j6pA1 ARG 126 HD2 0.22 -0.06 -0.04 -0.04 3.22 3.29 1j6pA1 ARG 126 HD3 0.02 -0.03 -0.02 -0.04 3.22 3.15 1j6pA1 ASP 127 H 0.08 0.51 -0.18 -0.55 8.40 8.26 1j6pA1 ASP 127 HA 0.11 0.00 0.30 -0.75 4.63 4.29 1j6pA1 ASP 127 HB2 0.14 0.03 0.09 -0.04 2.71 2.93 1j6pA1 ASP 127 HB3 0.14 -0.06 0.01 -0.04 2.70 2.75 1j6pA1 PHE 128 H 0.18 0.53 -0.16 -0.55 8.34 8.33 1j6pA1 PHE 128 HA 0.03 -0.01 0.54 -0.75 4.62 4.42 1j6pA1 PHE 128 HB2 -0.07 -0.06 0.10 -0.04 3.15 3.08 1j6pA1 PHE 128 HB3 -0.01 0.03 0.07 -0.04 3.06 3.10 1j6pA1 PHE 128 HD2 -0.01 -0.05 -0.12 -0.04 7.28 7.05 1j6pA1 PHE 128 HE2 -0.05 -0.03 -0.02 -0.04 7.38 7.24 1j6pA1 PHE 128 HZ 0.19 0.02 -0.02 -0.04 7.32 7.47 1j6pA1 GLY 129 H 0.17 0.58 -0.12 -0.55 8.43 8.51 1j6pA1 GLY 129 HA2 0.05 0.03 0.12 -0.51 4.01 3.71 1j6pA1 GLY 129 HA3 -0.00 0.22 0.82 -0.51 4.01 4.53 1j6pA1 ARG 131 HA -0.14 -0.02 0.20 -0.75 4.34 3.63 1j6pA1 ARG 131 HB2 -0.22 -0.14 -0.01 -0.04 1.90 1.48 1j6pA1 ARG 131 HB3 -0.73 0.05 0.07 -0.04 1.80 1.16 1j6pA1 ARG 131 HG2 -0.36 0.00 0.11 -0.04 1.67 1.39 1j6pA1 ARG 131 HG3 -0.23 0.01 0.13 -0.04 1.67 1.54 1j6pA1 ARG 131 HD2 -0.79 -0.08 -0.07 -0.04 3.22 2.25 1j6pA1 ARG 131 HD3 -1.76 0.10 0.03 -0.04 3.22 1.55 1j6pA1 ALA 132 H 0.01 0.65 0.35 -0.55 8.40 8.86 1j6pA1 ALA 132 HA -0.31 0.11 0.63 -0.75 4.34 4.02 1j6pA1 ALA 132 HB3 -0.61 -0.02 -0.09 -0.04 1.41 0.65 1j6pA1 LEU 133 H -0.18 0.57 0.23 -0.55 8.37 8.44 1j6pA1 LEU 133 HA 0.03 0.16 0.75 -0.75 4.35 4.53 1j6pA1 LEU 133 HB2 -0.01 0.11 -0.10 -0.04 1.64 1.60 1j6pA1 LEU 133 HB3 -0.05 -0.06 0.07 -0.04 1.64 1.56 1j6pA1 LEU 133 HG -0.06 -0.10 -0.34 -0.04 1.64 1.09 1j6pA1 LEU 133 HD13 -0.03 0.03 -0.36 -0.04 0.93 0.53 1j6pA1 LEU 133 HD23 -0.11 0.02 -0.18 -0.04 0.89 0.58 1j6pA1 LEU 134 H -0.07 0.72 0.20 -0.55 8.37 8.67 1j6pA1 LEU 134 HA -0.11 0.06 0.83 -0.75 4.35 4.38 1j6pA1 LEU 134 HB2 -0.13 0.02 0.04 -0.04 1.64 1.53 1j6pA1 LEU 134 HB3 -0.12 -0.07 -0.10 -0.04 1.64 1.31 1j6pA1 LEU 134 HG -0.21 0.07 -0.23 -0.04 1.64 1.22 1j6pA1 LEU 134 HD13 -0.33 -0.00 -0.14 -0.04 0.93 0.42 1j6pA1 LEU 134 HD23 -0.22 0.01 -0.20 -0.04 0.89 0.44 1j6pA1 THR 135 H -0.04 0.45 0.21 -0.55 8.28 8.35 1j6pA1 THR 135 HA -0.12 0.32 0.93 -0.75 4.39 4.76 1j6pA1 THR 135 HB -0.07 -0.19 -0.43 -0.04 4.32 3.59 1j6pA1 THR 135 HG23 -0.07 -0.01 -0.53 -0.04 1.22 0.57 1j6pA1 ARG 136 H -0.06 0.13 0.24 -0.55 8.46 8.22 1j6pA1 ARG 136 HA 0.07 0.31 0.81 -0.75 4.34 4.77 1j6pA1 ARG 136 HB2 0.02 -0.04 0.11 -0.04 1.90 1.95 1j6pA1 ARG 136 HB3 0.07 -0.09 0.03 -0.04 1.80 1.77 1j6pA1 ARG 136 HG2 0.09 0.04 0.14 -0.04 1.67 1.90 1j6pA1 ARG 136 HG3 0.08 -0.14 -0.05 -0.04 1.67 1.53 1j6pA1 ARG 136 HD2 0.09 -0.08 -0.06 -0.04 3.22 3.13 1j6pA1 ARG 136 HD3 0.09 0.32 -0.02 -0.04 3.22 3.57 1j6pA1 GLY 137 H 0.12 0.73 0.36 -0.55 8.43 9.09 1j6pA1 GLY 137 HA2 0.14 0.31 0.54 -0.51 4.01 4.49 1j6pA1 GLY 137 HA3 0.16 -0.06 0.32 -0.51 4.01 3.91 1j6pA1 LEU 138 H 0.14 0.60 0.21 -0.55 8.37 8.78 1j6pA1 LEU 138 HA 0.14 0.17 0.97 -0.75 4.35 4.87 1j6pA1 LEU 138 HB2 0.20 -0.09 -0.03 -0.04 1.64 1.68 1j6pA1 LEU 138 HB3 0.37 -0.10 -0.05 -0.04 1.64 1.81 1j6pA1 LEU 138 HG 0.13 0.27 -0.25 -0.04 1.64 1.74 1j6pA1 LEU 138 HD13 0.12 -0.01 -0.08 -0.04 0.93 0.92 1j6pA1 LEU 138 HD23 0.17 -0.01 -0.40 -0.04 0.89 0.61 1j6pA1 VAL 139 H 0.06 0.35 0.27 -0.55 8.24 8.37 1j6pA1 VAL 139 HA 0.08 0.09 0.58 -0.75 4.13 4.12 1j6pA1 VAL 139 HB -0.01 0.14 0.18 -0.04 2.12 2.39 1j6pA1 VAL 139 HG13 0.04 -0.03 -0.21 -0.04 0.97 0.74 1j6pA1 VAL 139 HG23 -0.03 -0.00 -0.11 -0.04 0.95 0.76 1j6pA1 ASP 140 H -0.10 0.53 0.36 -0.55 8.40 8.64 1j6pA1 ASP 140 HA -0.24 0.31 0.80 -0.75 4.63 4.74 1j6pA1 ASP 140 HB2 -0.43 -0.10 -0.38 -0.04 2.71 1.76 1j6pA1 ASP 140 HB3 -1.28 0.07 -0.35 -0.04 2.70 1.10 1j6pA1 SER 141 H -0.13 0.58 0.13 -0.55 8.46 8.49 1j6pA1 SER 141 HA -0.04 0.16 0.80 -0.75 4.49 4.65 1j6pA1 SER 141 HB2 -0.04 0.10 -0.00 -0.04 3.95 3.96 1j6pA1 SER 141 HB3 -0.05 0.02 0.21 -0.04 3.93 4.07 1j6pA1 ASN 142 H -0.02 0.18 0.05 -0.55 8.53 8.19 1j6pA1 ASN 142 HA -0.00 0.00 0.34 -0.75 4.76 4.34 1j6pA1 ASN 142 HB2 -0.02 0.18 -0.11 -0.04 2.88 2.89 1j6pA1 ASN 142 HB3 -0.00 0.04 0.22 -0.04 2.79 3.00 1j6pA1 ASN 142 HD21 0.00 0.06 0.04 -0.04 7.03 7.08 1j6pA1 ASN 142 HD22 0.01 -0.05 0.09 -0.04 7.74 7.75 1j6pA1 GLY 143 H -0.07 -0.01 -0.29 -0.55 8.43 7.51 1j6pA1 GLY 143 HA2 0.01 -0.05 0.24 -0.51 4.01 3.70 1j6pA1 GLY 143 HA3 0.01 0.23 0.58 -0.51 4.01 4.33 1j6pA1 ASP 144 H -0.08 0.53 -0.40 -0.55 8.40 7.90 1j6pA1 ASP 144 HA -0.05 0.11 0.80 -0.75 4.63 4.73 1j6pA1 ASP 144 HB2 -0.03 0.09 0.10 -0.04 2.71 2.82 1j6pA1 ASP 144 HB3 -0.06 0.10 0.27 -0.04 2.70 2.97 1j6pA1 ASP 145 H -0.08 0.19 0.16 -0.55 8.40 8.12 1j6pA1 ASP 145 HA -0.21 0.34 1.08 -0.75 4.63 5.09 1j6pA1 ASP 145 HB2 -0.15 0.20 0.26 -0.04 2.71 2.98 1j6pA1 ASP 145 HB3 -0.63 -0.01 -0.04 -0.04 2.70 1.98 1j6pA1 GLY 146 H -0.05 0.07 -0.13 -0.55 8.43 7.78 1j6pA1 GLY 146 HA2 -0.02 0.06 0.31 -0.51 4.01 3.84 1j6pA1 GLY 146 HA3 -0.04 0.17 0.33 -0.51 4.01 3.97 1j6pA1 GLY 147 H 0.01 -0.06 -0.24 -0.55 8.43 7.60 1j6pA1 GLY 147 HA2 0.04 -0.04 0.31 -0.51 4.01 3.81 1j6pA1 GLY 147 HA3 0.03 0.23 0.63 -0.51 4.01 4.39 1j6pA1 ARG 148 H 0.04 0.38 -0.19 -0.55 8.46 8.14 1j6pA1 ARG 148 HA 0.07 0.12 0.38 -0.75 4.34 4.15 1j6pA1 ARG 148 HB2 0.09 -0.08 0.23 -0.04 1.90 2.11 1j6pA1 ARG 148 HB3 0.10 0.12 0.04 -0.04 1.80 2.03 1j6pA1 ARG 148 HG2 0.01 -0.01 0.07 -0.04 1.67 1.70 1j6pA1 ARG 148 HG3 -0.00 0.10 0.09 -0.04 1.67 1.82 1j6pA1 ARG 148 HD2 -0.00 0.00 0.21 -0.04 3.22 3.39 1j6pA1 ARG 148 HD3 0.03 0.22 0.19 -0.04 3.22 3.62 1j6pA1 LEU 149 H 0.17 0.04 -0.04 -0.55 8.37 8.00 1j6pA1 LEU 149 HA 0.19 0.17 0.46 -0.75 4.35 4.41 1j6pA1 LEU 149 HB2 0.19 0.01 0.06 -0.04 1.64 1.86 1j6pA1 LEU 149 HB3 0.15 -0.08 0.04 -0.04 1.64 1.71 1j6pA1 LEU 149 HG 0.08 0.02 -0.22 -0.04 1.64 1.48 1j6pA1 LEU 149 HD13 0.05 0.02 0.01 -0.04 0.93 0.97 1j6pA1 LEU 149 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.72 1j6pA1 GLU 150 H 0.10 -0.01 -0.32 -0.55 8.60 7.82 1j6pA1 GLU 150 HA 0.09 0.09 0.40 -0.75 4.29 4.12 1j6pA1 GLU 150 HB2 0.06 -0.09 0.08 -0.04 2.09 2.11 1j6pA1 GLU 150 HB3 0.07 0.16 0.08 -0.04 1.99 2.26 1j6pA1 GLU 150 HG2 0.07 0.02 -0.10 -0.04 2.34 2.29 1j6pA1 GLU 150 HG3 0.06 0.02 0.04 -0.04 2.34 2.41 1j6pA1 GLU 151 H 0.09 0.50 -0.13 -0.55 8.60 8.52 1j6pA1 GLU 151 HA 0.10 0.01 0.47 -0.75 4.29 4.12 1j6pA1 GLU 151 HB2 0.09 0.17 0.20 -0.04 2.09 2.51 1j6pA1 GLU 151 HB3 0.10 -0.09 0.04 -0.04 1.99 2.00 1j6pA1 GLU 151 HG2 0.09 -0.05 0.07 -0.04 2.34 2.41 1j6pA1 GLU 151 HG3 0.07 0.19 0.11 -0.04 2.34 2.67 1j6pA1 ASN 152 H 0.12 0.46 -0.16 -0.55 8.53 8.39 1j6pA1 ASN 152 HA 0.02 0.01 0.46 -0.75 4.76 4.50 1j6pA1 ASN 152 HB2 0.12 0.04 0.18 -0.04 2.88 3.18 1j6pA1 ASN 152 HB3 0.25 0.08 0.10 -0.04 2.79 3.17 1j6pA1 ASN 152 HD21 -0.58 0.60 0.21 -0.04 7.03 7.23 1j6pA1 ASN 152 HD22 -0.32 -0.12 0.15 -0.04 7.74 7.41 1j6pA1 LEU 153 H 0.16 0.43 -0.25 -0.55 8.37 8.16 1j6pA1 LEU 153 HA 0.22 0.09 0.48 -0.75 4.35 4.39 1j6pA1 LEU 153 HB2 0.12 0.05 0.20 -0.04 1.64 1.97 1j6pA1 LEU 153 HB3 0.11 -0.03 0.04 -0.04 1.64 1.72 1j6pA1 LEU 153 HG 0.28 0.07 -0.01 -0.04 1.64 1.93 1j6pA1 LEU 153 HD13 0.05 -0.05 -0.10 -0.04 0.93 0.78 1j6pA1 LEU 153 HD23 0.10 0.01 -0.02 -0.04 0.89 0.93 1j6pA1 LYS 154 H 0.11 0.44 -0.11 -0.55 8.42 8.31 1j6pA1 LYS 154 HA 0.10 0.03 0.42 -0.75 4.32 4.12 1j6pA1 LYS 154 HB2 0.09 -0.00 0.12 -0.04 1.87 2.03 1j6pA1 LYS 154 HB3 0.11 0.08 0.16 -0.04 1.79 2.10 1j6pA1 LYS 154 HG2 0.10 0.01 -0.15 -0.04 1.46 1.37 1j6pA1 LYS 154 HG3 0.07 -0.01 0.03 -0.04 1.46 1.51 1j6pA1 LYS 154 HD2 0.08 -0.02 -0.00 -0.04 1.69 1.70 1j6pA1 LYS 154 HD3 0.10 -0.03 -0.01 -0.04 1.68 1.71 1j6pA1 LYS 154 HE2 0.05 0.01 -0.02 -0.04 2.99 2.99 1j6pA1 LYS 154 HE3 0.08 -0.03 -0.02 -0.04 2.99 2.98 1j6pA1 LEU 155 H 0.12 0.52 -0.17 -0.55 8.37 8.30 1j6pA1 LEU 155 HA 0.25 -0.03 0.38 -0.75 4.35 4.20 1j6pA1 LEU 155 HB2 0.08 -0.11 0.03 -0.04 1.64 1.61 1j6pA1 LEU 155 HB3 0.05 0.21 0.13 -0.04 1.64 2.00 1j6pA1 LEU 155 HG 0.04 0.06 -0.31 -0.04 1.64 1.39 1j6pA1 LEU 155 HD13 -0.06 -0.05 -0.24 -0.04 0.93 0.54 1j6pA1 LEU 155 HD23 -0.05 -0.00 -0.22 -0.04 0.89 0.58 1j6pA1 TYR 156 H 0.19 0.47 -0.24 -0.55 8.29 8.16 1j6pA1 TYR 156 HA 0.05 -0.00 0.39 -0.75 4.56 4.25 1j6pA1 TYR 156 HB2 -0.06 0.07 0.10 -0.04 3.06 3.13 1j6pA1 TYR 156 HB3 0.09 0.05 0.17 -0.04 2.98 3.25 1j6pA1 TYR 156 HD2 0.01 0.01 -0.18 -0.04 7.15 6.96 1j6pA1 TYR 156 HE2 0.07 0.06 0.02 -0.04 6.85 6.96 1j6pA1 ASN 157 H 0.23 0.55 -0.07 -0.55 8.53 8.71 1j6pA1 ASN 157 HA 0.14 0.03 0.41 -0.75 4.76 4.58 1j6pA1 ASN 157 HB2 0.13 -0.04 0.13 -0.04 2.88 3.05 1j6pA1 ASN 157 HB3 0.09 0.06 0.19 -0.04 2.79 3.08 1j6pA1 ASN 157 HD21 0.03 -0.06 0.01 -0.04 7.03 6.97 1j6pA1 ASN 157 HD22 0.08 0.01 0.05 -0.04 7.74 7.83 1j6pA1 GLU 158 H 0.06 0.44 -0.28 -0.55 8.60 8.27 1j6pA1 GLU 158 HA -0.19 0.16 0.67 -0.75 4.29 4.17 1j6pA1 GLU 158 HB2 -0.00 0.04 0.09 -0.04 2.09 2.18 1j6pA1 GLU 158 HB3 -0.54 -0.06 0.03 -0.04 1.99 1.38 1j6pA1 GLU 158 HG2 -0.14 -0.02 -0.04 -0.04 2.34 2.10 1j6pA1 GLU 158 HG3 -0.03 -0.00 -0.06 -0.04 2.34 2.22 1j6pA1 TRP 159 H 0.11 0.44 -0.04 -0.55 7.97 7.93 1j6pA1 TRP 159 HA -0.06 0.19 1.00 -0.75 4.62 4.99 1j6pA1 TRP 159 HB2 -0.10 0.13 -0.03 -0.04 3.23 3.19 1j6pA1 TRP 159 HB3 -0.12 -0.04 -0.04 -0.04 3.23 3.00 1j6pA1 TRP 159 HD1 -0.09 0.01 -0.03 -0.04 7.22 7.06 1j6pA1 TRP 159 HE1 -0.19 -0.10 -0.04 -0.04 10.20 9.83 1j6pA1 TRP 159 HE3 -0.47 0.00 0.01 -0.04 7.59 7.10 1j6pA1 TRP 159 HZ2 -0.31 -0.05 -0.06 -0.04 7.44 6.97 1j6pA1 TRP 159 HZ3 -1.62 0.03 -0.05 -0.04 7.13 5.44 1j6pA1 TRP 159 HH2 -0.45 -0.02 -0.09 -0.04 7.19 6.60 1j6pA1 ASN 160 H -0.10 0.47 0.12 -0.55 8.53 8.48 1j6pA1 ASN 160 HA -0.01 -0.03 0.35 -0.75 4.76 4.31 1j6pA1 ASN 160 HB2 -0.90 -0.06 0.24 -0.04 2.88 2.13 1j6pA1 ASN 160 HB3 -0.58 0.04 0.19 -0.04 2.79 2.41 1j6pA1 ASN 160 HD21 0.05 0.06 0.02 -0.04 7.03 7.11 1j6pA1 ASN 160 HD22 -0.18 -0.04 -0.04 -0.04 7.74 7.44 1j6pA1 GLY 161 H 0.02 0.66 0.52 -0.55 8.43 9.08 1j6pA1 GLY 161 HA2 -0.10 0.02 0.38 -0.51 4.01 3.80 1j6pA1 GLY 161 HA3 0.02 0.08 0.71 -0.51 4.01 4.31 1j6pA1 PHE 162 H 0.20 0.57 -0.09 -0.55 8.34 8.46 1j6pA1 PHE 162 HA -0.04 -0.05 0.34 -0.75 4.62 4.11 1j6pA1 PHE 162 HB2 0.11 0.09 0.14 -0.04 3.15 3.45 1j6pA1 PHE 162 HB3 0.21 -0.01 0.21 -0.04 3.06 3.42 1j6pA1 PHE 162 HD2 -0.01 0.00 -0.05 -0.04 7.28 7.18 1j6pA1 PHE 162 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1j6pA1 PHE 162 HZ 0.07 -0.01 -0.03 -0.04 7.32 7.31 1j6pA1 GLU 163 H -0.47 0.10 0.24 -0.55 8.60 7.92 1j6pA1 GLU 163 HA -0.32 -0.01 0.38 -0.75 4.29 3.59 1j6pA1 GLU 163 HB2 -0.45 0.11 -0.12 -0.04 2.09 1.59 1j6pA1 GLU 163 HB3 -0.27 0.07 0.23 -0.04 1.99 1.98 1j6pA1 GLU 163 HG2 -0.50 -0.03 0.09 -0.04 2.34 1.86 1j6pA1 GLU 163 HG3 -1.69 -0.08 -0.04 -0.04 2.34 0.49 1j6pA1 GLY 164 H -0.16 0.52 -0.39 -0.55 8.43 7.85 1j6pA1 GLY 164 HA2 -0.15 0.00 0.24 -0.51 4.01 3.59 1j6pA1 GLY 164 HA3 -0.09 0.03 0.48 -0.51 4.01 3.92 1j6pA1 ARG 165 H -0.11 0.45 -0.38 -0.55 8.46 7.86 1j6pA1 ARG 165 HA -0.22 0.20 0.88 -0.75 4.34 4.45 1j6pA1 ARG 165 HB2 0.04 -0.00 -0.04 -0.04 1.90 1.86 1j6pA1 ARG 165 HB3 -0.04 -0.01 -0.17 -0.04 1.80 1.55 1j6pA1 ARG 165 HG2 -0.14 -0.01 -0.12 -0.04 1.67 1.36 1j6pA1 ARG 165 HG3 -0.10 0.08 -0.13 -0.04 1.67 1.49 1j6pA1 ARG 165 HD2 -0.02 0.09 -0.34 -0.04 3.22 2.91 1j6pA1 ARG 165 HD3 -0.05 0.05 -0.08 -0.04 3.22 3.10 1j6pA1 ILE 166 H -0.01 0.31 0.06 -0.55 8.25 8.07 1j6pA1 ILE 166 HA 0.01 0.38 1.17 -0.75 4.18 4.98 1j6pA1 ILE 166 HB 0.25 -0.04 0.15 -0.04 1.89 2.22 1j6pA1 ILE 166 HG12 -0.06 0.06 -0.14 -0.04 1.49 1.31 1j6pA1 ILE 166 HG13 0.14 -0.01 -0.32 -0.04 1.21 0.98 1j6pA1 ILE 166 HG23 -0.01 -0.04 -0.21 -0.04 0.93 0.63 1j6pA1 ILE 166 HD13 -0.10 -0.04 -0.08 -0.04 0.88 0.61 1j6pA1 PHE 167 H 0.09 0.71 0.42 -0.55 8.34 9.00 1j6pA1 PHE 167 HA -0.04 -0.03 0.93 -0.75 4.62 4.73 1j6pA1 PHE 167 HB2 -0.13 0.05 0.05 -0.04 3.15 3.08 1j6pA1 PHE 167 HB3 -0.10 0.05 0.06 -0.04 3.06 3.03 1j6pA1 PHE 167 HD2 -0.39 -0.03 -0.03 -0.04 7.28 6.79 1j6pA1 PHE 167 HE2 -0.39 0.04 -0.09 -0.04 7.38 6.90 1j6pA1 PHE 167 HZ -0.08 -0.02 -0.01 -0.04 7.32 7.17 1j6pA1 VAL 168 H 0.08 0.21 0.21 -0.55 8.24 8.19 1j6pA1 VAL 168 HA -0.03 0.29 1.09 -0.75 4.13 4.73 1j6pA1 VAL 168 HB -0.04 -0.05 0.10 -0.04 2.12 2.09 1j6pA1 VAL 168 HG13 -0.10 0.00 -0.09 -0.04 0.97 0.74 1j6pA1 VAL 168 HG23 0.02 0.00 -0.38 -0.04 0.95 0.55 1j6pA1 GLY 169 H -0.13 0.63 0.21 -0.55 8.43 8.60 1j6pA1 GLY 169 HA2 -0.05 0.20 0.85 -0.51 4.01 4.49 1j6pA1 GLY 169 HA3 -0.06 0.06 0.20 -0.51 4.01 3.70 1j6pA1 PHE 170 H 0.11 0.71 0.33 -0.55 8.34 8.94 1j6pA1 PHE 170 HA -0.02 0.02 0.97 -0.75 4.62 4.83 1j6pA1 PHE 170 HB2 -0.17 0.08 0.14 -0.04 3.15 3.16 1j6pA1 PHE 170 HB3 -0.12 -0.13 0.04 -0.04 3.06 2.81 1j6pA1 PHE 170 HD2 -0.07 0.06 -0.03 -0.04 7.28 7.20 1j6pA1 PHE 170 HE2 -0.10 0.01 -0.15 -0.04 7.38 7.10 1j6pA1 PHE 170 HZ -0.22 -0.00 -0.14 -0.04 7.32 6.91 1j6pA1 GLY 171 H 0.06 0.22 0.16 -0.55 8.43 8.33 1j6pA1 GLY 171 HA2 -0.00 0.43 0.97 -0.51 4.01 4.89 1j6pA1 GLY 171 HA3 0.04 0.01 0.15 -0.51 4.01 3.70 1j6pA1 PRO 172 HA 0.12 -0.01 0.53 -0.51 4.44 4.58 1j6pA1 PRO 172 HB2 0.04 -0.06 -0.05 -0.04 2.28 2.18 1j6pA1 PRO 172 HB3 -0.01 -0.07 0.04 -0.04 2.02 1.94 1j6pA1 PRO 172 HG2 -0.04 0.07 -0.01 -0.04 2.03 2.01 1j6pA1 PRO 172 HG3 -0.18 0.00 -0.05 -0.04 2.03 1.77 1j6pA1 PRO 172 HD2 -0.06 0.48 0.11 -0.04 3.68 4.18 1j6pA1 PRO 172 HD3 -0.05 -0.02 -0.13 -0.04 3.65 3.40 1j6pA1 HIS 173 H 0.20 0.61 0.39 -0.55 8.41 9.07 1j6pA1 HIS 173 HA 0.12 0.15 0.42 -0.75 4.63 4.57 1j6pA1 HIS 173 HB2 0.12 0.05 0.10 -0.04 3.26 3.49 1j6pA1 HIS 173 HB3 0.04 -0.10 0.17 -0.04 3.20 3.27 1j6pA1 HIS 173 HD2 0.28 0.06 -0.01 -0.04 6.97 7.26 1j6pA1 HIS 173 HE1 0.28 -0.07 -0.08 -0.04 7.75 7.84 1j6pA1 SER 174 H 0.08 0.24 0.02 -0.55 8.46 8.26 1j6pA1 SER 174 HA -0.01 0.36 0.59 -0.75 4.49 4.68 1j6pA1 SER 174 HB2 -0.23 -0.03 0.16 -0.04 3.95 3.81 1j6pA1 SER 174 HB3 -0.11 0.24 -0.05 -0.04 3.93 3.97 1j6pA1 PRO 175 HA -0.10 0.16 0.50 -0.51 4.44 4.49 1j6pA1 PRO 175 HB2 -1.02 -0.03 0.00 -0.04 2.28 1.19 1j6pA1 PRO 175 HB3 -0.51 0.04 0.08 -0.04 2.02 1.59 1j6pA1 PRO 175 HG2 -0.37 0.01 0.03 -0.04 2.03 1.66 1j6pA1 PRO 175 HG3 -0.14 0.11 -0.04 -0.04 2.03 1.92 1j6pA1 PRO 175 HD2 0.09 0.00 0.25 -0.04 3.68 3.98 1j6pA1 PRO 175 HD3 0.01 0.42 0.25 -0.04 3.65 4.29 1j6pA1 TYR 176 H -0.22 0.02 -0.35 -0.55 8.29 7.19 1j6pA1 TYR 176 HA 0.06 0.28 0.97 -0.75 4.56 5.11 1j6pA1 TYR 176 HB2 0.15 0.03 0.04 -0.04 3.06 3.24 1j6pA1 TYR 176 HB3 0.20 -0.02 -0.04 -0.04 2.98 3.07 1j6pA1 TYR 176 HD2 0.24 0.00 -0.15 -0.04 7.15 7.20 1j6pA1 TYR 176 HE2 0.28 0.01 -0.06 -0.04 6.85 7.04 1j6pA1 LEU 177 H -0.27 0.06 -0.09 -0.55 8.37 7.51 1j6pA1 LEU 177 HA 0.08 0.22 0.85 -0.75 4.35 4.75 1j6pA1 LEU 177 HB2 -0.03 -0.02 0.08 -0.04 1.64 1.64 1j6pA1 LEU 177 HB3 -0.03 0.01 0.17 -0.04 1.64 1.75 1j6pA1 LEU 177 HG -0.20 -0.08 -0.10 -0.04 1.64 1.23 1j6pA1 LEU 177 HD13 -0.46 0.02 -0.03 -0.04 0.93 0.41 1j6pA1 LEU 177 HD23 0.27 0.04 -0.06 -0.04 0.89 1.10 1j6pA1 CYS 178 H 0.03 0.21 -0.30 -0.55 8.50 7.88 1j6pA1 CYS 178 HA 0.10 -0.01 0.88 -0.75 4.58 4.79 1j6pA1 CYS 178 HB2 0.09 0.14 0.08 -0.04 2.97 3.24 1j6pA1 CYS 178 HB3 0.25 -0.04 -0.08 -0.04 2.97 3.06 1j6pA1 SER 179 H 0.08 -0.01 0.02 -0.55 8.46 8.00 1j6pA1 SER 179 HA 0.05 0.24 0.44 -0.75 4.49 4.47 1j6pA1 SER 179 HB2 0.05 0.02 0.13 -0.04 3.95 4.10 1j6pA1 SER 179 HB3 0.03 0.04 0.07 -0.04 3.93 4.03 1j6pA1 GLU 180 H 0.04 0.18 0.17 -0.55 8.60 8.44 1j6pA1 GLU 180 HA 0.03 0.18 0.40 -0.75 4.29 4.14 1j6pA1 GLU 180 HB2 0.03 -0.06 0.18 -0.04 2.09 2.19 1j6pA1 GLU 180 HB3 0.02 0.08 -0.02 -0.04 1.99 2.03 1j6pA1 GLU 180 HG2 -0.00 0.06 0.04 -0.04 2.34 2.39 1j6pA1 GLU 180 HG3 0.01 0.02 0.09 -0.04 2.34 2.43 1j6pA1 GLU 181 H 0.05 0.06 -0.09 -0.55 8.60 8.08 1j6pA1 GLU 181 HA 0.04 0.18 0.38 -0.75 4.29 4.13 1j6pA1 GLU 181 HB2 0.07 -0.07 -0.02 -0.04 2.09 2.03 1j6pA1 GLU 181 HB3 0.04 0.10 0.02 -0.04 1.99 2.11 1j6pA1 GLU 181 HG2 0.03 0.09 0.01 -0.04 2.34 2.42 1j6pA1 GLU 181 HG3 0.03 0.04 0.00 -0.04 2.34 2.37 1j6pA1 TYR 182 H 0.18 -0.01 -0.37 -0.55 8.29 7.54 1j6pA1 TYR 182 HA 0.01 0.13 0.46 -0.75 4.56 4.40 1j6pA1 TYR 182 HB2 0.01 -0.11 0.00 -0.04 3.06 2.93 1j6pA1 TYR 182 HB3 0.01 0.01 0.00 -0.04 2.98 2.97 1j6pA1 TYR 182 HD2 0.01 0.03 -0.11 -0.04 7.15 7.04 1j6pA1 TYR 182 HE2 0.02 0.00 -0.17 -0.04 6.85 6.66 1j6pA1 LEU 183 H 0.12 0.55 -0.20 -0.55 8.37 8.29 1j6pA1 LEU 183 HA -0.05 0.03 0.38 -0.75 4.35 3.96 1j6pA1 LEU 183 HB2 0.08 0.07 -0.02 -0.04 1.64 1.72 1j6pA1 LEU 183 HB3 0.06 0.09 0.02 -0.04 1.64 1.77 1j6pA1 LEU 183 HG 0.29 0.04 -0.15 -0.04 1.64 1.78 1j6pA1 LEU 183 HD13 0.10 -0.00 -0.07 -0.04 0.93 0.92 1j6pA1 LEU 183 HD23 0.03 -0.00 -0.10 -0.04 0.89 0.78 1j6pA1 LYS 184 H 0.03 0.40 -0.29 -0.55 8.42 8.01 1j6pA1 LYS 184 HA 0.06 0.14 0.47 -0.75 4.32 4.23 1j6pA1 LYS 184 HB2 0.01 0.01 0.11 -0.04 1.87 1.96 1j6pA1 LYS 184 HB3 0.01 0.08 0.14 -0.04 1.79 1.98 1j6pA1 LYS 184 HG2 -0.01 -0.02 -0.22 -0.04 1.46 1.17 1j6pA1 LYS 184 HG3 -0.00 0.08 0.08 -0.04 1.46 1.58 1j6pA1 LYS 184 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1j6pA1 LYS 184 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 1j6pA1 LYS 184 HE2 -0.01 0.07 0.02 -0.04 2.99 3.03 1j6pA1 LYS 184 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.90 1j6pA1 ARG 185 H -0.05 0.33 -0.21 -0.55 8.46 7.98 1j6pA1 ARG 185 HA -0.07 0.04 0.45 -0.75 4.34 4.00 1j6pA1 ARG 185 HB2 -0.03 0.01 0.15 -0.04 1.90 1.99 1j6pA1 ARG 185 HB3 -0.19 0.09 0.18 -0.04 1.80 1.85 1j6pA1 ARG 185 HG2 -0.14 0.01 -0.18 -0.04 1.67 1.32 1j6pA1 ARG 185 HG3 -0.06 0.01 0.04 -0.04 1.67 1.62 1j6pA1 ARG 185 HD2 0.04 -0.01 0.01 -0.04 3.22 3.22 1j6pA1 ARG 185 HD3 0.07 -0.06 -0.01 -0.04 3.22 3.18 1j6pA1 VAL 186 H -0.28 0.49 -0.19 -0.55 8.24 7.72 1j6pA1 VAL 186 HA -0.37 -0.01 0.43 -0.75 4.13 3.42 1j6pA1 VAL 186 HB -0.28 0.12 0.14 -0.04 2.12 2.06 1j6pA1 VAL 186 HG13 -0.30 0.01 -0.15 -0.04 0.97 0.49 1j6pA1 VAL 186 HG23 -0.61 -0.00 -0.03 -0.04 0.95 0.26 1j6pA1 PHE 187 H 0.04 0.55 -0.06 -0.55 8.34 8.32 1j6pA1 PHE 187 HA -0.11 0.06 0.42 -0.75 4.62 4.23 1j6pA1 PHE 187 HB2 -0.07 0.09 0.19 -0.04 3.15 3.31 1j6pA1 PHE 187 HB3 -0.06 0.03 0.08 -0.04 3.06 3.07 1j6pA1 PHE 187 HD2 -0.04 0.10 -0.11 -0.04 7.28 7.18 1j6pA1 PHE 187 HE2 0.00 0.04 -0.18 -0.04 7.38 7.19 1j6pA1 PHE 187 HZ 0.02 0.01 -0.18 -0.04 7.32 7.13 1j6pA1 ASP 188 H -0.02 0.54 -0.21 -0.55 8.40 8.17 1j6pA1 ASP 188 HA -0.02 0.03 0.38 -0.75 4.63 4.27 1j6pA1 ASP 188 HB2 -0.07 0.06 0.19 -0.04 2.71 2.85 1j6pA1 ASP 188 HB3 -0.06 -0.07 -0.01 -0.04 2.70 2.51 1j6pA1 THR 189 H -0.22 0.48 -0.18 -0.55 8.28 7.81 1j6pA1 THR 189 HA -0.22 -0.01 0.47 -0.75 4.39 3.87 1j6pA1 THR 189 HB -0.66 0.13 0.15 -0.04 4.32 3.90 1j6pA1 THR 189 HG23 -0.52 -0.02 -0.10 -0.04 1.22 0.54 1j6pA1 ALA 190 H -0.43 0.57 -0.06 -0.55 8.40 7.94 1j6pA1 ALA 190 HA -0.27 -0.00 0.39 -0.75 4.34 3.70 1j6pA1 ALA 190 HB3 -0.17 0.08 0.00 -0.04 1.41 1.28 1j6pA1 LYS 191 H -0.08 0.64 -0.18 -0.55 8.42 8.24 1j6pA1 LYS 191 HA -0.01 0.08 0.41 -0.75 4.32 4.05 1j6pA1 LYS 191 HB2 0.02 0.09 0.10 -0.04 1.87 2.05 1j6pA1 LYS 191 HB3 -0.03 0.04 0.13 -0.04 1.79 1.89 1j6pA1 LYS 191 HG2 -0.01 -0.02 -0.08 -0.04 1.46 1.31 1j6pA1 LYS 191 HG3 0.01 0.07 -0.02 -0.04 1.46 1.49 1j6pA1 LYS 191 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.55 1j6pA1 LYS 191 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 1j6pA1 LYS 191 HE2 0.03 -0.01 -0.06 -0.04 2.99 2.92 1j6pA1 LYS 191 HE3 0.03 0.10 -0.10 -0.04 2.99 2.98 1j6pA1 SER 192 H -0.10 0.49 -0.14 -0.55 8.46 8.17 1j6pA1 SER 192 HA -0.04 -0.02 0.38 -0.75 4.49 4.06 1j6pA1 SER 192 HB2 -0.11 0.08 0.17 -0.04 3.95 4.05 1j6pA1 SER 192 HB3 -0.06 -0.09 0.04 -0.04 3.93 3.78 1j6pA1 LEU 193 H -0.13 0.45 -0.17 -0.55 8.37 7.98 1j6pA1 LEU 193 HA -0.06 0.06 0.62 -0.75 4.35 4.22 1j6pA1 LEU 193 HB2 -0.15 0.04 0.06 -0.04 1.64 1.55 1j6pA1 LEU 193 HB3 -0.30 -0.00 0.11 -0.04 1.64 1.40 1j6pA1 LEU 193 HG -0.21 0.03 0.02 -0.04 1.64 1.43 1j6pA1 LEU 193 HD13 -0.50 -0.03 -0.05 -0.04 0.93 0.31 1j6pA1 LEU 193 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.63 1j6pA1 ASN 194 H -0.03 0.32 -0.47 -0.55 8.53 7.80 1j6pA1 ASN 194 HA -0.01 0.01 0.36 -0.75 4.76 4.37 1j6pA1 ASN 194 HB2 -0.00 -0.05 -0.04 -0.04 2.88 2.74 1j6pA1 ASN 194 HB3 0.02 0.16 0.13 -0.04 2.79 3.06 1j6pA1 ASN 194 HD21 -0.04 -0.04 0.07 -0.04 7.03 6.98 1j6pA1 ASN 194 HD22 -0.01 -0.03 0.08 -0.04 7.74 7.74 1j6pA1 ALA 195 H 0.01 0.53 0.05 -0.55 8.40 8.45 1j6pA1 ALA 195 HA 0.05 0.25 0.98 -0.75 4.34 4.86 1j6pA1 ALA 195 HB3 0.26 -0.01 0.06 -0.04 1.41 1.68 1j6pA1 PRO 196 HA -0.00 0.25 0.69 -0.51 4.44 4.87 1j6pA1 PRO 196 HB2 -0.07 -0.00 -0.07 -0.04 2.28 2.10 1j6pA1 PRO 196 HB3 -0.09 0.09 0.03 -0.04 2.02 2.01 1j6pA1 PRO 196 HG2 -0.07 -0.09 -0.11 -0.04 2.03 1.72 1j6pA1 PRO 196 HG3 -0.17 0.14 -0.01 -0.04 2.03 1.95 1j6pA1 PRO 196 HD2 0.02 0.19 0.24 -0.04 3.68 4.08 1j6pA1 PRO 196 HD3 -0.09 0.20 0.21 -0.04 3.65 3.92 1j6pA1 VAL 197 H -0.02 0.73 0.39 -0.55 8.24 8.78 1j6pA1 VAL 197 HA -0.04 0.17 1.00 -0.75 4.13 4.51 1j6pA1 VAL 197 HB -0.16 0.04 0.03 -0.04 2.12 1.99 1j6pA1 VAL 197 HG13 -0.38 -0.04 -0.22 -0.04 0.97 0.30 1j6pA1 VAL 197 HG23 -0.52 -0.02 -0.15 -0.04 0.95 0.22 1j6pA1 THR 198 H -0.05 0.65 0.35 -0.55 8.28 8.68 1j6pA1 THR 198 HA -0.06 0.27 0.91 -0.75 4.39 4.75 1j6pA1 THR 198 HB -0.05 0.02 -0.05 -0.04 4.32 4.20 1j6pA1 THR 198 HG23 -0.02 -0.02 -0.20 -0.04 1.22 0.94 1j6pA1 ILE 199 H -0.09 0.52 0.31 -0.55 8.25 8.44 1j6pA1 ILE 199 HA -0.10 0.35 0.60 -0.75 4.18 4.27 1j6pA1 ILE 199 HB -0.01 0.10 -0.37 -0.04 1.89 1.57 1j6pA1 ILE 199 HG12 0.03 0.04 -0.36 -0.04 1.49 1.16 1j6pA1 ILE 199 HG13 -0.00 0.10 -0.36 -0.04 1.21 0.90 1j6pA1 ILE 199 HG23 0.07 -0.02 -0.25 -0.04 0.93 0.68 1j6pA1 ILE 199 HD13 0.07 -0.07 -0.26 -0.04 0.88 0.57 1j6pA1 HIS 200 H -0.10 0.65 0.21 -0.55 8.41 8.62 1j6pA1 HIS 200 HA -0.06 0.09 0.73 -0.75 4.63 4.63 1j6pA1 HIS 200 HB2 -0.13 0.04 0.32 -0.04 3.26 3.46 1j6pA1 HIS 200 HB3 0.16 -0.14 0.02 -0.04 3.20 3.20 1j6pA1 HIS 200 HD2 -0.00 -0.01 -0.04 -0.04 6.97 6.86 1j6pA1 HIS 200 HE1 0.20 -0.02 -0.03 -0.04 7.75 7.86 1j6pA1 LEU 201 H 0.15 0.79 0.24 -0.55 8.37 9.01 1j6pA1 LEU 201 HA 0.15 0.06 0.95 -0.75 4.35 4.75 1j6pA1 LEU 201 HB2 0.12 0.06 -0.23 -0.04 1.64 1.56 1j6pA1 LEU 201 HB3 0.20 0.09 -0.02 -0.04 1.64 1.87 1j6pA1 LEU 201 HG 0.26 -0.03 -0.21 -0.04 1.64 1.61 1j6pA1 LEU 201 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.84 1j6pA1 LEU 201 HD23 0.41 0.03 -0.14 -0.04 0.89 1.15 1j6pA1 TYR 202 H 0.07 0.13 0.10 -0.55 8.29 8.04 1j6pA1 TYR 202 HA 0.15 0.05 0.28 -0.75 4.56 4.27 1j6pA1 TYR 202 HB2 0.16 0.06 -0.27 -0.04 3.06 2.97 1j6pA1 TYR 202 HB3 0.15 -0.06 -0.20 -0.04 2.98 2.84 1j6pA1 TYR 202 HD2 0.01 0.11 -0.13 -0.04 7.15 7.10 1j6pA1 TYR 202 HE2 -0.20 0.03 -0.11 -0.04 6.85 6.53 1j6pA1 GLU 203 H 0.23 0.04 -0.33 -0.55 8.60 8.00 1j6pA1 GLU 203 HA 0.09 0.06 0.42 -0.75 4.29 4.11 1j6pA1 GLU 203 HB2 0.05 0.03 -0.06 -0.04 2.09 2.08 1j6pA1 GLU 203 HB3 -0.08 -0.08 -0.01 -0.04 1.99 1.77 1j6pA1 GLU 203 HG2 -0.49 0.00 -0.21 -0.04 2.34 1.61 1j6pA1 GLU 203 HG3 -0.84 0.03 -0.01 -0.04 2.34 1.47 1j6pA1 THR 204 H 0.08 -0.03 -0.10 -0.55 8.28 7.69 1j6pA1 THR 204 HA -0.00 0.35 0.87 -0.75 4.39 4.86 1j6pA1 THR 204 HB -0.08 0.01 0.09 -0.04 4.32 4.30 1j6pA1 THR 204 HG23 -0.26 0.02 -0.13 -0.04 1.22 0.81 1j6pA1 SER 205 H -0.28 0.23 0.15 -0.55 8.46 8.01 1j6pA1 SER 205 HA -0.92 0.20 0.37 -0.75 4.49 3.39 1j6pA1 SER 205 HB2 -0.29 0.03 0.09 -0.04 3.95 3.73 1j6pA1 SER 205 HB3 -0.56 0.12 0.11 -0.04 3.93 3.56 1j6pA1 LYS 206 H -0.12 -0.02 -0.35 -0.55 8.42 7.37 1j6pA1 LYS 206 HA -0.06 0.15 0.44 -0.75 4.32 4.08 1j6pA1 LYS 206 HB2 -0.07 -0.03 -0.07 -0.04 1.87 1.65 1j6pA1 LYS 206 HB3 -0.04 0.02 0.06 -0.04 1.79 1.79 1j6pA1 LYS 206 HG2 -0.02 0.02 0.00 -0.04 1.46 1.42 1j6pA1 LYS 206 HG3 -0.05 0.03 -0.03 -0.04 1.46 1.38 1j6pA1 LYS 206 HD2 -0.06 -0.12 0.00 -0.04 1.69 1.48 1j6pA1 LYS 206 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 1j6pA1 LYS 206 HE2 0.04 0.01 0.01 -0.04 2.99 3.01 1j6pA1 LYS 206 HE3 0.01 0.06 0.02 -0.04 2.99 3.05 1j6pA1 GLU 207 H -0.06 0.30 -0.40 -0.55 8.60 7.89 1j6pA1 GLU 207 HA -0.03 -0.01 0.56 -0.75 4.29 4.06 1j6pA1 GLU 207 HB2 0.03 0.16 0.16 -0.04 2.09 2.40 1j6pA1 GLU 207 HB3 -0.39 -0.05 0.03 -0.04 1.99 1.54 1j6pA1 GLU 207 HG2 0.18 0.01 -0.04 -0.04 2.34 2.46 1j6pA1 GLU 207 HG3 -0.03 -0.07 -0.06 -0.04 2.34 2.14 1j6pA1 GLU 208 H -0.04 0.13 0.19 -0.55 8.60 8.34 1j6pA1 GLU 208 HA -0.02 0.33 0.97 -0.75 4.29 4.81 1j6pA1 GLU 208 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 1j6pA1 GLU 208 HB3 0.01 -0.03 0.15 -0.04 1.99 2.08 1j6pA1 GLU 208 HG2 -0.03 0.13 -0.22 -0.04 2.34 2.17 1j6pA1 GLU 208 HG3 -0.03 0.04 -0.52 -0.04 2.34 1.79 1j6pA1 TYR 209 H -0.41 -0.02 -0.07 -0.55 8.29 7.24 1j6pA1 TYR 209 HA 0.10 0.04 0.43 -0.75 4.56 4.37 1j6pA1 TYR 209 HB2 0.06 0.05 0.05 -0.04 3.06 3.18 1j6pA1 TYR 209 HB3 0.07 -0.00 0.09 -0.04 2.98 3.10 1j6pA1 TYR 209 HD2 0.04 0.03 -0.24 -0.04 7.15 6.94 1j6pA1 TYR 209 HE2 -0.39 -0.00 -0.07 -0.04 6.85 6.35 1j6pA1 ASP 210 H 0.22 0.07 0.18 -0.55 8.40 8.33 1j6pA1 ASP 210 HA 0.28 0.24 0.74 -0.75 4.63 5.12 1j6pA1 ASP 210 HB2 0.13 -0.04 0.15 -0.04 2.71 2.92 1j6pA1 ASP 210 HB3 0.18 -0.13 0.07 -0.04 2.70 2.79 1j6pA1 LEU 211 H -0.12 0.25 0.14 -0.55 8.37 8.09 1j6pA1 LEU 211 HA 0.01 0.10 0.41 -0.75 4.35 4.12 1j6pA1 LEU 211 HB2 -0.56 0.09 0.06 -0.04 1.64 1.19 1j6pA1 LEU 211 HB3 -1.34 0.03 0.01 -0.04 1.64 0.30 1j6pA1 LEU 211 HG -0.24 -0.05 -0.05 -0.04 1.64 1.26 1j6pA1 LEU 211 HD13 0.09 -0.00 -0.04 -0.04 0.93 0.93 1j6pA1 LEU 211 HD23 -0.27 0.05 -0.09 -0.04 0.89 0.54 1j6pA1 GLU 212 H 0.04 0.08 -0.25 -0.55 8.60 7.92 1j6pA1 GLU 212 HA -0.01 0.12 0.30 -0.75 4.29 3.95 1j6pA1 GLU 212 HB2 0.07 -0.05 -0.00 -0.04 2.09 2.07 1j6pA1 GLU 212 HB3 0.03 0.07 -0.08 -0.04 1.99 1.97 1j6pA1 GLU 212 HG2 0.08 0.05 -0.01 -0.04 2.34 2.42 1j6pA1 GLU 212 HG3 0.10 0.07 -0.00 -0.04 2.34 2.46 1j6pA1 ASP 213 H 0.02 0.19 -0.43 -0.55 8.40 7.64 1j6pA1 ASP 213 HA -0.01 0.06 0.29 -0.75 4.63 4.22 1j6pA1 ASP 213 HB2 -0.01 0.09 0.05 -0.04 2.71 2.80 1j6pA1 ASP 213 HB3 -0.02 -0.01 -0.03 -0.04 2.70 2.61 1j6pA1 ILE 214 H -0.07 0.24 -0.26 -0.55 8.25 7.62 1j6pA1 ILE 214 HA -0.17 0.10 0.51 -0.75 4.18 3.87 1j6pA1 ILE 214 HB -0.10 0.10 0.03 -0.04 1.89 1.89 1j6pA1 ILE 214 HG12 -0.11 -0.02 -0.11 -0.04 1.49 1.22 1j6pA1 ILE 214 HG13 -0.09 -0.04 -0.01 -0.04 1.21 1.04 1j6pA1 ILE 214 HG23 -0.22 0.00 -0.12 -0.04 0.93 0.55 1j6pA1 ILE 214 HD13 -0.10 0.01 -0.07 -0.04 0.88 0.67 1j6pA1 LEU 215 H -0.11 0.60 -0.02 -0.55 8.37 8.30 1j6pA1 LEU 215 HA -0.13 0.01 0.36 -0.75 4.35 3.83 1j6pA1 LEU 215 HB2 -0.06 -0.03 0.07 -0.04 1.64 1.58 1j6pA1 LEU 215 HB3 -0.06 0.02 -0.05 -0.04 1.64 1.50 1j6pA1 LEU 215 HG -0.14 -0.01 -0.08 -0.04 1.64 1.38 1j6pA1 LEU 215 HD13 -0.07 -0.04 -0.21 -0.04 0.93 0.57 1j6pA1 LEU 215 HD23 -0.09 0.02 -0.10 -0.04 0.89 0.67 1j6pA1 ASN 216 H -0.08 0.39 -0.54 -0.55 8.53 7.75 1j6pA1 ASN 216 HA -0.05 0.14 0.67 -0.75 4.76 4.76 1j6pA1 ASN 216 HB2 -0.04 0.09 0.03 -0.04 2.88 2.92 1j6pA1 ASN 216 HB3 -0.03 -0.06 0.10 -0.04 2.79 2.76 1j6pA1 ASN 216 HD21 0.00 -0.07 -0.06 -0.04 7.03 6.86 1j6pA1 ASN 216 HD22 -0.00 -0.05 -0.09 -0.04 7.74 7.55 1j6pA1 ILE 217 H -0.18 0.41 -0.37 -0.55 8.25 7.57 1j6pA1 ILE 217 HA -0.07 0.25 1.03 -0.75 4.18 4.64 1j6pA1 ILE 217 HB -0.05 -0.06 0.21 -0.04 1.89 1.95 1j6pA1 ILE 217 HG12 -0.24 0.11 0.14 -0.04 1.49 1.46 1j6pA1 ILE 217 HG13 -0.39 0.01 -0.19 -0.04 1.21 0.60 1j6pA1 ILE 217 HG23 -0.05 0.01 -0.10 -0.04 0.93 0.75 1j6pA1 ILE 217 HD13 -0.04 -0.04 -0.15 -0.04 0.88 0.61 1j6pA1 GLY 218 H -0.17 0.15 -0.14 -0.55 8.43 7.72 1j6pA1 GLY 218 HA2 -0.05 0.03 0.23 -0.51 4.01 3.71 1j6pA1 GLY 218 HA3 -0.09 0.26 0.86 -0.51 4.01 4.53 1j6pA1 LEU 219 H -0.44 0.30 0.05 -0.55 8.37 7.73 1j6pA1 LEU 219 HA -0.07 0.16 0.23 -0.75 4.35 3.92 1j6pA1 LEU 219 HB2 -0.31 -0.04 -0.16 -0.04 1.64 1.09 1j6pA1 LEU 219 HB3 -0.13 -0.06 -0.10 -0.04 1.64 1.32 1j6pA1 LEU 219 HG 0.14 0.13 -0.11 -0.04 1.64 1.75 1j6pA1 LEU 219 HD13 0.30 0.01 -0.11 -0.04 0.93 1.08 1j6pA1 LEU 219 HD23 -0.04 -0.03 -0.16 -0.04 0.89 0.62 1j6pA1 LYS 220 H -0.07 0.00 -0.34 -0.55 8.42 7.46 1j6pA1 LYS 220 HA 0.00 0.16 0.42 -0.75 4.32 4.15 1j6pA1 LYS 220 HB2 -0.02 -0.06 0.01 -0.04 1.87 1.76 1j6pA1 LYS 220 HB3 -0.01 0.04 0.04 -0.04 1.79 1.82 1j6pA1 LYS 220 HG2 -0.03 0.07 -0.01 -0.04 1.46 1.44 1j6pA1 LYS 220 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.38 1j6pA1 LYS 220 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1j6pA1 LYS 220 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.62 1j6pA1 LYS 220 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1j6pA1 LYS 220 HE3 -0.04 0.07 -0.05 -0.04 2.99 2.92 1j6pA1 GLU 221 H 0.01 0.28 -0.26 -0.55 8.60 8.08 1j6pA1 GLU 221 HA 0.03 0.23 0.90 -0.75 4.29 4.69 1j6pA1 GLU 221 HB2 0.02 -0.03 0.00 -0.04 2.09 2.04 1j6pA1 GLU 221 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 1j6pA1 GLU 221 HG2 0.01 0.03 -0.07 -0.04 2.34 2.26 1j6pA1 GLU 221 HG3 0.00 -0.08 -0.48 -0.04 2.34 1.75 1j6pA1 VAL 222 H 0.11 0.30 -0.05 -0.55 8.24 8.05 1j6pA1 VAL 222 HA 0.08 0.19 0.90 -0.75 4.13 4.54 1j6pA1 VAL 222 HB 0.39 -0.08 -0.07 -0.04 2.12 2.32 1j6pA1 VAL 222 HG13 0.06 0.07 -0.17 -0.04 0.97 0.89 1j6pA1 VAL 222 HG23 0.17 -0.02 -0.10 -0.04 0.95 0.96 1j6pA1 LYS 223 H 0.05 0.14 0.04 -0.55 8.42 8.10 1j6pA1 LYS 223 HA 0.15 0.29 0.54 -0.75 4.32 4.55 1j6pA1 LYS 223 HB2 0.03 -0.03 0.08 -0.04 1.87 1.91 1j6pA1 LYS 223 HB3 -0.02 -0.09 0.08 -0.04 1.79 1.72 1j6pA1 LYS 223 HG2 -0.05 -0.04 -0.21 -0.04 1.46 1.11 1j6pA1 LYS 223 HG3 0.22 0.07 0.00 -0.04 1.46 1.71 1j6pA1 LYS 223 HD2 -0.32 0.14 -0.08 -0.04 1.69 1.39 1j6pA1 LYS 223 HD3 -0.07 -0.10 -0.04 -0.04 1.68 1.43 1j6pA1 LYS 223 HE2 -0.18 -0.12 -0.01 -0.04 2.99 2.64 1j6pA1 LYS 223 HE3 -0.20 -0.11 -0.02 -0.04 2.99 2.63 1j6pA1 THR 224 H 0.18 0.66 0.41 -0.55 8.28 8.98 1j6pA1 THR 224 HA 0.04 0.31 1.08 -0.75 4.39 5.06 1j6pA1 THR 224 HB 0.19 -0.02 0.07 -0.04 4.32 4.52 1j6pA1 THR 224 HG23 0.11 -0.06 -0.31 -0.04 1.22 0.92 1j6pA1 ILE 225 H -0.05 0.59 0.35 -0.55 8.25 8.59 1j6pA1 ILE 225 HA -0.08 0.31 0.87 -0.75 4.18 4.52 1j6pA1 ILE 225 HB -0.08 -0.08 0.23 -0.04 1.89 1.93 1j6pA1 ILE 225 HG12 -0.16 0.04 -0.08 -0.04 1.49 1.25 1j6pA1 ILE 225 HG13 -0.12 -0.01 -0.17 -0.04 1.21 0.87 1j6pA1 ILE 225 HG23 -0.07 -0.00 -0.14 -0.04 0.93 0.68 1j6pA1 ILE 225 HD13 -0.15 0.04 -0.07 -0.04 0.88 0.66 1j6pA1 ALA 226 H -0.36 0.78 0.18 -0.55 8.40 8.45 1j6pA1 ALA 226 HA -0.11 0.12 0.78 -0.75 4.34 4.37 1j6pA1 ALA 226 HB3 -0.28 -0.02 -0.05 -0.04 1.41 1.01 1j6pA1 ALA 227 H -0.20 0.62 0.37 -0.55 8.40 8.65 1j6pA1 ALA 227 HA -0.31 0.16 0.59 -0.75 4.34 4.02 1j6pA1 ALA 227 HB3 -0.89 -0.02 0.07 -0.04 1.41 0.53 1j6pA1 HIS 228 H -0.29 0.69 0.30 -0.55 8.41 8.57 1j6pA1 HIS 228 HA 0.04 -0.05 0.47 -0.75 4.63 4.34 1j6pA1 HIS 228 HB2 0.06 0.13 0.26 -0.04 3.26 3.67 1j6pA1 HIS 228 HB3 0.03 -0.04 0.07 -0.04 3.20 3.21 1j6pA1 HIS 228 HD2 0.06 -0.08 -0.12 -0.04 6.97 6.79 1j6pA1 HIS 228 HE1 0.04 0.02 -0.05 -0.04 7.75 7.72 1j6pA1 CYS 229 H 0.24 0.59 0.19 -0.55 8.50 8.97 1j6pA1 CYS 229 HA 0.29 -0.02 0.17 -0.75 4.58 4.28 1j6pA1 CYS 229 HB2 0.09 0.19 -0.23 -0.04 2.97 2.99 1j6pA1 CYS 229 HB3 0.14 -0.05 0.10 -0.04 2.97 3.13 1j6pA1 VAL 230 H 0.14 0.06 -0.39 -0.55 8.24 7.50 1j6pA1 VAL 230 HA -0.06 0.00 0.27 -0.75 4.13 3.60 1j6pA1 VAL 230 HB -0.11 0.13 0.01 -0.04 2.12 2.12 1j6pA1 VAL 230 HG13 -0.46 0.01 -0.42 -0.04 0.97 0.06 1j6pA1 VAL 230 HG23 0.02 -0.06 -0.11 -0.04 0.95 0.77 1j6pA1 HIS 231 H 0.15 0.55 -0.11 -0.55 8.41 8.45 1j6pA1 HIS 231 HA -0.01 0.20 0.68 -0.75 4.63 4.75 1j6pA1 HIS 231 HB2 0.10 -0.01 -0.09 -0.04 3.26 3.22 1j6pA1 HIS 231 HB3 -0.02 -0.02 0.08 -0.04 3.20 3.20 1j6pA1 HIS 231 HD2 0.02 0.05 -0.75 -0.04 6.97 6.24 1j6pA1 HIS 231 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.66 1j6pA1 LEU 232 H 0.04 0.40 -0.67 -0.55 8.37 7.60 1j6pA1 LEU 232 HA -0.83 -0.01 0.38 -0.75 4.35 3.13 1j6pA1 LEU 232 HB2 0.23 -0.10 -0.05 -0.04 1.64 1.68 1j6pA1 LEU 232 HB3 0.15 0.24 0.03 -0.04 1.64 2.02 1j6pA1 LEU 232 HG 0.37 0.02 -0.41 -0.04 1.64 1.59 1j6pA1 LEU 232 HD13 0.14 -0.03 -0.09 -0.04 0.93 0.91 1j6pA1 LEU 232 HD23 0.15 0.02 -0.15 -0.04 0.89 0.87 1j6pA1 PRO 233 HA -0.16 0.08 0.46 -0.51 4.44 4.30 1j6pA1 PRO 233 HB2 -0.15 -0.13 0.10 -0.04 2.28 2.06 1j6pA1 PRO 233 HB3 -0.16 0.01 0.11 -0.04 2.02 1.93 1j6pA1 PRO 233 HG2 0.06 -0.03 0.10 -0.04 2.03 2.13 1j6pA1 PRO 233 HG3 -0.15 0.16 0.11 -0.04 2.03 2.10 1j6pA1 PRO 233 HD2 -0.18 -0.04 0.18 -0.04 3.68 3.60 1j6pA1 PRO 233 HD3 -1.06 0.31 0.33 -0.04 3.65 3.18 1j6pA1 GLU 234 H -0.36 0.18 0.19 -0.55 8.60 8.06 1j6pA1 GLU 234 HA -2.35 0.17 0.37 -0.75 4.29 1.74 1j6pA1 GLU 234 HB2 -0.61 0.10 0.16 -0.04 2.09 1.70 1j6pA1 GLU 234 HB3 -0.43 -0.05 0.10 -0.04 1.99 1.56 1j6pA1 GLU 234 HG2 -0.54 -0.04 -0.09 -0.04 2.34 1.63 1j6pA1 GLU 234 HG3 -1.40 0.05 0.12 -0.04 2.34 1.07 1j6pA1 ARG 235 H -0.40 0.05 -0.34 -0.55 8.46 7.22 1j6pA1 ARG 235 HA -0.28 0.09 0.38 -0.75 4.34 3.78 1j6pA1 ARG 235 HB2 -0.30 0.02 0.09 -0.04 1.90 1.66 1j6pA1 ARG 235 HB3 -0.30 -0.01 0.08 -0.04 1.80 1.53 1j6pA1 ARG 235 HG2 -0.69 -0.03 -0.05 -0.04 1.67 0.86 1j6pA1 ARG 235 HG3 -1.13 0.02 -0.22 -0.04 1.67 0.30 1j6pA1 ARG 235 HD2 -0.31 0.00 -0.01 -0.04 3.22 2.86 1j6pA1 ARG 235 HD3 -0.26 0.01 0.01 -0.04 3.22 2.93 1j6pA1 TYR 236 H -0.23 0.56 -0.43 -0.55 8.29 7.63 1j6pA1 TYR 236 HA -0.03 0.12 0.72 -0.75 4.56 4.62 1j6pA1 TYR 236 HB2 0.03 0.19 -0.05 -0.04 3.06 3.19 1j6pA1 TYR 236 HB3 -0.02 -0.00 -0.00 -0.04 2.98 2.91 1j6pA1 TYR 236 HD2 -0.05 0.14 -0.02 -0.04 7.15 7.18 1j6pA1 TYR 236 HE2 -0.01 0.05 0.02 -0.04 6.85 6.86 1j6pA1 PHE 237 H -0.01 0.41 -0.18 -0.55 8.34 8.01 1j6pA1 PHE 237 HA -0.08 0.09 0.19 -0.75 4.62 4.07 1j6pA1 PHE 237 HB2 -0.42 -0.00 0.08 -0.04 3.15 2.77 1j6pA1 PHE 237 HB3 -0.26 0.07 -0.06 -0.04 3.06 2.77 1j6pA1 PHE 237 HD2 -0.50 -0.05 -0.08 -0.04 7.28 6.61 1j6pA1 PHE 237 HE2 -0.11 -0.00 -0.16 -0.04 7.38 7.07 1j6pA1 PHE 237 HZ -0.10 0.06 -0.03 -0.04 7.32 7.22 1j6pA1 GLY 238 H 0.12 0.11 -0.25 -0.55 8.43 7.87 1j6pA1 GLY 238 HA2 0.14 0.19 0.47 -0.51 4.01 4.29 1j6pA1 GLY 238 HA3 0.09 -0.02 0.29 -0.51 4.01 3.86 1j6pA1 VAL 239 H 0.06 0.19 -0.18 -0.55 8.24 7.75 1j6pA1 VAL 239 HA 0.01 0.15 0.60 -0.75 4.13 4.13 1j6pA1 VAL 239 HB 0.00 -0.00 0.11 -0.04 2.12 2.19 1j6pA1 VAL 239 HG13 0.03 -0.02 -0.02 -0.04 0.97 0.92 1j6pA1 VAL 239 HG23 0.06 0.01 -0.10 -0.04 0.95 0.88 1j6pA1 LEU 240 H -0.01 0.32 -0.52 -0.55 8.37 7.62 1j6pA1 LEU 240 HA -0.19 0.10 0.65 -0.75 4.35 4.15 1j6pA1 LEU 240 HB2 -0.14 0.09 -0.06 -0.04 1.64 1.49 1j6pA1 LEU 240 HB3 -0.48 0.06 -0.01 -0.04 1.64 1.17 1j6pA1 LEU 240 HG -0.15 0.06 -0.17 -0.04 1.64 1.34 1j6pA1 LEU 240 HD13 -0.34 -0.04 -0.21 -0.04 0.93 0.30 1j6pA1 LEU 240 HD23 -0.80 -0.01 -0.16 -0.04 0.89 -0.12 1j6pA1 LYS 241 H -0.01 0.16 -0.30 -0.55 8.42 7.72 1j6pA1 LYS 241 HA -0.02 0.24 0.42 -0.75 4.32 4.20 1j6pA1 LYS 241 HB2 0.03 0.16 0.19 -0.04 1.87 2.21 1j6pA1 LYS 241 HB3 0.02 -0.04 0.19 -0.04 1.79 1.92 1j6pA1 LYS 241 HG2 -0.00 -0.05 -0.38 -0.04 1.46 0.98 1j6pA1 LYS 241 HG3 -0.00 0.19 0.10 -0.04 1.46 1.71 1j6pA1 LYS 241 HD2 0.02 0.18 0.08 -0.04 1.69 1.94 1j6pA1 LYS 241 HD3 0.01 -0.11 0.03 -0.04 1.68 1.57 1j6pA1 LYS 241 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.89 1j6pA1 LYS 241 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 1j6pA1 ASP 242 H -0.01 0.05 -0.14 -0.55 8.40 7.76 1j6pA1 ASP 242 HA -0.01 0.29 0.86 -0.75 4.63 5.01 1j6pA1 ASP 242 HB2 -0.00 -0.05 0.08 -0.04 2.71 2.70 1j6pA1 ASP 242 HB3 0.00 -0.04 0.19 -0.04 2.70 2.82 1j6pA1 ILE 243 H -0.02 0.32 -0.45 -0.55 8.25 7.56 1j6pA1 ILE 243 HA 0.02 0.17 0.76 -0.75 4.18 4.37 1j6pA1 ILE 243 HB 0.04 0.15 0.07 -0.04 1.89 2.11 1j6pA1 ILE 243 HG12 -0.04 -0.04 -0.09 -0.04 1.49 1.28 1j6pA1 ILE 243 HG13 0.07 0.02 -0.20 -0.04 1.21 1.05 1j6pA1 ILE 243 HG23 -0.01 -0.05 -0.07 -0.04 0.93 0.77 1j6pA1 ILE 243 HD13 -0.07 -0.01 -0.13 -0.04 0.88 0.63 1j6pA1 PRO 244 HA -0.01 0.15 0.39 -0.51 4.44 4.47 1j6pA1 PRO 244 HB2 0.20 -0.03 0.11 -0.04 2.28 2.52 1j6pA1 PRO 244 HB3 0.10 0.00 -0.00 -0.04 2.02 2.08 1j6pA1 PRO 244 HG2 0.12 0.14 -0.39 -0.04 2.03 1.87 1j6pA1 PRO 244 HG3 0.08 -0.00 -0.29 -0.04 2.03 1.77 1j6pA1 PRO 244 HD2 0.07 0.18 -0.01 -0.04 3.68 3.87 1j6pA1 PRO 244 HD3 0.05 0.09 0.10 -0.04 3.65 3.85 1j6pA1 PHE 245 H 0.03 0.68 -0.10 -0.55 8.34 8.40 1j6pA1 PHE 245 HA 0.09 0.11 0.80 -0.75 4.62 4.86 1j6pA1 PHE 245 HB2 -0.00 -0.06 -0.12 -0.04 3.15 2.92 1j6pA1 PHE 245 HB3 -0.07 0.24 0.09 -0.04 3.06 3.28 1j6pA1 PHE 245 HD2 -0.01 0.10 -0.17 -0.04 7.28 7.16 1j6pA1 PHE 245 HE2 0.02 -0.08 -0.16 -0.04 7.38 7.12 1j6pA1 PHE 245 HZ 0.08 -0.12 -0.15 -0.04 7.32 7.09 1j6pA1 PHE 246 H -0.09 0.74 0.39 -0.55 8.34 8.83 1j6pA1 PHE 246 HA -0.07 0.38 1.01 -0.75 4.62 5.18 1j6pA1 PHE 246 HB2 -0.15 -0.06 0.10 -0.04 3.15 3.00 1j6pA1 PHE 246 HB3 -0.10 -0.01 -0.14 -0.04 3.06 2.77 1j6pA1 PHE 246 HD2 -0.06 0.02 -0.24 -0.04 7.28 6.96 1j6pA1 PHE 246 HE2 -0.06 -0.05 -0.19 -0.04 7.38 7.05 1j6pA1 PHE 246 HZ -0.05 -0.03 -0.21 -0.04 7.32 6.98 1j6pA1 VAL 247 H -0.04 0.79 0.31 -0.55 8.24 8.75 1j6pA1 VAL 247 HA -0.18 0.12 0.63 -0.75 4.13 3.94 1j6pA1 VAL 247 HB -0.02 -0.00 0.19 -0.04 2.12 2.25 1j6pA1 VAL 247 HG13 0.00 -0.05 -0.33 -0.04 0.97 0.55 1j6pA1 VAL 247 HG23 0.09 0.03 -0.06 -0.04 0.95 0.97 1j6pA1 SER 248 H -0.10 0.63 0.03 -0.55 8.46 8.48 1j6pA1 SER 248 HA 0.01 0.19 0.64 -0.75 4.49 4.57 1j6pA1 SER 248 HB2 -0.05 0.17 -0.25 -0.04 3.95 3.78 1j6pA1 SER 248 HB3 -0.17 -0.18 -0.07 -0.04 3.93 3.47 1j6pA1 HIS 249 H 0.11 0.91 0.17 -0.55 8.41 9.05 1j6pA1 HIS 249 HA -0.01 0.02 0.63 -0.75 4.63 4.52 1j6pA1 HIS 249 HB2 -0.01 0.03 0.06 -0.04 3.26 3.30 1j6pA1 HIS 249 HB3 -0.01 0.17 0.23 -0.04 3.20 3.55 1j6pA1 HIS 249 HD2 -0.01 0.06 -0.02 -0.04 6.97 6.96 1j6pA1 HIS 249 HE1 -0.00 -0.09 0.04 -0.04 7.75 7.66 1j6pA1 ASN 250 H 0.08 0.14 0.14 -0.55 8.53 8.34 1j6pA1 ASN 250 HA -0.07 0.48 0.88 -0.75 4.76 5.30 1j6pA1 ASN 250 HB2 0.22 -0.06 0.16 -0.04 2.88 3.16 1j6pA1 ASN 250 HB3 0.14 -0.07 0.03 -0.04 2.79 2.86 1j6pA1 ASN 250 HD21 -0.09 -0.00 -0.33 -0.04 7.03 6.57 1j6pA1 ASN 250 HD22 -0.12 0.14 -0.42 -0.04 7.74 7.30 1j6pA1 PRO 251 HA -0.10 0.04 0.46 -0.51 4.44 4.32 1j6pA1 PRO 251 HB2 -0.13 0.05 -0.06 -0.04 2.28 2.10 1j6pA1 PRO 251 HB3 -0.29 0.03 0.08 -0.04 2.02 1.80 1j6pA1 PRO 251 HG2 -0.18 -0.04 0.16 -0.04 2.03 1.92 1j6pA1 PRO 251 HG3 -0.28 0.21 0.14 -0.04 2.03 2.06 1j6pA1 PRO 251 HD2 -0.25 0.29 0.22 -0.04 3.68 3.89 1j6pA1 PRO 251 HD3 -1.06 0.11 -0.18 -0.04 3.65 2.49 1j6pA1 ALA 252 H -0.02 0.22 -0.02 -0.55 8.40 8.03 1j6pA1 ALA 252 HA 0.05 0.07 0.47 -0.75 4.34 4.18 1j6pA1 ALA 252 HB3 0.20 0.06 0.11 -0.04 1.41 1.75 1j6pA1 SER 253 H 0.03 0.16 -0.11 -0.55 8.46 7.99 1j6pA1 SER 253 HA -0.04 0.18 0.49 -0.75 4.49 4.37 1j6pA1 SER 253 HB2 0.07 0.18 0.18 -0.04 3.95 4.34 1j6pA1 SER 253 HB3 0.09 0.02 0.10 -0.04 3.93 4.09 1j6pA1 ASN 254 H -0.01 0.48 -0.14 -0.55 8.53 8.31 1j6pA1 ASN 254 HA -0.13 -0.06 0.35 -0.75 4.76 4.16 1j6pA1 ASN 254 HB2 0.01 0.13 0.16 -0.04 2.88 3.13 1j6pA1 ASN 254 HB3 -0.02 0.08 -0.05 -0.04 2.79 2.77 1j6pA1 ASN 254 HD21 0.19 -0.09 0.03 -0.04 7.03 7.11 1j6pA1 ASN 254 HD22 -0.21 -0.07 -0.06 -0.04 7.74 7.36 1j6pA1 LEU 255 H -0.01 0.52 -0.10 -0.55 8.37 8.23 1j6pA1 LEU 255 HA -0.01 -0.03 0.68 -0.75 4.35 4.24 1j6pA1 LEU 255 HB2 0.02 0.11 0.19 -0.04 1.64 1.91 1j6pA1 LEU 255 HB3 0.01 -0.07 0.02 -0.04 1.64 1.56 1j6pA1 LEU 255 HG 0.00 0.21 0.11 -0.04 1.64 1.93 1j6pA1 LEU 255 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 1j6pA1 LEU 255 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1j6pA1 LYS 256 H -0.02 0.74 0.04 -0.55 8.42 8.63 1j6pA1 LYS 256 HA -0.00 -0.00 0.36 -0.75 4.32 3.92 1j6pA1 LYS 256 HB2 0.01 0.15 0.09 -0.04 1.87 2.07 1j6pA1 LYS 256 HB3 -0.05 0.03 0.04 -0.04 1.79 1.77 1j6pA1 LYS 256 HG2 -0.00 -0.03 -0.07 -0.04 1.46 1.32 1j6pA1 LYS 256 HG3 0.02 -0.06 0.07 -0.04 1.46 1.44 1j6pA1 LYS 256 HD2 0.03 0.17 -0.11 -0.04 1.69 1.73 1j6pA1 LYS 256 HD3 0.02 -0.15 -0.42 -0.04 1.68 1.09 1j6pA1 LYS 256 HE2 0.04 -0.04 -0.04 -0.04 2.99 2.91 1j6pA1 LYS 256 HE3 0.03 0.02 -0.15 -0.04 2.99 2.85 1j6pA1 LEU 257 H -0.11 0.52 -0.23 -0.55 8.37 8.01 1j6pA1 LEU 257 HA -0.08 0.20 0.77 -0.75 4.35 4.50 1j6pA1 LEU 257 HB2 -0.26 0.12 0.07 -0.04 1.64 1.53 1j6pA1 LEU 257 HB3 -0.18 -0.19 0.16 -0.04 1.64 1.39 1j6pA1 LEU 257 HG -0.36 0.05 -0.07 -0.04 1.64 1.22 1j6pA1 LEU 257 HD13 -0.74 -0.02 -0.01 -0.04 0.93 0.11 1j6pA1 LEU 257 HD23 -0.48 0.00 -0.04 -0.04 0.89 0.33 1j6pA1 GLY 258 H -0.03 0.52 -0.47 -0.55 8.43 7.91 1j6pA1 GLY 258 HA2 -0.00 0.08 0.33 -0.51 4.01 3.90 1j6pA1 GLY 258 HA3 0.00 -0.05 0.36 -0.51 4.01 3.81 1j6pA1 ASN 259 H -0.06 0.49 0.00 -0.55 8.53 8.42 1j6pA1 ASN 259 HA 0.04 0.01 0.78 -0.75 4.76 4.84 1j6pA1 ASN 259 HB2 -0.11 0.05 0.15 -0.04 2.88 2.92 1j6pA1 ASN 259 HB3 -0.01 0.16 0.14 -0.04 2.79 3.04 1j6pA1 ASN 259 HD21 -0.53 -0.12 -0.09 -0.04 7.03 6.26 1j6pA1 ASN 259 HD22 -0.35 0.05 -0.07 -0.04 7.74 7.33 1j6pA1 GLY 260 H -0.00 0.29 0.01 -0.55 8.43 8.18 1j6pA1 GLY 260 HA2 0.01 -0.00 0.21 -0.51 4.01 3.73 1j6pA1 GLY 260 HA3 0.01 0.19 0.88 -0.51 4.01 4.59 1j6pA1 ILE 261 H -0.02 0.23 0.09 -0.55 8.25 8.00 1j6pA1 ILE 261 HA 0.04 0.12 0.90 -0.75 4.18 4.48 1j6pA1 ILE 261 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 1j6pA1 ILE 261 HG12 0.03 0.06 -0.09 -0.04 1.49 1.45 1j6pA1 ILE 261 HG13 0.01 -0.15 -0.41 -0.04 1.21 0.62 1j6pA1 ILE 261 HG23 0.03 0.06 -0.12 -0.04 0.93 0.86 1j6pA1 ILE 261 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 1j6pA1 ALA 262 H 0.08 0.08 0.07 -0.55 8.40 8.08 1j6pA1 ALA 262 HA -0.06 0.24 0.52 -0.75 4.34 4.28 1j6pA1 ALA 262 HB3 -0.04 0.01 -0.03 -0.04 1.41 1.30 1j6pA1 PRO 263 HA -0.02 0.06 0.51 -0.51 4.44 4.49 1j6pA1 PRO 263 HB2 0.11 -0.10 0.22 -0.04 2.28 2.47 1j6pA1 PRO 263 HB3 0.04 0.04 0.14 -0.04 2.02 2.20 1j6pA1 PRO 263 HG2 0.11 0.03 0.05 -0.04 2.03 2.19 1j6pA1 PRO 263 HG3 0.21 0.04 0.11 -0.04 2.03 2.35 1j6pA1 PRO 263 HD2 -0.01 0.21 0.17 -0.04 3.68 4.00 1j6pA1 PRO 263 HD3 -0.02 0.27 0.30 -0.04 3.65 4.17 1j6pA1 VAL 264 H -0.16 0.49 -0.15 -0.55 8.24 7.87 1j6pA1 VAL 264 HA -0.19 0.13 0.24 -0.75 4.13 3.56 1j6pA1 VAL 264 HB -0.21 -0.04 0.07 -0.04 2.12 1.91 1j6pA1 VAL 264 HG13 -0.13 0.02 -0.16 -0.04 0.97 0.65 1j6pA1 VAL 264 HG23 -0.87 0.02 -0.06 -0.04 0.95 -0.01 1j6pA1 GLN 265 H -0.04 0.05 -0.11 -0.55 8.47 7.83 1j6pA1 GLN 265 HA -0.01 0.07 0.42 -0.75 4.36 4.09 1j6pA1 GLN 265 HB2 0.00 -0.00 0.10 -0.04 2.15 2.21 1j6pA1 GLN 265 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1j6pA1 GLN 265 HG2 0.02 0.01 -0.04 -0.04 2.40 2.35 1j6pA1 GLN 265 HG3 0.03 0.02 -0.20 -0.04 2.39 2.20 1j6pA1 GLN 265 HE21 0.01 -0.01 0.00 -0.04 6.97 6.94 1j6pA1 GLN 265 HE22 0.02 0.02 -0.04 -0.04 7.69 7.64 1j6pA1 ARG 266 H 0.04 0.07 -0.27 -0.55 8.46 7.75 1j6pA1 ARG 266 HA 0.16 0.01 0.26 -0.75 4.34 4.01 1j6pA1 ARG 266 HB2 0.21 0.16 0.13 -0.04 1.90 2.36 1j6pA1 ARG 266 HB3 0.30 -0.03 0.11 -0.04 1.80 2.14 1j6pA1 ARG 266 HG2 0.13 -0.01 0.00 -0.04 1.67 1.74 1j6pA1 ARG 266 HG3 0.08 -0.04 0.01 -0.04 1.67 1.68 1j6pA1 ARG 266 HD2 0.08 0.04 0.05 -0.04 3.22 3.35 1j6pA1 ARG 266 HD3 0.09 -0.03 0.04 -0.04 3.22 3.27 1j6pA1 ILE 268 HA -0.03 -0.02 0.32 -0.75 4.18 3.70 1j6pA1 ILE 268 HB -0.02 0.04 0.14 -0.04 1.89 2.01 1j6pA1 ILE 268 HG12 -0.03 -0.01 0.06 -0.04 1.49 1.46 1j6pA1 ILE 268 HG13 -0.06 0.10 0.10 -0.04 1.21 1.31 1j6pA1 ILE 268 HG23 -0.01 -0.03 -0.10 -0.04 0.93 0.75 1j6pA1 ILE 268 HD13 -0.03 -0.04 -0.06 -0.04 0.88 0.72 1j6pA1 GLU 269 H 0.06 0.60 -0.95 -0.55 8.60 7.76 1j6pA1 GLU 269 HA 0.02 -0.02 0.42 -0.75 4.29 3.95 1j6pA1 GLU 269 HB2 0.14 0.10 0.12 -0.04 2.09 2.41 1j6pA1 GLU 269 HB3 0.00 -0.12 0.04 -0.04 1.99 1.88 1j6pA1 GLU 269 HG2 0.01 -0.08 0.02 -0.04 2.34 2.25 1j6pA1 GLU 269 HG3 0.03 0.20 0.02 -0.04 2.34 2.55 1j6pA1 HIS 270 H 0.23 0.40 0.13 -0.55 8.41 8.63 1j6pA1 HIS 270 HA 0.04 0.05 0.66 -0.75 4.63 4.63 1j6pA1 HIS 270 HB2 0.06 0.09 -0.06 -0.04 3.26 3.30 1j6pA1 HIS 270 HB3 0.10 -0.05 -0.03 -0.04 3.20 3.17 1j6pA1 HIS 270 HD2 0.10 -0.09 -0.05 -0.04 6.97 6.89 1j6pA1 HIS 270 HE1 0.09 -0.08 0.00 -0.04 7.75 7.71 1j6pA1 GLY 271 H 0.04 0.50 -0.58 -0.55 8.43 7.84 1j6pA1 GLY 271 HA2 0.01 0.05 0.20 -0.51 4.01 3.75 1j6pA1 GLY 271 HA3 0.02 0.05 0.39 -0.51 4.01 3.96 1j6pA1 LYS 273 HA -0.07 -0.13 0.17 -0.75 4.32 3.54 1j6pA1 LYS 273 HB2 -0.52 0.20 0.28 -0.04 1.87 1.78 1j6pA1 LYS 273 HB3 -0.28 -0.06 0.01 -0.04 1.79 1.41 1j6pA1 LYS 273 HG2 -0.13 -0.10 0.09 -0.04 1.46 1.28 1j6pA1 LYS 273 HG3 -0.19 0.14 0.45 -0.04 1.46 1.82 1j6pA1 LYS 273 HD2 -0.57 -0.04 -0.03 -0.04 1.69 1.00 1j6pA1 LYS 273 HD3 -0.18 -0.07 0.03 -0.04 1.68 1.42 1j6pA1 LYS 273 HE2 -1.03 0.09 -0.03 -0.04 2.99 1.97 1j6pA1 LYS 273 HE3 -0.48 -0.11 -0.05 -0.04 2.99 2.30 1j6pA1 VAL 274 H -0.01 0.14 0.14 -0.55 8.24 7.96 1j6pA1 VAL 274 HA 0.01 0.15 1.09 -0.75 4.13 4.63 1j6pA1 VAL 274 HB -0.02 -0.04 0.06 -0.04 2.12 2.07 1j6pA1 VAL 274 HG13 -0.02 -0.02 -0.07 -0.04 0.97 0.81 1j6pA1 VAL 274 HG23 -0.07 0.02 -0.12 -0.04 0.95 0.74 1j6pA1 THR 275 H 0.05 0.62 0.30 -0.55 8.28 8.69 1j6pA1 THR 275 HA 0.05 0.21 0.83 -0.75 4.39 4.73 1j6pA1 THR 275 HB 0.05 -0.03 0.07 -0.04 4.32 4.36 1j6pA1 THR 275 HG23 0.12 -0.01 -0.44 -0.04 1.22 0.84 1j6pA1 LEU 276 H 0.05 0.28 0.24 -0.55 8.37 8.39 1j6pA1 LEU 276 HA 0.05 0.24 1.19 -0.75 4.35 5.08 1j6pA1 LEU 276 HB2 0.02 0.06 0.18 -0.04 1.64 1.85 1j6pA1 LEU 276 HB3 -0.00 -0.02 0.05 -0.04 1.64 1.63 1j6pA1 LEU 276 HG 0.06 -0.05 -0.27 -0.04 1.64 1.34 1j6pA1 LEU 276 HD13 0.00 0.04 0.00 -0.04 0.93 0.93 1j6pA1 LEU 276 HD23 0.03 -0.01 0.06 -0.04 0.89 0.93 1j6pA1 GLY 277 H 0.00 0.78 0.29 -0.55 8.43 8.96 1j6pA1 GLY 277 HA2 0.05 0.04 0.89 -0.51 4.01 4.47 1j6pA1 GLY 277 HA3 0.07 -0.01 0.18 -0.51 4.01 3.74 1j6pA1 THR 278 H 0.03 0.27 0.22 -0.55 8.28 8.25 1j6pA1 THR 278 HA 0.04 0.11 0.91 -0.75 4.39 4.70 1j6pA1 THR 278 HB 0.02 0.09 0.06 -0.04 4.32 4.44 1j6pA1 THR 278 HG23 0.01 -0.03 -0.22 -0.04 1.22 0.95 1j6pA1 ASP 279 H 0.06 0.49 0.18 -0.55 8.40 8.59 1j6pA1 ASP 279 HA 0.15 -0.02 0.10 -0.75 4.63 4.10 1j6pA1 ASP 279 HB2 0.24 -0.05 -0.19 -0.04 2.71 2.67 1j6pA1 ASP 279 HB3 0.16 0.20 0.26 -0.04 2.70 3.28 1j6pA1 GLY 280 H 0.33 0.06 0.04 -0.55 8.43 8.32 1j6pA1 GLY 280 HA2 0.05 0.19 0.60 -0.51 4.01 4.34 1j6pA1 GLY 280 HA3 0.25 0.01 0.26 -0.51 4.01 4.02 1j6pA1 ALA 281 H 0.03 0.33 0.08 -0.55 8.40 8.28 1j6pA1 ALA 281 HA 0.04 0.07 0.11 -0.75 4.34 3.80 1j6pA1 ALA 281 HB3 -0.01 0.07 0.10 -0.04 1.41 1.53 1j6pA1 ALA 282 H 0.22 0.05 -0.57 -0.55 8.40 7.56 1j6pA1 ALA 282 HA 0.18 0.09 0.64 -0.75 4.34 4.50 1j6pA1 ALA 282 HB3 0.21 0.00 -0.08 -0.04 1.41 1.51 1j6pA1 SER 283 H 0.24 0.43 -0.34 -0.55 8.46 8.24 1j6pA1 SER 283 HA 0.12 0.22 0.60 -0.75 4.49 4.68 1j6pA1 SER 283 HB2 -0.36 0.02 0.12 -0.04 3.95 3.69 1j6pA1 SER 283 HB3 -0.52 0.01 -0.15 -0.04 3.93 3.23 1j6pA1 ASN 284 H 0.07 0.20 -0.30 -0.55 8.53 7.96 1j6pA1 ASN 284 HA 0.04 0.12 0.52 -0.75 4.76 4.68 1j6pA1 ASN 284 HB2 0.06 0.28 -0.12 -0.04 2.88 3.06 1j6pA1 ASN 284 HB3 0.03 -0.13 -0.03 -0.04 2.79 2.62 1j6pA1 ASN 284 HD21 0.11 -0.14 0.07 -0.04 7.03 7.04 1j6pA1 ASN 284 HD22 0.07 0.59 0.21 -0.04 7.74 8.57 1j6pA1 ASN 285 H 0.03 0.24 0.08 -0.55 8.53 8.34 1j6pA1 ASN 285 HA 0.03 0.22 0.29 -0.75 4.76 4.55 1j6pA1 ASN 285 HB2 -0.02 0.04 0.16 -0.04 2.88 3.02 1j6pA1 ASN 285 HB3 -0.00 0.04 0.19 -0.04 2.79 2.98 1j6pA1 ASN 285 HD21 0.07 -0.00 0.00 -0.04 7.03 7.06 1j6pA1 ASN 285 HD22 0.02 0.05 0.06 -0.04 7.74 7.83 1j6pA1 SER 286 H -0.08 0.11 -0.17 -0.55 8.46 7.77 1j6pA1 SER 286 HA -0.06 0.25 0.76 -0.75 4.49 4.68 1j6pA1 SER 286 HB2 -0.16 0.03 0.01 -0.04 3.95 3.80 1j6pA1 SER 286 HB3 -0.21 0.02 -0.05 -0.04 3.93 3.66 1j6pA1 LEU 287 H -0.01 0.26 -0.02 -0.55 8.37 8.05 1j6pA1 LEU 287 HA -0.02 0.14 0.71 -0.75 4.35 4.43 1j6pA1 LEU 287 HB2 -0.04 0.08 0.19 -0.04 1.64 1.83 1j6pA1 LEU 287 HB3 -0.08 0.03 0.08 -0.04 1.64 1.63 1j6pA1 LEU 287 HG -0.06 -0.07 -0.22 -0.04 1.64 1.25 1j6pA1 LEU 287 HD13 -0.18 0.04 0.03 -0.04 0.93 0.78 1j6pA1 LEU 287 HD23 -0.06 -0.00 -0.16 -0.04 0.89 0.62 1j6pA1 ASN 288 H -0.03 0.21 -0.32 -0.55 8.53 7.84 1j6pA1 ASN 288 HA -0.07 0.24 0.83 -0.75 4.76 5.01 1j6pA1 ASN 288 HB2 -0.72 0.08 -0.11 -0.04 2.88 2.09 1j6pA1 ASN 288 HB3 -0.22 -0.05 0.09 -0.04 2.79 2.57 1j6pA1 ASN 288 HD21 -0.26 0.17 0.07 -0.04 7.03 6.97 1j6pA1 ASN 288 HD22 -0.45 -0.02 0.00 -0.04 7.74 7.24 1j6pA1 LEU 289 H 0.05 0.31 0.03 -0.55 8.37 8.22 1j6pA1 LEU 289 HA 0.01 0.02 0.40 -0.75 4.35 4.03 1j6pA1 LEU 289 HB2 -0.04 0.05 -0.01 -0.04 1.64 1.61 1j6pA1 LEU 289 HB3 -0.12 0.12 -0.13 -0.04 1.64 1.46 1j6pA1 LEU 289 HG -0.00 -0.03 -0.15 -0.04 1.64 1.42 1j6pA1 LEU 289 HD13 -0.02 0.08 -0.11 -0.04 0.93 0.84 1j6pA1 LEU 289 HD23 0.01 -0.01 -0.23 -0.04 0.89 0.61 1j6pA1 PHE 290 H 0.19 0.09 -0.12 -0.55 8.34 7.95 1j6pA1 PHE 290 HA 0.07 0.18 0.58 -0.75 4.62 4.69 1j6pA1 PHE 290 HB2 0.01 -0.09 0.11 -0.04 3.15 3.13 1j6pA1 PHE 290 HB3 0.07 0.12 -0.08 -0.04 3.06 3.13 1j6pA1 PHE 290 HD2 0.22 0.13 0.07 -0.04 7.28 7.66 1j6pA1 PHE 290 HE2 0.17 0.01 -0.12 -0.04 7.38 7.40 1j6pA1 PHE 290 HZ 0.11 -0.02 -0.11 -0.04 7.32 7.25 1j6pA1 PHE 291 H 0.20 -0.01 -0.22 -0.55 8.34 7.75 1j6pA1 PHE 291 HA 0.00 0.11 0.42 -0.75 4.62 4.41 1j6pA1 PHE 291 HB2 -0.10 0.01 0.08 -0.04 3.15 3.10 1j6pA1 PHE 291 HB3 -0.08 0.12 0.12 -0.04 3.06 3.18 1j6pA1 PHE 291 HD2 -0.04 0.05 -0.09 -0.04 7.28 7.16 1j6pA1 PHE 291 HE2 -0.02 -0.03 -0.03 -0.04 7.38 7.26 1j6pA1 PHE 291 HZ -0.01 -0.02 -0.02 -0.04 7.32 7.23 1j6pA1 GLU 292 H 0.12 0.35 -0.16 -0.55 8.60 8.36 1j6pA1 GLU 292 HA -0.13 -0.10 0.23 -0.75 4.29 3.54 1j6pA1 GLU 292 HB2 -0.01 0.18 0.11 -0.04 2.09 2.33 1j6pA1 GLU 292 HB3 -0.06 -0.04 0.16 -0.04 1.99 2.01 1j6pA1 GLU 292 HG2 0.08 0.10 -0.05 -0.04 2.34 2.43 1j6pA1 GLU 292 HG3 0.02 0.12 -0.12 -0.04 2.34 2.31 1j6pA1 ARG 294 HA -0.07 -0.07 0.38 -0.75 4.34 3.82 1j6pA1 ARG 294 HB2 0.01 0.21 0.20 -0.04 1.90 2.29 1j6pA1 ARG 294 HB3 -0.10 -0.04 0.15 -0.04 1.80 1.77 1j6pA1 ARG 294 HG2 -0.02 -0.15 -0.22 -0.04 1.67 1.24 1j6pA1 ARG 294 HG3 0.04 -0.02 0.10 -0.04 1.67 1.75 1j6pA1 ARG 294 HD2 0.07 0.11 -0.10 -0.04 3.22 3.26 1j6pA1 ARG 294 HD3 0.03 -0.07 -0.08 -0.04 3.22 3.06 1j6pA1 LEU 295 H -0.32 0.79 -0.45 -0.55 8.37 7.85 1j6pA1 LEU 295 HA -0.17 -0.04 0.42 -0.75 4.35 3.80 1j6pA1 LEU 295 HB2 -0.75 0.04 0.07 -0.04 1.64 0.96 1j6pA1 LEU 295 HB3 -0.37 0.09 0.13 -0.04 1.64 1.44 1j6pA1 LEU 295 HG -0.12 -0.05 -0.24 -0.04 1.64 1.18 1j6pA1 LEU 295 HD13 -0.11 -0.01 0.01 -0.04 0.93 0.77 1j6pA1 LEU 295 HD23 -0.13 -0.03 -0.11 -0.04 0.89 0.57 1j6pA1 ALA 296 H -0.10 0.78 0.30 -0.55 8.40 8.84 1j6pA1 ALA 296 HA 0.11 -0.08 0.47 -0.75 4.34 4.08 1j6pA1 ALA 296 HB3 0.10 0.01 0.05 -0.04 1.41 1.53 1j6pA1 SER 297 H 0.01 0.25 -0.23 -0.55 8.46 7.95 1j6pA1 SER 297 HA 0.06 -0.01 0.41 -0.75 4.49 4.19 1j6pA1 SER 297 HB2 0.02 -0.00 0.09 -0.04 3.95 4.02 1j6pA1 SER 297 HB3 0.09 0.17 0.14 -0.04 3.93 4.28 1j6pA1 LEU 298 H 0.04 0.64 -0.07 -0.55 8.37 8.43 1j6pA1 LEU 298 HA 0.05 -0.00 0.35 -0.75 4.35 4.00 1j6pA1 LEU 298 HB2 -0.00 0.10 0.17 -0.04 1.64 1.86 1j6pA1 LEU 298 HB3 0.02 -0.10 0.00 -0.04 1.64 1.51 1j6pA1 LEU 298 HG 0.10 0.19 0.06 -0.04 1.64 1.94 1j6pA1 LEU 298 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.83 1j6pA1 LEU 298 HD23 0.04 -0.02 0.00 -0.04 0.89 0.87 1j6pA1 LEU 299 H 0.02 0.62 -0.13 -0.55 8.37 8.33 1j6pA1 LEU 299 HA 0.02 -0.01 0.37 -0.75 4.35 3.97 1j6pA1 LEU 299 HB2 0.06 0.11 0.14 -0.04 1.64 1.90 1j6pA1 LEU 299 HB3 0.04 -0.09 0.02 -0.04 1.64 1.57 1j6pA1 LEU 299 HG -0.01 0.26 0.09 -0.04 1.64 1.94 1j6pA1 LEU 299 HD13 0.02 -0.03 -0.04 -0.04 0.93 0.84 1j6pA1 LEU 299 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.82 1j6pA1 GLN 300 H 0.04 0.56 -0.14 -0.55 8.47 8.38 1j6pA1 GLN 300 HA 0.01 0.01 0.65 -0.75 4.36 4.28 1j6pA1 GLN 300 HB2 0.03 0.22 0.02 -0.04 2.15 2.38 1j6pA1 GLN 300 HB3 0.01 -0.16 0.03 -0.04 2.02 1.86 1j6pA1 GLN 300 HG2 0.02 0.28 0.08 -0.04 2.40 2.75 1j6pA1 GLN 300 HG3 -0.02 -0.05 -0.01 -0.04 2.39 2.27 1j6pA1 GLN 300 HE21 -0.03 0.25 0.09 -0.04 6.97 7.24 1j6pA1 GLN 300 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 1j6pA1 LYS 301 H 0.03 0.60 -0.19 -0.55 8.42 8.31 1j6pA1 LYS 301 HA 0.02 0.18 0.21 -0.75 4.32 3.98 1j6pA1 LYS 301 HB2 0.02 0.10 0.10 -0.04 1.87 2.05 1j6pA1 LYS 301 HB3 0.00 -0.14 -0.02 -0.04 1.79 1.60 1j6pA1 LYS 301 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.39 1j6pA1 LYS 301 HG3 0.05 0.19 -0.05 -0.04 1.46 1.61 1j6pA1 LYS 301 HD2 0.04 -0.06 -0.15 -0.04 1.69 1.48 1j6pA1 LYS 301 HD3 -0.03 -0.11 0.00 -0.04 1.68 1.50 1j6pA1 LYS 301 HE2 0.15 0.13 -0.04 -0.04 2.99 3.18 1j6pA1 LYS 301 HE3 0.01 -0.15 -0.03 -0.04 2.99 2.78 1j6pA1 ALA 302 H 0.02 0.35 -0.53 -0.55 8.40 7.69 1j6pA1 ALA 302 HA 0.01 -0.02 0.25 -0.75 4.34 3.83 1j6pA1 ALA 302 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1j6pA1 GLN 303 H 0.01 0.36 -0.44 -0.55 8.47 7.85 1j6pA1 GLN 303 HA 0.01 0.04 0.62 -0.75 4.36 4.28 1j6pA1 GLN 303 HB2 0.01 0.12 0.11 -0.04 2.15 2.35 1j6pA1 GLN 303 HB3 0.01 -0.10 0.05 -0.04 2.02 1.94 1j6pA1 GLN 303 HG2 0.01 0.12 0.07 -0.04 2.40 2.56 1j6pA1 GLN 303 HG3 0.01 -0.07 0.04 -0.04 2.39 2.34 1j6pA1 GLN 303 HE21 0.01 -0.05 -0.06 -0.04 6.97 6.82 1j6pA1 GLN 303 HE22 0.01 0.08 -0.07 -0.04 7.69 7.67 1j6pA1 ASN 304 H 0.01 0.34 -0.13 -0.55 8.53 8.21 1j6pA1 ASN 304 HA 0.01 0.12 0.56 -0.75 4.76 4.69 1j6pA1 ASN 304 HB2 0.01 0.11 -0.17 -0.04 2.88 2.78 1j6pA1 ASN 304 HB3 0.01 -0.06 0.05 -0.04 2.79 2.75 1j6pA1 ASN 304 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1j6pA1 ASN 304 HD22 0.01 0.03 -0.01 -0.04 7.74 7.73 1j6pA1 PRO 305 HA 0.00 0.13 0.43 -0.51 4.44 4.49 1j6pA1 PRO 305 HB2 -0.00 -0.04 0.01 -0.04 2.28 2.21 1j6pA1 PRO 305 HB3 -0.01 0.03 0.11 -0.04 2.02 2.12 1j6pA1 PRO 305 HG2 -0.00 -0.03 0.06 -0.04 2.03 2.02 1j6pA1 PRO 305 HG3 -0.00 0.13 0.05 -0.04 2.03 2.17 1j6pA1 PRO 305 HD2 0.00 0.02 0.16 -0.04 3.68 3.82 1j6pA1 PRO 305 HD3 0.00 0.23 0.09 -0.04 3.65 3.94 1j6pA1 ARG 306 H 0.01 0.01 -0.51 -0.55 8.46 7.41 1j6pA1 ARG 306 HA 0.01 0.13 0.59 -0.75 4.34 4.32 1j6pA1 ARG 306 HB2 0.01 -0.02 -0.02 -0.04 1.90 1.83 1j6pA1 ARG 306 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 1j6pA1 ARG 306 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 1j6pA1 ARG 306 HG3 0.01 -0.03 -0.08 -0.04 1.67 1.52 1j6pA1 ARG 306 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1j6pA1 ARG 306 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1j6pA1 ASN 307 H 0.02 0.58 -0.15 -0.55 8.53 8.43 1j6pA1 ASN 307 HA 0.02 -0.04 0.36 -0.75 4.76 4.35 1j6pA1 ASN 307 HB2 0.02 0.14 -0.25 -0.04 2.88 2.75 1j6pA1 ASN 307 HB3 0.02 -0.09 -0.05 -0.04 2.79 2.63 1j6pA1 ASN 307 HD21 0.01 -0.09 -0.02 -0.04 7.03 6.89 1j6pA1 ASN 307 HD22 0.01 0.31 0.07 -0.04 7.74 8.09 1j6pA1 LEU 308 H 0.02 0.06 0.10 -0.55 8.37 8.01 1j6pA1 LEU 308 HA 0.02 -0.03 0.34 -0.75 4.35 3.92 1j6pA1 LEU 308 HB2 0.03 -0.09 -0.24 -0.04 1.64 1.30 1j6pA1 LEU 308 HB3 0.05 0.05 0.14 -0.04 1.64 1.84 1j6pA1 LEU 308 HG 0.02 0.05 -0.11 -0.04 1.64 1.57 1j6pA1 LEU 308 HD13 -0.00 -0.01 -0.07 -0.04 0.93 0.80 1j6pA1 LEU 308 HD23 0.03 -0.02 -0.26 -0.04 0.89 0.60 1j6pA1 ASP 309 H 0.04 -0.01 -0.00 -0.55 8.40 7.88 1j6pA1 ASP 309 HA 0.08 0.25 0.36 -0.75 4.63 4.57 1j6pA1 ASP 309 HB2 0.05 -0.11 0.15 -0.04 2.71 2.77 1j6pA1 ASP 309 HB3 0.04 0.17 0.07 -0.04 2.70 2.94 1j6pA1 VAL 310 H 0.08 0.14 0.16 -0.55 8.24 8.07 1j6pA1 VAL 310 HA 0.05 0.18 0.39 -0.75 4.13 3.99 1j6pA1 VAL 310 HB 0.06 -0.08 0.15 -0.04 2.12 2.22 1j6pA1 VAL 310 HG13 0.04 0.01 -0.23 -0.04 0.97 0.75 1j6pA1 VAL 310 HG23 0.12 0.02 0.09 -0.04 0.95 1.14 1j6pA1 ASN 311 H 0.07 0.05 -0.09 -0.55 8.53 8.01 1j6pA1 ASN 311 HA 0.13 0.19 0.40 -0.75 4.76 4.72 1j6pA1 ASN 311 HB2 0.10 -0.10 0.06 -0.04 2.88 2.89 1j6pA1 ASN 311 HB3 0.22 0.01 -0.06 -0.04 2.79 2.92 1j6pA1 ASN 311 HD21 0.04 0.02 0.03 -0.04 7.03 7.08 1j6pA1 ASN 311 HD22 0.08 -0.05 0.04 -0.04 7.74 7.77 1j6pA1 THR 312 H 0.04 0.04 -0.33 -0.55 8.28 7.48 1j6pA1 THR 312 HA -0.06 0.05 0.41 -0.75 4.39 4.03 1j6pA1 THR 312 HB 0.01 0.10 -0.01 -0.04 4.32 4.38 1j6pA1 THR 312 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 1j6pA1 CYS 313 H 0.02 0.43 -0.23 -0.55 8.50 8.17 1j6pA1 CYS 313 HA 0.01 0.04 0.41 -0.75 4.58 4.28 1j6pA1 CYS 313 HB2 0.01 0.04 0.11 -0.04 2.97 3.08 1j6pA1 CYS 313 HB3 -0.01 0.05 -0.04 -0.04 2.97 2.93 1j6pA1 LEU 314 H 0.05 0.45 -0.08 -0.55 8.37 8.24 1j6pA1 LEU 314 HA 0.04 0.10 0.41 -0.75 4.35 4.15 1j6pA1 LEU 314 HB2 0.14 0.03 0.15 -0.04 1.64 1.92 1j6pA1 LEU 314 HB3 0.14 -0.08 -0.00 -0.04 1.64 1.65 1j6pA1 LEU 314 HG 0.06 0.07 0.02 -0.04 1.64 1.76 1j6pA1 LEU 314 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.88 1j6pA1 LEU 314 HD23 0.10 0.01 -0.08 -0.04 0.89 0.87 1j6pA1 LYS 315 H -0.04 0.43 -0.30 -0.55 8.42 7.96 1j6pA1 LYS 315 HA -0.14 -0.11 0.40 -0.75 4.32 3.72 1j6pA1 LYS 315 HB2 -1.07 -0.03 0.12 -0.04 1.87 0.85 1j6pA1 LYS 315 HB3 -0.32 0.23 0.20 -0.04 1.79 1.86 1j6pA1 LYS 315 HG2 -0.25 0.04 0.13 -0.04 1.46 1.34 1j6pA1 LYS 315 HG3 -0.93 -0.11 0.13 -0.04 1.46 0.51 1j6pA1 LYS 315 HD2 -1.26 -0.07 0.01 -0.04 1.69 0.32 1j6pA1 LYS 315 HD3 -0.35 0.04 0.04 -0.04 1.68 1.37 1j6pA1 LYS 315 HE2 -0.26 -0.04 0.02 -0.04 2.99 2.67 1j6pA1 LYS 315 HE3 -0.12 -0.04 0.00 -0.04 2.99 2.79 1j6pA1 VAL 317 HA 0.04 -0.11 0.39 -0.75 4.13 3.70 1j6pA1 VAL 317 HB -0.10 -0.13 0.02 -0.04 2.12 1.87 1j6pA1 VAL 317 HG13 -0.08 0.02 0.05 -0.04 0.97 0.92 1j6pA1 VAL 317 HG23 -0.08 0.03 -0.09 -0.04 0.95 0.77 1j6pA1 THR 318 H 0.11 0.35 -1.08 -0.55 8.28 7.11 1j6pA1 THR 318 HA 0.31 0.23 0.99 -0.75 4.39 5.16 1j6pA1 THR 318 HB 0.24 -0.06 0.14 -0.04 4.32 4.60 1j6pA1 THR 318 HG23 0.12 0.04 -0.20 -0.04 1.22 1.13 1j6pA1 TYR 319 H 0.32 0.14 0.29 -0.55 8.29 8.49 1j6pA1 TYR 319 HA 0.12 0.12 0.50 -0.75 4.56 4.55 1j6pA1 TYR 319 HB2 0.25 0.04 0.24 -0.04 3.06 3.55 1j6pA1 TYR 319 HB3 0.05 -0.01 0.27 -0.04 2.98 3.25 1j6pA1 TYR 319 HD2 0.17 0.02 -0.02 -0.04 7.15 7.28 1j6pA1 TYR 319 HE2 0.35 -0.00 -0.04 -0.04 6.85 7.12 1j6pA1 ASP 320 H 0.11 0.67 0.11 -0.55 8.40 8.74 1j6pA1 ASP 320 HA -0.09 0.02 0.40 -0.75 4.63 4.20 1j6pA1 ASP 320 HB2 0.04 0.06 -0.01 -0.04 2.71 2.76 1j6pA1 ASP 320 HB3 0.08 0.02 -0.09 -0.04 2.70 2.67 1j6pA1 GLY 321 H 0.05 0.21 -0.24 -0.55 8.43 7.90 1j6pA1 GLY 321 HA2 0.00 -0.02 0.41 -0.51 4.01 3.89 1j6pA1 GLY 321 HA3 0.12 0.16 0.26 -0.51 4.01 4.04 1j6pA1 ALA 322 H -0.20 0.48 -0.15 -0.55 8.40 7.98 1j6pA1 ALA 322 HA -0.68 -0.02 0.34 -0.75 4.34 3.22 1j6pA1 ALA 322 HB3 -0.68 -0.00 -0.04 -0.04 1.41 0.65 1j6pA1 GLN 323 H -0.32 0.51 -0.13 -0.55 8.47 7.97 1j6pA1 GLN 323 HA -0.26 0.01 0.42 -0.75 4.36 3.78 1j6pA1 GLN 323 HB2 -0.19 0.09 0.14 -0.04 2.15 2.14 1j6pA1 GLN 323 HB3 -0.06 -0.06 -0.07 -0.04 2.02 1.78 1j6pA1 GLN 323 HG2 -0.83 0.11 0.07 -0.04 2.40 1.71 1j6pA1 GLN 323 HG3 -0.77 -0.13 -0.03 -0.04 2.39 1.42 1j6pA1 GLN 323 HE21 -0.04 -0.09 -0.05 -0.04 6.97 6.75 1j6pA1 GLN 323 HE22 -0.16 0.08 -0.01 -0.04 7.69 7.56 1j6pA1 ALA 324 H -0.34 0.43 -0.27 -0.55 8.40 7.68 1j6pA1 ALA 324 HA -1.72 -0.02 0.12 -0.75 4.34 1.97 1j6pA1 ALA 324 HB3 -0.40 -0.01 -0.00 -0.04 1.41 0.96 1j6pA1 GLY 326 HA2 -0.30 -0.03 0.16 -0.51 4.01 3.32 1j6pA1 GLY 326 HA3 -0.50 -0.13 0.31 -0.51 4.01 3.18 1j6pA1 PHE 327 H -0.18 0.73 0.22 -0.55 8.34 8.56 1j6pA1 PHE 327 HA 0.00 0.15 0.98 -0.75 4.62 5.00 1j6pA1 PHE 327 HB2 -0.24 -0.00 0.03 -0.04 3.15 2.90 1j6pA1 PHE 327 HB3 -0.04 -0.11 -0.05 -0.04 3.06 2.81 1j6pA1 PHE 327 HD2 0.02 -0.02 -0.07 -0.04 7.28 7.18 1j6pA1 PHE 327 HE2 -0.16 -0.02 -0.28 -0.04 7.38 6.88 1j6pA1 PHE 327 HZ -0.11 0.06 -0.24 -0.04 7.32 7.00 1j6pA1 LYS 328 H 0.07 0.17 0.10 -0.55 8.42 8.22 1j6pA1 LYS 328 HA -0.30 0.17 0.60 -0.75 4.32 4.04 1j6pA1 LYS 328 HB2 -0.26 0.05 0.13 -0.04 1.87 1.75 1j6pA1 LYS 328 HB3 -0.20 -0.04 0.32 -0.04 1.79 1.82 1j6pA1 LYS 328 HG2 -1.43 -0.08 0.07 -0.04 1.46 -0.03 1j6pA1 LYS 328 HG3 -1.14 0.02 0.03 -0.04 1.46 0.33 1j6pA1 LYS 328 HD2 -0.39 -0.01 0.05 -0.04 1.69 1.30 1j6pA1 LYS 328 HD3 -0.44 0.16 0.13 -0.04 1.68 1.49 1j6pA1 LYS 328 HE2 -1.38 -0.04 -0.17 -0.04 2.99 1.36 1j6pA1 LYS 328 HE3 -0.83 -0.03 -0.04 -0.04 2.99 2.05 1j6pA1 SER 329 H 0.09 0.62 -0.09 -0.55 8.46 8.53 1j6pA1 SER 329 HA 0.44 0.11 0.88 -0.75 4.49 5.17 1j6pA1 SER 329 HB2 -0.25 0.10 -0.12 -0.04 3.95 3.63 1j6pA1 SER 329 HB3 0.32 -0.05 0.09 -0.04 3.93 4.25 1j6pA1 GLY 330 H 0.31 0.18 0.14 -0.55 8.43 8.51 1j6pA1 GLY 330 HA2 0.28 0.08 0.25 -0.51 4.01 4.11 1j6pA1 GLY 330 HA3 0.36 0.22 0.89 -0.51 4.01 4.97 1j6pA1 LYS 331 H 0.12 0.19 -0.03 -0.55 8.42 8.15 1j6pA1 LYS 331 HA -0.19 0.30 0.90 -0.75 4.32 4.57 1j6pA1 LYS 331 HB2 -1.87 -0.01 -0.06 -0.04 1.87 -0.11 1j6pA1 LYS 331 HB3 -0.75 -0.02 -0.10 -0.04 1.79 0.88 1j6pA1 LYS 331 HG2 -0.33 0.00 0.01 -0.04 1.46 1.10 1j6pA1 LYS 331 HG3 -0.30 0.00 -0.47 -0.04 1.46 0.65 1j6pA1 LYS 331 HD2 -0.99 0.03 -0.11 -0.04 1.69 0.58 1j6pA1 LYS 331 HD3 -0.56 -0.06 -0.09 -0.04 1.68 0.94 1j6pA1 LYS 331 HE2 -0.38 -0.07 -0.02 -0.04 2.99 2.48 1j6pA1 LYS 331 HE3 -0.67 0.07 -0.06 -0.04 2.99 2.29 1j6pA1 ILE 332 H -0.15 0.82 0.29 -0.55 8.25 8.66 1j6pA1 ILE 332 HA -0.03 0.12 0.68 -0.75 4.18 4.20 1j6pA1 ILE 332 HB -0.05 -0.10 0.20 -0.04 1.89 1.90 1j6pA1 ILE 332 HG12 0.00 0.01 -0.10 -0.04 1.49 1.35 1j6pA1 ILE 332 HG13 -0.03 0.17 0.02 -0.04 1.21 1.32 1j6pA1 ILE 332 HG23 -0.01 -0.03 -0.15 -0.04 0.93 0.71 1j6pA1 ILE 332 HD13 -0.04 -0.03 -0.45 -0.04 0.88 0.33 1j6pA1 GLU 333 H -0.09 0.47 0.07 -0.55 8.60 8.50 1j6pA1 GLU 333 HA -0.07 0.03 0.69 -0.75 4.29 4.18 1j6pA1 GLU 333 HB2 -0.55 -0.03 -0.45 -0.04 2.09 1.01 1j6pA1 GLU 333 HB3 -0.99 0.08 -0.15 -0.04 1.99 0.89 1j6pA1 GLU 333 HG2 0.04 0.11 -0.05 -0.04 2.34 2.40 1j6pA1 GLU 333 HG3 -0.11 -0.06 0.03 -0.04 2.34 2.16 1j6pA1 GLU 334 H 0.06 0.06 0.07 -0.55 8.60 8.24 1j6pA1 GLU 334 HA 0.11 0.12 0.21 -0.75 4.29 3.97 1j6pA1 GLU 334 HB2 0.10 -0.06 0.13 -0.04 2.09 2.21 1j6pA1 GLU 334 HB3 0.09 0.10 0.03 -0.04 1.99 2.16 1j6pA1 GLU 334 HG2 0.05 0.17 -0.04 -0.04 2.34 2.48 1j6pA1 GLU 334 HG3 0.05 -0.13 0.08 -0.04 2.34 2.30 1j6pA1 GLY 335 H 0.13 0.91 0.40 -0.55 8.43 9.32 1j6pA1 GLY 335 HA2 0.07 -0.03 0.41 -0.51 4.01 3.96 1j6pA1 GLY 335 HA3 0.11 0.05 0.63 -0.51 4.01 4.29 1j6pA1 TRP 336 H 0.48 0.41 -0.16 -0.55 7.97 8.16 1j6pA1 TRP 336 HA 0.04 0.14 0.71 -0.75 4.62 4.76 1j6pA1 TRP 336 HB2 0.04 0.01 0.21 -0.04 3.23 3.44 1j6pA1 TRP 336 HB3 0.05 0.06 0.21 -0.04 3.23 3.52 1j6pA1 TRP 336 HD1 0.03 0.18 -0.42 -0.04 7.22 6.98 1j6pA1 TRP 336 HE1 0.04 -0.05 -0.11 -0.04 10.20 10.04 1j6pA1 TRP 336 HE3 0.10 -0.04 -0.37 -0.04 7.59 7.24 1j6pA1 TRP 336 HZ2 0.09 -0.05 -0.08 -0.04 7.44 7.36 1j6pA1 TRP 336 HZ3 0.27 0.28 -0.18 -0.04 7.13 7.45 1j6pA1 TRP 336 HH2 0.37 0.00 -0.08 -0.04 7.19 7.45 1j6pA1 ASN 337 H 0.18 0.74 0.43 -0.55 8.53 9.33 1j6pA1 ASN 337 HA 0.05 0.14 0.60 -0.75 4.76 4.80 1j6pA1 ASN 337 HB2 0.13 -0.07 0.08 -0.04 2.88 2.98 1j6pA1 ASN 337 HB3 0.04 -0.03 0.04 -0.04 2.79 2.80 1j6pA1 ASN 337 HD21 0.09 -0.05 0.04 -0.04 7.03 7.07 1j6pA1 ASN 337 HD22 0.06 -0.04 -0.19 -0.04 7.74 7.53 1j6pA1 ALA 338 H 0.00 0.71 0.20 -0.55 8.40 8.77 1j6pA1 ALA 338 HA 0.01 0.10 0.44 -0.75 4.34 4.14 1j6pA1 ALA 338 HB3 -0.08 -0.02 -0.19 -0.04 1.41 1.08 1j6pA1 ASP 339 H 0.09 0.52 -0.21 -0.55 8.40 8.25 1j6pA1 ASP 339 HA 0.00 0.21 0.78 -0.75 4.63 4.87 1j6pA1 ASP 339 HB2 0.23 -0.07 0.16 -0.04 2.71 2.99 1j6pA1 ASP 339 HB3 0.13 0.07 0.05 -0.04 2.70 2.91 1j6pA1 LEU 340 H -0.01 0.36 0.11 -0.55 8.37 8.29 1j6pA1 LEU 340 HA 0.08 0.13 0.94 -0.75 4.35 4.74 1j6pA1 LEU 340 HB2 0.00 0.02 -0.22 -0.04 1.64 1.40 1j6pA1 LEU 340 HB3 0.06 -0.02 -0.06 -0.04 1.64 1.57 1j6pA1 LEU 340 HG -0.03 -0.09 -0.57 -0.04 1.64 0.91 1j6pA1 LEU 340 HD13 -0.05 -0.01 -0.21 -0.04 0.93 0.63 1j6pA1 LEU 340 HD23 0.03 0.05 -0.18 -0.04 0.89 0.75 1j6pA1 VAL 341 H 0.11 0.21 0.12 -0.55 8.24 8.13 1j6pA1 VAL 341 HA 0.22 0.30 1.06 -0.75 4.13 4.96 1j6pA1 VAL 341 HB 0.16 0.07 -0.05 -0.04 2.12 2.26 1j6pA1 VAL 341 HG13 0.21 -0.01 -0.23 -0.04 0.97 0.90 1j6pA1 VAL 341 HG23 0.16 -0.00 -0.09 -0.04 0.95 0.98 1j6pA1 VAL 342 H 0.20 0.80 0.36 -0.55 8.24 9.05 1j6pA1 VAL 342 HA 0.06 0.38 1.12 -0.75 4.13 4.93 1j6pA1 VAL 342 HB 0.14 -0.12 0.13 -0.04 2.12 2.23 1j6pA1 VAL 342 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.73 1j6pA1 VAL 342 HG23 0.27 0.01 -0.22 -0.04 0.95 0.97 1j6pA1 ILE 343 H -0.04 0.73 0.35 -0.55 8.25 8.74 1j6pA1 ILE 343 HA -0.01 0.06 0.92 -0.75 4.18 4.40 1j6pA1 ILE 343 HB -0.17 -0.07 0.04 -0.04 1.89 1.66 1j6pA1 ILE 343 HG12 -0.06 0.01 -0.26 -0.04 1.49 1.14 1j6pA1 ILE 343 HG13 -0.25 0.03 -0.13 -0.04 1.21 0.82 1j6pA1 ILE 343 HG23 -0.46 0.04 -0.20 -0.04 0.93 0.27 1j6pA1 ILE 343 HD13 -0.37 0.02 -0.18 -0.04 0.88 0.31 1j6pA1 ASP 344 H 0.03 0.20 0.16 -0.55 8.40 8.24 1j6pA1 ASP 344 HA -0.15 0.10 0.66 -0.75 4.63 4.48 1j6pA1 ASP 344 HB2 0.00 0.02 0.10 -0.04 2.71 2.79 1j6pA1 ASP 344 HB3 0.03 0.03 0.10 -0.04 2.70 2.83 1j6pA1 LEU 345 H -0.08 0.50 0.39 -0.55 8.37 8.62 1j6pA1 LEU 345 HA -0.02 0.22 0.80 -0.75 4.35 4.60 1j6pA1 LEU 345 HB2 -0.02 0.10 0.00 -0.04 1.64 1.69 1j6pA1 LEU 345 HB3 0.02 -0.04 0.09 -0.04 1.64 1.66 1j6pA1 LEU 345 HG -0.08 0.02 -0.20 -0.04 1.64 1.34 1j6pA1 LEU 345 HD13 -0.03 -0.03 -0.20 -0.04 0.93 0.63 1j6pA1 LEU 345 HD23 -0.05 0.02 -0.17 -0.04 0.89 0.65 1j6pA1 ASP 346 H -0.03 0.08 -0.14 -0.55 8.40 7.76 1j6pA1 ASP 346 HA 0.02 0.15 0.63 -0.75 4.63 4.67 1j6pA1 ASP 346 HB2 -0.02 0.02 0.13 -0.04 2.71 2.79 1j6pA1 ASP 346 HB3 -0.03 -0.00 0.19 -0.04 2.70 2.82 1j6pA1 LEU 347 H 0.03 0.58 -0.36 -0.55 8.37 8.08 1j6pA1 LEU 347 HA 0.01 0.14 0.75 -0.75 4.35 4.50 1j6pA1 LEU 347 HB2 0.05 0.07 -0.13 -0.04 1.64 1.60 1j6pA1 LEU 347 HB3 0.04 -0.06 -0.01 -0.04 1.64 1.57 1j6pA1 LEU 347 HG 0.03 -0.09 -0.49 -0.04 1.64 1.04 1j6pA1 LEU 347 HD13 0.09 0.02 -0.02 -0.04 0.93 0.97 1j6pA1 LEU 347 HD23 0.02 0.03 0.05 -0.04 0.89 0.95 1j6pA1 PRO 348 HA -0.02 0.06 0.39 -0.51 4.44 4.35 1j6pA1 PRO 348 HB2 -0.01 0.05 0.01 -0.04 2.28 2.29 1j6pA1 PRO 348 HB3 -0.03 0.00 0.07 -0.04 2.02 2.02 1j6pA1 PRO 348 HG2 -0.01 0.04 0.08 -0.04 2.03 2.09 1j6pA1 PRO 348 HG3 -0.02 0.02 0.08 -0.04 2.03 2.06 1j6pA1 PRO 348 HD2 0.01 0.09 0.15 -0.04 3.68 3.89 1j6pA1 PRO 348 HD3 0.00 0.15 0.24 -0.04 3.65 4.00 1j6pA1 GLU 349 H 0.02 0.02 -0.23 -0.55 8.60 7.86 1j6pA1 GLU 349 HA -0.04 0.16 0.26 -0.75 4.29 3.92 1j6pA1 GLU 349 HB2 0.02 0.07 -0.08 -0.04 2.09 2.06 1j6pA1 GLU 349 HB3 0.02 -0.04 0.00 -0.04 1.99 1.93 1j6pA1 GLU 349 HG2 0.10 0.03 -0.08 -0.04 2.34 2.35 1j6pA1 GLU 349 HG3 0.10 0.04 -0.06 -0.04 2.34 2.39 1j6pA1 PHE 351 HA 0.07 -0.31 -0.02 -0.75 4.62 3.60 1j6pA1 PHE 351 HB2 -0.00 0.00 0.08 -0.04 3.15 3.19 1j6pA1 PHE 351 HB3 -0.03 0.20 0.10 -0.04 3.06 3.28 1j6pA1 PHE 351 HD2 0.01 0.06 -0.15 -0.04 7.28 7.16 1j6pA1 PHE 351 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 1j6pA1 PHE 351 HZ 0.02 -0.02 0.01 -0.04 7.32 7.29 1j6pA1 PRO 352 HA -1.69 0.02 0.37 -0.51 4.44 2.64 1j6pA1 PRO 352 HB2 -0.18 -0.07 0.01 -0.04 2.28 2.01 1j6pA1 PRO 352 HB3 -0.47 -0.02 0.10 -0.04 2.02 1.58 1j6pA1 PRO 352 HG2 -0.10 0.02 0.08 -0.04 2.03 1.98 1j6pA1 PRO 352 HG3 -0.36 0.03 0.05 -0.04 2.03 1.72 1j6pA1 PRO 352 HD2 0.10 0.05 0.24 -0.04 3.68 4.03 1j6pA1 PRO 352 HD3 0.05 0.22 0.34 -0.04 3.65 4.22 1j6pA1 VAL 353 H -0.31 0.15 0.16 -0.55 8.24 7.68 1j6pA1 VAL 353 HA 0.04 0.20 0.35 -0.75 4.13 3.96 1j6pA1 VAL 353 HB -0.02 -0.05 0.10 -0.04 2.12 2.11 1j6pA1 VAL 353 HG13 0.04 0.01 -0.00 -0.04 0.97 0.98 1j6pA1 VAL 353 HG23 0.10 0.03 0.08 -0.04 0.95 1.11 1j6pA1 GLN 354 H -0.12 0.02 -0.26 -0.55 8.47 7.57 1j6pA1 GLN 354 HA -0.04 0.07 0.37 -0.75 4.36 4.01 1j6pA1 GLN 354 HB2 -0.05 0.03 0.06 -0.04 2.15 2.15 1j6pA1 GLN 354 HB3 -0.06 -0.03 0.08 -0.04 2.02 1.98 1j6pA1 GLN 354 HG2 -0.13 -0.12 -0.04 -0.04 2.40 2.08 1j6pA1 GLN 354 HG3 -0.07 0.10 -0.19 -0.04 2.39 2.19 1j6pA1 GLN 354 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.88 1j6pA1 GLN 354 HE22 -0.05 0.05 -0.02 -0.04 7.69 7.63 1j6pA1 ASN 355 H -0.09 0.48 -0.48 -0.55 8.53 7.90 1j6pA1 ASN 355 HA -0.15 0.26 1.21 -0.75 4.76 5.33 1j6pA1 ASN 355 HB2 -0.21 0.11 0.04 -0.04 2.88 2.78 1j6pA1 ASN 355 HB3 -0.35 -0.08 0.20 -0.04 2.79 2.52 1j6pA1 ASN 355 HD21 -0.04 -0.01 -0.02 -0.04 7.03 6.92 1j6pA1 ASN 355 HD22 -0.08 -0.09 0.06 -0.04 7.74 7.59 1j6pA1 ILE 356 H -0.11 0.37 -0.21 -0.55 8.25 7.75 1j6pA1 ILE 356 HA -0.03 0.13 0.28 -0.75 4.18 3.81 1j6pA1 ILE 356 HB -0.04 -0.04 0.08 -0.04 1.89 1.85 1j6pA1 ILE 356 HG12 -0.00 0.42 0.18 -0.04 1.49 2.05 1j6pA1 ILE 356 HG13 0.01 -0.06 0.03 -0.04 1.21 1.14 1j6pA1 ILE 356 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.68 1j6pA1 ILE 356 HD13 0.11 -0.00 -0.03 -0.04 0.88 0.91 1j6pA1 LYS 357 H -0.08 0.12 -0.14 -0.55 8.42 7.77 1j6pA1 LYS 357 HA -0.01 0.11 0.39 -0.75 4.32 4.06 1j6pA1 LYS 357 HB2 -0.02 -0.07 0.06 -0.04 1.87 1.80 1j6pA1 LYS 357 HB3 0.01 0.04 -0.07 -0.04 1.79 1.73 1j6pA1 LYS 357 HG2 0.00 0.06 0.00 -0.04 1.46 1.49 1j6pA1 LYS 357 HG3 -0.02 -0.09 0.05 -0.04 1.46 1.36 1j6pA1 LYS 357 HD2 -0.00 0.13 0.08 -0.04 1.69 1.85 1j6pA1 LYS 357 HD3 0.00 -0.10 -0.02 -0.04 1.68 1.51 1j6pA1 LYS 357 HE2 0.04 -0.12 -0.07 -0.04 2.99 2.80 1j6pA1 LYS 357 HE3 0.03 0.01 -0.03 -0.04 2.99 2.95 1j6pA1 ASN 358 H -0.11 0.12 -0.20 -0.55 8.53 7.79 1j6pA1 ASN 358 HA 0.07 0.02 0.50 -0.75 4.76 4.59 1j6pA1 ASN 358 HB2 -0.18 0.21 0.13 -0.04 2.88 3.00 1j6pA1 ASN 358 HB3 0.08 0.01 0.01 -0.04 2.79 2.84 1j6pA1 ASN 358 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 1j6pA1 ASN 358 HD22 -0.02 0.03 0.03 -0.04 7.74 7.74 1j6pA1 HIS 359 H -0.26 0.43 -0.18 -0.55 8.41 7.85 1j6pA1 HIS 359 HA 0.10 0.02 0.43 -0.75 4.63 4.43 1j6pA1 HIS 359 HB2 0.02 0.04 0.04 -0.04 3.26 3.33 1j6pA1 HIS 359 HB3 0.08 0.09 0.01 -0.04 3.20 3.33 1j6pA1 HIS 359 HD2 0.02 -0.10 -0.25 -0.04 6.97 6.59 1j6pA1 HIS 359 HE1 0.02 -0.12 -0.09 -0.04 7.75 7.51 1j6pA1 LEU 360 H 0.06 0.44 -0.20 -0.55 8.37 8.13 1j6pA1 LEU 360 HA 0.04 -0.06 0.30 -0.75 4.35 3.88 1j6pA1 LEU 360 HB2 0.07 0.16 0.11 -0.04 1.64 1.94 1j6pA1 LEU 360 HB3 0.17 0.01 -0.01 -0.04 1.64 1.77 1j6pA1 LEU 360 HG -0.04 0.16 -0.01 -0.04 1.64 1.70 1j6pA1 LEU 360 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 1j6pA1 LEU 360 HD23 -0.30 -0.02 -0.08 -0.04 0.89 0.44 1j6pA1 VAL 361 H 0.06 0.21 -0.43 -0.55 8.24 7.53 1j6pA1 VAL 361 HA 0.06 0.22 0.74 -0.75 4.13 4.39 1j6pA1 VAL 361 HB -0.25 -0.01 0.16 -0.04 2.12 1.98 1j6pA1 VAL 361 HG13 -0.46 0.00 -0.04 -0.04 0.97 0.43 1j6pA1 VAL 361 HG23 0.01 0.01 -0.00 -0.04 0.95 0.92 1j6pA1 HIS 362 H 0.09 0.53 0.15 -0.55 8.41 8.63 1j6pA1 HIS 362 HA 0.08 0.28 0.98 -0.75 4.63 5.22 1j6pA1 HIS 362 HB2 0.10 0.02 0.06 -0.04 3.26 3.41 1j6pA1 HIS 362 HB3 0.07 -0.06 0.15 -0.04 3.20 3.32 1j6pA1 HIS 362 HD2 0.05 -0.05 0.06 -0.04 6.97 6.99 1j6pA1 HIS 362 HE1 0.03 0.01 -0.07 -0.04 7.75 7.67 1j6pA1 ALA 363 H 0.19 0.36 0.04 -0.55 8.40 8.44 1j6pA1 ALA 363 HA 0.11 0.14 0.84 -0.75 4.34 4.66 1j6pA1 ALA 363 HB3 0.09 -0.03 -0.01 -0.04 1.41 1.43 1j6pA1 PHE 364 H 0.26 0.58 0.14 -0.55 8.34 8.76 1j6pA1 PHE 364 HA -0.02 -0.09 0.42 -0.75 4.62 4.17 1j6pA1 PHE 364 HB2 -0.02 -0.00 -0.05 -0.04 3.15 3.04 1j6pA1 PHE 364 HB3 -0.04 0.26 0.07 -0.04 3.06 3.30 1j6pA1 PHE 364 HD2 -0.42 0.13 0.00 -0.04 7.28 6.95 1j6pA1 PHE 364 HE2 -1.07 0.12 -0.10 -0.04 7.38 6.29 1j6pA1 PHE 364 HZ -0.25 0.08 -0.64 -0.04 7.32 6.47 1j6pA1 SER 365 H -0.20 0.06 0.17 -0.55 8.46 7.95 1j6pA1 SER 365 HA -0.19 0.15 0.38 -0.75 4.49 4.07 1j6pA1 SER 365 HB2 -0.17 0.02 0.10 -0.04 3.95 3.85 1j6pA1 SER 365 HB3 -0.12 0.02 0.15 -0.04 3.93 3.94 1j6pA1 GLY 366 H -2.99 0.05 -0.31 -0.55 8.43 4.64 1j6pA1 GLY 366 HA2 -0.96 0.05 0.21 -0.51 4.01 2.80 1j6pA1 GLY 366 HA3 -0.33 0.15 0.76 -0.51 4.01 4.07 1j6pA1 GLU 367 H -0.54 -0.05 -0.22 -0.55 8.60 7.24 1j6pA1 GLU 367 HA 0.05 0.34 0.77 -0.75 4.29 4.69 1j6pA1 GLU 367 HB2 -0.04 -0.13 0.15 -0.04 2.09 2.03 1j6pA1 GLU 367 HB3 0.03 0.08 0.02 -0.04 1.99 2.08 1j6pA1 GLU 367 HG2 -0.05 -0.02 -0.13 -0.04 2.34 2.10 1j6pA1 GLU 367 HG3 -0.01 -0.06 -0.01 -0.04 2.34 2.22 1j6pA1 VAL 368 H 0.13 0.65 0.25 -0.55 8.24 8.72 1j6pA1 VAL 368 HA 0.26 -0.01 0.59 -0.75 4.13 4.22 1j6pA1 VAL 368 HB 0.19 0.03 0.08 -0.04 2.12 2.38 1j6pA1 VAL 368 HG13 0.31 0.03 -0.26 -0.04 0.97 1.00 1j6pA1 VAL 368 HG23 0.19 0.02 -0.28 -0.04 0.95 0.83 1j6pA1 PHE 369 H 0.19 0.61 0.46 -0.55 8.34 9.04 1j6pA1 PHE 369 HA -0.11 0.07 0.73 -0.75 4.62 4.56 1j6pA1 PHE 369 HB2 -0.12 -0.10 0.04 -0.04 3.15 2.93 1j6pA1 PHE 369 HB3 -0.18 0.09 -0.03 -0.04 3.06 2.89 1j6pA1 PHE 369 HD2 -0.35 0.02 -0.07 -0.04 7.28 6.84 1j6pA1 PHE 369 HE2 -0.55 0.01 -0.03 -0.04 7.38 6.78 1j6pA1 PHE 369 HZ -0.27 0.02 -0.02 -0.04 7.32 7.01 1j6pA1 ALA 370 H 0.08 0.37 0.29 -0.55 8.40 8.60 1j6pA1 ALA 370 HA -0.16 0.17 0.40 -0.75 4.34 4.00 1j6pA1 ALA 370 HB3 -0.69 -0.00 0.07 -0.04 1.41 0.75 1j6pA1 THR 371 H 0.35 0.62 0.28 -0.55 8.28 8.97 1j6pA1 THR 371 HA 0.29 0.26 0.90 -0.75 4.39 5.08 1j6pA1 THR 371 HB 0.28 -0.02 0.09 -0.04 4.32 4.64 1j6pA1 THR 371 HG23 0.13 0.08 -0.10 -0.04 1.22 1.29 1j6pA1 VAL 373 HA -0.04 -0.24 0.40 -0.75 4.13 3.49 1j6pA1 VAL 373 HB -0.02 0.12 0.14 -0.04 2.12 2.33 1j6pA1 VAL 373 HG13 -0.06 0.02 0.05 -0.04 0.97 0.93 1j6pA1 VAL 373 HG23 0.01 -0.03 -0.04 -0.04 0.95 0.86 1j6pA1 ALA 374 H -0.06 0.01 -0.02 -0.55 8.40 7.79 1j6pA1 ALA 374 HA -0.07 0.00 0.40 -0.75 4.34 3.91 1j6pA1 ALA 374 HB3 -0.09 0.06 0.06 -0.04 1.41 1.41 1j6pA1 GLY 375 H -0.14 0.54 -0.06 -0.55 8.43 8.22 1j6pA1 GLY 375 HA2 -0.25 -0.07 0.18 -0.51 4.01 3.36 1j6pA1 GLY 375 HA3 -0.17 -0.15 0.32 -0.51 4.01 3.51 1j6pA1 LYS 376 H -0.19 0.66 -0.52 -0.55 8.42 7.81 1j6pA1 LYS 376 HA -0.24 0.02 0.96 -0.75 4.32 4.31 1j6pA1 LYS 376 HB2 -0.12 -0.06 -0.07 -0.04 1.87 1.59 1j6pA1 LYS 376 HB3 -0.09 0.27 0.08 -0.04 1.79 2.01 1j6pA1 LYS 376 HG2 -0.03 0.14 -0.31 -0.04 1.46 1.22 1j6pA1 LYS 376 HG3 -0.05 -0.17 0.02 -0.04 1.46 1.23 1j6pA1 LYS 376 HD2 -0.06 -0.09 -0.02 -0.04 1.69 1.49 1j6pA1 LYS 376 HD3 -0.05 0.10 -0.04 -0.04 1.68 1.65 1j6pA1 LYS 376 HE2 -0.03 0.08 -0.05 -0.04 2.99 2.95 1j6pA1 LYS 376 HE3 -0.02 -0.11 -0.02 -0.04 2.99 2.80 1j6pA1 TRP 377 H -0.07 0.03 0.08 -0.55 7.97 7.47 1j6pA1 TRP 377 HA 0.04 0.17 0.48 -0.75 4.62 4.55 1j6pA1 TRP 377 HB2 -0.05 -0.05 0.10 -0.04 3.23 3.19 1j6pA1 TRP 377 HB3 0.06 -0.01 -0.08 -0.04 3.23 3.16 1j6pA1 TRP 377 HD1 -0.13 -0.01 -0.01 -0.04 7.22 7.03 1j6pA1 TRP 377 HE1 -0.04 -0.04 -0.08 -0.04 10.20 10.00 1j6pA1 TRP 377 HE3 0.14 0.25 0.05 -0.04 7.59 7.99 1j6pA1 TRP 377 HZ2 0.13 -0.06 -0.13 -0.04 7.44 7.35 1j6pA1 TRP 377 HZ3 0.10 -0.03 -0.29 -0.04 7.13 6.88 1j6pA1 TRP 377 HH2 0.12 -0.07 -0.20 -0.04 7.19 7.00 1j6pA1 ILE 378 H 0.27 0.58 0.54 -0.55 8.25 9.08 1j6pA1 ILE 378 HA -0.05 0.13 0.99 -0.75 4.18 4.49 1j6pA1 ILE 378 HB -0.20 -0.03 0.14 -0.04 1.89 1.77 1j6pA1 ILE 378 HG12 0.16 0.09 -0.18 -0.04 1.49 1.51 1j6pA1 ILE 378 HG13 0.26 -0.10 -0.12 -0.04 1.21 1.20 1j6pA1 ILE 378 HG23 -0.02 0.08 0.01 -0.04 0.93 0.96 1j6pA1 ILE 378 HD13 0.30 0.03 -0.04 -0.04 0.88 1.13 1j6pA1 TYR 379 H 0.32 0.30 0.22 -0.55 8.29 8.58 1j6pA1 TYR 379 HA -0.12 0.27 0.67 -0.75 4.56 4.63 1j6pA1 TYR 379 HB2 0.14 0.17 -0.22 -0.04 3.06 3.10 1j6pA1 TYR 379 HB3 0.06 -0.11 -0.02 -0.04 2.98 2.86 1j6pA1 TYR 379 HD2 -0.54 0.00 -0.30 -0.04 7.15 6.26 1j6pA1 TYR 379 HE2 -0.37 0.17 -0.21 -0.04 6.85 6.40 1j6pA1 PHE 380 H -0.71 0.57 0.14 -0.55 8.34 7.79 1j6pA1 PHE 380 HA -0.76 0.11 0.88 -0.75 4.62 4.10 1j6pA1 PHE 380 HB2 -0.47 0.05 -0.27 -0.04 3.15 2.42 1j6pA1 PHE 380 HB3 -0.45 -0.02 0.05 -0.04 3.06 2.59 1j6pA1 PHE 380 HD2 -1.23 0.02 -0.13 -0.04 7.28 5.90 1j6pA1 PHE 380 HE2 -0.69 -0.03 -0.07 -0.04 7.38 6.55 1j6pA1 PHE 380 HZ -0.14 -0.03 -0.07 -0.04 7.32 7.05 1j6pA1 ASP 381 H -1.58 0.80 0.32 -0.55 8.40 7.40 1j6pA1 ASP 381 HA -0.98 0.06 0.45 -0.75 4.63 3.41 1j6pA1 ASP 381 HB2 -0.93 -0.03 -0.07 -0.04 2.71 1.64 1j6pA1 ASP 381 HB3 -0.27 0.07 0.09 -0.04 2.70 2.55 1j6pA1 GLY 382 H -0.97 0.19 -0.12 -0.55 8.43 6.98 1j6pA1 GLY 382 HA2 -0.11 0.02 0.30 -0.51 4.01 3.72 1j6pA1 GLY 382 HA3 -0.18 0.07 0.53 -0.51 4.01 3.91 1j6pA1 GLU 383 H -0.52 0.55 -0.46 -0.55 8.60 7.62 1j6pA1 GLU 383 HA -0.20 0.23 1.15 -0.75 4.29 4.71 1j6pA1 GLU 383 HB2 -0.16 0.12 0.04 -0.04 2.09 2.04 1j6pA1 GLU 383 HB3 -0.07 -0.07 -0.01 -0.04 1.99 1.79 1j6pA1 GLU 383 HG2 -0.05 -0.01 -0.11 -0.04 2.34 2.12 1j6pA1 GLU 383 HG3 -0.13 0.08 -0.24 -0.04 2.34 2.01 1j6pA1 TYR 384 H 0.10 0.08 0.09 -0.55 8.29 8.01 1j6pA1 TYR 384 HA 0.06 0.39 0.88 -0.75 4.56 5.13 1j6pA1 TYR 384 HB2 0.09 -0.15 0.20 -0.04 3.06 3.16 1j6pA1 TYR 384 HB3 0.08 0.06 0.10 -0.04 2.98 3.18 1j6pA1 TYR 384 HD2 0.23 0.08 0.02 -0.04 7.15 7.45 1j6pA1 TYR 384 HE2 0.12 0.03 -0.14 -0.04 6.85 6.82 1j6pA1 PRO 385 HA 0.01 -0.03 0.34 -0.51 4.44 4.26 1j6pA1 PRO 385 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 1j6pA1 PRO 385 HB3 -0.02 -0.09 0.04 -0.04 2.02 1.91 1j6pA1 PRO 385 HG2 0.03 0.34 -0.03 -0.04 2.03 2.34 1j6pA1 PRO 385 HG3 0.08 -0.06 -0.18 -0.04 2.03 1.84 1j6pA1 PRO 385 HD2 0.03 0.29 -0.13 -0.04 3.68 3.82 1j6pA1 PRO 385 HD3 -0.05 0.05 -0.23 -0.04 3.65 3.38 1j6pA1 THR 386 H -0.07 0.15 -0.30 -0.55 8.28 7.51 1j6pA1 THR 386 HA -0.02 0.13 0.86 -0.75 4.39 4.61 1j6pA1 THR 386 HB -0.09 0.11 0.21 -0.04 4.32 4.51 1j6pA1 THR 386 HG23 -0.11 0.01 0.03 -0.04 1.22 1.11 1j6pA1 ILE 387 H 0.05 0.39 -0.04 -0.55 8.25 8.10 1j6pA1 ILE 387 HA 0.08 0.24 0.95 -0.75 4.18 4.70 1j6pA1 ILE 387 HB 0.13 -0.17 -0.04 -0.04 1.89 1.77 1j6pA1 ILE 387 HG12 0.13 0.09 -0.03 -0.04 1.49 1.63 1j6pA1 ILE 387 HG13 0.14 -0.08 -0.19 -0.04 1.21 1.03 1j6pA1 ILE 387 HG23 0.16 0.04 -0.21 -0.04 0.93 0.87 1j6pA1 ILE 387 HD13 0.05 -0.00 -0.13 -0.04 0.88 0.76 1j6pA1 ASP 388 H 0.10 0.20 0.08 -0.55 8.40 8.24 1j6pA1 ASP 388 HA 0.07 0.15 0.70 -0.75 4.63 4.80 1j6pA1 ASP 388 HB2 0.07 0.13 0.11 -0.04 2.71 2.98 1j6pA1 ASP 388 HB3 0.09 -0.03 0.26 -0.04 2.70 2.98 1j6pA1 SER 389 H 0.09 0.37 0.05 -0.55 8.46 8.43 1j6pA1 SER 389 HA 0.08 0.13 0.33 -0.75 4.49 4.27 1j6pA1 SER 389 HB2 0.10 -0.04 0.05 -0.04 3.95 4.02 1j6pA1 SER 389 HB3 0.12 0.06 0.04 -0.04 3.93 4.11 1j6pA1 GLU 390 H 0.06 0.11 -0.14 -0.55 8.60 8.08 1j6pA1 GLU 390 HA 0.03 0.15 0.55 -0.75 4.29 4.27 1j6pA1 GLU 390 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 1j6pA1 GLU 390 HB3 0.02 0.02 -0.01 -0.04 1.99 1.98 1j6pA1 GLU 390 HG2 0.04 -0.00 0.02 -0.04 2.34 2.36 1j6pA1 GLU 390 HG3 0.02 0.02 0.01 -0.04 2.34 2.36 1j6pA1 GLU 391 H 0.05 0.12 -0.21 -0.55 8.60 8.02 1j6pA1 GLU 391 HA 0.02 0.06 0.49 -0.75 4.29 4.10 1j6pA1 GLU 391 HB2 0.05 -0.02 0.10 -0.04 2.09 2.19 1j6pA1 GLU 391 HB3 0.09 0.11 0.16 -0.04 1.99 2.30 1j6pA1 GLU 391 HG2 0.05 -0.03 -0.21 -0.04 2.34 2.11 1j6pA1 GLU 391 HG3 0.05 -0.02 0.02 -0.04 2.34 2.35 1j6pA1 VAL 392 H 0.09 0.55 -0.05 -0.55 8.24 8.28 1j6pA1 VAL 392 HA 0.11 -0.01 0.37 -0.75 4.13 3.84 1j6pA1 VAL 392 HB 0.07 0.09 0.11 -0.04 2.12 2.34 1j6pA1 VAL 392 HG13 0.11 0.01 -0.14 -0.04 0.97 0.91 1j6pA1 VAL 392 HG23 0.21 0.04 0.01 -0.04 0.95 1.17 1j6pA1 LYS 393 H 0.02 0.58 -0.22 -0.55 8.42 8.25 1j6pA1 LYS 393 HA -0.01 0.04 0.38 -0.75 4.32 3.98 1j6pA1 LYS 393 HB2 0.01 0.04 0.16 -0.04 1.87 2.03 1j6pA1 LYS 393 HB3 0.00 -0.06 0.03 -0.04 1.79 1.72 1j6pA1 LYS 393 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 1j6pA1 LYS 393 HG3 0.02 0.31 0.12 -0.04 1.46 1.87 1j6pA1 LYS 393 HD2 0.03 -0.07 -0.03 -0.04 1.69 1.57 1j6pA1 LYS 393 HD3 0.02 -0.03 -0.01 -0.04 1.68 1.62 1j6pA1 LYS 393 HE2 0.05 0.05 -0.02 -0.04 2.99 3.02 1j6pA1 LYS 393 HE3 0.07 -0.01 -0.06 -0.04 2.99 2.95 1j6pA1 ARG 394 H -0.02 0.47 -0.20 -0.55 8.46 8.16 1j6pA1 ARG 394 HA -0.03 0.01 0.49 -0.75 4.34 4.05 1j6pA1 ARG 394 HB2 -0.03 0.08 0.20 -0.04 1.90 2.11 1j6pA1 ARG 394 HB3 -0.03 -0.08 0.05 -0.04 1.80 1.70 1j6pA1 ARG 394 HG2 -0.01 -0.05 0.04 -0.04 1.67 1.61 1j6pA1 ARG 394 HG3 -0.00 0.34 0.13 -0.04 1.67 2.10 1j6pA1 ARG 394 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1j6pA1 ARG 394 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.13 1j6pA1 GLU 395 H -0.15 0.67 -0.01 -0.55 8.60 8.57 1j6pA1 GLU 395 HA -0.20 -0.01 0.46 -0.75 4.29 3.79 1j6pA1 GLU 395 HB2 -0.82 0.12 0.11 -0.04 2.09 1.46 1j6pA1 GLU 395 HB3 -0.83 -0.06 0.04 -0.04 1.99 1.09 1j6pA1 GLU 395 HG2 -0.19 0.13 0.06 -0.04 2.34 2.29 1j6pA1 GLU 395 HG3 -0.51 -0.02 -0.02 -0.04 2.34 1.75 1j6pA1 LEU 396 H -0.14 0.65 -0.14 -0.55 8.37 8.20 1j6pA1 LEU 396 HA -0.07 -0.02 0.44 -0.75 4.35 3.94 1j6pA1 LEU 396 HB2 -0.04 0.11 0.12 -0.04 1.64 1.80 1j6pA1 LEU 396 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.55 1j6pA1 LEU 396 HG -0.01 0.02 0.01 -0.04 1.64 1.61 1j6pA1 LEU 396 HD13 -0.01 0.01 -0.09 -0.04 0.93 0.80 1j6pA1 LEU 396 HD23 0.03 0.01 -0.15 -0.04 0.89 0.73 1j6pA1 ALA 397 H -0.05 0.53 -0.17 -0.55 8.40 8.16 1j6pA1 ALA 397 HA -0.01 0.04 0.46 -0.75 4.34 4.07 1j6pA1 ALA 397 HB3 -0.02 0.02 0.11 -0.04 1.41 1.48 1j6pA1 ARG 398 H -0.06 0.50 -0.15 -0.55 8.46 8.20 1j6pA1 ARG 398 HA -0.03 0.00 0.49 -0.75 4.34 4.04 1j6pA1 ARG 398 HB2 -0.08 0.16 0.19 -0.04 1.90 2.12 1j6pA1 ARG 398 HB3 -0.05 -0.08 0.04 -0.04 1.80 1.67 1j6pA1 ARG 398 HG2 -0.04 -0.06 0.05 -0.04 1.67 1.58 1j6pA1 ARG 398 HG3 -0.06 0.32 0.12 -0.04 1.67 2.01 1j6pA1 ARG 398 HD2 -0.06 -0.01 0.01 -0.04 3.22 3.11 1j6pA1 ARG 398 HD3 -0.04 -0.05 0.01 -0.04 3.22 3.10 1j6pA1 ILE 399 H -0.07 0.62 -0.12 -0.55 8.25 8.13 1j6pA1 ILE 399 HA -0.05 -0.05 0.43 -0.75 4.18 3.76 1j6pA1 ILE 399 HB -0.04 0.10 0.18 -0.04 1.89 2.10 1j6pA1 ILE 399 HG12 -0.03 -0.08 0.01 -0.04 1.49 1.35 1j6pA1 ILE 399 HG13 -0.09 0.10 0.04 -0.04 1.21 1.23 1j6pA1 ILE 399 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.74 1j6pA1 ILE 399 HD13 0.04 -0.02 -0.12 -0.04 0.88 0.74 1j6pA1 GLU 400 H 0.00 0.59 -0.15 -0.55 8.60 8.50 1j6pA1 GLU 400 HA 0.12 0.04 0.38 -0.75 4.29 4.08 1j6pA1 GLU 400 HB2 0.06 0.03 0.11 -0.04 2.09 2.25 1j6pA1 GLU 400 HB3 0.04 0.07 0.14 -0.04 1.99 2.20 1j6pA1 GLU 400 HG2 0.10 -0.00 -0.23 -0.04 2.34 2.17 1j6pA1 GLU 400 HG3 0.23 0.00 0.04 -0.04 2.34 2.57 1j6pA1 LYS 401 H 0.01 0.40 -0.24 -0.55 8.42 8.03 1j6pA1 LYS 401 HA 0.04 0.12 0.34 -0.75 4.32 4.07 1j6pA1 LYS 401 HB2 -0.01 0.09 0.18 -0.04 1.87 2.09 1j6pA1 LYS 401 HB3 0.00 -0.06 0.01 -0.04 1.79 1.69 1j6pA1 LYS 401 HG2 0.01 -0.00 0.01 -0.04 1.46 1.45 1j6pA1 LYS 401 HG3 0.00 0.18 0.09 -0.04 1.46 1.70 1j6pA1 LYS 401 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1j6pA1 LYS 401 HD3 -0.00 -0.03 0.00 -0.04 1.68 1.61 1j6pA1 LYS 401 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1j6pA1 LYS 401 HE3 -0.00 0.02 -0.03 -0.04 2.99 2.93 1j6pA1 GLU 402 H -0.03 0.56 -0.07 -0.55 8.60 8.51 1j6pA1 GLU 402 HA -0.04 -0.03 0.43 -0.75 4.29 3.90 1j6pA1 GLU 402 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.12 1j6pA1 GLU 402 HB3 -0.05 0.07 0.19 -0.04 1.99 2.16 1j6pA1 GLU 402 HG2 -0.06 0.06 -0.13 -0.04 2.34 2.16 1j6pA1 GLU 402 HG3 -0.04 -0.07 0.04 -0.04 2.34 2.23 1j6pA1 LEU 403 H -0.11 0.77 -0.03 -0.55 8.37 8.45 1j6pA1 LEU 403 HA -0.21 0.05 0.53 -0.75 4.35 3.96 1j6pA1 LEU 403 HB2 -0.22 -0.08 0.09 -0.04 1.64 1.40 1j6pA1 LEU 403 HB3 -0.45 0.08 0.10 -0.04 1.64 1.33 1j6pA1 LEU 403 HG -1.12 0.00 -0.15 -0.04 1.64 0.32 1j6pA1 LEU 403 HD13 -0.20 -0.01 -0.03 -0.04 0.93 0.65 1j6pA1 LEU 403 HD23 -0.23 -0.01 -0.07 -0.04 0.89 0.55 1j6pA1 TYR 404 H -0.07 0.54 -0.15 -0.55 8.29 8.07 1j6pA1 TYR 404 HA -0.01 0.15 0.89 -0.75 4.56 4.84 1j6pA1 TYR 404 HB2 -0.01 0.16 0.09 -0.04 3.06 3.26 1j6pA1 TYR 404 HB3 -0.01 -0.10 0.18 -0.04 2.98 3.00 1j6pA1 TYR 404 HD2 -0.02 0.01 0.04 -0.04 7.15 7.15 1j6pA1 TYR 404 HE2 -0.02 0.04 0.02 -0.04 6.85 6.84 1j6pA1 SER 405 H -0.01 0.20 -0.43 -0.55 8.46 7.67 1j6pA1 SER 405 HA 0.01 0.24 0.27 -0.75 4.49 4.25 1j6pA1 SER 405 HB2 0.00 -0.11 0.05 -0.04 3.95 3.85 1j6pA1 SER 405 HB3 -0.01 0.06 0.00 -0.04 3.93 3.94