============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. TRP 5 1.040 76.776 39.274 221.655 -99.200 -91.000 TRP6 5 1.020 74.654 39.972 220.864 -99.200 -91.000 HIS 8 0.900 74.190 39.595 216.467 -99.200 -91.000 TYR 24 0.840 75.323 32.024 195.502 -99.200 -91.000 PHE 46 1.000 71.763 42.787 180.320 -99.200 -91.000 TYR 63 0.840 65.722 56.774 208.090 -99.200 -91.000 TYR 67 0.840 65.601 68.048 199.575 -99.200 -91.000 TYR 72 0.840 63.219 66.912 209.066 -99.200 -91.000 TYR 73 0.840 67.077 61.483 211.853 -99.200 -91.000 PHE 78 1.000 82.812 61.635 205.547 -99.200 -91.000 TYR 94 0.840 70.559 64.444 180.940 -99.200 -91.000 TRP 101 1.040 67.765 73.738 182.810 -99.200 -91.000 TRP6 101 1.020 65.673 72.634 182.724 -99.200 -91.000 TYR 108 0.840 62.202 56.437 198.302 -99.200 -91.000 PHE 115 1.000 51.203 60.990 193.479 -99.200 -91.000 TYR 118 0.840 52.312 63.762 187.440 -99.200 -91.000 HIS 125 0.900 40.186 66.231 193.310 -99.200 -91.000 HIS 138 0.900 54.921 54.685 183.089 -99.200 -91.000 HIS 141 0.900 53.648 59.798 180.707 -99.200 -91.000 PHE 143 1.000 44.264 52.856 181.568 -99.200 -91.000 PHE 156 1.000 45.749 59.992 195.442 -99.200 -91.000 PHE 157 1.000 47.946 64.962 191.167 -99.200 -91.000 TYR 162 0.840 49.626 64.210 174.416 -99.200 -91.000 TYR 170 0.840 55.482 60.328 162.396 -99.200 -91.000 TYR 173 0.840 53.133 66.693 168.329 -99.200 -91.000 PHE 183 1.000 41.427 67.974 181.092 -99.200 -91.000 HIS 184 0.900 40.171 75.957 180.002 -99.200 -91.000 TYR 195 0.840 55.720 58.960 169.184 -99.200 -91.000 TYR 201 0.840 60.907 67.021 173.764 -99.200 -91.000 TYR 214 0.840 54.156 74.968 186.203 -99.200 -91.000 HIS 221 0.900 61.111 53.193 177.228 -99.200 -91.000 PHE 235 1.000 67.132 68.337 180.628 -99.200 -91.000 HIS 237 0.900 62.335 73.253 172.434 -99.200 -91.000 HIS 239 0.900 57.308 75.675 181.486 -99.200 -91.000 HIS 246 0.900 64.919 52.208 186.062 -99.200 -91.000 PHE 258 1.000 67.851 66.443 185.212 -99.200 -91.000 TYR 259 0.840 64.635 71.757 190.714 -99.200 -91.000 TYR 276 0.840 60.998 79.347 185.473 -99.200 -91.000 PHE 287 1.000 61.856 64.823 204.586 -99.200 -91.000 HIS 295 0.900 65.371 53.969 199.632 -99.200 -91.000 HIS 297 0.900 70.517 51.855 199.143 -99.200 -91.000 PHE 314 1.000 75.674 56.690 178.313 -99.200 -91.000 TYR 317 0.840 74.751 51.581 175.291 -99.200 -91.000 HIS 319 0.900 76.029 58.999 167.988 -99.200 -91.000 TYR 337 0.840 58.002 40.434 160.443 -99.200 -91.000 HIS 347 0.900 64.704 53.525 173.371 -99.200 -91.000 PHE 408 1.000 70.212 44.592 168.055 -99.200 -91.000 HIS 413 0.900 68.006 37.260 159.019 -99.200 -91.000 PHE 414 1.000 68.877 33.156 165.756 -99.200 -91.000 HIS 416 0.900 59.849 35.412 159.150 -99.200 -91.000 PHE 438 1.000 49.549 31.009 170.115 -99.200 -91.000 TYR 447 0.840 52.805 23.413 166.867 -99.200 -91.000 PHE 461 1.000 73.642 35.766 167.793 -99.200 -91.000 PHE 465 1.000 76.872 38.552 170.912 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bj4A1 ASP 11 HA -0.02 0.04 0.24 -0.75 4.63 4.14 1bj4A1 ALA 12 H 0.04 0.15 0.16 -0.55 8.40 8.20 1bj4A1 ALA 12 HA 0.14 0.18 0.91 -0.75 4.34 4.81 1bj4A1 ALA 12 HB3 0.07 0.04 0.04 -0.04 1.41 1.52 1bj4A1 ASP 13 H 0.06 0.21 0.12 -0.55 8.40 8.24 1bj4A1 ASP 13 HA 0.06 0.15 0.53 -0.75 4.63 4.61 1bj4A1 ASP 13 HB2 0.05 0.03 0.07 -0.04 2.71 2.81 1bj4A1 ASP 13 HB3 0.04 0.06 0.07 -0.04 2.70 2.82 1bj4A1 LEU 14 H 0.10 0.15 -0.09 -0.55 8.37 7.99 1bj4A1 LEU 14 HA 0.09 0.16 0.57 -0.75 4.35 4.41 1bj4A1 LEU 14 HB2 0.08 0.02 0.05 -0.04 1.64 1.75 1bj4A1 LEU 14 HB3 0.14 0.07 -0.06 -0.04 1.64 1.75 1bj4A1 LEU 14 HG 0.12 -0.01 0.00 -0.04 1.64 1.72 1bj4A1 LEU 14 HD13 0.06 0.01 0.01 -0.04 0.93 0.97 1bj4A1 LEU 14 HD23 0.07 0.02 -0.02 -0.04 0.89 0.92 1bj4A1 TRP 15 H 0.29 0.09 -0.40 -0.55 7.97 7.40 1bj4A1 TRP 15 HA 0.01 0.13 0.51 -0.75 4.62 4.52 1bj4A1 TRP 15 HB2 -0.02 0.10 0.12 -0.04 3.23 3.39 1bj4A1 TRP 15 HB3 0.00 0.07 0.05 -0.04 3.23 3.32 1bj4A1 TRP 15 HD1 -0.00 0.01 -0.02 -0.04 7.22 7.17 1bj4A1 TRP 15 HE1 -0.02 0.01 0.01 -0.04 10.20 10.16 1bj4A1 TRP 15 HE3 -0.13 -0.03 -0.01 -0.04 7.59 7.39 1bj4A1 TRP 15 HZ2 -0.10 0.01 0.01 -0.04 7.44 7.32 1bj4A1 TRP 15 HZ3 -0.38 0.02 0.00 -0.04 7.13 6.73 1bj4A1 TRP 15 HH2 -0.29 0.02 0.00 -0.04 7.19 6.88 1bj4A1 SER 16 H 0.14 0.29 -0.34 -0.55 8.46 8.00 1bj4A1 SER 16 HA -0.05 0.10 0.57 -0.75 4.49 4.35 1bj4A1 SER 16 HB2 0.04 0.13 0.08 -0.04 3.95 4.16 1bj4A1 SER 16 HB3 0.01 -0.00 0.05 -0.04 3.93 3.94 1bj4A1 SER 17 H 0.05 0.13 -0.42 -0.55 8.46 7.68 1bj4A1 SER 17 HA -0.02 0.09 0.48 -0.75 4.49 4.29 1bj4A1 SER 17 HB2 0.03 0.07 0.13 -0.04 3.95 4.13 1bj4A1 SER 17 HB3 0.06 0.15 0.12 -0.04 3.93 4.21 1bj4A1 HIS 18 H 0.03 0.21 -0.41 -0.55 8.41 7.69 1bj4A1 HIS 18 HA -0.11 0.08 0.52 -0.75 4.63 4.36 1bj4A1 HIS 18 HB2 -0.09 0.03 0.12 -0.04 3.26 3.27 1bj4A1 HIS 18 HB3 -0.52 0.16 0.20 -0.04 3.20 2.99 1bj4A1 HIS 18 HD2 -0.06 -0.00 0.01 -0.04 6.97 6.88 1bj4A1 HIS 18 HE1 -0.34 0.00 -0.05 -0.04 7.75 7.31 1bj4A1 ASP 19 H -0.20 0.35 -0.17 -0.55 8.40 7.83 1bj4A1 ASP 19 HA -0.29 0.05 0.41 -0.75 4.63 4.04 1bj4A1 ASP 19 HB2 -0.14 0.09 0.14 -0.04 2.71 2.76 1bj4A1 ASP 19 HB3 -0.14 -0.01 0.04 -0.04 2.70 2.55 1bj4A1 ALA 20 H -0.11 0.26 -0.52 -0.55 8.40 7.47 1bj4A1 ALA 20 HA -0.08 0.05 0.44 -0.75 4.34 3.99 1bj4A1 ALA 20 HB3 -0.05 0.03 0.09 -0.04 1.41 1.43 1bj4A1 MET 21 H -0.16 0.27 -0.47 -0.55 8.47 7.56 1bj4A1 MET 21 HA -0.09 0.04 0.50 -0.75 4.52 4.22 1bj4A1 MET 21 HB2 -0.09 0.07 0.18 -0.04 2.15 2.27 1bj4A1 MET 21 HB3 -0.22 0.15 0.21 -0.04 2.03 2.13 1bj4A1 MET 21 HG2 -0.10 0.00 -0.15 -0.04 2.63 2.34 1bj4A1 MET 21 HG3 -0.06 -0.02 0.08 -0.04 2.56 2.51 1bj4A1 MET 21 HE3 -0.09 -0.00 -0.00 -0.04 2.10 1.96 1bj4A1 LEU 22 H -0.26 0.35 -0.13 -0.55 8.37 7.79 1bj4A1 LEU 22 HA -0.13 0.11 0.58 -0.75 4.35 4.16 1bj4A1 LEU 22 HB2 -0.22 0.06 0.06 -0.04 1.64 1.50 1bj4A1 LEU 22 HB3 -0.14 -0.03 0.10 -0.04 1.64 1.53 1bj4A1 LEU 22 HG -0.51 0.08 0.03 -0.04 1.64 1.20 1bj4A1 LEU 22 HD13 -0.17 -0.02 -0.00 -0.04 0.93 0.70 1bj4A1 LEU 22 HD23 -0.14 -0.00 -0.03 -0.04 0.89 0.68 1bj4A1 ALA 23 H -0.11 0.16 -0.54 -0.55 8.40 7.37 1bj4A1 ALA 23 HA -0.07 0.15 0.82 -0.75 4.34 4.49 1bj4A1 ALA 23 HB3 -0.07 -0.01 0.05 -0.04 1.41 1.33 1bj4A1 GLN 24 H -0.08 0.13 -0.28 -0.55 8.47 7.69 1bj4A1 GLN 24 HA -0.05 0.04 0.53 -0.75 4.36 4.12 1bj4A1 GLN 24 HB2 -0.06 0.32 0.23 -0.04 2.15 2.59 1bj4A1 GLN 24 HB3 -0.06 0.05 0.15 -0.04 2.02 2.12 1bj4A1 GLN 24 HG2 -0.05 -0.01 -0.08 -0.04 2.40 2.22 1bj4A1 GLN 24 HG3 -0.05 -0.04 0.05 -0.04 2.39 2.31 1bj4A1 GLN 24 HE21 -0.04 0.01 -0.11 -0.04 6.97 6.80 1bj4A1 GLN 24 HE22 -0.04 -0.05 -0.08 -0.04 7.69 7.47 1bj4A1 PRO 25 HA -0.03 0.13 0.47 -0.51 4.44 4.49 1bj4A1 PRO 25 HB2 -0.08 -0.16 0.04 -0.04 2.28 2.04 1bj4A1 PRO 25 HB3 -0.05 0.04 0.12 -0.04 2.02 2.10 1bj4A1 PRO 25 HG2 -0.05 0.03 0.10 -0.04 2.03 2.07 1bj4A1 PRO 25 HG3 -0.04 0.14 0.11 -0.04 2.03 2.20 1bj4A1 PRO 25 HD2 -0.06 0.01 0.22 -0.04 3.68 3.81 1bj4A1 PRO 25 HD3 -0.05 0.27 0.31 -0.04 3.65 4.13 1bj4A1 LEU 26 H -0.01 0.21 0.16 -0.55 8.37 8.18 1bj4A1 LEU 26 HA -0.01 0.11 0.36 -0.75 4.35 4.06 1bj4A1 LEU 26 HB2 0.03 0.09 0.12 -0.04 1.64 1.85 1bj4A1 LEU 26 HB3 0.09 -0.04 0.13 -0.04 1.64 1.78 1bj4A1 LEU 26 HG 0.20 -0.01 -0.27 -0.04 1.64 1.52 1bj4A1 LEU 26 HD13 0.04 -0.01 0.00 -0.04 0.93 0.92 1bj4A1 LEU 26 HD23 0.11 0.02 -0.05 -0.04 0.89 0.93 1bj4A1 LYS 27 H -0.13 0.09 -0.19 -0.55 8.42 7.64 1bj4A1 LYS 27 HA -0.78 0.04 0.26 -0.75 4.32 3.09 1bj4A1 LYS 27 HB2 -0.65 0.01 0.06 -0.04 1.87 1.26 1bj4A1 LYS 27 HB3 -0.28 -0.03 0.00 -0.04 1.79 1.45 1bj4A1 LYS 27 HG2 -0.35 0.03 -0.24 -0.04 1.46 0.87 1bj4A1 LYS 27 HG3 -0.95 0.00 0.00 -0.04 1.46 0.47 1bj4A1 LYS 27 HD2 -0.25 0.01 -0.01 -0.04 1.69 1.40 1bj4A1 LYS 27 HD3 -0.18 -0.00 -0.04 -0.04 1.68 1.41 1bj4A1 LYS 27 HE2 -0.08 0.02 -0.02 -0.04 2.99 2.86 1bj4A1 LYS 27 HE3 -0.13 0.00 -0.05 -0.04 2.99 2.76 1bj4A1 ASP 28 H -0.13 0.18 -0.40 -0.55 8.40 7.51 1bj4A1 ASP 28 HA -0.09 0.11 0.65 -0.75 4.63 4.54 1bj4A1 ASP 28 HB2 -0.07 0.09 0.05 -0.04 2.71 2.74 1bj4A1 ASP 28 HB3 -0.06 0.00 0.01 -0.04 2.70 2.62 1bj4A1 SER 29 H -0.06 0.62 -0.01 -0.55 8.46 8.47 1bj4A1 SER 29 HA -0.03 0.03 0.38 -0.75 4.49 4.11 1bj4A1 SER 29 HB2 -0.04 0.09 -0.09 -0.04 3.95 3.87 1bj4A1 SER 29 HB3 -0.03 -0.09 -0.01 -0.04 3.93 3.76 1bj4A1 ASP 30 H -0.02 0.78 -0.21 -0.55 8.40 8.41 1bj4A1 ASP 30 HA 0.01 0.12 0.77 -0.75 4.63 4.77 1bj4A1 ASP 30 HB2 0.01 0.09 -0.22 -0.04 2.71 2.54 1bj4A1 ASP 30 HB3 0.03 -0.04 0.16 -0.04 2.70 2.81 1bj4A1 VAL 31 H 0.00 0.30 -0.02 -0.55 8.24 7.97 1bj4A1 VAL 31 HA 0.06 0.15 0.43 -0.75 4.13 4.02 1bj4A1 VAL 31 HB 0.04 -0.03 0.04 -0.04 2.12 2.13 1bj4A1 VAL 31 HG13 -0.04 0.06 0.13 -0.04 0.97 1.07 1bj4A1 VAL 31 HG23 0.01 0.00 0.06 -0.04 0.95 0.98 1bj4A1 GLU 32 H 0.03 0.13 -0.15 -0.55 8.60 8.06 1bj4A1 GLU 32 HA 0.04 0.09 0.36 -0.75 4.29 4.02 1bj4A1 GLU 32 HB2 0.02 0.02 0.11 -0.04 2.09 2.19 1bj4A1 GLU 32 HB3 0.02 0.01 0.03 -0.04 1.99 2.01 1bj4A1 GLU 32 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 1bj4A1 GLU 32 HG3 0.02 0.01 0.05 -0.04 2.34 2.38 1bj4A1 VAL 33 H 0.04 0.15 -0.25 -0.55 8.24 7.64 1bj4A1 VAL 33 HA 0.02 0.08 0.49 -0.75 4.13 3.96 1bj4A1 VAL 33 HB 0.04 0.09 0.10 -0.04 2.12 2.30 1bj4A1 VAL 33 HG13 0.02 0.00 -0.11 -0.04 0.97 0.84 1bj4A1 VAL 33 HG23 0.01 -0.00 0.00 -0.04 0.95 0.92 1bj4A1 TYR 34 H 0.16 0.53 -0.12 -0.55 8.29 8.30 1bj4A1 TYR 34 HA -0.01 -0.01 0.34 -0.75 4.56 4.13 1bj4A1 TYR 34 HB2 -0.01 0.08 -0.09 -0.04 3.06 2.99 1bj4A1 TYR 34 HB3 -0.01 0.11 0.19 -0.04 2.98 3.24 1bj4A1 TYR 34 HD2 -0.01 0.00 -0.10 -0.04 7.15 7.00 1bj4A1 TYR 34 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 1bj4A1 ASN 35 H 0.12 0.69 -0.11 -0.55 8.53 8.69 1bj4A1 ASN 35 HA -0.04 0.01 0.42 -0.75 4.76 4.40 1bj4A1 ASN 35 HB2 0.04 0.11 0.11 -0.04 2.88 3.10 1bj4A1 ASN 35 HB3 0.02 -0.03 0.01 -0.04 2.79 2.75 1bj4A1 ASN 35 HD21 0.06 -0.05 -0.05 -0.04 7.03 6.95 1bj4A1 ASN 35 HD22 0.05 -0.03 -0.05 -0.04 7.74 7.67 1bj4A1 ILE 36 H -0.00 0.36 -0.21 -0.55 8.25 7.85 1bj4A1 ILE 36 HA -0.02 0.02 0.42 -0.75 4.18 3.85 1bj4A1 ILE 36 HB -0.01 0.12 0.18 -0.04 1.89 2.14 1bj4A1 ILE 36 HG12 0.00 -0.05 0.06 -0.04 1.49 1.46 1bj4A1 ILE 36 HG13 0.01 0.34 0.19 -0.04 1.21 1.71 1bj4A1 ILE 36 HG23 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1bj4A1 ILE 36 HD13 0.01 -0.03 -0.00 -0.04 0.88 0.81 1bj4A1 ILE 37 H -0.08 0.50 -0.20 -0.55 8.25 7.93 1bj4A1 ILE 37 HA -0.06 0.01 0.40 -0.75 4.18 3.78 1bj4A1 ILE 37 HB -0.20 0.18 0.18 -0.04 1.89 2.01 1bj4A1 ILE 37 HG12 -0.03 -0.05 0.02 -0.04 1.49 1.39 1bj4A1 ILE 37 HG13 -0.04 0.16 0.08 -0.04 1.21 1.37 1bj4A1 ILE 37 HG23 -0.09 -0.02 -0.06 -0.04 0.93 0.71 1bj4A1 ILE 37 HD13 -0.01 -0.03 -0.04 -0.04 0.88 0.76 1bj4A1 LYS 38 H -0.23 0.47 -0.10 -0.55 8.42 8.01 1bj4A1 LYS 38 HA -0.15 0.00 0.42 -0.75 4.32 3.84 1bj4A1 LYS 38 HB2 -0.17 0.08 0.23 -0.04 1.87 1.97 1bj4A1 LYS 38 HB3 -0.10 -0.02 0.01 -0.04 1.79 1.64 1bj4A1 LYS 38 HG2 -0.76 0.07 0.04 -0.04 1.46 0.77 1bj4A1 LYS 38 HG3 -0.25 -0.03 -0.00 -0.04 1.46 1.13 1bj4A1 LYS 38 HD2 -0.09 0.01 0.03 -0.04 1.69 1.60 1bj4A1 LYS 38 HD3 -0.17 -0.02 0.04 -0.04 1.68 1.49 1bj4A1 LYS 38 HE2 -0.27 -0.03 -0.01 -0.04 2.99 2.64 1bj4A1 LYS 38 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 1bj4A1 LYS 39 H -0.06 0.76 -0.00 -0.55 8.42 8.56 1bj4A1 LYS 39 HA -0.02 0.02 0.43 -0.75 4.32 4.00 1bj4A1 LYS 39 HB2 -0.02 0.08 0.14 -0.04 1.87 2.04 1bj4A1 LYS 39 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 1bj4A1 LYS 39 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 1bj4A1 LYS 39 HG3 -0.02 0.25 0.06 -0.04 1.46 1.70 1bj4A1 LYS 39 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.59 1bj4A1 LYS 39 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1bj4A1 LYS 39 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1bj4A1 LYS 39 HE3 0.00 -0.04 -0.11 -0.04 2.99 2.80 1bj4A1 GLU 40 H -0.03 0.54 -0.21 -0.55 8.60 8.35 1bj4A1 GLU 40 HA 0.00 0.01 0.48 -0.75 4.29 4.02 1bj4A1 GLU 40 HB2 -0.01 -0.00 0.12 -0.04 2.09 2.16 1bj4A1 GLU 40 HB3 -0.02 0.14 0.21 -0.04 1.99 2.27 1bj4A1 GLU 40 HG2 0.00 -0.05 -0.01 -0.04 2.34 2.24 1bj4A1 GLU 40 HG3 0.02 0.02 -0.22 -0.04 2.34 2.11 1bj4A1 SER 41 H -0.04 0.60 -0.04 -0.55 8.46 8.44 1bj4A1 SER 41 HA 0.00 0.01 0.44 -0.75 4.49 4.18 1bj4A1 SER 41 HB2 -0.05 0.00 0.14 -0.04 3.95 4.00 1bj4A1 SER 41 HB3 -0.05 0.11 0.16 -0.04 3.93 4.11 1bj4A1 ASN 42 H -0.02 0.46 -0.24 -0.55 8.53 8.17 1bj4A1 ASN 42 HA -0.02 0.04 0.46 -0.75 4.76 4.49 1bj4A1 ASN 42 HB2 -0.02 -0.01 0.12 -0.04 2.88 2.92 1bj4A1 ASN 42 HB3 -0.01 0.14 0.21 -0.04 2.79 3.08 1bj4A1 ASN 42 HD21 -0.00 -0.03 -0.08 -0.04 7.03 6.88 1bj4A1 ASN 42 HD22 -0.00 0.05 -0.07 -0.04 7.74 7.68 1bj4A1 ARG 43 H 0.00 0.53 -0.08 -0.55 8.46 8.36 1bj4A1 ARG 43 HA 0.01 0.01 0.37 -0.75 4.34 3.98 1bj4A1 ARG 43 HB2 0.01 0.02 0.13 -0.04 1.90 2.02 1bj4A1 ARG 43 HB3 0.02 0.09 0.19 -0.04 1.80 2.06 1bj4A1 ARG 43 HG2 0.03 0.01 -0.20 -0.04 1.67 1.47 1bj4A1 ARG 43 HG3 0.02 -0.01 0.01 -0.04 1.67 1.64 1bj4A1 ARG 43 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.13 1bj4A1 ARG 43 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.17 1bj4A1 GLN 44 H 0.03 0.54 -0.19 -0.55 8.47 8.31 1bj4A1 GLN 44 HA 0.10 -0.03 0.39 -0.75 4.36 4.07 1bj4A1 GLN 44 HB2 0.06 0.11 0.13 -0.04 2.15 2.41 1bj4A1 GLN 44 HB3 0.21 -0.01 0.00 -0.04 2.02 2.18 1bj4A1 GLN 44 HG2 0.16 -0.09 0.01 -0.04 2.40 2.44 1bj4A1 GLN 44 HG3 0.08 0.11 0.05 -0.04 2.39 2.58 1bj4A1 GLN 44 HE21 0.08 -0.07 -0.03 -0.04 6.97 6.91 1bj4A1 GLN 44 HE22 0.06 -0.03 -0.05 -0.04 7.69 7.63 1bj4A1 ARG 45 H -0.00 0.29 -0.32 -0.55 8.46 7.87 1bj4A1 ARG 45 HA -0.07 0.06 0.41 -0.75 4.34 3.99 1bj4A1 ARG 45 HB2 -0.04 0.10 0.20 -0.04 1.90 2.13 1bj4A1 ARG 45 HB3 -0.02 -0.00 0.17 -0.04 1.80 1.90 1bj4A1 ARG 45 HG2 -0.04 0.12 -0.05 -0.04 1.67 1.67 1bj4A1 ARG 45 HG3 -0.06 -0.07 0.03 -0.04 1.67 1.53 1bj4A1 ARG 45 HD2 -0.04 -0.04 0.01 -0.04 3.22 3.11 1bj4A1 ARG 45 HD3 -0.03 -0.08 0.00 -0.04 3.22 3.07 1bj4A1 VAL 46 H 0.00 0.47 0.02 -0.55 8.24 8.19 1bj4A1 VAL 46 HA 0.01 0.13 0.49 -0.75 4.13 4.01 1bj4A1 VAL 46 HB 0.01 -0.08 0.17 -0.04 2.12 2.19 1bj4A1 VAL 46 HG13 0.00 0.00 0.03 -0.04 0.97 0.97 1bj4A1 VAL 46 HG23 0.01 0.02 -0.06 -0.04 0.95 0.88 1bj4A1 GLY 47 H 0.03 0.20 -0.59 -0.55 8.43 7.53 1bj4A1 GLY 47 HA2 0.04 0.16 0.79 -0.51 4.01 4.48 1bj4A1 GLY 47 HA3 0.05 -0.04 0.28 -0.51 4.01 3.78 1bj4A1 LEU 48 H 0.05 0.72 0.32 -0.55 8.37 8.91 1bj4A1 LEU 48 HA 0.03 0.18 0.89 -0.75 4.35 4.70 1bj4A1 LEU 48 HB2 0.08 0.05 0.25 -0.04 1.64 1.98 1bj4A1 LEU 48 HB3 0.06 -0.09 0.04 -0.04 1.64 1.62 1bj4A1 LEU 48 HG 0.13 0.12 -0.11 -0.04 1.64 1.75 1bj4A1 LEU 48 HD13 0.32 -0.02 -0.02 -0.04 0.93 1.17 1bj4A1 LEU 48 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1bj4A1 GLU 49 H 0.09 0.32 0.04 -0.55 8.60 8.49 1bj4A1 GLU 49 HA 0.06 0.01 0.71 -0.75 4.29 4.31 1bj4A1 GLU 49 HB2 0.14 0.16 0.02 -0.04 2.09 2.37 1bj4A1 GLU 49 HB3 0.11 -0.03 0.08 -0.04 1.99 2.11 1bj4A1 GLU 49 HG2 -0.10 0.04 -0.05 -0.04 2.34 2.19 1bj4A1 GLU 49 HG3 -0.02 -0.07 -0.16 -0.04 2.34 2.05 1bj4A1 LEU 50 H 0.05 0.55 0.36 -0.55 8.37 8.78 1bj4A1 LEU 50 HA 0.10 0.30 0.96 -0.75 4.35 4.96 1bj4A1 LEU 50 HB2 0.06 0.23 0.11 -0.04 1.64 2.00 1bj4A1 LEU 50 HB3 0.07 -0.20 0.26 -0.04 1.64 1.73 1bj4A1 LEU 50 HG 0.10 0.01 -0.46 -0.04 1.64 1.26 1bj4A1 LEU 50 HD13 0.07 0.01 -0.13 -0.04 0.93 0.84 1bj4A1 LEU 50 HD23 0.22 0.02 -0.06 -0.04 0.89 1.03 1bj4A1 ILE 51 H 0.03 0.09 -0.04 -0.55 8.25 7.78 1bj4A1 ILE 51 HA 0.04 0.09 0.67 -0.75 4.18 4.23 1bj4A1 ILE 51 HB 0.02 0.01 0.08 -0.04 1.89 1.95 1bj4A1 ILE 51 HG12 0.03 -0.04 -0.21 -0.04 1.49 1.23 1bj4A1 ILE 51 HG13 0.03 0.05 -0.41 -0.04 1.21 0.84 1bj4A1 ILE 51 HG23 0.04 -0.05 -0.10 -0.04 0.93 0.78 1bj4A1 ILE 51 HD13 0.02 0.03 -0.08 -0.04 0.88 0.80 1bj4A1 ALA 52 H 0.06 0.23 0.12 -0.55 8.40 8.26 1bj4A1 ALA 52 HA 0.13 0.08 0.30 -0.75 4.34 4.09 1bj4A1 ALA 52 HB3 0.13 0.01 -0.02 -0.04 1.41 1.49 1bj4A1 SER 53 H 0.14 0.03 -0.32 -0.55 8.46 7.76 1bj4A1 SER 53 HA -0.15 0.10 0.53 -0.75 4.49 4.21 1bj4A1 SER 53 HB2 -0.01 -0.05 0.08 -0.04 3.95 3.94 1bj4A1 SER 53 HB3 0.09 -0.01 0.04 -0.04 3.93 4.01 1bj4A1 GLU 54 H 0.02 0.47 -0.41 -0.55 8.60 8.13 1bj4A1 GLU 54 HA -0.06 0.06 0.65 -0.75 4.29 4.19 1bj4A1 GLU 54 HB2 -0.05 0.16 0.01 -0.04 2.09 2.17 1bj4A1 GLU 54 HB3 -0.19 0.06 0.04 -0.04 1.99 1.86 1bj4A1 GLU 54 HG2 -0.01 -0.17 -0.12 -0.04 2.34 2.00 1bj4A1 GLU 54 HG3 -0.02 -0.04 -0.01 -0.04 2.34 2.22 1bj4A1 ASN 55 H -0.26 0.30 0.20 -0.55 8.53 8.23 1bj4A1 ASN 55 HA -0.22 0.08 0.23 -0.75 4.76 4.10 1bj4A1 ASN 55 HB2 -0.03 0.01 -0.49 -0.04 2.88 2.33 1bj4A1 ASN 55 HB3 -0.03 -0.04 -0.13 -0.04 2.79 2.55 1bj4A1 ASN 55 HD21 0.21 0.00 -0.09 -0.04 7.03 7.11 1bj4A1 ASN 55 HD22 0.06 0.05 -0.37 -0.04 7.74 7.44 1bj4A1 PHE 56 H 0.03 0.27 0.07 -0.55 8.34 8.16 1bj4A1 PHE 56 HA 0.01 0.10 0.87 -0.75 4.62 4.85 1bj4A1 PHE 56 HB2 -0.01 -0.00 0.08 -0.04 3.15 3.18 1bj4A1 PHE 56 HB3 -0.00 0.14 -0.03 -0.04 3.06 3.13 1bj4A1 PHE 56 HD2 0.01 0.03 0.01 -0.04 7.28 7.29 1bj4A1 PHE 56 HE2 0.01 -0.02 -0.09 -0.04 7.38 7.24 1bj4A1 PHE 56 HZ 0.01 0.05 -0.04 -0.04 7.32 7.30 1bj4A1 ALA 57 H 0.11 0.09 0.02 -0.55 8.40 8.07 1bj4A1 ALA 57 HA 0.06 0.31 0.54 -0.75 4.34 4.49 1bj4A1 ALA 57 HB3 0.04 -0.02 -0.06 -0.04 1.41 1.33 1bj4A1 SER 58 H 0.03 0.23 0.21 -0.55 8.46 8.38 1bj4A1 SER 58 HA 0.02 0.16 0.44 -0.75 4.49 4.35 1bj4A1 SER 58 HB2 0.00 -0.06 0.16 -0.04 3.95 4.01 1bj4A1 SER 58 HB3 0.01 0.19 0.16 -0.04 3.93 4.25 1bj4A1 ARG 59 H 0.01 0.20 0.21 -0.55 8.46 8.32 1bj4A1 ARG 59 HA 0.01 0.12 0.45 -0.75 4.34 4.17 1bj4A1 ARG 59 HB2 -0.00 0.09 0.26 -0.04 1.90 2.21 1bj4A1 ARG 59 HB3 -0.00 -0.07 0.15 -0.04 1.80 1.84 1bj4A1 ARG 59 HG2 0.00 -0.09 0.10 -0.04 1.67 1.64 1bj4A1 ARG 59 HG3 -0.00 0.18 0.14 -0.04 1.67 1.94 1bj4A1 ARG 59 HD2 -0.00 -0.08 -0.29 -0.04 3.22 2.81 1bj4A1 ARG 59 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1bj4A1 ALA 60 H 0.00 0.10 -0.08 -0.55 8.40 7.88 1bj4A1 ALA 60 HA -0.00 0.09 0.34 -0.75 4.34 4.02 1bj4A1 ALA 60 HB3 -0.00 0.03 0.04 -0.04 1.41 1.43 1bj4A1 VAL 61 H 0.01 0.11 -0.40 -0.55 8.24 7.41 1bj4A1 VAL 61 HA 0.01 0.05 0.45 -0.75 4.13 3.89 1bj4A1 VAL 61 HB 0.02 0.12 0.08 -0.04 2.12 2.29 1bj4A1 VAL 61 HG13 0.02 -0.03 -0.14 -0.04 0.97 0.78 1bj4A1 VAL 61 HG23 0.00 0.04 0.04 -0.04 0.95 0.99 1bj4A1 LEU 62 H 0.02 0.52 -0.14 -0.55 8.37 8.22 1bj4A1 LEU 62 HA 0.02 -0.01 0.35 -0.75 4.35 3.95 1bj4A1 LEU 62 HB2 0.01 0.11 0.08 -0.04 1.64 1.80 1bj4A1 LEU 62 HB3 0.02 -0.04 -0.01 -0.04 1.64 1.56 1bj4A1 LEU 62 HG 0.03 0.19 -0.11 -0.04 1.64 1.70 1bj4A1 LEU 62 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 1bj4A1 LEU 62 HD23 0.02 -0.03 -0.04 -0.04 0.89 0.80 1bj4A1 GLU 63 H 0.01 0.49 -0.32 -0.55 8.60 8.23 1bj4A1 GLU 63 HA 0.01 0.03 0.40 -0.75 4.29 3.97 1bj4A1 GLU 63 HB2 0.00 0.13 0.10 -0.04 2.09 2.28 1bj4A1 GLU 63 HB3 -0.00 -0.05 -0.04 -0.04 1.99 1.85 1bj4A1 GLU 63 HG2 0.00 -0.03 0.01 -0.04 2.34 2.27 1bj4A1 GLU 63 HG3 0.00 0.15 0.00 -0.04 2.34 2.45 1bj4A1 ALA 64 H 0.01 0.39 -0.21 -0.55 8.40 8.04 1bj4A1 ALA 64 HA 0.01 -0.02 0.42 -0.75 4.34 4.00 1bj4A1 ALA 64 HB3 0.01 0.03 0.05 -0.04 1.41 1.47 1bj4A1 LEU 65 H 0.03 0.34 -0.36 -0.55 8.37 7.83 1bj4A1 LEU 65 HA 0.12 -0.03 0.34 -0.75 4.35 4.03 1bj4A1 LEU 65 HB2 0.04 0.28 0.12 -0.04 1.64 2.04 1bj4A1 LEU 65 HB3 0.08 -0.05 -0.02 -0.04 1.64 1.62 1bj4A1 LEU 65 HG 0.03 0.12 0.01 -0.04 1.64 1.75 1bj4A1 LEU 65 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 1bj4A1 LEU 65 HD23 0.03 -0.01 -0.14 -0.04 0.89 0.73 1bj4A1 GLY 66 H 0.02 0.34 -0.27 -0.55 8.43 7.97 1bj4A1 GLY 66 HA2 -0.02 0.09 0.60 -0.51 4.01 4.17 1bj4A1 GLY 66 HA3 -0.01 -0.01 0.34 -0.51 4.01 3.82 1bj4A1 SER 67 H 0.01 0.33 -0.50 -0.55 8.46 7.76 1bj4A1 SER 67 HA -0.02 0.14 0.46 -0.75 4.49 4.31 1bj4A1 SER 67 HB2 -0.00 -0.13 0.16 -0.04 3.95 3.94 1bj4A1 SER 67 HB3 0.00 0.13 0.14 -0.04 3.93 4.17 1bj4A1 CYS 68 H -0.02 0.18 0.16 -0.55 8.50 8.28 1bj4A1 CYS 68 HA -0.03 0.15 0.42 -0.75 4.58 4.37 1bj4A1 CYS 68 HB2 -0.01 0.02 0.15 -0.04 2.97 3.08 1bj4A1 CYS 68 HB3 -0.02 0.07 0.15 -0.04 2.97 3.13 1bj4A1 LEU 69 H 0.00 0.08 -0.68 -0.55 8.37 7.23 1bj4A1 LEU 69 HA 0.03 0.05 0.37 -0.75 4.35 4.04 1bj4A1 LEU 69 HB2 0.07 0.10 -0.13 -0.04 1.64 1.64 1bj4A1 LEU 69 HB3 0.07 -0.08 -0.27 -0.04 1.64 1.32 1bj4A1 LEU 69 HG 0.02 -0.06 -0.04 -0.04 1.64 1.51 1bj4A1 LEU 69 HD13 0.04 0.06 -0.05 -0.04 0.93 0.94 1bj4A1 LEU 69 HD23 0.05 -0.00 -0.07 -0.04 0.89 0.82 1bj4A1 ASN 70 H -0.08 0.46 -0.38 -0.55 8.53 7.98 1bj4A1 ASN 70 HA -0.30 -0.08 0.40 -0.75 4.76 4.02 1bj4A1 ASN 70 HB2 -0.18 0.08 0.06 -0.04 2.88 2.81 1bj4A1 ASN 70 HB3 -0.26 -0.00 -0.08 -0.04 2.79 2.41 1bj4A1 ASN 70 HD21 -0.23 0.43 0.19 -0.04 7.03 7.38 1bj4A1 ASN 70 HD22 -0.16 0.42 0.04 -0.04 7.74 8.01 1bj4A1 ASN 71 H -0.05 0.30 -0.30 -0.55 8.53 7.93 1bj4A1 ASN 71 HA -0.04 0.11 0.47 -0.75 4.76 4.55 1bj4A1 ASN 71 HB2 0.00 0.06 0.09 -0.04 2.88 2.99 1bj4A1 ASN 71 HB3 0.01 -0.04 0.06 -0.04 2.79 2.78 1bj4A1 ASN 71 HD21 -0.03 -0.00 0.05 -0.04 7.03 7.01 1bj4A1 ASN 71 HD22 -0.01 0.00 0.09 -0.04 7.74 7.79 1bj4A1 LYS 72 H 0.01 0.15 -0.18 -0.55 8.42 7.85 1bj4A1 LYS 72 HA 0.09 0.07 0.57 -0.75 4.32 4.30 1bj4A1 LYS 72 HB2 0.06 -0.04 0.06 -0.04 1.87 1.91 1bj4A1 LYS 72 HB3 0.05 -0.02 0.08 -0.04 1.79 1.86 1bj4A1 LYS 72 HG2 0.07 -0.12 -0.04 -0.04 1.46 1.33 1bj4A1 LYS 72 HG3 0.08 0.04 -0.43 -0.04 1.46 1.11 1bj4A1 LYS 72 HD2 0.13 -0.06 0.10 -0.04 1.69 1.81 1bj4A1 LYS 72 HD3 0.08 -0.06 0.03 -0.04 1.68 1.69 1bj4A1 LYS 72 HE2 0.08 0.18 -0.03 -0.04 2.99 3.18 1bj4A1 LYS 72 HE3 0.13 0.11 -0.07 -0.04 2.99 3.11 1bj4A1 TYR 73 H 0.25 0.15 0.23 -0.55 8.29 8.37 1bj4A1 TYR 73 HA 0.05 0.12 0.69 -0.75 4.56 4.66 1bj4A1 TYR 73 HB2 0.20 0.04 0.23 -0.04 3.06 3.49 1bj4A1 TYR 73 HB3 0.31 -0.06 0.09 -0.04 2.98 3.28 1bj4A1 TYR 73 HD2 0.01 -0.03 0.06 -0.04 7.15 7.15 1bj4A1 TYR 73 HE2 0.05 -0.04 0.06 -0.04 6.85 6.88 1bj4A1 SER 74 H -0.06 0.20 0.11 -0.55 8.46 8.16 1bj4A1 SER 74 HA -0.02 0.19 0.78 -0.75 4.49 4.69 1bj4A1 SER 74 HB2 -0.06 -0.03 0.02 -0.04 3.95 3.85 1bj4A1 SER 74 HB3 0.01 -0.00 -0.24 -0.04 3.93 3.65 1bj4A1 GLU 75 H -0.23 0.05 -0.06 -0.55 8.60 7.81 1bj4A1 GLU 75 HA -0.77 0.13 0.37 -0.75 4.29 3.26 1bj4A1 GLU 75 HB2 -0.58 -0.10 0.09 -0.04 2.09 1.46 1bj4A1 GLU 75 HB3 -1.35 0.11 -0.03 -0.04 1.99 0.68 1bj4A1 GLU 75 HG2 -0.33 0.21 -0.37 -0.04 2.34 1.81 1bj4A1 GLU 75 HG3 -0.01 -0.15 -0.02 -0.04 2.34 2.13 1bj4A1 GLY 76 H -1.29 0.17 0.20 -0.55 8.43 6.96 1bj4A1 GLY 76 HA2 -0.57 0.05 0.29 -0.51 4.01 3.27 1bj4A1 GLY 76 HA3 -0.37 0.23 0.96 -0.51 4.01 4.31 1bj4A1 TYR 77 H -0.02 0.49 -0.00 -0.55 8.29 8.21 1bj4A1 TYR 77 HA -0.05 0.17 0.77 -0.75 4.56 4.70 1bj4A1 TYR 77 HB2 0.00 0.02 -0.06 -0.04 3.06 2.99 1bj4A1 TYR 77 HB3 -0.00 0.04 0.05 -0.04 2.98 3.03 1bj4A1 TYR 77 HD2 0.00 -0.01 -0.03 -0.04 7.15 7.07 1bj4A1 TYR 77 HE2 0.02 0.06 -0.03 -0.04 6.85 6.86 1bj4A1 PRO 78 HA 0.04 -0.06 0.48 -0.51 4.44 4.38 1bj4A1 PRO 78 HB2 0.06 0.07 0.09 -0.04 2.28 2.45 1bj4A1 PRO 78 HB3 0.04 0.01 0.10 -0.04 2.02 2.12 1bj4A1 PRO 78 HG2 0.06 0.04 0.03 -0.04 2.03 2.12 1bj4A1 PRO 78 HG3 0.04 -0.00 0.07 -0.04 2.03 2.10 1bj4A1 PRO 78 HD2 0.16 0.14 0.16 -0.04 3.68 4.10 1bj4A1 PRO 78 HD3 0.14 0.16 0.15 -0.04 3.65 4.06 1bj4A1 GLY 79 H 0.03 0.06 0.18 -0.55 8.43 8.15 1bj4A1 GLY 79 HA2 0.03 -0.04 0.32 -0.51 4.01 3.82 1bj4A1 GLY 79 HA3 0.04 0.13 0.42 -0.51 4.01 4.09 1bj4A1 GLN 80 H 0.07 0.43 -0.26 -0.55 8.47 8.16 1bj4A1 GLN 80 HA 0.09 0.11 0.52 -0.75 4.36 4.33 1bj4A1 GLN 80 HB2 0.10 0.10 -0.28 -0.04 2.15 2.03 1bj4A1 GLN 80 HB3 0.17 -0.08 -0.10 -0.04 2.02 1.97 1bj4A1 GLN 80 HG2 0.18 -0.04 0.12 -0.04 2.40 2.62 1bj4A1 GLN 80 HG3 0.13 0.03 0.05 -0.04 2.39 2.55 1bj4A1 GLN 80 HE21 0.11 -0.00 -0.02 -0.04 6.97 7.01 1bj4A1 GLN 80 HE22 0.13 0.00 -0.01 -0.04 7.69 7.77 1bj4A1 ARG 81 H 0.06 -0.01 0.05 -0.55 8.46 8.00 1bj4A1 ARG 81 HA -0.03 0.24 0.78 -0.75 4.34 4.57 1bj4A1 ARG 81 HB2 0.05 -0.04 -0.01 -0.04 1.90 1.86 1bj4A1 ARG 81 HB3 0.01 0.04 0.03 -0.04 1.80 1.84 1bj4A1 ARG 81 HG2 0.01 -0.14 -0.04 -0.04 1.67 1.47 1bj4A1 ARG 81 HG3 0.01 -0.13 -0.08 -0.04 1.67 1.43 1bj4A1 ARG 81 HD2 -0.08 0.04 -0.28 -0.04 3.22 2.86 1bj4A1 ARG 81 HD3 -0.10 0.07 -0.51 -0.04 3.22 2.63 1bj4A1 TYR 82 H 0.01 0.44 0.20 -0.55 8.29 8.40 1bj4A1 TYR 82 HA 0.01 0.13 0.65 -0.75 4.56 4.60 1bj4A1 TYR 82 HB2 -0.33 -0.00 0.13 -0.04 3.06 2.81 1bj4A1 TYR 82 HB3 -0.20 -0.04 -0.06 -0.04 2.98 2.64 1bj4A1 TYR 82 HD2 0.01 -0.01 -0.20 -0.04 7.15 6.91 1bj4A1 TYR 82 HE2 0.15 0.02 -0.06 -0.04 6.85 6.91 1bj4A1 TYR 83 H 0.04 0.05 0.09 -0.55 8.29 7.91 1bj4A1 TYR 83 HA 0.05 0.15 0.74 -0.75 4.56 4.74 1bj4A1 TYR 83 HB2 0.06 0.08 0.05 -0.04 3.06 3.21 1bj4A1 TYR 83 HB3 0.04 0.01 0.12 -0.04 2.98 3.11 1bj4A1 TYR 83 HD2 0.09 0.12 -0.15 -0.04 7.15 7.16 1bj4A1 TYR 83 HE2 -0.10 0.01 -0.02 -0.04 6.85 6.70 1bj4A1 GLY 84 H 0.12 0.10 0.10 -0.55 8.43 8.21 1bj4A1 GLY 84 HA2 0.06 0.14 0.61 -0.51 4.01 4.31 1bj4A1 GLY 84 HA3 0.05 0.02 0.33 -0.51 4.01 3.90 1bj4A1 GLY 85 H 0.01 0.11 0.14 -0.55 8.43 8.15 1bj4A1 GLY 85 HA2 -0.03 -0.02 0.36 -0.51 4.01 3.80 1bj4A1 GLY 85 HA3 0.02 0.14 0.42 -0.51 4.01 4.08 1bj4A1 THR 86 H -0.02 0.10 -0.04 -0.55 8.28 7.76 1bj4A1 THR 86 HA 0.01 0.27 0.95 -0.75 4.39 4.87 1bj4A1 THR 86 HB 0.01 -0.09 0.09 -0.04 4.32 4.29 1bj4A1 THR 86 HG23 0.04 0.07 -0.30 -0.04 1.22 0.99 1bj4A1 GLU 87 H -0.18 0.16 -0.07 -0.55 8.60 7.96 1bj4A1 GLU 87 HA -0.11 0.10 0.34 -0.75 4.29 3.87 1bj4A1 GLU 87 HB2 -0.24 0.09 0.08 -0.04 2.09 1.98 1bj4A1 GLU 87 HB3 -0.24 -0.01 0.11 -0.04 1.99 1.82 1bj4A1 GLU 87 HG2 -0.81 -0.03 0.01 -0.04 2.34 1.46 1bj4A1 GLU 87 HG3 -1.61 0.04 -0.21 -0.04 2.34 0.52 1bj4A1 PHE 88 H -0.25 0.11 -0.26 -0.55 8.34 7.39 1bj4A1 PHE 88 HA 0.01 0.18 0.64 -0.75 4.62 4.69 1bj4A1 PHE 88 HB2 0.01 0.03 0.03 -0.04 3.15 3.18 1bj4A1 PHE 88 HB3 0.01 0.05 0.02 -0.04 3.06 3.10 1bj4A1 PHE 88 HD2 0.01 0.04 -0.05 -0.04 7.28 7.25 1bj4A1 PHE 88 HE2 0.01 0.04 -0.04 -0.04 7.38 7.35 1bj4A1 PHE 88 HZ 0.01 0.04 -0.03 -0.04 7.32 7.30 1bj4A1 ILE 89 H 0.08 0.06 -0.18 -0.55 8.25 7.66 1bj4A1 ILE 89 HA 0.07 0.08 0.42 -0.75 4.18 4.01 1bj4A1 ILE 89 HB 0.03 0.05 0.09 -0.04 1.89 2.01 1bj4A1 ILE 89 HG12 0.08 -0.08 0.05 -0.04 1.49 1.50 1bj4A1 ILE 89 HG13 0.05 0.11 -0.04 -0.04 1.21 1.29 1bj4A1 ILE 89 HG23 0.01 0.01 -0.10 -0.04 0.93 0.82 1bj4A1 ILE 89 HD13 0.07 0.00 -0.04 -0.04 0.88 0.86 1bj4A1 ASP 90 H 0.02 0.72 -0.13 -0.55 8.40 8.46 1bj4A1 ASP 90 HA 0.02 0.05 0.42 -0.75 4.63 4.37 1bj4A1 ASP 90 HB2 -0.00 0.08 0.06 -0.04 2.71 2.80 1bj4A1 ASP 90 HB3 0.02 -0.02 0.01 -0.04 2.70 2.67 1bj4A1 GLU 91 H 0.06 0.26 -0.37 -0.55 8.60 8.00 1bj4A1 GLU 91 HA 0.04 0.05 0.41 -0.75 4.29 4.04 1bj4A1 GLU 91 HB2 0.14 0.06 0.25 -0.04 2.09 2.50 1bj4A1 GLU 91 HB3 0.09 -0.00 -0.03 -0.04 1.99 2.01 1bj4A1 GLU 91 HG2 0.06 -0.02 0.06 -0.04 2.34 2.40 1bj4A1 GLU 91 HG3 0.07 0.05 0.09 -0.04 2.34 2.50 1bj4A1 LEU 92 H 0.07 0.41 -0.25 -0.55 8.37 8.05 1bj4A1 LEU 92 HA 0.03 0.04 0.42 -0.75 4.35 4.09 1bj4A1 LEU 92 HB2 0.05 0.01 0.09 -0.04 1.64 1.76 1bj4A1 LEU 92 HB3 0.05 0.09 0.18 -0.04 1.64 1.92 1bj4A1 LEU 92 HG 0.02 0.01 -0.34 -0.04 1.64 1.29 1bj4A1 LEU 92 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.87 1bj4A1 LEU 92 HD23 0.03 0.00 -0.05 -0.04 0.89 0.84 1bj4A1 GLU 93 H 0.03 0.63 -0.01 -0.55 8.60 8.70 1bj4A1 GLU 93 HA 0.02 0.04 0.44 -0.75 4.29 4.04 1bj4A1 GLU 93 HB2 0.02 0.05 0.10 -0.04 2.09 2.22 1bj4A1 GLU 93 HB3 0.03 0.03 0.11 -0.04 1.99 2.12 1bj4A1 GLU 93 HG2 0.05 -0.00 -0.07 -0.04 2.34 2.27 1bj4A1 GLU 93 HG3 0.02 -0.04 0.04 -0.04 2.34 2.32 1bj4A1 THR 94 H 0.03 0.54 -0.19 -0.55 8.28 8.11 1bj4A1 THR 94 HA 0.02 0.04 0.43 -0.75 4.39 4.13 1bj4A1 THR 94 HB 0.03 0.10 0.11 -0.04 4.32 4.51 1bj4A1 THR 94 HG23 0.02 -0.02 -0.02 -0.04 1.22 1.17 1bj4A1 LEU 95 H 0.02 0.35 -0.35 -0.55 8.37 7.84 1bj4A1 LEU 95 HA 0.01 0.03 0.52 -0.75 4.35 4.16 1bj4A1 LEU 95 HB2 0.02 0.07 0.15 -0.04 1.64 1.84 1bj4A1 LEU 95 HB3 0.02 0.11 0.23 -0.04 1.64 1.96 1bj4A1 LEU 95 HG 0.00 -0.01 -0.22 -0.04 1.64 1.37 1bj4A1 LEU 95 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1bj4A1 LEU 95 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1bj4A1 CYS 96 H 0.01 0.63 -0.02 -0.55 8.50 8.57 1bj4A1 CYS 96 HA -0.00 0.01 0.41 -0.75 4.58 4.24 1bj4A1 CYS 96 HB2 0.00 0.08 0.15 -0.04 2.97 3.16 1bj4A1 CYS 96 HB3 -0.00 0.07 0.16 -0.04 2.97 3.15 1bj4A1 GLN 97 H -0.00 0.48 -0.24 -0.55 8.47 8.16 1bj4A1 GLN 97 HA -0.04 0.04 0.52 -0.75 4.36 4.13 1bj4A1 GLN 97 HB2 -0.04 -0.03 0.05 -0.04 2.15 2.08 1bj4A1 GLN 97 HB3 -0.04 -0.05 0.03 -0.04 2.02 1.91 1bj4A1 GLN 97 HG2 0.00 0.15 0.23 -0.04 2.40 2.74 1bj4A1 GLN 97 HG3 0.00 0.02 0.01 -0.04 2.39 2.38 1bj4A1 GLN 97 HE21 0.03 -0.02 0.02 -0.04 6.97 6.96 1bj4A1 GLN 97 HE22 0.02 0.00 0.03 -0.04 7.69 7.70 1bj4A1 LYS 98 H 0.00 0.36 -0.30 -0.55 8.42 7.93 1bj4A1 LYS 98 HA 0.01 0.03 0.42 -0.75 4.32 4.02 1bj4A1 LYS 98 HB2 0.01 0.16 0.21 -0.04 1.87 2.21 1bj4A1 LYS 98 HB3 0.00 0.09 0.20 -0.04 1.79 2.04 1bj4A1 LYS 98 HG2 -0.00 -0.03 -0.05 -0.04 1.46 1.34 1bj4A1 LYS 98 HG3 0.01 -0.02 0.06 -0.04 1.46 1.46 1bj4A1 LYS 98 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1bj4A1 LYS 98 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1bj4A1 LYS 98 HE2 -0.00 0.07 0.01 -0.04 2.99 3.03 1bj4A1 LYS 98 HE3 -0.01 -0.01 -0.08 -0.04 2.99 2.86 1bj4A1 ARG 99 H -0.00 0.59 -0.15 -0.55 8.46 8.34 1bj4A1 ARG 99 HA -0.02 0.02 0.38 -0.75 4.34 3.97 1bj4A1 ARG 99 HB2 -0.01 0.11 0.11 -0.04 1.90 2.07 1bj4A1 ARG 99 HB3 -0.03 -0.02 -0.10 -0.04 1.80 1.61 1bj4A1 ARG 99 HG2 -0.02 -0.05 -0.01 -0.04 1.67 1.55 1bj4A1 ARG 99 HG3 -0.01 0.16 0.06 -0.04 1.67 1.84 1bj4A1 ARG 99 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1bj4A1 ARG 99 HD3 -0.03 0.01 -0.05 -0.04 3.22 3.10 1bj4A1 ALA 100 H 0.02 0.43 -0.24 -0.55 8.40 8.07 1bj4A1 ALA 100 HA 0.16 0.03 0.34 -0.75 4.34 4.11 1bj4A1 ALA 100 HB3 0.05 0.02 -0.00 -0.04 1.41 1.44 1bj4A1 LEU 101 H 0.06 0.47 -0.37 -0.55 8.37 7.98 1bj4A1 LEU 101 HA 0.06 0.01 0.31 -0.75 4.35 3.97 1bj4A1 LEU 101 HB2 0.02 0.15 0.11 -0.04 1.64 1.88 1bj4A1 LEU 101 HB3 0.01 0.04 -0.04 -0.04 1.64 1.62 1bj4A1 LEU 101 HG 0.04 0.16 -0.02 -0.04 1.64 1.79 1bj4A1 LEU 101 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.86 1bj4A1 LEU 101 HD23 0.14 -0.05 -0.34 -0.04 0.89 0.61 1bj4A1 GLN 102 H -0.01 0.36 -0.20 -0.55 8.47 8.07 1bj4A1 GLN 102 HA -0.07 -0.01 0.48 -0.75 4.36 4.01 1bj4A1 GLN 102 HB2 -0.05 0.10 0.18 -0.04 2.15 2.34 1bj4A1 GLN 102 HB3 -0.06 -0.03 0.02 -0.04 2.02 1.91 1bj4A1 GLN 102 HG2 -0.03 -0.06 0.04 -0.04 2.40 2.31 1bj4A1 GLN 102 HG3 -0.02 0.26 0.10 -0.04 2.39 2.69 1bj4A1 GLN 102 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 1bj4A1 GLN 102 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 1bj4A1 ALA 103 H -0.09 0.65 -0.05 -0.55 8.40 8.37 1bj4A1 ALA 103 HA -0.25 0.04 0.32 -0.75 4.34 3.70 1bj4A1 ALA 103 HB3 -0.27 0.02 0.05 -0.04 1.41 1.17 1bj4A1 TYR 104 H -0.18 0.21 -0.71 -0.55 8.29 7.06 1bj4A1 TYR 104 HA -0.31 0.23 0.84 -0.75 4.56 4.57 1bj4A1 TYR 104 HB2 -0.96 0.04 -0.06 -0.04 3.06 2.04 1bj4A1 TYR 104 HB3 -1.22 -0.11 0.05 -0.04 2.98 1.65 1bj4A1 TYR 104 HD2 -0.24 0.18 -0.09 -0.04 7.15 6.96 1bj4A1 TYR 104 HE2 0.02 -0.05 -0.10 -0.04 6.85 6.68 1bj4A1 LYS 105 H -0.19 0.61 -0.18 -0.55 8.42 8.10 1bj4A1 LYS 105 HA -0.11 -0.01 0.37 -0.75 4.32 3.82 1bj4A1 LYS 105 HB2 -0.13 0.08 0.11 -0.04 1.87 1.89 1bj4A1 LYS 105 HB3 -0.08 -0.11 0.14 -0.04 1.79 1.70 1bj4A1 LYS 105 HG2 -0.09 0.00 0.03 -0.04 1.46 1.35 1bj4A1 LYS 105 HG3 -0.14 0.10 -0.24 -0.04 1.46 1.13 1bj4A1 LYS 105 HD2 -0.07 -0.03 -0.03 -0.04 1.69 1.52 1bj4A1 LYS 105 HD3 -0.05 -0.09 0.00 -0.04 1.68 1.50 1bj4A1 LYS 105 HE2 -0.08 0.14 -0.02 -0.04 2.99 2.99 1bj4A1 LYS 105 HE3 -0.04 -0.08 -0.01 -0.04 2.99 2.82 1bj4A1 LEU 106 H -0.15 0.57 0.03 -0.55 8.37 8.27 1bj4A1 LEU 106 HA -0.12 0.14 0.88 -0.75 4.35 4.50 1bj4A1 LEU 106 HB2 -0.15 -0.04 -0.04 -0.04 1.64 1.37 1bj4A1 LEU 106 HB3 -0.20 -0.03 -0.13 -0.04 1.64 1.24 1bj4A1 LEU 106 HG -0.63 0.01 -0.47 -0.04 1.64 0.51 1bj4A1 LEU 106 HD13 -1.07 -0.03 -0.14 -0.04 0.93 -0.36 1bj4A1 LEU 106 HD23 -1.41 0.02 -0.17 -0.04 0.89 -0.71 1bj4A1 ASP 107 H 0.14 0.17 0.10 -0.55 8.40 8.27 1bj4A1 ASP 107 HA 0.05 0.16 0.54 -0.75 4.63 4.63 1bj4A1 ASP 107 HB2 0.07 0.09 0.11 -0.04 2.71 2.94 1bj4A1 ASP 107 HB3 0.12 -0.02 0.19 -0.04 2.70 2.95 1bj4A1 PRO 108 HA 0.09 0.27 0.45 -0.51 4.44 4.74 1bj4A1 PRO 108 HB2 0.04 -0.04 0.03 -0.04 2.28 2.27 1bj4A1 PRO 108 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 1bj4A1 PRO 108 HG2 0.02 0.00 0.10 -0.04 2.03 2.11 1bj4A1 PRO 108 HG3 0.03 0.11 0.11 -0.04 2.03 2.24 1bj4A1 PRO 108 HD2 0.03 0.02 0.23 -0.04 3.68 3.93 1bj4A1 PRO 108 HD3 0.03 0.36 0.39 -0.04 3.65 4.39 1bj4A1 GLN 109 H 0.06 0.03 -0.42 -0.55 8.47 7.59 1bj4A1 GLN 109 HA 0.04 0.13 0.55 -0.75 4.36 4.32 1bj4A1 GLN 109 HB2 0.04 -0.02 0.00 -0.04 2.15 2.13 1bj4A1 GLN 109 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 1bj4A1 GLN 109 HG2 0.03 0.03 -0.00 -0.04 2.40 2.41 1bj4A1 GLN 109 HG3 0.03 -0.04 -0.04 -0.04 2.39 2.30 1bj4A1 GLN 109 HE21 0.02 -0.00 -0.00 -0.04 6.97 6.94 1bj4A1 GLN 109 HE22 0.02 0.01 0.00 -0.04 7.69 7.68 1bj4A1 CYS 110 H 0.09 0.41 -0.19 -0.55 8.50 8.25 1bj4A1 CYS 110 HA -0.06 0.28 0.84 -0.75 4.58 4.88 1bj4A1 CYS 110 HB2 0.13 -0.03 0.14 -0.04 2.97 3.17 1bj4A1 CYS 110 HB3 -0.11 0.03 0.09 -0.04 2.97 2.94 1bj4A1 TRP 111 H 0.19 0.38 0.05 -0.55 7.97 8.03 1bj4A1 TRP 111 HA -0.02 0.26 1.00 -0.75 4.62 5.11 1bj4A1 TRP 111 HB2 -0.04 -0.05 -0.17 -0.04 3.23 2.94 1bj4A1 TRP 111 HB3 -0.01 0.00 -0.10 -0.04 3.23 3.08 1bj4A1 TRP 111 HD1 -0.03 -0.13 -0.14 -0.04 7.22 6.88 1bj4A1 TRP 111 HE1 0.01 0.02 -0.07 -0.04 10.20 10.13 1bj4A1 TRP 111 HE3 0.08 -0.01 -0.20 -0.04 7.59 7.41 1bj4A1 TRP 111 HZ2 0.04 0.45 0.07 -0.04 7.44 7.96 1bj4A1 TRP 111 HZ3 0.06 -0.09 -0.50 -0.04 7.13 6.57 1bj4A1 TRP 111 HH2 -0.08 -0.00 -0.36 -0.04 7.19 6.71 1bj4A1 GLY 112 H -0.04 0.57 0.33 -0.55 8.43 8.75 1bj4A1 GLY 112 HA2 -0.06 0.17 0.79 -0.51 4.01 4.39 1bj4A1 GLY 112 HA3 -0.22 -0.01 0.25 -0.51 4.01 3.52 1bj4A1 VAL 113 H -0.20 0.23 0.17 -0.55 8.24 7.89 1bj4A1 VAL 113 HA -0.55 0.31 0.89 -0.75 4.13 4.03 1bj4A1 VAL 113 HB -0.44 0.06 -0.25 -0.04 2.12 1.44 1bj4A1 VAL 113 HG13 -0.15 -0.02 -0.08 -0.04 0.97 0.68 1bj4A1 VAL 113 HG23 -0.81 -0.01 -0.32 -0.04 0.95 -0.23 1bj4A1 ASN 114 H -0.11 0.69 0.32 -0.55 8.53 8.88 1bj4A1 ASN 114 HA 0.02 0.15 0.90 -0.75 4.76 5.07 1bj4A1 ASN 114 HB2 0.13 0.07 0.01 -0.04 2.88 3.04 1bj4A1 ASN 114 HB3 0.03 -0.05 0.19 -0.04 2.79 2.93 1bj4A1 ASN 114 HD21 0.28 0.06 0.02 -0.04 7.03 7.35 1bj4A1 ASN 114 HD22 -0.03 0.03 -0.05 -0.04 7.74 7.65 1bj4A1 VAL 115 H -0.00 0.21 0.08 -0.55 8.24 7.98 1bj4A1 VAL 115 HA -0.09 0.24 0.97 -0.75 4.13 4.49 1bj4A1 VAL 115 HB -0.04 0.02 0.11 -0.04 2.12 2.17 1bj4A1 VAL 115 HG13 -0.10 0.01 -0.28 -0.04 0.97 0.56 1bj4A1 VAL 115 HG23 -0.01 0.00 -0.04 -0.04 0.95 0.87 1bj4A1 GLN 116 H -0.00 0.01 -0.20 -0.55 8.47 7.74 1bj4A1 GLN 116 HA -0.05 0.16 0.71 -0.75 4.36 4.42 1bj4A1 GLN 116 HB2 -0.00 0.01 0.01 -0.04 2.15 2.12 1bj4A1 GLN 116 HB3 -0.14 -0.00 -0.04 -0.04 2.02 1.79 1bj4A1 GLN 116 HG2 -0.06 -0.04 -0.04 -0.04 2.40 2.22 1bj4A1 GLN 116 HG3 0.05 -0.09 -0.04 -0.04 2.39 2.27 1bj4A1 GLN 116 HE21 -0.68 0.60 0.17 -0.04 6.97 7.03 1bj4A1 GLN 116 HE22 -0.09 -0.14 0.05 -0.04 7.69 7.47 1bj4A1 PRO 117 HA -0.25 -0.03 0.33 -0.51 4.44 3.97 1bj4A1 PRO 117 HB2 -0.05 -0.00 -0.21 -0.04 2.28 1.97 1bj4A1 PRO 117 HB3 -0.06 -0.07 -0.16 -0.04 2.02 1.69 1bj4A1 PRO 117 HG2 -0.06 0.02 -0.22 -0.04 2.03 1.73 1bj4A1 PRO 117 HG3 -0.08 0.07 -0.10 -0.04 2.03 1.88 1bj4A1 PRO 117 HD2 -0.06 0.29 -0.22 -0.04 3.68 3.64 1bj4A1 PRO 117 HD3 -0.05 -0.07 -0.08 -0.04 3.65 3.42 1bj4A1 TYR 118 H -0.32 0.10 0.13 -0.55 8.29 7.65 1bj4A1 TYR 118 HA -0.16 0.16 0.44 -0.75 4.56 4.24 1bj4A1 TYR 118 HB2 -0.08 -0.08 0.05 -0.04 3.06 2.90 1bj4A1 TYR 118 HB3 -0.13 0.01 0.05 -0.04 2.98 2.87 1bj4A1 TYR 118 HD2 -0.28 -0.00 0.02 -0.04 7.15 6.85 1bj4A1 TYR 118 HE2 -0.25 -0.03 0.03 -0.04 6.85 6.57 1bj4A1 SER 119 H 0.05 0.15 -0.29 -0.55 8.46 7.82 1bj4A1 SER 119 HA 0.10 0.10 0.15 -0.75 4.49 4.08 1bj4A1 SER 119 HB2 0.08 0.13 -0.41 -0.04 3.95 3.71 1bj4A1 SER 119 HB3 0.08 -0.15 -0.05 -0.04 3.93 3.77 1bj4A1 GLY 120 H 0.11 0.15 0.07 -0.55 8.43 8.21 1bj4A1 GLY 120 HA2 -0.00 0.21 0.38 -0.51 4.01 4.09 1bj4A1 GLY 120 HA3 -0.02 0.02 0.25 -0.51 4.01 3.76 1bj4A1 SER 121 H 0.06 0.11 -0.05 -0.55 8.46 8.04 1bj4A1 SER 121 HA 0.09 0.03 0.39 -0.75 4.49 4.25 1bj4A1 SER 121 HB2 0.09 0.08 0.00 -0.04 3.95 4.08 1bj4A1 SER 121 HB3 0.12 0.04 -0.04 -0.04 3.93 4.01 1bj4A1 PRO 122 HA 0.07 0.13 0.37 -0.51 4.44 4.49 1bj4A1 PRO 122 HB2 -0.01 -0.05 -0.08 -0.04 2.28 2.10 1bj4A1 PRO 122 HB3 -0.00 0.14 0.01 -0.04 2.02 2.13 1bj4A1 PRO 122 HG2 0.10 0.05 -0.10 -0.04 2.03 2.04 1bj4A1 PRO 122 HG3 0.06 0.13 -0.08 -0.04 2.03 2.09 1bj4A1 PRO 122 HD2 0.05 -0.04 -0.55 -0.04 3.68 3.10 1bj4A1 PRO 122 HD3 0.07 0.05 -0.08 -0.04 3.65 3.65 1bj4A1 ALA 123 H 0.00 0.24 -0.60 -0.55 8.40 7.50 1bj4A1 ALA 123 HA -0.05 0.07 0.30 -0.75 4.34 3.91 1bj4A1 ALA 123 HB3 -0.03 0.07 0.04 -0.04 1.41 1.45 1bj4A1 ASN 124 H -0.04 0.40 -0.09 -0.55 8.53 8.26 1bj4A1 ASN 124 HA -0.30 0.05 0.33 -0.75 4.76 4.09 1bj4A1 ASN 124 HB2 0.03 0.02 0.12 -0.04 2.88 3.00 1bj4A1 ASN 124 HB3 -0.18 0.08 -0.11 -0.04 2.79 2.54 1bj4A1 ASN 124 HD21 0.11 -0.07 -0.16 -0.04 7.03 6.86 1bj4A1 ASN 124 HD22 0.16 -0.09 -0.14 -0.04 7.74 7.64 1bj4A1 PHE 125 H 0.06 0.49 -0.14 -0.55 8.34 8.20 1bj4A1 PHE 125 HA -0.11 0.02 0.27 -0.75 4.62 4.04 1bj4A1 PHE 125 HB2 0.08 -0.04 0.03 -0.04 3.15 3.18 1bj4A1 PHE 125 HB3 0.00 0.09 -0.02 -0.04 3.06 3.09 1bj4A1 PHE 125 HD2 0.20 -0.02 -0.19 -0.04 7.28 7.23 1bj4A1 PHE 125 HE2 0.23 0.08 -0.17 -0.04 7.38 7.47 1bj4A1 PHE 125 HZ -0.46 0.06 -0.08 -0.04 7.32 6.80 1bj4A1 ALA 126 H -0.02 0.40 -0.48 -0.55 8.40 7.75 1bj4A1 ALA 126 HA -0.02 0.05 0.28 -0.75 4.34 3.90 1bj4A1 ALA 126 HB3 -0.05 0.05 0.04 -0.04 1.41 1.41 1bj4A1 VAL 127 H -0.27 0.39 -0.24 -0.55 8.24 7.58 1bj4A1 VAL 127 HA -0.15 0.03 0.29 -0.75 4.13 3.54 1bj4A1 VAL 127 HB -0.36 0.11 0.09 -0.04 2.12 1.91 1bj4A1 VAL 127 HG13 -0.10 -0.02 -0.15 -0.04 0.97 0.66 1bj4A1 VAL 127 HG23 -0.11 0.07 -0.01 -0.04 0.95 0.86 1bj4A1 TYR 128 H -0.66 0.44 -0.15 -0.55 8.29 7.38 1bj4A1 TYR 128 HA -0.37 0.00 0.30 -0.75 4.56 3.74 1bj4A1 TYR 128 HB2 -0.96 0.07 -0.00 -0.04 3.06 2.13 1bj4A1 TYR 128 HB3 -1.58 0.03 -0.09 -0.04 2.98 1.30 1bj4A1 TYR 128 HD2 -0.21 -0.04 -0.14 -0.04 7.15 6.72 1bj4A1 TYR 128 HE2 0.05 -0.05 -0.14 -0.04 6.85 6.67 1bj4A1 THR 129 H -0.26 0.60 -0.21 -0.55 8.28 7.86 1bj4A1 THR 129 HA 0.15 -0.02 0.30 -0.75 4.39 4.06 1bj4A1 THR 129 HB -0.10 0.16 0.11 -0.04 4.32 4.45 1bj4A1 THR 129 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.06 1bj4A1 ALA 130 H -0.10 0.34 -0.37 -0.55 8.40 7.72 1bj4A1 ALA 130 HA -0.04 0.12 0.50 -0.75 4.34 4.16 1bj4A1 ALA 130 HB3 -0.10 -0.05 -0.15 -0.04 1.41 1.07 1bj4A1 LEU 131 H -0.09 0.42 0.00 -0.55 8.37 8.16 1bj4A1 LEU 131 HA -0.05 0.20 0.96 -0.75 4.35 4.70 1bj4A1 LEU 131 HB2 -0.19 -0.01 -0.04 -0.04 1.64 1.36 1bj4A1 LEU 131 HB3 -0.46 -0.00 -0.00 -0.04 1.64 1.14 1bj4A1 LEU 131 HG -0.22 0.04 -0.09 -0.04 1.64 1.32 1bj4A1 LEU 131 HD13 -0.60 -0.03 -0.08 -0.04 0.93 0.17 1bj4A1 LEU 131 HD23 -0.30 0.02 -0.17 -0.04 0.89 0.40 1bj4A1 VAL 132 H -0.03 0.31 0.14 -0.55 8.24 8.12 1bj4A1 VAL 132 HA 0.08 0.13 0.74 -0.75 4.13 4.33 1bj4A1 VAL 132 HB -0.23 0.05 0.08 -0.04 2.12 1.98 1bj4A1 VAL 132 HG13 0.08 0.04 -0.24 -0.04 0.97 0.80 1bj4A1 VAL 132 HG23 -0.05 -0.04 -0.14 -0.04 0.95 0.67 1bj4A1 GLU 133 H 0.17 0.33 -0.04 -0.55 8.60 8.52 1bj4A1 GLU 133 HA 0.15 0.08 0.33 -0.75 4.29 4.10 1bj4A1 GLU 133 HB2 0.09 0.27 -0.16 -0.04 2.09 2.25 1bj4A1 GLU 133 HB3 0.07 -0.01 0.04 -0.04 1.99 2.05 1bj4A1 GLU 133 HG2 0.04 -0.03 -0.01 -0.04 2.34 2.30 1bj4A1 GLU 133 HG3 0.05 0.03 -0.31 -0.04 2.34 2.07 1bj4A1 PRO 134 HA -0.44 0.13 0.45 -0.51 4.44 4.07 1bj4A1 PRO 134 HB2 0.01 -0.00 0.11 -0.04 2.28 2.36 1bj4A1 PRO 134 HB3 -0.17 0.03 0.11 -0.04 2.02 1.94 1bj4A1 PRO 134 HG2 -0.03 0.00 0.09 -0.04 2.03 2.05 1bj4A1 PRO 134 HG3 -0.14 0.01 0.10 -0.04 2.03 1.96 1bj4A1 PRO 134 HD2 0.02 0.11 0.16 -0.04 3.68 3.94 1bj4A1 PRO 134 HD3 0.02 0.13 0.20 -0.04 3.65 3.96 1bj4A1 HIS 135 H -0.42 0.70 0.44 -0.55 8.41 8.59 1bj4A1 HIS 135 HA 0.04 -0.04 0.21 -0.75 4.63 4.08 1bj4A1 HIS 135 HB2 0.01 0.22 -0.03 -0.04 3.26 3.43 1bj4A1 HIS 135 HB3 0.01 -0.06 0.12 -0.04 3.20 3.23 1bj4A1 HIS 135 HD2 -0.00 0.01 -0.18 -0.04 6.97 6.75 1bj4A1 HIS 135 HE1 -0.03 -0.00 -0.03 -0.04 7.75 7.65 1bj4A1 GLY 136 H 0.24 0.55 -0.32 -0.55 8.43 8.36 1bj4A1 GLY 136 HA2 0.09 0.04 0.51 -0.51 4.01 4.14 1bj4A1 GLY 136 HA3 0.15 0.24 0.27 -0.51 4.01 4.16 1bj4A1 ARG 137 H 0.00 0.17 0.25 -0.55 8.46 8.33 1bj4A1 ARG 137 HA 0.11 0.37 0.86 -0.75 4.34 4.93 1bj4A1 ARG 137 HB2 -0.22 0.10 0.16 -0.04 1.90 1.90 1bj4A1 ARG 137 HB3 -0.43 -0.06 -0.03 -0.04 1.80 1.24 1bj4A1 ARG 137 HG2 -0.24 0.00 0.01 -0.04 1.67 1.39 1bj4A1 ARG 137 HG3 -0.16 -0.00 0.06 -0.04 1.67 1.53 1bj4A1 ARG 137 HD2 -0.48 0.18 0.06 -0.04 3.22 2.94 1bj4A1 ARG 137 HD3 -1.92 -0.05 -0.06 -0.04 3.22 1.15 1bj4A1 ILE 138 H 0.25 0.66 0.35 -0.55 8.25 8.96 1bj4A1 ILE 138 HA 0.08 0.27 0.99 -0.75 4.18 4.76 1bj4A1 ILE 138 HB -0.04 -0.07 -0.11 -0.04 1.89 1.63 1bj4A1 ILE 138 HG12 -0.20 0.03 -0.17 -0.04 1.49 1.11 1bj4A1 ILE 138 HG13 -0.09 0.10 -0.57 -0.04 1.21 0.60 1bj4A1 ILE 138 HG23 -0.18 -0.02 -0.24 -0.04 0.93 0.46 1bj4A1 ILE 138 HD13 -0.89 -0.03 -0.19 -0.04 0.88 -0.27 1bj4A1 MET 139 H 0.11 0.52 0.36 -0.55 8.47 8.92 1bj4A1 MET 139 HA 0.06 0.38 1.09 -0.75 4.52 5.30 1bj4A1 MET 139 HB2 0.17 -0.04 0.15 -0.04 2.15 2.39 1bj4A1 MET 139 HB3 0.24 -0.09 0.02 -0.04 2.03 2.17 1bj4A1 MET 139 HG2 -0.07 0.25 0.04 -0.04 2.63 2.80 1bj4A1 MET 139 HG3 0.34 -0.04 -0.26 -0.04 2.56 2.56 1bj4A1 MET 139 HE3 -0.02 -0.02 -0.20 -0.04 2.10 1.82 1bj4A1 GLY 140 H -0.04 0.31 0.18 -0.55 8.43 8.33 1bj4A1 GLY 140 HA2 -0.07 0.17 0.87 -0.51 4.01 4.48 1bj4A1 GLY 140 HA3 -0.07 0.10 0.35 -0.51 4.01 3.88 1bj4A1 LEU 141 H -0.38 0.14 0.17 -0.55 8.37 7.76 1bj4A1 LEU 141 HA -1.05 0.13 0.50 -0.75 4.35 3.18 1bj4A1 LEU 141 HB2 -0.38 0.00 0.07 -0.04 1.64 1.30 1bj4A1 LEU 141 HB3 -0.15 -0.07 0.08 -0.04 1.64 1.46 1bj4A1 LEU 141 HG -0.19 0.10 -0.39 -0.04 1.64 1.13 1bj4A1 LEU 141 HD13 -0.22 0.02 -0.08 -0.04 0.93 0.61 1bj4A1 LEU 141 HD23 -0.21 0.06 -0.29 -0.04 0.89 0.41 1bj4A1 ASP 142 H -0.26 0.49 0.30 -0.55 8.40 8.38 1bj4A1 ASP 142 HA -0.08 0.12 0.39 -0.75 4.63 4.30 1bj4A1 ASP 142 HB2 -0.09 0.16 0.05 -0.04 2.71 2.79 1bj4A1 ASP 142 HB3 -0.07 -0.15 -0.00 -0.04 2.70 2.43 1bj4A1 LEU 143 H -0.05 0.21 0.13 -0.55 8.37 8.10 1bj4A1 LEU 143 HA -0.16 0.06 0.28 -0.75 4.35 3.78 1bj4A1 LEU 143 HB2 -0.35 0.11 0.06 -0.04 1.64 1.42 1bj4A1 LEU 143 HB3 -0.45 0.02 0.12 -0.04 1.64 1.30 1bj4A1 LEU 143 HG -0.37 0.00 -0.18 -0.04 1.64 1.05 1bj4A1 LEU 143 HD13 -0.30 0.05 -0.24 -0.04 0.93 0.40 1bj4A1 LEU 143 HD23 -1.25 -0.00 -0.05 -0.04 0.89 -0.45 1bj4A1 PRO 144 HA -0.09 0.08 0.39 -0.51 4.44 4.31 1bj4A1 PRO 144 HB2 -0.04 0.05 -0.01 -0.04 2.28 2.25 1bj4A1 PRO 144 HB3 -0.05 0.00 0.08 -0.04 2.02 2.01 1bj4A1 PRO 144 HG2 -0.03 0.05 -0.14 -0.04 2.03 1.87 1bj4A1 PRO 144 HG3 0.00 0.08 -0.00 -0.04 2.03 2.07 1bj4A1 PRO 144 HD2 -0.05 -0.02 0.00 -0.04 3.68 3.57 1bj4A1 PRO 144 HD3 -0.09 0.14 0.11 -0.04 3.65 3.76 1bj4A1 ASP 145 H -0.08 0.21 -0.89 -0.55 8.40 7.10 1bj4A1 ASP 145 HA -0.04 0.20 0.72 -0.75 4.63 4.75 1bj4A1 ASP 145 HB2 -0.09 0.08 0.02 -0.04 2.71 2.67 1bj4A1 ASP 145 HB3 -0.07 -0.04 0.14 -0.04 2.70 2.69 1bj4A1 GLY 146 H -0.07 0.39 -0.19 -0.55 8.43 8.01 1bj4A1 GLY 146 HA2 -0.05 0.00 0.32 -0.51 4.01 3.78 1bj4A1 GLY 146 HA3 -0.02 0.26 0.74 -0.51 4.01 4.47 1bj4A1 GLY 147 H -0.09 0.38 0.04 -0.55 8.43 8.21 1bj4A1 GLY 147 HA2 0.03 0.03 0.59 -0.51 4.01 4.16 1bj4A1 GLY 147 HA3 -0.04 0.36 0.02 -0.51 4.01 3.84 1bj4A1 HIS 148 H -0.18 0.20 0.09 -0.55 8.41 7.98 1bj4A1 HIS 148 HA -0.17 0.24 0.85 -0.75 4.63 4.80 1bj4A1 HIS 148 HB2 -0.31 0.07 -0.14 -0.04 3.26 2.84 1bj4A1 HIS 148 HB3 -0.97 -0.02 -0.07 -0.04 3.20 2.10 1bj4A1 HIS 148 HD2 -0.02 0.10 -0.02 -0.04 6.97 6.99 1bj4A1 HIS 148 HE1 0.01 0.02 -0.03 -0.04 7.75 7.72 1bj4A1 LEU 149 H -0.78 0.21 0.09 -0.55 8.37 7.33 1bj4A1 LEU 149 HA -0.10 0.15 0.25 -0.75 4.35 3.89 1bj4A1 LEU 149 HB2 -0.32 -0.03 0.10 -0.04 1.64 1.35 1bj4A1 LEU 149 HB3 -0.02 -0.01 -0.04 -0.04 1.64 1.53 1bj4A1 LEU 149 HG -0.29 0.02 0.03 -0.04 1.64 1.36 1bj4A1 LEU 149 HD13 -0.10 0.02 -0.01 -0.04 0.93 0.79 1bj4A1 LEU 149 HD23 -0.05 0.01 -0.04 -0.04 0.89 0.77 1bj4A1 THR 150 H 0.36 0.07 -0.30 -0.55 8.28 7.86 1bj4A1 THR 150 HA 0.29 0.02 0.31 -0.75 4.39 4.26 1bj4A1 THR 150 HB 0.36 0.08 0.02 -0.04 4.32 4.74 1bj4A1 THR 150 HG23 0.28 -0.02 -0.01 -0.04 1.22 1.43 1bj4A1 HIS 151 H 0.10 0.52 -0.63 -0.55 8.41 7.86 1bj4A1 HIS 151 HA 0.11 0.14 0.54 -0.75 4.63 4.66 1bj4A1 HIS 151 HB2 0.03 0.21 0.05 -0.04 3.26 3.51 1bj4A1 HIS 151 HB3 0.01 -0.06 0.10 -0.04 3.20 3.21 1bj4A1 HIS 151 HD2 0.20 0.06 -0.47 -0.04 6.97 6.72 1bj4A1 HIS 151 HE1 0.06 0.02 -0.41 -0.04 7.75 7.37 1bj4A1 GLY 152 H 0.17 0.34 -0.40 -0.55 8.43 7.98 1bj4A1 GLY 152 HA2 0.14 -0.15 0.19 -0.51 4.01 3.67 1bj4A1 GLY 152 HA3 0.09 0.26 0.66 -0.51 4.01 4.51 1bj4A1 PHE 153 H 0.15 0.14 0.09 -0.55 8.34 8.16 1bj4A1 PHE 153 HA -0.01 0.12 0.45 -0.75 4.62 4.42 1bj4A1 PHE 153 HB2 -0.02 0.16 -0.05 -0.04 3.15 3.19 1bj4A1 PHE 153 HB3 -0.00 -0.15 0.08 -0.04 3.06 2.94 1bj4A1 PHE 153 HD2 -0.02 -0.01 0.03 -0.04 7.28 7.24 1bj4A1 PHE 153 HE2 -0.03 0.02 -0.03 -0.04 7.38 7.30 1bj4A1 PHE 153 HZ -0.02 0.00 -0.05 -0.04 7.32 7.21 1bj4A1 MET 154 H -0.29 0.37 0.22 -0.55 8.47 8.22 1bj4A1 MET 154 HA -0.38 0.03 0.85 -0.75 4.52 4.27 1bj4A1 MET 154 HB2 -0.12 0.16 0.04 -0.04 2.15 2.20 1bj4A1 MET 154 HB3 -0.09 -0.05 -0.05 -0.04 2.03 1.80 1bj4A1 MET 154 HG2 -0.05 -0.14 -0.08 -0.04 2.63 2.32 1bj4A1 MET 154 HG3 -0.08 0.03 -0.19 -0.04 2.56 2.28 1bj4A1 MET 154 HE3 -0.02 0.00 -0.10 -0.04 2.10 1.94 1bj4A1 THR 155 H -0.22 0.64 0.27 -0.55 8.28 8.43 1bj4A1 THR 155 HA -0.15 0.22 0.90 -0.75 4.39 4.60 1bj4A1 THR 155 HB -0.09 -0.06 0.22 -0.04 4.32 4.35 1bj4A1 THR 155 HG23 -0.27 0.02 -0.09 -0.04 1.22 0.84 1bj4A1 ASP 156 H -0.06 0.13 0.16 -0.55 8.40 8.08 1bj4A1 ASP 156 HA -0.04 0.15 0.42 -0.75 4.63 4.41 1bj4A1 ASP 156 HB2 -0.03 -0.06 0.11 -0.04 2.71 2.68 1bj4A1 ASP 156 HB3 -0.02 0.07 0.06 -0.04 2.70 2.76 1bj4A1 LYS 157 H -0.06 -0.12 -0.23 -0.55 8.42 7.46 1bj4A1 LYS 157 HA -0.03 0.23 0.68 -0.75 4.32 4.44 1bj4A1 LYS 157 HB2 -0.04 -0.09 0.07 -0.04 1.87 1.76 1bj4A1 LYS 157 HB3 -0.03 0.05 -0.03 -0.04 1.79 1.74 1bj4A1 LYS 157 HG2 -0.02 0.08 -0.04 -0.04 1.46 1.44 1bj4A1 LYS 157 HG3 -0.03 -0.11 -0.08 -0.04 1.46 1.21 1bj4A1 LYS 157 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.58 1bj4A1 LYS 157 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1bj4A1 LYS 157 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.96 1bj4A1 LYS 157 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1bj4A1 LYS 158 H -0.09 -0.05 -0.01 -0.55 8.42 7.72 1bj4A1 LYS 158 HA -0.06 0.25 0.56 -0.75 4.32 4.32 1bj4A1 LYS 158 HB2 -0.05 0.11 0.01 -0.04 1.87 1.90 1bj4A1 LYS 158 HB3 -0.04 0.14 -0.22 -0.04 1.79 1.63 1bj4A1 LYS 158 HG2 -0.06 -0.14 -0.13 -0.04 1.46 1.08 1bj4A1 LYS 158 HG3 -0.08 -0.05 -0.27 -0.04 1.46 1.02 1bj4A1 LYS 158 HD2 -0.03 0.10 -0.11 -0.04 1.69 1.61 1bj4A1 LYS 158 HD3 -0.03 0.03 -0.11 -0.04 1.68 1.53 1bj4A1 LYS 158 HE2 -0.03 -0.05 -0.08 -0.04 2.99 2.79 1bj4A1 LYS 158 HE3 -0.03 -0.04 -0.10 -0.04 2.99 2.78 1bj4A1 LYS 159 H -0.06 0.26 0.11 -0.55 8.42 8.17 1bj4A1 LYS 159 HA -0.10 -0.00 0.75 -0.75 4.32 4.22 1bj4A1 LYS 159 HB2 -0.07 0.01 0.10 -0.04 1.87 1.87 1bj4A1 LYS 159 HB3 -0.04 -0.06 -0.32 -0.04 1.79 1.33 1bj4A1 LYS 159 HG2 -0.02 0.49 -0.14 -0.04 1.46 1.75 1bj4A1 LYS 159 HG3 -0.03 -0.08 -0.04 -0.04 1.46 1.27 1bj4A1 LYS 159 HD2 -0.04 -0.13 -0.05 -0.04 1.69 1.43 1bj4A1 LYS 159 HD3 -0.04 0.00 0.03 -0.04 1.68 1.63 1bj4A1 LYS 159 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 1bj4A1 LYS 159 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.90 1bj4A1 ILE 160 H -0.14 0.34 0.36 -0.55 8.25 8.25 1bj4A1 ILE 160 HA -0.02 0.19 0.74 -0.75 4.18 4.34 1bj4A1 ILE 160 HB -0.06 -0.03 0.02 -0.04 1.89 1.78 1bj4A1 ILE 160 HG12 -0.05 0.04 -0.14 -0.04 1.49 1.31 1bj4A1 ILE 160 HG13 -0.19 0.05 -0.22 -0.04 1.21 0.81 1bj4A1 ILE 160 HG23 0.15 -0.02 -0.18 -0.04 0.93 0.85 1bj4A1 ILE 160 HD13 -0.15 -0.02 -0.09 -0.04 0.88 0.58 1bj4A1 SER 161 H 0.10 0.34 0.25 -0.55 8.46 8.59 1bj4A1 SER 161 HA 0.12 0.12 0.57 -0.75 4.49 4.54 1bj4A1 SER 161 HB2 0.17 0.03 0.09 -0.04 3.95 4.20 1bj4A1 SER 161 HB3 0.17 -0.13 0.21 -0.04 3.93 4.14 1bj4A1 ALA 162 H 0.15 0.16 0.12 -0.55 8.40 8.28 1bj4A1 ALA 162 HA 0.15 0.17 0.33 -0.75 4.34 4.25 1bj4A1 ALA 162 HB3 0.20 0.03 0.04 -0.04 1.41 1.64 1bj4A1 THR 163 H 0.33 -0.02 -0.37 -0.55 8.28 7.67 1bj4A1 THR 163 HA 0.67 0.14 0.30 -0.75 4.39 4.75 1bj4A1 THR 163 HB 0.21 -0.15 -0.11 -0.04 4.32 4.23 1bj4A1 THR 163 HG23 -0.12 0.05 -0.36 -0.04 1.22 0.75 1bj4A1 SER 164 H 0.17 0.04 -0.29 -0.55 8.46 7.84 1bj4A1 SER 164 HA 0.12 0.13 0.39 -0.75 4.49 4.37 1bj4A1 SER 164 HB2 0.04 0.08 0.08 -0.04 3.95 4.11 1bj4A1 SER 164 HB3 0.02 0.07 -0.01 -0.04 3.93 3.96 1bj4A1 ILE 165 H 0.05 0.18 -0.35 -0.55 8.25 7.59 1bj4A1 ILE 165 HA -0.15 0.05 0.43 -0.75 4.18 3.76 1bj4A1 ILE 165 HB -0.31 -0.02 0.11 -0.04 1.89 1.62 1bj4A1 ILE 165 HG12 -0.13 0.02 -0.07 -0.04 1.49 1.27 1bj4A1 ILE 165 HG13 -0.05 0.07 -0.35 -0.04 1.21 0.84 1bj4A1 ILE 165 HG23 -0.80 -0.01 -0.12 -0.04 0.93 -0.04 1bj4A1 ILE 165 HD13 -0.07 -0.02 -0.16 -0.04 0.88 0.59 1bj4A1 PHE 166 H 0.10 0.39 -0.10 -0.55 8.34 8.18 1bj4A1 PHE 166 HA -0.31 0.17 0.76 -0.75 4.62 4.49 1bj4A1 PHE 166 HB2 -0.28 0.01 0.01 -0.04 3.15 2.86 1bj4A1 PHE 166 HB3 -0.63 -0.03 0.04 -0.04 3.06 2.40 1bj4A1 PHE 166 HD2 0.10 0.08 0.01 -0.04 7.28 7.43 1bj4A1 PHE 166 HE2 -0.00 -0.05 -0.03 -0.04 7.38 7.26 1bj4A1 PHE 166 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 1bj4A1 PHE 167 H 0.14 0.28 -0.18 -0.55 8.34 8.03 1bj4A1 PHE 167 HA 0.00 -0.01 0.77 -0.75 4.62 4.64 1bj4A1 PHE 167 HB2 -0.00 0.08 -0.04 -0.04 3.15 3.15 1bj4A1 PHE 167 HB3 -0.01 0.25 0.01 -0.04 3.06 3.28 1bj4A1 PHE 167 HD2 0.07 0.13 -0.13 -0.04 7.28 7.31 1bj4A1 PHE 167 HE2 -0.26 -0.04 -0.35 -0.04 7.38 6.69 1bj4A1 PHE 167 HZ -0.40 -0.01 -0.31 -0.04 7.32 6.56 1bj4A1 GLU 168 H 0.23 0.77 -0.07 -0.55 8.60 8.99 1bj4A1 GLU 168 HA 0.17 0.15 0.92 -0.75 4.29 4.78 1bj4A1 GLU 168 HB2 0.13 0.06 -0.06 -0.04 2.09 2.18 1bj4A1 GLU 168 HB3 0.20 -0.04 -0.02 -0.04 1.99 2.08 1bj4A1 GLU 168 HG2 0.22 -0.10 -0.30 -0.04 2.34 2.11 1bj4A1 GLU 168 HG3 0.12 0.06 -0.03 -0.04 2.34 2.45 1bj4A1 SER 169 H 0.15 0.15 0.04 -0.55 8.46 8.25 1bj4A1 SER 169 HA 0.22 0.41 1.18 -0.75 4.49 5.54 1bj4A1 SER 169 HB2 0.05 0.08 -0.05 -0.04 3.95 3.99 1bj4A1 SER 169 HB3 0.08 -0.02 -0.22 -0.04 3.93 3.72 1bj4A1 MET 170 H -0.07 0.66 0.36 -0.55 8.47 8.87 1bj4A1 MET 170 HA -0.18 0.09 0.66 -0.75 4.52 4.33 1bj4A1 MET 170 HB2 -0.95 0.06 -0.12 -0.04 2.15 1.10 1bj4A1 MET 170 HB3 -1.26 -0.01 0.03 -0.04 2.03 0.75 1bj4A1 MET 170 HG2 -0.29 0.11 -0.13 -0.04 2.63 2.28 1bj4A1 MET 170 HG3 -0.26 -0.04 0.06 -0.04 2.56 2.28 1bj4A1 MET 170 HE3 -0.27 0.00 -0.10 -0.04 2.10 1.69 1bj4A1 PRO 171 HA -0.11 0.21 0.83 -0.51 4.44 4.86 1bj4A1 PRO 171 HB2 -0.11 -0.03 0.01 -0.04 2.28 2.11 1bj4A1 PRO 171 HB3 -0.06 0.01 -0.05 -0.04 2.02 1.88 1bj4A1 PRO 171 HG2 -0.05 0.01 0.01 -0.04 2.03 1.96 1bj4A1 PRO 171 HG3 -0.01 -0.04 0.03 -0.04 2.03 1.96 1bj4A1 PRO 171 HD2 -0.10 0.13 0.19 -0.04 3.68 3.86 1bj4A1 PRO 171 HD3 -0.05 0.11 0.03 -0.04 3.65 3.70 1bj4A1 TYR 172 H -0.35 0.50 0.25 -0.55 8.29 8.14 1bj4A1 TYR 172 HA -0.07 0.17 0.76 -0.75 4.56 4.67 1bj4A1 TYR 172 HB2 -0.08 -0.04 0.06 -0.04 3.06 2.96 1bj4A1 TYR 172 HB3 -0.06 0.09 -0.02 -0.04 2.98 2.96 1bj4A1 TYR 172 HD2 -0.10 0.05 -0.28 -0.04 7.15 6.77 1bj4A1 TYR 172 HE2 -0.12 0.07 -0.14 -0.04 6.85 6.62 1bj4A1 LYS 173 H 0.07 0.16 0.10 -0.55 8.42 8.20 1bj4A1 LYS 173 HA -0.05 0.19 1.16 -0.75 4.32 4.86 1bj4A1 LYS 173 HB2 -0.00 0.01 0.01 -0.04 1.87 1.85 1bj4A1 LYS 173 HB3 -0.02 0.06 0.13 -0.04 1.79 1.92 1bj4A1 LYS 173 HG2 -0.04 -0.03 -0.17 -0.04 1.46 1.18 1bj4A1 LYS 173 HG3 -0.02 0.04 -0.31 -0.04 1.46 1.13 1bj4A1 LYS 173 HD2 -0.02 0.04 -0.06 -0.04 1.69 1.61 1bj4A1 LYS 173 HD3 -0.01 0.02 -0.03 -0.04 1.68 1.61 1bj4A1 LYS 173 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 1bj4A1 LYS 173 HE3 -0.01 0.05 0.02 -0.04 2.99 3.00 1bj4A1 VAL 174 H -0.03 0.17 0.15 -0.55 8.24 7.98 1bj4A1 VAL 174 HA -0.02 -0.03 0.65 -0.75 4.13 3.97 1bj4A1 VAL 174 HB -0.02 -0.04 0.08 -0.04 2.12 2.10 1bj4A1 VAL 174 HG13 0.03 -0.01 -0.44 -0.04 0.97 0.51 1bj4A1 VAL 174 HG23 -0.01 0.01 -0.16 -0.04 0.95 0.74 1bj4A1 ASN 175 H 0.04 0.74 0.19 -0.55 8.53 8.95 1bj4A1 ASN 175 HA 0.02 0.13 0.55 -0.75 4.76 4.70 1bj4A1 ASN 175 HB2 0.04 0.04 0.13 -0.04 2.88 3.05 1bj4A1 ASN 175 HB3 0.08 -0.11 0.22 -0.04 2.79 2.94 1bj4A1 ASN 175 HD21 0.03 0.08 0.04 -0.04 7.03 7.13 1bj4A1 ASN 175 HD22 0.04 0.04 0.04 -0.04 7.74 7.82 1bj4A1 PRO 176 HA 0.01 0.03 0.23 -0.51 4.44 4.20 1bj4A1 PRO 176 HB2 0.00 0.11 -0.10 -0.04 2.28 2.25 1bj4A1 PRO 176 HB3 0.00 -0.05 0.02 -0.04 2.02 1.95 1bj4A1 PRO 176 HG2 0.01 0.01 0.04 -0.04 2.03 2.05 1bj4A1 PRO 176 HG3 0.00 0.07 0.06 -0.04 2.03 2.13 1bj4A1 PRO 176 HD2 0.01 0.02 0.26 -0.04 3.68 3.93 1bj4A1 PRO 176 HD3 0.00 0.27 0.27 -0.04 3.65 4.15 1bj4A1 ASP 177 H 0.02 -0.04 -0.37 -0.55 8.40 7.47 1bj4A1 ASP 177 HA 0.02 0.21 0.56 -0.75 4.63 4.67 1bj4A1 ASP 177 HB2 0.03 -0.13 0.11 -0.04 2.71 2.68 1bj4A1 ASP 177 HB3 0.02 0.07 0.01 -0.04 2.70 2.76 1bj4A1 THR 178 H 0.06 -0.03 0.01 -0.55 8.28 7.77 1bj4A1 THR 178 HA 0.10 0.19 0.51 -0.75 4.39 4.43 1bj4A1 THR 178 HB 0.26 0.06 0.09 -0.04 4.32 4.69 1bj4A1 THR 178 HG23 0.05 0.01 0.04 -0.04 1.22 1.28 1bj4A1 GLY 179 H 0.07 0.57 -0.05 -0.55 8.43 8.47 1bj4A1 GLY 179 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 1bj4A1 GLY 179 HA3 -0.06 0.09 0.62 -0.51 4.01 4.15 1bj4A1 TYR 180 H 0.27 -0.01 -0.31 -0.55 8.29 7.69 1bj4A1 TYR 180 HA 0.21 0.16 0.68 -0.75 4.56 4.86 1bj4A1 TYR 180 HB2 0.05 -0.07 0.01 -0.04 3.06 3.02 1bj4A1 TYR 180 HB3 0.11 0.05 0.02 -0.04 2.98 3.12 1bj4A1 TYR 180 HD2 0.07 -0.04 -0.06 -0.04 7.15 7.07 1bj4A1 TYR 180 HE2 -0.02 0.04 0.02 -0.04 6.85 6.85 1bj4A1 ILE 181 H 0.24 0.16 0.13 -0.55 8.25 8.24 1bj4A1 ILE 181 HA -0.10 0.04 0.47 -0.75 4.18 3.83 1bj4A1 ILE 181 HB -0.58 -0.04 0.10 -0.04 1.89 1.34 1bj4A1 ILE 181 HG12 -0.29 0.04 -0.09 -0.04 1.49 1.11 1bj4A1 ILE 181 HG13 -0.60 0.01 0.03 -0.04 1.21 0.60 1bj4A1 ILE 181 HG23 -0.59 0.00 -0.33 -0.04 0.93 -0.03 1bj4A1 ILE 181 HD13 -0.37 0.01 -0.07 -0.04 0.88 0.41 1bj4A1 ASN 182 H -0.09 0.58 0.37 -0.55 8.53 8.85 1bj4A1 ASN 182 HA -0.03 0.09 0.68 -0.75 4.76 4.75 1bj4A1 ASN 182 HB2 -0.01 0.01 0.06 -0.04 2.88 2.90 1bj4A1 ASN 182 HB3 -0.03 0.08 0.20 -0.04 2.79 3.01 1bj4A1 ASN 182 HD21 0.01 0.06 0.02 -0.04 7.03 7.08 1bj4A1 ASN 182 HD22 0.00 0.07 0.00 -0.04 7.74 7.77 1bj4A1 TYR 183 H 0.02 0.36 0.17 -0.55 8.29 8.29 1bj4A1 TYR 183 HA -0.12 0.10 0.43 -0.75 4.56 4.22 1bj4A1 TYR 183 HB2 -0.05 0.02 0.08 -0.04 3.06 3.07 1bj4A1 TYR 183 HB3 -0.08 0.05 0.02 -0.04 2.98 2.94 1bj4A1 TYR 183 HD2 -0.09 0.04 0.02 -0.04 7.15 7.07 1bj4A1 TYR 183 HE2 -0.04 0.03 0.00 -0.04 6.85 6.80 1bj4A1 ASP 184 H 0.06 0.07 -0.15 -0.55 8.40 7.84 1bj4A1 ASP 184 HA 0.03 0.16 0.42 -0.75 4.63 4.48 1bj4A1 ASP 184 HB2 0.02 -0.07 0.08 -0.04 2.71 2.70 1bj4A1 ASP 184 HB3 0.01 0.09 -0.03 -0.04 2.70 2.73 1bj4A1 GLN 185 H -0.00 0.08 -0.18 -0.55 8.47 7.83 1bj4A1 GLN 185 HA -0.00 0.12 0.44 -0.75 4.36 4.16 1bj4A1 GLN 185 HB2 -0.00 -0.03 0.09 -0.04 2.15 2.16 1bj4A1 GLN 185 HB3 -0.00 0.05 0.05 -0.04 2.02 2.08 1bj4A1 GLN 185 HG2 -0.00 0.01 0.05 -0.04 2.40 2.41 1bj4A1 GLN 185 HG3 -0.00 0.03 0.05 -0.04 2.39 2.43 1bj4A1 GLN 185 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.93 1bj4A1 GLN 185 HE22 -0.00 0.04 0.00 -0.04 7.69 7.68 1bj4A1 LEU 186 H -0.04 0.23 -0.35 -0.55 8.37 7.67 1bj4A1 LEU 186 HA -0.03 0.06 0.43 -0.75 4.35 4.06 1bj4A1 LEU 186 HB2 -0.25 -0.04 0.06 -0.04 1.64 1.37 1bj4A1 LEU 186 HB3 -0.12 0.07 0.14 -0.04 1.64 1.69 1bj4A1 LEU 186 HG -0.12 0.07 -0.31 -0.04 1.64 1.24 1bj4A1 LEU 186 HD13 -0.11 -0.01 -0.06 -0.04 0.93 0.71 1bj4A1 LEU 186 HD23 -0.64 -0.01 -0.09 -0.04 0.89 0.11 1bj4A1 GLU 187 H -0.01 0.49 -0.11 -0.55 8.60 8.41 1bj4A1 GLU 187 HA -0.01 0.05 0.34 -0.75 4.29 3.92 1bj4A1 GLU 187 HB2 0.00 0.01 0.14 -0.04 2.09 2.19 1bj4A1 GLU 187 HB3 0.00 0.09 0.15 -0.04 1.99 2.19 1bj4A1 GLU 187 HG2 -0.00 0.03 -0.15 -0.04 2.34 2.17 1bj4A1 GLU 187 HG3 -0.00 0.02 0.04 -0.04 2.34 2.36 1bj4A1 GLU 188 H -0.01 0.27 -0.37 -0.55 8.60 7.95 1bj4A1 GLU 188 HA -0.01 0.09 0.46 -0.75 4.29 4.08 1bj4A1 GLU 188 HB2 -0.00 0.03 0.16 -0.04 2.09 2.23 1bj4A1 GLU 188 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 1bj4A1 GLU 188 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.30 1bj4A1 GLU 188 HG3 0.00 0.25 0.08 -0.04 2.34 2.62 1bj4A1 ASN 189 H -0.01 0.54 -0.01 -0.55 8.53 8.51 1bj4A1 ASN 189 HA -0.00 0.03 0.44 -0.75 4.76 4.47 1bj4A1 ASN 189 HB2 -0.01 0.06 0.16 -0.04 2.88 3.06 1bj4A1 ASN 189 HB3 -0.02 -0.01 0.03 -0.04 2.79 2.74 1bj4A1 ASN 189 HD21 -0.02 -0.07 0.01 -0.04 7.03 6.91 1bj4A1 ASN 189 HD22 -0.02 0.04 0.01 -0.04 7.74 7.72 1bj4A1 ALA 190 H 0.00 0.59 -0.21 -0.55 8.40 8.24 1bj4A1 ALA 190 HA 0.09 -0.01 0.41 -0.75 4.34 4.08 1bj4A1 ALA 190 HB3 0.02 0.04 0.03 -0.04 1.41 1.45 1bj4A1 ARG 191 H -0.03 0.33 -0.37 -0.55 8.46 7.83 1bj4A1 ARG 191 HA -0.11 0.11 0.43 -0.75 4.34 4.01 1bj4A1 ARG 191 HB2 -0.03 0.15 0.10 -0.04 1.90 2.07 1bj4A1 ARG 191 HB3 -0.03 -0.05 0.06 -0.04 1.80 1.74 1bj4A1 ARG 191 HG2 -0.00 -0.00 0.02 -0.04 1.67 1.64 1bj4A1 ARG 191 HG3 -0.01 0.12 0.08 -0.04 1.67 1.82 1bj4A1 ARG 191 HD2 -0.01 -0.01 0.06 -0.04 3.22 3.23 1bj4A1 ARG 191 HD3 0.00 -0.05 0.02 -0.04 3.22 3.14 1bj4A1 LEU 192 H -0.07 0.22 -0.40 -0.55 8.37 7.57 1bj4A1 LEU 192 HA -0.11 0.13 0.76 -0.75 4.35 4.38 1bj4A1 LEU 192 HB2 0.01 0.07 0.15 -0.04 1.64 1.83 1bj4A1 LEU 192 HB3 0.02 -0.04 0.02 -0.04 1.64 1.59 1bj4A1 LEU 192 HG -0.02 0.10 -0.03 -0.04 1.64 1.66 1bj4A1 LEU 192 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.83 1bj4A1 LEU 192 HD23 0.00 0.00 -0.05 -0.04 0.89 0.81 1bj4A1 PHE 193 H 0.05 0.45 0.08 -0.55 8.34 8.38 1bj4A1 PHE 193 HA -0.00 0.07 0.53 -0.75 4.62 4.47 1bj4A1 PHE 193 HB2 -0.01 -0.06 0.02 -0.04 3.15 3.06 1bj4A1 PHE 193 HB3 -0.02 -0.02 0.01 -0.04 3.06 2.99 1bj4A1 PHE 193 HD2 0.03 -0.02 -0.15 -0.04 7.28 7.10 1bj4A1 PHE 193 HE2 0.04 -0.03 -0.15 -0.04 7.38 7.20 1bj4A1 PHE 193 HZ 0.05 0.09 -0.35 -0.04 7.32 7.07 1bj4A1 HIS 194 H -0.13 0.45 0.01 -0.55 8.41 8.18 1bj4A1 HIS 194 HA 0.01 0.12 0.33 -0.75 4.63 4.34 1bj4A1 HIS 194 HB2 -0.13 0.15 0.22 -0.04 3.26 3.45 1bj4A1 HIS 194 HB3 -0.06 -0.01 0.12 -0.04 3.20 3.21 1bj4A1 HIS 194 HD2 -0.04 0.05 -0.28 -0.04 6.97 6.66 1bj4A1 HIS 194 HE1 0.00 -0.08 0.02 -0.04 7.75 7.65 1bj4A1 PRO 195 HA 0.03 0.02 0.30 -0.51 4.44 4.27 1bj4A1 PRO 195 HB2 0.14 -0.02 -0.21 -0.04 2.28 2.16 1bj4A1 PRO 195 HB3 0.31 -0.04 -0.13 -0.04 2.02 2.13 1bj4A1 PRO 195 HG2 0.09 0.08 -0.07 -0.04 2.03 2.10 1bj4A1 PRO 195 HG3 0.13 -0.07 -0.05 -0.04 2.03 2.00 1bj4A1 PRO 195 HD2 0.08 0.24 0.23 -0.04 3.68 4.18 1bj4A1 PRO 195 HD3 0.25 -0.02 0.07 -0.04 3.65 3.91 1bj4A1 LYS 196 H 0.05 0.58 0.35 -0.55 8.42 8.83 1bj4A1 LYS 196 HA 0.03 0.25 0.78 -0.75 4.32 4.62 1bj4A1 LYS 196 HB2 0.06 0.05 0.20 -0.04 1.87 2.14 1bj4A1 LYS 196 HB3 0.09 0.01 0.18 -0.04 1.79 2.02 1bj4A1 LYS 196 HG2 0.00 -0.03 0.17 -0.04 1.46 1.56 1bj4A1 LYS 196 HG3 0.04 0.03 0.18 -0.04 1.46 1.66 1bj4A1 LYS 196 HD2 0.02 -0.01 0.13 -0.04 1.69 1.78 1bj4A1 LYS 196 HD3 0.00 0.13 0.05 -0.04 1.68 1.82 1bj4A1 LYS 196 HE2 -0.02 0.05 0.05 -0.04 2.99 3.03 1bj4A1 LYS 196 HE3 0.00 -0.02 0.08 -0.04 2.99 3.01 1bj4A1 LEU 197 H 0.09 0.25 0.13 -0.55 8.37 8.29 1bj4A1 LEU 197 HA 0.16 0.18 0.71 -0.75 4.35 4.64 1bj4A1 LEU 197 HB2 0.16 0.12 -0.24 -0.04 1.64 1.64 1bj4A1 LEU 197 HB3 0.05 -0.02 -0.03 -0.04 1.64 1.60 1bj4A1 LEU 197 HG 0.15 0.02 -0.16 -0.04 1.64 1.62 1bj4A1 LEU 197 HD13 0.08 -0.01 -0.19 -0.04 0.93 0.76 1bj4A1 LEU 197 HD23 0.09 -0.03 -0.44 -0.04 0.89 0.46 1bj4A1 ILE 198 H 0.14 0.76 0.28 -0.55 8.25 8.88 1bj4A1 ILE 198 HA 0.12 0.19 1.04 -0.75 4.18 4.77 1bj4A1 ILE 198 HB 0.10 -0.00 0.09 -0.04 1.89 2.04 1bj4A1 ILE 198 HG12 0.11 0.00 -0.09 -0.04 1.49 1.47 1bj4A1 ILE 198 HG13 0.10 0.03 -0.28 -0.04 1.21 1.01 1bj4A1 ILE 198 HG23 0.08 -0.02 -0.18 -0.04 0.93 0.77 1bj4A1 ILE 198 HD13 0.04 0.00 -0.17 -0.04 0.88 0.71 1bj4A1 ILE 199 H 0.11 0.73 0.37 -0.55 8.25 8.91 1bj4A1 ILE 199 HA 0.04 0.37 0.98 -0.75 4.18 4.81 1bj4A1 ILE 199 HB -0.18 -0.06 0.23 -0.04 1.89 1.84 1bj4A1 ILE 199 HG12 0.09 -0.00 -0.15 -0.04 1.49 1.38 1bj4A1 ILE 199 HG13 0.02 0.05 -0.19 -0.04 1.21 1.04 1bj4A1 ILE 199 HG23 -0.53 -0.04 -0.21 -0.04 0.93 0.10 1bj4A1 ILE 199 HD13 -0.00 -0.00 -0.11 -0.04 0.88 0.73 1bj4A1 ALA 200 H 0.07 0.85 0.32 -0.55 8.40 9.08 1bj4A1 ALA 200 HA 0.13 0.11 0.81 -0.75 4.34 4.65 1bj4A1 ALA 200 HB3 0.22 -0.01 -0.01 -0.04 1.41 1.57 1bj4A1 GLY 201 H 0.03 0.39 0.06 -0.55 8.43 8.36 1bj4A1 GLY 201 HA2 0.13 0.07 0.42 -0.51 4.01 4.12 1bj4A1 GLY 201 HA3 0.11 0.04 0.41 -0.51 4.01 4.07 1bj4A1 THR 202 H 0.14 0.24 0.20 -0.55 8.28 8.32 1bj4A1 THR 202 HA 0.12 0.19 0.96 -0.75 4.39 4.91 1bj4A1 THR 202 HB 0.03 0.06 -0.01 -0.04 4.32 4.35 1bj4A1 THR 202 HG23 -0.15 -0.01 -0.29 -0.04 1.22 0.73 1bj4A1 SER 203 H 0.01 0.81 0.26 -0.55 8.46 8.99 1bj4A1 SER 203 HA 0.00 0.10 0.84 -0.75 4.49 4.68 1bj4A1 SER 203 HB2 0.13 -0.14 -0.23 -0.04 3.95 3.67 1bj4A1 SER 203 HB3 0.01 0.18 -0.13 -0.04 3.93 3.94 1bj4A1 CYS 204 H -0.04 0.35 0.12 -0.55 8.50 8.38 1bj4A1 CYS 204 HA -0.16 0.15 0.72 -0.75 4.58 4.53 1bj4A1 CYS 204 HB2 -0.07 0.02 -0.18 -0.04 2.97 2.70 1bj4A1 CYS 204 HB3 -0.05 -0.03 0.13 -0.04 2.97 2.98 1bj4A1 TYR 205 H -0.03 0.30 -0.11 -0.55 8.29 7.90 1bj4A1 TYR 205 HA -0.11 0.16 0.72 -0.75 4.56 4.58 1bj4A1 TYR 205 HB2 -0.06 0.05 -0.22 -0.04 3.06 2.79 1bj4A1 TYR 205 HB3 -0.05 -0.03 -0.02 -0.04 2.98 2.84 1bj4A1 TYR 205 HD2 -0.06 0.14 0.01 -0.04 7.15 7.20 1bj4A1 TYR 205 HE2 -0.04 0.15 -0.06 -0.04 6.85 6.85 1bj4A1 SER 206 H -0.42 0.22 0.10 -0.55 8.46 7.82 1bj4A1 SER 206 HA -0.20 0.12 0.62 -0.75 4.49 4.27 1bj4A1 SER 206 HB2 -0.20 0.00 0.37 -0.04 3.95 4.08 1bj4A1 SER 206 HB3 -0.21 -0.07 0.08 -0.04 3.93 3.70 1bj4A1 ARG 207 H -0.97 0.06 -0.18 -0.55 8.46 6.82 1bj4A1 ARG 207 HA -0.15 0.14 1.08 -0.75 4.34 4.66 1bj4A1 ARG 207 HB2 -0.54 -0.04 -0.00 -0.04 1.90 1.27 1bj4A1 ARG 207 HB3 -0.01 0.06 0.06 -0.04 1.80 1.87 1bj4A1 ARG 207 HG2 -0.61 -0.08 -0.16 -0.04 1.67 0.78 1bj4A1 ARG 207 HG3 -0.64 0.04 -0.05 -0.04 1.67 0.97 1bj4A1 ARG 207 HD2 -0.00 0.01 -0.05 -0.04 3.22 3.14 1bj4A1 ARG 207 HD3 -0.16 -0.03 -0.25 -0.04 3.22 2.74 1bj4A1 ASN 208 H 0.03 0.13 0.14 -0.55 8.53 8.28 1bj4A1 ASN 208 HA 0.07 0.06 0.41 -0.75 4.76 4.54 1bj4A1 ASN 208 HB2 0.05 -0.03 0.08 -0.04 2.88 2.94 1bj4A1 ASN 208 HB3 0.04 0.07 0.02 -0.04 2.79 2.89 1bj4A1 ASN 208 HD21 0.04 0.14 0.11 -0.04 7.03 7.27 1bj4A1 ASN 208 HD22 0.04 -0.03 0.07 -0.04 7.74 7.78 1bj4A1 LEU 209 H -0.13 0.14 0.13 -0.55 8.37 7.97 1bj4A1 LEU 209 HA 0.08 0.12 0.61 -0.75 4.35 4.40 1bj4A1 LEU 209 HB2 -1.12 0.01 0.01 -0.04 1.64 0.50 1bj4A1 LEU 209 HB3 -0.32 -0.01 -0.08 -0.04 1.64 1.19 1bj4A1 LEU 209 HG 0.02 0.05 -0.05 -0.04 1.64 1.62 1bj4A1 LEU 209 HD13 0.06 -0.03 -0.23 -0.04 0.93 0.69 1bj4A1 LEU 209 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.71 1bj4A1 GLU 210 H -0.00 0.17 0.05 -0.55 8.60 8.28 1bj4A1 GLU 210 HA -0.22 0.17 0.64 -0.75 4.29 4.13 1bj4A1 GLU 210 HB2 -1.15 0.00 0.19 -0.04 2.09 1.09 1bj4A1 GLU 210 HB3 -0.49 -0.09 0.15 -0.04 1.99 1.51 1bj4A1 GLU 210 HG2 -0.19 0.06 0.01 -0.04 2.34 2.18 1bj4A1 GLU 210 HG3 -0.11 0.06 -0.03 -0.04 2.34 2.22 1bj4A1 TYR 211 H -0.27 0.53 -0.06 -0.55 8.29 7.94 1bj4A1 TYR 211 HA -0.06 0.05 0.29 -0.75 4.56 4.08 1bj4A1 TYR 211 HB2 -0.12 0.03 0.07 -0.04 3.06 3.01 1bj4A1 TYR 211 HB3 0.03 0.05 -0.05 -0.04 2.98 2.97 1bj4A1 TYR 211 HD2 0.04 0.03 -0.07 -0.04 7.15 7.11 1bj4A1 TYR 211 HE2 0.03 0.12 -0.07 -0.04 6.85 6.89 1bj4A1 ALA 212 H -0.43 0.14 -0.10 -0.55 8.40 7.47 1bj4A1 ALA 212 HA -0.32 0.16 0.38 -0.75 4.34 3.81 1bj4A1 ALA 212 HB3 -0.31 0.03 0.03 -0.04 1.41 1.12 1bj4A1 ARG 213 H -0.23 0.05 -0.38 -0.55 8.46 7.35 1bj4A1 ARG 213 HA -0.12 0.10 0.42 -0.75 4.34 3.99 1bj4A1 ARG 213 HB2 -0.26 -0.01 0.06 -0.04 1.90 1.65 1bj4A1 ARG 213 HB3 -0.44 0.11 0.11 -0.04 1.80 1.54 1bj4A1 ARG 213 HG2 -0.46 -0.07 -0.04 -0.04 1.67 1.06 1bj4A1 ARG 213 HG3 -0.16 0.02 -0.22 -0.04 1.67 1.27 1bj4A1 ARG 213 HD2 -0.09 0.04 0.01 -0.04 3.22 3.14 1bj4A1 ARG 213 HD3 -0.15 0.01 -0.00 -0.04 3.22 3.04 1bj4A1 LEU 214 H -0.14 0.46 -0.10 -0.55 8.37 8.05 1bj4A1 LEU 214 HA -0.02 0.01 0.39 -0.75 4.35 3.97 1bj4A1 LEU 214 HB2 0.04 0.07 0.11 -0.04 1.64 1.83 1bj4A1 LEU 214 HB3 0.06 0.02 -0.09 -0.04 1.64 1.58 1bj4A1 LEU 214 HG -0.01 0.06 -0.03 -0.04 1.64 1.62 1bj4A1 LEU 214 HD13 0.07 -0.03 -0.17 -0.04 0.93 0.76 1bj4A1 LEU 214 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1bj4A1 ARG 215 H 0.00 0.67 -0.14 -0.55 8.46 8.44 1bj4A1 ARG 215 HA 0.06 0.02 0.38 -0.75 4.34 4.05 1bj4A1 ARG 215 HB2 0.08 0.04 0.09 -0.04 1.90 2.08 1bj4A1 ARG 215 HB3 0.04 0.03 0.16 -0.04 1.80 1.99 1bj4A1 ARG 215 HG2 0.07 0.03 0.07 -0.04 1.67 1.80 1bj4A1 ARG 215 HG3 0.05 -0.05 -0.20 -0.04 1.67 1.43 1bj4A1 ARG 215 HD2 0.06 -0.15 0.18 -0.04 3.22 3.28 1bj4A1 ARG 215 HD3 -0.11 0.19 0.16 -0.04 3.22 3.43 1bj4A1 LYS 216 H -0.01 0.35 -0.30 -0.55 8.42 7.90 1bj4A1 LYS 216 HA 0.02 0.05 0.44 -0.75 4.32 4.07 1bj4A1 LYS 216 HB2 -0.01 0.03 0.14 -0.04 1.87 1.98 1bj4A1 LYS 216 HB3 -0.03 0.13 0.21 -0.04 1.79 2.05 1bj4A1 LYS 216 HG2 -0.00 0.01 -0.23 -0.04 1.46 1.20 1bj4A1 LYS 216 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 1bj4A1 LYS 216 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.59 1bj4A1 LYS 216 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1bj4A1 LYS 216 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1bj4A1 LYS 216 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1bj4A1 ILE 217 H -0.01 0.47 -0.11 -0.55 8.25 8.05 1bj4A1 ILE 217 HA 0.00 0.02 0.35 -0.75 4.18 3.80 1bj4A1 ILE 217 HB -0.01 0.10 0.11 -0.04 1.89 2.05 1bj4A1 ILE 217 HG12 -0.01 -0.03 0.03 -0.04 1.49 1.44 1bj4A1 ILE 217 HG13 -0.03 0.24 0.09 -0.04 1.21 1.48 1bj4A1 ILE 217 HG23 -0.01 -0.01 -0.15 -0.04 0.93 0.72 1bj4A1 ILE 217 HD13 -0.00 -0.05 -0.05 -0.04 0.88 0.73 1bj4A1 ALA 218 H 0.04 0.47 -0.31 -0.55 8.40 8.05 1bj4A1 ALA 218 HA 0.06 0.01 0.30 -0.75 4.34 3.96 1bj4A1 ALA 218 HB3 0.11 0.06 -0.08 -0.04 1.41 1.46 1bj4A1 ASP 219 H 0.06 0.58 -0.04 -0.55 8.40 8.45 1bj4A1 ASP 219 HA 0.04 0.04 0.39 -0.75 4.63 4.35 1bj4A1 ASP 219 HB2 0.04 0.07 0.16 -0.04 2.71 2.94 1bj4A1 ASP 219 HB3 0.03 -0.06 0.04 -0.04 2.70 2.68 1bj4A1 GLU 220 H 0.02 0.41 -0.34 -0.55 8.60 8.15 1bj4A1 GLU 220 HA 0.01 -0.02 0.40 -0.75 4.29 3.94 1bj4A1 GLU 220 HB2 0.01 0.02 0.11 -0.04 2.09 2.18 1bj4A1 GLU 220 HB3 0.01 0.14 0.07 -0.04 1.99 2.17 1bj4A1 GLU 220 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 1bj4A1 GLU 220 HG3 0.01 -0.07 0.05 -0.04 2.34 2.29 1bj4A1 ASN 221 H 0.03 0.34 -0.34 -0.55 8.53 8.01 1bj4A1 ASN 221 HA 0.05 0.14 0.76 -0.75 4.76 4.95 1bj4A1 ASN 221 HB2 0.04 0.02 0.04 -0.04 2.88 2.94 1bj4A1 ASN 221 HB3 0.06 0.04 0.10 -0.04 2.79 2.95 1bj4A1 ASN 221 HD21 0.01 -0.12 -0.11 -0.04 7.03 6.77 1bj4A1 ASN 221 HD22 0.03 0.36 0.03 -0.04 7.74 8.11 1bj4A1 GLY 222 H 0.00 0.29 -0.37 -0.55 8.43 7.81 1bj4A1 GLY 222 HA2 -0.06 -0.04 0.30 -0.51 4.01 3.70 1bj4A1 GLY 222 HA3 -0.05 -0.03 0.37 -0.51 4.01 3.79 1bj4A1 ALA 223 H -0.01 0.49 -0.18 -0.55 8.40 8.16 1bj4A1 ALA 223 HA -0.09 0.30 0.79 -0.75 4.34 4.59 1bj4A1 ALA 223 HB3 0.05 0.02 -0.30 -0.04 1.41 1.14 1bj4A1 TYR 224 H 0.10 0.66 0.26 -0.55 8.29 8.76 1bj4A1 TYR 224 HA -0.13 0.10 0.63 -0.75 4.56 4.40 1bj4A1 TYR 224 HB2 0.02 0.03 0.16 -0.04 3.06 3.23 1bj4A1 TYR 224 HB3 0.03 -0.11 -0.04 -0.04 2.98 2.82 1bj4A1 TYR 224 HD2 -0.20 0.05 0.03 -0.04 7.15 6.98 1bj4A1 TYR 224 HE2 -0.05 0.05 0.01 -0.04 6.85 6.81 1bj4A1 LEU 225 H 0.92 0.17 0.17 -0.55 8.37 9.08 1bj4A1 LEU 225 HA 0.18 0.25 0.98 -0.75 4.35 5.01 1bj4A1 LEU 225 HB2 0.16 0.09 -0.00 -0.04 1.64 1.85 1bj4A1 LEU 225 HB3 0.10 -0.02 0.26 -0.04 1.64 1.94 1bj4A1 LEU 225 HG 0.11 -0.07 -0.32 -0.04 1.64 1.32 1bj4A1 LEU 225 HD13 0.12 0.05 -0.16 -0.04 0.93 0.90 1bj4A1 LEU 225 HD23 0.11 -0.00 -0.23 -0.04 0.89 0.73 1bj4A1 MET 226 H 0.13 0.75 0.20 -0.55 8.47 9.01 1bj4A1 MET 226 HA 0.09 0.26 1.11 -0.75 4.52 5.22 1bj4A1 MET 226 HB2 0.09 0.01 -0.10 -0.04 2.15 2.10 1bj4A1 MET 226 HB3 0.10 -0.00 -0.02 -0.04 2.03 2.07 1bj4A1 MET 226 HG2 0.03 0.05 -0.46 -0.04 2.63 2.22 1bj4A1 MET 226 HG3 0.03 -0.01 -0.18 -0.04 2.56 2.36 1bj4A1 MET 226 HE3 0.07 -0.03 -0.24 -0.04 2.10 1.85 1bj4A1 ALA 227 H -0.02 0.74 0.42 -0.55 8.40 9.00 1bj4A1 ALA 227 HA 0.06 0.16 0.93 -0.75 4.34 4.74 1bj4A1 ALA 227 HB3 -0.14 -0.00 0.14 -0.04 1.41 1.37 1bj4A1 ASP 228 H 0.05 0.49 -0.00 -0.55 8.40 8.38 1bj4A1 ASP 228 HA 0.02 0.22 0.81 -0.75 4.63 4.93 1bj4A1 ASP 228 HB2 0.09 0.08 -0.15 -0.04 2.71 2.69 1bj4A1 ASP 228 HB3 0.15 -0.06 0.08 -0.04 2.70 2.83 1bj4A1 MET 229 H -0.04 0.56 0.03 -0.55 8.47 8.46 1bj4A1 MET 229 HA 0.06 0.09 0.59 -0.75 4.52 4.51 1bj4A1 MET 229 HB2 -0.00 -0.03 0.05 -0.04 2.15 2.12 1bj4A1 MET 229 HB3 -0.10 0.03 0.03 -0.04 2.03 1.95 1bj4A1 MET 229 HG2 -0.12 0.23 -0.04 -0.04 2.63 2.66 1bj4A1 MET 229 HG3 -0.04 -0.08 -0.20 -0.04 2.56 2.21 1bj4A1 MET 229 HE3 0.10 0.00 -0.07 -0.04 2.10 2.09 1bj4A1 ALA 230 H 0.02 0.14 -0.51 -0.55 8.40 7.51 1bj4A1 ALA 230 HA -0.06 -0.09 0.38 -0.75 4.34 3.82 1bj4A1 ALA 230 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 1bj4A1 HIS 231 H 0.16 0.17 -0.11 -0.55 8.41 8.08 1bj4A1 HIS 231 HA -0.04 0.06 0.45 -0.75 4.63 4.35 1bj4A1 HIS 231 HB2 0.09 0.10 0.15 -0.04 3.26 3.56 1bj4A1 HIS 231 HB3 0.20 0.02 -0.05 -0.04 3.20 3.33 1bj4A1 HIS 231 HD2 0.04 -0.05 0.11 -0.04 6.97 7.03 1bj4A1 HIS 231 HE1 0.10 -0.17 -0.27 -0.04 7.75 7.37 1bj4A1 ILE 232 H 0.09 0.19 -0.15 -0.55 8.25 7.83 1bj4A1 ILE 232 HA -0.11 0.19 0.89 -0.75 4.18 4.40 1bj4A1 ILE 232 HB 0.07 -0.00 0.13 -0.04 1.89 2.04 1bj4A1 ILE 232 HG12 0.10 -0.04 0.04 -0.04 1.49 1.55 1bj4A1 ILE 232 HG13 0.08 0.04 -0.19 -0.04 1.21 1.10 1bj4A1 ILE 232 HG23 0.17 -0.01 -0.10 -0.04 0.93 0.95 1bj4A1 ILE 232 HD13 0.17 0.01 -0.03 -0.04 0.88 0.99 1bj4A1 SER 233 H 0.01 0.37 -0.23 -0.55 8.46 8.06 1bj4A1 SER 233 HA 0.12 0.01 0.28 -0.75 4.49 4.15 1bj4A1 SER 233 HB2 0.16 0.07 -0.08 -0.04 3.95 4.06 1bj4A1 SER 233 HB3 0.04 -0.06 -0.05 -0.04 3.93 3.81 1bj4A1 GLY 234 H 0.06 0.03 -0.41 -0.55 8.43 7.55 1bj4A1 GLY 234 HA2 0.33 0.14 0.34 -0.51 4.01 4.31 1bj4A1 GLY 234 HA3 0.18 0.38 0.09 -0.51 4.01 4.16 1bj4A1 LEU 235 H -0.02 0.04 -0.22 -0.55 8.37 7.63 1bj4A1 LEU 235 HA -0.10 0.08 0.42 -0.75 4.35 3.99 1bj4A1 LEU 235 HB2 -0.00 0.06 0.10 -0.04 1.64 1.76 1bj4A1 LEU 235 HB3 -0.05 0.02 -0.05 -0.04 1.64 1.52 1bj4A1 LEU 235 HG -0.13 -0.05 0.11 -0.04 1.64 1.54 1bj4A1 LEU 235 HD13 0.04 -0.02 0.03 -0.04 0.93 0.94 1bj4A1 LEU 235 HD23 -0.17 0.02 -0.00 -0.04 0.89 0.70 1bj4A1 VAL 236 H 0.08 0.60 -0.09 -0.55 8.24 8.28 1bj4A1 VAL 236 HA 0.07 0.11 0.33 -0.75 4.13 3.88 1bj4A1 VAL 236 HB 0.26 0.09 0.05 -0.04 2.12 2.47 1bj4A1 VAL 236 HG13 0.21 -0.00 -0.08 -0.04 0.97 1.06 1bj4A1 VAL 236 HG23 0.09 0.03 -0.06 -0.04 0.95 0.97 1bj4A1 ALA 237 H 0.11 0.35 -0.29 -0.55 8.40 8.03 1bj4A1 ALA 237 HA -0.44 0.12 0.43 -0.75 4.34 3.69 1bj4A1 ALA 237 HB3 -0.15 0.03 0.12 -0.04 1.41 1.37 1bj4A1 ALA 238 H 0.06 0.34 -0.17 -0.55 8.40 8.08 1bj4A1 ALA 238 HA 0.05 0.17 0.64 -0.75 4.34 4.44 1bj4A1 ALA 238 HB3 -0.00 -0.03 0.16 -0.04 1.41 1.49 1bj4A1 GLY 239 H -0.02 0.41 -0.63 -0.55 8.43 7.64 1bj4A1 GLY 239 HA2 -0.00 0.08 0.33 -0.51 4.01 3.90 1bj4A1 GLY 239 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 1bj4A1 VAL 240 H -0.11 0.31 -0.35 -0.55 8.24 7.54 1bj4A1 VAL 240 HA -0.14 0.06 0.39 -0.75 4.13 3.69 1bj4A1 VAL 240 HB -0.18 -0.07 0.01 -0.04 2.12 1.83 1bj4A1 VAL 240 HG13 -0.20 0.00 0.02 -0.04 0.97 0.76 1bj4A1 VAL 240 HG23 -0.73 -0.01 -0.14 -0.04 0.95 0.02 1bj4A1 VAL 241 H -0.01 0.27 -0.45 -0.55 8.24 7.50 1bj4A1 VAL 241 HA 0.03 0.16 0.69 -0.75 4.13 4.26 1bj4A1 VAL 241 HB 0.03 -0.13 -0.24 -0.04 2.12 1.73 1bj4A1 VAL 241 HG13 0.10 -0.02 -0.16 -0.04 0.97 0.84 1bj4A1 VAL 241 HG23 0.03 0.00 -0.05 -0.04 0.95 0.90 1bj4A1 PRO 242 HA 0.08 0.08 0.49 -0.51 4.44 4.57 1bj4A1 PRO 242 HB2 0.18 -0.07 0.04 -0.04 2.28 2.39 1bj4A1 PRO 242 HB3 0.13 0.03 0.08 -0.04 2.02 2.22 1bj4A1 PRO 242 HG2 0.08 -0.02 0.08 -0.04 2.03 2.12 1bj4A1 PRO 242 HG3 0.07 0.10 0.06 -0.04 2.03 2.22 1bj4A1 PRO 242 HD2 0.09 -0.01 0.19 -0.04 3.68 3.91 1bj4A1 PRO 242 HD3 0.05 0.22 0.18 -0.04 3.65 4.06 1bj4A1 SER 243 H 0.07 0.13 0.20 -0.55 8.46 8.32 1bj4A1 SER 243 HA 0.06 0.18 0.63 -0.75 4.49 4.61 1bj4A1 SER 243 HB2 0.05 0.20 0.16 -0.04 3.95 4.32 1bj4A1 SER 243 HB3 0.04 -0.05 0.16 -0.04 3.93 4.03 1bj4A1 PRO 244 HA -1.02 0.05 0.53 -0.51 4.44 3.50 1bj4A1 PRO 244 HB2 -0.74 0.01 0.04 -0.04 2.28 1.54 1bj4A1 PRO 244 HB3 -1.18 0.01 0.08 -0.04 2.02 0.89 1bj4A1 PRO 244 HG2 -0.86 0.08 -0.01 -0.04 2.03 1.20 1bj4A1 PRO 244 HG3 -0.37 -0.01 0.03 -0.04 2.03 1.64 1bj4A1 PRO 244 HD2 -0.02 0.17 0.23 -0.04 3.68 4.01 1bj4A1 PRO 244 HD3 -0.08 0.23 0.20 -0.04 3.65 3.97 1bj4A1 PHE 245 H -0.08 0.16 -0.23 -0.55 8.34 7.63 1bj4A1 PHE 245 HA -0.23 0.09 0.28 -0.75 4.62 4.00 1bj4A1 PHE 245 HB2 -0.36 0.04 -0.00 -0.04 3.15 2.79 1bj4A1 PHE 245 HB3 -0.63 0.09 -0.04 -0.04 3.06 2.43 1bj4A1 PHE 245 HD2 -1.60 0.01 -0.05 -0.04 7.28 5.60 1bj4A1 PHE 245 HE2 -1.18 -0.01 -0.10 -0.04 7.38 6.05 1bj4A1 PHE 245 HZ -2.18 -0.01 -0.13 -0.04 7.32 4.96 1bj4A1 GLU 246 H -0.06 0.13 -0.42 -0.55 8.60 7.70 1bj4A1 GLU 246 HA -0.00 0.15 0.40 -0.75 4.29 4.08 1bj4A1 GLU 246 HB2 -0.45 -0.02 0.04 -0.04 2.09 1.61 1bj4A1 GLU 246 HB3 -0.47 0.00 0.01 -0.04 1.99 1.49 1bj4A1 GLU 246 HG2 -0.05 0.05 0.02 -0.04 2.34 2.32 1bj4A1 GLU 246 HG3 -0.04 -0.05 0.00 -0.04 2.34 2.22 1bj4A1 HIS 247 H -0.07 0.12 -0.25 -0.55 8.41 7.68 1bj4A1 HIS 247 HA 0.00 0.29 0.93 -0.75 4.63 5.09 1bj4A1 HIS 247 HB2 0.04 -0.05 -0.15 -0.04 3.26 3.06 1bj4A1 HIS 247 HB3 0.03 0.01 -0.08 -0.04 3.20 3.12 1bj4A1 HIS 247 HD2 0.03 0.10 -0.08 -0.04 6.97 6.97 1bj4A1 HIS 247 HE1 0.07 0.04 -0.02 -0.04 7.75 7.79 1bj4A1 CYS 248 H 0.00 0.28 -0.00 -0.55 8.50 8.24 1bj4A1 CYS 248 HA -0.04 0.12 0.82 -0.75 4.58 4.71 1bj4A1 CYS 248 HB2 -0.09 0.01 -0.07 -0.04 2.97 2.78 1bj4A1 CYS 248 HB3 0.01 0.09 0.12 -0.04 2.97 3.15 1bj4A1 HIS 249 H 0.09 0.45 0.40 -0.55 8.41 8.80 1bj4A1 HIS 249 HA -0.12 0.17 0.71 -0.75 4.63 4.64 1bj4A1 HIS 249 HB2 0.14 -0.03 0.15 -0.04 3.26 3.48 1bj4A1 HIS 249 HB3 0.05 -0.04 0.08 -0.04 3.20 3.25 1bj4A1 HIS 249 HD2 0.15 0.01 0.03 -0.04 6.97 7.12 1bj4A1 HIS 249 HE1 0.07 0.13 0.06 -0.04 7.75 7.96 1bj4A1 VAL 250 H 0.16 0.34 0.29 -0.55 8.24 8.48 1bj4A1 VAL 250 HA 0.26 0.31 0.89 -0.75 4.13 4.83 1bj4A1 VAL 250 HB 0.05 -0.11 0.04 -0.04 2.12 2.07 1bj4A1 VAL 250 HG13 0.07 0.03 -0.09 -0.04 0.97 0.93 1bj4A1 VAL 250 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 1bj4A1 VAL 251 H 0.20 0.68 0.22 -0.55 8.24 8.80 1bj4A1 VAL 251 HA -0.13 0.16 1.07 -0.75 4.13 4.48 1bj4A1 VAL 251 HB -0.47 0.00 0.06 -0.04 2.12 1.67 1bj4A1 VAL 251 HG13 -0.66 -0.02 -0.16 -0.04 0.97 0.10 1bj4A1 VAL 251 HG23 -0.98 -0.01 -0.31 -0.04 0.95 -0.39 1bj4A1 THR 252 H -0.02 0.73 0.38 -0.55 8.28 8.82 1bj4A1 THR 252 HA 0.04 0.32 1.13 -0.75 4.39 5.14 1bj4A1 THR 252 HB -0.02 -0.01 0.07 -0.04 4.32 4.32 1bj4A1 THR 252 HG23 -0.03 0.02 -0.13 -0.04 1.22 1.03 1bj4A1 THR 253 H 0.01 0.55 0.34 -0.55 8.28 8.63 1bj4A1 THR 253 HA -0.02 -0.14 0.51 -0.75 4.39 3.99 1bj4A1 THR 253 HB 0.01 0.06 -0.42 -0.04 4.32 3.94 1bj4A1 THR 253 HG23 0.12 0.04 -0.34 -0.04 1.22 1.00 1bj4A1 THR 254 H -0.08 0.07 0.17 -0.55 8.28 7.89 1bj4A1 THR 254 HA -0.06 0.19 0.68 -0.75 4.39 4.44 1bj4A1 THR 254 HB -0.21 -0.12 0.11 -0.04 4.32 4.06 1bj4A1 THR 254 HG23 -0.43 0.01 -0.23 -0.04 1.22 0.52 1bj4A1 THR 255 H 0.06 0.34 0.14 -0.55 8.28 8.28 1bj4A1 THR 255 HA 0.03 0.26 0.85 -0.75 4.39 4.78 1bj4A1 THR 255 HB 0.05 -0.02 -0.06 -0.04 4.32 4.25 1bj4A1 THR 255 HG23 0.03 -0.00 -0.40 -0.04 1.22 0.80 1bj4A1 HIS 256 H -0.14 -0.14 -0.12 -0.55 8.41 7.46 1bj4A1 HIS 256 HA 0.01 0.20 0.52 -0.75 4.63 4.60 1bj4A1 HIS 256 HB2 -0.03 -0.09 0.08 -0.04 3.26 3.19 1bj4A1 HIS 256 HB3 -0.01 0.13 -0.38 -0.04 3.20 2.90 1bj4A1 HIS 256 HD2 -0.04 0.13 0.03 -0.04 6.97 7.04 1bj4A1 HIS 256 HE1 -0.01 -0.11 0.14 -0.04 7.75 7.74 1bj4A1 LYS 257 H 0.14 0.15 0.01 -0.55 8.42 8.17 1bj4A1 LYS 257 HA -0.05 0.26 0.14 -0.75 4.32 3.92 1bj4A1 LYS 257 HB2 -0.25 0.10 -0.20 -0.04 1.87 1.48 1bj4A1 LYS 257 HB3 -0.25 -0.01 0.22 -0.04 1.79 1.71 1bj4A1 LYS 257 HG2 -0.19 0.26 0.15 -0.04 1.46 1.63 1bj4A1 LYS 257 HG3 -0.22 -0.13 -0.03 -0.04 1.46 1.04 1bj4A1 LYS 257 HD2 -0.37 -0.12 -0.15 -0.04 1.69 1.01 1bj4A1 LYS 257 HD3 -0.61 0.02 -0.14 -0.04 1.68 0.91 1bj4A1 LYS 257 HE2 -0.18 0.03 0.02 -0.04 2.99 2.82 1bj4A1 LYS 257 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.86 1bj4A1 THR 258 H -0.13 0.20 0.20 -0.55 8.28 8.00 1bj4A1 THR 258 HA 0.02 0.15 0.30 -0.75 4.39 4.11 1bj4A1 THR 258 HB -0.08 -0.03 0.16 -0.04 4.32 4.33 1bj4A1 THR 258 HG23 -0.38 -0.00 0.17 -0.04 1.22 0.97 1bj4A1 LEU 259 H 0.04 0.47 -0.64 -0.55 8.37 7.70 1bj4A1 LEU 259 HA 0.30 0.14 0.63 -0.75 4.35 4.66 1bj4A1 LEU 259 HB2 0.09 -0.15 -0.15 -0.04 1.64 1.39 1bj4A1 LEU 259 HB3 0.07 0.22 -0.24 -0.04 1.64 1.64 1bj4A1 LEU 259 HG 0.04 0.01 -0.04 -0.04 1.64 1.61 1bj4A1 LEU 259 HD13 0.12 0.00 -0.14 -0.04 0.93 0.87 1bj4A1 LEU 259 HD23 0.11 -0.02 -0.08 -0.04 0.89 0.86 1bj4A1 ARG 260 H 0.10 0.38 -0.44 -0.55 8.46 7.94 1bj4A1 ARG 260 HA 0.07 -0.01 0.13 -0.75 4.34 3.78 1bj4A1 ARG 260 HB2 0.17 0.16 -0.26 -0.04 1.90 1.93 1bj4A1 ARG 260 HB3 0.06 -0.09 0.19 -0.04 1.80 1.92 1bj4A1 ARG 260 HG2 0.06 -0.05 -0.06 -0.04 1.67 1.57 1bj4A1 ARG 260 HG3 0.13 0.05 -0.26 -0.04 1.67 1.55 1bj4A1 ARG 260 HD2 -0.03 0.21 0.08 -0.04 3.22 3.44 1bj4A1 ARG 260 HD3 -0.26 -0.00 0.00 -0.04 3.22 2.92 1bj4A1 GLY 261 H 0.08 0.33 -0.22 -0.55 8.43 8.07 1bj4A1 GLY 261 HA2 0.03 0.07 0.69 -0.51 4.01 4.29 1bj4A1 GLY 261 HA3 0.04 0.08 0.23 -0.51 4.01 3.86 1bj4A1 CYS 262 H 0.03 0.09 -0.09 -0.55 8.50 7.98 1bj4A1 CYS 262 HA 0.00 0.12 0.55 -0.75 4.58 4.50 1bj4A1 CYS 262 HB2 -0.01 0.01 0.06 -0.04 2.97 2.99 1bj4A1 CYS 262 HB3 0.01 0.01 -0.01 -0.04 2.97 2.94 1bj4A1 ARG 263 H -0.09 0.13 0.09 -0.55 8.46 8.04 1bj4A1 ARG 263 HA -0.20 -0.09 0.46 -0.75 4.34 3.76 1bj4A1 ARG 263 HB2 -0.11 0.06 0.16 -0.04 1.90 1.98 1bj4A1 ARG 263 HB3 -0.25 -0.05 0.10 -0.04 1.80 1.55 1bj4A1 ARG 263 HG2 -0.34 -0.03 0.07 -0.04 1.67 1.32 1bj4A1 ARG 263 HG3 -0.16 0.05 0.09 -0.04 1.67 1.60 1bj4A1 ARG 263 HD2 -0.22 0.01 0.03 -0.04 3.22 3.01 1bj4A1 ARG 263 HD3 -0.83 -0.08 0.04 -0.04 3.22 2.31 1bj4A1 ALA 264 H 0.26 0.08 0.31 -0.55 8.40 8.51 1bj4A1 ALA 264 HA 0.06 0.33 -0.06 -0.75 4.34 3.92 1bj4A1 ALA 264 HB3 0.03 0.08 -0.10 -0.04 1.41 1.38 1bj4A1 GLY 265 H 0.01 0.70 0.02 -0.55 8.43 8.61 1bj4A1 GLY 265 HA2 0.01 0.07 0.60 -0.51 4.01 4.18 1bj4A1 GLY 265 HA3 -0.00 0.03 0.10 -0.51 4.01 3.63 1bj4A1 MET 266 H -0.03 0.51 0.27 -0.55 8.47 8.68 1bj4A1 MET 266 HA -0.11 0.29 0.85 -0.75 4.52 4.80 1bj4A1 MET 266 HB2 -0.11 -0.05 -0.14 -0.04 2.15 1.80 1bj4A1 MET 266 HB3 -0.44 0.02 -0.07 -0.04 2.03 1.50 1bj4A1 MET 266 HG2 -0.10 0.08 -0.10 -0.04 2.63 2.47 1bj4A1 MET 266 HG3 -0.04 -0.11 -0.58 -0.04 2.56 1.79 1bj4A1 MET 266 HE3 0.17 0.00 -0.20 -0.04 2.10 2.03 1bj4A1 ILE 267 H -0.20 0.57 0.28 -0.55 8.25 8.35 1bj4A1 ILE 267 HA -0.00 0.17 1.05 -0.75 4.18 4.64 1bj4A1 ILE 267 HB 0.04 -0.07 0.15 -0.04 1.89 1.98 1bj4A1 ILE 267 HG12 -0.04 0.01 -0.11 -0.04 1.49 1.31 1bj4A1 ILE 267 HG13 -0.05 -0.10 -0.35 -0.04 1.21 0.68 1bj4A1 ILE 267 HG23 0.09 0.01 -0.17 -0.04 0.93 0.81 1bj4A1 ILE 267 HD13 -0.05 0.00 -0.03 -0.04 0.88 0.77 1bj4A1 PHE 268 H 0.23 0.79 0.33 -0.55 8.34 9.14 1bj4A1 PHE 268 HA -0.12 0.27 0.99 -0.75 4.62 5.01 1bj4A1 PHE 268 HB2 0.04 -0.08 0.16 -0.04 3.15 3.23 1bj4A1 PHE 268 HB3 0.19 0.07 -0.02 -0.04 3.06 3.26 1bj4A1 PHE 268 HD2 -0.11 0.11 -0.15 -0.04 7.28 7.10 1bj4A1 PHE 268 HE2 -0.15 0.00 -0.35 -0.04 7.38 6.85 1bj4A1 PHE 268 HZ -0.06 0.05 -0.17 -0.04 7.32 7.10 1bj4A1 TYR 269 H -0.19 0.63 0.32 -0.55 8.29 8.49 1bj4A1 TYR 269 HA 0.16 0.22 0.97 -0.75 4.56 5.16 1bj4A1 TYR 269 HB2 -0.09 0.02 -0.07 -0.04 3.06 2.88 1bj4A1 TYR 269 HB3 -0.01 0.00 -0.21 -0.04 2.98 2.73 1bj4A1 TYR 269 HD2 -0.03 0.07 -0.41 -0.04 7.15 6.74 1bj4A1 TYR 269 HE2 -0.05 -0.00 -0.21 -0.04 6.85 6.54 1bj4A1 ARG 270 H -0.33 0.39 0.30 -0.55 8.46 8.28 1bj4A1 ARG 270 HA -1.11 0.23 0.70 -0.75 4.34 3.41 1bj4A1 ARG 270 HB2 -1.08 -0.13 0.23 -0.04 1.90 0.87 1bj4A1 ARG 270 HB3 -1.11 0.09 0.08 -0.04 1.80 0.82 1bj4A1 ARG 270 HG2 -1.78 -0.05 0.09 -0.04 1.67 -0.11 1bj4A1 ARG 270 HG3 -0.56 -0.08 0.27 -0.04 1.67 1.26 1bj4A1 ARG 270 HD2 -0.44 0.09 0.04 -0.04 3.22 2.88 1bj4A1 ARG 270 HD3 -0.29 -0.05 0.05 -0.04 3.22 2.88 1bj4A1 LYS 271 H -0.34 0.91 0.28 -0.55 8.42 8.71 1bj4A1 LYS 271 HA 0.07 0.01 0.73 -0.75 4.32 4.38 1bj4A1 LYS 271 HB2 -0.00 0.02 -0.55 -0.04 1.87 1.29 1bj4A1 LYS 271 HB3 0.05 -0.06 -0.03 -0.04 1.79 1.71 1bj4A1 LYS 271 HG2 0.15 -0.11 -0.15 -0.04 1.46 1.31 1bj4A1 LYS 271 HG3 0.12 0.03 -0.57 -0.04 1.46 1.01 1bj4A1 LYS 271 HD2 0.17 -0.14 -0.24 -0.04 1.69 1.44 1bj4A1 LYS 271 HD3 0.07 0.27 -0.52 -0.04 1.68 1.46 1bj4A1 LYS 271 HE2 0.06 0.04 -0.07 -0.04 2.99 2.97 1bj4A1 LYS 271 HE3 0.08 -0.11 -0.06 -0.04 2.99 2.87 1bj4A1 GLY 272 H 0.09 0.05 0.16 -0.55 8.43 8.18 1bj4A1 GLY 272 HA2 0.04 -0.01 0.39 -0.51 4.01 3.91 1bj4A1 GLY 272 HA3 0.05 0.21 0.70 -0.51 4.01 4.46 1bj4A1 VAL 273 H 0.00 0.12 0.17 -0.55 8.24 7.99 1bj4A1 VAL 273 HA -0.10 0.04 0.49 -0.75 4.13 3.80 1bj4A1 VAL 273 HB -0.03 0.02 0.08 -0.04 2.12 2.15 1bj4A1 VAL 273 HG13 -0.07 0.01 -0.22 -0.04 0.97 0.64 1bj4A1 VAL 273 HG23 -0.02 -0.01 0.02 -0.04 0.95 0.90 1bj4A1 LYS 274 H -0.30 0.55 0.45 -0.55 8.42 8.56 1bj4A1 LYS 274 HA -0.88 0.13 0.63 -0.75 4.32 3.44 1bj4A1 LYS 274 HB2 -1.18 -0.08 -0.15 -0.04 1.87 0.41 1bj4A1 LYS 274 HB3 -0.38 0.04 -0.09 -0.04 1.79 1.31 1bj4A1 LYS 274 HG2 -0.22 0.00 -0.27 -0.04 1.46 0.93 1bj4A1 LYS 274 HG3 -0.39 0.01 -0.03 -0.04 1.46 1.00 1bj4A1 LYS 274 HD2 -0.15 -0.08 -0.09 -0.04 1.69 1.33 1bj4A1 LYS 274 HD3 -0.15 -0.00 -0.13 -0.04 1.68 1.36 1bj4A1 LYS 274 HE2 -0.09 0.00 -0.08 -0.04 2.99 2.78 1bj4A1 LYS 274 HE3 -0.04 0.01 -0.06 -0.04 2.99 2.86 1bj4A1 SER 275 H -0.17 0.43 0.29 -0.55 8.46 8.46 1bj4A1 SER 275 HA -0.07 0.14 0.54 -0.75 4.49 4.34 1bj4A1 SER 275 HB2 -0.05 0.01 0.13 -0.04 3.95 4.00 1bj4A1 SER 275 HB3 -0.08 0.14 -0.16 -0.04 3.93 3.80 1bj4A1 VAL 276 H -0.04 0.28 0.18 -0.55 8.24 8.12 1bj4A1 VAL 276 HA -0.04 0.20 0.83 -0.75 4.13 4.36 1bj4A1 VAL 276 HB -0.02 0.03 -0.17 -0.04 2.12 1.92 1bj4A1 VAL 276 HG13 -0.03 -0.01 -0.24 -0.04 0.97 0.65 1bj4A1 VAL 276 HG23 -0.02 -0.01 -0.16 -0.04 0.95 0.73 1bj4A1 ASP 277 H -0.02 0.34 0.01 -0.55 8.40 8.19 1bj4A1 ASP 277 HA -0.02 0.23 0.79 -0.75 4.63 4.88 1bj4A1 ASP 277 HB2 -0.02 0.18 0.11 -0.04 2.71 2.94 1bj4A1 ASP 277 HB3 -0.02 -0.29 0.17 -0.04 2.70 2.52 1bj4A1 PRO 278 HA -0.01 0.11 0.38 -0.51 4.44 4.41 1bj4A1 PRO 278 HB2 -0.01 -0.03 0.09 -0.04 2.28 2.28 1bj4A1 PRO 278 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1bj4A1 PRO 278 HG2 -0.01 0.06 0.10 -0.04 2.03 2.14 1bj4A1 PRO 278 HG3 -0.01 0.08 0.07 -0.04 2.03 2.13 1bj4A1 PRO 278 HD2 -0.01 0.05 0.24 -0.04 3.68 3.92 1bj4A1 PRO 278 HD3 -0.02 0.36 0.32 -0.04 3.65 4.28 1bj4A1 ALA 279 H -0.01 0.03 -0.14 -0.55 8.40 7.73 1bj4A1 ALA 279 HA -0.01 0.22 0.73 -0.75 4.34 4.53 1bj4A1 ALA 279 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 1bj4A1 THR 280 H -0.01 -0.01 -0.01 -0.55 8.28 7.70 1bj4A1 THR 280 HA -0.01 0.18 0.53 -0.75 4.39 4.33 1bj4A1 THR 280 HB -0.01 0.05 0.12 -0.04 4.32 4.44 1bj4A1 THR 280 HG23 -0.01 0.01 0.04 -0.04 1.22 1.21 1bj4A1 GLY 281 H -0.01 0.44 -0.24 -0.55 8.43 8.07 1bj4A1 GLY 281 HA2 -0.01 0.09 0.24 -0.51 4.01 3.82 1bj4A1 GLY 281 HA3 -0.01 0.09 0.36 -0.51 4.01 3.94 1bj4A1 LYS 282 H -0.01 -0.09 -0.66 -0.55 8.42 7.11 1bj4A1 LYS 282 HA -0.02 0.09 0.48 -0.75 4.32 4.11 1bj4A1 LYS 282 HB2 -0.01 0.05 0.01 -0.04 1.87 1.87 1bj4A1 LYS 282 HB3 -0.02 -0.09 0.07 -0.04 1.79 1.71 1bj4A1 LYS 282 HG2 -0.02 -0.02 -0.07 -0.04 1.46 1.32 1bj4A1 LYS 282 HG3 -0.02 0.09 -0.19 -0.04 1.46 1.30 1bj4A1 LYS 282 HD2 -0.01 0.02 0.03 -0.04 1.69 1.68 1bj4A1 LYS 282 HD3 -0.01 -0.00 -0.00 -0.04 1.68 1.62 1bj4A1 LYS 282 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1bj4A1 LYS 282 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.96 1bj4A1 GLU 283 H -0.02 0.16 0.21 -0.55 8.60 8.41 1bj4A1 GLU 283 HA -0.04 0.15 1.06 -0.75 4.29 4.70 1bj4A1 GLU 283 HB2 -0.04 0.06 -0.01 -0.04 2.09 2.06 1bj4A1 GLU 283 HB3 -0.03 0.02 0.02 -0.04 1.99 1.96 1bj4A1 GLU 283 HG2 -0.02 -0.00 0.16 -0.04 2.34 2.44 1bj4A1 GLU 283 HG3 -0.02 -0.03 0.04 -0.04 2.34 2.28 1bj4A1 ILE 284 H -0.06 0.62 0.33 -0.55 8.25 8.59 1bj4A1 ILE 284 HA -0.05 0.09 0.73 -0.75 4.18 4.20 1bj4A1 ILE 284 HB -0.09 -0.04 0.12 -0.04 1.89 1.83 1bj4A1 ILE 284 HG12 -0.05 0.02 -0.05 -0.04 1.49 1.37 1bj4A1 ILE 284 HG13 -0.04 0.02 -0.06 -0.04 1.21 1.09 1bj4A1 ILE 284 HG23 -0.08 0.01 -0.11 -0.04 0.93 0.71 1bj4A1 ILE 284 HD13 -0.04 -0.04 -0.20 -0.04 0.88 0.56 1bj4A1 LEU 285 H -0.05 0.16 0.17 -0.55 8.37 8.10 1bj4A1 LEU 285 HA -0.13 0.08 0.98 -0.75 4.35 4.54 1bj4A1 LEU 285 HB2 -0.02 0.00 0.04 -0.04 1.64 1.62 1bj4A1 LEU 285 HB3 -0.00 0.06 0.08 -0.04 1.64 1.73 1bj4A1 LEU 285 HG -0.03 0.03 -0.12 -0.04 1.64 1.48 1bj4A1 LEU 285 HD13 -0.00 -0.01 -0.01 -0.04 0.93 0.87 1bj4A1 LEU 285 HD23 -0.03 -0.02 -0.26 -0.04 0.89 0.55 1bj4A1 TYR 286 H 0.01 0.71 0.23 -0.55 8.29 8.69 1bj4A1 TYR 286 HA -0.00 0.06 0.51 -0.75 4.56 4.38 1bj4A1 TYR 286 HB2 -0.03 -0.01 -0.03 -0.04 3.06 2.95 1bj4A1 TYR 286 HB3 -0.02 -0.13 -0.02 -0.04 2.98 2.78 1bj4A1 TYR 286 HD2 -0.02 -0.01 -0.32 -0.04 7.15 6.76 1bj4A1 TYR 286 HE2 -0.00 0.06 -0.05 -0.04 6.85 6.82 1bj4A1 ASN 287 H 0.15 0.19 0.17 -0.55 8.53 8.50 1bj4A1 ASN 287 HA 0.01 0.17 0.83 -0.75 4.76 5.01 1bj4A1 ASN 287 HB2 0.02 0.11 -0.06 -0.04 2.88 2.91 1bj4A1 ASN 287 HB3 0.02 0.06 0.07 -0.04 2.79 2.91 1bj4A1 ASN 287 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 1bj4A1 ASN 287 HD22 -0.00 0.07 0.03 -0.04 7.74 7.80 1bj4A1 LEU 288 H 0.03 0.19 -0.00 -0.55 8.37 8.05 1bj4A1 LEU 288 HA -0.15 0.11 0.35 -0.75 4.35 3.91 1bj4A1 LEU 288 HB2 -0.09 0.19 0.05 -0.04 1.64 1.75 1bj4A1 LEU 288 HB3 -0.14 -0.01 0.02 -0.04 1.64 1.46 1bj4A1 LEU 288 HG 0.02 -0.11 0.11 -0.04 1.64 1.63 1bj4A1 LEU 288 HD13 -0.23 0.04 0.09 -0.04 0.93 0.78 1bj4A1 LEU 288 HD23 -0.14 0.01 -0.02 -0.04 0.89 0.70 1bj4A1 GLU 289 H -0.18 0.16 -0.26 -0.55 8.60 7.78 1bj4A1 GLU 289 HA -1.34 0.06 0.25 -0.75 4.29 2.51 1bj4A1 GLU 289 HB2 0.00 0.08 -0.03 -0.04 2.09 2.10 1bj4A1 GLU 289 HB3 -0.10 -0.03 0.01 -0.04 1.99 1.83 1bj4A1 GLU 289 HG2 -0.13 0.02 -0.26 -0.04 2.34 1.92 1bj4A1 GLU 289 HG3 -0.12 -0.02 -0.07 -0.04 2.34 2.09 1bj4A1 SER 290 H -0.14 0.12 -0.24 -0.55 8.46 7.65 1bj4A1 SER 290 HA -0.13 0.06 0.35 -0.75 4.49 4.01 1bj4A1 SER 290 HB2 -0.06 -0.02 0.07 -0.04 3.95 3.91 1bj4A1 SER 290 HB3 -0.06 0.09 0.12 -0.04 3.93 4.03 1bj4A1 LEU 291 H -0.12 0.42 -0.09 -0.55 8.37 8.03 1bj4A1 LEU 291 HA -0.07 0.05 0.37 -0.75 4.35 3.94 1bj4A1 LEU 291 HB2 -0.13 -0.04 0.08 -0.04 1.64 1.51 1bj4A1 LEU 291 HB3 -0.08 0.15 0.00 -0.04 1.64 1.67 1bj4A1 LEU 291 HG -0.06 0.14 0.09 -0.04 1.64 1.77 1bj4A1 LEU 291 HD13 -0.02 0.03 -0.02 -0.04 0.93 0.87 1bj4A1 LEU 291 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 1bj4A1 ILE 292 H -0.25 0.67 -0.11 -0.55 8.25 8.01 1bj4A1 ILE 292 HA -0.13 0.03 0.33 -0.75 4.18 3.66 1bj4A1 ILE 292 HB -0.45 0.12 0.04 -0.04 1.89 1.56 1bj4A1 ILE 292 HG12 -0.14 -0.05 -0.06 -0.04 1.49 1.20 1bj4A1 ILE 292 HG13 -0.21 0.06 0.02 -0.04 1.21 1.04 1bj4A1 ILE 292 HG23 -0.05 -0.03 -0.20 -0.04 0.93 0.61 1bj4A1 ILE 292 HD13 -0.08 -0.03 -0.14 -0.04 0.88 0.60 1bj4A1 ASN 293 H -0.26 0.60 -0.15 -0.55 8.53 8.18 1bj4A1 ASN 293 HA -0.08 -0.08 0.40 -0.75 4.76 4.24 1bj4A1 ASN 293 HB2 -0.24 0.13 0.17 -0.04 2.88 2.90 1bj4A1 ASN 293 HB3 -0.43 -0.01 0.01 -0.04 2.79 2.31 1bj4A1 ASN 293 HD21 -0.24 -0.07 -0.05 -0.04 7.03 6.63 1bj4A1 ASN 293 HD22 -0.31 -0.01 -0.09 -0.04 7.74 7.29 1bj4A1 SER 294 H -0.06 0.61 -0.14 -0.55 8.46 8.32 1bj4A1 SER 294 HA 0.06 0.19 0.29 -0.75 4.49 4.27 1bj4A1 SER 294 HB2 -0.04 0.12 0.10 -0.04 3.95 4.10 1bj4A1 SER 294 HB3 -0.02 -0.08 -0.04 -0.04 3.93 3.75 1bj4A1 ALA 295 H -0.04 0.47 -0.30 -0.55 8.40 7.98 1bj4A1 ALA 295 HA -0.03 0.02 0.42 -0.75 4.34 3.99 1bj4A1 ALA 295 HB3 -0.05 0.02 0.05 -0.04 1.41 1.38 1bj4A1 VAL 296 H 0.02 0.54 -0.11 -0.55 8.24 8.15 1bj4A1 VAL 296 HA -0.01 -0.08 0.44 -0.75 4.13 3.73 1bj4A1 VAL 296 HB 0.19 0.19 0.18 -0.04 2.12 2.63 1bj4A1 VAL 296 HG13 -0.00 -0.05 -0.15 -0.04 0.97 0.72 1bj4A1 VAL 296 HG23 -0.00 0.03 0.01 -0.04 0.95 0.94 1bj4A1 PHE 297 H 0.18 0.80 -0.02 -0.55 8.34 8.74 1bj4A1 PHE 297 HA -0.07 0.12 0.53 -0.75 4.62 4.44 1bj4A1 PHE 297 HB2 -0.20 0.00 -0.23 -0.04 3.15 2.68 1bj4A1 PHE 297 HB3 -0.27 -0.02 -0.03 -0.04 3.06 2.69 1bj4A1 PHE 297 HD2 -0.22 0.15 -0.19 -0.04 7.28 6.98 1bj4A1 PHE 297 HE2 -0.63 -0.02 -0.06 -0.04 7.38 6.63 1bj4A1 PHE 297 HZ -0.69 -0.05 -0.05 -0.04 7.32 6.49 1bj4A1 PRO 298 HA -1.74 0.08 0.24 -0.51 4.44 2.51 1bj4A1 PRO 298 HB2 -0.43 0.02 0.10 -0.04 2.28 1.93 1bj4A1 PRO 298 HB3 -0.86 -0.04 0.07 -0.04 2.02 1.15 1bj4A1 PRO 298 HG2 -0.18 0.07 -0.07 -0.04 2.03 1.82 1bj4A1 PRO 298 HG3 -0.12 -0.03 0.05 -0.04 2.03 1.90 1bj4A1 PRO 298 HD2 -0.07 0.13 0.15 -0.04 3.68 3.85 1bj4A1 PRO 298 HD3 -0.07 0.03 0.37 -0.04 3.65 3.95 1bj4A1 GLY 299 H -0.14 0.41 -0.15 -0.55 8.43 8.00 1bj4A1 GLY 299 HA2 -0.09 -0.03 0.33 -0.51 4.01 3.70 1bj4A1 GLY 299 HA3 -0.06 0.08 0.39 -0.51 4.01 3.91 1bj4A1 LEU 300 H -0.03 0.51 0.09 -0.55 8.37 8.40 1bj4A1 LEU 300 HA 0.01 0.16 0.87 -0.75 4.35 4.63 1bj4A1 LEU 300 HB2 0.01 0.04 0.17 -0.04 1.64 1.82 1bj4A1 LEU 300 HB3 0.04 -0.15 -0.06 -0.04 1.64 1.44 1bj4A1 LEU 300 HG 0.05 0.05 -0.12 -0.04 1.64 1.58 1bj4A1 LEU 300 HD13 0.15 -0.02 -0.15 -0.04 0.93 0.86 1bj4A1 LEU 300 HD23 0.19 -0.02 -0.07 -0.04 0.89 0.96 1bj4A1 GLN 301 H 0.00 0.71 0.26 -0.55 8.47 8.90 1bj4A1 GLN 301 HA 0.09 0.11 0.87 -0.75 4.36 4.68 1bj4A1 GLN 301 HB2 -0.11 0.13 0.01 -0.04 2.15 2.13 1bj4A1 GLN 301 HB3 -0.26 -0.10 0.03 -0.04 2.02 1.64 1bj4A1 GLN 301 HG2 -0.24 -0.03 -0.11 -0.04 2.40 1.99 1bj4A1 GLN 301 HG3 -0.17 0.05 0.01 -0.04 2.39 2.24 1bj4A1 GLN 301 HE21 -0.90 0.32 -0.17 -0.04 6.97 6.18 1bj4A1 GLN 301 HE22 -0.64 0.11 -0.14 -0.04 7.69 6.97 1bj4A1 GLY 302 H 0.27 0.04 0.01 -0.55 8.43 8.21 1bj4A1 GLY 302 HA2 0.31 0.23 0.80 -0.51 4.01 4.84 1bj4A1 GLY 302 HA3 0.25 -0.06 0.39 -0.51 4.01 4.08 1bj4A1 GLY 303 H 0.27 0.10 0.13 -0.55 8.43 8.38 1bj4A1 GLY 303 HA2 -0.08 0.02 0.45 -0.51 4.01 3.90 1bj4A1 GLY 303 HA3 -0.31 0.02 0.37 -0.51 4.01 3.57 1bj4A1 PRO 304 HA 0.10 0.10 0.46 -0.51 4.44 4.58 1bj4A1 PRO 304 HB2 -0.04 -0.06 -0.04 -0.04 2.28 2.10 1bj4A1 PRO 304 HB3 -0.05 0.04 0.02 -0.04 2.02 1.99 1bj4A1 PRO 304 HG2 -0.22 0.21 -0.03 -0.04 2.03 1.95 1bj4A1 PRO 304 HG3 -0.24 0.11 0.02 -0.04 2.03 1.87 1bj4A1 PRO 304 HD2 -0.15 -0.19 0.03 -0.04 3.68 3.33 1bj4A1 PRO 304 HD3 -0.27 0.14 0.06 -0.04 3.65 3.54 1bj4A1 HIS 305 H 0.21 0.23 0.09 -0.55 8.41 8.40 1bj4A1 HIS 305 HA 0.06 0.22 0.75 -0.75 4.63 4.91 1bj4A1 HIS 305 HB2 -0.05 0.04 0.24 -0.04 3.26 3.46 1bj4A1 HIS 305 HB3 -0.42 -0.10 0.17 -0.04 3.20 2.81 1bj4A1 HIS 305 HD2 -0.17 -0.00 0.07 -0.04 6.97 6.82 1bj4A1 HIS 305 HE1 -0.40 -0.00 -0.00 -0.04 7.75 7.30 1bj4A1 ASN 306 H 0.10 0.51 -0.09 -0.55 8.53 8.51 1bj4A1 ASN 306 HA 0.03 0.02 0.31 -0.75 4.76 4.37 1bj4A1 ASN 306 HB2 0.07 0.33 0.10 -0.04 2.88 3.34 1bj4A1 ASN 306 HB3 0.05 -0.09 0.02 -0.04 2.79 2.74 1bj4A1 ASN 306 HD21 -0.01 -0.08 -0.06 -0.04 7.03 6.84 1bj4A1 ASN 306 HD22 0.01 0.25 0.08 -0.04 7.74 8.04 1bj4A1 HIS 307 H 0.52 0.19 -0.37 -0.55 8.41 8.21 1bj4A1 HIS 307 HA -0.00 0.07 0.35 -0.75 4.63 4.30 1bj4A1 HIS 307 HB2 -0.02 0.12 0.11 -0.04 3.26 3.43 1bj4A1 HIS 307 HB3 -0.03 -0.04 -0.02 -0.04 3.20 3.08 1bj4A1 HIS 307 HD2 -0.03 0.05 0.03 -0.04 6.97 6.97 1bj4A1 HIS 307 HE1 -0.39 0.06 0.07 -0.04 7.75 7.45 1bj4A1 ALA 308 H -0.60 0.22 -0.24 -0.55 8.40 7.23 1bj4A1 ALA 308 HA -0.10 0.01 0.40 -0.75 4.34 3.89 1bj4A1 ALA 308 HB3 -0.16 0.07 0.09 -0.04 1.41 1.37 1bj4A1 ILE 309 H -0.05 0.39 -0.16 -0.55 8.25 7.89 1bj4A1 ILE 309 HA -0.01 0.10 0.36 -0.75 4.18 3.87 1bj4A1 ILE 309 HB 0.01 0.06 0.04 -0.04 1.89 1.96 1bj4A1 ILE 309 HG12 -0.01 0.22 -0.00 -0.04 1.49 1.66 1bj4A1 ILE 309 HG13 -0.00 0.10 -0.07 -0.04 1.21 1.20 1bj4A1 ILE 309 HG23 0.00 -0.01 -0.11 -0.04 0.93 0.77 1bj4A1 ILE 309 HD13 -0.00 -0.04 -0.14 -0.04 0.88 0.66 1bj4A1 ALA 310 H 0.00 0.36 -0.58 -0.55 8.40 7.64 1bj4A1 ALA 310 HA 0.01 0.03 0.48 -0.75 4.34 4.10 1bj4A1 ALA 310 HB3 0.02 0.07 0.09 -0.04 1.41 1.55 1bj4A1 GLY 311 H -0.00 0.47 -0.04 -0.55 8.43 8.32 1bj4A1 GLY 311 HA2 0.00 0.00 0.43 -0.51 4.01 3.94 1bj4A1 GLY 311 HA3 0.00 0.05 0.32 -0.51 4.01 3.87 1bj4A1 VAL 312 H -0.00 0.59 -0.32 -0.55 8.24 7.95 1bj4A1 VAL 312 HA 0.01 0.00 0.36 -0.75 4.13 3.75 1bj4A1 VAL 312 HB -0.01 0.11 0.06 -0.04 2.12 2.25 1bj4A1 VAL 312 HG13 0.00 0.00 -0.18 -0.04 0.97 0.75 1bj4A1 VAL 312 HG23 0.01 0.09 -0.12 -0.04 0.95 0.89 1bj4A1 ALA 313 H -0.00 0.47 -0.20 -0.55 8.40 8.12 1bj4A1 ALA 313 HA -0.01 0.03 0.37 -0.75 4.34 3.98 1bj4A1 ALA 313 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1bj4A1 VAL 314 H -0.01 0.60 -0.19 -0.55 8.24 8.09 1bj4A1 VAL 314 HA -0.02 0.01 0.41 -0.75 4.13 3.78 1bj4A1 VAL 314 HB -0.01 0.10 0.11 -0.04 2.12 2.29 1bj4A1 VAL 314 HG13 -0.01 -0.03 -0.22 -0.04 0.97 0.66 1bj4A1 VAL 314 HG23 -0.01 0.06 -0.02 -0.04 0.95 0.94 1bj4A1 ALA 315 H -0.02 0.58 -0.10 -0.55 8.40 8.31 1bj4A1 ALA 315 HA -0.05 -0.04 0.39 -0.75 4.34 3.88 1bj4A1 ALA 315 HB3 -0.01 0.05 0.07 -0.04 1.41 1.48 1bj4A1 LEU 316 H -0.05 0.46 -0.35 -0.55 8.37 7.89 1bj4A1 LEU 316 HA -0.14 0.08 0.48 -0.75 4.35 4.02 1bj4A1 LEU 316 HB2 -0.04 0.11 0.04 -0.04 1.64 1.72 1bj4A1 LEU 316 HB3 -0.05 -0.02 -0.14 -0.04 1.64 1.39 1bj4A1 LEU 316 HG -0.00 0.19 -0.04 -0.04 1.64 1.74 1bj4A1 LEU 316 HD13 0.02 -0.05 -0.14 -0.04 0.93 0.71 1bj4A1 LEU 316 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.82 1bj4A1 LYS 317 H -0.07 0.38 -0.20 -0.55 8.42 7.97 1bj4A1 LYS 317 HA -0.08 0.07 0.50 -0.75 4.32 4.06 1bj4A1 LYS 317 HB2 -0.04 0.04 0.13 -0.04 1.87 1.95 1bj4A1 LYS 317 HB3 -0.05 0.08 0.17 -0.04 1.79 1.96 1bj4A1 LYS 317 HG2 -0.04 -0.03 -0.12 -0.04 1.46 1.22 1bj4A1 LYS 317 HG3 -0.04 -0.00 0.04 -0.04 1.46 1.41 1bj4A1 LYS 317 HD2 -0.02 -0.01 -0.00 -0.04 1.69 1.62 1bj4A1 LYS 317 HD3 -0.03 -0.01 -0.02 -0.04 1.68 1.58 1bj4A1 LYS 317 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1bj4A1 LYS 317 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.92 1bj4A1 GLN 318 H -0.11 0.45 -0.09 -0.55 8.47 8.17 1bj4A1 GLN 318 HA -0.07 -0.04 0.41 -0.75 4.36 3.91 1bj4A1 GLN 318 HB2 -0.13 0.22 0.14 -0.04 2.15 2.34 1bj4A1 GLN 318 HB3 -0.04 -0.05 0.05 -0.04 2.02 1.93 1bj4A1 GLN 318 HG2 -0.03 -0.07 0.04 -0.04 2.40 2.30 1bj4A1 GLN 318 HG3 -0.05 0.25 0.08 -0.04 2.39 2.63 1bj4A1 GLN 318 HE21 0.00 -0.10 0.05 -0.04 6.97 6.88 1bj4A1 GLN 318 HE22 -0.01 0.16 0.02 -0.04 7.69 7.82 1bj4A1 ALA 319 H -0.36 0.36 -0.34 -0.55 8.40 7.51 1bj4A1 ALA 319 HA -2.23 -0.01 0.38 -0.75 4.34 1.72 1bj4A1 ALA 319 HB3 -0.56 0.05 0.12 -0.04 1.41 0.98 1bj4A1 MET 320 H -0.22 0.29 -0.68 -0.55 8.47 7.31 1bj4A1 MET 320 HA -0.12 0.24 0.81 -0.75 4.52 4.70 1bj4A1 MET 320 HB2 -0.10 0.06 0.09 -0.04 2.15 2.17 1bj4A1 MET 320 HB3 -0.08 -0.09 0.13 -0.04 2.03 1.95 1bj4A1 MET 320 HG2 -0.17 0.06 -0.06 -0.04 2.63 2.42 1bj4A1 MET 320 HG3 -0.17 0.29 0.02 -0.04 2.56 2.66 1bj4A1 MET 320 HE3 -0.07 -0.01 -0.04 -0.04 2.10 1.95 1bj4A1 THR 321 H -0.06 0.40 -0.18 -0.55 8.28 7.89 1bj4A1 THR 321 HA 0.01 0.13 0.63 -0.75 4.39 4.40 1bj4A1 THR 321 HB 0.03 -0.19 0.20 -0.04 4.32 4.32 1bj4A1 THR 321 HG23 -0.02 0.06 0.08 -0.04 1.22 1.30 1bj4A1 LEU 322 H 0.04 0.14 0.21 -0.55 8.37 8.22 1bj4A1 LEU 322 HA 0.07 0.19 0.51 -0.75 4.35 4.37 1bj4A1 LEU 322 HB2 0.03 0.07 0.16 -0.04 1.64 1.86 1bj4A1 LEU 322 HB3 0.04 -0.04 0.15 -0.04 1.64 1.74 1bj4A1 LEU 322 HG 0.04 -0.02 -0.08 -0.04 1.64 1.54 1bj4A1 LEU 322 HD13 0.04 0.01 0.07 -0.04 0.93 1.01 1bj4A1 LEU 322 HD23 0.02 0.01 0.02 -0.04 0.89 0.90 1bj4A1 GLU 323 H 0.07 0.08 -0.01 -0.55 8.60 8.20 1bj4A1 GLU 323 HA 0.08 0.08 0.38 -0.75 4.29 4.06 1bj4A1 GLU 323 HB2 0.08 -0.01 0.08 -0.04 2.09 2.20 1bj4A1 GLU 323 HB3 0.07 0.08 0.01 -0.04 1.99 2.11 1bj4A1 GLU 323 HG2 0.04 0.05 0.05 -0.04 2.34 2.43 1bj4A1 GLU 323 HG3 0.04 0.03 0.06 -0.04 2.34 2.44 1bj4A1 PHE 324 H 0.23 0.12 -0.45 -0.55 8.34 7.69 1bj4A1 PHE 324 HA 0.12 0.04 0.42 -0.75 4.62 4.44 1bj4A1 PHE 324 HB2 0.01 0.09 0.09 -0.04 3.15 3.30 1bj4A1 PHE 324 HB3 0.02 0.25 0.03 -0.04 3.06 3.31 1bj4A1 PHE 324 HD2 -0.00 0.02 -0.11 -0.04 7.28 7.15 1bj4A1 PHE 324 HE2 0.01 0.05 -0.01 -0.04 7.38 7.39 1bj4A1 PHE 324 HZ 0.05 -0.05 0.10 -0.04 7.32 7.39 1bj4A1 LYS 325 H 0.21 0.35 -0.14 -0.55 8.42 8.28 1bj4A1 LYS 325 HA 0.06 0.06 0.47 -0.75 4.32 4.16 1bj4A1 LYS 325 HB2 0.13 0.15 0.18 -0.04 1.87 2.28 1bj4A1 LYS 325 HB3 0.11 0.02 0.18 -0.04 1.79 2.06 1bj4A1 LYS 325 HG2 0.22 -0.08 -0.01 -0.04 1.46 1.55 1bj4A1 LYS 325 HG3 0.10 0.14 0.17 -0.04 1.46 1.83 1bj4A1 LYS 325 HD2 0.07 0.06 0.02 -0.04 1.69 1.80 1bj4A1 LYS 325 HD3 0.07 -0.10 0.03 -0.04 1.68 1.64 1bj4A1 LYS 325 HE2 0.12 -0.06 0.01 -0.04 2.99 3.02 1bj4A1 LYS 325 HE3 0.08 0.17 0.02 -0.04 2.99 3.22 1bj4A1 VAL 326 H 0.10 0.56 -0.15 -0.55 8.24 8.20 1bj4A1 VAL 326 HA 0.11 0.00 0.43 -0.75 4.13 3.92 1bj4A1 VAL 326 HB 0.08 0.13 0.15 -0.04 2.12 2.44 1bj4A1 VAL 326 HG13 0.05 -0.02 -0.06 -0.04 0.97 0.90 1bj4A1 VAL 326 HG23 0.05 0.03 0.03 -0.04 0.95 1.01 1bj4A1 TYR 327 H 0.12 0.42 -0.25 -0.55 8.29 8.03 1bj4A1 TYR 327 HA -0.04 0.01 0.38 -0.75 4.56 4.16 1bj4A1 TYR 327 HB2 -0.05 0.01 0.12 -0.04 3.06 3.09 1bj4A1 TYR 327 HB3 -0.24 0.18 0.28 -0.04 2.98 3.16 1bj4A1 TYR 327 HD2 -0.41 0.07 -0.05 -0.04 7.15 6.72 1bj4A1 TYR 327 HE2 -0.10 0.01 -0.14 -0.04 6.85 6.58 1bj4A1 GLN 328 H -0.26 0.66 -0.06 -0.55 8.47 8.26 1bj4A1 GLN 328 HA -0.63 -0.03 0.40 -0.75 4.36 3.35 1bj4A1 GLN 328 HB2 -0.30 0.15 0.15 -0.04 2.15 2.11 1bj4A1 GLN 328 HB3 -0.31 -0.14 0.03 -0.04 2.02 1.56 1bj4A1 GLN 328 HG2 -0.78 0.25 0.06 -0.04 2.40 1.89 1bj4A1 GLN 328 HG3 -0.34 0.16 -0.04 -0.04 2.39 2.12 1bj4A1 GLN 328 HE21 -0.02 0.28 0.09 -0.04 6.97 7.28 1bj4A1 GLN 328 HE22 -0.96 0.07 0.00 -0.04 7.69 6.77 1bj4A1 HIS 329 H -0.07 0.52 -0.19 -0.55 8.41 8.13 1bj4A1 HIS 329 HA -0.09 0.03 0.51 -0.75 4.63 4.33 1bj4A1 HIS 329 HB2 -0.05 0.13 0.21 -0.04 3.26 3.51 1bj4A1 HIS 329 HB3 -0.05 -0.09 0.04 -0.04 3.20 3.07 1bj4A1 HIS 329 HD2 -0.02 0.14 -0.05 -0.04 6.97 6.99 1bj4A1 HIS 329 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 1bj4A1 GLN 330 H -0.05 0.61 -0.14 -0.55 8.47 8.35 1bj4A1 GLN 330 HA -0.02 -0.07 0.44 -0.75 4.36 3.96 1bj4A1 GLN 330 HB2 0.01 0.05 0.14 -0.04 2.15 2.31 1bj4A1 GLN 330 HB3 -0.06 0.22 0.17 -0.04 2.02 2.31 1bj4A1 GLN 330 HG2 0.06 0.10 0.03 -0.04 2.40 2.54 1bj4A1 GLN 330 HG3 0.01 -0.02 -0.06 -0.04 2.39 2.29 1bj4A1 GLN 330 HE21 0.04 -0.18 0.09 -0.04 6.97 6.87 1bj4A1 GLN 330 HE22 0.04 0.04 0.06 -0.04 7.69 7.79 1bj4A1 VAL 331 H -0.30 0.47 -0.26 -0.55 8.24 7.60 1bj4A1 VAL 331 HA -0.22 0.02 0.33 -0.75 4.13 3.50 1bj4A1 VAL 331 HB -0.35 0.25 0.19 -0.04 2.12 2.17 1bj4A1 VAL 331 HG13 -0.13 -0.05 -0.14 -0.04 0.97 0.60 1bj4A1 VAL 331 HG23 -0.78 0.10 -0.03 -0.04 0.95 0.20 1bj4A1 VAL 332 H -0.15 0.47 -0.19 -0.55 8.24 7.81 1bj4A1 VAL 332 HA -0.10 0.11 0.33 -0.75 4.13 3.72 1bj4A1 VAL 332 HB -0.07 0.12 0.16 -0.04 2.12 2.29 1bj4A1 VAL 332 HG13 -0.04 0.00 -0.13 -0.04 0.97 0.76 1bj4A1 VAL 332 HG23 -0.09 0.02 -0.03 -0.04 0.95 0.80 1bj4A1 ALA 333 H -0.07 0.62 -0.07 -0.55 8.40 8.33 1bj4A1 ALA 333 HA -0.05 0.01 0.43 -0.75 4.34 3.98 1bj4A1 ALA 333 HB3 -0.02 0.02 0.13 -0.04 1.41 1.50 1bj4A1 ASN 334 H -0.15 0.73 -0.23 -0.55 8.53 8.33 1bj4A1 ASN 334 HA -0.16 -0.09 0.36 -0.75 4.76 4.12 1bj4A1 ASN 334 HB2 -0.42 0.20 0.08 -0.04 2.88 2.69 1bj4A1 ASN 334 HB3 -1.30 -0.08 -0.09 -0.04 2.79 1.28 1bj4A1 ASN 334 HD21 0.13 0.24 -0.08 -0.04 7.03 7.28 1bj4A1 ASN 334 HD22 0.01 -0.04 -0.13 -0.04 7.74 7.54 1bj4A1 CYS 335 H -0.23 0.38 -0.39 -0.55 8.50 7.71 1bj4A1 CYS 335 HA -0.28 -0.00 0.40 -0.75 4.58 3.95 1bj4A1 CYS 335 HB2 -0.18 0.02 0.12 -0.04 2.97 2.88 1bj4A1 CYS 335 HB3 -0.14 0.21 0.16 -0.04 2.97 3.16 1bj4A1 ARG 336 H -0.11 0.62 -0.09 -0.55 8.46 8.32 1bj4A1 ARG 336 HA -0.07 -0.00 0.42 -0.75 4.34 3.93 1bj4A1 ARG 336 HB2 -0.06 0.13 0.23 -0.04 1.90 2.16 1bj4A1 ARG 336 HB3 -0.04 -0.05 0.02 -0.04 1.80 1.69 1bj4A1 ARG 336 HG2 -0.04 -0.07 0.09 -0.04 1.67 1.61 1bj4A1 ARG 336 HG3 -0.05 0.10 0.06 -0.04 1.67 1.74 1bj4A1 ARG 336 HD2 -0.02 -0.04 0.03 -0.04 3.22 3.14 1bj4A1 ARG 336 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.18 1bj4A1 ALA 337 H -0.08 0.59 -0.15 -0.55 8.40 8.21 1bj4A1 ALA 337 HA -0.03 -0.02 0.31 -0.75 4.34 3.85 1bj4A1 ALA 337 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 1bj4A1 LEU 338 H -0.11 0.60 -0.24 -0.55 8.37 8.07 1bj4A1 LEU 338 HA -0.00 0.02 0.35 -0.75 4.35 3.97 1bj4A1 LEU 338 HB2 0.00 0.02 0.05 -0.04 1.64 1.67 1bj4A1 LEU 338 HB3 -0.13 0.10 0.10 -0.04 1.64 1.67 1bj4A1 LEU 338 HG -0.04 -0.04 -0.31 -0.04 1.64 1.21 1bj4A1 LEU 338 HD13 0.07 -0.01 -0.02 -0.04 0.93 0.93 1bj4A1 LEU 338 HD23 0.03 -0.01 -0.15 -0.04 0.89 0.72 1bj4A1 SER 339 H -0.08 0.73 -0.16 -0.55 8.46 8.41 1bj4A1 SER 339 HA -0.05 -0.03 0.35 -0.75 4.49 3.99 1bj4A1 SER 339 HB2 -0.08 0.01 0.02 -0.04 3.95 3.87 1bj4A1 SER 339 HB3 -0.06 0.08 0.19 -0.04 3.93 4.10 1bj4A1 GLU 340 H -0.03 0.76 0.00 -0.55 8.60 8.79 1bj4A1 GLU 340 HA -0.00 0.02 0.43 -0.75 4.29 3.99 1bj4A1 GLU 340 HB2 -0.00 -0.06 0.09 -0.04 2.09 2.08 1bj4A1 GLU 340 HB3 -0.02 0.01 0.12 -0.04 1.99 2.07 1bj4A1 GLU 340 HG2 -0.02 0.19 0.10 -0.04 2.34 2.57 1bj4A1 GLU 340 HG3 -0.01 0.00 -0.10 -0.04 2.34 2.20 1bj4A1 ALA 341 H -0.02 0.54 -0.25 -0.55 8.40 8.12 1bj4A1 ALA 341 HA 0.01 -0.01 0.36 -0.75 4.34 3.95 1bj4A1 ALA 341 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 1bj4A1 LEU 342 H -0.02 0.55 -0.15 -0.55 8.37 8.19 1bj4A1 LEU 342 HA 0.04 0.03 0.38 -0.75 4.35 4.05 1bj4A1 LEU 342 HB2 -0.05 0.15 0.07 -0.04 1.64 1.77 1bj4A1 LEU 342 HB3 -0.14 -0.11 -0.09 -0.04 1.64 1.26 1bj4A1 LEU 342 HG -0.11 0.11 0.05 -0.04 1.64 1.65 1bj4A1 LEU 342 HD13 -0.18 -0.03 -0.11 -0.04 0.93 0.57 1bj4A1 LEU 342 HD23 -0.46 -0.01 -0.04 -0.04 0.89 0.34 1bj4A1 THR 343 H 0.03 0.54 -0.15 -0.55 8.28 8.14 1bj4A1 THR 343 HA 0.08 0.25 0.49 -0.75 4.39 4.46 1bj4A1 THR 343 HB 0.02 0.04 0.19 -0.04 4.32 4.52 1bj4A1 THR 343 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 1bj4A1 GLU 344 H 0.03 0.72 -0.07 -0.55 8.60 8.74 1bj4A1 GLU 344 HA 0.02 -0.02 0.41 -0.75 4.29 3.95 1bj4A1 GLU 344 HB2 0.03 0.18 0.17 -0.04 2.09 2.43 1bj4A1 GLU 344 HB3 0.02 -0.08 0.06 -0.04 1.99 1.95 1bj4A1 GLU 344 HG2 0.01 -0.08 0.05 -0.04 2.34 2.29 1bj4A1 GLU 344 HG3 0.01 0.12 0.10 -0.04 2.34 2.54 1bj4A1 LEU 345 H 0.09 0.25 -0.54 -0.55 8.37 7.63 1bj4A1 LEU 345 HA 0.01 0.06 0.54 -0.75 4.35 4.20 1bj4A1 LEU 345 HB2 0.21 0.06 0.15 -0.04 1.64 2.01 1bj4A1 LEU 345 HB3 0.15 -0.07 0.12 -0.04 1.64 1.80 1bj4A1 LEU 345 HG 0.06 0.05 -0.03 -0.04 1.64 1.68 1bj4A1 LEU 345 HD13 0.11 -0.03 -0.10 -0.04 0.93 0.87 1bj4A1 LEU 345 HD23 -0.13 -0.01 0.02 -0.04 0.89 0.73 1bj4A1 GLY 346 H 0.05 0.53 -0.57 -0.55 8.43 7.89 1bj4A1 GLY 346 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.75 1bj4A1 GLY 346 HA3 -0.07 0.06 0.54 -0.51 4.01 4.02 1bj4A1 TYR 347 H 0.23 0.55 -0.06 -0.55 8.29 8.46 1bj4A1 TYR 347 HA 0.02 0.04 0.55 -0.75 4.56 4.41 1bj4A1 TYR 347 HB2 0.01 0.11 -0.22 -0.04 3.06 2.93 1bj4A1 TYR 347 HB3 0.01 -0.09 -0.23 -0.04 2.98 2.63 1bj4A1 TYR 347 HD2 0.03 0.05 -0.13 -0.04 7.15 7.06 1bj4A1 TYR 347 HE2 0.11 -0.02 -0.08 -0.04 6.85 6.82 1bj4A1 LYS 348 H 0.09 0.15 0.13 -0.55 8.42 8.23 1bj4A1 LYS 348 HA 0.04 0.20 0.80 -0.75 4.32 4.60 1bj4A1 LYS 348 HB2 0.01 0.08 0.10 -0.04 1.87 2.02 1bj4A1 LYS 348 HB3 0.03 -0.03 0.25 -0.04 1.79 2.00 1bj4A1 LYS 348 HG2 0.01 -0.09 -0.38 -0.04 1.46 0.96 1bj4A1 LYS 348 HG3 0.01 0.07 0.01 -0.04 1.46 1.50 1bj4A1 LYS 348 HD2 0.00 0.04 0.01 -0.04 1.69 1.70 1bj4A1 LYS 348 HD3 0.00 -0.09 0.00 -0.04 1.68 1.55 1bj4A1 LYS 348 HE2 -0.00 -0.07 -0.05 -0.04 2.99 2.82 1bj4A1 LYS 348 HE3 0.00 0.04 -0.01 -0.04 2.99 2.99 1bj4A1 ILE 349 H 0.02 0.28 0.13 -0.55 8.25 8.13 1bj4A1 ILE 349 HA -0.01 0.13 0.87 -0.75 4.18 4.42 1bj4A1 ILE 349 HB -0.02 0.01 -0.09 -0.04 1.89 1.74 1bj4A1 ILE 349 HG12 0.02 0.08 -0.16 -0.04 1.49 1.39 1bj4A1 ILE 349 HG13 -0.02 0.06 -0.10 -0.04 1.21 1.11 1bj4A1 ILE 349 HG23 -0.06 0.03 -0.19 -0.04 0.93 0.66 1bj4A1 ILE 349 HD13 -0.01 -0.01 -0.29 -0.04 0.88 0.53 1bj4A1 VAL 350 H -0.04 0.61 0.31 -0.55 8.24 8.57 1bj4A1 VAL 350 HA -0.04 0.04 0.49 -0.75 4.13 3.86 1bj4A1 VAL 350 HB -0.08 -0.03 0.24 -0.04 2.12 2.20 1bj4A1 VAL 350 HG13 -0.08 0.01 0.00 -0.04 0.97 0.87 1bj4A1 VAL 350 HG23 -0.03 0.01 0.05 -0.04 0.95 0.95 1bj4A1 THR 351 H -0.06 0.21 0.25 -0.55 8.28 8.13 1bj4A1 THR 351 HA -0.10 0.18 0.43 -0.75 4.39 4.14 1bj4A1 THR 351 HB -0.36 -0.06 -0.44 -0.04 4.32 3.43 1bj4A1 THR 351 HG23 -0.26 0.04 0.02 -0.04 1.22 0.98 1bj4A1 GLY 352 H -0.04 0.56 -0.42 -0.55 8.43 7.98 1bj4A1 GLY 352 HA2 -0.01 0.02 0.39 -0.51 4.01 3.90 1bj4A1 GLY 352 HA3 0.00 0.05 0.48 -0.51 4.01 4.03 1bj4A1 GLY 353 H -0.08 0.22 -0.74 -0.55 8.43 7.28 1bj4A1 GLY 353 HA2 -0.06 0.08 0.42 -0.51 4.01 3.94 1bj4A1 GLY 353 HA3 -0.04 0.01 0.31 -0.51 4.01 3.78 1bj4A1 SER 354 H -0.06 0.30 0.16 -0.55 8.46 8.31 1bj4A1 SER 354 HA -0.14 0.06 0.65 -0.75 4.49 4.30 1bj4A1 SER 354 HB2 -0.14 0.10 0.02 -0.04 3.95 3.89 1bj4A1 SER 354 HB3 -0.11 -0.03 -0.12 -0.04 3.93 3.63 1bj4A1 ASP 355 H -0.09 0.77 0.44 -0.55 8.40 8.97 1bj4A1 ASP 355 HA -0.03 0.19 0.87 -0.75 4.63 4.91 1bj4A1 ASP 355 HB2 -0.02 -0.06 0.14 -0.04 2.71 2.73 1bj4A1 ASP 355 HB3 0.00 0.05 0.22 -0.04 2.70 2.93 1bj4A1 ASN 356 H -0.07 0.10 0.05 -0.55 8.53 8.07 1bj4A1 ASN 356 HA 0.00 0.31 0.93 -0.75 4.76 5.25 1bj4A1 ASN 356 HB2 0.29 -0.27 0.19 -0.04 2.88 3.05 1bj4A1 ASN 356 HB3 0.08 0.06 -0.15 -0.04 2.79 2.74 1bj4A1 ASN 356 HD21 -0.05 0.19 -0.10 -0.04 7.03 7.03 1bj4A1 ASN 356 HD22 0.06 -0.04 -0.28 -0.04 7.74 7.44 1bj4A1 HIS 357 H 0.37 0.11 0.12 -0.55 8.41 8.46 1bj4A1 HIS 357 HA -0.12 0.22 0.47 -0.75 4.63 4.44 1bj4A1 HIS 357 HB2 -0.07 -0.04 0.18 -0.04 3.26 3.30 1bj4A1 HIS 357 HB3 -0.08 0.03 0.10 -0.04 3.20 3.21 1bj4A1 HIS 357 HD2 0.06 0.05 0.03 -0.04 6.97 7.08 1bj4A1 HIS 357 HE1 0.11 -0.08 -0.15 -0.04 7.75 7.59 1bj4A1 LEU 358 H -0.36 0.06 -0.19 -0.55 8.37 7.33 1bj4A1 LEU 358 HA -0.22 0.33 1.08 -0.75 4.35 4.79 1bj4A1 LEU 358 HB2 -0.22 0.08 0.02 -0.04 1.64 1.48 1bj4A1 LEU 358 HB3 -0.53 -0.06 -0.15 -0.04 1.64 0.86 1bj4A1 LEU 358 HG -0.41 -0.04 -0.16 -0.04 1.64 0.99 1bj4A1 LEU 358 HD13 -0.18 -0.03 -0.54 -0.04 0.93 0.14 1bj4A1 LEU 358 HD23 -0.38 -0.02 -0.13 -0.04 0.89 0.32 1bj4A1 ILE 359 H -0.14 0.65 0.37 -0.55 8.25 8.58 1bj4A1 ILE 359 HA -0.14 0.13 0.70 -0.75 4.18 4.11 1bj4A1 ILE 359 HB -0.09 -0.02 -0.07 -0.04 1.89 1.68 1bj4A1 ILE 359 HG12 -0.10 0.07 -0.06 -0.04 1.49 1.37 1bj4A1 ILE 359 HG13 -0.08 -0.11 -0.05 -0.04 1.21 0.94 1bj4A1 ILE 359 HG23 -0.11 0.03 -0.28 -0.04 0.93 0.52 1bj4A1 ILE 359 HD13 -0.07 0.01 -0.19 -0.04 0.88 0.59 1bj4A1 LEU 360 H -0.10 0.28 0.14 -0.55 8.37 8.14 1bj4A1 LEU 360 HA -0.06 0.26 0.95 -0.75 4.35 4.75 1bj4A1 LEU 360 HB2 -0.07 0.00 -0.09 -0.04 1.64 1.44 1bj4A1 LEU 360 HB3 -0.08 -0.01 0.18 -0.04 1.64 1.68 1bj4A1 LEU 360 HG -0.04 -0.09 -0.27 -0.04 1.64 1.21 1bj4A1 LEU 360 HD13 -0.04 0.04 -0.24 -0.04 0.93 0.65 1bj4A1 LEU 360 HD23 -0.04 0.03 -0.04 -0.04 0.89 0.81 1bj4A1 VAL 361 H -0.03 0.64 0.25 -0.55 8.24 8.56 1bj4A1 VAL 361 HA 0.01 0.22 0.88 -0.75 4.13 4.48 1bj4A1 VAL 361 HB -0.00 -0.06 0.13 -0.04 2.12 2.15 1bj4A1 VAL 361 HG13 0.08 0.01 -0.27 -0.04 0.97 0.75 1bj4A1 VAL 361 HG23 -0.06 0.03 -0.13 -0.04 0.95 0.75 1bj4A1 ASP 362 H 0.03 0.71 0.30 -0.55 8.40 8.90 1bj4A1 ASP 362 HA 0.01 -0.01 0.50 -0.75 4.63 4.38 1bj4A1 ASP 362 HB2 0.00 0.02 0.07 -0.04 2.71 2.76 1bj4A1 ASP 362 HB3 0.02 0.05 0.23 -0.04 2.70 2.96 1bj4A1 LEU 363 H 0.03 0.53 0.25 -0.55 8.37 8.62 1bj4A1 LEU 363 HA 0.09 0.08 0.35 -0.75 4.35 4.12 1bj4A1 LEU 363 HB2 0.02 0.19 -0.05 -0.04 1.64 1.76 1bj4A1 LEU 363 HB3 0.04 -0.08 -0.14 -0.04 1.64 1.42 1bj4A1 LEU 363 HG 0.05 0.07 -0.05 -0.04 1.64 1.67 1bj4A1 LEU 363 HD13 0.02 -0.03 -0.39 -0.04 0.93 0.49 1bj4A1 LEU 363 HD23 0.20 0.00 -0.16 -0.04 0.89 0.89 1bj4A1 ARG 364 H 0.01 0.04 -0.39 -0.55 8.46 7.56 1bj4A1 ARG 364 HA -0.01 0.11 0.60 -0.75 4.34 4.29 1bj4A1 ARG 364 HB2 -0.00 -0.01 0.06 -0.04 1.90 1.90 1bj4A1 ARG 364 HB3 -0.01 0.05 0.06 -0.04 1.80 1.87 1bj4A1 ARG 364 HG2 -0.01 0.05 0.08 -0.04 1.67 1.75 1bj4A1 ARG 364 HG3 -0.01 -0.06 0.11 -0.04 1.67 1.66 1bj4A1 ARG 364 HD2 -0.01 0.05 0.03 -0.04 3.22 3.25 1bj4A1 ARG 364 HD3 -0.01 -0.03 0.04 -0.04 3.22 3.17 1bj4A1 SER 365 H 0.00 0.34 -0.21 -0.55 8.46 8.04 1bj4A1 SER 365 HA -0.03 0.07 0.42 -0.75 4.49 4.20 1bj4A1 SER 365 HB2 -0.04 0.21 0.17 -0.04 3.95 4.25 1bj4A1 SER 365 HB3 -0.00 -0.07 0.19 -0.04 3.93 4.01 1bj4A1 LYS 366 H -0.04 0.29 -0.47 -0.55 8.42 7.65 1bj4A1 LYS 366 HA -0.09 0.25 0.87 -0.75 4.32 4.58 1bj4A1 LYS 366 HB2 -0.04 -0.02 -0.01 -0.04 1.87 1.75 1bj4A1 LYS 366 HB3 -0.07 -0.01 0.08 -0.04 1.79 1.75 1bj4A1 LYS 366 HG2 -0.46 -0.10 -0.26 -0.04 1.46 0.60 1bj4A1 LYS 366 HG3 -0.59 -0.04 -0.10 -0.04 1.46 0.68 1bj4A1 LYS 366 HD2 -0.18 -0.05 -0.01 -0.04 1.69 1.41 1bj4A1 LYS 366 HD3 -0.22 0.19 -0.06 -0.04 1.68 1.55 1bj4A1 LYS 366 HE2 -0.82 -0.03 -0.48 -0.04 2.99 1.62 1bj4A1 LYS 366 HE3 -0.95 -0.07 -0.13 -0.04 2.99 1.80 1bj4A1 GLY 367 H -0.02 0.25 -0.25 -0.55 8.43 7.86 1bj4A1 GLY 367 HA2 -0.01 0.01 0.35 -0.51 4.01 3.84 1bj4A1 GLY 367 HA3 -0.01 0.06 0.46 -0.51 4.01 4.01 1bj4A1 THR 368 H -0.01 0.41 0.08 -0.55 8.28 8.20 1bj4A1 THR 368 HA -0.03 0.11 0.49 -0.75 4.39 4.20 1bj4A1 THR 368 HB -0.01 0.20 -0.30 -0.04 4.32 4.17 1bj4A1 THR 368 HG23 0.01 0.00 -0.22 -0.04 1.22 0.97 1bj4A1 ASP 369 H -0.08 0.15 0.14 -0.55 8.40 8.06 1bj4A1 ASP 369 HA -0.03 0.26 0.93 -0.75 4.63 5.04 1bj4A1 ASP 369 HB2 -0.06 0.22 -0.03 -0.04 2.71 2.81 1bj4A1 ASP 369 HB3 -0.05 0.09 -0.17 -0.04 2.70 2.52 1bj4A1 GLY 370 H -0.04 0.47 0.14 -0.55 8.43 8.45 1bj4A1 GLY 370 HA2 -0.02 0.05 0.26 -0.51 4.01 3.79 1bj4A1 GLY 370 HA3 -0.03 0.38 0.23 -0.51 4.01 4.08 1bj4A1 GLY 371 H -0.07 0.22 -0.14 -0.55 8.43 7.89 1bj4A1 GLY 371 HA2 -0.05 0.07 0.45 -0.51 4.01 3.97 1bj4A1 GLY 371 HA3 -0.08 0.08 0.30 -0.51 4.01 3.80 1bj4A1 ARG 372 H -0.21 0.10 -0.18 -0.55 8.46 7.62 1bj4A1 ARG 372 HA -0.42 0.09 0.45 -0.75 4.34 3.70 1bj4A1 ARG 372 HB2 -0.43 0.03 0.09 -0.04 1.90 1.54 1bj4A1 ARG 372 HB3 -1.47 0.08 0.00 -0.04 1.80 0.37 1bj4A1 ARG 372 HG2 -1.06 0.01 -0.02 -0.04 1.67 0.56 1bj4A1 ARG 372 HG3 -0.41 -0.12 0.00 -0.04 1.67 1.10 1bj4A1 ARG 372 HD2 -0.36 0.00 0.00 -0.04 3.22 2.82 1bj4A1 ARG 372 HD3 -0.69 0.07 -0.04 -0.04 3.22 2.53 1bj4A1 ALA 373 H -0.10 0.38 -0.13 -0.55 8.40 8.01 1bj4A1 ALA 373 HA 0.02 0.06 0.31 -0.75 4.34 3.99 1bj4A1 ALA 373 HB3 0.00 0.02 -0.02 -0.04 1.41 1.38 1bj4A1 GLU 374 H -0.03 0.44 -0.41 -0.55 8.60 8.06 1bj4A1 GLU 374 HA 0.01 0.03 0.30 -0.75 4.29 3.87 1bj4A1 GLU 374 HB2 -0.01 0.00 0.09 -0.04 2.09 2.13 1bj4A1 GLU 374 HB3 -0.01 0.15 0.18 -0.04 1.99 2.27 1bj4A1 GLU 374 HG2 0.01 0.03 -0.21 -0.04 2.34 2.12 1bj4A1 GLU 374 HG3 0.01 0.10 0.02 -0.04 2.34 2.42 1bj4A1 LYS 375 H 0.02 0.31 -0.18 -0.55 8.42 8.02 1bj4A1 LYS 375 HA 0.04 0.04 0.43 -0.75 4.32 4.08 1bj4A1 LYS 375 HB2 0.12 0.09 0.17 -0.04 1.87 2.21 1bj4A1 LYS 375 HB3 0.13 0.01 -0.03 -0.04 1.79 1.86 1bj4A1 LYS 375 HG2 0.08 -0.03 0.03 -0.04 1.46 1.49 1bj4A1 LYS 375 HG3 0.05 0.00 0.05 -0.04 1.46 1.51 1bj4A1 LYS 375 HD2 0.02 -0.09 -0.06 -0.04 1.69 1.52 1bj4A1 LYS 375 HD3 0.01 0.16 0.09 -0.04 1.68 1.90 1bj4A1 LYS 375 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 1bj4A1 LYS 375 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1bj4A1 VAL 376 H 0.12 0.40 -0.15 -0.55 8.24 8.06 1bj4A1 VAL 376 HA 0.05 0.04 0.37 -0.75 4.13 3.84 1bj4A1 VAL 376 HB 0.08 0.05 0.10 -0.04 2.12 2.32 1bj4A1 VAL 376 HG13 0.02 0.01 -0.13 -0.04 0.97 0.84 1bj4A1 VAL 376 HG23 0.22 0.02 -0.01 -0.04 0.95 1.14 1bj4A1 LEU 377 H 0.04 0.56 -0.11 -0.55 8.37 8.32 1bj4A1 LEU 377 HA 0.02 -0.00 0.33 -0.75 4.35 3.95 1bj4A1 LEU 377 HB2 0.03 0.07 0.11 -0.04 1.64 1.80 1bj4A1 LEU 377 HB3 0.03 0.03 0.01 -0.04 1.64 1.66 1bj4A1 LEU 377 HG 0.03 0.10 0.04 -0.04 1.64 1.77 1bj4A1 LEU 377 HD13 0.02 -0.04 -0.18 -0.04 0.93 0.69 1bj4A1 LEU 377 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.88 1bj4A1 GLU 378 H 0.03 0.36 -0.36 -0.55 8.60 8.08 1bj4A1 GLU 378 HA 0.02 0.05 0.32 -0.75 4.29 3.93 1bj4A1 GLU 378 HB2 0.02 0.07 0.16 -0.04 2.09 2.30 1bj4A1 GLU 378 HB3 0.03 0.13 0.17 -0.04 1.99 2.27 1bj4A1 GLU 378 HG2 0.02 -0.00 -0.13 -0.04 2.34 2.19 1bj4A1 GLU 378 HG3 0.02 -0.05 0.01 -0.04 2.34 2.28 1bj4A1 ALA 379 H 0.02 0.51 -0.11 -0.55 8.40 8.27 1bj4A1 ALA 379 HA 0.01 -0.01 0.41 -0.75 4.34 3.99 1bj4A1 ALA 379 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1bj4A1 CYS 380 H 0.01 0.31 -0.64 -0.55 8.50 7.63 1bj4A1 CYS 380 HA -0.01 0.13 0.83 -0.75 4.58 4.78 1bj4A1 CYS 380 HB2 -0.01 0.05 0.04 -0.04 2.97 3.01 1bj4A1 CYS 380 HB3 -0.04 -0.05 0.02 -0.04 2.97 2.86 1bj4A1 SER 381 H 0.01 0.49 -0.29 -0.55 8.46 8.12 1bj4A1 SER 381 HA 0.02 0.03 0.29 -0.75 4.49 4.08 1bj4A1 SER 381 HB2 0.01 0.23 0.05 -0.04 3.95 4.20 1bj4A1 SER 381 HB3 0.02 -0.07 0.19 -0.04 3.93 4.03 1bj4A1 ILE 382 H 0.02 0.74 -0.13 -0.55 8.25 8.33 1bj4A1 ILE 382 HA 0.05 0.13 0.81 -0.75 4.18 4.42 1bj4A1 ILE 382 HB 0.03 -0.10 0.11 -0.04 1.89 1.89 1bj4A1 ILE 382 HG12 0.01 0.15 -0.24 -0.04 1.49 1.37 1bj4A1 ILE 382 HG13 0.03 -0.07 -0.07 -0.04 1.21 1.06 1bj4A1 ILE 382 HG23 0.06 -0.03 -0.16 -0.04 0.93 0.76 1bj4A1 ILE 382 HD13 0.08 -0.00 -0.09 -0.04 0.88 0.83 1bj4A1 ALA 383 H 0.05 0.70 0.20 -0.55 8.40 8.80 1bj4A1 ALA 383 HA 0.03 0.16 0.85 -0.75 4.34 4.63 1bj4A1 ALA 383 HB3 0.03 -0.02 0.02 -0.04 1.41 1.41 1bj4A1 CYS 384 H 0.02 0.38 0.24 -0.55 8.50 8.60 1bj4A1 CYS 384 HA 0.03 0.02 0.33 -0.75 4.58 4.20 1bj4A1 CYS 384 HB2 0.01 0.11 0.11 -0.04 2.97 3.16 1bj4A1 CYS 384 HB3 0.03 0.11 -0.25 -0.04 2.97 2.82 1bj4A1 ASN 385 H 0.01 0.39 0.27 -0.55 8.53 8.65 1bj4A1 ASN 385 HA 0.00 0.18 0.90 -0.75 4.76 5.09 1bj4A1 ASN 385 HB2 -0.00 0.04 0.14 -0.04 2.88 3.02 1bj4A1 ASN 385 HB3 0.01 0.03 -0.05 -0.04 2.79 2.74 1bj4A1 ASN 385 HD21 0.00 -0.09 -0.01 -0.04 7.03 6.89 1bj4A1 ASN 385 HD22 -0.01 0.36 -0.09 -0.04 7.74 7.97 1bj4A1 LYS 386 H -0.01 0.11 0.16 -0.55 8.42 8.12 1bj4A1 LYS 386 HA -0.02 0.23 0.59 -0.75 4.32 4.37 1bj4A1 LYS 386 HB2 -0.03 -0.07 -0.07 -0.04 1.87 1.65 1bj4A1 LYS 386 HB3 -0.03 0.15 -0.14 -0.04 1.79 1.73 1bj4A1 LYS 386 HG2 -0.02 -0.03 0.07 -0.04 1.46 1.44 1bj4A1 LYS 386 HG3 -0.03 -0.02 -0.20 -0.04 1.46 1.17 1bj4A1 LYS 386 HD2 -0.03 -0.05 -0.03 -0.04 1.69 1.54 1bj4A1 LYS 386 HD3 -0.03 0.05 0.04 -0.04 1.68 1.70 1bj4A1 LYS 386 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.91 1bj4A1 LYS 386 HE3 -0.02 0.03 0.02 -0.04 2.99 2.98 1bj4A1 ASN 387 H -0.03 0.40 0.01 -0.55 8.53 8.37 1bj4A1 ASN 387 HA -0.04 0.02 0.41 -0.75 4.76 4.39 1bj4A1 ASN 387 HB2 -0.03 0.12 -0.48 -0.04 2.88 2.45 1bj4A1 ASN 387 HB3 -0.03 -0.05 -0.22 -0.04 2.79 2.45 1bj4A1 ASN 387 HD21 -0.05 -0.05 -0.03 -0.04 7.03 6.86 1bj4A1 ASN 387 HD22 -0.04 0.33 -0.22 -0.04 7.74 7.77 1bj4A1 THR 388 H -0.04 0.15 0.12 -0.55 8.28 7.96 1bj4A1 THR 388 HA -0.03 -0.21 0.54 -0.75 4.39 3.94 1bj4A1 THR 388 HB -0.03 0.10 0.08 -0.04 4.32 4.43 1bj4A1 THR 388 HG23 -0.03 -0.01 0.06 -0.04 1.22 1.20 1bj4A1 CYS 389 H -0.02 -0.04 0.27 -0.55 8.50 8.16 1bj4A1 CYS 389 HA -0.02 0.28 0.83 -0.75 4.58 4.91 1bj4A1 CYS 389 HB2 -0.01 -0.10 0.05 -0.04 2.97 2.87 1bj4A1 CYS 389 HB3 -0.01 0.19 0.04 -0.04 2.97 3.14 1bj4A1 PRO 390 HA -0.01 -0.02 0.46 -0.51 4.44 4.37 1bj4A1 PRO 390 HB2 -0.00 0.20 0.15 -0.04 2.28 2.58 1bj4A1 PRO 390 HB3 0.00 -0.03 -0.12 -0.04 2.02 1.84 1bj4A1 PRO 390 HG2 -0.01 0.04 0.08 -0.04 2.03 2.10 1bj4A1 PRO 390 HG3 -0.00 0.06 0.04 -0.04 2.03 2.08 1bj4A1 PRO 390 HD2 -0.02 0.10 0.20 -0.04 3.68 3.92 1bj4A1 PRO 390 HD3 -0.02 0.16 0.22 -0.04 3.65 3.97 1bj4A1 GLY 391 H -0.01 0.10 0.26 -0.55 8.43 8.24 1bj4A1 GLY 391 HA2 -0.00 -0.02 0.29 -0.51 4.01 3.77 1bj4A1 GLY 391 HA3 -0.00 0.26 0.81 -0.51 4.01 4.57 1bj4A1 ASP 392 H -0.01 0.33 0.14 -0.55 8.40 8.32 1bj4A1 ASP 392 HA -0.01 0.10 0.67 -0.75 4.63 4.64 1bj4A1 ASP 392 HB2 -0.02 0.12 0.22 -0.04 2.71 2.99 1bj4A1 ASP 392 HB3 -0.01 -0.04 -0.01 -0.04 2.70 2.59 1bj4A1 ARG 393 H -0.01 0.21 0.21 -0.55 8.46 8.32 1bj4A1 ARG 393 HA -0.00 0.15 0.56 -0.75 4.34 4.29 1bj4A1 ARG 393 HB2 -0.00 0.01 0.18 -0.04 1.90 2.04 1bj4A1 ARG 393 HB3 -0.00 0.07 0.11 -0.04 1.80 1.93 1bj4A1 ARG 393 HG2 -0.01 -0.02 -0.11 -0.04 1.67 1.49 1bj4A1 ARG 393 HG3 -0.00 0.03 0.04 -0.04 1.67 1.70 1bj4A1 ARG 393 HD2 -0.01 0.04 0.06 -0.04 3.22 3.27 1bj4A1 ARG 393 HD3 -0.01 0.08 0.16 -0.04 3.22 3.41 1bj4A1 SER 394 H -0.01 0.10 -0.44 -0.55 8.46 7.56 1bj4A1 SER 394 HA -0.00 0.12 0.59 -0.75 4.49 4.44 1bj4A1 SER 394 HB2 -0.00 0.24 -0.13 -0.04 3.95 4.01 1bj4A1 SER 394 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 1bj4A1 ALA 395 H 0.00 0.25 0.08 -0.55 8.40 8.19 1bj4A1 ALA 395 HA -0.02 0.07 0.39 -0.75 4.34 4.03 1bj4A1 ALA 395 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 1bj4A1 LEU 396 H -0.01 0.00 -0.49 -0.55 8.37 7.32 1bj4A1 LEU 396 HA -0.01 0.14 0.52 -0.75 4.35 4.25 1bj4A1 LEU 396 HB2 -0.00 -0.04 0.04 -0.04 1.64 1.60 1bj4A1 LEU 396 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.58 1bj4A1 LEU 396 HG -0.01 0.00 0.02 -0.04 1.64 1.61 1bj4A1 LEU 396 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1bj4A1 LEU 396 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.84 1bj4A1 ARG 397 H -0.02 0.19 -0.33 -0.55 8.46 7.75 1bj4A1 ARG 397 HA -0.04 0.16 0.78 -0.75 4.34 4.49 1bj4A1 ARG 397 HB2 -0.03 -0.01 -0.10 -0.04 1.90 1.72 1bj4A1 ARG 397 HB3 -0.02 -0.00 0.14 -0.04 1.80 1.87 1bj4A1 ARG 397 HG2 -0.04 -0.03 -0.07 -0.04 1.67 1.49 1bj4A1 ARG 397 HG3 -0.05 -0.01 -0.00 -0.04 1.67 1.57 1bj4A1 ARG 397 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 1bj4A1 ARG 397 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.14 1bj4A1 PRO 398 HA -0.03 -0.01 0.50 -0.51 4.44 4.39 1bj4A1 PRO 398 HB2 -0.03 -0.03 -0.34 -0.04 2.28 1.84 1bj4A1 PRO 398 HB3 -0.03 0.05 -0.04 -0.04 2.02 1.95 1bj4A1 PRO 398 HG2 -0.04 -0.14 0.04 -0.04 2.03 1.85 1bj4A1 PRO 398 HG3 -0.03 0.11 -0.07 -0.04 2.03 2.00 1bj4A1 PRO 398 HD2 -0.04 0.18 -0.05 -0.04 3.68 3.73 1bj4A1 PRO 398 HD3 -0.03 0.33 -0.40 -0.04 3.65 3.50 1bj4A1 SER 399 H -0.02 0.06 0.30 -0.55 8.46 8.25 1bj4A1 SER 399 HA -0.02 0.10 0.70 -0.75 4.49 4.51 1bj4A1 SER 399 HB2 -0.01 -0.03 0.18 -0.04 3.95 4.04 1bj4A1 SER 399 HB3 -0.01 -0.06 0.16 -0.04 3.93 3.98 1bj4A1 GLY 400 H -0.02 0.19 0.02 -0.55 8.43 8.07 1bj4A1 GLY 400 HA2 0.00 0.27 1.02 -0.51 4.01 4.80 1bj4A1 GLY 400 HA3 -0.01 0.05 0.27 -0.51 4.01 3.81 1bj4A1 LEU 401 H -0.01 0.39 0.28 -0.55 8.37 8.48 1bj4A1 LEU 401 HA -0.01 0.17 0.81 -0.75 4.35 4.56 1bj4A1 LEU 401 HB2 -0.01 -0.03 0.06 -0.04 1.64 1.63 1bj4A1 LEU 401 HB3 -0.01 0.07 -0.14 -0.04 1.64 1.52 1bj4A1 LEU 401 HG 0.00 -0.07 -0.30 -0.04 1.64 1.22 1bj4A1 LEU 401 HD13 0.01 0.01 -0.18 -0.04 0.93 0.73 1bj4A1 LEU 401 HD23 -0.00 0.00 -0.18 -0.04 0.89 0.67 1bj4A1 ARG 402 H -0.02 0.71 0.25 -0.55 8.46 8.85 1bj4A1 ARG 402 HA -0.05 0.23 1.03 -0.75 4.34 4.80 1bj4A1 ARG 402 HB2 -0.04 -0.02 0.01 -0.04 1.90 1.81 1bj4A1 ARG 402 HB3 -0.02 -0.03 0.19 -0.04 1.80 1.89 1bj4A1 ARG 402 HG2 -0.04 -0.02 -0.22 -0.04 1.67 1.34 1bj4A1 ARG 402 HG3 -0.08 0.03 -0.05 -0.04 1.67 1.53 1bj4A1 ARG 402 HD2 -0.10 0.04 -0.01 -0.04 3.22 3.12 1bj4A1 ARG 402 HD3 -0.07 -0.01 -0.03 -0.04 3.22 3.08 1bj4A1 LEU 403 H -0.05 0.60 0.38 -0.55 8.37 8.75 1bj4A1 LEU 403 HA 0.00 0.34 1.08 -0.75 4.35 5.02 1bj4A1 LEU 403 HB2 -0.04 -0.06 0.09 -0.04 1.64 1.59 1bj4A1 LEU 403 HB3 0.01 0.08 0.01 -0.04 1.64 1.71 1bj4A1 LEU 403 HG -0.03 -0.05 -0.31 -0.04 1.64 1.21 1bj4A1 LEU 403 HD13 -0.05 0.00 -0.12 -0.04 0.93 0.72 1bj4A1 LEU 403 HD23 0.01 0.04 -0.17 -0.04 0.89 0.72 1bj4A1 GLY 404 H 0.03 0.71 0.27 -0.55 8.43 8.90 1bj4A1 GLY 404 HA2 -0.08 0.27 1.15 -0.51 4.01 4.84 1bj4A1 GLY 404 HA3 0.03 -0.11 0.28 -0.51 4.01 3.70 1bj4A1 THR 405 H -0.03 0.61 0.34 -0.55 8.28 8.64 1bj4A1 THR 405 HA 0.13 0.21 0.94 -0.75 4.39 4.91 1bj4A1 THR 405 HB -0.53 -0.07 0.06 -0.04 4.32 3.74 1bj4A1 THR 405 HG23 -0.51 0.01 -0.25 -0.04 1.22 0.43 1bj4A1 PRO 406 HA 0.06 0.06 0.43 -0.51 4.44 4.48 1bj4A1 PRO 406 HB2 0.10 0.10 -0.03 -0.04 2.28 2.41 1bj4A1 PRO 406 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 1bj4A1 PRO 406 HG2 0.10 0.14 0.03 -0.04 2.03 2.26 1bj4A1 PRO 406 HG3 0.16 0.08 0.10 -0.04 2.03 2.32 1bj4A1 PRO 406 HD2 0.13 -0.02 -0.05 -0.04 3.68 3.70 1bj4A1 PRO 406 HD3 0.18 0.06 0.22 -0.04 3.65 4.06 1bj4A1 ALA 407 H 0.09 0.17 -0.30 -0.55 8.40 7.82 1bj4A1 ALA 407 HA 0.04 -0.02 0.30 -0.75 4.34 3.91 1bj4A1 ALA 407 HB3 -0.03 0.07 -0.14 -0.04 1.41 1.27 1bj4A1 LEU 408 H 0.19 0.22 -0.05 -0.55 8.37 8.18 1bj4A1 LEU 408 HA 0.07 0.14 0.47 -0.75 4.35 4.27 1bj4A1 LEU 408 HB2 0.27 0.02 0.09 -0.04 1.64 1.99 1bj4A1 LEU 408 HB3 -0.24 -0.06 -0.01 -0.04 1.64 1.29 1bj4A1 LEU 408 HG 0.06 0.21 0.08 -0.04 1.64 1.95 1bj4A1 LEU 408 HD13 -0.15 -0.03 -0.11 -0.04 0.93 0.61 1bj4A1 LEU 408 HD23 -0.13 0.00 0.08 -0.04 0.89 0.80 1bj4A1 THR 409 H 0.25 0.49 -0.20 -0.55 8.28 8.28 1bj4A1 THR 409 HA 0.21 0.08 0.38 -0.75 4.39 4.31 1bj4A1 THR 409 HB 0.16 0.05 0.06 -0.04 4.32 4.55 1bj4A1 THR 409 HG23 0.05 0.00 -0.14 -0.04 1.22 1.10 1bj4A1 SER 410 H 0.29 0.43 -0.29 -0.55 8.46 8.34 1bj4A1 SER 410 HA 0.07 -0.01 0.39 -0.75 4.49 4.18 1bj4A1 SER 410 HB2 0.29 0.24 0.17 -0.04 3.95 4.61 1bj4A1 SER 410 HB3 0.08 -0.06 0.09 -0.04 3.93 4.00 1bj4A1 ARG 411 H 0.09 0.28 -0.46 -0.55 8.46 7.82 1bj4A1 ARG 411 HA -0.01 0.11 0.67 -0.75 4.34 4.35 1bj4A1 ARG 411 HB2 -0.13 0.01 0.16 -0.04 1.90 1.90 1bj4A1 ARG 411 HB3 -0.05 0.08 0.18 -0.04 1.80 1.96 1bj4A1 ARG 411 HG2 -0.25 -0.01 0.07 -0.04 1.67 1.44 1bj4A1 ARG 411 HG3 0.11 0.05 0.08 -0.04 1.67 1.87 1bj4A1 ARG 411 HD2 -0.15 -0.09 0.01 -0.04 3.22 2.95 1bj4A1 ARG 411 HD3 -0.07 -0.09 0.06 -0.04 3.22 3.08 1bj4A1 GLY 412 H 0.07 0.41 -0.29 -0.55 8.43 8.07 1bj4A1 GLY 412 HA2 0.10 -0.02 0.28 -0.51 4.01 3.86 1bj4A1 GLY 412 HA3 0.15 0.16 0.88 -0.51 4.01 4.70 1bj4A1 LEU 413 H -0.15 0.31 -0.00 -0.55 8.37 7.98 1bj4A1 LEU 413 HA -0.11 -0.02 0.36 -0.75 4.35 3.82 1bj4A1 LEU 413 HB2 -0.04 -0.01 -0.21 -0.04 1.64 1.34 1bj4A1 LEU 413 HB3 -0.25 -0.07 -0.09 -0.04 1.64 1.19 1bj4A1 LEU 413 HG -0.52 -0.05 -0.07 -0.04 1.64 0.96 1bj4A1 LEU 413 HD13 -0.62 -0.03 -0.12 -0.04 0.93 0.13 1bj4A1 LEU 413 HD23 -1.48 0.05 -0.05 -0.04 0.89 -0.64 1bj4A1 LEU 414 H 0.10 0.01 0.21 -0.55 8.37 8.15 1bj4A1 LEU 414 HA 0.13 0.29 0.81 -0.75 4.35 4.82 1bj4A1 LEU 414 HB2 0.10 -0.11 0.09 -0.04 1.64 1.68 1bj4A1 LEU 414 HB3 0.08 -0.13 0.20 -0.04 1.64 1.74 1bj4A1 LEU 414 HG 0.11 0.28 -0.12 -0.04 1.64 1.86 1bj4A1 LEU 414 HD13 0.07 -0.01 0.03 -0.04 0.93 0.98 1bj4A1 LEU 414 HD23 0.07 0.04 0.02 -0.04 0.89 0.98 1bj4A1 GLU 415 H 0.08 0.22 0.13 -0.55 8.60 8.49 1bj4A1 GLU 415 HA 0.11 0.11 0.32 -0.75 4.29 4.07 1bj4A1 GLU 415 HB2 0.04 -0.04 0.14 -0.04 2.09 2.19 1bj4A1 GLU 415 HB3 0.03 0.05 -0.01 -0.04 1.99 2.02 1bj4A1 GLU 415 HG2 0.00 0.06 0.00 -0.04 2.34 2.37 1bj4A1 GLU 415 HG3 0.01 0.04 -0.10 -0.04 2.34 2.24 1bj4A1 LYS 416 H 0.06 0.12 -0.10 -0.55 8.42 7.95 1bj4A1 LYS 416 HA 0.02 0.09 0.39 -0.75 4.32 4.07 1bj4A1 LYS 416 HB2 0.04 0.08 -0.03 -0.04 1.87 1.92 1bj4A1 LYS 416 HB3 0.03 0.05 0.09 -0.04 1.79 1.91 1bj4A1 LYS 416 HG2 0.08 -0.13 0.02 -0.04 1.46 1.39 1bj4A1 LYS 416 HG3 0.06 0.10 0.02 -0.04 1.46 1.60 1bj4A1 LYS 416 HD2 0.04 0.07 0.04 -0.04 1.69 1.80 1bj4A1 LYS 416 HD3 0.05 -0.17 0.10 -0.04 1.68 1.62 1bj4A1 LYS 416 HE2 0.04 0.02 0.05 -0.04 2.99 3.06 1bj4A1 LYS 416 HE3 0.06 -0.04 0.05 -0.04 2.99 3.02 1bj4A1 ASP 417 H 0.10 0.07 -0.28 -0.55 8.40 7.73 1bj4A1 ASP 417 HA 0.12 0.09 0.40 -0.75 4.63 4.49 1bj4A1 ASP 417 HB2 0.01 0.06 0.18 -0.04 2.71 2.92 1bj4A1 ASP 417 HB3 0.11 0.11 0.05 -0.04 2.70 2.92 1bj4A1 PHE 418 H 0.17 0.56 -0.10 -0.55 8.34 8.41 1bj4A1 PHE 418 HA -0.03 0.04 0.38 -0.75 4.62 4.26 1bj4A1 PHE 418 HB2 -0.03 0.05 0.06 -0.04 3.15 3.19 1bj4A1 PHE 418 HB3 -0.05 -0.00 -0.03 -0.04 3.06 2.93 1bj4A1 PHE 418 HD2 -0.03 -0.00 -0.14 -0.04 7.28 7.06 1bj4A1 PHE 418 HE2 -0.02 0.04 -0.15 -0.04 7.38 7.21 1bj4A1 PHE 418 HZ -0.01 -0.01 0.02 -0.04 7.32 7.28 1bj4A1 GLN 419 H -0.01 0.38 -0.42 -0.55 8.47 7.88 1bj4A1 GLN 419 HA -0.17 0.06 0.48 -0.75 4.36 3.98 1bj4A1 GLN 419 HB2 -0.09 0.18 0.17 -0.04 2.15 2.37 1bj4A1 GLN 419 HB3 -0.19 -0.04 0.02 -0.04 2.02 1.78 1bj4A1 GLN 419 HG2 -0.05 0.01 -0.00 -0.04 2.40 2.31 1bj4A1 GLN 419 HG3 -0.01 0.09 -0.05 -0.04 2.39 2.38 1bj4A1 GLN 419 HE21 0.01 -0.04 -0.08 -0.04 6.97 6.82 1bj4A1 GLN 419 HE22 0.00 0.01 -0.07 -0.04 7.69 7.59 1bj4A1 LYS 420 H -0.21 0.42 -0.09 -0.55 8.42 7.98 1bj4A1 LYS 420 HA -0.39 0.01 0.40 -0.75 4.32 3.59 1bj4A1 LYS 420 HB2 -0.31 -0.00 0.14 -0.04 1.87 1.66 1bj4A1 LYS 420 HB3 -0.47 0.19 0.20 -0.04 1.79 1.67 1bj4A1 LYS 420 HG2 -1.44 0.02 -0.10 -0.04 1.46 -0.11 1bj4A1 LYS 420 HG3 -0.68 -0.06 0.06 -0.04 1.46 0.74 1bj4A1 LYS 420 HD2 -0.40 -0.04 0.01 -0.04 1.69 1.21 1bj4A1 LYS 420 HD3 -1.37 0.04 0.00 -0.04 1.68 0.31 1bj4A1 LYS 420 HE2 -0.75 0.05 -0.02 -0.04 2.99 2.23 1bj4A1 LYS 420 HE3 -0.36 -0.04 -0.01 -0.04 2.99 2.54 1bj4A1 VAL 421 H -0.23 0.50 -0.18 -0.55 8.24 7.78 1bj4A1 VAL 421 HA -0.06 0.04 0.33 -0.75 4.13 3.68 1bj4A1 VAL 421 HB -0.12 0.10 0.11 -0.04 2.12 2.17 1bj4A1 VAL 421 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 1bj4A1 VAL 421 HG23 -0.16 0.07 -0.05 -0.04 0.95 0.76 1bj4A1 ALA 422 H -0.15 0.46 -0.34 -0.55 8.40 7.83 1bj4A1 ALA 422 HA -0.03 -0.03 0.35 -0.75 4.34 3.88 1bj4A1 ALA 422 HB3 -0.14 0.06 0.11 -0.04 1.41 1.41 1bj4A1 HIS 423 H -0.36 0.49 -0.25 -0.55 8.41 7.73 1bj4A1 HIS 423 HA 0.07 -0.00 0.37 -0.75 4.63 4.31 1bj4A1 HIS 423 HB2 -0.22 0.19 0.16 -0.04 3.26 3.36 1bj4A1 HIS 423 HB3 0.00 -0.07 0.01 -0.04 3.20 3.10 1bj4A1 HIS 423 HD2 -0.16 -0.05 -0.03 -0.04 6.97 6.69 1bj4A1 HIS 423 HE1 -0.03 -0.02 -0.04 -0.04 7.75 7.62 1bj4A1 PHE 424 H 0.01 0.58 -0.10 -0.55 8.34 8.29 1bj4A1 PHE 424 HA 0.05 -0.02 0.40 -0.75 4.62 4.30 1bj4A1 PHE 424 HB2 0.01 0.13 0.17 -0.04 3.15 3.42 1bj4A1 PHE 424 HB3 0.03 -0.01 -0.02 -0.04 3.06 3.02 1bj4A1 PHE 424 HD2 0.05 -0.04 -0.04 -0.04 7.28 7.20 1bj4A1 PHE 424 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 1bj4A1 PHE 424 HZ -0.11 0.01 -0.05 -0.04 7.32 7.12 1bj4A1 ILE 425 H 0.15 0.61 -0.23 -0.55 8.25 8.23 1bj4A1 ILE 425 HA 0.08 0.00 0.36 -0.75 4.18 3.88 1bj4A1 ILE 425 HB 0.01 0.18 0.14 -0.04 1.89 2.18 1bj4A1 ILE 425 HG12 0.05 -0.06 -0.05 -0.04 1.49 1.39 1bj4A1 ILE 425 HG13 0.08 0.23 -0.01 -0.04 1.21 1.47 1bj4A1 ILE 425 HG23 -0.04 -0.04 -0.19 -0.04 0.93 0.62 1bj4A1 ILE 425 HD13 0.02 -0.03 -0.13 -0.04 0.88 0.71 1bj4A1 HIS 426 H 0.20 0.61 -0.11 -0.55 8.41 8.57 1bj4A1 HIS 426 HA 0.18 -0.03 0.37 -0.75 4.63 4.40 1bj4A1 HIS 426 HB2 0.19 0.02 0.09 -0.04 3.26 3.53 1bj4A1 HIS 426 HB3 0.16 0.16 0.17 -0.04 3.20 3.64 1bj4A1 HIS 426 HD2 0.10 0.01 -0.13 -0.04 6.97 6.90 1bj4A1 HIS 426 HE1 0.03 0.03 -0.02 -0.04 7.75 7.75 1bj4A1 ARG 427 H 0.17 0.60 -0.19 -0.55 8.46 8.49 1bj4A1 ARG 427 HA -0.04 -0.03 0.43 -0.75 4.34 3.94 1bj4A1 ARG 427 HB2 0.11 0.24 0.15 -0.04 1.90 2.36 1bj4A1 ARG 427 HB3 0.05 -0.08 0.04 -0.04 1.80 1.77 1bj4A1 ARG 427 HG2 0.17 -0.07 0.03 -0.04 1.67 1.76 1bj4A1 ARG 427 HG3 0.23 0.14 -0.02 -0.04 1.67 1.98 1bj4A1 ARG 427 HD2 0.07 -0.04 0.01 -0.04 3.22 3.22 1bj4A1 ARG 427 HD3 0.10 -0.04 -0.01 -0.04 3.22 3.24 1bj4A1 GLY 428 H 0.04 0.47 -0.35 -0.55 8.43 8.05 1bj4A1 GLY 428 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 1bj4A1 GLY 428 HA3 0.02 0.09 0.27 -0.51 4.01 3.89 1bj4A1 ILE 429 H -0.02 0.46 -0.22 -0.55 8.25 7.93 1bj4A1 ILE 429 HA 0.03 -0.05 0.39 -0.75 4.18 3.80 1bj4A1 ILE 429 HB -0.00 0.20 0.12 -0.04 1.89 2.17 1bj4A1 ILE 429 HG12 0.08 0.35 0.03 -0.04 1.49 1.91 1bj4A1 ILE 429 HG13 0.29 -0.03 -0.08 -0.04 1.21 1.35 1bj4A1 ILE 429 HG23 0.11 -0.03 -0.09 -0.04 0.93 0.88 1bj4A1 ILE 429 HD13 0.08 -0.04 -0.11 -0.04 0.88 0.77 1bj4A1 GLU 430 H -0.19 0.56 -0.12 -0.55 8.60 8.30 1bj4A1 GLU 430 HA -0.06 0.04 0.43 -0.75 4.29 3.95 1bj4A1 GLU 430 HB2 -0.07 0.17 0.18 -0.04 2.09 2.33 1bj4A1 GLU 430 HB3 -0.02 -0.06 0.01 -0.04 1.99 1.87 1bj4A1 GLU 430 HG2 -0.11 -0.02 0.03 -0.04 2.34 2.20 1bj4A1 GLU 430 HG3 -0.58 0.19 0.01 -0.04 2.34 1.91 1bj4A1 LEU 431 H -0.02 0.57 -0.17 -0.55 8.37 8.19 1bj4A1 LEU 431 HA 0.01 -0.03 0.34 -0.75 4.35 3.92 1bj4A1 LEU 431 HB2 0.00 0.22 0.16 -0.04 1.64 1.98 1bj4A1 LEU 431 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.64 1bj4A1 LEU 431 HG 0.05 -0.04 0.00 -0.04 1.64 1.61 1bj4A1 LEU 431 HD13 0.01 0.00 -0.14 -0.04 0.93 0.76 1bj4A1 LEU 431 HD23 -0.00 -0.03 0.00 -0.04 0.89 0.82 1bj4A1 THR 432 H 0.02 0.40 -0.38 -0.55 8.28 7.77 1bj4A1 THR 432 HA 0.16 -0.02 0.37 -0.75 4.39 4.15 1bj4A1 THR 432 HB 0.05 0.22 0.18 -0.04 4.32 4.73 1bj4A1 THR 432 HG23 0.07 -0.04 -0.19 -0.04 1.22 1.02 1bj4A1 LEU 433 H 0.02 0.71 -0.06 -0.55 8.37 8.50 1bj4A1 LEU 433 HA 0.04 -0.02 0.37 -0.75 4.35 4.00 1bj4A1 LEU 433 HB2 0.01 0.14 0.23 -0.04 1.64 1.97 1bj4A1 LEU 433 HB3 0.02 -0.06 0.03 -0.04 1.64 1.59 1bj4A1 LEU 433 HG 0.01 0.02 0.03 -0.04 1.64 1.66 1bj4A1 LEU 433 HD13 0.00 -0.00 0.01 -0.04 0.93 0.89 1bj4A1 LEU 433 HD23 0.01 0.01 -0.01 -0.04 0.89 0.85 1bj4A1 GLN 434 H 0.01 0.59 -0.21 -0.55 8.47 8.31 1bj4A1 GLN 434 HA 0.04 0.00 0.38 -0.75 4.36 4.03 1bj4A1 GLN 434 HB2 0.01 0.16 0.16 -0.04 2.15 2.43 1bj4A1 GLN 434 HB3 0.18 -0.07 -0.03 -0.04 2.02 2.05 1bj4A1 GLN 434 HG2 0.07 -0.06 0.01 -0.04 2.40 2.38 1bj4A1 GLN 434 HG3 0.04 0.22 -0.01 -0.04 2.39 2.60 1bj4A1 GLN 434 HE21 0.06 -0.03 -0.07 -0.04 6.97 6.89 1bj4A1 GLN 434 HE22 0.04 0.01 -0.19 -0.04 7.69 7.51 1bj4A1 ILE 435 H -0.19 0.58 -0.09 -0.55 8.25 8.00 1bj4A1 ILE 435 HA -0.43 -0.01 0.41 -0.75 4.18 3.39 1bj4A1 ILE 435 HB -0.41 0.11 0.13 -0.04 1.89 1.68 1bj4A1 ILE 435 HG12 -1.79 -0.08 -0.02 -0.04 1.49 -0.44 1bj4A1 ILE 435 HG13 -0.67 0.28 0.14 -0.04 1.21 0.91 1bj4A1 ILE 435 HG23 -0.85 -0.03 -0.10 -0.04 0.93 -0.09 1bj4A1 ILE 435 HD13 -0.49 -0.03 -0.04 -0.04 0.88 0.28 1bj4A1 GLN 436 H 0.11 0.62 -0.17 -0.55 8.47 8.48 1bj4A1 GLN 436 HA 0.26 -0.04 0.37 -0.75 4.36 4.19 1bj4A1 GLN 436 HB2 0.20 0.01 0.08 -0.04 2.15 2.40 1bj4A1 GLN 436 HB3 0.08 0.16 0.15 -0.04 2.02 2.37 1bj4A1 GLN 436 HG2 0.05 0.03 -0.13 -0.04 2.40 2.30 1bj4A1 GLN 436 HG3 0.06 -0.09 0.03 -0.04 2.39 2.35 1bj4A1 GLN 436 HE21 -0.01 0.24 0.32 -0.04 6.97 7.48 1bj4A1 GLN 436 HE22 0.02 0.03 0.07 -0.04 7.69 7.77 1bj4A1 SER 437 H 0.04 0.57 -0.12 -0.55 8.46 8.41 1bj4A1 SER 437 HA 0.04 0.03 0.49 -0.75 4.49 4.29 1bj4A1 SER 437 HB2 0.03 -0.09 0.06 -0.04 3.95 3.91 1bj4A1 SER 437 HB3 0.03 0.02 0.10 -0.04 3.93 4.04 1bj4A1 ASP 438 H 0.04 0.43 -0.23 -0.55 8.40 8.09 1bj4A1 ASP 438 HA 0.06 0.01 0.45 -0.75 4.63 4.40 1bj4A1 ASP 438 HB2 0.16 0.14 0.13 -0.04 2.71 3.10 1bj4A1 ASP 438 HB3 0.07 0.06 0.12 -0.04 2.70 2.91 1bj4A1 THR 439 H 0.03 0.39 -0.36 -0.55 8.28 7.80 1bj4A1 THR 439 HA 0.03 0.12 0.81 -0.75 4.39 4.60 1bj4A1 THR 439 HB -0.00 -0.03 -0.00 -0.04 4.32 4.24 1bj4A1 THR 439 HG23 0.09 0.11 0.00 -0.04 1.22 1.38 1bj4A1 GLY 440 H 0.04 0.28 -0.41 -0.55 8.43 7.80 1bj4A1 GLY 440 HA2 0.03 0.04 0.35 -0.51 4.01 3.92 1bj4A1 GLY 440 HA3 0.03 0.07 0.75 -0.51 4.01 4.34 1bj4A1 VAL 441 H 0.02 0.11 0.18 -0.55 8.24 8.00 1bj4A1 VAL 441 HA 0.02 0.24 0.67 -0.75 4.13 4.31 1bj4A1 VAL 441 HB 0.01 0.02 0.11 -0.04 2.12 2.22 1bj4A1 VAL 441 HG13 0.01 0.02 0.03 -0.04 0.97 0.99 1bj4A1 VAL 441 HG23 0.01 -0.01 -0.01 -0.04 0.95 0.91 1bj4A1 ALA 442 H 0.02 0.04 -0.05 -0.55 8.40 7.87 1bj4A1 ALA 442 HA 0.01 0.22 0.77 -0.75 4.34 4.58 1bj4A1 ALA 442 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1bj4A1 ALA 443 H 0.03 0.19 -0.54 -0.55 8.40 7.53 1bj4A1 ALA 443 HA 0.03 0.03 0.49 -0.75 4.34 4.14 1bj4A1 ALA 443 HB3 0.06 0.10 -0.03 -0.04 1.41 1.49 1bj4A1 THR 444 H 0.04 0.06 0.18 -0.55 8.28 8.01 1bj4A1 THR 444 HA 0.01 0.28 0.79 -0.75 4.39 4.72 1bj4A1 THR 444 HB 0.02 -0.09 0.16 -0.04 4.32 4.36 1bj4A1 THR 444 HG23 0.01 0.06 0.01 -0.04 1.22 1.26 1bj4A1 LEU 445 H 0.01 0.22 0.16 -0.55 8.37 8.21 1bj4A1 LEU 445 HA 0.02 0.12 0.37 -0.75 4.35 4.10 1bj4A1 LEU 445 HB2 -0.04 0.05 0.11 -0.04 1.64 1.73 1bj4A1 LEU 445 HB3 0.00 -0.00 0.10 -0.04 1.64 1.69 1bj4A1 LEU 445 HG 0.02 0.01 -0.11 -0.04 1.64 1.52 1bj4A1 LEU 445 HD13 -0.10 0.00 -0.05 -0.04 0.93 0.75 1bj4A1 LEU 445 HD23 -0.03 0.02 -0.00 -0.04 0.89 0.84 1bj4A1 LYS 446 H 0.03 0.05 -0.20 -0.55 8.42 7.75 1bj4A1 LYS 446 HA 0.04 0.12 0.38 -0.75 4.32 4.11 1bj4A1 LYS 446 HB2 0.02 0.03 0.08 -0.04 1.87 1.96 1bj4A1 LYS 446 HB3 0.03 -0.07 0.07 -0.04 1.79 1.78 1bj4A1 LYS 446 HG2 0.03 0.02 -0.24 -0.04 1.46 1.23 1bj4A1 LYS 446 HG3 0.02 0.03 0.00 -0.04 1.46 1.48 1bj4A1 LYS 446 HD2 0.02 0.01 -0.01 -0.04 1.69 1.67 1bj4A1 LYS 446 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1bj4A1 LYS 446 HE2 0.01 0.02 -0.02 -0.04 2.99 2.96 1bj4A1 LYS 446 HE3 0.02 0.01 -0.06 -0.04 2.99 2.91 1bj4A1 GLU 447 H 0.05 0.07 -0.20 -0.55 8.60 7.98 1bj4A1 GLU 447 HA 0.03 0.07 0.43 -0.75 4.29 4.07 1bj4A1 GLU 447 HB2 0.06 0.10 0.12 -0.04 2.09 2.33 1bj4A1 GLU 447 HB3 0.03 0.08 0.06 -0.04 1.99 2.12 1bj4A1 GLU 447 HG2 0.02 0.05 0.04 -0.04 2.34 2.41 1bj4A1 GLU 447 HG3 0.03 -0.14 0.08 -0.04 2.34 2.27 1bj4A1 PHE 448 H 0.19 0.36 -0.22 -0.55 8.34 8.11 1bj4A1 PHE 448 HA -0.03 0.08 0.36 -0.75 4.62 4.28 1bj4A1 PHE 448 HB2 -0.02 0.06 0.01 -0.04 3.15 3.16 1bj4A1 PHE 448 HB3 -0.02 0.08 0.12 -0.04 3.06 3.20 1bj4A1 PHE 448 HD2 -0.04 0.05 -0.19 -0.04 7.28 7.06 1bj4A1 PHE 448 HE2 -0.06 0.09 -0.02 -0.04 7.38 7.34 1bj4A1 PHE 448 HZ -0.07 0.02 -0.03 -0.04 7.32 7.19 1bj4A1 LYS 449 H 0.18 0.47 -0.18 -0.55 8.42 8.34 1bj4A1 LYS 449 HA 0.08 0.03 0.36 -0.75 4.32 4.05 1bj4A1 LYS 449 HB2 0.06 0.14 0.11 -0.04 1.87 2.14 1bj4A1 LYS 449 HB3 0.05 -0.02 0.02 -0.04 1.79 1.80 1bj4A1 LYS 449 HG2 0.13 -0.04 0.04 -0.04 1.46 1.55 1bj4A1 LYS 449 HG3 0.13 0.28 0.12 -0.04 1.46 1.95 1bj4A1 LYS 449 HD2 0.05 -0.01 0.00 -0.04 1.69 1.68 1bj4A1 LYS 449 HD3 0.05 0.00 -0.00 -0.04 1.68 1.69 1bj4A1 LYS 449 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 1bj4A1 LYS 449 HE3 0.04 -0.06 -0.13 -0.04 2.99 2.80 1bj4A1 GLU 450 H 0.01 0.29 -0.34 -0.55 8.60 8.02 1bj4A1 GLU 450 HA -0.00 0.06 0.46 -0.75 4.29 4.05 1bj4A1 GLU 450 HB2 0.00 0.14 0.18 -0.04 2.09 2.37 1bj4A1 GLU 450 HB3 0.00 -0.04 0.01 -0.04 1.99 1.92 1bj4A1 GLU 450 HG2 0.01 -0.03 0.01 -0.04 2.34 2.30 1bj4A1 GLU 450 HG3 0.02 0.19 0.08 -0.04 2.34 2.58 1bj4A1 ARG 451 H -0.08 0.53 -0.04 -0.55 8.46 8.33 1bj4A1 ARG 451 HA -0.01 -0.04 0.41 -0.75 4.34 3.95 1bj4A1 ARG 451 HB2 -0.07 0.06 0.12 -0.04 1.90 1.97 1bj4A1 ARG 451 HB3 -0.28 0.10 0.08 -0.04 1.80 1.66 1bj4A1 ARG 451 HG2 -0.03 0.07 -0.03 -0.04 1.67 1.64 1bj4A1 ARG 451 HG3 0.08 -0.06 -0.02 -0.04 1.67 1.63 1bj4A1 ARG 451 HD2 0.11 -0.00 -0.00 -0.04 3.22 3.28 1bj4A1 ARG 451 HD3 0.05 -0.09 0.07 -0.04 3.22 3.21 1bj4A1 LEU 452 H -0.24 0.46 -0.27 -0.55 8.37 7.77 1bj4A1 LEU 452 HA -0.24 0.01 0.39 -0.75 4.35 3.76 1bj4A1 LEU 452 HB2 -0.42 -0.02 0.05 -0.04 1.64 1.22 1bj4A1 LEU 452 HB3 -0.13 0.11 0.14 -0.04 1.64 1.72 1bj4A1 LEU 452 HG -0.04 0.05 -0.29 -0.04 1.64 1.32 1bj4A1 LEU 452 HD13 -0.09 -0.01 -0.01 -0.04 0.93 0.78 1bj4A1 LEU 452 HD23 0.05 0.00 -0.16 -0.04 0.89 0.74 1bj4A1 ALA 453 H -0.04 0.42 -0.15 -0.55 8.40 8.08 1bj4A1 ALA 453 HA -0.00 0.09 0.55 -0.75 4.34 4.22 1bj4A1 ALA 453 HB3 -0.00 -0.02 0.12 -0.04 1.41 1.46 1bj4A1 GLY 454 H 0.00 0.11 -0.89 -0.55 8.43 7.11 1bj4A1 GLY 454 HA2 0.01 0.02 0.38 -0.51 4.01 3.91 1bj4A1 GLY 454 HA3 0.03 -0.03 0.34 -0.51 4.01 3.84 1bj4A1 ASP 455 H 0.00 0.11 0.18 -0.55 8.40 8.14 1bj4A1 ASP 455 HA -0.01 0.17 0.55 -0.75 4.63 4.59 1bj4A1 ASP 455 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.76 1bj4A1 ASP 455 HB3 -0.02 0.02 0.04 -0.04 2.70 2.69 1bj4A1 LYS 456 H -0.03 0.08 -0.02 -0.55 8.42 7.90 1bj4A1 LYS 456 HA -0.15 0.08 0.43 -0.75 4.32 3.93 1bj4A1 LYS 456 HB2 -0.11 -0.02 0.12 -0.04 1.87 1.82 1bj4A1 LYS 456 HB3 -0.13 0.04 0.10 -0.04 1.79 1.76 1bj4A1 LYS 456 HG2 -0.99 0.03 -0.20 -0.04 1.46 0.26 1bj4A1 LYS 456 HG3 -0.31 -0.01 0.05 -0.04 1.46 1.14 1bj4A1 LYS 456 HD2 -0.12 -0.02 0.02 -0.04 1.69 1.53 1bj4A1 LYS 456 HD3 -0.08 0.02 -0.01 -0.04 1.68 1.57 1bj4A1 LYS 456 HE2 -0.04 0.03 -0.00 -0.04 2.99 2.93 1bj4A1 LYS 456 HE3 -0.34 0.01 -0.05 -0.04 2.99 2.57 1bj4A1 TYR 457 H 0.08 0.23 -0.26 -0.55 8.29 7.79 1bj4A1 TYR 457 HA -0.03 0.10 0.76 -0.75 4.56 4.63 1bj4A1 TYR 457 HB2 -0.07 0.25 0.08 -0.04 3.06 3.29 1bj4A1 TYR 457 HB3 -0.06 -0.05 0.16 -0.04 2.98 3.00 1bj4A1 TYR 457 HD2 -0.06 0.05 -0.01 -0.04 7.15 7.09 1bj4A1 TYR 457 HE2 -0.05 -0.00 -0.07 -0.04 6.85 6.69 1bj4A1 GLN 458 H 0.00 0.25 -0.53 -0.55 8.47 7.65 1bj4A1 GLN 458 HA 0.02 0.15 0.38 -0.75 4.36 4.15 1bj4A1 GLN 458 HB2 0.00 0.19 0.17 -0.04 2.15 2.47 1bj4A1 GLN 458 HB3 -0.01 0.05 0.16 -0.04 2.02 2.18 1bj4A1 GLN 458 HG2 -0.00 -0.06 -0.21 -0.04 2.40 2.09 1bj4A1 GLN 458 HG3 0.00 0.02 0.03 -0.04 2.39 2.40 1bj4A1 GLN 458 HE21 -0.00 -0.04 -0.00 -0.04 6.97 6.89 1bj4A1 GLN 458 HE22 -0.00 0.01 -0.00 -0.04 7.69 7.65 1bj4A1 ALA 459 H -0.02 0.21 -0.10 -0.55 8.40 7.95 1bj4A1 ALA 459 HA -0.01 0.09 0.47 -0.75 4.34 4.14 1bj4A1 ALA 459 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1bj4A1 ALA 460 H 0.01 0.14 -0.22 -0.55 8.40 7.79 1bj4A1 ALA 460 HA 0.01 0.04 0.42 -0.75 4.34 4.06 1bj4A1 ALA 460 HB3 0.08 0.04 0.08 -0.04 1.41 1.57 1bj4A1 VAL 461 H 0.04 0.53 -0.15 -0.55 8.24 8.11 1bj4A1 VAL 461 HA 0.01 0.01 0.37 -0.75 4.13 3.77 1bj4A1 VAL 461 HB 0.02 0.11 0.16 -0.04 2.12 2.37 1bj4A1 VAL 461 HG13 0.00 -0.02 -0.16 -0.04 0.97 0.76 1bj4A1 VAL 461 HG23 0.03 0.06 0.06 -0.04 0.95 1.06 1bj4A1 GLN 462 H 0.00 0.45 -0.11 -0.55 8.47 8.27 1bj4A1 GLN 462 HA -0.01 0.05 0.41 -0.75 4.36 4.05 1bj4A1 GLN 462 HB2 -0.00 0.09 0.16 -0.04 2.15 2.36 1bj4A1 GLN 462 HB3 -0.00 0.05 0.15 -0.04 2.02 2.18 1bj4A1 GLN 462 HG2 -0.01 -0.03 -0.12 -0.04 2.40 2.21 1bj4A1 GLN 462 HG3 -0.00 -0.01 0.06 -0.04 2.39 2.40 1bj4A1 GLN 462 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.88 1bj4A1 GLN 462 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 1bj4A1 ALA 463 H -0.01 0.53 -0.22 -0.55 8.40 8.15 1bj4A1 ALA 463 HA -0.01 -0.01 0.42 -0.75 4.34 3.98 1bj4A1 ALA 463 HB3 -0.01 0.03 0.13 -0.04 1.41 1.51 1bj4A1 LEU 464 H -0.02 0.54 -0.02 -0.55 8.37 8.32 1bj4A1 LEU 464 HA -0.11 -0.02 0.42 -0.75 4.35 3.89 1bj4A1 LEU 464 HB2 -0.03 -0.02 0.11 -0.04 1.64 1.66 1bj4A1 LEU 464 HB3 -0.04 0.12 0.15 -0.04 1.64 1.82 1bj4A1 LEU 464 HG -0.11 0.06 -0.12 -0.04 1.64 1.43 1bj4A1 LEU 464 HD13 -0.15 -0.02 0.05 -0.04 0.93 0.77 1bj4A1 LEU 464 HD23 -0.01 0.00 -0.13 -0.04 0.89 0.71 1bj4A1 ARG 465 H -0.04 0.70 -0.06 -0.55 8.46 8.51 1bj4A1 ARG 465 HA -0.05 0.19 0.47 -0.75 4.34 4.19 1bj4A1 ARG 465 HB2 -0.02 0.11 0.21 -0.04 1.90 2.17 1bj4A1 ARG 465 HB3 -0.02 -0.01 0.21 -0.04 1.80 1.94 1bj4A1 ARG 465 HG2 -0.01 -0.06 -0.27 -0.04 1.67 1.29 1bj4A1 ARG 465 HG3 -0.01 -0.02 -0.15 -0.04 1.67 1.45 1bj4A1 ARG 465 HD2 -0.00 0.29 0.06 -0.04 3.22 3.52 1bj4A1 ARG 465 HD3 -0.00 -0.07 0.00 -0.04 3.22 3.10 1bj4A1 GLU 466 H -0.03 0.67 -0.09 -0.55 8.60 8.60 1bj4A1 GLU 466 HA -0.01 -0.00 0.43 -0.75 4.29 3.95 1bj4A1 GLU 466 HB2 -0.02 0.14 0.19 -0.04 2.09 2.36 1bj4A1 GLU 466 HB3 -0.01 -0.09 0.03 -0.04 1.99 1.88 1bj4A1 GLU 466 HG2 -0.01 -0.07 0.05 -0.04 2.34 2.27 1bj4A1 GLU 466 HG3 -0.01 0.25 0.15 -0.04 2.34 2.69 1bj4A1 GLU 467 H -0.08 0.48 -0.15 -0.55 8.60 8.30 1bj4A1 GLU 467 HA -0.01 -0.02 0.45 -0.75 4.29 3.96 1bj4A1 GLU 467 HB2 -0.08 0.08 0.15 -0.04 2.09 2.19 1bj4A1 GLU 467 HB3 -0.31 0.10 0.10 -0.04 1.99 1.83 1bj4A1 GLU 467 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.30 1bj4A1 GLU 467 HG3 0.05 -0.04 0.07 -0.04 2.34 2.37 1bj4A1 VAL 468 H -0.20 0.51 -0.21 -0.55 8.24 7.79 1bj4A1 VAL 468 HA -0.19 -0.05 0.48 -0.75 4.13 3.61 1bj4A1 VAL 468 HB -0.09 0.24 0.30 -0.04 2.12 2.53 1bj4A1 VAL 468 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.86 1bj4A1 VAL 468 HG23 -0.33 0.02 0.04 -0.04 0.95 0.64 1bj4A1 GLU 469 H -0.01 0.68 0.11 -0.55 8.60 8.84 1bj4A1 GLU 469 HA 0.04 0.44 0.57 -0.75 4.29 4.59 1bj4A1 GLU 469 HB2 0.01 -0.02 0.17 -0.04 2.09 2.21 1bj4A1 GLU 469 HB3 0.02 -0.11 0.09 -0.04 1.99 1.94 1bj4A1 GLU 469 HG2 0.02 0.17 0.04 -0.04 2.34 2.53 1bj4A1 GLU 469 HG3 -0.00 0.25 0.08 -0.04 2.34 2.63 1bj4A1 SER 470 H 0.05 0.54 -0.19 -0.55 8.46 8.32 1bj4A1 SER 470 HA 0.05 0.02 0.48 -0.75 4.49 4.29 1bj4A1 SER 470 HB2 0.07 -0.08 0.05 -0.04 3.95 3.94 1bj4A1 SER 470 HB3 0.04 -0.04 0.10 -0.04 3.93 3.98 1bj4A1 PHE 471 H 0.27 0.36 -0.34 -0.55 8.34 8.08 1bj4A1 PHE 471 HA 0.12 0.00 0.51 -0.75 4.62 4.50 1bj4A1 PHE 471 HB2 0.33 0.00 0.13 -0.04 3.15 3.57 1bj4A1 PHE 471 HB3 0.31 0.19 0.20 -0.04 3.06 3.72 1bj4A1 PHE 471 HD2 0.21 0.03 -0.01 -0.04 7.28 7.48 1bj4A1 PHE 471 HE2 0.04 -0.05 -0.04 -0.04 7.38 7.29 1bj4A1 PHE 471 HZ 0.07 -0.14 0.01 -0.04 7.32 7.22 1bj4A1 ALA 472 H 0.15 0.57 0.00 -0.55 8.40 8.58 1bj4A1 ALA 472 HA -0.06 -0.05 0.45 -0.75 4.34 3.92 1bj4A1 ALA 472 HB3 0.03 0.07 -0.09 -0.04 1.41 1.38 1bj4A1 SER 473 H 0.03 0.42 -0.25 -0.55 8.46 8.12 1bj4A1 SER 473 HA -0.01 0.09 0.28 -0.75 4.49 4.09 1bj4A1 SER 473 HB2 0.01 0.07 0.08 -0.04 3.95 4.07 1bj4A1 SER 473 HB3 -0.01 -0.14 0.06 -0.04 3.93 3.80 1bj4A1 LEU 474 H -0.10 0.29 -0.84 -0.55 8.37 7.18 1bj4A1 LEU 474 HA -0.19 -0.03 0.45 -0.75 4.35 3.83 1bj4A1 LEU 474 HB2 -0.69 0.21 0.07 -0.04 1.64 1.19 1bj4A1 LEU 474 HB3 -0.50 -0.15 0.11 -0.04 1.64 1.05 1bj4A1 LEU 474 HG -0.03 0.32 0.16 -0.04 1.64 2.04 1bj4A1 LEU 474 HD13 0.07 -0.05 0.05 -0.04 0.93 0.97 1bj4A1 LEU 474 HD23 -0.07 -0.05 -0.00 -0.04 0.89 0.73 1bj4A1 PHE 475 H 0.02 0.61 -0.24 -0.55 8.34 8.18 1bj4A1 PHE 475 HA -0.09 0.10 0.98 -0.75 4.62 4.86 1bj4A1 PHE 475 HB2 -0.16 0.11 0.12 -0.04 3.15 3.18 1bj4A1 PHE 475 HB3 -0.11 0.20 0.14 -0.04 3.06 3.25 1bj4A1 PHE 475 HD2 -0.24 0.18 0.03 -0.04 7.28 7.22 1bj4A1 PHE 475 HE2 -0.81 -0.02 -0.11 -0.04 7.38 6.40 1bj4A1 PHE 475 HZ -0.13 -0.15 -0.04 -0.04 7.32 6.95 1bj4A1 PRO 476 HA -0.04 0.01 0.50 -0.51 4.44 4.41 1bj4A1 PRO 476 HB2 -0.03 -0.06 -0.03 -0.04 2.28 2.12 1bj4A1 PRO 476 HB3 -0.02 -0.04 0.10 -0.04 2.02 2.01 1bj4A1 PRO 476 HG2 0.02 0.11 0.16 -0.04 2.03 2.28 1bj4A1 PRO 476 HG3 0.02 -0.07 0.10 -0.04 2.03 2.05 1bj4A1 PRO 476 HD2 0.18 0.27 0.38 -0.04 3.68 4.47 1bj4A1 PRO 476 HD3 0.01 0.06 0.23 -0.04 3.65 3.90 1bj4A1 LEU 477 H -0.09 0.08 0.07 -0.55 8.37 7.88 1bj4A1 LEU 477 HA -0.36 0.27 0.87 -0.75 4.35 4.37 1bj4A1 LEU 477 HB2 -0.16 0.14 -0.02 -0.04 1.64 1.57 1bj4A1 LEU 477 HB3 -0.13 -0.13 0.16 -0.04 1.64 1.50 1bj4A1 LEU 477 HG -0.29 0.02 -0.17 -0.04 1.64 1.16 1bj4A1 LEU 477 HD13 -0.50 0.02 -0.13 -0.04 0.93 0.28 1bj4A1 LEU 477 HD23 -0.08 -0.06 0.00 -0.04 0.89 0.72 1bj4A1 PRO 478 HA -0.05 -0.08 0.35 -0.51 4.44 4.15 1bj4A1 PRO 478 HB2 0.03 0.00 -0.08 -0.04 2.28 2.19 1bj4A1 PRO 478 HB3 -0.00 -0.08 -0.01 -0.04 2.02 1.89 1bj4A1 PRO 478 HG2 -0.02 0.10 -0.06 -0.04 2.03 2.01 1bj4A1 PRO 478 HG3 -0.06 0.03 -0.02 -0.04 2.03 1.95 1bj4A1 PRO 478 HD2 -0.57 0.07 0.09 -0.04 3.68 3.23 1bj4A1 PRO 478 HD3 -0.23 0.42 -0.07 -0.04 3.65 3.73 1bj4A1 GLY 479 H -0.02 0.11 0.12 -0.55 8.43 8.09 1bj4A1 GLY 479 HA2 0.02 0.04 0.22 -0.51 4.01 3.77 1bj4A1 GLY 479 HA3 0.00 0.15 0.81 -0.51 4.01 4.47 1bj4A1 LEU 480 H -0.01 0.22 0.01 -0.55 8.37 8.04 1bj4A1 LEU 480 HA -0.01 0.05 0.19 -0.75 4.35 3.82 1bj4A1 LEU 480 HB2 -0.02 0.07 -0.24 -0.04 1.64 1.42 1bj4A1 LEU 480 HB3 -0.01 -0.01 0.08 -0.04 1.64 1.65 1bj4A1 LEU 480 HG -0.02 0.01 -0.03 -0.04 1.64 1.56 1bj4A1 LEU 480 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.88 1bj4A1 LEU 480 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76