============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. HIS 4 0.900 111.458 209.076 144.056 -99.200 -91.000 TRP 34 1.040 89.166 218.297 155.470 -99.200 -91.000 TRP6 34 1.020 87.099 218.451 154.352 -99.200 -91.000 PHE 52 1.000 102.193 208.915 150.277 -99.200 -91.000 PHE 58 1.000 96.826 216.128 151.974 -99.200 -91.000 TYR 64 0.840 95.060 216.526 139.953 -99.200 -91.000 TRP 79 1.040 103.861 211.074 143.691 -99.200 -91.000 TRP6 79 1.020 105.013 210.312 145.607 -99.200 -91.000 PHE 91 1.000 87.374 223.442 154.772 -99.200 -91.000 PHE 104 1.000 91.299 219.898 165.128 -99.200 -91.000 TYR 120 0.840 93.917 221.410 142.262 -99.200 -91.000 PHE 132 1.000 93.082 206.517 139.952 -99.200 -91.000 HIS 138 0.900 91.052 201.273 139.195 -99.200 -91.000 TYR 143 0.840 87.825 207.419 148.193 -99.200 -91.000 PHE 145 1.000 83.916 210.397 138.150 -99.200 -91.000 TYR 151 0.840 84.777 222.607 144.485 -99.200 -91.000 TYR 152 0.840 91.501 216.576 143.782 -99.200 -91.000 HIS 165 0.900 96.801 204.395 162.904 -99.200 -91.000 TYR 166 0.840 93.729 205.088 170.843 -99.200 -91.000 TYR 168 0.840 97.422 194.920 164.823 -99.200 -91.000 PHE 182 1.000 114.731 197.441 157.329 -99.200 -91.000 TRP 187 1.040 118.867 192.516 159.025 -99.200 -91.000 TRP6 187 1.020 116.556 192.025 158.978 -99.200 -91.000 PHE 193 1.000 104.750 189.446 149.483 -99.200 -91.000 HIS 200 0.900 96.527 181.841 151.607 -99.200 -91.000 HIS 203 0.900 100.801 184.851 148.495 -99.200 -91.000 HIS 221 0.900 106.462 198.540 154.473 -99.200 -91.000 HIS 234 0.900 93.254 197.213 159.578 -99.200 -91.000 HIS 235 0.900 91.663 195.288 163.301 -99.200 -91.000 TYR 241 0.840 99.943 190.021 156.493 -99.200 -91.000 TYR 248 0.840 109.200 184.322 155.802 -99.200 -91.000 PHE 254 1.000 111.211 194.718 161.811 -99.200 -91.000 TRP 272 1.040 102.343 206.031 145.684 -99.200 -91.000 TRP6 272 1.020 100.242 205.341 146.522 -99.200 -91.000 HIS 273 0.900 102.069 199.322 146.178 -99.200 -91.000 TYR 280 0.840 107.551 203.472 155.216 -99.200 -91.000 HIS 284 0.900 117.717 194.105 146.484 -99.200 -91.000 PHE 285 1.000 107.617 197.003 145.954 -99.200 -91.000 HIS 291 0.900 103.059 195.336 143.294 -99.200 -91.000 PHE 303 1.000 88.951 196.480 137.113 -99.200 -91.000 TYR 304 0.840 95.818 198.481 136.362 -99.200 -91.000 TYR 307 0.840 103.287 188.343 134.293 -99.200 -91.000 TYR 316 0.840 108.283 205.400 134.874 -99.200 -91.000 HIS 318 0.900 118.883 202.052 133.644 -99.200 -91.000 PHE 327 1.000 109.904 186.131 142.801 -99.200 -91.000 TYR 332 0.840 101.518 171.902 145.349 -99.200 -91.000 TYR 339 0.840 103.112 176.524 146.552 -99.200 -91.000 TRP 373 1.040 97.926 171.201 147.729 -99.200 -91.000 TRP6 373 1.020 97.350 173.075 146.400 -99.200 -91.000 PHE 374 1.000 95.622 178.418 149.086 -99.200 -91.000 TYR 376 0.840 103.091 177.685 156.047 -99.200 -91.000 PHE 395 1.000 69.275 183.418 158.736 -99.200 -91.000 PHE 418 1.000 64.353 180.930 160.779 -99.200 -91.000 PHE 421 1.000 65.303 174.425 161.927 -99.200 -91.000 TYR 426 0.840 69.955 186.527 170.660 -99.200 -91.000 TYR 427 0.840 67.934 181.593 164.804 -99.200 -91.000 PHE 430 1.000 66.558 195.370 164.168 -99.200 -91.000 HIS 432 0.900 62.422 198.380 159.006 -99.200 -91.000 PHE 445 1.000 71.208 192.636 166.466 -99.200 -91.000 TRP 458 1.040 65.329 198.685 153.679 -99.200 -91.000 TRP6 458 1.020 65.962 196.606 154.604 -99.200 -91.000 TYR 472 0.840 69.701 185.265 151.889 -99.200 -91.000 HIS 493 0.900 51.160 175.240 152.211 -99.200 -91.000 PHE 501 1.000 67.053 181.399 150.126 -99.200 -91.000 PHE 507 1.000 72.741 181.690 155.263 -99.200 -91.000 PHE 508 1.000 68.361 177.339 159.589 -99.200 -91.000 PHE 510 1.000 68.253 171.258 159.674 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jeeA1 PRO 2 HA 0.04 -0.18 0.20 -0.51 4.44 3.99 1jeeA1 PRO 2 HB2 0.05 0.05 -0.07 -0.04 2.28 2.27 1jeeA1 PRO 2 HB3 0.03 -0.01 0.15 -0.04 2.02 2.15 1jeeA1 PRO 2 HG2 0.03 0.01 0.20 -0.04 2.03 2.22 1jeeA1 PRO 2 HG3 0.02 -0.13 0.13 -0.04 2.03 2.02 1jeeA1 PRO 2 HD2 0.07 0.28 -0.13 -0.04 3.68 3.85 1jeeA1 PRO 2 HD3 0.06 -0.10 -0.05 -0.04 3.65 3.51 1jeeA1 ALA 3 H 0.03 0.02 0.08 -0.55 8.40 7.99 1jeeA1 ALA 3 HA 0.03 0.07 0.43 -0.75 4.34 4.12 1jeeA1 ALA 3 HB3 0.02 -0.02 0.09 -0.04 1.41 1.46 1jeeA1 PRO 4 HA 0.07 0.15 0.29 -0.51 4.44 4.45 1jeeA1 PRO 4 HB2 0.04 0.06 -0.30 -0.04 2.28 2.05 1jeeA1 PRO 4 HB3 0.02 0.11 0.08 -0.04 2.02 2.18 1jeeA1 PRO 4 HG2 0.01 -0.08 -0.59 -0.04 2.03 1.33 1jeeA1 PRO 4 HG3 -0.00 -0.11 -0.03 -0.04 2.03 1.85 1jeeA1 PRO 4 HD2 0.02 0.06 0.15 -0.04 3.68 3.87 1jeeA1 PRO 4 HD3 0.02 0.23 0.15 -0.04 3.65 4.01 1jeeA1 HIS 5 H 0.20 0.17 0.08 -0.55 8.41 8.32 1jeeA1 HIS 5 HA 0.06 0.05 0.40 -0.75 4.63 4.38 1jeeA1 HIS 5 HB2 0.13 0.06 0.19 -0.04 3.26 3.60 1jeeA1 HIS 5 HB3 0.18 0.29 0.06 -0.04 3.20 3.69 1jeeA1 HIS 5 HD2 0.37 -0.04 0.03 -0.04 6.97 7.29 1jeeA1 HIS 5 HE1 0.05 0.06 0.10 -0.04 7.75 7.92 1jeeA1 GLY 6 H -0.20 0.18 0.16 -0.55 8.43 8.01 1jeeA1 GLY 6 HA2 -0.13 -0.04 0.36 -0.51 4.01 3.68 1jeeA1 GLY 6 HA3 -0.06 0.13 0.74 -0.51 4.01 4.31 1jeeA1 GLY 7 H 0.00 0.79 -0.35 -0.55 8.43 8.32 1jeeA1 GLY 7 HA2 0.00 0.03 0.28 -0.51 4.01 3.81 1jeeA1 GLY 7 HA3 -0.01 0.07 0.59 -0.51 4.01 4.15 1jeeA1 ILE 8 H -0.01 0.21 -0.55 -0.55 8.25 7.36 1jeeA1 ILE 8 HA -0.01 0.18 0.98 -0.75 4.18 4.59 1jeeA1 ILE 8 HB -0.02 -0.01 -0.03 -0.04 1.89 1.79 1jeeA1 ILE 8 HG12 -0.01 0.04 -0.09 -0.04 1.49 1.39 1jeeA1 ILE 8 HG13 -0.01 -0.01 -0.39 -0.04 1.21 0.76 1jeeA1 ILE 8 HG23 -0.02 -0.02 -0.31 -0.04 0.93 0.54 1jeeA1 ILE 8 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.75 1jeeA1 LEU 9 H -0.01 0.16 0.11 -0.55 8.37 8.08 1jeeA1 LEU 9 HA -0.01 0.13 0.56 -0.75 4.35 4.27 1jeeA1 LEU 9 HB2 -0.03 0.13 0.15 -0.04 1.64 1.85 1jeeA1 LEU 9 HB3 -0.04 -0.06 0.21 -0.04 1.64 1.71 1jeeA1 LEU 9 HG -0.07 -0.19 -0.16 -0.04 1.64 1.18 1jeeA1 LEU 9 HD13 -0.09 0.03 0.08 -0.04 0.93 0.91 1jeeA1 LEU 9 HD23 -0.09 0.00 -0.00 -0.04 0.89 0.77 1jeeA1 GLN 10 H -0.01 0.22 0.21 -0.55 8.47 8.33 1jeeA1 GLN 10 HA -0.03 0.14 0.55 -0.75 4.36 4.27 1jeeA1 GLN 10 HB2 -0.02 -0.01 0.19 -0.04 2.15 2.26 1jeeA1 GLN 10 HB3 -0.03 -0.04 0.19 -0.04 2.02 2.10 1jeeA1 GLN 10 HG2 -0.01 0.12 0.05 -0.04 2.40 2.51 1jeeA1 GLN 10 HG3 -0.03 0.24 -0.08 -0.04 2.39 2.47 1jeeA1 GLN 10 HE21 -0.03 -0.08 -0.07 -0.04 6.97 6.76 1jeeA1 GLN 10 HE22 -0.03 0.04 -0.02 -0.04 7.69 7.64 1jeeA1 ASP 11 H -0.04 0.41 -0.43 -0.55 8.40 7.78 1jeeA1 ASP 11 HA -0.06 0.09 0.21 -0.75 4.63 4.11 1jeeA1 ASP 11 HB2 -0.07 0.10 0.03 -0.04 2.71 2.72 1jeeA1 ASP 11 HB3 -0.05 0.02 0.19 -0.04 2.70 2.82 1jeeA1 LEU 12 H -0.05 0.66 0.37 -0.55 8.37 8.80 1jeeA1 LEU 12 HA -0.03 0.01 0.41 -0.75 4.35 3.99 1jeeA1 LEU 12 HB2 -0.04 -0.02 0.11 -0.04 1.64 1.65 1jeeA1 LEU 12 HB3 -0.03 -0.12 0.12 -0.04 1.64 1.57 1jeeA1 LEU 12 HG -0.04 0.42 0.17 -0.04 1.64 2.15 1jeeA1 LEU 12 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.75 1jeeA1 LEU 12 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.75 1jeeA1 ILE 13 H -0.04 0.28 -0.18 -0.55 8.25 7.76 1jeeA1 ILE 13 HA -0.03 0.11 0.32 -0.75 4.18 3.82 1jeeA1 ILE 13 HB -0.04 -0.04 0.04 -0.04 1.89 1.80 1jeeA1 ILE 13 HG12 -0.04 0.03 -0.12 -0.04 1.49 1.31 1jeeA1 ILE 13 HG13 -0.04 0.01 -0.06 -0.04 1.21 1.08 1jeeA1 ILE 13 HG23 -0.03 0.02 -0.15 -0.04 0.93 0.73 1jeeA1 ILE 13 HD13 -0.03 0.01 -0.22 -0.04 0.88 0.59 1jeeA1 ALA 14 H -0.04 0.11 -0.22 -0.55 8.40 7.70 1jeeA1 ALA 14 HA -0.03 0.05 0.41 -0.75 4.34 4.01 1jeeA1 ALA 14 HB3 -0.03 0.05 0.10 -0.04 1.41 1.48 1jeeA1 ARG 15 H -0.03 0.47 -0.04 -0.55 8.46 8.31 1jeeA1 ARG 15 HA -0.02 0.04 0.38 -0.75 4.34 3.98 1jeeA1 ARG 15 HB2 -0.03 0.06 0.04 -0.04 1.90 1.93 1jeeA1 ARG 15 HB3 -0.02 -0.02 0.14 -0.04 1.80 1.85 1jeeA1 ARG 15 HG2 -0.02 -0.01 -0.23 -0.04 1.67 1.37 1jeeA1 ARG 15 HG3 -0.02 -0.02 0.01 -0.04 1.67 1.61 1jeeA1 ARG 15 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.11 1jeeA1 ARG 15 HD3 -0.02 0.02 -0.04 -0.04 3.22 3.13 1jeeA1 ASP 16 H -0.02 0.65 -0.16 -0.55 8.40 8.32 1jeeA1 ASP 16 HA -0.01 0.09 0.65 -0.75 4.63 4.60 1jeeA1 ASP 16 HB2 -0.02 0.21 0.14 -0.04 2.71 3.00 1jeeA1 ASP 16 HB3 -0.01 -0.06 0.14 -0.04 2.70 2.72 1jeeA1 ALA 17 H -0.02 0.38 -0.52 -0.55 8.40 7.69 1jeeA1 ALA 17 HA -0.02 0.07 0.38 -0.75 4.34 4.02 1jeeA1 ALA 17 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 1jeeA1 LEU 18 H -0.01 0.22 -0.12 -0.55 8.37 7.91 1jeeA1 LEU 18 HA -0.01 0.08 0.58 -0.75 4.35 4.25 1jeeA1 LEU 18 HB2 -0.01 0.06 0.10 -0.04 1.64 1.74 1jeeA1 LEU 18 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.68 1jeeA1 LEU 18 HG -0.01 -0.02 0.07 -0.04 1.64 1.65 1jeeA1 LEU 18 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.84 1jeeA1 LEU 18 HD23 -0.01 0.01 0.03 -0.04 0.89 0.89 1jeeA1 LYS 19 H -0.01 0.66 -0.38 -0.55 8.42 8.13 1jeeA1 LYS 19 HA -0.00 0.07 0.74 -0.75 4.32 4.37 1jeeA1 LYS 19 HB2 -0.01 0.26 0.11 -0.04 1.87 2.19 1jeeA1 LYS 19 HB3 -0.00 -0.10 0.14 -0.04 1.79 1.78 1jeeA1 LYS 19 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.38 1jeeA1 LYS 19 HG3 -0.01 -0.03 -0.08 -0.04 1.46 1.31 1jeeA1 LYS 19 HD2 -0.01 0.03 0.03 -0.04 1.69 1.70 1jeeA1 LYS 19 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.62 1jeeA1 LYS 19 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 1jeeA1 LYS 19 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.96 1jeeA1 LYS 20 H -0.01 0.45 -0.17 -0.55 8.42 8.13 1jeeA1 LYS 20 HA -0.02 0.13 0.42 -0.75 4.32 4.10 1jeeA1 LYS 20 HB2 -0.02 0.17 0.26 -0.04 1.87 2.24 1jeeA1 LYS 20 HB3 -0.01 -0.10 0.23 -0.04 1.79 1.86 1jeeA1 LYS 20 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1jeeA1 LYS 20 HG3 -0.02 -0.08 -0.23 -0.04 1.46 1.09 1jeeA1 LYS 20 HD2 -0.03 -0.02 0.16 -0.04 1.69 1.76 1jeeA1 LYS 20 HD3 -0.03 -0.00 0.10 -0.04 1.68 1.71 1jeeA1 LYS 20 HE2 -0.03 -0.11 -0.00 -0.04 2.99 2.80 1jeeA1 LYS 20 HE3 -0.04 0.27 0.11 -0.04 2.99 3.29 1jeeA1 ASN 21 H -0.01 0.18 -0.09 -0.55 8.53 8.06 1jeeA1 ASN 21 HA -0.01 0.10 0.42 -0.75 4.76 4.53 1jeeA1 ASN 21 HB2 -0.00 0.02 0.06 -0.04 2.88 2.91 1jeeA1 ASN 21 HB3 -0.00 0.01 -0.02 -0.04 2.79 2.73 1jeeA1 ASN 21 HD21 -0.01 0.01 0.02 -0.04 7.03 7.02 1jeeA1 ASN 21 HD22 -0.00 0.01 0.02 -0.04 7.74 7.72 1jeeA1 GLU 22 H -0.00 0.14 -0.36 -0.55 8.60 7.83 1jeeA1 GLU 22 HA 0.01 0.05 0.47 -0.75 4.29 4.06 1jeeA1 GLU 22 HB2 0.00 0.10 0.14 -0.04 2.09 2.29 1jeeA1 GLU 22 HB3 0.01 -0.01 0.03 -0.04 1.99 1.97 1jeeA1 GLU 22 HG2 0.00 0.02 0.04 -0.04 2.34 2.36 1jeeA1 GLU 22 HG3 0.00 -0.02 0.01 -0.04 2.34 2.28 1jeeA1 LEU 23 H -0.00 0.87 0.03 -0.55 8.37 8.73 1jeeA1 LEU 23 HA 0.01 -0.03 0.36 -0.75 4.35 3.94 1jeeA1 LEU 23 HB2 -0.01 0.17 0.06 -0.04 1.64 1.82 1jeeA1 LEU 23 HB3 -0.00 -0.07 -0.10 -0.04 1.64 1.43 1jeeA1 LEU 23 HG -0.00 0.16 0.05 -0.04 1.64 1.81 1jeeA1 LEU 23 HD13 -0.00 0.03 -0.21 -0.04 0.93 0.70 1jeeA1 LEU 23 HD23 0.01 -0.04 -0.04 -0.04 0.89 0.78 1jeeA1 LEU 24 H -0.01 0.48 -0.34 -0.55 8.37 7.96 1jeeA1 LEU 24 HA -0.03 0.03 0.39 -0.75 4.35 3.99 1jeeA1 LEU 24 HB2 -0.01 0.24 0.18 -0.04 1.64 2.00 1jeeA1 LEU 24 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.54 1jeeA1 LEU 24 HG -0.05 0.03 0.00 -0.04 1.64 1.58 1jeeA1 LEU 24 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.81 1jeeA1 LEU 24 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 1jeeA1 SER 25 H 0.01 0.43 -0.18 -0.55 8.46 8.17 1jeeA1 SER 25 HA 0.02 0.03 0.45 -0.75 4.49 4.25 1jeeA1 SER 25 HB2 0.01 0.05 0.14 -0.04 3.95 4.11 1jeeA1 SER 25 HB3 0.01 0.09 0.19 -0.04 3.93 4.18 1jeeA1 GLU 26 H 0.02 0.57 -0.06 -0.55 8.60 8.59 1jeeA1 GLU 26 HA 0.04 -0.04 0.40 -0.75 4.29 3.94 1jeeA1 GLU 26 HB2 0.03 -0.02 0.08 -0.04 2.09 2.14 1jeeA1 GLU 26 HB3 0.04 0.11 0.07 -0.04 1.99 2.17 1jeeA1 GLU 26 HG2 0.06 0.03 -0.20 -0.04 2.34 2.19 1jeeA1 GLU 26 HG3 0.04 -0.06 0.03 -0.04 2.34 2.30 1jeeA1 ALA 27 H 0.04 0.51 -0.35 -0.55 8.40 8.05 1jeeA1 ALA 27 HA 0.15 -0.04 0.32 -0.75 4.34 4.02 1jeeA1 ALA 27 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1jeeA1 GLN 28 H 0.08 0.40 -0.33 -0.55 8.47 8.08 1jeeA1 GLN 28 HA 0.21 0.16 0.75 -0.75 4.36 4.72 1jeeA1 GLN 28 HB2 0.07 0.07 0.09 -0.04 2.15 2.34 1jeeA1 GLN 28 HB3 0.09 -0.10 0.12 -0.04 2.02 2.09 1jeeA1 GLN 28 HG2 0.22 -0.01 -0.06 -0.04 2.40 2.50 1jeeA1 GLN 28 HG3 0.12 -0.04 -0.23 -0.04 2.39 2.20 1jeeA1 GLN 28 HE21 0.03 -0.05 0.01 -0.04 6.97 6.91 1jeeA1 GLN 28 HE22 0.10 0.05 -0.00 -0.04 7.69 7.80 1jeeA1 SER 29 H 0.08 0.33 -0.34 -0.55 8.46 7.98 1jeeA1 SER 29 HA 0.04 -0.02 0.50 -0.75 4.49 4.26 1jeeA1 SER 29 HB2 0.03 -0.13 0.09 -0.04 3.95 3.90 1jeeA1 SER 29 HB3 0.04 0.13 0.14 -0.04 3.93 4.19 1jeeA1 SER 30 H 0.02 0.09 0.18 -0.55 8.46 8.21 1jeeA1 SER 30 HA 0.01 0.18 0.28 -0.75 4.49 4.21 1jeeA1 SER 30 HB2 0.01 0.00 0.14 -0.04 3.95 4.06 1jeeA1 SER 30 HB3 0.01 0.01 0.15 -0.04 3.93 4.07 1jeeA1 ASP 31 H 0.02 -0.04 -0.51 -0.55 8.40 7.33 1jeeA1 ASP 31 HA 0.01 0.19 0.82 -0.75 4.63 4.90 1jeeA1 ASP 31 HB2 0.02 -0.07 0.04 -0.04 2.71 2.66 1jeeA1 ASP 31 HB3 0.02 0.02 -0.07 -0.04 2.70 2.62 1jeeA1 ILE 32 H 0.04 0.18 -0.06 -0.55 8.25 7.87 1jeeA1 ILE 32 HA 0.05 -0.01 0.45 -0.75 4.18 3.91 1jeeA1 ILE 32 HB 0.06 -0.06 0.11 -0.04 1.89 1.96 1jeeA1 ILE 32 HG12 0.12 0.05 -0.02 -0.04 1.49 1.60 1jeeA1 ILE 32 HG13 0.08 0.07 0.22 -0.04 1.21 1.54 1jeeA1 ILE 32 HG23 0.10 0.10 -0.06 -0.04 0.93 1.02 1jeeA1 ILE 32 HD13 0.10 -0.04 -0.28 -0.04 0.88 0.61 1jeeA1 LEU 33 H 0.07 0.16 0.27 -0.55 8.37 8.32 1jeeA1 LEU 33 HA 0.09 0.12 0.64 -0.75 4.35 4.46 1jeeA1 LEU 33 HB2 0.02 0.06 0.14 -0.04 1.64 1.82 1jeeA1 LEU 33 HB3 0.11 -0.07 0.10 -0.04 1.64 1.75 1jeeA1 LEU 33 HG 0.40 -0.03 -0.16 -0.04 1.64 1.82 1jeeA1 LEU 33 HD13 0.08 -0.00 0.07 -0.04 0.93 1.03 1jeeA1 LEU 33 HD23 -0.41 0.01 -0.10 -0.04 0.89 0.35 1jeeA1 VAL 34 H 0.17 0.17 0.19 -0.55 8.24 8.22 1jeeA1 VAL 34 HA 0.19 0.30 1.33 -0.75 4.13 5.20 1jeeA1 VAL 34 HB -0.13 -0.05 0.05 -0.04 2.12 1.95 1jeeA1 VAL 34 HG13 -0.37 -0.01 -0.23 -0.04 0.97 0.32 1jeeA1 VAL 34 HG23 -0.13 0.06 -0.21 -0.04 0.95 0.63 1jeeA1 TRP 35 H 0.25 0.67 0.31 -0.55 7.97 8.65 1jeeA1 TRP 35 HA -0.41 0.13 0.90 -0.75 4.62 4.49 1jeeA1 TRP 35 HB2 -0.71 0.02 -0.12 -0.04 3.23 2.38 1jeeA1 TRP 35 HB3 -0.11 0.01 0.03 -0.04 3.23 3.12 1jeeA1 TRP 35 HD1 -0.10 -0.06 -0.26 -0.04 7.22 6.77 1jeeA1 TRP 35 HE1 -0.13 -0.14 -0.11 -0.04 10.20 9.78 1jeeA1 TRP 35 HE3 -1.66 0.07 0.02 -0.04 7.59 5.98 1jeeA1 TRP 35 HZ2 -0.10 0.05 0.10 -0.04 7.44 7.45 1jeeA1 TRP 35 HZ3 -0.24 -0.11 0.07 -0.04 7.13 6.82 1jeeA1 TRP 35 HH2 -0.08 -0.08 0.12 -0.04 7.19 7.10 1jeeA1 ASN 36 H -0.93 0.18 0.09 -0.55 8.53 7.33 1jeeA1 ASN 36 HA -0.17 0.13 0.87 -0.75 4.76 4.83 1jeeA1 ASN 36 HB2 -0.29 0.03 0.03 -0.04 2.88 2.61 1jeeA1 ASN 36 HB3 -0.47 0.02 0.14 -0.04 2.79 2.43 1jeeA1 ASN 36 HD21 -0.10 -0.10 -0.00 -0.04 7.03 6.78 1jeeA1 ASN 36 HD22 -0.22 0.03 -0.07 -0.04 7.74 7.44 1jeeA1 LEU 37 H -0.05 0.61 0.30 -0.55 8.37 8.68 1jeeA1 LEU 37 HA 0.13 -0.05 0.36 -0.75 4.35 4.03 1jeeA1 LEU 37 HB2 0.05 -0.02 0.09 -0.04 1.64 1.72 1jeeA1 LEU 37 HB3 0.13 -0.05 -0.07 -0.04 1.64 1.61 1jeeA1 LEU 37 HG 0.14 0.14 0.06 -0.04 1.64 1.94 1jeeA1 LEU 37 HD13 0.12 -0.01 -0.16 -0.04 0.93 0.84 1jeeA1 LEU 37 HD23 0.31 -0.02 -0.08 -0.04 0.89 1.06 1jeeA1 THR 38 H 0.17 0.04 0.21 -0.55 8.28 8.16 1jeeA1 THR 38 HA -0.00 0.22 0.62 -0.75 4.39 4.47 1jeeA1 THR 38 HB 0.12 0.08 0.17 -0.04 4.32 4.64 1jeeA1 THR 38 HG23 0.17 0.04 0.11 -0.04 1.22 1.50 1jeeA1 PRO 39 HA 0.07 0.11 0.41 -0.51 4.44 4.53 1jeeA1 PRO 39 HB2 0.11 -0.02 0.13 -0.04 2.28 2.46 1jeeA1 PRO 39 HB3 0.08 0.11 0.09 -0.04 2.02 2.26 1jeeA1 PRO 39 HG2 0.06 0.09 0.11 -0.04 2.03 2.25 1jeeA1 PRO 39 HG3 0.05 0.08 0.12 -0.04 2.03 2.23 1jeeA1 PRO 39 HD2 0.09 0.10 0.23 -0.04 3.68 4.06 1jeeA1 PRO 39 HD3 0.03 0.19 0.26 -0.04 3.65 4.10 1jeeA1 ARG 40 H 0.15 0.16 -0.09 -0.55 8.46 8.13 1jeeA1 ARG 40 HA 0.08 0.12 0.33 -0.75 4.34 4.12 1jeeA1 ARG 40 HB2 -0.02 0.04 0.07 -0.04 1.90 1.95 1jeeA1 ARG 40 HB3 0.08 -0.01 -0.00 -0.04 1.80 1.82 1jeeA1 ARG 40 HG2 0.05 -0.04 -0.07 -0.04 1.67 1.58 1jeeA1 ARG 40 HG3 -0.01 0.01 0.04 -0.04 1.67 1.66 1jeeA1 ARG 40 HD2 -0.18 0.11 -0.07 -0.04 3.22 3.03 1jeeA1 ARG 40 HD3 -0.70 0.01 -0.04 -0.04 3.22 2.44 1jeeA1 GLN 41 H 0.15 0.07 -0.38 -0.55 8.47 7.77 1jeeA1 GLN 41 HA 0.22 0.05 0.45 -0.75 4.36 4.33 1jeeA1 GLN 41 HB2 0.17 0.08 0.16 -0.04 2.15 2.51 1jeeA1 GLN 41 HB3 0.16 0.01 0.04 -0.04 2.02 2.18 1jeeA1 GLN 41 HG2 0.01 0.07 0.10 -0.04 2.40 2.55 1jeeA1 GLN 41 HG3 0.15 -0.05 0.07 -0.04 2.39 2.51 1jeeA1 GLN 41 HE21 0.30 0.30 0.13 -0.04 6.97 7.66 1jeeA1 GLN 41 HE22 0.08 -0.10 0.16 -0.04 7.69 7.79 1jeeA1 LEU 42 H 0.12 0.54 -0.18 -0.55 8.37 8.31 1jeeA1 LEU 42 HA 0.10 -0.02 0.36 -0.75 4.35 4.04 1jeeA1 LEU 42 HB2 0.07 0.18 0.15 -0.04 1.64 2.00 1jeeA1 LEU 42 HB3 0.05 0.02 -0.05 -0.04 1.64 1.62 1jeeA1 LEU 42 HG 0.05 0.02 -0.14 -0.04 1.64 1.53 1jeeA1 LEU 42 HD13 0.01 -0.02 -0.03 -0.04 0.93 0.85 1jeeA1 LEU 42 HD23 0.01 -0.03 -0.00 -0.04 0.89 0.83 1jeeA1 CYS 43 H 0.11 0.37 -0.28 -0.55 8.50 8.15 1jeeA1 CYS 43 HA 0.07 0.12 0.42 -0.75 4.58 4.43 1jeeA1 CYS 43 HB2 0.12 0.15 0.16 -0.04 2.97 3.36 1jeeA1 CYS 43 HB3 0.09 -0.08 -0.08 -0.04 2.97 2.86 1jeeA1 ASP 44 H 0.20 0.49 -0.04 -0.55 8.40 8.50 1jeeA1 ASP 44 HA 0.28 0.02 0.41 -0.75 4.63 4.58 1jeeA1 ASP 44 HB2 0.40 0.03 0.18 -0.04 2.71 3.28 1jeeA1 ASP 44 HB3 0.48 -0.05 -0.06 -0.04 2.70 3.03 1jeeA1 ILE 45 H 0.25 0.92 -0.01 -0.55 8.25 8.86 1jeeA1 ILE 45 HA 0.01 -0.06 0.28 -0.75 4.18 3.66 1jeeA1 ILE 45 HB 0.33 0.01 0.04 -0.04 1.89 2.23 1jeeA1 ILE 45 HG12 0.13 0.00 -0.10 -0.04 1.49 1.47 1jeeA1 ILE 45 HG13 0.05 -0.02 -0.11 -0.04 1.21 1.09 1jeeA1 ILE 45 HG23 0.09 0.03 0.01 -0.04 0.93 1.02 1jeeA1 ILE 45 HD13 0.16 -0.02 -0.09 -0.04 0.88 0.89 1jeeA1 GLU 46 H 0.03 0.49 -0.46 -0.55 8.60 8.11 1jeeA1 GLU 46 HA -0.02 -0.02 0.50 -0.75 4.29 4.00 1jeeA1 GLU 46 HB2 0.03 0.03 0.16 -0.04 2.09 2.27 1jeeA1 GLU 46 HB3 0.01 0.22 0.17 -0.04 1.99 2.34 1jeeA1 GLU 46 HG2 -0.01 -0.00 -0.16 -0.04 2.34 2.13 1jeeA1 GLU 46 HG3 -0.00 -0.13 0.11 -0.04 2.34 2.28 1jeeA1 LEU 47 H -0.18 0.49 -0.11 -0.55 8.37 8.02 1jeeA1 LEU 47 HA -0.25 0.03 0.50 -0.75 4.35 3.88 1jeeA1 LEU 47 HB2 -0.89 0.14 0.12 -0.04 1.64 0.97 1jeeA1 LEU 47 HB3 -1.90 -0.06 -0.11 -0.04 1.64 -0.47 1jeeA1 LEU 47 HG -0.41 -0.07 -0.11 -0.04 1.64 1.00 1jeeA1 LEU 47 HD13 -0.14 -0.01 -0.09 -0.04 0.93 0.65 1jeeA1 LEU 47 HD23 -0.12 0.05 -0.22 -0.04 0.89 0.56 1jeeA1 ILE 48 H -0.14 0.41 -0.32 -0.55 8.25 7.65 1jeeA1 ILE 48 HA 0.04 0.07 0.55 -0.75 4.18 4.09 1jeeA1 ILE 48 HB -0.13 0.04 -0.01 -0.04 1.89 1.76 1jeeA1 ILE 48 HG12 0.31 -0.01 -0.13 -0.04 1.49 1.62 1jeeA1 ILE 48 HG13 0.10 0.29 -0.14 -0.04 1.21 1.42 1jeeA1 ILE 48 HG23 -0.12 -0.01 -0.34 -0.04 0.93 0.43 1jeeA1 ILE 48 HD13 -0.52 -0.03 -0.28 -0.04 0.88 0.01 1jeeA1 LEU 49 H -0.07 0.61 -0.01 -0.55 8.37 8.36 1jeeA1 LEU 49 HA -0.05 0.05 0.39 -0.75 4.35 3.99 1jeeA1 LEU 49 HB2 -0.04 0.10 0.07 -0.04 1.64 1.73 1jeeA1 LEU 49 HB3 -0.04 -0.13 -0.02 -0.04 1.64 1.42 1jeeA1 LEU 49 HG -0.03 0.34 0.09 -0.04 1.64 2.00 1jeeA1 LEU 49 HD13 -0.01 -0.04 -0.15 -0.04 0.93 0.69 1jeeA1 LEU 49 HD23 -0.03 -0.04 -0.16 -0.04 0.89 0.62 1jeeA1 ASN 50 H -0.09 0.38 -0.32 -0.55 8.53 7.95 1jeeA1 ASN 50 HA -0.07 0.05 0.85 -0.75 4.76 4.82 1jeeA1 ASN 50 HB2 -0.10 -0.10 0.23 -0.04 2.88 2.87 1jeeA1 ASN 50 HB3 -0.06 0.04 0.11 -0.04 2.79 2.84 1jeeA1 ASN 50 HD21 0.03 -0.01 -0.05 -0.04 7.03 6.96 1jeeA1 ASN 50 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.69 1jeeA1 GLY 51 H -0.08 0.41 -0.47 -0.55 8.43 7.74 1jeeA1 GLY 51 HA2 -0.04 0.06 0.14 -0.51 4.01 3.66 1jeeA1 GLY 51 HA3 -0.10 0.10 0.52 -0.51 4.01 4.02 1jeeA1 GLY 52 H -0.18 0.04 -0.28 -0.55 8.43 7.46 1jeeA1 GLY 52 HA2 -0.25 0.11 0.40 -0.51 4.01 3.76 1jeeA1 GLY 52 HA3 -0.11 -0.03 0.32 -0.51 4.01 3.68 1jeeA1 PHE 53 H 0.13 0.37 -0.19 -0.55 8.34 8.09 1jeeA1 PHE 53 HA 0.52 0.22 0.80 -0.75 4.62 5.40 1jeeA1 PHE 53 HB2 0.11 0.02 -0.09 -0.04 3.15 3.15 1jeeA1 PHE 53 HB3 0.19 -0.10 0.13 -0.04 3.06 3.24 1jeeA1 PHE 53 HD2 0.28 0.11 -0.20 -0.04 7.28 7.43 1jeeA1 PHE 53 HE2 0.13 -0.04 -0.08 -0.04 7.38 7.35 1jeeA1 PHE 53 HZ 0.61 -0.06 -0.08 -0.04 7.32 7.75 1jeeA1 SER 54 H 0.18 0.45 -0.35 -0.55 8.46 8.20 1jeeA1 SER 54 HA 0.04 0.01 0.40 -0.75 4.49 4.18 1jeeA1 SER 54 HB2 0.13 -0.03 0.11 -0.04 3.95 4.11 1jeeA1 SER 54 HB3 0.06 0.23 0.09 -0.04 3.93 4.26 1jeeA1 PRO 55 HA -0.01 0.08 0.41 -0.51 4.44 4.40 1jeeA1 PRO 55 HB2 -0.08 -0.08 0.09 -0.04 2.28 2.18 1jeeA1 PRO 55 HB3 -0.04 0.08 0.16 -0.04 2.02 2.18 1jeeA1 PRO 55 HG2 -0.16 -0.08 -0.04 -0.04 2.03 1.70 1jeeA1 PRO 55 HG3 -0.07 -0.06 0.01 -0.04 2.03 1.88 1jeeA1 PRO 55 HD2 0.16 0.06 0.19 -0.04 3.68 4.05 1jeeA1 PRO 55 HD3 0.14 0.10 -0.11 -0.04 3.65 3.73 1jeeA1 LEU 56 H -0.28 0.62 0.21 -0.55 8.37 8.37 1jeeA1 LEU 56 HA -0.22 -0.09 0.37 -0.75 4.35 3.65 1jeeA1 LEU 56 HB2 -0.13 0.22 0.13 -0.04 1.64 1.83 1jeeA1 LEU 56 HB3 -0.14 -0.09 0.08 -0.04 1.64 1.44 1jeeA1 LEU 56 HG -0.43 -0.12 0.08 -0.04 1.64 1.13 1jeeA1 LEU 56 HD13 -1.48 0.02 0.00 -0.04 0.93 -0.56 1jeeA1 LEU 56 HD23 -0.31 0.01 0.07 -0.04 0.89 0.61 1jeeA1 THR 57 H -0.11 0.01 0.19 -0.55 8.28 7.82 1jeeA1 THR 57 HA -0.06 0.25 0.64 -0.75 4.39 4.46 1jeeA1 THR 57 HB -0.04 -0.01 0.26 -0.04 4.32 4.48 1jeeA1 THR 57 HG23 -0.05 0.08 -0.10 -0.04 1.22 1.11 1jeeA1 GLY 58 H -0.14 0.26 0.19 -0.55 8.43 8.19 1jeeA1 GLY 58 HA2 -0.20 0.04 0.34 -0.51 4.01 3.68 1jeeA1 GLY 58 HA3 -0.06 0.21 0.60 -0.51 4.01 4.25 1jeeA1 PHE 59 H 0.11 0.35 0.20 -0.55 8.34 8.45 1jeeA1 PHE 59 HA 0.02 0.19 0.77 -0.75 4.62 4.84 1jeeA1 PHE 59 HB2 -0.01 0.15 0.16 -0.04 3.15 3.41 1jeeA1 PHE 59 HB3 -0.04 -0.15 0.02 -0.04 3.06 2.85 1jeeA1 PHE 59 HD2 0.02 0.03 -0.30 -0.04 7.28 6.98 1jeeA1 PHE 59 HE2 0.09 0.01 -0.16 -0.04 7.38 7.28 1jeeA1 PHE 59 HZ 0.10 0.02 -0.09 -0.04 7.32 7.30 1jeeA1 LEU 60 H 0.11 0.58 0.30 -0.55 8.37 8.81 1jeeA1 LEU 60 HA 0.04 -0.05 0.35 -0.75 4.35 3.93 1jeeA1 LEU 60 HB2 0.17 -0.01 -0.01 -0.04 1.64 1.75 1jeeA1 LEU 60 HB3 0.13 -0.08 -0.07 -0.04 1.64 1.58 1jeeA1 LEU 60 HG 0.00 0.20 0.18 -0.04 1.64 1.98 1jeeA1 LEU 60 HD13 0.05 0.00 -0.16 -0.04 0.93 0.78 1jeeA1 LEU 60 HD23 -0.17 -0.01 -0.02 -0.04 0.89 0.65 1jeeA1 ASN 61 H 0.05 0.07 0.18 -0.55 8.53 8.29 1jeeA1 ASN 61 HA 0.20 0.13 0.59 -0.75 4.76 4.93 1jeeA1 ASN 61 HB2 0.00 0.00 0.11 -0.04 2.88 2.95 1jeeA1 ASN 61 HB3 0.05 0.11 0.07 -0.04 2.79 2.98 1jeeA1 ASN 61 HD21 -0.02 0.04 -0.00 -0.04 7.03 7.01 1jeeA1 ASN 61 HD22 -0.00 0.13 -0.00 -0.04 7.74 7.83 1jeeA1 GLU 62 H -0.36 0.20 0.08 -0.55 8.60 7.97 1jeeA1 GLU 62 HA -0.76 0.11 0.26 -0.75 4.29 3.15 1jeeA1 GLU 62 HB2 -1.39 0.03 0.05 -0.04 2.09 0.74 1jeeA1 GLU 62 HB3 -0.37 0.02 0.06 -0.04 1.99 1.66 1jeeA1 GLU 62 HG2 -0.18 0.03 -0.19 -0.04 2.34 1.95 1jeeA1 GLU 62 HG3 -0.34 -0.02 -0.02 -0.04 2.34 1.93 1jeeA1 ASN 63 H -0.11 0.08 -0.20 -0.55 8.53 7.75 1jeeA1 ASN 63 HA -0.06 0.15 0.35 -0.75 4.76 4.45 1jeeA1 ASN 63 HB2 -0.05 0.04 0.06 -0.04 2.88 2.89 1jeeA1 ASN 63 HB3 -0.04 -0.07 0.03 -0.04 2.79 2.67 1jeeA1 ASN 63 HD21 -0.03 0.08 -0.06 -0.04 7.03 6.99 1jeeA1 ASN 63 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.59 1jeeA1 ASP 64 H -0.02 0.05 -0.19 -0.55 8.40 7.70 1jeeA1 ASP 64 HA -0.03 0.01 0.58 -0.75 4.63 4.43 1jeeA1 ASP 64 HB2 -0.01 -0.09 0.12 -0.04 2.71 2.70 1jeeA1 ASP 64 HB3 -0.04 0.11 -0.02 -0.04 2.70 2.71 1jeeA1 TYR 65 H 0.13 0.58 -0.24 -0.55 8.29 8.22 1jeeA1 TYR 65 HA 0.04 0.03 0.25 -0.75 4.56 4.12 1jeeA1 TYR 65 HB2 0.21 0.03 -0.18 -0.04 3.06 3.07 1jeeA1 TYR 65 HB3 0.03 0.01 -0.01 -0.04 2.98 2.96 1jeeA1 TYR 65 HD2 0.13 -0.01 -0.14 -0.04 7.15 7.09 1jeeA1 TYR 65 HE2 0.17 -0.01 -0.12 -0.04 6.85 6.85 1jeeA1 SER 66 H -0.01 0.64 -0.16 -0.55 8.46 8.38 1jeeA1 SER 66 HA -0.41 0.02 0.47 -0.75 4.49 3.81 1jeeA1 SER 66 HB2 -0.08 -0.02 0.01 -0.04 3.95 3.83 1jeeA1 SER 66 HB3 -0.02 -0.05 0.06 -0.04 3.93 3.88 1jeeA1 SER 67 H -0.07 0.26 -0.36 -0.55 8.46 7.75 1jeeA1 SER 67 HA -0.05 0.02 0.40 -0.75 4.49 4.10 1jeeA1 SER 67 HB2 -0.04 0.08 0.15 -0.04 3.95 4.10 1jeeA1 SER 67 HB3 -0.03 0.06 0.07 -0.04 3.93 3.99 1jeeA1 VAL 68 H -0.08 0.38 -0.26 -0.55 8.24 7.73 1jeeA1 VAL 68 HA -0.01 0.01 0.36 -0.75 4.13 3.74 1jeeA1 VAL 68 HB -0.05 0.05 0.01 -0.04 2.12 2.09 1jeeA1 VAL 68 HG13 0.02 0.02 -0.52 -0.04 0.97 0.45 1jeeA1 VAL 68 HG23 0.11 0.03 -0.26 -0.04 0.95 0.78 1jeeA1 VAL 69 H -0.27 0.28 -0.24 -0.55 8.24 7.46 1jeeA1 VAL 69 HA -0.21 0.07 0.38 -0.75 4.13 3.61 1jeeA1 VAL 69 HB -0.30 0.03 0.14 -0.04 2.12 1.94 1jeeA1 VAL 69 HG13 -0.16 -0.03 -0.20 -0.04 0.97 0.54 1jeeA1 VAL 69 HG23 -0.65 0.07 -0.00 -0.04 0.95 0.32 1jeeA1 THR 70 H -0.12 0.55 -0.08 -0.55 8.28 8.08 1jeeA1 THR 70 HA -0.06 0.17 0.78 -0.75 4.39 4.53 1jeeA1 THR 70 HB -0.03 -0.04 0.08 -0.04 4.32 4.29 1jeeA1 THR 70 HG23 -0.06 -0.03 -0.02 -0.04 1.22 1.07 1jeeA1 ASP 71 H -0.05 0.48 -0.09 -0.55 8.40 8.19 1jeeA1 ASP 71 HA 0.00 0.21 1.06 -0.75 4.63 5.15 1jeeA1 ASP 71 HB2 -0.02 0.27 0.12 -0.04 2.71 3.05 1jeeA1 ASP 71 HB3 0.01 -0.05 0.00 -0.04 2.70 2.62 1jeeA1 SER 72 H -0.03 0.31 -0.06 -0.55 8.46 8.14 1jeeA1 SER 72 HA -0.04 0.14 0.37 -0.75 4.49 4.21 1jeeA1 SER 72 HB2 0.06 0.18 -0.29 -0.04 3.95 3.86 1jeeA1 SER 72 HB3 -0.05 -0.12 0.15 -0.04 3.93 3.86 1jeeA1 ARG 73 H 0.00 0.21 -0.42 -0.55 8.46 7.70 1jeeA1 ARG 73 HA 0.07 0.02 0.66 -0.75 4.34 4.34 1jeeA1 ARG 73 HB2 0.01 -0.08 -0.25 -0.04 1.90 1.54 1jeeA1 ARG 73 HB3 0.02 -0.07 -0.31 -0.04 1.80 1.40 1jeeA1 ARG 73 HG2 -0.01 -0.01 -0.17 -0.04 1.67 1.44 1jeeA1 ARG 73 HG3 0.01 0.32 -0.52 -0.04 1.67 1.44 1jeeA1 ARG 73 HD2 0.02 -0.10 -0.09 -0.04 3.22 3.01 1jeeA1 ARG 73 HD3 0.02 0.20 -0.06 -0.04 3.22 3.34 1jeeA1 LEU 74 H 0.06 0.65 0.06 -0.55 8.37 8.60 1jeeA1 LEU 74 HA -0.03 0.07 0.43 -0.75 4.35 4.07 1jeeA1 LEU 74 HB2 -0.03 -0.00 0.03 -0.04 1.64 1.60 1jeeA1 LEU 74 HB3 -0.07 -0.17 0.05 -0.04 1.64 1.41 1jeeA1 LEU 74 HG -0.09 0.16 -0.10 -0.04 1.64 1.57 1jeeA1 LEU 74 HD13 -0.22 0.00 -0.06 -0.04 0.93 0.61 1jeeA1 LEU 74 HD23 -0.28 -0.01 -0.06 -0.04 0.89 0.50 1jeeA1 ALA 75 H -0.04 0.03 0.13 -0.55 8.40 7.98 1jeeA1 ALA 75 HA -0.02 0.15 0.30 -0.75 4.34 4.02 1jeeA1 ALA 75 HB3 -0.03 -0.00 -0.04 -0.04 1.41 1.30 1jeeA1 ASP 76 H -0.03 -0.01 -0.34 -0.55 8.40 7.47 1jeeA1 ASP 76 HA -0.02 0.17 0.48 -0.75 4.63 4.50 1jeeA1 ASP 76 HB2 -0.03 0.07 0.13 -0.04 2.71 2.84 1jeeA1 ASP 76 HB3 -0.03 -0.05 0.03 -0.04 2.70 2.61 1jeeA1 GLY 77 H -0.01 0.61 -0.64 -0.55 8.43 7.85 1jeeA1 GLY 77 HA2 0.01 0.06 0.20 -0.51 4.01 3.77 1jeeA1 GLY 77 HA3 -0.00 0.13 0.53 -0.51 4.01 4.17 1jeeA1 THR 78 H -0.01 -0.07 -0.46 -0.55 8.28 7.20 1jeeA1 THR 78 HA -0.01 0.10 0.38 -0.75 4.39 4.11 1jeeA1 THR 78 HB 0.00 -0.18 0.00 -0.04 4.32 4.10 1jeeA1 THR 78 HG23 -0.00 0.06 -0.16 -0.04 1.22 1.08 1jeeA1 LEU 79 H 0.09 0.13 0.19 -0.55 8.37 8.24 1jeeA1 LEU 79 HA 0.01 0.18 0.54 -0.75 4.35 4.32 1jeeA1 LEU 79 HB2 -0.02 0.02 0.15 -0.04 1.64 1.75 1jeeA1 LEU 79 HB3 0.18 0.01 0.18 -0.04 1.64 1.98 1jeeA1 LEU 79 HG -0.20 -0.07 -0.32 -0.04 1.64 1.01 1jeeA1 LEU 79 HD13 -0.72 0.07 0.04 -0.04 0.93 0.27 1jeeA1 LEU 79 HD23 -0.25 -0.01 -0.04 -0.04 0.89 0.55 1jeeA1 TRP 80 H 0.09 0.59 0.08 -0.55 7.97 8.18 1jeeA1 TRP 80 HA -0.04 0.05 0.57 -0.75 4.62 4.44 1jeeA1 TRP 80 HB2 0.02 0.09 -0.41 -0.04 3.23 2.89 1jeeA1 TRP 80 HB3 -0.06 -0.10 -0.16 -0.04 3.23 2.88 1jeeA1 TRP 80 HD1 -0.16 -0.07 -0.42 -0.04 7.22 6.53 1jeeA1 TRP 80 HE1 -0.32 0.22 0.05 -0.04 10.20 10.10 1jeeA1 TRP 80 HE3 0.13 0.14 -0.01 -0.04 7.59 7.81 1jeeA1 TRP 80 HZ2 -0.57 -0.07 -0.02 -0.04 7.44 6.75 1jeeA1 TRP 80 HZ3 0.14 0.26 -0.15 -0.04 7.13 7.35 1jeeA1 TRP 80 HH2 0.12 -0.04 0.02 -0.04 7.19 7.25 1jeeA1 THR 81 H -0.53 0.11 0.04 -0.55 8.28 7.35 1jeeA1 THR 81 HA -0.14 0.29 0.89 -0.75 4.39 4.68 1jeeA1 THR 81 HB -0.13 -0.04 0.10 -0.04 4.32 4.21 1jeeA1 THR 81 HG23 -0.11 0.01 -0.03 -0.04 1.22 1.05 1jeeA1 ILE 82 H -0.99 0.11 -0.08 -0.55 8.25 6.74 1jeeA1 ILE 82 HA -0.36 0.27 0.88 -0.75 4.18 4.22 1jeeA1 ILE 82 HB -2.13 -0.02 0.01 -0.04 1.89 -0.29 1jeeA1 ILE 82 HG12 -0.73 -0.05 -0.26 -0.04 1.49 0.41 1jeeA1 ILE 82 HG13 -1.02 -0.07 -0.11 -0.04 1.21 -0.03 1jeeA1 ILE 82 HG23 -0.75 0.02 -0.21 -0.04 0.93 -0.05 1jeeA1 ILE 82 HD13 -0.16 0.06 -0.24 -0.04 0.88 0.50 1jeeA1 PRO 83 HA 0.13 0.03 0.41 -0.51 4.44 4.51 1jeeA1 PRO 83 HB2 0.33 -0.05 -0.11 -0.04 2.28 2.41 1jeeA1 PRO 83 HB3 0.07 0.08 -0.03 -0.04 2.02 2.11 1jeeA1 PRO 83 HG2 0.10 -0.01 0.07 -0.04 2.03 2.15 1jeeA1 PRO 83 HG3 0.04 0.02 -0.00 -0.04 2.03 2.05 1jeeA1 PRO 83 HD2 -0.14 0.06 0.14 -0.04 3.68 3.70 1jeeA1 PRO 83 HD3 -0.17 0.26 0.05 -0.04 3.65 3.75 1jeeA1 ILE 84 H 0.12 0.16 0.12 -0.55 8.25 8.10 1jeeA1 ILE 84 HA 0.11 0.20 0.90 -0.75 4.18 4.63 1jeeA1 ILE 84 HB 0.08 -0.06 0.20 -0.04 1.89 2.08 1jeeA1 ILE 84 HG12 0.21 0.13 -0.06 -0.04 1.49 1.72 1jeeA1 ILE 84 HG13 -0.13 0.02 -0.04 -0.04 1.21 1.02 1jeeA1 ILE 84 HG23 0.38 0.00 -0.11 -0.04 0.93 1.15 1jeeA1 ILE 84 HD13 -0.04 0.03 -0.27 -0.04 0.88 0.56 1jeeA1 THR 85 H -0.01 0.28 0.03 -0.55 8.28 8.03 1jeeA1 THR 85 HA 0.07 0.16 0.94 -0.75 4.39 4.79 1jeeA1 THR 85 HB -0.95 -0.03 -0.16 -0.04 4.32 3.15 1jeeA1 THR 85 HG23 -0.26 0.02 -0.34 -0.04 1.22 0.60 1jeeA1 LEU 86 H -0.31 0.21 0.01 -0.55 8.37 7.74 1jeeA1 LEU 86 HA -0.67 0.13 0.78 -0.75 4.35 3.83 1jeeA1 LEU 86 HB2 -1.64 0.01 0.01 -0.04 1.64 -0.02 1jeeA1 LEU 86 HB3 -0.44 0.10 0.22 -0.04 1.64 1.47 1jeeA1 LEU 86 HG -0.64 -0.01 -0.28 -0.04 1.64 0.66 1jeeA1 LEU 86 HD13 -0.53 -0.00 -0.06 -0.04 0.93 0.30 1jeeA1 LEU 86 HD23 -0.34 0.02 -0.09 -0.04 0.89 0.44 1jeeA1 ASP 87 H -0.21 0.18 0.07 -0.55 8.40 7.89 1jeeA1 ASP 87 HA 0.04 0.40 0.79 -0.75 4.63 5.11 1jeeA1 ASP 87 HB2 0.12 -0.02 0.10 -0.04 2.71 2.86 1jeeA1 ASP 87 HB3 0.10 0.05 -0.02 -0.04 2.70 2.79 1jeeA1 VAL 88 H -0.07 0.91 0.36 -0.55 8.24 8.89 1jeeA1 VAL 88 HA -0.23 0.20 0.91 -0.75 4.13 4.25 1jeeA1 VAL 88 HB -0.38 -0.12 0.10 -0.04 2.12 1.68 1jeeA1 VAL 88 HG13 -2.00 0.02 -0.27 -0.04 0.97 -1.33 1jeeA1 VAL 88 HG23 -0.09 0.04 -0.23 -0.04 0.95 0.62 1jeeA1 ASP 89 H 0.20 0.14 0.17 -0.55 8.40 8.37 1jeeA1 ASP 89 HA 0.21 0.13 0.86 -0.75 4.63 5.07 1jeeA1 ASP 89 HB2 0.13 -0.01 0.17 -0.04 2.71 2.96 1jeeA1 ASP 89 HB3 0.17 0.14 0.10 -0.04 2.70 3.08 1jeeA1 GLU 90 H 0.13 0.20 0.16 -0.55 8.60 8.54 1jeeA1 GLU 90 HA -0.89 0.11 0.32 -0.75 4.29 3.08 1jeeA1 GLU 90 HB2 0.10 0.04 0.13 -0.04 2.09 2.33 1jeeA1 GLU 90 HB3 -0.00 -0.03 0.11 -0.04 1.99 2.03 1jeeA1 GLU 90 HG2 -0.13 0.03 -0.19 -0.04 2.34 2.01 1jeeA1 GLU 90 HG3 -0.28 0.03 0.01 -0.04 2.34 2.06 1jeeA1 ALA 91 H 0.02 0.05 -0.20 -0.55 8.40 7.72 1jeeA1 ALA 91 HA -0.02 0.10 0.35 -0.75 4.34 4.02 1jeeA1 ALA 91 HB3 0.08 0.00 0.05 -0.04 1.41 1.49 1jeeA1 PHE 92 H 0.22 0.02 -0.16 -0.55 8.34 7.87 1jeeA1 PHE 92 HA 0.03 0.13 0.46 -0.75 4.62 4.48 1jeeA1 PHE 92 HB2 0.26 -0.04 0.09 -0.04 3.15 3.42 1jeeA1 PHE 92 HB3 0.01 -0.03 0.05 -0.04 3.06 3.05 1jeeA1 PHE 92 HD2 -0.06 -0.01 -0.13 -0.04 7.28 7.03 1jeeA1 PHE 92 HE2 -0.00 0.04 -0.17 -0.04 7.38 7.21 1jeeA1 PHE 92 HZ 0.14 0.00 -0.32 -0.04 7.32 7.10 1jeeA1 ALA 93 H -0.06 0.54 -0.15 -0.55 8.40 8.18 1jeeA1 ALA 93 HA -0.17 0.01 0.26 -0.75 4.34 3.69 1jeeA1 ALA 93 HB3 -0.40 -0.00 -0.08 -0.04 1.41 0.89 1jeeA1 ASN 94 H -0.20 0.46 -0.34 -0.55 8.53 7.90 1jeeA1 ASN 94 HA -0.14 0.05 0.39 -0.75 4.76 4.31 1jeeA1 ASN 94 HB2 -0.11 0.16 0.09 -0.04 2.88 2.98 1jeeA1 ASN 94 HB3 -0.09 -0.05 0.05 -0.04 2.79 2.66 1jeeA1 ASN 94 HD21 -0.10 -0.10 -0.04 -0.04 7.03 6.74 1jeeA1 ASN 94 HD22 -0.08 -0.03 -0.06 -0.04 7.74 7.53 1jeeA1 GLN 95 H -0.27 0.42 -0.42 -0.55 8.47 7.66 1jeeA1 GLN 95 HA -0.13 0.11 0.70 -0.75 4.36 4.29 1jeeA1 GLN 95 HB2 -0.40 0.05 0.05 -0.04 2.15 1.80 1jeeA1 GLN 95 HB3 -0.16 -0.05 0.15 -0.04 2.02 1.92 1jeeA1 GLN 95 HG2 -0.09 -0.04 -0.04 -0.04 2.40 2.19 1jeeA1 GLN 95 HG3 -0.15 0.18 0.09 -0.04 2.39 2.46 1jeeA1 GLN 95 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 1jeeA1 GLN 95 HE22 -0.05 0.02 0.03 -0.04 7.69 7.64 1jeeA1 ILE 96 H -0.21 0.40 -0.26 -0.55 8.25 7.63 1jeeA1 ILE 96 HA -0.12 0.17 1.03 -0.75 4.18 4.51 1jeeA1 ILE 96 HB -0.10 -0.01 -0.10 -0.04 1.89 1.64 1jeeA1 ILE 96 HG12 -0.29 0.15 0.07 -0.04 1.49 1.38 1jeeA1 ILE 96 HG13 -0.12 -0.01 -0.06 -0.04 1.21 0.98 1jeeA1 ILE 96 HG23 -0.29 -0.02 -0.22 -0.04 0.93 0.36 1jeeA1 ILE 96 HD13 -0.15 -0.05 -0.15 -0.04 0.88 0.48 1jeeA1 LYS 97 H -0.05 0.19 0.16 -0.55 8.42 8.17 1jeeA1 LYS 97 HA -0.03 0.15 0.71 -0.75 4.32 4.40 1jeeA1 LYS 97 HB2 -0.02 0.01 0.12 -0.04 1.87 1.94 1jeeA1 LYS 97 HB3 -0.03 0.03 -0.12 -0.04 1.79 1.62 1jeeA1 LYS 97 HG2 -0.03 -0.07 -0.00 -0.04 1.46 1.31 1jeeA1 LYS 97 HG3 -0.01 0.25 -0.15 -0.04 1.46 1.51 1jeeA1 LYS 97 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.59 1jeeA1 LYS 97 HD3 -0.02 -0.01 -0.05 -0.04 1.68 1.56 1jeeA1 LYS 97 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1jeeA1 LYS 97 HE3 -0.01 0.07 -0.04 -0.04 2.99 2.97 1jeeA1 PRO 98 HA 0.01 0.05 0.24 -0.51 4.44 4.23 1jeeA1 PRO 98 HB2 0.00 -0.00 0.02 -0.04 2.28 2.26 1jeeA1 PRO 98 HB3 0.01 0.11 0.06 -0.04 2.02 2.16 1jeeA1 PRO 98 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 1jeeA1 PRO 98 HG3 0.02 -0.00 -0.13 -0.04 2.03 1.87 1jeeA1 PRO 98 HD2 -0.00 0.11 0.18 -0.04 3.68 3.92 1jeeA1 PRO 98 HD3 0.00 0.11 0.12 -0.04 3.65 3.85 1jeeA1 ASP 99 H 0.01 0.57 0.21 -0.55 8.40 8.65 1jeeA1 ASP 99 HA 0.01 0.01 0.37 -0.75 4.63 4.28 1jeeA1 ASP 99 HB2 0.00 0.31 0.19 -0.04 2.71 3.17 1jeeA1 ASP 99 HB3 0.01 -0.05 0.11 -0.04 2.70 2.72 1jeeA1 THR 100 H 0.00 0.31 -0.66 -0.55 8.28 7.38 1jeeA1 THR 100 HA 0.01 0.05 0.45 -0.75 4.39 4.15 1jeeA1 THR 100 HB -0.01 -0.05 0.04 -0.04 4.32 4.26 1jeeA1 THR 100 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 1jeeA1 ARG 101 H 0.03 0.17 0.21 -0.55 8.46 8.32 1jeeA1 ARG 101 HA 0.05 0.28 1.07 -0.75 4.34 4.99 1jeeA1 ARG 101 HB2 0.04 -0.05 0.16 -0.04 1.90 2.01 1jeeA1 ARG 101 HB3 0.05 0.02 -0.06 -0.04 1.80 1.78 1jeeA1 ARG 101 HG2 0.04 0.01 -0.08 -0.04 1.67 1.59 1jeeA1 ARG 101 HG3 0.03 0.09 -0.17 -0.04 1.67 1.58 1jeeA1 ARG 101 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.16 1jeeA1 ARG 101 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 1jeeA1 ILE 102 H 0.10 0.60 0.30 -0.55 8.25 8.71 1jeeA1 ILE 102 HA 0.15 0.25 1.06 -0.75 4.18 4.88 1jeeA1 ILE 102 HB 0.17 -0.08 -0.00 -0.04 1.89 1.94 1jeeA1 ILE 102 HG12 0.13 0.05 -0.19 -0.04 1.49 1.44 1jeeA1 ILE 102 HG13 0.09 -0.04 -0.28 -0.04 1.21 0.94 1jeeA1 ILE 102 HG23 0.37 0.03 -0.23 -0.04 0.93 1.06 1jeeA1 ILE 102 HD13 0.25 -0.01 -0.18 -0.04 0.88 0.89 1jeeA1 ALA 103 H 0.21 0.83 0.36 -0.55 8.40 9.26 1jeeA1 ALA 103 HA 0.18 0.16 0.92 -0.75 4.34 4.86 1jeeA1 ALA 103 HB3 0.36 0.01 0.06 -0.04 1.41 1.79 1jeeA1 LEU 104 H 0.16 0.80 0.38 -0.55 8.37 9.17 1jeeA1 LEU 104 HA 0.31 0.24 1.05 -0.75 4.35 5.20 1jeeA1 LEU 104 HB2 0.15 -0.11 0.20 -0.04 1.64 1.84 1jeeA1 LEU 104 HB3 0.23 -0.01 0.05 -0.04 1.64 1.86 1jeeA1 LEU 104 HG 0.19 0.06 -0.16 -0.04 1.64 1.69 1jeeA1 LEU 104 HD13 0.27 -0.02 -0.13 -0.04 0.93 1.01 1jeeA1 LEU 104 HD23 0.28 0.01 -0.26 -0.04 0.89 0.88 1jeeA1 PHE 105 H 0.35 0.54 0.32 -0.55 8.34 8.99 1jeeA1 PHE 105 HA 0.01 0.25 1.05 -0.75 4.62 5.17 1jeeA1 PHE 105 HB2 -0.05 -0.01 -0.08 -0.04 3.15 2.97 1jeeA1 PHE 105 HB3 -0.04 -0.18 -0.20 -0.04 3.06 2.60 1jeeA1 PHE 105 HD2 0.01 -0.13 -0.55 -0.04 7.28 6.57 1jeeA1 PHE 105 HE2 0.02 0.10 -0.20 -0.04 7.38 7.26 1jeeA1 PHE 105 HZ 0.02 0.19 -0.24 -0.04 7.32 7.25 1jeeA1 GLN 106 H 0.02 0.82 0.34 -0.55 8.47 9.11 1jeeA1 GLN 106 HA 0.01 0.15 0.91 -0.75 4.36 4.68 1jeeA1 GLN 106 HB2 -0.03 0.04 0.03 -0.04 2.15 2.15 1jeeA1 GLN 106 HB3 -0.04 0.01 0.19 -0.04 2.02 2.14 1jeeA1 GLN 106 HG2 -0.02 0.01 -0.13 -0.04 2.40 2.22 1jeeA1 GLN 106 HG3 -0.02 0.02 0.06 -0.04 2.39 2.40 1jeeA1 GLN 106 HE21 -0.20 0.28 0.08 -0.04 6.97 7.09 1jeeA1 GLN 106 HE22 -0.07 -0.01 -0.00 -0.04 7.69 7.57 1jeeA1 ASP 107 H -0.01 0.25 0.11 -0.55 8.40 8.20 1jeeA1 ASP 107 HA -0.02 0.07 0.29 -0.75 4.63 4.22 1jeeA1 ASP 107 HB2 0.03 0.15 -0.04 -0.04 2.71 2.81 1jeeA1 ASP 107 HB3 0.01 0.05 0.16 -0.04 2.70 2.87 1jeeA1 ASP 108 H 0.00 0.02 -0.36 -0.55 8.40 7.51 1jeeA1 ASP 108 HA -0.01 -0.02 0.09 -0.75 4.63 3.94 1jeeA1 ASP 108 HB2 -0.05 0.03 -0.28 -0.04 2.71 2.36 1jeeA1 ASP 108 HB3 -0.08 0.06 0.18 -0.04 2.70 2.82 1jeeA1 GLU 109 H 0.24 0.03 -0.43 -0.55 8.60 7.90 1jeeA1 GLU 109 HA 0.20 0.10 0.57 -0.75 4.29 4.41 1jeeA1 GLU 109 HB2 0.05 0.17 -0.25 -0.04 2.09 2.02 1jeeA1 GLU 109 HB3 0.06 -0.01 -0.08 -0.04 1.99 1.92 1jeeA1 GLU 109 HG2 0.06 -0.03 -0.24 -0.04 2.34 2.09 1jeeA1 GLU 109 HG3 0.07 -0.01 0.06 -0.04 2.34 2.41 1jeeA1 ILE 110 H 0.07 0.55 0.21 -0.55 8.25 8.53 1jeeA1 ILE 110 HA -0.08 0.29 0.90 -0.75 4.18 4.54 1jeeA1 ILE 110 HB -0.06 -0.13 0.17 -0.04 1.89 1.83 1jeeA1 ILE 110 HG12 -0.01 0.07 -0.07 -0.04 1.49 1.44 1jeeA1 ILE 110 HG13 0.01 -0.02 -0.05 -0.04 1.21 1.11 1jeeA1 ILE 110 HG23 -0.10 0.03 -0.16 -0.04 0.93 0.65 1jeeA1 ILE 110 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.78 1jeeA1 PRO 111 HA -1.09 0.02 0.58 -0.51 4.44 3.44 1jeeA1 PRO 111 HB2 -0.36 0.02 -0.08 -0.04 2.28 1.81 1jeeA1 PRO 111 HB3 -1.05 0.07 -0.08 -0.04 2.02 0.91 1jeeA1 PRO 111 HG2 -0.20 0.01 0.10 -0.04 2.03 1.90 1jeeA1 PRO 111 HG3 -0.19 0.08 0.02 -0.04 2.03 1.90 1jeeA1 PRO 111 HD2 -0.16 0.07 0.25 -0.04 3.68 3.80 1jeeA1 PRO 111 HD3 -0.26 0.29 0.05 -0.04 3.65 3.69 1jeeA1 ILE 112 H -0.21 0.80 0.51 -0.55 8.25 8.81 1jeeA1 ILE 112 HA -0.10 0.22 0.81 -0.75 4.18 4.37 1jeeA1 ILE 112 HB 0.01 0.01 0.10 -0.04 1.89 1.98 1jeeA1 ILE 112 HG12 -0.06 0.01 -0.09 -0.04 1.49 1.31 1jeeA1 ILE 112 HG13 -0.01 -0.09 -0.13 -0.04 1.21 0.94 1jeeA1 ILE 112 HG23 0.00 0.05 -0.13 -0.04 0.93 0.81 1jeeA1 ILE 112 HD13 -0.08 0.00 -0.28 -0.04 0.88 0.48 1jeeA1 ALA 113 H -0.00 0.34 0.34 -0.55 8.40 8.53 1jeeA1 ALA 113 HA -0.00 0.15 0.61 -0.75 4.34 4.35 1jeeA1 ALA 113 HB3 0.04 -0.00 -0.09 -0.04 1.41 1.32 1jeeA1 ILE 114 H 0.04 0.57 0.31 -0.55 8.25 8.62 1jeeA1 ILE 114 HA 0.09 0.31 1.10 -0.75 4.18 4.93 1jeeA1 ILE 114 HB 0.04 -0.04 0.14 -0.04 1.89 1.99 1jeeA1 ILE 114 HG12 0.03 -0.07 -0.27 -0.04 1.49 1.14 1jeeA1 ILE 114 HG13 0.04 -0.02 -0.06 -0.04 1.21 1.12 1jeeA1 ILE 114 HG23 0.06 0.01 -0.21 -0.04 0.93 0.75 1jeeA1 ILE 114 HD13 0.08 0.04 -0.12 -0.04 0.88 0.83 1jeeA1 LEU 115 H 0.12 0.60 0.26 -0.55 8.37 8.80 1jeeA1 LEU 115 HA 0.09 0.36 0.89 -0.75 4.35 4.93 1jeeA1 LEU 115 HB2 0.17 -0.06 -0.11 -0.04 1.64 1.60 1jeeA1 LEU 115 HB3 0.13 -0.03 0.07 -0.04 1.64 1.77 1jeeA1 LEU 115 HG 0.17 -0.05 -0.17 -0.04 1.64 1.56 1jeeA1 LEU 115 HD13 0.08 0.00 -0.46 -0.04 0.93 0.52 1jeeA1 LEU 115 HD23 0.17 0.02 -0.35 -0.04 0.89 0.69 1jeeA1 THR 116 H 0.06 0.71 0.26 -0.55 8.28 8.76 1jeeA1 THR 116 HA 0.04 0.24 0.93 -0.75 4.39 4.85 1jeeA1 THR 116 HB 0.03 -0.11 0.18 -0.04 4.32 4.38 1jeeA1 THR 116 HG23 0.02 0.03 -0.13 -0.04 1.22 1.10 1jeeA1 VAL 117 H 0.04 0.79 0.19 -0.55 8.24 8.71 1jeeA1 VAL 117 HA 0.05 0.09 0.42 -0.75 4.13 3.94 1jeeA1 VAL 117 HB 0.02 -0.01 0.11 -0.04 2.12 2.20 1jeeA1 VAL 117 HG13 0.02 -0.01 -0.34 -0.04 0.97 0.60 1jeeA1 VAL 117 HG23 0.03 0.04 -0.12 -0.04 0.95 0.86 1jeeA1 GLN 118 H 0.06 0.60 0.37 -0.55 8.47 8.95 1jeeA1 GLN 118 HA 0.02 0.15 0.92 -0.75 4.36 4.70 1jeeA1 GLN 118 HB2 0.05 -0.05 -0.16 -0.04 2.15 1.95 1jeeA1 GLN 118 HB3 0.03 -0.07 0.00 -0.04 2.02 1.93 1jeeA1 GLN 118 HG2 0.02 0.05 0.01 -0.04 2.40 2.44 1jeeA1 GLN 118 HG3 0.03 0.12 -0.07 -0.04 2.39 2.43 1jeeA1 GLN 118 HE21 -0.00 -0.00 -0.08 -0.04 6.97 6.84 1jeeA1 GLN 118 HE22 0.01 0.06 -0.02 -0.04 7.69 7.71 1jeeA1 ASP 119 H 0.08 0.43 0.27 -0.55 8.40 8.62 1jeeA1 ASP 119 HA 0.06 0.15 0.33 -0.75 4.63 4.41 1jeeA1 ASP 119 HB2 0.08 0.03 0.12 -0.04 2.71 2.90 1jeeA1 ASP 119 HB3 0.04 0.23 -0.01 -0.04 2.70 2.91 1jeeA1 VAL 120 H 0.10 0.27 0.11 -0.55 8.24 8.17 1jeeA1 VAL 120 HA 0.07 0.28 1.01 -0.75 4.13 4.75 1jeeA1 VAL 120 HB 0.03 0.00 0.15 -0.04 2.12 2.26 1jeeA1 VAL 120 HG13 0.00 0.03 -0.11 -0.04 0.97 0.85 1jeeA1 VAL 120 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.68 1jeeA1 TYR 121 H -0.07 0.49 0.27 -0.55 8.29 8.43 1jeeA1 TYR 121 HA 0.02 0.25 1.01 -0.75 4.56 5.09 1jeeA1 TYR 121 HB2 -0.03 0.01 0.01 -0.04 3.06 3.01 1jeeA1 TYR 121 HB3 0.01 -0.01 -0.08 -0.04 2.98 2.86 1jeeA1 TYR 121 HD2 -0.04 -0.01 -0.21 -0.04 7.15 6.85 1jeeA1 TYR 121 HE2 -0.23 0.00 -0.13 -0.04 6.85 6.44 1jeeA1 LYS 122 H 0.05 0.17 0.10 -0.55 8.42 8.18 1jeeA1 LYS 122 HA -0.50 0.32 1.11 -0.75 4.32 4.50 1jeeA1 LYS 122 HB2 -0.24 -0.03 0.04 -0.04 1.87 1.61 1jeeA1 LYS 122 HB3 -0.11 -0.07 0.22 -0.04 1.79 1.80 1jeeA1 LYS 122 HG2 -0.27 -0.02 -0.03 -0.04 1.46 1.10 1jeeA1 LYS 122 HG3 -0.71 0.39 0.16 -0.04 1.46 1.26 1jeeA1 LYS 122 HD2 -0.37 -0.04 0.01 -0.04 1.69 1.25 1jeeA1 LYS 122 HD3 -0.10 -0.05 0.04 -0.04 1.68 1.53 1jeeA1 LYS 122 HE2 -0.13 -0.02 0.03 -0.04 2.99 2.83 1jeeA1 LYS 122 HE3 -0.29 0.03 0.05 -0.04 2.99 2.74 1jeeA1 PRO 123 HA -0.02 -0.01 0.38 -0.51 4.44 4.28 1jeeA1 PRO 123 HB2 -0.31 0.01 -0.22 -0.04 2.28 1.72 1jeeA1 PRO 123 HB3 -0.57 -0.01 -0.06 -0.04 2.02 1.34 1jeeA1 PRO 123 HG2 -0.82 0.09 -0.07 -0.04 2.03 1.18 1jeeA1 PRO 123 HG3 -2.83 0.03 -0.15 -0.04 2.03 -0.96 1jeeA1 PRO 123 HD2 -0.77 0.31 0.23 -0.04 3.68 3.42 1jeeA1 PRO 123 HD3 -1.01 0.04 -0.10 -0.04 3.65 2.53 1jeeA1 ASN 124 H 0.04 0.14 0.09 -0.55 8.53 8.26 1jeeA1 ASN 124 HA -0.02 0.18 0.68 -0.75 4.76 4.85 1jeeA1 ASN 124 HB2 0.02 0.12 0.14 -0.04 2.88 3.12 1jeeA1 ASN 124 HB3 0.04 -0.04 0.25 -0.04 2.79 3.00 1jeeA1 ASN 124 HD21 0.03 0.03 0.03 -0.04 7.03 7.08 1jeeA1 ASN 124 HD22 0.02 0.08 0.05 -0.04 7.74 7.85 1jeeA1 LYS 125 H -0.07 0.42 0.04 -0.55 8.42 8.25 1jeeA1 LYS 125 HA -0.10 0.03 0.27 -0.75 4.32 3.76 1jeeA1 LYS 125 HB2 -0.22 0.01 0.05 -0.04 1.87 1.66 1jeeA1 LYS 125 HB3 -0.95 0.03 -0.04 -0.04 1.79 0.79 1jeeA1 LYS 125 HG2 -0.25 -0.07 -0.08 -0.04 1.46 1.03 1jeeA1 LYS 125 HG3 -0.22 0.10 0.01 -0.04 1.46 1.30 1jeeA1 LYS 125 HD2 -0.22 -0.04 -0.01 -0.04 1.69 1.37 1jeeA1 LYS 125 HD3 -0.44 0.13 -0.12 -0.04 1.68 1.20 1jeeA1 LYS 125 HE2 -0.16 -0.12 -0.06 -0.04 2.99 2.61 1jeeA1 LYS 125 HE3 -0.21 -0.11 -0.00 -0.04 2.99 2.62 1jeeA1 THR 126 H 0.13 0.08 -0.37 -0.55 8.28 7.58 1jeeA1 THR 126 HA 0.33 0.14 0.38 -0.75 4.39 4.48 1jeeA1 THR 126 HB 0.10 -0.04 0.04 -0.04 4.32 4.38 1jeeA1 THR 126 HG23 0.08 0.02 -0.10 -0.04 1.22 1.18 1jeeA1 ILE 127 H 0.05 0.21 -0.14 -0.55 8.25 7.83 1jeeA1 ILE 127 HA 0.02 0.10 0.45 -0.75 4.18 4.00 1jeeA1 ILE 127 HB 0.02 0.07 0.14 -0.04 1.89 2.08 1jeeA1 ILE 127 HG12 0.02 0.03 0.01 -0.04 1.49 1.51 1jeeA1 ILE 127 HG13 0.03 -0.08 0.08 -0.04 1.21 1.20 1jeeA1 ILE 127 HG23 -0.03 0.02 -0.12 -0.04 0.93 0.76 1jeeA1 ILE 127 HD13 0.01 0.01 0.03 -0.04 0.88 0.89 1jeeA1 GLU 128 H 0.03 0.36 -0.10 -0.55 8.60 8.34 1jeeA1 GLU 128 HA -0.11 0.07 0.38 -0.75 4.29 3.87 1jeeA1 GLU 128 HB2 0.16 -0.03 0.00 -0.04 2.09 2.19 1jeeA1 GLU 128 HB3 0.04 0.09 0.04 -0.04 1.99 2.12 1jeeA1 GLU 128 HG2 -0.08 0.01 -0.18 -0.04 2.34 2.05 1jeeA1 GLU 128 HG3 -0.03 0.01 -0.00 -0.04 2.34 2.27 1jeeA1 ALA 129 H 0.04 0.58 -0.27 -0.55 8.40 8.20 1jeeA1 ALA 129 HA 0.24 -0.02 0.28 -0.75 4.34 4.09 1jeeA1 ALA 129 HB3 0.22 0.04 0.06 -0.04 1.41 1.69 1jeeA1 GLU 130 H 0.04 0.47 -0.24 -0.55 8.60 8.33 1jeeA1 GLU 130 HA 0.04 -0.05 0.57 -0.75 4.29 4.10 1jeeA1 GLU 130 HB2 0.02 0.02 0.16 -0.04 2.09 2.26 1jeeA1 GLU 130 HB3 0.03 -0.01 -0.02 -0.04 1.99 1.94 1jeeA1 GLU 130 HG2 0.07 -0.07 -0.03 -0.04 2.34 2.27 1jeeA1 GLU 130 HG3 0.09 0.29 0.12 -0.04 2.34 2.79 1jeeA1 LYS 131 H -0.05 0.93 0.14 -0.55 8.42 8.89 1jeeA1 LYS 131 HA -0.04 0.06 0.54 -0.75 4.32 4.13 1jeeA1 LYS 131 HB2 -0.10 -0.02 0.09 -0.04 1.87 1.80 1jeeA1 LYS 131 HB3 -0.08 0.26 0.04 -0.04 1.79 1.97 1jeeA1 LYS 131 HG2 -0.03 -0.09 0.03 -0.04 1.46 1.33 1jeeA1 LYS 131 HG3 -0.05 -0.01 -0.03 -0.04 1.46 1.33 1jeeA1 LYS 131 HD2 -0.02 0.07 0.06 -0.04 1.69 1.76 1jeeA1 LYS 131 HD3 -0.01 -0.04 -0.09 -0.04 1.68 1.49 1jeeA1 LYS 131 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.91 1jeeA1 LYS 131 HE3 -0.01 -0.07 -0.02 -0.04 2.99 2.86 1jeeA1 VAL 132 H -0.26 0.47 0.00 -0.55 8.24 7.90 1jeeA1 VAL 132 HA -0.24 0.22 0.82 -0.75 4.13 4.18 1jeeA1 VAL 132 HB -1.30 0.06 0.10 -0.04 2.12 0.94 1jeeA1 VAL 132 HG13 -0.70 -0.00 -0.00 -0.04 0.97 0.22 1jeeA1 VAL 132 HG23 -0.32 -0.01 0.07 -0.04 0.95 0.65 1jeeA1 PHE 133 H -0.25 0.30 -0.06 -0.55 8.34 7.78 1jeeA1 PHE 133 HA -0.04 0.22 1.01 -0.75 4.62 5.06 1jeeA1 PHE 133 HB2 -0.26 0.07 0.08 -0.04 3.15 3.00 1jeeA1 PHE 133 HB3 -0.97 -0.09 0.13 -0.04 3.06 2.09 1jeeA1 PHE 133 HD2 -0.08 0.03 -0.18 -0.04 7.28 7.01 1jeeA1 PHE 133 HE2 -0.05 -0.02 -0.13 -0.04 7.38 7.14 1jeeA1 PHE 133 HZ -0.06 0.02 -0.07 -0.04 7.32 7.18 1jeeA1 ARG 134 H 0.02 0.25 -0.26 -0.55 8.46 7.91 1jeeA1 ARG 134 HA 0.03 0.21 0.38 -0.75 4.34 4.21 1jeeA1 ARG 134 HB2 0.02 0.25 0.25 -0.04 1.90 2.37 1jeeA1 ARG 134 HB3 0.00 -0.07 0.28 -0.04 1.80 1.97 1jeeA1 ARG 134 HG2 0.03 0.06 -0.00 -0.04 1.67 1.71 1jeeA1 ARG 134 HG3 0.06 -0.02 -0.35 -0.04 1.67 1.32 1jeeA1 ARG 134 HD2 -0.56 0.12 0.06 -0.04 3.22 2.80 1jeeA1 ARG 134 HD3 -0.09 -0.02 0.10 -0.04 3.22 3.17 1jeeA1 GLY 135 H 0.09 0.56 -0.14 -0.55 8.43 8.39 1jeeA1 GLY 135 HA2 0.11 -0.05 0.08 -0.51 4.01 3.64 1jeeA1 GLY 135 HA3 0.08 0.08 0.32 -0.51 4.01 3.98 1jeeA1 ASP 136 H 0.16 0.28 -0.27 -0.55 8.40 8.02 1jeeA1 ASP 136 HA 0.12 0.10 0.45 -0.75 4.63 4.55 1jeeA1 ASP 136 HB2 0.18 0.13 0.13 -0.04 2.71 3.11 1jeeA1 ASP 136 HB3 0.44 -0.02 0.14 -0.04 2.70 3.22 1jeeA1 PRO 137 HA 0.14 0.10 0.33 -0.51 4.44 4.50 1jeeA1 PRO 137 HB2 0.06 0.03 0.01 -0.04 2.28 2.33 1jeeA1 PRO 137 HB3 0.03 0.05 0.12 -0.04 2.02 2.18 1jeeA1 PRO 137 HG2 0.08 -0.04 0.03 -0.04 2.03 2.06 1jeeA1 PRO 137 HG3 0.04 0.05 0.07 -0.04 2.03 2.15 1jeeA1 PRO 137 HD2 0.09 0.01 0.24 -0.04 3.68 3.98 1jeeA1 PRO 137 HD3 0.07 0.25 0.24 -0.04 3.65 4.17 1jeeA1 GLU 138 H 0.23 -0.02 -0.54 -0.55 8.60 7.72 1jeeA1 GLU 138 HA 0.15 0.20 0.67 -0.75 4.29 4.55 1jeeA1 GLU 138 HB2 0.28 -0.07 0.03 -0.04 2.09 2.29 1jeeA1 GLU 138 HB3 0.31 0.04 0.04 -0.04 1.99 2.34 1jeeA1 GLU 138 HG2 0.11 0.09 0.01 -0.04 2.34 2.52 1jeeA1 GLU 138 HG3 0.11 -0.01 -0.09 -0.04 2.34 2.30 1jeeA1 HIS 139 H 0.31 0.42 -0.18 -0.55 8.41 8.42 1jeeA1 HIS 139 HA -0.65 0.09 0.40 -0.75 4.63 3.72 1jeeA1 HIS 139 HB2 0.02 0.01 0.15 -0.04 3.26 3.40 1jeeA1 HIS 139 HB3 0.02 -0.03 0.10 -0.04 3.20 3.25 1jeeA1 HIS 139 HD2 -0.02 0.09 0.14 -0.04 6.97 7.14 1jeeA1 HIS 139 HE1 -0.19 0.32 -0.02 -0.04 7.75 7.81 1jeeA1 PRO 140 HA 0.03 0.08 0.42 -0.51 4.44 4.46 1jeeA1 PRO 140 HB2 -0.08 0.04 0.03 -0.04 2.28 2.23 1jeeA1 PRO 140 HB3 -0.02 0.03 0.08 -0.04 2.02 2.07 1jeeA1 PRO 140 HG2 -0.20 -0.00 0.12 -0.04 2.03 1.90 1jeeA1 PRO 140 HG3 -0.11 0.10 0.16 -0.04 2.03 2.14 1jeeA1 PRO 140 HD2 -0.87 0.12 0.26 -0.04 3.68 3.16 1jeeA1 PRO 140 HD3 -0.68 0.16 0.28 -0.04 3.65 3.37 1jeeA1 ALA 141 H 0.34 0.24 -0.14 -0.55 8.40 8.29 1jeeA1 ALA 141 HA -0.20 0.06 0.41 -0.75 4.34 3.85 1jeeA1 ALA 141 HB3 -1.21 0.08 0.06 -0.04 1.41 0.30 1jeeA1 ILE 142 H -0.07 0.21 -0.33 -0.55 8.25 7.51 1jeeA1 ILE 142 HA 0.11 0.01 0.42 -0.75 4.18 3.96 1jeeA1 ILE 142 HB 0.15 0.20 -0.04 -0.04 1.89 2.16 1jeeA1 ILE 142 HG12 0.25 -0.09 -0.03 -0.04 1.49 1.58 1jeeA1 ILE 142 HG13 -0.10 -0.07 -0.05 -0.04 1.21 0.95 1jeeA1 ILE 142 HG23 0.33 0.00 -0.24 -0.04 0.93 0.98 1jeeA1 ILE 142 HD13 0.15 0.08 -0.32 -0.04 0.88 0.75 1jeeA1 SER 143 H 0.12 0.51 -0.21 -0.55 8.46 8.33 1jeeA1 SER 143 HA 0.17 0.05 0.45 -0.75 4.49 4.41 1jeeA1 SER 143 HB2 0.11 0.15 0.00 -0.04 3.95 4.17 1jeeA1 SER 143 HB3 0.10 0.07 0.07 -0.04 3.93 4.14 1jeeA1 TYR 144 H 0.17 0.54 -0.18 -0.55 8.29 8.28 1jeeA1 TYR 144 HA 0.04 0.02 0.43 -0.75 4.56 4.30 1jeeA1 TYR 144 HB2 0.00 0.10 0.11 -0.04 3.06 3.23 1jeeA1 TYR 144 HB3 -0.03 0.13 0.15 -0.04 2.98 3.19 1jeeA1 TYR 144 HD2 0.03 0.05 -0.16 -0.04 7.15 7.03 1jeeA1 TYR 144 HE2 0.05 -0.02 -0.06 -0.04 6.85 6.78 1jeeA1 LEU 145 H 0.15 0.59 -0.12 -0.55 8.37 8.44 1jeeA1 LEU 145 HA 0.11 -0.05 0.34 -0.75 4.35 4.00 1jeeA1 LEU 145 HB2 0.12 0.03 0.10 -0.04 1.64 1.84 1jeeA1 LEU 145 HB3 -0.05 0.10 0.13 -0.04 1.64 1.78 1jeeA1 LEU 145 HG -0.50 0.02 -0.24 -0.04 1.64 0.88 1jeeA1 LEU 145 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.92 1jeeA1 LEU 145 HD23 -0.09 -0.03 -0.03 -0.04 0.89 0.70 1jeeA1 PHE 146 H 0.15 0.38 -0.36 -0.55 8.34 7.95 1jeeA1 PHE 146 HA 0.02 0.14 0.80 -0.75 4.62 4.83 1jeeA1 PHE 146 HB2 0.04 0.12 0.11 -0.04 3.15 3.38 1jeeA1 PHE 146 HB3 0.02 -0.04 -0.01 -0.04 3.06 2.99 1jeeA1 PHE 146 HD2 0.04 0.12 0.00 -0.04 7.28 7.40 1jeeA1 PHE 146 HE2 0.04 -0.04 -0.08 -0.04 7.38 7.26 1jeeA1 PHE 146 HZ 0.03 -0.15 -0.31 -0.04 7.32 6.85 1jeeA1 ASN 147 H 0.07 0.51 0.01 -0.55 8.53 8.57 1jeeA1 ASN 147 HA 0.05 0.18 0.97 -0.75 4.76 5.20 1jeeA1 ASN 147 HB2 0.01 0.09 0.07 -0.04 2.88 3.01 1jeeA1 ASN 147 HB3 0.01 -0.07 0.10 -0.04 2.79 2.79 1jeeA1 ASN 147 HD21 0.07 -0.05 0.00 -0.04 7.03 7.01 1jeeA1 ASN 147 HD22 0.06 -0.02 0.01 -0.04 7.74 7.76 1jeeA1 VAL 148 H -0.20 0.53 0.15 -0.55 8.24 8.17 1jeeA1 VAL 148 HA -0.16 0.18 0.99 -0.75 4.13 4.38 1jeeA1 VAL 148 HB -1.41 0.00 0.12 -0.04 2.12 0.79 1jeeA1 VAL 148 HG13 -0.37 -0.03 -0.07 -0.04 0.97 0.46 1jeeA1 VAL 148 HG23 -0.20 -0.01 -0.12 -0.04 0.95 0.58 1jeeA1 ALA 149 H -0.23 0.50 0.12 -0.55 8.40 8.24 1jeeA1 ALA 149 HA 0.03 -0.06 0.42 -0.75 4.34 3.98 1jeeA1 ALA 149 HB3 0.14 0.05 0.05 -0.04 1.41 1.61 1jeeA1 GLY 150 H 0.10 0.01 0.06 -0.55 8.43 8.05 1jeeA1 GLY 150 HA2 0.08 0.04 0.31 -0.51 4.01 3.93 1jeeA1 GLY 150 HA3 0.09 -0.02 0.01 -0.51 4.01 3.58 1jeeA1 ASP 151 H 0.07 0.04 0.20 -0.55 8.40 8.17 1jeeA1 ASP 151 HA -0.22 0.21 0.65 -0.75 4.63 4.52 1jeeA1 ASP 151 HB2 -0.05 -0.12 0.15 -0.04 2.71 2.66 1jeeA1 ASP 151 HB3 -0.34 -0.01 0.19 -0.04 2.70 2.49 1jeeA1 TYR 152 H 0.03 0.36 -0.15 -0.55 8.29 7.98 1jeeA1 TYR 152 HA -0.27 0.28 1.05 -0.75 4.56 4.86 1jeeA1 TYR 152 HB2 -0.10 -0.06 -0.18 -0.04 3.06 2.68 1jeeA1 TYR 152 HB3 -0.13 0.07 -0.13 -0.04 2.98 2.75 1jeeA1 TYR 152 HD2 -0.06 -0.01 -0.23 -0.04 7.15 6.80 1jeeA1 TYR 152 HE2 -0.03 -0.04 -0.05 -0.04 6.85 6.69 1jeeA1 TYR 153 H -0.43 0.70 0.35 -0.55 8.29 8.36 1jeeA1 TYR 153 HA -0.34 0.35 0.94 -0.75 4.56 4.75 1jeeA1 TYR 153 HB2 -1.67 -0.06 0.03 -0.04 3.06 1.32 1jeeA1 TYR 153 HB3 -0.63 -0.01 -0.13 -0.04 2.98 2.16 1jeeA1 TYR 153 HD2 -0.59 0.06 -0.40 -0.04 7.15 6.17 1jeeA1 TYR 153 HE2 -0.40 0.05 -0.17 -0.04 6.85 6.29 1jeeA1 VAL 154 H -0.18 0.45 0.20 -0.55 8.24 8.17 1jeeA1 VAL 154 HA 0.00 0.26 1.22 -0.75 4.13 4.87 1jeeA1 VAL 154 HB -0.15 -0.05 0.13 -0.04 2.12 2.00 1jeeA1 VAL 154 HG13 0.01 0.02 -0.15 -0.04 0.97 0.80 1jeeA1 VAL 154 HG23 -0.09 0.00 -0.23 -0.04 0.95 0.59 1jeeA1 GLY 155 H 0.23 0.13 0.10 -0.55 8.43 8.34 1jeeA1 GLY 155 HA2 0.17 0.30 0.19 -0.51 4.01 4.15 1jeeA1 GLY 155 HA3 0.19 -0.25 0.20 -0.51 4.01 3.63 1jeeA1 GLY 156 H 0.11 0.60 0.27 -0.55 8.43 8.86 1jeeA1 GLY 156 HA2 0.06 -0.02 0.43 -0.51 4.01 3.96 1jeeA1 GLY 156 HA3 0.08 0.16 0.44 -0.51 4.01 4.18 1jeeA1 SER 157 H 0.04 0.36 0.25 -0.55 8.46 8.57 1jeeA1 SER 157 HA 0.00 0.09 0.73 -0.75 4.49 4.56 1jeeA1 SER 157 HB2 -0.01 0.14 0.12 -0.04 3.95 4.17 1jeeA1 SER 157 HB3 0.00 -0.08 0.08 -0.04 3.93 3.89 1jeeA1 LEU 158 H -0.02 0.76 0.49 -0.55 8.37 9.06 1jeeA1 LEU 158 HA 0.04 0.31 1.10 -0.75 4.35 5.05 1jeeA1 LEU 158 HB2 -0.05 0.14 0.00 -0.04 1.64 1.70 1jeeA1 LEU 158 HB3 -0.01 -0.04 -0.16 -0.04 1.64 1.39 1jeeA1 LEU 158 HG 0.01 -0.01 -0.16 -0.04 1.64 1.45 1jeeA1 LEU 158 HD13 0.15 0.01 -0.28 -0.04 0.93 0.77 1jeeA1 LEU 158 HD23 -0.23 -0.03 -0.13 -0.04 0.89 0.45 1jeeA1 GLU 159 H 0.02 0.38 0.22 -0.55 8.60 8.67 1jeeA1 GLU 159 HA -0.00 0.10 0.71 -0.75 4.29 4.34 1jeeA1 GLU 159 HB2 0.02 0.01 0.19 -0.04 2.09 2.27 1jeeA1 GLU 159 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 1jeeA1 GLU 159 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1jeeA1 GLU 159 HG3 0.01 0.04 -0.24 -0.04 2.34 2.10 1jeeA1 ALA 160 H -0.01 0.16 0.04 -0.55 8.40 8.04 1jeeA1 ALA 160 HA -0.01 0.06 0.62 -0.75 4.34 4.25 1jeeA1 ALA 160 HB3 -0.03 0.03 -0.18 -0.04 1.41 1.20 1jeeA1 ILE 161 H -0.03 0.59 0.43 -0.55 8.25 8.69 1jeeA1 ILE 161 HA -0.03 0.10 0.80 -0.75 4.18 4.30 1jeeA1 ILE 161 HB -0.07 0.20 -0.21 -0.04 1.89 1.77 1jeeA1 ILE 161 HG12 -0.03 -0.03 -0.25 -0.04 1.49 1.15 1jeeA1 ILE 161 HG13 -0.03 -0.08 -0.30 -0.04 1.21 0.76 1jeeA1 ILE 161 HG23 -0.07 -0.02 -0.14 -0.04 0.93 0.66 1jeeA1 ILE 161 HD13 -0.06 -0.01 -0.39 -0.04 0.88 0.37 1jeeA1 GLN 162 H -0.05 0.41 0.30 -0.55 8.47 8.58 1jeeA1 GLN 162 HA -0.04 -0.03 0.40 -0.75 4.36 3.93 1jeeA1 GLN 162 HB2 -0.06 -0.01 0.06 -0.04 2.15 2.10 1jeeA1 GLN 162 HB3 -0.05 0.16 0.05 -0.04 2.02 2.14 1jeeA1 GLN 162 HG2 -0.08 0.06 -0.19 -0.04 2.40 2.14 1jeeA1 GLN 162 HG3 -0.08 -0.02 -0.15 -0.04 2.39 2.10 1jeeA1 GLN 162 HE21 -0.07 -0.08 -0.04 -0.04 6.97 6.74 1jeeA1 GLN 162 HE22 -0.08 0.07 -0.06 -0.04 7.69 7.58 1jeeA1 LEU 163 H -0.04 0.08 0.10 -0.55 8.37 7.96 1jeeA1 LEU 163 HA -0.03 0.03 0.42 -0.75 4.35 4.02 1jeeA1 LEU 163 HB2 -0.03 0.06 0.00 -0.04 1.64 1.63 1jeeA1 LEU 163 HB3 -0.01 0.06 0.12 -0.04 1.64 1.77 1jeeA1 LEU 163 HG -0.03 -0.07 0.07 -0.04 1.64 1.56 1jeeA1 LEU 163 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 1jeeA1 LEU 163 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 1jeeA1 PRO 164 HA -0.13 0.00 0.42 -0.51 4.44 4.22 1jeeA1 PRO 164 HB2 -0.16 0.05 -0.01 -0.04 2.28 2.11 1jeeA1 PRO 164 HB3 -0.12 -0.04 0.05 -0.04 2.02 1.88 1jeeA1 PRO 164 HG2 0.01 0.27 0.12 -0.04 2.03 2.39 1jeeA1 PRO 164 HG3 -0.01 -0.01 0.03 -0.04 2.03 2.00 1jeeA1 PRO 164 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 1jeeA1 PRO 164 HD3 -0.02 0.07 0.13 -0.04 3.65 3.79 1jeeA1 GLN 165 H -0.21 0.03 0.12 -0.55 8.47 7.85 1jeeA1 GLN 165 HA -0.29 0.11 0.41 -0.75 4.36 3.83 1jeeA1 GLN 165 HB2 -0.18 0.02 0.09 -0.04 2.15 2.04 1jeeA1 GLN 165 HB3 -0.22 -0.06 0.04 -0.04 2.02 1.75 1jeeA1 GLN 165 HG2 -0.23 -0.02 -0.07 -0.04 2.40 2.05 1jeeA1 GLN 165 HG3 -0.85 -0.03 -0.22 -0.04 2.39 1.25 1jeeA1 GLN 165 HE21 -0.21 0.02 -0.02 -0.04 6.97 6.72 1jeeA1 GLN 165 HE22 -0.66 0.03 -0.10 -0.04 7.69 6.92 1jeeA1 HIS 166 H -0.29 0.28 0.15 -0.55 8.41 8.00 1jeeA1 HIS 166 HA -0.13 0.09 0.79 -0.75 4.63 4.62 1jeeA1 HIS 166 HB2 -0.10 0.05 0.04 -0.04 3.26 3.21 1jeeA1 HIS 166 HB3 -0.06 -0.00 -0.02 -0.04 3.20 3.07 1jeeA1 HIS 166 HD2 -0.06 0.04 -0.10 -0.04 6.97 6.80 1jeeA1 HIS 166 HE1 -0.03 -0.05 -0.11 -0.04 7.75 7.52 1jeeA1 TYR 167 H 0.12 0.13 0.10 -0.55 8.29 8.10 1jeeA1 TYR 167 HA 0.01 0.26 0.92 -0.75 4.56 4.99 1jeeA1 TYR 167 HB2 -0.00 -0.01 0.03 -0.04 3.06 3.03 1jeeA1 TYR 167 HB3 -0.02 0.01 0.12 -0.04 2.98 3.05 1jeeA1 TYR 167 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.08 1jeeA1 TYR 167 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.73 1jeeA1 ASP 168 H 0.06 0.05 -0.05 -0.55 8.40 7.92 1jeeA1 ASP 168 HA -0.15 0.18 0.92 -0.75 4.63 4.82 1jeeA1 ASP 168 HB2 -0.69 0.01 0.00 -0.04 2.71 1.99 1jeeA1 ASP 168 HB3 -0.10 0.02 -0.00 -0.04 2.70 2.58 1jeeA1 TYR 169 H -0.28 0.14 0.10 -0.55 8.29 7.70 1jeeA1 TYR 169 HA -0.00 0.01 0.30 -0.75 4.56 4.11 1jeeA1 TYR 169 HB2 -0.08 0.18 -0.10 -0.04 3.06 3.03 1jeeA1 TYR 169 HB3 -0.05 -0.06 0.10 -0.04 2.98 2.93 1jeeA1 TYR 169 HD2 -0.06 0.04 -0.11 -0.04 7.15 6.98 1jeeA1 TYR 169 HE2 -0.01 0.00 -0.09 -0.04 6.85 6.71 1jeeA1 PRO 170 HA 0.03 0.14 0.24 -0.51 4.44 4.34 1jeeA1 PRO 170 HB2 0.03 -0.03 -0.02 -0.04 2.28 2.22 1jeeA1 PRO 170 HB3 0.02 0.07 -0.00 -0.04 2.02 2.06 1jeeA1 PRO 170 HG2 0.04 0.05 -0.03 -0.04 2.03 2.04 1jeeA1 PRO 170 HG3 0.04 0.12 -0.24 -0.04 2.03 1.90 1jeeA1 PRO 170 HD2 0.04 0.05 0.05 -0.04 3.68 3.77 1jeeA1 PRO 170 HD3 -0.00 -0.05 -0.35 -0.04 3.65 3.21 1jeeA1 GLY 171 H 0.05 0.03 -0.28 -0.55 8.43 7.67 1jeeA1 GLY 171 HA2 0.02 0.11 0.38 -0.51 4.01 4.01 1jeeA1 GLY 171 HA3 0.02 -0.01 0.25 -0.51 4.01 3.76 1jeeA1 LEU 172 H 0.05 0.11 -0.27 -0.55 8.37 7.72 1jeeA1 LEU 172 HA -0.00 0.22 0.55 -0.75 4.35 4.37 1jeeA1 LEU 172 HB2 -0.01 0.04 0.06 -0.04 1.64 1.68 1jeeA1 LEU 172 HB3 -0.08 -0.10 0.04 -0.04 1.64 1.46 1jeeA1 LEU 172 HG -0.10 0.10 -0.05 -0.04 1.64 1.55 1jeeA1 LEU 172 HD13 0.02 -0.06 -0.09 -0.04 0.93 0.77 1jeeA1 LEU 172 HD23 -0.17 -0.01 -0.06 -0.04 0.89 0.61 1jeeA1 ARG 173 H 0.01 0.33 -0.20 -0.55 8.46 8.04 1jeeA1 ARG 173 HA -0.04 0.20 0.69 -0.75 4.34 4.44 1jeeA1 ARG 173 HB2 -0.03 0.02 0.13 -0.04 1.90 1.98 1jeeA1 ARG 173 HB3 -0.07 0.01 0.06 -0.04 1.80 1.76 1jeeA1 ARG 173 HG2 -0.21 -0.06 -0.12 -0.04 1.67 1.24 1jeeA1 ARG 173 HG3 -0.07 -0.10 -0.11 -0.04 1.67 1.34 1jeeA1 ARG 173 HD2 -0.02 0.13 -0.15 -0.04 3.22 3.14 1jeeA1 ARG 173 HD3 -0.15 -0.03 -0.07 -0.04 3.22 2.93 1jeeA1 LYS 174 H 0.05 0.38 0.01 -0.55 8.42 8.30 1jeeA1 LYS 174 HA 0.02 -0.03 0.39 -0.75 4.32 3.96 1jeeA1 LYS 174 HB2 0.06 0.01 0.05 -0.04 1.87 1.95 1jeeA1 LYS 174 HB3 -0.02 -0.06 -0.07 -0.04 1.79 1.60 1jeeA1 LYS 174 HG2 0.11 0.10 0.04 -0.04 1.46 1.67 1jeeA1 LYS 174 HG3 0.17 0.00 -0.01 -0.04 1.46 1.58 1jeeA1 LYS 174 HD2 0.00 -0.11 -0.06 -0.04 1.69 1.49 1jeeA1 LYS 174 HD3 0.03 0.02 -0.14 -0.04 1.68 1.55 1jeeA1 LYS 174 HE2 0.08 0.17 0.07 -0.04 2.99 3.27 1jeeA1 LYS 174 HE3 0.16 -0.05 -0.01 -0.04 2.99 3.05 1jeeA1 THR 175 H 0.00 0.02 0.21 -0.55 8.28 7.96 1jeeA1 THR 175 HA 0.08 0.22 0.59 -0.75 4.39 4.53 1jeeA1 THR 175 HB -0.08 0.07 0.19 -0.04 4.32 4.45 1jeeA1 THR 175 HG23 -0.02 0.03 0.08 -0.04 1.22 1.28 1jeeA1 PRO 176 HA -0.24 0.16 0.39 -0.51 4.44 4.24 1jeeA1 PRO 176 HB2 -0.28 -0.04 0.08 -0.04 2.28 2.00 1jeeA1 PRO 176 HB3 -0.40 0.32 -0.10 -0.04 2.02 1.80 1jeeA1 PRO 176 HG2 -0.64 -0.05 -0.24 -0.04 2.03 1.05 1jeeA1 PRO 176 HG3 -2.30 0.09 -0.05 -0.04 2.03 -0.27 1jeeA1 PRO 176 HD2 -0.27 0.14 0.21 -0.04 3.68 3.72 1jeeA1 PRO 176 HD3 -0.38 0.17 0.18 -0.04 3.65 3.57 1jeeA1 ALA 177 H -0.14 0.12 -0.12 -0.55 8.40 7.71 1jeeA1 ALA 177 HA -0.10 0.12 0.40 -0.75 4.34 4.01 1jeeA1 ALA 177 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.36 1jeeA1 GLN 178 H -0.09 0.01 -0.22 -0.55 8.47 7.63 1jeeA1 GLN 178 HA -0.11 0.02 0.40 -0.75 4.36 3.92 1jeeA1 GLN 178 HB2 -0.06 -0.03 0.17 -0.04 2.15 2.19 1jeeA1 GLN 178 HB3 -0.07 0.05 0.01 -0.04 2.02 1.97 1jeeA1 GLN 178 HG2 -0.05 0.04 0.04 -0.04 2.40 2.38 1jeeA1 GLN 178 HG3 -0.06 -0.09 0.06 -0.04 2.39 2.26 1jeeA1 GLN 178 HE21 -0.02 0.07 0.02 -0.04 6.97 7.01 1jeeA1 GLN 178 HE22 -0.03 -0.02 0.02 -0.04 7.69 7.62 1jeeA1 LEU 179 H -0.15 0.70 -0.14 -0.55 8.37 8.23 1jeeA1 LEU 179 HA -0.53 -0.02 0.39 -0.75 4.35 3.43 1jeeA1 LEU 179 HB2 -0.13 0.05 0.02 -0.04 1.64 1.55 1jeeA1 LEU 179 HB3 -0.52 0.26 -0.01 -0.04 1.64 1.32 1jeeA1 LEU 179 HG -0.14 -0.05 -0.10 -0.04 1.64 1.32 1jeeA1 LEU 179 HD13 -0.18 0.00 -0.10 -0.04 0.93 0.61 1jeeA1 LEU 179 HD23 -0.88 -0.03 -0.07 -0.04 0.89 -0.13 1jeeA1 ARG 180 H -0.25 0.63 -0.09 -0.55 8.46 8.19 1jeeA1 ARG 180 HA -0.17 0.07 0.37 -0.75 4.34 3.85 1jeeA1 ARG 180 HB2 -0.11 0.08 0.19 -0.04 1.90 2.02 1jeeA1 ARG 180 HB3 -0.05 -0.08 0.03 -0.04 1.80 1.66 1jeeA1 ARG 180 HG2 0.02 0.02 0.02 -0.04 1.67 1.69 1jeeA1 ARG 180 HG3 -0.07 0.10 -0.10 -0.04 1.67 1.57 1jeeA1 ARG 180 HD2 -0.08 -0.05 -0.16 -0.04 3.22 2.88 1jeeA1 ARG 180 HD3 -0.03 -0.12 -0.01 -0.04 3.22 3.02 1jeeA1 LEU 181 H -0.18 0.46 -0.22 -0.55 8.37 7.88 1jeeA1 LEU 181 HA -0.09 -0.02 0.42 -0.75 4.35 3.91 1jeeA1 LEU 181 HB2 -0.13 0.14 0.19 -0.04 1.64 1.80 1jeeA1 LEU 181 HB3 -0.10 -0.06 -0.01 -0.04 1.64 1.42 1jeeA1 LEU 181 HG -0.08 0.10 0.04 -0.04 1.64 1.66 1jeeA1 LEU 181 HD13 -0.06 -0.03 -0.02 -0.04 0.93 0.78 1jeeA1 LEU 181 HD23 -0.05 -0.02 0.03 -0.04 0.89 0.81 1jeeA1 GLU 182 H -0.33 0.57 -0.17 -0.55 8.60 8.12 1jeeA1 GLU 182 HA -0.24 -0.06 0.43 -0.75 4.29 3.66 1jeeA1 GLU 182 HB2 -0.86 0.29 0.24 -0.04 2.09 1.73 1jeeA1 GLU 182 HB3 -0.77 -0.08 -0.03 -0.04 1.99 1.07 1jeeA1 GLU 182 HG2 -0.27 0.35 0.11 -0.04 2.34 2.49 1jeeA1 GLU 182 HG3 -0.39 -0.07 -0.03 -0.04 2.34 1.81 1jeeA1 PHE 183 H -0.46 0.65 -0.06 -0.55 8.34 7.92 1jeeA1 PHE 183 HA -0.45 -0.01 0.36 -0.75 4.62 3.76 1jeeA1 PHE 183 HB2 -0.05 0.13 0.13 -0.04 3.15 3.32 1jeeA1 PHE 183 HB3 0.11 0.11 0.04 -0.04 3.06 3.29 1jeeA1 PHE 183 HD2 -0.20 0.03 -0.12 -0.04 7.28 6.94 1jeeA1 PHE 183 HE2 -0.14 -0.03 -0.27 -0.04 7.38 6.91 1jeeA1 PHE 183 HZ -0.07 -0.07 -0.20 -0.04 7.32 6.93 1jeeA1 GLN 184 H -0.03 0.55 -0.20 -0.55 8.47 8.24 1jeeA1 GLN 184 HA 0.04 0.02 0.48 -0.75 4.36 4.15 1jeeA1 GLN 184 HB2 -0.04 0.07 0.23 -0.04 2.15 2.36 1jeeA1 GLN 184 HB3 -0.01 -0.09 0.02 -0.04 2.02 1.91 1jeeA1 GLN 184 HG2 0.04 -0.04 0.02 -0.04 2.40 2.37 1jeeA1 GLN 184 HG3 0.02 0.38 0.11 -0.04 2.39 2.86 1jeeA1 GLN 184 HE21 -0.01 -0.08 -0.06 -0.04 6.97 6.78 1jeeA1 GLN 184 HE22 0.00 0.07 -0.09 -0.04 7.69 7.64 1jeeA1 SER 185 H -0.10 0.73 0.08 -0.55 8.46 8.63 1jeeA1 SER 185 HA -0.05 -0.05 0.34 -0.75 4.49 3.97 1jeeA1 SER 185 HB2 -0.07 -0.10 0.10 -0.04 3.95 3.84 1jeeA1 SER 185 HB3 -0.09 0.02 0.15 -0.04 3.93 3.98 1jeeA1 ARG 186 H -0.21 0.22 -0.92 -0.55 8.46 7.00 1jeeA1 ARG 186 HA -0.13 0.05 0.70 -0.75 4.34 4.22 1jeeA1 ARG 186 HB2 -1.06 0.12 0.05 -0.04 1.90 0.97 1jeeA1 ARG 186 HB3 -0.89 -0.06 0.06 -0.04 1.80 0.87 1jeeA1 ARG 186 HG2 -0.31 -0.08 -0.06 -0.04 1.67 1.18 1jeeA1 ARG 186 HG3 -0.41 0.14 -0.05 -0.04 1.67 1.31 1jeeA1 ARG 186 HD2 -1.22 0.03 -0.12 -0.04 3.22 1.87 1jeeA1 ARG 186 HD3 -1.33 -0.01 -0.07 -0.04 3.22 1.77 1jeeA1 GLN 187 H -0.01 0.70 0.00 -0.55 8.47 8.62 1jeeA1 GLN 187 HA 0.09 -0.03 0.34 -0.75 4.36 4.01 1jeeA1 GLN 187 HB2 0.13 0.26 0.13 -0.04 2.15 2.63 1jeeA1 GLN 187 HB3 0.10 -0.12 0.25 -0.04 2.02 2.21 1jeeA1 GLN 187 HG2 0.04 -0.04 0.02 -0.04 2.40 2.39 1jeeA1 GLN 187 HG3 0.03 0.08 -0.24 -0.04 2.39 2.22 1jeeA1 GLN 187 HE21 0.03 -0.07 0.01 -0.04 6.97 6.90 1jeeA1 GLN 187 HE22 0.04 -0.01 0.01 -0.04 7.69 7.69 1jeeA1 TRP 188 H 0.24 0.82 0.04 -0.55 7.97 8.52 1jeeA1 TRP 188 HA -0.05 0.07 0.75 -0.75 4.62 4.64 1jeeA1 TRP 188 HB2 -0.01 0.03 0.19 -0.04 3.23 3.40 1jeeA1 TRP 188 HB3 -0.23 -0.04 -0.07 -0.04 3.23 2.85 1jeeA1 TRP 188 HD1 -0.01 0.16 -0.53 -0.04 7.22 6.79 1jeeA1 TRP 188 HE1 0.01 0.03 -0.02 -0.04 10.20 10.18 1jeeA1 TRP 188 HE3 -0.52 -0.03 -0.14 -0.04 7.59 6.87 1jeeA1 TRP 188 HZ2 0.05 0.09 -0.18 -0.04 7.44 7.35 1jeeA1 TRP 188 HZ3 0.05 -0.03 -0.21 -0.04 7.13 6.90 1jeeA1 TRP 188 HH2 0.12 -0.07 -0.56 -0.04 7.19 6.64 1jeeA1 ASP 189 H 0.07 0.19 0.15 -0.55 8.40 8.25 1jeeA1 ASP 189 HA 0.08 0.24 0.82 -0.75 4.63 5.02 1jeeA1 ASP 189 HB2 0.04 -0.01 0.12 -0.04 2.71 2.82 1jeeA1 ASP 189 HB3 0.06 -0.01 -0.07 -0.04 2.70 2.65 1jeeA1 ARG 190 H -0.06 0.11 0.04 -0.55 8.46 8.00 1jeeA1 ARG 190 HA 0.01 0.15 0.77 -0.75 4.34 4.51 1jeeA1 ARG 190 HB2 -0.13 -0.01 0.24 -0.04 1.90 1.96 1jeeA1 ARG 190 HB3 -0.14 0.05 -0.01 -0.04 1.80 1.66 1jeeA1 ARG 190 HG2 0.05 0.03 0.02 -0.04 1.67 1.72 1jeeA1 ARG 190 HG3 -0.00 -0.11 -0.30 -0.04 1.67 1.22 1jeeA1 ARG 190 HD2 -0.00 -0.11 0.01 -0.04 3.22 3.08 1jeeA1 ARG 190 HD3 -0.06 0.08 0.10 -0.04 3.22 3.31 1jeeA1 VAL 191 H -0.02 0.18 0.07 -0.55 8.24 7.92 1jeeA1 VAL 191 HA -0.30 0.27 0.88 -0.75 4.13 4.23 1jeeA1 VAL 191 HB -0.29 0.02 0.01 -0.04 2.12 1.81 1jeeA1 VAL 191 HG13 -0.37 -0.01 -0.39 -0.04 0.97 0.16 1jeeA1 VAL 191 HG23 -0.64 -0.01 -0.38 -0.04 0.95 -0.13 1jeeA1 VAL 192 H -0.15 0.81 0.14 -0.55 8.24 8.49 1jeeA1 VAL 192 HA 0.12 0.19 1.01 -0.75 4.13 4.70 1jeeA1 VAL 192 HB -0.09 0.01 -0.15 -0.04 2.12 1.85 1jeeA1 VAL 192 HG13 -0.08 0.02 -0.13 -0.04 0.97 0.74 1jeeA1 VAL 192 HG23 0.12 -0.04 -0.36 -0.04 0.95 0.62 1jeeA1 ALA 193 H 0.19 0.78 0.35 -0.55 8.40 9.18 1jeeA1 ALA 193 HA 0.14 0.21 0.80 -0.75 4.34 4.74 1jeeA1 ALA 193 HB3 0.23 0.01 0.07 -0.04 1.41 1.68 1jeeA1 PHE 194 H 0.23 0.63 0.36 -0.55 8.34 9.00 1jeeA1 PHE 194 HA -0.03 0.06 0.98 -0.75 4.62 4.87 1jeeA1 PHE 194 HB2 -0.02 0.04 -0.03 -0.04 3.15 3.09 1jeeA1 PHE 194 HB3 -0.04 -0.01 0.18 -0.04 3.06 3.15 1jeeA1 PHE 194 HD2 -0.09 -0.04 -0.04 -0.04 7.28 7.07 1jeeA1 PHE 194 HE2 -0.06 -0.09 -0.07 -0.04 7.38 7.11 1jeeA1 PHE 194 HZ 0.17 -0.13 -0.02 -0.04 7.32 7.30 1jeeA1 GLN 195 H -0.20 0.14 0.10 -0.55 8.47 7.97 1jeeA1 GLN 195 HA -0.21 0.27 0.55 -0.75 4.36 4.21 1jeeA1 GLN 195 HB2 0.16 0.10 0.05 -0.04 2.15 2.41 1jeeA1 GLN 195 HB3 0.11 0.03 0.11 -0.04 2.02 2.22 1jeeA1 GLN 195 HG2 0.17 -0.04 -0.07 -0.04 2.40 2.42 1jeeA1 GLN 195 HG3 -0.30 -0.08 -0.35 -0.04 2.39 1.62 1jeeA1 GLN 195 HE21 -0.16 0.03 -0.09 -0.04 6.97 6.71 1jeeA1 GLN 195 HE22 -0.14 -0.12 -0.15 -0.04 7.69 7.24 1jeeA1 THR 196 H -0.33 0.28 0.19 -0.55 8.28 7.87 1jeeA1 THR 196 HA -0.34 -0.02 0.30 -0.75 4.39 3.57 1jeeA1 THR 196 HB -0.76 0.27 -0.00 -0.04 4.32 3.78 1jeeA1 THR 196 HG23 -0.33 0.02 -0.23 -0.04 1.22 0.64 1jeeA1 ARG 197 H -0.11 0.06 0.20 -0.55 8.46 8.05 1jeeA1 ARG 197 HA -0.03 0.26 0.80 -0.75 4.34 4.62 1jeeA1 ARG 197 HB2 -0.02 0.01 0.17 -0.04 1.90 2.02 1jeeA1 ARG 197 HB3 -0.05 0.02 0.05 -0.04 1.80 1.78 1jeeA1 ARG 197 HG2 -0.09 -0.07 -0.07 -0.04 1.67 1.40 1jeeA1 ARG 197 HG3 -0.05 0.06 -0.03 -0.04 1.67 1.61 1jeeA1 ARG 197 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.13 1jeeA1 ARG 197 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.09 1jeeA1 ASN 198 H -0.04 -0.01 0.15 -0.55 8.53 8.09 1jeeA1 ASN 198 HA -0.01 0.24 0.92 -0.75 4.76 5.15 1jeeA1 ASN 198 HB2 -0.04 -0.09 0.04 -0.04 2.88 2.75 1jeeA1 ASN 198 HB3 -0.01 0.16 0.10 -0.04 2.79 3.00 1jeeA1 ASN 198 HD21 0.03 -0.00 0.00 -0.04 7.03 7.02 1jeeA1 ASN 198 HD22 0.02 0.07 0.15 -0.04 7.74 7.94 1jeeA1 PRO 199 HA -0.22 0.08 0.49 -0.51 4.44 4.28 1jeeA1 PRO 199 HB2 -0.29 0.08 -0.08 -0.04 2.28 1.95 1jeeA1 PRO 199 HB3 -0.19 0.05 0.02 -0.04 2.02 1.85 1jeeA1 PRO 199 HG2 -0.08 -0.02 0.02 -0.04 2.03 1.90 1jeeA1 PRO 199 HG3 -0.00 0.10 0.01 -0.04 2.03 2.10 1jeeA1 PRO 199 HD2 -0.00 0.04 0.23 -0.04 3.68 3.91 1jeeA1 PRO 199 HD3 -0.05 0.16 0.12 -0.04 3.65 3.83 1jeeA1 MET 200 H -0.06 0.15 0.09 -0.55 8.47 8.10 1jeeA1 MET 200 HA -0.46 0.05 0.68 -0.75 4.52 4.04 1jeeA1 MET 200 HB2 0.07 0.02 0.06 -0.04 2.15 2.26 1jeeA1 MET 200 HB3 -0.01 0.03 -0.07 -0.04 2.03 1.94 1jeeA1 MET 200 HG2 0.12 -0.04 -0.06 -0.04 2.63 2.60 1jeeA1 MET 200 HG3 0.16 0.04 -0.10 -0.04 2.56 2.62 1jeeA1 MET 200 HE3 -0.05 -0.01 -0.17 -0.04 2.10 1.83 1jeeA1 HIS 201 H 0.13 0.03 0.17 -0.55 8.41 8.19 1jeeA1 HIS 201 HA -0.05 0.21 0.86 -0.75 4.63 4.89 1jeeA1 HIS 201 HB2 -0.20 -0.14 0.10 -0.04 3.26 2.99 1jeeA1 HIS 201 HB3 -0.69 0.23 0.27 -0.04 3.20 2.97 1jeeA1 HIS 201 HD2 0.12 -0.06 -0.04 -0.04 6.97 6.95 1jeeA1 HIS 201 HE1 0.10 0.04 -0.15 -0.04 7.75 7.69 1jeeA1 ARG 202 H -0.14 0.55 0.33 -0.55 8.46 8.64 1jeeA1 ARG 202 HA 0.03 0.06 0.37 -0.75 4.34 4.05 1jeeA1 ARG 202 HB2 -0.17 0.34 0.15 -0.04 1.90 2.19 1jeeA1 ARG 202 HB3 -0.29 -0.05 -0.03 -0.04 1.80 1.39 1jeeA1 ARG 202 HG2 -0.49 -0.15 -0.04 -0.04 1.67 0.96 1jeeA1 ARG 202 HG3 -0.30 0.00 -0.24 -0.04 1.67 1.09 1jeeA1 ARG 202 HD2 0.04 0.03 -0.03 -0.04 3.22 3.22 1jeeA1 ARG 202 HD3 -0.11 -0.09 0.00 -0.04 3.22 2.99 1jeeA1 ALA 203 H -0.41 0.16 -0.14 -0.55 8.40 7.46 1jeeA1 ALA 203 HA -0.95 0.07 0.30 -0.75 4.34 3.01 1jeeA1 ALA 203 HB3 -0.30 0.01 0.03 -0.04 1.41 1.10 1jeeA1 HIS 204 H -0.16 0.08 -0.20 -0.55 8.41 7.58 1jeeA1 HIS 204 HA -0.26 0.02 0.40 -0.75 4.63 4.03 1jeeA1 HIS 204 HB2 -0.10 0.11 0.10 -0.04 3.26 3.33 1jeeA1 HIS 204 HB3 -0.21 0.06 0.02 -0.04 3.20 3.03 1jeeA1 HIS 204 HD2 0.34 0.04 -0.00 -0.04 6.97 7.31 1jeeA1 HIS 204 HE1 0.16 0.05 0.03 -0.04 7.75 7.95 1jeeA1 ARG 205 H -0.08 0.42 -0.18 -0.55 8.46 8.08 1jeeA1 ARG 205 HA -0.17 0.04 0.32 -0.75 4.34 3.78 1jeeA1 ARG 205 HB2 -0.06 -0.02 -0.00 -0.04 1.90 1.78 1jeeA1 ARG 205 HB3 -0.07 0.07 0.10 -0.04 1.80 1.85 1jeeA1 ARG 205 HG2 -0.76 -0.02 -0.05 -0.04 1.67 0.80 1jeeA1 ARG 205 HG3 -0.30 0.03 -0.08 -0.04 1.67 1.29 1jeeA1 ARG 205 HD2 -0.04 -0.03 -0.08 -0.04 3.22 3.02 1jeeA1 ARG 205 HD3 -0.24 -0.06 -0.39 -0.04 3.22 2.50 1jeeA1 GLU 206 H -0.23 0.55 -0.15 -0.55 8.60 8.23 1jeeA1 GLU 206 HA -0.13 0.05 0.39 -0.75 4.29 3.85 1jeeA1 GLU 206 HB2 -0.25 0.11 0.15 -0.04 2.09 2.06 1jeeA1 GLU 206 HB3 -0.08 -0.04 -0.07 -0.04 1.99 1.76 1jeeA1 GLU 206 HG2 0.10 -0.12 0.03 -0.04 2.34 2.30 1jeeA1 GLU 206 HG3 0.01 0.03 0.04 -0.04 2.34 2.37 1jeeA1 LEU 207 H -0.29 0.63 -0.07 -0.55 8.37 8.09 1jeeA1 LEU 207 HA -0.47 -0.03 0.37 -0.75 4.35 3.47 1jeeA1 LEU 207 HB2 -0.38 0.04 0.07 -0.04 1.64 1.33 1jeeA1 LEU 207 HB3 -0.45 0.10 0.17 -0.04 1.64 1.42 1jeeA1 LEU 207 HG -1.17 -0.03 -0.00 -0.04 1.64 0.39 1jeeA1 LEU 207 HD13 -0.18 -0.04 -0.04 -0.04 0.93 0.63 1jeeA1 LEU 207 HD23 -0.63 -0.00 -0.27 -0.04 0.89 -0.06 1jeeA1 THR 208 H -0.35 0.77 -0.08 -0.55 8.28 8.07 1jeeA1 THR 208 HA -0.23 -0.00 0.37 -0.75 4.39 3.78 1jeeA1 THR 208 HB -0.06 -0.00 -0.05 -0.04 4.32 4.16 1jeeA1 THR 208 HG23 -0.75 -0.01 -0.03 -0.04 1.22 0.38 1jeeA1 VAL 209 H -0.13 0.53 -0.15 -0.55 8.24 7.93 1jeeA1 VAL 209 HA -0.00 0.08 0.49 -0.75 4.13 3.94 1jeeA1 VAL 209 HB -0.10 0.04 0.15 -0.04 2.12 2.16 1jeeA1 VAL 209 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.77 1jeeA1 VAL 209 HG23 -0.21 0.05 0.04 -0.04 0.95 0.79 1jeeA1 ARG 210 H -0.04 0.70 -0.04 -0.55 8.46 8.53 1jeeA1 ARG 210 HA 0.04 0.02 0.45 -0.75 4.34 4.09 1jeeA1 ARG 210 HB2 0.13 0.13 0.18 -0.04 1.90 2.30 1jeeA1 ARG 210 HB3 0.23 -0.06 0.02 -0.04 1.80 1.95 1jeeA1 ARG 210 HG2 0.07 -0.03 0.05 -0.04 1.67 1.71 1jeeA1 ARG 210 HG3 0.01 0.08 0.09 -0.04 1.67 1.81 1jeeA1 ARG 210 HD2 0.01 -0.04 -0.26 -0.04 3.22 2.89 1jeeA1 ARG 210 HD3 0.20 -0.06 -0.03 -0.04 3.22 3.29 1jeeA1 ALA 211 H 0.11 0.50 -0.22 -0.55 8.40 8.24 1jeeA1 ALA 211 HA 0.19 -0.03 0.32 -0.75 4.34 4.06 1jeeA1 ALA 211 HB3 0.19 0.04 0.03 -0.04 1.41 1.62 1jeeA1 ALA 212 H -0.00 0.43 -0.29 -0.55 8.40 7.99 1jeeA1 ALA 212 HA -0.10 0.03 0.31 -0.75 4.34 3.83 1jeeA1 ALA 212 HB3 -0.06 0.05 0.14 -0.04 1.41 1.50 1jeeA1 ARG 213 H -0.01 0.53 -0.23 -0.55 8.46 8.19 1jeeA1 ARG 213 HA -0.05 0.04 0.51 -0.75 4.34 4.09 1jeeA1 ARG 213 HB2 -0.01 0.08 0.14 -0.04 1.90 2.07 1jeeA1 ARG 213 HB3 -0.00 0.01 0.14 -0.04 1.80 1.90 1jeeA1 ARG 213 HG2 -0.02 -0.02 -0.02 -0.04 1.67 1.58 1jeeA1 ARG 213 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.65 1jeeA1 ARG 213 HD2 -0.01 -0.00 -0.01 -0.04 3.22 3.16 1jeeA1 ARG 213 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.14 1jeeA1 GLU 214 H 0.00 0.78 0.10 -0.55 8.60 8.93 1jeeA1 GLU 214 HA -0.03 -0.01 0.40 -0.75 4.29 3.89 1jeeA1 GLU 214 HB2 -0.02 0.02 0.08 -0.04 2.09 2.13 1jeeA1 GLU 214 HB3 -0.04 -0.06 0.02 -0.04 1.99 1.86 1jeeA1 GLU 214 HG2 0.05 0.41 -0.13 -0.04 2.34 2.63 1jeeA1 GLU 214 HG3 -0.07 -0.09 -0.08 -0.04 2.34 2.06 1jeeA1 ALA 215 H -0.07 0.67 -0.11 -0.55 8.40 8.35 1jeeA1 ALA 215 HA -0.08 0.07 0.49 -0.75 4.34 4.06 1jeeA1 ALA 215 HB3 -0.44 -0.02 -0.05 -0.04 1.41 0.86 1jeeA1 ASN 216 H -0.10 0.23 -0.56 -0.55 8.53 7.55 1jeeA1 ASN 216 HA -0.10 0.02 0.34 -0.75 4.76 4.26 1jeeA1 ASN 216 HB2 -0.07 0.04 -0.51 -0.04 2.88 2.30 1jeeA1 ASN 216 HB3 -0.08 -0.07 0.31 -0.04 2.79 2.92 1jeeA1 ASN 216 HD21 -0.03 -0.10 0.01 -0.04 7.03 6.87 1jeeA1 ASN 216 HD22 -0.04 0.06 -0.07 -0.04 7.74 7.65 1jeeA1 ALA 217 H -0.19 0.48 0.02 -0.55 8.40 8.17 1jeeA1 ALA 217 HA -0.25 0.15 0.82 -0.75 4.34 4.31 1jeeA1 ALA 217 HB3 -0.32 -0.01 -0.44 -0.04 1.41 0.61 1jeeA1 LYS 218 H -0.48 0.56 0.30 -0.55 8.42 8.24 1jeeA1 LYS 218 HA -0.51 0.12 0.65 -0.75 4.32 3.83 1jeeA1 LYS 218 HB2 -1.24 -0.01 0.16 -0.04 1.87 0.74 1jeeA1 LYS 218 HB3 -1.84 0.08 0.08 -0.04 1.79 0.06 1jeeA1 LYS 218 HG2 -0.98 -0.05 0.10 -0.04 1.46 0.49 1jeeA1 LYS 218 HG3 -3.29 -0.00 0.04 -0.04 1.46 -1.83 1jeeA1 LYS 218 HD2 -0.84 0.08 0.14 -0.04 1.69 1.04 1jeeA1 LYS 218 HD3 -0.54 -0.04 0.12 -0.04 1.68 1.18 1jeeA1 LYS 218 HE2 -0.19 0.03 0.06 -0.04 2.99 2.85 1jeeA1 LYS 218 HE3 -0.15 0.00 0.05 -0.04 2.99 2.86 1jeeA1 VAL 219 H -0.32 0.77 0.40 -0.55 8.24 8.54 1jeeA1 VAL 219 HA -0.11 0.24 0.92 -0.75 4.13 4.43 1jeeA1 VAL 219 HB -0.16 -0.02 0.07 -0.04 2.12 1.96 1jeeA1 VAL 219 HG13 -0.12 -0.04 -0.22 -0.04 0.97 0.54 1jeeA1 VAL 219 HG23 -0.01 0.02 -0.08 -0.04 0.95 0.83 1jeeA1 LEU 220 H 0.01 0.59 0.17 -0.55 8.37 8.60 1jeeA1 LEU 220 HA 0.21 0.24 1.00 -0.75 4.35 5.04 1jeeA1 LEU 220 HB2 0.15 0.06 -0.19 -0.04 1.64 1.62 1jeeA1 LEU 220 HB3 0.08 -0.05 -0.09 -0.04 1.64 1.53 1jeeA1 LEU 220 HG 0.11 -0.11 -0.54 -0.04 1.64 1.06 1jeeA1 LEU 220 HD13 0.31 0.06 -0.22 -0.04 0.93 1.04 1jeeA1 LEU 220 HD23 -0.07 -0.00 -0.16 -0.04 0.89 0.62 1jeeA1 ILE 221 H 0.04 0.56 0.20 -0.55 8.25 8.51 1jeeA1 ILE 221 HA 0.09 0.02 0.65 -0.75 4.18 4.17 1jeeA1 ILE 221 HB -0.11 -0.04 0.20 -0.04 1.89 1.90 1jeeA1 ILE 221 HG12 -0.18 0.09 -0.04 -0.04 1.49 1.31 1jeeA1 ILE 221 HG13 -0.20 -0.02 -0.07 -0.04 1.21 0.88 1jeeA1 ILE 221 HG23 -0.19 -0.02 -0.06 -0.04 0.93 0.62 1jeeA1 ILE 221 HD13 -0.17 -0.01 -0.15 -0.04 0.88 0.51 1jeeA1 HIS 222 H 0.08 0.41 0.21 -0.55 8.41 8.58 1jeeA1 HIS 222 HA -0.11 0.47 0.98 -0.75 4.63 5.21 1jeeA1 HIS 222 HB2 -0.00 -0.00 -0.14 -0.04 3.26 3.08 1jeeA1 HIS 222 HB3 -0.09 -0.11 0.09 -0.04 3.20 3.04 1jeeA1 HIS 222 HD2 -0.14 0.26 -0.13 -0.04 6.97 6.92 1jeeA1 HIS 222 HE1 -1.14 -0.01 -0.11 -0.04 7.75 6.44 1jeeA1 PRO 223 HA -0.31 -0.01 0.57 -0.51 4.44 4.18 1jeeA1 PRO 223 HB2 -0.11 0.06 -0.15 -0.04 2.28 2.03 1jeeA1 PRO 223 HB3 -0.79 -0.04 -0.05 -0.04 2.02 1.10 1jeeA1 PRO 223 HG2 -0.19 -0.05 -0.08 -0.04 2.03 1.67 1jeeA1 PRO 223 HG3 -0.46 -0.01 -0.11 -0.04 2.03 1.40 1jeeA1 PRO 223 HD2 -0.14 0.53 0.10 -0.04 3.68 4.12 1jeeA1 PRO 223 HD3 -0.29 0.01 -0.43 -0.04 3.65 2.90 1jeeA1 VAL 224 H -0.20 0.52 0.38 -0.55 8.24 8.39 1jeeA1 VAL 224 HA -0.25 0.27 0.86 -0.75 4.13 4.26 1jeeA1 VAL 224 HB -0.12 -0.01 0.23 -0.04 2.12 2.19 1jeeA1 VAL 224 HG13 -0.09 -0.02 -0.03 -0.04 0.97 0.78 1jeeA1 VAL 224 HG23 -0.27 -0.02 0.08 -0.04 0.95 0.70 1jeeA1 VAL 225 H -0.19 0.57 0.25 -0.55 8.24 8.32 1jeeA1 VAL 225 HA -0.06 0.14 0.78 -0.75 4.13 4.24 1jeeA1 VAL 225 HB -0.58 -0.06 0.06 -0.04 2.12 1.50 1jeeA1 VAL 225 HG13 -0.14 0.02 -0.32 -0.04 0.97 0.49 1jeeA1 VAL 225 HG23 -0.28 0.02 -0.31 -0.04 0.95 0.35 1jeeA1 GLY 226 H -0.09 0.09 0.03 -0.55 8.43 7.92 1jeeA1 GLY 226 HA2 -0.04 0.13 0.57 -0.51 4.01 4.16 1jeeA1 GLY 226 HA3 -0.03 0.17 0.02 -0.51 4.01 3.65 1jeeA1 LEU 227 H 0.01 0.40 0.21 -0.55 8.37 8.44 1jeeA1 LEU 227 HA 0.05 0.09 0.55 -0.75 4.35 4.29 1jeeA1 LEU 227 HB2 0.05 0.04 -0.39 -0.04 1.64 1.30 1jeeA1 LEU 227 HB3 0.03 -0.08 0.06 -0.04 1.64 1.61 1jeeA1 LEU 227 HG 0.05 0.02 0.04 -0.04 1.64 1.71 1jeeA1 LEU 227 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.85 1jeeA1 LEU 227 HD23 -0.01 0.05 -0.13 -0.04 0.89 0.76 1jeeA1 THR 228 H 0.03 0.17 -0.03 -0.55 8.28 7.91 1jeeA1 THR 228 HA 0.02 0.11 0.89 -0.75 4.39 4.66 1jeeA1 THR 228 HB -0.00 -0.16 0.19 -0.04 4.32 4.31 1jeeA1 THR 228 HG23 -0.00 0.01 -0.19 -0.04 1.22 0.99 1jeeA1 LYS 229 H 0.00 0.09 0.08 -0.55 8.42 8.03 1jeeA1 LYS 229 HA -0.00 0.13 0.45 -0.75 4.32 4.14 1jeeA1 LYS 229 HB2 -0.01 -0.08 0.06 -0.04 1.87 1.79 1jeeA1 LYS 229 HB3 0.00 -0.03 0.05 -0.04 1.79 1.77 1jeeA1 LYS 229 HG2 0.01 0.27 -0.13 -0.04 1.46 1.56 1jeeA1 LYS 229 HG3 -0.03 -0.03 0.05 -0.04 1.46 1.40 1jeeA1 LYS 229 HD2 0.00 -0.08 -0.02 -0.04 1.69 1.56 1jeeA1 LYS 229 HD3 0.02 0.00 -0.09 -0.04 1.68 1.57 1jeeA1 LYS 229 HE2 -0.00 -0.01 0.07 -0.04 2.99 3.01 1jeeA1 LYS 229 HE3 0.05 -0.06 -0.04 -0.04 2.99 2.90 1jeeA1 PRO 230 HA 0.03 -0.01 0.45 -0.51 4.44 4.40 1jeeA1 PRO 230 HB2 0.03 0.03 0.09 -0.04 2.28 2.38 1jeeA1 PRO 230 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 1jeeA1 PRO 230 HG2 0.05 0.04 0.09 -0.04 2.03 2.16 1jeeA1 PRO 230 HG3 0.05 0.06 0.07 -0.04 2.03 2.17 1jeeA1 PRO 230 HD2 0.00 0.08 0.22 -0.04 3.68 3.93 1jeeA1 PRO 230 HD3 0.01 0.20 0.23 -0.04 3.65 4.05 1jeeA1 GLY 231 H 0.02 0.12 0.18 -0.55 8.43 8.21 1jeeA1 GLY 231 HA2 0.02 0.02 0.33 -0.51 4.01 3.87 1jeeA1 GLY 231 HA3 0.02 0.10 0.59 -0.51 4.01 4.22 1jeeA1 ASP 232 H 0.01 0.26 -0.12 -0.55 8.40 8.00 1jeeA1 ASP 232 HA 0.01 0.03 0.47 -0.75 4.63 4.39 1jeeA1 ASP 232 HB2 0.01 -0.02 0.02 -0.04 2.71 2.67 1jeeA1 ASP 232 HB3 0.00 0.15 0.06 -0.04 2.70 2.87 1jeeA1 ILE 233 H -0.00 0.06 0.16 -0.55 8.25 7.92 1jeeA1 ILE 233 HA -0.01 0.12 0.46 -0.75 4.18 4.00 1jeeA1 ILE 233 HB -0.04 -0.04 0.05 -0.04 1.89 1.83 1jeeA1 ILE 233 HG12 0.01 -0.07 0.13 -0.04 1.49 1.52 1jeeA1 ILE 233 HG13 -0.00 -0.03 0.04 -0.04 1.21 1.18 1jeeA1 ILE 233 HG23 -0.04 0.04 -0.04 -0.04 0.93 0.85 1jeeA1 ILE 233 HD13 0.01 0.04 -0.02 -0.04 0.88 0.87 1jeeA1 ASP 234 H -0.03 0.16 0.14 -0.55 8.40 8.13 1jeeA1 ASP 234 HA -0.10 0.10 0.32 -0.75 4.63 4.20 1jeeA1 ASP 234 HB2 -0.10 -0.04 0.12 -0.04 2.71 2.65 1jeeA1 ASP 234 HB3 -0.04 0.15 0.14 -0.04 2.70 2.92 1jeeA1 HIS 235 H -0.48 0.19 0.12 -0.55 8.41 7.70 1jeeA1 HIS 235 HA -0.08 0.15 0.35 -0.75 4.63 4.29 1jeeA1 HIS 235 HB2 -0.11 0.01 0.03 -0.04 3.26 3.15 1jeeA1 HIS 235 HB3 -0.08 0.09 0.09 -0.04 3.20 3.26 1jeeA1 HIS 235 HD2 -0.71 -0.03 -0.21 -0.04 6.97 5.97 1jeeA1 HIS 235 HE1 -0.02 0.04 0.02 -0.04 7.75 7.74 1jeeA1 HIS 236 H -0.23 0.10 -0.21 -0.55 8.41 7.53 1jeeA1 HIS 236 HA 0.36 0.08 0.34 -0.75 4.63 4.65 1jeeA1 HIS 236 HB2 0.01 -0.00 0.04 -0.04 3.26 3.26 1jeeA1 HIS 236 HB3 0.10 0.07 -0.02 -0.04 3.20 3.31 1jeeA1 HIS 236 HD2 -0.18 -0.02 0.03 -0.04 6.97 6.75 1jeeA1 HIS 236 HE1 0.13 0.00 -0.02 -0.04 7.75 7.82 1jeeA1 THR 237 H 0.06 0.11 -0.28 -0.55 8.28 7.63 1jeeA1 THR 237 HA 0.00 0.11 0.36 -0.75 4.39 4.10 1jeeA1 THR 237 HB -0.04 0.06 0.01 -0.04 4.32 4.31 1jeeA1 THR 237 HG23 -0.04 0.02 -0.15 -0.04 1.22 1.01 1jeeA1 ARG 238 H -0.10 0.47 -0.24 -0.55 8.46 8.04 1jeeA1 ARG 238 HA -0.44 -0.03 0.31 -0.75 4.34 3.43 1jeeA1 ARG 238 HB2 -0.13 0.07 0.00 -0.04 1.90 1.79 1jeeA1 ARG 238 HB3 -0.51 -0.03 -0.19 -0.04 1.80 1.02 1jeeA1 ARG 238 HG2 -0.20 -0.12 -0.17 -0.04 1.67 1.14 1jeeA1 ARG 238 HG3 -0.10 0.17 -0.20 -0.04 1.67 1.51 1jeeA1 ARG 238 HD2 0.02 -0.09 -0.56 -0.04 3.22 2.54 1jeeA1 ARG 238 HD3 -0.04 -0.07 -0.14 -0.04 3.22 2.93 1jeeA1 VAL 239 H -0.15 0.85 -0.21 -0.55 8.24 8.18 1jeeA1 VAL 239 HA -0.10 -0.02 0.33 -0.75 4.13 3.58 1jeeA1 VAL 239 HB -0.19 0.12 0.12 -0.04 2.12 2.13 1jeeA1 VAL 239 HG13 -0.79 -0.02 -0.14 -0.04 0.97 -0.03 1jeeA1 VAL 239 HG23 -0.38 0.06 -0.07 -0.04 0.95 0.52 1jeeA1 ARG 240 H -0.08 0.54 -0.21 -0.55 8.46 8.15 1jeeA1 ARG 240 HA -0.04 -0.02 0.36 -0.75 4.34 3.89 1jeeA1 ARG 240 HB2 -0.04 0.17 0.19 -0.04 1.90 2.17 1jeeA1 ARG 240 HB3 -0.03 -0.04 -0.01 -0.04 1.80 1.68 1jeeA1 ARG 240 HG2 0.04 -0.06 0.02 -0.04 1.67 1.63 1jeeA1 ARG 240 HG3 0.08 0.13 0.05 -0.04 1.67 1.89 1jeeA1 ARG 240 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1jeeA1 ARG 240 HD3 0.04 -0.03 -0.02 -0.04 3.22 3.16 1jeeA1 VAL 241 H -0.23 0.59 -0.17 -0.55 8.24 7.88 1jeeA1 VAL 241 HA -0.12 0.00 0.43 -0.75 4.13 3.70 1jeeA1 VAL 241 HB -0.47 0.14 0.20 -0.04 2.12 1.95 1jeeA1 VAL 241 HG13 -0.19 -0.06 -0.07 -0.04 0.97 0.61 1jeeA1 VAL 241 HG23 -0.13 0.04 -0.03 -0.04 0.95 0.79 1jeeA1 TYR 242 H -0.47 0.75 -0.05 -0.55 8.29 7.98 1jeeA1 TYR 242 HA -0.08 -0.07 0.36 -0.75 4.56 4.02 1jeeA1 TYR 242 HB2 -0.13 0.10 0.11 -0.04 3.06 3.10 1jeeA1 TYR 242 HB3 -0.09 -0.03 -0.03 -0.04 2.98 2.78 1jeeA1 TYR 242 HD2 -0.11 -0.05 -0.10 -0.04 7.15 6.84 1jeeA1 TYR 242 HE2 -0.12 -0.01 -0.13 -0.04 6.85 6.55 1jeeA1 GLN 243 H -0.03 0.78 -0.06 -0.55 8.47 8.62 1jeeA1 GLN 243 HA -0.04 -0.00 0.36 -0.75 4.36 3.92 1jeeA1 GLN 243 HB2 -0.04 0.12 0.13 -0.04 2.15 2.30 1jeeA1 GLN 243 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.90 1jeeA1 GLN 243 HG2 -0.07 -0.03 0.01 -0.04 2.40 2.28 1jeeA1 GLN 243 HG3 -0.08 0.02 0.01 -0.04 2.39 2.30 1jeeA1 GLN 243 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.86 1jeeA1 GLN 243 HE22 -0.05 0.01 -0.03 -0.04 7.69 7.57 1jeeA1 GLU 244 H -0.05 0.41 -0.49 -0.55 8.60 7.92 1jeeA1 GLU 244 HA -0.04 0.05 0.47 -0.75 4.29 4.02 1jeeA1 GLU 244 HB2 -0.04 0.10 0.08 -0.04 2.09 2.18 1jeeA1 GLU 244 HB3 -0.06 0.08 0.15 -0.04 1.99 2.12 1jeeA1 GLU 244 HG2 -0.03 -0.05 -0.20 -0.04 2.34 2.03 1jeeA1 GLU 244 HG3 -0.06 -0.07 -0.23 -0.04 2.34 1.94 1jeeA1 ILE 245 H -0.06 0.69 0.10 -0.55 8.25 8.43 1jeeA1 ILE 245 HA -0.27 0.00 0.42 -0.75 4.18 3.57 1jeeA1 ILE 245 HB -0.09 0.10 0.11 -0.04 1.89 1.97 1jeeA1 ILE 245 HG12 -0.34 -0.00 -0.00 -0.04 1.49 1.10 1jeeA1 ILE 245 HG13 -0.53 -0.08 0.00 -0.04 1.21 0.57 1jeeA1 ILE 245 HG23 0.08 0.01 -0.15 -0.04 0.93 0.82 1jeeA1 ILE 245 HD13 -0.04 0.05 -0.22 -0.04 0.88 0.63 1jeeA1 ILE 246 H -0.01 0.61 -0.31 -0.55 8.25 8.00 1jeeA1 ILE 246 HA 0.04 -0.02 0.26 -0.75 4.18 3.71 1jeeA1 ILE 246 HB -0.06 0.08 0.02 -0.04 1.89 1.89 1jeeA1 ILE 246 HG12 -0.11 0.01 -0.11 -0.04 1.49 1.24 1jeeA1 ILE 246 HG13 -0.12 -0.03 0.01 -0.04 1.21 1.03 1jeeA1 ILE 246 HG23 -0.04 0.10 -0.13 -0.04 0.93 0.82 1jeeA1 ILE 246 HD13 -0.25 -0.03 -0.21 -0.04 0.88 0.35 1jeeA1 LYS 247 H -0.02 0.35 -0.57 -0.55 8.42 7.63 1jeeA1 LYS 247 HA 0.02 0.06 0.43 -0.75 4.32 4.08 1jeeA1 LYS 247 HB2 -0.03 0.13 0.07 -0.04 1.87 1.99 1jeeA1 LYS 247 HB3 -0.00 -0.08 0.12 -0.04 1.79 1.79 1jeeA1 LYS 247 HG2 -0.01 -0.06 0.03 -0.04 1.46 1.38 1jeeA1 LYS 247 HG3 -0.02 0.22 0.12 -0.04 1.46 1.74 1jeeA1 LYS 247 HD2 -0.01 -0.07 0.04 -0.04 1.69 1.61 1jeeA1 LYS 247 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 1jeeA1 LYS 247 HE2 -0.03 0.05 0.15 -0.04 2.99 3.12 1jeeA1 LYS 247 HE3 -0.02 -0.02 0.06 -0.04 2.99 2.97 1jeeA1 ARG 248 H -0.01 0.58 -0.42 -0.55 8.46 8.05 1jeeA1 ARG 248 HA -0.03 0.10 0.61 -0.75 4.34 4.27 1jeeA1 ARG 248 HB2 -0.28 -0.01 -0.00 -0.04 1.90 1.57 1jeeA1 ARG 248 HB3 -0.09 -0.08 0.12 -0.04 1.80 1.71 1jeeA1 ARG 248 HG2 -0.29 0.28 0.15 -0.04 1.67 1.76 1jeeA1 ARG 248 HG3 -1.11 -0.16 0.04 -0.04 1.67 0.40 1jeeA1 ARG 248 HD2 -0.08 0.05 -0.36 -0.04 3.22 2.78 1jeeA1 ARG 248 HD3 -0.19 -0.00 -0.07 -0.04 3.22 2.92 1jeeA1 TYR 249 H 0.20 0.32 -0.46 -0.55 8.29 7.80 1jeeA1 TYR 249 HA -0.03 0.11 0.76 -0.75 4.56 4.65 1jeeA1 TYR 249 HB2 -0.02 0.21 0.10 -0.04 3.06 3.31 1jeeA1 TYR 249 HB3 -0.02 0.01 0.03 -0.04 2.98 2.96 1jeeA1 TYR 249 HD2 -0.07 0.06 -0.04 -0.04 7.15 7.06 1jeeA1 TYR 249 HE2 -0.11 -0.04 -0.17 -0.04 6.85 6.49 1jeeA1 PRO 250 HA 0.04 0.04 0.54 -0.51 4.44 4.55 1jeeA1 PRO 250 HB2 0.03 0.11 -0.03 -0.04 2.28 2.35 1jeeA1 PRO 250 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 1jeeA1 PRO 250 HG2 0.05 0.02 0.06 -0.04 2.03 2.11 1jeeA1 PRO 250 HG3 0.01 0.04 0.05 -0.04 2.03 2.09 1jeeA1 PRO 250 HD2 0.05 0.06 0.21 -0.04 3.68 3.95 1jeeA1 PRO 250 HD3 -0.01 0.15 0.08 -0.04 3.65 3.82 1jeeA1 ASN 251 H 0.05 0.07 0.16 -0.55 8.53 8.26 1jeeA1 ASN 251 HA 0.06 0.01 0.43 -0.75 4.76 4.51 1jeeA1 ASN 251 HB2 0.04 -0.02 0.14 -0.04 2.88 3.01 1jeeA1 ASN 251 HB3 0.05 0.02 0.02 -0.04 2.79 2.84 1jeeA1 ASN 251 HD21 0.03 -0.01 0.05 -0.04 7.03 7.06 1jeeA1 ASN 251 HD22 0.03 -0.00 0.05 -0.04 7.74 7.78 1jeeA1 GLY 252 H 0.10 0.10 0.22 -0.55 8.43 8.30 1jeeA1 GLY 252 HA2 0.21 0.02 0.34 -0.51 4.01 4.06 1jeeA1 GLY 252 HA3 0.16 0.08 0.44 -0.51 4.01 4.18 1jeeA1 ILE 253 H 0.10 0.25 -0.01 -0.55 8.25 8.05 1jeeA1 ILE 253 HA -0.08 0.23 0.93 -0.75 4.18 4.51 1jeeA1 ILE 253 HB 0.04 0.10 -0.09 -0.04 1.89 1.91 1jeeA1 ILE 253 HG12 -0.11 -0.06 0.12 -0.04 1.49 1.40 1jeeA1 ILE 253 HG13 -0.08 0.05 0.01 -0.04 1.21 1.15 1jeeA1 ILE 253 HG23 0.13 -0.04 -0.09 -0.04 0.93 0.89 1jeeA1 ILE 253 HD13 -0.00 -0.02 -0.01 -0.04 0.88 0.81 1jeeA1 ALA 254 H 0.09 0.05 0.12 -0.55 8.40 8.11 1jeeA1 ALA 254 HA 0.01 0.40 1.17 -0.75 4.34 5.16 1jeeA1 ALA 254 HB3 -0.40 -0.01 -0.03 -0.04 1.41 0.92 1jeeA1 PHE 255 H 0.25 0.59 0.37 -0.55 8.34 9.00 1jeeA1 PHE 255 HA 0.09 0.12 0.85 -0.75 4.62 4.92 1jeeA1 PHE 255 HB2 0.35 0.05 -0.15 -0.04 3.15 3.35 1jeeA1 PHE 255 HB3 0.37 -0.01 0.01 -0.04 3.06 3.39 1jeeA1 PHE 255 HD2 -0.03 -0.03 -0.33 -0.04 7.28 6.84 1jeeA1 PHE 255 HE2 -0.09 -0.01 -0.07 -0.04 7.38 7.17 1jeeA1 PHE 255 HZ -0.09 -0.03 -0.01 -0.04 7.32 7.15 1jeeA1 LEU 256 H -0.76 0.19 0.15 -0.55 8.37 7.40 1jeeA1 LEU 256 HA -0.02 0.29 1.12 -0.75 4.35 4.99 1jeeA1 LEU 256 HB2 -0.15 -0.03 -0.07 -0.04 1.64 1.35 1jeeA1 LEU 256 HB3 -0.25 -0.03 0.09 -0.04 1.64 1.41 1jeeA1 LEU 256 HG -0.12 0.00 -0.29 -0.04 1.64 1.20 1jeeA1 LEU 256 HD13 -0.12 0.06 -0.02 -0.04 0.93 0.81 1jeeA1 LEU 256 HD23 -0.08 -0.02 -0.14 -0.04 0.89 0.62 1jeeA1 SER 257 H 0.08 0.66 0.28 -0.55 8.46 8.93 1jeeA1 SER 257 HA 0.07 0.17 0.80 -0.75 4.49 4.78 1jeeA1 SER 257 HB2 0.39 -0.02 -0.23 -0.04 3.95 4.05 1jeeA1 SER 257 HB3 0.22 -0.03 -0.03 -0.04 3.93 4.06 1jeeA1 LEU 258 H -0.04 0.47 0.14 -0.55 8.37 8.40 1jeeA1 LEU 258 HA -0.17 0.15 0.62 -0.75 4.35 4.21 1jeeA1 LEU 258 HB2 -0.12 -0.01 -0.14 -0.04 1.64 1.33 1jeeA1 LEU 258 HB3 -0.18 -0.04 -0.13 -0.04 1.64 1.24 1jeeA1 LEU 258 HG -0.14 0.01 -0.13 -0.04 1.64 1.35 1jeeA1 LEU 258 HD13 -0.32 -0.01 -0.13 -0.04 0.93 0.44 1jeeA1 LEU 258 HD23 -0.16 -0.00 -0.22 -0.04 0.89 0.47 1jeeA1 LEU 259 H -0.33 0.70 0.23 -0.55 8.37 8.42 1jeeA1 LEU 259 HA -0.31 0.28 0.79 -0.75 4.35 4.36 1jeeA1 LEU 259 HB2 -1.35 0.12 -0.12 -0.04 1.64 0.25 1jeeA1 LEU 259 HB3 -0.62 0.03 0.00 -0.04 1.64 1.01 1jeeA1 LEU 259 HG -0.38 -0.29 -0.23 -0.04 1.64 0.71 1jeeA1 LEU 259 HD13 -0.50 0.04 -0.08 -0.04 0.93 0.35 1jeeA1 LEU 259 HD23 -0.59 -0.00 -0.08 -0.04 0.89 0.18 1jeeA1 PRO 260 HA -0.15 0.01 0.36 -0.51 4.44 4.15 1jeeA1 PRO 260 HB2 -0.03 0.01 0.13 -0.04 2.28 2.35 1jeeA1 PRO 260 HB3 -0.19 0.06 -0.04 -0.04 2.02 1.80 1jeeA1 PRO 260 HG2 -0.05 -0.01 -0.05 -0.04 2.03 1.88 1jeeA1 PRO 260 HG3 -0.03 0.09 -0.02 -0.04 2.03 2.02 1jeeA1 PRO 260 HD2 -0.09 0.13 0.09 -0.04 3.68 3.77 1jeeA1 PRO 260 HD3 -0.12 0.30 -0.00 -0.04 3.65 3.79 1jeeA1 LEU 261 H -0.19 0.42 -0.43 -0.55 8.37 7.63 1jeeA1 LEU 261 HA -0.05 0.18 0.51 -0.75 4.35 4.23 1jeeA1 LEU 261 HB2 -0.26 0.09 -0.09 -0.04 1.64 1.33 1jeeA1 LEU 261 HB3 -0.24 -0.03 0.00 -0.04 1.64 1.33 1jeeA1 LEU 261 HG -0.03 -0.02 -0.52 -0.04 1.64 1.03 1jeeA1 LEU 261 HD13 -0.50 0.02 -0.11 -0.04 0.93 0.30 1jeeA1 LEU 261 HD23 -0.36 -0.02 -0.14 -0.04 0.89 0.33 1jeeA1 ALA 262 H 0.18 0.23 0.01 -0.55 8.40 8.27 1jeeA1 ALA 262 HA 0.06 0.11 0.88 -0.75 4.34 4.63 1jeeA1 ALA 262 HB3 0.13 0.01 0.08 -0.04 1.41 1.58 1jeeA1 MET 263 H 0.07 0.52 0.17 -0.55 8.47 8.68 1jeeA1 MET 263 HA 0.37 0.03 0.39 -0.75 4.52 4.55 1jeeA1 MET 263 HB2 0.07 0.10 0.12 -0.04 2.15 2.39 1jeeA1 MET 263 HB3 0.14 -0.30 0.10 -0.04 2.03 1.94 1jeeA1 MET 263 HG2 0.11 0.00 -0.01 -0.04 2.63 2.70 1jeeA1 MET 263 HG3 0.00 0.12 0.04 -0.04 2.56 2.68 1jeeA1 MET 263 HE3 0.13 -0.02 -0.01 -0.04 2.10 2.16 1jeeA1 ARG 264 H 0.29 0.00 0.17 -0.55 8.46 8.37 1jeeA1 ARG 264 HA -0.03 0.28 0.79 -0.75 4.34 4.63 1jeeA1 ARG 264 HB2 0.11 -0.05 0.04 -0.04 1.90 1.96 1jeeA1 ARG 264 HB3 -0.06 -0.01 0.00 -0.04 1.80 1.70 1jeeA1 ARG 264 HG2 0.04 0.03 -0.04 -0.04 1.67 1.65 1jeeA1 ARG 264 HG3 -0.18 -0.01 0.01 -0.04 1.67 1.45 1jeeA1 ARG 264 HD2 0.05 0.19 -0.40 -0.04 3.22 3.01 1jeeA1 ARG 264 HD3 0.08 -0.04 -0.16 -0.04 3.22 3.06 1jeeA1 MET 265 H 0.10 -0.02 0.03 -0.55 8.47 8.03 1jeeA1 MET 265 HA 0.01 0.04 0.27 -0.75 4.52 4.08 1jeeA1 MET 265 HB2 -0.10 0.16 0.05 -0.04 2.15 2.22 1jeeA1 MET 265 HB3 -0.15 -0.01 0.15 -0.04 2.03 1.98 1jeeA1 MET 265 HG2 -0.02 0.04 -0.47 -0.04 2.63 2.14 1jeeA1 MET 265 HG3 -0.07 0.04 -0.10 -0.04 2.56 2.39 1jeeA1 MET 265 HE3 -0.04 0.02 -0.29 -0.04 2.10 1.75 1jeeA1 SER 266 H 0.11 -0.09 -0.21 -0.55 8.46 7.73 1jeeA1 SER 266 HA 0.46 0.30 0.83 -0.75 4.49 5.33 1jeeA1 SER 266 HB2 0.29 0.05 -0.10 -0.04 3.95 4.15 1jeeA1 SER 266 HB3 0.16 -0.11 0.06 -0.04 3.93 3.99 1jeeA1 GLY 267 H -0.32 0.55 -0.37 -0.55 8.43 7.74 1jeeA1 GLY 267 HA2 -0.43 0.24 -0.02 -0.51 4.01 3.29 1jeeA1 GLY 267 HA3 -1.78 -0.08 0.24 -0.51 4.01 1.87 1jeeA1 ASP 268 H -0.32 0.10 0.10 -0.55 8.40 7.73 1jeeA1 ASP 268 HA -0.03 -0.05 0.37 -0.75 4.63 4.15 1jeeA1 ASP 268 HB2 0.06 0.10 -0.06 -0.04 2.71 2.77 1jeeA1 ASP 268 HB3 0.07 -0.20 -0.33 -0.04 2.70 2.19 1jeeA1 ARG 269 H 0.06 0.22 -0.02 -0.55 8.46 8.17 1jeeA1 ARG 269 HA 0.03 0.06 0.37 -0.75 4.34 4.05 1jeeA1 ARG 269 HB2 0.06 0.09 0.13 -0.04 1.90 2.14 1jeeA1 ARG 269 HB3 -0.06 -0.01 -0.09 -0.04 1.80 1.61 1jeeA1 ARG 269 HG2 0.04 -0.05 0.08 -0.04 1.67 1.69 1jeeA1 ARG 269 HG3 0.08 -0.01 0.11 -0.04 1.67 1.80 1jeeA1 ARG 269 HD2 -0.08 0.04 0.15 -0.04 3.22 3.30 1jeeA1 ARG 269 HD3 -0.09 0.11 0.15 -0.04 3.22 3.35 1jeeA1 GLU 270 H -0.00 0.58 -0.33 -0.55 8.60 8.30 1jeeA1 GLU 270 HA 0.22 0.03 0.37 -0.75 4.29 4.16 1jeeA1 GLU 270 HB2 0.11 -0.13 -0.01 -0.04 2.09 2.01 1jeeA1 GLU 270 HB3 -0.06 0.20 -0.22 -0.04 1.99 1.87 1jeeA1 GLU 270 HG2 -0.58 0.04 -0.20 -0.04 2.34 1.56 1jeeA1 GLU 270 HG3 0.14 0.04 -0.01 -0.04 2.34 2.47 1jeeA1 ALA 271 H -0.07 0.61 -0.27 -0.55 8.40 8.13 1jeeA1 ALA 271 HA -0.19 -0.05 0.26 -0.75 4.34 3.60 1jeeA1 ALA 271 HB3 -0.14 0.06 0.01 -0.04 1.41 1.30 1jeeA1 VAL 272 H 0.00 0.42 -0.25 -0.55 8.24 7.86 1jeeA1 VAL 272 HA 0.01 0.06 0.35 -0.75 4.13 3.79 1jeeA1 VAL 272 HB -0.04 0.10 0.12 -0.04 2.12 2.26 1jeeA1 VAL 272 HG13 -0.12 0.01 -0.11 -0.04 0.97 0.71 1jeeA1 VAL 272 HG23 0.17 0.06 -0.05 -0.04 0.95 1.08 1jeeA1 TRP 273 H 0.07 0.49 -0.10 -0.55 7.97 7.88 1jeeA1 TRP 273 HA -0.54 0.03 0.46 -0.75 4.62 3.82 1jeeA1 TRP 273 HB2 -0.39 -0.04 0.11 -0.04 3.23 2.87 1jeeA1 TRP 273 HB3 -0.21 0.12 0.21 -0.04 3.23 3.30 1jeeA1 TRP 273 HD1 -1.33 0.04 0.07 -0.04 7.22 5.96 1jeeA1 TRP 273 HE1 -0.88 0.04 -0.04 -0.04 10.20 9.28 1jeeA1 TRP 273 HE3 -0.02 -0.06 -0.01 -0.04 7.59 7.45 1jeeA1 TRP 273 HZ2 0.09 0.00 -0.09 -0.04 7.44 7.41 1jeeA1 TRP 273 HZ3 0.09 -0.21 -0.02 -0.04 7.13 6.94 1jeeA1 TRP 273 HH2 0.16 0.20 -0.07 -0.04 7.19 7.44 1jeeA1 HIS 274 H 0.03 0.79 -0.13 -0.55 8.41 8.56 1jeeA1 HIS 274 HA -0.46 -0.03 0.32 -0.75 4.63 3.71 1jeeA1 HIS 274 HB2 0.08 0.16 0.11 -0.04 3.26 3.58 1jeeA1 HIS 274 HB3 -0.17 -0.03 -0.07 -0.04 3.20 2.89 1jeeA1 HIS 274 HD2 -0.41 -0.00 -0.10 -0.04 6.97 6.42 1jeeA1 HIS 274 HE1 -0.03 -0.11 -0.08 -0.04 7.75 7.49 1jeeA1 ALA 275 H -0.19 0.54 -0.19 -0.55 8.40 8.01 1jeeA1 ALA 275 HA -0.85 -0.02 0.34 -0.75 4.34 3.06 1jeeA1 ALA 275 HB3 -0.04 0.04 0.04 -0.04 1.41 1.41 1jeeA1 ILE 276 H -0.22 0.43 -0.19 -0.55 8.25 7.72 1jeeA1 ILE 276 HA -0.21 0.09 0.44 -0.75 4.18 3.75 1jeeA1 ILE 276 HB -0.28 0.06 0.22 -0.04 1.89 1.84 1jeeA1 ILE 276 HG12 -0.72 0.03 0.08 -0.04 1.49 0.84 1jeeA1 ILE 276 HG13 -0.27 0.10 0.09 -0.04 1.21 1.08 1jeeA1 ILE 276 HG23 -0.16 -0.01 -0.03 -0.04 0.93 0.69 1jeeA1 ILE 276 HD13 -0.28 -0.05 -0.02 -0.04 0.88 0.50 1jeeA1 ILE 277 H -0.25 0.49 -0.10 -0.55 8.25 7.84 1jeeA1 ILE 277 HA 0.09 0.21 0.50 -0.75 4.18 4.23 1jeeA1 ILE 277 HB -0.32 0.03 0.17 -0.04 1.89 1.73 1jeeA1 ILE 277 HG12 0.14 0.05 0.01 -0.04 1.49 1.64 1jeeA1 ILE 277 HG13 -0.39 0.14 0.09 -0.04 1.21 1.01 1jeeA1 ILE 277 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 1jeeA1 ILE 277 HD13 -1.38 -0.08 -0.17 -0.04 0.88 -0.78 1jeeA1 ARG 278 H -0.26 0.65 -0.07 -0.55 8.46 8.22 1jeeA1 ARG 278 HA 0.05 -0.00 0.38 -0.75 4.34 4.02 1jeeA1 ARG 278 HB2 -0.46 0.11 0.08 -0.04 1.90 1.60 1jeeA1 ARG 278 HB3 -0.03 -0.00 -0.10 -0.04 1.80 1.63 1jeeA1 ARG 278 HG2 0.14 -0.08 -0.07 -0.04 1.67 1.62 1jeeA1 ARG 278 HG3 0.06 0.00 -0.02 -0.04 1.67 1.66 1jeeA1 ARG 278 HD2 -0.13 -0.05 -0.11 -0.04 3.22 2.89 1jeeA1 ARG 278 HD3 -0.41 0.07 -0.03 -0.04 3.22 2.81 1jeeA1 LYS 279 H -0.06 0.47 -0.33 -0.55 8.42 7.95 1jeeA1 LYS 279 HA 0.04 0.18 0.37 -0.75 4.32 4.16 1jeeA1 LYS 279 HB2 -0.01 0.01 0.04 -0.04 1.87 1.87 1jeeA1 LYS 279 HB3 0.02 0.07 0.17 -0.04 1.79 2.00 1jeeA1 LYS 279 HG2 0.07 -0.02 -0.34 -0.04 1.46 1.13 1jeeA1 LYS 279 HG3 0.05 0.04 -0.07 -0.04 1.46 1.44 1jeeA1 LYS 279 HD2 0.08 -0.01 -0.11 -0.04 1.69 1.61 1jeeA1 LYS 279 HD3 0.06 0.10 -0.15 -0.04 1.68 1.64 1jeeA1 LYS 279 HE2 0.12 -0.05 0.05 -0.04 2.99 3.07 1jeeA1 LYS 279 HE3 0.18 -0.08 -0.13 -0.04 2.99 2.93 1jeeA1 ASN 280 H 0.07 0.50 -0.06 -0.55 8.53 8.49 1jeeA1 ASN 280 HA 0.04 -0.06 0.40 -0.75 4.76 4.38 1jeeA1 ASN 280 HB2 0.06 0.21 0.26 -0.04 2.88 3.38 1jeeA1 ASN 280 HB3 -0.06 -0.08 0.06 -0.04 2.79 2.67 1jeeA1 ASN 280 HD21 0.31 0.29 0.02 -0.04 7.03 7.61 1jeeA1 ASN 280 HD22 0.23 0.47 0.04 -0.04 7.74 8.44 1jeeA1 TYR 281 H 0.21 0.35 -0.38 -0.55 8.29 7.92 1jeeA1 TYR 281 HA -0.04 -0.07 0.48 -0.75 4.56 4.17 1jeeA1 TYR 281 HB2 -0.05 0.07 0.11 -0.04 3.06 3.16 1jeeA1 TYR 281 HB3 -0.14 -0.06 0.07 -0.04 2.98 2.80 1jeeA1 TYR 281 HD2 -0.04 0.23 -0.07 -0.04 7.15 7.22 1jeeA1 TYR 281 HE2 -0.03 0.10 -0.00 -0.04 6.85 6.87 1jeeA1 GLY 282 H 0.09 0.60 -0.55 -0.55 8.43 8.03 1jeeA1 GLY 282 HA2 0.12 0.08 0.28 -0.51 4.01 3.98 1jeeA1 GLY 282 HA3 0.20 0.02 0.71 -0.51 4.01 4.44 1jeeA1 ALA 283 H 0.15 0.40 -0.08 -0.55 8.40 8.33 1jeeA1 ALA 283 HA 0.08 0.02 0.50 -0.75 4.34 4.18 1jeeA1 ALA 283 HB3 0.11 -0.01 -0.04 -0.04 1.41 1.42 1jeeA1 SER 284 H 0.10 0.38 0.37 -0.55 8.46 8.76 1jeeA1 SER 284 HA 0.04 0.26 0.91 -0.75 4.49 4.95 1jeeA1 SER 284 HB2 0.09 -0.03 0.18 -0.04 3.95 4.15 1jeeA1 SER 284 HB3 0.08 0.16 0.08 -0.04 3.93 4.21 1jeeA1 HIS 285 H 0.20 0.35 0.30 -0.55 8.41 8.71 1jeeA1 HIS 285 HA 0.08 0.44 0.83 -0.75 4.63 5.23 1jeeA1 HIS 285 HB2 0.03 -0.10 -0.07 -0.04 3.26 3.08 1jeeA1 HIS 285 HB3 0.05 -0.05 -0.07 -0.04 3.20 3.09 1jeeA1 HIS 285 HD2 0.01 -0.06 -0.16 -0.04 6.97 6.72 1jeeA1 HIS 285 HE1 -0.01 0.03 -0.06 -0.04 7.75 7.66 1jeeA1 PHE 286 H 0.23 0.60 0.28 -0.55 8.34 8.90 1jeeA1 PHE 286 HA 0.11 0.19 0.97 -0.75 4.62 5.13 1jeeA1 PHE 286 HB2 0.05 0.06 -0.22 -0.04 3.15 3.00 1jeeA1 PHE 286 HB3 0.04 -0.02 -0.04 -0.04 3.06 3.00 1jeeA1 PHE 286 HD2 0.04 -0.00 -0.08 -0.04 7.28 7.19 1jeeA1 PHE 286 HE2 -0.04 -0.07 -0.09 -0.04 7.38 7.14 1jeeA1 PHE 286 HZ 0.39 -0.16 -0.07 -0.04 7.32 7.45 1jeeA1 ILE 287 H -0.16 0.55 0.25 -0.55 8.25 8.34 1jeeA1 ILE 287 HA 0.05 0.23 0.62 -0.75 4.18 4.32 1jeeA1 ILE 287 HB 0.09 -0.07 0.18 -0.04 1.89 2.05 1jeeA1 ILE 287 HG12 0.24 0.03 -0.05 -0.04 1.49 1.67 1jeeA1 ILE 287 HG13 0.12 0.06 -0.09 -0.04 1.21 1.27 1jeeA1 ILE 287 HG23 0.24 -0.03 -0.16 -0.04 0.93 0.94 1jeeA1 ILE 287 HD13 0.09 -0.01 -0.12 -0.04 0.88 0.79 1jeeA1 VAL 288 H 0.09 0.59 0.14 -0.55 8.24 8.51 1jeeA1 VAL 288 HA 0.04 0.04 0.62 -0.75 4.13 4.07 1jeeA1 VAL 288 HB 0.01 -0.01 0.05 -0.04 2.12 2.13 1jeeA1 VAL 288 HG13 -0.08 -0.01 -0.15 -0.04 0.97 0.69 1jeeA1 VAL 288 HG23 -0.17 0.04 -0.32 -0.04 0.95 0.45 1jeeA1 GLY 289 H 0.22 0.09 -0.04 -0.55 8.43 8.15 1jeeA1 GLY 289 HA2 0.28 0.23 0.75 -0.51 4.01 4.76 1jeeA1 GLY 289 HA3 0.19 -0.03 0.33 -0.51 4.01 3.99 1jeeA1 ARG 290 H 0.14 0.06 0.05 -0.55 8.46 8.17 1jeeA1 ARG 290 HA -0.12 0.23 0.66 -0.75 4.34 4.36 1jeeA1 ARG 290 HB2 0.11 -0.07 0.08 -0.04 1.90 1.98 1jeeA1 ARG 290 HB3 0.01 -0.00 0.08 -0.04 1.80 1.85 1jeeA1 ARG 290 HG2 -0.38 0.03 0.14 -0.04 1.67 1.41 1jeeA1 ARG 290 HG3 -0.62 -0.03 0.10 -0.04 1.67 1.08 1jeeA1 ARG 290 HD2 -0.05 0.01 0.05 -0.04 3.22 3.19 1jeeA1 ARG 290 HD3 0.05 -0.07 0.06 -0.04 3.22 3.23 1jeeA1 ASP 291 H -0.19 0.83 0.39 -0.55 8.40 8.89 1jeeA1 ASP 291 HA -0.01 -0.01 0.29 -0.75 4.63 4.14 1jeeA1 ASP 291 HB2 -0.04 -0.04 0.01 -0.04 2.71 2.60 1jeeA1 ASP 291 HB3 0.01 0.12 0.02 -0.04 2.70 2.80 1jeeA1 HIS 292 H 0.11 0.14 -0.26 -0.55 8.41 7.86 1jeeA1 HIS 292 HA -0.00 0.06 0.30 -0.75 4.63 4.23 1jeeA1 HIS 292 HB2 0.02 0.09 -0.08 -0.04 3.26 3.25 1jeeA1 HIS 292 HB3 -0.01 -0.08 -0.02 -0.04 3.20 3.04 1jeeA1 HIS 292 HD2 -0.09 -0.04 -0.55 -0.04 6.97 6.26 1jeeA1 HIS 292 HE1 0.15 0.09 -0.01 -0.04 7.75 7.93 1jeeA1 ALA 293 H -0.25 0.17 0.14 -0.55 8.40 7.92 1jeeA1 ALA 293 HA -0.07 0.03 0.26 -0.75 4.34 3.81 1jeeA1 ALA 293 HB3 -0.03 0.04 -0.10 -0.04 1.41 1.28 1jeeA1 GLY 294 H -0.04 0.44 -0.38 -0.55 8.43 7.90 1jeeA1 GLY 294 HA2 -0.04 0.11 0.60 -0.51 4.01 4.17 1jeeA1 GLY 294 HA3 0.05 -0.02 0.20 -0.51 4.01 3.73 1jeeA1 PRO 295 HA -0.00 0.18 0.76 -0.51 4.44 4.86 1jeeA1 PRO 295 HB2 -0.36 0.06 0.20 -0.04 2.28 2.14 1jeeA1 PRO 295 HB3 -0.29 0.01 0.14 -0.04 2.02 1.84 1jeeA1 PRO 295 HG2 -0.92 -0.00 0.00 -0.04 2.03 1.07 1jeeA1 PRO 295 HG3 -1.09 0.09 0.17 -0.04 2.03 1.16 1jeeA1 PRO 295 HD2 0.35 -0.02 0.23 -0.04 3.68 4.19 1jeeA1 PRO 295 HD3 -0.05 0.42 0.28 -0.04 3.65 4.26 1jeeA1 GLY 296 H 0.18 0.01 -0.49 -0.55 8.43 7.59 1jeeA1 GLY 296 HA2 0.13 -0.03 0.28 -0.51 4.01 3.88 1jeeA1 GLY 296 HA3 0.15 0.11 0.49 -0.51 4.01 4.25 1jeeA1 LYS 297 H 0.09 0.18 0.20 -0.55 8.42 8.33 1jeeA1 LYS 297 HA -0.28 0.18 0.95 -0.75 4.32 4.42 1jeeA1 LYS 297 HB2 -0.03 -0.01 -0.05 -0.04 1.87 1.74 1jeeA1 LYS 297 HB3 -0.11 -0.03 -0.33 -0.04 1.79 1.28 1jeeA1 LYS 297 HG2 -0.04 -0.03 -0.41 -0.04 1.46 0.94 1jeeA1 LYS 297 HG3 0.01 -0.17 -0.24 -0.04 1.46 1.02 1jeeA1 LYS 297 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 1jeeA1 LYS 297 HD3 -0.02 0.46 -0.00 -0.04 1.68 2.07 1jeeA1 LYS 297 HE2 0.02 -0.10 -0.03 -0.04 2.99 2.84 1jeeA1 LYS 297 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96 1jeeA1 ASN 298 H -0.49 0.47 0.16 -0.55 8.53 8.13 1jeeA1 ASN 298 HA -0.08 0.23 0.63 -0.75 4.76 4.78 1jeeA1 ASN 298 HB2 -0.08 -0.07 0.14 -0.04 2.88 2.84 1jeeA1 ASN 298 HB3 -0.63 0.08 0.04 -0.04 2.79 2.23 1jeeA1 ASN 298 HD21 -0.11 0.02 -0.03 -0.04 7.03 6.86 1jeeA1 ASN 298 HD22 -0.13 0.04 -0.01 -0.04 7.74 7.61 1jeeA1 SER 299 H 0.02 0.17 0.14 -0.55 8.46 8.24 1jeeA1 SER 299 HA 0.01 0.13 0.32 -0.75 4.49 4.20 1jeeA1 SER 299 HB2 0.02 0.06 0.09 -0.04 3.95 4.08 1jeeA1 SER 299 HB3 0.04 0.04 0.14 -0.04 3.93 4.11 1jeeA1 LYS 300 H -0.05 -0.03 -0.49 -0.55 8.42 7.29 1jeeA1 LYS 300 HA -0.02 0.22 0.68 -0.75 4.32 4.45 1jeeA1 LYS 300 HB2 -0.05 -0.07 0.03 -0.04 1.87 1.74 1jeeA1 LYS 300 HB3 -0.03 0.04 0.13 -0.04 1.79 1.89 1jeeA1 LYS 300 HG2 -0.01 0.08 -0.01 -0.04 1.46 1.47 1jeeA1 LYS 300 HG3 -0.01 -0.07 -0.06 -0.04 1.46 1.28 1jeeA1 LYS 300 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1jeeA1 LYS 300 HD3 -0.00 0.03 -0.01 -0.04 1.68 1.66 1jeeA1 LYS 300 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.88 1jeeA1 LYS 300 HE3 -0.01 0.03 -0.00 -0.04 2.99 2.97 1jeeA1 GLY 301 H -0.06 0.70 -0.29 -0.55 8.43 8.23 1jeeA1 GLY 301 HA2 -0.04 0.03 0.26 -0.51 4.01 3.76 1jeeA1 GLY 301 HA3 -0.03 0.12 0.48 -0.51 4.01 4.07 1jeeA1 VAL 302 H -0.10 -0.02 -0.38 -0.55 8.24 7.19 1jeeA1 VAL 302 HA -0.06 0.15 0.71 -0.75 4.13 4.18 1jeeA1 VAL 302 HB -0.05 0.04 0.05 -0.04 2.12 2.11 1jeeA1 VAL 302 HG13 -0.08 0.01 -0.08 -0.04 0.97 0.78 1jeeA1 VAL 302 HG23 -0.12 0.00 -0.18 -0.04 0.95 0.62 1jeeA1 ASP 303 H -0.06 0.11 0.14 -0.55 8.40 8.05 1jeeA1 ASP 303 HA -0.08 0.14 0.53 -0.75 4.63 4.46 1jeeA1 ASP 303 HB2 0.00 -0.06 0.05 -0.04 2.71 2.66 1jeeA1 ASP 303 HB3 0.05 0.26 -0.01 -0.04 2.70 2.97 1jeeA1 PHE 304 H 0.09 0.60 0.32 -0.55 8.34 8.80 1jeeA1 PHE 304 HA -0.09 0.06 0.48 -0.75 4.62 4.32 1jeeA1 PHE 304 HB2 0.10 -0.06 0.12 -0.04 3.15 3.28 1jeeA1 PHE 304 HB3 -0.15 0.03 0.05 -0.04 3.06 2.94 1jeeA1 PHE 304 HD2 0.02 0.04 -0.33 -0.04 7.28 6.96 1jeeA1 PHE 304 HE2 0.03 0.06 -0.25 -0.04 7.38 7.18 1jeeA1 PHE 304 HZ 0.02 -0.01 -0.26 -0.04 7.32 7.02 1jeeA1 TYR 305 H 0.28 0.16 0.03 -0.55 8.29 8.21 1jeeA1 TYR 305 HA 0.11 0.23 0.73 -0.75 4.56 4.88 1jeeA1 TYR 305 HB2 0.09 -0.04 -0.03 -0.04 3.06 3.04 1jeeA1 TYR 305 HB3 0.09 -0.11 0.13 -0.04 2.98 3.05 1jeeA1 TYR 305 HD2 0.13 -0.07 -0.01 -0.04 7.15 7.16 1jeeA1 TYR 305 HE2 0.09 0.13 -0.01 -0.04 6.85 7.02 1jeeA1 GLY 306 H 0.18 0.12 0.18 -0.55 8.43 8.37 1jeeA1 GLY 306 HA2 0.07 0.22 0.56 -0.51 4.01 4.36 1jeeA1 GLY 306 HA3 0.10 0.05 0.38 -0.51 4.01 4.02 1jeeA1 PRO 307 HA -0.14 0.05 0.46 -0.51 4.44 4.30 1jeeA1 PRO 307 HB2 -0.66 -0.01 0.12 -0.04 2.28 1.69 1jeeA1 PRO 307 HB3 -0.15 0.09 0.17 -0.04 2.02 2.08 1jeeA1 PRO 307 HG2 -0.06 0.03 0.02 -0.04 2.03 1.98 1jeeA1 PRO 307 HG3 -0.00 0.10 0.09 -0.04 2.03 2.18 1jeeA1 PRO 307 HD2 0.05 0.10 0.24 -0.04 3.68 4.03 1jeeA1 PRO 307 HD3 0.01 0.21 0.25 -0.04 3.65 4.08 1jeeA1 TYR 308 H 0.05 0.05 -0.65 -0.55 8.29 7.19 1jeeA1 TYR 308 HA 0.07 0.19 0.90 -0.75 4.56 4.95 1jeeA1 TYR 308 HB2 0.05 0.04 -0.00 -0.04 3.06 3.10 1jeeA1 TYR 308 HB3 0.04 0.04 0.16 -0.04 2.98 3.18 1jeeA1 TYR 308 HD2 0.05 0.04 -0.02 -0.04 7.15 7.19 1jeeA1 TYR 308 HE2 0.07 0.09 0.03 -0.04 6.85 7.00 1jeeA1 ASP 309 H 0.11 0.48 0.02 -0.55 8.40 8.45 1jeeA1 ASP 309 HA 0.11 0.15 0.52 -0.75 4.63 4.66 1jeeA1 ASP 309 HB2 0.18 0.00 0.22 -0.04 2.71 3.07 1jeeA1 ASP 309 HB3 0.16 0.09 0.10 -0.04 2.70 3.01 1jeeA1 ALA 310 H 0.06 0.11 -0.10 -0.55 8.40 7.92 1jeeA1 ALA 310 HA 0.02 0.04 0.40 -0.75 4.34 4.05 1jeeA1 ALA 310 HB3 -0.00 0.03 -0.07 -0.04 1.41 1.33 1jeeA1 GLN 311 H 0.11 0.02 -0.36 -0.55 8.47 7.69 1jeeA1 GLN 311 HA 0.05 0.11 0.35 -0.75 4.36 4.12 1jeeA1 GLN 311 HB2 0.20 -0.05 0.11 -0.04 2.15 2.37 1jeeA1 GLN 311 HB3 0.08 0.05 -0.04 -0.04 2.02 2.06 1jeeA1 GLN 311 HG2 0.08 0.04 0.06 -0.04 2.40 2.53 1jeeA1 GLN 311 HG3 0.13 -0.04 -0.01 -0.04 2.39 2.43 1jeeA1 GLN 311 HE21 0.34 0.41 0.06 -0.04 6.97 7.75 1jeeA1 GLN 311 HE22 0.23 0.27 0.02 -0.04 7.69 8.17 1jeeA1 GLU 312 H 0.08 0.35 -0.19 -0.55 8.60 8.30 1jeeA1 GLU 312 HA 0.02 0.06 0.43 -0.75 4.29 4.05 1jeeA1 GLU 312 HB2 0.05 0.04 0.22 -0.04 2.09 2.36 1jeeA1 GLU 312 HB3 0.02 0.00 0.05 -0.04 1.99 2.01 1jeeA1 GLU 312 HG2 0.03 0.00 0.04 -0.04 2.34 2.37 1jeeA1 GLU 312 HG3 0.08 0.08 0.11 -0.04 2.34 2.57 1jeeA1 LEU 313 H 0.03 0.59 -0.00 -0.55 8.37 8.44 1jeeA1 LEU 313 HA -0.10 0.04 0.39 -0.75 4.35 3.93 1jeeA1 LEU 313 HB2 0.04 0.02 0.12 -0.04 1.64 1.79 1jeeA1 LEU 313 HB3 0.06 0.08 -0.02 -0.04 1.64 1.72 1jeeA1 LEU 313 HG 0.05 -0.04 -0.02 -0.04 1.64 1.60 1jeeA1 LEU 313 HD13 0.16 -0.03 -0.24 -0.04 0.93 0.78 1jeeA1 LEU 313 HD23 -0.12 0.01 0.01 -0.04 0.89 0.75 1jeeA1 VAL 314 H 0.03 0.62 -0.12 -0.55 8.24 8.22 1jeeA1 VAL 314 HA 0.13 0.02 0.37 -0.75 4.13 3.89 1jeeA1 VAL 314 HB 0.03 0.09 0.11 -0.04 2.12 2.30 1jeeA1 VAL 314 HG13 0.06 0.01 -0.17 -0.04 0.97 0.83 1jeeA1 VAL 314 HG23 0.04 -0.01 -0.12 -0.04 0.95 0.82 1jeeA1 GLU 315 H 0.01 0.43 -0.31 -0.55 8.60 8.18 1jeeA1 GLU 315 HA -0.01 0.02 0.46 -0.75 4.29 4.01 1jeeA1 GLU 315 HB2 -0.00 0.02 0.14 -0.04 2.09 2.21 1jeeA1 GLU 315 HB3 -0.01 0.17 0.27 -0.04 1.99 2.38 1jeeA1 GLU 315 HG2 -0.01 -0.07 0.00 -0.04 2.34 2.22 1jeeA1 GLU 315 HG3 -0.01 0.00 -0.20 -0.04 2.34 2.09 1jeeA1 SER 316 H -0.08 0.48 -0.10 -0.55 8.46 8.22 1jeeA1 SER 316 HA -0.05 0.02 0.49 -0.75 4.49 4.21 1jeeA1 SER 316 HB2 -0.22 -0.05 0.09 -0.04 3.95 3.73 1jeeA1 SER 316 HB3 -0.13 -0.03 0.12 -0.04 3.93 3.85 1jeeA1 TYR 317 H -0.01 0.38 -0.35 -0.55 8.29 7.76 1jeeA1 TYR 317 HA 0.06 0.14 0.76 -0.75 4.56 4.76 1jeeA1 TYR 317 HB2 0.02 0.08 0.05 -0.04 3.06 3.17 1jeeA1 TYR 317 HB3 0.04 -0.05 0.10 -0.04 2.98 3.03 1jeeA1 TYR 317 HD2 0.03 -0.01 -0.05 -0.04 7.15 7.08 1jeeA1 TYR 317 HE2 0.02 -0.04 -0.05 -0.04 6.85 6.74 1jeeA1 LYS 318 H 0.05 0.35 -0.49 -0.55 8.42 7.78 1jeeA1 LYS 318 HA 0.01 0.05 0.42 -0.75 4.32 4.04 1jeeA1 LYS 318 HB2 -0.06 0.04 0.26 -0.04 1.87 2.07 1jeeA1 LYS 318 HB3 -0.09 0.05 0.17 -0.04 1.79 1.89 1jeeA1 LYS 318 HG2 -0.66 -0.03 -0.27 -0.04 1.46 0.45 1jeeA1 LYS 318 HG3 -0.19 -0.04 -0.02 -0.04 1.46 1.17 1jeeA1 LYS 318 HD2 -0.19 -0.03 0.00 -0.04 1.69 1.44 1jeeA1 LYS 318 HD3 -0.11 -0.00 0.07 -0.04 1.68 1.61 1jeeA1 LYS 318 HE2 -0.07 0.11 0.06 -0.04 2.99 3.05 1jeeA1 LYS 318 HE3 -0.38 -0.04 0.00 -0.04 2.99 2.53 1jeeA1 HIS 319 H 0.15 0.17 -0.23 -0.55 8.41 7.95 1jeeA1 HIS 319 HA 0.04 0.11 0.49 -0.75 4.63 4.51 1jeeA1 HIS 319 HB2 0.04 0.02 0.04 -0.04 3.26 3.33 1jeeA1 HIS 319 HB3 0.03 0.00 0.15 -0.04 3.20 3.34 1jeeA1 HIS 319 HD2 0.02 0.06 0.02 -0.04 6.97 7.03 1jeeA1 HIS 319 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 1jeeA1 GLU 320 H 0.13 0.56 -0.30 -0.55 8.60 8.45 1jeeA1 GLU 320 HA 0.10 0.22 0.99 -0.75 4.29 4.84 1jeeA1 GLU 320 HB2 0.09 -0.03 0.16 -0.04 2.09 2.27 1jeeA1 GLU 320 HB3 0.11 -0.03 -0.12 -0.04 1.99 1.91 1jeeA1 GLU 320 HG2 0.19 0.02 0.02 -0.04 2.34 2.53 1jeeA1 GLU 320 HG3 0.11 0.04 -0.13 -0.04 2.34 2.32 1jeeA1 LEU 321 H 0.08 0.26 0.04 -0.55 8.37 8.20 1jeeA1 LEU 321 HA 0.09 0.09 0.57 -0.75 4.35 4.34 1jeeA1 LEU 321 HB2 0.04 0.08 0.14 -0.04 1.64 1.86 1jeeA1 LEU 321 HB3 0.03 0.01 -0.01 -0.04 1.64 1.63 1jeeA1 LEU 321 HG 0.12 0.09 -0.12 -0.04 1.64 1.69 1jeeA1 LEU 321 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 1jeeA1 LEU 321 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1jeeA1 ASP 322 H 0.04 0.11 -0.12 -0.55 8.40 7.89 1jeeA1 ASP 322 HA 0.02 -0.02 0.21 -0.75 4.63 4.09 1jeeA1 ASP 322 HB2 0.07 -0.04 -0.28 -0.04 2.71 2.41 1jeeA1 ASP 322 HB3 0.08 0.24 -0.13 -0.04 2.70 2.86 1jeeA1 ILE 323 H 0.01 0.16 -0.39 -0.55 8.25 7.47 1jeeA1 ILE 323 HA -0.03 0.21 0.57 -0.75 4.18 4.17 1jeeA1 ILE 323 HB 0.01 0.16 -0.12 -0.04 1.89 1.90 1jeeA1 ILE 323 HG12 0.06 -0.09 -0.58 -0.04 1.49 0.83 1jeeA1 ILE 323 HG13 0.01 0.08 -0.60 -0.04 1.21 0.66 1jeeA1 ILE 323 HG23 -0.00 0.04 -0.22 -0.04 0.93 0.71 1jeeA1 ILE 323 HD13 0.04 0.03 -0.42 -0.04 0.88 0.50 1jeeA1 GLU 324 H -0.21 0.53 0.16 -0.55 8.60 8.53 1jeeA1 GLU 324 HA -0.08 0.02 0.62 -0.75 4.29 4.10 1jeeA1 GLU 324 HB2 -0.57 0.19 0.21 -0.04 2.09 1.88 1jeeA1 GLU 324 HB3 -0.33 -0.04 -0.05 -0.04 1.99 1.53 1jeeA1 GLU 324 HG2 -0.09 -0.04 0.05 -0.04 2.34 2.22 1jeeA1 GLU 324 HG3 -0.13 0.00 -0.00 -0.04 2.34 2.17 1jeeA1 VAL 325 H -0.01 0.14 0.20 -0.55 8.24 8.03 1jeeA1 VAL 325 HA 0.11 0.23 0.89 -0.75 4.13 4.60 1jeeA1 VAL 325 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 1jeeA1 VAL 325 HG13 0.04 -0.01 -0.31 -0.04 0.97 0.65 1jeeA1 VAL 325 HG23 0.12 0.03 -0.09 -0.04 0.95 0.97 1jeeA1 VAL 326 H 0.09 0.47 0.07 -0.55 8.24 8.31 1jeeA1 VAL 326 HA -0.01 0.20 0.78 -0.75 4.13 4.35 1jeeA1 VAL 326 HB 0.15 -0.11 0.03 -0.04 2.12 2.15 1jeeA1 VAL 326 HG13 -0.07 0.00 -0.11 -0.04 0.97 0.75 1jeeA1 VAL 326 HG23 0.15 0.03 -0.17 -0.04 0.95 0.91 1jeeA1 PRO 327 HA 0.07 0.24 0.79 -0.51 4.44 5.03 1jeeA1 PRO 327 HB2 -0.02 -0.05 -0.02 -0.04 2.28 2.14 1jeeA1 PRO 327 HB3 0.00 0.01 0.05 -0.04 2.02 2.05 1jeeA1 PRO 327 HG2 -0.13 -0.02 0.08 -0.04 2.03 1.93 1jeeA1 PRO 327 HG3 -0.06 0.03 0.05 -0.04 2.03 2.01 1jeeA1 PRO 327 HD2 -0.08 0.11 0.28 -0.04 3.68 3.95 1jeeA1 PRO 327 HD3 -0.03 0.31 -0.06 -0.04 3.65 3.83 1jeeA1 PHE 328 H 0.22 0.57 0.34 -0.55 8.34 8.92 1jeeA1 PHE 328 HA 0.03 0.16 0.85 -0.75 4.62 4.91 1jeeA1 PHE 328 HB2 0.07 -0.09 -0.04 -0.04 3.15 3.06 1jeeA1 PHE 328 HB3 0.07 0.02 -0.04 -0.04 3.06 3.07 1jeeA1 PHE 328 HD2 0.03 -0.04 -0.13 -0.04 7.28 7.10 1jeeA1 PHE 328 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 1jeeA1 PHE 328 HZ -0.02 -0.04 -0.09 -0.04 7.32 7.13 1jeeA1 ARG 329 H 0.19 0.00 0.12 -0.55 8.46 8.22 1jeeA1 ARG 329 HA 0.32 0.14 0.65 -0.75 4.34 4.70 1jeeA1 ARG 329 HB2 0.09 -0.12 -0.03 -0.04 1.90 1.80 1jeeA1 ARG 329 HB3 -0.04 0.04 0.09 -0.04 1.80 1.84 1jeeA1 ARG 329 HG2 -0.05 0.04 -0.01 -0.04 1.67 1.61 1jeeA1 ARG 329 HG3 -0.08 0.09 -0.11 -0.04 1.67 1.53 1jeeA1 ARG 329 HD2 0.12 0.00 0.22 -0.04 3.22 3.52 1jeeA1 ARG 329 HD3 0.06 -0.11 0.01 -0.04 3.22 3.13 1jeeA1 MET 330 H 0.37 0.13 0.12 -0.55 8.47 8.54 1jeeA1 MET 330 HA 0.15 0.01 0.38 -0.75 4.52 4.31 1jeeA1 MET 330 HB2 0.15 0.02 0.14 -0.04 2.15 2.42 1jeeA1 MET 330 HB3 0.17 -0.05 0.16 -0.04 2.03 2.27 1jeeA1 MET 330 HG2 0.10 0.00 -0.05 -0.04 2.63 2.65 1jeeA1 MET 330 HG3 0.11 0.00 -0.40 -0.04 2.56 2.23 1jeeA1 MET 330 HE3 0.08 -0.01 -0.00 -0.04 2.10 2.13 1jeeA1 VAL 331 H 0.08 0.08 0.21 -0.55 8.24 8.06 1jeeA1 VAL 331 HA 0.12 0.10 0.63 -0.75 4.13 4.22 1jeeA1 VAL 331 HB -0.05 -0.08 0.12 -0.04 2.12 2.07 1jeeA1 VAL 331 HG13 0.06 0.01 -0.21 -0.04 0.97 0.78 1jeeA1 VAL 331 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.91 1jeeA1 THR 332 H 0.14 0.60 0.26 -0.55 8.28 8.73 1jeeA1 THR 332 HA 0.25 0.17 0.98 -0.75 4.39 5.04 1jeeA1 THR 332 HB 0.11 -0.04 -0.24 -0.04 4.32 4.10 1jeeA1 THR 332 HG23 0.03 0.03 -0.12 -0.04 1.22 1.12 1jeeA1 TYR 333 H 0.13 0.47 0.34 -0.55 8.29 8.67 1jeeA1 TYR 333 HA -0.65 0.19 0.87 -0.75 4.56 4.21 1jeeA1 TYR 333 HB2 -0.43 -0.05 0.02 -0.04 3.06 2.56 1jeeA1 TYR 333 HB3 -0.53 0.03 0.13 -0.04 2.98 2.58 1jeeA1 TYR 333 HD2 -1.50 -0.01 -0.19 -0.04 7.15 5.41 1jeeA1 TYR 333 HE2 -0.80 0.00 -0.11 -0.04 6.85 5.90 1jeeA1 LEU 334 H -0.88 0.57 0.25 -0.55 8.37 7.76 1jeeA1 LEU 334 HA -0.50 0.29 0.94 -0.75 4.35 4.33 1jeeA1 LEU 334 HB2 -0.34 0.15 0.15 -0.04 1.64 1.56 1jeeA1 LEU 334 HB3 -0.29 -0.07 -0.02 -0.04 1.64 1.22 1jeeA1 LEU 334 HG -0.17 0.03 -0.22 -0.04 1.64 1.24 1jeeA1 LEU 334 HD13 -0.10 0.01 -0.20 -0.04 0.93 0.61 1jeeA1 LEU 334 HD23 -0.16 0.01 -0.26 -0.04 0.89 0.44 1jeeA1 PRO 335 HA -0.67 0.03 0.36 -0.51 4.44 3.65 1jeeA1 PRO 335 HB2 -0.26 -0.17 0.19 -0.04 2.28 2.00 1jeeA1 PRO 335 HB3 -0.25 0.05 0.06 -0.04 2.02 1.83 1jeeA1 PRO 335 HG2 -0.27 0.11 -0.11 -0.04 2.03 1.72 1jeeA1 PRO 335 HG3 -0.46 -0.03 -0.09 -0.04 2.03 1.40 1jeeA1 PRO 335 HD2 -0.38 0.61 0.23 -0.04 3.68 4.10 1jeeA1 PRO 335 HD3 -0.63 0.21 -0.15 -0.04 3.65 3.05 1jeeA1 ASP 336 H -0.24 0.16 0.03 -0.55 8.40 7.81 1jeeA1 ASP 336 HA -0.12 0.04 0.28 -0.75 4.63 4.08 1jeeA1 ASP 336 HB2 -0.14 0.00 0.02 -0.04 2.71 2.56 1jeeA1 ASP 336 HB3 -0.09 0.05 0.09 -0.04 2.70 2.71 1jeeA1 GLU 337 H -0.26 0.18 -0.71 -0.55 8.60 7.26 1jeeA1 GLU 337 HA -0.09 0.20 0.98 -0.75 4.29 4.63 1jeeA1 GLU 337 HB2 -0.13 0.02 -0.12 -0.04 2.09 1.81 1jeeA1 GLU 337 HB3 -0.08 0.01 0.05 -0.04 1.99 1.93 1jeeA1 GLU 337 HG2 -0.09 0.05 -0.31 -0.04 2.34 1.95 1jeeA1 GLU 337 HG3 -0.15 -0.12 -0.22 -0.04 2.34 1.81 1jeeA1 ASP 338 H -0.25 0.69 0.27 -0.55 8.40 8.56 1jeeA1 ASP 338 HA -0.01 -0.10 0.42 -0.75 4.63 4.19 1jeeA1 ASP 338 HB2 0.00 -0.01 -0.07 -0.04 2.71 2.59 1jeeA1 ASP 338 HB3 0.02 0.09 0.22 -0.04 2.70 2.99 1jeeA1 ARG 339 H -0.22 0.23 0.14 -0.55 8.46 8.05 1jeeA1 ARG 339 HA 0.15 0.02 0.38 -0.75 4.34 4.13 1jeeA1 ARG 339 HB2 0.05 0.00 0.12 -0.04 1.90 2.03 1jeeA1 ARG 339 HB3 0.02 0.33 0.10 -0.04 1.80 2.21 1jeeA1 ARG 339 HG2 -0.06 0.14 -0.40 -0.04 1.67 1.31 1jeeA1 ARG 339 HG3 -0.11 -0.16 -0.25 -0.04 1.67 1.10 1jeeA1 ARG 339 HD2 0.00 0.17 -0.16 -0.04 3.22 3.18 1jeeA1 ARG 339 HD3 -0.01 0.01 -0.07 -0.04 3.22 3.11 1jeeA1 TYR 340 H 0.30 0.17 0.15 -0.55 8.29 8.36 1jeeA1 TYR 340 HA 0.08 0.25 1.00 -0.75 4.56 5.15 1jeeA1 TYR 340 HB2 0.04 0.01 0.02 -0.04 3.06 3.09 1jeeA1 TYR 340 HB3 0.04 -0.05 -0.01 -0.04 2.98 2.92 1jeeA1 TYR 340 HD2 0.11 0.00 -0.27 -0.04 7.15 6.94 1jeeA1 TYR 340 HE2 0.11 0.06 -0.10 -0.04 6.85 6.88 1jeeA1 ALA 341 H 0.15 0.40 0.27 -0.55 8.40 8.68 1jeeA1 ALA 341 HA 0.09 0.11 0.44 -0.75 4.34 4.23 1jeeA1 ALA 341 HB3 0.02 0.07 -0.14 -0.04 1.41 1.32 1jeeA1 PRO 342 HA 0.13 0.13 0.42 -0.51 4.44 4.61 1jeeA1 PRO 342 HB2 0.06 -0.01 0.05 -0.04 2.28 2.34 1jeeA1 PRO 342 HB3 0.13 -0.05 0.07 -0.04 2.02 2.13 1jeeA1 PRO 342 HG2 0.14 0.12 0.07 -0.04 2.03 2.32 1jeeA1 PRO 342 HG3 0.29 0.05 0.06 -0.04 2.03 2.38 1jeeA1 PRO 342 HD2 0.08 0.18 0.18 -0.04 3.68 4.07 1jeeA1 PRO 342 HD3 0.12 0.16 0.15 -0.04 3.65 4.04 1jeeA1 ILE 343 H 0.09 0.67 0.21 -0.55 8.25 8.67 1jeeA1 ILE 343 HA 0.03 0.09 0.32 -0.75 4.18 3.87 1jeeA1 ILE 343 HB 0.08 0.13 0.13 -0.04 1.89 2.18 1jeeA1 ILE 343 HG12 0.05 -0.03 -0.01 -0.04 1.49 1.47 1jeeA1 ILE 343 HG13 0.04 -0.00 -0.04 -0.04 1.21 1.16 1jeeA1 ILE 343 HG23 0.09 -0.03 -0.10 -0.04 0.93 0.86 1jeeA1 ILE 343 HD13 0.02 -0.01 0.01 -0.04 0.88 0.86 1jeeA1 ASP 344 H 0.04 0.01 -0.41 -0.55 8.40 7.49 1jeeA1 ASP 344 HA -0.00 0.09 0.38 -0.75 4.63 4.34 1jeeA1 ASP 344 HB2 -0.04 0.06 0.07 -0.04 2.71 2.75 1jeeA1 ASP 344 HB3 -0.03 -0.11 0.03 -0.04 2.70 2.55 1jeeA1 GLN 345 H 0.02 0.43 -0.63 -0.55 8.47 7.73 1jeeA1 GLN 345 HA -0.01 0.25 0.96 -0.75 4.36 4.81 1jeeA1 GLN 345 HB2 -0.01 0.02 0.11 -0.04 2.15 2.23 1jeeA1 GLN 345 HB3 -0.00 -0.06 -0.13 -0.04 2.02 1.79 1jeeA1 GLN 345 HG2 0.02 0.12 0.01 -0.04 2.40 2.51 1jeeA1 GLN 345 HG3 0.01 0.01 0.06 -0.04 2.39 2.43 1jeeA1 GLN 345 HE21 0.02 0.02 0.02 -0.04 6.97 6.98 1jeeA1 GLN 345 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 1jeeA1 ILE 346 H -0.00 0.25 -0.38 -0.55 8.25 7.56 1jeeA1 ILE 346 HA -0.02 0.13 0.30 -0.75 4.18 3.84 1jeeA1 ILE 346 HB -0.03 -0.12 0.10 -0.04 1.89 1.80 1jeeA1 ILE 346 HG12 0.00 0.09 -0.27 -0.04 1.49 1.28 1jeeA1 ILE 346 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.16 1jeeA1 ILE 346 HG23 -0.02 0.06 -0.16 -0.04 0.93 0.77 1jeeA1 ILE 346 HD13 -0.03 -0.00 -0.19 -0.04 0.88 0.61 1jeeA1 ASP 347 H -0.03 0.13 0.03 -0.55 8.40 7.99 1jeeA1 ASP 347 HA -0.02 0.12 0.35 -0.75 4.63 4.33 1jeeA1 ASP 347 HB2 -0.00 0.06 0.00 -0.04 2.71 2.73 1jeeA1 ASP 347 HB3 -0.01 0.21 0.11 -0.04 2.70 2.98 1jeeA1 THR 348 H -0.01 0.17 0.23 -0.55 8.28 8.13 1jeeA1 THR 348 HA -0.01 0.05 0.36 -0.75 4.39 4.04 1jeeA1 THR 348 HB -0.02 0.06 0.15 -0.04 4.32 4.47 1jeeA1 THR 348 HG23 -0.01 -0.00 0.13 -0.04 1.22 1.30 1jeeA1 THR 349 H -0.02 0.00 -0.52 -0.55 8.28 7.20 1jeeA1 THR 349 HA -0.02 0.03 0.24 -0.75 4.39 3.88 1jeeA1 THR 349 HB -0.02 0.27 0.13 -0.04 4.32 4.66 1jeeA1 THR 349 HG23 -0.02 -0.00 -0.06 -0.04 1.22 1.10 1jeeA1 LYS 350 H -0.02 0.34 -1.38 -0.55 8.42 6.81 1jeeA1 LYS 350 HA -0.03 0.00 0.30 -0.75 4.32 3.84 1jeeA1 LYS 350 HB2 -0.03 0.08 -0.05 -0.04 1.87 1.84 1jeeA1 LYS 350 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.71 1jeeA1 LYS 350 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 1jeeA1 LYS 350 HG3 -0.02 0.10 0.09 -0.04 1.46 1.59 1jeeA1 LYS 350 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 1jeeA1 LYS 350 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.62 1jeeA1 LYS 350 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 1jeeA1 LYS 350 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.88 1jeeA1 THR 351 H -0.04 0.16 -0.64 -0.55 8.28 7.21 1jeeA1 THR 351 HA -0.07 0.18 0.90 -0.75 4.39 4.65 1jeeA1 THR 351 HB -0.06 -0.16 -0.04 -0.04 4.32 4.02 1jeeA1 THR 351 HG23 -0.10 0.03 -0.13 -0.04 1.22 0.98 1jeeA1 ARG 352 H -0.10 0.16 0.11 -0.55 8.46 8.08 1jeeA1 ARG 352 HA -0.07 0.08 0.76 -0.75 4.34 4.35 1jeeA1 ARG 352 HB2 -0.07 0.06 0.06 -0.04 1.90 1.90 1jeeA1 ARG 352 HB3 -0.12 -0.08 0.16 -0.04 1.80 1.73 1jeeA1 ARG 352 HG2 -0.11 0.12 -0.08 -0.04 1.67 1.57 1jeeA1 ARG 352 HG3 -0.06 -0.02 0.09 -0.04 1.67 1.63 1jeeA1 ARG 352 HD2 -0.05 -0.00 0.02 -0.04 3.22 3.15 1jeeA1 ARG 352 HD3 -0.06 0.01 0.02 -0.04 3.22 3.16 1jeeA1 THR 353 H -0.08 0.08 0.19 -0.55 8.28 7.92 1jeeA1 THR 353 HA -0.21 0.38 1.07 -0.75 4.39 4.88 1jeeA1 THR 353 HB -0.05 -0.10 0.14 -0.04 4.32 4.27 1jeeA1 THR 353 HG23 -0.07 0.01 -0.17 -0.04 1.22 0.96 1jeeA1 LEU 354 H -0.11 0.41 0.33 -0.55 8.37 8.46 1jeeA1 LEU 354 HA -0.02 0.09 0.59 -0.75 4.35 4.26 1jeeA1 LEU 354 HB2 -0.34 -0.02 -0.09 -0.04 1.64 1.14 1jeeA1 LEU 354 HB3 -0.27 -0.05 -0.06 -0.04 1.64 1.22 1jeeA1 LEU 354 HG -0.20 0.17 -0.23 -0.04 1.64 1.34 1jeeA1 LEU 354 HD13 -0.26 -0.02 -0.05 -0.04 0.93 0.56 1jeeA1 LEU 354 HD23 0.01 -0.00 0.12 -0.04 0.89 0.98 1jeeA1 ASN 355 H 0.14 0.26 0.09 -0.55 8.53 8.47 1jeeA1 ASN 355 HA 0.32 0.08 0.75 -0.75 4.76 5.15 1jeeA1 ASN 355 HB2 0.12 0.01 -0.29 -0.04 2.88 2.68 1jeeA1 ASN 355 HB3 0.11 0.01 0.08 -0.04 2.79 2.95 1jeeA1 ASN 355 HD21 0.14 0.02 -0.02 -0.04 7.03 7.13 1jeeA1 ASN 355 HD22 0.14 -0.01 -0.03 -0.04 7.74 7.80 1jeeA1 ILE 356 H 0.37 0.19 0.04 -0.55 8.25 8.30 1jeeA1 ILE 356 HA 0.02 0.15 0.77 -0.75 4.18 4.36 1jeeA1 ILE 356 HB -0.67 -0.02 0.16 -0.04 1.89 1.32 1jeeA1 ILE 356 HG12 -0.04 0.06 -0.06 -0.04 1.49 1.42 1jeeA1 ILE 356 HG13 0.33 -0.11 -0.06 -0.04 1.21 1.33 1jeeA1 ILE 356 HG23 -0.50 0.05 -0.16 -0.04 0.93 0.28 1jeeA1 ILE 356 HD13 -0.90 0.01 -0.00 -0.04 0.88 -0.05 1jeeA1 SER 357 H 0.04 0.21 0.07 -0.55 8.46 8.24 1jeeA1 SER 357 HA 0.11 0.08 0.35 -0.75 4.49 4.27 1jeeA1 SER 357 HB2 0.06 -0.05 0.13 -0.04 3.95 4.05 1jeeA1 SER 357 HB3 0.06 0.10 0.12 -0.04 3.93 4.17 1jeeA1 GLY 358 H 0.10 0.15 0.17 -0.55 8.43 8.31 1jeeA1 GLY 358 HA2 0.09 0.14 0.40 -0.51 4.01 4.13 1jeeA1 GLY 358 HA3 0.10 0.09 0.33 -0.51 4.01 4.01 1jeeA1 THR 359 H 0.04 0.02 -0.21 -0.55 8.28 7.58 1jeeA1 THR 359 HA 0.02 0.14 0.36 -0.75 4.39 4.16 1jeeA1 THR 359 HB 0.02 -0.15 0.11 -0.04 4.32 4.26 1jeeA1 THR 359 HG23 0.01 0.05 -0.10 -0.04 1.22 1.13 1jeeA1 GLU 360 H -0.01 0.04 -0.10 -0.55 8.60 7.99 1jeeA1 GLU 360 HA -0.04 0.04 0.28 -0.75 4.29 3.82 1jeeA1 GLU 360 HB2 -0.02 -0.05 0.11 -0.04 2.09 2.09 1jeeA1 GLU 360 HB3 -0.07 0.04 -0.02 -0.04 1.99 1.90 1jeeA1 GLU 360 HG2 -0.05 0.01 0.09 -0.04 2.34 2.35 1jeeA1 GLU 360 HG3 -0.03 0.00 0.04 -0.04 2.34 2.30 1jeeA1 LEU 361 H -0.06 0.21 -0.91 -0.55 8.37 7.07 1jeeA1 LEU 361 HA -0.20 -0.00 0.40 -0.75 4.35 3.79 1jeeA1 LEU 361 HB2 -0.15 0.00 -0.03 -0.04 1.64 1.43 1jeeA1 LEU 361 HB3 0.00 0.16 0.20 -0.04 1.64 1.95 1jeeA1 LEU 361 HG 0.01 0.05 -0.24 -0.04 1.64 1.43 1jeeA1 LEU 361 HD13 -0.22 -0.02 -0.01 -0.04 0.93 0.65 1jeeA1 LEU 361 HD23 0.21 -0.02 -0.05 -0.04 0.89 0.98 1jeeA1 ARG 362 H -0.01 0.70 0.17 -0.55 8.46 8.77 1jeeA1 ARG 362 HA -0.01 0.05 0.42 -0.75 4.34 4.06 1jeeA1 ARG 362 HB2 -0.00 -0.00 0.14 -0.04 1.90 1.99 1jeeA1 ARG 362 HB3 0.00 0.01 0.04 -0.04 1.80 1.82 1jeeA1 ARG 362 HG2 0.02 0.26 0.19 -0.04 1.67 2.10 1jeeA1 ARG 362 HG3 0.02 -0.08 0.04 -0.04 1.67 1.62 1jeeA1 ARG 362 HD2 0.02 0.05 0.02 -0.04 3.22 3.27 1jeeA1 ARG 362 HD3 0.02 -0.02 0.01 -0.04 3.22 3.20 1jeeA1 ARG 363 H -0.03 0.29 -0.22 -0.55 8.46 7.95 1jeeA1 ARG 363 HA -0.03 0.05 0.28 -0.75 4.34 3.88 1jeeA1 ARG 363 HB2 -0.03 -0.08 0.03 -0.04 1.90 1.78 1jeeA1 ARG 363 HB3 -0.05 0.14 0.07 -0.04 1.80 1.92 1jeeA1 ARG 363 HG2 -0.04 0.04 -0.04 -0.04 1.67 1.59 1jeeA1 ARG 363 HG3 -0.03 -0.02 -0.01 -0.04 1.67 1.58 1jeeA1 ARG 363 HD2 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1jeeA1 ARG 363 HD3 -0.03 -0.09 -0.01 -0.04 3.22 3.06 1jeeA1 ARG 364 H -0.08 0.43 -0.22 -0.55 8.46 8.04 1jeeA1 ARG 364 HA -0.06 0.00 0.46 -0.75 4.34 3.98 1jeeA1 ARG 364 HB2 -0.12 0.10 0.05 -0.04 1.90 1.89 1jeeA1 ARG 364 HB3 -0.09 0.11 -0.21 -0.04 1.80 1.57 1jeeA1 ARG 364 HG2 -0.08 -0.05 -0.03 -0.04 1.67 1.48 1jeeA1 ARG 364 HG3 -0.10 0.03 -0.01 -0.04 1.67 1.55 1jeeA1 ARG 364 HD2 -0.11 0.04 -0.55 -0.04 3.22 2.56 1jeeA1 ARG 364 HD3 -0.09 -0.06 -0.05 -0.04 3.22 2.97 1jeeA1 LEU 365 H -0.05 0.40 -0.17 -0.55 8.37 8.00 1jeeA1 LEU 365 HA -0.04 0.02 0.42 -0.75 4.35 4.01 1jeeA1 LEU 365 HB2 -0.02 0.06 0.22 -0.04 1.64 1.86 1jeeA1 LEU 365 HB3 -0.02 0.17 -0.02 -0.04 1.64 1.74 1jeeA1 LEU 365 HG -0.02 0.04 0.02 -0.04 1.64 1.63 1jeeA1 LEU 365 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 1jeeA1 LEU 365 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 1jeeA1 ARG 366 H -0.04 0.54 -0.17 -0.55 8.46 8.23 1jeeA1 ARG 366 HA -0.05 0.24 0.60 -0.75 4.34 4.37 1jeeA1 ARG 366 HB2 -0.03 -0.03 0.01 -0.04 1.90 1.81 1jeeA1 ARG 366 HB3 -0.05 0.01 0.04 -0.04 1.80 1.76 1jeeA1 ARG 366 HG2 -0.10 -0.01 0.07 -0.04 1.67 1.59 1jeeA1 ARG 366 HG3 -0.06 0.08 0.08 -0.04 1.67 1.74 1jeeA1 ARG 366 HD2 -0.03 -0.01 0.01 -0.04 3.22 3.15 1jeeA1 ARG 366 HD3 -0.01 -0.04 -0.02 -0.04 3.22 3.11 1jeeA1 VAL 367 H -0.06 0.16 -0.41 -0.55 8.24 7.38 1jeeA1 VAL 367 HA -0.09 0.22 1.02 -0.75 4.13 4.52 1jeeA1 VAL 367 HB -0.07 -0.04 0.18 -0.04 2.12 2.15 1jeeA1 VAL 367 HG13 -0.07 0.07 -0.05 -0.04 0.97 0.89 1jeeA1 VAL 367 HG23 -0.06 -0.04 0.07 -0.04 0.95 0.88 1jeeA1 GLY 368 H -0.05 0.26 -0.22 -0.55 8.43 7.87 1jeeA1 GLY 368 HA2 -0.04 0.04 0.34 -0.51 4.01 3.84 1jeeA1 GLY 368 HA3 -0.05 -0.01 0.34 -0.51 4.01 3.79 1jeeA1 GLY 369 H -0.06 0.15 -0.46 -0.55 8.43 7.52 1jeeA1 GLY 369 HA2 -0.05 0.01 0.38 -0.51 4.01 3.85 1jeeA1 GLY 369 HA3 -0.06 -0.08 0.25 -0.51 4.01 3.61 1jeeA1 GLU 370 H -0.05 0.07 0.15 -0.55 8.60 8.21 1jeeA1 GLU 370 HA -0.06 0.13 0.55 -0.75 4.29 4.16 1jeeA1 GLU 370 HB2 -0.04 0.01 0.14 -0.04 2.09 2.16 1jeeA1 GLU 370 HB3 -0.06 -0.07 -0.03 -0.04 1.99 1.79 1jeeA1 GLU 370 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.21 1jeeA1 GLU 370 HG3 -0.05 -0.01 -0.05 -0.04 2.34 2.20 1jeeA1 ILE 371 H -0.09 0.21 0.10 -0.55 8.25 7.93 1jeeA1 ILE 371 HA -0.23 0.15 0.77 -0.75 4.18 4.12 1jeeA1 ILE 371 HB -0.08 -0.00 0.10 -0.04 1.89 1.88 1jeeA1 ILE 371 HG12 -0.20 -0.03 -0.12 -0.04 1.49 1.10 1jeeA1 ILE 371 HG13 -0.10 0.17 -0.27 -0.04 1.21 0.96 1jeeA1 ILE 371 HG23 -0.16 -0.01 -0.13 -0.04 0.93 0.59 1jeeA1 ILE 371 HD13 -0.06 -0.00 -0.06 -0.04 0.88 0.71 1jeeA1 PRO 372 HA -0.30 0.01 0.34 -0.51 4.44 3.98 1jeeA1 PRO 372 HB2 -1.58 -0.16 0.07 -0.04 2.28 0.57 1jeeA1 PRO 372 HB3 -1.60 0.00 0.07 -0.04 2.02 0.45 1jeeA1 PRO 372 HG2 -0.60 0.01 0.06 -0.04 2.03 1.45 1jeeA1 PRO 372 HG3 -0.25 0.10 0.09 -0.04 2.03 1.94 1jeeA1 PRO 372 HD2 -0.53 0.07 0.13 -0.04 3.68 3.31 1jeeA1 PRO 372 HD3 -0.28 0.41 0.31 -0.04 3.65 4.05 1jeeA1 GLU 373 H -0.15 0.13 0.14 -0.55 8.60 8.17 1jeeA1 GLU 373 HA -0.11 0.20 0.45 -0.75 4.29 4.07 1jeeA1 GLU 373 HB2 0.00 -0.06 0.15 -0.04 2.09 2.14 1jeeA1 GLU 373 HB3 0.00 0.04 -0.06 -0.04 1.99 1.93 1jeeA1 GLU 373 HG2 -0.03 0.02 0.06 -0.04 2.34 2.34 1jeeA1 GLU 373 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 1jeeA1 TRP 374 H -0.17 -0.02 -0.20 -0.55 7.97 7.03 1jeeA1 TRP 374 HA -0.17 0.15 0.37 -0.75 4.62 4.22 1jeeA1 TRP 374 HB2 -1.00 0.00 -0.08 -0.04 3.23 2.11 1jeeA1 TRP 374 HB3 -0.24 0.05 0.01 -0.04 3.23 3.01 1jeeA1 TRP 374 HD1 -0.03 0.03 0.01 -0.04 7.22 7.19 1jeeA1 TRP 374 HE1 0.01 0.05 -0.01 -0.04 10.20 10.22 1jeeA1 TRP 374 HE3 -0.50 0.04 -0.47 -0.04 7.59 6.62 1jeeA1 TRP 374 HZ2 0.01 0.05 -0.05 -0.04 7.44 7.41 1jeeA1 TRP 374 HZ3 0.19 -0.05 -0.10 -0.04 7.13 7.12 1jeeA1 TRP 374 HH2 0.05 -0.08 -0.16 -0.04 7.19 6.96 1jeeA1 PHE 375 H -1.08 0.03 -0.33 -0.55 8.34 6.41 1jeeA1 PHE 375 HA -0.01 -0.05 0.32 -0.75 4.62 4.13 1jeeA1 PHE 375 HB2 -1.47 -0.09 0.04 -0.04 3.15 1.59 1jeeA1 PHE 375 HB3 -0.71 0.22 0.02 -0.04 3.06 2.55 1jeeA1 PHE 375 HD2 -0.19 0.00 -0.08 -0.04 7.28 6.96 1jeeA1 PHE 375 HE2 -0.40 0.03 -0.04 -0.04 7.38 6.93 1jeeA1 PHE 375 HZ -0.44 0.00 -0.06 -0.04 7.32 6.78 1jeeA1 SER 376 H -0.13 0.56 -0.09 -0.55 8.46 8.26 1jeeA1 SER 376 HA -0.13 -0.13 0.80 -0.75 4.49 4.28 1jeeA1 SER 376 HB2 -0.38 -0.05 -0.21 -0.04 3.95 3.27 1jeeA1 SER 376 HB3 0.10 0.09 -0.08 -0.04 3.93 4.00 1jeeA1 TYR 377 H 0.38 0.05 0.13 -0.55 8.29 8.30 1jeeA1 TYR 377 HA -0.01 0.21 0.48 -0.75 4.56 4.48 1jeeA1 TYR 377 HB2 -0.01 -0.09 0.08 -0.04 3.06 3.00 1jeeA1 TYR 377 HB3 -0.01 0.01 0.09 -0.04 2.98 3.03 1jeeA1 TYR 377 HD2 -0.03 -0.06 0.05 -0.04 7.15 7.07 1jeeA1 TYR 377 HE2 -0.06 -0.00 -0.06 -0.04 6.85 6.68 1jeeA1 PRO 378 HA 0.03 0.13 0.50 -0.51 4.44 4.59 1jeeA1 PRO 378 HB2 0.02 0.06 0.02 -0.04 2.28 2.34 1jeeA1 PRO 378 HB3 0.01 0.08 0.14 -0.04 2.02 2.21 1jeeA1 PRO 378 HG2 0.06 -0.14 0.17 -0.04 2.03 2.08 1jeeA1 PRO 378 HG3 0.03 0.10 0.11 -0.04 2.03 2.24 1jeeA1 PRO 378 HD2 0.13 0.08 0.26 -0.04 3.68 4.11 1jeeA1 PRO 378 HD3 0.00 0.23 0.25 -0.04 3.65 4.09 1jeeA1 GLU 379 H 0.07 0.00 -0.04 -0.55 8.60 8.09 1jeeA1 GLU 379 HA 0.02 0.09 0.33 -0.75 4.29 3.98 1jeeA1 GLU 379 HB2 0.01 0.05 -0.11 -0.04 2.09 2.00 1jeeA1 GLU 379 HB3 0.01 0.06 0.06 -0.04 1.99 2.09 1jeeA1 GLU 379 HG2 0.04 0.07 0.03 -0.04 2.34 2.44 1jeeA1 GLU 379 HG3 0.07 0.00 0.13 -0.04 2.34 2.50 1jeeA1 VAL 380 H 0.08 0.08 -0.63 -0.55 8.24 7.21 1jeeA1 VAL 380 HA -0.00 0.09 0.46 -0.75 4.13 3.92 1jeeA1 VAL 380 HB 0.11 0.13 0.08 -0.04 2.12 2.41 1jeeA1 VAL 380 HG13 0.01 0.02 -0.14 -0.04 0.97 0.82 1jeeA1 VAL 380 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.90 1jeeA1 VAL 381 H 0.07 0.43 -0.02 -0.55 8.24 8.17 1jeeA1 VAL 381 HA 0.07 -0.01 0.34 -0.75 4.13 3.77 1jeeA1 VAL 381 HB 0.02 0.09 0.11 -0.04 2.12 2.30 1jeeA1 VAL 381 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.89 1jeeA1 VAL 381 HG23 0.06 0.08 -0.03 -0.04 0.95 1.02 1jeeA1 LYS 382 H 0.02 0.55 -0.33 -0.55 8.42 8.10 1jeeA1 LYS 382 HA 0.00 0.04 0.34 -0.75 4.32 3.95 1jeeA1 LYS 382 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 1jeeA1 LYS 382 HB3 0.01 0.13 0.09 -0.04 1.79 1.98 1jeeA1 LYS 382 HG2 0.00 0.02 -0.20 -0.04 1.46 1.23 1jeeA1 LYS 382 HG3 0.00 -0.00 -0.02 -0.04 1.46 1.40 1jeeA1 LYS 382 HD2 0.00 -0.04 -0.04 -0.04 1.69 1.58 1jeeA1 LYS 382 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1jeeA1 LYS 382 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 1jeeA1 LYS 382 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1jeeA1 ILE 383 H 0.00 0.41 -0.14 -0.55 8.25 7.97 1jeeA1 ILE 383 HA -0.01 0.01 0.35 -0.75 4.18 3.78 1jeeA1 ILE 383 HB -0.03 0.09 0.14 -0.04 1.89 2.05 1jeeA1 ILE 383 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.40 1jeeA1 ILE 383 HG13 -0.01 0.12 0.10 -0.04 1.21 1.38 1jeeA1 ILE 383 HG23 -0.04 -0.03 -0.16 -0.04 0.93 0.67 1jeeA1 ILE 383 HD13 -0.03 -0.05 -0.15 -0.04 0.88 0.60 1jeeA1 LEU 384 H 0.01 0.48 -0.26 -0.55 8.37 8.05 1jeeA1 LEU 384 HA -0.01 -0.03 0.43 -0.75 4.35 3.99 1jeeA1 LEU 384 HB2 0.04 0.10 0.15 -0.04 1.64 1.89 1jeeA1 LEU 384 HB3 0.03 0.00 -0.03 -0.04 1.64 1.60 1jeeA1 LEU 384 HG 0.01 0.07 -0.05 -0.04 1.64 1.62 1jeeA1 LEU 384 HD13 0.15 -0.03 -0.12 -0.04 0.93 0.89 1jeeA1 LEU 384 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1jeeA1 ARG 385 H 0.01 0.67 0.05 -0.55 8.46 8.63 1jeeA1 ARG 385 HA -0.01 0.21 0.32 -0.75 4.34 4.11 1jeeA1 ARG 385 HB2 -0.01 0.02 0.10 -0.04 1.90 1.97 1jeeA1 ARG 385 HB3 -0.01 0.01 0.01 -0.04 1.80 1.77 1jeeA1 ARG 385 HG2 -0.02 0.02 0.04 -0.04 1.67 1.68 1jeeA1 ARG 385 HG3 -0.00 0.09 0.07 -0.04 1.67 1.79 1jeeA1 ARG 385 HD2 -0.01 -0.05 -0.08 -0.04 3.22 3.04 1jeeA1 ARG 385 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.16 1jeeA1 GLU 386 H -0.00 0.46 -0.34 -0.55 8.60 8.17 1jeeA1 GLU 386 HA -0.01 0.03 0.35 -0.75 4.29 3.91 1jeeA1 GLU 386 HB2 -0.01 -0.04 0.06 -0.04 2.09 2.07 1jeeA1 GLU 386 HB3 -0.01 0.12 0.11 -0.04 1.99 2.18 1jeeA1 GLU 386 HG2 -0.01 0.01 -0.22 -0.04 2.34 2.08 1jeeA1 GLU 386 HG3 -0.01 -0.02 0.03 -0.04 2.34 2.30 1jeeA1 SER 387 H -0.01 0.34 -0.31 -0.55 8.46 7.94 1jeeA1 SER 387 HA -0.01 0.10 0.77 -0.75 4.49 4.59 1jeeA1 SER 387 HB2 -0.01 0.05 0.11 -0.04 3.95 4.07 1jeeA1 SER 387 HB3 -0.01 -0.14 0.08 -0.04 3.93 3.81 1jeeA1 ASN 388 H -0.01 0.52 -0.16 -0.55 8.53 8.34 1jeeA1 ASN 388 HA -0.00 0.12 0.80 -0.75 4.76 4.93 1jeeA1 ASN 388 HB2 -0.00 -0.03 0.11 -0.04 2.88 2.92 1jeeA1 ASN 388 HB3 -0.00 -0.03 0.06 -0.04 2.79 2.78 1jeeA1 ASN 388 HD21 0.00 -0.13 -0.04 -0.04 7.03 6.83 1jeeA1 ASN 388 HD22 0.00 0.04 -0.01 -0.04 7.74 7.73 1jeeA1 PRO 389 HA -0.01 0.09 0.51 -0.51 4.44 4.52 1jeeA1 PRO 389 HB2 -0.00 0.05 -0.08 -0.04 2.28 2.21 1jeeA1 PRO 389 HB3 -0.00 -0.02 0.06 -0.04 2.02 2.01 1jeeA1 PRO 389 HG2 0.01 -0.04 -0.09 -0.04 2.03 1.86 1jeeA1 PRO 389 HG3 0.00 0.08 -0.03 -0.04 2.03 2.04 1jeeA1 PRO 389 HD2 -0.00 0.03 0.01 -0.04 3.68 3.68 1jeeA1 PRO 389 HD3 -0.01 0.16 -0.33 -0.04 3.65 3.44 1jeeA1 PRO 390 HA -0.06 0.13 0.54 -0.51 4.44 4.55 1jeeA1 PRO 390 HB2 -0.06 0.02 -0.07 -0.04 2.28 2.13 1jeeA1 PRO 390 HB3 -0.05 -0.11 0.08 -0.04 2.02 1.90 1jeeA1 PRO 390 HG2 -0.03 -0.01 -0.03 -0.04 2.03 1.92 1jeeA1 PRO 390 HG3 -0.03 -0.02 0.05 -0.04 2.03 1.99 1jeeA1 PRO 390 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 1jeeA1 PRO 390 HD3 -0.02 0.11 0.21 -0.04 3.65 3.91 1jeeA1 ARG 391 H -0.14 0.50 0.23 -0.55 8.46 8.49 1jeeA1 ARG 391 HA -0.23 -0.01 0.37 -0.75 4.34 3.72 1jeeA1 ARG 391 HB2 -0.28 -0.02 0.17 -0.04 1.90 1.74 1jeeA1 ARG 391 HB3 -0.62 -0.04 -0.38 -0.04 1.80 0.72 1jeeA1 ARG 391 HG2 -0.26 0.08 0.19 -0.04 1.67 1.63 1jeeA1 ARG 391 HG3 -0.44 0.07 0.11 -0.04 1.67 1.36 1jeeA1 ARG 391 HD2 -1.92 0.01 0.05 -0.04 3.22 1.32 1jeeA1 ARG 391 HD3 -0.49 -0.01 0.09 -0.04 3.22 2.77 1jeeA1 PRO 392 HA -0.00 0.28 0.42 -0.51 4.44 4.63 1jeeA1 PRO 392 HB2 -0.01 -0.04 0.03 -0.04 2.28 2.21 1jeeA1 PRO 392 HB3 -0.05 -0.01 -0.02 -0.04 2.02 1.91 1jeeA1 PRO 392 HG2 -0.03 0.03 -0.15 -0.04 2.03 1.83 1jeeA1 PRO 392 HG3 -0.05 -0.06 -0.05 -0.04 2.03 1.83 1jeeA1 PRO 392 HD2 -0.09 -0.14 -0.36 -0.04 3.68 3.04 1jeeA1 PRO 392 HD3 -0.11 0.15 0.07 -0.04 3.65 3.71 1jeeA1 LYS 393 H -0.01 0.50 -0.71 -0.55 8.42 7.65 1jeeA1 LYS 393 HA 0.04 0.15 0.89 -0.75 4.32 4.65 1jeeA1 LYS 393 HB2 -0.00 0.05 -0.02 -0.04 1.87 1.87 1jeeA1 LYS 393 HB3 0.01 -0.04 0.11 -0.04 1.79 1.82 1jeeA1 LYS 393 HG2 0.02 0.01 0.03 -0.04 1.46 1.48 1jeeA1 LYS 393 HG3 0.01 -0.04 -0.19 -0.04 1.46 1.19 1jeeA1 LYS 393 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1jeeA1 LYS 393 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1jeeA1 LYS 393 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 1jeeA1 LYS 393 HE3 -0.00 -0.06 -0.02 -0.04 2.99 2.86 1jeeA1 GLN 394 H 0.07 0.58 0.08 -0.55 8.47 8.65 1jeeA1 GLN 394 HA 0.08 0.05 0.69 -0.75 4.36 4.43 1jeeA1 GLN 394 HB2 0.11 0.07 0.19 -0.04 2.15 2.48 1jeeA1 GLN 394 HB3 0.27 0.00 0.09 -0.04 2.02 2.34 1jeeA1 GLN 394 HG2 0.05 -0.04 -0.04 -0.04 2.40 2.33 1jeeA1 GLN 394 HG3 -0.00 0.20 -0.40 -0.04 2.39 2.15 1jeeA1 GLN 394 HE21 -0.06 -0.19 0.03 -0.04 6.97 6.72 1jeeA1 GLN 394 HE22 -0.05 0.41 -0.08 -0.04 7.69 7.92 1jeeA1 GLY 395 H 0.10 0.12 0.22 -0.55 8.43 8.32 1jeeA1 GLY 395 HA2 -0.08 0.26 0.46 -0.51 4.01 4.14 1jeeA1 GLY 395 HA3 -0.03 -0.04 0.33 -0.51 4.01 3.76 1jeeA1 PHE 396 H -0.46 0.50 0.42 -0.55 8.34 8.24 1jeeA1 PHE 396 HA 0.02 0.17 0.54 -0.75 4.62 4.60 1jeeA1 PHE 396 HB2 -0.09 -0.05 0.21 -0.04 3.15 3.18 1jeeA1 PHE 396 HB3 -0.44 0.25 -0.14 -0.04 3.06 2.69 1jeeA1 PHE 396 HD2 -0.21 0.11 -0.41 -0.04 7.28 6.72 1jeeA1 PHE 396 HE2 -0.16 0.02 -0.19 -0.04 7.38 7.01 1jeeA1 PHE 396 HZ -0.48 -0.05 -0.15 -0.04 7.32 6.60 1jeeA1 SER 397 H 0.34 0.59 0.46 -0.55 8.46 9.31 1jeeA1 SER 397 HA 0.19 0.25 1.03 -0.75 4.49 5.20 1jeeA1 SER 397 HB2 0.16 -0.02 0.06 -0.04 3.95 4.11 1jeeA1 SER 397 HB3 0.20 -0.07 -0.05 -0.04 3.93 3.96 1jeeA1 ILE 398 H 0.28 0.65 0.38 -0.55 8.25 9.01 1jeeA1 ILE 398 HA 0.21 0.22 0.96 -0.75 4.18 4.81 1jeeA1 ILE 398 HB 0.27 -0.08 0.16 -0.04 1.89 2.19 1jeeA1 ILE 398 HG12 0.50 0.03 -0.23 -0.04 1.49 1.75 1jeeA1 ILE 398 HG13 0.42 -0.02 -0.10 -0.04 1.21 1.47 1jeeA1 ILE 398 HG23 0.10 -0.02 -0.13 -0.04 0.93 0.84 1jeeA1 ILE 398 HD13 0.02 0.05 -0.11 -0.04 0.88 0.80 1jeeA1 VAL 399 H 0.08 0.71 0.31 -0.55 8.24 8.79 1jeeA1 VAL 399 HA 0.09 0.27 1.01 -0.75 4.13 4.75 1jeeA1 VAL 399 HB -0.07 -0.06 0.05 -0.04 2.12 1.99 1jeeA1 VAL 399 HG13 -0.22 -0.00 -0.35 -0.04 0.97 0.36 1jeeA1 VAL 399 HG23 0.06 0.01 -0.18 -0.04 0.95 0.80 1jeeA1 LEU 400 H 0.04 0.79 0.17 -0.55 8.37 8.83 1jeeA1 LEU 400 HA -0.00 0.02 0.61 -0.75 4.35 4.23 1jeeA1 LEU 400 HB2 0.01 0.19 0.13 -0.04 1.64 1.93 1jeeA1 LEU 400 HB3 -0.00 -0.03 0.06 -0.04 1.64 1.63 1jeeA1 LEU 400 HG 0.04 0.03 -0.23 -0.04 1.64 1.44 1jeeA1 LEU 400 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1jeeA1 LEU 400 HD23 0.04 -0.03 -0.28 -0.04 0.89 0.58 1jeeA1 GLY 401 H -0.03 0.70 0.42 -0.55 8.43 8.97 1jeeA1 GLY 401 HA2 -0.08 -0.05 0.28 -0.51 4.01 3.66 1jeeA1 GLY 401 HA3 -0.05 -0.04 0.40 -0.51 4.01 3.81 1jeeA1 ASN 402 H -0.07 0.09 0.18 -0.55 8.53 8.19 1jeeA1 ASN 402 HA -0.03 0.17 0.50 -0.75 4.76 4.65 1jeeA1 ASN 402 HB2 -0.04 -0.09 0.15 -0.04 2.88 2.86 1jeeA1 ASN 402 HB3 -0.03 0.06 0.00 -0.04 2.79 2.79 1jeeA1 ASN 402 HD21 -0.05 -0.00 -0.02 -0.04 7.03 6.91 1jeeA1 ASN 402 HD22 -0.04 0.00 0.02 -0.04 7.74 7.68 1jeeA1 SER 403 H -0.03 -0.04 -0.09 -0.55 8.46 7.75 1jeeA1 SER 403 HA -0.02 0.13 0.35 -0.75 4.49 4.21 1jeeA1 SER 403 HB2 -0.02 0.04 0.10 -0.04 3.95 4.04 1jeeA1 SER 403 HB3 -0.02 -0.00 0.11 -0.04 3.93 3.97 1jeeA1 LEU 404 H -0.02 0.27 -0.75 -0.55 8.37 7.32 1jeeA1 LEU 404 HA -0.02 -0.08 0.45 -0.75 4.35 3.95 1jeeA1 LEU 404 HB2 -0.02 0.49 0.07 -0.04 1.64 2.13 1jeeA1 LEU 404 HB3 -0.02 0.00 -0.09 -0.04 1.64 1.49 1jeeA1 LEU 404 HG -0.01 -0.02 -0.03 -0.04 1.64 1.54 1jeeA1 LEU 404 HD13 -0.02 -0.02 0.01 -0.04 0.93 0.87 1jeeA1 LEU 404 HD23 -0.02 -0.04 -0.00 -0.04 0.89 0.78 1jeeA1 THR 405 H -0.02 0.57 0.38 -0.55 8.28 8.66 1jeeA1 THR 405 HA -0.02 0.21 0.77 -0.75 4.39 4.60 1jeeA1 THR 405 HB -0.02 -0.04 -0.39 -0.04 4.32 3.83 1jeeA1 THR 405 HG23 -0.02 -0.02 -0.18 -0.04 1.22 0.96 1jeeA1 VAL 406 H -0.02 0.10 0.11 -0.55 8.24 7.88 1jeeA1 VAL 406 HA -0.02 0.07 0.40 -0.75 4.13 3.82 1jeeA1 VAL 406 HB -0.03 -0.12 0.11 -0.04 2.12 2.04 1jeeA1 VAL 406 HG13 -0.03 0.06 0.01 -0.04 0.97 0.96 1jeeA1 VAL 406 HG23 -0.02 0.00 -0.29 -0.04 0.95 0.60 1jeeA1 SER 407 H -0.02 0.09 0.15 -0.55 8.46 8.12 1jeeA1 SER 407 HA -0.02 0.16 0.52 -0.75 4.49 4.41 1jeeA1 SER 407 HB2 -0.02 0.14 0.17 -0.04 3.95 4.20 1jeeA1 SER 407 HB3 -0.02 -0.04 0.23 -0.04 3.93 4.05 1jeeA1 ARG 408 H -0.02 0.28 0.24 -0.55 8.46 8.41 1jeeA1 ARG 408 HA -0.01 0.10 0.41 -0.75 4.34 4.08 1jeeA1 ARG 408 HB2 -0.02 -0.06 0.15 -0.04 1.90 1.93 1jeeA1 ARG 408 HB3 -0.01 0.02 0.12 -0.04 1.80 1.89 1jeeA1 ARG 408 HG2 -0.01 0.04 0.08 -0.04 1.67 1.73 1jeeA1 ARG 408 HG3 -0.01 0.10 0.08 -0.04 1.67 1.80 1jeeA1 ARG 408 HD2 -0.02 -0.12 0.08 -0.04 3.22 3.13 1jeeA1 ARG 408 HD3 -0.01 0.21 0.13 -0.04 3.22 3.50 1jeeA1 GLU 409 H -0.02 0.08 -0.11 -0.55 8.60 8.01 1jeeA1 GLU 409 HA -0.02 0.13 0.38 -0.75 4.29 4.03 1jeeA1 GLU 409 HB2 -0.02 -0.03 0.06 -0.04 2.09 2.06 1jeeA1 GLU 409 HB3 -0.02 0.08 0.05 -0.04 1.99 2.06 1jeeA1 GLU 409 HG2 -0.02 0.08 0.04 -0.04 2.34 2.40 1jeeA1 GLU 409 HG3 -0.02 0.02 0.04 -0.04 2.34 2.34 1jeeA1 GLN 410 H -0.02 0.06 -0.20 -0.55 8.47 7.75 1jeeA1 GLN 410 HA -0.03 0.11 0.50 -0.75 4.36 4.19 1jeeA1 GLN 410 HB2 -0.03 0.01 0.12 -0.04 2.15 2.21 1jeeA1 GLN 410 HB3 -0.03 0.02 0.01 -0.04 2.02 1.97 1jeeA1 GLN 410 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.32 1jeeA1 GLN 410 HG3 -0.02 0.04 0.04 -0.04 2.39 2.41 1jeeA1 GLN 410 HE21 -0.02 0.06 -0.04 -0.04 6.97 6.93 1jeeA1 GLN 410 HE22 -0.02 -0.04 -0.07 -0.04 7.69 7.52 1jeeA1 LEU 411 H -0.03 0.57 -0.14 -0.55 8.37 8.22 1jeeA1 LEU 411 HA -0.04 -0.01 0.40 -0.75 4.35 3.94 1jeeA1 LEU 411 HB2 -0.02 -0.04 0.03 -0.04 1.64 1.56 1jeeA1 LEU 411 HB3 -0.02 0.10 0.04 -0.04 1.64 1.73 1jeeA1 LEU 411 HG -0.02 0.04 -0.22 -0.04 1.64 1.40 1jeeA1 LEU 411 HD13 -0.03 -0.03 -0.00 -0.04 0.93 0.83 1jeeA1 LEU 411 HD23 -0.01 0.01 -0.10 -0.04 0.89 0.75 1jeeA1 SER 412 H -0.03 0.39 -0.44 -0.55 8.46 7.84 1jeeA1 SER 412 HA -0.02 0.05 0.37 -0.75 4.49 4.14 1jeeA1 SER 412 HB2 -0.02 0.14 0.21 -0.04 3.95 4.24 1jeeA1 SER 412 HB3 0.00 -0.04 -0.00 -0.04 3.93 3.84 1jeeA1 ILE 413 H -0.04 0.44 -0.03 -0.55 8.25 8.07 1jeeA1 ILE 413 HA -0.06 0.03 0.41 -0.75 4.18 3.81 1jeeA1 ILE 413 HB -0.05 0.04 0.17 -0.04 1.89 2.01 1jeeA1 ILE 413 HG12 -0.03 -0.01 0.06 -0.04 1.49 1.47 1jeeA1 ILE 413 HG13 -0.03 0.11 0.16 -0.04 1.21 1.41 1jeeA1 ILE 413 HG23 -0.05 -0.00 -0.06 -0.04 0.93 0.78 1jeeA1 ILE 413 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.77 1jeeA1 ALA 414 H -0.07 0.61 -0.16 -0.55 8.40 8.22 1jeeA1 ALA 414 HA -0.11 0.00 0.31 -0.75 4.34 3.79 1jeeA1 ALA 414 HB3 -0.08 0.01 0.04 -0.04 1.41 1.34 1jeeA1 LEU 415 H -0.17 0.51 -0.28 -0.55 8.37 7.89 1jeeA1 LEU 415 HA -0.52 -0.00 0.38 -0.75 4.35 3.45 1jeeA1 LEU 415 HB2 -0.20 0.12 0.14 -0.04 1.64 1.66 1jeeA1 LEU 415 HB3 -0.65 -0.01 -0.03 -0.04 1.64 0.91 1jeeA1 LEU 415 HG -0.12 0.05 0.03 -0.04 1.64 1.56 1jeeA1 LEU 415 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1jeeA1 LEU 415 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.68 1jeeA1 LEU 416 H -0.19 0.55 -0.11 -0.55 8.37 8.06 1jeeA1 LEU 416 HA -0.16 0.02 0.28 -0.75 4.35 3.73 1jeeA1 LEU 416 HB2 -0.04 -0.02 0.05 -0.04 1.64 1.58 1jeeA1 LEU 416 HB3 -0.09 0.04 0.18 -0.04 1.64 1.73 1jeeA1 LEU 416 HG -0.07 0.02 -0.30 -0.04 1.64 1.26 1jeeA1 LEU 416 HD13 0.04 0.00 -0.12 -0.04 0.93 0.81 1jeeA1 LEU 416 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 1jeeA1 SER 417 H -0.16 0.74 0.00 -0.55 8.46 8.49 1jeeA1 SER 417 HA -0.13 0.01 0.38 -0.75 4.49 4.00 1jeeA1 SER 417 HB2 -0.13 0.06 0.07 -0.04 3.95 3.91 1jeeA1 SER 417 HB3 -0.11 -0.03 -0.02 -0.04 3.93 3.72 1jeeA1 THR 418 H -0.32 0.50 -0.37 -0.55 8.28 7.53 1jeeA1 THR 418 HA -0.32 -0.00 0.38 -0.75 4.39 3.70 1jeeA1 THR 418 HB -0.46 0.07 0.16 -0.04 4.32 4.04 1jeeA1 THR 418 HG23 -0.21 -0.02 -0.14 -0.04 1.22 0.81 1jeeA1 PHE 419 H -0.60 0.73 0.05 -0.55 8.34 7.97 1jeeA1 PHE 419 HA -0.78 0.01 0.32 -0.75 4.62 3.41 1jeeA1 PHE 419 HB2 -0.83 0.03 0.03 -0.04 3.15 2.34 1jeeA1 PHE 419 HB3 -1.09 0.02 -0.06 -0.04 3.06 1.89 1jeeA1 PHE 419 HD2 -0.03 -0.03 -0.13 -0.04 7.28 7.04 1jeeA1 PHE 419 HE2 0.32 -0.05 -0.17 -0.04 7.38 7.44 1jeeA1 PHE 419 HZ 0.20 -0.06 -0.13 -0.04 7.32 7.28 1jeeA1 LEU 420 H -0.28 0.56 -0.35 -0.55 8.37 7.76 1jeeA1 LEU 420 HA -0.02 0.01 0.39 -0.75 4.35 3.97 1jeeA1 LEU 420 HB2 -0.14 0.12 0.13 -0.04 1.64 1.72 1jeeA1 LEU 420 HB3 -0.05 -0.08 0.00 -0.04 1.64 1.46 1jeeA1 LEU 420 HG -0.09 0.17 0.02 -0.04 1.64 1.70 1jeeA1 LEU 420 HD13 -0.05 -0.05 -0.10 -0.04 0.93 0.68 1jeeA1 LEU 420 HD23 0.08 -0.01 0.02 -0.04 0.89 0.94 1jeeA1 GLN 421 H -0.33 0.47 -0.28 -0.55 8.47 7.78 1jeeA1 GLN 421 HA -0.04 0.03 0.48 -0.75 4.36 4.08 1jeeA1 GLN 421 HB2 -0.02 -0.07 0.08 -0.04 2.15 2.11 1jeeA1 GLN 421 HB3 -0.09 -0.09 0.09 -0.04 2.02 1.90 1jeeA1 GLN 421 HG2 -0.35 0.24 0.28 -0.04 2.40 2.53 1jeeA1 GLN 421 HG3 -0.54 0.06 0.04 -0.04 2.39 1.91 1jeeA1 GLN 421 HE21 -0.05 -0.11 -0.02 -0.04 6.97 6.75 1jeeA1 GLN 421 HE22 -0.20 0.07 0.00 -0.04 7.69 7.52 1jeeA1 PHE 422 H -0.25 0.41 -0.37 -0.55 8.34 7.58 1jeeA1 PHE 422 HA 0.09 -0.01 0.53 -0.75 4.62 4.48 1jeeA1 PHE 422 HB2 -0.09 0.14 0.11 -0.04 3.15 3.27 1jeeA1 PHE 422 HB3 -0.14 0.02 0.06 -0.04 3.06 2.96 1jeeA1 PHE 422 HD2 -0.61 0.03 -0.11 -0.04 7.28 6.55 1jeeA1 PHE 422 HE2 -0.15 -0.08 -0.10 -0.04 7.38 7.01 1jeeA1 PHE 422 HZ -0.04 -0.11 -0.11 -0.04 7.32 7.02 1jeeA1 GLY 423 H 0.17 0.18 -0.14 -0.55 8.43 8.09 1jeeA1 GLY 423 HA2 0.14 -0.05 0.37 -0.51 4.01 3.97 1jeeA1 GLY 423 HA3 0.11 0.04 0.38 -0.51 4.01 4.03 1jeeA1 GLY 424 H 0.10 -0.18 0.25 -0.55 8.43 8.05 1jeeA1 GLY 424 HA2 0.06 0.00 0.34 -0.51 4.01 3.90 1jeeA1 GLY 424 HA3 0.10 0.33 0.89 -0.51 4.01 4.82 1jeeA1 GLY 425 H 0.08 -0.20 0.20 -0.55 8.43 7.97 1jeeA1 GLY 425 HA2 0.06 -0.06 0.35 -0.51 4.01 3.85 1jeeA1 GLY 425 HA3 0.05 0.15 0.46 -0.51 4.01 4.16 1jeeA1 ARG 426 H 0.09 0.03 -0.51 -0.55 8.46 7.52 1jeeA1 ARG 426 HA -0.06 0.21 0.55 -0.75 4.34 4.28 1jeeA1 ARG 426 HB2 0.03 0.21 -0.02 -0.04 1.90 2.08 1jeeA1 ARG 426 HB3 -0.03 -0.14 -0.07 -0.04 1.80 1.52 1jeeA1 ARG 426 HG2 -1.05 -0.16 -0.36 -0.04 1.67 0.06 1jeeA1 ARG 426 HG3 -0.27 0.32 0.11 -0.04 1.67 1.78 1jeeA1 ARG 426 HD2 0.13 -0.14 -0.13 -0.04 3.22 3.04 1jeeA1 ARG 426 HD3 -0.45 -0.17 -0.17 -0.04 3.22 2.39 1jeeA1 TYR 427 H -0.07 0.26 0.11 -0.55 8.29 8.03 1jeeA1 TYR 427 HA -0.11 0.09 0.75 -0.75 4.56 4.54 1jeeA1 TYR 427 HB2 -0.05 0.07 0.04 -0.04 3.06 3.08 1jeeA1 TYR 427 HB3 -0.08 -0.03 0.07 -0.04 2.98 2.90 1jeeA1 TYR 427 HD2 -0.03 -0.02 -0.24 -0.04 7.15 6.82 1jeeA1 TYR 427 HE2 0.01 -0.05 -0.06 -0.04 6.85 6.71 1jeeA1 TYR 428 H -0.35 0.15 0.17 -0.55 8.29 7.71 1jeeA1 TYR 428 HA -0.00 0.36 1.17 -0.75 4.56 5.34 1jeeA1 TYR 428 HB2 -0.03 -0.05 0.01 -0.04 3.06 2.95 1jeeA1 TYR 428 HB3 0.10 -0.06 -0.00 -0.04 2.98 2.98 1jeeA1 TYR 428 HD2 0.05 -0.01 -0.10 -0.04 7.15 7.05 1jeeA1 TYR 428 HE2 0.11 0.02 -0.16 -0.04 6.85 6.78 1jeeA1 LYS 429 H 0.13 0.57 0.31 -0.55 8.42 8.87 1jeeA1 LYS 429 HA 0.06 0.04 0.55 -0.75 4.32 4.22 1jeeA1 LYS 429 HB2 0.13 0.13 -0.17 -0.04 1.87 1.91 1jeeA1 LYS 429 HB3 -0.11 -0.02 -0.12 -0.04 1.79 1.49 1jeeA1 LYS 429 HG2 0.11 0.01 -0.63 -0.04 1.46 0.90 1jeeA1 LYS 429 HG3 0.08 -0.05 0.07 -0.04 1.46 1.52 1jeeA1 LYS 429 HD2 0.09 0.02 -0.05 -0.04 1.69 1.71 1jeeA1 LYS 429 HD3 -0.13 -0.04 -0.12 -0.04 1.68 1.35 1jeeA1 LYS 429 HE2 0.19 -0.03 -0.02 -0.04 2.99 3.09 1jeeA1 LYS 429 HE3 0.17 0.01 0.03 -0.04 2.99 3.16 1jeeA1 ILE 430 H 0.06 0.16 0.16 -0.55 8.25 8.08 1jeeA1 ILE 430 HA 0.10 0.20 0.79 -0.75 4.18 4.52 1jeeA1 ILE 430 HB 0.03 -0.03 0.16 -0.04 1.89 2.01 1jeeA1 ILE 430 HG12 0.03 -0.02 0.07 -0.04 1.49 1.53 1jeeA1 ILE 430 HG13 0.01 -0.02 0.01 -0.04 1.21 1.17 1jeeA1 ILE 430 HG23 0.03 -0.01 -0.00 -0.04 0.93 0.91 1jeeA1 ILE 430 HD13 0.01 -0.02 -0.14 -0.04 0.88 0.69 1jeeA1 PHE 431 H 0.21 0.57 0.18 -0.55 8.34 8.75 1jeeA1 PHE 431 HA -0.00 0.15 0.89 -0.75 4.62 4.90 1jeeA1 PHE 431 HB2 -0.07 0.07 -0.19 -0.04 3.15 2.91 1jeeA1 PHE 431 HB3 0.06 -0.04 0.02 -0.04 3.06 3.06 1jeeA1 PHE 431 HD2 0.04 -0.02 -0.16 -0.04 7.28 7.10 1jeeA1 PHE 431 HE2 0.16 -0.02 -0.19 -0.04 7.38 7.29 1jeeA1 PHE 431 HZ 0.14 0.07 -0.06 -0.04 7.32 7.42 1jeeA1 GLU 432 H -0.29 0.25 0.08 -0.55 8.60 8.09 1jeeA1 GLU 432 HA -0.19 0.06 0.83 -0.75 4.29 4.25 1jeeA1 GLU 432 HB2 -0.17 0.06 0.14 -0.04 2.09 2.08 1jeeA1 GLU 432 HB3 -0.17 -0.05 0.01 -0.04 1.99 1.74 1jeeA1 GLU 432 HG2 -0.08 -0.01 -0.04 -0.04 2.34 2.16 1jeeA1 GLU 432 HG3 -0.06 0.01 -0.18 -0.04 2.34 2.06 1jeeA1 HIS 433 H -0.44 0.16 0.13 -0.55 8.41 7.72 1jeeA1 HIS 433 HA -0.23 0.26 0.64 -0.75 4.63 4.54 1jeeA1 HIS 433 HB2 0.09 -0.07 -0.05 -0.04 3.26 3.19 1jeeA1 HIS 433 HB3 0.19 0.13 -0.11 -0.04 3.20 3.37 1jeeA1 HIS 433 HD2 0.36 0.12 0.02 -0.04 6.97 7.42 1jeeA1 HIS 433 HE1 0.20 0.17 -0.17 -0.04 7.75 7.91 1jeeA1 ASN 434 H -0.37 0.10 -0.02 -0.55 8.53 7.69 1jeeA1 ASN 434 HA -0.04 0.05 0.29 -0.75 4.76 4.31 1jeeA1 ASN 434 HB2 -0.01 0.16 -0.16 -0.04 2.88 2.83 1jeeA1 ASN 434 HB3 -0.00 0.02 0.16 -0.04 2.79 2.93 1jeeA1 ASN 434 HD21 -0.08 0.01 -0.10 -0.04 7.03 6.83 1jeeA1 ASN 434 HD22 -0.06 0.05 -0.14 -0.04 7.74 7.55 1jeeA1 ASN 435 H 0.77 0.03 -0.35 -0.55 8.53 8.43 1jeeA1 ASN 435 HA 0.25 -0.03 0.20 -0.75 4.76 4.42 1jeeA1 ASN 435 HB2 0.13 0.06 -0.39 -0.04 2.88 2.64 1jeeA1 ASN 435 HB3 0.10 0.04 0.20 -0.04 2.79 3.09 1jeeA1 ASN 435 HD21 0.24 -0.19 0.16 -0.04 7.03 7.20 1jeeA1 ASN 435 HD22 0.29 0.05 0.00 -0.04 7.74 8.04 1jeeA1 LYS 436 H 0.12 0.58 -0.50 -0.55 8.42 8.06 1jeeA1 LYS 436 HA 0.04 0.12 0.76 -0.75 4.32 4.48 1jeeA1 LYS 436 HB2 0.04 -0.02 0.18 -0.04 1.87 2.03 1jeeA1 LYS 436 HB3 0.02 -0.06 0.09 -0.04 1.79 1.81 1jeeA1 LYS 436 HG2 0.03 0.00 0.02 -0.04 1.46 1.47 1jeeA1 LYS 436 HG3 0.04 0.23 0.03 -0.04 1.46 1.73 1jeeA1 LYS 436 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 1jeeA1 LYS 436 HD3 0.01 -0.04 0.01 -0.04 1.68 1.63 1jeeA1 LYS 436 HE2 0.01 -0.01 0.02 -0.04 2.99 2.97 1jeeA1 LYS 436 HE3 -0.00 -0.01 0.03 -0.04 2.99 2.97 1jeeA1 THR 437 H 0.01 0.28 0.18 -0.55 8.28 8.20 1jeeA1 THR 437 HA -0.04 0.01 0.30 -0.75 4.39 3.91 1jeeA1 THR 437 HB -0.04 0.05 0.11 -0.04 4.32 4.40 1jeeA1 THR 437 HG23 -0.01 0.02 0.11 -0.04 1.22 1.29 1jeeA1 GLU 438 H 0.01 0.07 -0.36 -0.55 8.60 7.77 1jeeA1 GLU 438 HA 0.01 0.13 0.40 -0.75 4.29 4.07 1jeeA1 GLU 438 HB2 0.02 0.07 0.04 -0.04 2.09 2.18 1jeeA1 GLU 438 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 1jeeA1 GLU 438 HG2 0.02 -0.12 -0.01 -0.04 2.34 2.19 1jeeA1 GLU 438 HG3 0.03 0.05 -0.13 -0.04 2.34 2.25 1jeeA1 LEU 439 H 0.05 0.51 -0.32 -0.55 8.37 8.06 1jeeA1 LEU 439 HA 0.21 0.18 0.72 -0.75 4.35 4.71 1jeeA1 LEU 439 HB2 0.09 0.13 0.21 -0.04 1.64 2.02 1jeeA1 LEU 439 HB3 0.09 -0.04 -0.02 -0.04 1.64 1.63 1jeeA1 LEU 439 HG 0.04 -0.11 -0.10 -0.04 1.64 1.43 1jeeA1 LEU 439 HD13 -0.07 0.07 0.04 -0.04 0.93 0.92 1jeeA1 LEU 439 HD23 0.06 0.02 -0.04 -0.04 0.89 0.89 1jeeA1 LEU 440 H 0.04 0.43 0.05 -0.55 8.37 8.35 1jeeA1 LEU 440 HA -0.02 0.02 0.33 -0.75 4.35 3.92 1jeeA1 LEU 440 HB2 -0.14 0.01 0.03 -0.04 1.64 1.51 1jeeA1 LEU 440 HB3 -0.39 0.04 -0.17 -0.04 1.64 1.08 1jeeA1 LEU 440 HG -0.04 0.04 -0.17 -0.04 1.64 1.43 1jeeA1 LEU 440 HD13 -0.15 -0.02 -0.26 -0.04 0.93 0.46 1jeeA1 LEU 440 HD23 -0.60 -0.01 -0.11 -0.04 0.89 0.13 1jeeA1 SER 441 H -0.04 0.60 -0.20 -0.55 8.46 8.28 1jeeA1 SER 441 HA -0.10 0.18 0.39 -0.75 4.49 4.22 1jeeA1 SER 441 HB2 -0.05 -0.02 0.10 -0.04 3.95 3.94 1jeeA1 SER 441 HB3 -0.05 -0.02 0.12 -0.04 3.93 3.93 1jeeA1 LEU 442 H 0.04 0.37 -0.78 -0.55 8.37 7.45 1jeeA1 LEU 442 HA -0.08 0.11 0.68 -0.75 4.35 4.31 1jeeA1 LEU 442 HB2 0.20 0.25 0.09 -0.04 1.64 2.13 1jeeA1 LEU 442 HB3 -0.01 -0.08 0.05 -0.04 1.64 1.56 1jeeA1 LEU 442 HG 0.04 0.11 -0.01 -0.04 1.64 1.74 1jeeA1 LEU 442 HD13 0.17 -0.03 0.05 -0.04 0.93 1.08 1jeeA1 LEU 442 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.75 1jeeA1 ILE 443 H -0.06 0.52 -0.13 -0.55 8.25 8.03 1jeeA1 ILE 443 HA -0.16 0.02 0.31 -0.75 4.18 3.58 1jeeA1 ILE 443 HB -0.14 0.08 0.12 -0.04 1.89 1.90 1jeeA1 ILE 443 HG12 -0.11 -0.04 -0.02 -0.04 1.49 1.28 1jeeA1 ILE 443 HG13 0.02 0.09 0.12 -0.04 1.21 1.40 1jeeA1 ILE 443 HG23 -0.01 0.00 -0.19 -0.04 0.93 0.69 1jeeA1 ILE 443 HD13 -0.05 -0.03 -0.05 -0.04 0.88 0.71 1jeeA1 GLN 444 H -0.08 0.20 -0.20 -0.55 8.47 7.84 1jeeA1 GLN 444 HA -0.03 0.15 0.48 -0.75 4.36 4.20 1jeeA1 GLN 444 HB2 -0.06 0.04 0.09 -0.04 2.15 2.18 1jeeA1 GLN 444 HB3 -0.04 0.04 0.03 -0.04 2.02 2.00 1jeeA1 GLN 444 HG2 -0.05 -0.07 0.09 -0.04 2.40 2.33 1jeeA1 GLN 444 HG3 -0.03 -0.08 0.10 -0.04 2.39 2.34 1jeeA1 GLN 444 HE21 0.01 0.64 0.05 -0.04 6.97 7.64 1jeeA1 GLN 444 HE22 -0.00 0.63 0.08 -0.04 7.69 8.36 1jeeA1 ASP 445 H -0.11 0.25 -0.45 -0.55 8.40 7.54 1jeeA1 ASP 445 HA -0.13 0.07 0.46 -0.75 4.63 4.27 1jeeA1 ASP 445 HB2 -0.30 0.21 0.21 -0.04 2.71 2.80 1jeeA1 ASP 445 HB3 -0.30 -0.02 0.02 -0.04 2.70 2.36 1jeeA1 PHE 446 H -0.09 0.41 -0.10 -0.55 8.34 8.01 1jeeA1 PHE 446 HA -0.12 0.05 0.38 -0.75 4.62 4.17 1jeeA1 PHE 446 HB2 -0.23 0.12 0.10 -0.04 3.15 3.10 1jeeA1 PHE 446 HB3 -0.16 0.02 -0.14 -0.04 3.06 2.74 1jeeA1 PHE 446 HD2 -0.29 0.03 -0.09 -0.04 7.28 6.89 1jeeA1 PHE 446 HE2 -0.12 -0.02 -0.08 -0.04 7.38 7.12 1jeeA1 PHE 446 HZ 0.01 -0.03 -0.06 -0.04 7.32 7.20 1jeeA1 ILE 447 H 0.03 0.41 -0.09 -0.55 8.25 8.05 1jeeA1 ILE 447 HA -0.01 0.15 0.41 -0.75 4.18 3.97 1jeeA1 ILE 447 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 1jeeA1 ILE 447 HG12 -0.02 0.04 -0.11 -0.04 1.49 1.36 1jeeA1 ILE 447 HG13 0.00 0.16 0.04 -0.04 1.21 1.37 1jeeA1 ILE 447 HG23 0.06 0.03 -0.29 -0.04 0.93 0.69 1jeeA1 ILE 447 HD13 0.04 -0.02 -0.20 -0.04 0.88 0.67 1jeeA1 GLY 448 H -0.03 0.45 -0.41 -0.55 8.43 7.89 1jeeA1 GLY 448 HA2 -0.01 0.02 0.43 -0.51 4.01 3.94 1jeeA1 GLY 448 HA3 -0.04 -0.01 0.35 -0.51 4.01 3.80 1jeeA1 SER 449 H -0.05 0.27 -0.34 -0.55 8.46 7.80 1jeeA1 SER 449 HA -0.05 0.06 0.62 -0.75 4.49 4.37 1jeeA1 SER 449 HB2 -0.04 -0.02 0.15 -0.04 3.95 4.00 1jeeA1 SER 449 HB3 -0.08 -0.09 0.17 -0.04 3.93 3.89 1jeeA1 GLY 450 H -0.01 0.35 -0.49 -0.55 8.43 7.73 1jeeA1 GLY 450 HA2 0.00 0.02 0.22 -0.51 4.01 3.75 1jeeA1 GLY 450 HA3 -0.01 0.15 0.51 -0.51 4.01 4.16 1jeeA1 SER 451 H -0.01 0.31 -0.14 -0.55 8.46 8.07 1jeeA1 SER 451 HA -0.16 0.11 0.65 -0.75 4.49 4.33 1jeeA1 SER 451 HB2 0.08 -0.14 -0.11 -0.04 3.95 3.74 1jeeA1 SER 451 HB3 0.01 0.03 -0.04 -0.04 3.93 3.89 1jeeA1 GLY 452 H -0.39 0.65 0.34 -0.55 8.43 8.49 1jeeA1 GLY 452 HA2 -0.95 0.22 1.05 -0.51 4.01 3.83 1jeeA1 GLY 452 HA3 -0.69 -0.01 0.30 -0.51 4.01 3.10 1jeeA1 LEU 453 H -0.21 0.79 0.42 -0.55 8.37 8.82 1jeeA1 LEU 453 HA 0.01 0.26 1.17 -0.75 4.35 5.04 1jeeA1 LEU 453 HB2 0.00 -0.03 0.14 -0.04 1.64 1.71 1jeeA1 LEU 453 HB3 0.01 -0.07 -0.02 -0.04 1.64 1.52 1jeeA1 LEU 453 HG -0.17 0.11 -0.23 -0.04 1.64 1.31 1jeeA1 LEU 453 HD13 -0.32 -0.02 -0.05 -0.04 0.93 0.50 1jeeA1 LEU 453 HD23 -0.53 0.01 -0.21 -0.04 0.89 0.12 1jeeA1 ILE 454 H 0.15 0.77 0.40 -0.55 8.25 9.02 1jeeA1 ILE 454 HA 0.22 0.17 0.96 -0.75 4.18 4.78 1jeeA1 ILE 454 HB 0.12 -0.08 0.18 -0.04 1.89 2.08 1jeeA1 ILE 454 HG12 0.36 0.03 -0.12 -0.04 1.49 1.72 1jeeA1 ILE 454 HG13 0.35 0.03 -0.36 -0.04 1.21 1.18 1jeeA1 ILE 454 HG23 0.08 -0.00 -0.06 -0.04 0.93 0.90 1jeeA1 ILE 454 HD13 0.05 0.01 -0.19 -0.04 0.88 0.71 1jeeA1 ILE 455 H 0.18 0.79 0.28 -0.55 8.25 8.96 1jeeA1 ILE 455 HA 0.20 0.25 1.00 -0.75 4.18 4.88 1jeeA1 ILE 455 HB 0.25 -0.00 0.18 -0.04 1.89 2.28 1jeeA1 ILE 455 HG12 0.48 0.14 0.00 -0.04 1.49 2.07 1jeeA1 ILE 455 HG13 0.26 -0.09 -0.29 -0.04 1.21 1.06 1jeeA1 ILE 455 HG23 0.45 -0.02 0.03 -0.04 0.93 1.34 1jeeA1 ILE 455 HD13 0.39 -0.00 -0.09 -0.04 0.88 1.13 1jeeA1 PRO 456 HA 0.03 0.05 0.46 -0.51 4.44 4.47 1jeeA1 PRO 456 HB2 -0.01 -0.02 0.01 -0.04 2.28 2.22 1jeeA1 PRO 456 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1jeeA1 PRO 456 HG2 -0.03 -0.03 0.05 -0.04 2.03 1.97 1jeeA1 PRO 456 HG3 -0.01 0.02 -0.01 -0.04 2.03 1.98 1jeeA1 PRO 456 HD2 0.08 0.29 0.27 -0.04 3.68 4.29 1jeeA1 PRO 456 HD3 0.06 0.21 0.11 -0.04 3.65 3.99 1jeeA1 ASN 457 H 0.08 0.16 -0.24 -0.55 8.53 7.99 1jeeA1 ASN 457 HA 0.01 0.32 0.83 -0.75 4.76 5.17 1jeeA1 ASN 457 HB2 -0.05 -0.14 -0.02 -0.04 2.88 2.63 1jeeA1 ASN 457 HB3 0.04 0.06 0.07 -0.04 2.79 2.91 1jeeA1 ASN 457 HD21 -0.01 -0.04 0.03 -0.04 7.03 6.97 1jeeA1 ASN 457 HD22 -0.01 -0.01 0.12 -0.04 7.74 7.79 1jeeA1 GLN 458 H -0.03 0.12 0.09 -0.55 8.47 8.11 1jeeA1 GLN 458 HA -0.41 0.12 0.45 -0.75 4.36 3.77 1jeeA1 GLN 458 HB2 -0.14 -0.03 -0.07 -0.04 2.15 1.87 1jeeA1 GLN 458 HB3 -0.46 0.05 0.06 -0.04 2.02 1.63 1jeeA1 GLN 458 HG2 -0.22 0.09 -0.15 -0.04 2.40 2.08 1jeeA1 GLN 458 HG3 -0.11 0.01 0.02 -0.04 2.39 2.27 1jeeA1 GLN 458 HE21 -0.20 0.01 -0.01 -0.04 6.97 6.72 1jeeA1 GLN 458 HE22 -0.42 0.08 -0.00 -0.04 7.69 7.31 1jeeA1 TRP 459 H -1.04 0.20 0.11 -0.55 7.97 6.70 1jeeA1 TRP 459 HA 0.10 0.09 0.77 -0.75 4.62 4.82 1jeeA1 TRP 459 HB2 -0.12 0.01 -0.03 -0.04 3.23 3.05 1jeeA1 TRP 459 HB3 -0.56 -0.01 -0.05 -0.04 3.23 2.58 1jeeA1 TRP 459 HD1 -0.03 0.07 -0.31 -0.04 7.22 6.91 1jeeA1 TRP 459 HE1 -0.02 0.04 -0.01 -0.04 10.20 10.17 1jeeA1 TRP 459 HE3 -0.44 -0.02 -0.08 -0.04 7.59 7.01 1jeeA1 TRP 459 HZ2 -0.02 0.09 -0.10 -0.04 7.44 7.37 1jeeA1 TRP 459 HZ3 0.03 0.04 -0.08 -0.04 7.13 7.08 1jeeA1 TRP 459 HH2 0.00 0.08 -0.14 -0.04 7.19 7.09 1jeeA1 GLU 460 H 0.21 0.12 0.11 -0.55 8.60 8.50 1jeeA1 GLU 460 HA 0.08 0.08 0.41 -0.75 4.29 4.11 1jeeA1 GLU 460 HB2 0.12 0.01 0.12 -0.04 2.09 2.29 1jeeA1 GLU 460 HB3 0.08 -0.03 0.10 -0.04 1.99 2.10 1jeeA1 GLU 460 HG2 0.11 0.00 0.09 -0.04 2.34 2.50 1jeeA1 GLU 460 HG3 0.07 0.07 0.05 -0.04 2.34 2.49 1jeeA1 ASP 461 H 0.07 0.17 0.20 -0.55 8.40 8.29 1jeeA1 ASP 461 HA 0.15 0.12 0.43 -0.75 4.63 4.58 1jeeA1 ASP 461 HB2 0.05 -0.01 0.10 -0.04 2.71 2.81 1jeeA1 ASP 461 HB3 0.06 0.07 0.07 -0.04 2.70 2.85 1jeeA1 ASP 462 H 0.08 0.05 -0.31 -0.55 8.40 7.67 1jeeA1 ASP 462 HA 0.05 0.15 0.48 -0.75 4.63 4.56 1jeeA1 ASP 462 HB2 0.04 0.07 0.10 -0.04 2.71 2.87 1jeeA1 ASP 462 HB3 0.04 0.00 0.07 -0.04 2.70 2.78 1jeeA1 LYS 463 H 0.13 0.45 -0.42 -0.55 8.42 8.03 1jeeA1 LYS 463 HA -0.00 0.19 0.77 -0.75 4.32 4.52 1jeeA1 LYS 463 HB2 0.13 0.13 -0.03 -0.04 1.87 2.06 1jeeA1 LYS 463 HB3 -0.09 -0.05 -0.01 -0.04 1.79 1.60 1jeeA1 LYS 463 HG2 0.06 -0.11 -0.15 -0.04 1.46 1.22 1jeeA1 LYS 463 HG3 0.07 -0.01 0.01 -0.04 1.46 1.48 1jeeA1 LYS 463 HD2 -0.02 -0.07 -0.01 -0.04 1.69 1.55 1jeeA1 LYS 463 HD3 -0.00 0.08 -0.04 -0.04 1.68 1.67 1jeeA1 LYS 463 HE2 0.01 -0.04 0.05 -0.04 2.99 2.97 1jeeA1 LYS 463 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.93 1jeeA1 ASP 464 H 0.21 0.21 -0.16 -0.55 8.40 8.11 1jeeA1 ASP 464 HA 0.22 0.00 0.25 -0.75 4.63 4.35 1jeeA1 ASP 464 HB2 0.32 -0.06 0.13 -0.04 2.71 3.06 1jeeA1 ASP 464 HB3 0.16 0.09 0.05 -0.04 2.70 2.96 1jeeA1 SER 465 H 0.02 0.09 -0.60 -0.55 8.46 7.42 1jeeA1 SER 465 HA 0.00 0.13 0.45 -0.75 4.49 4.31 1jeeA1 SER 465 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 1jeeA1 SER 465 HB3 0.02 -0.02 0.02 -0.04 3.93 3.91 1jeeA1 VAL 466 H -0.12 0.58 -0.09 -0.55 8.24 8.06 1jeeA1 VAL 466 HA -0.09 0.06 0.39 -0.75 4.13 3.74 1jeeA1 VAL 466 HB -0.24 -0.01 -0.06 -0.04 2.12 1.77 1jeeA1 VAL 466 HG13 -0.11 -0.03 0.00 -0.04 0.97 0.80 1jeeA1 VAL 466 HG23 -0.08 -0.00 0.09 -0.04 0.95 0.92 1jeeA1 VAL 467 H -0.26 0.26 -0.53 -0.55 8.24 7.17 1jeeA1 VAL 467 HA -0.24 0.14 0.82 -0.75 4.13 4.10 1jeeA1 VAL 467 HB -0.56 0.05 -0.03 -0.04 2.12 1.54 1jeeA1 VAL 467 HG13 -0.33 0.00 -0.27 -0.04 0.97 0.33 1jeeA1 VAL 467 HG23 -1.17 0.00 -0.19 -0.04 0.95 -0.45 1jeeA1 GLY 468 H -0.09 0.11 0.09 -0.55 8.43 8.00 1jeeA1 GLY 468 HA2 -0.02 0.07 0.53 -0.51 4.01 4.09 1jeeA1 GLY 468 HA3 -0.03 0.03 0.34 -0.51 4.01 3.84 1jeeA1 LYS 469 H 0.03 0.00 0.19 -0.55 8.42 8.08 1jeeA1 LYS 469 HA 0.08 0.06 0.29 -0.75 4.32 3.99 1jeeA1 LYS 469 HB2 0.03 0.00 0.06 -0.04 1.87 1.92 1jeeA1 LYS 469 HB3 0.06 0.03 0.13 -0.04 1.79 1.97 1jeeA1 LYS 469 HG2 0.03 -0.01 -0.05 -0.04 1.46 1.39 1jeeA1 LYS 469 HG3 0.03 0.01 0.01 -0.04 1.46 1.47 1jeeA1 LYS 469 HD2 0.03 0.05 0.09 -0.04 1.69 1.82 1jeeA1 LYS 469 HD3 0.02 0.00 0.29 -0.04 1.68 1.95 1jeeA1 LYS 469 HE2 0.03 0.01 0.01 -0.04 2.99 3.00 1jeeA1 LYS 469 HE3 0.02 0.04 0.03 -0.04 2.99 3.04 1jeeA1 GLN 470 H 0.01 -0.03 -0.59 -0.55 8.47 7.32 1jeeA1 GLN 470 HA 0.01 -0.05 0.38 -0.75 4.36 3.94 1jeeA1 GLN 470 HB2 0.02 -0.05 0.03 -0.04 2.15 2.11 1jeeA1 GLN 470 HB3 0.01 -0.00 0.02 -0.04 2.02 2.01 1jeeA1 GLN 470 HG2 0.03 0.02 -0.08 -0.04 2.40 2.33 1jeeA1 GLN 470 HG3 0.06 0.11 -0.43 -0.04 2.39 2.08 1jeeA1 GLN 470 HE21 0.04 -0.00 -0.02 -0.04 6.97 6.95 1jeeA1 GLN 470 HE22 0.04 0.06 -0.03 -0.04 7.69 7.71 1jeeA1 ASN 471 H -0.01 0.09 0.19 -0.55 8.53 8.25 1jeeA1 ASN 471 HA -0.08 0.01 0.35 -0.75 4.76 4.28 1jeeA1 ASN 471 HB2 0.12 0.08 -0.24 -0.04 2.88 2.80 1jeeA1 ASN 471 HB3 0.25 0.01 0.37 -0.04 2.79 3.38 1jeeA1 ASN 471 HD21 0.32 -0.03 0.03 -0.04 7.03 7.31 1jeeA1 ASN 471 HD22 0.35 0.40 0.10 -0.04 7.74 8.54 1jeeA1 VAL 472 H -0.24 0.35 -0.23 -0.55 8.24 7.57 1jeeA1 VAL 472 HA 0.00 0.08 0.88 -0.75 4.13 4.34 1jeeA1 VAL 472 HB 0.03 0.12 0.01 -0.04 2.12 2.23 1jeeA1 VAL 472 HG13 0.24 -0.06 -0.24 -0.04 0.97 0.87 1jeeA1 VAL 472 HG23 0.08 0.07 -0.29 -0.04 0.95 0.78 1jeeA1 TYR 473 H 0.15 0.74 0.28 -0.55 8.29 8.91 1jeeA1 TYR 473 HA 0.03 0.17 1.08 -0.75 4.56 5.08 1jeeA1 TYR 473 HB2 -0.06 0.02 0.09 -0.04 3.06 3.06 1jeeA1 TYR 473 HB3 -0.19 -0.07 -0.03 -0.04 2.98 2.66 1jeeA1 TYR 473 HD2 0.13 0.06 -0.02 -0.04 7.15 7.29 1jeeA1 TYR 473 HE2 0.07 0.07 -0.03 -0.04 6.85 6.92 1jeeA1 LEU 474 H 0.04 0.14 0.23 -0.55 8.37 8.23 1jeeA1 LEU 474 HA -0.03 0.17 0.85 -0.75 4.35 4.59 1jeeA1 LEU 474 HB2 -0.04 0.12 0.08 -0.04 1.64 1.76 1jeeA1 LEU 474 HB3 -0.03 -0.16 0.22 -0.04 1.64 1.63 1jeeA1 LEU 474 HG -0.11 0.04 -0.05 -0.04 1.64 1.48 1jeeA1 LEU 474 HD13 -0.05 -0.02 -0.23 -0.04 0.93 0.59 1jeeA1 LEU 474 HD23 -0.11 -0.00 -0.07 -0.04 0.89 0.68 1jeeA1 LEU 475 H -0.03 0.73 0.34 -0.55 8.37 8.87 1jeeA1 LEU 475 HA -0.08 0.32 0.86 -0.75 4.35 4.70 1jeeA1 LEU 475 HB2 -0.03 0.03 0.00 -0.04 1.64 1.61 1jeeA1 LEU 475 HB3 -0.01 0.02 0.22 -0.04 1.64 1.83 1jeeA1 LEU 475 HG -0.02 -0.09 -0.20 -0.04 1.64 1.29 1jeeA1 LEU 475 HD13 -0.04 0.07 -0.07 -0.04 0.93 0.85 1jeeA1 LEU 475 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.74 1jeeA1 ASP 476 H -0.04 0.71 0.27 -0.55 8.40 8.79 1jeeA1 ASP 476 HA -0.03 0.07 0.62 -0.75 4.63 4.53 1jeeA1 ASP 476 HB2 -0.04 0.07 -0.55 -0.04 2.71 2.14 1jeeA1 ASP 476 HB3 -0.03 0.06 -0.18 -0.04 2.70 2.51 1jeeA1 THR 477 H -0.02 0.06 0.10 -0.55 8.28 7.87 1jeeA1 THR 477 HA -0.01 0.27 0.65 -0.75 4.39 4.55 1jeeA1 THR 477 HB -0.01 0.13 -0.02 -0.04 4.32 4.38 1jeeA1 THR 477 HG23 -0.01 -0.02 -0.34 -0.04 1.22 0.80 1jeeA1 SER 478 H -0.02 -0.14 -0.13 -0.55 8.46 7.63 1jeeA1 SER 478 HA -0.01 0.09 0.37 -0.75 4.49 4.19 1jeeA1 SER 478 HB2 -0.01 0.06 0.07 -0.04 3.95 4.02 1jeeA1 SER 478 HB3 -0.02 -0.05 -0.02 -0.04 3.93 3.80 1jeeA1 SER 479 H -0.00 0.11 0.17 -0.55 8.46 8.19 1jeeA1 SER 479 HA 0.01 0.22 0.50 -0.75 4.49 4.46 1jeeA1 SER 479 HB2 0.01 0.07 0.09 -0.04 3.95 4.08 1jeeA1 SER 479 HB3 0.01 0.01 0.13 -0.04 3.93 4.04 1jeeA1 SER 480 H -0.00 -0.07 -0.19 -0.55 8.46 7.65 1jeeA1 SER 480 HA 0.01 0.25 0.57 -0.75 4.49 4.57 1jeeA1 SER 480 HB2 0.01 0.06 0.11 -0.04 3.95 4.09 1jeeA1 SER 480 HB3 0.01 -0.03 0.03 -0.04 3.93 3.90 1jeeA1 ALA 481 H -0.00 0.25 -0.90 -0.55 8.40 7.20 1jeeA1 ALA 481 HA -0.02 -0.01 0.52 -0.75 4.34 4.07 1jeeA1 ALA 481 HB3 -0.03 -0.00 -0.19 -0.04 1.41 1.15 1jeeA1 ASP 482 H -0.01 0.08 0.28 -0.55 8.40 8.19 1jeeA1 ASP 482 HA 0.07 0.12 0.46 -0.75 4.63 4.53 1jeeA1 ASP 482 HB2 0.02 -0.08 0.14 -0.04 2.71 2.74 1jeeA1 ASP 482 HB3 0.23 0.08 0.07 -0.04 2.70 3.03 1jeeA1 ILE 483 H -0.13 0.44 -0.05 -0.55 8.25 7.96 1jeeA1 ILE 483 HA -0.20 0.19 0.74 -0.75 4.18 4.14 1jeeA1 ILE 483 HB -0.23 -0.12 0.11 -0.04 1.89 1.61 1jeeA1 ILE 483 HG12 -1.75 0.12 -0.14 -0.04 1.49 -0.31 1jeeA1 ILE 483 HG13 -0.99 -0.10 -0.39 -0.04 1.21 -0.32 1jeeA1 ILE 483 HG23 -0.13 0.00 -0.21 -0.04 0.93 0.55 1jeeA1 ILE 483 HD13 -0.54 -0.00 -0.12 -0.04 0.88 0.18 1jeeA1 GLN 484 H -0.02 0.21 -0.04 -0.55 8.47 8.07 1jeeA1 GLN 484 HA -0.02 0.28 0.68 -0.75 4.36 4.54 1jeeA1 GLN 484 HB2 0.00 0.07 0.02 -0.04 2.15 2.20 1jeeA1 GLN 484 HB3 0.01 -0.07 0.03 -0.04 2.02 1.95 1jeeA1 GLN 484 HG2 0.00 0.08 -0.11 -0.04 2.40 2.33 1jeeA1 GLN 484 HG3 -0.00 0.18 -0.08 -0.04 2.39 2.44 1jeeA1 GLN 484 HE21 0.01 -0.12 -0.04 -0.04 6.97 6.77 1jeeA1 GLN 484 HE22 0.00 0.23 -0.22 -0.04 7.69 7.66 1jeeA1 LEU 485 H -0.01 0.50 0.11 -0.55 8.37 8.42 1jeeA1 LEU 485 HA 0.01 0.14 0.68 -0.75 4.35 4.42 1jeeA1 LEU 485 HB2 -0.01 -0.11 -0.30 -0.04 1.64 1.18 1jeeA1 LEU 485 HB3 0.00 -0.04 -0.10 -0.04 1.64 1.46 1jeeA1 LEU 485 HG -0.02 0.08 -0.19 -0.04 1.64 1.47 1jeeA1 LEU 485 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 1jeeA1 LEU 485 HD23 0.01 0.01 -0.08 -0.04 0.89 0.80 1jeeA1 GLU 486 H 0.02 0.09 0.11 -0.55 8.60 8.28 1jeeA1 GLU 486 HA 0.01 0.15 0.40 -0.75 4.29 4.10 1jeeA1 GLU 486 HB2 0.03 0.04 0.13 -0.04 2.09 2.25 1jeeA1 GLU 486 HB3 0.02 -0.10 0.09 -0.04 1.99 1.96 1jeeA1 GLU 486 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.28 1jeeA1 GLU 486 HG3 0.02 0.00 -0.04 -0.04 2.34 2.27 1jeeA1 SER 487 H 0.00 0.18 0.05 -0.55 8.46 8.14 1jeeA1 SER 487 HA -0.00 0.23 0.65 -0.75 4.49 4.61 1jeeA1 SER 487 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.93 1jeeA1 SER 487 HB3 -0.00 0.17 -0.16 -0.04 3.93 3.90 1jeeA1 ALA 488 H -0.01 0.25 0.11 -0.55 8.40 8.21 1jeeA1 ALA 488 HA -0.01 0.05 0.32 -0.75 4.34 3.94 1jeeA1 ALA 488 HB3 -0.01 0.08 0.17 -0.04 1.41 1.60 1jeeA1 ASP 489 H -0.02 0.05 -0.43 -0.55 8.40 7.46 1jeeA1 ASP 489 HA -0.03 0.15 0.87 -0.75 4.63 4.87 1jeeA1 ASP 489 HB2 -0.03 0.03 0.07 -0.04 2.71 2.75 1jeeA1 ASP 489 HB3 -0.02 0.01 -0.07 -0.04 2.70 2.59 1jeeA1 GLU 490 H -0.02 0.32 -0.31 -0.55 8.60 8.05 1jeeA1 GLU 490 HA -0.06 0.07 0.38 -0.75 4.29 3.92 1jeeA1 GLU 490 HB2 -0.00 -0.11 0.14 -0.04 2.09 2.08 1jeeA1 GLU 490 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 1jeeA1 GLU 490 HG2 0.04 0.03 -0.18 -0.04 2.34 2.18 1jeeA1 GLU 490 HG3 0.01 0.04 0.05 -0.04 2.34 2.40 1jeeA1 PRO 491 HA -0.11 0.07 0.49 -0.51 4.44 4.39 1jeeA1 PRO 491 HB2 -0.25 -0.06 0.03 -0.04 2.28 1.95 1jeeA1 PRO 491 HB3 -0.20 0.11 0.14 -0.04 2.02 2.03 1jeeA1 PRO 491 HG2 -1.44 -0.07 0.10 -0.04 2.03 0.58 1jeeA1 PRO 491 HG3 -0.65 0.11 0.09 -0.04 2.03 1.54 1jeeA1 PRO 491 HD2 -0.25 0.06 0.21 -0.04 3.68 3.66 1jeeA1 PRO 491 HD3 -0.19 0.20 0.20 -0.04 3.65 3.82 1jeeA1 ILE 492 H -0.06 0.17 0.17 -0.55 8.25 7.99 1jeeA1 ILE 492 HA -0.02 0.09 0.35 -0.75 4.18 3.85 1jeeA1 ILE 492 HB -0.03 -0.02 0.14 -0.04 1.89 1.94 1jeeA1 ILE 492 HG12 -0.03 0.04 0.04 -0.04 1.49 1.50 1jeeA1 ILE 492 HG13 -0.04 -0.01 0.12 -0.04 1.21 1.24 1jeeA1 ILE 492 HG23 -0.03 0.03 -0.16 -0.04 0.93 0.73 1jeeA1 ILE 492 HD13 -0.03 0.02 -0.13 -0.04 0.88 0.70 1jeeA1 SER 493 H 0.01 0.13 -0.09 -0.55 8.46 7.96 1jeeA1 SER 493 HA 0.02 0.10 0.37 -0.75 4.49 4.22 1jeeA1 SER 493 HB2 0.06 0.08 0.04 -0.04 3.95 4.09 1jeeA1 SER 493 HB3 0.03 0.02 0.08 -0.04 3.93 4.02 1jeeA1 HIS 494 H 0.17 0.28 -0.44 -0.55 8.41 7.87 1jeeA1 HIS 494 HA 0.00 0.09 0.47 -0.75 4.63 4.44 1jeeA1 HIS 494 HB2 -0.01 0.15 0.05 -0.04 3.26 3.41 1jeeA1 HIS 494 HB3 -0.00 -0.01 -0.02 -0.04 3.20 3.12 1jeeA1 HIS 494 HD2 -0.01 -0.13 -0.16 -0.04 6.97 6.63 1jeeA1 HIS 494 HE1 -0.00 0.02 0.00 -0.04 7.75 7.73 1jeeA1 ILE 495 H 0.07 0.43 -0.07 -0.55 8.25 8.13 1jeeA1 ILE 495 HA 0.04 0.02 0.33 -0.75 4.18 3.81 1jeeA1 ILE 495 HB 0.01 0.05 0.08 -0.04 1.89 1.99 1jeeA1 ILE 495 HG12 0.02 -0.08 -0.10 -0.04 1.49 1.29 1jeeA1 ILE 495 HG13 0.01 0.15 -0.32 -0.04 1.21 1.01 1jeeA1 ILE 495 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1jeeA1 ILE 495 HD13 -0.01 -0.01 -0.10 -0.04 0.88 0.71 1jeeA1 VAL 496 H 0.03 0.77 -0.17 -0.55 8.24 8.32 1jeeA1 VAL 496 HA 0.01 0.01 0.24 -0.75 4.13 3.64 1jeeA1 VAL 496 HB 0.01 0.08 0.07 -0.04 2.12 2.24 1jeeA1 VAL 496 HG13 -0.04 0.01 -0.18 -0.04 0.97 0.72 1jeeA1 VAL 496 HG23 -0.05 0.06 -0.13 -0.04 0.95 0.79 1jeeA1 GLN 497 H 0.04 0.44 -0.22 -0.55 8.47 8.19 1jeeA1 GLN 497 HA 0.06 0.03 0.40 -0.75 4.36 4.10 1jeeA1 GLN 497 HB2 0.01 0.10 0.16 -0.04 2.15 2.38 1jeeA1 GLN 497 HB3 0.00 0.04 0.08 -0.04 2.02 2.10 1jeeA1 GLN 497 HG2 0.01 -0.02 -0.02 -0.04 2.40 2.33 1jeeA1 GLN 497 HG3 0.00 -0.00 0.03 -0.04 2.39 2.38 1jeeA1 GLN 497 HE21 -0.06 -0.03 -0.02 -0.04 6.97 6.83 1jeeA1 GLN 497 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.62 1jeeA1 LYS 498 H 0.05 0.52 -0.20 -0.55 8.42 8.23 1jeeA1 LYS 498 HA 0.06 0.01 0.37 -0.75 4.32 4.00 1jeeA1 LYS 498 HB2 0.04 0.11 0.17 -0.04 1.87 2.16 1jeeA1 LYS 498 HB3 0.03 -0.01 -0.08 -0.04 1.79 1.69 1jeeA1 LYS 498 HG2 0.03 0.04 -0.02 -0.04 1.46 1.47 1jeeA1 LYS 498 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 1jeeA1 LYS 498 HD2 0.05 0.04 -0.09 -0.04 1.69 1.65 1jeeA1 LYS 498 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.56 1jeeA1 LYS 498 HE2 0.03 0.12 0.01 -0.04 2.99 3.10 1jeeA1 LYS 498 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1jeeA1 VAL 499 H 0.08 0.56 -0.16 -0.55 8.24 8.18 1jeeA1 VAL 499 HA 0.08 0.00 0.32 -0.75 4.13 3.78 1jeeA1 VAL 499 HB 0.16 0.07 0.09 -0.04 2.12 2.40 1jeeA1 VAL 499 HG13 0.28 -0.01 -0.15 -0.04 0.97 1.05 1jeeA1 VAL 499 HG23 0.04 0.03 -0.05 -0.04 0.95 0.93 1jeeA1 VAL 500 H 0.21 0.66 -0.06 -0.55 8.24 8.51 1jeeA1 VAL 500 HA 0.54 0.04 0.35 -0.75 4.13 4.31 1jeeA1 VAL 500 HB 0.19 0.05 0.14 -0.04 2.12 2.46 1jeeA1 VAL 500 HG13 0.17 -0.00 -0.23 -0.04 0.97 0.86 1jeeA1 VAL 500 HG23 0.48 0.00 -0.04 -0.04 0.95 1.35 1jeeA1 LEU 501 H 0.14 0.73 -0.06 -0.55 8.37 8.63 1jeeA1 LEU 501 HA 0.09 0.04 0.47 -0.75 4.35 4.19 1jeeA1 LEU 501 HB2 0.07 0.11 0.09 -0.04 1.64 1.87 1jeeA1 LEU 501 HB3 0.04 -0.05 0.05 -0.04 1.64 1.64 1jeeA1 LEU 501 HG 0.04 0.11 0.07 -0.04 1.64 1.81 1jeeA1 LEU 501 HD13 0.00 -0.03 -0.03 -0.04 0.93 0.83 1jeeA1 LEU 501 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1jeeA1 PHE 502 H 0.23 0.44 -0.34 -0.55 8.34 8.11 1jeeA1 PHE 502 HA -0.02 0.02 0.48 -0.75 4.62 4.35 1jeeA1 PHE 502 HB2 -0.02 -0.02 0.09 -0.04 3.15 3.16 1jeeA1 PHE 502 HB3 -0.05 0.14 0.18 -0.04 3.06 3.29 1jeeA1 PHE 502 HD2 -0.19 0.02 -0.10 -0.04 7.28 6.97 1jeeA1 PHE 502 HE2 -0.72 0.04 -0.06 -0.04 7.38 6.60 1jeeA1 PHE 502 HZ -0.19 -0.03 -0.07 -0.04 7.32 6.99 1jeeA1 LEU 503 H 0.17 0.59 -0.05 -0.55 8.37 8.53 1jeeA1 LEU 503 HA -0.25 0.04 0.36 -0.75 4.35 3.74 1jeeA1 LEU 503 HB2 0.05 0.10 0.09 -0.04 1.64 1.84 1jeeA1 LEU 503 HB3 -0.72 -0.01 -0.09 -0.04 1.64 0.78 1jeeA1 LEU 503 HG -0.11 0.02 -0.01 -0.04 1.64 1.50 1jeeA1 LEU 503 HD13 -0.52 -0.02 -0.15 -0.04 0.93 0.20 1jeeA1 LEU 503 HD23 -1.32 0.00 -0.08 -0.04 0.89 -0.55 1jeeA1 GLU 504 H 0.12 0.39 -0.36 -0.55 8.60 8.20 1jeeA1 GLU 504 HA 0.15 0.09 0.48 -0.75 4.29 4.26 1jeeA1 GLU 504 HB2 0.27 0.10 0.08 -0.04 2.09 2.50 1jeeA1 GLU 504 HB3 0.09 0.03 0.09 -0.04 1.99 2.17 1jeeA1 GLU 504 HG2 0.23 0.22 0.06 -0.04 2.34 2.80 1jeeA1 GLU 504 HG3 0.45 -0.08 -0.08 -0.04 2.34 2.59 1jeeA1 ASP 505 H -0.06 0.45 -0.20 -0.55 8.40 8.05 1jeeA1 ASP 505 HA -0.06 -0.01 0.41 -0.75 4.63 4.22 1jeeA1 ASP 505 HB2 -0.06 0.08 0.21 -0.04 2.71 2.90 1jeeA1 ASP 505 HB3 -0.22 0.11 0.17 -0.04 2.70 2.72 1jeeA1 ASN 506 H -0.26 0.32 -0.45 -0.55 8.53 7.59 1jeeA1 ASN 506 HA -0.21 0.11 0.73 -0.75 4.76 4.65 1jeeA1 ASN 506 HB2 -0.25 0.03 0.10 -0.04 2.88 2.72 1jeeA1 ASN 506 HB3 -0.16 -0.03 0.20 -0.04 2.79 2.76 1jeeA1 ASN 506 HD21 -0.80 -0.09 -0.02 -0.04 7.03 6.07 1jeeA1 ASN 506 HD22 -1.05 0.48 0.07 -0.04 7.74 7.19 1jeeA1 GLY 507 H -0.14 0.43 -0.57 -0.55 8.43 7.60 1jeeA1 GLY 507 HA2 -0.13 0.06 0.30 -0.51 4.01 3.73 1jeeA1 GLY 507 HA3 -0.24 0.00 0.32 -0.51 4.01 3.58 1jeeA1 PHE 508 H -0.18 0.27 -0.36 -0.55 8.34 7.51 1jeeA1 PHE 508 HA -0.13 0.19 0.10 -0.75 4.62 4.02 1jeeA1 PHE 508 HB2 -0.72 -0.10 -0.05 -0.04 3.15 2.24 1jeeA1 PHE 508 HB3 -0.44 0.02 -0.08 -0.04 3.06 2.52 1jeeA1 PHE 508 HD2 -0.15 0.12 -0.04 -0.04 7.28 7.17 1jeeA1 PHE 508 HE2 -0.01 0.02 -0.02 -0.04 7.38 7.32 1jeeA1 PHE 508 HZ 0.27 -0.13 0.04 -0.04 7.32 7.45 1jeeA1 PHE 509 H -0.03 0.19 -0.26 -0.55 8.34 7.68 1jeeA1 PHE 509 HA -0.14 0.27 0.84 -0.75 4.62 4.83 1jeeA1 PHE 509 HB2 0.04 -0.09 -0.11 -0.04 3.15 2.94 1jeeA1 PHE 509 HB3 -0.65 -0.02 -0.13 -0.04 3.06 2.22 1jeeA1 PHE 509 HD2 0.11 0.10 -0.08 -0.04 7.28 7.37 1jeeA1 PHE 509 HE2 0.30 -0.03 -0.10 -0.04 7.38 7.51 1jeeA1 PHE 509 HZ -0.57 -0.08 -0.11 -0.04 7.32 6.52 1jeeA1 VAL 510 H -0.32 0.33 0.10 -0.55 8.24 7.80 1jeeA1 VAL 510 HA -0.08 0.12 0.82 -0.75 4.13 4.24 1jeeA1 VAL 510 HB -0.10 0.01 0.07 -0.04 2.12 2.06 1jeeA1 VAL 510 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.80 1jeeA1 VAL 510 HG23 -0.06 0.03 -0.24 -0.04 0.95 0.64 1jeeA1 PHE 511 H 0.14 0.17 0.01 -0.55 8.34 8.11 1jeeA1 PHE 511 HA -0.03 0.32 0.78 -0.75 4.62 4.94 1jeeA1 PHE 511 HB2 -0.06 -0.03 0.05 -0.04 3.15 3.06 1jeeA1 PHE 511 HB3 -0.07 0.01 0.04 -0.04 3.06 3.01 1jeeA1 PHE 511 HD2 -0.13 0.02 -0.08 -0.04 7.28 7.05 1jeeA1 PHE 511 HE2 -0.67 0.03 -0.13 -0.04 7.38 6.57 1jeeA1 PHE 511 HZ -1.73 -0.00 -0.12 -0.04 7.32 5.43