============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 70 rings ring int. center anis. iso. TRP 11 1.040 33.216 -13.638 -7.444 -99.200 -91.000 TRP6 11 1.020 34.845 -14.960 -8.561 -99.200 -91.000 TYR 18 0.840 32.505 -2.300 -4.414 -99.200 -91.000 PHE 28 1.000 16.716 -12.955 -2.823 -99.200 -91.000 HIS 40 0.900 35.644 -4.821 -4.663 -99.200 -91.000 PHE 48 1.000 32.267 -18.109 -14.160 -99.200 -91.000 PHE 62 1.000 25.564 -8.646 -11.677 -99.200 -91.000 TRP 63 1.040 33.767 -8.671 -18.216 -99.200 -91.000 TRP6 63 1.020 35.178 -7.757 -16.546 -99.200 -91.000 HIS 65 0.900 27.955 -7.709 -25.259 -99.200 -91.000 PHE 68 1.000 28.479 -13.130 -18.923 -99.200 -91.000 TYR 71 0.840 33.127 -16.145 -18.589 -99.200 -91.000 PHE 86 1.000 12.800 -10.270 -16.238 -99.200 -91.000 TYR 91 0.840 15.042 -0.297 -24.183 -99.200 -91.000 PHE 93 1.000 19.832 -2.255 -27.335 -99.200 -91.000 TRP 95 1.040 15.656 -9.910 -23.515 -99.200 -91.000 TRP6 95 1.020 16.323 -11.133 -21.591 -99.200 -91.000 TYR 100 0.840 28.054 -19.300 -27.660 -99.200 -91.000 TYR 107 0.840 18.003 -13.395 -15.892 -99.200 -91.000 TYR 118 0.840 33.552 19.249 -21.761 -99.200 -91.000 TRP 130 1.040 40.884 10.824 -31.043 -99.200 -91.000 TRP6 130 1.020 42.028 10.327 -29.025 -99.200 -91.000 PHE 150 1.000 43.127 7.488 -23.774 -99.200 -91.000 TYR 156 0.840 35.484 -0.594 -22.867 -99.200 -91.000 PHE 157 1.000 39.280 2.521 -20.271 -99.200 -91.000 TRP 159 1.040 37.816 -1.325 -30.904 -99.200 -91.000 TRP6 159 1.020 39.353 -2.564 -32.201 -99.200 -91.000 TYR 168 0.840 37.619 -5.590 -40.188 -99.200 -91.000 PHE 170 1.000 37.089 -12.058 -34.082 -99.200 -91.000 TYR 172 0.840 26.938 -9.756 -37.905 -99.200 -91.000 TYR 177 0.840 30.337 -10.734 -34.952 -99.200 -91.000 PHE 195 1.000 46.629 11.880 -33.229 -99.200 -91.000 HIS 204 0.900 51.721 16.688 -27.367 -99.200 -91.000 TYR 211 0.840 39.221 3.327 -14.175 -99.200 -91.000 PHE 218 1.000 38.025 15.019 -15.718 -99.200 -91.000 TRP 231 1.040 33.161 2.746 -15.243 -99.200 -91.000 TRP6 231 1.020 32.553 1.923 -17.376 -99.200 -91.000 TRP 233 1.040 29.527 9.764 -16.138 -99.200 -91.000 TRP6 233 1.020 27.388 9.231 -17.020 -99.200 -91.000 TYR 243 0.840 30.927 15.210 -14.406 -99.200 -91.000 PHE 251 1.000 43.268 9.004 -36.597 -99.200 -91.000 PHE 259 1.000 34.488 -4.145 -30.523 -99.200 -91.000 PHE 280 1.000 20.030 -10.228 -6.152 -99.200 -91.000 TYR 284 0.840 13.900 -9.100 -3.858 -99.200 -91.000 TYR 308 0.840 16.555 3.516 -13.141 -99.200 -91.000 PHE 340 1.000 39.572 -7.547 -30.675 -99.200 -91.000 TRP 341 1.040 38.178 -7.516 -25.709 -99.200 -91.000 TRP6 341 1.020 38.446 -5.268 -26.420 -99.200 -91.000 TYR 342 0.840 47.724 -12.171 -24.254 -99.200 -91.000 PHE 380 1.000 36.470 -38.818 -43.367 -99.200 -91.000 HIS 383 0.900 37.151 -40.709 -48.724 -99.200 -91.000 TYR 399 0.840 30.082 -24.497 -84.195 -99.200 -91.000 TRP 408 1.040 38.258 -35.526 -57.059 -99.200 -91.000 TRP6 408 1.020 37.170 -33.992 -55.629 -99.200 -91.000 HIS 410 0.900 43.636 -35.747 -58.006 -99.200 -91.000 TRP 414 1.040 36.649 -28.561 -62.310 -99.200 -91.000 TRP6 414 1.020 36.526 -26.199 -62.505 -99.200 -91.000 TYR 430 0.840 35.032 -29.462 -50.938 -99.200 -91.000 TYR 432 0.840 39.608 -22.732 -41.544 -99.200 -91.000 PHE 434 1.000 40.561 -23.248 -52.374 -99.200 -91.000 HIS 436 0.900 35.230 -21.014 -47.982 -99.200 -91.000 HIS 439 0.900 32.037 -17.659 -58.647 -99.200 -91.000 TYR 441 0.840 36.381 -17.827 -62.949 -99.200 -91.000 TRP 450 1.040 36.475 -30.609 -68.786 -99.200 -91.000 TRP6 450 1.020 35.099 -28.793 -68.141 -99.200 -91.000 HIS 456 0.900 53.645 -27.996 -69.694 -99.200 -91.000 TRP 460 1.040 43.740 -22.046 -68.388 -99.200 -91.000 TRP6 460 1.020 41.821 -20.999 -67.472 -99.200 -91.000 TYR 463 0.840 41.053 -24.731 -58.456 -99.200 -91.000 PHE 469 1.000 40.648 -12.512 -49.133 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h3gA1 ALA -344 HA 0.03 -0.08 0.16 -0.75 4.34 3.70 3h3gA1 ALA -344 HB3 0.03 -0.02 -0.06 -0.04 1.41 1.32 3h3gA1 LYS -343 H 0.02 0.11 0.06 -0.55 8.42 8.06 3h3gA1 LYS -343 HA 0.03 0.20 0.70 -0.75 4.32 4.49 3h3gA1 LYS -343 HB2 0.02 0.01 -0.02 -0.04 1.87 1.85 3h3gA1 LYS -343 HB3 0.01 -0.08 0.03 -0.04 1.79 1.71 3h3gA1 LYS -343 HG2 -0.01 0.15 -0.14 -0.04 1.46 1.42 3h3gA1 LYS -343 HG3 -0.00 0.11 0.07 -0.04 1.46 1.59 3h3gA1 LYS -343 HD2 0.00 -0.09 -0.04 -0.04 1.69 1.52 3h3gA1 LYS -343 HD3 -0.01 0.00 -0.10 -0.04 1.68 1.53 3h3gA1 LYS -343 HE2 -0.01 -0.09 -0.01 -0.04 2.99 2.85 3h3gA1 LYS -343 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 3h3gA1 ILE -342 H -0.03 0.27 0.11 -0.55 8.25 8.05 3h3gA1 ILE -342 HA -0.04 -0.06 0.22 -0.75 4.18 3.55 3h3gA1 ILE -342 HB -0.05 0.13 0.07 -0.04 1.89 2.00 3h3gA1 ILE -342 HG12 -0.08 -0.15 -0.08 -0.04 1.49 1.14 3h3gA1 ILE -342 HG13 -0.10 0.27 -0.06 -0.04 1.21 1.28 3h3gA1 ILE -342 HG23 -0.04 -0.02 -0.23 -0.04 0.93 0.61 3h3gA1 ILE -342 HD13 -0.09 -0.00 -0.41 -0.04 0.88 0.33 3h3gA1 GLU -341 H -0.02 0.21 0.14 -0.55 8.60 8.39 3h3gA1 GLU -341 HA -0.01 0.10 0.71 -0.75 4.29 4.33 3h3gA1 GLU -341 HB2 -0.01 0.12 -0.22 -0.04 2.09 1.94 3h3gA1 GLU -341 HB3 -0.01 -0.05 -0.08 -0.04 1.99 1.81 3h3gA1 GLU -341 HG2 -0.01 0.12 -0.06 -0.04 2.34 2.36 3h3gA1 GLU -341 HG3 -0.01 -0.01 0.05 -0.04 2.34 2.33 3h3gA1 GLU -340 H -0.01 0.14 0.12 -0.55 8.60 8.30 3h3gA1 GLU -340 HA -0.01 -0.01 0.47 -0.75 4.29 3.99 3h3gA1 GLU -340 HB2 -0.01 0.02 0.15 -0.04 2.09 2.21 3h3gA1 GLU -340 HB3 -0.01 0.01 0.15 -0.04 1.99 2.10 3h3gA1 GLU -340 HG2 -0.00 0.03 -0.13 -0.04 2.34 2.20 3h3gA1 GLU -340 HG3 -0.00 0.03 0.07 -0.04 2.34 2.40 3h3gA1 GLY -339 H 0.00 0.09 0.21 -0.55 8.43 8.19 3h3gA1 GLY -339 HA2 0.01 -0.04 0.30 -0.51 4.01 3.77 3h3gA1 GLY -339 HA3 0.00 0.14 0.44 -0.51 4.01 4.08 3h3gA1 LYS -338 H -0.01 0.37 0.04 -0.55 8.42 8.26 3h3gA1 LYS -338 HA 0.01 0.18 0.72 -0.75 4.32 4.48 3h3gA1 LYS -338 HB2 -0.01 -0.01 -0.11 -0.04 1.87 1.70 3h3gA1 LYS -338 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.76 3h3gA1 LYS -338 HG2 -0.00 0.06 0.01 -0.04 1.46 1.49 3h3gA1 LYS -338 HG3 -0.00 0.02 -0.36 -0.04 1.46 1.08 3h3gA1 LYS -338 HD2 -0.00 0.00 -0.09 -0.04 1.69 1.56 3h3gA1 LYS -338 HD3 -0.00 -0.04 -0.04 -0.04 1.68 1.55 3h3gA1 LYS -338 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3h3gA1 LYS -338 HE3 -0.00 0.02 -0.05 -0.04 2.99 2.91 3h3gA1 LEU -337 H -0.04 0.80 0.33 -0.55 8.37 8.92 3h3gA1 LEU -337 HA -0.07 0.09 0.91 -0.75 4.35 4.53 3h3gA1 LEU -337 HB2 -0.22 0.03 0.08 -0.04 1.64 1.49 3h3gA1 LEU -337 HB3 -0.21 -0.02 -0.07 -0.04 1.64 1.31 3h3gA1 LEU -337 HG -0.05 -0.00 -0.36 -0.04 1.64 1.18 3h3gA1 LEU -337 HD13 -0.37 0.01 -0.22 -0.04 0.93 0.31 3h3gA1 LEU -337 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 3h3gA1 VAL -336 H -0.08 0.11 0.19 -0.55 8.24 7.91 3h3gA1 VAL -336 HA -0.01 0.28 0.83 -0.75 4.13 4.48 3h3gA1 VAL -336 HB -0.08 -0.20 0.08 -0.04 2.12 1.88 3h3gA1 VAL -336 HG13 0.09 0.06 -0.18 -0.04 0.97 0.90 3h3gA1 VAL -336 HG23 -0.00 0.02 -0.38 -0.04 0.95 0.54 3h3gA1 ILE -335 H 0.06 0.75 0.36 -0.55 8.25 8.87 3h3gA1 ILE -335 HA 0.06 0.22 1.05 -0.75 4.18 4.76 3h3gA1 ILE -335 HB 0.05 -0.01 0.06 -0.04 1.89 1.95 3h3gA1 ILE -335 HG12 0.02 0.01 -0.16 -0.04 1.49 1.31 3h3gA1 ILE -335 HG13 -0.12 -0.05 -0.40 -0.04 1.21 0.60 3h3gA1 ILE -335 HG23 0.25 -0.01 -0.27 -0.04 0.93 0.85 3h3gA1 ILE -335 HD13 -0.22 -0.00 -0.19 -0.04 0.88 0.43 3h3gA1 TRP -334 H 0.26 0.65 0.41 -0.55 7.97 8.75 3h3gA1 TRP -334 HA 0.03 0.34 1.06 -0.75 4.62 5.29 3h3gA1 TRP -334 HB2 0.01 -0.04 0.21 -0.04 3.23 3.37 3h3gA1 TRP -334 HB3 0.04 -0.04 0.02 -0.04 3.23 3.20 3h3gA1 TRP -334 HD1 -0.01 0.09 -0.36 -0.04 7.22 6.90 3h3gA1 TRP -334 HE1 -0.02 0.15 -0.13 -0.04 10.20 10.16 3h3gA1 TRP -334 HE3 -0.02 -0.06 -0.02 -0.04 7.59 7.44 3h3gA1 TRP -334 HZ2 -0.01 0.21 -0.03 -0.04 7.44 7.56 3h3gA1 TRP -334 HZ3 0.04 -0.06 -0.11 -0.04 7.13 6.95 3h3gA1 TRP -334 HH2 -0.01 0.03 -0.14 -0.04 7.19 7.04 3h3gA1 ILE -333 H 0.15 0.72 0.39 -0.55 8.25 8.96 3h3gA1 ILE -333 HA 0.26 0.14 0.69 -0.75 4.18 4.52 3h3gA1 ILE -333 HB -0.19 0.04 -0.14 -0.04 1.89 1.55 3h3gA1 ILE -333 HG12 -0.05 0.07 -0.10 -0.04 1.49 1.37 3h3gA1 ILE -333 HG13 0.03 -0.06 0.08 -0.04 1.21 1.22 3h3gA1 ILE -333 HG23 0.02 0.02 -0.22 -0.04 0.93 0.72 3h3gA1 ILE -333 HD13 -0.40 -0.01 -0.15 -0.04 0.88 0.28 3h3gA1 ASN -332 H 0.07 0.13 0.12 -0.55 8.53 8.31 3h3gA1 ASN -332 HA 0.08 0.12 0.56 -0.75 4.76 4.77 3h3gA1 ASN -332 HB2 -0.13 0.06 0.16 -0.04 2.88 2.93 3h3gA1 ASN -332 HB3 -0.29 -0.04 0.06 -0.04 2.79 2.47 3h3gA1 ASN -332 HD21 -0.21 0.04 0.04 -0.04 7.03 6.85 3h3gA1 ASN -332 HD22 -0.49 0.02 -0.00 -0.04 7.74 7.23 3h3gA1 GLY -331 H -0.01 0.15 0.19 -0.55 8.43 8.21 3h3gA1 GLY -331 HA2 -0.24 0.13 0.34 -0.51 4.01 3.73 3h3gA1 GLY -331 HA3 -0.04 0.07 0.36 -0.51 4.01 3.89 3h3gA1 ASP -330 H -0.19 -0.08 -0.35 -0.55 8.40 7.23 3h3gA1 ASP -330 HA -0.05 0.23 0.77 -0.75 4.63 4.83 3h3gA1 ASP -330 HB2 -0.28 0.03 0.05 -0.04 2.71 2.46 3h3gA1 ASP -330 HB3 -0.39 -0.03 0.04 -0.04 2.70 2.28 3h3gA1 LYS -329 H -0.09 0.47 -0.22 -0.55 8.42 8.03 3h3gA1 LYS -329 HA -0.04 0.18 0.59 -0.75 4.32 4.30 3h3gA1 LYS -329 HB2 -0.07 0.08 -0.09 -0.04 1.87 1.75 3h3gA1 LYS -329 HB3 -0.08 -0.06 0.03 -0.04 1.79 1.64 3h3gA1 LYS -329 HG2 -0.31 -0.13 -0.07 -0.04 1.46 0.91 3h3gA1 LYS -329 HG3 -0.19 -0.06 -0.02 -0.04 1.46 1.15 3h3gA1 LYS -329 HD2 -0.13 0.07 -0.06 -0.04 1.69 1.52 3h3gA1 LYS -329 HD3 -0.35 0.05 -0.19 -0.04 1.68 1.16 3h3gA1 LYS -329 HE2 -0.47 -0.07 -0.05 -0.04 2.99 2.35 3h3gA1 LYS -329 HE3 -0.34 0.03 -0.07 -0.04 2.99 2.58 3h3gA1 GLY -328 H -0.04 0.19 0.03 -0.55 8.43 8.06 3h3gA1 GLY -328 HA2 -0.15 0.16 0.34 -0.51 4.01 3.85 3h3gA1 GLY -328 HA3 -0.06 0.14 0.45 -0.51 4.01 4.03 3h3gA1 TYR -327 H -0.15 0.65 0.00 -0.55 8.29 8.24 3h3gA1 TYR -327 HA -0.09 0.02 0.25 -0.75 4.56 3.98 3h3gA1 TYR -327 HB2 -0.02 0.02 -0.15 -0.04 3.06 2.87 3h3gA1 TYR -327 HB3 -0.09 0.04 -0.15 -0.04 2.98 2.74 3h3gA1 TYR -327 HD2 -0.13 0.05 -0.17 -0.04 7.15 6.87 3h3gA1 TYR -327 HE2 -0.22 0.12 0.04 -0.04 6.85 6.74 3h3gA1 ASN -326 H -0.53 0.17 -0.14 -0.55 8.53 7.48 3h3gA1 ASN -326 HA 0.02 0.12 0.55 -0.75 4.76 4.70 3h3gA1 ASN -326 HB2 -0.25 0.04 0.07 -0.04 2.88 2.70 3h3gA1 ASN -326 HB3 -0.16 0.02 0.03 -0.04 2.79 2.63 3h3gA1 ASN -326 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.95 3h3gA1 ASN -326 HD22 -0.05 0.04 -0.06 -0.04 7.74 7.63 3h3gA1 GLY -325 H -0.09 0.09 -0.23 -0.55 8.43 7.66 3h3gA1 GLY -325 HA2 -0.00 0.08 0.32 -0.51 4.01 3.90 3h3gA1 GLY -325 HA3 -0.02 0.18 0.21 -0.51 4.01 3.88 3h3gA1 LEU -324 H -0.01 0.51 -0.13 -0.55 8.37 8.19 3h3gA1 LEU -324 HA 0.05 0.02 0.38 -0.75 4.35 4.05 3h3gA1 LEU -324 HB2 -0.09 0.00 -0.01 -0.04 1.64 1.49 3h3gA1 LEU -324 HB3 -0.02 0.08 0.01 -0.04 1.64 1.67 3h3gA1 LEU -324 HG 0.05 0.01 -0.25 -0.04 1.64 1.41 3h3gA1 LEU -324 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.95 3h3gA1 LEU -324 HD23 -0.42 -0.01 -0.17 -0.04 0.89 0.25 3h3gA1 ALA -323 H 0.06 0.60 -0.25 -0.55 8.40 8.26 3h3gA1 ALA -323 HA 0.06 -0.02 0.43 -0.75 4.34 4.06 3h3gA1 ALA -323 HB3 0.08 0.05 0.14 -0.04 1.41 1.63 3h3gA1 GLU -322 H 0.05 0.51 -0.24 -0.55 8.60 8.38 3h3gA1 GLU -322 HA 0.06 0.01 0.47 -0.75 4.29 4.07 3h3gA1 GLU -322 HB2 0.04 0.18 0.15 -0.04 2.09 2.42 3h3gA1 GLU -322 HB3 0.05 -0.06 0.01 -0.04 1.99 1.95 3h3gA1 GLU -322 HG2 0.03 -0.05 0.01 -0.04 2.34 2.30 3h3gA1 GLU -322 HG3 0.03 0.17 0.04 -0.04 2.34 2.54 3h3gA1 VAL -321 H 0.10 0.46 -0.12 -0.55 8.24 8.13 3h3gA1 VAL -321 HA 0.16 0.02 0.48 -0.75 4.13 4.04 3h3gA1 VAL -321 HB 0.23 0.14 0.08 -0.04 2.12 2.52 3h3gA1 VAL -321 HG13 0.06 -0.02 -0.20 -0.04 0.97 0.76 3h3gA1 VAL -321 HG23 0.05 0.04 0.05 -0.04 0.95 1.05 3h3gA1 GLY -320 H 0.18 0.53 -0.22 -0.55 8.43 8.38 3h3gA1 GLY -320 HA2 0.14 -0.04 0.38 -0.51 4.01 3.98 3h3gA1 GLY -320 HA3 0.03 0.09 0.26 -0.51 4.01 3.88 3h3gA1 LYS -319 H 0.11 0.44 -0.21 -0.55 8.42 8.20 3h3gA1 LYS -319 HA 0.07 0.04 0.60 -0.75 4.32 4.27 3h3gA1 LYS -319 HB2 0.07 0.09 0.16 -0.04 1.87 2.15 3h3gA1 LYS -319 HB3 0.05 -0.05 0.02 -0.04 1.79 1.78 3h3gA1 LYS -319 HG2 0.05 0.12 0.03 -0.04 1.46 1.62 3h3gA1 LYS -319 HG3 0.04 -0.03 0.00 -0.04 1.46 1.43 3h3gA1 LYS -319 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 3h3gA1 LYS -319 HD3 0.04 -0.03 0.05 -0.04 1.68 1.69 3h3gA1 LYS -319 HE2 0.02 -0.03 0.00 -0.04 2.99 2.95 3h3gA1 LYS -319 HE3 0.03 0.06 0.02 -0.04 2.99 3.06 3h3gA1 LYS -318 H 0.14 0.53 -0.07 -0.55 8.42 8.47 3h3gA1 LYS -318 HA 0.12 0.02 0.52 -0.75 4.32 4.22 3h3gA1 LYS -318 HB2 0.14 -0.01 0.11 -0.04 1.87 2.07 3h3gA1 LYS -318 HB3 0.24 0.15 0.21 -0.04 1.79 2.35 3h3gA1 LYS -318 HG2 0.35 -0.01 -0.05 -0.04 1.46 1.71 3h3gA1 LYS -318 HG3 0.39 -0.02 -0.24 -0.04 1.46 1.55 3h3gA1 LYS -318 HD2 0.11 -0.01 0.02 -0.04 1.69 1.77 3h3gA1 LYS -318 HD3 0.10 -0.01 -0.01 -0.04 1.68 1.72 3h3gA1 LYS -318 HE2 0.13 0.02 -0.04 -0.04 2.99 3.05 3h3gA1 LYS -318 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.99 3h3gA1 PHE -317 H 0.26 0.55 -0.17 -0.55 8.34 8.42 3h3gA1 PHE -317 HA -0.52 0.01 0.40 -0.75 4.62 3.76 3h3gA1 PHE -317 HB2 -0.08 0.03 0.08 -0.04 3.15 3.14 3h3gA1 PHE -317 HB3 -0.07 0.19 0.09 -0.04 3.06 3.24 3h3gA1 PHE -317 HD2 -1.01 0.10 -0.12 -0.04 7.28 6.20 3h3gA1 PHE -317 HE2 -0.08 -0.01 -0.18 -0.04 7.38 7.06 3h3gA1 PHE -317 HZ -0.01 -0.03 -0.07 -0.04 7.32 7.17 3h3gA1 GLU -316 H 0.10 0.45 -0.17 -0.55 8.60 8.44 3h3gA1 GLU -316 HA -0.09 -0.02 0.36 -0.75 4.29 3.79 3h3gA1 GLU -316 HB2 0.04 0.07 0.10 -0.04 2.09 2.25 3h3gA1 GLU -316 HB3 0.03 0.07 0.14 -0.04 1.99 2.18 3h3gA1 GLU -316 HG2 -0.01 -0.00 -0.29 -0.04 2.34 2.00 3h3gA1 GLU -316 HG3 -0.02 -0.06 -0.42 -0.04 2.34 1.80 3h3gA1 LYS -315 H 0.02 0.56 -0.21 -0.55 8.42 8.23 3h3gA1 LYS -315 HA -0.01 0.01 0.46 -0.75 4.32 4.03 3h3gA1 LYS -315 HB2 0.03 0.09 0.15 -0.04 1.87 2.10 3h3gA1 LYS -315 HB3 0.04 0.07 0.10 -0.04 1.79 1.96 3h3gA1 LYS -315 HG2 0.01 -0.01 0.04 -0.04 1.46 1.47 3h3gA1 LYS -315 HG3 0.02 -0.04 0.06 -0.04 1.46 1.45 3h3gA1 LYS -315 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.67 3h3gA1 LYS -315 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 3h3gA1 LYS -315 HE2 0.02 -0.00 -0.00 -0.04 2.99 2.96 3h3gA1 LYS -315 HE3 0.02 -0.01 0.00 -0.04 2.99 2.95 3h3gA1 ASP -314 H -0.05 0.37 -0.32 -0.55 8.40 7.85 3h3gA1 ASP -314 HA -0.01 0.08 0.58 -0.75 4.63 4.53 3h3gA1 ASP -314 HB2 -0.01 0.09 0.12 -0.04 2.71 2.86 3h3gA1 ASP -314 HB3 0.08 -0.08 0.04 -0.04 2.70 2.70 3h3gA1 THR -313 H -0.22 0.21 -0.12 -0.55 8.28 7.60 3h3gA1 THR -313 HA -0.15 0.22 1.01 -0.75 4.39 4.71 3h3gA1 THR -313 HB -0.31 -0.05 0.08 -0.04 4.32 4.00 3h3gA1 THR -313 HG23 -0.59 0.00 -0.15 -0.04 1.22 0.44 3h3gA1 GLY -312 H -0.11 0.49 0.06 -0.55 8.43 8.32 3h3gA1 GLY -312 HA2 -0.05 0.07 0.35 -0.51 4.01 3.87 3h3gA1 GLY -312 HA3 -0.06 0.05 0.59 -0.51 4.01 4.09 3h3gA1 ILE -311 H -0.19 0.05 -0.41 -0.55 8.25 7.15 3h3gA1 ILE -311 HA -0.01 0.24 0.72 -0.75 4.18 4.37 3h3gA1 ILE -311 HB -0.04 -0.06 -0.05 -0.04 1.89 1.70 3h3gA1 ILE -311 HG12 -0.16 0.07 -0.19 -0.04 1.49 1.18 3h3gA1 ILE -311 HG13 -0.02 -0.09 -0.09 -0.04 1.21 0.97 3h3gA1 ILE -311 HG23 0.15 0.04 -0.30 -0.04 0.93 0.78 3h3gA1 ILE -311 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 3h3gA1 LYS -310 H 0.00 0.24 0.22 -0.55 8.42 8.33 3h3gA1 LYS -310 HA 0.02 0.06 0.53 -0.75 4.32 4.17 3h3gA1 LYS -310 HB2 0.00 0.04 0.08 -0.04 1.87 1.95 3h3gA1 LYS -310 HB3 0.00 -0.00 0.13 -0.04 1.79 1.87 3h3gA1 LYS -310 HG2 -0.00 -0.02 -0.33 -0.04 1.46 1.07 3h3gA1 LYS -310 HG3 0.01 0.00 -0.04 -0.04 1.46 1.39 3h3gA1 LYS -310 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 3h3gA1 LYS -310 HD3 0.00 0.00 -0.05 -0.04 1.68 1.60 3h3gA1 LYS -310 HE2 0.01 -0.02 -0.12 -0.04 2.99 2.82 3h3gA1 LYS -310 HE3 0.01 0.00 -0.06 -0.04 2.99 2.90 3h3gA1 VAL -309 H 0.00 0.25 0.15 -0.55 8.24 8.09 3h3gA1 VAL -309 HA -0.10 0.18 0.90 -0.75 4.13 4.35 3h3gA1 VAL -309 HB -0.08 -0.01 0.14 -0.04 2.12 2.13 3h3gA1 VAL -309 HG13 -0.46 -0.03 -0.22 -0.04 0.97 0.22 3h3gA1 VAL -309 HG23 -0.15 0.03 -0.17 -0.04 0.95 0.62 3h3gA1 THR -308 H -0.05 0.73 0.28 -0.55 8.28 8.69 3h3gA1 THR -308 HA 0.01 0.12 0.85 -0.75 4.39 4.61 3h3gA1 THR -308 HB 0.01 0.00 0.17 -0.04 4.32 4.47 3h3gA1 THR -308 HG23 0.04 0.01 -0.14 -0.04 1.22 1.08 3h3gA1 VAL -307 H 0.04 0.21 0.14 -0.55 8.24 8.08 3h3gA1 VAL -307 HA 0.07 0.21 0.98 -0.75 4.13 4.64 3h3gA1 VAL -307 HB 0.09 0.01 0.08 -0.04 2.12 2.25 3h3gA1 VAL -307 HG13 0.06 -0.01 -0.17 -0.04 0.97 0.81 3h3gA1 VAL -307 HG23 0.02 -0.01 -0.32 -0.04 0.95 0.59 3h3gA1 GLU -306 H 0.16 0.81 0.40 -0.55 8.60 9.42 3h3gA1 GLU -306 HA -0.08 0.15 0.91 -0.75 4.29 4.51 3h3gA1 GLU -306 HB2 0.09 0.02 0.06 -0.04 2.09 2.23 3h3gA1 GLU -306 HB3 -0.23 -0.06 0.05 -0.04 1.99 1.70 3h3gA1 GLU -306 HG2 -0.03 0.02 -0.07 -0.04 2.34 2.21 3h3gA1 GLU -306 HG3 0.09 -0.10 -0.36 -0.04 2.34 1.93 3h3gA1 HIS -305 H -0.55 0.16 0.06 -0.55 8.41 7.54 3h3gA1 HIS -305 HA -0.21 0.34 0.97 -0.75 4.63 4.97 3h3gA1 HIS -305 HB2 -0.25 -0.20 0.11 -0.04 3.26 2.88 3h3gA1 HIS -305 HB3 -0.36 0.06 -0.15 -0.04 3.20 2.70 3h3gA1 HIS -305 HD2 -0.85 0.03 -0.09 -0.04 6.97 6.01 3h3gA1 HIS -305 HE1 -0.17 0.01 0.04 -0.04 7.75 7.59 3h3gA1 PRO -304 HA -0.41 0.05 0.34 -0.51 4.44 3.92 3h3gA1 PRO -304 HB2 -0.75 0.03 -0.13 -0.04 2.28 1.39 3h3gA1 PRO -304 HB3 -0.67 0.09 0.05 -0.04 2.02 1.45 3h3gA1 PRO -304 HG2 -2.74 0.04 -0.01 -0.04 2.03 -0.72 3h3gA1 PRO -304 HG3 -1.33 0.12 -0.01 -0.04 2.03 0.76 3h3gA1 PRO -304 HD2 -0.54 0.02 0.04 -0.04 3.68 3.16 3h3gA1 PRO -304 HD3 -0.63 0.13 -0.40 -0.04 3.65 2.72 3h3gA1 ASP -303 H -0.22 0.14 0.17 -0.55 8.40 7.95 3h3gA1 ASP -303 HA -0.10 -0.01 0.58 -0.75 4.63 4.35 3h3gA1 ASP -303 HB2 -0.10 0.05 0.16 -0.04 2.71 2.79 3h3gA1 ASP -303 HB3 -0.11 0.05 0.08 -0.04 2.70 2.69 3h3gA1 LYS -302 H -0.06 0.09 0.20 -0.55 8.42 8.10 3h3gA1 LYS -302 HA -0.11 -0.03 0.37 -0.75 4.32 3.80 3h3gA1 LYS -302 HB2 -0.09 0.20 -0.31 -0.04 1.87 1.62 3h3gA1 LYS -302 HB3 -0.09 -0.05 0.19 -0.04 1.79 1.80 3h3gA1 LYS -302 HG2 -0.05 0.02 0.04 -0.04 1.46 1.44 3h3gA1 LYS -302 HG3 -0.04 -0.06 0.05 -0.04 1.46 1.37 3h3gA1 LYS -302 HD2 -0.05 0.02 -0.12 -0.04 1.69 1.50 3h3gA1 LYS -302 HD3 -0.03 0.06 -0.03 -0.04 1.68 1.63 3h3gA1 LYS -302 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.97 3h3gA1 LYS -302 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.88 3h3gA1 LEU -301 H -0.12 0.15 -0.13 -0.55 8.37 7.73 3h3gA1 LEU -301 HA -0.21 0.16 0.20 -0.75 4.35 3.75 3h3gA1 LEU -301 HB2 0.01 0.04 -0.01 -0.04 1.64 1.63 3h3gA1 LEU -301 HB3 -0.21 0.30 -0.03 -0.04 1.64 1.65 3h3gA1 LEU -301 HG 0.04 -0.23 -0.00 -0.04 1.64 1.42 3h3gA1 LEU -301 HD13 0.28 0.04 -0.32 -0.04 0.93 0.90 3h3gA1 LEU -301 HD23 0.22 0.01 -0.25 -0.04 0.89 0.83 3h3gA1 GLU -300 H -0.55 0.01 -0.22 -0.55 8.60 7.29 3h3gA1 GLU -300 HA -0.31 0.15 0.41 -0.75 4.29 3.78 3h3gA1 GLU -300 HB2 -1.35 0.05 0.07 -0.04 2.09 0.82 3h3gA1 GLU -300 HB3 -2.61 -0.06 0.08 -0.04 1.99 -0.65 3h3gA1 GLU -300 HG2 -0.46 0.12 -0.36 -0.04 2.34 1.60 3h3gA1 GLU -300 HG3 -0.85 0.01 -0.05 -0.04 2.34 1.41 3h3gA1 GLU -299 H -0.20 0.16 -0.37 -0.55 8.60 7.65 3h3gA1 GLU -299 HA -0.05 0.17 0.73 -0.75 4.29 4.38 3h3gA1 GLU -299 HB2 -0.09 0.08 0.10 -0.04 2.09 2.14 3h3gA1 GLU -299 HB3 -0.05 0.05 -0.01 -0.04 1.99 1.94 3h3gA1 GLU -299 HG2 -0.06 0.06 -0.03 -0.04 2.34 2.27 3h3gA1 GLU -299 HG3 -0.14 -0.15 -0.10 -0.04 2.34 1.90 3h3gA1 LYS -298 H -0.04 0.31 -0.03 -0.55 8.42 8.11 3h3gA1 LYS -298 HA 0.01 0.05 0.41 -0.75 4.32 4.04 3h3gA1 LYS -298 HB2 -0.07 0.15 0.06 -0.04 1.87 1.96 3h3gA1 LYS -298 HB3 0.11 0.01 0.06 -0.04 1.79 1.93 3h3gA1 LYS -298 HG2 0.18 -0.02 -0.09 -0.04 1.46 1.49 3h3gA1 LYS -298 HG3 -0.00 -0.02 -0.01 -0.04 1.46 1.39 3h3gA1 LYS -298 HD2 -0.22 0.04 -0.06 -0.04 1.69 1.40 3h3gA1 LYS -298 HD3 -0.51 -0.02 -0.08 -0.04 1.68 1.03 3h3gA1 LYS -298 HE2 0.12 0.05 -0.07 -0.04 2.99 3.05 3h3gA1 LYS -298 HE3 -0.04 -0.02 -0.04 -0.04 2.99 2.84 3h3gA1 PHE -297 H 0.21 0.41 -0.19 -0.55 8.34 8.22 3h3gA1 PHE -297 HA 0.01 -0.01 0.17 -0.75 4.62 4.04 3h3gA1 PHE -297 HB2 -0.04 0.02 0.07 -0.04 3.15 3.16 3h3gA1 PHE -297 HB3 -0.39 0.06 0.05 -0.04 3.06 2.74 3h3gA1 PHE -297 HD2 -1.21 0.00 -0.04 -0.04 7.28 5.99 3h3gA1 PHE -297 HE2 -0.47 0.02 -0.08 -0.04 7.38 6.80 3h3gA1 PHE -297 HZ -0.22 0.15 -0.03 -0.04 7.32 7.18 3h3gA1 PRO -296 HA -0.54 0.05 0.47 -0.51 4.44 3.91 3h3gA1 PRO -296 HB2 -0.09 0.06 -0.08 -0.04 2.28 2.13 3h3gA1 PRO -296 HB3 -0.09 0.02 0.06 -0.04 2.02 1.96 3h3gA1 PRO -296 HG2 0.00 0.11 0.01 -0.04 2.03 2.11 3h3gA1 PRO -296 HG3 0.20 0.01 0.03 -0.04 2.03 2.24 3h3gA1 PRO -296 HD2 0.01 0.04 -0.53 -0.04 3.68 3.16 3h3gA1 PRO -296 HD3 -0.08 0.08 0.00 -0.04 3.65 3.62 3h3gA1 GLN -295 H -0.09 0.30 -0.37 -0.55 8.47 7.77 3h3gA1 GLN -295 HA -0.08 0.05 0.46 -0.75 4.36 4.04 3h3gA1 GLN -295 HB2 -0.03 0.14 0.13 -0.04 2.15 2.35 3h3gA1 GLN -295 HB3 -0.04 -0.06 0.01 -0.04 2.02 1.89 3h3gA1 GLN -295 HG2 -0.04 -0.04 0.03 -0.04 2.40 2.30 3h3gA1 GLN -295 HG3 -0.05 0.02 0.04 -0.04 2.39 2.37 3h3gA1 GLN -295 HE21 -0.03 -0.09 -0.07 -0.04 6.97 6.74 3h3gA1 GLN -295 HE22 -0.04 -0.02 -0.01 -0.04 7.69 7.58 3h3gA1 VAL -294 H -0.12 0.39 -0.20 -0.55 8.24 7.76 3h3gA1 VAL -294 HA -0.06 0.22 0.99 -0.75 4.13 4.52 3h3gA1 VAL -294 HB 0.03 -0.07 -0.01 -0.04 2.12 2.02 3h3gA1 VAL -294 HG13 0.04 0.03 -0.16 -0.04 0.97 0.84 3h3gA1 VAL -294 HG23 0.16 0.03 -0.39 -0.04 0.95 0.71 3h3gA1 ALA -293 H -0.34 0.58 0.09 -0.55 8.40 8.17 3h3gA1 ALA -293 HA -0.23 -0.09 0.51 -0.75 4.34 3.78 3h3gA1 ALA -293 HB3 -0.62 0.03 0.10 -0.04 1.41 0.88 3h3gA1 ALA -292 H -0.19 0.23 -0.19 -0.55 8.40 7.70 3h3gA1 ALA -292 HA -0.10 0.10 0.38 -0.75 4.34 3.95 3h3gA1 ALA -292 HB3 -0.10 0.03 0.03 -0.04 1.41 1.33 3h3gA1 THR -291 H -0.09 0.12 -0.49 -0.55 8.28 7.27 3h3gA1 THR -291 HA -0.05 0.14 0.55 -0.75 4.39 4.28 3h3gA1 THR -291 HB -0.03 -0.01 0.11 -0.04 4.32 4.35 3h3gA1 THR -291 HG23 -0.05 -0.00 0.00 -0.04 1.22 1.13 3h3gA1 GLY -290 H -0.08 0.26 -0.29 -0.55 8.43 7.78 3h3gA1 GLY -290 HA2 -0.06 0.05 0.27 -0.51 4.01 3.76 3h3gA1 GLY -290 HA3 -0.04 0.15 0.68 -0.51 4.01 4.29 3h3gA1 ASP -289 H -0.05 0.39 0.06 -0.55 8.40 8.25 3h3gA1 ASP -289 HA 0.00 0.18 0.77 -0.75 4.63 4.83 3h3gA1 ASP -289 HB2 0.03 -0.01 0.00 -0.04 2.71 2.69 3h3gA1 ASP -289 HB3 0.09 -0.03 0.09 -0.04 2.70 2.81 3h3gA1 GLY -288 H -0.13 0.05 -0.17 -0.55 8.43 7.64 3h3gA1 GLY -288 HA2 -0.56 0.09 0.48 -0.51 4.01 3.51 3h3gA1 GLY -288 HA3 -0.28 -0.01 0.24 -0.51 4.01 3.46 3h3gA1 PRO -287 HA -0.38 0.18 0.64 -0.51 4.44 4.36 3h3gA1 PRO -287 HB2 -0.42 0.08 -0.06 -0.04 2.28 1.84 3h3gA1 PRO -287 HB3 -1.39 0.04 -0.17 -0.04 2.02 0.47 3h3gA1 PRO -287 HG2 -0.58 -0.03 -0.37 -0.04 2.03 1.00 3h3gA1 PRO -287 HG3 -1.14 -0.02 -0.05 -0.04 2.03 0.78 3h3gA1 PRO -287 HD2 -0.45 0.05 0.10 -0.04 3.68 3.34 3h3gA1 PRO -287 HD3 -2.32 0.12 0.10 -0.04 3.65 1.51 3h3gA1 ASP -286 H -0.16 0.23 0.27 -0.55 8.40 8.19 3h3gA1 ASP -286 HA -0.09 0.07 0.68 -0.75 4.63 4.54 3h3gA1 ASP -286 HB2 -0.09 0.05 0.19 -0.04 2.71 2.82 3h3gA1 ASP -286 HB3 -0.06 -0.04 0.08 -0.04 2.70 2.64 3h3gA1 ILE -285 H -0.12 0.43 0.20 -0.55 8.25 8.20 3h3gA1 ILE -285 HA -0.08 0.34 1.07 -0.75 4.18 4.76 3h3gA1 ILE -285 HB 0.08 -0.08 0.08 -0.04 1.89 1.93 3h3gA1 ILE -285 HG12 -0.01 0.06 -0.13 -0.04 1.49 1.37 3h3gA1 ILE -285 HG13 -0.04 -0.12 -0.39 -0.04 1.21 0.63 3h3gA1 ILE -285 HG23 -0.04 0.02 -0.22 -0.04 0.93 0.65 3h3gA1 ILE -285 HD13 0.03 -0.01 -0.10 -0.04 0.88 0.75 3h3gA1 ILE -284 H -0.12 0.57 0.26 -0.55 8.25 8.40 3h3gA1 ILE -284 HA 0.12 0.18 1.12 -0.75 4.18 4.84 3h3gA1 ILE -284 HB -0.61 0.03 -0.06 -0.04 1.89 1.21 3h3gA1 ILE -284 HG12 0.07 -0.04 -0.47 -0.04 1.49 1.01 3h3gA1 ILE -284 HG13 0.14 0.01 -0.06 -0.04 1.21 1.26 3h3gA1 ILE -284 HG23 -0.62 -0.00 -0.03 -0.04 0.93 0.23 3h3gA1 ILE -284 HD13 -0.45 -0.02 -0.13 -0.04 0.88 0.24 3h3gA1 PHE -283 H 0.48 0.64 0.33 -0.55 8.34 9.24 3h3gA1 PHE -283 HA 0.24 0.43 1.12 -0.75 4.62 5.67 3h3gA1 PHE -283 HB2 0.15 0.04 0.36 -0.04 3.15 3.66 3h3gA1 PHE -283 HB3 0.10 -0.11 0.01 -0.04 3.06 3.01 3h3gA1 PHE -283 HD2 0.09 0.04 -0.18 -0.04 7.28 7.18 3h3gA1 PHE -283 HE2 0.08 -0.00 -0.18 -0.04 7.38 7.24 3h3gA1 PHE -283 HZ 0.13 0.00 -0.14 -0.04 7.32 7.27 3h3gA1 TRP -282 H 0.51 0.71 0.37 -0.55 7.97 9.00 3h3gA1 TRP -282 HA 0.10 -0.03 0.47 -0.75 4.62 4.41 3h3gA1 TRP -282 HB2 0.08 0.05 -0.20 -0.04 3.23 3.12 3h3gA1 TRP -282 HB3 0.13 0.12 -0.08 -0.04 3.23 3.36 3h3gA1 TRP -282 HD1 -0.05 0.18 0.05 -0.04 7.22 7.36 3h3gA1 TRP -282 HE1 -0.19 0.01 0.02 -0.04 10.20 10.00 3h3gA1 TRP -282 HE3 0.01 0.24 0.14 -0.04 7.59 7.94 3h3gA1 TRP -282 HZ2 -0.23 0.03 0.02 -0.04 7.44 7.23 3h3gA1 TRP -282 HZ3 -0.09 -0.04 0.06 -0.04 7.13 7.01 3h3gA1 TRP -282 HH2 -0.16 -0.02 0.05 -0.04 7.19 7.03 3h3gA1 ALA -281 H -0.93 0.07 0.13 -0.55 8.40 7.12 3h3gA1 ALA -281 HA 0.04 0.21 0.47 -0.75 4.34 4.31 3h3gA1 ALA -281 HB3 -0.20 -0.00 0.07 -0.04 1.41 1.24 3h3gA1 HIS -280 H 0.35 0.23 0.25 -0.55 8.41 8.70 3h3gA1 HIS -280 HA 0.22 0.08 0.22 -0.75 4.63 4.39 3h3gA1 HIS -280 HB2 0.03 0.21 0.04 -0.04 3.26 3.50 3h3gA1 HIS -280 HB3 -0.01 0.09 0.15 -0.04 3.20 3.38 3h3gA1 HIS -280 HD2 0.06 0.14 -0.10 -0.04 6.97 7.04 3h3gA1 HIS -280 HE1 0.09 0.26 0.34 -0.04 7.75 8.39 3h3gA1 ASP -279 H -0.22 -0.04 -0.48 -0.55 8.40 7.11 3h3gA1 ASP -279 HA -0.23 0.23 0.31 -0.75 4.63 4.19 3h3gA1 ASP -279 HB2 -0.03 0.06 0.07 -0.04 2.71 2.76 3h3gA1 ASP -279 HB3 -0.29 0.01 0.06 -0.04 2.70 2.43 3h3gA1 ARG -278 H 0.14 0.28 -0.20 -0.55 8.46 8.12 3h3gA1 ARG -278 HA -0.24 0.09 0.49 -0.75 4.34 3.93 3h3gA1 ARG -278 HB2 -0.28 0.09 0.01 -0.04 1.90 1.67 3h3gA1 ARG -278 HB3 -0.83 0.03 0.06 -0.04 1.80 1.01 3h3gA1 ARG -278 HG2 0.02 -0.07 -0.09 -0.04 1.67 1.50 3h3gA1 ARG -278 HG3 -0.52 -0.06 0.00 -0.04 1.67 1.05 3h3gA1 ARG -278 HD2 -0.47 0.03 -0.02 -0.04 3.22 2.71 3h3gA1 ARG -278 HD3 -0.27 0.04 0.01 -0.04 3.22 2.96 3h3gA1 PHE -277 H 0.14 0.49 -0.35 -0.55 8.34 8.06 3h3gA1 PHE -277 HA -0.25 0.01 0.21 -0.75 4.62 3.83 3h3gA1 PHE -277 HB2 0.01 0.24 0.08 -0.04 3.15 3.44 3h3gA1 PHE -277 HB3 0.02 0.02 -0.08 -0.04 3.06 2.98 3h3gA1 PHE -277 HD2 0.11 0.04 -0.10 -0.04 7.28 7.29 3h3gA1 PHE -277 HE2 0.11 -0.01 -0.11 -0.04 7.38 7.34 3h3gA1 PHE -277 HZ 0.06 0.13 -0.08 -0.04 7.32 7.39 3h3gA1 GLY -276 H -0.08 0.37 -0.02 -0.55 8.43 8.15 3h3gA1 GLY -276 HA2 -0.80 0.01 0.53 -0.51 4.01 3.24 3h3gA1 GLY -276 HA3 -0.37 0.34 0.35 -0.51 4.01 3.82 3h3gA1 GLY -275 H -0.25 0.25 -0.28 -0.55 8.43 7.60 3h3gA1 GLY -275 HA2 -0.12 0.01 0.51 -0.51 4.01 3.90 3h3gA1 GLY -275 HA3 -0.18 0.09 0.32 -0.51 4.01 3.73 3h3gA1 TYR -274 H -0.30 0.30 -0.16 -0.55 8.29 7.59 3h3gA1 TYR -274 HA -0.04 0.07 0.39 -0.75 4.56 4.22 3h3gA1 TYR -274 HB2 -0.00 0.11 0.05 -0.04 3.06 3.18 3h3gA1 TYR -274 HB3 0.16 -0.05 -0.11 -0.04 2.98 2.93 3h3gA1 TYR -274 HD2 -0.34 -0.01 -0.10 -0.04 7.15 6.66 3h3gA1 TYR -274 HE2 -0.44 -0.00 -0.06 -0.04 6.85 6.31 3h3gA1 ALA -273 H -0.00 0.64 -0.07 -0.55 8.40 8.42 3h3gA1 ALA -273 HA 0.09 -0.06 0.56 -0.75 4.34 4.17 3h3gA1 ALA -273 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 3h3gA1 GLN -272 H -0.16 0.58 -0.15 -0.55 8.47 8.19 3h3gA1 GLN -272 HA 0.13 0.01 0.38 -0.75 4.36 4.12 3h3gA1 GLN -272 HB2 0.03 -0.03 0.16 -0.04 2.15 2.28 3h3gA1 GLN -272 HB3 -0.02 0.12 0.20 -0.04 2.02 2.28 3h3gA1 GLN -272 HG2 0.03 0.04 -0.16 -0.04 2.40 2.28 3h3gA1 GLN -272 HG3 0.09 -0.03 0.08 -0.04 2.39 2.48 3h3gA1 GLN -272 HE21 0.04 -0.02 0.02 -0.04 6.97 6.96 3h3gA1 GLN -272 HE22 0.08 0.00 0.03 -0.04 7.69 7.76 3h3gA1 SER -271 H 0.02 0.29 -0.45 -0.55 8.46 7.77 3h3gA1 SER -271 HA 0.00 0.06 0.42 -0.75 4.49 4.21 3h3gA1 SER -271 HB2 0.02 0.04 0.13 -0.04 3.95 4.10 3h3gA1 SER -271 HB3 -0.03 -0.05 0.11 -0.04 3.93 3.92 3h3gA1 GLY -270 H 0.04 0.43 -0.59 -0.55 8.43 7.76 3h3gA1 GLY -270 HA2 0.04 0.07 0.34 -0.51 4.01 3.94 3h3gA1 GLY -270 HA3 0.01 0.03 0.45 -0.51 4.01 3.99 3h3gA1 LEU -269 H 0.05 0.50 0.08 -0.55 8.37 8.46 3h3gA1 LEU -269 HA -0.05 0.19 0.79 -0.75 4.35 4.53 3h3gA1 LEU -269 HB2 0.05 -0.01 -0.06 -0.04 1.64 1.58 3h3gA1 LEU -269 HB3 -0.28 -0.12 0.06 -0.04 1.64 1.27 3h3gA1 LEU -269 HG -0.09 0.10 -0.21 -0.04 1.64 1.40 3h3gA1 LEU -269 HD13 -0.44 -0.04 -0.03 -0.04 0.93 0.39 3h3gA1 LEU -269 HD23 -0.27 0.02 -0.07 -0.04 0.89 0.52 3h3gA1 LEU -268 H 0.10 0.17 -0.03 -0.55 8.37 8.06 3h3gA1 LEU -268 HA 0.13 0.26 1.05 -0.75 4.35 5.05 3h3gA1 LEU -268 HB2 0.16 -0.06 0.03 -0.04 1.64 1.72 3h3gA1 LEU -268 HB3 0.16 0.21 0.05 -0.04 1.64 2.01 3h3gA1 LEU -268 HG 0.30 -0.15 -0.34 -0.04 1.64 1.41 3h3gA1 LEU -268 HD13 0.48 0.07 0.01 -0.04 0.93 1.45 3h3gA1 LEU -268 HD23 0.20 -0.01 -0.16 -0.04 0.89 0.88 3h3gA1 ALA -267 H 0.07 0.54 0.15 -0.55 8.40 8.61 3h3gA1 ALA -267 HA 0.04 0.06 0.62 -0.75 4.34 4.31 3h3gA1 ALA -267 HB3 0.04 0.00 -0.01 -0.04 1.41 1.39 3h3gA1 GLU -266 H 0.03 0.08 0.15 -0.55 8.60 8.32 3h3gA1 GLU -266 HA 0.03 0.19 0.68 -0.75 4.29 4.44 3h3gA1 GLU -266 HB2 0.03 0.00 0.11 -0.04 2.09 2.20 3h3gA1 GLU -266 HB3 0.01 -0.08 0.08 -0.04 1.99 1.97 3h3gA1 GLU -266 HG2 -0.02 0.11 -0.14 -0.04 2.34 2.25 3h3gA1 GLU -266 HG3 0.01 0.09 0.12 -0.04 2.34 2.52 3h3gA1 ILE -265 H -0.03 0.55 0.24 -0.55 8.25 8.46 3h3gA1 ILE -265 HA -0.01 0.11 0.79 -0.75 4.18 4.31 3h3gA1 ILE -265 HB -0.29 -0.07 -0.06 -0.04 1.89 1.42 3h3gA1 ILE -265 HG12 -0.14 -0.00 -0.31 -0.04 1.49 1.00 3h3gA1 ILE -265 HG13 -0.18 0.01 -0.04 -0.04 1.21 0.96 3h3gA1 ILE -265 HG23 -0.03 0.03 -0.19 -0.04 0.93 0.70 3h3gA1 ILE -265 HD13 -0.65 -0.00 -0.28 -0.04 0.88 -0.09 3h3gA1 THR -264 H 0.00 0.09 0.00 -0.55 8.28 7.82 3h3gA1 THR -264 HA -0.06 0.25 0.72 -0.75 4.39 4.55 3h3gA1 THR -264 HB -0.02 -0.02 0.10 -0.04 4.32 4.34 3h3gA1 THR -264 HG23 -0.01 0.03 -0.19 -0.04 1.22 1.02 3h3gA1 PRO -263 HA 0.01 0.03 0.65 -0.51 4.44 4.62 3h3gA1 PRO -263 HB2 0.21 0.04 -0.05 -0.04 2.28 2.44 3h3gA1 PRO -263 HB3 0.20 0.01 0.03 -0.04 2.02 2.22 3h3gA1 PRO -263 HG2 -0.42 0.04 0.02 -0.04 2.03 1.63 3h3gA1 PRO -263 HG3 -0.20 0.05 -0.04 -0.04 2.03 1.80 3h3gA1 PRO -263 HD2 -0.19 0.31 -0.12 -0.04 3.68 3.64 3h3gA1 PRO -263 HD3 -0.20 -0.03 -0.39 -0.04 3.65 2.99 3h3gA1 ASP -262 H 0.04 0.08 0.17 -0.55 8.40 8.14 3h3gA1 ASP -262 HA -0.03 0.25 0.61 -0.75 4.63 4.70 3h3gA1 ASP -262 HB2 0.01 -0.10 0.20 -0.04 2.71 2.77 3h3gA1 ASP -262 HB3 0.01 0.14 0.13 -0.04 2.70 2.93 3h3gA1 LYS -261 H -0.03 0.19 0.17 -0.55 8.42 8.20 3h3gA1 LYS -261 HA -0.10 0.14 0.33 -0.75 4.32 3.94 3h3gA1 LYS -261 HB2 -0.04 0.04 0.16 -0.04 1.87 1.99 3h3gA1 LYS -261 HB3 -0.02 -0.01 0.08 -0.04 1.79 1.79 3h3gA1 LYS -261 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.39 3h3gA1 LYS -261 HG3 -0.06 0.05 0.04 -0.04 1.46 1.45 3h3gA1 LYS -261 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.62 3h3gA1 LYS -261 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.58 3h3gA1 LYS -261 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 3h3gA1 LYS -261 HE3 -0.03 0.02 0.01 -0.04 2.99 2.94 3h3gA1 ALA -260 H 0.02 0.05 -0.13 -0.55 8.40 7.79 3h3gA1 ALA -260 HA 0.01 0.12 0.44 -0.75 4.34 4.15 3h3gA1 ALA -260 HB3 0.04 0.01 0.04 -0.04 1.41 1.47 3h3gA1 PHE -259 H 0.19 0.06 -0.30 -0.55 8.34 7.74 3h3gA1 PHE -259 HA 0.07 0.12 0.55 -0.75 4.62 4.60 3h3gA1 PHE -259 HB2 0.07 -0.06 0.08 -0.04 3.15 3.20 3h3gA1 PHE -259 HB3 0.08 0.05 0.05 -0.04 3.06 3.20 3h3gA1 PHE -259 HD2 0.24 0.01 -0.11 -0.04 7.28 7.37 3h3gA1 PHE -259 HE2 0.29 0.14 0.03 -0.04 7.38 7.80 3h3gA1 PHE -259 HZ 0.06 0.03 0.03 -0.04 7.32 7.39 3h3gA1 GLN -258 H 0.06 0.46 -0.17 -0.55 8.47 8.28 3h3gA1 GLN -258 HA 0.31 0.02 0.37 -0.75 4.36 4.31 3h3gA1 GLN -258 HB2 -0.23 0.02 0.11 -0.04 2.15 2.02 3h3gA1 GLN -258 HB3 -0.55 -0.02 -0.01 -0.04 2.02 1.40 3h3gA1 GLN -258 HG2 -1.84 -0.04 -0.02 -0.04 2.40 0.47 3h3gA1 GLN -258 HG3 -0.40 0.08 -0.14 -0.04 2.39 1.89 3h3gA1 GLN -258 HE21 -0.29 -0.06 -0.04 -0.04 6.97 6.54 3h3gA1 GLN -258 HE22 -0.30 0.40 -0.12 -0.04 7.69 7.63 3h3gA1 ASP -257 H -0.01 0.50 -0.19 -0.55 8.40 8.16 3h3gA1 ASP -257 HA 0.03 0.03 0.39 -0.75 4.63 4.33 3h3gA1 ASP -257 HB2 -0.01 0.13 0.10 -0.04 2.71 2.88 3h3gA1 ASP -257 HB3 -0.01 -0.06 0.06 -0.04 2.70 2.64 3h3gA1 LYS -256 H -0.10 0.39 -0.62 -0.55 8.42 7.54 3h3gA1 LYS -256 HA -0.13 0.01 0.59 -0.75 4.32 4.04 3h3gA1 LYS -256 HB2 -0.46 0.27 0.14 -0.04 1.87 1.78 3h3gA1 LYS -256 HB3 -0.24 -0.17 0.12 -0.04 1.79 1.46 3h3gA1 LYS -256 HG2 -0.10 -0.06 0.02 -0.04 1.46 1.28 3h3gA1 LYS -256 HG3 -0.14 0.20 0.10 -0.04 1.46 1.58 3h3gA1 LYS -256 HD2 -0.13 -0.07 0.07 -0.04 1.69 1.52 3h3gA1 LYS -256 HD3 -0.05 -0.05 0.03 -0.04 1.68 1.56 3h3gA1 LYS -256 HE2 -0.14 0.03 0.07 -0.04 2.99 2.91 3h3gA1 LYS -256 HE3 -0.12 0.08 0.07 -0.04 2.99 2.98 3h3gA1 LEU -255 H 0.05 0.48 -0.11 -0.55 8.37 8.24 3h3gA1 LEU -255 HA -0.30 0.25 1.02 -0.75 4.35 4.57 3h3gA1 LEU -255 HB2 -0.33 0.04 -0.02 -0.04 1.64 1.29 3h3gA1 LEU -255 HB3 -0.46 -0.07 0.00 -0.04 1.64 1.07 3h3gA1 LEU -255 HG -0.08 0.07 -0.04 -0.04 1.64 1.55 3h3gA1 LEU -255 HD13 -0.64 -0.03 -0.05 -0.04 0.93 0.17 3h3gA1 LEU -255 HD23 -0.24 -0.05 -0.36 -0.04 0.89 0.19 3h3gA1 TYR -254 H -0.27 0.35 0.22 -0.55 8.29 8.04 3h3gA1 TYR -254 HA 0.01 0.16 0.46 -0.75 4.56 4.43 3h3gA1 TYR -254 HB2 -0.51 -0.07 0.12 -0.04 3.06 2.55 3h3gA1 TYR -254 HB3 -0.01 -0.08 0.03 -0.04 2.98 2.88 3h3gA1 TYR -254 HD2 -0.01 -0.01 0.05 -0.04 7.15 7.14 3h3gA1 TYR -254 HE2 0.04 0.06 -0.09 -0.04 6.85 6.81 3h3gA1 PRO -253 HA 0.31 0.11 0.45 -0.51 4.44 4.80 3h3gA1 PRO -253 HB2 0.20 -0.02 0.10 -0.04 2.28 2.53 3h3gA1 PRO -253 HB3 0.16 0.05 0.08 -0.04 2.02 2.27 3h3gA1 PRO -253 HG2 0.15 0.05 0.10 -0.04 2.03 2.29 3h3gA1 PRO -253 HG3 0.15 0.10 0.11 -0.04 2.03 2.35 3h3gA1 PRO -253 HD2 0.29 0.05 0.23 -0.04 3.68 4.21 3h3gA1 PRO -253 HD3 0.15 0.30 0.25 -0.04 3.65 4.32 3h3gA1 PHE -252 H 0.31 0.16 -0.19 -0.55 8.34 8.07 3h3gA1 PHE -252 HA 0.06 0.07 0.24 -0.75 4.62 4.24 3h3gA1 PHE -252 HB2 0.01 0.05 0.05 -0.04 3.15 3.21 3h3gA1 PHE -252 HB3 0.03 0.02 0.05 -0.04 3.06 3.12 3h3gA1 PHE -252 HD2 -0.02 -0.02 -0.13 -0.04 7.28 7.07 3h3gA1 PHE -252 HE2 -0.24 0.01 -0.11 -0.04 7.38 7.00 3h3gA1 PHE -252 HZ -0.14 0.03 -0.11 -0.04 7.32 7.06 3h3gA1 THR -251 H -0.58 0.35 -0.49 -0.55 8.28 7.02 3h3gA1 THR -251 HA -0.41 0.07 0.57 -0.75 4.39 3.86 3h3gA1 THR -251 HB -0.46 -0.07 -0.04 -0.04 4.32 3.70 3h3gA1 THR -251 HG23 -0.80 -0.03 -0.08 -0.04 1.22 0.27 3h3gA1 TRP -250 H -0.14 0.37 -0.06 -0.55 7.97 7.59 3h3gA1 TRP -250 HA -0.06 0.05 0.49 -0.75 4.62 4.35 3h3gA1 TRP -250 HB2 -0.02 0.14 0.14 -0.04 3.23 3.45 3h3gA1 TRP -250 HB3 -0.02 -0.03 -0.03 -0.04 3.23 3.11 3h3gA1 TRP -250 HD1 -0.04 0.02 -0.16 -0.04 7.22 6.99 3h3gA1 TRP -250 HE1 -0.08 0.39 0.15 -0.04 10.20 10.62 3h3gA1 TRP -250 HE3 -0.07 -0.02 0.06 -0.04 7.59 7.53 3h3gA1 TRP -250 HZ2 0.14 0.04 -0.09 -0.04 7.44 7.49 3h3gA1 TRP -250 HZ3 -0.22 0.06 0.06 -0.04 7.13 6.98 3h3gA1 TRP -250 HH2 0.26 -0.05 -0.03 -0.04 7.19 7.33 3h3gA1 ASP -249 H 0.16 0.43 -0.19 -0.55 8.40 8.24 3h3gA1 ASP -249 HA 0.13 0.01 0.34 -0.75 4.63 4.36 3h3gA1 ASP -249 HB2 0.12 0.15 0.07 -0.04 2.71 3.01 3h3gA1 ASP -249 HB3 0.11 -0.01 -0.01 -0.04 2.70 2.75 3h3gA1 ALA -248 H -0.01 0.29 -0.42 -0.55 8.40 7.71 3h3gA1 ALA -248 HA 0.01 0.05 0.38 -0.75 4.34 4.02 3h3gA1 ALA -248 HB3 -0.40 0.02 0.11 -0.04 1.41 1.10 3h3gA1 VAL -247 H 0.06 0.43 -0.49 -0.55 8.24 7.70 3h3gA1 VAL -247 HA 0.07 0.13 0.74 -0.75 4.13 4.32 3h3gA1 VAL -247 HB -0.03 -0.18 0.15 -0.04 2.12 2.02 3h3gA1 VAL -247 HG13 -0.14 -0.03 -0.27 -0.04 0.97 0.48 3h3gA1 VAL -247 HG23 0.08 0.06 0.06 -0.04 0.95 1.11 3h3gA1 ARG -246 H 0.13 0.40 -0.28 -0.55 8.46 8.15 3h3gA1 ARG -246 HA 0.12 0.20 0.78 -0.75 4.34 4.68 3h3gA1 ARG -246 HB2 0.12 0.07 -0.01 -0.04 1.90 2.04 3h3gA1 ARG -246 HB3 0.11 0.01 0.06 -0.04 1.80 1.94 3h3gA1 ARG -246 HG2 0.05 -0.21 -0.25 -0.04 1.67 1.22 3h3gA1 ARG -246 HG3 0.06 0.02 -0.42 -0.04 1.67 1.28 3h3gA1 ARG -246 HD2 0.06 -0.00 -0.09 -0.04 3.22 3.15 3h3gA1 ARG -246 HD3 0.02 -0.01 -0.14 -0.04 3.22 3.06 3h3gA1 TYR -245 H 0.17 0.93 0.25 -0.55 8.29 9.09 3h3gA1 TYR -245 HA 0.07 0.08 0.81 -0.75 4.56 4.77 3h3gA1 TYR -245 HB2 0.08 0.03 -0.20 -0.04 3.06 2.93 3h3gA1 TYR -245 HB3 0.07 0.06 0.05 -0.04 2.98 3.11 3h3gA1 TYR -245 HD2 0.06 0.03 -0.05 -0.04 7.15 7.15 3h3gA1 TYR -245 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.78 3h3gA1 ASN -244 H -0.45 0.15 0.11 -0.55 8.53 7.79 3h3gA1 ASN -244 HA -0.19 0.03 0.33 -0.75 4.76 4.18 3h3gA1 ASN -244 HB2 -0.16 0.15 0.15 -0.04 2.88 2.98 3h3gA1 ASN -244 HB3 -0.13 0.02 0.24 -0.04 2.79 2.88 3h3gA1 ASN -244 HD21 -0.20 -0.00 0.01 -0.04 7.03 6.79 3h3gA1 ASN -244 HD22 -0.10 0.06 -0.01 -0.04 7.74 7.64 3h3gA1 GLY -243 H -0.03 0.06 -0.29 -0.55 8.43 7.63 3h3gA1 GLY -243 HA2 -0.00 -0.01 0.21 -0.51 4.01 3.70 3h3gA1 GLY -243 HA3 -0.02 0.09 0.24 -0.51 4.01 3.81 3h3gA1 LYS -242 H 0.03 0.35 -0.58 -0.55 8.42 7.67 3h3gA1 LYS -242 HA 0.00 0.13 0.92 -0.75 4.32 4.62 3h3gA1 LYS -242 HB2 0.07 0.15 0.05 -0.04 1.87 2.10 3h3gA1 LYS -242 HB3 0.04 0.02 -0.05 -0.04 1.79 1.76 3h3gA1 LYS -242 HG2 0.01 -0.04 0.02 -0.04 1.46 1.41 3h3gA1 LYS -242 HG3 0.00 0.04 -0.24 -0.04 1.46 1.23 3h3gA1 LYS -242 HD2 0.01 0.15 0.01 -0.04 1.69 1.83 3h3gA1 LYS -242 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.66 3h3gA1 LYS -242 HE2 0.02 -0.03 0.01 -0.04 2.99 2.94 3h3gA1 LYS -242 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 3h3gA1 LEU -241 H -0.01 0.18 0.18 -0.55 8.37 8.17 3h3gA1 LEU -241 HA 0.08 0.26 0.83 -0.75 4.35 4.76 3h3gA1 LEU -241 HB2 -0.07 0.08 0.24 -0.04 1.64 1.84 3h3gA1 LEU -241 HB3 0.05 0.03 0.09 -0.04 1.64 1.77 3h3gA1 LEU -241 HG -0.08 -0.04 0.04 -0.04 1.64 1.52 3h3gA1 LEU -241 HD13 -0.46 0.01 0.02 -0.04 0.93 0.46 3h3gA1 LEU -241 HD23 0.16 -0.00 -0.09 -0.04 0.89 0.92 3h3gA1 ILE -240 H 0.06 0.64 0.38 -0.55 8.25 8.78 3h3gA1 ILE -240 HA 0.04 0.20 0.96 -0.75 4.18 4.63 3h3gA1 ILE -240 HB 0.14 -0.06 0.10 -0.04 1.89 2.03 3h3gA1 ILE -240 HG12 0.14 0.15 -0.04 -0.04 1.49 1.70 3h3gA1 ILE -240 HG13 0.07 -0.01 -0.20 -0.04 1.21 1.03 3h3gA1 ILE -240 HG23 0.15 0.02 -0.21 -0.04 0.93 0.85 3h3gA1 ILE -240 HD13 0.14 -0.03 -0.20 -0.04 0.88 0.75 3h3gA1 ALA -239 H -0.04 0.27 0.14 -0.55 8.40 8.23 3h3gA1 ALA -239 HA -0.11 0.11 0.43 -0.75 4.34 4.01 3h3gA1 ALA -239 HB3 -0.49 0.01 -0.20 -0.04 1.41 0.68 3h3gA1 TYR -238 H 0.06 0.64 0.27 -0.55 8.29 8.71 3h3gA1 TYR -238 HA -0.01 0.18 0.79 -0.75 4.56 4.77 3h3gA1 TYR -238 HB2 -0.10 -0.04 0.17 -0.04 3.06 3.05 3h3gA1 TYR -238 HB3 -0.03 0.08 -0.05 -0.04 2.98 2.94 3h3gA1 TYR -238 HD2 0.17 0.09 -0.01 -0.04 7.15 7.36 3h3gA1 TYR -238 HE2 -0.06 -0.02 -0.07 -0.04 6.85 6.66 3h3gA1 PRO -237 HA -0.19 0.10 0.63 -0.51 4.44 4.48 3h3gA1 PRO -237 HB2 -0.41 -0.06 -0.18 -0.04 2.28 1.59 3h3gA1 PRO -237 HB3 -0.34 0.09 -0.05 -0.04 2.02 1.69 3h3gA1 PRO -237 HG2 -1.24 -0.01 -0.14 -0.04 2.03 0.60 3h3gA1 PRO -237 HG3 -0.66 0.19 -0.29 -0.04 2.03 1.23 3h3gA1 PRO -237 HD2 -0.97 0.07 0.15 -0.04 3.68 2.89 3h3gA1 PRO -237 HD3 -0.72 0.27 0.20 -0.04 3.65 3.36 3h3gA1 ILE -236 H -0.07 0.77 0.34 -0.55 8.25 8.74 3h3gA1 ILE -236 HA -0.01 0.20 0.96 -0.75 4.18 4.57 3h3gA1 ILE -236 HB 0.09 -0.02 -0.02 -0.04 1.89 1.90 3h3gA1 ILE -236 HG12 0.01 0.06 -0.21 -0.04 1.49 1.30 3h3gA1 ILE -236 HG13 0.31 -0.05 -0.24 -0.04 1.21 1.19 3h3gA1 ILE -236 HG23 0.12 -0.02 -0.16 -0.04 0.93 0.83 3h3gA1 ILE -236 HD13 0.06 0.03 -0.31 -0.04 0.88 0.62 3h3gA1 ALA -235 H 0.00 0.36 0.27 -0.55 8.40 8.49 3h3gA1 ALA -235 HA 0.03 0.08 0.77 -0.75 4.34 4.46 3h3gA1 ALA -235 HB3 0.06 0.03 -0.28 -0.04 1.41 1.18 3h3gA1 VAL -234 H 0.06 0.92 0.22 -0.55 8.24 8.88 3h3gA1 VAL -234 HA 0.09 0.15 1.00 -0.75 4.13 4.62 3h3gA1 VAL -234 HB 0.12 -0.01 0.15 -0.04 2.12 2.35 3h3gA1 VAL -234 HG13 0.17 0.01 -0.16 -0.04 0.97 0.94 3h3gA1 VAL -234 HG23 0.14 -0.00 -0.14 -0.04 0.95 0.90 3h3gA1 GLU -233 H 0.14 0.84 0.45 -0.55 8.60 9.48 3h3gA1 GLU -233 HA 0.11 0.13 0.90 -0.75 4.29 4.68 3h3gA1 GLU -233 HB2 0.26 -0.10 0.11 -0.04 2.09 2.32 3h3gA1 GLU -233 HB3 0.47 -0.04 0.02 -0.04 1.99 2.40 3h3gA1 GLU -233 HG2 0.19 0.19 -0.14 -0.04 2.34 2.54 3h3gA1 GLU -233 HG3 0.11 0.03 -0.05 -0.04 2.34 2.38 3h3gA1 ALA -232 H 0.06 0.30 0.25 -0.55 8.40 8.46 3h3gA1 ALA -232 HA 0.16 0.09 0.54 -0.75 4.34 4.38 3h3gA1 ALA -232 HB3 0.08 0.07 -0.06 -0.04 1.41 1.46 3h3gA1 LEU -231 H -0.01 0.13 0.06 -0.55 8.37 8.01 3h3gA1 LEU -231 HA -0.08 0.04 0.36 -0.75 4.35 3.92 3h3gA1 LEU -231 HB2 -0.08 0.03 0.04 -0.04 1.64 1.59 3h3gA1 LEU -231 HB3 -0.04 0.06 -0.05 -0.04 1.64 1.57 3h3gA1 LEU -231 HG -0.29 -0.06 -0.03 -0.04 1.64 1.22 3h3gA1 LEU -231 HD13 -0.43 0.01 -0.05 -0.04 0.93 0.42 3h3gA1 LEU -231 HD23 -0.04 -0.02 -0.22 -0.04 0.89 0.57 3h3gA1 SER -230 H -0.02 0.52 0.32 -0.55 8.46 8.73 3h3gA1 SER -230 HA 0.01 0.18 0.70 -0.75 4.49 4.62 3h3gA1 SER -230 HB2 0.12 -0.06 -0.06 -0.04 3.95 3.92 3h3gA1 SER -230 HB3 0.06 0.19 0.03 -0.04 3.93 4.17 3h3gA1 LEU -229 H -0.01 0.47 0.05 -0.55 8.37 8.33 3h3gA1 LEU -229 HA -0.07 0.15 0.93 -0.75 4.35 4.61 3h3gA1 LEU -229 HB2 -0.13 -0.07 -0.04 -0.04 1.64 1.36 3h3gA1 LEU -229 HB3 -0.05 0.04 -0.14 -0.04 1.64 1.45 3h3gA1 LEU -229 HG -0.02 0.02 -0.33 -0.04 1.64 1.28 3h3gA1 LEU -229 HD13 -0.21 0.01 -0.04 -0.04 0.93 0.65 3h3gA1 LEU -229 HD23 -0.19 -0.01 -0.12 -0.04 0.89 0.52 3h3gA1 ILE -228 H -0.08 0.63 0.37 -0.55 8.25 8.62 3h3gA1 ILE -228 HA 0.05 0.30 1.07 -0.75 4.18 4.85 3h3gA1 ILE -228 HB -0.42 -0.10 0.05 -0.04 1.89 1.38 3h3gA1 ILE -228 HG12 0.10 0.01 -0.19 -0.04 1.49 1.38 3h3gA1 ILE -228 HG13 -0.02 0.04 -0.16 -0.04 1.21 1.02 3h3gA1 ILE -228 HG23 -0.16 0.01 -0.13 -0.04 0.93 0.62 3h3gA1 ILE -228 HD13 0.01 -0.02 -0.21 -0.04 0.88 0.62 3h3gA1 TYR -227 H -0.02 0.50 0.35 -0.55 8.29 8.57 3h3gA1 TYR -227 HA 0.24 0.27 1.18 -0.75 4.56 5.50 3h3gA1 TYR -227 HB2 0.07 0.11 0.07 -0.04 3.06 3.27 3h3gA1 TYR -227 HB3 0.01 -0.06 -0.18 -0.04 2.98 2.71 3h3gA1 TYR -227 HD2 0.00 0.13 -0.25 -0.04 7.15 6.99 3h3gA1 TYR -227 HE2 -0.03 0.04 -0.17 -0.04 6.85 6.65 3h3gA1 ASN -226 H 0.32 0.78 0.36 -0.55 8.53 9.44 3h3gA1 ASN -226 HA 0.02 0.12 0.72 -0.75 4.76 4.87 3h3gA1 ASN -226 HB2 -0.29 0.10 0.10 -0.04 2.88 2.75 3h3gA1 ASN -226 HB3 0.01 -0.01 0.29 -0.04 2.79 3.04 3h3gA1 ASN -226 HD21 -0.14 0.01 0.02 -0.04 7.03 6.87 3h3gA1 ASN -226 HD22 -0.30 0.12 0.04 -0.04 7.74 7.55 3h3gA1 LYS -225 H -0.11 0.77 0.43 -0.55 8.42 8.96 3h3gA1 LYS -225 HA 0.13 0.23 0.19 -0.75 4.32 4.11 3h3gA1 LYS -225 HB2 -0.08 0.01 0.03 -0.04 1.87 1.79 3h3gA1 LYS -225 HB3 -0.01 -0.03 -0.05 -0.04 1.79 1.66 3h3gA1 LYS -225 HG2 -0.03 0.07 -0.06 -0.04 1.46 1.40 3h3gA1 LYS -225 HG3 -0.40 -0.04 -0.17 -0.04 1.46 0.82 3h3gA1 LYS -225 HD2 -0.15 -0.02 -0.21 -0.04 1.69 1.27 3h3gA1 LYS -225 HD3 -0.07 -0.02 -0.07 -0.04 1.68 1.47 3h3gA1 LYS -225 HE2 -0.11 -0.02 -0.07 -0.04 2.99 2.75 3h3gA1 LYS -225 HE3 -0.33 0.06 -0.45 -0.04 2.99 2.22 3h3gA1 ASP -224 H -0.02 0.10 -0.12 -0.55 8.40 7.81 3h3gA1 ASP -224 HA -0.00 0.09 0.41 -0.75 4.63 4.37 3h3gA1 ASP -224 HB2 -0.03 -0.00 0.04 -0.04 2.71 2.68 3h3gA1 ASP -224 HB3 -0.02 0.03 0.03 -0.04 2.70 2.70 3h3gA1 LEU -223 H 0.01 0.07 -0.23 -0.55 8.37 7.67 3h3gA1 LEU -223 HA 0.01 0.13 0.71 -0.75 4.35 4.45 3h3gA1 LEU -223 HB2 0.03 0.03 0.07 -0.04 1.64 1.72 3h3gA1 LEU -223 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.60 3h3gA1 LEU -223 HG -0.04 -0.10 -0.03 -0.04 1.64 1.43 3h3gA1 LEU -223 HD13 -0.03 0.05 -0.19 -0.04 0.93 0.72 3h3gA1 LEU -223 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.80 3h3gA1 LEU -222 H 0.09 0.51 -0.19 -0.55 8.37 8.24 3h3gA1 LEU -222 HA 0.04 0.14 0.79 -0.75 4.35 4.57 3h3gA1 LEU -222 HB2 0.09 -0.07 -0.17 -0.04 1.64 1.46 3h3gA1 LEU -222 HB3 0.22 0.02 0.06 -0.04 1.64 1.89 3h3gA1 LEU -222 HG -0.04 -0.04 -0.43 -0.04 1.64 1.09 3h3gA1 LEU -222 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 3h3gA1 LEU -222 HD23 0.03 -0.02 -0.07 -0.04 0.89 0.78 3h3gA1 PRO -221 HA 0.10 0.11 0.40 -0.51 4.44 4.54 3h3gA1 PRO -221 HB2 0.01 -0.04 -0.02 -0.04 2.28 2.19 3h3gA1 PRO -221 HB3 0.02 0.04 0.08 -0.04 2.02 2.12 3h3gA1 PRO -221 HG2 0.00 -0.07 0.07 -0.04 2.03 1.98 3h3gA1 PRO -221 HG3 0.01 0.03 0.03 -0.04 2.03 2.05 3h3gA1 PRO -221 HD2 0.02 0.11 0.10 -0.04 3.68 3.87 3h3gA1 PRO -221 HD3 0.03 0.23 -0.21 -0.04 3.65 3.65 3h3gA1 ASN -220 H -0.02 0.12 -0.21 -0.55 8.53 7.87 3h3gA1 ASN -220 HA -0.11 0.22 0.85 -0.75 4.76 4.97 3h3gA1 ASN -220 HB2 -0.05 -0.05 0.10 -0.04 2.88 2.84 3h3gA1 ASN -220 HB3 -0.07 0.02 0.00 -0.04 2.79 2.70 3h3gA1 ASN -220 HD21 -0.02 -0.03 -0.09 -0.04 7.03 6.85 3h3gA1 ASN -220 HD22 -0.04 0.02 -0.05 -0.04 7.74 7.63 3h3gA1 PRO -219 HA -0.20 0.07 0.32 -0.51 4.44 4.12 3h3gA1 PRO -219 HB2 -0.39 0.10 -0.16 -0.04 2.28 1.79 3h3gA1 PRO -219 HB3 -0.68 0.01 -0.04 -0.04 2.02 1.27 3h3gA1 PRO -219 HG2 -0.46 -0.03 -0.06 -0.04 2.03 1.44 3h3gA1 PRO -219 HG3 -1.55 -0.00 -0.07 -0.04 2.03 0.37 3h3gA1 PRO -219 HD2 -0.33 0.07 0.16 -0.04 3.68 3.54 3h3gA1 PRO -219 HD3 -0.70 0.32 -0.16 -0.04 3.65 3.07 3h3gA1 PRO -218 HA -0.10 0.03 0.39 -0.51 4.44 4.26 3h3gA1 PRO -218 HB2 -0.12 0.04 -0.04 -0.04 2.28 2.13 3h3gA1 PRO -218 HB3 -0.08 0.03 0.02 -0.04 2.02 1.95 3h3gA1 PRO -218 HG2 -0.22 0.02 -0.02 -0.04 2.03 1.77 3h3gA1 PRO -218 HG3 -0.13 0.01 -0.02 -0.04 2.03 1.86 3h3gA1 PRO -218 HD2 -0.16 0.10 0.10 -0.04 3.68 3.68 3h3gA1 PRO -218 HD3 -0.10 0.15 0.12 -0.04 3.65 3.78 3h3gA1 LYS -217 H -0.08 0.09 0.16 -0.55 8.42 8.04 3h3gA1 LYS -217 HA -0.12 0.27 0.66 -0.75 4.32 4.38 3h3gA1 LYS -217 HB2 -0.06 -0.05 0.08 -0.04 1.87 1.80 3h3gA1 LYS -217 HB3 -0.06 -0.02 0.07 -0.04 1.79 1.74 3h3gA1 LYS -217 HG2 -0.08 0.03 -0.02 -0.04 1.46 1.35 3h3gA1 LYS -217 HG3 -0.09 0.12 -0.08 -0.04 1.46 1.37 3h3gA1 LYS -217 HD2 -0.05 -0.05 -0.00 -0.04 1.69 1.55 3h3gA1 LYS -217 HD3 -0.05 -0.01 -0.01 -0.04 1.68 1.57 3h3gA1 LYS -217 HE2 -0.05 -0.01 -0.02 -0.04 2.99 2.86 3h3gA1 LYS -217 HE3 -0.07 0.09 -0.04 -0.04 2.99 2.93 3h3gA1 THR -216 H -0.08 0.10 -0.07 -0.55 8.28 7.68 3h3gA1 THR -216 HA -0.02 0.19 1.03 -0.75 4.39 4.83 3h3gA1 THR -216 HB 0.02 -0.02 0.08 -0.04 4.32 4.36 3h3gA1 THR -216 HG23 -0.02 0.03 -0.17 -0.04 1.22 1.02 3h3gA1 TRP -215 H 0.23 0.84 0.18 -0.55 7.97 8.67 3h3gA1 TRP -215 HA 0.01 0.12 0.50 -0.75 4.62 4.50 3h3gA1 TRP -215 HB2 -0.14 0.02 0.16 -0.04 3.23 3.23 3h3gA1 TRP -215 HB3 -0.48 -0.01 -0.05 -0.04 3.23 2.66 3h3gA1 TRP -215 HD1 -0.02 0.09 -0.65 -0.04 7.22 6.60 3h3gA1 TRP -215 HE1 -0.08 0.06 -0.16 -0.04 10.20 9.98 3h3gA1 TRP -215 HE3 0.30 -0.04 -0.03 -0.04 7.59 7.78 3h3gA1 TRP -215 HZ2 -0.18 0.00 -0.09 -0.04 7.44 7.13 3h3gA1 TRP -215 HZ3 0.27 -0.00 -0.09 -0.04 7.13 7.26 3h3gA1 TRP -215 HH2 -0.25 -0.01 -0.10 -0.04 7.19 6.79 3h3gA1 GLU -214 H 0.09 0.09 -0.10 -0.55 8.60 8.13 3h3gA1 GLU -214 HA 0.34 0.11 0.33 -0.75 4.29 4.31 3h3gA1 GLU -214 HB2 0.04 -0.03 0.03 -0.04 2.09 2.10 3h3gA1 GLU -214 HB3 0.11 0.06 0.02 -0.04 1.99 2.13 3h3gA1 GLU -214 HG2 0.01 0.05 0.03 -0.04 2.34 2.40 3h3gA1 GLU -214 HG3 0.04 0.05 0.05 -0.04 2.34 2.44 3h3gA1 GLU -213 H 0.07 0.17 -0.47 -0.55 8.60 7.83 3h3gA1 GLU -213 HA 0.06 0.15 0.71 -0.75 4.29 4.46 3h3gA1 GLU -213 HB2 0.00 0.03 0.12 -0.04 2.09 2.20 3h3gA1 GLU -213 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 3h3gA1 GLU -213 HG2 -0.02 0.30 0.03 -0.04 2.34 2.61 3h3gA1 GLU -213 HG3 -0.03 0.06 -0.09 -0.04 2.34 2.24 3h3gA1 ILE -212 H 0.17 0.50 -0.33 -0.55 8.25 8.03 3h3gA1 ILE -212 HA 0.00 0.04 0.44 -0.75 4.18 3.91 3h3gA1 ILE -212 HB 0.27 0.18 0.15 -0.04 1.89 2.45 3h3gA1 ILE -212 HG12 -0.09 -0.02 -0.02 -0.04 1.49 1.32 3h3gA1 ILE -212 HG13 -0.04 0.06 0.06 -0.04 1.21 1.25 3h3gA1 ILE -212 HG23 0.08 -0.02 -0.10 -0.04 0.93 0.85 3h3gA1 ILE -212 HD13 -0.34 -0.01 -0.05 -0.04 0.88 0.44 3h3gA1 PRO -211 HA -0.85 0.08 0.48 -0.51 4.44 3.64 3h3gA1 PRO -211 HB2 -0.04 0.02 0.05 -0.04 2.28 2.26 3h3gA1 PRO -211 HB3 -0.22 0.07 0.07 -0.04 2.02 1.90 3h3gA1 PRO -211 HG2 0.10 0.06 0.06 -0.04 2.03 2.21 3h3gA1 PRO -211 HG3 -0.06 0.03 0.05 -0.04 2.03 2.01 3h3gA1 PRO -211 HD2 0.18 0.30 -0.16 -0.04 3.68 3.96 3h3gA1 PRO -211 HD3 0.31 0.19 0.12 -0.04 3.65 4.23 3h3gA1 ALA -210 H -0.03 0.21 -0.24 -0.55 8.40 7.80 3h3gA1 ALA -210 HA -0.01 0.07 0.50 -0.75 4.34 4.14 3h3gA1 ALA -210 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 3h3gA1 LEU -209 H -0.03 0.35 -0.16 -0.55 8.37 7.99 3h3gA1 LEU -209 HA -0.01 0.07 0.59 -0.75 4.35 4.24 3h3gA1 LEU -209 HB2 -0.02 0.07 0.14 -0.04 1.64 1.79 3h3gA1 LEU -209 HB3 -0.02 0.08 0.19 -0.04 1.64 1.85 3h3gA1 LEU -209 HG 0.00 -0.04 -0.10 -0.04 1.64 1.47 3h3gA1 LEU -209 HD13 -0.01 0.00 0.04 -0.04 0.93 0.92 3h3gA1 LEU -209 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.80 3h3gA1 ASP -208 H -0.07 0.64 -0.02 -0.55 8.40 8.41 3h3gA1 ASP -208 HA 0.03 -0.05 0.55 -0.75 4.63 4.41 3h3gA1 ASP -208 HB2 0.00 -0.03 0.20 -0.04 2.71 2.84 3h3gA1 ASP -208 HB3 -0.13 0.16 0.23 -0.04 2.70 2.92 3h3gA1 LYS -207 H -0.00 0.51 -0.02 -0.55 8.42 8.35 3h3gA1 LYS -207 HA 0.09 0.05 0.45 -0.75 4.32 4.16 3h3gA1 LYS -207 HB2 0.11 0.05 0.16 -0.04 1.87 2.15 3h3gA1 LYS -207 HB3 0.04 0.05 0.15 -0.04 1.79 1.98 3h3gA1 LYS -207 HG2 0.04 0.00 -0.14 -0.04 1.46 1.33 3h3gA1 LYS -207 HG3 0.07 0.00 0.06 -0.04 1.46 1.55 3h3gA1 LYS -207 HD2 0.06 -0.01 0.01 -0.04 1.69 1.72 3h3gA1 LYS -207 HD3 0.04 -0.01 -0.00 -0.04 1.68 1.66 3h3gA1 LYS -207 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.96 3h3gA1 LYS -207 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 3h3gA1 GLU -206 H 0.02 0.35 -0.35 -0.55 8.60 8.07 3h3gA1 GLU -206 HA 0.02 0.01 0.47 -0.75 4.29 4.03 3h3gA1 GLU -206 HB2 0.01 0.08 0.18 -0.04 2.09 2.32 3h3gA1 GLU -206 HB3 0.01 0.17 0.16 -0.04 1.99 2.29 3h3gA1 GLU -206 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 3h3gA1 GLU -206 HG3 0.01 -0.06 0.05 -0.04 2.34 2.29 3h3gA1 LEU -205 H 0.02 0.39 -0.14 -0.55 8.37 8.10 3h3gA1 LEU -205 HA 0.02 0.07 0.44 -0.75 4.35 4.13 3h3gA1 LEU -205 HB2 0.03 -0.03 0.00 -0.04 1.64 1.60 3h3gA1 LEU -205 HB3 0.03 -0.06 -0.35 -0.04 1.64 1.22 3h3gA1 LEU -205 HG 0.02 0.00 -0.06 -0.04 1.64 1.56 3h3gA1 LEU -205 HD13 0.03 0.00 -0.18 -0.04 0.93 0.74 3h3gA1 LEU -205 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 3h3gA1 LYS -204 H 0.04 0.72 0.03 -0.55 8.42 8.65 3h3gA1 LYS -204 HA 0.03 0.26 0.60 -0.75 4.32 4.46 3h3gA1 LYS -204 HB2 0.05 0.07 0.16 -0.04 1.87 2.10 3h3gA1 LYS -204 HB3 0.03 -0.09 0.08 -0.04 1.79 1.77 3h3gA1 LYS -204 HG2 0.07 0.01 0.21 -0.04 1.46 1.71 3h3gA1 LYS -204 HG3 0.09 -0.06 0.03 -0.04 1.46 1.47 3h3gA1 LYS -204 HD2 0.03 -0.07 0.07 -0.04 1.69 1.68 3h3gA1 LYS -204 HD3 0.04 0.11 0.07 -0.04 1.68 1.86 3h3gA1 LYS -204 HE2 0.03 0.05 0.07 -0.04 2.99 3.10 3h3gA1 LYS -204 HE3 0.03 -0.08 0.02 -0.04 2.99 2.92 3h3gA1 ALA -203 H 0.02 0.33 -0.46 -0.55 8.40 7.74 3h3gA1 ALA -203 HA 0.02 0.01 0.57 -0.75 4.34 4.18 3h3gA1 ALA -203 HB3 0.02 0.06 0.12 -0.04 1.41 1.56 3h3gA1 LYS -202 H 0.01 0.44 -0.33 -0.55 8.42 8.00 3h3gA1 LYS -202 HA 0.01 0.11 0.84 -0.75 4.32 4.52 3h3gA1 LYS -202 HB2 0.01 0.08 0.14 -0.04 1.87 2.06 3h3gA1 LYS -202 HB3 0.01 -0.02 0.18 -0.04 1.79 1.91 3h3gA1 LYS -202 HG2 0.00 -0.05 0.06 -0.04 1.46 1.43 3h3gA1 LYS -202 HG3 0.01 -0.01 -0.12 -0.04 1.46 1.29 3h3gA1 LYS -202 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 3h3gA1 LYS -202 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 3h3gA1 LYS -202 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3h3gA1 LYS -202 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 3h3gA1 GLY -201 H 0.01 0.31 -0.44 -0.55 8.43 7.76 3h3gA1 GLY -201 HA2 0.01 0.02 0.33 -0.51 4.01 3.86 3h3gA1 GLY -201 HA3 0.01 -0.02 0.47 -0.51 4.01 3.96 3h3gA1 LYS -200 H 0.02 0.33 0.02 -0.55 8.42 8.23 3h3gA1 LYS -200 HA 0.01 0.23 0.77 -0.75 4.32 4.58 3h3gA1 LYS -200 HB2 0.02 -0.06 -0.14 -0.04 1.87 1.64 3h3gA1 LYS -200 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 3h3gA1 LYS -200 HG2 0.00 0.10 -0.67 -0.04 1.46 0.85 3h3gA1 LYS -200 HG3 0.00 -0.09 -0.13 -0.04 1.46 1.21 3h3gA1 LYS -200 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 3h3gA1 LYS -200 HD3 -0.00 0.07 0.17 -0.04 1.68 1.88 3h3gA1 LYS -200 HE2 -0.01 0.07 -0.01 -0.04 2.99 3.00 3h3gA1 LYS -200 HE3 -0.01 -0.11 0.01 -0.04 2.99 2.84 3h3gA1 SER -199 H 0.04 0.47 0.30 -0.55 8.46 8.73 3h3gA1 SER -199 HA 0.06 0.17 0.77 -0.75 4.49 4.74 3h3gA1 SER -199 HB2 0.07 0.00 0.11 -0.04 3.95 4.09 3h3gA1 SER -199 HB3 0.05 0.07 -0.11 -0.04 3.93 3.90 3h3gA1 ALA -198 H 0.07 0.19 0.19 -0.55 8.40 8.30 3h3gA1 ALA -198 HA 0.05 0.10 0.52 -0.75 4.34 4.27 3h3gA1 ALA -198 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 3h3gA1 LEU -197 H 0.11 0.24 0.03 -0.55 8.37 8.21 3h3gA1 LEU -197 HA 0.14 0.34 0.92 -0.75 4.35 4.99 3h3gA1 LEU -197 HB2 0.07 0.04 -0.35 -0.04 1.64 1.36 3h3gA1 LEU -197 HB3 0.18 -0.01 -0.03 -0.04 1.64 1.74 3h3gA1 LEU -197 HG 0.51 -0.07 -0.42 -0.04 1.64 1.62 3h3gA1 LEU -197 HD13 0.04 0.04 -0.33 -0.04 0.93 0.64 3h3gA1 LEU -197 HD23 0.18 -0.00 -0.16 -0.04 0.89 0.87 3h3gA1 MET -196 H 0.17 0.68 0.28 -0.55 8.47 9.05 3h3gA1 MET -196 HA 0.09 0.10 0.65 -0.75 4.52 4.60 3h3gA1 MET -196 HB2 0.10 0.05 0.10 -0.04 2.15 2.36 3h3gA1 MET -196 HB3 0.04 -0.10 0.02 -0.04 2.03 1.94 3h3gA1 MET -196 HG2 0.06 0.16 0.04 -0.04 2.63 2.85 3h3gA1 MET -196 HG3 0.08 -0.01 -0.31 -0.04 2.56 2.29 3h3gA1 MET -196 HE3 -0.00 -0.02 -0.00 -0.04 2.10 2.04 3h3gA1 PHE -195 H -0.10 0.35 0.13 -0.55 8.34 8.16 3h3gA1 PHE -195 HA -0.09 0.09 0.52 -0.75 4.62 4.39 3h3gA1 PHE -195 HB2 0.06 0.06 0.21 -0.04 3.15 3.44 3h3gA1 PHE -195 HB3 0.05 -0.04 -0.01 -0.04 3.06 3.02 3h3gA1 PHE -195 HD2 0.19 -0.03 -0.27 -0.04 7.28 7.12 3h3gA1 PHE -195 HE2 0.32 -0.00 -0.28 -0.04 7.38 7.38 3h3gA1 PHE -195 HZ 0.22 -0.01 -0.12 -0.04 7.32 7.37 3h3gA1 ASN -194 H -0.22 0.17 0.09 -0.55 8.53 8.02 3h3gA1 ASN -194 HA -0.17 0.05 0.17 -0.75 4.76 4.05 3h3gA1 ASN -194 HB2 -0.42 0.00 0.03 -0.04 2.88 2.45 3h3gA1 ASN -194 HB3 -1.26 0.07 0.19 -0.04 2.79 1.74 3h3gA1 ASN -194 HD21 0.09 0.04 0.03 -0.04 7.03 7.15 3h3gA1 ASN -194 HD22 -0.05 0.07 0.07 -0.04 7.74 7.79 3h3gA1 LEU -193 H -0.14 0.78 0.33 -0.55 8.37 8.80 3h3gA1 LEU -193 HA -0.06 0.13 0.71 -0.75 4.35 4.38 3h3gA1 LEU -193 HB2 -0.11 0.21 0.11 -0.04 1.64 1.81 3h3gA1 LEU -193 HB3 -0.08 -0.02 0.12 -0.04 1.64 1.61 3h3gA1 LEU -193 HG -0.41 0.10 -0.03 -0.04 1.64 1.26 3h3gA1 LEU -193 HD13 -0.16 0.03 -0.10 -0.04 0.93 0.67 3h3gA1 LEU -193 HD23 -0.46 -0.01 -0.16 -0.04 0.89 0.22 3h3gA1 GLN -192 H -0.01 -0.07 -0.09 -0.55 8.47 7.76 3h3gA1 GLN -192 HA 0.02 0.23 0.52 -0.75 4.36 4.38 3h3gA1 GLN -192 HB2 0.03 -0.15 0.03 -0.04 2.15 2.03 3h3gA1 GLN -192 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 3h3gA1 GLN -192 HG2 -0.01 -0.01 0.03 -0.04 2.40 2.36 3h3gA1 GLN -192 HG3 0.00 -0.04 -0.01 -0.04 2.39 2.30 3h3gA1 GLN -192 HE21 -0.03 0.33 0.00 -0.04 6.97 7.23 3h3gA1 GLN -192 HE22 -0.04 0.19 -0.37 -0.04 7.69 7.43 3h3gA1 GLU -191 H 0.15 0.14 -0.26 -0.55 8.60 8.09 3h3gA1 GLU -191 HA 0.13 0.30 0.95 -0.75 4.29 4.91 3h3gA1 GLU -191 HB2 0.44 -0.04 0.11 -0.04 2.09 2.56 3h3gA1 GLU -191 HB3 0.30 -0.07 0.03 -0.04 1.99 2.21 3h3gA1 GLU -191 HG2 0.11 -0.03 -0.26 -0.04 2.34 2.12 3h3gA1 GLU -191 HG3 0.18 -0.05 -0.00 -0.04 2.34 2.43 3h3gA1 PRO -190 HA 0.32 0.11 0.22 -0.51 4.44 4.58 3h3gA1 PRO -190 HB2 0.62 0.03 -0.08 -0.04 2.28 2.81 3h3gA1 PRO -190 HB3 0.27 0.15 -0.19 -0.04 2.02 2.20 3h3gA1 PRO -190 HG2 0.21 -0.03 0.05 -0.04 2.03 2.22 3h3gA1 PRO -190 HG3 0.24 0.20 0.07 -0.04 2.03 2.50 3h3gA1 PRO -190 HD2 0.07 0.05 0.23 -0.04 3.68 3.99 3h3gA1 PRO -190 HD3 0.11 0.26 0.14 -0.04 3.65 4.12 3h3gA1 TYR -189 H 0.13 0.08 -0.37 -0.55 8.29 7.57 3h3gA1 TYR -189 HA 0.23 0.08 0.41 -0.75 4.56 4.52 3h3gA1 TYR -189 HB2 -0.51 -0.01 0.06 -0.04 3.06 2.56 3h3gA1 TYR -189 HB3 -0.18 -0.03 -0.01 -0.04 2.98 2.72 3h3gA1 TYR -189 HD2 -0.51 -0.01 -0.05 -0.04 7.15 6.54 3h3gA1 TYR -189 HE2 0.09 0.06 -0.04 -0.04 6.85 6.91 3h3gA1 PHE -188 H 0.62 0.42 -0.22 -0.55 8.34 8.61 3h3gA1 PHE -188 HA 0.14 0.10 0.53 -0.75 4.62 4.63 3h3gA1 PHE -188 HB2 0.40 0.30 0.14 -0.04 3.15 3.95 3h3gA1 PHE -188 HB3 0.52 -0.01 0.05 -0.04 3.06 3.58 3h3gA1 PHE -188 HD2 0.29 0.13 0.04 -0.04 7.28 7.70 3h3gA1 PHE -188 HE2 0.34 -0.03 0.07 -0.04 7.38 7.73 3h3gA1 PHE -188 HZ 0.64 -0.04 0.03 -0.04 7.32 7.91 3h3gA1 THR -187 H 0.45 0.17 -0.16 -0.55 8.28 8.19 3h3gA1 THR -187 HA 0.33 0.16 0.65 -0.75 4.39 4.77 3h3gA1 THR -187 HB 0.15 -0.04 0.03 -0.04 4.32 4.43 3h3gA1 THR -187 HG23 0.31 0.02 -0.08 -0.04 1.22 1.43 3h3gA1 TRP -186 H 0.49 0.38 -0.15 -0.55 7.97 8.14 3h3gA1 TRP -186 HA 0.11 -0.03 0.33 -0.75 4.62 4.27 3h3gA1 TRP -186 HB2 0.48 0.02 0.04 -0.04 3.23 3.73 3h3gA1 TRP -186 HB3 0.25 0.08 0.08 -0.04 3.23 3.60 3h3gA1 TRP -186 HD1 -0.11 -0.03 -0.10 -0.04 7.22 6.94 3h3gA1 TRP -186 HE1 -1.03 0.08 -0.12 -0.04 10.20 9.09 3h3gA1 TRP -186 HE3 0.15 -0.01 -0.06 -0.04 7.59 7.63 3h3gA1 TRP -186 HZ2 -0.22 -0.08 -0.30 -0.04 7.44 6.79 3h3gA1 TRP -186 HZ3 0.06 0.01 -0.11 -0.04 7.13 7.05 3h3gA1 TRP -186 HH2 0.03 0.09 -0.47 -0.04 7.19 6.80 3h3gA1 PRO -185 HA -0.12 0.26 0.05 -0.51 4.44 4.12 3h3gA1 PRO -185 HB2 0.08 0.05 -0.14 -0.04 2.28 2.23 3h3gA1 PRO -185 HB3 0.04 0.06 -0.26 -0.04 2.02 1.82 3h3gA1 PRO -185 HG2 0.03 0.07 -0.05 -0.04 2.03 2.04 3h3gA1 PRO -185 HG3 0.05 -0.07 -0.01 -0.04 2.03 1.95 3h3gA1 PRO -185 HD2 0.15 0.21 -0.58 -0.04 3.68 3.42 3h3gA1 PRO -185 HD3 0.23 0.21 -0.03 -0.04 3.65 4.03 3h3gA1 LEU -184 H -0.13 0.24 -0.38 -0.55 8.37 7.55 3h3gA1 LEU -184 HA -0.37 0.08 0.56 -0.75 4.35 3.88 3h3gA1 LEU -184 HB2 -0.89 -0.01 0.02 -0.04 1.64 0.72 3h3gA1 LEU -184 HB3 -0.41 0.14 0.09 -0.04 1.64 1.43 3h3gA1 LEU -184 HG -0.68 -0.02 -0.28 -0.04 1.64 0.63 3h3gA1 LEU -184 HD13 -1.64 -0.02 0.00 -0.04 0.93 -0.76 3h3gA1 LEU -184 HD23 -0.91 -0.01 -0.03 -0.04 0.89 -0.10 3h3gA1 ILE -183 H -0.32 0.46 0.01 -0.55 8.25 7.84 3h3gA1 ILE -183 HA -0.32 -0.03 0.56 -0.75 4.18 3.62 3h3gA1 ILE -183 HB -0.60 0.08 0.10 -0.04 1.89 1.43 3h3gA1 ILE -183 HG12 -0.13 -0.01 0.03 -0.04 1.49 1.33 3h3gA1 ILE -183 HG13 -0.16 0.05 -0.03 -0.04 1.21 1.04 3h3gA1 ILE -183 HG23 -0.40 -0.02 -0.07 -0.04 0.93 0.40 3h3gA1 ILE -183 HD13 0.13 -0.02 -0.09 -0.04 0.88 0.86 3h3gA1 ALA -182 H -0.78 0.57 -0.28 -0.55 8.40 7.36 3h3gA1 ALA -182 HA -0.55 0.02 0.35 -0.75 4.34 3.41 3h3gA1 ALA -182 HB3 -0.83 0.01 -0.00 -0.04 1.41 0.55 3h3gA1 ALA -181 H -0.25 0.19 -0.34 -0.55 8.40 7.45 3h3gA1 ALA -181 HA -0.06 0.22 0.26 -0.75 4.34 4.02 3h3gA1 ALA -181 HB3 0.04 0.01 0.11 -0.04 1.41 1.52 3h3gA1 ASP -180 H 0.02 0.13 -0.21 -0.55 8.40 7.79 3h3gA1 ASP -180 HA -0.01 0.35 1.11 -0.75 4.63 5.33 3h3gA1 ASP -180 HB2 -0.00 0.04 -0.03 -0.04 2.71 2.67 3h3gA1 ASP -180 HB3 0.04 -0.09 0.12 -0.04 2.70 2.73 3h3gA1 GLY -179 H -0.06 0.55 -0.32 -0.55 8.43 8.05 3h3gA1 GLY -179 HA2 0.04 0.09 0.12 -0.51 4.01 3.75 3h3gA1 GLY -179 HA3 0.03 0.03 0.85 -0.51 4.01 4.40 3h3gA1 GLY -178 H -0.13 0.21 -0.09 -0.55 8.43 7.88 3h3gA1 GLY -178 HA2 -0.13 0.15 0.63 -0.51 4.01 4.15 3h3gA1 GLY -178 HA3 -0.28 0.04 0.20 -0.51 4.01 3.45 3h3gA1 TYR -177 H -0.21 0.39 0.23 -0.55 8.29 8.15 3h3gA1 TYR -177 HA 0.30 0.13 0.40 -0.75 4.56 4.63 3h3gA1 TYR -177 HB2 0.12 -0.05 -0.05 -0.04 3.06 3.04 3h3gA1 TYR -177 HB3 0.07 0.20 -0.14 -0.04 2.98 3.06 3h3gA1 TYR -177 HD2 0.04 0.15 -0.49 -0.04 7.15 6.81 3h3gA1 TYR -177 HE2 0.03 0.07 -0.22 -0.04 6.85 6.68 3h3gA1 ALA -176 H 0.23 0.18 0.02 -0.55 8.40 8.29 3h3gA1 ALA -176 HA -0.42 0.08 0.67 -0.75 4.34 3.92 3h3gA1 ALA -176 HB3 -1.00 -0.00 0.11 -0.04 1.41 0.47 3h3gA1 PHE -175 H 0.08 0.13 0.12 -0.55 8.34 8.12 3h3gA1 PHE -175 HA 0.18 0.43 0.95 -0.75 4.62 5.44 3h3gA1 PHE -175 HB2 0.02 -0.09 0.02 -0.04 3.15 3.05 3h3gA1 PHE -175 HB3 0.17 0.07 -0.12 -0.04 3.06 3.14 3h3gA1 PHE -175 HD2 -0.18 0.05 -0.07 -0.04 7.28 7.04 3h3gA1 PHE -175 HE2 -0.16 0.11 -0.08 -0.04 7.38 7.21 3h3gA1 PHE -175 HZ -0.01 0.12 -0.05 -0.04 7.32 7.33 3h3gA1 LYS -174 H 0.35 0.62 0.25 -0.55 8.42 9.08 3h3gA1 LYS -174 HA -0.04 0.05 0.54 -0.75 4.32 4.11 3h3gA1 LYS -174 HB2 0.04 0.06 0.09 -0.04 1.87 2.02 3h3gA1 LYS -174 HB3 0.07 -0.07 0.15 -0.04 1.79 1.90 3h3gA1 LYS -174 HG2 -0.06 -0.02 -0.08 -0.04 1.46 1.26 3h3gA1 LYS -174 HG3 -0.06 0.06 -0.24 -0.04 1.46 1.17 3h3gA1 LYS -174 HD2 -0.67 -0.00 -0.03 -0.04 1.69 0.95 3h3gA1 LYS -174 HD3 -0.24 -0.01 -0.04 -0.04 1.68 1.35 3h3gA1 LYS -174 HE2 -0.11 0.02 0.02 -0.04 2.99 2.88 3h3gA1 LYS -174 HE3 -0.27 0.03 -0.00 -0.04 2.99 2.70 3h3gA1 TYR -173 H 0.13 0.19 0.15 -0.55 8.29 8.22 3h3gA1 TYR -173 HA -0.23 0.13 0.69 -0.75 4.56 4.39 3h3gA1 TYR -173 HB2 -0.07 0.04 0.03 -0.04 3.06 3.02 3h3gA1 TYR -173 HB3 -0.08 0.01 0.14 -0.04 2.98 3.01 3h3gA1 TYR -173 HD2 -1.08 -0.02 -0.20 -0.04 7.15 5.81 3h3gA1 TYR -173 HE2 -0.29 -0.01 -0.13 -0.04 6.85 6.38 3h3gA1 GLU -172 H -0.38 0.82 0.25 -0.55 8.60 8.75 3h3gA1 GLU -172 HA -0.15 0.07 0.72 -0.75 4.29 4.18 3h3gA1 GLU -172 HB2 -0.09 -0.02 -0.03 -0.04 2.09 1.91 3h3gA1 GLU -172 HB3 -0.14 0.02 0.08 -0.04 1.99 1.91 3h3gA1 GLU -172 HG2 -0.05 -0.01 -0.04 -0.04 2.34 2.20 3h3gA1 GLU -172 HG3 -0.08 0.02 -0.05 -0.04 2.34 2.19 3h3gA1 ASN -171 H -0.16 0.13 0.11 -0.55 8.53 8.07 3h3gA1 ASN -171 HA -0.34 -0.07 0.07 -0.75 4.76 3.67 3h3gA1 ASN -171 HB2 -0.08 0.01 0.15 -0.04 2.88 2.93 3h3gA1 ASN -171 HB3 -0.05 0.02 0.02 -0.04 2.79 2.73 3h3gA1 ASN -171 HD21 0.05 0.05 0.02 -0.04 7.03 7.10 3h3gA1 ASN -171 HD22 0.05 -0.04 -0.01 -0.04 7.74 7.70 3h3gA1 GLY -170 H -0.34 0.10 -0.10 -0.55 8.43 7.54 3h3gA1 GLY -170 HA2 -0.07 -0.03 0.41 -0.51 4.01 3.82 3h3gA1 GLY -170 HA3 -0.15 0.21 0.77 -0.51 4.01 4.34 3h3gA1 LYS -169 H -0.57 0.72 -0.11 -0.55 8.42 7.90 3h3gA1 LYS -169 HA -0.17 0.11 0.87 -0.75 4.32 4.37 3h3gA1 LYS -169 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.84 3h3gA1 LYS -169 HB3 -0.06 0.05 -0.25 -0.04 1.79 1.50 3h3gA1 LYS -169 HG2 -0.15 0.02 -0.09 -0.04 1.46 1.20 3h3gA1 LYS -169 HG3 -0.11 0.03 -0.16 -0.04 1.46 1.17 3h3gA1 LYS -169 HD2 -0.05 -0.02 -0.07 -0.04 1.69 1.51 3h3gA1 LYS -169 HD3 -0.06 0.02 -0.05 -0.04 1.68 1.55 3h3gA1 LYS -169 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3h3gA1 LYS -169 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.90 3h3gA1 TYR -168 H 0.15 0.10 0.17 -0.55 8.29 8.16 3h3gA1 TYR -168 HA 0.10 0.29 0.79 -0.75 4.56 5.00 3h3gA1 TYR -168 HB2 -0.02 -0.07 0.11 -0.04 3.06 3.04 3h3gA1 TYR -168 HB3 0.06 0.03 -0.10 -0.04 2.98 2.93 3h3gA1 TYR -168 HD2 0.22 0.06 -0.13 -0.04 7.15 7.25 3h3gA1 TYR -168 HE2 0.14 0.05 0.00 -0.04 6.85 7.00 3h3gA1 ASP -167 H 0.20 0.70 0.27 -0.55 8.40 9.02 3h3gA1 ASP -167 HA 0.06 0.13 0.86 -0.75 4.63 4.92 3h3gA1 ASP -167 HB2 0.02 0.07 0.09 -0.04 2.71 2.85 3h3gA1 ASP -167 HB3 0.09 0.01 0.28 -0.04 2.70 3.04 3h3gA1 ILE -166 H 0.06 0.25 0.12 -0.55 8.25 8.13 3h3gA1 ILE -166 HA 0.29 0.08 0.30 -0.75 4.18 4.10 3h3gA1 ILE -166 HB 0.06 0.10 0.10 -0.04 1.89 2.12 3h3gA1 ILE -166 HG12 0.06 -0.05 0.10 -0.04 1.49 1.56 3h3gA1 ILE -166 HG13 0.13 0.09 -0.13 -0.04 1.21 1.26 3h3gA1 ILE -166 HG23 -0.31 -0.00 -0.02 -0.04 0.93 0.56 3h3gA1 ILE -166 HD13 0.06 0.01 -0.01 -0.04 0.88 0.90 3h3gA1 LYS -165 H 0.09 0.00 -0.31 -0.55 8.42 7.65 3h3gA1 LYS -165 HA 0.13 0.22 0.68 -0.75 4.32 4.59 3h3gA1 LYS -165 HB2 -0.02 -0.01 -0.06 -0.04 1.87 1.75 3h3gA1 LYS -165 HB3 0.04 0.06 0.12 -0.04 1.79 1.97 3h3gA1 LYS -165 HG2 0.05 0.04 -0.01 -0.04 1.46 1.50 3h3gA1 LYS -165 HG3 -0.01 -0.16 0.04 -0.04 1.46 1.29 3h3gA1 LYS -165 HD2 -0.14 -0.03 0.02 -0.04 1.69 1.51 3h3gA1 LYS -165 HD3 -0.30 0.09 0.03 -0.04 1.68 1.46 3h3gA1 LYS -165 HE2 -0.86 -0.07 0.02 -0.04 2.99 2.05 3h3gA1 LYS -165 HE3 -0.21 -0.09 0.04 -0.04 2.99 2.68 3h3gA1 ASP -164 H 0.16 0.39 -0.33 -0.55 8.40 8.07 3h3gA1 ASP -164 HA 0.03 0.20 0.97 -0.75 4.63 5.07 3h3gA1 ASP -164 HB2 -0.02 -0.01 -0.02 -0.04 2.71 2.62 3h3gA1 ASP -164 HB3 0.12 -0.04 0.26 -0.04 2.70 2.99 3h3gA1 VAL -163 H 0.03 0.25 0.05 -0.55 8.24 8.02 3h3gA1 VAL -163 HA -0.12 0.50 0.85 -0.75 4.13 4.60 3h3gA1 VAL -163 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 3h3gA1 VAL -163 HG13 -0.14 -0.07 0.02 -0.04 0.97 0.74 3h3gA1 VAL -163 HG23 -0.02 0.01 -0.26 -0.04 0.95 0.64 3h3gA1 GLY -162 H -0.44 0.59 0.15 -0.55 8.43 8.18 3h3gA1 GLY -162 HA2 -0.63 0.13 0.80 -0.51 4.01 3.80 3h3gA1 GLY -162 HA3 -2.03 0.02 0.36 -0.51 4.01 1.85 3h3gA1 VAL -161 H -0.13 0.17 -0.19 -0.55 8.24 7.54 3h3gA1 VAL -161 HA 0.08 0.12 0.52 -0.75 4.13 4.09 3h3gA1 VAL -161 HB 0.01 0.02 0.00 -0.04 2.12 2.11 3h3gA1 VAL -161 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 3h3gA1 VAL -161 HG23 0.23 0.02 -0.03 -0.04 0.95 1.13 3h3gA1 ASP -160 H -0.07 0.11 -0.16 -0.55 8.40 7.74 3h3gA1 ASP -160 HA -0.02 0.24 0.91 -0.75 4.63 5.01 3h3gA1 ASP -160 HB2 -0.00 -0.05 -0.09 -0.04 2.71 2.52 3h3gA1 ASP -160 HB3 -0.00 0.16 -0.35 -0.04 2.70 2.47 3h3gA1 ASN -159 H -0.07 0.14 -0.28 -0.55 8.53 7.77 3h3gA1 ASN -159 HA 0.00 0.23 0.76 -0.75 4.76 5.00 3h3gA1 ASN -159 HB2 0.02 -0.07 0.15 -0.04 2.88 2.94 3h3gA1 ASN -159 HB3 -0.01 0.10 0.07 -0.04 2.79 2.90 3h3gA1 ASN -159 HD21 -0.13 0.30 0.09 -0.04 7.03 7.25 3h3gA1 ASN -159 HD22 -0.07 -0.01 0.04 -0.04 7.74 7.65 3h3gA1 ALA -158 H 0.02 0.22 0.12 -0.55 8.40 8.21 3h3gA1 ALA -158 HA 0.01 0.07 0.25 -0.75 4.34 3.92 3h3gA1 ALA -158 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 3h3gA1 GLY -157 H 0.01 0.11 -0.22 -0.55 8.43 7.79 3h3gA1 GLY -157 HA2 0.03 0.09 0.35 -0.51 4.01 3.97 3h3gA1 GLY -157 HA3 -0.00 0.29 -0.07 -0.51 4.01 3.72 3h3gA1 ALA -156 H -0.05 0.08 -0.37 -0.55 8.40 7.51 3h3gA1 ALA -156 HA -0.16 0.27 0.63 -0.75 4.34 4.33 3h3gA1 ALA -156 HB3 -0.08 0.03 0.01 -0.04 1.41 1.33 3h3gA1 LYS -155 H -0.02 0.48 -0.22 -0.55 8.42 8.11 3h3gA1 LYS -155 HA -0.01 0.01 0.42 -0.75 4.32 3.98 3h3gA1 LYS -155 HB2 0.01 0.11 0.05 -0.04 1.87 2.00 3h3gA1 LYS -155 HB3 0.01 -0.07 -0.09 -0.04 1.79 1.60 3h3gA1 LYS -155 HG2 0.00 -0.08 -0.11 -0.04 1.46 1.23 3h3gA1 LYS -155 HG3 -0.01 0.08 -0.12 -0.04 1.46 1.38 3h3gA1 LYS -155 HD2 0.01 0.01 -0.23 -0.04 1.69 1.44 3h3gA1 LYS -155 HD3 0.01 -0.06 -0.09 -0.04 1.68 1.50 3h3gA1 LYS -155 HE2 0.01 -0.12 -0.04 -0.04 2.99 2.79 3h3gA1 LYS -155 HE3 0.00 0.08 -0.06 -0.04 2.99 2.97 3h3gA1 ALA -154 H 0.04 0.63 -0.11 -0.55 8.40 8.40 3h3gA1 ALA -154 HA 0.11 -0.02 0.41 -0.75 4.34 4.09 3h3gA1 ALA -154 HB3 0.18 0.03 0.09 -0.04 1.41 1.67 3h3gA1 GLY -153 H -0.03 0.49 -0.30 -0.55 8.43 8.04 3h3gA1 GLY -153 HA2 -0.91 -0.02 0.24 -0.51 4.01 2.82 3h3gA1 GLY -153 HA3 -0.37 0.20 0.16 -0.51 4.01 3.49 3h3gA1 LEU -152 H -0.11 0.62 -0.06 -0.55 8.37 8.27 3h3gA1 LEU -152 HA -0.11 0.03 0.52 -0.75 4.35 4.03 3h3gA1 LEU -152 HB2 -0.05 0.05 0.11 -0.04 1.64 1.70 3h3gA1 LEU -152 HB3 -0.04 0.04 0.11 -0.04 1.64 1.71 3h3gA1 LEU -152 HG -0.02 -0.05 -0.14 -0.04 1.64 1.38 3h3gA1 LEU -152 HD13 -0.02 -0.01 0.05 -0.04 0.93 0.91 3h3gA1 LEU -152 HD23 -0.00 0.01 -0.08 -0.04 0.89 0.78 3h3gA1 THR -151 H -0.02 0.74 -0.11 -0.55 8.28 8.34 3h3gA1 THR -151 HA -0.01 -0.04 0.52 -0.75 4.39 4.10 3h3gA1 THR -151 HB 0.07 0.16 0.11 -0.04 4.32 4.62 3h3gA1 THR -151 HG23 0.03 -0.03 -0.05 -0.04 1.22 1.13 3h3gA1 PHE -150 H 0.03 0.53 -0.24 -0.55 8.34 8.10 3h3gA1 PHE -150 HA -0.01 0.00 0.42 -0.75 4.62 4.28 3h3gA1 PHE -150 HB2 -0.19 0.07 0.10 -0.04 3.15 3.09 3h3gA1 PHE -150 HB3 -0.55 0.14 0.07 -0.04 3.06 2.67 3h3gA1 PHE -150 HD2 -0.05 0.03 -0.12 -0.04 7.28 7.10 3h3gA1 PHE -150 HE2 0.30 0.03 -0.05 -0.04 7.38 7.61 3h3gA1 PHE -150 HZ 0.21 0.11 -0.12 -0.04 7.32 7.48 3h3gA1 LEU -149 H -0.10 0.41 -0.20 -0.55 8.37 7.94 3h3gA1 LEU -149 HA -0.04 0.01 0.42 -0.75 4.35 3.98 3h3gA1 LEU -149 HB2 -0.11 -0.00 0.10 -0.04 1.64 1.58 3h3gA1 LEU -149 HB3 -0.07 0.14 0.19 -0.04 1.64 1.86 3h3gA1 LEU -149 HG -0.03 0.02 -0.30 -0.04 1.64 1.30 3h3gA1 LEU -149 HD13 0.04 -0.02 -0.03 -0.04 0.93 0.88 3h3gA1 LEU -149 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 3h3gA1 VAL -148 H -0.06 0.58 -0.12 -0.55 8.24 8.09 3h3gA1 VAL -148 HA -0.04 0.05 0.39 -0.75 4.13 3.77 3h3gA1 VAL -148 HB -0.04 0.05 0.20 -0.04 2.12 2.29 3h3gA1 VAL -148 HG13 -0.03 -0.01 -0.04 -0.04 0.97 0.85 3h3gA1 VAL -148 HG23 -0.03 0.03 -0.11 -0.04 0.95 0.80 3h3gA1 ASP -147 H -0.10 0.66 -0.11 -0.55 8.40 8.30 3h3gA1 ASP -147 HA -0.07 -0.00 0.52 -0.75 4.63 4.33 3h3gA1 ASP -147 HB2 -0.22 0.10 0.16 -0.04 2.71 2.70 3h3gA1 ASP -147 HB3 -0.11 -0.05 0.03 -0.04 2.70 2.53 3h3gA1 LEU -146 H -0.23 0.56 -0.17 -0.55 8.37 7.99 3h3gA1 LEU -146 HA 0.05 0.00 0.46 -0.75 4.35 4.11 3h3gA1 LEU -146 HB2 -0.02 0.22 0.13 -0.04 1.64 1.93 3h3gA1 LEU -146 HB3 0.10 -0.08 -0.12 -0.04 1.64 1.49 3h3gA1 LEU -146 HG -0.54 0.15 0.04 -0.04 1.64 1.26 3h3gA1 LEU -146 HD13 0.39 -0.02 -0.07 -0.04 0.93 1.19 3h3gA1 LEU -146 HD23 0.08 -0.01 -0.02 -0.04 0.89 0.89 3h3gA1 ILE -145 H -0.05 0.44 -0.23 -0.55 8.25 7.87 3h3gA1 ILE -145 HA -0.03 0.17 0.59 -0.75 4.18 4.16 3h3gA1 ILE -145 HB -0.04 0.16 0.24 -0.04 1.89 2.21 3h3gA1 ILE -145 HG12 -0.04 -0.13 -0.33 -0.04 1.49 0.95 3h3gA1 ILE -145 HG13 -0.03 -0.03 -0.09 -0.04 1.21 1.02 3h3gA1 ILE -145 HG23 -0.04 0.02 0.02 -0.04 0.93 0.90 3h3gA1 ILE -145 HD13 -0.04 -0.01 -0.09 -0.04 0.88 0.70 3h3gA1 LYS -144 H -0.05 0.62 0.09 -0.55 8.42 8.52 3h3gA1 LYS -144 HA -0.05 0.02 0.45 -0.75 4.32 3.99 3h3gA1 LYS -144 HB2 -0.05 0.03 0.23 -0.04 1.87 2.04 3h3gA1 LYS -144 HB3 -0.04 -0.05 0.04 -0.04 1.79 1.70 3h3gA1 LYS -144 HG2 -0.03 -0.02 0.07 -0.04 1.46 1.44 3h3gA1 LYS -144 HG3 -0.04 0.18 0.07 -0.04 1.46 1.63 3h3gA1 LYS -144 HD2 -0.03 -0.04 -0.03 -0.04 1.69 1.55 3h3gA1 LYS -144 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.61 3h3gA1 LYS -144 HE2 -0.02 0.01 0.01 -0.04 2.99 2.96 3h3gA1 LYS -144 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 3h3gA1 ASN -143 H -0.09 0.58 -0.24 -0.55 8.53 8.23 3h3gA1 ASN -143 HA -0.13 0.10 0.64 -0.75 4.76 4.61 3h3gA1 ASN -143 HB2 -0.10 0.02 0.12 -0.04 2.88 2.88 3h3gA1 ASN -143 HB3 -0.18 -0.05 0.17 -0.04 2.79 2.68 3h3gA1 ASN -143 HD21 -0.02 -0.06 -0.04 -0.04 7.03 6.87 3h3gA1 ASN -143 HD22 -0.05 0.06 -0.03 -0.04 7.74 7.68 3h3gA1 LYS -142 H -0.14 0.43 -0.64 -0.55 8.42 7.52 3h3gA1 LYS -142 HA -0.09 0.14 0.38 -0.75 4.32 4.00 3h3gA1 LYS -142 HB2 -0.15 0.10 0.05 -0.04 1.87 1.82 3h3gA1 LYS -142 HB3 -0.07 -0.08 0.17 -0.04 1.79 1.76 3h3gA1 LYS -142 HG2 -0.10 0.04 -0.30 -0.04 1.46 1.06 3h3gA1 LYS -142 HG3 -0.07 -0.07 -0.05 -0.04 1.46 1.23 3h3gA1 LYS -142 HD2 -0.04 -0.11 0.04 -0.04 1.69 1.54 3h3gA1 LYS -142 HD3 -0.06 0.20 0.11 -0.04 1.68 1.89 3h3gA1 LYS -142 HE2 -0.05 0.17 0.11 -0.04 2.99 3.17 3h3gA1 LYS -142 HE3 -0.05 -0.06 0.04 -0.04 2.99 2.88 3h3gA1 HIS -141 H -0.17 0.59 -0.06 -0.55 8.41 8.22 3h3gA1 HIS -141 HA 0.02 0.13 0.81 -0.75 4.63 4.84 3h3gA1 HIS -141 HB2 0.02 -0.03 0.04 -0.04 3.26 3.25 3h3gA1 HIS -141 HB3 0.05 -0.11 0.12 -0.04 3.20 3.22 3h3gA1 HIS -141 HD2 -0.04 -0.05 0.03 -0.04 6.97 6.87 3h3gA1 HIS -141 HE1 0.02 -0.03 0.04 -0.04 7.75 7.73 3h3gA1 MET -140 H 0.02 0.34 -0.06 -0.55 8.47 8.22 3h3gA1 MET -140 HA 0.04 0.13 0.36 -0.75 4.52 4.29 3h3gA1 MET -140 HB2 0.03 -0.05 -0.21 -0.04 2.15 1.89 3h3gA1 MET -140 HB3 -0.03 -0.05 -0.03 -0.04 2.03 1.88 3h3gA1 MET -140 HG2 0.09 0.22 0.21 -0.04 2.63 3.12 3h3gA1 MET -140 HG3 0.16 -0.01 -0.34 -0.04 2.56 2.33 3h3gA1 MET -140 HE3 0.14 -0.01 -0.11 -0.04 2.10 2.07 3h3gA1 ASN -139 H -0.03 0.17 0.12 -0.55 8.53 8.24 3h3gA1 ASN -139 HA -0.03 0.26 0.91 -0.75 4.76 5.15 3h3gA1 ASN -139 HB2 -0.03 -0.08 0.12 -0.04 2.88 2.85 3h3gA1 ASN -139 HB3 -0.02 -0.06 0.01 -0.04 2.79 2.68 3h3gA1 ASN -139 HD21 -0.00 0.11 -0.08 -0.04 7.03 7.01 3h3gA1 ASN -139 HD22 -0.01 -0.07 -0.03 -0.04 7.74 7.59 3h3gA1 ALA -138 H -0.03 0.28 0.15 -0.55 8.40 8.25 3h3gA1 ALA -138 HA -0.05 0.07 0.25 -0.75 4.34 3.86 3h3gA1 ALA -138 HB3 -0.03 0.06 -0.03 -0.04 1.41 1.38 3h3gA1 ASP -137 H -0.03 0.02 -0.45 -0.55 8.40 7.40 3h3gA1 ASP -137 HA -0.02 0.19 0.55 -0.75 4.63 4.60 3h3gA1 ASP -137 HB2 -0.01 -0.02 0.09 -0.04 2.71 2.73 3h3gA1 ASP -137 HB3 -0.02 0.03 -0.00 -0.04 2.70 2.67 3h3gA1 THR -136 H -0.06 0.55 -0.21 -0.55 8.28 8.01 3h3gA1 THR -136 HA -0.04 -0.05 0.45 -0.75 4.39 4.01 3h3gA1 THR -136 HB -0.13 0.09 0.18 -0.04 4.32 4.42 3h3gA1 THR -136 HG23 -0.07 -0.05 -0.14 -0.04 1.22 0.91 3h3gA1 ASP -135 H -0.02 0.07 0.23 -0.55 8.40 8.13 3h3gA1 ASP -135 HA -0.04 0.08 0.95 -0.75 4.63 4.87 3h3gA1 ASP -135 HB2 0.03 -0.14 0.22 -0.04 2.71 2.78 3h3gA1 ASP -135 HB3 0.00 0.24 0.03 -0.04 2.70 2.93 3h3gA1 TYR -134 H 0.11 0.20 0.18 -0.55 8.29 8.23 3h3gA1 TYR -134 HA -0.11 0.09 0.30 -0.75 4.56 4.08 3h3gA1 TYR -134 HB2 -0.05 -0.00 0.18 -0.04 3.06 3.16 3h3gA1 TYR -134 HB3 0.01 -0.00 0.18 -0.04 2.98 3.13 3h3gA1 TYR -134 HD2 0.02 -0.01 -0.08 -0.04 7.15 7.04 3h3gA1 TYR -134 HE2 0.42 0.03 -0.00 -0.04 6.85 7.26 3h3gA1 SER -133 H 0.16 0.10 -0.01 -0.55 8.46 8.17 3h3gA1 SER -133 HA 0.13 0.12 0.32 -0.75 4.49 4.32 3h3gA1 SER -133 HB2 0.10 0.11 0.07 -0.04 3.95 4.18 3h3gA1 SER -133 HB3 0.14 -0.02 0.11 -0.04 3.93 4.11 3h3gA1 ILE -132 H 0.02 -0.02 -0.34 -0.55 8.25 7.37 3h3gA1 ILE -132 HA 0.01 0.14 0.43 -0.75 4.18 4.01 3h3gA1 ILE -132 HB -0.01 -0.19 0.14 -0.04 1.89 1.79 3h3gA1 ILE -132 HG12 0.01 0.09 0.00 -0.04 1.49 1.55 3h3gA1 ILE -132 HG13 0.01 -0.10 0.01 -0.04 1.21 1.09 3h3gA1 ILE -132 HG23 -0.00 0.04 -0.14 -0.04 0.93 0.78 3h3gA1 ILE -132 HD13 -0.00 0.02 0.00 -0.04 0.88 0.86 3h3gA1 ALA -131 H -0.05 0.50 -0.10 -0.55 8.40 8.21 3h3gA1 ALA -131 HA 0.01 0.07 0.37 -0.75 4.34 4.03 3h3gA1 ALA -131 HB3 -0.08 0.06 -0.21 -0.04 1.41 1.14 3h3gA1 GLU -130 H -0.12 0.58 -0.08 -0.55 8.60 8.43 3h3gA1 GLU -130 HA -0.03 0.06 0.42 -0.75 4.29 3.99 3h3gA1 GLU -130 HB2 -0.30 -0.05 0.07 -0.04 2.09 1.78 3h3gA1 GLU -130 HB3 -0.02 -0.00 0.09 -0.04 1.99 2.02 3h3gA1 GLU -130 HG2 0.05 0.05 -0.25 -0.04 2.34 2.15 3h3gA1 GLU -130 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 3h3gA1 ALA -129 H 0.02 0.54 -0.14 -0.55 8.40 8.27 3h3gA1 ALA -129 HA 0.04 0.05 0.41 -0.75 4.34 4.08 3h3gA1 ALA -129 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 3h3gA1 ALA -128 H 0.03 0.48 -0.23 -0.55 8.40 8.14 3h3gA1 ALA -128 HA 0.02 0.04 0.28 -0.75 4.34 3.93 3h3gA1 ALA -128 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 3h3gA1 PHE -127 H 0.17 0.53 -0.16 -0.55 8.34 8.33 3h3gA1 PHE -127 HA -0.00 0.10 0.56 -0.75 4.62 4.53 3h3gA1 PHE -127 HB2 -0.01 0.03 -0.00 -0.04 3.15 3.14 3h3gA1 PHE -127 HB3 -0.03 0.01 0.04 -0.04 3.06 3.04 3h3gA1 PHE -127 HD2 -0.03 0.02 -0.36 -0.04 7.28 6.87 3h3gA1 PHE -127 HE2 -0.05 0.07 -0.28 -0.04 7.38 7.08 3h3gA1 PHE -127 HZ -0.00 0.03 -0.56 -0.04 7.32 6.75 3h3gA1 ASN -126 H 0.10 0.56 -0.13 -0.55 8.53 8.52 3h3gA1 ASN -126 HA -0.04 0.04 0.38 -0.75 4.76 4.38 3h3gA1 ASN -126 HB2 0.05 0.07 0.10 -0.04 2.88 3.06 3h3gA1 ASN -126 HB3 0.03 -0.01 0.11 -0.04 2.79 2.88 3h3gA1 ASN -126 HD21 0.06 -0.11 -0.19 -0.04 7.03 6.75 3h3gA1 ASN -126 HD22 0.06 0.00 -0.15 -0.04 7.74 7.61 3h3gA1 LYS -125 H -0.04 0.22 -0.53 -0.55 8.42 7.52 3h3gA1 LYS -125 HA -0.04 0.20 0.88 -0.75 4.32 4.60 3h3gA1 LYS -125 HB2 -0.02 0.03 0.04 -0.04 1.87 1.89 3h3gA1 LYS -125 HB3 -0.02 -0.04 0.14 -0.04 1.79 1.83 3h3gA1 LYS -125 HG2 -0.01 0.02 -0.01 -0.04 1.46 1.42 3h3gA1 LYS -125 HG3 0.00 0.06 -0.09 -0.04 1.46 1.39 3h3gA1 LYS -125 HD2 0.00 -0.02 -0.06 -0.04 1.69 1.57 3h3gA1 LYS -125 HD3 -0.00 -0.02 -0.00 -0.04 1.68 1.62 3h3gA1 LYS -125 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 3h3gA1 LYS -125 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 3h3gA1 GLY -124 H -0.20 0.41 -0.24 -0.55 8.43 7.86 3h3gA1 GLY -124 HA2 -0.24 0.05 0.32 -0.51 4.01 3.63 3h3gA1 GLY -124 HA3 -0.12 0.03 0.36 -0.51 4.01 3.77 3h3gA1 GLU -123 H -0.06 0.45 -0.02 -0.55 8.60 8.42 3h3gA1 GLU -123 HA -0.02 0.18 0.60 -0.75 4.29 4.30 3h3gA1 GLU -123 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 3h3gA1 GLU -123 HB3 0.01 -0.08 0.03 -0.04 1.99 1.90 3h3gA1 GLU -123 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 3h3gA1 GLU -123 HG3 -0.02 0.12 -0.17 -0.04 2.34 2.23 3h3gA1 THR -122 H -0.03 0.25 -0.05 -0.55 8.28 7.91 3h3gA1 THR -122 HA 0.05 0.24 0.82 -0.75 4.39 4.75 3h3gA1 THR -122 HB 0.08 -0.04 -0.33 -0.04 4.32 3.99 3h3gA1 THR -122 HG23 0.22 -0.01 -0.31 -0.04 1.22 1.08 3h3gA1 ALA -121 H 0.09 0.55 0.24 -0.55 8.40 8.73 3h3gA1 ALA -121 HA 0.07 0.03 0.50 -0.75 4.34 4.19 3h3gA1 ALA -121 HB3 0.08 0.02 0.10 -0.04 1.41 1.57 3h3gA1 MET -120 H 0.20 0.24 0.07 -0.55 8.47 8.43 3h3gA1 MET -120 HA 0.26 0.25 1.16 -0.75 4.52 5.44 3h3gA1 MET -120 HB2 0.05 -0.02 0.07 -0.04 2.15 2.22 3h3gA1 MET -120 HB3 0.00 0.01 0.03 -0.04 2.03 2.04 3h3gA1 MET -120 HG2 0.14 0.04 -0.06 -0.04 2.63 2.70 3h3gA1 MET -120 HG3 0.09 -0.05 -0.34 -0.04 2.56 2.22 3h3gA1 MET -120 HE3 -0.05 0.01 -0.11 -0.04 2.10 1.91 3h3gA1 THR -119 H -0.22 0.78 0.41 -0.55 8.28 8.71 3h3gA1 THR -119 HA 0.04 0.17 0.56 -0.75 4.39 4.41 3h3gA1 THR -119 HB -0.11 0.06 -0.02 -0.04 4.32 4.22 3h3gA1 THR -119 HG23 -0.73 -0.02 -0.15 -0.04 1.22 0.28 3h3gA1 ILE -118 H 0.07 0.19 0.20 -0.55 8.25 8.16 3h3gA1 ILE -118 HA -0.06 0.37 1.04 -0.75 4.18 4.78 3h3gA1 ILE -118 HB -0.15 -0.11 0.13 -0.04 1.89 1.72 3h3gA1 ILE -118 HG12 -0.20 0.10 -0.07 -0.04 1.49 1.28 3h3gA1 ILE -118 HG13 -0.27 -0.07 -0.38 -0.04 1.21 0.45 3h3gA1 ILE -118 HG23 0.03 0.01 -0.10 -0.04 0.93 0.83 3h3gA1 ILE -118 HD13 -0.64 0.00 -0.10 -0.04 0.88 0.10 3h3gA1 ASN -117 H -0.01 0.59 0.30 -0.55 8.53 8.87 3h3gA1 ASN -117 HA 0.32 0.02 0.58 -0.75 4.76 4.93 3h3gA1 ASN -117 HB2 -0.04 0.02 -0.43 -0.04 2.88 2.39 3h3gA1 ASN -117 HB3 -0.14 0.10 -0.10 -0.04 2.79 2.62 3h3gA1 ASN -117 HD21 -0.25 -0.07 0.03 -0.04 7.03 6.71 3h3gA1 ASN -117 HD22 -0.17 0.06 -0.03 -0.04 7.74 7.57 3h3gA1 GLY -116 H -0.69 0.05 0.14 -0.55 8.43 7.39 3h3gA1 GLY -116 HA2 -0.63 0.33 0.63 -0.51 4.01 3.84 3h3gA1 GLY -116 HA3 -2.20 -0.03 0.26 -0.51 4.01 1.53 3h3gA1 PRO -115 HA -3.14 0.10 0.34 -0.51 4.44 1.22 3h3gA1 PRO -115 HB2 -0.56 0.16 -0.29 -0.04 2.28 1.54 3h3gA1 PRO -115 HB3 -1.43 -0.02 -0.04 -0.04 2.02 0.49 3h3gA1 PRO -115 HG2 -0.27 0.04 0.10 -0.04 2.03 1.86 3h3gA1 PRO -115 HG3 -0.49 0.12 0.10 -0.04 2.03 1.72 3h3gA1 PRO -115 HD2 -0.55 0.05 0.14 -0.04 3.68 3.28 3h3gA1 PRO -115 HD3 -0.48 0.35 0.26 -0.04 3.65 3.74 3h3gA1 TRP -114 H -0.47 0.04 -0.25 -0.55 7.97 6.74 3h3gA1 TRP -114 HA -0.19 0.14 0.31 -0.75 4.62 4.13 3h3gA1 TRP -114 HB2 -0.08 0.31 0.04 -0.04 3.23 3.46 3h3gA1 TRP -114 HB3 -0.14 -0.01 0.00 -0.04 3.23 3.04 3h3gA1 TRP -114 HD1 0.10 0.10 -0.24 -0.04 7.22 7.14 3h3gA1 TRP -114 HE1 0.38 -0.01 -0.01 -0.04 10.20 10.52 3h3gA1 TRP -114 HE3 -0.16 0.13 -0.06 -0.04 7.59 7.46 3h3gA1 TRP -114 HZ2 0.18 0.01 -0.00 -0.04 7.44 7.59 3h3gA1 TRP -114 HZ3 -0.08 0.03 -0.05 -0.04 7.13 7.00 3h3gA1 TRP -114 HH2 0.08 0.04 -0.08 -0.04 7.19 7.18 3h3gA1 ALA -113 H -0.96 0.37 -0.44 -0.55 8.40 6.82 3h3gA1 ALA -113 HA 0.12 0.09 0.54 -0.75 4.34 4.33 3h3gA1 ALA -113 HB3 -0.12 0.01 0.03 -0.04 1.41 1.29 3h3gA1 TRP -112 H -0.29 0.64 -0.21 -0.55 7.97 7.57 3h3gA1 TRP -112 HA -0.21 0.04 0.23 -0.75 4.62 3.92 3h3gA1 TRP -112 HB2 0.02 0.06 0.08 -0.04 3.23 3.35 3h3gA1 TRP -112 HB3 0.10 -0.01 0.02 -0.04 3.23 3.29 3h3gA1 TRP -112 HD1 -0.17 -0.03 -0.19 -0.04 7.22 6.79 3h3gA1 TRP -112 HE1 -0.11 0.04 -0.22 -0.04 10.20 9.87 3h3gA1 TRP -112 HE3 0.03 0.04 0.00 -0.04 7.59 7.62 3h3gA1 TRP -112 HZ2 -0.06 0.08 -0.07 -0.04 7.44 7.34 3h3gA1 TRP -112 HZ3 -0.00 -0.02 -0.07 -0.04 7.13 6.99 3h3gA1 TRP -112 HH2 -0.03 0.03 -0.36 -0.04 7.19 6.79 3h3gA1 SER -111 H 0.13 0.25 -0.10 -0.55 8.46 8.19 3h3gA1 SER -111 HA 0.13 0.08 0.57 -0.75 4.49 4.51 3h3gA1 SER -111 HB2 0.07 0.02 0.13 -0.04 3.95 4.13 3h3gA1 SER -111 HB3 0.11 0.03 0.10 -0.04 3.93 4.14 3h3gA1 ASN -110 H 0.07 0.19 -0.14 -0.55 8.53 8.11 3h3gA1 ASN -110 HA 0.05 0.08 0.60 -0.75 4.76 4.73 3h3gA1 ASN -110 HB2 0.07 0.08 0.11 -0.04 2.88 3.10 3h3gA1 ASN -110 HB3 0.06 0.01 0.02 -0.04 2.79 2.84 3h3gA1 ASN -110 HD21 0.10 -0.01 0.01 -0.04 7.03 7.09 3h3gA1 ASN -110 HD22 0.13 -0.04 0.02 -0.04 7.74 7.81 3h3gA1 ILE -109 H -0.00 0.28 -0.19 -0.55 8.25 7.79 3h3gA1 ILE -109 HA -0.01 0.06 0.56 -0.75 4.18 4.04 3h3gA1 ILE -109 HB -0.65 0.09 0.04 -0.04 1.89 1.33 3h3gA1 ILE -109 HG12 0.04 -0.03 -0.06 -0.04 1.49 1.40 3h3gA1 ILE -109 HG13 -0.06 0.17 0.07 -0.04 1.21 1.35 3h3gA1 ILE -109 HG23 -0.15 0.01 -0.08 -0.04 0.93 0.68 3h3gA1 ILE -109 HD13 -0.27 -0.03 -0.15 -0.04 0.88 0.38 3h3gA1 ASP -108 H 0.04 0.50 -0.05 -0.55 8.40 8.35 3h3gA1 ASP -108 HA 0.15 0.04 0.46 -0.75 4.63 4.52 3h3gA1 ASP -108 HB2 0.09 0.14 0.24 -0.04 2.71 3.14 3h3gA1 ASP -108 HB3 0.09 -0.04 0.04 -0.04 2.70 2.75 3h3gA1 THR -107 H 0.05 0.45 -0.16 -0.55 8.28 8.07 3h3gA1 THR -107 HA 0.03 -0.00 0.39 -0.75 4.39 4.06 3h3gA1 THR -107 HB 0.03 0.12 0.17 -0.04 4.32 4.60 3h3gA1 THR -107 HG23 0.02 -0.02 -0.03 -0.04 1.22 1.15 3h3gA1 SER -106 H 0.02 0.33 -0.28 -0.55 8.46 7.99 3h3gA1 SER -106 HA 0.01 0.01 0.44 -0.75 4.49 4.20 3h3gA1 SER -106 HB2 -0.01 0.25 0.26 -0.04 3.95 4.41 3h3gA1 SER -106 HB3 0.01 0.05 0.24 -0.04 3.93 4.20 3h3gA1 LYS -105 H 0.03 0.36 -0.50 -0.55 8.42 7.76 3h3gA1 LYS -105 HA 0.04 0.05 0.29 -0.75 4.32 3.94 3h3gA1 LYS -105 HB2 0.00 0.18 0.05 -0.04 1.87 2.06 3h3gA1 LYS -105 HB3 0.01 -0.13 0.18 -0.04 1.79 1.81 3h3gA1 LYS -105 HG2 0.02 0.20 -0.16 -0.04 1.46 1.47 3h3gA1 LYS -105 HG3 0.01 -0.04 -0.09 -0.04 1.46 1.29 3h3gA1 LYS -105 HD2 0.01 -0.08 0.03 -0.04 1.69 1.61 3h3gA1 LYS -105 HD3 0.02 0.02 0.05 -0.04 1.68 1.73 3h3gA1 LYS -105 HE2 0.02 0.01 0.02 -0.04 2.99 3.00 3h3gA1 LYS -105 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 3h3gA1 VAL -104 H 0.00 0.09 -0.44 -0.55 8.24 7.35 3h3gA1 VAL -104 HA -0.04 0.04 0.56 -0.75 4.13 3.93 3h3gA1 VAL -104 HB -0.05 -0.04 0.00 -0.04 2.12 1.99 3h3gA1 VAL -104 HG13 -0.25 -0.02 -0.24 -0.04 0.97 0.42 3h3gA1 VAL -104 HG23 -0.18 0.07 -0.03 -0.04 0.95 0.76 3h3gA1 ASN -103 H -0.02 0.12 0.13 -0.55 8.53 8.21 3h3gA1 ASN -103 HA -0.01 0.13 0.64 -0.75 4.76 4.77 3h3gA1 ASN -103 HB2 -0.03 0.10 0.14 -0.04 2.88 3.04 3h3gA1 ASN -103 HB3 -0.04 -0.18 0.26 -0.04 2.79 2.80 3h3gA1 ASN -103 HD21 -0.05 0.03 -0.05 -0.04 7.03 6.92 3h3gA1 ASN -103 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.62 3h3gA1 TYR -102 H -0.01 0.27 0.15 -0.55 8.29 8.15 3h3gA1 TYR -102 HA -0.19 0.25 1.14 -0.75 4.56 5.01 3h3gA1 TYR -102 HB2 0.06 0.07 0.01 -0.04 3.06 3.16 3h3gA1 TYR -102 HB3 0.11 -0.03 -0.24 -0.04 2.98 2.77 3h3gA1 TYR -102 HD2 -0.11 0.19 -0.16 -0.04 7.15 7.03 3h3gA1 TYR -102 HE2 -0.35 -0.02 -0.11 -0.04 6.85 6.33 3h3gA1 GLY -101 H -0.59 0.55 0.38 -0.55 8.43 8.23 3h3gA1 GLY -101 HA2 -0.44 0.12 0.78 -0.51 4.01 3.96 3h3gA1 GLY -101 HA3 -0.51 0.07 0.33 -0.51 4.01 3.39 3h3gA1 VAL -100 H -0.17 0.20 0.14 -0.55 8.24 7.86 3h3gA1 VAL -100 HA 0.03 0.30 0.99 -0.75 4.13 4.70 3h3gA1 VAL -100 HB -0.25 -0.09 0.14 -0.04 2.12 1.88 3h3gA1 VAL -100 HG13 0.12 0.00 -0.15 -0.04 0.97 0.90 3h3gA1 VAL -100 HG23 -0.41 -0.01 -0.18 -0.04 0.95 0.31 3h3gA1 THR -99 H 0.08 0.80 0.27 -0.55 8.28 8.88 3h3gA1 THR -99 HA 0.01 0.14 0.93 -0.75 4.39 4.71 3h3gA1 THR -99 HB 0.13 -0.03 -0.26 -0.04 4.32 4.11 3h3gA1 THR -99 HG23 -0.08 0.11 -0.16 -0.04 1.22 1.05 3h3gA1 VAL -98 H -0.03 0.11 0.13 -0.55 8.24 7.90 3h3gA1 VAL -98 HA -0.01 0.04 0.55 -0.75 4.13 3.95 3h3gA1 VAL -98 HB -0.02 -0.04 0.09 -0.04 2.12 2.11 3h3gA1 VAL -98 HG13 -0.04 -0.00 0.05 -0.04 0.97 0.93 3h3gA1 VAL -98 HG23 -0.02 0.09 -0.00 -0.04 0.95 0.98 3h3gA1 LEU -97 H -0.02 0.10 0.18 -0.55 8.37 8.09 3h3gA1 LEU -97 HA -0.12 0.05 0.50 -0.75 4.35 4.03 3h3gA1 LEU -97 HB2 0.02 0.03 0.08 -0.04 1.64 1.72 3h3gA1 LEU -97 HB3 0.03 0.06 -0.01 -0.04 1.64 1.67 3h3gA1 LEU -97 HG -0.02 -0.06 -0.01 -0.04 1.64 1.51 3h3gA1 LEU -97 HD13 0.03 -0.00 -0.14 -0.04 0.93 0.77 3h3gA1 LEU -97 HD23 -0.06 -0.01 -0.22 -0.04 0.89 0.57 3h3gA1 PRO -96 HA -0.15 0.25 0.26 -0.51 4.44 4.29 3h3gA1 PRO -96 HB2 -0.84 -0.09 -0.32 -0.04 2.28 0.99 3h3gA1 PRO -96 HB3 -0.35 -0.07 -0.64 -0.04 2.02 0.91 3h3gA1 PRO -96 HG2 -1.25 -0.03 -0.14 -0.04 2.03 0.56 3h3gA1 PRO -96 HG3 -0.48 0.20 -0.14 -0.04 2.03 1.57 3h3gA1 PRO -96 HD2 -0.53 0.01 0.05 -0.04 3.68 3.18 3h3gA1 PRO -96 HD3 -0.35 0.12 0.12 -0.04 3.65 3.50 3h3gA1 THR -95 H -0.01 0.58 0.34 -0.55 8.28 8.64 3h3gA1 THR -95 HA 0.12 0.26 0.61 -0.75 4.39 4.63 3h3gA1 THR -95 HB 0.02 -0.03 -0.44 -0.04 4.32 3.83 3h3gA1 THR -95 HG23 -0.00 0.05 -0.17 -0.04 1.22 1.05 3h3gA1 PHE -94 H 0.16 0.96 0.16 -0.55 8.34 9.07 3h3gA1 PHE -94 HA -0.04 -0.03 0.88 -0.75 4.62 4.68 3h3gA1 PHE -94 HB2 -0.20 0.01 -0.05 -0.04 3.15 2.87 3h3gA1 PHE -94 HB3 -0.14 0.12 0.08 -0.04 3.06 3.08 3h3gA1 PHE -94 HD2 -0.35 -0.03 -0.01 -0.04 7.28 6.85 3h3gA1 PHE -94 HE2 -0.30 -0.02 -0.13 -0.04 7.38 6.89 3h3gA1 PHE -94 HZ -0.05 0.04 -0.16 -0.04 7.32 7.11 3h3gA1 LYS -93 H -0.57 0.10 0.08 -0.55 8.42 7.48 3h3gA1 LYS -93 HA -0.34 0.01 0.31 -0.75 4.32 3.55 3h3gA1 LYS -93 HB2 -0.52 0.18 -0.01 -0.04 1.87 1.48 3h3gA1 LYS -93 HB3 -0.31 0.04 0.22 -0.04 1.79 1.70 3h3gA1 LYS -93 HG2 -0.48 0.00 0.05 -0.04 1.46 0.99 3h3gA1 LYS -93 HG3 -1.67 -0.08 -0.05 -0.04 1.46 -0.38 3h3gA1 LYS -93 HD2 -0.44 -0.02 -0.04 -0.04 1.69 1.15 3h3gA1 LYS -93 HD3 -0.41 0.06 -0.03 -0.04 1.68 1.25 3h3gA1 LYS -93 HE2 -0.18 0.03 0.03 -0.04 2.99 2.83 3h3gA1 LYS -93 HE3 -0.17 -0.02 0.01 -0.04 2.99 2.78 3h3gA1 GLY -92 H -0.10 -0.02 -0.41 -0.55 8.43 7.35 3h3gA1 GLY -92 HA2 -0.05 -0.03 0.19 -0.51 4.01 3.61 3h3gA1 GLY -92 HA3 -0.07 0.12 0.36 -0.51 4.01 3.91 3h3gA1 GLN -91 H -0.06 0.35 -0.58 -0.55 8.47 7.63 3h3gA1 GLN -91 HA -0.02 0.15 0.64 -0.75 4.36 4.38 3h3gA1 GLN -91 HB2 -0.01 -0.02 -0.05 -0.04 2.15 2.03 3h3gA1 GLN -91 HB3 -0.01 0.19 0.06 -0.04 2.02 2.22 3h3gA1 GLN -91 HG2 -0.09 0.09 -0.06 -0.04 2.40 2.31 3h3gA1 GLN -91 HG3 -0.04 -0.03 0.04 -0.04 2.39 2.31 3h3gA1 GLN -91 HE21 -0.04 -0.07 -0.06 -0.04 6.97 6.76 3h3gA1 GLN -91 HE22 -0.07 0.28 0.03 -0.04 7.69 7.89 3h3gA1 PRO -90 HA 0.03 -0.04 0.36 -0.51 4.44 4.29 3h3gA1 PRO -90 HB2 0.01 0.24 -0.01 -0.04 2.28 2.48 3h3gA1 PRO -90 HB3 0.01 -0.04 0.12 -0.04 2.02 2.06 3h3gA1 PRO -90 HG2 0.00 0.11 0.11 -0.04 2.03 2.21 3h3gA1 PRO -90 HG3 -0.00 -0.01 0.11 -0.04 2.03 2.10 3h3gA1 PRO -90 HD2 -0.01 0.09 0.26 -0.04 3.68 3.98 3h3gA1 PRO -90 HD3 -0.00 0.12 0.22 -0.04 3.65 3.94 3h3gA1 SER -89 H 0.08 0.16 0.06 -0.55 8.46 8.22 3h3gA1 SER -89 HA 0.06 0.11 0.61 -0.75 4.49 4.51 3h3gA1 SER -89 HB2 0.10 -0.06 -0.01 -0.04 3.95 3.94 3h3gA1 SER -89 HB3 0.13 -0.16 -0.16 -0.04 3.93 3.69 3h3gA1 LYS -88 H -0.06 0.38 0.13 -0.55 8.42 8.31 3h3gA1 LYS -88 HA 0.02 0.36 0.65 -0.75 4.32 4.59 3h3gA1 LYS -88 HB2 -0.13 -0.15 -0.03 -0.04 1.87 1.52 3h3gA1 LYS -88 HB3 -0.03 -0.08 0.01 -0.04 1.79 1.65 3h3gA1 LYS -88 HG2 -0.00 0.40 -0.06 -0.04 1.46 1.75 3h3gA1 LYS -88 HG3 -0.03 0.15 -0.27 -0.04 1.46 1.27 3h3gA1 LYS -88 HD2 -0.01 -0.02 -0.03 -0.04 1.69 1.59 3h3gA1 LYS -88 HD3 -0.05 0.10 -0.14 -0.04 1.68 1.55 3h3gA1 LYS -88 HE2 -0.01 -0.14 -0.08 -0.04 2.99 2.72 3h3gA1 LYS -88 HE3 0.02 0.15 -0.07 -0.04 2.99 3.05 3h3gA1 PRO -87 HA 0.16 -0.04 0.46 -0.51 4.44 4.51 3h3gA1 PRO -87 HB2 0.09 -0.01 -0.13 -0.04 2.28 2.19 3h3gA1 PRO -87 HB3 0.01 -0.06 0.06 -0.04 2.02 1.99 3h3gA1 PRO -87 HG2 0.07 0.10 -0.12 -0.04 2.03 2.04 3h3gA1 PRO -87 HG3 0.04 0.08 -0.05 -0.04 2.03 2.06 3h3gA1 PRO -87 HD2 0.05 0.30 0.03 -0.04 3.68 4.03 3h3gA1 PRO -87 HD3 0.04 0.08 -0.34 -0.04 3.65 3.39 3h3gA1 PHE -86 H 0.47 0.07 0.17 -0.55 8.34 8.49 3h3gA1 PHE -86 HA 0.27 0.27 0.76 -0.75 4.62 5.17 3h3gA1 PHE -86 HB2 0.40 -0.05 0.17 -0.04 3.15 3.63 3h3gA1 PHE -86 HB3 0.43 -0.08 0.00 -0.04 3.06 3.37 3h3gA1 PHE -86 HD2 -0.23 0.13 -0.01 -0.04 7.28 7.14 3h3gA1 PHE -86 HE2 -0.70 0.03 -0.07 -0.04 7.38 6.60 3h3gA1 PHE -86 HZ -0.34 -0.13 0.05 -0.04 7.32 6.85 3h3gA1 VAL -85 H 0.44 0.80 0.32 -0.55 8.24 9.26 3h3gA1 VAL -85 HA 0.28 0.18 0.74 -0.75 4.13 4.58 3h3gA1 VAL -85 HB 0.22 -0.09 -0.06 -0.04 2.12 2.15 3h3gA1 VAL -85 HG13 0.16 0.01 -0.21 -0.04 0.97 0.89 3h3gA1 VAL -85 HG23 0.16 0.05 -0.12 -0.04 0.95 1.00 3h3gA1 GLY -84 H 0.27 0.52 0.37 -0.55 8.43 9.05 3h3gA1 GLY -84 HA2 0.39 0.10 0.89 -0.51 4.01 4.88 3h3gA1 GLY -84 HA3 0.17 -0.06 0.33 -0.51 4.01 3.94 3h3gA1 VAL -83 H 0.63 0.11 0.22 -0.55 8.24 8.66 3h3gA1 VAL -83 HA 0.05 0.34 1.04 -0.75 4.13 4.81 3h3gA1 VAL -83 HB -0.18 -0.04 0.18 -0.04 2.12 2.04 3h3gA1 VAL -83 HG13 -0.14 0.03 -0.12 -0.04 0.97 0.70 3h3gA1 VAL -83 HG23 -0.13 0.02 -0.06 -0.04 0.95 0.75 3h3gA1 LEU -82 H 0.04 0.53 0.20 -0.55 8.37 8.60 3h3gA1 LEU -82 HA 0.01 -0.04 0.35 -0.75 4.35 3.91 3h3gA1 LEU -82 HB2 -0.02 -0.01 0.05 -0.04 1.64 1.62 3h3gA1 LEU -82 HB3 0.05 -0.04 0.17 -0.04 1.64 1.77 3h3gA1 LEU -82 HG 0.20 0.06 -0.28 -0.04 1.64 1.58 3h3gA1 LEU -82 HD13 0.06 -0.01 -0.16 -0.04 0.93 0.78 3h3gA1 LEU -82 HD23 0.08 0.00 -0.10 -0.04 0.89 0.83 3h3gA1 SER -81 H 0.08 0.60 0.34 -0.55 8.46 8.93 3h3gA1 SER -81 HA -0.12 0.17 1.05 -0.75 4.49 4.83 3h3gA1 SER -81 HB2 -0.49 0.01 -0.07 -0.04 3.95 3.35 3h3gA1 SER -81 HB3 -0.41 0.01 -0.18 -0.04 3.93 3.31 3h3gA1 ALA -80 H -0.23 0.67 0.27 -0.55 8.40 8.56 3h3gA1 ALA -80 HA -0.48 0.34 1.11 -0.75 4.34 4.55 3h3gA1 ALA -80 HB3 -0.84 -0.02 -0.02 -0.04 1.41 0.49 3h3gA1 GLY -79 H 0.07 0.58 0.34 -0.55 8.43 8.87 3h3gA1 GLY -79 HA2 0.02 0.16 0.96 -0.51 4.01 4.63 3h3gA1 GLY -79 HA3 0.31 0.08 0.37 -0.51 4.01 4.26 3h3gA1 ILE -78 H 0.07 0.28 0.18 -0.55 8.25 8.23 3h3gA1 ILE -78 HA -0.00 0.27 1.02 -0.75 4.18 4.71 3h3gA1 ILE -78 HB 0.06 0.01 0.10 -0.04 1.89 2.02 3h3gA1 ILE -78 HG12 0.05 0.02 -0.12 -0.04 1.49 1.39 3h3gA1 ILE -78 HG13 0.11 -0.07 -0.21 -0.04 1.21 1.00 3h3gA1 ILE -78 HG23 0.02 0.04 -0.03 -0.04 0.93 0.92 3h3gA1 ILE -78 HD13 0.14 0.01 -0.09 -0.04 0.88 0.91 3h3gA1 ASN -77 H -0.03 0.54 0.20 -0.55 8.53 8.69 3h3gA1 ASN -77 HA 0.17 0.23 0.65 -0.75 4.76 5.05 3h3gA1 ASN -77 HB2 0.00 0.15 0.12 -0.04 2.88 3.12 3h3gA1 ASN -77 HB3 -0.02 -0.11 0.23 -0.04 2.79 2.85 3h3gA1 ASN -77 HD21 -0.08 -0.06 -0.05 -0.04 7.03 6.80 3h3gA1 ASN -77 HD22 -0.07 0.47 -0.11 -0.04 7.74 7.98 3h3gA1 ALA -76 H 0.07 0.69 0.09 -0.55 8.40 8.70 3h3gA1 ALA -76 HA 0.02 0.02 0.30 -0.75 4.34 3.93 3h3gA1 ALA -76 HB3 0.01 0.01 -0.23 -0.04 1.41 1.17 3h3gA1 ALA -75 H -0.02 0.04 -0.35 -0.55 8.40 7.52 3h3gA1 ALA -75 HA -0.03 0.16 0.51 -0.75 4.34 4.22 3h3gA1 ALA -75 HB3 -0.06 -0.00 0.01 -0.04 1.41 1.32 3h3gA1 SER -74 H -0.01 0.41 -0.46 -0.55 8.46 7.85 3h3gA1 SER -74 HA -0.03 0.13 0.41 -0.75 4.49 4.24 3h3gA1 SER -74 HB2 -0.04 0.03 0.13 -0.04 3.95 4.03 3h3gA1 SER -74 HB3 -0.01 0.20 0.14 -0.04 3.93 4.21 3h3gA1 PRO -73 HA -0.01 0.19 0.71 -0.51 4.44 4.82 3h3gA1 PRO -73 HB2 -0.01 -0.04 0.16 -0.04 2.28 2.35 3h3gA1 PRO -73 HB3 -0.01 0.10 0.11 -0.04 2.02 2.19 3h3gA1 PRO -73 HG2 -0.01 -0.04 -0.15 -0.04 2.03 1.78 3h3gA1 PRO -73 HG3 -0.02 0.06 -0.04 -0.04 2.03 1.99 3h3gA1 PRO -73 HD2 -0.03 0.01 0.13 -0.04 3.68 3.75 3h3gA1 PRO -73 HD3 -0.03 0.35 0.18 -0.04 3.65 4.11 3h3gA1 ASN -72 H -0.01 0.10 -0.42 -0.55 8.53 7.66 3h3gA1 ASN -72 HA 0.01 0.20 0.91 -0.75 4.76 5.12 3h3gA1 ASN -72 HB2 -0.02 0.04 0.11 -0.04 2.88 2.97 3h3gA1 ASN -72 HB3 0.00 -0.07 0.15 -0.04 2.79 2.83 3h3gA1 ASN -72 HD21 -0.02 0.35 0.05 -0.04 7.03 7.36 3h3gA1 ASN -72 HD22 -0.03 -0.07 0.09 -0.04 7.74 7.69 3h3gA1 LYS -71 H 0.01 0.31 -0.23 -0.55 8.42 7.96 3h3gA1 LYS -71 HA 0.02 0.08 0.19 -0.75 4.32 3.86 3h3gA1 LYS -71 HB2 0.02 0.01 0.08 -0.04 1.87 1.93 3h3gA1 LYS -71 HB3 0.03 0.02 0.00 -0.04 1.79 1.80 3h3gA1 LYS -71 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 3h3gA1 LYS -71 HG3 0.01 0.12 0.01 -0.04 1.46 1.55 3h3gA1 LYS -71 HD2 0.02 -0.06 0.01 -0.04 1.69 1.61 3h3gA1 LYS -71 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.60 3h3gA1 LYS -71 HE2 0.00 0.41 0.07 -0.04 2.99 3.42 3h3gA1 LYS -71 HE3 0.01 -0.10 0.04 -0.04 2.99 2.89 3h3gA1 GLU -70 H 0.02 0.14 -0.15 -0.55 8.60 8.07 3h3gA1 GLU -70 HA 0.03 0.10 0.47 -0.75 4.29 4.14 3h3gA1 GLU -70 HB2 0.02 0.05 0.07 -0.04 2.09 2.19 3h3gA1 GLU -70 HB3 0.03 0.01 0.03 -0.04 1.99 2.02 3h3gA1 GLU -70 HG2 0.03 0.05 -0.03 -0.04 2.34 2.35 3h3gA1 GLU -70 HG3 0.04 0.00 -0.18 -0.04 2.34 2.16 3h3gA1 LEU -69 H 0.04 0.10 -0.20 -0.55 8.37 7.77 3h3gA1 LEU -69 HA 0.13 0.07 0.47 -0.75 4.35 4.27 3h3gA1 LEU -69 HB2 0.04 0.07 0.04 -0.04 1.64 1.75 3h3gA1 LEU -69 HB3 0.12 0.03 -0.12 -0.04 1.64 1.64 3h3gA1 LEU -69 HG 0.06 -0.07 0.01 -0.04 1.64 1.60 3h3gA1 LEU -69 HD13 0.05 0.02 -0.06 -0.04 0.93 0.90 3h3gA1 LEU -69 HD23 0.13 0.02 -0.04 -0.04 0.89 0.96 3h3gA1 ALA -68 H 0.01 0.62 -0.21 -0.55 8.40 8.27 3h3gA1 ALA -68 HA -0.04 0.01 0.38 -0.75 4.34 3.94 3h3gA1 ALA -68 HB3 -0.00 0.03 0.00 -0.04 1.41 1.40 3h3gA1 LYS -67 H 0.03 0.60 -0.09 -0.55 8.42 8.40 3h3gA1 LYS -67 HA -0.06 -0.01 0.40 -0.75 4.32 3.89 3h3gA1 LYS -67 HB2 0.07 0.05 0.11 -0.04 1.87 2.06 3h3gA1 LYS -67 HB3 0.03 0.15 0.17 -0.04 1.79 2.10 3h3gA1 LYS -67 HG2 -0.04 -0.02 -0.32 -0.04 1.46 1.04 3h3gA1 LYS -67 HG3 0.10 -0.06 -0.04 -0.04 1.46 1.43 3h3gA1 LYS -67 HD2 0.04 0.00 -0.03 -0.04 1.69 1.66 3h3gA1 LYS -67 HD3 0.02 0.02 -0.04 -0.04 1.68 1.63 3h3gA1 LYS -67 HE2 -0.02 -0.06 -0.06 -0.04 2.99 2.80 3h3gA1 LYS -67 HE3 0.05 -0.08 -0.24 -0.04 2.99 2.68 3h3gA1 GLU -66 H 0.03 0.58 -0.20 -0.55 8.60 8.47 3h3gA1 GLU -66 HA 0.02 -0.01 0.38 -0.75 4.29 3.93 3h3gA1 GLU -66 HB2 0.17 0.08 0.15 -0.04 2.09 2.45 3h3gA1 GLU -66 HB3 0.23 -0.01 -0.02 -0.04 1.99 2.15 3h3gA1 GLU -66 HG2 0.08 -0.04 0.00 -0.04 2.34 2.34 3h3gA1 GLU -66 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 3h3gA1 PHE -65 H -0.02 0.62 -0.20 -0.55 8.34 8.19 3h3gA1 PHE -65 HA -0.39 0.03 0.40 -0.75 4.62 3.91 3h3gA1 PHE -65 HB2 -1.33 0.04 0.02 -0.04 3.15 1.84 3h3gA1 PHE -65 HB3 -0.40 0.12 0.10 -0.04 3.06 2.83 3h3gA1 PHE -65 HD2 -0.68 0.04 -0.15 -0.04 7.28 6.46 3h3gA1 PHE -65 HE2 -0.01 0.03 -0.31 -0.04 7.38 7.04 3h3gA1 PHE -65 HZ -0.02 0.03 -0.17 -0.04 7.32 7.12 3h3gA1 LEU -64 H -0.11 0.61 -0.14 -0.55 8.37 8.18 3h3gA1 LEU -64 HA -0.31 -0.05 0.46 -0.75 4.35 3.70 3h3gA1 LEU -64 HB2 -0.60 0.08 0.12 -0.04 1.64 1.20 3h3gA1 LEU -64 HB3 -0.56 -0.04 -0.00 -0.04 1.64 0.99 3h3gA1 LEU -64 HG 0.07 0.13 -0.01 -0.04 1.64 1.79 3h3gA1 LEU -64 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 3h3gA1 LEU -64 HD23 0.09 -0.03 -0.09 -0.04 0.89 0.82 3h3gA1 GLU -63 H -0.35 0.74 -0.01 -0.55 8.60 8.43 3h3gA1 GLU -63 HA -0.33 0.04 0.37 -0.75 4.29 3.62 3h3gA1 GLU -63 HB2 -0.28 0.10 0.10 -0.04 2.09 1.97 3h3gA1 GLU -63 HB3 -0.50 -0.04 -0.01 -0.04 1.99 1.40 3h3gA1 GLU -63 HG2 -1.45 -0.02 -0.00 -0.04 2.34 0.83 3h3gA1 GLU -63 HG3 -0.64 0.04 0.04 -0.04 2.34 1.75 3h3gA1 ASN -62 H -0.04 0.49 -0.17 -0.55 8.53 8.27 3h3gA1 ASN -62 HA -0.00 0.16 0.49 -0.75 4.76 4.65 3h3gA1 ASN -62 HB2 0.24 0.11 -0.00 -0.04 2.88 3.19 3h3gA1 ASN -62 HB3 0.01 -0.05 0.06 -0.04 2.79 2.76 3h3gA1 ASN -62 HD21 0.02 -0.08 0.00 -0.04 7.03 6.93 3h3gA1 ASN -62 HD22 0.10 0.34 0.19 -0.04 7.74 8.34 3h3gA1 TYR -61 H -0.05 0.25 -0.22 -0.55 8.29 7.72 3h3gA1 TYR -61 HA -0.08 0.17 0.97 -0.75 4.56 4.86 3h3gA1 TYR -61 HB2 -0.53 0.15 0.17 -0.04 3.06 2.80 3h3gA1 TYR -61 HB3 -0.25 -0.05 -0.04 -0.04 2.98 2.60 3h3gA1 TYR -61 HD2 0.13 -0.02 -0.18 -0.04 7.15 7.05 3h3gA1 TYR -61 HE2 0.16 0.00 -0.19 -0.04 6.85 6.79 3h3gA1 LEU -60 H -0.46 0.55 0.17 -0.55 8.37 8.08 3h3gA1 LEU -60 HA -0.16 0.01 0.41 -0.75 4.35 3.85 3h3gA1 LEU -60 HB2 -0.42 -0.01 0.02 -0.04 1.64 1.18 3h3gA1 LEU -60 HB3 -0.22 0.09 0.19 -0.04 1.64 1.66 3h3gA1 LEU -60 HG 0.02 0.02 -0.33 -0.04 1.64 1.31 3h3gA1 LEU -60 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.75 3h3gA1 LEU -60 HD23 0.32 -0.01 -0.11 -0.04 0.89 1.04 3h3gA1 LEU -59 H -0.08 0.72 0.03 -0.55 8.37 8.49 3h3gA1 LEU -59 HA 0.01 0.01 0.41 -0.75 4.35 4.03 3h3gA1 LEU -59 HB2 0.23 0.17 0.18 -0.04 1.64 2.19 3h3gA1 LEU -59 HB3 0.16 -0.06 0.18 -0.04 1.64 1.89 3h3gA1 LEU -59 HG 0.03 -0.09 -0.06 -0.04 1.64 1.48 3h3gA1 LEU -59 HD13 0.19 -0.01 -0.12 -0.04 0.93 0.95 3h3gA1 LEU -59 HD23 0.02 0.02 0.02 -0.04 0.89 0.91 3h3gA1 THR -58 H -0.06 0.60 -0.44 -0.55 8.28 7.84 3h3gA1 THR -58 HA -0.03 0.20 0.71 -0.75 4.39 4.51 3h3gA1 THR -58 HB -0.08 -0.12 0.10 -0.04 4.32 4.18 3h3gA1 THR -58 HG23 -0.07 0.06 -0.39 -0.04 1.22 0.78 3h3gA1 ASP -57 H -0.08 0.21 0.12 -0.55 8.40 8.10 3h3gA1 ASP -57 HA -0.29 0.04 0.47 -0.75 4.63 4.10 3h3gA1 ASP -57 HB2 -0.09 -0.01 0.13 -0.04 2.71 2.70 3h3gA1 ASP -57 HB3 -0.15 0.07 -0.03 -0.04 2.70 2.55 3h3gA1 GLU -56 H -0.12 0.11 -0.08 -0.55 8.60 7.96 3h3gA1 GLU -56 HA -0.13 0.09 0.44 -0.75 4.29 3.94 3h3gA1 GLU -56 HB2 -0.09 0.03 0.08 -0.04 2.09 2.07 3h3gA1 GLU -56 HB3 -0.06 0.06 -0.00 -0.04 1.99 1.95 3h3gA1 GLU -56 HG2 -0.05 0.04 0.02 -0.04 2.34 2.30 3h3gA1 GLU -56 HG3 -0.07 -0.09 0.04 -0.04 2.34 2.18 3h3gA1 GLY -55 H -0.11 0.07 -0.20 -0.55 8.43 7.65 3h3gA1 GLY -55 HA2 -0.03 -0.01 0.41 -0.51 4.01 3.87 3h3gA1 GLY -55 HA3 -0.07 0.39 0.50 -0.51 4.01 4.32 3h3gA1 LEU -54 H -0.12 0.55 0.06 -0.55 8.37 8.31 3h3gA1 LEU -54 HA 0.01 -0.01 0.49 -0.75 4.35 4.09 3h3gA1 LEU -54 HB2 -0.17 0.07 0.13 -0.04 1.64 1.63 3h3gA1 LEU -54 HB3 0.20 -0.09 0.03 -0.04 1.64 1.74 3h3gA1 LEU -54 HG -0.01 0.26 0.18 -0.04 1.64 2.04 3h3gA1 LEU -54 HD13 0.11 -0.03 0.00 -0.04 0.93 0.97 3h3gA1 LEU -54 HD23 0.07 -0.03 -0.05 -0.04 0.89 0.84 3h3gA1 GLU -53 H -0.37 0.52 -0.23 -0.55 8.60 7.98 3h3gA1 GLU -53 HA 0.03 -0.02 0.52 -0.75 4.29 4.06 3h3gA1 GLU -53 HB2 -0.46 0.05 0.13 -0.04 2.09 1.78 3h3gA1 GLU -53 HB3 -0.17 0.07 0.15 -0.04 1.99 2.00 3h3gA1 GLU -53 HG2 0.01 0.00 -0.19 -0.04 2.34 2.12 3h3gA1 GLU -53 HG3 0.08 -0.04 0.02 -0.04 2.34 2.36 3h3gA1 ALA -52 H -0.06 0.61 -0.11 -0.55 8.40 8.29 3h3gA1 ALA -52 HA 0.01 0.01 0.44 -0.75 4.34 4.04 3h3gA1 ALA -52 HB3 0.01 0.05 0.11 -0.04 1.41 1.54 3h3gA1 VAL -51 H 0.01 0.46 -0.21 -0.55 8.24 7.94 3h3gA1 VAL -51 HA -0.00 -0.09 0.44 -0.75 4.13 3.72 3h3gA1 VAL -51 HB 0.03 0.09 0.11 -0.04 2.12 2.30 3h3gA1 VAL -51 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.87 3h3gA1 VAL -51 HG23 -0.00 0.05 -0.11 -0.04 0.95 0.85 3h3gA1 ASN -50 H 0.08 0.71 0.00 -0.55 8.53 8.78 3h3gA1 ASN -50 HA 0.08 0.05 0.27 -0.75 4.76 4.40 3h3gA1 ASN -50 HB2 0.24 0.09 0.15 -0.04 2.88 3.31 3h3gA1 ASN -50 HB3 0.22 0.08 0.08 -0.04 2.79 3.13 3h3gA1 ASN -50 HD21 0.13 -0.03 -0.03 -0.04 7.03 7.07 3h3gA1 ASN -50 HD22 0.18 0.09 -0.15 -0.04 7.74 7.82 3h3gA1 LYS -49 H 0.07 0.66 -0.25 -0.55 8.42 8.34 3h3gA1 LYS -49 HA 0.08 -0.01 0.38 -0.75 4.32 4.02 3h3gA1 LYS -49 HB2 0.03 0.14 0.09 -0.04 1.87 2.09 3h3gA1 LYS -49 HB3 0.04 -0.05 -0.06 -0.04 1.79 1.68 3h3gA1 LYS -49 HG2 0.06 -0.04 0.01 -0.04 1.46 1.45 3h3gA1 LYS -49 HG3 0.07 0.04 0.01 -0.04 1.46 1.54 3h3gA1 LYS -49 HD2 0.02 0.00 -0.08 -0.04 1.69 1.60 3h3gA1 LYS -49 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 3h3gA1 LYS -49 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.95 3h3gA1 LYS -49 HE3 0.04 -0.03 -0.08 -0.04 2.99 2.88 3h3gA1 ASP -48 H 0.02 0.29 -0.36 -0.55 8.40 7.80 3h3gA1 ASP -48 HA -0.01 0.06 0.59 -0.75 4.63 4.51 3h3gA1 ASP -48 HB2 -0.04 0.02 0.14 -0.04 2.71 2.79 3h3gA1 ASP -48 HB3 -0.04 0.11 0.30 -0.04 2.70 3.03 3h3gA1 LYS -47 H 0.00 0.41 0.13 -0.55 8.42 8.40 3h3gA1 LYS -47 HA 0.04 0.19 0.71 -0.75 4.32 4.51 3h3gA1 LYS -47 HB2 0.02 -0.28 0.02 -0.04 1.87 1.59 3h3gA1 LYS -47 HB3 0.09 0.12 0.12 -0.04 1.79 2.08 3h3gA1 LYS -47 HG2 -0.07 -0.18 -0.50 -0.04 1.46 0.66 3h3gA1 LYS -47 HG3 -0.03 0.05 -0.51 -0.04 1.46 0.93 3h3gA1 LYS -47 HD2 0.08 0.20 0.12 -0.04 1.69 2.04 3h3gA1 LYS -47 HD3 0.02 0.20 0.09 -0.04 1.68 1.95 3h3gA1 LYS -47 HE2 -0.10 -0.09 -0.10 -0.04 2.99 2.66 3h3gA1 LYS -47 HE3 0.01 0.03 -0.07 -0.04 2.99 2.92 3h3gA1 PRO -46 HA 0.06 0.05 0.48 -0.51 4.44 4.52 3h3gA1 PRO -46 HB2 -0.40 -0.04 -0.14 -0.04 2.28 1.65 3h3gA1 PRO -46 HB3 0.08 -0.02 0.05 -0.04 2.02 2.08 3h3gA1 PRO -46 HG2 0.34 -0.02 0.06 -0.04 2.03 2.37 3h3gA1 PRO -46 HG3 0.22 0.14 0.04 -0.04 2.03 2.38 3h3gA1 PRO -46 HD2 0.02 0.04 0.20 -0.04 3.68 3.90 3h3gA1 PRO -46 HD3 0.09 0.25 0.08 -0.04 3.65 4.03 3h3gA1 LEU -45 H 0.05 0.15 0.17 -0.55 8.37 8.20 3h3gA1 LEU -45 HA 0.05 0.08 0.48 -0.75 4.35 4.21 3h3gA1 LEU -45 HB2 0.08 0.06 0.01 -0.04 1.64 1.74 3h3gA1 LEU -45 HB3 0.06 -0.07 -0.12 -0.04 1.64 1.47 3h3gA1 LEU -45 HG 0.07 0.10 -0.07 -0.04 1.64 1.70 3h3gA1 LEU -45 HD13 0.12 0.01 -0.01 -0.04 0.93 1.00 3h3gA1 LEU -45 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.78 3h3gA1 GLY -44 H -0.07 0.06 -0.17 -0.55 8.43 7.70 3h3gA1 GLY -44 HA2 -0.09 0.02 0.30 -0.51 4.01 3.73 3h3gA1 GLY -44 HA3 -0.02 0.26 0.83 -0.51 4.01 4.58 3h3gA1 ALA -43 H 0.05 0.45 0.20 -0.55 8.40 8.55 3h3gA1 ALA -43 HA 0.03 0.08 0.69 -0.75 4.34 4.38 3h3gA1 ALA -43 HB3 0.05 0.03 0.09 -0.04 1.41 1.54 3h3gA1 VAL -42 H 0.02 0.12 0.14 -0.55 8.24 7.97 3h3gA1 VAL -42 HA 0.05 0.05 0.41 -0.75 4.13 3.90 3h3gA1 VAL -42 HB 0.11 0.02 0.15 -0.04 2.12 2.35 3h3gA1 VAL -42 HG13 0.12 0.03 -0.06 -0.04 0.97 1.02 3h3gA1 VAL -42 HG23 0.09 0.03 -0.04 -0.04 0.95 0.98 3h3gA1 ALA -41 H -0.00 0.70 0.12 -0.55 8.40 8.67 3h3gA1 ALA -41 HA 0.04 0.04 0.49 -0.75 4.34 4.16 3h3gA1 ALA -41 HB3 -0.22 0.01 -0.16 -0.04 1.41 1.00 3h3gA1 LEU -40 H -0.00 0.08 -0.13 -0.55 8.37 7.77 3h3gA1 LEU -40 HA -0.16 0.28 0.56 -0.75 4.35 4.27 3h3gA1 LEU -40 HB2 -0.01 0.09 0.03 -0.04 1.64 1.71 3h3gA1 LEU -40 HB3 0.08 -0.13 0.06 -0.04 1.64 1.61 3h3gA1 LEU -40 HG -0.02 -0.25 -0.11 -0.04 1.64 1.22 3h3gA1 LEU -40 HD13 -0.12 0.10 0.00 -0.04 0.93 0.87 3h3gA1 LEU -40 HD23 -0.00 -0.00 -0.31 -0.04 0.89 0.54 3h3gA1 LYS -39 H -0.29 0.72 0.38 -0.55 8.42 8.68 3h3gA1 LYS -39 HA -0.23 0.07 0.29 -0.75 4.32 3.69 3h3gA1 LYS -39 HB2 -0.19 -0.00 0.13 -0.04 1.87 1.76 3h3gA1 LYS -39 HB3 -0.18 -0.03 0.00 -0.04 1.79 1.55 3h3gA1 LYS -39 HG2 -1.38 -0.07 -0.04 -0.04 1.46 -0.06 3h3gA1 LYS -39 HG3 -0.70 0.14 -0.02 -0.04 1.46 0.84 3h3gA1 LYS -39 HD2 -0.19 0.06 0.01 -0.04 1.69 1.53 3h3gA1 LYS -39 HD3 -0.16 -0.08 -0.03 -0.04 1.68 1.38 3h3gA1 LYS -39 HE2 -0.15 -0.14 -0.12 -0.04 2.99 2.53 3h3gA1 LYS -39 HE3 -0.24 0.09 -0.56 -0.04 2.99 2.24 3h3gA1 SER -38 H -0.06 0.17 -0.04 -0.55 8.46 7.99 3h3gA1 SER -38 HA 0.02 0.11 0.37 -0.75 4.49 4.24 3h3gA1 SER -38 HB2 0.02 0.03 0.04 -0.04 3.95 4.01 3h3gA1 SER -38 HB3 -0.01 0.07 0.11 -0.04 3.93 4.05 3h3gA1 TYR -37 H 0.14 0.10 -0.28 -0.55 8.29 7.70 3h3gA1 TYR -37 HA 0.02 0.12 0.70 -0.75 4.56 4.64 3h3gA1 TYR -37 HB2 -0.00 -0.06 0.04 -0.04 3.06 3.00 3h3gA1 TYR -37 HB3 0.01 0.06 0.03 -0.04 2.98 3.04 3h3gA1 TYR -37 HD2 0.02 -0.00 0.02 -0.04 7.15 7.15 3h3gA1 TYR -37 HE2 0.03 0.04 -0.11 -0.04 6.85 6.77 3h3gA1 GLU -36 H 0.08 0.60 -0.05 -0.55 8.60 8.69 3h3gA1 GLU -36 HA -0.08 -0.07 0.50 -0.75 4.29 3.88 3h3gA1 GLU -36 HB2 0.18 0.16 0.05 -0.04 2.09 2.43 3h3gA1 GLU -36 HB3 0.25 0.08 0.05 -0.04 1.99 2.33 3h3gA1 GLU -36 HG2 0.17 0.05 -0.07 -0.04 2.34 2.45 3h3gA1 GLU -36 HG3 0.12 0.00 -0.24 -0.04 2.34 2.18 3h3gA1 GLU -35 H 0.06 0.47 -0.35 -0.55 8.60 8.23 3h3gA1 GLU -35 HA 0.05 0.04 0.45 -0.75 4.29 4.08 3h3gA1 GLU -35 HB2 0.05 0.16 0.11 -0.04 2.09 2.37 3h3gA1 GLU -35 HB3 0.04 -0.03 0.02 -0.04 1.99 1.99 3h3gA1 GLU -35 HG2 0.07 -0.03 0.02 -0.04 2.34 2.36 3h3gA1 GLU -35 HG3 0.10 0.06 0.03 -0.04 2.34 2.48 3h3gA1 GLU -34 H 0.01 0.24 -0.26 -0.55 8.60 8.05 3h3gA1 GLU -34 HA 0.01 0.12 0.69 -0.75 4.29 4.35 3h3gA1 GLU -34 HB2 0.02 0.09 0.15 -0.04 2.09 2.30 3h3gA1 GLU -34 HB3 0.05 -0.02 0.05 -0.04 1.99 2.02 3h3gA1 GLU -34 HG2 0.08 0.08 0.09 -0.04 2.34 2.56 3h3gA1 GLU -34 HG3 0.12 -0.04 0.05 -0.04 2.34 2.43 3h3gA1 LEU -33 H -0.18 0.41 0.02 -0.55 8.37 8.06 3h3gA1 LEU -33 HA -0.08 0.06 0.54 -0.75 4.35 4.11 3h3gA1 LEU -33 HB2 -0.16 0.00 0.18 -0.04 1.64 1.62 3h3gA1 LEU -33 HB3 -0.08 -0.03 0.09 -0.04 1.64 1.58 3h3gA1 LEU -33 HG -0.93 0.16 0.05 -0.04 1.64 0.87 3h3gA1 LEU -33 HD13 -0.35 -0.02 0.03 -0.04 0.93 0.55 3h3gA1 LEU -33 HD23 -0.21 -0.01 -0.02 -0.04 0.89 0.61 3h3gA1 ALA -32 H -0.02 0.66 -0.15 -0.55 8.40 8.34 3h3gA1 ALA -32 HA 0.01 -0.04 0.25 -0.75 4.34 3.80 3h3gA1 ALA -32 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 3h3gA1 LYS -31 H -0.01 0.23 -0.64 -0.55 8.42 7.45 3h3gA1 LYS -31 HA -0.01 0.04 0.34 -0.75 4.32 3.93 3h3gA1 LYS -31 HB2 -0.01 0.20 0.07 -0.04 1.87 2.09 3h3gA1 LYS -31 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.73 3h3gA1 LYS -31 HG2 -0.00 -0.05 0.04 -0.04 1.46 1.40 3h3gA1 LYS -31 HG3 0.00 0.02 0.01 -0.04 1.46 1.45 3h3gA1 LYS -31 HD2 0.01 0.10 0.15 -0.04 1.69 1.91 3h3gA1 LYS -31 HD3 0.01 -0.06 0.05 -0.04 1.68 1.63 3h3gA1 LYS -31 HE2 0.01 -0.05 0.02 -0.04 2.99 2.92 3h3gA1 LYS -31 HE3 0.01 0.11 0.04 -0.04 2.99 3.12 3h3gA1 ASP -30 H -0.01 0.52 -0.25 -0.55 8.40 8.11 3h3gA1 ASP -30 HA -0.04 0.13 0.55 -0.75 4.63 4.51 3h3gA1 ASP -30 HB2 0.00 0.07 0.16 -0.04 2.71 2.89 3h3gA1 ASP -30 HB3 0.03 0.07 0.23 -0.04 2.70 2.99 3h3gA1 PRO -29 HA -0.06 0.10 0.53 -0.51 4.44 4.51 3h3gA1 PRO -29 HB2 -0.12 0.05 0.06 -0.04 2.28 2.23 3h3gA1 PRO -29 HB3 -0.07 0.07 0.18 -0.04 2.02 2.15 3h3gA1 PRO -29 HG2 -0.16 -0.02 0.15 -0.04 2.03 1.96 3h3gA1 PRO -29 HG3 -0.10 0.08 0.14 -0.04 2.03 2.11 3h3gA1 PRO -29 HD2 -0.09 0.04 0.32 -0.04 3.68 3.92 3h3gA1 PRO -29 HD3 -0.06 0.30 0.30 -0.04 3.65 4.15 3h3gA1 ARG -28 H -0.22 0.12 -0.27 -0.55 8.46 7.54 3h3gA1 ARG -28 HA -0.28 0.16 0.52 -0.75 4.34 3.98 3h3gA1 ARG -28 HB2 -0.69 -0.01 0.03 -0.04 1.90 1.19 3h3gA1 ARG -28 HB3 -1.91 0.00 -0.01 -0.04 1.80 -0.16 3h3gA1 ARG -28 HG2 -0.74 0.01 0.01 -0.04 1.67 0.92 3h3gA1 ARG -28 HG3 -0.49 -0.02 0.03 -0.04 1.67 1.16 3h3gA1 ARG -28 HD2 -1.33 -0.01 -0.03 -0.04 3.22 1.81 3h3gA1 ARG -28 HD3 -0.61 0.08 -0.01 -0.04 3.22 2.64 3h3gA1 ILE -27 H 0.01 0.23 -0.20 -0.55 8.25 7.74 3h3gA1 ILE -27 HA 0.27 -0.01 0.53 -0.75 4.18 4.22 3h3gA1 ILE -27 HB 0.05 0.32 0.08 -0.04 1.89 2.30 3h3gA1 ILE -27 HG12 0.21 -0.11 0.02 -0.04 1.49 1.58 3h3gA1 ILE -27 HG13 0.09 0.09 -0.00 -0.04 1.21 1.35 3h3gA1 ILE -27 HG23 0.06 -0.04 -0.22 -0.04 0.93 0.69 3h3gA1 ILE -27 HD13 0.27 -0.02 -0.17 -0.04 0.88 0.92 3h3gA1 ALA -26 H 0.00 0.42 -0.18 -0.55 8.40 8.09 3h3gA1 ALA -26 HA 0.01 0.04 0.43 -0.75 4.34 4.06 3h3gA1 ALA -26 HB3 -0.02 0.07 0.10 -0.04 1.41 1.53 3h3gA1 ALA -25 H -0.00 0.50 -0.16 -0.55 8.40 8.19 3h3gA1 ALA -25 HA 0.01 0.00 0.35 -0.75 4.34 3.95 3h3gA1 ALA -25 HB3 0.00 0.04 -0.06 -0.04 1.41 1.36 3h3gA1 THR -24 H 0.12 0.40 -0.32 -0.55 8.28 7.93 3h3gA1 THR -24 HA 0.10 0.08 0.38 -0.75 4.39 4.19 3h3gA1 THR -24 HB 0.15 0.12 0.16 -0.04 4.32 4.70 3h3gA1 THR -24 HG23 0.06 -0.00 0.01 -0.04 1.22 1.24 3h3gA1 MET -23 H 0.05 0.62 -0.18 -0.55 8.47 8.41 3h3gA1 MET -23 HA 0.02 -0.03 0.44 -0.75 4.52 4.19 3h3gA1 MET -23 HB2 0.01 0.18 0.17 -0.04 2.15 2.46 3h3gA1 MET -23 HB3 -0.02 -0.04 -0.01 -0.04 2.03 1.92 3h3gA1 MET -23 HG2 -0.01 -0.07 0.00 -0.04 2.63 2.51 3h3gA1 MET -23 HG3 0.03 -0.04 0.02 -0.04 2.56 2.54 3h3gA1 MET -23 HE3 -0.03 -0.01 -0.03 -0.04 2.10 1.98 3h3gA1 GLU -22 H 0.01 0.53 -0.16 -0.55 8.60 8.44 3h3gA1 GLU -22 HA -0.01 0.02 0.43 -0.75 4.29 3.98 3h3gA1 GLU -22 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 3h3gA1 GLU -22 HB3 0.00 0.08 0.16 -0.04 1.99 2.20 3h3gA1 GLU -22 HG2 -0.00 0.02 -0.26 -0.04 2.34 2.05 3h3gA1 GLU -22 HG3 -0.01 -0.02 0.00 -0.04 2.34 2.28 3h3gA1 ASN -21 H 0.02 0.58 -0.14 -0.55 8.53 8.44 3h3gA1 ASN -21 HA 0.02 0.04 0.51 -0.75 4.76 4.58 3h3gA1 ASN -21 HB2 0.04 0.10 0.15 -0.04 2.88 3.12 3h3gA1 ASN -21 HB3 0.03 0.02 0.03 -0.04 2.79 2.83 3h3gA1 ASN -21 HD21 0.01 0.09 0.17 -0.04 7.03 7.26 3h3gA1 ASN -21 HD22 0.04 0.04 -0.03 -0.04 7.74 7.74 3h3gA1 ALA -20 H 0.03 0.51 -0.20 -0.55 8.40 8.20 3h3gA1 ALA -20 HA 0.07 -0.03 0.31 -0.75 4.34 3.94 3h3gA1 ALA -20 HB3 0.03 -0.00 -0.01 -0.04 1.41 1.39 3h3gA1 GLN -19 H -0.00 0.59 -0.22 -0.55 8.47 8.29 3h3gA1 GLN -19 HA -0.03 -0.05 0.30 -0.75 4.36 3.83 3h3gA1 GLN -19 HB2 -0.02 0.14 0.15 -0.04 2.15 2.38 3h3gA1 GLN -19 HB3 -0.03 -0.07 0.02 -0.04 2.02 1.91 3h3gA1 GLN -19 HG2 -0.07 -0.10 0.01 -0.04 2.40 2.20 3h3gA1 GLN -19 HG3 -0.05 0.19 0.08 -0.04 2.39 2.57 3h3gA1 GLN -19 HE21 -0.03 -0.05 -0.10 -0.04 6.97 6.75 3h3gA1 GLN -19 HE22 -0.04 -0.03 -0.14 -0.04 7.69 7.44 3h3gA1 LYS -18 H 0.01 0.29 -0.41 -0.55 8.42 7.76 3h3gA1 LYS -18 HA 0.01 0.02 0.68 -0.75 4.32 4.27 3h3gA1 LYS -18 HB2 0.01 0.06 0.20 -0.04 1.87 2.10 3h3gA1 LYS -18 HB3 0.02 0.08 0.11 -0.04 1.79 1.95 3h3gA1 LYS -18 HG2 0.00 -0.05 0.08 -0.04 1.46 1.45 3h3gA1 LYS -18 HG3 -0.00 -0.05 -0.02 -0.04 1.46 1.36 3h3gA1 LYS -18 HD2 -0.00 0.12 -0.01 -0.04 1.69 1.75 3h3gA1 LYS -18 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 3h3gA1 LYS -18 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 3h3gA1 LYS -18 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.95 3h3gA1 GLY -17 H 0.04 0.29 -0.40 -0.55 8.43 7.82 3h3gA1 GLY -17 HA2 0.06 0.00 0.58 -0.51 4.01 4.14 3h3gA1 GLY -17 HA3 0.10 0.12 0.36 -0.51 4.01 4.09 3h3gA1 GLU -16 H 0.22 0.44 0.24 -0.55 8.60 8.96 3h3gA1 GLU -16 HA 0.13 0.15 0.78 -0.75 4.29 4.60 3h3gA1 GLU -16 HB2 0.19 -0.03 -0.04 -0.04 2.09 2.16 3h3gA1 GLU -16 HB3 0.37 0.05 -0.13 -0.04 1.99 2.23 3h3gA1 GLU -16 HG2 0.12 -0.02 0.06 -0.04 2.34 2.46 3h3gA1 GLU -16 HG3 0.10 0.15 -0.19 -0.04 2.34 2.36 3h3gA1 ILE -15 H 0.15 0.14 0.12 -0.55 8.25 8.11 3h3gA1 ILE -15 HA 0.24 0.09 0.64 -0.75 4.18 4.40 3h3gA1 ILE -15 HB 0.12 -0.02 0.10 -0.04 1.89 2.05 3h3gA1 ILE -15 HG12 0.13 -0.02 -0.04 -0.04 1.49 1.52 3h3gA1 ILE -15 HG13 0.08 0.02 -0.01 -0.04 1.21 1.26 3h3gA1 ILE -15 HG23 0.10 0.06 -0.01 -0.04 0.93 1.03 3h3gA1 ILE -15 HD13 0.11 -0.00 -0.05 -0.04 0.88 0.90 3h3gA1 MET -14 H 0.29 0.41 0.30 -0.55 8.47 8.92 3h3gA1 MET -14 HA -0.48 0.06 0.50 -0.75 4.52 3.84 3h3gA1 MET -14 HB2 -0.20 -0.12 0.12 -0.04 2.15 1.91 3h3gA1 MET -14 HB3 -0.39 0.15 0.09 -0.04 2.03 1.84 3h3gA1 MET -14 HG2 -1.49 0.01 0.04 -0.04 2.63 1.15 3h3gA1 MET -14 HG3 -0.04 0.03 -0.07 -0.04 2.56 2.44 3h3gA1 MET -14 HE3 0.09 -0.03 -0.21 -0.04 2.10 1.92 3h3gA1 PRO -13 HA -0.05 0.13 0.62 -0.51 4.44 4.63 3h3gA1 PRO -13 HB2 -0.43 -0.05 0.03 -0.04 2.28 1.79 3h3gA1 PRO -13 HB3 -1.05 0.01 0.16 -0.04 2.02 1.10 3h3gA1 PRO -13 HG2 -0.39 -0.03 0.10 -0.04 2.03 1.66 3h3gA1 PRO -13 HG3 -0.70 0.13 0.09 -0.04 2.03 1.52 3h3gA1 PRO -13 HD2 -0.61 0.02 0.23 -0.04 3.68 3.28 3h3gA1 PRO -13 HD3 -0.29 0.21 0.24 -0.04 3.65 3.77 3h3gA1 ASN -12 H 0.07 0.16 0.16 -0.55 8.53 8.38 3h3gA1 ASN -12 HA -0.05 0.21 0.88 -0.75 4.76 5.04 3h3gA1 ASN -12 HB2 0.11 -0.06 0.18 -0.04 2.88 3.07 3h3gA1 ASN -12 HB3 0.26 0.15 0.01 -0.04 2.79 3.16 3h3gA1 ASN -12 HD21 0.29 0.32 -0.09 -0.04 7.03 7.51 3h3gA1 ASN -12 HD22 0.21 0.03 -0.11 -0.04 7.74 7.83 3h3gA1 ILE -11 H -0.11 -0.00 -0.04 -0.55 8.25 7.54 3h3gA1 ILE -11 HA 0.11 0.15 0.31 -0.75 4.18 4.00 3h3gA1 ILE -11 HB -0.08 0.05 0.11 -0.04 1.89 1.93 3h3gA1 ILE -11 HG12 -0.38 -0.03 0.04 -0.04 1.49 1.08 3h3gA1 ILE -11 HG13 -0.33 -0.16 -0.12 -0.04 1.21 0.56 3h3gA1 ILE -11 HG23 0.06 0.01 0.10 -0.04 0.93 1.06 3h3gA1 ILE -11 HD13 -0.80 0.03 -0.04 -0.04 0.88 0.03 3h3gA1 PRO -10 HA -0.09 -0.00 0.37 -0.51 4.44 4.20 3h3gA1 PRO -10 HB2 -0.01 0.05 0.05 -0.04 2.28 2.33 3h3gA1 PRO -10 HB3 -0.02 0.08 0.10 -0.04 2.02 2.14 3h3gA1 PRO -10 HG2 0.11 0.10 0.07 -0.04 2.03 2.26 3h3gA1 PRO -10 HG3 -0.05 0.17 -0.09 -0.04 2.03 2.02 3h3gA1 PRO -10 HD2 0.08 0.10 0.19 -0.04 3.68 4.01 3h3gA1 PRO -10 HD3 0.22 0.14 0.16 -0.04 3.65 4.13 3h3gA1 GLN -9 H -0.11 0.09 -0.40 -0.55 8.47 7.51 3h3gA1 GLN -9 HA 0.02 0.10 0.32 -0.75 4.36 4.04 3h3gA1 GLN -9 HB2 -0.43 -0.06 -0.02 -0.04 2.15 1.60 3h3gA1 GLN -9 HB3 0.03 0.10 0.06 -0.04 2.02 2.17 3h3gA1 GLN -9 HG2 -0.08 0.11 0.02 -0.04 2.40 2.41 3h3gA1 GLN -9 HG3 -0.00 0.06 0.01 -0.04 2.39 2.41 3h3gA1 GLN -9 HE21 -0.01 0.00 0.02 -0.04 6.97 6.94 3h3gA1 GLN -9 HE22 0.00 0.11 -0.01 -0.04 7.69 7.75 3h3gA1 MET -8 H -0.05 0.61 -0.47 -0.55 8.47 8.00 3h3gA1 MET -8 HA 0.09 0.01 0.28 -0.75 4.52 4.15 3h3gA1 MET -8 HB2 -0.02 0.22 -0.01 -0.04 2.15 2.30 3h3gA1 MET -8 HB3 0.08 -0.11 -0.09 -0.04 2.03 1.87 3h3gA1 MET -8 HG2 -0.17 -0.05 -0.11 -0.04 2.63 2.26 3h3gA1 MET -8 HG3 -0.16 0.23 -0.14 -0.04 2.56 2.45 3h3gA1 MET -8 HE3 -0.67 -0.01 0.02 -0.04 2.10 1.40 3h3gA1 SER -7 H 0.06 0.35 -0.14 -0.55 8.46 8.18 3h3gA1 SER -7 HA 0.28 0.02 0.52 -0.75 4.49 4.55 3h3gA1 SER -7 HB2 0.06 -0.02 0.05 -0.04 3.95 4.00 3h3gA1 SER -7 HB3 0.02 0.03 0.09 -0.04 3.93 4.02 3h3gA1 ALA -6 H 0.10 0.21 -0.11 -0.55 8.40 8.05 3h3gA1 ALA -6 HA 0.12 0.02 0.54 -0.75 4.34 4.26 3h3gA1 ALA -6 HB3 0.10 0.08 0.08 -0.04 1.41 1.63 3h3gA1 PHE -5 H 0.26 0.50 -0.15 -0.55 8.34 8.40 3h3gA1 PHE -5 HA -0.05 0.04 0.53 -0.75 4.62 4.39 3h3gA1 PHE -5 HB2 -0.13 0.08 0.08 -0.04 3.15 3.13 3h3gA1 PHE -5 HB3 -0.16 0.08 0.16 -0.04 3.06 3.10 3h3gA1 PHE -5 HD2 -0.93 0.07 -0.02 -0.04 7.28 6.36 3h3gA1 PHE -5 HE2 -1.58 0.01 -0.08 -0.04 7.38 5.69 3h3gA1 PHE -5 HZ -2.25 0.02 -0.12 -0.04 7.32 4.94 3h3gA1 TRP -4 H 0.23 0.54 -0.09 -0.55 7.97 8.11 3h3gA1 TRP -4 HA -0.43 -0.00 0.38 -0.75 4.62 3.81 3h3gA1 TRP -4 HB2 0.05 0.13 0.21 -0.04 3.23 3.57 3h3gA1 TRP -4 HB3 0.02 -0.08 0.01 -0.04 3.23 3.13 3h3gA1 TRP -4 HD1 0.07 0.03 -0.13 -0.04 7.22 7.14 3h3gA1 TRP -4 HE1 -0.05 -0.02 -0.04 -0.04 10.20 10.05 3h3gA1 TRP -4 HE3 -0.13 -0.03 0.01 -0.04 7.59 7.40 3h3gA1 TRP -4 HZ2 0.07 0.02 -0.02 -0.04 7.44 7.47 3h3gA1 TRP -4 HZ3 0.14 0.02 -0.32 -0.04 7.13 6.93 3h3gA1 TRP -4 HH2 0.30 0.05 -0.03 -0.04 7.19 7.46 3h3gA1 TYR -3 H 0.29 0.68 -0.06 -0.55 8.29 8.66 3h3gA1 TYR -3 HA 0.07 -0.02 0.50 -0.75 4.56 4.36 3h3gA1 TYR -3 HB2 0.06 -0.01 0.11 -0.04 3.06 3.18 3h3gA1 TYR -3 HB3 0.05 0.13 0.14 -0.04 2.98 3.25 3h3gA1 TYR -3 HD2 0.02 0.02 -0.12 -0.04 7.15 7.03 3h3gA1 TYR -3 HE2 0.01 0.01 -0.03 -0.04 6.85 6.79 3h3gA1 ALA -2 H 0.11 0.53 -0.26 -0.55 8.40 8.23 3h3gA1 ALA -2 HA -0.00 0.02 0.49 -0.75 4.34 4.10 3h3gA1 ALA -2 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 3h3gA1 VAL -1 H -0.25 0.58 -0.06 -0.55 8.24 7.97 3h3gA1 VAL -1 HA -0.05 0.03 0.47 -0.75 4.13 3.82 3h3gA1 VAL -1 HB -0.29 0.04 0.11 -0.04 2.12 1.94 3h3gA1 VAL -1 HG13 0.23 -0.02 -0.05 -0.04 0.97 1.09 3h3gA1 VAL -1 HG23 -0.55 0.04 0.01 -0.04 0.95 0.40 3h3gA1 ARG 0 H -0.02 0.60 -0.19 -0.55 8.46 8.29 3h3gA1 ARG 0 HA 0.05 -0.04 0.42 -0.75 4.34 4.01 3h3gA1 ARG 0 HB2 0.04 -0.03 0.17 -0.04 1.90 2.04 3h3gA1 ARG 0 HB3 -0.16 0.13 0.25 -0.04 1.80 1.98 3h3gA1 ARG 0 HG2 -0.09 -0.00 -0.21 -0.04 1.67 1.33 3h3gA1 ARG 0 HG3 0.01 0.07 0.08 -0.04 1.67 1.79 3h3gA1 ARG 0 HD2 -0.06 0.01 0.04 -0.04 3.22 3.17 3h3gA1 ARG 0 HD3 -0.01 -0.01 0.05 -0.04 3.22 3.21 3h3gA1 THR 1 H -0.26 0.60 -0.06 -0.55 8.28 8.01 3h3gA1 THR 1 HA -0.14 -0.01 0.42 -0.75 4.39 3.91 3h3gA1 THR 1 HB -0.16 0.12 0.15 -0.04 4.32 4.39 3h3gA1 THR 1 HG23 -0.07 -0.02 -0.06 -0.04 1.22 1.03 3h3gA1 ALA 2 H -0.06 0.52 -0.20 -0.55 8.40 8.11 3h3gA1 ALA 2 HA -0.02 -0.02 0.29 -0.75 4.34 3.84 3h3gA1 ALA 2 HB3 0.00 0.02 0.01 -0.04 1.41 1.40 3h3gA1 VAL 3 H 0.02 0.55 -0.17 -0.55 8.24 8.08 3h3gA1 VAL 3 HA 0.02 -0.01 0.38 -0.75 4.13 3.76 3h3gA1 VAL 3 HB 0.07 0.10 0.13 -0.04 2.12 2.38 3h3gA1 VAL 3 HG13 0.05 -0.00 -0.11 -0.04 0.97 0.87 3h3gA1 VAL 3 HG23 0.10 0.00 0.02 -0.04 0.95 1.03 3h3gA1 ILE 4 H -0.00 0.57 0.00 -0.55 8.25 8.27 3h3gA1 ILE 4 HA -0.01 0.05 0.49 -0.75 4.18 3.96 3h3gA1 ILE 4 HB -0.03 0.10 0.16 -0.04 1.89 2.08 3h3gA1 ILE 4 HG12 -0.00 -0.02 0.07 -0.04 1.49 1.50 3h3gA1 ILE 4 HG13 0.00 0.05 0.12 -0.04 1.21 1.34 3h3gA1 ILE 4 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3h3gA1 ILE 4 HD13 -0.01 -0.01 0.03 -0.04 0.88 0.84 3h3gA1 ASN 5 H -0.02 0.70 -0.16 -0.55 8.53 8.50 3h3gA1 ASN 5 HA -0.01 0.00 0.41 -0.75 4.76 4.40 3h3gA1 ASN 5 HB2 -0.01 0.12 0.09 -0.04 2.88 3.04 3h3gA1 ASN 5 HB3 -0.01 -0.12 -0.09 -0.04 2.79 2.53 3h3gA1 ASN 5 HD21 -0.01 -0.03 -0.06 -0.04 7.03 6.89 3h3gA1 ASN 5 HD22 -0.01 -0.03 -0.11 -0.04 7.74 7.56 3h3gA1 ALA 6 H -0.01 0.73 -0.03 -0.55 8.40 8.55 3h3gA1 ALA 6 HA -0.01 0.25 0.51 -0.75 4.34 4.34 3h3gA1 ALA 6 HB3 -0.01 -0.03 0.02 -0.04 1.41 1.35 3h3gA1 ALA 7 H -0.01 0.74 -0.05 -0.55 8.40 8.53 3h3gA1 ALA 7 HA -0.03 -0.00 0.42 -0.75 4.34 3.97 3h3gA1 ALA 7 HB3 -0.02 -0.01 0.12 -0.04 1.41 1.45 3h3gA1 SER 8 H -0.02 0.45 -0.22 -0.55 8.46 8.13 3h3gA1 SER 8 HA -0.02 0.09 0.69 -0.75 4.49 4.50 3h3gA1 SER 8 HB2 -0.01 -0.05 0.14 -0.04 3.95 3.99 3h3gA1 SER 8 HB3 -0.02 -0.02 0.08 -0.04 3.93 3.94 3h3gA1 GLY 9 H -0.01 0.34 -0.51 -0.55 8.43 7.70 3h3gA1 GLY 9 HA2 -0.01 0.06 0.28 -0.51 4.01 3.83 3h3gA1 GLY 9 HA3 -0.01 0.04 0.43 -0.51 4.01 3.95 3h3gA1 ARG 10 H -0.01 0.13 -0.33 -0.55 8.46 7.70 3h3gA1 ARG 10 HA -0.00 0.03 0.43 -0.75 4.34 4.04 3h3gA1 ARG 10 HB2 -0.01 0.05 0.14 -0.04 1.90 2.04 3h3gA1 ARG 10 HB3 -0.00 -0.07 -0.08 -0.04 1.80 1.61 3h3gA1 ARG 10 HG2 -0.00 -0.04 0.01 -0.04 1.67 1.59 3h3gA1 ARG 10 HG3 -0.00 0.02 0.04 -0.04 1.67 1.69 3h3gA1 ARG 10 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 3h3gA1 ARG 10 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 3h3gA1 GLN 11 H -0.01 0.45 -0.25 -0.55 8.47 8.12 3h3gA1 GLN 11 HA -0.00 0.12 0.64 -0.75 4.36 4.37 3h3gA1 GLN 11 HB2 -0.00 -0.03 -0.20 -0.04 2.15 1.88 3h3gA1 GLN 11 HB3 0.00 -0.08 -0.06 -0.04 2.02 1.84 3h3gA1 GLN 11 HG2 0.00 0.07 -0.07 -0.04 2.40 2.36 3h3gA1 GLN 11 HG3 -0.00 -0.02 -0.39 -0.04 2.39 1.93 3h3gA1 GLN 11 HE21 0.01 0.03 -0.13 -0.04 6.97 6.84 3h3gA1 GLN 11 HE22 0.01 -0.01 -0.09 -0.04 7.69 7.56 3h3gA1 THR 12 H 0.00 0.08 0.09 -0.55 8.28 7.90 3h3gA1 THR 12 HA -0.00 0.25 0.71 -0.75 4.39 4.59 3h3gA1 THR 12 HB 0.00 -0.02 0.17 -0.04 4.32 4.43 3h3gA1 THR 12 HG23 0.00 0.06 0.07 -0.04 1.22 1.31 3h3gA1 VAL 13 H -0.00 0.23 0.14 -0.55 8.24 8.06 3h3gA1 VAL 13 HA -0.00 0.13 0.42 -0.75 4.13 3.92 3h3gA1 VAL 13 HB 0.00 -0.04 0.11 -0.04 2.12 2.15 3h3gA1 VAL 13 HG13 -0.01 0.04 -0.07 -0.04 0.97 0.88 3h3gA1 VAL 13 HG23 -0.01 0.03 -0.00 -0.04 0.95 0.92 3h3gA1 ASP 14 H 0.00 0.08 -0.16 -0.55 8.40 7.78 3h3gA1 ASP 14 HA 0.01 0.12 0.39 -0.75 4.63 4.39 3h3gA1 ASP 14 HB2 0.01 -0.05 0.08 -0.04 2.71 2.71 3h3gA1 ASP 14 HB3 0.01 0.07 -0.08 -0.04 2.70 2.66 3h3gA1 GLU 15 H 0.01 0.04 -0.15 -0.55 8.60 7.95 3h3gA1 GLU 15 HA 0.01 0.07 0.46 -0.75 4.29 4.08 3h3gA1 GLU 15 HB2 0.00 0.02 0.10 -0.04 2.09 2.17 3h3gA1 GLU 15 HB3 0.01 0.06 0.01 -0.04 1.99 2.03 3h3gA1 GLU 15 HG2 0.01 0.06 0.05 -0.04 2.34 2.42 3h3gA1 GLU 15 HG3 0.01 -0.09 0.08 -0.04 2.34 2.29 3h3gA1 ALA 16 H 0.00 0.62 -0.31 -0.55 8.40 8.18 3h3gA1 ALA 16 HA 0.00 0.02 0.27 -0.75 4.34 3.89 3h3gA1 ALA 16 HB3 -0.00 0.00 0.03 -0.04 1.41 1.40 3h3gA1 LEU 17 H 0.00 0.57 -0.11 -0.55 8.37 8.29 3h3gA1 LEU 17 HA 0.01 0.04 0.54 -0.75 4.35 4.19 3h3gA1 LEU 17 HB2 0.00 0.06 0.11 -0.04 1.64 1.77 3h3gA1 LEU 17 HB3 0.00 0.04 0.02 -0.04 1.64 1.65 3h3gA1 LEU 17 HG 0.00 0.02 0.01 -0.04 1.64 1.63 3h3gA1 LEU 17 HD13 -0.01 0.01 -0.13 -0.04 0.93 0.75 3h3gA1 LEU 17 HD23 0.02 0.03 -0.03 -0.04 0.89 0.87 3h3gA1 LYS 18 H 0.01 0.54 -0.10 -0.55 8.42 8.32 3h3gA1 LYS 18 HA 0.02 0.02 0.46 -0.75 4.32 4.06 3h3gA1 LYS 18 HB2 0.01 0.06 0.13 -0.04 1.87 2.04 3h3gA1 LYS 18 HB3 0.02 0.06 0.16 -0.04 1.79 1.99 3h3gA1 LYS 18 HG2 0.02 -0.00 -0.14 -0.04 1.46 1.30 3h3gA1 LYS 18 HG3 0.02 -0.02 0.03 -0.04 1.46 1.46 3h3gA1 LYS 18 HD2 0.02 -0.01 -0.02 -0.04 1.69 1.64 3h3gA1 LYS 18 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 3h3gA1 LYS 18 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 3h3gA1 LYS 18 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 3h3gA1 ASP 19 H 0.01 0.53 -0.16 -0.55 8.40 8.24 3h3gA1 ASP 19 HA 0.03 0.02 0.41 -0.75 4.63 4.34 3h3gA1 ASP 19 HB2 0.01 0.15 0.11 -0.04 2.71 2.94 3h3gA1 ASP 19 HB3 0.03 -0.04 -0.02 -0.04 2.70 2.62 3h3gA1 ALA 20 H 0.01 0.38 -0.26 -0.55 8.40 7.99 3h3gA1 ALA 20 HA 0.02 0.00 0.46 -0.75 4.34 4.06 3h3gA1 ALA 20 HB3 -0.01 0.03 0.00 -0.04 1.41 1.39 3h3gA1 GLN 21 H 0.02 0.67 -0.16 -0.55 8.47 8.44 3h3gA1 GLN 21 HA 0.01 -0.05 0.47 -0.75 4.36 4.03 3h3gA1 GLN 21 HB2 0.00 -0.06 0.07 -0.04 2.15 2.12 3h3gA1 GLN 21 HB3 0.02 0.21 0.18 -0.04 2.02 2.38 3h3gA1 GLN 21 HG2 0.02 0.01 -0.03 -0.04 2.40 2.36 3h3gA1 GLN 21 HG3 0.02 0.04 -0.17 -0.04 2.39 2.25 3h3gA1 GLN 21 HE21 -0.03 0.40 0.14 -0.04 6.97 7.43 3h3gA1 GLN 21 HE22 0.01 0.05 0.03 -0.04 7.69 7.74 3h3gA1 THR 22 H 0.03 0.50 -0.13 -0.55 8.28 8.13 3h3gA1 THR 22 HA 0.05 0.04 0.35 -0.75 4.39 4.08 3h3gA1 THR 22 HB 0.04 0.13 0.14 -0.04 4.32 4.58 3h3gA1 THR 22 HG23 0.04 -0.02 -0.05 -0.04 1.22 1.15 3h3gA1 ASN 23 H 0.05 0.36 -0.31 -0.55 8.53 8.08 3h3gA1 ASN 23 HA 0.07 0.07 0.56 -0.75 4.76 4.70 3h3gA1 ASN 23 HB2 0.08 0.02 0.16 -0.04 2.88 3.10 3h3gA1 ASN 23 HB3 0.11 -0.05 0.04 -0.04 2.79 2.85 3h3gA1 ASN 23 HD21 0.07 -0.06 -0.04 -0.04 7.03 6.97 3h3gA1 ASN 23 HD22 0.09 -0.05 -0.05 -0.04 7.74 7.69 3h3gA1 ALA 24 H 0.06 0.78 0.12 -0.55 8.40 8.81 3h3gA1 ALA 24 HA 0.15 -0.01 0.37 -0.75 4.34 4.09 3h3gA1 ALA 24 HB3 0.06 -0.02 0.11 -0.04 1.41 1.53 3h3gA1 ALA 25 H 0.09 0.27 -0.53 -0.55 8.40 7.68 3h3gA1 ALA 25 HA 0.19 0.21 0.80 -0.75 4.34 4.79 3h3gA1 ALA 25 HB3 0.10 -0.01 0.07 -0.04 1.41 1.52 3h3gA1 ALA 26 H 0.09 0.16 -0.30 -0.55 8.40 7.81 3h3gA1 ALA 26 HA 0.06 0.14 0.68 -0.75 4.34 4.48 3h3gA1 ALA 26 HB3 0.05 0.01 0.13 -0.04 1.41 1.56 3h3gA1 VAL 31 HA -0.10 -0.06 0.23 -0.75 4.13 3.44 3h3gA1 VAL 31 HB -0.04 0.06 0.50 -0.04 2.12 2.60 3h3gA1 VAL 31 HG13 -0.03 -0.03 0.01 -0.04 0.97 0.87 3h3gA1 VAL 31 HG23 -0.10 0.01 -0.11 -0.04 0.95 0.72 3h3gA1 MET 32 H -0.30 0.11 0.08 -0.55 8.47 7.81 3h3gA1 MET 32 HA -0.08 0.01 0.69 -0.75 4.52 4.39 3h3gA1 MET 32 HB2 -0.09 0.03 0.12 -0.04 2.15 2.17 3h3gA1 MET 32 HB3 -0.47 0.01 0.16 -0.04 2.03 1.69 3h3gA1 MET 32 HG2 -0.10 -0.05 -0.09 -0.04 2.63 2.35 3h3gA1 MET 32 HG3 -0.05 0.14 -0.16 -0.04 2.56 2.45 3h3gA1 MET 32 HE3 0.21 -0.03 0.03 -0.04 2.10 2.28 3h3gA1 THR 33 H -0.04 0.08 0.24 -0.55 8.28 8.01 3h3gA1 THR 33 HA -0.04 0.24 0.70 -0.75 4.39 4.53 3h3gA1 THR 33 HB -0.03 0.21 0.13 -0.04 4.32 4.60 3h3gA1 THR 33 HG23 -0.01 -0.21 0.10 -0.04 1.22 1.05 3h3gA1 LYS 34 H -0.01 0.23 0.17 -0.55 8.42 8.25 3h3gA1 LYS 34 HA 0.01 0.13 0.55 -0.75 4.32 4.25 3h3gA1 LYS 34 HB2 0.00 0.09 0.14 -0.04 1.87 2.06 3h3gA1 LYS 34 HB3 0.00 -0.03 0.18 -0.04 1.79 1.90 3h3gA1 LYS 34 HG2 0.01 -0.01 -0.30 -0.04 1.46 1.12 3h3gA1 LYS 34 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 3h3gA1 LYS 34 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 3h3gA1 LYS 34 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 3h3gA1 LYS 34 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 3h3gA1 LYS 34 HE3 0.00 0.01 -0.02 -0.04 2.99 2.95 3h3gA1 GLU 35 H 0.01 0.12 -0.05 -0.55 8.60 8.13 3h3gA1 GLU 35 HA 0.04 0.10 0.39 -0.75 4.29 4.07 3h3gA1 GLU 35 HB2 0.01 -0.05 0.11 -0.04 2.09 2.12 3h3gA1 GLU 35 HB3 0.02 0.08 -0.02 -0.04 1.99 2.03 3h3gA1 GLU 35 HG2 0.01 0.06 0.04 -0.04 2.34 2.41 3h3gA1 GLU 35 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 3h3gA1 GLU 36 H 0.02 0.03 -0.23 -0.55 8.60 7.87 3h3gA1 GLU 36 HA 0.05 0.09 0.53 -0.75 4.29 4.20 3h3gA1 GLU 36 HB2 -0.00 -0.05 0.18 -0.04 2.09 2.17 3h3gA1 GLU 36 HB3 0.01 0.22 0.18 -0.04 1.99 2.35 3h3gA1 GLU 36 HG2 0.04 0.04 -0.07 -0.04 2.34 2.31 3h3gA1 GLU 36 HG3 0.02 -0.01 0.06 -0.04 2.34 2.37 3h3gA1 GLN 37 H 0.04 0.55 -0.06 -0.55 8.47 8.46 3h3gA1 GLN 37 HA 0.10 0.06 0.46 -0.75 4.36 4.22 3h3gA1 GLN 37 HB2 0.04 0.04 0.13 -0.04 2.15 2.32 3h3gA1 GLN 37 HB3 0.04 0.11 0.19 -0.04 2.02 2.32 3h3gA1 GLN 37 HG2 0.02 -0.01 0.02 -0.04 2.40 2.39 3h3gA1 GLN 37 HG3 0.05 0.01 -0.12 -0.04 2.39 2.29 3h3gA1 GLN 37 HE21 0.18 0.61 0.31 -0.04 6.97 8.02 3h3gA1 GLN 37 HE22 0.14 -0.15 0.23 -0.04 7.69 7.88 3h3gA1 ILE 38 H 0.08 0.51 -0.25 -0.55 8.25 8.03 3h3gA1 ILE 38 HA 0.08 0.04 0.50 -0.75 4.18 4.05 3h3gA1 ILE 38 HB 0.07 0.10 0.16 -0.04 1.89 2.18 3h3gA1 ILE 38 HG12 0.04 -0.01 0.03 -0.04 1.49 1.51 3h3gA1 ILE 38 HG13 0.04 0.03 0.02 -0.04 1.21 1.27 3h3gA1 ILE 38 HG23 0.03 -0.01 -0.10 -0.04 0.93 0.81 3h3gA1 ILE 38 HD13 0.02 -0.03 -0.08 -0.04 0.88 0.76 3h3gA1 PHE 39 H 0.22 0.43 -0.10 -0.55 8.34 8.34 3h3gA1 PHE 39 HA 0.07 0.02 0.55 -0.75 4.62 4.51 3h3gA1 PHE 39 HB2 0.02 0.08 0.21 -0.04 3.15 3.41 3h3gA1 PHE 39 HB3 0.02 0.09 0.15 -0.04 3.06 3.29 3h3gA1 PHE 39 HD2 0.01 0.01 -0.08 -0.04 7.28 7.19 3h3gA1 PHE 39 HE2 0.02 -0.00 -0.01 -0.04 7.38 7.34 3h3gA1 PHE 39 HZ 0.04 0.01 -0.01 -0.04 7.32 7.32 3h3gA1 LEU 40 H 0.19 0.51 -0.08 -0.55 8.37 8.44 3h3gA1 LEU 40 HA 0.09 -0.00 0.42 -0.75 4.35 4.11 3h3gA1 LEU 40 HB2 0.15 0.12 0.22 -0.04 1.64 2.09 3h3gA1 LEU 40 HB3 0.15 -0.03 0.09 -0.04 1.64 1.81 3h3gA1 LEU 40 HG 0.14 0.09 0.05 -0.04 1.64 1.88 3h3gA1 LEU 40 HD13 0.13 -0.01 0.04 -0.04 0.93 1.05 3h3gA1 LEU 40 HD23 0.12 -0.02 0.01 -0.04 0.89 0.96 3h3gA1 LEU 41 H 0.10 0.53 -0.17 -0.55 8.37 8.29 3h3gA1 LEU 41 HA 0.07 0.02 0.46 -0.75 4.35 4.14 3h3gA1 LEU 41 HB2 0.13 0.11 0.22 -0.04 1.64 2.07 3h3gA1 LEU 41 HB3 0.25 -0.03 -0.03 -0.04 1.64 1.79 3h3gA1 LEU 41 HG 0.24 -0.00 0.05 -0.04 1.64 1.89 3h3gA1 LEU 41 HD13 0.10 -0.01 0.02 -0.04 0.93 1.00 3h3gA1 LEU 41 HD23 0.38 0.02 0.05 -0.04 0.89 1.30 3h3gA1 HIS 42 H 0.01 0.52 -0.19 -0.55 8.41 8.21 3h3gA1 HIS 42 HA -0.23 -0.01 0.47 -0.75 4.63 4.11 3h3gA1 HIS 42 HB2 -0.22 0.03 0.15 -0.04 3.26 3.18 3h3gA1 HIS 42 HB3 -0.51 0.17 0.21 -0.04 3.20 3.03 3h3gA1 HIS 42 HD2 -0.20 -0.02 0.07 -0.04 6.97 6.76 3h3gA1 HIS 42 HE1 -0.21 -0.00 -0.02 -0.04 7.75 7.47 3h3gA1 ARG 43 H -0.25 0.47 -0.27 -0.55 8.46 7.85 3h3gA1 ARG 43 HA -0.42 0.01 0.51 -0.75 4.34 3.69 3h3gA1 ARG 43 HB2 -0.12 0.09 0.14 -0.04 1.90 1.97 3h3gA1 ARG 43 HB3 -0.18 0.15 0.17 -0.04 1.80 1.89 3h3gA1 ARG 43 HG2 -0.15 -0.06 -0.04 -0.04 1.67 1.38 3h3gA1 ARG 43 HG3 -0.06 -0.02 0.03 -0.04 1.67 1.58 3h3gA1 ARG 43 HD2 -0.01 0.03 0.02 -0.04 3.22 3.22 3h3gA1 ARG 43 HD3 -0.06 -0.02 -0.05 -0.04 3.22 3.06 3h3gA1 ALA 44 H -0.40 0.59 0.02 -0.55 8.40 8.06 3h3gA1 ALA 44 HA -0.33 0.02 0.50 -0.75 4.34 3.77 3h3gA1 ALA 44 HB3 -0.69 0.02 0.09 -0.04 1.41 0.79 3h3gA1 GLN 45 H -0.65 0.59 -0.29 -0.55 8.47 7.57 3h3gA1 GLN 45 HA -2.17 -0.02 0.41 -0.75 4.36 1.83 3h3gA1 GLN 45 HB2 -1.07 0.10 0.05 -0.04 2.15 1.19 3h3gA1 GLN 45 HB3 -0.60 0.12 0.12 -0.04 2.02 1.62 3h3gA1 GLN 45 HG2 -0.77 -0.03 -0.17 -0.04 2.40 1.38 3h3gA1 GLN 45 HG3 -2.34 -0.09 -0.02 -0.04 2.39 -0.09 3h3gA1 GLN 45 HE21 0.00 0.00 -0.03 -0.04 6.97 6.90 3h3gA1 GLN 45 HE22 -0.19 -0.02 -0.05 -0.04 7.69 7.38 3h3gA1 ALA 46 H -0.55 0.58 -0.09 -0.55 8.40 7.79 3h3gA1 ALA 46 HA -0.30 -0.00 0.48 -0.75 4.34 3.75 3h3gA1 ALA 46 HB3 -0.37 0.03 0.13 -0.04 1.41 1.17 3h3gA1 GLN 47 H -0.30 0.59 -0.16 -0.55 8.47 8.05 3h3gA1 GLN 47 HA -0.13 0.00 0.45 -0.75 4.36 3.93 3h3gA1 GLN 47 HB2 -0.17 0.10 0.14 -0.04 2.15 2.18 3h3gA1 GLN 47 HB3 -0.17 0.13 0.11 -0.04 2.02 2.05 3h3gA1 GLN 47 HG2 -0.05 -0.00 -0.08 -0.04 2.40 2.22 3h3gA1 GLN 47 HG3 -0.07 -0.03 0.05 -0.04 2.39 2.30 3h3gA1 GLN 47 HE21 -0.00 -0.02 -0.01 -0.04 6.97 6.90 3h3gA1 GLN 47 HE22 -0.01 0.01 -0.03 -0.04 7.69 7.63 3h3gA1 CYS 48 H -0.30 0.42 -0.36 -0.55 8.50 7.71 3h3gA1 CYS 48 HA -0.01 0.05 0.56 -0.75 4.58 4.44 3h3gA1 CYS 48 HB2 0.03 0.05 0.08 -0.04 2.97 3.09 3h3gA1 CYS 48 HB3 -0.30 0.13 0.14 -0.04 2.97 2.90 3h3gA1 GLU 49 H -0.22 0.53 -0.06 -0.55 8.60 8.31 3h3gA1 GLU 49 HA -0.04 0.02 0.46 -0.75 4.29 3.97 3h3gA1 GLU 49 HB2 -0.16 0.10 0.19 -0.04 2.09 2.18 3h3gA1 GLU 49 HB3 -0.08 -0.03 -0.00 -0.04 1.99 1.84 3h3gA1 GLU 49 HG2 -0.07 -0.03 0.03 -0.04 2.34 2.23 3h3gA1 GLU 49 HG3 -0.22 0.09 0.03 -0.04 2.34 2.20 3h3gA1 LYS 50 H -0.10 0.64 -0.04 -0.55 8.42 8.37 3h3gA1 LYS 50 HA -0.04 0.01 0.51 -0.75 4.32 4.06 3h3gA1 LYS 50 HB2 -0.06 0.11 0.09 -0.04 1.87 1.96 3h3gA1 LYS 50 HB3 -0.04 -0.04 0.05 -0.04 1.79 1.72 3h3gA1 LYS 50 HG2 -0.06 -0.06 0.04 -0.04 1.46 1.33 3h3gA1 LYS 50 HG3 -0.10 0.26 0.04 -0.04 1.46 1.61 3h3gA1 LYS 50 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.59 3h3gA1 LYS 50 HD3 -0.05 -0.03 0.00 -0.04 1.68 1.57 3h3gA1 LYS 50 HE2 -0.08 -0.02 -0.03 -0.04 2.99 2.82 3h3gA1 LYS 50 HE3 -0.10 -0.00 -0.12 -0.04 2.99 2.73 3h3gA1 ARG 51 H -0.03 0.28 -0.55 -0.55 8.46 7.61 3h3gA1 ARG 51 HA 0.01 0.03 0.50 -0.75 4.34 4.12 3h3gA1 ARG 51 HB2 0.01 0.17 0.18 -0.04 1.90 2.21 3h3gA1 ARG 51 HB3 0.04 0.13 0.11 -0.04 1.80 2.04 3h3gA1 ARG 51 HG2 0.05 -0.03 -0.05 -0.04 1.67 1.60 3h3gA1 ARG 51 HG3 0.03 -0.04 0.06 -0.04 1.67 1.68 3h3gA1 ARG 51 HD2 0.04 -0.04 -0.01 -0.04 3.22 3.17 3h3gA1 ARG 51 HD3 0.03 0.03 -0.01 -0.04 3.22 3.24 3h3gA1 LEU 52 H 0.02 0.43 -0.06 -0.55 8.37 8.21 3h3gA1 LEU 52 HA 0.06 0.02 0.42 -0.75 4.35 4.09 3h3gA1 LEU 52 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 3h3gA1 LEU 52 HB3 0.06 -0.03 0.06 -0.04 1.64 1.69 3h3gA1 LEU 52 HG 0.05 0.29 0.02 -0.04 1.64 1.96 3h3gA1 LEU 52 HD13 0.10 -0.04 -0.05 -0.04 0.93 0.90 3h3gA1 LEU 52 HD23 0.13 -0.00 -0.21 -0.04 0.89 0.76 3h3gA1 LYS 53 H 0.00 0.43 -0.29 -0.55 8.42 8.00 3h3gA1 LYS 53 HA 0.01 -0.02 0.38 -0.75 4.32 3.94 3h3gA1 LYS 53 HB2 -0.00 0.19 0.15 -0.04 1.87 2.17 3h3gA1 LYS 53 HB3 -0.00 -0.03 -0.04 -0.04 1.79 1.68 3h3gA1 LYS 53 HG2 -0.00 -0.06 0.04 -0.04 1.46 1.40 3h3gA1 LYS 53 HG3 -0.02 0.16 0.05 -0.04 1.46 1.61 3h3gA1 LYS 53 HD2 -0.01 0.02 0.03 -0.04 1.69 1.68 3h3gA1 LYS 53 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 3h3gA1 LYS 53 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.87 3h3gA1 LYS 53 HE3 -0.03 -0.02 -0.05 -0.04 2.99 2.84 3h3gA1 GLU 54 H 0.01 0.27 -0.19 -0.55 8.60 8.14 3h3gA1 GLU 54 HA 0.01 0.07 0.39 -0.75 4.29 4.00 3h3gA1 GLU 54 HB2 0.01 -0.05 0.05 -0.04 2.09 2.06 3h3gA1 GLU 54 HB3 0.01 -0.04 0.09 -0.04 1.99 2.00 3h3gA1 GLU 54 HG2 0.02 0.23 0.16 -0.04 2.34 2.71 3h3gA1 GLU 54 HG3 0.02 -0.04 -0.10 -0.04 2.34 2.18 3h3gA1 VAL 55 H 0.03 0.27 -0.14 -0.55 8.24 7.84 3h3gA1 VAL 55 HA 0.03 0.00 0.43 -0.75 4.13 3.83 3h3gA1 VAL 55 HB 0.06 0.01 0.10 -0.04 2.12 2.25 3h3gA1 VAL 55 HG13 0.05 -0.03 -0.00 -0.04 0.97 0.95 3h3gA1 VAL 55 HG23 0.05 0.10 0.07 -0.04 0.95 1.12 3h3gA1 LEU 56 H 0.03 0.51 -0.24 -0.55 8.37 8.13 3h3gA1 LEU 56 HA 0.03 0.16 0.53 -0.75 4.35 4.32 3h3gA1 LEU 56 HB2 0.04 0.04 0.07 -0.04 1.64 1.75 3h3gA1 LEU 56 HB3 0.04 -0.06 0.03 -0.04 1.64 1.62 3h3gA1 LEU 56 HG 0.06 0.01 0.04 -0.04 1.64 1.71 3h3gA1 LEU 56 HD13 0.08 0.00 0.01 -0.04 0.93 0.98 3h3gA1 LEU 56 HD23 0.06 0.01 -0.14 -0.04 0.89 0.78 3h3gA1 ARG 102 HA 0.01 -0.00 0.18 -0.75 4.34 3.77 3h3gA1 ARG 102 HB2 0.02 0.01 0.05 -0.04 1.90 1.95 3h3gA1 ARG 102 HB3 0.05 -0.11 0.11 -0.04 1.80 1.81 3h3gA1 ARG 102 HG2 0.06 -0.02 -0.22 -0.04 1.67 1.44 3h3gA1 ARG 102 HG3 0.02 0.02 -0.04 -0.04 1.67 1.63 3h3gA1 ARG 102 HD2 0.02 0.01 -0.00 -0.04 3.22 3.21 3h3gA1 ARG 102 HD3 0.03 -0.02 0.00 -0.04 3.22 3.20 3h3gA1 TYR 103 H 0.14 0.10 0.06 -0.55 8.29 8.04 3h3gA1 TYR 103 HA -0.02 -0.05 0.36 -0.75 4.56 4.09 3h3gA1 TYR 103 HB2 -0.02 -0.04 0.12 -0.04 3.06 3.09 3h3gA1 TYR 103 HB3 -0.02 0.02 0.14 -0.04 2.98 3.09 3h3gA1 TYR 103 HD2 -0.02 -0.00 -0.02 -0.04 7.15 7.06 3h3gA1 TYR 103 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.74 3h3gA1 ARG 104 H -0.38 0.10 0.28 -0.55 8.46 7.92 3h3gA1 ARG 104 HA -0.29 0.11 0.41 -0.75 4.34 3.82 3h3gA1 ARG 104 HB2 -0.27 0.17 0.20 -0.04 1.90 1.96 3h3gA1 ARG 104 HB3 -0.22 0.05 0.23 -0.04 1.80 1.82 3h3gA1 ARG 104 HG2 -0.48 -0.01 0.03 -0.04 1.67 1.17 3h3gA1 ARG 104 HG3 -1.52 -0.14 -0.15 -0.04 1.67 -0.18 3h3gA1 ARG 104 HD2 -0.24 -0.09 -0.03 -0.04 3.22 2.81 3h3gA1 ARG 104 HD3 -0.19 0.01 -0.04 -0.04 3.22 2.96 3h3gA1 GLY 105 H -0.09 0.49 0.05 -0.55 8.43 8.33 3h3gA1 GLY 105 HA2 -0.06 0.15 0.75 -0.51 4.01 4.34 3h3gA1 GLY 105 HA3 -0.04 0.03 0.24 -0.51 4.01 3.74 3h3gA1 ARG 106 H -0.10 0.09 -0.19 -0.55 8.46 7.70 3h3gA1 ARG 106 HA -0.06 0.22 0.89 -0.75 4.34 4.64 3h3gA1 ARG 106 HB2 -0.05 -0.06 -0.05 -0.04 1.90 1.70 3h3gA1 ARG 106 HB3 -0.08 0.00 0.03 -0.04 1.80 1.71 3h3gA1 ARG 106 HG2 -0.07 0.06 -0.00 -0.04 1.67 1.62 3h3gA1 ARG 106 HG3 -0.05 0.08 0.11 -0.04 1.67 1.77 3h3gA1 ARG 106 HD2 -0.03 -0.02 0.04 -0.04 3.22 3.18 3h3gA1 ARG 106 HD3 -0.03 -0.05 0.03 -0.04 3.22 3.12 3h3gA1 PRO 107 HA -0.16 0.10 0.62 -0.51 4.44 4.49 3h3gA1 PRO 107 HB2 -0.09 0.07 -0.04 -0.04 2.28 2.17 3h3gA1 PRO 107 HB3 -0.07 -0.04 -0.04 -0.04 2.02 1.84 3h3gA1 PRO 107 HG2 -0.04 0.01 -0.05 -0.04 2.03 1.91 3h3gA1 PRO 107 HG3 -0.03 0.00 -0.05 -0.04 2.03 1.91 3h3gA1 PRO 107 HD2 -0.05 0.07 0.15 -0.04 3.68 3.82 3h3gA1 PRO 107 HD3 -0.05 0.19 -0.06 -0.04 3.65 3.69 3h3gA1 CYS 108 H -0.39 0.37 0.19 -0.55 8.50 8.12 3h3gA1 CYS 108 HA -0.45 0.35 0.67 -0.75 4.58 4.40 3h3gA1 CYS 108 HB2 -1.59 -0.07 -0.01 -0.04 2.97 1.27 3h3gA1 CYS 108 HB3 -2.41 0.02 -0.09 -0.04 2.97 0.45 3h3gA1 LEU 109 H -0.11 0.08 0.13 -0.55 8.37 7.92 3h3gA1 LEU 109 HA 0.08 0.13 0.40 -0.75 4.35 4.20 3h3gA1 LEU 109 HB2 0.16 -0.07 0.06 -0.04 1.64 1.74 3h3gA1 LEU 109 HB3 0.13 0.09 0.02 -0.04 1.64 1.83 3h3gA1 LEU 109 HG -0.01 0.03 0.06 -0.04 1.64 1.68 3h3gA1 LEU 109 HD13 0.05 -0.02 0.02 -0.04 0.93 0.94 3h3gA1 LEU 109 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 3h3gA1 PRO 110 HA 0.43 0.27 0.24 -0.51 4.44 4.87 3h3gA1 PRO 110 HB2 0.19 -0.02 -0.07 -0.04 2.28 2.34 3h3gA1 PRO 110 HB3 0.21 -0.11 0.06 -0.04 2.02 2.13 3h3gA1 PRO 110 HG2 0.14 -0.01 0.04 -0.04 2.03 2.15 3h3gA1 PRO 110 HG3 0.12 0.02 0.02 -0.04 2.03 2.14 3h3gA1 PRO 110 HD2 0.12 0.07 0.16 -0.04 3.68 3.99 3h3gA1 PRO 110 HD3 0.14 0.09 0.10 -0.04 3.65 3.95 3h3gA1 GLU 111 H 0.33 0.29 0.28 -0.55 8.60 8.95 3h3gA1 GLU 111 HA 0.22 0.09 0.35 -0.75 4.29 4.20 3h3gA1 GLU 111 HB2 0.12 0.01 0.04 -0.04 2.09 2.22 3h3gA1 GLU 111 HB3 0.18 0.10 0.11 -0.04 1.99 2.34 3h3gA1 GLU 111 HG2 0.33 0.25 -0.29 -0.04 2.34 2.58 3h3gA1 GLU 111 HG3 -0.11 -0.10 -0.09 -0.04 2.34 2.00 3h3gA1 TRP 112 H 0.30 0.20 0.15 -0.55 7.97 8.07 3h3gA1 TRP 112 HA 0.05 0.25 0.95 -0.75 4.62 5.11 3h3gA1 TRP 112 HB2 -0.01 0.05 0.04 -0.04 3.23 3.27 3h3gA1 TRP 112 HB3 -0.04 0.03 0.14 -0.04 3.23 3.32 3h3gA1 TRP 112 HD1 -0.17 0.07 -0.10 -0.04 7.22 6.98 3h3gA1 TRP 112 HE1 0.06 0.09 -0.07 -0.04 10.20 10.23 3h3gA1 TRP 112 HE3 -0.01 0.04 -0.27 -0.04 7.59 7.31 3h3gA1 TRP 112 HZ2 0.03 0.12 -0.27 -0.04 7.44 7.28 3h3gA1 TRP 112 HZ3 0.00 -0.01 -0.39 -0.04 7.13 6.69 3h3gA1 TRP 112 HH2 -0.02 0.10 -0.26 -0.04 7.19 6.97 3h3gA1 ASP 113 H -0.60 0.40 0.23 -0.55 8.40 7.87 3h3gA1 ASP 113 HA -0.30 0.30 0.97 -0.75 4.63 4.84 3h3gA1 ASP 113 HB2 -0.06 0.04 0.15 -0.04 2.71 2.80 3h3gA1 ASP 113 HB3 0.05 0.06 -0.07 -0.04 2.70 2.70 3h3gA1 HIS 114 H -2.01 0.12 -0.23 -0.55 8.41 5.75 3h3gA1 HIS 114 HA -0.16 0.04 0.23 -0.75 4.63 3.98 3h3gA1 HIS 114 HB2 -0.16 0.21 0.34 -0.04 3.26 3.61 3h3gA1 HIS 114 HB3 -0.02 -0.02 0.15 -0.04 3.20 3.27 3h3gA1 HIS 114 HD2 -0.06 0.08 -0.14 -0.04 6.97 6.82 3h3gA1 HIS 114 HE1 0.13 -0.00 -0.04 -0.04 7.75 7.79 3h3gA1 ILE 115 H -0.81 -0.13 -0.32 -0.55 8.25 6.44 3h3gA1 ILE 115 HA -0.11 0.23 0.86 -0.75 4.18 4.41 3h3gA1 ILE 115 HB -0.15 -0.04 -0.02 -0.04 1.89 1.65 3h3gA1 ILE 115 HG12 -0.12 0.01 -0.06 -0.04 1.49 1.28 3h3gA1 ILE 115 HG13 -0.14 0.02 -0.59 -0.04 1.21 0.46 3h3gA1 ILE 115 HG23 0.08 -0.00 -0.16 -0.04 0.93 0.81 3h3gA1 ILE 115 HD13 -0.37 0.00 -0.09 -0.04 0.88 0.38 3h3gA1 LEU 116 H -0.58 -0.02 0.13 -0.55 8.37 7.36 3h3gA1 LEU 116 HA -0.01 0.20 0.74 -0.75 4.35 4.53 3h3gA1 LEU 116 HB2 -0.22 -0.09 -0.04 -0.04 1.64 1.25 3h3gA1 LEU 116 HB3 -0.93 0.11 -0.27 -0.04 1.64 0.51 3h3gA1 LEU 116 HG -0.02 -0.05 -0.17 -0.04 1.64 1.36 3h3gA1 LEU 116 HD13 -0.72 0.03 -0.13 -0.04 0.93 0.06 3h3gA1 LEU 116 HD23 -0.16 0.06 0.05 -0.04 0.89 0.80 3h3gA1 CYS 117 H 0.11 0.20 0.11 -0.55 8.50 8.38 3h3gA1 CYS 117 HA 0.28 0.20 0.99 -0.75 4.58 5.29 3h3gA1 CYS 117 HB2 0.39 -0.03 0.05 -0.04 2.97 3.34 3h3gA1 CYS 117 HB3 0.14 0.00 0.12 -0.04 2.97 3.19 3h3gA1 TRP 118 H 0.27 0.84 0.31 -0.55 7.97 8.84 3h3gA1 TRP 118 HA 0.00 0.13 0.62 -0.75 4.62 4.61 3h3gA1 TRP 118 HB2 -0.21 -0.09 0.14 -0.04 3.23 3.03 3h3gA1 TRP 118 HB3 -0.26 0.11 -0.05 -0.04 3.23 2.99 3h3gA1 TRP 118 HD1 -0.24 0.06 -0.09 -0.04 7.22 6.91 3h3gA1 TRP 118 HE1 -0.14 -0.08 -0.09 -0.04 10.20 9.84 3h3gA1 TRP 118 HE3 -0.11 0.09 -0.15 -0.04 7.59 7.37 3h3gA1 TRP 118 HZ2 -0.35 -0.06 -0.18 -0.04 7.44 6.81 3h3gA1 TRP 118 HZ3 -0.08 0.16 -0.22 -0.04 7.13 6.95 3h3gA1 TRP 118 HH2 -0.34 -0.13 -0.61 -0.04 7.19 6.07 3h3gA1 PRO 119 HA 0.21 0.08 0.47 -0.51 4.44 4.69 3h3gA1 PRO 119 HB2 0.17 0.07 0.11 -0.04 2.28 2.58 3h3gA1 PRO 119 HB3 0.13 -0.01 0.08 -0.04 2.02 2.18 3h3gA1 PRO 119 HG2 0.28 0.12 -0.11 -0.04 2.03 2.28 3h3gA1 PRO 119 HG3 0.15 0.03 0.04 -0.04 2.03 2.21 3h3gA1 PRO 119 HD2 0.47 0.02 0.04 -0.04 3.68 4.17 3h3gA1 PRO 119 HD3 0.10 0.18 0.18 -0.04 3.65 4.06 3h3gA1 LEU 120 H 0.16 0.05 0.11 -0.55 8.37 8.14 3h3gA1 LEU 120 HA 0.15 0.24 0.48 -0.75 4.35 4.46 3h3gA1 LEU 120 HB2 0.09 -0.09 0.10 -0.04 1.64 1.71 3h3gA1 LEU 120 HB3 0.05 0.02 -0.18 -0.04 1.64 1.48 3h3gA1 LEU 120 HG 0.08 -0.04 0.06 -0.04 1.64 1.70 3h3gA1 LEU 120 HD13 0.03 -0.00 -0.03 -0.04 0.93 0.89 3h3gA1 LEU 120 HD23 0.03 0.03 0.00 -0.04 0.89 0.91 3h3gA1 GLY 121 H -0.12 0.56 0.17 -0.55 8.43 8.50 3h3gA1 GLY 121 HA2 0.09 0.13 0.76 -0.51 4.01 4.47 3h3gA1 GLY 121 HA3 -0.30 -0.05 0.19 -0.51 4.01 3.34 3h3gA1 ALA 122 H 0.00 0.14 0.04 -0.55 8.40 8.03 3h3gA1 ALA 122 HA -0.07 0.15 0.56 -0.75 4.34 4.23 3h3gA1 ALA 122 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 3h3gA1 PRO 123 HA -0.17 0.04 0.22 -0.51 4.44 4.02 3h3gA1 PRO 123 HB2 -0.19 -0.04 0.00 -0.04 2.28 2.01 3h3gA1 PRO 123 HB3 -0.17 0.12 -0.01 -0.04 2.02 1.92 3h3gA1 PRO 123 HG2 -0.15 0.11 0.07 -0.04 2.03 2.03 3h3gA1 PRO 123 HG3 -0.14 -0.12 -0.35 -0.04 2.03 1.39 3h3gA1 PRO 123 HD2 -0.09 0.08 0.09 -0.04 3.68 3.72 3h3gA1 PRO 123 HD3 -0.12 0.13 -0.09 -0.04 3.65 3.53 3h3gA1 GLY 124 H -0.12 0.35 -0.24 -0.55 8.43 7.87 3h3gA1 GLY 124 HA2 -0.08 -0.17 0.31 -0.51 4.01 3.57 3h3gA1 GLY 124 HA3 -0.09 0.08 0.53 -0.51 4.01 4.02 3h3gA1 GLU 125 H -0.06 0.41 -0.09 -0.55 8.60 8.32 3h3gA1 GLU 125 HA -0.01 0.14 0.98 -0.75 4.29 4.65 3h3gA1 GLU 125 HB2 0.01 0.03 -0.03 -0.04 2.09 2.06 3h3gA1 GLU 125 HB3 0.03 0.02 0.06 -0.04 1.99 2.05 3h3gA1 GLU 125 HG2 -0.02 0.01 -0.26 -0.04 2.34 2.02 3h3gA1 GLU 125 HG3 -0.04 0.15 -0.37 -0.04 2.34 2.04 3h3gA1 VAL 126 H 0.03 0.13 0.18 -0.55 8.24 8.03 3h3gA1 VAL 126 HA 0.12 0.11 0.83 -0.75 4.13 4.43 3h3gA1 VAL 126 HB 0.06 -0.03 0.12 -0.04 2.12 2.24 3h3gA1 VAL 126 HG13 0.20 0.01 -0.16 -0.04 0.97 0.98 3h3gA1 VAL 126 HG23 -0.04 -0.01 0.03 -0.04 0.95 0.89 3h3gA1 VAL 127 H 0.30 0.61 0.28 -0.55 8.24 8.89 3h3gA1 VAL 127 HA 0.25 0.17 0.92 -0.75 4.13 4.72 3h3gA1 VAL 127 HB 0.52 -0.11 0.04 -0.04 2.12 2.52 3h3gA1 VAL 127 HG13 0.50 0.03 -0.20 -0.04 0.97 1.26 3h3gA1 VAL 127 HG23 0.33 0.02 -0.19 -0.04 0.95 1.08 3h3gA1 ALA 128 H 0.20 0.22 0.14 -0.55 8.40 8.42 3h3gA1 ALA 128 HA 0.08 0.30 0.98 -0.75 4.34 4.95 3h3gA1 ALA 128 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.40 3h3gA1 VAL 129 H -0.14 0.68 0.30 -0.55 8.24 8.53 3h3gA1 VAL 129 HA -0.05 0.21 0.84 -0.75 4.13 4.37 3h3gA1 VAL 129 HB -0.76 -0.11 0.02 -0.04 2.12 1.23 3h3gA1 VAL 129 HG13 -0.32 0.07 -0.04 -0.04 0.97 0.63 3h3gA1 VAL 129 HG23 -0.27 -0.00 -0.18 -0.04 0.95 0.47 3h3gA1 PRO 130 HA -0.62 0.19 0.55 -0.51 4.44 4.04 3h3gA1 PRO 130 HB2 -0.14 -0.05 -0.07 -0.04 2.28 1.98 3h3gA1 PRO 130 HB3 -0.22 0.13 0.05 -0.04 2.02 1.94 3h3gA1 PRO 130 HG2 -0.05 0.00 0.06 -0.04 2.03 2.00 3h3gA1 PRO 130 HG3 -0.06 0.05 0.04 -0.04 2.03 2.02 3h3gA1 PRO 130 HD2 -0.08 0.08 0.20 -0.04 3.68 3.84 3h3gA1 PRO 130 HD3 0.04 0.17 0.12 -0.04 3.65 3.93 3h3gA1 CYS 131 H -0.30 0.74 0.16 -0.55 8.50 8.56 3h3gA1 CYS 131 HA -0.16 -0.03 0.40 -0.75 4.58 4.04 3h3gA1 CYS 131 HB2 -0.11 0.18 0.08 -0.04 2.97 3.07 3h3gA1 CYS 131 HB3 -0.17 -0.06 -0.07 -0.04 2.97 2.64 3h3gA1 PRO 132 HA -0.15 0.05 0.24 -0.51 4.44 4.07 3h3gA1 PRO 132 HB2 -1.45 -0.13 -0.02 -0.04 2.28 0.64 3h3gA1 PRO 132 HB3 -0.33 0.06 0.11 -0.04 2.02 1.81 3h3gA1 PRO 132 HG2 -0.13 -0.04 0.04 -0.04 2.03 1.87 3h3gA1 PRO 132 HG3 -0.09 0.07 -0.02 -0.04 2.03 1.95 3h3gA1 PRO 132 HD2 0.28 0.00 0.14 -0.04 3.68 4.06 3h3gA1 PRO 132 HD3 -0.08 0.22 0.18 -0.04 3.65 3.93 3h3gA1 ASP 133 H -0.15 0.14 0.14 -0.55 8.40 7.98 3h3gA1 ASP 133 HA -0.75 0.17 0.39 -0.75 4.63 3.68 3h3gA1 ASP 133 HB2 -0.05 -0.06 0.10 -0.04 2.71 2.65 3h3gA1 ASP 133 HB3 -0.15 0.01 -0.05 -0.04 2.70 2.46 3h3gA1 TYR 134 H -0.33 0.04 -0.28 -0.55 8.29 7.16 3h3gA1 TYR 134 HA 0.02 0.12 0.37 -0.75 4.56 4.32 3h3gA1 TYR 134 HB2 0.05 -0.03 0.06 -0.04 3.06 3.09 3h3gA1 TYR 134 HB3 0.02 -0.00 0.03 -0.04 2.98 2.99 3h3gA1 TYR 134 HD2 0.04 -0.03 -0.18 -0.04 7.15 6.94 3h3gA1 TYR 134 HE2 0.11 0.06 0.02 -0.04 6.85 7.00 3h3gA1 ILE 135 H -0.24 0.36 -0.56 -0.55 8.25 7.27 3h3gA1 ILE 135 HA -0.04 0.08 0.83 -0.75 4.18 4.29 3h3gA1 ILE 135 HB -0.47 0.16 0.08 -0.04 1.89 1.61 3h3gA1 ILE 135 HG12 -0.54 -0.05 -0.10 -0.04 1.49 0.75 3h3gA1 ILE 135 HG13 -0.60 -0.01 -0.03 -0.04 1.21 0.53 3h3gA1 ILE 135 HG23 -1.05 -0.05 -0.11 -0.04 0.93 -0.33 3h3gA1 ILE 135 HD13 -0.02 0.03 -0.04 -0.04 0.88 0.81 3h3gA1 TYR 136 H 0.17 0.15 0.01 -0.55 8.29 8.07 3h3gA1 TYR 136 HA 0.14 0.14 0.23 -0.75 4.56 4.31 3h3gA1 TYR 136 HB2 0.05 -0.01 0.10 -0.04 3.06 3.16 3h3gA1 TYR 136 HB3 0.03 -0.06 0.08 -0.04 2.98 2.99 3h3gA1 TYR 136 HD2 0.05 -0.00 -0.14 -0.04 7.15 7.02 3h3gA1 TYR 136 HE2 0.05 0.02 -0.02 -0.04 6.85 6.86 3h3gA1 ASP 137 H 0.09 -0.02 -0.24 -0.55 8.40 7.68 3h3gA1 ASP 137 HA 0.12 0.14 0.34 -0.75 4.63 4.47 3h3gA1 ASP 137 HB2 0.05 -0.06 -0.02 -0.04 2.71 2.65 3h3gA1 ASP 137 HB3 0.13 0.03 0.04 -0.04 2.70 2.86 3h3gA1 PHE 138 H -0.00 0.32 -0.48 -0.55 8.34 7.62 3h3gA1 PHE 138 HA -0.10 0.11 0.40 -0.75 4.62 4.29 3h3gA1 PHE 138 HB2 -0.15 0.25 -0.04 -0.04 3.15 3.17 3h3gA1 PHE 138 HB3 -0.22 0.02 -0.20 -0.04 3.06 2.62 3h3gA1 PHE 138 HD2 -0.05 0.08 -0.21 -0.04 7.28 7.06 3h3gA1 PHE 138 HE2 0.02 -0.01 -0.10 -0.04 7.38 7.24 3h3gA1 PHE 138 HZ -0.08 -0.03 -0.07 -0.04 7.32 7.09 3h3gA1 ASN 139 H -0.08 0.76 0.38 -0.55 8.53 9.04 3h3gA1 ASN 139 HA 0.03 0.06 0.77 -0.75 4.76 4.87 3h3gA1 ASN 139 HB2 0.12 -0.06 0.17 -0.04 2.88 3.07 3h3gA1 ASN 139 HB3 -0.13 0.17 0.37 -0.04 2.79 3.16 3h3gA1 ASN 139 HD21 -0.03 -0.06 -0.07 -0.04 7.03 6.83 3h3gA1 ASN 139 HD22 -0.15 0.65 0.18 -0.04 7.74 8.38 3h3gA1 HIS 140 H -0.08 0.19 0.09 -0.55 8.41 8.07 3h3gA1 HIS 140 HA -0.04 0.26 0.30 -0.75 4.63 4.39 3h3gA1 HIS 140 HB2 -0.03 -0.05 0.06 -0.04 3.26 3.20 3h3gA1 HIS 140 HB3 -0.04 -0.01 0.08 -0.04 3.20 3.18 3h3gA1 HIS 140 HD2 0.00 0.14 -0.57 -0.04 6.97 6.49 3h3gA1 HIS 140 HE1 -0.12 -0.00 0.02 -0.04 7.75 7.60 3h3gA1 LYS 141 H 0.04 0.01 -0.25 -0.55 8.42 7.67 3h3gA1 LYS 141 HA -0.02 0.19 0.75 -0.75 4.32 4.48 3h3gA1 LYS 141 HB2 0.06 -0.03 0.00 -0.04 1.87 1.87 3h3gA1 LYS 141 HB3 0.04 0.01 0.10 -0.04 1.79 1.90 3h3gA1 LYS 141 HG2 0.02 0.05 -0.02 -0.04 1.46 1.47 3h3gA1 LYS 141 HG3 0.04 -0.07 -0.06 -0.04 1.46 1.33 3h3gA1 LYS 141 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.70 3h3gA1 LYS 141 HD3 0.04 0.01 -0.00 -0.04 1.68 1.68 3h3gA1 LYS 141 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 3h3gA1 LYS 141 HE3 0.01 -0.01 -0.03 -0.04 2.99 2.93 3h3gA1 GLY 142 H -0.08 0.29 -0.30 -0.55 8.43 7.79 3h3gA1 GLY 142 HA2 -0.00 0.10 0.57 -0.51 4.01 4.17 3h3gA1 GLY 142 HA3 -0.10 0.05 0.18 -0.51 4.01 3.63 3h3gA1 HIS 143 H 0.01 0.15 0.15 -0.55 8.41 8.18 3h3gA1 HIS 143 HA -0.28 0.22 0.90 -0.75 4.63 4.71 3h3gA1 HIS 143 HB2 -0.43 -0.09 -0.03 -0.04 3.26 2.67 3h3gA1 HIS 143 HB3 -0.62 0.11 -0.06 -0.04 3.20 2.59 3h3gA1 HIS 143 HD2 -0.12 -0.04 -0.51 -0.04 6.97 6.26 3h3gA1 HIS 143 HE1 0.00 0.02 -0.10 -0.04 7.75 7.63 3h3gA1 ALA 144 H -0.40 0.74 0.25 -0.55 8.40 8.44 3h3gA1 ALA 144 HA -0.39 0.23 0.97 -0.75 4.34 4.40 3h3gA1 ALA 144 HB3 -0.77 -0.01 0.03 -0.04 1.41 0.62 3h3gA1 TYR 145 H 0.03 0.34 0.32 -0.55 8.29 8.42 3h3gA1 TYR 145 HA 0.34 0.45 1.20 -0.75 4.56 5.80 3h3gA1 TYR 145 HB2 0.29 -0.12 0.04 -0.04 3.06 3.23 3h3gA1 TYR 145 HB3 0.29 0.09 0.01 -0.04 2.98 3.33 3h3gA1 TYR 145 HD2 0.09 0.01 -0.10 -0.04 7.15 7.10 3h3gA1 TYR 145 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.71 3h3gA1 ARG 146 H 0.27 0.61 0.38 -0.55 8.46 9.17 3h3gA1 ARG 146 HA 0.16 0.23 0.70 -0.75 4.34 4.68 3h3gA1 ARG 146 HB2 -0.79 0.01 0.05 -0.04 1.90 1.12 3h3gA1 ARG 146 HB3 -0.24 -0.01 0.04 -0.04 1.80 1.56 3h3gA1 ARG 146 HG2 -0.83 0.35 0.20 -0.04 1.67 1.34 3h3gA1 ARG 146 HG3 -2.46 -0.09 -0.12 -0.04 1.67 -1.04 3h3gA1 ARG 146 HD2 -3.06 -0.01 -0.09 -0.04 3.22 0.03 3h3gA1 ARG 146 HD3 -2.20 -0.01 -0.04 -0.04 3.22 0.93 3h3gA1 ARG 147 H 0.33 0.28 0.17 -0.55 8.46 8.69 3h3gA1 ARG 147 HA 0.14 0.20 0.94 -0.75 4.34 4.86 3h3gA1 ARG 147 HB2 -0.10 -0.05 0.11 -0.04 1.90 1.82 3h3gA1 ARG 147 HB3 -0.09 0.05 -0.12 -0.04 1.80 1.59 3h3gA1 ARG 147 HG2 -0.19 0.05 -0.07 -0.04 1.67 1.42 3h3gA1 ARG 147 HG3 -0.28 -0.04 -0.37 -0.04 1.67 0.93 3h3gA1 ARG 147 HD2 -0.87 0.00 -0.10 -0.04 3.22 2.21 3h3gA1 ARG 147 HD3 -1.29 -0.02 -0.10 -0.04 3.22 1.77 3h3gA1 CYS 148 H 0.08 0.83 0.19 -0.55 8.50 9.06 3h3gA1 CYS 148 HA -0.14 0.07 0.83 -0.75 4.58 4.58 3h3gA1 CYS 148 HB2 -0.50 -0.04 -0.10 -0.04 2.97 2.29 3h3gA1 CYS 148 HB3 -0.14 0.22 0.06 -0.04 2.97 3.07 3h3gA1 ASP 149 H -0.10 0.63 0.23 -0.55 8.40 8.62 3h3gA1 ASP 149 HA -0.08 0.16 0.59 -0.75 4.63 4.55 3h3gA1 ASP 149 HB2 -0.05 -0.05 0.17 -0.04 2.71 2.74 3h3gA1 ASP 149 HB3 -0.04 0.07 0.09 -0.04 2.70 2.78 3h3gA1 ARG 150 H -0.07 0.18 0.18 -0.55 8.46 8.20 3h3gA1 ARG 150 HA -0.16 0.13 0.19 -0.75 4.34 3.74 3h3gA1 ARG 150 HB2 -0.05 -0.01 0.07 -0.04 1.90 1.87 3h3gA1 ARG 150 HB3 -0.19 0.04 0.09 -0.04 1.80 1.70 3h3gA1 ARG 150 HG2 -0.06 -0.07 0.14 -0.04 1.67 1.64 3h3gA1 ARG 150 HG3 -0.01 0.01 0.08 -0.04 1.67 1.71 3h3gA1 ARG 150 HD2 0.08 -0.00 0.03 -0.04 3.22 3.28 3h3gA1 ARG 150 HD3 -0.17 0.04 0.01 -0.04 3.22 3.06 3h3gA1 ASN 151 H -0.09 -0.03 -0.39 -0.55 8.53 7.47 3h3gA1 ASN 151 HA -0.09 0.20 0.75 -0.75 4.76 4.87 3h3gA1 ASN 151 HB2 -0.05 -0.06 -0.01 -0.04 2.88 2.72 3h3gA1 ASN 151 HB3 -0.04 0.07 0.10 -0.04 2.79 2.87 3h3gA1 ASN 151 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.91 3h3gA1 ASN 151 HD22 -0.03 0.11 -0.07 -0.04 7.74 7.71 3h3gA1 GLY 152 H -0.15 0.37 -0.25 -0.55 8.43 7.85 3h3gA1 GLY 152 HA2 -0.24 -0.02 0.08 -0.51 4.01 3.31 3h3gA1 GLY 152 HA3 -0.16 0.28 0.34 -0.51 4.01 3.97 3h3gA1 SER 153 H -0.14 -0.04 -0.14 -0.55 8.46 7.60 3h3gA1 SER 153 HA -0.16 0.22 0.89 -0.75 4.49 4.69 3h3gA1 SER 153 HB2 -0.04 -0.13 -0.01 -0.04 3.95 3.73 3h3gA1 SER 153 HB3 0.01 0.13 -0.04 -0.04 3.93 3.98 3h3gA1 TRP 154 H -0.02 0.17 0.10 -0.55 7.97 7.67 3h3gA1 TRP 154 HA -0.04 0.09 0.63 -0.75 4.62 4.54 3h3gA1 TRP 154 HB2 -0.04 -0.03 0.09 -0.04 3.23 3.21 3h3gA1 TRP 154 HB3 -0.08 0.08 0.05 -0.04 3.23 3.23 3h3gA1 TRP 154 HD1 -0.02 -0.03 0.03 -0.04 7.22 7.16 3h3gA1 TRP 154 HE1 0.03 0.56 -0.04 -0.04 10.20 10.72 3h3gA1 TRP 154 HE3 -0.10 0.07 -0.25 -0.04 7.59 7.27 3h3gA1 TRP 154 HZ2 0.12 0.28 -0.36 -0.04 7.44 7.44 3h3gA1 TRP 154 HZ3 -0.02 -0.07 -0.26 -0.04 7.13 6.74 3h3gA1 TRP 154 HH2 0.15 0.09 -0.26 -0.04 7.19 7.13 3h3gA1 GLU 155 H 0.23 0.68 0.42 -0.55 8.60 9.38 3h3gA1 GLU 155 HA 0.07 0.01 0.52 -0.75 4.29 4.13 3h3gA1 GLU 155 HB2 0.06 -0.02 0.21 -0.04 2.09 2.30 3h3gA1 GLU 155 HB3 -0.01 0.06 -0.00 -0.04 1.99 2.00 3h3gA1 GLU 155 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.28 3h3gA1 GLU 155 HG3 -0.02 0.00 -0.16 -0.04 2.34 2.13 3h3gA1 LEU 156 H 0.07 0.10 0.19 -0.55 8.37 8.19 3h3gA1 LEU 156 HA 0.13 0.10 0.86 -0.75 4.35 4.69 3h3gA1 LEU 156 HB2 0.06 -0.10 0.02 -0.04 1.64 1.58 3h3gA1 LEU 156 HB3 0.09 0.22 -0.02 -0.04 1.64 1.88 3h3gA1 LEU 156 HG 0.07 -0.03 -0.00 -0.04 1.64 1.64 3h3gA1 LEU 156 HD13 0.06 -0.02 -0.01 -0.04 0.93 0.92 3h3gA1 LEU 156 HD23 0.09 0.01 -0.30 -0.04 0.89 0.65 3h3gA1 VAL 157 H 0.16 0.46 0.07 -0.55 8.24 8.38 3h3gA1 VAL 157 HA 0.21 0.06 0.58 -0.75 4.13 4.22 3h3gA1 VAL 157 HB 0.18 -0.08 -0.01 -0.04 2.12 2.17 3h3gA1 VAL 157 HG13 0.20 0.04 -0.14 -0.04 0.97 1.04 3h3gA1 VAL 157 HG23 0.18 -0.00 -0.13 -0.04 0.95 0.96 3h3gA1 PRO 158 HA -0.00 0.03 0.54 -0.51 4.44 4.49 3h3gA1 PRO 158 HB2 -0.02 0.01 0.05 -0.04 2.28 2.28 3h3gA1 PRO 158 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 3h3gA1 PRO 158 HG2 0.01 0.01 0.09 -0.04 2.03 2.11 3h3gA1 PRO 158 HG3 0.00 0.06 0.10 -0.04 2.03 2.16 3h3gA1 PRO 158 HD2 0.09 0.05 0.21 -0.04 3.68 3.99 3h3gA1 PRO 158 HD3 0.08 0.21 0.29 -0.04 3.65 4.19 3h3gA1 GLY 159 H -0.05 0.15 0.19 -0.55 8.43 8.17 3h3gA1 GLY 159 HA2 -0.12 -0.02 0.33 -0.51 4.01 3.69 3h3gA1 GLY 159 HA3 -0.28 0.09 0.42 -0.51 4.01 3.72 3h3gA1 HIS 160 H -0.02 0.47 -0.27 -0.55 8.41 8.04 3h3gA1 HIS 160 HA 0.02 0.12 0.66 -0.75 4.63 4.68 3h3gA1 HIS 160 HB2 0.04 0.04 -0.09 -0.04 3.26 3.21 3h3gA1 HIS 160 HB3 0.02 -0.14 0.12 -0.04 3.20 3.16 3h3gA1 HIS 160 HD2 0.03 -0.02 -0.13 -0.04 6.97 6.81 3h3gA1 HIS 160 HE1 0.02 -0.04 0.00 -0.04 7.75 7.68 3h3gA1 ASN 161 H 0.13 0.13 0.12 -0.55 8.53 8.36 3h3gA1 ASN 161 HA 0.07 0.24 0.85 -0.75 4.76 5.16 3h3gA1 ASN 161 HB2 0.06 -0.03 0.11 -0.04 2.88 2.97 3h3gA1 ASN 161 HB3 0.05 0.01 0.09 -0.04 2.79 2.91 3h3gA1 ASN 161 HD21 0.04 0.00 -0.01 -0.04 7.03 7.02 3h3gA1 ASN 161 HD22 0.04 -0.01 -0.00 -0.04 7.74 7.73 3h3gA1 ARG 162 H 0.11 0.00 -0.22 -0.55 8.46 7.80 3h3gA1 ARG 162 HA 0.04 0.12 0.53 -0.75 4.34 4.27 3h3gA1 ARG 162 HB2 0.04 -0.04 0.03 -0.04 1.90 1.90 3h3gA1 ARG 162 HB3 0.01 0.13 0.01 -0.04 1.80 1.91 3h3gA1 ARG 162 HG2 0.00 0.05 0.02 -0.04 1.67 1.69 3h3gA1 ARG 162 HG3 0.01 -0.10 -0.04 -0.04 1.67 1.50 3h3gA1 ARG 162 HD2 -0.04 0.05 0.00 -0.04 3.22 3.19 3h3gA1 ARG 162 HD3 -0.05 0.01 0.00 -0.04 3.22 3.14 3h3gA1 THR 163 H 0.00 0.11 0.15 -0.55 8.28 7.99 3h3gA1 THR 163 HA 0.08 0.16 0.59 -0.75 4.39 4.46 3h3gA1 THR 163 HB -0.14 -0.06 0.05 -0.04 4.32 4.13 3h3gA1 THR 163 HG23 -0.18 0.07 -0.09 -0.04 1.22 0.97 3h3gA1 TRP 164 H 0.24 0.68 0.31 -0.55 7.97 8.65 3h3gA1 TRP 164 HA -0.01 -0.01 0.55 -0.75 4.62 4.40 3h3gA1 TRP 164 HB2 0.00 0.01 -0.24 -0.04 3.23 2.97 3h3gA1 TRP 164 HB3 -0.02 -0.03 0.04 -0.04 3.23 3.18 3h3gA1 TRP 164 HD1 0.01 0.00 -0.04 -0.04 7.22 7.15 3h3gA1 TRP 164 HE1 0.01 -0.00 -0.06 -0.04 10.20 10.11 3h3gA1 TRP 164 HE3 -0.05 -0.13 -0.27 -0.04 7.59 7.09 3h3gA1 TRP 164 HZ2 -0.00 -0.00 -0.09 -0.04 7.44 7.31 3h3gA1 TRP 164 HZ3 0.05 -0.03 -0.52 -0.04 7.13 6.59 3h3gA1 TRP 164 HH2 -0.00 -0.01 -0.11 -0.04 7.19 7.03 3h3gA1 ALA 165 H -0.66 0.23 0.21 -0.55 8.40 7.63 3h3gA1 ALA 165 HA -0.55 0.31 0.65 -0.75 4.34 3.99 3h3gA1 ALA 165 HB3 -0.13 0.01 -0.04 -0.04 1.41 1.21 3h3gA1 ASN 166 H -0.46 0.65 0.28 -0.55 8.53 8.45 3h3gA1 ASN 166 HA -0.33 0.18 1.12 -0.75 4.76 4.97 3h3gA1 ASN 166 HB2 -0.77 0.06 -0.01 -0.04 2.88 2.12 3h3gA1 ASN 166 HB3 0.05 -0.01 0.22 -0.04 2.79 3.02 3h3gA1 ASN 166 HD21 0.08 0.02 0.01 -0.04 7.03 7.10 3h3gA1 ASN 166 HD22 0.23 0.04 -0.02 -0.04 7.74 7.95 3h3gA1 TYR 167 H 0.06 0.27 0.12 -0.55 8.29 8.20 3h3gA1 TYR 167 HA -0.13 0.20 0.89 -0.75 4.56 4.77 3h3gA1 TYR 167 HB2 -0.10 0.07 0.05 -0.04 3.06 3.04 3h3gA1 TYR 167 HB3 -0.18 -0.02 0.14 -0.04 2.98 2.88 3h3gA1 TYR 167 HD2 -0.17 -0.00 -0.14 -0.04 7.15 6.80 3h3gA1 TYR 167 HE2 0.10 0.04 -0.10 -0.04 6.85 6.84 3h3gA1 SER 168 H -0.01 0.11 -0.14 -0.55 8.46 7.88 3h3gA1 SER 168 HA -0.04 0.11 0.24 -0.75 4.49 4.05 3h3gA1 SER 168 HB2 -0.02 0.09 0.04 -0.04 3.95 4.01 3h3gA1 SER 168 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 3h3gA1 GLU 169 H -0.02 0.15 -0.18 -0.55 8.60 8.00 3h3gA1 GLU 169 HA -0.10 0.10 0.51 -0.75 4.29 4.05 3h3gA1 GLU 169 HB2 -0.03 0.35 0.16 -0.04 2.09 2.52 3h3gA1 GLU 169 HB3 -0.05 -0.08 0.08 -0.04 1.99 1.90 3h3gA1 GLU 169 HG2 0.03 0.02 0.05 -0.04 2.34 2.39 3h3gA1 GLU 169 HG3 0.12 -0.05 0.04 -0.04 2.34 2.41 3h3gA1 CYS 170 H -0.24 0.21 -0.34 -0.55 8.50 7.58 3h3gA1 CYS 170 HA -0.40 0.15 0.50 -0.75 4.58 4.08 3h3gA1 CYS 170 HB2 -0.73 0.13 0.11 -0.04 2.97 2.43 3h3gA1 CYS 170 HB3 -2.20 -0.02 0.00 -0.04 2.97 0.71 3h3gA1 VAL 171 H -0.21 0.35 -0.13 -0.55 8.24 7.70 3h3gA1 VAL 171 HA 0.01 0.16 0.53 -0.75 4.13 4.08 3h3gA1 VAL 171 HB 0.02 0.04 0.12 -0.04 2.12 2.26 3h3gA1 VAL 171 HG13 0.09 -0.01 -0.07 -0.04 0.97 0.94 3h3gA1 VAL 171 HG23 -0.05 0.06 -0.07 -0.04 0.95 0.86 3h3gA1 LYS 172 H -0.22 0.23 -0.76 -0.55 8.42 7.12 3h3gA1 LYS 172 HA -0.22 0.07 0.28 -0.75 4.32 3.70 3h3gA1 LYS 172 HB2 -0.35 0.20 0.14 -0.04 1.87 1.82 3h3gA1 LYS 172 HB3 -0.92 -0.05 0.07 -0.04 1.79 0.84 3h3gA1 LYS 172 HG2 -0.81 -0.03 -0.09 -0.04 1.46 0.48 3h3gA1 LYS 172 HG3 -0.31 -0.02 0.05 -0.04 1.46 1.14 3h3gA1 LYS 172 HD2 -0.23 -0.02 0.04 -0.04 1.69 1.44 3h3gA1 LYS 172 HD3 -0.54 0.00 0.02 -0.04 1.68 1.12 3h3gA1 LYS 172 HE2 -0.26 -0.01 -0.03 -0.04 2.99 2.66 3h3gA1 LYS 172 HE3 -0.14 -0.02 -0.01 -0.04 2.99 2.78 3h3gA1 PHE 173 H -0.08 0.16 -0.29 -0.55 8.34 7.58 3h3gA1 PHE 173 HA 0.02 0.12 0.66 -0.75 4.62 4.66 3h3gA1 PHE 173 HB2 0.01 0.10 0.07 -0.04 3.15 3.28 3h3gA1 PHE 173 HB3 0.03 0.01 0.18 -0.04 3.06 3.24 3h3gA1 PHE 173 HD2 -0.00 0.04 -0.01 -0.04 7.28 7.27 3h3gA1 PHE 173 HE2 0.01 -0.04 -0.01 -0.04 7.38 7.30 3h3gA1 PHE 173 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 3h3gA1 LEU 174 H 0.03 0.52 -0.57 -0.55 8.37 7.81 3h3gA1 LEU 174 HA 0.09 0.14 0.80 -0.75 4.35 4.63 3h3gA1 LEU 174 HB2 0.05 0.16 0.12 -0.04 1.64 1.93 3h3gA1 LEU 174 HB3 0.06 -0.08 0.18 -0.04 1.64 1.77 3h3gA1 LEU 174 HG 0.12 -0.01 -0.26 -0.04 1.64 1.44 3h3gA1 LEU 174 HD13 0.13 -0.04 -0.04 -0.04 0.93 0.94 3h3gA1 LEU 174 HD23 0.10 0.01 -0.00 -0.04 0.89 0.96 3h3gA1 THR 175 H 0.08 0.09 -0.31 -0.55 8.28 7.58 3h3gA1 THR 175 HA 0.05 0.04 0.15 -0.75 4.39 3.87 3h3gA1 THR 175 HB 0.03 0.14 0.05 -0.04 4.32 4.50 3h3gA1 THR 175 HG23 0.03 -0.01 0.03 -0.04 1.22 1.23