============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 21 1.000 76.836 -33.319 149.185 -99.200 -91.000 TRP 27 1.040 94.330 -22.272 150.121 -99.200 -91.000 TRP6 27 1.020 92.052 -21.746 150.519 -99.200 -91.000 HIS 32 0.900 91.504 -23.682 157.170 -99.200 -91.000 PHE 34 1.000 86.660 -27.108 150.936 -99.200 -91.000 TRP 51 1.040 74.421 -34.298 154.028 -99.200 -91.000 TRP6 51 1.020 74.391 -32.542 155.617 -99.200 -91.000 PHE 52 1.000 68.442 -27.954 155.223 -99.200 -91.000 PHE 72 1.000 59.275 -21.971 153.123 -99.200 -91.000 TYR 75 0.840 62.688 -29.867 166.260 -99.200 -91.000 HIS 89 0.900 73.312 -17.495 149.851 -99.200 -91.000 TYR 99 0.840 83.802 -20.521 156.281 -99.200 -91.000 PHE 115 1.000 65.239 -25.131 169.428 -99.200 -91.000 TYR 120 0.840 64.387 -24.750 174.899 -99.200 -91.000 TYR 124 0.840 53.303 -19.697 169.864 -99.200 -91.000 TRP 131 1.040 65.091 -17.482 152.092 -99.200 -91.000 TRP6 131 1.020 62.758 -17.187 151.919 -99.200 -91.000 PHE 132 1.000 66.335 -21.549 142.274 -99.200 -91.000 PHE 139 1.000 68.781 -20.521 136.722 -99.200 -91.000 TRP 149 1.040 57.581 -16.778 151.188 -99.200 -91.000 TRP6 149 1.020 57.803 -15.000 152.732 -99.200 -91.000 HIS 151 0.900 52.642 -12.674 146.040 -99.200 -91.000 TYR 159 0.840 57.974 -22.179 137.727 -99.200 -91.000 TYR 173 0.840 58.348 -26.238 135.024 -99.200 -91.000 TYR 181 0.840 65.134 -30.162 146.270 -99.200 -91.000 TYR 189 0.840 52.745 -11.482 151.692 -99.200 -91.000 HIS 197 0.900 64.535 -14.939 156.874 -99.200 -91.000 PHE 198 1.000 65.497 -13.468 164.957 -99.200 -91.000 HIS 201 0.900 75.579 -13.838 154.321 -99.200 -91.000 TYR 224 0.840 70.876 -1.283 145.127 -99.200 -91.000 TRP 226 1.040 73.666 -0.429 141.737 -99.200 -91.000 TRP6 226 1.020 73.371 -2.750 141.375 -99.200 -91.000 HIS 232 0.900 77.312 10.686 123.953 -99.200 -91.000 HIS 237 0.900 97.512 10.638 115.914 -99.200 -91.000 TRP 243 1.040 97.340 19.913 126.251 -99.200 -91.000 TRP6 243 1.020 96.348 18.053 127.323 -99.200 -91.000 HIS 267 0.900 75.625 15.392 150.630 -99.200 -91.000 PHE 271 1.000 81.489 7.445 142.337 -99.200 -91.000 TYR 281 0.840 90.022 -1.188 124.286 -99.200 -91.000 PHE 292 1.000 81.344 7.692 134.325 -99.200 -91.000 PHE 296 1.000 76.534 8.618 143.225 -99.200 -91.000 HIS 298 0.900 73.324 8.596 153.723 -99.200 -91.000 PHE 315 1.000 78.895 13.158 137.257 -99.200 -91.000 TYR 329 0.840 75.616 14.340 132.243 -99.200 -91.000 PHE 342 1.000 67.259 -6.491 158.136 -99.200 -91.000 HIS 343 0.900 59.059 -5.736 163.967 -99.200 -91.000 PHE 355 1.000 74.440 -5.367 174.019 -99.200 -91.000 PHE 358 1.000 79.714 -13.611 172.164 -99.200 -91.000 TRP 367 1.040 73.314 1.718 159.000 -99.200 -91.000 TRP6 367 1.020 71.046 2.001 158.374 -99.200 -91.000 HIS 372 0.900 72.781 -10.382 153.448 -99.200 -91.000 HIS 380 0.900 55.223 -8.868 152.057 -99.200 -91.000 PHE 387 1.000 76.032 -8.694 158.117 -99.200 -91.000 HIS 396 0.900 79.371 -12.566 146.789 -99.200 -91.000 TYR 398 0.840 88.127 -20.870 143.795 -99.200 -91.000 TYR 399 0.840 92.783 -18.699 148.081 -99.200 -91.000 TYR 401 0.840 90.228 -18.624 158.380 -99.200 -91.000 PHE 411 1.000 74.525 -23.078 167.545 -99.200 -91.000 TYR 421 0.840 59.511 -13.634 166.878 -99.200 -91.000 TYR 424 0.840 57.476 -9.695 171.672 -99.200 -91.000 HIS 430 0.900 47.108 -16.938 178.002 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r3nG1 ALA 26 HA 0.02 -0.01 0.15 -0.75 4.34 3.75 1r3nG1 ALA 26 HB3 -0.01 -0.02 0.00 -0.04 1.41 1.34 1r3nG1 PRO 27 HA -0.04 0.05 0.59 -0.51 4.44 4.53 1r3nG1 PRO 27 HB2 -0.01 -0.03 0.10 -0.04 2.28 2.31 1r3nG1 PRO 27 HB3 -0.02 -0.00 0.07 -0.04 2.02 2.03 1r3nG1 PRO 27 HG2 0.00 -0.02 0.08 -0.04 2.03 2.05 1r3nG1 PRO 27 HG3 -0.01 0.05 0.05 -0.04 2.03 2.08 1r3nG1 PRO 27 HD2 0.01 0.05 0.15 -0.04 3.68 3.85 1r3nG1 PRO 27 HD3 0.01 0.21 0.15 -0.04 3.65 3.97 1r3nG1 LEU 28 H -0.05 0.24 0.22 -0.55 8.37 8.23 1r3nG1 LEU 28 HA -0.01 0.14 0.78 -0.75 4.35 4.51 1r3nG1 LEU 28 HB2 -0.04 0.09 -0.07 -0.04 1.64 1.58 1r3nG1 LEU 28 HB3 -0.04 0.03 0.02 -0.04 1.64 1.60 1r3nG1 LEU 28 HG -0.12 0.17 -0.10 -0.04 1.64 1.55 1r3nG1 LEU 28 HD13 -0.15 -0.02 -0.10 -0.04 0.93 0.62 1r3nG1 LEU 28 HD23 -0.35 -0.00 -0.27 -0.04 0.89 0.23 1r3nG1 SER 29 H 0.02 0.15 0.11 -0.55 8.46 8.19 1r3nG1 SER 29 HA 0.02 0.05 0.47 -0.75 4.49 4.27 1r3nG1 SER 29 HB2 0.02 0.03 0.07 -0.04 3.95 4.03 1r3nG1 SER 29 HB3 0.03 0.06 0.02 -0.04 3.93 4.00 1r3nG1 ILE 30 H 0.04 0.20 0.14 -0.55 8.25 8.08 1r3nG1 ILE 30 HA 0.12 0.13 0.68 -0.75 4.18 4.35 1r3nG1 ILE 30 HB 0.07 0.01 0.02 -0.04 1.89 1.95 1r3nG1 ILE 30 HG12 0.38 -0.07 -0.05 -0.04 1.49 1.71 1r3nG1 ILE 30 HG13 0.09 0.32 -0.20 -0.04 1.21 1.38 1r3nG1 ILE 30 HG23 0.26 -0.04 -0.26 -0.04 0.93 0.84 1r3nG1 ILE 30 HD13 -0.11 0.02 -0.09 -0.04 0.88 0.66 1r3nG1 ALA 31 H 0.05 0.20 0.04 -0.55 8.40 8.15 1r3nG1 ALA 31 HA 0.03 0.09 0.55 -0.75 4.34 4.26 1r3nG1 ALA 31 HB3 0.00 0.02 0.09 -0.04 1.41 1.49 1r3nG1 SER 32 H 0.03 0.23 0.27 -0.55 8.46 8.44 1r3nG1 SER 32 HA 0.05 -0.02 0.35 -0.75 4.49 4.12 1r3nG1 SER 32 HB2 0.04 -0.03 0.06 -0.04 3.95 3.98 1r3nG1 SER 32 HB3 0.04 0.12 0.15 -0.04 3.93 4.20 1r3nG1 GLY 33 H 0.03 0.13 0.20 -0.55 8.43 8.24 1r3nG1 GLY 33 HA2 0.02 -0.03 0.37 -0.51 4.01 3.85 1r3nG1 GLY 33 HA3 0.02 0.20 0.50 -0.51 4.01 4.21 1r3nG1 ARG 34 H -0.01 0.43 -0.35 -0.55 8.46 7.97 1r3nG1 ARG 34 HA -0.00 0.10 0.29 -0.75 4.34 3.97 1r3nG1 ARG 34 HB2 -0.02 0.13 -0.04 -0.04 1.90 1.93 1r3nG1 ARG 34 HB3 -0.07 -0.01 0.03 -0.04 1.80 1.71 1r3nG1 ARG 34 HG2 0.00 -0.04 -0.05 -0.04 1.67 1.54 1r3nG1 ARG 34 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 1r3nG1 ARG 34 HD2 -0.02 -0.01 -0.00 -0.04 3.22 3.14 1r3nG1 ARG 34 HD3 -0.01 0.03 -0.04 -0.04 3.22 3.15 1r3nG1 LEU 35 H -0.11 0.15 -0.04 -0.55 8.37 7.83 1r3nG1 LEU 35 HA -0.08 0.14 0.40 -0.75 4.35 4.05 1r3nG1 LEU 35 HB2 -0.33 0.09 0.07 -0.04 1.64 1.42 1r3nG1 LEU 35 HB3 -0.10 -0.08 0.02 -0.04 1.64 1.43 1r3nG1 LEU 35 HG -0.03 -0.04 -0.28 -0.04 1.64 1.24 1r3nG1 LEU 35 HD13 -0.08 0.02 -0.21 -0.04 0.93 0.62 1r3nG1 LEU 35 HD23 -0.09 0.03 -0.06 -0.04 0.89 0.73 1r3nG1 ASN 36 H -0.01 0.06 -0.25 -0.55 8.53 7.78 1r3nG1 ASN 36 HA 0.02 0.04 0.38 -0.75 4.76 4.44 1r3nG1 ASN 36 HB2 0.02 -0.02 0.10 -0.04 2.88 2.94 1r3nG1 ASN 36 HB3 0.01 0.09 0.10 -0.04 2.79 2.95 1r3nG1 ASN 36 HD21 0.02 -0.02 -0.08 -0.04 7.03 6.92 1r3nG1 ASN 36 HD22 0.02 0.09 -0.09 -0.04 7.74 7.71 1r3nG1 GLN 37 H 0.00 0.50 -0.19 -0.55 8.47 8.23 1r3nG1 GLN 37 HA 0.01 0.01 0.46 -0.75 4.36 4.08 1r3nG1 GLN 37 HB2 0.01 0.22 0.16 -0.04 2.15 2.49 1r3nG1 GLN 37 HB3 0.02 0.06 0.02 -0.04 2.02 2.07 1r3nG1 GLN 37 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 1r3nG1 GLN 37 HG3 0.02 0.02 -0.00 -0.04 2.39 2.38 1r3nG1 GLN 37 HE21 -0.00 0.01 0.01 -0.04 6.97 6.95 1r3nG1 GLN 37 HE22 0.01 -0.03 0.06 -0.04 7.69 7.69 1r3nG1 THR 38 H 0.00 0.56 -0.15 -0.55 8.28 8.15 1r3nG1 THR 38 HA 0.01 0.03 0.48 -0.75 4.39 4.15 1r3nG1 THR 38 HB 0.03 0.04 0.09 -0.04 4.32 4.44 1r3nG1 THR 38 HG23 0.24 -0.01 0.00 -0.04 1.22 1.41 1r3nG1 ILE 39 H -0.04 0.51 -0.09 -0.55 8.25 8.07 1r3nG1 ILE 39 HA -0.11 0.02 0.45 -0.75 4.18 3.79 1r3nG1 ILE 39 HB -0.09 0.10 0.13 -0.04 1.89 1.99 1r3nG1 ILE 39 HG12 -0.09 -0.03 -0.11 -0.04 1.49 1.22 1r3nG1 ILE 39 HG13 -0.05 0.02 -0.01 -0.04 1.21 1.13 1r3nG1 ILE 39 HG23 -0.38 -0.00 -0.12 -0.04 0.93 0.38 1r3nG1 ILE 39 HD13 0.01 -0.03 -0.17 -0.04 0.88 0.65 1r3nG1 LEU 40 H -0.05 0.43 -0.22 -0.55 8.37 7.98 1r3nG1 LEU 40 HA 0.03 0.04 0.47 -0.75 4.35 4.13 1r3nG1 LEU 40 HB2 0.01 0.11 0.13 -0.04 1.64 1.85 1r3nG1 LEU 40 HB3 0.08 0.04 0.01 -0.04 1.64 1.73 1r3nG1 LEU 40 HG 0.01 0.20 0.04 -0.04 1.64 1.85 1r3nG1 LEU 40 HD13 0.07 -0.02 -0.14 -0.04 0.93 0.80 1r3nG1 LEU 40 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.77 1r3nG1 GLU 41 H -0.05 0.46 -0.13 -0.55 8.60 8.33 1r3nG1 GLU 41 HA -0.09 0.05 0.48 -0.75 4.29 3.97 1r3nG1 GLU 41 HB2 -0.04 0.20 0.17 -0.04 2.09 2.38 1r3nG1 GLU 41 HB3 -0.11 0.01 0.14 -0.04 1.99 1.98 1r3nG1 GLU 41 HG2 -0.10 -0.02 -0.06 -0.04 2.34 2.12 1r3nG1 GLU 41 HG3 -0.05 -0.02 0.03 -0.04 2.34 2.25 1r3nG1 THR 42 H -0.21 0.66 0.03 -0.55 8.28 8.21 1r3nG1 THR 42 HA -0.33 0.04 0.43 -0.75 4.39 3.78 1r3nG1 THR 42 HB -0.27 -0.04 0.04 -0.04 4.32 4.01 1r3nG1 THR 42 HG23 -1.26 0.00 0.04 -0.04 1.22 -0.04 1r3nG1 GLY 43 H -0.06 0.37 -0.36 -0.55 8.43 7.83 1r3nG1 GLY 43 HA2 0.04 0.05 0.35 -0.51 4.01 3.94 1r3nG1 GLY 43 HA3 0.15 0.11 0.23 -0.51 4.01 3.98 1r3nG1 SER 44 H -0.07 0.50 -0.14 -0.55 8.46 8.20 1r3nG1 SER 44 HA -0.83 -0.02 0.35 -0.75 4.49 3.23 1r3nG1 SER 44 HB2 -0.60 0.05 0.13 -0.04 3.95 3.49 1r3nG1 SER 44 HB3 -0.29 0.10 0.14 -0.04 3.93 3.84 1r3nG1 GLN 45 H -0.33 0.32 -0.42 -0.55 8.47 7.49 1r3nG1 GLN 45 HA -0.43 0.07 0.56 -0.75 4.36 3.80 1r3nG1 GLN 45 HB2 -0.49 0.08 0.09 -0.04 2.15 1.78 1r3nG1 GLN 45 HB3 -1.13 0.02 0.07 -0.04 2.02 0.93 1r3nG1 GLN 45 HG2 -1.65 -0.03 -0.09 -0.04 2.40 0.59 1r3nG1 GLN 45 HG3 -0.55 -0.02 0.08 -0.04 2.39 1.86 1r3nG1 GLN 45 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1r3nG1 GLN 45 HE22 -0.38 0.00 -0.04 -0.04 7.69 7.23 1r3nG1 PHE 46 H -0.19 0.54 -0.20 -0.55 8.34 7.93 1r3nG1 PHE 46 HA -0.07 0.14 0.98 -0.75 4.62 4.92 1r3nG1 PHE 46 HB2 -0.11 0.08 0.23 -0.04 3.15 3.31 1r3nG1 PHE 46 HB3 -0.05 -0.06 0.13 -0.04 3.06 3.05 1r3nG1 PHE 46 HD2 -0.17 0.06 0.02 -0.04 7.28 7.14 1r3nG1 PHE 46 HE2 -0.37 -0.02 -0.04 -0.04 7.38 6.91 1r3nG1 PHE 46 HZ 0.06 -0.00 -0.04 -0.04 7.32 7.30 1r3nG1 GLY 47 H -0.04 0.23 -0.07 -0.55 8.43 8.00 1r3nG1 GLY 47 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 1r3nG1 GLY 47 HA3 0.06 0.09 0.70 -0.51 4.01 4.35 1r3nG1 GLY 48 H -0.11 0.20 -0.05 -0.55 8.43 7.93 1r3nG1 GLY 48 HA2 0.12 0.23 0.59 -0.51 4.01 4.44 1r3nG1 GLY 48 HA3 -0.35 0.01 0.27 -0.51 4.01 3.42 1r3nG1 VAL 49 H 0.09 0.65 0.23 -0.55 8.24 8.67 1r3nG1 VAL 49 HA -0.06 0.15 0.71 -0.75 4.13 4.18 1r3nG1 VAL 49 HB 0.10 -0.01 -0.15 -0.04 2.12 2.02 1r3nG1 VAL 49 HG13 0.03 -0.01 0.08 -0.04 0.97 1.03 1r3nG1 VAL 49 HG23 0.04 0.07 -0.29 -0.04 0.95 0.72 1r3nG1 ALA 50 H -0.07 0.15 0.11 -0.55 8.40 8.05 1r3nG1 ALA 50 HA -0.08 0.07 0.33 -0.75 4.34 3.92 1r3nG1 ALA 50 HB3 -0.57 0.01 -0.02 -0.04 1.41 0.79 1r3nG1 ARG 51 H -0.08 0.03 -0.16 -0.55 8.46 7.69 1r3nG1 ARG 51 HA -0.12 0.13 0.71 -0.75 4.34 4.31 1r3nG1 ARG 51 HB2 -0.14 0.00 0.03 -0.04 1.90 1.76 1r3nG1 ARG 51 HB3 -0.09 -0.06 0.08 -0.04 1.80 1.69 1r3nG1 ARG 51 HG2 -0.15 -0.06 -0.12 -0.04 1.67 1.30 1r3nG1 ARG 51 HG3 -0.23 0.15 0.06 -0.04 1.67 1.61 1r3nG1 ARG 51 HD2 -0.14 -0.06 -0.04 -0.04 3.22 2.93 1r3nG1 ARG 51 HD3 -0.14 0.03 -0.04 -0.04 3.22 3.02 1r3nG1 TRP 52 H -0.38 0.64 0.39 -0.55 7.97 8.07 1r3nG1 TRP 52 HA -0.02 0.17 0.85 -0.75 4.62 4.87 1r3nG1 TRP 52 HB2 0.11 -0.05 0.10 -0.04 3.23 3.35 1r3nG1 TRP 52 HB3 -0.10 0.09 -0.03 -0.04 3.23 3.15 1r3nG1 TRP 52 HD1 0.05 -0.03 -0.21 -0.04 7.22 6.98 1r3nG1 TRP 52 HE1 -0.02 -0.06 -0.09 -0.04 10.20 9.99 1r3nG1 TRP 52 HE3 -0.61 0.13 -0.19 -0.04 7.59 6.88 1r3nG1 TRP 52 HZ2 -0.06 -0.06 -0.10 -0.04 7.44 7.18 1r3nG1 TRP 52 HZ3 -0.43 0.24 -0.42 -0.04 7.13 6.48 1r3nG1 TRP 52 HH2 -0.12 0.09 -0.03 -0.04 7.19 7.09 1r3nG1 GLY 53 H -0.39 0.36 0.18 -0.55 8.43 8.04 1r3nG1 GLY 53 HA2 -0.04 0.13 0.52 -0.51 4.01 4.10 1r3nG1 GLY 53 HA3 -0.19 -0.04 0.36 -0.51 4.01 3.63 1r3nG1 GLN 54 H -0.09 0.13 0.15 -0.55 8.47 8.12 1r3nG1 GLN 54 HA -0.11 0.20 0.48 -0.75 4.36 4.18 1r3nG1 GLN 54 HB2 -0.05 -0.03 0.12 -0.04 2.15 2.15 1r3nG1 GLN 54 HB3 -0.05 0.01 0.06 -0.04 2.02 2.00 1r3nG1 GLN 54 HG2 -0.06 0.02 -0.07 -0.04 2.40 2.26 1r3nG1 GLN 54 HG3 -0.03 0.00 0.01 -0.04 2.39 2.33 1r3nG1 GLN 54 HE21 -0.03 0.01 -0.00 -0.04 6.97 6.90 1r3nG1 GLN 54 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.60 1r3nG1 GLU 55 H -0.22 -0.02 -0.22 -0.55 8.60 7.59 1r3nG1 GLU 55 HA -0.08 0.17 0.56 -0.75 4.29 4.18 1r3nG1 GLU 55 HB2 -0.29 0.00 0.05 -0.04 2.09 1.81 1r3nG1 GLU 55 HB3 -0.24 -0.11 0.01 -0.04 1.99 1.61 1r3nG1 GLU 55 HG2 -0.04 0.02 -0.03 -0.04 2.34 2.24 1r3nG1 GLU 55 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 1r3nG1 SER 56 H -0.01 0.13 0.16 -0.55 8.46 8.20 1r3nG1 SER 56 HA -0.02 0.17 0.23 -0.75 4.49 4.12 1r3nG1 SER 56 HB2 0.09 -0.06 0.06 -0.04 3.95 4.00 1r3nG1 SER 56 HB3 0.05 0.06 0.05 -0.04 3.93 4.05 1r3nG1 HIS 57 H -0.14 -0.03 -0.36 -0.55 8.41 7.34 1r3nG1 HIS 57 HA -0.19 0.26 0.80 -0.75 4.63 4.75 1r3nG1 HIS 57 HB2 0.06 0.03 0.14 -0.04 3.26 3.45 1r3nG1 HIS 57 HB3 0.04 -0.02 -0.01 -0.04 3.20 3.17 1r3nG1 HIS 57 HD2 0.31 0.03 -0.12 -0.04 6.97 7.14 1r3nG1 HIS 57 HE1 0.05 0.01 -0.03 -0.04 7.75 7.73 1r3nG1 GLU 58 H -0.52 0.49 -0.35 -0.55 8.60 7.68 1r3nG1 GLU 58 HA -2.07 0.18 0.46 -0.75 4.29 2.10 1r3nG1 GLU 58 HB2 -0.80 0.17 0.05 -0.04 2.09 1.47 1r3nG1 GLU 58 HB3 -2.03 -0.08 0.11 -0.04 1.99 -0.06 1r3nG1 GLU 58 HG2 -0.47 0.09 -0.12 -0.04 2.34 1.81 1r3nG1 GLU 58 HG3 -1.00 -0.13 -0.16 -0.04 2.34 1.01 1r3nG1 PHE 59 H -0.98 0.52 -0.08 -0.55 8.34 7.24 1r3nG1 PHE 59 HA -0.36 0.11 0.58 -0.75 4.62 4.19 1r3nG1 PHE 59 HB2 -0.21 0.15 0.04 -0.04 3.15 3.09 1r3nG1 PHE 59 HB3 -0.33 -0.03 -0.16 -0.04 3.06 2.50 1r3nG1 PHE 59 HD2 -0.19 0.15 -0.26 -0.04 7.28 6.94 1r3nG1 PHE 59 HE2 -0.12 0.10 -0.13 -0.04 7.38 7.19 1r3nG1 PHE 59 HZ -0.14 0.01 0.05 -0.04 7.32 7.20 1r3nG1 GLY 60 H 0.04 0.57 0.15 -0.55 8.43 8.64 1r3nG1 GLY 60 HA2 0.17 0.23 1.01 -0.51 4.01 4.91 1r3nG1 GLY 60 HA3 0.25 -0.08 0.39 -0.51 4.01 4.05 1r3nG1 MET 61 H 0.34 0.55 0.21 -0.55 8.47 9.02 1r3nG1 MET 61 HA 0.18 0.36 0.88 -0.75 4.52 5.19 1r3nG1 MET 61 HB2 0.12 -0.08 -0.39 -0.04 2.15 1.76 1r3nG1 MET 61 HB3 0.10 -0.07 -0.19 -0.04 2.03 1.82 1r3nG1 MET 61 HG2 0.08 -0.08 -0.55 -0.04 2.63 2.04 1r3nG1 MET 61 HG3 0.04 0.03 -0.21 -0.04 2.56 2.38 1r3nG1 MET 61 HE3 0.06 0.02 -0.09 -0.04 2.10 2.05 1r3nG1 ARG 62 H 0.10 0.79 0.17 -0.55 8.46 8.97 1r3nG1 ARG 62 HA 0.07 0.10 0.34 -0.75 4.34 4.11 1r3nG1 ARG 62 HB2 0.14 0.09 0.06 -0.04 1.90 2.15 1r3nG1 ARG 62 HB3 0.08 -0.01 0.18 -0.04 1.80 2.01 1r3nG1 ARG 62 HG2 0.04 -0.13 -0.03 -0.04 1.67 1.51 1r3nG1 ARG 62 HG3 0.05 0.19 0.15 -0.04 1.67 2.02 1r3nG1 ARG 62 HD2 0.05 0.03 0.03 -0.04 3.22 3.29 1r3nG1 ARG 62 HD3 0.04 -0.11 -0.04 -0.04 3.22 3.07 1r3nG1 ARG 63 H 0.05 0.17 -0.14 -0.55 8.46 7.98 1r3nG1 ARG 63 HA 0.05 0.13 0.77 -0.75 4.34 4.53 1r3nG1 ARG 63 HB2 0.05 0.04 -0.03 -0.04 1.90 1.92 1r3nG1 ARG 63 HB3 0.04 -0.06 0.20 -0.04 1.80 1.94 1r3nG1 ARG 63 HG2 0.05 -0.21 -0.20 -0.04 1.67 1.26 1r3nG1 ARG 63 HG3 0.07 0.30 -0.07 -0.04 1.67 1.93 1r3nG1 ARG 63 HD2 0.01 -0.02 -0.03 -0.04 3.22 3.14 1r3nG1 ARG 63 HD3 0.00 -0.00 -0.12 -0.04 3.22 3.06 1r3nG1 LEU 64 H 0.03 0.20 -0.05 -0.55 8.37 8.00 1r3nG1 LEU 64 HA 0.00 0.10 0.56 -0.75 4.35 4.25 1r3nG1 LEU 64 HB2 -0.01 0.03 0.04 -0.04 1.64 1.66 1r3nG1 LEU 64 HB3 -0.05 -0.04 0.06 -0.04 1.64 1.57 1r3nG1 LEU 64 HG -0.01 0.04 -0.08 -0.04 1.64 1.55 1r3nG1 LEU 64 HD13 -0.05 0.02 -0.04 -0.04 0.93 0.81 1r3nG1 LEU 64 HD23 -0.04 -0.02 -0.26 -0.04 0.89 0.54 1r3nG1 ALA 65 H 0.01 0.02 0.21 -0.55 8.40 8.10 1r3nG1 ALA 65 HA 0.13 0.05 0.43 -0.75 4.34 4.19 1r3nG1 ALA 65 HB3 -0.05 -0.02 0.18 -0.04 1.41 1.48 1r3nG1 GLY 66 H 0.33 0.11 0.16 -0.55 8.43 8.48 1r3nG1 GLY 66 HA2 0.21 0.07 0.24 -0.51 4.01 4.03 1r3nG1 GLY 66 HA3 0.40 0.07 0.30 -0.51 4.01 4.28 1r3nG1 THR 67 H 0.12 0.20 -0.36 -0.55 8.28 7.69 1r3nG1 THR 67 HA 0.08 0.26 0.65 -0.75 4.39 4.63 1r3nG1 THR 67 HB 0.05 -0.05 0.15 -0.04 4.32 4.42 1r3nG1 THR 67 HG23 0.03 0.04 -0.16 -0.04 1.22 1.09 1r3nG1 ALA 68 H 0.05 0.20 0.13 -0.55 8.40 8.24 1r3nG1 ALA 68 HA 0.06 0.16 0.41 -0.75 4.34 4.21 1r3nG1 ALA 68 HB3 0.05 0.04 0.10 -0.04 1.41 1.56 1r3nG1 LEU 69 H 0.05 0.07 -0.17 -0.55 8.37 7.77 1r3nG1 LEU 69 HA 0.09 0.14 0.46 -0.75 4.35 4.29 1r3nG1 LEU 69 HB2 0.06 -0.06 0.06 -0.04 1.64 1.66 1r3nG1 LEU 69 HB3 0.09 0.12 -0.08 -0.04 1.64 1.73 1r3nG1 LEU 69 HG 0.08 -0.01 -0.03 -0.04 1.64 1.64 1r3nG1 LEU 69 HD13 0.04 0.01 0.05 -0.04 0.93 0.99 1r3nG1 LEU 69 HD23 0.08 0.04 -0.01 -0.04 0.89 0.96 1r3nG1 ASP 70 H 0.05 0.06 -0.32 -0.55 8.40 7.64 1r3nG1 ASP 70 HA -0.00 0.09 0.42 -0.75 4.63 4.38 1r3nG1 ASP 70 HB2 0.07 0.18 0.09 -0.04 2.71 3.00 1r3nG1 ASP 70 HB3 0.06 0.15 0.07 -0.04 2.70 2.94 1r3nG1 GLY 71 H 0.02 0.50 -0.17 -0.55 8.43 8.23 1r3nG1 GLY 71 HA2 -0.10 0.03 0.39 -0.51 4.01 3.82 1r3nG1 GLY 71 HA3 0.06 0.16 0.27 -0.51 4.01 3.99 1r3nG1 ALA 72 H 0.00 0.33 -0.24 -0.55 8.40 7.94 1r3nG1 ALA 72 HA -0.01 0.07 0.46 -0.75 4.34 4.10 1r3nG1 ALA 72 HB3 0.08 0.04 0.11 -0.04 1.41 1.59 1r3nG1 MET 73 H -0.24 0.51 -0.10 -0.55 8.47 8.10 1r3nG1 MET 73 HA -0.80 0.06 0.53 -0.75 4.52 3.55 1r3nG1 MET 73 HB2 -0.21 0.11 0.15 -0.04 2.15 2.15 1r3nG1 MET 73 HB3 -0.13 0.06 0.16 -0.04 2.03 2.09 1r3nG1 MET 73 HG2 -0.08 0.01 -0.00 -0.04 2.63 2.52 1r3nG1 MET 73 HG3 -0.07 -0.07 -0.23 -0.04 2.56 2.15 1r3nG1 MET 73 HE3 -0.05 -0.02 -0.04 -0.04 2.10 1.96 1r3nG1 ARG 74 H -0.10 0.50 -0.16 -0.55 8.46 8.14 1r3nG1 ARG 74 HA 0.08 -0.04 0.42 -0.75 4.34 4.05 1r3nG1 ARG 74 HB2 -0.29 0.13 0.17 -0.04 1.90 1.87 1r3nG1 ARG 74 HB3 -0.32 0.02 -0.05 -0.04 1.80 1.41 1r3nG1 ARG 74 HG2 -0.25 -0.04 0.01 -0.04 1.67 1.34 1r3nG1 ARG 74 HG3 -0.17 -0.07 0.02 -0.04 1.67 1.42 1r3nG1 ARG 74 HD2 -0.31 0.02 -0.30 -0.04 3.22 2.60 1r3nG1 ARG 74 HD3 -1.14 0.07 -0.08 -0.04 3.22 2.04 1r3nG1 ASP 75 H 0.07 0.58 -0.20 -0.55 8.40 8.30 1r3nG1 ASP 75 HA 0.17 0.03 0.47 -0.75 4.63 4.53 1r3nG1 ASP 75 HB2 0.07 0.12 0.21 -0.04 2.71 3.07 1r3nG1 ASP 75 HB3 0.09 -0.05 0.01 -0.04 2.70 2.70 1r3nG1 TRP 76 H 0.12 0.51 -0.14 -0.55 7.97 7.91 1r3nG1 TRP 76 HA 0.01 0.02 0.42 -0.75 4.62 4.31 1r3nG1 TRP 76 HB2 -0.22 0.07 0.15 -0.04 3.23 3.19 1r3nG1 TRP 76 HB3 -0.20 0.12 0.18 -0.04 3.23 3.30 1r3nG1 TRP 76 HD1 0.21 0.01 0.01 -0.04 7.22 7.41 1r3nG1 TRP 76 HE1 0.11 -0.00 -0.03 -0.04 10.20 10.24 1r3nG1 TRP 76 HE3 0.11 0.08 -0.24 -0.04 7.59 7.50 1r3nG1 TRP 76 HZ2 0.06 -0.00 -0.03 -0.04 7.44 7.42 1r3nG1 TRP 76 HZ3 0.14 -0.04 -0.07 -0.04 7.13 7.13 1r3nG1 TRP 76 HH2 0.05 -0.03 -0.03 -0.04 7.19 7.14 1r3nG1 PHE 77 H 0.40 0.55 -0.22 -0.55 8.34 8.52 1r3nG1 PHE 77 HA 0.02 -0.01 0.40 -0.75 4.62 4.28 1r3nG1 PHE 77 HB2 0.21 0.01 0.07 -0.04 3.15 3.40 1r3nG1 PHE 77 HB3 0.07 0.11 0.14 -0.04 3.06 3.35 1r3nG1 PHE 77 HD2 0.09 0.03 -0.07 -0.04 7.28 7.28 1r3nG1 PHE 77 HE2 -0.01 -0.01 -0.12 -0.04 7.38 7.20 1r3nG1 PHE 77 HZ -0.03 0.00 -0.11 -0.04 7.32 7.14 1r3nG1 THR 78 H 0.11 0.65 -0.08 -0.55 8.28 8.41 1r3nG1 THR 78 HA -0.22 -0.03 0.48 -0.75 4.39 3.87 1r3nG1 THR 78 HB 0.04 0.14 0.17 -0.04 4.32 4.63 1r3nG1 THR 78 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.06 1r3nG1 ASN 79 H -0.13 0.54 -0.17 -0.55 8.53 8.22 1r3nG1 ASN 79 HA -0.14 0.02 0.44 -0.75 4.76 4.32 1r3nG1 ASN 79 HB2 -0.17 0.16 0.17 -0.04 2.88 3.00 1r3nG1 ASN 79 HB3 -0.25 -0.02 -0.04 -0.04 2.79 2.44 1r3nG1 ASN 79 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 1r3nG1 ASN 79 HD22 -0.02 0.02 -0.04 -0.04 7.74 7.66 1r3nG1 GLU 80 H -0.47 0.38 -0.26 -0.55 8.60 7.70 1r3nG1 GLU 80 HA -0.36 0.07 0.54 -0.75 4.29 3.78 1r3nG1 GLU 80 HB2 -0.56 0.10 0.17 -0.04 2.09 1.75 1r3nG1 GLU 80 HB3 -0.39 -0.05 -0.02 -0.04 1.99 1.49 1r3nG1 GLU 80 HG2 -1.48 0.14 0.03 -0.04 2.34 0.98 1r3nG1 GLU 80 HG3 -1.95 -0.08 -0.02 -0.04 2.34 0.25 1r3nG1 CYS 81 H -0.43 0.47 -0.06 -0.55 8.50 7.94 1r3nG1 CYS 81 HA -0.18 0.04 0.37 -0.75 4.58 4.05 1r3nG1 CYS 81 HB2 -0.33 0.10 0.11 -0.04 2.97 2.82 1r3nG1 CYS 81 HB3 -0.18 -0.05 -0.08 -0.04 2.97 2.62 1r3nG1 GLU 82 H -0.17 0.57 -0.15 -0.55 8.60 8.31 1r3nG1 GLU 82 HA -0.06 0.17 0.44 -0.75 4.29 4.09 1r3nG1 GLU 82 HB2 -0.10 0.23 0.17 -0.04 2.09 2.34 1r3nG1 GLU 82 HB3 -0.08 0.01 -0.04 -0.04 1.99 1.85 1r3nG1 GLU 82 HG2 -0.05 -0.04 0.01 -0.04 2.34 2.23 1r3nG1 GLU 82 HG3 -0.05 0.12 0.10 -0.04 2.34 2.48 1r3nG1 SER 83 H -0.12 0.35 -0.34 -0.55 8.46 7.81 1r3nG1 SER 83 HA -0.05 0.03 0.44 -0.75 4.49 4.16 1r3nG1 SER 83 HB2 -0.07 -0.09 0.13 -0.04 3.95 3.88 1r3nG1 SER 83 HB3 -0.12 0.24 0.21 -0.04 3.93 4.21 1r3nG1 LEU 84 H -0.03 0.26 -0.58 -0.55 8.37 7.47 1r3nG1 LEU 84 HA 0.06 0.13 0.79 -0.75 4.35 4.57 1r3nG1 LEU 84 HB2 0.06 0.07 0.07 -0.04 1.64 1.81 1r3nG1 LEU 84 HB3 0.15 -0.01 0.06 -0.04 1.64 1.80 1r3nG1 LEU 84 HG -0.06 0.15 -0.06 -0.04 1.64 1.62 1r3nG1 LEU 84 HD13 -0.09 -0.06 -0.14 -0.04 0.93 0.60 1r3nG1 LEU 84 HD23 -0.01 -0.00 -0.04 -0.04 0.89 0.80 1r3nG1 GLY 85 H 0.01 0.28 -0.13 -0.55 8.43 8.04 1r3nG1 GLY 85 HA2 -0.02 0.02 0.29 -0.51 4.01 3.80 1r3nG1 GLY 85 HA3 -0.02 0.15 0.82 -0.51 4.01 4.45 1r3nG1 CYS 86 H 0.04 0.30 0.08 -0.55 8.50 8.37 1r3nG1 CYS 86 HA 0.04 0.29 0.53 -0.75 4.58 4.68 1r3nG1 CYS 86 HB2 -0.02 -0.07 -0.33 -0.04 2.97 2.51 1r3nG1 CYS 86 HB3 0.02 -0.09 -0.36 -0.04 2.97 2.50 1r3nG1 LYS 87 H 0.02 0.48 0.29 -0.55 8.42 8.65 1r3nG1 LYS 87 HA -0.01 0.14 0.80 -0.75 4.32 4.50 1r3nG1 LYS 87 HB2 -0.00 0.09 0.16 -0.04 1.87 2.07 1r3nG1 LYS 87 HB3 0.02 -0.07 0.12 -0.04 1.79 1.81 1r3nG1 LYS 87 HG2 -0.01 0.02 0.09 -0.04 1.46 1.51 1r3nG1 LYS 87 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1r3nG1 LYS 87 HD2 0.00 -0.00 -0.04 -0.04 1.69 1.60 1r3nG1 LYS 87 HD3 0.01 -0.05 -0.16 -0.04 1.68 1.43 1r3nG1 LYS 87 HE2 -0.00 0.02 -0.11 -0.04 2.99 2.86 1r3nG1 LYS 87 HE3 -0.01 0.00 -0.04 -0.04 2.99 2.91 1r3nG1 VAL 88 H -0.00 0.21 0.01 -0.55 8.24 7.91 1r3nG1 VAL 88 HA 0.05 0.27 1.09 -0.75 4.13 4.78 1r3nG1 VAL 88 HB 0.00 -0.00 0.11 -0.04 2.12 2.20 1r3nG1 VAL 88 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.78 1r3nG1 VAL 88 HG23 -0.08 0.02 -0.12 -0.04 0.95 0.73 1r3nG1 LYS 89 H 0.11 0.67 0.29 -0.55 8.42 8.93 1r3nG1 LYS 89 HA 0.05 0.07 0.66 -0.75 4.32 4.35 1r3nG1 LYS 89 HB2 0.10 0.02 0.16 -0.04 1.87 2.11 1r3nG1 LYS 89 HB3 0.02 -0.05 -0.04 -0.04 1.79 1.68 1r3nG1 LYS 89 HG2 0.02 -0.00 -0.06 -0.04 1.46 1.37 1r3nG1 LYS 89 HG3 0.03 0.08 -0.00 -0.04 1.46 1.53 1r3nG1 LYS 89 HD2 -0.07 -0.05 -0.04 -0.04 1.69 1.49 1r3nG1 LYS 89 HD3 -0.02 0.00 -0.02 -0.04 1.68 1.60 1r3nG1 LYS 89 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.94 1r3nG1 LYS 89 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1r3nG1 VAL 90 H 0.07 0.18 0.21 -0.55 8.24 8.15 1r3nG1 VAL 90 HA 0.20 0.34 0.94 -0.75 4.13 4.86 1r3nG1 VAL 90 HB 0.03 -0.07 0.11 -0.04 2.12 2.15 1r3nG1 VAL 90 HG13 0.17 0.03 -0.16 -0.04 0.97 0.97 1r3nG1 VAL 90 HG23 0.09 0.03 -0.18 -0.04 0.95 0.85 1r3nG1 ASP 91 H 0.24 0.55 0.14 -0.55 8.40 8.78 1r3nG1 ASP 91 HA 0.11 0.32 0.66 -0.75 4.63 4.97 1r3nG1 ASP 91 HB2 0.17 0.06 -0.29 -0.04 2.71 2.61 1r3nG1 ASP 91 HB3 0.23 0.09 -0.15 -0.04 2.70 2.82 1r3nG1 LYS 92 H 0.13 0.28 0.09 -0.55 8.42 8.36 1r3nG1 LYS 92 HA 0.15 0.22 0.23 -0.75 4.32 4.16 1r3nG1 LYS 92 HB2 0.10 -0.13 0.09 -0.04 1.87 1.89 1r3nG1 LYS 92 HB3 0.21 0.02 0.09 -0.04 1.79 2.07 1r3nG1 LYS 92 HG2 0.09 0.21 -0.17 -0.04 1.46 1.55 1r3nG1 LYS 92 HG3 0.07 -0.19 0.03 -0.04 1.46 1.33 1r3nG1 LYS 92 HD2 0.15 -0.04 -0.00 -0.04 1.69 1.75 1r3nG1 LYS 92 HD3 0.08 0.15 -0.04 -0.04 1.68 1.83 1r3nG1 LYS 92 HE2 0.05 -0.12 -0.00 -0.04 2.99 2.87 1r3nG1 LYS 92 HE3 0.07 -0.04 -0.01 -0.04 2.99 2.97 1r3nG1 ILE 93 H 0.17 -0.03 -0.33 -0.55 8.25 7.52 1r3nG1 ILE 93 HA 0.20 0.27 0.86 -0.75 4.18 4.76 1r3nG1 ILE 93 HB 0.11 -0.02 0.00 -0.04 1.89 1.95 1r3nG1 ILE 93 HG12 0.17 0.09 0.01 -0.04 1.49 1.72 1r3nG1 ILE 93 HG13 0.07 0.01 -0.02 -0.04 1.21 1.24 1r3nG1 ILE 93 HG23 0.26 -0.02 -0.03 -0.04 0.93 1.10 1r3nG1 ILE 93 HD13 0.25 -0.01 -0.09 -0.04 0.88 0.99 1r3nG1 GLY 94 H 0.13 0.42 -0.15 -0.55 8.43 8.28 1r3nG1 GLY 94 HA2 0.11 0.34 0.33 -0.51 4.01 4.28 1r3nG1 GLY 94 HA3 -0.12 0.04 0.59 -0.51 4.01 4.02 1r3nG1 ASN 95 H 0.19 -0.06 -0.13 -0.55 8.53 7.98 1r3nG1 ASN 95 HA -0.01 0.22 0.76 -0.75 4.76 4.99 1r3nG1 ASN 95 HB2 0.28 -0.04 -0.00 -0.04 2.88 3.08 1r3nG1 ASN 95 HB3 -0.48 0.12 -0.06 -0.04 2.79 2.33 1r3nG1 ASN 95 HD21 0.48 0.34 -0.02 -0.04 7.03 7.79 1r3nG1 ASN 95 HD22 0.46 0.02 -0.06 -0.04 7.74 8.12 1r3nG1 MET 96 H -0.27 0.48 0.37 -0.55 8.47 8.50 1r3nG1 MET 96 HA 0.13 0.36 1.04 -0.75 4.52 5.30 1r3nG1 MET 96 HB2 0.00 -0.18 0.15 -0.04 2.15 2.08 1r3nG1 MET 96 HB3 0.17 0.07 -0.02 -0.04 2.03 2.21 1r3nG1 MET 96 HG2 0.25 0.08 -0.15 -0.04 2.63 2.77 1r3nG1 MET 96 HG3 0.04 0.04 -0.01 -0.04 2.56 2.59 1r3nG1 MET 96 HE3 0.34 0.03 -0.09 -0.04 2.10 2.33 1r3nG1 PHE 97 H 0.26 0.84 0.24 -0.55 8.34 9.12 1r3nG1 PHE 97 HA -0.09 0.21 0.85 -0.75 4.62 4.84 1r3nG1 PHE 97 HB2 -0.01 -0.05 0.15 -0.04 3.15 3.19 1r3nG1 PHE 97 HB3 -0.03 0.04 -0.05 -0.04 3.06 2.98 1r3nG1 PHE 97 HD2 -0.08 0.07 -0.30 -0.04 7.28 6.93 1r3nG1 PHE 97 HE2 -0.18 -0.04 -0.23 -0.04 7.38 6.89 1r3nG1 PHE 97 HZ -0.31 -0.05 -0.17 -0.04 7.32 6.75 1r3nG1 ALA 98 H 0.08 0.70 0.20 -0.55 8.40 8.84 1r3nG1 ALA 98 HA 0.05 0.21 0.93 -0.75 4.34 4.78 1r3nG1 ALA 98 HB3 -0.04 -0.02 0.08 -0.04 1.41 1.39 1r3nG1 VAL 99 H 0.08 0.78 0.31 -0.55 8.24 8.86 1r3nG1 VAL 99 HA 0.14 0.07 0.54 -0.75 4.13 4.13 1r3nG1 VAL 99 HB 0.06 -0.03 0.21 -0.04 2.12 2.32 1r3nG1 VAL 99 HG13 0.08 0.00 -0.19 -0.04 0.97 0.82 1r3nG1 VAL 99 HG23 0.10 0.02 -0.07 -0.04 0.95 0.96 1r3nG1 TYR 100 H 0.24 0.83 0.51 -0.55 8.29 9.32 1r3nG1 TYR 100 HA 0.05 0.18 0.80 -0.75 4.56 4.83 1r3nG1 TYR 100 HB2 0.09 -0.09 0.06 -0.04 3.06 3.09 1r3nG1 TYR 100 HB3 0.16 -0.04 0.18 -0.04 2.98 3.23 1r3nG1 TYR 100 HD2 0.13 -0.09 -0.15 -0.04 7.15 7.00 1r3nG1 TYR 100 HE2 0.08 0.16 -0.03 -0.04 6.85 7.02 1r3nG1 PRO 101 HA -0.03 -0.09 0.28 -0.51 4.44 4.09 1r3nG1 PRO 101 HB2 -0.18 0.08 0.05 -0.04 2.28 2.18 1r3nG1 PRO 101 HB3 -0.10 -0.01 0.05 -0.04 2.02 1.92 1r3nG1 PRO 101 HG2 -0.23 0.07 0.10 -0.04 2.03 1.93 1r3nG1 PRO 101 HG3 -0.13 0.01 0.10 -0.04 2.03 1.97 1r3nG1 PRO 101 HD2 -1.00 0.13 0.13 -0.04 3.68 2.90 1r3nG1 PRO 101 HD3 -0.37 0.15 0.21 -0.04 3.65 3.60 1r3nG1 GLY 102 H 0.02 -0.04 0.02 -0.55 8.43 7.88 1r3nG1 GLY 102 HA2 -0.02 0.25 0.53 -0.51 4.01 4.26 1r3nG1 GLY 102 HA3 0.02 -0.17 -0.35 -0.51 4.01 3.00 1r3nG1 LYS 103 H -0.12 0.38 -0.06 -0.55 8.42 8.07 1r3nG1 LYS 103 HA -0.10 0.13 0.58 -0.75 4.32 4.17 1r3nG1 LYS 103 HB2 -0.16 0.13 0.09 -0.04 1.87 1.89 1r3nG1 LYS 103 HB3 -0.17 -0.03 0.02 -0.04 1.79 1.57 1r3nG1 LYS 103 HG2 -0.10 0.02 -0.00 -0.04 1.46 1.33 1r3nG1 LYS 103 HG3 -0.12 -0.00 -0.02 -0.04 1.46 1.27 1r3nG1 LYS 103 HD2 -0.09 -0.05 -0.00 -0.04 1.69 1.51 1r3nG1 LYS 103 HD3 -0.10 0.01 -0.02 -0.04 1.68 1.52 1r3nG1 LYS 103 HE2 -0.07 0.04 0.04 -0.04 2.99 2.96 1r3nG1 LYS 103 HE3 -0.07 -0.02 0.01 -0.04 2.99 2.87 1r3nG1 ASN 104 H -0.22 0.27 0.11 -0.55 8.53 8.14 1r3nG1 ASN 104 HA -0.10 0.20 0.80 -0.75 4.76 4.90 1r3nG1 ASN 104 HB2 -0.78 0.08 0.16 -0.04 2.88 2.29 1r3nG1 ASN 104 HB3 -0.14 -0.07 -0.03 -0.04 2.79 2.52 1r3nG1 ASN 104 HD21 -0.12 -0.03 -0.02 -0.04 7.03 6.83 1r3nG1 ASN 104 HD22 -0.12 -0.03 -0.03 -0.04 7.74 7.53 1r3nG1 GLY 105 H 0.07 0.03 0.08 -0.55 8.43 8.06 1r3nG1 GLY 105 HA2 0.06 0.03 0.22 -0.51 4.01 3.81 1r3nG1 GLY 105 HA3 0.06 0.20 0.99 -0.51 4.01 4.75 1r3nG1 GLY 106 H 0.10 0.12 0.05 -0.55 8.43 8.16 1r3nG1 GLY 106 HA2 0.08 0.01 0.30 -0.51 4.01 3.88 1r3nG1 GLY 106 HA3 0.11 0.04 0.28 -0.51 4.01 3.92 1r3nG1 LYS 107 H 0.06 0.06 0.08 -0.55 8.42 8.07 1r3nG1 LYS 107 HA 0.09 0.15 0.48 -0.75 4.32 4.29 1r3nG1 LYS 107 HB2 0.11 -0.05 -0.20 -0.04 1.87 1.68 1r3nG1 LYS 107 HB3 0.13 0.08 -0.41 -0.04 1.79 1.55 1r3nG1 LYS 107 HG2 0.09 0.02 -0.14 -0.04 1.46 1.39 1r3nG1 LYS 107 HG3 0.07 -0.11 0.00 -0.04 1.46 1.38 1r3nG1 LYS 107 HD2 0.05 -0.06 -0.01 -0.04 1.69 1.64 1r3nG1 LYS 107 HD3 0.10 0.06 -0.17 -0.04 1.68 1.64 1r3nG1 LYS 107 HE2 0.06 0.00 -0.04 -0.04 2.99 2.98 1r3nG1 LYS 107 HE3 0.05 -0.03 -0.01 -0.04 2.99 2.96 1r3nG1 PRO 108 HA 0.16 0.23 0.35 -0.51 4.44 4.68 1r3nG1 PRO 108 HB2 0.16 -0.03 -0.33 -0.04 2.28 2.03 1r3nG1 PRO 108 HB3 0.14 0.02 -0.21 -0.04 2.02 1.93 1r3nG1 PRO 108 HG2 0.17 -0.05 0.01 -0.04 2.03 2.11 1r3nG1 PRO 108 HG3 0.13 0.01 -0.04 -0.04 2.03 2.08 1r3nG1 PRO 108 HD2 0.12 0.32 0.27 -0.04 3.68 4.35 1r3nG1 PRO 108 HD3 0.10 0.19 0.19 -0.04 3.65 4.08 1r3nG1 THR 109 H 0.20 0.75 0.28 -0.55 8.28 8.96 1r3nG1 THR 109 HA 0.17 -0.09 0.78 -0.75 4.39 4.50 1r3nG1 THR 109 HB 0.19 0.00 0.24 -0.04 4.32 4.71 1r3nG1 THR 109 HG23 0.07 -0.00 -0.08 -0.04 1.22 1.17 1r3nG1 ALA 110 H 0.15 0.48 0.25 -0.55 8.40 8.74 1r3nG1 ALA 110 HA 0.12 0.24 0.82 -0.75 4.34 4.77 1r3nG1 ALA 110 HB3 0.10 0.02 0.04 -0.04 1.41 1.53 1r3nG1 THR 111 H 0.10 0.83 0.52 -0.55 8.28 9.18 1r3nG1 THR 111 HA 0.20 0.25 0.91 -0.75 4.39 4.99 1r3nG1 THR 111 HB 0.06 -0.03 0.24 -0.04 4.32 4.55 1r3nG1 THR 111 HG23 0.07 -0.01 0.04 -0.04 1.22 1.27 1r3nG1 GLY 112 H 0.22 0.49 0.35 -0.55 8.43 8.95 1r3nG1 GLY 112 HA2 0.05 0.16 0.72 -0.51 4.01 4.43 1r3nG1 GLY 112 HA3 0.13 -0.01 0.37 -0.51 4.01 3.99 1r3nG1 SER 113 H 0.08 0.55 0.26 -0.55 8.46 8.80 1r3nG1 SER 113 HA 0.40 0.00 0.52 -0.75 4.49 4.65 1r3nG1 SER 113 HB2 0.13 0.07 -0.16 -0.04 3.95 3.95 1r3nG1 SER 113 HB3 0.02 0.21 0.21 -0.04 3.93 4.33 1r3nG1 HIS 114 H -0.05 0.22 0.28 -0.55 8.41 8.32 1r3nG1 HIS 114 HA 0.08 0.22 1.07 -0.75 4.63 5.24 1r3nG1 HIS 114 HB2 0.06 -0.14 0.15 -0.04 3.26 3.29 1r3nG1 HIS 114 HB3 0.15 -0.02 -0.03 -0.04 3.20 3.26 1r3nG1 HIS 114 HD2 0.23 -0.04 0.09 -0.04 6.97 7.21 1r3nG1 HIS 114 HE1 0.13 0.03 -0.17 -0.04 7.75 7.69 1r3nG1 LEU 115 H 0.05 0.13 0.20 -0.55 8.37 8.20 1r3nG1 LEU 115 HA -0.09 0.22 0.85 -0.75 4.35 4.58 1r3nG1 LEU 115 HB2 -0.06 -0.04 0.07 -0.04 1.64 1.57 1r3nG1 LEU 115 HB3 -0.07 0.08 0.04 -0.04 1.64 1.66 1r3nG1 LEU 115 HG -0.22 -0.09 -0.16 -0.04 1.64 1.13 1r3nG1 LEU 115 HD13 -0.26 0.02 -0.10 -0.04 0.93 0.55 1r3nG1 LEU 115 HD23 -0.17 0.03 -0.02 -0.04 0.89 0.69 1r3nG1 ASP 116 H 0.13 -0.15 0.12 -0.55 8.40 7.95 1r3nG1 ASP 116 HA 0.05 0.36 0.56 -0.75 4.63 4.85 1r3nG1 ASP 116 HB2 0.02 0.01 0.17 -0.04 2.71 2.87 1r3nG1 ASP 116 HB3 0.03 -0.06 0.19 -0.04 2.70 2.83 1r3nG1 THR 117 H 0.04 0.57 0.26 -0.55 8.28 8.60 1r3nG1 THR 117 HA 0.08 0.13 0.84 -0.75 4.39 4.69 1r3nG1 THR 117 HB 0.05 -0.08 0.06 -0.04 4.32 4.30 1r3nG1 THR 117 HG23 0.05 0.07 -0.17 -0.04 1.22 1.14 1r3nG1 GLN 118 H -0.06 0.06 0.05 -0.55 8.47 7.98 1r3nG1 GLN 118 HA -0.11 0.09 0.55 -0.75 4.36 4.13 1r3nG1 GLN 118 HB2 -0.25 -0.11 0.08 -0.04 2.15 1.83 1r3nG1 GLN 118 HB3 -0.09 0.09 -0.32 -0.04 2.02 1.66 1r3nG1 GLN 118 HG2 -0.14 0.11 0.06 -0.04 2.40 2.39 1r3nG1 GLN 118 HG3 -0.11 0.04 0.08 -0.04 2.39 2.36 1r3nG1 GLN 118 HE21 -0.14 0.12 -0.07 -0.04 6.97 6.85 1r3nG1 GLN 118 HE22 -0.11 0.02 0.00 -0.04 7.69 7.56 1r3nG1 PRO 119 HA -0.02 0.04 0.47 -0.51 4.44 4.42 1r3nG1 PRO 119 HB2 -0.05 0.04 0.02 -0.04 2.28 2.25 1r3nG1 PRO 119 HB3 -0.03 0.06 0.05 -0.04 2.02 2.06 1r3nG1 PRO 119 HG2 -0.05 0.11 0.05 -0.04 2.03 2.10 1r3nG1 PRO 119 HG3 -0.05 0.00 0.01 -0.04 2.03 1.96 1r3nG1 PRO 119 HD2 -0.07 0.15 0.16 -0.04 3.68 3.88 1r3nG1 PRO 119 HD3 -0.07 0.05 0.15 -0.04 3.65 3.73 1r3nG1 GLU 120 H -0.09 0.15 -0.18 -0.55 8.60 7.94 1r3nG1 GLU 120 HA -0.19 0.27 0.80 -0.75 4.29 4.41 1r3nG1 GLU 120 HB2 -0.24 0.02 0.15 -0.04 2.09 1.97 1r3nG1 GLU 120 HB3 -0.77 -0.03 0.06 -0.04 1.99 1.20 1r3nG1 GLU 120 HG2 -0.20 0.06 -0.05 -0.04 2.34 2.11 1r3nG1 GLU 120 HG3 -0.12 -0.10 -0.20 -0.04 2.34 1.89 1r3nG1 ALA 121 H 0.08 0.64 0.07 -0.55 8.40 8.64 1r3nG1 ALA 121 HA 0.05 0.05 0.72 -0.75 4.34 4.41 1r3nG1 ALA 121 HB3 0.05 -0.01 -0.06 -0.04 1.41 1.35 1r3nG1 GLY 122 H 0.14 -0.08 0.19 -0.55 8.43 8.13 1r3nG1 GLY 122 HA2 0.17 0.41 0.93 -0.51 4.01 5.01 1r3nG1 GLY 122 HA3 0.18 -0.10 0.45 -0.51 4.01 4.03 1r3nG1 LYS 123 H 0.06 0.36 0.22 -0.55 8.42 8.51 1r3nG1 LYS 123 HA -0.11 0.18 0.43 -0.75 4.32 4.07 1r3nG1 LYS 123 HB2 -0.79 -0.01 0.06 -0.04 1.87 1.09 1r3nG1 LYS 123 HB3 -0.48 0.04 0.05 -0.04 1.79 1.36 1r3nG1 LYS 123 HG2 -0.34 0.01 -0.13 -0.04 1.46 0.95 1r3nG1 LYS 123 HG3 -0.26 -0.02 -0.03 -0.04 1.46 1.11 1r3nG1 LYS 123 HD2 -0.69 -0.09 0.02 -0.04 1.69 0.89 1r3nG1 LYS 123 HD3 -1.89 0.02 -0.04 -0.04 1.68 -0.27 1r3nG1 LYS 123 HE2 -0.20 0.34 0.26 -0.04 2.99 3.35 1r3nG1 LYS 123 HE3 0.02 -0.12 0.20 -0.04 2.99 3.05 1r3nG1 TYR 124 H 0.14 -0.08 -0.27 -0.55 8.29 7.54 1r3nG1 TYR 124 HA -0.07 0.25 0.64 -0.75 4.56 4.63 1r3nG1 TYR 124 HB2 -0.05 -0.02 -0.06 -0.04 3.06 2.89 1r3nG1 TYR 124 HB3 -0.08 -0.03 -0.05 -0.04 2.98 2.77 1r3nG1 TYR 124 HD2 -0.04 -0.03 -0.08 -0.04 7.15 6.95 1r3nG1 TYR 124 HE2 -0.05 0.14 0.05 -0.04 6.85 6.96 1r3nG1 ASP 125 H 0.10 0.02 -0.01 -0.55 8.40 7.97 1r3nG1 ASP 125 HA -0.18 -0.02 0.51 -0.75 4.63 4.18 1r3nG1 ASP 125 HB2 0.20 -0.02 0.16 -0.04 2.71 3.01 1r3nG1 ASP 125 HB3 0.19 0.02 0.18 -0.04 2.70 3.05 1r3nG1 GLY 126 H -0.36 0.10 0.27 -0.55 8.43 7.89 1r3nG1 GLY 126 HA2 -0.25 -0.10 0.57 -0.51 4.01 3.72 1r3nG1 GLY 126 HA3 -1.41 0.21 0.54 -0.51 4.01 2.83 1r3nG1 ILE 127 H -0.18 0.64 -0.37 -0.55 8.25 7.78 1r3nG1 ILE 127 HA -0.14 0.03 0.42 -0.75 4.18 3.73 1r3nG1 ILE 127 HB -0.12 0.10 -0.01 -0.04 1.89 1.83 1r3nG1 ILE 127 HG12 -0.09 -0.01 0.06 -0.04 1.49 1.41 1r3nG1 ILE 127 HG13 -0.11 0.03 0.07 -0.04 1.21 1.15 1r3nG1 ILE 127 HG23 -0.10 -0.01 -0.01 -0.04 0.93 0.77 1r3nG1 ILE 127 HD13 -0.05 -0.01 -0.09 -0.04 0.88 0.68 1r3nG1 LEU 128 H -0.09 0.45 -0.24 -0.55 8.37 7.95 1r3nG1 LEU 128 HA -0.01 0.04 0.33 -0.75 4.35 3.96 1r3nG1 LEU 128 HB2 -0.01 0.25 0.15 -0.04 1.64 1.99 1r3nG1 LEU 128 HB3 -0.04 -0.05 -0.00 -0.04 1.64 1.50 1r3nG1 LEU 128 HG 0.08 -0.01 -0.06 -0.04 1.64 1.60 1r3nG1 LEU 128 HD13 0.02 -0.02 -0.29 -0.04 0.93 0.59 1r3nG1 LEU 128 HD23 0.04 0.00 -0.11 -0.04 0.89 0.78 1r3nG1 GLY 129 H -0.03 0.11 -0.11 -0.55 8.43 7.86 1r3nG1 GLY 129 HA2 0.04 -0.02 0.40 -0.51 4.01 3.91 1r3nG1 GLY 129 HA3 0.06 0.11 0.37 -0.51 4.01 4.04 1r3nG1 VAL 130 H -0.06 0.38 -0.18 -0.55 8.24 7.84 1r3nG1 VAL 130 HA -0.06 0.08 0.45 -0.75 4.13 3.84 1r3nG1 VAL 130 HB -0.16 0.10 0.09 -0.04 2.12 2.11 1r3nG1 VAL 130 HG13 -0.53 0.01 -0.21 -0.04 0.97 0.20 1r3nG1 VAL 130 HG23 -0.14 0.00 -0.18 -0.04 0.95 0.59 1r3nG1 LEU 131 H -0.05 0.70 0.05 -0.55 8.37 8.53 1r3nG1 LEU 131 HA 0.10 0.05 0.44 -0.75 4.35 4.19 1r3nG1 LEU 131 HB2 -0.02 0.13 0.08 -0.04 1.64 1.79 1r3nG1 LEU 131 HB3 0.03 -0.05 0.01 -0.04 1.64 1.58 1r3nG1 LEU 131 HG -0.03 0.05 0.02 -0.04 1.64 1.64 1r3nG1 LEU 131 HD13 -0.01 -0.01 -0.18 -0.04 0.93 0.70 1r3nG1 LEU 131 HD23 0.20 -0.02 -0.08 -0.04 0.89 0.96 1r3nG1 ALA 132 H 0.00 0.57 -0.24 -0.55 8.40 8.19 1r3nG1 ALA 132 HA -0.08 -0.02 0.58 -0.75 4.34 4.07 1r3nG1 ALA 132 HB3 0.08 0.00 0.04 -0.04 1.41 1.49 1r3nG1 GLY 133 H 0.03 0.43 -0.25 -0.55 8.43 8.10 1r3nG1 GLY 133 HA2 0.02 0.03 0.48 -0.51 4.01 4.04 1r3nG1 GLY 133 HA3 0.05 0.11 0.32 -0.51 4.01 3.97 1r3nG1 LEU 134 H 0.08 0.40 -0.18 -0.55 8.37 8.12 1r3nG1 LEU 134 HA 0.03 0.07 0.45 -0.75 4.35 4.14 1r3nG1 LEU 134 HB2 0.36 0.02 0.09 -0.04 1.64 2.08 1r3nG1 LEU 134 HB3 0.13 0.13 0.15 -0.04 1.64 2.01 1r3nG1 LEU 134 HG 0.02 -0.01 -0.16 -0.04 1.64 1.44 1r3nG1 LEU 134 HD13 -0.12 0.00 -0.06 -0.04 0.93 0.72 1r3nG1 LEU 134 HD23 0.28 -0.01 -0.03 -0.04 0.89 1.09 1r3nG1 GLU 135 H -0.08 0.46 -0.19 -0.55 8.60 8.24 1r3nG1 GLU 135 HA -0.16 0.01 0.48 -0.75 4.29 3.86 1r3nG1 GLU 135 HB2 -0.30 -0.02 0.11 -0.04 2.09 1.83 1r3nG1 GLU 135 HB3 -0.48 0.10 0.18 -0.04 1.99 1.74 1r3nG1 GLU 135 HG2 -2.17 -0.02 -0.04 -0.04 2.34 0.07 1r3nG1 GLU 135 HG3 -0.65 0.02 -0.05 -0.04 2.34 1.62 1r3nG1 VAL 136 H -0.06 0.43 -0.32 -0.55 8.24 7.74 1r3nG1 VAL 136 HA -0.03 0.02 0.47 -0.75 4.13 3.83 1r3nG1 VAL 136 HB -0.14 0.23 0.17 -0.04 2.12 2.34 1r3nG1 VAL 136 HG13 -0.63 0.00 -0.13 -0.04 0.97 0.17 1r3nG1 VAL 136 HG23 0.05 0.02 -0.00 -0.04 0.95 0.98 1r3nG1 LEU 137 H -0.21 0.35 -0.22 -0.55 8.37 7.74 1r3nG1 LEU 137 HA -0.49 0.10 0.51 -0.75 4.35 3.71 1r3nG1 LEU 137 HB2 -0.18 0.09 0.12 -0.04 1.64 1.63 1r3nG1 LEU 137 HB3 -0.42 0.03 0.03 -0.04 1.64 1.23 1r3nG1 LEU 137 HG -0.12 0.19 0.06 -0.04 1.64 1.74 1r3nG1 LEU 137 HD13 0.00 -0.02 -0.03 -0.04 0.93 0.84 1r3nG1 LEU 137 HD23 -0.16 -0.01 -0.11 -0.04 0.89 0.57 1r3nG1 ARG 138 H -0.14 0.51 -0.03 -0.55 8.46 8.25 1r3nG1 ARG 138 HA -0.06 0.08 0.47 -0.75 4.34 4.08 1r3nG1 ARG 138 HB2 -0.09 0.00 0.18 -0.04 1.90 1.94 1r3nG1 ARG 138 HB3 -0.04 -0.06 0.02 -0.04 1.80 1.67 1r3nG1 ARG 138 HG2 -0.07 0.03 -0.00 -0.04 1.67 1.59 1r3nG1 ARG 138 HG3 -0.06 0.02 -0.13 -0.04 1.67 1.46 1r3nG1 ARG 138 HD2 -0.03 -0.06 -0.03 -0.04 3.22 3.06 1r3nG1 ARG 138 HD3 -0.04 0.05 -0.02 -0.04 3.22 3.17 1r3nG1 THR 139 H -0.07 0.55 -0.23 -0.55 8.28 7.98 1r3nG1 THR 139 HA 0.05 -0.00 0.60 -0.75 4.39 4.28 1r3nG1 THR 139 HB 0.09 0.08 0.02 -0.04 4.32 4.46 1r3nG1 THR 139 HG23 0.13 -0.04 0.06 -0.04 1.22 1.33 1r3nG1 PHE 140 H -0.03 0.48 -0.11 -0.55 8.34 8.12 1r3nG1 PHE 140 HA 0.08 -0.02 0.47 -0.75 4.62 4.40 1r3nG1 PHE 140 HB2 -0.28 0.07 0.25 -0.04 3.15 3.15 1r3nG1 PHE 140 HB3 0.04 0.14 0.02 -0.04 3.06 3.22 1r3nG1 PHE 140 HD2 -0.06 -0.04 -0.02 -0.04 7.28 7.11 1r3nG1 PHE 140 HE2 -0.00 -0.04 -0.05 -0.04 7.38 7.24 1r3nG1 PHE 140 HZ 0.09 -0.07 -0.08 -0.04 7.32 7.21 1r3nG1 LYS 141 H 0.08 0.46 -0.20 -0.55 8.42 8.21 1r3nG1 LYS 141 HA 0.20 0.08 0.49 -0.75 4.32 4.34 1r3nG1 LYS 141 HB2 0.15 0.08 0.15 -0.04 1.87 2.21 1r3nG1 LYS 141 HB3 0.06 0.05 0.18 -0.04 1.79 2.04 1r3nG1 LYS 141 HG2 0.06 -0.06 -0.09 -0.04 1.46 1.33 1r3nG1 LYS 141 HG3 0.10 -0.04 0.03 -0.04 1.46 1.51 1r3nG1 LYS 141 HD2 0.12 -0.00 0.12 -0.04 1.69 1.88 1r3nG1 LYS 141 HD3 0.06 -0.04 0.05 -0.04 1.68 1.71 1r3nG1 LYS 141 HE2 0.08 0.05 0.03 -0.04 2.99 3.11 1r3nG1 LYS 141 HE3 0.08 -0.10 0.04 -0.04 2.99 2.96 1r3nG1 ASP 142 H 0.07 0.43 -0.09 -0.55 8.40 8.27 1r3nG1 ASP 142 HA 0.05 0.01 0.38 -0.75 4.63 4.31 1r3nG1 ASP 142 HB2 0.05 0.07 0.24 -0.04 2.71 3.03 1r3nG1 ASP 142 HB3 0.05 -0.08 -0.03 -0.04 2.70 2.60 1r3nG1 ASN 143 H 0.13 0.47 -0.38 -0.55 8.53 8.20 1r3nG1 ASN 143 HA 0.08 0.10 0.82 -0.75 4.76 5.00 1r3nG1 ASN 143 HB2 0.14 0.12 0.08 -0.04 2.88 3.17 1r3nG1 ASN 143 HB3 0.11 -0.04 0.14 -0.04 2.79 2.96 1r3nG1 ASN 143 HD21 0.04 0.24 0.07 -0.04 7.03 7.33 1r3nG1 ASN 143 HD22 0.05 0.06 -0.04 -0.04 7.74 7.77 1r3nG1 ASN 144 H 0.11 0.40 -0.39 -0.55 8.53 8.11 1r3nG1 ASN 144 HA 0.10 0.08 0.32 -0.75 4.76 4.50 1r3nG1 ASN 144 HB2 0.04 -0.02 0.22 -0.04 2.88 3.09 1r3nG1 ASN 144 HB3 0.04 -0.05 0.13 -0.04 2.79 2.87 1r3nG1 ASN 144 HD21 0.04 -0.06 -0.12 -0.04 7.03 6.85 1r3nG1 ASN 144 HD22 0.04 0.01 -0.11 -0.04 7.74 7.65 1r3nG1 TYR 145 H 0.23 0.53 -0.12 -0.55 8.29 8.38 1r3nG1 TYR 145 HA -0.05 0.04 0.54 -0.75 4.56 4.33 1r3nG1 TYR 145 HB2 0.04 -0.01 -0.02 -0.04 3.06 3.03 1r3nG1 TYR 145 HB3 -0.13 -0.07 0.11 -0.04 2.98 2.85 1r3nG1 TYR 145 HD2 -0.46 0.01 -0.15 -0.04 7.15 6.51 1r3nG1 TYR 145 HE2 -0.07 -0.05 -0.08 -0.04 6.85 6.61 1r3nG1 VAL 146 H -0.34 0.17 0.13 -0.55 8.24 7.65 1r3nG1 VAL 146 HA -0.12 0.26 0.88 -0.75 4.13 4.40 1r3nG1 VAL 146 HB -0.15 0.01 -0.08 -0.04 2.12 1.86 1r3nG1 VAL 146 HG13 -0.07 0.03 -0.10 -0.04 0.97 0.78 1r3nG1 VAL 146 HG23 -0.16 0.00 0.07 -0.04 0.95 0.83 1r3nG1 PRO 147 HA -0.19 0.04 0.44 -0.51 4.44 4.22 1r3nG1 PRO 147 HB2 0.05 0.30 0.01 -0.04 2.28 2.61 1r3nG1 PRO 147 HB3 0.04 -0.05 0.07 -0.04 2.02 2.04 1r3nG1 PRO 147 HG2 0.11 0.03 -0.02 -0.04 2.03 2.11 1r3nG1 PRO 147 HG3 -0.85 0.01 -0.03 -0.04 2.03 1.12 1r3nG1 PRO 147 HD2 -0.02 0.20 0.14 -0.04 3.68 3.96 1r3nG1 PRO 147 HD3 -0.19 0.38 0.17 -0.04 3.65 3.97 1r3nG1 ASN 148 H -0.03 0.14 0.16 -0.55 8.53 8.25 1r3nG1 ASN 148 HA -0.20 0.10 0.49 -0.75 4.76 4.40 1r3nG1 ASN 148 HB2 0.05 0.10 0.14 -0.04 2.88 3.13 1r3nG1 ASN 148 HB3 -0.27 -0.02 0.05 -0.04 2.79 2.50 1r3nG1 ASN 148 HD21 -0.05 0.02 0.02 -0.04 7.03 6.98 1r3nG1 ASN 148 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1r3nG1 TYR 149 H 0.17 0.17 -0.02 -0.55 8.29 8.06 1r3nG1 TYR 149 HA 0.02 -0.10 0.78 -0.75 4.56 4.51 1r3nG1 TYR 149 HB2 0.08 0.03 0.01 -0.04 3.06 3.13 1r3nG1 TYR 149 HB3 0.07 0.15 0.08 -0.04 2.98 3.24 1r3nG1 TYR 149 HD2 0.02 -0.02 -0.17 -0.04 7.15 6.94 1r3nG1 TYR 149 HE2 -0.01 -0.02 -0.23 -0.04 6.85 6.56 1r3nG1 ASP 150 H 0.21 0.36 0.14 -0.55 8.40 8.56 1r3nG1 ASP 150 HA 0.14 0.14 0.49 -0.75 4.63 4.64 1r3nG1 ASP 150 HB2 0.15 0.15 -0.02 -0.04 2.71 2.95 1r3nG1 ASP 150 HB3 0.14 -0.02 -0.08 -0.04 2.70 2.70 1r3nG1 VAL 151 H 0.24 0.67 0.34 -0.55 8.24 8.93 1r3nG1 VAL 151 HA 0.20 0.20 0.94 -0.75 4.13 4.72 1r3nG1 VAL 151 HB 0.41 0.04 0.12 -0.04 2.12 2.64 1r3nG1 VAL 151 HG13 0.17 -0.01 -0.11 -0.04 0.97 0.98 1r3nG1 VAL 151 HG23 0.36 0.02 -0.09 -0.04 0.95 1.20 1r3nG1 CYS 152 H 0.14 0.63 0.25 -0.55 8.50 8.98 1r3nG1 CYS 152 HA 0.14 0.37 1.01 -0.75 4.58 5.34 1r3nG1 CYS 152 HB2 0.14 -0.02 -0.32 -0.04 2.97 2.73 1r3nG1 CYS 152 HB3 0.15 -0.01 -0.31 -0.04 2.97 2.76 1r3nG1 VAL 153 H 0.09 0.46 0.27 -0.55 8.24 8.51 1r3nG1 VAL 153 HA 0.04 0.45 1.14 -0.75 4.13 5.01 1r3nG1 VAL 153 HB 0.26 -0.07 0.11 -0.04 2.12 2.38 1r3nG1 VAL 153 HG13 0.11 0.00 0.02 -0.04 0.97 1.07 1r3nG1 VAL 153 HG23 0.07 0.02 -0.18 -0.04 0.95 0.82 1r3nG1 VAL 154 H -0.13 0.61 0.41 -0.55 8.24 8.59 1r3nG1 VAL 154 HA -0.59 0.47 1.11 -0.75 4.13 4.37 1r3nG1 VAL 154 HB -0.80 -0.16 -0.03 -0.04 2.12 1.09 1r3nG1 VAL 154 HG13 -2.45 -0.00 -0.20 -0.04 0.97 -1.72 1r3nG1 VAL 154 HG23 -0.50 0.03 -0.21 -0.04 0.95 0.23 1r3nG1 VAL 155 H -0.49 0.58 0.27 -0.55 8.24 8.05 1r3nG1 VAL 155 HA -0.24 0.17 0.83 -0.75 4.13 4.14 1r3nG1 VAL 155 HB -0.16 0.00 0.22 -0.04 2.12 2.14 1r3nG1 VAL 155 HG13 -0.11 -0.03 -0.09 -0.04 0.97 0.70 1r3nG1 VAL 155 HG23 -0.48 0.02 -0.14 -0.04 0.95 0.31 1r3nG1 TRP 156 H 0.03 0.64 0.21 -0.55 7.97 8.29 1r3nG1 TRP 156 HA -0.06 0.08 0.60 -0.75 4.62 4.49 1r3nG1 TRP 156 HB2 0.01 -0.07 -0.00 -0.04 3.23 3.13 1r3nG1 TRP 156 HB3 -0.01 -0.11 -0.07 -0.04 3.23 3.00 1r3nG1 TRP 156 HD1 0.01 0.03 -0.09 -0.04 7.22 7.13 1r3nG1 TRP 156 HE1 -0.26 0.04 -0.25 -0.04 10.20 9.70 1r3nG1 TRP 156 HE3 -0.10 -0.12 -0.30 -0.04 7.59 7.03 1r3nG1 TRP 156 HZ2 -1.00 0.06 -0.18 -0.04 7.44 6.28 1r3nG1 TRP 156 HZ3 -0.49 0.04 -0.15 -0.04 7.13 6.49 1r3nG1 TRP 156 HH2 -1.94 0.12 -0.16 -0.04 7.19 5.17 1r3nG1 PHE 157 H 0.38 0.13 0.05 -0.55 8.34 8.36 1r3nG1 PHE 157 HA 0.09 0.07 0.54 -0.75 4.62 4.56 1r3nG1 PHE 157 HB2 0.09 0.19 -0.08 -0.04 3.15 3.31 1r3nG1 PHE 157 HB3 0.14 -0.04 0.03 -0.04 3.06 3.15 1r3nG1 PHE 157 HD2 0.07 -0.03 -0.03 -0.04 7.28 7.24 1r3nG1 PHE 157 HE2 0.01 -0.05 -0.09 -0.04 7.38 7.21 1r3nG1 PHE 157 HZ -0.08 0.06 -0.13 -0.04 7.32 7.13 1r3nG1 ASN 158 H -0.40 0.14 0.21 -0.55 8.53 7.94 1r3nG1 ASN 158 HA -0.31 -0.07 0.45 -0.75 4.76 4.08 1r3nG1 ASN 158 HB2 -1.63 0.07 0.02 -0.04 2.88 1.30 1r3nG1 ASN 158 HB3 -0.68 0.10 -0.02 -0.04 2.79 2.15 1r3nG1 ASN 158 HD21 0.15 0.18 0.11 -0.04 7.03 7.43 1r3nG1 ASN 158 HD22 0.00 0.08 0.05 -0.04 7.74 7.84 1r3nG1 GLU 159 H -0.08 0.16 -0.02 -0.55 8.60 8.11 1r3nG1 GLU 159 HA -0.09 0.02 0.58 -0.75 4.29 4.04 1r3nG1 GLU 159 HB2 -0.05 0.03 0.01 -0.04 2.09 2.04 1r3nG1 GLU 159 HB3 -0.61 0.05 0.04 -0.04 1.99 1.43 1r3nG1 GLU 159 HG2 -0.13 -0.01 -0.01 -0.04 2.34 2.15 1r3nG1 GLU 159 HG3 -0.12 -0.07 -0.02 -0.04 2.34 2.10 1r3nG1 GLU 160 H -0.16 -0.02 -0.15 -0.55 8.60 7.73 1r3nG1 GLU 160 HA -0.15 0.17 0.15 -0.75 4.29 3.70 1r3nG1 GLU 160 HB2 -0.10 -0.09 -0.10 -0.04 2.09 1.76 1r3nG1 GLU 160 HB3 -0.14 0.08 -0.18 -0.04 1.99 1.72 1r3nG1 GLU 160 HG2 -0.19 -0.06 -0.18 -0.04 2.34 1.87 1r3nG1 GLU 160 HG3 -0.07 -0.06 -0.52 -0.04 2.34 1.65 1r3nG1 GLY 161 H -0.07 -0.07 -0.25 -0.55 8.43 7.50 1r3nG1 GLY 161 HA2 0.02 0.23 0.22 -0.51 4.01 3.97 1r3nG1 GLY 161 HA3 0.01 0.05 0.05 -0.51 4.01 3.61 1r3nG1 ALA 162 H -0.05 -0.16 -0.19 -0.55 8.40 7.45 1r3nG1 ALA 162 HA -0.05 0.26 0.61 -0.75 4.34 4.41 1r3nG1 ALA 162 HB3 -0.07 -0.02 0.04 -0.04 1.41 1.31 1r3nG1 ARG 163 H -0.12 -0.07 0.08 -0.55 8.46 7.80 1r3nG1 ARG 163 HA -0.22 0.12 0.50 -0.75 4.34 3.99 1r3nG1 ARG 163 HB2 -0.21 -0.06 0.09 -0.04 1.90 1.67 1r3nG1 ARG 163 HB3 -0.48 -0.05 0.07 -0.04 1.80 1.29 1r3nG1 ARG 163 HG2 -1.16 0.06 -0.15 -0.04 1.67 0.37 1r3nG1 ARG 163 HG3 -0.39 -0.03 0.05 -0.04 1.67 1.26 1r3nG1 ARG 163 HD2 -0.15 0.04 -0.06 -0.04 3.22 3.00 1r3nG1 ARG 163 HD3 -0.14 -0.12 -0.07 -0.04 3.22 2.84 1r3nG1 PHE 164 H -0.04 -0.07 -0.20 -0.55 8.34 7.48 1r3nG1 PHE 164 HA 0.05 0.34 0.67 -0.75 4.62 4.92 1r3nG1 PHE 164 HB2 0.03 -0.10 0.02 -0.04 3.15 3.06 1r3nG1 PHE 164 HB3 0.08 0.09 -0.13 -0.04 3.06 3.07 1r3nG1 PHE 164 HD2 0.06 -0.04 -0.28 -0.04 7.28 6.98 1r3nG1 PHE 164 HE2 0.19 0.12 -0.21 -0.04 7.38 7.44 1r3nG1 PHE 164 HZ 0.14 0.04 -0.14 -0.04 7.32 7.33 1r3nG1 ALA 165 H 0.15 0.27 -0.06 -0.55 8.40 8.21 1r3nG1 ALA 165 HA 0.06 0.23 0.07 -0.75 4.34 3.94 1r3nG1 ALA 165 HB3 0.07 0.01 0.11 -0.04 1.41 1.55 1r3nG1 ARG 166 H 0.10 0.68 -0.07 -0.55 8.46 8.62 1r3nG1 ARG 166 HA 0.07 0.10 0.57 -0.75 4.34 4.33 1r3nG1 ARG 166 HB2 0.09 0.07 -0.23 -0.04 1.90 1.78 1r3nG1 ARG 166 HB3 0.09 -0.11 -0.06 -0.04 1.80 1.68 1r3nG1 ARG 166 HG2 0.06 -0.08 -0.14 -0.04 1.67 1.47 1r3nG1 ARG 166 HG3 0.05 0.17 -0.24 -0.04 1.67 1.61 1r3nG1 ARG 166 HD2 0.06 0.03 0.04 -0.04 3.22 3.30 1r3nG1 ARG 166 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.19 1r3nG1 SER 167 H 0.05 0.16 0.01 -0.55 8.46 8.13 1r3nG1 SER 167 HA -0.02 -0.01 0.30 -0.75 4.49 4.01 1r3nG1 SER 167 HB2 0.04 0.02 0.03 -0.04 3.95 4.00 1r3nG1 SER 167 HB3 0.01 -0.02 -0.09 -0.04 3.93 3.79 1r3nG1 CYS 168 H -0.06 0.35 0.26 -0.55 8.50 8.50 1r3nG1 CYS 168 HA -0.05 -0.15 0.29 -0.75 4.58 3.92 1r3nG1 CYS 168 HB2 -0.03 0.25 -0.27 -0.04 2.97 2.88 1r3nG1 CYS 168 HB3 -0.08 -0.13 0.07 -0.04 2.97 2.79 1r3nG1 THR 169 H -0.02 0.48 -0.05 -0.55 8.28 8.14 1r3nG1 THR 169 HA 0.08 0.12 0.18 -0.75 4.39 4.02 1r3nG1 THR 169 HB 0.13 -0.06 -0.05 -0.04 4.32 4.31 1r3nG1 THR 169 HG23 0.12 0.00 -0.07 -0.04 1.22 1.24 1r3nG1 GLY 170 H 0.15 0.56 -0.09 -0.55 8.43 8.50 1r3nG1 GLY 170 HA2 0.36 0.10 0.31 -0.51 4.01 4.26 1r3nG1 GLY 170 HA3 0.40 -0.12 0.30 -0.51 4.01 4.07 1r3nG1 SER 171 H 0.08 0.08 -0.24 -0.55 8.46 7.84 1r3nG1 SER 171 HA -0.00 0.10 0.42 -0.75 4.49 4.26 1r3nG1 SER 171 HB2 -0.83 0.11 -0.01 -0.04 3.95 3.18 1r3nG1 SER 171 HB3 -1.51 -0.08 -0.00 -0.04 3.93 2.30 1r3nG1 SER 172 H 0.06 0.43 -0.35 -0.55 8.46 8.05 1r3nG1 SER 172 HA 0.06 0.08 0.48 -0.75 4.49 4.36 1r3nG1 SER 172 HB2 0.06 0.12 0.09 -0.04 3.95 4.18 1r3nG1 SER 172 HB3 0.06 -0.09 -0.12 -0.04 3.93 3.73 1r3nG1 VAL 173 H 0.17 0.43 -0.19 -0.55 8.24 8.10 1r3nG1 VAL 173 HA 0.07 0.34 0.61 -0.75 4.13 4.39 1r3nG1 VAL 173 HB 0.20 0.02 0.16 -0.04 2.12 2.45 1r3nG1 VAL 173 HG13 0.04 0.01 -0.07 -0.04 0.97 0.91 1r3nG1 VAL 173 HG23 0.08 0.07 -0.07 -0.04 0.95 0.99 1r3nG1 TRP 174 H 0.43 0.37 -0.10 -0.55 7.97 8.13 1r3nG1 TRP 174 HA 0.06 0.01 0.10 -0.75 4.62 4.03 1r3nG1 TRP 174 HB2 0.42 -0.03 0.02 -0.04 3.23 3.59 1r3nG1 TRP 174 HB3 0.28 0.08 0.02 -0.04 3.23 3.58 1r3nG1 TRP 174 HD1 0.33 -0.11 -0.14 -0.04 7.22 7.27 1r3nG1 TRP 174 HE1 0.21 0.40 -0.07 -0.04 10.20 10.70 1r3nG1 TRP 174 HE3 0.13 0.11 -0.35 -0.04 7.59 7.44 1r3nG1 TRP 174 HZ2 0.28 0.06 -0.01 -0.04 7.44 7.73 1r3nG1 TRP 174 HZ3 0.15 0.04 -0.10 -0.04 7.13 7.19 1r3nG1 TRP 174 HH2 0.24 0.06 -0.09 -0.04 7.19 7.36 1r3nG1 SER 175 H 0.29 0.20 -0.64 -0.55 8.46 7.76 1r3nG1 SER 175 HA 0.22 0.09 0.46 -0.75 4.49 4.51 1r3nG1 SER 175 HB2 0.22 0.29 0.17 -0.04 3.95 4.58 1r3nG1 SER 175 HB3 0.13 -0.11 0.01 -0.04 3.93 3.92 1r3nG1 HIS 176 H -0.02 0.38 -0.43 -0.55 8.41 7.80 1r3nG1 HIS 176 HA 0.07 0.04 0.29 -0.75 4.63 4.27 1r3nG1 HIS 176 HB2 0.18 0.27 -0.00 -0.04 3.26 3.67 1r3nG1 HIS 176 HB3 0.08 -0.06 0.21 -0.04 3.20 3.39 1r3nG1 HIS 176 HD2 0.06 0.03 -0.08 -0.04 6.97 6.94 1r3nG1 HIS 176 HE1 -0.07 -0.06 0.02 -0.04 7.75 7.60 1r3nG1 ASP 177 H 0.11 0.38 -0.10 -0.55 8.40 8.25 1r3nG1 ASP 177 HA 0.07 0.16 0.72 -0.75 4.63 4.83 1r3nG1 ASP 177 HB2 0.05 -0.06 -0.01 -0.04 2.71 2.65 1r3nG1 ASP 177 HB3 0.03 -0.03 0.06 -0.04 2.70 2.72 1r3nG1 LEU 178 H 0.08 0.35 -0.10 -0.55 8.37 8.16 1r3nG1 LEU 178 HA 0.05 0.12 0.71 -0.75 4.35 4.47 1r3nG1 LEU 178 HB2 0.05 0.05 -0.29 -0.04 1.64 1.40 1r3nG1 LEU 178 HB3 0.06 -0.06 -0.19 -0.04 1.64 1.42 1r3nG1 LEU 178 HG 0.04 -0.01 -0.10 -0.04 1.64 1.53 1r3nG1 LEU 178 HD13 0.05 0.02 -0.05 -0.04 0.93 0.90 1r3nG1 LEU 178 HD23 0.07 -0.00 -0.13 -0.04 0.89 0.78 1r3nG1 SER 179 H 0.03 0.15 0.06 -0.55 8.46 8.16 1r3nG1 SER 179 HA 0.04 0.17 0.52 -0.75 4.49 4.46 1r3nG1 SER 179 HB2 -0.00 -0.02 0.12 -0.04 3.95 4.01 1r3nG1 SER 179 HB3 0.02 0.17 0.11 -0.04 3.93 4.19 1r3nG1 LEU 180 H -0.05 0.24 0.20 -0.55 8.37 8.22 1r3nG1 LEU 180 HA -0.19 0.09 0.45 -0.75 4.35 3.96 1r3nG1 LEU 180 HB2 -0.12 0.09 0.16 -0.04 1.64 1.73 1r3nG1 LEU 180 HB3 -0.16 -0.02 0.14 -0.04 1.64 1.56 1r3nG1 LEU 180 HG -0.91 0.00 -0.17 -0.04 1.64 0.52 1r3nG1 LEU 180 HD13 -0.33 0.01 -0.06 -0.04 0.93 0.51 1r3nG1 LEU 180 HD23 -0.08 0.02 -0.01 -0.04 0.89 0.77 1r3nG1 GLU 181 H -0.10 0.08 -0.19 -0.55 8.60 7.85 1r3nG1 GLU 181 HA -0.08 0.10 0.31 -0.75 4.29 3.88 1r3nG1 GLU 181 HB2 -0.01 0.03 -0.06 -0.04 2.09 2.00 1r3nG1 GLU 181 HB3 -0.01 0.08 0.01 -0.04 1.99 2.03 1r3nG1 GLU 181 HG2 -0.03 0.08 0.02 -0.04 2.34 2.37 1r3nG1 GLU 181 HG3 -0.06 -0.18 0.09 -0.04 2.34 2.16 1r3nG1 GLU 182 H -0.02 0.06 -0.30 -0.55 8.60 7.80 1r3nG1 GLU 182 HA 0.04 0.11 0.43 -0.75 4.29 4.11 1r3nG1 GLU 182 HB2 0.02 -0.01 0.05 -0.04 2.09 2.12 1r3nG1 GLU 182 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 1r3nG1 GLU 182 HG2 0.04 0.02 -0.14 -0.04 2.34 2.22 1r3nG1 GLU 182 HG3 0.05 -0.00 -0.10 -0.04 2.34 2.25 1r3nG1 ALA 183 H -0.00 0.46 -0.19 -0.55 8.40 8.12 1r3nG1 ALA 183 HA 0.07 0.03 0.38 -0.75 4.34 4.06 1r3nG1 ALA 183 HB3 0.04 0.04 0.03 -0.04 1.41 1.47 1r3nG1 TYR 184 H 0.04 0.60 -0.14 -0.55 8.29 8.24 1r3nG1 TYR 184 HA 0.03 -0.09 0.34 -0.75 4.56 4.09 1r3nG1 TYR 184 HB2 -0.03 0.15 0.12 -0.04 3.06 3.26 1r3nG1 TYR 184 HB3 -0.06 -0.05 -0.03 -0.04 2.98 2.81 1r3nG1 TYR 184 HD2 -0.09 -0.06 -0.06 -0.04 7.15 6.90 1r3nG1 TYR 184 HE2 -0.00 0.04 -0.01 -0.04 6.85 6.84 1r3nG1 GLY 185 H 0.12 0.34 -0.48 -0.55 8.43 7.86 1r3nG1 GLY 185 HA2 0.09 0.02 0.51 -0.51 4.01 4.13 1r3nG1 GLY 185 HA3 0.08 0.03 0.30 -0.51 4.01 3.91 1r3nG1 LEU 186 H 0.09 0.38 -0.28 -0.55 8.37 8.01 1r3nG1 LEU 186 HA 0.12 0.07 0.59 -0.75 4.35 4.37 1r3nG1 LEU 186 HB2 0.05 0.01 0.12 -0.04 1.64 1.78 1r3nG1 LEU 186 HB3 0.20 -0.06 -0.06 -0.04 1.64 1.68 1r3nG1 LEU 186 HG 0.08 0.26 0.04 -0.04 1.64 1.98 1r3nG1 LEU 186 HD13 0.09 -0.03 -0.07 -0.04 0.93 0.88 1r3nG1 LEU 186 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.84 1r3nG1 MET 187 H 0.16 0.13 0.19 -0.55 8.47 8.40 1r3nG1 MET 187 HA 0.23 0.27 0.73 -0.75 4.52 5.00 1r3nG1 MET 187 HB2 0.10 -0.01 0.07 -0.04 2.15 2.27 1r3nG1 MET 187 HB3 0.10 0.03 -0.00 -0.04 2.03 2.12 1r3nG1 MET 187 HG2 0.10 0.09 -0.04 -0.04 2.63 2.73 1r3nG1 MET 187 HG3 0.08 -0.00 -0.03 -0.04 2.56 2.56 1r3nG1 MET 187 HE3 0.06 0.01 -0.07 -0.04 2.10 2.06 1r3nG1 SER 188 H 0.19 0.18 0.27 -0.55 8.46 8.55 1r3nG1 SER 188 HA -0.19 0.31 0.55 -0.75 4.49 4.41 1r3nG1 SER 188 HB2 -0.13 0.01 0.01 -0.04 3.95 3.79 1r3nG1 SER 188 HB3 -0.24 -0.05 0.07 -0.04 3.93 3.68 1r3nG1 VAL 189 H -0.13 0.18 0.19 -0.55 8.24 7.94 1r3nG1 VAL 189 HA -0.01 0.16 0.52 -0.75 4.13 4.05 1r3nG1 VAL 189 HB -0.05 -0.05 0.20 -0.04 2.12 2.18 1r3nG1 VAL 189 HG13 -0.01 -0.01 0.08 -0.04 0.97 0.99 1r3nG1 VAL 189 HG23 -0.04 0.08 0.01 -0.04 0.95 0.96 1r3nG1 GLY 190 H -0.03 0.10 0.10 -0.55 8.43 8.06 1r3nG1 GLY 190 HA2 -0.01 0.01 0.31 -0.51 4.01 3.82 1r3nG1 GLY 190 HA3 -0.02 -0.00 0.35 -0.51 4.01 3.83 1r3nG1 GLU 191 H -0.01 0.19 0.04 -0.55 8.60 8.28 1r3nG1 GLU 191 HA -0.01 -0.03 0.53 -0.75 4.29 4.03 1r3nG1 GLU 191 HB2 -0.03 0.15 -0.49 -0.04 2.09 1.68 1r3nG1 GLU 191 HB3 -0.01 -0.04 -0.14 -0.04 1.99 1.76 1r3nG1 GLU 191 HG2 -0.01 -0.06 0.01 -0.04 2.34 2.24 1r3nG1 GLU 191 HG3 -0.02 0.19 0.12 -0.04 2.34 2.59 1r3nG1 ASP 192 H 0.00 0.13 0.10 -0.55 8.40 8.08 1r3nG1 ASP 192 HA 0.01 0.03 0.22 -0.75 4.63 4.14 1r3nG1 ASP 192 HB2 0.01 -0.03 0.12 -0.04 2.71 2.77 1r3nG1 ASP 192 HB3 0.01 0.05 0.02 -0.04 2.70 2.74 1r3nG1 LYS 193 H 0.01 0.01 -0.47 -0.55 8.42 7.41 1r3nG1 LYS 193 HA 0.02 0.20 0.91 -0.75 4.32 4.70 1r3nG1 LYS 193 HB2 0.02 -0.08 -0.07 -0.04 1.87 1.70 1r3nG1 LYS 193 HB3 0.02 -0.05 0.14 -0.04 1.79 1.86 1r3nG1 LYS 193 HG2 0.03 0.11 0.01 -0.04 1.46 1.56 1r3nG1 LYS 193 HG3 0.02 -0.04 0.00 -0.04 1.46 1.40 1r3nG1 LYS 193 HD2 0.03 -0.06 0.01 -0.04 1.69 1.63 1r3nG1 LYS 193 HD3 0.03 0.07 -0.06 -0.04 1.68 1.68 1r3nG1 LYS 193 HE2 0.02 0.00 -0.00 -0.04 2.99 2.97 1r3nG1 LYS 193 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 1r3nG1 PRO 194 HA 0.04 0.01 0.30 -0.51 4.44 4.28 1r3nG1 PRO 194 HB2 0.06 -0.06 -0.02 -0.04 2.28 2.22 1r3nG1 PRO 194 HB3 0.05 0.18 0.11 -0.04 2.02 2.32 1r3nG1 PRO 194 HG2 0.03 -0.03 0.05 -0.04 2.03 2.04 1r3nG1 PRO 194 HG3 0.02 0.15 0.02 -0.04 2.03 2.18 1r3nG1 PRO 194 HD2 0.03 0.03 0.18 -0.04 3.68 3.87 1r3nG1 PRO 194 HD3 0.02 0.36 0.01 -0.04 3.65 4.00 1r3nG1 GLU 195 H 0.11 0.11 0.29 -0.55 8.60 8.56 1r3nG1 GLU 195 HA 0.09 0.12 0.60 -0.75 4.29 4.34 1r3nG1 GLU 195 HB2 0.08 -0.03 0.14 -0.04 2.09 2.24 1r3nG1 GLU 195 HB3 0.08 0.13 -0.18 -0.04 1.99 1.98 1r3nG1 GLU 195 HG2 0.22 -0.09 -0.17 -0.04 2.34 2.26 1r3nG1 GLU 195 HG3 0.13 0.08 -0.15 -0.04 2.34 2.37 1r3nG1 SER 196 H 0.11 0.10 0.16 -0.55 8.46 8.28 1r3nG1 SER 196 HA 0.15 0.50 0.61 -0.75 4.49 5.00 1r3nG1 SER 196 HB2 0.11 0.56 0.34 -0.04 3.95 4.91 1r3nG1 SER 196 HB3 0.10 0.04 0.11 -0.04 3.93 4.15 1r3nG1 VAL 197 H -0.04 0.49 0.22 -0.55 8.24 8.36 1r3nG1 VAL 197 HA -0.29 0.00 0.46 -0.75 4.13 3.55 1r3nG1 VAL 197 HB -0.46 -0.11 0.04 -0.04 2.12 1.55 1r3nG1 VAL 197 HG13 -0.60 0.02 0.08 -0.04 0.97 0.43 1r3nG1 VAL 197 HG23 0.08 -0.04 -0.25 -0.04 0.95 0.70 1r3nG1 TYR 198 H 0.07 0.42 -0.08 -0.55 8.29 8.16 1r3nG1 TYR 198 HA -0.40 0.08 0.46 -0.75 4.56 3.95 1r3nG1 TYR 198 HB2 -0.51 0.00 0.13 -0.04 3.06 2.64 1r3nG1 TYR 198 HB3 -0.18 -0.01 0.08 -0.04 2.98 2.84 1r3nG1 TYR 198 HD2 -0.72 0.00 -0.03 -0.04 7.15 6.36 1r3nG1 TYR 198 HE2 -0.16 0.03 -0.03 -0.04 6.85 6.65 1r3nG1 ASP 199 H 0.04 0.14 -0.18 -0.55 8.40 7.86 1r3nG1 ASP 199 HA -0.16 0.05 0.41 -0.75 4.63 4.18 1r3nG1 ASP 199 HB2 0.06 -0.02 0.19 -0.04 2.71 2.90 1r3nG1 ASP 199 HB3 0.03 0.04 0.01 -0.04 2.70 2.74 1r3nG1 SER 200 H 0.03 0.41 -0.25 -0.55 8.46 8.11 1r3nG1 SER 200 HA 0.06 0.06 0.41 -0.75 4.49 4.27 1r3nG1 SER 200 HB2 0.18 -0.05 0.03 -0.04 3.95 4.07 1r3nG1 SER 200 HB3 0.23 0.11 0.07 -0.04 3.93 4.30 1r3nG1 LEU 201 H -0.11 0.60 -0.09 -0.55 8.37 8.22 1r3nG1 LEU 201 HA -0.04 -0.01 0.33 -0.75 4.35 3.87 1r3nG1 LEU 201 HB2 -0.20 0.11 0.00 -0.04 1.64 1.51 1r3nG1 LEU 201 HB3 -0.11 -0.03 -0.31 -0.04 1.64 1.15 1r3nG1 LEU 201 HG -0.30 0.22 0.05 -0.04 1.64 1.58 1r3nG1 LEU 201 HD13 -0.33 -0.01 -0.20 -0.04 0.93 0.35 1r3nG1 LEU 201 HD23 -0.72 -0.04 -0.08 -0.04 0.89 0.01 1r3nG1 LYS 202 H -0.24 0.49 -0.27 -0.55 8.42 7.84 1r3nG1 LYS 202 HA -0.16 0.01 0.56 -0.75 4.32 3.97 1r3nG1 LYS 202 HB2 -0.53 0.08 0.11 -0.04 1.87 1.48 1r3nG1 LYS 202 HB3 -0.23 0.10 0.11 -0.04 1.79 1.73 1r3nG1 LYS 202 HG2 -0.13 0.01 -0.06 -0.04 1.46 1.23 1r3nG1 LYS 202 HG3 -0.21 -0.01 0.04 -0.04 1.46 1.23 1r3nG1 LYS 202 HD2 -0.10 -0.01 -0.03 -0.04 1.69 1.52 1r3nG1 LYS 202 HD3 -0.24 -0.02 -0.02 -0.04 1.68 1.35 1r3nG1 LYS 202 HE2 -0.09 -0.04 -0.02 -0.04 2.99 2.81 1r3nG1 LYS 202 HE3 -0.20 0.04 0.02 -0.04 2.99 2.82 1r3nG1 ASN 203 H -0.06 0.41 -0.16 -0.55 8.53 8.17 1r3nG1 ASN 203 HA -0.02 0.05 0.38 -0.75 4.76 4.41 1r3nG1 ASN 203 HB2 -0.00 0.19 0.21 -0.04 2.88 3.23 1r3nG1 ASN 203 HB3 0.02 -0.02 -0.02 -0.04 2.79 2.73 1r3nG1 ASN 203 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 1r3nG1 ASN 203 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.64 1r3nG1 ILE 204 H 0.03 0.22 -0.36 -0.55 8.25 7.60 1r3nG1 ILE 204 HA 0.08 0.18 0.79 -0.75 4.18 4.48 1r3nG1 ILE 204 HB 0.17 -0.08 0.09 -0.04 1.89 2.03 1r3nG1 ILE 204 HG12 0.07 0.35 -0.01 -0.04 1.49 1.86 1r3nG1 ILE 204 HG13 0.15 0.02 -0.08 -0.04 1.21 1.26 1r3nG1 ILE 204 HG23 0.07 0.02 -0.20 -0.04 0.93 0.78 1r3nG1 ILE 204 HD13 0.01 -0.05 -0.12 -0.04 0.88 0.68 1r3nG1 GLY 205 H 0.01 0.23 -0.45 -0.55 8.43 7.66 1r3nG1 GLY 205 HA2 -0.06 0.06 0.33 -0.51 4.01 3.82 1r3nG1 GLY 205 HA3 -0.08 0.05 0.41 -0.51 4.01 3.89 1r3nG1 TYR 206 H 0.09 0.68 0.03 -0.55 8.29 8.54 1r3nG1 TYR 206 HA -0.01 0.25 0.81 -0.75 4.56 4.86 1r3nG1 TYR 206 HB2 -0.04 -0.06 -0.03 -0.04 3.06 2.89 1r3nG1 TYR 206 HB3 -0.03 -0.09 0.14 -0.04 2.98 2.95 1r3nG1 TYR 206 HD2 0.02 0.00 -0.24 -0.04 7.15 6.89 1r3nG1 TYR 206 HE2 0.04 0.03 -0.07 -0.04 6.85 6.81 1r3nG1 ILE 207 H -0.05 0.16 -0.27 -0.55 8.25 7.55 1r3nG1 ILE 207 HA 0.04 0.13 0.70 -0.75 4.18 4.30 1r3nG1 ILE 207 HB -0.11 -0.03 0.00 -0.04 1.89 1.71 1r3nG1 ILE 207 HG12 0.04 -0.05 -0.03 -0.04 1.49 1.40 1r3nG1 ILE 207 HG13 0.07 0.14 -0.28 -0.04 1.21 1.10 1r3nG1 ILE 207 HG23 -0.14 0.00 -0.03 -0.04 0.93 0.72 1r3nG1 ILE 207 HD13 0.24 0.03 0.04 -0.04 0.88 1.15 1r3nG1 GLY 208 H 0.09 0.29 -0.24 -0.55 8.43 8.02 1r3nG1 GLY 208 HA2 0.01 0.10 0.32 -0.51 4.01 3.93 1r3nG1 GLY 208 HA3 0.07 0.11 -0.19 -0.51 4.01 3.48 1r3nG1 ASP 209 H 0.03 0.14 0.21 -0.55 8.40 8.23 1r3nG1 ASP 209 HA 0.04 0.15 0.59 -0.75 4.63 4.66 1r3nG1 ASP 209 HB2 0.01 -0.02 0.13 -0.04 2.71 2.79 1r3nG1 ASP 209 HB3 0.01 -0.00 -0.03 -0.04 2.70 2.63 1r3nG1 THR 210 H 0.04 0.24 0.13 -0.55 8.28 8.14 1r3nG1 THR 210 HA 0.00 0.17 0.55 -0.75 4.39 4.37 1r3nG1 THR 210 HB -0.03 0.05 0.04 -0.04 4.32 4.35 1r3nG1 THR 210 HG23 0.02 -0.02 -0.25 -0.04 1.22 0.93 1r3nG1 PRO 211 HA 0.03 0.03 0.52 -0.51 4.44 4.51 1r3nG1 PRO 211 HB2 -0.02 -0.06 0.00 -0.04 2.28 2.16 1r3nG1 PRO 211 HB3 -0.01 0.03 0.05 -0.04 2.02 2.06 1r3nG1 PRO 211 HG2 -0.02 0.07 0.05 -0.04 2.03 2.09 1r3nG1 PRO 211 HG3 -0.00 0.11 0.08 -0.04 2.03 2.17 1r3nG1 PRO 211 HD2 -0.02 0.10 0.13 -0.04 3.68 3.85 1r3nG1 PRO 211 HD3 -0.01 0.19 0.24 -0.04 3.65 4.03 1r3nG1 ALA 212 H 0.05 0.16 0.11 -0.55 8.40 8.17 1r3nG1 ALA 212 HA 0.25 0.15 0.60 -0.75 4.34 4.59 1r3nG1 ALA 212 HB3 0.15 -0.05 0.12 -0.04 1.41 1.58 1r3nG1 SER 213 H 0.02 0.48 0.01 -0.55 8.46 8.42 1r3nG1 SER 213 HA -0.45 0.27 0.72 -0.75 4.49 4.28 1r3nG1 SER 213 HB2 -0.14 0.14 -0.17 -0.04 3.95 3.73 1r3nG1 SER 213 HB3 -0.12 -0.07 -0.13 -0.04 3.93 3.57 1r3nG1 TYR 214 H -0.71 0.59 0.24 -0.55 8.29 7.85 1r3nG1 TYR 214 HA -1.26 0.16 0.35 -0.75 4.56 3.05 1r3nG1 TYR 214 HB2 -1.32 -0.01 0.04 -0.04 3.06 1.73 1r3nG1 TYR 214 HB3 -1.69 0.19 0.10 -0.04 2.98 1.54 1r3nG1 TYR 214 HD2 -0.34 0.06 -0.09 -0.04 7.15 6.74 1r3nG1 TYR 214 HE2 -0.21 0.02 -0.06 -0.04 6.85 6.56 1r3nG1 LYS 215 H -0.74 -0.02 -0.34 -0.55 8.42 6.76 1r3nG1 LYS 215 HA -0.52 0.17 0.45 -0.75 4.32 3.67 1r3nG1 LYS 215 HB2 -0.32 -0.07 -0.04 -0.04 1.87 1.40 1r3nG1 LYS 215 HB3 -0.32 0.04 -0.01 -0.04 1.79 1.45 1r3nG1 LYS 215 HG2 -1.82 -0.04 -0.05 -0.04 1.46 -0.49 1r3nG1 LYS 215 HG3 -0.50 -0.01 -0.01 -0.04 1.46 0.89 1r3nG1 LYS 215 HD2 -0.37 0.03 -0.00 -0.04 1.69 1.31 1r3nG1 LYS 215 HD3 -0.58 0.05 -0.04 -0.04 1.68 1.07 1r3nG1 LYS 215 HE2 -0.21 -0.02 -0.02 -0.04 2.99 2.70 1r3nG1 LYS 215 HE3 -0.14 0.02 -0.01 -0.04 2.99 2.82 1r3nG1 GLU 216 H -0.23 0.03 -0.33 -0.55 8.60 7.53 1r3nG1 GLU 216 HA -0.09 0.18 0.68 -0.75 4.29 4.31 1r3nG1 GLU 216 HB2 -0.09 -0.12 0.02 -0.04 2.09 1.86 1r3nG1 GLU 216 HB3 -0.06 0.05 -0.04 -0.04 1.99 1.90 1r3nG1 GLU 216 HG2 -0.04 -0.03 -0.01 -0.04 2.34 2.22 1r3nG1 GLU 216 HG3 -0.05 0.06 0.02 -0.04 2.34 2.33 1r3nG1 ASN 217 H -0.07 0.50 0.08 -0.55 8.53 8.50 1r3nG1 ASN 217 HA -0.04 0.13 0.80 -0.75 4.76 4.90 1r3nG1 ASN 217 HB2 -0.06 0.07 0.09 -0.04 2.88 2.94 1r3nG1 ASN 217 HB3 0.10 -0.07 0.17 -0.04 2.79 2.95 1r3nG1 ASN 217 HD21 -1.86 -0.03 -0.15 -0.04 7.03 4.96 1r3nG1 ASN 217 HD22 -1.31 -0.08 -0.12 -0.04 7.74 6.20 1r3nG1 GLU 218 H 0.04 0.19 -0.07 -0.55 8.60 8.22 1r3nG1 GLU 218 HA 0.28 0.15 0.38 -0.75 4.29 4.34 1r3nG1 GLU 218 HB2 0.09 -0.09 -0.04 -0.04 2.09 2.02 1r3nG1 GLU 218 HB3 0.13 0.08 0.03 -0.04 1.99 2.19 1r3nG1 GLU 218 HG2 -0.02 -0.08 -0.60 -0.04 2.34 1.60 1r3nG1 GLU 218 HG3 0.01 -0.01 -0.13 -0.04 2.34 2.18 1r3nG1 ILE 219 H 0.45 0.22 0.17 -0.55 8.25 8.55 1r3nG1 ILE 219 HA 0.21 0.18 0.61 -0.75 4.18 4.43 1r3nG1 ILE 219 HB 0.21 0.05 0.12 -0.04 1.89 2.23 1r3nG1 ILE 219 HG12 0.69 -0.00 -0.05 -0.04 1.49 2.09 1r3nG1 ILE 219 HG13 0.38 0.03 -0.24 -0.04 1.21 1.34 1r3nG1 ILE 219 HG23 0.27 -0.01 -0.21 -0.04 0.93 0.95 1r3nG1 ILE 219 HD13 0.00 -0.01 -0.16 -0.04 0.88 0.67 1r3nG1 ASP 220 H 0.18 0.72 0.13 -0.55 8.40 8.88 1r3nG1 ASP 220 HA 0.17 0.18 0.80 -0.75 4.63 5.02 1r3nG1 ASP 220 HB2 0.15 0.14 -0.15 -0.04 2.71 2.81 1r3nG1 ASP 220 HB3 0.27 -0.06 -0.06 -0.04 2.70 2.80 1r3nG1 ALA 221 H 0.13 0.14 0.28 -0.55 8.40 8.41 1r3nG1 ALA 221 HA 0.02 0.28 0.57 -0.75 4.34 4.46 1r3nG1 ALA 221 HB3 -0.42 -0.01 0.00 -0.04 1.41 0.93 1r3nG1 HIS 222 H 0.02 0.53 0.28 -0.55 8.41 8.69 1r3nG1 HIS 222 HA 0.10 0.30 0.83 -0.75 4.63 5.11 1r3nG1 HIS 222 HB2 0.08 0.06 -0.24 -0.04 3.26 3.12 1r3nG1 HIS 222 HB3 -0.02 -0.04 -0.01 -0.04 3.20 3.09 1r3nG1 HIS 222 HD2 0.11 0.07 -0.30 -0.04 6.97 6.80 1r3nG1 HIS 222 HE1 0.08 -0.19 -0.31 -0.04 7.75 7.29 1r3nG1 PHE 223 H 0.27 0.68 0.34 -0.55 8.34 9.08 1r3nG1 PHE 223 HA -0.31 0.25 1.03 -0.75 4.62 4.84 1r3nG1 PHE 223 HB2 -0.07 0.09 0.18 -0.04 3.15 3.31 1r3nG1 PHE 223 HB3 -0.12 -0.05 -0.05 -0.04 3.06 2.80 1r3nG1 PHE 223 HD2 -0.15 -0.04 -0.23 -0.04 7.28 6.82 1r3nG1 PHE 223 HE2 -0.25 -0.00 -0.15 -0.04 7.38 6.94 1r3nG1 PHE 223 HZ -0.03 -0.00 -0.05 -0.04 7.32 7.19 1r3nG1 GLU 224 H -0.37 0.52 0.38 -0.55 8.60 8.58 1r3nG1 GLU 224 HA -0.06 0.19 1.13 -0.75 4.29 4.79 1r3nG1 GLU 224 HB2 -0.34 0.01 -0.02 -0.04 2.09 1.69 1r3nG1 GLU 224 HB3 -0.33 -0.06 0.14 -0.04 1.99 1.69 1r3nG1 GLU 224 HG2 -0.04 -0.08 -0.24 -0.04 2.34 1.95 1r3nG1 GLU 224 HG3 0.07 0.16 0.15 -0.04 2.34 2.69 1r3nG1 LEU 225 H 0.02 0.20 0.18 -0.55 8.37 8.23 1r3nG1 LEU 225 HA -0.01 0.24 0.99 -0.75 4.35 4.82 1r3nG1 LEU 225 HB2 0.05 0.05 0.03 -0.04 1.64 1.73 1r3nG1 LEU 225 HB3 0.05 -0.05 0.07 -0.04 1.64 1.67 1r3nG1 LEU 225 HG 0.06 -0.06 -0.31 -0.04 1.64 1.28 1r3nG1 LEU 225 HD13 0.04 0.06 -0.07 -0.04 0.93 0.92 1r3nG1 LEU 225 HD23 0.09 0.01 -0.26 -0.04 0.89 0.68 1r3nG1 HIS 226 H 0.14 0.80 0.34 -0.55 8.41 9.14 1r3nG1 HIS 226 HA 0.12 -0.04 0.74 -0.75 4.63 4.70 1r3nG1 HIS 226 HB2 0.02 -0.02 -0.29 -0.04 3.26 2.92 1r3nG1 HIS 226 HB3 0.30 0.11 -0.07 -0.04 3.20 3.50 1r3nG1 HIS 226 HD2 0.25 0.02 0.18 -0.04 6.97 7.37 1r3nG1 HIS 226 HE1 0.27 0.01 0.02 -0.04 7.75 8.01 1r3nG1 ILE 227 H -0.30 0.01 0.12 -0.55 8.25 7.53 1r3nG1 ILE 227 HA 0.05 0.15 0.67 -0.75 4.18 4.30 1r3nG1 ILE 227 HB -0.07 -0.04 0.03 -0.04 1.89 1.77 1r3nG1 ILE 227 HG12 -0.08 -0.06 -0.05 -0.04 1.49 1.26 1r3nG1 ILE 227 HG13 -0.07 0.10 -0.04 -0.04 1.21 1.16 1r3nG1 ILE 227 HG23 0.02 -0.09 -0.12 -0.04 0.93 0.70 1r3nG1 ILE 227 HD13 -0.16 0.01 -0.06 -0.04 0.88 0.64 1r3nG1 GLU 228 H -0.11 0.49 0.20 -0.55 8.60 8.63 1r3nG1 GLU 228 HA -1.45 0.12 0.32 -0.75 4.29 2.52 1r3nG1 GLU 228 HB2 -0.21 0.22 0.09 -0.04 2.09 2.15 1r3nG1 GLU 228 HB3 -0.23 -0.08 0.08 -0.04 1.99 1.73 1r3nG1 GLU 228 HG2 -0.79 0.06 0.03 -0.04 2.34 1.60 1r3nG1 GLU 228 HG3 -0.24 0.03 -0.11 -0.04 2.34 1.98 1r3nG1 GLN 229 H -0.10 0.02 -0.24 -0.55 8.47 7.61 1r3nG1 GLN 229 HA -0.07 0.02 0.07 -0.75 4.36 3.63 1r3nG1 GLN 229 HB2 -0.09 0.16 0.15 -0.04 2.15 2.33 1r3nG1 GLN 229 HB3 -0.13 -0.02 0.10 -0.04 2.02 1.94 1r3nG1 GLN 229 HG2 0.12 -0.14 -0.20 -0.04 2.40 2.14 1r3nG1 GLN 229 HG3 0.14 0.21 -0.47 -0.04 2.39 2.23 1r3nG1 GLN 229 HE21 0.05 -0.00 -0.00 -0.04 6.97 6.97 1r3nG1 GLN 229 HE22 0.01 -0.10 0.02 -0.04 7.69 7.58 1r3nG1 GLY 230 H -0.14 -0.00 -0.32 -0.55 8.43 7.42 1r3nG1 GLY 230 HA2 -0.07 0.32 0.70 -0.51 4.01 4.45 1r3nG1 GLY 230 HA3 -0.09 0.04 0.19 -0.51 4.01 3.64 1r3nG1 PRO 231 HA -0.04 0.09 0.56 -0.51 4.44 4.54 1r3nG1 PRO 231 HB2 -0.02 0.05 0.01 -0.04 2.28 2.27 1r3nG1 PRO 231 HB3 -0.03 0.08 -0.19 -0.04 2.02 1.83 1r3nG1 PRO 231 HG2 -0.03 0.08 -0.01 -0.04 2.03 2.04 1r3nG1 PRO 231 HG3 -0.03 0.15 0.01 -0.04 2.03 2.11 1r3nG1 PRO 231 HD2 -0.03 0.10 0.14 -0.04 3.68 3.85 1r3nG1 PRO 231 HD3 -0.05 0.24 0.24 -0.04 3.65 4.03 1r3nG1 ILE 232 H -0.04 0.12 -0.27 -0.55 8.25 7.52 1r3nG1 ILE 232 HA -0.01 0.14 0.22 -0.75 4.18 3.78 1r3nG1 ILE 232 HB -0.00 -0.05 0.03 -0.04 1.89 1.82 1r3nG1 ILE 232 HG12 0.01 0.08 -0.01 -0.04 1.49 1.53 1r3nG1 ILE 232 HG13 -0.01 -0.11 0.03 -0.04 1.21 1.07 1r3nG1 ILE 232 HG23 0.03 0.03 -0.12 -0.04 0.93 0.83 1r3nG1 ILE 232 HD13 0.03 0.02 -0.01 -0.04 0.88 0.88 1r3nG1 LEU 233 H -0.03 0.07 -0.12 -0.55 8.37 7.74 1r3nG1 LEU 233 HA -0.01 0.14 0.26 -0.75 4.35 3.98 1r3nG1 LEU 233 HB2 -0.04 -0.14 -0.09 -0.04 1.64 1.33 1r3nG1 LEU 233 HB3 -0.03 0.20 -0.24 -0.04 1.64 1.53 1r3nG1 LEU 233 HG -0.01 -0.09 -0.15 -0.04 1.64 1.35 1r3nG1 LEU 233 HD13 0.04 -0.01 -0.49 -0.04 0.93 0.43 1r3nG1 LEU 233 HD23 0.02 0.02 -0.27 -0.04 0.89 0.63 1r3nG1 GLU 234 H -0.03 0.01 -0.27 -0.55 8.60 7.76 1r3nG1 GLU 234 HA -0.02 0.11 0.44 -0.75 4.29 4.06 1r3nG1 GLU 234 HB2 -0.03 -0.05 0.09 -0.04 2.09 2.05 1r3nG1 GLU 234 HB3 -0.02 0.11 0.05 -0.04 1.99 2.09 1r3nG1 GLU 234 HG2 -0.01 0.08 0.04 -0.04 2.34 2.41 1r3nG1 GLU 234 HG3 -0.02 -0.08 -0.10 -0.04 2.34 2.10 1r3nG1 ASP 235 H -0.02 0.44 -0.14 -0.55 8.40 8.14 1r3nG1 ASP 235 HA -0.01 0.00 0.38 -0.75 4.63 4.25 1r3nG1 ASP 235 HB2 -0.01 0.16 0.15 -0.04 2.71 2.97 1r3nG1 ASP 235 HB3 -0.00 0.08 0.08 -0.04 2.70 2.81 1r3nG1 GLU 236 H -0.01 0.38 -0.19 -0.55 8.60 8.24 1r3nG1 GLU 236 HA 0.00 0.12 0.54 -0.75 4.29 4.20 1r3nG1 GLU 236 HB2 0.00 0.11 0.08 -0.04 2.09 2.24 1r3nG1 GLU 236 HB3 0.00 -0.00 0.02 -0.04 1.99 1.96 1r3nG1 GLU 236 HG2 0.01 0.02 0.05 -0.04 2.34 2.38 1r3nG1 GLU 236 HG3 0.01 -0.02 -0.03 -0.04 2.34 2.26 1r3nG1 ASN 237 H -0.01 0.29 -0.59 -0.55 8.53 7.67 1r3nG1 ASN 237 HA -0.01 0.02 0.30 -0.75 4.76 4.32 1r3nG1 ASN 237 HB2 0.00 0.01 -0.24 -0.04 2.88 2.60 1r3nG1 ASN 237 HB3 -0.00 -0.02 0.23 -0.04 2.79 2.96 1r3nG1 ASN 237 HD21 0.00 -0.07 0.02 -0.04 7.03 6.94 1r3nG1 ASN 237 HD22 0.00 0.01 -0.01 -0.04 7.74 7.71 1r3nG1 LYS 238 H -0.02 0.22 -0.23 -0.55 8.42 7.84 1r3nG1 LYS 238 HA -0.04 0.17 0.69 -0.75 4.32 4.39 1r3nG1 LYS 238 HB2 -0.03 -0.18 -0.13 -0.04 1.87 1.50 1r3nG1 LYS 238 HB3 -0.04 0.06 -0.18 -0.04 1.79 1.59 1r3nG1 LYS 238 HG2 -0.00 0.13 -0.30 -0.04 1.46 1.24 1r3nG1 LYS 238 HG3 0.00 -0.12 -0.18 -0.04 1.46 1.12 1r3nG1 LYS 238 HD2 0.01 -0.05 -0.61 -0.04 1.69 1.00 1r3nG1 LYS 238 HD3 0.00 0.07 -0.41 -0.04 1.68 1.30 1r3nG1 LYS 238 HE2 0.02 0.20 -0.01 -0.04 2.99 3.16 1r3nG1 LYS 238 HE3 0.02 -0.08 -0.06 -0.04 2.99 2.82 1r3nG1 ALA 239 H -0.14 0.73 0.37 -0.55 8.40 8.81 1r3nG1 ALA 239 HA -0.15 0.07 0.80 -0.75 4.34 4.31 1r3nG1 ALA 239 HB3 -0.41 -0.00 0.08 -0.04 1.41 1.03 1r3nG1 ILE 240 H -0.17 0.44 0.26 -0.55 8.25 8.23 1r3nG1 ILE 240 HA -0.09 0.29 0.94 -0.75 4.18 4.57 1r3nG1 ILE 240 HB -0.29 -0.01 -0.07 -0.04 1.89 1.49 1r3nG1 ILE 240 HG12 -0.06 -0.03 -0.08 -0.04 1.49 1.29 1r3nG1 ILE 240 HG13 -0.09 0.11 0.09 -0.04 1.21 1.29 1r3nG1 ILE 240 HG23 -0.10 -0.02 -0.24 -0.04 0.93 0.53 1r3nG1 ILE 240 HD13 -0.35 0.00 -0.41 -0.04 0.88 0.08 1r3nG1 GLY 241 H 0.02 0.56 0.24 -0.55 8.43 8.71 1r3nG1 GLY 241 HA2 -0.00 0.41 0.97 -0.51 4.01 4.88 1r3nG1 GLY 241 HA3 0.11 -0.09 0.26 -0.51 4.01 3.77 1r3nG1 ILE 242 H -0.07 0.64 0.22 -0.55 8.25 8.49 1r3nG1 ILE 242 HA -0.12 0.14 0.83 -0.75 4.18 4.27 1r3nG1 ILE 242 HB -0.10 -0.09 0.16 -0.04 1.89 1.82 1r3nG1 ILE 242 HG12 -0.19 0.04 -0.13 -0.04 1.49 1.17 1r3nG1 ILE 242 HG13 -0.16 -0.03 -0.11 -0.04 1.21 0.87 1r3nG1 ILE 242 HG23 -0.11 0.01 -0.08 -0.04 0.93 0.71 1r3nG1 ILE 242 HD13 -0.25 -0.00 -0.14 -0.04 0.88 0.45 1r3nG1 VAL 243 H -0.19 0.50 0.22 -0.55 8.24 8.22 1r3nG1 VAL 243 HA -0.10 0.27 0.66 -0.75 4.13 4.21 1r3nG1 VAL 243 HB -0.22 -0.12 0.14 -0.04 2.12 1.88 1r3nG1 VAL 243 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.79 1r3nG1 VAL 243 HG23 -0.72 0.03 -0.27 -0.04 0.95 -0.04 1r3nG1 THR 244 H -0.25 0.51 0.40 -0.55 8.28 8.39 1r3nG1 THR 244 HA -0.12 0.15 0.77 -0.75 4.39 4.44 1r3nG1 THR 244 HB -0.36 0.01 0.12 -0.04 4.32 4.05 1r3nG1 THR 244 HG23 -0.20 0.03 -0.03 -0.04 1.22 0.97 1r3nG1 GLY 245 H -0.27 0.16 0.20 -0.55 8.43 7.97 1r3nG1 GLY 245 HA2 -1.03 0.00 0.26 -0.51 4.01 2.74 1r3nG1 GLY 245 HA3 -0.37 0.25 0.68 -0.51 4.01 4.06 1r3nG1 VAL 246 H -0.20 0.64 0.33 -0.55 8.24 8.45 1r3nG1 VAL 246 HA 0.16 0.22 0.96 -0.75 4.13 4.72 1r3nG1 VAL 246 HB -0.07 -0.05 0.10 -0.04 2.12 2.06 1r3nG1 VAL 246 HG13 0.09 0.05 -0.29 -0.04 0.97 0.78 1r3nG1 VAL 246 HG23 -0.03 -0.05 -0.17 -0.04 0.95 0.66 1r3nG1 GLN 247 H 0.13 0.47 0.12 -0.55 8.47 8.64 1r3nG1 GLN 247 HA -0.15 -0.02 0.35 -0.75 4.36 3.78 1r3nG1 GLN 247 HB2 0.02 0.04 0.03 -0.04 2.15 2.20 1r3nG1 GLN 247 HB3 -0.08 0.07 -0.19 -0.04 2.02 1.78 1r3nG1 GLN 247 HG2 -0.49 -0.07 -0.11 -0.04 2.40 1.69 1r3nG1 GLN 247 HG3 -0.01 0.06 -0.11 -0.04 2.39 2.29 1r3nG1 GLN 247 HE21 -0.05 -0.00 -0.10 -0.04 6.97 6.77 1r3nG1 GLN 247 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.62 1r3nG1 ALA 248 H -0.09 0.23 0.17 -0.55 8.40 8.16 1r3nG1 ALA 248 HA -0.08 0.23 0.32 -0.75 4.34 4.06 1r3nG1 ALA 248 HB3 -0.06 -0.02 0.07 -0.04 1.41 1.36 1r3nG1 TYR 249 H -0.28 0.65 0.37 -0.55 8.29 8.48 1r3nG1 TYR 249 HA 0.03 0.22 0.72 -0.75 4.56 4.78 1r3nG1 TYR 249 HB2 0.05 0.05 0.08 -0.04 3.06 3.20 1r3nG1 TYR 249 HB3 -0.02 0.08 -0.16 -0.04 2.98 2.84 1r3nG1 TYR 249 HD2 -0.51 0.07 -0.30 -0.04 7.15 6.38 1r3nG1 TYR 249 HE2 -0.97 -0.05 -0.21 -0.04 6.85 5.58 1r3nG1 ASN 250 H 0.32 0.69 0.30 -0.55 8.53 9.30 1r3nG1 ASN 250 HA 0.05 0.13 0.92 -0.75 4.76 5.11 1r3nG1 ASN 250 HB2 0.08 -0.01 -0.08 -0.04 2.88 2.82 1r3nG1 ASN 250 HB3 0.26 -0.06 0.13 -0.04 2.79 3.08 1r3nG1 ASN 250 HD21 0.15 -0.03 -0.16 -0.04 7.03 6.95 1r3nG1 ASN 250 HD22 0.28 -0.04 -0.56 -0.04 7.74 7.38 1r3nG1 TRP 251 H 0.28 0.75 0.40 -0.55 7.97 8.85 1r3nG1 TRP 251 HA 0.12 0.33 1.21 -0.75 4.62 5.53 1r3nG1 TRP 251 HB2 0.14 -0.05 0.25 -0.04 3.23 3.53 1r3nG1 TRP 251 HB3 0.06 -0.01 0.08 -0.04 3.23 3.32 1r3nG1 TRP 251 HD1 0.10 0.12 -0.20 -0.04 7.22 7.20 1r3nG1 TRP 251 HE1 -0.34 0.03 -0.10 -0.04 10.20 9.75 1r3nG1 TRP 251 HE3 0.06 -0.01 -0.10 -0.04 7.59 7.50 1r3nG1 TRP 251 HZ2 -0.43 0.00 -0.07 -0.04 7.44 6.91 1r3nG1 TRP 251 HZ3 0.00 0.02 -0.07 -0.04 7.13 7.04 1r3nG1 TRP 251 HH2 -0.12 -0.01 -0.06 -0.04 7.19 6.95 1r3nG1 GLN 252 H 0.21 0.59 0.50 -0.55 8.47 9.22 1r3nG1 GLN 252 HA 0.15 0.20 1.15 -0.75 4.36 5.10 1r3nG1 GLN 252 HB2 0.25 -0.00 -0.19 -0.04 2.15 2.17 1r3nG1 GLN 252 HB3 0.21 -0.05 0.04 -0.04 2.02 2.18 1r3nG1 GLN 252 HG2 0.14 -0.02 -0.11 -0.04 2.40 2.37 1r3nG1 GLN 252 HG3 0.11 0.15 -0.05 -0.04 2.39 2.55 1r3nG1 GLN 252 HE21 0.09 0.02 -0.09 -0.04 6.97 6.95 1r3nG1 GLN 252 HE22 0.18 -0.00 -0.10 -0.04 7.69 7.73 1r3nG1 LYS 253 H 0.05 0.76 0.41 -0.55 8.42 9.10 1r3nG1 LYS 253 HA -0.09 0.22 1.05 -0.75 4.32 4.75 1r3nG1 LYS 253 HB2 -0.01 -0.03 -0.00 -0.04 1.87 1.79 1r3nG1 LYS 253 HB3 0.00 -0.00 0.12 -0.04 1.79 1.87 1r3nG1 LYS 253 HG2 -0.04 -0.04 -0.26 -0.04 1.46 1.08 1r3nG1 LYS 253 HG3 -0.09 0.13 -0.06 -0.04 1.46 1.40 1r3nG1 LYS 253 HD2 -0.02 -0.03 -0.14 -0.04 1.69 1.45 1r3nG1 LYS 253 HD3 -0.02 -0.02 -0.11 -0.04 1.68 1.48 1r3nG1 LYS 253 HE2 0.00 0.00 -0.08 -0.04 2.99 2.87 1r3nG1 LYS 253 HE3 0.00 0.00 -0.10 -0.04 2.99 2.85 1r3nG1 VAL 254 H -0.40 0.72 0.37 -0.55 8.24 8.39 1r3nG1 VAL 254 HA -0.06 0.34 1.17 -0.75 4.13 4.82 1r3nG1 VAL 254 HB -1.26 -0.03 0.11 -0.04 2.12 0.89 1r3nG1 VAL 254 HG13 -0.05 0.01 -0.17 -0.04 0.97 0.72 1r3nG1 VAL 254 HG23 0.02 -0.02 -0.14 -0.04 0.95 0.77 1r3nG1 THR 255 H -0.04 0.59 0.34 -0.55 8.28 8.61 1r3nG1 THR 255 HA -0.09 0.30 1.13 -0.75 4.39 4.98 1r3nG1 THR 255 HB -0.08 -0.05 0.15 -0.04 4.32 4.30 1r3nG1 THR 255 HG23 -0.27 -0.00 -0.17 -0.04 1.22 0.74 1r3nG1 VAL 256 H -0.06 0.79 0.37 -0.55 8.24 8.80 1r3nG1 VAL 256 HA -0.03 0.24 1.05 -0.75 4.13 4.63 1r3nG1 VAL 256 HB 0.03 -0.09 0.17 -0.04 2.12 2.19 1r3nG1 VAL 256 HG13 0.02 0.01 -0.14 -0.04 0.97 0.82 1r3nG1 VAL 256 HG23 0.09 -0.01 -0.12 -0.04 0.95 0.87 1r3nG1 HIS 257 H 0.04 0.86 0.39 -0.55 8.41 9.16 1r3nG1 HIS 257 HA 0.04 0.18 1.12 -0.75 4.63 5.22 1r3nG1 HIS 257 HB2 0.04 -0.04 0.17 -0.04 3.26 3.39 1r3nG1 HIS 257 HB3 0.03 0.09 0.08 -0.04 3.20 3.35 1r3nG1 HIS 257 HD2 0.03 0.03 -0.02 -0.04 6.97 6.96 1r3nG1 HIS 257 HE1 0.01 -0.03 -0.10 -0.04 7.75 7.59 1r3nG1 GLY 258 H 0.10 0.67 0.20 -0.55 8.43 8.86 1r3nG1 GLY 258 HA2 0.07 0.17 0.81 -0.51 4.01 4.54 1r3nG1 GLY 258 HA3 0.06 0.11 0.43 -0.51 4.01 4.09 1r3nG1 VAL 259 H 0.04 0.54 0.26 -0.55 8.24 8.53 1r3nG1 VAL 259 HA 0.03 0.13 0.93 -0.75 4.13 4.47 1r3nG1 VAL 259 HB 0.02 -0.07 0.07 -0.04 2.12 2.10 1r3nG1 VAL 259 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.73 1r3nG1 VAL 259 HG23 0.03 0.02 -0.18 -0.04 0.95 0.77 1r3nG1 GLY 260 H 0.03 0.13 0.13 -0.55 8.43 8.17 1r3nG1 GLY 260 HA2 0.01 0.41 0.63 -0.51 4.01 4.56 1r3nG1 GLY 260 HA3 0.02 -0.07 0.37 -0.51 4.01 3.83 1r3nG1 ALA 261 H -0.01 0.33 0.32 -0.55 8.40 8.50 1r3nG1 ALA 261 HA 0.02 0.13 0.77 -0.75 4.34 4.51 1r3nG1 ALA 261 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.31 1r3nG1 HIS 262 H 0.10 0.15 0.16 -0.55 8.41 8.27 1r3nG1 HIS 262 HA -0.04 0.15 0.60 -0.75 4.63 4.58 1r3nG1 HIS 262 HB2 -0.03 0.08 0.18 -0.04 3.26 3.45 1r3nG1 HIS 262 HB3 -0.04 -0.08 0.19 -0.04 3.20 3.22 1r3nG1 HIS 262 HD2 -0.03 0.03 0.04 -0.04 6.97 6.97 1r3nG1 HIS 262 HE1 -0.04 0.08 0.02 -0.04 7.75 7.76 1r3nG1 ALA 263 H -0.59 0.87 0.48 -0.55 8.40 8.61 1r3nG1 ALA 263 HA -0.20 0.06 0.36 -0.75 4.34 3.81 1r3nG1 ALA 263 HB3 -0.25 -0.02 -0.02 -0.04 1.41 1.08 1r3nG1 GLY 264 H 0.01 -0.08 -0.31 -0.55 8.43 7.50 1r3nG1 GLY 264 HA2 -0.05 0.23 0.72 -0.51 4.01 4.39 1r3nG1 GLY 264 HA3 0.12 -0.01 0.22 -0.51 4.01 3.83 1r3nG1 THR 265 H 0.33 -0.04 -0.04 -0.55 8.28 7.99 1r3nG1 THR 265 HA -0.00 0.16 0.58 -0.75 4.39 4.38 1r3nG1 THR 265 HB -0.03 0.05 0.10 -0.04 4.32 4.40 1r3nG1 THR 265 HG23 -0.14 -0.02 0.01 -0.04 1.22 1.03 1r3nG1 THR 266 H -0.02 0.19 -0.30 -0.55 8.28 7.60 1r3nG1 THR 266 HA -0.03 0.18 0.65 -0.75 4.39 4.43 1r3nG1 THR 266 HB -0.09 -0.02 0.00 -0.04 4.32 4.17 1r3nG1 THR 266 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.98 1r3nG1 PRO 267 HA -0.21 0.13 0.51 -0.51 4.44 4.36 1r3nG1 PRO 267 HB2 0.03 -0.10 -0.00 -0.04 2.28 2.17 1r3nG1 PRO 267 HB3 -0.02 0.09 0.05 -0.04 2.02 2.09 1r3nG1 PRO 267 HG2 0.01 -0.05 -0.04 -0.04 2.03 1.91 1r3nG1 PRO 267 HG3 0.00 0.08 0.04 -0.04 2.03 2.10 1r3nG1 PRO 267 HD2 -0.02 0.08 0.18 -0.04 3.68 3.88 1r3nG1 PRO 267 HD3 -0.03 0.42 0.25 -0.04 3.65 4.25 1r3nG1 TRP 268 H -0.08 0.16 0.14 -0.55 7.97 7.64 1r3nG1 TRP 268 HA -0.00 0.08 0.33 -0.75 4.62 4.28 1r3nG1 TRP 268 HB2 -0.00 -0.04 0.16 -0.04 3.23 3.31 1r3nG1 TRP 268 HB3 -0.00 0.03 0.02 -0.04 3.23 3.23 1r3nG1 TRP 268 HD1 -0.00 -0.00 0.07 -0.04 7.22 7.25 1r3nG1 TRP 268 HE1 -0.01 0.02 0.04 -0.04 10.20 10.20 1r3nG1 TRP 268 HE3 -0.01 -0.02 0.06 -0.04 7.59 7.57 1r3nG1 TRP 268 HZ2 -0.01 0.01 0.02 -0.04 7.44 7.42 1r3nG1 TRP 268 HZ3 -0.02 -0.04 0.02 -0.04 7.13 7.05 1r3nG1 TRP 268 HH2 -0.02 -0.01 0.01 -0.04 7.19 7.14 1r3nG1 ARG 269 H 0.20 0.09 -0.17 -0.55 8.46 8.02 1r3nG1 ARG 269 HA 0.12 0.01 0.22 -0.75 4.34 3.94 1r3nG1 ARG 269 HB2 0.06 0.09 0.05 -0.04 1.90 2.07 1r3nG1 ARG 269 HB3 0.08 -0.01 0.08 -0.04 1.80 1.90 1r3nG1 ARG 269 HG2 0.11 -0.06 0.03 -0.04 1.67 1.71 1r3nG1 ARG 269 HG3 0.08 -0.00 -0.08 -0.04 1.67 1.63 1r3nG1 ARG 269 HD2 0.04 0.05 -0.02 -0.04 3.22 3.24 1r3nG1 ARG 269 HD3 0.05 -0.01 -0.00 -0.04 3.22 3.21 1r3nG1 LEU 270 H 0.07 0.42 -0.75 -0.55 8.37 7.57 1r3nG1 LEU 270 HA 0.04 0.23 0.91 -0.75 4.35 4.78 1r3nG1 LEU 270 HB2 0.02 -0.00 -0.03 -0.04 1.64 1.58 1r3nG1 LEU 270 HB3 0.02 -0.02 0.16 -0.04 1.64 1.76 1r3nG1 LEU 270 HG 0.04 0.03 -0.55 -0.04 1.64 1.12 1r3nG1 LEU 270 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 1r3nG1 LEU 270 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 1r3nG1 ARG 271 H 0.08 0.36 0.07 -0.55 8.46 8.42 1r3nG1 ARG 271 HA 0.02 0.31 1.15 -0.75 4.34 5.07 1r3nG1 ARG 271 HB2 0.01 -0.14 0.02 -0.04 1.90 1.75 1r3nG1 ARG 271 HB3 -0.04 0.05 -0.07 -0.04 1.80 1.71 1r3nG1 ARG 271 HG2 -0.03 0.15 -0.24 -0.04 1.67 1.52 1r3nG1 ARG 271 HG3 0.14 0.02 0.07 -0.04 1.67 1.86 1r3nG1 ARG 271 HD2 -0.06 -0.07 -0.03 -0.04 3.22 3.02 1r3nG1 ARG 271 HD3 -0.08 -0.09 -0.04 -0.04 3.22 2.98 1r3nG1 LYS 272 H 0.03 0.20 -0.03 -0.55 8.42 8.06 1r3nG1 LYS 272 HA 0.05 0.21 0.59 -0.75 4.32 4.42 1r3nG1 LYS 272 HB2 0.04 -0.12 0.15 -0.04 1.87 1.90 1r3nG1 LYS 272 HB3 0.05 0.01 0.09 -0.04 1.79 1.90 1r3nG1 LYS 272 HG2 0.04 0.18 -0.45 -0.04 1.46 1.19 1r3nG1 LYS 272 HG3 0.03 -0.01 -0.27 -0.04 1.46 1.18 1r3nG1 LYS 272 HD2 0.04 -0.09 -0.17 -0.04 1.69 1.44 1r3nG1 LYS 272 HD3 0.05 0.10 -0.42 -0.04 1.68 1.36 1r3nG1 LYS 272 HE2 0.04 -0.03 -0.45 -0.04 2.99 2.51 1r3nG1 LYS 272 HE3 0.03 0.24 -0.25 -0.04 2.99 2.98 1r3nG1 ASP 273 H 0.06 0.20 -0.10 -0.55 8.40 8.01 1r3nG1 ASP 273 HA 0.02 0.21 0.62 -0.75 4.63 4.72 1r3nG1 ASP 273 HB2 0.05 0.09 0.10 -0.04 2.71 2.91 1r3nG1 ASP 273 HB3 0.07 -0.01 0.15 -0.04 2.70 2.87 1r3nG1 ALA 274 H 0.02 0.65 0.24 -0.55 8.40 8.76 1r3nG1 ALA 274 HA 0.02 0.15 0.31 -0.75 4.34 4.07 1r3nG1 ALA 274 HB3 0.03 0.01 -0.26 -0.04 1.41 1.14 1r3nG1 LEU 275 H 0.00 0.14 -0.08 -0.55 8.37 7.89 1r3nG1 LEU 275 HA -0.04 0.12 0.46 -0.75 4.35 4.14 1r3nG1 LEU 275 HB2 -0.01 0.01 0.06 -0.04 1.64 1.67 1r3nG1 LEU 275 HB3 -0.01 0.02 0.07 -0.04 1.64 1.67 1r3nG1 LEU 275 HG -0.04 0.03 -0.16 -0.04 1.64 1.43 1r3nG1 LEU 275 HD13 -0.06 -0.01 -0.00 -0.04 0.93 0.82 1r3nG1 LEU 275 HD23 -0.02 0.01 -0.02 -0.04 0.89 0.82 1r3nG1 LEU 276 H 0.01 0.08 -0.16 -0.55 8.37 7.75 1r3nG1 LEU 276 HA -0.01 0.09 0.52 -0.75 4.35 4.19 1r3nG1 LEU 276 HB2 0.06 -0.01 0.09 -0.04 1.64 1.74 1r3nG1 LEU 276 HB3 0.05 0.07 0.06 -0.04 1.64 1.78 1r3nG1 LEU 276 HG 0.02 0.03 -0.17 -0.04 1.64 1.48 1r3nG1 LEU 276 HD13 0.03 -0.00 0.03 -0.04 0.93 0.95 1r3nG1 LEU 276 HD23 0.14 0.02 -0.01 -0.04 0.89 0.99 1r3nG1 MET 277 H -0.01 0.33 -0.38 -0.55 8.47 7.87 1r3nG1 MET 277 HA -0.04 0.08 0.38 -0.75 4.52 4.19 1r3nG1 MET 277 HB2 -0.00 0.12 0.04 -0.04 2.15 2.26 1r3nG1 MET 277 HB3 -0.02 0.06 0.05 -0.04 2.03 2.08 1r3nG1 MET 277 HG2 -0.03 0.01 -0.14 -0.04 2.63 2.43 1r3nG1 MET 277 HG3 -0.09 -0.10 -0.18 -0.04 2.56 2.15 1r3nG1 MET 277 HE3 -0.03 -0.01 -0.08 -0.04 2.10 1.94 1r3nG1 SER 278 H -0.08 0.50 -0.17 -0.55 8.46 8.16 1r3nG1 SER 278 HA -0.29 0.02 0.40 -0.75 4.49 3.86 1r3nG1 SER 278 HB2 -0.18 0.04 0.13 -0.04 3.95 3.91 1r3nG1 SER 278 HB3 -0.59 -0.05 -0.06 -0.04 3.93 3.19 1r3nG1 SER 279 H -0.13 0.57 -0.26 -0.55 8.46 8.09 1r3nG1 SER 279 HA -0.15 -0.01 0.44 -0.75 4.49 4.02 1r3nG1 SER 279 HB2 -0.06 0.20 0.20 -0.04 3.95 4.24 1r3nG1 SER 279 HB3 -0.06 -0.04 -0.00 -0.04 3.93 3.78 1r3nG1 LYS 280 H -0.08 0.52 -0.17 -0.55 8.42 8.14 1r3nG1 LYS 280 HA -0.04 -0.00 0.46 -0.75 4.32 3.98 1r3nG1 LYS 280 HB2 -0.06 0.16 0.17 -0.04 1.87 2.11 1r3nG1 LYS 280 HB3 -0.03 -0.04 0.02 -0.04 1.79 1.70 1r3nG1 LYS 280 HG2 -0.03 -0.07 0.03 -0.04 1.46 1.35 1r3nG1 LYS 280 HG3 -0.03 0.17 0.06 -0.04 1.46 1.61 1r3nG1 LYS 280 HD2 -0.02 0.06 0.00 -0.04 1.69 1.69 1r3nG1 LYS 280 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1r3nG1 LYS 280 HE2 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1r3nG1 LYS 280 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.84 1r3nG1 MET 281 H -0.16 0.56 -0.18 -0.55 8.47 8.15 1r3nG1 MET 281 HA 0.05 0.01 0.36 -0.75 4.52 4.19 1r3nG1 MET 281 HB2 -0.35 0.11 0.16 -0.04 2.15 2.02 1r3nG1 MET 281 HB3 -0.80 -0.07 -0.04 -0.04 2.03 1.08 1r3nG1 MET 281 HG2 -0.53 -0.05 -0.02 -0.04 2.63 1.98 1r3nG1 MET 281 HG3 -0.25 0.24 -0.01 -0.04 2.56 2.50 1r3nG1 MET 281 HE3 -0.51 -0.01 -0.09 -0.04 2.10 1.45 1r3nG1 ILE 282 H -0.19 0.63 -0.14 -0.55 8.25 8.00 1r3nG1 ILE 282 HA 0.17 -0.02 0.38 -0.75 4.18 3.96 1r3nG1 ILE 282 HB -0.10 0.14 0.18 -0.04 1.89 2.07 1r3nG1 ILE 282 HG12 -0.01 -0.06 0.01 -0.04 1.49 1.39 1r3nG1 ILE 282 HG13 -0.55 0.03 0.03 -0.04 1.21 0.67 1r3nG1 ILE 282 HG23 0.15 -0.02 -0.14 -0.04 0.93 0.88 1r3nG1 ILE 282 HD13 -0.36 -0.01 -0.10 -0.04 0.88 0.36 1r3nG1 VAL 283 H -0.02 0.56 -0.11 -0.55 8.24 8.12 1r3nG1 VAL 283 HA 0.04 0.00 0.42 -0.75 4.13 3.83 1r3nG1 VAL 283 HB -0.01 0.13 0.17 -0.04 2.12 2.37 1r3nG1 VAL 283 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.83 1r3nG1 VAL 283 HG23 -0.01 0.03 0.06 -0.04 0.95 0.98 1r3nG1 ALA 284 H 0.02 0.58 -0.22 -0.55 8.40 8.24 1r3nG1 ALA 284 HA -0.00 0.00 0.39 -0.75 4.34 3.98 1r3nG1 ALA 284 HB3 0.08 0.02 0.07 -0.04 1.41 1.53 1r3nG1 ALA 285 H -0.04 0.68 -0.07 -0.55 8.40 8.42 1r3nG1 ALA 285 HA -0.16 -0.01 0.44 -0.75 4.34 3.86 1r3nG1 ALA 285 HB3 -0.67 0.01 0.06 -0.04 1.41 0.77 1r3nG1 SER 286 H -0.24 0.58 -0.23 -0.55 8.46 8.02 1r3nG1 SER 286 HA 0.23 -0.03 0.44 -0.75 4.49 4.38 1r3nG1 SER 286 HB2 0.23 0.12 0.15 -0.04 3.95 4.41 1r3nG1 SER 286 HB3 0.07 0.13 0.15 -0.04 3.93 4.24 1r3nG1 GLU 287 H -0.01 0.51 -0.12 -0.55 8.60 8.44 1r3nG1 GLU 287 HA 0.02 -0.00 0.39 -0.75 4.29 3.95 1r3nG1 GLU 287 HB2 -0.00 0.14 0.19 -0.04 2.09 2.38 1r3nG1 GLU 287 HB3 -0.00 -0.01 -0.02 -0.04 1.99 1.92 1r3nG1 GLU 287 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.30 1r3nG1 GLU 287 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 1r3nG1 ILE 288 H -0.01 0.47 -0.26 -0.55 8.25 7.90 1r3nG1 ILE 288 HA 0.04 0.02 0.45 -0.75 4.18 3.93 1r3nG1 ILE 288 HB -0.03 0.11 0.17 -0.04 1.89 2.10 1r3nG1 ILE 288 HG12 -0.02 -0.05 -0.07 -0.04 1.49 1.31 1r3nG1 ILE 288 HG13 -0.02 -0.01 -0.02 -0.04 1.21 1.11 1r3nG1 ILE 288 HG23 -0.01 -0.02 -0.15 -0.04 0.93 0.71 1r3nG1 ILE 288 HD13 -0.12 -0.01 -0.19 -0.04 0.88 0.52 1r3nG1 ALA 289 H 0.12 0.61 -0.08 -0.55 8.40 8.50 1r3nG1 ALA 289 HA 0.21 -0.03 0.31 -0.75 4.34 4.07 1r3nG1 ALA 289 HB3 0.29 0.02 -0.19 -0.04 1.41 1.49 1r3nG1 GLN 290 H 0.09 0.48 -0.23 -0.55 8.47 8.26 1r3nG1 GLN 290 HA 0.06 0.07 0.46 -0.75 4.36 4.20 1r3nG1 GLN 290 HB2 0.04 0.12 0.16 -0.04 2.15 2.44 1r3nG1 GLN 290 HB3 0.02 -0.02 -0.01 -0.04 2.02 1.97 1r3nG1 GLN 290 HG2 0.03 -0.03 0.06 -0.04 2.40 2.42 1r3nG1 GLN 290 HG3 0.06 0.00 0.05 -0.04 2.39 2.46 1r3nG1 GLN 290 HE21 0.04 -0.06 -0.06 -0.04 6.97 6.85 1r3nG1 GLN 290 HE22 0.07 0.12 -0.05 -0.04 7.69 7.79 1r3nG1 ARG 291 H 0.02 0.45 -0.18 -0.55 8.46 8.20 1r3nG1 ARG 291 HA -0.07 0.00 0.41 -0.75 4.34 3.93 1r3nG1 ARG 291 HB2 -0.08 0.15 0.22 -0.04 1.90 2.15 1r3nG1 ARG 291 HB3 -0.35 -0.05 -0.03 -0.04 1.80 1.33 1r3nG1 ARG 291 HG2 -0.09 -0.04 0.07 -0.04 1.67 1.58 1r3nG1 ARG 291 HG3 -0.05 0.07 0.06 -0.04 1.67 1.70 1r3nG1 ARG 291 HD2 -0.14 -0.03 -0.00 -0.04 3.22 3.01 1r3nG1 ARG 291 HD3 -0.06 -0.04 -0.00 -0.04 3.22 3.08 1r3nG1 HIS 292 H 0.10 0.36 -0.33 -0.55 8.41 7.99 1r3nG1 HIS 292 HA 0.01 0.12 0.68 -0.75 4.63 4.69 1r3nG1 HIS 292 HB2 0.01 0.04 0.05 -0.04 3.26 3.32 1r3nG1 HIS 292 HB3 -0.07 -0.10 0.12 -0.04 3.20 3.11 1r3nG1 HIS 292 HD2 -0.05 0.24 -0.02 -0.04 6.97 7.10 1r3nG1 HIS 292 HE1 -0.06 -0.03 -0.07 -0.04 7.75 7.54 1r3nG1 ASN 293 H 0.08 0.41 -0.47 -0.55 8.53 8.00 1r3nG1 ASN 293 HA 0.06 0.08 0.38 -0.75 4.76 4.53 1r3nG1 ASN 293 HB2 0.08 -0.02 -0.24 -0.04 2.88 2.65 1r3nG1 ASN 293 HB3 0.05 -0.07 0.26 -0.04 2.79 2.98 1r3nG1 ASN 293 HD21 0.02 -0.07 0.04 -0.04 7.03 6.98 1r3nG1 ASN 293 HD22 0.02 0.10 0.03 -0.04 7.74 7.85 1r3nG1 GLY 294 H 0.18 0.49 -0.14 -0.55 8.43 8.42 1r3nG1 GLY 294 HA2 -0.00 0.08 0.87 -0.51 4.01 4.45 1r3nG1 GLY 294 HA3 0.24 0.01 0.44 -0.51 4.01 4.19 1r3nG1 LEU 295 H 0.14 0.59 0.38 -0.55 8.37 8.93 1r3nG1 LEU 295 HA 0.11 0.18 0.94 -0.75 4.35 4.83 1r3nG1 LEU 295 HB2 0.05 -0.04 0.04 -0.04 1.64 1.64 1r3nG1 LEU 295 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 1r3nG1 LEU 295 HG 0.00 -0.01 -0.44 -0.04 1.64 1.15 1r3nG1 LEU 295 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 1r3nG1 LEU 295 HD23 0.01 0.03 -0.04 -0.04 0.89 0.85 1r3nG1 PHE 296 H 0.14 0.26 0.20 -0.55 8.34 8.39 1r3nG1 PHE 296 HA -0.23 0.35 0.88 -0.75 4.62 4.86 1r3nG1 PHE 296 HB2 -0.20 0.02 -0.06 -0.04 3.15 2.88 1r3nG1 PHE 296 HB3 0.01 0.00 -0.01 -0.04 3.06 3.02 1r3nG1 PHE 296 HD2 -0.69 -0.02 -0.13 -0.04 7.28 6.41 1r3nG1 PHE 296 HE2 -0.04 0.03 -0.06 -0.04 7.38 7.26 1r3nG1 PHE 296 HZ 0.06 -0.02 -0.05 -0.04 7.32 7.26 1r3nG1 THR 297 H -0.71 0.34 0.25 -0.55 8.28 7.61 1r3nG1 THR 297 HA -0.70 0.16 0.83 -0.75 4.39 3.92 1r3nG1 THR 297 HB -0.32 -0.06 0.02 -0.04 4.32 3.92 1r3nG1 THR 297 HG23 -0.23 0.01 -0.10 -0.04 1.22 0.86 1r3nG1 CYS 298 H -0.50 0.25 0.13 -0.55 8.50 7.83 1r3nG1 CYS 298 HA -0.20 0.31 1.01 -0.75 4.58 4.95 1r3nG1 CYS 298 HB2 0.01 -0.01 0.10 -0.04 2.97 3.04 1r3nG1 CYS 298 HB3 -0.10 -0.02 0.18 -0.04 2.97 2.99 1r3nG1 GLY 299 H -0.18 0.14 0.08 -0.55 8.43 7.92 1r3nG1 GLY 299 HA2 -0.13 0.21 0.79 -0.51 4.01 4.37 1r3nG1 GLY 299 HA3 -0.18 0.02 0.27 -0.51 4.01 3.61 1r3nG1 ILE 300 H -0.07 0.08 0.13 -0.55 8.25 7.85 1r3nG1 ILE 300 HA -0.05 0.21 0.91 -0.75 4.18 4.50 1r3nG1 ILE 300 HB -0.08 -0.10 0.09 -0.04 1.89 1.76 1r3nG1 ILE 300 HG12 -0.07 0.06 0.00 -0.04 1.49 1.44 1r3nG1 ILE 300 HG13 -0.11 0.03 -0.45 -0.04 1.21 0.63 1r3nG1 ILE 300 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.69 1r3nG1 ILE 300 HD13 -0.12 -0.00 -0.06 -0.04 0.88 0.66 1r3nG1 ILE 301 H -0.00 0.32 0.18 -0.55 8.25 8.20 1r3nG1 ILE 301 HA 0.10 0.29 0.84 -0.75 4.18 4.66 1r3nG1 ILE 301 HB 0.01 0.03 -0.12 -0.04 1.89 1.77 1r3nG1 ILE 301 HG12 0.01 -0.06 -0.16 -0.04 1.49 1.24 1r3nG1 ILE 301 HG13 0.06 0.07 0.03 -0.04 1.21 1.33 1r3nG1 ILE 301 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.82 1r3nG1 ILE 301 HD13 -0.14 -0.01 -0.08 -0.04 0.88 0.61 1r3nG1 ASP 302 H 0.07 0.64 0.33 -0.55 8.40 8.89 1r3nG1 ASP 302 HA 0.04 0.11 0.76 -0.75 4.63 4.78 1r3nG1 ASP 302 HB2 0.01 -0.02 0.09 -0.04 2.71 2.75 1r3nG1 ASP 302 HB3 -0.01 0.03 -0.02 -0.04 2.70 2.66 1r3nG1 ALA 303 H 0.12 0.19 0.18 -0.55 8.40 8.34 1r3nG1 ALA 303 HA 0.06 0.31 1.23 -0.75 4.34 5.18 1r3nG1 ALA 303 HB3 0.08 -0.01 0.07 -0.04 1.41 1.51 1r3nG1 LYS 304 H 0.06 0.82 0.45 -0.55 8.42 9.19 1r3nG1 LYS 304 HA 0.09 0.19 0.84 -0.75 4.32 4.68 1r3nG1 LYS 304 HB2 0.05 0.00 0.14 -0.04 1.87 2.01 1r3nG1 LYS 304 HB3 0.05 0.03 0.06 -0.04 1.79 1.88 1r3nG1 LYS 304 HG2 0.02 0.04 -0.00 -0.04 1.46 1.48 1r3nG1 LYS 304 HG3 0.02 0.05 -0.26 -0.04 1.46 1.23 1r3nG1 LYS 304 HD2 0.03 -0.01 -0.14 -0.04 1.69 1.53 1r3nG1 LYS 304 HD3 0.04 0.00 -0.05 -0.04 1.68 1.63 1r3nG1 LYS 304 HE2 -0.01 0.01 -0.10 -0.04 2.99 2.85 1r3nG1 LYS 304 HE3 0.01 -0.00 -0.09 -0.04 2.99 2.87 1r3nG1 PRO 305 HA 0.07 0.10 0.37 -0.51 4.44 4.46 1r3nG1 PRO 305 HB2 0.05 0.08 0.06 -0.04 2.28 2.43 1r3nG1 PRO 305 HB3 0.04 0.05 0.08 -0.04 2.02 2.14 1r3nG1 PRO 305 HG2 0.03 0.01 -0.12 -0.04 2.03 1.90 1r3nG1 PRO 305 HG3 0.03 0.06 0.01 -0.04 2.03 2.09 1r3nG1 PRO 305 HD2 0.02 0.11 0.05 -0.04 3.68 3.81 1r3nG1 PRO 305 HD3 0.03 0.06 0.41 -0.04 3.65 4.11 1r3nG1 TYR 306 H 0.10 0.06 -0.21 -0.55 8.29 7.69 1r3nG1 TYR 306 HA -0.01 0.00 0.29 -0.75 4.56 4.09 1r3nG1 TYR 306 HB2 -0.00 0.08 -0.23 -0.04 3.06 2.87 1r3nG1 TYR 306 HB3 -0.00 0.16 0.31 -0.04 2.98 3.40 1r3nG1 TYR 306 HD2 -0.01 0.03 0.11 -0.04 7.15 7.24 1r3nG1 TYR 306 HE2 -0.01 -0.02 0.03 -0.04 6.85 6.82 1r3nG1 SER 307 H -0.07 0.26 0.10 -0.55 8.46 8.20 1r3nG1 SER 307 HA -0.11 0.18 0.59 -0.75 4.49 4.40 1r3nG1 SER 307 HB2 -0.04 -0.08 -0.05 -0.04 3.95 3.74 1r3nG1 SER 307 HB3 -0.04 -0.08 0.07 -0.04 3.93 3.83 1r3nG1 VAL 308 H -0.10 0.22 0.14 -0.55 8.24 7.95 1r3nG1 VAL 308 HA -0.11 0.11 0.39 -0.75 4.13 3.76 1r3nG1 VAL 308 HB -0.07 0.01 0.03 -0.04 2.12 2.04 1r3nG1 VAL 308 HG13 -0.07 0.02 0.05 -0.04 0.97 0.92 1r3nG1 VAL 308 HG23 -0.08 0.01 0.10 -0.04 0.95 0.94 1r3nG1 ASN 309 H -0.09 -0.03 -0.45 -0.55 8.53 7.41 1r3nG1 ASN 309 HA -0.18 0.10 0.19 -0.75 4.76 4.11 1r3nG1 ASN 309 HB2 -0.07 -0.05 -0.04 -0.04 2.88 2.68 1r3nG1 ASN 309 HB3 -0.13 -0.02 -0.29 -0.04 2.79 2.31 1r3nG1 ASN 309 HD21 0.05 0.05 0.01 -0.04 7.03 7.09 1r3nG1 ASN 309 HD22 -0.22 -0.05 0.08 -0.04 7.74 7.51 1r3nG1 ILE 310 H -0.10 0.36 -0.29 -0.55 8.25 7.67 1r3nG1 ILE 310 HA -0.13 0.18 1.07 -0.75 4.18 4.55 1r3nG1 ILE 310 HB -0.03 -0.09 -0.04 -0.04 1.89 1.69 1r3nG1 ILE 310 HG12 -0.04 -0.17 -0.22 -0.04 1.49 1.02 1r3nG1 ILE 310 HG13 0.00 0.06 -0.15 -0.04 1.21 1.07 1r3nG1 ILE 310 HG23 -0.01 0.08 -0.19 -0.04 0.93 0.77 1r3nG1 ILE 310 HD13 0.00 0.04 -0.26 -0.04 0.88 0.62 1r3nG1 ILE 311 H -0.09 0.57 0.24 -0.55 8.25 8.43 1r3nG1 ILE 311 HA -0.06 0.04 0.59 -0.75 4.18 4.00 1r3nG1 ILE 311 HB -0.04 -0.09 0.25 -0.04 1.89 1.97 1r3nG1 ILE 311 HG12 -0.11 -0.03 0.03 -0.04 1.49 1.35 1r3nG1 ILE 311 HG13 -0.12 -0.04 -0.03 -0.04 1.21 0.98 1r3nG1 ILE 311 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.76 1r3nG1 ILE 311 HD13 -0.10 0.01 -0.11 -0.04 0.88 0.64 1r3nG1 PRO 312 HA 0.02 0.14 0.53 -0.51 4.44 4.61 1r3nG1 PRO 312 HB2 0.01 -0.19 0.07 -0.04 2.28 2.14 1r3nG1 PRO 312 HB3 0.03 0.08 0.10 -0.04 2.02 2.18 1r3nG1 PRO 312 HG2 -0.01 -0.05 0.12 -0.04 2.03 2.05 1r3nG1 PRO 312 HG3 -0.01 0.14 0.11 -0.04 2.03 2.22 1r3nG1 PRO 312 HD2 -0.01 -0.14 0.27 -0.04 3.68 3.76 1r3nG1 PRO 312 HD3 -0.03 0.24 0.35 -0.04 3.65 4.17 1r3nG1 GLY 313 H 0.03 0.39 0.39 -0.55 8.43 8.69 1r3nG1 GLY 313 HA2 0.04 0.12 0.50 -0.51 4.01 4.16 1r3nG1 GLY 313 HA3 0.04 -0.04 0.15 -0.51 4.01 3.66 1r3nG1 GLU 314 H 0.05 0.31 0.19 -0.55 8.60 8.61 1r3nG1 GLU 314 HA 0.04 0.43 0.77 -0.75 4.29 4.77 1r3nG1 GLU 314 HB2 0.13 0.07 -0.09 -0.04 2.09 2.16 1r3nG1 GLU 314 HB3 0.07 -0.12 0.08 -0.04 1.99 1.98 1r3nG1 GLU 314 HG2 0.03 -0.04 -0.20 -0.04 2.34 2.09 1r3nG1 GLU 314 HG3 0.06 0.11 0.01 -0.04 2.34 2.47 1r3nG1 VAL 315 H -0.01 0.61 0.30 -0.55 8.24 8.59 1r3nG1 VAL 315 HA 0.05 0.33 1.06 -0.75 4.13 4.82 1r3nG1 VAL 315 HB 0.06 0.01 0.01 -0.04 2.12 2.15 1r3nG1 VAL 315 HG13 0.10 -0.00 -0.23 -0.04 0.97 0.80 1r3nG1 VAL 315 HG23 0.02 -0.05 -0.29 -0.04 0.95 0.59 1r3nG1 SER 316 H 0.06 0.59 0.35 -0.55 8.46 8.91 1r3nG1 SER 316 HA 0.00 0.43 1.21 -0.75 4.49 5.38 1r3nG1 SER 316 HB2 0.01 -0.04 0.07 -0.04 3.95 3.95 1r3nG1 SER 316 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.84 1r3nG1 PHE 317 H -0.21 0.66 0.41 -0.55 8.34 8.65 1r3nG1 PHE 317 HA -0.03 0.21 0.70 -0.75 4.62 4.75 1r3nG1 PHE 317 HB2 -0.02 0.08 0.27 -0.04 3.15 3.44 1r3nG1 PHE 317 HB3 -0.02 -0.07 0.05 -0.04 3.06 2.97 1r3nG1 PHE 317 HD2 0.01 0.04 -0.19 -0.04 7.28 7.09 1r3nG1 PHE 317 HE2 -0.02 -0.00 -0.13 -0.04 7.38 7.19 1r3nG1 PHE 317 HZ -0.41 -0.00 -0.10 -0.04 7.32 6.77 1r3nG1 THR 318 H 0.09 0.33 0.38 -0.55 8.28 8.53 1r3nG1 THR 318 HA -0.08 0.29 1.20 -0.75 4.39 5.04 1r3nG1 THR 318 HB -0.13 0.08 0.17 -0.04 4.32 4.39 1r3nG1 THR 318 HG23 -0.07 0.01 -0.04 -0.04 1.22 1.07 1r3nG1 LEU 319 H 0.02 0.70 0.45 -0.55 8.37 8.99 1r3nG1 LEU 319 HA 0.02 0.23 1.01 -0.75 4.35 4.85 1r3nG1 LEU 319 HB2 0.27 -0.08 0.16 -0.04 1.64 1.95 1r3nG1 LEU 319 HB3 0.16 0.02 -0.01 -0.04 1.64 1.78 1r3nG1 LEU 319 HG 0.08 -0.03 -0.24 -0.04 1.64 1.41 1r3nG1 LEU 319 HD13 0.53 -0.00 -0.11 -0.04 0.93 1.31 1r3nG1 LEU 319 HD23 0.69 0.04 -0.17 -0.04 0.89 1.41 1r3nG1 ASP 320 H -0.32 0.63 0.32 -0.55 8.40 8.49 1r3nG1 ASP 320 HA 0.26 0.23 1.10 -0.75 4.63 5.46 1r3nG1 ASP 320 HB2 -0.39 -0.05 0.03 -0.04 2.71 2.26 1r3nG1 ASP 320 HB3 -0.24 -0.04 0.23 -0.04 2.70 2.62 1r3nG1 PHE 321 H 0.41 0.62 0.30 -0.55 8.34 9.12 1r3nG1 PHE 321 HA 0.20 0.34 1.03 -0.75 4.62 5.45 1r3nG1 PHE 321 HB2 0.16 0.00 0.16 -0.04 3.15 3.43 1r3nG1 PHE 321 HB3 0.11 0.01 0.00 -0.04 3.06 3.14 1r3nG1 PHE 321 HD2 0.17 0.07 -0.05 -0.04 7.28 7.43 1r3nG1 PHE 321 HE2 0.04 0.03 -0.08 -0.04 7.38 7.34 1r3nG1 PHE 321 HZ -0.19 -0.02 -0.05 -0.04 7.32 7.02 1r3nG1 ARG 322 H 0.28 0.55 0.41 -0.55 8.46 9.15 1r3nG1 ARG 322 HA 0.17 0.30 0.94 -0.75 4.34 5.00 1r3nG1 ARG 322 HB2 0.10 -0.05 0.00 -0.04 1.90 1.91 1r3nG1 ARG 322 HB3 0.04 -0.04 -0.08 -0.04 1.80 1.68 1r3nG1 ARG 322 HG2 0.11 0.06 -0.09 -0.04 1.67 1.71 1r3nG1 ARG 322 HG3 0.22 0.10 0.02 -0.04 1.67 1.97 1r3nG1 ARG 322 HD2 0.15 -0.05 -0.27 -0.04 3.22 3.01 1r3nG1 ARG 322 HD3 0.06 -0.06 -0.15 -0.04 3.22 3.03 1r3nG1 HIS 323 H 0.06 0.55 0.18 -0.55 8.41 8.65 1r3nG1 HIS 323 HA -0.11 0.17 0.44 -0.75 4.63 4.37 1r3nG1 HIS 323 HB2 -0.03 0.08 -0.12 -0.04 3.26 3.16 1r3nG1 HIS 323 HB3 -0.08 0.00 -0.02 -0.04 3.20 3.06 1r3nG1 HIS 323 HD2 -0.00 0.03 -0.23 -0.04 6.97 6.72 1r3nG1 HIS 323 HE1 -0.08 -0.03 0.04 -0.04 7.75 7.64 1r3nG1 PRO 324 HA -0.80 0.02 0.53 -0.51 4.44 3.68 1r3nG1 PRO 324 HB2 -0.58 0.02 0.02 -0.04 2.28 1.70 1r3nG1 PRO 324 HB3 -2.27 0.03 0.06 -0.04 2.02 -0.21 1r3nG1 PRO 324 HG2 -0.82 0.11 0.09 -0.04 2.03 1.37 1r3nG1 PRO 324 HG3 -1.28 0.02 0.06 -0.04 2.03 0.78 1r3nG1 PRO 324 HD2 -1.88 0.19 0.24 -0.04 3.68 2.19 1r3nG1 PRO 324 HD3 -0.71 0.18 0.18 -0.04 3.65 3.25 1r3nG1 SER 325 H 0.73 0.15 -0.22 -0.55 8.46 8.57 1r3nG1 SER 325 HA 0.01 0.21 0.86 -0.75 4.49 4.82 1r3nG1 SER 325 HB2 0.05 0.13 0.05 -0.04 3.95 4.14 1r3nG1 SER 325 HB3 0.12 0.11 0.10 -0.04 3.93 4.21 1r3nG1 ASP 326 H -0.02 0.25 0.21 -0.55 8.40 8.29 1r3nG1 ASP 326 HA -0.05 0.14 0.52 -0.75 4.63 4.48 1r3nG1 ASP 326 HB2 -0.04 0.01 0.16 -0.04 2.71 2.81 1r3nG1 ASP 326 HB3 -0.05 0.06 0.09 -0.04 2.70 2.76 1r3nG1 ASP 327 H -0.06 0.09 -0.07 -0.55 8.40 7.82 1r3nG1 ASP 327 HA -0.08 0.13 0.42 -0.75 4.63 4.35 1r3nG1 ASP 327 HB2 -0.07 -0.03 0.06 -0.04 2.71 2.63 1r3nG1 ASP 327 HB3 -0.07 0.08 -0.03 -0.04 2.70 2.64 1r3nG1 VAL 328 H -0.19 0.07 -0.21 -0.55 8.24 7.36 1r3nG1 VAL 328 HA -0.26 0.11 0.49 -0.75 4.13 3.71 1r3nG1 VAL 328 HB -1.10 0.01 0.04 -0.04 2.12 1.02 1r3nG1 VAL 328 HG13 -0.43 0.06 0.01 -0.04 0.97 0.56 1r3nG1 VAL 328 HG23 -0.21 0.00 0.02 -0.04 0.95 0.72 1r3nG1 LEU 329 H -0.18 0.34 -0.34 -0.55 8.37 7.64 1r3nG1 LEU 329 HA -0.12 0.06 0.39 -0.75 4.35 3.94 1r3nG1 LEU 329 HB2 -0.02 0.09 0.02 -0.04 1.64 1.69 1r3nG1 LEU 329 HB3 -0.07 0.14 0.09 -0.04 1.64 1.76 1r3nG1 LEU 329 HG -0.04 -0.04 -0.28 -0.04 1.64 1.24 1r3nG1 LEU 329 HD13 0.10 -0.01 -0.26 -0.04 0.93 0.71 1r3nG1 LEU 329 HD23 -0.02 -0.00 -0.26 -0.04 0.89 0.56 1r3nG1 ALA 330 H -0.13 0.45 -0.17 -0.55 8.40 8.01 1r3nG1 ALA 330 HA -0.12 0.02 0.41 -0.75 4.34 3.89 1r3nG1 ALA 330 HB3 -0.09 0.05 0.10 -0.04 1.41 1.42 1r3nG1 THR 331 H -0.20 0.38 -0.29 -0.55 8.28 7.62 1r3nG1 THR 331 HA -0.18 0.02 0.42 -0.75 4.39 3.90 1r3nG1 THR 331 HB -0.38 0.12 0.13 -0.04 4.32 4.16 1r3nG1 THR 331 HG23 -0.17 -0.01 -0.04 -0.04 1.22 0.96 1r3nG1 MET 332 H -0.36 0.55 -0.22 -0.55 8.47 7.90 1r3nG1 MET 332 HA -0.42 0.03 0.36 -0.75 4.52 3.74 1r3nG1 MET 332 HB2 -0.28 0.17 0.21 -0.04 2.15 2.21 1r3nG1 MET 332 HB3 -0.44 -0.03 -0.06 -0.04 2.03 1.46 1r3nG1 MET 332 HG2 -0.07 -0.06 -0.11 -0.04 2.63 2.34 1r3nG1 MET 332 HG3 -0.18 0.02 -0.06 -0.04 2.56 2.29 1r3nG1 MET 332 HE3 0.25 -0.02 -0.07 -0.04 2.10 2.21 1r3nG1 LEU 333 H -0.31 0.51 -0.20 -0.55 8.37 7.82 1r3nG1 LEU 333 HA -0.52 0.01 0.39 -0.75 4.35 3.48 1r3nG1 LEU 333 HB2 -0.17 0.10 0.07 -0.04 1.64 1.61 1r3nG1 LEU 333 HB3 -0.15 -0.05 -0.00 -0.04 1.64 1.39 1r3nG1 LEU 333 HG -0.27 0.18 0.02 -0.04 1.64 1.53 1r3nG1 LEU 333 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.73 1r3nG1 LEU 333 HD23 -0.21 -0.02 -0.06 -0.04 0.89 0.56 1r3nG1 LYS 334 H -0.19 0.51 -0.17 -0.55 8.42 8.02 1r3nG1 LYS 334 HA -0.10 0.02 0.46 -0.75 4.32 3.94 1r3nG1 LYS 334 HB2 -0.12 0.22 0.17 -0.04 1.87 2.10 1r3nG1 LYS 334 HB3 -0.11 0.05 0.01 -0.04 1.79 1.70 1r3nG1 LYS 334 HG2 -0.06 -0.04 0.05 -0.04 1.46 1.37 1r3nG1 LYS 334 HG3 -0.07 -0.00 -0.00 -0.04 1.46 1.35 1r3nG1 LYS 334 HD2 -0.06 0.02 -0.08 -0.04 1.69 1.53 1r3nG1 LYS 334 HD3 -0.05 -0.05 -0.04 -0.04 1.68 1.50 1r3nG1 LYS 334 HE2 -0.03 -0.00 -0.03 -0.04 2.99 2.89 1r3nG1 LYS 334 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1r3nG1 GLU 335 H -0.20 0.52 -0.22 -0.55 8.60 8.16 1r3nG1 GLU 335 HA -0.09 0.04 0.43 -0.75 4.29 3.91 1r3nG1 GLU 335 HB2 -0.15 0.15 0.14 -0.04 2.09 2.19 1r3nG1 GLU 335 HB3 -0.06 -0.04 -0.03 -0.04 1.99 1.82 1r3nG1 GLU 335 HG2 -0.04 -0.05 -0.00 -0.04 2.34 2.20 1r3nG1 GLU 335 HG3 -0.07 0.10 0.02 -0.04 2.34 2.34 1r3nG1 ALA 336 H -0.30 0.52 -0.15 -0.55 8.40 7.92 1r3nG1 ALA 336 HA -0.40 0.04 0.50 -0.75 4.34 3.72 1r3nG1 ALA 336 HB3 -0.50 0.03 0.08 -0.04 1.41 0.98 1r3nG1 ALA 337 H -0.24 0.64 -0.11 -0.55 8.40 8.15 1r3nG1 ALA 337 HA -0.07 -0.02 0.35 -0.75 4.34 3.84 1r3nG1 ALA 337 HB3 0.00 0.03 0.08 -0.04 1.41 1.49 1r3nG1 ALA 338 H -0.10 0.43 -0.36 -0.55 8.40 7.82 1r3nG1 ALA 338 HA 0.01 0.03 0.45 -0.75 4.34 4.07 1r3nG1 ALA 338 HB3 -0.04 0.04 0.07 -0.04 1.41 1.44 1r3nG1 GLU 339 H -0.13 0.46 -0.20 -0.55 8.60 8.19 1r3nG1 GLU 339 HA 0.00 0.04 0.48 -0.75 4.29 4.06 1r3nG1 GLU 339 HB2 -0.06 0.05 0.10 -0.04 2.09 2.14 1r3nG1 GLU 339 HB3 -0.15 0.08 0.15 -0.04 1.99 2.04 1r3nG1 GLU 339 HG2 -0.00 -0.00 -0.04 -0.04 2.34 2.25 1r3nG1 GLU 339 HG3 0.08 -0.04 -0.12 -0.04 2.34 2.22 1r3nG1 PHE 340 H -0.09 0.63 -0.14 -0.55 8.34 8.18 1r3nG1 PHE 340 HA -0.15 0.01 0.49 -0.75 4.62 4.21 1r3nG1 PHE 340 HB2 -0.25 0.12 0.09 -0.04 3.15 3.07 1r3nG1 PHE 340 HB3 -0.82 -0.04 -0.06 -0.04 3.06 2.09 1r3nG1 PHE 340 HD2 -0.12 -0.03 -0.15 -0.04 7.28 6.94 1r3nG1 PHE 340 HE2 0.04 0.05 -0.04 -0.04 7.38 7.39 1r3nG1 PHE 340 HZ 0.11 -0.01 -0.13 -0.04 7.32 7.26 1r3nG1 ASP 341 H 0.11 0.58 -0.16 -0.55 8.40 8.38 1r3nG1 ASP 341 HA 0.22 0.00 0.34 -0.75 4.63 4.44 1r3nG1 ASP 341 HB2 0.09 0.11 0.18 -0.04 2.71 3.05 1r3nG1 ASP 341 HB3 0.09 -0.03 -0.03 -0.04 2.70 2.70 1r3nG1 ARG 342 H 0.06 0.18 -0.69 -0.55 8.46 7.46 1r3nG1 ARG 342 HA 0.04 0.09 0.63 -0.75 4.34 4.35 1r3nG1 ARG 342 HB2 0.02 0.16 0.11 -0.04 1.90 2.15 1r3nG1 ARG 342 HB3 0.03 0.05 0.13 -0.04 1.80 1.96 1r3nG1 ARG 342 HG2 0.02 -0.03 -0.06 -0.04 1.67 1.55 1r3nG1 ARG 342 HG3 0.02 -0.01 0.01 -0.04 1.67 1.64 1r3nG1 ARG 342 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.13 1r3nG1 ARG 342 HD3 0.01 0.01 -0.02 -0.04 3.22 3.18 1r3nG1 LEU 343 H 0.05 0.60 0.06 -0.55 8.37 8.53 1r3nG1 LEU 343 HA 0.02 0.01 0.36 -0.75 4.35 3.98 1r3nG1 LEU 343 HB2 0.04 0.08 0.19 -0.04 1.64 1.90 1r3nG1 LEU 343 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 1r3nG1 LEU 343 HG 0.04 0.03 0.06 -0.04 1.64 1.73 1r3nG1 LEU 343 HD13 0.08 -0.02 -0.16 -0.04 0.93 0.79 1r3nG1 LEU 343 HD23 0.00 -0.02 0.00 -0.04 0.89 0.84 1r3nG1 ILE 344 H 0.02 0.55 -0.23 -0.55 8.25 8.04 1r3nG1 ILE 344 HA 0.01 -0.03 0.20 -0.75 4.18 3.62 1r3nG1 ILE 344 HB 0.01 0.09 -0.01 -0.04 1.89 1.93 1r3nG1 ILE 344 HG12 0.22 -0.11 -0.32 -0.04 1.49 1.24 1r3nG1 ILE 344 HG13 0.10 0.11 -0.34 -0.04 1.21 1.03 1r3nG1 ILE 344 HG23 0.14 0.01 -0.20 -0.04 0.93 0.85 1r3nG1 ILE 344 HD13 0.04 -0.01 -0.20 -0.04 0.88 0.67 1r3nG1 LYS 345 H 0.04 0.31 -0.72 -0.55 8.42 7.50 1r3nG1 LYS 345 HA 0.04 0.10 0.76 -0.75 4.32 4.47 1r3nG1 LYS 345 HB2 0.04 0.17 0.06 -0.04 1.87 2.10 1r3nG1 LYS 345 HB3 0.03 -0.06 0.01 -0.04 1.79 1.72 1r3nG1 LYS 345 HG2 0.04 -0.07 0.07 -0.04 1.46 1.45 1r3nG1 LYS 345 HG3 0.05 0.03 0.00 -0.04 1.46 1.50 1r3nG1 LYS 345 HD2 0.05 0.09 0.06 -0.04 1.69 1.84 1r3nG1 LYS 345 HD3 0.04 -0.08 0.03 -0.04 1.68 1.62 1r3nG1 LYS 345 HE2 0.06 -0.05 -0.00 -0.04 2.99 2.96 1r3nG1 LYS 345 HE3 0.08 -0.01 -0.08 -0.04 2.99 2.94 1r3nG1 ILE 346 H 0.02 0.47 -0.16 -0.55 8.25 8.03 1r3nG1 ILE 346 HA 0.01 0.05 0.61 -0.75 4.18 4.10 1r3nG1 ILE 346 HB 0.00 0.05 0.25 -0.04 1.89 2.15 1r3nG1 ILE 346 HG12 0.02 0.25 0.07 -0.04 1.49 1.78 1r3nG1 ILE 346 HG13 0.01 -0.08 -0.02 -0.04 1.21 1.07 1r3nG1 ILE 346 HG23 -0.00 -0.03 -0.05 -0.04 0.93 0.80 1r3nG1 ILE 346 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 1r3nG1 ASN 347 H 0.02 0.38 0.01 -0.55 8.53 8.39 1r3nG1 ASN 347 HA 0.03 -0.04 0.50 -0.75 4.76 4.50 1r3nG1 ASN 347 HB2 0.03 0.09 -0.35 -0.04 2.88 2.62 1r3nG1 ASN 347 HB3 0.04 0.29 -0.13 -0.04 2.79 2.95 1r3nG1 ASN 347 HD21 0.07 0.65 0.19 -0.04 7.03 7.89 1r3nG1 ASN 347 HD22 0.05 0.28 -0.14 -0.04 7.74 7.89 1r3nG1 ASP 348 H 0.04 0.12 0.10 -0.55 8.40 8.11 1r3nG1 ASP 348 HA 0.03 0.05 0.38 -0.75 4.63 4.33 1r3nG1 ASP 348 HB2 0.07 -0.02 0.10 -0.04 2.71 2.82 1r3nG1 ASP 348 HB3 0.05 0.09 0.05 -0.04 2.70 2.84 1r3nG1 GLY 349 H 0.06 0.05 -0.22 -0.55 8.43 7.78 1r3nG1 GLY 349 HA2 0.04 0.18 0.46 -0.51 4.01 4.18 1r3nG1 GLY 349 HA3 0.05 0.02 0.11 -0.51 4.01 3.69 1r3nG1 GLY 350 H 0.04 0.36 -0.64 -0.55 8.43 7.63 1r3nG1 GLY 350 HA2 0.03 -0.05 0.33 -0.51 4.01 3.81 1r3nG1 GLY 350 HA3 0.03 0.16 0.79 -0.51 4.01 4.47 1r3nG1 ALA 351 H 0.03 0.03 0.15 -0.55 8.40 8.07 1r3nG1 ALA 351 HA 0.04 0.09 0.54 -0.75 4.34 4.26 1r3nG1 ALA 351 HB3 0.04 0.01 0.15 -0.04 1.41 1.57 1r3nG1 LEU 352 H 0.05 0.28 0.25 -0.55 8.37 8.40 1r3nG1 LEU 352 HA 0.07 0.13 0.74 -0.75 4.35 4.53 1r3nG1 LEU 352 HB2 0.06 -0.01 0.08 -0.04 1.64 1.73 1r3nG1 LEU 352 HB3 0.08 0.02 0.17 -0.04 1.64 1.87 1r3nG1 LEU 352 HG 0.06 0.02 0.02 -0.04 1.64 1.69 1r3nG1 LEU 352 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.88 1r3nG1 LEU 352 HD23 0.04 -0.06 -0.44 -0.04 0.89 0.38 1r3nG1 SER 353 H 0.13 0.44 0.35 -0.55 8.46 8.83 1r3nG1 SER 353 HA 0.16 0.16 0.67 -0.75 4.49 4.73 1r3nG1 SER 353 HB2 0.09 -0.02 0.13 -0.04 3.95 4.11 1r3nG1 SER 353 HB3 0.09 0.08 -0.15 -0.04 3.93 3.90 1r3nG1 TYR 354 H 0.14 0.28 0.21 -0.55 8.29 8.37 1r3nG1 TYR 354 HA -0.02 0.28 0.96 -0.75 4.56 5.03 1r3nG1 TYR 354 HB2 -0.04 0.03 0.03 -0.04 3.06 3.04 1r3nG1 TYR 354 HB3 0.00 -0.03 -0.26 -0.04 2.98 2.65 1r3nG1 TYR 354 HD2 0.04 0.03 -0.16 -0.04 7.15 7.01 1r3nG1 TYR 354 HE2 0.14 -0.01 -0.16 -0.04 6.85 6.79 1r3nG1 GLU 355 H 0.01 0.57 0.41 -0.55 8.60 9.04 1r3nG1 GLU 355 HA -0.22 0.16 0.91 -0.75 4.29 4.38 1r3nG1 GLU 355 HB2 0.07 -0.00 0.12 -0.04 2.09 2.23 1r3nG1 GLU 355 HB3 0.00 0.03 -0.04 -0.04 1.99 1.95 1r3nG1 GLU 355 HG2 -0.01 0.02 0.06 -0.04 2.34 2.37 1r3nG1 GLU 355 HG3 -0.03 0.07 0.02 -0.04 2.34 2.36 1r3nG1 SER 356 H -0.08 0.25 0.24 -0.55 8.46 8.33 1r3nG1 SER 356 HA 0.05 0.30 1.07 -0.75 4.49 5.16 1r3nG1 SER 356 HB2 0.08 -0.01 -0.04 -0.04 3.95 3.94 1r3nG1 SER 356 HB3 0.07 -0.01 -0.08 -0.04 3.93 3.87 1r3nG1 GLU 357 H 0.04 0.40 0.30 -0.55 8.60 8.79 1r3nG1 GLU 357 HA 0.03 0.11 0.79 -0.75 4.29 4.46 1r3nG1 GLU 357 HB2 0.02 0.03 -0.18 -0.04 2.09 1.92 1r3nG1 GLU 357 HB3 0.03 -0.05 0.09 -0.04 1.99 2.01 1r3nG1 GLU 357 HG2 0.04 0.14 -0.13 -0.04 2.34 2.36 1r3nG1 GLU 357 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1r3nG1 THR 358 H 0.05 0.16 0.13 -0.55 8.28 8.08 1r3nG1 THR 358 HA 0.11 0.14 0.82 -0.75 4.39 4.70 1r3nG1 THR 358 HB 0.04 0.02 0.10 -0.04 4.32 4.44 1r3nG1 THR 358 HG23 0.06 -0.00 -0.05 -0.04 1.22 1.19 1r3nG1 LEU 359 H 0.18 0.57 0.30 -0.55 8.37 8.87 1r3nG1 LEU 359 HA 0.12 0.12 0.60 -0.75 4.35 4.43 1r3nG1 LEU 359 HB2 0.28 -0.02 -0.10 -0.04 1.64 1.76 1r3nG1 LEU 359 HB3 0.33 0.00 -0.11 -0.04 1.64 1.83 1r3nG1 LEU 359 HG 0.09 0.02 -0.14 -0.04 1.64 1.56 1r3nG1 LEU 359 HD13 0.04 -0.02 -0.22 -0.04 0.93 0.69 1r3nG1 LEU 359 HD23 0.10 0.00 -0.05 -0.04 0.89 0.90 1r3nG1 GLN 360 H 0.23 0.33 0.28 -0.55 8.47 8.76 1r3nG1 GLN 360 HA 0.03 0.14 0.63 -0.75 4.36 4.41 1r3nG1 GLN 360 HB2 0.26 0.07 -0.35 -0.04 2.15 2.09 1r3nG1 GLN 360 HB3 0.02 -0.07 -0.09 -0.04 2.02 1.83 1r3nG1 GLN 360 HG2 -0.22 0.01 -0.10 -0.04 2.40 2.05 1r3nG1 GLN 360 HG3 -0.06 0.02 0.13 -0.04 2.39 2.45 1r3nG1 GLN 360 HE21 0.26 -0.01 -0.05 -0.04 6.97 7.12 1r3nG1 GLN 360 HE22 -0.16 -0.05 -0.09 -0.04 7.69 7.35 1r3nG1 VAL 361 H -0.17 0.34 0.22 -0.55 8.24 8.08 1r3nG1 VAL 361 HA -0.29 0.17 0.93 -0.75 4.13 4.18 1r3nG1 VAL 361 HB -0.08 -0.06 -0.09 -0.04 2.12 1.84 1r3nG1 VAL 361 HG13 -0.14 -0.00 -0.13 -0.04 0.97 0.66 1r3nG1 VAL 361 HG23 -0.06 0.02 0.07 -0.04 0.95 0.94 1r3nG1 SER 362 H -0.58 0.66 0.29 -0.55 8.46 8.28 1r3nG1 SER 362 HA -0.33 0.12 0.48 -0.75 4.49 4.00 1r3nG1 SER 362 HB2 -0.55 0.07 0.11 -0.04 3.95 3.54 1r3nG1 SER 362 HB3 -1.60 -0.09 -0.01 -0.04 3.93 2.19 1r3nG1 PRO 363 HA -0.12 -0.00 0.60 -0.51 4.44 4.41 1r3nG1 PRO 363 HB2 -0.08 0.14 -0.04 -0.04 2.28 2.26 1r3nG1 PRO 363 HB3 -0.07 -0.03 0.14 -0.04 2.02 2.01 1r3nG1 PRO 363 HG2 -0.09 0.08 0.05 -0.04 2.03 2.04 1r3nG1 PRO 363 HG3 -0.10 0.01 0.05 -0.04 2.03 1.95 1r3nG1 PRO 363 HD2 -0.15 0.15 0.16 -0.04 3.68 3.80 1r3nG1 PRO 363 HD3 -0.18 0.12 0.08 -0.04 3.65 3.63 1r3nG1 ALA 364 H -0.05 -0.02 0.17 -0.55 8.40 7.95 1r3nG1 ALA 364 HA -0.03 0.19 0.32 -0.75 4.34 4.06 1r3nG1 ALA 364 HB3 0.02 -0.03 0.13 -0.04 1.41 1.49 1r3nG1 VAL 365 H -0.03 0.50 0.24 -0.55 8.24 8.41 1r3nG1 VAL 365 HA -0.08 0.18 0.84 -0.75 4.13 4.33 1r3nG1 VAL 365 HB -0.24 -0.18 0.18 -0.04 2.12 1.84 1r3nG1 VAL 365 HG13 -0.23 -0.01 -0.21 -0.04 0.97 0.48 1r3nG1 VAL 365 HG23 -0.06 0.03 -0.03 -0.04 0.95 0.85 1r3nG1 ASN 366 H -0.06 0.26 0.12 -0.55 8.53 8.30 1r3nG1 ASN 366 HA -0.17 0.14 1.01 -0.75 4.76 4.99 1r3nG1 ASN 366 HB2 -0.02 -0.01 0.17 -0.04 2.88 2.98 1r3nG1 ASN 366 HB3 -0.05 0.09 0.06 -0.04 2.79 2.84 1r3nG1 ASN 366 HD21 0.09 -0.04 -0.08 -0.04 7.03 6.96 1r3nG1 ASN 366 HD22 0.02 0.06 -0.07 -0.04 7.74 7.71 1r3nG1 PHE 367 H -0.21 0.47 0.22 -0.55 8.34 8.27 1r3nG1 PHE 367 HA -0.06 0.08 0.57 -0.75 4.62 4.46 1r3nG1 PHE 367 HB2 -0.17 0.06 -0.01 -0.04 3.15 2.98 1r3nG1 PHE 367 HB3 -0.16 0.13 0.27 -0.04 3.06 3.27 1r3nG1 PHE 367 HD2 -0.15 0.14 -0.24 -0.04 7.28 6.99 1r3nG1 PHE 367 HE2 -0.14 0.04 -0.27 -0.04 7.38 6.96 1r3nG1 PHE 367 HZ -0.10 -0.12 -0.28 -0.04 7.32 6.78 1r3nG1 HIS 368 H 0.16 0.41 0.38 -0.55 8.41 8.82 1r3nG1 HIS 368 HA 0.02 0.14 0.45 -0.75 4.63 4.48 1r3nG1 HIS 368 HB2 0.01 0.04 0.35 -0.04 3.26 3.62 1r3nG1 HIS 368 HB3 -0.04 -0.17 0.16 -0.04 3.20 3.11 1r3nG1 HIS 368 HD2 0.05 0.16 0.04 -0.04 6.97 7.18 1r3nG1 HIS 368 HE1 0.07 0.07 0.05 -0.04 7.75 7.89 1r3nG1 GLU 369 H -0.43 0.22 0.23 -0.55 8.60 8.08 1r3nG1 GLU 369 HA -0.07 0.09 0.37 -0.75 4.29 3.93 1r3nG1 GLU 369 HB2 -0.08 0.04 0.13 -0.04 2.09 2.14 1r3nG1 GLU 369 HB3 -0.18 0.04 0.20 -0.04 1.99 2.00 1r3nG1 GLU 369 HG2 -0.05 0.02 -0.43 -0.04 2.34 1.84 1r3nG1 GLU 369 HG3 -0.04 0.02 -0.03 -0.04 2.34 2.25 1r3nG1 VAL 370 H 0.24 0.09 -0.16 -0.55 8.24 7.87 1r3nG1 VAL 370 HA -0.05 0.13 0.52 -0.75 4.13 3.98 1r3nG1 VAL 370 HB 0.30 -0.03 0.07 -0.04 2.12 2.41 1r3nG1 VAL 370 HG13 -0.26 0.03 -0.12 -0.04 0.97 0.57 1r3nG1 VAL 370 HG23 0.03 0.02 0.01 -0.04 0.95 0.97 1r3nG1 CYS 371 H 0.15 0.10 -0.21 -0.55 8.50 7.99 1r3nG1 CYS 371 HA 0.13 0.09 0.38 -0.75 4.58 4.44 1r3nG1 CYS 371 HB2 -0.18 0.16 -0.12 -0.04 2.97 2.79 1r3nG1 CYS 371 HB3 -0.68 -0.03 -0.21 -0.04 2.97 2.00 1r3nG1 ILE 372 H -0.04 0.55 -0.17 -0.55 8.25 8.04 1r3nG1 ILE 372 HA -0.11 0.03 0.42 -0.75 4.18 3.76 1r3nG1 ILE 372 HB -0.04 0.11 0.09 -0.04 1.89 2.01 1r3nG1 ILE 372 HG12 -0.04 0.40 -0.15 -0.04 1.49 1.65 1r3nG1 ILE 372 HG13 -0.07 0.00 -0.12 -0.04 1.21 0.99 1r3nG1 ILE 372 HG23 -0.06 -0.02 -0.15 -0.04 0.93 0.66 1r3nG1 ILE 372 HD13 -0.07 -0.06 -0.00 -0.04 0.88 0.71 1r3nG1 GLU 373 H -0.00 0.45 -0.24 -0.55 8.60 8.26 1r3nG1 GLU 373 HA 0.03 -0.01 0.43 -0.75 4.29 3.99 1r3nG1 GLU 373 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 1r3nG1 GLU 373 HB3 -0.01 0.11 0.13 -0.04 1.99 2.18 1r3nG1 GLU 373 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 1r3nG1 GLU 373 HG3 0.05 -0.03 -0.05 -0.04 2.34 2.27 1r3nG1 CYS 374 H 0.08 0.42 -0.26 -0.55 8.50 8.18 1r3nG1 CYS 374 HA 0.10 0.06 0.46 -0.75 4.58 4.45 1r3nG1 CYS 374 HB2 0.35 0.09 0.15 -0.04 2.97 3.52 1r3nG1 CYS 374 HB3 0.26 0.06 0.00 -0.04 2.97 3.25 1r3nG1 VAL 375 H 0.09 0.52 -0.17 -0.55 8.24 8.13 1r3nG1 VAL 375 HA 0.08 0.04 0.43 -0.75 4.13 3.93 1r3nG1 VAL 375 HB -0.06 0.16 0.19 -0.04 2.12 2.37 1r3nG1 VAL 375 HG13 -0.08 -0.02 -0.10 -0.04 0.97 0.72 1r3nG1 VAL 375 HG23 -0.03 0.06 -0.04 -0.04 0.95 0.90 1r3nG1 SER 376 H -0.02 0.67 -0.04 -0.55 8.46 8.53 1r3nG1 SER 376 HA -0.27 -0.04 0.36 -0.75 4.49 3.78 1r3nG1 SER 376 HB2 0.02 0.12 0.17 -0.04 3.95 4.21 1r3nG1 SER 376 HB3 0.13 0.02 -0.04 -0.04 3.93 4.00 1r3nG1 ARG 377 H 0.06 0.67 -0.13 -0.55 8.46 8.51 1r3nG1 ARG 377 HA 0.16 -0.02 0.33 -0.75 4.34 4.07 1r3nG1 ARG 377 HB2 0.08 0.14 0.14 -0.04 1.90 2.22 1r3nG1 ARG 377 HB3 0.07 0.07 -0.01 -0.04 1.80 1.89 1r3nG1 ARG 377 HG2 0.09 -0.04 0.06 -0.04 1.67 1.75 1r3nG1 ARG 377 HG3 0.08 -0.04 0.01 -0.04 1.67 1.68 1r3nG1 ARG 377 HD2 0.06 -0.01 -0.03 -0.04 3.22 3.20 1r3nG1 ARG 377 HD3 0.06 0.05 -0.10 -0.04 3.22 3.19 1r3nG1 SER 378 H 0.03 0.32 -0.50 -0.55 8.46 7.76 1r3nG1 SER 378 HA 0.01 0.09 0.48 -0.75 4.49 4.32 1r3nG1 SER 378 HB2 0.01 0.05 0.14 -0.04 3.95 4.11 1r3nG1 SER 378 HB3 -0.01 -0.04 0.03 -0.04 3.93 3.86 1r3nG1 ALA 379 H -0.05 0.54 -0.07 -0.55 8.40 8.27 1r3nG1 ALA 379 HA 0.14 0.02 0.36 -0.75 4.34 4.10 1r3nG1 ALA 379 HB3 -0.18 -0.01 0.04 -0.04 1.41 1.22 1r3nG1 PHE 380 H -0.06 0.75 0.03 -0.55 8.34 8.51 1r3nG1 PHE 380 HA 0.07 0.09 0.34 -0.75 4.62 4.37 1r3nG1 PHE 380 HB2 0.03 0.10 0.03 -0.04 3.15 3.27 1r3nG1 PHE 380 HB3 0.03 -0.04 0.01 -0.04 3.06 3.02 1r3nG1 PHE 380 HD2 0.04 0.03 -0.12 -0.04 7.28 7.19 1r3nG1 PHE 380 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1r3nG1 PHE 380 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.22 1r3nG1 ALA 381 H 0.10 0.27 -0.64 -0.55 8.40 7.58 1r3nG1 ALA 381 HA 0.05 0.05 0.60 -0.75 4.34 4.29 1r3nG1 ALA 381 HB3 0.02 0.03 0.09 -0.04 1.41 1.50 1r3nG1 GLN 382 H -0.02 0.33 -0.34 -0.55 8.47 7.90 1r3nG1 GLN 382 HA -0.23 0.14 0.84 -0.75 4.36 4.36 1r3nG1 GLN 382 HB2 -0.26 0.14 0.05 -0.04 2.15 2.04 1r3nG1 GLN 382 HB3 -0.82 -0.14 0.02 -0.04 2.02 1.05 1r3nG1 GLN 382 HG2 -0.23 -0.06 -0.03 -0.04 2.40 2.04 1r3nG1 GLN 382 HG3 -0.14 0.04 -0.29 -0.04 2.39 1.96 1r3nG1 GLN 382 HE21 -0.17 0.05 -0.02 -0.04 6.97 6.79 1r3nG1 GLN 382 HE22 -0.16 -0.03 -0.03 -0.04 7.69 7.43 1r3nG1 PHE 383 H 0.08 0.37 0.07 -0.55 8.34 8.31 1r3nG1 PHE 383 HA 0.03 0.08 0.78 -0.75 4.62 4.76 1r3nG1 PHE 383 HB2 0.01 0.06 -0.10 -0.04 3.15 3.09 1r3nG1 PHE 383 HB3 0.03 -0.08 0.01 -0.04 3.06 2.98 1r3nG1 PHE 383 HD2 -0.01 -0.00 -0.00 -0.04 7.28 7.22 1r3nG1 PHE 383 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 1r3nG1 PHE 383 HZ -0.02 -0.11 0.02 -0.04 7.32 7.17 1r3nG1 LYS 384 H 0.21 0.09 0.11 -0.55 8.42 8.28 1r3nG1 LYS 384 HA 0.12 0.18 0.60 -0.75 4.32 4.46 1r3nG1 LYS 384 HB2 0.10 0.02 0.14 -0.04 1.87 2.09 1r3nG1 LYS 384 HB3 0.08 -0.11 0.01 -0.04 1.79 1.73 1r3nG1 LYS 384 HG2 0.06 0.09 0.01 -0.04 1.46 1.58 1r3nG1 LYS 384 HG3 0.06 0.03 0.03 -0.04 1.46 1.53 1r3nG1 LYS 384 HD2 0.04 -0.05 0.04 -0.04 1.69 1.68 1r3nG1 LYS 384 HD3 0.04 0.00 0.08 -0.04 1.68 1.76 1r3nG1 LYS 384 HE2 0.03 0.00 0.01 -0.04 2.99 2.99 1r3nG1 LYS 384 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 1r3nG1 LYS 385 H 0.09 0.18 0.18 -0.55 8.42 8.31 1r3nG1 LYS 385 HA 0.31 0.11 0.34 -0.75 4.32 4.32 1r3nG1 LYS 385 HB2 0.00 0.02 0.19 -0.04 1.87 2.04 1r3nG1 LYS 385 HB3 0.04 0.00 0.05 -0.04 1.79 1.84 1r3nG1 LYS 385 HG2 0.04 0.02 0.02 -0.04 1.46 1.50 1r3nG1 LYS 385 HG3 -0.18 0.02 0.08 -0.04 1.46 1.35 1r3nG1 LYS 385 HD2 -0.05 -0.01 0.02 -0.04 1.69 1.61 1r3nG1 LYS 385 HD3 -0.10 -0.00 0.01 -0.04 1.68 1.55 1r3nG1 LYS 385 HE2 -0.28 0.03 0.05 -0.04 2.99 2.75 1r3nG1 LYS 385 HE3 -0.11 -0.00 0.04 -0.04 2.99 2.87 1r3nG1 ASP 386 H 0.08 0.04 -0.27 -0.55 8.40 7.70 1r3nG1 ASP 386 HA 0.06 0.16 0.44 -0.75 4.63 4.54 1r3nG1 ASP 386 HB2 0.04 0.05 -0.01 -0.04 2.71 2.74 1r3nG1 ASP 386 HB3 0.03 0.04 0.12 -0.04 2.70 2.85 1r3nG1 GLN 387 H 0.09 0.56 -0.37 -0.55 8.47 8.20 1r3nG1 GLN 387 HA -0.01 0.26 0.91 -0.75 4.36 4.76 1r3nG1 GLN 387 HB2 0.08 0.07 0.10 -0.04 2.15 2.37 1r3nG1 GLN 387 HB3 -0.10 -0.10 0.10 -0.04 2.02 1.88 1r3nG1 GLN 387 HG2 -0.05 -0.03 0.10 -0.04 2.40 2.38 1r3nG1 GLN 387 HG3 0.01 0.12 -0.01 -0.04 2.39 2.48 1r3nG1 GLN 387 HE21 0.10 -0.01 0.03 -0.04 6.97 7.04 1r3nG1 GLN 387 HE22 0.07 -0.01 -0.04 -0.04 7.69 7.67 1r3nG1 VAL 388 H 0.07 0.43 -0.11 -0.55 8.24 8.09 1r3nG1 VAL 388 HA -0.08 0.14 0.91 -0.75 4.13 4.34 1r3nG1 VAL 388 HB 0.11 0.07 0.01 -0.04 2.12 2.27 1r3nG1 VAL 388 HG13 -0.38 -0.03 -0.11 -0.04 0.97 0.40 1r3nG1 VAL 388 HG23 0.06 0.03 -0.27 -0.04 0.95 0.74 1r3nG1 ARG 389 H -0.05 0.48 0.30 -0.55 8.46 8.64 1r3nG1 ARG 389 HA 0.03 0.14 0.78 -0.75 4.34 4.53 1r3nG1 ARG 389 HB2 0.01 0.04 -0.28 -0.04 1.90 1.63 1r3nG1 ARG 389 HB3 0.01 -0.10 -0.09 -0.04 1.80 1.58 1r3nG1 ARG 389 HG2 0.03 -0.02 0.13 -0.04 1.67 1.77 1r3nG1 ARG 389 HG3 0.03 0.04 0.02 -0.04 1.67 1.72 1r3nG1 ARG 389 HD2 0.03 -0.03 -0.07 -0.04 3.22 3.10 1r3nG1 ARG 389 HD3 0.04 -0.12 -0.16 -0.04 3.22 2.94 1r3nG1 GLN 390 H 0.01 0.17 0.16 -0.55 8.47 8.26 1r3nG1 GLN 390 HA -0.06 0.22 0.90 -0.75 4.36 4.66 1r3nG1 GLN 390 HB2 -0.08 0.04 0.13 -0.04 2.15 2.20 1r3nG1 GLN 390 HB3 -0.01 -0.01 0.16 -0.04 2.02 2.11 1r3nG1 GLN 390 HG2 -0.03 -0.01 -0.02 -0.04 2.40 2.31 1r3nG1 GLN 390 HG3 -0.12 0.01 -0.39 -0.04 2.39 1.85 1r3nG1 GLN 390 HE21 -0.25 0.01 -0.05 -0.04 6.97 6.65 1r3nG1 GLN 390 HE22 -0.33 -0.04 -0.13 -0.04 7.69 7.15 1r3nG1 ILE 391 H -0.08 0.64 0.32 -0.55 8.25 8.58 1r3nG1 ILE 391 HA 0.07 0.13 0.75 -0.75 4.18 4.38 1r3nG1 ILE 391 HB 0.09 0.05 -0.44 -0.04 1.89 1.54 1r3nG1 ILE 391 HG12 0.22 0.04 -0.13 -0.04 1.49 1.58 1r3nG1 ILE 391 HG13 0.17 -0.04 0.11 -0.04 1.21 1.40 1r3nG1 ILE 391 HG23 0.24 -0.02 -0.38 -0.04 0.93 0.73 1r3nG1 ILE 391 HD13 0.07 -0.02 -0.11 -0.04 0.88 0.79 1r3nG1 TRP 392 H 0.33 0.19 0.12 -0.55 7.97 8.06 1r3nG1 TRP 392 HA 0.02 0.10 0.90 -0.75 4.62 4.88 1r3nG1 TRP 392 HB2 0.01 -0.02 0.05 -0.04 3.23 3.23 1r3nG1 TRP 392 HB3 0.00 0.09 -0.12 -0.04 3.23 3.17 1r3nG1 TRP 392 HD1 -0.01 0.00 -0.03 -0.04 7.22 7.15 1r3nG1 TRP 392 HE1 -0.02 0.03 -0.05 -0.04 10.20 10.12 1r3nG1 TRP 392 HE3 -0.07 0.00 -0.44 -0.04 7.59 7.05 1r3nG1 TRP 392 HZ2 -0.02 0.00 -0.06 -0.04 7.44 7.33 1r3nG1 TRP 392 HZ3 -0.09 0.11 -0.14 -0.04 7.13 6.96 1r3nG1 TRP 392 HH2 -0.04 0.02 -0.06 -0.04 7.19 7.07 1r3nG1 SER 393 H 0.26 0.79 0.36 -0.55 8.46 9.32 1r3nG1 SER 393 HA 0.49 0.04 0.71 -0.75 4.49 4.97 1r3nG1 SER 393 HB2 0.30 -0.05 0.04 -0.04 3.95 4.21 1r3nG1 SER 393 HB3 0.24 0.01 0.12 -0.04 3.93 4.26 1r3nG1 GLY 394 H 0.16 0.15 0.16 -0.55 8.43 8.36 1r3nG1 GLY 394 HA2 0.09 0.12 0.63 -0.51 4.01 4.33 1r3nG1 GLY 394 HA3 0.06 0.04 0.28 -0.51 4.01 3.87 1r3nG1 ALA 395 H 0.15 0.03 -0.04 -0.55 8.40 7.99 1r3nG1 ALA 395 HA 0.01 0.23 0.83 -0.75 4.34 4.65 1r3nG1 ALA 395 HB3 -0.06 0.01 -0.02 -0.04 1.41 1.30 1r3nG1 GLY 396 H -0.03 0.14 0.07 -0.55 8.43 8.06 1r3nG1 GLY 396 HA2 0.07 0.09 0.48 -0.51 4.01 4.14 1r3nG1 GLY 396 HA3 0.00 0.08 0.24 -0.51 4.01 3.82 1r3nG1 HIS 397 H 0.11 0.23 0.17 -0.55 8.41 8.38 1r3nG1 HIS 397 HA -0.04 0.18 0.65 -0.75 4.63 4.66 1r3nG1 HIS 397 HB2 0.02 -0.01 -0.06 -0.04 3.26 3.17 1r3nG1 HIS 397 HB3 -0.03 -0.13 0.09 -0.04 3.20 3.08 1r3nG1 HIS 397 HD2 -0.34 -0.11 0.02 -0.04 6.97 6.50 1r3nG1 HIS 397 HE1 0.30 0.02 -0.13 -0.04 7.75 7.89 1r3nG1 ASP 398 H 0.06 0.17 0.09 -0.55 8.40 8.17 1r3nG1 ASP 398 HA -0.26 0.11 0.41 -0.75 4.63 4.14 1r3nG1 ASP 398 HB2 -0.36 0.12 -0.10 -0.04 2.71 2.33 1r3nG1 ASP 398 HB3 -1.07 0.01 0.01 -0.04 2.70 1.61 1r3nG1 SER 399 H 0.02 0.06 -0.31 -0.55 8.46 7.68 1r3nG1 SER 399 HA 0.03 0.11 0.35 -0.75 4.49 4.23 1r3nG1 SER 399 HB2 0.06 -0.02 -0.13 -0.04 3.95 3.81 1r3nG1 SER 399 HB3 -0.30 0.09 -0.12 -0.04 3.93 3.57 1r3nG1 CYS 400 H 0.07 0.33 -0.42 -0.55 8.50 7.94 1r3nG1 CYS 400 HA 0.10 0.09 0.41 -0.75 4.58 4.42 1r3nG1 CYS 400 HB2 0.01 0.07 0.00 -0.04 2.97 3.01 1r3nG1 CYS 400 HB3 0.00 0.09 0.02 -0.04 2.97 3.04 1r3nG1 GLN 401 H -0.07 0.27 -0.38 -0.55 8.47 7.74 1r3nG1 GLN 401 HA -0.03 0.17 0.47 -0.75 4.36 4.21 1r3nG1 GLN 401 HB2 -0.20 0.00 -0.07 -0.04 2.15 1.84 1r3nG1 GLN 401 HB3 -0.00 0.07 -0.11 -0.04 2.02 1.94 1r3nG1 GLN 401 HG2 -0.14 -0.06 -0.01 -0.04 2.40 2.14 1r3nG1 GLN 401 HG3 -0.11 -0.10 -0.24 -0.04 2.39 1.90 1r3nG1 GLN 401 HE21 -0.02 0.05 -0.12 -0.04 6.97 6.84 1r3nG1 GLN 401 HE22 -0.01 -0.00 -0.09 -0.04 7.69 7.55 1r3nG1 THR 402 H -0.03 0.12 -0.13 -0.55 8.28 7.69 1r3nG1 THR 402 HA 0.37 0.17 0.60 -0.75 4.39 4.77 1r3nG1 THR 402 HB 0.24 0.03 -0.04 -0.04 4.32 4.51 1r3nG1 THR 402 HG23 -0.40 0.02 -0.13 -0.04 1.22 0.67 1r3nG1 ALA 403 H 0.09 0.28 -0.24 -0.55 8.40 7.98 1r3nG1 ALA 403 HA 0.11 0.08 0.32 -0.75 4.34 4.10 1r3nG1 ALA 403 HB3 0.19 0.03 0.01 -0.04 1.41 1.60 1r3nG1 PRO 404 HA -0.06 0.04 0.49 -0.51 4.44 4.40 1r3nG1 PRO 404 HB2 -0.68 0.06 -0.09 -0.04 2.28 1.53 1r3nG1 PRO 404 HB3 -0.20 -0.04 0.08 -0.04 2.02 1.82 1r3nG1 PRO 404 HG2 -0.23 0.06 0.02 -0.04 2.03 1.84 1r3nG1 PRO 404 HG3 -0.12 -0.02 0.02 -0.04 2.03 1.87 1r3nG1 PRO 404 HD2 -0.12 0.25 -0.63 -0.04 3.68 3.14 1r3nG1 PRO 404 HD3 -0.03 0.13 -0.15 -0.04 3.65 3.55 1r3nG1 HIS 405 H -0.02 0.43 -0.32 -0.55 8.41 7.96 1r3nG1 HIS 405 HA -0.10 0.17 0.91 -0.75 4.63 4.86 1r3nG1 HIS 405 HB2 -0.07 0.01 0.07 -0.04 3.26 3.22 1r3nG1 HIS 405 HB3 -0.35 -0.03 -0.02 -0.04 3.20 2.75 1r3nG1 HIS 405 HD2 -0.43 -0.04 0.02 -0.04 6.97 6.47 1r3nG1 HIS 405 HE1 -0.20 -0.04 -0.03 -0.04 7.75 7.43 1r3nG1 VAL 406 H 0.18 0.59 0.16 -0.55 8.24 8.62 1r3nG1 VAL 406 HA 0.13 0.24 0.86 -0.75 4.13 4.60 1r3nG1 VAL 406 HB 0.17 0.15 -0.24 -0.04 2.12 2.15 1r3nG1 VAL 406 HG13 0.36 -0.02 -0.22 -0.04 0.97 1.05 1r3nG1 VAL 406 HG23 0.25 -0.03 -0.32 -0.04 0.95 0.81 1r3nG1 PRO 407 HA -0.12 -0.00 0.67 -0.51 4.44 4.47 1r3nG1 PRO 407 HB2 -0.17 -0.03 0.18 -0.04 2.28 2.22 1r3nG1 PRO 407 HB3 -0.62 -0.15 0.13 -0.04 2.02 1.34 1r3nG1 PRO 407 HG2 -0.04 0.08 0.15 -0.04 2.03 2.18 1r3nG1 PRO 407 HG3 -0.50 0.00 0.12 -0.04 2.03 1.62 1r3nG1 PRO 407 HD2 0.04 0.53 0.39 -0.04 3.68 4.60 1r3nG1 PRO 407 HD3 0.01 0.18 0.21 -0.04 3.65 4.00 1r3nG1 THR 408 H 0.00 0.15 0.38 -0.55 8.28 8.27 1r3nG1 THR 408 HA -0.31 0.17 0.88 -0.75 4.39 4.37 1r3nG1 THR 408 HB -0.02 0.01 -0.15 -0.04 4.32 4.12 1r3nG1 THR 408 HG23 0.01 0.03 -0.02 -0.04 1.22 1.20 1r3nG1 SER 409 H -0.80 0.58 0.40 -0.55 8.46 8.10 1r3nG1 SER 409 HA -1.27 0.08 0.39 -0.75 4.49 2.94 1r3nG1 SER 409 HB2 -0.42 0.00 -0.12 -0.04 3.95 3.37 1r3nG1 SER 409 HB3 -0.75 0.02 -0.13 -0.04 3.93 3.03 1r3nG1 MET 410 H -0.53 0.34 0.26 -0.55 8.47 8.01 1r3nG1 MET 410 HA -0.44 0.20 1.12 -0.75 4.52 4.64 1r3nG1 MET 410 HB2 -0.46 -0.05 0.02 -0.04 2.15 1.62 1r3nG1 MET 410 HB3 -0.61 0.06 0.04 -0.04 2.03 1.48 1r3nG1 MET 410 HG2 -0.51 0.03 -0.04 -0.04 2.63 2.07 1r3nG1 MET 410 HG3 -0.84 -0.05 -0.36 -0.04 2.56 1.27 1r3nG1 MET 410 HE3 -0.82 0.02 -0.11 -0.04 2.10 1.15 1r3nG1 ILE 411 H -0.24 0.62 0.45 -0.55 8.25 8.53 1r3nG1 ILE 411 HA -0.17 0.28 1.00 -0.75 4.18 4.54 1r3nG1 ILE 411 HB -0.03 -0.10 0.14 -0.04 1.89 1.86 1r3nG1 ILE 411 HG12 -0.04 0.06 -0.05 -0.04 1.49 1.41 1r3nG1 ILE 411 HG13 -0.11 -0.05 -0.58 -0.04 1.21 0.43 1r3nG1 ILE 411 HG23 -0.02 0.03 -0.03 -0.04 0.93 0.86 1r3nG1 ILE 411 HD13 0.08 -0.00 -0.18 -0.04 0.88 0.73 1r3nG1 PHE 412 H 0.01 0.61 0.34 -0.55 8.34 8.74 1r3nG1 PHE 412 HA 0.01 0.44 1.04 -0.75 4.62 5.35 1r3nG1 PHE 412 HB2 -0.02 -0.01 0.05 -0.04 3.15 3.12 1r3nG1 PHE 412 HB3 0.00 -0.04 -0.12 -0.04 3.06 2.85 1r3nG1 PHE 412 HD2 0.05 0.18 -0.22 -0.04 7.28 7.24 1r3nG1 PHE 412 HE2 0.09 -0.03 -0.17 -0.04 7.38 7.23 1r3nG1 PHE 412 HZ 0.18 -0.03 -0.06 -0.04 7.32 7.36 1r3nG1 ILE 413 H 0.17 0.26 0.30 -0.55 8.25 8.44 1r3nG1 ILE 413 HA -0.01 0.37 0.78 -0.75 4.18 4.57 1r3nG1 ILE 413 HB 0.00 -0.15 0.01 -0.04 1.89 1.71 1r3nG1 ILE 413 HG12 0.06 -0.00 -0.24 -0.04 1.49 1.27 1r3nG1 ILE 413 HG13 0.02 -0.05 -0.11 -0.04 1.21 1.03 1r3nG1 ILE 413 HG23 -0.07 0.06 -0.12 -0.04 0.93 0.76 1r3nG1 ILE 413 HD13 0.01 0.08 -0.09 -0.04 0.88 0.83 1r3nG1 PRO 414 HA -0.06 -0.09 0.45 -0.51 4.44 4.23 1r3nG1 PRO 414 HB2 -0.07 -0.04 -0.03 -0.04 2.28 2.09 1r3nG1 PRO 414 HB3 -0.05 -0.02 -0.08 -0.04 2.02 1.83 1r3nG1 PRO 414 HG2 -0.07 0.11 0.06 -0.04 2.03 2.09 1r3nG1 PRO 414 HG3 -0.06 0.14 -0.14 -0.04 2.03 1.94 1r3nG1 PRO 414 HD2 -0.07 0.03 0.21 -0.04 3.68 3.81 1r3nG1 PRO 414 HD3 -0.06 0.40 0.08 -0.04 3.65 4.03 1r3nG1 SER 415 H -0.07 0.20 0.23 -0.55 8.46 8.27 1r3nG1 SER 415 HA -0.10 0.25 0.90 -0.75 4.49 4.79 1r3nG1 SER 415 HB2 -0.09 -0.14 0.17 -0.04 3.95 3.84 1r3nG1 SER 415 HB3 -0.05 0.04 -0.13 -0.04 3.93 3.74 1r3nG1 LYS 416 H -0.03 0.38 0.18 -0.55 8.42 8.40 1r3nG1 LYS 416 HA 0.02 0.03 0.47 -0.75 4.32 4.08 1r3nG1 LYS 416 HB2 0.18 -0.00 0.10 -0.04 1.87 2.11 1r3nG1 LYS 416 HB3 0.13 0.01 0.18 -0.04 1.79 2.07 1r3nG1 LYS 416 HG2 0.08 0.05 -0.04 -0.04 1.46 1.51 1r3nG1 LYS 416 HG3 0.04 0.00 -0.02 -0.04 1.46 1.45 1r3nG1 LYS 416 HD2 0.15 -0.05 0.01 -0.04 1.69 1.77 1r3nG1 LYS 416 HD3 0.13 0.01 -0.01 -0.04 1.68 1.77 1r3nG1 LYS 416 HE2 0.02 -0.00 0.02 -0.04 2.99 2.99 1r3nG1 LYS 416 HE3 0.04 0.02 0.01 -0.04 2.99 3.02 1r3nG1 ASP 417 H -0.00 0.17 0.21 -0.55 8.40 8.23 1r3nG1 ASP 417 HA -0.02 0.07 0.33 -0.75 4.63 4.25 1r3nG1 ASP 417 HB2 -0.01 0.10 -0.14 -0.04 2.71 2.61 1r3nG1 ASP 417 HB3 -0.03 0.05 0.14 -0.04 2.70 2.82 1r3nG1 GLY 418 H -0.03 0.41 -0.73 -0.55 8.43 7.53 1r3nG1 GLY 418 HA2 -0.05 0.03 -0.27 -0.51 4.01 3.20 1r3nG1 GLY 418 HA3 -0.05 0.02 0.09 -0.51 4.01 3.56 1r3nG1 LEU 419 H -0.02 0.47 -0.42 -0.55 8.37 7.86 1r3nG1 LEU 419 HA -0.03 0.11 0.29 -0.75 4.35 3.97 1r3nG1 LEU 419 HB2 0.01 0.24 0.05 -0.04 1.64 1.89 1r3nG1 LEU 419 HB3 0.03 -0.14 -0.15 -0.04 1.64 1.35 1r3nG1 LEU 419 HG -0.02 0.05 -0.08 -0.04 1.64 1.55 1r3nG1 LEU 419 HD13 -0.04 0.01 -0.09 -0.04 0.93 0.78 1r3nG1 LEU 419 HD23 0.03 -0.00 -0.28 -0.04 0.89 0.59 1r3nG1 SER 420 H -0.03 0.37 0.18 -0.55 8.46 8.43 1r3nG1 SER 420 HA 0.05 0.01 0.60 -0.75 4.49 4.40 1r3nG1 SER 420 HB2 -0.10 0.13 -0.16 -0.04 3.95 3.78 1r3nG1 SER 420 HB3 -0.29 0.08 -0.04 -0.04 3.93 3.65 1r3nG1 HIS 421 H 0.26 0.02 0.18 -0.55 8.41 8.32 1r3nG1 HIS 421 HA 0.03 -0.11 0.42 -0.75 4.63 4.22 1r3nG1 HIS 421 HB2 -0.01 0.17 -0.02 -0.04 3.26 3.36 1r3nG1 HIS 421 HB3 -0.01 0.04 0.23 -0.04 3.20 3.41 1r3nG1 HIS 421 HD2 0.08 -0.12 0.14 -0.04 6.97 7.03 1r3nG1 HIS 421 HE1 -0.02 0.06 -0.02 -0.04 7.75 7.73 1r3nG1 ASN 422 H 0.12 0.06 -0.12 -0.55 8.53 8.04 1r3nG1 ASN 422 HA -0.02 0.22 0.55 -0.75 4.76 4.75 1r3nG1 ASN 422 HB2 0.04 0.26 -0.48 -0.04 2.88 2.66 1r3nG1 ASN 422 HB3 0.08 -0.15 -0.31 -0.04 2.79 2.37 1r3nG1 ASN 422 HD21 -0.04 -0.00 0.02 -0.04 7.03 6.97 1r3nG1 ASN 422 HD22 -0.02 0.19 0.05 -0.04 7.74 7.92 1r3nG1 TYR 423 H 0.04 0.21 -0.03 -0.55 8.29 7.96 1r3nG1 TYR 423 HA 0.11 0.27 0.34 -0.75 4.56 4.53 1r3nG1 TYR 423 HB2 0.26 -0.05 0.06 -0.04 3.06 3.29 1r3nG1 TYR 423 HB3 -0.07 0.10 -0.13 -0.04 2.98 2.84 1r3nG1 TYR 423 HD2 0.17 0.02 0.06 -0.04 7.15 7.35 1r3nG1 TYR 423 HE2 0.09 0.06 -0.06 -0.04 6.85 6.90 1r3nG1 TYR 424 H 0.34 0.04 -0.38 -0.55 8.29 7.75 1r3nG1 TYR 424 HA -0.16 0.23 0.22 -0.75 4.56 4.09 1r3nG1 TYR 424 HB2 -0.20 -0.02 -0.03 -0.04 3.06 2.77 1r3nG1 TYR 424 HB3 -0.34 0.01 0.07 -0.04 2.98 2.67 1r3nG1 TYR 424 HD2 -0.64 -0.09 -0.05 -0.04 7.15 6.33 1r3nG1 TYR 424 HE2 -0.83 0.01 -0.05 -0.04 6.85 5.94 1r3nG1 GLU 425 H 0.19 0.29 -0.74 -0.55 8.60 7.80 1r3nG1 GLU 425 HA 0.13 0.07 0.47 -0.75 4.29 4.20 1r3nG1 GLU 425 HB2 0.16 0.16 0.08 -0.04 2.09 2.45 1r3nG1 GLU 425 HB3 0.24 -0.20 0.20 -0.04 1.99 2.19 1r3nG1 GLU 425 HG2 0.08 0.05 -0.01 -0.04 2.34 2.43 1r3nG1 GLU 425 HG3 0.08 0.30 0.06 -0.04 2.34 2.74 1r3nG1 TYR 426 H 0.13 0.17 0.30 -0.55 8.29 8.34 1r3nG1 TYR 426 HA -0.01 0.20 0.88 -0.75 4.56 4.87 1r3nG1 TYR 426 HB2 0.18 0.16 -0.12 -0.04 3.06 3.24 1r3nG1 TYR 426 HB3 0.03 -0.02 0.10 -0.04 2.98 3.05 1r3nG1 TYR 426 HD2 0.07 0.04 -0.06 -0.04 7.15 7.15 1r3nG1 TYR 426 HE2 -0.33 0.01 -0.05 -0.04 6.85 6.43 1r3nG1 SER 427 H -1.14 0.29 0.06 -0.55 8.46 7.12 1r3nG1 SER 427 HA -0.61 0.05 0.52 -0.75 4.49 3.69 1r3nG1 SER 427 HB2 -1.24 -0.07 -0.14 -0.04 3.95 2.47 1r3nG1 SER 427 HB3 -0.58 -0.01 -0.00 -0.04 3.93 3.30 1r3nG1 SER 428 H -0.55 0.13 0.09 -0.55 8.46 7.58 1r3nG1 SER 428 HA -0.38 0.15 0.42 -0.75 4.49 3.93 1r3nG1 SER 428 HB2 -0.02 0.06 0.12 -0.04 3.95 4.07 1r3nG1 SER 428 HB3 0.02 0.07 0.13 -0.04 3.93 4.11 1r3nG1 PRO 429 HA -0.04 0.06 0.40 -0.51 4.44 4.35 1r3nG1 PRO 429 HB2 -0.00 0.04 0.06 -0.04 2.28 2.34 1r3nG1 PRO 429 HB3 -0.00 0.04 0.11 -0.04 2.02 2.13 1r3nG1 PRO 429 HG2 -0.00 0.09 0.10 -0.04 2.03 2.17 1r3nG1 PRO 429 HG3 -0.02 0.08 0.12 -0.04 2.03 2.16 1r3nG1 PRO 429 HD2 -0.03 0.10 0.23 -0.04 3.68 3.95 1r3nG1 PRO 429 HD3 -0.11 0.17 0.23 -0.04 3.65 3.90 1r3nG1 GLU 430 H -0.03 0.10 -0.31 -0.55 8.60 7.81 1r3nG1 GLU 430 HA 0.02 0.09 0.52 -0.75 4.29 4.17 1r3nG1 GLU 430 HB2 0.03 0.08 0.07 -0.04 2.09 2.23 1r3nG1 GLU 430 HB3 0.01 -0.01 0.07 -0.04 1.99 2.02 1r3nG1 GLU 430 HG2 0.00 0.05 -0.33 -0.04 2.34 2.02 1r3nG1 GLU 430 HG3 0.02 0.09 -0.04 -0.04 2.34 2.36 1r3nG1 GLU 431 H -0.07 0.21 -0.07 -0.55 8.60 8.13 1r3nG1 GLU 431 HA -0.05 0.13 0.41 -0.75 4.29 4.03 1r3nG1 GLU 431 HB2 -0.14 0.04 0.12 -0.04 2.09 2.07 1r3nG1 GLU 431 HB3 -0.11 0.03 -0.01 -0.04 1.99 1.86 1r3nG1 GLU 431 HG2 -0.08 0.13 0.11 -0.04 2.34 2.46 1r3nG1 GLU 431 HG3 -0.07 -0.04 0.05 -0.04 2.34 2.25 1r3nG1 ILE 432 H -0.06 0.30 -0.29 -0.55 8.25 7.66 1r3nG1 ILE 432 HA 0.01 0.04 0.40 -0.75 4.18 3.89 1r3nG1 ILE 432 HB 0.01 0.10 0.03 -0.04 1.89 1.99 1r3nG1 ILE 432 HG12 -0.12 0.13 -0.13 -0.04 1.49 1.32 1r3nG1 ILE 432 HG13 0.09 0.02 -0.07 -0.04 1.21 1.21 1r3nG1 ILE 432 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.75 1r3nG1 ILE 432 HD13 -0.07 -0.02 -0.13 -0.04 0.88 0.63 1r3nG1 GLU 433 H 0.04 0.33 -0.16 -0.55 8.60 8.27 1r3nG1 GLU 433 HA 0.19 -0.03 0.43 -0.75 4.29 4.12 1r3nG1 GLU 433 HB2 0.07 0.12 0.24 -0.04 2.09 2.48 1r3nG1 GLU 433 HB3 0.11 0.07 -0.00 -0.04 1.99 2.13 1r3nG1 GLU 433 HG2 0.11 -0.06 0.09 -0.04 2.34 2.43 1r3nG1 GLU 433 HG3 0.05 0.06 0.12 -0.04 2.34 2.53 1r3nG1 ASN 434 H 0.08 0.56 -0.12 -0.55 8.53 8.51 1r3nG1 ASN 434 HA 0.30 0.06 0.43 -0.75 4.76 4.80 1r3nG1 ASN 434 HB2 -0.02 0.12 0.18 -0.04 2.88 3.12 1r3nG1 ASN 434 HB3 -0.09 0.01 -0.01 -0.04 2.79 2.66 1r3nG1 ASN 434 HD21 0.07 -0.07 -0.09 -0.04 7.03 6.91 1r3nG1 ASN 434 HD22 -0.03 -0.05 -0.08 -0.04 7.74 7.53 1r3nG1 GLY 435 H 0.05 0.47 -0.15 -0.55 8.43 8.25 1r3nG1 GLY 435 HA2 0.03 0.04 0.36 -0.51 4.01 3.93 1r3nG1 GLY 435 HA3 0.05 0.00 0.25 -0.51 4.01 3.81 1r3nG1 PHE 436 H 0.21 0.52 -0.14 -0.55 8.34 8.37 1r3nG1 PHE 436 HA -0.00 -0.02 0.41 -0.75 4.62 4.25 1r3nG1 PHE 436 HB2 -0.00 -0.08 0.08 -0.04 3.15 3.11 1r3nG1 PHE 436 HB3 0.01 0.08 0.17 -0.04 3.06 3.28 1r3nG1 PHE 436 HD2 -0.02 -0.01 -0.00 -0.04 7.28 7.20 1r3nG1 PHE 436 HE2 -0.07 -0.00 -0.14 -0.04 7.38 7.13 1r3nG1 PHE 436 HZ -0.08 0.10 -0.10 -0.04 7.32 7.20 1r3nG1 LYS 437 H -0.01 0.60 -0.13 -0.55 8.42 8.33 1r3nG1 LYS 437 HA -0.54 0.01 0.35 -0.75 4.32 3.38 1r3nG1 LYS 437 HB2 0.06 0.15 0.17 -0.04 1.87 2.21 1r3nG1 LYS 437 HB3 -0.12 0.03 -0.04 -0.04 1.79 1.63 1r3nG1 LYS 437 HG2 -0.12 0.01 0.01 -0.04 1.46 1.32 1r3nG1 LYS 437 HG3 -0.03 -0.02 0.04 -0.04 1.46 1.41 1r3nG1 LYS 437 HD2 0.07 -0.13 -0.15 -0.04 1.69 1.43 1r3nG1 LYS 437 HD3 0.13 -0.01 -0.04 -0.04 1.68 1.71 1r3nG1 LYS 437 HE2 -0.14 0.05 -0.01 -0.04 2.99 2.86 1r3nG1 LYS 437 HE3 -0.05 -0.06 -0.02 -0.04 2.99 2.82 1r3nG1 VAL 438 H 0.02 0.42 -0.30 -0.55 8.24 7.82 1r3nG1 VAL 438 HA -0.01 0.11 0.31 -0.75 4.13 3.79 1r3nG1 VAL 438 HB 0.03 0.05 0.10 -0.04 2.12 2.26 1r3nG1 VAL 438 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.78 1r3nG1 VAL 438 HG23 0.19 0.08 -0.05 -0.04 0.95 1.13 1r3nG1 LEU 439 H -0.02 0.54 -0.05 -0.55 8.37 8.29 1r3nG1 LEU 439 HA 0.02 -0.04 0.33 -0.75 4.35 3.91 1r3nG1 LEU 439 HB2 0.05 -0.06 0.05 -0.04 1.64 1.64 1r3nG1 LEU 439 HB3 0.05 0.11 0.15 -0.04 1.64 1.91 1r3nG1 LEU 439 HG 0.00 0.06 -0.33 -0.04 1.64 1.33 1r3nG1 LEU 439 HD13 0.07 -0.03 -0.10 -0.04 0.93 0.83 1r3nG1 LEU 439 HD23 0.10 -0.01 -0.16 -0.04 0.89 0.78 1r3nG1 LEU 440 H -0.27 0.75 -0.12 -0.55 8.37 8.18 1r3nG1 LEU 440 HA -0.16 -0.03 0.36 -0.75 4.35 3.76 1r3nG1 LEU 440 HB2 -0.75 -0.03 0.07 -0.04 1.64 0.89 1r3nG1 LEU 440 HB3 -0.49 0.15 0.12 -0.04 1.64 1.38 1r3nG1 LEU 440 HG -0.33 -0.06 -0.04 -0.04 1.64 1.17 1r3nG1 LEU 440 HD13 -0.25 0.01 -0.08 -0.04 0.93 0.57 1r3nG1 LEU 440 HD23 -0.14 -0.01 -0.06 -0.04 0.89 0.64 1r3nG1 GLN 441 H -0.15 0.48 -0.16 -0.55 8.47 8.08 1r3nG1 GLN 441 HA -0.06 0.07 0.52 -0.75 4.36 4.14 1r3nG1 GLN 441 HB2 -0.10 0.09 0.13 -0.04 2.15 2.23 1r3nG1 GLN 441 HB3 -0.05 0.00 0.06 -0.04 2.02 1.99 1r3nG1 GLN 441 HG2 -0.01 -0.08 -0.01 -0.04 2.40 2.26 1r3nG1 GLN 441 HG3 -0.04 0.04 0.06 -0.04 2.39 2.40 1r3nG1 GLN 441 HE21 -0.05 -0.02 -0.08 -0.04 6.97 6.77 1r3nG1 GLN 441 HE22 -0.05 0.12 -0.06 -0.04 7.69 7.65 1r3nG1 ALA 442 H -0.06 0.56 -0.18 -0.55 8.40 8.18 1r3nG1 ALA 442 HA 0.02 0.12 0.41 -0.75 4.34 4.14 1r3nG1 ALA 442 HB3 0.11 -0.00 -0.01 -0.04 1.41 1.46 1r3nG1 ILE 443 H -0.20 0.64 -0.09 -0.55 8.25 8.06 1r3nG1 ILE 443 HA -0.40 -0.04 0.43 -0.75 4.18 3.43 1r3nG1 ILE 443 HB -0.06 0.17 0.11 -0.04 1.89 2.08 1r3nG1 ILE 443 HG12 -0.24 -0.04 -0.07 -0.04 1.49 1.11 1r3nG1 ILE 443 HG13 -0.35 -0.01 0.01 -0.04 1.21 0.83 1r3nG1 ILE 443 HG23 0.10 -0.01 -0.13 -0.04 0.93 0.85 1r3nG1 ILE 443 HD13 -0.07 -0.01 -0.09 -0.04 0.88 0.66 1r3nG1 ILE 444 H 0.02 0.52 -0.11 -0.55 8.25 8.12 1r3nG1 ILE 444 HA 0.18 -0.02 0.43 -0.75 4.18 4.02 1r3nG1 ILE 444 HB 0.02 0.11 0.23 -0.04 1.89 2.21 1r3nG1 ILE 444 HG12 0.13 -0.02 0.01 -0.04 1.49 1.56 1r3nG1 ILE 444 HG13 0.24 -0.07 0.03 -0.04 1.21 1.36 1r3nG1 ILE 444 HG23 0.05 0.03 -0.12 -0.04 0.93 0.85 1r3nG1 ILE 444 HD13 -0.21 0.03 -0.05 -0.04 0.88 0.61 1r3nG1 ASN 445 H 0.03 0.63 -0.26 -0.55 8.53 8.39 1r3nG1 ASN 445 HA 0.09 0.02 0.42 -0.75 4.76 4.54 1r3nG1 ASN 445 HB2 0.06 0.13 0.25 -0.04 2.88 3.28 1r3nG1 ASN 445 HB3 0.10 -0.13 0.02 -0.04 2.79 2.74 1r3nG1 ASN 445 HD21 0.05 -0.04 -0.24 -0.04 7.03 6.76 1r3nG1 ASN 445 HD22 0.06 0.20 0.09 -0.04 7.74 8.05 1r3nG1 TYR 446 H 0.11 0.60 -0.06 -0.55 8.29 8.39 1r3nG1 TYR 446 HA 0.14 -0.01 0.46 -0.75 4.56 4.40 1r3nG1 TYR 446 HB2 0.02 0.00 0.07 -0.04 3.06 3.11 1r3nG1 TYR 446 HB3 -0.09 0.09 0.11 -0.04 2.98 3.05 1r3nG1 TYR 446 HD2 0.11 0.02 -0.15 -0.04 7.15 7.08 1r3nG1 TYR 446 HE2 0.09 -0.02 -0.10 -0.04 6.85 6.78 1r3nG1 ASP 447 H 0.17 0.75 -0.07 -0.55 8.40 8.71 1r3nG1 ASP 447 HA 0.15 -0.02 0.47 -0.75 4.63 4.48 1r3nG1 ASP 447 HB2 0.20 0.04 0.11 -0.04 2.71 3.02 1r3nG1 ASP 447 HB3 0.16 0.20 0.19 -0.04 2.70 3.20 1r3nG1 ASN 448 H 0.10 0.52 -0.28 -0.55 8.53 8.32 1r3nG1 ASN 448 HA 0.06 0.03 0.67 -0.75 4.76 4.77 1r3nG1 ASN 448 HB2 0.09 0.16 0.17 -0.04 2.88 3.25 1r3nG1 ASN 448 HB3 0.07 -0.07 0.06 -0.04 2.79 2.80 1r3nG1 ASN 448 HD21 0.11 -0.02 -0.02 -0.04 7.03 7.06 1r3nG1 ASN 448 HD22 0.08 -0.00 -0.03 -0.04 7.74 7.74 1r3nG1 TYR 449 H 0.11 0.41 -0.14 -0.55 8.29 8.11 1r3nG1 TYR 449 HA -0.02 0.02 0.57 -0.75 4.56 4.37 1r3nG1 TYR 449 HB2 -0.01 0.05 0.12 -0.04 3.06 3.18 1r3nG1 TYR 449 HB3 -0.25 0.13 0.18 -0.04 2.98 3.00 1r3nG1 TYR 449 HD2 -0.13 0.04 -0.06 -0.04 7.15 6.96 1r3nG1 TYR 449 HE2 0.03 0.01 -0.03 -0.04 6.85 6.82 1r3nG1 ARG 450 H -0.13 0.49 -0.18 -0.55 8.46 8.09 1r3nG1 ARG 450 HA -0.28 0.02 0.35 -0.75 4.34 3.67 1r3nG1 ARG 450 HB2 -0.10 0.13 0.11 -0.04 1.90 2.00 1r3nG1 ARG 450 HB3 -0.43 -0.02 -0.07 -0.04 1.80 1.24 1r3nG1 ARG 450 HG2 -0.31 -0.01 0.00 -0.04 1.67 1.32 1r3nG1 ARG 450 HG3 -0.51 -0.01 -0.01 -0.04 1.67 1.09 1r3nG1 ARG 450 HD2 0.13 -0.06 -0.08 -0.04 3.22 3.17 1r3nG1 ARG 450 HD3 -0.07 0.00 -0.04 -0.04 3.22 3.08 1r3nG1 VAL 451 H 0.03 0.25 -0.48 -0.55 8.24 7.48 1r3nG1 VAL 451 HA 0.14 0.07 0.61 -0.75 4.13 4.20 1r3nG1 VAL 451 HB 0.02 0.14 0.10 -0.04 2.12 2.33 1r3nG1 VAL 451 HG13 0.01 -0.02 0.00 -0.04 0.97 0.93 1r3nG1 VAL 451 HG23 0.08 0.03 0.07 -0.04 0.95 1.10 1r3nG1 ILE 452 H -0.11 0.30 -0.09 -0.55 8.25 7.80 1r3nG1 ILE 452 HA -0.05 0.04 0.50 -0.75 4.18 3.91 1r3nG1 ILE 452 HB -0.23 0.08 0.21 -0.04 1.89 1.91 1r3nG1 ILE 452 HG12 -0.01 -0.04 0.04 -0.04 1.49 1.44 1r3nG1 ILE 452 HG13 -0.03 -0.03 0.04 -0.04 1.21 1.15 1r3nG1 ILE 452 HG23 -0.06 -0.01 -0.07 -0.04 0.93 0.74 1r3nG1 ILE 452 HD13 0.05 0.02 0.01 -0.04 0.88 0.92 1r3nG1 ARG 453 H -0.44 0.55 -0.06 -0.55 8.46 7.96 1r3nG1 ARG 453 HA -0.17 0.03 0.45 -0.75 4.34 3.90 1r3nG1 ARG 453 HB2 -0.61 0.01 0.07 -0.04 1.90 1.33 1r3nG1 ARG 453 HB3 -0.21 0.07 -0.03 -0.04 1.80 1.59 1r3nG1 ARG 453 HG2 -0.06 0.03 0.10 -0.04 1.67 1.70 1r3nG1 ARG 453 HG3 -0.09 -0.05 0.05 -0.04 1.67 1.54 1r3nG1 ARG 453 HD2 0.06 -0.04 0.02 -0.04 3.22 3.22 1r3nG1 ARG 453 HD3 0.10 -0.06 -0.01 -0.04 3.22 3.21 1r3nG1 GLY 454 H -0.05 0.14 -1.07 -0.55 8.43 6.91 1r3nG1 GLY 454 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 1r3nG1 GLY 454 HA3 0.08 -0.01 0.33 -0.51 4.01 3.89 1r3nG1 HIS 455 H 0.21 0.21 0.04 -0.55 8.41 8.33 1r3nG1 HIS 455 HA -0.00 0.07 0.23 -0.75 4.63 4.18 1r3nG1 HIS 455 HB2 -0.01 0.06 0.11 -0.04 3.26 3.38 1r3nG1 HIS 455 HB3 -0.01 -0.02 0.08 -0.04 3.20 3.20 1r3nG1 HIS 455 HD2 0.00 0.02 0.03 -0.04 6.97 6.98 1r3nG1 HIS 455 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.68