============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 21 0.840 79.185 28.868 -8.076 -99.200 -91.000 PHE 24 1.000 74.863 23.645 -2.736 -99.200 -91.000 TRP 27 1.040 75.338 17.610 -5.187 -99.200 -91.000 TRP6 27 1.020 76.200 18.154 -3.062 -99.200 -91.000 PHE 31 1.000 66.056 18.191 -4.039 -99.200 -91.000 HIS 32 0.900 64.001 23.182 -11.016 -99.200 -91.000 TYR 35 0.840 62.092 15.468 -5.217 -99.200 -91.000 TYR 67 0.840 86.860 22.913 12.376 -99.200 -91.000 HIS 76 0.900 76.402 33.729 15.132 -99.200 -91.000 TYR 93 0.840 105.086 24.409 -8.715 -99.200 -91.000 HIS 101 0.900 103.121 16.679 -10.538 -99.200 -91.000 TYR 113 0.840 101.946 31.854 1.326 -99.200 -91.000 TRP 120 1.040 109.539 29.748 -6.839 -99.200 -91.000 TRP6 120 1.020 108.281 27.929 -5.979 -99.200 -91.000 HIS 143 0.900 97.089 37.693 1.112 -99.200 -91.000 PHE 152 1.000 89.518 26.709 9.830 -99.200 -91.000 PHE 154 1.000 98.991 27.743 2.337 -99.200 -91.000 TYR 157 0.840 100.714 21.251 4.912 -99.200 -91.000 TRP 166 1.040 101.046 30.343 9.656 -99.200 -91.000 TRP6 166 1.020 101.639 31.855 7.937 -99.200 -91.000 PHE 172 1.000 93.464 27.309 13.513 -99.200 -91.000 PHE 178 1.000 97.756 34.756 4.309 -99.200 -91.000 TYR 206 0.840 95.631 30.095 0.410 -99.200 -91.000 PHE 211 1.000 87.602 27.073 -8.561 -99.200 -91.000 PHE 232 1.000 108.140 15.448 0.776 -99.200 -91.000 PHE 247 1.000 91.845 12.804 10.646 -99.200 -91.000 TYR 268 0.840 96.995 16.655 -0.653 -99.200 -91.000 TYR 273 0.840 84.355 15.048 7.388 -99.200 -91.000 TYR 275 0.840 82.364 20.980 8.112 -99.200 -91.000 PHE 294 1.000 70.116 20.495 -1.982 -99.200 -91.000 HIS 296 0.900 68.557 11.016 3.527 -99.200 -91.000 TRP 297 1.040 69.060 14.071 -4.350 -99.200 -91.000 TRP6 297 1.020 70.747 15.465 -5.245 -99.200 -91.000 PHE 307 1.000 74.870 14.200 -8.905 -99.200 -91.000 HIS 312 0.900 89.415 16.375 -10.178 -99.200 -91.000 PHE 313 1.000 84.567 18.536 -3.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pc3A1 VAL 19 HA -0.05 -0.03 0.15 -0.75 4.13 3.45 1pc3A1 VAL 19 HB -0.08 0.03 -0.02 -0.04 2.12 2.01 1pc3A1 VAL 19 HG13 -0.27 -0.03 -0.09 -0.04 0.97 0.55 1pc3A1 VAL 19 HG23 -0.13 0.01 -0.25 -0.04 0.95 0.54 1pc3A1 ALA 20 H -0.03 0.14 0.01 -0.55 8.40 7.97 1pc3A1 ALA 20 HA -0.03 0.05 0.62 -0.75 4.34 4.22 1pc3A1 ALA 20 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1pc3A1 THR 21 H -0.02 0.16 0.17 -0.55 8.28 8.03 1pc3A1 THR 21 HA 0.07 0.22 0.75 -0.75 4.39 4.67 1pc3A1 THR 21 HB 0.13 -0.03 0.12 -0.04 4.32 4.50 1pc3A1 THR 21 HG23 -0.21 0.05 -0.13 -0.04 1.22 0.88 1pc3A1 THR 22 H 0.01 0.10 -0.17 -0.55 8.28 7.66 1pc3A1 THR 22 HA -0.03 0.26 0.94 -0.75 4.39 4.80 1pc3A1 THR 22 HB 0.01 -0.09 0.03 -0.04 4.32 4.23 1pc3A1 THR 22 HG23 0.02 0.07 -0.11 -0.04 1.22 1.16 1pc3A1 PRO 23 HA -0.05 0.01 0.31 -0.51 4.44 4.19 1pc3A1 PRO 23 HB2 -0.23 0.16 -0.07 -0.04 2.28 2.10 1pc3A1 PRO 23 HB3 -0.11 -0.03 0.07 -0.04 2.02 1.90 1pc3A1 PRO 23 HG2 -1.78 0.07 0.01 -0.04 2.03 0.29 1pc3A1 PRO 23 HG3 -0.38 0.02 -0.04 -0.04 2.03 1.59 1pc3A1 PRO 23 HD2 -0.43 0.10 0.13 -0.04 3.68 3.45 1pc3A1 PRO 23 HD3 -0.46 0.21 0.17 -0.04 3.65 3.53 1pc3A1 ALA 24 H -0.02 0.05 0.09 -0.55 8.40 7.97 1pc3A1 ALA 24 HA -0.01 0.05 0.43 -0.75 4.34 4.06 1pc3A1 ALA 24 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 1pc3A1 SER 25 H -0.00 0.03 0.14 -0.55 8.46 8.08 1pc3A1 SER 25 HA 0.00 0.22 0.54 -0.75 4.49 4.49 1pc3A1 SER 25 HB2 0.00 0.01 0.07 -0.04 3.95 4.00 1pc3A1 SER 25 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 1pc3A1 SER 26 H -0.00 -0.10 -0.12 -0.55 8.46 7.69 1pc3A1 SER 26 HA 0.00 0.13 0.50 -0.75 4.49 4.36 1pc3A1 SER 26 HB2 0.00 0.10 0.04 -0.04 3.95 4.05 1pc3A1 SER 26 HB3 0.00 -0.06 0.06 -0.04 3.93 3.89 1pc3A1 PRO 27 HA 0.01 0.41 0.57 -0.51 4.44 4.92 1pc3A1 PRO 27 HB2 0.02 -0.01 0.01 -0.04 2.28 2.25 1pc3A1 PRO 27 HB3 0.01 0.04 0.14 -0.04 2.02 2.17 1pc3A1 PRO 27 HG2 0.01 -0.03 0.12 -0.04 2.03 2.08 1pc3A1 PRO 27 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1pc3A1 PRO 27 HD2 0.00 -0.02 0.20 -0.04 3.68 3.83 1pc3A1 PRO 27 HD3 0.00 0.14 0.21 -0.04 3.65 3.96 1pc3A1 VAL 28 H 0.02 0.62 0.37 -0.55 8.24 8.70 1pc3A1 VAL 28 HA 0.01 0.07 0.78 -0.75 4.13 4.23 1pc3A1 VAL 28 HB 0.02 0.04 0.00 -0.04 2.12 2.14 1pc3A1 VAL 28 HG13 0.01 -0.03 -0.18 -0.04 0.97 0.73 1pc3A1 VAL 28 HG23 0.01 0.05 -0.36 -0.04 0.95 0.61 1pc3A1 THR 29 H 0.01 0.17 0.14 -0.55 8.28 8.05 1pc3A1 THR 29 HA 0.01 0.32 1.13 -0.75 4.39 5.10 1pc3A1 THR 29 HB 0.00 -0.05 0.11 -0.04 4.32 4.34 1pc3A1 THR 29 HG23 -0.00 -0.01 -0.26 -0.04 1.22 0.90 1pc3A1 LEU 30 H -0.03 0.87 0.34 -0.55 8.37 9.01 1pc3A1 LEU 30 HA -0.03 0.08 0.89 -0.75 4.35 4.54 1pc3A1 LEU 30 HB2 -0.18 0.01 0.13 -0.04 1.64 1.55 1pc3A1 LEU 30 HB3 -0.12 -0.01 -0.03 -0.04 1.64 1.44 1pc3A1 LEU 30 HG -0.05 -0.00 -0.25 -0.04 1.64 1.30 1pc3A1 LEU 30 HD13 -0.22 0.02 -0.18 -0.04 0.93 0.50 1pc3A1 LEU 30 HD23 -0.01 0.02 -0.10 -0.04 0.89 0.75 1pc3A1 ALA 31 H -0.02 0.14 0.20 -0.55 8.40 8.17 1pc3A1 ALA 31 HA -0.03 0.15 0.94 -0.75 4.34 4.65 1pc3A1 ALA 31 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 1pc3A1 GLU 32 H -0.06 0.63 0.35 -0.55 8.60 8.97 1pc3A1 GLU 32 HA -0.10 0.33 1.06 -0.75 4.29 4.83 1pc3A1 GLU 32 HB2 -0.27 0.01 -0.07 -0.04 2.09 1.72 1pc3A1 GLU 32 HB3 -0.31 0.05 0.17 -0.04 1.99 1.85 1pc3A1 GLU 32 HG2 -0.32 0.15 -0.00 -0.04 2.34 2.12 1pc3A1 GLU 32 HG3 -1.41 -0.01 -0.12 -0.04 2.34 0.77 1pc3A1 THR 33 H -0.10 0.61 0.39 -0.55 8.28 8.64 1pc3A1 THR 33 HA -0.05 0.07 0.65 -0.75 4.39 4.30 1pc3A1 THR 33 HB -0.04 0.13 -0.23 -0.04 4.32 4.14 1pc3A1 THR 33 HG23 -0.03 -0.00 -0.25 -0.04 1.22 0.89 1pc3A1 GLY 34 H -0.03 0.36 0.28 -0.55 8.43 8.49 1pc3A1 GLY 34 HA2 -0.01 0.16 0.28 -0.51 4.01 3.93 1pc3A1 GLY 34 HA3 0.00 0.24 1.18 -0.51 4.01 4.92 1pc3A1 SER 35 H 0.05 0.82 0.11 -0.55 8.46 8.90 1pc3A1 SER 35 HA 0.06 -0.28 0.45 -0.75 4.49 3.97 1pc3A1 SER 35 HB2 0.09 -0.02 0.00 -0.04 3.95 3.98 1pc3A1 SER 35 HB3 0.13 0.19 -0.11 -0.04 3.93 4.10 1pc3A1 THR 36 H 0.05 0.01 0.32 -0.55 8.28 8.12 1pc3A1 THR 36 HA 0.15 0.23 0.62 -0.75 4.39 4.64 1pc3A1 THR 36 HB 0.10 0.15 0.18 -0.04 4.32 4.72 1pc3A1 THR 36 HG23 -0.04 -0.02 0.06 -0.04 1.22 1.19 1pc3A1 LEU 37 H 0.14 -0.13 -0.13 -0.55 8.37 7.70 1pc3A1 LEU 37 HA 0.37 0.12 0.40 -0.75 4.35 4.49 1pc3A1 LEU 37 HB2 0.13 -0.08 0.13 -0.04 1.64 1.77 1pc3A1 LEU 37 HB3 0.14 -0.12 0.08 -0.04 1.64 1.69 1pc3A1 LEU 37 HG 0.09 0.10 -0.17 -0.04 1.64 1.61 1pc3A1 LEU 37 HD13 0.28 0.02 0.05 -0.04 0.93 1.25 1pc3A1 LEU 37 HD23 0.06 0.00 -0.01 -0.04 0.89 0.89 1pc3A1 LEU 38 H 0.22 -0.05 -0.33 -0.55 8.37 7.66 1pc3A1 LEU 38 HA 0.31 0.18 0.44 -0.75 4.35 4.53 1pc3A1 LEU 38 HB2 0.21 -0.08 -0.08 -0.04 1.64 1.66 1pc3A1 LEU 38 HB3 0.23 0.02 -0.10 -0.04 1.64 1.75 1pc3A1 LEU 38 HG 0.44 -0.01 -0.16 -0.04 1.64 1.87 1pc3A1 LEU 38 HD13 0.14 0.02 -0.08 -0.04 0.93 0.97 1pc3A1 LEU 38 HD23 0.39 0.01 -0.16 -0.04 0.89 1.08 1pc3A1 TYR 39 H 0.32 0.12 -0.43 -0.55 8.29 7.75 1pc3A1 TYR 39 HA 0.13 0.00 0.19 -0.75 4.56 4.13 1pc3A1 TYR 39 HB2 0.10 -0.03 0.08 -0.04 3.06 3.17 1pc3A1 TYR 39 HB3 0.15 0.17 0.13 -0.04 2.98 3.39 1pc3A1 TYR 39 HD2 0.06 0.01 -0.19 -0.04 7.15 6.99 1pc3A1 TYR 39 HE2 0.03 0.09 -0.29 -0.04 6.85 6.64 1pc3A1 PRO 40 HA -0.26 0.07 0.38 -0.51 4.44 4.12 1pc3A1 PRO 40 HB2 -0.21 0.05 -0.01 -0.04 2.28 2.07 1pc3A1 PRO 40 HB3 -0.22 0.09 0.06 -0.04 2.02 1.91 1pc3A1 PRO 40 HG2 -0.18 0.06 0.04 -0.04 2.03 1.92 1pc3A1 PRO 40 HG3 -0.11 -0.01 0.05 -0.04 2.03 1.91 1pc3A1 PRO 40 HD2 0.13 0.24 -0.30 -0.04 3.68 3.72 1pc3A1 PRO 40 HD3 0.33 0.20 0.05 -0.04 3.65 4.18 1pc3A1 LEU 41 H -0.19 0.23 -0.34 -0.55 8.37 7.53 1pc3A1 LEU 41 HA -0.43 0.13 0.47 -0.75 4.35 3.77 1pc3A1 LEU 41 HB2 -0.64 -0.01 0.03 -0.04 1.64 0.97 1pc3A1 LEU 41 HB3 -0.46 0.11 0.07 -0.04 1.64 1.32 1pc3A1 LEU 41 HG -2.31 -0.04 -0.24 -0.04 1.64 -0.98 1pc3A1 LEU 41 HD13 -0.74 0.02 -0.04 -0.04 0.93 0.12 1pc3A1 LEU 41 HD23 -0.80 0.01 -0.11 -0.04 0.89 -0.05 1pc3A1 PHE 42 H 0.00 0.43 -0.11 -0.55 8.34 8.11 1pc3A1 PHE 42 HA 0.11 0.02 0.39 -0.75 4.62 4.39 1pc3A1 PHE 42 HB2 0.02 0.02 -0.02 -0.04 3.15 3.14 1pc3A1 PHE 42 HB3 0.04 0.01 -0.15 -0.04 3.06 2.91 1pc3A1 PHE 42 HD2 0.16 -0.01 -0.13 -0.04 7.28 7.26 1pc3A1 PHE 42 HE2 0.25 0.02 -0.14 -0.04 7.38 7.47 1pc3A1 PHE 42 HZ 0.48 0.05 -0.14 -0.04 7.32 7.68 1pc3A1 ASN 43 H -0.16 0.33 -0.60 -0.55 8.53 7.55 1pc3A1 ASN 43 HA -0.02 0.05 0.47 -0.75 4.76 4.50 1pc3A1 ASN 43 HB2 -0.24 0.19 0.10 -0.04 2.88 2.88 1pc3A1 ASN 43 HB3 -0.12 -0.01 0.05 -0.04 2.79 2.67 1pc3A1 ASN 43 HD21 -1.42 -0.10 -0.12 -0.04 7.03 5.34 1pc3A1 ASN 43 HD22 -0.65 -0.02 -0.12 -0.04 7.74 6.90 1pc3A1 LEU 44 H -0.08 0.39 -0.42 -0.55 8.37 7.72 1pc3A1 LEU 44 HA 0.12 0.14 0.80 -0.75 4.35 4.65 1pc3A1 LEU 44 HB2 -0.02 0.06 0.20 -0.04 1.64 1.85 1pc3A1 LEU 44 HB3 0.33 -0.03 0.04 -0.04 1.64 1.94 1pc3A1 LEU 44 HG -0.10 0.16 0.03 -0.04 1.64 1.68 1pc3A1 LEU 44 HD13 -0.05 -0.01 0.03 -0.04 0.93 0.85 1pc3A1 LEU 44 HD23 0.01 0.01 -0.06 -0.04 0.89 0.80 1pc3A1 TRP 45 H 0.05 0.55 0.16 -0.55 7.97 8.18 1pc3A1 TRP 45 HA 0.11 0.02 0.36 -0.75 4.62 4.36 1pc3A1 TRP 45 HB2 -0.20 -0.04 0.12 -0.04 3.23 3.07 1pc3A1 TRP 45 HB3 0.12 -0.00 -0.08 -0.04 3.23 3.23 1pc3A1 TRP 45 HD1 -0.87 -0.05 -0.02 -0.04 7.22 6.24 1pc3A1 TRP 45 HE1 -0.59 0.40 0.16 -0.04 10.20 10.13 1pc3A1 TRP 45 HE3 -0.94 -0.04 -0.12 -0.04 7.59 6.46 1pc3A1 TRP 45 HZ2 -0.18 0.14 -0.14 -0.04 7.44 7.22 1pc3A1 TRP 45 HZ3 -0.16 -0.06 -0.15 -0.04 7.13 6.72 1pc3A1 TRP 45 HH2 -0.08 -0.01 -0.20 -0.04 7.19 6.87 1pc3A1 GLY 46 H 0.27 0.47 -0.17 -0.55 8.43 8.45 1pc3A1 GLY 46 HA2 0.18 -0.04 0.29 -0.51 4.01 3.93 1pc3A1 GLY 46 HA3 0.18 0.11 0.22 -0.51 4.01 4.01 1pc3A1 PRO 47 HA 0.11 0.06 0.52 -0.51 4.44 4.61 1pc3A1 PRO 47 HB2 0.13 0.07 0.04 -0.04 2.28 2.48 1pc3A1 PRO 47 HB3 0.08 -0.02 0.07 -0.04 2.02 2.10 1pc3A1 PRO 47 HG2 0.06 0.18 0.11 -0.04 2.03 2.34 1pc3A1 PRO 47 HG3 0.05 -0.04 0.01 -0.04 2.03 2.01 1pc3A1 PRO 47 HD2 0.16 0.19 -0.54 -0.04 3.68 3.45 1pc3A1 PRO 47 HD3 0.11 0.03 -0.12 -0.04 3.65 3.63 1pc3A1 ALA 48 H 0.25 0.52 -0.16 -0.55 8.40 8.47 1pc3A1 ALA 48 HA 0.20 0.01 0.39 -0.75 4.34 4.19 1pc3A1 ALA 48 HB3 0.55 0.01 0.07 -0.04 1.41 2.00 1pc3A1 PHE 49 H -0.02 0.64 -0.06 -0.55 8.34 8.35 1pc3A1 PHE 49 HA -0.59 -0.00 0.35 -0.75 4.62 3.63 1pc3A1 PHE 49 HB2 -0.97 -0.01 0.05 -0.04 3.15 2.19 1pc3A1 PHE 49 HB3 -0.17 0.09 0.01 -0.04 3.06 2.94 1pc3A1 PHE 49 HD2 -0.98 0.01 -0.11 -0.04 7.28 6.15 1pc3A1 PHE 49 HE2 -0.16 0.02 -0.10 -0.04 7.38 7.10 1pc3A1 PHE 49 HZ -0.27 -0.02 -0.17 -0.04 7.32 6.83 1pc3A1 HIS 50 H 0.18 0.36 -0.30 -0.55 8.41 8.10 1pc3A1 HIS 50 HA -0.04 0.20 0.40 -0.75 4.63 4.43 1pc3A1 HIS 50 HB2 0.04 -0.01 0.18 -0.04 3.26 3.44 1pc3A1 HIS 50 HB3 0.03 0.01 0.18 -0.04 3.20 3.38 1pc3A1 HIS 50 HD2 0.00 -0.01 -0.21 -0.04 6.97 6.70 1pc3A1 HIS 50 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.69 1pc3A1 GLU 51 H 0.07 0.59 -0.17 -0.55 8.60 8.55 1pc3A1 GLU 51 HA -0.04 -0.04 0.35 -0.75 4.29 3.82 1pc3A1 GLU 51 HB2 0.06 -0.07 0.11 -0.04 2.09 2.15 1pc3A1 GLU 51 HB3 0.04 0.19 0.22 -0.04 1.99 2.39 1pc3A1 GLU 51 HG2 0.01 -0.04 -0.07 -0.04 2.34 2.20 1pc3A1 GLU 51 HG3 -0.05 0.02 -0.32 -0.04 2.34 1.95 1pc3A1 ARG 52 H -0.20 0.33 -0.39 -0.55 8.46 7.65 1pc3A1 ARG 52 HA -0.31 -0.02 0.47 -0.75 4.34 3.73 1pc3A1 ARG 52 HB2 -0.26 0.07 0.12 -0.04 1.90 1.79 1pc3A1 ARG 52 HB3 -0.78 0.07 0.03 -0.04 1.80 1.08 1pc3A1 ARG 52 HG2 -0.20 -0.05 0.04 -0.04 1.67 1.41 1pc3A1 ARG 52 HG3 -0.20 -0.05 0.01 -0.04 1.67 1.38 1pc3A1 ARG 52 HD2 -1.72 0.03 -0.09 -0.04 3.22 1.40 1pc3A1 ARG 52 HD3 -0.60 0.01 0.13 -0.04 3.22 2.72 1pc3A1 TYR 53 H -0.36 0.52 -0.16 -0.55 8.29 7.74 1pc3A1 TYR 53 HA -0.24 0.12 0.86 -0.75 4.56 4.55 1pc3A1 TYR 53 HB2 -0.61 0.03 0.21 -0.04 3.06 2.65 1pc3A1 TYR 53 HB3 -0.28 -0.07 0.09 -0.04 2.98 2.68 1pc3A1 TYR 53 HD2 -0.86 0.08 0.02 -0.04 7.15 6.34 1pc3A1 TYR 53 HE2 -0.23 -0.04 -0.01 -0.04 6.85 6.53 1pc3A1 PRO 54 HA -0.74 0.18 0.42 -0.51 4.44 3.79 1pc3A1 PRO 54 HB2 -0.12 -0.06 -0.01 -0.04 2.28 2.06 1pc3A1 PRO 54 HB3 -0.17 -0.04 0.08 -0.04 2.02 1.85 1pc3A1 PRO 54 HG2 -0.13 -0.05 0.04 -0.04 2.03 1.85 1pc3A1 PRO 54 HG3 -0.21 0.17 0.04 -0.04 2.03 1.98 1pc3A1 PRO 54 HD2 -0.13 -0.01 0.11 -0.04 3.68 3.61 1pc3A1 PRO 54 HD3 -0.23 0.32 -0.43 -0.04 3.65 3.27 1pc3A1 ASN 55 H -0.07 0.09 -0.46 -0.55 8.53 7.54 1pc3A1 ASN 55 HA -0.01 0.06 0.49 -0.75 4.76 4.55 1pc3A1 ASN 55 HB2 -0.00 -0.08 -0.15 -0.04 2.88 2.61 1pc3A1 ASN 55 HB3 -0.02 -0.03 -0.01 -0.04 2.79 2.69 1pc3A1 ASN 55 HD21 -0.02 0.27 -0.19 -0.04 7.03 7.05 1pc3A1 ASN 55 HD22 -0.00 0.14 -0.60 -0.04 7.74 7.24 1pc3A1 VAL 56 H -0.05 0.62 -0.21 -0.55 8.24 8.04 1pc3A1 VAL 56 HA 0.05 0.21 1.09 -0.75 4.13 4.72 1pc3A1 VAL 56 HB 0.04 0.14 0.11 -0.04 2.12 2.37 1pc3A1 VAL 56 HG13 0.18 -0.04 -0.27 -0.04 0.97 0.79 1pc3A1 VAL 56 HG23 0.01 -0.04 -0.09 -0.04 0.95 0.79 1pc3A1 THR 57 H 0.06 0.75 0.43 -0.55 8.28 8.98 1pc3A1 THR 57 HA 0.15 0.20 0.95 -0.75 4.39 4.93 1pc3A1 THR 57 HB 0.03 -0.10 0.13 -0.04 4.32 4.34 1pc3A1 THR 57 HG23 -0.01 -0.02 -0.19 -0.04 1.22 0.96 1pc3A1 ILE 58 H 0.02 0.26 0.16 -0.55 8.25 8.14 1pc3A1 ILE 58 HA -0.05 0.26 1.01 -0.75 4.18 4.64 1pc3A1 ILE 58 HB 0.04 -0.01 0.11 -0.04 1.89 1.99 1pc3A1 ILE 58 HG12 0.03 -0.01 -0.29 -0.04 1.49 1.17 1pc3A1 ILE 58 HG13 -0.01 0.07 -0.01 -0.04 1.21 1.22 1pc3A1 ILE 58 HG23 0.03 -0.02 -0.16 -0.04 0.93 0.74 1pc3A1 ILE 58 HD13 -0.68 -0.01 -0.12 -0.04 0.88 0.04 1pc3A1 THR 59 H -0.01 0.60 0.38 -0.55 8.28 8.69 1pc3A1 THR 59 HA 0.03 0.21 0.99 -0.75 4.39 4.87 1pc3A1 THR 59 HB 0.01 0.01 0.06 -0.04 4.32 4.36 1pc3A1 THR 59 HG23 -0.00 0.01 -0.18 -0.04 1.22 1.01 1pc3A1 ALA 60 H 0.08 0.28 0.19 -0.55 8.40 8.41 1pc3A1 ALA 60 HA -0.02 0.31 0.80 -0.75 4.34 4.68 1pc3A1 ALA 60 HB3 0.10 0.00 -0.18 -0.04 1.41 1.29 1pc3A1 GLN 61 H 0.04 0.21 0.07 -0.55 8.47 8.24 1pc3A1 GLN 61 HA -0.04 0.15 0.69 -0.75 4.36 4.40 1pc3A1 GLN 61 HB2 -0.08 0.01 -0.02 -0.04 2.15 2.02 1pc3A1 GLN 61 HB3 -0.01 0.15 -0.12 -0.04 2.02 2.00 1pc3A1 GLN 61 HG2 -0.03 0.22 0.21 -0.04 2.40 2.77 1pc3A1 GLN 61 HG3 -0.05 -0.23 -0.01 -0.04 2.39 2.06 1pc3A1 GLN 61 HE21 -0.02 0.03 -0.10 -0.04 6.97 6.85 1pc3A1 GLN 61 HE22 -0.02 0.15 -0.10 -0.04 7.69 7.68 1pc3A1 GLY 62 H -0.69 0.26 0.11 -0.55 8.43 7.56 1pc3A1 GLY 62 HA2 -0.20 0.17 0.73 -0.51 4.01 4.19 1pc3A1 GLY 62 HA3 -0.53 0.01 0.40 -0.51 4.01 3.38 1pc3A1 THR 63 H -0.06 0.41 0.34 -0.55 8.28 8.42 1pc3A1 THR 63 HA -0.06 0.24 0.94 -0.75 4.39 4.76 1pc3A1 THR 63 HB -0.03 0.00 0.14 -0.04 4.32 4.40 1pc3A1 THR 63 HG23 -0.06 0.02 -0.24 -0.04 1.22 0.90 1pc3A1 GLY 64 H -0.01 0.29 -0.00 -0.55 8.43 8.16 1pc3A1 GLY 64 HA2 0.02 -0.27 0.47 -0.51 4.01 3.72 1pc3A1 GLY 64 HA3 0.01 0.37 0.76 -0.51 4.01 4.64 1pc3A1 SER 65 H 0.04 -0.11 0.36 -0.55 8.46 8.20 1pc3A1 SER 65 HA 0.02 0.25 0.64 -0.75 4.49 4.65 1pc3A1 SER 65 HB2 0.02 -0.03 0.15 -0.04 3.95 4.05 1pc3A1 SER 65 HB3 -0.02 0.21 0.14 -0.04 3.93 4.22 1pc3A1 GLY 66 H 0.02 0.37 -0.32 -0.55 8.43 7.96 1pc3A1 GLY 66 HA2 -0.01 0.07 0.29 -0.51 4.01 3.85 1pc3A1 GLY 66 HA3 0.01 0.07 0.25 -0.51 4.01 3.83 1pc3A1 ALA 67 H 0.00 0.22 -0.17 -0.55 8.40 7.90 1pc3A1 ALA 67 HA -0.01 0.08 0.41 -0.75 4.34 4.07 1pc3A1 ALA 67 HB3 -0.01 0.03 0.01 -0.04 1.41 1.40 1pc3A1 GLY 68 H -0.01 0.20 -0.33 -0.55 8.43 7.75 1pc3A1 GLY 68 HA2 -0.02 0.11 0.32 -0.51 4.01 3.91 1pc3A1 GLY 68 HA3 -0.00 0.05 0.41 -0.51 4.01 3.96 1pc3A1 ILE 69 H -0.03 0.54 -0.05 -0.55 8.25 8.16 1pc3A1 ILE 69 HA -0.06 0.07 0.38 -0.75 4.18 3.82 1pc3A1 ILE 69 HB -0.06 0.03 0.10 -0.04 1.89 1.93 1pc3A1 ILE 69 HG12 -0.08 0.05 -0.09 -0.04 1.49 1.33 1pc3A1 ILE 69 HG13 -0.06 -0.03 -0.03 -0.04 1.21 1.04 1pc3A1 ILE 69 HG23 -0.11 0.01 -0.20 -0.04 0.93 0.59 1pc3A1 ILE 69 HD13 -0.13 -0.02 -0.14 -0.04 0.88 0.56 1pc3A1 ALA 70 H -0.04 0.54 -0.08 -0.55 8.40 8.27 1pc3A1 ALA 70 HA -0.07 0.06 0.40 -0.75 4.34 3.98 1pc3A1 ALA 70 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1pc3A1 GLN 71 H -0.03 0.78 -0.01 -0.55 8.47 8.67 1pc3A1 GLN 71 HA -0.02 0.05 0.42 -0.75 4.36 4.06 1pc3A1 GLN 71 HB2 -0.02 0.07 -0.01 -0.04 2.15 2.15 1pc3A1 GLN 71 HB3 -0.01 -0.06 -0.07 -0.04 2.02 1.84 1pc3A1 GLN 71 HG2 -0.01 -0.03 -0.03 -0.04 2.40 2.29 1pc3A1 GLN 71 HG3 -0.02 0.15 0.06 -0.04 2.39 2.54 1pc3A1 GLN 71 HE21 -0.01 0.01 -0.07 -0.04 6.97 6.86 1pc3A1 GLN 71 HE22 -0.01 -0.05 -0.04 -0.04 7.69 7.54 1pc3A1 ALA 72 H -0.04 0.46 -0.21 -0.55 8.40 8.06 1pc3A1 ALA 72 HA -0.01 0.12 0.37 -0.75 4.34 4.07 1pc3A1 ALA 72 HB3 -0.02 0.00 0.03 -0.04 1.41 1.38 1pc3A1 ALA 73 H -0.09 0.39 -0.29 -0.55 8.40 7.86 1pc3A1 ALA 73 HA -0.08 0.06 0.39 -0.75 4.34 3.95 1pc3A1 ALA 73 HB3 -0.40 0.01 0.08 -0.04 1.41 1.06 1pc3A1 ALA 74 H -0.02 0.27 -0.25 -0.55 8.40 7.85 1pc3A1 ALA 74 HA 0.04 0.11 0.55 -0.75 4.34 4.28 1pc3A1 ALA 74 HB3 0.01 -0.04 0.10 -0.04 1.41 1.44 1pc3A1 GLY 75 H -0.00 0.32 -0.62 -0.55 8.43 7.58 1pc3A1 GLY 75 HA2 0.01 0.11 0.31 -0.51 4.01 3.92 1pc3A1 GLY 75 HA3 0.01 0.06 0.49 -0.51 4.01 4.05 1pc3A1 THR 76 H -0.00 0.26 -0.23 -0.55 8.28 7.76 1pc3A1 THR 76 HA -0.00 0.08 0.40 -0.75 4.39 4.12 1pc3A1 THR 76 HB -0.01 -0.06 0.03 -0.04 4.32 4.25 1pc3A1 THR 76 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.04 1pc3A1 VAL 77 H -0.01 0.26 -0.24 -0.55 8.24 7.70 1pc3A1 VAL 77 HA -0.01 0.18 0.77 -0.75 4.13 4.31 1pc3A1 VAL 77 HB -0.02 0.13 -0.13 -0.04 2.12 2.06 1pc3A1 VAL 77 HG13 -0.02 -0.03 -0.38 -0.04 0.97 0.50 1pc3A1 VAL 77 HG23 -0.02 -0.02 -0.45 -0.04 0.95 0.42 1pc3A1 ASN 78 H -0.01 0.25 0.27 -0.55 8.53 8.49 1pc3A1 ASN 78 HA 0.01 0.16 0.69 -0.75 4.76 4.87 1pc3A1 ASN 78 HB2 -0.00 0.01 0.14 -0.04 2.88 2.99 1pc3A1 ASN 78 HB3 0.02 0.02 0.12 -0.04 2.79 2.91 1pc3A1 ASN 78 HD21 0.00 -0.00 0.06 -0.04 7.03 7.05 1pc3A1 ASN 78 HD22 0.01 0.02 0.06 -0.04 7.74 7.79 1pc3A1 ILE 79 H -0.01 0.42 0.19 -0.55 8.25 8.30 1pc3A1 ILE 79 HA 0.05 0.34 1.07 -0.75 4.18 4.89 1pc3A1 ILE 79 HB -0.04 -0.11 0.09 -0.04 1.89 1.80 1pc3A1 ILE 79 HG12 0.07 0.01 -0.69 -0.04 1.49 0.84 1pc3A1 ILE 79 HG13 0.04 -0.03 -0.21 -0.04 1.21 0.98 1pc3A1 ILE 79 HG23 0.18 -0.02 -0.24 -0.04 0.93 0.81 1pc3A1 ILE 79 HD13 0.31 0.01 -0.12 -0.04 0.88 1.03 1pc3A1 GLY 80 H 0.03 0.77 0.30 -0.55 8.43 8.99 1pc3A1 GLY 80 HA2 -0.02 0.19 1.04 -0.51 4.01 4.71 1pc3A1 GLY 80 HA3 -0.00 0.17 0.40 -0.51 4.01 4.07 1pc3A1 ALA 81 H -0.00 0.57 0.40 -0.55 8.40 8.82 1pc3A1 ALA 81 HA 0.13 0.43 0.98 -0.75 4.34 5.13 1pc3A1 ALA 81 HB3 0.05 -0.05 -0.06 -0.04 1.41 1.31 1pc3A1 SER 82 H 0.16 0.87 0.32 -0.55 8.46 9.27 1pc3A1 SER 82 HA 0.07 -0.20 0.96 -0.75 4.49 4.56 1pc3A1 SER 82 HB2 0.02 0.06 -0.26 -0.04 3.95 3.72 1pc3A1 SER 82 HB3 0.07 0.19 -0.06 -0.04 3.93 4.09 1pc3A1 ASP 83 H 0.07 -0.09 0.26 -0.55 8.40 8.09 1pc3A1 ASP 83 HA 0.13 0.28 0.76 -0.75 4.63 5.04 1pc3A1 ASP 83 HB2 0.09 -0.05 -0.05 -0.04 2.71 2.66 1pc3A1 ASP 83 HB3 0.07 0.17 0.03 -0.04 2.70 2.93 1pc3A1 ALA 84 H -0.03 -0.09 -0.08 -0.55 8.40 7.65 1pc3A1 ALA 84 HA -0.32 0.24 0.86 -0.75 4.34 4.37 1pc3A1 ALA 84 HB3 -0.92 -0.01 -0.01 -0.04 1.41 0.43 1pc3A1 TYR 85 H -0.76 0.12 0.04 -0.55 8.29 7.14 1pc3A1 TYR 85 HA -0.78 0.13 0.45 -0.75 4.56 3.61 1pc3A1 TYR 85 HB2 -0.28 0.08 0.03 -0.04 3.06 2.84 1pc3A1 TYR 85 HB3 -0.55 0.10 0.05 -0.04 2.98 2.54 1pc3A1 TYR 85 HD2 0.09 0.16 -0.22 -0.04 7.15 7.13 1pc3A1 TYR 85 HE2 0.19 0.00 -0.18 -0.04 6.85 6.82 1pc3A1 LEU 86 H -0.12 0.17 0.05 -0.55 8.37 7.92 1pc3A1 LEU 86 HA -0.10 -0.01 0.46 -0.75 4.35 3.95 1pc3A1 LEU 86 HB2 -0.02 0.04 0.04 -0.04 1.64 1.65 1pc3A1 LEU 86 HB3 -0.01 0.03 -0.09 -0.04 1.64 1.53 1pc3A1 LEU 86 HG -0.11 -0.06 -0.12 -0.04 1.64 1.32 1pc3A1 LEU 86 HD13 -0.03 0.04 -0.29 -0.04 0.93 0.60 1pc3A1 LEU 86 HD23 -0.08 -0.00 -0.12 -0.04 0.89 0.65 1pc3A1 SER 87 H -0.00 0.06 0.15 -0.55 8.46 8.12 1pc3A1 SER 87 HA 0.18 0.19 0.43 -0.75 4.49 4.53 1pc3A1 SER 87 HB2 0.10 0.04 0.16 -0.04 3.95 4.20 1pc3A1 SER 87 HB3 0.08 0.11 0.13 -0.04 3.93 4.20 1pc3A1 GLU 88 H 0.11 0.22 0.16 -0.55 8.60 8.54 1pc3A1 GLU 88 HA 0.05 0.15 0.38 -0.75 4.29 4.11 1pc3A1 GLU 88 HB2 0.06 -0.01 0.08 -0.04 2.09 2.17 1pc3A1 GLU 88 HB3 0.04 0.07 0.06 -0.04 1.99 2.12 1pc3A1 GLU 88 HG2 0.05 0.06 0.05 -0.04 2.34 2.46 1pc3A1 GLU 88 HG3 0.09 -0.05 0.11 -0.04 2.34 2.44 1pc3A1 GLY 89 H 0.05 -0.00 -0.31 -0.55 8.43 7.62 1pc3A1 GLY 89 HA2 0.03 0.17 0.45 -0.51 4.01 4.15 1pc3A1 GLY 89 HA3 0.03 0.06 0.22 -0.51 4.01 3.82 1pc3A1 ASP 90 H 0.05 -0.01 -0.22 -0.55 8.40 7.67 1pc3A1 ASP 90 HA 0.15 0.08 0.35 -0.75 4.63 4.46 1pc3A1 ASP 90 HB2 0.03 0.06 0.07 -0.04 2.71 2.83 1pc3A1 ASP 90 HB3 0.02 0.09 -0.06 -0.04 2.70 2.71 1pc3A1 MET 91 H 0.05 0.42 -0.30 -0.55 8.47 8.10 1pc3A1 MET 91 HA 0.06 0.16 0.36 -0.75 4.52 4.35 1pc3A1 MET 91 HB2 0.04 0.03 0.05 -0.04 2.15 2.22 1pc3A1 MET 91 HB3 0.03 0.01 -0.03 -0.04 2.03 2.00 1pc3A1 MET 91 HG2 0.02 0.09 -0.00 -0.04 2.63 2.70 1pc3A1 MET 91 HG3 0.03 0.01 -0.13 -0.04 2.56 2.43 1pc3A1 MET 91 HE3 0.01 0.00 0.03 -0.04 2.10 2.10 1pc3A1 ALA 92 H 0.04 0.28 -0.34 -0.55 8.40 7.84 1pc3A1 ALA 92 HA 0.01 0.04 0.38 -0.75 4.34 4.01 1pc3A1 ALA 92 HB3 0.01 0.00 0.10 -0.04 1.41 1.47 1pc3A1 ALA 93 H 0.03 0.37 -0.27 -0.55 8.40 7.98 1pc3A1 ALA 93 HA -0.13 0.05 0.53 -0.75 4.34 4.04 1pc3A1 ALA 93 HB3 -0.16 -0.03 0.06 -0.04 1.41 1.25 1pc3A1 HIS 94 H 0.11 0.43 -0.29 -0.55 8.41 8.12 1pc3A1 HIS 94 HA 0.00 0.18 0.96 -0.75 4.63 5.02 1pc3A1 HIS 94 HB2 0.00 -0.05 0.17 -0.04 3.26 3.35 1pc3A1 HIS 94 HB3 0.00 0.05 0.07 -0.04 3.20 3.28 1pc3A1 HIS 94 HD2 0.00 0.14 -0.03 -0.04 6.97 7.03 1pc3A1 HIS 94 HE1 -0.00 -0.10 -0.06 -0.04 7.75 7.54 1pc3A1 LYS 95 H 0.01 0.15 -0.05 -0.55 8.42 7.98 1pc3A1 LYS 95 HA 0.03 0.11 0.53 -0.75 4.32 4.24 1pc3A1 LYS 95 HB2 0.01 -0.02 0.11 -0.04 1.87 1.94 1pc3A1 LYS 95 HB3 0.01 -0.03 0.05 -0.04 1.79 1.78 1pc3A1 LYS 95 HG2 0.01 0.00 0.05 -0.04 1.46 1.48 1pc3A1 LYS 95 HG3 -0.00 0.12 0.01 -0.04 1.46 1.55 1pc3A1 LYS 95 HD2 -0.00 -0.02 0.03 -0.04 1.69 1.66 1pc3A1 LYS 95 HD3 0.00 -0.04 0.02 -0.04 1.68 1.62 1pc3A1 LYS 95 HE2 0.00 -0.04 0.03 -0.04 2.99 2.94 1pc3A1 LYS 95 HE3 -0.01 0.14 0.05 -0.04 2.99 3.13 1pc3A1 GLY 96 H 0.03 0.17 0.19 -0.55 8.43 8.27 1pc3A1 GLY 96 HA2 0.02 0.01 0.38 -0.51 4.01 3.91 1pc3A1 GLY 96 HA3 0.03 0.16 0.73 -0.51 4.01 4.42 1pc3A1 LEU 97 H 0.05 0.45 -0.22 -0.55 8.37 8.11 1pc3A1 LEU 97 HA 0.02 0.16 0.70 -0.75 4.35 4.47 1pc3A1 LEU 97 HB2 0.05 0.08 -0.01 -0.04 1.64 1.73 1pc3A1 LEU 97 HB3 0.03 -0.02 0.05 -0.04 1.64 1.65 1pc3A1 LEU 97 HG -0.02 -0.04 -0.18 -0.04 1.64 1.35 1pc3A1 LEU 97 HD13 -0.01 0.02 -0.34 -0.04 0.93 0.56 1pc3A1 LEU 97 HD23 -0.14 -0.03 -0.10 -0.04 0.89 0.58 1pc3A1 MET 98 H 0.02 0.59 0.34 -0.55 8.47 8.86 1pc3A1 MET 98 HA 0.00 0.09 0.78 -0.75 4.52 4.64 1pc3A1 MET 98 HB2 0.02 0.01 0.02 -0.04 2.15 2.17 1pc3A1 MET 98 HB3 0.02 0.02 -0.13 -0.04 2.03 1.90 1pc3A1 MET 98 HG2 0.02 0.15 0.06 -0.04 2.63 2.82 1pc3A1 MET 98 HG3 0.03 -0.05 -0.12 -0.04 2.56 2.38 1pc3A1 MET 98 HE3 0.02 0.03 -0.14 -0.04 2.10 1.97 1pc3A1 ASN 99 H -0.01 0.25 0.15 -0.55 8.53 8.37 1pc3A1 ASN 99 HA 0.05 0.28 1.05 -0.75 4.76 5.38 1pc3A1 ASN 99 HB2 -0.37 -0.00 -0.13 -0.04 2.88 2.33 1pc3A1 ASN 99 HB3 -0.18 -0.06 -0.06 -0.04 2.79 2.45 1pc3A1 ASN 99 HD21 -0.06 0.16 0.11 -0.04 7.03 7.19 1pc3A1 ASN 99 HD22 -0.00 0.06 0.35 -0.04 7.74 8.10 1pc3A1 ILE 100 H 0.16 0.64 0.26 -0.55 8.25 8.76 1pc3A1 ILE 100 HA 0.11 0.22 1.03 -0.75 4.18 4.79 1pc3A1 ILE 100 HB 0.04 0.07 0.05 -0.04 1.89 2.01 1pc3A1 ILE 100 HG12 0.10 0.06 0.08 -0.04 1.49 1.69 1pc3A1 ILE 100 HG13 0.12 -0.22 0.17 -0.04 1.21 1.24 1pc3A1 ILE 100 HG23 0.06 0.03 -0.18 -0.04 0.93 0.80 1pc3A1 ILE 100 HD13 0.04 0.03 -0.10 -0.04 0.88 0.81 1pc3A1 ALA 101 H 0.01 0.17 0.11 -0.55 8.40 8.14 1pc3A1 ALA 101 HA -0.23 0.12 0.46 -0.75 4.34 3.94 1pc3A1 ALA 101 HB3 -0.45 0.00 0.05 -0.04 1.41 0.97 1pc3A1 LEU 102 H -0.02 0.36 0.40 -0.55 8.37 8.57 1pc3A1 LEU 102 HA 0.02 0.25 0.92 -0.75 4.35 4.78 1pc3A1 LEU 102 HB2 0.26 -0.10 -0.06 -0.04 1.64 1.70 1pc3A1 LEU 102 HB3 0.34 0.00 -0.07 -0.04 1.64 1.87 1pc3A1 LEU 102 HG 0.14 0.16 -0.23 -0.04 1.64 1.68 1pc3A1 LEU 102 HD13 0.41 -0.05 -0.24 -0.04 0.93 1.02 1pc3A1 LEU 102 HD23 0.01 0.03 -0.12 -0.04 0.89 0.76 1pc3A1 ALA 103 H 0.07 0.14 0.36 -0.55 8.40 8.42 1pc3A1 ALA 103 HA 0.12 0.10 0.43 -0.75 4.34 4.24 1pc3A1 ALA 103 HB3 0.25 0.06 -0.04 -0.04 1.41 1.64 1pc3A1 ILE 104 H 0.08 0.71 0.27 -0.55 8.25 8.76 1pc3A1 ILE 104 HA -0.06 0.22 1.16 -0.75 4.18 4.75 1pc3A1 ILE 104 HB 0.01 -0.01 0.06 -0.04 1.89 1.91 1pc3A1 ILE 104 HG12 -0.07 -0.01 -0.15 -0.04 1.49 1.22 1pc3A1 ILE 104 HG13 0.15 -0.07 -0.33 -0.04 1.21 0.91 1pc3A1 ILE 104 HG23 -0.12 0.01 -0.09 -0.04 0.93 0.69 1pc3A1 ILE 104 HD13 0.05 0.02 -0.09 -0.04 0.88 0.83 1pc3A1 SER 105 H -0.23 0.69 0.33 -0.55 8.46 8.70 1pc3A1 SER 105 HA -0.43 0.24 0.88 -0.75 4.49 4.43 1pc3A1 SER 105 HB2 -0.68 -0.11 0.16 -0.04 3.95 3.28 1pc3A1 SER 105 HB3 -1.66 0.03 -0.15 -0.04 3.93 2.10 1pc3A1 ALA 106 H -0.13 0.18 0.25 -0.55 8.40 8.16 1pc3A1 ALA 106 HA -0.00 0.13 0.66 -0.75 4.34 4.37 1pc3A1 ALA 106 HB3 -0.04 0.06 0.04 -0.04 1.41 1.43 1pc3A1 GLN 107 H 0.16 0.59 0.27 -0.55 8.47 8.95 1pc3A1 GLN 107 HA 0.09 0.01 0.95 -0.75 4.36 4.67 1pc3A1 GLN 107 HB2 0.10 -0.12 -0.19 -0.04 2.15 1.90 1pc3A1 GLN 107 HB3 0.11 0.05 -0.01 -0.04 2.02 2.14 1pc3A1 GLN 107 HG2 0.16 0.23 -0.19 -0.04 2.40 2.56 1pc3A1 GLN 107 HG3 0.14 -0.13 -0.26 -0.04 2.39 2.10 1pc3A1 GLN 107 HE21 0.15 0.37 0.07 -0.04 6.97 7.52 1pc3A1 GLN 107 HE22 0.21 -0.18 -0.14 -0.04 7.69 7.54 1pc3A1 GLN 108 H 0.09 0.58 0.29 -0.55 8.47 8.89 1pc3A1 GLN 108 HA 0.20 0.24 1.00 -0.75 4.36 5.04 1pc3A1 GLN 108 HB2 0.06 0.09 0.13 -0.04 2.15 2.38 1pc3A1 GLN 108 HB3 -0.00 -0.03 -0.02 -0.04 2.02 1.92 1pc3A1 GLN 108 HG2 0.06 -0.07 -0.32 -0.04 2.40 2.02 1pc3A1 GLN 108 HG3 0.03 0.08 -0.15 -0.04 2.39 2.31 1pc3A1 GLN 108 HE21 0.10 -0.04 -0.38 -0.04 6.97 6.61 1pc3A1 GLN 108 HE22 0.05 0.01 -0.21 -0.04 7.69 7.49 1pc3A1 VAL 109 H 0.17 0.27 0.16 -0.55 8.24 8.30 1pc3A1 VAL 109 HA 0.15 0.21 1.01 -0.75 4.13 4.74 1pc3A1 VAL 109 HB 0.26 -0.02 0.10 -0.04 2.12 2.42 1pc3A1 VAL 109 HG13 0.34 0.01 -0.21 -0.04 0.97 1.06 1pc3A1 VAL 109 HG23 0.31 -0.02 -0.16 -0.04 0.95 1.03 1pc3A1 ASN 110 H 0.08 0.55 0.28 -0.55 8.53 8.89 1pc3A1 ASN 110 HA -0.08 0.35 0.96 -0.75 4.76 5.24 1pc3A1 ASN 110 HB2 -0.01 -0.07 -0.00 -0.04 2.88 2.75 1pc3A1 ASN 110 HB3 -0.07 0.07 -0.04 -0.04 2.79 2.71 1pc3A1 ASN 110 HD21 -0.03 -0.10 -0.15 -0.04 7.03 6.71 1pc3A1 ASN 110 HD22 -0.12 0.58 -0.05 -0.04 7.74 8.12 1pc3A1 TYR 111 H -0.48 0.45 0.24 -0.55 8.29 7.95 1pc3A1 TYR 111 HA 0.04 0.31 0.80 -0.75 4.56 4.95 1pc3A1 TYR 111 HB2 -0.30 0.07 -0.02 -0.04 3.06 2.77 1pc3A1 TYR 111 HB3 0.19 -0.01 -0.16 -0.04 2.98 2.95 1pc3A1 TYR 111 HD2 -0.13 -0.01 -0.36 -0.04 7.15 6.60 1pc3A1 TYR 111 HE2 -0.04 0.08 -0.18 -0.04 6.85 6.67 1pc3A1 ASN 112 H 0.05 0.55 0.17 -0.55 8.53 8.74 1pc3A1 ASN 112 HA -0.08 0.16 0.97 -0.75 4.76 5.06 1pc3A1 ASN 112 HB2 -0.02 0.15 -0.03 -0.04 2.88 2.94 1pc3A1 ASN 112 HB3 -0.01 -0.19 0.36 -0.04 2.79 2.90 1pc3A1 ASN 112 HD21 -0.02 0.13 -0.23 -0.04 7.03 6.87 1pc3A1 ASN 112 HD22 -0.02 0.40 -0.22 -0.04 7.74 7.86 1pc3A1 LEU 113 H -0.05 0.26 -0.03 -0.55 8.37 8.01 1pc3A1 LEU 113 HA -0.18 0.17 0.91 -0.75 4.35 4.50 1pc3A1 LEU 113 HB2 -0.11 0.01 0.12 -0.04 1.64 1.61 1pc3A1 LEU 113 HB3 -0.23 0.02 0.08 -0.04 1.64 1.47 1pc3A1 LEU 113 HG -0.95 -0.06 -0.38 -0.04 1.64 0.21 1pc3A1 LEU 113 HD13 -1.27 0.00 -0.07 -0.04 0.93 -0.45 1pc3A1 LEU 113 HD23 -0.75 0.02 0.01 -0.04 0.89 0.13 1pc3A1 PRO 114 HA -0.05 0.07 0.52 -0.51 4.44 4.47 1pc3A1 PRO 114 HB2 -0.03 0.00 0.02 -0.04 2.28 2.23 1pc3A1 PRO 114 HB3 -0.04 0.10 0.12 -0.04 2.02 2.15 1pc3A1 PRO 114 HG2 -0.04 -0.01 0.11 -0.04 2.03 2.05 1pc3A1 PRO 114 HG3 -0.03 0.08 0.08 -0.04 2.03 2.11 1pc3A1 PRO 114 HD2 -0.07 0.11 0.13 -0.04 3.68 3.80 1pc3A1 PRO 114 HD3 -0.06 0.16 -0.05 -0.04 3.65 3.66 1pc3A1 GLY 115 H -0.04 0.16 0.14 -0.55 8.43 8.15 1pc3A1 GLY 115 HA2 -0.03 -0.03 0.37 -0.51 4.01 3.81 1pc3A1 GLY 115 HA3 -0.03 0.17 0.70 -0.51 4.01 4.34 1pc3A1 VAL 116 H -0.04 0.50 -0.32 -0.55 8.24 7.82 1pc3A1 VAL 116 HA -0.03 0.06 0.77 -0.75 4.13 4.18 1pc3A1 VAL 116 HB -0.03 0.13 0.20 -0.04 2.12 2.37 1pc3A1 VAL 116 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 1pc3A1 VAL 116 HG23 -0.08 0.02 -0.06 -0.04 0.95 0.79 1pc3A1 SER 117 H -0.03 0.21 0.11 -0.55 8.46 8.20 1pc3A1 SER 117 HA -0.06 0.08 0.36 -0.75 4.49 4.12 1pc3A1 SER 117 HB2 -0.03 -0.04 0.10 -0.04 3.95 3.93 1pc3A1 SER 117 HB3 -0.05 -0.01 -0.01 -0.04 3.93 3.81 1pc3A1 GLU 118 H -0.02 -0.01 -0.13 -0.55 8.60 7.89 1pc3A1 GLU 118 HA -0.05 0.05 0.34 -0.75 4.29 3.88 1pc3A1 GLU 118 HB2 0.01 -0.01 -0.11 -0.04 2.09 1.94 1pc3A1 GLU 118 HB3 0.03 0.06 -0.09 -0.04 1.99 1.95 1pc3A1 GLU 118 HG2 0.01 0.06 -0.04 -0.04 2.34 2.33 1pc3A1 GLU 118 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 1pc3A1 HIS 119 H 0.10 0.12 0.08 -0.55 8.41 8.16 1pc3A1 HIS 119 HA 0.15 0.15 0.69 -0.75 4.63 4.87 1pc3A1 HIS 119 HB2 0.06 -0.10 0.20 -0.04 3.26 3.39 1pc3A1 HIS 119 HB3 0.10 0.04 0.07 -0.04 3.20 3.38 1pc3A1 HIS 119 HD2 0.03 -0.05 0.04 -0.04 6.97 6.94 1pc3A1 HIS 119 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 1pc3A1 LEU 120 H 0.29 0.21 -0.08 -0.55 8.37 8.25 1pc3A1 LEU 120 HA 0.06 0.03 0.26 -0.75 4.35 3.95 1pc3A1 LEU 120 HB2 -0.09 -0.07 -0.06 -0.04 1.64 1.39 1pc3A1 LEU 120 HB3 0.03 0.08 -0.10 -0.04 1.64 1.62 1pc3A1 LEU 120 HG -0.07 0.09 -0.07 -0.04 1.64 1.54 1pc3A1 LEU 120 HD13 -0.48 -0.00 -0.08 -0.04 0.93 0.32 1pc3A1 LEU 120 HD23 -0.00 -0.00 -0.11 -0.04 0.89 0.74 1pc3A1 LYS 121 H 0.01 0.17 0.14 -0.55 8.42 8.17 1pc3A1 LYS 121 HA 0.14 0.24 0.94 -0.75 4.32 4.88 1pc3A1 LYS 121 HB2 -0.29 0.10 0.12 -0.04 1.87 1.77 1pc3A1 LYS 121 HB3 -0.76 -0.04 0.03 -0.04 1.79 0.98 1pc3A1 LYS 121 HG2 -0.05 -0.01 -0.03 -0.04 1.46 1.33 1pc3A1 LYS 121 HG3 -0.12 0.00 0.06 -0.04 1.46 1.36 1pc3A1 LYS 121 HD2 -1.06 -0.06 0.01 -0.04 1.69 0.53 1pc3A1 LYS 121 HD3 -0.19 -0.05 0.03 -0.04 1.68 1.43 1pc3A1 LYS 121 HE2 -0.51 0.24 0.17 -0.04 2.99 2.85 1pc3A1 LYS 121 HE3 -0.46 -0.08 0.07 -0.04 2.99 2.48 1pc3A1 LEU 122 H 0.32 0.72 0.41 -0.55 8.37 9.27 1pc3A1 LEU 122 HA 0.18 0.14 0.75 -0.75 4.35 4.66 1pc3A1 LEU 122 HB2 0.24 -0.01 -0.08 -0.04 1.64 1.75 1pc3A1 LEU 122 HB3 0.18 -0.08 0.03 -0.04 1.64 1.74 1pc3A1 LEU 122 HG 0.20 0.00 -0.67 -0.04 1.64 1.14 1pc3A1 LEU 122 HD13 0.31 -0.01 -0.18 -0.04 0.93 1.00 1pc3A1 LEU 122 HD23 0.12 0.04 -0.09 -0.04 0.89 0.92 1pc3A1 ASN 123 H 0.14 0.13 0.20 -0.55 8.53 8.46 1pc3A1 ASN 123 HA 0.18 0.20 0.81 -0.75 4.76 5.20 1pc3A1 ASN 123 HB2 -0.04 0.01 0.21 -0.04 2.88 3.02 1pc3A1 ASN 123 HB3 0.08 0.15 0.00 -0.04 2.79 2.98 1pc3A1 ASN 123 HD21 0.08 0.05 -0.02 -0.04 7.03 7.09 1pc3A1 ASN 123 HD22 0.12 0.13 -0.04 -0.04 7.74 7.91 1pc3A1 GLY 124 H -0.30 0.32 0.15 -0.55 8.43 8.05 1pc3A1 GLY 124 HA2 -0.43 0.07 0.33 -0.51 4.01 3.47 1pc3A1 GLY 124 HA3 -0.78 0.18 0.25 -0.51 4.01 3.15 1pc3A1 LYS 125 H -0.13 0.12 -0.16 -0.55 8.42 7.69 1pc3A1 LYS 125 HA -0.08 0.13 0.40 -0.75 4.32 4.02 1pc3A1 LYS 125 HB2 -0.06 0.05 0.08 -0.04 1.87 1.90 1pc3A1 LYS 125 HB3 -0.02 0.01 -0.03 -0.04 1.79 1.71 1pc3A1 LYS 125 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 1pc3A1 LYS 125 HG3 -0.02 -0.04 0.04 -0.04 1.46 1.40 1pc3A1 LYS 125 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.64 1pc3A1 LYS 125 HD3 -0.06 0.09 0.00 -0.04 1.68 1.68 1pc3A1 LYS 125 HE2 -0.05 -0.08 0.04 -0.04 2.99 2.86 1pc3A1 LYS 125 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.92 1pc3A1 VAL 126 H -0.01 0.06 -0.20 -0.55 8.24 7.55 1pc3A1 VAL 126 HA -0.01 0.10 0.43 -0.75 4.13 3.90 1pc3A1 VAL 126 HB 0.05 -0.09 0.10 -0.04 2.12 2.14 1pc3A1 VAL 126 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.78 1pc3A1 VAL 126 HG23 0.03 0.03 -0.02 -0.04 0.95 0.94 1pc3A1 LEU 127 H 0.00 0.41 -0.17 -0.55 8.37 8.06 1pc3A1 LEU 127 HA 0.12 0.08 0.41 -0.75 4.35 4.22 1pc3A1 LEU 127 HB2 -0.03 0.03 0.06 -0.04 1.64 1.66 1pc3A1 LEU 127 HB3 0.17 -0.00 -0.07 -0.04 1.64 1.69 1pc3A1 LEU 127 HG 0.17 -0.05 -0.05 -0.04 1.64 1.67 1pc3A1 LEU 127 HD13 0.31 -0.00 -0.23 -0.04 0.93 0.97 1pc3A1 LEU 127 HD23 0.40 0.01 -0.09 -0.04 0.89 1.16 1pc3A1 ALA 128 H -0.09 0.46 -0.26 -0.55 8.40 7.97 1pc3A1 ALA 128 HA -0.14 0.05 0.41 -0.75 4.34 3.91 1pc3A1 ALA 128 HB3 0.04 0.03 0.12 -0.04 1.41 1.56 1pc3A1 ALA 129 H 0.04 0.35 -0.30 -0.55 8.40 7.95 1pc3A1 ALA 129 HA 0.09 0.03 0.36 -0.75 4.34 4.07 1pc3A1 ALA 129 HB3 0.01 0.05 0.06 -0.04 1.41 1.48 1pc3A1 MET 130 H 0.04 0.38 -0.26 -0.55 8.47 8.07 1pc3A1 MET 130 HA -0.09 0.13 0.50 -0.75 4.52 4.30 1pc3A1 MET 130 HB2 0.03 0.07 0.15 -0.04 2.15 2.36 1pc3A1 MET 130 HB3 -0.21 0.02 -0.05 -0.04 2.03 1.75 1pc3A1 MET 130 HG2 -0.35 0.04 -0.06 -0.04 2.63 2.22 1pc3A1 MET 130 HG3 -0.15 0.01 0.02 -0.04 2.56 2.40 1pc3A1 MET 130 HE3 -0.43 0.01 -0.13 -0.04 2.10 1.51 1pc3A1 TYR 131 H 0.32 0.50 -0.12 -0.55 8.29 8.44 1pc3A1 TYR 131 HA 0.24 0.13 0.49 -0.75 4.56 4.67 1pc3A1 TYR 131 HB2 0.15 0.04 0.13 -0.04 3.06 3.34 1pc3A1 TYR 131 HB3 0.64 -0.02 0.07 -0.04 2.98 3.63 1pc3A1 TYR 131 HD2 0.34 0.14 -0.01 -0.04 7.15 7.58 1pc3A1 TYR 131 HE2 0.18 0.04 -0.26 -0.04 6.85 6.77 1pc3A1 GLN 132 H 0.25 0.20 -0.55 -0.55 8.47 7.82 1pc3A1 GLN 132 HA 0.23 0.14 0.78 -0.75 4.36 4.76 1pc3A1 GLN 132 HB2 0.16 -0.06 0.09 -0.04 2.15 2.30 1pc3A1 GLN 132 HB3 0.11 -0.06 0.10 -0.04 2.02 2.13 1pc3A1 GLN 132 HG2 0.21 0.02 -0.01 -0.04 2.40 2.57 1pc3A1 GLN 132 HG3 0.56 0.23 -0.02 -0.04 2.39 3.12 1pc3A1 GLN 132 HE21 0.08 -0.12 -0.07 -0.04 6.97 6.82 1pc3A1 GLN 132 HE22 -0.02 0.13 -0.02 -0.04 7.69 7.75 1pc3A1 GLY 133 H 0.08 0.34 -0.29 -0.55 8.43 8.02 1pc3A1 GLY 133 HA2 0.01 0.14 0.27 -0.51 4.01 3.92 1pc3A1 GLY 133 HA3 0.04 0.07 0.48 -0.51 4.01 4.10 1pc3A1 THR 134 H 0.04 0.29 -0.13 -0.55 8.28 7.94 1pc3A1 THR 134 HA 0.00 0.13 0.62 -0.75 4.39 4.39 1pc3A1 THR 134 HB 0.01 -0.06 0.06 -0.04 4.32 4.28 1pc3A1 THR 134 HG23 0.03 0.02 -0.08 -0.04 1.22 1.15 1pc3A1 ILE 135 H -0.03 0.35 -0.24 -0.55 8.25 7.79 1pc3A1 ILE 135 HA -0.06 0.08 0.85 -0.75 4.18 4.30 1pc3A1 ILE 135 HB -0.12 0.00 -0.07 -0.04 1.89 1.66 1pc3A1 ILE 135 HG12 -0.08 0.04 -0.06 -0.04 1.49 1.35 1pc3A1 ILE 135 HG13 -0.08 -0.08 -0.03 -0.04 1.21 0.98 1pc3A1 ILE 135 HG23 -0.22 -0.02 -0.16 -0.04 0.93 0.48 1pc3A1 ILE 135 HD13 -0.03 0.04 -0.32 -0.04 0.88 0.53 1pc3A1 LYS 136 H -0.06 0.09 0.07 -0.55 8.42 7.96 1pc3A1 LYS 136 HA -0.08 0.32 0.94 -0.75 4.32 4.74 1pc3A1 LYS 136 HB2 -0.03 -0.05 0.01 -0.04 1.87 1.76 1pc3A1 LYS 136 HB3 -0.02 0.02 0.12 -0.04 1.79 1.87 1pc3A1 LYS 136 HG2 -0.02 0.19 -0.15 -0.04 1.46 1.44 1pc3A1 LYS 136 HG3 -0.03 -0.03 -0.24 -0.04 1.46 1.13 1pc3A1 LYS 136 HD2 -0.01 -0.08 0.00 -0.04 1.69 1.57 1pc3A1 LYS 136 HD3 -0.01 -0.01 0.02 -0.04 1.68 1.64 1pc3A1 LYS 136 HE2 -0.00 -0.08 0.02 -0.04 2.99 2.89 1pc3A1 LYS 136 HE3 -0.00 0.16 0.04 -0.04 2.99 3.14 1pc3A1 THR 137 H -0.10 0.05 0.09 -0.55 8.28 7.77 1pc3A1 THR 137 HA -0.02 0.36 0.90 -0.75 4.39 4.88 1pc3A1 THR 137 HB 0.05 0.06 -0.09 -0.04 4.32 4.30 1pc3A1 THR 137 HG23 0.01 -0.00 -0.25 -0.04 1.22 0.94 1pc3A1 TRP 138 H 0.24 0.73 0.05 -0.55 7.97 8.45 1pc3A1 TRP 138 HA -0.03 0.05 0.41 -0.75 4.62 4.29 1pc3A1 TRP 138 HB2 -0.03 0.04 0.02 -0.04 3.23 3.23 1pc3A1 TRP 138 HB3 -0.05 -0.04 0.04 -0.04 3.23 3.14 1pc3A1 TRP 138 HD1 -0.01 0.15 -0.35 -0.04 7.22 6.97 1pc3A1 TRP 138 HE1 -0.00 0.42 -0.02 -0.04 10.20 10.55 1pc3A1 TRP 138 HE3 -0.14 -0.01 -0.02 -0.04 7.59 7.38 1pc3A1 TRP 138 HZ2 0.03 0.08 -0.24 -0.04 7.44 7.27 1pc3A1 TRP 138 HZ3 -0.28 -0.03 -0.13 -0.04 7.13 6.65 1pc3A1 TRP 138 HH2 -0.07 -0.04 -0.16 -0.04 7.19 6.87 1pc3A1 ASP 139 H 0.09 0.04 -0.42 -0.55 8.40 7.56 1pc3A1 ASP 139 HA 0.08 0.20 0.79 -0.75 4.63 4.94 1pc3A1 ASP 139 HB2 0.04 -0.04 0.06 -0.04 2.71 2.73 1pc3A1 ASP 139 HB3 0.07 0.25 -0.37 -0.04 2.70 2.61 1pc3A1 ASP 140 H -0.02 0.34 -0.35 -0.55 8.40 7.81 1pc3A1 ASP 140 HA -0.01 0.10 0.39 -0.75 4.63 4.34 1pc3A1 ASP 140 HB2 -0.07 0.05 0.17 -0.04 2.71 2.82 1pc3A1 ASP 140 HB3 -0.08 -0.02 0.06 -0.04 2.70 2.62 1pc3A1 PRO 141 HA 0.00 0.11 0.43 -0.51 4.44 4.47 1pc3A1 PRO 141 HB2 -0.00 -0.01 0.10 -0.04 2.28 2.32 1pc3A1 PRO 141 HB3 -0.00 0.05 0.08 -0.04 2.02 2.11 1pc3A1 PRO 141 HG2 -0.00 0.05 0.10 -0.04 2.03 2.14 1pc3A1 PRO 141 HG3 0.00 0.09 0.11 -0.04 2.03 2.19 1pc3A1 PRO 141 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 1pc3A1 PRO 141 HD3 -0.00 0.19 0.23 -0.04 3.65 4.02 1pc3A1 GLN 142 H -0.02 0.13 -0.21 -0.55 8.47 7.83 1pc3A1 GLN 142 HA 0.00 0.08 0.36 -0.75 4.36 4.05 1pc3A1 GLN 142 HB2 -0.03 0.00 -0.02 -0.04 2.15 2.06 1pc3A1 GLN 142 HB3 -0.01 -0.01 -0.02 -0.04 2.02 1.94 1pc3A1 GLN 142 HG2 -0.00 0.03 -0.00 -0.04 2.40 2.38 1pc3A1 GLN 142 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.33 1pc3A1 GLN 142 HE21 -0.00 0.03 -0.08 -0.04 6.97 6.87 1pc3A1 GLN 142 HE22 0.00 -0.03 -0.07 -0.04 7.69 7.54 1pc3A1 ILE 143 H -0.02 0.36 -0.43 -0.55 8.25 7.61 1pc3A1 ILE 143 HA 0.01 0.10 0.64 -0.75 4.18 4.17 1pc3A1 ILE 143 HB 0.02 0.14 -0.04 -0.04 1.89 1.96 1pc3A1 ILE 143 HG12 -0.08 -0.04 -0.09 -0.04 1.49 1.24 1pc3A1 ILE 143 HG13 -0.09 -0.14 -0.08 -0.04 1.21 0.85 1pc3A1 ILE 143 HG23 0.11 0.02 -0.10 -0.04 0.93 0.93 1pc3A1 ILE 143 HD13 -0.27 0.00 -0.06 -0.04 0.88 0.52 1pc3A1 ALA 144 H 0.01 0.44 -0.08 -0.55 8.40 8.22 1pc3A1 ALA 144 HA 0.01 0.11 0.36 -0.75 4.34 4.07 1pc3A1 ALA 144 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1pc3A1 ALA 145 H 0.00 0.48 -0.30 -0.55 8.40 8.04 1pc3A1 ALA 145 HA -0.00 0.02 0.35 -0.75 4.34 3.96 1pc3A1 ALA 145 HB3 0.01 0.00 0.03 -0.04 1.41 1.40 1pc3A1 LEU 146 H -0.01 0.25 -0.46 -0.55 8.37 7.60 1pc3A1 LEU 146 HA -0.07 0.08 0.62 -0.75 4.35 4.22 1pc3A1 LEU 146 HB2 -0.02 0.18 0.11 -0.04 1.64 1.86 1pc3A1 LEU 146 HB3 -0.16 -0.07 0.05 -0.04 1.64 1.42 1pc3A1 LEU 146 HG 0.03 0.06 0.01 -0.04 1.64 1.69 1pc3A1 LEU 146 HD13 0.11 -0.04 -0.06 -0.04 0.93 0.90 1pc3A1 LEU 146 HD23 0.09 -0.01 -0.06 -0.04 0.89 0.86 1pc3A1 ASN 147 H -0.02 0.28 -0.43 -0.55 8.53 7.80 1pc3A1 ASN 147 HA -0.06 0.17 0.93 -0.75 4.76 5.05 1pc3A1 ASN 147 HB2 0.00 0.04 0.14 -0.04 2.88 3.02 1pc3A1 ASN 147 HB3 -0.01 -0.09 0.10 -0.04 2.79 2.75 1pc3A1 ASN 147 HD21 0.02 0.21 0.05 -0.04 7.03 7.27 1pc3A1 ASN 147 HD22 0.02 0.41 0.03 -0.04 7.74 8.16 1pc3A1 PRO 148 HA -0.01 0.03 0.47 -0.51 4.44 4.42 1pc3A1 PRO 148 HB2 -0.01 -0.03 0.03 -0.04 2.28 2.23 1pc3A1 PRO 148 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 1pc3A1 PRO 148 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.99 1pc3A1 PRO 148 HG3 -0.02 0.15 0.02 -0.04 2.03 2.14 1pc3A1 PRO 148 HD2 -0.04 0.05 0.03 -0.04 3.68 3.68 1pc3A1 PRO 148 HD3 -0.05 0.17 -0.70 -0.04 3.65 3.02 1pc3A1 GLY 149 H -0.00 0.13 0.16 -0.55 8.43 8.18 1pc3A1 GLY 149 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.81 1pc3A1 GLY 149 HA3 -0.00 0.11 0.51 -0.51 4.01 4.11 1pc3A1 VAL 150 H -0.00 0.45 -0.45 -0.55 8.24 7.69 1pc3A1 VAL 150 HA -0.00 0.04 0.62 -0.75 4.13 4.04 1pc3A1 VAL 150 HB 0.00 0.17 0.05 -0.04 2.12 2.31 1pc3A1 VAL 150 HG13 -0.00 -0.03 -0.24 -0.04 0.97 0.65 1pc3A1 VAL 150 HG23 -0.00 0.01 -0.12 -0.04 0.95 0.80 1pc3A1 ASN 151 H -0.00 0.13 0.11 -0.55 8.53 8.23 1pc3A1 ASN 151 HA 0.01 0.10 0.61 -0.75 4.76 4.72 1pc3A1 ASN 151 HB2 -0.00 -0.01 0.20 -0.04 2.88 3.02 1pc3A1 ASN 151 HB3 0.00 0.01 0.02 -0.04 2.79 2.77 1pc3A1 ASN 151 HD21 -0.00 0.00 0.05 -0.04 7.03 7.03 1pc3A1 ASN 151 HD22 -0.00 -0.01 0.08 -0.04 7.74 7.77 1pc3A1 LEU 152 H 0.02 0.24 0.09 -0.55 8.37 8.18 1pc3A1 LEU 152 HA 0.02 0.13 0.59 -0.75 4.35 4.34 1pc3A1 LEU 152 HB2 0.06 -0.09 0.09 -0.04 1.64 1.66 1pc3A1 LEU 152 HB3 0.12 0.21 -0.15 -0.04 1.64 1.78 1pc3A1 LEU 152 HG 0.03 0.04 -0.17 -0.04 1.64 1.50 1pc3A1 LEU 152 HD13 0.06 0.03 -0.09 -0.04 0.93 0.89 1pc3A1 LEU 152 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 1pc3A1 PRO 153 HA 0.03 0.09 0.42 -0.51 4.44 4.47 1pc3A1 PRO 153 HB2 0.03 -0.09 0.07 -0.04 2.28 2.24 1pc3A1 PRO 153 HB3 -0.00 0.11 0.08 -0.04 2.02 2.16 1pc3A1 PRO 153 HG2 0.05 -0.05 -0.01 -0.04 2.03 1.97 1pc3A1 PRO 153 HG3 -0.08 0.11 0.04 -0.04 2.03 2.06 1pc3A1 PRO 153 HD2 0.02 0.10 0.14 -0.04 3.68 3.90 1pc3A1 PRO 153 HD3 -0.03 0.25 0.19 -0.04 3.65 4.03 1pc3A1 GLY 154 H 0.04 0.16 0.10 -0.55 8.43 8.19 1pc3A1 GLY 154 HA2 0.07 0.07 0.58 -0.51 4.01 4.22 1pc3A1 GLY 154 HA3 0.05 0.02 0.33 -0.51 4.01 3.90 1pc3A1 THR 155 H 0.11 0.01 -0.59 -0.55 8.28 7.26 1pc3A1 THR 155 HA 0.09 0.02 0.34 -0.75 4.39 4.09 1pc3A1 THR 155 HB 0.22 -0.01 -0.05 -0.04 4.32 4.44 1pc3A1 THR 155 HG23 0.09 0.07 -0.10 -0.04 1.22 1.24 1pc3A1 ALA 156 H 0.10 0.06 0.20 -0.55 8.40 8.22 1pc3A1 ALA 156 HA 0.05 0.20 0.72 -0.75 4.34 4.56 1pc3A1 ALA 156 HB3 0.04 0.00 0.12 -0.04 1.41 1.54 1pc3A1 VAL 157 H -0.05 0.47 0.13 -0.55 8.24 8.23 1pc3A1 VAL 157 HA 0.17 0.24 0.61 -0.75 4.13 4.40 1pc3A1 VAL 157 HB -0.20 0.09 0.00 -0.04 2.12 1.98 1pc3A1 VAL 157 HG13 -0.26 -0.02 -0.19 -0.04 0.97 0.46 1pc3A1 VAL 157 HG23 -0.82 -0.04 -0.41 -0.04 0.95 -0.37 1pc3A1 VAL 158 H 0.14 0.46 0.10 -0.55 8.24 8.39 1pc3A1 VAL 158 HA -0.02 0.24 0.82 -0.75 4.13 4.42 1pc3A1 VAL 158 HB 0.05 -0.12 0.08 -0.04 2.12 2.09 1pc3A1 VAL 158 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.89 1pc3A1 VAL 158 HG23 0.06 0.04 -0.31 -0.04 0.95 0.70 1pc3A1 PRO 159 HA -0.29 -0.00 0.64 -0.51 4.44 4.28 1pc3A1 PRO 159 HB2 -1.18 -0.03 -0.02 -0.04 2.28 1.01 1pc3A1 PRO 159 HB3 -0.78 -0.05 -0.15 -0.04 2.02 0.99 1pc3A1 PRO 159 HG2 -0.07 -0.04 -0.09 -0.04 2.03 1.79 1pc3A1 PRO 159 HG3 -0.14 0.15 -0.05 -0.04 2.03 1.96 1pc3A1 PRO 159 HD2 -0.06 0.14 0.02 -0.04 3.68 3.74 1pc3A1 PRO 159 HD3 -0.12 0.17 -0.21 -0.04 3.65 3.44 1pc3A1 LEU 160 H -0.01 0.48 0.47 -0.55 8.37 8.76 1pc3A1 LEU 160 HA -0.17 0.19 0.77 -0.75 4.35 4.38 1pc3A1 LEU 160 HB2 -0.11 -0.00 0.20 -0.04 1.64 1.69 1pc3A1 LEU 160 HB3 -0.18 -0.10 0.06 -0.04 1.64 1.39 1pc3A1 LEU 160 HG -0.04 0.14 0.09 -0.04 1.64 1.79 1pc3A1 LEU 160 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.62 1pc3A1 LEU 160 HD23 -0.09 0.01 -0.09 -0.04 0.89 0.67 1pc3A1 HIS 161 H -0.52 0.70 0.40 -0.55 8.41 8.44 1pc3A1 HIS 161 HA -0.32 0.01 0.75 -0.75 4.63 4.31 1pc3A1 HIS 161 HB2 -0.86 -0.10 0.09 -0.04 3.26 2.36 1pc3A1 HIS 161 HB3 -0.96 0.11 -0.16 -0.04 3.20 2.16 1pc3A1 HIS 161 HD2 -0.17 0.12 -0.17 -0.04 6.97 6.71 1pc3A1 HIS 161 HE1 0.05 -0.08 -0.20 -0.04 7.75 7.47 1pc3A1 ARG 162 H 0.17 0.07 0.17 -0.55 8.46 8.32 1pc3A1 ARG 162 HA -0.03 0.27 0.71 -0.75 4.34 4.53 1pc3A1 ARG 162 HB2 0.25 0.02 0.19 -0.04 1.90 2.32 1pc3A1 ARG 162 HB3 0.09 -0.06 0.11 -0.04 1.80 1.91 1pc3A1 ARG 162 HG2 -0.20 0.11 0.04 -0.04 1.67 1.58 1pc3A1 ARG 162 HG3 0.15 -0.23 0.04 -0.04 1.67 1.59 1pc3A1 ARG 162 HD2 -0.10 0.29 -0.06 -0.04 3.22 3.31 1pc3A1 ARG 162 HD3 -0.15 0.01 -0.21 -0.04 3.22 2.83 1pc3A1 SER 163 H 0.03 0.61 0.25 -0.55 8.46 8.79 1pc3A1 SER 163 HA 0.17 0.22 0.62 -0.75 4.49 4.74 1pc3A1 SER 163 HB2 0.06 0.04 -0.03 -0.04 3.95 3.98 1pc3A1 SER 163 HB3 0.04 0.01 -0.17 -0.04 3.93 3.77 1pc3A1 ASP 164 H 0.05 -0.07 0.05 -0.55 8.40 7.89 1pc3A1 ASP 164 HA 0.05 0.23 0.73 -0.75 4.63 4.89 1pc3A1 ASP 164 HB2 0.02 0.08 0.11 -0.04 2.71 2.88 1pc3A1 ASP 164 HB3 0.02 0.07 0.08 -0.04 2.70 2.82 1pc3A1 GLY 165 H 0.05 0.16 0.15 -0.55 8.43 8.24 1pc3A1 GLY 165 HA2 0.09 0.30 0.36 -0.51 4.01 4.24 1pc3A1 GLY 165 HA3 0.05 -0.04 0.32 -0.51 4.01 3.83 1pc3A1 SER 166 H 0.12 0.89 0.46 -0.55 8.46 9.39 1pc3A1 SER 166 HA 0.07 -0.20 1.19 -0.75 4.49 4.79 1pc3A1 SER 166 HB2 0.09 -0.02 0.03 -0.04 3.95 4.02 1pc3A1 SER 166 HB3 0.17 0.41 0.17 -0.04 3.93 4.63 1pc3A1 GLY 167 H 0.08 -0.06 0.36 -0.55 8.43 8.25 1pc3A1 GLY 167 HA2 0.07 0.22 0.49 -0.51 4.01 4.28 1pc3A1 GLY 167 HA3 0.07 -0.07 0.42 -0.51 4.01 3.92 1pc3A1 ASP 168 H 0.13 -0.05 -0.00 -0.55 8.40 7.94 1pc3A1 ASP 168 HA 0.15 0.14 0.36 -0.75 4.63 4.53 1pc3A1 ASP 168 HB2 0.21 -0.07 0.08 -0.04 2.71 2.89 1pc3A1 ASP 168 HB3 0.38 0.21 -0.09 -0.04 2.70 3.16 1pc3A1 THR 169 H 0.24 -0.03 -0.36 -0.55 8.28 7.59 1pc3A1 THR 169 HA -0.14 0.09 0.41 -0.75 4.39 3.99 1pc3A1 THR 169 HB 0.23 0.14 0.22 -0.04 4.32 4.87 1pc3A1 THR 169 HG23 0.29 0.05 -0.18 -0.04 1.22 1.34 1pc3A1 PHE 170 H 0.27 0.17 -0.16 -0.55 8.34 8.06 1pc3A1 PHE 170 HA 0.09 0.05 0.32 -0.75 4.62 4.33 1pc3A1 PHE 170 HB2 0.03 -0.08 -0.09 -0.04 3.15 2.97 1pc3A1 PHE 170 HB3 0.01 0.09 0.11 -0.04 3.06 3.23 1pc3A1 PHE 170 HD2 -0.00 -0.08 -0.20 -0.04 7.28 6.95 1pc3A1 PHE 170 HE2 -0.14 0.03 -0.07 -0.04 7.38 7.17 1pc3A1 PHE 170 HZ -0.46 0.05 -0.09 -0.04 7.32 6.78 1pc3A1 LEU 171 H 0.20 0.47 -0.15 -0.55 8.37 8.35 1pc3A1 LEU 171 HA -0.01 0.05 0.34 -0.75 4.35 3.98 1pc3A1 LEU 171 HB2 0.09 0.00 0.04 -0.04 1.64 1.74 1pc3A1 LEU 171 HB3 0.04 0.01 -0.08 -0.04 1.64 1.58 1pc3A1 LEU 171 HG 0.15 0.10 -0.08 -0.04 1.64 1.77 1pc3A1 LEU 171 HD13 0.06 -0.02 -0.23 -0.04 0.93 0.71 1pc3A1 LEU 171 HD23 0.19 0.05 -0.07 -0.04 0.89 1.02 1pc3A1 PHE 172 H 0.03 0.64 -0.10 -0.55 8.34 8.35 1pc3A1 PHE 172 HA -0.16 0.01 0.40 -0.75 4.62 4.13 1pc3A1 PHE 172 HB2 -0.58 -0.03 0.10 -0.04 3.15 2.59 1pc3A1 PHE 172 HB3 -0.74 0.06 0.16 -0.04 3.06 2.51 1pc3A1 PHE 172 HD2 -0.32 0.00 -0.07 -0.04 7.28 6.85 1pc3A1 PHE 172 HE2 -0.53 0.05 -0.10 -0.04 7.38 6.75 1pc3A1 PHE 172 HZ -0.03 0.05 -0.11 -0.04 7.32 7.18 1pc3A1 THR 173 H -0.09 0.70 -0.03 -0.55 8.28 8.30 1pc3A1 THR 173 HA -0.53 0.02 0.35 -0.75 4.39 3.47 1pc3A1 THR 173 HB 0.24 0.25 0.09 -0.04 4.32 4.86 1pc3A1 THR 173 HG23 0.03 -0.01 -0.00 -0.04 1.22 1.20 1pc3A1 GLN 174 H -0.24 0.36 -0.49 -0.55 8.47 7.56 1pc3A1 GLN 174 HA -0.35 0.08 0.53 -0.75 4.36 3.86 1pc3A1 GLN 174 HB2 -0.33 0.12 0.15 -0.04 2.15 2.04 1pc3A1 GLN 174 HB3 -0.37 -0.03 -0.03 -0.04 2.02 1.55 1pc3A1 GLN 174 HG2 -1.61 -0.02 -0.03 -0.04 2.40 0.70 1pc3A1 GLN 174 HG3 -1.13 0.14 -0.02 -0.04 2.39 1.35 1pc3A1 GLN 174 HE21 -0.24 -0.03 -0.04 -0.04 6.97 6.62 1pc3A1 GLN 174 HE22 -1.91 0.02 -0.05 -0.04 7.69 5.70 1pc3A1 TYR 175 H -0.14 0.45 -0.09 -0.55 8.29 7.96 1pc3A1 TYR 175 HA -0.22 0.04 0.40 -0.75 4.56 4.03 1pc3A1 TYR 175 HB2 -0.21 0.01 0.12 -0.04 3.06 2.94 1pc3A1 TYR 175 HB3 -0.42 0.22 0.22 -0.04 2.98 2.96 1pc3A1 TYR 175 HD2 -0.28 0.03 -0.03 -0.04 7.15 6.84 1pc3A1 TYR 175 HE2 -0.13 0.06 -0.10 -0.04 6.85 6.63 1pc3A1 LEU 176 H -0.53 0.52 -0.11 -0.55 8.37 7.70 1pc3A1 LEU 176 HA -0.61 -0.03 0.35 -0.75 4.35 3.30 1pc3A1 LEU 176 HB2 -1.09 0.06 0.05 -0.04 1.64 0.62 1pc3A1 LEU 176 HB3 -1.42 0.06 -0.14 -0.04 1.64 0.10 1pc3A1 LEU 176 HG -0.81 -0.02 -0.02 -0.04 1.64 0.75 1pc3A1 LEU 176 HD13 -0.88 -0.03 -0.09 -0.04 0.93 -0.10 1pc3A1 LEU 176 HD23 -1.95 0.02 -0.14 -0.04 0.89 -1.22 1pc3A1 SER 177 H -0.20 0.39 -0.52 -0.55 8.46 7.58 1pc3A1 SER 177 HA 0.14 -0.02 0.18 -0.75 4.49 4.03 1pc3A1 SER 177 HB2 0.02 0.02 0.10 -0.04 3.95 4.05 1pc3A1 SER 177 HB3 0.15 -0.02 -0.06 -0.04 3.93 3.96 1pc3A1 LYS 178 H -0.16 0.60 -0.21 -0.55 8.42 8.09 1pc3A1 LYS 178 HA -0.06 0.05 0.44 -0.75 4.32 3.99 1pc3A1 LYS 178 HB2 -0.13 0.01 0.10 -0.04 1.87 1.81 1pc3A1 LYS 178 HB3 -0.07 -0.00 0.00 -0.04 1.79 1.68 1pc3A1 LYS 178 HG2 -0.09 -0.06 -0.01 -0.04 1.46 1.26 1pc3A1 LYS 178 HG3 -0.15 0.28 0.03 -0.04 1.46 1.59 1pc3A1 LYS 178 HD2 -0.10 -0.15 -0.12 -0.04 1.69 1.27 1pc3A1 LYS 178 HD3 -0.04 -0.03 -0.25 -0.04 1.68 1.31 1pc3A1 LYS 178 HE2 -0.03 -0.10 -0.03 -0.04 2.99 2.79 1pc3A1 LYS 178 HE3 0.00 0.19 -0.05 -0.04 2.99 3.09 1pc3A1 GLN 179 H -0.29 0.48 -0.17 -0.55 8.47 7.95 1pc3A1 GLN 179 HA -0.15 0.16 0.64 -0.75 4.36 4.26 1pc3A1 GLN 179 HB2 -0.47 -0.01 0.03 -0.04 2.15 1.66 1pc3A1 GLN 179 HB3 -0.26 -0.14 0.08 -0.04 2.02 1.65 1pc3A1 GLN 179 HG2 -0.25 0.07 -0.06 -0.04 2.40 2.12 1pc3A1 GLN 179 HG3 -0.80 0.15 0.07 -0.04 2.39 1.77 1pc3A1 GLN 179 HE21 -0.07 0.18 -0.13 -0.04 6.97 6.92 1pc3A1 GLN 179 HE22 -0.07 0.02 -0.04 -0.04 7.69 7.56 1pc3A1 ASP 180 H -0.12 0.42 -0.42 -0.55 8.40 7.73 1pc3A1 ASP 180 HA -0.04 0.16 0.83 -0.75 4.63 4.83 1pc3A1 ASP 180 HB2 -0.06 -0.01 -0.09 -0.04 2.71 2.51 1pc3A1 ASP 180 HB3 0.03 0.14 0.20 -0.04 2.70 3.03 1pc3A1 PRO 181 HA 0.02 0.17 0.41 -0.51 4.44 4.52 1pc3A1 PRO 181 HB2 -0.01 -0.04 0.00 -0.04 2.28 2.19 1pc3A1 PRO 181 HB3 -0.00 0.04 0.07 -0.04 2.02 2.08 1pc3A1 PRO 181 HG2 -0.02 0.00 0.02 -0.04 2.03 1.99 1pc3A1 PRO 181 HG3 -0.03 0.27 0.02 -0.04 2.03 2.26 1pc3A1 PRO 181 HD2 -0.02 -0.00 -0.01 -0.04 3.68 3.61 1pc3A1 PRO 181 HD3 -0.05 0.20 -0.95 -0.04 3.65 2.80 1pc3A1 GLU 182 H -0.00 0.11 -0.21 -0.55 8.60 7.95 1pc3A1 GLU 182 HA -0.00 0.18 0.56 -0.75 4.29 4.27 1pc3A1 GLU 182 HB2 -0.00 -0.03 -0.02 -0.04 2.09 2.01 1pc3A1 GLU 182 HB3 -0.00 0.02 0.08 -0.04 1.99 2.04 1pc3A1 GLU 182 HG2 -0.01 -0.04 -0.03 -0.04 2.34 2.23 1pc3A1 GLU 182 HG3 -0.01 0.00 0.00 -0.04 2.34 2.30 1pc3A1 GLY 183 H 0.03 0.22 -0.43 -0.55 8.43 7.70 1pc3A1 GLY 183 HA2 0.00 0.24 0.91 -0.51 4.01 4.66 1pc3A1 GLY 183 HA3 0.05 -0.06 0.35 -0.51 4.01 3.84 1pc3A1 TRP 184 H 0.23 0.07 0.14 -0.55 7.97 7.86 1pc3A1 TRP 184 HA -0.06 0.32 0.27 -0.75 4.62 4.39 1pc3A1 TRP 184 HB2 -0.07 -0.05 0.09 -0.04 3.23 3.15 1pc3A1 TRP 184 HB3 -0.10 0.09 -0.16 -0.04 3.23 3.02 1pc3A1 TRP 184 HD1 -0.10 -0.02 -0.45 -0.04 7.22 6.61 1pc3A1 TRP 184 HE1 -0.17 0.31 -0.04 -0.04 10.20 10.26 1pc3A1 TRP 184 HE3 0.01 -0.02 0.02 -0.04 7.59 7.55 1pc3A1 TRP 184 HZ2 -0.43 -0.05 -0.09 -0.04 7.44 6.83 1pc3A1 TRP 184 HZ3 0.20 0.07 -0.17 -0.04 7.13 7.19 1pc3A1 TRP 184 HH2 0.20 0.03 -0.02 -0.04 7.19 7.36 1pc3A1 GLY 185 H 0.14 0.56 -0.25 -0.55 8.43 8.33 1pc3A1 GLY 185 HA2 0.15 -0.11 0.30 -0.51 4.01 3.83 1pc3A1 GLY 185 HA3 0.06 0.13 0.29 -0.51 4.01 3.98 1pc3A1 LYS 186 H -0.02 0.33 -0.43 -0.55 8.42 7.75 1pc3A1 LYS 186 HA -0.05 0.02 0.56 -0.75 4.32 4.10 1pc3A1 LYS 186 HB2 -0.06 0.16 0.02 -0.04 1.87 1.96 1pc3A1 LYS 186 HB3 -0.06 -0.10 -0.00 -0.04 1.79 1.59 1pc3A1 LYS 186 HG2 -0.03 -0.07 0.01 -0.04 1.46 1.33 1pc3A1 LYS 186 HG3 -0.02 0.16 0.04 -0.04 1.46 1.60 1pc3A1 LYS 186 HD2 -0.02 0.18 0.07 -0.04 1.69 1.87 1pc3A1 LYS 186 HD3 -0.03 -0.07 0.02 -0.04 1.68 1.56 1pc3A1 LYS 186 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 1pc3A1 LYS 186 HE3 -0.01 -0.02 0.03 -0.04 2.99 2.95 1pc3A1 SER 187 H -0.19 0.47 -0.09 -0.55 8.46 8.11 1pc3A1 SER 187 HA -0.27 -0.00 0.44 -0.75 4.49 3.90 1pc3A1 SER 187 HB2 -0.16 0.09 -0.10 -0.04 3.95 3.75 1pc3A1 SER 187 HB3 -0.18 -0.03 -0.06 -0.04 3.93 3.62 1pc3A1 PRO 188 HA -0.34 0.04 0.30 -0.51 4.44 3.93 1pc3A1 PRO 188 HB2 -0.35 -0.16 0.06 -0.04 2.28 1.78 1pc3A1 PRO 188 HB3 -0.40 0.08 0.08 -0.04 2.02 1.74 1pc3A1 PRO 188 HG2 -0.82 0.09 -0.14 -0.04 2.03 1.12 1pc3A1 PRO 188 HG3 -0.81 0.08 -0.06 -0.04 2.03 1.20 1pc3A1 PRO 188 HD2 -2.83 0.04 0.32 -0.04 3.68 1.17 1pc3A1 PRO 188 HD3 -1.05 0.09 0.15 -0.04 3.65 2.80 1pc3A1 GLY 189 H -0.44 0.49 -0.14 -0.55 8.43 7.79 1pc3A1 GLY 189 HA2 0.04 0.11 0.24 -0.51 4.01 3.89 1pc3A1 GLY 189 HA3 -0.17 0.02 0.35 -0.51 4.01 3.70 1pc3A1 PHE 190 H -0.53 0.13 0.16 -0.55 8.34 7.55 1pc3A1 PHE 190 HA -0.01 0.22 0.84 -0.75 4.62 4.91 1pc3A1 PHE 190 HB2 -0.35 -0.06 -0.06 -0.04 3.15 2.64 1pc3A1 PHE 190 HB3 -0.13 0.17 -0.51 -0.04 3.06 2.55 1pc3A1 PHE 190 HD2 -0.37 -0.01 -0.19 -0.04 7.28 6.67 1pc3A1 PHE 190 HE2 -0.00 -0.01 -0.05 -0.04 7.38 7.28 1pc3A1 PHE 190 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 1pc3A1 GLY 191 H 0.15 0.28 0.10 -0.55 8.43 8.41 1pc3A1 GLY 191 HA2 0.48 -0.01 0.28 -0.51 4.01 4.25 1pc3A1 GLY 191 HA3 0.10 0.25 0.52 -0.51 4.01 4.36 1pc3A1 THR 192 H 0.19 0.19 0.12 -0.55 8.28 8.23 1pc3A1 THR 192 HA 0.21 0.17 0.64 -0.75 4.39 4.66 1pc3A1 THR 192 HB 0.06 -0.24 -0.06 -0.04 4.32 4.05 1pc3A1 THR 192 HG23 -0.05 0.01 -0.12 -0.04 1.22 1.00 1pc3A1 THR 193 H 0.09 0.20 -0.10 -0.55 8.28 7.92 1pc3A1 THR 193 HA 0.12 0.18 0.70 -0.75 4.39 4.64 1pc3A1 THR 193 HB 0.04 -0.02 0.04 -0.04 4.32 4.34 1pc3A1 THR 193 HG23 0.05 0.04 -0.19 -0.04 1.22 1.08 1pc3A1 VAL 194 H 0.10 0.29 0.03 -0.55 8.24 8.10 1pc3A1 VAL 194 HA -0.09 0.20 0.68 -0.75 4.13 4.17 1pc3A1 VAL 194 HB -0.28 -0.07 -0.15 -0.04 2.12 1.57 1pc3A1 VAL 194 HG13 -0.36 0.05 -0.38 -0.04 0.97 0.24 1pc3A1 VAL 194 HG23 -0.01 0.01 -0.53 -0.04 0.95 0.38 1pc3A1 ASP 195 H -0.16 0.22 -0.00 -0.55 8.40 7.91 1pc3A1 ASP 195 HA -0.03 0.07 0.58 -0.75 4.63 4.51 1pc3A1 ASP 195 HB2 -0.14 0.01 0.17 -0.04 2.71 2.71 1pc3A1 ASP 195 HB3 -0.07 0.07 0.02 -0.04 2.70 2.68 1pc3A1 PHE 196 H 0.12 0.20 0.04 -0.55 8.34 8.15 1pc3A1 PHE 196 HA 0.07 0.07 0.35 -0.75 4.62 4.36 1pc3A1 PHE 196 HB2 -0.29 -0.06 0.04 -0.04 3.15 2.80 1pc3A1 PHE 196 HB3 0.16 0.19 -0.04 -0.04 3.06 3.33 1pc3A1 PHE 196 HD2 0.14 0.12 0.01 -0.04 7.28 7.51 1pc3A1 PHE 196 HE2 0.12 -0.06 -0.03 -0.04 7.38 7.37 1pc3A1 PHE 196 HZ 0.18 -0.13 -0.00 -0.04 7.32 7.33 1pc3A1 PRO 197 HA 0.02 -0.04 0.43 -0.51 4.44 4.34 1pc3A1 PRO 197 HB2 0.19 0.19 0.16 -0.04 2.28 2.77 1pc3A1 PRO 197 HB3 0.05 -0.01 0.08 -0.04 2.02 2.10 1pc3A1 PRO 197 HG2 0.08 0.03 0.05 -0.04 2.03 2.15 1pc3A1 PRO 197 HG3 -0.20 0.01 0.08 -0.04 2.03 1.88 1pc3A1 PRO 197 HD2 0.56 0.17 0.22 -0.04 3.68 4.59 1pc3A1 PRO 197 HD3 -0.12 0.07 0.21 -0.04 3.65 3.77 1pc3A1 ALA 198 H 0.05 0.07 0.12 -0.55 8.40 8.10 1pc3A1 ALA 198 HA 0.11 0.14 0.55 -0.75 4.34 4.39 1pc3A1 ALA 198 HB3 0.05 -0.02 0.15 -0.04 1.41 1.55 1pc3A1 VAL 199 H 0.12 0.46 0.09 -0.55 8.24 8.36 1pc3A1 VAL 199 HA 0.05 0.16 0.83 -0.75 4.13 4.42 1pc3A1 VAL 199 HB 0.04 0.03 0.01 -0.04 2.12 2.17 1pc3A1 VAL 199 HG13 0.08 -0.03 -0.52 -0.04 0.97 0.46 1pc3A1 VAL 199 HG23 0.09 0.05 -0.22 -0.04 0.95 0.84 1pc3A1 PRO 200 HA 0.02 -0.06 0.47 -0.51 4.44 4.37 1pc3A1 PRO 200 HB2 0.01 0.09 0.14 -0.04 2.28 2.48 1pc3A1 PRO 200 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 1pc3A1 PRO 200 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 1pc3A1 PRO 200 HG3 0.02 0.00 0.09 -0.04 2.03 2.09 1pc3A1 PRO 200 HD2 0.02 0.15 0.20 -0.04 3.68 4.01 1pc3A1 PRO 200 HD3 0.02 0.12 0.21 -0.04 3.65 3.97 1pc3A1 GLY 201 H 0.02 0.06 0.17 -0.55 8.43 8.13 1pc3A1 GLY 201 HA2 -0.00 -0.07 0.30 -0.51 4.01 3.73 1pc3A1 GLY 201 HA3 -0.01 0.23 0.69 -0.51 4.01 4.41 1pc3A1 ALA 202 H 0.05 0.47 -0.12 -0.55 8.40 8.25 1pc3A1 ALA 202 HA 0.09 0.39 0.60 -0.75 4.34 4.66 1pc3A1 ALA 202 HB3 0.21 -0.04 0.17 -0.04 1.41 1.72 1pc3A1 LEU 203 H -0.13 0.56 0.08 -0.55 8.37 8.34 1pc3A1 LEU 203 HA -0.10 0.09 0.76 -0.75 4.35 4.35 1pc3A1 LEU 203 HB2 -0.12 0.03 -0.02 -0.04 1.64 1.49 1pc3A1 LEU 203 HB3 -0.10 -0.03 -0.03 -0.04 1.64 1.45 1pc3A1 LEU 203 HG -0.04 -0.06 -0.48 -0.04 1.64 1.02 1pc3A1 LEU 203 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 1pc3A1 LEU 203 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 1pc3A1 GLY 204 H -0.13 0.12 0.15 -0.55 8.43 8.02 1pc3A1 GLY 204 HA2 -0.50 0.45 0.84 -0.51 4.01 4.29 1pc3A1 GLY 204 HA3 -0.06 -0.05 0.25 -0.51 4.01 3.64 1pc3A1 GLU 205 H -0.14 0.58 0.43 -0.55 8.60 8.93 1pc3A1 GLU 205 HA -0.07 0.21 0.90 -0.75 4.29 4.57 1pc3A1 GLU 205 HB2 -0.14 -0.09 -0.21 -0.04 2.09 1.61 1pc3A1 GLU 205 HB3 -0.09 -0.03 -0.28 -0.04 1.99 1.55 1pc3A1 GLU 205 HG2 -0.17 0.05 -0.34 -0.04 2.34 1.84 1pc3A1 GLU 205 HG3 -0.13 0.02 -0.14 -0.04 2.34 2.05 1pc3A1 ASN 206 H -0.04 0.26 0.16 -0.55 8.53 8.36 1pc3A1 ASN 206 HA -0.02 -0.08 0.83 -0.75 4.76 4.73 1pc3A1 ASN 206 HB2 -0.01 0.08 0.07 -0.04 2.88 2.98 1pc3A1 ASN 206 HB3 -0.03 0.06 0.18 -0.04 2.79 2.96 1pc3A1 ASN 206 HD21 -0.03 0.03 -0.07 -0.04 7.03 6.93 1pc3A1 ASN 206 HD22 -0.03 -0.01 -0.12 -0.04 7.74 7.54 1pc3A1 GLY 207 H -0.03 0.06 0.19 -0.55 8.43 8.10 1pc3A1 GLY 207 HA2 -0.07 -0.08 0.39 -0.51 4.01 3.74 1pc3A1 GLY 207 HA3 -0.08 0.12 0.37 -0.51 4.01 3.91 1pc3A1 ASN 208 H -0.26 0.05 0.18 -0.55 8.53 7.95 1pc3A1 ASN 208 HA -0.32 0.15 0.46 -0.75 4.76 4.29 1pc3A1 ASN 208 HB2 -1.24 -0.02 0.12 -0.04 2.88 1.70 1pc3A1 ASN 208 HB3 -1.68 0.17 -0.02 -0.04 2.79 1.22 1pc3A1 ASN 208 HD21 -0.05 -0.08 0.07 -0.04 7.03 6.94 1pc3A1 ASN 208 HD22 -0.20 -0.04 -0.08 -0.04 7.74 7.38 1pc3A1 GLY 209 H -0.20 0.03 -0.10 -0.55 8.43 7.61 1pc3A1 GLY 209 HA2 0.09 0.11 0.39 -0.51 4.01 4.08 1pc3A1 GLY 209 HA3 0.06 0.10 0.30 -0.51 4.01 3.96 1pc3A1 GLY 210 H -0.07 0.20 -0.17 -0.55 8.43 7.85 1pc3A1 GLY 210 HA2 -0.04 0.04 0.36 -0.51 4.01 3.86 1pc3A1 GLY 210 HA3 -0.06 0.15 0.29 -0.51 4.01 3.88 1pc3A1 MET 211 H -0.14 0.26 -0.46 -0.55 8.47 7.58 1pc3A1 MET 211 HA -0.14 0.08 0.36 -0.75 4.52 4.06 1pc3A1 MET 211 HB2 -0.20 0.03 0.09 -0.04 2.15 2.04 1pc3A1 MET 211 HB3 -0.21 0.03 -0.13 -0.04 2.03 1.68 1pc3A1 MET 211 HG2 -0.20 0.07 -0.16 -0.04 2.63 2.30 1pc3A1 MET 211 HG3 -0.32 -0.05 -0.05 -0.04 2.56 2.10 1pc3A1 MET 211 HE3 -0.78 0.07 -0.09 -0.04 2.10 1.26 1pc3A1 VAL 212 H -0.08 0.46 -0.10 -0.55 8.24 7.97 1pc3A1 VAL 212 HA -0.03 0.04 0.31 -0.75 4.13 3.70 1pc3A1 VAL 212 HB 0.04 0.07 0.16 -0.04 2.12 2.35 1pc3A1 VAL 212 HG13 0.03 0.01 -0.26 -0.04 0.97 0.71 1pc3A1 VAL 212 HG23 0.08 0.01 -0.01 -0.04 0.95 0.99 1pc3A1 THR 213 H -0.01 0.56 -0.04 -0.55 8.28 8.23 1pc3A1 THR 213 HA -0.01 0.05 0.33 -0.75 4.39 4.01 1pc3A1 THR 213 HB -0.02 -0.00 0.09 -0.04 4.32 4.35 1pc3A1 THR 213 HG23 -0.01 0.00 -0.15 -0.04 1.22 1.02 1pc3A1 GLY 214 H -0.05 0.60 -0.23 -0.55 8.43 8.20 1pc3A1 GLY 214 HA2 -0.04 -0.00 0.39 -0.51 4.01 3.85 1pc3A1 GLY 214 HA3 -0.06 0.03 0.29 -0.51 4.01 3.76 1pc3A1 CYS 215 H -0.05 0.56 -0.22 -0.55 8.50 8.25 1pc3A1 CYS 215 HA -0.01 0.02 0.33 -0.75 4.58 4.17 1pc3A1 CYS 215 HB2 -0.04 0.06 -0.01 -0.04 2.97 2.93 1pc3A1 CYS 215 HB3 -0.03 0.06 -0.03 -0.04 2.97 2.93 1pc3A1 ALA 216 H -0.02 0.47 -0.22 -0.55 8.40 8.08 1pc3A1 ALA 216 HA -0.03 0.04 0.33 -0.75 4.34 3.94 1pc3A1 ALA 216 HB3 -0.02 -0.01 0.02 -0.04 1.41 1.37 1pc3A1 GLU 217 H -0.02 0.28 -0.50 -0.55 8.60 7.82 1pc3A1 GLU 217 HA -0.01 -0.04 0.38 -0.75 4.29 3.87 1pc3A1 GLU 217 HB2 -0.02 0.14 0.19 -0.04 2.09 2.36 1pc3A1 GLU 217 HB3 -0.01 0.06 0.10 -0.04 1.99 2.10 1pc3A1 GLU 217 HG2 -0.01 -0.03 -0.05 -0.04 2.34 2.20 1pc3A1 GLU 217 HG3 -0.01 -0.05 0.05 -0.04 2.34 2.29 1pc3A1 THR 218 H -0.01 0.32 -0.15 -0.55 8.28 7.90 1pc3A1 THR 218 HA -0.00 0.21 0.99 -0.75 4.39 4.83 1pc3A1 THR 218 HB 0.00 -0.03 -0.11 -0.04 4.32 4.15 1pc3A1 THR 218 HG23 0.00 -0.03 0.01 -0.04 1.22 1.16 1pc3A1 PRO 219 HA -0.03 0.11 0.56 -0.51 4.44 4.57 1pc3A1 PRO 219 HB2 -0.01 -0.06 0.12 -0.04 2.28 2.30 1pc3A1 PRO 219 HB3 -0.04 0.02 0.15 -0.04 2.02 2.11 1pc3A1 PRO 219 HG2 -0.01 -0.03 0.11 -0.04 2.03 2.06 1pc3A1 PRO 219 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 1pc3A1 PRO 219 HD2 0.00 0.04 0.24 -0.04 3.68 3.92 1pc3A1 PRO 219 HD3 -0.01 0.26 0.20 -0.04 3.65 4.07 1pc3A1 GLY 220 H -0.06 0.82 0.48 -0.55 8.43 9.13 1pc3A1 GLY 220 HA2 0.11 -0.10 0.33 -0.51 4.01 3.84 1pc3A1 GLY 220 HA3 0.18 0.28 0.83 -0.51 4.01 4.78 1pc3A1 CYS 221 H 0.07 0.35 0.12 -0.55 8.50 8.49 1pc3A1 CYS 221 HA 0.13 0.17 0.68 -0.75 4.58 4.80 1pc3A1 CYS 221 HB2 0.04 0.14 0.25 -0.04 2.97 3.36 1pc3A1 CYS 221 HB3 0.04 -0.09 0.04 -0.04 2.97 2.91 1pc3A1 VAL 222 H 0.11 0.60 0.43 -0.55 8.24 8.83 1pc3A1 VAL 222 HA 0.32 0.23 0.97 -0.75 4.13 4.89 1pc3A1 VAL 222 HB 0.13 -0.06 0.02 -0.04 2.12 2.17 1pc3A1 VAL 222 HG13 0.38 -0.03 -0.08 -0.04 0.97 1.20 1pc3A1 VAL 222 HG23 0.38 0.02 -0.21 -0.04 0.95 1.10 1pc3A1 ALA 223 H 0.14 0.64 0.28 -0.55 8.40 8.90 1pc3A1 ALA 223 HA -0.08 0.18 0.70 -0.75 4.34 4.39 1pc3A1 ALA 223 HB3 -0.12 0.01 -0.16 -0.04 1.41 1.09 1pc3A1 TYR 224 H -0.63 0.21 0.13 -0.55 8.29 7.45 1pc3A1 TYR 224 HA -0.12 0.26 0.85 -0.75 4.56 4.79 1pc3A1 TYR 224 HB2 -0.21 -0.04 0.00 -0.04 3.06 2.77 1pc3A1 TYR 224 HB3 -1.13 0.07 0.04 -0.04 2.98 1.91 1pc3A1 TYR 224 HD2 -0.70 -0.01 -0.08 -0.04 7.15 6.32 1pc3A1 TYR 224 HE2 -0.11 -0.02 -0.03 -0.04 6.85 6.65 1pc3A1 ILE 225 H 0.06 0.74 0.30 -0.55 8.25 8.81 1pc3A1 ILE 225 HA -0.06 -0.00 0.87 -0.75 4.18 4.23 1pc3A1 ILE 225 HB 0.02 0.06 -0.07 -0.04 1.89 1.86 1pc3A1 ILE 225 HG12 -0.15 -0.00 -0.35 -0.04 1.49 0.95 1pc3A1 ILE 225 HG13 -0.08 0.02 -0.79 -0.04 1.21 0.32 1pc3A1 ILE 225 HG23 -0.02 0.02 -0.12 -0.04 0.93 0.78 1pc3A1 ILE 225 HD13 -0.04 0.03 -0.25 -0.04 0.88 0.58 1pc3A1 GLY 226 H -0.01 -0.00 0.15 -0.55 8.43 8.02 1pc3A1 GLY 226 HA2 0.11 0.16 0.56 -0.51 4.01 4.32 1pc3A1 GLY 226 HA3 0.15 -0.10 0.39 -0.51 4.01 3.94 1pc3A1 ILE 227 H 0.13 0.57 0.37 -0.55 8.25 8.77 1pc3A1 ILE 227 HA 0.11 0.09 0.36 -0.75 4.18 3.98 1pc3A1 ILE 227 HB 0.04 -0.01 -0.01 -0.04 1.89 1.87 1pc3A1 ILE 227 HG12 0.12 0.18 0.02 -0.04 1.49 1.77 1pc3A1 ILE 227 HG13 0.15 -0.04 0.06 -0.04 1.21 1.35 1pc3A1 ILE 227 HG23 0.25 0.07 0.06 -0.04 0.93 1.27 1pc3A1 ILE 227 HD13 -0.13 -0.00 0.01 -0.04 0.88 0.72 1pc3A1 SER 228 H 0.36 -0.01 -0.20 -0.55 8.46 8.06 1pc3A1 SER 228 HA 0.13 0.27 0.58 -0.75 4.49 4.71 1pc3A1 SER 228 HB2 -0.08 -0.01 0.20 -0.04 3.95 4.03 1pc3A1 SER 228 HB3 0.19 0.08 0.17 -0.04 3.93 4.33 1pc3A1 PHE 229 H 0.36 0.45 -0.50 -0.55 8.34 8.10 1pc3A1 PHE 229 HA 0.05 0.19 0.85 -0.75 4.62 4.95 1pc3A1 PHE 229 HB2 0.05 0.14 -0.01 -0.04 3.15 3.29 1pc3A1 PHE 229 HB3 0.03 -0.01 0.07 -0.04 3.06 3.11 1pc3A1 PHE 229 HD2 0.06 -0.01 -0.16 -0.04 7.28 7.13 1pc3A1 PHE 229 HE2 0.08 0.11 -0.06 -0.04 7.38 7.46 1pc3A1 PHE 229 HZ 0.10 -0.01 0.02 -0.04 7.32 7.38 1pc3A1 LEU 230 H 0.17 0.50 -0.22 -0.55 8.37 8.28 1pc3A1 LEU 230 HA 0.06 0.05 0.34 -0.75 4.35 4.04 1pc3A1 LEU 230 HB2 0.01 -0.01 0.18 -0.04 1.64 1.77 1pc3A1 LEU 230 HB3 0.01 0.07 0.16 -0.04 1.64 1.84 1pc3A1 LEU 230 HG -0.08 -0.01 -0.21 -0.04 1.64 1.29 1pc3A1 LEU 230 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.84 1pc3A1 LEU 230 HD23 -0.33 0.01 0.02 -0.04 0.89 0.54 1pc3A1 ASP 231 H 0.11 0.19 -0.17 -0.55 8.40 7.98 1pc3A1 ASP 231 HA 0.03 0.09 0.33 -0.75 4.63 4.33 1pc3A1 ASP 231 HB2 0.01 -0.02 0.03 -0.04 2.71 2.69 1pc3A1 ASP 231 HB3 0.02 0.04 -0.01 -0.04 2.70 2.71 1pc3A1 GLN 232 H 0.02 0.07 -0.34 -0.55 8.47 7.68 1pc3A1 GLN 232 HA 0.01 0.06 0.37 -0.75 4.36 4.05 1pc3A1 GLN 232 HB2 0.10 0.04 0.10 -0.04 2.15 2.35 1pc3A1 GLN 232 HB3 0.08 0.01 -0.07 -0.04 2.02 2.00 1pc3A1 GLN 232 HG2 0.03 -0.01 0.01 -0.04 2.40 2.39 1pc3A1 GLN 232 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 1pc3A1 GLN 232 HE21 -0.53 0.02 0.04 -0.04 6.97 6.46 1pc3A1 GLN 232 HE22 -0.07 -0.03 0.01 -0.04 7.69 7.56 1pc3A1 ALA 233 H 0.07 0.54 -0.15 -0.55 8.40 8.31 1pc3A1 ALA 233 HA 0.02 0.00 0.31 -0.75 4.34 3.92 1pc3A1 ALA 233 HB3 0.02 0.02 0.03 -0.04 1.41 1.43 1pc3A1 SER 234 H 0.00 0.52 -0.16 -0.55 8.46 8.28 1pc3A1 SER 234 HA -0.04 0.16 0.43 -0.75 4.49 4.29 1pc3A1 SER 234 HB2 -0.00 0.07 0.14 -0.04 3.95 4.12 1pc3A1 SER 234 HB3 -0.01 -0.03 0.00 -0.04 3.93 3.85 1pc3A1 GLN 235 H -0.00 0.54 -0.07 -0.55 8.47 8.39 1pc3A1 GLN 235 HA -0.01 0.00 0.40 -0.75 4.36 4.00 1pc3A1 GLN 235 HB2 0.00 0.10 0.15 -0.04 2.15 2.36 1pc3A1 GLN 235 HB3 -0.01 -0.06 0.04 -0.04 2.02 1.96 1pc3A1 GLN 235 HG2 -0.01 -0.04 0.05 -0.04 2.40 2.35 1pc3A1 GLN 235 HG3 -0.00 0.12 0.09 -0.04 2.39 2.56 1pc3A1 GLN 235 HE21 -0.01 -0.06 -0.11 -0.04 6.97 6.75 1pc3A1 GLN 235 HE22 -0.00 0.02 -0.19 -0.04 7.69 7.48 1pc3A1 ARG 236 H -0.01 0.35 -0.53 -0.55 8.46 7.72 1pc3A1 ARG 236 HA -0.01 0.05 0.59 -0.75 4.34 4.22 1pc3A1 ARG 236 HB2 -0.01 0.11 0.06 -0.04 1.90 2.02 1pc3A1 ARG 236 HB3 -0.02 -0.03 0.07 -0.04 1.80 1.79 1pc3A1 ARG 236 HG2 0.01 0.10 -0.07 -0.04 1.67 1.67 1pc3A1 ARG 236 HG3 0.00 -0.10 -0.11 -0.04 1.67 1.42 1pc3A1 ARG 236 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 1pc3A1 ARG 236 HD3 -0.00 0.07 -0.10 -0.04 3.22 3.14 1pc3A1 GLY 237 H -0.03 0.61 -0.41 -0.55 8.43 8.05 1pc3A1 GLY 237 HA2 -0.05 0.03 0.30 -0.51 4.01 3.78 1pc3A1 GLY 237 HA3 -0.04 0.01 0.49 -0.51 4.01 3.96 1pc3A1 LEU 238 H -0.06 0.37 -0.01 -0.55 8.37 8.12 1pc3A1 LEU 238 HA -0.14 0.11 0.62 -0.75 4.35 4.18 1pc3A1 LEU 238 HB2 -0.09 -0.09 -0.10 -0.04 1.64 1.32 1pc3A1 LEU 238 HB3 -0.14 -0.04 -0.02 -0.04 1.64 1.40 1pc3A1 LEU 238 HG -0.05 0.08 -0.11 -0.04 1.64 1.52 1pc3A1 LEU 238 HD13 -0.03 -0.05 -0.08 -0.04 0.93 0.73 1pc3A1 LEU 238 HD23 -0.05 -0.00 -0.34 -0.04 0.89 0.45 1pc3A1 GLY 239 H -0.48 0.56 0.37 -0.55 8.43 8.34 1pc3A1 GLY 239 HA2 -0.30 0.14 0.59 -0.51 4.01 3.93 1pc3A1 GLY 239 HA3 -0.95 0.04 0.36 -0.51 4.01 2.95 1pc3A1 GLU 240 H -0.05 0.26 0.17 -0.55 8.60 8.43 1pc3A1 GLU 240 HA -0.05 0.19 0.96 -0.75 4.29 4.64 1pc3A1 GLU 240 HB2 0.01 0.03 -0.11 -0.04 2.09 1.98 1pc3A1 GLU 240 HB3 0.19 -0.02 0.12 -0.04 1.99 2.24 1pc3A1 GLU 240 HG2 0.05 0.17 -0.08 -0.04 2.34 2.43 1pc3A1 GLU 240 HG3 0.02 -0.08 0.00 -0.04 2.34 2.24 1pc3A1 ALA 241 H 0.23 0.53 0.25 -0.55 8.40 8.87 1pc3A1 ALA 241 HA 0.38 0.18 0.54 -0.75 4.34 4.67 1pc3A1 ALA 241 HB3 0.36 -0.02 -0.03 -0.04 1.41 1.67 1pc3A1 GLN 242 H 0.23 0.74 0.20 -0.55 8.47 9.09 1pc3A1 GLN 242 HA 0.16 0.13 0.46 -0.75 4.36 4.35 1pc3A1 GLN 242 HB2 0.18 0.05 0.04 -0.04 2.15 2.38 1pc3A1 GLN 242 HB3 0.26 -0.08 -0.25 -0.04 2.02 1.91 1pc3A1 GLN 242 HG2 0.06 -0.10 -0.19 -0.04 2.40 2.13 1pc3A1 GLN 242 HG3 0.12 0.05 -0.11 -0.04 2.39 2.41 1pc3A1 GLN 242 HE21 0.09 -0.03 0.00 -0.04 6.97 6.99 1pc3A1 GLN 242 HE22 0.11 0.02 -0.10 -0.04 7.69 7.68 1pc3A1 LEU 243 H 0.18 0.55 0.28 -0.55 8.37 8.83 1pc3A1 LEU 243 HA 0.21 0.35 1.06 -0.75 4.35 5.21 1pc3A1 LEU 243 HB2 -0.25 -0.02 0.14 -0.04 1.64 1.48 1pc3A1 LEU 243 HB3 -0.14 0.01 0.00 -0.04 1.64 1.47 1pc3A1 LEU 243 HG 0.14 0.05 -0.15 -0.04 1.64 1.64 1pc3A1 LEU 243 HD13 -0.26 -0.03 -0.07 -0.04 0.93 0.53 1pc3A1 LEU 243 HD23 0.21 0.01 -0.22 -0.04 0.89 0.85 1pc3A1 GLY 244 H 0.03 0.41 0.47 -0.55 8.43 8.80 1pc3A1 GLY 244 HA2 -0.84 0.32 0.69 -0.51 4.01 3.66 1pc3A1 GLY 244 HA3 -0.81 -0.05 0.35 -0.51 4.01 2.99 1pc3A1 ASN 245 H -0.29 0.67 0.37 -0.55 8.53 8.73 1pc3A1 ASN 245 HA -0.07 0.12 0.84 -0.75 4.76 4.90 1pc3A1 ASN 245 HB2 -0.06 0.00 0.14 -0.04 2.88 2.92 1pc3A1 ASN 245 HB3 -0.11 0.11 0.07 -0.04 2.79 2.82 1pc3A1 ASN 245 HD21 -0.03 0.44 0.03 -0.04 7.03 7.43 1pc3A1 ASN 245 HD22 -0.03 0.32 -0.09 -0.04 7.74 7.90 1pc3A1 SER 246 H -0.05 0.31 0.12 -0.55 8.46 8.29 1pc3A1 SER 246 HA -0.07 0.09 0.46 -0.75 4.49 4.21 1pc3A1 SER 246 HB2 -0.04 -0.01 0.10 -0.04 3.95 3.96 1pc3A1 SER 246 HB3 -0.04 0.03 0.10 -0.04 3.93 3.98 1pc3A1 SER 247 H -0.06 0.09 -0.33 -0.55 8.46 7.62 1pc3A1 SER 247 HA -0.03 0.18 0.66 -0.75 4.49 4.54 1pc3A1 SER 247 HB2 -0.03 0.06 0.07 -0.04 3.95 4.01 1pc3A1 SER 247 HB3 -0.02 -0.02 0.18 -0.04 3.93 4.03 1pc3A1 GLY 248 H -0.10 0.37 -0.44 -0.55 8.43 7.71 1pc3A1 GLY 248 HA2 -0.09 0.02 0.27 -0.51 4.01 3.70 1pc3A1 GLY 248 HA3 -0.01 0.11 0.51 -0.51 4.01 4.10 1pc3A1 ASN 249 H -0.10 -0.02 -0.30 -0.55 8.53 7.57 1pc3A1 ASN 249 HA 0.07 0.15 0.69 -0.75 4.76 4.92 1pc3A1 ASN 249 HB2 -0.04 0.05 0.07 -0.04 2.88 2.92 1pc3A1 ASN 249 HB3 0.01 -0.01 -0.12 -0.04 2.79 2.63 1pc3A1 ASN 249 HD21 0.03 -0.08 -0.08 -0.04 7.03 6.85 1pc3A1 ASN 249 HD22 0.03 -0.02 -0.05 -0.04 7.74 7.66 1pc3A1 PHE 250 H 0.25 0.22 0.13 -0.55 8.34 8.38 1pc3A1 PHE 250 HA 0.04 0.26 0.63 -0.75 4.62 4.79 1pc3A1 PHE 250 HB2 0.04 -0.01 0.10 -0.04 3.15 3.24 1pc3A1 PHE 250 HB3 0.06 -0.00 -0.19 -0.04 3.06 2.89 1pc3A1 PHE 250 HD2 0.05 0.05 -0.13 -0.04 7.28 7.21 1pc3A1 PHE 250 HE2 0.04 -0.01 -0.17 -0.04 7.38 7.20 1pc3A1 PHE 250 HZ 0.03 -0.04 -0.10 -0.04 7.32 7.17 1pc3A1 LEU 251 H 0.08 0.61 0.20 -0.55 8.37 8.71 1pc3A1 LEU 251 HA 0.11 0.19 1.02 -0.75 4.35 4.92 1pc3A1 LEU 251 HB2 0.17 -0.01 -0.08 -0.04 1.64 1.68 1pc3A1 LEU 251 HB3 0.15 0.02 0.02 -0.04 1.64 1.79 1pc3A1 LEU 251 HG 0.07 0.07 -0.35 -0.04 1.64 1.39 1pc3A1 LEU 251 HD13 0.06 0.04 -0.19 -0.04 0.93 0.80 1pc3A1 LEU 251 HD23 0.00 0.01 -0.43 -0.04 0.89 0.43 1pc3A1 LEU 252 H 0.05 0.11 0.19 -0.55 8.37 8.18 1pc3A1 LEU 252 HA 0.04 0.27 0.71 -0.75 4.35 4.62 1pc3A1 LEU 252 HB2 -0.07 -0.07 0.11 -0.04 1.64 1.57 1pc3A1 LEU 252 HB3 -0.12 -0.01 -0.16 -0.04 1.64 1.31 1pc3A1 LEU 252 HG -0.27 0.02 -0.02 -0.04 1.64 1.32 1pc3A1 LEU 252 HD13 -0.21 0.04 -0.14 -0.04 0.93 0.58 1pc3A1 LEU 252 HD23 -0.41 -0.01 -0.02 -0.04 0.89 0.42 1pc3A1 PRO 253 HA -0.66 0.06 0.74 -0.51 4.44 4.07 1pc3A1 PRO 253 HB2 -0.49 -0.00 0.00 -0.04 2.28 1.75 1pc3A1 PRO 253 HB3 -1.70 0.06 0.04 -0.04 2.02 0.38 1pc3A1 PRO 253 HG2 -0.24 0.02 0.18 -0.04 2.03 1.95 1pc3A1 PRO 253 HG3 -0.24 -0.01 0.03 -0.04 2.03 1.77 1pc3A1 PRO 253 HD2 -0.12 0.14 0.23 -0.04 3.68 3.89 1pc3A1 PRO 253 HD3 -0.13 0.19 0.20 -0.04 3.65 3.86 1pc3A1 ASP 254 H -0.14 0.22 0.25 -0.55 8.40 8.18 1pc3A1 ASP 254 HA -0.10 0.25 0.59 -0.75 4.63 4.61 1pc3A1 ASP 254 HB2 -0.04 -0.07 0.15 -0.04 2.71 2.71 1pc3A1 ASP 254 HB3 -0.09 0.17 -0.12 -0.04 2.70 2.63 1pc3A1 ALA 255 H -0.01 0.24 0.12 -0.55 8.40 8.20 1pc3A1 ALA 255 HA 0.02 0.12 0.32 -0.75 4.34 4.04 1pc3A1 ALA 255 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 1pc3A1 GLN 256 H -0.00 0.11 -0.11 -0.55 8.47 7.92 1pc3A1 GLN 256 HA 0.01 0.09 0.39 -0.75 4.36 4.09 1pc3A1 GLN 256 HB2 0.00 -0.05 0.10 -0.04 2.15 2.17 1pc3A1 GLN 256 HB3 0.01 0.11 -0.05 -0.04 2.02 2.05 1pc3A1 GLN 256 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 1pc3A1 GLN 256 HG3 0.01 0.02 0.04 -0.04 2.39 2.41 1pc3A1 GLN 256 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1pc3A1 GLN 256 HE22 0.01 -0.02 0.00 -0.04 7.69 7.64 1pc3A1 SER 257 H 0.00 0.09 -0.09 -0.55 8.46 7.92 1pc3A1 SER 257 HA 0.04 0.31 0.56 -0.75 4.49 4.64 1pc3A1 SER 257 HB2 0.13 -0.06 0.10 -0.04 3.95 4.08 1pc3A1 SER 257 HB3 0.05 0.04 0.16 -0.04 3.93 4.14 1pc3A1 ILE 258 H 0.00 0.56 -0.13 -0.55 8.25 8.13 1pc3A1 ILE 258 HA 0.06 0.05 0.57 -0.75 4.18 4.11 1pc3A1 ILE 258 HB -0.03 -0.02 -0.01 -0.04 1.89 1.78 1pc3A1 ILE 258 HG12 0.01 0.01 -0.30 -0.04 1.49 1.16 1pc3A1 ILE 258 HG13 0.00 -0.04 -0.01 -0.04 1.21 1.12 1pc3A1 ILE 258 HG23 0.01 0.11 -0.03 -0.04 0.93 0.97 1pc3A1 ILE 258 HD13 -0.01 -0.00 -0.21 -0.04 0.88 0.61 1pc3A1 GLN 259 H 0.02 0.72 0.03 -0.55 8.47 8.70 1pc3A1 GLN 259 HA 0.03 0.04 0.46 -0.75 4.36 4.13 1pc3A1 GLN 259 HB2 0.02 0.09 0.16 -0.04 2.15 2.38 1pc3A1 GLN 259 HB3 0.02 -0.04 0.03 -0.04 2.02 1.99 1pc3A1 GLN 259 HG2 0.03 -0.01 0.04 -0.04 2.40 2.41 1pc3A1 GLN 259 HG3 0.02 0.04 0.09 -0.04 2.39 2.50 1pc3A1 GLN 259 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1pc3A1 GLN 259 HE22 0.03 0.02 0.00 -0.04 7.69 7.69 1pc3A1 ALA 260 H 0.03 0.42 -0.33 -0.55 8.40 7.97 1pc3A1 ALA 260 HA 0.02 0.04 0.43 -0.75 4.34 4.07 1pc3A1 ALA 260 HB3 0.02 0.02 -0.07 -0.04 1.41 1.34 1pc3A1 ALA 261 H 0.05 0.40 -0.14 -0.55 8.40 8.17 1pc3A1 ALA 261 HA 0.06 0.00 0.46 -0.75 4.34 4.10 1pc3A1 ALA 261 HB3 0.09 -0.01 0.12 -0.04 1.41 1.56 1pc3A1 ALA 262 H 0.06 0.55 -0.19 -0.55 8.40 8.26 1pc3A1 ALA 262 HA 0.14 0.04 0.40 -0.75 4.34 4.17 1pc3A1 ALA 262 HB3 0.04 0.03 0.06 -0.04 1.41 1.50 1pc3A1 ALA 263 H 0.04 0.38 -0.36 -0.55 8.40 7.91 1pc3A1 ALA 263 HA 0.02 -0.02 0.38 -0.75 4.34 3.96 1pc3A1 ALA 263 HB3 -0.00 0.06 0.09 -0.04 1.41 1.52 1pc3A1 GLY 264 H -0.03 0.34 -0.63 -0.55 8.43 7.57 1pc3A1 GLY 264 HA2 -0.23 0.04 0.40 -0.51 4.01 3.70 1pc3A1 GLY 264 HA3 -0.44 0.03 0.30 -0.51 4.01 3.39 1pc3A1 PHE 265 H 0.12 0.52 -0.24 -0.55 8.34 8.19 1pc3A1 PHE 265 HA 0.01 0.22 1.00 -0.75 4.62 5.10 1pc3A1 PHE 265 HB2 -0.02 0.01 -0.04 -0.04 3.15 3.06 1pc3A1 PHE 265 HB3 0.03 -0.02 -0.00 -0.04 3.06 3.03 1pc3A1 PHE 265 HD2 -0.02 0.04 -0.04 -0.04 7.28 7.22 1pc3A1 PHE 265 HE2 -0.03 0.03 -0.01 -0.04 7.38 7.33 1pc3A1 PHE 265 HZ -0.03 0.04 -0.14 -0.04 7.32 7.15 1pc3A1 ALA 266 H 0.08 0.34 -0.04 -0.55 8.40 8.24 1pc3A1 ALA 266 HA 0.14 0.04 0.38 -0.75 4.34 4.15 1pc3A1 ALA 266 HB3 0.06 0.01 0.06 -0.04 1.41 1.50 1pc3A1 SER 267 H 0.04 0.16 -0.29 -0.55 8.46 7.83 1pc3A1 SER 267 HA 0.04 0.19 0.84 -0.75 4.49 4.81 1pc3A1 SER 267 HB2 0.01 0.04 -0.02 -0.04 3.95 3.93 1pc3A1 SER 267 HB3 0.01 0.01 0.11 -0.04 3.93 4.03 1pc3A1 LYS 268 H 0.10 0.26 -0.45 -0.55 8.42 7.77 1pc3A1 LYS 268 HA 0.05 0.22 0.88 -0.75 4.32 4.72 1pc3A1 LYS 268 HB2 0.15 0.03 0.09 -0.04 1.87 2.10 1pc3A1 LYS 268 HB3 0.08 -0.02 0.16 -0.04 1.79 1.97 1pc3A1 LYS 268 HG2 0.01 0.01 -0.09 -0.04 1.46 1.34 1pc3A1 LYS 268 HG3 0.00 -0.18 -0.26 -0.04 1.46 0.98 1pc3A1 LYS 268 HD2 -0.16 0.26 0.20 -0.04 1.69 1.94 1pc3A1 LYS 268 HD3 -0.05 -0.06 0.05 -0.04 1.68 1.58 1pc3A1 LYS 268 HE2 -0.06 -0.07 -0.00 -0.04 2.99 2.81 1pc3A1 LYS 268 HE3 -0.09 -0.06 -0.01 -0.04 2.99 2.78 1pc3A1 THR 269 H 0.10 0.13 -0.28 -0.55 8.28 7.68 1pc3A1 THR 269 HA 0.12 0.11 0.60 -0.75 4.39 4.47 1pc3A1 THR 269 HB 0.07 -0.02 0.03 -0.04 4.32 4.35 1pc3A1 THR 269 HG23 0.02 0.04 -0.11 -0.04 1.22 1.13 1pc3A1 PRO 270 HA 0.02 0.11 0.39 -0.51 4.44 4.45 1pc3A1 PRO 270 HB2 -0.00 -0.22 -0.05 -0.04 2.28 1.97 1pc3A1 PRO 270 HB3 0.01 0.04 0.11 -0.04 2.02 2.13 1pc3A1 PRO 270 HG2 -0.02 0.18 0.01 -0.04 2.03 2.16 1pc3A1 PRO 270 HG3 0.02 0.12 0.06 -0.04 2.03 2.19 1pc3A1 PRO 270 HD2 0.04 -0.03 -0.05 -0.04 3.68 3.59 1pc3A1 PRO 270 HD3 0.07 0.31 0.26 -0.04 3.65 4.24 1pc3A1 ALA 271 H 0.01 0.15 0.15 -0.55 8.40 8.16 1pc3A1 ALA 271 HA 0.00 0.16 0.39 -0.75 4.34 4.14 1pc3A1 ALA 271 HB3 0.01 0.02 0.09 -0.04 1.41 1.48 1pc3A1 ASN 272 H 0.00 0.01 -0.23 -0.55 8.53 7.77 1pc3A1 ASN 272 HA 0.01 0.28 0.75 -0.75 4.76 5.04 1pc3A1 ASN 272 HB2 -0.00 0.03 0.16 -0.04 2.88 3.03 1pc3A1 ASN 272 HB3 0.00 0.02 0.05 -0.04 2.79 2.82 1pc3A1 ASN 272 HD21 -0.01 0.02 0.00 -0.04 7.03 7.00 1pc3A1 ASN 272 HD22 0.00 0.04 0.01 -0.04 7.74 7.76 1pc3A1 GLN 273 H 0.01 0.36 -0.60 -0.55 8.47 7.68 1pc3A1 GLN 273 HA 0.02 0.10 0.17 -0.75 4.36 3.90 1pc3A1 GLN 273 HB2 0.09 0.30 -0.08 -0.04 2.15 2.42 1pc3A1 GLN 273 HB3 0.08 -0.14 0.14 -0.04 2.02 2.06 1pc3A1 GLN 273 HG2 -0.06 0.04 -0.06 -0.04 2.40 2.28 1pc3A1 GLN 273 HG3 -0.01 0.14 -0.32 -0.04 2.39 2.16 1pc3A1 GLN 273 HE21 -0.10 0.03 0.02 -0.04 6.97 6.87 1pc3A1 GLN 273 HE22 -0.12 0.04 -0.01 -0.04 7.69 7.56 1pc3A1 ALA 274 H -0.04 0.03 -0.56 -0.55 8.40 7.29 1pc3A1 ALA 274 HA -0.19 0.03 0.61 -0.75 4.34 4.04 1pc3A1 ALA 274 HB3 -0.17 -0.00 0.04 -0.04 1.41 1.24 1pc3A1 ILE 275 H -0.12 0.32 0.15 -0.55 8.25 8.06 1pc3A1 ILE 275 HA -0.26 0.11 0.70 -0.75 4.18 3.98 1pc3A1 ILE 275 HB -0.00 0.06 -0.27 -0.04 1.89 1.63 1pc3A1 ILE 275 HG12 0.05 0.03 -0.14 -0.04 1.49 1.39 1pc3A1 ILE 275 HG13 -0.14 0.07 -0.36 -0.04 1.21 0.73 1pc3A1 ILE 275 HG23 0.20 0.02 -0.15 -0.04 0.93 0.96 1pc3A1 ILE 275 HD13 0.03 -0.01 0.08 -0.04 0.88 0.94 1pc3A1 SER 276 H -0.12 0.22 0.13 -0.55 8.46 8.14 1pc3A1 SER 276 HA 0.12 0.07 0.85 -0.75 4.49 4.79 1pc3A1 SER 276 HB2 0.19 -0.02 0.06 -0.04 3.95 4.14 1pc3A1 SER 276 HB3 -0.03 0.08 0.17 -0.04 3.93 4.11 1pc3A1 MET 277 H -0.22 0.17 0.15 -0.55 8.47 8.02 1pc3A1 MET 277 HA -1.50 0.26 0.78 -0.75 4.52 3.30 1pc3A1 MET 277 HB2 -0.43 0.01 -0.06 -0.04 2.15 1.62 1pc3A1 MET 277 HB3 -0.64 0.00 0.06 -0.04 2.03 1.41 1pc3A1 MET 277 HG2 -1.34 0.09 -0.20 -0.04 2.63 1.14 1pc3A1 MET 277 HG3 -0.55 -0.00 -0.25 -0.04 2.56 1.71 1pc3A1 MET 277 HE3 -1.05 -0.02 -0.18 -0.04 2.10 0.81 1pc3A1 ILE 278 H -0.16 -0.03 -0.25 -0.55 8.25 7.26 1pc3A1 ILE 278 HA -0.08 0.18 0.69 -0.75 4.18 4.22 1pc3A1 ILE 278 HB -0.10 0.00 -0.00 -0.04 1.89 1.75 1pc3A1 ILE 278 HG12 -0.08 -0.15 0.10 -0.04 1.49 1.32 1pc3A1 ILE 278 HG13 -0.13 -0.02 0.03 -0.04 1.21 1.05 1pc3A1 ILE 278 HG23 -0.02 0.01 -0.15 -0.04 0.93 0.73 1pc3A1 ILE 278 HD13 -0.06 0.01 0.08 -0.04 0.88 0.86 1pc3A1 ASP 279 H -0.03 0.70 0.42 -0.55 8.40 8.95 1pc3A1 ASP 279 HA 0.01 -0.05 0.46 -0.75 4.63 4.30 1pc3A1 ASP 279 HB2 0.10 -0.08 0.03 -0.04 2.71 2.71 1pc3A1 ASP 279 HB3 0.01 0.10 0.02 -0.04 2.70 2.79 1pc3A1 GLY 280 H 0.11 0.09 -0.14 -0.55 8.43 7.94 1pc3A1 GLY 280 HA2 0.21 0.15 0.34 -0.51 4.01 4.20 1pc3A1 GLY 280 HA3 0.22 0.00 0.25 -0.51 4.01 3.97 1pc3A1 PRO 281 HA -0.04 0.15 0.56 -0.51 4.44 4.61 1pc3A1 PRO 281 HB2 -0.07 0.00 0.05 -0.04 2.28 2.23 1pc3A1 PRO 281 HB3 -0.06 0.05 0.07 -0.04 2.02 2.04 1pc3A1 PRO 281 HG2 -0.16 0.00 0.02 -0.04 2.03 1.85 1pc3A1 PRO 281 HG3 -0.16 0.06 0.07 -0.04 2.03 1.96 1pc3A1 PRO 281 HD2 -0.33 0.07 0.20 -0.04 3.68 3.58 1pc3A1 PRO 281 HD3 -0.12 0.18 0.17 -0.04 3.65 3.83 1pc3A1 ALA 282 H -0.06 0.08 -0.18 -0.55 8.40 7.70 1pc3A1 ALA 282 HA -0.04 0.10 0.38 -0.75 4.34 4.03 1pc3A1 ALA 282 HB3 -0.02 -0.02 -0.01 -0.04 1.41 1.32 1pc3A1 PRO 283 HA -0.02 0.05 0.39 -0.51 4.44 4.35 1pc3A1 PRO 283 HB2 -0.00 -0.03 0.05 -0.04 2.28 2.25 1pc3A1 PRO 283 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1pc3A1 PRO 283 HG2 -0.01 0.01 0.10 -0.04 2.03 2.09 1pc3A1 PRO 283 HG3 -0.02 0.12 0.15 -0.04 2.03 2.24 1pc3A1 PRO 283 HD2 -0.02 0.01 0.17 -0.04 3.68 3.81 1pc3A1 PRO 283 HD3 -0.03 0.19 0.27 -0.04 3.65 4.04 1pc3A1 ASP 284 H 0.00 0.07 -0.29 -0.55 8.40 7.64 1pc3A1 ASP 284 HA 0.02 0.20 0.65 -0.75 4.63 4.74 1pc3A1 ASP 284 HB2 0.01 -0.01 -0.03 -0.04 2.71 2.63 1pc3A1 ASP 284 HB3 0.02 -0.03 0.09 -0.04 2.70 2.74 1pc3A1 GLY 285 H 0.01 0.53 -0.53 -0.55 8.43 7.89 1pc3A1 GLY 285 HA2 0.05 0.17 0.68 -0.51 4.01 4.41 1pc3A1 GLY 285 HA3 0.03 -0.02 0.11 -0.51 4.01 3.63 1pc3A1 TYR 286 H 0.15 0.30 0.10 -0.55 8.29 8.29 1pc3A1 TYR 286 HA -0.03 0.14 0.36 -0.75 4.56 4.28 1pc3A1 TYR 286 HB2 -0.02 -0.05 -0.06 -0.04 3.06 2.89 1pc3A1 TYR 286 HB3 -0.03 -0.04 -0.10 -0.04 2.98 2.77 1pc3A1 TYR 286 HD2 -0.05 0.03 -0.35 -0.04 7.15 6.74 1pc3A1 TYR 286 HE2 -0.05 0.15 0.15 -0.04 6.85 7.06 1pc3A1 PRO 287 HA -0.14 0.09 0.63 -0.51 4.44 4.51 1pc3A1 PRO 287 HB2 -0.30 -0.04 0.08 -0.04 2.28 1.97 1pc3A1 PRO 287 HB3 -0.12 0.05 0.15 -0.04 2.02 2.06 1pc3A1 PRO 287 HG2 -0.90 -0.05 0.03 -0.04 2.03 1.07 1pc3A1 PRO 287 HG3 -0.35 0.19 -0.22 -0.04 2.03 1.61 1pc3A1 PRO 287 HD2 -1.06 0.07 0.17 -0.04 3.68 2.82 1pc3A1 PRO 287 HD3 -0.30 0.26 0.10 -0.04 3.65 3.68 1pc3A1 ILE 288 H -0.76 0.17 -0.18 -0.55 8.25 6.94 1pc3A1 ILE 288 HA -0.14 0.26 1.24 -0.75 4.18 4.79 1pc3A1 ILE 288 HB 0.11 -0.08 0.27 -0.04 1.89 2.15 1pc3A1 ILE 288 HG12 -0.70 -0.07 -0.05 -0.04 1.49 0.63 1pc3A1 ILE 288 HG13 -0.23 0.06 -0.04 -0.04 1.21 0.96 1pc3A1 ILE 288 HG23 -0.03 -0.00 -0.12 -0.04 0.93 0.74 1pc3A1 ILE 288 HD13 -0.81 0.02 -0.12 -0.04 0.88 -0.07 1pc3A1 ILE 289 H -0.05 0.39 0.02 -0.55 8.25 8.05 1pc3A1 ILE 289 HA -0.00 0.19 1.02 -0.75 4.18 4.63 1pc3A1 ILE 289 HB -0.07 0.04 0.12 -0.04 1.89 1.93 1pc3A1 ILE 289 HG12 -0.02 0.12 -0.07 -0.04 1.49 1.48 1pc3A1 ILE 289 HG13 -0.16 -0.07 -0.30 -0.04 1.21 0.64 1pc3A1 ILE 289 HG23 0.10 -0.01 -0.16 -0.04 0.93 0.81 1pc3A1 ILE 289 HD13 0.00 -0.00 -0.19 -0.04 0.88 0.65 1pc3A1 ASN 290 H -0.14 0.57 0.28 -0.55 8.53 8.70 1pc3A1 ASN 290 HA -0.20 0.07 0.60 -0.75 4.76 4.49 1pc3A1 ASN 290 HB2 0.05 0.13 0.13 -0.04 2.88 3.14 1pc3A1 ASN 290 HB3 -0.01 0.03 -0.38 -0.04 2.79 2.39 1pc3A1 ASN 290 HD21 -0.04 -0.26 -0.26 -0.04 7.03 6.43 1pc3A1 ASN 290 HD22 0.03 0.55 -0.10 -0.04 7.74 8.17 1pc3A1 TYR 291 H -0.11 0.18 0.19 -0.55 8.29 8.00 1pc3A1 TYR 291 HA -0.20 0.25 0.85 -0.75 4.56 4.70 1pc3A1 TYR 291 HB2 -0.61 -0.01 0.09 -0.04 3.06 2.49 1pc3A1 TYR 291 HB3 -0.61 0.02 0.00 -0.04 2.98 2.36 1pc3A1 TYR 291 HD2 -0.05 0.07 -0.01 -0.04 7.15 7.12 1pc3A1 TYR 291 HE2 -0.01 0.01 -0.08 -0.04 6.85 6.73 1pc3A1 GLU 292 H -0.06 0.56 0.35 -0.55 8.60 8.91 1pc3A1 GLU 292 HA -0.01 0.03 0.73 -0.75 4.29 4.28 1pc3A1 GLU 292 HB2 0.06 -0.00 0.06 -0.04 2.09 2.16 1pc3A1 GLU 292 HB3 0.11 -0.02 -0.07 -0.04 1.99 1.97 1pc3A1 GLU 292 HG2 -0.22 0.03 -0.25 -0.04 2.34 1.86 1pc3A1 GLU 292 HG3 -0.18 0.05 -0.19 -0.04 2.34 1.98 1pc3A1 TYR 293 H 0.20 0.62 0.28 -0.55 8.29 8.83 1pc3A1 TYR 293 HA 0.10 0.39 0.93 -0.75 4.56 5.23 1pc3A1 TYR 293 HB2 0.06 0.01 -0.05 -0.04 3.06 3.04 1pc3A1 TYR 293 HB3 0.07 0.01 -0.26 -0.04 2.98 2.75 1pc3A1 TYR 293 HD2 0.06 -0.03 -0.66 -0.04 7.15 6.48 1pc3A1 TYR 293 HE2 0.14 0.07 -0.16 -0.04 6.85 6.86 1pc3A1 ALA 294 H 0.23 0.69 0.25 -0.55 8.40 9.03 1pc3A1 ALA 294 HA 0.21 0.12 0.86 -0.75 4.34 4.77 1pc3A1 ALA 294 HB3 0.21 0.01 0.06 -0.04 1.41 1.65 1pc3A1 ILE 295 H 0.09 1.00 0.31 -0.55 8.25 9.10 1pc3A1 ILE 295 HA 0.04 0.27 0.90 -0.75 4.18 4.63 1pc3A1 ILE 295 HB 0.01 -0.10 0.14 -0.04 1.89 1.91 1pc3A1 ILE 295 HG12 0.06 0.02 -0.24 -0.04 1.49 1.29 1pc3A1 ILE 295 HG13 -0.02 -0.11 -0.21 -0.04 1.21 0.83 1pc3A1 ILE 295 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.71 1pc3A1 ILE 295 HD13 -0.03 0.02 -0.21 -0.04 0.88 0.62 1pc3A1 VAL 296 H 0.04 0.56 0.32 -0.55 8.24 8.61 1pc3A1 VAL 296 HA 0.03 0.21 1.00 -0.75 4.13 4.62 1pc3A1 VAL 296 HB 0.05 0.09 0.05 -0.04 2.12 2.27 1pc3A1 VAL 296 HG13 0.09 0.00 -0.28 -0.04 0.97 0.74 1pc3A1 VAL 296 HG23 0.05 0.01 -0.14 -0.04 0.95 0.83 1pc3A1 ASN 297 H 0.02 0.21 0.20 -0.55 8.53 8.42 1pc3A1 ASN 297 HA 0.02 0.20 0.81 -0.75 4.76 5.04 1pc3A1 ASN 297 HB2 0.02 0.05 0.06 -0.04 2.88 2.96 1pc3A1 ASN 297 HB3 0.02 0.07 0.15 -0.04 2.79 2.98 1pc3A1 ASN 297 HD21 0.04 0.12 -0.05 -0.04 7.03 7.10 1pc3A1 ASN 297 HD22 0.03 -0.03 -0.19 -0.04 7.74 7.51 1pc3A1 ASN 298 H 0.02 0.82 0.34 -0.55 8.53 9.17 1pc3A1 ASN 298 HA 0.02 0.05 0.36 -0.75 4.76 4.43 1pc3A1 ASN 298 HB2 0.02 -0.00 0.13 -0.04 2.88 2.98 1pc3A1 ASN 298 HB3 0.02 0.09 0.34 -0.04 2.79 3.20 1pc3A1 ASN 298 HD21 0.01 -0.08 0.05 -0.04 7.03 6.97 1pc3A1 ASN 298 HD22 0.01 0.11 0.11 -0.04 7.74 7.93 1pc3A1 ARG 299 H 0.02 0.10 -0.54 -0.55 8.46 7.48 1pc3A1 ARG 299 HA 0.01 0.22 0.89 -0.75 4.34 4.71 1pc3A1 ARG 299 HB2 0.02 -0.03 0.03 -0.04 1.90 1.87 1pc3A1 ARG 299 HB3 0.01 -0.01 -0.06 -0.04 1.80 1.71 1pc3A1 ARG 299 HG2 0.01 0.18 -0.17 -0.04 1.67 1.64 1pc3A1 ARG 299 HG3 0.01 -0.05 -0.21 -0.04 1.67 1.38 1pc3A1 ARG 299 HD2 0.01 -0.03 -0.05 -0.04 3.22 3.10 1pc3A1 ARG 299 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 1pc3A1 GLN 300 H 0.01 0.87 0.41 -0.55 8.47 9.21 1pc3A1 GLN 300 HA 0.01 0.23 0.97 -0.75 4.36 4.83 1pc3A1 GLN 300 HB2 0.01 0.03 0.00 -0.04 2.15 2.15 1pc3A1 GLN 300 HB3 0.01 -0.22 0.07 -0.04 2.02 1.84 1pc3A1 GLN 300 HG2 0.02 0.12 -0.15 -0.04 2.40 2.35 1pc3A1 GLN 300 HG3 0.02 -0.04 -0.09 -0.04 2.39 2.23 1pc3A1 GLN 300 HE21 0.02 -0.12 0.11 -0.04 6.97 6.94 1pc3A1 GLN 300 HE22 0.02 0.44 -0.07 -0.04 7.69 8.04 1pc3A1 LYS 301 H 0.01 0.15 0.15 -0.55 8.42 8.17 1pc3A1 LYS 301 HA 0.01 0.11 0.39 -0.75 4.32 4.07 1pc3A1 LYS 301 HB2 0.01 0.09 0.15 -0.04 1.87 2.08 1pc3A1 LYS 301 HB3 0.01 -0.07 0.18 -0.04 1.79 1.86 1pc3A1 LYS 301 HG2 0.01 0.01 0.00 -0.04 1.46 1.44 1pc3A1 LYS 301 HG3 0.01 -0.08 -0.29 -0.04 1.46 1.06 1pc3A1 LYS 301 HD2 0.01 0.02 0.08 -0.04 1.69 1.76 1pc3A1 LYS 301 HD3 0.01 0.05 0.04 -0.04 1.68 1.73 1pc3A1 LYS 301 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1pc3A1 LYS 301 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.84 1pc3A1 ASP 302 H 0.01 0.12 -0.06 -0.55 8.40 7.92 1pc3A1 ASP 302 HA 0.01 0.22 0.59 -0.75 4.63 4.69 1pc3A1 ASP 302 HB2 0.00 -0.12 0.19 -0.04 2.71 2.74 1pc3A1 ASP 302 HB3 0.01 0.23 -0.05 -0.04 2.70 2.85 1pc3A1 ALA 303 H 0.00 0.22 0.16 -0.55 8.40 8.24 1pc3A1 ALA 303 HA 0.01 0.15 0.38 -0.75 4.34 4.13 1pc3A1 ALA 303 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1pc3A1 ALA 304 H 0.00 0.10 -0.08 -0.55 8.40 7.88 1pc3A1 ALA 304 HA 0.00 0.10 0.42 -0.75 4.34 4.11 1pc3A1 ALA 304 HB3 0.00 0.03 0.03 -0.04 1.41 1.44 1pc3A1 THR 305 H 0.01 0.03 -0.29 -0.55 8.28 7.48 1pc3A1 THR 305 HA 0.01 0.11 0.41 -0.75 4.39 4.17 1pc3A1 THR 305 HB 0.01 -0.08 0.07 -0.04 4.32 4.28 1pc3A1 THR 305 HG23 0.01 0.03 -0.03 -0.04 1.22 1.19 1pc3A1 ALA 306 H 0.01 0.43 -0.16 -0.55 8.40 8.13 1pc3A1 ALA 306 HA 0.02 0.07 0.37 -0.75 4.34 4.04 1pc3A1 ALA 306 HB3 0.01 0.07 -0.12 -0.04 1.41 1.33 1pc3A1 GLN 307 H 0.01 0.46 -0.21 -0.55 8.47 8.19 1pc3A1 GLN 307 HA 0.01 0.10 0.39 -0.75 4.36 4.10 1pc3A1 GLN 307 HB2 0.00 0.03 0.12 -0.04 2.15 2.27 1pc3A1 GLN 307 HB3 0.00 -0.02 0.13 -0.04 2.02 2.09 1pc3A1 GLN 307 HG2 -0.01 0.12 -0.09 -0.04 2.40 2.38 1pc3A1 GLN 307 HG3 -0.00 -0.05 0.07 -0.04 2.39 2.37 1pc3A1 GLN 307 HE21 -0.00 -0.09 -0.12 -0.04 6.97 6.72 1pc3A1 GLN 307 HE22 -0.01 0.23 -0.34 -0.04 7.69 7.53 1pc3A1 THR 308 H 0.01 0.40 -0.19 -0.55 8.28 7.96 1pc3A1 THR 308 HA 0.03 0.03 0.45 -0.75 4.39 4.15 1pc3A1 THR 308 HB 0.02 0.05 0.06 -0.04 4.32 4.41 1pc3A1 THR 308 HG23 0.07 -0.00 -0.08 -0.04 1.22 1.16 1pc3A1 LEU 309 H 0.03 0.56 -0.16 -0.55 8.37 8.25 1pc3A1 LEU 309 HA 0.07 -0.03 0.38 -0.75 4.35 4.01 1pc3A1 LEU 309 HB2 0.03 -0.02 0.10 -0.04 1.64 1.71 1pc3A1 LEU 309 HB3 0.04 0.15 0.14 -0.04 1.64 1.93 1pc3A1 LEU 309 HG 0.08 0.02 -0.18 -0.04 1.64 1.51 1pc3A1 LEU 309 HD13 0.11 -0.04 -0.03 -0.04 0.93 0.93 1pc3A1 LEU 309 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 1pc3A1 GLN 310 H 0.04 0.53 -0.21 -0.55 8.47 8.28 1pc3A1 GLN 310 HA 0.04 -0.00 0.40 -0.75 4.36 4.04 1pc3A1 GLN 310 HB2 0.02 0.08 0.21 -0.04 2.15 2.41 1pc3A1 GLN 310 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 1pc3A1 GLN 310 HG2 0.02 0.08 0.05 -0.04 2.40 2.51 1pc3A1 GLN 310 HG3 0.02 0.08 0.10 -0.04 2.39 2.54 1pc3A1 GLN 310 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.89 1pc3A1 GLN 310 HE22 0.01 0.42 0.15 -0.04 7.69 8.23 1pc3A1 ALA 311 H 0.04 0.54 -0.18 -0.55 8.40 8.26 1pc3A1 ALA 311 HA 0.09 0.19 0.31 -0.75 4.34 4.18 1pc3A1 ALA 311 HB3 0.06 0.02 -0.24 -0.04 1.41 1.21 1pc3A1 PHE 312 H 0.07 0.62 -0.26 -0.55 8.34 8.22 1pc3A1 PHE 312 HA -0.90 -0.01 0.37 -0.75 4.62 3.33 1pc3A1 PHE 312 HB2 -0.68 0.02 0.03 -0.04 3.15 2.49 1pc3A1 PHE 312 HB3 -0.24 0.10 0.11 -0.04 3.06 2.99 1pc3A1 PHE 312 HD2 -1.15 0.05 -0.11 -0.04 7.28 6.02 1pc3A1 PHE 312 HE2 -0.11 -0.01 -0.17 -0.04 7.38 7.05 1pc3A1 PHE 312 HZ -0.24 -0.07 -0.14 -0.04 7.32 6.82 1pc3A1 LEU 313 H 0.03 0.71 -0.05 -0.55 8.37 8.51 1pc3A1 LEU 313 HA -0.34 -0.06 0.39 -0.75 4.35 3.59 1pc3A1 LEU 313 HB2 0.03 0.26 0.18 -0.04 1.64 2.07 1pc3A1 LEU 313 HB3 -0.01 -0.01 -0.07 -0.04 1.64 1.51 1pc3A1 LEU 313 HG 0.05 -0.05 -0.03 -0.04 1.64 1.57 1pc3A1 LEU 313 HD13 0.22 -0.02 -0.06 -0.04 0.93 1.03 1pc3A1 LEU 313 HD23 0.09 0.02 -0.08 -0.04 0.89 0.87 1pc3A1 HIS 314 H 0.05 0.72 -0.15 -0.55 8.41 8.49 1pc3A1 HIS 314 HA -0.11 0.01 0.39 -0.75 4.63 4.16 1pc3A1 HIS 314 HB2 -0.03 0.01 -0.01 -0.04 3.26 3.20 1pc3A1 HIS 314 HB3 -0.00 0.18 0.04 -0.04 3.20 3.37 1pc3A1 HIS 314 HD2 0.04 0.03 -0.15 -0.04 6.97 6.85 1pc3A1 HIS 314 HE1 -0.03 -0.03 -0.06 -0.04 7.75 7.59 1pc3A1 TRP 315 H 0.06 0.59 -0.21 -0.55 7.97 7.86 1pc3A1 TRP 315 HA -0.22 -0.06 0.48 -0.75 4.62 4.07 1pc3A1 TRP 315 HB2 0.06 0.13 0.13 -0.04 3.23 3.51 1pc3A1 TRP 315 HB3 -0.49 0.20 0.23 -0.04 3.23 3.13 1pc3A1 TRP 315 HD1 0.16 0.05 0.03 -0.04 7.22 7.42 1pc3A1 TRP 315 HE1 0.12 0.01 -0.06 -0.04 10.20 10.23 1pc3A1 TRP 315 HE3 -1.20 0.14 -0.10 -0.04 7.59 6.39 1pc3A1 TRP 315 HZ2 0.11 0.01 -0.14 -0.04 7.44 7.38 1pc3A1 TRP 315 HZ3 -1.28 -0.06 -0.03 -0.04 7.13 5.73 1pc3A1 TRP 315 HH2 -0.46 -0.01 -0.01 -0.04 7.19 6.67 1pc3A1 ALA 316 H -0.49 0.75 -0.08 -0.55 8.40 8.03 1pc3A1 ALA 316 HA -1.64 -0.10 0.35 -0.75 4.34 2.20 1pc3A1 ALA 316 HB3 -1.38 0.04 0.05 -0.04 1.41 0.08 1pc3A1 ILE 317 H -0.46 0.45 -0.34 -0.55 8.25 7.35 1pc3A1 ILE 317 HA -0.27 0.17 0.66 -0.75 4.18 3.98 1pc3A1 ILE 317 HB -0.15 -0.10 0.16 -0.04 1.89 1.76 1pc3A1 ILE 317 HG12 -0.24 0.21 0.16 -0.04 1.49 1.59 1pc3A1 ILE 317 HG13 -0.31 0.06 -0.14 -0.04 1.21 0.77 1pc3A1 ILE 317 HG23 -0.14 0.02 0.05 -0.04 0.93 0.82 1pc3A1 ILE 317 HD13 -0.03 -0.03 -0.03 -0.04 0.88 0.74 1pc3A1 THR 318 H -0.58 0.37 -0.47 -0.55 8.28 7.05 1pc3A1 THR 318 HA -0.25 0.17 0.91 -0.75 4.39 4.47 1pc3A1 THR 318 HB -0.25 -0.07 0.08 -0.04 4.32 4.05 1pc3A1 THR 318 HG23 -0.43 0.02 -0.11 -0.04 1.22 0.66 1pc3A1 ASP 319 H -0.58 0.22 0.24 -0.55 8.40 7.73 1pc3A1 ASP 319 HA -0.27 0.00 0.43 -0.75 4.63 4.04 1pc3A1 ASP 319 HB2 -1.42 0.07 0.17 -0.04 2.71 1.49 1pc3A1 ASP 319 HB3 -0.41 -0.02 0.01 -0.04 2.70 2.24 1pc3A1 GLY 320 H -1.51 0.66 -0.04 -0.55 8.43 6.99 1pc3A1 GLY 320 HA2 -1.34 -0.05 0.36 -0.51 4.01 2.47 1pc3A1 GLY 320 HA3 -1.64 0.05 0.36 -0.51 4.01 2.27 1pc3A1 ASN 321 H -0.33 0.32 -0.75 -0.55 8.53 7.22 1pc3A1 ASN 321 HA 0.10 0.07 0.66 -0.75 4.76 4.84 1pc3A1 ASN 321 HB2 -0.14 0.18 -0.17 -0.04 2.88 2.72 1pc3A1 ASN 321 HB3 -0.02 -0.13 0.09 -0.04 2.79 2.69 1pc3A1 ASN 321 HD21 0.10 0.55 0.21 -0.04 7.03 7.84 1pc3A1 ASN 321 HD22 0.01 0.10 -0.18 -0.04 7.74 7.63 1pc3A1 LYS 322 H 0.06 0.48 -0.26 -0.55 8.42 8.14 1pc3A1 LYS 322 HA 0.02 0.09 0.60 -0.75 4.32 4.27 1pc3A1 LYS 322 HB2 0.11 0.18 0.16 -0.04 1.87 2.28 1pc3A1 LYS 322 HB3 0.00 -0.20 0.08 -0.04 1.79 1.63 1pc3A1 LYS 322 HG2 -0.02 -0.05 0.07 -0.04 1.46 1.43 1pc3A1 LYS 322 HG3 -0.05 0.16 0.07 -0.04 1.46 1.60 1pc3A1 LYS 322 HD2 0.01 0.05 0.08 -0.04 1.69 1.78 1pc3A1 LYS 322 HD3 -0.01 -0.07 0.04 -0.04 1.68 1.59 1pc3A1 LYS 322 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1pc3A1 LYS 322 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.92 1pc3A1 ALA 323 H 0.01 0.19 0.18 -0.55 8.40 8.23 1pc3A1 ALA 323 HA 0.02 0.04 0.36 -0.75 4.34 4.02 1pc3A1 ALA 323 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 1pc3A1 SER 324 H -0.07 0.09 -0.27 -0.55 8.46 7.67 1pc3A1 SER 324 HA -0.13 0.05 0.33 -0.75 4.49 3.99 1pc3A1 SER 324 HB2 -0.50 0.08 -0.13 -0.04 3.95 3.36 1pc3A1 SER 324 HB3 -0.20 0.01 0.06 -0.04 3.93 3.77 1pc3A1 PHE 325 H 0.05 0.38 -0.42 -0.55 8.34 7.80 1pc3A1 PHE 325 HA -0.03 0.13 0.75 -0.75 4.62 4.71 1pc3A1 PHE 325 HB2 0.10 0.22 0.13 -0.04 3.15 3.56 1pc3A1 PHE 325 HB3 0.06 -0.05 -0.00 -0.04 3.06 3.02 1pc3A1 PHE 325 HD2 0.06 0.02 -0.01 -0.04 7.28 7.30 1pc3A1 PHE 325 HE2 0.15 0.04 -0.14 -0.04 7.38 7.38 1pc3A1 PHE 325 HZ 0.41 -0.01 -0.09 -0.04 7.32 7.60 1pc3A1 LEU 326 H 0.15 0.47 0.00 -0.55 8.37 8.45 1pc3A1 LEU 326 HA -0.14 -0.01 0.30 -0.75 4.35 3.74 1pc3A1 LEU 326 HB2 0.07 0.01 -0.10 -0.04 1.64 1.57 1pc3A1 LEU 326 HB3 0.10 -0.02 -0.24 -0.04 1.64 1.44 1pc3A1 LEU 326 HG 0.15 0.15 -0.14 -0.04 1.64 1.76 1pc3A1 LEU 326 HD13 0.15 0.00 -0.33 -0.04 0.93 0.70 1pc3A1 LEU 326 HD23 0.15 -0.02 -0.09 -0.04 0.89 0.88 1pc3A1 ASP 327 H -0.03 0.59 -0.09 -0.55 8.40 8.33 1pc3A1 ASP 327 HA -0.04 0.02 0.37 -0.75 4.63 4.23 1pc3A1 ASP 327 HB2 -0.02 -0.01 0.13 -0.04 2.71 2.76 1pc3A1 ASP 327 HB3 -0.06 0.07 -0.04 -0.04 2.70 2.63 1pc3A1 GLN 328 H -0.15 0.41 -0.54 -0.55 8.47 7.64 1pc3A1 GLN 328 HA -0.22 0.06 0.48 -0.75 4.36 3.93 1pc3A1 GLN 328 HB2 -0.17 0.17 0.11 -0.04 2.15 2.21 1pc3A1 GLN 328 HB3 -0.17 -0.07 0.05 -0.04 2.02 1.79 1pc3A1 GLN 328 HG2 -0.12 -0.08 0.02 -0.04 2.40 2.17 1pc3A1 GLN 328 HG3 -0.11 0.16 0.03 -0.04 2.39 2.43 1pc3A1 GLN 328 HE21 -0.09 -0.12 0.05 -0.04 6.97 6.77 1pc3A1 GLN 328 HE22 -0.13 0.80 0.28 -0.04 7.69 8.59 1pc3A1 VAL 329 H -0.38 0.36 -0.14 -0.55 8.24 7.53 1pc3A1 VAL 329 HA -0.38 0.23 0.96 -0.75 4.13 4.18 1pc3A1 VAL 329 HB -0.69 -0.12 0.16 -0.04 2.12 1.42 1pc3A1 VAL 329 HG13 -0.39 -0.01 -0.14 -0.04 0.97 0.39 1pc3A1 VAL 329 HG23 -1.31 0.00 -0.06 -0.04 0.95 -0.46 1pc3A1 HIS 330 H -0.33 0.27 -0.30 -0.55 8.41 7.51 1pc3A1 HIS 330 HA 0.03 0.06 0.27 -0.75 4.63 4.24 1pc3A1 HIS 330 HB2 0.11 0.13 -0.04 -0.04 3.26 3.42 1pc3A1 HIS 330 HB3 0.05 -0.08 0.13 -0.04 3.20 3.25 1pc3A1 HIS 330 HD2 0.01 0.18 -0.11 -0.04 6.97 7.00 1pc3A1 HIS 330 HE1 -0.02 -0.01 -0.01 -0.04 7.75 7.67 1pc3A1 PHE 331 H 0.08 0.35 -0.07 -0.55 8.34 8.15 1pc3A1 PHE 331 HA 0.02 0.15 0.85 -0.75 4.62 4.88 1pc3A1 PHE 331 HB2 -0.01 -0.06 -0.02 -0.04 3.15 3.02 1pc3A1 PHE 331 HB3 0.01 0.12 0.11 -0.04 3.06 3.26 1pc3A1 PHE 331 HD2 -0.02 0.03 -0.49 -0.04 7.28 6.77 1pc3A1 PHE 331 HE2 -0.02 -0.07 -0.07 -0.04 7.38 7.18 1pc3A1 PHE 331 HZ 0.02 0.05 -0.08 -0.04 7.32 7.27 1pc3A1 GLN 332 H 0.13 0.56 0.33 -0.55 8.47 8.94 1pc3A1 GLN 332 HA 0.09 0.16 0.82 -0.75 4.36 4.68 1pc3A1 GLN 332 HB2 0.05 -0.05 0.02 -0.04 2.15 2.13 1pc3A1 GLN 332 HB3 0.05 0.11 0.03 -0.04 2.02 2.17 1pc3A1 GLN 332 HG2 0.06 -0.02 -0.36 -0.04 2.40 2.04 1pc3A1 GLN 332 HG3 0.03 -0.06 -0.14 -0.04 2.39 2.18 1pc3A1 GLN 332 HE21 0.04 -0.04 -0.02 -0.04 6.97 6.91 1pc3A1 GLN 332 HE22 0.06 -0.03 -0.17 -0.04 7.69 7.50 1pc3A1 PRO 333 HA 0.08 0.09 0.65 -0.51 4.44 4.76 1pc3A1 PRO 333 HB2 0.02 0.13 0.04 -0.04 2.28 2.43 1pc3A1 PRO 333 HB3 0.04 0.27 0.16 -0.04 2.02 2.45 1pc3A1 PRO 333 HG2 0.03 0.00 -0.02 -0.04 2.03 2.01 1pc3A1 PRO 333 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 1pc3A1 PRO 333 HD2 0.05 0.03 0.21 -0.04 3.68 3.93 1pc3A1 PRO 333 HD3 0.06 0.13 0.15 -0.04 3.65 3.94 1pc3A1 LEU 334 H 0.04 0.20 0.13 -0.55 8.37 8.20 1pc3A1 LEU 334 HA 0.11 0.06 0.44 -0.75 4.35 4.21 1pc3A1 LEU 334 HB2 -0.01 0.05 0.03 -0.04 1.64 1.67 1pc3A1 LEU 334 HB3 0.01 -0.01 -0.08 -0.04 1.64 1.52 1pc3A1 LEU 334 HG 0.03 0.09 -0.28 -0.04 1.64 1.44 1pc3A1 LEU 334 HD13 -0.07 0.03 -0.30 -0.04 0.93 0.55 1pc3A1 LEU 334 HD23 0.03 -0.05 -0.26 -0.04 0.89 0.58 1pc3A1 PRO 335 HA 0.03 0.17 0.51 -0.51 4.44 4.64 1pc3A1 PRO 335 HB2 0.04 -0.04 0.07 -0.04 2.28 2.31 1pc3A1 PRO 335 HB3 0.05 0.07 0.11 -0.04 2.02 2.21 1pc3A1 PRO 335 HG2 0.08 -0.08 0.11 -0.04 2.03 2.11 1pc3A1 PRO 335 HG3 0.10 0.06 0.08 -0.04 2.03 2.23 1pc3A1 PRO 335 HD2 0.16 0.04 0.20 -0.04 3.68 4.03 1pc3A1 PRO 335 HD3 0.10 0.22 0.16 -0.04 3.65 4.09 1pc3A1 PRO 336 HA -0.00 0.10 0.40 -0.51 4.44 4.42 1pc3A1 PRO 336 HB2 0.01 0.05 0.00 -0.04 2.28 2.29 1pc3A1 PRO 336 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 1pc3A1 PRO 336 HG2 0.01 -0.00 0.11 -0.04 2.03 2.10 1pc3A1 PRO 336 HG3 0.01 0.07 0.10 -0.04 2.03 2.16 1pc3A1 PRO 336 HD2 0.02 0.08 0.24 -0.04 3.68 3.97 1pc3A1 PRO 336 HD3 0.01 0.20 0.20 -0.04 3.65 4.02 1pc3A1 ALA 337 H 0.02 0.14 -0.16 -0.55 8.40 7.85 1pc3A1 ALA 337 HA 0.01 0.06 0.40 -0.75 4.34 4.06 1pc3A1 ALA 337 HB3 0.02 0.05 0.09 -0.04 1.41 1.52 1pc3A1 VAL 338 H 0.02 0.27 -0.28 -0.55 8.24 7.69 1pc3A1 VAL 338 HA -0.03 0.09 0.49 -0.75 4.13 3.92 1pc3A1 VAL 338 HB 0.00 0.11 0.05 -0.04 2.12 2.25 1pc3A1 VAL 338 HG13 -0.26 -0.01 -0.08 -0.04 0.97 0.58 1pc3A1 VAL 338 HG23 0.09 -0.01 0.02 -0.04 0.95 1.01 1pc3A1 VAL 339 H -0.01 0.39 -0.16 -0.55 8.24 7.90 1pc3A1 VAL 339 HA -0.05 0.05 0.35 -0.75 4.13 3.73 1pc3A1 VAL 339 HB -0.02 0.07 0.11 -0.04 2.12 2.24 1pc3A1 VAL 339 HG13 -0.04 -0.00 -0.12 -0.04 0.97 0.77 1pc3A1 VAL 339 HG23 -0.04 0.03 -0.10 -0.04 0.95 0.80 1pc3A1 LYS 340 H -0.01 0.47 -0.31 -0.55 8.42 8.03 1pc3A1 LYS 340 HA 0.01 0.02 0.39 -0.75 4.32 3.98 1pc3A1 LYS 340 HB2 0.00 0.05 0.12 -0.04 1.87 2.00 1pc3A1 LYS 340 HB3 0.00 0.15 0.11 -0.04 1.79 2.01 1pc3A1 LYS 340 HG2 0.00 -0.00 -0.06 -0.04 1.46 1.36 1pc3A1 LYS 340 HG3 0.01 -0.02 0.05 -0.04 1.46 1.45 1pc3A1 LYS 340 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1pc3A1 LYS 340 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.63 1pc3A1 LYS 340 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1pc3A1 LYS 340 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.91 1pc3A1 LEU 341 H -0.01 0.34 -0.17 -0.55 8.37 7.98 1pc3A1 LEU 341 HA -0.00 0.00 0.41 -0.75 4.35 4.00 1pc3A1 LEU 341 HB2 -0.04 0.07 0.16 -0.04 1.64 1.80 1pc3A1 LEU 341 HB3 -0.02 0.02 0.03 -0.04 1.64 1.64 1pc3A1 LEU 341 HG -0.00 0.21 0.12 -0.04 1.64 1.92 1pc3A1 LEU 341 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.78 1pc3A1 LEU 341 HD23 0.00 -0.03 -0.01 -0.04 0.89 0.81 1pc3A1 SER 342 H -0.03 0.58 -0.13 -0.55 8.46 8.33 1pc3A1 SER 342 HA -0.01 -0.03 0.46 -0.75 4.49 4.16 1pc3A1 SER 342 HB2 -0.03 0.13 0.17 -0.04 3.95 4.18 1pc3A1 SER 342 HB3 -0.02 -0.03 -0.00 -0.04 3.93 3.84 1pc3A1 ASP 343 H 0.01 0.60 -0.11 -0.55 8.40 8.35 1pc3A1 ASP 343 HA 0.04 -0.02 0.37 -0.75 4.63 4.27 1pc3A1 ASP 343 HB2 0.03 0.15 0.20 -0.04 2.71 3.05 1pc3A1 ASP 343 HB3 0.02 -0.01 -0.06 -0.04 2.70 2.61 1pc3A1 ALA 344 H 0.00 0.51 -0.21 -0.55 8.40 8.16 1pc3A1 ALA 344 HA -0.00 0.00 0.38 -0.75 4.34 3.96 1pc3A1 ALA 344 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 1pc3A1 LEU 345 H 0.01 0.41 -0.31 -0.55 8.37 7.93 1pc3A1 LEU 345 HA 0.01 0.04 0.55 -0.75 4.35 4.20 1pc3A1 LEU 345 HB2 0.02 0.09 0.13 -0.04 1.64 1.84 1pc3A1 LEU 345 HB3 0.02 -0.09 -0.03 -0.04 1.64 1.51 1pc3A1 LEU 345 HG 0.01 0.16 0.07 -0.04 1.64 1.84 1pc3A1 LEU 345 HD13 0.02 -0.03 -0.05 -0.04 0.93 0.83 1pc3A1 LEU 345 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.84 1pc3A1 ILE 346 H 0.02 0.64 0.03 -0.55 8.25 8.39 1pc3A1 ILE 346 HA 0.03 -0.02 0.34 -0.75 4.18 3.77 1pc3A1 ILE 346 HB 0.02 0.14 0.13 -0.04 1.89 2.13 1pc3A1 ILE 346 HG12 0.02 0.44 -0.03 -0.04 1.49 1.88 1pc3A1 ILE 346 HG13 0.04 -0.06 -0.18 -0.04 1.21 0.97 1pc3A1 ILE 346 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 1pc3A1 ILE 346 HD13 0.02 -0.03 -0.07 -0.04 0.88 0.76 1pc3A1 ALA 347 H 0.00 0.53 -0.33 -0.55 8.40 8.06 1pc3A1 ALA 347 HA -0.01 -0.02 0.39 -0.75 4.34 3.95 1pc3A1 ALA 347 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1pc3A1 THR 348 H 0.01 0.49 -0.52 -0.55 8.28 7.72 1pc3A1 THR 348 HA 0.01 0.09 0.69 -0.75 4.39 4.42 1pc3A1 THR 348 HB 0.01 -0.11 0.16 -0.04 4.32 4.34 1pc3A1 THR 348 HG23 0.01 0.03 0.03 -0.04 1.22 1.24 1pc3A1 ILE 349 H 0.01 0.42 -0.26 -0.55 8.25 7.88 1pc3A1 ILE 349 HA 0.02 0.06 0.48 -0.75 4.18 3.98 1pc3A1 ILE 349 HB 0.02 0.03 0.20 -0.04 1.89 2.10 1pc3A1 ILE 349 HG12 0.02 0.02 0.06 -0.04 1.49 1.56 1pc3A1 ILE 349 HG13 0.03 -0.04 0.11 -0.04 1.21 1.27 1pc3A1 ILE 349 HG23 0.02 -0.04 -0.12 -0.04 0.93 0.76 1pc3A1 ILE 349 HD13 0.04 -0.02 -0.14 -0.04 0.88 0.71 1pc3A1 SER 350 H 0.01 0.56 0.33 -0.55 8.46 8.82 1pc3A1 SER 350 HA 0.01 0.10 0.79 -0.75 4.49 4.64 1pc3A1 SER 350 HB2 0.01 0.11 -0.16 -0.04 3.95 3.86 1pc3A1 SER 350 HB3 0.01 0.06 0.10 -0.04 3.93 4.06 1pc3A1 SER 351 H 0.01 0.28 0.05 -0.55 8.46 8.26 1pc3A1 SER 351 HA 0.01 0.24 0.53 -0.75 4.49 4.51 1pc3A1 SER 351 HB2 0.01 0.14 -0.21 -0.04 3.95 3.84 1pc3A1 SER 351 HB3 0.01 0.07 -0.47 -0.04 3.93 3.49