============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 7 0.900 -19.464 98.388 28.513 -99.200 -91.000 PHE 8 1.000 -22.447 106.688 28.443 -99.200 -91.000 HIS 10 0.900 -24.040 104.537 34.149 -99.200 -91.000 TYR 14 0.840 -24.076 105.454 44.432 -99.200 -91.000 TRP 15 1.040 -19.226 97.376 44.368 -99.200 -91.000 TRP6 15 1.020 -17.912 95.468 43.929 -99.200 -91.000 PHE 22 1.000 -18.623 88.372 36.834 -99.200 -91.000 PHE 24 1.000 -8.113 93.372 34.519 -99.200 -91.000 HIS 31 0.900 -16.146 98.829 40.742 -99.200 -91.000 PHE 42 1.000 -22.360 88.356 24.491 -99.200 -91.000 PHE 61 1.000 -37.122 89.673 23.256 -99.200 -91.000 PHE 82 1.000 -45.873 84.916 23.039 -99.200 -91.000 PHE 83 1.000 -43.683 93.941 23.826 -99.200 -91.000 HIS 86 0.900 -47.097 99.874 28.952 -99.200 -91.000 TRP 88 1.040 -42.842 90.828 34.544 -99.200 -91.000 TRP6 88 1.020 -42.859 89.397 36.407 -99.200 -91.000 TRP 96 1.040 -50.512 81.899 32.353 -99.200 -91.000 TRP6 96 1.020 -49.251 79.917 32.540 -99.200 -91.000 PHE 118 1.000 -65.345 99.703 20.800 -99.200 -91.000 PHE 154 1.000 -31.794 88.475 26.037 -99.200 -91.000 HIS 160 0.900 -36.580 99.427 36.685 -99.200 -91.000 HIS 162 0.900 -36.990 93.379 42.189 -99.200 -91.000 PHE 176 1.000 -30.916 82.657 28.389 -99.200 -91.000 PHE 190 1.000 -27.570 79.727 30.009 -99.200 -91.000 TYR 205 0.840 -26.578 90.981 23.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1sB1 MET 8 HA 0.02 -0.05 0.11 -0.75 4.52 3.84 3i1sB1 MET 8 HB2 0.03 -0.40 0.13 -0.04 2.15 1.87 3i1sB1 MET 8 HB3 0.02 0.03 0.04 -0.04 2.03 2.08 3i1sB1 MET 8 HG2 0.01 0.02 -0.02 -0.04 2.63 2.61 3i1sB1 MET 8 HG3 0.02 0.07 -0.06 -0.04 2.56 2.55 3i1sB1 MET 8 HE3 0.02 -0.00 -0.01 -0.04 2.10 2.06 3i1sB1 LEU 9 H 0.04 -0.00 0.02 -0.55 8.37 7.88 3i1sB1 LEU 9 HA 0.08 0.27 0.74 -0.75 4.35 4.69 3i1sB1 LEU 9 HB2 0.07 -0.17 0.02 -0.04 1.64 1.53 3i1sB1 LEU 9 HB3 0.06 0.10 0.02 -0.04 1.64 1.78 3i1sB1 LEU 9 HG 0.05 -0.45 0.12 -0.04 1.64 1.31 3i1sB1 LEU 9 HD13 0.08 0.01 -0.32 -0.04 0.93 0.66 3i1sB1 LEU 9 HD23 0.04 0.02 0.05 -0.04 0.89 0.96 3i1sB1 LYS 10 H 0.04 0.08 0.06 -0.55 8.42 8.05 3i1sB1 LYS 10 HA 0.02 0.03 0.35 -0.75 4.32 3.96 3i1sB1 LYS 10 HB2 0.02 0.03 0.11 -0.04 1.87 1.99 3i1sB1 LYS 10 HB3 0.03 0.30 0.40 -0.04 1.79 2.47 3i1sB1 LYS 10 HG2 0.01 0.05 0.01 -0.04 1.46 1.48 3i1sB1 LYS 10 HG3 0.01 -0.08 0.11 -0.04 1.46 1.46 3i1sB1 LYS 10 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 3i1sB1 LYS 10 HD3 0.00 0.02 0.02 -0.04 1.68 1.68 3i1sB1 LYS 10 HE2 0.01 -0.03 0.06 -0.04 2.99 2.99 3i1sB1 LYS 10 HE3 0.01 -0.05 0.06 -0.04 2.99 2.97 3i1sB1 ALA 11 H 0.06 0.06 -0.36 -0.55 8.40 7.61 3i1sB1 ALA 11 HA 0.04 0.25 0.76 -0.75 4.34 4.64 3i1sB1 ALA 11 HB3 0.08 0.04 0.06 -0.04 1.41 1.55 3i1sB1 GLY 12 H 0.03 0.32 -0.41 -0.55 8.43 7.82 3i1sB1 GLY 12 HA2 0.07 0.11 0.51 -0.51 4.01 4.18 3i1sB1 GLY 12 HA3 0.01 0.06 0.32 -0.51 4.01 3.89 3i1sB1 VAL 13 H 0.04 0.19 -1.11 -0.55 8.24 6.82 3i1sB1 VAL 13 HA -0.15 0.21 0.79 -0.75 4.13 4.23 3i1sB1 VAL 13 HB -0.03 -0.02 0.18 -0.04 2.12 2.21 3i1sB1 VAL 13 HG13 -0.04 -0.01 -0.11 -0.04 0.97 0.77 3i1sB1 VAL 13 HG23 0.03 -0.04 -0.02 -0.04 0.95 0.88 3i1sB1 HIS 14 H 0.11 0.24 -0.11 -0.55 8.41 8.11 3i1sB1 HIS 14 HA 0.06 0.03 0.82 -0.75 4.63 4.78 3i1sB1 HIS 14 HB2 0.07 -0.12 0.12 -0.04 3.26 3.30 3i1sB1 HIS 14 HB3 0.05 0.14 0.18 -0.04 3.20 3.52 3i1sB1 HIS 14 HD2 0.04 0.02 0.09 -0.04 6.97 7.08 3i1sB1 HIS 14 HE1 0.10 -0.08 0.02 -0.04 7.75 7.75 3i1sB1 PHE 15 H 0.14 0.19 0.10 -0.55 8.34 8.22 3i1sB1 PHE 15 HA -0.13 0.11 0.28 -0.75 4.62 4.13 3i1sB1 PHE 15 HB2 -0.13 -0.12 0.14 -0.04 3.15 3.00 3i1sB1 PHE 15 HB3 -0.20 -0.02 -0.03 -0.04 3.06 2.78 3i1sB1 PHE 15 HD2 -0.10 0.01 0.04 -0.04 7.28 7.19 3i1sB1 PHE 15 HE2 -0.06 -0.01 0.00 -0.04 7.38 7.27 3i1sB1 PHE 15 HZ -0.06 0.01 -0.00 -0.04 7.32 7.23 3i1sB1 GLY 16 H 0.24 -0.07 -0.17 -0.55 8.43 7.88 3i1sB1 GLY 16 HA2 0.27 -0.04 0.18 -0.51 4.01 3.91 3i1sB1 GLY 16 HA3 0.10 0.08 0.33 -0.51 4.01 4.02 3i1sB1 HIS 17 H 0.55 -0.22 -0.33 -0.55 8.41 7.87 3i1sB1 HIS 17 HA 0.07 0.24 0.01 -0.75 4.63 4.19 3i1sB1 HIS 17 HB2 0.01 -0.19 0.13 -0.04 3.26 3.17 3i1sB1 HIS 17 HB3 0.06 0.04 -0.04 -0.04 3.20 3.22 3i1sB1 HIS 17 HD2 -0.10 0.02 -0.01 -0.04 6.97 6.85 3i1sB1 HIS 17 HE1 -0.03 -0.11 -0.07 -0.04 7.75 7.50 3i1sB1 GLN 18 H 0.03 0.02 0.05 -0.55 8.47 8.02 3i1sB1 GLN 18 HA -0.05 -0.13 0.39 -0.75 4.36 3.81 3i1sB1 GLN 18 HB2 -0.08 0.39 0.06 -0.04 2.15 2.49 3i1sB1 GLN 18 HB3 0.04 0.01 -0.08 -0.04 2.02 1.95 3i1sB1 GLN 18 HG2 -0.17 0.02 -0.05 -0.04 2.40 2.16 3i1sB1 GLN 18 HG3 -0.42 -0.08 -0.05 -0.04 2.39 1.80 3i1sB1 GLN 18 HE21 -0.23 -0.10 -0.08 -0.04 6.97 6.52 3i1sB1 GLN 18 HE22 -0.27 0.01 -0.06 -0.04 7.69 7.33 3i1sB1 THR 19 H 0.10 0.05 0.13 -0.55 8.28 8.01 3i1sB1 THR 19 HA 0.14 -0.12 0.68 -0.75 4.39 4.33 3i1sB1 THR 19 HB 0.00 0.09 0.38 -0.04 4.32 4.75 3i1sB1 THR 19 HG23 0.09 -0.09 0.24 -0.04 1.22 1.42 3i1sB1 ARG 20 H 0.18 0.14 0.15 -0.55 8.46 8.38 3i1sB1 ARG 20 HA 0.07 0.22 0.62 -0.75 4.34 4.50 3i1sB1 ARG 20 HB2 0.08 -0.01 0.08 -0.04 1.90 2.01 3i1sB1 ARG 20 HB3 0.05 0.05 0.17 -0.04 1.80 2.02 3i1sB1 ARG 20 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 3i1sB1 ARG 20 HG3 -0.02 0.02 0.02 -0.04 1.67 1.66 3i1sB1 ARG 20 HD2 -0.12 0.02 -0.04 -0.04 3.22 3.03 3i1sB1 ARG 20 HD3 -0.12 0.02 -0.01 -0.04 3.22 3.08 3i1sB1 TYR 21 H 0.44 -0.03 -0.47 -0.55 8.29 7.67 3i1sB1 TYR 21 HA 0.12 0.18 0.72 -0.75 4.56 4.83 3i1sB1 TYR 21 HB2 0.05 -0.10 -0.00 -0.04 3.06 2.97 3i1sB1 TYR 21 HB3 0.04 0.04 0.16 -0.04 2.98 3.17 3i1sB1 TYR 21 HD2 0.04 -0.10 -0.03 -0.04 7.15 7.02 3i1sB1 TYR 21 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 3i1sB1 TRP 22 H 0.63 -0.03 -0.80 -0.55 7.97 7.22 3i1sB1 TRP 22 HA 0.02 0.08 0.06 -0.75 4.62 4.04 3i1sB1 TRP 22 HB2 -0.13 0.06 0.15 -0.04 3.23 3.28 3i1sB1 TRP 22 HB3 0.05 0.34 0.11 -0.04 3.23 3.68 3i1sB1 TRP 22 HD1 0.02 -0.01 -0.26 -0.04 7.22 6.93 3i1sB1 TRP 22 HE1 0.01 -0.04 -0.13 -0.04 10.20 10.00 3i1sB1 TRP 22 HE3 -0.35 0.02 -0.02 -0.04 7.59 7.20 3i1sB1 TRP 22 HZ2 -0.01 -0.03 -0.07 -0.04 7.44 7.29 3i1sB1 TRP 22 HZ3 -0.17 -0.09 -0.07 -0.04 7.13 6.76 3i1sB1 TRP 22 HH2 -0.05 -0.03 0.03 -0.04 7.19 7.10 3i1sB1 ASN 23 H -0.37 0.36 0.18 -0.55 8.53 8.15 3i1sB1 ASN 23 HA -0.72 0.13 0.62 -0.75 4.76 4.04 3i1sB1 ASN 23 HB2 -0.20 0.17 -0.40 -0.04 2.88 2.40 3i1sB1 ASN 23 HB3 -0.25 -0.01 -0.41 -0.04 2.79 2.08 3i1sB1 ASN 23 HD21 -0.14 -0.12 -0.10 -0.04 7.03 6.62 3i1sB1 ASN 23 HD22 -0.14 0.42 -0.13 -0.04 7.74 7.86 3i1sB1 PRO 24 HA -1.24 0.09 0.41 -0.51 4.44 3.20 3i1sB1 PRO 24 HB2 -0.26 0.02 -0.00 -0.04 2.28 2.00 3i1sB1 PRO 24 HB3 -0.21 0.04 0.09 -0.04 2.02 1.90 3i1sB1 PRO 24 HG2 -0.23 0.05 0.04 -0.04 2.03 1.84 3i1sB1 PRO 24 HG3 -0.35 0.06 0.01 -0.04 2.03 1.71 3i1sB1 PRO 24 HD2 -0.41 0.09 0.14 -0.04 3.68 3.46 3i1sB1 PRO 24 HD3 -0.70 0.23 0.10 -0.04 3.65 3.24 3i1sB1 LYS 25 H -0.33 0.13 -0.36 -0.55 8.42 7.31 3i1sB1 LYS 25 HA -0.12 0.14 0.59 -0.75 4.32 4.18 3i1sB1 LYS 25 HB2 -0.11 -0.04 0.08 -0.04 1.87 1.77 3i1sB1 LYS 25 HB3 -0.05 0.04 0.13 -0.04 1.79 1.87 3i1sB1 LYS 25 HG2 -0.07 -0.01 -0.01 -0.04 1.46 1.33 3i1sB1 LYS 25 HG3 -0.09 0.07 -0.06 -0.04 1.46 1.34 3i1sB1 LYS 25 HD2 -0.20 -0.17 -0.11 -0.04 1.69 1.17 3i1sB1 LYS 25 HD3 -0.15 -0.01 -0.03 -0.04 1.68 1.46 3i1sB1 LYS 25 HE2 -0.08 0.01 -0.03 -0.04 2.99 2.85 3i1sB1 LYS 25 HE3 -0.09 0.04 -0.07 -0.04 2.99 2.82 3i1sB1 MET 26 H -0.16 -0.07 -0.00 -0.55 8.47 7.69 3i1sB1 MET 26 HA 0.07 0.07 0.62 -0.75 4.52 4.52 3i1sB1 MET 26 HB2 -0.03 -0.02 -0.81 -0.04 2.15 1.24 3i1sB1 MET 26 HB3 0.05 0.17 -0.21 -0.04 2.03 2.00 3i1sB1 MET 26 HG2 0.21 -0.02 -0.03 -0.04 2.63 2.74 3i1sB1 MET 26 HG3 0.54 -0.06 0.08 -0.04 2.56 3.08 3i1sB1 MET 26 HE3 0.21 0.05 0.11 -0.04 2.10 2.44 3i1sB1 LYS 27 H -0.06 0.01 0.13 -0.55 8.42 7.95 3i1sB1 LYS 27 HA 0.32 0.08 0.35 -0.75 4.32 4.32 3i1sB1 LYS 27 HB2 0.15 0.09 0.24 -0.04 1.87 2.31 3i1sB1 LYS 27 HB3 0.03 0.03 0.05 -0.04 1.79 1.85 3i1sB1 LYS 27 HG2 0.32 0.00 0.08 -0.04 1.46 1.82 3i1sB1 LYS 27 HG3 0.30 -0.02 0.06 -0.04 1.46 1.76 3i1sB1 LYS 27 HD2 0.06 -0.02 -0.06 -0.04 1.69 1.64 3i1sB1 LYS 27 HD3 0.07 0.08 -0.02 -0.04 1.68 1.76 3i1sB1 LYS 27 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 3i1sB1 LYS 27 HE3 0.07 -0.03 -0.00 -0.04 2.99 2.98 3i1sB1 PRO 28 HA -0.13 0.06 0.34 -0.51 4.44 4.20 3i1sB1 PRO 28 HB2 -1.24 0.01 -0.00 -0.04 2.28 1.01 3i1sB1 PRO 28 HB3 -0.18 0.03 0.03 -0.04 2.02 1.85 3i1sB1 PRO 28 HG2 -0.40 0.05 -0.04 -0.04 2.03 1.61 3i1sB1 PRO 28 HG3 -0.18 0.05 0.02 -0.04 2.03 1.87 3i1sB1 PRO 28 HD2 -0.56 -0.09 -0.36 -0.04 3.68 2.63 3i1sB1 PRO 28 HD3 -0.19 0.09 0.07 -0.04 3.65 3.59 3i1sB1 PHE 29 H -1.07 0.34 -0.18 -0.55 8.34 6.89 3i1sB1 PHE 29 HA 0.04 0.09 0.36 -0.75 4.62 4.35 3i1sB1 PHE 29 HB2 0.06 -0.00 0.02 -0.04 3.15 3.18 3i1sB1 PHE 29 HB3 0.03 -0.02 0.12 -0.04 3.06 3.14 3i1sB1 PHE 29 HD2 0.02 0.02 -0.01 -0.04 7.28 7.27 3i1sB1 PHE 29 HE2 -0.00 0.05 0.05 -0.04 7.38 7.43 3i1sB1 PHE 29 HZ -0.01 0.03 -0.04 -0.04 7.32 7.26 3i1sB1 ILE 30 H 0.07 0.42 -0.31 -0.55 8.25 7.87 3i1sB1 ILE 30 HA 0.21 0.01 0.85 -0.75 4.18 4.50 3i1sB1 ILE 30 HB 0.09 0.05 0.12 -0.04 1.89 2.11 3i1sB1 ILE 30 HG12 0.19 -0.07 -0.20 -0.04 1.49 1.38 3i1sB1 ILE 30 HG13 0.16 0.17 -0.10 -0.04 1.21 1.41 3i1sB1 ILE 30 HG23 0.28 -0.01 -0.16 -0.04 0.93 1.00 3i1sB1 ILE 30 HD13 0.07 -0.01 -0.07 -0.04 0.88 0.82 3i1sB1 PHE 31 H 0.29 0.16 0.06 -0.55 8.34 8.30 3i1sB1 PHE 31 HA 0.04 0.19 0.63 -0.75 4.62 4.72 3i1sB1 PHE 31 HB2 0.06 -0.03 0.05 -0.04 3.15 3.19 3i1sB1 PHE 31 HB3 0.05 -0.02 0.04 -0.04 3.06 3.08 3i1sB1 PHE 31 HD2 0.03 0.04 0.02 -0.04 7.28 7.32 3i1sB1 PHE 31 HE2 0.01 -0.01 0.02 -0.04 7.38 7.37 3i1sB1 PHE 31 HZ 0.01 -0.02 0.02 -0.04 7.32 7.30 3i1sB1 GLY 32 H 0.15 0.46 0.14 -0.55 8.43 8.64 3i1sB1 GLY 32 HA2 -0.10 0.16 0.79 -0.51 4.01 4.35 3i1sB1 GLY 32 HA3 0.02 -0.03 0.28 -0.51 4.01 3.78 3i1sB1 ALA 33 H -0.09 0.06 0.16 -0.55 8.40 7.99 3i1sB1 ALA 33 HA -0.18 0.31 0.61 -0.75 4.34 4.33 3i1sB1 ALA 33 HB3 -0.19 -0.00 -0.06 -0.04 1.41 1.12 3i1sB1 ARG 34 H -0.04 -0.02 0.04 -0.55 8.46 7.89 3i1sB1 ARG 34 HA -0.04 -0.02 0.39 -0.75 4.34 3.92 3i1sB1 ARG 34 HB2 -0.01 -0.02 0.12 -0.04 1.90 1.95 3i1sB1 ARG 34 HB3 -0.00 0.09 -0.01 -0.04 1.80 1.84 3i1sB1 ARG 34 HG2 -0.01 -0.10 0.11 -0.04 1.67 1.63 3i1sB1 ARG 34 HG3 -0.01 0.02 0.02 -0.04 1.67 1.67 3i1sB1 ARG 34 HD2 -0.00 0.05 -0.14 -0.04 3.22 3.09 3i1sB1 ARG 34 HD3 -0.00 0.08 -0.36 -0.04 3.22 2.90 3i1sB1 ASN 35 H -0.02 0.08 0.16 -0.55 8.53 8.21 3i1sB1 ASN 35 HA -0.01 -0.01 0.33 -0.75 4.76 4.32 3i1sB1 ASN 35 HB2 0.01 -0.04 -0.05 -0.04 2.88 2.76 3i1sB1 ASN 35 HB3 0.02 0.19 -0.11 -0.04 2.79 2.84 3i1sB1 ASN 35 HD21 0.04 -0.05 -0.01 -0.04 7.03 6.97 3i1sB1 ASN 35 HD22 0.05 0.05 -0.03 -0.04 7.74 7.77 3i1sB1 LYS 36 H -0.04 0.01 -0.10 -0.55 8.42 7.75 3i1sB1 LYS 36 HA -0.07 0.07 0.25 -0.75 4.32 3.82 3i1sB1 LYS 36 HB2 -0.02 -0.03 0.25 -0.04 1.87 2.02 3i1sB1 LYS 36 HB3 -0.04 -0.02 0.11 -0.04 1.79 1.80 3i1sB1 LYS 36 HG2 -0.01 -0.01 -0.06 -0.04 1.46 1.33 3i1sB1 LYS 36 HG3 -0.02 -0.19 -0.45 -0.04 1.46 0.76 3i1sB1 LYS 36 HD2 0.00 0.30 -0.21 -0.04 1.69 1.74 3i1sB1 LYS 36 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 3i1sB1 LYS 36 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.88 3i1sB1 LYS 36 HE3 -0.00 -0.04 -0.11 -0.04 2.99 2.80 3i1sB1 VAL 37 H -0.05 0.63 -0.66 -0.55 8.24 7.61 3i1sB1 VAL 37 HA -0.04 -0.11 0.71 -0.75 4.13 3.94 3i1sB1 VAL 37 HB 0.03 0.02 -0.22 -0.04 2.12 1.92 3i1sB1 VAL 37 HG13 0.05 0.01 -0.21 -0.04 0.97 0.78 3i1sB1 VAL 37 HG23 0.10 -0.01 -0.34 -0.04 0.95 0.66 3i1sB1 HIS 38 H 0.07 -0.01 0.02 -0.55 8.41 7.94 3i1sB1 HIS 38 HA -0.03 0.20 0.54 -0.75 4.63 4.59 3i1sB1 HIS 38 HB2 0.04 0.21 0.31 -0.04 3.26 3.78 3i1sB1 HIS 38 HB3 0.08 -0.03 -0.03 -0.04 3.20 3.18 3i1sB1 HIS 38 HD2 -0.09 0.08 -0.03 -0.04 6.97 6.89 3i1sB1 HIS 38 HE1 -1.26 -0.08 -0.06 -0.04 7.75 6.31 3i1sB1 ILE 39 H 0.13 0.50 0.29 -0.55 8.25 8.62 3i1sB1 ILE 39 HA 0.18 0.33 0.86 -0.75 4.18 4.80 3i1sB1 ILE 39 HB 0.07 0.06 -0.13 -0.04 1.89 1.85 3i1sB1 ILE 39 HG12 0.05 0.18 0.11 -0.04 1.49 1.79 3i1sB1 ILE 39 HG13 0.01 -0.06 -0.01 -0.04 1.21 1.12 3i1sB1 ILE 39 HG23 0.11 0.00 -0.10 -0.04 0.93 0.91 3i1sB1 ILE 39 HD13 0.22 -0.21 0.09 -0.04 0.88 0.94 3i1sB1 ILE 40 H 0.29 0.13 0.14 -0.55 8.25 8.26 3i1sB1 ILE 40 HA 0.21 0.17 0.44 -0.75 4.18 4.25 3i1sB1 ILE 40 HB 0.18 -0.08 -0.03 -0.04 1.89 1.92 3i1sB1 ILE 40 HG12 0.20 0.04 -0.02 -0.04 1.49 1.67 3i1sB1 ILE 40 HG13 0.34 -0.04 0.10 -0.04 1.21 1.58 3i1sB1 ILE 40 HG23 0.12 0.04 0.07 -0.04 0.93 1.11 3i1sB1 ILE 40 HD13 0.04 -0.01 -0.09 -0.04 0.88 0.78 3i1sB1 ASN 41 H 0.18 0.96 0.43 -0.55 8.53 9.55 3i1sB1 ASN 41 HA 0.15 0.03 0.83 -0.75 4.76 5.01 3i1sB1 ASN 41 HB2 0.09 0.08 0.09 -0.04 2.88 3.09 3i1sB1 ASN 41 HB3 0.06 0.02 0.22 -0.04 2.79 3.05 3i1sB1 ASN 41 HD21 -0.56 0.01 0.00 -0.04 7.03 6.44 3i1sB1 ASN 41 HD22 -0.46 0.10 0.00 -0.04 7.74 7.34 3i1sB1 LEU 42 H 0.11 0.27 0.06 -0.55 8.37 8.27 3i1sB1 LEU 42 HA 0.03 0.06 0.33 -0.75 4.35 4.03 3i1sB1 LEU 42 HB2 0.07 0.00 0.08 -0.04 1.64 1.74 3i1sB1 LEU 42 HB3 0.07 -0.02 0.07 -0.04 1.64 1.71 3i1sB1 LEU 42 HG 0.14 0.06 0.10 -0.04 1.64 1.89 3i1sB1 LEU 42 HD13 0.13 -0.00 0.02 -0.04 0.93 1.03 3i1sB1 LEU 42 HD23 0.28 -0.00 -0.06 -0.04 0.89 1.07 3i1sB1 GLU 43 H 0.01 0.11 -0.19 -0.55 8.60 7.98 3i1sB1 GLU 43 HA -0.02 0.09 0.46 -0.75 4.29 4.07 3i1sB1 GLU 43 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.12 3i1sB1 GLU 43 HB3 -0.06 0.03 0.18 -0.04 1.99 2.09 3i1sB1 GLU 43 HG2 -0.03 0.01 0.07 -0.04 2.34 2.35 3i1sB1 GLU 43 HG3 -0.04 0.04 0.07 -0.04 2.34 2.37 3i1sB1 LYS 44 H -0.05 0.35 0.17 -0.55 8.42 8.33 3i1sB1 LYS 44 HA -0.07 0.04 0.50 -0.75 4.32 4.04 3i1sB1 LYS 44 HB2 -0.05 0.29 0.01 -0.04 1.87 2.08 3i1sB1 LYS 44 HB3 -0.02 0.12 -0.25 -0.04 1.79 1.60 3i1sB1 LYS 44 HG2 0.02 0.01 -0.04 -0.04 1.46 1.42 3i1sB1 LYS 44 HG3 -0.03 -0.04 -0.12 -0.04 1.46 1.23 3i1sB1 LYS 44 HD2 -0.04 -0.07 0.13 -0.04 1.69 1.66 3i1sB1 LYS 44 HD3 -0.04 0.06 0.10 -0.04 1.68 1.76 3i1sB1 LYS 44 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 3i1sB1 LYS 44 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 3i1sB1 THR 45 H -0.04 0.37 0.16 -0.55 8.28 8.22 3i1sB1 THR 45 HA -0.10 0.08 0.49 -0.75 4.39 4.11 3i1sB1 THR 45 HB -0.03 -0.00 0.15 -0.04 4.32 4.40 3i1sB1 THR 45 HG23 0.04 0.01 0.07 -0.04 1.22 1.30 3i1sB1 VAL 46 H -0.15 -0.02 -0.36 -0.55 8.24 7.16 3i1sB1 VAL 46 HA -0.64 0.11 0.40 -0.75 4.13 3.24 3i1sB1 VAL 46 HB -0.05 0.08 0.04 -0.04 2.12 2.15 3i1sB1 VAL 46 HG13 -0.07 0.02 0.07 -0.04 0.97 0.95 3i1sB1 VAL 46 HG23 -0.10 0.02 -0.12 -0.04 0.95 0.72 3i1sB1 PRO 47 HA -0.20 0.06 0.76 -0.51 4.44 4.54 3i1sB1 PRO 47 HB2 -0.08 0.03 0.07 -0.04 2.28 2.27 3i1sB1 PRO 47 HB3 -0.09 0.05 0.11 -0.04 2.02 2.05 3i1sB1 PRO 47 HG2 -0.11 0.15 0.03 -0.04 2.03 2.07 3i1sB1 PRO 47 HG3 -0.08 0.04 0.07 -0.04 2.03 2.03 3i1sB1 PRO 47 HD2 -0.16 0.12 -0.07 -0.04 3.68 3.54 3i1sB1 PRO 47 HD3 -0.12 0.10 0.09 -0.04 3.65 3.67 3i1sB1 MET 48 H -0.29 0.37 -0.39 -0.55 8.47 7.60 3i1sB1 MET 48 HA -0.08 0.05 0.40 -0.75 4.52 4.14 3i1sB1 MET 48 HB2 -0.17 0.15 0.13 -0.04 2.15 2.22 3i1sB1 MET 48 HB3 -0.10 0.12 0.22 -0.04 2.03 2.22 3i1sB1 MET 48 HG2 -0.10 -0.06 0.06 -0.04 2.63 2.49 3i1sB1 MET 48 HG3 -0.12 0.57 0.15 -0.04 2.56 3.11 3i1sB1 MET 48 HE3 -0.52 0.01 0.03 -0.04 2.10 1.58 3i1sB1 PHE 49 H -0.63 0.14 -0.70 -0.55 8.34 6.61 3i1sB1 PHE 49 HA 0.07 0.19 0.57 -0.75 4.62 4.70 3i1sB1 PHE 49 HB2 0.15 -0.16 0.14 -0.04 3.15 3.23 3i1sB1 PHE 49 HB3 0.04 0.09 -0.05 -0.04 3.06 3.10 3i1sB1 PHE 49 HD2 0.02 -0.08 -0.20 -0.04 7.28 6.98 3i1sB1 PHE 49 HE2 0.05 -0.03 -0.05 -0.04 7.38 7.30 3i1sB1 PHE 49 HZ 0.13 -0.05 -0.02 -0.04 7.32 7.34 3i1sB1 ASN 50 H -0.21 0.06 -0.02 -0.55 8.53 7.82 3i1sB1 ASN 50 HA 0.10 0.10 0.56 -0.75 4.76 4.77 3i1sB1 ASN 50 HB2 -0.12 -0.10 0.37 -0.04 2.88 2.99 3i1sB1 ASN 50 HB3 -0.02 0.05 0.11 -0.04 2.79 2.88 3i1sB1 ASN 50 HD21 -0.00 0.02 -0.01 -0.04 7.03 7.00 3i1sB1 ASN 50 HD22 -0.07 -0.02 -0.10 -0.04 7.74 7.51 3i1sB1 GLU 51 H 0.03 0.44 -0.13 -0.55 8.60 8.39 3i1sB1 GLU 51 HA 0.04 0.15 0.56 -0.75 4.29 4.29 3i1sB1 GLU 51 HB2 0.04 -0.01 0.06 -0.04 2.09 2.14 3i1sB1 GLU 51 HB3 0.09 0.07 0.04 -0.04 1.99 2.15 3i1sB1 GLU 51 HG2 0.15 0.01 0.18 -0.04 2.34 2.64 3i1sB1 GLU 51 HG3 0.07 0.00 0.08 -0.04 2.34 2.45 3i1sB1 ALA 52 H 0.10 0.39 -0.99 -0.55 8.40 7.35 3i1sB1 ALA 52 HA -0.27 0.21 0.90 -0.75 4.34 4.43 3i1sB1 ALA 52 HB3 0.21 0.03 0.01 -0.04 1.41 1.61 3i1sB1 LEU 53 H 0.22 1.08 0.35 -0.55 8.37 9.47 3i1sB1 LEU 53 HA -0.03 0.02 0.46 -0.75 4.35 4.04 3i1sB1 LEU 53 HB2 0.22 -0.05 0.14 -0.04 1.64 1.91 3i1sB1 LEU 53 HB3 0.21 0.10 0.06 -0.04 1.64 1.98 3i1sB1 LEU 53 HG -0.06 0.00 0.15 -0.04 1.64 1.69 3i1sB1 LEU 53 HD13 -0.10 -0.02 0.04 -0.04 0.93 0.82 3i1sB1 LEU 53 HD23 -0.14 0.05 0.01 -0.04 0.89 0.77 3i1sB1 ALA 54 H 0.02 -0.03 -0.68 -0.55 8.40 7.17 3i1sB1 ALA 54 HA -0.03 0.23 0.82 -0.75 4.34 4.61 3i1sB1 ALA 54 HB3 0.01 0.06 0.05 -0.04 1.41 1.49 3i1sB1 GLU 55 H -0.07 0.06 -0.27 -0.55 8.60 7.78 3i1sB1 GLU 55 HA -0.03 0.18 0.69 -0.75 4.29 4.39 3i1sB1 GLU 55 HB2 -0.23 0.05 0.09 -0.04 2.09 1.96 3i1sB1 GLU 55 HB3 -0.06 0.01 0.03 -0.04 1.99 1.93 3i1sB1 GLU 55 HG2 0.04 0.27 0.01 -0.04 2.34 2.62 3i1sB1 GLU 55 HG3 0.04 -0.01 -0.01 -0.04 2.34 2.32 3i1sB1 LEU 56 H -0.17 0.99 0.22 -0.55 8.37 8.86 3i1sB1 LEU 56 HA -0.24 0.09 0.54 -0.75 4.35 3.98 3i1sB1 LEU 56 HB2 -0.81 0.08 0.08 -0.04 1.64 0.94 3i1sB1 LEU 56 HB3 -0.40 -0.02 0.02 -0.04 1.64 1.20 3i1sB1 LEU 56 HG -1.41 0.01 -0.08 -0.04 1.64 0.12 3i1sB1 LEU 56 HD13 -0.49 -0.01 -0.20 -0.04 0.93 0.19 3i1sB1 LEU 56 HD23 -0.64 -0.01 -0.07 -0.04 0.89 0.13 3i1sB1 ASN 57 H -0.13 0.10 -0.62 -0.55 8.53 7.33 3i1sB1 ASN 57 HA -0.11 0.10 0.39 -0.75 4.76 4.39 3i1sB1 ASN 57 HB2 -0.10 0.26 0.06 -0.04 2.88 3.06 3i1sB1 ASN 57 HB3 -0.06 0.06 -0.05 -0.04 2.79 2.70 3i1sB1 ASN 57 HD21 -0.06 0.20 0.03 -0.04 7.03 7.16 3i1sB1 ASN 57 HD22 -0.05 -0.04 0.06 -0.04 7.74 7.67 3i1sB1 LYS 58 H -0.07 -0.08 -1.28 -0.55 8.42 6.44 3i1sB1 LYS 58 HA -0.02 0.17 0.50 -0.75 4.32 4.22 3i1sB1 LYS 58 HB2 -0.01 0.07 0.14 -0.04 1.87 2.03 3i1sB1 LYS 58 HB3 -0.02 0.15 0.29 -0.04 1.79 2.17 3i1sB1 LYS 58 HG2 0.01 -0.01 -0.67 -0.04 1.46 0.75 3i1sB1 LYS 58 HG3 0.01 -0.03 -0.06 -0.04 1.46 1.34 3i1sB1 LYS 58 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 3i1sB1 LYS 58 HD3 0.03 0.14 0.07 -0.04 1.68 1.88 3i1sB1 LYS 58 HE2 0.04 -0.01 -0.12 -0.04 2.99 2.86 3i1sB1 LYS 58 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.92 3i1sB1 ILE 59 H -0.02 0.46 -0.03 -0.55 8.25 8.11 3i1sB1 ILE 59 HA 0.01 0.14 0.45 -0.75 4.18 4.03 3i1sB1 ILE 59 HB 0.03 0.01 -0.00 -0.04 1.89 1.89 3i1sB1 ILE 59 HG12 0.05 0.01 -0.04 -0.04 1.49 1.48 3i1sB1 ILE 59 HG13 -0.04 0.07 0.03 -0.04 1.21 1.23 3i1sB1 ILE 59 HG23 0.06 0.05 0.01 -0.04 0.93 1.00 3i1sB1 ILE 59 HD13 0.01 -0.03 -0.34 -0.04 0.88 0.48 3i1sB1 ALA 60 H -0.05 0.27 -0.63 -0.55 8.40 7.44 3i1sB1 ALA 60 HA -0.03 -0.03 0.67 -0.75 4.34 4.19 3i1sB1 ALA 60 HB3 -0.08 0.06 0.10 -0.04 1.41 1.45 3i1sB1 SER 61 H -0.02 0.34 -0.88 -0.55 8.46 7.35 3i1sB1 SER 61 HA -0.02 0.06 0.80 -0.75 4.49 4.59 3i1sB1 SER 61 HB2 -0.02 0.12 -0.18 -0.04 3.95 3.83 3i1sB1 SER 61 HB3 -0.01 0.09 0.12 -0.04 3.93 4.09 3i1sB1 ARG 62 H -0.00 0.02 -0.54 -0.55 8.46 7.39 3i1sB1 ARG 62 HA 0.01 0.14 0.72 -0.75 4.34 4.46 3i1sB1 ARG 62 HB2 0.02 0.06 -0.00 -0.04 1.90 1.94 3i1sB1 ARG 62 HB3 0.02 -0.04 0.10 -0.04 1.80 1.83 3i1sB1 ARG 62 HG2 0.01 0.02 -0.09 -0.04 1.67 1.57 3i1sB1 ARG 62 HG3 0.01 0.34 -0.22 -0.04 1.67 1.76 3i1sB1 ARG 62 HD2 0.02 -0.03 -0.16 -0.04 3.22 3.01 3i1sB1 ARG 62 HD3 0.02 -0.14 -0.17 -0.04 3.22 2.90 3i1sB1 LYS 63 H 0.00 -0.15 -0.18 -0.55 8.42 7.53 3i1sB1 LYS 63 HA 0.01 -0.02 0.35 -0.75 4.32 3.91 3i1sB1 LYS 63 HB2 0.02 0.05 -0.24 -0.04 1.87 1.65 3i1sB1 LYS 63 HB3 0.03 0.02 0.40 -0.04 1.79 2.20 3i1sB1 LYS 63 HG2 0.03 -0.03 -0.01 -0.04 1.46 1.41 3i1sB1 LYS 63 HG3 0.02 -0.01 0.02 -0.04 1.46 1.44 3i1sB1 LYS 63 HD2 0.01 0.01 -0.07 -0.04 1.69 1.61 3i1sB1 LYS 63 HD3 0.02 -0.01 -0.00 -0.04 1.68 1.65 3i1sB1 LYS 63 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 3i1sB1 LYS 63 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 3i1sB1 GLY 64 H 0.01 0.13 0.18 -0.55 8.43 8.21 3i1sB1 GLY 64 HA2 0.05 0.16 0.85 -0.51 4.01 4.56 3i1sB1 GLY 64 HA3 0.03 -0.00 0.14 -0.51 4.01 3.66 3i1sB1 LYS 65 H 0.08 0.20 0.04 -0.55 8.42 8.19 3i1sB1 LYS 65 HA 0.12 0.32 0.46 -0.75 4.32 4.47 3i1sB1 LYS 65 HB2 0.19 -0.07 0.04 -0.04 1.87 1.99 3i1sB1 LYS 65 HB3 0.46 0.04 -0.10 -0.04 1.79 2.16 3i1sB1 LYS 65 HG2 0.14 0.04 -0.07 -0.04 1.46 1.53 3i1sB1 LYS 65 HG3 0.09 -0.05 0.07 -0.04 1.46 1.53 3i1sB1 LYS 65 HD2 0.06 0.05 -0.07 -0.04 1.69 1.69 3i1sB1 LYS 65 HD3 0.02 -0.02 -0.20 -0.04 1.68 1.44 3i1sB1 LYS 65 HE2 0.41 -0.07 -0.17 -0.04 2.99 3.11 3i1sB1 LYS 65 HE3 0.23 -0.01 -0.10 -0.04 2.99 3.07 3i1sB1 ILE 66 H 0.09 0.25 0.32 -0.55 8.25 8.36 3i1sB1 ILE 66 HA 0.06 0.04 0.23 -0.75 4.18 3.76 3i1sB1 ILE 66 HB 0.23 -0.07 0.03 -0.04 1.89 2.04 3i1sB1 ILE 66 HG12 -0.00 0.13 0.08 -0.04 1.49 1.65 3i1sB1 ILE 66 HG13 -0.14 -0.04 -0.07 -0.04 1.21 0.91 3i1sB1 ILE 66 HG23 -0.30 -0.02 -0.36 -0.04 0.93 0.20 3i1sB1 ILE 66 HD13 -0.07 -0.02 -0.27 -0.04 0.88 0.49 3i1sB1 LEU 67 H 0.11 0.24 0.15 -0.55 8.37 8.31 3i1sB1 LEU 67 HA 0.26 0.40 0.95 -0.75 4.35 5.20 3i1sB1 LEU 67 HB2 0.12 -0.02 0.45 -0.04 1.64 2.15 3i1sB1 LEU 67 HB3 0.16 -0.05 0.10 -0.04 1.64 1.82 3i1sB1 LEU 67 HG 0.10 0.08 0.14 -0.04 1.64 1.92 3i1sB1 LEU 67 HD13 0.13 -0.03 0.01 -0.04 0.93 1.00 3i1sB1 LEU 67 HD23 0.13 0.03 0.00 -0.04 0.89 1.01 3i1sB1 PHE 68 H 0.53 0.32 -0.16 -0.55 8.34 8.47 3i1sB1 PHE 68 HA 0.22 0.09 0.67 -0.75 4.62 4.84 3i1sB1 PHE 68 HB2 0.28 -0.07 0.01 -0.04 3.15 3.32 3i1sB1 PHE 68 HB3 0.22 0.01 -0.05 -0.04 3.06 3.20 3i1sB1 PHE 68 HD2 0.09 0.02 -0.16 -0.04 7.28 7.20 3i1sB1 PHE 68 HE2 -0.07 -0.01 -0.08 -0.04 7.38 7.18 3i1sB1 PHE 68 HZ -0.20 0.02 -0.09 -0.04 7.32 7.01 3i1sB1 VAL 69 H 0.16 0.33 0.31 -0.55 8.24 8.49 3i1sB1 VAL 69 HA 0.20 0.22 0.97 -0.75 4.13 4.76 3i1sB1 VAL 69 HB -0.04 -0.13 0.15 -0.04 2.12 2.05 3i1sB1 VAL 69 HG13 -0.15 -0.04 0.03 -0.04 0.97 0.77 3i1sB1 VAL 69 HG23 0.05 0.18 -0.21 -0.04 0.95 0.93 3i1sB1 GLY 70 H 0.15 0.30 0.03 -0.55 8.43 8.36 3i1sB1 GLY 70 HA2 0.05 -0.20 0.49 -0.51 4.01 3.84 3i1sB1 GLY 70 HA3 0.09 0.13 0.58 -0.51 4.01 4.30 3i1sB1 THR 71 H 0.08 0.02 0.15 -0.55 8.28 7.99 3i1sB1 THR 71 HA 0.10 0.56 0.53 -0.75 4.39 4.83 3i1sB1 THR 71 HB 0.24 -0.11 0.05 -0.04 4.32 4.46 3i1sB1 THR 71 HG23 0.15 0.01 -0.09 -0.04 1.22 1.24 3i1sB1 LYS 72 H -0.09 -0.05 -0.09 -0.55 8.42 7.64 3i1sB1 LYS 72 HA -0.14 0.02 0.35 -0.75 4.32 3.79 3i1sB1 LYS 72 HB2 -0.04 -0.09 0.13 -0.04 1.87 1.83 3i1sB1 LYS 72 HB3 -0.07 -0.07 0.12 -0.04 1.79 1.73 3i1sB1 LYS 72 HG2 -0.13 -0.07 0.13 -0.04 1.46 1.35 3i1sB1 LYS 72 HG3 -0.08 0.22 0.10 -0.04 1.46 1.66 3i1sB1 LYS 72 HD2 -0.60 0.02 0.08 -0.04 1.69 1.14 3i1sB1 LYS 72 HD3 -0.42 -0.03 0.07 -0.04 1.68 1.26 3i1sB1 LYS 72 HE2 -0.10 -0.01 -0.03 -0.04 2.99 2.81 3i1sB1 LYS 72 HE3 -0.13 -0.05 0.06 -0.04 2.99 2.83 3i1sB1 ARG 73 H -0.02 0.12 0.21 -0.55 8.46 8.22 3i1sB1 ARG 73 HA -0.02 0.17 0.41 -0.75 4.34 4.15 3i1sB1 ARG 73 HB2 0.00 0.06 0.13 -0.04 1.90 2.05 3i1sB1 ARG 73 HB3 0.01 0.04 0.19 -0.04 1.80 2.00 3i1sB1 ARG 73 HG2 -0.00 -0.03 0.09 -0.04 1.67 1.69 3i1sB1 ARG 73 HG3 -0.01 -0.07 -0.09 -0.04 1.67 1.47 3i1sB1 ARG 73 HD2 0.00 0.04 -0.04 -0.04 3.22 3.19 3i1sB1 ARG 73 HD3 0.01 0.05 0.03 -0.04 3.22 3.26 3i1sB1 ALA 74 H -0.02 -0.07 -0.47 -0.55 8.40 7.30 3i1sB1 ALA 74 HA -0.00 0.14 0.55 -0.75 4.34 4.27 3i1sB1 ALA 74 HB3 -0.00 -0.04 0.10 -0.04 1.41 1.43 3i1sB1 ALA 75 H -0.00 0.02 -0.01 -0.55 8.40 7.85 3i1sB1 ALA 75 HA 0.01 0.01 0.29 -0.75 4.34 3.90 3i1sB1 ALA 75 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 3i1sB1 SER 76 H 0.00 0.22 -1.12 -0.55 8.46 7.01 3i1sB1 SER 76 HA 0.04 0.18 0.23 -0.75 4.49 4.19 3i1sB1 SER 76 HB2 -0.02 0.09 -0.06 -0.04 3.95 3.92 3i1sB1 SER 76 HB3 -0.02 -0.03 0.17 -0.04 3.93 4.01 3i1sB1 GLU 77 H -0.01 0.25 0.08 -0.55 8.60 8.38 3i1sB1 GLU 77 HA -0.02 0.08 0.48 -0.75 4.29 4.08 3i1sB1 GLU 77 HB2 0.00 0.03 0.14 -0.04 2.09 2.23 3i1sB1 GLU 77 HB3 -0.01 0.03 0.07 -0.04 1.99 2.04 3i1sB1 GLU 77 HG2 -0.04 -0.02 0.03 -0.04 2.34 2.28 3i1sB1 GLU 77 HG3 -0.01 0.01 0.13 -0.04 2.34 2.42 3i1sB1 ALA 78 H -0.02 0.13 -0.75 -0.55 8.40 7.21 3i1sB1 ALA 78 HA -0.06 0.11 0.55 -0.75 4.34 4.19 3i1sB1 ALA 78 HB3 -0.01 -0.02 -0.01 -0.04 1.41 1.34 3i1sB1 VAL 79 H -0.05 0.47 -0.39 -0.55 8.24 7.71 3i1sB1 VAL 79 HA 0.03 0.06 0.66 -0.75 4.13 4.12 3i1sB1 VAL 79 HB 0.09 0.29 0.14 -0.04 2.12 2.60 3i1sB1 VAL 79 HG13 0.10 0.11 -0.12 -0.04 0.97 1.02 3i1sB1 VAL 79 HG23 0.27 -0.04 -0.10 -0.04 0.95 1.04 3i1sB1 LYS 80 H -0.34 0.14 -0.13 -0.55 8.42 7.53 3i1sB1 LYS 80 HA -0.76 0.06 0.71 -0.75 4.32 3.57 3i1sB1 LYS 80 HB2 -0.81 0.08 -0.01 -0.04 1.87 1.09 3i1sB1 LYS 80 HB3 -2.63 -0.02 0.02 -0.04 1.79 -0.88 3i1sB1 LYS 80 HG2 -0.35 -0.01 0.16 -0.04 1.46 1.22 3i1sB1 LYS 80 HG3 -0.28 0.04 0.13 -0.04 1.46 1.30 3i1sB1 LYS 80 HD2 -0.09 0.05 0.01 -0.04 1.69 1.62 3i1sB1 LYS 80 HD3 -0.07 -0.04 0.01 -0.04 1.68 1.55 3i1sB1 LYS 80 HE2 0.02 -0.08 0.07 -0.04 2.99 2.95 3i1sB1 LYS 80 HE3 -0.02 0.03 0.08 -0.04 2.99 3.05 3i1sB1 ASP 81 H -0.23 0.32 0.08 -0.55 8.40 8.02 3i1sB1 ASP 81 HA -0.13 0.04 0.39 -0.75 4.63 4.17 3i1sB1 ASP 81 HB2 -0.08 0.04 -0.01 -0.04 2.71 2.61 3i1sB1 ASP 81 HB3 -0.09 0.08 0.14 -0.04 2.70 2.79 3i1sB1 ALA 82 H -0.15 -0.07 -0.23 -0.55 8.40 7.40 3i1sB1 ALA 82 HA -0.13 0.27 0.88 -0.75 4.34 4.60 3i1sB1 ALA 82 HB3 -0.09 -0.01 -0.01 -0.04 1.41 1.26 3i1sB1 ALA 83 H -0.24 -0.07 -0.18 -0.55 8.40 7.36 3i1sB1 ALA 83 HA -0.37 -0.02 0.44 -0.75 4.34 3.64 3i1sB1 ALA 83 HB3 -1.04 0.02 0.13 -0.04 1.41 0.48 3i1sB1 LEU 84 H -0.46 0.39 0.04 -0.55 8.37 7.80 3i1sB1 LEU 84 HA -0.26 -0.03 0.49 -0.75 4.35 3.79 3i1sB1 LEU 84 HB2 -0.35 -0.14 0.07 -0.04 1.64 1.17 3i1sB1 LEU 84 HB3 -0.36 0.10 -0.05 -0.04 1.64 1.29 3i1sB1 LEU 84 HG -0.12 0.10 -0.10 -0.04 1.64 1.47 3i1sB1 LEU 84 HD13 -0.02 0.00 -0.10 -0.04 0.93 0.77 3i1sB1 LEU 84 HD23 -0.06 -0.04 -0.06 -0.04 0.89 0.69 3i1sB1 SER 85 H -0.20 0.14 0.14 -0.55 8.46 8.00 3i1sB1 SER 85 HA -0.11 0.01 0.43 -0.75 4.49 4.07 3i1sB1 SER 85 HB2 -0.09 -0.10 0.03 -0.04 3.95 3.74 3i1sB1 SER 85 HB3 -0.13 0.21 -0.20 -0.04 3.93 3.77 3i1sB1 CYS 86 H -0.14 0.21 0.13 -0.55 8.50 8.15 3i1sB1 CYS 86 HA -0.08 0.11 0.45 -0.75 4.58 4.30 3i1sB1 CYS 86 HB2 -0.08 0.00 -0.06 -0.04 2.97 2.80 3i1sB1 CYS 86 HB3 -0.06 0.04 0.05 -0.04 2.97 2.96 3i1sB1 ASP 87 H -0.07 0.17 0.06 -0.55 8.40 8.01 3i1sB1 ASP 87 HA -0.20 0.23 0.91 -0.75 4.63 4.82 3i1sB1 ASP 87 HB2 -0.04 -0.01 0.09 -0.04 2.71 2.71 3i1sB1 ASP 87 HB3 -0.02 -0.02 0.18 -0.04 2.70 2.80 3i1sB1 GLN 88 H -0.41 0.38 -0.09 -0.55 8.47 7.80 3i1sB1 GLN 88 HA -0.07 0.06 0.58 -0.75 4.36 4.18 3i1sB1 GLN 88 HB2 0.20 0.03 0.03 -0.04 2.15 2.37 3i1sB1 GLN 88 HB3 0.12 -0.20 0.15 -0.04 2.02 2.05 3i1sB1 GLN 88 HG2 0.12 -0.00 -0.15 -0.04 2.40 2.33 3i1sB1 GLN 88 HG3 -0.08 -0.19 -0.68 -0.04 2.39 1.40 3i1sB1 GLN 88 HE21 -0.59 -0.09 -0.61 -0.04 6.97 5.64 3i1sB1 GLN 88 HE22 -0.46 -0.07 -0.23 -0.04 7.69 6.88 3i1sB1 PHE 89 H 0.26 0.88 0.18 -0.55 8.34 9.11 3i1sB1 PHE 89 HA 0.12 -0.05 0.71 -0.75 4.62 4.64 3i1sB1 PHE 89 HB2 0.04 -0.03 0.02 -0.04 3.15 3.14 3i1sB1 PHE 89 HB3 -0.00 0.13 -0.13 -0.04 3.06 3.01 3i1sB1 PHE 89 HD2 0.02 -0.11 -0.40 -0.04 7.28 6.75 3i1sB1 PHE 89 HE2 0.01 -0.06 -0.36 -0.04 7.38 6.93 3i1sB1 PHE 89 HZ 0.01 0.13 -0.29 -0.04 7.32 7.13 3i1sB1 PHE 90 H 0.41 -0.04 0.19 -0.55 8.34 8.35 3i1sB1 PHE 90 HA 0.30 0.08 0.70 -0.75 4.62 4.95 3i1sB1 PHE 90 HB2 0.16 0.01 -0.05 -0.04 3.15 3.23 3i1sB1 PHE 90 HB3 -0.06 -0.03 -0.01 -0.04 3.06 2.92 3i1sB1 PHE 90 HD2 0.03 0.06 -0.18 -0.04 7.28 7.16 3i1sB1 PHE 90 HE2 0.04 0.03 -0.01 -0.04 7.38 7.39 3i1sB1 PHE 90 HZ 0.05 0.07 0.01 -0.04 7.32 7.41 3i1sB1 VAL 91 H 0.35 0.54 0.22 -0.55 8.24 8.80 3i1sB1 VAL 91 HA -0.22 0.07 0.37 -0.75 4.13 3.59 3i1sB1 VAL 91 HB 0.34 -0.13 0.09 -0.04 2.12 2.38 3i1sB1 VAL 91 HG13 0.10 0.01 0.02 -0.04 0.97 1.06 3i1sB1 VAL 91 HG23 0.17 0.08 -0.16 -0.04 0.95 1.00 3i1sB1 ASN 92 H 0.16 0.09 0.14 -0.55 8.53 8.38 3i1sB1 ASN 92 HA 0.21 0.30 0.85 -0.75 4.76 5.37 3i1sB1 ASN 92 HB2 0.11 -0.10 0.05 -0.04 2.88 2.89 3i1sB1 ASN 92 HB3 0.39 0.03 -0.04 -0.04 2.79 3.13 3i1sB1 ASN 92 HD21 0.41 0.06 -0.02 -0.04 7.03 7.44 3i1sB1 ASN 92 HD22 0.94 -0.03 -0.06 -0.04 7.74 8.55 3i1sB1 HIS 93 H 0.23 0.05 0.12 -0.55 8.41 8.26 3i1sB1 HIS 93 HA 0.10 0.10 0.48 -0.75 4.63 4.55 3i1sB1 HIS 93 HB2 0.04 0.25 -0.01 -0.04 3.26 3.50 3i1sB1 HIS 93 HB3 0.05 -0.08 0.02 -0.04 3.20 3.15 3i1sB1 HIS 93 HD2 0.06 -0.05 -0.00 -0.04 6.97 6.93 3i1sB1 HIS 93 HE1 0.07 0.01 -0.02 -0.04 7.75 7.77 3i1sB1 ARG 94 H 0.24 0.10 0.08 -0.55 8.46 8.32 3i1sB1 ARG 94 HA 0.19 -0.03 0.37 -0.75 4.34 4.12 3i1sB1 ARG 94 HB2 0.10 0.01 0.06 -0.04 1.90 2.03 3i1sB1 ARG 94 HB3 0.12 0.03 0.02 -0.04 1.80 1.93 3i1sB1 ARG 94 HG2 0.17 -0.05 0.13 -0.04 1.67 1.88 3i1sB1 ARG 94 HG3 0.10 0.03 0.04 -0.04 1.67 1.80 3i1sB1 ARG 94 HD2 0.11 0.02 0.03 -0.04 3.22 3.34 3i1sB1 ARG 94 HD3 0.14 -0.02 0.03 -0.04 3.22 3.33 3i1sB1 TRP 95 H 0.35 0.04 0.19 -0.55 7.97 7.99 3i1sB1 TRP 95 HA 0.04 0.08 0.40 -0.75 4.62 4.39 3i1sB1 TRP 95 HB2 0.07 -0.01 0.13 -0.04 3.23 3.37 3i1sB1 TRP 95 HB3 0.04 -0.09 0.08 -0.04 3.23 3.21 3i1sB1 TRP 95 HD1 0.04 0.06 0.00 -0.04 7.22 7.28 3i1sB1 TRP 95 HE1 0.01 0.11 -0.05 -0.04 10.20 10.23 3i1sB1 TRP 95 HE3 -0.01 -0.07 -0.26 -0.04 7.59 7.21 3i1sB1 TRP 95 HZ2 -0.01 0.09 -0.05 -0.04 7.44 7.43 3i1sB1 TRP 95 HZ3 -0.03 -0.09 -0.22 -0.04 7.13 6.76 3i1sB1 TRP 95 HH2 -0.01 -0.02 -0.05 -0.04 7.19 7.07 3i1sB1 LEU 96 H -0.45 0.13 0.14 -0.55 8.37 7.65 3i1sB1 LEU 96 HA -0.12 0.05 0.36 -0.75 4.35 3.88 3i1sB1 LEU 96 HB2 -0.44 -0.06 0.04 -0.04 1.64 1.13 3i1sB1 LEU 96 HB3 -0.22 0.09 -0.05 -0.04 1.64 1.42 3i1sB1 LEU 96 HG -0.16 0.04 0.03 -0.04 1.64 1.50 3i1sB1 LEU 96 HD13 -0.13 0.01 -0.04 -0.04 0.93 0.73 3i1sB1 LEU 96 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.77 3i1sB1 GLY 97 H -0.08 0.14 0.13 -0.55 8.43 8.07 3i1sB1 GLY 97 HA2 0.01 0.02 0.54 -0.51 4.01 4.07 3i1sB1 GLY 97 HA3 -0.01 0.07 0.30 -0.51 4.01 3.85 3i1sB1 GLY 98 H 0.02 0.14 0.10 -0.55 8.43 8.15 3i1sB1 GLY 98 HA2 0.03 -0.01 0.23 -0.51 4.01 3.75 3i1sB1 GLY 98 HA3 -0.02 0.14 0.26 -0.51 4.01 3.88 3i1sB1 MET 99 H -0.52 0.25 -0.44 -0.55 8.47 7.21 3i1sB1 MET 99 HA -0.18 0.09 0.10 -0.75 4.52 3.77 3i1sB1 MET 99 HB2 -0.74 0.01 -0.08 -0.04 2.15 1.30 3i1sB1 MET 99 HB3 -1.10 -0.02 -0.03 -0.04 2.03 0.84 3i1sB1 MET 99 HG2 -0.27 0.04 -0.12 -0.04 2.63 2.23 3i1sB1 MET 99 HG3 -0.27 -0.01 0.01 -0.04 2.56 2.25 3i1sB1 MET 99 HE3 -0.29 -0.05 -0.05 -0.04 2.10 1.66 3i1sB1 LEU 100 H -0.00 -0.07 -0.41 -0.55 8.37 7.34 3i1sB1 LEU 100 HA 0.06 0.28 0.93 -0.75 4.35 4.86 3i1sB1 LEU 100 HB2 0.17 -0.16 0.08 -0.04 1.64 1.69 3i1sB1 LEU 100 HB3 0.10 0.11 -0.06 -0.04 1.64 1.75 3i1sB1 LEU 100 HG -0.05 0.11 -0.03 -0.04 1.64 1.63 3i1sB1 LEU 100 HD13 0.34 -0.04 -0.18 -0.04 0.93 1.01 3i1sB1 LEU 100 HD23 0.14 0.02 -0.09 -0.04 0.89 0.92 3i1sB1 THR 101 H 0.14 0.03 -0.01 -0.55 8.28 7.90 3i1sB1 THR 101 HA 0.15 0.15 0.22 -0.75 4.39 4.16 3i1sB1 THR 101 HB 0.08 0.08 0.17 -0.04 4.32 4.61 3i1sB1 THR 101 HG23 0.12 -0.01 0.09 -0.04 1.22 1.38 3i1sB1 ASN 102 H 0.18 0.06 -1.26 -0.55 8.53 6.97 3i1sB1 ASN 102 HA 0.01 0.13 0.66 -0.75 4.76 4.81 3i1sB1 ASN 102 HB2 0.03 -0.00 -0.32 -0.04 2.88 2.54 3i1sB1 ASN 102 HB3 0.02 0.28 -0.08 -0.04 2.79 2.97 3i1sB1 ASN 102 HD21 -0.02 -0.01 -0.03 -0.04 7.03 6.93 3i1sB1 ASN 102 HD22 -0.01 0.02 -0.08 -0.04 7.74 7.63 3i1sB1 TRP 103 H 0.37 0.80 0.09 -0.55 7.97 8.68 3i1sB1 TRP 103 HA -0.07 -0.07 0.17 -0.75 4.62 3.89 3i1sB1 TRP 103 HB2 -0.08 0.11 0.28 -0.04 3.23 3.50 3i1sB1 TRP 103 HB3 -0.05 0.10 0.30 -0.04 3.23 3.53 3i1sB1 TRP 103 HD1 -0.07 -0.16 0.15 -0.04 7.22 7.10 3i1sB1 TRP 103 HE1 -0.06 -0.04 -0.02 -0.04 10.20 10.03 3i1sB1 TRP 103 HE3 -0.01 0.25 0.08 -0.04 7.59 7.87 3i1sB1 TRP 103 HZ2 -0.04 -0.00 -0.18 -0.04 7.44 7.18 3i1sB1 TRP 103 HZ3 0.00 0.02 -0.07 -0.04 7.13 7.03 3i1sB1 TRP 103 HH2 -0.01 0.01 -0.10 -0.04 7.19 7.05 3i1sB1 LYS 104 H -0.26 0.15 -0.89 -0.55 8.42 6.86 3i1sB1 LYS 104 HA -0.53 0.09 0.60 -0.75 4.32 3.72 3i1sB1 LYS 104 HB2 -0.20 0.05 -0.03 -0.04 1.87 1.65 3i1sB1 LYS 104 HB3 -0.25 0.01 0.09 -0.04 1.79 1.60 3i1sB1 LYS 104 HG2 -0.29 0.03 -0.02 -0.04 1.46 1.14 3i1sB1 LYS 104 HG3 -0.66 0.02 -0.03 -0.04 1.46 0.74 3i1sB1 LYS 104 HD2 -0.50 -0.17 -0.18 -0.04 1.69 0.80 3i1sB1 LYS 104 HD3 -0.19 0.04 -0.14 -0.04 1.68 1.35 3i1sB1 LYS 104 HE2 -0.21 0.02 -0.06 -0.04 2.99 2.70 3i1sB1 LYS 104 HE3 -0.54 0.02 -0.08 -0.04 2.99 2.34 3i1sB1 THR 105 H -0.08 0.56 0.08 -0.55 8.28 8.29 3i1sB1 THR 105 HA -0.07 0.17 0.82 -0.75 4.39 4.56 3i1sB1 THR 105 HB -0.03 0.06 -0.02 -0.04 4.32 4.29 3i1sB1 THR 105 HG23 -0.03 -0.01 0.06 -0.04 1.22 1.20 3i1sB1 VAL 106 H 0.02 -0.04 -0.13 -0.55 8.24 7.53 3i1sB1 VAL 106 HA -0.00 0.18 0.75 -0.75 4.13 4.31 3i1sB1 VAL 106 HB 0.22 0.06 0.23 -0.04 2.12 2.59 3i1sB1 VAL 106 HG13 -0.03 0.00 -0.06 -0.04 0.97 0.84 3i1sB1 VAL 106 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.73 3i1sB1 ARG 107 H 0.11 0.71 0.18 -0.55 8.46 8.91 3i1sB1 ARG 107 HA 0.10 0.06 0.33 -0.75 4.34 4.07 3i1sB1 ARG 107 HB2 0.13 -0.02 0.14 -0.04 1.90 2.12 3i1sB1 ARG 107 HB3 0.49 0.08 0.18 -0.04 1.80 2.50 3i1sB1 ARG 107 HG2 -0.25 0.36 0.20 -0.04 1.67 1.95 3i1sB1 ARG 107 HG3 -0.07 -0.04 -0.27 -0.04 1.67 1.25 3i1sB1 ARG 107 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 3i1sB1 ARG 107 HD3 -0.04 0.02 -0.02 -0.04 3.22 3.14 3i1sB1 GLN 108 H -0.02 0.12 -0.90 -0.55 8.47 7.12 3i1sB1 GLN 108 HA -0.03 0.09 0.48 -0.75 4.36 4.14 3i1sB1 GLN 108 HB2 -0.03 -0.01 0.04 -0.04 2.15 2.11 3i1sB1 GLN 108 HB3 -0.05 0.09 -0.03 -0.04 2.02 1.99 3i1sB1 GLN 108 HG2 -0.02 0.07 -0.19 -0.04 2.40 2.22 3i1sB1 GLN 108 HG3 -0.02 -0.06 -0.31 -0.04 2.39 1.96 3i1sB1 GLN 108 HE21 -0.03 -0.08 0.03 -0.04 6.97 6.86 3i1sB1 GLN 108 HE22 -0.02 -0.04 0.02 -0.04 7.69 7.60 3i1sB1 SER 109 H -0.01 0.67 -0.21 -0.55 8.46 8.37 3i1sB1 SER 109 HA -0.01 0.05 0.74 -0.75 4.49 4.52 3i1sB1 SER 109 HB2 -0.02 0.18 0.10 -0.04 3.95 4.17 3i1sB1 SER 109 HB3 -0.02 -0.02 0.11 -0.04 3.93 3.96 3i1sB1 ILE 110 H 0.01 0.25 -0.47 -0.55 8.25 7.49 3i1sB1 ILE 110 HA -0.01 0.17 0.76 -0.75 4.18 4.35 3i1sB1 ILE 110 HB 0.03 0.18 0.15 -0.04 1.89 2.21 3i1sB1 ILE 110 HG12 -0.00 0.04 -0.04 -0.04 1.49 1.44 3i1sB1 ILE 110 HG13 0.04 -0.08 -0.02 -0.04 1.21 1.11 3i1sB1 ILE 110 HG23 0.00 0.02 0.07 -0.04 0.93 0.98 3i1sB1 ILE 110 HD13 0.04 0.02 0.07 -0.04 0.88 0.97 3i1sB1 LYS 111 H -0.00 0.37 -0.17 -0.55 8.42 8.06 3i1sB1 LYS 111 HA -0.00 0.10 0.64 -0.75 4.32 4.30 3i1sB1 LYS 111 HB2 -0.01 0.06 0.13 -0.04 1.87 2.00 3i1sB1 LYS 111 HB3 -0.01 0.20 0.12 -0.04 1.79 2.06 3i1sB1 LYS 111 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 3i1sB1 LYS 111 HG3 -0.01 0.02 0.01 -0.04 1.46 1.43 3i1sB1 LYS 111 HD2 -0.01 0.03 -0.11 -0.04 1.69 1.56 3i1sB1 LYS 111 HD3 -0.01 -0.03 -0.56 -0.04 1.68 1.04 3i1sB1 LYS 111 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 3i1sB1 LYS 111 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 3i1sB1 ARG 112 H -0.01 0.23 -0.19 -0.55 8.46 7.93 3i1sB1 ARG 112 HA -0.01 0.09 0.49 -0.75 4.34 4.16 3i1sB1 ARG 112 HB2 -0.01 0.04 0.11 -0.04 1.90 2.00 3i1sB1 ARG 112 HB3 -0.01 0.04 0.09 -0.04 1.80 1.88 3i1sB1 ARG 112 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.63 3i1sB1 ARG 112 HG3 -0.00 0.00 0.05 -0.04 1.67 1.67 3i1sB1 ARG 112 HD2 -0.00 0.00 0.07 -0.04 3.22 3.25 3i1sB1 ARG 112 HD3 -0.00 -0.00 0.03 -0.04 3.22 3.20 3i1sB1 LEU 113 H -0.01 -0.00 -1.16 -0.55 8.37 6.65 3i1sB1 LEU 113 HA -0.01 0.15 0.83 -0.75 4.35 4.56 3i1sB1 LEU 113 HB2 -0.01 0.09 -0.01 -0.04 1.64 1.67 3i1sB1 LEU 113 HB3 -0.01 0.05 0.10 -0.04 1.64 1.74 3i1sB1 LEU 113 HG -0.01 -0.05 -0.08 -0.04 1.64 1.46 3i1sB1 LEU 113 HD13 -0.01 -0.04 0.07 -0.04 0.93 0.91 3i1sB1 LEU 113 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 3i1sB1 LYS 114 H -0.01 0.24 -0.14 -0.55 8.42 7.96 3i1sB1 LYS 114 HA -0.01 0.10 0.78 -0.75 4.32 4.44 3i1sB1 LYS 114 HB2 -0.00 0.06 0.23 -0.04 1.87 2.12 3i1sB1 LYS 114 HB3 -0.00 -0.04 0.23 -0.04 1.79 1.94 3i1sB1 LYS 114 HG2 0.00 -0.05 0.01 -0.04 1.46 1.39 3i1sB1 LYS 114 HG3 0.00 0.17 0.03 -0.04 1.46 1.62 3i1sB1 LYS 114 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 3i1sB1 LYS 114 HD3 0.01 -0.03 0.02 -0.04 1.68 1.64 3i1sB1 LYS 114 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.88 3i1sB1 LYS 114 HE3 0.01 -0.04 -0.20 -0.04 2.99 2.73 3i1sB1 ASP 115 H -0.02 0.14 -0.49 -0.55 8.40 7.48 3i1sB1 ASP 115 HA -0.02 0.19 0.79 -0.75 4.63 4.83 3i1sB1 ASP 115 HB2 -0.02 -0.04 0.13 -0.04 2.71 2.74 3i1sB1 ASP 115 HB3 -0.01 0.08 0.03 -0.04 2.70 2.76 3i1sB1 LEU 116 H -0.03 0.26 -0.26 -0.55 8.37 7.79 3i1sB1 LEU 116 HA -0.11 0.10 0.83 -0.75 4.35 4.42 3i1sB1 LEU 116 HB2 -0.04 0.19 0.06 -0.04 1.64 1.81 3i1sB1 LEU 116 HB3 -0.07 -0.01 0.13 -0.04 1.64 1.65 3i1sB1 LEU 116 HG -0.02 0.01 -0.12 -0.04 1.64 1.47 3i1sB1 LEU 116 HD13 0.01 0.01 0.03 -0.04 0.93 0.93 3i1sB1 LEU 116 HD23 -0.03 0.02 -0.03 -0.04 0.89 0.81 3i1sB1 GLU 117 H -0.04 0.11 -0.25 -0.55 8.60 7.88 3i1sB1 GLU 117 HA -0.04 0.16 0.45 -0.75 4.29 4.11 3i1sB1 GLU 117 HB2 -0.02 0.03 -0.02 -0.04 2.09 2.03 3i1sB1 GLU 117 HB3 -0.02 0.03 0.08 -0.04 1.99 2.04 3i1sB1 GLU 117 HG2 -0.01 0.12 0.20 -0.04 2.34 2.61 3i1sB1 GLU 117 HG3 -0.00 0.02 0.07 -0.04 2.34 2.39 3i1sB1 THR 118 H -0.08 -0.22 -0.51 -0.55 8.28 6.92 3i1sB1 THR 118 HA -0.08 0.15 0.51 -0.75 4.39 4.21 3i1sB1 THR 118 HB -0.05 0.03 -0.10 -0.04 4.32 4.17 3i1sB1 THR 118 HG23 -0.04 -0.00 0.05 -0.04 1.22 1.19 3i1sB1 GLN 119 H -0.12 -0.04 -0.12 -0.55 8.47 7.64 3i1sB1 GLN 119 HA -0.15 0.04 0.60 -0.75 4.36 4.10 3i1sB1 GLN 119 HB2 -0.08 0.20 0.29 -0.04 2.15 2.52 3i1sB1 GLN 119 HB3 -0.15 -0.05 0.30 -0.04 2.02 2.08 3i1sB1 GLN 119 HG2 -0.15 -0.01 0.15 -0.04 2.40 2.34 3i1sB1 GLN 119 HG3 -0.04 -0.08 0.12 -0.04 2.39 2.35 3i1sB1 GLN 119 HE21 0.05 0.00 -0.02 -0.04 6.97 6.96 3i1sB1 GLN 119 HE22 0.10 -0.06 -0.03 -0.04 7.69 7.65 3i1sB1 SER 120 H -0.28 0.03 -0.50 -0.55 8.46 7.16 3i1sB1 SER 120 HA -1.46 0.14 0.59 -0.75 4.49 3.00 3i1sB1 SER 120 HB2 -0.16 -0.01 -0.03 -0.04 3.95 3.72 3i1sB1 SER 120 HB3 -0.22 0.18 0.11 -0.04 3.93 3.95 3i1sB1 GLN 121 H -0.16 -0.02 -0.19 -0.55 8.47 7.55 3i1sB1 GLN 121 HA -0.02 0.07 0.40 -0.75 4.36 4.05 3i1sB1 GLN 121 HB2 -0.05 -0.00 0.10 -0.04 2.15 2.16 3i1sB1 GLN 121 HB3 -0.05 0.05 0.10 -0.04 2.02 2.08 3i1sB1 GLN 121 HG2 -0.00 -0.00 0.05 -0.04 2.40 2.40 3i1sB1 GLN 121 HG3 -0.01 -0.00 0.02 -0.04 2.39 2.35 3i1sB1 GLN 121 HE21 0.01 -0.04 0.02 -0.04 6.97 6.92 3i1sB1 GLN 121 HE22 0.01 0.01 0.03 -0.04 7.69 7.70 3i1sB1 ASP 122 H -0.14 0.72 -0.10 -0.55 8.40 8.34 3i1sB1 ASP 122 HA 0.00 0.02 0.52 -0.75 4.63 4.42 3i1sB1 ASP 122 HB2 -0.06 0.24 0.13 -0.04 2.71 2.98 3i1sB1 ASP 122 HB3 -0.05 -0.11 0.16 -0.04 2.70 2.66 3i1sB1 GLY 123 H 0.07 0.18 0.15 -0.55 8.43 8.28 3i1sB1 GLY 123 HA2 0.27 0.16 0.27 -0.51 4.01 4.21 3i1sB1 GLY 123 HA3 0.10 0.03 0.34 -0.51 4.01 3.97 3i1sB1 THR 124 H 0.11 0.16 -1.28 -0.55 8.28 6.71 3i1sB1 THR 124 HA 0.08 0.06 0.48 -0.75 4.39 4.25 3i1sB1 THR 124 HB 0.04 -0.04 0.03 -0.04 4.32 4.31 3i1sB1 THR 124 HG23 0.02 0.02 0.07 -0.04 1.22 1.30 3i1sB1 PHE 125 H 0.47 0.52 0.04 -0.55 8.34 8.81 3i1sB1 PHE 125 HA 0.00 0.03 0.50 -0.75 4.62 4.40 3i1sB1 PHE 125 HB2 0.00 -0.03 0.09 -0.04 3.15 3.17 3i1sB1 PHE 125 HB3 0.00 0.01 0.12 -0.04 3.06 3.16 3i1sB1 PHE 125 HD2 0.00 -0.07 -0.04 -0.04 7.28 7.13 3i1sB1 PHE 125 HE2 0.00 -0.06 -0.07 -0.04 7.38 7.20 3i1sB1 PHE 125 HZ 0.00 -0.06 -0.01 -0.04 7.32 7.22 3i1sB1 ASP 126 H 0.16 0.19 -1.12 -0.55 8.40 7.08 3i1sB1 ASP 126 HA -0.33 0.12 0.40 -0.75 4.63 4.07 3i1sB1 ASP 126 HB2 0.08 -0.10 0.05 -0.04 2.71 2.70 3i1sB1 ASP 126 HB3 -0.00 -0.01 -0.01 -0.04 2.70 2.64 3i1sB1 LYS 127 H 0.00 0.19 -0.50 -0.55 8.42 7.56 3i1sB1 LYS 127 HA -0.01 0.00 0.30 -0.75 4.32 3.86 3i1sB1 LYS 127 HB2 0.00 -0.12 0.11 -0.04 1.87 1.81 3i1sB1 LYS 127 HB3 0.02 0.16 0.10 -0.04 1.79 2.03 3i1sB1 LYS 127 HG2 0.02 0.09 -0.09 -0.04 1.46 1.43 3i1sB1 LYS 127 HG3 -0.01 -0.06 -0.44 -0.04 1.46 0.91 3i1sB1 LYS 127 HD2 0.01 -0.06 -0.02 -0.04 1.69 1.57 3i1sB1 LYS 127 HD3 0.02 0.06 -0.01 -0.04 1.68 1.71 3i1sB1 LYS 127 HE2 0.02 0.04 -0.05 -0.04 2.99 2.96 3i1sB1 LYS 127 HE3 0.00 -0.06 -0.09 -0.04 2.99 2.80 3i1sB1 LEU 128 H -0.01 0.10 0.09 -0.55 8.37 8.00 3i1sB1 LEU 128 HA -0.02 0.01 0.38 -0.75 4.35 3.96 3i1sB1 LEU 128 HB2 -0.03 0.09 -0.12 -0.04 1.64 1.55 3i1sB1 LEU 128 HB3 -0.02 -0.17 0.16 -0.04 1.64 1.57 3i1sB1 LEU 128 HG -0.01 0.02 0.06 -0.04 1.64 1.67 3i1sB1 LEU 128 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.86 3i1sB1 LEU 128 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 3i1sB1 THR 129 H -0.03 0.08 0.02 -0.55 8.28 7.80 3i1sB1 THR 129 HA -0.04 0.15 0.31 -0.75 4.39 4.06 3i1sB1 THR 129 HB -0.03 0.08 0.10 -0.04 4.32 4.43 3i1sB1 THR 129 HG23 -0.02 0.02 0.08 -0.04 1.22 1.26 3i1sB1 LYS 130 H -0.03 -0.01 0.11 -0.55 8.42 7.93 3i1sB1 LYS 130 HA -0.07 0.26 0.95 -0.75 4.32 4.70 3i1sB1 LYS 130 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.80 3i1sB1 LYS 130 HB3 -0.04 0.03 0.06 -0.04 1.79 1.81 3i1sB1 LYS 130 HG2 -0.03 -0.07 -0.08 -0.04 1.46 1.24 3i1sB1 LYS 130 HG3 -0.03 0.00 -0.00 -0.04 1.46 1.39 3i1sB1 LYS 130 HD2 -0.05 0.04 0.05 -0.04 1.69 1.68 3i1sB1 LYS 130 HD3 -0.07 0.21 -0.08 -0.04 1.68 1.70 3i1sB1 LYS 130 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.81 3i1sB1 LYS 130 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 3i1sB1 LYS 131 H -0.03 0.02 -0.12 -0.55 8.42 7.73 3i1sB1 LYS 131 HA -0.02 0.05 0.38 -0.75 4.32 3.97 3i1sB1 LYS 131 HB2 -0.02 -0.09 0.07 -0.04 1.87 1.79 3i1sB1 LYS 131 HB3 -0.02 0.03 0.03 -0.04 1.79 1.78 3i1sB1 LYS 131 HG2 -0.01 0.00 0.04 -0.04 1.46 1.45 3i1sB1 LYS 131 HG3 -0.01 0.00 0.02 -0.04 1.46 1.42 3i1sB1 LYS 131 HD2 -0.01 0.02 -0.00 -0.04 1.69 1.66 3i1sB1 LYS 131 HD3 -0.01 0.01 -0.12 -0.04 1.68 1.52 3i1sB1 LYS 131 HE2 -0.01 -0.00 0.06 -0.04 2.99 3.00 3i1sB1 LYS 131 HE3 -0.01 -0.01 0.23 -0.04 2.99 3.15 3i1sB1 GLU 132 H -0.05 0.62 0.04 -0.55 8.60 8.67 3i1sB1 GLU 132 HA -0.03 -0.02 0.85 -0.75 4.29 4.35 3i1sB1 GLU 132 HB2 -0.05 0.51 -0.18 -0.04 2.09 2.33 3i1sB1 GLU 132 HB3 -0.02 -0.00 -0.01 -0.04 1.99 1.91 3i1sB1 GLU 132 HG2 -0.02 -0.10 -0.16 -0.04 2.34 2.02 3i1sB1 GLU 132 HG3 -0.00 -0.00 -0.15 -0.04 2.34 2.15 3i1sB1 ALA 133 H -0.10 0.24 -0.37 -0.55 8.40 7.61 3i1sB1 ALA 133 HA -0.30 0.13 0.47 -0.75 4.34 3.89 3i1sB1 ALA 133 HB3 -0.15 0.01 0.25 -0.04 1.41 1.48 3i1sB1 LEU 134 H -0.05 -0.12 -1.64 -0.55 8.37 6.02 3i1sB1 LEU 134 HA -0.02 0.11 0.78 -0.75 4.35 4.47 3i1sB1 LEU 134 HB2 -0.02 0.16 0.12 -0.04 1.64 1.85 3i1sB1 LEU 134 HB3 -0.01 -0.07 0.04 -0.04 1.64 1.56 3i1sB1 LEU 134 HG -0.03 0.16 -0.23 -0.04 1.64 1.49 3i1sB1 LEU 134 HD13 -0.02 -0.03 -0.04 -0.04 0.93 0.81 3i1sB1 LEU 134 HD23 -0.01 -0.02 0.05 -0.04 0.89 0.86 3i1sB1 MET 135 H -0.01 0.45 0.22 -0.55 8.47 8.58 3i1sB1 MET 135 HA 0.00 0.02 0.35 -0.75 4.52 4.14 3i1sB1 MET 135 HB2 -0.00 0.11 0.26 -0.04 2.15 2.48 3i1sB1 MET 135 HB3 0.00 0.03 0.09 -0.04 2.03 2.12 3i1sB1 MET 135 HG2 0.00 -0.03 0.14 -0.04 2.63 2.70 3i1sB1 MET 135 HG3 0.00 0.01 0.08 -0.04 2.56 2.60 3i1sB1 MET 135 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 3i1sB1 ARG 136 H 0.01 0.32 -0.39 -0.55 8.46 7.85 3i1sB1 ARG 136 HA 0.05 0.16 0.95 -0.75 4.34 4.74 3i1sB1 ARG 136 HB2 0.06 0.19 0.08 -0.04 1.90 2.19 3i1sB1 ARG 136 HB3 0.11 -0.01 0.17 -0.04 1.80 2.03 3i1sB1 ARG 136 HG2 0.03 0.06 -0.11 -0.04 1.67 1.61 3i1sB1 ARG 136 HG3 0.02 -0.10 -0.17 -0.04 1.67 1.39 3i1sB1 ARG 136 HD2 0.05 0.01 0.00 -0.04 3.22 3.24 3i1sB1 ARG 136 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 3i1sB1 THR 137 H 0.04 0.35 -0.14 -0.55 8.28 7.98 3i1sB1 THR 137 HA 0.23 0.23 0.91 -0.75 4.39 5.01 3i1sB1 THR 137 HB 0.09 -0.01 -0.06 -0.04 4.32 4.30 3i1sB1 THR 137 HG23 -0.19 0.07 -0.10 -0.04 1.22 0.96 3i1sB1 ARG 138 H 0.03 0.49 0.19 -0.55 8.46 8.61 3i1sB1 ARG 138 HA 0.03 0.07 0.48 -0.75 4.34 4.16 3i1sB1 ARG 138 HB2 0.01 0.05 0.16 -0.04 1.90 2.08 3i1sB1 ARG 138 HB3 0.01 0.01 0.12 -0.04 1.80 1.91 3i1sB1 ARG 138 HG2 0.01 -0.04 -0.17 -0.04 1.67 1.42 3i1sB1 ARG 138 HG3 0.01 -0.01 0.04 -0.04 1.67 1.68 3i1sB1 ARG 138 HD2 0.01 0.01 -0.02 -0.04 3.22 3.17 3i1sB1 ARG 138 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.16 3i1sB1 GLU 139 H 0.02 0.22 -0.18 -0.55 8.60 8.12 3i1sB1 GLU 139 HA 0.00 -0.02 0.25 -0.75 4.29 3.77 3i1sB1 GLU 139 HB2 0.00 -0.00 0.01 -0.04 2.09 2.07 3i1sB1 GLU 139 HB3 0.01 0.09 0.08 -0.04 1.99 2.13 3i1sB1 GLU 139 HG2 0.04 -0.00 -0.14 -0.04 2.34 2.19 3i1sB1 GLU 139 HG3 0.02 0.06 -0.25 -0.04 2.34 2.13 3i1sB1 LEU 140 H 0.04 0.14 -0.61 -0.55 8.37 7.39 3i1sB1 LEU 140 HA 0.01 0.01 0.30 -0.75 4.35 3.92 3i1sB1 LEU 140 HB2 0.04 0.01 0.08 -0.04 1.64 1.74 3i1sB1 LEU 140 HB3 0.06 0.41 0.11 -0.04 1.64 2.18 3i1sB1 LEU 140 HG 0.02 -0.02 -0.32 -0.04 1.64 1.28 3i1sB1 LEU 140 HD13 -0.01 -0.03 0.01 -0.04 0.93 0.86 3i1sB1 LEU 140 HD23 0.02 0.00 0.01 -0.04 0.89 0.88 3i1sB1 GLU 141 H 0.02 0.42 -0.20 -0.55 8.60 8.29 3i1sB1 GLU 141 HA 0.00 0.02 0.42 -0.75 4.29 3.98 3i1sB1 GLU 141 HB2 0.02 0.02 0.14 -0.04 2.09 2.24 3i1sB1 GLU 141 HB3 0.01 0.04 0.19 -0.04 1.99 2.19 3i1sB1 GLU 141 HG2 -0.01 -0.05 -0.17 -0.04 2.34 2.08 3i1sB1 GLU 141 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.31 3i1sB1 LYS 142 H -0.01 0.28 -0.00 -0.55 8.42 8.13 3i1sB1 LYS 142 HA -0.08 -0.07 0.34 -0.75 4.32 3.75 3i1sB1 LYS 142 HB2 -0.02 -0.05 0.08 -0.04 1.87 1.85 3i1sB1 LYS 142 HB3 -0.02 0.10 0.14 -0.04 1.79 1.97 3i1sB1 LYS 142 HG2 -0.02 -0.01 -0.04 -0.04 1.46 1.35 3i1sB1 LYS 142 HG3 -0.04 0.03 -0.27 -0.04 1.46 1.13 3i1sB1 LYS 142 HD2 -0.03 -0.01 -0.01 -0.04 1.69 1.60 3i1sB1 LYS 142 HD3 -0.05 -0.04 0.06 -0.04 1.68 1.60 3i1sB1 LYS 142 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 3i1sB1 LYS 142 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.95 3i1sB1 LEU 143 H -0.02 0.80 -0.27 -0.55 8.37 8.33 3i1sB1 LEU 143 HA -0.04 -0.07 0.33 -0.75 4.35 3.81 3i1sB1 LEU 143 HB2 -0.02 0.15 0.10 -0.04 1.64 1.83 3i1sB1 LEU 143 HB3 -0.02 -0.01 -0.00 -0.04 1.64 1.57 3i1sB1 LEU 143 HG -0.01 0.28 -0.09 -0.04 1.64 1.77 3i1sB1 LEU 143 HD13 -0.00 -0.02 -0.24 -0.04 0.93 0.63 3i1sB1 LEU 143 HD23 -0.02 -0.03 -0.07 -0.04 0.89 0.74 3i1sB1 GLU 144 H -0.03 0.56 -0.00 -0.55 8.60 8.58 3i1sB1 GLU 144 HA -0.03 0.35 0.43 -0.75 4.29 4.29 3i1sB1 GLU 144 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 3i1sB1 GLU 144 HB3 -0.00 0.01 0.08 -0.04 1.99 2.04 3i1sB1 GLU 144 HG2 0.02 -0.08 -0.07 -0.04 2.34 2.17 3i1sB1 GLU 144 HG3 0.01 0.08 0.15 -0.04 2.34 2.53 3i1sB1 ASN 145 H -0.10 0.68 -0.25 -0.55 8.53 8.31 3i1sB1 ASN 145 HA -0.18 -0.05 0.39 -0.75 4.76 4.16 3i1sB1 ASN 145 HB2 -0.27 0.19 0.18 -0.04 2.88 2.94 3i1sB1 ASN 145 HB3 -1.00 -0.13 -0.04 -0.04 2.79 1.57 3i1sB1 ASN 145 HD21 -0.04 -0.04 -0.13 -0.04 7.03 6.79 3i1sB1 ASN 145 HD22 -0.15 -0.04 -0.07 -0.04 7.74 7.44 3i1sB1 SER 146 H -0.17 0.46 -0.04 -0.55 8.46 8.17 3i1sB1 SER 146 HA -0.01 -0.10 0.37 -0.75 4.49 3.99 3i1sB1 SER 146 HB2 -0.07 0.07 0.16 -0.04 3.95 4.07 3i1sB1 SER 146 HB3 -0.07 -0.04 0.01 -0.04 3.93 3.79 3i1sB1 LEU 147 H -0.07 0.38 -0.02 -0.55 8.37 8.11 3i1sB1 LEU 147 HA -0.10 0.02 0.51 -0.75 4.35 4.03 3i1sB1 LEU 147 HB2 -0.05 0.15 0.20 -0.04 1.64 1.90 3i1sB1 LEU 147 HB3 -0.06 -0.05 0.00 -0.04 1.64 1.49 3i1sB1 LEU 147 HG -0.09 -0.07 -0.07 -0.04 1.64 1.37 3i1sB1 LEU 147 HD13 -0.06 -0.02 0.06 -0.04 0.93 0.87 3i1sB1 LEU 147 HD23 -0.04 -0.00 -0.13 -0.04 0.89 0.68 3i1sB1 GLY 148 H -0.16 0.32 -0.11 -0.55 8.43 7.93 3i1sB1 GLY 148 HA2 -0.04 0.22 0.73 -0.51 4.01 4.41 3i1sB1 GLY 148 HA3 -0.19 -0.10 0.38 -0.51 4.01 3.59 3i1sB1 GLY 149 H -0.76 0.09 0.07 -0.55 8.43 7.29 3i1sB1 GLY 149 HA2 0.13 0.02 0.55 -0.51 4.01 4.21 3i1sB1 GLY 149 HA3 0.09 -0.10 0.44 -0.51 4.01 3.94 3i1sB1 ILE 150 H 0.12 -0.19 0.41 -0.55 8.25 8.04 3i1sB1 ILE 150 HA 0.05 0.08 0.41 -0.75 4.18 3.97 3i1sB1 ILE 150 HB -0.08 0.18 -0.63 -0.04 1.89 1.32 3i1sB1 ILE 150 HG12 -0.12 -0.09 -0.05 -0.04 1.49 1.19 3i1sB1 ILE 150 HG13 -0.18 -0.04 0.09 -0.04 1.21 1.04 3i1sB1 ILE 150 HG23 -0.09 0.01 -0.37 -0.04 0.93 0.45 3i1sB1 ILE 150 HD13 0.05 0.01 -0.04 -0.04 0.88 0.86 3i1sB1 LYS 151 H 0.06 0.04 0.27 -0.55 8.42 8.23 3i1sB1 LYS 151 HA -0.04 0.10 0.50 -0.75 4.32 4.13 3i1sB1 LYS 151 HB2 0.02 0.01 0.04 -0.04 1.87 1.90 3i1sB1 LYS 151 HB3 0.00 0.16 0.14 -0.04 1.79 2.05 3i1sB1 LYS 151 HG2 0.06 0.27 0.23 -0.04 1.46 1.97 3i1sB1 LYS 151 HG3 0.10 -0.49 0.24 -0.04 1.46 1.26 3i1sB1 LYS 151 HD2 0.05 -0.01 0.04 -0.04 1.69 1.73 3i1sB1 LYS 151 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 3i1sB1 LYS 151 HE2 0.01 0.02 0.04 -0.04 2.99 3.01 3i1sB1 LYS 151 HE3 0.02 0.10 0.07 -0.04 2.99 3.14 3i1sB1 ASP 152 H 0.13 0.11 0.06 -0.55 8.40 8.15 3i1sB1 ASP 152 HA 0.04 0.08 0.28 -0.75 4.63 4.28 3i1sB1 ASP 152 HB2 0.31 0.02 0.02 -0.04 2.71 3.02 3i1sB1 ASP 152 HB3 0.15 0.06 0.14 -0.04 2.70 3.00 3i1sB1 MET 153 H -0.31 0.23 -1.38 -0.55 8.47 6.47 3i1sB1 MET 153 HA -0.67 0.13 0.43 -0.75 4.52 3.67 3i1sB1 MET 153 HB2 -2.11 -0.10 -0.24 -0.04 2.15 -0.34 3i1sB1 MET 153 HB3 -0.65 0.11 -0.03 -0.04 2.03 1.42 3i1sB1 MET 153 HG2 -0.47 -0.03 -0.35 -0.04 2.63 1.74 3i1sB1 MET 153 HG3 -0.81 -0.01 -0.19 -0.04 2.56 1.51 3i1sB1 MET 153 HE3 -0.45 -0.01 -0.00 -0.04 2.10 1.60 3i1sB1 GLY 154 H -0.11 0.29 0.07 -0.55 8.43 8.13 3i1sB1 GLY 154 HA2 0.12 -0.05 0.34 -0.51 4.01 3.91 3i1sB1 GLY 154 HA3 0.04 0.01 0.34 -0.51 4.01 3.88 3i1sB1 GLY 155 H -0.09 0.17 -0.15 -0.55 8.43 7.81 3i1sB1 GLY 155 HA2 0.48 -0.02 0.28 -0.51 4.01 4.24 3i1sB1 GLY 155 HA3 0.03 0.19 0.41 -0.51 4.01 4.13 3i1sB1 LEU 156 H -0.04 0.22 0.16 -0.55 8.37 8.16 3i1sB1 LEU 156 HA -0.75 0.15 0.94 -0.75 4.35 3.93 3i1sB1 LEU 156 HB2 -0.19 -0.00 0.06 -0.04 1.64 1.47 3i1sB1 LEU 156 HB3 -0.44 -0.08 -0.01 -0.04 1.64 1.06 3i1sB1 LEU 156 HG 0.03 0.22 -0.04 -0.04 1.64 1.80 3i1sB1 LEU 156 HD13 0.17 -0.02 -0.03 -0.04 0.93 1.00 3i1sB1 LEU 156 HD23 0.28 -0.03 0.09 -0.04 0.89 1.19 3i1sB1 PRO 157 HA 0.01 0.10 0.36 -0.51 4.44 4.39 3i1sB1 PRO 157 HB2 0.06 0.06 0.14 -0.04 2.28 2.49 3i1sB1 PRO 157 HB3 0.04 0.08 0.18 -0.04 2.02 2.28 3i1sB1 PRO 157 HG2 -0.01 0.00 -0.06 -0.04 2.03 1.93 3i1sB1 PRO 157 HG3 0.01 -0.01 0.04 -0.04 2.03 2.02 3i1sB1 PRO 157 HD2 -0.27 0.02 0.22 -0.04 3.68 3.60 3i1sB1 PRO 157 HD3 -0.22 0.16 0.15 -0.04 3.65 3.70 3i1sB1 ASP 158 H 0.07 -0.00 0.25 -0.55 8.40 8.16 3i1sB1 ASP 158 HA 0.06 0.19 0.82 -0.75 4.63 4.95 3i1sB1 ASP 158 HB2 0.07 -0.06 -0.06 -0.04 2.71 2.62 3i1sB1 ASP 158 HB3 0.07 0.04 0.10 -0.04 2.70 2.86 3i1sB1 ALA 159 H 0.10 -0.01 0.21 -0.55 8.40 8.16 3i1sB1 ALA 159 HA 0.19 0.46 0.43 -0.75 4.34 4.67 3i1sB1 ALA 159 HB3 0.30 -0.00 -0.12 -0.04 1.41 1.55 3i1sB1 LEU 160 H 0.38 0.25 0.23 -0.55 8.37 8.69 3i1sB1 LEU 160 HA 0.13 0.06 0.99 -0.75 4.35 4.77 3i1sB1 LEU 160 HB2 0.10 -0.01 0.07 -0.04 1.64 1.76 3i1sB1 LEU 160 HB3 0.06 0.00 -0.01 -0.04 1.64 1.65 3i1sB1 LEU 160 HG 0.08 0.03 0.08 -0.04 1.64 1.80 3i1sB1 LEU 160 HD13 0.08 0.11 -0.43 -0.04 0.93 0.65 3i1sB1 LEU 160 HD23 -0.02 -0.03 -0.16 -0.04 0.89 0.64 3i1sB1 PHE 161 H 0.09 0.91 0.38 -0.55 8.34 9.17 3i1sB1 PHE 161 HA 0.01 0.27 0.82 -0.75 4.62 4.96 3i1sB1 PHE 161 HB2 -0.40 -0.04 -0.19 -0.04 3.15 2.47 3i1sB1 PHE 161 HB3 -0.63 -0.07 -0.02 -0.04 3.06 2.30 3i1sB1 PHE 161 HD2 -0.27 0.03 -0.02 -0.04 7.28 6.97 3i1sB1 PHE 161 HE2 0.01 -0.03 -0.08 -0.04 7.38 7.24 3i1sB1 PHE 161 HZ 0.25 -0.01 -0.08 -0.04 7.32 7.44 3i1sB1 VAL 162 H -0.68 0.31 0.32 -0.55 8.24 7.65 3i1sB1 VAL 162 HA -0.05 0.34 0.89 -0.75 4.13 4.55 3i1sB1 VAL 162 HB -0.08 0.02 0.04 -0.04 2.12 2.06 3i1sB1 VAL 162 HG13 -0.12 -0.01 -0.35 -0.04 0.97 0.45 3i1sB1 VAL 162 HG23 -0.09 -0.06 -0.40 -0.04 0.95 0.35 3i1sB1 ILE 163 H -0.03 0.28 0.20 -0.55 8.25 8.16 3i1sB1 ILE 163 HA -0.06 0.14 0.84 -0.75 4.18 4.34 3i1sB1 ILE 163 HB -0.01 -0.26 0.36 -0.04 1.89 1.94 3i1sB1 ILE 163 HG12 0.04 0.05 0.12 -0.04 1.49 1.66 3i1sB1 ILE 163 HG13 0.05 0.24 0.37 -0.04 1.21 1.83 3i1sB1 ILE 163 HG23 -0.01 0.01 0.17 -0.04 0.93 1.05 3i1sB1 ILE 163 HD13 0.02 -0.00 0.08 -0.04 0.88 0.93 3i1sB1 ASP 164 H -0.01 0.02 0.16 -0.55 8.40 8.03 3i1sB1 ASP 164 HA -0.02 0.36 0.68 -0.75 4.63 4.89 3i1sB1 ASP 164 HB2 0.07 -0.02 0.22 -0.04 2.71 2.93 3i1sB1 ASP 164 HB3 0.05 -0.38 0.10 -0.04 2.70 2.43 3i1sB1 ALA 165 H -0.04 0.41 0.13 -0.55 8.40 8.35 3i1sB1 ALA 165 HA -0.06 0.18 0.33 -0.75 4.34 4.04 3i1sB1 ALA 165 HB3 -0.05 0.02 -0.11 -0.04 1.41 1.23 3i1sB1 ASP 166 H -0.02 -0.01 -0.27 -0.55 8.40 7.55 3i1sB1 ASP 166 HA -0.08 0.18 0.49 -0.75 4.63 4.47 3i1sB1 ASP 166 HB2 -0.03 -0.04 0.02 -0.04 2.71 2.62 3i1sB1 ASP 166 HB3 -0.01 -0.14 0.10 -0.04 2.70 2.61 3i1sB1 HIS 167 H 0.09 0.03 -0.01 -0.55 8.41 7.97 3i1sB1 HIS 167 HA -0.03 0.10 0.28 -0.75 4.63 4.23 3i1sB1 HIS 167 HB2 -0.01 0.00 0.15 -0.04 3.26 3.36 3i1sB1 HIS 167 HB3 -0.00 -0.07 0.09 -0.04 3.20 3.18 3i1sB1 HIS 167 HD2 0.04 -0.04 -0.08 -0.04 6.97 6.85 3i1sB1 HIS 167 HE1 0.03 0.04 0.02 -0.04 7.75 7.79 3i1sB1 GLU 168 H 0.06 0.50 -0.66 -0.55 8.60 7.96 3i1sB1 GLU 168 HA -0.01 0.11 0.88 -0.75 4.29 4.52 3i1sB1 GLU 168 HB2 -0.08 0.21 0.07 -0.04 2.09 2.26 3i1sB1 GLU 168 HB3 -0.21 -0.04 0.10 -0.04 1.99 1.80 3i1sB1 GLU 168 HG2 0.10 -0.16 -0.11 -0.04 2.34 2.13 3i1sB1 GLU 168 HG3 -0.00 -0.06 -0.09 -0.04 2.34 2.15 3i1sB1 HIS 169 H 0.51 0.28 -0.19 -0.55 8.41 8.46 3i1sB1 HIS 169 HA -0.12 0.19 0.59 -0.75 4.63 4.55 3i1sB1 HIS 169 HB2 -0.06 -0.08 0.09 -0.04 3.26 3.17 3i1sB1 HIS 169 HB3 -0.06 0.21 0.25 -0.04 3.20 3.55 3i1sB1 HIS 169 HD2 -0.03 0.00 -0.03 -0.04 6.97 6.86 3i1sB1 HIS 169 HE1 -0.05 0.00 0.03 -0.04 7.75 7.69 3i1sB1 ILE 170 H -0.48 0.12 -0.02 -0.55 8.25 7.31 3i1sB1 ILE 170 HA -0.29 0.10 0.36 -0.75 4.18 3.59 3i1sB1 ILE 170 HB -0.02 -0.02 0.02 -0.04 1.89 1.83 3i1sB1 ILE 170 HG12 -0.47 -0.05 0.10 -0.04 1.49 1.03 3i1sB1 ILE 170 HG13 -0.02 0.07 0.03 -0.04 1.21 1.25 3i1sB1 ILE 170 HG23 0.27 0.01 -0.06 -0.04 0.93 1.10 3i1sB1 ILE 170 HD13 -0.43 0.01 -0.01 -0.04 0.88 0.41 3i1sB1 ALA 171 H -0.87 0.08 -0.29 -0.55 8.40 6.77 3i1sB1 ALA 171 HA -1.72 0.02 0.29 -0.75 4.34 2.18 3i1sB1 ALA 171 HB3 -1.24 0.05 -0.01 -0.04 1.41 0.17 3i1sB1 ILE 172 H -0.29 0.26 -0.28 -0.55 8.25 7.39 3i1sB1 ILE 172 HA -0.11 0.04 0.20 -0.75 4.18 3.55 3i1sB1 ILE 172 HB -0.08 0.07 0.11 -0.04 1.89 1.95 3i1sB1 ILE 172 HG12 -0.16 0.14 0.20 -0.04 1.49 1.62 3i1sB1 ILE 172 HG13 -0.07 0.02 0.10 -0.04 1.21 1.21 3i1sB1 ILE 172 HG23 -0.07 -0.02 -0.17 -0.04 0.93 0.63 3i1sB1 ILE 172 HD13 -0.11 -0.03 -0.10 -0.04 0.88 0.59 3i1sB1 LYS 173 H -0.11 0.61 -0.10 -0.55 8.42 8.26 3i1sB1 LYS 173 HA -0.03 -0.01 0.31 -0.75 4.32 3.84 3i1sB1 LYS 173 HB2 -0.08 0.07 0.15 -0.04 1.87 1.97 3i1sB1 LYS 173 HB3 -0.02 -0.04 0.02 -0.04 1.79 1.70 3i1sB1 LYS 173 HG2 -0.02 -0.02 0.03 -0.04 1.46 1.41 3i1sB1 LYS 173 HG3 -0.04 0.08 0.06 -0.04 1.46 1.52 3i1sB1 LYS 173 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 3i1sB1 LYS 173 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 3i1sB1 LYS 173 HE2 -0.12 -0.01 -0.31 -0.04 2.99 2.52 3i1sB1 LYS 173 HE3 -0.19 -0.03 -0.13 -0.04 2.99 2.60 3i1sB1 GLU 174 H -0.01 0.68 -0.19 -0.55 8.60 8.53 3i1sB1 GLU 174 HA 0.10 -0.00 0.52 -0.75 4.29 4.15 3i1sB1 GLU 174 HB2 0.33 0.21 0.19 -0.04 2.09 2.78 3i1sB1 GLU 174 HB3 0.29 -0.14 0.01 -0.04 1.99 2.11 3i1sB1 GLU 174 HG2 0.19 0.04 0.05 -0.04 2.34 2.58 3i1sB1 GLU 174 HG3 0.44 0.06 -0.04 -0.04 2.34 2.76 3i1sB1 ALA 175 H 0.02 0.62 -0.03 -0.55 8.40 8.47 3i1sB1 ALA 175 HA 0.07 -0.02 0.48 -0.75 4.34 4.12 3i1sB1 ALA 175 HB3 0.03 0.03 0.01 -0.04 1.41 1.44 3i1sB1 ASN 176 H 0.00 0.33 -0.32 -0.55 8.53 8.00 3i1sB1 ASN 176 HA -0.01 0.15 0.47 -0.75 4.76 4.62 3i1sB1 ASN 176 HB2 -0.01 0.01 0.14 -0.04 2.88 2.98 3i1sB1 ASN 176 HB3 -0.02 -0.00 -0.04 -0.04 2.79 2.69 3i1sB1 ASN 176 HD21 -0.05 -0.12 -0.23 -0.04 7.03 6.58 3i1sB1 ASN 176 HD22 -0.04 0.08 -0.12 -0.04 7.74 7.62 3i1sB1 ASN 177 H 0.02 0.35 0.02 -0.55 8.53 8.37 3i1sB1 ASN 177 HA 0.01 0.07 0.42 -0.75 4.76 4.51 3i1sB1 ASN 177 HB2 0.02 -0.02 0.11 -0.04 2.88 2.95 3i1sB1 ASN 177 HB3 0.02 -0.05 0.12 -0.04 2.79 2.83 3i1sB1 ASN 177 HD21 0.05 -0.08 0.00 -0.04 7.03 6.96 3i1sB1 ASN 177 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.69 3i1sB1 LEU 178 H 0.04 0.00 -0.89 -0.55 8.37 6.98 3i1sB1 LEU 178 HA 0.06 0.06 0.65 -0.75 4.35 4.37 3i1sB1 LEU 178 HB2 0.07 0.37 0.25 -0.04 1.64 2.29 3i1sB1 LEU 178 HB3 0.06 -0.07 0.07 -0.04 1.64 1.66 3i1sB1 LEU 178 HG 0.10 0.02 -0.04 -0.04 1.64 1.69 3i1sB1 LEU 178 HD13 0.11 -0.00 -0.01 -0.04 0.93 0.98 3i1sB1 LEU 178 HD23 0.12 -0.03 -0.13 -0.04 0.89 0.80 3i1sB1 GLY 179 H 0.03 0.78 -0.02 -0.55 8.43 8.68 3i1sB1 GLY 179 HA2 0.02 0.04 0.27 -0.51 4.01 3.83 3i1sB1 GLY 179 HA3 0.03 0.12 0.81 -0.51 4.01 4.46 3i1sB1 ILE 180 H 0.05 -0.02 -0.08 -0.55 8.25 7.65 3i1sB1 ILE 180 HA 0.06 0.13 0.33 -0.75 4.18 3.94 3i1sB1 ILE 180 HB 0.05 -0.13 0.00 -0.04 1.89 1.77 3i1sB1 ILE 180 HG12 0.05 -0.09 -0.08 -0.04 1.49 1.33 3i1sB1 ILE 180 HG13 0.04 -0.05 -0.22 -0.04 1.21 0.94 3i1sB1 ILE 180 HG23 0.08 0.05 -0.64 -0.04 0.93 0.38 3i1sB1 ILE 180 HD13 0.06 -0.00 -0.11 -0.04 0.88 0.78 3i1sB1 PRO 181 HA -0.01 0.03 0.48 -0.51 4.44 4.43 3i1sB1 PRO 181 HB2 0.23 -0.03 0.10 -0.04 2.28 2.53 3i1sB1 PRO 181 HB3 0.10 -0.03 0.17 -0.04 2.02 2.22 3i1sB1 PRO 181 HG2 0.13 0.01 0.15 -0.04 2.03 2.28 3i1sB1 PRO 181 HG3 0.06 0.04 0.16 -0.04 2.03 2.25 3i1sB1 PRO 181 HD2 0.10 0.41 0.31 -0.04 3.68 4.46 3i1sB1 PRO 181 HD3 0.06 0.25 0.28 -0.04 3.65 4.19 3i1sB1 VAL 182 H -0.17 0.11 0.24 -0.55 8.24 7.87 3i1sB1 VAL 182 HA 0.17 0.06 1.01 -0.75 4.13 4.62 3i1sB1 VAL 182 HB -0.05 -0.08 -0.06 -0.04 2.12 1.89 3i1sB1 VAL 182 HG13 -0.00 0.06 -0.25 -0.04 0.97 0.74 3i1sB1 VAL 182 HG23 -0.11 -0.05 -0.04 -0.04 0.95 0.70 3i1sB1 PHE 183 H 0.13 0.20 0.02 -0.55 8.34 8.14 3i1sB1 PHE 183 HA 0.01 0.25 0.77 -0.75 4.62 4.90 3i1sB1 PHE 183 HB2 0.13 0.03 0.27 -0.04 3.15 3.54 3i1sB1 PHE 183 HB3 0.01 -0.03 0.10 -0.04 3.06 3.09 3i1sB1 PHE 183 HD2 0.09 0.14 -0.05 -0.04 7.28 7.43 3i1sB1 PHE 183 HE2 -0.35 -0.03 -0.07 -0.04 7.38 6.88 3i1sB1 PHE 183 HZ -0.17 0.02 -0.08 -0.04 7.32 7.04 3i1sB1 ALA 184 H -0.11 0.41 0.24 -0.55 8.40 8.39 3i1sB1 ALA 184 HA -0.39 0.21 0.66 -0.75 4.34 4.07 3i1sB1 ALA 184 HB3 -0.14 0.03 -0.24 -0.04 1.41 1.01 3i1sB1 ILE 185 H -0.20 0.40 0.29 -0.55 8.25 8.18 3i1sB1 ILE 185 HA -0.14 0.52 0.88 -0.75 4.18 4.68 3i1sB1 ILE 185 HB -0.08 -0.04 -0.06 -0.04 1.89 1.67 3i1sB1 ILE 185 HG12 -0.12 0.21 0.35 -0.04 1.49 1.90 3i1sB1 ILE 185 HG13 -0.05 0.01 -0.00 -0.04 1.21 1.12 3i1sB1 ILE 185 HG23 -0.25 0.00 0.00 -0.04 0.93 0.65 3i1sB1 ILE 185 HD13 -0.03 -0.10 -0.28 -0.04 0.88 0.43 3i1sB1 VAL 186 H -0.07 0.29 0.22 -0.55 8.24 8.14 3i1sB1 VAL 186 HA -0.03 -0.02 0.82 -0.75 4.13 4.14 3i1sB1 VAL 186 HB 0.01 0.00 0.01 -0.04 2.12 2.09 3i1sB1 VAL 186 HG13 -0.06 0.02 -0.12 -0.04 0.97 0.78 3i1sB1 VAL 186 HG23 -0.07 0.02 0.05 -0.04 0.95 0.91 3i1sB1 ASP 187 H 0.01 0.06 0.17 -0.55 8.40 8.09 3i1sB1 ASP 187 HA 0.07 0.29 0.44 -0.75 4.63 4.67 3i1sB1 ASP 187 HB2 0.03 0.13 0.09 -0.04 2.71 2.91 3i1sB1 ASP 187 HB3 0.02 -0.14 0.17 -0.04 2.70 2.71 3i1sB1 THR 188 H 0.08 0.59 -0.41 -0.55 8.28 7.98 3i1sB1 THR 188 HA 0.12 0.04 0.21 -0.75 4.39 4.01 3i1sB1 THR 188 HB 0.20 -0.04 0.10 -0.04 4.32 4.54 3i1sB1 THR 188 HG23 0.17 0.01 -0.11 -0.04 1.22 1.25 3i1sB1 ASN 189 H 0.03 -0.20 -1.21 -0.55 8.53 6.61 3i1sB1 ASN 189 HA -0.01 0.21 0.47 -0.75 4.76 4.68 3i1sB1 ASN 189 HB2 0.02 0.06 0.04 -0.04 2.88 2.97 3i1sB1 ASN 189 HB3 0.05 0.13 -0.05 -0.04 2.79 2.89 3i1sB1 ASN 189 HD21 0.00 -0.20 -0.04 -0.04 7.03 6.75 3i1sB1 ASN 189 HD22 0.01 0.08 -0.06 -0.04 7.74 7.73 3i1sB1 SER 190 H -0.02 -0.04 -0.17 -0.55 8.46 7.69 3i1sB1 SER 190 HA -0.06 0.26 0.81 -0.75 4.49 4.75 3i1sB1 SER 190 HB2 -0.03 -0.13 -0.07 -0.04 3.95 3.68 3i1sB1 SER 190 HB3 -0.03 -0.00 -0.15 -0.04 3.93 3.70 3i1sB1 ASP 191 H -0.06 0.14 0.05 -0.55 8.40 7.99 3i1sB1 ASP 191 HA -0.06 0.22 0.47 -0.75 4.63 4.50 3i1sB1 ASP 191 HB2 -0.05 0.02 0.16 -0.04 2.71 2.80 3i1sB1 ASP 191 HB3 -0.05 -0.10 0.07 -0.04 2.70 2.59 3i1sB1 PRO 192 HA -0.05 -0.02 0.36 -0.51 4.44 4.22 3i1sB1 PRO 192 HB2 -0.01 0.09 0.07 -0.04 2.28 2.38 3i1sB1 PRO 192 HB3 -0.01 -0.04 0.10 -0.04 2.02 2.03 3i1sB1 PRO 192 HG2 0.02 -0.03 -0.05 -0.04 2.03 1.93 3i1sB1 PRO 192 HG3 0.13 0.26 0.16 -0.04 2.03 2.55 3i1sB1 PRO 192 HD2 -0.03 -0.04 0.27 -0.04 3.68 3.83 3i1sB1 PRO 192 HD3 0.00 0.29 0.27 -0.04 3.65 4.17 3i1sB1 ASP 193 H -0.04 -0.08 -0.92 -0.55 8.40 6.82 3i1sB1 ASP 193 HA -0.04 0.09 0.29 -0.75 4.63 4.22 3i1sB1 ASP 193 HB2 -0.04 -0.05 0.00 -0.04 2.71 2.58 3i1sB1 ASP 193 HB3 -0.04 0.05 -0.04 -0.04 2.70 2.63 3i1sB1 GLY 194 H -0.05 0.09 -0.22 -0.55 8.43 7.71 3i1sB1 GLY 194 HA2 -0.05 0.10 0.24 -0.51 4.01 3.78 3i1sB1 GLY 194 HA3 -0.05 -0.06 0.18 -0.51 4.01 3.56 3i1sB1 VAL 195 H -0.08 -0.02 -0.21 -0.55 8.24 7.39 3i1sB1 VAL 195 HA -0.12 0.01 0.30 -0.75 4.13 3.58 3i1sB1 VAL 195 HB -0.10 0.04 -0.06 -0.04 2.12 1.97 3i1sB1 VAL 195 HG13 -0.13 -0.07 -0.36 -0.04 0.97 0.37 3i1sB1 VAL 195 HG23 -0.09 -0.02 -0.13 -0.04 0.95 0.68 3i1sB1 ASP 196 H -0.23 0.05 0.18 -0.55 8.40 7.85 3i1sB1 ASP 196 HA -0.28 0.21 0.61 -0.75 4.63 4.42 3i1sB1 ASP 196 HB2 -0.60 0.01 0.14 -0.04 2.71 2.22 3i1sB1 ASP 196 HB3 -0.26 0.09 0.11 -0.04 2.70 2.59 3i1sB1 PHE 197 H -0.24 0.00 -0.16 -0.55 8.34 7.39 3i1sB1 PHE 197 HA -0.13 0.21 0.84 -0.75 4.62 4.78 3i1sB1 PHE 197 HB2 -1.00 0.28 0.36 -0.04 3.15 2.74 3i1sB1 PHE 197 HB3 -0.07 -0.08 0.16 -0.04 3.06 3.03 3i1sB1 PHE 197 HD2 -0.56 0.02 0.06 -0.04 7.28 6.76 3i1sB1 PHE 197 HE2 0.00 0.02 0.05 -0.04 7.38 7.42 3i1sB1 PHE 197 HZ 0.04 -0.01 0.04 -0.04 7.32 7.34 3i1sB1 VAL 198 H -0.04 0.24 -0.02 -0.55 8.24 7.87 3i1sB1 VAL 198 HA -0.07 0.05 0.53 -0.75 4.13 3.88 3i1sB1 VAL 198 HB -0.19 -0.05 -0.05 -0.04 2.12 1.80 3i1sB1 VAL 198 HG13 -0.10 0.01 -0.06 -0.04 0.97 0.79 3i1sB1 VAL 198 HG23 -0.14 0.02 0.06 -0.04 0.95 0.85 3i1sB1 ILE 199 H -0.09 0.35 0.26 -0.55 8.25 8.23 3i1sB1 ILE 199 HA 0.01 0.29 0.87 -0.75 4.18 4.60 3i1sB1 ILE 199 HB -0.11 -0.02 -0.08 -0.04 1.89 1.65 3i1sB1 ILE 199 HG12 -0.12 0.22 -0.04 -0.04 1.49 1.50 3i1sB1 ILE 199 HG13 -0.23 -0.16 -0.14 -0.04 1.21 0.64 3i1sB1 ILE 199 HG23 0.17 0.04 -0.28 -0.04 0.93 0.82 3i1sB1 ILE 199 HD13 -0.29 0.00 -0.11 -0.04 0.88 0.43 3i1sB1 PRO 200 HA -0.04 0.04 0.52 -0.51 4.44 4.45 3i1sB1 PRO 200 HB2 -0.03 -0.03 0.30 -0.04 2.28 2.49 3i1sB1 PRO 200 HB3 0.00 0.05 0.16 -0.04 2.02 2.18 3i1sB1 PRO 200 HG2 -0.14 0.04 0.13 -0.04 2.03 2.01 3i1sB1 PRO 200 HG3 -0.31 0.04 0.06 -0.04 2.03 1.78 3i1sB1 PRO 200 HD2 -0.02 0.15 0.23 -0.04 3.68 4.00 3i1sB1 PRO 200 HD3 -0.12 0.37 0.20 -0.04 3.65 4.07 3i1sB1 GLY 201 H -0.05 0.20 0.37 -0.55 8.43 8.40 3i1sB1 GLY 201 HA2 -0.04 0.17 0.82 -0.51 4.01 4.45 3i1sB1 GLY 201 HA3 -0.07 -0.01 0.26 -0.51 4.01 3.68 3i1sB1 ASN 202 H 0.09 0.10 0.07 -0.55 8.53 8.24 3i1sB1 ASN 202 HA 0.14 0.17 0.36 -0.75 4.76 4.67 3i1sB1 ASN 202 HB2 0.15 0.10 0.20 -0.04 2.88 3.29 3i1sB1 ASN 202 HB3 0.13 -0.58 0.32 -0.04 2.79 2.62 3i1sB1 ASN 202 HD21 0.26 -0.09 0.07 -0.04 7.03 7.24 3i1sB1 ASN 202 HD22 0.18 0.00 0.07 -0.04 7.74 7.96 3i1sB1 ASP 203 H 0.09 0.05 0.17 -0.55 8.40 8.16 3i1sB1 ASP 203 HA 0.02 0.09 0.33 -0.75 4.63 4.31 3i1sB1 ASP 203 HB2 -0.00 -0.14 0.10 -0.04 2.71 2.63 3i1sB1 ASP 203 HB3 0.02 0.38 0.15 -0.04 2.70 3.21 3i1sB1 ASP 204 H 0.08 0.10 0.17 -0.55 8.40 8.20 3i1sB1 ASP 204 HA 0.02 0.17 0.79 -0.75 4.63 4.85 3i1sB1 ASP 204 HB2 0.01 0.04 -0.11 -0.04 2.71 2.61 3i1sB1 ASP 204 HB3 0.02 0.08 0.05 -0.04 2.70 2.82 3i1sB1 ALA 205 H 0.01 0.13 0.12 -0.55 8.40 8.12 3i1sB1 ALA 205 HA 0.02 0.05 0.44 -0.75 4.34 4.10 3i1sB1 ALA 205 HB3 0.09 0.10 0.18 -0.04 1.41 1.74 3i1sB1 ILE 206 H 0.03 0.22 0.11 -0.55 8.25 8.06 3i1sB1 ILE 206 HA 0.03 -0.05 0.22 -0.75 4.18 3.63 3i1sB1 ILE 206 HB 0.02 0.08 0.05 -0.04 1.89 2.01 3i1sB1 ILE 206 HG12 0.02 -0.11 0.14 -0.04 1.49 1.49 3i1sB1 ILE 206 HG13 0.01 0.14 0.05 -0.04 1.21 1.37 3i1sB1 ILE 206 HG23 0.01 0.04 -0.02 -0.04 0.93 0.92 3i1sB1 ILE 206 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.77 3i1sB1 ARG 207 H 0.06 0.08 -0.40 -0.55 8.46 7.65 3i1sB1 ARG 207 HA 0.03 0.14 0.40 -0.75 4.34 4.16 3i1sB1 ARG 207 HB2 0.05 -0.08 0.07 -0.04 1.90 1.90 3i1sB1 ARG 207 HB3 0.05 0.08 0.09 -0.04 1.80 1.98 3i1sB1 ARG 207 HG2 0.02 0.03 0.08 -0.04 1.67 1.76 3i1sB1 ARG 207 HG3 0.02 0.02 0.02 -0.04 1.67 1.69 3i1sB1 ARG 207 HD2 0.01 0.01 0.03 -0.04 3.22 3.22 3i1sB1 ARG 207 HD3 0.01 0.05 0.01 -0.04 3.22 3.24 3i1sB1 ALA 208 H 0.06 -0.08 -1.00 -0.55 8.40 6.83 3i1sB1 ALA 208 HA 0.09 0.13 0.70 -0.75 4.34 4.51 3i1sB1 ALA 208 HB3 0.12 0.11 0.08 -0.04 1.41 1.68 3i1sB1 VAL 209 H 0.06 0.21 -0.09 -0.55 8.24 7.88 3i1sB1 VAL 209 HA 0.08 0.12 0.49 -0.75 4.13 4.06 3i1sB1 VAL 209 HB 0.05 0.11 -0.01 -0.04 2.12 2.23 3i1sB1 VAL 209 HG13 0.04 0.01 -0.26 -0.04 0.97 0.72 3i1sB1 VAL 209 HG23 0.03 0.00 -0.04 -0.04 0.95 0.90 3i1sB1 THR 210 H 0.04 0.32 0.10 -0.55 8.28 8.19 3i1sB1 THR 210 HA 0.03 0.13 0.40 -0.75 4.39 4.19 3i1sB1 THR 210 HB 0.02 0.10 0.01 -0.04 4.32 4.41 3i1sB1 THR 210 HG23 -0.01 0.03 0.04 -0.04 1.22 1.24 3i1sB1 LEU 211 H 0.06 -0.11 -1.38 -0.55 8.37 6.40 3i1sB1 LEU 211 HA 0.03 0.15 0.34 -0.75 4.35 4.11 3i1sB1 LEU 211 HB2 0.07 -0.18 -0.27 -0.04 1.64 1.21 3i1sB1 LEU 211 HB3 0.11 0.13 0.16 -0.04 1.64 2.00 3i1sB1 LEU 211 HG 0.07 0.01 -0.11 -0.04 1.64 1.57 3i1sB1 LEU 211 HD13 0.04 0.07 -0.06 -0.04 0.93 0.93 3i1sB1 LEU 211 HD23 0.10 -0.00 0.06 -0.04 0.89 1.00 3i1sB1 TYR 212 H 0.17 0.39 0.05 -0.55 8.29 8.35 3i1sB1 TYR 212 HA -0.04 0.22 0.61 -0.75 4.56 4.60 3i1sB1 TYR 212 HB2 -0.03 -0.00 0.05 -0.04 3.06 3.03 3i1sB1 TYR 212 HB3 0.01 0.02 0.02 -0.04 2.98 2.99 3i1sB1 TYR 212 HD2 -0.02 -0.01 -0.16 -0.04 7.15 6.92 3i1sB1 TYR 212 HE2 -0.57 0.03 -0.07 -0.04 6.85 6.20 3i1sB1 LEU 213 H 0.15 0.49 0.02 -0.55 8.37 8.49 3i1sB1 LEU 213 HA 0.21 0.08 0.54 -0.75 4.35 4.43 3i1sB1 LEU 213 HB2 0.19 -0.03 0.11 -0.04 1.64 1.87 3i1sB1 LEU 213 HB3 0.09 0.08 0.04 -0.04 1.64 1.81 3i1sB1 LEU 213 HG 0.08 -0.03 -0.08 -0.04 1.64 1.57 3i1sB1 LEU 213 HD13 0.47 0.00 0.05 -0.04 0.93 1.41 3i1sB1 LEU 213 HD23 0.11 0.03 0.06 -0.04 0.89 1.05 3i1sB1 GLY 214 H 0.00 0.15 -0.79 -0.55 8.43 7.25 3i1sB1 GLY 214 HA2 -0.06 0.08 0.60 -0.51 4.01 4.13 3i1sB1 GLY 214 HA3 -0.05 0.25 0.21 -0.51 4.01 3.92 3i1sB1 ALA 215 H -0.20 -0.10 -0.57 -0.55 8.40 6.99 3i1sB1 ALA 215 HA -0.26 0.14 0.58 -0.75 4.34 4.05 3i1sB1 ALA 215 HB3 -0.79 0.02 0.13 -0.04 1.41 0.73 3i1sB1 VAL 216 H -0.21 0.08 -0.49 -0.55 8.24 7.07 3i1sB1 VAL 216 HA -0.30 0.13 0.85 -0.75 4.13 4.07 3i1sB1 VAL 216 HB -0.10 0.07 0.03 -0.04 2.12 2.08 3i1sB1 VAL 216 HG13 -0.69 -0.02 0.01 -0.04 0.97 0.23 3i1sB1 VAL 216 HG23 -0.15 0.13 -0.05 -0.04 0.95 0.84 3i1sB1 ALA 217 H -0.10 0.19 -0.37 -0.55 8.40 7.57 3i1sB1 ALA 217 HA -0.08 0.05 0.37 -0.75 4.34 3.93 3i1sB1 ALA 217 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44 3i1sB1 ALA 218 H -0.11 0.67 -0.35 -0.55 8.40 8.06 3i1sB1 ALA 218 HA -0.08 0.01 0.35 -0.75 4.34 3.87 3i1sB1 ALA 218 HB3 -0.09 0.07 -0.15 -0.04 1.41 1.20 3i1sB1 THR 219 H -0.14 0.23 -0.15 -0.55 8.28 7.67 3i1sB1 THR 219 HA -0.10 0.13 0.27 -0.75 4.39 3.95 3i1sB1 THR 219 HB -0.16 0.05 0.04 -0.04 4.32 4.21 3i1sB1 THR 219 HG23 -0.16 0.03 0.14 -0.04 1.22 1.19 3i1sB1 VAL 220 H -0.13 0.25 -0.11 -0.55 8.24 7.70 3i1sB1 VAL 220 HA -0.11 0.03 0.27 -0.75 4.13 3.57 3i1sB1 VAL 220 HB -0.06 -0.09 0.08 -0.04 2.12 2.01 3i1sB1 VAL 220 HG13 -0.02 -0.00 -0.05 -0.04 0.97 0.85 3i1sB1 VAL 220 HG23 -0.02 0.11 0.07 -0.04 0.95 1.06 3i1sB1 ARG 221 H -0.07 0.04 -0.20 -0.55 8.46 7.68 3i1sB1 ARG 221 HA -0.05 0.04 0.52 -0.75 4.34 4.09 3i1sB1 ARG 221 HB2 -0.05 0.01 -0.01 -0.04 1.90 1.80 3i1sB1 ARG 221 HB3 -0.06 -0.04 0.05 -0.04 1.80 1.71 3i1sB1 ARG 221 HG2 -0.07 -0.07 -0.00 -0.04 1.67 1.48 3i1sB1 ARG 221 HG3 -0.06 -0.02 0.16 -0.04 1.67 1.70 3i1sB1 ARG 221 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.09 3i1sB1 ARG 221 HD3 -0.07 0.01 -0.05 -0.04 3.22 3.07 3i1sB1 GLU 222 H -0.06 0.43 0.05 -0.55 8.60 8.47 3i1sB1 GLU 222 HA -0.04 -0.03 0.45 -0.75 4.29 3.92 3i1sB1 GLU 222 HB2 -0.05 0.04 0.05 -0.04 2.09 2.09 3i1sB1 GLU 222 HB3 -0.04 -0.00 0.18 -0.04 1.99 2.08 3i1sB1 GLU 222 HG2 -0.04 -0.05 -0.01 -0.04 2.34 2.20 3i1sB1 GLU 222 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.26 3i1sB1 GLY 223 H -0.05 0.46 -0.53 -0.55 8.43 7.77 3i1sB1 GLY 223 HA2 -0.04 0.11 0.84 -0.51 4.01 4.41 3i1sB1 GLY 223 HA3 -0.05 0.12 0.28 -0.51 4.01 3.85 3i1sB1 ARG 224 H -0.04 0.31 0.17 -0.55 8.46 8.35 3i1sB1 ARG 224 HA -0.02 0.05 0.58 -0.75 4.34 4.19 3i1sB1 ARG 224 HB2 -0.02 -0.06 0.17 -0.04 1.90 1.95 3i1sB1 ARG 224 HB3 -0.02 0.37 0.38 -0.04 1.80 2.49 3i1sB1 ARG 224 HG2 -0.03 0.10 0.26 -0.04 1.67 1.97 3i1sB1 ARG 224 HG3 -0.02 -0.12 -0.09 -0.04 1.67 1.40 3i1sB1 ARG 224 HD2 -0.02 -0.07 0.08 -0.04 3.22 3.17 3i1sB1 ARG 224 HD3 -0.03 0.14 0.21 -0.04 3.22 3.50 3i1sB1 SER 225 H -0.03 0.08 -0.45 -0.55 8.46 7.52 3i1sB1 SER 225 HA -0.02 -0.01 0.03 -0.75 4.49 3.73 3i1sB1 SER 225 HB2 -0.01 0.20 0.06 -0.04 3.95 4.15 3i1sB1 SER 225 HB3 -0.02 -0.10 -0.00 -0.04 3.93 3.77