============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 22 0.840 49.401 30.336 44.966 -99.200 -91.000 PHE 26 1.000 53.349 24.298 39.383 -99.200 -91.000 TYR 60 0.840 54.133 38.873 38.947 -99.200 -91.000 HIS 61 0.900 52.007 35.663 42.302 -99.200 -91.000 PHE 79 1.000 45.135 43.257 57.156 -99.200 -91.000 TYR 82 0.840 38.998 42.696 51.773 -99.200 -91.000 PHE 90 1.000 33.648 49.271 41.351 -99.200 -91.000 HIS 101 0.900 37.227 34.470 34.015 -99.200 -91.000 TRP 109 1.040 32.954 42.675 59.015 -99.200 -91.000 TRP6 109 1.020 33.064 40.602 60.139 -99.200 -91.000 PHE 115 1.000 29.571 50.285 45.933 -99.200 -91.000 HIS 125 0.900 38.037 32.476 53.365 -99.200 -91.000 PHE 134 1.000 49.420 38.333 63.086 -99.200 -91.000 HIS 146 0.900 29.121 37.943 52.919 -99.200 -91.000 HIS 190 0.900 52.740 26.101 46.330 -99.200 -91.000 PHE 195 1.000 54.346 24.491 51.993 -99.200 -91.000 PHE 202 1.000 42.442 22.188 56.768 -99.200 -91.000 PHE 206 1.000 43.907 14.215 46.367 -99.200 -91.000 HIS 209 0.900 48.343 9.919 41.783 -99.200 -91.000 TYR 219 0.840 41.330 18.832 44.656 -99.200 -91.000 PHE 228 1.000 40.143 16.063 50.261 -99.200 -91.000 HIS 233 0.900 41.380 13.788 54.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o68E1 SER 0 HA -0.00 -0.05 0.18 -0.75 4.49 3.87 1o68E1 SER 0 HB2 0.00 -0.00 -0.01 -0.04 3.95 3.90 1o68E1 SER 0 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.88 1o68E1 LEU 1 H 0.01 -0.00 0.09 -0.55 8.37 7.92 1o68E1 LEU 1 HA 0.02 0.11 0.48 -0.75 4.35 4.21 1o68E1 LEU 1 HB2 0.01 -0.11 0.06 -0.04 1.64 1.56 1o68E1 LEU 1 HB3 0.04 0.16 0.07 -0.04 1.64 1.87 1o68E1 LEU 1 HG 0.01 -0.11 0.13 -0.04 1.64 1.63 1o68E1 LEU 1 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 1o68E1 LEU 1 HD23 0.02 0.02 0.07 -0.04 0.89 0.96 1o68E1 ILE 2 H 0.03 0.78 0.40 -0.55 8.25 8.91 1o68E1 ILE 2 HA 0.01 -0.03 0.84 -0.75 4.18 4.24 1o68E1 ILE 2 HB 0.01 0.10 0.32 -0.04 1.89 2.28 1o68E1 ILE 2 HG12 0.00 -0.07 0.03 -0.04 1.49 1.41 1o68E1 ILE 2 HG13 0.00 0.09 0.05 -0.04 1.21 1.32 1o68E1 ILE 2 HG23 0.01 -0.03 -0.07 -0.04 0.93 0.80 1o68E1 ILE 2 HD13 -0.01 -0.02 0.03 -0.04 0.88 0.85 1o68E1 THR 3 H 0.01 0.04 0.23 -0.55 8.28 8.00 1o68E1 THR 3 HA 0.03 0.35 0.83 -0.75 4.39 4.85 1o68E1 THR 3 HB -0.00 -0.04 0.19 -0.04 4.32 4.43 1o68E1 THR 3 HG23 -0.00 0.09 -0.13 -0.04 1.22 1.13 1o68E1 VAL 4 H 0.00 0.22 0.16 -0.55 8.24 8.07 1o68E1 VAL 4 HA 0.00 0.19 0.49 -0.75 4.13 4.06 1o68E1 VAL 4 HB -0.00 -0.07 0.13 -0.04 2.12 2.14 1o68E1 VAL 4 HG13 0.00 0.02 -0.00 -0.04 0.97 0.95 1o68E1 VAL 4 HG23 0.01 0.04 0.05 -0.04 0.95 1.00 1o68E1 ASN 5 H -0.00 0.07 -0.07 -0.55 8.53 7.98 1o68E1 ASN 5 HA -0.00 0.11 0.38 -0.75 4.76 4.49 1o68E1 ASN 5 HB2 -0.00 -0.01 0.06 -0.04 2.88 2.88 1o68E1 ASN 5 HB3 -0.00 0.02 0.01 -0.04 2.79 2.78 1o68E1 ASN 5 HD21 -0.00 0.03 0.01 -0.04 7.03 7.02 1o68E1 ASN 5 HD22 -0.00 0.05 -0.01 -0.04 7.74 7.73 1o68E1 THR 6 H 0.00 0.01 -0.30 -0.55 8.28 7.44 1o68E1 THR 6 HA -0.00 -0.01 0.38 -0.75 4.39 4.01 1o68E1 THR 6 HB 0.00 0.25 0.15 -0.04 4.32 4.68 1o68E1 THR 6 HG23 -0.00 0.02 0.00 -0.04 1.22 1.20 1o68E1 LEU 7 H -0.00 0.32 -0.23 -0.55 8.37 7.91 1o68E1 LEU 7 HA -0.01 0.05 0.36 -0.75 4.35 4.00 1o68E1 LEU 7 HB2 -0.00 0.09 0.11 -0.04 1.64 1.80 1o68E1 LEU 7 HB3 -0.01 -0.02 0.04 -0.04 1.64 1.61 1o68E1 LEU 7 HG 0.00 0.18 0.04 -0.04 1.64 1.83 1o68E1 LEU 7 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.75 1o68E1 LEU 7 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.77 1o68E1 GLN 8 H -0.00 0.37 -0.14 -0.55 8.47 8.15 1o68E1 GLN 8 HA -0.00 0.07 0.51 -0.75 4.36 4.18 1o68E1 GLN 8 HB2 -0.00 0.01 0.19 -0.04 2.15 2.31 1o68E1 GLN 8 HB3 -0.00 -0.08 0.07 -0.04 2.02 1.97 1o68E1 GLN 8 HG2 -0.00 0.04 0.08 -0.04 2.40 2.48 1o68E1 GLN 8 HG3 -0.00 0.41 0.11 -0.04 2.39 2.86 1o68E1 GLN 8 HE21 -0.00 -0.09 -0.02 -0.04 6.97 6.82 1o68E1 GLN 8 HE22 -0.00 0.07 0.00 -0.04 7.69 7.72 1o68E1 LYS 9 H -0.00 0.56 -0.15 -0.55 8.42 8.28 1o68E1 LYS 9 HA -0.00 -0.07 0.29 -0.75 4.32 3.79 1o68E1 LYS 9 HB2 -0.00 0.20 0.19 -0.04 1.87 2.22 1o68E1 LYS 9 HB3 -0.00 -0.12 0.13 -0.04 1.79 1.76 1o68E1 LYS 9 HG2 -0.00 -0.09 0.00 -0.04 1.46 1.33 1o68E1 LYS 9 HG3 -0.00 0.24 0.02 -0.04 1.46 1.68 1o68E1 LYS 11 HA -0.01 -0.06 0.35 -0.75 4.32 3.84 1o68E1 LYS 11 HB2 -0.01 -0.02 0.17 -0.04 1.87 1.98 1o68E1 LYS 11 HB3 -0.01 0.10 0.12 -0.04 1.79 1.96 1o68E1 LYS 11 HG2 -0.01 -0.06 -0.28 -0.04 1.46 1.08 1o68E1 LYS 11 HG3 -0.01 -0.10 0.02 -0.04 1.46 1.33 1o68E1 LYS 11 HD2 -0.01 -0.08 -0.28 -0.04 1.69 1.28 1o68E1 LYS 11 HD3 -0.00 -0.00 -0.09 -0.04 1.68 1.55 1o68E1 LYS 11 HE2 -0.00 0.15 -0.20 -0.04 2.99 2.90 1o68E1 LYS 11 HE3 -0.00 -0.13 -0.07 -0.04 2.99 2.75 1o68E1 ALA 12 H -0.00 0.63 -0.68 -0.55 8.40 7.80 1o68E1 ALA 12 HA -0.00 0.01 0.54 -0.75 4.34 4.13 1o68E1 ALA 12 HB3 -0.00 -0.02 0.13 -0.04 1.41 1.48 1o68E1 ALA 13 H -0.01 0.72 0.33 -0.55 8.40 8.90 1o68E1 ALA 13 HA -0.00 -0.02 0.49 -0.75 4.34 4.05 1o68E1 ALA 13 HB3 -0.01 -0.02 0.05 -0.04 1.41 1.39 1o68E1 GLY 14 H -0.01 0.32 -0.66 -0.55 8.43 7.54 1o68E1 GLY 14 HA2 -0.01 0.12 0.21 -0.51 4.01 3.82 1o68E1 GLY 14 HA3 -0.01 -0.05 0.17 -0.51 4.01 3.62 1o68E1 GLU 15 H -0.01 0.05 -0.47 -0.55 8.60 7.63 1o68E1 GLU 15 HA -0.01 0.07 0.73 -0.75 4.29 4.33 1o68E1 GLU 15 HB2 -0.01 -0.04 -0.04 -0.04 2.09 1.96 1o68E1 GLU 15 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.93 1o68E1 GLU 15 HG2 -0.02 0.15 -0.22 -0.04 2.34 2.21 1o68E1 GLU 15 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 1o68E1 LYS 16 H -0.02 0.16 0.17 -0.55 8.42 8.18 1o68E1 LYS 16 HA -0.02 0.31 0.56 -0.75 4.32 4.42 1o68E1 LYS 16 HB2 -0.03 -0.12 0.03 -0.04 1.87 1.71 1o68E1 LYS 16 HB3 -0.03 -0.04 -0.09 -0.04 1.79 1.59 1o68E1 LYS 16 HG2 -0.01 -0.01 0.16 -0.04 1.46 1.56 1o68E1 LYS 16 HG3 -0.01 0.05 0.10 -0.04 1.46 1.55 1o68E1 LYS 16 HD2 -0.01 0.04 -0.09 -0.04 1.69 1.58 1o68E1 LYS 16 HD3 -0.01 -0.03 -0.15 -0.04 1.68 1.44 1o68E1 LYS 16 HE2 -0.01 -0.09 0.02 -0.04 2.99 2.88 1o68E1 LYS 16 HE3 -0.01 0.05 0.07 -0.04 2.99 3.06 1o68E1 ILE 17 H -0.02 0.61 0.64 -0.55 8.25 8.93 1o68E1 ILE 17 HA -0.02 0.10 0.75 -0.75 4.18 4.24 1o68E1 ILE 17 HB -0.01 -0.09 0.13 -0.04 1.89 1.88 1o68E1 ILE 17 HG12 -0.01 -0.05 0.02 -0.04 1.49 1.41 1o68E1 ILE 17 HG13 -0.01 0.22 0.11 -0.04 1.21 1.48 1o68E1 ILE 17 HG23 -0.01 -0.03 -0.09 -0.04 0.93 0.76 1o68E1 ILE 17 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 1o68E1 ALA 18 H -0.03 0.19 0.18 -0.55 8.40 8.19 1o68E1 ALA 18 HA -0.03 0.25 0.81 -0.75 4.34 4.62 1o68E1 ALA 18 HB3 -0.05 0.01 0.10 -0.04 1.41 1.42 1o68E1 LEU 20 HA -0.13 -0.13 0.43 -0.75 4.35 3.76 1o68E1 LEU 20 HB2 -0.11 0.02 0.01 -0.04 1.64 1.52 1o68E1 LEU 20 HB3 -0.19 0.11 -0.01 -0.04 1.64 1.52 1o68E1 LEU 20 HG -0.21 -0.02 -0.04 -0.04 1.64 1.33 1o68E1 LEU 20 HD13 -0.24 0.00 -0.04 -0.04 0.93 0.61 1o68E1 LEU 20 HD23 -0.80 -0.04 0.05 -0.04 0.89 0.06 1o68E1 THR 21 H -0.12 0.21 0.31 -0.55 8.28 8.13 1o68E1 THR 21 HA -0.18 0.22 0.72 -0.75 4.39 4.39 1o68E1 THR 21 HB -0.34 -0.01 0.19 -0.04 4.32 4.11 1o68E1 THR 21 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1o68E1 ALA 22 H -0.48 0.49 0.09 -0.55 8.40 7.95 1o68E1 ALA 22 HA -0.40 0.03 0.56 -0.75 4.34 3.78 1o68E1 ALA 22 HB3 -0.14 0.06 -0.11 -0.04 1.41 1.18 1o68E1 TYR 23 H -0.13 0.03 0.12 -0.55 8.29 7.75 1o68E1 TYR 23 HA 0.00 0.27 0.88 -0.75 4.56 4.96 1o68E1 TYR 23 HB2 -0.01 -0.01 -0.05 -0.04 3.06 2.95 1o68E1 TYR 23 HB3 -0.30 -0.00 0.12 -0.04 2.98 2.76 1o68E1 TYR 23 HD2 -0.03 0.05 -0.05 -0.04 7.15 7.09 1o68E1 TYR 23 HE2 0.01 0.02 -0.03 -0.04 6.85 6.80 1o68E1 GLU 24 H 0.11 0.08 0.13 -0.55 8.60 8.37 1o68E1 GLU 24 HA 0.12 0.28 0.80 -0.75 4.29 4.73 1o68E1 GLU 24 HB2 0.29 -0.18 -0.08 -0.04 2.09 2.08 1o68E1 GLU 24 HB3 0.15 -0.03 0.10 -0.04 1.99 2.17 1o68E1 GLU 24 HG2 0.24 0.17 -0.17 -0.04 2.34 2.54 1o68E1 GLU 24 HG3 0.27 -0.08 -0.22 -0.04 2.34 2.27 1o68E1 SER 25 H 0.04 0.15 0.06 -0.55 8.46 8.15 1o68E1 SER 25 HA 0.00 0.22 0.27 -0.75 4.49 4.24 1o68E1 SER 25 HB2 -0.01 0.10 -0.06 -0.04 3.95 3.93 1o68E1 SER 25 HB3 -0.02 0.25 0.09 -0.04 3.93 4.21 1o68E1 SER 26 H 0.01 0.04 -0.02 -0.55 8.46 7.95 1o68E1 SER 26 HA -0.07 0.14 0.30 -0.75 4.49 4.11 1o68E1 SER 26 HB2 -0.18 0.04 0.06 -0.04 3.95 3.83 1o68E1 SER 26 HB3 -0.08 -0.00 0.12 -0.04 3.93 3.92 1o68E1 PHE 27 H 0.14 0.01 -0.22 -0.55 8.34 7.73 1o68E1 PHE 27 HA -0.05 0.04 0.41 -0.75 4.62 4.27 1o68E1 PHE 27 HB2 -0.04 -0.09 -0.00 -0.04 3.15 2.98 1o68E1 PHE 27 HB3 -0.07 0.13 -0.04 -0.04 3.06 3.04 1o68E1 PHE 27 HD2 -0.03 -0.02 -0.01 -0.04 7.28 7.17 1o68E1 PHE 27 HE2 -0.05 -0.00 -0.02 -0.04 7.38 7.27 1o68E1 PHE 27 HZ -0.07 0.02 -0.02 -0.04 7.32 7.21 1o68E1 ALA 28 H 0.08 0.22 -0.34 -0.55 8.40 7.81 1o68E1 ALA 28 HA -0.01 0.09 0.56 -0.75 4.34 4.22 1o68E1 ALA 28 HB3 -0.02 0.00 0.08 -0.04 1.41 1.43 1o68E1 ALA 29 H -0.01 0.49 -0.06 -0.55 8.40 8.27 1o68E1 ALA 29 HA -0.02 0.14 0.30 -0.75 4.34 4.01 1o68E1 ALA 29 HB3 -0.03 -0.02 0.13 -0.04 1.41 1.45 1o68E1 LEU 30 H -0.03 0.35 -0.24 -0.55 8.37 7.90 1o68E1 LEU 30 HA -0.03 -0.05 0.26 -0.75 4.35 3.77 1o68E1 LEU 30 HB2 -0.08 -0.04 0.09 -0.04 1.64 1.57 1o68E1 LEU 30 HB3 0.00 0.18 0.15 -0.04 1.64 1.93 1o68E1 LEU 30 HG -0.03 -0.06 0.08 -0.04 1.64 1.59 1o68E1 LEU 30 HD13 -0.05 -0.07 -0.01 -0.04 0.93 0.75 1o68E1 LEU 30 HD23 0.02 0.02 -0.06 -0.04 0.89 0.83 1o68E1 ASP 32 HA -0.02 0.14 0.35 -0.75 4.63 4.34 1o68E1 ASP 32 HB2 -0.03 0.10 0.12 -0.04 2.71 2.87 1o68E1 ASP 32 HB3 -0.02 0.09 0.16 -0.04 2.70 2.88 1o68E1 ASP 33 H -0.02 0.71 -0.49 -0.55 8.40 8.05 1o68E1 ASP 33 HA -0.02 -0.02 0.38 -0.75 4.63 4.22 1o68E1 ALA 34 H -0.02 0.41 0.18 -0.55 8.40 8.42 1o68E1 ALA 34 HA -0.02 0.04 0.51 -0.75 4.34 4.12 1o68E1 ALA 34 HB3 -0.03 -0.04 0.05 -0.04 1.41 1.36 1o68E1 GLY 35 H -0.02 0.54 -0.42 -0.55 8.43 7.98 1o68E1 GLY 35 HA2 -0.02 0.03 0.25 -0.51 4.01 3.76 1o68E1 GLY 35 HA3 -0.02 0.05 0.55 -0.51 4.01 4.08 1o68E1 VAL 36 H -0.01 0.01 -0.30 -0.55 8.24 7.40 1o68E1 VAL 36 HA 0.01 -0.02 0.40 -0.75 4.13 3.76 1o68E1 VAL 36 HB -0.02 0.06 0.03 -0.04 2.12 2.15 1o68E1 VAL 36 HG13 -0.01 0.01 -0.21 -0.04 0.97 0.72 1o68E1 VAL 36 HG23 0.01 -0.04 -0.14 -0.04 0.95 0.74 1o68E1 GLU 37 H -0.01 0.28 0.25 -0.55 8.60 8.58 1o68E1 GLU 37 HA -0.01 0.12 0.57 -0.75 4.29 4.21 1o68E1 GLU 37 HB2 -0.01 -0.04 0.21 -0.04 2.09 2.21 1o68E1 GLU 37 HB3 -0.01 -0.02 0.12 -0.04 1.99 2.04 1o68E1 GLU 37 HG2 -0.01 -0.03 0.01 -0.04 2.34 2.27 1o68E1 GLU 37 HG3 -0.02 0.22 -0.07 -0.04 2.34 2.43 1o68E1 LEU 39 HA -0.08 0.18 0.31 -0.75 4.35 4.01 1o68E1 LEU 39 HB2 -0.10 0.01 0.05 -0.04 1.64 1.56 1o68E1 LEU 39 HB3 -0.09 -0.11 -0.05 -0.04 1.64 1.35 1o68E1 LEU 39 HG -0.06 -0.00 -0.21 -0.04 1.64 1.32 1o68E1 LEU 39 HD13 -0.06 0.00 -0.09 -0.04 0.93 0.74 1o68E1 LEU 39 HD23 -0.06 0.02 -0.00 -0.04 0.89 0.81 1o68E1 LEU 40 H -0.10 0.58 0.11 -0.55 8.37 8.41 1o68E1 LEU 40 HA -0.06 0.32 0.97 -0.75 4.35 4.83 1o68E1 LEU 40 HB2 -0.05 0.09 -0.12 -0.04 1.64 1.52 1o68E1 LEU 40 HB3 -0.07 -0.06 -0.07 -0.04 1.64 1.41 1o68E1 LEU 40 HG -0.01 -0.22 -0.42 -0.04 1.64 0.95 1o68E1 LEU 40 HD13 -0.01 0.06 -0.33 -0.04 0.93 0.61 1o68E1 LEU 40 HD23 -0.01 -0.03 -0.16 -0.04 0.89 0.64 1o68E1 VAL 41 H -0.04 0.90 0.19 -0.55 8.24 8.74 1o68E1 VAL 41 HA -0.06 0.27 0.62 -0.75 4.13 4.21 1o68E1 VAL 41 HB 0.02 -0.09 0.27 -0.04 2.12 2.29 1o68E1 VAL 41 HG13 0.12 -0.03 -0.11 -0.04 0.97 0.90 1o68E1 VAL 41 HG23 -0.03 0.06 -0.07 -0.04 0.95 0.87 1o68E1 GLY 42 H 0.10 0.28 0.18 -0.55 8.43 8.45 1o68E1 GLY 42 HA2 0.07 0.16 0.80 -0.51 4.01 4.53 1o68E1 GLY 42 HA3 0.11 -0.02 0.24 -0.51 4.01 3.83 1o68E1 ASP 43 H 0.07 0.22 0.09 -0.55 8.40 8.24 1o68E1 ASP 43 HA 0.04 0.18 0.29 -0.75 4.63 4.39 1o68E1 ASP 43 HB2 0.07 0.03 0.17 -0.04 2.71 2.94 1o68E1 ASP 43 HB3 0.08 0.14 -0.02 -0.04 2.70 2.86 1o68E1 SER 44 H 0.07 0.07 -0.67 -0.55 8.46 7.39 1o68E1 SER 44 HA -0.01 0.03 0.21 -0.75 4.49 3.97 1o68E1 SER 44 HB2 0.04 0.05 0.03 -0.04 3.95 4.02 1o68E1 SER 44 HB3 0.07 -0.02 -0.01 -0.04 3.93 3.93 1o68E1 LEU 45 H -0.11 0.43 -0.44 -0.55 8.37 7.71 1o68E1 LEU 45 HA -0.82 0.05 0.41 -0.75 4.35 3.24 1o68E1 LEU 45 HB2 -0.74 -0.05 0.08 -0.04 1.64 0.89 1o68E1 LEU 45 HB3 -0.79 0.09 0.08 -0.04 1.64 0.97 1o68E1 LEU 45 HG -0.10 -0.05 -0.02 -0.04 1.64 1.43 1o68E1 LEU 45 HD13 -0.11 -0.02 -0.25 -0.04 0.93 0.51 1o68E1 LEU 45 HD23 -0.14 0.03 -0.05 -0.04 0.89 0.70 1o68E1 GLY 46 H -0.09 0.53 -0.37 -0.55 8.43 7.95 1o68E1 GLY 46 HA2 -0.05 -0.00 0.24 -0.51 4.01 3.69 1o68E1 GLY 46 HA3 -0.03 0.09 0.23 -0.51 4.01 3.78 1o68E1 ALA 48 HA 0.05 -0.02 0.23 -0.75 4.34 3.84 1o68E1 ALA 48 HB3 -0.54 -0.03 -0.03 -0.04 1.41 0.77 1o68E1 VAL 49 H -0.30 0.49 0.03 -0.55 8.24 7.91 1o68E1 VAL 49 HA -0.11 0.18 0.93 -0.75 4.13 4.37 1o68E1 VAL 49 HB -0.28 0.13 0.14 -0.04 2.12 2.07 1o68E1 VAL 49 HG13 0.05 -0.02 -0.14 -0.04 0.97 0.83 1o68E1 VAL 49 HG23 -0.50 -0.02 -0.05 -0.04 0.95 0.34 1o68E1 GLN 50 H -0.10 0.49 0.08 -0.55 8.47 8.39 1o68E1 GLN 50 HA 0.00 0.09 0.62 -0.75 4.36 4.32 1o68E1 GLN 50 HB2 -0.03 0.19 0.12 -0.04 2.15 2.39 1o68E1 GLN 50 HB3 0.00 -0.06 0.05 -0.04 2.02 1.98 1o68E1 GLN 50 HG2 0.04 0.00 -0.04 -0.04 2.40 2.36 1o68E1 GLN 50 HG3 -0.03 0.08 -0.08 -0.04 2.39 2.33 1o68E1 GLN 50 HE21 0.08 -0.10 0.02 -0.04 6.97 6.93 1o68E1 GLN 50 HE22 0.12 0.04 -0.03 -0.04 7.69 7.78 1o68E1 GLY 51 H -0.04 0.08 -0.14 -0.55 8.43 7.79 1o68E1 GLY 51 HA2 0.00 0.05 0.27 -0.51 4.01 3.82 1o68E1 GLY 51 HA3 0.01 0.01 0.22 -0.51 4.01 3.74 1o68E1 ARG 52 H -0.02 0.64 -0.02 -0.55 8.46 8.50 1o68E1 ARG 52 HA 0.00 0.09 0.67 -0.75 4.34 4.35 1o68E1 ARG 52 HB2 -0.01 0.16 0.05 -0.04 1.90 2.06 1o68E1 ARG 52 HB3 0.01 -0.24 0.15 -0.04 1.80 1.68 1o68E1 ARG 52 HG2 0.01 -0.03 -0.03 -0.04 1.67 1.58 1o68E1 ARG 52 HG3 0.00 0.09 -0.15 -0.04 1.67 1.56 1o68E1 ARG 52 HD2 0.01 0.00 -0.01 -0.04 3.22 3.19 1o68E1 ARG 52 HD3 0.02 -0.09 -0.02 -0.04 3.22 3.09 1o68E1 LYS 53 H 0.01 0.07 0.14 -0.55 8.42 8.09 1o68E1 LYS 53 HA -0.03 0.19 0.45 -0.75 4.32 4.18 1o68E1 LYS 53 HB2 0.04 -0.05 0.05 -0.04 1.87 1.87 1o68E1 LYS 53 HB3 0.01 -0.00 0.05 -0.04 1.79 1.81 1o68E1 SER 54 H 0.01 0.18 -0.06 -0.55 8.46 8.04 1o68E1 SER 54 HA -0.06 0.21 0.44 -0.75 4.49 4.32 1o68E1 SER 54 HB2 -0.09 -0.01 0.17 -0.04 3.95 3.98 1o68E1 SER 54 HB3 -0.01 0.12 -0.18 -0.04 3.93 3.81 1o68E1 THR 55 H -0.03 0.18 0.09 -0.55 8.28 7.97 1o68E1 THR 55 HA 0.01 0.19 0.70 -0.75 4.39 4.53 1o68E1 THR 55 HB 0.04 0.04 0.06 -0.04 4.32 4.42 1o68E1 THR 55 HG23 -0.01 0.02 -0.18 -0.04 1.22 1.01 1o68E1 LEU 56 H 0.01 0.02 -0.15 -0.55 8.37 7.70 1o68E1 LEU 56 HA 0.04 0.03 0.35 -0.75 4.35 4.01 1o68E1 LEU 56 HB2 -0.01 -0.01 0.07 -0.04 1.64 1.64 1o68E1 LEU 56 HB3 -0.15 0.04 -0.01 -0.04 1.64 1.49 1o68E1 LEU 56 HG -1.12 -0.01 0.11 -0.04 1.64 0.58 1o68E1 LEU 56 HD13 -0.06 -0.02 0.09 -0.04 0.93 0.89 1o68E1 LEU 56 HD23 -0.42 0.02 0.04 -0.04 0.89 0.49 1o68E1 PRO 57 HA 0.10 0.11 0.49 -0.51 4.44 4.63 1o68E1 PRO 57 HB2 0.04 0.05 -0.11 -0.04 2.28 2.22 1o68E1 PRO 57 HB3 0.04 0.01 0.06 -0.04 2.02 2.09 1o68E1 PRO 57 HG2 0.03 0.03 -0.01 -0.04 2.03 2.05 1o68E1 PRO 57 HG3 0.04 0.00 -0.01 -0.04 2.03 2.02 1o68E1 PRO 57 HD2 0.04 0.25 -0.27 -0.04 3.68 3.66 1o68E1 PRO 57 HD3 0.05 -0.10 -0.07 -0.04 3.65 3.50 1o68E1 VAL 58 H 0.08 0.25 -0.33 -0.55 8.24 7.70 1o68E1 VAL 58 HA 0.07 -0.04 0.55 -0.75 4.13 3.95 1o68E1 VAL 58 HB 0.10 0.04 0.15 -0.04 2.12 2.37 1o68E1 VAL 58 HG13 0.08 0.01 -0.10 -0.04 0.97 0.92 1o68E1 VAL 58 HG23 0.03 0.01 0.12 -0.04 0.95 1.07 1o68E1 SER 59 H 0.07 0.01 0.21 -0.55 8.46 8.21 1o68E1 SER 59 HA 0.07 0.30 0.83 -0.75 4.49 4.95 1o68E1 SER 59 HB2 0.04 -0.06 0.17 -0.04 3.95 4.06 1o68E1 SER 59 HB3 0.05 0.14 0.09 -0.04 3.93 4.17 1o68E1 LEU 60 H 0.05 0.15 0.16 -0.55 8.37 8.18 1o68E1 LEU 60 HA 0.06 0.18 0.45 -0.75 4.35 4.29 1o68E1 LEU 60 HB2 0.05 -0.01 0.15 -0.04 1.64 1.79 1o68E1 LEU 60 HB3 0.04 -0.09 0.13 -0.04 1.64 1.68 1o68E1 LEU 60 HG 0.03 0.04 -0.09 -0.04 1.64 1.58 1o68E1 LEU 60 HD13 0.03 0.05 0.11 -0.04 0.93 1.08 1o68E1 LEU 60 HD23 0.02 0.00 0.05 -0.04 0.89 0.93 1o68E1 ARG 61 H 0.05 -0.05 -0.12 -0.55 8.46 7.79 1o68E1 ARG 61 HA 0.05 0.14 0.40 -0.75 4.34 4.18 1o68E1 ARG 61 HB2 0.03 -0.00 0.08 -0.04 1.90 1.96 1o68E1 ARG 61 HB3 0.03 -0.10 0.05 -0.04 1.80 1.74 1o68E1 ARG 61 HG2 0.00 -0.00 -0.23 -0.04 1.67 1.40 1o68E1 ARG 61 HG3 0.02 0.06 -0.00 -0.04 1.67 1.70 1o68E1 ARG 61 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.16 1o68E1 ARG 61 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 1o68E1 ASP 62 H 0.08 -0.05 -0.30 -0.55 8.40 7.59 1o68E1 ASP 62 HA 0.15 0.03 0.28 -0.75 4.63 4.34 1o68E1 ASP 62 HB2 0.12 0.21 0.14 -0.04 2.71 3.14 1o68E1 ASP 62 HB3 0.21 0.01 0.10 -0.04 2.70 2.98 1o68E1 CYS 64 HA 0.05 -0.01 0.32 -0.75 4.58 4.19 1o68E1 CYS 64 HB2 0.07 -0.01 0.08 -0.04 2.97 3.06 1o68E1 CYS 64 HB3 0.05 -0.03 -0.08 -0.04 2.97 2.86 1o68E1 TYR 65 H 0.17 0.59 -0.74 -0.55 8.29 7.76 1o68E1 TYR 65 HA -0.04 0.02 0.51 -0.75 4.56 4.30 1o68E1 TYR 65 HB2 -0.05 -0.01 0.09 -0.04 3.06 3.04 1o68E1 TYR 65 HB3 -0.11 0.08 0.19 -0.04 2.98 3.10 1o68E1 TYR 65 HD2 -0.37 0.03 0.02 -0.04 7.15 6.78 1o68E1 TYR 65 HE2 -0.17 -0.02 -0.01 -0.04 6.85 6.62 1o68E1 HIS 66 H 0.13 0.62 0.27 -0.55 8.41 8.88 1o68E1 HIS 66 HA -0.23 0.02 0.42 -0.75 4.63 4.09 1o68E1 HIS 66 HB2 0.08 0.10 0.10 -0.04 3.26 3.50 1o68E1 HIS 66 HB3 0.09 -0.02 0.06 -0.04 3.20 3.28 1o68E1 HIS 66 HD2 0.15 0.09 0.09 -0.04 6.97 7.27 1o68E1 HIS 66 HE1 0.16 -0.05 0.01 -0.04 7.75 7.82 1o68E1 THR 67 H 0.06 0.15 -0.30 -0.55 8.28 7.65 1o68E1 THR 67 HA 0.01 0.03 0.48 -0.75 4.39 4.16 1o68E1 THR 67 HB 0.02 0.14 0.10 -0.04 4.32 4.55 1o68E1 THR 67 HG23 0.00 0.09 -0.29 -0.04 1.22 0.99 1o68E1 GLU 68 H -0.04 0.48 -0.13 -0.55 8.60 8.36 1o68E1 GLU 68 HA -0.03 0.29 0.45 -0.75 4.29 4.25 1o68E1 GLU 68 HB2 -0.08 0.03 0.16 -0.04 2.09 2.15 1o68E1 GLU 68 HB3 -0.03 -0.13 -0.00 -0.04 1.99 1.79 1o68E1 GLU 68 HG2 0.00 0.08 0.15 -0.04 2.34 2.53 1o68E1 GLU 68 HG3 0.00 0.24 0.21 -0.04 2.34 2.75 1o68E1 CYS 69 H -0.22 0.47 -0.14 -0.55 8.50 8.07 1o68E1 CYS 69 HA -0.11 -0.01 0.59 -0.75 4.58 4.30 1o68E1 CYS 69 HB2 -0.14 0.22 0.10 -0.04 2.97 3.11 1o68E1 CYS 69 HB3 -0.09 -0.29 -0.00 -0.04 2.97 2.55 1o68E1 VAL 70 H -0.03 0.62 -0.23 -0.55 8.24 8.06 1o68E1 VAL 70 HA -0.02 -0.09 0.13 -0.75 4.13 3.40 1o68E1 VAL 70 HB -0.03 0.21 0.09 -0.04 2.12 2.35 1o68E1 VAL 70 HG13 -0.06 0.01 -0.18 -0.04 0.97 0.70 1o68E1 VAL 70 HG23 -0.00 0.04 -0.29 -0.04 0.95 0.65 1o68E1 ALA 71 H -0.04 0.61 -0.23 -0.55 8.40 8.20 1o68E1 ALA 71 HA -0.04 0.07 0.19 -0.75 4.34 3.81 1o68E1 ALA 71 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1o68E1 ARG 72 H -0.03 0.32 -0.43 -0.55 8.46 7.77 1o68E1 ARG 72 HA -0.01 0.08 0.55 -0.75 4.34 4.21 1o68E1 ARG 72 HB2 -0.02 0.04 0.12 -0.04 1.90 2.00 1o68E1 ARG 72 HB3 -0.01 -0.14 0.11 -0.04 1.80 1.72 1o68E1 ARG 72 HG2 -0.01 0.01 0.03 -0.04 1.67 1.66 1o68E1 ARG 72 HG3 -0.02 0.30 0.14 -0.04 1.67 2.05 1o68E1 ARG 72 HD2 -0.01 -0.10 0.05 -0.04 3.22 3.12 1o68E1 ARG 72 HD3 -0.01 -0.06 0.05 -0.04 3.22 3.16 1o68E1 GLY 73 H -0.02 0.42 -0.24 -0.55 8.43 8.04 1o68E1 GLY 73 HA2 -0.02 0.06 0.90 -0.51 4.01 4.44 1o68E1 GLY 73 HA3 -0.02 -0.06 0.38 -0.51 4.01 3.80 1o68E1 ALA 74 H -0.03 0.47 0.04 -0.55 8.40 8.34 1o68E1 ALA 74 HA -0.03 0.00 0.42 -0.75 4.34 3.98 1o68E1 ALA 74 HB3 -0.06 0.02 -0.09 -0.04 1.41 1.24 1o68E1 LYS 75 H -0.02 -0.04 0.11 -0.55 8.42 7.92 1o68E1 ASN 76 H -0.01 0.04 0.15 -0.55 8.53 8.16 1o68E1 ASN 76 HA 0.02 0.16 0.84 -0.75 4.76 5.02 1o68E1 ASN 76 HB2 -0.00 0.06 -0.06 -0.04 2.88 2.83 1o68E1 ASN 76 HB3 0.00 0.16 -0.20 -0.04 2.79 2.71 1o68E1 ASN 76 HD21 -0.00 -0.04 -0.07 -0.04 7.03 6.88 1o68E1 ASN 76 HD22 -0.01 -0.00 0.01 -0.04 7.74 7.70 1o68E1 ALA 77 H -0.02 -0.17 -0.00 -0.55 8.40 7.67 1o68E1 ALA 77 HA -0.02 0.23 0.49 -0.75 4.34 4.29 1o68E1 ALA 77 HB3 -0.04 0.05 -0.09 -0.04 1.41 1.29 1o68E1 ILE 79 HA -0.14 0.11 0.30 -0.75 4.18 3.70 1o68E1 ILE 79 HB -0.36 0.03 0.19 -0.04 1.89 1.71 1o68E1 ILE 79 HG12 -0.15 -0.09 -0.20 -0.04 1.49 1.02 1o68E1 ILE 79 HG13 -0.31 0.11 -0.44 -0.04 1.21 0.53 1o68E1 ILE 79 HG23 -0.08 -0.05 -0.25 -0.04 0.93 0.51 1o68E1 ILE 79 HD13 -0.15 0.01 -0.11 -0.04 0.88 0.60 1o68E1 VAL 80 H -0.07 0.90 0.33 -0.55 8.24 8.85 1o68E1 VAL 80 HA -0.02 0.18 0.89 -0.75 4.13 4.42 1o68E1 VAL 80 HB -0.04 -0.12 0.01 -0.04 2.12 1.93 1o68E1 VAL 80 HG13 -0.03 -0.01 -0.30 -0.04 0.97 0.59 1o68E1 VAL 80 HG23 -0.03 0.05 -0.25 -0.04 0.95 0.67 1o68E1 SER 81 H -0.02 0.30 0.15 -0.55 8.46 8.34 1o68E1 SER 81 HA -0.00 0.24 1.13 -0.75 4.49 5.11 1o68E1 SER 81 HB2 -0.00 0.03 0.10 -0.04 3.95 4.03 1o68E1 SER 81 HB3 0.01 0.05 -0.01 -0.04 3.93 3.94 1o68E1 ASP 82 H 0.02 0.53 0.23 -0.55 8.40 8.63 1o68E1 ASP 82 HA -0.03 0.08 0.63 -0.75 4.63 4.56 1o68E1 ASP 82 HB2 0.04 -0.02 0.09 -0.04 2.71 2.78 1o68E1 ASP 82 HB3 0.03 0.06 -0.21 -0.04 2.70 2.53 1o68E1 LEU 83 H -0.18 0.55 0.27 -0.55 8.37 8.47 1o68E1 LEU 83 HA -0.06 0.16 0.57 -0.75 4.35 4.26 1o68E1 LEU 83 HB2 -0.83 -0.04 0.24 -0.04 1.64 0.97 1o68E1 LEU 83 HB3 -0.46 -0.11 0.02 -0.04 1.64 1.05 1o68E1 LEU 83 HG -0.16 0.10 -0.07 -0.04 1.64 1.46 1o68E1 LEU 83 HD13 -0.20 -0.02 -0.12 -0.04 0.93 0.55 1o68E1 LEU 83 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.69 1o68E1 PRO 84 HA 0.17 0.01 0.59 -0.51 4.44 4.70 1o68E1 PRO 84 HB2 0.13 0.27 -0.16 -0.04 2.28 2.49 1o68E1 PRO 84 HB3 0.11 0.03 -0.14 -0.04 2.02 1.97 1o68E1 PRO 84 HG2 0.10 -0.10 -0.13 -0.04 2.03 1.86 1o68E1 PRO 84 HG3 0.08 0.13 -0.35 -0.04 2.03 1.85 1o68E1 PRO 84 HD2 0.08 0.02 0.15 -0.04 3.68 3.88 1o68E1 PRO 84 HD3 0.05 0.42 0.17 -0.04 3.65 4.25 1o68E1 PHE 85 H 0.31 0.18 0.12 -0.55 8.34 8.39 1o68E1 PHE 85 HA 0.15 -0.07 0.41 -0.75 4.62 4.36 1o68E1 PHE 85 HB2 0.10 -0.08 0.12 -0.04 3.15 3.24 1o68E1 PHE 85 HB3 0.08 0.25 0.24 -0.04 3.06 3.59 1o68E1 PHE 85 HD2 0.05 0.09 0.00 -0.04 7.28 7.39 1o68E1 PHE 85 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 1o68E1 PHE 85 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1o68E1 GLY 86 H -0.68 0.05 0.19 -0.55 8.43 7.44 1o68E1 GLY 86 HA2 -0.58 -0.05 0.38 -0.51 4.01 3.24 1o68E1 GLY 86 HA3 -0.43 0.21 0.59 -0.51 4.01 3.88 1o68E1 ALA 87 H 0.03 0.58 -0.40 -0.55 8.40 8.07 1o68E1 ALA 87 HA 0.01 0.12 0.49 -0.75 4.34 4.21 1o68E1 ALA 87 HB3 0.12 0.04 0.04 -0.04 1.41 1.56 1o68E1 TYR 88 H -0.17 -0.17 -0.16 -0.55 8.29 7.24 1o68E1 TYR 88 HA 0.01 0.19 0.67 -0.75 4.56 4.68 1o68E1 TYR 88 HB2 0.04 0.02 0.07 -0.04 3.06 3.14 1o68E1 TYR 88 HB3 0.02 0.13 -0.28 -0.04 2.98 2.81 1o68E1 TYR 88 HD2 0.03 0.03 -0.18 -0.04 7.15 6.99 1o68E1 TYR 88 HE2 0.07 0.10 -0.20 -0.04 6.85 6.77 1o68E1 GLN 89 H -0.50 -0.04 0.00 -0.55 8.47 7.38 1o68E1 GLN 89 HA -0.15 0.23 0.51 -0.75 4.36 4.20 1o68E1 GLN 89 HB2 -0.28 -0.02 0.02 -0.04 2.15 1.83 1o68E1 GLN 89 HB3 -0.10 0.05 0.10 -0.04 2.02 2.03 1o68E1 GLN 89 HG2 -0.20 0.05 0.00 -0.04 2.40 2.22 1o68E1 GLN 89 HG3 -1.07 0.09 -0.08 -0.04 2.39 1.29 1o68E1 GLN 89 HE21 0.01 -0.10 0.07 -0.04 6.97 6.90 1o68E1 GLN 89 HE22 -0.01 0.08 -0.02 -0.04 7.69 7.71 1o68E1 GLN 90 H -0.10 0.07 -0.35 -0.55 8.47 7.55 1o68E1 GLN 90 HA -0.06 0.10 0.43 -0.75 4.36 4.08 1o68E1 GLN 90 HB2 -0.07 0.04 0.04 -0.04 2.15 2.12 1o68E1 GLN 90 HB3 -0.03 -0.03 -0.03 -0.04 2.02 1.89 1o68E1 GLN 90 HG2 -0.03 -0.01 -0.03 -0.04 2.40 2.29 1o68E1 GLN 90 HG3 -0.05 -0.00 0.04 -0.04 2.39 2.34 1o68E1 GLN 90 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.91 1o68E1 GLN 90 HE22 -0.04 -0.01 0.00 -0.04 7.69 7.60 1o68E1 SER 91 H -0.01 0.30 -0.14 -0.55 8.46 8.07 1o68E1 SER 91 HA -0.02 0.20 0.36 -0.75 4.49 4.27 1o68E1 SER 91 HB2 -0.07 -0.07 0.15 -0.04 3.95 3.92 1o68E1 SER 91 HB3 -0.03 0.26 0.02 -0.04 3.93 4.14 1o68E1 LYS 92 H -0.12 0.20 0.14 -0.55 8.42 8.09 1o68E1 LYS 92 HA -0.01 0.16 0.36 -0.75 4.32 4.08 1o68E1 LYS 92 HB2 -0.28 0.16 0.09 -0.04 1.87 1.80 1o68E1 LYS 92 HB3 -0.14 -0.00 0.03 -0.04 1.79 1.63 1o68E1 LYS 92 HG2 -0.45 -0.19 0.11 -0.04 1.46 0.89 1o68E1 LYS 92 HG3 -1.68 0.09 -0.09 -0.04 1.46 -0.26 1o68E1 LYS 92 HD2 -0.21 0.16 -0.02 -0.04 1.69 1.59 1o68E1 LYS 92 HD3 -0.17 -0.05 0.01 -0.04 1.68 1.42 1o68E1 LYS 92 HE2 -0.38 0.06 0.00 -0.04 2.99 2.63 1o68E1 LYS 92 HE3 -0.06 0.02 0.01 -0.04 2.99 2.92 1o68E1 GLU 93 H -0.20 0.02 -0.13 -0.55 8.60 7.74 1o68E1 GLU 93 HA 0.07 0.19 0.41 -0.75 4.29 4.21 1o68E1 GLU 93 HB2 -0.04 -0.07 0.05 -0.04 2.09 1.99 1o68E1 GLU 93 HB3 0.05 0.06 0.00 -0.04 1.99 2.07 1o68E1 GLU 93 HG2 -0.03 0.03 0.02 -0.04 2.34 2.32 1o68E1 GLU 93 HG3 -0.12 0.10 0.01 -0.04 2.34 2.29 1o68E1 GLN 94 H 0.01 0.01 -0.31 -0.55 8.47 7.64 1o68E1 GLN 94 HA 0.07 0.07 0.35 -0.75 4.36 4.10 1o68E1 GLN 94 HB2 0.02 -0.06 0.01 -0.04 2.15 2.07 1o68E1 GLN 94 HB3 0.03 -0.01 0.02 -0.04 2.02 2.02 1o68E1 GLN 94 HG2 0.04 0.17 -0.03 -0.04 2.40 2.55 1o68E1 GLN 94 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.34 1o68E1 GLN 94 HE21 -0.06 0.32 0.03 -0.04 6.97 7.23 1o68E1 GLN 94 HE22 -0.01 -0.00 -0.01 -0.04 7.69 7.62 1o68E1 ALA 95 H 0.10 0.45 -0.12 -0.55 8.40 8.28 1o68E1 ALA 95 HA 0.18 0.02 0.51 -0.75 4.34 4.29 1o68E1 ALA 95 HB3 0.20 0.10 0.13 -0.04 1.41 1.79 1o68E1 PHE 96 H 0.31 0.40 -0.24 -0.55 8.34 8.27 1o68E1 PHE 96 HA 0.13 0.11 0.33 -0.75 4.62 4.44 1o68E1 PHE 96 HB2 0.45 0.05 0.07 -0.04 3.15 3.67 1o68E1 PHE 96 HB3 0.26 0.00 0.17 -0.04 3.06 3.46 1o68E1 PHE 96 HD2 0.08 0.00 -0.08 -0.04 7.28 7.25 1o68E1 PHE 96 HE2 0.01 0.06 -0.04 -0.04 7.38 7.36 1o68E1 PHE 96 HZ -0.01 0.02 -0.00 -0.04 7.32 7.28 1o68E1 ALA 97 H 0.19 0.42 -0.07 -0.55 8.40 8.40 1o68E1 ALA 97 HA -0.12 0.04 0.45 -0.75 4.34 3.96 1o68E1 ALA 97 HB3 0.08 -0.00 0.10 -0.04 1.41 1.54 1o68E1 ALA 98 H 0.03 0.53 -0.13 -0.55 8.40 8.28 1o68E1 ALA 98 HA -0.01 -0.02 0.59 -0.75 4.34 4.15 1o68E1 ALA 98 HB3 0.05 -0.01 0.15 -0.04 1.41 1.56 1o68E1 ALA 99 H -0.05 0.66 -0.05 -0.55 8.40 8.42 1o68E1 ALA 99 HA -0.05 -0.02 0.32 -0.75 4.34 3.83 1o68E1 ALA 99 HB3 -0.06 0.02 0.01 -0.04 1.41 1.34 1o68E1 ALA 100 H -0.36 0.59 -0.12 -0.55 8.40 7.98 1o68E1 ALA 100 HA -0.20 0.09 0.51 -0.75 4.34 3.99 1o68E1 ALA 100 HB3 -0.45 -0.02 0.09 -0.04 1.41 0.99 1o68E1 GLU 101 H -0.09 0.31 -0.26 -0.55 8.60 8.01 1o68E1 GLU 101 HA -0.03 -0.03 0.46 -0.75 4.29 3.93 1o68E1 GLU 101 HB2 -0.02 0.17 0.20 -0.04 2.09 2.40 1o68E1 GLU 101 HB3 -0.00 -0.07 -0.03 -0.04 1.99 1.85 1o68E1 GLU 101 HG2 -0.01 -0.06 0.04 -0.04 2.34 2.27 1o68E1 GLU 101 HG3 -0.03 0.21 0.12 -0.04 2.34 2.59 1o68E1 LEU 102 H -0.03 0.40 -0.13 -0.55 8.37 8.06 1o68E1 LEU 102 HA 0.01 -0.04 0.37 -0.75 4.35 3.93 1o68E1 LEU 102 HB2 -0.02 0.25 0.15 -0.04 1.64 1.97 1o68E1 LEU 102 HB3 -0.00 -0.10 0.10 -0.04 1.64 1.59 1o68E1 LEU 102 HG -0.01 0.12 0.06 -0.04 1.64 1.77 1o68E1 LEU 102 HD13 -0.02 -0.03 -0.19 -0.04 0.93 0.65 1o68E1 LEU 102 HD23 0.03 -0.04 0.01 -0.04 0.89 0.85 1o68E1 ALA 104 HA 0.00 -0.10 0.33 -0.75 4.34 3.82 1o68E1 ALA 104 HB3 -0.01 -0.04 0.11 -0.04 1.41 1.43 1o68E1 ALA 105 H 0.00 0.48 -1.53 -0.55 8.40 6.81 1o68E1 ALA 105 HA 0.01 -0.03 0.49 -0.75 4.34 4.07 1o68E1 ALA 105 HB3 0.01 -0.03 0.12 -0.04 1.41 1.48 1o68E1 GLY 106 H 0.03 0.25 0.07 -0.55 8.43 8.23 1o68E1 GLY 106 HA2 0.06 -0.02 0.16 -0.51 4.01 3.69 1o68E1 GLY 106 HA3 0.02 0.13 0.86 -0.51 4.01 4.51 1o68E1 ALA 107 H 0.03 0.38 0.07 -0.55 8.40 8.34 1o68E1 ALA 107 HA -0.01 0.10 0.41 -0.75 4.34 4.09 1o68E1 ALA 107 HB3 0.01 -0.04 0.06 -0.04 1.41 1.40 1o68E1 HIS 108 H 0.07 0.79 0.31 -0.55 8.41 9.03 1o68E1 HIS 108 HA -0.01 0.13 0.73 -0.75 4.63 4.73 1o68E1 HIS 108 HB2 -0.01 0.21 0.10 -0.04 3.26 3.51 1o68E1 HIS 108 HB3 -0.01 -0.15 0.07 -0.04 3.20 3.07 1o68E1 HIS 108 HD2 -0.01 0.08 -0.64 -0.04 6.97 6.36 1o68E1 HIS 108 HE1 -0.01 -0.04 -0.07 -0.04 7.75 7.59 1o68E1 VAL 110 HA -0.03 -0.07 0.36 -0.75 4.13 3.64 1o68E1 VAL 110 HB -0.06 -0.04 0.02 -0.04 2.12 2.00 1o68E1 VAL 110 HG13 -0.02 -0.01 0.01 -0.04 0.97 0.91 1o68E1 VAL 110 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.71 1o68E1 LYS 111 H -0.05 0.46 0.17 -0.55 8.42 8.44 1o68E1 LYS 111 HA -0.05 0.40 1.04 -0.75 4.32 4.96 1o68E1 LYS 111 HB2 -0.03 0.03 -0.19 -0.04 1.87 1.64 1o68E1 LYS 111 HB3 -0.01 -0.19 -0.07 -0.04 1.79 1.48 1o68E1 LYS 111 HG2 0.04 0.01 -0.15 -0.04 1.46 1.31 1o68E1 LYS 111 HG3 -0.03 0.07 -0.17 -0.04 1.46 1.28 1o68E1 LYS 111 HD2 -0.08 0.02 -0.20 -0.04 1.69 1.38 1o68E1 LYS 111 HD3 0.00 -0.01 -0.20 -0.04 1.68 1.43 1o68E1 LYS 111 HE2 0.16 -0.03 -0.22 -0.04 2.99 2.86 1o68E1 LYS 111 HE3 0.70 0.01 -0.17 -0.04 2.99 3.49 1o68E1 LEU 112 H -0.08 0.63 0.32 -0.55 8.37 8.70 1o68E1 LEU 112 HA -0.33 0.07 0.83 -0.75 4.35 4.17 1o68E1 LEU 112 HB2 -0.10 -0.05 0.03 -0.04 1.64 1.48 1o68E1 LEU 112 HB3 -0.27 0.07 -0.16 -0.04 1.64 1.24 1o68E1 LEU 112 HG -0.08 0.09 -0.07 -0.04 1.64 1.54 1o68E1 LEU 112 HD13 0.01 -0.02 -0.30 -0.04 0.93 0.58 1o68E1 LEU 112 HD23 0.04 0.00 -0.22 -0.04 0.89 0.67 1o68E1 GLU 113 H 0.19 0.10 0.15 -0.55 8.60 8.49 1o68E1 GLU 113 HA -0.01 0.38 1.07 -0.75 4.29 4.97 1o68E1 GLU 113 HB2 0.19 -0.09 0.03 -0.04 2.09 2.18 1o68E1 GLU 113 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 1o68E1 GLU 113 HG2 -0.35 0.14 -0.10 -0.04 2.34 1.99 1o68E1 GLU 113 HG3 0.03 0.02 -0.12 -0.04 2.34 2.23 1o68E1 GLY 114 H -0.06 0.44 0.21 -0.55 8.43 8.48 1o68E1 GLY 114 HA2 -0.22 -0.13 0.35 -0.51 4.01 3.51 1o68E1 GLY 114 HA3 -0.42 0.20 0.82 -0.51 4.01 4.11 1o68E1 GLY 115 H -2.91 -0.01 0.09 -0.55 8.43 5.06 1o68E1 GLY 115 HA2 -0.22 0.23 0.53 -0.51 4.01 4.04 1o68E1 GLY 115 HA3 -0.42 -0.10 0.42 -0.51 4.01 3.41 1o68E1 VAL 116 H -0.07 0.08 0.15 -0.55 8.24 7.85 1o68E1 VAL 116 HA -0.26 0.19 0.35 -0.75 4.13 3.65 1o68E1 VAL 116 HB 0.10 -0.07 0.08 -0.04 2.12 2.19 1o68E1 VAL 116 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 1o68E1 VAL 116 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.88 1o68E1 TRP 117 H 0.16 -0.07 -0.34 -0.55 7.97 7.18 1o68E1 TRP 117 HA -0.01 0.08 0.14 -0.75 4.62 4.09 1o68E1 TRP 117 HB2 0.00 0.03 0.07 -0.04 3.23 3.30 1o68E1 TRP 117 HB3 0.01 -0.05 0.03 -0.04 3.23 3.18 1o68E1 TRP 117 HD1 0.02 0.05 0.02 -0.04 7.22 7.26 1o68E1 TRP 117 HE1 0.03 0.05 0.02 -0.04 10.20 10.26 1o68E1 TRP 117 HE3 0.02 -0.00 0.03 -0.04 7.59 7.60 1o68E1 TRP 117 HZ2 0.05 0.08 0.03 -0.04 7.44 7.57 1o68E1 TRP 117 HZ3 0.03 0.04 0.07 -0.04 7.13 7.24 1o68E1 TRP 117 HH2 0.04 0.10 0.06 -0.04 7.19 7.35 1o68E1 ALA 119 HA -0.26 -0.01 0.20 -0.75 4.34 3.52 1o68E1 ALA 119 HB3 -0.25 0.02 -0.05 -0.04 1.41 1.10 1o68E1 GLU 120 H -0.02 0.28 0.14 -0.55 8.60 8.45 1o68E1 GLU 120 HA 0.04 0.09 0.44 -0.75 4.29 4.11 1o68E1 GLU 120 HB2 0.02 0.02 0.13 -0.04 2.09 2.22 1o68E1 GLU 120 HB3 0.03 0.03 0.15 -0.04 1.99 2.16 1o68E1 GLU 120 HG2 0.01 -0.04 -0.08 -0.04 2.34 2.19 1o68E1 GLU 120 HG3 0.04 0.03 0.09 -0.04 2.34 2.47 1o68E1 THR 121 H 0.06 0.20 -0.18 -0.55 8.28 7.81 1o68E1 THR 121 HA 0.11 0.01 0.53 -0.75 4.39 4.29 1o68E1 THR 121 HB 0.12 0.06 -0.08 -0.04 4.32 4.37 1o68E1 THR 121 HG23 0.17 0.02 -0.15 -0.04 1.22 1.22 1o68E1 THR 122 H 0.12 0.11 -0.28 -0.55 8.28 7.67 1o68E1 THR 122 HA 0.11 0.06 0.22 -0.75 4.39 4.02 1o68E1 THR 122 HB 0.16 0.14 0.11 -0.04 4.32 4.69 1o68E1 THR 122 HG23 0.10 0.04 -0.25 -0.04 1.22 1.06 1o68E1 GLU 123 H 0.09 0.38 -0.17 -0.55 8.60 8.35 1o68E1 GLU 123 HA 0.06 0.34 0.37 -0.75 4.29 4.30 1o68E1 GLU 123 HB2 0.05 -0.03 0.16 -0.04 2.09 2.23 1o68E1 GLU 123 HB3 0.08 -0.07 0.12 -0.04 1.99 2.09 1o68E1 GLU 123 HG2 0.04 0.00 -0.13 -0.04 2.34 2.21 1o68E1 GLU 123 HG3 0.03 0.16 0.11 -0.04 2.34 2.60 1o68E1 PHE 124 H 0.23 0.33 -0.20 -0.55 8.34 8.15 1o68E1 PHE 124 HA -0.00 -0.03 0.37 -0.75 4.62 4.21 1o68E1 PHE 124 HB2 0.02 0.02 0.18 -0.04 3.15 3.34 1o68E1 PHE 124 HB3 0.06 0.07 0.13 -0.04 3.06 3.28 1o68E1 PHE 124 HD2 0.04 0.06 -0.07 -0.04 7.28 7.26 1o68E1 PHE 124 HE2 -0.08 -0.03 -0.04 -0.04 7.38 7.19 1o68E1 PHE 124 HZ -0.13 -0.06 -0.03 -0.04 7.32 7.07 1o68E1 LEU 125 H 0.22 0.45 -0.21 -0.55 8.37 8.28 1o68E1 LEU 125 HA 0.20 -0.02 0.52 -0.75 4.35 4.30 1o68E1 LEU 125 HB2 0.14 0.05 0.07 -0.04 1.64 1.86 1o68E1 LEU 125 HB3 0.12 0.15 -0.16 -0.04 1.64 1.71 1o68E1 LEU 125 HG 0.26 -0.01 -0.08 -0.04 1.64 1.77 1o68E1 LEU 125 HD13 0.39 -0.03 -0.14 -0.04 0.93 1.11 1o68E1 LEU 125 HD23 0.09 -0.00 -0.20 -0.04 0.89 0.74 1o68E1 GLN 126 H 0.07 0.60 -0.01 -0.55 8.47 8.58 1o68E1 GLN 126 HA 0.03 0.15 0.16 -0.75 4.36 3.94 1o68E1 GLN 126 HB2 0.02 -0.08 0.08 -0.04 2.15 2.13 1o68E1 GLN 126 HB3 0.04 -0.06 0.06 -0.04 2.02 2.01 1o68E1 GLN 126 HG2 0.04 0.01 -0.03 -0.04 2.40 2.38 1o68E1 GLN 126 HG3 0.03 0.16 0.19 -0.04 2.39 2.74 1o68E1 GLN 126 HE21 0.01 -0.19 -0.02 -0.04 6.97 6.72 1o68E1 GLN 126 HE22 0.02 0.47 0.07 -0.04 7.69 8.20 1o68E1 ARG 128 HA -0.10 -0.18 0.33 -0.75 4.34 3.63 1o68E1 ARG 128 HB2 -0.10 0.14 0.16 -0.04 1.90 2.06 1o68E1 ARG 128 HB3 -0.04 -0.10 0.18 -0.04 1.80 1.80 1o68E1 ARG 128 HG2 -0.39 -0.13 0.10 -0.04 1.67 1.21 1o68E1 ARG 128 HG3 -0.39 -0.01 0.15 -0.04 1.67 1.38 1o68E1 ARG 128 HD2 -1.08 0.30 0.08 -0.04 3.22 2.48 1o68E1 ARG 128 HD3 -1.43 -0.10 0.04 -0.04 3.22 1.68 1o68E1 GLY 129 H -0.00 0.63 0.45 -0.55 8.43 8.96 1o68E1 GLY 129 HA2 0.01 -0.08 0.35 -0.51 4.01 3.78 1o68E1 GLY 129 HA3 0.02 0.01 0.65 -0.51 4.01 4.18 1o68E1 ILE 130 H 0.05 0.60 -0.28 -0.55 8.25 8.07 1o68E1 ILE 130 HA 0.03 0.26 0.90 -0.75 4.18 4.62 1o68E1 ILE 130 HB 0.09 -0.05 -0.14 -0.04 1.89 1.75 1o68E1 ILE 130 HG12 0.01 0.07 -0.22 -0.04 1.49 1.31 1o68E1 ILE 130 HG13 0.11 0.02 -0.43 -0.04 1.21 0.88 1o68E1 ILE 130 HG23 0.01 -0.00 -0.33 -0.04 0.93 0.57 1o68E1 ILE 130 HD13 -0.04 -0.06 -0.15 -0.04 0.88 0.59 1o68E1 PRO 131 HA 0.01 -0.05 0.45 -0.51 4.44 4.34 1o68E1 PRO 131 HB2 0.02 0.09 0.15 -0.04 2.28 2.49 1o68E1 PRO 131 HB3 0.01 -0.10 0.09 -0.04 2.02 1.97 1o68E1 PRO 131 HG2 0.02 0.30 0.14 -0.04 2.03 2.45 1o68E1 PRO 131 HG3 0.01 -0.11 0.05 -0.04 2.03 1.94 1o68E1 PRO 131 HD2 0.02 0.13 0.12 -0.04 3.68 3.91 1o68E1 PRO 131 HD3 0.01 0.36 0.18 -0.04 3.65 4.15 1o68E1 VAL 132 H 0.01 0.03 0.26 -0.55 8.24 8.00 1o68E1 VAL 132 HA -0.01 0.52 1.10 -0.75 4.13 4.99 1o68E1 VAL 132 HB 0.02 -0.09 0.10 -0.04 2.12 2.11 1o68E1 VAL 132 HG13 -0.02 -0.06 -0.29 -0.04 0.97 0.55 1o68E1 VAL 132 HG23 0.04 0.08 -0.18 -0.04 0.95 0.85 1o68E1 CYS 133 H -0.04 0.99 0.35 -0.55 8.50 9.25 1o68E1 CYS 133 HA -0.05 0.16 0.93 -0.75 4.58 4.86 1o68E1 CYS 133 HB2 -0.04 0.08 -0.15 -0.04 2.97 2.82 1o68E1 CYS 133 HB3 -0.04 -0.08 0.03 -0.04 2.97 2.84 1o68E1 ALA 134 H -0.12 0.64 0.18 -0.55 8.40 8.55 1o68E1 ALA 134 HA -0.23 0.10 0.79 -0.75 4.34 4.24 1o68E1 ALA 134 HB3 -0.67 0.01 0.07 -0.04 1.41 0.78 1o68E1 HIS 135 H -0.03 0.75 0.34 -0.55 8.41 8.93 1o68E1 HIS 135 HA -0.08 0.21 0.84 -0.75 4.63 4.85 1o68E1 HIS 135 HB2 -0.06 0.00 -0.07 -0.04 3.26 3.10 1o68E1 HIS 135 HB3 -0.04 -0.09 0.12 -0.04 3.20 3.16 1o68E1 HIS 135 HD2 -0.02 0.24 -0.36 -0.04 6.97 6.78 1o68E1 HIS 135 HE1 0.00 -0.11 -0.07 -0.04 7.75 7.52 1o68E1 ILE 136 H 0.08 0.83 0.20 -0.55 8.25 8.81 1o68E1 ILE 136 HA 0.04 0.04 0.80 -0.75 4.18 4.30 1o68E1 ILE 136 HB 0.03 -0.22 0.05 -0.04 1.89 1.71 1o68E1 ILE 136 HG12 -0.00 0.25 -0.05 -0.04 1.49 1.64 1o68E1 ILE 136 HG13 0.02 -0.00 -0.36 -0.04 1.21 0.83 1o68E1 ILE 136 HG23 -0.01 0.03 -0.31 -0.04 0.93 0.60 1o68E1 ILE 136 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 1o68E1 GLY 137 H 0.06 -0.00 0.08 -0.55 8.43 8.02 1o68E1 GLY 137 HA2 0.05 -0.11 0.33 -0.51 4.01 3.77 1o68E1 GLY 137 HA3 0.05 0.31 0.72 -0.51 4.01 4.58 1o68E1 LEU 138 H 0.04 0.69 0.22 -0.55 8.37 8.78 1o68E1 LEU 138 HA 0.03 -0.05 0.47 -0.75 4.35 4.05 1o68E1 LEU 138 HB2 0.02 0.14 0.10 -0.04 1.64 1.85 1o68E1 LEU 138 HB3 0.04 0.01 0.06 -0.04 1.64 1.70 1o68E1 LEU 138 HG 0.01 -0.02 -0.05 -0.04 1.64 1.53 1o68E1 LEU 138 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 1o68E1 LEU 138 HD23 0.01 -0.02 -0.36 -0.04 0.89 0.47 1o68E1 THR 139 H 0.01 0.16 0.07 -0.55 8.28 7.98 1o68E1 THR 139 HA -0.33 0.28 0.69 -0.75 4.39 4.28 1o68E1 THR 139 HB -0.07 -0.08 -0.02 -0.04 4.32 4.11 1o68E1 THR 139 HG23 -0.05 0.08 -0.26 -0.04 1.22 0.95 1o68E1 PRO 140 HA -0.05 0.07 0.19 -0.51 4.44 4.14 1o68E1 PRO 140 HB2 -0.01 -0.01 -0.05 -0.04 2.28 2.17 1o68E1 PRO 140 HB3 -0.03 0.05 0.05 -0.04 2.02 2.04 1o68E1 PRO 140 HG2 0.06 0.05 -0.02 -0.04 2.03 2.08 1o68E1 PRO 140 HG3 0.03 0.08 -0.05 -0.04 2.03 2.05 1o68E1 PRO 140 HD2 -0.19 0.09 0.10 -0.04 3.68 3.64 1o68E1 PRO 140 HD3 -0.04 0.58 -0.02 -0.04 3.65 4.12 1o68E1 GLN 141 H -0.01 0.18 -0.37 -0.55 8.47 7.72 1o68E1 GLN 141 HA -0.05 0.02 0.42 -0.75 4.36 4.00 1o68E1 GLN 141 HB2 0.16 0.04 -0.01 -0.04 2.15 2.30 1o68E1 GLN 141 HB3 0.26 -0.01 0.02 -0.04 2.02 2.25 1o68E1 GLN 141 HG2 0.22 -0.01 -0.00 -0.04 2.40 2.56 1o68E1 GLN 141 HG3 0.11 -0.02 -0.05 -0.04 2.39 2.39 1o68E1 GLN 141 HE21 0.25 0.44 -0.00 -0.04 6.97 7.62 1o68E1 GLN 141 HE22 0.17 -0.08 -0.01 -0.04 7.69 7.73 1o68E1 SER 142 H 0.01 0.62 -0.15 -0.55 8.46 8.39 1o68E1 SER 142 HA 0.01 0.17 0.88 -0.75 4.49 4.80 1o68E1 SER 142 HB2 0.05 -0.08 0.21 -0.04 3.95 4.09 1o68E1 SER 142 HB3 0.09 0.01 0.05 -0.04 3.93 4.04 1o68E1 VAL 143 H -0.12 0.40 -0.48 -0.55 8.24 7.49 1o68E1 VAL 143 HA -0.12 0.06 0.22 -0.75 4.13 3.53 1o68E1 VAL 143 HB -0.20 0.19 0.16 -0.04 2.12 2.23 1o68E1 VAL 143 HG13 -0.76 -0.01 -0.05 -0.04 0.97 0.11 1o68E1 VAL 143 HG23 -0.25 0.00 -0.02 -0.04 0.95 0.64 1o68E1 PHE 144 H -0.06 0.08 -0.25 -0.55 8.34 7.56 1o68E1 PHE 144 HA -0.04 0.13 0.58 -0.75 4.62 4.54 1o68E1 PHE 144 HB2 -0.07 -0.02 -0.02 -0.04 3.15 3.00 1o68E1 PHE 144 HB3 -0.04 0.02 0.02 -0.04 3.06 3.02 1o68E1 PHE 144 HD2 -0.10 0.03 0.01 -0.04 7.28 7.18 1o68E1 PHE 144 HE2 -0.08 -0.03 -0.02 -0.04 7.38 7.21 1o68E1 PHE 144 HZ -0.06 -0.01 -0.06 -0.04 7.32 7.15 1o68E1 ALA 145 H 0.06 0.11 -0.42 -0.55 8.40 7.60 1o68E1 ALA 145 HA 0.04 0.12 0.50 -0.75 4.34 4.25 1o68E1 ALA 145 HB3 0.02 0.01 0.07 -0.04 1.41 1.47 1o68E1 ALA 158 HA 0.02 0.02 0.24 -0.75 4.34 3.87 1o68E1 ALA 158 HB3 0.01 0.02 0.07 -0.04 1.41 1.47 1o68E1 GLN 159 H 0.02 0.23 0.15 -0.55 8.47 8.32 1o68E1 GLN 159 HA 0.02 0.12 0.42 -0.75 4.36 4.16 1o68E1 GLN 159 HB2 0.02 0.04 0.14 -0.04 2.15 2.30 1o68E1 GLN 159 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 1o68E1 GLN 159 HG2 0.02 0.02 0.01 -0.04 2.40 2.41 1o68E1 GLN 159 HG3 0.02 -0.01 -0.12 -0.04 2.39 2.24 1o68E1 GLN 159 HE21 0.01 0.05 0.01 -0.04 6.97 7.00 1o68E1 GLN 159 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 1o68E1 ALA 160 H 0.03 0.18 -0.07 -0.55 8.40 8.00 1o68E1 ALA 160 HA 0.04 0.09 0.48 -0.75 4.34 4.20 1o68E1 ALA 160 HB3 0.06 0.03 0.06 -0.04 1.41 1.52 1o68E1 LEU 161 H 0.04 0.17 -0.28 -0.55 8.37 7.75 1o68E1 LEU 161 HA 0.04 0.04 0.44 -0.75 4.35 4.11 1o68E1 LEU 161 HB2 0.03 -0.02 0.09 -0.04 1.64 1.70 1o68E1 LEU 161 HB3 0.02 0.13 0.05 -0.04 1.64 1.81 1o68E1 LEU 161 HG 0.03 -0.03 -0.05 -0.04 1.64 1.54 1o68E1 LEU 161 HD13 0.03 0.01 -0.04 -0.04 0.93 0.90 1o68E1 LEU 161 HD23 0.01 0.02 -0.18 -0.04 0.89 0.70 1o68E1 LEU 162 H 0.02 0.45 -0.18 -0.55 8.37 8.12 1o68E1 LEU 162 HA 0.02 0.09 0.43 -0.75 4.35 4.13 1o68E1 LEU 162 HB2 0.02 0.11 0.18 -0.04 1.64 1.90 1o68E1 LEU 162 HB3 0.01 0.03 -0.01 -0.04 1.64 1.63 1o68E1 LEU 162 HG 0.01 -0.03 -0.02 -0.04 1.64 1.56 1o68E1 LEU 162 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1o68E1 LEU 162 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 1o68E1 ASN 163 H 0.02 0.47 -0.16 -0.55 8.53 8.31 1o68E1 ASN 163 HA 0.01 0.04 0.45 -0.75 4.76 4.50 1o68E1 ASN 163 HB2 0.03 0.10 0.23 -0.04 2.88 3.20 1o68E1 ASN 163 HB3 0.02 -0.06 0.03 -0.04 2.79 2.73 1o68E1 ASN 163 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 1o68E1 ASN 163 HD22 0.01 -0.00 0.03 -0.04 7.74 7.74 1o68E1 ASP 164 H 0.02 0.46 -0.17 -0.55 8.40 8.16 1o68E1 ASP 164 HA -0.05 -0.07 0.38 -0.75 4.63 4.14 1o68E1 ASP 164 HB2 0.04 0.18 0.18 -0.04 2.71 3.06 1o68E1 ASP 164 HB3 0.04 0.07 -0.02 -0.04 2.70 2.75 1o68E1 ALA 165 H 0.03 0.53 -0.14 -0.55 8.40 8.28 1o68E1 ALA 165 HA 0.07 0.05 0.43 -0.75 4.34 4.13 1o68E1 ALA 165 HB3 0.02 0.05 0.10 -0.04 1.41 1.54 1o68E1 LYS 166 H 0.01 0.58 -0.08 -0.55 8.42 8.38 1o68E1 LYS 166 HA 0.01 0.06 0.40 -0.75 4.32 4.03 1o68E1 LYS 166 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 1o68E1 LYS 166 HB3 -0.00 -0.05 -0.08 -0.04 1.79 1.62 1o68E1 LYS 166 HG2 0.01 0.04 -0.02 -0.04 1.46 1.45 1o68E1 LYS 166 HG3 0.01 0.09 0.02 -0.04 1.46 1.54 1o68E1 LYS 166 HD2 0.01 -0.06 -0.10 -0.04 1.69 1.50 1o68E1 LYS 166 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 1o68E1 LYS 166 HE2 0.01 0.07 -0.03 -0.04 2.99 2.99 1o68E1 LYS 166 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 1o68E1 ALA 167 H -0.03 0.64 -0.08 -0.55 8.40 8.38 1o68E1 ALA 167 HA -0.06 -0.02 0.53 -0.75 4.34 4.04 1o68E1 ALA 167 HB3 -0.17 0.01 0.12 -0.04 1.41 1.33 1o68E1 HIS 168 H -0.03 0.55 -0.16 -0.55 8.41 8.23 1o68E1 HIS 168 HA -0.02 0.02 0.49 -0.75 4.63 4.36 1o68E1 HIS 168 HB2 -0.03 0.14 0.13 -0.04 3.26 3.45 1o68E1 HIS 168 HB3 -0.03 -0.02 -0.00 -0.04 3.20 3.11 1o68E1 HIS 168 HD2 -0.09 0.01 -0.10 -0.04 6.97 6.75 1o68E1 HIS 168 HE1 -0.13 -0.10 -0.13 -0.04 7.75 7.35 1o68E1 ASP 169 H 0.06 0.51 -0.09 -0.55 8.40 8.33 1o68E1 ASP 169 HA 0.03 0.12 0.43 -0.75 4.63 4.46 1o68E1 ASP 169 HB2 0.03 0.09 0.14 -0.04 2.71 2.92 1o68E1 ASP 169 HB3 0.02 0.04 0.22 -0.04 2.70 2.94 1o68E1 ASP 170 H 0.01 0.68 -0.10 -0.55 8.40 8.44 1o68E1 ASP 170 HA 0.01 0.00 0.30 -0.75 4.63 4.19 1o68E1 ASP 170 HB2 -0.00 -0.07 0.11 -0.04 2.71 2.71 1o68E1 ASP 170 HB3 -0.01 0.11 0.18 -0.04 2.70 2.94 1o68E1 ALA 171 H 0.01 0.36 -0.34 -0.55 8.40 7.87 1o68E1 ALA 171 HA 0.02 -0.01 0.51 -0.75 4.34 4.10 1o68E1 ALA 171 HB3 0.03 -0.05 0.07 -0.04 1.41 1.42 1o68E1 GLY 172 H 0.03 0.42 -0.40 -0.55 8.43 7.94 1o68E1 GLY 172 HA2 0.02 0.03 0.23 -0.51 4.01 3.77 1o68E1 GLY 172 HA3 0.02 0.06 0.46 -0.51 4.01 4.05 1o68E1 ALA 173 H 0.05 0.51 0.04 -0.55 8.40 8.47 1o68E1 ALA 173 HA 0.02 -0.01 0.44 -0.75 4.34 4.04 1o68E1 ALA 173 HB3 0.02 -0.02 -0.05 -0.04 1.41 1.32 1o68E1 ALA 174 H 0.00 0.28 0.38 -0.55 8.40 8.51 1o68E1 ALA 174 HA 0.00 0.09 0.62 -0.75 4.34 4.30 1o68E1 ALA 174 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 1o68E1 VAL 175 H -0.02 0.37 0.19 -0.55 8.24 8.23 1o68E1 VAL 175 HA -0.02 0.36 0.41 -0.75 4.13 4.13 1o68E1 VAL 175 HB -0.03 -0.11 -0.06 -0.04 2.12 1.88 1o68E1 VAL 175 HG13 -0.04 -0.00 -0.36 -0.04 0.97 0.53 1o68E1 VAL 175 HG23 -0.02 0.01 -0.28 -0.04 0.95 0.62 1o68E1 VAL 176 H -0.03 0.66 0.14 -0.55 8.24 8.46 1o68E1 VAL 176 HA -0.07 0.15 0.92 -0.75 4.13 4.38 1o68E1 VAL 176 HB -0.02 0.05 0.09 -0.04 2.12 2.20 1o68E1 VAL 176 HG13 -0.03 -0.04 -0.07 -0.04 0.97 0.80 1o68E1 VAL 176 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.77 1o68E1 LEU 177 H -0.09 0.98 0.20 -0.55 8.37 8.91 1o68E1 LEU 177 HA -0.09 0.36 0.86 -0.75 4.35 4.72 1o68E1 LEU 177 HB2 -0.12 0.01 -0.21 -0.04 1.64 1.28 1o68E1 LEU 177 HB3 -0.20 -0.03 -0.05 -0.04 1.64 1.31 1o68E1 LEU 177 HG -0.17 0.11 -0.13 -0.04 1.64 1.41 1o68E1 LEU 177 HD13 -0.15 -0.01 -0.21 -0.04 0.93 0.51 1o68E1 LEU 177 HD23 -0.68 -0.02 -0.18 -0.04 0.89 -0.02 1o68E1 GLU 179 HA -0.14 0.10 0.40 -0.75 4.29 3.90 1o68E1 GLU 179 HB2 -0.00 -0.04 0.01 -0.04 2.09 2.02 1o68E1 GLU 179 HB3 0.16 0.13 0.15 -0.04 1.99 2.38 1o68E1 GLU 179 HG2 -0.04 -0.08 -0.19 -0.04 2.34 1.99 1o68E1 GLU 179 HG3 -0.18 -0.01 0.01 -0.04 2.34 2.12 1o68E1 CYS 180 H -0.26 0.55 0.32 -0.55 8.50 8.55 1o68E1 CYS 180 HA -0.14 0.19 0.57 -0.75 4.58 4.44 1o68E1 CYS 180 HB2 -0.04 0.07 -0.16 -0.04 2.97 2.80 1o68E1 CYS 180 HB3 -0.02 -0.08 0.20 -0.04 2.97 3.03 1o68E1 VAL 181 H -0.06 0.41 0.20 -0.55 8.24 8.24 1o68E1 VAL 181 HA -0.01 0.12 0.98 -0.75 4.13 4.47 1o68E1 VAL 181 HB -0.02 0.00 -0.05 -0.04 2.12 2.01 1o68E1 VAL 181 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.80 1o68E1 VAL 181 HG23 -0.00 0.05 -0.27 -0.04 0.95 0.69 1o68E1 LEU 182 H 0.00 0.13 0.14 -0.55 8.37 8.10 1o68E1 LEU 182 HA 0.00 0.09 0.43 -0.75 4.35 4.12 1o68E1 LEU 182 HB2 0.00 -0.04 0.19 -0.04 1.64 1.75 1o68E1 LEU 182 HB3 0.00 -0.08 0.03 -0.04 1.64 1.56 1o68E1 LEU 182 HG 0.01 0.05 0.13 -0.04 1.64 1.79 1o68E1 LEU 182 HD13 0.01 0.00 0.05 -0.04 0.93 0.96 1o68E1 LEU 182 HD23 0.01 0.02 0.04 -0.04 0.89 0.92 1o68E1 ALA 183 H -0.00 0.18 0.19 -0.55 8.40 8.22 1o68E1 ALA 183 HA -0.01 0.43 0.16 -0.75 4.34 4.15 1o68E1 ALA 183 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1o68E1 GLU 184 H -0.00 0.04 -0.23 -0.55 8.60 7.86 1o68E1 GLU 184 HA -0.00 0.12 0.38 -0.75 4.29 4.03 1o68E1 LEU 185 H -0.00 0.31 -0.22 -0.55 8.37 7.92 1o68E1 LEU 185 HA 0.00 0.05 0.52 -0.75 4.35 4.17 1o68E1 LEU 185 HB2 0.01 -0.08 0.09 -0.04 1.64 1.61 1o68E1 LEU 185 HB3 0.00 0.12 0.14 -0.04 1.64 1.86 1o68E1 LEU 185 HG 0.01 0.06 -0.15 -0.04 1.64 1.51 1o68E1 LEU 185 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 1o68E1 LEU 185 HD23 0.01 -0.02 0.05 -0.04 0.89 0.89 1o68E1 ALA 186 H -0.01 0.47 -0.18 -0.55 8.40 8.13 1o68E1 ALA 186 HA -0.01 0.00 0.19 -0.75 4.34 3.77 1o68E1 ALA 186 HB3 -0.02 0.03 -0.05 -0.04 1.41 1.32 1o68E1 LYS 187 H -0.01 0.39 -0.34 -0.55 8.42 7.91 1o68E1 LYS 187 HA -0.01 0.20 0.53 -0.75 4.32 4.29 1o68E1 LYS 187 HB2 -0.01 -0.01 0.11 -0.04 1.87 1.92 1o68E1 LYS 187 HB3 -0.00 0.09 0.16 -0.04 1.79 1.99 1o68E1 LYS 187 HG2 -0.00 -0.01 -0.17 -0.04 1.46 1.24 1o68E1 LYS 187 HG3 -0.01 0.09 0.04 -0.04 1.46 1.55 1o68E1 LYS 187 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 1o68E1 LYS 187 HD3 -0.00 -0.06 0.01 -0.04 1.68 1.59 1o68E1 LYS 187 HE2 -0.00 0.02 -0.04 -0.04 2.99 2.92 1o68E1 LYS 187 HE3 -0.00 0.05 -0.01 -0.04 2.99 2.98 1o68E1 LYS 188 H -0.00 0.36 -0.09 -0.55 8.42 8.13 1o68E1 LYS 188 HA -0.00 0.03 0.30 -0.75 4.32 3.90 1o68E1 LYS 188 HB2 0.00 0.01 0.15 -0.04 1.87 1.99 1o68E1 LYS 188 HB3 0.00 0.07 0.17 -0.04 1.79 1.99 1o68E1 LYS 188 HG2 0.00 0.02 -0.15 -0.04 1.46 1.29 1o68E1 LYS 188 HG3 0.00 -0.00 0.03 -0.04 1.46 1.45 1o68E1 LYS 188 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 1o68E1 LYS 188 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1o68E1 LYS 188 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 1o68E1 LYS 188 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1o68E1 VAL 189 H -0.00 0.56 -0.16 -0.55 8.24 8.09 1o68E1 VAL 189 HA 0.00 -0.05 0.35 -0.75 4.13 3.69 1o68E1 VAL 189 HB -0.00 0.09 0.07 -0.04 2.12 2.24 1o68E1 VAL 189 HG13 0.00 0.00 -0.17 -0.04 0.97 0.76 1o68E1 VAL 189 HG23 0.01 0.00 -0.06 -0.04 0.95 0.85 1o68E1 THR 190 H -0.01 0.55 -0.19 -0.55 8.28 8.09 1o68E1 THR 190 HA -0.01 0.03 0.37 -0.75 4.39 4.03 1o68E1 THR 190 HB -0.01 0.10 0.20 -0.04 4.32 4.57 1o68E1 THR 190 HG23 -0.01 0.01 0.03 -0.04 1.22 1.22 1o68E1 GLU 191 H -0.00 0.33 -0.31 -0.55 8.60 8.07 1o68E1 GLU 191 HA -0.00 0.13 0.56 -0.75 4.29 4.23 1o68E1 GLU 191 HB2 -0.00 0.01 0.04 -0.04 2.09 2.10 1o68E1 GLU 191 HB3 -0.00 -0.10 0.03 -0.04 1.99 1.88 1o68E1 GLU 191 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.30 1o68E1 GLU 191 HG3 -0.00 0.27 0.04 -0.04 2.34 2.61 1o68E1 THR 192 H 0.00 0.34 -0.15 -0.55 8.28 7.93 1o68E1 THR 192 HA 0.00 0.02 0.64 -0.75 4.39 4.30 1o68E1 THR 192 HB 0.00 0.03 0.08 -0.04 4.32 4.39 1o68E1 THR 192 HG23 0.00 -0.05 -0.04 -0.04 1.22 1.09 1o68E1 VAL 193 H 0.00 0.49 -0.05 -0.55 8.24 8.13 1o68E1 VAL 193 HA 0.01 -0.00 0.76 -0.75 4.13 4.15 1o68E1 VAL 193 HB 0.01 -0.12 -0.02 -0.04 2.12 1.94 1o68E1 VAL 193 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.78 1o68E1 VAL 193 HG23 -0.00 0.14 -0.10 -0.04 0.95 0.95 1o68E1 SER 194 H 0.01 0.01 0.14 -0.55 8.46 8.07 1o68E1 SER 194 HA 0.00 0.11 0.31 -0.75 4.49 4.16 1o68E1 SER 194 HB2 0.00 -0.03 0.06 -0.04 3.95 3.93 1o68E1 SER 194 HB3 0.00 -0.07 0.10 -0.04 3.93 3.93 1o68E1 CYS 195 H 0.00 -0.11 -0.13 -0.55 8.50 7.72 1o68E1 CYS 195 HA -0.00 0.13 0.60 -0.75 4.58 4.56 1o68E1 CYS 195 HB2 -0.00 0.30 -0.25 -0.04 2.97 2.97 1o68E1 CYS 195 HB3 0.00 0.06 -0.03 -0.04 2.97 2.96 1o68E1 PRO 196 HA -0.01 0.08 0.45 -0.51 4.44 4.45 1o68E1 PRO 196 HB2 -0.01 -0.07 -0.06 -0.04 2.28 2.10 1o68E1 PRO 196 HB3 -0.01 0.13 0.12 -0.04 2.02 2.21 1o68E1 PRO 196 HG2 -0.01 -0.03 -0.03 -0.04 2.03 1.92 1o68E1 PRO 196 HG3 -0.01 0.16 -0.09 -0.04 2.03 2.06 1o68E1 PRO 196 HD2 -0.01 0.44 0.28 -0.04 3.68 4.35 1o68E1 PRO 196 HD3 -0.00 0.08 0.25 -0.04 3.65 3.94 1o68E1 THR 197 H -0.02 0.10 0.27 -0.55 8.28 8.09 1o68E1 THR 197 HA -0.03 0.31 1.09 -0.75 4.39 5.00 1o68E1 THR 197 HB -0.03 0.01 0.10 -0.04 4.32 4.36 1o68E1 THR 197 HG23 -0.01 0.03 -0.09 -0.04 1.22 1.10 1o68E1 ILE 198 H -0.05 0.60 0.31 -0.55 8.25 8.57 1o68E1 ILE 198 HA -0.02 0.18 0.61 -0.75 4.18 4.19 1o68E1 ILE 198 HB -0.06 -0.07 -0.06 -0.04 1.89 1.65 1o68E1 ILE 198 HG12 -0.03 -0.02 -0.57 -0.04 1.49 0.83 1o68E1 ILE 198 HG13 -0.03 0.02 -0.28 -0.04 1.21 0.87 1o68E1 ILE 198 HG23 -0.03 -0.01 -0.36 -0.04 0.93 0.48 1o68E1 ILE 198 HD13 -0.01 0.06 -0.15 -0.04 0.88 0.73 1o68E1 GLY 199 H -0.02 0.71 0.24 -0.55 8.43 8.81 1o68E1 GLY 199 HA2 -0.07 0.18 0.97 -0.51 4.01 4.58 1o68E1 GLY 199 HA3 -0.04 0.00 0.29 -0.51 4.01 3.75 1o68E1 ILE 200 H -0.11 0.27 -0.04 -0.55 8.25 7.82 1o68E1 ILE 200 HA -0.01 0.21 0.75 -0.75 4.18 4.37 1o68E1 ILE 200 HB -0.02 0.22 0.06 -0.04 1.89 2.10 1o68E1 ILE 200 HG12 -0.40 -0.12 -0.02 -0.04 1.49 0.91 1o68E1 ILE 200 HG13 0.07 0.07 0.20 -0.04 1.21 1.51 1o68E1 ILE 200 HG23 -0.14 -0.03 0.04 -0.04 0.93 0.76 1o68E1 ILE 200 HD13 0.13 -0.01 -0.03 -0.04 0.88 0.94 1o68E1 GLY 201 H -0.07 0.30 0.23 -0.55 8.43 8.34 1o68E1 GLY 201 HA2 -0.05 0.19 0.44 -0.51 4.01 4.09 1o68E1 GLY 201 HA3 -0.61 0.01 0.34 -0.51 4.01 3.24 1o68E1 ALA 202 H -0.08 0.10 0.00 -0.55 8.40 7.88 1o68E1 ALA 202 HA -0.05 0.39 0.98 -0.75 4.34 4.91 1o68E1 ALA 202 HB3 -0.06 0.02 -0.04 -0.04 1.41 1.29 1o68E1 GLY 203 H -0.05 0.02 0.10 -0.55 8.43 7.95 1o68E1 GLY 203 HA2 -0.04 0.07 0.26 -0.51 4.01 3.78 1o68E1 GLY 203 HA3 -0.03 0.09 0.72 -0.51 4.01 4.28 1o68E1 ALA 204 H -0.04 0.09 0.13 -0.55 8.40 8.04 1o68E1 ALA 204 HA -0.04 0.28 0.87 -0.75 4.34 4.70 1o68E1 ALA 204 HB3 -0.04 0.05 0.02 -0.04 1.41 1.40 1o68E1 ASP 205 H -0.02 -0.05 -0.11 -0.55 8.40 7.67 1o68E1 ASP 205 HA -0.01 0.20 0.37 -0.75 4.63 4.44 1o68E1 ASP 205 HB2 -0.01 -0.02 -0.01 -0.04 2.71 2.63 1o68E1 ASP 205 HB3 -0.01 0.04 0.15 -0.04 2.70 2.84 1o68E1 CYS 206 H -0.02 0.01 -0.73 -0.55 8.50 7.21 1o68E1 CYS 206 HA -0.02 0.10 0.55 -0.75 4.58 4.46 1o68E1 CYS 206 HB2 -0.02 0.16 -0.13 -0.04 2.97 2.93 1o68E1 CYS 206 HB3 -0.02 -0.04 -0.29 -0.04 2.97 2.58 1o68E1 ASP 207 H -0.02 0.05 0.15 -0.55 8.40 8.04 1o68E1 ASP 207 HA -0.01 0.11 0.24 -0.75 4.63 4.21 1o68E1 ASP 207 HB2 -0.01 0.10 0.31 -0.04 2.71 3.06 1o68E1 ASP 207 HB3 -0.01 0.11 0.23 -0.04 2.70 2.98 1o68E1 GLY 208 H -0.01 0.04 -0.30 -0.55 8.43 7.61 1o68E1 GLY 208 HA2 -0.01 0.08 0.55 -0.51 4.01 4.12 1o68E1 GLY 208 HA3 -0.01 0.05 0.51 -0.51 4.01 4.05 1o68E1 GLN 209 H 0.01 0.71 0.39 -0.55 8.47 9.05 1o68E1 GLN 209 HA 0.05 0.13 1.20 -0.75 4.36 4.99 1o68E1 GLN 209 HB2 0.09 -0.00 0.04 -0.04 2.15 2.24 1o68E1 GLN 209 HB3 0.27 -0.06 0.01 -0.04 2.02 2.20 1o68E1 GLN 209 HG2 0.03 0.04 -0.19 -0.04 2.40 2.23 1o68E1 GLN 209 HG3 0.14 0.08 -0.04 -0.04 2.39 2.53 1o68E1 GLN 209 HE21 -0.03 0.20 0.17 -0.04 6.97 7.27 1o68E1 GLN 209 HE22 -0.01 0.10 -0.06 -0.04 7.69 7.68 1o68E1 VAL 210 H 0.11 0.58 0.40 -0.55 8.24 8.78 1o68E1 VAL 210 HA 0.11 0.24 0.97 -0.75 4.13 4.70 1o68E1 VAL 210 HB 0.01 0.08 -0.27 -0.04 2.12 1.91 1o68E1 VAL 210 HG13 -0.03 -0.02 -0.24 -0.04 0.97 0.64 1o68E1 VAL 210 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 1o68E1 LEU 211 H -0.04 0.37 0.28 -0.55 8.37 8.43 1o68E1 LEU 211 HA 0.09 0.06 0.71 -0.75 4.35 4.45 1o68E1 LEU 211 HB2 -0.33 0.05 0.04 -0.04 1.64 1.36 1o68E1 LEU 211 HB3 -0.07 0.04 0.07 -0.04 1.64 1.64 1o68E1 LEU 211 HG 0.25 0.05 -0.26 -0.04 1.64 1.64 1o68E1 LEU 211 HD13 -0.15 -0.00 0.04 -0.04 0.93 0.77 1o68E1 LEU 211 HD23 0.32 0.03 0.21 -0.04 0.89 1.41 1o68E1 VAL 212 H 0.08 0.10 0.11 -0.55 8.24 7.98 1o68E1 VAL 212 HA 0.05 0.12 0.47 -0.75 4.13 4.02 1o68E1 VAL 212 HB 0.12 -0.07 0.10 -0.04 2.12 2.23 1o68E1 VAL 212 HG13 0.23 0.03 -0.11 -0.04 0.97 1.07 1o68E1 VAL 212 HG23 0.11 0.01 -0.01 -0.04 0.95 1.01 1o68E1 HIS 214 HA -0.14 -0.01 0.26 -0.75 4.63 3.99 1o68E1 HIS 214 HB2 0.23 -0.08 -0.12 -0.04 3.26 3.24 1o68E1 HIS 214 HB3 -0.29 -0.01 -0.13 -0.04 3.20 2.73 1o68E1 HIS 214 HD2 -0.26 0.03 -0.02 -0.04 6.97 6.68 1o68E1 HIS 214 HE1 0.20 -0.07 -0.08 -0.04 7.75 7.75 1o68E1 ASP 215 H 0.22 0.14 -0.77 -0.55 8.40 7.44 1o68E1 ASP 215 HA 0.27 -0.01 0.31 -0.75 4.63 4.45 1o68E1 ASP 215 HB2 0.10 0.21 0.18 -0.04 2.71 3.16 1o68E1 ASP 215 HB3 0.09 -0.08 0.13 -0.04 2.70 2.80 1o68E1 LEU 217 HA -0.00 -0.11 0.24 -0.75 4.35 3.73 1o68E1 LEU 217 HB2 -0.14 0.05 -0.10 -0.04 1.64 1.42 1o68E1 LEU 217 HB3 -0.07 -0.05 0.01 -0.04 1.64 1.48 1o68E1 LEU 217 HG -0.13 0.05 -0.05 -0.04 1.64 1.47 1o68E1 LEU 217 HD13 -0.17 -0.01 -0.03 -0.04 0.93 0.68 1o68E1 LEU 217 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 1o68E1 GLY 218 H 0.02 0.64 -0.19 -0.55 8.43 8.35 1o68E1 GLY 218 HA2 0.04 0.03 0.40 -0.51 4.01 3.96 1o68E1 GLY 218 HA3 0.01 -0.07 0.37 -0.51 4.01 3.81 1o68E1 ILE 219 H -0.11 0.59 -0.10 -0.55 8.25 8.08 1o68E1 ILE 219 HA -0.15 0.07 0.43 -0.75 4.18 3.78 1o68E1 ILE 219 HB -0.59 -0.02 -0.03 -0.04 1.89 1.21 1o68E1 ILE 219 HG12 -0.21 0.18 -0.12 -0.04 1.49 1.29 1o68E1 ILE 219 HG13 -0.36 -0.07 -0.02 -0.04 1.21 0.72 1o68E1 ILE 219 HG23 -0.29 -0.03 -0.02 -0.04 0.93 0.56 1o68E1 ILE 219 HD13 -0.12 -0.00 -0.16 -0.04 0.88 0.56 1o68E1 PHE 220 H 0.01 0.09 -0.20 -0.55 8.34 7.69 1o68E1 PHE 220 HA 0.01 0.16 0.82 -0.75 4.62 4.86 1o68E1 PHE 220 HB2 0.00 -0.01 -0.03 -0.04 3.15 3.07 1o68E1 PHE 220 HB3 0.00 0.05 -0.02 -0.04 3.06 3.05 1o68E1 PHE 220 HD2 0.01 0.01 -0.11 -0.04 7.28 7.15 1o68E1 PHE 220 HE2 0.01 -0.03 -0.14 -0.04 7.38 7.18 1o68E1 PHE 220 HZ -0.13 0.03 -0.04 -0.04 7.32 7.14 1o68E1 PRO 221 HA 0.05 0.07 0.41 -0.51 4.44 4.47 1o68E1 PRO 221 HB2 0.04 -0.05 -0.00 -0.04 2.28 2.22 1o68E1 PRO 221 HB3 0.04 0.01 0.08 -0.04 2.02 2.11 1o68E1 PRO 221 HG2 0.07 0.00 0.02 -0.04 2.03 2.09 1o68E1 PRO 221 HG3 0.06 0.00 0.06 -0.04 2.03 2.11 1o68E1 PRO 221 HD2 0.23 0.06 0.20 -0.04 3.68 4.13 1o68E1 PRO 221 HD3 0.10 0.21 0.21 -0.04 3.65 4.13 1o68E1 GLY 222 H 0.03 -0.00 0.11 -0.55 8.43 8.03 1o68E1 GLY 222 HA2 0.02 -0.10 0.36 -0.51 4.01 3.77 1o68E1 GLY 222 HA3 0.02 0.10 0.52 -0.51 4.01 4.14 1o68E1 LYS 223 H 0.00 -0.02 0.12 -0.55 8.42 7.97 1o68E1 LYS 223 HA 0.01 0.02 0.35 -0.75 4.32 3.94 1o68E1 LYS 223 HB2 -0.01 -0.08 0.13 -0.04 1.87 1.87 1o68E1 LYS 223 HB3 -0.01 0.18 0.01 -0.04 1.79 1.92 1o68E1 LYS 223 HG2 -0.00 -0.00 0.05 -0.04 1.46 1.46 1o68E1 LYS 223 HG3 0.00 0.03 0.09 -0.04 1.46 1.54 1o68E1 LYS 223 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 1o68E1 LYS 223 HD3 -0.00 -0.03 0.06 -0.04 1.68 1.67 1o68E1 LYS 223 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.97 1o68E1 LYS 223 HE3 0.00 0.03 0.01 -0.04 2.99 3.00 1o68E1 THR 224 H 0.00 0.05 0.15 -0.55 8.28 7.94 1o68E1 THR 224 HA -0.01 0.21 0.79 -0.75 4.39 4.62 1o68E1 THR 224 HB 0.00 0.17 -0.05 -0.04 4.32 4.40 1o68E1 THR 224 HG23 0.02 -0.05 0.05 -0.04 1.22 1.20 1o68E1 ALA 225 H -0.14 0.09 0.11 -0.55 8.40 7.92 1o68E1 ALA 225 HA -0.20 0.07 0.36 -0.75 4.34 3.82 1o68E1 ALA 225 HB3 -0.68 -0.00 0.10 -0.04 1.41 0.79 1o68E1 LYS 226 H -0.20 0.10 0.18 -0.55 8.42 7.94 1o68E1 LYS 226 HA -0.01 0.15 0.42 -0.75 4.32 4.13 1o68E1 LYS 226 HB2 -0.00 -0.01 0.15 -0.04 1.87 1.97 1o68E1 LYS 226 HB3 0.05 -0.07 0.12 -0.04 1.79 1.85 1o68E1 LYS 226 HG2 0.08 0.06 -0.12 -0.04 1.46 1.43 1o68E1 LYS 226 HG3 0.02 0.02 0.13 -0.04 1.46 1.59 1o68E1 LYS 226 HD2 0.03 -0.04 0.03 -0.04 1.69 1.67 1o68E1 LYS 226 HD3 0.09 -0.02 -0.04 -0.04 1.68 1.66 1o68E1 LYS 226 HE2 0.04 -0.15 -0.07 -0.04 2.99 2.77 1o68E1 LYS 226 HE3 0.01 0.06 0.08 -0.04 2.99 3.09 1o68E1 PHE 227 H -0.56 -0.01 -0.19 -0.55 8.34 7.03 1o68E1 PHE 227 HA 0.22 0.14 0.72 -0.75 4.62 4.94 1o68E1 PHE 227 HB2 0.09 -0.07 0.27 -0.04 3.15 3.40 1o68E1 PHE 227 HB3 0.07 0.04 0.07 -0.04 3.06 3.20 1o68E1 PHE 227 HD2 0.08 0.04 -0.12 -0.04 7.28 7.24 1o68E1 PHE 227 HE2 0.04 0.02 -0.02 -0.04 7.38 7.38 1o68E1 PHE 227 HZ 0.03 0.02 -0.03 -0.04 7.32 7.31 1o68E1 VAL 228 H -0.07 0.40 -0.55 -0.55 8.24 7.46 1o68E1 VAL 228 HA 0.26 0.18 0.93 -0.75 4.13 4.75 1o68E1 VAL 228 HB -0.05 0.04 0.02 -0.04 2.12 2.08 1o68E1 VAL 228 HG13 0.06 0.01 -0.07 -0.04 0.97 0.93 1o68E1 VAL 228 HG23 -0.16 -0.04 -0.06 -0.04 0.95 0.65 1o68E1 LYS 229 H 0.01 0.23 0.11 -0.55 8.42 8.22 1o68E1 LYS 229 HA 0.04 0.15 0.87 -0.75 4.32 4.63 1o68E1 LYS 229 HB2 -0.20 -0.04 -0.11 -0.04 1.87 1.47 1o68E1 LYS 229 HB3 -0.39 0.01 -0.01 -0.04 1.79 1.36 1o68E1 LYS 229 HG2 -0.94 0.08 -0.56 -0.04 1.46 -0.00 1o68E1 LYS 229 HG3 -0.19 -0.03 -0.07 -0.04 1.46 1.13 1o68E1 LYS 229 HD2 0.09 -0.08 -0.10 -0.04 1.69 1.56 1o68E1 LYS 229 HD3 -0.45 0.00 -0.15 -0.04 1.68 1.04 1o68E1 LYS 229 HE2 -0.90 0.09 -0.18 -0.04 2.99 1.96 1o68E1 LYS 229 HE3 -0.24 -0.01 -0.10 -0.04 2.99 2.60 1o68E1 ASN 230 H -0.05 0.12 0.06 -0.55 8.53 8.11 1o68E1 ASN 230 HA 0.03 0.15 0.46 -0.75 4.76 4.65 1o68E1 ASN 230 HB2 0.01 -0.01 0.09 -0.04 2.88 2.93 1o68E1 ASN 230 HB3 -0.03 -0.06 0.17 -0.04 2.79 2.82 1o68E1 ASN 230 HD21 0.01 0.07 -0.05 -0.04 7.03 7.03 1o68E1 ASN 230 HD22 0.01 -0.04 0.03 -0.04 7.74 7.70 1o68E1 PHE 231 H 0.20 0.22 0.04 -0.55 8.34 8.25 1o68E1 PHE 231 HA 0.05 0.18 0.53 -0.75 4.62 4.63 1o68E1 PHE 231 HB2 -0.07 0.01 0.08 -0.04 3.15 3.13 1o68E1 PHE 231 HB3 -0.03 0.17 0.18 -0.04 3.06 3.34 1o68E1 PHE 231 HD2 -0.07 0.09 -0.12 -0.04 7.28 7.13 1o68E1 PHE 231 HE2 -0.40 -0.02 -0.17 -0.04 7.38 6.75 1o68E1 PHE 231 HZ -0.29 -0.04 -0.12 -0.04 7.32 6.83 1o68E1 GLN 233 HA 0.00 -0.12 0.28 -0.75 4.36 3.77 1o68E1 GLN 233 HB2 -0.01 -0.00 0.05 -0.04 2.15 2.15 1o68E1 GLN 233 HB3 -0.03 0.11 -0.02 -0.04 2.02 2.04 1o68E1 GLY 234 H -0.05 0.08 0.12 -0.55 8.43 8.04 1o68E1 GLY 234 HA2 -0.14 -0.07 0.31 -0.51 4.01 3.61 1o68E1 GLY 234 HA3 -0.28 0.14 0.30 -0.51 4.01 3.66 1o68E1 HIS 235 H 0.01 0.22 -0.25 -0.55 8.41 7.85 1o68E1 HIS 235 HA 0.02 0.13 0.80 -0.75 4.63 4.82 1o68E1 HIS 235 HB2 0.03 0.12 -0.04 -0.04 3.26 3.33 1o68E1 HIS 235 HB3 0.03 -0.18 0.05 -0.04 3.20 3.05 1o68E1 HIS 235 HD2 0.03 -0.11 -0.00 -0.04 6.97 6.84 1o68E1 HIS 235 HE1 0.10 -0.02 -0.03 -0.04 7.75 7.75 1o68E1 ASP 236 H 0.10 0.16 0.07 -0.55 8.40 8.18 1o68E1 ASP 236 HA 0.04 0.26 0.88 -0.75 4.63 5.06 1o68E1 ASP 236 HB2 0.02 0.00 0.17 -0.04 2.71 2.87 1o68E1 ASP 236 HB3 0.02 0.02 -0.04 -0.04 2.70 2.66 1o68E1 SER 237 H 0.08 0.28 -0.21 -0.55 8.46 8.06 1o68E1 SER 237 HA 0.02 0.14 0.49 -0.75 4.49 4.38 1o68E1 SER 237 HB2 0.00 0.02 0.15 -0.04 3.95 4.07 1o68E1 SER 237 HB3 0.02 0.17 -0.20 -0.04 3.93 3.87 1o68E1 VAL 238 H 0.01 0.20 0.11 -0.55 8.24 8.02 1o68E1 VAL 238 HA 0.02 0.17 0.41 -0.75 4.13 3.98 1o68E1 VAL 238 HB 0.01 -0.05 0.14 -0.04 2.12 2.18 1o68E1 VAL 238 HG13 0.12 0.04 -0.07 -0.04 0.97 1.01 1o68E1 VAL 238 HG23 0.07 0.02 0.03 -0.04 0.95 1.03 1o68E1 GLN 239 H -0.02 0.07 -0.07 -0.55 8.47 7.91 1o68E1 GLN 239 HA -0.03 0.17 0.32 -0.75 4.36 4.07 1o68E1 GLN 239 HB2 -0.03 0.08 -0.03 -0.04 2.15 2.14 1o68E1 GLN 239 HB3 -0.03 0.11 0.10 -0.04 2.02 2.17 1o68E1 GLN 239 HG2 -0.02 -0.11 0.01 -0.04 2.40 2.25 1o68E1 GLN 239 HG3 -0.02 0.08 0.01 -0.04 2.39 2.42 1o68E1 GLN 239 HE21 -0.05 0.00 0.04 -0.04 6.97 6.91 1o68E1 GLN 239 HE22 -0.04 0.08 0.03 -0.04 7.69 7.72 1o68E1 ALA 240 H -0.03 0.04 -0.40 -0.55 8.40 7.46 1o68E1 ALA 240 HA -0.08 0.09 0.47 -0.75 4.34 4.06 1o68E1 ALA 240 HB3 -0.01 0.01 0.08 -0.04 1.41 1.45 1o68E1 ALA 241 H -0.10 0.34 -0.12 -0.55 8.40 7.97 1o68E1 ALA 241 HA -0.36 0.18 0.39 -0.75 4.34 3.80 1o68E1 ALA 241 HB3 0.02 -0.02 0.07 -0.04 1.41 1.44 1o68E1 VAL 242 H -0.07 0.40 -0.21 -0.55 8.24 7.80 1o68E1 VAL 242 HA -0.11 0.07 0.60 -0.75 4.13 3.94 1o68E1 VAL 242 HB -0.04 0.05 0.10 -0.04 2.12 2.19 1o68E1 VAL 242 HG13 -0.04 0.02 -0.13 -0.04 0.97 0.78 1o68E1 VAL 242 HG23 -0.06 0.03 -0.04 -0.04 0.95 0.84 1o68E1 ARG 243 H -0.08 0.44 -0.04 -0.55 8.46 8.23 1o68E1 ARG 243 HA -0.05 0.22 0.45 -0.75 4.34 4.21 1o68E1 ARG 243 HB2 -0.07 0.01 0.27 -0.04 1.90 2.08 1o68E1 ARG 243 HB3 -0.04 -0.08 0.03 -0.04 1.80 1.68 1o68E1 ARG 243 HG2 -0.03 0.12 0.13 -0.04 1.67 1.85 1o68E1 ARG 243 HG3 -0.04 0.07 0.15 -0.04 1.67 1.81 1o68E1 ARG 243 HD2 -0.02 -0.04 0.01 -0.04 3.22 3.14 1o68E1 ARG 243 HD3 -0.02 0.00 -0.00 -0.04 3.22 3.16 1o68E1 ALA 244 H -0.12 0.52 -0.24 -0.55 8.40 8.02 1o68E1 ALA 244 HA 0.05 -0.04 0.41 -0.75 4.34 4.01 1o68E1 ALA 244 HB3 0.14 0.04 0.06 -0.04 1.41 1.61 1o68E1 TYR 245 H -0.19 0.33 -0.35 -0.55 8.29 7.54 1o68E1 TYR 245 HA -1.46 -0.04 0.37 -0.75 4.56 2.67 1o68E1 TYR 245 HB2 -1.20 -0.01 0.13 -0.04 3.06 1.94 1o68E1 TYR 245 HB3 -0.46 0.23 0.23 -0.04 2.98 2.93 1o68E1 TYR 245 HD2 -0.73 0.01 -0.06 -0.04 7.15 6.32 1o68E1 TYR 245 HE2 -0.17 -0.01 -0.08 -0.04 6.85 6.55 1o68E1 VAL 246 H -0.12 0.62 -0.09 -0.55 8.24 8.10 1o68E1 VAL 246 HA -0.36 0.01 0.36 -0.75 4.13 3.38 1o68E1 VAL 246 HB -0.08 0.10 0.14 -0.04 2.12 2.24 1o68E1 VAL 246 HG13 -0.07 -0.01 -0.07 -0.04 0.97 0.78 1o68E1 VAL 246 HG23 -0.01 0.11 -0.07 -0.04 0.95 0.94 1o68E1 ALA 247 H -0.09 0.53 -0.20 -0.55 8.40 8.10 1o68E1 ALA 247 HA -0.04 0.03 0.46 -0.75 4.34 4.04 1o68E1 ALA 247 HB3 0.01 0.00 0.13 -0.04 1.41 1.50 1o68E1 GLU 248 H 0.00 0.78 -0.00 -0.55 8.60 8.84 1o68E1 GLU 248 HA 0.08 -0.07 0.34 -0.75 4.29 3.90 1o68E1 GLU 248 HB2 0.24 0.15 0.04 -0.04 2.09 2.47 1o68E1 GLU 248 HB3 0.29 -0.16 -0.04 -0.04 1.99 2.03 1o68E1 GLU 248 HG2 0.17 -0.09 -0.01 -0.04 2.34 2.38 1o68E1 GLU 248 HG3 0.39 0.27 0.02 -0.04 2.34 2.98 1o68E1 VAL 249 H -0.21 0.52 -0.39 -0.55 8.24 7.61 1o68E1 VAL 249 HA 0.01 0.18 0.55 -0.75 4.13 4.11 1o68E1 VAL 249 HB -0.32 0.16 0.11 -0.04 2.12 2.03 1o68E1 VAL 249 HG13 -0.10 0.01 -0.27 -0.04 0.97 0.57 1o68E1 VAL 249 HG23 -0.73 0.05 -0.04 -0.04 0.95 0.18 1o68E1 LYS 250 H -0.09 0.50 -0.04 -0.55 8.42 8.24 1o68E1 LYS 250 HA -0.03 0.10 0.57 -0.75 4.32 4.21 1o68E1 LYS 250 HB2 -0.04 0.02 0.23 -0.04 1.87 2.05 1o68E1 LYS 250 HB3 -0.03 -0.09 0.09 -0.04 1.79 1.72 1o68E1 LYS 250 HG2 -0.04 0.13 0.07 -0.04 1.46 1.57 1o68E1 LYS 250 HG3 -0.08 0.07 0.06 -0.04 1.46 1.47 1o68E1 LYS 250 HD2 -0.04 -0.07 -0.03 -0.04 1.69 1.51 1o68E1 LYS 250 HD3 -0.03 -0.09 0.02 -0.04 1.68 1.54 1o68E1 LYS 250 HE2 -0.06 -0.02 0.02 -0.04 2.99 2.89 1o68E1 LYS 250 HE3 -0.03 -0.06 0.02 -0.04 2.99 2.88 1o68E1 ALA 251 H -0.00 0.67 0.00 -0.55 8.40 8.52 1o68E1 ALA 251 HA 0.01 0.02 0.32 -0.75 4.34 3.93 1o68E1 ALA 251 HB3 0.03 -0.06 0.06 -0.04 1.41 1.40 1o68E1 LYS 252 H 0.02 0.28 -0.77 -0.55 8.42 7.39 1o68E1 LYS 252 HA 0.01 0.23 0.21 -0.75 4.32 4.02 1o68E1 LYS 252 HB2 0.01 0.15 0.16 -0.04 1.87 2.15 1o68E1 LYS 252 HB3 0.01 -0.14 0.18 -0.04 1.79 1.79 1o68E1 LYS 252 HG2 -0.00 0.15 -0.00 -0.04 1.46 1.56 1o68E1 LYS 252 HG3 0.00 0.06 -0.19 -0.04 1.46 1.29 1o68E1 THR 253 H 0.07 0.19 -0.18 -0.55 8.28 7.81 1o68E1 THR 253 HA 0.07 0.06 0.44 -0.75 4.39 4.20 1o68E1 THR 253 HB 0.13 -0.10 -0.01 -0.04 4.32 4.29 1o68E1 THR 253 HG23 0.06 0.01 -0.08 -0.04 1.22 1.16 1o68E1 PHE 254 H 0.18 0.62 -0.08 -0.55 8.34 8.51 1o68E1 PHE 254 HA 0.13 -0.12 0.66 -0.75 4.62 4.54 1o68E1 PHE 254 HB2 0.22 -0.06 -0.21 -0.04 3.15 3.05 1o68E1 PHE 254 HB3 0.08 0.08 -0.26 -0.04 3.06 2.92 1o68E1 PHE 254 HD2 0.02 0.02 -0.20 -0.04 7.28 7.08 1o68E1 PHE 254 HE2 -0.43 -0.01 -0.12 -0.04 7.38 6.78 1o68E1 PHE 254 HZ 0.03 0.15 0.10 -0.04 7.32 7.56 1o68E1 PRO 255 HA -1.61 -0.02 0.34 -0.51 4.44 2.65 1o68E1 PRO 255 HB2 -0.24 0.06 -0.13 -0.04 2.28 1.92 1o68E1 PRO 255 HB3 -0.86 0.06 0.08 -0.04 2.02 1.26 1o68E1 PRO 255 HG2 -0.16 -0.12 -0.26 -0.04 2.03 1.45 1o68E1 PRO 255 HG3 -0.18 -0.06 -0.12 -0.04 2.03 1.62 1o68E1 PRO 255 HD2 -0.13 0.14 0.05 -0.04 3.68 3.69 1o68E1 PRO 255 HD3 -0.22 0.12 0.21 -0.04 3.65 3.73 1o68E1 ALA 256 H 0.54 0.02 0.10 -0.55 8.40 8.50 1o68E1 ALA 256 HA 0.04 0.35 0.64 -0.75 4.34 4.62 1o68E1 ALA 256 HB3 0.09 -0.01 0.14 -0.04 1.41 1.58 1o68E1 ALA 257 H -0.02 0.19 0.16 -0.55 8.40 8.19 1o68E1 ALA 257 HA -0.02 0.11 0.20 -0.75 4.34 3.88 1o68E1 ALA 257 HB3 -0.02 0.02 0.09 -0.04 1.41 1.46 1o68E1 GLU 258 H -0.16 0.07 -0.19 -0.55 8.60 7.76 1o68E1 GLU 258 HA -0.09 0.08 0.48 -0.75 4.29 4.00 1o68E1 GLU 258 HB2 -0.21 0.07 0.08 -0.04 2.09 1.99 1o68E1 GLU 258 HB3 -0.15 -0.03 0.08 -0.04 1.99 1.85 1o68E1 GLU 258 HG2 -0.37 -0.15 0.01 -0.04 2.34 1.79 1o68E1 GLU 258 HG3 -1.36 0.13 -0.11 -0.04 2.34 0.95 1o68E1 HIS 259 H -0.19 0.20 -0.47 -0.55 8.41 7.41 1o68E1 HIS 259 HA 0.08 0.51 0.53 -0.75 4.63 5.00 1o68E1 HIS 259 HB2 -0.15 -0.00 0.02 -0.04 3.26 3.10 1o68E1 HIS 259 HB3 0.08 0.03 0.18 -0.04 3.20 3.44 1o68E1 HIS 259 HD2 0.14 0.35 -0.24 -0.04 6.97 7.18 1o68E1 HIS 259 HE1 0.22 0.04 -0.05 -0.04 7.75 7.92 1o68E1 ILE 260 H 0.02 0.27 -0.75 -0.55 8.25 7.24 1o68E1 ILE 260 HA 0.06 0.12 0.54 -0.75 4.18 4.13 1o68E1 ILE 260 HB 0.00 0.16 -0.04 -0.04 1.89 1.96 1o68E1 ILE 260 HG12 -0.01 -0.16 -0.08 -0.04 1.49 1.19 1o68E1 ILE 260 HG13 0.00 0.10 -0.70 -0.04 1.21 0.58 1o68E1 ILE 260 HG23 0.00 -0.03 0.00 -0.04 0.93 0.86 1o68E1 ILE 260 HD13 -0.03 0.03 -0.24 -0.04 0.88 0.59