============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 10 1.040 17.566 34.876 56.891 -99.200 -91.000 TRP6 10 1.020 15.448 34.252 56.043 -99.200 -91.000 PHE 31 1.000 16.016 22.599 65.054 -99.200 -91.000 HIS 33 0.900 16.791 22.116 72.029 -99.200 -91.000 PHE 43 1.000 10.867 46.566 57.250 -99.200 -91.000 HIS 45 0.900 13.363 38.868 50.114 -99.200 -91.000 PHE 58 1.000 12.691 27.962 62.635 -99.200 -91.000 PHE 72 1.000 6.844 59.624 60.487 -99.200 -91.000 TYR 84 0.840 1.755 40.514 56.101 -99.200 -91.000 TRP 88 1.040 8.813 36.853 68.536 -99.200 -91.000 TRP6 88 1.020 10.656 36.512 69.988 -99.200 -91.000 HIS 93 0.900 22.597 44.633 63.627 -99.200 -91.000 TYR 99 0.840 26.916 51.089 58.659 -99.200 -91.000 TYR 100 0.840 21.129 52.999 57.600 -99.200 -91.000 PHE 119 1.000 5.383 44.321 67.097 -99.200 -91.000 HIS 120 0.900 7.560 37.550 73.221 -99.200 -91.000 TRP 157 1.040 12.488 45.162 82.181 -99.200 -91.000 TRP6 157 1.020 14.615 45.049 81.161 -99.200 -91.000 TYR 164 0.840 28.522 41.702 74.214 -99.200 -91.000 TRP 168 1.040 34.992 43.798 69.895 -99.200 -91.000 TRP6 168 1.020 35.279 41.474 70.252 -99.200 -91.000 HIS 185 0.900 25.919 37.047 76.831 -99.200 -91.000 TRP 191 1.040 22.621 48.313 85.419 -99.200 -91.000 TRP6 191 1.020 20.472 48.661 84.498 -99.200 -91.000 TYR 208 0.840 28.772 36.170 70.995 -99.200 -91.000 TYR 221 0.840 22.630 27.199 75.306 -99.200 -91.000 PHE 229 1.000 24.613 30.470 70.207 -99.200 -91.000 PHE 240 1.000 19.184 29.893 62.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ci1A1 LYS 4 HA 0.00 0.04 0.24 -0.75 4.32 3.85 1ci1A1 LYS 4 HB2 0.00 -0.14 0.07 -0.04 1.87 1.76 1ci1A1 LYS 4 HB3 0.02 0.11 -0.07 -0.04 1.79 1.81 1ci1A1 LYS 4 HG2 -0.06 0.07 0.07 -0.04 1.46 1.51 1ci1A1 LYS 4 HG3 -0.07 -0.14 0.06 -0.04 1.46 1.27 1ci1A1 LYS 4 HD2 -0.21 -0.08 0.00 -0.04 1.69 1.37 1ci1A1 LYS 4 HD3 -0.17 0.04 -0.02 -0.04 1.68 1.49 1ci1A1 LYS 4 HE2 -0.23 -0.07 -0.12 -0.04 2.99 2.53 1ci1A1 LYS 4 HE3 -0.20 -0.20 0.03 -0.04 2.99 2.58 1ci1A1 PRO 5 HA 0.05 -0.01 0.58 -0.51 4.44 4.55 1ci1A1 PRO 5 HB2 0.06 0.03 0.05 -0.04 2.28 2.38 1ci1A1 PRO 5 HB3 0.05 -0.05 0.13 -0.04 2.02 2.11 1ci1A1 PRO 5 HG2 0.06 -0.04 -0.14 -0.04 2.03 1.87 1ci1A1 PRO 5 HG3 0.05 0.19 -0.17 -0.04 2.03 2.06 1ci1A1 PRO 5 HD2 0.03 0.02 0.11 -0.04 3.68 3.80 1ci1A1 PRO 5 HD3 0.03 0.18 0.16 -0.04 3.65 3.97 1ci1A1 GLN 6 H 0.05 0.00 0.12 -0.55 8.47 8.11 1ci1A1 GLN 6 HA 0.05 0.10 0.37 -0.75 4.36 4.12 1ci1A1 GLN 6 HB2 0.04 -0.08 0.11 -0.04 2.15 2.18 1ci1A1 GLN 6 HB3 0.05 -0.03 0.10 -0.04 2.02 2.10 1ci1A1 GLN 6 HG2 -0.01 0.25 -0.26 -0.04 2.40 2.33 1ci1A1 GLN 6 HG3 -0.01 -0.08 -0.20 -0.04 2.39 2.06 1ci1A1 GLN 6 HE21 -0.01 -0.00 -0.11 -0.04 6.97 6.80 1ci1A1 GLN 6 HE22 -0.03 -0.06 -0.17 -0.04 7.69 7.39 1ci1A1 PRO 7 HA 0.08 0.26 0.59 -0.51 4.44 4.85 1ci1A1 PRO 7 HB2 -0.09 -0.12 -0.02 -0.04 2.28 2.00 1ci1A1 PRO 7 HB3 0.16 0.05 0.07 -0.04 2.02 2.26 1ci1A1 PRO 7 HG2 -0.01 -0.09 0.19 -0.04 2.03 2.09 1ci1A1 PRO 7 HG3 0.09 0.18 0.16 -0.04 2.03 2.43 1ci1A1 PRO 7 HD2 0.04 0.13 0.27 -0.04 3.68 4.08 1ci1A1 PRO 7 HD3 0.12 0.19 0.18 -0.04 3.65 4.10 1ci1A1 ILE 8 H -0.00 0.49 0.39 -0.55 8.25 8.58 1ci1A1 ILE 8 HA -0.10 0.32 1.10 -0.75 4.18 4.75 1ci1A1 ILE 8 HB 0.05 -0.05 0.03 -0.04 1.89 1.89 1ci1A1 ILE 8 HG12 -0.00 0.01 -0.07 -0.04 1.49 1.39 1ci1A1 ILE 8 HG13 0.06 0.15 -0.38 -0.04 1.21 1.01 1ci1A1 ILE 8 HG23 -0.03 -0.02 -0.32 -0.04 0.93 0.51 1ci1A1 ILE 8 HD13 0.27 -0.03 -0.13 -0.04 0.88 0.96 1ci1A1 ALA 9 H -0.18 0.70 0.25 -0.55 8.40 8.63 1ci1A1 ALA 9 HA 0.07 0.04 0.93 -0.75 4.34 4.62 1ci1A1 ALA 9 HB3 -0.26 -0.00 0.01 -0.04 1.41 1.12 1ci1A1 ALA 10 H 0.15 0.66 0.29 -0.55 8.40 8.94 1ci1A1 ALA 10 HA 0.00 0.36 1.20 -0.75 4.34 5.16 1ci1A1 ALA 10 HB3 0.01 -0.01 -0.05 -0.04 1.41 1.32 1ci1A1 ALA 11 H -0.15 0.90 0.42 -0.55 8.40 9.02 1ci1A1 ALA 11 HA -0.29 0.14 1.01 -0.75 4.34 4.45 1ci1A1 ALA 11 HB3 -0.82 -0.01 0.10 -0.04 1.41 0.65 1ci1A1 ASN 12 H -0.09 0.92 0.28 -0.55 8.53 9.09 1ci1A1 ASN 12 HA -0.19 0.21 0.95 -0.75 4.76 4.98 1ci1A1 ASN 12 HB2 -0.05 0.04 -0.11 -0.04 2.88 2.72 1ci1A1 ASN 12 HB3 -0.02 -0.06 0.04 -0.04 2.79 2.70 1ci1A1 ASN 12 HD21 -0.40 -0.04 -0.05 -0.04 7.03 6.50 1ci1A1 ASN 12 HD22 -0.05 -0.02 -0.09 -0.04 7.74 7.54 1ci1A1 TRP 13 H -0.14 0.53 0.09 -0.55 7.97 7.90 1ci1A1 TRP 13 HA -0.09 0.05 0.34 -0.75 4.62 4.17 1ci1A1 TRP 13 HB2 -0.06 0.11 0.11 -0.04 3.23 3.35 1ci1A1 TRP 13 HB3 -0.05 -0.03 0.02 -0.04 3.23 3.13 1ci1A1 TRP 13 HD1 -0.15 -0.04 -0.41 -0.04 7.22 6.58 1ci1A1 TRP 13 HE1 -0.22 0.24 -0.13 -0.04 10.20 10.06 1ci1A1 TRP 13 HE3 -0.03 -0.10 0.00 -0.04 7.59 7.42 1ci1A1 TRP 13 HZ2 -0.07 0.06 -0.08 -0.04 7.44 7.31 1ci1A1 TRP 13 HZ3 -0.04 -0.00 -0.04 -0.04 7.13 7.01 1ci1A1 TRP 13 HH2 -0.05 0.04 -0.06 -0.04 7.19 7.08 1ci1A1 LYS 14 H 0.01 0.03 -0.42 -0.55 8.42 7.50 1ci1A1 LYS 14 HA -0.06 0.01 0.20 -0.75 4.32 3.71 1ci1A1 LYS 14 HB2 0.02 0.19 -0.17 -0.04 1.87 1.87 1ci1A1 LYS 14 HB3 -0.02 -0.14 0.13 -0.04 1.79 1.72 1ci1A1 LYS 14 HG2 -0.15 -0.02 -0.07 -0.04 1.46 1.19 1ci1A1 LYS 14 HG3 -0.01 0.24 -0.27 -0.04 1.46 1.38 1ci1A1 LYS 14 HD2 0.01 0.00 -0.06 -0.04 1.69 1.59 1ci1A1 LYS 14 HD3 -0.04 -0.01 -0.03 -0.04 1.68 1.56 1ci1A1 LYS 14 HE2 -0.14 0.01 -0.04 -0.04 2.99 2.77 1ci1A1 LYS 14 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92 1ci1A1 CYS 15 H 0.00 0.10 0.08 -0.55 8.50 8.13 1ci1A1 CYS 15 HA 0.01 0.09 0.65 -0.75 4.58 4.58 1ci1A1 CYS 15 HB2 0.00 -0.05 0.10 -0.04 2.97 2.99 1ci1A1 CYS 15 HB3 0.01 0.00 0.24 -0.04 2.97 3.19 1ci1A1 ASN 16 H 0.08 0.51 -0.06 -0.55 8.53 8.51 1ci1A1 ASN 16 HA 0.01 0.10 0.70 -0.75 4.76 4.82 1ci1A1 ASN 16 HB2 0.00 0.23 -0.05 -0.04 2.88 3.02 1ci1A1 ASN 16 HB3 -0.06 -0.11 0.06 -0.04 2.79 2.65 1ci1A1 ASN 16 HD21 0.01 -0.11 -0.16 -0.04 7.03 6.73 1ci1A1 ASN 16 HD22 0.03 0.51 -0.16 -0.04 7.74 8.08 1ci1A1 GLY 17 H -0.05 0.10 0.09 -0.55 8.43 8.03 1ci1A1 GLY 17 HA2 -0.23 -0.01 0.37 -0.51 4.01 3.62 1ci1A1 GLY 17 HA3 -0.17 0.24 0.92 -0.51 4.01 4.49 1ci1A1 SER 18 H -0.27 0.29 0.24 -0.55 8.46 8.17 1ci1A1 SER 18 HA -0.03 0.20 0.59 -0.75 4.49 4.49 1ci1A1 SER 18 HB2 -0.03 0.03 0.15 -0.04 3.95 4.06 1ci1A1 SER 18 HB3 -0.05 0.15 -0.13 -0.04 3.93 3.86 1ci1A1 GLU 19 H -0.03 0.24 0.16 -0.55 8.60 8.42 1ci1A1 GLU 19 HA -0.11 0.11 0.45 -0.75 4.29 3.99 1ci1A1 GLU 19 HB2 -0.02 0.03 0.09 -0.04 2.09 2.15 1ci1A1 GLU 19 HB3 -0.01 0.10 0.10 -0.04 1.99 2.14 1ci1A1 GLU 19 HG2 0.04 -0.06 0.14 -0.04 2.34 2.42 1ci1A1 GLU 19 HG3 0.02 0.01 0.13 -0.04 2.34 2.45 1ci1A1 SER 20 H -0.05 0.10 -0.05 -0.55 8.46 7.90 1ci1A1 SER 20 HA -0.05 0.13 0.39 -0.75 4.49 4.20 1ci1A1 SER 20 HB2 -0.04 0.08 0.06 -0.04 3.95 4.00 1ci1A1 SER 20 HB3 -0.03 0.03 0.10 -0.04 3.93 3.98 1ci1A1 LEU 21 H -0.12 -0.00 -0.51 -0.55 8.37 7.19 1ci1A1 LEU 21 HA -0.12 0.18 0.67 -0.75 4.35 4.33 1ci1A1 LEU 21 HB2 -0.12 -0.03 0.05 -0.04 1.64 1.50 1ci1A1 LEU 21 HB3 -0.20 -0.15 0.16 -0.04 1.64 1.41 1ci1A1 LEU 21 HG -0.16 0.06 0.09 -0.04 1.64 1.58 1ci1A1 LEU 21 HD13 -0.13 -0.00 0.02 -0.04 0.93 0.77 1ci1A1 LEU 21 HD23 -0.33 0.00 -0.17 -0.04 0.89 0.35 1ci1A1 LEU 22 H -0.22 0.55 0.12 -0.55 8.37 8.27 1ci1A1 LEU 22 HA -0.33 0.08 0.56 -0.75 4.35 3.90 1ci1A1 LEU 22 HB2 -0.22 0.04 0.11 -0.04 1.64 1.53 1ci1A1 LEU 22 HB3 -0.22 0.02 0.02 -0.04 1.64 1.42 1ci1A1 LEU 22 HG -0.43 -0.13 0.13 -0.04 1.64 1.17 1ci1A1 LEU 22 HD13 -0.46 0.01 -0.05 -0.04 0.93 0.38 1ci1A1 LEU 22 HD23 -0.99 0.02 -0.04 -0.04 0.89 -0.15 1ci1A1 VAL 23 H -0.10 0.50 -0.01 -0.55 8.24 8.08 1ci1A1 VAL 23 HA -0.04 0.05 0.37 -0.75 4.13 3.75 1ci1A1 VAL 23 HB -0.05 0.06 0.10 -0.04 2.12 2.19 1ci1A1 VAL 23 HG13 -0.03 -0.00 -0.18 -0.04 0.97 0.72 1ci1A1 VAL 23 HG23 -0.03 0.02 0.04 -0.04 0.95 0.94 1ci1A1 PRO 24 HA -0.04 0.07 0.49 -0.51 4.44 4.45 1ci1A1 PRO 24 HB2 -0.06 0.05 0.00 -0.04 2.28 2.23 1ci1A1 PRO 24 HB3 -0.04 0.01 0.08 -0.04 2.02 2.03 1ci1A1 PRO 24 HG2 -0.06 0.11 0.10 -0.04 2.03 2.14 1ci1A1 PRO 24 HG3 -0.04 0.00 0.06 -0.04 2.03 2.01 1ci1A1 PRO 24 HD2 -0.09 0.18 -0.39 -0.04 3.68 3.33 1ci1A1 PRO 24 HD3 -0.06 0.06 0.04 -0.04 3.65 3.65 1ci1A1 LEU 25 H -0.10 0.32 -0.27 -0.55 8.37 7.78 1ci1A1 LEU 25 HA -0.04 -0.01 0.36 -0.75 4.35 3.90 1ci1A1 LEU 25 HB2 -0.17 0.06 0.09 -0.04 1.64 1.58 1ci1A1 LEU 25 HB3 -0.21 0.07 0.15 -0.04 1.64 1.60 1ci1A1 LEU 25 HG 0.03 0.00 -0.31 -0.04 1.64 1.32 1ci1A1 LEU 25 HD13 -0.01 0.03 -0.27 -0.04 0.93 0.64 1ci1A1 LEU 25 HD23 -0.48 0.02 -0.05 -0.04 0.89 0.34 1ci1A1 ILE 26 H -0.05 0.69 -0.12 -0.55 8.25 8.22 1ci1A1 ILE 26 HA 0.02 0.02 0.42 -0.75 4.18 3.88 1ci1A1 ILE 26 HB -0.01 0.13 0.12 -0.04 1.89 2.09 1ci1A1 ILE 26 HG12 0.16 -0.01 0.01 -0.04 1.49 1.61 1ci1A1 ILE 26 HG13 0.10 -0.03 0.02 -0.04 1.21 1.27 1ci1A1 ILE 26 HG23 -0.01 -0.01 -0.22 -0.04 0.93 0.64 1ci1A1 ILE 26 HD13 0.10 -0.02 -0.10 -0.04 0.88 0.82 1ci1A1 GLU 27 H -0.03 0.38 -0.30 -0.55 8.60 8.10 1ci1A1 GLU 27 HA -0.03 0.05 0.41 -0.75 4.29 3.97 1ci1A1 GLU 27 HB2 -0.03 0.13 0.29 -0.04 2.09 2.44 1ci1A1 GLU 27 HB3 -0.03 -0.05 -0.01 -0.04 1.99 1.86 1ci1A1 GLU 27 HG2 -0.02 -0.01 0.03 -0.04 2.34 2.29 1ci1A1 GLU 27 HG3 -0.02 0.09 0.03 -0.04 2.34 2.39 1ci1A1 THR 28 H -0.02 0.57 -0.06 -0.55 8.28 8.22 1ci1A1 THR 28 HA -0.02 0.01 0.40 -0.75 4.39 4.02 1ci1A1 THR 28 HB 0.03 0.14 0.10 -0.04 4.32 4.54 1ci1A1 THR 28 HG23 0.02 -0.03 -0.00 -0.04 1.22 1.17 1ci1A1 LEU 29 H -0.02 0.38 -0.35 -0.55 8.37 7.84 1ci1A1 LEU 29 HA 0.01 -0.01 0.42 -0.75 4.35 4.01 1ci1A1 LEU 29 HB2 -0.07 0.09 0.19 -0.04 1.64 1.81 1ci1A1 LEU 29 HB3 -0.40 0.01 -0.05 -0.04 1.64 1.17 1ci1A1 LEU 29 HG -0.25 0.00 -0.02 -0.04 1.64 1.33 1ci1A1 LEU 29 HD13 0.31 0.00 -0.07 -0.04 0.93 1.13 1ci1A1 LEU 29 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.88 1ci1A1 ASN 30 H -0.08 0.38 -0.26 -0.55 8.53 8.03 1ci1A1 ASN 30 HA -0.11 0.02 0.58 -0.75 4.76 4.50 1ci1A1 ASN 30 HB2 -0.05 0.11 0.20 -0.04 2.88 3.09 1ci1A1 ASN 30 HB3 -0.05 -0.03 0.06 -0.04 2.79 2.73 1ci1A1 ASN 30 HD21 -0.04 0.30 0.06 -0.04 7.03 7.31 1ci1A1 ASN 30 HD22 -0.04 -0.06 -0.02 -0.04 7.74 7.59 1ci1A1 ALA 31 H -0.06 0.26 -0.28 -0.55 8.40 7.77 1ci1A1 ALA 31 HA -0.06 0.11 0.66 -0.75 4.34 4.31 1ci1A1 ALA 31 HB3 -0.04 -0.02 0.06 -0.04 1.41 1.37 1ci1A1 ALA 32 H -0.11 0.27 -0.17 -0.55 8.40 7.84 1ci1A1 ALA 32 HA -0.23 -0.05 0.45 -0.75 4.34 3.75 1ci1A1 ALA 32 HB3 -0.33 0.01 0.09 -0.04 1.41 1.14 1ci1A1 THR 33 H -0.25 0.12 0.15 -0.55 8.28 7.76 1ci1A1 THR 33 HA -0.19 0.23 0.91 -0.75 4.39 4.58 1ci1A1 THR 33 HB -0.09 -0.09 0.19 -0.04 4.32 4.29 1ci1A1 THR 33 HG23 -0.03 0.00 -0.12 -0.04 1.22 1.03 1ci1A1 PHE 34 H -0.24 0.24 0.02 -0.55 8.34 7.81 1ci1A1 PHE 34 HA 0.03 -0.00 0.56 -0.75 4.62 4.46 1ci1A1 PHE 34 HB2 -0.07 0.09 0.01 -0.04 3.15 3.13 1ci1A1 PHE 34 HB3 -0.05 0.00 -0.05 -0.04 3.06 2.92 1ci1A1 PHE 34 HD2 0.03 0.02 -0.08 -0.04 7.28 7.20 1ci1A1 PHE 34 HE2 0.12 0.01 -0.07 -0.04 7.38 7.39 1ci1A1 PHE 34 HZ 0.01 -0.12 -0.01 -0.04 7.32 7.17 1ci1A1 ASP 35 H 0.20 0.00 0.17 -0.55 8.40 8.23 1ci1A1 ASP 35 HA 0.06 0.24 0.89 -0.75 4.63 5.07 1ci1A1 ASP 35 HB2 0.09 -0.05 0.12 -0.04 2.71 2.82 1ci1A1 ASP 35 HB3 0.07 -0.01 -0.04 -0.04 2.70 2.68 1ci1A1 HIS 36 H 0.29 -0.06 0.06 -0.55 8.41 8.15 1ci1A1 HIS 36 HA 0.02 0.08 0.49 -0.75 4.63 4.46 1ci1A1 HIS 36 HB2 0.00 0.03 0.10 -0.04 3.26 3.36 1ci1A1 HIS 36 HB3 0.01 -0.09 0.08 -0.04 3.20 3.16 1ci1A1 HIS 36 HD2 -0.05 0.18 -0.13 -0.04 6.97 6.93 1ci1A1 HIS 36 HE1 -0.23 0.06 -0.21 -0.04 7.75 7.33 1ci1A1 ASP 37 H 0.07 0.07 0.13 -0.55 8.40 8.13 1ci1A1 ASP 37 HA -0.09 0.07 0.48 -0.75 4.63 4.33 1ci1A1 ASP 37 HB2 0.02 -0.05 0.15 -0.04 2.71 2.79 1ci1A1 ASP 37 HB3 0.03 0.02 0.20 -0.04 2.70 2.91 1ci1A1 VAL 38 H -0.20 0.28 0.21 -0.55 8.24 7.98 1ci1A1 VAL 38 HA -0.16 0.25 0.64 -0.75 4.13 4.10 1ci1A1 VAL 38 HB -0.68 0.05 -0.38 -0.04 2.12 1.07 1ci1A1 VAL 38 HG13 -0.47 0.02 -0.15 -0.04 0.97 0.32 1ci1A1 VAL 38 HG23 -0.28 -0.00 -0.24 -0.04 0.95 0.38 1ci1A1 GLN 39 H -0.15 0.70 0.25 -0.55 8.47 8.73 1ci1A1 GLN 39 HA -0.22 0.22 0.97 -0.75 4.36 4.58 1ci1A1 GLN 39 HB2 -0.08 -0.01 0.01 -0.04 2.15 2.02 1ci1A1 GLN 39 HB3 -0.10 0.05 0.13 -0.04 2.02 2.05 1ci1A1 GLN 39 HG2 -0.21 -0.04 -0.12 -0.04 2.40 1.99 1ci1A1 GLN 39 HG3 -0.50 -0.05 -0.44 -0.04 2.39 1.36 1ci1A1 GLN 39 HE21 -0.28 -0.02 -0.18 -0.04 6.97 6.46 1ci1A1 GLN 39 HE22 -0.54 0.29 -0.06 -0.04 7.69 7.34 1ci1A1 CYS 40 H -0.42 0.77 0.36 -0.55 8.50 8.66 1ci1A1 CYS 40 HA -0.42 0.19 1.02 -0.75 4.58 4.62 1ci1A1 CYS 40 HB2 -1.44 0.10 -0.04 -0.04 2.97 1.55 1ci1A1 CYS 40 HB3 -1.51 -0.09 0.01 -0.04 2.97 1.34 1ci1A1 VAL 41 H -0.22 0.64 0.42 -0.55 8.24 8.53 1ci1A1 VAL 41 HA -0.34 0.31 0.96 -0.75 4.13 4.30 1ci1A1 VAL 41 HB -0.27 -0.14 -0.01 -0.04 2.12 1.66 1ci1A1 VAL 41 HG13 -0.25 -0.02 -0.31 -0.04 0.97 0.35 1ci1A1 VAL 41 HG23 -1.13 0.03 -0.39 -0.04 0.95 -0.58 1ci1A1 VAL 42 H -0.15 0.70 0.40 -0.55 8.24 8.63 1ci1A1 VAL 42 HA -0.42 0.07 1.07 -0.75 4.13 4.09 1ci1A1 VAL 42 HB -0.95 -0.06 -0.02 -0.04 2.12 1.05 1ci1A1 VAL 42 HG13 0.08 -0.00 -0.09 -0.04 0.97 0.91 1ci1A1 VAL 42 HG23 -0.10 0.03 0.05 -0.04 0.95 0.89 1ci1A1 ALA 43 H -0.70 0.54 0.25 -0.55 8.40 7.95 1ci1A1 ALA 43 HA -0.25 0.45 1.05 -0.75 4.34 4.84 1ci1A1 ALA 43 HB3 -0.18 -0.06 -0.05 -0.04 1.41 1.09 1ci1A1 PRO 44 HA 0.27 0.05 0.62 -0.51 4.44 4.87 1ci1A1 PRO 44 HB2 0.25 -0.00 -0.12 -0.04 2.28 2.37 1ci1A1 PRO 44 HB3 0.56 -0.00 0.01 -0.04 2.02 2.55 1ci1A1 PRO 44 HG2 0.02 0.04 -0.10 -0.04 2.03 1.95 1ci1A1 PRO 44 HG3 -0.21 0.04 -0.07 -0.04 2.03 1.75 1ci1A1 PRO 44 HD2 -0.12 0.23 0.21 -0.04 3.68 3.96 1ci1A1 PRO 44 HD3 -0.31 0.30 -0.01 -0.04 3.65 3.59 1ci1A1 THR 45 H 0.24 0.13 0.14 -0.55 8.28 8.24 1ci1A1 THR 45 HA -0.19 0.10 0.50 -0.75 4.39 4.05 1ci1A1 THR 45 HB -0.07 -0.04 0.14 -0.04 4.32 4.31 1ci1A1 THR 45 HG23 0.09 0.08 0.13 -0.04 1.22 1.48 1ci1A1 PHE 46 H -0.24 0.15 0.16 -0.55 8.34 7.86 1ci1A1 PHE 46 HA -0.05 0.16 0.38 -0.75 4.62 4.36 1ci1A1 PHE 46 HB2 -0.07 -0.04 0.12 -0.04 3.15 3.12 1ci1A1 PHE 46 HB3 -0.07 0.07 0.01 -0.04 3.06 3.03 1ci1A1 PHE 46 HD2 -0.05 0.03 0.05 -0.04 7.28 7.27 1ci1A1 PHE 46 HE2 -0.05 0.07 0.02 -0.04 7.38 7.39 1ci1A1 PHE 46 HZ -0.05 0.06 -0.21 -0.04 7.32 7.07 1ci1A1 LEU 47 H -0.01 0.05 -0.17 -0.55 8.37 7.70 1ci1A1 LEU 47 HA -0.03 0.14 0.41 -0.75 4.35 4.10 1ci1A1 LEU 47 HB2 -0.09 0.00 0.07 -0.04 1.64 1.58 1ci1A1 LEU 47 HB3 -0.36 -0.03 -0.03 -0.04 1.64 1.19 1ci1A1 LEU 47 HG -0.13 0.00 -0.04 -0.04 1.64 1.43 1ci1A1 LEU 47 HD13 -0.03 0.01 0.05 -0.04 0.93 0.92 1ci1A1 LEU 47 HD23 -0.13 0.00 -0.03 -0.04 0.89 0.69 1ci1A1 HIS 48 H -0.02 0.23 -0.52 -0.55 8.41 7.55 1ci1A1 HIS 48 HA 0.06 0.15 0.85 -0.75 4.63 4.94 1ci1A1 HIS 48 HB2 0.14 -0.01 0.04 -0.04 3.26 3.39 1ci1A1 HIS 48 HB3 0.15 -0.01 0.09 -0.04 3.20 3.39 1ci1A1 HIS 48 HD2 0.03 0.07 -0.15 -0.04 6.97 6.88 1ci1A1 HIS 48 HE1 -0.00 0.22 -0.28 -0.04 7.75 7.65 1ci1A1 ILE 49 H 0.08 0.36 -0.23 -0.55 8.25 7.90 1ci1A1 ILE 49 HA 0.09 0.04 0.40 -0.75 4.18 3.96 1ci1A1 ILE 49 HB -0.01 0.12 0.12 -0.04 1.89 2.08 1ci1A1 ILE 49 HG12 0.03 0.04 -0.06 -0.04 1.49 1.45 1ci1A1 ILE 49 HG13 0.04 0.13 -0.13 -0.04 1.21 1.21 1ci1A1 ILE 49 HG23 0.07 0.00 -0.17 -0.04 0.93 0.80 1ci1A1 ILE 49 HD13 0.11 -0.03 -0.05 -0.04 0.88 0.87 1ci1A1 PRO 50 HA 0.26 0.15 0.39 -0.51 4.44 4.73 1ci1A1 PRO 50 HB2 0.09 -0.02 0.02 -0.04 2.28 2.32 1ci1A1 PRO 50 HB3 0.16 0.06 0.04 -0.04 2.02 2.24 1ci1A1 PRO 50 HG2 -0.02 0.04 0.04 -0.04 2.03 2.05 1ci1A1 PRO 50 HG3 -0.19 0.06 0.03 -0.04 2.03 1.89 1ci1A1 PRO 50 HD2 0.05 0.12 -0.35 -0.04 3.68 3.46 1ci1A1 PRO 50 HD3 -0.04 0.23 0.10 -0.04 3.65 3.90 1ci1A1 MET 51 H 0.12 0.14 -0.23 -0.55 8.47 7.96 1ci1A1 MET 51 HA 0.08 0.12 0.45 -0.75 4.52 4.41 1ci1A1 MET 51 HB2 0.06 -0.00 0.06 -0.04 2.15 2.22 1ci1A1 MET 51 HB3 0.10 -0.01 0.08 -0.04 2.03 2.16 1ci1A1 MET 51 HG2 0.15 0.10 0.05 -0.04 2.63 2.88 1ci1A1 MET 51 HG3 0.09 0.06 -0.37 -0.04 2.56 2.30 1ci1A1 MET 51 HE3 0.16 -0.01 -0.01 -0.04 2.10 2.20 1ci1A1 THR 52 H 0.14 0.42 -0.22 -0.55 8.28 8.07 1ci1A1 THR 52 HA 0.11 -0.01 0.46 -0.75 4.39 4.19 1ci1A1 THR 52 HB 0.10 0.12 0.12 -0.04 4.32 4.62 1ci1A1 THR 52 HG23 0.08 -0.01 -0.05 -0.04 1.22 1.20 1ci1A1 LYS 53 H 0.12 0.59 -0.10 -0.55 8.42 8.47 1ci1A1 LYS 53 HA 0.07 0.09 0.41 -0.75 4.32 4.13 1ci1A1 LYS 53 HB2 0.16 -0.05 0.07 -0.04 1.87 2.01 1ci1A1 LYS 53 HB3 0.20 0.05 0.06 -0.04 1.79 2.06 1ci1A1 LYS 53 HG2 0.06 0.02 0.03 -0.04 1.46 1.52 1ci1A1 LYS 53 HG3 0.08 -0.00 0.05 -0.04 1.46 1.56 1ci1A1 LYS 53 HD2 0.10 0.08 -0.02 -0.04 1.69 1.81 1ci1A1 LYS 53 HD3 0.29 -0.08 -0.04 -0.04 1.68 1.81 1ci1A1 LYS 53 HE2 -0.04 -0.05 -0.06 -0.04 2.99 2.79 1ci1A1 LYS 53 HE3 -0.06 0.00 0.01 -0.04 2.99 2.91 1ci1A1 ALA 54 H 0.08 0.07 -0.66 -0.55 8.40 7.35 1ci1A1 ALA 54 HA 0.04 0.13 0.61 -0.75 4.34 4.36 1ci1A1 ALA 54 HB3 0.05 -0.01 0.08 -0.04 1.41 1.49 1ci1A1 ARG 55 H 0.04 0.30 -0.05 -0.55 8.46 8.21 1ci1A1 ARG 55 HA 0.01 0.17 0.79 -0.75 4.34 4.56 1ci1A1 ARG 55 HB2 0.02 -0.01 0.06 -0.04 1.90 1.93 1ci1A1 ARG 55 HB3 0.00 -0.06 0.02 -0.04 1.80 1.72 1ci1A1 ARG 55 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.55 1ci1A1 ARG 55 HG3 0.03 0.14 0.04 -0.04 1.67 1.84 1ci1A1 ARG 55 HD2 0.02 -0.03 -0.05 -0.04 3.22 3.12 1ci1A1 ARG 55 HD3 0.00 -0.03 -0.02 -0.04 3.22 3.14 1ci1A1 LEU 56 H 0.03 0.65 0.08 -0.55 8.37 8.58 1ci1A1 LEU 56 HA -0.05 -0.07 0.45 -0.75 4.35 3.92 1ci1A1 LEU 56 HB2 0.00 -0.09 0.12 -0.04 1.64 1.63 1ci1A1 LEU 56 HB3 0.01 0.10 0.12 -0.04 1.64 1.82 1ci1A1 LEU 56 HG -0.05 0.08 -0.26 -0.04 1.64 1.37 1ci1A1 LEU 56 HD13 -0.36 -0.03 -0.03 -0.04 0.93 0.47 1ci1A1 LEU 56 HD23 0.02 -0.03 -0.16 -0.04 0.89 0.68 1ci1A1 THR 57 H -0.04 0.09 0.26 -0.55 8.28 8.03 1ci1A1 THR 57 HA 0.00 0.28 0.85 -0.75 4.39 4.77 1ci1A1 THR 57 HB -0.00 -0.04 0.12 -0.04 4.32 4.35 1ci1A1 THR 57 HG23 -0.01 0.11 -0.09 -0.04 1.22 1.19 1ci1A1 ASN 58 H -0.07 -0.01 -0.02 -0.55 8.53 7.89 1ci1A1 ASN 58 HA 0.03 0.15 0.53 -0.75 4.76 4.71 1ci1A1 ASN 58 HB2 -0.10 0.05 0.12 -0.04 2.88 2.91 1ci1A1 ASN 58 HB3 0.06 -0.09 0.11 -0.04 2.79 2.82 1ci1A1 ASN 58 HD21 0.10 0.06 0.15 -0.04 7.03 7.30 1ci1A1 ASN 58 HD22 0.02 0.41 0.20 -0.04 7.74 8.32 1ci1A1 PRO 59 HA 0.05 0.14 0.39 -0.51 4.44 4.51 1ci1A1 PRO 59 HB2 0.03 0.01 0.04 -0.04 2.28 2.32 1ci1A1 PRO 59 HB3 0.03 0.02 0.16 -0.04 2.02 2.19 1ci1A1 PRO 59 HG2 0.04 0.01 0.10 -0.04 2.03 2.14 1ci1A1 PRO 59 HG3 0.02 0.00 0.12 -0.04 2.03 2.14 1ci1A1 PRO 59 HD2 0.04 0.03 0.31 -0.04 3.68 4.02 1ci1A1 PRO 59 HD3 0.03 0.33 0.37 -0.04 3.65 4.34 1ci1A1 LYS 60 H 0.15 0.04 -0.41 -0.55 8.42 7.65 1ci1A1 LYS 60 HA -0.02 0.15 0.65 -0.75 4.32 4.35 1ci1A1 LYS 60 HB2 0.17 -0.05 0.04 -0.04 1.87 1.99 1ci1A1 LYS 60 HB3 -0.08 0.04 0.16 -0.04 1.79 1.88 1ci1A1 LYS 60 HG2 0.01 -0.00 -0.02 -0.04 1.46 1.41 1ci1A1 LYS 60 HG3 0.08 -0.03 0.03 -0.04 1.46 1.50 1ci1A1 LYS 60 HD2 0.07 0.02 -0.03 -0.04 1.69 1.71 1ci1A1 LYS 60 HD3 -0.07 0.08 0.08 -0.04 1.68 1.72 1ci1A1 LYS 60 HE2 -0.10 -0.11 0.07 -0.04 2.99 2.81 1ci1A1 LYS 60 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.87 1ci1A1 PHE 61 H 0.25 0.57 -0.25 -0.55 8.34 8.35 1ci1A1 PHE 61 HA -0.11 0.22 0.96 -0.75 4.62 4.93 1ci1A1 PHE 61 HB2 -0.01 0.19 0.04 -0.04 3.15 3.34 1ci1A1 PHE 61 HB3 -0.05 -0.05 -0.14 -0.04 3.06 2.78 1ci1A1 PHE 61 HD2 0.02 -0.04 -0.16 -0.04 7.28 7.06 1ci1A1 PHE 61 HE2 0.29 -0.00 -0.08 -0.04 7.38 7.55 1ci1A1 PHE 61 HZ 0.27 -0.07 -0.07 -0.04 7.32 7.41 1ci1A1 GLN 62 H -0.17 0.37 0.30 -0.55 8.47 8.42 1ci1A1 GLN 62 HA -0.06 0.18 0.81 -0.75 4.36 4.53 1ci1A1 GLN 62 HB2 -0.74 0.10 0.07 -0.04 2.15 1.54 1ci1A1 GLN 62 HB3 -0.58 -0.06 -0.04 -0.04 2.02 1.29 1ci1A1 GLN 62 HG2 -0.14 0.12 -0.26 -0.04 2.40 2.07 1ci1A1 GLN 62 HG3 -0.18 -0.02 -0.07 -0.04 2.39 2.07 1ci1A1 GLN 62 HE21 0.05 -0.04 0.07 -0.04 6.97 7.02 1ci1A1 GLN 62 HE22 0.01 0.18 0.05 -0.04 7.69 7.88 1ci1A1 ILE 63 H -0.00 0.22 0.19 -0.55 8.25 8.11 1ci1A1 ILE 63 HA -0.09 0.23 1.13 -0.75 4.18 4.70 1ci1A1 ILE 63 HB 0.06 0.01 0.13 -0.04 1.89 2.05 1ci1A1 ILE 63 HG12 -0.02 -0.02 -0.13 -0.04 1.49 1.28 1ci1A1 ILE 63 HG13 0.02 0.02 -0.18 -0.04 1.21 1.03 1ci1A1 ILE 63 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.85 1ci1A1 ILE 63 HD13 0.05 0.03 -0.17 -0.04 0.88 0.75 1ci1A1 ALA 64 H -0.07 0.64 0.38 -0.55 8.40 8.81 1ci1A1 ALA 64 HA 0.22 0.33 0.97 -0.75 4.34 5.10 1ci1A1 ALA 64 HB3 0.15 -0.04 -0.30 -0.04 1.41 1.18 1ci1A1 ALA 65 H 0.14 0.44 0.35 -0.55 8.40 8.79 1ci1A1 ALA 65 HA -0.07 0.18 0.79 -0.75 4.34 4.48 1ci1A1 ALA 65 HB3 0.14 0.01 0.14 -0.04 1.41 1.66 1ci1A1 GLN 66 H -0.38 0.17 0.16 -0.55 8.47 7.87 1ci1A1 GLN 66 HA -0.11 0.11 0.62 -0.75 4.36 4.23 1ci1A1 GLN 66 HB2 -0.35 -0.03 0.06 -0.04 2.15 1.79 1ci1A1 GLN 66 HB3 -0.18 -0.08 0.07 -0.04 2.02 1.78 1ci1A1 GLN 66 HG2 -0.15 -0.05 -0.03 -0.04 2.40 2.13 1ci1A1 GLN 66 HG3 -0.19 0.21 -0.20 -0.04 2.39 2.16 1ci1A1 GLN 66 HE21 0.02 0.45 -0.07 -0.04 6.97 7.33 1ci1A1 GLN 66 HE22 -0.06 0.44 -0.13 -0.04 7.69 7.91 1ci1A1 ASN 67 H -0.09 0.21 -0.11 -0.55 8.53 8.00 1ci1A1 ASN 67 HA -0.01 0.24 0.43 -0.75 4.76 4.67 1ci1A1 ASN 67 HB2 -0.02 0.15 0.05 -0.04 2.88 3.02 1ci1A1 ASN 67 HB3 0.04 -0.09 -0.18 -0.04 2.79 2.52 1ci1A1 ASN 67 HD21 0.00 0.03 -0.05 -0.04 7.03 6.97 1ci1A1 ASN 67 HD22 0.07 -0.03 -0.08 -0.04 7.74 7.66 1ci1A1 ALA 68 H 0.01 0.33 0.22 -0.55 8.40 8.41 1ci1A1 ALA 68 HA 0.04 0.17 0.43 -0.75 4.34 4.23 1ci1A1 ALA 68 HB3 -0.07 0.03 -0.13 -0.04 1.41 1.21 1ci1A1 ILE 69 H -0.10 0.45 0.38 -0.55 8.25 8.43 1ci1A1 ILE 69 HA -0.13 0.20 0.91 -0.75 4.18 4.41 1ci1A1 ILE 69 HB -0.28 -0.03 0.09 -0.04 1.89 1.63 1ci1A1 ILE 69 HG12 -0.13 0.07 -0.31 -0.04 1.49 1.08 1ci1A1 ILE 69 HG13 -0.16 -0.10 -0.23 -0.04 1.21 0.68 1ci1A1 ILE 69 HG23 -0.13 0.01 -0.10 -0.04 0.93 0.68 1ci1A1 ILE 69 HD13 -0.29 0.01 -0.12 -0.04 0.88 0.43 1ci1A1 THR 70 H -0.16 0.17 0.12 -0.55 8.28 7.85 1ci1A1 THR 70 HA -0.11 0.10 0.36 -0.75 4.39 3.98 1ci1A1 THR 70 HB -0.08 0.06 0.04 -0.04 4.32 4.31 1ci1A1 THR 70 HG23 -0.10 0.02 -0.05 -0.04 1.22 1.04 1ci1A1 ARG 71 H -0.18 0.16 -0.13 -0.55 8.46 7.76 1ci1A1 ARG 71 HA -0.02 0.11 0.72 -0.75 4.34 4.40 1ci1A1 ARG 71 HB2 0.04 0.05 0.10 -0.04 1.90 2.05 1ci1A1 ARG 71 HB3 -0.01 0.10 -0.15 -0.04 1.80 1.70 1ci1A1 ARG 71 HG2 -0.11 -0.14 -0.09 -0.04 1.67 1.30 1ci1A1 ARG 71 HG3 0.14 0.08 -0.21 -0.04 1.67 1.64 1ci1A1 ARG 71 HD2 0.09 -0.02 -0.07 -0.04 3.22 3.18 1ci1A1 ARG 71 HD3 0.09 0.05 -0.05 -0.04 3.22 3.27 1ci1A1 SER 72 H 0.04 0.15 0.14 -0.55 8.46 8.24 1ci1A1 SER 72 HA 0.09 0.07 0.58 -0.75 4.49 4.48 1ci1A1 SER 72 HB2 0.04 0.06 0.06 -0.04 3.95 4.07 1ci1A1 SER 72 HB3 0.04 0.03 0.09 -0.04 3.93 4.06 1ci1A1 GLY 73 H 0.10 0.21 0.17 -0.55 8.43 8.36 1ci1A1 GLY 73 HA2 -0.01 0.06 0.24 -0.51 4.01 3.79 1ci1A1 GLY 73 HA3 0.03 0.20 0.78 -0.51 4.01 4.51 1ci1A1 ALA 74 H -0.41 0.21 0.06 -0.55 8.40 7.71 1ci1A1 ALA 74 HA -0.21 0.09 0.52 -0.75 4.34 3.99 1ci1A1 ALA 74 HB3 -0.29 0.02 0.16 -0.04 1.41 1.26 1ci1A1 PHE 75 H -0.06 0.51 -0.10 -0.55 8.34 8.14 1ci1A1 PHE 75 HA -0.02 0.20 0.79 -0.75 4.62 4.83 1ci1A1 PHE 75 HB2 -0.04 -0.02 0.01 -0.04 3.15 3.06 1ci1A1 PHE 75 HB3 -0.03 0.01 0.02 -0.04 3.06 3.02 1ci1A1 PHE 75 HD2 -0.02 0.01 -0.24 -0.04 7.28 6.99 1ci1A1 PHE 75 HE2 -0.01 0.06 -0.21 -0.04 7.38 7.18 1ci1A1 PHE 75 HZ -0.01 0.01 -0.11 -0.04 7.32 7.17 1ci1A1 THR 76 H -0.01 0.16 -0.09 -0.55 8.28 7.79 1ci1A1 THR 76 HA -0.00 -0.01 0.39 -0.75 4.39 4.01 1ci1A1 THR 76 HB 0.00 0.02 0.10 -0.04 4.32 4.40 1ci1A1 THR 76 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.08 1ci1A1 GLY 77 H -0.02 0.12 0.19 -0.55 8.43 8.18 1ci1A1 GLY 77 HA2 -0.03 -0.02 0.37 -0.51 4.01 3.82 1ci1A1 GLY 77 HA3 -0.01 0.12 0.59 -0.51 4.01 4.21 1ci1A1 GLU 78 H 0.00 0.49 -0.19 -0.55 8.60 8.35 1ci1A1 GLU 78 HA -0.09 0.14 0.76 -0.75 4.29 4.34 1ci1A1 GLU 78 HB2 0.02 0.08 -0.01 -0.04 2.09 2.14 1ci1A1 GLU 78 HB3 -0.07 -0.08 0.01 -0.04 1.99 1.80 1ci1A1 GLU 78 HG2 0.02 0.10 -0.22 -0.04 2.34 2.20 1ci1A1 GLU 78 HG3 -0.00 -0.03 -0.08 -0.04 2.34 2.18 1ci1A1 VAL 79 H -0.21 0.20 0.14 -0.55 8.24 7.81 1ci1A1 VAL 79 HA -0.22 0.16 0.86 -0.75 4.13 4.18 1ci1A1 VAL 79 HB -0.91 -0.01 0.09 -0.04 2.12 1.24 1ci1A1 VAL 79 HG13 -0.29 0.04 -0.05 -0.04 0.97 0.62 1ci1A1 VAL 79 HG23 -0.92 0.01 -0.16 -0.04 0.95 -0.16 1ci1A1 SER 80 H -0.08 0.12 0.11 -0.55 8.46 8.06 1ci1A1 SER 80 HA -0.09 0.18 0.92 -0.75 4.49 4.74 1ci1A1 SER 80 HB2 -0.04 0.01 -0.15 -0.04 3.95 3.73 1ci1A1 SER 80 HB3 -0.04 0.19 -0.32 -0.04 3.93 3.72 1ci1A1 LEU 81 H -0.09 0.52 0.16 -0.55 8.37 8.42 1ci1A1 LEU 81 HA -0.13 0.11 0.40 -0.75 4.35 3.98 1ci1A1 LEU 81 HB2 -0.09 0.04 0.04 -0.04 1.64 1.59 1ci1A1 LEU 81 HB3 -0.20 0.11 -0.04 -0.04 1.64 1.47 1ci1A1 LEU 81 HG -0.22 -0.03 -0.13 -0.04 1.64 1.22 1ci1A1 LEU 81 HD13 -0.19 0.04 -0.20 -0.04 0.93 0.53 1ci1A1 LEU 81 HD23 -0.80 0.02 -0.13 -0.04 0.89 -0.07 1ci1A1 GLN 82 H 0.01 0.03 -0.19 -0.55 8.47 7.77 1ci1A1 GLN 82 HA 0.10 0.22 0.44 -0.75 4.36 4.38 1ci1A1 GLN 82 HB2 0.03 -0.13 0.04 -0.04 2.15 2.05 1ci1A1 GLN 82 HB3 0.04 0.08 0.02 -0.04 2.02 2.12 1ci1A1 GLN 82 HG2 0.03 0.05 0.04 -0.04 2.40 2.48 1ci1A1 GLN 82 HG3 0.04 0.11 0.01 -0.04 2.39 2.51 1ci1A1 GLN 82 HE21 -0.00 -0.01 0.35 -0.04 6.97 7.26 1ci1A1 GLN 82 HE22 0.02 0.03 0.13 -0.04 7.69 7.82 1ci1A1 ILE 83 H 0.03 -0.01 -0.29 -0.55 8.25 7.43 1ci1A1 ILE 83 HA 0.05 0.11 0.42 -0.75 4.18 4.01 1ci1A1 ILE 83 HB -0.02 -0.02 0.13 -0.04 1.89 1.94 1ci1A1 ILE 83 HG12 0.01 0.09 0.03 -0.04 1.49 1.58 1ci1A1 ILE 83 HG13 0.01 -0.11 0.02 -0.04 1.21 1.09 1ci1A1 ILE 83 HG23 -0.02 0.03 -0.12 -0.04 0.93 0.78 1ci1A1 ILE 83 HD13 -0.03 -0.03 0.07 -0.04 0.88 0.85 1ci1A1 LEU 84 H 0.10 0.36 -0.22 -0.55 8.37 8.06 1ci1A1 LEU 84 HA 0.16 0.02 0.40 -0.75 4.35 4.17 1ci1A1 LEU 84 HB2 0.28 0.07 0.13 -0.04 1.64 2.07 1ci1A1 LEU 84 HB3 0.38 0.07 -0.05 -0.04 1.64 2.00 1ci1A1 LEU 84 HG 0.08 -0.03 -0.01 -0.04 1.64 1.63 1ci1A1 LEU 84 HD13 0.14 0.00 -0.07 -0.04 0.93 0.96 1ci1A1 LEU 84 HD23 0.22 -0.01 -0.01 -0.04 0.89 1.05 1ci1A1 LYS 85 H 0.25 0.41 -0.22 -0.55 8.42 8.30 1ci1A1 LYS 85 HA 0.01 0.24 0.47 -0.75 4.32 4.28 1ci1A1 LYS 85 HB2 0.25 0.09 0.14 -0.04 1.87 2.32 1ci1A1 LYS 85 HB3 0.11 -0.03 0.15 -0.04 1.79 1.97 1ci1A1 LYS 85 HG2 -0.00 -0.06 -0.12 -0.04 1.46 1.24 1ci1A1 LYS 85 HG3 -0.12 0.08 0.04 -0.04 1.46 1.41 1ci1A1 LYS 85 HD2 0.07 0.13 0.06 -0.04 1.69 1.91 1ci1A1 LYS 85 HD3 0.07 -0.13 0.02 -0.04 1.68 1.59 1ci1A1 LYS 85 HE2 0.01 -0.11 -0.00 -0.04 2.99 2.84 1ci1A1 LYS 85 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1ci1A1 ASP 86 H 0.10 0.42 -0.15 -0.55 8.40 8.23 1ci1A1 ASP 86 HA 0.04 0.06 0.44 -0.75 4.63 4.41 1ci1A1 ASP 86 HB2 0.05 -0.03 0.13 -0.04 2.71 2.83 1ci1A1 ASP 86 HB3 0.09 0.06 0.12 -0.04 2.70 2.92 1ci1A1 TYR 87 H 0.21 0.26 -0.51 -0.55 8.29 7.70 1ci1A1 TYR 87 HA 0.03 0.06 0.55 -0.75 4.56 4.45 1ci1A1 TYR 87 HB2 0.05 0.01 0.09 -0.04 3.06 3.17 1ci1A1 TYR 87 HB3 0.07 0.06 0.04 -0.04 2.98 3.10 1ci1A1 TYR 87 HD2 0.04 0.01 -0.05 -0.04 7.15 7.11 1ci1A1 TYR 87 HE2 0.04 -0.01 -0.05 -0.04 6.85 6.79 1ci1A1 GLY 88 H 0.07 0.41 -0.44 -0.55 8.43 7.92 1ci1A1 GLY 88 HA2 -0.00 0.05 0.26 -0.51 4.01 3.81 1ci1A1 GLY 88 HA3 -0.01 0.08 0.61 -0.51 4.01 4.18 1ci1A1 ILE 89 H 0.13 0.39 0.03 -0.55 8.25 8.25 1ci1A1 ILE 89 HA 0.12 0.14 0.77 -0.75 4.18 4.46 1ci1A1 ILE 89 HB 0.23 -0.02 0.03 -0.04 1.89 2.09 1ci1A1 ILE 89 HG12 0.32 0.03 -0.18 -0.04 1.49 1.61 1ci1A1 ILE 89 HG13 0.19 -0.12 -0.09 -0.04 1.21 1.15 1ci1A1 ILE 89 HG23 0.24 0.01 -0.08 -0.04 0.93 1.06 1ci1A1 ILE 89 HD13 0.18 0.04 -0.17 -0.04 0.88 0.90 1ci1A1 SER 90 H 0.15 0.21 0.18 -0.55 8.46 8.46 1ci1A1 SER 90 HA -0.78 0.20 0.87 -0.75 4.49 4.03 1ci1A1 SER 90 HB2 -0.18 0.07 0.17 -0.04 3.95 3.97 1ci1A1 SER 90 HB3 -0.17 0.05 -0.17 -0.04 3.93 3.60 1ci1A1 TRP 91 H 0.37 0.22 0.15 -0.55 7.97 8.16 1ci1A1 TRP 91 HA 0.21 0.36 0.92 -0.75 4.62 5.36 1ci1A1 TRP 91 HB2 0.05 0.13 -0.11 -0.04 3.23 3.25 1ci1A1 TRP 91 HB3 0.05 -0.08 -0.15 -0.04 3.23 3.02 1ci1A1 TRP 91 HD1 0.00 -0.11 -0.28 -0.04 7.22 6.79 1ci1A1 TRP 91 HE1 -0.18 0.03 -0.07 -0.04 10.20 9.95 1ci1A1 TRP 91 HE3 0.04 -0.09 -0.22 -0.04 7.59 7.27 1ci1A1 TRP 91 HZ2 -0.47 0.04 -0.09 -0.04 7.44 6.88 1ci1A1 TRP 91 HZ3 0.02 -0.05 -0.26 -0.04 7.13 6.80 1ci1A1 TRP 91 HH2 -0.07 0.05 -0.16 -0.04 7.19 6.97 1ci1A1 VAL 92 H 0.22 0.61 0.24 -0.55 8.24 8.76 1ci1A1 VAL 92 HA 0.15 0.05 0.80 -0.75 4.13 4.38 1ci1A1 VAL 92 HB 0.03 0.04 -0.30 -0.04 2.12 1.85 1ci1A1 VAL 92 HG13 -0.13 0.01 -0.23 -0.04 0.97 0.58 1ci1A1 VAL 92 HG23 -0.05 -0.01 -0.34 -0.04 0.95 0.51 1ci1A1 VAL 93 H 0.04 0.63 0.16 -0.55 8.24 8.51 1ci1A1 VAL 93 HA 0.06 0.19 0.80 -0.75 4.13 4.42 1ci1A1 VAL 93 HB -0.01 -0.01 0.13 -0.04 2.12 2.19 1ci1A1 VAL 93 HG13 0.07 -0.04 -0.14 -0.04 0.97 0.82 1ci1A1 VAL 93 HG23 0.04 0.02 -0.13 -0.04 0.95 0.83 1ci1A1 LEU 94 H 0.01 0.80 0.29 -0.55 8.37 8.93 1ci1A1 LEU 94 HA -0.01 0.11 0.95 -0.75 4.35 4.65 1ci1A1 LEU 94 HB2 -0.05 0.06 -0.08 -0.04 1.64 1.52 1ci1A1 LEU 94 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.47 1ci1A1 LEU 94 HG -0.06 -0.00 -0.77 -0.04 1.64 0.77 1ci1A1 LEU 94 HD13 -0.12 -0.01 -0.34 -0.04 0.93 0.42 1ci1A1 LEU 94 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.69 1ci1A1 GLY 95 H 0.00 0.14 0.15 -0.55 8.43 8.18 1ci1A1 GLY 95 HA2 -0.00 0.02 0.29 -0.51 4.01 3.81 1ci1A1 GLY 95 HA3 -0.02 0.15 0.44 -0.51 4.01 4.07 1ci1A1 HIS 96 H 0.10 0.09 -0.17 -0.55 8.41 7.89 1ci1A1 HIS 96 HA -0.04 0.14 0.35 -0.75 4.63 4.32 1ci1A1 HIS 96 HB2 -0.02 0.19 0.00 -0.04 3.26 3.39 1ci1A1 HIS 96 HB3 -0.00 -0.12 0.03 -0.04 3.20 3.06 1ci1A1 HIS 96 HD2 -0.04 0.12 -0.07 -0.04 6.97 6.94 1ci1A1 HIS 96 HE1 -0.03 0.03 -0.03 -0.04 7.75 7.68 1ci1A1 SER 97 H -0.59 0.21 0.12 -0.55 8.46 7.65 1ci1A1 SER 97 HA -0.13 0.16 0.33 -0.75 4.49 4.10 1ci1A1 SER 97 HB2 -0.17 -0.01 0.02 -0.04 3.95 3.75 1ci1A1 SER 97 HB3 -0.25 0.14 0.06 -0.04 3.93 3.83 1ci1A1 GLU 98 H 0.44 0.09 -0.30 -0.55 8.60 8.28 1ci1A1 GLU 98 HA -0.26 0.09 0.36 -0.75 4.29 3.73 1ci1A1 GLU 98 HB2 0.31 -0.02 0.01 -0.04 2.09 2.35 1ci1A1 GLU 98 HB3 0.28 0.07 -0.05 -0.04 1.99 2.24 1ci1A1 GLU 98 HG2 0.29 0.07 0.01 -0.04 2.34 2.66 1ci1A1 GLU 98 HG3 0.13 -0.04 -0.02 -0.04 2.34 2.36 1ci1A1 ARG 99 H 0.17 0.28 -0.36 -0.55 8.46 7.99 1ci1A1 ARG 99 HA 0.40 0.07 0.51 -0.75 4.34 4.57 1ci1A1 ARG 99 HB2 0.10 0.09 0.07 -0.04 1.90 2.11 1ci1A1 ARG 99 HB3 0.11 0.03 -0.00 -0.04 1.80 1.90 1ci1A1 ARG 99 HG2 0.18 -0.01 -0.06 -0.04 1.67 1.74 1ci1A1 ARG 99 HG3 0.09 -0.03 0.01 -0.04 1.67 1.70 1ci1A1 ARG 99 HD2 -0.01 0.06 0.00 -0.04 3.22 3.23 1ci1A1 ARG 99 HD3 0.03 -0.03 0.06 -0.04 3.22 3.25 1ci1A1 ARG 100 H -0.00 0.34 -0.24 -0.55 8.46 8.00 1ci1A1 ARG 100 HA -0.00 0.10 0.46 -0.75 4.34 4.14 1ci1A1 ARG 100 HB2 -0.08 0.01 0.14 -0.04 1.90 1.93 1ci1A1 ARG 100 HB3 -0.05 -0.03 -0.00 -0.04 1.80 1.68 1ci1A1 ARG 100 HG2 -0.02 0.06 -0.04 -0.04 1.67 1.62 1ci1A1 ARG 100 HG3 -0.03 0.11 -0.30 -0.04 1.67 1.41 1ci1A1 ARG 100 HD2 -0.07 -0.09 -0.04 -0.04 3.22 2.97 1ci1A1 ARG 100 HD3 -0.04 -0.07 -0.01 -0.04 3.22 3.06 1ci1A1 LEU 101 H -0.18 0.56 -0.06 -0.55 8.37 8.14 1ci1A1 LEU 101 HA -0.11 0.13 0.63 -0.75 4.35 4.24 1ci1A1 LEU 101 HB2 -0.47 0.07 0.11 -0.04 1.64 1.31 1ci1A1 LEU 101 HB3 -0.40 0.01 -0.05 -0.04 1.64 1.15 1ci1A1 LEU 101 HG -0.16 -0.05 -0.01 -0.04 1.64 1.39 1ci1A1 LEU 101 HD13 -0.07 0.00 -0.04 -0.04 0.93 0.78 1ci1A1 LEU 101 HD23 -0.15 -0.03 -0.03 -0.04 0.89 0.64 1ci1A1 TYR 102 H -0.27 0.39 -0.06 -0.55 8.29 7.80 1ci1A1 TYR 102 HA -0.23 0.21 0.88 -0.75 4.56 4.66 1ci1A1 TYR 102 HB2 -0.89 0.07 0.08 -0.04 3.06 2.27 1ci1A1 TYR 102 HB3 -0.74 -0.02 0.05 -0.04 2.98 2.24 1ci1A1 TYR 102 HD2 -0.07 0.04 -0.04 -0.04 7.15 7.04 1ci1A1 TYR 102 HE2 -0.01 -0.03 -0.02 -0.04 6.85 6.75 1ci1A1 TYR 103 H 0.03 0.26 -0.08 -0.55 8.29 7.95 1ci1A1 TYR 103 HA 0.07 0.27 1.01 -0.75 4.56 5.15 1ci1A1 TYR 103 HB2 0.05 0.01 0.16 -0.04 3.06 3.24 1ci1A1 TYR 103 HB3 0.05 0.00 0.16 -0.04 2.98 3.14 1ci1A1 TYR 103 HD2 0.08 -0.00 -0.02 -0.04 7.15 7.17 1ci1A1 TYR 103 HE2 0.09 -0.02 -0.07 -0.04 6.85 6.81 1ci1A1 GLY 104 H 0.02 0.16 -0.45 -0.55 8.43 7.62 1ci1A1 GLY 104 HA2 0.02 0.07 0.20 -0.51 4.01 3.79 1ci1A1 GLY 104 HA3 0.04 0.00 0.29 -0.51 4.01 3.83 1ci1A1 GLU 105 H 0.04 0.30 -0.15 -0.55 8.60 8.25 1ci1A1 GLU 105 HA 0.02 0.08 0.78 -0.75 4.29 4.42 1ci1A1 GLU 105 HB2 0.03 -0.05 -0.26 -0.04 2.09 1.77 1ci1A1 GLU 105 HB3 0.01 -0.05 -0.06 -0.04 1.99 1.84 1ci1A1 GLU 105 HG2 0.03 0.07 -0.09 -0.04 2.34 2.32 1ci1A1 GLU 105 HG3 0.09 0.13 -0.15 -0.04 2.34 2.37 1ci1A1 THR 106 H -0.00 0.19 0.16 -0.55 8.28 8.08 1ci1A1 THR 106 HA -0.01 0.20 0.58 -0.75 4.39 4.41 1ci1A1 THR 106 HB -0.01 -0.04 0.15 -0.04 4.32 4.38 1ci1A1 THR 106 HG23 0.00 0.08 -0.01 -0.04 1.22 1.25 1ci1A1 ASN 107 H -0.02 0.20 0.17 -0.55 8.53 8.34 1ci1A1 ASN 107 HA -0.03 0.13 0.40 -0.75 4.76 4.50 1ci1A1 ASN 107 HB2 -0.02 -0.05 0.14 -0.04 2.88 2.92 1ci1A1 ASN 107 HB3 -0.03 0.10 0.04 -0.04 2.79 2.87 1ci1A1 ASN 107 HD21 -0.03 -0.00 -0.03 -0.04 7.03 6.92 1ci1A1 ASN 107 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.68 1ci1A1 GLU 108 H -0.01 0.05 -0.23 -0.55 8.60 7.86 1ci1A1 GLU 108 HA -0.02 0.17 0.41 -0.75 4.29 4.11 1ci1A1 GLU 108 HB2 -0.01 -0.06 0.05 -0.04 2.09 2.03 1ci1A1 GLU 108 HB3 -0.01 0.07 -0.02 -0.04 1.99 2.00 1ci1A1 GLU 108 HG2 -0.00 0.05 0.01 -0.04 2.34 2.36 1ci1A1 GLU 108 HG3 -0.00 0.09 0.01 -0.04 2.34 2.40 1ci1A1 ILE 109 H -0.02 0.07 -0.20 -0.55 8.25 7.56 1ci1A1 ILE 109 HA -0.03 0.08 0.44 -0.75 4.18 3.92 1ci1A1 ILE 109 HB -0.01 0.02 0.18 -0.04 1.89 2.04 1ci1A1 ILE 109 HG12 -0.01 -0.10 0.15 -0.04 1.49 1.49 1ci1A1 ILE 109 HG13 -0.01 0.13 0.13 -0.04 1.21 1.42 1ci1A1 ILE 109 HG23 -0.03 0.02 -0.11 -0.04 0.93 0.77 1ci1A1 ILE 109 HD13 -0.02 -0.00 -0.01 -0.04 0.88 0.81 1ci1A1 VAL 110 H -0.03 0.55 -0.20 -0.55 8.24 8.01 1ci1A1 VAL 110 HA -0.04 -0.02 0.41 -0.75 4.13 3.71 1ci1A1 VAL 110 HB -0.04 0.16 0.08 -0.04 2.12 2.28 1ci1A1 VAL 110 HG13 -0.05 0.00 -0.20 -0.04 0.97 0.68 1ci1A1 VAL 110 HG23 -0.02 0.00 -0.08 -0.04 0.95 0.81 1ci1A1 ALA 111 H -0.04 0.52 -0.15 -0.55 8.40 8.19 1ci1A1 ALA 111 HA -0.06 0.01 0.34 -0.75 4.34 3.87 1ci1A1 ALA 111 HB3 -0.03 0.04 -0.03 -0.04 1.41 1.35 1ci1A1 GLU 112 H -0.04 0.39 -0.41 -0.55 8.60 7.99 1ci1A1 GLU 112 HA -0.05 0.05 0.40 -0.75 4.29 3.94 1ci1A1 GLU 112 HB2 -0.04 0.13 0.24 -0.04 2.09 2.38 1ci1A1 GLU 112 HB3 -0.06 -0.08 0.01 -0.04 1.99 1.82 1ci1A1 GLU 112 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.27 1ci1A1 GLU 112 HG3 -0.03 0.03 0.04 -0.04 2.34 2.34 1ci1A1 LYS 113 H -0.07 0.47 -0.05 -0.55 8.42 8.21 1ci1A1 LYS 113 HA -0.10 -0.06 0.35 -0.75 4.32 3.76 1ci1A1 LYS 113 HB2 -0.07 0.09 0.16 -0.04 1.87 2.01 1ci1A1 LYS 113 HB3 -0.10 -0.03 -0.06 -0.04 1.79 1.56 1ci1A1 LYS 113 HG2 -0.09 -0.13 0.06 -0.04 1.46 1.25 1ci1A1 LYS 113 HG3 -0.07 0.18 0.13 -0.04 1.46 1.66 1ci1A1 LYS 113 HD2 -0.05 -0.07 -0.00 -0.04 1.69 1.53 1ci1A1 LYS 113 HD3 -0.06 -0.01 0.08 -0.04 1.68 1.65 1ci1A1 LYS 113 HE2 -0.08 -0.04 0.25 -0.04 2.99 3.07 1ci1A1 LYS 113 HE3 -0.06 -0.04 0.05 -0.04 2.99 2.90 1ci1A1 VAL 114 H -0.09 0.63 -0.17 -0.55 8.24 8.05 1ci1A1 VAL 114 HA -0.13 -0.00 0.31 -0.75 4.13 3.55 1ci1A1 VAL 114 HB -0.12 0.11 0.06 -0.04 2.12 2.13 1ci1A1 VAL 114 HG13 -0.20 0.00 -0.20 -0.04 0.97 0.53 1ci1A1 VAL 114 HG23 -0.10 0.03 -0.10 -0.04 0.95 0.74 1ci1A1 ALA 115 H -0.10 0.58 -0.14 -0.55 8.40 8.19 1ci1A1 ALA 115 HA -0.11 0.02 0.34 -0.75 4.34 3.83 1ci1A1 ALA 115 HB3 -0.06 0.03 0.11 -0.04 1.41 1.45 1ci1A1 GLN 116 H -0.09 0.49 -0.19 -0.55 8.47 8.14 1ci1A1 GLN 116 HA -0.05 0.02 0.43 -0.75 4.36 4.00 1ci1A1 GLN 116 HB2 -0.09 0.12 0.16 -0.04 2.15 2.30 1ci1A1 GLN 116 HB3 -0.10 -0.04 -0.03 -0.04 2.02 1.81 1ci1A1 GLN 116 HG2 -0.06 0.01 0.04 -0.04 2.40 2.35 1ci1A1 GLN 116 HG3 -0.07 -0.06 0.07 -0.04 2.39 2.29 1ci1A1 GLN 116 HE21 -0.02 -0.00 0.01 -0.04 6.97 6.91 1ci1A1 GLN 116 HE22 -0.03 -0.00 -0.01 -0.04 7.69 7.60 1ci1A1 ALA 117 H -0.14 0.62 -0.14 -0.55 8.40 8.19 1ci1A1 ALA 117 HA -0.22 -0.04 0.31 -0.75 4.34 3.64 1ci1A1 ALA 117 HB3 -0.24 0.01 -0.04 -0.04 1.41 1.09 1ci1A1 CYS 118 H -0.11 0.68 -0.13 -0.55 8.50 8.39 1ci1A1 CYS 118 HA -0.10 0.20 0.35 -0.75 4.58 4.28 1ci1A1 CYS 118 HB2 -0.13 0.08 0.13 -0.04 2.97 3.01 1ci1A1 CYS 118 HB3 -0.13 -0.08 -0.01 -0.04 2.97 2.70 1ci1A1 ALA 119 H -0.05 0.49 -0.18 -0.55 8.40 8.12 1ci1A1 ALA 119 HA -0.03 -0.01 0.43 -0.75 4.34 3.98 1ci1A1 ALA 119 HB3 -0.02 0.01 0.12 -0.04 1.41 1.47 1ci1A1 ALA 120 H 0.03 0.46 -0.25 -0.55 8.40 8.09 1ci1A1 ALA 120 HA 0.06 -0.02 0.44 -0.75 4.34 4.07 1ci1A1 ALA 120 HB3 0.24 -0.01 0.08 -0.04 1.41 1.67 1ci1A1 GLY 121 H 0.03 0.36 -0.67 -0.55 8.43 7.61 1ci1A1 GLY 121 HA2 -0.06 0.03 0.27 -0.51 4.01 3.74 1ci1A1 GLY 121 HA3 -0.06 0.06 0.67 -0.51 4.01 4.17 1ci1A1 PHE 122 H 0.25 0.40 -0.06 -0.55 8.34 8.38 1ci1A1 PHE 122 HA -0.13 0.18 0.45 -0.75 4.62 4.37 1ci1A1 PHE 122 HB2 -0.12 -0.05 -0.23 -0.04 3.15 2.71 1ci1A1 PHE 122 HB3 -0.13 0.01 -0.32 -0.04 3.06 2.57 1ci1A1 PHE 122 HD2 -0.02 0.01 -0.37 -0.04 7.28 6.86 1ci1A1 PHE 122 HE2 0.03 -0.04 -0.18 -0.04 7.38 7.15 1ci1A1 PHE 122 HZ 0.04 -0.08 -0.05 -0.04 7.32 7.19 1ci1A1 HIS 123 H -0.30 0.59 0.32 -0.55 8.41 8.48 1ci1A1 HIS 123 HA -0.49 0.25 0.82 -0.75 4.63 4.46 1ci1A1 HIS 123 HB2 -2.05 0.08 0.24 -0.04 3.26 1.49 1ci1A1 HIS 123 HB3 -2.70 -0.09 -0.02 -0.04 3.20 0.34 1ci1A1 HIS 123 HD2 -0.42 0.01 -0.07 -0.04 6.97 6.45 1ci1A1 HIS 123 HE1 -0.05 -0.05 -0.02 -0.04 7.75 7.59 1ci1A1 VAL 124 H -0.26 0.88 0.30 -0.55 8.24 8.61 1ci1A1 VAL 124 HA -0.05 0.21 1.19 -0.75 4.13 4.72 1ci1A1 VAL 124 HB -0.15 -0.00 0.02 -0.04 2.12 1.94 1ci1A1 VAL 124 HG13 -0.08 -0.03 -0.27 -0.04 0.97 0.55 1ci1A1 VAL 124 HG23 -0.12 0.04 -0.36 -0.04 0.95 0.47 1ci1A1 ILE 125 H 0.05 0.55 0.25 -0.55 8.25 8.55 1ci1A1 ILE 125 HA 0.07 0.32 0.86 -0.75 4.18 4.67 1ci1A1 ILE 125 HB 0.12 -0.11 0.09 -0.04 1.89 1.95 1ci1A1 ILE 125 HG12 0.28 0.12 -0.25 -0.04 1.49 1.59 1ci1A1 ILE 125 HG13 0.38 0.02 -0.32 -0.04 1.21 1.25 1ci1A1 ILE 125 HG23 0.08 -0.02 -0.32 -0.04 0.93 0.63 1ci1A1 ILE 125 HD13 0.22 -0.02 -0.23 -0.04 0.88 0.81 1ci1A1 VAL 126 H 0.00 0.83 0.26 -0.55 8.24 8.78 1ci1A1 VAL 126 HA -0.02 0.18 0.85 -0.75 4.13 4.39 1ci1A1 VAL 126 HB -0.03 0.02 0.09 -0.04 2.12 2.15 1ci1A1 VAL 126 HG13 -0.05 -0.01 -0.20 -0.04 0.97 0.66 1ci1A1 VAL 126 HG23 -0.10 0.01 -0.15 -0.04 0.95 0.66 1ci1A1 CYS 127 H -0.02 0.49 0.23 -0.55 8.50 8.65 1ci1A1 CYS 127 HA -0.04 0.30 0.92 -0.75 4.58 5.00 1ci1A1 CYS 127 HB2 -0.08 0.19 -0.28 -0.04 2.97 2.76 1ci1A1 CYS 127 HB3 -0.16 -0.11 -0.02 -0.04 2.97 2.64 1ci1A1 VAL 128 H -0.03 0.63 0.44 -0.55 8.24 8.73 1ci1A1 VAL 128 HA -0.04 0.16 0.82 -0.75 4.13 4.32 1ci1A1 VAL 128 HB -0.02 -0.09 0.09 -0.04 2.12 2.06 1ci1A1 VAL 128 HG13 -0.04 0.03 -0.29 -0.04 0.97 0.64 1ci1A1 VAL 128 HG23 0.06 0.02 -0.12 -0.04 0.95 0.87 1ci1A1 GLY 129 H -0.00 0.22 0.12 -0.55 8.43 8.22 1ci1A1 GLY 129 HA2 0.19 -0.02 0.32 -0.51 4.01 4.00 1ci1A1 GLY 129 HA3 -0.08 0.26 0.43 -0.51 4.01 4.11 1ci1A1 GLU 130 H 0.14 0.16 0.18 -0.55 8.60 8.53 1ci1A1 GLU 130 HA 0.05 0.22 0.90 -0.75 4.29 4.71 1ci1A1 GLU 130 HB2 0.10 0.00 0.04 -0.04 2.09 2.19 1ci1A1 GLU 130 HB3 0.13 0.03 0.05 -0.04 1.99 2.15 1ci1A1 GLU 130 HG2 0.30 0.19 -0.40 -0.04 2.34 2.39 1ci1A1 GLU 130 HG3 0.20 -0.04 -0.11 -0.04 2.34 2.35 1ci1A1 THR 131 H 0.08 0.15 0.18 -0.55 8.28 8.14 1ci1A1 THR 131 HA 0.14 0.11 0.62 -0.75 4.39 4.51 1ci1A1 THR 131 HB 0.07 0.02 0.17 -0.04 4.32 4.54 1ci1A1 THR 131 HG23 0.01 0.06 0.05 -0.04 1.22 1.30 1ci1A1 ASN 132 H 0.19 0.24 0.17 -0.55 8.53 8.58 1ci1A1 ASN 132 HA 0.08 0.12 0.44 -0.75 4.76 4.65 1ci1A1 ASN 132 HB2 0.16 0.07 0.16 -0.04 2.88 3.23 1ci1A1 ASN 132 HB3 0.08 -0.01 0.17 -0.04 2.79 2.99 1ci1A1 ASN 132 HD21 -0.02 0.07 -0.06 -0.04 7.03 6.98 1ci1A1 ASN 132 HD22 0.02 -0.03 -0.06 -0.04 7.74 7.63 1ci1A1 GLU 133 H 0.06 0.11 -0.05 -0.55 8.60 8.17 1ci1A1 GLU 133 HA 0.01 0.15 0.43 -0.75 4.29 4.13 1ci1A1 GLU 133 HB2 0.03 -0.02 0.11 -0.04 2.09 2.16 1ci1A1 GLU 133 HB3 0.02 0.05 -0.07 -0.04 1.99 1.95 1ci1A1 GLU 133 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 1ci1A1 GLU 133 HG3 0.01 0.06 -0.00 -0.04 2.34 2.37 1ci1A1 GLU 134 H 0.07 0.01 -0.41 -0.55 8.60 7.72 1ci1A1 GLU 134 HA 0.03 0.17 0.41 -0.75 4.29 4.15 1ci1A1 GLU 134 HB2 0.08 -0.07 0.10 -0.04 2.09 2.16 1ci1A1 GLU 134 HB3 0.06 0.01 -0.11 -0.04 1.99 1.91 1ci1A1 GLU 134 HG2 0.03 0.11 0.01 -0.04 2.34 2.44 1ci1A1 GLU 134 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 1ci1A1 ARG 135 H 0.08 0.42 -0.23 -0.55 8.46 8.18 1ci1A1 ARG 135 HA 0.06 -0.10 0.52 -0.75 4.34 4.07 1ci1A1 ARG 135 HB2 0.19 -0.05 0.06 -0.04 1.90 2.05 1ci1A1 ARG 135 HB3 -0.03 0.13 0.18 -0.04 1.80 2.03 1ci1A1 ARG 135 HG2 -0.12 0.08 -0.26 -0.04 1.67 1.32 1ci1A1 ARG 135 HG3 0.00 -0.05 -0.00 -0.04 1.67 1.58 1ci1A1 ARG 135 HD2 -0.61 0.00 -0.01 -0.04 3.22 2.56 1ci1A1 ARG 135 HD3 -0.23 0.04 -0.03 -0.04 3.22 2.96 1ci1A1 GLU 136 H -0.03 0.54 0.04 -0.55 8.60 8.61 1ci1A1 GLU 136 HA -0.05 0.07 0.42 -0.75 4.29 3.98 1ci1A1 GLU 136 HB2 -0.02 -0.00 0.16 -0.04 2.09 2.18 1ci1A1 GLU 136 HB3 -0.03 0.03 -0.00 -0.04 1.99 1.95 1ci1A1 GLU 136 HG2 -0.08 0.01 0.06 -0.04 2.34 2.30 1ci1A1 GLU 136 HG3 -0.10 0.03 0.10 -0.04 2.34 2.33 1ci1A1 ALA 137 H 0.00 0.30 -0.44 -0.55 8.40 7.71 1ci1A1 ALA 137 HA -0.00 0.10 0.47 -0.75 4.34 4.16 1ci1A1 ALA 137 HB3 0.01 -0.01 0.10 -0.04 1.41 1.46 1ci1A1 GLY 138 H 0.00 0.45 -0.85 -0.55 8.43 7.49 1ci1A1 GLY 138 HA2 0.01 0.02 0.36 -0.51 4.01 3.88 1ci1A1 GLY 138 HA3 0.00 0.07 0.41 -0.51 4.01 3.99 1ci1A1 ARG 139 H 0.02 0.68 0.08 -0.55 8.46 8.69 1ci1A1 ARG 139 HA 0.01 0.24 0.93 -0.75 4.34 4.76 1ci1A1 ARG 139 HB2 0.02 -0.03 0.04 -0.04 1.90 1.89 1ci1A1 ARG 139 HB3 0.01 -0.09 0.13 -0.04 1.80 1.82 1ci1A1 ARG 139 HG2 0.01 0.19 -0.52 -0.04 1.67 1.31 1ci1A1 ARG 139 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.53 1ci1A1 ARG 139 HD2 0.01 0.03 -0.03 -0.04 3.22 3.18 1ci1A1 ARG 139 HD3 0.01 -0.08 -0.00 -0.04 3.22 3.10 1ci1A1 THR 140 H 0.04 0.20 -0.09 -0.55 8.28 7.88 1ci1A1 THR 140 HA 0.07 -0.04 0.26 -0.75 4.39 3.93 1ci1A1 THR 140 HB 0.05 0.02 0.10 -0.04 4.32 4.45 1ci1A1 THR 140 HG23 0.08 0.01 -0.14 -0.04 1.22 1.14 1ci1A1 ALA 141 H 0.01 0.17 -0.14 -0.55 8.40 7.90 1ci1A1 ALA 141 HA -0.04 0.04 0.30 -0.75 4.34 3.89 1ci1A1 ALA 141 HB3 -0.00 0.04 0.02 -0.04 1.41 1.43 1ci1A1 ALA 142 H -0.00 0.12 -0.28 -0.55 8.40 7.69 1ci1A1 ALA 142 HA -0.02 0.07 0.40 -0.75 4.34 4.03 1ci1A1 ALA 142 HB3 -0.00 0.03 0.09 -0.04 1.41 1.49 1ci1A1 VAL 143 H -0.01 0.60 -0.09 -0.55 8.24 8.19 1ci1A1 VAL 143 HA -0.02 0.03 0.37 -0.75 4.13 3.76 1ci1A1 VAL 143 HB 0.02 0.08 0.15 -0.04 2.12 2.33 1ci1A1 VAL 143 HG13 0.00 -0.04 -0.17 -0.04 0.97 0.72 1ci1A1 VAL 143 HG23 0.01 0.01 0.01 -0.04 0.95 0.95 1ci1A1 VAL 144 H -0.03 0.55 0.04 -0.55 8.24 8.25 1ci1A1 VAL 144 HA -0.06 -0.02 0.40 -0.75 4.13 3.69 1ci1A1 VAL 144 HB -0.10 0.05 -0.05 -0.04 2.12 1.98 1ci1A1 VAL 144 HG13 0.02 -0.02 -0.06 -0.04 0.97 0.86 1ci1A1 VAL 144 HG23 -0.11 0.09 -0.05 -0.04 0.95 0.85 1ci1A1 LEU 145 H -0.14 0.51 -0.22 -0.55 8.37 7.97 1ci1A1 LEU 145 HA -0.49 0.06 0.47 -0.75 4.35 3.63 1ci1A1 LEU 145 HB2 -0.17 0.20 0.15 -0.04 1.64 1.78 1ci1A1 LEU 145 HB3 -0.41 -0.02 -0.01 -0.04 1.64 1.16 1ci1A1 LEU 145 HG -0.14 0.04 0.04 -0.04 1.64 1.54 1ci1A1 LEU 145 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.85 1ci1A1 LEU 145 HD23 -0.45 -0.00 -0.07 -0.04 0.89 0.32 1ci1A1 THR 146 H -0.13 0.49 -0.15 -0.55 8.28 7.94 1ci1A1 THR 146 HA -0.10 0.04 0.47 -0.75 4.39 4.04 1ci1A1 THR 146 HB -0.06 0.12 0.20 -0.04 4.32 4.54 1ci1A1 THR 146 HG23 -0.03 -0.03 -0.06 -0.04 1.22 1.06 1ci1A1 GLN 147 H -0.11 0.42 -0.18 -0.55 8.47 8.05 1ci1A1 GLN 147 HA -0.06 -0.03 0.46 -0.75 4.36 3.98 1ci1A1 GLN 147 HB2 -0.08 0.09 0.21 -0.04 2.15 2.33 1ci1A1 GLN 147 HB3 -0.06 0.04 0.03 -0.04 2.02 1.99 1ci1A1 GLN 147 HG2 -0.04 -0.05 0.08 -0.04 2.40 2.34 1ci1A1 GLN 147 HG3 -0.05 0.13 0.08 -0.04 2.39 2.51 1ci1A1 GLN 147 HE21 -0.04 0.11 0.10 -0.04 6.97 7.10 1ci1A1 GLN 147 HE22 -0.04 -0.02 0.04 -0.04 7.69 7.63 1ci1A1 LEU 148 H -0.20 0.48 -0.14 -0.55 8.37 7.96 1ci1A1 LEU 148 HA -0.07 0.06 0.44 -0.75 4.35 4.02 1ci1A1 LEU 148 HB2 -0.17 0.01 0.08 -0.04 1.64 1.51 1ci1A1 LEU 148 HB3 -0.51 0.06 0.16 -0.04 1.64 1.31 1ci1A1 LEU 148 HG -0.15 -0.01 -0.22 -0.04 1.64 1.22 1ci1A1 LEU 148 HD13 0.21 -0.01 -0.05 -0.04 0.93 1.05 1ci1A1 LEU 148 HD23 -0.16 0.00 -0.04 -0.04 0.89 0.65 1ci1A1 ALA 149 H -0.37 0.68 -0.10 -0.55 8.40 8.06 1ci1A1 ALA 149 HA 0.01 0.02 0.35 -0.75 4.34 3.96 1ci1A1 ALA 149 HB3 -0.07 0.02 0.09 -0.04 1.41 1.41 1ci1A1 ALA 150 H -0.05 0.41 -0.33 -0.55 8.40 7.88 1ci1A1 ALA 150 HA 0.02 0.02 0.37 -0.75 4.34 3.99 1ci1A1 ALA 150 HB3 -0.02 0.02 0.01 -0.04 1.41 1.38 1ci1A1 VAL 151 H -0.01 0.32 -0.37 -0.55 8.24 7.62 1ci1A1 VAL 151 HA -0.03 -0.01 0.48 -0.75 4.13 3.81 1ci1A1 VAL 151 HB -0.01 0.19 0.15 -0.04 2.12 2.40 1ci1A1 VAL 151 HG13 -0.18 -0.01 -0.24 -0.04 0.97 0.50 1ci1A1 VAL 151 HG23 -0.06 0.01 -0.04 -0.04 0.95 0.81 1ci1A1 ALA 152 H 0.17 0.55 0.01 -0.55 8.40 8.58 1ci1A1 ALA 152 HA 0.34 0.03 0.38 -0.75 4.34 4.33 1ci1A1 ALA 152 HB3 0.66 0.01 0.02 -0.04 1.41 2.06 1ci1A1 GLN 153 H 0.15 0.45 -0.32 -0.55 8.47 8.20 1ci1A1 GLN 153 HA 0.13 0.03 0.35 -0.75 4.36 4.11 1ci1A1 GLN 153 HB2 0.07 0.14 0.07 -0.04 2.15 2.39 1ci1A1 GLN 153 HB3 0.06 -0.07 -0.02 -0.04 2.02 1.95 1ci1A1 GLN 153 HG2 0.10 0.04 -0.04 -0.04 2.40 2.46 1ci1A1 GLN 153 HG3 0.08 -0.09 0.00 -0.04 2.39 2.34 1ci1A1 GLN 153 HE21 0.28 -0.02 -0.09 -0.04 6.97 7.09 1ci1A1 GLN 153 HE22 0.27 0.31 0.06 -0.04 7.69 8.29 1ci1A1 LYS 154 H 0.04 0.33 -0.49 -0.55 8.42 7.74 1ci1A1 LYS 154 HA 0.02 0.13 0.80 -0.75 4.32 4.52 1ci1A1 LYS 154 HB2 -0.03 0.10 0.04 -0.04 1.87 1.94 1ci1A1 LYS 154 HB3 -0.02 -0.08 0.12 -0.04 1.79 1.77 1ci1A1 LYS 154 HG2 0.01 -0.02 -0.14 -0.04 1.46 1.26 1ci1A1 LYS 154 HG3 0.00 0.16 -0.03 -0.04 1.46 1.55 1ci1A1 LYS 154 HD2 -0.01 -0.07 -0.09 -0.04 1.69 1.48 1ci1A1 LYS 154 HD3 -0.03 0.02 -0.29 -0.04 1.68 1.34 1ci1A1 LYS 154 HE2 -0.03 0.03 -0.00 -0.04 2.99 2.95 1ci1A1 LYS 154 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1ci1A1 LEU 155 H 0.07 0.45 -0.22 -0.55 8.37 8.12 1ci1A1 LEU 155 HA -0.05 0.12 1.00 -0.75 4.35 4.67 1ci1A1 LEU 155 HB2 -0.02 0.05 0.04 -0.04 1.64 1.67 1ci1A1 LEU 155 HB3 -0.27 -0.01 -0.00 -0.04 1.64 1.31 1ci1A1 LEU 155 HG -0.20 0.24 -0.11 -0.04 1.64 1.53 1ci1A1 LEU 155 HD13 -0.90 -0.03 -0.20 -0.04 0.93 -0.24 1ci1A1 LEU 155 HD23 -0.20 -0.00 -0.20 -0.04 0.89 0.44 1ci1A1 SER 156 H -0.00 0.07 0.17 -0.55 8.46 8.15 1ci1A1 SER 156 HA 0.08 0.20 0.64 -0.75 4.49 4.66 1ci1A1 SER 156 HB2 0.04 -0.07 0.15 -0.04 3.95 4.03 1ci1A1 SER 156 HB3 0.03 0.11 0.09 -0.04 3.93 4.11 1ci1A1 LYS 157 H 0.10 0.16 0.16 -0.55 8.42 8.29 1ci1A1 LYS 157 HA 0.29 0.16 0.39 -0.75 4.32 4.40 1ci1A1 LYS 157 HB2 0.06 -0.02 0.20 -0.04 1.87 2.06 1ci1A1 LYS 157 HB3 0.06 0.02 -0.01 -0.04 1.79 1.82 1ci1A1 LYS 157 HG2 -0.00 0.02 0.08 -0.04 1.46 1.51 1ci1A1 LYS 157 HG3 0.01 0.06 0.09 -0.04 1.46 1.58 1ci1A1 LYS 157 HD2 0.01 -0.05 0.06 -0.04 1.69 1.66 1ci1A1 LYS 157 HD3 -0.02 0.00 0.05 -0.04 1.68 1.67 1ci1A1 LYS 157 HE2 -0.04 -0.03 0.04 -0.04 2.99 2.93 1ci1A1 LYS 157 HE3 -0.06 0.10 0.09 -0.04 2.99 3.08 1ci1A1 GLU 158 H 0.08 0.05 -0.13 -0.55 8.60 8.05 1ci1A1 GLU 158 HA 0.07 0.13 0.40 -0.75 4.29 4.14 1ci1A1 GLU 158 HB2 0.03 -0.07 0.08 -0.04 2.09 2.09 1ci1A1 GLU 158 HB3 0.01 0.09 -0.10 -0.04 1.99 1.95 1ci1A1 GLU 158 HG2 0.03 0.01 0.03 -0.04 2.34 2.36 1ci1A1 GLU 158 HG3 0.02 -0.01 0.02 -0.04 2.34 2.32 1ci1A1 ALA 159 H 0.04 0.14 -0.40 -0.55 8.40 7.64 1ci1A1 ALA 159 HA -0.08 0.14 0.39 -0.75 4.34 4.04 1ci1A1 ALA 159 HB3 -0.16 0.03 0.04 -0.04 1.41 1.29 1ci1A1 TRP 160 H 0.24 0.32 -0.36 -0.55 7.97 7.62 1ci1A1 TRP 160 HA -0.02 0.01 0.30 -0.75 4.62 4.16 1ci1A1 TRP 160 HB2 -0.00 0.23 0.09 -0.04 3.23 3.50 1ci1A1 TRP 160 HB3 0.01 0.01 -0.01 -0.04 3.23 3.20 1ci1A1 TRP 160 HD1 0.00 0.10 0.00 -0.04 7.22 7.29 1ci1A1 TRP 160 HE1 0.04 0.08 -0.13 -0.04 10.20 10.15 1ci1A1 TRP 160 HE3 0.03 0.08 -0.04 -0.04 7.59 7.62 1ci1A1 TRP 160 HZ2 0.14 -0.05 -0.05 -0.04 7.44 7.44 1ci1A1 TRP 160 HZ3 0.05 -0.01 -0.12 -0.04 7.13 7.01 1ci1A1 TRP 160 HH2 0.11 -0.05 -0.10 -0.04 7.19 7.11 1ci1A1 SER 161 H 0.09 0.30 -0.52 -0.55 8.46 7.78 1ci1A1 SER 161 HA 0.10 0.10 0.46 -0.75 4.49 4.39 1ci1A1 SER 161 HB2 0.04 -0.02 0.09 -0.04 3.95 4.03 1ci1A1 SER 161 HB3 0.06 -0.06 0.08 -0.04 3.93 3.96 1ci1A1 ARG 162 H -0.11 0.52 -0.26 -0.55 8.46 8.05 1ci1A1 ARG 162 HA -0.49 0.17 0.81 -0.75 4.34 4.08 1ci1A1 ARG 162 HB2 -0.27 0.03 0.12 -0.04 1.90 1.75 1ci1A1 ARG 162 HB3 -0.51 0.15 0.28 -0.04 1.80 1.68 1ci1A1 ARG 162 HG2 -0.57 0.01 -0.10 -0.04 1.67 0.96 1ci1A1 ARG 162 HG3 -0.22 -0.10 -0.11 -0.04 1.67 1.20 1ci1A1 ARG 162 HD2 -0.31 0.26 -0.21 -0.04 3.22 2.92 1ci1A1 ARG 162 HD3 -0.21 -0.05 -0.07 -0.04 3.22 2.85 1ci1A1 VAL 163 H -0.06 0.33 -0.33 -0.55 8.24 7.63 1ci1A1 VAL 163 HA -0.16 0.09 0.91 -0.75 4.13 4.22 1ci1A1 VAL 163 HB -0.09 0.09 0.09 -0.04 2.12 2.18 1ci1A1 VAL 163 HG13 -0.32 -0.04 -0.21 -0.04 0.97 0.37 1ci1A1 VAL 163 HG23 -0.56 0.05 -0.19 -0.04 0.95 0.21 1ci1A1 VAL 164 H -0.02 0.58 0.38 -0.55 8.24 8.62 1ci1A1 VAL 164 HA 0.12 0.21 0.92 -0.75 4.13 4.62 1ci1A1 VAL 164 HB 0.13 -0.02 0.03 -0.04 2.12 2.22 1ci1A1 VAL 164 HG13 0.15 -0.02 -0.22 -0.04 0.97 0.84 1ci1A1 VAL 164 HG23 0.19 0.01 -0.26 -0.04 0.95 0.84 1ci1A1 ILE 165 H 0.10 0.71 0.33 -0.55 8.25 8.85 1ci1A1 ILE 165 HA 0.04 0.18 0.98 -0.75 4.18 4.63 1ci1A1 ILE 165 HB 0.05 -0.00 0.12 -0.04 1.89 2.02 1ci1A1 ILE 165 HG12 0.19 0.09 -0.11 -0.04 1.49 1.62 1ci1A1 ILE 165 HG13 0.16 -0.01 -0.10 -0.04 1.21 1.22 1ci1A1 ILE 165 HG23 0.01 -0.03 -0.14 -0.04 0.93 0.73 1ci1A1 ILE 165 HD13 0.17 -0.00 -0.17 -0.04 0.88 0.84 1ci1A1 ALA 166 H 0.02 0.78 0.28 -0.55 8.40 8.93 1ci1A1 ALA 166 HA 0.04 0.20 0.85 -0.75 4.34 4.68 1ci1A1 ALA 166 HB3 0.01 -0.03 -0.22 -0.04 1.41 1.13 1ci1A1 TYR 167 H 0.07 0.92 0.23 -0.55 8.29 8.96 1ci1A1 TYR 167 HA -0.10 0.17 0.94 -0.75 4.56 4.82 1ci1A1 TYR 167 HB2 -0.19 0.01 -0.01 -0.04 3.06 2.82 1ci1A1 TYR 167 HB3 -0.10 0.11 0.21 -0.04 2.98 3.16 1ci1A1 TYR 167 HD2 0.20 0.07 -0.04 -0.04 7.15 7.35 1ci1A1 TYR 167 HE2 0.12 -0.11 -0.02 -0.04 6.85 6.79 1ci1A1 GLU 168 H -0.28 0.59 0.23 -0.55 8.60 8.60 1ci1A1 GLU 168 HA -0.70 0.42 1.04 -0.75 4.29 4.30 1ci1A1 GLU 168 HB2 -0.37 -0.09 -0.15 -0.04 2.09 1.44 1ci1A1 GLU 168 HB3 -0.35 -0.02 -0.18 -0.04 1.99 1.40 1ci1A1 GLU 168 HG2 -0.23 0.09 -0.21 -0.04 2.34 1.96 1ci1A1 GLU 168 HG3 -0.28 0.12 0.08 -0.04 2.34 2.22 1ci1A1 PRO 169 HA -0.43 -0.04 0.57 -0.51 4.44 4.03 1ci1A1 PRO 169 HB2 -2.46 -0.06 0.02 -0.04 2.28 -0.26 1ci1A1 PRO 169 HB3 -0.49 0.03 0.12 -0.04 2.02 1.63 1ci1A1 PRO 169 HG2 -1.03 -0.00 0.15 -0.04 2.03 1.11 1ci1A1 PRO 169 HG3 -0.61 0.06 0.09 -0.04 2.03 1.53 1ci1A1 PRO 169 HD2 -0.78 0.45 0.34 -0.04 3.68 3.66 1ci1A1 PRO 169 HD3 -1.55 0.14 0.02 -0.04 3.65 2.23 1ci1A1 VAL 170 H -0.25 0.30 0.15 -0.55 8.24 7.89 1ci1A1 VAL 170 HA -0.21 0.06 0.31 -0.75 4.13 3.54 1ci1A1 VAL 170 HB -0.00 -0.14 0.05 -0.04 2.12 1.99 1ci1A1 VAL 170 HG13 -0.05 0.01 -0.04 -0.04 0.97 0.85 1ci1A1 VAL 170 HG23 -0.11 0.02 -0.14 -0.04 0.95 0.68 1ci1A1 TRP 171 H -0.22 0.14 -0.22 -0.55 7.97 7.12 1ci1A1 TRP 171 HA 0.00 0.08 0.40 -0.75 4.62 4.35 1ci1A1 TRP 171 HB2 0.02 0.10 0.12 -0.04 3.23 3.43 1ci1A1 TRP 171 HB3 0.01 -0.18 0.11 -0.04 3.23 3.13 1ci1A1 TRP 171 HD1 0.02 -0.11 -0.36 -0.04 7.22 6.74 1ci1A1 TRP 171 HE1 0.08 -0.03 -0.06 -0.04 10.20 10.16 1ci1A1 TRP 171 HE3 0.03 0.04 -0.35 -0.04 7.59 7.27 1ci1A1 TRP 171 HZ2 0.14 -0.01 -0.02 -0.04 7.44 7.50 1ci1A1 TRP 171 HZ3 0.06 0.22 -0.27 -0.04 7.13 7.10 1ci1A1 TRP 171 HH2 0.10 -0.09 -0.01 -0.04 7.19 7.14 1ci1A1 ALA 172 H -0.46 0.54 -0.69 -0.55 8.40 7.24 1ci1A1 ALA 172 HA 0.06 0.17 0.80 -0.75 4.34 4.62 1ci1A1 ALA 172 HB3 -0.50 0.04 -0.00 -0.04 1.41 0.90 1ci1A1 ILE 173 H -0.10 0.58 -0.06 -0.55 8.25 8.12 1ci1A1 ILE 173 HA -0.07 -0.03 0.86 -0.75 4.18 4.18 1ci1A1 ILE 173 HB -0.05 0.13 0.15 -0.04 1.89 2.08 1ci1A1 ILE 173 HG12 -0.17 -0.05 -0.15 -0.04 1.49 1.08 1ci1A1 ILE 173 HG13 -0.24 0.14 -0.21 -0.04 1.21 0.87 1ci1A1 ILE 173 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 1ci1A1 ILE 173 HD13 -0.19 0.00 -0.10 -0.04 0.88 0.56 1ci1A1 GLY 174 H -0.00 0.04 0.20 -0.55 8.43 8.12 1ci1A1 GLY 174 HA2 0.02 -0.03 0.35 -0.51 4.01 3.84 1ci1A1 GLY 174 HA3 0.03 0.11 0.36 -0.51 4.01 4.00 1ci1A1 THR 175 H 0.03 -0.06 -0.75 -0.55 8.28 6.96 1ci1A1 THR 175 HA 0.05 0.29 0.89 -0.75 4.39 4.86 1ci1A1 THR 175 HB 0.09 0.03 0.04 -0.04 4.32 4.45 1ci1A1 THR 175 HG23 0.07 0.12 -0.19 -0.04 1.22 1.18 1ci1A1 GLY 176 H 0.04 -0.06 -0.08 -0.55 8.43 7.79 1ci1A1 GLY 176 HA2 0.05 -0.03 0.30 -0.51 4.01 3.81 1ci1A1 GLY 176 HA3 0.05 0.17 0.44 -0.51 4.01 4.16 1ci1A1 LYS 177 H 0.11 -0.04 -0.55 -0.55 8.42 7.39 1ci1A1 LYS 177 HA 0.14 0.22 0.82 -0.75 4.32 4.74 1ci1A1 LYS 177 HB2 0.16 0.03 -0.05 -0.04 1.87 1.97 1ci1A1 LYS 177 HB3 0.36 0.06 0.18 -0.04 1.79 2.35 1ci1A1 LYS 177 HG2 0.13 0.04 0.00 -0.04 1.46 1.58 1ci1A1 LYS 177 HG3 0.13 -0.03 -0.00 -0.04 1.46 1.52 1ci1A1 LYS 177 HD2 0.57 -0.06 -0.09 -0.04 1.69 2.07 1ci1A1 LYS 177 HD3 0.27 0.17 -0.20 -0.04 1.68 1.88 1ci1A1 LYS 177 HE2 -0.07 -0.04 -0.05 -0.04 2.99 2.80 1ci1A1 LYS 177 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1ci1A1 VAL 178 H 0.12 0.21 -0.17 -0.55 8.24 7.85 1ci1A1 VAL 178 HA 0.16 0.15 0.39 -0.75 4.13 4.08 1ci1A1 VAL 178 HB 0.11 0.05 0.06 -0.04 2.12 2.30 1ci1A1 VAL 178 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.84 1ci1A1 VAL 178 HG23 0.20 0.10 -0.04 -0.04 0.95 1.17 1ci1A1 ALA 179 H 0.25 0.14 0.15 -0.55 8.40 8.39 1ci1A1 ALA 179 HA 0.51 0.04 0.49 -0.75 4.34 4.64 1ci1A1 ALA 179 HB3 0.21 -0.01 0.05 -0.04 1.41 1.62 1ci1A1 THR 180 H 0.16 0.07 0.17 -0.55 8.28 8.13 1ci1A1 THR 180 HA 0.04 0.21 0.46 -0.75 4.39 4.35 1ci1A1 THR 180 HB 0.03 0.08 0.14 -0.04 4.32 4.54 1ci1A1 THR 180 HG23 0.06 0.03 0.09 -0.04 1.22 1.36 1ci1A1 PRO 181 HA -0.10 0.12 0.44 -0.51 4.44 4.39 1ci1A1 PRO 181 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.28 1ci1A1 PRO 181 HB3 -0.03 0.21 0.05 -0.04 2.02 2.20 1ci1A1 PRO 181 HG2 -0.00 0.07 0.05 -0.04 2.03 2.10 1ci1A1 PRO 181 HG3 -0.01 0.08 -0.01 -0.04 2.03 2.05 1ci1A1 PRO 181 HD2 0.01 0.07 0.21 -0.04 3.68 3.93 1ci1A1 PRO 181 HD3 0.00 0.20 0.22 -0.04 3.65 4.03 1ci1A1 GLN 182 H 0.00 0.14 -0.21 -0.55 8.47 7.85 1ci1A1 GLN 182 HA -0.01 0.11 0.41 -0.75 4.36 4.12 1ci1A1 GLN 182 HB2 0.01 0.03 -0.06 -0.04 2.15 2.10 1ci1A1 GLN 182 HB3 0.00 0.07 0.07 -0.04 2.02 2.13 1ci1A1 GLN 182 HG2 0.02 -0.15 -0.01 -0.04 2.40 2.22 1ci1A1 GLN 182 HG3 0.01 0.06 -0.00 -0.04 2.39 2.42 1ci1A1 GLN 182 HE21 0.00 0.05 0.02 -0.04 6.97 7.00 1ci1A1 GLN 182 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1ci1A1 GLN 183 H 0.05 0.18 -0.37 -0.55 8.47 7.78 1ci1A1 GLN 183 HA 0.09 0.07 0.48 -0.75 4.36 4.25 1ci1A1 GLN 183 HB2 0.15 0.02 0.17 -0.04 2.15 2.45 1ci1A1 GLN 183 HB3 0.29 -0.00 -0.02 -0.04 2.02 2.24 1ci1A1 GLN 183 HG2 0.14 0.01 0.05 -0.04 2.40 2.55 1ci1A1 GLN 183 HG3 0.08 -0.00 0.00 -0.04 2.39 2.43 1ci1A1 GLN 183 HE21 -0.05 0.04 0.02 -0.04 6.97 6.94 1ci1A1 GLN 183 HE22 -0.00 0.03 0.01 -0.04 7.69 7.68 1ci1A1 ALA 184 H 0.00 0.47 -0.16 -0.55 8.40 8.16 1ci1A1 ALA 184 HA 0.29 0.00 0.46 -0.75 4.34 4.33 1ci1A1 ALA 184 HB3 -0.30 0.04 0.07 -0.04 1.41 1.18 1ci1A1 GLN 185 H -0.06 0.67 0.00 -0.55 8.47 8.53 1ci1A1 GLN 185 HA -0.09 0.02 0.32 -0.75 4.36 3.87 1ci1A1 GLN 185 HB2 -0.06 0.08 0.14 -0.04 2.15 2.26 1ci1A1 GLN 185 HB3 -0.02 0.04 0.17 -0.04 2.02 2.17 1ci1A1 GLN 185 HG2 -0.03 0.01 0.01 -0.04 2.40 2.35 1ci1A1 GLN 185 HG3 -0.01 0.01 -0.22 -0.04 2.39 2.14 1ci1A1 GLN 185 HE21 -0.01 0.06 -0.02 -0.04 6.97 6.96 1ci1A1 GLN 185 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.63 1ci1A1 GLU 186 H 0.03 0.48 -0.25 -0.55 8.60 8.30 1ci1A1 GLU 186 HA 0.02 0.02 0.37 -0.75 4.29 3.94 1ci1A1 GLU 186 HB2 0.03 0.07 0.14 -0.04 2.09 2.28 1ci1A1 GLU 186 HB3 0.05 0.10 0.15 -0.04 1.99 2.25 1ci1A1 GLU 186 HG2 0.02 -0.04 -0.29 -0.04 2.34 1.99 1ci1A1 GLU 186 HG3 0.02 -0.01 0.01 -0.04 2.34 2.32 1ci1A1 VAL 187 H 0.05 0.41 -0.15 -0.55 8.24 8.00 1ci1A1 VAL 187 HA -0.09 -0.01 0.44 -0.75 4.13 3.72 1ci1A1 VAL 187 HB -0.34 0.14 0.12 -0.04 2.12 2.00 1ci1A1 VAL 187 HG13 -0.83 -0.03 -0.12 -0.04 0.97 -0.05 1ci1A1 VAL 187 HG23 -0.04 0.01 0.05 -0.04 0.95 0.92 1ci1A1 HIS 188 H 0.23 0.62 -0.08 -0.55 8.41 8.64 1ci1A1 HIS 188 HA -0.03 -0.01 0.37 -0.75 4.63 4.21 1ci1A1 HIS 188 HB2 0.01 0.03 0.05 -0.04 3.26 3.30 1ci1A1 HIS 188 HB3 0.01 0.18 -0.09 -0.04 3.20 3.25 1ci1A1 HIS 188 HD2 0.14 0.04 0.07 -0.04 6.97 7.17 1ci1A1 HIS 188 HE1 0.18 -0.03 -0.62 -0.04 7.75 7.24 1ci1A1 GLU 189 H 0.08 0.70 -0.16 -0.55 8.60 8.67 1ci1A1 GLU 189 HA 0.04 0.05 0.39 -0.75 4.29 4.01 1ci1A1 GLU 189 HB2 0.02 0.15 0.10 -0.04 2.09 2.33 1ci1A1 GLU 189 HB3 0.02 0.10 0.13 -0.04 1.99 2.20 1ci1A1 GLU 189 HG2 0.01 -0.04 -0.08 -0.04 2.34 2.19 1ci1A1 GLU 189 HG3 0.01 0.01 0.03 -0.04 2.34 2.35 1ci1A1 LEU 190 H 0.01 0.46 -0.16 -0.55 8.37 8.13 1ci1A1 LEU 190 HA 0.03 -0.01 0.40 -0.75 4.35 4.01 1ci1A1 LEU 190 HB2 -0.00 0.00 0.13 -0.04 1.64 1.73 1ci1A1 LEU 190 HB3 -0.05 0.17 0.21 -0.04 1.64 1.93 1ci1A1 LEU 190 HG 0.00 0.01 -0.23 -0.04 1.64 1.38 1ci1A1 LEU 190 HD13 0.03 -0.01 0.02 -0.04 0.93 0.92 1ci1A1 LEU 190 HD23 -0.06 -0.02 -0.02 -0.04 0.89 0.75 1ci1A1 LEU 191 H -0.03 0.55 -0.18 -0.55 8.37 8.16 1ci1A1 LEU 191 HA 0.01 -0.05 0.40 -0.75 4.35 3.95 1ci1A1 LEU 191 HB2 -0.08 0.14 0.18 -0.04 1.64 1.84 1ci1A1 LEU 191 HB3 -0.01 0.07 -0.09 -0.04 1.64 1.56 1ci1A1 LEU 191 HG -0.06 0.00 -0.07 -0.04 1.64 1.47 1ci1A1 LEU 191 HD13 -0.14 -0.03 -0.10 -0.04 0.93 0.62 1ci1A1 LEU 191 HD23 -0.23 0.01 -0.14 -0.04 0.89 0.48 1ci1A1 ARG 192 H 0.04 0.60 -0.06 -0.55 8.46 8.48 1ci1A1 ARG 192 HA 0.04 0.06 0.47 -0.75 4.34 4.16 1ci1A1 ARG 192 HB2 0.04 0.12 0.14 -0.04 1.90 2.15 1ci1A1 ARG 192 HB3 0.02 -0.01 0.06 -0.04 1.80 1.83 1ci1A1 ARG 192 HG2 -0.00 -0.17 -0.01 -0.04 1.67 1.45 1ci1A1 ARG 192 HG3 0.02 0.10 0.10 -0.04 1.67 1.84 1ci1A1 ARG 192 HD2 0.01 -0.13 -0.03 -0.04 3.22 3.03 1ci1A1 ARG 192 HD3 0.01 0.15 -0.02 -0.04 3.22 3.32 1ci1A1 ARG 193 H 0.05 0.52 -0.16 -0.55 8.46 8.31 1ci1A1 ARG 193 HA -0.00 0.03 0.47 -0.75 4.34 4.08 1ci1A1 ARG 193 HB2 0.05 0.12 0.16 -0.04 1.90 2.19 1ci1A1 ARG 193 HB3 0.03 -0.07 -0.01 -0.04 1.80 1.71 1ci1A1 ARG 193 HG2 0.00 -0.05 0.02 -0.04 1.67 1.60 1ci1A1 ARG 193 HG3 0.01 0.08 0.04 -0.04 1.67 1.77 1ci1A1 ARG 193 HD2 0.02 0.01 -0.11 -0.04 3.22 3.11 1ci1A1 ARG 193 HD3 0.01 -0.06 -0.03 -0.04 3.22 3.11 1ci1A1 TRP 194 H 0.23 0.47 -0.18 -0.55 7.97 7.94 1ci1A1 TRP 194 HA -0.05 0.01 0.40 -0.75 4.62 4.23 1ci1A1 TRP 194 HB2 -0.03 0.03 0.12 -0.04 3.23 3.31 1ci1A1 TRP 194 HB3 -0.04 0.14 0.11 -0.04 3.23 3.39 1ci1A1 TRP 194 HD1 -0.02 -0.03 -0.00 -0.04 7.22 7.13 1ci1A1 TRP 194 HE1 -0.01 -0.02 -0.03 -0.04 10.20 10.10 1ci1A1 TRP 194 HE3 -0.07 0.10 -0.34 -0.04 7.59 7.24 1ci1A1 TRP 194 HZ2 0.01 -0.01 -0.03 -0.04 7.44 7.37 1ci1A1 TRP 194 HZ3 0.02 0.03 -0.14 -0.04 7.13 6.99 1ci1A1 TRP 194 HH2 0.06 0.02 -0.07 -0.04 7.19 7.16 1ci1A1 VAL 195 H 0.20 0.40 -0.29 -0.55 8.24 8.00 1ci1A1 VAL 195 HA -0.16 0.01 0.39 -0.75 4.13 3.62 1ci1A1 VAL 195 HB -0.03 0.17 0.14 -0.04 2.12 2.36 1ci1A1 VAL 195 HG13 -0.39 -0.01 -0.17 -0.04 0.97 0.36 1ci1A1 VAL 195 HG23 0.12 0.05 -0.00 -0.04 0.95 1.07 1ci1A1 ARG 196 H -0.07 0.52 -0.17 -0.55 8.46 8.18 1ci1A1 ARG 196 HA -0.14 0.30 0.49 -0.75 4.34 4.24 1ci1A1 ARG 196 HB2 -0.06 0.10 0.11 -0.04 1.90 2.01 1ci1A1 ARG 196 HB3 -0.07 0.04 0.19 -0.04 1.80 1.92 1ci1A1 ARG 196 HG2 -0.08 -0.04 -0.29 -0.04 1.67 1.21 1ci1A1 ARG 196 HG3 -0.07 -0.06 -0.20 -0.04 1.67 1.29 1ci1A1 ARG 196 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 1ci1A1 ARG 196 HD3 -0.04 -0.06 -0.06 -0.04 3.22 3.01 1ci1A1 SER 197 H -0.16 0.68 -0.03 -0.55 8.46 8.40 1ci1A1 SER 197 HA -0.15 -0.02 0.33 -0.75 4.49 3.89 1ci1A1 SER 197 HB2 -0.18 -0.07 0.08 -0.04 3.95 3.74 1ci1A1 SER 197 HB3 -0.14 -0.00 0.11 -0.04 3.93 3.87 1ci1A1 LYS 198 H -0.43 0.18 -0.69 -0.55 8.42 6.93 1ci1A1 LYS 198 HA -0.36 0.12 0.83 -0.75 4.32 4.15 1ci1A1 LYS 198 HB2 -1.02 0.24 0.15 -0.04 1.87 1.20 1ci1A1 LYS 198 HB3 -0.59 -0.03 -0.08 -0.04 1.79 1.05 1ci1A1 LYS 198 HG2 -1.13 -0.06 -0.04 -0.04 1.46 0.19 1ci1A1 LYS 198 HG3 -0.51 -0.03 0.02 -0.04 1.46 0.90 1ci1A1 LYS 198 HD2 -0.98 0.04 -0.14 -0.04 1.69 0.58 1ci1A1 LYS 198 HD3 -2.41 -0.06 -0.03 -0.04 1.68 -0.86 1ci1A1 LYS 198 HE2 -0.37 0.04 -0.11 -0.04 2.99 2.51 1ci1A1 LYS 198 HE3 -0.41 -0.06 -0.05 -0.04 2.99 2.42 1ci1A1 LEU 199 H -0.32 0.73 0.16 -0.55 8.37 8.40 1ci1A1 LEU 199 HA -0.20 0.19 1.05 -0.75 4.35 4.64 1ci1A1 LEU 199 HB2 -0.46 0.11 0.07 -0.04 1.64 1.31 1ci1A1 LEU 199 HB3 -0.32 -0.11 0.13 -0.04 1.64 1.29 1ci1A1 LEU 199 HG -0.31 0.05 -0.38 -0.04 1.64 0.96 1ci1A1 LEU 199 HD13 -1.05 -0.00 -0.06 -0.04 0.93 -0.22 1ci1A1 LEU 199 HD23 -0.17 -0.00 -0.01 -0.04 0.89 0.66 1ci1A1 GLY 200 H -0.19 0.55 0.17 -0.55 8.43 8.41 1ci1A1 GLY 200 HA2 -0.10 0.05 0.35 -0.51 4.01 3.80 1ci1A1 GLY 200 HA3 -0.10 0.12 0.94 -0.51 4.01 4.46 1ci1A1 THR 201 H -0.06 0.13 0.18 -0.55 8.28 7.97 1ci1A1 THR 201 HA -0.06 0.16 0.55 -0.75 4.39 4.28 1ci1A1 THR 201 HB -0.03 0.03 0.01 -0.04 4.32 4.29 1ci1A1 THR 201 HG23 -0.03 0.02 0.00 -0.04 1.22 1.17 1ci1A1 ASP 202 H -0.04 0.06 0.04 -0.55 8.40 7.91 1ci1A1 ASP 202 HA -0.02 0.11 0.34 -0.75 4.63 4.32 1ci1A1 ASP 202 HB2 -0.01 0.09 -0.05 -0.04 2.71 2.70 1ci1A1 ASP 202 HB3 -0.01 0.03 0.09 -0.04 2.70 2.77 1ci1A1 ILE 203 H -0.06 0.10 -0.27 -0.55 8.25 7.47 1ci1A1 ILE 203 HA -0.00 0.10 0.33 -0.75 4.18 3.86 1ci1A1 ILE 203 HB -0.17 0.03 -0.11 -0.04 1.89 1.60 1ci1A1 ILE 203 HG12 0.02 0.05 -0.04 -0.04 1.49 1.48 1ci1A1 ILE 203 HG13 -0.03 -0.12 -0.03 -0.04 1.21 0.99 1ci1A1 ILE 203 HG23 -0.26 0.02 -0.25 -0.04 0.93 0.40 1ci1A1 ILE 203 HD13 -0.10 0.05 0.03 -0.04 0.88 0.82 1ci1A1 ALA 204 H -0.10 0.25 -0.34 -0.55 8.40 7.67 1ci1A1 ALA 204 HA -0.07 0.02 0.33 -0.75 4.34 3.86 1ci1A1 ALA 204 HB3 -0.07 0.00 0.02 -0.04 1.41 1.32 1ci1A1 ALA 205 H -0.03 0.45 -0.38 -0.55 8.40 7.90 1ci1A1 ALA 205 HA 0.00 0.04 0.47 -0.75 4.34 4.10 1ci1A1 ALA 205 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.41 1ci1A1 GLN 206 H 0.01 0.31 -0.11 -0.55 8.47 8.14 1ci1A1 GLN 206 HA 0.04 0.10 0.60 -0.75 4.36 4.35 1ci1A1 GLN 206 HB2 0.05 0.02 0.07 -0.04 2.15 2.25 1ci1A1 GLN 206 HB3 0.06 -0.04 0.08 -0.04 2.02 2.09 1ci1A1 GLN 206 HG2 0.02 0.19 0.07 -0.04 2.40 2.63 1ci1A1 GLN 206 HG3 0.03 -0.11 -0.01 -0.04 2.39 2.27 1ci1A1 GLN 206 HE21 0.02 -0.01 -0.06 -0.04 6.97 6.88 1ci1A1 GLN 206 HE22 0.02 -0.05 -0.05 -0.04 7.69 7.56 1ci1A1 LEU 207 H 0.04 0.23 -0.32 -0.55 8.37 7.78 1ci1A1 LEU 207 HA 0.13 0.04 0.40 -0.75 4.35 4.16 1ci1A1 LEU 207 HB2 0.08 0.04 0.04 -0.04 1.64 1.76 1ci1A1 LEU 207 HB3 0.06 0.07 0.06 -0.04 1.64 1.79 1ci1A1 LEU 207 HG 0.14 -0.00 -0.41 -0.04 1.64 1.32 1ci1A1 LEU 207 HD13 0.32 -0.03 -0.01 -0.04 0.93 1.16 1ci1A1 LEU 207 HD23 0.13 -0.05 -0.12 -0.04 0.89 0.80 1ci1A1 ARG 208 H 0.13 0.18 0.23 -0.55 8.46 8.44 1ci1A1 ARG 208 HA 0.09 0.21 0.76 -0.75 4.34 4.64 1ci1A1 ARG 208 HB2 0.13 -0.01 0.19 -0.04 1.90 2.17 1ci1A1 ARG 208 HB3 0.12 -0.12 -0.06 -0.04 1.80 1.70 1ci1A1 ARG 208 HG2 0.10 0.01 -0.01 -0.04 1.67 1.73 1ci1A1 ARG 208 HG3 0.09 0.05 -0.05 -0.04 1.67 1.72 1ci1A1 ARG 208 HD2 0.09 0.04 -0.09 -0.04 3.22 3.22 1ci1A1 ARG 208 HD3 0.10 0.16 -0.07 -0.04 3.22 3.37 1ci1A1 ILE 209 H 0.10 0.32 0.14 -0.55 8.25 8.26 1ci1A1 ILE 209 HA 0.06 0.14 0.97 -0.75 4.18 4.59 1ci1A1 ILE 209 HB 0.17 0.18 0.24 -0.04 1.89 2.45 1ci1A1 ILE 209 HG12 0.08 0.16 -0.23 -0.04 1.49 1.45 1ci1A1 ILE 209 HG13 0.05 -0.01 -0.03 -0.04 1.21 1.18 1ci1A1 ILE 209 HG23 -0.29 -0.05 -0.09 -0.04 0.93 0.45 1ci1A1 ILE 209 HD13 0.06 -0.00 -0.21 -0.04 0.88 0.69 1ci1A1 LEU 210 H 0.08 0.99 0.33 -0.55 8.37 9.22 1ci1A1 LEU 210 HA 0.13 0.18 0.60 -0.75 4.35 4.49 1ci1A1 LEU 210 HB2 0.08 -0.15 -0.14 -0.04 1.64 1.39 1ci1A1 LEU 210 HB3 0.08 -0.07 -0.36 -0.04 1.64 1.25 1ci1A1 LEU 210 HG 0.10 0.12 -0.24 -0.04 1.64 1.58 1ci1A1 LEU 210 HD13 0.10 -0.00 -0.30 -0.04 0.93 0.69 1ci1A1 LEU 210 HD23 0.07 0.00 -0.39 -0.04 0.89 0.53 1ci1A1 TYR 211 H 0.20 0.64 0.31 -0.55 8.29 8.89 1ci1A1 TYR 211 HA 0.26 0.23 1.04 -0.75 4.56 5.33 1ci1A1 TYR 211 HB2 0.17 0.02 0.07 -0.04 3.06 3.28 1ci1A1 TYR 211 HB3 0.20 0.08 0.16 -0.04 2.98 3.38 1ci1A1 TYR 211 HD2 0.33 -0.01 -0.03 -0.04 7.15 7.40 1ci1A1 TYR 211 HE2 -0.04 -0.08 -0.07 -0.04 6.85 6.63 1ci1A1 GLY 212 H -1.04 0.63 0.38 -0.55 8.43 7.85 1ci1A1 GLY 212 HA2 -0.25 0.12 0.77 -0.51 4.01 4.13 1ci1A1 GLY 212 HA3 -0.29 0.01 0.31 -0.51 4.01 3.54 1ci1A1 GLY 213 H -0.19 0.01 0.16 -0.55 8.43 7.86 1ci1A1 GLY 213 HA2 -0.19 -0.07 0.32 -0.51 4.01 3.57 1ci1A1 GLY 213 HA3 -0.35 0.28 0.97 -0.51 4.01 4.40 1ci1A1 SER 214 H -0.04 -0.04 0.27 -0.55 8.46 8.11 1ci1A1 SER 214 HA 0.02 -0.06 0.36 -0.75 4.49 4.05 1ci1A1 SER 214 HB2 0.07 0.31 -0.19 -0.04 3.95 4.10 1ci1A1 SER 214 HB3 0.06 0.04 0.10 -0.04 3.93 4.09 1ci1A1 VAL 215 H 0.02 -0.11 -0.14 -0.55 8.24 7.46 1ci1A1 VAL 215 HA 0.05 0.17 0.40 -0.75 4.13 3.99 1ci1A1 VAL 215 HB 0.00 -0.13 0.00 -0.04 2.12 1.95 1ci1A1 VAL 215 HG13 -0.37 0.03 -0.24 -0.04 0.97 0.35 1ci1A1 VAL 215 HG23 0.21 0.01 -0.17 -0.04 0.95 0.97 1ci1A1 THR 216 H -0.05 0.25 0.18 -0.55 8.28 8.11 1ci1A1 THR 216 HA -0.01 0.18 0.67 -0.75 4.39 4.47 1ci1A1 THR 216 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 1ci1A1 THR 216 HG23 0.02 0.06 -0.31 -0.04 1.22 0.95 1ci1A1 ALA 217 H -0.01 0.22 0.11 -0.55 8.40 8.17 1ci1A1 ALA 217 HA -0.06 0.12 0.34 -0.75 4.34 3.98 1ci1A1 ALA 217 HB3 -0.00 0.06 0.07 -0.04 1.41 1.49 1ci1A1 LYS 218 H -0.01 -0.00 -0.38 -0.55 8.42 7.47 1ci1A1 LYS 218 HA -0.00 0.20 0.53 -0.75 4.32 4.29 1ci1A1 LYS 218 HB2 0.00 -0.08 0.03 -0.04 1.87 1.78 1ci1A1 LYS 218 HB3 0.01 0.07 -0.02 -0.04 1.79 1.81 1ci1A1 LYS 218 HG2 0.01 0.05 0.03 -0.04 1.46 1.50 1ci1A1 LYS 218 HG3 0.00 0.05 0.00 -0.04 1.46 1.47 1ci1A1 LYS 218 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 1ci1A1 LYS 218 HD3 0.01 -0.12 -0.01 -0.04 1.68 1.52 1ci1A1 LYS 218 HE2 0.01 0.04 -0.00 -0.04 2.99 2.99 1ci1A1 LYS 218 HE3 0.01 0.03 -0.01 -0.04 2.99 2.98 1ci1A1 ASN 219 H -0.03 0.27 -0.22 -0.55 8.53 8.00 1ci1A1 ASN 219 HA 0.00 0.24 0.90 -0.75 4.76 5.15 1ci1A1 ASN 219 HB2 0.02 0.03 0.12 -0.04 2.88 3.01 1ci1A1 ASN 219 HB3 0.01 0.04 -0.12 -0.04 2.79 2.68 1ci1A1 ASN 219 HD21 0.04 0.29 0.14 -0.04 7.03 7.46 1ci1A1 ASN 219 HD22 0.04 0.03 -0.01 -0.04 7.74 7.76 1ci1A1 ALA 220 H -0.10 0.26 0.06 -0.55 8.40 8.08 1ci1A1 ALA 220 HA -0.30 0.05 0.42 -0.75 4.34 3.76 1ci1A1 ALA 220 HB3 -0.40 0.03 0.02 -0.04 1.41 1.02 1ci1A1 ARG 221 H -0.00 0.12 -0.08 -0.55 8.46 7.95 1ci1A1 ARG 221 HA 0.12 0.26 0.37 -0.75 4.34 4.33 1ci1A1 ARG 221 HB2 0.02 -0.04 0.08 -0.04 1.90 1.92 1ci1A1 ARG 221 HB3 0.04 0.02 -0.08 -0.04 1.80 1.74 1ci1A1 ARG 221 HG2 0.02 0.01 0.06 -0.04 1.67 1.72 1ci1A1 ARG 221 HG3 0.02 -0.02 0.00 -0.04 1.67 1.63 1ci1A1 ARG 221 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 1ci1A1 ARG 221 HD3 0.07 -0.02 -0.06 -0.04 3.22 3.17 1ci1A1 THR 222 H 0.05 0.04 -0.33 -0.55 8.28 7.48 1ci1A1 THR 222 HA 0.04 0.10 0.41 -0.75 4.39 4.18 1ci1A1 THR 222 HB 0.02 -0.04 0.04 -0.04 4.32 4.30 1ci1A1 THR 222 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 1ci1A1 LEU 223 H 0.11 0.39 -0.18 -0.55 8.37 8.14 1ci1A1 LEU 223 HA 0.00 -0.08 0.48 -0.75 4.35 4.00 1ci1A1 LEU 223 HB2 0.33 0.12 0.20 -0.04 1.64 2.25 1ci1A1 LEU 223 HB3 0.25 -0.01 0.00 -0.04 1.64 1.83 1ci1A1 LEU 223 HG -0.00 -0.00 0.06 -0.04 1.64 1.65 1ci1A1 LEU 223 HD13 0.09 -0.02 -0.10 -0.04 0.93 0.86 1ci1A1 LEU 223 HD23 -0.32 0.00 -0.02 -0.04 0.89 0.51 1ci1A1 TYR 224 H 0.35 0.53 -0.13 -0.55 8.29 8.49 1ci1A1 TYR 224 HA -0.05 0.05 0.48 -0.75 4.56 4.29 1ci1A1 TYR 224 HB2 0.29 -0.12 0.03 -0.04 3.06 3.22 1ci1A1 TYR 224 HB3 0.09 0.11 0.07 -0.04 2.98 3.21 1ci1A1 TYR 224 HD2 -0.17 -0.10 -0.07 -0.04 7.15 6.76 1ci1A1 TYR 224 HE2 -0.07 -0.08 -0.18 -0.04 6.85 6.48 1ci1A1 GLN 225 H 0.06 0.18 -0.48 -0.55 8.47 7.69 1ci1A1 GLN 225 HA -0.03 0.06 0.38 -0.75 4.36 4.01 1ci1A1 GLN 225 HB2 0.00 0.29 0.19 -0.04 2.15 2.60 1ci1A1 GLN 225 HB3 -0.01 -0.13 -0.00 -0.04 2.02 1.83 1ci1A1 GLN 225 HG2 0.02 -0.00 0.04 -0.04 2.40 2.42 1ci1A1 GLN 225 HG3 0.05 0.21 0.06 -0.04 2.39 2.67 1ci1A1 GLN 225 HE21 0.01 -0.10 0.03 -0.04 6.97 6.87 1ci1A1 GLN 225 HE22 0.01 0.20 0.13 -0.04 7.69 7.99 1ci1A1 MET 226 H -0.08 0.21 -0.30 -0.55 8.47 7.75 1ci1A1 MET 226 HA -0.08 -0.06 0.45 -0.75 4.52 4.08 1ci1A1 MET 226 HB2 -0.15 0.13 0.13 -0.04 2.15 2.22 1ci1A1 MET 226 HB3 -0.10 -0.17 0.10 -0.04 2.03 1.82 1ci1A1 MET 226 HG2 -0.07 0.16 0.15 -0.04 2.63 2.83 1ci1A1 MET 226 HG3 -0.10 -0.03 0.12 -0.04 2.56 2.51 1ci1A1 MET 226 HE3 -0.02 0.04 -0.06 -0.04 2.10 2.02 1ci1A1 ARG 227 H -0.07 -0.00 0.19 -0.55 8.46 8.02 1ci1A1 ARG 227 HA -0.12 0.31 0.46 -0.75 4.34 4.24 1ci1A1 ARG 227 HB2 -0.05 0.08 0.12 -0.04 1.90 2.02 1ci1A1 ARG 227 HB3 -0.05 -0.01 0.15 -0.04 1.80 1.85 1ci1A1 ARG 227 HG2 -0.03 -0.09 0.08 -0.04 1.67 1.59 1ci1A1 ARG 227 HG3 -0.03 -0.00 -0.09 -0.04 1.67 1.50 1ci1A1 ARG 227 HD2 -0.02 0.06 -0.06 -0.04 3.22 3.16 1ci1A1 ARG 227 HD3 -0.02 0.02 0.01 -0.04 3.22 3.19 1ci1A1 ASP 228 H -0.07 -0.09 -0.19 -0.55 8.40 7.51 1ci1A1 ASP 228 HA -0.00 0.38 0.92 -0.75 4.63 5.17 1ci1A1 ASP 228 HB2 0.03 -0.11 -0.04 -0.04 2.71 2.55 1ci1A1 ASP 228 HB3 0.10 0.01 -0.03 -0.04 2.70 2.74 1ci1A1 ILE 229 H -0.15 0.25 -0.24 -0.55 8.25 7.55 1ci1A1 ILE 229 HA 0.04 0.12 0.79 -0.75 4.18 4.38 1ci1A1 ILE 229 HB -0.22 0.23 0.19 -0.04 1.89 2.05 1ci1A1 ILE 229 HG12 -0.94 -0.02 -0.11 -0.04 1.49 0.37 1ci1A1 ILE 229 HG13 -0.33 -0.19 -0.12 -0.04 1.21 0.53 1ci1A1 ILE 229 HG23 -0.11 -0.07 -0.06 -0.04 0.93 0.65 1ci1A1 ILE 229 HD13 -0.24 0.01 0.06 -0.04 0.88 0.67 1ci1A1 ASN 230 H 0.09 0.65 0.27 -0.55 8.53 9.00 1ci1A1 ASN 230 HA 0.08 0.31 0.87 -0.75 4.76 5.26 1ci1A1 ASN 230 HB2 0.08 -0.18 0.04 -0.04 2.88 2.78 1ci1A1 ASN 230 HB3 0.08 0.13 0.12 -0.04 2.79 3.08 1ci1A1 ASN 230 HD21 0.01 0.05 -0.12 -0.04 7.03 6.92 1ci1A1 ASN 230 HD22 0.01 0.09 -0.11 -0.04 7.74 7.69 1ci1A1 GLY 231 H -0.12 0.13 -0.12 -0.55 8.43 7.77 1ci1A1 GLY 231 HA2 -0.50 0.04 0.29 -0.51 4.01 3.33 1ci1A1 GLY 231 HA3 -0.13 0.36 1.07 -0.51 4.01 4.80 1ci1A1 PHE 232 H 0.03 0.53 0.39 -0.55 8.34 8.74 1ci1A1 PHE 232 HA 0.13 0.24 1.09 -0.75 4.62 5.32 1ci1A1 PHE 232 HB2 0.10 -0.07 -0.10 -0.04 3.15 3.03 1ci1A1 PHE 232 HB3 0.11 -0.06 -0.01 -0.04 3.06 3.06 1ci1A1 PHE 232 HD2 0.15 0.01 -0.10 -0.04 7.28 7.30 1ci1A1 PHE 232 HE2 0.02 0.05 -0.15 -0.04 7.38 7.27 1ci1A1 PHE 232 HZ 0.14 0.24 -0.07 -0.04 7.32 7.59 1ci1A1 LEU 233 H 0.15 0.63 0.22 -0.55 8.37 8.83 1ci1A1 LEU 233 HA 0.09 0.20 0.74 -0.75 4.35 4.63 1ci1A1 LEU 233 HB2 0.05 0.08 -0.18 -0.04 1.64 1.55 1ci1A1 LEU 233 HB3 -0.01 -0.11 -0.02 -0.04 1.64 1.46 1ci1A1 LEU 233 HG 0.04 -0.12 -0.28 -0.04 1.64 1.24 1ci1A1 LEU 233 HD13 0.03 0.04 -0.20 -0.04 0.93 0.77 1ci1A1 LEU 233 HD23 0.04 -0.01 -0.19 -0.04 0.89 0.69 1ci1A1 VAL 234 H 0.10 0.97 0.24 -0.55 8.24 9.00 1ci1A1 VAL 234 HA 0.05 -0.02 1.01 -0.75 4.13 4.41 1ci1A1 VAL 234 HB 0.10 0.08 0.03 -0.04 2.12 2.28 1ci1A1 VAL 234 HG13 0.10 -0.05 -0.21 -0.04 0.97 0.77 1ci1A1 VAL 234 HG23 0.26 0.06 -0.23 -0.04 0.95 1.00 1ci1A1 GLY 235 H 0.02 -0.02 0.15 -0.55 8.43 8.03 1ci1A1 GLY 235 HA2 0.03 0.51 0.90 -0.51 4.01 4.93 1ci1A1 GLY 235 HA3 0.03 -0.07 0.43 -0.51 4.01 3.89 1ci1A1 GLY 236 H 0.02 0.06 0.18 -0.55 8.43 8.14 1ci1A1 GLY 236 HA2 0.01 0.15 0.35 -0.51 4.01 4.01 1ci1A1 GLY 236 HA3 0.02 0.04 0.37 -0.51 4.01 3.92 1ci1A1 ALA 237 H 0.03 0.08 -0.11 -0.55 8.40 7.85 1ci1A1 ALA 237 HA 0.04 0.10 0.40 -0.75 4.34 4.13 1ci1A1 ALA 237 HB3 0.06 0.01 0.05 -0.04 1.41 1.48 1ci1A1 SER 238 H 0.03 0.51 -0.67 -0.55 8.46 7.80 1ci1A1 SER 238 HA -0.07 0.07 0.49 -0.75 4.49 4.22 1ci1A1 SER 238 HB2 -0.45 -0.04 0.05 -0.04 3.95 3.47 1ci1A1 SER 238 HB3 -0.14 -0.10 -0.14 -0.04 3.93 3.50 1ci1A1 LEU 239 H -0.00 0.38 -0.25 -0.55 8.37 7.95 1ci1A1 LEU 239 HA -0.31 0.16 0.65 -0.75 4.35 4.10 1ci1A1 LEU 239 HB2 -0.10 0.12 0.09 -0.04 1.64 1.71 1ci1A1 LEU 239 HB3 -0.21 -0.04 0.15 -0.04 1.64 1.50 1ci1A1 LEU 239 HG -0.19 0.01 -0.12 -0.04 1.64 1.30 1ci1A1 LEU 239 HD13 -0.11 -0.00 -0.03 -0.04 0.93 0.75 1ci1A1 LEU 239 HD23 -0.82 0.00 -0.05 -0.04 0.89 -0.02 1ci1A1 LYS 240 H 0.04 0.27 -0.52 -0.55 8.42 7.65 1ci1A1 LYS 240 HA -0.02 0.28 0.88 -0.75 4.32 4.71 1ci1A1 LYS 240 HB2 0.04 -0.11 0.06 -0.04 1.87 1.82 1ci1A1 LYS 240 HB3 0.01 0.05 0.11 -0.04 1.79 1.92 1ci1A1 LYS 240 HG2 -0.03 0.15 -0.46 -0.04 1.46 1.09 1ci1A1 LYS 240 HG3 0.01 -0.01 -0.12 -0.04 1.46 1.29 1ci1A1 LYS 240 HD2 0.00 0.02 -0.01 -0.04 1.69 1.65 1ci1A1 LYS 240 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 1ci1A1 LYS 240 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.87 1ci1A1 LYS 240 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1ci1A1 PRO 241 HA 0.10 0.14 0.38 -0.51 4.44 4.54 1ci1A1 PRO 241 HB2 0.04 0.01 -0.01 -0.04 2.28 2.28 1ci1A1 PRO 241 HB3 0.04 0.09 0.12 -0.04 2.02 2.22 1ci1A1 PRO 241 HG2 0.01 0.06 0.07 -0.04 2.03 2.12 1ci1A1 PRO 241 HG3 0.01 0.09 0.07 -0.04 2.03 2.15 1ci1A1 PRO 241 HD2 0.01 0.08 0.19 -0.04 3.68 3.92 1ci1A1 PRO 241 HD3 -0.01 0.21 0.22 -0.04 3.65 4.03 1ci1A1 GLU 242 H 0.08 0.00 -0.93 -0.55 8.60 7.20 1ci1A1 GLU 242 HA 0.06 0.06 0.41 -0.75 4.29 4.07 1ci1A1 GLU 242 HB2 0.05 0.02 0.06 -0.04 2.09 2.17 1ci1A1 GLU 242 HB3 0.08 0.13 0.05 -0.04 1.99 2.21 1ci1A1 GLU 242 HG2 0.07 0.04 -0.21 -0.04 2.34 2.19 1ci1A1 GLU 242 HG3 0.03 -0.03 0.08 -0.04 2.34 2.39 1ci1A1 PHE 243 H 0.27 0.72 -0.11 -0.55 8.34 8.66 1ci1A1 PHE 243 HA 0.05 -0.07 0.25 -0.75 4.62 4.10 1ci1A1 PHE 243 HB2 0.13 0.09 0.15 -0.04 3.15 3.48 1ci1A1 PHE 243 HB3 0.16 0.05 -0.02 -0.04 3.06 3.21 1ci1A1 PHE 243 HD2 0.17 -0.04 -0.13 -0.04 7.28 7.24 1ci1A1 PHE 243 HE2 0.15 0.03 -0.20 -0.04 7.38 7.33 1ci1A1 PHE 243 HZ -0.03 0.09 -0.52 -0.04 7.32 6.82 1ci1A1 VAL 244 H 0.18 0.33 -0.44 -0.55 8.24 7.76 1ci1A1 VAL 244 HA 0.24 0.11 0.33 -0.75 4.13 4.05 1ci1A1 VAL 244 HB 0.12 0.06 0.10 -0.04 2.12 2.35 1ci1A1 VAL 244 HG13 0.21 0.00 -0.13 -0.04 0.97 1.01 1ci1A1 VAL 244 HG23 0.17 0.01 -0.01 -0.04 0.95 1.09 1ci1A1 GLU 245 H 0.06 0.25 -0.13 -0.55 8.60 8.23 1ci1A1 GLU 245 HA 0.04 0.08 0.41 -0.75 4.29 4.07 1ci1A1 GLU 245 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 1ci1A1 GLU 245 HB3 0.00 -0.01 0.04 -0.04 1.99 1.99 1ci1A1 GLU 245 HG2 0.02 -0.01 0.03 -0.04 2.34 2.34 1ci1A1 GLU 245 HG3 0.04 0.03 0.02 -0.04 2.34 2.40 1ci1A1 ILE 246 H -0.06 0.34 -0.31 -0.55 8.25 7.68 1ci1A1 ILE 246 HA -0.14 -0.03 0.33 -0.75 4.18 3.59 1ci1A1 ILE 246 HB -0.13 0.20 -0.00 -0.04 1.89 1.92 1ci1A1 ILE 246 HG12 -0.16 -0.05 -0.35 -0.04 1.49 0.88 1ci1A1 ILE 246 HG13 -0.03 0.01 -0.15 -0.04 1.21 1.00 1ci1A1 ILE 246 HG23 -0.20 -0.00 -0.25 -0.04 0.93 0.44 1ci1A1 ILE 246 HD13 0.06 -0.04 -0.29 -0.04 0.88 0.57 1ci1A1 ILE 247 H -0.32 0.41 -0.32 -0.55 8.25 7.47 1ci1A1 ILE 247 HA -0.37 0.06 0.37 -0.75 4.18 3.48 1ci1A1 ILE 247 HB -0.77 0.15 0.09 -0.04 1.89 1.32 1ci1A1 ILE 247 HG12 -0.73 -0.01 -0.06 -0.04 1.49 0.65 1ci1A1 ILE 247 HG13 -1.01 0.05 -0.03 -0.04 1.21 0.18 1ci1A1 ILE 247 HG23 -1.35 0.00 -0.18 -0.04 0.93 -0.64 1ci1A1 ILE 247 HD13 -0.27 -0.03 -0.12 -0.04 0.88 0.42 1ci1A1 GLU 248 H -0.13 0.31 -0.28 -0.55 8.60 7.95 1ci1A1 GLU 248 HA -0.02 0.05 0.34 -0.75 4.29 3.90 1ci1A1 GLU 248 HB2 -0.00 0.13 0.09 -0.04 2.09 2.27 1ci1A1 GLU 248 HB3 0.03 -0.06 0.05 -0.04 1.99 1.97 1ci1A1 GLU 248 HG2 0.22 0.16 0.05 -0.04 2.34 2.73 1ci1A1 GLU 248 HG3 0.12 -0.13 -0.04 -0.04 2.34 2.24 1ci1A1 ALA 249 H -0.09 0.25 -0.51 -0.55 8.40 7.50 1ci1A1 ALA 249 HA -0.05 0.05 0.43 -0.75 4.34 4.01 1ci1A1 ALA 249 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.35 1ci1A1 THR 250 H -0.20 0.37 -0.77 -0.55 8.28 7.13 1ci1A1 THR 250 HA -1.26 0.19 0.71 -0.75 4.39 3.27 1ci1A1 THR 250 HB -0.40 0.03 0.09 -0.04 4.32 3.99 1ci1A1 THR 250 HG23 -0.26 -0.01 -0.15 -0.04 1.22 0.76 1ci1A1 LYS 251 H -0.28 0.14 -0.56 -0.55 8.42 7.16 1ci1A1 LYS 251 HA -0.83 0.13 0.33 -0.75 4.32 3.20 1ci1A1 LYS 251 HB2 -0.24 0.21 0.10 -0.04 1.87 1.89 1ci1A1 LYS 251 HB3 -0.16 -0.05 0.04 -0.04 1.79 1.58 1ci1A1 LYS 251 HG2 -0.28 -0.03 0.03 -0.04 1.46 1.14 1ci1A1 LYS 251 HG3 -0.83 -0.00 -0.02 -0.04 1.46 0.56 1ci1A1 LYS 251 HD2 -0.10 0.03 0.04 -0.04 1.69 1.62 1ci1A1 LYS 251 HD3 -0.06 -0.05 0.02 -0.04 1.68 1.55 1ci1A1 LYS 251 HE2 0.06 -0.09 0.04 -0.04 2.99 2.96 1ci1A1 LYS 251 HE3 -0.02 0.05 0.04 -0.04 2.99 3.01