============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. PHE 25 1.000 9.912 51.908 76.756 -99.200 -91.000 TYR 30 0.840 11.120 54.652 73.589 -99.200 -91.000 TYR 31 0.840 18.192 58.342 68.739 -99.200 -91.000 HIS 33 0.900 20.227 61.376 75.210 -99.200 -91.000 TRP 34 1.040 23.449 55.187 80.133 -99.200 -91.000 TRP6 34 1.020 22.899 53.946 82.075 -99.200 -91.000 TRP 45 1.040 24.058 63.938 77.637 -99.200 -91.000 TRP6 45 1.020 25.582 63.918 75.826 -99.200 -91.000 TRP 48 1.040 24.052 60.705 71.368 -99.200 -91.000 TRP6 48 1.020 24.051 59.257 69.496 -99.200 -91.000 PHE 62 1.000 31.454 61.896 81.841 -99.200 -91.000 TYR 78 0.840 23.701 45.427 79.732 -99.200 -91.000 TYR 92 0.840 27.189 57.351 87.421 -99.200 -91.000 TYR 93 0.840 18.861 60.361 88.276 -99.200 -91.000 TYR 103 0.840 0.840 64.743 64.959 -99.200 -91.000 TYR 104 0.840 1.807 66.625 72.433 -99.200 -91.000 TYR 108 0.840 8.296 56.553 78.520 -99.200 -91.000 TRP 109 1.040 14.127 61.458 82.671 -99.200 -91.000 TRP6 109 1.020 16.377 62.111 82.978 -99.200 -91.000 TYR 128 0.840 21.229 50.483 117.856 -99.200 -91.000 TYR 151 0.840 23.515 54.037 106.026 -99.200 -91.000 PHE 152 1.000 31.109 53.809 102.426 -99.200 -91.000 TRP 160 1.040 8.390 54.864 109.902 -99.200 -91.000 TRP6 160 1.020 8.999 54.341 112.127 -99.200 -91.000 HIS 170 0.900 8.577 65.231 108.770 -99.200 -91.000 PHE 172 1.000 14.498 64.101 110.322 -99.200 -91.000 TYR 181 0.840 27.042 57.896 103.754 -99.200 -91.000 TRP 194 1.040 3.425 52.741 119.770 -99.200 -91.000 TRP6 194 1.020 4.480 53.742 121.636 -99.200 -91.000 HIS 205 0.900 23.680 49.052 103.469 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1il1A1 GLN 3 HA -0.09 -0.05 0.25 -0.75 4.36 3.71 1il1A1 GLN 3 HB2 -0.09 -0.01 0.07 -0.04 2.15 2.08 1il1A1 GLN 3 HB3 -0.10 -0.07 0.08 -0.04 2.02 1.89 1il1A1 GLN 3 HG2 -0.04 0.04 -0.19 -0.04 2.40 2.17 1il1A1 GLN 3 HG3 -0.02 0.02 0.03 -0.04 2.39 2.37 1il1A1 GLN 3 HE21 -0.02 -0.01 -0.00 -0.04 6.97 6.90 1il1A1 GLN 3 HE22 -0.01 0.03 -0.01 -0.04 7.69 7.66 1il1A1 LEU 4 H -0.02 0.17 0.08 -0.55 8.37 8.06 1il1A1 LEU 4 HA -0.12 0.26 0.81 -0.75 4.35 4.55 1il1A1 LEU 4 HB2 0.00 0.01 -0.21 -0.04 1.64 1.41 1il1A1 LEU 4 HB3 -0.07 -0.03 -0.12 -0.04 1.64 1.37 1il1A1 LEU 4 HG 0.05 -0.01 -0.23 -0.04 1.64 1.41 1il1A1 LEU 4 HD13 -0.07 -0.04 -0.36 -0.04 0.93 0.42 1il1A1 LEU 4 HD23 -0.08 0.01 -0.25 -0.04 0.89 0.54 1il1A1 GLN 5 H -0.09 0.81 0.40 -0.55 8.47 9.04 1il1A1 GLN 5 HA -0.02 0.14 1.01 -0.75 4.36 4.73 1il1A1 GLN 5 HB2 -0.07 -0.04 0.10 -0.04 2.15 2.11 1il1A1 GLN 5 HB3 -0.04 0.04 -0.03 -0.04 2.02 1.95 1il1A1 GLN 5 HG2 -0.04 0.04 -0.08 -0.04 2.40 2.27 1il1A1 GLN 5 HG3 -0.07 0.06 -0.16 -0.04 2.39 2.18 1il1A1 GLN 5 HE21 -0.04 -0.02 -0.05 -0.04 6.97 6.83 1il1A1 GLN 5 HE22 -0.03 0.02 -0.04 -0.04 7.69 7.60 1il1A1 GLN 6 H 0.01 0.17 0.22 -0.55 8.47 8.32 1il1A1 GLN 6 HA 0.02 0.30 1.08 -0.75 4.36 5.01 1il1A1 GLN 6 HB2 0.05 0.07 0.01 -0.04 2.15 2.24 1il1A1 GLN 6 HB3 0.10 0.08 0.11 -0.04 2.02 2.27 1il1A1 GLN 6 HG2 -0.02 0.07 -0.05 -0.04 2.40 2.35 1il1A1 GLN 6 HG3 0.02 -0.15 -0.02 -0.04 2.39 2.20 1il1A1 GLN 6 HE21 0.16 0.43 0.08 -0.04 6.97 7.60 1il1A1 GLN 6 HE22 0.19 0.10 -0.03 -0.04 7.69 7.91 1il1A1 SER 7 H 0.06 0.20 0.24 -0.55 8.46 8.42 1il1A1 SER 7 HA 0.01 0.04 0.43 -0.75 4.49 4.22 1il1A1 SER 7 HB2 0.02 0.14 0.12 -0.04 3.95 4.19 1il1A1 SER 7 HB3 0.03 -0.02 0.14 -0.04 3.93 4.04 1il1A1 GLY 8 H -0.00 0.05 0.16 -0.55 8.43 8.09 1il1A1 GLY 8 HA2 -0.01 0.09 0.52 -0.51 4.01 4.10 1il1A1 GLY 8 HA3 -0.02 0.02 0.36 -0.51 4.01 3.85 1il1A1 ALA 9 H -0.04 0.03 0.19 -0.55 8.40 8.04 1il1A1 ALA 9 HA -0.02 0.07 0.47 -0.75 4.34 4.11 1il1A1 ALA 9 HB3 -0.06 -0.00 0.17 -0.04 1.41 1.48 1il1A1 GLU 10 H -0.03 0.62 0.41 -0.55 8.60 9.06 1il1A1 GLU 10 HA -0.03 0.16 0.95 -0.75 4.29 4.62 1il1A1 GLU 10 HB2 -0.04 -0.09 0.04 -0.04 2.09 1.96 1il1A1 GLU 10 HB3 -0.03 -0.02 -0.01 -0.04 1.99 1.89 1il1A1 GLU 10 HG2 -0.03 0.38 -0.56 -0.04 2.34 2.09 1il1A1 GLU 10 HG3 -0.04 -0.08 -0.12 -0.04 2.34 2.06 1il1A1 LEU 11 H -0.01 0.25 0.17 -0.55 8.37 8.24 1il1A1 LEU 11 HA 0.01 0.22 0.98 -0.75 4.35 4.81 1il1A1 LEU 11 HB2 0.00 -0.01 0.01 -0.04 1.64 1.60 1il1A1 LEU 11 HB3 0.03 -0.01 0.18 -0.04 1.64 1.80 1il1A1 LEU 11 HG 0.09 0.00 -0.25 -0.04 1.64 1.44 1il1A1 LEU 11 HD13 0.15 0.03 -0.08 -0.04 0.93 1.00 1il1A1 LEU 11 HD23 0.19 0.04 -0.20 -0.04 0.89 0.87 1il1A1 VAL 12 H 0.03 0.67 0.30 -0.55 8.24 8.68 1il1A1 VAL 12 HA 0.01 0.18 1.01 -0.75 4.13 4.57 1il1A1 VAL 12 HB -0.02 -0.02 -0.21 -0.04 2.12 1.83 1il1A1 VAL 12 HG13 0.00 0.01 -0.30 -0.04 0.97 0.64 1il1A1 VAL 12 HG23 -0.01 0.04 -0.14 -0.04 0.95 0.80 1il1A1 ARG 13 H 0.01 0.11 0.14 -0.55 8.46 8.17 1il1A1 ARG 13 HA 0.04 0.31 0.61 -0.75 4.34 4.55 1il1A1 ARG 13 HB2 0.01 -0.06 0.14 -0.04 1.90 1.95 1il1A1 ARG 13 HB3 0.01 0.08 -0.01 -0.04 1.80 1.84 1il1A1 ARG 13 HG2 0.02 -0.01 0.06 -0.04 1.67 1.70 1il1A1 ARG 13 HG3 0.03 0.16 0.02 -0.04 1.67 1.85 1il1A1 ARG 13 HD2 0.02 0.04 0.00 -0.04 3.22 3.25 1il1A1 ARG 13 HD3 0.01 -0.05 0.06 -0.04 3.22 3.19 1il1A1 SER 14 H 0.03 0.12 0.00 -0.55 8.46 8.06 1il1A1 SER 14 HA 0.02 0.08 0.26 -0.75 4.49 4.10 1il1A1 SER 14 HB2 0.03 -0.04 0.00 -0.04 3.95 3.89 1il1A1 SER 14 HB3 0.02 -0.00 0.06 -0.04 3.93 3.96 1il1A1 GLY 15 H 0.01 0.84 0.28 -0.55 8.43 9.00 1il1A1 GLY 15 HA2 0.00 -0.02 0.33 -0.51 4.01 3.81 1il1A1 GLY 15 HA3 0.00 0.09 0.65 -0.51 4.01 4.23 1il1A1 ALA 16 H 0.00 0.61 -0.31 -0.55 8.40 8.16 1il1A1 ALA 16 HA -0.01 0.07 0.57 -0.75 4.34 4.21 1il1A1 ALA 16 HB3 -0.01 -0.00 0.13 -0.04 1.41 1.48 1il1A1 SER 17 H -0.03 0.20 0.23 -0.55 8.46 8.31 1il1A1 SER 17 HA -0.05 0.25 0.97 -0.75 4.49 4.91 1il1A1 SER 17 HB2 -0.06 0.12 0.07 -0.04 3.95 4.04 1il1A1 SER 17 HB3 -0.04 -0.09 -0.03 -0.04 3.93 3.73 1il1A1 VAL 18 H -0.10 0.60 0.33 -0.55 8.24 8.52 1il1A1 VAL 18 HA -0.08 0.17 0.91 -0.75 4.13 4.38 1il1A1 VAL 18 HB -0.10 0.01 -0.24 -0.04 2.12 1.75 1il1A1 VAL 18 HG13 -0.23 0.01 -0.12 -0.04 0.97 0.59 1il1A1 VAL 18 HG23 -0.11 0.03 -0.09 -0.04 0.95 0.74 1il1A1 LYS 19 H -0.08 0.25 0.14 -0.55 8.42 8.17 1il1A1 LYS 19 HA -0.12 0.18 0.92 -0.75 4.32 4.55 1il1A1 LYS 19 HB2 -0.07 -0.03 -0.03 -0.04 1.87 1.71 1il1A1 LYS 19 HB3 -0.02 0.01 0.07 -0.04 1.79 1.81 1il1A1 LYS 19 HG2 0.02 0.01 -0.15 -0.04 1.46 1.30 1il1A1 LYS 19 HG3 -0.08 -0.00 -0.07 -0.04 1.46 1.27 1il1A1 LYS 19 HD2 -0.08 0.01 -0.08 -0.04 1.69 1.49 1il1A1 LYS 19 HD3 -0.19 -0.02 -0.10 -0.04 1.68 1.33 1il1A1 LYS 19 HE2 -0.10 -0.01 -0.12 -0.04 2.99 2.73 1il1A1 LYS 19 HE3 -0.07 -0.00 -0.09 -0.04 2.99 2.78 1il1A1 LEU 20 H -0.21 0.61 0.29 -0.55 8.37 8.53 1il1A1 LEU 20 HA -0.02 0.17 0.95 -0.75 4.35 4.69 1il1A1 LEU 20 HB2 -0.62 -0.02 0.07 -0.04 1.64 1.03 1il1A1 LEU 20 HB3 0.01 0.02 0.00 -0.04 1.64 1.63 1il1A1 LEU 20 HG -0.35 0.00 -0.24 -0.04 1.64 1.01 1il1A1 LEU 20 HD13 -0.48 -0.00 -0.11 -0.04 0.93 0.29 1il1A1 LEU 20 HD23 -0.12 0.05 -0.19 -0.04 0.89 0.58 1il1A1 SER 21 H 0.10 0.12 0.23 -0.55 8.46 8.37 1il1A1 SER 21 HA -0.06 0.42 1.18 -0.75 4.49 5.27 1il1A1 SER 21 HB2 -0.23 0.01 0.01 -0.04 3.95 3.70 1il1A1 SER 21 HB3 0.05 -0.01 -0.11 -0.04 3.93 3.83 1il1A1 CYS 22 H -0.09 0.50 0.29 -0.55 8.50 8.64 1il1A1 CYS 22 HA -0.04 0.22 0.81 -0.75 4.58 4.81 1il1A1 CYS 22 HB2 -0.21 0.02 -0.21 -0.04 2.97 2.53 1il1A1 CYS 22 HB3 -0.02 -0.03 0.06 -0.04 2.97 2.95 1il1A1 ALA 23 H -0.08 0.72 0.38 -0.55 8.40 8.87 1il1A1 ALA 23 HA -0.12 0.26 1.20 -0.75 4.34 4.92 1il1A1 ALA 23 HB3 -0.10 0.01 0.06 -0.04 1.41 1.34 1il1A1 THR 24 H -0.18 0.61 0.40 -0.55 8.28 8.56 1il1A1 THR 24 HA -0.25 0.15 0.69 -0.75 4.39 4.23 1il1A1 THR 24 HB -0.43 0.03 -0.28 -0.04 4.32 3.60 1il1A1 THR 24 HG23 -0.85 0.01 -0.18 -0.04 1.22 0.17 1il1A1 SER 25 H -0.27 0.16 0.24 -0.55 8.46 8.04 1il1A1 SER 25 HA -0.15 0.23 0.84 -0.75 4.49 4.64 1il1A1 SER 25 HB2 -0.11 0.01 0.03 -0.04 3.95 3.85 1il1A1 SER 25 HB3 -0.08 0.00 0.15 -0.04 3.93 3.96 1il1A1 ASP 26 H -0.41 0.05 0.15 -0.55 8.40 7.64 1il1A1 ASP 26 HA -0.06 0.16 0.67 -0.75 4.63 4.65 1il1A1 ASP 26 HB2 -0.18 0.08 0.04 -0.04 2.71 2.60 1il1A1 ASP 26 HB3 0.00 0.00 0.15 -0.04 2.70 2.81 1il1A1 PHE 27 H -0.34 0.18 -0.36 -0.55 8.34 7.27 1il1A1 PHE 27 HA 0.04 0.06 0.23 -0.75 4.62 4.19 1il1A1 PHE 27 HB2 0.19 -0.05 0.01 -0.04 3.15 3.26 1il1A1 PHE 27 HB3 0.08 0.30 0.14 -0.04 3.06 3.55 1il1A1 PHE 27 HD2 -0.07 0.10 -0.63 -0.04 7.28 6.63 1il1A1 PHE 27 HE2 -0.52 0.05 -0.25 -0.04 7.38 6.63 1il1A1 PHE 27 HZ -0.23 -0.02 -0.22 -0.04 7.32 6.81 1il1A1 ASN 28 H 0.29 0.16 0.07 -0.55 8.53 8.51 1il1A1 ASN 28 HA 0.09 0.17 0.61 -0.75 4.76 4.88 1il1A1 ASN 28 HB2 0.10 0.09 0.10 -0.04 2.88 3.13 1il1A1 ASN 28 HB3 0.15 -0.03 0.15 -0.04 2.79 3.02 1il1A1 ASN 28 HD21 0.05 0.06 -0.00 -0.04 7.03 7.09 1il1A1 ASN 28 HD22 0.05 0.05 -0.00 -0.04 7.74 7.80 1il1A1 ILE 29 H 0.09 0.26 0.14 -0.55 8.25 8.19 1il1A1 ILE 29 HA 0.30 0.12 0.19 -0.75 4.18 4.04 1il1A1 ILE 29 HB 0.02 0.14 -0.02 -0.04 1.89 1.98 1il1A1 ILE 29 HG12 0.11 -0.01 0.00 -0.04 1.49 1.55 1il1A1 ILE 29 HG13 0.10 0.02 -0.09 -0.04 1.21 1.19 1il1A1 ILE 29 HG23 0.06 -0.01 -0.21 -0.04 0.93 0.73 1il1A1 ILE 29 HD13 0.03 0.02 -0.22 -0.04 0.88 0.66 1il1A1 LYS 30 H 0.14 -0.01 -0.77 -0.55 8.42 7.22 1il1A1 LYS 30 HA 0.06 0.07 0.47 -0.75 4.32 4.17 1il1A1 LYS 30 HB2 0.06 -0.03 -0.00 -0.04 1.87 1.86 1il1A1 LYS 30 HB3 0.05 0.03 -0.05 -0.04 1.79 1.78 1il1A1 LYS 30 HG2 0.02 0.03 -0.02 -0.04 1.46 1.45 1il1A1 LYS 30 HG3 0.00 -0.03 0.11 -0.04 1.46 1.50 1il1A1 LYS 30 HD2 0.03 0.10 0.00 -0.04 1.69 1.78 1il1A1 LYS 30 HD3 0.04 -0.06 -0.22 -0.04 1.68 1.41 1il1A1 LYS 30 HE2 0.03 0.01 -0.04 -0.04 2.99 2.95 1il1A1 LYS 30 HE3 0.04 -0.05 -0.04 -0.04 2.99 2.91 1il1A1 ASP 31 H 0.20 0.44 -0.20 -0.55 8.40 8.28 1il1A1 ASP 31 HA -0.14 0.12 0.61 -0.75 4.63 4.47 1il1A1 ASP 31 HB2 -0.11 0.08 0.05 -0.04 2.71 2.68 1il1A1 ASP 31 HB3 -0.28 -0.04 0.16 -0.04 2.70 2.50 1il1A1 TYR 32 H 0.06 0.29 -0.70 -0.55 8.29 7.39 1il1A1 TYR 32 HA -0.15 0.18 0.84 -0.75 4.56 4.68 1il1A1 TYR 32 HB2 0.03 -0.00 -0.17 -0.04 3.06 2.87 1il1A1 TYR 32 HB3 -0.03 0.03 0.02 -0.04 2.98 2.95 1il1A1 TYR 32 HD2 -0.09 -0.05 -0.51 -0.04 7.15 6.47 1il1A1 TYR 32 HE2 -0.36 -0.04 -0.21 -0.04 6.85 6.20 1il1A1 TYR 33 H 0.19 0.61 0.40 -0.55 8.29 8.95 1il1A1 TYR 33 HA 0.11 0.18 0.95 -0.75 4.56 5.05 1il1A1 TYR 33 HB2 0.06 -0.03 0.14 -0.04 3.06 3.19 1il1A1 TYR 33 HB3 0.06 0.00 -0.01 -0.04 2.98 2.99 1il1A1 TYR 33 HD2 -0.04 0.02 -0.08 -0.04 7.15 7.01 1il1A1 TYR 33 HE2 -0.11 -0.04 -0.05 -0.04 6.85 6.61 1il1A1 ILE 34 H 0.29 0.67 0.38 -0.55 8.25 9.04 1il1A1 ILE 34 HA 0.08 0.26 1.12 -0.75 4.18 4.89 1il1A1 ILE 34 HB 0.19 -0.03 0.16 -0.04 1.89 2.16 1il1A1 ILE 34 HG12 0.14 0.05 -0.10 -0.04 1.49 1.54 1il1A1 ILE 34 HG13 0.10 -0.04 -0.07 -0.04 1.21 1.16 1il1A1 ILE 34 HG23 -0.15 -0.01 -0.18 -0.04 0.93 0.55 1il1A1 ILE 34 HD13 0.04 0.02 -0.21 -0.04 0.88 0.69 1il1A1 HIS 35 H 0.04 0.77 0.43 -0.55 8.41 9.10 1il1A1 HIS 35 HA 0.25 0.34 1.21 -0.75 4.63 5.67 1il1A1 HIS 35 HB2 -0.04 -0.01 0.12 -0.04 3.26 3.29 1il1A1 HIS 35 HB3 0.35 -0.00 0.02 -0.04 3.20 3.53 1il1A1 HIS 35 HD2 0.11 0.07 -0.31 -0.04 6.97 6.80 1il1A1 HIS 35 HE1 0.02 -0.01 -0.11 -0.04 7.75 7.61 1il1A1 TRP 36 H 0.18 0.46 0.38 -0.55 7.97 8.44 1il1A1 TRP 36 HA 0.04 0.35 1.10 -0.75 4.62 5.36 1il1A1 TRP 36 HB2 -0.17 -0.06 0.09 -0.04 3.23 3.05 1il1A1 TRP 36 HB3 -0.03 0.03 -0.03 -0.04 3.23 3.16 1il1A1 TRP 36 HD1 -0.05 0.03 -0.27 -0.04 7.22 6.88 1il1A1 TRP 36 HE1 -0.01 0.02 -0.30 -0.04 10.20 9.87 1il1A1 TRP 36 HE3 0.09 0.04 -0.20 -0.04 7.59 7.48 1il1A1 TRP 36 HZ2 -0.06 0.03 -0.49 -0.04 7.44 6.89 1il1A1 TRP 36 HZ3 0.02 0.01 -0.27 -0.04 7.13 6.86 1il1A1 TRP 36 HH2 -0.04 0.01 -0.56 -0.04 7.19 6.56 1il1A1 VAL 37 H 0.29 0.71 0.36 -0.55 8.24 9.05 1il1A1 VAL 37 HA 0.18 0.16 0.99 -0.75 4.13 4.70 1il1A1 VAL 37 HB 0.52 -0.02 -0.02 -0.04 2.12 2.56 1il1A1 VAL 37 HG13 0.34 0.02 -0.18 -0.04 0.97 1.11 1il1A1 VAL 37 HG23 0.42 -0.03 -0.30 -0.04 0.95 1.01 1il1A1 ARG 38 H 0.09 0.64 0.35 -0.55 8.46 8.99 1il1A1 ARG 38 HA -0.13 0.34 1.20 -0.75 4.34 5.00 1il1A1 ARG 38 HB2 -0.90 0.04 -0.12 -0.04 1.90 0.88 1il1A1 ARG 38 HB3 -0.42 -0.06 -0.16 -0.04 1.80 1.11 1il1A1 ARG 38 HG2 0.00 0.00 -0.01 -0.04 1.67 1.62 1il1A1 ARG 38 HG3 -0.06 -0.00 -0.39 -0.04 1.67 1.18 1il1A1 ARG 38 HD2 -0.17 0.09 -0.19 -0.04 3.22 2.90 1il1A1 ARG 38 HD3 0.01 -0.03 -0.14 -0.04 3.22 3.02 1il1A1 GLN 39 H -0.13 0.52 0.25 -0.55 8.47 8.56 1il1A1 GLN 39 HA 0.05 0.29 0.95 -0.75 4.36 4.90 1il1A1 GLN 39 HB2 0.19 -0.07 -0.15 -0.04 2.15 2.08 1il1A1 GLN 39 HB3 0.14 -0.05 0.13 -0.04 2.02 2.20 1il1A1 GLN 39 HG2 0.06 -0.01 -0.28 -0.04 2.40 2.14 1il1A1 GLN 39 HG3 0.07 0.23 -0.17 -0.04 2.39 2.48 1il1A1 GLN 39 HE21 0.03 -0.09 -0.04 -0.04 6.97 6.83 1il1A1 GLN 39 HE22 0.05 0.19 -0.01 -0.04 7.69 7.87 1il1A1 ARG 40 H 0.03 0.19 0.07 -0.55 8.46 8.20 1il1A1 ARG 40 HA 0.01 0.17 0.77 -0.75 4.34 4.54 1il1A1 ARG 40 HB2 0.04 -0.09 0.05 -0.04 1.90 1.87 1il1A1 ARG 40 HB3 0.04 0.10 0.12 -0.04 1.80 2.02 1il1A1 ARG 40 HG2 0.03 0.09 -0.07 -0.04 1.67 1.67 1il1A1 ARG 40 HG3 0.05 -0.10 -0.03 -0.04 1.67 1.54 1il1A1 ARG 40 HD2 0.05 -0.07 0.04 -0.04 3.22 3.20 1il1A1 ARG 40 HD3 0.06 0.37 0.12 -0.04 3.22 3.72 1il1A1 PRO 41 HA 0.04 -0.02 0.43 -0.51 4.44 4.37 1il1A1 PRO 41 HB2 0.06 0.02 0.06 -0.04 2.28 2.38 1il1A1 PRO 41 HB3 0.06 -0.00 0.08 -0.04 2.02 2.12 1il1A1 PRO 41 HG2 0.07 0.03 0.06 -0.04 2.03 2.15 1il1A1 PRO 41 HG3 0.05 0.01 0.07 -0.04 2.03 2.12 1il1A1 PRO 41 HD2 0.05 0.14 0.23 -0.04 3.68 4.06 1il1A1 PRO 41 HD3 0.04 0.21 0.29 -0.04 3.65 4.15 1il1A1 GLU 42 H 0.04 0.09 0.20 -0.55 8.60 8.38 1il1A1 GLU 42 HA 0.04 -0.01 0.36 -0.75 4.29 3.92 1il1A1 GLU 42 HB2 0.04 -0.06 -0.01 -0.04 2.09 2.03 1il1A1 GLU 42 HB3 0.04 0.13 -0.08 -0.04 1.99 2.04 1il1A1 GLU 42 HG2 0.03 -0.03 0.06 -0.04 2.34 2.36 1il1A1 GLU 42 HG3 0.03 0.01 0.20 -0.04 2.34 2.54 1il1A1 GLN 43 H 0.04 0.35 -0.28 -0.55 8.47 8.03 1il1A1 GLN 43 HA 0.04 0.10 0.88 -0.75 4.36 4.63 1il1A1 GLN 43 HB2 0.04 0.14 -0.03 -0.04 2.15 2.26 1il1A1 GLN 43 HB3 0.05 -0.11 0.11 -0.04 2.02 2.02 1il1A1 GLN 43 HG2 0.04 0.42 -0.39 -0.04 2.40 2.42 1il1A1 GLN 43 HG3 0.04 -0.09 -0.08 -0.04 2.39 2.22 1il1A1 GLN 43 HE21 0.03 -0.12 0.06 -0.04 6.97 6.90 1il1A1 GLN 43 HE22 0.04 0.24 -0.04 -0.04 7.69 7.88 1il1A1 GLY 44 H 0.05 0.07 0.12 -0.55 8.43 8.12 1il1A1 GLY 44 HA2 0.04 0.13 0.62 -0.51 4.01 4.29 1il1A1 GLY 44 HA3 0.05 -0.00 0.39 -0.51 4.01 3.93 1il1A1 LEU 45 H 0.06 0.06 0.17 -0.55 8.37 8.11 1il1A1 LEU 45 HA 0.12 0.25 0.68 -0.75 4.35 4.63 1il1A1 LEU 45 HB2 0.09 -0.04 0.06 -0.04 1.64 1.71 1il1A1 LEU 45 HB3 0.15 -0.01 -0.02 -0.04 1.64 1.72 1il1A1 LEU 45 HG 0.02 -0.05 0.02 -0.04 1.64 1.60 1il1A1 LEU 45 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 1il1A1 LEU 45 HD23 0.05 0.03 -0.13 -0.04 0.89 0.80 1il1A1 GLU 46 H 0.17 0.41 0.26 -0.55 8.60 8.90 1il1A1 GLU 46 HA 0.22 0.07 0.85 -0.75 4.29 4.67 1il1A1 GLU 46 HB2 0.14 0.05 -0.18 -0.04 2.09 2.06 1il1A1 GLU 46 HB3 0.15 -0.03 0.13 -0.04 1.99 2.20 1il1A1 GLU 46 HG2 0.35 0.07 -0.12 -0.04 2.34 2.61 1il1A1 GLU 46 HG3 0.21 -0.02 0.03 -0.04 2.34 2.53 1il1A1 TRP 47 H 0.42 0.13 0.13 -0.55 7.97 8.11 1il1A1 TRP 47 HA 0.16 0.10 0.72 -0.75 4.62 4.86 1il1A1 TRP 47 HB2 0.16 0.00 0.07 -0.04 3.23 3.42 1il1A1 TRP 47 HB3 0.17 -0.01 0.08 -0.04 3.23 3.43 1il1A1 TRP 47 HD1 0.22 0.02 -0.01 -0.04 7.22 7.41 1il1A1 TRP 47 HE1 0.76 0.03 -0.07 -0.04 10.20 10.88 1il1A1 TRP 47 HE3 0.17 -0.02 -0.19 -0.04 7.59 7.51 1il1A1 TRP 47 HZ2 0.54 0.01 -0.22 -0.04 7.44 7.72 1il1A1 TRP 47 HZ3 0.15 0.00 -0.26 -0.04 7.13 6.98 1il1A1 TRP 47 HH2 0.24 0.01 -0.22 -0.04 7.19 7.19 1il1A1 ILE 48 H -0.64 0.46 0.43 -0.55 8.25 7.95 1il1A1 ILE 48 HA -0.55 0.15 1.03 -0.75 4.18 4.05 1il1A1 ILE 48 HB -0.32 0.08 0.06 -0.04 1.89 1.68 1il1A1 ILE 48 HG12 -1.27 0.02 -0.17 -0.04 1.49 0.03 1il1A1 ILE 48 HG13 -0.28 0.00 -0.27 -0.04 1.21 0.62 1il1A1 ILE 48 HG23 -0.70 -0.00 -0.15 -0.04 0.93 0.03 1il1A1 ILE 48 HD13 -0.08 -0.01 -0.24 -0.04 0.88 0.50 1il1A1 GLY 49 H -1.18 0.25 0.38 -0.55 8.43 7.33 1il1A1 GLY 49 HA2 -1.55 -0.00 0.41 -0.51 4.01 2.36 1il1A1 GLY 49 HA3 -0.59 0.21 0.76 -0.51 4.01 3.88 1il1A1 TRP 50 H -0.38 0.47 0.42 -0.55 7.97 7.92 1il1A1 TRP 50 HA -0.10 0.40 1.19 -0.75 4.62 5.35 1il1A1 TRP 50 HB2 -0.34 -0.00 0.00 -0.04 3.23 2.85 1il1A1 TRP 50 HB3 -0.59 -0.03 -0.11 -0.04 3.23 2.46 1il1A1 TRP 50 HD1 0.65 -0.02 -0.11 -0.04 7.22 7.70 1il1A1 TRP 50 HE1 0.13 0.01 -0.10 -0.04 10.20 10.20 1il1A1 TRP 50 HE3 0.09 0.03 -0.62 -0.04 7.59 7.05 1il1A1 TRP 50 HZ2 0.02 0.02 -0.13 -0.04 7.44 7.31 1il1A1 TRP 50 HZ3 0.14 -0.02 -0.28 -0.04 7.13 6.93 1il1A1 TRP 50 HH2 0.05 -0.01 -0.16 -0.04 7.19 7.03 1il1A1 LEU 51 H 0.40 0.54 0.38 -0.55 8.37 9.14 1il1A1 LEU 51 HA 0.22 0.27 0.99 -0.75 4.35 5.08 1il1A1 LEU 51 HB2 0.12 0.04 -0.10 -0.04 1.64 1.66 1il1A1 LEU 51 HB3 0.25 -0.00 0.04 -0.04 1.64 1.89 1il1A1 LEU 51 HG 0.20 -0.10 -0.53 -0.04 1.64 1.17 1il1A1 LEU 51 HD13 0.12 0.05 -0.22 -0.04 0.93 0.83 1il1A1 LEU 51 HD23 0.17 -0.04 -0.38 -0.04 0.89 0.60 1il1A1 ASP 52 H 0.43 0.87 0.18 -0.55 8.40 9.33 1il1A1 ASP 52 HA 0.28 0.23 0.92 -0.75 4.63 5.31 1il1A1 ASP 52 HB2 0.71 0.04 0.04 -0.04 2.71 3.46 1il1A1 ASP 52 HB3 0.38 -0.11 0.25 -0.04 2.70 3.18 1il1A1 PRO 53 HA 0.10 0.03 0.35 -0.51 4.44 4.42 1il1A1 PRO 53 HB2 0.07 0.04 -0.03 -0.04 2.28 2.32 1il1A1 PRO 53 HB3 0.09 -0.08 -0.06 -0.04 2.02 1.93 1il1A1 PRO 53 HG2 0.11 0.28 0.05 -0.04 2.03 2.42 1il1A1 PRO 53 HG3 0.13 -0.04 -0.03 -0.04 2.03 2.05 1il1A1 PRO 53 HD2 0.03 0.36 0.39 -0.04 3.68 4.42 1il1A1 PRO 53 HD3 0.17 0.34 0.37 -0.04 3.65 4.49 1il1A1 GLU 54 H 0.02 0.20 -0.19 -0.55 8.60 8.08 1il1A1 GLU 54 HA 0.03 0.02 0.36 -0.75 4.29 3.94 1il1A1 GLU 54 HB2 -0.05 0.19 0.18 -0.04 2.09 2.37 1il1A1 GLU 54 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.92 1il1A1 GLU 54 HG2 0.01 -0.00 -0.09 -0.04 2.34 2.22 1il1A1 GLU 54 HG3 -0.00 -0.02 0.08 -0.04 2.34 2.35 1il1A1 ASN 55 H 0.09 0.17 -0.19 -0.55 8.53 8.06 1il1A1 ASN 55 HA 0.05 0.23 0.86 -0.75 4.76 5.15 1il1A1 ASN 55 HB2 0.07 0.01 0.17 -0.04 2.88 3.09 1il1A1 ASN 55 HB3 0.06 0.05 -0.11 -0.04 2.79 2.74 1il1A1 ASN 55 HD21 0.16 -0.00 -0.01 -0.04 7.03 7.13 1il1A1 ASN 55 HD22 0.08 0.04 -0.07 -0.04 7.74 7.75 1il1A1 GLY 56 H 0.11 0.50 0.16 -0.55 8.43 8.64 1il1A1 GLY 56 HA2 0.08 -0.01 0.34 -0.51 4.01 3.90 1il1A1 GLY 56 HA3 0.06 0.11 0.59 -0.51 4.01 4.26 1il1A1 ASP 57 H 0.16 -0.03 -0.23 -0.55 8.40 7.75 1il1A1 ASP 57 HA 0.06 0.08 0.46 -0.75 4.63 4.48 1il1A1 ASP 57 HB2 0.20 0.01 0.07 -0.04 2.71 2.96 1il1A1 ASP 57 HB3 0.46 -0.09 0.06 -0.04 2.70 3.09 1il1A1 THR 58 H -0.19 0.21 0.30 -0.55 8.28 8.06 1il1A1 THR 58 HA -0.70 0.19 0.88 -0.75 4.39 4.01 1il1A1 THR 58 HB -0.30 0.04 0.24 -0.04 4.32 4.26 1il1A1 THR 58 HG23 -0.05 0.06 -0.12 -0.04 1.22 1.07 1il1A1 GLU 59 H -0.86 0.53 0.36 -0.55 8.60 8.09 1il1A1 GLU 59 HA -0.37 0.07 0.68 -0.75 4.29 3.92 1il1A1 GLU 59 HB2 -0.96 0.06 -0.28 -0.04 2.09 0.87 1il1A1 GLU 59 HB3 -1.16 -0.10 0.01 -0.04 1.99 0.71 1il1A1 GLU 59 HG2 0.14 0.02 -0.14 -0.04 2.34 2.33 1il1A1 GLU 59 HG3 -0.06 0.02 0.14 -0.04 2.34 2.39 1il1A1 SER 60 H -0.13 0.19 0.20 -0.55 8.46 8.17 1il1A1 SER 60 HA -0.32 0.27 1.22 -0.75 4.49 4.90 1il1A1 SER 60 HB2 -0.05 -0.10 -0.01 -0.04 3.95 3.75 1il1A1 SER 60 HB3 -0.02 0.08 -0.01 -0.04 3.93 3.94 1il1A1 ALA 61 H -0.09 0.56 0.21 -0.55 8.40 8.54 1il1A1 ALA 61 HA 0.35 0.08 0.43 -0.75 4.34 4.45 1il1A1 ALA 61 HB3 0.40 -0.01 0.09 -0.04 1.41 1.85 1il1A1 PRO 62 HA 0.04 0.09 0.42 -0.51 4.44 4.48 1il1A1 PRO 62 HB2 0.03 -0.00 0.10 -0.04 2.28 2.37 1il1A1 PRO 62 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 1il1A1 PRO 62 HG2 0.08 0.05 0.11 -0.04 2.03 2.22 1il1A1 PRO 62 HG3 0.08 0.07 0.12 -0.04 2.03 2.26 1il1A1 PRO 62 HD2 0.15 0.07 0.22 -0.04 3.68 4.08 1il1A1 PRO 62 HD3 0.20 0.14 0.24 -0.04 3.65 4.19 1il1A1 LYS 63 H -0.01 0.09 -0.17 -0.55 8.42 7.78 1il1A1 LYS 63 HA -0.19 0.05 0.32 -0.75 4.32 3.75 1il1A1 LYS 63 HB2 -0.17 -0.03 0.09 -0.04 1.87 1.71 1il1A1 LYS 63 HB3 -0.52 0.01 -0.01 -0.04 1.79 1.22 1il1A1 LYS 63 HG2 -1.15 0.05 -0.17 -0.04 1.46 0.15 1il1A1 LYS 63 HG3 -0.34 -0.01 0.04 -0.04 1.46 1.10 1il1A1 LYS 63 HD2 -0.12 -0.03 -0.00 -0.04 1.69 1.50 1il1A1 LYS 63 HD3 -0.27 0.03 -0.05 -0.04 1.68 1.35 1il1A1 LYS 63 HE2 -0.16 0.02 -0.06 -0.04 2.99 2.74 1il1A1 LYS 63 HE3 -0.13 -0.02 -0.02 -0.04 2.99 2.78 1il1A1 PHE 64 H 0.05 0.25 -0.51 -0.55 8.34 7.57 1il1A1 PHE 64 HA -0.03 0.25 0.83 -0.75 4.62 4.92 1il1A1 PHE 64 HB2 -0.10 0.03 0.07 -0.04 3.15 3.11 1il1A1 PHE 64 HB3 -0.07 -0.03 0.06 -0.04 3.06 2.97 1il1A1 PHE 64 HD2 -0.03 0.01 -0.01 -0.04 7.28 7.21 1il1A1 PHE 64 HE2 0.05 0.06 -0.07 -0.04 7.38 7.38 1il1A1 PHE 64 HZ 0.05 -0.00 -0.13 -0.04 7.32 7.19 1il1A1 GLN 65 H 0.00 0.54 -0.21 -0.55 8.47 8.26 1il1A1 GLN 65 HA 0.00 -0.06 0.39 -0.75 4.36 3.94 1il1A1 GLN 65 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 1il1A1 GLN 65 HB3 -0.01 0.06 0.09 -0.04 2.02 2.12 1il1A1 GLN 65 HG2 -0.01 0.01 -0.20 -0.04 2.40 2.16 1il1A1 GLN 65 HG3 -0.01 -0.07 0.06 -0.04 2.39 2.33 1il1A1 GLN 65 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.91 1il1A1 GLN 65 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.61 1il1A1 GLY 66 H -0.02 0.10 0.18 -0.55 8.43 8.14 1il1A1 GLY 66 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.77 1il1A1 GLY 66 HA3 -0.02 0.04 0.33 -0.51 4.01 3.85 1il1A1 LYS 67 H 0.00 0.33 -0.55 -0.55 8.42 7.65 1il1A1 LYS 67 HA -0.01 0.09 0.77 -0.75 4.32 4.42 1il1A1 LYS 67 HB2 0.01 0.09 -0.18 -0.04 1.87 1.74 1il1A1 LYS 67 HB3 0.06 0.02 -0.10 -0.04 1.79 1.73 1il1A1 LYS 67 HG2 0.06 -0.10 0.17 -0.04 1.46 1.55 1il1A1 LYS 67 HG3 0.01 0.01 0.11 -0.04 1.46 1.55 1il1A1 LYS 67 HD2 -0.00 -0.02 0.01 -0.04 1.69 1.63 1il1A1 LYS 67 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 1il1A1 LYS 67 HE2 0.04 -0.11 0.02 -0.04 2.99 2.90 1il1A1 LYS 67 HE3 0.01 0.19 0.09 -0.04 2.99 3.24 1il1A1 ALA 68 H -0.04 0.01 -0.07 -0.55 8.40 7.75 1il1A1 ALA 68 HA -0.11 0.39 0.85 -0.75 4.34 4.72 1il1A1 ALA 68 HB3 -0.11 0.01 -0.03 -0.04 1.41 1.24 1il1A1 THR 69 H -0.12 0.28 0.14 -0.55 8.28 8.03 1il1A1 THR 69 HA -0.10 0.07 0.57 -0.75 4.39 4.18 1il1A1 THR 69 HB -0.10 -0.05 0.08 -0.04 4.32 4.21 1il1A1 THR 69 HG23 -0.07 0.00 -0.19 -0.04 1.22 0.92 1il1A1 MET 70 H -0.09 0.21 0.18 -0.55 8.47 8.23 1il1A1 MET 70 HA -0.11 0.25 1.02 -0.75 4.52 4.92 1il1A1 MET 70 HB2 -0.08 -0.04 0.11 -0.04 2.15 2.10 1il1A1 MET 70 HB3 0.04 0.01 -0.06 -0.04 2.03 1.98 1il1A1 MET 70 HG2 -0.24 0.05 -0.06 -0.04 2.63 2.33 1il1A1 MET 70 HG3 -0.20 0.05 -0.33 -0.04 2.56 2.04 1il1A1 MET 70 HE3 -0.25 0.01 -0.05 -0.04 2.10 1.77 1il1A1 THR 71 H 0.08 0.42 0.18 -0.55 8.28 8.40 1il1A1 THR 71 HA 0.06 0.24 0.91 -0.75 4.39 4.85 1il1A1 THR 71 HB 0.04 -0.01 0.07 -0.04 4.32 4.39 1il1A1 THR 71 HG23 -0.02 -0.00 -0.29 -0.04 1.22 0.87 1il1A1 ALA 72 H 0.11 0.27 0.21 -0.55 8.40 8.43 1il1A1 ALA 72 HA 0.21 0.20 0.98 -0.75 4.34 4.99 1il1A1 ALA 72 HB3 0.11 0.02 -0.04 -0.04 1.41 1.46 1il1A1 ASP 73 H 0.16 0.86 0.20 -0.55 8.40 9.07 1il1A1 ASP 73 HA 0.09 0.19 0.90 -0.75 4.63 5.06 1il1A1 ASP 73 HB2 0.21 0.09 -0.04 -0.04 2.71 2.93 1il1A1 ASP 73 HB3 0.26 0.04 0.17 -0.04 2.70 3.13 1il1A1 THR 74 H 0.06 0.32 -0.04 -0.55 8.28 8.07 1il1A1 THR 74 HA 0.04 0.02 0.37 -0.75 4.39 4.07 1il1A1 THR 74 HB 0.04 0.06 -0.02 -0.04 4.32 4.37 1il1A1 THR 74 HG23 0.04 0.00 0.03 -0.04 1.22 1.25 1il1A1 SER 75 H 0.04 0.02 -0.51 -0.55 8.46 7.47 1il1A1 SER 75 HA 0.02 0.12 0.44 -0.75 4.49 4.32 1il1A1 SER 75 HB2 0.02 0.07 0.02 -0.04 3.95 4.01 1il1A1 SER 75 HB3 0.03 0.00 0.07 -0.04 3.93 3.99 1il1A1 SER 76 H 0.04 0.13 -0.06 -0.55 8.46 8.02 1il1A1 SER 76 HA 0.00 0.20 0.67 -0.75 4.49 4.61 1il1A1 SER 76 HB2 0.01 0.04 0.12 -0.04 3.95 4.07 1il1A1 SER 76 HB3 0.03 -0.03 0.03 -0.04 3.93 3.92 1il1A1 ASN 77 H 0.01 0.02 -0.79 -0.55 8.53 7.23 1il1A1 ASN 77 HA 0.00 -0.13 0.31 -0.75 4.76 4.19 1il1A1 ASN 77 HB2 -0.04 0.02 -0.31 -0.04 2.88 2.51 1il1A1 ASN 77 HB3 -0.09 0.21 0.38 -0.04 2.79 3.25 1il1A1 ASN 77 HD21 -0.09 0.15 0.32 -0.04 7.03 7.37 1il1A1 ASN 77 HD22 -0.21 0.13 0.14 -0.04 7.74 7.76 1il1A1 THR 78 H 0.01 0.39 -0.04 -0.55 8.28 8.09 1il1A1 THR 78 HA -0.11 0.31 1.14 -0.75 4.39 4.97 1il1A1 THR 78 HB -0.03 -0.11 -0.04 -0.04 4.32 4.10 1il1A1 THR 78 HG23 -0.57 -0.01 -0.21 -0.04 1.22 0.39 1il1A1 ALA 79 H -0.15 0.83 0.40 -0.55 8.40 8.93 1il1A1 ALA 79 HA 0.06 0.11 1.06 -0.75 4.34 4.81 1il1A1 ALA 79 HB3 0.12 0.01 0.03 -0.04 1.41 1.53 1il1A1 TYR 80 H 0.23 0.84 0.41 -0.55 8.29 9.21 1il1A1 TYR 80 HA 0.08 0.41 1.16 -0.75 4.56 5.46 1il1A1 TYR 80 HB2 -0.02 -0.10 -0.04 -0.04 3.06 2.87 1il1A1 TYR 80 HB3 -0.08 -0.00 -0.05 -0.04 2.98 2.82 1il1A1 TYR 80 HD2 0.00 0.03 -0.29 -0.04 7.15 6.85 1il1A1 TYR 80 HE2 0.01 -0.03 -0.18 -0.04 6.85 6.62 1il1A1 LEU 81 H -0.27 0.51 0.27 -0.55 8.37 8.34 1il1A1 LEU 81 HA -0.46 0.23 0.88 -0.75 4.35 4.24 1il1A1 LEU 81 HB2 -2.45 0.02 -0.15 -0.04 1.64 -0.98 1il1A1 LEU 81 HB3 -1.99 -0.06 0.00 -0.04 1.64 -0.45 1il1A1 LEU 81 HG -0.66 -0.02 -0.51 -0.04 1.64 0.41 1il1A1 LEU 81 HD13 -0.51 0.04 -0.19 -0.04 0.93 0.23 1il1A1 LEU 81 HD23 -0.76 -0.02 -0.17 -0.04 0.89 -0.10 1il1A1 GLN 82 H -0.25 1.02 0.29 -0.55 8.47 8.99 1il1A1 GLN 82 HA -0.20 0.33 1.12 -0.75 4.36 4.85 1il1A1 GLN 82 HB2 -0.13 0.00 0.07 -0.04 2.15 2.05 1il1A1 GLN 82 HB3 -0.12 -0.10 -0.03 -0.04 2.02 1.73 1il1A1 GLN 82 HG2 -0.12 0.02 -0.01 -0.04 2.40 2.25 1il1A1 GLN 82 HG3 -0.11 -0.05 -0.10 -0.04 2.39 2.10 1il1A1 GLN 82 HE21 -0.08 -0.04 -0.25 -0.04 6.97 6.56 1il1A1 GLN 82 HE22 -0.10 -0.01 -0.39 -0.04 7.69 7.15 1il1A1 LEU 83 H -0.19 0.56 0.30 -0.55 8.37 8.49 1il1A1 LEU 83 HA -0.11 0.30 0.99 -0.75 4.35 4.77 1il1A1 LEU 83 HB2 -0.20 -0.09 0.13 -0.04 1.64 1.45 1il1A1 LEU 83 HB3 -0.09 0.08 -0.01 -0.04 1.64 1.58 1il1A1 LEU 83 HG -0.34 -0.06 -0.31 -0.04 1.64 0.89 1il1A1 LEU 83 HD13 -0.46 -0.01 -0.11 -0.04 0.93 0.31 1il1A1 LEU 83 HD23 -0.11 0.03 -0.04 -0.04 0.89 0.73 1il1A1 SER 84 H -0.04 0.44 0.12 -0.55 8.46 8.42 1il1A1 SER 84 HA -0.05 0.10 0.96 -0.75 4.49 4.74 1il1A1 SER 84 HB2 -0.03 0.07 -0.00 -0.04 3.95 3.95 1il1A1 SER 84 HB3 -0.03 -0.01 0.03 -0.04 3.93 3.88 1il1A1 SER 85 H -0.02 0.12 0.02 -0.55 8.46 8.03 1il1A1 SER 85 HA -0.01 0.18 0.30 -0.75 4.49 4.21 1il1A1 SER 85 HB2 -0.00 -0.04 0.16 -0.04 3.95 4.02 1il1A1 SER 85 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.91 1il1A1 LEU 86 H -0.01 0.65 -0.11 -0.55 8.37 8.35 1il1A1 LEU 86 HA 0.02 0.10 0.38 -0.75 4.35 4.10 1il1A1 LEU 86 HB2 0.00 0.00 -0.13 -0.04 1.64 1.47 1il1A1 LEU 86 HB3 0.02 0.00 -0.17 -0.04 1.64 1.45 1il1A1 LEU 86 HG -0.03 0.09 -0.22 -0.04 1.64 1.43 1il1A1 LEU 86 HD13 -0.06 -0.02 -0.27 -0.04 0.93 0.54 1il1A1 LEU 86 HD23 -0.01 0.01 -0.17 -0.04 0.89 0.69 1il1A1 THR 87 H 0.05 0.15 0.19 -0.55 8.28 8.12 1il1A1 THR 87 HA 0.03 0.18 0.87 -0.75 4.39 4.71 1il1A1 THR 87 HB 0.02 0.16 0.02 -0.04 4.32 4.48 1il1A1 THR 87 HG23 0.04 -0.01 0.03 -0.04 1.22 1.24 1il1A1 SER 88 H 0.04 0.18 0.15 -0.55 8.46 8.29 1il1A1 SER 88 HA 0.06 0.19 0.43 -0.75 4.49 4.41 1il1A1 SER 88 HB2 0.04 -0.02 0.17 -0.04 3.95 4.10 1il1A1 SER 88 HB3 0.04 -0.00 0.08 -0.04 3.93 4.01 1il1A1 GLU 89 H 0.05 0.01 -0.30 -0.55 8.60 7.81 1il1A1 GLU 89 HA 0.06 0.13 0.43 -0.75 4.29 4.15 1il1A1 GLU 89 HB2 0.04 -0.02 0.07 -0.04 2.09 2.13 1il1A1 GLU 89 HB3 0.05 -0.04 0.01 -0.04 1.99 1.97 1il1A1 GLU 89 HG2 0.07 0.06 -0.24 -0.04 2.34 2.19 1il1A1 GLU 89 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 1il1A1 ALA 90 H 0.09 0.23 -0.29 -0.55 8.40 7.88 1il1A1 ALA 90 HA 0.18 0.09 0.34 -0.75 4.34 4.19 1il1A1 ALA 90 HB3 0.14 0.01 0.02 -0.04 1.41 1.54 1il1A1 SER 91 H 0.10 0.27 -0.54 -0.55 8.46 7.74 1il1A1 SER 91 HA 0.13 0.12 0.51 -0.75 4.49 4.50 1il1A1 SER 91 HB2 0.09 0.06 0.23 -0.04 3.95 4.29 1il1A1 SER 91 HB3 0.09 -0.02 0.18 -0.04 3.93 4.13 1il1A1 ALA 92 H 0.18 0.46 0.47 -0.55 8.40 8.96 1il1A1 ALA 92 HA 0.02 0.02 0.47 -0.75 4.34 4.09 1il1A1 ALA 92 HB3 -0.14 0.06 -0.31 -0.04 1.41 0.98 1il1A1 VAL 93 H -0.11 0.64 0.28 -0.55 8.24 8.51 1il1A1 VAL 93 HA -0.03 0.26 0.95 -0.75 4.13 4.55 1il1A1 VAL 93 HB -0.12 0.02 0.20 -0.04 2.12 2.18 1il1A1 VAL 93 HG13 -0.47 -0.01 -0.23 -0.04 0.97 0.21 1il1A1 VAL 93 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.78 1il1A1 TYR 94 H 0.19 0.68 0.34 -0.55 8.29 8.94 1il1A1 TYR 94 HA 0.05 0.23 1.02 -0.75 4.56 5.11 1il1A1 TYR 94 HB2 0.10 -0.01 0.14 -0.04 3.06 3.25 1il1A1 TYR 94 HB3 0.30 0.00 -0.05 -0.04 2.98 3.18 1il1A1 TYR 94 HD2 0.02 0.06 -0.09 -0.04 7.15 7.09 1il1A1 TYR 94 HE2 -0.04 0.05 -0.07 -0.04 6.85 6.75 1il1A1 TYR 95 H 0.29 1.00 0.47 -0.55 8.29 9.50 1il1A1 TYR 95 HA 0.15 0.07 0.94 -0.75 4.56 4.97 1il1A1 TYR 95 HB2 0.40 -0.03 0.04 -0.04 3.06 3.42 1il1A1 TYR 95 HB3 0.48 0.04 -0.03 -0.04 2.98 3.42 1il1A1 TYR 95 HD2 0.20 0.03 -0.22 -0.04 7.15 7.12 1il1A1 TYR 95 HE2 0.05 0.09 -0.17 -0.04 6.85 6.78 1il1A1 CYS 96 H -0.05 0.10 0.24 -0.55 8.50 8.23 1il1A1 CYS 96 HA -0.87 0.37 1.13 -0.75 4.58 4.46 1il1A1 CYS 96 HB2 -1.01 0.04 -0.01 -0.04 2.97 1.94 1il1A1 CYS 96 HB3 -1.98 0.03 -0.10 -0.04 2.97 0.88 1il1A1 ASN 97 H -0.51 0.68 0.33 -0.55 8.53 8.48 1il1A1 ASN 97 HA -0.83 0.33 1.04 -0.75 4.76 4.55 1il1A1 ASN 97 HB2 -2.40 -0.00 -0.16 -0.04 2.88 0.27 1il1A1 ASN 97 HB3 -0.68 -0.05 0.06 -0.04 2.79 2.08 1il1A1 ASN 97 HD21 -0.47 -0.10 -0.17 -0.04 7.03 6.24 1il1A1 ASN 97 HD22 -1.04 0.56 0.10 -0.04 7.74 7.32 1il1A1 ALA 98 H -0.25 0.55 0.24 -0.55 8.40 8.39 1il1A1 ALA 98 HA -0.01 0.29 1.01 -0.75 4.34 4.88 1il1A1 ALA 98 HB3 -0.09 -0.02 -0.02 -0.04 1.41 1.25 1il1A1 ILE 99 H 0.14 0.62 0.40 -0.55 8.25 8.86 1il1A1 ILE 99 HA -0.05 0.42 1.12 -0.75 4.18 4.92 1il1A1 ILE 99 HB 0.07 -0.03 0.08 -0.04 1.89 1.97 1il1A1 ILE 99 HG12 -0.14 0.05 -0.09 -0.04 1.49 1.27 1il1A1 ILE 99 HG13 -0.20 -0.03 -0.39 -0.04 1.21 0.56 1il1A1 ILE 99 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.73 1il1A1 ILE 99 HD13 -0.40 -0.01 -0.10 -0.04 0.88 0.33 1il1A1 SER 100 H -0.08 0.49 0.32 -0.55 8.46 8.65 1il1A1 SER 100 HA -0.12 0.01 0.60 -0.75 4.49 4.23 1il1A1 SER 100 HB2 -0.80 0.24 0.08 -0.04 3.95 3.42 1il1A1 SER 100 HB3 -0.48 -0.05 0.08 -0.04 3.93 3.44 1il1A1 THR 101 H -0.09 0.10 0.21 -0.55 8.28 7.95 1il1A1 THR 101 HA -0.09 0.24 0.94 -0.75 4.39 4.73 1il1A1 THR 101 HB -0.06 0.08 0.07 -0.04 4.32 4.37 1il1A1 THR 101 HG23 -0.06 -0.02 -0.17 -0.04 1.22 0.94 1il1A1 THR 102 H -0.13 -0.01 0.15 -0.55 8.28 7.74 1il1A1 THR 102 HA -0.09 0.18 0.52 -0.75 4.39 4.24 1il1A1 THR 102 HB -0.09 0.05 0.12 -0.04 4.32 4.37 1il1A1 THR 102 HG23 -0.06 -0.03 0.03 -0.04 1.22 1.11 1il1A1 ARG 103 H -0.15 -0.06 -0.39 -0.55 8.46 7.30 1il1A1 ARG 103 HA -0.12 0.16 0.66 -0.75 4.34 4.28 1il1A1 ARG 103 HB2 -0.15 -0.04 0.10 -0.04 1.90 1.77 1il1A1 ARG 103 HB3 -0.11 0.03 -0.01 -0.04 1.80 1.67 1il1A1 ARG 103 HG2 -0.16 0.03 -0.04 -0.04 1.67 1.45 1il1A1 ARG 103 HG3 -0.29 -0.05 -0.01 -0.04 1.67 1.29 1il1A1 ARG 103 HD2 -0.20 -0.01 0.00 -0.04 3.22 2.98 1il1A1 ARG 103 HD3 -0.26 0.02 -0.01 -0.04 3.22 2.93 1il1A1 ASP 104 H -0.08 0.14 0.05 -0.55 8.40 7.95 1il1A1 ASP 104 HA -0.18 0.26 0.90 -0.75 4.63 4.85 1il1A1 ASP 104 HB2 0.04 0.07 0.08 -0.04 2.71 2.86 1il1A1 ASP 104 HB3 0.06 -0.08 0.15 -0.04 2.70 2.79 1il1A1 TYR 105 H 0.05 0.14 0.11 -0.55 8.29 8.05 1il1A1 TYR 105 HA -0.04 0.13 0.39 -0.75 4.56 4.29 1il1A1 TYR 105 HB2 0.15 -0.02 0.07 -0.04 3.06 3.22 1il1A1 TYR 105 HB3 -0.11 0.01 0.16 -0.04 2.98 3.00 1il1A1 TYR 105 HD2 0.01 0.00 0.04 -0.04 7.15 7.17 1il1A1 TYR 105 HE2 -0.00 0.00 0.00 -0.04 6.85 6.81 1il1A1 TYR 106 H 0.20 0.01 -0.86 -0.55 8.29 7.09 1il1A1 TYR 106 HA 0.01 0.16 0.85 -0.75 4.56 4.83 1il1A1 TYR 106 HB2 0.01 -0.07 -0.05 -0.04 3.06 2.91 1il1A1 TYR 106 HB3 -0.00 0.09 -0.04 -0.04 2.98 2.99 1il1A1 TYR 106 HD2 0.05 -0.09 -0.16 -0.04 7.15 6.91 1il1A1 TYR 106 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.78 1il1A1 ALA 107 H 0.03 0.10 0.12 -0.55 8.40 8.11 1il1A1 ALA 107 HA -0.05 0.14 0.71 -0.75 4.34 4.39 1il1A1 ALA 107 HB3 -0.03 -0.01 0.05 -0.04 1.41 1.37 1il1A1 LEU 108 H -0.12 0.92 0.51 -0.55 8.37 9.14 1il1A1 LEU 108 HA -0.19 0.08 0.67 -0.75 4.35 4.16 1il1A1 LEU 108 HB2 -0.20 -0.08 0.17 -0.04 1.64 1.50 1il1A1 LEU 108 HB3 -0.37 0.02 0.01 -0.04 1.64 1.26 1il1A1 LEU 108 HG -0.13 0.05 0.12 -0.04 1.64 1.64 1il1A1 LEU 108 HD13 -0.19 -0.02 -0.01 -0.04 0.93 0.67 1il1A1 LEU 108 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.74 1il1A1 ASP 109 H -0.28 0.22 0.15 -0.55 8.40 7.94 1il1A1 ASP 109 HA -0.18 0.25 1.04 -0.75 4.63 4.98 1il1A1 ASP 109 HB2 -0.01 -0.02 -0.20 -0.04 2.71 2.43 1il1A1 ASP 109 HB3 0.06 -0.00 0.11 -0.04 2.70 2.82 1il1A1 TYR 110 H -0.16 0.70 0.29 -0.55 8.29 8.57 1il1A1 TYR 110 HA 0.12 0.17 0.99 -0.75 4.56 5.09 1il1A1 TYR 110 HB2 -0.08 -0.04 0.07 -0.04 3.06 2.97 1il1A1 TYR 110 HB3 0.05 0.02 0.00 -0.04 2.98 3.01 1il1A1 TYR 110 HD2 -0.27 0.05 -0.07 -0.04 7.15 6.81 1il1A1 TYR 110 HE2 -0.26 -0.01 -0.09 -0.04 6.85 6.45 1il1A1 TRP 111 H 0.38 0.23 0.23 -0.55 7.97 8.27 1il1A1 TRP 111 HA 0.02 0.24 1.18 -0.75 4.62 5.30 1il1A1 TRP 111 HB2 -0.00 -0.03 0.08 -0.04 3.23 3.24 1il1A1 TRP 111 HB3 -0.03 0.17 0.06 -0.04 3.23 3.38 1il1A1 TRP 111 HD1 0.01 -0.00 -0.35 -0.04 7.22 6.83 1il1A1 TRP 111 HE1 -0.04 -0.02 -0.16 -0.04 10.20 9.93 1il1A1 TRP 111 HE3 -0.12 0.06 -0.06 -0.04 7.59 7.42 1il1A1 TRP 111 HZ2 -0.04 -0.02 -0.11 -0.04 7.44 7.22 1il1A1 TRP 111 HZ3 -0.04 -0.03 -0.16 -0.04 7.13 6.86 1il1A1 TRP 111 HH2 0.02 -0.04 -0.14 -0.04 7.19 6.99 1il1A1 GLY 112 H 0.17 0.46 0.34 -0.55 8.43 8.85 1il1A1 GLY 112 HA2 0.08 0.22 0.67 -0.51 4.01 4.47 1il1A1 GLY 112 HA3 0.07 -0.08 0.36 -0.51 4.01 3.85 1il1A1 GLN 113 H 0.09 0.15 0.21 -0.55 8.47 8.38 1il1A1 GLN 113 HA 0.18 0.14 0.57 -0.75 4.36 4.49 1il1A1 GLN 113 HB2 0.07 0.00 0.15 -0.04 2.15 2.33 1il1A1 GLN 113 HB3 0.06 0.01 0.16 -0.04 2.02 2.21 1il1A1 GLN 113 HG2 0.05 0.27 -0.15 -0.04 2.40 2.53 1il1A1 GLN 113 HG3 0.03 -0.02 0.04 -0.04 2.39 2.40 1il1A1 GLN 113 HE21 0.01 -0.24 0.23 -0.04 6.97 6.92 1il1A1 GLN 113 HE22 0.01 0.07 0.07 -0.04 7.69 7.80 1il1A1 GLY 114 H 0.13 -0.11 -0.13 -0.55 8.43 7.78 1il1A1 GLY 114 HA2 -0.13 0.19 0.32 -0.51 4.01 3.88 1il1A1 GLY 114 HA3 -0.19 0.18 0.66 -0.51 4.01 4.15 1il1A1 THR 115 H -0.02 0.48 0.26 -0.55 8.28 8.44 1il1A1 THR 115 HA 0.02 0.20 0.91 -0.75 4.39 4.76 1il1A1 THR 115 HB 0.13 -0.08 0.11 -0.04 4.32 4.44 1il1A1 THR 115 HG23 0.02 -0.01 -0.38 -0.04 1.22 0.81 1il1A1 SER 116 H -0.00 0.15 0.11 -0.55 8.46 8.17 1il1A1 SER 116 HA 0.03 0.18 0.79 -0.75 4.49 4.74 1il1A1 SER 116 HB2 -0.03 0.00 0.14 -0.04 3.95 4.03 1il1A1 SER 116 HB3 -0.02 0.03 -0.10 -0.04 3.93 3.79 1il1A1 VAL 117 H 0.14 0.77 0.44 -0.55 8.24 9.04 1il1A1 VAL 117 HA 0.01 0.25 1.05 -0.75 4.13 4.68 1il1A1 VAL 117 HB 0.21 0.04 0.17 -0.04 2.12 2.50 1il1A1 VAL 117 HG13 -0.04 -0.03 -0.24 -0.04 0.97 0.62 1il1A1 VAL 117 HG23 -0.11 0.00 -0.17 -0.04 0.95 0.63 1il1A1 THR 118 H 0.00 0.74 0.37 -0.55 8.28 8.84 1il1A1 THR 118 HA 0.06 0.11 0.94 -0.75 4.39 4.74 1il1A1 THR 118 HB -0.05 0.03 0.15 -0.04 4.32 4.41 1il1A1 THR 118 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.02 1il1A1 VAL 119 H 0.09 0.20 0.09 -0.55 8.24 8.07 1il1A1 VAL 119 HA 0.06 0.36 0.81 -0.75 4.13 4.61 1il1A1 VAL 119 HB 0.07 -0.05 -0.01 -0.04 2.12 2.09 1il1A1 VAL 119 HG13 0.04 -0.02 -0.54 -0.04 0.97 0.40 1il1A1 VAL 119 HG23 0.06 0.02 -0.33 -0.04 0.95 0.65 1il1A1 SER 120 H 0.10 0.68 0.22 -0.55 8.46 8.91 1il1A1 SER 120 HA 0.09 0.06 0.66 -0.75 4.49 4.54 1il1A1 SER 120 HB2 0.28 0.09 -0.32 -0.04 3.95 3.96 1il1A1 SER 120 HB3 0.35 0.11 -0.17 -0.04 3.93 4.18 1il1A1 SER 121 H 0.02 0.13 0.17 -0.55 8.46 8.24 1il1A1 SER 121 HA 0.02 0.15 0.75 -0.75 4.49 4.66 1il1A1 SER 121 HB2 -0.00 0.04 0.13 -0.04 3.95 4.07 1il1A1 SER 121 HB3 0.01 -0.04 0.09 -0.04 3.93 3.94 1il1A1 ALA 122 H -0.01 -0.09 -0.11 -0.55 8.40 7.64 1il1A1 ALA 122 HA -0.08 0.09 0.51 -0.75 4.34 4.10 1il1A1 ALA 122 HB3 -0.42 0.01 0.03 -0.04 1.41 0.99 1il1A1 LYS 123 H -0.03 0.10 0.11 -0.55 8.42 8.05 1il1A1 LYS 123 HA 0.09 0.14 0.68 -0.75 4.32 4.47 1il1A1 LYS 123 HB2 0.03 -0.02 0.05 -0.04 1.87 1.89 1il1A1 LYS 123 HB3 0.06 0.10 0.07 -0.04 1.79 1.97 1il1A1 LYS 123 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.34 1il1A1 LYS 123 HG3 0.02 -0.02 0.01 -0.04 1.46 1.43 1il1A1 LYS 123 HD2 0.04 0.01 0.04 -0.04 1.69 1.74 1il1A1 LYS 123 HD3 0.04 0.06 -0.06 -0.04 1.68 1.67 1il1A1 LYS 123 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1il1A1 LYS 123 HE3 0.02 -0.02 0.00 -0.04 2.99 2.95 1il1A1 THR 124 H 0.12 0.06 0.11 -0.55 8.28 8.03 1il1A1 THR 124 HA 0.31 0.17 0.33 -0.75 4.39 4.44 1il1A1 THR 124 HB 0.16 0.05 0.01 -0.04 4.32 4.50 1il1A1 THR 124 HG23 0.08 -0.00 0.06 -0.04 1.22 1.32 1il1A1 THR 125 H 0.31 0.62 0.30 -0.55 8.28 8.97 1il1A1 THR 125 HA 0.11 0.15 0.86 -0.75 4.39 4.75 1il1A1 THR 125 HB 0.16 -0.14 0.06 -0.04 4.32 4.35 1il1A1 THR 125 HG23 0.06 0.06 -0.01 -0.04 1.22 1.29 1il1A1 PRO 126 HA 0.07 0.00 0.43 -0.51 4.44 4.43 1il1A1 PRO 126 HB2 0.03 0.09 0.01 -0.04 2.28 2.36 1il1A1 PRO 126 HB3 0.09 -0.00 0.09 -0.04 2.02 2.16 1il1A1 PRO 126 HG2 0.04 0.04 0.04 -0.04 2.03 2.10 1il1A1 PRO 126 HG3 0.05 0.01 0.06 -0.04 2.03 2.10 1il1A1 PRO 126 HD2 0.07 0.10 0.23 -0.04 3.68 4.04 1il1A1 PRO 126 HD3 0.10 0.12 0.07 -0.04 3.65 3.90 1il1A1 PRO 127 HA 0.02 0.42 0.55 -0.51 4.44 4.92 1il1A1 PRO 127 HB2 -0.09 -0.02 -0.21 -0.04 2.28 1.92 1il1A1 PRO 127 HB3 -0.04 -0.02 -0.21 -0.04 2.02 1.70 1il1A1 PRO 127 HG2 -0.15 -0.01 -0.17 -0.04 2.03 1.67 1il1A1 PRO 127 HG3 -0.33 -0.02 -0.14 -0.04 2.03 1.50 1il1A1 PRO 127 HD2 -0.07 0.02 0.13 -0.04 3.68 3.72 1il1A1 PRO 127 HD3 -0.53 0.12 0.09 -0.04 3.65 3.28 1il1A1 SER 128 H -0.07 0.63 0.26 -0.55 8.46 8.73 1il1A1 SER 128 HA -0.20 0.11 0.76 -0.75 4.49 4.40 1il1A1 SER 128 HB2 -0.27 -0.09 0.12 -0.04 3.95 3.67 1il1A1 SER 128 HB3 -0.46 -0.02 0.02 -0.04 3.93 3.43 1il1A1 VAL 129 H -0.30 0.19 0.09 -0.55 8.24 7.67 1il1A1 VAL 129 HA -0.23 0.37 1.10 -0.75 4.13 4.62 1il1A1 VAL 129 HB -0.14 -0.03 0.04 -0.04 2.12 1.96 1il1A1 VAL 129 HG13 -0.12 -0.01 -0.26 -0.04 0.97 0.54 1il1A1 VAL 129 HG23 -0.14 0.01 -0.25 -0.04 0.95 0.52 1il1A1 TYR 130 H -0.05 0.63 0.32 -0.55 8.29 8.64 1il1A1 TYR 130 HA 0.01 0.25 1.06 -0.75 4.56 5.13 1il1A1 TYR 130 HB2 0.02 -0.08 0.11 -0.04 3.06 3.07 1il1A1 TYR 130 HB3 0.02 0.10 0.02 -0.04 2.98 3.07 1il1A1 TYR 130 HD2 0.02 0.03 -0.04 -0.04 7.15 7.12 1il1A1 TYR 130 HE2 0.02 -0.01 -0.06 -0.04 6.85 6.76 1il1A1 PRO 131 HA 0.10 0.11 0.60 -0.51 4.44 4.74 1il1A1 PRO 131 HB2 0.11 -0.02 0.01 -0.04 2.28 2.35 1il1A1 PRO 131 HB3 0.09 0.07 -0.03 -0.04 2.02 2.10 1il1A1 PRO 131 HG2 0.11 -0.00 0.15 -0.04 2.03 2.24 1il1A1 PRO 131 HG3 0.10 0.07 0.12 -0.04 2.03 2.28 1il1A1 PRO 131 HD2 0.22 0.07 0.30 -0.04 3.68 4.24 1il1A1 PRO 131 HD3 0.11 0.18 0.16 -0.04 3.65 4.06 1il1A1 LEU 132 H 0.12 0.61 0.27 -0.55 8.37 8.82 1il1A1 LEU 132 HA 0.06 0.17 0.91 -0.75 4.35 4.74 1il1A1 LEU 132 HB2 0.08 -0.16 0.17 -0.04 1.64 1.70 1il1A1 LEU 132 HB3 0.04 0.02 -0.03 -0.04 1.64 1.63 1il1A1 LEU 132 HG 0.11 0.05 -0.44 -0.04 1.64 1.32 1il1A1 LEU 132 HD13 0.08 -0.03 -0.20 -0.04 0.93 0.74 1il1A1 LEU 132 HD23 0.07 0.05 -0.15 -0.04 0.89 0.81 1il1A1 ALA 133 H 0.06 0.18 0.01 -0.55 8.40 8.10 1il1A1 ALA 133 HA -0.07 0.14 0.72 -0.75 4.34 4.38 1il1A1 ALA 133 HB3 0.17 -0.01 -0.04 -0.04 1.41 1.50 1il1A1 PRO 134 HA 0.01 0.01 0.42 -0.51 4.44 4.37 1il1A1 PRO 134 HB2 0.13 0.03 -0.09 -0.04 2.28 2.31 1il1A1 PRO 134 HB3 0.03 -0.00 0.10 -0.04 2.02 2.11 1il1A1 PRO 134 HG2 -0.06 0.01 0.01 -0.04 2.03 1.95 1il1A1 PRO 134 HG3 -0.15 0.32 0.13 -0.04 2.03 2.29 1il1A1 PRO 134 HD2 0.17 0.05 0.10 -0.04 3.68 3.96 1il1A1 PRO 134 HD3 -0.36 0.13 0.22 -0.04 3.65 3.59 1il1A1 GLY 135 H 0.03 0.08 0.10 -0.55 8.43 8.10 1il1A1 GLY 135 HA2 0.05 0.13 0.54 -0.51 4.01 4.22 1il1A1 GLY 135 HA3 0.03 -0.01 0.31 -0.51 4.01 3.84 1il1A1 SER 136 H 0.04 0.12 0.11 -0.55 8.46 8.19 1il1A1 SER 136 HA 0.05 0.09 0.31 -0.75 4.49 4.19 1il1A1 SER 136 HB2 0.02 -0.05 0.08 -0.04 3.95 3.96 1il1A1 SER 136 HB3 0.03 0.02 0.04 -0.04 3.93 3.98 1il1A1 ALA 137 H 0.03 0.03 -0.39 -0.55 8.40 7.52 1il1A1 ALA 137 HA 0.03 0.04 0.76 -0.75 4.34 4.41 1il1A1 ALA 137 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 1il1A1 ALA 138 H 0.05 0.01 0.26 -0.55 8.40 8.18 1il1A1 ALA 138 HA 0.04 0.04 0.41 -0.75 4.34 4.07 1il1A1 ALA 138 HB3 0.06 0.06 0.00 -0.04 1.41 1.49 1il1A1 GLN 139 H 0.05 -0.10 0.28 -0.55 8.47 8.15 1il1A1 GLN 139 HA 0.09 0.32 1.01 -0.75 4.36 5.02 1il1A1 GLN 139 HB2 0.05 -0.03 0.14 -0.04 2.15 2.27 1il1A1 GLN 139 HB3 0.04 0.06 0.07 -0.04 2.02 2.14 1il1A1 GLN 139 HG2 0.14 0.11 0.02 -0.04 2.40 2.64 1il1A1 GLN 139 HG3 0.14 -0.04 -0.18 -0.04 2.39 2.27 1il1A1 GLN 139 HE21 -0.12 -0.03 0.03 -0.04 6.97 6.81 1il1A1 GLN 139 HE22 -0.04 0.12 0.09 -0.04 7.69 7.83 1il1A1 THR 140 H 0.03 -0.05 0.14 -0.55 8.28 7.85 1il1A1 THR 140 HA 0.02 0.14 0.43 -0.75 4.39 4.22 1il1A1 THR 140 HB 0.02 -0.02 0.04 -0.04 4.32 4.32 1il1A1 THR 140 HG23 0.01 0.01 0.13 -0.04 1.22 1.33 1il1A1 ASN 141 H 0.03 -0.01 -1.34 -0.55 8.53 6.67 1il1A1 ASN 141 HA 0.02 0.15 0.72 -0.75 4.76 4.88 1il1A1 ASN 141 HB2 0.03 0.23 -0.10 -0.04 2.88 2.99 1il1A1 ASN 141 HB3 0.02 -0.15 0.14 -0.04 2.79 2.76 1il1A1 ASN 141 HD21 0.02 -0.01 -0.15 -0.04 7.03 6.85 1il1A1 ASN 141 HD22 0.03 0.25 -0.21 -0.04 7.74 7.77 1il1A1 SER 142 H 0.02 0.03 0.17 -0.55 8.46 8.13 1il1A1 SER 142 HA 0.02 0.24 0.90 -0.75 4.49 4.89 1il1A1 SER 142 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1il1A1 SER 142 HB3 0.01 0.05 0.04 -0.04 3.93 3.99 1il1A1 MET 143 H 0.01 0.03 0.17 -0.55 8.47 8.13 1il1A1 MET 143 HA 0.01 0.13 0.99 -0.75 4.52 4.91 1il1A1 MET 143 HB2 0.00 -0.05 0.07 -0.04 2.15 2.13 1il1A1 MET 143 HB3 -0.01 0.09 -0.09 -0.04 2.03 1.97 1il1A1 MET 143 HG2 0.00 -0.10 -0.19 -0.04 2.63 2.31 1il1A1 MET 143 HG3 -0.01 0.02 -0.07 -0.04 2.56 2.46 1il1A1 MET 143 HE3 -0.02 0.02 -0.12 -0.04 2.10 1.93 1il1A1 VAL 144 H -0.00 0.73 0.30 -0.55 8.24 8.72 1il1A1 VAL 144 HA 0.00 0.18 0.99 -0.75 4.13 4.55 1il1A1 VAL 144 HB 0.04 -0.02 0.01 -0.04 2.12 2.11 1il1A1 VAL 144 HG13 0.00 0.02 -0.12 -0.04 0.97 0.83 1il1A1 VAL 144 HG23 0.16 0.04 -0.12 -0.04 0.95 0.99 1il1A1 THR 145 H -0.07 0.18 0.19 -0.55 8.28 8.04 1il1A1 THR 145 HA -0.17 0.30 1.15 -0.75 4.39 4.92 1il1A1 THR 145 HB -0.05 -0.04 0.11 -0.04 4.32 4.30 1il1A1 THR 145 HG23 -0.05 -0.00 -0.19 -0.04 1.22 0.94 1il1A1 LEU 146 H -0.31 0.69 0.45 -0.55 8.37 8.65 1il1A1 LEU 146 HA -0.21 0.26 0.96 -0.75 4.35 4.60 1il1A1 LEU 146 HB2 -0.49 -0.08 -0.00 -0.04 1.64 1.04 1il1A1 LEU 146 HB3 -0.31 0.07 0.14 -0.04 1.64 1.50 1il1A1 LEU 146 HG -0.60 -0.01 -0.22 -0.04 1.64 0.77 1il1A1 LEU 146 HD13 -1.08 -0.01 -0.08 -0.04 0.93 -0.29 1il1A1 LEU 146 HD23 -1.05 0.06 -0.19 -0.04 0.89 -0.34 1il1A1 GLY 147 H 0.04 0.53 0.37 -0.55 8.43 8.81 1il1A1 GLY 147 HA2 0.32 0.21 0.97 -0.51 4.01 5.00 1il1A1 GLY 147 HA3 0.15 0.00 0.42 -0.51 4.01 4.08 1il1A1 CYS 148 H 0.32 0.56 0.39 -0.55 8.50 9.23 1il1A1 CYS 148 HA 0.11 0.28 0.85 -0.75 4.58 5.06 1il1A1 CYS 148 HB2 -0.10 -0.05 -0.02 -0.04 2.97 2.76 1il1A1 CYS 148 HB3 -0.09 0.00 -0.17 -0.04 2.97 2.68 1il1A1 LEU 149 H 0.10 0.67 0.28 -0.55 8.37 8.87 1il1A1 LEU 149 HA 0.10 0.15 1.02 -0.75 4.35 4.86 1il1A1 LEU 149 HB2 0.12 -0.01 -0.03 -0.04 1.64 1.68 1il1A1 LEU 149 HB3 0.21 -0.02 0.18 -0.04 1.64 1.97 1il1A1 LEU 149 HG 0.16 -0.01 -0.21 -0.04 1.64 1.53 1il1A1 LEU 149 HD13 0.09 0.03 -0.07 -0.04 0.93 0.94 1il1A1 LEU 149 HD23 0.14 -0.01 -0.06 -0.04 0.89 0.92 1il1A1 VAL 150 H 0.08 0.84 0.32 -0.55 8.24 8.93 1il1A1 VAL 150 HA -0.05 0.23 0.83 -0.75 4.13 4.38 1il1A1 VAL 150 HB 0.05 -0.07 0.15 -0.04 2.12 2.20 1il1A1 VAL 150 HG13 -0.19 -0.00 -0.19 -0.04 0.97 0.54 1il1A1 VAL 150 HG23 -0.06 0.00 -0.26 -0.04 0.95 0.59 1il1A1 LYS 151 H -0.02 0.68 0.23 -0.55 8.42 8.77 1il1A1 LYS 151 HA 0.13 0.12 1.12 -0.75 4.32 4.94 1il1A1 LYS 151 HB2 0.14 -0.05 -0.08 -0.04 1.87 1.84 1il1A1 LYS 151 HB3 0.12 0.03 0.07 -0.04 1.79 1.96 1il1A1 LYS 151 HG2 0.09 0.06 -0.12 -0.04 1.46 1.44 1il1A1 LYS 151 HG3 0.08 -0.04 0.05 -0.04 1.46 1.51 1il1A1 LYS 151 HD2 0.13 -0.02 -0.05 -0.04 1.69 1.70 1il1A1 LYS 151 HD3 0.20 0.01 -0.05 -0.04 1.68 1.79 1il1A1 LYS 151 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.96 1il1A1 LYS 151 HE3 0.06 -0.02 -0.04 -0.04 2.99 2.95 1il1A1 GLY 152 H 0.06 0.15 0.17 -0.55 8.43 8.26 1il1A1 GLY 152 HA2 0.01 -0.02 0.29 -0.51 4.01 3.77 1il1A1 GLY 152 HA3 0.04 0.00 0.37 -0.51 4.01 3.92 1il1A1 TYR 153 H -0.12 0.38 0.12 -0.55 8.29 8.11 1il1A1 TYR 153 HA -0.01 0.57 0.86 -0.75 4.56 5.22 1il1A1 TYR 153 HB2 -0.56 0.05 -0.01 -0.04 3.06 2.50 1il1A1 TYR 153 HB3 -0.20 -0.06 -0.29 -0.04 2.98 2.38 1il1A1 TYR 153 HD2 -0.05 0.12 -0.38 -0.04 7.15 6.79 1il1A1 TYR 153 HE2 -0.06 -0.05 -0.30 -0.04 6.85 6.41 1il1A1 PHE 154 H 0.29 0.54 0.20 -0.55 8.34 8.82 1il1A1 PHE 154 HA 0.28 -0.08 0.39 -0.75 4.62 4.45 1il1A1 PHE 154 HB2 0.03 0.10 -0.14 -0.04 3.15 3.10 1il1A1 PHE 154 HB3 0.09 0.10 0.04 -0.04 3.06 3.25 1il1A1 PHE 154 HD2 0.03 0.04 -0.24 -0.04 7.28 7.07 1il1A1 PHE 154 HE2 0.03 -0.03 -0.17 -0.04 7.38 7.17 1il1A1 PHE 154 HZ 0.06 -0.05 -0.10 -0.04 7.32 7.19 1il1A1 PRO 155 HA -0.75 0.05 0.25 -0.51 4.44 3.47 1il1A1 PRO 155 HB2 -0.39 -0.04 0.09 -0.04 2.28 1.90 1il1A1 PRO 155 HB3 -1.09 0.01 -0.01 -0.04 2.02 0.89 1il1A1 PRO 155 HG2 -0.12 0.23 -0.18 -0.04 2.03 1.92 1il1A1 PRO 155 HG3 -0.14 0.01 -0.08 -0.04 2.03 1.79 1il1A1 PRO 155 HD2 0.01 0.04 0.27 -0.04 3.68 3.95 1il1A1 PRO 155 HD3 0.03 0.10 -0.08 -0.04 3.65 3.66 1il1A1 GLU 156 H -0.25 0.07 0.04 -0.55 8.60 7.92 1il1A1 GLU 156 HA 0.07 0.07 0.45 -0.75 4.29 4.13 1il1A1 GLU 156 HB2 -0.21 0.00 0.02 -0.04 2.09 1.87 1il1A1 GLU 156 HB3 -0.14 0.02 0.03 -0.04 1.99 1.86 1il1A1 GLU 156 HG2 -1.27 -0.03 -0.09 -0.04 2.34 0.90 1il1A1 GLU 156 HG3 -0.72 0.02 -0.03 -0.04 2.34 1.57 1il1A1 PRO 157 HA -0.00 0.01 0.36 -0.51 4.44 4.29 1il1A1 PRO 157 HB2 -0.03 0.12 0.14 -0.04 2.28 2.47 1il1A1 PRO 157 HB3 -0.04 -0.00 0.06 -0.04 2.02 2.00 1il1A1 PRO 157 HG2 -0.04 0.04 -0.11 -0.04 2.03 1.88 1il1A1 PRO 157 HG3 -0.03 0.04 0.02 -0.04 2.03 2.02 1il1A1 PRO 157 HD2 -0.06 0.00 0.35 -0.04 3.68 3.93 1il1A1 PRO 157 HD3 -0.04 0.10 0.07 -0.04 3.65 3.73 1il1A1 VAL 158 H -0.06 0.23 0.21 -0.55 8.24 8.06 1il1A1 VAL 158 HA -0.07 0.30 0.99 -0.75 4.13 4.59 1il1A1 VAL 158 HB -0.24 0.06 0.03 -0.04 2.12 1.92 1il1A1 VAL 158 HG13 -0.76 -0.02 -0.18 -0.04 0.97 -0.03 1il1A1 VAL 158 HG23 -0.22 -0.03 -0.15 -0.04 0.95 0.51 1il1A1 THR 159 H -0.09 0.57 0.38 -0.55 8.28 8.59 1il1A1 THR 159 HA -0.05 0.17 0.96 -0.75 4.39 4.72 1il1A1 THR 159 HB -0.06 -0.05 0.09 -0.04 4.32 4.26 1il1A1 THR 159 HG23 -0.04 0.01 -0.08 -0.04 1.22 1.07 1il1A1 VAL 160 H -0.05 0.25 0.15 -0.55 8.24 8.04 1il1A1 VAL 160 HA -0.17 0.43 1.10 -0.75 4.13 4.75 1il1A1 VAL 160 HB -0.04 -0.03 0.03 -0.04 2.12 2.05 1il1A1 VAL 160 HG13 -0.28 -0.01 -0.19 -0.04 0.97 0.46 1il1A1 VAL 160 HG23 -0.09 -0.01 -0.30 -0.04 0.95 0.51 1il1A1 THR 161 H -0.24 0.61 0.35 -0.55 8.28 8.45 1il1A1 THR 161 HA 0.00 0.25 0.80 -0.75 4.39 4.68 1il1A1 THR 161 HB 0.00 -0.10 0.03 -0.04 4.32 4.21 1il1A1 THR 161 HG23 -0.03 0.03 -0.24 -0.04 1.22 0.94 1il1A1 TRP 162 H 0.20 0.29 0.17 -0.55 7.97 8.09 1il1A1 TRP 162 HA -0.01 0.30 1.15 -0.75 4.62 5.30 1il1A1 TRP 162 HB2 -0.02 0.17 0.14 -0.04 3.23 3.47 1il1A1 TRP 162 HB3 -0.02 0.02 -0.02 -0.04 3.23 3.17 1il1A1 TRP 162 HD1 -0.03 0.03 -0.21 -0.04 7.22 6.97 1il1A1 TRP 162 HE1 -0.01 0.01 -0.29 -0.04 10.20 9.87 1il1A1 TRP 162 HE3 -0.03 -0.00 -0.33 -0.04 7.59 7.19 1il1A1 TRP 162 HZ2 0.00 0.06 -0.36 -0.04 7.44 7.11 1il1A1 TRP 162 HZ3 -0.06 0.01 -0.30 -0.04 7.13 6.74 1il1A1 TRP 162 HH2 -0.04 0.03 -0.49 -0.04 7.19 6.64 1il1A1 ASN 163 H 0.12 0.68 0.27 -0.55 8.53 9.05 1il1A1 ASN 163 HA 0.08 0.07 0.33 -0.75 4.76 4.48 1il1A1 ASN 163 HB2 0.14 0.07 -0.22 -0.04 2.88 2.83 1il1A1 ASN 163 HB3 0.08 0.03 0.23 -0.04 2.79 3.09 1il1A1 ASN 163 HD21 0.12 0.27 0.09 -0.04 7.03 7.47 1il1A1 ASN 163 HD22 0.09 -0.02 -0.03 -0.04 7.74 7.74 1il1A1 SER 164 H 0.01 0.07 -0.30 -0.55 8.46 7.70 1il1A1 SER 164 HA -0.00 0.01 0.16 -0.75 4.49 3.91 1il1A1 SER 164 HB2 0.02 0.17 -0.15 -0.04 3.95 3.94 1il1A1 SER 164 HB3 0.01 0.03 0.15 -0.04 3.93 4.08 1il1A1 GLY 165 H 0.07 0.22 -0.45 -0.55 8.43 7.72 1il1A1 GLY 165 HA2 0.05 -0.01 0.27 -0.51 4.01 3.82 1il1A1 GLY 165 HA3 0.03 0.20 0.73 -0.51 4.01 4.45 1il1A1 SER 166 H 0.06 0.45 -0.18 -0.55 8.46 8.24 1il1A1 SER 166 HA 0.03 0.08 0.52 -0.75 4.49 4.36 1il1A1 SER 166 HB2 0.05 0.08 0.14 -0.04 3.95 4.18 1il1A1 SER 166 HB3 0.04 -0.06 0.10 -0.04 3.93 3.96 1il1A1 LEU 167 H 0.09 0.25 -0.27 -0.55 8.37 7.89 1il1A1 LEU 167 HA 0.01 0.13 0.85 -0.75 4.35 4.59 1il1A1 LEU 167 HB2 0.14 -0.04 0.03 -0.04 1.64 1.73 1il1A1 LEU 167 HB3 -0.05 0.04 -0.08 -0.04 1.64 1.52 1il1A1 LEU 167 HG 0.05 -0.01 -0.27 -0.04 1.64 1.38 1il1A1 LEU 167 HD13 0.03 -0.02 -0.14 -0.04 0.93 0.77 1il1A1 LEU 167 HD23 -0.02 0.03 -0.01 -0.04 0.89 0.85 1il1A1 SER 168 H -0.01 0.01 0.10 -0.55 8.46 8.02 1il1A1 SER 168 HA 0.01 0.18 0.89 -0.75 4.49 4.82 1il1A1 SER 168 HB2 -0.00 -0.00 0.05 -0.04 3.95 3.96 1il1A1 SER 168 HB3 0.01 0.11 -0.11 -0.04 3.93 3.90 1il1A1 SER 169 H -0.04 0.00 0.19 -0.55 8.46 8.07 1il1A1 SER 169 HA -0.08 0.09 0.59 -0.75 4.49 4.34 1il1A1 SER 169 HB2 -0.05 0.01 0.16 -0.04 3.95 4.03 1il1A1 SER 169 HB3 -0.06 0.03 0.10 -0.04 3.93 3.96 1il1A1 GLY 170 H -0.15 0.15 0.20 -0.55 8.43 8.08 1il1A1 GLY 170 HA2 -0.17 -0.01 0.36 -0.51 4.01 3.68 1il1A1 GLY 170 HA3 -0.15 0.21 0.61 -0.51 4.01 4.17 1il1A1 VAL 171 H -0.21 0.31 -0.42 -0.55 8.24 7.37 1il1A1 VAL 171 HA -0.26 0.27 0.90 -0.75 4.13 4.28 1il1A1 VAL 171 HB -0.08 0.18 0.11 -0.04 2.12 2.29 1il1A1 VAL 171 HG13 0.11 -0.02 -0.20 -0.04 0.97 0.82 1il1A1 VAL 171 HG23 -0.19 0.01 -0.24 -0.04 0.95 0.50 1il1A1 HIS 172 H -0.03 0.74 0.35 -0.55 8.41 8.92 1il1A1 HIS 172 HA -0.19 0.15 0.84 -0.75 4.63 4.68 1il1A1 HIS 172 HB2 -0.12 -0.04 0.11 -0.04 3.26 3.17 1il1A1 HIS 172 HB3 -0.69 -0.01 -0.06 -0.04 3.20 2.41 1il1A1 HIS 172 HD2 -0.02 0.01 -0.16 -0.04 6.97 6.75 1il1A1 HIS 172 HE1 -0.05 -0.03 -0.03 -0.04 7.75 7.60 1il1A1 THR 173 H -0.12 0.24 0.11 -0.55 8.28 7.96 1il1A1 THR 173 HA 0.05 0.17 1.16 -0.75 4.39 5.01 1il1A1 THR 173 HB -0.00 -0.02 0.15 -0.04 4.32 4.41 1il1A1 THR 173 HG23 0.06 0.02 -0.08 -0.04 1.22 1.18 1il1A1 PHE 174 H 0.28 0.48 0.26 -0.55 8.34 8.81 1il1A1 PHE 174 HA 0.06 0.13 0.72 -0.75 4.62 4.77 1il1A1 PHE 174 HB2 0.06 -0.07 0.13 -0.04 3.15 3.23 1il1A1 PHE 174 HB3 0.04 0.07 0.08 -0.04 3.06 3.21 1il1A1 PHE 174 HD2 0.05 0.10 -0.09 -0.04 7.28 7.30 1il1A1 PHE 174 HE2 -0.00 -0.01 -0.10 -0.04 7.38 7.23 1il1A1 PHE 174 HZ -0.06 -0.01 -0.09 -0.04 7.32 7.12 1il1A1 PRO 175 HA 0.09 -0.02 0.46 -0.51 4.44 4.46 1il1A1 PRO 175 HB2 0.10 0.04 0.05 -0.04 2.28 2.43 1il1A1 PRO 175 HB3 0.07 0.01 0.13 -0.04 2.02 2.19 1il1A1 PRO 175 HG2 0.08 0.01 0.12 -0.04 2.03 2.20 1il1A1 PRO 175 HG3 0.06 0.06 0.14 -0.04 2.03 2.24 1il1A1 PRO 175 HD2 0.20 0.07 0.22 -0.04 3.68 4.13 1il1A1 PRO 175 HD3 0.09 0.17 0.32 -0.04 3.65 4.19 1il1A1 ALA 176 H 0.09 0.02 0.19 -0.55 8.40 8.16 1il1A1 ALA 176 HA 0.17 0.24 0.61 -0.75 4.34 4.60 1il1A1 ALA 176 HB3 0.14 -0.04 -0.01 -0.04 1.41 1.47 1il1A1 VAL 177 H 0.15 0.68 0.44 -0.55 8.24 8.96 1il1A1 VAL 177 HA 0.12 0.15 0.97 -0.75 4.13 4.62 1il1A1 VAL 177 HB 0.04 -0.00 0.00 -0.04 2.12 2.12 1il1A1 VAL 177 HG13 0.07 0.03 -0.09 -0.04 0.97 0.94 1il1A1 VAL 177 HG23 0.05 0.03 0.07 -0.04 0.95 1.06 1il1A1 LEU 178 H 0.04 0.17 0.14 -0.55 8.37 8.17 1il1A1 LEU 178 HA -0.27 0.25 0.72 -0.75 4.35 4.30 1il1A1 LEU 178 HB2 -0.22 0.02 -0.02 -0.04 1.64 1.37 1il1A1 LEU 178 HB3 -0.07 0.00 0.14 -0.04 1.64 1.67 1il1A1 LEU 178 HG -0.18 -0.13 -0.22 -0.04 1.64 1.07 1il1A1 LEU 178 HD13 -0.68 0.04 -0.28 -0.04 0.93 -0.03 1il1A1 LEU 178 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 1il1A1 GLN 179 H -0.13 0.69 0.21 -0.55 8.47 8.69 1il1A1 GLN 179 HA -0.06 0.09 0.82 -0.75 4.36 4.46 1il1A1 GLN 179 HB2 -0.03 0.03 -0.15 -0.04 2.15 1.97 1il1A1 GLN 179 HB3 -0.03 0.05 0.09 -0.04 2.02 2.08 1il1A1 GLN 179 HG2 -0.03 0.02 -0.29 -0.04 2.40 2.05 1il1A1 GLN 179 HG3 -0.02 -0.01 0.01 -0.04 2.39 2.32 1il1A1 GLN 179 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 1il1A1 GLN 179 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1il1A1 SER 180 H -0.07 0.15 0.10 -0.55 8.46 8.10 1il1A1 SER 180 HA -0.07 0.02 0.33 -0.75 4.49 4.02 1il1A1 SER 180 HB2 -0.04 -0.04 -0.10 -0.04 3.95 3.72 1il1A1 SER 180 HB3 -0.05 0.27 0.16 -0.04 3.93 4.26 1il1A1 ASP 181 H -0.13 0.01 -0.15 -0.55 8.40 7.59 1il1A1 ASP 181 HA -0.21 -0.03 0.20 -0.75 4.63 3.84 1il1A1 ASP 181 HB2 -0.17 0.26 -0.13 -0.04 2.71 2.63 1il1A1 ASP 181 HB3 -0.32 -0.01 0.16 -0.04 2.70 2.48 1il1A1 LEU 182 H -0.17 0.17 -0.48 -0.55 8.37 7.34 1il1A1 LEU 182 HA -0.06 0.24 0.72 -0.75 4.35 4.50 1il1A1 LEU 182 HB2 -0.07 0.04 -0.02 -0.04 1.64 1.54 1il1A1 LEU 182 HB3 -0.05 -0.07 -0.05 -0.04 1.64 1.43 1il1A1 LEU 182 HG -0.09 0.04 -0.32 -0.04 1.64 1.23 1il1A1 LEU 182 HD13 -0.01 -0.01 -0.06 -0.04 0.93 0.81 1il1A1 LEU 182 HD23 -0.03 0.06 -0.14 -0.04 0.89 0.74 1il1A1 TYR 183 H -0.15 0.89 0.28 -0.55 8.29 8.76 1il1A1 TYR 183 HA -0.17 0.24 0.84 -0.75 4.56 4.71 1il1A1 TYR 183 HB2 -1.52 0.09 -0.05 -0.04 3.06 1.54 1il1A1 TYR 183 HB3 -0.70 -0.03 -0.13 -0.04 2.98 2.08 1il1A1 TYR 183 HD2 -0.10 0.07 -0.27 -0.04 7.15 6.81 1il1A1 TYR 183 HE2 -0.07 -0.01 -0.12 -0.04 6.85 6.61 1il1A1 THR 184 H 0.08 0.50 0.38 -0.55 8.28 8.69 1il1A1 THR 184 HA 0.16 0.29 1.03 -0.75 4.39 5.11 1il1A1 THR 184 HB 0.05 0.03 0.14 -0.04 4.32 4.50 1il1A1 THR 184 HG23 0.08 -0.00 -0.15 -0.04 1.22 1.11 1il1A1 LEU 185 H 0.22 0.82 0.37 -0.55 8.37 9.23 1il1A1 LEU 185 HA 0.17 0.16 0.74 -0.75 4.35 4.67 1il1A1 LEU 185 HB2 0.24 -0.07 -0.07 -0.04 1.64 1.69 1il1A1 LEU 185 HB3 0.25 -0.02 -0.00 -0.04 1.64 1.83 1il1A1 LEU 185 HG 0.16 0.29 0.07 -0.04 1.64 2.12 1il1A1 LEU 185 HD13 0.08 -0.06 -0.05 -0.04 0.93 0.86 1il1A1 LEU 185 HD23 0.06 -0.04 -0.36 -0.04 0.89 0.51 1il1A1 SER 186 H 0.21 0.31 0.23 -0.55 8.46 8.66 1il1A1 SER 186 HA 0.14 0.25 1.03 -0.75 4.49 5.16 1il1A1 SER 186 HB2 0.11 0.05 0.10 -0.04 3.95 4.17 1il1A1 SER 186 HB3 0.07 -0.03 -0.09 -0.04 3.93 3.85 1il1A1 SER 187 H 0.25 0.52 0.40 -0.55 8.46 9.08 1il1A1 SER 187 HA 0.36 0.22 0.98 -0.75 4.49 5.30 1il1A1 SER 187 HB2 0.20 0.00 -0.10 -0.04 3.95 4.01 1il1A1 SER 187 HB3 0.30 -0.07 0.02 -0.04 3.93 4.15 1il1A1 SER 188 H 0.27 0.69 0.44 -0.55 8.46 9.31 1il1A1 SER 188 HA 0.10 0.32 1.21 -0.75 4.49 5.36 1il1A1 SER 188 HB2 0.05 0.06 0.08 -0.04 3.95 4.10 1il1A1 SER 188 HB3 0.25 -0.07 -0.08 -0.04 3.93 3.99 1il1A1 VAL 189 H -0.41 0.68 0.39 -0.55 8.24 8.35 1il1A1 VAL 189 HA -0.42 0.31 0.73 -0.75 4.13 4.00 1il1A1 VAL 189 HB -1.83 -0.01 -0.24 -0.04 2.12 -0.00 1il1A1 VAL 189 HG13 -1.31 -0.01 -0.13 -0.04 0.97 -0.52 1il1A1 VAL 189 HG23 -0.50 0.00 -0.25 -0.04 0.95 0.15 1il1A1 THR 190 H -0.23 0.36 0.14 -0.55 8.28 8.00 1il1A1 THR 190 HA -0.17 0.36 1.21 -0.75 4.39 5.03 1il1A1 THR 190 HB -0.08 -0.04 0.15 -0.04 4.32 4.31 1il1A1 THR 190 HG23 -0.05 -0.01 -0.25 -0.04 1.22 0.86 1il1A1 VAL 191 H -0.12 0.56 0.29 -0.55 8.24 8.42 1il1A1 VAL 191 HA -0.06 0.18 0.89 -0.75 4.13 4.39 1il1A1 VAL 191 HB 0.00 0.01 0.09 -0.04 2.12 2.18 1il1A1 VAL 191 HG13 -0.12 -0.01 -0.23 -0.04 0.97 0.57 1il1A1 VAL 191 HG23 -0.02 0.02 -0.14 -0.04 0.95 0.77 1il1A1 PRO 192 HA 0.02 0.15 0.68 -0.51 4.44 4.78 1il1A1 PRO 192 HB2 0.03 -0.09 0.15 -0.04 2.28 2.33 1il1A1 PRO 192 HB3 0.02 0.08 0.17 -0.04 2.02 2.25 1il1A1 PRO 192 HG2 0.01 0.06 0.10 -0.04 2.03 2.16 1il1A1 PRO 192 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1il1A1 PRO 192 HD2 0.01 0.09 0.23 -0.04 3.68 3.98 1il1A1 PRO 192 HD3 -0.01 0.18 0.25 -0.04 3.65 4.02 1il1A1 SER 193 H 0.04 0.98 0.46 -0.55 8.46 9.39 1il1A1 SER 193 HA 0.14 0.10 0.41 -0.75 4.49 4.39 1il1A1 SER 193 HB2 0.07 0.03 0.13 -0.04 3.95 4.14 1il1A1 SER 193 HB3 0.07 -0.08 -0.22 -0.04 3.93 3.66 1il1A1 SER 194 H 0.04 -0.05 -0.57 -0.55 8.46 7.34 1il1A1 SER 194 HA 0.02 0.17 0.61 -0.75 4.49 4.53 1il1A1 SER 194 HB2 0.01 0.00 0.07 -0.04 3.95 4.00 1il1A1 SER 194 HB3 0.02 0.00 0.04 -0.04 3.93 3.95 1il1A1 THR 195 H 0.08 0.61 -0.10 -0.55 8.28 8.31 1il1A1 THR 195 HA 0.05 0.13 0.74 -0.75 4.39 4.55 1il1A1 THR 195 HB 0.08 -0.02 0.00 -0.04 4.32 4.34 1il1A1 THR 195 HG23 0.03 -0.03 -0.00 -0.04 1.22 1.18 1il1A1 TRP 196 H 0.23 0.36 -0.03 -0.55 7.97 7.98 1il1A1 TRP 196 HA 0.01 0.17 0.81 -0.75 4.62 4.85 1il1A1 TRP 196 HB2 -0.01 -0.03 -0.14 -0.04 3.23 3.01 1il1A1 TRP 196 HB3 -0.01 0.00 -0.04 -0.04 3.23 3.14 1il1A1 TRP 196 HD1 0.03 0.10 0.08 -0.04 7.22 7.39 1il1A1 TRP 196 HE1 0.05 0.25 0.12 -0.04 10.20 10.59 1il1A1 TRP 196 HE3 0.00 -0.01 -0.32 -0.04 7.59 7.23 1il1A1 TRP 196 HZ2 0.04 -0.03 -0.31 -0.04 7.44 7.10 1il1A1 TRP 196 HZ3 0.01 -0.01 -0.10 -0.04 7.13 6.99 1il1A1 TRP 196 HH2 0.02 -0.06 -0.07 -0.04 7.19 7.04 1il1A1 PRO 197 HA -1.76 0.13 0.32 -0.51 4.44 2.62 1il1A1 PRO 197 HB2 -0.75 0.03 0.07 -0.04 2.28 1.58 1il1A1 PRO 197 HB3 -2.15 0.01 0.09 -0.04 2.02 -0.07 1il1A1 PRO 197 HG2 -0.41 0.03 -0.07 -0.04 2.03 1.54 1il1A1 PRO 197 HG3 -0.55 0.01 0.05 -0.04 2.03 1.50 1il1A1 PRO 197 HD2 -0.26 0.15 0.34 -0.04 3.68 3.87 1il1A1 PRO 197 HD3 -0.61 0.07 0.16 -0.04 3.65 3.23 1il1A1 SER 198 H -0.17 0.15 -0.37 -0.55 8.46 7.52 1il1A1 SER 198 HA -0.11 -0.02 0.31 -0.75 4.49 3.92 1il1A1 SER 198 HB2 -0.03 -0.05 -0.02 -0.04 3.95 3.80 1il1A1 SER 198 HB3 -0.06 -0.05 0.01 -0.04 3.93 3.79 1il1A1 GLU 199 H 0.01 0.64 0.01 -0.55 8.60 8.71 1il1A1 GLU 199 HA 0.02 0.10 0.91 -0.75 4.29 4.57 1il1A1 GLU 199 HB2 0.04 -0.04 0.04 -0.04 2.09 2.10 1il1A1 GLU 199 HB3 0.10 0.02 -0.01 -0.04 1.99 2.05 1il1A1 GLU 199 HG2 0.07 -0.02 0.05 -0.04 2.34 2.40 1il1A1 GLU 199 HG3 0.04 -0.03 0.07 -0.04 2.34 2.39 1il1A1 THR 200 H 0.07 0.07 0.12 -0.55 8.28 8.00 1il1A1 THR 200 HA 0.19 0.17 0.54 -0.75 4.39 4.54 1il1A1 THR 200 HB 0.12 -0.00 -0.04 -0.04 4.32 4.35 1il1A1 THR 200 HG23 0.05 0.02 0.03 -0.04 1.22 1.27 1il1A1 VAL 201 H 0.37 0.30 0.23 -0.55 8.24 8.59 1il1A1 VAL 201 HA 0.21 0.12 0.85 -0.75 4.13 4.55 1il1A1 VAL 201 HB 0.10 0.04 0.13 -0.04 2.12 2.36 1il1A1 VAL 201 HG13 0.16 -0.02 -0.21 -0.04 0.97 0.86 1il1A1 VAL 201 HG23 0.16 0.04 -0.19 -0.04 0.95 0.92 1il1A1 THR 202 H 0.23 0.18 0.15 -0.55 8.28 8.29 1il1A1 THR 202 HA 0.11 0.27 1.00 -0.75 4.39 5.01 1il1A1 THR 202 HB 0.06 -0.12 0.00 -0.04 4.32 4.22 1il1A1 THR 202 HG23 -0.02 0.01 -0.38 -0.04 1.22 0.78 1il1A1 CYS 203 H -0.19 0.59 0.24 -0.55 8.50 8.59 1il1A1 CYS 203 HA -0.86 0.20 1.17 -0.75 4.58 4.33 1il1A1 CYS 203 HB2 -2.08 0.06 -0.01 -0.04 2.97 0.90 1il1A1 CYS 203 HB3 -1.79 -0.01 -0.06 -0.04 2.97 1.06 1il1A1 ASN 204 H -0.40 0.76 0.33 -0.55 8.53 8.68 1il1A1 ASN 204 HA -0.17 0.27 1.09 -0.75 4.76 5.20 1il1A1 ASN 204 HB2 -0.12 -0.08 0.03 -0.04 2.88 2.66 1il1A1 ASN 204 HB3 -0.09 0.10 0.01 -0.04 2.79 2.76 1il1A1 ASN 204 HD21 -0.03 -0.04 -0.16 -0.04 7.03 6.75 1il1A1 ASN 204 HD22 -0.06 0.11 -0.10 -0.04 7.74 7.65 1il1A1 VAL 205 H -0.14 0.78 0.38 -0.55 8.24 8.72 1il1A1 VAL 205 HA -0.15 0.40 1.17 -0.75 4.13 4.80 1il1A1 VAL 205 HB -0.13 -0.04 0.00 -0.04 2.12 1.91 1il1A1 VAL 205 HG13 -0.16 0.01 -0.20 -0.04 0.97 0.58 1il1A1 VAL 205 HG23 -0.20 -0.00 -0.30 -0.04 0.95 0.41 1il1A1 ALA 206 H -0.10 0.52 0.35 -0.55 8.40 8.62 1il1A1 ALA 206 HA -0.05 0.35 0.98 -0.75 4.34 4.87 1il1A1 ALA 206 HB3 -0.05 -0.02 -0.00 -0.04 1.41 1.30 1il1A1 HIS 207 H 0.02 0.65 0.14 -0.55 8.41 8.68 1il1A1 HIS 207 HA -0.14 0.28 1.00 -0.75 4.63 5.02 1il1A1 HIS 207 HB2 -0.15 0.03 -0.05 -0.04 3.26 3.05 1il1A1 HIS 207 HB3 -0.06 -0.09 0.18 -0.04 3.20 3.18 1il1A1 HIS 207 HD2 -0.15 0.22 -0.02 -0.04 6.97 6.98 1il1A1 HIS 207 HE1 0.12 0.16 -0.31 -0.04 7.75 7.68 1il1A1 PRO 208 HA -0.10 0.03 0.40 -0.51 4.44 4.27 1il1A1 PRO 208 HB2 -0.13 0.03 0.13 -0.04 2.28 2.27 1il1A1 PRO 208 HB3 -0.08 0.00 0.09 -0.04 2.02 1.99 1il1A1 PRO 208 HG2 -0.06 0.05 0.01 -0.04 2.03 1.98 1il1A1 PRO 208 HG3 -0.06 0.01 0.00 -0.04 2.03 1.94 1il1A1 PRO 208 HD2 -0.08 0.47 0.19 -0.04 3.68 4.21 1il1A1 PRO 208 HD3 -0.05 0.16 -0.26 -0.04 3.65 3.46 1il1A1 ALA 209 H -0.42 0.22 -0.17 -0.55 8.40 7.49 1il1A1 ALA 209 HA -0.15 0.09 0.27 -0.75 4.34 3.79 1il1A1 ALA 209 HB3 -0.30 0.02 -0.04 -0.04 1.41 1.05 1il1A1 SER 210 H -0.35 0.28 -0.45 -0.55 8.46 7.39 1il1A1 SER 210 HA -0.01 0.23 0.98 -0.75 4.49 4.93 1il1A1 SER 210 HB2 0.10 0.01 0.09 -0.04 3.95 4.11 1il1A1 SER 210 HB3 0.17 0.00 -0.19 -0.04 3.93 3.86 1il1A1 SER 211 H -0.08 0.57 -0.02 -0.55 8.46 8.39 1il1A1 SER 211 HA -0.04 -0.02 0.30 -0.75 4.49 3.98 1il1A1 SER 211 HB2 -0.01 0.13 -0.10 -0.04 3.95 3.93 1il1A1 SER 211 HB3 -0.02 -0.07 0.18 -0.04 3.93 3.98 1il1A1 THR 212 H 0.01 0.24 -0.30 -0.55 8.28 7.68 1il1A1 THR 212 HA 0.01 0.18 0.82 -0.75 4.39 4.64 1il1A1 THR 212 HB 0.09 -0.12 0.08 -0.04 4.32 4.33 1il1A1 THR 212 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 1il1A1 LYS 213 H -0.01 0.27 0.20 -0.55 8.42 8.32 1il1A1 LYS 213 HA -0.04 0.23 1.03 -0.75 4.32 4.80 1il1A1 LYS 213 HB2 -0.02 0.01 -0.10 -0.04 1.87 1.72 1il1A1 LYS 213 HB3 -0.02 -0.00 0.11 -0.04 1.79 1.84 1il1A1 LYS 213 HG2 -0.03 -0.04 -0.07 -0.04 1.46 1.29 1il1A1 LYS 213 HG3 -0.03 -0.04 -0.27 -0.04 1.46 1.07 1il1A1 LYS 213 HD2 -0.05 0.18 0.23 -0.04 1.69 2.00 1il1A1 LYS 213 HD3 -0.04 -0.05 -0.04 -0.04 1.68 1.51 1il1A1 LYS 213 HE2 -0.04 -0.05 -0.13 -0.04 2.99 2.73 1il1A1 LYS 213 HE3 -0.05 -0.02 -0.29 -0.04 2.99 2.58 1il1A1 VAL 214 H -0.06 0.75 0.32 -0.55 8.24 8.70 1il1A1 VAL 214 HA -0.05 0.18 0.99 -0.75 4.13 4.50 1il1A1 VAL 214 HB -0.09 -0.04 0.01 -0.04 2.12 1.96 1il1A1 VAL 214 HG13 -0.08 -0.01 -0.20 -0.04 0.97 0.64 1il1A1 VAL 214 HG23 -0.06 0.00 -0.24 -0.04 0.95 0.62 1il1A1 ASP 215 H -0.04 0.30 0.15 -0.55 8.40 8.26 1il1A1 ASP 215 HA -0.08 0.18 0.89 -0.75 4.63 4.86 1il1A1 ASP 215 HB2 -0.02 0.01 0.12 -0.04 2.71 2.77 1il1A1 ASP 215 HB3 -0.03 -0.02 -0.04 -0.04 2.70 2.57 1il1A1 LYS 216 H -0.10 0.58 0.18 -0.55 8.42 8.52 1il1A1 LYS 216 HA -0.00 0.18 1.05 -0.75 4.32 4.78 1il1A1 LYS 216 HB2 -0.07 -0.04 -0.11 -0.04 1.87 1.61 1il1A1 LYS 216 HB3 -0.04 -0.05 -0.01 -0.04 1.79 1.66 1il1A1 LYS 216 HG2 0.01 0.11 -0.08 -0.04 1.46 1.45 1il1A1 LYS 216 HG3 0.04 0.05 -0.00 -0.04 1.46 1.50 1il1A1 LYS 216 HD2 0.01 -0.01 0.17 -0.04 1.69 1.82 1il1A1 LYS 216 HD3 -0.02 -0.05 -0.07 -0.04 1.68 1.50 1il1A1 LYS 216 HE2 0.05 -0.01 0.09 -0.04 2.99 3.09 1il1A1 LYS 216 HE3 0.02 -0.04 0.08 -0.04 2.99 3.00 1il1A1 LYS 217 H 0.04 0.17 0.11 -0.55 8.42 8.19 1il1A1 LYS 217 HA 0.09 0.06 0.66 -0.75 4.32 4.38 1il1A1 LYS 217 HB2 0.07 -0.04 0.02 -0.04 1.87 1.87 1il1A1 LYS 217 HB3 0.07 -0.00 0.08 -0.04 1.79 1.90 1il1A1 LYS 217 HG2 0.16 0.09 -0.41 -0.04 1.46 1.26 1il1A1 LYS 217 HG3 0.14 -0.01 -0.08 -0.04 1.46 1.47 1il1A1 LYS 217 HD2 0.07 -0.04 -0.06 -0.04 1.69 1.62 1il1A1 LYS 217 HD3 0.07 -0.01 -0.08 -0.04 1.68 1.62 1il1A1 LYS 217 HE2 0.11 0.08 -0.10 -0.04 2.99 3.04 1il1A1 LYS 217 HE3 0.10 -0.06 -0.05 -0.04 2.99 2.94 1il1A1 ILE 218 H 0.20 0.66 0.37 -0.55 8.25 8.93 1il1A1 ILE 218 HA 0.16 0.06 0.66 -0.75 4.18 4.31 1il1A1 ILE 218 HB 0.16 -0.02 0.19 -0.04 1.89 2.18 1il1A1 ILE 218 HG12 0.26 0.03 0.01 -0.04 1.49 1.75 1il1A1 ILE 218 HG13 0.27 -0.05 -0.08 -0.04 1.21 1.31 1il1A1 ILE 218 HG23 -0.00 -0.01 -0.22 -0.04 0.93 0.65 1il1A1 ILE 218 HD13 0.17 -0.00 -0.06 -0.04 0.88 0.95 1il1A1 VAL 219 H 0.19 0.21 0.15 -0.55 8.24 8.24 1il1A1 VAL 219 HA 0.29 0.23 1.00 -0.75 4.13 4.90 1il1A1 VAL 219 HB 0.10 0.07 0.03 -0.04 2.12 2.27 1il1A1 VAL 219 HG13 0.11 -0.01 -0.21 -0.04 0.97 0.81 1il1A1 VAL 219 HG23 0.10 0.01 0.03 -0.04 0.95 1.05 1il1A1 PRO 220 HA 0.36 0.01 0.37 -0.51 4.44 4.67 1il1A1 PRO 220 HB2 -0.00 0.11 -0.02 -0.04 2.28 2.33 1il1A1 PRO 220 HB3 -0.17 0.01 0.08 -0.04 2.02 1.90 1il1A1 PRO 220 HG2 -0.03 0.02 0.02 -0.04 2.03 2.00 1il1A1 PRO 220 HG3 -0.21 0.03 0.05 -0.04 2.03 1.86 1il1A1 PRO 220 HD2 0.03 0.06 0.21 -0.04 3.68 3.94 1il1A1 PRO 220 HD3 -0.12 0.16 0.19 -0.04 3.65 3.85 1il1A1 ARG 221 H 0.15 0.12 0.03 -0.55 8.46 8.21 1il1A1 ARG 221 HA 0.07 0.17 0.34 -0.75 4.34 4.17 1il1A1 ARG 221 HB2 0.07 -0.02 0.07 -0.04 1.90 1.99 1il1A1 ARG 221 HB3 0.05 -0.03 0.07 -0.04 1.80 1.85 1il1A1 ARG 221 HG2 0.07 0.01 -0.01 -0.04 1.67 1.69 1il1A1 ARG 221 HG3 0.11 0.02 -0.03 -0.04 1.67 1.73 1il1A1 ARG 221 HD2 0.07 0.10 -0.00 -0.04 3.22 3.34 1il1A1 ARG 221 HD3 0.04 -0.10 0.01 -0.04 3.22 3.13