============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 2 1.000 10.642 40.208 41.276 -99.200 -91.000 TYR 5 0.840 10.062 49.270 37.838 -99.200 -91.000 PHE 7 1.000 16.008 50.686 27.898 -99.200 -91.000 PHE 20 1.000 1.221 67.079 9.594 -99.200 -91.000 PHE 33 1.000 24.998 43.659 26.561 -99.200 -91.000 HIS 36 0.900 12.541 39.227 25.055 -99.200 -91.000 TYR 44 0.840 -3.562 49.167 20.738 -99.200 -91.000 PHE 57 1.000 8.231 45.916 33.004 -99.200 -91.000 HIS 58 0.900 5.937 44.860 25.251 -99.200 -91.000 TYR 75 0.840 -15.269 60.713 28.259 -99.200 -91.000 HIS 77 0.900 -20.219 51.278 27.658 -99.200 -91.000 TYR 97 0.840 1.070 61.974 41.562 -99.200 -91.000 PHE 101 1.000 4.210 58.023 47.012 -99.200 -91.000 PHE 102 1.000 5.744 48.442 41.919 -99.200 -91.000 TYR 104 0.840 1.164 51.926 35.505 -99.200 -91.000 TYR 105 0.840 12.095 52.075 32.911 -99.200 -91.000 TYR 107 0.840 11.029 57.252 30.103 -99.200 -91.000 TYR 122 0.840 -2.021 66.906 24.798 -99.200 -91.000 PHE 124 1.000 0.947 62.018 28.759 -99.200 -91.000 TYR 130 0.840 -0.859 66.400 30.894 -99.200 -91.000 PHE 135 1.000 10.158 69.794 17.770 -99.200 -91.000 PHE 155 1.000 11.784 76.480 10.263 -99.200 -91.000 HIS 163 0.900 11.389 81.045 11.242 -99.200 -91.000 PHE 179 1.000 11.979 56.730 14.946 -99.200 -91.000 TYR 188 0.840 18.934 49.315 24.268 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iruM1 ARG 1 HA 0.06 -0.03 0.20 -0.75 4.34 3.82 1iruM1 ARG 1 HB2 0.06 0.04 0.02 -0.04 1.90 1.98 1iruM1 ARG 1 HB3 0.03 -0.01 0.06 -0.04 1.80 1.84 1iruM1 ARG 1 HG2 0.02 0.02 0.03 -0.04 1.67 1.70 1iruM1 ARG 1 HG3 0.03 -0.09 0.06 -0.04 1.67 1.62 1iruM1 ARG 1 HD2 -0.01 0.00 0.00 -0.04 3.22 3.17 1iruM1 ARG 1 HD3 0.01 0.04 0.02 -0.04 3.22 3.24 1iruM1 PHE 2 H 0.06 0.13 -0.04 -0.55 8.34 7.94 1iruM1 PHE 2 HA 0.00 0.02 0.42 -0.75 4.62 4.31 1iruM1 PHE 2 HB2 -0.00 0.21 0.16 -0.04 3.15 3.48 1iruM1 PHE 2 HB3 -0.01 -0.07 -0.12 -0.04 3.06 2.81 1iruM1 PHE 2 HD2 -0.01 -0.02 -0.03 -0.04 7.28 7.18 1iruM1 PHE 2 HE2 0.00 -0.03 -0.06 -0.04 7.38 7.25 1iruM1 PHE 2 HZ 0.01 -0.03 -0.06 -0.04 7.32 7.20 1iruM1 SER 3 H -0.28 0.17 0.17 -0.55 8.46 7.98 1iruM1 SER 3 HA -0.35 0.22 0.89 -0.75 4.49 4.49 1iruM1 SER 3 HB2 -0.11 0.00 0.10 -0.04 3.95 3.90 1iruM1 SER 3 HB3 -0.15 0.06 0.18 -0.04 3.93 3.97 1iruM1 PRO 4 HA -0.47 0.18 0.74 -0.51 4.44 4.37 1iruM1 PRO 4 HB2 -0.17 0.01 0.15 -0.04 2.28 2.23 1iruM1 PRO 4 HB3 -0.15 0.05 0.05 -0.04 2.02 1.92 1iruM1 PRO 4 HG2 -0.70 0.01 -0.03 -0.04 2.03 1.28 1iruM1 PRO 4 HG3 -0.22 0.07 0.06 -0.04 2.03 1.89 1iruM1 PRO 4 HD2 -0.23 0.05 0.24 -0.04 3.68 3.70 1iruM1 PRO 4 HD3 -0.42 0.25 0.15 -0.04 3.65 3.59 1iruM1 TYR 5 H -0.25 0.07 -0.31 -0.55 8.29 7.25 1iruM1 TYR 5 HA -1.05 0.18 1.02 -0.75 4.56 3.95 1iruM1 TYR 5 HB2 -0.20 -0.01 -0.01 -0.04 3.06 2.80 1iruM1 TYR 5 HB3 -0.14 -0.02 0.02 -0.04 2.98 2.80 1iruM1 TYR 5 HD2 -0.14 -0.06 0.05 -0.04 7.15 6.97 1iruM1 TYR 5 HE2 0.06 -0.00 0.03 -0.04 6.85 6.90 1iruM1 VAL 6 H -0.33 0.25 0.26 -0.55 8.24 7.87 1iruM1 VAL 6 HA 0.13 0.14 0.65 -0.75 4.13 4.30 1iruM1 PHE 7 H 0.29 0.21 0.17 -0.55 8.34 8.46 1iruM1 PHE 7 HA 0.12 0.17 0.97 -0.75 4.62 5.12 1iruM1 PHE 7 HB2 0.18 0.03 0.06 -0.04 3.15 3.37 1iruM1 PHE 7 HB3 0.04 0.01 0.23 -0.04 3.06 3.30 1iruM1 PHE 7 HD2 -0.11 0.05 0.01 -0.04 7.28 7.19 1iruM1 PHE 7 HE2 -0.99 0.02 -0.00 -0.04 7.38 6.36 1iruM1 PHE 7 HZ -0.38 -0.10 0.03 -0.04 7.32 6.84 1iruM1 ASN 8 H -0.30 0.70 0.40 -0.55 8.53 8.79 1iruM1 ASN 8 HA -0.17 0.50 0.98 -0.75 4.76 5.31 1iruM1 ASN 8 HB2 -0.13 0.06 0.22 -0.04 2.88 2.99 1iruM1 ASN 8 HB3 -0.10 -0.04 0.28 -0.04 2.79 2.89 1iruM1 ASN 8 HD21 0.16 -0.09 -0.07 -0.04 7.03 6.99 1iruM1 ASN 8 HD22 0.10 0.52 0.08 -0.04 7.74 8.40 1iruM1 GLY 9 H -2.01 -0.02 0.02 -0.55 8.43 5.87 1iruM1 GLY 9 HA2 -1.18 -0.08 0.36 -0.51 4.01 2.59 1iruM1 GLY 9 HA3 -0.70 0.09 0.54 -0.51 4.01 3.43 1iruM1 GLY 10 H -0.07 0.00 0.11 -0.55 8.43 7.93 1iruM1 GLY 10 HA2 0.01 -0.01 0.47 -0.51 4.01 3.97 1iruM1 GLY 10 HA3 -0.04 0.32 0.62 -0.51 4.01 4.40 1iruM1 THR 11 H 0.06 0.10 0.27 -0.55 8.28 8.16 1iruM1 THR 11 HA 0.01 0.23 1.14 -0.75 4.39 5.01 1iruM1 THR 11 HB -0.17 0.05 0.00 -0.04 4.32 4.16 1iruM1 THR 11 HG23 -0.07 -0.01 -0.16 -0.04 1.22 0.93 1iruM1 ILE 12 H 0.07 0.67 0.38 -0.55 8.25 8.83 1iruM1 ILE 12 HA 0.23 0.34 1.05 -0.75 4.18 5.04 1iruM1 ILE 12 HB 0.10 -0.04 -0.03 -0.04 1.89 1.88 1iruM1 ILE 12 HG12 0.10 0.04 -0.03 -0.04 1.49 1.55 1iruM1 ILE 12 HG13 0.09 -0.03 -0.72 -0.04 1.21 0.51 1iruM1 ILE 12 HG23 0.10 0.01 -0.18 -0.04 0.93 0.82 1iruM1 ILE 12 HD13 0.06 -0.01 -0.42 -0.04 0.88 0.47 1iruM1 LEU 13 H 0.20 0.93 0.44 -0.55 8.37 9.40 1iruM1 LEU 13 HA 0.15 0.29 1.13 -0.75 4.35 5.16 1iruM1 LEU 13 HB2 0.32 -0.06 -0.16 -0.04 1.64 1.69 1iruM1 LEU 13 HB3 0.42 -0.01 -0.02 -0.04 1.64 1.98 1iruM1 LEU 13 HG 0.14 -0.01 -0.34 -0.04 1.64 1.40 1iruM1 LEU 13 HD13 0.14 -0.01 -0.13 -0.04 0.93 0.89 1iruM1 LEU 13 HD23 0.26 -0.01 -0.17 -0.04 0.89 0.92 1iruM1 ALA 14 H 0.13 0.44 0.31 -0.55 8.40 8.72 1iruM1 ALA 14 HA 0.08 0.30 0.86 -0.75 4.34 4.82 1iruM1 ALA 14 HB3 0.07 -0.00 -0.05 -0.04 1.41 1.39 1iruM1 ILE 15 H 0.06 0.36 0.37 -0.55 8.25 8.50 1iruM1 ILE 15 HA 0.11 0.27 1.10 -0.75 4.18 4.90 1iruM1 ILE 15 HB 0.10 -0.10 0.01 -0.04 1.89 1.86 1iruM1 ILE 15 HG12 0.03 -0.00 -0.11 -0.04 1.49 1.36 1iruM1 ILE 15 HG13 0.13 0.08 -0.15 -0.04 1.21 1.23 1iruM1 ILE 15 HG23 0.06 0.02 -0.08 -0.04 0.93 0.88 1iruM1 ILE 15 HD13 0.08 -0.07 -0.32 -0.04 0.88 0.53 1iruM1 ALA 16 H -0.03 0.80 0.38 -0.55 8.40 9.00 1iruM1 ALA 16 HA -0.30 0.16 1.22 -0.75 4.34 4.67 1iruM1 ALA 16 HB3 -0.13 0.00 -0.13 -0.04 1.41 1.10 1iruM1 GLY 17 H -0.99 0.89 0.43 -0.55 8.43 8.21 1iruM1 GLY 17 HA2 -0.22 0.21 0.98 -0.51 4.01 4.47 1iruM1 GLY 17 HA3 -0.89 -0.02 0.39 -0.51 4.01 2.97 1iruM1 GLU 18 H 0.04 0.15 0.19 -0.55 8.60 8.42 1iruM1 GLU 18 HA -0.01 0.09 0.43 -0.75 4.29 4.05 1iruM1 GLU 18 HB2 0.10 -0.09 0.18 -0.04 2.09 2.23 1iruM1 GLU 18 HB3 0.05 0.07 0.07 -0.04 1.99 2.13 1iruM1 GLU 18 HG2 0.07 -0.05 0.16 -0.04 2.34 2.48 1iruM1 GLU 18 HG3 0.07 0.03 0.08 -0.04 2.34 2.47 1iruM1 ASP 19 H 0.18 0.01 -0.11 -0.55 8.40 7.93 1iruM1 ASP 19 HA 0.04 0.34 1.06 -0.75 4.63 5.31 1iruM1 ASP 19 HB2 0.08 0.03 0.24 -0.04 2.71 3.01 1iruM1 ASP 19 HB3 0.07 0.02 -0.05 -0.04 2.70 2.70 1iruM1 PHE 20 H -0.24 0.31 -0.06 -0.55 8.34 7.80 1iruM1 PHE 20 HA 0.01 0.35 0.74 -0.75 4.62 4.97 1iruM1 PHE 20 HB2 0.00 0.07 0.07 -0.04 3.15 3.25 1iruM1 PHE 20 HB3 0.01 0.03 -0.24 -0.04 3.06 2.81 1iruM1 PHE 20 HD2 0.01 -0.02 -0.25 -0.04 7.28 6.98 1iruM1 PHE 20 HE2 0.01 0.05 -0.06 -0.04 7.38 7.34 1iruM1 PHE 20 HZ 0.01 0.09 -0.19 -0.04 7.32 7.19 1iruM1 ALA 21 H 0.12 0.60 0.39 -0.55 8.40 8.96 1iruM1 ALA 21 HA -0.16 0.28 1.14 -0.75 4.34 4.84 1iruM1 ALA 21 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 1iruM1 ILE 22 H 0.05 0.66 0.42 -0.55 8.25 8.82 1iruM1 ILE 22 HA 0.09 0.34 1.24 -0.75 4.18 5.09 1iruM1 ILE 22 HB 0.12 -0.10 0.12 -0.04 1.89 1.99 1iruM1 ILE 22 HG12 0.15 0.07 -0.06 -0.04 1.49 1.60 1iruM1 ILE 22 HG13 0.43 -0.05 -0.28 -0.04 1.21 1.27 1iruM1 ILE 22 HG23 0.03 0.00 -0.23 -0.04 0.93 0.69 1iruM1 ILE 22 HD13 0.11 -0.01 -0.13 -0.04 0.88 0.81 1iruM1 VAL 23 H 0.03 0.62 0.34 -0.55 8.24 8.68 1iruM1 VAL 23 HA 0.05 0.34 1.15 -0.75 4.13 4.91 1iruM1 VAL 23 HB 0.03 -0.05 0.10 -0.04 2.12 2.16 1iruM1 VAL 23 HG13 0.05 -0.00 -0.23 -0.04 0.97 0.74 1iruM1 VAL 23 HG23 0.05 -0.00 -0.24 -0.04 0.95 0.72 1iruM1 ALA 24 H 0.02 0.85 0.39 -0.55 8.40 9.12 1iruM1 ALA 24 HA -0.10 0.36 1.20 -0.75 4.34 5.04 1iruM1 ALA 24 HB3 -0.35 -0.03 -0.07 -0.04 1.41 0.92 1iruM1 SER 25 H -0.17 0.60 0.38 -0.55 8.46 8.73 1iruM1 SER 25 HA 0.34 0.10 0.78 -0.75 4.49 4.96 1iruM1 SER 25 HB2 0.11 0.14 0.26 -0.04 3.95 4.41 1iruM1 SER 25 HB3 0.09 -0.02 -0.08 -0.04 3.93 3.88 1iruM1 ASP 26 H 0.37 0.04 0.31 -0.55 8.40 8.57 1iruM1 ASP 26 HA 0.17 0.23 0.79 -0.75 4.63 5.07 1iruM1 ASP 26 HB2 0.13 0.11 0.48 -0.04 2.71 3.39 1iruM1 ASP 26 HB3 0.26 -0.06 0.29 -0.04 2.70 3.15 1iruM1 THR 27 H 0.06 0.31 0.37 -0.55 8.28 8.47 1iruM1 THR 27 HA 0.03 0.31 0.76 -0.75 4.39 4.74 1iruM1 THR 27 HB 0.01 -0.23 0.03 -0.04 4.32 4.09 1iruM1 THR 27 HG23 0.01 -0.01 -0.29 -0.04 1.22 0.90 1iruM1 ARG 28 H 0.04 -0.03 0.16 -0.55 8.46 8.08 1iruM1 ARG 28 HA 0.01 0.19 0.78 -0.75 4.34 4.58 1iruM1 ARG 28 HB2 0.04 0.01 0.03 -0.04 1.90 1.94 1iruM1 ARG 28 HB3 0.05 0.03 0.24 -0.04 1.80 2.07 1iruM1 ARG 28 HG2 0.04 -0.07 -0.40 -0.04 1.67 1.21 1iruM1 ARG 28 HG3 0.03 -0.02 -0.07 -0.04 1.67 1.57 1iruM1 ARG 28 HD2 0.06 0.28 -0.13 -0.04 3.22 3.39 1iruM1 ARG 28 HD3 0.04 -0.04 -0.14 -0.04 3.22 3.03 1iruM1 LEU 29 H -0.00 0.56 0.32 -0.55 8.37 8.70 1iruM1 LEU 29 HA -0.07 0.23 0.89 -0.75 4.35 4.64 1iruM1 LEU 29 HB2 -0.15 0.10 -0.01 -0.04 1.64 1.54 1iruM1 LEU 29 HB3 -0.04 -0.16 0.24 -0.04 1.64 1.63 1iruM1 LEU 29 HG -0.07 -0.00 -0.12 -0.04 1.64 1.41 1iruM1 LEU 29 HD13 -0.33 0.02 0.05 -0.04 0.93 0.62 1iruM1 LEU 29 HD23 -0.41 -0.02 -0.04 -0.04 0.89 0.38 1iruM1 SER 30 H -0.02 0.60 0.30 -0.55 8.46 8.80 1iruM1 SER 30 HA 0.05 -0.09 1.07 -0.75 4.49 4.78 1iruM1 SER 30 HB2 0.11 0.03 0.07 -0.04 3.95 4.12 1iruM1 SER 30 HB3 0.06 0.01 0.06 -0.04 3.93 4.02 1iruM1 GLU 31 H 0.02 0.48 0.03 -0.55 8.60 8.59 1iruM1 GLU 31 HA 0.12 0.16 0.57 -0.75 4.29 4.39 1iruM1 GLU 31 HB2 0.30 0.10 -0.18 -0.04 2.09 2.27 1iruM1 GLU 31 HB3 0.04 -0.04 -0.03 -0.04 1.99 1.92 1iruM1 GLU 31 HG2 0.13 -0.01 -0.17 -0.04 2.34 2.25 1iruM1 GLU 31 HG3 0.18 -0.03 0.06 -0.04 2.34 2.50 1iruM1 GLY 32 H 0.11 0.18 0.16 -0.55 8.43 8.34 1iruM1 GLY 32 HA2 0.02 0.05 0.39 -0.51 4.01 3.95 1iruM1 GLY 32 HA3 0.11 0.07 0.63 -0.51 4.01 4.31 1iruM1 PHE 33 H 0.25 0.17 0.20 -0.55 8.34 8.40 1iruM1 PHE 33 HA 0.01 0.20 0.79 -0.75 4.62 4.86 1iruM1 PHE 33 HB2 0.01 -0.01 0.09 -0.04 3.15 3.20 1iruM1 PHE 33 HB3 -0.01 0.02 0.19 -0.04 3.06 3.22 1iruM1 PHE 33 HD2 0.00 -0.02 -0.02 -0.04 7.28 7.20 1iruM1 PHE 33 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.33 1iruM1 PHE 33 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 1iruM1 SER 34 H 0.05 0.31 -0.14 -0.55 8.46 8.14 1iruM1 SER 34 HA 0.03 0.25 0.96 -0.75 4.49 4.97 1iruM1 SER 34 HB2 -0.09 0.09 0.04 -0.04 3.95 3.95 1iruM1 SER 34 HB3 -0.06 0.01 0.10 -0.04 3.93 3.94 1iruM1 ILE 35 H -0.04 0.24 0.13 -0.55 8.25 8.03 1iruM1 ILE 35 HA -0.01 0.15 0.95 -0.75 4.18 4.52 1iruM1 ILE 35 HB -0.00 -0.02 0.05 -0.04 1.89 1.88 1iruM1 ILE 35 HG12 0.01 0.08 -0.24 -0.04 1.49 1.30 1iruM1 ILE 35 HG13 0.01 -0.06 -0.24 -0.04 1.21 0.88 1iruM1 ILE 35 HG23 0.02 -0.01 -0.28 -0.04 0.93 0.61 1iruM1 ILE 35 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 1iruM1 HIS 36 H 0.05 0.64 0.43 -0.55 8.41 8.98 1iruM1 HIS 36 HA 0.01 0.05 0.61 -0.75 4.63 4.54 1iruM1 HIS 36 HB2 -0.04 0.15 0.07 -0.04 3.26 3.39 1iruM1 HIS 36 HB3 -0.04 -0.02 -0.02 -0.04 3.20 3.08 1iruM1 HIS 36 HD2 0.00 0.07 -0.37 -0.04 6.97 6.63 1iruM1 HIS 36 HE1 0.04 -0.01 -0.05 -0.04 7.75 7.69 1iruM1 THR 37 H 0.06 0.44 0.25 -0.55 8.28 8.48 1iruM1 THR 37 HA 0.03 0.16 0.63 -0.75 4.39 4.45 1iruM1 THR 37 HB 0.02 0.13 -0.06 -0.04 4.32 4.36 1iruM1 THR 37 HG23 -0.02 0.00 -0.13 -0.04 1.22 1.03 1iruM1 ARG 38 H 0.01 0.16 0.14 -0.55 8.46 8.22 1iruM1 ARG 38 HA 0.01 0.14 0.69 -0.75 4.34 4.43 1iruM1 ARG 38 HB2 0.01 0.00 0.06 -0.04 1.90 1.93 1iruM1 ARG 38 HB3 0.01 -0.00 0.07 -0.04 1.80 1.84 1iruM1 ARG 38 HG2 0.01 0.04 -0.08 -0.04 1.67 1.60 1iruM1 ARG 38 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.62 1iruM1 ARG 38 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1iruM1 ARG 38 HD3 0.01 -0.02 0.05 -0.04 3.22 3.22 1iruM1 ASP 39 H 0.01 0.01 -0.12 -0.55 8.40 7.75 1iruM1 ASP 39 HA 0.01 0.18 0.90 -0.75 4.63 4.96 1iruM1 ASP 39 HB2 0.01 -0.01 -0.03 -0.04 2.71 2.63 1iruM1 ASP 39 HB3 0.01 -0.03 0.18 -0.04 2.70 2.82 1iruM1 SER 40 H 0.00 0.69 -0.06 -0.55 8.46 8.54 1iruM1 SER 40 HA -0.00 0.15 0.76 -0.75 4.49 4.64 1iruM1 SER 40 HB2 -0.06 -0.06 -0.22 -0.04 3.95 3.57 1iruM1 SER 40 HB3 -0.06 0.05 -0.08 -0.04 3.93 3.80 1iruM1 PRO 41 HA 0.03 0.22 0.61 -0.51 4.44 4.79 1iruM1 PRO 41 HB2 0.03 -0.06 0.04 -0.04 2.28 2.25 1iruM1 PRO 41 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 1iruM1 PRO 41 HG2 0.04 0.08 0.07 -0.04 2.03 2.18 1iruM1 PRO 41 HG3 0.02 0.01 0.02 -0.04 2.03 2.05 1iruM1 PRO 41 HD2 0.02 0.18 -0.02 -0.04 3.68 3.82 1iruM1 PRO 41 HD3 0.01 0.04 -0.06 -0.04 3.65 3.61 1iruM1 LYS 42 H 0.04 0.18 0.18 -0.55 8.42 8.27 1iruM1 LYS 42 HA 0.05 0.21 0.70 -0.75 4.32 4.52 1iruM1 LYS 42 HB2 0.05 -0.08 0.03 -0.04 1.87 1.83 1iruM1 LYS 42 HB3 0.03 0.17 0.21 -0.04 1.79 2.17 1iruM1 LYS 42 HG2 0.04 0.05 0.06 -0.04 1.46 1.57 1iruM1 LYS 42 HG3 0.03 -0.08 -0.03 -0.04 1.46 1.34 1iruM1 LYS 42 HD2 0.03 -0.01 0.03 -0.04 1.69 1.70 1iruM1 LYS 42 HD3 0.05 0.02 -0.24 -0.04 1.68 1.48 1iruM1 LYS 42 HE2 -0.05 -0.12 -0.12 -0.04 2.99 2.66 1iruM1 LYS 42 HE3 -0.01 0.68 -0.09 -0.04 2.99 3.53 1iruM1 CYS 43 H 0.05 0.06 -0.28 -0.55 8.50 7.78 1iruM1 CYS 43 HA 0.06 0.27 0.89 -0.75 4.58 5.05 1iruM1 CYS 43 HB2 0.02 -0.03 -0.03 -0.04 2.97 2.89 1iruM1 CYS 43 HB3 0.02 -0.01 -0.13 -0.04 2.97 2.81 1iruM1 TYR 44 H 0.11 0.60 0.32 -0.55 8.29 8.77 1iruM1 TYR 44 HA -0.02 0.12 0.80 -0.75 4.56 4.70 1iruM1 TYR 44 HB2 -0.04 0.04 -0.26 -0.04 3.06 2.77 1iruM1 TYR 44 HB3 -0.04 -0.05 -0.04 -0.04 2.98 2.81 1iruM1 TYR 44 HD2 -0.04 0.02 -0.14 -0.04 7.15 6.95 1iruM1 TYR 44 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.75 1iruM1 LYS 45 H -0.54 0.18 0.12 -0.55 8.42 7.63 1iruM1 LYS 45 HA -0.07 0.04 0.72 -0.75 4.32 4.25 1iruM1 LEU 46 H -0.02 0.58 0.49 -0.55 8.37 8.87 1iruM1 LEU 46 HA 0.02 0.16 0.79 -0.75 4.35 4.57 1iruM1 LEU 46 HB2 -0.02 -0.00 0.05 -0.04 1.64 1.63 1iruM1 LEU 46 HB3 -0.03 -0.04 -0.05 -0.04 1.64 1.48 1iruM1 LEU 46 HG 0.03 0.01 -0.10 -0.04 1.64 1.54 1iruM1 LEU 46 HD13 -0.04 -0.02 -0.18 -0.04 0.93 0.65 1iruM1 LEU 46 HD23 0.08 0.02 -0.21 -0.04 0.89 0.75 1iruM1 THR 47 H -0.03 0.30 0.29 -0.55 8.28 8.29 1iruM1 THR 47 HA -0.03 0.28 0.73 -0.75 4.39 4.61 1iruM1 THR 47 HB -0.03 -0.07 0.19 -0.04 4.32 4.37 1iruM1 THR 47 HG23 -0.05 0.05 -0.16 -0.04 1.22 1.02 1iruM1 ASP 48 H -0.02 0.19 0.12 -0.55 8.40 8.15 1iruM1 ASP 48 HA -0.02 0.16 0.52 -0.75 4.63 4.53 1iruM1 ASP 48 HB2 -0.01 -0.01 0.08 -0.04 2.71 2.72 1iruM1 ASP 48 HB3 -0.01 0.07 0.12 -0.04 2.70 2.84 1iruM1 LYS 49 H -0.01 -0.05 -0.37 -0.55 8.42 7.43 1iruM1 LYS 49 HA 0.01 0.24 0.64 -0.75 4.32 4.45 1iruM1 LYS 49 HB2 0.01 -0.07 0.18 -0.04 1.87 1.96 1iruM1 LYS 49 HB3 0.01 0.18 -0.13 -0.04 1.79 1.80 1iruM1 LYS 49 HG2 -0.00 -0.11 -0.14 -0.04 1.46 1.16 1iruM1 LYS 49 HG3 -0.00 -0.04 -0.10 -0.04 1.46 1.28 1iruM1 LYS 49 HD2 0.01 0.08 -0.07 -0.04 1.69 1.67 1iruM1 LYS 49 HD3 0.01 0.07 -0.09 -0.04 1.68 1.63 1iruM1 LYS 49 HE2 -0.00 -0.00 -0.09 -0.04 2.99 2.86 1iruM1 LYS 49 HE3 -0.01 -0.09 -0.07 -0.04 2.99 2.78 1iruM1 THR 50 H -0.01 0.27 -0.15 -0.55 8.28 7.84 1iruM1 THR 50 HA 0.02 0.24 0.82 -0.75 4.39 4.71 1iruM1 THR 50 HB -0.02 -0.11 0.03 -0.04 4.32 4.18 1iruM1 THR 50 HG23 -0.00 0.02 -0.18 -0.04 1.22 1.02 1iruM1 VAL 51 H 0.03 0.84 0.33 -0.55 8.24 8.89 1iruM1 VAL 51 HA 0.01 0.14 1.13 -0.75 4.13 4.66 1iruM1 VAL 51 HB 0.03 0.06 0.07 -0.04 2.12 2.23 1iruM1 VAL 51 HG13 0.02 0.02 -0.21 -0.04 0.97 0.76 1iruM1 VAL 51 HG23 -0.01 -0.03 -0.23 -0.04 0.95 0.64 1iruM1 ILE 52 H 0.05 0.71 0.38 -0.55 8.25 8.84 1iruM1 ILE 52 HA 0.05 0.28 1.23 -0.75 4.18 4.99 1iruM1 ILE 52 HB -0.01 -0.08 -0.16 -0.04 1.89 1.60 1iruM1 ILE 52 HG12 -0.03 0.07 -0.20 -0.04 1.49 1.29 1iruM1 ILE 52 HG13 0.00 0.01 -0.17 -0.04 1.21 1.02 1iruM1 ILE 52 HG23 0.01 0.02 -0.13 -0.04 0.93 0.80 1iruM1 ILE 52 HD13 -0.16 -0.02 -0.19 -0.04 0.88 0.47 1iruM1 GLY 53 H 0.06 0.61 0.37 -0.55 8.43 8.92 1iruM1 GLY 53 HA2 0.04 0.61 1.13 -0.51 4.01 5.29 1iruM1 GLY 53 HA3 0.06 -0.06 0.29 -0.51 4.01 3.78 1iruM1 CYS 54 H 0.01 0.49 0.23 -0.55 8.50 8.68 1iruM1 CYS 54 HA 0.01 0.21 0.93 -0.75 4.58 4.97 1iruM1 CYS 54 HB2 -0.09 -0.01 -0.18 -0.04 2.97 2.64 1iruM1 CYS 54 HB3 -0.09 0.03 0.02 -0.04 2.97 2.90 1iruM1 SER 55 H 0.05 0.42 0.22 -0.55 8.46 8.61 1iruM1 SER 55 HA -0.01 0.24 0.85 -0.75 4.49 4.82 1iruM1 SER 55 HB2 -0.00 0.18 0.07 -0.04 3.95 4.17 1iruM1 SER 55 HB3 0.04 0.00 -0.26 -0.04 3.93 3.67 1iruM1 GLY 56 H -0.12 0.40 0.16 -0.55 8.43 8.32 1iruM1 GLY 56 HA2 -0.17 -0.05 0.39 -0.51 4.01 3.67 1iruM1 GLY 56 HA3 -0.25 0.25 1.04 -0.51 4.01 4.54 1iruM1 PHE 57 H -0.12 0.68 0.30 -0.55 8.34 8.64 1iruM1 PHE 57 HA -0.01 0.16 0.96 -0.75 4.62 4.98 1iruM1 PHE 57 HB2 0.28 0.13 0.32 -0.04 3.15 3.84 1iruM1 PHE 57 HB3 0.11 0.12 0.37 -0.04 3.06 3.62 1iruM1 PHE 57 HD2 0.17 0.07 0.17 -0.04 7.28 7.65 1iruM1 PHE 57 HE2 0.04 0.12 0.01 -0.04 7.38 7.51 1iruM1 PHE 57 HZ 0.04 0.12 0.02 -0.04 7.32 7.45 1iruM1 HIS 58 H 0.05 0.26 0.16 -0.55 8.41 8.32 1iruM1 HIS 58 HA -0.23 0.09 0.27 -0.75 4.63 4.00 1iruM1 HIS 58 HB2 -0.14 0.06 0.11 -0.04 3.26 3.26 1iruM1 HIS 58 HB3 -0.20 0.02 0.01 -0.04 3.20 2.99 1iruM1 HIS 58 HD2 -0.12 0.05 -0.06 -0.04 6.97 6.80 1iruM1 HIS 58 HE1 -0.10 0.03 -0.05 -0.04 7.75 7.58 1iruM1 GLY 59 H -1.55 0.08 -0.24 -0.55 8.43 6.18 1iruM1 GLY 59 HA2 -0.45 0.11 0.38 -0.51 4.01 3.54 1iruM1 GLY 59 HA3 -1.07 0.10 0.28 -0.51 4.01 2.81 1iruM1 ASP 60 H -0.97 0.17 -0.25 -0.55 8.40 6.80 1iruM1 ASP 60 HA -0.05 0.11 0.49 -0.75 4.63 4.42 1iruM1 ASP 60 HB2 0.13 0.15 0.08 -0.04 2.71 3.03 1iruM1 ASP 60 HB3 0.15 -0.00 -0.09 -0.04 2.70 2.72 1iruM1 CYS 61 H -0.31 0.44 -0.11 -0.55 8.50 7.97 1iruM1 CYS 61 HA -0.24 0.01 0.27 -0.75 4.58 3.86 1iruM1 CYS 61 HB2 -0.36 0.03 0.01 -0.04 2.97 2.61 1iruM1 CYS 61 HB3 -0.24 0.04 -0.13 -0.04 2.97 2.60 1iruM1 LEU 62 H -0.47 0.57 -0.29 -0.55 8.37 7.64 1iruM1 LEU 62 HA -0.33 0.04 0.36 -0.75 4.35 3.66 1iruM1 LEU 62 HB2 -0.31 0.12 0.13 -0.04 1.64 1.54 1iruM1 LEU 62 HB3 -0.23 -0.04 -0.03 -0.04 1.64 1.30 1iruM1 LEU 62 HG -0.91 0.14 0.04 -0.04 1.64 0.87 1iruM1 LEU 62 HD13 -0.15 -0.02 -0.04 -0.04 0.93 0.68 1iruM1 LEU 62 HD23 -0.25 -0.01 -0.04 -0.04 0.89 0.54 1iruM1 THR 63 H -0.22 0.43 -0.12 -0.55 8.28 7.82 1iruM1 THR 63 HA -0.12 0.01 0.35 -0.75 4.39 3.88 1iruM1 THR 63 HB -0.05 0.04 0.11 -0.04 4.32 4.38 1iruM1 THR 63 HG23 -0.01 -0.01 -0.03 -0.04 1.22 1.12 1iruM1 LEU 64 H -0.27 0.86 -0.13 -0.55 8.37 8.28 1iruM1 LEU 64 HA -0.37 -0.00 0.31 -0.75 4.35 3.53 1iruM1 LEU 64 HB2 -0.59 0.07 0.03 -0.04 1.64 1.12 1iruM1 LEU 64 HB3 -0.33 0.03 0.06 -0.04 1.64 1.36 1iruM1 LEU 64 HG -0.33 -0.04 -0.20 -0.04 1.64 1.02 1iruM1 LEU 64 HD13 -0.60 -0.01 -0.05 -0.04 0.93 0.23 1iruM1 LEU 64 HD23 -0.40 -0.01 -0.14 -0.04 0.89 0.31 1iruM1 THR 65 H -0.26 0.70 -0.21 -0.55 8.28 7.97 1iruM1 THR 65 HA -0.21 -0.06 0.29 -0.75 4.39 3.66 1iruM1 THR 65 HB -0.31 0.15 0.14 -0.04 4.32 4.25 1iruM1 THR 65 HG23 -0.57 -0.03 -0.15 -0.04 1.22 0.43 1iruM1 LYS 66 H -0.19 0.57 -0.16 -0.55 8.42 8.09 1iruM1 LYS 66 HA -0.11 -0.01 0.42 -0.75 4.32 3.86 1iruM1 LYS 66 HB2 -0.10 0.10 0.08 -0.04 1.87 1.91 1iruM1 LYS 66 HB3 -0.07 -0.07 0.06 -0.04 1.79 1.67 1iruM1 LYS 66 HG2 -0.14 -0.07 0.01 -0.04 1.46 1.22 1iruM1 LYS 66 HG3 -0.16 0.38 0.09 -0.04 1.46 1.73 1iruM1 LYS 66 HD2 -0.10 -0.02 -0.04 -0.04 1.69 1.49 1iruM1 LYS 66 HD3 -0.08 -0.01 -0.03 -0.04 1.68 1.52 1iruM1 LYS 66 HE2 -0.05 -0.01 -0.00 -0.04 2.99 2.88 1iruM1 LYS 66 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.87 1iruM1 ILE 67 H -0.13 0.55 -0.25 -0.55 8.25 7.87 1iruM1 ILE 67 HA -0.05 -0.00 0.47 -0.75 4.18 3.84 1iruM1 ILE 67 HB -0.14 0.15 0.16 -0.04 1.89 2.03 1iruM1 ILE 67 HG12 -0.03 -0.07 -0.00 -0.04 1.49 1.35 1iruM1 ILE 67 HG13 -0.07 0.18 0.04 -0.04 1.21 1.31 1iruM1 ILE 67 HG23 -0.05 -0.03 -0.12 -0.04 0.93 0.70 1iruM1 ILE 67 HD13 -0.00 -0.03 -0.11 -0.04 0.88 0.70 1iruM1 ILE 68 H -0.14 0.67 -0.02 -0.55 8.25 8.21 1iruM1 ILE 68 HA -0.09 -0.03 0.32 -0.75 4.18 3.62 1iruM1 ILE 68 HB -0.11 0.14 0.10 -0.04 1.89 1.98 1iruM1 ILE 68 HG12 -0.17 -0.08 -0.05 -0.04 1.49 1.15 1iruM1 ILE 68 HG13 -0.18 0.31 0.02 -0.04 1.21 1.31 1iruM1 ILE 68 HG23 -0.10 -0.03 -0.14 -0.04 0.93 0.62 1iruM1 ILE 68 HD13 -0.20 -0.03 -0.15 -0.04 0.88 0.46 1iruM1 GLU 69 H -0.07 0.60 -0.14 -0.55 8.60 8.44 1iruM1 GLU 69 HA -0.01 -0.01 0.35 -0.75 4.29 3.87 1iruM1 GLU 69 HB2 -0.03 0.10 0.15 -0.04 2.09 2.26 1iruM1 GLU 69 HB3 0.01 -0.05 0.01 -0.04 1.99 1.92 1iruM1 GLU 69 HG2 0.08 -0.04 0.04 -0.04 2.34 2.38 1iruM1 GLU 69 HG3 -0.06 0.31 0.04 -0.04 2.34 2.59 1iruM1 ALA 70 H -0.03 0.55 -0.12 -0.55 8.40 8.25 1iruM1 ALA 70 HA -0.00 -0.02 0.46 -0.75 4.34 4.03 1iruM1 ALA 70 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 1iruM1 ARG 71 H -0.03 0.66 -0.11 -0.55 8.46 8.42 1iruM1 ARG 71 HA 0.01 -0.02 0.40 -0.75 4.34 3.98 1iruM1 ARG 71 HB2 -0.04 0.13 0.11 -0.04 1.90 2.07 1iruM1 ARG 71 HB3 -0.01 -0.08 0.01 -0.04 1.80 1.68 1iruM1 ARG 71 HG2 0.01 -0.05 0.00 -0.04 1.67 1.59 1iruM1 ARG 71 HG3 -0.02 0.12 0.02 -0.04 1.67 1.75 1iruM1 ARG 71 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 1iruM1 ARG 71 HD3 -0.02 -0.00 -0.07 -0.04 3.22 3.09 1iruM1 LEU 72 H -0.03 0.58 -0.27 -0.55 8.37 8.11 1iruM1 LEU 72 HA -0.04 -0.04 0.48 -0.75 4.35 4.00 1iruM1 LEU 72 HB2 -0.04 0.21 0.17 -0.04 1.64 1.94 1iruM1 LEU 72 HB3 -0.05 -0.11 0.04 -0.04 1.64 1.47 1iruM1 LEU 72 HG -0.06 0.26 -0.03 -0.04 1.64 1.76 1iruM1 LEU 72 HD13 -0.06 -0.02 -0.06 -0.04 0.93 0.75 1iruM1 LEU 72 HD23 -0.13 -0.06 -0.07 -0.04 0.89 0.59 1iruM1 LYS 73 H -0.03 0.51 -0.02 -0.55 8.42 8.33 1iruM1 LYS 73 HA -0.15 -0.01 0.40 -0.75 4.32 3.81 1iruM1 LYS 73 HB2 -0.01 0.21 0.23 -0.04 1.87 2.26 1iruM1 LYS 73 HB3 -0.08 -0.06 0.02 -0.04 1.79 1.64 1iruM1 LYS 73 HG2 -0.05 -0.05 0.07 -0.04 1.46 1.38 1iruM1 LYS 73 HG3 -0.01 0.10 0.06 -0.04 1.46 1.57 1iruM1 LYS 73 HD2 0.05 -0.00 0.01 -0.04 1.69 1.71 1iruM1 LYS 73 HD3 -0.01 -0.03 0.02 -0.04 1.68 1.62 1iruM1 LYS 73 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1iruM1 LYS 73 HE3 0.00 -0.00 -0.00 -0.04 2.99 2.95 1iruM1 MET 74 H 0.02 0.49 -0.20 -0.55 8.47 8.23 1iruM1 MET 74 HA 0.12 0.01 0.38 -0.75 4.52 4.28 1iruM1 MET 74 HB2 0.06 0.14 0.14 -0.04 2.15 2.44 1iruM1 MET 74 HB3 0.06 -0.04 0.00 -0.04 2.03 2.01 1iruM1 MET 74 HG2 0.07 -0.04 0.00 -0.04 2.63 2.62 1iruM1 MET 74 HG3 0.04 0.24 0.02 -0.04 2.56 2.83 1iruM1 MET 74 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 1iruM1 TYR 75 H 0.13 0.55 -0.12 -0.55 8.29 8.30 1iruM1 TYR 75 HA -0.01 -0.02 0.37 -0.75 4.56 4.15 1iruM1 TYR 75 HB2 -0.03 0.05 0.14 -0.04 3.06 3.18 1iruM1 TYR 75 HB3 -0.04 0.12 0.19 -0.04 2.98 3.21 1iruM1 TYR 75 HD2 -0.02 0.13 -0.21 -0.04 7.15 7.00 1iruM1 TYR 75 HE2 -0.01 0.03 -0.25 -0.04 6.85 6.58 1iruM1 LYS 76 H 0.07 0.58 -0.20 -0.55 8.42 8.31 1iruM1 LYS 76 HA 0.08 0.19 0.44 -0.75 4.32 4.27 1iruM1 LYS 76 HB2 -0.04 0.08 0.13 -0.04 1.87 2.00 1iruM1 LYS 76 HB3 -0.23 0.06 0.07 -0.04 1.79 1.65 1iruM1 LYS 76 HG2 -0.02 -0.03 -0.19 -0.04 1.46 1.18 1iruM1 LYS 76 HG3 0.03 0.03 -0.35 -0.04 1.46 1.13 1iruM1 LYS 76 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.52 1iruM1 LYS 76 HD3 -0.07 0.01 -0.07 -0.04 1.68 1.52 1iruM1 LYS 76 HE2 0.00 -0.10 -0.14 -0.04 2.99 2.71 1iruM1 LYS 76 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.86 1iruM1 HIS 77 H -0.20 0.59 -0.02 -0.55 8.41 8.24 1iruM1 HIS 77 HA -0.00 -0.01 0.39 -0.75 4.63 4.25 1iruM1 HIS 77 HB2 -0.00 0.09 0.14 -0.04 3.26 3.46 1iruM1 HIS 77 HB3 -0.01 -0.05 0.03 -0.04 3.20 3.13 1iruM1 HIS 77 HD2 0.01 -0.05 -0.10 -0.04 6.97 6.77 1iruM1 HIS 77 HE1 0.01 -0.04 -0.01 -0.04 7.75 7.66 1iruM1 SER 78 H 0.02 0.50 -0.28 -0.55 8.46 8.15 1iruM1 SER 78 HA -0.01 0.04 0.53 -0.75 4.49 4.29 1iruM1 SER 78 HB2 -0.01 0.09 0.09 -0.04 3.95 4.07 1iruM1 SER 78 HB3 -0.15 0.01 0.11 -0.04 3.93 3.86 1iruM1 ASN 79 H -0.21 0.71 0.12 -0.55 8.53 8.61 1iruM1 ASN 79 HA -0.12 0.22 1.04 -0.75 4.76 5.14 1iruM1 ASN 79 HB2 -0.52 0.02 0.04 -0.04 2.88 2.38 1iruM1 ASN 79 HB3 -0.21 -0.06 0.13 -0.04 2.79 2.61 1iruM1 ASN 79 HD21 -0.19 -0.04 -0.05 -0.04 7.03 6.71 1iruM1 ASN 79 HD22 -0.15 -0.01 0.01 -0.04 7.74 7.55 1iruM1 ASN 80 H -0.04 0.53 -0.06 -0.55 8.53 8.42 1iruM1 ASN 80 HA 0.01 0.09 0.35 -0.75 4.76 4.45 1iruM1 ASN 80 HB2 -0.01 0.20 0.03 -0.04 2.88 3.05 1iruM1 ASN 80 HB3 0.01 -0.10 0.19 -0.04 2.79 2.84 1iruM1 ASN 80 HD21 -0.01 -0.01 -0.11 -0.04 7.03 6.86 1iruM1 ASN 80 HD22 -0.02 0.03 -0.22 -0.04 7.74 7.49 1iruM1 LYS 81 H 0.02 0.15 -0.31 -0.55 8.42 7.73 1iruM1 LYS 81 HA 0.05 0.12 0.67 -0.75 4.32 4.40 1iruM1 LYS 81 HB2 0.07 -0.10 0.13 -0.04 1.87 1.93 1iruM1 LYS 81 HB3 0.04 0.10 -0.15 -0.04 1.79 1.74 1iruM1 LYS 81 HG2 0.15 -0.05 -0.18 -0.04 1.46 1.34 1iruM1 LYS 81 HG3 0.21 0.12 -0.16 -0.04 1.46 1.59 1iruM1 LYS 81 HD2 0.06 -0.03 -0.03 -0.04 1.69 1.64 1iruM1 LYS 81 HD3 0.03 0.13 -0.05 -0.04 1.68 1.75 1iruM1 LYS 81 HE2 0.06 -0.01 -0.02 -0.04 2.99 2.98 1iruM1 LYS 81 HE3 0.16 -0.03 -0.05 -0.04 2.99 3.03 1iruM1 ALA 82 H 0.05 0.10 0.10 -0.55 8.40 8.11 1iruM1 ALA 82 HA 0.05 0.16 0.65 -0.75 4.34 4.44 1iruM1 ALA 82 HB3 -0.01 -0.00 0.05 -0.04 1.41 1.41 1iruM1 MET 83 H -0.15 0.14 0.08 -0.55 8.47 7.99 1iruM1 MET 83 HA -0.46 0.11 0.53 -0.75 4.52 3.94 1iruM1 MET 83 HB2 -0.30 0.01 0.07 -0.04 2.15 1.88 1iruM1 MET 83 HB3 -0.34 -0.03 -0.18 -0.04 2.03 1.44 1iruM1 MET 83 HG2 -1.46 -0.01 -0.07 -0.04 2.63 1.05 1iruM1 MET 83 HG3 -1.50 0.06 -0.06 -0.04 2.56 1.02 1iruM1 MET 83 HE3 -0.22 -0.03 -0.34 -0.04 2.10 1.48 1iruM1 THR 84 H -0.13 0.15 0.15 -0.55 8.28 7.89 1iruM1 THR 84 HA -0.04 0.18 0.42 -0.75 4.39 4.19 1iruM1 THR 84 HB -0.00 -0.02 0.10 -0.04 4.32 4.36 1iruM1 THR 84 HG23 0.01 0.06 0.06 -0.04 1.22 1.31 1iruM1 THR 85 H -0.01 0.31 0.11 -0.55 8.28 8.14 1iruM1 THR 85 HA -0.04 0.07 0.22 -0.75 4.39 3.88 1iruM1 THR 85 HB 0.08 -0.04 -0.08 -0.04 4.32 4.23 1iruM1 THR 85 HG23 0.15 -0.00 -0.34 -0.04 1.22 0.99 1iruM1 GLY 86 H -0.00 0.04 -0.38 -0.55 8.43 7.54 1iruM1 GLY 86 HA2 -0.25 0.12 0.32 -0.51 4.01 3.69 1iruM1 GLY 86 HA3 0.00 0.05 0.20 -0.51 4.01 3.75 1iruM1 ALA 87 H -0.08 0.20 -0.17 -0.55 8.40 7.80 1iruM1 ALA 87 HA -0.06 0.09 0.47 -0.75 4.34 4.09 1iruM1 ALA 87 HB3 -0.11 0.02 0.05 -0.04 1.41 1.32 1iruM1 ILE 88 H -0.16 0.49 -0.28 -0.55 8.25 7.76 1iruM1 ILE 88 HA -0.17 0.05 0.32 -0.75 4.18 3.63 1iruM1 ILE 88 HB -0.13 0.10 -0.05 -0.04 1.89 1.78 1iruM1 ILE 88 HG12 -0.17 0.00 -0.12 -0.04 1.49 1.17 1iruM1 ILE 88 HG13 -0.17 0.03 -0.33 -0.04 1.21 0.70 1iruM1 ILE 88 HG23 -0.13 -0.00 -0.25 -0.04 0.93 0.51 1iruM1 ILE 88 HD13 -0.09 -0.00 -0.19 -0.04 0.88 0.55 1iruM1 ALA 89 H -0.24 0.42 -0.36 -0.55 8.40 7.67 1iruM1 ALA 89 HA -0.07 0.02 0.28 -0.75 4.34 3.82 1iruM1 ALA 89 HB3 -0.56 0.04 -0.02 -0.04 1.41 0.83 1iruM1 ALA 90 H -0.17 0.38 -0.26 -0.55 8.40 7.81 1iruM1 ALA 90 HA -0.15 0.04 0.34 -0.75 4.34 3.82 1iruM1 ALA 90 HB3 -0.00 0.02 0.09 -0.04 1.41 1.47 1iruM1 MET 91 H -0.12 0.59 -0.23 -0.55 8.47 8.16 1iruM1 MET 91 HA -0.05 0.02 0.40 -0.75 4.52 4.13 1iruM1 MET 91 HB2 -0.07 0.03 0.07 -0.04 2.15 2.13 1iruM1 MET 91 HB3 -0.12 0.09 0.14 -0.04 2.03 2.10 1iruM1 MET 91 HG2 -0.07 -0.04 -0.25 -0.04 2.63 2.23 1iruM1 MET 91 HG3 -0.03 -0.01 -0.02 -0.04 2.56 2.45 1iruM1 MET 91 HE3 -0.11 0.00 -0.07 -0.04 2.10 1.88 1iruM1 LEU 92 H -0.20 0.75 -0.05 -0.55 8.37 8.32 1iruM1 LEU 92 HA -0.21 -0.04 0.26 -0.75 4.35 3.61 1iruM1 LEU 92 HB2 -0.36 0.00 0.02 -0.04 1.64 1.25 1iruM1 LEU 92 HB3 -0.53 0.13 0.01 -0.04 1.64 1.21 1iruM1 LEU 92 HG -0.77 0.02 -0.28 -0.04 1.64 0.57 1iruM1 LEU 92 HD13 -0.34 -0.02 -0.03 -0.04 0.93 0.50 1iruM1 LEU 92 HD23 -1.09 -0.01 -0.17 -0.04 0.89 -0.43 1iruM1 SER 93 H -0.18 0.36 -0.74 -0.55 8.46 7.35 1iruM1 SER 93 HA 0.05 -0.02 0.42 -0.75 4.49 4.19 1iruM1 SER 93 HB2 -0.37 0.04 0.11 -0.04 3.95 3.69 1iruM1 SER 93 HB3 -0.03 0.16 0.15 -0.04 3.93 4.17 1iruM1 THR 94 H -0.02 0.43 0.01 -0.55 8.28 8.15 1iruM1 THR 94 HA 0.09 0.05 0.48 -0.75 4.39 4.26 1iruM1 THR 94 HB 0.05 -0.04 0.04 -0.04 4.32 4.32 1iruM1 THR 94 HG23 0.02 0.04 0.06 -0.04 1.22 1.30 1iruM1 ILE 95 H -0.03 0.50 -0.20 -0.55 8.25 7.97 1iruM1 ILE 95 HA 0.04 0.02 0.36 -0.75 4.18 3.85 1iruM1 ILE 95 HB -0.10 0.08 0.05 -0.04 1.89 1.88 1iruM1 ILE 95 HG12 -0.02 -0.02 -0.06 -0.04 1.49 1.35 1iruM1 ILE 95 HG13 -0.04 0.11 -0.11 -0.04 1.21 1.12 1iruM1 ILE 95 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1iruM1 ILE 95 HD13 -0.09 -0.02 -0.16 -0.04 0.88 0.57 1iruM1 LEU 96 H -0.00 0.57 -0.22 -0.55 8.37 8.17 1iruM1 LEU 96 HA 0.20 0.00 0.43 -0.75 4.35 4.23 1iruM1 LEU 96 HB2 0.08 0.11 -0.06 -0.04 1.64 1.73 1iruM1 LEU 96 HB3 0.09 0.01 -0.10 -0.04 1.64 1.59 1iruM1 LEU 96 HG -0.14 0.15 0.05 -0.04 1.64 1.65 1iruM1 LEU 96 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.66 1iruM1 LEU 96 HD23 -0.06 0.02 0.01 -0.04 0.89 0.81 1iruM1 TYR 97 H 0.18 0.38 -0.35 -0.55 8.29 7.95 1iruM1 TYR 97 HA -0.02 0.08 0.42 -0.75 4.56 4.28 1iruM1 TYR 97 HB2 0.02 0.16 0.15 -0.04 3.06 3.35 1iruM1 TYR 97 HB3 0.01 -0.00 0.04 -0.04 2.98 2.99 1iruM1 TYR 97 HD2 -0.00 0.19 0.04 -0.04 7.15 7.34 1iruM1 TYR 97 HE2 -0.02 -0.04 0.02 -0.04 6.85 6.78 1iruM1 SER 98 H 0.08 0.45 -0.34 -0.55 8.46 8.11 1iruM1 SER 98 HA 0.02 0.01 0.45 -0.75 4.49 4.22 1iruM1 SER 98 HB2 0.03 -0.08 0.09 -0.04 3.95 3.95 1iruM1 SER 98 HB3 0.06 -0.00 0.10 -0.04 3.93 4.05 1iruM1 ARG 99 H -0.08 0.41 -0.53 -0.55 8.46 7.70 1iruM1 ARG 99 HA -0.12 0.13 0.67 -0.75 4.34 4.27 1iruM1 ARG 99 HB2 -0.29 0.09 0.05 -0.04 1.90 1.72 1iruM1 ARG 99 HB3 -0.35 0.15 -0.09 -0.04 1.80 1.47 1iruM1 ARG 99 HG2 -0.32 -0.02 -0.15 -0.04 1.67 1.14 1iruM1 ARG 99 HG3 -1.43 -0.06 -0.03 -0.04 1.67 0.10 1iruM1 ARG 99 HD2 -0.31 0.13 0.03 -0.04 3.22 3.03 1iruM1 ARG 99 HD3 -0.18 -0.01 -0.08 -0.04 3.22 2.91 1iruM1 ARG 100 H -0.38 0.53 -0.49 -0.55 8.46 7.56 1iruM1 ARG 100 HA -0.45 0.02 0.32 -0.75 4.34 3.48 1iruM1 ARG 100 HB2 -1.46 0.14 0.20 -0.04 1.90 0.74 1iruM1 ARG 100 HB3 -1.00 -0.03 0.07 -0.04 1.80 0.80 1iruM1 ARG 100 HG2 -0.99 -0.03 -0.00 -0.04 1.67 0.60 1iruM1 ARG 100 HG3 -1.57 -0.02 -0.24 -0.04 1.67 -0.19 1iruM1 ARG 100 HD2 -0.42 -0.01 0.16 -0.04 3.22 2.91 1iruM1 ARG 100 HD3 -0.58 0.04 0.09 -0.04 3.22 2.73 1iruM1 PHE 101 H -0.14 0.12 -0.43 -0.55 8.34 7.34 1iruM1 PHE 101 HA -0.02 0.22 0.93 -0.75 4.62 5.00 1iruM1 PHE 101 HB2 -0.01 0.01 0.01 -0.04 3.15 3.12 1iruM1 PHE 101 HB3 -0.02 -0.01 0.15 -0.04 3.06 3.14 1iruM1 PHE 101 HD2 -0.03 0.03 -0.02 -0.04 7.28 7.22 1iruM1 PHE 101 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.29 1iruM1 PHE 101 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.25 1iruM1 PHE 102 H 0.06 0.54 -0.47 -0.55 8.34 7.92 1iruM1 PHE 102 HA 0.03 0.03 0.42 -0.75 4.62 4.35 1iruM1 PHE 102 HB2 0.00 0.05 -0.08 -0.04 3.15 3.08 1iruM1 PHE 102 HB3 -0.06 -0.05 0.10 -0.04 3.06 3.00 1iruM1 PHE 102 HD2 0.00 0.02 -0.01 -0.04 7.28 7.25 1iruM1 PHE 102 HE2 -0.27 -0.04 -0.01 -0.04 7.38 7.02 1iruM1 PHE 102 HZ -0.20 -0.03 0.02 -0.04 7.32 7.06 1iruM1 PRO 103 HA -0.08 0.12 0.35 -0.51 4.44 4.31 1iruM1 PRO 103 HB2 0.03 -0.11 -0.16 -0.04 2.28 2.01 1iruM1 PRO 103 HB3 -0.01 0.01 -0.07 -0.04 2.02 1.92 1iruM1 PRO 103 HG2 -0.01 -0.05 -0.01 -0.04 2.03 1.93 1iruM1 PRO 103 HG3 -0.05 0.20 0.02 -0.04 2.03 2.16 1iruM1 PRO 103 HD2 0.25 0.02 -0.00 -0.04 3.68 3.91 1iruM1 PRO 103 HD3 0.13 0.13 -0.23 -0.04 3.65 3.63 1iruM1 TYR 104 H 0.08 0.29 0.18 -0.55 8.29 8.29 1iruM1 TYR 104 HA 0.07 0.07 0.66 -0.75 4.56 4.61 1iruM1 TYR 104 HB2 -0.04 0.12 0.25 -0.04 3.06 3.35 1iruM1 TYR 104 HB3 -0.02 -0.09 -0.04 -0.04 2.98 2.79 1iruM1 TYR 104 HD2 -0.06 -0.00 0.06 -0.04 7.15 7.11 1iruM1 TYR 104 HE2 -0.08 0.07 -0.06 -0.04 6.85 6.74 1iruM1 TYR 105 H 0.53 0.18 0.06 -0.55 8.29 8.52 1iruM1 TYR 105 HA -0.12 0.08 0.51 -0.75 4.56 4.28 1iruM1 TYR 105 HB2 -0.46 0.10 0.09 -0.04 3.06 2.75 1iruM1 TYR 105 HB3 0.24 -0.08 0.29 -0.04 2.98 3.39 1iruM1 TYR 105 HD2 -0.06 0.03 0.02 -0.04 7.15 7.10 1iruM1 TYR 105 HE2 0.26 -0.01 -0.11 -0.04 6.85 6.95 1iruM1 VAL 106 H -0.09 0.46 0.32 -0.55 8.24 8.38 1iruM1 VAL 106 HA -0.15 0.20 0.93 -0.75 4.13 4.36 1iruM1 VAL 106 HB -0.04 0.10 -0.20 -0.04 2.12 1.95 1iruM1 VAL 106 HG13 -0.11 -0.03 -0.38 -0.04 0.97 0.42 1iruM1 VAL 106 HG23 -0.05 -0.02 -0.45 -0.04 0.95 0.39 1iruM1 TYR 107 H 0.09 0.62 0.26 -0.55 8.29 8.71 1iruM1 TYR 107 HA 0.08 0.24 0.89 -0.75 4.56 5.02 1iruM1 TYR 107 HB2 0.03 -0.09 0.15 -0.04 3.06 3.11 1iruM1 TYR 107 HB3 0.07 0.05 0.09 -0.04 2.98 3.15 1iruM1 TYR 107 HD2 0.03 0.09 0.00 -0.04 7.15 7.23 1iruM1 TYR 107 HE2 0.15 -0.01 -0.01 -0.04 6.85 6.94 1iruM1 ASN 108 H 0.13 0.23 -0.00 -0.55 8.53 8.34 1iruM1 ASN 108 HA 0.06 0.33 1.10 -0.75 4.76 5.50 1iruM1 ASN 108 HB2 -0.17 -0.03 -0.08 -0.04 2.88 2.57 1iruM1 ASN 108 HB3 -0.10 0.01 -0.11 -0.04 2.79 2.55 1iruM1 ASN 108 HD21 -0.17 -0.02 -0.19 -0.04 7.03 6.61 1iruM1 ASN 108 HD22 -0.10 0.09 -0.17 -0.04 7.74 7.52 1iruM1 ILE 109 H 0.11 0.62 0.32 -0.55 8.25 8.74 1iruM1 ILE 109 HA 0.27 0.28 1.01 -0.75 4.18 4.99 1iruM1 ILE 109 HB 0.12 -0.04 0.00 -0.04 1.89 1.93 1iruM1 ILE 109 HG12 0.15 0.04 -0.11 -0.04 1.49 1.52 1iruM1 ILE 109 HG13 0.15 -0.05 -0.59 -0.04 1.21 0.68 1iruM1 ILE 109 HG23 0.11 0.00 -0.28 -0.04 0.93 0.72 1iruM1 ILE 109 HD13 0.10 0.00 -0.33 -0.04 0.88 0.61 1iruM1 ILE 110 H 0.32 0.69 0.30 -0.55 8.25 9.01 1iruM1 ILE 110 HA 0.12 0.24 1.06 -0.75 4.18 4.85 1iruM1 ILE 110 HB 0.37 -0.04 0.10 -0.04 1.89 2.28 1iruM1 ILE 110 HG12 0.03 0.03 -0.13 -0.04 1.49 1.38 1iruM1 ILE 110 HG13 0.17 -0.02 -0.23 -0.04 1.21 1.09 1iruM1 ILE 110 HG23 0.12 -0.01 -0.27 -0.04 0.93 0.73 1iruM1 ILE 110 HD13 -0.00 -0.01 -0.22 -0.04 0.88 0.61 1iruM1 GLY 111 H 0.08 0.97 0.39 -0.55 8.43 9.32 1iruM1 GLY 111 HA2 0.07 0.29 1.10 -0.51 4.01 4.97 1iruM1 GLY 111 HA3 0.06 -0.01 0.25 -0.51 4.01 3.80 1iruM1 GLY 112 H 0.05 0.80 0.34 -0.55 8.43 9.08 1iruM1 GLY 112 HA2 0.03 0.03 0.38 -0.51 4.01 3.94 1iruM1 GLY 112 HA3 0.05 0.09 0.50 -0.51 4.01 4.14 1iruM1 LEU 113 H 0.03 0.51 0.28 -0.55 8.37 8.64 1iruM1 LEU 113 HA 0.01 0.34 0.99 -0.75 4.35 4.94 1iruM1 LEU 113 HB2 0.02 -0.08 0.04 -0.04 1.64 1.57 1iruM1 LEU 113 HB3 0.02 0.10 -0.14 -0.04 1.64 1.58 1iruM1 LEU 113 HG 0.02 -0.14 -0.34 -0.04 1.64 1.14 1iruM1 LEU 113 HD13 0.03 -0.04 -0.25 -0.04 0.93 0.63 1iruM1 LEU 113 HD23 0.01 0.10 -0.37 -0.04 0.89 0.60 1iruM1 ASP 114 H 0.02 0.54 0.03 -0.55 8.40 8.44 1iruM1 ASP 114 HA 0.05 0.00 0.55 -0.75 4.63 4.48 1iruM1 ASP 114 HB2 0.04 -0.10 0.12 -0.04 2.71 2.73 1iruM1 ASP 114 HB3 0.05 0.08 -0.04 -0.04 2.70 2.75 1iruM1 GLU 115 H 0.03 0.11 0.14 -0.55 8.60 8.34 1iruM1 GLU 115 HA 0.02 0.15 0.39 -0.75 4.29 4.08 1iruM1 GLU 115 HB2 0.02 -0.03 0.13 -0.04 2.09 2.17 1iruM1 GLU 115 HB3 0.02 0.10 0.05 -0.04 1.99 2.11 1iruM1 GLU 115 HG2 0.02 -0.14 0.10 -0.04 2.34 2.27 1iruM1 GLU 115 HG3 0.02 0.06 0.05 -0.04 2.34 2.44 1iruM1 GLU 116 H 0.02 -0.01 -0.33 -0.55 8.60 7.74 1iruM1 GLU 116 HA 0.01 0.16 0.45 -0.75 4.29 4.16 1iruM1 GLU 116 HB2 0.01 -0.00 0.07 -0.04 2.09 2.12 1iruM1 GLU 116 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 1iruM1 GLU 116 HG2 0.01 0.01 0.11 -0.04 2.34 2.43 1iruM1 GLU 116 HG3 0.01 0.04 0.12 -0.04 2.34 2.47 1iruM1 GLY 117 H 0.01 0.51 -0.66 -0.55 8.43 7.75 1iruM1 GLY 117 HA2 0.02 0.03 0.28 -0.51 4.01 3.82 1iruM1 GLY 117 HA3 0.02 0.10 0.54 -0.51 4.01 4.16 1iruM1 LYS 118 H 0.00 -0.07 -0.47 -0.55 8.42 7.33 1iruM1 LYS 118 HA -0.01 0.31 0.74 -0.75 4.32 4.61 1iruM1 LYS 118 HB2 -0.01 -0.18 0.03 -0.04 1.87 1.67 1iruM1 LYS 118 HB3 -0.03 0.09 0.18 -0.04 1.79 1.99 1iruM1 LYS 118 HG2 0.00 0.18 0.13 -0.04 1.46 1.73 1iruM1 LYS 118 HG3 0.00 -0.02 -0.00 -0.04 1.46 1.40 1iruM1 LYS 118 HD2 -0.01 -0.07 0.03 -0.04 1.69 1.60 1iruM1 LYS 118 HD3 -0.02 0.02 0.07 -0.04 1.68 1.72 1iruM1 LYS 118 HE2 0.00 -0.03 0.03 -0.04 2.99 2.96 1iruM1 LYS 118 HE3 0.01 -0.02 0.06 -0.04 2.99 2.99 1iruM1 GLY 119 H -0.08 0.42 0.19 -0.55 8.43 8.41 1iruM1 GLY 119 HA2 -0.06 0.15 0.57 -0.51 4.01 4.16 1iruM1 GLY 119 HA3 -0.18 0.10 0.33 -0.51 4.01 3.76 1iruM1 ALA 120 H -0.04 0.82 0.43 -0.55 8.40 9.06 1iruM1 ALA 120 HA -0.13 0.16 0.76 -0.75 4.34 4.38 1iruM1 ALA 120 HB3 -0.00 -0.03 -0.24 -0.04 1.41 1.09 1iruM1 VAL 121 H -0.26 0.28 0.19 -0.55 8.24 7.89 1iruM1 VAL 121 HA 0.02 0.40 1.00 -0.75 4.13 4.80 1iruM1 VAL 121 HB -0.11 0.21 -0.14 -0.04 2.12 2.04 1iruM1 VAL 121 HG13 -0.03 -0.04 -0.40 -0.04 0.97 0.46 1iruM1 VAL 121 HG23 -0.00 -0.00 -0.39 -0.04 0.95 0.51 1iruM1 TYR 122 H 0.20 0.65 0.30 -0.55 8.29 8.90 1iruM1 TYR 122 HA -0.07 0.32 1.17 -0.75 4.56 5.22 1iruM1 TYR 122 HB2 0.12 -0.10 0.06 -0.04 3.06 3.10 1iruM1 TYR 122 HB3 -0.22 0.09 -0.06 -0.04 2.98 2.75 1iruM1 TYR 122 HD2 0.10 0.05 -0.31 -0.04 7.15 6.94 1iruM1 TYR 122 HE2 0.05 -0.03 -0.25 -0.04 6.85 6.58 1iruM1 SER 123 H -0.10 0.41 0.26 -0.55 8.46 8.49 1iruM1 SER 123 HA 0.13 0.23 1.03 -0.75 4.49 5.12 1iruM1 SER 123 HB2 0.06 0.06 -0.01 -0.04 3.95 4.01 1iruM1 SER 123 HB3 0.01 -0.06 -0.12 -0.04 3.93 3.72 1iruM1 PHE 124 H 0.34 0.51 0.31 -0.55 8.34 8.94 1iruM1 PHE 124 HA 0.15 0.38 1.07 -0.75 4.62 5.47 1iruM1 PHE 124 HB2 0.04 -0.14 -0.01 -0.04 3.15 3.00 1iruM1 PHE 124 HB3 0.05 0.06 -0.00 -0.04 3.06 3.13 1iruM1 PHE 124 HD2 0.01 0.16 -0.26 -0.04 7.28 7.15 1iruM1 PHE 124 HE2 -0.34 0.06 -0.18 -0.04 7.38 6.88 1iruM1 PHE 124 HZ -0.29 -0.12 -0.11 -0.04 7.32 6.77 1iruM1 ASP 125 H 0.23 0.37 0.26 -0.55 8.40 8.70 1iruM1 ASP 125 HA 0.20 0.17 0.88 -0.75 4.63 5.12 1iruM1 ASP 125 HB2 0.12 0.03 0.18 -0.04 2.71 3.01 1iruM1 ASP 125 HB3 0.13 0.04 0.07 -0.04 2.70 2.90 1iruM1 PRO 126 HA -0.05 0.21 0.58 -0.51 4.44 4.67 1iruM1 PRO 126 HB2 -0.03 0.07 0.10 -0.04 2.28 2.38 1iruM1 PRO 126 HB3 -0.19 -0.17 0.33 -0.04 2.02 1.94 1iruM1 PRO 126 HG2 -0.02 0.01 0.09 -0.04 2.03 2.07 1iruM1 PRO 126 HG3 -0.10 0.01 0.10 -0.04 2.03 1.99 1iruM1 PRO 126 HD2 0.04 0.04 0.26 -0.04 3.68 3.97 1iruM1 PRO 126 HD3 -0.42 0.12 0.22 -0.04 3.65 3.52 1iruM1 VAL 127 H 0.06 -0.02 -0.35 -0.55 8.24 7.38 1iruM1 VAL 127 HA 0.05 0.42 1.11 -0.75 4.13 4.95 1iruM1 VAL 127 HB -0.00 0.04 0.15 -0.04 2.12 2.27 1iruM1 VAL 127 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.80 1iruM1 VAL 127 HG23 0.09 -0.03 -0.04 -0.04 0.95 0.92 1iruM1 GLY 128 H 0.15 0.52 -0.14 -0.55 8.43 8.42 1iruM1 GLY 128 HA2 0.23 0.01 0.30 -0.51 4.01 4.04 1iruM1 GLY 128 HA3 0.20 0.30 0.62 -0.51 4.01 4.62 1iruM1 SER 129 H 0.17 -0.01 -0.15 -0.55 8.46 7.93 1iruM1 SER 129 HA 0.15 0.10 0.58 -0.75 4.49 4.57 1iruM1 SER 129 HB2 0.09 0.03 0.08 -0.04 3.95 4.11 1iruM1 SER 129 HB3 0.10 -0.11 0.12 -0.04 3.93 4.00 1iruM1 TYR 130 H 0.06 0.21 0.28 -0.55 8.29 8.29 1iruM1 TYR 130 HA -0.18 0.20 0.78 -0.75 4.56 4.61 1iruM1 TYR 130 HB2 -0.99 0.09 0.09 -0.04 3.06 2.21 1iruM1 TYR 130 HB3 -0.38 -0.02 -0.33 -0.04 2.98 2.21 1iruM1 TYR 130 HD2 -0.06 0.09 -0.05 -0.04 7.15 7.09 1iruM1 TYR 130 HE2 -0.01 -0.04 -0.10 -0.04 6.85 6.66 1iruM1 GLN 131 H -0.13 0.46 0.35 -0.55 8.47 8.60 1iruM1 GLN 131 HA -0.32 0.07 0.50 -0.75 4.36 3.86 1iruM1 GLN 131 HB2 -0.16 -0.04 0.21 -0.04 2.15 2.12 1iruM1 GLN 131 HB3 -0.18 0.10 -0.09 -0.04 2.02 1.80 1iruM1 GLN 131 HG2 -0.12 -0.07 -0.15 -0.04 2.40 2.03 1iruM1 GLN 131 HG3 -0.14 0.10 -0.37 -0.04 2.39 1.94 1iruM1 GLN 131 HE21 -0.09 -0.01 -0.05 -0.04 6.97 6.78 1iruM1 GLN 131 HE22 -0.10 -0.04 -0.10 -0.04 7.69 7.41 1iruM1 ARG 132 H -0.17 0.15 0.22 -0.55 8.46 8.11 1iruM1 ARG 132 HA -0.50 0.34 1.08 -0.75 4.34 4.50 1iruM1 ARG 132 HB2 -0.50 -0.07 0.04 -0.04 1.90 1.33 1iruM1 ARG 132 HB3 -0.25 -0.03 0.11 -0.04 1.80 1.59 1iruM1 ARG 132 HG2 -0.34 0.09 0.05 -0.04 1.67 1.42 1iruM1 ARG 132 HG3 -0.87 0.05 0.11 -0.04 1.67 0.92 1iruM1 ARG 132 HD2 -0.34 -0.07 -0.04 -0.04 3.22 2.73 1iruM1 ARG 132 HD3 -0.19 -0.00 -0.02 -0.04 3.22 2.97 1iruM1 ASP 133 H -0.27 0.66 0.31 -0.55 8.40 8.55 1iruM1 ASP 133 HA -0.21 0.16 0.74 -0.75 4.63 4.56 1iruM1 ASP 133 HB2 -0.18 -0.03 -0.27 -0.04 2.71 2.19 1iruM1 ASP 133 HB3 -0.32 -0.03 0.07 -0.04 2.70 2.38 1iruM1 SER 134 H -0.33 0.16 0.19 -0.55 8.46 7.93 1iruM1 SER 134 HA -0.09 0.14 0.65 -0.75 4.49 4.44 1iruM1 SER 134 HB2 -0.14 -0.00 0.12 -0.04 3.95 3.88 1iruM1 SER 134 HB3 0.08 0.05 0.12 -0.04 3.93 4.14 1iruM1 PHE 135 H -0.59 0.18 0.12 -0.55 8.34 7.51 1iruM1 PHE 135 HA -0.03 0.34 0.74 -0.75 4.62 4.91 1iruM1 PHE 135 HB2 -0.02 0.01 0.05 -0.04 3.15 3.15 1iruM1 PHE 135 HB3 -0.04 0.02 -0.10 -0.04 3.06 2.90 1iruM1 PHE 135 HD2 -0.05 0.01 -0.31 -0.04 7.28 6.89 1iruM1 PHE 135 HE2 -0.07 0.04 -0.17 -0.04 7.38 7.15 1iruM1 PHE 135 HZ -0.07 0.03 -0.16 -0.04 7.32 7.08 1iruM1 LYS 136 H 0.14 0.62 0.32 -0.55 8.42 8.94 1iruM1 LYS 136 HA 0.10 0.05 0.46 -0.75 4.32 4.17 1iruM1 LYS 136 HB2 -0.09 0.09 -0.18 -0.04 1.87 1.65 1iruM1 LYS 136 HB3 0.01 -0.02 -0.18 -0.04 1.79 1.56 1iruM1 LYS 136 HG2 0.03 -0.00 -0.19 -0.04 1.46 1.26 1iruM1 LYS 136 HG3 0.03 -0.11 0.12 -0.04 1.46 1.46 1iruM1 LYS 136 HD2 -0.05 -0.03 -0.09 -0.04 1.69 1.49 1iruM1 LYS 136 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.62 1iruM1 LYS 136 HE2 -0.04 -0.03 0.06 -0.04 2.99 2.94 1iruM1 LYS 136 HE3 -0.15 0.13 0.14 -0.04 2.99 3.08 1iruM1 ALA 137 H 0.07 0.25 0.20 -0.55 8.40 8.38 1iruM1 ALA 137 HA 0.09 0.41 1.13 -0.75 4.34 5.22 1iruM1 ALA 137 HB3 0.06 -0.03 -0.01 -0.04 1.41 1.39 1iruM1 GLY 138 H 0.06 0.68 0.41 -0.55 8.43 9.03 1iruM1 GLY 138 HA2 -0.04 0.16 0.84 -0.51 4.01 4.47 1iruM1 GLY 138 HA3 0.04 0.09 0.30 -0.51 4.01 3.93 1iruM1 GLY 139 H -0.25 0.20 0.18 -0.55 8.43 8.02 1iruM1 GLY 139 HA2 -0.07 0.11 0.33 -0.51 4.01 3.86 1iruM1 GLY 139 HA3 -0.02 0.22 1.05 -0.51 4.01 4.75 1iruM1 SER 140 H 0.03 0.29 -0.02 -0.55 8.46 8.21 1iruM1 SER 140 HA 0.02 0.16 0.39 -0.75 4.49 4.30 1iruM1 SER 140 HB2 0.18 0.04 -0.05 -0.04 3.95 4.08 1iruM1 SER 140 HB3 0.21 0.08 0.08 -0.04 3.93 4.26 1iruM1 ALA 141 H -0.03 0.10 -0.13 -0.55 8.40 7.79 1iruM1 ALA 141 HA -0.04 0.17 0.38 -0.75 4.34 4.10 1iruM1 ALA 141 HB3 -0.17 0.02 0.02 -0.04 1.41 1.24 1iruM1 SER 142 H -0.05 0.20 -1.10 -0.55 8.46 6.95 1iruM1 SER 142 HA -0.04 -0.04 0.06 -0.75 4.49 3.72 1iruM1 SER 142 HB2 -0.08 0.08 -0.09 -0.04 3.95 3.81 1iruM1 SER 142 HB3 -0.07 0.01 0.04 -0.04 3.93 3.88 1iruM1 ALA 143 H -0.03 0.24 -0.21 -0.55 8.40 7.86 1iruM1 ALA 143 HA -0.01 0.08 0.46 -0.75 4.34 4.11 1iruM1 ALA 143 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 1iruM1 MET 144 H -0.04 0.65 -0.40 -0.55 8.47 8.13 1iruM1 MET 144 HA -0.02 0.14 0.70 -0.75 4.52 4.59 1iruM1 MET 144 HB2 -0.06 0.02 0.20 -0.04 2.15 2.27 1iruM1 MET 144 HB3 -0.05 -0.02 -0.03 -0.04 2.03 1.88 1iruM1 MET 144 HG2 -0.02 0.05 -0.02 -0.04 2.63 2.60 1iruM1 MET 144 HG3 -0.02 -0.03 -0.09 -0.04 2.56 2.37 1iruM1 MET 144 HE3 0.00 0.02 -0.22 -0.04 2.10 1.86 1iruM1 LEU 145 H -0.06 0.42 -0.02 -0.55 8.37 8.16 1iruM1 LEU 145 HA -0.05 0.06 0.39 -0.75 4.35 4.01 1iruM1 LEU 145 HB2 -0.02 0.01 -0.03 -0.04 1.64 1.56 1iruM1 LEU 145 HB3 -0.02 -0.04 -0.10 -0.04 1.64 1.44 1iruM1 LEU 145 HG -0.15 0.08 -0.27 -0.04 1.64 1.26 1iruM1 LEU 145 HD13 -0.26 -0.01 -0.22 -0.04 0.93 0.39 1iruM1 LEU 145 HD23 -0.27 -0.04 -0.23 -0.04 0.89 0.30 1iruM1 GLN 146 H 0.00 0.43 -0.03 -0.55 8.47 8.33 1iruM1 GLN 146 HA 0.07 -0.06 0.24 -0.75 4.36 3.85 1iruM1 GLN 146 HB2 0.02 0.12 0.10 -0.04 2.15 2.34 1iruM1 GLN 146 HB3 0.06 -0.03 -0.05 -0.04 2.02 1.97 1iruM1 GLN 146 HG2 0.04 0.07 0.12 -0.04 2.40 2.59 1iruM1 GLN 146 HG3 0.03 0.03 0.02 -0.04 2.39 2.43 1iruM1 GLN 146 HE21 0.16 0.05 -0.02 -0.04 6.97 7.13 1iruM1 GLN 146 HE22 0.12 0.03 -0.03 -0.04 7.69 7.77 1iruM1 PRO 147 HA 0.01 -0.01 0.37 -0.51 4.44 4.30 1iruM1 PRO 147 HB2 -0.01 0.08 0.01 -0.04 2.28 2.31 1iruM1 PRO 147 HB3 -0.00 0.01 0.04 -0.04 2.02 2.03 1iruM1 PRO 147 HG2 -0.01 0.18 0.06 -0.04 2.03 2.22 1iruM1 PRO 147 HG3 0.00 -0.03 0.06 -0.04 2.03 2.02 1iruM1 PRO 147 HD2 -0.01 0.27 -0.57 -0.04 3.68 3.32 1iruM1 PRO 147 HD3 0.00 0.04 -0.04 -0.04 3.65 3.61 1iruM1 LEU 148 H -0.03 0.38 -0.25 -0.55 8.37 7.92 1iruM1 LEU 148 HA -0.05 0.05 0.45 -0.75 4.35 4.05 1iruM1 LEU 148 HB2 -0.03 0.04 0.10 -0.04 1.64 1.72 1iruM1 LEU 148 HB3 -0.05 0.10 0.09 -0.04 1.64 1.74 1iruM1 LEU 148 HG -0.07 -0.08 -0.10 -0.04 1.64 1.36 1iruM1 LEU 148 HD13 -0.03 0.00 0.07 -0.04 0.93 0.93 1iruM1 LEU 148 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.80 1iruM1 LEU 149 H -0.10 0.55 -0.11 -0.55 8.37 8.17 1iruM1 LEU 149 HA -0.34 -0.02 0.56 -0.75 4.35 3.80 1iruM1 LEU 149 HB2 -0.27 0.14 0.05 -0.04 1.64 1.52 1iruM1 LEU 149 HB3 -1.10 -0.06 -0.05 -0.04 1.64 0.38 1iruM1 LEU 149 HG -0.10 0.16 -0.11 -0.04 1.64 1.55 1iruM1 LEU 149 HD13 -0.02 -0.02 -0.19 -0.04 0.93 0.65 1iruM1 LEU 149 HD23 -0.18 -0.01 -0.15 -0.04 0.89 0.51 1iruM1 ASP 150 H -0.06 0.52 -0.09 -0.55 8.40 8.22 1iruM1 ASP 150 HA 0.14 0.02 0.32 -0.75 4.63 4.36 1iruM1 ASP 150 HB2 0.01 0.15 0.05 -0.04 2.71 2.88 1iruM1 ASP 150 HB3 0.05 -0.02 -0.03 -0.04 2.70 2.66 1iruM1 ASN 151 H -0.09 0.33 -0.42 -0.55 8.53 7.81 1iruM1 ASN 151 HA -0.05 0.10 0.54 -0.75 4.76 4.60 1iruM1 ASN 151 HB2 -0.03 0.04 0.07 -0.04 2.88 2.92 1iruM1 ASN 151 HB3 -0.06 0.05 0.18 -0.04 2.79 2.92 1iruM1 ASN 151 HD21 0.02 -0.05 -0.09 -0.04 7.03 6.86 1iruM1 ASN 151 HD22 0.00 0.34 0.07 -0.04 7.74 8.11 1iruM1 GLN 152 H -0.15 0.66 0.14 -0.55 8.47 8.57 1iruM1 GLN 152 HA -0.12 0.09 0.50 -0.75 4.36 4.08 1iruM1 GLN 152 HB2 -0.17 0.02 0.17 -0.04 2.15 2.13 1iruM1 GLN 152 HB3 -0.12 -0.05 -0.00 -0.04 2.02 1.82 1iruM1 GLN 152 HG2 -0.07 0.13 0.13 -0.04 2.40 2.55 1iruM1 GLN 152 HG3 -0.05 -0.06 0.03 -0.04 2.39 2.27 1iruM1 GLN 152 HE21 0.03 0.01 -0.01 -0.04 6.97 6.95 1iruM1 GLN 152 HE22 -0.01 -0.02 0.04 -0.04 7.69 7.66 1iruM1 VAL 153 H -0.42 0.44 0.07 -0.55 8.24 7.78 1iruM1 VAL 153 HA -0.49 0.16 0.75 -0.75 4.13 3.79 1iruM1 VAL 153 HB -0.85 0.10 0.03 -0.04 2.12 1.36 1iruM1 VAL 153 HG13 -0.13 -0.02 -0.01 -0.04 0.97 0.78 1iruM1 VAL 153 HG23 -0.30 -0.03 -0.04 -0.04 0.95 0.53 1iruM1 GLY 154 H -0.37 0.22 -0.37 -0.55 8.43 7.36 1iruM1 GLY 154 HA2 -0.15 0.14 0.80 -0.51 4.01 4.28 1iruM1 GLY 154 HA3 -0.03 -0.01 0.30 -0.51 4.01 3.77 1iruM1 PHE 155 H -0.65 0.16 -0.40 -0.55 8.34 6.90 1iruM1 PHE 155 HA -0.09 0.17 0.32 -0.75 4.62 4.26 1iruM1 PHE 155 HB2 -0.49 0.07 -0.07 -0.04 3.15 2.61 1iruM1 PHE 155 HB3 -0.25 -0.07 0.06 -0.04 3.06 2.76 1iruM1 PHE 155 HD2 -0.34 -0.01 -0.14 -0.04 7.28 6.75 1iruM1 PHE 155 HE2 -0.06 -0.03 -0.06 -0.04 7.38 7.19 1iruM1 PHE 155 HZ -0.03 0.08 0.04 -0.04 7.32 7.37 1iruM1 LYS 156 H -0.03 0.28 -0.01 -0.55 8.42 8.11 1iruM1 LYS 156 HA 0.06 0.11 0.75 -0.75 4.32 4.48 1iruM1 LYS 156 HB2 0.01 -0.01 -0.19 -0.04 1.87 1.65 1iruM1 LYS 156 HB3 0.03 -0.08 -0.04 -0.04 1.79 1.65 1iruM1 LYS 156 HG2 0.04 -0.01 -0.03 -0.04 1.46 1.42 1iruM1 LYS 156 HG3 0.02 0.15 -0.17 -0.04 1.46 1.42 1iruM1 LYS 156 HD2 0.05 -0.09 -0.01 -0.04 1.69 1.60 1iruM1 LYS 156 HD3 0.04 -0.06 -0.03 -0.04 1.68 1.59 1iruM1 LYS 156 HE2 0.04 -0.01 0.01 -0.04 2.99 2.98 1iruM1 LYS 156 HE3 0.07 0.06 0.03 -0.04 2.99 3.10 1iruM1 ASN 157 H 0.04 0.15 0.11 -0.55 8.53 8.29 1iruM1 ASN 157 HA 0.03 -0.01 0.28 -0.75 4.76 4.31 1iruM1 ASN 157 HB2 0.02 0.25 -0.17 -0.04 2.88 2.93 1iruM1 ASN 157 HB3 0.02 -0.02 0.15 -0.04 2.79 2.90 1iruM1 ASN 157 HD21 0.01 -0.01 -0.08 -0.04 7.03 6.91 1iruM1 ASN 157 HD22 0.01 0.04 -0.20 -0.04 7.74 7.56 1iruM1 MET 158 H 0.07 0.20 -0.69 -0.55 8.47 7.50 1iruM1 MET 158 HA 0.04 0.15 0.89 -0.75 4.52 4.85 1iruM1 MET 158 HB2 0.11 0.02 -0.14 -0.04 2.15 2.10 1iruM1 MET 158 HB3 0.07 0.03 -0.17 -0.04 2.03 1.92 1iruM1 MET 158 HG2 0.05 0.01 -0.15 -0.04 2.63 2.49 1iruM1 MET 158 HG3 0.06 0.15 -0.28 -0.04 2.56 2.45 1iruM1 MET 158 HE3 0.25 -0.01 -0.05 -0.04 2.10 2.25 1iruM1 GLN 159 H 0.03 0.17 0.06 -0.55 8.47 8.19 1iruM1 GLN 159 HA 0.04 0.10 0.66 -0.75 4.36 4.41 1iruM1 GLN 159 HB2 0.02 0.01 0.04 -0.04 2.15 2.18 1iruM1 GLN 159 HB3 0.02 0.03 -0.02 -0.04 2.02 2.01 1iruM1 GLN 159 HG2 0.02 0.01 0.01 -0.04 2.40 2.40 1iruM1 GLN 159 HG3 0.01 0.00 -0.00 -0.04 2.39 2.36 1iruM1 GLN 159 HE21 0.00 -0.02 0.01 -0.04 6.97 6.92 1iruM1 GLN 159 HE22 0.01 0.02 -0.05 -0.04 7.69 7.62 1iruM1 ASN 160 H 0.02 0.10 0.13 -0.55 8.53 8.24 1iruM1 ASN 160 HA -0.01 0.01 0.38 -0.75 4.76 4.39 1iruM1 ASN 160 HB2 -0.01 -0.00 0.10 -0.04 2.88 2.93 1iruM1 ASN 160 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.75 1iruM1 ASN 160 HD21 0.00 -0.03 0.05 -0.04 7.03 7.02 1iruM1 ASN 160 HD22 -0.00 -0.04 0.15 -0.04 7.74 7.81 1iruM1 VAL 161 H 0.04 0.15 -0.01 -0.55 8.24 7.87 1iruM1 VAL 161 HA -0.02 0.19 0.80 -0.75 4.13 4.34 1iruM1 GLU 162 H -0.12 0.18 0.09 -0.55 8.60 8.21 1iruM1 GLU 162 HA -0.09 0.14 0.81 -0.75 4.29 4.39 1iruM1 GLU 162 HB2 -0.07 0.01 0.02 -0.04 2.09 2.02 1iruM1 GLU 162 HB3 -0.06 0.03 0.04 -0.04 1.99 1.96 1iruM1 GLU 162 HG2 -0.09 -0.06 0.18 -0.04 2.34 2.32 1iruM1 GLU 162 HG3 -0.04 0.02 0.07 -0.04 2.34 2.35 1iruM1 HIS 163 H -0.03 0.21 0.08 -0.55 8.41 8.12 1iruM1 HIS 163 HA -1.24 0.16 0.38 -0.75 4.63 3.17 1iruM1 HIS 163 HB2 -0.10 -0.04 0.17 -0.04 3.26 3.24 1iruM1 HIS 163 HB3 0.01 0.02 0.13 -0.04 3.20 3.32 1iruM1 HIS 163 HD2 0.10 -0.02 0.00 -0.04 6.97 7.01 1iruM1 HIS 163 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.64 1iruM1 VAL 164 H -0.18 0.69 0.01 -0.55 8.24 8.21 1iruM1 VAL 164 HA 0.04 0.05 0.45 -0.75 4.13 3.92 1iruM1 VAL 164 HB 0.01 -0.06 0.05 -0.04 2.12 2.08 1iruM1 VAL 164 HG13 0.06 0.08 0.11 -0.04 0.97 1.19 1iruM1 VAL 164 HG23 0.06 0.03 -0.08 -0.04 0.95 0.92 1iruM1 PRO 165 HA 0.14 0.09 0.45 -0.51 4.44 4.61 1iruM1 PRO 165 HB2 0.10 -0.05 -0.02 -0.04 2.28 2.27 1iruM1 PRO 165 HB3 0.09 0.07 0.13 -0.04 2.02 2.27 1iruM1 PRO 165 HG2 0.07 -0.05 0.05 -0.04 2.03 2.07 1iruM1 PRO 165 HG3 0.06 0.04 0.08 -0.04 2.03 2.17 1iruM1 PRO 165 HD2 0.06 0.04 0.23 -0.04 3.68 3.97 1iruM1 PRO 165 HD3 0.07 0.19 0.22 -0.04 3.65 4.09 1iruM1 LEU 166 H 0.12 0.15 0.16 -0.55 8.37 8.25 1iruM1 LEU 166 HA 0.11 0.10 0.44 -0.75 4.35 4.25 1iruM1 SER 167 H 0.07 0.30 0.30 -0.55 8.46 8.59 1iruM1 SER 167 HA 0.03 0.07 0.47 -0.75 4.49 4.31 1iruM1 SER 167 HB2 -0.03 -0.21 0.06 -0.04 3.95 3.74 1iruM1 SER 167 HB3 0.01 0.13 0.14 -0.04 3.93 4.17 1iruM1 LEU 168 H -0.25 0.20 0.17 -0.55 8.37 7.94 1iruM1 LEU 168 HA -0.90 0.08 0.27 -0.75 4.35 3.04 1iruM1 LEU 168 HB2 -1.12 0.04 0.08 -0.04 1.64 0.60 1iruM1 LEU 168 HB3 -0.37 -0.00 0.06 -0.04 1.64 1.29 1iruM1 LEU 168 HG -0.28 0.01 -0.33 -0.04 1.64 1.00 1iruM1 LEU 168 HD13 -0.62 -0.01 -0.00 -0.04 0.93 0.26 1iruM1 LEU 168 HD23 -0.22 0.02 -0.08 -0.04 0.89 0.58 1iruM1 ASP 169 H -0.12 0.02 -0.52 -0.55 8.40 7.22 1iruM1 ASP 169 HA -0.09 0.12 0.39 -0.75 4.63 4.30 1iruM1 ASP 169 HB2 -0.06 -0.01 0.03 -0.04 2.71 2.62 1iruM1 ASP 169 HB3 -0.04 -0.00 -0.00 -0.04 2.70 2.61 1iruM1 ARG 170 H -0.03 0.09 -0.09 -0.55 8.46 7.87 1iruM1 ARG 170 HA -0.01 0.07 0.36 -0.75 4.34 4.01 1iruM1 ARG 170 HB2 0.01 0.02 0.09 -0.04 1.90 1.98 1iruM1 ARG 170 HB3 0.02 -0.01 0.13 -0.04 1.80 1.91 1iruM1 ARG 170 HG2 0.02 0.01 -0.21 -0.04 1.67 1.44 1iruM1 ARG 170 HG3 0.00 -0.05 -0.07 -0.04 1.67 1.51 1iruM1 ARG 170 HD2 0.03 -0.00 -0.01 -0.04 3.22 3.19 1iruM1 ARG 170 HD3 0.05 -0.01 0.01 -0.04 3.22 3.22 1iruM1 ALA 171 H -0.01 0.55 -0.36 -0.55 8.40 8.04 1iruM1 ALA 171 HA 0.03 0.03 0.32 -0.75 4.34 3.97 1iruM1 ALA 171 HB3 0.13 0.03 -0.06 -0.04 1.41 1.47 1iruM1 MET 172 H -0.05 0.58 -0.09 -0.55 8.47 8.36 1iruM1 MET 172 HA -0.02 -0.05 0.24 -0.75 4.52 3.94 1iruM1 MET 172 HB2 -0.06 0.17 0.12 -0.04 2.15 2.34 1iruM1 MET 172 HB3 -0.04 -0.02 -0.05 -0.04 2.03 1.88 1iruM1 MET 172 HG2 -0.08 0.04 0.05 -0.04 2.63 2.60 1iruM1 MET 172 HG3 -0.07 -0.01 -0.03 -0.04 2.56 2.40 1iruM1 MET 172 HE3 -0.04 0.01 -0.07 -0.04 2.10 1.95 1iruM1 ARG 173 H -0.02 0.32 -0.73 -0.55 8.46 7.48 1iruM1 ARG 173 HA -0.01 0.09 0.71 -0.75 4.34 4.37 1iruM1 ARG 173 HB2 -0.01 -0.04 0.03 -0.04 1.90 1.84 1iruM1 ARG 173 HB3 -0.01 0.01 -0.00 -0.04 1.80 1.75 1iruM1 ARG 173 HG2 -0.01 0.09 0.14 -0.04 1.67 1.85 1iruM1 ARG 173 HG3 -0.01 0.02 -0.13 -0.04 1.67 1.52 1iruM1 ARG 173 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.11 1iruM1 ARG 173 HD3 -0.00 -0.02 -0.06 -0.04 3.22 3.10 1iruM1 LEU 174 H -0.00 0.59 0.10 -0.55 8.37 8.51 1iruM1 LEU 174 HA -0.01 0.02 0.47 -0.75 4.35 4.08 1iruM1 LEU 174 HB2 -0.01 0.15 0.26 -0.04 1.64 1.99 1iruM1 LEU 174 HB3 -0.04 -0.08 -0.08 -0.04 1.64 1.41 1iruM1 LEU 174 HG -0.03 0.07 0.00 -0.04 1.64 1.64 1iruM1 LEU 174 HD13 -0.10 -0.01 -0.12 -0.04 0.93 0.65 1iruM1 LEU 174 HD23 -0.06 -0.02 -0.01 -0.04 0.89 0.76 1iruM1 VAL 175 H 0.01 0.58 -0.16 -0.55 8.24 8.13 1iruM1 VAL 175 HA 0.09 -0.01 0.22 -0.75 4.13 3.67 1iruM1 VAL 175 HB -0.02 0.13 -0.06 -0.04 2.12 2.13 1iruM1 VAL 175 HG13 -0.15 -0.01 -0.31 -0.04 0.97 0.46 1iruM1 VAL 175 HG23 0.03 0.00 -0.18 -0.04 0.95 0.76 1iruM1 LYS 176 H -0.00 0.36 -0.35 -0.55 8.42 7.88 1iruM1 LYS 176 HA 0.01 0.00 0.26 -0.75 4.32 3.84 1iruM1 LYS 176 HB2 0.00 0.09 0.08 -0.04 1.87 2.00 1iruM1 LYS 176 HB3 0.01 -0.03 -0.00 -0.04 1.79 1.73 1iruM1 LYS 176 HG2 -0.04 -0.08 -0.02 -0.04 1.46 1.28 1iruM1 LYS 176 HG3 -0.03 0.45 0.17 -0.04 1.46 2.01 1iruM1 LYS 176 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1iruM1 LYS 176 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 1iruM1 LYS 176 HE2 -0.03 -0.05 -0.06 -0.04 2.99 2.81 1iruM1 LYS 176 HE3 -0.03 0.05 -0.06 -0.04 2.99 2.90 1iruM1 ASP 177 H 0.03 0.47 -0.45 -0.55 8.40 7.91 1iruM1 ASP 177 HA 0.04 0.07 0.49 -0.75 4.63 4.47 1iruM1 ASP 177 HB2 0.02 0.10 0.22 -0.04 2.71 3.00 1iruM1 ASP 177 HB3 0.01 -0.05 -0.02 -0.04 2.70 2.60 1iruM1 VAL 178 H 0.06 0.60 0.05 -0.55 8.24 8.41 1iruM1 VAL 178 HA 0.01 0.04 0.35 -0.75 4.13 3.78 1iruM1 VAL 178 HB -0.01 -0.09 -0.03 -0.04 2.12 1.95 1iruM1 VAL 178 HG13 -0.01 0.03 0.03 -0.04 0.97 0.97 1iruM1 VAL 178 HG23 0.18 0.12 -0.00 -0.04 0.95 1.21 1iruM1 PHE 179 H 0.30 0.49 -0.43 -0.55 8.34 8.16 1iruM1 PHE 179 HA 0.01 -0.04 0.43 -0.75 4.62 4.26 1iruM1 PHE 179 HB2 0.01 0.23 -0.03 -0.04 3.15 3.32 1iruM1 PHE 179 HB3 0.01 0.01 -0.17 -0.04 3.06 2.86 1iruM1 PHE 179 HD2 0.01 0.08 -0.10 -0.04 7.28 7.23 1iruM1 PHE 179 HE2 0.02 -0.10 -0.14 -0.04 7.38 7.12 1iruM1 PHE 179 HZ 0.02 0.09 -0.36 -0.04 7.32 7.03 1iruM1 ILE 180 H 0.12 0.43 -0.30 -0.55 8.25 7.95 1iruM1 ILE 180 HA 0.07 0.03 0.57 -0.75 4.18 4.09 1iruM1 ILE 180 HB 0.05 0.16 0.26 -0.04 1.89 2.32 1iruM1 ILE 180 HG12 0.05 -0.05 0.02 -0.04 1.49 1.47 1iruM1 ILE 180 HG13 0.07 0.03 0.00 -0.04 1.21 1.27 1iruM1 ILE 180 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.76 1iruM1 ILE 180 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.81 1iruM1 SER 181 H 0.03 0.57 -0.07 -0.55 8.46 8.44 1iruM1 SER 181 HA 0.01 0.09 0.46 -0.75 4.49 4.28 1iruM1 SER 181 HB2 -0.01 0.04 0.09 -0.04 3.95 4.03 1iruM1 SER 181 HB3 -0.01 -0.02 -0.02 -0.04 3.93 3.84 1iruM1 ALA 182 H -0.04 0.65 -0.10 -0.55 8.40 8.36 1iruM1 ALA 182 HA -0.05 0.00 0.42 -0.75 4.34 3.96 1iruM1 ALA 182 HB3 -0.16 -0.01 0.09 -0.04 1.41 1.29 1iruM1 ALA 183 H -0.00 0.47 -0.38 -0.55 8.40 7.94 1iruM1 ALA 183 HA 0.01 0.11 0.23 -0.75 4.34 3.94 1iruM1 ALA 183 HB3 0.04 0.03 0.05 -0.04 1.41 1.49 1iruM1 GLU 184 H -0.00 0.25 -1.10 -0.55 8.60 7.19 1iruM1 GLU 184 HA 0.00 0.06 0.59 -0.75 4.29 4.19 1iruM1 GLU 184 HB2 -0.00 0.34 0.17 -0.04 2.09 2.56 1iruM1 GLU 184 HB3 0.00 -0.10 0.02 -0.04 1.99 1.87 1iruM1 GLU 184 HG2 0.01 0.20 0.03 -0.04 2.34 2.54 1iruM1 GLU 184 HG3 0.01 -0.08 0.04 -0.04 2.34 2.26 1iruM1 ARG 185 H -0.01 0.33 0.06 -0.55 8.46 8.29 1iruM1 ARG 185 HA -0.01 0.22 0.99 -0.75 4.34 4.79 1iruM1 ARG 185 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 1iruM1 ARG 185 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.76 1iruM1 ARG 185 HG2 -0.01 0.01 -0.21 -0.04 1.67 1.42 1iruM1 ARG 185 HG3 -0.01 -0.03 -0.04 -0.04 1.67 1.55 1iruM1 ARG 185 HD2 -0.00 -0.05 0.00 -0.04 3.22 3.13 1iruM1 ARG 185 HD3 -0.00 0.14 -0.05 -0.04 3.22 3.27 1iruM1 ASP 186 H -0.01 0.63 0.12 -0.55 8.40 8.60 1iruM1 ASP 186 HA 0.01 0.13 0.88 -0.75 4.63 4.90 1iruM1 ASP 186 HB2 0.02 0.03 -0.01 -0.04 2.71 2.71 1iruM1 ASP 186 HB3 0.01 0.07 0.13 -0.04 2.70 2.86 1iruM1 VAL 187 H -0.08 0.21 0.09 -0.55 8.24 7.91 1iruM1 VAL 187 HA -0.07 0.18 0.19 -0.75 4.13 3.68 1iruM1 VAL 187 HB -0.18 0.04 0.04 -0.04 2.12 1.98 1iruM1 VAL 187 HG13 -0.07 0.02 0.04 -0.04 0.97 0.91 1iruM1 VAL 187 HG23 -0.61 -0.02 -0.10 -0.04 0.95 0.18 1iruM1 TYR 188 H 0.02 -0.13 -0.64 -0.55 8.29 6.99 1iruM1 TYR 188 HA 0.00 0.22 0.52 -0.75 4.56 4.55 1iruM1 TYR 188 HB2 0.04 -0.11 0.03 -0.04 3.06 2.98 1iruM1 TYR 188 HB3 -0.01 -0.17 0.10 -0.04 2.98 2.85 1iruM1 TYR 188 HD2 0.05 0.02 -0.05 -0.04 7.15 7.12 1iruM1 TYR 188 HE2 0.07 0.05 -0.07 -0.04 6.85 6.86 1iruM1 THR 189 H 0.08 0.35 -0.09 -0.55 8.28 8.07 1iruM1 THR 189 HA 0.07 -0.02 0.78 -0.75 4.39 4.46 1iruM1 THR 189 HB 0.00 0.16 -0.03 -0.04 4.32 4.42 1iruM1 THR 189 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.14 1iruM1 GLY 190 H 0.07 0.12 0.35 -0.55 8.43 8.43 1iruM1 GLY 190 HA2 0.05 -0.06 0.29 -0.51 4.01 3.78 1iruM1 GLY 190 HA3 0.03 0.36 0.50 -0.51 4.01 4.40 1iruM1 ASP 191 H 0.03 0.84 -0.13 -0.55 8.40 8.59 1iruM1 ASP 191 HA 0.02 0.03 0.29 -0.75 4.63 4.22 1iruM1 ASP 191 HB2 0.03 0.12 0.33 -0.04 2.71 3.15 1iruM1 ASP 191 HB3 0.02 0.03 0.09 -0.04 2.70 2.81 1iruM1 ALA 192 H 0.04 0.51 0.26 -0.55 8.40 8.67 1iruM1 ALA 192 HA 0.02 -0.00 0.58 -0.75 4.34 4.19 1iruM1 ALA 192 HB3 0.01 0.03 -0.03 -0.04 1.41 1.38 1iruM1 LEU 193 H -0.00 0.76 0.18 -0.55 8.37 8.75 1iruM1 LEU 193 HA -0.02 0.17 0.88 -0.75 4.35 4.62 1iruM1 LEU 193 HB2 0.03 -0.00 -0.17 -0.04 1.64 1.45 1iruM1 LEU 193 HB3 -0.02 0.01 -0.10 -0.04 1.64 1.49 1iruM1 LEU 193 HG -0.19 -0.05 -0.32 -0.04 1.64 1.04 1iruM1 LEU 193 HD13 -0.79 0.04 -0.21 -0.04 0.93 -0.08 1iruM1 LEU 193 HD23 -0.14 -0.02 -0.21 -0.04 0.89 0.47 1iruM1 ARG 194 H -0.06 0.42 0.24 -0.55 8.46 8.52 1iruM1 ARG 194 HA -0.05 0.22 1.09 -0.75 4.34 4.85 1iruM1 ARG 194 HB2 -0.02 -0.02 0.05 -0.04 1.90 1.88 1iruM1 ARG 194 HB3 -0.02 -0.01 0.16 -0.04 1.80 1.89 1iruM1 ARG 194 HG2 -0.03 -0.03 -0.43 -0.04 1.67 1.13 1iruM1 ARG 194 HG3 -0.03 0.02 -0.01 -0.04 1.67 1.61 1iruM1 ARG 194 HD2 0.00 -0.03 -0.04 -0.04 3.22 3.11 1iruM1 ARG 194 HD3 -0.01 0.00 -0.11 -0.04 3.22 3.06 1iruM1 ILE 195 H -0.06 0.69 0.48 -0.55 8.25 8.81 1iruM1 ILE 195 HA -0.09 0.24 1.10 -0.75 4.18 4.68 1iruM1 ILE 195 HB -0.05 -0.03 0.08 -0.04 1.89 1.84 1iruM1 ILE 195 HG12 -0.10 -0.04 -0.12 -0.04 1.49 1.20 1iruM1 ILE 195 HG13 -0.18 0.01 -0.24 -0.04 1.21 0.75 1iruM1 ILE 195 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1iruM1 ILE 195 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.59 1iruM1 CYS 196 H -0.02 0.50 0.30 -0.55 8.50 8.73 1iruM1 CYS 196 HA -0.01 0.22 0.89 -0.75 4.58 4.93 1iruM1 CYS 196 HB2 0.00 0.02 0.15 -0.04 2.97 3.10 1iruM1 CYS 196 HB3 -0.00 -0.01 -0.08 -0.04 2.97 2.84 1iruM1 ILE 197 H 0.00 0.77 0.32 -0.55 8.25 8.79 1iruM1 ILE 197 HA 0.06 0.20 1.10 -0.75 4.18 4.79 1iruM1 ILE 197 HB 0.01 -0.05 0.15 -0.04 1.89 1.96 1iruM1 ILE 197 HG12 0.01 -0.03 -0.17 -0.04 1.49 1.27 1iruM1 ILE 197 HG13 -0.01 0.09 -0.15 -0.04 1.21 1.11 1iruM1 ILE 197 HG23 0.05 -0.01 -0.10 -0.04 0.93 0.82 1iruM1 ILE 197 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.69 1iruM1 VAL 198 H 0.09 0.75 0.38 -0.55 8.24 8.91 1iruM1 VAL 198 HA 0.03 0.33 1.15 -0.75 4.13 4.89 1iruM1 VAL 198 HB 0.04 -0.06 0.10 -0.04 2.12 2.17 1iruM1 VAL 198 HG13 0.02 0.02 -0.18 -0.04 0.97 0.80 1iruM1 VAL 198 HG23 0.02 0.01 -0.25 -0.04 0.95 0.69 1iruM1 THR 199 H 0.04 0.78 0.40 -0.55 8.28 8.95 1iruM1 THR 199 HA 0.08 0.27 0.87 -0.75 4.39 4.85 1iruM1 THR 199 HB 0.05 -0.12 0.26 -0.04 4.32 4.46 1iruM1 THR 199 HG23 0.10 0.03 -0.10 -0.04 1.22 1.21 1iruM1 LYS 200 H 0.04 0.22 0.23 -0.55 8.42 8.36 1iruM1 LYS 200 HA 0.02 0.11 0.43 -0.75 4.32 4.13 1iruM1 GLU 201 H 0.02 -0.03 -0.25 -0.55 8.60 7.80 1iruM1 GLU 201 HA 0.01 0.13 0.50 -0.75 4.29 4.17 1iruM1 GLU 201 HB2 0.01 -0.02 -0.03 -0.04 2.09 2.00 1iruM1 GLU 201 HB3 0.00 0.03 0.04 -0.04 1.99 2.01 1iruM1 GLU 201 HG2 0.00 0.01 0.00 -0.04 2.34 2.31 1iruM1 GLU 201 HG3 0.01 0.04 -0.02 -0.04 2.34 2.33 1iruM1 GLY 202 H 0.01 0.29 -0.24 -0.55 8.43 7.94 1iruM1 GLY 202 HA2 0.00 0.16 0.33 -0.51 4.01 3.99 1iruM1 GLY 202 HA3 -0.00 0.14 0.91 -0.51 4.01 4.55 1iruM1 ILE 203 H -0.01 0.21 0.18 -0.55 8.25 8.07 1iruM1 ILE 203 HA 0.00 0.43 1.16 -0.75 4.18 5.02 1iruM1 ILE 203 HB -0.03 -0.02 0.12 -0.04 1.89 1.93 1iruM1 ILE 203 HG12 -0.00 -0.00 -0.17 -0.04 1.49 1.27 1iruM1 ILE 203 HG13 -0.01 0.04 -0.32 -0.04 1.21 0.89 1iruM1 ILE 203 HG23 -0.02 -0.02 -0.25 -0.04 0.93 0.60 1iruM1 ILE 203 HD13 -0.03 -0.05 -0.17 -0.04 0.88 0.59 1iruM1 ARG 204 H -0.00 0.58 0.33 -0.55 8.46 8.82 1iruM1 ARG 204 HA -0.02 0.15 0.91 -0.75 4.34 4.63 1iruM1 ARG 204 HB2 -0.01 0.02 -0.09 -0.04 1.90 1.77 1iruM1 ARG 204 HB3 -0.01 -0.03 0.09 -0.04 1.80 1.81 1iruM1 ARG 204 HG2 -0.02 0.10 -0.26 -0.04 1.67 1.46 1iruM1 ARG 204 HG3 -0.02 0.02 -0.01 -0.04 1.67 1.63 1iruM1 ARG 204 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.09 1iruM1 ARG 204 HD3 -0.02 -0.06 -0.08 -0.04 3.22 3.02 1iruM1 GLU 205 H -0.02 0.17 0.21 -0.55 8.60 8.41 1iruM1 GLU 205 HA -0.02 0.36 1.12 -0.75 4.29 5.00 1iruM1 GLU 205 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.09 1iruM1 GLU 205 HB3 -0.02 0.02 0.03 -0.04 1.99 1.97 1iruM1 GLU 205 HG2 -0.03 0.04 -0.06 -0.04 2.34 2.24 1iruM1 GLU 205 HG3 -0.03 -0.10 -0.26 -0.04 2.34 1.91 1iruM1 GLU 206 H -0.03 0.53 0.36 -0.55 8.60 8.92 1iruM1 GLU 206 HA -0.02 0.12 0.80 -0.75 4.29 4.44 1iruM1 GLU 206 HB2 -0.03 0.02 -0.25 -0.04 2.09 1.79 1iruM1 GLU 206 HB3 -0.04 -0.05 0.06 -0.04 1.99 1.92 1iruM1 GLU 206 HG2 -0.03 0.00 -0.14 -0.04 2.34 2.13 1iruM1 GLU 206 HG3 -0.02 0.04 0.03 -0.04 2.34 2.34 1iruM1 THR 207 H -0.02 0.20 0.12 -0.55 8.28 8.02 1iruM1 THR 207 HA -0.03 0.30 1.25 -0.75 4.39 5.15 1iruM1 THR 207 HB -0.01 -0.01 0.17 -0.04 4.32 4.42 1iruM1 THR 207 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 1iruM1 VAL 208 H -0.04 0.55 0.27 -0.55 8.24 8.48 1iruM1 VAL 208 HA -0.01 0.09 0.67 -0.75 4.13 4.13 1iruM1 VAL 208 HB -0.03 0.01 0.05 -0.04 2.12 2.11 1iruM1 VAL 208 HG13 0.00 0.05 -0.02 -0.04 0.97 0.95 1iruM1 VAL 208 HG23 -0.03 -0.01 -0.04 -0.04 0.95 0.83 1iruM1 SER 209 H 0.00 0.12 0.16 -0.55 8.46 8.20 1iruM1 SER 209 HA 0.01 0.16 0.93 -0.75 4.49 4.84 1iruM1 SER 209 HB2 0.01 -0.04 0.08 -0.04 3.95 3.95 1iruM1 SER 209 HB3 0.01 0.10 0.07 -0.04 3.93 4.07 1iruM1 LEU 210 H 0.02 0.57 -0.03 -0.55 8.37 8.38 1iruM1 LEU 210 HA 0.03 0.18 0.74 -0.75 4.35 4.54 1iruM1 LEU 210 HB2 0.05 -0.09 -0.65 -0.04 1.64 0.91 1iruM1 LEU 210 HB3 0.05 0.03 -0.07 -0.04 1.64 1.61 1iruM1 LEU 210 HG 0.06 -0.08 -0.76 -0.04 1.64 0.82 1iruM1 LEU 210 HD13 0.15 0.06 -0.29 -0.04 0.93 0.81 1iruM1 LEU 210 HD23 0.08 0.05 -0.19 -0.04 0.89 0.79 1iruM1 ARG 211 H 0.03 0.18 0.09 -0.55 8.46 8.21 1iruM1 ARG 211 HA 0.01 0.03 0.42 -0.75 4.34 4.05 1iruM1 ARG 211 HB2 0.02 0.19 0.14 -0.04 1.90 2.21 1iruM1 ARG 211 HB3 0.01 -0.09 0.07 -0.04 1.80 1.75 1iruM1 ARG 211 HG2 0.01 -0.02 0.05 -0.04 1.67 1.67 1iruM1 ARG 211 HG3 0.02 -0.03 0.09 -0.04 1.67 1.70 1iruM1 ARG 211 HD2 0.01 -0.00 -0.03 -0.04 3.22 3.16 1iruM1 ARG 211 HD3 0.01 0.23 -0.04 -0.04 3.22 3.38 1iruM1 LYS 212 H 0.01 0.13 0.21 -0.55 8.42 8.22 1iruM1 LYS 212 HA 0.02 0.08 0.65 -0.75 4.32 4.32 1iruM1 LYS 212 HB2 0.01 -0.03 0.13 -0.04 1.87 1.94 1iruM1 LYS 212 HB3 0.01 0.00 0.20 -0.04 1.79 1.96 1iruM1 LYS 212 HG2 0.01 0.03 0.11 -0.04 1.46 1.57 1iruM1 LYS 212 HG3 0.01 0.04 0.13 -0.04 1.46 1.61 1iruM1 LYS 212 HD2 0.01 -0.02 0.05 -0.04 1.69 1.69 1iruM1 LYS 212 HD3 0.01 -0.02 0.06 -0.04 1.68 1.69 1iruM1 LYS 212 HE2 0.01 0.02 0.04 -0.04 2.99 3.02 1iruM1 LYS 212 HE3 0.01 0.01 0.05 -0.04 2.99 3.02 1iruM1 ASP 213 H 0.01 -0.04 -0.55 -0.55 8.40 7.27 1iruM1 ASP 213 HA 0.01 0.26 0.67 -0.75 4.63 4.81 1iruM1 ASP 213 HB2 0.00 0.04 0.02 -0.04 2.71 2.74 1iruM1 ASP 213 HB3 0.01 -0.07 -0.05 -0.04 2.70 2.55