============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 22 0.840 24.836 33.273 9.910 -99.200 -91.000 PHE 27 1.000 33.252 43.730 4.632 -99.200 -91.000 TYR 31 0.840 29.765 46.547 -8.224 -99.200 -91.000 PHE 36 1.000 16.241 51.139 3.430 -99.200 -91.000 TYR 39 0.840 20.597 40.192 4.012 -99.200 -91.000 TRP 55 1.040 12.808 40.141 10.444 -99.200 -91.000 TRP6 55 1.020 10.880 41.423 10.003 -99.200 -91.000 TYR 63 0.840 16.065 55.184 7.385 -99.200 -91.000 TYR 71 0.840 12.599 47.123 17.326 -99.200 -91.000 PHE 77 1.000 14.591 42.929 19.665 -99.200 -91.000 PHE 81 1.000 30.141 46.835 21.388 -99.200 -91.000 PHE 89 1.000 31.046 49.759 25.326 -99.200 -91.000 TRP 96 1.040 21.550 51.082 19.261 -99.200 -91.000 TRP6 96 1.020 19.903 51.547 17.634 -99.200 -91.000 TYR 97 0.840 18.773 48.042 28.906 -99.200 -91.000 HIS 102 0.900 8.745 52.562 24.206 -99.200 -91.000 HIS 103 0.900 9.019 49.925 20.553 -99.200 -91.000 TYR 138 0.840 35.876 39.034 26.997 -99.200 -91.000 TYR 153 0.840 31.202 41.072 24.805 -99.200 -91.000 PHE 168 1.000 24.175 35.542 12.621 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i4tD1 GLN 2 HA 0.02 -0.08 0.23 -0.75 4.36 3.77 1i4tD1 GLN 2 HB2 0.02 0.01 0.08 -0.04 2.15 2.21 1i4tD1 GLN 2 HB3 0.02 -0.03 -0.03 -0.04 2.02 1.94 1i4tD1 GLN 2 HG2 0.01 0.04 -0.04 -0.04 2.40 2.37 1i4tD1 GLN 2 HG3 0.01 -0.03 0.06 -0.04 2.39 2.39 1i4tD1 GLN 2 HE21 0.01 0.03 -0.00 -0.04 6.97 6.97 1i4tD1 GLN 2 HE22 0.01 -0.02 0.01 -0.04 7.69 7.66 1i4tD1 ALA 3 H 0.02 0.11 0.12 -0.55 8.40 8.11 1i4tD1 ALA 3 HA 0.04 0.31 1.09 -0.75 4.34 5.02 1i4tD1 ALA 3 HB3 0.03 -0.01 0.07 -0.04 1.41 1.46 1i4tD1 ILE 4 H 0.05 0.58 0.35 -0.55 8.25 8.67 1i4tD1 ILE 4 HA 0.00 0.20 0.98 -0.75 4.18 4.61 1i4tD1 ILE 4 HB 0.04 -0.05 0.05 -0.04 1.89 1.90 1i4tD1 ILE 4 HG12 0.02 -0.00 -0.07 -0.04 1.49 1.40 1i4tD1 ILE 4 HG13 0.01 0.08 -0.12 -0.04 1.21 1.14 1i4tD1 ILE 4 HG23 0.01 -0.00 -0.21 -0.04 0.93 0.69 1i4tD1 ILE 4 HD13 0.03 -0.07 -0.43 -0.04 0.88 0.36 1i4tD1 LYS 5 H -0.05 0.20 0.17 -0.55 8.42 8.19 1i4tD1 LYS 5 HA 0.04 0.20 1.07 -0.75 4.32 4.87 1i4tD1 LYS 5 HB2 -0.09 0.02 0.05 -0.04 1.87 1.80 1i4tD1 LYS 5 HB3 -0.18 -0.00 0.34 -0.04 1.79 1.90 1i4tD1 LYS 5 HG2 -0.49 -0.12 -0.28 -0.04 1.46 0.52 1i4tD1 LYS 5 HG3 -0.53 -0.04 -0.09 -0.04 1.46 0.76 1i4tD1 LYS 5 HD2 -0.43 -0.06 -0.06 -0.04 1.69 1.10 1i4tD1 LYS 5 HD3 -0.43 0.16 -0.38 -0.04 1.68 0.99 1i4tD1 LYS 5 HE2 -1.07 -0.04 -0.12 -0.04 2.99 1.72 1i4tD1 LYS 5 HE3 -2.92 -0.17 -0.10 -0.04 2.99 -0.24 1i4tD1 CYS 6 H 0.10 1.03 0.40 -0.55 8.50 9.48 1i4tD1 CYS 6 HA -0.12 0.31 1.15 -0.75 4.58 5.17 1i4tD1 CYS 6 HB2 0.03 -0.02 -0.11 -0.04 2.97 2.83 1i4tD1 CYS 6 HB3 0.13 0.01 0.09 -0.04 2.97 3.16 1i4tD1 VAL 7 H -0.23 0.42 0.28 -0.55 8.24 8.16 1i4tD1 VAL 7 HA 0.19 0.16 1.10 -0.75 4.13 4.82 1i4tD1 VAL 7 HB -0.23 -0.05 0.05 -0.04 2.12 1.84 1i4tD1 VAL 7 HG13 0.35 -0.02 -0.34 -0.04 0.97 0.92 1i4tD1 VAL 7 HG23 -0.16 0.03 -0.19 -0.04 0.95 0.58 1i4tD1 VAL 8 H 0.16 0.72 0.28 -0.55 8.24 8.85 1i4tD1 VAL 8 HA 0.03 0.13 0.91 -0.75 4.13 4.45 1i4tD1 VAL 8 HB 0.07 -0.03 0.17 -0.04 2.12 2.29 1i4tD1 VAL 8 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 1i4tD1 VAL 8 HG23 0.06 0.01 -0.12 -0.04 0.95 0.86 1i4tD1 VAL 9 H -0.05 0.40 0.18 -0.55 8.24 8.22 1i4tD1 VAL 9 HA -0.23 0.15 0.77 -0.75 4.13 4.06 1i4tD1 VAL 9 HB -0.65 -0.11 0.06 -0.04 2.12 1.38 1i4tD1 VAL 9 HG13 0.25 0.04 -0.28 -0.04 0.97 0.93 1i4tD1 VAL 9 HG23 -0.19 -0.00 -0.19 -0.04 0.95 0.52 1i4tD1 GLY 10 H -1.97 0.12 -0.01 -0.55 8.43 6.02 1i4tD1 GLY 10 HA2 -1.93 -0.02 0.44 -0.51 4.01 1.99 1i4tD1 GLY 10 HA3 -0.49 0.18 1.02 -0.51 4.01 4.22 1i4tD1 ASP 11 H 1.29 0.14 0.13 -0.55 8.40 9.42 1i4tD1 ASP 11 HA 0.71 0.04 0.43 -0.75 4.63 5.06 1i4tD1 ASP 11 HB2 0.52 0.03 0.17 -0.04 2.71 3.39 1i4tD1 ASP 11 HB3 0.27 -0.05 0.03 -0.04 2.70 2.91 1i4tD1 GLY 12 H 0.29 0.19 0.16 -0.55 8.43 8.53 1i4tD1 GLY 12 HA2 0.09 0.01 0.51 -0.51 4.01 4.11 1i4tD1 GLY 12 HA3 0.12 -0.02 0.34 -0.51 4.01 3.94 1i4tD1 ALA 13 H 0.04 0.07 0.21 -0.55 8.40 8.17 1i4tD1 ALA 13 HA 0.03 0.00 0.35 -0.75 4.34 3.97 1i4tD1 ALA 13 HB3 0.06 0.10 0.14 -0.04 1.41 1.67 1i4tD1 VAL 14 H 0.06 0.36 -0.30 -0.55 8.24 7.82 1i4tD1 VAL 14 HA 0.05 0.08 0.35 -0.75 4.13 3.85 1i4tD1 VAL 14 HB 0.01 -0.07 -0.26 -0.04 2.12 1.76 1i4tD1 VAL 14 HG13 0.13 0.09 -0.14 -0.04 0.97 1.00 1i4tD1 VAL 14 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.72 1i4tD1 GLY 15 H -0.00 -0.07 -0.08 -0.55 8.43 7.73 1i4tD1 GLY 15 HA2 -0.03 -0.01 0.20 -0.51 4.01 3.66 1i4tD1 GLY 15 HA3 -0.00 0.25 0.89 -0.51 4.01 4.64 1i4tD1 LYS 16 H -0.03 0.04 0.07 -0.55 8.42 7.95 1i4tD1 LYS 16 HA -0.03 0.17 0.36 -0.75 4.32 4.06 1i4tD1 LYS 16 HB2 -0.03 -0.06 0.08 -0.04 1.87 1.82 1i4tD1 LYS 16 HB3 -0.01 0.15 -0.04 -0.04 1.79 1.84 1i4tD1 LYS 16 HG2 -0.08 0.09 -0.15 -0.04 1.46 1.29 1i4tD1 LYS 16 HG3 -0.06 -0.15 -0.10 -0.04 1.46 1.11 1i4tD1 LYS 16 HD2 -0.10 0.23 -0.49 -0.04 1.69 1.29 1i4tD1 LYS 16 HD3 -0.23 0.03 -0.85 -0.04 1.68 0.59 1i4tD1 LYS 16 HE2 -0.04 0.04 -0.08 -0.04 2.99 2.87 1i4tD1 LYS 16 HE3 -0.11 -0.06 -0.31 -0.04 2.99 2.47 1i4tD1 THR 17 H -0.05 0.02 -0.05 -0.55 8.28 7.65 1i4tD1 THR 17 HA -0.04 0.22 0.46 -0.75 4.39 4.28 1i4tD1 THR 17 HB -0.09 -0.10 0.07 -0.04 4.32 4.15 1i4tD1 THR 17 HG23 -0.04 0.05 -0.07 -0.04 1.22 1.12 1i4tD1 CYS 18 H -0.13 0.00 -0.22 -0.55 8.50 7.60 1i4tD1 CYS 18 HA -0.27 0.14 0.46 -0.75 4.58 4.15 1i4tD1 CYS 18 HB2 -0.14 0.03 0.06 -0.04 2.97 2.88 1i4tD1 CYS 18 HB3 -0.33 -0.02 0.04 -0.04 2.97 2.63 1i4tD1 LEU 19 H -0.05 0.27 -0.57 -0.55 8.37 7.48 1i4tD1 LEU 19 HA 0.05 -0.07 0.41 -0.75 4.35 3.98 1i4tD1 LEU 19 HB2 -0.00 0.04 0.07 -0.04 1.64 1.70 1i4tD1 LEU 19 HB3 0.01 0.28 0.13 -0.04 1.64 2.03 1i4tD1 LEU 19 HG 0.17 0.04 -0.19 -0.04 1.64 1.61 1i4tD1 LEU 19 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.73 1i4tD1 LEU 19 HD23 -0.07 0.01 -0.13 -0.04 0.89 0.66 1i4tD1 LEU 20 H -0.09 0.31 -0.28 -0.55 8.37 7.76 1i4tD1 LEU 20 HA 0.02 0.13 0.64 -0.75 4.35 4.39 1i4tD1 LEU 20 HB2 -0.31 0.06 0.09 -0.04 1.64 1.43 1i4tD1 LEU 20 HB3 -0.35 0.02 -0.05 -0.04 1.64 1.22 1i4tD1 LEU 20 HG 0.07 0.03 -0.07 -0.04 1.64 1.63 1i4tD1 LEU 20 HD13 0.15 -0.00 -0.15 -0.04 0.93 0.88 1i4tD1 LEU 20 HD23 0.25 0.01 -0.14 -0.04 0.89 0.97 1i4tD1 ILE 21 H -0.27 0.38 0.01 -0.55 8.25 7.82 1i4tD1 ILE 21 HA -0.38 0.13 0.57 -0.75 4.18 3.75 1i4tD1 ILE 21 HB -0.20 -0.07 0.13 -0.04 1.89 1.71 1i4tD1 ILE 21 HG12 -0.21 0.04 -0.04 -0.04 1.49 1.24 1i4tD1 ILE 21 HG13 -0.53 0.00 -0.01 -0.04 1.21 0.64 1i4tD1 ILE 21 HG23 -0.08 0.07 -0.15 -0.04 0.93 0.73 1i4tD1 ILE 21 HD13 -0.03 -0.01 -0.05 -0.04 0.88 0.75 1i4tD1 SER 22 H -0.08 0.34 -0.10 -0.55 8.46 8.08 1i4tD1 SER 22 HA 0.01 -0.03 0.40 -0.75 4.49 4.12 1i4tD1 SER 22 HB2 0.08 0.07 0.21 -0.04 3.95 4.26 1i4tD1 SER 22 HB3 0.07 -0.05 0.16 -0.04 3.93 4.07 1i4tD1 TYR 23 H 0.08 0.25 -0.30 -0.55 8.29 7.76 1i4tD1 TYR 23 HA -0.10 -0.01 0.29 -0.75 4.56 3.98 1i4tD1 TYR 23 HB2 -0.08 -0.05 0.04 -0.04 3.06 2.93 1i4tD1 TYR 23 HB3 -0.31 0.10 0.07 -0.04 2.98 2.80 1i4tD1 TYR 23 HD2 -0.47 -0.03 -0.13 -0.04 7.15 6.47 1i4tD1 TYR 23 HE2 -0.33 -0.01 -0.11 -0.04 6.85 6.36 1i4tD1 THR 24 H -0.17 0.24 -0.42 -0.55 8.28 7.39 1i4tD1 THR 24 HA -0.49 0.16 0.77 -0.75 4.39 4.07 1i4tD1 THR 24 HB -0.11 0.03 0.08 -0.04 4.32 4.28 1i4tD1 THR 24 HG23 -0.11 0.00 -0.06 -0.04 1.22 1.01 1i4tD1 THR 25 H -0.12 0.46 -0.01 -0.55 8.28 8.06 1i4tD1 THR 25 HA -0.07 0.22 1.00 -0.75 4.39 4.78 1i4tD1 THR 25 HB -0.02 -0.04 0.07 -0.04 4.32 4.29 1i4tD1 THR 25 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 1i4tD1 ASN 26 H -0.08 0.32 -0.05 -0.55 8.53 8.18 1i4tD1 ASN 26 HA -0.02 0.11 0.40 -0.75 4.76 4.50 1i4tD1 ASN 26 HB2 -0.04 0.19 -0.13 -0.04 2.88 2.86 1i4tD1 ASN 26 HB3 -0.02 -0.10 0.19 -0.04 2.79 2.82 1i4tD1 ASN 26 HD21 -0.10 -0.02 -0.11 -0.04 7.03 6.77 1i4tD1 ASN 26 HD22 -0.07 0.04 -0.28 -0.04 7.74 7.39 1i4tD1 ALA 27 H 0.00 0.26 0.01 -0.55 8.40 8.13 1i4tD1 ALA 27 HA 0.05 0.02 0.50 -0.75 4.34 4.15 1i4tD1 ALA 27 HB3 0.02 0.05 -0.16 -0.04 1.41 1.29 1i4tD1 PHE 28 H 0.19 0.12 0.10 -0.55 8.34 8.20 1i4tD1 PHE 28 HA -0.02 0.12 0.53 -0.75 4.62 4.49 1i4tD1 PHE 28 HB2 -0.02 0.08 0.15 -0.04 3.15 3.32 1i4tD1 PHE 28 HB3 -0.02 -0.06 0.08 -0.04 3.06 3.03 1i4tD1 PHE 28 HD2 -0.02 0.11 -0.07 -0.04 7.28 7.26 1i4tD1 PHE 28 HE2 -0.02 -0.08 -0.10 -0.04 7.38 7.14 1i4tD1 PHE 28 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 1i4tD1 PRO 29 HA -0.11 0.19 0.35 -0.51 4.44 4.37 1i4tD1 PRO 29 HB2 -0.34 -0.08 -0.04 -0.04 2.28 1.78 1i4tD1 PRO 29 HB3 -0.17 0.09 0.07 -0.04 2.02 1.98 1i4tD1 PRO 29 HG2 -0.32 -0.20 -0.04 -0.04 2.03 1.43 1i4tD1 PRO 29 HG3 -0.22 0.15 0.05 -0.04 2.03 1.97 1i4tD1 PRO 29 HD2 -1.37 -0.02 0.18 -0.04 3.68 2.42 1i4tD1 PRO 29 HD3 -0.40 0.22 0.32 -0.04 3.65 3.75 1i4tD1 GLY 30 H -0.07 -0.15 -1.03 -0.55 8.43 6.63 1i4tD1 GLY 30 HA2 0.01 -0.00 0.24 -0.51 4.01 3.75 1i4tD1 GLY 30 HA3 0.15 -0.04 0.24 -0.51 4.01 3.85 1i4tD1 GLU 31 H -0.03 0.05 0.08 -0.55 8.60 8.15 1i4tD1 GLU 31 HA -0.28 -0.03 0.37 -0.75 4.29 3.59 1i4tD1 GLU 31 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 1i4tD1 GLU 31 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.88 1i4tD1 GLU 31 HG2 0.06 -0.05 -0.13 -0.04 2.34 2.18 1i4tD1 GLU 31 HG3 0.05 0.16 -0.87 -0.04 2.34 1.64 1i4tD1 TYR 32 H -0.19 -0.00 -0.07 -0.55 8.29 7.48 1i4tD1 TYR 32 HA -0.00 -0.06 0.30 -0.75 4.56 4.04 1i4tD1 TYR 32 HB2 -0.01 0.29 0.26 -0.04 3.06 3.55 1i4tD1 TYR 32 HB3 -0.01 -0.03 0.01 -0.04 2.98 2.91 1i4tD1 TYR 32 HD2 -0.00 0.17 -0.09 -0.04 7.15 7.20 1i4tD1 TYR 32 HE2 0.00 -0.00 -0.04 -0.04 6.85 6.76 1i4tD1 ILE 33 H 0.05 0.51 -0.46 -0.55 8.25 7.80 1i4tD1 ILE 33 HA -0.03 0.18 0.37 -0.75 4.18 3.94 1i4tD1 ILE 33 HB 0.01 0.25 0.30 -0.04 1.89 2.40 1i4tD1 ILE 33 HG12 -0.01 -0.15 -0.43 -0.04 1.49 0.87 1i4tD1 ILE 33 HG13 -0.01 -0.05 -0.13 -0.04 1.21 0.98 1i4tD1 ILE 33 HG23 -0.05 -0.04 -0.08 -0.04 0.93 0.71 1i4tD1 ILE 33 HD13 -0.06 0.02 -0.13 -0.04 0.88 0.67 1i4tD1 PRO 34 HA 0.00 0.03 0.55 -0.51 4.44 4.51 1i4tD1 PRO 34 HB2 0.02 0.04 -0.06 -0.04 2.28 2.24 1i4tD1 PRO 34 HB3 0.03 0.06 0.04 -0.04 2.02 2.11 1i4tD1 PRO 34 HG2 0.02 -0.02 0.05 -0.04 2.03 2.04 1i4tD1 PRO 34 HG3 0.01 0.06 0.03 -0.04 2.03 2.08 1i4tD1 PRO 34 HD2 -0.04 -0.02 0.24 -0.04 3.68 3.82 1i4tD1 PRO 34 HD3 0.02 0.36 0.19 -0.04 3.65 4.18 1i4tD1 THR 35 H -0.02 0.10 0.12 -0.55 8.28 7.93 1i4tD1 THR 35 HA -0.04 -0.06 0.40 -0.75 4.39 3.93 1i4tD1 THR 35 HB -0.05 0.02 0.06 -0.04 4.32 4.31 1i4tD1 THR 35 HG23 -0.05 0.04 -0.10 -0.04 1.22 1.07 1i4tD1 VAL 36 H -0.07 0.05 0.05 -0.55 8.24 7.71 1i4tD1 VAL 36 HA -0.23 0.06 0.35 -0.75 4.13 3.56 1i4tD1 VAL 36 HB -0.14 0.02 0.03 -0.04 2.12 1.99 1i4tD1 VAL 36 HG13 -1.16 0.01 0.00 -0.04 0.97 -0.23 1i4tD1 VAL 36 HG23 -0.13 0.00 0.00 -0.04 0.95 0.78 1i4tD1 PHE 37 H -0.54 0.06 0.15 -0.55 8.34 7.45 1i4tD1 PHE 37 HA -0.05 -0.00 0.30 -0.75 4.62 4.11 1i4tD1 PHE 37 HB2 -0.04 0.13 -0.12 -0.04 3.15 3.08 1i4tD1 PHE 37 HB3 -0.04 0.04 0.16 -0.04 3.06 3.18 1i4tD1 PHE 37 HD2 -0.03 0.06 -0.10 -0.04 7.28 7.17 1i4tD1 PHE 37 HE2 -0.18 -0.04 -0.04 -0.04 7.38 7.09 1i4tD1 PHE 37 HZ 0.08 -0.04 -0.02 -0.04 7.32 7.30 1i4tD1 ASP 38 H -0.08 0.10 -0.50 -0.55 8.40 7.38 1i4tD1 ASP 38 HA -0.17 0.07 0.54 -0.75 4.63 4.31 1i4tD1 ASP 38 HB2 -0.15 0.33 0.03 -0.04 2.71 2.89 1i4tD1 ASP 38 HB3 -0.46 -0.05 -0.06 -0.04 2.70 2.08 1i4tD1 ASN 39 H -0.39 0.16 0.22 -0.55 8.53 7.97 1i4tD1 ASN 39 HA -0.25 0.09 0.96 -0.75 4.76 4.80 1i4tD1 ASN 39 HB2 -0.43 -0.05 0.09 -0.04 2.88 2.45 1i4tD1 ASN 39 HB3 -0.50 0.16 0.16 -0.04 2.79 2.58 1i4tD1 ASN 39 HD21 -0.47 0.03 -0.01 -0.04 7.03 6.54 1i4tD1 ASN 39 HD22 -0.47 -0.04 0.02 -0.04 7.74 7.20 1i4tD1 TYR 40 H 0.07 0.58 0.35 -0.55 8.29 8.74 1i4tD1 TYR 40 HA -0.05 0.18 1.01 -0.75 4.56 4.94 1i4tD1 TYR 40 HB2 0.02 -0.03 0.00 -0.04 3.06 3.00 1i4tD1 TYR 40 HB3 -0.03 0.05 0.08 -0.04 2.98 3.04 1i4tD1 TYR 40 HD2 -0.03 0.02 -0.09 -0.04 7.15 7.01 1i4tD1 TYR 40 HE2 -0.04 -0.01 -0.12 -0.04 6.85 6.64 1i4tD1 SER 41 H 0.08 0.26 0.27 -0.55 8.46 8.52 1i4tD1 SER 41 HA 0.10 0.26 1.01 -0.75 4.49 5.11 1i4tD1 SER 41 HB2 0.05 0.04 0.03 -0.04 3.95 4.02 1i4tD1 SER 41 HB3 0.04 -0.01 -0.08 -0.04 3.93 3.84 1i4tD1 ALA 42 H 0.06 0.66 0.36 -0.55 8.40 8.94 1i4tD1 ALA 42 HA -0.03 0.09 0.71 -0.75 4.34 4.36 1i4tD1 ALA 42 HB3 -0.07 0.02 -0.08 -0.04 1.41 1.24 1i4tD1 ASN 43 H -0.03 0.20 0.18 -0.55 8.53 8.34 1i4tD1 ASN 43 HA 0.02 0.35 1.08 -0.75 4.76 5.46 1i4tD1 ASN 43 HB2 -0.01 -0.04 0.19 -0.04 2.88 2.97 1i4tD1 ASN 43 HB3 0.00 0.02 0.02 -0.04 2.79 2.78 1i4tD1 ASN 43 HD21 -0.00 0.00 -0.05 -0.04 7.03 6.95 1i4tD1 ASN 43 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.68 1i4tD1 VAL 44 H 0.03 0.63 0.33 -0.55 8.24 8.69 1i4tD1 VAL 44 HA 0.01 0.16 0.97 -0.75 4.13 4.52 1i4tD1 VAL 44 HB 0.06 -0.02 -0.08 -0.04 2.12 2.04 1i4tD1 VAL 44 HG13 0.05 -0.01 -0.31 -0.04 0.97 0.66 1i4tD1 VAL 44 HG23 0.08 0.02 -0.09 -0.04 0.95 0.91 1i4tD1 MET 45 H 0.02 0.15 0.11 -0.55 8.47 8.20 1i4tD1 MET 45 HA 0.02 0.42 0.80 -0.75 4.52 5.01 1i4tD1 MET 45 HB2 0.01 -0.03 0.19 -0.04 2.15 2.28 1i4tD1 MET 45 HB3 0.01 -0.10 -0.01 -0.04 2.03 1.89 1i4tD1 MET 45 HG2 0.01 -0.01 -0.10 -0.04 2.63 2.48 1i4tD1 MET 45 HG3 0.01 -0.02 -0.03 -0.04 2.56 2.47 1i4tD1 MET 45 HE3 0.01 -0.02 -0.19 -0.04 2.10 1.85 1i4tD1 VAL 46 H 0.03 0.63 0.11 -0.55 8.24 8.46 1i4tD1 VAL 46 HA 0.03 0.09 0.85 -0.75 4.13 4.35 1i4tD1 VAL 46 HB 0.03 0.08 0.12 -0.04 2.12 2.31 1i4tD1 VAL 46 HG13 0.03 0.00 -0.10 -0.04 0.97 0.86 1i4tD1 VAL 46 HG23 0.05 0.01 -0.17 -0.04 0.95 0.79 1i4tD1 ASP 47 H 0.02 0.18 0.00 -0.55 8.40 8.06 1i4tD1 ASP 47 HA 0.01 -0.02 0.33 -0.75 4.63 4.20 1i4tD1 ASP 47 HB2 0.02 0.27 0.15 -0.04 2.71 3.10 1i4tD1 ASP 47 HB3 0.01 -0.00 0.11 -0.04 2.70 2.78 1i4tD1 GLY 48 H 0.01 0.06 -0.04 -0.55 8.43 7.92 1i4tD1 GLY 48 HA2 0.01 -0.03 0.23 -0.51 4.01 3.71 1i4tD1 GLY 48 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 1i4tD1 LYS 49 H 0.02 -0.05 -1.06 -0.55 8.42 6.77 1i4tD1 LYS 49 HA 0.01 0.24 0.95 -0.75 4.32 4.77 1i4tD1 LYS 49 HB2 0.02 0.09 0.02 -0.04 1.87 1.96 1i4tD1 LYS 49 HB3 0.02 0.03 -0.04 -0.04 1.79 1.76 1i4tD1 LYS 49 HG2 0.01 -0.06 -0.08 -0.04 1.46 1.29 1i4tD1 LYS 49 HG3 0.01 0.46 -0.08 -0.04 1.46 1.81 1i4tD1 LYS 49 HD2 0.02 0.06 0.04 -0.04 1.69 1.77 1i4tD1 LYS 49 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 1i4tD1 LYS 49 HE2 0.01 -0.06 0.00 -0.04 2.99 2.90 1i4tD1 LYS 49 HE3 0.01 -0.00 0.03 -0.04 2.99 2.99 1i4tD1 PRO 50 HA 0.02 0.04 0.65 -0.51 4.44 4.64 1i4tD1 PRO 50 HB2 0.01 0.07 0.13 -0.04 2.28 2.46 1i4tD1 PRO 50 HB3 0.01 -0.02 0.02 -0.04 2.02 1.99 1i4tD1 PRO 50 HG2 0.01 0.02 0.04 -0.04 2.03 2.06 1i4tD1 PRO 50 HG3 0.01 -0.02 -0.11 -0.04 2.03 1.87 1i4tD1 PRO 50 HD2 0.01 0.13 0.23 -0.04 3.68 4.01 1i4tD1 PRO 50 HD3 0.01 0.24 0.18 -0.04 3.65 4.05 1i4tD1 VAL 51 H 0.02 0.49 0.34 -0.55 8.24 8.54 1i4tD1 VAL 51 HA 0.03 0.40 1.12 -0.75 4.13 4.92 1i4tD1 VAL 51 HB 0.04 -0.04 0.13 -0.04 2.12 2.21 1i4tD1 VAL 51 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.73 1i4tD1 VAL 51 HG23 0.03 0.00 -0.21 -0.04 0.95 0.73 1i4tD1 ASN 52 H 0.03 0.88 0.32 -0.55 8.53 9.21 1i4tD1 ASN 52 HA 0.03 0.04 0.85 -0.75 4.76 4.93 1i4tD1 ASN 52 HB2 0.03 -0.01 0.04 -0.04 2.88 2.89 1i4tD1 ASN 52 HB3 0.04 0.07 0.22 -0.04 2.79 3.08 1i4tD1 ASN 52 HD21 0.03 -0.04 -0.07 -0.04 7.03 6.90 1i4tD1 ASN 52 HD22 0.02 0.01 -0.05 -0.04 7.74 7.68 1i4tD1 LEU 53 H 0.06 0.84 0.37 -0.55 8.37 9.09 1i4tD1 LEU 53 HA 0.09 0.19 1.01 -0.75 4.35 4.89 1i4tD1 LEU 53 HB2 0.10 -0.02 -0.03 -0.04 1.64 1.65 1i4tD1 LEU 53 HB3 0.12 -0.03 0.18 -0.04 1.64 1.87 1i4tD1 LEU 53 HG 0.18 -0.03 -0.36 -0.04 1.64 1.40 1i4tD1 LEU 53 HD13 0.11 0.04 -0.09 -0.04 0.93 0.94 1i4tD1 LEU 53 HD23 0.25 -0.02 -0.14 -0.04 0.89 0.93 1i4tD1 GLY 54 H 0.12 0.81 0.46 -0.55 8.43 9.28 1i4tD1 GLY 54 HA2 0.16 0.05 0.86 -0.51 4.01 4.57 1i4tD1 GLY 54 HA3 0.23 0.02 0.41 -0.51 4.01 4.17 1i4tD1 LEU 55 H 0.19 0.78 0.52 -0.55 8.37 9.31 1i4tD1 LEU 55 HA 0.31 0.38 1.14 -0.75 4.35 5.42 1i4tD1 LEU 55 HB2 0.24 -0.00 0.09 -0.04 1.64 1.92 1i4tD1 LEU 55 HB3 0.26 -0.09 -0.04 -0.04 1.64 1.74 1i4tD1 LEU 55 HG 0.20 0.04 -0.37 -0.04 1.64 1.47 1i4tD1 LEU 55 HD13 0.15 -0.03 -0.19 -0.04 0.93 0.82 1i4tD1 LEU 55 HD23 0.34 0.03 -0.18 -0.04 0.89 1.04 1i4tD1 TRP 56 H 0.46 0.82 0.45 -0.55 7.97 9.15 1i4tD1 TRP 56 HA 0.07 0.09 1.01 -0.75 4.62 5.04 1i4tD1 TRP 56 HB2 0.04 -0.05 0.09 -0.04 3.23 3.27 1i4tD1 TRP 56 HB3 0.05 0.05 -0.03 -0.04 3.23 3.26 1i4tD1 TRP 56 HD1 0.03 -0.06 -0.51 -0.04 7.22 6.64 1i4tD1 TRP 56 HE1 0.01 -0.04 -0.13 -0.04 10.20 10.00 1i4tD1 TRP 56 HE3 0.02 -0.05 -0.01 -0.04 7.59 7.51 1i4tD1 TRP 56 HZ2 0.00 -0.04 -0.05 -0.04 7.44 7.31 1i4tD1 TRP 56 HZ3 -0.01 -0.04 -0.01 -0.04 7.13 7.03 1i4tD1 TRP 56 HH2 -0.00 -0.03 -0.03 -0.04 7.19 7.09 1i4tD1 ASP 57 H 0.10 0.22 0.23 -0.55 8.40 8.40 1i4tD1 ASP 57 HA 0.14 0.09 0.79 -0.75 4.63 4.89 1i4tD1 ASP 57 HB2 0.21 0.03 0.10 -0.04 2.71 3.01 1i4tD1 ASP 57 HB3 0.10 0.10 0.04 -0.04 2.70 2.89 1i4tD1 THR 58 H 0.07 0.13 0.21 -0.55 8.28 8.14 1i4tD1 THR 58 HA 0.12 0.28 0.89 -0.75 4.39 4.93 1i4tD1 THR 58 HB 0.12 -0.08 0.12 -0.04 4.32 4.44 1i4tD1 THR 58 HG23 0.20 0.04 -0.27 -0.04 1.22 1.14 1i4tD1 ALA 59 H 0.09 0.29 0.15 -0.55 8.40 8.38 1i4tD1 ALA 59 HA -0.04 0.07 0.87 -0.75 4.34 4.49 1i4tD1 ALA 59 HB3 -0.30 0.02 0.05 -0.04 1.41 1.15 1i4tD1 GLY 60 H 0.07 0.08 0.15 -0.55 8.43 8.19 1i4tD1 GLY 60 HA2 0.47 0.25 0.54 -0.51 4.01 4.76 1i4tD1 GLY 60 HA3 0.26 -0.08 0.31 -0.51 4.01 3.99 1i4tD1 LEU 61 H 0.19 0.08 -0.09 -0.55 8.37 8.00 1i4tD1 LEU 61 HA 0.16 0.16 0.76 -0.75 4.35 4.68 1i4tD1 LEU 61 HB2 0.31 0.00 0.08 -0.04 1.64 1.99 1i4tD1 LEU 61 HB3 0.16 0.06 0.08 -0.04 1.64 1.89 1i4tD1 LEU 61 HG 0.12 -0.10 0.07 -0.04 1.64 1.69 1i4tD1 LEU 61 HD13 0.14 0.04 0.01 -0.04 0.93 1.07 1i4tD1 LEU 61 HD23 0.11 0.00 -0.11 -0.04 0.89 0.86 1i4tD1 GLU 62 H 0.09 0.20 0.17 -0.55 8.60 8.52 1i4tD1 GLU 62 HA 0.06 0.10 0.31 -0.75 4.29 4.01 1i4tD1 GLU 62 HB2 0.04 -0.04 0.08 -0.04 2.09 2.12 1i4tD1 GLU 62 HB3 0.01 0.07 -0.00 -0.04 1.99 2.03 1i4tD1 GLU 62 HG2 -0.02 0.06 0.09 -0.04 2.34 2.43 1i4tD1 GLU 62 HG3 0.02 -0.05 0.15 -0.04 2.34 2.42 1i4tD1 ASP 63 H 0.11 0.01 -0.46 -0.55 8.40 7.51 1i4tD1 ASP 63 HA -0.04 0.08 0.38 -0.75 4.63 4.30 1i4tD1 ASP 63 HB2 -0.13 0.02 -0.05 -0.04 2.71 2.51 1i4tD1 ASP 63 HB3 -0.14 0.05 0.08 -0.04 2.70 2.66 1i4tD1 TYR 64 H 0.32 0.64 -0.25 -0.55 8.29 8.44 1i4tD1 TYR 64 HA 0.03 0.16 0.80 -0.75 4.56 4.79 1i4tD1 TYR 64 HB2 0.12 0.05 -0.03 -0.04 3.06 3.17 1i4tD1 TYR 64 HB3 0.07 0.03 0.09 -0.04 2.98 3.13 1i4tD1 TYR 64 HD2 0.03 0.06 -0.02 -0.04 7.15 7.19 1i4tD1 TYR 64 HE2 -0.03 0.01 -0.03 -0.04 6.85 6.76 1i4tD1 ASP 65 H 0.08 0.60 -0.23 -0.55 8.40 8.31 1i4tD1 ASP 65 HA 0.13 0.03 0.34 -0.75 4.63 4.38 1i4tD1 ASP 65 HB2 0.03 0.19 0.17 -0.04 2.71 3.06 1i4tD1 ASP 65 HB3 0.02 0.01 -0.04 -0.04 2.70 2.65 1i4tD1 ARG 66 H 0.01 0.13 -0.22 -0.55 8.46 7.81 1i4tD1 ARG 66 HA 0.01 0.13 0.47 -0.75 4.34 4.19 1i4tD1 ARG 66 HB2 -0.03 -0.00 0.08 -0.04 1.90 1.90 1i4tD1 ARG 66 HB3 -0.02 0.04 -0.01 -0.04 1.80 1.77 1i4tD1 ARG 66 HG2 -0.02 0.01 0.02 -0.04 1.67 1.64 1i4tD1 ARG 66 HG3 -0.01 0.03 0.01 -0.04 1.67 1.65 1i4tD1 ARG 66 HD2 -0.01 -0.11 0.02 -0.04 3.22 3.08 1i4tD1 ARG 66 HD3 -0.04 0.05 0.03 -0.04 3.22 3.22 1i4tD1 LEU 67 H 0.01 0.10 -0.23 -0.55 8.37 7.71 1i4tD1 LEU 67 HA -0.02 0.25 0.94 -0.75 4.35 4.76 1i4tD1 LEU 67 HB2 -0.01 0.03 0.18 -0.04 1.64 1.80 1i4tD1 LEU 67 HB3 -0.02 -0.01 -0.00 -0.04 1.64 1.57 1i4tD1 LEU 67 HG 0.06 0.04 -0.01 -0.04 1.64 1.69 1i4tD1 LEU 67 HD13 -0.05 0.00 0.02 -0.04 0.93 0.87 1i4tD1 LEU 67 HD23 -0.07 -0.03 0.03 -0.04 0.89 0.78 1i4tD1 ARG 68 H -0.01 0.32 -0.43 -0.55 8.46 7.79 1i4tD1 ARG 68 HA -0.04 0.13 0.78 -0.75 4.34 4.45 1i4tD1 ARG 68 HB2 0.08 0.13 0.11 -0.04 1.90 2.19 1i4tD1 ARG 68 HB3 -0.04 -0.02 -0.08 -0.04 1.80 1.61 1i4tD1 ARG 68 HG2 0.09 -0.05 0.07 -0.04 1.67 1.74 1i4tD1 ARG 68 HG3 0.20 0.07 -0.06 -0.04 1.67 1.83 1i4tD1 ARG 68 HD2 0.40 0.02 -0.08 -0.04 3.22 3.53 1i4tD1 ARG 68 HD3 0.24 -0.06 -0.04 -0.04 3.22 3.31 1i4tD1 PRO 69 HA -1.05 0.05 0.38 -0.51 4.44 3.31 1i4tD1 PRO 69 HB2 -0.28 0.07 -0.00 -0.04 2.28 2.03 1i4tD1 PRO 69 HB3 -1.18 0.06 0.08 -0.04 2.02 0.93 1i4tD1 PRO 69 HG2 0.09 0.09 0.07 -0.04 2.03 2.24 1i4tD1 PRO 69 HG3 0.15 -0.00 0.03 -0.04 2.03 2.16 1i4tD1 PRO 69 HD2 -0.07 0.26 0.05 -0.04 3.68 3.88 1i4tD1 PRO 69 HD3 -0.01 0.13 0.17 -0.04 3.65 3.89 1i4tD1 LEU 70 H -0.17 0.07 -0.89 -0.55 8.37 6.84 1i4tD1 LEU 70 HA -0.06 0.08 0.35 -0.75 4.35 3.96 1i4tD1 LEU 70 HB2 -0.02 0.11 -0.10 -0.04 1.64 1.59 1i4tD1 LEU 70 HB3 0.01 0.00 -0.00 -0.04 1.64 1.61 1i4tD1 LEU 70 HG -0.05 -0.02 -0.04 -0.04 1.64 1.49 1i4tD1 LEU 70 HD13 -0.01 -0.00 0.00 -0.04 0.93 0.88 1i4tD1 LEU 70 HD23 -0.02 0.00 -0.03 -0.04 0.89 0.81 1i4tD1 SER 71 H -0.20 0.49 -0.29 -0.55 8.46 7.90 1i4tD1 SER 71 HA 0.06 0.14 0.62 -0.75 4.49 4.56 1i4tD1 SER 71 HB2 0.68 -0.04 0.03 -0.04 3.95 4.58 1i4tD1 SER 71 HB3 0.27 -0.04 0.03 -0.04 3.93 4.15 1i4tD1 TYR 72 H -0.19 0.18 -0.37 -0.55 8.29 7.36 1i4tD1 TYR 72 HA -0.04 0.01 0.37 -0.75 4.56 4.15 1i4tD1 TYR 72 HB2 -0.03 0.22 0.11 -0.04 3.06 3.32 1i4tD1 TYR 72 HB3 0.23 -0.05 -0.06 -0.04 2.98 3.06 1i4tD1 TYR 72 HD2 0.02 0.06 -0.11 -0.04 7.15 7.08 1i4tD1 TYR 72 HE2 0.24 -0.03 -0.18 -0.04 6.85 6.83 1i4tD1 PRO 73 HA 0.02 -0.06 0.37 -0.51 4.44 4.26 1i4tD1 PRO 73 HB2 -0.02 0.00 -0.06 -0.04 2.28 2.15 1i4tD1 PRO 73 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 1i4tD1 PRO 73 HG2 -0.06 0.09 -0.10 -0.04 2.03 1.92 1i4tD1 PRO 73 HG3 -0.01 -0.02 0.01 -0.04 2.03 1.97 1i4tD1 PRO 73 HD2 -0.04 -0.06 -0.45 -0.04 3.68 3.08 1i4tD1 PRO 73 HD3 0.02 0.14 0.10 -0.04 3.65 3.87 1i4tD1 GLN 74 H -0.03 0.07 0.17 -0.55 8.47 8.13 1i4tD1 GLN 74 HA -0.05 -0.00 0.34 -0.75 4.36 3.89 1i4tD1 GLN 74 HB2 -0.12 0.29 -0.08 -0.04 2.15 2.20 1i4tD1 GLN 74 HB3 -0.08 -0.04 0.23 -0.04 2.02 2.09 1i4tD1 GLN 74 HG2 -0.03 -0.07 -0.11 -0.04 2.40 2.15 1i4tD1 GLN 74 HG3 -0.03 -0.02 -0.07 -0.04 2.39 2.23 1i4tD1 GLN 74 HE21 -0.01 -0.01 0.02 -0.04 6.97 6.93 1i4tD1 GLN 74 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1i4tD1 THR 75 H -0.10 0.07 -0.02 -0.55 8.28 7.68 1i4tD1 THR 75 HA -0.30 0.13 0.77 -0.75 4.39 4.24 1i4tD1 THR 75 HB -0.32 -0.07 0.02 -0.04 4.32 3.91 1i4tD1 THR 75 HG23 -0.86 -0.10 -0.02 -0.04 1.22 0.21 1i4tD1 ASP 76 H -0.21 0.63 0.40 -0.55 8.40 8.68 1i4tD1 ASP 76 HA -0.07 0.22 1.00 -0.75 4.63 5.02 1i4tD1 ASP 76 HB2 -0.06 -0.03 0.08 -0.04 2.71 2.66 1i4tD1 ASP 76 HB3 -0.03 0.03 0.16 -0.04 2.70 2.82 1i4tD1 VAL 77 H -0.27 0.13 0.16 -0.55 8.24 7.70 1i4tD1 VAL 77 HA -0.02 0.24 0.49 -0.75 4.13 4.08 1i4tD1 VAL 77 HB -0.02 0.30 0.08 -0.04 2.12 2.43 1i4tD1 VAL 77 HG13 -0.05 -0.07 -0.22 -0.04 0.97 0.59 1i4tD1 VAL 77 HG23 -0.01 -0.03 -0.20 -0.04 0.95 0.67 1i4tD1 PHE 78 H 0.17 0.59 0.28 -0.55 8.34 8.83 1i4tD1 PHE 78 HA -0.03 0.24 1.01 -0.75 4.62 5.08 1i4tD1 PHE 78 HB2 -0.03 0.04 0.08 -0.04 3.15 3.20 1i4tD1 PHE 78 HB3 -0.04 -0.12 -0.02 -0.04 3.06 2.85 1i4tD1 PHE 78 HD2 -0.06 0.02 -0.09 -0.04 7.28 7.11 1i4tD1 PHE 78 HE2 -0.18 0.02 -0.08 -0.04 7.38 7.10 1i4tD1 PHE 78 HZ -0.28 0.03 -0.03 -0.04 7.32 7.00 1i4tD1 LEU 79 H 0.13 0.52 0.29 -0.55 8.37 8.76 1i4tD1 LEU 79 HA 0.02 0.34 1.01 -0.75 4.35 4.97 1i4tD1 LEU 79 HB2 -0.05 -0.13 0.20 -0.04 1.64 1.62 1i4tD1 LEU 79 HB3 -0.10 -0.01 -0.04 -0.04 1.64 1.44 1i4tD1 LEU 79 HG -0.05 0.08 -0.29 -0.04 1.64 1.33 1i4tD1 LEU 79 HD13 -0.29 -0.03 -0.19 -0.04 0.93 0.38 1i4tD1 LEU 79 HD23 -0.12 0.04 -0.37 -0.04 0.89 0.40 1i4tD1 ILE 80 H 0.06 0.28 0.08 -0.55 8.25 8.12 1i4tD1 ILE 80 HA -0.11 -0.01 0.47 -0.75 4.18 3.78 1i4tD1 ILE 80 HB 0.11 -0.01 0.11 -0.04 1.89 2.05 1i4tD1 ILE 80 HG12 0.04 -0.03 -0.10 -0.04 1.49 1.35 1i4tD1 ILE 80 HG13 0.07 0.01 -0.06 -0.04 1.21 1.18 1i4tD1 ILE 80 HG23 0.13 -0.00 -0.08 -0.04 0.93 0.94 1i4tD1 ILE 80 HD13 0.15 0.02 -0.10 -0.04 0.88 0.91 1i4tD1 CYS 81 H -0.18 0.42 0.38 -0.55 8.50 8.58 1i4tD1 CYS 81 HA 0.04 0.25 1.05 -0.75 4.58 5.17 1i4tD1 CYS 81 HB2 -0.09 -0.00 0.03 -0.04 2.97 2.86 1i4tD1 CYS 81 HB3 -0.07 -0.13 -0.03 -0.04 2.97 2.70 1i4tD1 PHE 82 H -0.20 0.41 0.33 -0.55 8.34 8.33 1i4tD1 PHE 82 HA 0.11 0.03 0.48 -0.75 4.62 4.48 1i4tD1 PHE 82 HB2 0.22 -0.10 0.01 -0.04 3.15 3.25 1i4tD1 PHE 82 HB3 0.19 0.11 -0.20 -0.04 3.06 3.11 1i4tD1 PHE 82 HD2 0.16 0.03 -0.25 -0.04 7.28 7.17 1i4tD1 PHE 82 HE2 0.04 0.02 -0.17 -0.04 7.38 7.23 1i4tD1 PHE 82 HZ 0.12 0.04 -0.11 -0.04 7.32 7.33 1i4tD1 SER 83 H 0.23 0.11 0.19 -0.55 8.46 8.45 1i4tD1 SER 83 HA -0.10 0.51 1.06 -0.75 4.49 5.22 1i4tD1 SER 83 HB2 0.05 0.06 0.12 -0.04 3.95 4.13 1i4tD1 SER 83 HB3 0.10 -0.06 0.20 -0.04 3.93 4.13 1i4tD1 LEU 84 H -0.09 0.53 0.18 -0.55 8.37 8.45 1i4tD1 LEU 84 HA 0.11 0.10 0.42 -0.75 4.35 4.23 1i4tD1 LEU 84 HB2 -0.02 0.17 -0.03 -0.04 1.64 1.73 1i4tD1 LEU 84 HB3 0.01 0.04 0.11 -0.04 1.64 1.77 1i4tD1 LEU 84 HG -0.19 -0.03 -0.21 -0.04 1.64 1.16 1i4tD1 LEU 84 HD13 -0.05 -0.01 -0.15 -0.04 0.93 0.68 1i4tD1 LEU 84 HD23 0.08 0.04 -0.05 -0.04 0.89 0.92 1i4tD1 VAL 85 H 0.04 0.01 -0.39 -0.55 8.24 7.34 1i4tD1 VAL 85 HA 0.03 0.22 0.72 -0.75 4.13 4.35 1i4tD1 VAL 85 HB 0.04 -0.06 -0.01 -0.04 2.12 2.05 1i4tD1 VAL 85 HG13 0.02 0.01 0.14 -0.04 0.97 1.10 1i4tD1 VAL 85 HG23 0.01 0.01 -0.09 -0.04 0.95 0.84 1i4tD1 SER 86 H 0.11 0.43 -0.39 -0.55 8.46 8.06 1i4tD1 SER 86 HA 0.08 0.28 0.98 -0.75 4.49 5.08 1i4tD1 SER 86 HB2 0.09 0.08 -0.04 -0.04 3.95 4.04 1i4tD1 SER 86 HB3 0.13 -0.08 0.23 -0.04 3.93 4.17 1i4tD1 PRO 87 HA 0.17 0.09 0.40 -0.51 4.44 4.59 1i4tD1 PRO 87 HB2 0.09 0.04 0.01 -0.04 2.28 2.37 1i4tD1 PRO 87 HB3 0.07 0.25 0.11 -0.04 2.02 2.41 1i4tD1 PRO 87 HG2 0.07 -0.09 0.10 -0.04 2.03 2.06 1i4tD1 PRO 87 HG3 0.05 0.08 0.07 -0.04 2.03 2.20 1i4tD1 PRO 87 HD2 0.07 0.12 0.18 -0.04 3.68 4.01 1i4tD1 PRO 87 HD3 0.06 0.26 -0.14 -0.04 3.65 3.79 1i4tD1 ALA 88 H 0.09 0.15 -0.15 -0.55 8.40 7.94 1i4tD1 ALA 88 HA 0.07 0.10 0.35 -0.75 4.34 4.10 1i4tD1 ALA 88 HB3 0.07 0.01 0.05 -0.04 1.41 1.50 1i4tD1 SER 89 H 0.15 0.15 -0.32 -0.55 8.46 7.90 1i4tD1 SER 89 HA 0.17 0.03 0.47 -0.75 4.49 4.41 1i4tD1 SER 89 HB2 0.27 0.15 0.29 -0.04 3.95 4.62 1i4tD1 SER 89 HB3 0.28 -0.03 0.10 -0.04 3.93 4.23 1i4tD1 PHE 90 H 0.35 0.42 0.07 -0.55 8.34 8.63 1i4tD1 PHE 90 HA -0.19 -0.03 0.33 -0.75 4.62 3.97 1i4tD1 PHE 90 HB2 0.04 0.04 0.07 -0.04 3.15 3.26 1i4tD1 PHE 90 HB3 -0.03 0.19 0.14 -0.04 3.06 3.32 1i4tD1 PHE 90 HD2 -0.91 0.00 -0.03 -0.04 7.28 6.30 1i4tD1 PHE 90 HE2 -0.36 -0.06 -0.10 -0.04 7.38 6.82 1i4tD1 PHE 90 HZ -0.22 -0.32 -0.39 -0.04 7.32 6.35 1i4tD1 GLU 91 H 0.04 0.44 -0.37 -0.55 8.60 8.16 1i4tD1 GLU 91 HA -0.38 0.02 0.41 -0.75 4.29 3.58 1i4tD1 GLU 91 HB2 -0.03 0.05 0.11 -0.04 2.09 2.18 1i4tD1 GLU 91 HB3 -0.03 0.14 0.12 -0.04 1.99 2.19 1i4tD1 GLU 91 HG2 -0.05 0.02 0.02 -0.04 2.34 2.29 1i4tD1 GLU 91 HG3 -0.08 -0.05 -0.07 -0.04 2.34 2.10 1i4tD1 ASN 92 H 0.00 0.63 0.03 -0.55 8.53 8.66 1i4tD1 ASN 92 HA -0.09 -0.02 0.53 -0.75 4.76 4.42 1i4tD1 ASN 92 HB2 0.12 0.15 0.24 -0.04 2.88 3.34 1i4tD1 ASN 92 HB3 -0.13 -0.16 0.19 -0.04 2.79 2.66 1i4tD1 ASN 92 HD21 -0.04 0.03 0.04 -0.04 7.03 7.02 1i4tD1 ASN 92 HD22 -0.10 -0.06 0.07 -0.04 7.74 7.60 1i4tD1 VAL 93 H -0.07 0.59 -0.53 -0.55 8.24 7.69 1i4tD1 VAL 93 HA 0.36 -0.07 0.40 -0.75 4.13 4.06 1i4tD1 VAL 93 HB -0.32 0.21 0.13 -0.04 2.12 2.09 1i4tD1 VAL 93 HG13 -0.01 -0.02 -0.16 -0.04 0.97 0.74 1i4tD1 VAL 93 HG23 0.04 -0.02 -0.04 -0.04 0.95 0.89 1i4tD1 ARG 94 H -0.15 0.38 -0.12 -0.55 8.46 8.02 1i4tD1 ARG 94 HA 0.02 0.12 0.69 -0.75 4.34 4.42 1i4tD1 ARG 94 HB2 -0.11 0.05 0.02 -0.04 1.90 1.82 1i4tD1 ARG 94 HB3 -0.20 -0.05 0.02 -0.04 1.80 1.53 1i4tD1 ARG 94 HG2 -0.20 0.21 0.22 -0.04 1.67 1.86 1i4tD1 ARG 94 HG3 -0.10 0.04 -0.15 -0.04 1.67 1.41 1i4tD1 ARG 94 HD2 -0.13 -0.02 0.01 -0.04 3.22 3.03 1i4tD1 ARG 94 HD3 -0.11 0.02 -0.04 -0.04 3.22 3.05 1i4tD1 ALA 95 H -0.09 0.25 0.08 -0.55 8.40 8.09 1i4tD1 ALA 95 HA -0.07 0.10 0.43 -0.75 4.34 4.04 1i4tD1 ALA 95 HB3 -0.10 -0.04 0.10 -0.04 1.41 1.33 1i4tD1 LYS 96 H -0.20 0.56 0.02 -0.55 8.42 8.24 1i4tD1 LYS 96 HA -0.23 0.28 1.08 -0.75 4.32 4.70 1i4tD1 LYS 96 HB2 -0.39 -0.01 -0.02 -0.04 1.87 1.40 1i4tD1 LYS 96 HB3 -0.86 -0.05 0.18 -0.04 1.79 1.02 1i4tD1 LYS 96 HG2 -1.12 -0.01 -0.27 -0.04 1.46 0.01 1i4tD1 LYS 96 HG3 -0.45 0.05 0.00 -0.04 1.46 1.03 1i4tD1 LYS 96 HD2 -0.42 -0.00 0.01 -0.04 1.69 1.24 1i4tD1 LYS 96 HD3 -1.08 -0.07 0.01 -0.04 1.68 0.50 1i4tD1 LYS 96 HE2 -0.75 0.00 -0.07 -0.04 2.99 2.12 1i4tD1 LYS 96 HE3 -0.30 0.04 -0.03 -0.04 2.99 2.66 1i4tD1 TRP 97 H -0.39 0.27 0.14 -0.55 7.97 7.45 1i4tD1 TRP 97 HA 0.01 0.01 0.43 -0.75 4.62 4.31 1i4tD1 TRP 97 HB2 0.04 0.14 0.22 -0.04 3.23 3.59 1i4tD1 TRP 97 HB3 0.03 -0.01 0.01 -0.04 3.23 3.21 1i4tD1 TRP 97 HD1 0.06 0.11 -0.07 -0.04 7.22 7.28 1i4tD1 TRP 97 HE1 0.08 -0.30 0.22 -0.04 10.20 10.16 1i4tD1 TRP 97 HE3 0.07 0.07 -0.01 -0.04 7.59 7.68 1i4tD1 TRP 97 HZ2 0.08 -0.04 -0.12 -0.04 7.44 7.31 1i4tD1 TRP 97 HZ3 0.15 0.11 -0.07 -0.04 7.13 7.28 1i4tD1 TRP 97 HH2 0.10 0.12 -0.07 -0.04 7.19 7.30 1i4tD1 TYR 98 H 0.27 0.56 0.07 -0.55 8.29 8.64 1i4tD1 TYR 98 HA 0.01 -0.04 0.34 -0.75 4.56 4.11 1i4tD1 TYR 98 HB2 0.00 -0.02 0.14 -0.04 3.06 3.14 1i4tD1 TYR 98 HB3 -0.02 0.09 0.17 -0.04 2.98 3.18 1i4tD1 TYR 98 HD2 -0.03 -0.01 -0.04 -0.04 7.15 7.03 1i4tD1 TYR 98 HE2 -0.03 0.01 -0.06 -0.04 6.85 6.73 1i4tD1 PRO 99 HA -0.35 0.06 0.42 -0.51 4.44 4.06 1i4tD1 PRO 99 HB2 -0.09 0.06 0.01 -0.04 2.28 2.21 1i4tD1 PRO 99 HB3 -0.08 -0.01 0.04 -0.04 2.02 1.92 1i4tD1 PRO 99 HG2 -0.02 0.17 -0.05 -0.04 2.03 2.09 1i4tD1 PRO 99 HG3 0.05 -0.01 -0.01 -0.04 2.03 2.02 1i4tD1 PRO 99 HD2 -0.01 0.02 -0.77 -0.04 3.68 2.87 1i4tD1 PRO 99 HD3 0.19 0.10 -0.10 -0.04 3.65 3.80 1i4tD1 GLU 100 H -0.06 0.46 -0.13 -0.55 8.60 8.32 1i4tD1 GLU 100 HA -0.09 0.04 0.42 -0.75 4.29 3.91 1i4tD1 GLU 100 HB2 -0.02 0.13 0.14 -0.04 2.09 2.30 1i4tD1 GLU 100 HB3 0.16 -0.07 0.12 -0.04 1.99 2.17 1i4tD1 GLU 100 HG2 0.31 0.00 -0.11 -0.04 2.34 2.49 1i4tD1 GLU 100 HG3 0.02 0.00 0.02 -0.04 2.34 2.35 1i4tD1 VAL 101 H -0.07 0.53 0.04 -0.55 8.24 8.18 1i4tD1 VAL 101 HA -0.65 -0.01 0.32 -0.75 4.13 3.03 1i4tD1 VAL 101 HB -0.32 0.11 0.03 -0.04 2.12 1.90 1i4tD1 VAL 101 HG13 -1.37 0.00 -0.11 -0.04 0.97 -0.55 1i4tD1 VAL 101 HG23 -0.35 -0.01 -0.02 -0.04 0.95 0.53 1i4tD1 ARG 102 H -0.27 0.38 -0.47 -0.55 8.46 7.54 1i4tD1 ARG 102 HA -0.18 0.07 0.21 -0.75 4.34 3.69 1i4tD1 ARG 102 HB2 -0.38 0.13 0.08 -0.04 1.90 1.69 1i4tD1 ARG 102 HB3 -0.23 -0.05 -0.06 -0.04 1.80 1.42 1i4tD1 ARG 102 HG2 -0.40 0.04 0.01 -0.04 1.67 1.28 1i4tD1 ARG 102 HG3 -0.57 -0.03 -0.03 -0.04 1.67 1.00 1i4tD1 ARG 102 HD2 -0.10 -0.04 0.01 -0.04 3.22 3.05 1i4tD1 ARG 102 HD3 -0.13 0.07 -0.06 -0.04 3.22 3.07 1i4tD1 HIS 103 H -0.11 0.49 -0.05 -0.55 8.41 8.20 1i4tD1 HIS 103 HA -0.19 -0.04 0.38 -0.75 4.63 4.03 1i4tD1 HIS 103 HB2 -0.22 0.03 0.15 -0.04 3.26 3.18 1i4tD1 HIS 103 HB3 -0.40 0.12 0.21 -0.04 3.20 3.08 1i4tD1 HIS 103 HD2 -0.13 -0.03 0.02 -0.04 6.97 6.78 1i4tD1 HIS 103 HE1 -0.07 -0.04 -0.01 -0.04 7.75 7.58 1i4tD1 HIS 104 H -0.03 0.23 -0.62 -0.55 8.41 7.45 1i4tD1 HIS 104 HA 0.11 0.13 0.86 -0.75 4.63 4.98 1i4tD1 HIS 104 HB2 0.04 0.05 0.06 -0.04 3.26 3.36 1i4tD1 HIS 104 HB3 0.18 -0.04 -0.03 -0.04 3.20 3.27 1i4tD1 HIS 104 HD2 0.24 -0.01 -0.14 -0.04 6.97 7.02 1i4tD1 HIS 104 HE1 0.06 -0.03 -0.03 -0.04 7.75 7.71 1i4tD1 CYS 105 H -0.02 0.61 0.10 -0.55 8.50 8.65 1i4tD1 CYS 105 HA 0.06 0.22 0.93 -0.75 4.58 5.03 1i4tD1 CYS 105 HB2 0.11 0.03 0.18 -0.04 2.97 3.25 1i4tD1 CYS 105 HB3 0.14 -0.07 0.09 -0.04 2.97 3.09 1i4tD1 PRO 106 HA -0.05 0.02 0.60 -0.51 4.44 4.50 1i4tD1 PRO 106 HB2 -0.05 -0.06 0.17 -0.04 2.28 2.30 1i4tD1 PRO 106 HB3 -0.09 0.16 0.09 -0.04 2.02 2.14 1i4tD1 PRO 106 HG2 -0.03 -0.04 0.09 -0.04 2.03 2.01 1i4tD1 PRO 106 HG3 -0.06 0.01 0.03 -0.04 2.03 1.97 1i4tD1 PRO 106 HD2 0.00 0.10 -0.05 -0.04 3.68 3.70 1i4tD1 PRO 106 HD3 -0.04 0.28 -0.45 -0.04 3.65 3.40 1i4tD1 ASN 107 H 0.01 0.03 0.16 -0.55 8.53 8.19 1i4tD1 ASN 107 HA 0.01 0.01 0.26 -0.75 4.76 4.29 1i4tD1 ASN 107 HB2 0.01 -0.05 -0.37 -0.04 2.88 2.43 1i4tD1 ASN 107 HB3 0.02 -0.03 0.11 -0.04 2.79 2.84 1i4tD1 ASN 107 HD21 -0.00 -0.09 0.07 -0.04 7.03 6.97 1i4tD1 ASN 107 HD22 0.00 -0.08 -0.01 -0.04 7.74 7.62 1i4tD1 THR 108 H 0.05 0.05 0.18 -0.55 8.28 8.01 1i4tD1 THR 108 HA 0.06 0.28 0.83 -0.75 4.39 4.81 1i4tD1 THR 108 HB 0.24 -0.00 0.06 -0.04 4.32 4.58 1i4tD1 THR 108 HG23 0.12 0.03 -0.28 -0.04 1.22 1.04 1i4tD1 PRO 109 HA 0.06 0.00 0.51 -0.51 4.44 4.50 1i4tD1 PRO 109 HB2 0.03 -0.05 0.04 -0.04 2.28 2.26 1i4tD1 PRO 109 HB3 0.03 0.07 0.16 -0.04 2.02 2.24 1i4tD1 PRO 109 HG2 0.02 -0.08 0.23 -0.04 2.03 2.17 1i4tD1 PRO 109 HG3 0.01 0.22 0.15 -0.04 2.03 2.38 1i4tD1 PRO 109 HD2 0.03 0.07 0.16 -0.04 3.68 3.91 1i4tD1 PRO 109 HD3 0.03 0.20 0.24 -0.04 3.65 4.07 1i4tD1 ILE 110 H 0.07 0.16 0.27 -0.55 8.25 8.20 1i4tD1 ILE 110 HA 0.13 0.22 0.99 -0.75 4.18 4.77 1i4tD1 ILE 110 HB 0.09 -0.06 0.02 -0.04 1.89 1.90 1i4tD1 ILE 110 HG12 0.07 -0.03 -0.13 -0.04 1.49 1.36 1i4tD1 ILE 110 HG13 0.08 0.25 -0.09 -0.04 1.21 1.42 1i4tD1 ILE 110 HG23 0.10 -0.03 -0.12 -0.04 0.93 0.84 1i4tD1 ILE 110 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.81 1i4tD1 ILE 111 H 0.07 0.50 0.30 -0.55 8.25 8.57 1i4tD1 ILE 111 HA 0.06 0.10 0.95 -0.75 4.18 4.53 1i4tD1 ILE 111 HB 0.01 0.03 -0.18 -0.04 1.89 1.70 1i4tD1 ILE 111 HG12 -0.01 0.09 -0.31 -0.04 1.49 1.22 1i4tD1 ILE 111 HG13 0.01 -0.04 -0.16 -0.04 1.21 0.98 1i4tD1 ILE 111 HG23 -0.04 0.10 0.02 -0.04 0.93 0.97 1i4tD1 ILE 111 HD13 -0.08 -0.02 -0.19 -0.04 0.88 0.54 1i4tD1 LEU 112 H 0.12 0.45 0.35 -0.55 8.37 8.75 1i4tD1 LEU 112 HA 0.16 0.23 0.84 -0.75 4.35 4.83 1i4tD1 LEU 112 HB2 0.13 -0.05 0.12 -0.04 1.64 1.80 1i4tD1 LEU 112 HB3 0.34 -0.00 0.21 -0.04 1.64 2.15 1i4tD1 LEU 112 HG 0.66 0.04 -0.07 -0.04 1.64 2.22 1i4tD1 LEU 112 HD13 0.18 0.04 -0.03 -0.04 0.93 1.08 1i4tD1 LEU 112 HD23 -0.03 0.07 -0.02 -0.04 0.89 0.86 1i4tD1 VAL 113 H 0.18 0.49 0.33 -0.55 8.24 8.69 1i4tD1 VAL 113 HA -0.06 0.33 1.01 -0.75 4.13 4.64 1i4tD1 VAL 113 HB -0.09 -0.04 -0.07 -0.04 2.12 1.88 1i4tD1 VAL 113 HG13 -0.17 -0.03 -0.28 -0.04 0.97 0.44 1i4tD1 VAL 113 HG23 -0.11 0.03 -0.38 -0.04 0.95 0.45 1i4tD1 GLY 114 H -0.23 0.43 0.32 -0.55 8.43 8.41 1i4tD1 GLY 114 HA2 -1.11 0.22 0.91 -0.51 4.01 3.52 1i4tD1 GLY 114 HA3 -0.32 0.02 0.40 -0.51 4.01 3.60 1i4tD1 THR 115 H -0.42 0.54 0.24 -0.55 8.28 8.09 1i4tD1 THR 115 HA -0.12 0.08 0.59 -0.75 4.39 4.18 1i4tD1 THR 115 HB -0.05 -0.03 -0.01 -0.04 4.32 4.19 1i4tD1 THR 115 HG23 -0.12 -0.01 -0.18 -0.04 1.22 0.88 1i4tD1 LYS 116 H -0.04 0.16 0.40 -0.55 8.42 8.39 1i4tD1 LYS 116 HA -0.01 -0.17 0.51 -0.75 4.32 3.90 1i4tD1 LYS 116 HB2 -0.02 0.16 0.58 -0.04 1.87 2.55 1i4tD1 LYS 116 HB3 0.00 -0.10 0.22 -0.04 1.79 1.87 1i4tD1 LYS 116 HG2 0.04 -0.10 0.05 -0.04 1.46 1.40 1i4tD1 LYS 116 HG3 -0.00 0.14 -0.36 -0.04 1.46 1.20 1i4tD1 LYS 116 HD2 0.03 -0.05 0.04 -0.04 1.69 1.67 1i4tD1 LYS 116 HD3 0.03 -0.06 0.04 -0.04 1.68 1.66 1i4tD1 LYS 116 HE2 0.07 -0.12 -0.03 -0.04 2.99 2.86 1i4tD1 LYS 116 HE3 0.04 0.29 -0.05 -0.04 2.99 3.22 1i4tD1 LEU 117 H -0.04 0.15 0.05 -0.55 8.37 7.99 1i4tD1 LEU 117 HA -0.03 0.22 0.46 -0.75 4.35 4.25 1i4tD1 LEU 117 HB2 -0.05 0.12 -0.07 -0.04 1.64 1.59 1i4tD1 LEU 117 HB3 -0.03 -0.11 -0.19 -0.04 1.64 1.27 1i4tD1 LEU 117 HG -0.01 -0.01 -0.03 -0.04 1.64 1.55 1i4tD1 LEU 117 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.89 1i4tD1 LEU 117 HD23 -0.03 -0.01 -0.20 -0.04 0.89 0.62 1i4tD1 ASP 118 H -0.02 -0.11 -0.26 -0.55 8.40 7.46 1i4tD1 ASP 118 HA -0.02 0.26 0.65 -0.75 4.63 4.77 1i4tD1 ASP 118 HB2 -0.04 0.10 -0.04 -0.04 2.71 2.70 1i4tD1 ASP 118 HB3 -0.03 0.01 0.03 -0.04 2.70 2.67 1i4tD1 LEU 119 H -0.01 0.04 -0.10 -0.55 8.37 7.75 1i4tD1 LEU 119 HA -0.01 0.06 0.37 -0.75 4.35 4.01 1i4tD1 LEU 119 HB2 0.00 0.00 0.11 -0.04 1.64 1.72 1i4tD1 LEU 119 HB3 0.01 0.06 0.21 -0.04 1.64 1.87 1i4tD1 LEU 119 HG -0.00 0.01 0.02 -0.04 1.64 1.62 1i4tD1 LEU 119 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1i4tD1 LEU 119 HD23 0.01 0.01 0.03 -0.04 0.89 0.91 1i4tD1 ARG 120 H -0.01 0.50 -0.96 -0.55 8.46 7.43 1i4tD1 ARG 120 HA 0.01 0.20 0.72 -0.75 4.34 4.51 1i4tD1 ARG 120 HB2 0.00 -0.04 -0.26 -0.04 1.90 1.56 1i4tD1 ARG 120 HB3 0.00 0.12 -0.12 -0.04 1.80 1.76 1i4tD1 ARG 120 HG2 0.01 -0.01 -0.06 -0.04 1.67 1.57 1i4tD1 ARG 120 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 1i4tD1 ARG 120 HD2 0.01 -0.05 -0.04 -0.04 3.22 3.11 1i4tD1 ARG 120 HD3 0.02 -0.00 -0.06 -0.04 3.22 3.14 1i4tD1 ASP 121 H -0.00 0.29 0.10 -0.55 8.40 8.24 1i4tD1 ASP 121 HA 0.00 0.23 0.81 -0.75 4.63 4.92 1i4tD1 ASP 121 HB2 -0.00 0.00 0.16 -0.04 2.71 2.82 1i4tD1 ASP 121 HB3 -0.00 0.01 0.18 -0.04 2.70 2.85 1i4tD1 ASP 122 H -0.00 0.15 -0.21 -0.55 8.40 7.79 1i4tD1 ASP 122 HA -0.01 0.27 0.99 -0.75 4.63 5.13 1i4tD1 ASP 122 HB2 -0.01 0.07 0.01 -0.04 2.71 2.74 1i4tD1 ASP 122 HB3 -0.01 0.01 -0.07 -0.04 2.70 2.59 1i4tD1 LYS 123 H -0.01 0.23 0.10 -0.55 8.42 8.19 1i4tD1 LYS 123 HA -0.00 0.07 0.53 -0.75 4.32 4.17 1i4tD1 LYS 123 HB2 -0.00 0.04 0.17 -0.04 1.87 2.03 1i4tD1 LYS 123 HB3 -0.00 0.07 0.06 -0.04 1.79 1.88 1i4tD1 LYS 123 HG2 -0.00 0.07 0.07 -0.04 1.46 1.55 1i4tD1 LYS 123 HG3 -0.00 0.03 0.09 -0.04 1.46 1.54 1i4tD1 LYS 123 HD2 -0.01 -0.17 0.17 -0.04 1.69 1.64 1i4tD1 LYS 123 HD3 -0.01 0.05 0.11 -0.04 1.68 1.79 1i4tD1 LYS 123 HE2 -0.01 0.06 0.06 -0.04 2.99 3.06 1i4tD1 LYS 123 HE3 -0.01 0.05 0.12 -0.04 2.99 3.10 1i4tD1 ASP 124 H 0.00 0.07 0.16 -0.55 8.40 8.09 1i4tD1 ASP 124 HA 0.00 0.13 0.39 -0.75 4.63 4.40 1i4tD1 ASP 124 HB2 -0.00 0.29 0.39 -0.04 2.71 3.35 1i4tD1 ASP 124 HB3 0.00 -0.13 -0.20 -0.04 2.70 2.33 1i4tD1 THR 125 H 0.00 0.27 0.04 -0.55 8.28 8.04 1i4tD1 THR 125 HA 0.01 0.08 0.49 -0.75 4.39 4.23 1i4tD1 THR 125 HB 0.01 -0.02 0.12 -0.04 4.32 4.39 1i4tD1 THR 125 HG23 0.01 0.04 -0.11 -0.04 1.22 1.11 1i4tD1 ILE 126 H 0.01 -0.05 -0.25 -0.55 8.25 7.41 1i4tD1 ILE 126 HA 0.01 0.20 0.43 -0.75 4.18 4.07 1i4tD1 ILE 126 HB 0.00 0.21 0.07 -0.04 1.89 2.13 1i4tD1 ILE 126 HG12 0.00 -0.01 -0.07 -0.04 1.49 1.37 1i4tD1 ILE 126 HG13 0.01 0.01 0.02 -0.04 1.21 1.21 1i4tD1 ILE 126 HG23 0.00 -0.26 -0.07 -0.04 0.93 0.56 1i4tD1 ILE 126 HD13 0.01 0.03 0.05 -0.04 0.88 0.93 1i4tD1 GLU 127 H 0.01 0.28 -0.41 -0.55 8.60 7.93 1i4tD1 GLU 127 HA 0.01 0.27 0.84 -0.75 4.29 4.64 1i4tD1 GLU 127 HB2 0.01 -0.12 0.07 -0.04 2.09 2.00 1i4tD1 GLU 127 HB3 0.01 0.05 0.01 -0.04 1.99 2.01 1i4tD1 GLU 127 HG2 0.00 0.01 -0.02 -0.04 2.34 2.29 1i4tD1 GLU 127 HG3 0.01 0.03 0.01 -0.04 2.34 2.35 1i4tD1 LYS 128 H 0.01 0.62 0.26 -0.55 8.42 8.75 1i4tD1 LYS 128 HA 0.01 0.13 0.56 -0.75 4.32 4.27 1i4tD1 LYS 128 HB2 0.01 -0.02 0.12 -0.04 1.87 1.95 1i4tD1 LYS 128 HB3 0.01 0.03 0.07 -0.04 1.79 1.86 1i4tD1 LYS 128 HG2 0.01 0.03 0.04 -0.04 1.46 1.50 1i4tD1 LYS 128 HG3 0.01 0.04 0.07 -0.04 1.46 1.53 1i4tD1 LYS 128 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.57 1i4tD1 LYS 128 HD3 0.01 0.02 0.00 -0.04 1.68 1.68 1i4tD1 LYS 128 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1i4tD1 LYS 128 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1i4tD1 LEU 129 H 0.01 0.36 -0.25 -0.55 8.37 7.95 1i4tD1 LEU 129 HA 0.02 0.05 0.50 -0.75 4.35 4.16 1i4tD1 LEU 129 HB2 0.02 0.39 0.27 -0.04 1.64 2.28 1i4tD1 LEU 129 HB3 0.02 0.04 -0.06 -0.04 1.64 1.59 1i4tD1 LEU 129 HG 0.03 -0.03 0.05 -0.04 1.64 1.65 1i4tD1 LEU 129 HD13 0.03 -0.02 -0.00 -0.04 0.93 0.90 1i4tD1 LEU 129 HD23 0.03 -0.02 -0.28 -0.04 0.89 0.58 1i4tD1 LYS 130 H 0.01 0.07 -0.99 -0.55 8.42 6.96 1i4tD1 LYS 130 HA 0.01 0.27 0.77 -0.75 4.32 4.62 1i4tD1 LYS 130 HB2 0.01 0.02 0.15 -0.04 1.87 2.00 1i4tD1 LYS 130 HB3 0.01 -0.06 0.13 -0.04 1.79 1.83 1i4tD1 LYS 130 HG2 0.01 0.03 0.09 -0.04 1.46 1.55 1i4tD1 LYS 130 HG3 0.01 0.06 -0.00 -0.04 1.46 1.49 1i4tD1 LYS 130 HD2 0.01 0.04 0.13 -0.04 1.69 1.82 1i4tD1 LYS 130 HD3 0.01 -0.07 0.07 -0.04 1.68 1.65 1i4tD1 LYS 130 HE2 0.01 -0.01 0.04 -0.04 2.99 2.99 1i4tD1 LYS 130 HE3 0.01 0.02 0.06 -0.04 2.99 3.04 1i4tD1 GLU 131 H 0.01 0.05 -0.46 -0.55 8.60 7.66 1i4tD1 GLU 131 HA 0.01 0.12 0.66 -0.75 4.29 4.33 1i4tD1 GLU 131 HB2 0.01 -0.02 0.12 -0.04 2.09 2.16 1i4tD1 GLU 131 HB3 0.01 -0.02 0.35 -0.04 1.99 2.29 1i4tD1 GLU 131 HG2 0.01 0.04 -0.26 -0.04 2.34 2.10 1i4tD1 GLU 131 HG3 0.01 -0.02 0.08 -0.04 2.34 2.37 1i4tD1 LYS 132 H 0.02 0.08 -0.34 -0.55 8.42 7.62 1i4tD1 LYS 132 HA 0.02 0.19 0.76 -0.75 4.32 4.53 1i4tD1 LYS 132 HB2 0.02 0.00 -0.00 -0.04 1.87 1.85 1i4tD1 LYS 132 HB3 0.02 -0.02 0.12 -0.04 1.79 1.87 1i4tD1 LYS 132 HG2 0.02 0.01 -0.05 -0.04 1.46 1.39 1i4tD1 LYS 132 HG3 0.02 0.24 0.05 -0.04 1.46 1.72 1i4tD1 LYS 132 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 1i4tD1 LYS 132 HD3 0.03 -0.03 0.01 -0.04 1.68 1.65 1i4tD1 LYS 132 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 1i4tD1 LYS 132 HE3 0.02 -0.00 -0.01 -0.04 2.99 2.96 1i4tD1 LYS 133 H 0.01 0.11 -0.54 -0.55 8.42 7.46 1i4tD1 LYS 133 HA 0.01 0.07 0.24 -0.75 4.32 3.88 1i4tD1 LYS 133 HB2 0.01 -0.03 -0.18 -0.04 1.87 1.63 1i4tD1 LYS 133 HB3 0.01 0.39 0.13 -0.04 1.79 2.29 1i4tD1 LYS 133 HG2 0.01 -0.01 0.17 -0.04 1.46 1.60 1i4tD1 LYS 133 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 1i4tD1 LYS 133 HD2 0.01 0.04 0.07 -0.04 1.69 1.77 1i4tD1 LYS 133 HD3 0.02 -0.01 0.14 -0.04 1.68 1.78 1i4tD1 LYS 133 HE2 0.01 -0.03 0.04 -0.04 2.99 2.97 1i4tD1 LYS 133 HE3 0.01 -0.02 0.05 -0.04 2.99 3.00 1i4tD1 LEU 134 H 0.02 0.14 -0.06 -0.55 8.37 7.92 1i4tD1 LEU 134 HA 0.02 0.18 0.94 -0.75 4.35 4.74 1i4tD1 LEU 134 HB2 0.03 0.04 0.05 -0.04 1.64 1.72 1i4tD1 LEU 134 HB3 0.04 -0.09 0.15 -0.04 1.64 1.70 1i4tD1 LEU 134 HG 0.03 0.08 -0.41 -0.04 1.64 1.29 1i4tD1 LEU 134 HD13 0.04 -0.04 -0.00 -0.04 0.93 0.88 1i4tD1 LEU 134 HD23 0.03 0.05 -0.08 -0.04 0.89 0.85 1i4tD1 THR 135 H 0.03 0.22 0.22 -0.55 8.28 8.20 1i4tD1 THR 135 HA 0.02 0.12 0.64 -0.75 4.39 4.41 1i4tD1 THR 135 HB 0.01 0.05 -0.22 -0.04 4.32 4.12 1i4tD1 THR 135 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 1i4tD1 PRO 136 HA 0.02 0.15 0.45 -0.51 4.44 4.55 1i4tD1 PRO 136 HB2 0.01 -0.03 -0.02 -0.04 2.28 2.20 1i4tD1 PRO 136 HB3 0.01 0.04 0.18 -0.04 2.02 2.21 1i4tD1 PRO 136 HG2 0.01 0.11 0.13 -0.04 2.03 2.24 1i4tD1 PRO 136 HG3 0.02 0.01 0.12 -0.04 2.03 2.14 1i4tD1 PRO 136 HD2 0.01 0.09 0.17 -0.04 3.68 3.92 1i4tD1 PRO 136 HD3 0.01 0.12 0.20 -0.04 3.65 3.95 1i4tD1 ILE 137 H 0.00 0.35 0.26 -0.55 8.25 8.32 1i4tD1 ILE 137 HA -0.14 0.14 0.88 -0.75 4.18 4.31 1i4tD1 ILE 137 HB 0.01 -0.13 0.19 -0.04 1.89 1.92 1i4tD1 ILE 137 HG12 0.01 0.02 -0.09 -0.04 1.49 1.39 1i4tD1 ILE 137 HG13 -0.00 -0.07 -0.07 -0.04 1.21 1.03 1i4tD1 ILE 137 HG23 -0.66 0.04 -0.03 -0.04 0.93 0.23 1i4tD1 ILE 137 HD13 -0.24 0.02 -0.06 -0.04 0.88 0.56 1i4tD1 THR 138 H -0.06 0.15 0.12 -0.55 8.28 7.93 1i4tD1 THR 138 HA 0.04 0.03 0.46 -0.75 4.39 4.17 1i4tD1 THR 138 HB 0.06 -0.11 0.10 -0.04 4.32 4.32 1i4tD1 THR 138 HG23 0.01 0.02 -0.03 -0.04 1.22 1.18 1i4tD1 TYR 139 H 0.20 0.06 0.10 -0.55 8.29 8.10 1i4tD1 TYR 139 HA 0.17 0.02 0.25 -0.75 4.56 4.24 1i4tD1 TYR 139 HB2 0.06 -0.01 0.12 -0.04 3.06 3.19 1i4tD1 TYR 139 HB3 0.05 0.03 0.07 -0.04 2.98 3.09 1i4tD1 TYR 139 HD2 0.08 -0.02 -0.13 -0.04 7.15 7.03 1i4tD1 TYR 139 HE2 0.06 0.00 -0.06 -0.04 6.85 6.82 1i4tD1 PRO 140 HA 0.05 -0.09 0.39 -0.51 4.44 4.28 1i4tD1 PRO 140 HB2 0.04 0.07 -0.06 -0.04 2.28 2.28 1i4tD1 PRO 140 HB3 0.05 0.03 0.03 -0.04 2.02 2.09 1i4tD1 PRO 140 HG2 0.07 0.08 0.01 -0.04 2.03 2.14 1i4tD1 PRO 140 HG3 0.13 0.05 -0.00 -0.04 2.03 2.17 1i4tD1 PRO 140 HD2 0.10 0.07 -0.02 -0.04 3.68 3.79 1i4tD1 PRO 140 HD3 0.23 0.06 0.09 -0.04 3.65 4.00 1i4tD1 GLN 141 H -0.04 -0.02 0.20 -0.55 8.47 8.06 1i4tD1 GLN 141 HA 0.05 -0.10 0.40 -0.75 4.36 3.95 1i4tD1 GLN 141 HB2 -0.02 0.36 0.09 -0.04 2.15 2.53 1i4tD1 GLN 141 HB3 0.18 0.02 0.13 -0.04 2.02 2.32 1i4tD1 GLN 141 HG2 0.02 -0.05 -0.17 -0.04 2.40 2.17 1i4tD1 GLN 141 HG3 0.06 0.07 -0.04 -0.04 2.39 2.44 1i4tD1 GLN 141 HE21 -0.01 0.05 -0.07 -0.04 6.97 6.90 1i4tD1 GLN 141 HE22 0.14 0.04 -0.03 -0.04 7.69 7.81 1i4tD1 GLY 142 H -0.15 -0.61 0.11 -0.55 8.43 7.23 1i4tD1 GLY 142 HA2 -0.10 0.02 0.29 -0.51 4.01 3.71 1i4tD1 GLY 142 HA3 -0.30 0.38 0.48 -0.51 4.01 4.06 1i4tD1 LEU 143 H -0.36 0.26 -0.02 -0.55 8.37 7.71 1i4tD1 LEU 143 HA -0.70 0.21 0.63 -0.75 4.35 3.73 1i4tD1 LEU 143 HB2 -0.42 0.15 -0.09 -0.04 1.64 1.23 1i4tD1 LEU 143 HB3 -0.10 -0.17 0.02 -0.04 1.64 1.35 1i4tD1 LEU 143 HG 0.01 -0.02 -0.15 -0.04 1.64 1.44 1i4tD1 LEU 143 HD13 0.13 0.02 -0.00 -0.04 0.93 1.04 1i4tD1 LEU 143 HD23 0.35 -0.00 -0.11 -0.04 0.89 1.08 1i4tD1 ALA 144 H -0.15 -0.21 0.27 -0.55 8.40 7.77 1i4tD1 ALA 144 HA -0.07 0.29 0.64 -0.75 4.34 4.45 1i4tD1 ALA 144 HB3 -0.03 0.06 0.13 -0.04 1.41 1.52 1i4tD1 MET 145 H -0.11 -0.54 -0.09 -0.55 8.47 7.19 1i4tD1 MET 145 HA -0.15 0.19 0.34 -0.75 4.52 4.15 1i4tD1 MET 145 HB2 0.06 -0.03 -0.03 -0.04 2.15 2.11 1i4tD1 MET 145 HB3 -0.09 0.06 -0.03 -0.04 2.03 1.94 1i4tD1 MET 145 HG2 -0.38 0.05 -0.09 -0.04 2.63 2.16 1i4tD1 MET 145 HG3 -0.21 0.05 -0.20 -0.04 2.56 2.15 1i4tD1 MET 145 HE3 -0.24 0.02 -0.06 -0.04 2.10 1.77 1i4tD1 ALA 146 H -0.20 0.13 -0.51 -0.55 8.40 7.27 1i4tD1 ALA 146 HA -0.05 0.04 0.34 -0.75 4.34 3.91 1i4tD1 ALA 146 HB3 -0.05 0.09 0.01 -0.04 1.41 1.41 1i4tD1 LYS 147 H -0.09 0.14 -0.44 -0.55 8.42 7.47 1i4tD1 LYS 147 HA -0.04 0.12 0.35 -0.75 4.32 4.00 1i4tD1 LYS 147 HB2 -0.05 -0.04 0.13 -0.04 1.87 1.86 1i4tD1 LYS 147 HB3 -0.03 0.02 -0.01 -0.04 1.79 1.72 1i4tD1 LYS 147 HG2 -0.01 0.04 -0.01 -0.04 1.46 1.44 1i4tD1 LYS 147 HG3 -0.04 0.24 0.13 -0.04 1.46 1.76 1i4tD1 LYS 147 HD2 -0.01 -0.11 -0.01 -0.04 1.69 1.52 1i4tD1 LYS 147 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1i4tD1 LYS 147 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 1i4tD1 LYS 147 HE3 0.03 0.01 -0.02 -0.04 2.99 2.96 1i4tD1 GLU 148 H -0.11 0.60 -0.23 -0.55 8.60 8.32 1i4tD1 GLU 148 HA -0.10 -0.00 0.35 -0.75 4.29 3.78 1i4tD1 GLU 148 HB2 -0.11 -0.04 0.09 -0.04 2.09 1.99 1i4tD1 GLU 148 HB3 -0.17 0.05 0.11 -0.04 1.99 1.93 1i4tD1 GLU 148 HG2 -0.18 0.06 0.02 -0.04 2.34 2.20 1i4tD1 GLU 148 HG3 -0.11 -0.03 0.06 -0.04 2.34 2.23 1i4tD1 ILE 149 H -0.16 0.08 -0.99 -0.55 8.25 6.64 1i4tD1 ILE 149 HA -0.52 0.14 0.80 -0.75 4.18 3.85 1i4tD1 ILE 149 HB -0.14 -0.04 0.25 -0.04 1.89 1.92 1i4tD1 ILE 149 HG12 -0.28 0.28 -0.09 -0.04 1.49 1.36 1i4tD1 ILE 149 HG13 -0.23 -0.12 -0.09 -0.04 1.21 0.74 1i4tD1 ILE 149 HG23 -0.07 -0.01 -0.16 -0.04 0.93 0.64 1i4tD1 ILE 149 HD13 -1.24 0.02 -0.13 -0.04 0.88 -0.51 1i4tD1 GLY 150 H -0.05 0.27 0.37 -0.55 8.43 8.48 1i4tD1 GLY 150 HA2 -0.01 0.03 0.27 -0.51 4.01 3.80 1i4tD1 GLY 150 HA3 0.02 0.13 0.66 -0.51 4.01 4.32 1i4tD1 ALA 151 H -0.01 -0.04 0.26 -0.55 8.40 8.06 1i4tD1 ALA 151 HA 0.05 0.15 0.45 -0.75 4.34 4.24 1i4tD1 ALA 151 HB3 0.04 -0.04 0.13 -0.04 1.41 1.51 1i4tD1 VAL 152 H 0.04 0.50 0.43 -0.55 8.24 8.65 1i4tD1 VAL 152 HA 0.03 0.11 0.50 -0.75 4.13 4.01 1i4tD1 VAL 152 HB 0.02 -0.03 0.15 -0.04 2.12 2.23 1i4tD1 VAL 152 HG13 0.03 0.01 0.15 -0.04 0.97 1.11 1i4tD1 VAL 152 HG23 0.03 0.05 -0.12 -0.04 0.95 0.87 1i4tD1 LYS 153 H 0.05 0.12 -0.30 -0.55 8.42 7.73 1i4tD1 LYS 153 HA 0.06 0.09 0.37 -0.75 4.32 4.09 1i4tD1 LYS 153 HB2 0.02 0.19 -0.39 -0.04 1.87 1.65 1i4tD1 LYS 153 HB3 0.01 -0.07 -0.19 -0.04 1.79 1.51 1i4tD1 LYS 153 HG2 -0.00 -0.04 -0.09 -0.04 1.46 1.28 1i4tD1 LYS 153 HG3 0.02 -0.09 0.00 -0.04 1.46 1.35 1i4tD1 LYS 153 HD2 0.03 -0.06 0.06 -0.04 1.69 1.69 1i4tD1 LYS 153 HD3 0.04 0.15 0.20 -0.04 1.68 2.02 1i4tD1 LYS 153 HE2 0.01 -0.08 -0.01 -0.04 2.99 2.87 1i4tD1 LYS 153 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 1i4tD1 TYR 154 H 0.10 0.27 0.14 -0.55 8.29 8.25 1i4tD1 TYR 154 HA -0.01 0.26 0.96 -0.75 4.56 5.01 1i4tD1 TYR 154 HB2 -0.03 -0.02 0.03 -0.04 3.06 3.00 1i4tD1 TYR 154 HB3 -0.05 -0.03 0.12 -0.04 2.98 2.97 1i4tD1 TYR 154 HD2 -0.17 -0.03 -0.06 -0.04 7.15 6.85 1i4tD1 TYR 154 HE2 -0.37 -0.06 -0.21 -0.04 6.85 6.18 1i4tD1 LEU 155 H -0.26 0.60 0.30 -0.55 8.37 8.46 1i4tD1 LEU 155 HA -0.40 0.16 0.82 -0.75 4.35 4.17 1i4tD1 LEU 155 HB2 -0.18 -0.00 -0.06 -0.04 1.64 1.36 1i4tD1 LEU 155 HB3 -0.16 -0.02 0.08 -0.04 1.64 1.50 1i4tD1 LEU 155 HG -0.09 -0.06 -0.50 -0.04 1.64 0.95 1i4tD1 LEU 155 HD13 -0.09 -0.01 -0.22 -0.04 0.93 0.57 1i4tD1 LEU 155 HD23 -0.07 0.13 -0.03 -0.04 0.89 0.88 1i4tD1 GLU 156 H -0.22 0.29 0.21 -0.55 8.60 8.34 1i4tD1 GLU 156 HA -0.22 -0.05 0.94 -0.75 4.29 4.21 1i4tD1 GLU 156 HB2 -0.11 -0.01 0.03 -0.04 2.09 1.96 1i4tD1 GLU 156 HB3 -0.11 0.04 0.07 -0.04 1.99 1.94 1i4tD1 GLU 156 HG2 -0.29 0.07 -0.15 -0.04 2.34 1.93 1i4tD1 GLU 156 HG3 -0.53 -0.05 -0.40 -0.04 2.34 1.33 1i4tD1 CYS 157 H -0.12 0.60 0.25 -0.55 8.50 8.69 1i4tD1 CYS 157 HA -0.04 0.26 0.61 -0.75 4.58 4.65 1i4tD1 CYS 157 HB2 -0.01 -0.06 -0.37 -0.04 2.97 2.48 1i4tD1 CYS 157 HB3 -0.06 0.32 -0.50 -0.04 2.97 2.69 1i4tD1 SER 158 H -0.01 0.56 0.05 -0.55 8.46 8.52 1i4tD1 SER 158 HA 0.00 0.01 1.02 -0.75 4.49 4.77 1i4tD1 SER 158 HB2 -0.02 -0.04 0.04 -0.04 3.95 3.89 1i4tD1 SER 158 HB3 -0.01 0.14 0.14 -0.04 3.93 4.15 1i4tD1 ALA 159 H 0.09 0.20 0.14 -0.55 8.40 8.28 1i4tD1 ALA 159 HA 0.11 0.19 0.47 -0.75 4.34 4.35 1i4tD1 ALA 159 HB3 0.18 0.08 -0.05 -0.04 1.41 1.58 1i4tD1 LEU 160 H 0.03 -0.15 -0.29 -0.55 8.37 7.42 1i4tD1 LEU 160 HA -0.26 0.21 0.59 -0.75 4.35 4.14 1i4tD1 LEU 160 HB2 -0.26 -0.08 0.08 -0.04 1.64 1.34 1i4tD1 LEU 160 HB3 -0.15 -0.04 0.01 -0.04 1.64 1.42 1i4tD1 LEU 160 HG -0.34 0.10 0.02 -0.04 1.64 1.37 1i4tD1 LEU 160 HD13 -1.25 0.01 0.01 -0.04 0.93 -0.34 1i4tD1 LEU 160 HD23 -0.20 0.00 -0.03 -0.04 0.89 0.62 1i4tD1 THR 161 H -0.02 -0.12 -0.13 -0.55 8.28 7.46 1i4tD1 THR 161 HA -0.03 0.32 0.81 -0.75 4.39 4.74 1i4tD1 THR 161 HB -0.02 0.10 0.15 -0.04 4.32 4.51 1i4tD1 THR 161 HG23 -0.05 -0.00 -0.05 -0.04 1.22 1.08 1i4tD1 GLN 162 H 0.03 0.21 -0.19 -0.55 8.47 7.97 1i4tD1 GLN 162 HA 0.06 0.03 0.31 -0.75 4.36 4.00 1i4tD1 GLN 162 HB2 0.02 0.29 0.03 -0.04 2.15 2.45 1i4tD1 GLN 162 HB3 0.04 -0.08 0.05 -0.04 2.02 1.99 1i4tD1 GLN 162 HG2 0.05 0.00 -0.21 -0.04 2.40 2.20 1i4tD1 GLN 162 HG3 0.02 0.06 -0.36 -0.04 2.39 2.08 1i4tD1 GLN 162 HE21 0.01 0.14 -0.06 -0.04 6.97 7.02 1i4tD1 GLN 162 HE22 0.05 -0.08 -0.17 -0.04 7.69 7.45 1i4tD1 ARG 163 H 0.00 0.12 -1.16 -0.55 8.46 6.88 1i4tD1 ARG 163 HA 0.01 0.05 0.42 -0.75 4.34 4.06 1i4tD1 ARG 163 HB2 -0.00 0.12 0.09 -0.04 1.90 2.06 1i4tD1 ARG 163 HB3 -0.01 -0.15 0.08 -0.04 1.80 1.68 1i4tD1 ARG 163 HG2 -0.01 0.03 -0.18 -0.04 1.67 1.47 1i4tD1 ARG 163 HG3 -0.00 0.04 0.03 -0.04 1.67 1.70 1i4tD1 ARG 163 HD2 -0.01 0.03 -0.00 -0.04 3.22 3.20 1i4tD1 ARG 163 HD3 -0.01 -0.07 -0.05 -0.04 3.22 3.06 1i4tD1 GLY 164 H 0.01 0.15 0.27 -0.55 8.43 8.31 1i4tD1 GLY 164 HA2 -0.01 -0.00 0.38 -0.51 4.01 3.87 1i4tD1 GLY 164 HA3 -0.02 0.30 0.64 -0.51 4.01 4.41 1i4tD1 LEU 165 H 0.04 0.73 -0.10 -0.55 8.37 8.49 1i4tD1 LEU 165 HA 0.05 0.07 0.42 -0.75 4.35 4.14 1i4tD1 LEU 165 HB2 0.08 -0.06 -0.04 -0.04 1.64 1.58 1i4tD1 LEU 165 HB3 0.12 0.02 0.18 -0.04 1.64 1.92 1i4tD1 LEU 165 HG 0.29 0.05 -0.21 -0.04 1.64 1.72 1i4tD1 LEU 165 HD13 0.17 0.02 -0.05 -0.04 0.93 1.03 1i4tD1 LEU 165 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.87 1i4tD1 LYS 166 H 0.12 0.18 0.08 -0.55 8.42 8.24 1i4tD1 LYS 166 HA 0.27 0.13 0.35 -0.75 4.32 4.32 1i4tD1 LYS 166 HB2 0.14 0.09 0.10 -0.04 1.87 2.17 1i4tD1 LYS 166 HB3 0.09 -0.08 0.09 -0.04 1.79 1.85 1i4tD1 LYS 166 HG2 0.09 -0.01 -0.30 -0.04 1.46 1.20 1i4tD1 LYS 166 HG3 0.15 0.05 -0.00 -0.04 1.46 1.62 1i4tD1 LYS 166 HD2 0.06 0.05 -0.00 -0.04 1.69 1.76 1i4tD1 LYS 166 HD3 0.05 -0.04 -0.02 -0.04 1.68 1.63 1i4tD1 LYS 166 HE2 0.06 0.04 -0.03 -0.04 2.99 3.02 1i4tD1 LYS 166 HE3 0.04 0.02 -0.01 -0.04 2.99 2.99 1i4tD1 THR 167 H 0.05 0.02 -0.45 -0.55 8.28 7.34 1i4tD1 THR 167 HA 0.03 0.09 0.32 -0.75 4.39 4.08 1i4tD1 THR 167 HB -0.02 0.10 -0.05 -0.04 4.32 4.31 1i4tD1 THR 167 HG23 -0.01 0.02 -0.07 -0.04 1.22 1.12 1i4tD1 VAL 168 H -0.04 0.31 -0.38 -0.55 8.24 7.58 1i4tD1 VAL 168 HA -0.17 0.01 0.25 -0.75 4.13 3.47 1i4tD1 VAL 168 HB -0.35 0.22 0.08 -0.04 2.12 2.03 1i4tD1 VAL 168 HG13 -0.60 -0.01 -0.25 -0.04 0.97 0.06 1i4tD1 VAL 168 HG23 -0.15 0.06 0.01 -0.04 0.95 0.83 1i4tD1 PHE 169 H 0.06 0.29 -0.27 -0.55 8.34 7.86 1i4tD1 PHE 169 HA -0.13 0.11 0.53 -0.75 4.62 4.37 1i4tD1 PHE 169 HB2 -0.34 0.07 -0.03 -0.04 3.15 2.81 1i4tD1 PHE 169 HB3 -0.17 0.03 -0.07 -0.04 3.06 2.81 1i4tD1 PHE 169 HD2 -0.44 0.08 -0.10 -0.04 7.28 6.78 1i4tD1 PHE 169 HE2 -0.24 -0.02 -0.13 -0.04 7.38 6.95 1i4tD1 PHE 169 HZ -0.17 0.00 -0.19 -0.04 7.32 6.92 1i4tD1 ASP 170 H 0.08 0.37 -0.16 -0.55 8.40 8.15 1i4tD1 ASP 170 HA 0.08 0.07 0.40 -0.75 4.63 4.42 1i4tD1 ASP 170 HB2 0.04 0.03 0.10 -0.04 2.71 2.85 1i4tD1 ASP 170 HB3 0.04 -0.02 -0.01 -0.04 2.70 2.68 1i4tD1 GLU 171 H -0.01 0.46 -0.34 -0.55 8.60 8.16 1i4tD1 GLU 171 HA 0.00 0.06 0.45 -0.75 4.29 4.05 1i4tD1 GLU 171 HB2 -0.06 0.15 0.03 -0.04 2.09 2.18 1i4tD1 GLU 171 HB3 -0.02 -0.01 -0.12 -0.04 1.99 1.79 1i4tD1 GLU 171 HG2 -0.01 0.08 -0.04 -0.04 2.34 2.32 1i4tD1 GLU 171 HG3 -0.02 -0.05 -0.09 -0.04 2.34 2.13 1i4tD1 ALA 172 H -0.05 0.31 -0.21 -0.55 8.40 7.90 1i4tD1 ALA 172 HA -0.03 0.05 0.23 -0.75 4.34 3.84 1i4tD1 ALA 172 HB3 -0.06 0.04 -0.02 -0.04 1.41 1.33 1i4tD1 ILE 173 H 0.03 0.30 -0.58 -0.55 8.25 7.45 1i4tD1 ILE 173 HA 0.03 0.07 0.39 -0.75 4.18 3.92 1i4tD1 ILE 173 HB 0.05 0.12 0.03 -0.04 1.89 2.04 1i4tD1 ILE 173 HG12 0.07 -0.03 -0.09 -0.04 1.49 1.39 1i4tD1 ILE 173 HG13 0.09 0.26 0.00 -0.04 1.21 1.52 1i4tD1 ILE 173 HG23 0.04 -0.01 -0.15 -0.04 0.93 0.77 1i4tD1 ILE 173 HD13 0.09 -0.03 -0.12 -0.04 0.88 0.78 1i4tD1 ARG 174 H 0.02 0.31 -0.18 -0.55 8.46 8.06 1i4tD1 ARG 174 HA 0.02 0.11 0.40 -0.75 4.34 4.11 1i4tD1 ARG 174 HB2 0.01 0.05 0.17 -0.04 1.90 2.09 1i4tD1 ARG 174 HB3 0.01 -0.05 -0.03 -0.04 1.80 1.70 1i4tD1 ARG 174 HG2 0.02 0.01 -0.02 -0.04 1.67 1.64 1i4tD1 ARG 174 HG3 0.02 -0.01 -0.01 -0.04 1.67 1.63 1i4tD1 ARG 174 HD2 0.02 0.10 -0.08 -0.04 3.22 3.22 1i4tD1 ARG 174 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 1i4tD1 ALA 175 H 0.01 0.65 -0.22 -0.55 8.40 8.28 1i4tD1 ALA 175 HA 0.01 -0.02 0.35 -0.75 4.34 3.93 1i4tD1 ALA 175 HB3 0.01 0.01 -0.01 -0.04 1.41 1.38 1i4tD1 VAL 176 H 0.01 0.12 -0.89 -0.55 8.24 6.93 1i4tD1 VAL 176 HA 0.00 0.17 0.69 -0.75 4.13 4.24 1i4tD1 VAL 176 HB 0.01 0.09 0.25 -0.04 2.12 2.43 1i4tD1 VAL 176 HG13 0.00 -0.02 -0.06 -0.04 0.97 0.85 1i4tD1 VAL 176 HG23 -0.00 0.17 0.01 -0.04 0.95 1.10 1i4tD1 LEU 177 H 0.01 0.39 0.14 -0.55 8.37 8.37 1i4tD1 LEU 177 HA 0.01 0.02 0.41 -0.75 4.35 4.04 1i4tD1 LEU 177 HB2 0.02 0.04 0.07 -0.04 1.64 1.72 1i4tD1 LEU 177 HB3 0.01 -0.02 0.15 -0.04 1.64 1.74 1i4tD1 LEU 177 HG 0.01 -0.04 0.03 -0.04 1.64 1.61 1i4tD1 LEU 177 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.80 1i4tD1 LEU 177 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 1i4tD1 CYS 178 H 0.01 0.08 -1.21 -0.55 8.50 6.83 1i4tD1 CYS 178 HA 0.01 0.17 0.12 -0.75 4.58 4.13 1i4tD1 CYS 178 HB2 0.01 0.09 -0.16 -0.04 2.97 2.87 1i4tD1 CYS 178 HB3 0.01 -0.11 0.05 -0.04 2.97 2.88