============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 2 1.000 5.665 16.880 6.470 -99.200 -91.000 HIS 4 0.900 2.500 25.025 12.568 -99.200 -91.000 HIS 5 0.900 -3.263 22.881 4.055 -99.200 -91.000 PHE 18 1.000 -0.696 20.562 0.483 -99.200 -91.000 HIS 32 0.900 3.505 17.349 1.329 -99.200 -91.000 PHE 46 1.000 10.350 26.799 -1.188 -99.200 -91.000 HIS 47 0.900 15.141 32.745 -2.293 -99.200 -91.000 TYR 49 0.840 11.783 36.162 0.518 -99.200 -91.000 PHE 59 1.000 2.676 37.341 -3.868 -99.200 -91.000 PHE 66 1.000 14.163 32.993 9.760 -99.200 -91.000 HIS 73 0.900 20.527 34.220 -2.013 -99.200 -91.000 PHE 75 1.000 21.612 26.759 -0.147 -99.200 -91.000 HIS 81 0.900 25.402 29.578 7.306 -99.200 -91.000 HIS 82 0.900 20.145 35.958 3.046 -99.200 -91.000 PHE 124 1.000 7.676 28.209 4.313 -99.200 -91.000 HIS 127 0.900 12.229 35.005 -5.292 -99.200 -91.000 TYR 133 0.840 21.426 27.253 -5.206 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4iD1 ALA 40 HA -0.16 -0.06 0.05 -0.75 4.34 3.42 1s4iD1 ALA 40 HB3 0.03 -0.03 0.05 -0.04 1.41 1.42 1s4iD1 PHE 41 H 0.22 0.13 0.11 -0.55 8.34 8.25 1s4iD1 PHE 41 HA 0.05 0.08 -0.43 -0.75 4.62 3.57 1s4iD1 PHE 41 HB2 0.08 -0.00 0.01 -0.04 3.15 3.20 1s4iD1 PHE 41 HB3 0.12 -0.07 -0.19 -0.04 3.06 2.89 1s4iD1 PHE 41 HD2 0.07 -0.06 -0.36 -0.04 7.28 6.88 1s4iD1 PHE 41 HE2 0.03 0.04 -0.25 -0.04 7.38 7.16 1s4iD1 PHE 41 HZ 0.01 -0.01 -0.22 -0.04 7.32 7.06 1s4iD1 GLY 42 H 0.18 0.34 0.31 -0.55 8.43 8.72 1s4iD1 GLY 42 HA2 0.07 0.30 1.26 -0.51 4.01 5.13 1s4iD1 GLY 42 HA3 -0.05 0.08 0.32 -0.51 4.01 3.85 1s4iD1 HIS 43 H 0.22 -0.05 0.20 -0.55 8.41 8.23 1s4iD1 HIS 43 HA 0.07 0.15 0.10 -0.75 4.63 4.19 1s4iD1 HIS 43 HB2 0.08 -0.11 0.20 -0.04 3.26 3.40 1s4iD1 HIS 43 HB3 0.07 0.08 0.17 -0.04 3.20 3.47 1s4iD1 HIS 43 HD2 0.05 -0.03 -0.02 -0.04 6.97 6.93 1s4iD1 HIS 43 HE1 0.02 0.02 -0.00 -0.04 7.75 7.75 1s4iD1 HIS 44 H 0.18 0.55 0.37 -0.55 8.41 8.97 1s4iD1 HIS 44 HA 0.06 0.14 0.45 -0.75 4.63 4.53 1s4iD1 HIS 44 HB2 -0.05 0.02 0.09 -0.04 3.26 3.28 1s4iD1 HIS 44 HB3 -0.02 -0.01 0.19 -0.04 3.20 3.31 1s4iD1 HIS 44 HD2 -0.03 -0.04 -0.25 -0.04 6.97 6.60 1s4iD1 HIS 44 HE1 -0.98 -0.03 -0.11 -0.04 7.75 6.59 1s4iD1 VAL 45 H -0.19 0.63 0.45 -0.55 8.24 8.58 1s4iD1 VAL 45 HA 0.02 0.20 1.04 -0.75 4.13 4.63 1s4iD1 VAL 45 HB 0.02 0.00 -0.08 -0.04 2.12 2.02 1s4iD1 VAL 45 HG13 0.06 0.08 -0.09 -0.04 0.97 0.98 1s4iD1 VAL 45 HG23 -0.09 0.06 0.09 -0.04 0.95 0.96 1s4iD1 GLN 46 H 0.02 0.16 0.23 -0.55 8.47 8.33 1s4iD1 GLN 46 HA -0.00 0.19 0.86 -0.75 4.36 4.65 1s4iD1 GLN 46 HB2 0.04 -0.02 0.17 -0.04 2.15 2.29 1s4iD1 GLN 46 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 1s4iD1 GLN 46 HG2 0.14 0.01 0.02 -0.04 2.40 2.53 1s4iD1 GLN 46 HG3 0.14 -0.02 -0.03 -0.04 2.39 2.44 1s4iD1 GLN 46 HE21 0.05 -0.01 0.04 -0.04 6.97 7.00 1s4iD1 GLN 46 HE22 0.07 0.02 0.07 -0.04 7.69 7.81 1s4iD1 LEU 47 H -0.00 0.79 0.37 -0.55 8.37 8.98 1s4iD1 LEU 47 HA -0.05 0.26 0.79 -0.75 4.35 4.59 1s4iD1 LEU 47 HB2 -0.05 -0.17 -0.32 -0.04 1.64 1.06 1s4iD1 LEU 47 HB3 -0.06 0.01 -0.25 -0.04 1.64 1.30 1s4iD1 LEU 47 HG -0.08 0.02 -0.50 -0.04 1.64 1.03 1s4iD1 LEU 47 HD13 -0.15 0.01 -0.34 -0.04 0.93 0.41 1s4iD1 LEU 47 HD23 -0.05 0.01 -0.35 -0.04 0.89 0.45 1s4iD1 VAL 48 H -0.08 0.65 0.34 -0.55 8.24 8.61 1s4iD1 VAL 48 HA 0.01 0.22 1.00 -0.75 4.13 4.60 1s4iD1 VAL 48 HB 0.07 0.05 -0.03 -0.04 2.12 2.17 1s4iD1 VAL 48 HG13 0.03 -0.00 -0.20 -0.04 0.97 0.76 1s4iD1 VAL 48 HG23 -0.01 0.01 0.06 -0.04 0.95 0.97 1s4iD1 ASN 49 H 0.05 0.44 0.14 -0.55 8.53 8.62 1s4iD1 ASN 49 HA 0.12 0.40 1.10 -0.75 4.76 5.63 1s4iD1 ASN 49 HB2 0.06 0.04 0.30 -0.04 2.88 3.24 1s4iD1 ASN 49 HB3 0.03 0.06 0.10 -0.04 2.79 2.94 1s4iD1 ASN 49 HD21 0.02 -0.05 0.04 -0.04 7.03 7.00 1s4iD1 ASN 49 HD22 0.02 0.16 0.06 -0.04 7.74 7.94 1s4iD1 ARG 50 H 0.10 0.21 0.27 -0.55 8.46 8.49 1s4iD1 ARG 50 HA -0.01 0.19 0.45 -0.75 4.34 4.22 1s4iD1 ARG 50 HB2 0.01 -0.05 0.19 -0.04 1.90 2.01 1s4iD1 ARG 50 HB3 -0.07 -0.06 0.07 -0.04 1.80 1.70 1s4iD1 ARG 50 HG2 -0.28 0.38 0.17 -0.04 1.67 1.89 1s4iD1 ARG 50 HG3 0.05 0.08 0.15 -0.04 1.67 1.91 1s4iD1 ARG 50 HD2 -0.07 -0.10 -0.01 -0.04 3.22 2.99 1s4iD1 ARG 50 HD3 -0.03 0.08 -0.05 -0.04 3.22 3.18 1s4iD1 GLU 51 H 0.03 0.04 -0.08 -0.55 8.60 8.05 1s4iD1 GLU 51 HA -0.01 0.29 0.97 -0.75 4.29 4.80 1s4iD1 GLU 51 HB2 0.00 0.04 0.18 -0.04 2.09 2.27 1s4iD1 GLU 51 HB3 -0.00 0.01 0.05 -0.04 1.99 2.01 1s4iD1 GLU 51 HG2 0.01 -0.08 -0.07 -0.04 2.34 2.16 1s4iD1 GLU 51 HG3 0.01 0.03 0.04 -0.04 2.34 2.38 1s4iD1 GLY 52 H 0.06 0.36 -0.59 -0.55 8.43 7.71 1s4iD1 GLY 52 HA2 0.06 0.10 0.23 -0.51 4.01 3.90 1s4iD1 GLY 52 HA3 0.03 0.10 0.59 -0.51 4.01 4.22 1s4iD1 LYS 53 H 0.03 -0.06 -0.25 -0.55 8.42 7.59 1s4iD1 LYS 53 HA 0.02 0.07 0.41 -0.75 4.32 4.06 1s4iD1 LYS 53 HB2 0.02 -0.02 0.04 -0.04 1.87 1.86 1s4iD1 LYS 53 HB3 0.02 -0.04 0.03 -0.04 1.79 1.76 1s4iD1 LYS 53 HG2 0.01 0.02 0.05 -0.04 1.46 1.50 1s4iD1 LYS 53 HG3 0.01 -0.02 0.01 -0.04 1.46 1.42 1s4iD1 LYS 53 HD2 0.01 0.03 -0.17 -0.04 1.69 1.52 1s4iD1 LYS 53 HD3 0.01 0.02 -0.03 -0.04 1.68 1.64 1s4iD1 LYS 53 HE2 0.01 -0.04 0.00 -0.04 2.99 2.92 1s4iD1 LYS 53 HE3 0.00 0.03 -0.00 -0.04 2.99 2.98 1s4iD1 ALA 54 H 0.02 0.09 0.20 -0.55 8.40 8.16 1s4iD1 ALA 54 HA 0.02 0.21 0.71 -0.75 4.34 4.53 1s4iD1 ALA 54 HB3 0.03 -0.01 0.19 -0.04 1.41 1.57 1s4iD1 VAL 55 H 0.00 0.71 0.28 -0.55 8.24 8.68 1s4iD1 VAL 55 HA -0.01 0.19 0.91 -0.75 4.13 4.48 1s4iD1 VAL 55 HB -0.03 0.09 0.16 -0.04 2.12 2.31 1s4iD1 VAL 55 HG13 0.00 0.02 -0.33 -0.04 0.97 0.62 1s4iD1 VAL 55 HG23 -0.02 -0.00 -0.23 -0.04 0.95 0.65 1s4iD1 GLY 56 H 0.01 0.17 0.15 -0.55 8.43 8.22 1s4iD1 GLY 56 HA2 0.07 -0.01 0.25 -0.51 4.01 3.81 1s4iD1 GLY 56 HA3 -0.09 0.38 0.97 -0.51 4.01 4.76 1s4iD1 PHE 57 H -0.42 0.59 0.35 -0.55 8.34 8.31 1s4iD1 PHE 57 HA -0.22 0.27 1.10 -0.75 4.62 5.01 1s4iD1 PHE 57 HB2 -0.73 0.07 0.01 -0.04 3.15 2.46 1s4iD1 PHE 57 HB3 -0.16 -0.05 -0.37 -0.04 3.06 2.44 1s4iD1 PHE 57 HD2 -0.18 0.00 -0.33 -0.04 7.28 6.74 1s4iD1 PHE 57 HE2 -0.24 -0.02 -0.13 -0.04 7.38 6.94 1s4iD1 PHE 57 HZ -0.15 -0.01 -0.11 -0.04 7.32 7.01 1s4iD1 ILE 58 H -0.10 0.57 0.36 -0.55 8.25 8.53 1s4iD1 ILE 58 HA -0.25 0.37 0.91 -0.75 4.18 4.45 1s4iD1 ILE 58 HB -0.22 -0.02 0.07 -0.04 1.89 1.68 1s4iD1 ILE 58 HG12 -0.25 0.03 0.08 -0.04 1.49 1.31 1s4iD1 ILE 58 HG13 -0.21 -0.04 -0.32 -0.04 1.21 0.60 1s4iD1 ILE 58 HG23 -0.47 -0.01 -0.20 -0.04 0.93 0.20 1s4iD1 ILE 58 HD13 -0.24 -0.01 -0.15 -0.04 0.88 0.45 1s4iD1 GLU 59 H 0.01 0.55 0.29 -0.55 8.60 8.91 1s4iD1 GLU 59 HA 0.13 0.23 0.14 -0.75 4.29 4.04 1s4iD1 GLU 59 HB2 0.34 -0.13 -0.09 -0.04 2.09 2.17 1s4iD1 GLU 59 HB3 0.19 0.08 -0.07 -0.04 1.99 2.15 1s4iD1 GLU 59 HG2 0.34 0.02 -0.19 -0.04 2.34 2.48 1s4iD1 GLU 59 HG3 0.12 -0.03 -0.05 -0.04 2.34 2.33 1s4iD1 ILE 60 H 0.28 -0.07 0.18 -0.55 8.25 8.10 1s4iD1 ILE 60 HA 0.34 0.41 1.15 -0.75 4.18 5.33 1s4iD1 ILE 60 HB 0.15 0.09 -0.00 -0.04 1.89 2.08 1s4iD1 ILE 60 HG12 0.23 0.01 -0.00 -0.04 1.49 1.69 1s4iD1 ILE 60 HG13 0.32 -0.07 -0.09 -0.04 1.21 1.32 1s4iD1 ILE 60 HG23 0.08 0.00 -0.30 -0.04 0.93 0.67 1s4iD1 ILE 60 HD13 0.05 0.02 -0.13 -0.04 0.88 0.78 1s4iD1 LYS 61 H -0.04 0.58 0.30 -0.55 8.42 8.70 1s4iD1 LYS 61 HA -0.07 0.12 0.51 -0.75 4.32 4.12 1s4iD1 LYS 61 HB2 -0.30 0.19 0.02 -0.04 1.87 1.74 1s4iD1 LYS 61 HB3 -0.75 -0.10 -0.37 -0.04 1.79 0.53 1s4iD1 LYS 61 HG2 -0.84 -0.11 -0.14 -0.04 1.46 0.33 1s4iD1 LYS 61 HG3 -0.31 0.10 -0.63 -0.04 1.46 0.58 1s4iD1 LYS 61 HD2 -0.35 0.21 -0.11 -0.04 1.69 1.40 1s4iD1 LYS 61 HD3 -1.15 -0.10 -0.17 -0.04 1.68 0.21 1s4iD1 LYS 61 HE2 -0.19 -0.06 -0.13 -0.04 2.99 2.57 1s4iD1 LYS 61 HE3 -0.19 -0.08 -0.17 -0.04 2.99 2.51 1s4iD1 GLU 62 H -0.06 0.19 0.12 -0.55 8.60 8.29 1s4iD1 GLU 62 HA -0.02 0.09 0.77 -0.75 4.29 4.38 1s4iD1 GLU 62 HB2 -0.03 0.01 0.16 -0.04 2.09 2.19 1s4iD1 GLU 62 HB3 -0.02 0.12 -0.02 -0.04 1.99 2.03 1s4iD1 GLU 62 HG2 0.01 -0.00 0.04 -0.04 2.34 2.34 1s4iD1 GLU 62 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 1s4iD1 SER 63 H -0.01 0.53 0.27 -0.55 8.46 8.70 1s4iD1 SER 63 HA -0.05 0.03 0.08 -0.75 4.49 3.80 1s4iD1 SER 63 HB2 0.01 -0.09 -0.46 -0.04 3.95 3.36 1s4iD1 SER 63 HB3 0.00 0.11 -0.61 -0.04 3.93 3.39 1s4iD1 ASP 64 H -0.02 0.15 0.06 -0.55 8.40 8.04 1s4iD1 ASP 64 HA -0.01 0.16 0.70 -0.75 4.63 4.72 1s4iD1 ASP 64 HB2 -0.01 -0.03 -0.03 -0.04 2.71 2.60 1s4iD1 ASP 64 HB3 -0.01 0.01 0.10 -0.04 2.70 2.76 1s4iD1 ASP 65 H -0.00 -0.04 0.05 -0.55 8.40 7.86 1s4iD1 ASP 65 HA -0.00 0.19 -0.07 -0.75 4.63 4.00 1s4iD1 ASP 65 HB2 0.00 0.02 -0.07 -0.04 2.71 2.63 1s4iD1 ASP 65 HB3 0.00 -0.02 0.11 -0.04 2.70 2.75 1s4iD1 GLU 66 H 0.01 0.15 0.02 -0.55 8.60 8.23 1s4iD1 GLU 66 HA 0.01 0.06 0.31 -0.75 4.29 3.91 1s4iD1 GLU 66 HB2 0.01 -0.01 0.03 -0.04 2.09 2.08 1s4iD1 GLU 66 HB3 0.01 0.12 -0.11 -0.04 1.99 1.97 1s4iD1 GLU 66 HG2 0.01 -0.11 0.16 -0.04 2.34 2.36 1s4iD1 GLU 66 HG3 0.01 -0.03 0.07 -0.04 2.34 2.34 1s4iD1 GLY 67 H 0.02 0.05 0.18 -0.55 8.43 8.13 1s4iD1 GLY 67 HA2 0.02 0.20 0.47 -0.51 4.01 4.20 1s4iD1 GLY 67 HA3 0.03 0.15 0.64 -0.51 4.01 4.32 1s4iD1 LEU 68 H 0.05 0.50 0.24 -0.55 8.37 8.60 1s4iD1 LEU 68 HA 0.02 0.12 1.07 -0.75 4.35 4.80 1s4iD1 LEU 68 HB2 0.07 -0.02 -0.06 -0.04 1.64 1.60 1s4iD1 LEU 68 HB3 0.06 0.10 -0.03 -0.04 1.64 1.73 1s4iD1 LEU 68 HG 0.03 -0.04 -0.55 -0.04 1.64 1.04 1s4iD1 LEU 68 HD13 0.03 0.00 -0.28 -0.04 0.93 0.64 1s4iD1 LEU 68 HD23 0.03 -0.04 -0.30 -0.04 0.89 0.54 1s4iD1 ASP 69 H 0.00 0.59 0.23 -0.55 8.40 8.68 1s4iD1 ASP 69 HA 0.12 0.24 0.96 -0.75 4.63 5.19 1s4iD1 ASP 69 HB2 -0.05 -0.04 -0.02 -0.04 2.71 2.56 1s4iD1 ASP 69 HB3 0.24 0.00 -0.09 -0.04 2.70 2.81 1s4iD1 ILE 70 H 0.19 0.83 0.34 -0.55 8.25 9.06 1s4iD1 ILE 70 HA 0.22 0.24 1.01 -0.75 4.18 4.89 1s4iD1 ILE 70 HB 0.19 -0.02 0.06 -0.04 1.89 2.07 1s4iD1 ILE 70 HG12 0.15 0.00 -0.24 -0.04 1.49 1.36 1s4iD1 ILE 70 HG13 0.17 -0.08 -0.56 -0.04 1.21 0.70 1s4iD1 ILE 70 HG23 -0.06 -0.00 -0.27 -0.04 0.93 0.55 1s4iD1 ILE 70 HD13 0.29 0.00 -0.20 -0.04 0.88 0.94 1s4iD1 HIS 71 H 0.14 0.74 0.26 -0.55 8.41 9.01 1s4iD1 HIS 71 HA -0.15 0.20 0.58 -0.75 4.63 4.50 1s4iD1 HIS 71 HB2 -0.98 -0.02 -0.07 -0.04 3.26 2.14 1s4iD1 HIS 71 HB3 -0.35 -0.11 0.16 -0.04 3.20 2.87 1s4iD1 HIS 71 HD2 -0.21 0.21 -0.14 -0.04 6.97 6.79 1s4iD1 HIS 71 HE1 0.10 -0.01 -0.11 -0.04 7.75 7.69 1s4iD1 ILE 72 H -0.06 0.51 0.32 -0.55 8.25 8.48 1s4iD1 ILE 72 HA -0.37 0.25 1.13 -0.75 4.18 4.43 1s4iD1 ILE 72 HB -0.19 -0.01 -0.06 -0.04 1.89 1.58 1s4iD1 ILE 72 HG12 -0.32 -0.02 -0.24 -0.04 1.49 0.86 1s4iD1 ILE 72 HG13 -0.30 0.08 -0.04 -0.04 1.21 0.91 1s4iD1 ILE 72 HG23 -0.29 0.00 -0.04 -0.04 0.93 0.56 1s4iD1 ILE 72 HD13 -0.44 -0.01 -0.16 -0.04 0.88 0.23 1s4iD1 SER 73 H -0.72 0.71 0.22 -0.55 8.46 8.13 1s4iD1 SER 73 HA -0.35 0.32 1.28 -0.75 4.49 4.99 1s4iD1 SER 73 HB2 -0.77 -0.03 -0.11 -0.04 3.95 3.00 1s4iD1 SER 73 HB3 -1.37 -0.07 0.18 -0.04 3.93 2.63 1s4iD1 ALA 74 H -0.22 0.77 0.35 -0.55 8.40 8.76 1s4iD1 ALA 74 HA -0.16 0.33 0.85 -0.75 4.34 4.60 1s4iD1 ALA 74 HB3 -0.17 -0.02 -0.06 -0.04 1.41 1.13 1s4iD1 ASN 75 H -0.07 0.55 0.32 -0.55 8.53 8.79 1s4iD1 ASN 75 HA -0.05 0.16 0.86 -0.75 4.76 4.97 1s4iD1 ASN 75 HB2 -0.03 -0.08 0.08 -0.04 2.88 2.82 1s4iD1 ASN 75 HB3 -0.04 0.00 -0.18 -0.04 2.79 2.53 1s4iD1 ASN 75 HD21 -0.00 -0.00 -0.16 -0.04 7.03 6.82 1s4iD1 ASN 75 HD22 -0.02 -0.02 -0.20 -0.04 7.74 7.46 1s4iD1 SER 76 H -0.02 0.16 0.14 -0.55 8.46 8.19 1s4iD1 SER 76 HA -0.01 0.01 0.37 -0.75 4.49 4.10 1s4iD1 SER 76 HB2 -0.01 0.22 0.14 -0.04 3.95 4.26 1s4iD1 SER 76 HB3 -0.00 -0.06 0.20 -0.04 3.93 4.02 1s4iD1 LEU 77 H -0.03 0.44 -0.08 -0.55 8.37 8.16 1s4iD1 LEU 77 HA -0.01 0.18 0.84 -0.75 4.35 4.61 1s4iD1 LEU 77 HB2 -0.04 0.03 -0.26 -0.04 1.64 1.33 1s4iD1 LEU 77 HB3 -0.02 -0.05 -0.08 -0.04 1.64 1.45 1s4iD1 LEU 77 HG -0.04 0.08 -0.49 -0.04 1.64 1.15 1s4iD1 LEU 77 HD13 -0.08 -0.03 -0.23 -0.04 0.93 0.56 1s4iD1 LEU 77 HD23 -0.02 0.02 -0.13 -0.04 0.89 0.73 1s4iD1 ARG 78 H -0.01 0.13 0.03 -0.55 8.46 8.07 1s4iD1 ARG 78 HA -0.00 0.19 0.62 -0.75 4.34 4.40 1s4iD1 ARG 78 HB2 0.00 -0.00 0.07 -0.04 1.90 1.92 1s4iD1 ARG 78 HB3 0.00 -0.03 0.12 -0.04 1.80 1.85 1s4iD1 ARG 78 HG2 -0.00 0.06 -0.31 -0.04 1.67 1.39 1s4iD1 ARG 78 HG3 -0.00 0.04 -0.02 -0.04 1.67 1.65 1s4iD1 ARG 78 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.16 1s4iD1 ARG 78 HD3 0.00 -0.02 0.00 -0.04 3.22 3.16 1s4iD1 PRO 79 HA -0.01 0.15 0.28 -0.51 4.44 4.35 1s4iD1 PRO 79 HB2 -0.00 -0.05 0.13 -0.04 2.28 2.32 1s4iD1 PRO 79 HB3 -0.01 0.00 0.20 -0.04 2.02 2.18 1s4iD1 PRO 79 HG2 -0.01 0.00 0.12 -0.04 2.03 2.10 1s4iD1 PRO 79 HG3 -0.01 0.00 0.04 -0.04 2.03 2.03 1s4iD1 PRO 79 HD2 -0.00 0.02 0.22 -0.04 3.68 3.88 1s4iD1 PRO 79 HD3 -0.01 0.52 0.43 -0.04 3.65 4.55 1s4iD1 GLY 80 H -0.01 0.41 -0.06 -0.55 8.43 8.22 1s4iD1 GLY 80 HA2 -0.00 0.00 0.35 -0.51 4.01 3.85 1s4iD1 GLY 80 HA3 -0.00 0.06 0.54 -0.51 4.01 4.10 1s4iD1 ALA 81 H -0.00 0.55 -0.21 -0.55 8.40 8.20 1s4iD1 ALA 81 HA 0.00 -0.01 0.21 -0.75 4.34 3.79 1s4iD1 ALA 81 HB3 0.00 0.01 -0.02 -0.04 1.41 1.36 1s4iD1 SER 82 H 0.01 0.08 0.21 -0.55 8.46 8.22 1s4iD1 SER 82 HA 0.01 0.46 1.04 -0.75 4.49 5.25 1s4iD1 SER 82 HB2 0.00 -0.11 0.01 -0.04 3.95 3.81 1s4iD1 SER 82 HB3 0.02 0.00 0.00 -0.04 3.93 3.92 1s4iD1 LEU 83 H 0.03 0.55 0.18 -0.55 8.37 8.59 1s4iD1 LEU 83 HA 0.04 0.18 0.61 -0.75 4.35 4.43 1s4iD1 LEU 83 HB2 0.01 -0.13 -0.03 -0.04 1.64 1.45 1s4iD1 LEU 83 HB3 0.05 0.29 -0.10 -0.04 1.64 1.84 1s4iD1 LEU 83 HG 0.00 -0.04 -0.45 -0.04 1.64 1.12 1s4iD1 LEU 83 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 1s4iD1 LEU 83 HD23 0.03 0.07 -0.24 -0.04 0.89 0.71 1s4iD1 GLY 84 H 0.07 0.68 0.13 -0.55 8.43 8.76 1s4iD1 GLY 84 HA2 0.07 -0.05 0.50 -0.51 4.01 4.02 1s4iD1 GLY 84 HA3 -0.03 0.06 0.39 -0.51 4.01 3.92 1s4iD1 PHE 85 H -0.08 0.26 0.16 -0.55 8.34 8.13 1s4iD1 PHE 85 HA 0.00 0.28 0.87 -0.75 4.62 5.02 1s4iD1 PHE 85 HB2 0.04 0.01 -0.12 -0.04 3.15 3.04 1s4iD1 PHE 85 HB3 0.07 0.18 0.08 -0.04 3.06 3.36 1s4iD1 PHE 85 HD2 0.09 0.13 -0.11 -0.04 7.28 7.35 1s4iD1 PHE 85 HE2 0.12 -0.04 -0.21 -0.04 7.38 7.20 1s4iD1 PHE 85 HZ 0.03 -0.04 -0.17 -0.04 7.32 7.10 1s4iD1 HIS 86 H 0.03 0.48 0.31 -0.55 8.41 8.69 1s4iD1 HIS 86 HA -0.20 0.30 0.92 -0.75 4.63 4.89 1s4iD1 HIS 86 HB2 -0.34 -0.03 -0.16 -0.04 3.26 2.70 1s4iD1 HIS 86 HB3 -0.27 0.02 -0.02 -0.04 3.20 2.89 1s4iD1 HIS 86 HD2 0.06 0.05 0.10 -0.04 6.97 7.13 1s4iD1 HIS 86 HE1 -0.48 0.06 -0.01 -0.04 7.75 7.27 1s4iD1 ILE 87 H -0.19 0.50 0.33 -0.55 8.25 8.35 1s4iD1 ILE 87 HA -0.38 0.24 0.92 -0.75 4.18 4.21 1s4iD1 ILE 87 HB -0.22 -0.09 0.18 -0.04 1.89 1.72 1s4iD1 ILE 87 HG12 -0.71 -0.01 -0.12 -0.04 1.49 0.62 1s4iD1 ILE 87 HG13 -0.25 0.04 -0.05 -0.04 1.21 0.90 1s4iD1 ILE 87 HG23 -0.61 0.00 -0.12 -0.04 0.93 0.16 1s4iD1 ILE 87 HD13 -0.13 0.01 -0.10 -0.04 0.88 0.63 1s4iD1 TYR 88 H 0.03 0.93 0.40 -0.55 8.29 9.11 1s4iD1 TYR 88 HA -0.01 0.01 0.67 -0.75 4.56 4.48 1s4iD1 TYR 88 HB2 -0.04 0.14 0.13 -0.04 3.06 3.24 1s4iD1 TYR 88 HB3 -0.01 -0.13 0.13 -0.04 2.98 2.93 1s4iD1 TYR 88 HD2 0.01 -0.08 -0.11 -0.04 7.15 6.92 1s4iD1 TYR 88 HE2 0.19 0.00 -0.10 -0.04 6.85 6.91 1s4iD1 GLU 89 H 0.14 0.37 0.31 -0.55 8.60 8.87 1s4iD1 GLU 89 HA 0.14 0.11 0.23 -0.75 4.29 4.02 1s4iD1 GLU 89 HB2 0.09 -0.03 0.13 -0.04 2.09 2.25 1s4iD1 GLU 89 HB3 0.10 0.06 0.06 -0.04 1.99 2.17 1s4iD1 GLU 89 HG2 0.09 0.07 0.27 -0.04 2.34 2.73 1s4iD1 GLU 89 HG3 0.06 -0.05 -0.09 -0.04 2.34 2.22 1s4iD1 LYS 90 H 0.06 0.05 -0.16 -0.55 8.42 7.82 1s4iD1 LYS 90 HA 0.02 0.39 0.91 -0.75 4.32 4.88 1s4iD1 LYS 90 HB2 0.03 -0.08 -0.15 -0.04 1.87 1.62 1s4iD1 LYS 90 HB3 0.02 0.04 -0.20 -0.04 1.79 1.61 1s4iD1 LYS 90 HG2 0.03 0.09 -0.08 -0.04 1.46 1.45 1s4iD1 LYS 90 HG3 0.04 -0.11 -0.31 -0.04 1.46 1.04 1s4iD1 LYS 90 HD2 0.02 0.01 -0.06 -0.04 1.69 1.63 1s4iD1 LYS 90 HD3 0.02 -0.11 -0.01 -0.04 1.68 1.54 1s4iD1 LYS 90 HE2 0.02 0.08 -0.08 -0.04 2.99 2.96 1s4iD1 LYS 90 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 1s4iD1 GLY 91 H -0.00 0.83 -0.25 -0.55 8.43 8.46 1s4iD1 GLY 91 HA2 -0.01 0.10 -0.01 -0.51 4.01 3.58 1s4iD1 GLY 91 HA3 -0.01 0.05 0.25 -0.51 4.01 3.79 1s4iD1 SER 92 H 0.01 0.62 -0.10 -0.55 8.46 8.43 1s4iD1 SER 92 HA 0.02 0.15 0.79 -0.75 4.49 4.70 1s4iD1 SER 92 HB2 0.02 0.06 -0.24 -0.04 3.95 3.75 1s4iD1 SER 92 HB3 0.02 -0.05 -0.29 -0.04 3.93 3.56 1s4iD1 CYS 93 H 0.03 0.20 -0.06 -0.55 8.50 8.13 1s4iD1 CYS 93 HA 0.04 0.22 0.92 -0.75 4.58 5.02 1s4iD1 CYS 93 HB2 -0.01 -0.02 0.10 -0.04 2.97 2.99 1s4iD1 CYS 93 HB3 -0.10 0.04 -0.03 -0.04 2.97 2.84 1s4iD1 VAL 94 H 0.16 1.33 0.16 -0.55 8.24 9.35 1s4iD1 VAL 94 HA 0.11 0.05 0.96 -0.75 4.13 4.50 1s4iD1 VAL 94 HB 0.05 -0.10 0.12 -0.04 2.12 2.14 1s4iD1 VAL 94 HG13 0.02 0.03 -0.04 -0.04 0.97 0.94 1s4iD1 VAL 94 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.71 1s4iD1 ARG 95 H 0.12 0.20 0.09 -0.55 8.46 8.32 1s4iD1 ARG 95 HA -0.29 0.13 0.15 -0.75 4.34 3.57 1s4iD1 ARG 95 HB2 -0.12 0.14 0.06 -0.04 1.90 1.93 1s4iD1 ARG 95 HB3 0.17 0.04 0.01 -0.04 1.80 1.98 1s4iD1 ARG 95 HG2 0.01 -0.06 -0.06 -0.04 1.67 1.52 1s4iD1 ARG 95 HG3 -0.06 0.03 -0.37 -0.04 1.67 1.23 1s4iD1 ARG 95 HD2 -0.01 0.02 -0.16 -0.04 3.22 3.02 1s4iD1 ARG 95 HD3 0.03 -0.02 -0.19 -0.04 3.22 2.99 1s4iD1 PRO 96 HA -0.47 0.10 0.48 -0.51 4.44 4.04 1s4iD1 PRO 96 HB2 -0.19 0.00 0.07 -0.04 2.28 2.13 1s4iD1 PRO 96 HB3 -0.15 0.14 0.18 -0.04 2.02 2.15 1s4iD1 PRO 96 HG2 -0.13 -0.03 0.11 -0.04 2.03 1.94 1s4iD1 PRO 96 HG3 -0.09 0.02 0.10 -0.04 2.03 2.01 1s4iD1 PRO 96 HD2 -0.11 0.03 0.31 -0.04 3.68 3.87 1s4iD1 PRO 96 HD3 -0.09 0.06 0.19 -0.04 3.65 3.77 1s4iD1 ASP 97 H -0.39 0.04 0.11 -0.55 8.40 7.61 1s4iD1 ASP 97 HA -0.29 0.22 -0.35 -0.75 4.63 3.45 1s4iD1 ASP 97 HB2 -0.14 0.01 0.10 -0.04 2.71 2.63 1s4iD1 ASP 97 HB3 -0.10 -0.01 0.15 -0.04 2.70 2.70 1s4iD1 PHE 98 H -0.48 0.02 -0.03 -0.55 8.34 7.30 1s4iD1 PHE 98 HA -0.05 0.26 -0.00 -0.75 4.62 4.07 1s4iD1 PHE 98 HB2 -0.14 0.14 0.29 -0.04 3.15 3.39 1s4iD1 PHE 98 HB3 -0.11 -0.01 -0.00 -0.04 3.06 2.90 1s4iD1 PHE 98 HD2 -0.07 -0.00 -0.39 -0.04 7.28 6.78 1s4iD1 PHE 98 HE2 -0.03 -0.04 -0.45 -0.04 7.38 6.81 1s4iD1 PHE 98 HZ -0.02 0.12 -0.53 -0.04 7.32 6.84 1s4iD1 GLU 99 H -0.03 0.01 -0.15 -0.55 8.60 7.89 1s4iD1 GLU 99 HA -0.02 0.17 0.19 -0.75 4.29 3.87 1s4iD1 GLU 99 HB2 -0.02 -0.09 0.04 -0.04 2.09 1.98 1s4iD1 GLU 99 HB3 -0.01 0.03 -0.06 -0.04 1.99 1.92 1s4iD1 GLU 99 HG2 -0.04 -0.08 0.00 -0.04 2.34 2.18 1s4iD1 GLU 99 HG3 -0.02 -0.01 -0.00 -0.04 2.34 2.27 1s4iD1 SER 100 H 0.01 -0.08 -0.24 -0.55 8.46 7.61 1s4iD1 SER 100 HA 0.02 0.05 0.36 -0.75 4.49 4.17 1s4iD1 SER 100 HB2 0.03 -0.00 0.10 -0.04 3.95 4.04 1s4iD1 SER 100 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1s4iD1 ALA 101 H 0.04 0.59 0.07 -0.55 8.40 8.55 1s4iD1 ALA 101 HA 0.02 0.05 0.44 -0.75 4.34 4.10 1s4iD1 ALA 101 HB3 0.02 -0.05 -0.12 -0.04 1.41 1.22 1s4iD1 GLY 102 H 0.03 0.08 0.19 -0.55 8.43 8.18 1s4iD1 GLY 102 HA2 0.06 -0.19 0.36 -0.51 4.01 3.74 1s4iD1 GLY 102 HA3 0.06 0.43 1.34 -0.51 4.01 5.32 1s4iD1 GLY 103 H 0.15 0.09 0.32 -0.55 8.43 8.44 1s4iD1 GLY 103 HA2 0.35 0.11 0.13 -0.51 4.01 4.08 1s4iD1 GLY 103 HA3 0.12 0.06 0.44 -0.51 4.01 4.13 1s4iD1 PRO 104 HA -0.44 0.02 -0.37 -0.51 4.44 3.14 1s4iD1 PRO 104 HB2 -0.79 0.03 -0.04 -0.04 2.28 1.44 1s4iD1 PRO 104 HB3 -0.58 0.02 0.03 -0.04 2.02 1.45 1s4iD1 PRO 104 HG2 -0.40 0.04 0.08 -0.04 2.03 1.72 1s4iD1 PRO 104 HG3 -0.16 0.02 0.08 -0.04 2.03 1.93 1s4iD1 PRO 104 HD2 -0.09 0.10 0.11 -0.04 3.68 3.75 1s4iD1 PRO 104 HD3 0.02 0.07 0.14 -0.04 3.65 3.83 1s4iD1 PHE 105 H -0.17 0.67 0.23 -0.55 8.34 8.52 1s4iD1 PHE 105 HA -0.13 0.05 0.58 -0.75 4.62 4.37 1s4iD1 PHE 105 HB2 -0.18 0.02 -0.30 -0.04 3.15 2.65 1s4iD1 PHE 105 HB3 -0.20 -0.08 0.12 -0.04 3.06 2.86 1s4iD1 PHE 105 HD2 -0.10 -0.04 -0.18 -0.04 7.28 6.93 1s4iD1 PHE 105 HE2 -0.05 0.11 -0.05 -0.04 7.38 7.34 1s4iD1 PHE 105 HZ -0.04 -0.02 -0.47 -0.04 7.32 6.74 1s4iD1 ASN 106 H -0.46 0.22 0.07 -0.55 8.53 7.81 1s4iD1 ASN 106 HA -0.25 -0.04 0.90 -0.75 4.76 4.61 1s4iD1 ASN 106 HB2 -0.22 0.01 -0.38 -0.04 2.88 2.25 1s4iD1 ASN 106 HB3 -0.14 0.12 0.14 -0.04 2.79 2.87 1s4iD1 ASN 106 HD21 0.04 0.03 0.03 -0.04 7.03 7.09 1s4iD1 ASN 106 HD22 -0.01 0.05 0.10 -0.04 7.74 7.84 1s4iD1 PRO 107 HA -0.20 0.14 0.67 -0.51 4.44 4.54 1s4iD1 PRO 107 HB2 -0.16 0.03 0.08 -0.04 2.28 2.20 1s4iD1 PRO 107 HB3 -0.30 0.07 0.17 -0.04 2.02 1.91 1s4iD1 PRO 107 HG2 -0.26 0.00 -0.02 -0.04 2.03 1.72 1s4iD1 PRO 107 HG3 -0.59 0.12 0.07 -0.04 2.03 1.59 1s4iD1 PRO 107 HD2 -0.49 0.03 0.21 -0.04 3.68 3.39 1s4iD1 PRO 107 HD3 -1.61 0.09 -0.08 -0.04 3.65 2.01 1s4iD1 LEU 108 H -0.15 0.04 -0.18 -0.55 8.37 7.53 1s4iD1 LEU 108 HA -0.05 0.23 0.84 -0.75 4.35 4.62 1s4iD1 LEU 108 HB2 -0.05 -0.03 0.09 -0.04 1.64 1.61 1s4iD1 LEU 108 HB3 0.01 0.06 0.09 -0.04 1.64 1.76 1s4iD1 LEU 108 HG 0.01 0.02 0.04 -0.04 1.64 1.66 1s4iD1 LEU 108 HD13 -0.04 0.01 -0.18 -0.04 0.93 0.67 1s4iD1 LEU 108 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1s4iD1 ASN 109 H -0.06 0.20 -0.42 -0.55 8.53 7.71 1s4iD1 ASN 109 HA -0.01 0.04 0.26 -0.75 4.76 4.29 1s4iD1 ASN 109 HB2 -0.02 -0.00 0.05 -0.04 2.88 2.86 1s4iD1 ASN 109 HB3 -0.02 0.04 0.14 -0.04 2.79 2.91 1s4iD1 ASN 109 HD21 -0.00 -0.05 -0.02 -0.04 7.03 6.92 1s4iD1 ASN 109 HD22 -0.01 0.00 0.05 -0.04 7.74 7.74 1s4iD1 LYS 110 H 0.01 -0.03 -0.17 -0.55 8.42 7.67 1s4iD1 LYS 110 HA -0.03 0.27 0.93 -0.75 4.32 4.73 1s4iD1 LYS 110 HB2 -0.09 -0.10 -0.27 -0.04 1.87 1.38 1s4iD1 LYS 110 HB3 -0.02 0.31 0.00 -0.04 1.79 2.05 1s4iD1 LYS 110 HG2 0.01 -0.25 -0.36 -0.04 1.46 0.82 1s4iD1 LYS 110 HG3 0.05 0.26 -0.05 -0.04 1.46 1.69 1s4iD1 LYS 110 HD2 0.02 0.09 -0.16 -0.04 1.69 1.60 1s4iD1 LYS 110 HD3 0.12 -0.08 -0.07 -0.04 1.68 1.61 1s4iD1 LYS 110 HE2 0.24 -0.06 -0.16 -0.04 2.99 2.97 1s4iD1 LYS 110 HE3 -0.01 0.17 -0.23 -0.04 2.99 2.88 1s4iD1 GLU 111 H -0.09 0.54 0.07 -0.55 8.60 8.57 1s4iD1 GLU 111 HA -0.10 0.09 0.66 -0.75 4.29 4.19 1s4iD1 GLU 111 HB2 -0.09 0.01 -0.35 -0.04 2.09 1.62 1s4iD1 GLU 111 HB3 -0.06 -0.02 0.02 -0.04 1.99 1.88 1s4iD1 GLU 111 HG2 -0.03 0.00 -0.05 -0.04 2.34 2.22 1s4iD1 GLU 111 HG3 -0.04 0.10 -0.06 -0.04 2.34 2.29 1s4iD1 HIS 112 H -0.07 0.08 0.08 -0.55 8.41 7.95 1s4iD1 HIS 112 HA -0.84 0.01 0.67 -0.75 4.63 3.72 1s4iD1 HIS 112 HB2 0.08 0.33 0.05 -0.04 3.26 3.69 1s4iD1 HIS 112 HB3 -0.08 -0.02 -0.20 -0.04 3.20 2.86 1s4iD1 HIS 112 HD2 -0.04 -0.09 -0.58 -0.04 6.97 6.21 1s4iD1 HIS 112 HE1 -0.41 0.08 -0.06 -0.04 7.75 7.33 1s4iD1 GLY 113 H -0.75 0.03 0.10 -0.55 8.43 7.26 1s4iD1 GLY 113 HA2 -0.77 -0.10 0.22 -0.51 4.01 2.84 1s4iD1 GLY 113 HA3 -0.27 0.24 0.09 -0.51 4.01 3.56 1s4iD1 PHE 114 H -0.47 0.06 0.13 -0.55 8.34 7.52 1s4iD1 PHE 114 HA -0.11 0.13 0.39 -0.75 4.62 4.28 1s4iD1 PHE 114 HB2 -0.36 -0.04 0.08 -0.04 3.15 2.79 1s4iD1 PHE 114 HB3 -0.19 0.06 0.00 -0.04 3.06 2.90 1s4iD1 PHE 114 HD2 -0.81 0.01 -0.04 -0.04 7.28 6.40 1s4iD1 PHE 114 HE2 -0.20 0.05 -0.19 -0.04 7.38 6.99 1s4iD1 PHE 114 HZ -0.06 0.12 -0.34 -0.04 7.32 7.00 1s4iD1 ASN 115 H 0.12 0.32 0.01 -0.55 8.53 8.43 1s4iD1 ASN 115 HA 0.07 0.15 0.71 -0.75 4.76 4.93 1s4iD1 ASN 115 HB2 0.10 0.07 -0.02 -0.04 2.88 2.98 1s4iD1 ASN 115 HB3 0.07 -0.04 0.11 -0.04 2.79 2.88 1s4iD1 ASN 115 HD21 0.21 -0.02 -0.07 -0.04 7.03 7.12 1s4iD1 ASN 115 HD22 0.11 0.05 -0.17 -0.04 7.74 7.70 1s4iD1 ASN 116 H -0.00 0.23 -0.37 -0.55 8.53 7.83 1s4iD1 ASN 116 HA 0.00 0.13 0.70 -0.75 4.76 4.84 1s4iD1 ASN 116 HB2 -0.02 0.06 0.14 -0.04 2.88 3.01 1s4iD1 ASN 116 HB3 -0.06 0.04 0.12 -0.04 2.79 2.85 1s4iD1 ASN 116 HD21 -0.02 -0.12 -0.02 -0.04 7.03 6.83 1s4iD1 ASN 116 HD22 -0.01 0.40 0.07 -0.04 7.74 8.16 1s4iD1 PRO 117 HA -0.03 0.13 0.46 -0.51 4.44 4.48 1s4iD1 PRO 117 HB2 -0.02 -0.05 0.02 -0.04 2.28 2.19 1s4iD1 PRO 117 HB3 -0.02 0.02 0.08 -0.04 2.02 2.06 1s4iD1 PRO 117 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 1s4iD1 PRO 117 HG3 -0.01 0.06 0.11 -0.04 2.03 2.14 1s4iD1 PRO 117 HD2 -0.00 -0.01 0.29 -0.04 3.68 3.92 1s4iD1 PRO 117 HD3 0.00 0.57 0.36 -0.04 3.65 4.55 1s4iD1 MET 118 H -0.03 0.02 -0.27 -0.55 8.47 7.64 1s4iD1 MET 118 HA -0.05 0.33 1.01 -0.75 4.52 5.06 1s4iD1 MET 118 HB2 -0.03 -0.07 0.04 -0.04 2.15 2.05 1s4iD1 MET 118 HB3 -0.04 -0.04 0.16 -0.04 2.03 2.08 1s4iD1 MET 118 HG2 -0.03 -0.00 0.03 -0.04 2.63 2.59 1s4iD1 MET 118 HG3 -0.03 0.11 -0.02 -0.04 2.56 2.58 1s4iD1 MET 118 HE3 -0.02 -0.01 -0.01 -0.04 2.10 2.03 1s4iD1 GLY 119 H -0.05 0.52 -0.33 -0.55 8.43 8.03 1s4iD1 GLY 119 HA2 -0.14 0.03 0.29 -0.51 4.01 3.68 1s4iD1 GLY 119 HA3 -0.10 0.16 0.20 -0.51 4.01 3.76 1s4iD1 HIS 120 H -0.18 0.05 0.09 -0.55 8.41 7.82 1s4iD1 HIS 120 HA -0.07 0.02 0.14 -0.75 4.63 3.97 1s4iD1 HIS 120 HB2 -0.06 0.36 -0.13 -0.04 3.26 3.39 1s4iD1 HIS 120 HB3 -0.06 -0.09 0.06 -0.04 3.20 3.07 1s4iD1 HIS 120 HD2 0.02 0.02 -0.05 -0.04 6.97 6.92 1s4iD1 HIS 120 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.64 1s4iD1 HIS 121 H -0.32 -0.08 0.14 -0.55 8.41 7.61 1s4iD1 HIS 121 HA -0.13 0.09 0.68 -0.75 4.63 4.51 1s4iD1 HIS 121 HB2 -0.20 -0.14 0.19 -0.04 3.26 3.07 1s4iD1 HIS 121 HB3 -0.15 0.05 0.03 -0.04 3.20 3.09 1s4iD1 HIS 121 HD2 0.09 -0.08 0.05 -0.04 6.97 6.99 1s4iD1 HIS 121 HE1 -0.04 0.06 -0.04 -0.04 7.75 7.69 1s4iD1 ALA 122 H -0.10 0.08 0.31 -0.55 8.40 8.14 1s4iD1 ALA 122 HA -0.06 0.02 0.48 -0.75 4.34 4.03 1s4iD1 ALA 122 HB3 -0.09 0.05 0.13 -0.04 1.41 1.46 1s4iD1 GLY 123 H 0.02 0.50 -0.08 -0.55 8.43 8.33 1s4iD1 GLY 123 HA2 0.03 0.10 0.55 -0.51 4.01 4.18 1s4iD1 GLY 123 HA3 -0.02 0.08 0.46 -0.51 4.01 4.02 1s4iD1 ASP 124 H -0.04 0.49 -0.33 -0.55 8.40 7.97 1s4iD1 ASP 124 HA 0.02 0.01 0.65 -0.75 4.63 4.55 1s4iD1 ASP 124 HB2 -0.34 0.17 0.15 -0.04 2.71 2.66 1s4iD1 ASP 124 HB3 -0.81 -0.04 0.00 -0.04 2.70 1.82 1s4iD1 LEU 125 H 0.19 0.33 0.42 -0.55 8.37 8.76 1s4iD1 LEU 125 HA 0.32 0.17 0.85 -0.75 4.35 4.94 1s4iD1 LEU 125 HB2 0.07 0.15 -0.02 -0.04 1.64 1.80 1s4iD1 LEU 125 HB3 0.22 0.00 0.05 -0.04 1.64 1.87 1s4iD1 LEU 125 HG -0.07 0.10 -0.26 -0.04 1.64 1.37 1s4iD1 LEU 125 HD13 -0.53 -0.04 -0.24 -0.04 0.93 0.08 1s4iD1 LEU 125 HD23 0.08 0.03 -0.18 -0.04 0.89 0.78 1s4iD1 PRO 126 HA 0.52 -0.04 0.50 -0.51 4.44 4.92 1s4iD1 PRO 126 HB2 0.20 0.12 -0.02 -0.04 2.28 2.54 1s4iD1 PRO 126 HB3 0.20 -0.01 0.13 -0.04 2.02 2.30 1s4iD1 PRO 126 HG2 0.10 0.03 0.12 -0.04 2.03 2.23 1s4iD1 PRO 126 HG3 0.01 0.02 0.11 -0.04 2.03 2.12 1s4iD1 PRO 126 HD2 0.24 0.09 0.19 -0.04 3.68 4.16 1s4iD1 PRO 126 HD3 0.23 0.18 0.26 -0.04 3.65 4.27 1s4iD1 ASN 127 H 0.50 0.03 0.15 -0.55 8.53 8.66 1s4iD1 ASN 127 HA 0.20 0.18 0.60 -0.75 4.76 4.98 1s4iD1 ASN 127 HB2 0.14 -0.01 -0.01 -0.04 2.88 2.95 1s4iD1 ASN 127 HB3 0.07 -0.00 -0.14 -0.04 2.79 2.68 1s4iD1 ASN 127 HD21 -0.46 0.35 0.12 -0.04 7.03 7.00 1s4iD1 ASN 127 HD22 -0.11 0.01 0.02 -0.04 7.74 7.62 1s4iD1 LEU 128 H 0.07 0.68 0.28 -0.55 8.37 8.85 1s4iD1 LEU 128 HA -0.01 0.13 0.65 -0.75 4.35 4.37 1s4iD1 LEU 128 HB2 -0.08 0.01 0.04 -0.04 1.64 1.57 1s4iD1 LEU 128 HB3 -0.13 -0.04 -0.05 -0.04 1.64 1.38 1s4iD1 LEU 128 HG -0.17 0.08 -0.08 -0.04 1.64 1.44 1s4iD1 LEU 128 HD13 -0.66 -0.01 -0.11 -0.04 0.93 0.11 1s4iD1 LEU 128 HD23 -0.39 -0.00 -0.14 -0.04 0.89 0.32 1s4iD1 GLU 129 H -0.02 0.17 0.06 -0.55 8.60 8.27 1s4iD1 GLU 129 HA 0.00 0.28 0.92 -0.75 4.29 4.73 1s4iD1 GLU 129 HB2 0.00 -0.06 0.12 -0.04 2.09 2.11 1s4iD1 GLU 129 HB3 0.01 0.06 -0.01 -0.04 1.99 2.01 1s4iD1 GLU 129 HG2 0.03 0.03 -0.15 -0.04 2.34 2.21 1s4iD1 GLU 129 HG3 0.03 -0.02 -0.04 -0.04 2.34 2.26 1s4iD1 VAL 130 H -0.01 0.68 -0.01 -0.55 8.24 8.34 1s4iD1 VAL 130 HA -0.04 0.10 0.50 -0.75 4.13 3.94 1s4iD1 VAL 130 HB -0.02 0.02 -0.05 -0.04 2.12 2.02 1s4iD1 VAL 130 HG13 -0.03 0.01 -0.65 -0.04 0.97 0.26 1s4iD1 VAL 130 HG23 -0.03 0.02 -0.22 -0.04 0.95 0.68 1s4iD1 GLY 131 H -0.03 0.65 0.24 -0.55 8.43 8.75 1s4iD1 GLY 131 HA2 -0.01 0.14 0.47 -0.51 4.01 4.10 1s4iD1 GLY 131 HA3 -0.02 0.02 0.39 -0.51 4.01 3.88 1s4iD1 ALA 132 H -0.01 0.16 0.18 -0.55 8.40 8.19 1s4iD1 ALA 132 HA -0.01 0.11 0.40 -0.75 4.34 4.09 1s4iD1 ALA 132 HB3 -0.01 0.01 0.07 -0.04 1.41 1.45 1s4iD1 ASP 133 H -0.01 0.05 -0.01 -0.55 8.40 7.88 1s4iD1 ASP 133 HA -0.01 0.09 0.45 -0.75 4.63 4.41 1s4iD1 ASP 133 HB2 -0.02 -0.09 -0.03 -0.04 2.71 2.53 1s4iD1 ASP 133 HB3 -0.02 -0.60 -0.16 -0.04 2.70 1.87 1s4iD1 GLY 134 H -0.02 0.54 -0.46 -0.55 8.43 7.95 1s4iD1 GLY 134 HA2 -0.02 0.19 0.14 -0.51 4.01 3.81 1s4iD1 GLY 134 HA3 -0.02 0.11 0.64 -0.51 4.01 4.23 1s4iD1 LYS 135 H -0.03 -0.06 -0.29 -0.55 8.42 7.48 1s4iD1 LYS 135 HA -0.06 0.31 0.85 -0.75 4.32 4.66 1s4iD1 LYS 135 HB2 -0.04 -0.14 -0.08 -0.04 1.87 1.57 1s4iD1 LYS 135 HB3 -0.06 0.12 -0.06 -0.04 1.79 1.75 1s4iD1 LYS 135 HG2 -0.04 0.02 -0.12 -0.04 1.46 1.28 1s4iD1 LYS 135 HG3 -0.03 0.12 -0.34 -0.04 1.46 1.17 1s4iD1 LYS 135 HD2 -0.02 -0.07 -0.07 -0.04 1.69 1.49 1s4iD1 LYS 135 HD3 -0.03 0.02 -0.10 -0.04 1.68 1.53 1s4iD1 LYS 135 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.86 1s4iD1 LYS 135 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.85 1s4iD1 VAL 136 H -0.10 0.59 0.22 -0.55 8.24 8.40 1s4iD1 VAL 136 HA -0.07 0.13 0.63 -0.75 4.13 4.07 1s4iD1 VAL 136 HB -0.09 0.04 -0.14 -0.04 2.12 1.89 1s4iD1 VAL 136 HG13 -0.18 -0.00 -0.08 -0.04 0.97 0.67 1s4iD1 VAL 136 HG23 -0.12 0.00 -0.15 -0.04 0.95 0.64 1s4iD1 ASP 137 H -0.07 0.23 -0.13 -0.55 8.40 7.89 1s4iD1 ASP 137 HA -0.15 0.36 1.20 -0.75 4.63 5.29 1s4iD1 ASP 137 HB2 -0.08 -0.02 -0.14 -0.04 2.71 2.44 1s4iD1 ASP 137 HB3 -0.04 -0.04 0.19 -0.04 2.70 2.77 1s4iD1 VAL 138 H -0.07 0.53 0.25 -0.55 8.24 8.39 1s4iD1 VAL 138 HA -0.01 0.20 0.87 -0.75 4.13 4.43 1s4iD1 VAL 138 HB -0.00 0.04 0.09 -0.04 2.12 2.21 1s4iD1 VAL 138 HG13 -0.03 -0.04 -0.11 -0.04 0.97 0.75 1s4iD1 VAL 138 HG23 -0.04 -0.00 -0.20 -0.04 0.95 0.67 1s4iD1 ILE 139 H 0.00 0.21 0.16 -0.55 8.25 8.07 1s4iD1 ILE 139 HA 0.06 0.30 1.04 -0.75 4.18 4.82 1s4iD1 ILE 139 HB 0.02 -0.02 0.09 -0.04 1.89 1.94 1s4iD1 ILE 139 HG12 -0.20 -0.01 -0.12 -0.04 1.49 1.12 1s4iD1 ILE 139 HG13 -0.20 0.06 -0.22 -0.04 1.21 0.81 1s4iD1 ILE 139 HG23 0.18 -0.01 -0.23 -0.04 0.93 0.83 1s4iD1 ILE 139 HD13 -0.15 -0.02 -0.11 -0.04 0.88 0.55 1s4iD1 MET 140 H 0.12 0.67 0.31 -0.55 8.47 9.02 1s4iD1 MET 140 HA 0.09 0.17 0.91 -0.75 4.52 4.93 1s4iD1 MET 140 HB2 0.14 0.05 0.12 -0.04 2.15 2.41 1s4iD1 MET 140 HB3 0.12 -0.02 -0.08 -0.04 2.03 2.01 1s4iD1 MET 140 HG2 0.24 0.00 -0.01 -0.04 2.63 2.83 1s4iD1 MET 140 HG3 0.23 0.02 -0.31 -0.04 2.56 2.46 1s4iD1 MET 140 HE3 0.16 0.01 -0.12 -0.04 2.10 2.11 1s4iD1 ASN 141 H 0.08 0.17 0.18 -0.55 8.53 8.40 1s4iD1 ASN 141 HA 0.09 0.20 0.98 -0.75 4.76 5.28 1s4iD1 ASN 141 HB2 0.05 -0.02 0.02 -0.04 2.88 2.88 1s4iD1 ASN 141 HB3 0.04 -0.02 0.13 -0.04 2.79 2.89 1s4iD1 ASN 141 HD21 0.03 0.43 -0.22 -0.04 7.03 7.23 1s4iD1 ASN 141 HD22 0.05 -0.05 -0.24 -0.04 7.74 7.46 1s4iD1 ALA 142 H 0.08 0.82 0.27 -0.55 8.40 9.02 1s4iD1 ALA 142 HA 0.09 0.20 0.71 -0.75 4.34 4.57 1s4iD1 ALA 142 HB3 0.10 -0.01 0.03 -0.04 1.41 1.49 1s4iD1 PRO 143 HA 0.03 0.18 0.07 -0.51 4.44 4.21 1s4iD1 PRO 143 HB2 0.01 0.00 -0.06 -0.04 2.28 2.19 1s4iD1 PRO 143 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 1s4iD1 PRO 143 HG2 0.02 0.01 0.07 -0.04 2.03 2.08 1s4iD1 PRO 143 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 1s4iD1 PRO 143 HD2 0.06 0.20 0.18 -0.04 3.68 4.09 1s4iD1 PRO 143 HD3 0.03 0.19 -0.09 -0.04 3.65 3.74 1s4iD1 ASP 144 H 0.03 0.21 -0.21 -0.55 8.40 7.89 1s4iD1 ASP 144 HA 0.03 0.13 0.78 -0.75 4.63 4.81 1s4iD1 ASP 144 HB2 -0.01 0.13 0.19 -0.04 2.71 2.98 1s4iD1 ASP 144 HB3 -0.02 -0.05 0.18 -0.04 2.70 2.77 1s4iD1 THR 145 H 0.05 0.30 -0.14 -0.55 8.28 7.94 1s4iD1 THR 145 HA 0.12 0.32 0.74 -0.75 4.39 4.81 1s4iD1 THR 145 HB -0.05 -0.02 0.07 -0.04 4.32 4.28 1s4iD1 THR 145 HG23 0.02 -0.01 -0.26 -0.04 1.22 0.93 1s4iD1 SER 146 H 0.02 0.59 0.20 -0.55 8.46 8.73 1s4iD1 SER 146 HA 0.02 0.15 0.48 -0.75 4.49 4.39 1s4iD1 SER 146 HB2 0.03 0.12 -0.17 -0.04 3.95 3.89 1s4iD1 SER 146 HB3 0.04 -0.04 -0.36 -0.04 3.93 3.52 1s4iD1 LEU 147 H 0.02 0.20 0.05 -0.55 8.37 8.09 1s4iD1 LEU 147 HA -0.01 0.14 0.73 -0.75 4.35 4.45 1s4iD1 LEU 147 HB2 0.04 0.02 0.05 -0.04 1.64 1.71 1s4iD1 LEU 147 HB3 0.04 0.06 0.16 -0.04 1.64 1.86 1s4iD1 LEU 147 HG 0.02 -0.04 -0.29 -0.04 1.64 1.30 1s4iD1 LEU 147 HD13 0.13 0.01 -0.10 -0.04 0.93 0.93 1s4iD1 LEU 147 HD23 -0.07 0.01 -0.03 -0.04 0.89 0.76 1s4iD1 LYS 148 H 0.02 0.04 -0.15 -0.55 8.42 7.78 1s4iD1 LYS 148 HA 0.02 0.18 0.43 -0.75 4.32 4.20 1s4iD1 LYS 148 HB2 0.02 -0.07 0.08 -0.04 1.87 1.85 1s4iD1 LYS 148 HB3 0.02 -0.07 0.07 -0.04 1.79 1.77 1s4iD1 LYS 148 HG2 0.02 0.12 -0.03 -0.04 1.46 1.53 1s4iD1 LYS 148 HG3 0.02 0.01 -0.01 -0.04 1.46 1.44 1s4iD1 LYS 148 HD2 0.01 -0.05 -0.04 -0.04 1.69 1.58 1s4iD1 LYS 148 HD3 0.01 0.05 -0.03 -0.04 1.68 1.68 1s4iD1 LYS 148 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 1s4iD1 LYS 148 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 1s4iD1 LYS 149 H 0.02 0.22 0.20 -0.55 8.42 8.30 1s4iD1 LYS 149 HA 0.02 0.03 0.43 -0.75 4.32 4.04 1s4iD1 LYS 149 HB2 0.02 0.02 0.19 -0.04 1.87 2.06 1s4iD1 LYS 149 HB3 0.01 0.00 0.03 -0.04 1.79 1.80 1s4iD1 LYS 149 HG2 0.01 0.01 0.08 -0.04 1.46 1.53 1s4iD1 LYS 149 HG3 0.01 0.05 0.05 -0.04 1.46 1.54 1s4iD1 LYS 149 HD2 0.01 -0.00 -0.02 -0.04 1.69 1.63 1s4iD1 LYS 149 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 1s4iD1 LYS 149 HE2 0.01 0.06 0.01 -0.04 2.99 3.02 1s4iD1 LYS 149 HE3 0.01 -0.00 -0.00 -0.04 2.99 2.96 1s4iD1 GLY 150 H 0.02 0.15 0.17 -0.55 8.43 8.22 1s4iD1 GLY 150 HA2 0.02 -0.00 0.35 -0.51 4.01 3.86 1s4iD1 GLY 150 HA3 0.01 0.15 0.70 -0.51 4.01 4.37 1s4iD1 SER 151 H 0.02 0.44 -0.27 -0.55 8.46 8.12 1s4iD1 SER 151 HA 0.02 0.09 0.59 -0.75 4.49 4.44 1s4iD1 SER 151 HB2 0.02 0.04 0.07 -0.04 3.95 4.04 1s4iD1 SER 151 HB3 0.03 0.20 0.10 -0.04 3.93 4.21 1s4iD1 LYS 152 H 0.02 0.15 0.14 -0.55 8.42 8.18 1s4iD1 LYS 152 HA 0.03 0.16 0.45 -0.75 4.32 4.21 1s4iD1 LYS 152 HB2 -0.01 0.07 0.05 -0.04 1.87 1.94 1s4iD1 LYS 152 HB3 0.00 0.05 0.10 -0.04 1.79 1.90 1s4iD1 LYS 152 HG2 0.01 0.02 0.07 -0.04 1.46 1.52 1s4iD1 LYS 152 HG3 0.02 -0.14 0.08 -0.04 1.46 1.37 1s4iD1 LYS 152 HD2 -0.02 0.03 -0.13 -0.04 1.69 1.53 1s4iD1 LYS 152 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.65 1s4iD1 LYS 152 HE2 0.01 -0.01 -0.07 -0.04 2.99 2.88 1s4iD1 LYS 152 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 1s4iD1 LEU 153 H 0.06 -0.00 -0.23 -0.55 8.37 7.65 1s4iD1 LEU 153 HA 0.18 0.21 0.51 -0.75 4.35 4.50 1s4iD1 LEU 153 HB2 0.07 -0.08 -0.19 -0.04 1.64 1.40 1s4iD1 LEU 153 HB3 0.11 0.04 -0.25 -0.04 1.64 1.50 1s4iD1 LEU 153 HG 0.03 -0.10 -0.09 -0.04 1.64 1.44 1s4iD1 LEU 153 HD13 0.03 -0.01 -0.11 -0.04 0.93 0.81 1s4iD1 LEU 153 HD23 0.01 0.07 -0.14 -0.04 0.89 0.79 1s4iD1 ASN 154 H 0.11 0.30 -0.62 -0.55 8.53 7.77 1s4iD1 ASN 154 HA 0.02 0.05 0.22 -0.75 4.76 4.30 1s4iD1 ASN 154 HB2 0.03 0.08 -0.13 -0.04 2.88 2.82 1s4iD1 ASN 154 HB3 0.05 0.15 -0.03 -0.04 2.79 2.93 1s4iD1 ASN 154 HD21 0.00 0.34 -0.43 -0.04 7.03 6.90 1s4iD1 ASN 154 HD22 0.02 -0.11 -0.14 -0.04 7.74 7.47 1s4iD1 ILE 155 H -0.12 0.54 0.28 -0.55 8.25 8.40 1s4iD1 ILE 155 HA -0.47 0.23 0.79 -0.75 4.18 3.97 1s4iD1 ILE 155 HB -0.46 -0.02 0.05 -0.04 1.89 1.42 1s4iD1 ILE 155 HG12 -0.15 0.14 0.09 -0.04 1.49 1.53 1s4iD1 ILE 155 HG13 -0.15 -0.02 -0.15 -0.04 1.21 0.86 1s4iD1 ILE 155 HG23 -1.02 0.02 -0.07 -0.04 0.93 -0.18 1s4iD1 ILE 155 HD13 -0.07 -0.01 -0.12 -0.04 0.88 0.64 1s4iD1 LEU 156 H -0.08 0.04 -0.26 -0.55 8.37 7.52 1s4iD1 LEU 156 HA -0.08 0.26 0.87 -0.75 4.35 4.64 1s4iD1 LEU 156 HB2 -0.06 -0.07 0.10 -0.04 1.64 1.57 1s4iD1 LEU 156 HB3 -0.06 0.05 0.14 -0.04 1.64 1.73 1s4iD1 LEU 156 HG -0.18 -0.08 -0.11 -0.04 1.64 1.24 1s4iD1 LEU 156 HD13 -0.35 0.01 -0.01 -0.04 0.93 0.54 1s4iD1 LEU 156 HD23 -0.13 0.06 -0.14 -0.04 0.89 0.64 1s4iD1 ASP 157 H -0.03 0.21 -0.42 -0.55 8.40 7.61 1s4iD1 ASP 157 HA 0.01 0.16 0.70 -0.75 4.63 4.75 1s4iD1 ASP 157 HB2 0.02 -0.15 0.19 -0.04 2.71 2.73 1s4iD1 ASP 157 HB3 0.03 0.05 0.02 -0.04 2.70 2.76 1s4iD1 GLU 158 H 0.01 0.14 0.12 -0.55 8.60 8.33 1s4iD1 GLU 158 HA 0.01 0.09 0.22 -0.75 4.29 3.85 1s4iD1 GLU 158 HB2 0.01 -0.02 0.15 -0.04 2.09 2.19 1s4iD1 GLU 158 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 1s4iD1 GLU 158 HG2 0.01 0.03 0.00 -0.04 2.34 2.34 1s4iD1 GLU 158 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 1s4iD1 ASP 159 H 0.01 0.03 -0.18 -0.55 8.40 7.72 1s4iD1 ASP 159 HA 0.01 0.07 0.38 -0.75 4.63 4.34 1s4iD1 ASP 159 HB2 0.02 0.13 0.09 -0.04 2.71 2.91 1s4iD1 ASP 159 HB3 0.01 -0.06 0.13 -0.04 2.70 2.73 1s4iD1 GLY 160 H -0.01 0.20 -0.48 -0.55 8.43 7.59 1s4iD1 GLY 160 HA2 -0.05 0.03 0.41 -0.51 4.01 3.89 1s4iD1 GLY 160 HA3 -0.03 0.14 0.67 -0.51 4.01 4.27 1s4iD1 SER 161 H -0.07 0.56 0.39 -0.55 8.46 8.79 1s4iD1 SER 161 HA -0.08 0.11 0.44 -0.75 4.49 4.19 1s4iD1 SER 161 HB2 -0.31 -0.10 -0.02 -0.04 3.95 3.48 1s4iD1 SER 161 HB3 -0.37 0.03 0.07 -0.04 3.93 3.62 1s4iD1 ALA 162 H -0.11 0.44 0.18 -0.55 8.40 8.37 1s4iD1 ALA 162 HA -0.01 0.25 1.19 -0.75 4.34 5.02 1s4iD1 ALA 162 HB3 -0.01 -0.00 -0.06 -0.04 1.41 1.29 1s4iD1 PHE 163 H 0.26 0.73 0.35 -0.55 8.34 9.12 1s4iD1 PHE 163 HA 0.01 0.23 1.02 -0.75 4.62 5.14 1s4iD1 PHE 163 HB2 0.06 -0.03 0.14 -0.04 3.15 3.28 1s4iD1 PHE 163 HB3 0.22 0.01 -0.08 -0.04 3.06 3.16 1s4iD1 PHE 163 HD2 -0.09 0.06 -0.11 -0.04 7.28 7.10 1s4iD1 PHE 163 HE2 -0.04 0.01 -0.16 -0.04 7.38 7.14 1s4iD1 PHE 163 HZ -0.03 -0.02 -0.16 -0.04 7.32 7.06 1s4iD1 ILE 164 H 0.22 0.53 0.34 -0.55 8.25 8.79 1s4iD1 ILE 164 HA 0.03 0.38 1.28 -0.75 4.18 5.11 1s4iD1 ILE 164 HB 0.14 -0.03 -0.03 -0.04 1.89 1.92 1s4iD1 ILE 164 HG12 -0.26 0.06 -0.07 -0.04 1.49 1.18 1s4iD1 ILE 164 HG13 -0.07 -0.05 -0.59 -0.04 1.21 0.45 1s4iD1 ILE 164 HG23 -0.27 -0.01 -0.29 -0.04 0.93 0.32 1s4iD1 ILE 164 HD13 -0.29 -0.00 -0.13 -0.04 0.88 0.42 1s4iD1 ILE 165 H 0.03 0.55 0.32 -0.55 8.25 8.59 1s4iD1 ILE 165 HA 0.26 0.26 1.04 -0.75 4.18 4.99 1s4iD1 ILE 165 HB 0.01 -0.09 0.08 -0.04 1.89 1.85 1s4iD1 ILE 165 HG12 -0.02 0.04 -0.13 -0.04 1.49 1.34 1s4iD1 ILE 165 HG13 0.09 -0.04 -0.22 -0.04 1.21 0.99 1s4iD1 ILE 165 HG23 0.01 0.05 -0.14 -0.04 0.93 0.81 1s4iD1 ILE 165 HD13 -0.15 -0.01 -0.15 -0.04 0.88 0.53 1s4iD1 HIS 166 H 0.24 0.91 0.22 -0.55 8.41 9.24 1s4iD1 HIS 166 HA 0.06 0.15 1.05 -0.75 4.63 5.13 1s4iD1 HIS 166 HB2 0.04 -0.10 0.10 -0.04 3.26 3.26 1s4iD1 HIS 166 HB3 0.06 0.13 -0.00 -0.04 3.20 3.34 1s4iD1 HIS 166 HD2 -0.04 0.04 -0.34 -0.04 6.97 6.59 1s4iD1 HIS 166 HE1 0.16 -0.03 -0.16 -0.04 7.75 7.68 1s4iD1 GLU 167 H 0.16 0.34 0.20 -0.55 8.60 8.76 1s4iD1 GLU 167 HA 0.05 0.08 0.30 -0.75 4.29 3.97 1s4iD1 GLU 167 HB2 0.04 -0.01 0.08 -0.04 2.09 2.15 1s4iD1 GLU 167 HB3 0.06 -0.01 0.19 -0.04 1.99 2.20 1s4iD1 GLU 167 HG2 0.05 0.05 -0.10 -0.04 2.34 2.30 1s4iD1 GLU 167 HG3 0.03 0.01 -0.06 -0.04 2.34 2.28 1s4iD1 GLN 168 H 0.10 0.46 0.13 -0.55 8.47 8.62 1s4iD1 GLN 168 HA 0.03 0.21 0.95 -0.75 4.36 4.80 1s4iD1 GLN 168 HB2 0.02 0.15 0.01 -0.04 2.15 2.29 1s4iD1 GLN 168 HB3 0.02 -0.04 0.12 -0.04 2.02 2.09 1s4iD1 GLN 168 HG2 0.04 -0.11 -0.29 -0.04 2.40 2.00 1s4iD1 GLN 168 HG3 0.06 0.33 -0.14 -0.04 2.39 2.59 1s4iD1 GLN 168 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.91 1s4iD1 GLN 168 HE22 0.03 -0.05 -0.03 -0.04 7.69 7.60 1s4iD1 ALA 169 H 0.01 0.12 0.19 -0.55 8.40 8.17 1s4iD1 ALA 169 HA 0.00 -0.12 0.59 -0.75 4.34 4.07 1s4iD1 ALA 169 HB3 -0.04 0.04 0.01 -0.04 1.41 1.38 1s4iD1 ASP 170 H -0.02 0.07 0.12 -0.55 8.40 8.02 1s4iD1 ASP 170 HA 0.02 0.18 0.60 -0.75 4.63 4.67 1s4iD1 ASP 170 HB2 0.21 0.02 0.18 -0.04 2.71 3.08 1s4iD1 ASP 170 HB3 0.11 0.01 0.20 -0.04 2.70 2.97 1s4iD1 ASP 171 H -0.00 0.55 0.33 -0.55 8.40 8.73 1s4iD1 ASP 171 HA -0.16 0.24 0.76 -0.75 4.63 4.73 1s4iD1 ASP 171 HB2 0.00 0.03 0.14 -0.04 2.71 2.84 1s4iD1 ASP 171 HB3 -0.02 0.16 0.08 -0.04 2.70 2.88 1s4iD1 TYR 172 H 0.18 0.05 -0.20 -0.55 8.29 7.78 1s4iD1 TYR 172 HA -0.08 -0.04 0.24 -0.75 4.56 3.93 1s4iD1 TYR 172 HB2 0.09 0.31 -0.20 -0.04 3.06 3.21 1s4iD1 TYR 172 HB3 0.10 -0.24 0.19 -0.04 2.98 2.98 1s4iD1 TYR 172 HD2 0.07 -0.02 -0.07 -0.04 7.15 7.10 1s4iD1 TYR 172 HE2 0.18 0.07 0.01 -0.04 6.85 7.07 1s4iD1 LEU 173 H 0.14 -0.14 -0.63 -0.55 8.37 7.19 1s4iD1 LEU 173 HA 0.06 0.21 0.67 -0.75 4.35 4.54 1s4iD1 LEU 173 HB2 0.05 -0.04 -0.11 -0.04 1.64 1.50 1s4iD1 LEU 173 HB3 0.05 0.04 -0.02 -0.04 1.64 1.66 1s4iD1 LEU 173 HG 0.06 0.04 -0.08 -0.04 1.64 1.62 1s4iD1 LEU 173 HD13 0.04 0.00 -0.05 -0.04 0.93 0.88 1s4iD1 LEU 173 HD23 0.10 -0.03 -0.43 -0.04 0.89 0.48 1s4iD1 THR 174 H 0.08 -0.04 0.02 -0.55 8.28 7.78 1s4iD1 THR 174 HA 0.03 0.11 0.33 -0.75 4.39 4.11 1s4iD1 THR 174 HB -0.01 -0.33 0.00 -0.04 4.32 3.95 1s4iD1 THR 174 HG23 -0.01 0.10 -0.07 -0.04 1.22 1.20 1s4iD1 ASN 175 H 0.02 0.18 0.20 -0.55 8.53 8.38 1s4iD1 ASN 175 HA 0.03 0.08 0.68 -0.75 4.76 4.80 1s4iD1 ASN 175 HB2 0.01 0.02 0.19 -0.04 2.88 3.07 1s4iD1 ASN 175 HB3 0.02 0.07 0.05 -0.04 2.79 2.89 1s4iD1 ASN 175 HD21 0.01 0.05 0.07 -0.04 7.03 7.12 1s4iD1 ASN 175 HD22 0.02 0.03 0.04 -0.04 7.74 7.80 1s4iD1 PRO 176 HA 0.05 0.04 0.46 -0.51 4.44 4.47 1s4iD1 PRO 176 HB2 0.01 0.07 0.08 -0.04 2.28 2.40 1s4iD1 PRO 176 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 1s4iD1 PRO 176 HG2 -0.00 0.03 0.03 -0.04 2.03 2.04 1s4iD1 PRO 176 HG3 0.01 0.08 0.07 -0.04 2.03 2.16 1s4iD1 PRO 176 HD2 -0.03 0.00 0.35 -0.04 3.68 3.96 1s4iD1 PRO 176 HD3 -0.00 0.15 0.13 -0.04 3.65 3.89 1s4iD1 SER 177 H -0.19 0.07 -0.16 -0.55 8.46 7.63 1s4iD1 SER 177 HA -0.94 0.25 0.91 -0.75 4.49 3.96 1s4iD1 SER 177 HB2 -0.21 0.05 0.11 -0.04 3.95 3.85 1s4iD1 SER 177 HB3 -0.09 0.10 -0.21 -0.04 3.93 3.69 1s4iD1 GLY 178 H -0.38 0.78 0.07 -0.55 8.43 8.35 1s4iD1 GLY 178 HA2 0.02 -0.07 0.32 -0.51 4.01 3.77 1s4iD1 GLY 178 HA3 0.03 -0.04 0.42 -0.51 4.01 3.91 1s4iD1 ASN 179 H -0.09 0.02 -0.26 -0.55 8.53 7.65 1s4iD1 ASN 179 HA -0.02 -0.00 0.22 -0.75 4.76 4.20 1s4iD1 ASN 179 HB2 -0.01 0.02 -0.21 -0.04 2.88 2.64 1s4iD1 ASN 179 HB3 -0.01 0.09 0.26 -0.04 2.79 3.09 1s4iD1 ASN 179 HD21 -0.00 0.03 -0.00 -0.04 7.03 7.02 1s4iD1 ASN 179 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.69 1s4iD1 SER 180 H -0.09 0.17 -0.37 -0.55 8.46 7.63 1s4iD1 SER 180 HA -0.00 0.22 0.06 -0.75 4.49 4.01 1s4iD1 SER 180 HB2 -0.45 0.01 0.00 -0.04 3.95 3.47 1s4iD1 SER 180 HB3 -0.31 -0.06 0.02 -0.04 3.93 3.53 1s4iD1 GLY 181 H 0.04 -0.09 -0.41 -0.55 8.43 7.42 1s4iD1 GLY 181 HA2 0.07 0.00 0.19 -0.51 4.01 3.76 1s4iD1 GLY 181 HA3 0.08 0.11 0.55 -0.51 4.01 4.24 1s4iD1 ALA 182 H 0.08 0.10 0.19 -0.55 8.40 8.23 1s4iD1 ALA 182 HA 0.05 0.05 0.14 -0.75 4.34 3.82 1s4iD1 ALA 182 HB3 0.02 0.02 0.01 -0.04 1.41 1.41 1s4iD1 ARG 183 H -0.03 0.16 0.10 -0.55 8.46 8.13 1s4iD1 ARG 183 HA -0.35 0.11 0.69 -0.75 4.34 4.04 1s4iD1 ARG 183 HB2 0.14 0.11 0.11 -0.04 1.90 2.23 1s4iD1 ARG 183 HB3 -0.23 0.00 -0.04 -0.04 1.80 1.49 1s4iD1 ARG 183 HG2 -0.32 -0.03 -0.11 -0.04 1.67 1.16 1s4iD1 ARG 183 HG3 -0.08 -0.11 0.07 -0.04 1.67 1.51 1s4iD1 ARG 183 HD2 -0.07 0.12 -0.22 -0.04 3.22 3.01 1s4iD1 ARG 183 HD3 -0.27 0.04 -0.13 -0.04 3.22 2.82 1s4iD1 ILE 184 H -0.01 0.68 0.37 -0.55 8.25 8.75 1s4iD1 ILE 184 HA 0.14 0.17 0.77 -0.75 4.18 4.50 1s4iD1 ILE 184 HB 0.05 -0.09 0.04 -0.04 1.89 1.86 1s4iD1 ILE 184 HG12 0.03 0.10 -0.24 -0.04 1.49 1.35 1s4iD1 ILE 184 HG13 0.03 -0.01 -0.23 -0.04 1.21 0.95 1s4iD1 ILE 184 HG23 0.03 0.00 -0.17 -0.04 0.93 0.76 1s4iD1 ILE 184 HD13 0.02 -0.01 -0.13 -0.04 0.88 0.72 1s4iD1 VAL 185 H -0.01 0.36 0.23 -0.55 8.24 8.27 1s4iD1 VAL 185 HA -0.05 0.37 0.82 -0.75 4.13 4.52 1s4iD1 VAL 185 HB -0.03 -0.10 0.02 -0.04 2.12 1.97 1s4iD1 VAL 185 HG13 -0.06 -0.00 -0.26 -0.04 0.97 0.61 1s4iD1 VAL 185 HG23 0.01 -0.02 -0.27 -0.04 0.95 0.63 1s4iD1 CYS 186 H -0.33 0.53 0.29 -0.55 8.50 8.45 1s4iD1 CYS 186 HA -0.26 0.30 1.02 -0.75 4.58 4.89 1s4iD1 CYS 186 HB2 -1.66 0.02 -0.27 -0.04 2.97 1.02 1s4iD1 CYS 186 HB3 -0.96 -0.02 -0.01 -0.04 2.97 1.94 1s4iD1 GLY 187 H 0.00 0.62 0.29 -0.55 8.43 8.79 1s4iD1 GLY 187 HA2 -0.02 0.29 0.81 -0.51 4.01 4.58 1s4iD1 GLY 187 HA3 0.04 -0.01 0.25 -0.51 4.01 3.78 1s4iD1 ALA 188 H 0.02 0.22 0.10 -0.55 8.40 8.19 1s4iD1 ALA 188 HA 0.04 0.20 0.93 -0.75 4.34 4.76 1s4iD1 ALA 188 HB3 0.01 0.02 -0.21 -0.04 1.41 1.19 1s4iD1 LEU 189 H 0.04 0.84 0.37 -0.55 8.37 9.07 1s4iD1 LEU 189 HA 0.05 0.13 0.86 -0.75 4.35 4.63 1s4iD1 LEU 189 HB2 0.21 -0.02 -0.03 -0.04 1.64 1.76 1s4iD1 LEU 189 HB3 0.02 0.04 0.19 -0.04 1.64 1.86 1s4iD1 LEU 189 HG -0.10 0.01 -0.19 -0.04 1.64 1.33 1s4iD1 LEU 189 HD13 -0.10 -0.00 -0.02 -0.04 0.93 0.77 1s4iD1 LEU 189 HD23 0.05 -0.01 -0.12 -0.04 0.89 0.76 1s4iD1 LEU 190 H 0.02 0.27 0.02 -0.55 8.37 8.13 1s4iD1 LEU 190 HA -0.01 0.15 0.56 -0.75 4.35 4.29 1s4iD1 LEU 190 HB2 0.00 0.13 -0.11 -0.04 1.64 1.62 1s4iD1 LEU 190 HB3 0.01 -0.03 -0.41 -0.04 1.64 1.16 1s4iD1 LEU 190 HG 0.02 -0.04 0.01 -0.04 1.64 1.59 1s4iD1 LEU 190 HD13 0.01 0.04 -0.02 -0.04 0.93 0.92 1s4iD1 LEU 190 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86