============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 33 0.840 44.882 43.017 20.414 -99.200 -91.000 PHE 39 1.000 46.318 33.834 18.560 -99.200 -91.000 HIS 62 0.900 19.293 3.332 10.832 -99.200 -91.000 TYR 78 0.840 39.448 16.131 31.339 -99.200 -91.000 HIS 85 0.900 29.560 5.421 29.711 -99.200 -91.000 TYR 102 0.840 30.648 16.310 31.424 -99.200 -91.000 HIS 114 0.900 32.023 8.039 12.341 -99.200 -91.000 PHE 124 1.000 31.991 19.505 8.914 -99.200 -91.000 PHE 133 1.000 39.644 22.938 12.065 -99.200 -91.000 TRP 183 1.040 25.857 17.512 22.282 -99.200 -91.000 TRP6 183 1.020 26.364 16.636 20.142 -99.200 -91.000 TRP 202 1.040 23.273 39.144 28.619 -99.200 -91.000 TRP6 202 1.020 24.906 40.416 27.494 -99.200 -91.000 TYR 213 0.840 55.423 26.638 24.153 -99.200 -91.000 TRP 223 1.040 21.654 32.577 21.514 -99.200 -91.000 TRP6 223 1.020 23.245 30.893 21.980 -99.200 -91.000 HIS 227 0.900 21.000 44.566 23.072 -99.200 -91.000 TYR 235 0.840 41.454 30.319 19.341 -99.200 -91.000 PHE 236 1.000 47.332 34.960 27.355 -99.200 -91.000 HIS 259 0.900 30.995 48.981 28.553 -99.200 -91.000 PHE 261 1.000 28.053 44.724 21.308 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iyqA1 ASN 27 HA -0.00 -0.13 0.21 -0.75 4.76 4.09 1iyqA1 ASN 27 HB2 -0.01 -0.01 0.04 -0.04 2.88 2.86 1iyqA1 ASN 27 HB3 -0.02 0.01 0.10 -0.04 2.79 2.85 1iyqA1 ASN 27 HD21 -0.03 0.01 -0.07 -0.04 7.03 6.90 1iyqA1 ASN 27 HD22 -0.03 0.01 -0.02 -0.04 7.74 7.66 1iyqA1 SER 28 H 0.01 0.05 0.10 -0.55 8.46 8.07 1iyqA1 SER 28 HA 0.01 0.17 0.45 -0.75 4.49 4.37 1iyqA1 SER 28 HB2 0.03 -0.05 0.20 -0.04 3.95 4.09 1iyqA1 SER 28 HB3 0.02 0.13 0.16 -0.04 3.93 4.21 1iyqA1 VAL 29 H 0.03 0.19 0.19 -0.55 8.24 8.10 1iyqA1 VAL 29 HA 0.01 0.22 0.45 -0.75 4.13 4.05 1iyqA1 VAL 29 HB 0.05 -0.10 0.15 -0.04 2.12 2.18 1iyqA1 VAL 29 HG13 0.04 0.01 -0.18 -0.04 0.97 0.80 1iyqA1 VAL 29 HG23 0.06 0.07 0.07 -0.04 0.95 1.11 1iyqA1 GLN 30 H 0.05 0.10 -0.08 -0.55 8.47 7.99 1iyqA1 GLN 30 HA 0.13 0.09 0.37 -0.75 4.36 4.19 1iyqA1 GLN 30 HB2 0.07 -0.02 0.06 -0.04 2.15 2.22 1iyqA1 GLN 30 HB3 0.13 0.05 0.04 -0.04 2.02 2.21 1iyqA1 GLN 30 HG2 0.07 -0.07 0.11 -0.04 2.40 2.47 1iyqA1 GLN 30 HG3 0.06 0.06 0.08 -0.04 2.39 2.55 1iyqA1 GLN 30 HE21 0.10 0.20 0.11 -0.04 6.97 7.35 1iyqA1 GLN 30 HE22 0.07 -0.02 0.10 -0.04 7.69 7.80 1iyqA1 GLN 31 H 0.03 0.07 -0.39 -0.55 8.47 7.64 1iyqA1 GLN 31 HA 0.05 0.04 0.39 -0.75 4.36 4.09 1iyqA1 GLN 31 HB2 0.01 0.12 -0.00 -0.04 2.15 2.24 1iyqA1 GLN 31 HB3 0.01 0.06 -0.04 -0.04 2.02 2.01 1iyqA1 GLN 31 HG2 0.03 0.04 0.03 -0.04 2.40 2.46 1iyqA1 GLN 31 HG3 0.03 -0.09 0.02 -0.04 2.39 2.31 1iyqA1 GLN 31 HE21 0.01 0.08 0.05 -0.04 6.97 7.07 1iyqA1 GLN 31 HE22 0.02 -0.02 0.04 -0.04 7.69 7.69 1iyqA1 GLN 32 H -0.01 0.41 -0.42 -0.55 8.47 7.91 1iyqA1 GLN 32 HA -0.04 0.03 0.42 -0.75 4.36 4.03 1iyqA1 GLN 32 HB2 -0.04 0.14 0.16 -0.04 2.15 2.37 1iyqA1 GLN 32 HB3 -0.05 -0.03 0.01 -0.04 2.02 1.90 1iyqA1 GLN 32 HG2 -0.04 -0.08 -0.03 -0.04 2.40 2.21 1iyqA1 GLN 32 HG3 -0.02 0.27 -0.07 -0.04 2.39 2.52 1iyqA1 GLN 32 HE21 -0.13 0.00 -0.01 -0.04 6.97 6.79 1iyqA1 GLN 32 HE22 -0.08 -0.07 -0.02 -0.04 7.69 7.49 1iyqA1 LEU 33 H -0.07 0.54 -0.09 -0.55 8.37 8.20 1iyqA1 LEU 33 HA -0.23 0.06 0.40 -0.75 4.35 3.83 1iyqA1 LEU 33 HB2 -0.29 0.06 0.14 -0.04 1.64 1.51 1iyqA1 LEU 33 HB3 -0.91 -0.05 -0.03 -0.04 1.64 0.60 1iyqA1 LEU 33 HG -0.08 0.24 -0.04 -0.04 1.64 1.73 1iyqA1 LEU 33 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.70 1iyqA1 LEU 33 HD23 -0.14 0.00 -0.06 -0.04 0.89 0.65 1iyqA1 GLU 34 H -0.03 0.68 -0.09 -0.55 8.60 8.61 1iyqA1 GLU 34 HA 0.11 -0.01 0.38 -0.75 4.29 4.01 1iyqA1 GLU 34 HB2 0.23 0.04 0.13 -0.04 2.09 2.44 1iyqA1 GLU 34 HB3 0.07 0.09 0.11 -0.04 1.99 2.22 1iyqA1 GLU 34 HG2 0.09 0.00 -0.12 -0.04 2.34 2.28 1iyqA1 GLU 34 HG3 0.20 -0.03 0.06 -0.04 2.34 2.53 1iyqA1 ALA 35 H -0.02 0.49 -0.28 -0.55 8.40 8.05 1iyqA1 ALA 35 HA 0.01 -0.00 0.44 -0.75 4.34 4.03 1iyqA1 ALA 35 HB3 -0.02 0.04 0.10 -0.04 1.41 1.49 1iyqA1 LEU 36 H -0.08 0.48 -0.25 -0.55 8.37 7.98 1iyqA1 LEU 36 HA -0.06 -0.01 0.34 -0.75 4.35 3.87 1iyqA1 LEU 36 HB2 -0.10 0.08 0.10 -0.04 1.64 1.68 1iyqA1 LEU 36 HB3 -0.15 0.15 0.19 -0.04 1.64 1.80 1iyqA1 LEU 36 HG -0.14 -0.03 -0.25 -0.04 1.64 1.17 1iyqA1 LEU 36 HD13 -0.10 -0.01 -0.02 -0.04 0.93 0.75 1iyqA1 LEU 36 HD23 -0.13 0.02 -0.10 -0.04 0.89 0.63 1iyqA1 GLU 37 H -0.08 0.66 -0.06 -0.55 8.60 8.57 1iyqA1 GLU 37 HA 0.09 -0.03 0.32 -0.75 4.29 3.91 1iyqA1 GLU 37 HB2 0.05 -0.04 0.09 -0.04 2.09 2.15 1iyqA1 GLU 37 HB3 0.11 0.09 0.16 -0.04 1.99 2.32 1iyqA1 GLU 37 HG2 0.17 0.10 -0.14 -0.04 2.34 2.43 1iyqA1 GLU 37 HG3 0.25 -0.08 -0.08 -0.04 2.34 2.39 1iyqA1 LYS 38 H 0.04 0.59 -0.15 -0.55 8.42 8.35 1iyqA1 LYS 38 HA 0.07 -0.00 0.41 -0.75 4.32 4.04 1iyqA1 LYS 38 HB2 0.03 0.10 0.25 -0.04 1.87 2.20 1iyqA1 LYS 38 HB3 0.03 -0.06 0.03 -0.04 1.79 1.76 1iyqA1 LYS 38 HG2 0.06 -0.06 0.06 -0.04 1.46 1.48 1iyqA1 LYS 38 HG3 0.07 0.18 0.13 -0.04 1.46 1.80 1iyqA1 LYS 38 HD2 0.04 -0.01 -0.07 -0.04 1.69 1.60 1iyqA1 LYS 38 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 1iyqA1 LYS 38 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.97 1iyqA1 LYS 38 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 1iyqA1 SER 39 H 0.01 0.72 0.02 -0.55 8.46 8.66 1iyqA1 SER 39 HA 0.02 -0.02 0.40 -0.75 4.49 4.14 1iyqA1 SER 39 HB2 -0.01 -0.07 0.03 -0.04 3.95 3.87 1iyqA1 SER 39 HB3 -0.00 -0.07 0.11 -0.04 3.93 3.93 1iyqA1 SER 40 H 0.03 0.39 -0.53 -0.55 8.46 7.81 1iyqA1 SER 40 HA 0.03 0.03 0.50 -0.75 4.49 4.29 1iyqA1 SER 40 HB2 -0.06 -0.11 0.04 -0.04 3.95 3.78 1iyqA1 SER 40 HB3 -0.09 0.09 0.05 -0.04 3.93 3.94 1iyqA1 GLY 41 H 0.09 0.55 -0.23 -0.55 8.43 8.28 1iyqA1 GLY 41 HA2 0.08 -0.00 0.38 -0.51 4.01 3.96 1iyqA1 GLY 41 HA3 0.08 -0.05 0.41 -0.51 4.01 3.94 1iyqA1 GLY 42 H 0.21 0.32 -0.14 -0.55 8.43 8.28 1iyqA1 GLY 42 HA2 0.02 0.12 0.81 -0.51 4.01 4.46 1iyqA1 GLY 42 HA3 0.19 0.02 0.24 -0.51 4.01 3.95 1iyqA1 ARG 43 H -0.18 0.62 0.27 -0.55 8.46 8.63 1iyqA1 ARG 43 HA 0.19 0.10 0.88 -0.75 4.34 4.76 1iyqA1 ARG 43 HB2 -0.01 0.01 -0.07 -0.04 1.90 1.79 1iyqA1 ARG 43 HB3 0.00 -0.00 0.16 -0.04 1.80 1.92 1iyqA1 ARG 43 HG2 0.19 0.03 -0.23 -0.04 1.67 1.62 1iyqA1 ARG 43 HG3 0.06 -0.02 -0.01 -0.04 1.67 1.66 1iyqA1 ARG 43 HD2 -0.15 -0.02 -0.05 -0.04 3.22 2.96 1iyqA1 ARG 43 HD3 -0.24 0.00 -0.06 -0.04 3.22 2.88 1iyqA1 LEU 44 H 0.36 0.14 0.10 -0.55 8.37 8.42 1iyqA1 LEU 44 HA 0.42 0.24 0.92 -0.75 4.35 5.18 1iyqA1 LEU 44 HB2 0.20 0.00 -0.03 -0.04 1.64 1.78 1iyqA1 LEU 44 HB3 0.15 -0.06 0.07 -0.04 1.64 1.76 1iyqA1 LEU 44 HG 0.02 -0.05 -0.32 -0.04 1.64 1.25 1iyqA1 LEU 44 HD13 0.03 0.04 -0.07 -0.04 0.93 0.89 1iyqA1 LEU 44 HD23 -0.23 -0.01 -0.09 -0.04 0.89 0.52 1iyqA1 GLY 45 H 0.01 0.79 0.36 -0.55 8.43 9.04 1iyqA1 GLY 45 HA2 0.15 0.26 0.94 -0.51 4.01 4.85 1iyqA1 GLY 45 HA3 -0.74 -0.02 0.32 -0.51 4.01 3.07 1iyqA1 VAL 46 H 0.11 0.68 0.30 -0.55 8.24 8.78 1iyqA1 VAL 46 HA -0.10 0.41 1.19 -0.75 4.13 4.87 1iyqA1 VAL 46 HB 0.08 -0.12 0.00 -0.04 2.12 2.04 1iyqA1 VAL 46 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.79 1iyqA1 VAL 46 HG23 -0.03 0.00 -0.23 -0.04 0.95 0.65 1iyqA1 ALA 47 H -0.10 0.52 0.26 -0.55 8.40 8.53 1iyqA1 ALA 47 HA -0.03 0.21 0.81 -0.75 4.34 4.57 1iyqA1 ALA 47 HB3 -0.08 -0.00 -0.15 -0.04 1.41 1.14 1iyqA1 LEU 48 H -0.04 0.53 0.35 -0.55 8.37 8.66 1iyqA1 LEU 48 HA -0.11 0.43 1.23 -0.75 4.35 5.15 1iyqA1 LEU 48 HB2 -0.08 -0.01 -0.05 -0.04 1.64 1.46 1iyqA1 LEU 48 HB3 -0.06 -0.09 0.12 -0.04 1.64 1.57 1iyqA1 LEU 48 HG -0.19 0.06 -0.15 -0.04 1.64 1.32 1iyqA1 LEU 48 HD13 -0.22 0.01 -0.23 -0.04 0.93 0.45 1iyqA1 LEU 48 HD23 -0.21 -0.02 -0.33 -0.04 0.89 0.30 1iyqA1 ILE 49 H -0.13 0.67 0.36 -0.55 8.25 8.59 1iyqA1 ILE 49 HA -0.07 0.28 1.05 -0.75 4.18 4.69 1iyqA1 ILE 49 HB -0.10 -0.06 0.14 -0.04 1.89 1.83 1iyqA1 ILE 49 HG12 -0.05 0.06 -0.14 -0.04 1.49 1.32 1iyqA1 ILE 49 HG13 -0.07 -0.07 -0.38 -0.04 1.21 0.64 1iyqA1 ILE 49 HG23 -0.06 0.02 -0.24 -0.04 0.93 0.61 1iyqA1 ILE 49 HD13 -0.05 0.01 -0.20 -0.04 0.88 0.60 1iyqA1 ASN 50 H -0.07 0.80 0.14 -0.55 8.53 8.86 1iyqA1 ASN 50 HA -0.20 0.20 0.83 -0.75 4.76 4.83 1iyqA1 ASN 50 HB2 -0.09 0.08 -0.01 -0.04 2.88 2.81 1iyqA1 ASN 50 HB3 0.02 -0.12 0.18 -0.04 2.79 2.83 1iyqA1 ASN 50 HD21 0.54 0.05 -0.02 -0.04 7.03 7.56 1iyqA1 ASN 50 HD22 0.74 0.05 -0.04 -0.04 7.74 8.44 1iyqA1 THR 51 H -0.13 0.65 0.24 -0.55 8.28 8.48 1iyqA1 THR 51 HA -0.06 0.02 0.30 -0.75 4.39 3.89 1iyqA1 THR 51 HB -0.06 -0.00 0.10 -0.04 4.32 4.32 1iyqA1 THR 51 HG23 -0.13 0.01 -0.07 -0.04 1.22 0.99 1iyqA1 ALA 52 H -0.02 0.05 -0.58 -0.55 8.40 7.31 1iyqA1 ALA 52 HA 0.01 0.08 0.43 -0.75 4.34 4.11 1iyqA1 ALA 52 HB3 0.07 -0.01 0.07 -0.04 1.41 1.49 1iyqA1 ASP 53 H 0.02 0.12 0.00 -0.55 8.40 8.00 1iyqA1 ASP 53 HA 0.01 0.26 0.86 -0.75 4.63 5.00 1iyqA1 ASP 53 HB2 0.02 0.01 0.16 -0.04 2.71 2.86 1iyqA1 ASP 53 HB3 0.03 0.05 -0.02 -0.04 2.70 2.71 1iyqA1 ASN 54 H -0.01 0.31 -0.00 -0.55 8.53 8.29 1iyqA1 ASN 54 HA -0.02 0.01 0.23 -0.75 4.76 4.22 1iyqA1 ASN 54 HB2 -0.00 0.21 0.10 -0.04 2.88 3.14 1iyqA1 ASN 54 HB3 -0.01 -0.07 0.15 -0.04 2.79 2.83 1iyqA1 ASN 54 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 1iyqA1 ASN 54 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.62 1iyqA1 SER 55 H 0.02 -0.08 -0.35 -0.55 8.46 7.50 1iyqA1 SER 55 HA 0.01 0.12 0.50 -0.75 4.49 4.37 1iyqA1 SER 55 HB2 0.04 0.01 0.11 -0.04 3.95 4.07 1iyqA1 SER 55 HB3 0.04 0.04 0.03 -0.04 3.93 4.00 1iyqA1 GLN 56 H 0.02 0.22 0.23 -0.55 8.47 8.39 1iyqA1 GLN 56 HA -0.01 0.15 0.75 -0.75 4.36 4.49 1iyqA1 GLN 56 HB2 -0.02 0.08 0.13 -0.04 2.15 2.30 1iyqA1 GLN 56 HB3 -0.02 0.06 -0.13 -0.04 2.02 1.88 1iyqA1 GLN 56 HG2 0.00 -0.05 0.03 -0.04 2.40 2.34 1iyqA1 GLN 56 HG3 0.00 -0.08 -0.18 -0.04 2.39 2.10 1iyqA1 GLN 56 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.86 1iyqA1 GLN 56 HE22 0.00 -0.04 -0.05 -0.04 7.69 7.55 1iyqA1 ILE 57 H -0.01 0.48 0.32 -0.55 8.25 8.49 1iyqA1 ILE 57 HA 0.04 0.13 0.90 -0.75 4.18 4.51 1iyqA1 ILE 57 HB 0.02 -0.04 0.11 -0.04 1.89 1.94 1iyqA1 ILE 57 HG12 0.08 0.02 -0.05 -0.04 1.49 1.50 1iyqA1 ILE 57 HG13 0.07 -0.06 -0.26 -0.04 1.21 0.92 1iyqA1 ILE 57 HG23 0.06 -0.01 -0.13 -0.04 0.93 0.81 1iyqA1 ILE 57 HD13 0.14 0.02 -0.02 -0.04 0.88 0.98 1iyqA1 LEU 59 H 0.05 0.22 0.15 -0.55 8.37 8.24 1iyqA1 LEU 59 HA 0.04 0.32 1.07 -0.75 4.35 5.03 1iyqA1 LEU 59 HB2 0.02 0.00 0.05 -0.04 1.64 1.67 1iyqA1 LEU 59 HB3 0.02 -0.11 0.04 -0.04 1.64 1.55 1iyqA1 LEU 59 HG 0.01 -0.05 -0.50 -0.04 1.64 1.06 1iyqA1 LEU 59 HD13 0.00 0.01 -0.08 -0.04 0.93 0.81 1iyqA1 LEU 59 HD23 -0.01 0.11 -0.05 -0.04 0.89 0.90 1iyqA1 TYR 60 H 0.11 0.70 0.25 -0.55 8.29 8.80 1iyqA1 TYR 60 HA 0.03 0.13 0.85 -0.75 4.56 4.82 1iyqA1 TYR 60 HB2 0.01 0.01 -0.17 -0.04 3.06 2.88 1iyqA1 TYR 60 HB3 0.02 -0.06 0.13 -0.04 2.98 3.02 1iyqA1 TYR 60 HD2 0.05 0.08 -0.09 -0.04 7.15 7.16 1iyqA1 TYR 60 HE2 0.06 0.02 0.02 -0.04 6.85 6.91 1iyqA1 ARG 61 H -0.24 0.19 0.14 -0.55 8.46 8.01 1iyqA1 ARG 61 HA -0.03 0.01 0.38 -0.75 4.34 3.95 1iyqA1 ARG 61 HB2 0.27 0.32 0.19 -0.04 1.90 2.64 1iyqA1 ARG 61 HB3 0.26 -0.03 0.25 -0.04 1.80 2.23 1iyqA1 ARG 61 HG2 -0.15 -0.06 0.08 -0.04 1.67 1.50 1iyqA1 ARG 61 HG3 -0.38 -0.04 -0.08 -0.04 1.67 1.13 1iyqA1 ARG 61 HD2 0.33 0.26 -0.01 -0.04 3.22 3.76 1iyqA1 ARG 61 HD3 0.10 -0.05 0.00 -0.04 3.22 3.24 1iyqA1 ALA 62 H 0.03 0.03 -0.41 -0.55 8.40 7.50 1iyqA1 ALA 62 HA 0.05 0.17 0.42 -0.75 4.34 4.22 1iyqA1 ALA 62 HB3 0.01 0.06 0.11 -0.04 1.41 1.55 1iyqA1 ASP 63 H 0.05 0.04 -0.46 -0.55 8.40 7.49 1iyqA1 ASP 63 HA 0.05 0.14 0.86 -0.75 4.63 4.93 1iyqA1 ASP 63 HB2 0.02 -0.04 -0.01 -0.04 2.71 2.63 1iyqA1 ASP 63 HB3 0.02 0.06 0.08 -0.04 2.70 2.82 1iyqA1 GLU 64 H 0.17 0.37 -0.22 -0.55 8.60 8.37 1iyqA1 GLU 64 HA 0.02 0.11 0.73 -0.75 4.29 4.39 1iyqA1 GLU 64 HB2 0.26 0.21 0.14 -0.04 2.09 2.66 1iyqA1 GLU 64 HB3 -0.16 0.10 -0.03 -0.04 1.99 1.85 1iyqA1 GLU 64 HG2 -0.03 0.03 -0.02 -0.04 2.34 2.28 1iyqA1 GLU 64 HG3 0.03 -0.20 -0.06 -0.04 2.34 2.07 1iyqA1 ARG 65 H -0.04 0.09 0.08 -0.55 8.46 8.04 1iyqA1 ARG 65 HA 0.16 0.27 0.45 -0.75 4.34 4.48 1iyqA1 ARG 65 HB2 -0.06 -0.05 0.03 -0.04 1.90 1.78 1iyqA1 ARG 65 HB3 -0.03 0.05 -0.19 -0.04 1.80 1.59 1iyqA1 ARG 65 HG2 0.04 -0.04 -0.26 -0.04 1.67 1.37 1iyqA1 ARG 65 HG3 0.02 -0.03 -0.15 -0.04 1.67 1.47 1iyqA1 ARG 65 HD2 -0.03 -0.03 -0.10 -0.04 3.22 3.02 1iyqA1 ARG 65 HD3 -0.03 0.06 -0.14 -0.04 3.22 3.07 1iyqA1 PHE 66 H 0.29 0.56 0.35 -0.55 8.34 8.98 1iyqA1 PHE 66 HA -0.05 0.16 0.74 -0.75 4.62 4.72 1iyqA1 PHE 66 HB2 0.12 -0.06 -0.12 -0.04 3.15 3.05 1iyqA1 PHE 66 HB3 -0.12 0.03 -0.10 -0.04 3.06 2.83 1iyqA1 PHE 66 HD2 0.09 0.06 -0.23 -0.04 7.28 7.16 1iyqA1 PHE 66 HE2 0.08 0.17 -0.15 -0.04 7.38 7.43 1iyqA1 PHE 66 HZ 0.11 0.04 -0.37 -0.04 7.32 7.06 1iyqA1 ALA 67 H -0.01 0.16 0.03 -0.55 8.40 8.03 1iyqA1 ALA 67 HA -0.08 0.28 0.59 -0.75 4.34 4.37 1iyqA1 ALA 67 HB3 -0.06 0.01 0.07 -0.04 1.41 1.39 1iyqA1 MET 68 H -0.12 0.55 0.35 -0.55 8.47 8.71 1iyqA1 MET 68 HA -0.45 0.06 0.28 -0.75 4.52 3.65 1iyqA1 MET 68 HB2 -0.06 0.05 0.01 -0.04 2.15 2.11 1iyqA1 MET 68 HB3 0.04 -0.13 -0.17 -0.04 2.03 1.73 1iyqA1 MET 68 HG2 0.10 -0.03 -0.21 -0.04 2.63 2.45 1iyqA1 MET 68 HG3 -0.08 0.09 -0.15 -0.04 2.56 2.37 1iyqA1 MET 68 HE3 -0.58 0.03 -0.25 -0.04 2.10 1.25 1iyqA1 CYS 69 H -0.07 0.19 -0.12 -0.55 8.50 7.95 1iyqA1 CYS 69 HA -0.02 0.11 0.18 -0.75 4.58 4.10 1iyqA1 CYS 69 HB2 -0.05 0.21 -0.22 -0.04 2.97 2.87 1iyqA1 CYS 69 HB3 -0.01 -0.24 0.16 -0.04 2.97 2.84 1iyqA1 SER 70 H 0.01 0.10 0.23 -0.55 8.46 8.26 1iyqA1 SER 70 HA 0.05 -0.02 0.35 -0.75 4.49 4.11 1iyqA1 SER 70 HB2 0.04 -0.05 0.23 -0.04 3.95 4.13 1iyqA1 SER 70 HB3 0.06 0.10 0.12 -0.04 3.93 4.16 1iyqA1 THR 71 H 0.05 0.43 -0.47 -0.55 8.28 7.74 1iyqA1 THR 71 HA 0.11 0.13 0.36 -0.75 4.39 4.23 1iyqA1 THR 71 HB 0.20 -0.05 0.02 -0.04 4.32 4.44 1iyqA1 THR 71 HG23 0.17 0.05 -0.26 -0.04 1.22 1.13 1iyqA1 SER 72 H 0.10 0.49 -0.52 -0.55 8.46 7.98 1iyqA1 SER 72 HA 0.34 0.08 0.35 -0.75 4.49 4.50 1iyqA1 SER 72 HB2 0.27 -0.06 -0.03 -0.04 3.95 4.08 1iyqA1 SER 72 HB3 0.09 0.04 -0.04 -0.04 3.93 3.98 1iyqA1 LYS 73 H 0.10 0.53 -0.38 -0.55 8.42 8.13 1iyqA1 LYS 73 HA 0.08 -0.04 0.29 -0.75 4.32 3.90 1iyqA1 LYS 73 HB2 0.06 0.23 0.10 -0.04 1.87 2.22 1iyqA1 LYS 73 HB3 0.03 -0.06 -0.07 -0.04 1.79 1.65 1iyqA1 LYS 73 HG2 0.05 -0.13 0.02 -0.04 1.46 1.36 1iyqA1 LYS 73 HG3 0.06 -0.01 0.11 -0.04 1.46 1.59 1iyqA1 LYS 73 HD2 0.06 0.13 0.11 -0.04 1.69 1.95 1iyqA1 LYS 73 HD3 0.03 0.03 0.03 -0.04 1.68 1.74 1iyqA1 LYS 73 HE2 0.05 -0.12 -0.05 -0.04 2.99 2.83 1iyqA1 LYS 73 HE3 0.06 -0.06 0.01 -0.04 2.99 2.96 1iyqA1 VAL 74 H 0.11 0.35 -0.42 -0.55 8.24 7.73 1iyqA1 VAL 74 HA 0.10 0.02 0.30 -0.75 4.13 3.80 1iyqA1 VAL 74 HB 0.11 0.13 0.01 -0.04 2.12 2.32 1iyqA1 VAL 74 HG13 0.10 -0.00 -0.19 -0.04 0.97 0.84 1iyqA1 VAL 74 HG23 0.10 0.01 0.00 -0.04 0.95 1.02 1iyqA1 MET 75 H 0.12 0.40 -0.33 -0.55 8.47 8.11 1iyqA1 MET 75 HA 0.08 0.07 0.39 -0.75 4.52 4.29 1iyqA1 MET 75 HB2 -0.25 -0.03 0.01 -0.04 2.15 1.85 1iyqA1 MET 75 HB3 0.03 0.08 0.01 -0.04 2.03 2.11 1iyqA1 MET 75 HG2 -1.28 -0.02 -0.14 -0.04 2.63 1.15 1iyqA1 MET 75 HG3 -0.04 -0.00 -0.14 -0.04 2.56 2.34 1iyqA1 MET 75 HE3 -0.72 -0.01 -0.08 -0.04 2.10 1.24 1iyqA1 ALA 76 H 0.11 0.31 -0.22 -0.55 8.40 8.06 1iyqA1 ALA 76 HA 0.07 0.04 0.36 -0.75 4.34 4.05 1iyqA1 ALA 76 HB3 0.06 0.02 0.02 -0.04 1.41 1.47 1iyqA1 ALA 77 H 0.06 0.63 -0.09 -0.55 8.40 8.46 1iyqA1 ALA 77 HA 0.03 -0.02 0.34 -0.75 4.34 3.94 1iyqA1 ALA 77 HB3 0.09 0.02 0.04 -0.04 1.41 1.53 1iyqA1 ALA 78 H 0.15 0.69 -0.11 -0.55 8.40 8.58 1iyqA1 ALA 78 HA 0.15 -0.04 0.31 -0.75 4.34 4.01 1iyqA1 ALA 78 HB3 0.35 0.03 0.02 -0.04 1.41 1.77 1iyqA1 ALA 79 H -0.11 0.44 -0.51 -0.55 8.40 7.68 1iyqA1 ALA 79 HA -2.26 0.02 0.36 -0.75 4.34 1.70 1iyqA1 ALA 79 HB3 -0.27 0.07 0.08 -0.04 1.41 1.25 1iyqA1 VAL 80 H -0.08 0.46 -0.14 -0.55 8.24 7.92 1iyqA1 VAL 80 HA 0.00 0.06 0.45 -0.75 4.13 3.88 1iyqA1 VAL 80 HB 0.06 0.11 0.09 -0.04 2.12 2.34 1iyqA1 VAL 80 HG13 0.04 -0.03 -0.17 -0.04 0.97 0.77 1iyqA1 VAL 80 HG23 0.14 0.03 -0.02 -0.04 0.95 1.06 1iyqA1 LEU 81 H 0.02 0.54 -0.12 -0.55 8.37 8.26 1iyqA1 LEU 81 HA 0.04 -0.03 0.42 -0.75 4.35 4.03 1iyqA1 LEU 81 HB2 0.07 0.17 0.12 -0.04 1.64 1.95 1iyqA1 LEU 81 HB3 0.03 -0.09 -0.03 -0.04 1.64 1.51 1iyqA1 LEU 81 HG 0.28 0.08 -0.06 -0.04 1.64 1.90 1iyqA1 LEU 81 HD13 0.09 0.01 -0.11 -0.04 0.93 0.87 1iyqA1 LEU 81 HD23 -0.03 -0.03 -0.02 -0.04 0.89 0.77 1iyqA1 LYS 82 H -0.12 0.67 -0.21 -0.55 8.42 8.20 1iyqA1 LYS 82 HA 0.03 -0.04 0.39 -0.75 4.32 3.94 1iyqA1 LYS 82 HB2 0.10 0.03 0.10 -0.04 1.87 2.06 1iyqA1 LYS 82 HB3 -0.35 0.22 0.17 -0.04 1.79 1.79 1iyqA1 LYS 82 HG2 0.26 0.03 -0.01 -0.04 1.46 1.70 1iyqA1 LYS 82 HG3 0.02 -0.03 -0.24 -0.04 1.46 1.18 1iyqA1 LYS 82 HD2 0.08 -0.02 0.02 -0.04 1.69 1.74 1iyqA1 LYS 82 HD3 0.06 -0.12 0.19 -0.04 1.68 1.77 1iyqA1 LYS 82 HE2 0.19 -0.02 0.08 -0.04 2.99 3.20 1iyqA1 LYS 82 HE3 0.19 0.04 0.04 -0.04 2.99 3.23 1iyqA1 GLN 83 H -0.07 0.39 -0.25 -0.55 8.47 7.99 1iyqA1 GLN 83 HA 0.00 0.11 0.65 -0.75 4.36 4.37 1iyqA1 GLN 83 HB2 0.02 -0.06 0.10 -0.04 2.15 2.17 1iyqA1 GLN 83 HB3 -0.02 0.04 0.08 -0.04 2.02 2.07 1iyqA1 GLN 83 HG2 -0.03 0.16 0.22 -0.04 2.40 2.71 1iyqA1 GLN 83 HG3 0.07 -0.02 -0.01 -0.04 2.39 2.38 1iyqA1 GLN 83 HE21 -0.07 0.04 -0.01 -0.04 6.97 6.88 1iyqA1 GLN 83 HE22 -0.02 -0.03 0.01 -0.04 7.69 7.61 1iyqA1 SER 84 H 0.00 0.45 -0.33 -0.55 8.46 8.04 1iyqA1 SER 84 HA 0.01 0.05 0.59 -0.75 4.49 4.38 1iyqA1 SER 84 HB2 0.01 -0.13 0.11 -0.04 3.95 3.90 1iyqA1 SER 84 HB3 0.02 0.07 0.13 -0.04 3.93 4.11 1iyqA1 GLU 85 H 0.00 0.39 -0.39 -0.55 8.60 8.06 1iyqA1 GLU 85 HA -0.01 -0.03 0.40 -0.75 4.29 3.89 1iyqA1 GLU 85 HB2 0.01 0.46 0.21 -0.04 2.09 2.73 1iyqA1 GLU 85 HB3 0.01 -0.05 0.03 -0.04 1.99 1.94 1iyqA1 GLU 85 HG2 0.00 -0.14 0.10 -0.04 2.34 2.27 1iyqA1 GLU 85 HG3 0.01 0.12 0.11 -0.04 2.34 2.53 1iyqA1 SER 86 H 0.01 0.23 -0.56 -0.55 8.46 7.60 1iyqA1 SER 86 HA 0.00 0.15 0.79 -0.75 4.49 4.69 1iyqA1 SER 86 HB2 0.01 -0.01 0.02 -0.04 3.95 3.93 1iyqA1 SER 86 HB3 0.01 0.09 0.08 -0.04 3.93 4.08 1iyqA1 ASP 87 H 0.00 0.25 -0.42 -0.55 8.40 7.69 1iyqA1 ASP 87 HA 0.02 0.13 0.89 -0.75 4.63 4.91 1iyqA1 ASP 87 HB2 0.04 0.15 -0.06 -0.04 2.71 2.79 1iyqA1 ASP 87 HB3 0.03 0.00 0.24 -0.04 2.70 2.93 1iyqA1 LYS 88 H -0.06 0.23 0.04 -0.55 8.42 8.07 1iyqA1 LYS 88 HA -0.09 0.16 0.37 -0.75 4.32 4.02 1iyqA1 LYS 88 HB2 -0.19 0.01 0.13 -0.04 1.87 1.78 1iyqA1 LYS 88 HB3 -0.12 0.06 0.10 -0.04 1.79 1.78 1iyqA1 LYS 88 HG2 -0.28 -0.04 0.03 -0.04 1.46 1.13 1iyqA1 LYS 88 HG3 -1.01 0.01 -0.30 -0.04 1.46 0.12 1iyqA1 LYS 88 HD2 -0.22 0.00 -0.01 -0.04 1.69 1.42 1iyqA1 LYS 88 HD3 -0.12 0.03 0.01 -0.04 1.68 1.56 1iyqA1 LYS 88 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 1iyqA1 LYS 88 HE3 -0.28 -0.02 -0.05 -0.04 2.99 2.61 1iyqA1 HIS 89 H 0.02 -0.02 -0.53 -0.55 8.41 7.33 1iyqA1 HIS 89 HA -0.00 0.23 0.90 -0.75 4.63 5.00 1iyqA1 HIS 89 HB2 0.00 0.01 0.01 -0.04 3.26 3.24 1iyqA1 HIS 89 HB3 -0.00 0.00 0.02 -0.04 3.20 3.17 1iyqA1 HIS 89 HD2 0.00 0.01 -0.02 -0.04 6.97 6.91 1iyqA1 HIS 89 HE1 -0.00 0.02 -0.04 -0.04 7.75 7.68 1iyqA1 LEU 90 H 0.06 0.18 -0.05 -0.55 8.37 8.01 1iyqA1 LEU 90 HA 0.02 0.04 0.32 -0.75 4.35 3.98 1iyqA1 LEU 90 HB2 0.04 0.06 0.18 -0.04 1.64 1.88 1iyqA1 LEU 90 HB3 0.02 -0.10 0.21 -0.04 1.64 1.73 1iyqA1 LEU 90 HG -0.04 -0.05 -0.28 -0.04 1.64 1.23 1iyqA1 LEU 90 HD13 0.07 0.01 -0.03 -0.04 0.93 0.94 1iyqA1 LEU 90 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.73 1iyqA1 LEU 91 H 0.01 0.22 -0.05 -0.55 8.37 8.00 1iyqA1 LEU 91 HA 0.01 -0.00 0.28 -0.75 4.35 3.88 1iyqA1 LEU 91 HB2 0.02 0.07 -0.04 -0.04 1.64 1.65 1iyqA1 LEU 91 HB3 0.06 -0.07 -0.00 -0.04 1.64 1.59 1iyqA1 LEU 91 HG 0.02 0.04 0.05 -0.04 1.64 1.70 1iyqA1 LEU 91 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 1iyqA1 LEU 91 HD23 0.10 -0.01 -0.09 -0.04 0.89 0.85 1iyqA1 ASN 92 H 0.03 0.31 -0.43 -0.55 8.53 7.89 1iyqA1 ASN 92 HA 0.02 0.01 0.65 -0.75 4.76 4.69 1iyqA1 ASN 92 HB2 0.05 0.15 0.11 -0.04 2.88 3.15 1iyqA1 ASN 92 HB3 0.03 -0.04 0.01 -0.04 2.79 2.75 1iyqA1 ASN 92 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1iyqA1 ASN 92 HD22 0.02 0.10 0.04 -0.04 7.74 7.86 1iyqA1 GLN 93 H 0.01 0.48 0.02 -0.55 8.47 8.43 1iyqA1 GLN 93 HA -0.01 -0.06 0.38 -0.75 4.36 3.93 1iyqA1 GLN 93 HB2 -0.01 -0.04 0.12 -0.04 2.15 2.18 1iyqA1 GLN 93 HB3 -0.06 0.15 0.18 -0.04 2.02 2.25 1iyqA1 GLN 93 HG2 -0.05 0.04 -0.33 -0.04 2.40 2.02 1iyqA1 GLN 93 HG3 -0.02 -0.04 0.05 -0.04 2.39 2.34 1iyqA1 GLN 93 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1iyqA1 GLN 93 HE22 -0.02 0.06 -0.03 -0.04 7.69 7.65 1iyqA1 ARG 94 H -0.02 0.07 0.20 -0.55 8.46 8.16 1iyqA1 ARG 94 HA -0.03 0.09 0.63 -0.75 4.34 4.27 1iyqA1 ARG 94 HB2 -0.01 -0.02 0.03 -0.04 1.90 1.86 1iyqA1 ARG 94 HB3 -0.02 -0.04 -0.08 -0.04 1.80 1.62 1iyqA1 ARG 94 HG2 -0.01 0.11 -0.07 -0.04 1.67 1.66 1iyqA1 ARG 94 HG3 -0.01 -0.00 0.02 -0.04 1.67 1.64 1iyqA1 ARG 94 HD2 -0.01 -0.00 -0.05 -0.04 3.22 3.12 1iyqA1 ARG 94 HD3 -0.01 -0.04 -0.11 -0.04 3.22 3.02 1iyqA1 VAL 95 H -0.04 0.39 0.17 -0.55 8.24 8.21 1iyqA1 VAL 95 HA -0.02 0.14 0.90 -0.75 4.13 4.39 1iyqA1 VAL 95 HB -0.04 0.03 0.08 -0.04 2.12 2.15 1iyqA1 VAL 95 HG13 -0.01 0.02 -0.06 -0.04 0.97 0.88 1iyqA1 VAL 95 HG23 -0.05 0.00 -0.23 -0.04 0.95 0.63 1iyqA1 GLU 96 H -0.01 0.15 0.13 -0.55 8.60 8.33 1iyqA1 GLU 96 HA -0.00 0.18 0.67 -0.75 4.29 4.39 1iyqA1 GLU 96 HB2 0.00 -0.04 0.09 -0.04 2.09 2.10 1iyqA1 GLU 96 HB3 0.00 0.04 -0.05 -0.04 1.99 1.94 1iyqA1 GLU 96 HG2 -0.00 0.04 -0.11 -0.04 2.34 2.23 1iyqA1 GLU 96 HG3 -0.00 -0.03 -0.03 -0.04 2.34 2.23 1iyqA1 ILE 97 H 0.01 0.84 0.38 -0.55 8.25 8.94 1iyqA1 ILE 97 HA 0.00 0.08 0.96 -0.75 4.18 4.46 1iyqA1 ILE 97 HB 0.04 0.60 0.16 -0.04 1.89 2.65 1iyqA1 ILE 97 HG12 -0.00 0.03 -0.16 -0.04 1.49 1.32 1iyqA1 ILE 97 HG13 0.02 -0.03 -0.19 -0.04 1.21 0.97 1iyqA1 ILE 97 HG23 0.01 0.02 -0.26 -0.04 0.93 0.67 1iyqA1 ILE 97 HD13 -0.02 0.01 -0.30 -0.04 0.88 0.53 1iyqA1 LYS 98 H 0.00 0.20 0.14 -0.55 8.42 8.21 1iyqA1 LYS 98 HA 0.00 0.17 0.89 -0.75 4.32 4.63 1iyqA1 LYS 98 HB2 0.00 -0.04 0.09 -0.04 1.87 1.88 1iyqA1 LYS 98 HB3 0.00 0.11 0.00 -0.04 1.79 1.86 1iyqA1 LYS 98 HG2 0.00 0.07 0.08 -0.04 1.46 1.57 1iyqA1 LYS 98 HG3 0.00 -0.17 -0.06 -0.04 1.46 1.20 1iyqA1 LYS 98 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1iyqA1 LYS 98 HD3 0.00 0.05 -0.04 -0.04 1.68 1.65 1iyqA1 LYS 98 HE2 0.00 0.04 -0.03 -0.04 2.99 2.96 1iyqA1 LYS 98 HE3 0.00 -0.01 -0.12 -0.04 2.99 2.82 1iyqA1 LYS 99 H -0.00 0.24 0.16 -0.55 8.42 8.26 1iyqA1 LYS 99 HA -0.00 0.08 0.39 -0.75 4.32 4.04 1iyqA1 LYS 99 HB2 -0.01 0.05 0.13 -0.04 1.87 2.00 1iyqA1 LYS 99 HB3 -0.00 0.02 0.07 -0.04 1.79 1.83 1iyqA1 LYS 99 HG2 -0.00 0.03 0.05 -0.04 1.46 1.49 1iyqA1 LYS 99 HG3 -0.01 0.00 0.11 -0.04 1.46 1.52 1iyqA1 LYS 99 HD2 -0.01 0.02 0.02 -0.04 1.69 1.69 1iyqA1 LYS 99 HD3 -0.00 0.00 -0.01 -0.04 1.68 1.63 1iyqA1 LYS 99 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1iyqA1 LYS 99 HE3 -0.00 0.00 0.01 -0.04 2.99 2.96 1iyqA1 SER 100 H 0.00 0.00 -0.52 -0.55 8.46 7.40 1iyqA1 SER 100 HA 0.00 0.21 0.60 -0.75 4.49 4.54 1iyqA1 SER 100 HB2 0.00 0.06 0.09 -0.04 3.95 4.06 1iyqA1 SER 100 HB3 0.00 -0.04 0.02 -0.04 3.93 3.87 1iyqA1 ASP 101 H 0.00 0.46 -0.23 -0.55 8.40 8.08 1iyqA1 ASP 101 HA 0.00 0.14 0.64 -0.75 4.63 4.65 1iyqA1 ASP 101 HB2 -0.00 0.15 0.12 -0.04 2.71 2.94 1iyqA1 ASP 101 HB3 0.00 -0.07 0.02 -0.04 2.70 2.60 1iyqA1 LEU 102 H -0.00 0.10 -0.24 -0.55 8.37 7.69 1iyqA1 LEU 102 HA -0.00 -0.18 0.27 -0.75 4.35 3.69 1iyqA1 LEU 102 HB2 -0.00 0.17 0.06 -0.04 1.64 1.83 1iyqA1 LEU 102 HB3 -0.00 0.05 -0.02 -0.04 1.64 1.62 1iyqA1 LEU 102 HG -0.01 -0.02 0.02 -0.04 1.64 1.59 1iyqA1 LEU 102 HD13 -0.01 0.03 0.02 -0.04 0.93 0.92 1iyqA1 LEU 102 HD23 -0.02 -0.02 -0.15 -0.04 0.89 0.66 1iyqA1 VAL 103 H 0.01 -0.11 -0.03 -0.55 8.24 7.56 1iyqA1 VAL 103 HA 0.02 0.30 0.76 -0.75 4.13 4.46 1iyqA1 VAL 103 HB 0.03 -0.17 0.16 -0.04 2.12 2.10 1iyqA1 VAL 103 HG13 0.02 0.11 -0.12 -0.04 0.97 0.94 1iyqA1 VAL 103 HG23 0.04 -0.07 -0.12 -0.04 0.95 0.75 1iyqA1 ASN 104 H 0.05 0.10 0.10 -0.55 8.53 8.23 1iyqA1 ASN 104 HA 0.05 0.19 0.51 -0.75 4.76 4.75 1iyqA1 ASN 104 HB2 0.05 0.08 0.06 -0.04 2.88 3.03 1iyqA1 ASN 104 HB3 0.04 0.03 0.12 -0.04 2.79 2.94 1iyqA1 ASN 104 HD21 0.05 -0.00 0.06 -0.04 7.03 7.09 1iyqA1 ASN 104 HD22 0.03 0.08 -0.01 -0.04 7.74 7.80 1iyqA1 TYR 105 H 0.14 0.01 -0.01 -0.55 8.29 7.88 1iyqA1 TYR 105 HA 0.01 0.26 0.95 -0.75 4.56 5.03 1iyqA1 TYR 105 HB2 0.02 0.06 -0.05 -0.04 3.06 3.04 1iyqA1 TYR 105 HB3 0.02 -0.09 0.28 -0.04 2.98 3.14 1iyqA1 TYR 105 HD2 0.03 0.15 0.16 -0.04 7.15 7.45 1iyqA1 TYR 105 HE2 0.05 0.24 0.07 -0.04 6.85 7.17 1iyqA1 ASN 106 H -0.15 0.37 -0.06 -0.55 8.53 8.14 1iyqA1 ASN 106 HA -0.17 -0.01 0.81 -0.75 4.76 4.63 1iyqA1 ASN 106 HB2 -0.07 -0.05 0.18 -0.04 2.88 2.90 1iyqA1 ASN 106 HB3 -0.05 -0.08 0.08 -0.04 2.79 2.69 1iyqA1 ASN 106 HD21 -0.01 0.33 -0.12 -0.04 7.03 7.19 1iyqA1 ASN 106 HD22 -0.04 0.00 -0.00 -0.04 7.74 7.66 1iyqA1 PRO 107 HA -0.21 0.15 0.46 -0.51 4.44 4.33 1iyqA1 PRO 107 HB2 -0.28 0.05 -0.02 -0.04 2.28 1.99 1iyqA1 PRO 107 HB3 -0.20 0.12 0.10 -0.04 2.02 1.99 1iyqA1 PRO 107 HG2 -0.71 0.29 -0.00 -0.04 2.03 1.57 1iyqA1 PRO 107 HG3 -1.29 0.05 0.04 -0.04 2.03 0.79 1iyqA1 PRO 107 HD2 -0.37 0.03 0.04 -0.04 3.68 3.34 1iyqA1 PRO 107 HD3 -0.91 0.06 -0.34 -0.04 3.65 2.42 1iyqA1 ILE 108 H -0.18 -0.10 -0.19 -0.55 8.25 7.23 1iyqA1 ILE 108 HA -0.12 0.31 0.91 -0.75 4.18 4.52 1iyqA1 ILE 108 HB -0.11 -0.10 -0.03 -0.04 1.89 1.61 1iyqA1 ILE 108 HG12 -0.38 -0.09 -0.16 -0.04 1.49 0.82 1iyqA1 ILE 108 HG13 -0.37 0.04 -0.05 -0.04 1.21 0.80 1iyqA1 ILE 108 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.84 1iyqA1 ILE 108 HD13 -0.57 0.09 -0.17 -0.04 0.88 0.20 1iyqA1 ALA 109 H -0.08 -0.13 -0.13 -0.55 8.40 7.51 1iyqA1 ALA 109 HA 0.01 0.17 0.25 -0.75 4.34 4.02 1iyqA1 ALA 109 HB3 -0.03 -0.01 -0.04 -0.04 1.41 1.28 1iyqA1 GLU 110 H -0.06 0.27 -0.24 -0.55 8.60 8.03 1iyqA1 GLU 110 HA -0.03 0.04 0.32 -0.75 4.29 3.87 1iyqA1 GLU 110 HB2 -0.04 0.03 -0.00 -0.04 2.09 2.04 1iyqA1 GLU 110 HB3 -0.05 0.02 0.09 -0.04 1.99 2.01 1iyqA1 GLU 110 HG2 -0.09 -0.10 -0.12 -0.04 2.34 1.99 1iyqA1 GLU 110 HG3 -0.07 0.07 -0.12 -0.04 2.34 2.18 1iyqA1 LYS 111 H -0.08 0.11 -0.33 -0.55 8.42 7.57 1iyqA1 LYS 111 HA -0.14 0.03 0.29 -0.75 4.32 3.75 1iyqA1 LYS 111 HB2 -0.18 0.13 0.01 -0.04 1.87 1.79 1iyqA1 LYS 111 HB3 -0.32 0.00 0.07 -0.04 1.79 1.50 1iyqA1 LYS 111 HG2 -0.12 -0.02 0.06 -0.04 1.46 1.35 1iyqA1 LYS 111 HG3 -0.11 0.00 0.07 -0.04 1.46 1.38 1iyqA1 LYS 111 HD2 -0.12 -0.03 0.11 -0.04 1.69 1.61 1iyqA1 LYS 111 HD3 -0.12 -0.02 0.05 -0.04 1.68 1.55 1iyqA1 LYS 111 HE2 -0.08 -0.04 0.05 -0.04 2.99 2.87 1iyqA1 LYS 111 HE3 -0.12 0.18 0.13 -0.04 2.99 3.14 1iyqA1 HIS 112 H 0.01 0.19 -1.16 -0.55 8.41 6.91 1iyqA1 HIS 112 HA -0.03 0.20 0.86 -0.75 4.63 4.90 1iyqA1 HIS 112 HB2 -0.04 -0.00 -0.06 -0.04 3.26 3.12 1iyqA1 HIS 112 HB3 -0.03 -0.05 -0.05 -0.04 3.20 3.03 1iyqA1 HIS 112 HD2 -0.02 -0.01 0.03 -0.04 6.97 6.92 1iyqA1 HIS 112 HE1 -0.05 -0.04 -0.05 -0.04 7.75 7.56 1iyqA1 VAL 113 H -0.02 0.62 -0.05 -0.55 8.24 8.23 1iyqA1 VAL 113 HA 0.01 0.17 0.50 -0.75 4.13 4.06 1iyqA1 VAL 113 HB -0.02 0.04 0.12 -0.04 2.12 2.22 1iyqA1 VAL 113 HG13 -0.01 -0.06 -0.15 -0.04 0.97 0.72 1iyqA1 VAL 113 HG23 -0.01 0.04 0.00 -0.04 0.95 0.94 1iyqA1 ASN 114 H 0.01 0.87 0.50 -0.55 8.53 9.36 1iyqA1 ASN 114 HA 0.00 -0.09 0.40 -0.75 4.76 4.32 1iyqA1 ASN 114 HB2 -0.01 0.35 0.50 -0.04 2.88 3.68 1iyqA1 ASN 114 HB3 -0.00 -0.07 0.20 -0.04 2.79 2.88 1iyqA1 ASN 114 HD21 -0.01 -0.09 -0.06 -0.04 7.03 6.83 1iyqA1 ASN 114 HD22 -0.01 0.12 -0.03 -0.04 7.74 7.78 1iyqA1 GLY 115 H 0.03 0.35 -0.42 -0.55 8.43 7.84 1iyqA1 GLY 115 HA2 0.02 0.13 0.80 -0.51 4.01 4.45 1iyqA1 GLY 115 HA3 0.06 0.04 0.26 -0.51 4.01 3.86 1iyqA1 THR 116 H 0.04 0.14 0.19 -0.55 8.28 8.10 1iyqA1 THR 116 HA -0.00 0.22 1.24 -0.75 4.39 5.09 1iyqA1 THR 116 HB -0.02 -0.03 -0.07 -0.04 4.32 4.16 1iyqA1 THR 116 HG23 0.00 -0.03 -0.29 -0.04 1.22 0.86 1iyqA1 MET 117 H -0.05 0.80 0.40 -0.55 8.47 9.07 1iyqA1 MET 117 HA -0.19 0.11 0.77 -0.75 4.52 4.47 1iyqA1 MET 117 HB2 -0.10 -0.01 -0.02 -0.04 2.15 1.98 1iyqA1 MET 117 HB3 -0.15 -0.02 -0.10 -0.04 2.03 1.72 1iyqA1 MET 117 HG2 -0.59 0.03 -0.02 -0.04 2.63 2.00 1iyqA1 MET 117 HG3 -0.21 0.09 -0.40 -0.04 2.56 1.99 1iyqA1 MET 117 HE3 -0.15 -0.03 -0.26 -0.04 2.10 1.61 1iyqA1 THR 118 H -0.08 0.10 0.15 -0.55 8.28 7.89 1iyqA1 THR 118 HA -0.04 0.33 0.70 -0.75 4.39 4.63 1iyqA1 THR 118 HB -0.01 0.23 0.13 -0.04 4.32 4.63 1iyqA1 THR 118 HG23 -0.02 0.02 0.01 -0.04 1.22 1.20 1iyqA1 LEU 119 H -0.05 0.68 0.13 -0.55 8.37 8.58 1iyqA1 LEU 119 HA -0.08 0.00 0.33 -0.75 4.35 3.85 1iyqA1 LEU 119 HB2 -0.05 0.07 0.11 -0.04 1.64 1.73 1iyqA1 LEU 119 HB3 -0.08 -0.06 -0.05 -0.04 1.64 1.40 1iyqA1 LEU 119 HG -0.14 0.15 -0.01 -0.04 1.64 1.60 1iyqA1 LEU 119 HD13 -0.37 0.04 -0.13 -0.04 0.93 0.43 1iyqA1 LEU 119 HD23 -0.23 -0.02 -0.08 -0.04 0.89 0.52 1iyqA1 ALA 120 H 0.04 0.62 -0.04 -0.55 8.40 8.47 1iyqA1 ALA 120 HA 0.29 0.03 0.36 -0.75 4.34 4.27 1iyqA1 ALA 120 HB3 0.17 0.01 0.03 -0.04 1.41 1.58 1iyqA1 GLU 121 H 0.01 0.15 -0.23 -0.55 8.60 7.98 1iyqA1 GLU 121 HA 0.02 0.06 0.38 -0.75 4.29 4.00 1iyqA1 GLU 121 HB2 -0.10 0.07 0.06 -0.04 2.09 2.08 1iyqA1 GLU 121 HB3 -0.10 0.01 0.03 -0.04 1.99 1.89 1iyqA1 GLU 121 HG2 -0.00 0.06 0.04 -0.04 2.34 2.39 1iyqA1 GLU 121 HG3 -0.01 -0.03 0.09 -0.04 2.34 2.35 1iyqA1 LEU 122 H -0.08 0.59 -0.37 -0.55 8.37 7.97 1iyqA1 LEU 122 HA -0.11 -0.08 0.39 -0.75 4.35 3.80 1iyqA1 LEU 122 HB2 -0.09 0.28 0.12 -0.04 1.64 1.91 1iyqA1 LEU 122 HB3 -0.08 -0.06 -0.04 -0.04 1.64 1.42 1iyqA1 LEU 122 HG -0.08 0.21 -0.22 -0.04 1.64 1.51 1iyqA1 LEU 122 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.66 1iyqA1 LEU 122 HD23 -0.07 -0.04 -0.11 -0.04 0.89 0.63 1iyqA1 GLY 123 H -0.20 0.62 -0.10 -0.55 8.43 8.20 1iyqA1 GLY 123 HA2 -0.43 -0.03 0.33 -0.51 4.01 3.37 1iyqA1 GLY 123 HA3 -0.87 0.10 0.28 -0.51 4.01 3.01 1iyqA1 ALA 124 H -0.52 0.54 -0.18 -0.55 8.40 7.70 1iyqA1 ALA 124 HA -1.13 0.05 0.38 -0.75 4.34 2.89 1iyqA1 ALA 124 HB3 0.03 0.04 0.07 -0.04 1.41 1.51 1iyqA1 ALA 125 H -0.15 0.66 -0.08 -0.55 8.40 8.29 1iyqA1 ALA 125 HA 0.17 0.06 0.37 -0.75 4.34 4.18 1iyqA1 ALA 125 HB3 -0.07 -0.01 0.07 -0.04 1.41 1.36 1iyqA1 ALA 126 H -0.16 0.78 -0.18 -0.55 8.40 8.30 1iyqA1 ALA 126 HA -0.01 -0.16 0.48 -0.75 4.34 3.90 1iyqA1 ALA 126 HB3 -0.10 0.01 -0.00 -0.04 1.41 1.28 1iyqA1 LEU 127 H -0.22 0.53 -0.14 -0.55 8.37 7.99 1iyqA1 LEU 127 HA -0.01 0.11 0.77 -0.75 4.35 4.47 1iyqA1 LEU 127 HB2 -0.16 0.08 0.08 -0.04 1.64 1.60 1iyqA1 LEU 127 HB3 0.03 0.03 -0.07 -0.04 1.64 1.60 1iyqA1 LEU 127 HG -0.24 0.11 -0.00 -0.04 1.64 1.47 1iyqA1 LEU 127 HD13 0.15 -0.01 -0.07 -0.04 0.93 0.96 1iyqA1 LEU 127 HD23 0.03 -0.01 -0.24 -0.04 0.89 0.63 1iyqA1 GLN 128 H -0.08 0.72 0.16 -0.55 8.47 8.72 1iyqA1 GLN 128 HA -0.09 0.10 0.64 -0.75 4.36 4.26 1iyqA1 GLN 128 HB2 -0.05 -0.00 0.02 -0.04 2.15 2.07 1iyqA1 GLN 128 HB3 -0.30 0.09 0.04 -0.04 2.02 1.81 1iyqA1 GLN 128 HG2 0.05 0.21 -0.12 -0.04 2.40 2.50 1iyqA1 GLN 128 HG3 -0.03 -0.04 0.12 -0.04 2.39 2.40 1iyqA1 GLN 128 HE21 0.19 -0.03 -0.03 -0.04 6.97 7.06 1iyqA1 GLN 128 HE22 0.16 -0.05 -0.10 -0.04 7.69 7.66 1iyqA1 TYR 129 H 0.09 0.22 -0.14 -0.55 8.29 7.90 1iyqA1 TYR 129 HA 0.07 0.14 0.76 -0.75 4.56 4.78 1iyqA1 TYR 129 HB2 -0.04 0.04 0.07 -0.04 3.06 3.09 1iyqA1 TYR 129 HB3 -0.02 -0.08 0.07 -0.04 2.98 2.90 1iyqA1 TYR 129 HD2 0.00 -0.03 -0.05 -0.04 7.15 7.04 1iyqA1 TYR 129 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 1iyqA1 SER 130 H 0.08 -0.01 -0.38 -0.55 8.46 7.61 1iyqA1 SER 130 HA 0.08 0.64 0.48 -0.75 4.49 4.94 1iyqA1 SER 130 HB2 0.10 -0.00 -0.10 -0.04 3.95 3.91 1iyqA1 SER 130 HB3 0.22 0.07 0.15 -0.04 3.93 4.33 1iyqA1 ASP 131 H 0.05 0.29 -0.12 -0.55 8.40 8.07 1iyqA1 ASP 131 HA -0.09 0.14 0.52 -0.75 4.63 4.45 1iyqA1 ASP 131 HB2 -0.06 0.13 -0.08 -0.04 2.71 2.66 1iyqA1 ASP 131 HB3 -0.04 -0.02 -0.08 -0.04 2.70 2.52 1iyqA1 ASN 132 H 0.08 0.79 0.44 -0.55 8.53 9.29 1iyqA1 ASN 132 HA 0.06 0.08 0.48 -0.75 4.76 4.63 1iyqA1 ASN 132 HB2 0.09 0.05 0.26 -0.04 2.88 3.25 1iyqA1 ASN 132 HB3 0.06 -0.06 0.02 -0.04 2.79 2.77 1iyqA1 ASN 132 HD21 0.10 0.11 0.11 -0.04 7.03 7.31 1iyqA1 ASN 132 HD22 0.15 -0.26 0.17 -0.04 7.74 7.76 1iyqA1 THR 133 H -0.00 0.18 0.02 -0.55 8.28 7.92 1iyqA1 THR 133 HA 0.01 0.20 0.40 -0.75 4.39 4.24 1iyqA1 THR 133 HB -0.03 -0.13 -0.00 -0.04 4.32 4.12 1iyqA1 THR 133 HG23 -0.01 0.09 -0.21 -0.04 1.22 1.05 1iyqA1 ALA 134 H -0.03 -0.01 -0.38 -0.55 8.40 7.44 1iyqA1 ALA 134 HA -0.04 0.07 0.29 -0.75 4.34 3.91 1iyqA1 ALA 134 HB3 -0.05 0.12 0.05 -0.04 1.41 1.48 1iyqA1 MET 135 H 0.00 0.40 -0.18 -0.55 8.47 8.15 1iyqA1 MET 135 HA 0.00 0.05 0.35 -0.75 4.52 4.16 1iyqA1 MET 135 HB2 0.03 0.05 0.09 -0.04 2.15 2.28 1iyqA1 MET 135 HB3 0.03 0.09 0.19 -0.04 2.03 2.29 1iyqA1 MET 135 HG2 0.05 -0.02 -0.06 -0.04 2.63 2.56 1iyqA1 MET 135 HG3 0.04 -0.04 -0.33 -0.04 2.56 2.19 1iyqA1 MET 135 HE3 0.09 0.02 -0.22 -0.04 2.10 1.95 1iyqA1 ASN 136 H 0.02 0.52 -0.16 -0.55 8.53 8.36 1iyqA1 ASN 136 HA 0.02 -0.04 0.47 -0.75 4.76 4.46 1iyqA1 ASN 136 HB2 0.01 0.16 0.19 -0.04 2.88 3.20 1iyqA1 ASN 136 HB3 0.02 -0.00 0.07 -0.04 2.79 2.83 1iyqA1 ASN 136 HD21 0.02 0.01 -0.01 -0.04 7.03 7.01 1iyqA1 ASN 136 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 1iyqA1 LYS 137 H 0.00 0.62 -0.10 -0.55 8.42 8.40 1iyqA1 LYS 137 HA 0.02 0.02 0.41 -0.75 4.32 4.01 1iyqA1 LYS 137 HB2 -0.01 0.14 0.15 -0.04 1.87 2.10 1iyqA1 LYS 137 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.70 1iyqA1 LYS 137 HG2 -0.01 0.15 -0.00 -0.04 1.46 1.56 1iyqA1 LYS 137 HG3 -0.02 -0.05 -0.09 -0.04 1.46 1.25 1iyqA1 LYS 137 HD2 -0.00 0.01 -0.00 -0.04 1.69 1.65 1iyqA1 LYS 137 HD3 0.01 -0.03 0.01 -0.04 1.68 1.62 1iyqA1 LYS 137 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.87 1iyqA1 LYS 137 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 1iyqA1 LEU 138 H 0.01 0.57 -0.19 -0.55 8.37 8.21 1iyqA1 LEU 138 HA 0.07 0.01 0.27 -0.75 4.35 3.94 1iyqA1 LEU 138 HB2 0.02 0.14 0.08 -0.04 1.64 1.83 1iyqA1 LEU 138 HB3 0.03 -0.01 -0.11 -0.04 1.64 1.51 1iyqA1 LEU 138 HG -0.04 0.22 -0.11 -0.04 1.64 1.68 1iyqA1 LEU 138 HD13 -0.06 -0.02 -0.19 -0.04 0.93 0.62 1iyqA1 LEU 138 HD23 -0.04 -0.02 -0.11 -0.04 0.89 0.68 1iyqA1 ILE 139 H 0.03 0.51 -0.20 -0.55 8.25 8.05 1iyqA1 ILE 139 HA 0.03 0.02 0.34 -0.75 4.18 3.82 1iyqA1 ILE 139 HB 0.03 0.06 0.14 -0.04 1.89 2.08 1iyqA1 ILE 139 HG12 0.06 -0.05 -0.08 -0.04 1.49 1.38 1iyqA1 ILE 139 HG13 0.04 0.32 0.04 -0.04 1.21 1.58 1iyqA1 ILE 139 HG23 0.03 -0.02 -0.23 -0.04 0.93 0.66 1iyqA1 ILE 139 HD13 0.05 -0.04 -0.10 -0.04 0.88 0.75 1iyqA1 ALA 140 H 0.03 1.06 -0.01 -0.55 8.40 8.94 1iyqA1 ALA 140 HA 0.02 -0.07 0.39 -0.75 4.34 3.92 1iyqA1 ALA 140 HB3 0.03 0.02 0.15 -0.04 1.41 1.57 1iyqA1 HIS 141 H 0.12 0.78 0.00 -0.55 8.41 8.77 1iyqA1 HIS 141 HA -0.00 -0.03 0.30 -0.75 4.63 4.15 1iyqA1 HIS 141 HB2 -0.01 -0.07 0.05 -0.04 3.26 3.20 1iyqA1 HIS 141 HB3 -0.01 0.09 0.09 -0.04 3.20 3.33 1iyqA1 HIS 141 HD2 -0.02 0.00 -0.12 -0.04 6.97 6.79 1iyqA1 HIS 141 HE1 -0.00 -0.03 -0.04 -0.04 7.75 7.64 1iyqA1 LEU 142 H -0.03 0.36 -0.45 -0.55 8.37 7.70 1iyqA1 LEU 142 HA -0.36 0.05 0.46 -0.75 4.35 3.75 1iyqA1 LEU 142 HB2 -0.03 0.01 0.04 -0.04 1.64 1.62 1iyqA1 LEU 142 HB3 -0.06 -0.09 -0.01 -0.04 1.64 1.44 1iyqA1 LEU 142 HG 0.03 0.48 0.06 -0.04 1.64 2.17 1iyqA1 LEU 142 HD13 0.00 -0.03 -0.09 -0.04 0.93 0.78 1iyqA1 LEU 142 HD23 -0.09 -0.02 -0.14 -0.04 0.89 0.59 1iyqA1 GLY 143 H -0.05 0.56 -0.12 -0.55 8.43 8.27 1iyqA1 GLY 143 HA2 -0.03 0.00 0.32 -0.51 4.01 3.79 1iyqA1 GLY 143 HA3 -0.04 0.13 0.83 -0.51 4.01 4.41 1iyqA1 GLY 144 H -0.00 0.48 0.06 -0.55 8.43 8.43 1iyqA1 GLY 144 HA2 0.02 0.02 0.27 -0.51 4.01 3.81 1iyqA1 GLY 144 HA3 0.01 0.17 0.70 -0.51 4.01 4.38 1iyqA1 PRO 145 HA 0.08 0.01 0.32 -0.51 4.44 4.33 1iyqA1 PRO 145 HB2 0.03 0.19 -0.26 -0.04 2.28 2.20 1iyqA1 PRO 145 HB3 0.05 -0.04 -0.32 -0.04 2.02 1.66 1iyqA1 PRO 145 HG2 0.02 0.16 -0.26 -0.04 2.03 1.91 1iyqA1 PRO 145 HG3 0.03 0.00 -0.21 -0.04 2.03 1.82 1iyqA1 PRO 145 HD2 0.02 0.16 0.10 -0.04 3.68 3.92 1iyqA1 PRO 145 HD3 0.02 0.11 0.12 -0.04 3.65 3.86 1iyqA1 ASP 146 H 0.04 0.16 -0.27 -0.55 8.40 7.78 1iyqA1 ASP 146 HA 0.06 0.08 0.38 -0.75 4.63 4.40 1iyqA1 ASP 146 HB2 0.03 0.02 0.03 -0.04 2.71 2.75 1iyqA1 ASP 146 HB3 0.03 0.01 0.09 -0.04 2.70 2.78 1iyqA1 LYS 147 H 0.04 0.51 -0.52 -0.55 8.42 7.90 1iyqA1 LYS 147 HA 0.05 0.04 0.41 -0.75 4.32 4.08 1iyqA1 LYS 147 HB2 0.02 -0.04 -0.14 -0.04 1.87 1.66 1iyqA1 LYS 147 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 1iyqA1 LYS 147 HG2 0.01 0.10 -0.61 -0.04 1.46 0.92 1iyqA1 LYS 147 HG3 -0.02 0.45 -0.18 -0.04 1.46 1.67 1iyqA1 LYS 147 HD2 0.02 -0.23 -0.21 -0.04 1.69 1.23 1iyqA1 LYS 147 HD3 0.00 0.16 0.02 -0.04 1.68 1.82 1iyqA1 LYS 147 HE2 -0.01 0.13 0.09 -0.04 2.99 3.15 1iyqA1 LYS 147 HE3 0.01 -0.08 0.02 -0.04 2.99 2.91 1iyqA1 VAL 148 H 0.10 0.26 -0.15 -0.55 8.24 7.90 1iyqA1 VAL 148 HA 0.16 0.08 0.34 -0.75 4.13 3.95 1iyqA1 VAL 148 HB 0.23 0.09 0.06 -0.04 2.12 2.47 1iyqA1 VAL 148 HG13 0.21 0.00 -0.26 -0.04 0.97 0.89 1iyqA1 VAL 148 HG23 0.10 0.01 -0.06 -0.04 0.95 0.96 1iyqA1 THR 149 H 0.17 0.46 -0.26 -0.55 8.28 8.11 1iyqA1 THR 149 HA 0.36 0.01 0.31 -0.75 4.39 4.32 1iyqA1 THR 149 HB 0.11 0.22 0.16 -0.04 4.32 4.76 1iyqA1 THR 149 HG23 0.12 0.04 -0.04 -0.04 1.22 1.30 1iyqA1 ALA 150 H 0.10 0.44 -0.17 -0.55 8.40 8.23 1iyqA1 ALA 150 HA 0.06 0.00 0.40 -0.75 4.34 4.05 1iyqA1 ALA 150 HB3 0.07 0.05 0.12 -0.04 1.41 1.61 1iyqA1 PHE 151 H 0.20 0.61 -0.17 -0.55 8.34 8.42 1iyqA1 PHE 151 HA -0.01 0.01 0.37 -0.75 4.62 4.24 1iyqA1 PHE 151 HB2 -0.01 0.01 0.09 -0.04 3.15 3.20 1iyqA1 PHE 151 HB3 -0.04 0.13 0.12 -0.04 3.06 3.24 1iyqA1 PHE 151 HD2 -0.04 0.03 -0.01 -0.04 7.28 7.21 1iyqA1 PHE 151 HE2 -0.02 -0.03 -0.13 -0.04 7.38 7.17 1iyqA1 PHE 151 HZ -0.00 -0.00 -0.23 -0.04 7.32 7.04 1iyqA1 ALA 152 H -0.02 0.43 -0.36 -0.55 8.40 7.91 1iyqA1 ALA 152 HA -0.45 -0.02 0.41 -0.75 4.34 3.53 1iyqA1 ALA 152 HB3 -0.21 0.03 0.07 -0.04 1.41 1.26 1iyqA1 ARG 153 H -0.00 0.61 -0.01 -0.55 8.46 8.50 1iyqA1 ARG 153 HA -0.02 0.11 0.26 -0.75 4.34 3.94 1iyqA1 ARG 153 HB2 0.02 0.11 0.16 -0.04 1.90 2.15 1iyqA1 ARG 153 HB3 0.01 -0.09 -0.01 -0.04 1.80 1.68 1iyqA1 ARG 153 HG2 0.05 0.25 0.05 -0.04 1.67 1.98 1iyqA1 ARG 153 HG3 0.04 -0.10 -0.03 -0.04 1.67 1.54 1iyqA1 ARG 153 HD2 0.03 -0.08 -0.02 -0.04 3.22 3.11 1iyqA1 ARG 153 HD3 0.03 0.10 0.00 -0.04 3.22 3.31 1iyqA1 SER 154 H -0.04 0.63 -0.24 -0.55 8.46 8.26 1iyqA1 SER 154 HA -0.02 -0.01 0.37 -0.75 4.49 4.08 1iyqA1 SER 154 HB2 0.03 -0.08 0.09 -0.04 3.95 3.95 1iyqA1 SER 154 HB3 0.04 0.03 0.09 -0.04 3.93 4.05 1iyqA1 LEU 155 H -0.23 0.37 -0.61 -0.55 8.37 7.36 1iyqA1 LEU 155 HA -0.14 0.12 0.68 -0.75 4.35 4.25 1iyqA1 LEU 155 HB2 -0.34 0.05 0.17 -0.04 1.64 1.47 1iyqA1 LEU 155 HB3 -0.23 -0.12 0.17 -0.04 1.64 1.42 1iyqA1 LEU 155 HG -1.09 0.39 0.02 -0.04 1.64 0.92 1iyqA1 LEU 155 HD13 -0.57 -0.06 -0.08 -0.04 0.93 0.19 1iyqA1 LEU 155 HD23 -0.19 -0.01 -0.09 -0.04 0.89 0.56 1iyqA1 GLY 156 H -0.07 0.56 -0.56 -0.55 8.43 7.81 1iyqA1 GLY 156 HA2 -0.03 0.03 0.27 -0.51 4.01 3.76 1iyqA1 GLY 156 HA3 -0.04 0.02 0.42 -0.51 4.01 3.89 1iyqA1 ASP 157 H -0.09 0.52 -0.38 -0.55 8.40 7.90 1iyqA1 ASP 157 HA -0.01 0.02 0.67 -0.75 4.63 4.56 1iyqA1 ASP 157 HB2 -0.08 0.08 -0.01 -0.04 2.71 2.66 1iyqA1 ASP 157 HB3 -0.08 0.05 0.02 -0.04 2.70 2.65 1iyqA1 GLU 158 H 0.02 0.18 0.12 -0.55 8.60 8.38 1iyqA1 GLU 158 HA 0.03 0.23 0.63 -0.75 4.29 4.43 1iyqA1 GLU 158 HB2 0.02 0.01 0.09 -0.04 2.09 2.17 1iyqA1 GLU 158 HB3 0.01 0.06 -0.04 -0.04 1.99 1.98 1iyqA1 GLU 158 HG2 0.02 -0.03 0.05 -0.04 2.34 2.34 1iyqA1 GLU 158 HG3 0.02 -0.01 -0.24 -0.04 2.34 2.07 1iyqA1 THR 159 H 0.07 -0.08 -0.17 -0.55 8.28 7.55 1iyqA1 THR 159 HA 0.05 0.23 0.71 -0.75 4.39 4.62 1iyqA1 THR 159 HB 0.09 -0.12 0.09 -0.04 4.32 4.34 1iyqA1 THR 159 HG23 0.07 -0.01 -0.15 -0.04 1.22 1.09 1iyqA1 PHE 160 H 0.22 -0.08 -0.06 -0.55 8.34 7.87 1iyqA1 PHE 160 HA 0.04 0.12 0.42 -0.75 4.62 4.45 1iyqA1 PHE 160 HB2 0.03 -0.07 0.01 -0.04 3.15 3.08 1iyqA1 PHE 160 HB3 0.01 0.06 -0.03 -0.04 3.06 3.05 1iyqA1 PHE 160 HD2 0.05 0.01 -0.33 -0.04 7.28 6.97 1iyqA1 PHE 160 HE2 0.06 -0.06 -0.23 -0.04 7.38 7.11 1iyqA1 PHE 160 HZ 0.07 -0.03 -0.16 -0.04 7.32 7.16 1iyqA1 ARG 161 H -0.68 0.36 0.19 -0.55 8.46 7.78 1iyqA1 ARG 161 HA -0.02 0.08 0.57 -0.75 4.34 4.21 1iyqA1 ARG 161 HB2 -0.05 -0.05 -0.01 -0.04 1.90 1.75 1iyqA1 ARG 161 HB3 -0.03 0.23 -0.15 -0.04 1.80 1.81 1iyqA1 ARG 161 HG2 -0.12 0.21 0.10 -0.04 1.67 1.82 1iyqA1 ARG 161 HG3 -0.14 -0.35 0.11 -0.04 1.67 1.25 1iyqA1 ARG 161 HD2 -0.03 0.05 -0.08 -0.04 3.22 3.11 1iyqA1 ARG 161 HD3 -0.05 0.27 -0.05 -0.04 3.22 3.35 1iyqA1 LEU 162 H 0.01 0.26 0.08 -0.55 8.37 8.17 1iyqA1 LEU 162 HA -0.15 0.07 0.89 -0.75 4.35 4.41 1iyqA1 LEU 162 HB2 0.18 0.02 -0.05 -0.04 1.64 1.74 1iyqA1 LEU 162 HB3 0.15 0.12 0.08 -0.04 1.64 1.95 1iyqA1 LEU 162 HG 0.04 0.02 -0.14 -0.04 1.64 1.52 1iyqA1 LEU 162 HD13 0.04 -0.01 0.02 -0.04 0.93 0.95 1iyqA1 LEU 162 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.93 1iyqA1 ASP 163 H -0.04 0.03 0.21 -0.55 8.40 8.05 1iyqA1 ASP 163 HA -0.00 0.24 0.93 -0.75 4.63 5.05 1iyqA1 ASP 163 HB2 -0.03 -0.05 0.07 -0.04 2.71 2.65 1iyqA1 ASP 163 HB3 -0.01 0.07 -0.00 -0.04 2.70 2.71 1iyqA1 ARG 164 H -0.01 -0.00 0.17 -0.55 8.46 8.07 1iyqA1 ARG 164 HA 0.01 0.29 0.97 -0.75 4.34 4.86 1iyqA1 ARG 164 HB2 -0.00 -0.02 -0.10 -0.04 1.90 1.74 1iyqA1 ARG 164 HB3 0.01 -0.08 0.10 -0.04 1.80 1.78 1iyqA1 ARG 164 HG2 0.00 0.04 -0.07 -0.04 1.67 1.59 1iyqA1 ARG 164 HG3 -0.00 0.14 -0.34 -0.04 1.67 1.42 1iyqA1 ARG 164 HD2 -0.01 0.03 -0.15 -0.04 3.22 3.05 1iyqA1 ARG 164 HD3 -0.01 -0.10 -0.12 -0.04 3.22 2.94 1iyqA1 THR 165 H 0.01 0.14 0.10 -0.55 8.28 7.99 1iyqA1 THR 165 HA 0.03 0.20 0.71 -0.75 4.39 4.57 1iyqA1 THR 165 HB 0.02 -0.05 0.18 -0.04 4.32 4.44 1iyqA1 THR 165 HG23 0.02 0.02 -0.05 -0.04 1.22 1.17 1iyqA1 ALA 166 H 0.03 0.18 0.14 -0.55 8.40 8.20 1iyqA1 ALA 166 HA 0.03 0.02 0.58 -0.75 4.34 4.21 1iyqA1 ALA 166 HB3 0.04 0.04 0.12 -0.04 1.41 1.57 1iyqA1 PRO 167 HA 0.03 0.03 0.45 -0.51 4.44 4.43 1iyqA1 PRO 167 HB2 0.02 0.11 0.11 -0.04 2.28 2.48 1iyqA1 PRO 167 HB3 0.04 -0.04 0.14 -0.04 2.02 2.12 1iyqA1 PRO 167 HG2 0.02 0.09 0.01 -0.04 2.03 2.11 1iyqA1 PRO 167 HG3 0.02 0.03 0.09 -0.04 2.03 2.13 1iyqA1 PRO 167 HD2 0.02 0.17 0.44 -0.04 3.68 4.27 1iyqA1 PRO 167 HD3 0.03 0.02 -0.04 -0.04 3.65 3.61 1iyqA1 THR 168 H 0.01 0.23 -0.07 -0.55 8.28 7.91 1iyqA1 THR 168 HA 0.01 0.10 0.35 -0.75 4.39 4.09 1iyqA1 THR 168 HB 0.01 0.02 0.07 -0.04 4.32 4.38 1iyqA1 THR 168 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 1iyqA1 LEU 169 H 0.01 0.42 -0.35 -0.55 8.37 7.91 1iyqA1 LEU 169 HA -0.01 0.03 0.38 -0.75 4.35 3.99 1iyqA1 LEU 169 HB2 -0.01 -0.00 0.05 -0.04 1.64 1.64 1iyqA1 LEU 169 HB3 0.00 0.01 -0.22 -0.04 1.64 1.40 1iyqA1 LEU 169 HG 0.02 -0.06 -0.30 -0.04 1.64 1.25 1iyqA1 LEU 169 HD13 0.01 0.04 -0.44 -0.04 0.93 0.51 1iyqA1 LEU 169 HD23 0.03 -0.01 -0.27 -0.04 0.89 0.61 1iyqA1 ASN 170 H 0.01 0.53 -0.57 -0.55 8.53 7.95 1iyqA1 ASN 170 HA -0.00 0.13 0.84 -0.75 4.76 4.97 1iyqA1 ASN 170 HB2 0.01 0.15 0.19 -0.04 2.88 3.19 1iyqA1 ASN 170 HB3 0.00 0.03 0.36 -0.04 2.79 3.14 1iyqA1 ASN 170 HD21 0.02 -0.09 0.03 -0.04 7.03 6.95 1iyqA1 ASN 170 HD22 0.02 0.10 0.19 -0.04 7.74 8.01 1iyqA1 THR 171 H 0.01 0.36 -0.19 -0.55 8.28 7.91 1iyqA1 THR 171 HA 0.04 0.06 0.52 -0.75 4.39 4.25 1iyqA1 THR 171 HB 0.06 -0.00 0.04 -0.04 4.32 4.39 1iyqA1 THR 171 HG23 0.02 0.04 0.10 -0.04 1.22 1.34 1iyqA1 ALA 172 H 0.01 0.10 -0.13 -0.55 8.40 7.83 1iyqA1 ALA 172 HA -0.03 0.03 0.22 -0.75 4.34 3.80 1iyqA1 ALA 172 HB3 0.05 0.07 -0.07 -0.04 1.41 1.42 1iyqA1 ILE 173 H -0.01 -0.05 -0.26 -0.55 8.25 7.38 1iyqA1 ILE 173 HA -0.48 0.17 0.43 -0.75 4.18 3.54 1iyqA1 ILE 173 HB -0.05 -0.08 0.05 -0.04 1.89 1.77 1iyqA1 ILE 173 HG12 0.24 0.06 -0.03 -0.04 1.49 1.72 1iyqA1 ILE 173 HG13 0.11 -0.11 -0.18 -0.04 1.21 0.99 1iyqA1 ILE 173 HG23 -0.07 0.05 -0.09 -0.04 0.93 0.77 1iyqA1 ILE 173 HD13 0.04 -0.01 -0.00 -0.04 0.88 0.86 1iyqA1 PRO 174 HA -0.27 -0.00 0.36 -0.51 4.44 4.02 1iyqA1 PRO 174 HB2 -0.24 -0.02 0.06 -0.04 2.28 2.04 1iyqA1 PRO 174 HB3 -0.24 0.02 0.06 -0.04 2.02 1.82 1iyqA1 PRO 174 HG2 -0.50 0.06 0.13 -0.04 2.03 1.68 1iyqA1 PRO 174 HG3 -0.56 0.16 0.13 -0.04 2.03 1.71 1iyqA1 PRO 174 HD2 -0.76 0.01 0.19 -0.04 3.68 3.08 1iyqA1 PRO 174 HD3 -2.22 0.23 0.29 -0.04 3.65 1.92 1iyqA1 GLY 175 H -0.18 0.14 0.09 -0.55 8.43 7.94 1iyqA1 GLY 175 HA2 -0.11 -0.01 0.27 -0.51 4.01 3.65 1iyqA1 GLY 175 HA3 -0.10 0.06 0.36 -0.51 4.01 3.81 1iyqA1 ASP 176 H -0.12 0.54 -0.49 -0.55 8.40 7.77 1iyqA1 ASP 176 HA -0.06 0.07 0.55 -0.75 4.63 4.44 1iyqA1 ASP 176 HB2 -0.08 0.03 -0.03 -0.04 2.71 2.60 1iyqA1 ASP 176 HB3 -0.08 0.04 0.10 -0.04 2.70 2.72 1iyqA1 PRO 177 HA -0.05 0.06 0.23 -0.51 4.44 4.17 1iyqA1 PRO 177 HB2 -0.03 -0.03 -0.08 -0.04 2.28 2.09 1iyqA1 PRO 177 HB3 -0.03 0.03 0.02 -0.04 2.02 2.00 1iyqA1 PRO 177 HG2 -0.03 0.01 0.06 -0.04 2.03 2.02 1iyqA1 PRO 177 HG3 -0.04 0.12 0.08 -0.04 2.03 2.14 1iyqA1 PRO 177 HD2 -0.04 -0.02 0.15 -0.04 3.68 3.73 1iyqA1 PRO 177 HD3 -0.05 0.30 0.39 -0.04 3.65 4.25 1iyqA1 ARG 178 H -0.04 0.05 -0.30 -0.55 8.46 7.61 1iyqA1 ARG 178 HA -0.05 -0.01 0.31 -0.75 4.34 3.84 1iyqA1 ARG 178 HB2 -0.04 0.02 -0.03 -0.04 1.90 1.82 1iyqA1 ARG 178 HB3 -0.03 -0.09 -0.04 -0.04 1.80 1.59 1iyqA1 ARG 178 HG2 -0.03 0.02 -0.03 -0.04 1.67 1.60 1iyqA1 ARG 178 HG3 -0.03 0.00 0.00 -0.04 1.67 1.60 1iyqA1 ARG 178 HD2 -0.02 -0.04 -0.06 -0.04 3.22 3.07 1iyqA1 ARG 178 HD3 -0.02 0.04 -0.03 -0.04 3.22 3.17 1iyqA1 ASP 179 H -0.09 0.03 0.11 -0.55 8.40 7.91 1iyqA1 ASP 179 HA -0.19 0.38 0.66 -0.75 4.63 4.73 1iyqA1 ASP 179 HB2 -0.07 0.19 0.10 -0.04 2.71 2.89 1iyqA1 ASP 179 HB3 -0.08 -0.03 0.30 -0.04 2.70 2.84 1iyqA1 THR 180 H -0.15 0.22 0.07 -0.55 8.28 7.88 1iyqA1 THR 180 HA -0.08 0.12 1.14 -0.75 4.39 4.81 1iyqA1 THR 180 HB -0.01 -0.08 -0.03 -0.04 4.32 4.15 1iyqA1 THR 180 HG23 -0.07 0.03 -0.54 -0.04 1.22 0.60 1iyqA1 THR 181 H 0.08 0.54 0.30 -0.55 8.28 8.64 1iyqA1 THR 181 HA 0.06 0.14 0.20 -0.75 4.39 4.04 1iyqA1 THR 181 HB 0.05 0.07 -0.29 -0.04 4.32 4.11 1iyqA1 THR 181 HG23 0.29 0.02 -0.33 -0.04 1.22 1.16 1iyqA1 THR 182 H 0.13 0.06 0.06 -0.55 8.28 7.98 1iyqA1 THR 182 HA 0.26 0.53 0.82 -0.75 4.39 5.25 1iyqA1 THR 182 HB 0.11 0.22 -0.13 -0.04 4.32 4.48 1iyqA1 THR 182 HG23 0.09 0.02 -0.48 -0.04 1.22 0.80 1iyqA1 PRO 183 HA -0.32 0.03 0.30 -0.51 4.44 3.94 1iyqA1 PRO 183 HB2 -0.08 -0.02 -0.10 -0.04 2.28 2.04 1iyqA1 PRO 183 HB3 -0.27 0.07 -0.24 -0.04 2.02 1.54 1iyqA1 PRO 183 HG2 -0.17 0.09 -0.08 -0.04 2.03 1.83 1iyqA1 PRO 183 HG3 -0.39 0.03 -0.07 -0.04 2.03 1.55 1iyqA1 PRO 183 HD2 0.14 0.04 0.12 -0.04 3.68 3.94 1iyqA1 PRO 183 HD3 0.33 0.42 0.22 -0.04 3.65 4.58 1iyqA1 LEU 184 H 0.00 0.57 -0.08 -0.55 8.37 8.32 1iyqA1 LEU 184 HA -0.03 0.08 0.42 -0.75 4.35 4.06 1iyqA1 LEU 184 HB2 -0.00 -0.03 0.03 -0.04 1.64 1.60 1iyqA1 LEU 184 HB3 0.01 0.04 0.07 -0.04 1.64 1.73 1iyqA1 LEU 184 HG -0.00 -0.01 -0.34 -0.04 1.64 1.24 1iyqA1 LEU 184 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 1iyqA1 LEU 184 HD23 0.00 0.01 -0.08 -0.04 0.89 0.78 1iyqA1 ALA 185 H 0.03 0.13 -0.13 -0.55 8.40 7.88 1iyqA1 ALA 185 HA 0.02 0.08 0.36 -0.75 4.34 4.04 1iyqA1 ALA 185 HB3 0.07 -0.01 0.10 -0.04 1.41 1.53 1iyqA1 MET 186 H 0.04 0.61 -0.23 -0.55 8.47 8.33 1iyqA1 MET 186 HA 0.07 0.01 0.34 -0.75 4.52 4.18 1iyqA1 MET 186 HB2 0.14 -0.02 -0.07 -0.04 2.15 2.16 1iyqA1 MET 186 HB3 -0.08 0.09 -0.01 -0.04 2.03 1.99 1iyqA1 MET 186 HG2 0.17 0.01 -0.13 -0.04 2.63 2.63 1iyqA1 MET 186 HG3 0.03 0.00 -0.18 -0.04 2.56 2.37 1iyqA1 MET 186 HE3 0.38 -0.00 -0.19 -0.04 2.10 2.25 1iyqA1 ALA 187 H -0.06 0.56 -0.21 -0.55 8.40 8.14 1iyqA1 ALA 187 HA -0.07 -0.03 0.30 -0.75 4.34 3.79 1iyqA1 ALA 187 HB3 -0.08 0.03 0.07 -0.04 1.41 1.39 1iyqA1 GLN 188 H -0.03 0.76 -0.07 -0.55 8.47 8.58 1iyqA1 GLN 188 HA -0.04 0.01 0.35 -0.75 4.36 3.92 1iyqA1 GLN 188 HB2 -0.02 0.05 0.11 -0.04 2.15 2.25 1iyqA1 GLN 188 HB3 -0.02 -0.01 -0.01 -0.04 2.02 1.94 1iyqA1 GLN 188 HG2 -0.02 -0.02 -0.02 -0.04 2.40 2.29 1iyqA1 GLN 188 HG3 -0.02 0.26 -0.04 -0.04 2.39 2.55 1iyqA1 GLN 188 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.87 1iyqA1 GLN 188 HE22 -0.01 0.02 -0.05 -0.04 7.69 7.60 1iyqA1 THR 189 H -0.02 0.55 -0.15 -0.55 8.28 8.11 1iyqA1 THR 189 HA -0.05 0.05 0.39 -0.75 4.39 4.03 1iyqA1 THR 189 HB -0.02 0.05 0.12 -0.04 4.32 4.44 1iyqA1 THR 189 HG23 -0.11 -0.01 -0.18 -0.04 1.22 0.88 1iyqA1 LEU 190 H -0.02 0.79 -0.07 -0.55 8.37 8.52 1iyqA1 LEU 190 HA 0.01 -0.03 0.30 -0.75 4.35 3.88 1iyqA1 LEU 190 HB2 -0.01 0.03 0.04 -0.04 1.64 1.65 1iyqA1 LEU 190 HB3 -0.04 0.10 0.05 -0.04 1.64 1.70 1iyqA1 LEU 190 HG -0.03 -0.01 -0.24 -0.04 1.64 1.32 1iyqA1 LEU 190 HD13 0.04 -0.02 -0.06 -0.04 0.93 0.85 1iyqA1 LEU 190 HD23 -0.03 -0.00 -0.23 -0.04 0.89 0.59 1iyqA1 LYS 191 H -0.05 0.53 -0.32 -0.55 8.42 8.02 1iyqA1 LYS 191 HA -0.06 -0.00 0.35 -0.75 4.32 3.85 1iyqA1 LYS 191 HB2 -0.07 0.03 0.10 -0.04 1.87 1.89 1iyqA1 LYS 191 HB3 -0.05 0.24 0.19 -0.04 1.79 2.13 1iyqA1 LYS 191 HG2 -0.04 -0.06 -0.34 -0.04 1.46 0.97 1iyqA1 LYS 191 HG3 -0.07 -0.03 -0.06 -0.04 1.46 1.26 1iyqA1 LYS 191 HD2 -0.05 -0.02 -0.05 -0.04 1.69 1.52 1iyqA1 LYS 191 HD3 -0.04 0.03 -0.03 -0.04 1.68 1.60 1iyqA1 LYS 191 HE2 -0.03 -0.00 -0.14 -0.04 2.99 2.78 1iyqA1 LYS 191 HE3 -0.05 -0.00 -0.07 -0.04 2.99 2.83 1iyqA1 ASN 192 H -0.03 0.57 -0.01 -0.55 8.53 8.51 1iyqA1 ASN 192 HA -0.02 -0.10 0.37 -0.75 4.76 4.27 1iyqA1 ASN 192 HB2 -0.04 0.14 0.10 -0.04 2.88 3.05 1iyqA1 ASN 192 HB3 -0.03 -0.12 0.06 -0.04 2.79 2.66 1iyqA1 ASN 192 HD21 -0.03 0.01 0.01 -0.04 7.03 6.98 1iyqA1 ASN 192 HD22 -0.02 -0.14 0.05 -0.04 7.74 7.58 1iyqA1 LEU 193 H -0.01 0.61 -0.34 -0.55 8.37 8.09 1iyqA1 LEU 193 HA 0.03 -0.06 0.45 -0.75 4.35 4.02 1iyqA1 LEU 193 HB2 0.03 0.13 0.10 -0.04 1.64 1.85 1iyqA1 LEU 193 HB3 0.07 -0.07 -0.08 -0.04 1.64 1.52 1iyqA1 LEU 193 HG -0.03 0.11 -0.07 -0.04 1.64 1.62 1iyqA1 LEU 193 HD13 0.05 -0.03 -0.16 -0.04 0.93 0.75 1iyqA1 LEU 193 HD23 0.07 -0.03 -0.09 -0.04 0.89 0.80 1iyqA1 THR 194 H 0.02 0.60 0.01 -0.55 8.28 8.36 1iyqA1 THR 194 HA 0.08 0.14 0.81 -0.75 4.39 4.67 1iyqA1 THR 194 HB 0.16 -0.05 0.04 -0.04 4.32 4.42 1iyqA1 THR 194 HG23 0.08 -0.01 -0.07 -0.04 1.22 1.18 1iyqA1 LEU 195 H 0.01 0.92 0.18 -0.55 8.37 8.94 1iyqA1 LEU 195 HA 0.06 0.18 0.89 -0.75 4.35 4.73 1iyqA1 LEU 195 HB2 -0.03 -0.02 -0.02 -0.04 1.64 1.52 1iyqA1 LEU 195 HB3 0.01 -0.03 0.14 -0.04 1.64 1.71 1iyqA1 LEU 195 HG -0.04 -0.08 -0.30 -0.04 1.64 1.18 1iyqA1 LEU 195 HD13 -0.20 -0.02 -0.08 -0.04 0.93 0.59 1iyqA1 LEU 195 HD23 0.16 0.08 -0.08 -0.04 0.89 1.00 1iyqA1 GLY 196 H 0.01 0.19 -0.10 -0.55 8.43 7.98 1iyqA1 GLY 196 HA2 -0.00 0.23 0.95 -0.51 4.01 4.68 1iyqA1 GLY 196 HA3 -0.01 -0.16 0.39 -0.51 4.01 3.72 1iyqA1 LYS 197 H -0.01 0.08 0.16 -0.55 8.42 8.10 1iyqA1 LYS 197 HA 0.00 0.15 0.47 -0.75 4.32 4.19 1iyqA1 LYS 197 HB2 -0.01 0.02 0.04 -0.04 1.87 1.87 1iyqA1 LYS 197 HB3 -0.00 0.01 0.11 -0.04 1.79 1.87 1iyqA1 LYS 197 HG2 -0.00 0.02 -0.00 -0.04 1.46 1.44 1iyqA1 LYS 197 HG3 -0.01 -0.07 0.08 -0.04 1.46 1.42 1iyqA1 LYS 197 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1iyqA1 LYS 197 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 1iyqA1 LYS 197 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1iyqA1 LYS 197 HE3 -0.01 0.01 0.02 -0.04 2.99 2.97 1iyqA1 ALA 198 H -0.00 0.30 -0.27 -0.55 8.40 7.89 1iyqA1 ALA 198 HA -0.00 0.05 0.33 -0.75 4.34 3.96 1iyqA1 ALA 198 HB3 -0.00 -0.01 -0.19 -0.04 1.41 1.18 1iyqA1 LEU 199 H 0.03 0.27 -0.01 -0.55 8.37 8.12 1iyqA1 LEU 199 HA 0.06 0.19 0.96 -0.75 4.35 4.81 1iyqA1 LEU 199 HB2 0.04 0.10 0.02 -0.04 1.64 1.75 1iyqA1 LEU 199 HB3 0.04 -0.13 -0.02 -0.04 1.64 1.48 1iyqA1 LEU 199 HG 0.11 -0.03 -0.16 -0.04 1.64 1.51 1iyqA1 LEU 199 HD13 0.09 0.01 -0.13 -0.04 0.93 0.86 1iyqA1 LEU 199 HD23 0.16 0.03 -0.10 -0.04 0.89 0.94 1iyqA1 ALA 200 H 0.02 0.12 0.13 -0.55 8.40 8.13 1iyqA1 ALA 200 HA 0.01 0.15 0.44 -0.75 4.34 4.19 1iyqA1 ALA 200 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 1iyqA1 GLU 201 H -0.00 0.18 0.16 -0.55 8.60 8.39 1iyqA1 GLU 201 HA -0.01 0.16 0.31 -0.75 4.29 4.00 1iyqA1 GLU 201 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 1iyqA1 GLU 201 HB3 -0.02 -0.08 0.12 -0.04 1.99 1.97 1iyqA1 GLU 201 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.30 1iyqA1 GLU 201 HG3 -0.03 -0.02 -0.22 -0.04 2.34 2.04 1iyqA1 THR 202 H -0.03 0.07 -0.19 -0.55 8.28 7.59 1iyqA1 THR 202 HA -0.06 0.09 0.40 -0.75 4.39 4.07 1iyqA1 THR 202 HB -0.04 -0.02 0.04 -0.04 4.32 4.26 1iyqA1 THR 202 HG23 -0.07 0.01 -0.11 -0.04 1.22 1.01 1iyqA1 GLN 203 H -0.03 0.14 -0.13 -0.55 8.47 7.90 1iyqA1 GLN 203 HA -0.09 0.01 0.38 -0.75 4.36 3.91 1iyqA1 GLN 203 HB2 -0.00 0.07 0.09 -0.04 2.15 2.26 1iyqA1 GLN 203 HB3 0.00 -0.01 -0.08 -0.04 2.02 1.88 1iyqA1 GLN 203 HG2 0.01 0.11 -0.06 -0.04 2.40 2.41 1iyqA1 GLN 203 HG3 -0.02 -0.01 0.00 -0.04 2.39 2.32 1iyqA1 GLN 203 HE21 -0.03 0.01 -0.07 -0.04 6.97 6.85 1iyqA1 GLN 203 HE22 -0.03 0.03 -0.15 -0.04 7.69 7.50 1iyqA1 ARG 204 H -0.01 0.61 -0.25 -0.55 8.46 8.25 1iyqA1 ARG 204 HA 0.02 0.06 0.35 -0.75 4.34 4.01 1iyqA1 ARG 204 HB2 0.01 0.07 -0.23 -0.04 1.90 1.71 1iyqA1 ARG 204 HB3 -0.00 0.05 -0.02 -0.04 1.80 1.78 1iyqA1 ARG 204 HG2 0.04 -0.05 -0.07 -0.04 1.67 1.56 1iyqA1 ARG 204 HG3 0.03 0.24 -0.01 -0.04 1.67 1.89 1iyqA1 ARG 204 HD2 0.04 -0.01 -0.37 -0.04 3.22 2.83 1iyqA1 ARG 204 HD3 0.02 0.11 -0.14 -0.04 3.22 3.17 1iyqA1 ALA 205 H -0.05 0.62 -0.20 -0.55 8.40 8.22 1iyqA1 ALA 205 HA -0.05 0.02 0.38 -0.75 4.34 3.94 1iyqA1 ALA 205 HB3 -0.08 0.02 0.09 -0.04 1.41 1.40 1iyqA1 GLN 206 H -0.18 0.47 -0.25 -0.55 8.47 7.98 1iyqA1 GLN 206 HA -0.43 -0.02 0.42 -0.75 4.36 3.58 1iyqA1 GLN 206 HB2 -0.34 0.00 0.11 -0.04 2.15 1.88 1iyqA1 GLN 206 HB3 -0.37 0.17 0.22 -0.04 2.02 2.00 1iyqA1 GLN 206 HG2 -0.72 -0.06 -0.04 -0.04 2.40 1.54 1iyqA1 GLN 206 HG3 -1.92 -0.02 -0.25 -0.04 2.39 0.16 1iyqA1 GLN 206 HE21 -0.25 -0.01 -0.03 -0.04 6.97 6.64 1iyqA1 GLN 206 HE22 -0.29 -0.01 -0.03 -0.04 7.69 7.31 1iyqA1 LEU 207 H -0.16 0.70 -0.04 -0.55 8.37 8.32 1iyqA1 LEU 207 HA 0.19 -0.07 0.32 -0.75 4.35 4.04 1iyqA1 LEU 207 HB2 0.09 -0.05 0.03 -0.04 1.64 1.68 1iyqA1 LEU 207 HB3 0.06 0.26 0.15 -0.04 1.64 2.07 1iyqA1 LEU 207 HG 0.16 -0.01 -0.29 -0.04 1.64 1.46 1iyqA1 LEU 207 HD13 0.29 -0.04 -0.03 -0.04 0.93 1.11 1iyqA1 LEU 207 HD23 0.12 0.02 -0.17 -0.04 0.89 0.82 1iyqA1 VAL 208 H 0.00 0.65 -0.11 -0.55 8.24 8.23 1iyqA1 VAL 208 HA 0.16 -0.05 0.34 -0.75 4.13 3.81 1iyqA1 VAL 208 HB -0.02 0.15 0.17 -0.04 2.12 2.37 1iyqA1 VAL 208 HG13 -0.05 -0.02 -0.18 -0.04 0.97 0.68 1iyqA1 VAL 208 HG23 0.17 0.03 0.07 -0.04 0.95 1.18 1iyqA1 THR 209 H -0.12 0.63 -0.17 -0.55 8.28 8.07 1iyqA1 THR 209 HA -0.06 -0.01 0.38 -0.75 4.39 3.94 1iyqA1 THR 209 HB -0.33 0.11 0.16 -0.04 4.32 4.22 1iyqA1 THR 209 HG23 -0.07 -0.03 -0.05 -0.04 1.22 1.02 1iyqA1 TRP 210 H -0.00 0.58 -0.18 -0.55 7.97 7.82 1iyqA1 TRP 210 HA 0.02 -0.02 0.40 -0.75 4.62 4.27 1iyqA1 TRP 210 HB2 0.04 0.23 0.18 -0.04 3.23 3.63 1iyqA1 TRP 210 HB3 0.04 -0.11 -0.04 -0.04 3.23 3.07 1iyqA1 TRP 210 HD1 0.02 0.02 -0.03 -0.04 7.22 7.19 1iyqA1 TRP 210 HE1 0.02 -0.04 -0.04 -0.04 10.20 10.10 1iyqA1 TRP 210 HE3 0.03 0.03 -0.09 -0.04 7.59 7.52 1iyqA1 TRP 210 HZ2 0.00 -0.02 0.02 -0.04 7.44 7.40 1iyqA1 TRP 210 HZ3 0.01 -0.01 -0.13 -0.04 7.13 6.97 1iyqA1 TRP 210 HH2 -0.00 -0.04 -0.05 -0.04 7.19 7.06 1iyqA1 LEU 211 H 0.24 0.58 -0.03 -0.55 8.37 8.61 1iyqA1 LEU 211 HA 0.15 0.04 0.36 -0.75 4.35 4.15 1iyqA1 LEU 211 HB2 0.20 0.14 0.12 -0.04 1.64 2.06 1iyqA1 LEU 211 HB3 0.17 -0.17 -0.21 -0.04 1.64 1.38 1iyqA1 LEU 211 HG 0.21 0.12 -0.04 -0.04 1.64 1.90 1iyqA1 LEU 211 HD13 0.15 -0.01 -0.15 -0.04 0.93 0.88 1iyqA1 LEU 211 HD23 0.13 -0.03 -0.18 -0.04 0.89 0.77 1iyqA1 LYS 212 H 0.11 0.68 -0.04 -0.55 8.42 8.62 1iyqA1 LYS 212 HA 0.12 0.17 0.66 -0.75 4.32 4.51 1iyqA1 LYS 212 HB2 -0.00 0.09 0.10 -0.04 1.87 2.01 1iyqA1 LYS 212 HB3 -0.01 -0.04 0.07 -0.04 1.79 1.77 1iyqA1 LYS 212 HG2 -0.01 -0.07 -0.18 -0.04 1.46 1.17 1iyqA1 LYS 212 HG3 -0.02 0.18 0.02 -0.04 1.46 1.60 1iyqA1 LYS 212 HD2 -0.21 -0.01 -0.07 -0.04 1.69 1.36 1iyqA1 LYS 212 HD3 -0.22 -0.02 -0.04 -0.04 1.68 1.35 1iyqA1 LYS 212 HE2 -1.29 -0.03 -0.12 -0.04 2.99 1.52 1iyqA1 LYS 212 HE3 -0.79 -0.01 -0.10 -0.04 2.99 2.05 1iyqA1 GLY 213 H 0.10 0.33 -0.42 -0.55 8.43 7.90 1iyqA1 GLY 213 HA2 0.03 0.05 0.55 -0.51 4.01 4.13 1iyqA1 GLY 213 HA3 0.07 -0.07 0.35 -0.51 4.01 3.86 1iyqA1 ASN 214 H 0.06 0.37 -0.26 -0.55 8.53 8.15 1iyqA1 ASN 214 HA -0.07 -0.11 0.57 -0.75 4.76 4.39 1iyqA1 ASN 214 HB2 0.04 0.16 0.31 -0.04 2.88 3.35 1iyqA1 ASN 214 HB3 0.04 -0.01 0.25 -0.04 2.79 3.02 1iyqA1 ASN 214 HD21 0.03 -0.22 -0.10 -0.04 7.03 6.70 1iyqA1 ASN 214 HD22 0.04 0.09 -0.11 -0.04 7.74 7.72 1iyqA1 THR 215 H -0.21 0.54 0.44 -0.55 8.28 8.50 1iyqA1 THR 215 HA -0.06 0.26 0.97 -0.75 4.39 4.81 1iyqA1 THR 215 HB -0.07 -0.08 0.20 -0.04 4.32 4.34 1iyqA1 THR 215 HG23 -0.31 0.03 0.08 -0.04 1.22 0.98 1iyqA1 THR 216 H -0.03 0.13 0.03 -0.55 8.28 7.86 1iyqA1 THR 216 HA 0.02 0.24 0.83 -0.75 4.39 4.73 1iyqA1 THR 216 HB 0.03 -0.02 0.10 -0.04 4.32 4.39 1iyqA1 THR 216 HG23 0.08 0.05 -0.09 -0.04 1.22 1.21 1iyqA1 GLY 217 H 0.02 0.28 -0.24 -0.55 8.43 7.93 1iyqA1 GLY 217 HA2 0.03 0.15 0.71 -0.51 4.01 4.38 1iyqA1 GLY 217 HA3 0.03 0.04 0.22 -0.51 4.01 3.80 1iyqA1 SER 218 H 0.02 0.23 -0.38 -0.55 8.46 7.77 1iyqA1 SER 218 HA 0.02 0.11 0.20 -0.75 4.49 4.07 1iyqA1 SER 218 HB2 0.02 0.10 0.05 -0.04 3.95 4.08 1iyqA1 SER 218 HB3 0.02 -0.04 -0.00 -0.04 3.93 3.87 1iyqA1 ALA 219 H 0.01 0.08 -0.31 -0.55 8.40 7.63 1iyqA1 ALA 219 HA 0.00 0.25 0.65 -0.75 4.34 4.49 1iyqA1 ALA 219 HB3 0.00 -0.01 0.00 -0.04 1.41 1.37 1iyqA1 SER 220 H 0.02 0.30 -0.45 -0.55 8.46 7.78 1iyqA1 SER 220 HA 0.00 0.22 0.60 -0.75 4.49 4.56 1iyqA1 SER 220 HB2 0.03 0.04 0.14 -0.04 3.95 4.11 1iyqA1 SER 220 HB3 0.02 -0.03 0.10 -0.04 3.93 3.99 1iyqA1 ILE 221 H 0.02 0.10 -0.03 -0.55 8.25 7.79 1iyqA1 ILE 221 HA 0.00 0.11 0.12 -0.75 4.18 3.66 1iyqA1 ILE 221 HB 0.02 -0.05 -0.07 -0.04 1.89 1.76 1iyqA1 ILE 221 HG12 -0.01 0.06 -0.13 -0.04 1.49 1.37 1iyqA1 ILE 221 HG13 0.01 -0.08 -0.08 -0.04 1.21 1.03 1iyqA1 ILE 221 HG23 0.02 0.03 -0.35 -0.04 0.93 0.59 1iyqA1 ILE 221 HD13 -0.01 0.00 -0.27 -0.04 0.88 0.56 1iyqA1 ARG 222 H 0.03 0.09 -0.32 -0.55 8.46 7.72 1iyqA1 ARG 222 HA 0.06 0.04 0.18 -0.75 4.34 3.87 1iyqA1 ARG 222 HB2 0.03 0.11 -0.12 -0.04 1.90 1.89 1iyqA1 ARG 222 HB3 0.04 0.06 -0.11 -0.04 1.80 1.76 1iyqA1 ARG 222 HG2 0.08 0.08 -0.09 -0.04 1.67 1.69 1iyqA1 ARG 222 HG3 0.06 -0.14 -0.14 -0.04 1.67 1.41 1iyqA1 ARG 222 HD2 0.04 -0.12 -0.50 -0.04 3.22 2.59 1iyqA1 ARG 222 HD3 0.05 0.06 -0.15 -0.04 3.22 3.13 1iyqA1 ALA 223 H 0.01 0.26 -0.67 -0.55 8.40 7.45 1iyqA1 ALA 223 HA -0.00 0.06 0.41 -0.75 4.34 4.05 1iyqA1 ALA 223 HB3 -0.01 0.06 0.02 -0.04 1.41 1.45 1iyqA1 GLY 224 H -0.00 0.72 -0.45 -0.55 8.43 8.15 1iyqA1 GLY 224 HA2 -0.03 0.12 0.79 -0.51 4.01 4.38 1iyqA1 GLY 224 HA3 -0.02 0.02 0.31 -0.51 4.01 3.81 1iyqA1 LEU 225 H -0.02 0.41 -0.25 -0.55 8.37 7.96 1iyqA1 LEU 225 HA -0.14 0.18 0.83 -0.75 4.35 4.47 1iyqA1 LEU 225 HB2 0.06 0.09 -0.13 -0.04 1.64 1.63 1iyqA1 LEU 225 HB3 0.09 -0.03 -0.01 -0.04 1.64 1.65 1iyqA1 LEU 225 HG 0.05 0.07 -0.35 -0.04 1.64 1.37 1iyqA1 LEU 225 HD13 0.16 -0.04 -0.26 -0.04 0.93 0.75 1iyqA1 LEU 225 HD23 0.13 0.03 -0.28 -0.04 0.89 0.73 1iyqA1 PRO 226 HA -0.32 0.03 0.48 -0.51 4.44 4.12 1iyqA1 PRO 226 HB2 -1.45 -0.07 0.06 -0.04 2.28 0.78 1iyqA1 PRO 226 HB3 -0.64 0.03 0.09 -0.04 2.02 1.46 1iyqA1 PRO 226 HG2 -2.68 0.02 0.06 -0.04 2.03 -0.61 1iyqA1 PRO 226 HG3 -0.84 0.08 0.06 -0.04 2.03 1.29 1iyqA1 PRO 226 HD2 -1.32 0.05 0.11 -0.04 3.68 2.48 1iyqA1 PRO 226 HD3 -0.75 0.19 0.16 -0.04 3.65 3.21 1iyqA1 LYS 227 H -0.12 0.11 0.19 -0.55 8.42 8.05 1iyqA1 LYS 227 HA -0.00 0.20 0.35 -0.75 4.32 4.12 1iyqA1 LYS 227 HB2 -0.02 -0.07 0.06 -0.04 1.87 1.80 1iyqA1 LYS 227 HB3 0.00 0.02 0.09 -0.04 1.79 1.85 1iyqA1 LYS 227 HG2 -0.02 0.11 0.07 -0.04 1.46 1.58 1iyqA1 LYS 227 HG3 -0.05 -0.03 0.12 -0.04 1.46 1.46 1iyqA1 LYS 227 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.61 1iyqA1 LYS 227 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 1iyqA1 LYS 227 HE2 -0.01 0.05 0.01 -0.04 2.99 2.99 1iyqA1 LYS 227 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.94 1iyqA1 SER 228 H -0.05 -0.04 -0.47 -0.55 8.46 7.35 1iyqA1 SER 228 HA 0.10 0.16 0.55 -0.75 4.49 4.54 1iyqA1 SER 228 HB2 0.14 0.01 0.11 -0.04 3.95 4.17 1iyqA1 SER 228 HB3 0.05 -0.04 0.03 -0.04 3.93 3.93 1iyqA1 TRP 229 H 0.23 0.51 -0.35 -0.55 7.97 7.81 1iyqA1 TRP 229 HA 0.09 0.12 0.76 -0.75 4.62 4.83 1iyqA1 TRP 229 HB2 0.06 0.22 0.01 -0.04 3.23 3.47 1iyqA1 TRP 229 HB3 0.09 0.02 -0.17 -0.04 3.23 3.12 1iyqA1 TRP 229 HD1 0.06 0.10 -0.35 -0.04 7.22 6.99 1iyqA1 TRP 229 HE1 0.07 -0.01 0.05 -0.04 10.20 10.27 1iyqA1 TRP 229 HE3 0.02 0.04 -0.09 -0.04 7.59 7.52 1iyqA1 TRP 229 HZ2 0.03 0.03 0.02 -0.04 7.44 7.48 1iyqA1 TRP 229 HZ3 -0.00 0.05 -0.02 -0.04 7.13 7.12 1iyqA1 TRP 229 HH2 0.03 0.03 0.04 -0.04 7.19 7.25 1iyqA1 VAL 230 H 0.24 0.39 0.22 -0.55 8.24 8.53 1iyqA1 VAL 230 HA 0.18 0.12 0.64 -0.75 4.13 4.31 1iyqA1 VAL 230 HB 0.24 0.00 0.21 -0.04 2.12 2.53 1iyqA1 VAL 230 HG13 -0.14 -0.01 -0.14 -0.04 0.97 0.64 1iyqA1 VAL 230 HG23 0.01 0.01 0.03 -0.04 0.95 0.96 1iyqA1 VAL 231 H 0.21 0.29 0.22 -0.55 8.24 8.41 1iyqA1 VAL 231 HA 0.41 0.28 1.04 -0.75 4.13 5.11 1iyqA1 VAL 231 HB 0.16 0.02 -0.02 -0.04 2.12 2.23 1iyqA1 VAL 231 HG13 0.11 -0.03 -0.30 -0.04 0.97 0.70 1iyqA1 VAL 231 HG23 0.20 0.01 -0.41 -0.04 0.95 0.71 1iyqA1 GLY 232 H 0.36 0.52 0.30 -0.55 8.43 9.05 1iyqA1 GLY 232 HA2 0.18 0.37 0.49 -0.51 4.01 4.55 1iyqA1 GLY 232 HA3 0.31 -0.04 0.11 -0.51 4.01 3.88 1iyqA1 ASP 233 H 0.11 0.59 0.24 -0.55 8.40 8.79 1iyqA1 ASP 233 HA 0.08 0.20 0.98 -0.75 4.63 5.14 1iyqA1 ASP 233 HB2 0.05 0.03 0.01 -0.04 2.71 2.75 1iyqA1 ASP 233 HB3 0.07 -0.02 -0.31 -0.04 2.70 2.40 1iyqA1 LYS 234 H 0.07 0.59 0.33 -0.55 8.42 8.85 1iyqA1 LYS 234 HA 0.06 0.18 0.94 -0.75 4.32 4.74 1iyqA1 LYS 234 HB2 0.08 0.01 0.00 -0.04 1.87 1.92 1iyqA1 LYS 234 HB3 0.09 -0.04 0.21 -0.04 1.79 2.01 1iyqA1 LYS 234 HG2 0.08 -0.15 0.04 -0.04 1.46 1.40 1iyqA1 LYS 234 HG3 0.08 0.20 -0.22 -0.04 1.46 1.47 1iyqA1 LYS 234 HD2 0.05 0.09 0.25 -0.04 1.69 2.04 1iyqA1 LYS 234 HD3 0.05 -0.11 0.11 -0.04 1.68 1.69 1iyqA1 LYS 234 HE2 0.05 0.15 0.26 -0.04 2.99 3.40 1iyqA1 LYS 234 HE3 0.06 0.06 0.08 -0.04 2.99 3.15 1iyqA1 THR 235 H 0.05 0.12 0.06 -0.55 8.28 7.96 1iyqA1 THR 235 HA 0.07 0.13 0.66 -0.75 4.39 4.50 1iyqA1 THR 235 HB 0.04 0.00 0.16 -0.04 4.32 4.48 1iyqA1 THR 235 HG23 0.04 0.04 -0.05 -0.04 1.22 1.20 1iyqA1 GLY 236 H 0.05 0.50 0.28 -0.55 8.43 8.71 1iyqA1 GLY 236 HA2 0.03 -0.05 0.59 -0.51 4.01 4.07 1iyqA1 GLY 236 HA3 0.03 0.07 0.32 -0.51 4.01 3.92 1iyqA1 SER 237 H 0.00 0.13 0.25 -0.55 8.46 8.29 1iyqA1 SER 237 HA 0.02 0.41 0.94 -0.75 4.49 5.11 1iyqA1 SER 237 HB2 -0.04 -0.07 0.11 -0.04 3.95 3.91 1iyqA1 SER 237 HB3 -0.01 0.08 0.10 -0.04 3.93 4.05 1iyqA1 GLY 238 H 0.01 0.57 0.26 -0.55 8.43 8.73 1iyqA1 GLY 238 HA2 -0.00 0.06 0.72 -0.51 4.01 4.28 1iyqA1 GLY 238 HA3 0.01 0.01 0.36 -0.51 4.01 3.87 1iyqA1 ASP 240 H 0.03 0.49 0.23 -0.55 8.40 8.60 1iyqA1 ASP 240 HA -0.05 0.02 0.59 -0.75 4.63 4.44 1iyqA1 ASP 240 HB2 0.07 0.49 0.31 -0.04 2.71 3.54 1iyqA1 ASP 240 HB3 -0.21 -0.02 0.24 -0.04 2.70 2.67 1iyqA1 TYR 241 H -0.28 0.62 0.38 -0.55 8.29 8.46 1iyqA1 TYR 241 HA -0.04 0.09 0.21 -0.75 4.56 4.07 1iyqA1 TYR 241 HB2 -0.05 0.31 0.02 -0.04 3.06 3.29 1iyqA1 TYR 241 HB3 -0.07 0.08 0.27 -0.04 2.98 3.22 1iyqA1 TYR 241 HD2 -0.04 0.16 -0.43 -0.04 7.15 6.79 1iyqA1 TYR 241 HE2 -0.03 -0.02 0.02 -0.04 6.85 6.78 1iyqA1 GLY 242 H -0.02 0.13 -0.07 -0.55 8.43 7.92 1iyqA1 GLY 242 HA2 0.03 0.04 0.00 -0.51 4.01 3.57 1iyqA1 GLY 242 HA3 0.04 0.02 0.05 -0.51 4.01 3.61 1iyqA1 THR 243 H 0.04 0.31 -0.71 -0.55 8.28 7.37 1iyqA1 THR 243 HA -0.01 0.26 0.74 -0.75 4.39 4.63 1iyqA1 THR 243 HB 0.02 -0.22 -0.01 -0.04 4.32 4.07 1iyqA1 THR 243 HG23 -0.01 -0.03 -0.21 -0.04 1.22 0.93 1iyqA1 THR 244 H 0.16 0.90 0.46 -0.55 8.28 9.25 1iyqA1 THR 244 HA 0.09 0.18 1.06 -0.75 4.39 4.96 1iyqA1 THR 244 HB 0.31 0.04 0.12 -0.04 4.32 4.75 1iyqA1 THR 244 HG23 0.08 -0.03 -0.24 -0.04 1.22 0.99 1iyqA1 ASN 245 H 0.07 0.62 0.36 -0.55 8.53 9.03 1iyqA1 ASN 245 HA 0.20 0.42 1.29 -0.75 4.76 5.91 1iyqA1 ASN 245 HB2 0.07 -0.10 -0.05 -0.04 2.88 2.76 1iyqA1 ASN 245 HB3 0.36 -0.02 0.04 -0.04 2.79 3.13 1iyqA1 ASN 245 HD21 -0.29 0.32 -0.15 -0.04 7.03 6.86 1iyqA1 ASN 245 HD22 -0.25 0.12 -0.20 -0.04 7.74 7.38 1iyqA1 ASP 246 H 0.19 0.55 0.31 -0.55 8.40 8.90 1iyqA1 ASP 246 HA 0.09 0.14 0.59 -0.75 4.63 4.69 1iyqA1 ASP 246 HB2 0.05 0.05 -0.14 -0.04 2.71 2.63 1iyqA1 ASP 246 HB3 0.04 -0.00 0.01 -0.04 2.70 2.70 1iyqA1 ILE 247 H 0.06 0.44 0.26 -0.55 8.25 8.46 1iyqA1 ILE 247 HA -0.04 0.23 1.04 -0.75 4.18 4.66 1iyqA1 ILE 247 HB -0.01 0.04 0.05 -0.04 1.89 1.94 1iyqA1 ILE 247 HG12 0.10 0.19 0.21 -0.04 1.49 1.95 1iyqA1 ILE 247 HG13 0.06 -0.07 0.10 -0.04 1.21 1.25 1iyqA1 ILE 247 HG23 0.05 -0.03 -0.16 -0.04 0.93 0.74 1iyqA1 ILE 247 HD13 0.10 -0.01 -0.01 -0.04 0.88 0.92 1iyqA1 ALA 248 H -0.05 0.78 0.40 -0.55 8.40 8.98 1iyqA1 ALA 248 HA 0.01 0.23 1.04 -0.75 4.34 4.87 1iyqA1 ALA 248 HB3 0.01 -0.01 -0.12 -0.04 1.41 1.24 1iyqA1 VAL 249 H -0.04 0.63 0.39 -0.55 8.24 8.67 1iyqA1 VAL 249 HA -0.33 0.18 1.04 -0.75 4.13 4.27 1iyqA1 VAL 249 HB -0.25 -0.02 0.13 -0.04 2.12 1.94 1iyqA1 VAL 249 HG13 -0.92 0.01 -0.11 -0.04 0.97 -0.09 1iyqA1 VAL 249 HG23 -0.12 -0.02 -0.18 -0.04 0.95 0.59 1iyqA1 ILE 250 H -0.50 0.87 0.44 -0.55 8.25 8.51 1iyqA1 ILE 250 HA -0.11 0.31 1.15 -0.75 4.18 4.77 1iyqA1 ILE 250 HB -0.21 -0.07 0.09 -0.04 1.89 1.67 1iyqA1 ILE 250 HG12 0.08 0.06 -0.21 -0.04 1.49 1.38 1iyqA1 ILE 250 HG13 -0.08 -0.13 -0.54 -0.04 1.21 0.42 1iyqA1 ILE 250 HG23 0.04 0.01 -0.27 -0.04 0.93 0.67 1iyqA1 ILE 250 HD13 0.00 -0.01 -0.20 -0.04 0.88 0.63 1iyqA1 TRP 251 H 0.29 0.85 0.26 -0.55 7.97 8.82 1iyqA1 TRP 251 HA -0.17 0.16 0.90 -0.75 4.62 4.76 1iyqA1 TRP 251 HB2 -0.06 -0.06 0.25 -0.04 3.23 3.32 1iyqA1 TRP 251 HB3 -0.10 0.08 0.09 -0.04 3.23 3.25 1iyqA1 TRP 251 HD1 -0.06 0.03 -0.00 -0.04 7.22 7.15 1iyqA1 TRP 251 HE1 -0.04 0.01 -0.05 -0.04 10.20 10.09 1iyqA1 TRP 251 HE3 -0.01 0.32 -0.30 -0.04 7.59 7.56 1iyqA1 TRP 251 HZ2 -0.02 0.05 -0.08 -0.04 7.44 7.35 1iyqA1 TRP 251 HZ3 0.01 -0.12 -0.11 -0.04 7.13 6.87 1iyqA1 TRP 251 HH2 0.00 -0.04 -0.04 -0.04 7.19 7.07 1iyqA1 PRO 252 HA -2.25 0.02 0.49 -0.51 4.44 2.19 1iyqA1 PRO 252 HB2 -0.46 -0.10 0.00 -0.04 2.28 1.68 1iyqA1 PRO 252 HB3 -1.98 -0.01 0.08 -0.04 2.02 0.06 1iyqA1 PRO 252 HG2 -0.47 0.08 -0.04 -0.04 2.03 1.56 1iyqA1 PRO 252 HG3 -0.92 -0.00 -0.08 -0.04 2.03 0.99 1iyqA1 PRO 252 HD2 -0.26 0.41 -0.07 -0.04 3.68 3.72 1iyqA1 PRO 252 HD3 -0.38 0.25 -0.10 -0.04 3.65 3.38 1iyqA1 GLU 254 H -0.43 0.08 0.13 -0.55 8.60 7.84 1iyqA1 GLU 254 HA 0.02 0.16 0.37 -0.75 4.29 4.09 1iyqA1 GLU 254 HB2 0.39 0.01 0.10 -0.04 2.09 2.55 1iyqA1 GLU 254 HB3 0.27 -0.07 0.08 -0.04 1.99 2.23 1iyqA1 GLU 254 HG2 0.15 -0.04 -0.03 -0.04 2.34 2.39 1iyqA1 GLU 254 HG3 0.09 0.02 -0.14 -0.04 2.34 2.27 1iyqA1 ASN 255 H 0.11 0.00 -0.15 -0.55 8.53 7.95 1iyqA1 ASN 255 HA -0.05 0.27 0.82 -0.75 4.76 5.04 1iyqA1 ASN 255 HB2 -0.06 -0.03 0.05 -0.04 2.88 2.79 1iyqA1 ASN 255 HB3 -0.11 0.01 0.17 -0.04 2.79 2.81 1iyqA1 ASN 255 HD21 0.02 -0.02 -0.06 -0.04 7.03 6.92 1iyqA1 ASN 255 HD22 -0.02 0.01 0.02 -0.04 7.74 7.71 1iyqA1 HIS 256 H -0.02 0.32 -0.22 -0.55 8.41 7.95 1iyqA1 HIS 256 HA -0.03 0.15 0.80 -0.75 4.63 4.80 1iyqA1 HIS 256 HB2 -0.16 -0.03 -0.02 -0.04 3.26 3.01 1iyqA1 HIS 256 HB3 -0.02 0.01 0.09 -0.04 3.20 3.23 1iyqA1 HIS 256 HD2 0.04 -0.01 0.04 -0.04 6.97 7.00 1iyqA1 HIS 256 HE1 0.08 0.01 -0.08 -0.04 7.75 7.71 1iyqA1 ALA 257 H 0.06 0.03 0.13 -0.55 8.40 8.07 1iyqA1 ALA 257 HA -0.01 0.10 0.37 -0.75 4.34 4.05 1iyqA1 ALA 257 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.36 1iyqA1 PRO 258 HA -0.36 0.31 0.73 -0.51 4.44 4.60 1iyqA1 PRO 258 HB2 -0.32 -0.08 0.01 -0.04 2.28 1.85 1iyqA1 PRO 258 HB3 -0.83 0.09 0.10 -0.04 2.02 1.34 1iyqA1 PRO 258 HG2 -0.05 0.04 0.07 -0.04 2.03 2.05 1iyqA1 PRO 258 HG3 -0.04 0.08 0.09 -0.04 2.03 2.12 1iyqA1 PRO 258 HD2 -0.07 0.05 0.18 -0.04 3.68 3.79 1iyqA1 PRO 258 HD3 -0.01 0.10 0.22 -0.04 3.65 3.93 1iyqA1 LEU 259 H -0.44 0.73 0.46 -0.55 8.37 8.57 1iyqA1 LEU 259 HA -0.27 0.19 1.08 -0.75 4.35 4.59 1iyqA1 LEU 259 HB2 -0.29 -0.05 0.09 -0.04 1.64 1.36 1iyqA1 LEU 259 HB3 -0.32 -0.01 -0.03 -0.04 1.64 1.24 1iyqA1 LEU 259 HG -0.35 0.10 -0.20 -0.04 1.64 1.14 1iyqA1 LEU 259 HD13 -0.42 -0.01 -0.08 -0.04 0.93 0.38 1iyqA1 LEU 259 HD23 -0.52 -0.01 -0.03 -0.04 0.89 0.30 1iyqA1 VAL 260 H -0.20 0.60 0.37 -0.55 8.24 8.46 1iyqA1 VAL 260 HA -0.21 0.23 1.14 -0.75 4.13 4.54 1iyqA1 VAL 260 HB -0.13 -0.06 0.22 -0.04 2.12 2.10 1iyqA1 VAL 260 HG13 -0.10 0.04 -0.04 -0.04 0.97 0.82 1iyqA1 VAL 260 HG23 -0.18 -0.01 -0.07 -0.04 0.95 0.65 1iyqA1 LEU 261 H -0.13 0.65 0.30 -0.55 8.37 8.64 1iyqA1 LEU 261 HA -0.11 0.35 1.29 -0.75 4.35 5.12 1iyqA1 LEU 261 HB2 -0.11 -0.01 -0.19 -0.04 1.64 1.30 1iyqA1 LEU 261 HB3 -0.08 -0.02 -0.01 -0.04 1.64 1.48 1iyqA1 LEU 261 HG -0.07 -0.05 -0.50 -0.04 1.64 0.98 1iyqA1 LEU 261 HD13 -0.08 0.03 -0.14 -0.04 0.93 0.70 1iyqA1 LEU 261 HD23 -0.04 -0.00 -0.18 -0.04 0.89 0.64 1iyqA1 VAL 262 H -0.13 0.68 0.39 -0.55 8.24 8.63 1iyqA1 VAL 262 HA -0.17 0.15 1.13 -0.75 4.13 4.49 1iyqA1 VAL 262 HB -0.25 0.02 0.22 -0.04 2.12 2.07 1iyqA1 VAL 262 HG13 -0.83 -0.02 -0.19 -0.04 0.97 -0.11 1iyqA1 VAL 262 HG23 -0.16 -0.03 -0.12 -0.04 0.95 0.60 1iyqA1 THR 263 H -0.13 0.78 0.34 -0.55 8.28 8.72 1iyqA1 THR 263 HA -0.13 0.30 1.13 -0.75 4.39 4.93 1iyqA1 THR 263 HB -0.02 0.02 0.04 -0.04 4.32 4.32 1iyqA1 THR 263 HG23 -0.06 -0.01 -0.22 -0.04 1.22 0.88 1iyqA1 TYR 264 H -0.17 0.66 0.32 -0.55 8.29 8.56 1iyqA1 TYR 264 HA -0.04 0.12 0.95 -0.75 4.56 4.84 1iyqA1 TYR 264 HB2 -0.86 -0.01 0.09 -0.04 3.06 2.24 1iyqA1 TYR 264 HB3 -0.34 0.04 -0.08 -0.04 2.98 2.56 1iyqA1 TYR 264 HD2 -0.14 0.06 -0.18 -0.04 7.15 6.85 1iyqA1 TYR 264 HE2 0.03 -0.04 -0.29 -0.04 6.85 6.51 1iyqA1 PHE 265 H 0.22 0.34 0.23 -0.55 8.34 8.58 1iyqA1 PHE 265 HA 0.16 0.29 0.95 -0.75 4.62 5.26 1iyqA1 PHE 265 HB2 0.05 -0.03 -0.14 -0.04 3.15 2.98 1iyqA1 PHE 265 HB3 0.06 0.05 0.16 -0.04 3.06 3.29 1iyqA1 PHE 265 HD2 0.07 -0.05 -0.13 -0.04 7.28 7.13 1iyqA1 PHE 265 HE2 0.05 -0.03 -0.15 -0.04 7.38 7.21 1iyqA1 PHE 265 HZ 0.04 0.19 -0.16 -0.04 7.32 7.35 1iyqA1 THR 266 H -0.41 0.45 0.33 -0.55 8.28 8.09 1iyqA1 THR 266 HA -0.26 0.25 0.82 -0.75 4.39 4.45 1iyqA1 THR 266 HB 0.04 -0.11 -0.19 -0.04 4.32 4.02 1iyqA1 THR 266 HG23 -0.10 0.00 -0.10 -0.04 1.22 0.98 1iyqA1 GLN 267 H -0.10 0.74 0.23 -0.55 8.47 8.80 1iyqA1 GLN 267 HA -0.15 0.16 1.08 -0.75 4.36 4.69 1iyqA1 GLN 267 HB2 -0.01 -0.02 -0.13 -0.04 2.15 1.95 1iyqA1 GLN 267 HB3 0.00 -0.02 0.15 -0.04 2.02 2.11 1iyqA1 GLN 267 HG2 -0.12 0.09 -0.14 -0.04 2.40 2.20 1iyqA1 GLN 267 HG3 -0.45 -0.10 -0.48 -0.04 2.39 1.32 1iyqA1 GLN 267 HE21 0.17 0.49 0.04 -0.04 6.97 7.63 1iyqA1 GLN 267 HE22 0.10 0.31 0.05 -0.04 7.69 8.11 1iyqA1 PRO 268 HA 0.02 0.12 0.61 -0.51 4.44 4.68 1iyqA1 PRO 268 HB2 0.03 -0.02 0.03 -0.04 2.28 2.27 1iyqA1 PRO 268 HB3 0.00 0.02 0.10 -0.04 2.02 2.10 1iyqA1 PRO 268 HG2 0.03 -0.07 0.16 -0.04 2.03 2.12 1iyqA1 PRO 268 HG3 0.02 0.08 0.11 -0.04 2.03 2.21 1iyqA1 PRO 268 HD2 0.01 0.21 0.35 -0.04 3.68 4.22 1iyqA1 PRO 268 HD3 -0.01 0.14 0.23 -0.04 3.65 3.97 1iyqA1 GLU 269 H 0.06 0.17 -0.02 -0.55 8.60 8.27 1iyqA1 GLU 269 HA 0.07 0.14 0.80 -0.75 4.29 4.54 1iyqA1 GLU 269 HB2 -0.01 -0.06 0.02 -0.04 2.09 2.00 1iyqA1 GLU 269 HB3 0.02 0.07 0.07 -0.04 1.99 2.10 1iyqA1 GLU 269 HG2 0.00 -0.14 0.07 -0.04 2.34 2.23 1iyqA1 GLU 269 HG3 0.00 0.04 -0.03 -0.04 2.34 2.32 1iyqA1 GLN 270 H -0.09 0.21 0.21 -0.55 8.47 8.26 1iyqA1 GLN 270 HA -1.84 0.13 0.38 -0.75 4.36 2.27 1iyqA1 GLN 270 HB2 -0.39 0.06 0.20 -0.04 2.15 1.97 1iyqA1 GLN 270 HB3 -0.27 -0.03 0.09 -0.04 2.02 1.78 1iyqA1 GLN 270 HG2 -0.42 -0.04 0.00 -0.04 2.40 1.91 1iyqA1 GLN 270 HG3 -0.84 0.06 0.12 -0.04 2.39 1.69 1iyqA1 GLN 270 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.91 1iyqA1 GLN 270 HE22 -0.01 0.03 0.04 -0.04 7.69 7.71 1iyqA1 LYS 271 H -0.14 0.05 -0.41 -0.55 8.42 7.37 1iyqA1 LYS 271 HA -0.13 0.25 1.15 -0.75 4.32 4.84 1iyqA1 LYS 271 HB2 -0.06 -0.01 0.07 -0.04 1.87 1.82 1iyqA1 LYS 271 HB3 -0.06 0.03 0.20 -0.04 1.79 1.91 1iyqA1 LYS 271 HG2 -0.11 0.06 -0.09 -0.04 1.46 1.29 1iyqA1 LYS 271 HG3 -0.11 -0.08 -0.10 -0.04 1.46 1.13 1iyqA1 LYS 271 HD2 -0.05 -0.00 0.01 -0.04 1.69 1.61 1iyqA1 LYS 271 HD3 -0.05 0.02 0.02 -0.04 1.68 1.63 1iyqA1 LYS 271 HE2 -0.06 0.01 -0.01 -0.04 2.99 2.89 1iyqA1 LYS 271 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.87 1iyqA1 ALA 272 H -0.07 0.43 -0.17 -0.55 8.40 8.04 1iyqA1 ALA 272 HA 0.00 0.00 0.47 -0.75 4.34 4.06 1iyqA1 ALA 272 HB3 0.03 0.00 -0.02 -0.04 1.41 1.38 1iyqA1 GLU 273 H 0.03 0.06 0.17 -0.55 8.60 8.32 1iyqA1 GLU 273 HA 0.01 0.06 0.50 -0.75 4.29 4.12 1iyqA1 GLU 273 HB2 0.02 -0.03 0.16 -0.04 2.09 2.20 1iyqA1 GLU 273 HB3 0.02 -0.02 0.15 -0.04 1.99 2.10 1iyqA1 GLU 273 HG2 0.05 -0.05 0.03 -0.04 2.34 2.32 1iyqA1 GLU 273 HG3 0.06 0.16 -0.42 -0.04 2.34 2.09 1iyqA1 ARG 274 H 0.03 0.05 0.17 -0.55 8.46 8.16 1iyqA1 ARG 274 HA 0.10 0.28 0.48 -0.75 4.34 4.45 1iyqA1 ARG 274 HB2 0.03 -0.05 0.12 -0.04 1.90 1.95 1iyqA1 ARG 274 HB3 0.06 -0.08 0.01 -0.04 1.80 1.74 1iyqA1 ARG 274 HG2 0.02 -0.05 0.06 -0.04 1.67 1.67 1iyqA1 ARG 274 HG3 0.05 0.20 -0.13 -0.04 1.67 1.75 1iyqA1 ARG 274 HD2 0.02 -0.13 0.06 -0.04 3.22 3.12 1iyqA1 ARG 274 HD3 0.00 -0.05 0.05 -0.04 3.22 3.19 1iyqA1 ARG 275 H 0.17 0.26 -0.01 -0.55 8.46 8.33 1iyqA1 ARG 275 HA 0.02 0.19 0.89 -0.75 4.34 4.68 1iyqA1 ARG 275 HB2 -0.02 0.07 0.13 -0.04 1.90 2.04 1iyqA1 ARG 275 HB3 -0.13 -0.13 0.12 -0.04 1.80 1.62 1iyqA1 ARG 275 HG2 0.20 0.16 -0.39 -0.04 1.67 1.61 1iyqA1 ARG 275 HG3 0.15 0.08 -0.07 -0.04 1.67 1.80 1iyqA1 ARG 275 HD2 0.04 0.16 -0.09 -0.04 3.22 3.30 1iyqA1 ARG 275 HD3 0.06 0.02 -0.10 -0.04 3.22 3.15 1iyqA1 ARG 276 H 0.02 0.24 -0.12 -0.55 8.46 8.05 1iyqA1 ARG 276 HA 0.01 0.07 0.36 -0.75 4.34 4.02 1iyqA1 ARG 276 HB2 0.01 0.01 0.03 -0.04 1.90 1.90 1iyqA1 ARG 276 HB3 0.00 0.22 -0.30 -0.04 1.80 1.68 1iyqA1 ARG 276 HG2 0.02 -0.04 -0.13 -0.04 1.67 1.49 1iyqA1 ARG 276 HG3 0.03 0.01 -0.01 -0.04 1.67 1.66 1iyqA1 ARG 276 HD2 0.02 0.05 0.01 -0.04 3.22 3.26 1iyqA1 ARG 276 HD3 0.03 -0.07 -0.03 -0.04 3.22 3.11 1iyqA1 ASP 277 H -0.03 0.08 -0.26 -0.55 8.40 7.65 1iyqA1 ASP 277 HA -0.04 0.17 0.32 -0.75 4.63 4.33 1iyqA1 ASP 277 HB2 -0.04 0.05 -0.01 -0.04 2.71 2.67 1iyqA1 ASP 277 HB3 -0.03 0.03 0.06 -0.04 2.70 2.72 1iyqA1 ILE 278 H -0.13 0.28 -0.43 -0.55 8.25 7.42 1iyqA1 ILE 278 HA -0.17 0.05 0.34 -0.75 4.18 3.63 1iyqA1 ILE 278 HB -0.47 0.18 0.08 -0.04 1.89 1.64 1iyqA1 ILE 278 HG12 -0.26 -0.10 0.03 -0.04 1.49 1.12 1iyqA1 ILE 278 HG13 -0.73 0.06 -0.01 -0.04 1.21 0.50 1iyqA1 ILE 278 HG23 -0.55 -0.01 -0.19 -0.04 0.93 0.15 1iyqA1 ILE 278 HD13 -0.20 0.01 -0.07 -0.04 0.88 0.58 1iyqA1 LEU 279 H -0.09 0.31 -0.23 -0.55 8.37 7.82 1iyqA1 LEU 279 HA -0.05 0.01 0.31 -0.75 4.35 3.86 1iyqA1 LEU 279 HB2 -0.01 0.14 0.08 -0.04 1.64 1.81 1iyqA1 LEU 279 HB3 0.00 -0.10 -0.07 -0.04 1.64 1.43 1iyqA1 LEU 279 HG 0.01 0.04 -0.04 -0.04 1.64 1.62 1iyqA1 LEU 279 HD13 0.07 -0.05 -0.35 -0.04 0.93 0.56 1iyqA1 LEU 279 HD23 0.07 0.07 -0.17 -0.04 0.89 0.82 1iyqA1 ALA 280 H -0.04 0.48 -0.25 -0.55 8.40 8.05 1iyqA1 ALA 280 HA -0.02 0.01 0.15 -0.75 4.34 3.73 1iyqA1 ALA 280 HB3 -0.03 0.10 -0.10 -0.04 1.41 1.33 1iyqA1 ALA 281 H -0.07 0.58 -0.23 -0.55 8.40 8.13 1iyqA1 ALA 281 HA -0.05 0.01 0.34 -0.75 4.34 3.89 1iyqA1 ALA 281 HB3 -0.08 0.03 0.06 -0.04 1.41 1.38 1iyqA1 ALA 282 H -0.08 0.62 -0.19 -0.55 8.40 8.20 1iyqA1 ALA 282 HA -0.08 -0.05 0.33 -0.75 4.34 3.79 1iyqA1 ALA 282 HB3 -0.07 0.02 0.05 -0.04 1.41 1.38 1iyqA1 ALA 283 H -0.03 0.66 -0.15 -0.55 8.40 8.33 1iyqA1 ALA 283 HA -0.01 -0.11 0.22 -0.75 4.34 3.69 1iyqA1 ALA 283 HB3 -0.00 0.01 -0.01 -0.04 1.41 1.37 1iyqA1 LYS 284 H -0.02 0.68 -0.11 -0.55 8.42 8.42 1iyqA1 LYS 284 HA 0.01 0.17 0.46 -0.75 4.32 4.20 1iyqA1 LYS 284 HB2 -0.03 0.05 0.15 -0.04 1.87 2.01 1iyqA1 LYS 284 HB3 -0.03 0.01 0.16 -0.04 1.79 1.89 1iyqA1 LYS 284 HG2 -0.01 -0.05 -0.18 -0.04 1.46 1.18 1iyqA1 LYS 284 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1iyqA1 LYS 284 HD2 -0.03 0.03 -0.03 -0.04 1.69 1.62 1iyqA1 LYS 284 HD3 -0.04 -0.03 -0.03 -0.04 1.68 1.54 1iyqA1 LYS 284 HE2 -0.03 -0.03 -0.06 -0.04 2.99 2.83 1iyqA1 LYS 284 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1iyqA1 ILE 285 H -0.02 0.67 -0.13 -0.55 8.25 8.22 1iyqA1 ILE 285 HA -0.01 -0.03 0.32 -0.75 4.18 3.70 1iyqA1 ILE 285 HB -0.03 0.17 0.21 -0.04 1.89 2.19 1iyqA1 ILE 285 HG12 -0.05 -0.08 -0.00 -0.04 1.49 1.31 1iyqA1 ILE 285 HG13 -0.05 0.33 0.07 -0.04 1.21 1.53 1iyqA1 ILE 285 HG23 -0.03 -0.05 -0.15 -0.04 0.93 0.66 1iyqA1 ILE 285 HD13 -0.08 -0.07 -0.22 -0.04 0.88 0.48 1iyqA1 VAL 286 H 0.02 0.58 -0.04 -0.55 8.24 8.25 1iyqA1 VAL 286 HA 0.10 0.03 0.45 -0.75 4.13 3.95 1iyqA1 VAL 286 HB 0.02 -0.08 -0.04 -0.04 2.12 1.97 1iyqA1 VAL 286 HG13 0.00 -0.02 -0.08 -0.04 0.97 0.84 1iyqA1 VAL 286 HG23 -0.01 0.08 -0.11 -0.04 0.95 0.87 1iyqA1 THR 287 H 0.09 0.63 -0.20 -0.55 8.28 8.25 1iyqA1 THR 287 HA 0.13 -0.09 0.26 -0.75 4.39 3.94 1iyqA1 THR 287 HB 0.24 -0.17 0.03 -0.04 4.32 4.38 1iyqA1 THR 287 HG23 0.07 0.04 -0.04 -0.04 1.22 1.25 1iyqA1 HIS 288 H 0.24 0.32 -0.52 -0.55 8.41 7.91 1iyqA1 HIS 288 HA 0.07 -0.08 0.34 -0.75 4.63 4.21 1iyqA1 HIS 288 HB2 0.03 0.17 0.12 -0.04 3.26 3.54 1iyqA1 HIS 288 HB3 0.04 0.06 0.10 -0.04 3.20 3.36 1iyqA1 HIS 288 HD2 -0.02 -0.02 -0.15 -0.04 6.97 6.73 1iyqA1 HIS 288 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.64 1iyqA1 GLY 289 H -0.38 0.13 0.20 -0.55 8.43 7.82 1iyqA1 GLY 289 HA2 -0.34 -0.05 0.33 -0.51 4.01 3.44 1iyqA1 GLY 289 HA3 -0.35 0.12 0.70 -0.51 4.01 3.97 1iyqA1 PHE 290 H 0.14 0.33 -0.04 -0.55 8.34 8.22 1iyqA1 PHE 290 HA -0.30 0.19 0.68 -0.75 4.62 4.43 1iyqA1 PHE 290 HB2 0.11 0.18 0.05 -0.04 3.15 3.46 1iyqA1 PHE 290 HB3 -0.20 -0.06 0.02 -0.04 3.06 2.77 1iyqA1 PHE 290 HD2 -0.05 0.10 -0.27 -0.04 7.28 7.02 1iyqA1 PHE 290 HE2 -0.01 0.05 -0.08 -0.04 7.38 7.30 1iyqA1 PHE 290 HZ -0.01 -0.10 -0.11 -0.04 7.32 7.06