============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 13 0.900 28.590 9.528 -17.414 -99.200 -91.000 TYR 41 0.840 26.086 13.562 -20.056 -99.200 -91.000 TYR 59 0.840 15.418 19.280 -23.532 -99.200 -91.000 TYR 78 0.840 16.811 19.206 -16.766 -99.200 -91.000 PHE 83 1.000 23.148 28.433 -24.055 -99.200 -91.000 TYR 93 0.840 16.516 35.340 -27.368 -99.200 -91.000 PHE 105 1.000 14.110 21.530 -36.218 -99.200 -91.000 TRP 129 1.040 13.021 44.286 -45.892 -99.200 -91.000 TRP6 129 1.020 10.899 44.147 -46.938 -99.200 -91.000 TYR 131 0.840 16.142 47.952 -44.424 -99.200 -91.000 PHE 132 1.000 24.794 47.634 -44.692 -99.200 -91.000 PHE 138 1.000 20.575 41.922 -35.292 -99.200 -91.000 HIS 144 0.900 27.048 31.862 -27.020 -99.200 -91.000 TRP 150 1.040 17.577 28.486 -34.572 -99.200 -91.000 TRP6 150 1.020 16.191 27.244 -36.027 -99.200 -91.000 TRP 151 1.040 26.161 23.743 -32.702 -99.200 -91.000 TRP6 151 1.020 27.098 22.970 -30.639 -99.200 -91.000 HIS 153 0.900 16.929 22.326 -27.986 -99.200 -91.000 PHE 158 1.000 18.194 22.619 -39.389 -99.200 -91.000 PHE 160 1.000 21.157 33.137 -37.948 -99.200 -91.000 TRP 167 1.040 30.383 33.560 -46.520 -99.200 -91.000 TRP6 167 1.020 31.548 35.071 -45.135 -99.200 -91.000 PHE 174 1.000 27.274 35.676 -49.024 -99.200 -91.000 TRP 178 1.040 22.910 32.458 -51.484 -99.200 -91.000 TRP6 178 1.020 23.213 32.635 -49.141 -99.200 -91.000 TRP 183 1.040 18.755 29.026 -47.462 -99.200 -91.000 TRP6 183 1.020 19.726 30.818 -46.215 -99.200 -91.000 TRP 189 1.040 9.964 35.758 -46.894 -99.200 -91.000 TRP6 189 1.020 11.910 34.412 -46.591 -99.200 -91.000 TRP 192 1.040 2.933 33.846 -47.564 -99.200 -91.000 TRP6 192 1.020 2.971 31.716 -48.610 -99.200 -91.000 PHE 196 1.000 13.317 28.930 -48.138 -99.200 -91.000 TRP 198 1.040 10.747 26.344 -42.442 -99.200 -91.000 TRP6 198 1.020 9.320 26.875 -44.252 -99.200 -91.000 HIS 206 0.900 16.825 24.568 -46.079 -99.200 -91.000 TYR 223 0.840 26.518 33.774 -42.866 -99.200 -91.000 HIS 225 0.900 27.657 40.578 -34.210 -99.200 -91.000 TRP 228 1.040 29.130 34.585 -36.082 -99.200 -91.000 TRP6 228 1.020 27.276 33.541 -35.024 -99.200 -91.000 TYR 231 0.840 29.627 34.867 -26.568 -99.200 -91.000 TRP 233 1.040 29.055 30.162 -31.427 -99.200 -91.000 TRP6 233 1.020 27.838 28.131 -31.174 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y6iA1 MET 1 HA 0.00 0.02 0.24 -0.75 4.52 4.02 1y6iA1 MET 1 HB2 0.00 0.06 0.08 -0.04 2.15 2.24 1y6iA1 MET 1 HB3 0.00 -0.05 0.09 -0.04 2.03 2.03 1y6iA1 MET 1 HG2 0.00 0.03 -0.01 -0.04 2.63 2.61 1y6iA1 MET 1 HG3 0.00 -0.03 -0.20 -0.04 2.56 2.29 1y6iA1 MET 1 HE3 0.00 0.01 0.01 -0.04 2.10 2.08 1y6iA1 SER 2 H 0.00 0.24 0.11 -0.55 8.46 8.27 1y6iA1 SER 2 HA 0.01 0.05 0.36 -0.75 4.49 4.16 1y6iA1 SER 2 HB2 0.01 0.04 0.08 -0.04 3.95 4.03 1y6iA1 SER 2 HB3 0.01 0.03 0.14 -0.04 3.93 4.07 1y6iA1 ASP 3 H 0.00 0.18 -0.22 -0.55 8.40 7.81 1y6iA1 ASP 3 HA 0.00 0.08 0.38 -0.75 4.63 4.34 1y6iA1 ASP 3 HB2 0.00 -0.00 0.04 -0.04 2.71 2.71 1y6iA1 ASP 3 HB3 0.00 0.03 -0.00 -0.04 2.70 2.70 1y6iA1 ASN 4 H 0.00 0.18 -0.16 -0.55 8.53 8.01 1y6iA1 ASN 4 HA 0.00 0.03 0.42 -0.75 4.76 4.47 1y6iA1 ASN 4 HB2 0.00 0.12 0.11 -0.04 2.88 3.08 1y6iA1 ASN 4 HB3 -0.00 0.01 0.02 -0.04 2.79 2.78 1y6iA1 ASN 4 HD21 0.00 0.01 0.02 -0.04 7.03 7.03 1y6iA1 ASN 4 HD22 0.00 0.05 0.06 -0.04 7.74 7.81 1y6iA1 LEU 5 H 0.01 0.55 -0.13 -0.55 8.37 8.24 1y6iA1 LEU 5 HA 0.01 0.02 0.33 -0.75 4.35 3.95 1y6iA1 LEU 5 HB2 0.01 0.06 0.10 -0.04 1.64 1.77 1y6iA1 LEU 5 HB3 0.02 0.01 -0.05 -0.04 1.64 1.58 1y6iA1 LEU 5 HG 0.01 0.18 -0.03 -0.04 1.64 1.75 1y6iA1 LEU 5 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.77 1y6iA1 LEU 5 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 1y6iA1 THR 6 H 0.01 0.61 -0.14 -0.55 8.28 8.20 1y6iA1 THR 6 HA 0.02 0.01 0.39 -0.75 4.39 4.06 1y6iA1 THR 6 HB 0.01 0.11 0.19 -0.04 4.32 4.59 1y6iA1 THR 6 HG23 0.00 -0.02 -0.10 -0.04 1.22 1.07 1y6iA1 GLU 7 H 0.01 0.55 -0.13 -0.55 8.60 8.48 1y6iA1 GLU 7 HA 0.01 -0.00 0.41 -0.75 4.29 3.95 1y6iA1 GLU 7 HB2 0.00 0.16 0.19 -0.04 2.09 2.40 1y6iA1 GLU 7 HB3 0.00 0.01 0.12 -0.04 1.99 2.09 1y6iA1 GLU 7 HG2 0.00 -0.01 0.03 -0.04 2.34 2.32 1y6iA1 GLU 7 HG3 0.00 -0.02 0.00 -0.04 2.34 2.28 1y6iA1 LEU 8 H 0.01 0.89 0.06 -0.55 8.37 8.78 1y6iA1 LEU 8 HA -0.01 -0.06 0.39 -0.75 4.35 3.92 1y6iA1 LEU 8 HB2 0.00 0.09 0.14 -0.04 1.64 1.83 1y6iA1 LEU 8 HB3 -0.01 -0.02 0.01 -0.04 1.64 1.58 1y6iA1 LEU 8 HG -0.00 0.08 0.06 -0.04 1.64 1.74 1y6iA1 LEU 8 HD13 -0.01 -0.02 -0.17 -0.04 0.93 0.69 1y6iA1 LEU 8 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 1y6iA1 SER 9 H 0.03 0.81 -0.17 -0.55 8.46 8.58 1y6iA1 SER 9 HA 0.07 -0.01 0.43 -0.75 4.49 4.23 1y6iA1 SER 9 HB2 0.06 0.01 0.09 -0.04 3.95 4.06 1y6iA1 SER 9 HB3 0.05 0.12 0.16 -0.04 3.93 4.23 1y6iA1 GLN 10 H 0.04 0.61 -0.09 -0.55 8.47 8.48 1y6iA1 GLN 10 HA 0.08 0.01 0.47 -0.75 4.36 4.16 1y6iA1 GLN 10 HB2 0.02 0.15 0.22 -0.04 2.15 2.49 1y6iA1 GLN 10 HB3 0.03 -0.08 0.05 -0.04 2.02 1.97 1y6iA1 GLN 10 HG2 0.01 -0.06 0.04 -0.04 2.40 2.35 1y6iA1 GLN 10 HG3 0.02 0.22 0.11 -0.04 2.39 2.71 1y6iA1 GLN 10 HE21 0.00 -0.05 -0.05 -0.04 6.97 6.84 1y6iA1 GLN 10 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 1y6iA1 GLN 11 H 0.02 0.50 -0.19 -0.55 8.47 8.25 1y6iA1 GLN 11 HA 0.01 -0.04 0.39 -0.75 4.36 3.96 1y6iA1 GLN 11 HB2 -0.02 0.12 0.14 -0.04 2.15 2.36 1y6iA1 GLN 11 HB3 -0.02 -0.07 0.00 -0.04 2.02 1.90 1y6iA1 GLN 11 HG2 0.00 -0.07 -0.02 -0.04 2.40 2.28 1y6iA1 GLN 11 HG3 0.00 0.36 -0.00 -0.04 2.39 2.71 1y6iA1 GLN 11 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.86 1y6iA1 GLN 11 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.60 1y6iA1 LEU 12 H -0.03 0.60 -0.08 -0.55 8.37 8.32 1y6iA1 LEU 12 HA -0.17 -0.06 0.35 -0.75 4.35 3.71 1y6iA1 LEU 12 HB2 -0.20 -0.06 0.04 -0.04 1.64 1.38 1y6iA1 LEU 12 HB3 -0.14 0.13 0.17 -0.04 1.64 1.75 1y6iA1 LEU 12 HG -0.95 0.06 -0.30 -0.04 1.64 0.40 1y6iA1 LEU 12 HD13 -0.77 -0.03 -0.03 -0.04 0.93 0.07 1y6iA1 LEU 12 HD23 -0.36 -0.01 -0.08 -0.04 0.89 0.39 1y6iA1 HIS 13 H 0.13 0.42 -0.27 -0.55 8.41 8.14 1y6iA1 HIS 13 HA 0.10 0.08 0.46 -0.75 4.63 4.52 1y6iA1 HIS 13 HB2 0.04 0.03 0.14 -0.04 3.26 3.43 1y6iA1 HIS 13 HB3 0.08 -0.04 -0.03 -0.04 3.20 3.16 1y6iA1 HIS 13 HD2 0.18 0.00 -0.01 -0.04 6.97 7.10 1y6iA1 HIS 13 HE1 0.11 -0.04 -0.03 -0.04 7.75 7.74 1y6iA1 ASP 14 H 0.09 0.55 0.01 -0.55 8.40 8.51 1y6iA1 ASP 14 HA 0.08 0.26 1.16 -0.75 4.63 5.38 1y6iA1 ASP 14 HB2 0.04 0.03 0.01 -0.04 2.71 2.75 1y6iA1 ASP 14 HB3 0.04 -0.08 0.09 -0.04 2.70 2.70 1y6iA1 ALA 15 H 0.02 0.50 0.09 -0.55 8.40 8.47 1y6iA1 ALA 15 HA 0.01 0.04 0.58 -0.75 4.34 4.22 1y6iA1 ALA 15 HB3 -0.00 -0.03 0.09 -0.04 1.41 1.43 1y6iA1 SER 16 H 0.01 0.05 0.18 -0.55 8.46 8.16 1y6iA1 SER 16 HA 0.02 0.20 0.52 -0.75 4.49 4.48 1y6iA1 SER 16 HB2 0.01 0.06 0.11 -0.04 3.95 4.10 1y6iA1 SER 16 HB3 0.01 0.10 0.16 -0.04 3.93 4.16 1y6iA1 GLU 17 H 0.02 0.23 0.16 -0.55 8.60 8.47 1y6iA1 GLU 17 HA 0.00 0.09 0.30 -0.75 4.29 3.93 1y6iA1 GLU 17 HB2 0.03 -0.04 0.22 -0.04 2.09 2.26 1y6iA1 GLU 17 HB3 0.04 0.09 0.17 -0.04 1.99 2.25 1y6iA1 GLU 17 HG2 0.04 -0.03 0.07 -0.04 2.34 2.37 1y6iA1 GLU 17 HG3 0.04 0.02 -0.07 -0.04 2.34 2.29 1y6iA1 LYS 18 H -0.00 0.15 -1.20 -0.55 8.42 6.81 1y6iA1 LYS 18 HA -0.01 0.21 0.77 -0.75 4.32 4.53 1y6iA1 LYS 18 HB2 0.00 0.05 -0.07 -0.04 1.87 1.81 1y6iA1 LYS 18 HB3 -0.00 -0.07 -0.00 -0.04 1.79 1.68 1y6iA1 LYS 18 HG2 -0.01 -0.01 -0.23 -0.04 1.46 1.18 1y6iA1 LYS 18 HG3 -0.01 0.05 0.01 -0.04 1.46 1.47 1y6iA1 LYS 18 HD2 -0.00 -0.03 -0.04 -0.04 1.69 1.58 1y6iA1 LYS 18 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.62 1y6iA1 LYS 18 HE2 0.00 0.04 -0.02 -0.04 2.99 2.97 1y6iA1 LYS 18 HE3 0.01 -0.02 -0.03 -0.04 2.99 2.90 1y6iA1 LYS 19 H -0.01 0.40 0.18 -0.55 8.42 8.44 1y6iA1 LYS 19 HA -0.02 0.15 0.74 -0.75 4.32 4.44 1y6iA1 LYS 19 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 1y6iA1 LYS 19 HB3 -0.02 0.01 0.08 -0.04 1.79 1.83 1y6iA1 LYS 19 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.31 1y6iA1 LYS 19 HG3 -0.01 0.02 0.03 -0.04 1.46 1.46 1y6iA1 LYS 19 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 1y6iA1 LYS 19 HD3 -0.01 0.03 -0.01 -0.04 1.68 1.65 1y6iA1 LYS 19 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1y6iA1 LYS 19 HE3 -0.02 -0.05 0.07 -0.04 2.99 2.95 1y6iA1 GLN 20 H -0.03 0.21 -0.18 -0.55 8.47 7.92 1y6iA1 GLN 20 HA -0.08 0.15 0.35 -0.75 4.36 4.04 1y6iA1 GLN 20 HB2 -0.06 -0.07 -0.04 -0.04 2.15 1.94 1y6iA1 GLN 20 HB3 -0.12 0.02 -0.04 -0.04 2.02 1.84 1y6iA1 GLN 20 HG2 -0.07 0.27 -0.03 -0.04 2.40 2.53 1y6iA1 GLN 20 HG3 -0.03 0.02 -0.29 -0.04 2.39 2.05 1y6iA1 GLN 20 HE21 0.07 -0.10 0.00 -0.04 6.97 6.90 1y6iA1 GLN 20 HE22 -0.07 0.52 0.08 -0.04 7.69 8.18 1y6iA1 LEU 21 H -0.06 0.20 -0.33 -0.55 8.37 7.64 1y6iA1 LEU 21 HA -0.07 0.06 0.25 -0.75 4.35 3.84 1y6iA1 LEU 21 HB2 -0.07 0.04 0.03 -0.04 1.64 1.60 1y6iA1 LEU 21 HB3 -0.05 0.07 0.01 -0.04 1.64 1.62 1y6iA1 LEU 21 HG -0.05 -0.01 -0.21 -0.04 1.64 1.32 1y6iA1 LEU 21 HD13 -0.07 -0.01 0.03 -0.04 0.93 0.84 1y6iA1 LEU 21 HD23 -0.07 0.02 -0.02 -0.04 0.89 0.78 1y6iA1 THR 22 H -0.04 0.15 -0.38 -0.55 8.28 7.46 1y6iA1 THR 22 HA -0.03 0.06 0.39 -0.75 4.39 4.05 1y6iA1 THR 22 HB -0.03 0.18 0.10 -0.04 4.32 4.53 1y6iA1 THR 22 HG23 -0.02 -0.01 -0.15 -0.04 1.22 1.00 1y6iA1 ALA 23 H -0.05 0.40 -0.23 -0.55 8.40 7.97 1y6iA1 ALA 23 HA -0.04 -0.01 0.48 -0.75 4.34 4.03 1y6iA1 ALA 23 HB3 -0.06 0.05 0.09 -0.04 1.41 1.45 1y6iA1 ILE 24 H -0.08 0.53 -0.17 -0.55 8.25 7.98 1y6iA1 ILE 24 HA -0.08 0.00 0.33 -0.75 4.18 3.68 1y6iA1 ILE 24 HB -0.07 0.08 0.09 -0.04 1.89 1.95 1y6iA1 ILE 24 HG12 -0.16 -0.02 -0.04 -0.04 1.49 1.24 1y6iA1 ILE 24 HG13 -0.16 0.05 -0.01 -0.04 1.21 1.06 1y6iA1 ILE 24 HG23 -0.05 -0.00 -0.22 -0.04 0.93 0.62 1y6iA1 ILE 24 HD13 -0.11 -0.04 -0.23 -0.04 0.88 0.45 1y6iA1 ALA 25 H -0.05 0.63 -0.09 -0.55 8.40 8.35 1y6iA1 ALA 25 HA -0.03 0.03 0.40 -0.75 4.34 3.99 1y6iA1 ALA 25 HB3 -0.03 0.02 0.08 -0.04 1.41 1.44 1y6iA1 ALA 26 H -0.03 0.45 -0.26 -0.55 8.40 8.02 1y6iA1 ALA 26 HA -0.02 0.01 0.35 -0.75 4.34 3.93 1y6iA1 ALA 26 HB3 -0.02 0.01 0.07 -0.04 1.41 1.43 1y6iA1 LEU 27 H -0.03 0.73 -0.06 -0.55 8.37 8.46 1y6iA1 LEU 27 HA -0.01 -0.06 0.41 -0.75 4.35 3.93 1y6iA1 LEU 27 HB2 -0.04 0.15 0.12 -0.04 1.64 1.83 1y6iA1 LEU 27 HB3 -0.02 0.02 -0.09 -0.04 1.64 1.51 1y6iA1 LEU 27 HG -0.03 0.07 0.01 -0.04 1.64 1.65 1y6iA1 LEU 27 HD13 -0.05 -0.01 -0.20 -0.04 0.93 0.64 1y6iA1 LEU 27 HD23 -0.00 -0.02 0.02 -0.04 0.89 0.84 1y6iA1 ALA 28 H -0.02 0.59 -0.30 -0.55 8.40 8.12 1y6iA1 ALA 28 HA -0.01 -0.04 0.26 -0.75 4.34 3.79 1y6iA1 ALA 28 HB3 -0.02 0.05 0.03 -0.04 1.41 1.43 1y6iA1 GLU 29 H -0.01 0.40 -0.40 -0.55 8.60 8.03 1y6iA1 GLU 29 HA -0.01 0.11 0.79 -0.75 4.29 4.43 1y6iA1 GLU 29 HB2 -0.01 0.10 0.09 -0.04 2.09 2.23 1y6iA1 GLU 29 HB3 -0.01 -0.09 0.20 -0.04 1.99 2.05 1y6iA1 GLU 29 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.26 1y6iA1 GLU 29 HG3 -0.01 0.12 -0.01 -0.04 2.34 2.40 1y6iA1 MET 30 H -0.01 0.56 -0.44 -0.55 8.47 8.03 1y6iA1 MET 30 HA -0.00 0.11 0.69 -0.75 4.52 4.56 1y6iA1 MET 30 HB2 -0.00 -0.01 0.19 -0.04 2.15 2.29 1y6iA1 MET 30 HB3 0.00 -0.13 0.19 -0.04 2.03 2.05 1y6iA1 MET 30 HG2 -0.01 0.40 -0.04 -0.04 2.63 2.94 1y6iA1 MET 30 HG3 -0.01 -0.09 -0.06 -0.04 2.56 2.36 1y6iA1 MET 30 HE3 -0.00 0.02 -0.06 -0.04 2.10 2.02 1y6iA1 GLY 31 H -0.00 0.23 -0.57 -0.55 8.43 7.54 1y6iA1 GLY 31 HA2 -0.00 0.11 0.28 -0.51 4.01 3.90 1y6iA1 GLY 31 HA3 0.00 -0.01 0.33 -0.51 4.01 3.83 1y6iA1 GLU 32 H 0.00 0.15 0.18 -0.55 8.60 8.39 1y6iA1 GLU 32 HA 0.01 0.08 0.41 -0.75 4.29 4.04 1y6iA1 GLU 32 HB2 0.00 0.02 0.14 -0.04 2.09 2.22 1y6iA1 GLU 32 HB3 0.01 -0.01 0.11 -0.04 1.99 2.06 1y6iA1 GLU 32 HG2 0.01 0.00 0.05 -0.04 2.34 2.36 1y6iA1 GLU 32 HG3 0.01 0.02 0.00 -0.04 2.34 2.33 1y6iA1 GLY 33 H 0.01 0.15 -0.08 -0.55 8.43 7.96 1y6iA1 GLY 33 HA2 0.02 0.07 0.45 -0.51 4.01 4.03 1y6iA1 GLY 33 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 1y6iA1 GLY 34 H 0.01 0.44 -0.28 -0.55 8.43 8.05 1y6iA1 GLY 34 HA2 0.01 -0.00 0.45 -0.51 4.01 3.96 1y6iA1 GLY 34 HA3 0.00 0.25 0.31 -0.51 4.01 4.06 1y6iA1 GLN 35 H 0.01 0.63 -0.13 -0.55 8.47 8.44 1y6iA1 GLN 35 HA 0.01 0.04 0.38 -0.75 4.36 4.04 1y6iA1 GLN 35 HB2 0.01 0.00 0.06 -0.04 2.15 2.18 1y6iA1 GLN 35 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 1y6iA1 GLN 35 HG2 -0.00 -0.01 0.03 -0.04 2.40 2.37 1y6iA1 GLN 35 HG3 -0.00 0.10 0.03 -0.04 2.39 2.47 1y6iA1 GLN 35 HE21 -0.00 -0.12 -0.00 -0.04 6.97 6.80 1y6iA1 GLN 35 HE22 -0.01 0.49 0.13 -0.04 7.69 8.27 1y6iA1 GLY 36 H 0.02 0.42 -0.47 -0.55 8.43 7.85 1y6iA1 GLY 36 HA2 0.04 0.01 0.34 -0.51 4.01 3.88 1y6iA1 GLY 36 HA3 0.03 0.07 0.29 -0.51 4.01 3.90 1y6iA1 ILE 37 H 0.04 0.37 -0.30 -0.55 8.25 7.81 1y6iA1 ILE 37 HA 0.08 0.03 0.45 -0.75 4.18 3.98 1y6iA1 ILE 37 HB 0.03 0.17 0.16 -0.04 1.89 2.21 1y6iA1 ILE 37 HG12 0.06 -0.04 0.01 -0.04 1.49 1.48 1y6iA1 ILE 37 HG13 0.04 0.12 0.08 -0.04 1.21 1.41 1y6iA1 ILE 37 HG23 0.07 -0.02 -0.15 -0.04 0.93 0.80 1y6iA1 ILE 37 HD13 0.03 -0.03 -0.04 -0.04 0.88 0.81 1y6iA1 LEU 38 H 0.03 0.44 -0.23 -0.55 8.37 8.07 1y6iA1 LEU 38 HA 0.03 0.01 0.38 -0.75 4.35 4.02 1y6iA1 LEU 38 HB2 0.02 0.11 0.14 -0.04 1.64 1.87 1y6iA1 LEU 38 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 1y6iA1 LEU 38 HG -0.01 0.19 -0.07 -0.04 1.64 1.72 1y6iA1 LEU 38 HD13 -0.02 0.01 -0.09 -0.04 0.93 0.80 1y6iA1 LEU 38 HD23 -0.07 -0.02 -0.03 -0.04 0.89 0.73 1y6iA1 LEU 39 H 0.07 0.60 -0.15 -0.55 8.37 8.34 1y6iA1 LEU 39 HA 0.12 0.02 0.39 -0.75 4.35 4.12 1y6iA1 LEU 39 HB2 0.07 0.07 0.13 -0.04 1.64 1.87 1y6iA1 LEU 39 HB3 0.10 -0.03 -0.01 -0.04 1.64 1.65 1y6iA1 LEU 39 HG 0.06 0.03 0.02 -0.04 1.64 1.71 1y6iA1 LEU 39 HD13 0.04 -0.02 -0.10 -0.04 0.93 0.80 1y6iA1 LEU 39 HD23 0.11 -0.01 -0.03 -0.04 0.89 0.92 1y6iA1 ASP 40 H 0.10 0.51 -0.23 -0.55 8.40 8.23 1y6iA1 ASP 40 HA 0.10 0.00 0.43 -0.75 4.63 4.41 1y6iA1 ASP 40 HB2 0.08 -0.03 0.09 -0.04 2.71 2.81 1y6iA1 ASP 40 HB3 0.12 0.12 0.15 -0.04 2.70 3.05 1y6iA1 TYR 41 H 0.21 0.46 -0.23 -0.55 8.29 8.18 1y6iA1 TYR 41 HA 0.05 0.02 0.40 -0.75 4.56 4.27 1y6iA1 TYR 41 HB2 -0.08 0.04 0.09 -0.04 3.06 3.06 1y6iA1 TYR 41 HB3 -0.03 0.12 0.14 -0.04 2.98 3.17 1y6iA1 TYR 41 HD2 -0.32 0.00 -0.12 -0.04 7.15 6.66 1y6iA1 TYR 41 HE2 -0.13 -0.03 -0.15 -0.04 6.85 6.50 1y6iA1 LEU 42 H 0.15 0.51 -0.13 -0.55 8.37 8.36 1y6iA1 LEU 42 HA -0.06 -0.01 0.37 -0.75 4.35 3.89 1y6iA1 LEU 42 HB2 0.12 0.15 0.13 -0.04 1.64 2.00 1y6iA1 LEU 42 HB3 -0.18 -0.01 -0.12 -0.04 1.64 1.29 1y6iA1 LEU 42 HG 0.09 0.05 -0.05 -0.04 1.64 1.69 1y6iA1 LEU 42 HD13 0.00 -0.02 -0.07 -0.04 0.93 0.80 1y6iA1 LEU 42 HD23 -0.04 -0.01 0.01 -0.04 0.89 0.82 1y6iA1 ALA 43 H 0.13 0.45 -0.17 -0.55 8.40 8.27 1y6iA1 ALA 43 HA 0.24 0.04 0.35 -0.75 4.34 4.21 1y6iA1 ALA 43 HB3 0.11 0.01 0.10 -0.04 1.41 1.59 1y6iA1 LYS 44 H -0.02 0.36 -0.47 -0.55 8.42 7.73 1y6iA1 LYS 44 HA 0.00 0.09 0.66 -0.75 4.32 4.31 1y6iA1 LYS 44 HB2 -0.05 0.13 0.14 -0.04 1.87 2.05 1y6iA1 LYS 44 HB3 -0.04 -0.08 0.08 -0.04 1.79 1.71 1y6iA1 LYS 44 HG2 0.02 -0.06 0.04 -0.04 1.46 1.42 1y6iA1 LYS 44 HG3 0.03 -0.03 -0.08 -0.04 1.46 1.35 1y6iA1 LYS 44 HD2 0.06 -0.09 -0.03 -0.04 1.69 1.59 1y6iA1 LYS 44 HD3 0.09 0.13 -0.07 -0.04 1.68 1.79 1y6iA1 LYS 44 HE2 0.09 0.06 -0.01 -0.04 2.99 3.10 1y6iA1 LYS 44 HE3 0.08 -0.06 -0.01 -0.04 2.99 2.95 1y6iA1 ASN 45 H -0.11 0.51 -0.22 -0.55 8.53 8.16 1y6iA1 ASN 45 HA -0.09 0.15 0.92 -0.75 4.76 4.99 1y6iA1 ASN 45 HB2 -0.37 0.12 0.07 -0.04 2.88 2.65 1y6iA1 ASN 45 HB3 -0.17 -0.14 0.14 -0.04 2.79 2.57 1y6iA1 ASN 45 HD21 -0.63 -0.07 -0.07 -0.04 7.03 6.22 1y6iA1 ASN 45 HD22 -1.10 0.38 -0.01 -0.04 7.74 6.97 1y6iA1 VAL 46 H -0.01 0.31 -0.03 -0.55 8.24 7.96 1y6iA1 VAL 46 HA -0.01 0.02 0.70 -0.75 4.13 4.09 1y6iA1 VAL 46 HB 0.03 0.08 0.01 -0.04 2.12 2.20 1y6iA1 VAL 46 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 1y6iA1 VAL 46 HG23 -0.20 -0.02 -0.11 -0.04 0.95 0.58 1y6iA1 PRO 47 HA 0.01 0.08 0.36 -0.51 4.44 4.38 1y6iA1 PRO 47 HB2 -0.03 0.03 -0.05 -0.04 2.28 2.19 1y6iA1 PRO 47 HB3 0.02 0.02 0.03 -0.04 2.02 2.04 1y6iA1 PRO 47 HG2 -0.00 0.00 -0.04 -0.04 2.03 1.95 1y6iA1 PRO 47 HG3 0.01 -0.02 0.03 -0.04 2.03 2.00 1y6iA1 PRO 47 HD2 0.02 0.09 0.12 -0.04 3.68 3.88 1y6iA1 PRO 47 HD3 0.05 0.08 0.30 -0.04 3.65 4.04 1y6iA1 LEU 48 H 0.00 0.27 0.23 -0.55 8.37 8.33 1y6iA1 LEU 48 HA 0.04 0.18 0.81 -0.75 4.35 4.62 1y6iA1 LEU 48 HB2 0.23 -0.04 0.29 -0.04 1.64 2.08 1y6iA1 LEU 48 HB3 0.22 0.11 0.09 -0.04 1.64 2.03 1y6iA1 LEU 48 HG 0.07 0.12 0.18 -0.04 1.64 1.97 1y6iA1 LEU 48 HD13 0.22 -0.08 0.07 -0.04 0.93 1.10 1y6iA1 LEU 48 HD23 0.07 0.05 0.18 -0.04 0.89 1.14 1y6iA1 GLU 49 H 0.04 0.19 0.23 -0.55 8.60 8.52 1y6iA1 GLU 49 HA -0.00 0.12 0.71 -0.75 4.29 4.36 1y6iA1 GLU 49 HB2 0.03 0.00 0.06 -0.04 2.09 2.14 1y6iA1 GLU 49 HB3 0.03 -0.03 0.11 -0.04 1.99 2.06 1y6iA1 GLU 49 HG2 0.01 0.09 -0.04 -0.04 2.34 2.36 1y6iA1 GLU 49 HG3 0.01 -0.01 0.02 -0.04 2.34 2.32 1y6iA1 LYS 50 H 0.13 0.19 0.04 -0.55 8.42 8.22 1y6iA1 LYS 50 HA 0.23 0.17 0.57 -0.75 4.32 4.53 1y6iA1 LYS 50 HB2 0.07 -0.05 -0.11 -0.04 1.87 1.74 1y6iA1 LYS 50 HB3 0.04 0.09 0.05 -0.04 1.79 1.93 1y6iA1 LYS 50 HG2 0.05 -0.17 -0.58 -0.04 1.46 0.72 1y6iA1 LYS 50 HG3 0.03 -0.02 -0.08 -0.04 1.46 1.34 1y6iA1 LYS 50 HD2 0.03 0.01 0.07 -0.04 1.69 1.76 1y6iA1 LYS 50 HD3 0.07 0.33 0.11 -0.04 1.68 2.15 1y6iA1 LYS 50 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1y6iA1 LYS 50 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.89 1y6iA1 PRO 51 HA 0.22 0.04 0.47 -0.51 4.44 4.66 1y6iA1 PRO 51 HB2 -0.37 0.01 0.07 -0.04 2.28 1.96 1y6iA1 PRO 51 HB3 0.05 0.01 0.06 -0.04 2.02 2.09 1y6iA1 PRO 51 HG2 -0.23 0.05 0.06 -0.04 2.03 1.88 1y6iA1 PRO 51 HG3 -0.09 0.04 0.02 -0.04 2.03 1.95 1y6iA1 PRO 51 HD2 -0.14 0.15 0.19 -0.04 3.68 3.85 1y6iA1 PRO 51 HD3 0.29 0.14 0.17 -0.04 3.65 4.22 1y6iA1 VAL 52 H 0.23 0.22 0.21 -0.55 8.24 8.35 1y6iA1 VAL 52 HA 0.24 0.16 0.84 -0.75 4.13 4.62 1y6iA1 VAL 52 HB 0.12 0.01 0.22 -0.04 2.12 2.43 1y6iA1 VAL 52 HG13 0.11 -0.04 0.02 -0.04 0.97 1.01 1y6iA1 VAL 52 HG23 0.10 0.10 -0.14 -0.04 0.95 0.96 1y6iA1 LEU 53 H 0.28 0.26 0.11 -0.55 8.37 8.48 1y6iA1 LEU 53 HA -0.24 0.07 0.32 -0.75 4.35 3.75 1y6iA1 LEU 53 HB2 -0.68 0.07 0.09 -0.04 1.64 1.08 1y6iA1 LEU 53 HB3 -0.15 0.02 0.10 -0.04 1.64 1.58 1y6iA1 LEU 53 HG -0.35 -0.04 -0.12 -0.04 1.64 1.09 1y6iA1 LEU 53 HD13 -1.05 -0.04 -0.00 -0.04 0.93 -0.20 1y6iA1 LEU 53 HD23 -0.46 0.05 -0.13 -0.04 0.89 0.31 1y6iA1 ALA 54 H 0.03 0.13 -0.13 -0.55 8.40 7.88 1y6iA1 ALA 54 HA -0.05 0.04 0.41 -0.75 4.34 3.98 1y6iA1 ALA 54 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 1y6iA1 VAL 55 H 0.09 0.25 -0.26 -0.55 8.24 7.77 1y6iA1 VAL 55 HA 0.18 0.07 0.36 -0.75 4.13 3.99 1y6iA1 VAL 55 HB 0.07 0.09 0.19 -0.04 2.12 2.43 1y6iA1 VAL 55 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.87 1y6iA1 VAL 55 HG23 0.05 0.02 0.03 -0.04 0.95 1.00 1y6iA1 GLY 56 H -0.01 0.32 -0.04 -0.55 8.43 8.15 1y6iA1 GLY 56 HA2 -0.12 -0.01 0.47 -0.51 4.01 3.84 1y6iA1 GLY 56 HA3 -0.15 0.13 0.42 -0.51 4.01 3.90 1y6iA1 ASN 57 H -0.07 0.54 -0.07 -0.55 8.53 8.38 1y6iA1 ASN 57 HA -0.04 0.04 0.48 -0.75 4.76 4.49 1y6iA1 ASN 57 HB2 -0.07 0.05 0.10 -0.04 2.88 2.92 1y6iA1 ASN 57 HB3 -0.06 -0.05 -0.01 -0.04 2.79 2.62 1y6iA1 ASN 57 HD21 -0.17 0.01 -0.03 -0.04 7.03 6.80 1y6iA1 ASN 57 HD22 -0.11 -0.07 -0.07 -0.04 7.74 7.44 1y6iA1 VAL 58 H 0.02 0.57 -0.16 -0.55 8.24 8.13 1y6iA1 VAL 58 HA -0.01 -0.00 0.50 -0.75 4.13 3.86 1y6iA1 VAL 58 HB 0.12 0.10 0.16 -0.04 2.12 2.47 1y6iA1 VAL 58 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.88 1y6iA1 VAL 58 HG23 -0.04 0.05 0.02 -0.04 0.95 0.94 1y6iA1 TYR 59 H 0.14 0.61 -0.05 -0.55 8.29 8.44 1y6iA1 TYR 59 HA -0.00 0.01 0.40 -0.75 4.56 4.21 1y6iA1 TYR 59 HB2 -0.07 0.02 0.12 -0.04 3.06 3.08 1y6iA1 TYR 59 HB3 -0.04 0.12 0.19 -0.04 2.98 3.21 1y6iA1 TYR 59 HD2 0.03 0.05 -0.11 -0.04 7.15 7.08 1y6iA1 TYR 59 HE2 0.13 0.05 -0.04 -0.04 6.85 6.95 1y6iA1 GLN 60 H 0.14 0.67 -0.09 -0.55 8.47 8.65 1y6iA1 GLN 60 HA 0.06 0.05 0.46 -0.75 4.36 4.17 1y6iA1 GLN 60 HB2 0.17 0.10 0.16 -0.04 2.15 2.53 1y6iA1 GLN 60 HB3 0.05 -0.03 0.09 -0.04 2.02 2.09 1y6iA1 GLN 60 HG2 0.15 0.05 0.01 -0.04 2.40 2.57 1y6iA1 GLN 60 HG3 0.08 -0.06 -0.04 -0.04 2.39 2.33 1y6iA1 GLN 60 HE21 0.03 0.47 0.16 -0.04 6.97 7.58 1y6iA1 GLN 60 HE22 0.03 -0.12 0.04 -0.04 7.69 7.60 1y6iA1 THR 61 H 0.00 0.66 -0.12 -0.55 8.28 8.28 1y6iA1 THR 61 HA -0.02 -0.00 0.44 -0.75 4.39 4.06 1y6iA1 THR 61 HB -0.02 0.11 0.14 -0.04 4.32 4.51 1y6iA1 THR 61 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.00 1y6iA1 LEU 62 H -0.06 0.52 -0.28 -0.55 8.37 8.01 1y6iA1 LEU 62 HA -0.04 -0.01 0.45 -0.75 4.35 3.99 1y6iA1 LEU 62 HB2 -0.13 0.20 0.13 -0.04 1.64 1.80 1y6iA1 LEU 62 HB3 -0.07 -0.12 -0.02 -0.04 1.64 1.40 1y6iA1 LEU 62 HG -0.02 0.09 0.03 -0.04 1.64 1.71 1y6iA1 LEU 62 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 1y6iA1 LEU 62 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 1y6iA1 ARG 63 H -0.19 0.49 -0.11 -0.55 8.46 8.10 1y6iA1 ARG 63 HA -0.14 -0.07 0.44 -0.75 4.34 3.82 1y6iA1 ARG 63 HB2 -0.13 0.10 0.23 -0.04 1.90 2.06 1y6iA1 ARG 63 HB3 -0.10 0.04 0.03 -0.04 1.80 1.73 1y6iA1 ARG 63 HG2 -0.78 0.10 0.04 -0.04 1.67 0.98 1y6iA1 ARG 63 HG3 -0.28 -0.00 0.02 -0.04 1.67 1.37 1y6iA1 ARG 63 HD2 -0.18 -0.09 -0.01 -0.04 3.22 2.90 1y6iA1 ARG 63 HD3 -0.21 -0.01 -0.04 -0.04 3.22 2.91 1y6iA1 ASN 64 H -0.05 0.59 -0.22 -0.55 8.53 8.31 1y6iA1 ASN 64 HA -0.02 0.04 0.39 -0.75 4.76 4.42 1y6iA1 ASN 64 HB2 -0.01 0.08 0.11 -0.04 2.88 3.02 1y6iA1 ASN 64 HB3 0.00 -0.09 0.09 -0.04 2.79 2.75 1y6iA1 ASN 64 HD21 0.04 -0.05 -0.09 -0.04 7.03 6.89 1y6iA1 ASN 64 HD22 0.01 -0.06 -0.06 -0.04 7.74 7.59 1y6iA1 LEU 65 H -0.04 0.34 -0.56 -0.55 8.37 7.57 1y6iA1 LEU 65 HA -0.01 0.04 0.45 -0.75 4.35 4.07 1y6iA1 LEU 65 HB2 -0.03 0.13 0.08 -0.04 1.64 1.78 1y6iA1 LEU 65 HB3 -0.02 -0.13 0.02 -0.04 1.64 1.48 1y6iA1 LEU 65 HG -0.02 0.25 0.08 -0.04 1.64 1.91 1y6iA1 LEU 65 HD13 -0.02 -0.03 0.06 -0.04 0.93 0.90 1y6iA1 LEU 65 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1y6iA1 GLU 66 H -0.03 0.55 -0.37 -0.55 8.60 8.20 1y6iA1 GLU 66 HA -0.03 0.05 0.28 -0.75 4.29 3.83 1y6iA1 GLU 66 HB2 -0.01 0.12 -0.17 -0.04 2.09 1.99 1y6iA1 GLU 66 HB3 -0.01 -0.12 0.17 -0.04 1.99 1.99 1y6iA1 GLU 66 HG2 -0.02 -0.00 0.02 -0.04 2.34 2.30 1y6iA1 GLU 66 HG3 -0.01 0.19 -0.18 -0.04 2.34 2.29 1y6iA1 GLN 67 H -0.02 0.18 -0.14 -0.55 8.47 7.94 1y6iA1 GLN 67 HA -0.01 0.20 0.87 -0.75 4.36 4.66 1y6iA1 GLN 67 HB2 -0.02 -0.06 0.11 -0.04 2.15 2.15 1y6iA1 GLN 67 HB3 -0.01 -0.13 0.05 -0.04 2.02 1.89 1y6iA1 GLN 67 HG2 -0.01 0.16 -0.27 -0.04 2.40 2.24 1y6iA1 GLN 67 HG3 -0.01 -0.03 -0.02 -0.04 2.39 2.29 1y6iA1 GLN 67 HE21 -0.01 -0.07 0.02 -0.04 6.97 6.87 1y6iA1 GLN 67 HE22 -0.01 0.46 -0.19 -0.04 7.69 7.91 1y6iA1 GLU 68 H -0.01 0.25 0.11 -0.55 8.60 8.41 1y6iA1 GLU 68 HA -0.01 0.10 0.40 -0.75 4.29 4.03 1y6iA1 GLU 68 HB2 -0.01 0.08 0.13 -0.04 2.09 2.25 1y6iA1 GLU 68 HB3 -0.01 -0.05 0.13 -0.04 1.99 2.03 1y6iA1 GLU 68 HG2 -0.01 0.02 0.03 -0.04 2.34 2.33 1y6iA1 GLU 68 HG3 -0.01 0.04 0.00 -0.04 2.34 2.33 1y6iA1 THR 69 H -0.01 0.10 -0.16 -0.55 8.28 7.66 1y6iA1 THR 69 HA -0.00 0.09 0.30 -0.75 4.39 4.03 1y6iA1 THR 69 HB -0.00 0.06 -0.00 -0.04 4.32 4.33 1y6iA1 THR 69 HG23 -0.00 0.01 0.04 -0.04 1.22 1.22 1y6iA1 ILE 70 H -0.01 0.07 -0.21 -0.55 8.25 7.55 1y6iA1 ILE 70 HA 0.00 0.07 0.45 -0.75 4.18 3.94 1y6iA1 ILE 70 HB -0.02 0.06 0.11 -0.04 1.89 2.00 1y6iA1 ILE 70 HG12 -0.00 0.02 -0.01 -0.04 1.49 1.46 1y6iA1 ILE 70 HG13 -0.01 -0.14 0.01 -0.04 1.21 1.03 1y6iA1 ILE 70 HG23 -0.03 0.03 -0.11 -0.04 0.93 0.78 1y6iA1 ILE 70 HD13 -0.01 0.02 0.01 -0.04 0.88 0.86 1y6iA1 THR 71 H -0.02 0.57 -0.05 -0.55 8.28 8.23 1y6iA1 THR 71 HA -0.04 0.08 0.38 -0.75 4.39 4.05 1y6iA1 THR 71 HB -0.02 -0.00 0.08 -0.04 4.32 4.34 1y6iA1 THR 71 HG23 -0.02 0.00 -0.10 -0.04 1.22 1.06 1y6iA1 THR 72 H -0.01 0.67 -0.12 -0.55 8.28 8.27 1y6iA1 THR 72 HA 0.00 0.03 0.43 -0.75 4.39 4.10 1y6iA1 THR 72 HB -0.00 0.11 0.14 -0.04 4.32 4.52 1y6iA1 THR 72 HG23 -0.00 -0.02 -0.10 -0.04 1.22 1.06 1y6iA1 GLN 73 H 0.00 0.46 -0.21 -0.55 8.47 8.18 1y6iA1 GLN 73 HA -0.01 0.00 0.35 -0.75 4.36 3.95 1y6iA1 GLN 73 HB2 0.00 0.02 0.13 -0.04 2.15 2.26 1y6iA1 GLN 73 HB3 0.02 0.11 0.15 -0.04 2.02 2.26 1y6iA1 GLN 73 HG2 0.00 0.00 -0.13 -0.04 2.40 2.24 1y6iA1 GLN 73 HG3 -0.01 -0.04 0.04 -0.04 2.39 2.35 1y6iA1 GLN 73 HE21 0.04 -0.03 -0.05 -0.04 6.97 6.90 1y6iA1 GLN 73 HE22 0.04 0.03 -0.07 -0.04 7.69 7.65 1y6iA1 LEU 74 H 0.03 0.47 -0.30 -0.55 8.37 8.02 1y6iA1 LEU 74 HA 0.19 0.01 0.29 -0.75 4.35 4.09 1y6iA1 LEU 74 HB2 0.01 0.11 0.13 -0.04 1.64 1.85 1y6iA1 LEU 74 HB3 0.16 -0.03 -0.04 -0.04 1.64 1.69 1y6iA1 LEU 74 HG 0.02 0.09 -0.01 -0.04 1.64 1.70 1y6iA1 LEU 74 HD13 -0.32 -0.02 -0.12 -0.04 0.93 0.43 1y6iA1 LEU 74 HD23 0.23 -0.02 -0.04 -0.04 0.89 1.02 1y6iA1 GLN 75 H 0.04 0.47 -0.24 -0.55 8.47 8.19 1y6iA1 GLN 75 HA 0.10 0.08 0.32 -0.75 4.36 4.10 1y6iA1 GLN 75 HB2 0.04 -0.01 0.07 -0.04 2.15 2.21 1y6iA1 GLN 75 HB3 0.02 0.10 0.17 -0.04 2.02 2.27 1y6iA1 GLN 75 HG2 0.01 -0.07 -0.03 -0.04 2.40 2.26 1y6iA1 GLN 75 HG3 0.02 0.02 -0.28 -0.04 2.39 2.11 1y6iA1 GLN 75 HE21 0.03 0.06 0.08 -0.04 6.97 7.09 1y6iA1 GLN 75 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 1y6iA1 ARG 76 H -0.00 0.42 -0.24 -0.55 8.46 8.08 1y6iA1 ARG 76 HA -0.02 0.00 0.36 -0.75 4.34 3.93 1y6iA1 ARG 76 HB2 -0.02 -0.03 0.09 -0.04 1.90 1.90 1y6iA1 ARG 76 HB3 -0.04 0.09 0.19 -0.04 1.80 2.01 1y6iA1 ARG 76 HG2 -0.06 0.04 -0.24 -0.04 1.67 1.37 1y6iA1 ARG 76 HG3 -0.03 -0.05 0.01 -0.04 1.67 1.56 1y6iA1 ARG 76 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 1y6iA1 ARG 76 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.13 1y6iA1 ASN 77 H -0.12 0.54 -0.10 -0.55 8.53 8.30 1y6iA1 ASN 77 HA -0.25 0.07 0.55 -0.75 4.76 4.37 1y6iA1 ASN 77 HB2 -0.52 0.05 0.07 -0.04 2.88 2.43 1y6iA1 ASN 77 HB3 -0.98 -0.03 -0.00 -0.04 2.79 1.73 1y6iA1 ASN 77 HD21 -0.06 -0.09 -0.02 -0.04 7.03 6.82 1y6iA1 ASN 77 HD22 -0.09 -0.01 -0.05 -0.04 7.74 7.55 1y6iA1 TYR 78 H -0.03 0.59 -0.33 -0.55 8.29 7.97 1y6iA1 TYR 78 HA 0.05 0.15 0.76 -0.75 4.56 4.76 1y6iA1 TYR 78 HB2 0.20 0.04 0.12 -0.04 3.06 3.39 1y6iA1 TYR 78 HB3 0.06 0.00 -0.03 -0.04 2.98 2.97 1y6iA1 TYR 78 HD2 0.11 0.02 -0.05 -0.04 7.15 7.20 1y6iA1 TYR 78 HE2 0.06 0.02 -0.11 -0.04 6.85 6.78 1y6iA1 PRO 79 HA 0.06 0.12 0.50 -0.51 4.44 4.61 1y6iA1 PRO 79 HB2 0.03 -0.10 -0.05 -0.04 2.28 2.11 1y6iA1 PRO 79 HB3 0.02 0.08 0.12 -0.04 2.02 2.20 1y6iA1 PRO 79 HG2 0.03 -0.08 -0.03 -0.04 2.03 1.91 1y6iA1 PRO 79 HG3 0.01 0.03 0.00 -0.04 2.03 2.03 1y6iA1 PRO 79 HD2 0.03 0.18 -0.15 -0.04 3.68 3.69 1y6iA1 PRO 79 HD3 -0.03 0.36 -0.41 -0.04 3.65 3.53 1y6iA1 THR 80 H 0.08 0.17 -0.42 -0.55 8.28 7.56 1y6iA1 THR 80 HA 0.04 0.20 0.93 -0.75 4.39 4.81 1y6iA1 THR 80 HB 0.05 -0.08 0.15 -0.04 4.32 4.40 1y6iA1 THR 80 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.08 1y6iA1 GLY 81 H 0.11 0.63 -0.20 -0.55 8.43 8.42 1y6iA1 GLY 81 HA2 -0.12 0.09 0.30 -0.51 4.01 3.77 1y6iA1 GLY 81 HA3 -0.05 0.05 0.57 -0.51 4.01 4.07 1y6iA1 ILE 82 H -0.21 0.11 0.11 -0.55 8.25 7.71 1y6iA1 ILE 82 HA -0.09 0.24 0.67 -0.75 4.18 4.25 1y6iA1 ILE 82 HB -0.11 0.01 0.10 -0.04 1.89 1.85 1y6iA1 ILE 82 HG12 -0.44 -0.01 0.03 -0.04 1.49 1.03 1y6iA1 ILE 82 HG13 -0.06 0.03 -0.13 -0.04 1.21 1.00 1y6iA1 ILE 82 HG23 -0.44 0.02 -0.08 -0.04 0.93 0.39 1y6iA1 ILE 82 HD13 -0.14 0.02 -0.14 -0.04 0.88 0.57 1y6iA1 PHE 83 H 0.11 0.23 -0.14 -0.55 8.34 7.98 1y6iA1 PHE 83 HA 0.02 0.20 0.93 -0.75 4.62 5.01 1y6iA1 PHE 83 HB2 0.02 -0.06 -0.17 -0.04 3.15 2.90 1y6iA1 PHE 83 HB3 0.03 -0.03 -0.02 -0.04 3.06 2.99 1y6iA1 PHE 83 HD2 0.03 -0.03 -0.14 -0.04 7.28 7.11 1y6iA1 PHE 83 HE2 0.02 -0.08 -0.17 -0.04 7.38 7.11 1y6iA1 PHE 83 HZ 0.02 -0.02 -0.11 -0.04 7.32 7.17 1y6iA1 PRO 84 HA -0.09 0.00 0.34 -0.51 4.44 4.19 1y6iA1 PRO 84 HB2 -0.38 -0.02 0.11 -0.04 2.28 1.95 1y6iA1 PRO 84 HB3 -0.13 -0.00 0.03 -0.04 2.02 1.87 1y6iA1 PRO 84 HG2 -0.21 0.16 0.05 -0.04 2.03 1.99 1y6iA1 PRO 84 HG3 -0.13 0.01 0.01 -0.04 2.03 1.88 1y6iA1 PRO 84 HD2 -0.97 0.17 0.22 -0.04 3.68 3.07 1y6iA1 PRO 84 HD3 -0.23 0.02 0.21 -0.04 3.65 3.61 1y6iA1 LEU 85 H 0.02 0.13 0.11 -0.55 8.37 8.08 1y6iA1 LEU 85 HA 0.16 0.17 0.49 -0.75 4.35 4.41 1y6iA1 LEU 85 HB2 0.09 -0.03 0.19 -0.04 1.64 1.85 1y6iA1 LEU 85 HB3 0.21 -0.16 0.15 -0.04 1.64 1.80 1y6iA1 LEU 85 HG 0.08 0.13 0.08 -0.04 1.64 1.89 1y6iA1 LEU 85 HD13 0.08 -0.04 -0.11 -0.04 0.93 0.82 1y6iA1 LEU 85 HD23 0.16 0.02 -0.10 -0.04 0.89 0.92 1y6iA1 GLN 86 H 0.05 0.45 -0.30 -0.55 8.47 8.12 1y6iA1 GLN 86 HA 0.09 0.05 0.39 -0.75 4.36 4.14 1y6iA1 GLN 86 HB2 0.10 0.03 0.00 -0.04 2.15 2.24 1y6iA1 GLN 86 HB3 0.08 -0.02 -0.10 -0.04 2.02 1.94 1y6iA1 GLN 86 HG2 0.02 -0.01 -0.09 -0.04 2.40 2.27 1y6iA1 GLN 86 HG3 -0.04 0.05 -0.14 -0.04 2.39 2.22 1y6iA1 GLN 86 HE21 0.05 0.02 -0.02 -0.04 6.97 6.98 1y6iA1 GLN 86 HE22 -0.06 0.07 -0.02 -0.04 7.69 7.64 1y6iA1 SER 87 H 0.10 0.29 0.23 -0.55 8.46 8.53 1y6iA1 SER 87 HA 0.21 0.14 0.79 -0.75 4.49 4.87 1y6iA1 SER 87 HB2 0.16 0.29 -0.01 -0.04 3.95 4.34 1y6iA1 SER 87 HB3 0.05 0.05 0.12 -0.04 3.93 4.11 1y6iA1 ALA 88 H 0.09 0.13 0.14 -0.55 8.40 8.21 1y6iA1 ALA 88 HA 0.06 0.23 0.79 -0.75 4.34 4.67 1y6iA1 ALA 88 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 1y6iA1 GLN 89 H 0.05 -0.09 -0.14 -0.55 8.47 7.75 1y6iA1 GLN 89 HA 0.03 0.27 0.83 -0.75 4.36 4.73 1y6iA1 GLN 89 HB2 0.05 -0.09 -0.19 -0.04 2.15 1.89 1y6iA1 GLN 89 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 1y6iA1 GLN 89 HG2 0.02 0.02 0.13 -0.04 2.40 2.53 1y6iA1 GLN 89 HG3 0.04 0.04 0.08 -0.04 2.39 2.51 1y6iA1 GLN 89 HE21 0.08 0.43 0.15 -0.04 6.97 7.60 1y6iA1 GLN 89 HE22 0.04 -0.04 0.08 -0.04 7.69 7.73 1y6iA1 GLY 90 H 0.01 0.13 -0.11 -0.55 8.43 7.91 1y6iA1 GLY 90 HA2 -0.02 0.04 0.25 -0.51 4.01 3.77 1y6iA1 GLY 90 HA3 -0.02 0.12 0.40 -0.51 4.01 4.00 1y6iA1 ILE 91 H -0.07 -0.11 -0.19 -0.55 8.25 7.33 1y6iA1 ILE 91 HA -0.18 0.18 0.58 -0.75 4.18 4.00 1y6iA1 ILE 91 HB -0.44 -0.07 -0.02 -0.04 1.89 1.32 1y6iA1 ILE 91 HG12 -0.04 -0.19 -0.21 -0.04 1.49 1.01 1y6iA1 ILE 91 HG13 -0.02 0.00 -0.06 -0.04 1.21 1.10 1y6iA1 ILE 91 HG23 -0.56 0.02 -0.18 -0.04 0.93 0.18 1y6iA1 ILE 91 HD13 -0.06 0.06 -0.19 -0.04 0.88 0.64 1y6iA1 ASP 92 H -0.24 0.20 0.14 -0.55 8.40 7.96 1y6iA1 ASP 92 HA -0.15 0.14 0.70 -0.75 4.63 4.57 1y6iA1 ASP 92 HB2 -0.08 0.09 0.09 -0.04 2.71 2.77 1y6iA1 ASP 92 HB3 -0.11 0.02 0.23 -0.04 2.70 2.80 1y6iA1 TYR 93 H -0.02 0.31 0.14 -0.55 8.29 8.17 1y6iA1 TYR 93 HA 0.01 0.19 0.90 -0.75 4.56 4.91 1y6iA1 TYR 93 HB2 0.04 0.10 0.03 -0.04 3.06 3.19 1y6iA1 TYR 93 HB3 0.04 -0.04 0.11 -0.04 2.98 3.04 1y6iA1 TYR 93 HD2 0.04 0.06 -0.14 -0.04 7.15 7.07 1y6iA1 TYR 93 HE2 0.03 -0.01 -0.08 -0.04 6.85 6.75 1y6iA1 LEU 94 H 0.03 0.09 -0.14 -0.55 8.37 7.80 1y6iA1 LEU 94 HA 0.05 0.15 0.38 -0.75 4.35 4.17 1y6iA1 LEU 94 HB2 0.02 0.02 0.11 -0.04 1.64 1.76 1y6iA1 LEU 94 HB3 0.01 0.02 0.09 -0.04 1.64 1.71 1y6iA1 LEU 94 HG 0.00 -0.04 -0.16 -0.04 1.64 1.40 1y6iA1 LEU 94 HD13 0.02 0.03 0.10 -0.04 0.93 1.04 1y6iA1 LEU 94 HD23 0.01 0.02 0.01 -0.04 0.89 0.88 1y6iA1 PRO 95 HA -0.02 0.10 0.42 -0.51 4.44 4.43 1y6iA1 PRO 95 HB2 -0.00 0.04 -0.03 -0.04 2.28 2.24 1y6iA1 PRO 95 HB3 -0.02 0.05 0.03 -0.04 2.02 2.04 1y6iA1 PRO 95 HG2 -0.02 0.08 0.02 -0.04 2.03 2.07 1y6iA1 PRO 95 HG3 -0.02 0.07 -0.00 -0.04 2.03 2.04 1y6iA1 PRO 95 HD2 -0.01 0.20 -0.12 -0.04 3.68 3.71 1y6iA1 PRO 95 HD3 -0.01 0.06 0.05 -0.04 3.65 3.72 1y6iA1 LEU 96 H 0.05 0.17 -0.45 -0.55 8.37 7.59 1y6iA1 LEU 96 HA -0.03 0.02 0.40 -0.75 4.35 3.98 1y6iA1 LEU 96 HB2 0.13 -0.02 0.03 -0.04 1.64 1.74 1y6iA1 LEU 96 HB3 0.11 0.19 0.09 -0.04 1.64 1.99 1y6iA1 LEU 96 HG -0.15 0.01 -0.29 -0.04 1.64 1.18 1y6iA1 LEU 96 HD13 -0.07 -0.02 0.03 -0.04 0.93 0.82 1y6iA1 LEU 96 HD23 0.13 0.01 -0.04 -0.04 0.89 0.94 1y6iA1 GLN 97 H 0.00 0.54 -0.10 -0.55 8.47 8.37 1y6iA1 GLN 97 HA -0.20 0.01 0.37 -0.75 4.36 3.79 1y6iA1 GLN 97 HB2 0.01 0.03 0.08 -0.04 2.15 2.23 1y6iA1 GLN 97 HB3 -0.02 0.10 0.10 -0.04 2.02 2.16 1y6iA1 GLN 97 HG2 -0.10 -0.07 0.01 -0.04 2.40 2.19 1y6iA1 GLN 97 HG3 0.01 0.18 -0.08 -0.04 2.39 2.45 1y6iA1 GLN 97 HE21 0.04 0.05 -0.10 -0.04 6.97 6.92 1y6iA1 GLN 97 HE22 -0.17 -0.06 -0.03 -0.04 7.69 7.38 1y6iA1 GLU 98 H -0.06 0.54 -0.25 -0.55 8.60 8.28 1y6iA1 GLU 98 HA -0.07 0.06 0.36 -0.75 4.29 3.88 1y6iA1 GLU 98 HB2 -0.05 0.02 0.13 -0.04 2.09 2.15 1y6iA1 GLU 98 HB3 -0.04 -0.04 -0.01 -0.04 1.99 1.86 1y6iA1 GLU 98 HG2 -0.01 0.01 -0.02 -0.04 2.34 2.29 1y6iA1 GLU 98 HG3 -0.02 0.12 0.02 -0.04 2.34 2.42 1y6iA1 ALA 99 H -0.12 0.50 -0.22 -0.55 8.40 8.01 1y6iA1 ALA 99 HA -0.14 0.02 0.41 -0.75 4.34 3.87 1y6iA1 ALA 99 HB3 -0.14 0.02 0.04 -0.04 1.41 1.30 1y6iA1 LEU 100 H -0.31 0.55 -0.21 -0.55 8.37 7.86 1y6iA1 LEU 100 HA -0.53 -0.03 0.33 -0.75 4.35 3.36 1y6iA1 LEU 100 HB2 -0.51 0.09 0.10 -0.04 1.64 1.28 1y6iA1 LEU 100 HB3 -0.42 0.02 -0.06 -0.04 1.64 1.14 1y6iA1 LEU 100 HG -0.60 0.02 -0.03 -0.04 1.64 0.99 1y6iA1 LEU 100 HD13 -0.68 0.02 -0.33 -0.04 0.93 -0.10 1y6iA1 LEU 100 HD23 -1.03 -0.01 -0.14 -0.04 0.89 -0.34 1y6iA1 GLY 101 H -0.32 0.67 -0.13 -0.55 8.43 8.10 1y6iA1 GLY 101 HA2 -0.03 0.03 0.44 -0.51 4.01 3.94 1y6iA1 GLY 101 HA3 -0.03 0.04 0.27 -0.51 4.01 3.78 1y6iA1 SER 102 H -0.16 0.37 -0.35 -0.55 8.46 7.77 1y6iA1 SER 102 HA -0.08 0.11 0.57 -0.75 4.49 4.34 1y6iA1 SER 102 HB2 -0.13 -0.02 0.10 -0.04 3.95 3.86 1y6iA1 SER 102 HB3 -0.08 -0.07 0.14 -0.04 3.93 3.87 1y6iA1 GLN 103 H -0.28 0.39 -0.77 -0.55 8.47 7.27 1y6iA1 GLN 103 HA -0.81 0.07 0.28 -0.75 4.36 3.14 1y6iA1 GLN 103 HB2 -0.08 0.16 -0.02 -0.04 2.15 2.18 1y6iA1 GLN 103 HB3 -0.04 -0.15 0.23 -0.04 2.02 2.02 1y6iA1 GLN 103 HG2 -0.06 0.14 -0.21 -0.04 2.40 2.22 1y6iA1 GLN 103 HG3 0.02 -0.05 -0.05 -0.04 2.39 2.27 1y6iA1 GLN 103 HE21 0.18 0.38 0.20 -0.04 6.97 7.68 1y6iA1 GLN 103 HE22 -0.11 0.46 0.20 -0.04 7.69 8.19 1y6iA1 ASP 104 H -0.30 0.58 -0.28 -0.55 8.40 7.86 1y6iA1 ASP 104 HA -0.07 0.13 0.72 -0.75 4.63 4.66 1y6iA1 ASP 104 HB2 -0.10 0.15 0.04 -0.04 2.71 2.75 1y6iA1 ASP 104 HB3 -0.14 0.00 0.21 -0.04 2.70 2.72 1y6iA1 PHE 105 H 0.14 0.48 -0.03 -0.55 8.34 8.37 1y6iA1 PHE 105 HA 0.05 0.06 0.22 -0.75 4.62 4.20 1y6iA1 PHE 105 HB2 0.34 0.20 -0.13 -0.04 3.15 3.51 1y6iA1 PHE 105 HB3 0.44 -0.05 -0.11 -0.04 3.06 3.30 1y6iA1 PHE 105 HD2 0.20 0.01 -0.05 -0.04 7.28 7.39 1y6iA1 PHE 105 HE2 0.20 0.02 -0.03 -0.04 7.38 7.53 1y6iA1 PHE 105 HZ 0.14 0.17 0.08 -0.04 7.32 7.67 1y6iA1 GLU 106 H 0.13 0.18 -0.15 -0.55 8.60 8.22 1y6iA1 GLU 106 HA -0.62 0.10 0.44 -0.75 4.29 3.45 1y6iA1 GLU 106 HB2 -0.27 0.06 0.11 -0.04 2.09 1.94 1y6iA1 GLU 106 HB3 -0.27 -0.00 0.06 -0.04 1.99 1.74 1y6iA1 GLU 106 HG2 -0.71 -0.01 -0.16 -0.04 2.34 1.42 1y6iA1 GLU 106 HG3 -2.21 -0.01 0.04 -0.04 2.34 0.12 1y6iA1 THR 107 H -0.10 0.15 -0.19 -0.55 8.28 7.59 1y6iA1 THR 107 HA -0.11 0.05 0.42 -0.75 4.39 4.00 1y6iA1 THR 107 HB -0.09 0.13 0.10 -0.04 4.32 4.42 1y6iA1 THR 107 HG23 -0.07 0.00 -0.09 -0.04 1.22 1.03 1y6iA1 ALA 108 H -0.04 0.61 -0.14 -0.55 8.40 8.28 1y6iA1 ALA 108 HA -0.02 0.00 0.39 -0.75 4.34 3.96 1y6iA1 ALA 108 HB3 -0.31 0.02 -0.07 -0.04 1.41 1.01 1y6iA1 ASP 109 H 0.30 0.62 -0.33 -0.55 8.40 8.44 1y6iA1 ASP 109 HA 0.46 -0.03 0.49 -0.75 4.63 4.80 1y6iA1 ASP 109 HB2 0.50 0.09 0.12 -0.04 2.71 3.38 1y6iA1 ASP 109 HB3 0.14 0.15 0.18 -0.04 2.70 3.12 1y6iA1 GLU 110 H -0.00 0.54 -0.05 -0.55 8.60 8.54 1y6iA1 GLU 110 HA 0.04 0.02 0.44 -0.75 4.29 4.04 1y6iA1 GLU 110 HB2 -0.05 0.07 0.17 -0.04 2.09 2.24 1y6iA1 GLU 110 HB3 -0.03 -0.03 -0.01 -0.04 1.99 1.88 1y6iA1 GLU 110 HG2 -0.11 -0.01 0.04 -0.04 2.34 2.22 1y6iA1 GLU 110 HG3 -0.19 0.11 0.10 -0.04 2.34 2.32 1y6iA1 ILE 111 H 0.05 0.72 -0.06 -0.55 8.25 8.42 1y6iA1 ILE 111 HA 0.05 0.00 0.45 -0.75 4.18 3.92 1y6iA1 ILE 111 HB 0.07 0.09 0.10 -0.04 1.89 2.11 1y6iA1 ILE 111 HG12 0.00 -0.04 -0.02 -0.04 1.49 1.40 1y6iA1 ILE 111 HG13 -0.00 0.15 0.04 -0.04 1.21 1.35 1y6iA1 ILE 111 HG23 0.08 -0.04 -0.15 -0.04 0.93 0.78 1y6iA1 ILE 111 HD13 -0.02 -0.04 -0.23 -0.04 0.88 0.54 1y6iA1 THR 112 H 0.24 0.62 -0.28 -0.55 8.28 8.31 1y6iA1 THR 112 HA 0.24 -0.04 0.32 -0.75 4.39 4.16 1y6iA1 THR 112 HB 0.29 0.10 0.15 -0.04 4.32 4.82 1y6iA1 THR 112 HG23 0.21 -0.03 -0.15 -0.04 1.22 1.21 1y6iA1 ARG 113 H 0.15 0.60 -0.07 -0.55 8.46 8.59 1y6iA1 ARG 113 HA 0.11 -0.03 0.47 -0.75 4.34 4.14 1y6iA1 ARG 113 HB2 0.14 -0.00 0.11 -0.04 1.90 2.11 1y6iA1 ARG 113 HB3 0.11 0.13 0.18 -0.04 1.80 2.18 1y6iA1 ARG 113 HG2 0.08 0.03 -0.22 -0.04 1.67 1.52 1y6iA1 ARG 113 HG3 0.11 -0.07 -0.06 -0.04 1.67 1.61 1y6iA1 ARG 113 HD2 0.15 0.01 -0.03 -0.04 3.22 3.30 1y6iA1 ARG 113 HD3 0.28 0.01 -0.06 -0.04 3.22 3.41 1y6iA1 ASP 114 H 0.07 0.62 -0.14 -0.55 8.40 8.40 1y6iA1 ASP 114 HA 0.03 -0.00 0.39 -0.75 4.63 4.29 1y6iA1 ASP 114 HB2 0.02 0.03 0.12 -0.04 2.71 2.84 1y6iA1 ASP 114 HB3 0.04 0.12 0.19 -0.04 2.70 3.01 1y6iA1 LYS 115 H 0.09 0.67 -0.08 -0.55 8.42 8.54 1y6iA1 LYS 115 HA 0.02 0.00 0.52 -0.75 4.32 4.11 1y6iA1 LYS 115 HB2 0.19 0.11 0.12 -0.04 1.87 2.25 1y6iA1 LYS 115 HB3 0.20 -0.08 -0.02 -0.04 1.79 1.85 1y6iA1 LYS 115 HG2 0.11 0.23 0.04 -0.04 1.46 1.80 1y6iA1 LYS 115 HG3 0.26 -0.06 -0.04 -0.04 1.46 1.58 1y6iA1 LYS 115 HD2 -0.19 -0.03 -0.05 -0.04 1.69 1.37 1y6iA1 LYS 115 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.58 1y6iA1 LYS 115 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1y6iA1 LYS 115 HE3 0.01 -0.04 0.03 -0.04 2.99 2.95 1y6iA1 LEU 116 H 0.06 0.59 -0.09 -0.55 8.37 8.39 1y6iA1 LEU 116 HA -0.26 -0.01 0.44 -0.75 4.35 3.76 1y6iA1 LEU 116 HB2 0.08 0.11 0.12 -0.04 1.64 1.91 1y6iA1 LEU 116 HB3 0.11 -0.07 -0.00 -0.04 1.64 1.63 1y6iA1 LEU 116 HG 0.08 0.21 0.09 -0.04 1.64 1.97 1y6iA1 LEU 116 HD13 0.16 -0.02 -0.07 -0.04 0.93 0.95 1y6iA1 LEU 116 HD23 -0.28 -0.02 -0.04 -0.04 0.89 0.51 1y6iA1 CYS 117 H 0.04 0.61 -0.19 -0.55 8.50 8.42 1y6iA1 CYS 117 HA 0.07 -0.02 0.42 -0.75 4.58 4.29 1y6iA1 CYS 117 HB2 0.01 0.12 0.17 -0.04 2.97 3.23 1y6iA1 CYS 117 HB3 -0.01 -0.10 -0.17 -0.04 2.97 2.65 1y6iA1 GLU 118 H 0.02 0.51 -0.15 -0.55 8.60 8.43 1y6iA1 GLU 118 HA 0.01 -0.01 0.39 -0.75 4.29 3.92 1y6iA1 GLU 118 HB2 -0.01 0.02 0.13 -0.04 2.09 2.19 1y6iA1 GLU 118 HB3 -0.02 0.10 0.18 -0.04 1.99 2.21 1y6iA1 GLU 118 HG2 -0.02 0.03 -0.19 -0.04 2.34 2.12 1y6iA1 GLU 118 HG3 -0.02 -0.03 0.05 -0.04 2.34 2.29 1y6iA1 LEU 119 H -0.01 0.61 -0.15 -0.55 8.37 8.28 1y6iA1 LEU 119 HA 0.04 -0.01 0.47 -0.75 4.35 4.09 1y6iA1 LEU 119 HB2 -0.24 0.13 0.20 -0.04 1.64 1.68 1y6iA1 LEU 119 HB3 -0.04 -0.03 -0.02 -0.04 1.64 1.50 1y6iA1 LEU 119 HG -0.04 0.04 0.02 -0.04 1.64 1.61 1y6iA1 LEU 119 HD13 -0.37 -0.03 -0.04 -0.04 0.93 0.44 1y6iA1 LEU 119 HD23 0.02 -0.03 0.05 -0.04 0.89 0.89 1y6iA1 ALA 120 H 0.20 0.47 -0.23 -0.55 8.40 8.30 1y6iA1 ALA 120 HA 0.23 -0.01 0.36 -0.75 4.34 4.16 1y6iA1 ALA 120 HB3 0.16 -0.01 0.06 -0.04 1.41 1.59 1y6iA1 GLY 121 H 0.07 0.33 -0.56 -0.55 8.43 7.73 1y6iA1 GLY 121 HA2 0.03 0.05 0.25 -0.51 4.01 3.83 1y6iA1 GLY 121 HA3 0.04 0.15 0.68 -0.51 4.01 4.37 1y6iA1 PRO 122 HA 0.00 -0.08 0.55 -0.51 4.44 4.41 1y6iA1 PRO 122 HB2 0.00 0.04 0.12 -0.04 2.28 2.40 1y6iA1 PRO 122 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 1y6iA1 PRO 122 HG2 0.01 0.04 0.10 -0.04 2.03 2.13 1y6iA1 PRO 122 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 1y6iA1 PRO 122 HD2 0.02 0.20 0.27 -0.04 3.68 4.12 1y6iA1 PRO 122 HD3 0.02 0.13 0.24 -0.04 3.65 4.00 1y6iA1 GLY 123 H -0.00 0.10 0.24 -0.55 8.43 8.22 1y6iA1 GLY 123 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 1y6iA1 GLY 123 HA3 0.00 0.11 0.44 -0.51 4.01 4.06 1y6iA1 ALA 124 H -0.01 0.15 -0.11 -0.55 8.40 7.89 1y6iA1 ALA 124 HA -0.05 0.16 0.76 -0.75 4.34 4.45 1y6iA1 ALA 124 HB3 0.01 0.08 -0.08 -0.04 1.41 1.38 1y6iA1 SER 125 H -0.02 -0.09 0.10 -0.55 8.46 7.90 1y6iA1 SER 125 HA -0.03 0.06 0.31 -0.75 4.49 4.08 1y6iA1 SER 125 HB2 -0.02 0.02 0.03 -0.04 3.95 3.94 1y6iA1 SER 125 HB3 -0.02 0.05 0.11 -0.04 3.93 4.04 1y6iA1 GLN 126 H -0.04 0.13 0.19 -0.55 8.47 8.21 1y6iA1 GLN 126 HA -0.04 -0.01 0.33 -0.75 4.36 3.89 1y6iA1 GLN 126 HB2 -0.05 0.31 0.17 -0.04 2.15 2.54 1y6iA1 GLN 126 HB3 -0.04 -0.03 0.16 -0.04 2.02 2.07 1y6iA1 GLN 126 HG2 -0.02 -0.01 -0.05 -0.04 2.40 2.28 1y6iA1 GLN 126 HG3 -0.02 -0.01 -0.00 -0.04 2.39 2.31 1y6iA1 GLN 126 HE21 -0.02 0.00 -0.06 -0.04 6.97 6.86 1y6iA1 GLN 126 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.64 1y6iA1 ARG 127 H -0.16 0.46 -0.45 -0.55 8.46 7.75 1y6iA1 ARG 127 HA -0.49 0.03 0.50 -0.75 4.34 3.64 1y6iA1 ARG 127 HB2 -0.35 0.02 -0.06 -0.04 1.90 1.46 1y6iA1 ARG 127 HB3 -0.31 0.17 0.14 -0.04 1.80 1.76 1y6iA1 ARG 127 HG2 -0.94 0.41 0.10 -0.04 1.67 1.20 1y6iA1 ARG 127 HG3 -1.80 -0.16 0.10 -0.04 1.67 -0.23 1y6iA1 ARG 127 HD2 -0.76 -0.08 -0.03 -0.04 3.22 2.30 1y6iA1 ARG 127 HD3 -0.46 -0.03 0.01 -0.04 3.22 2.70 1y6iA1 GLN 128 H -0.83 0.14 0.14 -0.55 8.47 7.37 1y6iA1 GLN 128 HA 0.01 0.17 0.63 -0.75 4.36 4.42 1y6iA1 GLN 128 HB2 0.07 0.04 0.04 -0.04 2.15 2.27 1y6iA1 GLN 128 HB3 0.16 -0.12 -0.03 -0.04 2.02 1.99 1y6iA1 GLN 128 HG2 0.02 0.08 -0.04 -0.04 2.40 2.43 1y6iA1 GLN 128 HG3 0.30 -0.02 -0.28 -0.04 2.39 2.35 1y6iA1 GLN 128 HE21 0.12 -0.10 -0.08 -0.04 6.97 6.86 1y6iA1 GLN 128 HE22 0.06 0.14 -0.13 -0.04 7.69 7.73 1y6iA1 TRP 129 H -0.63 0.29 -0.36 -0.55 7.97 6.73 1y6iA1 TRP 129 HA -0.26 0.03 0.54 -0.75 4.62 4.18 1y6iA1 TRP 129 HB2 -0.34 0.03 0.07 -0.04 3.23 2.95 1y6iA1 TRP 129 HB3 -0.36 0.07 -0.16 -0.04 3.23 2.74 1y6iA1 TRP 129 HD1 -0.88 0.07 -0.40 -0.04 7.22 5.97 1y6iA1 TRP 129 HE1 0.01 0.01 -0.08 -0.04 10.20 10.10 1y6iA1 TRP 129 HE3 -0.23 0.08 -0.19 -0.04 7.59 7.22 1y6iA1 TRP 129 HZ2 0.04 0.02 -0.02 -0.04 7.44 7.44 1y6iA1 TRP 129 HZ3 -0.06 0.09 0.08 -0.04 7.13 7.20 1y6iA1 TRP 129 HH2 -0.01 0.02 0.01 -0.04 7.19 7.17 1y6iA1 LEU 130 H -0.04 0.09 0.10 -0.55 8.37 7.98 1y6iA1 LEU 130 HA -0.13 0.25 0.78 -0.75 4.35 4.49 1y6iA1 LEU 130 HB2 -0.03 -0.07 -0.06 -0.04 1.64 1.43 1y6iA1 LEU 130 HB3 -0.03 0.02 0.02 -0.04 1.64 1.60 1y6iA1 LEU 130 HG 0.02 -0.02 -0.21 -0.04 1.64 1.38 1y6iA1 LEU 130 HD13 0.16 -0.00 -0.10 -0.04 0.93 0.95 1y6iA1 LEU 130 HD23 0.12 0.03 -0.17 -0.04 0.89 0.83 1y6iA1 TYR 131 H -0.02 0.24 0.15 -0.55 8.29 8.11 1y6iA1 TYR 131 HA 0.07 0.19 0.80 -0.75 4.56 4.86 1y6iA1 TYR 131 HB2 -0.08 0.02 0.09 -0.04 3.06 3.06 1y6iA1 TYR 131 HB3 -0.12 -0.06 0.05 -0.04 2.98 2.80 1y6iA1 TYR 131 HD2 0.04 -0.01 0.00 -0.04 7.15 7.15 1y6iA1 TYR 131 HE2 0.09 0.06 -0.04 -0.04 6.85 6.92 1y6iA1 PHE 132 H 0.31 0.21 0.08 -0.55 8.34 8.38 1y6iA1 PHE 132 HA -0.07 0.07 0.25 -0.75 4.62 4.11 1y6iA1 PHE 132 HB2 -0.04 0.13 -0.04 -0.04 3.15 3.16 1y6iA1 PHE 132 HB3 -0.03 -0.08 -0.11 -0.04 3.06 2.80 1y6iA1 PHE 132 HD2 0.01 0.00 -0.08 -0.04 7.28 7.17 1y6iA1 PHE 132 HE2 0.00 0.05 -0.03 -0.04 7.38 7.36 1y6iA1 PHE 132 HZ -0.00 0.05 -0.02 -0.04 7.32 7.30 1y6iA1 THR 133 H -0.87 0.06 -0.27 -0.55 8.28 6.65 1y6iA1 THR 133 HA -0.39 0.10 0.34 -0.75 4.39 3.69 1y6iA1 THR 133 HB -0.29 0.09 0.01 -0.04 4.32 4.10 1y6iA1 THR 133 HG23 -0.97 -0.00 0.00 -0.04 1.22 0.21 1y6iA1 GLU 134 H -0.17 0.32 -0.26 -0.55 8.60 7.93 1y6iA1 GLU 134 HA -0.16 0.17 0.56 -0.75 4.29 4.11 1y6iA1 GLU 134 HB2 -0.15 -0.01 0.16 -0.04 2.09 2.05 1y6iA1 GLU 134 HB3 -0.09 0.07 0.07 -0.04 1.99 2.00 1y6iA1 GLU 134 HG2 -0.00 0.15 0.03 -0.04 2.34 2.48 1y6iA1 GLU 134 HG3 0.02 -0.16 0.03 -0.04 2.34 2.19 1y6iA1 VAL 135 H -0.33 0.24 -0.10 -0.55 8.24 7.50 1y6iA1 VAL 135 HA -1.81 0.03 0.31 -0.75 4.13 1.91 1y6iA1 VAL 135 HB -0.11 0.10 0.09 -0.04 2.12 2.15 1y6iA1 VAL 135 HG13 0.03 0.02 -0.26 -0.04 0.97 0.71 1y6iA1 VAL 135 HG23 -0.15 0.00 -0.05 -0.04 0.95 0.72 1y6iA1 GLU 136 H -0.15 0.39 -0.14 -0.55 8.60 8.16 1y6iA1 GLU 136 HA -0.00 0.07 0.42 -0.75 4.29 4.03 1y6iA1 GLU 136 HB2 -0.06 0.07 -0.01 -0.04 2.09 2.05 1y6iA1 GLU 136 HB3 -0.02 -0.01 0.05 -0.04 1.99 1.96 1y6iA1 GLU 136 HG2 0.07 0.01 0.02 -0.04 2.34 2.40 1y6iA1 GLU 136 HG3 0.08 0.17 0.02 -0.04 2.34 2.58 1y6iA1 LYS 137 H -0.18 0.28 -0.64 -0.55 8.42 7.32 1y6iA1 LYS 137 HA 0.01 0.16 0.89 -0.75 4.32 4.62 1y6iA1 LYS 137 HB2 -0.06 0.12 0.11 -0.04 1.87 2.00 1y6iA1 LYS 137 HB3 0.01 -0.06 0.12 -0.04 1.79 1.82 1y6iA1 LYS 137 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.35 1y6iA1 LYS 137 HG3 -0.06 -0.07 -0.21 -0.04 1.46 1.08 1y6iA1 LYS 137 HD2 -0.05 -0.09 -0.00 -0.04 1.69 1.50 1y6iA1 LYS 137 HD3 -0.08 0.17 0.04 -0.04 1.68 1.77 1y6iA1 LYS 137 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 1y6iA1 LYS 137 HE3 -0.03 -0.05 0.01 -0.04 2.99 2.88 1y6iA1 PHE 138 H 0.00 0.28 -0.18 -0.55 8.34 7.89 1y6iA1 PHE 138 HA 0.06 0.07 0.37 -0.75 4.62 4.36 1y6iA1 PHE 138 HB2 0.06 0.08 0.05 -0.04 3.15 3.31 1y6iA1 PHE 138 HB3 -0.02 -0.06 -0.05 -0.04 3.06 2.89 1y6iA1 PHE 138 HD2 -0.01 0.03 -0.05 -0.04 7.28 7.21 1y6iA1 PHE 138 HE2 -0.02 -0.01 -0.11 -0.04 7.38 7.20 1y6iA1 PHE 138 HZ -0.00 -0.05 -0.11 -0.04 7.32 7.12 1y6iA1 PRO 139 HA 0.16 0.20 0.67 -0.51 4.44 4.96 1y6iA1 PRO 139 HB2 0.09 -0.22 0.05 -0.04 2.28 2.15 1y6iA1 PRO 139 HB3 0.09 0.17 0.12 -0.04 2.02 2.36 1y6iA1 PRO 139 HG2 0.06 -0.19 0.14 -0.04 2.03 2.00 1y6iA1 PRO 139 HG3 0.08 0.10 0.05 -0.04 2.03 2.21 1y6iA1 PRO 139 HD2 0.13 0.07 0.22 -0.04 3.68 4.06 1y6iA1 PRO 139 HD3 0.16 0.32 0.16 -0.04 3.65 4.25 1y6iA1 ALA 140 H 0.15 0.22 0.17 -0.55 8.40 8.40 1y6iA1 ALA 140 HA -0.08 0.09 0.29 -0.75 4.34 3.90 1y6iA1 ALA 140 HB3 0.21 0.03 0.07 -0.04 1.41 1.68 1y6iA1 LEU 141 H 0.09 0.10 -0.15 -0.55 8.37 7.87 1y6iA1 LEU 141 HA -0.04 0.13 0.30 -0.75 4.35 3.99 1y6iA1 LEU 141 HB2 0.13 0.06 0.04 -0.04 1.64 1.83 1y6iA1 LEU 141 HB3 0.09 -0.13 -0.01 -0.04 1.64 1.55 1y6iA1 LEU 141 HG 0.11 0.07 -0.48 -0.04 1.64 1.29 1y6iA1 LEU 141 HD13 0.16 0.01 -0.04 -0.04 0.93 1.02 1y6iA1 LEU 141 HD23 0.09 0.00 -0.26 -0.04 0.89 0.69 1y6iA1 ASP 142 H 0.04 0.11 -0.22 -0.55 8.40 7.78 1y6iA1 ASP 142 HA 0.06 0.19 0.57 -0.75 4.63 4.70 1y6iA1 ASP 142 HB2 0.00 0.17 0.12 -0.04 2.71 2.96 1y6iA1 ASP 142 HB3 0.09 0.05 0.01 -0.04 2.70 2.81 1y6iA1 LEU 143 H -0.12 0.38 -0.21 -0.55 8.37 7.87 1y6iA1 LEU 143 HA -0.07 0.01 0.39 -0.75 4.35 3.93 1y6iA1 LEU 143 HB2 -0.40 0.10 0.08 -0.04 1.64 1.38 1y6iA1 LEU 143 HB3 -0.32 -0.05 -0.03 -0.04 1.64 1.20 1y6iA1 LEU 143 HG -0.21 0.10 -0.04 -0.04 1.64 1.45 1y6iA1 LEU 143 HD13 -0.53 0.01 -0.08 -0.04 0.93 0.29 1y6iA1 LEU 143 HD23 -0.16 -0.01 -0.04 -0.04 0.89 0.64 1y6iA1 HIS 144 H -0.14 0.61 -0.15 -0.55 8.41 8.18 1y6iA1 HIS 144 HA -0.13 -0.01 0.45 -0.75 4.63 4.18 1y6iA1 HIS 144 HB2 -0.80 -0.01 0.05 -0.04 3.26 2.46 1y6iA1 HIS 144 HB3 -0.42 0.12 0.14 -0.04 3.20 3.00 1y6iA1 HIS 144 HD2 0.07 0.01 -0.09 -0.04 6.97 6.91 1y6iA1 HIS 144 HE1 0.05 0.08 0.03 -0.04 7.75 7.87 1y6iA1 THR 145 H -0.02 0.55 -0.13 -0.55 8.28 8.12 1y6iA1 THR 145 HA 0.06 0.05 0.44 -0.75 4.39 4.18 1y6iA1 THR 145 HB -0.22 0.03 0.19 -0.04 4.32 4.27 1y6iA1 THR 145 HG23 -0.03 -0.01 -0.15 -0.04 1.22 0.99 1y6iA1 ILE 146 H -0.20 0.60 -0.09 -0.55 8.25 8.01 1y6iA1 ILE 146 HA -0.12 0.00 0.35 -0.75 4.18 3.66 1y6iA1 ILE 146 HB 0.04 0.06 0.16 -0.04 1.89 2.11 1y6iA1 ILE 146 HG12 -0.13 -0.06 0.00 -0.04 1.49 1.27 1y6iA1 ILE 146 HG13 -0.49 0.12 0.08 -0.04 1.21 0.88 1y6iA1 ILE 146 HG23 0.27 -0.02 -0.15 -0.04 0.93 0.98 1y6iA1 ILE 146 HD13 0.08 -0.02 -0.12 -0.04 0.88 0.78 1y6iA1 ASN 147 H -0.00 0.70 -0.09 -0.55 8.53 8.58 1y6iA1 ASN 147 HA -0.00 -0.10 0.46 -0.75 4.76 4.36 1y6iA1 ASN 147 HB2 0.17 0.07 0.15 -0.04 2.88 3.24 1y6iA1 ASN 147 HB3 -0.37 0.15 0.12 -0.04 2.79 2.65 1y6iA1 ASN 147 HD21 -1.51 -0.03 -0.06 -0.04 7.03 5.39 1y6iA1 ASN 147 HD22 -2.90 0.15 -0.18 -0.04 7.74 4.76 1y6iA1 ALA 148 H -0.21 0.77 -0.15 -0.55 8.40 8.27 1y6iA1 ALA 148 HA 0.14 -0.03 0.37 -0.75 4.34 4.07 1y6iA1 ALA 148 HB3 -0.73 0.03 0.07 -0.04 1.41 0.73 1y6iA1 LEU 149 H -0.07 0.58 -0.24 -0.55 8.37 8.10 1y6iA1 LEU 149 HA 0.07 0.00 0.39 -0.75 4.35 4.06 1y6iA1 LEU 149 HB2 -0.04 0.12 0.11 -0.04 1.64 1.79 1y6iA1 LEU 149 HB3 -0.07 -0.06 -0.10 -0.04 1.64 1.37 1y6iA1 LEU 149 HG -0.00 0.18 0.03 -0.04 1.64 1.80 1y6iA1 LEU 149 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.73 1y6iA1 LEU 149 HD23 0.12 -0.01 -0.04 -0.04 0.89 0.92 1y6iA1 TRP 150 H 0.26 0.47 -0.13 -0.55 7.97 8.03 1y6iA1 TRP 150 HA 0.21 0.00 0.29 -0.75 4.62 4.37 1y6iA1 TRP 150 HB2 -0.04 0.07 0.11 -0.04 3.23 3.33 1y6iA1 TRP 150 HB3 0.09 -0.04 -0.38 -0.04 3.23 2.86 1y6iA1 TRP 150 HD1 -0.08 0.23 -0.05 -0.04 7.22 7.29 1y6iA1 TRP 150 HE1 0.00 -0.00 -0.07 -0.04 10.20 10.09 1y6iA1 TRP 150 HE3 0.33 0.01 -0.20 -0.04 7.59 7.68 1y6iA1 TRP 150 HZ2 0.06 0.07 -0.60 -0.04 7.44 6.93 1y6iA1 TRP 150 HZ3 0.08 0.01 -0.15 -0.04 7.13 7.03 1y6iA1 TRP 150 HH2 0.18 0.10 -0.08 -0.04 7.19 7.34 1y6iA1 TRP 151 H 0.41 0.55 -0.26 -0.55 7.97 8.12 1y6iA1 TRP 151 HA 0.14 0.05 0.37 -0.75 4.62 4.42 1y6iA1 TRP 151 HB2 0.02 0.02 0.11 -0.04 3.23 3.34 1y6iA1 TRP 151 HB3 0.15 0.07 0.15 -0.04 3.23 3.56 1y6iA1 TRP 151 HD1 0.12 0.07 -0.05 -0.04 7.22 7.32 1y6iA1 TRP 151 HE1 0.21 0.07 -0.01 -0.04 10.20 10.43 1y6iA1 TRP 151 HE3 0.15 0.07 -0.12 -0.04 7.59 7.64 1y6iA1 TRP 151 HZ2 0.10 0.04 -0.01 -0.04 7.44 7.52 1y6iA1 TRP 151 HZ3 0.03 -0.13 -0.43 -0.04 7.13 6.56 1y6iA1 TRP 151 HH2 0.01 -0.08 -0.02 -0.04 7.19 7.06 1y6iA1 LEU 152 H 0.30 0.80 0.01 -0.55 8.37 8.93 1y6iA1 LEU 152 HA -0.15 -0.04 0.43 -0.75 4.35 3.84 1y6iA1 LEU 152 HB2 -0.13 0.13 0.09 -0.04 1.64 1.69 1y6iA1 LEU 152 HB3 -0.25 -0.09 0.04 -0.04 1.64 1.29 1y6iA1 LEU 152 HG 0.43 0.04 0.06 -0.04 1.64 2.13 1y6iA1 LEU 152 HD13 -0.12 -0.01 -0.12 -0.04 0.93 0.64 1y6iA1 LEU 152 HD23 0.16 -0.08 -0.07 -0.04 0.89 0.86 1y6iA1 HIS 153 H 0.11 0.48 -0.41 -0.55 8.41 8.04 1y6iA1 HIS 153 HA 0.05 0.14 0.76 -0.75 4.63 4.81 1y6iA1 HIS 153 HB2 -0.02 0.10 0.01 -0.04 3.26 3.32 1y6iA1 HIS 153 HB3 -0.00 0.07 0.08 -0.04 3.20 3.31 1y6iA1 HIS 153 HD2 -0.07 0.12 0.03 -0.04 6.97 7.00 1y6iA1 HIS 153 HE1 -0.27 -0.02 -0.04 -0.04 7.75 7.37 1y6iA1 SER 154 H 0.02 0.27 -0.32 -0.55 8.46 7.87 1y6iA1 SER 154 HA 0.08 0.19 0.72 -0.75 4.49 4.72 1y6iA1 SER 154 HB2 -0.41 -0.05 0.12 -0.04 3.95 3.56 1y6iA1 SER 154 HB3 0.39 0.10 -0.12 -0.04 3.93 4.25 1y6iA1 ASN 155 H -0.13 0.21 -0.10 -0.55 8.53 7.96 1y6iA1 ASN 155 HA -0.26 0.03 0.31 -0.75 4.76 4.08 1y6iA1 ASN 155 HB2 -0.11 -0.01 -0.03 -0.04 2.88 2.68 1y6iA1 ASN 155 HB3 -0.15 0.14 -0.04 -0.04 2.79 2.70 1y6iA1 ASN 155 HD21 -0.10 -0.04 0.04 -0.04 7.03 6.90 1y6iA1 ASN 155 HD22 -0.10 0.04 0.03 -0.04 7.74 7.66 1y6iA1 GLY 156 H -0.43 0.44 -0.11 -0.55 8.43 7.79 1y6iA1 GLY 156 HA2 -0.90 -0.01 0.30 -0.51 4.01 2.89 1y6iA1 GLY 156 HA3 -0.60 0.03 0.32 -0.51 4.01 3.25 1y6iA1 ASN 157 H -0.21 0.41 -0.37 -0.55 8.53 7.81 1y6iA1 ASN 157 HA -0.06 0.15 0.84 -0.75 4.76 4.93 1y6iA1 ASN 157 HB2 -0.47 0.14 0.09 -0.04 2.88 2.60 1y6iA1 ASN 157 HB3 -0.31 -0.07 0.08 -0.04 2.79 2.45 1y6iA1 ASN 157 HD21 -0.14 -0.07 0.02 -0.04 7.03 6.80 1y6iA1 ASN 157 HD22 -0.22 0.05 0.03 -0.04 7.74 7.56 1y6iA1 PHE 158 H 0.07 0.11 -0.05 -0.55 8.34 7.91 1y6iA1 PHE 158 HA 0.01 0.16 0.94 -0.75 4.62 4.97 1y6iA1 PHE 158 HB2 0.39 0.08 -0.08 -0.04 3.15 3.50 1y6iA1 PHE 158 HB3 0.23 -0.00 -0.16 -0.04 3.06 3.09 1y6iA1 PHE 158 HD2 0.09 0.04 -0.06 -0.04 7.28 7.31 1y6iA1 PHE 158 HE2 -0.60 0.07 -0.17 -0.04 7.38 6.63 1y6iA1 PHE 158 HZ -0.15 0.18 -0.15 -0.04 7.32 7.16 1y6iA1 GLY 159 H -0.09 0.65 0.20 -0.55 8.43 8.64 1y6iA1 GLY 159 HA2 -0.34 -0.01 0.37 -0.51 4.01 3.53 1y6iA1 GLY 159 HA3 -0.03 0.18 0.80 -0.51 4.01 4.46 1y6iA1 PHE 160 H -0.60 0.18 0.14 -0.55 8.34 7.51 1y6iA1 PHE 160 HA -0.12 0.16 0.52 -0.75 4.62 4.42 1y6iA1 PHE 160 HB2 -0.17 -0.00 0.05 -0.04 3.15 2.99 1y6iA1 PHE 160 HB3 -0.07 0.05 -0.01 -0.04 3.06 2.99 1y6iA1 PHE 160 HD2 0.14 0.02 -0.02 -0.04 7.28 7.38 1y6iA1 PHE 160 HE2 0.02 0.06 -0.15 -0.04 7.38 7.27 1y6iA1 PHE 160 HZ -0.05 0.02 -0.14 -0.04 7.32 7.11 1y6iA1 SER 161 H -0.57 0.09 -0.21 -0.55 8.46 7.23 1y6iA1 SER 161 HA -1.01 0.09 0.31 -0.75 4.49 3.12 1y6iA1 SER 161 HB2 -0.09 0.15 -0.03 -0.04 3.95 3.94 1y6iA1 SER 161 HB3 -0.92 -0.02 0.02 -0.04 3.93 2.97 1y6iA1 VAL 162 H -0.16 0.13 -0.52 -0.55 8.24 7.14 1y6iA1 VAL 162 HA 0.00 0.10 0.40 -0.75 4.13 3.87 1y6iA1 VAL 162 HB 0.01 0.15 -0.10 -0.04 2.12 2.14 1y6iA1 VAL 162 HG13 0.04 0.03 -0.20 -0.04 0.97 0.80 1y6iA1 VAL 162 HG23 0.21 -0.02 -0.34 -0.04 0.95 0.76 1y6iA1 GLN 163 H -0.15 0.40 -0.10 -0.55 8.47 8.07 1y6iA1 GLN 163 HA -0.17 0.09 0.41 -0.75 4.36 3.93 1y6iA1 GLN 163 HB2 -0.12 0.03 0.12 -0.04 2.15 2.14 1y6iA1 GLN 163 HB3 -0.15 -0.07 -0.06 -0.04 2.02 1.70 1y6iA1 GLN 163 HG2 -0.16 0.11 0.03 -0.04 2.40 2.34 1y6iA1 GLN 163 HG3 -0.07 0.02 0.06 -0.04 2.39 2.36 1y6iA1 GLN 163 HE21 0.29 0.31 -0.24 -0.04 6.97 7.29 1y6iA1 GLN 163 HE22 -0.01 0.18 -0.48 -0.04 7.69 7.34 1y6iA1 ARG 164 H -0.54 0.58 -0.30 -0.55 8.46 7.64 1y6iA1 ARG 164 HA -0.76 -0.02 0.40 -0.75 4.34 3.20 1y6iA1 ARG 164 HB2 -0.68 -0.03 0.07 -0.04 1.90 1.23 1y6iA1 ARG 164 HB3 -0.59 0.09 0.12 -0.04 1.80 1.38 1y6iA1 ARG 164 HG2 -0.06 0.02 -0.30 -0.04 1.67 1.28 1y6iA1 ARG 164 HG3 0.12 -0.07 0.00 -0.04 1.67 1.68 1y6iA1 ARG 164 HD2 -0.31 0.07 0.11 -0.04 3.22 3.06 1y6iA1 ARG 164 HD3 -0.46 -0.09 -0.01 -0.04 3.22 2.63 1y6iA1 ARG 165 H -0.17 0.52 -0.19 -0.55 8.46 8.07 1y6iA1 ARG 165 HA -0.02 0.01 0.46 -0.75 4.34 4.03 1y6iA1 ARG 165 HB2 -0.03 0.13 0.13 -0.04 1.90 2.09 1y6iA1 ARG 165 HB3 -0.00 -0.06 0.01 -0.04 1.80 1.70 1y6iA1 ARG 165 HG2 0.03 -0.07 0.04 -0.04 1.67 1.63 1y6iA1 ARG 165 HG3 -0.04 0.41 0.18 -0.04 1.67 2.18 1y6iA1 ARG 165 HD2 0.13 0.05 -0.06 -0.04 3.22 3.30 1y6iA1 ARG 165 HD3 0.09 -0.04 -0.02 -0.04 3.22 3.21 1y6iA1 LEU 166 H -0.10 0.54 -0.25 -0.55 8.37 8.02 1y6iA1 LEU 166 HA -0.06 0.01 0.38 -0.75 4.35 3.93 1y6iA1 LEU 166 HB2 -0.09 0.12 0.09 -0.04 1.64 1.73 1y6iA1 LEU 166 HB3 -0.06 -0.04 -0.01 -0.04 1.64 1.49 1y6iA1 LEU 166 HG -0.05 0.15 0.00 -0.04 1.64 1.70 1y6iA1 LEU 166 HD13 -0.04 -0.02 -0.19 -0.04 0.93 0.64 1y6iA1 LEU 166 HD23 -0.03 -0.02 -0.05 -0.04 0.89 0.74 1y6iA1 TRP 167 H -0.02 0.50 -0.31 -0.55 7.97 7.59 1y6iA1 TRP 167 HA -0.32 -0.05 0.29 -0.75 4.62 3.78 1y6iA1 TRP 167 HB2 -0.43 0.07 0.03 -0.04 3.23 2.86 1y6iA1 TRP 167 HB3 -0.37 0.23 0.17 -0.04 3.23 3.21 1y6iA1 TRP 167 HD1 -0.82 -0.04 -0.21 -0.04 7.22 6.10 1y6iA1 TRP 167 HE1 -1.38 0.05 -0.18 -0.04 10.20 8.64 1y6iA1 TRP 167 HE3 -0.10 0.13 -0.05 -0.04 7.59 7.53 1y6iA1 TRP 167 HZ2 -0.02 -0.01 -0.01 -0.04 7.44 7.36 1y6iA1 TRP 167 HZ3 0.09 0.07 -0.14 -0.04 7.13 7.11 1y6iA1 TRP 167 HH2 0.07 0.01 -0.06 -0.04 7.19 7.17 1y6iA1 LEU 168 H -0.00 0.71 -0.11 -0.55 8.37 8.42 1y6iA1 LEU 168 HA -0.53 -0.03 0.47 -0.75 4.35 3.51 1y6iA1 LEU 168 HB2 -0.07 0.15 0.17 -0.04 1.64 1.85 1y6iA1 LEU 168 HB3 -0.13 -0.06 0.02 -0.04 1.64 1.43 1y6iA1 LEU 168 HG 0.12 0.18 0.05 -0.04 1.64 1.94 1y6iA1 LEU 168 HD13 0.05 -0.02 -0.04 -0.04 0.93 0.88 1y6iA1 LEU 168 HD23 -0.18 -0.02 -0.02 -0.04 0.89 0.62 1y6iA1 ALA 169 H -0.11 0.59 -0.18 -0.55 8.40 8.16 1y6iA1 ALA 169 HA -0.11 0.02 0.44 -0.75 4.34 3.93 1y6iA1 ALA 169 HB3 -0.07 0.01 0.08 -0.04 1.41 1.39 1y6iA1 SER 170 H -0.20 0.34 -0.52 -0.55 8.46 7.53 1y6iA1 SER 170 HA -0.14 0.11 0.58 -0.75 4.49 4.28 1y6iA1 SER 170 HB2 -0.26 0.03 0.11 -0.04 3.95 3.79 1y6iA1 SER 170 HB3 -0.18 -0.12 0.15 -0.04 3.93 3.74 1y6iA1 GLY 171 H -0.26 0.49 -0.50 -0.55 8.43 7.61 1y6iA1 GLY 171 HA2 -0.26 0.06 0.29 -0.51 4.01 3.59 1y6iA1 GLY 171 HA3 -0.21 0.03 0.54 -0.51 4.01 3.86 1y6iA1 LYS 172 H -0.71 0.56 -0.08 -0.55 8.42 7.63 1y6iA1 LYS 172 HA -2.11 0.04 0.15 -0.75 4.32 1.65 1y6iA1 LYS 172 HB2 -0.52 0.21 0.08 -0.04 1.87 1.60 1y6iA1 LYS 172 HB3 -0.75 -0.10 0.17 -0.04 1.79 1.07 1y6iA1 LYS 172 HG2 -2.47 -0.00 -0.10 -0.04 1.46 -1.15 1y6iA1 LYS 172 HG3 -0.85 0.00 -0.23 -0.04 1.46 0.33 1y6iA1 LYS 172 HD2 -0.37 0.02 -0.07 -0.04 1.69 1.22 1y6iA1 LYS 172 HD3 -0.49 -0.05 -0.03 -0.04 1.68 1.07 1y6iA1 LYS 172 HE2 -0.14 -0.02 -0.04 -0.04 2.99 2.75 1y6iA1 LYS 172 HE3 -0.60 0.01 -0.06 -0.04 2.99 2.30 1y6iA1 GLU 173 H -0.36 0.33 -0.50 -0.55 8.60 7.51 1y6iA1 GLU 173 HA -0.14 0.14 0.82 -0.75 4.29 4.36 1y6iA1 GLU 173 HB2 -0.15 0.11 0.18 -0.04 2.09 2.19 1y6iA1 GLU 173 HB3 -0.09 -0.16 0.03 -0.04 1.99 1.73 1y6iA1 GLU 173 HG2 -0.12 0.03 -0.13 -0.04 2.34 2.08 1y6iA1 GLU 173 HG3 -0.16 0.23 -0.02 -0.04 2.34 2.34 1y6iA1 PHE 174 H -0.01 0.26 0.13 -0.55 8.34 8.16 1y6iA1 PHE 174 HA -0.52 0.08 0.32 -0.75 4.62 3.75 1y6iA1 PHE 174 HB2 -0.20 -0.00 0.12 -0.04 3.15 3.03 1y6iA1 PHE 174 HB3 -0.96 0.01 0.03 -0.04 3.06 2.11 1y6iA1 PHE 174 HD2 -0.86 0.01 0.03 -0.04 7.28 6.42 1y6iA1 PHE 174 HE2 -0.07 0.03 -0.06 -0.04 7.38 7.24 1y6iA1 PHE 174 HZ -0.49 -0.02 -0.11 -0.04 7.32 6.67 1y6iA1 THR 175 H -0.02 0.09 -0.21 -0.55 8.28 7.60 1y6iA1 THR 175 HA 0.06 0.06 0.36 -0.75 4.39 4.11 1y6iA1 THR 175 HB 0.05 0.04 0.07 -0.04 4.32 4.44 1y6iA1 THR 175 HG23 0.05 -0.01 0.04 -0.04 1.22 1.26 1y6iA1 LYS 176 H -0.10 0.28 -0.35 -0.55 8.42 7.70 1y6iA1 LYS 176 HA -0.00 0.15 0.78 -0.75 4.32 4.49 1y6iA1 LYS 176 HB2 -0.10 0.12 0.14 -0.04 1.87 1.98 1y6iA1 LYS 176 HB3 -0.05 0.01 0.05 -0.04 1.79 1.75 1y6iA1 LYS 176 HG2 -0.03 0.00 -0.00 -0.04 1.46 1.39 1y6iA1 LYS 176 HG3 -0.04 -0.14 -0.09 -0.04 1.46 1.14 1y6iA1 LYS 176 HD2 -0.05 -0.06 0.01 -0.04 1.69 1.55 1y6iA1 LYS 176 HD3 -0.09 0.14 0.08 -0.04 1.68 1.76 1y6iA1 LYS 176 HE2 -0.04 -0.05 0.01 -0.04 2.99 2.87 1y6iA1 LYS 176 HE3 -0.07 0.01 0.01 -0.04 2.99 2.90 1y6iA1 LEU 177 H -0.19 0.27 0.02 -0.55 8.37 7.92 1y6iA1 LEU 177 HA -0.06 0.10 0.35 -0.75 4.35 3.98 1y6iA1 LEU 177 HB2 -0.17 0.01 -0.03 -0.04 1.64 1.40 1y6iA1 LEU 177 HB3 -0.52 -0.05 0.07 -0.04 1.64 1.10 1y6iA1 LEU 177 HG 0.03 0.00 -0.33 -0.04 1.64 1.30 1y6iA1 LEU 177 HD13 -0.06 0.02 -0.22 -0.04 0.93 0.63 1y6iA1 LEU 177 HD23 -0.13 -0.02 -0.12 -0.04 0.89 0.58 1y6iA1 TRP 178 H -0.05 0.48 -0.07 -0.55 7.97 7.79 1y6iA1 TRP 178 HA -0.03 0.00 0.35 -0.75 4.62 4.19 1y6iA1 TRP 178 HB2 0.14 0.03 0.07 -0.04 3.23 3.43 1y6iA1 TRP 178 HB3 0.21 0.37 0.08 -0.04 3.23 3.85 1y6iA1 TRP 178 HD1 0.16 -0.04 -0.05 -0.04 7.22 7.24 1y6iA1 TRP 178 HE1 0.07 -0.11 -0.05 -0.04 10.20 10.07 1y6iA1 TRP 178 HE3 -0.13 0.04 -0.21 -0.04 7.59 7.25 1y6iA1 TRP 178 HZ2 -0.15 -0.11 -0.05 -0.04 7.44 7.09 1y6iA1 TRP 178 HZ3 -0.17 0.07 -0.11 -0.04 7.13 6.88 1y6iA1 TRP 178 HH2 0.31 -0.05 -0.06 -0.04 7.19 7.35 1y6iA1 PRO 179 HA 0.15 0.02 0.41 -0.51 4.44 4.51 1y6iA1 PRO 179 HB2 0.07 0.04 -0.04 -0.04 2.28 2.31 1y6iA1 PRO 179 HB3 0.10 -0.04 0.06 -0.04 2.02 2.10 1y6iA1 PRO 179 HG2 0.07 0.12 0.10 -0.04 2.03 2.27 1y6iA1 PRO 179 HG3 0.10 0.00 0.09 -0.04 2.03 2.18 1y6iA1 PRO 179 HD2 0.16 0.02 -0.46 -0.04 3.68 3.35 1y6iA1 PRO 179 HD3 0.27 0.03 0.00 -0.04 3.65 3.92 1y6iA1 LYS 180 H 0.07 0.37 -0.31 -0.55 8.42 8.00 1y6iA1 LYS 180 HA 0.02 -0.02 0.42 -0.75 4.32 3.99 1y6iA1 LYS 180 HB2 -0.00 0.04 0.13 -0.04 1.87 2.01 1y6iA1 LYS 180 HB3 -0.00 0.20 0.17 -0.04 1.79 2.12 1y6iA1 LYS 180 HG2 -0.03 -0.05 -0.02 -0.04 1.46 1.32 1y6iA1 LYS 180 HG3 -0.02 0.05 -0.14 -0.04 1.46 1.31 1y6iA1 LYS 180 HD2 0.00 0.01 0.13 -0.04 1.69 1.79 1y6iA1 LYS 180 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1y6iA1 LYS 180 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 1y6iA1 LYS 180 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 1y6iA1 ILE 181 H 0.03 0.35 -0.23 -0.55 8.25 7.85 1y6iA1 ILE 181 HA -0.01 0.25 0.67 -0.75 4.18 4.35 1y6iA1 ILE 181 HB -0.28 -0.01 -0.31 -0.04 1.89 1.25 1y6iA1 ILE 181 HG12 -0.14 0.08 -0.07 -0.04 1.49 1.32 1y6iA1 ILE 181 HG13 -1.08 -0.05 -0.23 -0.04 1.21 -0.20 1y6iA1 ILE 181 HG23 -0.11 0.05 -0.11 -0.04 0.93 0.72 1y6iA1 ILE 181 HD13 -1.12 -0.00 -0.11 -0.04 0.88 -0.39 1y6iA1 GLY 182 H 0.10 0.29 -0.43 -0.55 8.43 7.84 1y6iA1 GLY 182 HA2 0.16 -0.01 0.27 -0.51 4.01 3.92 1y6iA1 GLY 182 HA3 0.25 0.04 0.53 -0.51 4.01 4.33 1y6iA1 TRP 183 H 0.29 0.58 -0.06 -0.55 7.97 8.24 1y6iA1 TRP 183 HA 0.12 0.12 0.76 -0.75 4.62 4.87 1y6iA1 TRP 183 HB2 -0.17 -0.07 0.12 -0.04 3.23 3.07 1y6iA1 TRP 183 HB3 -0.26 -0.03 -0.02 -0.04 3.23 2.88 1y6iA1 TRP 183 HD1 0.06 0.12 -0.52 -0.04 7.22 6.84 1y6iA1 TRP 183 HE1 -0.61 0.44 0.08 -0.04 10.20 10.07 1y6iA1 TRP 183 HE3 -1.63 -0.08 -0.03 -0.04 7.59 5.81 1y6iA1 TRP 183 HZ2 -0.20 0.25 -0.13 -0.04 7.44 7.32 1y6iA1 TRP 183 HZ3 -0.33 -0.08 -0.02 -0.04 7.13 6.66 1y6iA1 TRP 183 HH2 0.04 0.02 -0.02 -0.04 7.19 7.19 1y6iA1 LYS 184 H 0.09 0.21 0.03 -0.55 8.42 8.20 1y6iA1 LYS 184 HA 0.13 0.05 0.41 -0.75 4.32 4.16 1y6iA1 LYS 184 HB2 -0.03 -0.00 0.07 -0.04 1.87 1.86 1y6iA1 LYS 184 HB3 0.02 0.08 -0.03 -0.04 1.79 1.82 1y6iA1 LYS 184 HG2 0.06 -0.01 -0.03 -0.04 1.46 1.44 1y6iA1 LYS 184 HG3 0.06 0.05 -0.10 -0.04 1.46 1.43 1y6iA1 LYS 184 HD2 -0.04 0.02 0.01 -0.04 1.69 1.64 1y6iA1 LYS 184 HD3 -0.00 -0.02 -0.01 -0.04 1.68 1.61 1y6iA1 LYS 184 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1y6iA1 LYS 184 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.94 1y6iA1 SER 185 H 0.11 0.12 0.15 -0.55 8.46 8.29 1y6iA1 SER 185 HA 0.08 0.03 0.34 -0.75 4.49 4.19 1y6iA1 SER 185 HB2 0.07 0.00 0.10 -0.04 3.95 4.09 1y6iA1 SER 185 HB3 0.07 0.00 -0.02 -0.04 3.93 3.94 1y6iA1 GLY 186 H -0.00 0.11 0.08 -0.55 8.43 8.08 1y6iA1 GLY 186 HA2 -0.02 -0.02 0.31 -0.51 4.01 3.78 1y6iA1 GLY 186 HA3 -0.01 0.14 0.47 -0.51 4.01 4.10 1y6iA1 ASN 187 H -0.02 0.55 -0.54 -0.55 8.53 7.97 1y6iA1 ASN 187 HA -0.05 0.15 0.80 -0.75 4.76 4.90 1y6iA1 ASN 187 HB2 -0.12 -0.01 0.01 -0.04 2.88 2.72 1y6iA1 ASN 187 HB3 -0.10 0.05 0.20 -0.04 2.79 2.89 1y6iA1 ASN 187 HD21 -1.17 0.23 0.08 -0.04 7.03 6.13 1y6iA1 ASN 187 HD22 -0.76 -0.04 0.04 -0.04 7.74 6.94 1y6iA1 VAL 188 H 0.01 0.48 -0.04 -0.55 8.24 8.14 1y6iA1 VAL 188 HA 0.07 0.08 0.82 -0.75 4.13 4.34 1y6iA1 VAL 188 HB -0.20 -0.10 0.01 -0.04 2.12 1.79 1y6iA1 VAL 188 HG13 -0.12 -0.03 -0.45 -0.04 0.97 0.33 1y6iA1 VAL 188 HG23 -0.07 0.06 -0.14 -0.04 0.95 0.76 1y6iA1 TRP 189 H -0.28 0.13 0.16 -0.55 7.97 7.43 1y6iA1 TRP 189 HA -0.12 0.23 0.96 -0.75 4.62 4.93 1y6iA1 TRP 189 HB2 -0.18 -0.14 -0.02 -0.04 3.23 2.85 1y6iA1 TRP 189 HB3 -0.11 0.06 -0.29 -0.04 3.23 2.85 1y6iA1 TRP 189 HD1 0.04 -0.05 -0.69 -0.04 7.22 6.48 1y6iA1 TRP 189 HE1 0.03 0.10 -0.15 -0.04 10.20 10.14 1y6iA1 TRP 189 HE3 0.00 -0.01 -0.14 -0.04 7.59 7.41 1y6iA1 TRP 189 HZ2 -0.10 0.07 -0.07 -0.04 7.44 7.30 1y6iA1 TRP 189 HZ3 -0.43 0.11 -0.06 -0.04 7.13 6.72 1y6iA1 TRP 189 HH2 -0.48 -0.01 -0.22 -0.04 7.19 6.44 1y6iA1 THR 190 H 0.14 0.04 0.20 -0.55 8.28 8.11 1y6iA1 THR 190 HA 0.22 0.24 0.96 -0.75 4.39 5.05 1y6iA1 THR 190 HB 0.19 0.04 0.06 -0.04 4.32 4.57 1y6iA1 THR 190 HG23 -0.02 0.00 -0.11 -0.04 1.22 1.06 1y6iA1 ARG 191 H 0.16 -0.14 0.17 -0.55 8.46 8.10 1y6iA1 ARG 191 HA 0.26 0.29 1.01 -0.75 4.34 5.15 1y6iA1 ARG 191 HB2 0.16 -0.02 0.10 -0.04 1.90 2.10 1y6iA1 ARG 191 HB3 0.35 0.05 0.05 -0.04 1.80 2.21 1y6iA1 ARG 191 HG2 0.16 0.10 -0.09 -0.04 1.67 1.80 1y6iA1 ARG 191 HG3 0.14 -0.19 -0.30 -0.04 1.67 1.27 1y6iA1 ARG 191 HD2 0.11 0.00 -0.03 -0.04 3.22 3.26 1y6iA1 ARG 191 HD3 0.14 -0.01 0.01 -0.04 3.22 3.33 1y6iA1 TRP 192 H -0.23 0.08 0.16 -0.55 7.97 7.44 1y6iA1 TRP 192 HA -0.19 0.20 0.56 -0.75 4.62 4.43 1y6iA1 TRP 192 HB2 -0.15 0.09 0.00 -0.04 3.23 3.12 1y6iA1 TRP 192 HB3 -0.06 0.13 -0.02 -0.04 3.23 3.24 1y6iA1 TRP 192 HD1 0.03 0.00 -0.24 -0.04 7.22 6.97 1y6iA1 TRP 192 HE1 0.03 0.01 -0.03 -0.04 10.20 10.17 1y6iA1 TRP 192 HE3 -0.06 0.28 -0.26 -0.04 7.59 7.52 1y6iA1 TRP 192 HZ2 0.02 -0.00 -0.02 -0.04 7.44 7.40 1y6iA1 TRP 192 HZ3 0.03 -0.02 -0.05 -0.04 7.13 7.04 1y6iA1 TRP 192 HH2 0.02 -0.01 -0.02 -0.04 7.19 7.14 1y6iA1 PRO 193 HA -0.71 0.05 0.51 -0.51 4.44 3.78 1y6iA1 PRO 193 HB2 -0.41 0.04 -0.09 -0.04 2.28 1.78 1y6iA1 PRO 193 HB3 -3.20 0.01 0.01 -0.04 2.02 -1.21 1y6iA1 PRO 193 HG2 -0.06 0.02 0.04 -0.04 2.03 1.99 1y6iA1 PRO 193 HG3 -0.47 0.04 0.00 -0.04 2.03 1.57 1y6iA1 PRO 193 HD2 -0.20 0.12 0.18 -0.04 3.68 3.74 1y6iA1 PRO 193 HD3 -0.94 0.15 0.07 -0.04 3.65 2.88 1y6iA1 LYS 194 H 0.01 0.26 0.16 -0.55 8.42 8.31 1y6iA1 LYS 194 HA 0.42 0.15 0.78 -0.75 4.32 4.91 1y6iA1 LYS 194 HB2 0.16 -0.03 0.09 -0.04 1.87 2.05 1y6iA1 LYS 194 HB3 0.07 0.09 -0.19 -0.04 1.79 1.72 1y6iA1 LYS 194 HG2 -0.35 0.01 -0.03 -0.04 1.46 1.05 1y6iA1 LYS 194 HG3 -0.13 0.02 -0.12 -0.04 1.46 1.19 1y6iA1 LYS 194 HD2 -0.02 0.00 -0.05 -0.04 1.69 1.59 1y6iA1 LYS 194 HD3 -0.15 0.00 -0.03 -0.04 1.68 1.46 1y6iA1 LYS 194 HE2 -0.24 -0.00 0.00 -0.04 2.99 2.71 1y6iA1 LYS 194 HE3 -0.10 0.02 -0.02 -0.04 2.99 2.85 1y6iA1 GLY 195 H 0.10 0.16 0.15 -0.55 8.43 8.29 1y6iA1 GLY 195 HA2 -0.10 0.03 0.36 -0.51 4.01 3.79 1y6iA1 GLY 195 HA3 -0.28 0.12 0.51 -0.51 4.01 3.85 1y6iA1 PHE 196 H -0.37 -0.04 -0.32 -0.55 8.34 7.05 1y6iA1 PHE 196 HA -0.18 0.29 0.79 -0.75 4.62 4.76 1y6iA1 PHE 196 HB2 -2.06 -0.08 -0.13 -0.04 3.15 0.83 1y6iA1 PHE 196 HB3 -0.82 0.02 -0.04 -0.04 3.06 2.18 1y6iA1 PHE 196 HD2 -0.40 -0.00 -0.14 -0.04 7.28 6.70 1y6iA1 PHE 196 HE2 -0.38 -0.08 -0.01 -0.04 7.38 6.87 1y6iA1 PHE 196 HZ -0.16 0.10 0.01 -0.04 7.32 7.23 1y6iA1 THR 197 H 0.34 0.28 0.06 -0.55 8.28 8.40 1y6iA1 THR 197 HA -0.01 0.15 0.79 -0.75 4.39 4.56 1y6iA1 THR 197 HB -0.38 0.06 0.24 -0.04 4.32 4.20 1y6iA1 THR 197 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.04 1y6iA1 TRP 198 H 0.36 0.23 -0.02 -0.55 7.97 7.99 1y6iA1 TRP 198 HA 0.15 0.21 0.57 -0.75 4.62 4.80 1y6iA1 TRP 198 HB2 0.14 0.04 0.11 -0.04 3.23 3.48 1y6iA1 TRP 198 HB3 0.20 -0.16 0.08 -0.04 3.23 3.31 1y6iA1 TRP 198 HD1 0.10 0.05 -0.23 -0.04 7.22 7.11 1y6iA1 TRP 198 HE1 -0.15 -0.01 -0.07 -0.04 10.20 9.93 1y6iA1 TRP 198 HE3 0.11 0.03 -0.04 -0.04 7.59 7.64 1y6iA1 TRP 198 HZ2 -0.27 -0.01 -0.12 -0.04 7.44 7.00 1y6iA1 TRP 198 HZ3 0.10 -0.01 -0.01 -0.04 7.13 7.17 1y6iA1 TRP 198 HH2 0.06 0.19 -0.33 -0.04 7.19 7.07 1y6iA1 ASP 199 H 0.20 0.50 -0.33 -0.55 8.40 8.23 1y6iA1 ASP 199 HA 0.41 0.15 0.49 -0.75 4.63 4.93 1y6iA1 ASP 199 HB2 0.22 -0.00 0.17 -0.04 2.71 3.06 1y6iA1 ASP 199 HB3 0.26 0.12 -0.01 -0.04 2.70 3.04 1y6iA1 LEU 200 H 0.16 0.21 0.12 -0.55 8.37 8.31 1y6iA1 LEU 200 HA -0.10 0.16 0.44 -0.75 4.35 4.10 1y6iA1 LEU 200 HB2 0.04 -0.01 0.10 -0.04 1.64 1.72 1y6iA1 LEU 200 HB3 -0.10 0.07 0.15 -0.04 1.64 1.72 1y6iA1 LEU 200 HG -0.05 -0.06 0.04 -0.04 1.64 1.53 1y6iA1 LEU 200 HD13 0.10 0.02 0.00 -0.04 0.93 1.02 1y6iA1 LEU 200 HD23 -0.57 0.01 0.02 -0.04 0.89 0.31 1y6iA1 SER 201 H 0.07 -0.02 -0.55 -0.55 8.46 7.41 1y6iA1 SER 201 HA -0.00 0.15 0.65 -0.75 4.49 4.53 1y6iA1 SER 201 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 1y6iA1 SER 201 HB3 0.03 -0.05 0.01 -0.04 3.93 3.88 1y6iA1 ALA 202 H 0.07 0.26 -0.16 -0.55 8.40 8.03 1y6iA1 ALA 202 HA -0.11 0.04 0.48 -0.75 4.34 3.99 1y6iA1 ALA 202 HB3 -0.01 -0.01 0.15 -0.04 1.41 1.50 1y6iA1 PRO 203 HA 0.00 0.02 0.41 -0.51 4.44 4.37 1y6iA1 PRO 203 HB2 0.07 0.07 -0.13 -0.04 2.28 2.25 1y6iA1 PRO 203 HB3 0.02 0.13 0.12 -0.04 2.02 2.24 1y6iA1 PRO 203 HG2 0.03 0.05 -0.23 -0.04 2.03 1.84 1y6iA1 PRO 203 HG3 -0.02 -0.00 0.04 -0.04 2.03 2.01 1y6iA1 PRO 203 HD2 -0.41 0.08 0.19 -0.04 3.68 3.50 1y6iA1 PRO 203 HD3 -0.18 0.06 0.20 -0.04 3.65 3.69 1y6iA1 GLN 204 H 0.01 0.07 0.18 -0.55 8.47 8.18 1y6iA1 GLN 204 HA 0.02 0.10 0.56 -0.75 4.36 4.28 1y6iA1 GLN 204 HB2 -0.02 -0.02 0.19 -0.04 2.15 2.26 1y6iA1 GLN 204 HB3 0.00 -0.02 0.13 -0.04 2.02 2.09 1y6iA1 GLN 204 HG2 0.02 -0.01 -0.10 -0.04 2.40 2.26 1y6iA1 GLN 204 HG3 -0.01 0.03 0.17 -0.04 2.39 2.54 1y6iA1 GLN 204 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.88 1y6iA1 GLN 204 HE22 -0.02 0.05 0.02 -0.04 7.69 7.70 1y6iA1 GLY 205 H 0.20 0.71 0.38 -0.55 8.43 9.17 1y6iA1 GLY 205 HA2 0.06 -0.06 0.30 -0.51 4.01 3.79 1y6iA1 GLY 205 HA3 -0.02 0.08 0.44 -0.51 4.01 4.00 1y6iA1 HIS 206 H 0.32 0.48 -0.22 -0.55 8.41 8.44 1y6iA1 HIS 206 HA -0.00 0.18 0.32 -0.75 4.63 4.37 1y6iA1 HIS 206 HB2 0.13 0.21 0.07 -0.04 3.26 3.63 1y6iA1 HIS 206 HB3 0.04 -0.11 0.00 -0.04 3.20 3.09 1y6iA1 HIS 206 HD2 -0.15 0.12 -0.05 -0.04 6.97 6.84 1y6iA1 HIS 206 HE1 0.32 0.25 0.14 -0.04 7.75 8.42 1y6iA1 LEU 207 H -0.31 0.08 -0.21 -0.55 8.37 7.39 1y6iA1 LEU 207 HA -0.30 0.13 0.51 -0.75 4.35 3.93 1y6iA1 LEU 207 HB2 -1.32 -0.01 -0.07 -0.04 1.64 0.19 1y6iA1 LEU 207 HB3 -0.79 -0.07 -0.01 -0.04 1.64 0.73 1y6iA1 LEU 207 HG -0.51 0.07 -0.28 -0.04 1.64 0.88 1y6iA1 LEU 207 HD13 -0.08 -0.01 -0.14 -0.04 0.93 0.66 1y6iA1 LEU 207 HD23 -0.28 0.04 -0.17 -0.04 0.89 0.44 1y6iA1 PRO 208 HA -0.70 0.01 0.32 -0.51 4.44 3.56 1y6iA1 PRO 208 HB2 -0.31 0.09 -0.15 -0.04 2.28 1.86 1y6iA1 PRO 208 HB3 -0.55 0.04 0.04 -0.04 2.02 1.50 1y6iA1 PRO 208 HG2 -1.71 0.00 -0.01 -0.04 2.03 0.26 1y6iA1 PRO 208 HG3 -2.98 0.05 -0.05 -0.04 2.03 -0.99 1y6iA1 PRO 208 HD2 -1.31 0.06 0.07 -0.04 3.68 2.46 1y6iA1 PRO 208 HD3 -1.20 0.00 0.27 -0.04 3.65 2.69 1y6iA1 LEU 209 H -0.16 0.05 0.10 -0.55 8.37 7.81 1y6iA1 LEU 209 HA -0.32 0.26 0.47 -0.75 4.35 4.00 1y6iA1 LEU 209 HB2 -0.15 -0.06 -0.01 -0.04 1.64 1.39 1y6iA1 LEU 209 HB3 -0.63 -0.00 -0.15 -0.04 1.64 0.82 1y6iA1 LEU 209 HG -0.36 -0.08 0.01 -0.04 1.64 1.16 1y6iA1 LEU 209 HD13 -0.91 -0.02 -0.08 -0.04 0.93 -0.12 1y6iA1 LEU 209 HD23 -1.20 0.07 -0.04 -0.04 0.89 -0.32 1y6iA1 LEU 210 H -1.27 0.29 0.05 -0.55 8.37 6.89 1y6iA1 LEU 210 HA -0.11 0.12 0.72 -0.75 4.35 4.32 1y6iA1 LEU 210 HB2 0.19 0.03 0.08 -0.04 1.64 1.90 1y6iA1 LEU 210 HB3 -0.05 -0.04 -0.05 -0.04 1.64 1.45 1y6iA1 LEU 210 HG 0.39 0.10 -0.36 -0.04 1.64 1.73 1y6iA1 LEU 210 HD13 0.11 -0.02 -0.09 -0.04 0.93 0.89 1y6iA1 LEU 210 HD23 -0.09 0.01 -0.11 -0.04 0.89 0.66 1y6iA1 ASN 211 H -0.37 0.18 0.02 -0.55 8.53 7.82 1y6iA1 ASN 211 HA -1.01 0.04 0.46 -0.75 4.76 3.49 1y6iA1 ASN 211 HB2 -1.38 0.13 0.17 -0.04 2.88 1.76 1y6iA1 ASN 211 HB3 -0.63 -0.03 0.21 -0.04 2.79 2.30 1y6iA1 ASN 211 HD21 -1.11 0.57 0.19 -0.04 7.03 6.63 1y6iA1 ASN 211 HD22 -1.15 0.49 0.12 -0.04 7.74 7.15 1y6iA1 GLN 212 H -0.45 0.22 0.20 -0.55 8.47 7.89 1y6iA1 GLN 212 HA -0.26 0.24 0.72 -0.75 4.36 4.30 1y6iA1 GLN 212 HB2 -0.27 0.06 0.02 -0.04 2.15 1.92 1y6iA1 GLN 212 HB3 -0.16 -0.09 0.09 -0.04 2.02 1.82 1y6iA1 GLN 212 HG2 -0.58 0.18 -0.04 -0.04 2.40 1.91 1y6iA1 GLN 212 HG3 -0.81 0.02 -0.06 -0.04 2.39 1.50 1y6iA1 GLN 212 HE21 0.02 -0.15 -0.16 -0.04 6.97 6.64 1y6iA1 GLN 212 HE22 -0.29 0.34 -0.20 -0.04 7.69 7.49 1y6iA1 LEU 213 H -0.44 0.06 -0.21 -0.55 8.37 7.22 1y6iA1 LEU 213 HA -0.23 0.05 0.43 -0.75 4.35 3.85 1y6iA1 LEU 213 HB2 -0.37 -0.01 0.10 -0.04 1.64 1.32 1y6iA1 LEU 213 HB3 -0.42 -0.00 0.05 -0.04 1.64 1.22 1y6iA1 LEU 213 HG -0.45 0.01 -0.30 -0.04 1.64 0.85 1y6iA1 LEU 213 HD13 -0.22 -0.01 -0.08 -0.04 0.93 0.58 1y6iA1 LEU 213 HD23 -0.63 0.04 -0.04 -0.04 0.89 0.22 1y6iA1 ARG 214 H -0.29 0.15 -0.32 -0.55 8.46 7.44 1y6iA1 ARG 214 HA -0.23 0.23 0.76 -0.75 4.34 4.36 1y6iA1 ARG 214 HB2 -0.22 0.02 0.04 -0.04 1.90 1.70 1y6iA1 ARG 214 HB3 -0.17 -0.05 0.17 -0.04 1.80 1.70 1y6iA1 ARG 214 HG2 -0.50 0.04 -0.07 -0.04 1.67 1.10 1y6iA1 ARG 214 HG3 -0.64 -0.05 -0.10 -0.04 1.67 0.84 1y6iA1 ARG 214 HD2 -1.07 0.02 -0.06 -0.04 3.22 2.06 1y6iA1 ARG 214 HD3 -0.43 0.09 -0.02 -0.04 3.22 2.82 1y6iA1 GLY 215 H -0.15 0.51 -0.35 -0.55 8.43 7.90 1y6iA1 GLY 215 HA2 -0.04 0.08 0.36 -0.51 4.01 3.90 1y6iA1 GLY 215 HA3 -0.07 0.13 0.63 -0.51 4.01 4.19 1y6iA1 VAL 216 H -0.10 0.18 0.16 -0.55 8.24 7.93 1y6iA1 VAL 216 HA -0.16 0.16 0.28 -0.75 4.13 3.66 1y6iA1 VAL 216 HB -1.82 -0.00 0.14 -0.04 2.12 0.39 1y6iA1 VAL 216 HG13 -0.09 0.01 0.04 -0.04 0.97 0.90 1y6iA1 VAL 216 HG23 -0.19 0.02 -0.06 -0.04 0.95 0.68 1y6iA1 ARG 217 H -0.14 0.24 -0.25 -0.55 8.46 7.77 1y6iA1 ARG 217 HA -0.16 0.09 0.36 -0.75 4.34 3.87 1y6iA1 ARG 217 HB2 -0.15 0.06 0.10 -0.04 1.90 1.87 1y6iA1 ARG 217 HB3 -0.05 -0.00 0.04 -0.04 1.80 1.75 1y6iA1 ARG 217 HG2 -0.68 -0.02 -0.01 -0.04 1.67 0.91 1y6iA1 ARG 217 HG3 -0.40 -0.03 -0.04 -0.04 1.67 1.16 1y6iA1 ARG 217 HD2 -0.67 0.04 0.00 -0.04 3.22 2.55 1y6iA1 ARG 217 HD3 -0.26 -0.01 0.03 -0.04 3.22 2.94 1y6iA1 VAL 218 H -0.07 0.24 -0.13 -0.55 8.24 7.73 1y6iA1 VAL 218 HA 0.01 0.05 0.48 -0.75 4.13 3.92 1y6iA1 VAL 218 HB -0.08 0.09 -0.01 -0.04 2.12 2.08 1y6iA1 VAL 218 HG13 -0.09 0.02 -0.28 -0.04 0.97 0.58 1y6iA1 VAL 218 HG23 -0.00 0.00 -0.35 -0.04 0.95 0.56 1y6iA1 ALA 219 H -0.17 0.15 -0.30 -0.55 8.40 7.53 1y6iA1 ALA 219 HA -0.45 0.08 0.43 -0.75 4.34 3.65 1y6iA1 ALA 219 HB3 -0.12 0.04 0.03 -0.04 1.41 1.32 1y6iA1 GLU 220 H -0.25 0.58 -0.04 -0.55 8.60 8.35 1y6iA1 GLU 220 HA -0.34 0.05 0.35 -0.75 4.29 3.58 1y6iA1 GLU 220 HB2 0.16 -0.00 0.08 -0.04 2.09 2.28 1y6iA1 GLU 220 HB3 -0.05 0.04 0.13 -0.04 1.99 2.08 1y6iA1 GLU 220 HG2 0.09 0.02 -0.21 -0.04 2.34 2.20 1y6iA1 GLU 220 HG3 0.25 0.01 0.01 -0.04 2.34 2.57 1y6iA1 SER 221 H -0.08 0.50 -0.21 -0.55 8.46 8.12 1y6iA1 SER 221 HA 0.05 0.03 0.28 -0.75 4.49 4.11 1y6iA1 SER 221 HB2 0.03 0.02 0.15 -0.04 3.95 4.11 1y6iA1 SER 221 HB3 0.08 -0.00 -0.06 -0.04 3.93 3.91 1y6iA1 LEU 222 H -0.16 0.42 -0.36 -0.55 8.37 7.73 1y6iA1 LEU 222 HA 0.16 0.07 0.53 -0.75 4.35 4.36 1y6iA1 LEU 222 HB2 -0.14 0.00 0.08 -0.04 1.64 1.55 1y6iA1 LEU 222 HB3 -0.38 0.09 0.16 -0.04 1.64 1.46 1y6iA1 LEU 222 HG 0.13 -0.01 -0.20 -0.04 1.64 1.52 1y6iA1 LEU 222 HD13 0.07 -0.01 0.01 -0.04 0.93 0.96 1y6iA1 LEU 222 HD23 -0.96 -0.02 -0.06 -0.04 0.89 -0.20 1y6iA1 TYR 223 H -0.30 0.67 -0.04 -0.55 8.29 8.07 1y6iA1 TYR 223 HA -0.00 0.01 0.37 -0.75 4.56 4.18 1y6iA1 TYR 223 HB2 -0.92 0.06 0.05 -0.04 3.06 2.21 1y6iA1 TYR 223 HB3 -0.29 -0.04 0.06 -0.04 2.98 2.66 1y6iA1 TYR 223 HD2 -0.96 -0.03 -0.16 -0.04 7.15 5.95 1y6iA1 TYR 223 HE2 -0.03 -0.04 -0.10 -0.04 6.85 6.63 1y6iA1 ARG 224 H 0.15 0.37 -0.40 -0.55 8.46 8.03 1y6iA1 ARG 224 HA 0.36 0.10 0.62 -0.75 4.34 4.67 1y6iA1 ARG 224 HB2 0.15 0.05 0.03 -0.04 1.90 2.10 1y6iA1 ARG 224 HB3 0.19 -0.07 0.08 -0.04 1.80 1.95 1y6iA1 ARG 224 HG2 0.41 -0.02 -0.05 -0.04 1.67 1.97 1y6iA1 ARG 224 HG3 0.25 0.05 -0.05 -0.04 1.67 1.87 1y6iA1 ARG 224 HD2 0.17 -0.04 -0.12 -0.04 3.22 3.20 1y6iA1 ARG 224 HD3 0.19 -0.02 -0.03 -0.04 3.22 3.31 1y6iA1 HIS 225 H 0.45 0.28 -0.59 -0.55 8.41 8.00 1y6iA1 HIS 225 HA 0.08 0.09 0.40 -0.75 4.63 4.45 1y6iA1 HIS 225 HB2 0.14 0.18 0.20 -0.04 3.26 3.74 1y6iA1 HIS 225 HB3 -0.11 -0.14 0.05 -0.04 3.20 2.96 1y6iA1 HIS 225 HD2 0.05 0.16 0.02 -0.04 6.97 7.15 1y6iA1 HIS 225 HE1 -0.01 -0.16 -0.08 -0.04 7.75 7.45 1y6iA1 PRO 226 HA 0.11 0.09 0.36 -0.51 4.44 4.50 1y6iA1 PRO 226 HB2 0.03 -0.02 0.06 -0.04 2.28 2.31 1y6iA1 PRO 226 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 1y6iA1 PRO 226 HG2 -0.13 -0.03 0.10 -0.04 2.03 1.93 1y6iA1 PRO 226 HG3 -0.12 0.07 0.11 -0.04 2.03 2.04 1y6iA1 PRO 226 HD2 -0.85 0.15 0.25 -0.04 3.68 3.19 1y6iA1 PRO 226 HD3 -0.14 0.20 0.23 -0.04 3.65 3.89 1y6iA1 VAL 227 H 0.32 0.17 -0.41 -0.55 8.24 7.77 1y6iA1 VAL 227 HA 0.14 0.03 0.26 -0.75 4.13 3.80 1y6iA1 VAL 227 HB -0.23 -0.06 0.08 -0.04 2.12 1.87 1y6iA1 VAL 227 HG13 -1.63 0.02 -0.10 -0.04 0.97 -0.79 1y6iA1 VAL 227 HG23 -0.32 -0.01 -0.10 -0.04 0.95 0.48 1y6iA1 TRP 228 H -0.42 0.41 -0.25 -0.55 7.97 7.16 1y6iA1 TRP 228 HA 0.46 0.01 0.27 -0.75 4.62 4.61 1y6iA1 TRP 228 HB2 0.21 0.08 0.04 -0.04 3.23 3.52 1y6iA1 TRP 228 HB3 0.25 -0.03 -0.01 -0.04 3.23 3.40 1y6iA1 TRP 228 HD1 0.20 0.29 -0.03 -0.04 7.22 7.65 1y6iA1 TRP 228 HE1 0.15 0.70 0.14 -0.04 10.20 11.15 1y6iA1 TRP 228 HE3 -0.20 -0.00 -0.09 -0.04 7.59 7.25 1y6iA1 TRP 228 HZ2 0.01 0.03 -0.10 -0.04 7.44 7.33 1y6iA1 TRP 228 HZ3 -0.88 -0.00 -0.08 -0.04 7.13 6.12 1y6iA1 TRP 228 HH2 -0.01 -0.03 -0.06 -0.04 7.19 7.05 1y6iA1 SER 229 H 0.32 0.23 -0.10 -0.55 8.46 8.37 1y6iA1 SER 229 HA 0.21 0.03 0.51 -0.75 4.49 4.48 1y6iA1 SER 229 HB2 0.15 0.07 0.08 -0.04 3.95 4.21 1y6iA1 SER 229 HB3 0.10 0.01 -0.04 -0.04 3.93 3.97 1y6iA1 GLN 230 H 0.15 0.46 -0.23 -0.55 8.47 8.31 1y6iA1 GLN 230 HA -0.04 0.03 0.41 -0.75 4.36 4.00 1y6iA1 GLN 230 HB2 0.06 0.21 0.06 -0.04 2.15 2.45 1y6iA1 GLN 230 HB3 0.16 0.01 0.08 -0.04 2.02 2.22 1y6iA1 GLN 230 HG2 -0.32 0.02 -0.05 -0.04 2.40 2.00 1y6iA1 GLN 230 HG3 -0.07 -0.01 0.03 -0.04 2.39 2.30 1y6iA1 GLN 230 HE21 0.10 -0.10 -0.02 -0.04 6.97 6.91 1y6iA1 GLN 230 HE22 -0.14 0.04 -0.05 -0.04 7.69 7.50 1y6iA1 TYR 231 H 0.35 0.56 -0.19 -0.55 8.29 8.46 1y6iA1 TYR 231 HA -0.12 0.19 0.84 -0.75 4.56 4.72 1y6iA1 TYR 231 HB2 0.30 0.06 0.06 -0.04 3.06 3.44 1y6iA1 TYR 231 HB3 -0.21 -0.02 0.15 -0.04 2.98 2.85 1y6iA1 TYR 231 HD2 -0.36 0.09 0.02 -0.04 7.15 6.86 1y6iA1 TYR 231 HE2 -0.12 -0.06 -0.09 -0.04 6.85 6.54 1y6iA1 GLY 232 H 0.08 0.30 -0.39 -0.55 8.43 7.88 1y6iA1 GLY 232 HA2 0.01 0.01 0.31 -0.51 4.01 3.83 1y6iA1 GLY 232 HA3 -0.12 0.05 0.39 -0.51 4.01 3.82 1y6iA1 TRP 233 H 0.39 0.56 -0.06 -0.55 7.97 8.31 1y6iA1 TRP 233 HA 0.00 0.17 0.45 -0.75 4.62 4.49 1y6iA1 TRP 233 HB2 0.50 -0.03 0.07 -0.04 3.23 3.73 1y6iA1 TRP 233 HB3 0.14 -0.06 0.02 -0.04 3.23 3.28 1y6iA1 TRP 233 HD1 0.39 0.06 -0.10 -0.04 7.22 7.52 1y6iA1 TRP 233 HE1 0.65 -0.02 -0.03 -0.04 10.20 10.75 1y6iA1 TRP 233 HE3 -0.38 0.02 -0.05 -0.04 7.59 7.14 1y6iA1 TRP 233 HZ2 -0.39 0.03 -0.01 -0.04 7.44 7.03 1y6iA1 TRP 233 HZ3 -2.58 -0.00 -0.06 -0.04 7.13 4.45 1y6iA1 TRP 233 HH2 -0.71 -0.04 -0.04 -0.04 7.19 6.36