============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. PHE 27 1.000 39.796 4.134 39.012 -99.200 -91.000 HIS 32 0.900 39.367 3.307 33.589 -99.200 -91.000 TRP 36 1.040 28.034 11.278 38.325 -99.200 -91.000 TRP6 36 1.020 28.282 10.908 40.647 -99.200 -91.000 TRP 47 1.040 24.601 6.479 31.494 -99.200 -91.000 TRP6 47 1.020 24.003 8.135 29.923 -99.200 -91.000 TYR 57 0.840 28.864 13.331 23.741 -99.200 -91.000 TYR 60 0.840 24.805 16.069 30.897 -99.200 -91.000 PHE 68 1.000 20.373 15.513 37.408 -99.200 -91.000 PHE 78 1.000 38.415 14.552 44.520 -99.200 -91.000 TYR 80 0.840 33.875 17.997 41.605 -99.200 -91.000 HIS 84 0.900 22.262 23.521 39.361 -99.200 -91.000 TYR 94 0.840 21.106 10.449 41.914 -99.200 -91.000 TYR 95 0.840 24.411 2.715 43.265 -99.200 -91.000 PHE 110 1.000 28.587 2.020 32.880 -99.200 -91.000 TRP 113 1.040 29.045 -0.569 39.053 -99.200 -91.000 TRP6 113 1.020 26.973 0.367 38.404 -99.200 -91.000 PHE 132 1.000 2.664 29.367 67.301 -99.200 -91.000 TYR 155 0.840 9.227 32.347 57.244 -99.200 -91.000 PHE 156 1.000 12.898 26.259 52.132 -99.200 -91.000 TRP 164 1.040 2.744 45.239 63.611 -99.200 -91.000 TRP6 164 1.020 1.925 43.850 65.342 -99.200 -91.000 HIS 174 0.900 12.529 48.656 65.832 -99.200 -91.000 PHE 176 1.000 13.647 42.420 66.059 -99.200 -91.000 TYR 186 0.840 14.886 30.610 55.875 -99.200 -91.000 TYR 204 0.840 -2.177 47.995 69.583 -99.200 -91.000 HIS 210 0.900 5.982 31.701 52.948 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqjH1 GLU 1 HA 0.01 -0.06 0.14 -0.75 4.29 3.63 2oqjH1 GLU 1 HB2 0.01 0.01 -0.04 -0.04 2.09 2.03 2oqjH1 GLU 1 HB3 0.00 -0.02 0.04 -0.04 1.99 1.97 2oqjH1 GLU 1 HG2 0.00 0.00 0.02 -0.04 2.34 2.32 2oqjH1 GLU 1 HG3 0.00 -0.02 0.04 -0.04 2.34 2.33 2oqjH1 VAL 2 H -0.00 0.03 0.04 -0.55 8.24 7.76 2oqjH1 VAL 2 HA 0.10 0.14 0.39 -0.75 4.13 4.01 2oqjH1 VAL 2 HB -0.10 -0.05 0.09 -0.04 2.12 2.03 2oqjH1 VAL 2 HG13 -0.33 -0.01 -0.24 -0.04 0.97 0.35 2oqjH1 VAL 2 HG23 -0.11 0.01 -0.00 -0.04 0.95 0.81 2oqjH1 GLN 3 H 0.12 0.31 0.29 -0.55 8.47 8.65 2oqjH1 GLN 3 HA 0.06 0.19 0.93 -0.75 4.36 4.78 2oqjH1 GLN 3 HB2 0.05 -0.08 0.10 -0.04 2.15 2.17 2oqjH1 GLN 3 HB3 0.05 0.01 0.01 -0.04 2.02 2.05 2oqjH1 GLN 3 HG2 0.04 -0.03 0.01 -0.04 2.40 2.38 2oqjH1 GLN 3 HG3 0.04 0.16 -0.34 -0.04 2.39 2.21 2oqjH1 GLN 3 HE21 0.02 -0.07 -0.01 -0.04 6.97 6.87 2oqjH1 GLN 3 HE22 0.03 -0.00 -0.04 -0.04 7.69 7.63 2oqjH1 LEU 4 H 0.07 0.33 0.20 -0.55 8.37 8.42 2oqjH1 LEU 4 HA 0.03 0.23 0.81 -0.75 4.35 4.67 2oqjH1 LEU 4 HB2 0.05 0.02 -0.25 -0.04 1.64 1.42 2oqjH1 LEU 4 HB3 -0.01 -0.07 -0.03 -0.04 1.64 1.49 2oqjH1 LEU 4 HG 0.14 0.07 -0.17 -0.04 1.64 1.64 2oqjH1 LEU 4 HD13 0.00 -0.02 -0.59 -0.04 0.93 0.28 2oqjH1 LEU 4 HD23 -0.10 0.01 -0.27 -0.04 0.89 0.49 2oqjH1 VAL 5 H 0.02 0.55 0.28 -0.55 8.24 8.54 2oqjH1 VAL 5 HA 0.07 0.03 0.78 -0.75 4.13 4.26 2oqjH1 VAL 5 HB 0.05 0.09 -0.06 -0.04 2.12 2.16 2oqjH1 VAL 5 HG13 0.05 -0.00 -0.03 -0.04 0.97 0.94 2oqjH1 VAL 5 HG23 0.05 0.02 -0.01 -0.04 0.95 0.98 2oqjH1 GLU 6 H 0.10 0.05 0.20 -0.55 8.60 8.41 2oqjH1 GLU 6 HA 0.16 0.29 1.02 -0.75 4.29 5.00 2oqjH1 GLU 6 HB2 0.14 -0.03 0.01 -0.04 2.09 2.17 2oqjH1 GLU 6 HB3 0.24 0.04 0.10 -0.04 1.99 2.33 2oqjH1 GLU 6 HG2 0.44 0.10 -0.05 -0.04 2.34 2.79 2oqjH1 GLU 6 HG3 0.15 0.02 0.03 -0.04 2.34 2.50 2oqjH1 SER 7 H 0.11 0.62 0.42 -0.55 8.46 9.07 2oqjH1 SER 7 HA 0.03 0.04 0.31 -0.75 4.49 4.11 2oqjH1 SER 7 HB2 0.01 -0.01 0.15 -0.04 3.95 4.05 2oqjH1 SER 7 HB3 0.03 0.15 0.08 -0.04 3.93 4.15 2oqjH1 GLY 8 H -0.01 0.19 0.15 -0.55 8.43 8.21 2oqjH1 GLY 8 HA2 -0.05 0.05 0.40 -0.51 4.01 3.90 2oqjH1 GLY 8 HA3 -0.07 0.18 0.94 -0.51 4.01 4.55 2oqjH1 GLY 9 H -0.04 -0.06 -0.02 -0.55 8.43 7.77 2oqjH1 GLY 9 HA2 -0.11 0.00 0.16 -0.51 4.01 3.55 2oqjH1 GLY 9 HA3 -0.05 0.02 0.18 -0.51 4.01 3.65 2oqjH1 GLY 10 H -0.07 0.19 0.33 -0.55 8.43 8.33 2oqjH1 GLY 10 HA2 -0.04 0.02 0.35 -0.51 4.01 3.84 2oqjH1 GLY 10 HA3 -0.06 0.11 0.52 -0.51 4.01 4.08 2oqjH1 LEU 11 H -0.05 0.16 0.19 -0.55 8.37 8.11 2oqjH1 LEU 11 HA -0.04 0.29 0.95 -0.75 4.35 4.79 2oqjH1 LEU 11 HB2 -0.06 -0.04 0.19 -0.04 1.64 1.69 2oqjH1 LEU 11 HB3 -0.07 0.02 -0.04 -0.04 1.64 1.51 2oqjH1 LEU 11 HG -0.04 0.06 0.03 -0.04 1.64 1.65 2oqjH1 LEU 11 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.78 2oqjH1 LEU 11 HD23 -0.05 -0.00 -0.01 -0.04 0.89 0.79 2oqjH1 VAL 12 H -0.04 0.59 0.27 -0.55 8.24 8.51 2oqjH1 VAL 12 HA -0.06 0.16 0.84 -0.75 4.13 4.32 2oqjH1 VAL 12 HB -0.04 -0.07 -0.17 -0.04 2.12 1.79 2oqjH1 VAL 12 HG13 -0.04 0.08 -0.23 -0.04 0.97 0.74 2oqjH1 VAL 12 HG23 -0.09 0.01 -0.35 -0.04 0.95 0.48 2oqjH1 LYS 13 H -0.05 0.14 0.10 -0.55 8.42 8.05 2oqjH1 LYS 13 HA -0.02 0.12 0.77 -0.75 4.32 4.43 2oqjH1 LYS 13 HB2 -0.01 -0.07 0.11 -0.04 1.87 1.87 2oqjH1 LYS 13 HB3 0.04 0.13 0.06 -0.04 1.79 1.98 2oqjH1 LYS 13 HG2 -0.12 0.25 0.04 -0.04 1.46 1.59 2oqjH1 LYS 13 HG3 -0.15 -0.12 -0.09 -0.04 1.46 1.06 2oqjH1 LYS 13 HD2 -0.57 -0.05 0.01 -0.04 1.69 1.03 2oqjH1 LYS 13 HD3 -0.85 0.03 -0.07 -0.04 1.68 0.75 2oqjH1 LYS 13 HE2 -0.30 -0.00 -0.07 -0.04 2.99 2.58 2oqjH1 LYS 13 HE3 -0.34 -0.03 -0.05 -0.04 2.99 2.52 2oqjH1 ALA 14 H 0.02 0.47 0.01 -0.55 8.40 8.35 2oqjH1 ALA 14 HA 0.03 0.10 0.26 -0.75 4.34 3.97 2oqjH1 ALA 14 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 2oqjH1 GLY 15 H 0.04 0.66 0.16 -0.55 8.43 8.74 2oqjH1 GLY 15 HA2 0.04 -0.05 0.33 -0.51 4.01 3.82 2oqjH1 GLY 15 HA3 0.05 0.16 0.78 -0.51 4.01 4.49 2oqjH1 GLY 16 H 0.05 0.59 -0.28 -0.55 8.43 8.25 2oqjH1 GLY 16 HA2 0.06 0.03 0.41 -0.51 4.01 4.00 2oqjH1 GLY 16 HA3 0.04 0.06 0.35 -0.51 4.01 3.95 2oqjH1 SER 17 H 0.00 0.15 0.23 -0.55 8.46 8.30 2oqjH1 SER 17 HA -0.11 0.32 1.09 -0.75 4.49 5.04 2oqjH1 SER 17 HB2 -0.04 -0.05 -0.01 -0.04 3.95 3.81 2oqjH1 SER 17 HB3 -0.16 0.07 0.15 -0.04 3.93 3.95 2oqjH1 LEU 18 H -0.33 0.79 0.40 -0.55 8.37 8.68 2oqjH1 LEU 18 HA -0.17 0.08 0.48 -0.75 4.35 3.99 2oqjH1 LEU 18 HB2 -0.17 0.06 -0.23 -0.04 1.64 1.26 2oqjH1 LEU 18 HB3 -0.30 -0.05 -0.07 -0.04 1.64 1.18 2oqjH1 LEU 18 HG -0.22 0.01 -0.20 -0.04 1.64 1.18 2oqjH1 LEU 18 HD13 -0.12 0.05 0.02 -0.04 0.93 0.84 2oqjH1 LEU 18 HD23 -0.20 -0.02 -0.19 -0.04 0.89 0.44 2oqjH1 ILE 19 H -0.18 0.26 0.14 -0.55 8.25 7.92 2oqjH1 ILE 19 HA -0.30 0.30 1.15 -0.75 4.18 4.58 2oqjH1 ILE 19 HB -0.11 -0.01 0.10 -0.04 1.89 1.83 2oqjH1 ILE 19 HG12 -0.17 -0.02 -0.05 -0.04 1.49 1.21 2oqjH1 ILE 19 HG13 -0.23 -0.08 -0.49 -0.04 1.21 0.36 2oqjH1 ILE 19 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.63 2oqjH1 ILE 19 HD13 -0.08 0.01 -0.07 -0.04 0.88 0.69 2oqjH1 LEU 20 H -0.35 0.68 0.33 -0.55 8.37 8.49 2oqjH1 LEU 20 HA -0.14 0.23 1.03 -0.75 4.35 4.71 2oqjH1 LEU 20 HB2 -0.79 -0.07 0.03 -0.04 1.64 0.77 2oqjH1 LEU 20 HB3 -0.23 0.02 0.05 -0.04 1.64 1.44 2oqjH1 LEU 20 HG -0.54 0.04 -0.19 -0.04 1.64 0.91 2oqjH1 LEU 20 HD13 -0.76 -0.01 -0.13 -0.04 0.93 -0.00 2oqjH1 LEU 20 HD23 -0.24 0.00 -0.31 -0.04 0.89 0.30 2oqjH1 SER 21 H 0.04 0.66 0.45 -0.55 8.46 9.06 2oqjH1 SER 21 HA 0.05 0.31 0.99 -0.75 4.49 5.08 2oqjH1 SER 21 HB2 -0.40 -0.01 0.11 -0.04 3.95 3.61 2oqjH1 SER 21 HB3 0.01 -0.01 -0.06 -0.04 3.93 3.83 2oqjH1 CYS 22 H 0.01 0.42 0.34 -0.55 8.50 8.72 2oqjH1 CYS 22 HA 0.09 0.23 0.93 -0.75 4.58 5.07 2oqjH1 CYS 22 HB2 -0.21 -0.01 -0.17 -0.04 2.97 2.54 2oqjH1 CYS 22 HB3 -0.10 -0.06 0.12 -0.04 2.97 2.89 2oqjH1 GLY 23 H 0.08 0.64 0.35 -0.55 8.43 8.95 2oqjH1 GLY 23 HA2 -0.07 0.31 1.08 -0.51 4.01 4.83 2oqjH1 GLY 23 HA3 0.14 0.03 0.39 -0.51 4.01 4.06 2oqjH1 VAL 24 H -0.30 0.34 0.30 -0.55 8.24 8.03 2oqjH1 VAL 24 HA -0.07 0.21 1.13 -0.75 4.13 4.65 2oqjH1 VAL 24 HB -0.44 0.11 0.04 -0.04 2.12 1.79 2oqjH1 VAL 24 HG13 -0.17 -0.02 -0.25 -0.04 0.97 0.49 2oqjH1 VAL 24 HG23 -0.67 0.01 -0.05 -0.04 0.95 0.20 2oqjH1 SER 25 H 0.02 0.79 0.33 -0.55 8.46 9.05 2oqjH1 SER 25 HA -0.07 0.13 0.89 -0.75 4.49 4.68 2oqjH1 SER 25 HB2 0.03 -0.01 0.08 -0.04 3.95 4.01 2oqjH1 SER 25 HB3 0.01 0.05 0.04 -0.04 3.93 3.99 2oqjH1 ASN 26 H -0.02 0.15 0.14 -0.55 8.53 8.26 2oqjH1 ASN 26 HA 0.03 0.01 0.31 -0.75 4.76 4.36 2oqjH1 ASN 26 HB2 0.09 0.14 -0.39 -0.04 2.88 2.68 2oqjH1 ASN 26 HB3 0.06 -0.04 0.08 -0.04 2.79 2.86 2oqjH1 ASN 26 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.93 2oqjH1 ASN 26 HD22 0.04 0.40 -0.21 -0.04 7.74 7.92 2oqjH1 PHE 27 H -0.08 0.22 -0.35 -0.55 8.34 7.57 2oqjH1 PHE 27 HA -0.01 0.05 0.11 -0.75 4.62 4.02 2oqjH1 PHE 27 HB2 0.01 -0.08 0.15 -0.04 3.15 3.19 2oqjH1 PHE 27 HB3 -0.04 0.23 0.09 -0.04 3.06 3.30 2oqjH1 PHE 27 HD2 -0.06 0.16 -0.25 -0.04 7.28 7.10 2oqjH1 PHE 27 HE2 -0.20 0.06 -0.21 -0.04 7.38 6.99 2oqjH1 PHE 27 HZ -0.22 -0.02 -0.21 -0.04 7.32 6.82 2oqjH1 ARG 28 H 0.22 0.22 0.10 -0.55 8.46 8.44 2oqjH1 ARG 28 HA -0.23 0.22 0.95 -0.75 4.34 4.53 2oqjH1 ARG 28 HB2 0.05 -0.00 0.11 -0.04 1.90 2.02 2oqjH1 ARG 28 HB3 -0.03 -0.05 0.06 -0.04 1.80 1.75 2oqjH1 ARG 28 HG2 0.00 -0.02 -0.15 -0.04 1.67 1.46 2oqjH1 ARG 28 HG3 -0.01 0.03 -0.03 -0.04 1.67 1.62 2oqjH1 ARG 28 HD2 -0.12 0.19 -0.29 -0.04 3.22 2.96 2oqjH1 ARG 28 HD3 -0.06 0.02 -0.10 -0.04 3.22 3.05 2oqjH1 ILE 29 H -0.24 0.23 0.12 -0.55 8.25 7.82 2oqjH1 ILE 29 HA 0.17 0.14 0.37 -0.75 4.18 4.10 2oqjH1 ILE 29 HB -0.02 0.07 -0.02 -0.04 1.89 1.87 2oqjH1 ILE 29 HG12 -0.17 0.00 0.12 -0.04 1.49 1.40 2oqjH1 ILE 29 HG13 -0.06 -0.04 -0.01 -0.04 1.21 1.06 2oqjH1 ILE 29 HG23 -0.25 0.03 -0.13 -0.04 0.93 0.54 2oqjH1 ILE 29 HD13 -0.06 0.04 -0.20 -0.04 0.88 0.62 2oqjH1 SER 30 H -0.01 0.09 -0.18 -0.55 8.46 7.82 2oqjH1 SER 30 HA 0.02 0.00 0.29 -0.75 4.49 4.05 2oqjH1 SER 30 HB2 0.00 0.02 0.08 -0.04 3.95 4.01 2oqjH1 SER 30 HB3 -0.00 -0.02 0.12 -0.04 3.93 3.99 2oqjH1 ALA 31 H 0.09 0.20 -0.59 -0.55 8.40 7.56 2oqjH1 ALA 31 HA -0.07 0.08 0.61 -0.75 4.34 4.21 2oqjH1 ALA 31 HB3 -0.12 0.01 0.07 -0.04 1.41 1.33 2oqjH1 HIS 32 H 0.14 0.78 -0.06 -0.55 8.41 8.73 2oqjH1 HIS 32 HA -0.00 0.19 0.98 -0.75 4.63 5.04 2oqjH1 HIS 32 HB2 0.06 -0.05 0.00 -0.04 3.26 3.24 2oqjH1 HIS 32 HB3 -0.04 0.08 0.04 -0.04 3.20 3.24 2oqjH1 HIS 32 HD2 0.22 0.15 -0.00 -0.04 6.97 7.29 2oqjH1 HIS 32 HE1 -0.10 -0.07 -0.02 -0.04 7.75 7.51 2oqjH1 THR 33 H 0.04 0.18 0.24 -0.55 8.28 8.19 2oqjH1 THR 33 HA 0.02 0.15 0.80 -0.75 4.39 4.62 2oqjH1 THR 33 HB 0.01 -0.03 0.16 -0.04 4.32 4.42 2oqjH1 THR 33 HG23 0.04 0.01 -0.20 -0.04 1.22 1.03 2oqjH1 MET 34 H -0.02 0.50 0.30 -0.55 8.47 8.70 2oqjH1 MET 34 HA -0.21 0.22 1.04 -0.75 4.52 4.80 2oqjH1 MET 34 HB2 -0.08 -0.04 0.07 -0.04 2.15 2.06 2oqjH1 MET 34 HB3 -0.25 0.01 -0.02 -0.04 2.03 1.73 2oqjH1 MET 34 HG2 -0.02 0.14 -0.18 -0.04 2.63 2.53 2oqjH1 MET 34 HG3 -0.08 -0.06 -0.12 -0.04 2.56 2.26 2oqjH1 MET 34 HE3 -0.14 -0.00 -0.24 -0.04 2.10 1.68 2oqjH1 ASN 35 H -0.43 0.65 0.37 -0.55 8.53 8.57 2oqjH1 ASN 35 HA -0.03 0.24 1.17 -0.75 4.76 5.39 2oqjH1 ASN 35 HB2 -0.71 0.00 -0.01 -0.04 2.88 2.13 2oqjH1 ASN 35 HB3 0.11 0.02 -0.01 -0.04 2.79 2.87 2oqjH1 ASN 35 HD21 -0.36 -0.01 -0.28 -0.04 7.03 6.34 2oqjH1 ASN 35 HD22 -0.88 0.11 -0.29 -0.04 7.74 6.64 2oqjH1 TRP 36 H 0.06 0.65 0.37 -0.55 7.97 8.50 2oqjH1 TRP 36 HA -0.01 0.30 1.09 -0.75 4.62 5.25 2oqjH1 TRP 36 HB2 -0.05 -0.10 0.13 -0.04 3.23 3.17 2oqjH1 TRP 36 HB3 0.10 0.04 -0.02 -0.04 3.23 3.31 2oqjH1 TRP 36 HD1 -0.03 -0.03 -0.20 -0.04 7.22 6.92 2oqjH1 TRP 36 HE1 -0.01 0.09 -0.39 -0.04 10.20 9.85 2oqjH1 TRP 36 HE3 0.15 0.13 -0.29 -0.04 7.59 7.53 2oqjH1 TRP 36 HZ2 -0.05 0.07 -0.53 -0.04 7.44 6.89 2oqjH1 TRP 36 HZ3 0.06 -0.03 -0.31 -0.04 7.13 6.80 2oqjH1 TRP 36 HH2 -0.02 0.10 -0.40 -0.04 7.19 6.83 2oqjH1 VAL 37 H 0.34 0.92 0.38 -0.55 8.24 9.33 2oqjH1 VAL 37 HA 0.22 0.16 1.04 -0.75 4.13 4.79 2oqjH1 VAL 37 HB 0.45 -0.01 -0.04 -0.04 2.12 2.47 2oqjH1 VAL 37 HG13 0.51 0.03 -0.20 -0.04 0.97 1.27 2oqjH1 VAL 37 HG23 0.32 -0.03 -0.27 -0.04 0.95 0.94 2oqjH1 ARG 38 H 0.14 0.58 0.33 -0.55 8.46 8.96 2oqjH1 ARG 38 HA 0.00 0.33 1.14 -0.75 4.34 5.07 2oqjH1 ARG 38 HB2 -0.66 0.07 -0.16 -0.04 1.90 1.12 2oqjH1 ARG 38 HB3 -0.85 -0.06 -0.17 -0.04 1.80 0.68 2oqjH1 ARG 38 HG2 -0.06 -0.00 0.03 -0.04 1.67 1.60 2oqjH1 ARG 38 HG3 -0.10 -0.03 -0.22 -0.04 1.67 1.28 2oqjH1 ARG 38 HD2 -0.23 0.13 -0.20 -0.04 3.22 2.88 2oqjH1 ARG 38 HD3 -0.17 -0.05 -0.15 -0.04 3.22 2.82 2oqjH1 ARG 39 H 0.07 0.72 0.31 -0.55 8.46 9.01 2oqjH1 ARG 39 HA 0.11 0.28 1.08 -0.75 4.34 5.06 2oqjH1 ARG 39 HB2 0.35 -0.04 0.01 -0.04 1.90 2.17 2oqjH1 ARG 39 HB3 0.18 -0.11 0.17 -0.04 1.80 2.00 2oqjH1 ARG 39 HG2 0.07 0.03 -0.28 -0.04 1.67 1.45 2oqjH1 ARG 39 HG3 0.08 0.20 -0.14 -0.04 1.67 1.76 2oqjH1 ARG 39 HD2 0.12 -0.07 -0.05 -0.04 3.22 3.18 2oqjH1 ARG 39 HD3 0.10 -0.07 -0.06 -0.04 3.22 3.14 2oqjH1 VAL 40 H 0.04 0.29 0.09 -0.55 8.24 8.11 2oqjH1 VAL 40 HA 0.01 0.26 0.67 -0.75 4.13 4.33 2oqjH1 VAL 40 HB 0.02 0.01 0.09 -0.04 2.12 2.20 2oqjH1 VAL 40 HG13 0.01 0.05 -0.06 -0.04 0.97 0.92 2oqjH1 VAL 40 HG23 0.03 -0.03 -0.02 -0.04 0.95 0.89 2oqjH1 PRO 41 HA 0.02 0.08 0.29 -0.51 4.44 4.32 2oqjH1 PRO 41 HB2 0.02 -0.01 0.01 -0.04 2.28 2.25 2oqjH1 PRO 41 HB3 0.02 0.02 0.06 -0.04 2.02 2.08 2oqjH1 PRO 41 HG2 0.02 0.04 0.06 -0.04 2.03 2.12 2oqjH1 PRO 41 HG3 0.03 0.03 0.04 -0.04 2.03 2.08 2oqjH1 PRO 41 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 2oqjH1 PRO 41 HD3 0.03 0.26 0.23 -0.04 3.65 4.13 2oqjH1 GLY 42 H 0.02 0.03 -0.46 -0.55 8.43 7.47 2oqjH1 GLY 42 HA2 0.02 0.04 0.37 -0.51 4.01 3.92 2oqjH1 GLY 42 HA3 0.02 -0.06 0.24 -0.51 4.01 3.71 2oqjH1 GLY 43 H 0.03 0.52 -0.16 -0.55 8.43 8.26 2oqjH1 GLY 43 HA2 0.02 0.04 0.24 -0.51 4.01 3.80 2oqjH1 GLY 43 HA3 0.01 0.13 0.82 -0.51 4.01 4.46 2oqjH1 GLY 44 H 0.02 0.01 -0.05 -0.55 8.43 7.87 2oqjH1 GLY 44 HA2 0.02 0.08 0.38 -0.51 4.01 3.98 2oqjH1 GLY 44 HA3 0.03 0.01 0.31 -0.51 4.01 3.85 2oqjH1 LEU 45 H 0.05 0.12 0.20 -0.55 8.37 8.19 2oqjH1 LEU 45 HA 0.11 0.35 1.10 -0.75 4.35 5.16 2oqjH1 LEU 45 HB2 0.10 -0.06 0.06 -0.04 1.64 1.70 2oqjH1 LEU 45 HB3 0.20 0.01 -0.04 -0.04 1.64 1.77 2oqjH1 LEU 45 HG 0.00 -0.01 -0.12 -0.04 1.64 1.47 2oqjH1 LEU 45 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.72 2oqjH1 LEU 45 HD23 0.05 0.02 -0.15 -0.04 0.89 0.77 2oqjH1 GLU 46 H 0.13 0.71 0.33 -0.55 8.60 9.24 2oqjH1 GLU 46 HA 0.16 0.13 0.90 -0.75 4.29 4.73 2oqjH1 GLU 46 HB2 0.06 0.00 0.07 -0.04 2.09 2.18 2oqjH1 GLU 46 HB3 0.10 0.07 -0.08 -0.04 1.99 2.04 2oqjH1 GLU 46 HG2 0.08 0.00 -0.00 -0.04 2.34 2.38 2oqjH1 GLU 46 HG3 0.07 -0.03 -0.31 -0.04 2.34 2.03 2oqjH1 TRP 47 H 0.38 0.14 0.10 -0.55 7.97 8.05 2oqjH1 TRP 47 HA 0.20 0.11 0.80 -0.75 4.62 4.97 2oqjH1 TRP 47 HB2 0.14 0.02 0.06 -0.04 3.23 3.40 2oqjH1 TRP 47 HB3 0.10 -0.03 0.11 -0.04 3.23 3.37 2oqjH1 TRP 47 HD1 0.36 -0.00 -0.06 -0.04 7.22 7.47 2oqjH1 TRP 47 HE1 0.12 0.03 -0.18 -0.04 10.20 10.13 2oqjH1 TRP 47 HE3 0.09 -0.04 -0.19 -0.04 7.59 7.41 2oqjH1 TRP 47 HZ2 0.02 -0.01 -0.33 -0.04 7.44 7.08 2oqjH1 TRP 47 HZ3 0.08 0.03 -0.47 -0.04 7.13 6.73 2oqjH1 TRP 47 HH2 0.02 -0.08 -0.50 -0.04 7.19 6.59 2oqjH1 VAL 48 H -0.39 0.72 0.43 -0.55 8.24 8.45 2oqjH1 VAL 48 HA -0.23 0.10 0.76 -0.75 4.13 4.01 2oqjH1 VAL 48 HB 0.07 0.02 -0.00 -0.04 2.12 2.17 2oqjH1 VAL 48 HG13 0.20 -0.01 -0.16 -0.04 0.97 0.95 2oqjH1 VAL 48 HG23 0.07 0.01 -0.18 -0.04 0.95 0.81 2oqjH1 ALA 49 H -0.72 0.37 0.37 -0.55 8.40 7.87 2oqjH1 ALA 49 HA -0.85 0.20 0.77 -0.75 4.34 3.70 2oqjH1 ALA 49 HB3 -0.01 0.01 -0.04 -0.04 1.41 1.33 2oqjH1 SER 50 H -0.12 0.71 0.43 -0.55 8.46 8.92 2oqjH1 SER 50 HA 0.09 0.22 0.74 -0.75 4.49 4.79 2oqjH1 SER 50 HB2 0.19 0.10 0.06 -0.04 3.95 4.27 2oqjH1 SER 50 HB3 0.70 -0.02 -0.11 -0.04 3.93 4.46 2oqjH1 ILE 51 H 0.03 0.62 0.33 -0.55 8.25 8.68 2oqjH1 ILE 51 HA -0.03 0.19 1.01 -0.75 4.18 4.59 2oqjH1 ILE 51 HB 0.03 0.02 -0.15 -0.04 1.89 1.76 2oqjH1 ILE 51 HG12 0.04 0.09 -0.10 -0.04 1.49 1.48 2oqjH1 ILE 51 HG13 0.02 0.00 0.01 -0.04 1.21 1.20 2oqjH1 ILE 51 HG23 0.04 0.00 -0.05 -0.04 0.93 0.89 2oqjH1 ILE 51 HD13 0.07 0.05 -0.08 -0.04 0.88 0.88 2oqjH1 SER 52 H 0.05 0.43 0.20 -0.55 8.46 8.59 2oqjH1 SER 52 HA 0.06 0.08 0.52 -0.75 4.49 4.39 2oqjH1 SER 52 HB2 0.08 0.00 0.17 -0.04 3.95 4.16 2oqjH1 SER 52 HB3 0.14 0.11 0.15 -0.04 3.93 4.29 2oqjH1 THR 52 H 0.04 0.13 0.11 -0.55 8.28 8.01 2oqjH1 THR 52 HA 0.03 0.12 0.44 -0.75 4.39 4.22 2oqjH1 THR 52 HB 0.01 0.12 0.06 -0.04 4.32 4.47 2oqjH1 THR 52 HG23 0.00 0.03 -0.17 -0.04 1.22 1.04 2oqjH1 SER 53 H 0.03 0.14 0.18 -0.55 8.46 8.26 2oqjH1 SER 53 HA 0.03 -0.02 0.33 -0.75 4.49 4.07 2oqjH1 SER 53 HB2 0.03 0.01 0.17 -0.04 3.95 4.12 2oqjH1 SER 53 HB3 0.02 -0.02 0.05 -0.04 3.93 3.94 2oqjH1 SER 54 H 0.04 0.38 -0.40 -0.55 8.46 7.94 2oqjH1 SER 54 HA 0.05 0.01 0.15 -0.75 4.49 3.94 2oqjH1 SER 54 HB2 0.05 0.14 -0.20 -0.04 3.95 3.89 2oqjH1 SER 54 HB3 0.05 0.01 0.09 -0.04 3.93 4.05 2oqjH1 THR 55 H 0.06 0.26 -0.49 -0.55 8.28 7.56 2oqjH1 THR 55 HA 0.07 0.09 0.43 -0.75 4.39 4.23 2oqjH1 THR 55 HB 0.08 -0.09 0.06 -0.04 4.32 4.33 2oqjH1 THR 55 HG23 0.08 -0.01 -0.12 -0.04 1.22 1.13 2oqjH1 TYR 56 H 0.14 0.02 -0.13 -0.55 8.29 7.77 2oqjH1 TYR 56 HA 0.05 0.20 0.82 -0.75 4.56 4.88 2oqjH1 TYR 56 HB2 0.03 0.07 -0.18 -0.04 3.06 2.95 2oqjH1 TYR 56 HB3 0.03 -0.09 0.02 -0.04 2.98 2.90 2oqjH1 TYR 56 HD2 0.05 -0.02 -0.04 -0.04 7.15 7.10 2oqjH1 TYR 56 HE2 0.07 -0.03 -0.04 -0.04 6.85 6.80 2oqjH1 ARG 57 H -0.24 0.23 0.15 -0.55 8.46 8.05 2oqjH1 ARG 57 HA -0.26 0.22 1.10 -0.75 4.34 4.65 2oqjH1 ARG 57 HB2 -0.07 -0.02 0.17 -0.04 1.90 1.94 2oqjH1 ARG 57 HB3 -0.28 0.02 0.11 -0.04 1.80 1.62 2oqjH1 ARG 57 HG2 -0.01 0.05 0.09 -0.04 1.67 1.75 2oqjH1 ARG 57 HG3 -0.02 -0.10 -0.13 -0.04 1.67 1.39 2oqjH1 ARG 57 HD2 0.08 -0.03 0.06 -0.04 3.22 3.30 2oqjH1 ARG 57 HD3 0.12 0.07 0.10 -0.04 3.22 3.47 2oqjH1 ASP 58 H -0.35 0.76 0.41 -0.55 8.40 8.67 2oqjH1 ASP 58 HA -0.25 0.20 0.99 -0.75 4.63 4.82 2oqjH1 ASP 58 HB2 -0.05 0.00 -0.18 -0.04 2.71 2.43 2oqjH1 ASP 58 HB3 0.40 -0.06 -0.03 -0.04 2.70 2.96 2oqjH1 TYR 59 H 0.24 0.26 0.20 -0.55 8.29 8.43 2oqjH1 TYR 59 HA -0.22 0.22 1.02 -0.75 4.56 4.83 2oqjH1 TYR 59 HB2 0.02 -0.04 -0.02 -0.04 3.06 2.98 2oqjH1 TYR 59 HB3 -0.07 0.06 -0.03 -0.04 2.98 2.91 2oqjH1 TYR 59 HD2 -0.01 0.02 -0.09 -0.04 7.15 7.04 2oqjH1 TYR 59 HE2 0.02 -0.04 -0.18 -0.04 6.85 6.62 2oqjH1 ALA 60 H -0.14 0.63 0.27 -0.55 8.40 8.61 2oqjH1 ALA 60 HA 0.32 0.08 0.73 -0.75 4.34 4.71 2oqjH1 ALA 60 HB3 0.07 0.03 0.17 -0.04 1.41 1.64 2oqjH1 ASP 61 H 0.13 0.18 0.19 -0.55 8.40 8.35 2oqjH1 ASP 61 HA 0.06 0.08 0.35 -0.75 4.63 4.37 2oqjH1 ASP 61 HB2 0.06 -0.04 0.16 -0.04 2.71 2.85 2oqjH1 ASP 61 HB3 0.04 0.07 -0.01 -0.04 2.70 2.75 2oqjH1 ALA 62 H 0.00 0.04 -0.30 -0.55 8.40 7.60 2oqjH1 ALA 62 HA -0.04 0.11 0.37 -0.75 4.34 4.02 2oqjH1 ALA 62 HB3 -0.04 0.00 0.03 -0.04 1.41 1.36 2oqjH1 VAL 63 H -0.14 0.48 -0.23 -0.55 8.24 7.81 2oqjH1 VAL 63 HA -0.43 0.25 0.87 -0.75 4.13 4.07 2oqjH1 VAL 63 HB -1.76 -0.05 0.09 -0.04 2.12 0.36 2oqjH1 VAL 63 HG13 -0.57 -0.01 -0.17 -0.04 0.97 0.17 2oqjH1 VAL 63 HG23 -0.20 0.00 -0.03 -0.04 0.95 0.69 2oqjH1 LYS 64 H -0.09 0.26 -0.09 -0.55 8.42 7.94 2oqjH1 LYS 64 HA -0.19 -0.04 0.45 -0.75 4.32 3.79 2oqjH1 LYS 64 HB2 0.03 0.01 -0.08 -0.04 1.87 1.79 2oqjH1 LYS 64 HB3 -0.01 0.09 0.09 -0.04 1.79 1.91 2oqjH1 LYS 64 HG2 -0.00 0.02 -0.12 -0.04 1.46 1.32 2oqjH1 LYS 64 HG3 0.03 -0.04 0.01 -0.04 1.46 1.43 2oqjH1 LYS 64 HD2 0.06 0.01 -0.02 -0.04 1.69 1.69 2oqjH1 LYS 64 HD3 0.09 -0.01 -0.01 -0.04 1.68 1.71 2oqjH1 LYS 64 HE2 0.19 -0.01 -0.07 -0.04 2.99 3.06 2oqjH1 LYS 64 HE3 0.11 -0.05 -0.17 -0.04 2.99 2.84 2oqjH1 GLY 65 H -0.22 0.15 0.22 -0.55 8.43 8.02 2oqjH1 GLY 65 HA2 -0.08 -0.02 0.33 -0.51 4.01 3.74 2oqjH1 GLY 65 HA3 -0.05 0.16 0.64 -0.51 4.01 4.26 2oqjH1 ARG 66 H -0.09 0.31 -0.08 -0.55 8.46 8.05 2oqjH1 ARG 66 HA 0.08 0.14 0.86 -0.75 4.34 4.67 2oqjH1 ARG 66 HB2 0.00 0.03 0.01 -0.04 1.90 1.90 2oqjH1 ARG 66 HB3 0.20 0.22 0.02 -0.04 1.80 2.20 2oqjH1 ARG 66 HG2 0.03 -0.01 -0.22 -0.04 1.67 1.43 2oqjH1 ARG 66 HG3 -0.02 0.02 -0.34 -0.04 1.67 1.30 2oqjH1 ARG 66 HD2 0.06 0.21 0.03 -0.04 3.22 3.49 2oqjH1 ARG 66 HD3 0.01 -0.08 -0.03 -0.04 3.22 3.09 2oqjH1 PHE 67 H 0.02 0.27 0.27 -0.55 8.34 8.34 2oqjH1 PHE 67 HA -0.11 0.36 1.00 -0.75 4.62 5.13 2oqjH1 PHE 67 HB2 -0.13 -0.03 0.08 -0.04 3.15 3.02 2oqjH1 PHE 67 HB3 -0.04 -0.03 -0.05 -0.04 3.06 2.89 2oqjH1 PHE 67 HD2 -0.06 -0.10 -0.38 -0.04 7.28 6.69 2oqjH1 PHE 67 HE2 0.03 0.03 -0.11 -0.04 7.38 7.28 2oqjH1 PHE 67 HZ 0.01 -0.00 -0.09 -0.04 7.32 7.19 2oqjH1 THR 68 H -0.03 0.53 0.30 -0.55 8.28 8.53 2oqjH1 THR 68 HA 0.13 0.14 0.78 -0.75 4.39 4.69 2oqjH1 THR 68 HB 0.04 -0.09 0.05 -0.04 4.32 4.29 2oqjH1 THR 68 HG23 0.10 0.00 -0.14 -0.04 1.22 1.13 2oqjH1 VAL 69 H 0.41 0.21 0.09 -0.55 8.24 8.39 2oqjH1 VAL 69 HA 0.16 0.36 1.09 -0.75 4.13 4.98 2oqjH1 VAL 69 HB 0.22 -0.03 -0.06 -0.04 2.12 2.21 2oqjH1 VAL 69 HG13 -0.06 -0.02 -0.04 -0.04 0.97 0.81 2oqjH1 VAL 69 HG23 0.33 0.03 -0.15 -0.04 0.95 1.12 2oqjH1 SER 70 H 0.23 0.42 0.24 -0.55 8.46 8.80 2oqjH1 SER 70 HA 0.13 0.19 0.92 -0.75 4.49 4.98 2oqjH1 SER 70 HB2 0.21 -0.05 -0.01 -0.04 3.95 4.05 2oqjH1 SER 70 HB3 0.15 0.06 0.00 -0.04 3.93 4.10 2oqjH1 ARG 71 H 0.13 0.22 0.20 -0.55 8.46 8.45 2oqjH1 ARG 71 HA 0.16 0.30 1.02 -0.75 4.34 5.06 2oqjH1 ARG 71 HB2 0.05 0.03 0.08 -0.04 1.90 2.02 2oqjH1 ARG 71 HB3 0.08 0.03 -0.07 -0.04 1.80 1.80 2oqjH1 ARG 71 HG2 0.07 -0.01 0.04 -0.04 1.67 1.73 2oqjH1 ARG 71 HG3 0.06 -0.11 -0.23 -0.04 1.67 1.35 2oqjH1 ARG 71 HD2 0.04 0.13 -0.05 -0.04 3.22 3.30 2oqjH1 ARG 71 HD3 0.04 -0.19 0.04 -0.04 3.22 3.07 2oqjH1 ASP 72 H 0.12 0.76 0.24 -0.55 8.40 8.96 2oqjH1 ASP 72 HA 0.12 0.13 0.78 -0.75 4.63 4.90 2oqjH1 ASP 72 HB2 0.32 0.12 -0.08 -0.04 2.71 3.04 2oqjH1 ASP 72 HB3 0.29 -0.02 0.18 -0.04 2.70 3.10 2oqjH1 ASP 73 H 0.04 0.25 0.09 -0.55 8.40 8.24 2oqjH1 ASP 73 HA -0.02 0.08 0.47 -0.75 4.63 4.40 2oqjH1 ASP 73 HB2 0.02 0.05 0.13 -0.04 2.71 2.86 2oqjH1 ASP 73 HB3 -0.00 0.04 0.06 -0.04 2.70 2.76 2oqjH1 LEU 74 H 0.02 0.08 -0.05 -0.55 8.37 7.87 2oqjH1 LEU 74 HA -0.02 0.16 0.48 -0.75 4.35 4.22 2oqjH1 LEU 74 HB2 0.03 -0.03 0.07 -0.04 1.64 1.66 2oqjH1 LEU 74 HB3 0.01 0.08 0.04 -0.04 1.64 1.73 2oqjH1 LEU 74 HG 0.01 -0.09 0.03 -0.04 1.64 1.56 2oqjH1 LEU 74 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2oqjH1 LEU 74 HD23 0.00 0.02 0.01 -0.04 0.89 0.88 2oqjH1 GLU 75 H 0.00 -0.00 -0.27 -0.55 8.60 7.79 2oqjH1 GLU 75 HA -0.09 0.26 0.85 -0.75 4.29 4.56 2oqjH1 GLU 75 HB2 0.12 -0.09 -0.06 -0.04 2.09 2.02 2oqjH1 GLU 75 HB3 0.25 0.01 -0.07 -0.04 1.99 2.14 2oqjH1 GLU 75 HG2 0.29 -0.01 -0.01 -0.04 2.34 2.57 2oqjH1 GLU 75 HG3 0.06 0.05 0.10 -0.04 2.34 2.51 2oqjH1 ASP 76 H -0.13 0.00 -0.21 -0.55 8.40 7.51 2oqjH1 ASP 76 HA -0.20 -0.02 0.43 -0.75 4.63 4.09 2oqjH1 ASP 76 HB2 -0.41 0.19 0.06 -0.04 2.71 2.51 2oqjH1 ASP 76 HB3 -0.40 -0.06 0.20 -0.04 2.70 2.40 2oqjH1 PHE 77 H -0.02 0.33 0.22 -0.55 8.34 8.33 2oqjH1 PHE 77 HA -0.17 0.47 1.10 -0.75 4.62 5.26 2oqjH1 PHE 77 HB2 -0.06 -0.14 -0.01 -0.04 3.15 2.90 2oqjH1 PHE 77 HB3 -0.53 0.02 -0.04 -0.04 3.06 2.46 2oqjH1 PHE 77 HD2 -0.06 -0.01 -0.11 -0.04 7.28 7.05 2oqjH1 PHE 77 HE2 -0.02 -0.04 -0.02 -0.04 7.38 7.25 2oqjH1 PHE 77 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 2oqjH1 VAL 78 H -0.03 0.56 0.38 -0.55 8.24 8.60 2oqjH1 VAL 78 HA 0.06 0.21 1.06 -0.75 4.13 4.71 2oqjH1 VAL 78 HB -0.10 -0.06 0.03 -0.04 2.12 1.96 2oqjH1 VAL 78 HG13 0.14 0.02 -0.10 -0.04 0.97 1.00 2oqjH1 VAL 78 HG23 -0.12 0.00 -0.19 -0.04 0.95 0.61 2oqjH1 TYR 79 H 0.31 0.83 0.36 -0.55 8.29 9.23 2oqjH1 TYR 79 HA 0.17 0.33 1.13 -0.75 4.56 5.44 2oqjH1 TYR 79 HB2 0.07 -0.12 0.06 -0.04 3.06 3.02 2oqjH1 TYR 79 HB3 -0.01 0.04 0.01 -0.04 2.98 2.98 2oqjH1 TYR 79 HD2 0.02 0.05 -0.22 -0.04 7.15 6.97 2oqjH1 TYR 79 HE2 -0.04 -0.01 -0.16 -0.04 6.85 6.59 2oqjH1 LEU 80 H -0.11 0.74 0.26 -0.55 8.37 8.70 2oqjH1 LEU 80 HA -0.22 0.28 0.86 -0.75 4.35 4.52 2oqjH1 LEU 80 HB2 -1.94 -0.02 -0.15 -0.04 1.64 -0.51 2oqjH1 LEU 80 HB3 -1.26 -0.08 0.08 -0.04 1.64 0.33 2oqjH1 LEU 80 HG -0.76 0.06 -0.31 -0.04 1.64 0.60 2oqjH1 LEU 80 HD13 -0.15 0.04 -0.12 -0.04 0.93 0.66 2oqjH1 LEU 80 HD23 -0.79 -0.02 -0.14 -0.04 0.89 -0.10 2oqjH1 GLN 81 H -0.15 0.69 0.28 -0.55 8.47 8.74 2oqjH1 GLN 81 HA -0.35 0.11 0.89 -0.75 4.36 4.26 2oqjH1 GLN 81 HB2 -0.07 -0.11 0.22 -0.04 2.15 2.14 2oqjH1 GLN 81 HB3 -0.24 0.06 -0.03 -0.04 2.02 1.77 2oqjH1 GLN 81 HG2 -0.11 0.01 -0.02 -0.04 2.40 2.25 2oqjH1 GLN 81 HG3 -0.05 -0.03 -0.04 -0.04 2.39 2.22 2oqjH1 GLN 81 HE21 0.01 0.01 -0.08 -0.04 6.97 6.87 2oqjH1 GLN 81 HE22 -0.01 -0.03 -0.11 -0.04 7.69 7.49 2oqjH1 MET 82 H 0.04 0.49 -0.25 -0.55 8.47 8.20 2oqjH1 MET 82 HA 0.11 0.06 0.08 -0.75 4.52 4.01 2oqjH1 MET 82 HB2 0.01 -0.00 -0.17 -0.04 2.15 1.94 2oqjH1 MET 82 HB3 0.02 -0.01 -0.22 -0.04 2.03 1.79 2oqjH1 MET 82 HG2 -0.01 -0.01 -0.37 -0.04 2.63 2.20 2oqjH1 MET 82 HG3 -0.06 0.27 -0.27 -0.04 2.56 2.47 2oqjH1 MET 82 HE3 -0.09 -0.01 -0.19 -0.04 2.10 1.77 2oqjH1 HIS 82 H -0.00 0.57 0.16 -0.55 8.41 8.59 2oqjH1 HIS 82 HA -0.05 0.11 0.96 -0.75 4.63 4.89 2oqjH1 HIS 82 HB2 -0.01 0.17 0.10 -0.04 3.26 3.49 2oqjH1 HIS 82 HB3 -0.02 -0.04 0.10 -0.04 3.20 3.20 2oqjH1 HIS 82 HD2 -0.06 0.11 -0.16 -0.04 6.97 6.81 2oqjH1 HIS 82 HE1 -0.06 -0.02 -0.07 -0.04 7.75 7.55 2oqjH1 LYS 82 H 0.11 0.20 0.09 -0.55 8.42 8.27 2oqjH1 LYS 82 HA 0.06 0.15 0.37 -0.75 4.32 4.14 2oqjH1 LYS 82 HB2 0.08 0.03 -0.35 -0.04 1.87 1.59 2oqjH1 LYS 82 HB3 0.05 -0.03 0.21 -0.04 1.79 1.98 2oqjH1 LYS 82 HG2 0.02 -0.02 0.02 -0.04 1.46 1.44 2oqjH1 LYS 82 HG3 0.03 0.03 0.10 -0.04 1.46 1.57 2oqjH1 LYS 82 HD2 0.05 -0.02 0.06 -0.04 1.69 1.73 2oqjH1 LYS 82 HD3 0.02 0.02 -0.02 -0.04 1.68 1.65 2oqjH1 LYS 82 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 2oqjH1 LYS 82 HE3 0.01 0.04 0.05 -0.04 2.99 3.05 2oqjH1 MET 82 H 0.04 0.49 -0.25 -0.55 8.47 8.20 2oqjH1 MET 82 HA 0.11 0.06 0.08 -0.75 4.52 4.01 2oqjH1 MET 82 HB2 0.01 -0.00 -0.17 -0.04 2.15 1.94 2oqjH1 MET 82 HB3 0.02 -0.01 -0.22 -0.04 2.03 1.79 2oqjH1 MET 82 HG2 -0.01 -0.01 -0.37 -0.04 2.63 2.20 2oqjH1 MET 82 HG3 -0.06 0.27 -0.27 -0.04 2.56 2.47 2oqjH1 MET 82 HE3 -0.09 -0.01 -0.19 -0.04 2.10 1.77 2oqjH1 ARG 83 H 0.08 0.13 0.13 -0.55 8.46 8.24 2oqjH1 ARG 83 HA 0.04 0.20 0.82 -0.75 4.34 4.65 2oqjH1 ARG 83 HB2 0.04 0.00 0.05 -0.04 1.90 1.95 2oqjH1 ARG 83 HB3 0.03 -0.16 0.10 -0.04 1.80 1.73 2oqjH1 ARG 83 HG2 0.02 0.01 0.02 -0.04 1.67 1.68 2oqjH1 ARG 83 HG3 0.03 0.22 -0.01 -0.04 1.67 1.87 2oqjH1 ARG 83 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2oqjH1 ARG 83 HD3 0.01 -0.06 0.02 -0.04 3.22 3.16 2oqjH1 VAL 84 H 0.03 0.19 0.13 -0.55 8.24 8.04 2oqjH1 VAL 84 HA 0.03 0.21 0.37 -0.75 4.13 3.98 2oqjH1 VAL 84 HB 0.02 -0.04 0.11 -0.04 2.12 2.17 2oqjH1 VAL 84 HG13 0.02 0.04 0.01 -0.04 0.97 0.99 2oqjH1 VAL 84 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 2oqjH1 GLU 85 H 0.03 0.07 -0.16 -0.55 8.60 7.99 2oqjH1 GLU 85 HA 0.04 0.16 0.51 -0.75 4.29 4.24 2oqjH1 GLU 85 HB2 0.02 0.03 0.12 -0.04 2.09 2.22 2oqjH1 GLU 85 HB3 0.02 -0.01 0.07 -0.04 1.99 2.04 2oqjH1 GLU 85 HG2 0.03 0.02 -0.18 -0.04 2.34 2.16 2oqjH1 GLU 85 HG3 0.01 0.03 -0.05 -0.04 2.34 2.29 2oqjH1 ASP 86 H 0.07 0.37 -0.63 -0.55 8.40 7.66 2oqjH1 ASP 86 HA 0.16 0.12 0.61 -0.75 4.63 4.76 2oqjH1 ASP 86 HB2 0.13 0.16 -0.04 -0.04 2.71 2.92 2oqjH1 ASP 86 HB3 0.28 -0.03 -0.01 -0.04 2.70 2.90 2oqjH1 THR 87 H 0.08 0.35 -0.25 -0.55 8.28 7.90 2oqjH1 THR 87 HA 0.10 0.07 0.52 -0.75 4.39 4.33 2oqjH1 THR 87 HB 0.04 0.00 0.23 -0.04 4.32 4.56 2oqjH1 THR 87 HG23 0.04 -0.01 0.03 -0.04 1.22 1.24 2oqjH1 ALA 88 H 0.17 0.57 0.41 -0.55 8.40 9.01 2oqjH1 ALA 88 HA 0.02 0.07 0.50 -0.75 4.34 4.17 2oqjH1 ALA 88 HB3 -0.16 0.02 -0.32 -0.04 1.41 0.90 2oqjH1 ILE 89 H -0.01 0.55 0.27 -0.55 8.25 8.51 2oqjH1 ILE 89 HA 0.01 0.12 0.86 -0.75 4.18 4.42 2oqjH1 ILE 89 HB -0.07 -0.04 0.15 -0.04 1.89 1.89 2oqjH1 ILE 89 HG12 -0.00 -0.03 -0.06 -0.04 1.49 1.36 2oqjH1 ILE 89 HG13 0.02 0.00 0.02 -0.04 1.21 1.20 2oqjH1 ILE 89 HG23 -0.35 0.00 -0.23 -0.04 0.93 0.31 2oqjH1 ILE 89 HD13 0.06 0.02 -0.03 -0.04 0.88 0.88 2oqjH1 TYR 90 H 0.14 0.78 0.35 -0.55 8.29 9.02 2oqjH1 TYR 90 HA 0.09 0.22 1.01 -0.75 4.56 5.12 2oqjH1 TYR 90 HB2 -0.00 -0.01 0.12 -0.04 3.06 3.13 2oqjH1 TYR 90 HB3 0.18 -0.02 -0.08 -0.04 2.98 3.02 2oqjH1 TYR 90 HD2 0.00 0.03 -0.12 -0.04 7.15 7.02 2oqjH1 TYR 90 HE2 0.09 0.09 -0.06 -0.04 6.85 6.93 2oqjH1 TYR 91 H 0.44 1.11 0.47 -0.55 8.29 9.75 2oqjH1 TYR 91 HA 0.26 0.02 0.90 -0.75 4.56 4.99 2oqjH1 TYR 91 HB2 0.38 -0.06 -0.04 -0.04 3.06 3.30 2oqjH1 TYR 91 HB3 0.35 0.04 -0.01 -0.04 2.98 3.32 2oqjH1 TYR 91 HD2 0.27 0.13 -0.29 -0.04 7.15 7.22 2oqjH1 TYR 91 HE2 0.10 0.10 -0.17 -0.04 6.85 6.83 2oqjH1 CYS 92 H -0.05 0.07 0.16 -0.55 8.50 8.14 2oqjH1 CYS 92 HA -0.70 0.35 1.11 -0.75 4.58 4.58 2oqjH1 CYS 92 HB2 -0.89 0.06 0.01 -0.04 2.97 2.10 2oqjH1 CYS 92 HB3 -2.27 -0.00 0.01 -0.04 2.97 0.67 2oqjH1 ALA 93 H -0.59 0.70 0.30 -0.55 8.40 8.26 2oqjH1 ALA 93 HA -0.53 0.32 0.91 -0.75 4.34 4.28 2oqjH1 ALA 93 HB3 -1.39 -0.01 -0.14 -0.04 1.41 -0.17 2oqjH1 ARG 94 H -0.42 0.41 0.20 -0.55 8.46 8.09 2oqjH1 ARG 94 HA -0.33 0.22 1.00 -0.75 4.34 4.47 2oqjH1 ARG 94 HB2 -0.31 0.08 -0.04 -0.04 1.90 1.58 2oqjH1 ARG 94 HB3 -0.24 -0.02 -0.05 -0.04 1.80 1.44 2oqjH1 ARG 94 HG2 -0.42 0.04 -0.01 -0.04 1.67 1.24 2oqjH1 ARG 94 HG3 -0.33 -0.12 -0.28 -0.04 1.67 0.90 2oqjH1 ARG 94 HD2 -1.40 0.06 -0.21 -0.04 3.22 1.62 2oqjH1 ARG 94 HD3 -1.47 0.01 -0.17 -0.04 3.22 1.55 2oqjH1 LYS 95 H -0.17 0.61 0.24 -0.55 8.42 8.55 2oqjH1 LYS 95 HA 0.04 0.31 0.77 -0.75 4.32 4.68 2oqjH1 LYS 95 HB2 -0.09 -0.02 0.02 -0.04 1.87 1.74 2oqjH1 LYS 95 HB3 0.01 -0.12 0.27 -0.04 1.79 1.91 2oqjH1 LYS 95 HG2 0.08 -0.11 -0.11 -0.04 1.46 1.28 2oqjH1 LYS 95 HG3 0.21 0.25 -0.05 -0.04 1.46 1.83 2oqjH1 LYS 95 HD2 0.11 -0.02 -0.02 -0.04 1.69 1.72 2oqjH1 LYS 95 HD3 0.05 -0.08 0.04 -0.04 1.68 1.66 2oqjH1 LYS 95 HE2 0.04 0.02 0.04 -0.04 2.99 3.05 2oqjH1 LYS 95 HE3 0.05 -0.38 0.08 -0.04 2.99 2.71 2oqjH1 GLY 96 H 0.06 0.66 0.24 -0.55 8.43 8.85 2oqjH1 GLY 96 HA2 0.09 0.03 0.40 -0.51 4.01 4.02 2oqjH1 GLY 96 HA3 0.11 0.04 0.25 -0.51 4.01 3.90 2oqjH1 SER 97 H 0.05 0.29 0.07 -0.55 8.46 8.32 2oqjH1 SER 97 HA 0.01 0.10 0.28 -0.75 4.49 4.13 2oqjH1 SER 97 HB2 0.02 -0.08 0.14 -0.04 3.95 3.99 2oqjH1 SER 97 HB3 0.03 0.18 -0.09 -0.04 3.93 4.01 2oqjH1 ASP 98 H 0.01 0.16 0.08 -0.55 8.40 8.10 2oqjH1 ASP 98 HA -0.00 0.07 0.40 -0.75 4.63 4.35 2oqjH1 ASP 98 HB2 0.00 -0.03 0.08 -0.04 2.71 2.72 2oqjH1 ASP 98 HB3 0.00 0.04 0.05 -0.04 2.70 2.75 2oqjH1 ARG 99 H 0.00 0.10 -0.23 -0.55 8.46 7.78 2oqjH1 ARG 99 HA 0.00 0.14 0.79 -0.75 4.34 4.51 2oqjH1 ARG 99 HB2 0.00 0.03 -0.02 -0.04 1.90 1.86 2oqjH1 ARG 99 HB3 0.00 -0.06 0.07 -0.04 1.80 1.77 2oqjH1 ARG 99 HG2 -0.00 -0.03 -0.08 -0.04 1.67 1.52 2oqjH1 ARG 99 HG3 -0.00 0.12 -0.10 -0.04 1.67 1.64 2oqjH1 ARG 99 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 2oqjH1 ARG 99 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 2oqjH1 LEU 100 H -0.00 0.15 0.03 -0.55 8.37 8.01 2oqjH1 LEU 100 HA 0.00 -0.06 0.30 -0.75 4.35 3.85 2oqjH1 LEU 100 HB2 -0.03 -0.02 0.11 -0.04 1.64 1.67 2oqjH1 LEU 100 HB3 -0.04 0.08 -0.00 -0.04 1.64 1.63 2oqjH1 LEU 100 HG 0.01 0.02 0.08 -0.04 1.64 1.71 2oqjH1 LEU 100 HD13 -0.13 0.01 0.04 -0.04 0.93 0.81 2oqjH1 LEU 100 HD23 -0.05 -0.00 0.09 -0.04 0.89 0.89 2oqjH1 SER 100 H -0.00 0.16 0.11 -0.55 8.46 8.19 2oqjH1 SER 100 HA -0.01 0.17 0.53 -0.75 4.49 4.43 2oqjH1 SER 100 HB2 -0.00 -0.13 0.16 -0.04 3.95 3.93 2oqjH1 SER 100 HB3 -0.00 0.18 -0.13 -0.04 3.93 3.93 2oqjH1 ASP 100 H 0.04 0.19 0.02 -0.55 8.40 8.10 2oqjH1 ASP 100 HA 0.03 0.19 0.77 -0.75 4.63 4.87 2oqjH1 ASP 100 HB2 0.05 0.02 -0.12 -0.04 2.71 2.62 2oqjH1 ASP 100 HB3 0.06 0.16 -0.12 -0.04 2.70 2.76 2oqjH1 ASN 100 H -0.00 0.07 -0.31 -0.55 8.53 7.74 2oqjH1 ASN 100 HA 0.01 0.14 0.66 -0.75 4.76 4.82 2oqjH1 ASN 100 HB2 -0.01 0.01 -0.18 -0.04 2.88 2.67 2oqjH1 ASN 100 HB3 -0.01 -0.04 0.08 -0.04 2.79 2.79 2oqjH1 ASN 100 HD21 -0.03 -0.00 -0.07 -0.04 7.03 6.88 2oqjH1 ASN 100 HD22 -0.02 -0.04 -0.05 -0.04 7.74 7.60 2oqjH1 ASP 100 H 0.04 0.19 0.02 -0.55 8.40 8.10 2oqjH1 ASP 100 HA 0.03 0.19 0.77 -0.75 4.63 4.87 2oqjH1 ASP 100 HB2 0.05 0.02 -0.12 -0.04 2.71 2.62 2oqjH1 ASP 100 HB3 0.06 0.16 -0.12 -0.04 2.70 2.76 2oqjH1 PRO 100 HA 0.04 0.13 0.59 -0.51 4.44 4.69 2oqjH1 PRO 100 HB2 0.09 0.02 0.04 -0.04 2.28 2.39 2oqjH1 PRO 100 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 2oqjH1 PRO 100 HG2 0.07 0.11 -0.04 -0.04 2.03 2.14 2oqjH1 PRO 100 HG3 0.04 0.02 0.03 -0.04 2.03 2.08 2oqjH1 PRO 100 HD2 0.05 0.10 0.10 -0.04 3.68 3.88 2oqjH1 PRO 100 HD3 0.03 0.15 0.15 -0.04 3.65 3.93 2oqjH1 PHE 100 H 0.20 0.14 0.06 -0.55 8.34 8.19 2oqjH1 PHE 100 HA -0.11 0.45 0.94 -0.75 4.62 5.15 2oqjH1 PHE 100 HB2 0.28 -0.03 0.13 -0.04 3.15 3.49 2oqjH1 PHE 100 HB3 -0.62 -0.00 -0.05 -0.04 3.06 2.34 2oqjH1 PHE 100 HD2 -0.27 -0.02 -0.48 -0.04 7.28 6.47 2oqjH1 PHE 100 HE2 0.08 0.01 -0.15 -0.04 7.38 7.28 2oqjH1 PHE 100 HZ -0.01 -0.02 -0.13 -0.04 7.32 7.12 2oqjH1 ASP 101 H 0.05 0.25 0.05 -0.55 8.40 8.21 2oqjH1 ASP 101 HA 0.18 0.13 0.45 -0.75 4.63 4.64 2oqjH1 ASP 101 HB2 0.03 -0.05 0.01 -0.04 2.71 2.67 2oqjH1 ASP 101 HB3 0.05 0.12 -0.03 -0.04 2.70 2.80 2oqjH1 ALA 102 H -0.08 0.15 -0.18 -0.55 8.40 7.74 2oqjH1 ALA 102 HA 0.13 0.22 0.90 -0.75 4.34 4.83 2oqjH1 ALA 102 HB3 -0.19 0.00 -0.16 -0.04 1.41 1.03 2oqjH1 TRP 103 H 0.33 0.26 0.13 -0.55 7.97 8.15 2oqjH1 TRP 103 HA -0.03 0.19 0.99 -0.75 4.62 5.02 2oqjH1 TRP 103 HB2 -0.04 0.01 0.00 -0.04 3.23 3.17 2oqjH1 TRP 103 HB3 -0.04 0.11 -0.01 -0.04 3.23 3.25 2oqjH1 TRP 103 HD1 -0.02 -0.05 -0.45 -0.04 7.22 6.66 2oqjH1 TRP 103 HE1 0.08 0.48 -0.04 -0.04 10.20 10.69 2oqjH1 TRP 103 HE3 -0.26 0.04 -0.15 -0.04 7.59 7.18 2oqjH1 TRP 103 HZ2 0.11 -0.03 -0.06 -0.04 7.44 7.42 2oqjH1 TRP 103 HZ3 -0.04 -0.03 -0.17 -0.04 7.13 6.85 2oqjH1 TRP 103 HH2 0.12 -0.04 -0.13 -0.04 7.19 7.10 2oqjH1 GLY 104 H 0.17 0.40 0.26 -0.55 8.43 8.71 2oqjH1 GLY 104 HA2 0.13 0.24 0.66 -0.51 4.01 4.54 2oqjH1 GLY 104 HA3 0.15 -0.15 0.32 -0.51 4.01 3.81 2oqjH1 PRO 105 HA 0.20 0.12 0.44 -0.51 4.44 4.68 2oqjH1 PRO 105 HB2 0.10 0.07 0.07 -0.04 2.28 2.47 2oqjH1 PRO 105 HB3 0.10 0.03 0.16 -0.04 2.02 2.26 2oqjH1 PRO 105 HG2 0.09 0.05 0.14 -0.04 2.03 2.28 2oqjH1 PRO 105 HG3 0.08 0.07 0.18 -0.04 2.03 2.32 2oqjH1 PRO 105 HD2 0.12 -0.19 0.29 -0.04 3.68 3.86 2oqjH1 PRO 105 HD3 0.10 0.37 0.35 -0.04 3.65 4.44 2oqjH1 GLY 106 H 0.17 -0.09 -0.17 -0.55 8.43 7.79 2oqjH1 GLY 106 HA2 -0.17 0.16 0.30 -0.51 4.01 3.80 2oqjH1 GLY 106 HA3 -0.21 0.19 0.65 -0.51 4.01 4.12 2oqjH1 THR 107 H -0.01 0.69 0.33 -0.55 8.28 8.74 2oqjH1 THR 107 HA 0.02 0.20 0.89 -0.75 4.39 4.75 2oqjH1 THR 107 HB 0.07 0.01 -0.12 -0.04 4.32 4.24 2oqjH1 THR 107 HG23 0.08 0.04 -0.03 -0.04 1.22 1.26 2oqjH1 VAL 108 H 0.01 0.17 0.11 -0.55 8.24 7.99 2oqjH1 VAL 108 HA 0.04 0.14 0.70 -0.75 4.13 4.25 2oqjH1 VAL 108 HB 0.01 -0.03 0.10 -0.04 2.12 2.16 2oqjH1 VAL 108 HG13 0.02 0.01 -0.26 -0.04 0.97 0.69 2oqjH1 VAL 108 HG23 0.01 0.01 -0.07 -0.04 0.95 0.86 2oqjH1 VAL 109 H 0.13 0.68 0.46 -0.55 8.24 8.95 2oqjH1 VAL 109 HA -0.04 0.11 1.00 -0.75 4.13 4.44 2oqjH1 VAL 109 HB 0.16 0.13 0.21 -0.04 2.12 2.58 2oqjH1 VAL 109 HG13 -0.11 -0.01 -0.21 -0.04 0.97 0.59 2oqjH1 VAL 109 HG23 -0.33 -0.03 -0.13 -0.04 0.95 0.42 2oqjH1 THR 110 H -0.02 0.61 0.22 -0.55 8.28 8.55 2oqjH1 THR 110 HA 0.03 0.09 0.92 -0.75 4.39 4.67 2oqjH1 THR 110 HB -0.00 0.00 -0.06 -0.04 4.32 4.23 2oqjH1 THR 110 HG23 0.02 -0.00 -0.21 -0.04 1.22 0.98 2oqjH1 VAL 111 H 0.03 0.17 0.06 -0.55 8.24 7.95 2oqjH1 VAL 111 HA -0.01 0.34 0.83 -0.75 4.13 4.54 2oqjH1 VAL 111 HB 0.03 -0.01 0.01 -0.04 2.12 2.11 2oqjH1 VAL 111 HG13 0.02 -0.01 -0.68 -0.04 0.97 0.25 2oqjH1 VAL 111 HG23 0.02 -0.01 -0.32 -0.04 0.95 0.59 2oqjH1 SER 112 H -0.02 0.64 0.28 -0.55 8.46 8.82 2oqjH1 SER 112 HA -0.00 0.10 0.54 -0.75 4.49 4.37 2oqjH1 SER 112 HB2 -0.03 0.00 0.03 -0.04 3.95 3.91 2oqjH1 SER 112 HB3 -0.04 0.02 0.08 -0.04 3.93 3.95 2oqjH1 PRO 113 HA 0.02 0.03 0.40 -0.51 4.44 4.38 2oqjH1 PRO 113 HB2 0.02 0.04 0.02 -0.04 2.28 2.31 2oqjH1 PRO 113 HB3 0.02 0.01 0.14 -0.04 2.02 2.14 2oqjH1 PRO 113 HG2 0.01 -0.01 0.14 -0.04 2.03 2.13 2oqjH1 PRO 113 HG3 0.01 0.05 0.12 -0.04 2.03 2.17 2oqjH1 PRO 113 HD2 0.00 0.08 0.25 -0.04 3.68 3.97 2oqjH1 PRO 113 HD3 0.01 0.21 0.26 -0.04 3.65 4.10 2oqjH1 ALA 114 H 0.01 0.09 -0.11 -0.55 8.40 7.85 2oqjH1 ALA 114 HA 0.04 0.05 0.54 -0.75 4.34 4.21 2oqjH1 ALA 114 HB3 0.03 0.05 0.12 -0.04 1.41 1.56 2oqjH1 SER 115 H 0.06 0.20 0.31 -0.55 8.46 8.48 2oqjH1 SER 115 HA 0.11 0.07 0.68 -0.75 4.49 4.59 2oqjH1 SER 115 HB2 0.10 0.06 0.20 -0.04 3.95 4.27 2oqjH1 SER 115 HB3 0.06 0.02 0.14 -0.04 3.93 4.10 2oqjH1 THR 116 H 0.11 0.11 -0.29 -0.55 8.28 7.67 2oqjH1 THR 116 HA 0.27 0.26 0.67 -0.75 4.39 4.84 2oqjH1 THR 116 HB 0.09 0.11 -0.21 -0.04 4.32 4.27 2oqjH1 THR 116 HG23 0.06 -0.04 -0.05 -0.04 1.22 1.16 2oqjH1 LYS 117 H 0.31 0.79 0.30 -0.55 8.42 9.27 2oqjH1 LYS 117 HA 0.12 0.05 0.63 -0.75 4.32 4.37 2oqjH1 LYS 117 HB2 0.10 0.03 -0.06 -0.04 1.87 1.90 2oqjH1 LYS 117 HB3 0.18 -0.11 0.01 -0.04 1.79 1.82 2oqjH1 LYS 117 HG2 0.09 0.35 -0.12 -0.04 1.46 1.74 2oqjH1 LYS 117 HG3 0.07 -0.07 0.11 -0.04 1.46 1.53 2oqjH1 LYS 117 HD2 0.04 -0.06 -0.03 -0.04 1.69 1.60 2oqjH1 LYS 117 HD3 0.05 -0.09 -0.14 -0.04 1.68 1.46 2oqjH1 LYS 117 HE2 0.03 -0.12 -0.03 -0.04 2.99 2.83 2oqjH1 LYS 117 HE3 0.05 0.31 0.05 -0.04 2.99 3.36 2oqjH1 GLY 118 H 0.10 0.09 0.14 -0.55 8.43 8.22 2oqjH1 GLY 118 HA2 0.14 0.06 0.62 -0.51 4.01 4.32 2oqjH1 GLY 118 HA3 0.08 0.01 0.33 -0.51 4.01 3.93 2oqjH1 PRO 119 HA 0.04 0.45 0.54 -0.51 4.44 4.96 2oqjH1 PRO 119 HB2 -0.11 0.01 -0.20 -0.04 2.28 1.94 2oqjH1 PRO 119 HB3 -0.03 -0.02 -0.27 -0.04 2.02 1.66 2oqjH1 PRO 119 HG2 -0.18 -0.02 -0.14 -0.04 2.03 1.65 2oqjH1 PRO 119 HG3 -0.44 0.02 -0.09 -0.04 2.03 1.48 2oqjH1 PRO 119 HD2 -0.05 0.05 0.10 -0.04 3.68 3.74 2oqjH1 PRO 119 HD3 -0.10 0.08 0.20 -0.04 3.65 3.79 2oqjH1 SER 120 H -0.04 0.68 0.31 -0.55 8.46 8.87 2oqjH1 SER 120 HA -0.22 0.13 0.84 -0.75 4.49 4.48 2oqjH1 SER 120 HB2 -0.20 -0.05 0.10 -0.04 3.95 3.76 2oqjH1 SER 120 HB3 -0.59 -0.03 0.04 -0.04 3.93 3.31 2oqjH1 VAL 121 H -0.42 0.19 0.08 -0.55 8.24 7.55 2oqjH1 VAL 121 HA -0.25 0.34 1.10 -0.75 4.13 4.57 2oqjH1 VAL 121 HB -0.17 -0.03 0.08 -0.04 2.12 1.96 2oqjH1 VAL 121 HG13 -0.11 -0.01 -0.23 -0.04 0.97 0.58 2oqjH1 VAL 121 HG23 -0.16 0.01 -0.27 -0.04 0.95 0.50 2oqjH1 PHE 122 H -0.08 0.64 0.28 -0.55 8.34 8.64 2oqjH1 PHE 122 HA 0.02 0.22 0.91 -0.75 4.62 5.01 2oqjH1 PHE 122 HB2 0.03 -0.04 0.09 -0.04 3.15 3.18 2oqjH1 PHE 122 HB3 0.02 0.06 0.01 -0.04 3.06 3.11 2oqjH1 PHE 122 HD2 0.02 0.04 -0.04 -0.04 7.28 7.25 2oqjH1 PHE 122 HE2 0.02 0.00 -0.06 -0.04 7.38 7.30 2oqjH1 PHE 122 HZ 0.01 0.01 -0.05 -0.04 7.32 7.25 2oqjH1 PRO 123 HA 0.12 0.09 0.56 -0.51 4.44 4.70 2oqjH1 PRO 123 HB2 0.10 -0.02 0.07 -0.04 2.28 2.39 2oqjH1 PRO 123 HB3 0.11 0.05 0.01 -0.04 2.02 2.14 2oqjH1 PRO 123 HG2 0.09 0.05 0.13 -0.04 2.03 2.26 2oqjH1 PRO 123 HG3 0.07 0.05 0.05 -0.04 2.03 2.16 2oqjH1 PRO 123 HD2 0.17 0.08 0.24 -0.04 3.68 4.12 2oqjH1 PRO 123 HD3 0.16 0.22 0.36 -0.04 3.65 4.34 2oqjH1 LEU 124 H 0.14 0.65 0.27 -0.55 8.37 8.89 2oqjH1 LEU 124 HA 0.07 0.10 0.75 -0.75 4.35 4.52 2oqjH1 LEU 124 HB2 0.11 -0.12 0.09 -0.04 1.64 1.69 2oqjH1 LEU 124 HB3 0.06 0.02 -0.01 -0.04 1.64 1.67 2oqjH1 LEU 124 HG 0.12 0.02 -0.22 -0.04 1.64 1.52 2oqjH1 LEU 124 HD13 0.11 -0.02 -0.26 -0.04 0.93 0.71 2oqjH1 LEU 124 HD23 0.06 0.01 -0.10 -0.04 0.89 0.81 2oqjH1 ALA 125 H 0.06 0.24 -0.03 -0.55 8.40 8.12 2oqjH1 ALA 125 HA 0.06 0.05 0.22 -0.75 4.34 3.92 2oqjH1 ALA 125 HB3 0.04 0.00 0.05 -0.04 1.41 1.46 2oqjH1 PRO 126 HA -0.01 0.21 0.59 -0.51 4.44 4.71 2oqjH1 PRO 126 HB2 -0.02 -0.02 -0.17 -0.04 2.28 2.03 2oqjH1 PRO 126 HB3 -0.05 0.10 -0.11 -0.04 2.02 1.92 2oqjH1 PRO 126 HG2 0.02 -0.06 -0.03 -0.04 2.03 1.92 2oqjH1 PRO 126 HG3 -0.00 0.10 -0.07 -0.04 2.03 2.01 2oqjH1 PRO 126 HD2 0.04 0.08 -0.21 -0.04 3.68 3.56 2oqjH1 PRO 126 HD3 0.02 0.15 0.05 -0.04 3.65 3.82 2oqjH1 SER 127 H -0.01 0.18 0.22 -0.55 8.46 8.31 2oqjH1 SER 127 HA 0.01 0.08 0.73 -0.75 4.49 4.56 2oqjH1 SER 127 HB2 -0.00 0.13 0.18 -0.04 3.95 4.21 2oqjH1 SER 127 HB3 -0.00 -0.03 0.28 -0.04 3.93 4.13 2oqjH1 SER 128 H 0.01 0.19 0.17 -0.55 8.46 8.28 2oqjH1 SER 128 HA 0.01 0.17 0.32 -0.75 4.49 4.22 2oqjH1 SER 128 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 2oqjH1 SER 128 HB3 0.02 0.05 0.02 -0.04 3.93 3.98 2oqjH1 LYS 129 H 0.00 -0.08 -0.35 -0.55 8.42 7.44 2oqjH1 LYS 129 HA 0.00 0.25 0.84 -0.75 4.32 4.65 2oqjH1 LYS 129 HB2 0.00 -0.05 -0.14 -0.04 1.87 1.65 2oqjH1 LYS 129 HB3 0.00 0.01 -0.04 -0.04 1.79 1.71 2oqjH1 LYS 129 HG2 0.00 0.04 0.10 -0.04 1.46 1.56 2oqjH1 LYS 129 HG3 0.00 -0.00 -0.01 -0.04 1.46 1.41 2oqjH1 LYS 129 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.63 2oqjH1 LYS 129 HD3 0.00 0.03 0.06 -0.04 1.68 1.74 2oqjH1 LYS 129 HE2 0.00 0.00 0.05 -0.04 2.99 3.00 2oqjH1 LYS 129 HE3 0.00 -0.00 0.02 -0.04 2.99 2.96 2oqjH1 SER 130 H -0.00 0.02 -0.11 -0.55 8.46 7.83 2oqjH1 SER 130 HA -0.00 0.10 0.32 -0.75 4.49 4.15 2oqjH1 SER 130 HB2 -0.00 0.06 0.09 -0.04 3.95 4.06 2oqjH1 SER 130 HB3 -0.00 -0.04 0.14 -0.04 3.93 3.98 2oqjH1 THR 133 H -0.01 0.15 0.04 -0.55 8.28 7.92 2oqjH1 THR 133 HA -0.00 0.19 0.55 -0.75 4.39 4.38 2oqjH1 THR 133 HB -0.01 -0.02 0.06 -0.04 4.32 4.32 2oqjH1 THR 133 HG23 -0.01 -0.01 0.13 -0.04 1.22 1.29 2oqjH1 SER 134 H -0.00 0.31 -0.59 -0.55 8.46 7.64 2oqjH1 SER 134 HA -0.00 0.09 0.17 -0.75 4.49 4.00 2oqjH1 SER 134 HB2 -0.00 0.06 -0.07 -0.04 3.95 3.90 2oqjH1 SER 134 HB3 -0.00 0.11 -0.13 -0.04 3.93 3.86 2oqjH1 GLY 135 H -0.00 0.14 0.06 -0.55 8.43 8.09 2oqjH1 GLY 135 HA2 0.00 0.11 0.61 -0.51 4.01 4.23 2oqjH1 GLY 135 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 2oqjH1 GLY 136 H -0.00 0.37 -0.37 -0.55 8.43 7.89 2oqjH1 GLY 136 HA2 -0.00 0.17 0.86 -0.51 4.01 4.52 2oqjH1 GLY 136 HA3 -0.01 0.04 0.36 -0.51 4.01 3.89 2oqjH1 THR 137 H -0.01 0.25 0.17 -0.55 8.28 8.14 2oqjH1 THR 137 HA -0.02 0.15 0.93 -0.75 4.39 4.70 2oqjH1 THR 137 HB -0.03 0.06 -0.11 -0.04 4.32 4.20 2oqjH1 THR 137 HG23 -0.02 -0.01 -0.25 -0.04 1.22 0.90 2oqjH1 ALA 138 H -0.05 0.73 0.27 -0.55 8.40 8.81 2oqjH1 ALA 138 HA -0.04 0.12 0.94 -0.75 4.34 4.61 2oqjH1 ALA 138 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.32 2oqjH1 ALA 139 H -0.05 0.13 0.22 -0.55 8.40 8.15 2oqjH1 ALA 139 HA -0.12 0.33 1.15 -0.75 4.34 4.95 2oqjH1 ALA 139 HB3 -0.03 -0.01 0.03 -0.04 1.41 1.35 2oqjH1 LEU 140 H -0.20 0.69 0.40 -0.55 8.37 8.72 2oqjH1 LEU 140 HA -0.03 0.24 0.60 -0.75 4.35 4.41 2oqjH1 LEU 140 HB2 -0.03 0.04 0.09 -0.04 1.64 1.70 2oqjH1 LEU 140 HB3 -0.11 -0.02 -0.09 -0.04 1.64 1.39 2oqjH1 LEU 140 HG -0.47 0.02 -0.04 -0.04 1.64 1.11 2oqjH1 LEU 140 HD13 -0.29 -0.01 -0.23 -0.04 0.93 0.36 2oqjH1 LEU 140 HD23 -0.48 0.00 -0.14 -0.04 0.89 0.23 2oqjH1 GLY 141 H 0.11 0.55 0.27 -0.55 8.43 8.82 2oqjH1 GLY 141 HA2 0.44 0.10 0.71 -0.51 4.01 4.75 2oqjH1 GLY 141 HA3 0.22 0.03 0.38 -0.51 4.01 4.13 2oqjH1 CYS 142 H 0.40 0.76 0.40 -0.55 8.50 9.52 2oqjH1 CYS 142 HA 0.13 0.13 0.94 -0.75 4.58 5.03 2oqjH1 CYS 142 HB2 -0.05 -0.01 0.09 -0.04 2.97 2.96 2oqjH1 CYS 142 HB3 -0.05 0.03 -0.12 -0.04 2.97 2.79 2oqjH1 LEU 143 H 0.11 0.70 0.25 -0.55 8.37 8.89 2oqjH1 LEU 143 HA 0.11 0.14 1.05 -0.75 4.35 4.91 2oqjH1 LEU 143 HB2 0.12 -0.03 -0.01 -0.04 1.64 1.67 2oqjH1 LEU 143 HB3 0.19 0.11 0.18 -0.04 1.64 2.08 2oqjH1 LEU 143 HG 0.20 -0.01 -0.35 -0.04 1.64 1.44 2oqjH1 LEU 143 HD13 0.09 0.02 -0.14 -0.04 0.93 0.87 2oqjH1 LEU 143 HD23 0.15 -0.01 -0.08 -0.04 0.89 0.91 2oqjH1 VAL 144 H 0.09 0.79 0.33 -0.55 8.24 8.90 2oqjH1 VAL 144 HA -0.04 0.29 0.93 -0.75 4.13 4.55 2oqjH1 VAL 144 HB 0.00 -0.05 0.13 -0.04 2.12 2.16 2oqjH1 VAL 144 HG13 -0.21 0.00 -0.22 -0.04 0.97 0.51 2oqjH1 VAL 144 HG23 -0.09 -0.01 -0.22 -0.04 0.95 0.59 2oqjH1 LYS 145 H 0.02 0.74 0.34 -0.55 8.42 8.97 2oqjH1 LYS 145 HA 0.17 0.14 1.10 -0.75 4.32 4.98 2oqjH1 LYS 145 HB2 0.30 0.04 0.04 -0.04 1.87 2.20 2oqjH1 LYS 145 HB3 0.20 0.02 -0.06 -0.04 1.79 1.91 2oqjH1 LYS 145 HG2 0.13 0.00 -0.00 -0.04 1.46 1.55 2oqjH1 LYS 145 HG3 0.19 -0.02 -0.20 -0.04 1.46 1.39 2oqjH1 LYS 145 HD2 0.08 -0.01 -0.06 -0.04 1.69 1.65 2oqjH1 LYS 145 HD3 0.17 0.01 -0.06 -0.04 1.68 1.76 2oqjH1 LYS 145 HE2 0.11 0.04 -0.05 -0.04 2.99 3.04 2oqjH1 LYS 145 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.98 2oqjH1 ASP 146 H 0.10 0.24 0.21 -0.55 8.40 8.40 2oqjH1 ASP 146 HA 0.03 -0.01 0.32 -0.75 4.63 4.21 2oqjH1 ASP 146 HB2 0.08 0.09 -0.05 -0.04 2.71 2.78 2oqjH1 ASP 146 HB3 0.05 0.02 0.07 -0.04 2.70 2.80 2oqjH1 TYR 147 H -0.08 0.35 0.12 -0.55 8.29 8.13 2oqjH1 TYR 147 HA 0.00 0.32 0.57 -0.75 4.56 4.70 2oqjH1 TYR 147 HB2 -0.56 0.13 0.02 -0.04 3.06 2.61 2oqjH1 TYR 147 HB3 -0.19 -0.05 -0.32 -0.04 2.98 2.37 2oqjH1 TYR 147 HD2 -0.17 0.15 -0.34 -0.04 7.15 6.75 2oqjH1 TYR 147 HE2 -0.03 -0.07 -0.23 -0.04 6.85 6.48 2oqjH1 PHE 148 H 0.29 0.70 0.32 -0.55 8.34 9.10 2oqjH1 PHE 148 HA 0.20 0.04 0.69 -0.75 4.62 4.79 2oqjH1 PHE 148 HB2 0.03 0.00 -0.15 -0.04 3.15 2.99 2oqjH1 PHE 148 HB3 0.08 -0.06 -0.04 -0.04 3.06 3.01 2oqjH1 PHE 148 HD2 0.05 0.03 -0.08 -0.04 7.28 7.25 2oqjH1 PHE 148 HE2 0.06 0.01 0.02 -0.04 7.38 7.43 2oqjH1 PHE 148 HZ 0.06 -0.04 0.04 -0.04 7.32 7.33 2oqjH1 PRO 149 HA -0.87 0.05 0.36 -0.51 4.44 3.47 2oqjH1 PRO 149 HB2 -0.42 -0.20 0.27 -0.04 2.28 1.89 2oqjH1 PRO 149 HB3 -1.25 0.04 0.16 -0.04 2.02 0.93 2oqjH1 PRO 149 HG2 -0.17 0.17 0.08 -0.04 2.03 2.08 2oqjH1 PRO 149 HG3 -0.21 0.06 0.12 -0.04 2.03 1.97 2oqjH1 PRO 149 HD2 -0.02 0.03 0.21 -0.04 3.68 3.86 2oqjH1 PRO 149 HD3 -0.00 0.22 0.27 -0.04 3.65 4.10 2oqjH1 GLU 150 H -0.29 0.10 0.14 -0.55 8.60 8.01 2oqjH1 GLU 150 HA 0.07 0.18 0.78 -0.75 4.29 4.56 2oqjH1 GLU 150 HB2 -0.25 0.01 0.07 -0.04 2.09 1.88 2oqjH1 GLU 150 HB3 -0.16 -0.04 0.12 -0.04 1.99 1.87 2oqjH1 GLU 150 HG2 -0.83 0.05 -0.16 -0.04 2.34 1.36 2oqjH1 GLU 150 HG3 -1.17 -0.01 -0.05 -0.04 2.34 1.07 2oqjH1 PRO 151 HA 0.02 0.01 0.35 -0.51 4.44 4.31 2oqjH1 PRO 151 HB2 -0.02 0.08 0.06 -0.04 2.28 2.36 2oqjH1 PRO 151 HB3 -0.03 0.01 0.09 -0.04 2.02 2.05 2oqjH1 PRO 151 HG2 -0.03 0.02 -0.03 -0.04 2.03 1.95 2oqjH1 PRO 151 HG3 -0.04 0.03 0.01 -0.04 2.03 2.00 2oqjH1 PRO 151 HD2 -0.05 0.02 0.20 -0.04 3.68 3.82 2oqjH1 PRO 151 HD3 -0.06 0.18 0.37 -0.04 3.65 4.10 2oqjH1 VAL 152 H -0.01 0.20 0.16 -0.55 8.24 8.04 2oqjH1 VAL 152 HA -0.05 0.28 0.84 -0.75 4.13 4.45 2oqjH1 VAL 152 HB -0.28 -0.09 -0.01 -0.04 2.12 1.70 2oqjH1 VAL 152 HG13 -0.21 -0.01 -0.28 -0.04 0.97 0.42 2oqjH1 VAL 152 HG23 -0.70 0.03 -0.12 -0.04 0.95 0.12 2oqjH1 THR 153 H -0.07 0.71 0.33 -0.55 8.28 8.70 2oqjH1 THR 153 HA -0.04 0.13 0.91 -0.75 4.39 4.63 2oqjH1 THR 153 HB -0.06 -0.06 0.15 -0.04 4.32 4.31 2oqjH1 THR 153 HG23 -0.04 0.01 -0.10 -0.04 1.22 1.05 2oqjH1 VAL 154 H -0.05 0.23 0.19 -0.55 8.24 8.06 2oqjH1 VAL 154 HA -0.15 0.40 0.94 -0.75 4.13 4.57 2oqjH1 VAL 154 HB -0.03 -0.02 -0.02 -0.04 2.12 2.02 2oqjH1 VAL 154 HG13 -0.30 -0.00 -0.09 -0.04 0.97 0.53 2oqjH1 VAL 154 HG23 -0.07 0.01 -0.25 -0.04 0.95 0.60 2oqjH1 SER 156 H -0.25 0.39 0.28 -0.55 8.46 8.34 2oqjH1 SER 156 HA 0.04 0.16 0.40 -0.75 4.49 4.33 2oqjH1 SER 156 HB2 0.02 -0.04 0.04 -0.04 3.95 3.93 2oqjH1 SER 156 HB3 -0.02 0.14 -0.02 -0.04 3.93 3.99 2oqjH1 TRP 157 H 0.23 0.34 0.13 -0.55 7.97 8.13 2oqjH1 TRP 157 HA 0.03 0.26 1.19 -0.75 4.62 5.35 2oqjH1 TRP 157 HB2 0.03 0.19 0.09 -0.04 3.23 3.50 2oqjH1 TRP 157 HB3 0.08 0.00 -0.02 -0.04 3.23 3.25 2oqjH1 TRP 157 HD1 -0.00 0.02 -0.23 -0.04 7.22 6.96 2oqjH1 TRP 157 HE1 0.01 0.01 -0.31 -0.04 10.20 9.86 2oqjH1 TRP 157 HE3 0.12 -0.02 -0.29 -0.04 7.59 7.36 2oqjH1 TRP 157 HZ2 0.03 0.24 -0.10 -0.04 7.44 7.56 2oqjH1 TRP 157 HZ3 0.07 0.02 -0.31 -0.04 7.13 6.88 2oqjH1 TRP 157 HH2 0.02 -0.07 -0.28 -0.04 7.19 6.82 2oqjH1 ASN 162 H 0.17 0.87 0.35 -0.55 8.53 9.37 2oqjH1 ASN 162 HA 0.08 0.06 0.40 -0.75 4.76 4.54 2oqjH1 ASN 162 HB2 0.13 -0.05 0.11 -0.04 2.88 3.03 2oqjH1 ASN 162 HB3 0.06 0.06 0.22 -0.04 2.79 3.09 2oqjH1 ASN 162 HD21 -0.03 0.17 0.07 -0.04 7.03 7.20 2oqjH1 ASN 162 HD22 0.04 -0.04 0.03 -0.04 7.74 7.73 2oqjH1 SER 163 H 0.01 0.13 -0.11 -0.55 8.46 7.94 2oqjH1 SER 163 HA -0.01 0.03 0.18 -0.75 4.49 3.94 2oqjH1 SER 163 HB2 0.01 0.15 -0.12 -0.04 3.95 3.94 2oqjH1 SER 163 HB3 0.00 0.04 0.12 -0.04 3.93 4.05 2oqjH1 GLY 164 H 0.06 0.16 -1.06 -0.55 8.43 7.05 2oqjH1 GLY 164 HA2 0.06 -0.09 0.20 -0.51 4.01 3.66 2oqjH1 GLY 164 HA3 0.02 0.17 0.69 -0.51 4.01 4.39 2oqjH1 ALA 165 H 0.06 0.43 0.00 -0.55 8.40 8.34 2oqjH1 ALA 165 HA 0.03 0.08 0.53 -0.75 4.34 4.22 2oqjH1 ALA 165 HB3 0.03 -0.01 0.12 -0.04 1.41 1.51 2oqjH1 LEU 166 H 0.12 0.28 0.05 -0.55 8.37 8.28 2oqjH1 LEU 166 HA 0.05 0.03 0.70 -0.75 4.35 4.38 2oqjH1 LEU 166 HB2 0.12 -0.00 0.03 -0.04 1.64 1.74 2oqjH1 LEU 166 HB3 0.21 -0.05 0.05 -0.04 1.64 1.80 2oqjH1 LEU 166 HG -0.03 0.02 -0.28 -0.04 1.64 1.32 2oqjH1 LEU 166 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2oqjH1 LEU 166 HD23 0.07 -0.00 -0.11 -0.04 0.89 0.80 2oqjH1 THR 167 H 0.02 0.05 0.23 -0.55 8.28 8.03 2oqjH1 THR 167 HA 0.04 0.20 0.90 -0.75 4.39 4.77 2oqjH1 THR 167 HB -0.00 -0.03 0.04 -0.04 4.32 4.28 2oqjH1 THR 167 HG23 0.03 0.03 -0.17 -0.04 1.22 1.07 2oqjH1 SER 168 H -0.02 -0.01 0.18 -0.55 8.46 8.07 2oqjH1 SER 168 HA -0.05 0.08 0.61 -0.75 4.49 4.37 2oqjH1 SER 168 HB2 -0.02 0.00 0.15 -0.04 3.95 4.04 2oqjH1 SER 168 HB3 -0.03 0.01 0.17 -0.04 3.93 4.05 2oqjH1 GLY 169 H -0.10 0.18 0.24 -0.55 8.43 8.20 2oqjH1 GLY 169 HA2 -0.08 0.00 0.33 -0.51 4.01 3.75 2oqjH1 GLY 169 HA3 -0.09 0.18 0.60 -0.51 4.01 4.18 2oqjH1 VAL 171 H -0.15 0.22 -0.19 -0.55 8.24 7.57 2oqjH1 VAL 171 HA -0.17 0.24 0.77 -0.75 4.13 4.22 2oqjH1 VAL 171 HB -0.04 0.05 0.06 -0.04 2.12 2.15 2oqjH1 VAL 171 HG13 0.19 -0.02 -0.23 -0.04 0.97 0.87 2oqjH1 VAL 171 HG23 -0.12 0.00 -0.30 -0.04 0.95 0.49 2oqjH1 HIS 172 H 0.02 0.70 0.31 -0.55 8.41 8.90 2oqjH1 HIS 172 HA -0.16 0.14 0.77 -0.75 4.63 4.63 2oqjH1 HIS 172 HB2 -0.20 -0.05 0.12 -0.04 3.26 3.09 2oqjH1 HIS 172 HB3 -0.67 0.01 -0.03 -0.04 3.20 2.46 2oqjH1 HIS 172 HD2 -0.07 0.06 -0.21 -0.04 6.97 6.71 2oqjH1 HIS 172 HE1 -0.06 -0.02 -0.03 -0.04 7.75 7.60 2oqjH1 THR 173 H -0.08 0.22 0.08 -0.55 8.28 7.95 2oqjH1 THR 173 HA 0.08 0.13 1.07 -0.75 4.39 4.92 2oqjH1 THR 173 HB 0.01 -0.00 0.14 -0.04 4.32 4.43 2oqjH1 THR 173 HG23 0.05 0.02 -0.08 -0.04 1.22 1.17 2oqjH1 PHE 174 H 0.26 0.49 0.27 -0.55 8.34 8.82 2oqjH1 PHE 174 HA 0.07 0.11 0.51 -0.75 4.62 4.55 2oqjH1 PHE 174 HB2 0.07 -0.05 0.23 -0.04 3.15 3.36 2oqjH1 PHE 174 HB3 0.05 0.12 0.11 -0.04 3.06 3.31 2oqjH1 PHE 174 HD2 0.06 0.15 0.01 -0.04 7.28 7.46 2oqjH1 PHE 174 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.27 2oqjH1 PHE 174 HZ -0.08 -0.02 -0.06 -0.04 7.32 7.13 2oqjH1 PRO 175 HA 0.09 -0.01 0.65 -0.51 4.44 4.66 2oqjH1 PRO 175 HB2 0.11 0.05 0.07 -0.04 2.28 2.47 2oqjH1 PRO 175 HB3 0.07 0.01 0.14 -0.04 2.02 2.21 2oqjH1 PRO 175 HG2 0.10 0.01 0.12 -0.04 2.03 2.22 2oqjH1 PRO 175 HG3 0.07 0.04 0.13 -0.04 2.03 2.23 2oqjH1 PRO 175 HD2 0.30 0.06 0.24 -0.04 3.68 4.24 2oqjH1 PRO 175 HD3 0.11 0.17 0.24 -0.04 3.65 4.13 2oqjH1 ALA 176 H 0.08 0.02 0.19 -0.55 8.40 8.14 2oqjH1 ALA 176 HA 0.16 0.16 0.46 -0.75 4.34 4.37 2oqjH1 ALA 176 HB3 0.11 -0.03 0.04 -0.04 1.41 1.49 2oqjH1 VAL 177 H 0.15 0.52 0.39 -0.55 8.24 8.76 2oqjH1 VAL 177 HA 0.10 0.13 0.87 -0.75 4.13 4.47 2oqjH1 VAL 177 HB 0.06 0.04 0.13 -0.04 2.12 2.31 2oqjH1 VAL 177 HG13 0.02 -0.03 -0.18 -0.04 0.97 0.74 2oqjH1 VAL 177 HG23 0.05 0.03 -0.12 -0.04 0.95 0.87 2oqjH1 LEU 178 H 0.06 0.18 0.09 -0.55 8.37 8.16 2oqjH1 LEU 178 HA -0.31 0.14 0.72 -0.75 4.35 4.15 2oqjH1 LEU 178 HB2 -0.02 -0.02 -0.01 -0.04 1.64 1.55 2oqjH1 LEU 178 HB3 -0.03 -0.02 0.13 -0.04 1.64 1.69 2oqjH1 LEU 178 HG -0.17 0.07 -0.25 -0.04 1.64 1.25 2oqjH1 LEU 178 HD13 -0.66 0.00 -0.20 -0.04 0.93 0.02 2oqjH1 LEU 178 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.77 2oqjH1 GLN 179 H -0.17 0.59 0.22 -0.55 8.47 8.57 2oqjH1 GLN 179 HA -0.05 0.12 0.54 -0.75 4.36 4.21 2oqjH1 GLN 179 HB2 -0.08 -0.08 0.14 -0.04 2.15 2.09 2oqjH1 GLN 179 HB3 -0.04 -0.07 0.12 -0.04 2.02 1.99 2oqjH1 GLN 179 HG2 -0.02 -0.02 -0.05 -0.04 2.40 2.27 2oqjH1 GLN 179 HG3 -0.05 0.21 0.08 -0.04 2.39 2.58 2oqjH1 GLN 179 HE21 0.01 -0.06 -0.03 -0.04 6.97 6.85 2oqjH1 GLN 179 HE22 -0.05 0.17 -0.07 -0.04 7.69 7.70 2oqjH1 SER 180 H -0.04 0.17 0.17 -0.55 8.46 8.21 2oqjH1 SER 180 HA -0.06 0.13 0.34 -0.75 4.49 4.15 2oqjH1 SER 180 HB2 -0.04 0.05 0.12 -0.04 3.95 4.04 2oqjH1 SER 180 HB3 -0.03 0.01 0.15 -0.04 3.93 4.02 2oqjH1 SER 182 H -0.06 -0.02 -0.49 -0.55 8.46 7.34 2oqjH1 SER 182 HA -0.06 0.15 0.58 -0.75 4.49 4.40 2oqjH1 SER 182 HB2 -0.05 0.06 0.07 -0.04 3.95 3.98 2oqjH1 SER 182 HB3 -0.04 -0.01 0.04 -0.04 3.93 3.88 2oqjH1 GLY 183 H -0.12 0.69 -0.18 -0.55 8.43 8.27 2oqjH1 GLY 183 HA2 -0.17 0.03 0.24 -0.51 4.01 3.59 2oqjH1 GLY 183 HA3 -0.18 0.13 0.60 -0.51 4.01 4.05 2oqjH1 LEU 184 H -0.15 -0.04 -0.12 -0.55 8.37 7.52 2oqjH1 LEU 184 HA -0.09 0.26 0.81 -0.75 4.35 4.57 2oqjH1 LEU 184 HB2 -0.07 -0.12 -0.03 -0.04 1.64 1.39 2oqjH1 LEU 184 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.49 2oqjH1 LEU 184 HG 0.02 0.05 -0.31 -0.04 1.64 1.36 2oqjH1 LEU 184 HD13 -0.11 0.07 -0.35 -0.04 0.93 0.50 2oqjH1 LEU 184 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.73 2oqjH1 TYR 185 H -0.17 0.76 0.34 -0.55 8.29 8.67 2oqjH1 TYR 185 HA -0.18 0.25 0.77 -0.75 4.56 4.64 2oqjH1 TYR 185 HB2 -1.31 0.20 0.06 -0.04 3.06 1.96 2oqjH1 TYR 185 HB3 -0.66 -0.10 0.01 -0.04 2.98 2.20 2oqjH1 TYR 185 HD2 -0.12 0.07 -0.16 -0.04 7.15 6.90 2oqjH1 TYR 185 HE2 -0.05 -0.01 -0.08 -0.04 6.85 6.67 2oqjH1 SER 186 H 0.10 0.26 0.33 -0.55 8.46 8.60 2oqjH1 SER 186 HA 0.26 0.29 0.85 -0.75 4.49 5.14 2oqjH1 SER 186 HB2 0.06 -0.04 -0.16 -0.04 3.95 3.76 2oqjH1 SER 186 HB3 0.07 -0.02 0.09 -0.04 3.93 4.02 2oqjH1 LEU 187 H 0.25 0.58 0.34 -0.55 8.37 9.00 2oqjH1 LEU 187 HA 0.15 0.17 0.62 -0.75 4.35 4.53 2oqjH1 LEU 187 HB2 0.18 0.16 0.03 -0.04 1.64 1.97 2oqjH1 LEU 187 HB3 0.20 -0.08 -0.10 -0.04 1.64 1.62 2oqjH1 LEU 187 HG 0.11 -0.05 -0.07 -0.04 1.64 1.59 2oqjH1 LEU 187 HD13 0.08 -0.01 -0.41 -0.04 0.93 0.54 2oqjH1 LEU 187 HD23 0.08 0.04 -0.07 -0.04 0.89 0.90 2oqjH1 SER 188 H 0.19 0.24 0.19 -0.55 8.46 8.53 2oqjH1 SER 188 HA 0.15 0.24 1.10 -0.75 4.49 5.22 2oqjH1 SER 188 HB2 0.13 0.05 0.00 -0.04 3.95 4.09 2oqjH1 SER 188 HB3 0.07 -0.02 -0.04 -0.04 3.93 3.91 2oqjH1 SER 189 H 0.22 0.73 0.35 -0.55 8.46 9.22 2oqjH1 SER 189 HA 0.30 0.26 1.11 -0.75 4.49 5.40 2oqjH1 SER 189 HB2 0.15 -0.02 -0.02 -0.04 3.95 4.01 2oqjH1 SER 189 HB3 0.20 -0.07 0.13 -0.04 3.93 4.14 2oqjH1 VAL 190 H 0.27 0.64 0.35 -0.55 8.24 8.95 2oqjH1 VAL 190 HA 0.17 0.19 1.18 -0.75 4.13 4.91 2oqjH1 VAL 190 HB 0.06 0.05 0.03 -0.04 2.12 2.22 2oqjH1 VAL 190 HG13 0.23 -0.02 -0.24 -0.04 0.97 0.90 2oqjH1 VAL 190 HG23 0.22 0.01 -0.08 -0.04 0.95 1.06 2oqjH1 VAL 191 H -0.26 0.75 0.43 -0.55 8.24 8.61 2oqjH1 VAL 191 HA -0.23 0.31 0.68 -0.75 4.13 4.13 2oqjH1 VAL 191 HB -1.05 -0.02 -0.23 -0.04 2.12 0.79 2oqjH1 VAL 191 HG13 -1.08 -0.01 -0.16 -0.04 0.97 -0.32 2oqjH1 VAL 191 HG23 -0.37 0.00 -0.28 -0.04 0.95 0.26 2oqjH1 THR 192 H -0.15 0.37 0.20 -0.55 8.28 8.15 2oqjH1 THR 192 HA -0.14 0.26 1.13 -0.75 4.39 4.88 2oqjH1 THR 192 HB -0.05 -0.01 -0.06 -0.04 4.32 4.15 2oqjH1 THR 192 HG23 -0.03 -0.02 -0.14 -0.04 1.22 0.99 2oqjH1 VAL 193 H -0.14 0.70 0.33 -0.55 8.24 8.57 2oqjH1 VAL 193 HA -0.07 0.19 0.88 -0.75 4.13 4.38 2oqjH1 VAL 193 HB 0.01 0.04 0.03 -0.04 2.12 2.15 2oqjH1 VAL 193 HG13 -0.19 -0.01 -0.26 -0.04 0.97 0.46 2oqjH1 VAL 193 HG23 -0.36 0.00 -0.15 -0.04 0.95 0.40 2oqjH1 PRO 194 HA -0.01 0.29 0.76 -0.51 4.44 4.97 2oqjH1 PRO 194 HB2 0.02 -0.12 0.07 -0.04 2.28 2.21 2oqjH1 PRO 194 HB3 0.01 0.09 0.14 -0.04 2.02 2.21 2oqjH1 PRO 194 HG2 0.01 0.04 0.10 -0.04 2.03 2.14 2oqjH1 PRO 194 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 2oqjH1 PRO 194 HD2 0.03 0.10 0.22 -0.04 3.68 3.99 2oqjH1 PRO 194 HD3 -0.01 0.19 0.20 -0.04 3.65 3.98 2oqjH1 SER 195 H -0.00 0.53 0.11 -0.55 8.46 8.55 2oqjH1 SER 195 HA 0.00 0.11 0.32 -0.75 4.49 4.16 2oqjH1 SER 195 HB2 0.00 -0.06 -0.02 -0.04 3.95 3.83 2oqjH1 SER 195 HB3 0.00 0.06 -0.02 -0.04 3.93 3.94 2oqjH1 SER 196 H 0.01 0.13 -0.22 -0.55 8.46 7.83 2oqjH1 SER 196 HA 0.02 0.13 0.47 -0.75 4.49 4.35 2oqjH1 SER 196 HB2 0.01 0.03 0.06 -0.04 3.95 4.02 2oqjH1 SER 196 HB3 0.01 0.03 0.06 -0.04 3.93 3.99 2oqjH1 SER 197 H 0.04 0.31 -0.46 -0.55 8.46 7.81 2oqjH1 SER 197 HA 0.03 0.11 0.62 -0.75 4.49 4.49 2oqjH1 SER 197 HB2 0.06 -0.04 0.11 -0.04 3.95 4.04 2oqjH1 SER 197 HB3 0.05 -0.04 0.03 -0.04 3.93 3.92 2oqjH1 LEU 198 H 0.07 0.28 -0.36 -0.55 8.37 7.80 2oqjH1 LEU 198 HA 0.19 0.14 0.37 -0.75 4.35 4.30 2oqjH1 LEU 198 HB2 0.05 0.13 0.10 -0.04 1.64 1.87 2oqjH1 LEU 198 HB3 0.06 -0.02 -0.02 -0.04 1.64 1.62 2oqjH1 LEU 198 HG 0.04 -0.01 0.01 -0.04 1.64 1.64 2oqjH1 LEU 198 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.85 2oqjH1 LEU 198 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.82 2oqjH1 GLY 199 H 0.04 0.15 -0.33 -0.55 8.43 7.74 2oqjH1 GLY 199 HA2 0.03 0.11 0.36 -0.51 4.01 4.00 2oqjH1 GLY 199 HA3 0.02 -0.01 0.25 -0.51 4.01 3.76 2oqjH1 THR 200 H 0.02 0.25 -0.60 -0.55 8.28 7.39 2oqjH1 THR 200 HA -0.01 0.16 0.76 -0.75 4.39 4.55 2oqjH1 THR 200 HB -0.02 -0.04 -0.05 -0.04 4.32 4.18 2oqjH1 THR 200 HG23 -0.00 -0.00 -0.12 -0.04 1.22 1.05 2oqjH1 GLN 203 H -0.03 0.37 0.19 -0.55 8.47 8.45 2oqjH1 GLN 203 HA -0.14 -0.01 0.56 -0.75 4.36 4.01 2oqjH1 GLN 203 HB2 -0.10 -0.09 0.12 -0.04 2.15 2.05 2oqjH1 GLN 203 HB3 -0.17 0.06 0.13 -0.04 2.02 2.00 2oqjH1 GLN 203 HG2 -0.21 -0.07 -0.03 -0.04 2.40 2.05 2oqjH1 GLN 203 HG3 -0.77 0.10 -0.24 -0.04 2.39 1.45 2oqjH1 GLN 203 HE21 -0.06 -0.02 0.01 -0.04 6.97 6.86 2oqjH1 GLN 203 HE22 -0.07 -0.03 0.01 -0.04 7.69 7.56 2oqjH1 THR 205 H -0.17 0.09 0.22 -0.55 8.28 7.86 2oqjH1 THR 205 HA -0.08 0.21 0.69 -0.75 4.39 4.47 2oqjH1 THR 205 HB -0.00 -0.04 -0.03 -0.04 4.32 4.21 2oqjH1 THR 205 HG23 -0.01 0.05 -0.05 -0.04 1.22 1.17 2oqjH1 TYR 206 H 0.17 0.30 0.13 -0.55 8.29 8.34 2oqjH1 TYR 206 HA 0.17 0.12 0.97 -0.75 4.56 5.06 2oqjH1 TYR 206 HB2 0.16 0.14 0.16 -0.04 3.06 3.48 2oqjH1 TYR 206 HB3 0.29 -0.04 -0.08 -0.04 2.98 3.11 2oqjH1 TYR 206 HD2 0.03 0.02 -0.06 -0.04 7.15 7.10 2oqjH1 TYR 206 HE2 -0.03 -0.00 -0.14 -0.04 6.85 6.64 2oqjH1 ILE 207 H 0.25 0.16 0.17 -0.55 8.25 8.28 2oqjH1 ILE 207 HA 0.10 0.32 0.95 -0.75 4.18 4.80 2oqjH1 ILE 207 HB 0.04 -0.14 0.03 -0.04 1.89 1.78 2oqjH1 ILE 207 HG12 0.04 0.05 -0.22 -0.04 1.49 1.32 2oqjH1 ILE 207 HG13 0.07 -0.09 -0.37 -0.04 1.21 0.78 2oqjH1 ILE 207 HG23 -0.03 0.02 -0.34 -0.04 0.93 0.54 2oqjH1 ILE 207 HD13 0.01 0.01 -0.11 -0.04 0.88 0.76 2oqjH1 CYS 208 H -0.22 0.61 0.25 -0.55 8.50 8.59 2oqjH1 CYS 208 HA -0.79 0.21 1.16 -0.75 4.58 4.41 2oqjH1 CYS 208 HB2 -1.43 0.05 0.03 -0.04 2.97 1.58 2oqjH1 CYS 208 HB3 -2.17 -0.01 -0.04 -0.04 2.97 0.71 2oqjH1 ASN 209 H -0.37 0.71 0.28 -0.55 8.53 8.60 2oqjH1 ASN 209 HA -0.16 0.24 0.87 -0.75 4.76 4.96 2oqjH1 ASN 209 HB2 -0.12 -0.02 -0.00 -0.04 2.88 2.70 2oqjH1 ASN 209 HB3 -0.09 0.06 -0.08 -0.04 2.79 2.64 2oqjH1 ASN 209 HD21 -0.05 -0.23 -0.17 -0.04 7.03 6.54 2oqjH1 ASN 209 HD22 -0.08 0.15 -0.27 -0.04 7.74 7.50 2oqjH1 VAL 210 H -0.14 0.72 0.34 -0.55 8.24 8.61 2oqjH1 VAL 210 HA -0.15 0.34 1.01 -0.75 4.13 4.58 2oqjH1 VAL 210 HB -0.14 -0.05 0.11 -0.04 2.12 2.00 2oqjH1 VAL 210 HG13 -0.17 0.00 -0.20 -0.04 0.97 0.56 2oqjH1 VAL 210 HG23 -0.19 0.01 -0.19 -0.04 0.95 0.53 2oqjH1 ASN 211 H -0.10 0.76 0.34 -0.55 8.53 8.99 2oqjH1 ASN 211 HA -0.05 0.28 1.01 -0.75 4.76 5.26 2oqjH1 ASN 211 HB2 -0.06 0.00 -0.11 -0.04 2.88 2.67 2oqjH1 ASN 211 HB3 -0.05 -0.10 0.12 -0.04 2.79 2.71 2oqjH1 ASN 211 HD21 -0.04 0.02 -0.09 -0.04 7.03 6.88 2oqjH1 ASN 211 HD22 -0.04 -0.02 -0.08 -0.04 7.74 7.56 2oqjH1 HIS 212 H 0.02 0.79 0.11 -0.55 8.41 8.78 2oqjH1 HIS 212 HA -0.10 0.22 0.87 -0.75 4.63 4.86 2oqjH1 HIS 212 HB2 -0.17 0.00 -0.02 -0.04 3.26 3.03 2oqjH1 HIS 212 HB3 -0.07 -0.07 0.20 -0.04 3.20 3.22 2oqjH1 HIS 212 HD2 -0.07 0.32 0.06 -0.04 6.97 7.23 2oqjH1 HIS 212 HE1 0.13 0.24 -0.15 -0.04 7.75 7.92 2oqjH1 LYS 213 H -0.10 0.20 -0.10 -0.55 8.42 7.86 2oqjH1 LYS 213 HA -0.09 0.02 0.31 -0.75 4.32 3.80 2oqjH1 LYS 213 HB2 -0.09 0.01 0.07 -0.04 1.87 1.82 2oqjH1 LYS 213 HB3 -0.10 0.07 -0.08 -0.04 1.79 1.64 2oqjH1 LYS 213 HG2 -0.06 -0.03 -0.03 -0.04 1.46 1.31 2oqjH1 LYS 213 HG3 -0.05 0.01 -0.02 -0.04 1.46 1.35 2oqjH1 LYS 213 HD2 -0.06 0.03 -0.02 -0.04 1.69 1.60 2oqjH1 LYS 213 HD3 -0.05 -0.01 0.01 -0.04 1.68 1.58 2oqjH1 LYS 213 HE2 -0.04 0.01 -0.03 -0.04 2.99 2.88 2oqjH1 LYS 213 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.89 2oqjH1 PRO 214 HA -0.14 0.06 0.39 -0.51 4.44 4.24 2oqjH1 PRO 214 HB2 -0.45 0.05 -0.04 -0.04 2.28 1.80 2oqjH1 PRO 214 HB3 -0.15 0.06 0.07 -0.04 2.02 1.96 2oqjH1 PRO 214 HG2 -0.28 0.14 -0.22 -0.04 2.03 1.63 2oqjH1 PRO 214 HG3 -0.18 0.04 -0.01 -0.04 2.03 1.84 2oqjH1 PRO 214 HD2 -0.83 0.04 -0.26 -0.04 3.68 2.59 2oqjH1 PRO 214 HD3 -0.23 0.04 0.02 -0.04 3.65 3.44 2oqjH1 SER 215 H -0.34 0.23 -0.28 -0.55 8.46 7.53 2oqjH1 SER 215 HA -0.00 0.20 0.78 -0.75 4.49 4.72 2oqjH1 SER 215 HB2 0.10 -0.03 0.06 -0.04 3.95 4.04 2oqjH1 SER 215 HB3 0.16 0.01 -0.18 -0.04 3.93 3.88 2oqjH1 ASN 216 H -0.08 0.37 -0.28 -0.55 8.53 7.99 2oqjH1 ASN 216 HA -0.04 0.00 0.24 -0.75 4.76 4.21 2oqjH1 ASN 216 HB2 -0.01 0.16 -0.08 -0.04 2.88 2.91 2oqjH1 ASN 216 HB3 -0.02 -0.08 0.18 -0.04 2.79 2.84 2oqjH1 ASN 216 HD21 -0.02 -0.03 -0.04 -0.04 7.03 6.91 2oqjH1 ASN 216 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.62 2oqjH1 THR 217 H 0.03 0.14 -0.39 -0.55 8.28 7.51 2oqjH1 THR 217 HA 0.00 0.09 0.46 -0.75 4.39 4.18 2oqjH1 THR 217 HB 0.08 -0.07 0.09 -0.04 4.32 4.38 2oqjH1 THR 217 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 2oqjH1 LYS 218 H -0.02 0.25 0.20 -0.55 8.42 8.29 2oqjH1 LYS 218 HA -0.05 0.35 0.92 -0.75 4.32 4.79 2oqjH1 LYS 218 HB2 -0.03 -0.00 0.12 -0.04 1.87 1.92 2oqjH1 LYS 218 HB3 -0.04 -0.04 -0.03 -0.04 1.79 1.64 2oqjH1 LYS 218 HG2 -0.04 -0.01 -0.04 -0.04 1.46 1.33 2oqjH1 LYS 218 HG3 -0.03 0.03 -0.51 -0.04 1.46 0.91 2oqjH1 LYS 218 HD2 -0.03 0.03 -0.06 -0.04 1.69 1.60 2oqjH1 LYS 218 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.50 2oqjH1 LYS 218 HE2 -0.03 -0.04 -0.10 -0.04 2.99 2.78 2oqjH1 LYS 218 HE3 -0.03 0.03 -0.15 -0.04 2.99 2.80 2oqjH1 VAL 219 H -0.08 0.54 0.25 -0.55 8.24 8.40 2oqjH1 VAL 219 HA -0.06 0.17 0.99 -0.75 4.13 4.48 2oqjH1 VAL 219 HB -0.11 -0.04 0.03 -0.04 2.12 1.96 2oqjH1 VAL 219 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.73 2oqjH1 VAL 219 HG23 -0.07 0.03 -0.23 -0.04 0.95 0.64 2oqjH1 ASP 220 H -0.06 0.23 0.12 -0.55 8.40 8.14 2oqjH1 ASP 220 HA -0.10 0.37 1.02 -0.75 4.63 5.16 2oqjH1 ASP 220 HB2 -0.04 0.01 0.16 -0.04 2.71 2.80 2oqjH1 ASP 220 HB3 -0.05 -0.04 -0.05 -0.04 2.70 2.53 2oqjH1 LYS 221 H -0.12 0.42 0.17 -0.55 8.42 8.34 2oqjH1 LYS 221 HA -0.03 0.17 0.94 -0.75 4.32 4.65 2oqjH1 LYS 221 HB2 -0.08 -0.02 -0.05 -0.04 1.87 1.68 2oqjH1 LYS 221 HB3 -0.07 -0.07 0.03 -0.04 1.79 1.64 2oqjH1 LYS 221 HG2 -0.00 -0.01 -0.13 -0.04 1.46 1.28 2oqjH1 LYS 221 HG3 0.02 0.08 -0.07 -0.04 1.46 1.44 2oqjH1 LYS 221 HD2 -0.02 -0.02 0.08 -0.04 1.69 1.68 2oqjH1 LYS 221 HD3 -0.06 0.05 0.06 -0.04 1.68 1.68 2oqjH1 LYS 221 HE2 0.04 0.04 0.14 -0.04 2.99 3.16 2oqjH1 LYS 221 HE3 0.03 -0.00 0.09 -0.04 2.99 3.06 2oqjH1 LYS 222 H 0.02 0.18 0.16 -0.55 8.42 8.23 2oqjH1 LYS 222 HA 0.10 0.20 1.02 -0.75 4.32 4.89 2oqjH1 LYS 222 HB2 0.08 0.04 -0.06 -0.04 1.87 1.89 2oqjH1 LYS 222 HB3 0.04 -0.06 -0.02 -0.04 1.79 1.72 2oqjH1 LYS 222 HG2 0.05 0.00 0.08 -0.04 1.46 1.56 2oqjH1 LYS 222 HG3 0.05 0.02 -0.05 -0.04 1.46 1.43 2oqjH1 LYS 222 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2oqjH1 LYS 222 HD3 0.02 -0.02 0.13 -0.04 1.68 1.77 2oqjH1 LYS 222 HE2 0.02 0.00 0.04 -0.04 2.99 3.01 2oqjH1 LYS 222 HE3 0.03 0.01 0.04 -0.04 2.99 3.02 2oqjH1 VAL 225 H 0.24 0.70 0.35 -0.55 8.24 8.98 2oqjH1 VAL 225 HA 0.13 0.10 0.80 -0.75 4.13 4.40 2oqjH1 VAL 225 HB 0.30 -0.02 0.09 -0.04 2.12 2.45 2oqjH1 VAL 225 HG13 0.13 -0.03 -0.21 -0.04 0.97 0.82 2oqjH1 VAL 225 HG23 0.27 0.00 -0.15 -0.04 0.95 1.03 2oqjH1 GLU 226 H 0.09 0.25 0.18 -0.55 8.60 8.58 2oqjH1 GLU 226 HA 0.11 0.19 0.82 -0.75 4.29 4.66 2oqjH1 GLU 226 HB2 0.07 -0.04 -0.04 -0.04 2.09 2.05 2oqjH1 GLU 226 HB3 0.06 0.11 0.01 -0.04 1.99 2.13 2oqjH1 GLU 226 HG2 0.09 0.10 0.04 -0.04 2.34 2.53 2oqjH1 GLU 226 HG3 0.11 -0.03 -0.40 -0.04 2.34 1.98 2oqjH1 PRO 227 HA 0.04 0.09 0.43 -0.51 4.44 4.49 2oqjH1 PRO 227 HB2 0.03 -0.03 -0.05 -0.04 2.28 2.19 2oqjH1 PRO 227 HB3 0.03 0.02 0.07 -0.04 2.02 2.10 2oqjH1 PRO 227 HG2 0.04 0.04 0.05 -0.04 2.03 2.12 2oqjH1 PRO 227 HG3 0.05 0.05 0.01 -0.04 2.03 2.09 2oqjH1 PRO 227 HD2 0.07 0.14 0.23 -0.04 3.68 4.08 2oqjH1 PRO 227 HD3 0.08 0.13 0.16 -0.04 3.65 3.97 2oqjH1 LYS 228 H 0.03 0.14 0.10 -0.55 8.42 8.14 2oqjH1 LYS 228 HA 0.03 0.19 0.32 -0.75 4.32 4.10 2oqjH1 LYS 228 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 2oqjH1 LYS 228 HB3 0.02 -0.03 0.10 -0.04 1.79 1.84 2oqjH1 LYS 228 HG2 0.03 0.05 0.04 -0.04 1.46 1.54 2oqjH1 LYS 228 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 2oqjH1 LYS 228 HD2 0.01 -0.03 0.05 -0.04 1.69 1.68 2oqjH1 LYS 228 HD3 0.02 0.03 0.05 -0.04 1.68 1.75 2oqjH1 LYS 228 HE2 0.01 -0.02 0.03 -0.04 2.99 2.97 2oqjH1 LYS 228 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97