============================================================================= 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 46.327 6.500 20.141 -99.200 -91.000 HIS 32 0.900 47.514 5.763 25.684 -99.200 -91.000 TRP 36 1.040 57.640 14.390 19.685 -99.200 -91.000 TRP6 36 1.020 57.076 13.993 17.420 -99.200 -91.000 TRP 47 1.040 62.372 9.649 26.055 -99.200 -91.000 TRP6 47 1.020 63.191 11.286 27.544 -99.200 -91.000 TYR 57 0.840 58.741 16.214 34.490 -99.200 -91.000 TYR 60 0.840 61.695 19.142 26.888 -99.200 -91.000 PHE 68 1.000 65.374 18.891 19.778 -99.200 -91.000 PHE 78 1.000 46.297 17.203 15.000 -99.200 -91.000 TYR 80 0.840 51.297 20.838 17.435 -99.200 -91.000 HIS 84 0.900 62.939 26.851 18.339 -99.200 -91.000 TYR 94 0.840 64.147 13.898 15.320 -99.200 -91.000 TYR 95 0.840 61.172 6.020 14.133 -99.200 -91.000 PHE 110 1.000 58.265 4.881 24.870 -99.200 -91.000 TRP 113 1.040 57.238 2.504 18.813 -99.200 -91.000 TRP6 113 1.020 59.312 3.539 19.274 -99.200 -91.000 PHE 132 1.000 79.005 34.058 -10.973 -99.200 -91.000 TYR 155 0.840 73.178 36.500 -0.276 -99.200 -91.000 PHE 156 1.000 70.500 29.976 4.937 -99.200 -91.000 TRP 164 1.040 78.682 49.648 -6.782 -99.200 -91.000 TRP6 164 1.020 79.543 48.535 -8.679 -99.200 -91.000 HIS 174 0.900 68.586 53.011 -7.681 -99.200 -91.000 PHE 176 1.000 67.515 46.688 -8.170 -99.200 -91.000 TYR 186 0.840 67.922 34.473 1.705 -99.200 -91.000 TYR 204 0.840 82.896 53.091 -12.880 -99.200 -91.000 HIS 210 0.900 76.978 36.057 3.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqjE1 GLU 1 HA 0.03 -0.05 0.10 -0.75 4.29 3.61 2oqjE1 GLU 1 HB2 0.01 0.06 0.05 -0.04 2.09 2.17 2oqjE1 GLU 1 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 2oqjE1 GLU 1 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 2oqjE1 GLU 1 HG3 0.01 -0.02 0.03 -0.04 2.34 2.32 2oqjE1 VAL 2 H 0.01 0.03 0.05 -0.55 8.24 7.78 2oqjE1 VAL 2 HA 0.14 0.16 0.40 -0.75 4.13 4.08 2oqjE1 VAL 2 HB -0.09 -0.04 0.11 -0.04 2.12 2.07 2oqjE1 VAL 2 HG13 -0.40 -0.02 -0.23 -0.04 0.97 0.28 2oqjE1 VAL 2 HG23 -0.11 0.00 0.01 -0.04 0.95 0.81 2oqjE1 GLN 3 H 0.17 0.52 0.38 -0.55 8.47 8.99 2oqjE1 GLN 3 HA 0.08 0.17 0.91 -0.75 4.36 4.76 2oqjE1 GLN 3 HB2 0.05 -0.07 0.10 -0.04 2.15 2.20 2oqjE1 GLN 3 HB3 0.05 -0.01 -0.02 -0.04 2.02 2.00 2oqjE1 GLN 3 HG2 0.05 -0.02 -0.02 -0.04 2.40 2.36 2oqjE1 GLN 3 HG3 0.04 0.22 -0.41 -0.04 2.39 2.21 2oqjE1 GLN 3 HE21 0.02 -0.08 -0.02 -0.04 6.97 6.85 2oqjE1 GLN 3 HE22 0.03 0.02 -0.05 -0.04 7.69 7.64 2oqjE1 LEU 4 H 0.08 0.31 0.16 -0.55 8.37 8.37 2oqjE1 LEU 4 HA 0.02 0.23 0.85 -0.75 4.35 4.69 2oqjE1 LEU 4 HB2 0.05 -0.03 -0.14 -0.04 1.64 1.48 2oqjE1 LEU 4 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 2oqjE1 LEU 4 HG 0.16 0.09 -0.26 -0.04 1.64 1.59 2oqjE1 LEU 4 HD13 0.01 -0.04 -0.57 -0.04 0.93 0.30 2oqjE1 LEU 4 HD23 -0.11 0.02 -0.30 -0.04 0.89 0.46 2oqjE1 VAL 5 H 0.02 0.69 0.24 -0.55 8.24 8.63 2oqjE1 VAL 5 HA 0.08 0.04 0.76 -0.75 4.13 4.26 2oqjE1 VAL 5 HB 0.05 0.09 -0.09 -0.04 2.12 2.13 2oqjE1 VAL 5 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 2oqjE1 VAL 5 HG23 0.06 0.01 -0.04 -0.04 0.95 0.94 2oqjE1 GLU 6 H 0.11 0.10 0.18 -0.55 8.60 8.44 2oqjE1 GLU 6 HA 0.17 0.23 1.01 -0.75 4.29 4.94 2oqjE1 GLU 6 HB2 0.18 -0.03 -0.01 -0.04 2.09 2.20 2oqjE1 GLU 6 HB3 0.34 0.13 0.09 -0.04 1.99 2.51 2oqjE1 GLU 6 HG2 0.39 0.02 -0.01 -0.04 2.34 2.70 2oqjE1 GLU 6 HG3 0.10 -0.00 -0.01 -0.04 2.34 2.39 2oqjE1 SER 7 H 0.12 0.68 0.39 -0.55 8.46 9.10 2oqjE1 SER 7 HA 0.04 0.09 0.62 -0.75 4.49 4.49 2oqjE1 SER 7 HB2 0.02 -0.00 0.11 -0.04 3.95 4.03 2oqjE1 SER 7 HB3 0.04 0.09 0.02 -0.04 3.93 4.04 2oqjE1 GLY 8 H -0.01 0.15 0.19 -0.55 8.43 8.22 2oqjE1 GLY 8 HA2 -0.05 0.03 0.40 -0.51 4.01 3.89 2oqjE1 GLY 8 HA3 -0.07 0.23 1.06 -0.51 4.01 4.72 2oqjE1 GLY 9 H -0.03 -0.07 0.00 -0.55 8.43 7.79 2oqjE1 GLY 9 HA2 -0.10 0.06 0.23 -0.51 4.01 3.69 2oqjE1 GLY 9 HA3 -0.04 0.05 0.27 -0.51 4.01 3.78 2oqjE1 GLY 10 H -0.05 0.42 0.40 -0.55 8.43 8.65 2oqjE1 GLY 10 HA2 -0.03 -0.02 0.32 -0.51 4.01 3.77 2oqjE1 GLY 10 HA3 -0.05 0.15 0.72 -0.51 4.01 4.32 2oqjE1 LEU 11 H -0.05 0.19 0.18 -0.55 8.37 8.15 2oqjE1 LEU 11 HA -0.04 0.25 1.05 -0.75 4.35 4.85 2oqjE1 LEU 11 HB2 -0.05 -0.02 0.15 -0.04 1.64 1.67 2oqjE1 LEU 11 HB3 -0.06 0.03 -0.06 -0.04 1.64 1.51 2oqjE1 LEU 11 HG -0.03 0.04 -0.01 -0.04 1.64 1.59 2oqjE1 LEU 11 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.70 2oqjE1 LEU 11 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.77 2oqjE1 VAL 12 H -0.05 0.71 0.34 -0.55 8.24 8.68 2oqjE1 VAL 12 HA -0.06 0.15 0.88 -0.75 4.13 4.34 2oqjE1 VAL 12 HB -0.05 -0.05 -0.14 -0.04 2.12 1.83 2oqjE1 VAL 12 HG13 -0.05 0.09 -0.19 -0.04 0.97 0.77 2oqjE1 VAL 12 HG23 -0.09 0.01 -0.35 -0.04 0.95 0.48 2oqjE1 LYS 13 H -0.08 0.13 0.12 -0.55 8.42 8.05 2oqjE1 LYS 13 HA -0.07 0.08 0.76 -0.75 4.32 4.33 2oqjE1 LYS 13 HB2 -0.14 -0.06 0.11 -0.04 1.87 1.74 2oqjE1 LYS 13 HB3 -0.07 0.17 0.06 -0.04 1.79 1.91 2oqjE1 LYS 13 HG2 -0.24 0.21 0.02 -0.04 1.46 1.41 2oqjE1 LYS 13 HG3 -0.22 -0.12 -0.09 -0.04 1.46 0.99 2oqjE1 LYS 13 HD2 -0.69 -0.04 0.01 -0.04 1.69 0.92 2oqjE1 LYS 13 HD3 -1.50 0.03 -0.05 -0.04 1.68 0.11 2oqjE1 LYS 13 HE2 -0.39 -0.00 -0.09 -0.04 2.99 2.47 2oqjE1 LYS 13 HE3 -0.32 -0.04 -0.07 -0.04 2.99 2.51 2oqjE1 ALA 14 H -0.00 0.29 -0.07 -0.55 8.40 8.08 2oqjE1 ALA 14 HA 0.02 0.07 0.26 -0.75 4.34 3.93 2oqjE1 ALA 14 HB3 0.02 0.01 0.05 -0.04 1.41 1.46 2oqjE1 GLY 15 H 0.04 0.66 0.21 -0.55 8.43 8.78 2oqjE1 GLY 15 HA2 0.04 -0.06 0.33 -0.51 4.01 3.82 2oqjE1 GLY 15 HA3 0.05 0.15 0.74 -0.51 4.01 4.44 2oqjE1 GLY 16 H 0.03 0.46 -0.22 -0.55 8.43 8.15 2oqjE1 GLY 16 HA2 0.05 0.06 0.47 -0.51 4.01 4.08 2oqjE1 GLY 16 HA3 0.03 0.08 0.33 -0.51 4.01 3.94 2oqjE1 SER 17 H -0.02 0.15 0.22 -0.55 8.46 8.27 2oqjE1 SER 17 HA -0.18 0.40 1.05 -0.75 4.49 5.01 2oqjE1 SER 17 HB2 -0.05 -0.05 0.07 -0.04 3.95 3.88 2oqjE1 SER 17 HB3 -0.27 -0.02 0.07 -0.04 3.93 3.67 2oqjE1 LEU 18 H -0.36 0.55 0.30 -0.55 8.37 8.32 2oqjE1 LEU 18 HA -0.18 0.04 0.48 -0.75 4.35 3.94 2oqjE1 LEU 18 HB2 -0.17 0.10 -0.26 -0.04 1.64 1.26 2oqjE1 LEU 18 HB3 -0.29 -0.05 -0.11 -0.04 1.64 1.16 2oqjE1 LEU 18 HG -0.21 0.06 -0.17 -0.04 1.64 1.27 2oqjE1 LEU 18 HD13 -0.11 0.03 0.03 -0.04 0.93 0.84 2oqjE1 LEU 18 HD23 -0.19 -0.02 -0.22 -0.04 0.89 0.42 2oqjE1 ILE 19 H -0.18 0.22 0.18 -0.55 8.25 7.92 2oqjE1 ILE 19 HA -0.29 0.31 1.12 -0.75 4.18 4.56 2oqjE1 ILE 19 HB -0.10 -0.00 0.07 -0.04 1.89 1.82 2oqjE1 ILE 19 HG12 -0.18 -0.02 -0.07 -0.04 1.49 1.19 2oqjE1 ILE 19 HG13 -0.21 -0.13 -0.31 -0.04 1.21 0.53 2oqjE1 ILE 19 HG23 -0.05 -0.00 -0.18 -0.04 0.93 0.65 2oqjE1 ILE 19 HD13 -0.09 0.01 -0.05 -0.04 0.88 0.71 2oqjE1 LEU 20 H -0.34 0.54 0.32 -0.55 8.37 8.35 2oqjE1 LEU 20 HA -0.13 0.25 1.15 -0.75 4.35 4.87 2oqjE1 LEU 20 HB2 -0.85 -0.09 0.06 -0.04 1.64 0.71 2oqjE1 LEU 20 HB3 -0.23 0.07 0.04 -0.04 1.64 1.48 2oqjE1 LEU 20 HG -0.57 0.05 -0.19 -0.04 1.64 0.88 2oqjE1 LEU 20 HD13 -0.67 -0.01 -0.15 -0.04 0.93 0.06 2oqjE1 LEU 20 HD23 -0.25 0.02 -0.41 -0.04 0.89 0.21 2oqjE1 SER 21 H 0.03 0.48 0.35 -0.55 8.46 8.77 2oqjE1 SER 21 HA -0.01 0.35 1.06 -0.75 4.49 5.14 2oqjE1 SER 21 HB2 -0.37 -0.04 0.12 -0.04 3.95 3.62 2oqjE1 SER 21 HB3 0.02 -0.02 0.00 -0.04 3.93 3.90 2oqjE1 CYS 22 H 0.01 0.23 0.21 -0.55 8.50 8.41 2oqjE1 CYS 22 HA 0.11 0.23 0.85 -0.75 4.58 5.02 2oqjE1 CYS 22 HB2 0.04 0.00 -0.06 -0.04 2.97 2.91 2oqjE1 CYS 22 HB3 0.01 0.03 -0.06 -0.04 2.97 2.91 2oqjE1 GLY 23 H 0.10 0.51 0.33 -0.55 8.43 8.82 2oqjE1 GLY 23 HA2 -0.16 0.29 1.03 -0.51 4.01 4.65 2oqjE1 GLY 23 HA3 0.07 0.03 0.43 -0.51 4.01 4.03 2oqjE1 VAL 24 H -0.33 0.31 0.30 -0.55 8.24 7.97 2oqjE1 VAL 24 HA -0.11 0.18 1.09 -0.75 4.13 4.54 2oqjE1 VAL 24 HB -0.54 0.12 0.08 -0.04 2.12 1.74 2oqjE1 VAL 24 HG13 -0.24 -0.03 -0.26 -0.04 0.97 0.40 2oqjE1 VAL 24 HG23 -0.66 -0.00 -0.06 -0.04 0.95 0.18 2oqjE1 SER 25 H -0.02 0.79 0.31 -0.55 8.46 8.99 2oqjE1 SER 25 HA -0.08 0.10 0.89 -0.75 4.49 4.64 2oqjE1 SER 25 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 2oqjE1 SER 25 HB3 0.01 0.08 0.01 -0.04 3.93 4.00 2oqjE1 ASN 26 H -0.04 0.14 0.12 -0.55 8.53 8.21 2oqjE1 ASN 26 HA 0.03 -0.00 0.29 -0.75 4.76 4.32 2oqjE1 ASN 26 HB2 0.10 0.26 -0.52 -0.04 2.88 2.68 2oqjE1 ASN 26 HB3 0.07 -0.06 0.04 -0.04 2.79 2.81 2oqjE1 ASN 26 HD21 0.02 -0.04 -0.04 -0.04 7.03 6.93 2oqjE1 ASN 26 HD22 0.04 0.53 -0.13 -0.04 7.74 8.14 2oqjE1 PHE 27 H -0.13 0.24 -0.19 -0.55 8.34 7.71 2oqjE1 PHE 27 HA -0.01 0.03 0.18 -0.75 4.62 4.06 2oqjE1 PHE 27 HB2 0.01 -0.05 0.12 -0.04 3.15 3.19 2oqjE1 PHE 27 HB3 -0.03 0.26 0.11 -0.04 3.06 3.36 2oqjE1 PHE 27 HD2 -0.06 0.16 -0.33 -0.04 7.28 7.01 2oqjE1 PHE 27 HE2 -0.20 0.06 -0.23 -0.04 7.38 6.96 2oqjE1 PHE 27 HZ -0.22 -0.02 -0.23 -0.04 7.32 6.81 2oqjE1 ARG 28 H 0.17 0.18 0.10 -0.55 8.46 8.37 2oqjE1 ARG 28 HA -0.18 0.20 0.91 -0.75 4.34 4.52 2oqjE1 ARG 28 HB2 0.05 -0.01 0.11 -0.04 1.90 2.01 2oqjE1 ARG 28 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 2oqjE1 ARG 28 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.58 2oqjE1 ARG 28 HG3 -0.00 0.03 0.00 -0.04 1.67 1.66 2oqjE1 ARG 28 HD2 -0.08 0.03 -0.26 -0.04 3.22 2.86 2oqjE1 ARG 28 HD3 -0.04 0.03 -0.05 -0.04 3.22 3.12 2oqjE1 ILE 29 H -0.18 0.22 0.13 -0.55 8.25 7.87 2oqjE1 ILE 29 HA 0.20 0.17 0.43 -0.75 4.18 4.23 2oqjE1 ILE 29 HB -0.01 0.05 -0.02 -0.04 1.89 1.87 2oqjE1 ILE 29 HG12 -0.14 0.00 0.07 -0.04 1.49 1.39 2oqjE1 ILE 29 HG13 -0.03 -0.03 -0.11 -0.04 1.21 1.00 2oqjE1 ILE 29 HG23 -0.25 0.03 -0.13 -0.04 0.93 0.54 2oqjE1 ILE 29 HD13 -0.04 0.00 -0.24 -0.04 0.88 0.56 2oqjE1 SER 30 H 0.01 0.09 -0.17 -0.55 8.46 7.85 2oqjE1 SER 30 HA 0.02 0.02 0.28 -0.75 4.49 4.06 2oqjE1 SER 30 HB2 0.01 0.01 0.10 -0.04 3.95 4.02 2oqjE1 SER 30 HB3 0.00 -0.02 0.12 -0.04 3.93 4.00 2oqjE1 ALA 31 H 0.09 0.17 -0.57 -0.55 8.40 7.55 2oqjE1 ALA 31 HA -0.07 0.10 0.65 -0.75 4.34 4.26 2oqjE1 ALA 31 HB3 -0.16 0.01 0.06 -0.04 1.41 1.27 2oqjE1 HIS 32 H 0.13 0.63 -0.09 -0.55 8.41 8.53 2oqjE1 HIS 32 HA -0.02 0.18 0.95 -0.75 4.63 4.99 2oqjE1 HIS 32 HB2 0.01 -0.05 -0.04 -0.04 3.26 3.15 2oqjE1 HIS 32 HB3 -0.07 0.14 0.07 -0.04 3.20 3.30 2oqjE1 HIS 32 HD2 0.16 0.07 0.02 -0.04 6.97 7.17 2oqjE1 HIS 32 HE1 -0.11 -0.06 -0.03 -0.04 7.75 7.50 2oqjE1 THR 33 H 0.03 0.17 0.23 -0.55 8.28 8.16 2oqjE1 THR 33 HA 0.01 0.21 0.82 -0.75 4.39 4.68 2oqjE1 THR 33 HB -0.02 -0.04 0.18 -0.04 4.32 4.40 2oqjE1 THR 33 HG23 0.02 0.03 -0.18 -0.04 1.22 1.05 2oqjE1 MET 34 H -0.04 0.39 0.27 -0.55 8.47 8.54 2oqjE1 MET 34 HA -0.23 0.20 1.02 -0.75 4.52 4.75 2oqjE1 MET 34 HB2 -0.09 -0.06 0.07 -0.04 2.15 2.03 2oqjE1 MET 34 HB3 -0.25 0.01 -0.03 -0.04 2.03 1.72 2oqjE1 MET 34 HG2 -0.03 0.14 -0.19 -0.04 2.63 2.51 2oqjE1 MET 34 HG3 -0.08 -0.06 -0.12 -0.04 2.56 2.26 2oqjE1 MET 34 HE3 -0.18 0.01 -0.23 -0.04 2.10 1.66 2oqjE1 ASN 35 H -0.43 0.63 0.37 -0.55 8.53 8.55 2oqjE1 ASN 35 HA -0.07 0.25 1.20 -0.75 4.76 5.39 2oqjE1 ASN 35 HB2 -0.56 -0.03 -0.02 -0.04 2.88 2.24 2oqjE1 ASN 35 HB3 0.16 0.03 0.01 -0.04 2.79 2.95 2oqjE1 ASN 35 HD21 -0.51 -0.01 -0.27 -0.04 7.03 6.20 2oqjE1 ASN 35 HD22 -0.83 0.21 -0.15 -0.04 7.74 6.93 2oqjE1 TRP 36 H 0.09 0.57 0.33 -0.55 7.97 8.41 2oqjE1 TRP 36 HA 0.04 0.30 1.11 -0.75 4.62 5.31 2oqjE1 TRP 36 HB2 -0.02 -0.11 0.14 -0.04 3.23 3.20 2oqjE1 TRP 36 HB3 0.13 0.06 -0.03 -0.04 3.23 3.34 2oqjE1 TRP 36 HD1 -0.01 -0.05 -0.18 -0.04 7.22 6.95 2oqjE1 TRP 36 HE1 0.01 0.12 -0.39 -0.04 10.20 9.90 2oqjE1 TRP 36 HE3 0.16 0.10 -0.34 -0.04 7.59 7.47 2oqjE1 TRP 36 HZ2 -0.04 0.11 -0.51 -0.04 7.44 6.96 2oqjE1 TRP 36 HZ3 0.07 -0.03 -0.29 -0.04 7.13 6.84 2oqjE1 TRP 36 HH2 -0.01 0.14 -0.37 -0.04 7.19 6.91 2oqjE1 VAL 37 H 0.38 0.96 0.40 -0.55 8.24 9.43 2oqjE1 VAL 37 HA 0.24 0.14 1.05 -0.75 4.13 4.81 2oqjE1 VAL 37 HB 0.60 0.00 -0.02 -0.04 2.12 2.66 2oqjE1 VAL 37 HG13 0.51 0.01 -0.18 -0.04 0.97 1.27 2oqjE1 VAL 37 HG23 0.27 -0.02 -0.26 -0.04 0.95 0.90 2oqjE1 ARG 38 H 0.16 0.61 0.34 -0.55 8.46 9.02 2oqjE1 ARG 38 HA -0.02 0.37 1.14 -0.75 4.34 5.09 2oqjE1 ARG 38 HB2 -0.71 0.07 -0.16 -0.04 1.90 1.06 2oqjE1 ARG 38 HB3 -0.78 -0.06 -0.22 -0.04 1.80 0.70 2oqjE1 ARG 38 HG2 -0.06 -0.00 0.01 -0.04 1.67 1.58 2oqjE1 ARG 38 HG3 -0.10 -0.04 -0.21 -0.04 1.67 1.28 2oqjE1 ARG 38 HD2 -0.20 0.15 -0.23 -0.04 3.22 2.90 2oqjE1 ARG 38 HD3 -0.18 -0.04 -0.16 -0.04 3.22 2.80 2oqjE1 ARG 39 H 0.07 0.66 0.31 -0.55 8.46 8.94 2oqjE1 ARG 39 HA 0.10 0.26 1.05 -0.75 4.34 4.99 2oqjE1 ARG 39 HB2 0.34 -0.05 0.00 -0.04 1.90 2.15 2oqjE1 ARG 39 HB3 0.19 -0.09 0.17 -0.04 1.80 2.02 2oqjE1 ARG 39 HG2 0.07 0.09 -0.24 -0.04 1.67 1.55 2oqjE1 ARG 39 HG3 0.07 0.14 -0.22 -0.04 1.67 1.62 2oqjE1 ARG 39 HD2 0.10 -0.07 -0.06 -0.04 3.22 3.15 2oqjE1 ARG 39 HD3 0.10 -0.06 -0.06 -0.04 3.22 3.16 2oqjE1 VAL 40 H 0.03 0.34 0.15 -0.55 8.24 8.21 2oqjE1 VAL 40 HA 0.00 0.25 0.67 -0.75 4.13 4.30 2oqjE1 VAL 40 HB 0.02 0.03 0.16 -0.04 2.12 2.29 2oqjE1 VAL 40 HG13 0.01 0.05 -0.05 -0.04 0.97 0.94 2oqjE1 VAL 40 HG23 0.03 -0.03 -0.02 -0.04 0.95 0.89 2oqjE1 PRO 41 HA 0.02 0.11 0.44 -0.51 4.44 4.50 2oqjE1 PRO 41 HB2 0.02 -0.00 -0.01 -0.04 2.28 2.24 2oqjE1 PRO 41 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 2oqjE1 PRO 41 HG2 0.02 0.04 0.06 -0.04 2.03 2.10 2oqjE1 PRO 41 HG3 0.02 0.04 0.02 -0.04 2.03 2.07 2oqjE1 PRO 41 HD2 0.02 0.05 0.22 -0.04 3.68 3.92 2oqjE1 PRO 41 HD3 0.02 0.37 0.23 -0.04 3.65 4.22 2oqjE1 GLY 42 H 0.02 0.08 -0.23 -0.55 8.43 7.75 2oqjE1 GLY 42 HA2 0.01 0.07 0.41 -0.51 4.01 3.99 2oqjE1 GLY 42 HA3 0.02 -0.03 0.25 -0.51 4.01 3.73 2oqjE1 GLY 43 H 0.02 0.33 -0.40 -0.55 8.43 7.84 2oqjE1 GLY 43 HA2 0.02 0.06 0.23 -0.51 4.01 3.81 2oqjE1 GLY 43 HA3 0.01 0.16 0.82 -0.51 4.01 4.49 2oqjE1 GLY 44 H 0.02 -0.01 -0.12 -0.55 8.43 7.78 2oqjE1 GLY 44 HA2 0.01 0.11 0.47 -0.51 4.01 4.09 2oqjE1 GLY 44 HA3 0.02 0.02 0.28 -0.51 4.01 3.83 2oqjE1 LEU 45 H 0.04 0.11 0.19 -0.55 8.37 8.16 2oqjE1 LEU 45 HA 0.11 0.32 1.00 -0.75 4.35 5.02 2oqjE1 LEU 45 HB2 0.09 -0.05 0.04 -0.04 1.64 1.68 2oqjE1 LEU 45 HB3 0.19 -0.01 -0.03 -0.04 1.64 1.75 2oqjE1 LEU 45 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 2oqjE1 LEU 45 HD13 -0.11 -0.00 -0.06 -0.04 0.93 0.72 2oqjE1 LEU 45 HD23 0.03 0.02 -0.16 -0.04 0.89 0.74 2oqjE1 GLU 46 H 0.15 0.64 0.33 -0.55 8.60 9.17 2oqjE1 GLU 46 HA 0.16 0.11 0.87 -0.75 4.29 4.68 2oqjE1 GLU 46 HB2 0.06 0.03 0.09 -0.04 2.09 2.23 2oqjE1 GLU 46 HB3 0.09 0.05 -0.06 -0.04 1.99 2.03 2oqjE1 GLU 46 HG2 0.08 0.01 -0.02 -0.04 2.34 2.37 2oqjE1 GLU 46 HG3 0.06 -0.02 -0.35 -0.04 2.34 1.98 2oqjE1 TRP 47 H 0.37 0.14 0.11 -0.55 7.97 8.04 2oqjE1 TRP 47 HA 0.19 0.09 0.75 -0.75 4.62 4.89 2oqjE1 TRP 47 HB2 0.11 0.01 0.06 -0.04 3.23 3.37 2oqjE1 TRP 47 HB3 0.09 -0.02 0.11 -0.04 3.23 3.36 2oqjE1 TRP 47 HD1 0.31 0.00 -0.06 -0.04 7.22 7.42 2oqjE1 TRP 47 HE1 0.12 0.04 -0.20 -0.04 10.20 10.12 2oqjE1 TRP 47 HE3 0.08 -0.05 -0.17 -0.04 7.59 7.41 2oqjE1 TRP 47 HZ2 0.01 -0.00 -0.32 -0.04 7.44 7.09 2oqjE1 TRP 47 HZ3 0.08 0.04 -0.48 -0.04 7.13 6.73 2oqjE1 TRP 47 HH2 0.03 -0.07 -0.58 -0.04 7.19 6.53 2oqjE1 VAL 48 H -0.41 0.61 0.43 -0.55 8.24 8.31 2oqjE1 VAL 48 HA -0.27 0.08 0.74 -0.75 4.13 3.93 2oqjE1 VAL 48 HB 0.09 0.11 0.00 -0.04 2.12 2.28 2oqjE1 VAL 48 HG13 0.19 -0.01 -0.20 -0.04 0.97 0.92 2oqjE1 VAL 48 HG23 0.09 0.02 -0.19 -0.04 0.95 0.83 2oqjE1 ALA 49 H -0.59 0.37 0.38 -0.55 8.40 8.02 2oqjE1 ALA 49 HA -0.74 0.26 0.80 -0.75 4.34 3.91 2oqjE1 ALA 49 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 2oqjE1 SER 50 H -0.17 0.55 0.39 -0.55 8.46 8.68 2oqjE1 SER 50 HA 0.06 0.27 0.78 -0.75 4.49 4.85 2oqjE1 SER 50 HB2 0.16 0.06 0.00 -0.04 3.95 4.13 2oqjE1 SER 50 HB3 0.51 0.02 -0.09 -0.04 3.93 4.34 2oqjE1 ILE 51 H 0.01 0.47 0.32 -0.55 8.25 8.50 2oqjE1 ILE 51 HA -0.03 0.25 1.03 -0.75 4.18 4.67 2oqjE1 ILE 51 HB 0.03 0.10 -0.01 -0.04 1.89 1.97 2oqjE1 ILE 51 HG12 0.01 -0.10 0.18 -0.04 1.49 1.54 2oqjE1 ILE 51 HG13 0.04 -0.05 -0.08 -0.04 1.21 1.07 2oqjE1 ILE 51 HG23 0.03 -0.02 -0.09 -0.04 0.93 0.81 2oqjE1 ILE 51 HD13 0.07 -0.02 -0.18 -0.04 0.88 0.71 2oqjE1 SER 52 H 0.05 0.53 0.24 -0.55 8.46 8.73 2oqjE1 SER 52 HA 0.05 0.07 0.64 -0.75 4.49 4.50 2oqjE1 SER 52 HB2 0.07 0.03 0.15 -0.04 3.95 4.16 2oqjE1 SER 52 HB3 0.13 0.05 0.13 -0.04 3.93 4.20 2oqjE1 THR 52 H 0.03 0.12 0.08 -0.55 8.28 7.96 2oqjE1 THR 52 HA 0.03 0.12 0.44 -0.75 4.39 4.23 2oqjE1 THR 52 HB 0.01 0.09 0.05 -0.04 4.32 4.42 2oqjE1 THR 52 HG23 -0.00 0.02 -0.19 -0.04 1.22 1.01 2oqjE1 SER 53 H 0.03 0.14 0.17 -0.55 8.46 8.25 2oqjE1 SER 53 HA 0.03 -0.03 0.33 -0.75 4.49 4.08 2oqjE1 SER 53 HB2 0.03 0.03 0.21 -0.04 3.95 4.18 2oqjE1 SER 53 HB3 0.02 -0.02 0.10 -0.04 3.93 4.00 2oqjE1 SER 54 H 0.04 0.34 -0.38 -0.55 8.46 7.92 2oqjE1 SER 54 HA 0.05 0.03 0.20 -0.75 4.49 4.02 2oqjE1 SER 54 HB2 0.05 0.12 -0.21 -0.04 3.95 3.87 2oqjE1 SER 54 HB3 0.05 0.01 0.12 -0.04 3.93 4.08 2oqjE1 THR 55 H 0.06 0.30 -0.43 -0.55 8.28 7.66 2oqjE1 THR 55 HA 0.07 0.08 0.33 -0.75 4.39 4.12 2oqjE1 THR 55 HB 0.09 -0.09 0.03 -0.04 4.32 4.31 2oqjE1 THR 55 HG23 0.06 -0.01 -0.02 -0.04 1.22 1.21 2oqjE1 TYR 56 H 0.14 0.05 -0.10 -0.55 8.29 7.83 2oqjE1 TYR 56 HA 0.05 0.18 0.72 -0.75 4.56 4.76 2oqjE1 TYR 56 HB2 0.04 0.09 -0.13 -0.04 3.06 3.01 2oqjE1 TYR 56 HB3 0.03 -0.09 -0.01 -0.04 2.98 2.87 2oqjE1 TYR 56 HD2 0.05 -0.01 -0.05 -0.04 7.15 7.10 2oqjE1 TYR 56 HE2 0.07 -0.03 -0.05 -0.04 6.85 6.80 2oqjE1 ARG 57 H -0.40 0.26 0.17 -0.55 8.46 7.93 2oqjE1 ARG 57 HA -0.27 0.28 1.11 -0.75 4.34 4.71 2oqjE1 ARG 57 HB2 -0.10 -0.03 0.13 -0.04 1.90 1.87 2oqjE1 ARG 57 HB3 -0.26 0.05 0.16 -0.04 1.80 1.71 2oqjE1 ARG 57 HG2 -0.03 -0.03 -0.10 -0.04 1.67 1.48 2oqjE1 ARG 57 HG3 -0.02 -0.03 -0.11 -0.04 1.67 1.46 2oqjE1 ARG 57 HD2 0.10 -0.04 0.06 -0.04 3.22 3.30 2oqjE1 ARG 57 HD3 0.08 0.22 0.13 -0.04 3.22 3.61 2oqjE1 ASP 58 H -0.28 0.49 0.30 -0.55 8.40 8.37 2oqjE1 ASP 58 HA -0.16 0.19 1.02 -0.75 4.63 4.93 2oqjE1 ASP 58 HB2 0.10 -0.02 -0.12 -0.04 2.71 2.63 2oqjE1 ASP 58 HB3 0.43 -0.04 -0.04 -0.04 2.70 3.01 2oqjE1 TYR 59 H 0.26 0.23 0.19 -0.55 8.29 8.42 2oqjE1 TYR 59 HA -0.24 0.23 1.02 -0.75 4.56 4.81 2oqjE1 TYR 59 HB2 0.02 -0.04 0.03 -0.04 3.06 3.03 2oqjE1 TYR 59 HB3 -0.08 0.07 0.02 -0.04 2.98 2.95 2oqjE1 TYR 59 HD2 -0.01 0.03 -0.08 -0.04 7.15 7.05 2oqjE1 TYR 59 HE2 0.03 -0.05 -0.18 -0.04 6.85 6.61 2oqjE1 ALA 60 H -0.24 0.61 0.25 -0.55 8.40 8.48 2oqjE1 ALA 60 HA 0.38 0.08 0.66 -0.75 4.34 4.70 2oqjE1 ALA 60 HB3 0.00 0.04 0.18 -0.04 1.41 1.59 2oqjE1 ASP 61 H 0.14 0.17 0.19 -0.55 8.40 8.35 2oqjE1 ASP 61 HA 0.07 0.11 0.42 -0.75 4.63 4.47 2oqjE1 ASP 61 HB2 0.07 -0.04 0.17 -0.04 2.71 2.87 2oqjE1 ASP 61 HB3 0.04 0.06 0.02 -0.04 2.70 2.78 2oqjE1 ALA 62 H 0.01 0.06 -0.17 -0.55 8.40 7.75 2oqjE1 ALA 62 HA -0.03 0.12 0.30 -0.75 4.34 3.97 2oqjE1 ALA 62 HB3 -0.03 0.01 0.04 -0.04 1.41 1.38 2oqjE1 VAL 63 H -0.14 0.20 -0.46 -0.55 8.24 7.28 2oqjE1 VAL 63 HA -0.44 0.25 0.87 -0.75 4.13 4.05 2oqjE1 VAL 63 HB -1.53 -0.06 0.09 -0.04 2.12 0.58 2oqjE1 VAL 63 HG13 -0.71 -0.01 -0.17 -0.04 0.97 0.04 2oqjE1 VAL 63 HG23 -0.22 -0.02 0.00 -0.04 0.95 0.67 2oqjE1 LYS 64 H -0.08 0.27 -0.09 -0.55 8.42 7.97 2oqjE1 LYS 64 HA -0.19 -0.05 0.44 -0.75 4.32 3.77 2oqjE1 LYS 64 HB2 0.04 0.09 0.03 -0.04 1.87 1.99 2oqjE1 LYS 64 HB3 -0.01 0.07 0.14 -0.04 1.79 1.95 2oqjE1 LYS 64 HG2 -0.03 0.01 -0.07 -0.04 1.46 1.33 2oqjE1 LYS 64 HG3 0.07 -0.04 0.02 -0.04 1.46 1.47 2oqjE1 LYS 64 HD2 0.04 0.02 -0.00 -0.04 1.69 1.71 2oqjE1 LYS 64 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.66 2oqjE1 LYS 64 HE2 0.10 -0.02 0.01 -0.04 2.99 3.04 2oqjE1 LYS 64 HE3 0.16 -0.02 0.01 -0.04 2.99 3.10 2oqjE1 GLY 65 H -0.25 0.14 0.19 -0.55 8.43 7.97 2oqjE1 GLY 65 HA2 -0.09 -0.03 0.37 -0.51 4.01 3.75 2oqjE1 GLY 65 HA3 -0.06 0.16 0.70 -0.51 4.01 4.31 2oqjE1 ARG 66 H -0.07 0.43 -0.24 -0.55 8.46 8.03 2oqjE1 ARG 66 HA 0.08 0.13 0.77 -0.75 4.34 4.56 2oqjE1 ARG 66 HB2 0.10 0.03 0.04 -0.04 1.90 2.02 2oqjE1 ARG 66 HB3 0.24 0.15 -0.00 -0.04 1.80 2.15 2oqjE1 ARG 66 HG2 0.04 -0.05 -0.19 -0.04 1.67 1.44 2oqjE1 ARG 66 HG3 -0.01 0.03 -0.23 -0.04 1.67 1.42 2oqjE1 ARG 66 HD2 0.09 0.30 0.05 -0.04 3.22 3.61 2oqjE1 ARG 66 HD3 0.03 -0.09 -0.02 -0.04 3.22 3.10 2oqjE1 PHE 67 H 0.06 0.30 0.22 -0.55 8.34 8.36 2oqjE1 PHE 67 HA -0.05 0.39 0.98 -0.75 4.62 5.19 2oqjE1 PHE 67 HB2 -0.05 -0.05 0.05 -0.04 3.15 3.06 2oqjE1 PHE 67 HB3 -0.00 -0.04 -0.04 -0.04 3.06 2.93 2oqjE1 PHE 67 HD2 -0.04 -0.12 -0.33 -0.04 7.28 6.75 2oqjE1 PHE 67 HE2 0.04 0.04 -0.10 -0.04 7.38 7.32 2oqjE1 PHE 67 HZ 0.02 0.00 -0.09 -0.04 7.32 7.21 2oqjE1 THR 68 H 0.03 0.51 0.31 -0.55 8.28 8.58 2oqjE1 THR 68 HA 0.21 0.14 0.75 -0.75 4.39 4.74 2oqjE1 THR 68 HB 0.07 -0.10 0.02 -0.04 4.32 4.27 2oqjE1 THR 68 HG23 0.11 0.01 -0.11 -0.04 1.22 1.19 2oqjE1 VAL 69 H 0.40 0.21 0.10 -0.55 8.24 8.40 2oqjE1 VAL 69 HA 0.20 0.36 1.02 -0.75 4.13 4.95 2oqjE1 VAL 69 HB 0.19 -0.04 -0.07 -0.04 2.12 2.16 2oqjE1 VAL 69 HG13 -0.10 -0.01 -0.07 -0.04 0.97 0.75 2oqjE1 VAL 69 HG23 0.33 0.02 -0.11 -0.04 0.95 1.15 2oqjE1 SER 70 H 0.26 0.44 0.26 -0.55 8.46 8.87 2oqjE1 SER 70 HA 0.13 0.20 0.85 -0.75 4.49 4.93 2oqjE1 SER 70 HB2 0.20 -0.05 -0.04 -0.04 3.95 4.02 2oqjE1 SER 70 HB3 0.14 0.02 0.03 -0.04 3.93 4.08 2oqjE1 ARG 71 H 0.13 0.26 0.21 -0.55 8.46 8.51 2oqjE1 ARG 71 HA 0.16 0.26 1.03 -0.75 4.34 5.04 2oqjE1 ARG 71 HB2 0.06 0.02 0.05 -0.04 1.90 1.98 2oqjE1 ARG 71 HB3 0.08 0.04 -0.15 -0.04 1.80 1.73 2oqjE1 ARG 71 HG2 0.07 0.00 0.04 -0.04 1.67 1.74 2oqjE1 ARG 71 HG3 0.06 -0.10 -0.17 -0.04 1.67 1.42 2oqjE1 ARG 71 HD2 0.04 0.08 -0.07 -0.04 3.22 3.23 2oqjE1 ARG 71 HD3 0.04 -0.18 0.02 -0.04 3.22 3.06 2oqjE1 ASP 72 H 0.12 0.77 0.26 -0.55 8.40 8.99 2oqjE1 ASP 72 HA 0.12 0.14 0.88 -0.75 4.63 5.01 2oqjE1 ASP 72 HB2 0.31 0.10 -0.10 -0.04 2.71 2.98 2oqjE1 ASP 72 HB3 0.28 -0.03 0.18 -0.04 2.70 3.09 2oqjE1 ASP 73 H 0.05 0.26 0.08 -0.55 8.40 8.24 2oqjE1 ASP 73 HA -0.01 0.05 0.44 -0.75 4.63 4.36 2oqjE1 ASP 73 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 2oqjE1 ASP 73 HB3 0.01 0.04 0.05 -0.04 2.70 2.76 2oqjE1 LEU 74 H 0.03 0.07 -0.07 -0.55 8.37 7.86 2oqjE1 LEU 74 HA -0.00 0.13 0.46 -0.75 4.35 4.19 2oqjE1 LEU 74 HB2 0.04 -0.05 0.10 -0.04 1.64 1.69 2oqjE1 LEU 74 HB3 0.02 0.08 -0.01 -0.04 1.64 1.69 2oqjE1 LEU 74 HG 0.02 -0.06 0.04 -0.04 1.64 1.60 2oqjE1 LEU 74 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2oqjE1 LEU 74 HD23 0.01 0.02 0.02 -0.04 0.89 0.89 2oqjE1 GLU 75 H 0.05 0.01 -0.23 -0.55 8.60 7.89 2oqjE1 GLU 75 HA -0.04 0.26 0.87 -0.75 4.29 4.62 2oqjE1 GLU 75 HB2 0.14 -0.08 -0.04 -0.04 2.09 2.07 2oqjE1 GLU 75 HB3 0.36 -0.00 -0.02 -0.04 1.99 2.29 2oqjE1 GLU 75 HG2 0.31 -0.01 0.01 -0.04 2.34 2.61 2oqjE1 GLU 75 HG3 0.10 0.05 0.13 -0.04 2.34 2.58 2oqjE1 ASP 76 H -0.09 0.10 -0.26 -0.55 8.40 7.60 2oqjE1 ASP 76 HA -0.18 -0.04 0.42 -0.75 4.63 4.07 2oqjE1 ASP 76 HB2 -0.42 0.15 0.07 -0.04 2.71 2.48 2oqjE1 ASP 76 HB3 -0.39 -0.05 0.18 -0.04 2.70 2.40 2oqjE1 PHE 77 H 0.01 0.29 0.21 -0.55 8.34 8.30 2oqjE1 PHE 77 HA -0.16 0.39 0.97 -0.75 4.62 5.07 2oqjE1 PHE 77 HB2 -0.05 -0.13 -0.04 -0.04 3.15 2.88 2oqjE1 PHE 77 HB3 -0.44 0.01 -0.06 -0.04 3.06 2.52 2oqjE1 PHE 77 HD2 -0.06 -0.09 -0.18 -0.04 7.28 6.90 2oqjE1 PHE 77 HE2 -0.02 -0.05 0.00 -0.04 7.38 7.27 2oqjE1 PHE 77 HZ -0.02 -0.02 0.01 -0.04 7.32 7.25 2oqjE1 VAL 78 H -0.03 0.54 0.34 -0.55 8.24 8.54 2oqjE1 VAL 78 HA 0.07 0.17 1.06 -0.75 4.13 4.68 2oqjE1 VAL 78 HB -0.13 -0.02 0.03 -0.04 2.12 1.97 2oqjE1 VAL 78 HG13 0.15 0.04 -0.09 -0.04 0.97 1.03 2oqjE1 VAL 78 HG23 -0.10 -0.02 -0.18 -0.04 0.95 0.61 2oqjE1 TYR 79 H 0.34 0.72 0.35 -0.55 8.29 9.14 2oqjE1 TYR 79 HA 0.21 0.41 1.15 -0.75 4.56 5.57 2oqjE1 TYR 79 HB2 0.08 -0.11 0.02 -0.04 3.06 3.00 2oqjE1 TYR 79 HB3 0.01 0.03 0.00 -0.04 2.98 2.97 2oqjE1 TYR 79 HD2 0.03 0.03 -0.24 -0.04 7.15 6.93 2oqjE1 TYR 79 HE2 -0.03 -0.01 -0.17 -0.04 6.85 6.60 2oqjE1 LEU 80 H -0.09 0.55 0.28 -0.55 8.37 8.56 2oqjE1 LEU 80 HA -0.16 0.28 0.81 -0.75 4.35 4.53 2oqjE1 LEU 80 HB2 -1.92 -0.01 -0.15 -0.04 1.64 -0.48 2oqjE1 LEU 80 HB3 -1.21 -0.06 0.12 -0.04 1.64 0.45 2oqjE1 LEU 80 HG -0.63 0.07 -0.29 -0.04 1.64 0.74 2oqjE1 LEU 80 HD13 -0.09 0.01 -0.14 -0.04 0.93 0.67 2oqjE1 LEU 80 HD23 -0.73 -0.01 -0.14 -0.04 0.89 -0.03 2oqjE1 GLN 81 H -0.10 0.74 0.31 -0.55 8.47 8.87 2oqjE1 GLN 81 HA -0.30 0.09 0.80 -0.75 4.36 4.20 2oqjE1 GLN 81 HB2 -0.00 -0.10 0.19 -0.04 2.15 2.19 2oqjE1 GLN 81 HB3 -0.08 0.06 -0.04 -0.04 2.02 1.92 2oqjE1 GLN 81 HG2 -0.07 0.00 -0.04 -0.04 2.40 2.25 2oqjE1 GLN 81 HG3 -0.03 -0.03 -0.05 -0.04 2.39 2.24 2oqjE1 GLN 81 HE21 0.01 0.01 -0.09 -0.04 6.97 6.86 2oqjE1 GLN 81 HE22 0.01 -0.03 -0.14 -0.04 7.69 7.49 2oqjE1 MET 82 H 0.03 0.35 -0.26 -0.55 8.47 8.04 2oqjE1 MET 82 HA 0.11 0.12 0.28 -0.75 4.52 4.27 2oqjE1 MET 82 HB2 -0.00 -0.03 -0.13 -0.04 2.15 1.95 2oqjE1 MET 82 HB3 0.02 0.01 -0.21 -0.04 2.03 1.81 2oqjE1 MET 82 HG2 -0.02 -0.01 -0.32 -0.04 2.63 2.25 2oqjE1 MET 82 HG3 -0.08 0.25 -0.34 -0.04 2.56 2.35 2oqjE1 MET 82 HE3 -0.10 -0.01 -0.23 -0.04 2.10 1.72 2oqjE1 HIS 82 H -0.00 0.44 0.10 -0.55 8.41 8.40 2oqjE1 HIS 82 HA -0.06 0.15 0.93 -0.75 4.63 4.89 2oqjE1 HIS 82 HB2 -0.01 0.19 0.09 -0.04 3.26 3.50 2oqjE1 HIS 82 HB3 -0.02 -0.06 0.09 -0.04 3.20 3.16 2oqjE1 HIS 82 HD2 -0.07 0.16 -0.18 -0.04 6.97 6.83 2oqjE1 HIS 82 HE1 -0.06 -0.03 -0.07 -0.04 7.75 7.55 2oqjE1 LYS 82 H 0.11 0.15 0.05 -0.55 8.42 8.17 2oqjE1 LYS 82 HA 0.06 0.12 0.32 -0.75 4.32 4.07 2oqjE1 LYS 82 HB2 0.07 0.05 0.10 -0.04 1.87 2.04 2oqjE1 LYS 82 HB3 0.04 -0.02 0.12 -0.04 1.79 1.89 2oqjE1 LYS 82 HG2 0.05 0.04 0.07 -0.04 1.46 1.58 2oqjE1 LYS 82 HG3 0.07 -0.02 -0.17 -0.04 1.46 1.30 2oqjE1 LYS 82 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.64 2oqjE1 LYS 82 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.65 2oqjE1 LYS 82 HE2 0.02 0.01 0.04 -0.04 2.99 3.01 2oqjE1 LYS 82 HE3 0.02 0.02 0.04 -0.04 2.99 3.03 2oqjE1 MET 82 H 0.03 0.35 -0.26 -0.55 8.47 8.04 2oqjE1 MET 82 HA 0.11 0.12 0.28 -0.75 4.52 4.27 2oqjE1 MET 82 HB2 -0.00 -0.03 -0.13 -0.04 2.15 1.95 2oqjE1 MET 82 HB3 0.02 0.01 -0.21 -0.04 2.03 1.81 2oqjE1 MET 82 HG2 -0.02 -0.01 -0.32 -0.04 2.63 2.25 2oqjE1 MET 82 HG3 -0.08 0.25 -0.34 -0.04 2.56 2.35 2oqjE1 MET 82 HE3 -0.10 -0.01 -0.23 -0.04 2.10 1.72 2oqjE1 ARG 83 H 0.09 0.16 0.15 -0.55 8.46 8.30 2oqjE1 ARG 83 HA 0.04 0.17 0.74 -0.75 4.34 4.53 2oqjE1 ARG 83 HB2 0.05 -0.05 0.01 -0.04 1.90 1.88 2oqjE1 ARG 83 HB3 0.03 -0.09 0.10 -0.04 1.80 1.80 2oqjE1 ARG 83 HG2 0.04 0.09 -0.08 -0.04 1.67 1.67 2oqjE1 ARG 83 HG3 0.04 0.12 0.06 -0.04 1.67 1.85 2oqjE1 ARG 83 HD2 0.01 -0.02 0.02 -0.04 3.22 3.18 2oqjE1 ARG 83 HD3 0.02 -0.06 0.03 -0.04 3.22 3.17 2oqjE1 VAL 84 H 0.03 0.19 0.13 -0.55 8.24 8.03 2oqjE1 VAL 84 HA 0.03 0.18 0.37 -0.75 4.13 3.95 2oqjE1 VAL 84 HB 0.02 -0.06 0.11 -0.04 2.12 2.16 2oqjE1 VAL 84 HG13 0.02 0.05 -0.01 -0.04 0.97 0.99 2oqjE1 VAL 84 HG23 0.02 0.03 0.02 -0.04 0.95 0.97 2oqjE1 GLU 85 H 0.03 0.07 -0.14 -0.55 8.60 8.02 2oqjE1 GLU 85 HA 0.03 0.14 0.47 -0.75 4.29 4.18 2oqjE1 GLU 85 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 2oqjE1 GLU 85 HB3 0.02 -0.02 0.08 -0.04 1.99 2.04 2oqjE1 GLU 85 HG2 0.03 0.06 -0.20 -0.04 2.34 2.19 2oqjE1 GLU 85 HG3 0.02 0.01 -0.03 -0.04 2.34 2.30 2oqjE1 ASP 86 H 0.07 0.35 -0.73 -0.55 8.40 7.55 2oqjE1 ASP 86 HA 0.16 0.07 0.52 -0.75 4.63 4.63 2oqjE1 ASP 86 HB2 0.12 0.27 -0.01 -0.04 2.71 3.05 2oqjE1 ASP 86 HB3 0.24 -0.03 -0.07 -0.04 2.70 2.80 2oqjE1 THR 87 H 0.07 0.41 -0.18 -0.55 8.28 8.04 2oqjE1 THR 87 HA 0.10 0.17 0.54 -0.75 4.39 4.45 2oqjE1 THR 87 HB 0.04 -0.01 0.22 -0.04 4.32 4.53 2oqjE1 THR 87 HG23 0.03 -0.01 0.05 -0.04 1.22 1.25 2oqjE1 ALA 88 H 0.15 0.58 0.45 -0.55 8.40 9.04 2oqjE1 ALA 88 HA 0.01 0.03 0.43 -0.75 4.34 4.05 2oqjE1 ALA 88 HB3 -0.17 0.04 -0.31 -0.04 1.41 0.92 2oqjE1 ILE 89 H -0.05 0.66 0.29 -0.55 8.25 8.60 2oqjE1 ILE 89 HA -0.02 0.13 0.92 -0.75 4.18 4.46 2oqjE1 ILE 89 HB -0.13 -0.05 0.14 -0.04 1.89 1.81 2oqjE1 ILE 89 HG12 -0.01 -0.05 -0.07 -0.04 1.49 1.32 2oqjE1 ILE 89 HG13 0.00 0.05 -0.00 -0.04 1.21 1.22 2oqjE1 ILE 89 HG23 -0.39 0.00 -0.24 -0.04 0.93 0.26 2oqjE1 ILE 89 HD13 0.04 0.01 -0.05 -0.04 0.88 0.84 2oqjE1 TYR 90 H 0.09 0.69 0.30 -0.55 8.29 8.82 2oqjE1 TYR 90 HA 0.07 0.26 1.01 -0.75 4.56 5.16 2oqjE1 TYR 90 HB2 -0.01 0.02 0.12 -0.04 3.06 3.15 2oqjE1 TYR 90 HB3 0.15 -0.04 -0.08 -0.04 2.98 2.97 2oqjE1 TYR 90 HD2 0.01 0.02 -0.15 -0.04 7.15 6.99 2oqjE1 TYR 90 HE2 0.10 0.06 -0.09 -0.04 6.85 6.89 2oqjE1 TYR 91 H 0.43 1.03 0.42 -0.55 8.29 9.62 2oqjE1 TYR 91 HA 0.29 0.04 0.92 -0.75 4.56 5.06 2oqjE1 TYR 91 HB2 0.49 -0.08 -0.04 -0.04 3.06 3.39 2oqjE1 TYR 91 HB3 0.41 0.11 -0.01 -0.04 2.98 3.45 2oqjE1 TYR 91 HD2 0.27 0.11 -0.29 -0.04 7.15 7.20 2oqjE1 TYR 91 HE2 0.08 0.07 -0.13 -0.04 6.85 6.83 2oqjE1 CYS 92 H 0.03 0.07 0.14 -0.55 8.50 8.19 2oqjE1 CYS 92 HA -0.67 0.38 1.11 -0.75 4.58 4.65 2oqjE1 CYS 92 HB2 -0.96 0.05 0.02 -0.04 2.97 2.04 2oqjE1 CYS 92 HB3 -2.16 0.00 0.01 -0.04 2.97 0.78 2oqjE1 ALA 93 H -0.54 0.72 0.34 -0.55 8.40 8.37 2oqjE1 ALA 93 HA -0.47 0.25 0.86 -0.75 4.34 4.23 2oqjE1 ALA 93 HB3 -1.28 -0.01 -0.13 -0.04 1.41 -0.05 2oqjE1 ARG 94 H -0.43 0.49 0.20 -0.55 8.46 8.17 2oqjE1 ARG 94 HA -0.38 0.20 1.04 -0.75 4.34 4.45 2oqjE1 ARG 94 HB2 -0.38 0.08 -0.05 -0.04 1.90 1.51 2oqjE1 ARG 94 HB3 -0.27 -0.03 -0.08 -0.04 1.80 1.38 2oqjE1 ARG 94 HG2 -0.42 0.03 -0.03 -0.04 1.67 1.20 2oqjE1 ARG 94 HG3 -0.37 -0.11 -0.27 -0.04 1.67 0.88 2oqjE1 ARG 94 HD2 -1.46 0.06 -0.20 -0.04 3.22 1.58 2oqjE1 ARG 94 HD3 -1.45 0.01 -0.18 -0.04 3.22 1.55 2oqjE1 LYS 95 H -0.25 0.64 0.27 -0.55 8.42 8.53 2oqjE1 LYS 95 HA -0.08 0.23 0.65 -0.75 4.32 4.38 2oqjE1 LYS 95 HB2 -0.19 -0.01 0.07 -0.04 1.87 1.70 2oqjE1 LYS 95 HB3 -0.03 -0.14 0.27 -0.04 1.79 1.85 2oqjE1 LYS 95 HG2 0.05 -0.11 -0.05 -0.04 1.46 1.30 2oqjE1 LYS 95 HG3 0.14 0.23 -0.05 -0.04 1.46 1.74 2oqjE1 LYS 95 HD2 0.10 -0.02 -0.02 -0.04 1.69 1.71 2oqjE1 LYS 95 HD3 0.02 -0.08 0.05 -0.04 1.68 1.63 2oqjE1 LYS 95 HE2 0.03 -0.01 0.05 -0.04 2.99 3.03 2oqjE1 LYS 95 HE3 0.04 -0.18 0.11 -0.04 2.99 2.92 2oqjE1 GLY 96 H 0.04 0.81 0.35 -0.55 8.43 9.08 2oqjE1 GLY 96 HA2 0.07 0.01 0.35 -0.51 4.01 3.93 2oqjE1 GLY 96 HA3 0.08 0.05 0.29 -0.51 4.01 3.93 2oqjE1 SER 97 H 0.03 0.29 0.08 -0.55 8.46 8.31 2oqjE1 SER 97 HA 0.01 0.11 0.25 -0.75 4.49 4.10 2oqjE1 SER 97 HB2 0.02 -0.07 0.14 -0.04 3.95 3.99 2oqjE1 SER 97 HB3 0.03 0.15 -0.10 -0.04 3.93 3.96 2oqjE1 ASP 98 H 0.00 0.15 0.08 -0.55 8.40 8.08 2oqjE1 ASP 98 HA -0.00 0.09 0.45 -0.75 4.63 4.41 2oqjE1 ASP 98 HB2 0.00 -0.05 0.11 -0.04 2.71 2.73 2oqjE1 ASP 98 HB3 -0.00 0.04 0.05 -0.04 2.70 2.75 2oqjE1 ARG 99 H 0.00 0.09 -0.11 -0.55 8.46 7.88 2oqjE1 ARG 99 HA -0.00 0.18 0.87 -0.75 4.34 4.63 2oqjE1 ARG 99 HB2 -0.00 -0.04 0.02 -0.04 1.90 1.84 2oqjE1 ARG 99 HB3 -0.00 -0.02 0.13 -0.04 1.80 1.87 2oqjE1 ARG 99 HG2 -0.00 0.12 -0.08 -0.04 1.67 1.67 2oqjE1 ARG 99 HG3 -0.00 0.02 0.04 -0.04 1.67 1.68 2oqjE1 ARG 99 HD2 -0.00 -0.02 -0.00 -0.04 3.22 3.15 2oqjE1 ARG 99 HD3 -0.00 0.00 -0.00 -0.04 3.22 3.17 2oqjE1 LEU 100 H -0.00 0.20 -0.05 -0.55 8.37 7.97 2oqjE1 LEU 100 HA -0.00 -0.07 0.27 -0.75 4.35 3.80 2oqjE1 LEU 100 HB2 -0.02 -0.02 0.10 -0.04 1.64 1.66 2oqjE1 LEU 100 HB3 -0.04 0.08 -0.02 -0.04 1.64 1.62 2oqjE1 LEU 100 HG 0.01 0.07 0.07 -0.04 1.64 1.74 2oqjE1 LEU 100 HD13 -0.08 0.00 0.03 -0.04 0.93 0.85 2oqjE1 LEU 100 HD23 -0.03 -0.00 0.07 -0.04 0.89 0.89 2oqjE1 SER 100 H -0.01 0.16 0.06 -0.55 8.46 8.13 2oqjE1 SER 100 HA -0.01 0.16 0.62 -0.75 4.49 4.51 2oqjE1 SER 100 HB2 -0.00 -0.14 0.15 -0.04 3.95 3.91 2oqjE1 SER 100 HB3 -0.00 0.18 -0.18 -0.04 3.93 3.88 2oqjE1 ASP 100 H 0.03 0.21 0.06 -0.55 8.40 8.16 2oqjE1 ASP 100 HA 0.03 0.19 0.80 -0.75 4.63 4.90 2oqjE1 ASP 100 HB2 0.04 0.01 -0.13 -0.04 2.71 2.59 2oqjE1 ASP 100 HB3 0.05 0.17 -0.13 -0.04 2.70 2.75 2oqjE1 ASN 100 H -0.00 0.10 -0.08 -0.55 8.53 8.01 2oqjE1 ASN 100 HA 0.01 0.18 0.87 -0.75 4.76 5.06 2oqjE1 ASN 100 HB2 -0.00 -0.01 -0.10 -0.04 2.88 2.73 2oqjE1 ASN 100 HB3 -0.00 -0.03 0.09 -0.04 2.79 2.80 2oqjE1 ASN 100 HD21 -0.02 0.00 -0.09 -0.04 7.03 6.89 2oqjE1 ASN 100 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 2oqjE1 ASP 100 H 0.03 0.21 0.06 -0.55 8.40 8.16 2oqjE1 ASP 100 HA 0.03 0.19 0.80 -0.75 4.63 4.90 2oqjE1 ASP 100 HB2 0.04 0.01 -0.13 -0.04 2.71 2.59 2oqjE1 ASP 100 HB3 0.05 0.17 -0.13 -0.04 2.70 2.75 2oqjE1 PRO 100 HA 0.12 0.13 0.65 -0.51 4.44 4.83 2oqjE1 PRO 100 HB2 0.09 -0.01 0.07 -0.04 2.28 2.40 2oqjE1 PRO 100 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2oqjE1 PRO 100 HG2 0.07 0.10 -0.03 -0.04 2.03 2.13 2oqjE1 PRO 100 HG3 0.04 0.02 0.04 -0.04 2.03 2.08 2oqjE1 PRO 100 HD2 0.05 0.10 0.10 -0.04 3.68 3.89 2oqjE1 PRO 100 HD3 0.03 0.14 0.13 -0.04 3.65 3.91 2oqjE1 PHE 100 H 0.24 0.14 0.05 -0.55 8.34 8.21 2oqjE1 PHE 100 HA -0.13 0.38 0.84 -0.75 4.62 4.96 2oqjE1 PHE 100 HB2 0.19 -0.02 0.12 -0.04 3.15 3.39 2oqjE1 PHE 100 HB3 -0.67 0.01 -0.08 -0.04 3.06 2.28 2oqjE1 PHE 100 HD2 -0.44 -0.07 -0.45 -0.04 7.28 6.28 2oqjE1 PHE 100 HE2 0.02 0.01 -0.14 -0.04 7.38 7.23 2oqjE1 PHE 100 HZ 0.04 -0.01 -0.13 -0.04 7.32 7.18 2oqjE1 ASP 101 H 0.02 0.30 0.10 -0.55 8.40 8.27 2oqjE1 ASP 101 HA 0.15 0.09 0.32 -0.75 4.63 4.43 2oqjE1 ASP 101 HB2 0.02 -0.06 0.00 -0.04 2.71 2.64 2oqjE1 ASP 101 HB3 0.04 0.16 -0.10 -0.04 2.70 2.76 2oqjE1 ALA 102 H -0.09 0.18 -0.22 -0.55 8.40 7.72 2oqjE1 ALA 102 HA 0.16 0.18 0.82 -0.75 4.34 4.75 2oqjE1 ALA 102 HB3 -0.15 0.02 -0.18 -0.04 1.41 1.05 2oqjE1 TRP 103 H 0.34 0.28 0.14 -0.55 7.97 8.18 2oqjE1 TRP 103 HA -0.02 0.18 1.03 -0.75 4.62 5.05 2oqjE1 TRP 103 HB2 -0.04 0.01 -0.01 -0.04 3.23 3.15 2oqjE1 TRP 103 HB3 -0.03 0.11 0.00 -0.04 3.23 3.27 2oqjE1 TRP 103 HD1 -0.01 -0.07 -0.38 -0.04 7.22 6.72 2oqjE1 TRP 103 HE1 0.08 0.33 -0.05 -0.04 10.20 10.52 2oqjE1 TRP 103 HE3 -0.17 0.05 -0.15 -0.04 7.59 7.28 2oqjE1 TRP 103 HZ2 0.03 -0.03 -0.06 -0.04 7.44 7.33 2oqjE1 TRP 103 HZ3 0.03 -0.04 -0.16 -0.04 7.13 6.92 2oqjE1 TRP 103 HH2 0.08 -0.05 -0.12 -0.04 7.19 7.06 2oqjE1 GLY 104 H 0.18 0.49 0.27 -0.55 8.43 8.82 2oqjE1 GLY 104 HA2 0.14 0.27 0.74 -0.51 4.01 4.65 2oqjE1 GLY 104 HA3 0.15 -0.14 0.29 -0.51 4.01 3.80 2oqjE1 PRO 105 HA 0.20 0.09 0.38 -0.51 4.44 4.60 2oqjE1 PRO 105 HB2 0.11 0.07 0.07 -0.04 2.28 2.47 2oqjE1 PRO 105 HB3 0.10 0.02 0.16 -0.04 2.02 2.26 2oqjE1 PRO 105 HG2 0.10 0.03 0.16 -0.04 2.03 2.28 2oqjE1 PRO 105 HG3 0.08 0.05 0.18 -0.04 2.03 2.30 2oqjE1 PRO 105 HD2 0.12 -0.08 0.31 -0.04 3.68 3.99 2oqjE1 PRO 105 HD3 0.11 0.27 0.36 -0.04 3.65 4.35 2oqjE1 GLY 106 H 0.20 -0.09 -0.20 -0.55 8.43 7.79 2oqjE1 GLY 106 HA2 0.01 0.16 0.34 -0.51 4.01 4.02 2oqjE1 GLY 106 HA3 -0.14 0.16 0.54 -0.51 4.01 4.07 2oqjE1 THR 107 H 0.01 0.64 0.30 -0.55 8.28 8.69 2oqjE1 THR 107 HA 0.03 0.17 0.90 -0.75 4.39 4.73 2oqjE1 THR 107 HB 0.07 0.07 -0.17 -0.04 4.32 4.25 2oqjE1 THR 107 HG23 0.08 0.04 -0.07 -0.04 1.22 1.22 2oqjE1 VAL 108 H 0.01 0.15 0.15 -0.55 8.24 8.00 2oqjE1 VAL 108 HA 0.03 0.13 0.65 -0.75 4.13 4.19 2oqjE1 VAL 108 HB 0.01 -0.03 0.10 -0.04 2.12 2.16 2oqjE1 VAL 108 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 2oqjE1 VAL 108 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 2oqjE1 VAL 109 H 0.10 0.64 0.38 -0.55 8.24 8.81 2oqjE1 VAL 109 HA -0.02 0.12 1.01 -0.75 4.13 4.48 2oqjE1 VAL 109 HB 0.23 0.11 0.18 -0.04 2.12 2.60 2oqjE1 VAL 109 HG13 -0.10 -0.01 -0.27 -0.04 0.97 0.55 2oqjE1 VAL 109 HG23 -0.23 -0.01 -0.23 -0.04 0.95 0.44 2oqjE1 THR 110 H -0.01 0.63 0.29 -0.55 8.28 8.65 2oqjE1 THR 110 HA 0.03 0.14 1.07 -0.75 4.39 4.88 2oqjE1 THR 110 HB 0.00 0.02 0.01 -0.04 4.32 4.31 2oqjE1 THR 110 HG23 0.01 0.02 -0.20 -0.04 1.22 1.00 2oqjE1 VAL 111 H 0.02 0.19 0.12 -0.55 8.24 8.03 2oqjE1 VAL 111 HA -0.02 0.36 0.89 -0.75 4.13 4.62 2oqjE1 VAL 111 HB 0.03 -0.04 0.07 -0.04 2.12 2.13 2oqjE1 VAL 111 HG13 0.01 0.02 -0.63 -0.04 0.97 0.33 2oqjE1 VAL 111 HG23 0.03 0.02 -0.33 -0.04 0.95 0.62 2oqjE1 SER 112 H -0.03 0.66 0.25 -0.55 8.46 8.79 2oqjE1 SER 112 HA -0.02 0.07 0.48 -0.75 4.49 4.27 2oqjE1 SER 112 HB2 -0.06 0.01 0.02 -0.04 3.95 3.89 2oqjE1 SER 112 HB3 -0.06 0.00 0.08 -0.04 3.93 3.91 2oqjE1 PRO 113 HA 0.01 0.05 0.50 -0.51 4.44 4.49 2oqjE1 PRO 113 HB2 0.01 0.02 0.05 -0.04 2.28 2.32 2oqjE1 PRO 113 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2oqjE1 PRO 113 HG2 0.00 0.03 0.11 -0.04 2.03 2.14 2oqjE1 PRO 113 HG3 0.01 0.06 0.13 -0.04 2.03 2.18 2oqjE1 PRO 113 HD2 -0.01 0.05 0.22 -0.04 3.68 3.91 2oqjE1 PRO 113 HD3 -0.01 0.18 0.27 -0.04 3.65 4.06 2oqjE1 ALA 114 H -0.01 0.10 -0.11 -0.55 8.40 7.83 2oqjE1 ALA 114 HA 0.02 0.05 0.50 -0.75 4.34 4.16 2oqjE1 ALA 114 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 2oqjE1 SER 115 H 0.04 0.25 0.34 -0.55 8.46 8.54 2oqjE1 SER 115 HA 0.06 0.06 0.63 -0.75 4.49 4.48 2oqjE1 SER 115 HB2 0.07 0.18 0.14 -0.04 3.95 4.30 2oqjE1 SER 115 HB3 0.04 -0.02 0.14 -0.04 3.93 4.05 2oqjE1 THR 116 H 0.08 0.07 -0.15 -0.55 8.28 7.72 2oqjE1 THR 116 HA 0.28 0.24 0.65 -0.75 4.39 4.80 2oqjE1 THR 116 HB 0.09 0.07 -0.26 -0.04 4.32 4.18 2oqjE1 THR 116 HG23 0.05 -0.02 -0.05 -0.04 1.22 1.16 2oqjE1 LYS 117 H 0.31 0.80 0.29 -0.55 8.42 9.27 2oqjE1 LYS 117 HA 0.12 0.07 0.78 -0.75 4.32 4.54 2oqjE1 LYS 117 HB2 0.09 -0.01 -0.11 -0.04 1.87 1.80 2oqjE1 LYS 117 HB3 0.18 -0.10 0.04 -0.04 1.79 1.87 2oqjE1 LYS 117 HG2 0.11 0.32 -0.09 -0.04 1.46 1.75 2oqjE1 LYS 117 HG3 0.08 -0.06 0.10 -0.04 1.46 1.54 2oqjE1 LYS 117 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.60 2oqjE1 LYS 117 HD3 0.05 -0.07 -0.11 -0.04 1.68 1.51 2oqjE1 LYS 117 HE2 0.03 -0.11 -0.03 -0.04 2.99 2.85 2oqjE1 LYS 117 HE3 0.06 0.27 0.04 -0.04 2.99 3.32 2oqjE1 GLY 118 H 0.11 0.10 0.13 -0.55 8.43 8.23 2oqjE1 GLY 118 HA2 0.25 0.05 0.56 -0.51 4.01 4.36 2oqjE1 GLY 118 HA3 0.10 0.03 0.31 -0.51 4.01 3.93 2oqjE1 PRO 119 HA 0.06 0.37 0.45 -0.51 4.44 4.81 2oqjE1 PRO 119 HB2 -0.10 -0.00 -0.23 -0.04 2.28 1.90 2oqjE1 PRO 119 HB3 -0.07 -0.03 -0.21 -0.04 2.02 1.67 2oqjE1 PRO 119 HG2 -0.13 -0.01 -0.14 -0.04 2.03 1.71 2oqjE1 PRO 119 HG3 -0.33 -0.00 -0.10 -0.04 2.03 1.55 2oqjE1 PRO 119 HD2 0.01 0.06 0.11 -0.04 3.68 3.82 2oqjE1 PRO 119 HD3 0.01 0.11 0.19 -0.04 3.65 3.92 2oqjE1 SER 120 H -0.03 0.66 0.28 -0.55 8.46 8.83 2oqjE1 SER 120 HA -0.21 0.13 0.84 -0.75 4.49 4.49 2oqjE1 SER 120 HB2 -0.15 -0.03 0.13 -0.04 3.95 3.86 2oqjE1 SER 120 HB3 -0.59 -0.02 0.00 -0.04 3.93 3.28 2oqjE1 VAL 121 H -0.36 0.20 0.06 -0.55 8.24 7.59 2oqjE1 VAL 121 HA -0.22 0.28 0.96 -0.75 4.13 4.40 2oqjE1 VAL 121 HB -0.16 -0.01 0.04 -0.04 2.12 1.95 2oqjE1 VAL 121 HG13 -0.11 -0.01 -0.26 -0.04 0.97 0.55 2oqjE1 VAL 121 HG23 -0.15 0.01 -0.24 -0.04 0.95 0.53 2oqjE1 PHE 122 H -0.05 0.65 0.30 -0.55 8.34 8.68 2oqjE1 PHE 122 HA 0.02 0.20 0.95 -0.75 4.62 5.03 2oqjE1 PHE 122 HB2 0.02 -0.04 0.10 -0.04 3.15 3.19 2oqjE1 PHE 122 HB3 0.02 0.06 0.06 -0.04 3.06 3.16 2oqjE1 PHE 122 HD2 0.02 0.03 -0.03 -0.04 7.28 7.26 2oqjE1 PHE 122 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.29 2oqjE1 PHE 122 HZ 0.01 0.00 -0.05 -0.04 7.32 7.24 2oqjE1 PRO 123 HA 0.12 0.10 0.64 -0.51 4.44 4.79 2oqjE1 PRO 123 HB2 0.10 -0.02 -0.01 -0.04 2.28 2.31 2oqjE1 PRO 123 HB3 0.10 0.09 0.06 -0.04 2.02 2.22 2oqjE1 PRO 123 HG2 0.10 -0.02 0.14 -0.04 2.03 2.21 2oqjE1 PRO 123 HG3 0.09 0.10 0.14 -0.04 2.03 2.31 2oqjE1 PRO 123 HD2 0.21 0.06 0.27 -0.04 3.68 4.18 2oqjE1 PRO 123 HD3 0.12 0.21 0.25 -0.04 3.65 4.19 2oqjE1 LEU 124 H 0.14 0.79 0.23 -0.55 8.37 8.98 2oqjE1 LEU 124 HA 0.07 0.14 0.82 -0.75 4.35 4.62 2oqjE1 LEU 124 HB2 0.11 -0.14 0.05 -0.04 1.64 1.62 2oqjE1 LEU 124 HB3 0.06 0.04 -0.04 -0.04 1.64 1.66 2oqjE1 LEU 124 HG 0.11 -0.03 -0.30 -0.04 1.64 1.38 2oqjE1 LEU 124 HD13 0.09 -0.01 -0.26 -0.04 0.93 0.70 2oqjE1 LEU 124 HD23 0.05 0.02 -0.09 -0.04 0.89 0.82 2oqjE1 ALA 125 H 0.06 0.19 -0.06 -0.55 8.40 8.03 2oqjE1 ALA 125 HA 0.06 0.08 0.27 -0.75 4.34 3.99 2oqjE1 ALA 125 HB3 0.04 -0.00 0.05 -0.04 1.41 1.46 2oqjE1 PRO 126 HA -0.00 0.17 0.64 -0.51 4.44 4.74 2oqjE1 PRO 126 HB2 -0.01 0.01 -0.14 -0.04 2.28 2.09 2oqjE1 PRO 126 HB3 -0.04 0.13 -0.10 -0.04 2.02 1.97 2oqjE1 PRO 126 HG2 0.02 -0.03 -0.07 -0.04 2.03 1.90 2oqjE1 PRO 126 HG3 -0.01 0.07 -0.08 -0.04 2.03 1.97 2oqjE1 PRO 126 HD2 0.04 0.05 -0.15 -0.04 3.68 3.58 2oqjE1 PRO 126 HD3 0.03 0.16 0.10 -0.04 3.65 3.90 2oqjE1 SER 127 H -0.00 0.15 0.16 -0.55 8.46 8.22 2oqjE1 SER 127 HA 0.01 0.07 0.72 -0.75 4.49 4.53 2oqjE1 SER 127 HB2 -0.00 -0.03 0.11 -0.04 3.95 3.98 2oqjE1 SER 127 HB3 0.00 0.07 -0.05 -0.04 3.93 3.91 2oqjE1 SER 128 H 0.01 0.15 0.14 -0.55 8.46 8.21 2oqjE1 SER 128 HA 0.01 0.13 0.37 -0.75 4.49 4.24 2oqjE1 SER 128 HB2 0.01 0.03 0.07 -0.04 3.95 4.03 2oqjE1 SER 128 HB3 0.02 0.01 0.06 -0.04 3.93 3.97 2oqjE1 LYS 129 H 0.00 0.09 -0.35 -0.55 8.42 7.60 2oqjE1 LYS 129 HA 0.00 0.10 0.60 -0.75 4.32 4.27 2oqjE1 LYS 129 HB2 0.00 0.03 -0.13 -0.04 1.87 1.74 2oqjE1 LYS 129 HB3 0.00 -0.01 0.10 -0.04 1.79 1.83 2oqjE1 LYS 129 HG2 0.00 0.04 -0.14 -0.04 1.46 1.31 2oqjE1 LYS 129 HG3 0.00 0.00 0.01 -0.04 1.46 1.44 2oqjE1 LYS 129 HD2 0.00 0.00 -0.02 -0.04 1.69 1.63 2oqjE1 LYS 129 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2oqjE1 LYS 129 HE2 0.00 0.02 -0.03 -0.04 2.99 2.93 2oqjE1 LYS 129 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.92 2oqjE1 SER 130 H -0.00 0.11 -0.12 -0.55 8.46 7.90 2oqjE1 SER 130 HA -0.00 0.16 0.52 -0.75 4.49 4.41 2oqjE1 SER 130 HB2 -0.00 0.03 0.11 -0.04 3.95 4.05 2oqjE1 SER 130 HB3 -0.00 0.07 -0.03 -0.04 3.93 3.92 2oqjE1 THR 133 H -0.01 0.22 0.08 -0.55 8.28 8.02 2oqjE1 THR 133 HA -0.00 0.21 0.85 -0.75 4.39 4.69 2oqjE1 THR 133 HB -0.00 0.02 0.03 -0.04 4.32 4.33 2oqjE1 THR 133 HG23 -0.01 -0.01 0.16 -0.04 1.22 1.31 2oqjE1 SER 134 H -0.00 0.18 -0.26 -0.55 8.46 7.82 2oqjE1 SER 134 HA -0.00 0.06 0.25 -0.75 4.49 4.04 2oqjE1 SER 134 HB2 -0.00 0.03 -0.09 -0.04 3.95 3.85 2oqjE1 SER 134 HB3 -0.00 0.14 -0.08 -0.04 3.93 3.95 2oqjE1 GLY 135 H -0.00 0.15 0.08 -0.55 8.43 8.11 2oqjE1 GLY 135 HA2 0.00 0.08 0.55 -0.51 4.01 4.13 2oqjE1 GLY 135 HA3 0.00 0.02 0.41 -0.51 4.01 3.93 2oqjE1 GLY 136 H -0.00 0.51 -0.28 -0.55 8.43 8.11 2oqjE1 GLY 136 HA2 -0.01 0.17 0.85 -0.51 4.01 4.51 2oqjE1 GLY 136 HA3 -0.01 0.06 0.33 -0.51 4.01 3.89 2oqjE1 THR 137 H -0.01 0.23 0.17 -0.55 8.28 8.12 2oqjE1 THR 137 HA -0.02 0.17 0.97 -0.75 4.39 4.75 2oqjE1 THR 137 HB -0.02 -0.02 0.10 -0.04 4.32 4.34 2oqjE1 THR 137 HG23 -0.03 0.01 -0.19 -0.04 1.22 0.97 2oqjE1 ALA 138 H -0.05 0.74 0.30 -0.55 8.40 8.86 2oqjE1 ALA 138 HA -0.03 0.11 0.93 -0.75 4.34 4.59 2oqjE1 ALA 138 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.31 2oqjE1 ALA 139 H -0.04 0.16 0.20 -0.55 8.40 8.17 2oqjE1 ALA 139 HA -0.11 0.30 1.16 -0.75 4.34 4.93 2oqjE1 ALA 139 HB3 -0.03 -0.01 -0.00 -0.04 1.41 1.33 2oqjE1 LEU 140 H -0.18 0.67 0.39 -0.55 8.37 8.70 2oqjE1 LEU 140 HA -0.02 0.23 0.63 -0.75 4.35 4.43 2oqjE1 LEU 140 HB2 -0.01 0.06 0.12 -0.04 1.64 1.77 2oqjE1 LEU 140 HB3 -0.08 -0.02 -0.10 -0.04 1.64 1.40 2oqjE1 LEU 140 HG -0.41 0.02 -0.05 -0.04 1.64 1.16 2oqjE1 LEU 140 HD13 -0.26 -0.01 -0.23 -0.04 0.93 0.39 2oqjE1 LEU 140 HD23 -0.33 -0.00 -0.15 -0.04 0.89 0.37 2oqjE1 GLY 141 H 0.12 0.51 0.29 -0.55 8.43 8.80 2oqjE1 GLY 141 HA2 0.49 0.03 0.45 -0.51 4.01 4.47 2oqjE1 GLY 141 HA3 0.25 0.14 0.59 -0.51 4.01 4.48 2oqjE1 CYS 142 H 0.38 0.72 0.36 -0.55 8.50 9.41 2oqjE1 CYS 142 HA 0.13 0.14 0.94 -0.75 4.58 5.04 2oqjE1 CYS 142 HB2 -0.03 -0.05 0.04 -0.04 2.97 2.89 2oqjE1 CYS 142 HB3 -0.04 0.05 -0.15 -0.04 2.97 2.79 2oqjE1 LEU 143 H 0.12 0.83 0.27 -0.55 8.37 9.04 2oqjE1 LEU 143 HA 0.10 0.10 1.01 -0.75 4.35 4.81 2oqjE1 LEU 143 HB2 0.10 -0.04 -0.00 -0.04 1.64 1.66 2oqjE1 LEU 143 HB3 0.18 0.09 0.14 -0.04 1.64 2.01 2oqjE1 LEU 143 HG 0.20 -0.02 -0.31 -0.04 1.64 1.47 2oqjE1 LEU 143 HD13 0.08 0.03 -0.11 -0.04 0.93 0.89 2oqjE1 LEU 143 HD23 0.10 -0.01 -0.07 -0.04 0.89 0.87 2oqjE1 VAL 144 H 0.09 0.71 0.32 -0.55 8.24 8.81 2oqjE1 VAL 144 HA -0.02 0.23 0.90 -0.75 4.13 4.49 2oqjE1 VAL 144 HB 0.03 -0.05 0.12 -0.04 2.12 2.17 2oqjE1 VAL 144 HG13 -0.16 -0.01 -0.24 -0.04 0.97 0.51 2oqjE1 VAL 144 HG23 -0.07 -0.00 -0.24 -0.04 0.95 0.59 2oqjE1 LYS 145 H 0.04 0.76 0.34 -0.55 8.42 9.01 2oqjE1 LYS 145 HA 0.17 0.13 1.14 -0.75 4.32 5.00 2oqjE1 LYS 145 HB2 0.29 0.06 0.06 -0.04 1.87 2.24 2oqjE1 LYS 145 HB3 0.19 0.01 -0.04 -0.04 1.79 1.90 2oqjE1 LYS 145 HG2 0.12 0.01 -0.02 -0.04 1.46 1.53 2oqjE1 LYS 145 HG3 0.18 -0.02 -0.22 -0.04 1.46 1.37 2oqjE1 LYS 145 HD2 0.07 -0.01 -0.06 -0.04 1.69 1.65 2oqjE1 LYS 145 HD3 0.16 0.01 -0.05 -0.04 1.68 1.75 2oqjE1 LYS 145 HE2 0.10 0.03 -0.04 -0.04 2.99 3.04 2oqjE1 LYS 145 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97 2oqjE1 ASP 146 H 0.09 0.28 0.23 -0.55 8.40 8.46 2oqjE1 ASP 146 HA 0.03 -0.02 0.31 -0.75 4.63 4.19 2oqjE1 ASP 146 HB2 0.09 0.11 -0.12 -0.04 2.71 2.74 2oqjE1 ASP 146 HB3 0.06 0.02 0.07 -0.04 2.70 2.80 2oqjE1 TYR 147 H -0.10 0.32 0.14 -0.55 8.29 8.09 2oqjE1 TYR 147 HA 0.05 0.36 0.71 -0.75 4.56 4.92 2oqjE1 TYR 147 HB2 -0.44 0.13 -0.03 -0.04 3.06 2.69 2oqjE1 TYR 147 HB3 -0.15 -0.04 -0.31 -0.04 2.98 2.43 2oqjE1 TYR 147 HD2 -0.20 0.15 -0.39 -0.04 7.15 6.67 2oqjE1 TYR 147 HE2 -0.09 -0.08 -0.24 -0.04 6.85 6.40 2oqjE1 PHE 148 H 0.35 0.71 0.29 -0.55 8.34 9.14 2oqjE1 PHE 148 HA 0.20 -0.01 0.69 -0.75 4.62 4.75 2oqjE1 PHE 148 HB2 0.06 -0.02 -0.24 -0.04 3.15 2.91 2oqjE1 PHE 148 HB3 0.10 -0.05 -0.02 -0.04 3.06 3.05 2oqjE1 PHE 148 HD2 0.06 0.08 -0.05 -0.04 7.28 7.33 2oqjE1 PHE 148 HE2 0.05 0.04 0.03 -0.04 7.38 7.45 2oqjE1 PHE 148 HZ 0.06 -0.05 0.04 -0.04 7.32 7.33 2oqjE1 PRO 149 HA -0.77 0.04 0.36 -0.51 4.44 3.56 2oqjE1 PRO 149 HB2 -0.35 -0.07 0.22 -0.04 2.28 2.05 2oqjE1 PRO 149 HB3 -0.86 0.03 0.15 -0.04 2.02 1.31 2oqjE1 PRO 149 HG2 -0.08 0.17 0.05 -0.04 2.03 2.14 2oqjE1 PRO 149 HG3 -0.06 0.06 0.10 -0.04 2.03 2.09 2oqjE1 PRO 149 HD2 0.06 0.02 0.27 -0.04 3.68 3.99 2oqjE1 PRO 149 HD3 0.15 0.21 0.23 -0.04 3.65 4.20 2oqjE1 GLU 150 H -0.41 0.07 0.12 -0.55 8.60 7.83 2oqjE1 GLU 150 HA -0.04 0.04 0.56 -0.75 4.29 4.09 2oqjE1 GLU 150 HB2 -0.23 0.02 0.07 -0.04 2.09 1.90 2oqjE1 GLU 150 HB3 -0.17 -0.01 0.10 -0.04 1.99 1.87 2oqjE1 GLU 150 HG2 -1.32 -0.03 -0.01 -0.04 2.34 0.94 2oqjE1 GLU 150 HG3 -0.57 0.03 0.03 -0.04 2.34 1.79 2oqjE1 PRO 151 HA 0.01 -0.00 0.36 -0.51 4.44 4.29 2oqjE1 PRO 151 HB2 -0.02 0.08 0.03 -0.04 2.28 2.33 2oqjE1 PRO 151 HB3 -0.04 0.00 0.09 -0.04 2.02 2.04 2oqjE1 PRO 151 HG2 -0.02 0.02 -0.03 -0.04 2.03 1.95 2oqjE1 PRO 151 HG3 -0.03 0.03 -0.02 -0.04 2.03 1.97 2oqjE1 PRO 151 HD2 -0.01 0.03 0.29 -0.04 3.68 3.94 2oqjE1 PRO 151 HD3 -0.04 0.18 0.14 -0.04 3.65 3.89 2oqjE1 VAL 152 H -0.04 0.18 0.15 -0.55 8.24 7.98 2oqjE1 VAL 152 HA -0.05 0.27 0.94 -0.75 4.13 4.53 2oqjE1 VAL 152 HB -0.30 -0.07 0.00 -0.04 2.12 1.71 2oqjE1 VAL 152 HG13 -0.22 -0.00 -0.28 -0.04 0.97 0.43 2oqjE1 VAL 152 HG23 -0.87 -0.00 -0.21 -0.04 0.95 -0.17 2oqjE1 THR 153 H -0.06 0.61 0.31 -0.55 8.28 8.59 2oqjE1 THR 153 HA -0.04 0.13 0.92 -0.75 4.39 4.65 2oqjE1 THR 153 HB -0.04 -0.02 0.17 -0.04 4.32 4.39 2oqjE1 THR 153 HG23 -0.03 0.00 -0.15 -0.04 1.22 1.00 2oqjE1 VAL 154 H -0.03 0.23 0.13 -0.55 8.24 8.02 2oqjE1 VAL 154 HA -0.13 0.41 1.09 -0.75 4.13 4.74 2oqjE1 VAL 154 HB 0.00 -0.03 0.05 -0.04 2.12 2.11 2oqjE1 VAL 154 HG13 -0.22 -0.00 -0.17 -0.04 0.97 0.53 2oqjE1 VAL 154 HG23 -0.07 0.01 -0.27 -0.04 0.95 0.58 2oqjE1 SER 156 H -0.16 0.59 0.29 -0.55 8.46 8.63 2oqjE1 SER 156 HA 0.06 0.24 0.82 -0.75 4.49 4.85 2oqjE1 SER 156 HB2 0.03 -0.02 0.08 -0.04 3.95 4.00 2oqjE1 SER 156 HB3 -0.01 0.06 -0.07 -0.04 3.93 3.87 2oqjE1 TRP 157 H 0.24 0.33 0.17 -0.55 7.97 8.17 2oqjE1 TRP 157 HA 0.03 0.21 1.15 -0.75 4.62 5.25 2oqjE1 TRP 157 HB2 0.03 0.20 0.07 -0.04 3.23 3.48 2oqjE1 TRP 157 HB3 0.07 0.00 -0.06 -0.04 3.23 3.21 2oqjE1 TRP 157 HD1 0.00 0.03 -0.26 -0.04 7.22 6.95 2oqjE1 TRP 157 HE1 0.02 -0.00 -0.32 -0.04 10.20 9.86 2oqjE1 TRP 157 HE3 0.12 -0.05 -0.28 -0.04 7.59 7.34 2oqjE1 TRP 157 HZ2 0.03 0.05 -0.11 -0.04 7.44 7.36 2oqjE1 TRP 157 HZ3 0.09 0.04 -0.33 -0.04 7.13 6.90 2oqjE1 TRP 157 HH2 0.02 0.01 -0.27 -0.04 7.19 6.91 2oqjE1 ASN 162 H 0.25 0.83 0.35 -0.55 8.53 9.41 2oqjE1 ASN 162 HA 0.09 0.06 0.42 -0.75 4.76 4.58 2oqjE1 ASN 162 HB2 0.17 -0.03 -0.08 -0.04 2.88 2.90 2oqjE1 ASN 162 HB3 0.07 0.04 0.23 -0.04 2.79 3.09 2oqjE1 ASN 162 HD21 -0.17 0.28 0.12 -0.04 7.03 7.22 2oqjE1 ASN 162 HD22 0.01 -0.03 0.03 -0.04 7.74 7.70 2oqjE1 SER 163 H 0.01 0.14 -0.19 -0.55 8.46 7.88 2oqjE1 SER 163 HA -0.01 0.02 0.17 -0.75 4.49 3.92 2oqjE1 SER 163 HB2 0.00 -0.05 -0.16 -0.04 3.95 3.70 2oqjE1 SER 163 HB3 0.01 0.13 0.02 -0.04 3.93 4.05 2oqjE1 GLY 164 H 0.06 0.25 -0.62 -0.55 8.43 7.57 2oqjE1 GLY 164 HA2 0.05 -0.06 0.26 -0.51 4.01 3.75 2oqjE1 GLY 164 HA3 0.02 0.13 0.60 -0.51 4.01 4.25 2oqjE1 ALA 165 H 0.06 0.49 -0.13 -0.55 8.40 8.28 2oqjE1 ALA 165 HA 0.03 0.08 0.50 -0.75 4.34 4.19 2oqjE1 ALA 165 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 2oqjE1 LEU 166 H 0.12 0.30 -0.11 -0.55 8.37 8.14 2oqjE1 LEU 166 HA 0.05 0.09 0.88 -0.75 4.35 4.62 2oqjE1 LEU 166 HB2 0.12 0.01 -0.06 -0.04 1.64 1.66 2oqjE1 LEU 166 HB3 0.20 -0.07 -0.04 -0.04 1.64 1.69 2oqjE1 LEU 166 HG -0.03 0.04 -0.32 -0.04 1.64 1.29 2oqjE1 LEU 166 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 2oqjE1 LEU 166 HD23 0.04 -0.00 -0.13 -0.04 0.89 0.75 2oqjE1 THR 167 H 0.01 0.02 0.18 -0.55 8.28 7.94 2oqjE1 THR 167 HA 0.02 0.21 0.90 -0.75 4.39 4.76 2oqjE1 THR 167 HB -0.01 -0.01 0.02 -0.04 4.32 4.28 2oqjE1 THR 167 HG23 0.02 0.02 -0.18 -0.04 1.22 1.05 2oqjE1 SER 168 H -0.02 -0.03 0.17 -0.55 8.46 8.03 2oqjE1 SER 168 HA -0.06 0.02 0.48 -0.75 4.49 4.18 2oqjE1 SER 168 HB2 -0.03 -0.00 0.17 -0.04 3.95 4.05 2oqjE1 SER 168 HB3 -0.03 0.02 0.16 -0.04 3.93 4.04 2oqjE1 GLY 169 H -0.12 0.13 0.25 -0.55 8.43 8.14 2oqjE1 GLY 169 HA2 -0.15 -0.00 0.34 -0.51 4.01 3.69 2oqjE1 GLY 169 HA3 -0.11 0.10 0.42 -0.51 4.01 3.91 2oqjE1 VAL 171 H -0.21 0.27 -0.14 -0.55 8.24 7.61 2oqjE1 VAL 171 HA -0.21 0.21 0.87 -0.75 4.13 4.25 2oqjE1 VAL 171 HB -0.08 0.10 0.08 -0.04 2.12 2.17 2oqjE1 VAL 171 HG13 0.12 -0.02 -0.21 -0.04 0.97 0.83 2oqjE1 VAL 171 HG23 -0.21 0.02 -0.27 -0.04 0.95 0.45 2oqjE1 HIS 172 H 0.01 0.71 0.28 -0.55 8.41 8.86 2oqjE1 HIS 172 HA -0.14 0.15 0.91 -0.75 4.63 4.79 2oqjE1 HIS 172 HB2 -0.11 -0.05 0.09 -0.04 3.26 3.16 2oqjE1 HIS 172 HB3 -0.60 0.01 -0.05 -0.04 3.20 2.53 2oqjE1 HIS 172 HD2 -0.04 0.02 -0.18 -0.04 6.97 6.72 2oqjE1 HIS 172 HE1 -0.07 -0.03 -0.03 -0.04 7.75 7.58 2oqjE1 THR 173 H -0.04 0.21 0.11 -0.55 8.28 8.02 2oqjE1 THR 173 HA 0.14 0.13 1.08 -0.75 4.39 4.98 2oqjE1 THR 173 HB 0.02 -0.02 0.17 -0.04 4.32 4.46 2oqjE1 THR 173 HG23 0.06 0.01 -0.08 -0.04 1.22 1.18 2oqjE1 PHE 174 H 0.34 0.52 0.31 -0.55 8.34 8.95 2oqjE1 PHE 174 HA 0.06 0.11 0.55 -0.75 4.62 4.58 2oqjE1 PHE 174 HB2 0.07 -0.03 0.25 -0.04 3.15 3.39 2oqjE1 PHE 174 HB3 0.05 0.10 0.09 -0.04 3.06 3.26 2oqjE1 PHE 174 HD2 0.05 0.13 0.02 -0.04 7.28 7.44 2oqjE1 PHE 174 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.27 2oqjE1 PHE 174 HZ -0.06 -0.02 -0.06 -0.04 7.32 7.13 2oqjE1 PRO 175 HA 0.08 -0.01 0.56 -0.51 4.44 4.56 2oqjE1 PRO 175 HB2 0.10 0.06 0.06 -0.04 2.28 2.46 2oqjE1 PRO 175 HB3 0.07 0.00 0.15 -0.04 2.02 2.19 2oqjE1 PRO 175 HG2 0.08 0.02 0.11 -0.04 2.03 2.20 2oqjE1 PRO 175 HG3 0.05 0.04 0.13 -0.04 2.03 2.21 2oqjE1 PRO 175 HD2 0.26 0.07 0.23 -0.04 3.68 4.20 2oqjE1 PRO 175 HD3 0.05 0.17 0.27 -0.04 3.65 4.10 2oqjE1 ALA 176 H 0.08 0.03 0.18 -0.55 8.40 8.15 2oqjE1 ALA 176 HA 0.16 0.12 0.39 -0.75 4.34 4.25 2oqjE1 ALA 176 HB3 0.12 -0.03 0.04 -0.04 1.41 1.50 2oqjE1 VAL 177 H 0.14 0.29 0.26 -0.55 8.24 8.38 2oqjE1 VAL 177 HA 0.08 0.12 0.89 -0.75 4.13 4.47 2oqjE1 VAL 177 HB 0.06 0.16 0.19 -0.04 2.12 2.49 2oqjE1 VAL 177 HG13 0.01 -0.03 -0.16 -0.04 0.97 0.74 2oqjE1 VAL 177 HG23 0.05 0.03 -0.09 -0.04 0.95 0.89 2oqjE1 LEU 178 H 0.02 0.17 0.10 -0.55 8.37 8.12 2oqjE1 LEU 178 HA -0.36 0.12 0.65 -0.75 4.35 4.01 2oqjE1 LEU 178 HB2 -0.13 -0.03 -0.00 -0.04 1.64 1.44 2oqjE1 LEU 178 HB3 -0.07 -0.02 0.12 -0.04 1.64 1.63 2oqjE1 LEU 178 HG -0.18 0.09 -0.25 -0.04 1.64 1.26 2oqjE1 LEU 178 HD13 -0.71 0.00 -0.22 -0.04 0.93 -0.04 2oqjE1 LEU 178 HD23 -0.06 -0.01 -0.04 -0.04 0.89 0.74 2oqjE1 GLN 179 H -0.20 0.64 0.30 -0.55 8.47 8.67 2oqjE1 GLN 179 HA -0.06 0.12 0.54 -0.75 4.36 4.21 2oqjE1 GLN 179 HB2 -0.08 -0.02 0.18 -0.04 2.15 2.19 2oqjE1 GLN 179 HB3 -0.05 -0.12 0.14 -0.04 2.02 1.95 2oqjE1 GLN 179 HG2 -0.03 -0.01 -0.01 -0.04 2.40 2.31 2oqjE1 GLN 179 HG3 -0.05 0.13 0.02 -0.04 2.39 2.45 2oqjE1 GLN 179 HE21 -0.00 -0.12 -0.10 -0.04 6.97 6.70 2oqjE1 GLN 179 HE22 -0.08 0.43 -0.36 -0.04 7.69 7.64 2oqjE1 SER 180 H -0.04 0.17 0.18 -0.55 8.46 8.22 2oqjE1 SER 180 HA -0.05 0.14 0.41 -0.75 4.49 4.24 2oqjE1 SER 180 HB2 -0.03 0.05 0.12 -0.04 3.95 4.05 2oqjE1 SER 180 HB3 -0.03 0.01 0.15 -0.04 3.93 4.02 2oqjE1 SER 182 H -0.05 -0.02 -0.36 -0.55 8.46 7.48 2oqjE1 SER 182 HA -0.05 0.14 0.53 -0.75 4.49 4.36 2oqjE1 SER 182 HB2 -0.04 0.06 0.05 -0.04 3.95 3.98 2oqjE1 SER 182 HB3 -0.03 -0.01 0.05 -0.04 3.93 3.90 2oqjE1 GLY 183 H -0.10 0.52 -0.32 -0.55 8.43 7.99 2oqjE1 GLY 183 HA2 -0.11 0.04 0.24 -0.51 4.01 3.67 2oqjE1 GLY 183 HA3 -0.11 0.15 0.63 -0.51 4.01 4.17 2oqjE1 LEU 184 H -0.12 -0.04 -0.06 -0.55 8.37 7.60 2oqjE1 LEU 184 HA -0.00 0.28 0.87 -0.75 4.35 4.75 2oqjE1 LEU 184 HB2 -0.04 -0.11 -0.06 -0.04 1.64 1.38 2oqjE1 LEU 184 HB3 -0.02 -0.02 -0.06 -0.04 1.64 1.50 2oqjE1 LEU 184 HG 0.02 0.10 -0.30 -0.04 1.64 1.42 2oqjE1 LEU 184 HD13 -0.06 -0.03 -0.37 -0.04 0.93 0.42 2oqjE1 LEU 184 HD23 0.04 0.00 -0.29 -0.04 0.89 0.60 2oqjE1 TYR 185 H -0.18 0.69 0.31 -0.55 8.29 8.56 2oqjE1 TYR 185 HA -0.20 0.29 0.75 -0.75 4.56 4.64 2oqjE1 TYR 185 HB2 -1.52 0.12 0.02 -0.04 3.06 1.64 2oqjE1 TYR 185 HB3 -0.54 -0.11 -0.00 -0.04 2.98 2.29 2oqjE1 TYR 185 HD2 -0.20 0.09 -0.12 -0.04 7.15 6.88 2oqjE1 TYR 185 HE2 -0.22 0.01 -0.04 -0.04 6.85 6.55 2oqjE1 SER 186 H 0.07 0.22 0.28 -0.55 8.46 8.49 2oqjE1 SER 186 HA 0.25 0.28 0.86 -0.75 4.49 5.13 2oqjE1 SER 186 HB2 0.05 -0.09 -0.05 -0.04 3.95 3.83 2oqjE1 SER 186 HB3 0.05 -0.00 0.11 -0.04 3.93 4.04 2oqjE1 LEU 187 H 0.27 0.41 0.30 -0.55 8.37 8.81 2oqjE1 LEU 187 HA 0.14 0.22 0.85 -0.75 4.35 4.81 2oqjE1 LEU 187 HB2 0.17 0.21 0.05 -0.04 1.64 2.03 2oqjE1 LEU 187 HB3 0.20 -0.12 -0.09 -0.04 1.64 1.60 2oqjE1 LEU 187 HG 0.10 -0.05 -0.03 -0.04 1.64 1.62 2oqjE1 LEU 187 HD13 0.06 -0.01 -0.37 -0.04 0.93 0.57 2oqjE1 LEU 187 HD23 0.06 0.01 -0.06 -0.04 0.89 0.86 2oqjE1 SER 188 H 0.16 0.26 0.19 -0.55 8.46 8.53 2oqjE1 SER 188 HA 0.12 0.21 1.01 -0.75 4.49 5.08 2oqjE1 SER 188 HB2 0.08 0.05 -0.01 -0.04 3.95 4.02 2oqjE1 SER 188 HB3 0.03 -0.00 -0.05 -0.04 3.93 3.87 2oqjE1 SER 189 H 0.20 0.71 0.34 -0.55 8.46 9.16 2oqjE1 SER 189 HA 0.33 0.26 1.12 -0.75 4.49 5.44 2oqjE1 SER 189 HB2 0.16 -0.03 -0.02 -0.04 3.95 4.02 2oqjE1 SER 189 HB3 0.25 -0.07 0.11 -0.04 3.93 4.18 2oqjE1 VAL 190 H 0.30 0.69 0.35 -0.55 8.24 9.03 2oqjE1 VAL 190 HA 0.16 0.19 1.12 -0.75 4.13 4.85 2oqjE1 VAL 190 HB 0.08 0.04 0.02 -0.04 2.12 2.22 2oqjE1 VAL 190 HG13 0.17 -0.02 -0.28 -0.04 0.97 0.80 2oqjE1 VAL 190 HG23 0.35 0.01 -0.05 -0.04 0.95 1.22 2oqjE1 VAL 191 H -0.22 0.74 0.40 -0.55 8.24 8.61 2oqjE1 VAL 191 HA -0.24 0.27 0.71 -0.75 4.13 4.12 2oqjE1 VAL 191 HB -0.92 -0.02 -0.15 -0.04 2.12 0.99 2oqjE1 VAL 191 HG13 -1.18 -0.02 -0.14 -0.04 0.97 -0.41 2oqjE1 VAL 191 HG23 -0.40 0.01 -0.26 -0.04 0.95 0.26 2oqjE1 THR 192 H -0.15 0.44 0.23 -0.55 8.28 8.25 2oqjE1 THR 192 HA -0.14 0.24 1.19 -0.75 4.39 4.92 2oqjE1 THR 192 HB -0.06 -0.01 -0.02 -0.04 4.32 4.20 2oqjE1 THR 192 HG23 -0.02 -0.02 -0.10 -0.04 1.22 1.04 2oqjE1 VAL 193 H -0.15 0.71 0.33 -0.55 8.24 8.58 2oqjE1 VAL 193 HA -0.09 0.16 0.78 -0.75 4.13 4.23 2oqjE1 VAL 193 HB -0.04 0.03 0.02 -0.04 2.12 2.09 2oqjE1 VAL 193 HG13 -0.25 -0.01 -0.23 -0.04 0.97 0.44 2oqjE1 VAL 193 HG23 -0.38 0.00 -0.17 -0.04 0.95 0.36 2oqjE1 PRO 194 HA -0.02 0.27 0.73 -0.51 4.44 4.92 2oqjE1 PRO 194 HB2 0.01 -0.15 0.03 -0.04 2.28 2.12 2oqjE1 PRO 194 HB3 -0.00 0.10 0.15 -0.04 2.02 2.22 2oqjE1 PRO 194 HG2 0.03 -0.04 0.10 -0.04 2.03 2.09 2oqjE1 PRO 194 HG3 0.01 0.08 0.09 -0.04 2.03 2.17 2oqjE1 PRO 194 HD2 0.00 0.13 0.24 -0.04 3.68 4.01 2oqjE1 PRO 194 HD3 -0.01 0.16 0.14 -0.04 3.65 3.89 2oqjE1 SER 195 H -0.01 0.65 0.20 -0.55 8.46 8.76 2oqjE1 SER 195 HA -0.00 0.10 0.33 -0.75 4.49 4.17 2oqjE1 SER 195 HB2 0.00 -0.08 0.01 -0.04 3.95 3.84 2oqjE1 SER 195 HB3 0.00 0.05 -0.01 -0.04 3.93 3.93 2oqjE1 SER 196 H 0.01 0.12 -0.19 -0.55 8.46 7.85 2oqjE1 SER 196 HA 0.01 0.09 0.39 -0.75 4.49 4.24 2oqjE1 SER 196 HB2 0.01 0.04 0.02 -0.04 3.95 3.98 2oqjE1 SER 196 HB3 0.01 0.02 0.08 -0.04 3.93 3.99 2oqjE1 SER 197 H 0.04 0.25 -0.42 -0.55 8.46 7.78 2oqjE1 SER 197 HA 0.04 0.06 0.43 -0.75 4.49 4.27 2oqjE1 SER 197 HB2 0.10 -0.02 0.11 -0.04 3.95 4.10 2oqjE1 SER 197 HB3 0.05 -0.05 0.05 -0.04 3.93 3.94 2oqjE1 LEU 198 H 0.06 0.33 -0.54 -0.55 8.37 7.67 2oqjE1 LEU 198 HA 0.17 0.15 0.45 -0.75 4.35 4.36 2oqjE1 LEU 198 HB2 0.04 0.11 0.10 -0.04 1.64 1.86 2oqjE1 LEU 198 HB3 0.05 -0.03 -0.04 -0.04 1.64 1.59 2oqjE1 LEU 198 HG 0.02 0.02 -0.02 -0.04 1.64 1.63 2oqjE1 LEU 198 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.83 2oqjE1 LEU 198 HD23 0.02 -0.01 -0.09 -0.04 0.89 0.77 2oqjE1 GLY 199 H 0.04 0.21 -0.15 -0.55 8.43 7.98 2oqjE1 GLY 199 HA2 0.03 0.11 0.37 -0.51 4.01 4.01 2oqjE1 GLY 199 HA3 0.02 -0.02 0.30 -0.51 4.01 3.81 2oqjE1 THR 200 H 0.03 0.17 -0.77 -0.55 8.28 7.16 2oqjE1 THR 200 HA 0.00 0.14 0.66 -0.75 4.39 4.44 2oqjE1 THR 200 HB -0.01 -0.03 -0.05 -0.04 4.32 4.18 2oqjE1 THR 200 HG23 0.00 -0.00 -0.10 -0.04 1.22 1.08 2oqjE1 GLN 203 H -0.01 0.32 0.13 -0.55 8.47 8.36 2oqjE1 GLN 203 HA -0.13 -0.01 0.55 -0.75 4.36 4.02 2oqjE1 GLN 203 HB2 -0.09 -0.10 0.11 -0.04 2.15 2.03 2oqjE1 GLN 203 HB3 -0.12 0.14 0.17 -0.04 2.02 2.16 2oqjE1 GLN 203 HG2 -0.28 -0.08 -0.02 -0.04 2.40 1.98 2oqjE1 GLN 203 HG3 -0.93 0.12 -0.23 -0.04 2.39 1.31 2oqjE1 GLN 203 HE21 -0.08 -0.02 0.02 -0.04 6.97 6.85 2oqjE1 GLN 203 HE22 -0.09 -0.03 0.01 -0.04 7.69 7.54 2oqjE1 THR 205 H -0.16 0.08 0.23 -0.55 8.28 7.87 2oqjE1 THR 205 HA -0.02 0.22 0.76 -0.75 4.39 4.60 2oqjE1 THR 205 HB 0.01 -0.04 0.01 -0.04 4.32 4.26 2oqjE1 THR 205 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.19 2oqjE1 TYR 206 H 0.19 0.32 0.19 -0.55 8.29 8.44 2oqjE1 TYR 206 HA 0.17 0.11 0.99 -0.75 4.56 5.07 2oqjE1 TYR 206 HB2 0.17 0.11 0.13 -0.04 3.06 3.43 2oqjE1 TYR 206 HB3 0.34 -0.05 -0.08 -0.04 2.98 3.15 2oqjE1 TYR 206 HD2 0.05 0.01 -0.08 -0.04 7.15 7.08 2oqjE1 TYR 206 HE2 -0.03 0.03 -0.14 -0.04 6.85 6.67 2oqjE1 ILE 207 H 0.26 0.15 0.16 -0.55 8.25 8.27 2oqjE1 ILE 207 HA 0.07 0.43 0.97 -0.75 4.18 4.90 2oqjE1 ILE 207 HB 0.04 -0.09 0.07 -0.04 1.89 1.87 2oqjE1 ILE 207 HG12 0.03 0.03 -0.21 -0.04 1.49 1.31 2oqjE1 ILE 207 HG13 0.06 -0.07 -0.43 -0.04 1.21 0.73 2oqjE1 ILE 207 HG23 -0.05 -0.01 -0.28 -0.04 0.93 0.55 2oqjE1 ILE 207 HD13 0.01 0.01 -0.11 -0.04 0.88 0.75 2oqjE1 CYS 208 H -0.31 0.50 0.21 -0.55 8.50 8.35 2oqjE1 CYS 208 HA -0.97 0.14 1.06 -0.75 4.58 4.06 2oqjE1 CYS 208 HB2 -1.50 0.06 -0.02 -0.04 2.97 1.47 2oqjE1 CYS 208 HB3 -2.46 -0.00 -0.04 -0.04 2.97 0.43 2oqjE1 ASN 209 H -0.40 0.89 0.33 -0.55 8.53 8.81 2oqjE1 ASN 209 HA -0.17 0.23 0.91 -0.75 4.76 4.98 2oqjE1 ASN 209 HB2 -0.12 -0.08 0.07 -0.04 2.88 2.72 2oqjE1 ASN 209 HB3 -0.09 0.07 -0.06 -0.04 2.79 2.66 2oqjE1 ASN 209 HD21 -0.05 -0.09 -0.17 -0.04 7.03 6.68 2oqjE1 ASN 209 HD22 -0.09 0.13 -0.21 -0.04 7.74 7.53 2oqjE1 VAL 210 H -0.15 0.81 0.35 -0.55 8.24 8.70 2oqjE1 VAL 210 HA -0.15 0.25 0.98 -0.75 4.13 4.46 2oqjE1 VAL 210 HB -0.13 -0.02 0.09 -0.04 2.12 2.01 2oqjE1 VAL 210 HG13 -0.16 -0.00 -0.19 -0.04 0.97 0.57 2oqjE1 VAL 210 HG23 -0.19 0.01 -0.21 -0.04 0.95 0.52 2oqjE1 ASN 211 H -0.09 0.66 0.32 -0.55 8.53 8.88 2oqjE1 ASN 211 HA -0.04 0.26 1.02 -0.75 4.76 5.25 2oqjE1 ASN 211 HB2 -0.05 -0.01 -0.13 -0.04 2.88 2.65 2oqjE1 ASN 211 HB3 -0.05 -0.04 0.13 -0.04 2.79 2.80 2oqjE1 ASN 211 HD21 -0.04 0.01 -0.10 -0.04 7.03 6.87 2oqjE1 ASN 211 HD22 -0.04 -0.01 -0.07 -0.04 7.74 7.59 2oqjE1 HIS 212 H 0.02 0.77 0.16 -0.55 8.41 8.82 2oqjE1 HIS 212 HA -0.10 0.22 1.01 -0.75 4.63 5.00 2oqjE1 HIS 212 HB2 -0.16 -0.01 -0.05 -0.04 3.26 3.00 2oqjE1 HIS 212 HB3 -0.07 -0.03 0.20 -0.04 3.20 3.26 2oqjE1 HIS 212 HD2 -0.09 0.42 0.04 -0.04 6.97 7.30 2oqjE1 HIS 212 HE1 0.15 0.24 -0.22 -0.04 7.75 7.87 2oqjE1 LYS 213 H -0.07 0.21 -0.04 -0.55 8.42 7.96 2oqjE1 LYS 213 HA -0.09 -0.01 0.26 -0.75 4.32 3.72 2oqjE1 LYS 213 HB2 -0.09 0.08 0.09 -0.04 1.87 1.91 2oqjE1 LYS 213 HB3 -0.08 0.03 -0.04 -0.04 1.79 1.66 2oqjE1 LYS 213 HG2 -0.05 -0.06 -0.03 -0.04 1.46 1.28 2oqjE1 LYS 213 HG3 -0.05 0.02 -0.01 -0.04 1.46 1.39 2oqjE1 LYS 213 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.58 2oqjE1 LYS 213 HD3 -0.04 -0.01 -0.04 -0.04 1.68 1.55 2oqjE1 LYS 213 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.89 2oqjE1 LYS 213 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.90 2oqjE1 PRO 214 HA -0.13 0.04 0.41 -0.51 4.44 4.25 2oqjE1 PRO 214 HB2 -0.55 0.03 -0.01 -0.04 2.28 1.71 2oqjE1 PRO 214 HB3 -0.12 0.05 0.07 -0.04 2.02 1.98 2oqjE1 PRO 214 HG2 -0.14 0.20 -0.21 -0.04 2.03 1.84 2oqjE1 PRO 214 HG3 -0.13 0.03 0.02 -0.04 2.03 1.91 2oqjE1 PRO 214 HD2 -0.56 0.03 -0.23 -0.04 3.68 2.88 2oqjE1 PRO 214 HD3 -0.16 0.04 0.06 -0.04 3.65 3.55 2oqjE1 SER 215 H -0.55 0.22 -0.22 -0.55 8.46 7.36 2oqjE1 SER 215 HA -0.02 0.14 0.50 -0.75 4.49 4.36 2oqjE1 SER 215 HB2 0.09 -0.05 -0.02 -0.04 3.95 3.92 2oqjE1 SER 215 HB3 0.15 0.03 -0.24 -0.04 3.93 3.83 2oqjE1 ASN 216 H -0.11 0.38 -0.47 -0.55 8.53 7.78 2oqjE1 ASN 216 HA -0.05 -0.03 0.22 -0.75 4.76 4.15 2oqjE1 ASN 216 HB2 -0.03 0.05 -0.10 -0.04 2.88 2.76 2oqjE1 ASN 216 HB3 -0.02 0.08 0.21 -0.04 2.79 3.02 2oqjE1 ASN 216 HD21 -0.02 -0.05 0.03 -0.04 7.03 6.95 2oqjE1 ASN 216 HD22 -0.01 0.02 0.06 -0.04 7.74 7.76 2oqjE1 THR 217 H -0.02 0.32 -0.15 -0.55 8.28 7.89 2oqjE1 THR 217 HA -0.00 0.20 0.88 -0.75 4.39 4.72 2oqjE1 THR 217 HB 0.07 -0.08 0.07 -0.04 4.32 4.33 2oqjE1 THR 217 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.07 2oqjE1 LYS 218 H -0.02 0.28 0.14 -0.55 8.42 8.25 2oqjE1 LYS 218 HA -0.04 0.32 1.06 -0.75 4.32 4.90 2oqjE1 LYS 218 HB2 -0.03 -0.01 0.09 -0.04 1.87 1.89 2oqjE1 LYS 218 HB3 -0.04 0.00 -0.01 -0.04 1.79 1.69 2oqjE1 LYS 218 HG2 -0.04 -0.01 -0.10 -0.04 1.46 1.27 2oqjE1 LYS 218 HG3 -0.03 -0.08 -0.42 -0.04 1.46 0.89 2oqjE1 LYS 218 HD2 -0.03 0.02 -0.06 -0.04 1.69 1.58 2oqjE1 LYS 218 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 2oqjE1 LYS 218 HE2 -0.03 -0.02 -0.12 -0.04 2.99 2.78 2oqjE1 LYS 218 HE3 -0.03 0.03 -0.16 -0.04 2.99 2.79 2oqjE1 VAL 219 H -0.08 0.76 0.31 -0.55 8.24 8.69 2oqjE1 VAL 219 HA -0.06 0.15 0.97 -0.75 4.13 4.44 2oqjE1 VAL 219 HB -0.10 -0.05 0.01 -0.04 2.12 1.94 2oqjE1 VAL 219 HG13 -0.09 -0.01 -0.11 -0.04 0.97 0.72 2oqjE1 VAL 219 HG23 -0.06 0.02 -0.24 -0.04 0.95 0.62 2oqjE1 ASP 220 H -0.06 0.21 0.18 -0.55 8.40 8.18 2oqjE1 ASP 220 HA -0.11 0.34 1.00 -0.75 4.63 5.11 2oqjE1 ASP 220 HB2 -0.04 0.01 0.09 -0.04 2.71 2.72 2oqjE1 ASP 220 HB3 -0.05 -0.04 -0.06 -0.04 2.70 2.51 2oqjE1 LYS 221 H -0.13 0.37 0.19 -0.55 8.42 8.30 2oqjE1 LYS 221 HA -0.03 0.17 0.97 -0.75 4.32 4.68 2oqjE1 LYS 221 HB2 -0.09 0.03 -0.20 -0.04 1.87 1.57 2oqjE1 LYS 221 HB3 -0.11 -0.09 0.05 -0.04 1.79 1.60 2oqjE1 LYS 221 HG2 -0.00 -0.07 -0.24 -0.04 1.46 1.10 2oqjE1 LYS 221 HG3 0.02 0.10 -0.27 -0.04 1.46 1.27 2oqjE1 LYS 221 HD2 -0.04 0.00 0.06 -0.04 1.69 1.67 2oqjE1 LYS 221 HD3 0.00 0.09 0.08 -0.04 1.68 1.81 2oqjE1 LYS 221 HE2 0.04 0.14 0.09 -0.04 2.99 3.22 2oqjE1 LYS 221 HE3 0.01 -0.12 0.18 -0.04 2.99 3.01 2oqjE1 LYS 222 H 0.01 0.17 0.11 -0.55 8.42 8.16 2oqjE1 LYS 222 HA 0.08 0.13 0.68 -0.75 4.32 4.45 2oqjE1 LYS 222 HB2 0.03 -0.04 0.07 -0.04 1.87 1.89 2oqjE1 LYS 222 HB3 0.04 0.01 0.14 -0.04 1.79 1.93 2oqjE1 LYS 222 HG2 0.07 0.06 -0.28 -0.04 1.46 1.27 2oqjE1 LYS 222 HG3 0.05 -0.04 -0.05 -0.04 1.46 1.38 2oqjE1 LYS 222 HD2 0.03 -0.02 -0.03 -0.04 1.69 1.63 2oqjE1 LYS 222 HD3 0.04 0.01 -0.07 -0.04 1.68 1.62 2oqjE1 LYS 222 HE2 0.03 0.00 -0.05 -0.04 2.99 2.93 2oqjE1 LYS 222 HE3 0.04 0.04 -0.09 -0.04 2.99 2.94 2oqjE1 VAL 225 H 0.19 0.62 0.37 -0.55 8.24 8.87 2oqjE1 VAL 225 HA 0.12 0.14 0.96 -0.75 4.13 4.59 2oqjE1 VAL 225 HB 0.31 -0.02 0.12 -0.04 2.12 2.49 2oqjE1 VAL 225 HG13 0.14 -0.02 -0.15 -0.04 0.97 0.90 2oqjE1 VAL 225 HG23 0.23 0.04 -0.16 -0.04 0.95 1.01 2oqjE1 GLU 226 H 0.09 0.27 0.16 -0.55 8.60 8.57 2oqjE1 GLU 226 HA 0.10 0.18 0.74 -0.75 4.29 4.56 2oqjE1 GLU 226 HB2 0.06 -0.07 -0.07 -0.04 2.09 1.98 2oqjE1 GLU 226 HB3 0.06 0.12 0.00 -0.04 1.99 2.13 2oqjE1 GLU 226 HG2 0.09 0.11 0.11 -0.04 2.34 2.61 2oqjE1 GLU 226 HG3 0.09 -0.07 -0.25 -0.04 2.34 2.06 2oqjE1 PRO 227 HA 0.03 0.12 0.44 -0.51 4.44 4.53 2oqjE1 PRO 227 HB2 0.03 -0.08 -0.05 -0.04 2.28 2.14 2oqjE1 PRO 227 HB3 0.03 0.07 0.01 -0.04 2.02 2.08 2oqjE1 PRO 227 HG2 0.04 0.03 0.02 -0.04 2.03 2.08 2oqjE1 PRO 227 HG3 0.04 0.04 -0.01 -0.04 2.03 2.05 2oqjE1 PRO 227 HD2 0.06 0.14 0.21 -0.04 3.68 4.06 2oqjE1 PRO 227 HD3 0.06 0.14 0.13 -0.04 3.65 3.94 2oqjE1 LYS 228 H 0.02 0.16 0.09 -0.55 8.42 8.15 2oqjE1 LYS 228 HA 0.03 0.18 0.34 -0.75 4.32 4.12 2oqjE1 LYS 228 HB2 0.02 -0.02 0.12 -0.04 1.87 1.94 2oqjE1 LYS 228 HB3 0.02 0.01 0.08 -0.04 1.79 1.85 2oqjE1 LYS 228 HG2 0.03 0.01 0.03 -0.04 1.46 1.49 2oqjE1 LYS 228 HG3 0.02 -0.01 0.04 -0.04 1.46 1.47 2oqjE1 LYS 228 HD2 0.03 0.06 -0.01 -0.04 1.69 1.73 2oqjE1 LYS 228 HD3 0.03 0.01 0.02 -0.04 1.68 1.69 2oqjE1 LYS 228 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2oqjE1 LYS 228 HE3 0.02 0.01 0.02 -0.04 2.99 3.00