============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 2 0.840 16.441 -4.710 0.594 -99.200 -91.000 PHE 3 1.000 17.369 -8.546 7.991 -99.200 -91.000 TYR 7 0.840 24.367 3.693 11.536 -99.200 -91.000 PHE 14 1.000 27.638 -3.007 19.709 -99.200 -91.000 PHE 24 1.000 35.374 3.639 34.381 -99.200 -91.000 PHE 30 1.000 33.485 4.451 46.198 -99.200 -91.000 PHE 50 1.000 41.103 -11.031 30.667 -99.200 -91.000 HIS 80 0.900 42.218 1.792 20.747 -99.200 -91.000 TYR 100 0.840 36.315 2.029 13.660 -99.200 -91.000 PHE 104 1.000 32.414 2.165 10.572 -99.200 -91.000 PHE 109 1.000 26.806 -1.361 10.027 -99.200 -91.000 TRP 122 1.040 35.860 -17.837 15.490 -99.200 -91.000 TRP6 122 1.020 34.025 -16.575 14.720 -99.200 -91.000 TYR 126 0.840 30.529 -19.209 6.362 -99.200 -91.000 TYR 130 0.840 19.639 -11.708 11.051 -99.200 -91.000 PHE 132 1.000 30.853 -10.753 14.693 -99.200 -91.000 HIS 136 0.900 31.683 -13.554 18.981 -99.200 -91.000 TYR 142 0.840 23.944 -4.558 25.564 -99.200 -91.000 PHE 143 1.000 30.901 -11.686 30.525 -99.200 -91.000 HIS 144 0.900 33.995 -8.735 28.133 -99.200 -91.000 TYR 149 0.840 25.755 -1.338 37.142 -99.200 -91.000 HIS 154 0.900 32.208 -7.057 45.333 -99.200 -91.000 TYR 164 0.840 23.474 -2.276 31.477 -99.200 -91.000 TYR 169 0.840 11.167 7.259 28.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oqmB1 LEU -4 HA -0.27 -0.06 0.24 -0.75 4.35 3.50 2oqmB1 LEU -4 HB2 -0.17 0.01 0.05 -0.04 1.64 1.49 2oqmB1 LEU -4 HB3 -0.14 -0.05 0.06 -0.04 1.64 1.47 2oqmB1 LEU -4 HG -0.77 -0.01 -0.16 -0.04 1.64 0.67 2oqmB1 LEU -4 HD13 -0.57 -0.01 0.02 -0.04 0.93 0.33 2oqmB1 LEU -4 HD23 -0.15 0.01 -0.00 -0.04 0.89 0.70 2oqmB1 TYR -3 H -0.32 0.10 0.10 -0.55 8.29 7.62 2oqmB1 TYR -3 HA -0.25 0.04 0.35 -0.75 4.56 3.94 2oqmB1 TYR -3 HB2 -0.04 0.06 0.25 -0.04 3.06 3.29 2oqmB1 TYR -3 HB3 -0.20 0.00 0.21 -0.04 2.98 2.95 2oqmB1 TYR -3 HD2 -0.07 0.04 0.03 -0.04 7.15 7.11 2oqmB1 TYR -3 HE2 -0.03 0.02 0.01 -0.04 6.85 6.81 2oqmB1 PHE -2 H 0.20 0.10 0.25 -0.55 8.34 8.34 2oqmB1 PHE -2 HA 0.12 0.21 0.89 -0.75 4.62 5.09 2oqmB1 PHE -2 HB2 0.17 -0.06 0.08 -0.04 3.15 3.31 2oqmB1 PHE -2 HB3 0.20 0.05 0.13 -0.04 3.06 3.40 2oqmB1 PHE -2 HD2 0.11 0.02 0.03 -0.04 7.28 7.40 2oqmB1 PHE -2 HE2 0.00 0.01 -0.01 -0.04 7.38 7.34 2oqmB1 PHE -2 HZ -0.02 0.01 -0.01 -0.04 7.32 7.25 2oqmB1 GLN -1 H 0.21 0.22 0.12 -0.55 8.47 8.47 2oqmB1 GLN -1 HA 0.25 0.09 0.46 -0.75 4.36 4.41 2oqmB1 GLN -1 HB2 0.14 0.04 0.17 -0.04 2.15 2.46 2oqmB1 GLN -1 HB3 0.06 0.03 0.09 -0.04 2.02 2.16 2oqmB1 GLN -1 HG2 0.09 -0.01 -0.18 -0.04 2.40 2.26 2oqmB1 GLN -1 HG3 0.18 -0.11 -0.34 -0.04 2.39 2.08 2oqmB1 GLN -1 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.84 2oqmB1 GLN -1 HE22 -0.01 -0.12 -0.25 -0.04 7.69 7.27 2oqmB1 GLY 0 H 0.06 0.28 -0.27 -0.55 8.43 7.95 2oqmB1 GLY 0 HA2 0.00 -0.03 0.23 -0.51 4.01 3.70 2oqmB1 GLY 0 HA3 0.02 0.11 0.18 -0.51 4.01 3.81 2oqmB1 LEU 2 HA -0.08 -0.08 0.31 -0.75 4.35 3.75 2oqmB1 LEU 2 HB2 0.18 0.10 0.08 -0.04 1.64 1.96 2oqmB1 LEU 2 HB3 0.19 -0.04 -0.05 -0.04 1.64 1.69 2oqmB1 LEU 2 HG 0.13 0.10 0.11 -0.04 1.64 1.94 2oqmB1 LEU 2 HD13 0.25 -0.03 -0.17 -0.04 0.93 0.94 2oqmB1 LEU 2 HD23 -0.03 -0.01 0.02 -0.04 0.89 0.83 2oqmB1 TYR 3 H -0.29 0.59 -0.67 -0.55 8.29 7.38 2oqmB1 TYR 3 HA -1.31 -0.05 0.57 -0.75 4.56 3.02 2oqmB1 TYR 3 HB2 -0.72 0.03 0.09 -0.04 3.06 2.42 2oqmB1 TYR 3 HB3 -0.30 0.15 0.18 -0.04 2.98 2.97 2oqmB1 TYR 3 HD2 -0.09 0.08 -0.18 -0.04 7.15 6.92 2oqmB1 TYR 3 HE2 0.05 0.11 -0.24 -0.04 6.85 6.73 2oqmB1 ASP 4 H -0.09 0.74 0.35 -0.55 8.40 8.86 2oqmB1 ASP 4 HA -0.22 -0.01 0.38 -0.75 4.63 4.03 2oqmB1 ASP 4 HB2 -0.06 0.02 0.00 -0.04 2.71 2.64 2oqmB1 ASP 4 HB3 -0.07 -0.01 -0.05 -0.04 2.70 2.53 2oqmB1 LEU 5 H -0.21 0.17 -0.32 -0.55 8.37 7.47 2oqmB1 LEU 5 HA -0.17 0.07 0.40 -0.75 4.35 3.90 2oqmB1 LEU 5 HB2 -0.19 0.10 0.07 -0.04 1.64 1.58 2oqmB1 LEU 5 HB3 -0.18 0.00 -0.03 -0.04 1.64 1.40 2oqmB1 LEU 5 HG -0.08 -0.05 -0.05 -0.04 1.64 1.41 2oqmB1 LEU 5 HD13 -0.10 0.01 -0.00 -0.04 0.93 0.80 2oqmB1 LEU 5 HD23 -0.05 0.00 -0.01 -0.04 0.89 0.79 2oqmB1 THR 6 H -0.48 0.24 -0.49 -0.55 8.28 7.00 2oqmB1 THR 6 HA -1.93 0.15 0.72 -0.75 4.39 2.57 2oqmB1 THR 6 HB -0.34 -0.00 0.02 -0.04 4.32 3.95 2oqmB1 THR 6 HG23 -0.26 -0.01 -0.12 -0.04 1.22 0.79 2oqmB1 VAL 7 H -0.46 0.16 0.18 -0.55 8.24 7.56 2oqmB1 VAL 7 HA -0.19 0.03 0.33 -0.75 4.13 3.54 2oqmB1 VAL 7 HB -1.07 0.01 0.17 -0.04 2.12 1.19 2oqmB1 VAL 7 HG13 -0.19 0.01 -0.11 -0.04 0.97 0.64 2oqmB1 VAL 7 HG23 -0.05 -0.02 0.09 -0.04 0.95 0.93 2oqmB1 VAL 8 H -0.50 0.33 -0.13 -0.55 8.24 7.39 2oqmB1 VAL 8 HA -0.18 0.08 0.15 -0.75 4.13 3.43 2oqmB1 VAL 8 HB -0.21 0.14 0.22 -0.04 2.12 2.23 2oqmB1 VAL 8 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.77 2oqmB1 VAL 8 HG23 -0.34 0.01 -0.07 -0.04 0.95 0.51 2oqmB1 GLN 9 H -0.23 0.42 -0.10 -0.55 8.47 8.02 2oqmB1 GLN 9 HA -0.03 -0.00 0.36 -0.75 4.36 3.93 2oqmB1 GLN 9 HB2 -0.06 -0.03 0.10 -0.04 2.15 2.13 2oqmB1 GLN 9 HB3 -0.10 0.17 0.08 -0.04 2.02 2.13 2oqmB1 GLN 9 HG2 0.12 -0.04 0.01 -0.04 2.40 2.45 2oqmB1 GLN 9 HG3 0.15 0.02 -0.18 -0.04 2.39 2.34 2oqmB1 GLN 9 HE21 0.02 0.06 0.04 -0.04 6.97 7.05 2oqmB1 GLN 9 HE22 0.20 -0.02 0.00 -0.04 7.69 7.83 2oqmB1 PHE 10 H -0.14 0.54 -0.16 -0.55 8.34 8.03 2oqmB1 PHE 10 HA -0.14 0.01 0.51 -0.75 4.62 4.26 2oqmB1 PHE 10 HB2 -0.08 0.13 -0.02 -0.04 3.15 3.13 2oqmB1 PHE 10 HB3 -0.07 -0.10 -0.03 -0.04 3.06 2.82 2oqmB1 PHE 10 HD2 -0.11 -0.02 -0.03 -0.04 7.28 7.08 2oqmB1 PHE 10 HE2 -0.07 -0.04 0.00 -0.04 7.38 7.24 2oqmB1 PHE 10 HZ -0.07 -0.10 -0.19 -0.04 7.32 6.92 2oqmB1 SER 11 H 0.03 0.41 -0.26 -0.55 8.46 8.09 2oqmB1 SER 11 HA 0.05 -0.05 0.58 -0.75 4.49 4.31 2oqmB1 SER 11 HB2 -0.02 0.17 0.23 -0.04 3.95 4.28 2oqmB1 SER 11 HB3 0.01 -0.15 0.01 -0.04 3.93 3.77 2oqmB1 LYS 12 H -0.00 0.52 -0.15 -0.55 8.42 8.23 2oqmB1 LYS 12 HA -0.00 -0.06 0.32 -0.75 4.32 3.83 2oqmB1 LYS 12 HB2 -0.02 0.02 0.13 -0.04 1.87 1.96 2oqmB1 LYS 12 HB3 -0.01 0.23 0.20 -0.04 1.79 2.17 2oqmB1 LYS 12 HG2 -0.02 -0.05 0.13 -0.04 1.46 1.48 2oqmB1 LYS 12 HG3 -0.02 -0.10 0.09 -0.04 1.46 1.39 2oqmB1 LYS 12 HD2 -0.03 -0.07 0.05 -0.04 1.69 1.60 2oqmB1 LYS 12 HD3 -0.03 0.05 0.09 -0.04 1.68 1.75 2oqmB1 LYS 12 HE2 -0.04 -0.01 0.12 -0.04 2.99 3.02 2oqmB1 LYS 12 HE3 -0.04 -0.08 0.05 -0.04 2.99 2.88 2oqmB1 LEU 14 HA 0.00 -0.16 0.37 -0.75 4.35 3.81 2oqmB1 LEU 14 HB2 0.02 0.15 0.11 -0.04 1.64 1.88 2oqmB1 LEU 14 HB3 0.01 -0.14 -0.00 -0.04 1.64 1.47 2oqmB1 LEU 14 HG -0.04 0.19 0.13 -0.04 1.64 1.88 2oqmB1 LEU 14 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2oqmB1 LEU 14 HD23 -0.04 -0.04 -0.02 -0.04 0.89 0.75 2oqmB1 LYS 15 H 0.01 0.78 -0.85 -0.55 8.42 7.81 2oqmB1 LYS 15 HA 0.03 -0.08 0.61 -0.75 4.32 4.13 2oqmB1 LYS 15 HB2 0.01 0.26 0.21 -0.04 1.87 2.31 2oqmB1 LYS 15 HB3 0.02 -0.12 0.05 -0.04 1.79 1.69 2oqmB1 LYS 15 HG2 0.02 -0.13 0.05 -0.04 1.46 1.36 2oqmB1 LYS 15 HG3 0.02 0.16 0.03 -0.04 1.46 1.64 2oqmB1 LYS 15 HD2 0.01 0.05 -0.05 -0.04 1.69 1.66 2oqmB1 LYS 15 HD3 0.02 -0.09 -0.01 -0.04 1.68 1.56 2oqmB1 LYS 15 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.87 2oqmB1 LYS 15 HE3 0.02 0.07 -0.07 -0.04 2.99 2.97 2oqmB1 ASN 16 H 0.00 0.78 0.44 -0.55 8.53 9.20 2oqmB1 ASN 16 HA 0.03 -0.02 0.51 -0.75 4.76 4.52 2oqmB1 ASN 16 HB2 -0.03 0.01 -0.03 -0.04 2.88 2.78 2oqmB1 ASN 16 HB3 0.00 0.18 0.03 -0.04 2.79 2.96 2oqmB1 ASN 16 HD21 -0.05 0.18 -0.42 -0.04 7.03 6.70 2oqmB1 ASN 16 HD22 -0.12 0.27 -0.18 -0.04 7.74 7.67 2oqmB1 LEU 17 H 0.04 0.24 -0.27 -0.55 8.37 7.83 2oqmB1 LEU 17 HA 0.08 0.03 0.40 -0.75 4.35 4.12 2oqmB1 LEU 17 HB2 0.06 0.06 0.10 -0.04 1.64 1.82 2oqmB1 LEU 17 HB3 0.08 0.21 0.15 -0.04 1.64 2.04 2oqmB1 LEU 17 HG 0.29 -0.07 -0.13 -0.04 1.64 1.68 2oqmB1 LEU 17 HD13 0.13 -0.02 0.02 -0.04 0.93 1.02 2oqmB1 LEU 17 HD23 0.09 0.00 0.02 -0.04 0.89 0.95 2oqmB1 ASN 18 H 0.08 0.58 -0.20 -0.55 8.53 8.45 2oqmB1 ASN 18 HA 0.19 0.00 0.45 -0.75 4.76 4.64 2oqmB1 ASN 18 HB2 0.05 0.09 0.17 -0.04 2.88 3.15 2oqmB1 ASN 18 HB3 0.06 0.00 0.21 -0.04 2.79 3.01 2oqmB1 ASN 18 HD21 0.03 -0.06 -0.04 -0.04 7.03 6.92 2oqmB1 ASN 18 HD22 0.05 0.08 -0.09 -0.04 7.74 7.73 2oqmB1 ALA 19 H 0.07 0.63 -0.15 -0.55 8.40 8.40 2oqmB1 ALA 19 HA 0.06 -0.02 0.44 -0.75 4.34 4.07 2oqmB1 ALA 19 HB3 0.04 0.06 0.13 -0.04 1.41 1.61 2oqmB1 ILE 20 H 0.05 0.68 -0.12 -0.55 8.25 8.31 2oqmB1 ILE 20 HA -0.04 -0.04 0.47 -0.75 4.18 3.82 2oqmB1 ILE 20 HB -0.04 0.19 0.16 -0.04 1.89 2.16 2oqmB1 ILE 20 HG12 0.03 -0.14 -0.05 -0.04 1.49 1.29 2oqmB1 ILE 20 HG13 0.06 0.17 -0.02 -0.04 1.21 1.38 2oqmB1 ILE 20 HG23 -0.32 -0.03 -0.18 -0.04 0.93 0.35 2oqmB1 ILE 20 HD13 0.19 -0.02 -0.21 -0.04 0.88 0.79 2oqmB1 PHE 21 H 0.16 0.49 -0.27 -0.55 8.34 8.17 2oqmB1 PHE 21 HA 0.00 -0.02 0.59 -0.75 4.62 4.43 2oqmB1 PHE 21 HB2 0.01 0.18 0.14 -0.04 3.15 3.43 2oqmB1 PHE 21 HB3 0.01 -0.10 0.02 -0.04 3.06 2.95 2oqmB1 PHE 21 HD2 0.01 0.09 -0.02 -0.04 7.28 7.32 2oqmB1 PHE 21 HE2 0.00 -0.01 -0.10 -0.04 7.38 7.24 2oqmB1 PHE 21 HZ 0.00 0.02 -0.11 -0.04 7.32 7.18 2oqmB1 ASP 22 H 0.11 0.46 -0.27 -0.55 8.40 8.15 2oqmB1 ASP 22 HA 0.08 -0.01 0.50 -0.75 4.63 4.45 2oqmB1 ASP 22 HB2 0.05 0.22 0.17 -0.04 2.71 3.11 2oqmB1 ASP 22 HB3 0.05 -0.06 0.04 -0.04 2.70 2.68 2oqmB1 LYS 23 H 0.02 0.41 -0.17 -0.55 8.42 8.12 2oqmB1 LYS 23 HA 0.03 0.03 0.57 -0.75 4.32 4.19 2oqmB1 LYS 23 HB2 -0.06 0.18 0.11 -0.04 1.87 2.06 2oqmB1 LYS 23 HB3 -0.03 -0.06 -0.06 -0.04 1.79 1.60 2oqmB1 LYS 23 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.39 2oqmB1 LYS 23 HG3 0.00 0.11 0.05 -0.04 1.46 1.58 2oqmB1 LYS 23 HD2 -0.02 -0.06 -0.01 -0.04 1.69 1.56 2oqmB1 LYS 23 HD3 -0.01 0.08 -0.03 -0.04 1.68 1.68 2oqmB1 LYS 23 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 2oqmB1 LYS 23 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.94 2oqmB1 ALA 24 H -0.04 0.48 -0.07 -0.55 8.40 8.23 2oqmB1 ALA 24 HA -0.01 0.01 0.47 -0.75 4.34 4.06 2oqmB1 ALA 24 HB3 -0.01 0.02 0.06 -0.04 1.41 1.44 2oqmB1 GLU 25 H 0.11 0.62 -0.22 -0.55 8.60 8.56 2oqmB1 GLU 25 HA 0.10 -0.01 0.52 -0.75 4.29 4.14 2oqmB1 GLU 25 HB2 0.07 0.20 0.19 -0.04 2.09 2.51 2oqmB1 GLU 25 HB3 0.06 -0.05 0.02 -0.04 1.99 1.98 2oqmB1 GLU 25 HG2 0.08 -0.08 0.05 -0.04 2.34 2.35 2oqmB1 GLU 25 HG3 0.12 0.19 0.07 -0.04 2.34 2.68 2oqmB1 ALA 26 H 0.07 0.47 -0.15 -0.55 8.40 8.26 2oqmB1 ALA 26 HA 0.04 0.00 0.44 -0.75 4.34 4.07 2oqmB1 ALA 26 HB3 0.05 0.03 0.14 -0.04 1.41 1.59 2oqmB1 PHE 27 H 0.20 0.57 -0.15 -0.55 8.34 8.40 2oqmB1 PHE 27 HA -0.01 -0.00 0.35 -0.75 4.62 4.20 2oqmB1 PHE 27 HB2 -0.03 -0.05 0.11 -0.04 3.15 3.15 2oqmB1 PHE 27 HB3 -0.02 0.14 0.19 -0.04 3.06 3.34 2oqmB1 PHE 27 HD2 -0.02 -0.00 -0.11 -0.04 7.28 7.10 2oqmB1 PHE 27 HE2 -0.03 0.02 -0.10 -0.04 7.38 7.24 2oqmB1 PHE 27 HZ -0.03 0.18 0.01 -0.04 7.32 7.43 2oqmB1 ALA 28 H 0.19 0.57 -0.14 -0.55 8.40 8.47 2oqmB1 ALA 28 HA -0.04 -0.06 0.39 -0.75 4.34 3.89 2oqmB1 ALA 28 HB3 0.09 0.06 0.17 -0.04 1.41 1.69 2oqmB1 GLU 29 H 0.00 0.51 -0.17 -0.55 8.60 8.39 2oqmB1 GLU 29 HA -0.03 0.04 0.50 -0.75 4.29 4.05 2oqmB1 GLU 29 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 2oqmB1 GLU 29 HB3 -0.01 0.09 0.20 -0.04 1.99 2.23 2oqmB1 GLU 29 HG2 -0.02 0.01 -0.18 -0.04 2.34 2.11 2oqmB1 GLU 29 HG3 -0.01 -0.03 0.05 -0.04 2.34 2.30 2oqmB1 LEU 30 H -0.07 0.66 0.07 -0.55 8.37 8.48 2oqmB1 LEU 30 HA -0.06 0.00 0.44 -0.75 4.35 3.98 2oqmB1 LEU 30 HB2 -0.04 0.00 0.12 -0.04 1.64 1.68 2oqmB1 LEU 30 HB3 -0.10 0.00 0.17 -0.04 1.64 1.67 2oqmB1 LYS 31 H -0.33 0.77 -0.05 -0.55 8.42 8.25 2oqmB1 LYS 31 HA -0.19 0.11 0.59 -0.75 4.32 4.08 2oqmB1 LYS 31 HB2 -0.99 0.11 0.04 -0.04 1.87 1.00 2oqmB1 LYS 31 HB3 -0.40 -0.02 0.07 -0.04 1.79 1.40 2oqmB1 LYS 31 HG2 -0.30 -0.08 -0.12 -0.04 1.46 0.92 2oqmB1 LYS 31 HG3 -0.74 -0.00 -0.00 -0.04 1.46 0.67 2oqmB1 LYS 31 HD2 -0.14 0.02 0.02 -0.04 1.69 1.55 2oqmB1 LYS 31 HD3 -0.14 0.01 0.04 -0.04 1.68 1.55 2oqmB1 LYS 31 HE2 -0.06 -0.02 -0.02 -0.04 2.99 2.85 2oqmB1 LYS 31 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 2oqmB1 LYS 32 H -0.13 0.23 -0.58 -0.55 8.42 7.39 2oqmB1 LYS 32 HA -0.06 0.06 0.36 -0.75 4.32 3.92 2oqmB1 LYS 32 HB2 -0.06 0.12 0.06 -0.04 1.87 1.95 2oqmB1 LYS 32 HB3 -0.04 -0.11 0.19 -0.04 1.79 1.79 2oqmB1 VAL 33 H -0.11 0.48 0.10 -0.55 8.24 8.17 2oqmB1 VAL 33 HA -0.01 0.09 0.79 -0.75 4.13 4.25 2oqmB1 VAL 33 HB -0.05 -0.06 0.05 -0.04 2.12 2.01 2oqmB1 VAL 33 HG13 0.14 -0.01 -0.06 -0.04 0.97 1.01 2oqmB1 VAL 33 HG23 -0.06 0.05 -0.16 -0.04 0.95 0.73 2oqmB1 ASP 34 H 0.02 0.16 0.08 -0.55 8.40 8.12 2oqmB1 ASP 34 HA 0.02 0.18 0.50 -0.75 4.63 4.58 2oqmB1 ASP 34 HB2 0.01 0.08 0.07 -0.04 2.71 2.83 2oqmB1 ASP 34 HB3 0.03 -0.06 0.07 -0.04 2.70 2.69 2oqmB1 ASP 36 HA 0.03 -0.04 0.36 -0.75 4.63 4.23 2oqmB1 ASP 36 HB2 0.02 -0.02 0.11 -0.04 2.71 2.78 2oqmB1 ASP 36 HB3 0.03 -0.00 -0.11 -0.04 2.70 2.57 2oqmB1 VAL 37 H 0.05 0.38 -0.45 -0.55 8.24 7.67 2oqmB1 VAL 37 HA 0.04 0.06 0.52 -0.75 4.13 4.00 2oqmB1 VAL 37 HB 0.06 0.21 0.22 -0.04 2.12 2.57 2oqmB1 VAL 37 HG13 0.05 0.00 -0.10 -0.04 0.97 0.89 2oqmB1 VAL 37 HG23 0.03 -0.02 0.04 -0.04 0.95 0.97 2oqmB1 LEU 38 H 0.08 0.27 -0.03 -0.55 8.37 8.14 2oqmB1 LEU 38 HA 0.05 0.13 0.40 -0.75 4.35 4.18 2oqmB1 LEU 38 HB2 0.10 -0.06 -0.03 -0.04 1.64 1.62 2oqmB1 LEU 38 HB3 0.05 -0.00 -0.06 -0.04 1.64 1.59 2oqmB1 LEU 38 HG 0.13 0.05 -0.02 -0.04 1.64 1.75 2oqmB1 LEU 38 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.97 2oqmB1 LEU 38 HD23 0.03 0.02 -0.04 -0.04 0.89 0.86 2oqmB1 LEU 39 H 0.08 0.11 -0.26 -0.55 8.37 7.76 2oqmB1 LEU 39 HA 0.11 -0.01 0.32 -0.75 4.35 4.02 2oqmB1 LEU 39 HB2 0.05 0.15 0.08 -0.04 1.64 1.87 2oqmB1 LEU 39 HB3 0.04 -0.03 -0.03 -0.04 1.64 1.58 2oqmB1 LEU 39 HG 0.09 -0.01 -0.03 -0.04 1.64 1.66 2oqmB1 LEU 39 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 2oqmB1 LEU 39 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.79 2oqmB1 ASN 40 H 0.05 0.46 -0.39 -0.55 8.53 8.10 2oqmB1 ASN 40 HA 0.05 0.01 0.87 -0.75 4.76 4.93 2oqmB1 ASN 40 HB2 0.04 0.17 0.14 -0.04 2.88 3.18 2oqmB1 ASN 40 HB3 0.04 -0.05 0.18 -0.04 2.79 2.92 2oqmB1 ASN 40 HD21 0.02 -0.05 0.02 -0.04 7.03 6.98 2oqmB1 ASN 40 HD22 0.03 0.52 0.12 -0.04 7.74 8.37 2oqmB1 SER 41 H 0.06 0.36 -0.36 -0.55 8.46 7.97 2oqmB1 SER 41 HA 0.05 0.09 0.65 -0.75 4.49 4.53 2oqmB1 SER 41 HB2 0.04 0.02 0.09 -0.04 3.95 4.06 2oqmB1 SER 41 HB3 0.06 0.00 0.11 -0.04 3.93 4.06 2oqmB1 ARG 42 H 0.05 0.30 0.22 -0.55 8.46 8.48 2oqmB1 ARG 42 HA 0.04 0.11 0.67 -0.75 4.34 4.41 2oqmB1 ARG 42 HB2 0.04 0.04 -0.01 -0.04 1.90 1.93 2oqmB1 ARG 42 HB3 0.06 0.02 -0.31 -0.04 1.80 1.53 2oqmB1 ARG 42 HG2 0.04 -0.06 -0.05 -0.04 1.67 1.56 2oqmB1 ARG 42 HG3 0.02 -0.14 -0.38 -0.04 1.67 1.13 2oqmB1 ARG 42 HD2 0.02 -0.15 -0.10 -0.04 3.22 2.95 2oqmB1 ARG 42 HD3 0.03 0.30 0.01 -0.04 3.22 3.52 2oqmB1 LEU 43 H -0.00 0.19 0.10 -0.55 8.37 8.11 2oqmB1 LEU 43 HA -0.13 0.25 0.90 -0.75 4.35 4.62 2oqmB1 LEU 43 HB2 -0.06 -0.01 0.04 -0.04 1.64 1.57 2oqmB1 LEU 43 HB3 -0.12 0.01 0.09 -0.04 1.64 1.57 2oqmB1 LEU 43 HG -0.06 -0.02 -0.09 -0.04 1.64 1.43 2oqmB1 LEU 43 HD13 -0.10 -0.01 -0.03 -0.04 0.93 0.76 2oqmB1 LEU 43 HD23 -0.21 0.03 -0.19 -0.04 0.89 0.47 2oqmB1 ALA 44 H -0.01 0.30 0.01 -0.55 8.40 8.15 2oqmB1 ALA 44 HA -0.02 0.15 0.52 -0.75 4.34 4.24 2oqmB1 ALA 44 HB3 -0.02 0.02 -0.06 -0.04 1.41 1.31 2oqmB1 ALA 45 H -0.01 0.18 0.11 -0.55 8.40 8.14 2oqmB1 ALA 45 HA 0.01 0.12 0.32 -0.75 4.34 4.03 2oqmB1 ALA 45 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 2oqmB1 ASP 46 H -0.02 -0.01 -0.29 -0.55 8.40 7.53 2oqmB1 ASP 46 HA -0.05 0.26 0.84 -0.75 4.63 4.93 2oqmB1 ASP 46 HB2 -0.06 0.02 0.13 -0.04 2.71 2.77 2oqmB1 ASP 46 HB3 -0.03 -0.01 -0.02 -0.04 2.70 2.60 2oqmB1 GLN 47 H -0.03 0.40 -0.36 -0.55 8.47 7.93 2oqmB1 GLN 47 HA -0.14 0.16 0.88 -0.75 4.36 4.50 2oqmB1 GLN 47 HB2 -0.01 -0.05 -0.03 -0.04 2.15 2.02 2oqmB1 GLN 47 HB3 0.01 -0.08 0.04 -0.04 2.02 1.95 2oqmB1 GLN 47 HG2 0.11 0.19 -0.02 -0.04 2.40 2.63 2oqmB1 GLN 47 HG3 0.06 -0.02 0.09 -0.04 2.39 2.47 2oqmB1 GLN 47 HE21 0.08 0.01 -0.02 -0.04 6.97 7.00 2oqmB1 GLN 47 HE22 0.19 0.00 -0.01 -0.04 7.69 7.83 2oqmB1 PHE 48 H -0.12 0.08 0.07 -0.55 8.34 7.83 2oqmB1 PHE 48 HA 0.04 0.03 0.36 -0.75 4.62 4.29 2oqmB1 PHE 48 HB2 0.10 -0.01 0.07 -0.04 3.15 3.28 2oqmB1 PHE 48 HB3 0.06 -0.03 0.02 -0.04 3.06 3.06 2oqmB1 PHE 48 HD2 0.07 0.00 0.01 -0.04 7.28 7.32 2oqmB1 PHE 48 HE2 0.03 0.01 -0.01 -0.04 7.38 7.37 2oqmB1 PHE 48 HZ 0.02 0.01 -0.01 -0.04 7.32 7.30 2oqmB1 ASN 49 H 0.21 0.04 0.16 -0.55 8.53 8.39 2oqmB1 ASN 49 HA 0.10 0.24 0.63 -0.75 4.76 4.98 2oqmB1 ASN 49 HB2 0.07 0.16 -0.04 -0.04 2.88 3.03 2oqmB1 ASN 49 HB3 0.09 0.07 0.04 -0.04 2.79 2.95 2oqmB1 ASN 49 HD21 0.05 -0.04 0.06 -0.04 7.03 7.06 2oqmB1 ASN 49 HD22 0.06 0.13 0.11 -0.04 7.74 8.00 2oqmB1 LEU 50 H 0.08 0.53 0.18 -0.55 8.37 8.61 2oqmB1 LEU 50 HA 0.10 0.01 0.35 -0.75 4.35 4.06 2oqmB1 LEU 50 HB2 0.07 0.09 0.10 -0.04 1.64 1.86 2oqmB1 LEU 50 HB3 0.10 0.11 0.23 -0.04 1.64 2.05 2oqmB1 LEU 50 HG 0.30 -0.09 -0.19 -0.04 1.64 1.63 2oqmB1 LEU 50 HD13 0.11 -0.01 0.04 -0.04 0.93 1.03 2oqmB1 LEU 50 HD23 0.11 -0.02 -0.22 -0.04 0.89 0.72 2oqmB1 ILE 51 H 0.06 0.54 0.07 -0.55 8.25 8.37 2oqmB1 ILE 51 HA 0.01 -0.02 0.35 -0.75 4.18 3.76 2oqmB1 ILE 51 HB 0.01 -0.02 0.08 -0.04 1.89 1.93 2oqmB1 ILE 51 HG12 -0.02 -0.11 -0.10 -0.04 1.49 1.23 2oqmB1 ILE 51 HG13 0.03 0.10 0.06 -0.04 1.21 1.36 2oqmB1 ILE 51 HG23 -0.04 0.01 -0.16 -0.04 0.93 0.70 2oqmB1 ILE 51 HD13 0.01 0.06 -0.05 -0.04 0.88 0.86 2oqmB1 ARG 52 H 0.02 0.14 -0.38 -0.55 8.46 7.69 2oqmB1 ARG 52 HA -0.13 0.00 0.23 -0.75 4.34 3.69 2oqmB1 ARG 52 HB2 0.01 0.11 0.01 -0.04 1.90 1.99 2oqmB1 ARG 52 HB3 -0.47 -0.01 0.00 -0.04 1.80 1.28 2oqmB1 ARG 52 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.60 2oqmB1 ARG 52 HG3 0.02 -0.02 0.06 -0.04 1.67 1.69 2oqmB1 ARG 52 HD2 -0.17 -0.03 -0.02 -0.04 3.22 2.96 2oqmB1 ARG 52 HD3 -0.09 0.06 0.00 -0.04 3.22 3.16 2oqmB1 GLN 53 H 0.07 0.61 -0.15 -0.55 8.47 8.46 2oqmB1 GLN 53 HA 0.12 -0.02 0.44 -0.75 4.36 4.15 2oqmB1 GLN 53 HB2 0.11 0.06 0.12 -0.04 2.15 2.40 2oqmB1 GLN 53 HB3 0.15 0.08 0.05 -0.04 2.02 2.26 2oqmB1 GLN 53 HG2 0.15 0.31 -0.14 -0.04 2.40 2.68 2oqmB1 GLN 53 HG3 0.11 -0.05 -0.18 -0.04 2.39 2.23 2oqmB1 GLN 53 HE21 0.41 -0.10 -0.02 -0.04 6.97 7.22 2oqmB1 GLN 53 HE22 0.27 0.41 -0.09 -0.04 7.69 8.23 2oqmB1 VAL 54 H 0.06 0.63 -0.15 -0.55 8.24 8.22 2oqmB1 VAL 54 HA 0.05 0.02 0.49 -0.75 4.13 3.94 2oqmB1 VAL 54 HB -0.01 0.10 0.13 -0.04 2.12 2.31 2oqmB1 VAL 54 HG13 -0.05 -0.03 -0.11 -0.04 0.97 0.74 2oqmB1 VAL 54 HG23 0.25 0.03 -0.02 -0.04 0.95 1.18 2oqmB1 GLN 55 H -0.07 0.62 0.03 -0.55 8.47 8.50 2oqmB1 GLN 55 HA -0.12 -0.03 0.47 -0.75 4.36 3.93 2oqmB1 GLN 55 HB2 -0.14 0.10 0.15 -0.04 2.15 2.22 2oqmB1 GLN 55 HB3 -0.12 -0.05 0.02 -0.04 2.02 1.82 2oqmB1 GLN 55 HG2 -0.11 -0.13 0.02 -0.04 2.40 2.14 2oqmB1 GLN 55 HG3 -0.09 0.11 0.04 -0.04 2.39 2.41 2oqmB1 GLN 55 HE21 -0.05 0.28 -0.11 -0.04 6.97 7.04 2oqmB1 GLN 55 HE22 -0.07 -0.18 -0.08 -0.04 7.69 7.33 2oqmB1 ILE 56 H -0.16 0.75 -0.14 -0.55 8.25 8.15 2oqmB1 ILE 56 HA -0.19 -0.02 0.34 -0.75 4.18 3.56 2oqmB1 ILE 56 HB -0.49 0.10 0.14 -0.04 1.89 1.60 2oqmB1 ILE 56 HG12 -0.28 -0.05 -0.01 -0.04 1.49 1.11 2oqmB1 ILE 56 HG13 -0.30 0.07 0.06 -0.04 1.21 1.00 2oqmB1 ILE 56 HG23 -0.58 -0.01 -0.05 -0.04 0.93 0.25 2oqmB1 ILE 56 HD13 -0.34 -0.02 -0.07 -0.04 0.88 0.41 2oqmB1 ALA 57 H -0.08 0.58 -0.10 -0.55 8.40 8.26 2oqmB1 ALA 57 HA -0.06 0.03 0.50 -0.75 4.34 4.06 2oqmB1 ALA 57 HB3 0.00 0.01 0.13 -0.04 1.41 1.51 2oqmB1 CYS 58 H -0.08 0.59 -0.11 -0.55 8.50 8.36 2oqmB1 CYS 58 HA -0.06 0.06 0.49 -0.75 4.58 4.32 2oqmB1 CYS 58 HB2 -0.12 0.12 0.16 -0.04 2.97 3.09 2oqmB1 CYS 58 HB3 -0.11 -0.05 -0.06 -0.04 2.97 2.71 2oqmB1 ASP 59 H -0.08 0.61 -0.01 -0.55 8.40 8.37 2oqmB1 ASP 59 HA -0.01 0.00 0.58 -0.75 4.63 4.45 2oqmB1 ASP 59 HB2 -0.08 0.11 0.13 -0.04 2.71 2.84 2oqmB1 ASP 59 HB3 -0.03 -0.05 0.00 -0.04 2.70 2.59 2oqmB1 THR 60 H -0.08 0.61 -0.24 -0.55 8.28 8.02 2oqmB1 THR 60 HA 0.01 -0.04 0.34 -0.75 4.39 3.95 2oqmB1 THR 60 HB -0.16 0.15 0.17 -0.04 4.32 4.44 2oqmB1 THR 60 HG23 -0.10 -0.04 -0.07 -0.04 1.22 0.96 2oqmB1 ALA 61 H -0.11 0.45 -0.17 -0.55 8.40 8.02 2oqmB1 ALA 61 HA -0.03 0.02 0.36 -0.75 4.34 3.94 2oqmB1 ALA 61 HB3 -0.04 0.03 0.08 -0.04 1.41 1.45 2oqmB1 LYS 62 H 0.05 0.64 -0.02 -0.55 8.42 8.53 2oqmB1 LYS 62 HA 0.29 0.03 0.38 -0.75 4.32 4.27 2oqmB1 LYS 62 HB2 0.07 0.02 0.15 -0.04 1.87 2.06 2oqmB1 LYS 62 HB3 0.03 -0.01 0.24 -0.04 1.79 2.00 2oqmB1 LYS 62 HG2 -0.12 -0.00 -0.24 -0.04 1.46 1.06 2oqmB1 LYS 62 HG3 -0.46 -0.02 0.03 -0.04 1.46 0.97 2oqmB1 LYS 62 HD2 -0.26 -0.00 -0.00 -0.04 1.69 1.39 2oqmB1 LYS 62 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 2oqmB1 LYS 62 HE2 -0.01 -0.04 0.02 -0.04 2.99 2.91 2oqmB1 LYS 62 HE3 -0.11 0.04 -0.02 -0.04 2.99 2.87 2oqmB1 VAL 63 H 0.06 0.71 -0.00 -0.55 8.24 8.46 2oqmB1 VAL 63 HA 0.06 0.04 0.45 -0.75 4.13 3.93 2oqmB1 VAL 63 HB 0.06 0.14 0.09 -0.04 2.12 2.37 2oqmB1 VAL 63 HG13 0.01 -0.02 -0.07 -0.04 0.97 0.84 2oqmB1 VAL 63 HG23 -0.00 -0.01 0.05 -0.04 0.95 0.95 2oqmB1 GLY 64 H 0.16 0.53 -0.26 -0.55 8.43 8.32 2oqmB1 GLY 64 HA2 0.50 -0.07 0.41 -0.51 4.01 4.34 2oqmB1 GLY 64 HA3 0.30 0.15 0.32 -0.51 4.01 4.28 2oqmB1 VAL 65 H 0.17 0.54 -0.22 -0.55 8.24 8.18 2oqmB1 VAL 65 HA 0.04 -0.02 0.38 -0.75 4.13 3.78 2oqmB1 VAL 65 HB -0.05 0.16 0.14 -0.04 2.12 2.32 2oqmB1 VAL 65 HG13 -0.88 -0.01 -0.08 -0.04 0.97 -0.04 2oqmB1 VAL 65 HG23 0.06 0.01 -0.01 -0.04 0.95 0.96 2oqmB1 ALA 66 H 0.15 0.51 -0.09 -0.55 8.40 8.42 2oqmB1 ALA 66 HA 0.17 0.03 0.44 -0.75 4.34 4.21 2oqmB1 ALA 66 HB3 0.15 0.04 0.08 -0.04 1.41 1.64 2oqmB1 ARG 67 H 0.04 0.70 -0.16 -0.55 8.46 8.49 2oqmB1 ARG 67 HA -0.08 0.00 0.45 -0.75 4.34 3.95 2oqmB1 ARG 67 HB2 -0.12 0.12 0.11 -0.04 1.90 1.97 2oqmB1 ARG 67 HB3 -0.37 -0.07 -0.05 -0.04 1.80 1.27 2oqmB1 ARG 67 HG2 -0.16 -0.04 -0.03 -0.04 1.67 1.40 2oqmB1 ARG 67 HG3 -0.08 0.16 0.01 -0.04 1.67 1.72 2oqmB1 ARG 67 HD2 -0.45 -0.01 -0.10 -0.04 3.22 2.62 2oqmB1 ARG 67 HD3 -0.44 -0.06 -0.11 -0.04 3.22 2.57 2oqmB1 LEU 68 H 0.05 0.54 -0.10 -0.55 8.37 8.31 2oqmB1 LEU 68 HA 0.03 -0.00 0.36 -0.75 4.35 3.99 2oqmB1 LEU 68 HB2 0.03 0.10 0.14 -0.04 1.64 1.87 2oqmB1 LEU 68 HB3 0.08 -0.09 -0.01 -0.04 1.64 1.58 2oqmB1 LEU 68 HG 0.39 0.04 0.07 -0.04 1.64 2.09 2oqmB1 LEU 68 HD13 0.29 -0.02 -0.08 -0.04 0.93 1.08 2oqmB1 LEU 68 HD23 0.28 -0.02 0.03 -0.04 0.89 1.14 2oqmB1 THR 69 H -0.15 0.48 -0.27 -0.55 8.28 7.79 2oqmB1 THR 69 HA -0.23 0.13 0.74 -0.75 4.39 4.27 2oqmB1 THR 69 HB -0.06 -0.03 0.18 -0.04 4.32 4.37 2oqmB1 THR 69 HG23 -0.80 -0.01 -0.08 -0.04 1.22 0.29 2oqmB1 GLY 70 H -0.05 0.35 -0.38 -0.55 8.43 7.81 2oqmB1 GLY 70 HA2 -0.03 0.03 0.31 -0.51 4.01 3.80 2oqmB1 GLY 70 HA3 -0.02 0.01 0.48 -0.51 4.01 3.96 2oqmB1 GLN 71 H 0.04 0.40 -0.19 -0.55 8.47 8.17 2oqmB1 GLN 71 HA 0.03 0.07 0.88 -0.75 4.36 4.59 2oqmB1 GLN 71 HB2 0.19 0.03 0.17 -0.04 2.15 2.49 2oqmB1 GLN 71 HB3 0.08 -0.03 0.11 -0.04 2.02 2.14 2oqmB1 GLN 71 HG2 0.02 -0.02 -0.07 -0.04 2.40 2.30 2oqmB1 GLN 71 HG3 0.05 0.17 -0.27 -0.04 2.39 2.30 2oqmB1 GLN 71 HE21 -0.01 -0.08 0.05 -0.04 6.97 6.89 2oqmB1 GLN 71 HE22 0.02 0.12 0.06 -0.04 7.69 7.85 2oqmB1 LEU 72 H 0.01 0.27 -0.05 -0.55 8.37 8.05 2oqmB1 LEU 72 HA 0.02 0.20 0.61 -0.75 4.35 4.43 2oqmB1 LEU 72 HB2 -0.02 0.01 -0.03 -0.04 1.64 1.56 2oqmB1 LEU 72 HB3 -0.03 -0.00 0.01 -0.04 1.64 1.57 2oqmB1 LEU 72 HG -0.03 -0.01 -0.31 -0.04 1.64 1.25 2oqmB1 LEU 72 HD13 -0.07 0.00 -0.04 -0.04 0.93 0.78 2oqmB1 LEU 72 HD23 -0.04 0.01 -0.27 -0.04 0.89 0.55 2oqmB1 GLU 73 H 0.01 0.06 -0.04 -0.55 8.60 8.09 2oqmB1 GLU 73 HA -0.01 0.08 0.35 -0.75 4.29 3.95 2oqmB1 THR 74 H 0.03 0.18 -0.28 -0.55 8.28 7.66 2oqmB1 THR 74 HA -0.01 0.19 0.87 -0.75 4.39 4.68 2oqmB1 THR 74 HB 0.02 -0.01 -0.04 -0.04 4.32 4.26 2oqmB1 THR 74 HG23 -0.01 0.00 -0.08 -0.04 1.22 1.09 2oqmB1 ALA 75 H -0.05 0.35 0.12 -0.55 8.40 8.27 2oqmB1 ALA 75 HA -0.06 0.13 0.46 -0.75 4.34 4.12 2oqmB1 ALA 75 HB3 -0.17 0.03 -0.02 -0.04 1.41 1.21 2oqmB1 PRO 76 HA -0.18 0.01 0.48 -0.51 4.44 4.24 2oqmB1 PRO 76 HB2 -0.30 -0.02 -0.08 -0.04 2.28 1.83 2oqmB1 PRO 76 HB3 -0.22 0.01 0.02 -0.04 2.02 1.80 2oqmB1 PRO 76 HG2 -0.20 0.06 0.03 -0.04 2.03 1.88 2oqmB1 PRO 76 HG3 -0.06 0.06 0.06 -0.04 2.03 2.04 2oqmB1 PRO 76 HD2 -0.86 0.12 0.18 -0.04 3.68 3.08 2oqmB1 PRO 76 HD3 -0.30 0.16 0.15 -0.04 3.65 3.62 2oqmB1 LYS 77 H -0.25 0.14 0.18 -0.55 8.42 7.94 2oqmB1 LYS 77 HA -0.18 0.17 0.88 -0.75 4.32 4.44 2oqmB1 LYS 77 HB2 -0.10 0.10 0.04 -0.04 1.87 1.86 2oqmB1 LYS 77 HB3 -0.12 -0.05 0.17 -0.04 1.79 1.74 2oqmB1 LYS 77 HG2 -0.06 -0.01 -0.04 -0.04 1.46 1.31 2oqmB1 LYS 77 HG3 -0.07 -0.06 -0.28 -0.04 1.46 1.00 2oqmB1 LYS 77 HD2 -0.07 0.00 0.09 -0.04 1.69 1.67 2oqmB1 LYS 77 HD3 -0.07 0.04 0.02 -0.04 1.68 1.63 2oqmB1 LYS 77 HE2 -0.04 -0.04 -0.04 -0.04 2.99 2.83 2oqmB1 LYS 77 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.94 2oqmB1 HIS 78 H -0.08 0.27 0.14 -0.55 8.41 8.20 2oqmB1 HIS 78 HA -0.04 0.14 0.89 -0.75 4.63 4.86 2oqmB1 HIS 78 HB2 -0.06 0.07 0.07 -0.04 3.26 3.30 2oqmB1 HIS 78 HB3 -0.05 -0.17 0.08 -0.04 3.20 3.02 2oqmB1 HIS 78 HD2 -0.04 -0.04 -0.01 -0.04 6.97 6.84 2oqmB1 HIS 78 HE1 -0.06 0.05 -0.13 -0.04 7.75 7.57 2oqmB1 ASP 79 H 0.05 0.05 0.15 -0.55 8.40 8.11 2oqmB1 ASP 79 HA 0.00 0.34 0.98 -0.75 4.63 5.20 2oqmB1 ASP 79 HB2 -0.01 0.07 0.11 -0.04 2.71 2.85 2oqmB1 ASP 79 HB3 -0.01 0.06 -0.09 -0.04 2.70 2.62 2oqmB1 ASP 80 H 0.01 0.01 0.01 -0.55 8.40 7.88 2oqmB1 ASP 80 HA -0.04 -0.03 0.28 -0.75 4.63 4.09 2oqmB1 ASP 80 HB2 -0.03 0.27 -0.14 -0.04 2.71 2.77 2oqmB1 ASP 80 HB3 -0.06 0.01 0.16 -0.04 2.70 2.77 2oqmB1 SER 81 H -0.01 -0.08 -0.21 -0.55 8.46 7.62 2oqmB1 SER 81 HA -0.01 0.23 0.49 -0.75 4.49 4.45 2oqmB1 SER 81 HB2 -0.01 0.03 0.04 -0.04 3.95 3.97 2oqmB1 SER 81 HB3 -0.00 0.08 -0.04 -0.04 3.93 3.93 2oqmB1 GLU 82 H -0.03 -0.07 -0.20 -0.55 8.60 7.75 2oqmB1 GLU 82 HA -0.03 -0.05 0.38 -0.75 4.29 3.84 2oqmB1 GLU 82 HB2 -0.06 0.06 -0.04 -0.04 2.09 2.01 2oqmB1 GLU 82 HB3 -0.06 -0.02 -0.11 -0.04 1.99 1.76 2oqmB1 GLU 82 HG2 -0.07 0.06 -0.40 -0.04 2.34 1.88 2oqmB1 GLU 82 HG3 -0.04 -0.01 -0.03 -0.04 2.34 2.23 2oqmB1 THR 83 H -0.02 -0.08 0.26 -0.55 8.28 7.89 2oqmB1 THR 83 HA -0.01 0.28 0.94 -0.75 4.39 4.84 2oqmB1 THR 83 HB -0.00 0.00 0.12 -0.04 4.32 4.40 2oqmB1 THR 83 HG23 -0.00 0.08 -0.14 -0.04 1.22 1.12 2oqmB1 THR 84 H -0.03 -0.08 0.21 -0.55 8.28 7.82 2oqmB1 THR 84 HA -0.02 0.32 0.92 -0.75 4.39 4.85 2oqmB1 THR 84 HB -0.02 0.01 0.15 -0.04 4.32 4.42 2oqmB1 THR 84 HG23 -0.01 0.05 -0.06 -0.04 1.22 1.16 2oqmB1 LEU 85 H -0.04 0.26 0.17 -0.55 8.37 8.22 2oqmB1 LEU 85 HA -0.20 0.11 0.45 -0.75 4.35 3.97 2oqmB1 LEU 85 HB2 -0.04 0.08 0.11 -0.04 1.64 1.74 2oqmB1 LEU 85 HB3 -0.03 0.01 0.16 -0.04 1.64 1.73 2oqmB1 LEU 85 HG -0.09 -0.00 -0.15 -0.04 1.64 1.36 2oqmB1 LEU 85 HD13 -0.46 -0.01 0.03 -0.04 0.93 0.44 2oqmB1 LEU 85 HD23 0.07 0.03 -0.03 -0.04 0.89 0.93 2oqmB1 ALA 86 H -0.04 0.13 -0.03 -0.55 8.40 7.91 2oqmB1 ALA 86 HA -0.04 0.12 0.39 -0.75 4.34 4.05 2oqmB1 ALA 86 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 2oqmB1 GLU 87 H -0.05 0.02 -0.32 -0.55 8.60 7.70 2oqmB1 GLU 87 HA -0.04 0.10 0.46 -0.75 4.29 4.06 2oqmB1 GLU 87 HB2 -0.05 -0.04 0.17 -0.04 2.09 2.13 2oqmB1 GLU 87 HB3 -0.04 0.00 0.04 -0.04 1.99 1.95 2oqmB1 GLU 87 HG2 -0.02 0.09 0.02 -0.04 2.34 2.39 2oqmB1 GLU 87 HG3 -0.02 -0.03 0.03 -0.04 2.34 2.27 2oqmB1 LEU 88 H -0.12 0.46 -0.09 -0.55 8.37 8.07 2oqmB1 LEU 88 HA -0.13 0.01 0.45 -0.75 4.35 3.92 2oqmB1 LEU 88 HB2 -0.28 0.07 0.15 -0.04 1.64 1.54 2oqmB1 LEU 88 HB3 -0.27 0.02 -0.02 -0.04 1.64 1.32 2oqmB1 LEU 88 HG -0.12 0.02 -0.07 -0.04 1.64 1.43 2oqmB1 LEU 88 HD13 -0.20 -0.01 -0.09 -0.04 0.93 0.59 2oqmB1 LEU 88 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.69 2oqmB1 ARG 89 H -0.14 0.66 -0.04 -0.55 8.46 8.39 2oqmB1 ARG 89 HA -0.09 0.03 0.61 -0.75 4.34 4.14 2oqmB1 ARG 89 HB2 -0.06 0.12 0.13 -0.04 1.90 2.04 2oqmB1 ARG 89 HB3 -0.04 -0.02 0.04 -0.04 1.80 1.75 2oqmB1 ARG 89 HG2 -0.10 -0.03 0.03 -0.04 1.67 1.53 2oqmB1 ARG 89 HG3 -0.13 0.09 -0.02 -0.04 1.67 1.57 2oqmB1 ARG 89 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 2oqmB1 ARG 89 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.18 2oqmB1 GLN 90 H -0.06 0.40 -0.23 -0.55 8.47 8.04 2oqmB1 GLN 90 HA -0.01 0.04 0.43 -0.75 4.36 4.07 2oqmB1 GLN 90 HB2 -0.02 0.10 0.15 -0.04 2.15 2.34 2oqmB1 GLN 90 HB3 0.01 -0.03 0.01 -0.04 2.02 1.96 2oqmB1 GLN 90 HG2 -0.00 -0.01 0.02 -0.04 2.40 2.36 2oqmB1 GLN 90 HG3 -0.02 0.20 0.08 -0.04 2.39 2.61 2oqmB1 GLN 90 HE21 -0.01 -0.03 -0.08 -0.04 6.97 6.81 2oqmB1 GLN 90 HE22 -0.01 0.02 -0.09 -0.04 7.69 7.57 2oqmB1 ARG 91 H -0.08 0.52 -0.06 -0.55 8.46 8.28 2oqmB1 ARG 91 HA -0.16 0.02 0.59 -0.75 4.34 4.03 2oqmB1 ARG 91 HB2 -0.19 -0.06 0.13 -0.04 1.90 1.74 2oqmB1 ARG 91 HB3 -0.16 0.15 0.16 -0.04 1.80 1.91 2oqmB1 ARG 91 HG2 -0.27 0.06 -0.14 -0.04 1.67 1.28 2oqmB1 ARG 91 HG3 -0.66 -0.02 0.03 -0.04 1.67 0.98 2oqmB1 ARG 91 HD2 -0.49 -0.08 0.03 -0.04 3.22 2.64 2oqmB1 ARG 91 HD3 -0.23 -0.03 0.01 -0.04 3.22 2.93 2oqmB1 ILE 92 H -0.08 0.58 -0.08 -0.55 8.25 8.12 2oqmB1 ILE 92 HA -0.04 0.04 0.46 -0.75 4.18 3.89 2oqmB1 ILE 92 HB -0.03 0.04 0.17 -0.04 1.89 2.04 2oqmB1 ILE 92 HG12 -0.02 0.01 0.03 -0.04 1.49 1.47 2oqmB1 ILE 92 HG13 -0.07 0.11 0.06 -0.04 1.21 1.27 2oqmB1 ILE 92 HG23 0.01 0.01 -0.11 -0.04 0.93 0.80 2oqmB1 ILE 92 HD13 0.01 -0.01 -0.07 -0.04 0.88 0.77 2oqmB1 ALA 93 H -0.01 0.60 -0.11 -0.55 8.40 8.33 2oqmB1 ALA 93 HA 0.03 0.01 0.36 -0.75 4.34 3.98 2oqmB1 ALA 93 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2oqmB1 SER 94 H 0.03 0.56 -0.23 -0.55 8.46 8.28 2oqmB1 SER 94 HA 0.09 -0.01 0.44 -0.75 4.49 4.25 2oqmB1 SER 94 HB2 0.14 0.01 0.13 -0.04 3.95 4.18 2oqmB1 SER 94 HB3 0.13 0.14 0.20 -0.04 3.93 4.36 2oqmB1 VAL 95 H 0.06 0.50 -0.12 -0.55 8.24 8.12 2oqmB1 VAL 95 HA 0.20 0.02 0.58 -0.75 4.13 4.17 2oqmB1 VAL 95 HB 0.04 0.11 0.17 -0.04 2.12 2.39 2oqmB1 VAL 95 HG13 0.13 0.00 -0.03 -0.04 0.97 1.03 2oqmB1 VAL 95 HG23 0.02 0.00 0.01 -0.04 0.95 0.95 2oqmB1 LEU 96 H 0.07 0.57 -0.06 -0.55 8.37 8.40 2oqmB1 LEU 96 HA 0.09 0.05 0.49 -0.75 4.35 4.22 2oqmB1 LEU 96 HB2 0.05 0.05 0.16 -0.04 1.64 1.86 2oqmB1 LEU 96 HB3 0.05 -0.04 -0.02 -0.04 1.64 1.60 2oqmB1 LEU 96 HG 0.04 0.08 0.02 -0.04 1.64 1.74 2oqmB1 LEU 96 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.76 2oqmB1 LEU 96 HD23 0.04 0.02 0.05 -0.04 0.89 0.96 2oqmB1 THR 97 H 0.10 0.68 -0.08 -0.55 8.28 8.43 2oqmB1 THR 97 HA 0.08 0.02 0.49 -0.75 4.39 4.23 2oqmB1 THR 97 HB 0.10 0.11 0.18 -0.04 4.32 4.67 2oqmB1 THR 97 HG23 0.07 -0.02 -0.10 -0.04 1.22 1.13 2oqmB1 TYR 98 H 0.26 0.51 -0.12 -0.55 8.29 8.39 2oqmB1 TYR 98 HA 0.10 -0.01 0.43 -0.75 4.56 4.32 2oqmB1 TYR 98 HB2 0.11 -0.02 0.18 -0.04 3.06 3.29 2oqmB1 TYR 98 HB3 0.14 0.10 0.28 -0.04 2.98 3.46 2oqmB1 TYR 98 HD2 0.13 -0.01 0.04 -0.04 7.15 7.27 2oqmB1 TYR 98 HE2 0.13 0.10 0.09 -0.04 6.85 7.13 2oqmB1 LEU 99 H 0.23 0.66 -0.09 -0.55 8.37 8.62 2oqmB1 LEU 99 HA 0.12 -0.02 0.43 -0.75 4.35 4.14 2oqmB1 LEU 99 HB2 0.10 0.11 0.15 -0.04 1.64 1.96 2oqmB1 LEU 99 HB3 0.04 -0.04 0.09 -0.04 1.64 1.68 2oqmB1 LEU 99 HG 0.23 0.10 0.03 -0.04 1.64 1.96 2oqmB1 LEU 99 HD13 0.12 -0.01 -0.10 -0.04 0.93 0.90 2oqmB1 LEU 99 HD23 -0.02 -0.02 -0.05 -0.04 0.89 0.77 2oqmB1 GLU 100 H 0.11 0.43 -0.35 -0.55 8.60 8.24 2oqmB1 GLU 100 HA 0.10 0.00 0.45 -0.75 4.29 4.09 2oqmB1 GLU 100 HB2 0.07 0.23 0.19 -0.04 2.09 2.54 2oqmB1 GLU 100 HB3 0.06 -0.09 0.00 -0.04 1.99 1.91 2oqmB1 GLU 100 HG2 0.06 -0.07 0.06 -0.04 2.34 2.34 2oqmB1 GLU 100 HG3 0.06 0.14 0.06 -0.04 2.34 2.56 2oqmB1 GLY 101 H 0.05 0.43 -0.40 -0.55 8.43 7.96 2oqmB1 GLY 101 HA2 -0.04 -0.00 0.43 -0.51 4.01 3.89 2oqmB1 GLY 101 HA3 -0.15 -0.01 0.32 -0.51 4.01 3.66 2oqmB1 PHE 102 H 0.31 0.36 -0.36 -0.55 8.34 8.10 2oqmB1 PHE 102 HA 0.05 0.05 0.72 -0.75 4.62 4.68 2oqmB1 PHE 102 HB2 0.19 0.16 0.10 -0.04 3.15 3.55 2oqmB1 PHE 102 HB3 0.34 -0.07 0.03 -0.04 3.06 3.32 2oqmB1 PHE 102 HD2 -0.11 0.04 0.08 -0.04 7.28 7.25 2oqmB1 PHE 102 HE2 -0.84 0.00 -0.08 -0.04 7.38 6.42 2oqmB1 PHE 102 HZ -0.22 0.02 -0.05 -0.04 7.32 7.03 2oqmB1 SER 103 H 0.21 0.11 0.23 -0.55 8.46 8.46 2oqmB1 SER 103 HA -0.11 0.29 0.71 -0.75 4.49 4.63 2oqmB1 SER 103 HB2 -0.11 -0.09 0.17 -0.04 3.95 3.89 2oqmB1 SER 103 HB3 -0.01 0.21 0.02 -0.04 3.93 4.10 2oqmB1 GLU 104 H -0.59 0.23 0.13 -0.55 8.60 7.81 2oqmB1 GLU 104 HA -0.26 0.00 0.37 -0.75 4.29 3.65 2oqmB1 GLU 104 HB2 -0.21 0.00 0.09 -0.04 2.09 1.93 2oqmB1 GLU 104 HB3 -0.11 0.00 -0.10 -0.04 1.99 1.74 2oqmB1 GLU 104 HG2 -0.15 0.01 0.01 -0.04 2.34 2.16 2oqmB1 GLU 104 HG3 -0.59 0.03 0.05 -0.04 2.34 1.79 2oqmB1 ALA 105 H -0.03 0.10 -0.32 -0.55 8.40 7.61 2oqmB1 ALA 105 HA 0.05 0.10 0.32 -0.75 4.34 4.05 2oqmB1 ALA 105 HB3 0.01 0.03 0.07 -0.04 1.41 1.47 2oqmB1 ASP 106 H 0.16 0.35 -0.27 -0.55 8.40 8.10 2oqmB1 ASP 106 HA 0.05 0.08 0.45 -0.75 4.63 4.46 2oqmB1 ASP 106 HB2 0.35 0.18 0.15 -0.04 2.71 3.35 2oqmB1 ASP 106 HB3 0.14 0.05 0.13 -0.04 2.70 2.97 2oqmB1 PHE 107 H 0.35 0.37 -0.45 -0.55 8.34 8.07 2oqmB1 PHE 107 HA 0.10 0.19 0.71 -0.75 4.62 4.86 2oqmB1 PHE 107 HB2 0.11 0.18 0.17 -0.04 3.15 3.57 2oqmB1 PHE 107 HB3 0.12 -0.07 0.21 -0.04 3.06 3.28 2oqmB1 PHE 107 HD2 0.14 0.01 -0.09 -0.04 7.28 7.30 2oqmB1 PHE 107 HE2 0.07 0.01 -0.10 -0.04 7.38 7.32 2oqmB1 PHE 107 HZ -0.20 -0.03 -0.00 -0.04 7.32 7.04 2oqmB1 ALA 108 H 0.11 0.44 -0.28 -0.55 8.40 8.12 2oqmB1 ALA 108 HA 0.14 -0.00 0.32 -0.75 4.34 4.04 2oqmB1 ALA 108 HB3 0.07 0.03 0.14 -0.04 1.41 1.61 2oqmB1 ASN 109 H 0.07 0.21 -0.23 -0.55 8.53 8.04 2oqmB1 ASN 109 HA 0.11 0.18 1.02 -0.75 4.76 5.32 2oqmB1 ASN 109 HB2 0.04 0.11 0.05 -0.04 2.88 3.04 2oqmB1 ASN 109 HB3 0.05 -0.05 0.15 -0.04 2.79 2.90 2oqmB1 ASN 109 HD21 0.03 0.00 -0.03 -0.04 7.03 6.99 2oqmB1 ASN 109 HD22 0.02 0.07 -0.01 -0.04 7.74 7.79 2oqmB1 ALA 110 H 0.17 0.55 -0.22 -0.55 8.40 8.35 2oqmB1 ALA 110 HA 0.08 0.28 0.43 -0.75 4.34 4.39 2oqmB1 ALA 110 HB3 0.23 0.02 0.05 -0.04 1.41 1.66 2oqmB1 ALA 111 H 0.23 0.17 -0.17 -0.55 8.40 8.08 2oqmB1 ALA 111 HA 0.23 0.03 0.42 -0.75 4.34 4.27 2oqmB1 ALA 111 HB3 0.26 0.02 0.07 -0.04 1.41 1.72 2oqmB1 THR 112 H 0.12 0.25 -0.34 -0.55 8.28 7.76 2oqmB1 THR 112 HA 0.09 0.12 0.79 -0.75 4.39 4.64 2oqmB1 THR 112 HB 0.04 0.01 0.10 -0.04 4.32 4.43 2oqmB1 THR 112 HG23 0.06 -0.02 -0.08 -0.04 1.22 1.14 2oqmB1 ILE 113 H 0.08 0.27 0.04 -0.55 8.25 8.08 2oqmB1 ILE 113 HA 0.01 0.00 0.46 -0.75 4.18 3.89 2oqmB1 ILE 113 HB 0.02 0.08 0.09 -0.04 1.89 2.04 2oqmB1 ILE 113 HG12 -0.03 0.15 -0.11 -0.04 1.49 1.45 2oqmB1 ILE 113 HG13 -0.02 -0.11 0.11 -0.04 1.21 1.15 2oqmB1 ILE 113 HG23 0.04 0.06 0.04 -0.04 0.93 1.04 2oqmB1 ILE 113 HD13 -0.03 0.04 -0.05 -0.04 0.88 0.79 2oqmB1 GLN 114 H -0.05 0.10 0.21 -0.55 8.47 8.18 2oqmB1 GLN 114 HA 0.09 0.19 0.87 -0.75 4.36 4.77 2oqmB1 GLN 114 HB2 -0.23 -0.03 0.11 -0.04 2.15 1.96 2oqmB1 GLN 114 HB3 -0.46 0.00 -0.03 -0.04 2.02 1.50 2oqmB1 GLN 114 HG2 -0.35 0.00 -0.05 -0.04 2.40 1.96 2oqmB1 GLN 114 HG3 -0.18 0.02 0.03 -0.04 2.39 2.22 2oqmB1 GLN 114 HE21 -0.25 -0.02 -0.00 -0.04 6.97 6.65 2oqmB1 GLN 114 HE22 -0.19 0.01 -0.01 -0.04 7.69 7.47 2oqmB1 ILE 115 H 0.19 0.76 0.29 -0.55 8.25 8.94 2oqmB1 ILE 115 HA -0.11 0.16 0.84 -0.75 4.18 4.31 2oqmB1 ILE 115 HB -0.05 0.01 -0.02 -0.04 1.89 1.79 2oqmB1 ILE 115 HG12 -0.26 0.07 -0.17 -0.04 1.49 1.09 2oqmB1 ILE 115 HG13 -0.08 -0.01 -0.63 -0.04 1.21 0.45 2oqmB1 ILE 115 HG23 -0.80 -0.03 -0.22 -0.04 0.93 -0.16 2oqmB1 ILE 115 HD13 -0.38 -0.01 -0.24 -0.04 0.88 0.21 2oqmB1 SER 116 H -0.13 0.28 0.06 -0.55 8.46 8.12 2oqmB1 SER 116 HA 0.30 0.16 0.80 -0.75 4.49 4.99 2oqmB1 SER 116 HB2 0.16 -0.03 -0.30 -0.04 3.95 3.74 2oqmB1 SER 116 HB3 0.01 -0.05 -0.01 -0.04 3.93 3.84 2oqmB1 GLN 117 H -1.85 0.12 0.05 -0.55 8.47 6.25 2oqmB1 GLN 117 HA -0.56 0.20 0.66 -0.75 4.36 3.91 2oqmB1 GLN 117 HB2 -2.34 -0.03 0.04 -0.04 2.15 -0.23 2oqmB1 GLN 117 HB3 -0.66 0.01 0.11 -0.04 2.02 1.43 2oqmB1 GLN 117 HG2 -0.70 0.07 -0.06 -0.04 2.40 1.67 2oqmB1 GLN 117 HG3 -1.95 -0.03 -0.08 -0.04 2.39 0.29 2oqmB1 GLN 117 HE21 0.19 0.02 -0.07 -0.04 6.97 7.07 2oqmB1 GLN 117 HE22 -0.13 0.02 -0.09 -0.04 7.69 7.44 2oqmB1 PRO 118 HA -0.07 0.12 0.45 -0.51 4.44 4.43 2oqmB1 PRO 118 HB2 -0.05 0.02 0.05 -0.04 2.28 2.25 2oqmB1 PRO 118 HB3 -0.05 0.05 0.11 -0.04 2.02 2.09 2oqmB1 PRO 118 HG2 -0.09 0.06 0.08 -0.04 2.03 2.04 2oqmB1 PRO 118 HG3 -0.11 0.09 0.09 -0.04 2.03 2.06 2oqmB1 PRO 118 HD2 -0.21 0.07 0.19 -0.04 3.68 3.69 2oqmB1 PRO 118 HD3 -0.26 0.17 0.22 -0.04 3.65 3.74 2oqmB1 ARG 119 H -0.09 0.11 -0.24 -0.55 8.46 7.69 2oqmB1 ARG 119 HA 0.08 0.15 0.42 -0.75 4.34 4.25 2oqmB1 TRP 120 H 0.19 0.39 -0.62 -0.55 7.97 7.38 2oqmB1 TRP 120 HA 0.01 0.16 0.40 -0.75 4.62 4.44 2oqmB1 TRP 120 HB2 0.01 0.18 0.05 -0.04 3.23 3.43 2oqmB1 TRP 120 HB3 0.01 0.09 0.09 -0.04 3.23 3.38 2oqmB1 TRP 120 HD1 0.02 0.00 -0.51 -0.04 7.22 6.69 2oqmB1 TRP 120 HE1 0.06 0.03 -0.09 -0.04 10.20 10.16 2oqmB1 TRP 120 HE3 -0.00 0.37 0.14 -0.04 7.59 8.07 2oqmB1 TRP 120 HZ2 -0.32 0.03 -0.06 -0.04 7.44 7.05 2oqmB1 TRP 120 HZ3 -0.03 0.12 -0.06 -0.04 7.13 7.11 2oqmB1 TRP 120 HH2 -0.04 0.01 -0.08 -0.04 7.19 7.04 2oqmB1 GLN 121 H 0.16 0.20 -0.18 -0.55 8.47 8.10 2oqmB1 GLN 121 HA 0.08 0.05 0.28 -0.75 4.36 4.01 2oqmB1 GLN 121 HB2 0.07 0.16 0.01 -0.04 2.15 2.35 2oqmB1 GLN 121 HB3 0.06 -0.02 0.19 -0.04 2.02 2.21 2oqmB1 GLN 121 HG2 0.05 -0.02 -0.01 -0.04 2.40 2.38 2oqmB1 GLN 121 HG3 0.09 0.03 -0.21 -0.04 2.39 2.26 2oqmB1 GLN 121 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.92 2oqmB1 GLN 121 HE22 0.03 -0.02 -0.02 -0.04 7.69 7.65 2oqmB1 GLY 122 H 0.14 0.11 -0.20 -0.55 8.43 7.93 2oqmB1 GLY 122 HA2 0.10 -0.00 0.23 -0.51 4.01 3.83 2oqmB1 GLY 122 HA3 0.09 0.10 0.47 -0.51 4.01 4.16 2oqmB1 LYS 123 H 0.16 0.32 -0.63 -0.55 8.42 7.71 2oqmB1 LYS 123 HA 0.10 0.04 0.50 -0.75 4.32 4.20 2oqmB1 LYS 123 HB2 0.01 0.04 0.07 -0.04 1.87 1.95 2oqmB1 LYS 123 HB3 -0.08 -0.03 0.06 -0.04 1.79 1.70 2oqmB1 LYS 123 HG2 0.01 -0.04 -0.00 -0.04 1.46 1.38 2oqmB1 LYS 123 HG3 0.04 0.16 0.03 -0.04 1.46 1.65 2oqmB1 TYR 124 H -0.12 0.14 0.20 -0.55 8.29 7.95 2oqmB1 TYR 124 HA 0.33 0.30 1.03 -0.75 4.56 5.46 2oqmB1 TYR 124 HB2 0.10 -0.01 -0.10 -0.04 3.06 3.01 2oqmB1 TYR 124 HB3 0.09 0.05 -0.31 -0.04 2.98 2.77 2oqmB1 TYR 124 HD2 0.06 0.09 -0.21 -0.04 7.15 7.05 2oqmB1 TYR 124 HE2 0.03 -0.02 -0.07 -0.04 6.85 6.75 2oqmB1 LEU 125 H 0.39 0.63 0.37 -0.55 8.37 9.22 2oqmB1 LEU 125 HA 0.02 0.11 0.80 -0.75 4.35 4.53 2oqmB1 LEU 125 HB2 0.35 0.00 0.04 -0.04 1.64 1.99 2oqmB1 LEU 125 HB3 0.20 -0.05 0.06 -0.04 1.64 1.81 2oqmB1 LEU 125 HG -0.11 0.00 -0.18 -0.04 1.64 1.30 2oqmB1 LEU 125 HD13 0.19 -0.01 -0.13 -0.04 0.93 0.94 2oqmB1 LEU 125 HD23 -0.11 0.04 -0.01 -0.04 0.89 0.77 2oqmB1 THR 126 H 0.16 0.06 0.18 -0.55 8.28 8.13 2oqmB1 THR 126 HA 0.21 0.37 0.68 -0.75 4.39 4.89 2oqmB1 THR 126 HB 0.15 0.25 0.27 -0.04 4.32 4.95 2oqmB1 THR 126 HG23 0.15 0.02 0.08 -0.04 1.22 1.43 2oqmB1 GLY 127 H 0.15 0.49 0.07 -0.55 8.43 8.59 2oqmB1 GLY 127 HA2 0.24 -0.04 0.42 -0.51 4.01 4.12 2oqmB1 GLY 127 HA3 0.18 0.42 0.41 -0.51 4.01 4.50 2oqmB1 TYR 128 H 0.25 0.50 0.02 -0.55 8.29 8.51 2oqmB1 TYR 128 HA 0.00 0.07 0.52 -0.75 4.56 4.40 2oqmB1 TYR 128 HB2 -0.05 0.04 0.26 -0.04 3.06 3.27 2oqmB1 TYR 128 HB3 -0.01 -0.06 0.17 -0.04 2.98 3.04 2oqmB1 TYR 128 HD2 -0.32 -0.02 -0.05 -0.04 7.15 6.72 2oqmB1 TYR 128 HE2 -0.68 0.01 -0.01 -0.04 6.85 6.13 2oqmB1 GLU 129 H 0.25 0.12 -0.11 -0.55 8.60 8.30 2oqmB1 GLU 129 HA 0.08 0.06 0.51 -0.75 4.29 4.19 2oqmB1 GLU 129 HB2 0.16 0.06 0.15 -0.04 2.09 2.43 2oqmB1 GLU 129 HB3 0.10 0.03 0.02 -0.04 1.99 2.09 2oqmB1 GLU 129 HG2 0.12 0.04 0.07 -0.04 2.34 2.52 2oqmB1 GLU 129 HG3 0.19 -0.04 0.11 -0.04 2.34 2.55 2oqmB1 PHE 130 H 0.32 0.69 -0.15 -0.55 8.34 8.64 2oqmB1 PHE 130 HA 0.16 -0.01 0.42 -0.75 4.62 4.44 2oqmB1 PHE 130 HB2 0.17 0.01 -0.01 -0.04 3.15 3.28 2oqmB1 PHE 130 HB3 0.12 0.13 0.12 -0.04 3.06 3.40 2oqmB1 PHE 130 HD2 0.14 0.04 -0.05 -0.04 7.28 7.37 2oqmB1 PHE 130 HE2 -0.05 0.05 -0.01 -0.04 7.38 7.34 2oqmB1 PHE 130 HZ 0.07 0.02 -0.07 -0.04 7.32 7.29 2oqmB1 ALA 131 H 0.13 0.58 -0.23 -0.55 8.40 8.33 2oqmB1 ALA 131 HA -0.12 -0.03 0.37 -0.75 4.34 3.81 2oqmB1 ALA 131 HB3 -0.00 0.03 0.11 -0.04 1.41 1.51 2oqmB1 ILE 132 H -0.09 0.46 -0.11 -0.55 8.25 7.96 2oqmB1 ILE 132 HA -0.08 0.06 0.27 -0.75 4.18 3.68 2oqmB1 ILE 132 HB -0.14 0.04 0.18 -0.04 1.89 1.93 2oqmB1 ILE 132 HG12 -0.23 -0.02 0.02 -0.04 1.49 1.22 2oqmB1 ILE 132 HG13 -0.39 0.06 0.10 -0.04 1.21 0.94 2oqmB1 ILE 132 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.69 2oqmB1 ILE 132 HD13 -0.63 -0.02 -0.01 -0.04 0.88 0.17 2oqmB1 GLU 133 H -0.00 0.55 -0.06 -0.55 8.60 8.55 2oqmB1 GLU 133 HA -0.00 0.14 0.62 -0.75 4.29 4.30 2oqmB1 GLU 133 HB2 0.05 0.13 0.06 -0.04 2.09 2.29 2oqmB1 GLU 133 HB3 0.02 -0.04 0.07 -0.04 1.99 2.00 2oqmB1 GLU 133 HG2 -0.00 0.02 -0.08 -0.04 2.34 2.24 2oqmB1 GLU 133 HG3 0.01 -0.02 0.05 -0.04 2.34 2.33 2oqmB1 HIS 134 H -0.02 0.25 -0.20 -0.55 8.41 7.90 2oqmB1 HIS 134 HA -0.02 0.16 0.93 -0.75 4.63 4.95 2oqmB1 HIS 134 HB2 0.07 -0.05 -0.09 -0.04 3.26 3.16 2oqmB1 HIS 134 HB3 -0.34 0.09 0.22 -0.04 3.20 3.13 2oqmB1 HIS 134 HD2 0.17 0.01 -0.04 -0.04 6.97 7.07 2oqmB1 HIS 134 HE1 0.25 -0.02 -0.07 -0.04 7.75 7.86 2oqmB1 ALA 135 H -0.41 0.58 0.25 -0.55 8.40 8.28 2oqmB1 ALA 135 HA -0.07 0.01 0.37 -0.75 4.34 3.90 2oqmB1 ALA 135 HB3 -0.15 0.01 0.09 -0.04 1.41 1.32 2oqmB1 ILE 136 H 0.02 0.53 0.04 -0.55 8.25 8.29 2oqmB1 ILE 136 HA 0.21 0.02 0.52 -0.75 4.18 4.17 2oqmB1 ILE 136 HB 0.07 0.19 0.15 -0.04 1.89 2.26 2oqmB1 ILE 136 HG12 0.26 0.03 0.04 -0.04 1.49 1.77 2oqmB1 ILE 136 HG13 0.15 -0.06 0.06 -0.04 1.21 1.32 2oqmB1 ILE 136 HG23 0.28 -0.02 -0.13 -0.04 0.93 1.01 2oqmB1 ILE 136 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.68 2oqmB1 PRO 137 HA 0.14 0.02 0.53 -0.51 4.44 4.62 2oqmB1 PRO 137 HB2 -0.04 0.07 -0.14 -0.04 2.28 2.14 2oqmB1 PRO 137 HB3 0.02 -0.02 0.01 -0.04 2.02 1.98 2oqmB1 PRO 137 HG2 -0.01 0.18 -0.26 -0.04 2.03 1.90 2oqmB1 PRO 137 HG3 0.02 0.04 0.01 -0.04 2.03 2.07 2oqmB1 PRO 137 HD2 -0.02 -0.03 -0.69 -0.04 3.68 2.89 2oqmB1 PRO 137 HD3 0.03 0.27 -0.11 -0.04 3.65 3.81 2oqmB1 ASN 138 H -0.06 0.60 -0.28 -0.55 8.53 8.24 2oqmB1 ASN 138 HA -0.01 -0.03 0.55 -0.75 4.76 4.52 2oqmB1 ASN 138 HB2 -0.09 0.23 0.16 -0.04 2.88 3.14 2oqmB1 ASN 138 HB3 0.04 -0.07 -0.04 -0.04 2.79 2.67 2oqmB1 ASN 138 HD21 -0.59 -0.07 -0.02 -0.04 7.03 6.31 2oqmB1 ASN 138 HD22 -0.47 0.01 -0.12 -0.04 7.74 7.12 2oqmB1 LEU 139 H -0.12 0.53 -0.14 -0.55 8.37 8.10 2oqmB1 LEU 139 HA -0.16 -0.01 0.53 -0.75 4.35 3.97 2oqmB1 LEU 139 HB2 -0.68 0.07 0.15 -0.04 1.64 1.14 2oqmB1 LEU 139 HB3 -0.57 0.09 0.23 -0.04 1.64 1.34 2oqmB1 LEU 139 HG -1.61 0.01 0.04 -0.04 1.64 0.05 2oqmB1 LEU 139 HD13 -0.71 0.00 -0.15 -0.04 0.93 0.04 2oqmB1 LEU 139 HD23 -0.42 -0.03 0.11 -0.04 0.89 0.51 2oqmB1 TYR 140 H -0.06 0.53 -0.04 -0.55 8.29 8.18 2oqmB1 TYR 140 HA 0.05 0.03 0.42 -0.75 4.56 4.31 2oqmB1 TYR 140 HB2 0.05 0.09 0.07 -0.04 3.06 3.23 2oqmB1 TYR 140 HB3 0.10 -0.06 -0.02 -0.04 2.98 2.96 2oqmB1 TYR 140 HD2 0.04 0.04 -0.01 -0.04 7.15 7.18 2oqmB1 TYR 140 HE2 -0.05 0.02 -0.02 -0.04 6.85 6.77 2oqmB1 PHE 141 H 0.19 0.57 -0.22 -0.55 8.34 8.32 2oqmB1 PHE 141 HA -0.05 0.02 0.57 -0.75 4.62 4.40 2oqmB1 PHE 141 HB2 -0.11 0.12 0.13 -0.04 3.15 3.25 2oqmB1 PHE 141 HB3 -0.30 0.10 0.15 -0.04 3.06 2.97 2oqmB1 PHE 141 HD2 -0.74 0.02 -0.13 -0.04 7.28 6.39 2oqmB1 PHE 141 HE2 -0.11 -0.02 -0.04 -0.04 7.38 7.17 2oqmB1 PHE 141 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.17 2oqmB1 HIS 142 H 0.14 0.56 -0.08 -0.55 8.41 8.49 2oqmB1 HIS 142 HA 0.08 -0.01 0.55 -0.75 4.63 4.50 2oqmB1 HIS 142 HB2 0.05 0.13 0.18 -0.04 3.26 3.58 2oqmB1 HIS 142 HB3 0.07 0.07 0.13 -0.04 3.20 3.43 2oqmB1 HIS 142 HD2 0.07 0.27 0.05 -0.04 6.97 7.31 2oqmB1 HIS 142 HE1 0.25 -0.04 -0.02 -0.04 7.75 7.90 2oqmB1 ILE 143 H 0.08 0.61 -0.04 -0.55 8.25 8.34 2oqmB1 ILE 143 HA 0.09 -0.01 0.48 -0.75 4.18 3.99 2oqmB1 ILE 143 HB 0.08 0.09 0.12 -0.04 1.89 2.14 2oqmB1 ILE 143 HG12 0.02 -0.11 0.06 -0.04 1.49 1.41 2oqmB1 ILE 143 HG13 -0.04 0.14 0.13 -0.04 1.21 1.40 2oqmB1 ILE 143 HG23 0.12 -0.01 -0.11 -0.04 0.93 0.89 2oqmB1 ILE 143 HD13 -0.13 0.01 -0.00 -0.04 0.88 0.72 2oqmB1 THR 144 H 0.06 0.61 -0.23 -0.55 8.28 8.18 2oqmB1 THR 144 HA -0.06 -0.02 0.38 -0.75 4.39 3.94 2oqmB1 THR 144 HB -0.18 0.11 0.13 -0.04 4.32 4.34 2oqmB1 THR 144 HG23 -0.29 -0.04 -0.07 -0.04 1.22 0.79 2oqmB1 THR 145 H -0.19 0.56 -0.22 -0.55 8.28 7.89 2oqmB1 THR 145 HA -0.15 -0.00 0.49 -0.75 4.39 3.97 2oqmB1 THR 145 HB -0.09 0.06 0.14 -0.04 4.32 4.39 2oqmB1 THR 145 HG23 -0.04 -0.03 -0.06 -0.04 1.22 1.06 2oqmB1 ALA 146 H 0.04 0.62 -0.16 -0.55 8.40 8.34 2oqmB1 ALA 146 HA 0.04 -0.02 0.38 -0.75 4.34 3.99 2oqmB1 ALA 146 HB3 0.09 0.02 0.07 -0.04 1.41 1.55 2oqmB1 TYR 147 H 0.14 0.67 -0.08 -0.55 8.29 8.47 2oqmB1 TYR 147 HA -0.10 -0.06 0.43 -0.75 4.56 4.08 2oqmB1 TYR 147 HB2 0.02 0.02 0.07 -0.04 3.06 3.14 2oqmB1 TYR 147 HB3 -0.06 0.16 0.15 -0.04 2.98 3.19 2oqmB1 TYR 147 HD2 -0.03 0.05 -0.27 -0.04 7.15 6.85 2oqmB1 TYR 147 HE2 -0.04 0.04 -0.18 -0.04 6.85 6.63 2oqmB1 GLY 148 H 0.11 0.67 -0.21 -0.55 8.43 8.44 2oqmB1 GLY 148 HA2 0.07 -0.02 0.46 -0.51 4.01 4.01 2oqmB1 GLY 148 HA3 0.01 0.08 0.30 -0.51 4.01 3.89 2oqmB1 ILE 149 H -0.02 0.60 -0.13 -0.55 8.25 8.15 2oqmB1 ILE 149 HA 0.01 0.03 0.42 -0.75 4.18 3.88 2oqmB1 ILE 149 HB -0.01 0.12 0.13 -0.04 1.89 2.09 2oqmB1 ILE 149 HG12 0.00 -0.14 -0.17 -0.04 1.49 1.13 2oqmB1 ILE 149 HG13 -0.01 0.22 0.01 -0.04 1.21 1.39 2oqmB1 ILE 149 HG23 0.02 0.00 -0.26 -0.04 0.93 0.65 2oqmB1 ILE 149 HD13 0.05 0.04 -0.11 -0.04 0.88 0.82 2oqmB1 LEU 150 H -0.12 0.51 -0.15 -0.55 8.37 8.07 2oqmB1 LEU 150 HA -0.19 0.00 0.41 -0.75 4.35 3.82 2oqmB1 LEU 150 HB2 -0.30 0.14 0.14 -0.04 1.64 1.58 2oqmB1 LEU 150 HB3 -0.32 -0.09 -0.03 -0.04 1.64 1.15 2oqmB1 LEU 150 HG -0.21 0.11 -0.00 -0.04 1.64 1.50 2oqmB1 LEU 150 HD13 -0.64 -0.02 -0.15 -0.04 0.93 0.08 2oqmB1 LEU 150 HD23 -0.17 -0.03 -0.06 -0.04 0.89 0.59 2oqmB1 ARG 151 H -0.25 0.73 -0.04 -0.55 8.46 8.35 2oqmB1 ARG 151 HA -0.26 0.16 0.45 -0.75 4.34 3.94 2oqmB1 ARG 151 HB2 -0.48 0.02 0.11 -0.04 1.90 1.51 2oqmB1 ARG 151 HB3 -0.10 0.02 0.17 -0.04 1.80 1.84 2oqmB1 ARG 151 HG2 -0.01 -0.06 -0.04 -0.04 1.67 1.51 2oqmB1 ARG 151 HG3 -0.08 -0.01 -0.11 -0.04 1.67 1.44 2oqmB1 ARG 151 HD2 -0.18 0.08 0.13 -0.04 3.22 3.21 2oqmB1 ARG 151 HD3 -0.38 -0.06 0.03 -0.04 3.22 2.76 2oqmB1 HIS 152 H 0.03 0.71 -0.13 -0.55 8.41 8.47 2oqmB1 HIS 152 HA -0.06 -0.02 0.46 -0.75 4.63 4.25 2oqmB1 HIS 152 HB2 -0.05 0.02 0.14 -0.04 3.26 3.34 2oqmB1 HIS 152 HB3 -0.06 0.12 0.12 -0.04 3.20 3.33 2oqmB1 HIS 152 HD2 -0.02 0.03 -0.06 -0.04 6.97 6.87 2oqmB1 HIS 152 HE1 -0.01 -0.05 0.02 -0.04 7.75 7.67 2oqmB1 ASN 153 H -0.10 0.38 -0.34 -0.55 8.53 7.92 2oqmB1 ASN 153 HA -0.17 0.11 0.72 -0.75 4.76 4.66 2oqmB1 ASN 153 HB2 -0.15 0.09 0.16 -0.04 2.88 2.93 2oqmB1 ASN 153 HB3 -0.10 -0.10 0.10 -0.04 2.79 2.66 2oqmB1 ASN 153 HD21 0.10 -0.09 -0.01 -0.04 7.03 6.99 2oqmB1 ASN 153 HD22 0.01 0.54 0.08 -0.04 7.74 8.33 2oqmB1 GLY 154 H -0.24 0.39 -0.28 -0.55 8.43 7.76 2oqmB1 GLY 154 HA2 -0.11 0.05 0.19 -0.51 4.01 3.62 2oqmB1 GLY 154 HA3 -0.04 0.10 0.60 -0.51 4.01 4.16 2oqmB1 VAL 155 H -0.58 0.40 0.01 -0.55 8.24 7.52 2oqmB1 VAL 155 HA -0.55 0.00 0.42 -0.75 4.13 3.25 2oqmB1 VAL 155 HB -0.38 -0.04 -0.15 -0.04 2.12 1.51 2oqmB1 VAL 155 HG13 -0.20 -0.01 -0.30 -0.04 0.97 0.43 2oqmB1 VAL 155 HG23 -0.66 0.02 -0.01 -0.04 0.95 0.25 2oqmB1 GLU 156 H -0.05 0.11 0.11 -0.55 8.60 8.22 2oqmB1 GLU 156 HA -0.08 0.21 0.51 -0.75 4.29 4.16 2oqmB1 GLU 156 HB2 0.02 -0.05 0.19 -0.04 2.09 2.20 2oqmB1 GLU 156 HB3 -0.01 -0.05 0.15 -0.04 1.99 2.04 2oqmB1 GLU 156 HG2 -0.01 0.01 -0.01 -0.04 2.34 2.29 2oqmB1 GLU 156 HG3 0.01 0.18 -0.01 -0.04 2.34 2.49 2oqmB1 VAL 157 H -0.22 0.55 -0.21 -0.55 8.24 7.80 2oqmB1 VAL 157 HA -0.07 0.07 0.81 -0.75 4.13 4.18 2oqmB1 VAL 157 HB -0.25 -0.01 -0.00 -0.04 2.12 1.82 2oqmB1 VAL 157 HG13 -0.20 -0.02 -0.10 -0.04 0.97 0.61 2oqmB1 VAL 157 HG23 -0.73 0.05 -0.04 -0.04 0.95 0.19 2oqmB1 GLY 158 H 0.06 0.09 0.15 -0.55 8.43 8.19 2oqmB1 GLY 158 HA2 0.15 0.30 0.73 -0.51 4.01 4.68 2oqmB1 GLY 158 HA3 0.08 0.03 0.33 -0.51 4.01 3.94 2oqmB1 LYS 159 H 0.08 0.23 0.15 -0.55 8.42 8.33 2oqmB1 LYS 159 HA 0.02 0.11 0.30 -0.75 4.32 3.99 2oqmB1 LYS 159 HB2 -0.01 0.06 0.12 -0.04 1.87 2.00 2oqmB1 LYS 159 HB3 0.04 -0.00 0.12 -0.04 1.79 1.90 2oqmB1 LYS 159 HG2 0.01 0.04 -0.01 -0.04 1.46 1.46 2oqmB1 LYS 159 HG3 0.06 0.01 -0.14 -0.04 1.46 1.35 2oqmB1 LYS 159 HD2 0.07 0.05 -0.00 -0.04 1.69 1.77 2oqmB1 LYS 159 HD3 -0.05 -0.06 0.08 -0.04 1.68 1.61 2oqmB1 LYS 159 HE2 -0.24 0.04 -0.02 -0.04 2.99 2.73 2oqmB1 LYS 159 HE3 -0.19 -0.01 -0.00 -0.04 2.99 2.75 2oqmB1 LYS 160 H 0.08 0.06 -0.23 -0.55 8.42 7.78 2oqmB1 LYS 160 HA 0.07 0.15 0.38 -0.75 4.32 4.16 2oqmB1 LYS 160 HB2 0.06 -0.03 0.02 -0.04 1.87 1.88 2oqmB1 LYS 160 HB3 0.05 0.07 0.00 -0.04 1.79 1.87 2oqmB1 ASP 161 H 0.13 0.21 -0.30 -0.55 8.40 7.89 2oqmB1 ASP 161 HA 0.07 0.06 0.42 -0.75 4.63 4.43 2oqmB1 ASP 161 HB2 0.18 0.13 0.12 -0.04 2.71 3.09 2oqmB1 ASP 161 HB3 0.09 0.02 0.01 -0.04 2.70 2.78 2oqmB1 TYR 162 H 0.27 0.22 -0.18 -0.55 8.29 8.05 2oqmB1 TYR 162 HA 0.06 0.06 0.50 -0.75 4.56 4.42 2oqmB1 TYR 162 HB2 -0.19 -0.06 0.01 -0.04 3.06 2.78 2oqmB1 TYR 162 HB3 -0.11 0.06 0.15 -0.04 2.98 3.04 2oqmB1 TYR 162 HD2 -0.10 -0.01 -0.11 -0.04 7.15 6.89 2oqmB1 TYR 162 HE2 -0.05 -0.02 -0.09 -0.04 6.85 6.65 2oqmB1 LEU 163 H 0.13 0.46 0.01 -0.55 8.37 8.42 2oqmB1 LEU 163 HA -0.15 0.07 0.45 -0.75 4.35 3.97 2oqmB1 LEU 163 HB2 0.04 0.01 0.10 -0.04 1.64 1.75 2oqmB1 LEU 163 HB3 -0.01 0.02 0.00 -0.04 1.64 1.61 2oqmB1 LEU 163 HG 0.20 0.01 0.03 -0.04 1.64 1.84 2oqmB1 LEU 163 HD13 0.05 -0.03 -0.05 -0.04 0.93 0.85 2oqmB1 LEU 163 HD23 0.06 -0.00 -0.05 -0.04 0.89 0.85 2oqmB1 GLY 164 H 0.02 0.36 -0.14 -0.55 8.43 8.13 2oqmB1 GLY 164 HA2 0.01 -0.03 0.31 -0.51 4.01 3.79 2oqmB1 GLY 164 HA3 -0.02 0.13 0.58 -0.51 4.01 4.19 2oqmB1 ALA 165 H -0.01 0.08 0.08 -0.55 8.40 8.00 2oqmB1 ALA 165 HA -0.03 0.09 0.32 -0.75 4.34 3.97 2oqmB1 ALA 165 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2oqmB1 PRO 167 HA -0.07 -0.04 0.14 -0.51 4.44 3.97 2oqmB1 PRO 167 HB2 -0.03 -0.03 0.13 -0.04 2.28 2.31 2oqmB1 PRO 167 HB3 -0.05 0.00 0.06 -0.04 2.02 1.99 2oqmB1 PRO 167 HG2 -0.07 -0.04 0.03 -0.04 2.03 1.91 2oqmB1 PRO 167 HG3 -0.06 0.01 0.08 -0.04 2.03 2.02 2oqmB1 PRO 167 HD2 -0.18 -0.03 -0.14 -0.04 3.68 3.29 2oqmB1 PRO 167 HD3 -0.12 0.12 0.44 -0.04 3.65 4.04 2oqmB1 TYR 168 H -0.15 0.06 0.13 -0.55 8.29 7.78 2oqmB1 TYR 168 HA 0.00 0.04 0.32 -0.75 4.56 4.17 2oqmB1 TYR 168 HB2 0.01 -0.04 0.09 -0.04 3.06 3.07 2oqmB1 TYR 168 HB3 0.00 0.06 -0.03 -0.04 2.98 2.97 2oqmB1 TYR 168 HD2 0.00 0.00 0.03 -0.04 7.15 7.15 2oqmB1 TYR 168 HE2 0.01 -0.01 0.00 -0.04 6.85 6.81 2oqmB1 LYS 169 H 0.14 0.17 0.23 -0.55 8.42 8.40 2oqmB1 LYS 169 HA 0.06 0.15 0.82 -0.75 4.32 4.59 2oqmB1 LYS 169 HB2 0.05 -0.04 0.04 -0.04 1.87 1.87 2oqmB1 LYS 169 HB3 0.03 0.04 0.05 -0.04 1.79 1.87 2oqmB1 LYS 169 HG2 0.03 -0.02 -0.03 -0.04 1.46 1.40 2oqmB1 LYS 169 HG3 0.04 0.17 -0.37 -0.04 1.46 1.26 2oqmB1 LYS 169 HD2 0.02 -0.05 -0.02 -0.04 1.69 1.61 2oqmB1 LYS 169 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 2oqmB1 LYS 169 HE2 0.04 -0.06 0.00 -0.04 2.99 2.93 2oqmB1 LYS 169 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.90 2oqmB1 ALA 170 H 0.03 0.16 0.14 -0.55 8.40 8.18 2oqmB1 ALA 170 HA 0.01 0.18 0.82 -0.75 4.34 4.59 2oqmB1 ALA 170 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 2oqmB1 PRO 171 HA 0.01 0.02 0.47 -0.51 4.44 4.42 2oqmB1 PRO 171 HB2 0.00 0.01 -0.00 -0.04 2.28 2.25 2oqmB1 PRO 171 HB3 0.01 -0.00 0.09 -0.04 2.02 2.08 2oqmB1 PRO 171 HG2 -0.00 0.04 0.09 -0.04 2.03 2.12 2oqmB1 PRO 171 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2oqmB1 PRO 171 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 2oqmB1 PRO 171 HD3 0.00 0.22 0.26 -0.04 3.65 4.09 2oqmB1 ILE 172 H 0.01 0.07 0.18 -0.55 8.25 7.96 2oqmB1 ILE 172 HA 0.01 0.30 0.98 -0.75 4.18 4.71 2oqmB1 ILE 172 HB 0.01 0.00 0.16 -0.04 1.89 2.02 2oqmB1 ILE 172 HG12 0.01 -0.08 0.02 -0.04 1.49 1.39 2oqmB1 ILE 172 HG13 0.01 0.00 -0.11 -0.04 1.21 1.07 2oqmB1 ILE 172 HG23 0.01 0.05 -0.10 -0.04 0.93 0.85 2oqmB1 ILE 172 HD13 0.01 0.01 -0.00 -0.04 0.88 0.86 2oqmB1 LEU 173 H 0.01 -0.01 -0.02 -0.55 8.37 7.79 2oqmB1 LEU 173 HA 0.00 0.23 0.44 -0.75 4.35 4.26 2oqmB1 LEU 173 HB2 0.00 0.08 -0.16 -0.04 1.64 1.53 2oqmB1 LEU 173 HB3 0.00 -0.02 0.02 -0.04 1.64 1.60 2oqmB1 LEU 173 HG 0.00 -0.01 0.03 -0.04 1.64 1.62 2oqmB1 LEU 173 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 2oqmB1 LEU 173 HD23 0.00 0.01 0.00 -0.04 0.89 0.86