============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 6 1.000 6.496 -1.392 -14.749 -99.200 -91.000 PHE 19 1.000 0.469 -11.071 -19.063 -99.200 -91.000 PHE 27 1.000 6.221 -12.370 -20.193 -99.200 -91.000 TYR 53 0.840 22.456 -2.772 -14.761 -99.200 -91.000 PHE 55 1.000 15.086 -6.195 -15.874 -99.200 -91.000 HIS 60 0.900 9.052 -11.575 -9.389 -99.200 -91.000 PHE 70 1.000 17.599 0.180 -13.157 -99.200 -91.000 TRP 118 1.040 -7.480 -3.092 4.248 -99.200 -91.000 TRP6 118 1.020 -7.838 -5.247 5.119 -99.200 -91.000 TYR 122 0.840 -9.892 -1.996 -5.137 -99.200 -91.000 TYR 123 0.840 -4.925 0.415 -9.542 -99.200 -91.000 TYR 127 0.840 1.776 -11.211 0.523 -99.200 -91.000 TYR 128 0.840 -4.047 -5.263 1.648 -99.200 -91.000 TYR 132 0.840 -5.730 -13.926 14.538 -99.200 -91.000 PHE 144 1.000 -6.626 -13.645 8.371 -99.200 -91.000 TYR 148 0.840 -5.258 -7.028 -6.715 -99.200 -91.000 TYR 164 0.840 -7.424 -11.844 20.886 -99.200 -91.000 TYR 169 0.840 2.943 -6.753 9.351 -99.200 -91.000 TYR 171 0.840 4.431 -8.524 3.566 -99.200 -91.000 TYR 174 0.840 6.653 -13.865 -6.350 -99.200 -91.000 TYR 175 0.840 10.580 -10.979 -3.730 -99.200 -91.000 HIS 178 0.900 8.321 -2.092 0.381 -99.200 -91.000 HIS 179 0.900 6.435 -4.626 6.426 -99.200 -91.000 TYR 180 0.840 3.560 -0.115 0.005 -99.200 -91.000 TYR 187 0.840 -13.152 -4.534 19.179 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qbwA1 SER 1 HA -0.55 -0.08 0.20 -0.75 4.49 3.31 2qbwA1 SER 1 HB2 0.07 0.07 -0.06 -0.04 3.95 4.00 2qbwA1 SER 1 HB3 0.02 -0.04 0.03 -0.04 3.93 3.90 2qbwA1 PRO 2 HA -0.09 -0.04 0.46 -0.51 4.44 4.25 2qbwA1 PRO 2 HB2 0.07 0.04 0.07 -0.04 2.28 2.42 2qbwA1 PRO 2 HB3 -0.03 -0.11 0.11 -0.04 2.02 1.94 2qbwA1 PRO 2 HG2 0.09 0.12 0.12 -0.04 2.03 2.32 2qbwA1 PRO 2 HG3 -0.07 -0.00 0.10 -0.04 2.03 2.01 2qbwA1 PRO 2 HD2 0.00 0.13 0.18 -0.04 3.68 3.95 2qbwA1 PRO 2 HD3 -0.31 0.12 0.13 -0.04 3.65 3.54 2qbwA1 GLU 3 H -0.05 0.03 0.22 -0.55 8.60 8.25 2qbwA1 GLU 3 HA 0.01 0.22 0.37 -0.75 4.29 4.13 2qbwA1 GLU 3 HB2 0.01 -0.13 0.12 -0.04 2.09 2.05 2qbwA1 GLU 3 HB3 0.01 0.24 0.21 -0.04 1.99 2.41 2qbwA1 GLU 3 HG2 -0.01 0.26 -0.49 -0.04 2.34 2.06 2qbwA1 GLU 3 HG3 -0.02 0.01 -0.07 -0.04 2.34 2.21 2qbwA1 LEU 4 H -0.08 0.04 0.18 -0.55 8.37 7.96 2qbwA1 LEU 4 HA 0.05 0.23 0.77 -0.75 4.35 4.65 2qbwA1 LEU 4 HB2 -0.34 -0.02 0.02 -0.04 1.64 1.25 2qbwA1 LEU 4 HB3 0.13 -0.00 -0.06 -0.04 1.64 1.67 2qbwA1 LEU 4 HG -0.01 -0.00 -0.11 -0.04 1.64 1.48 2qbwA1 LEU 4 HD13 0.02 0.02 -0.09 -0.04 0.93 0.84 2qbwA1 LEU 4 HD23 0.12 0.02 -0.15 -0.04 0.89 0.84 2qbwA1 GLY 5 H -0.04 0.06 -0.01 -0.55 8.43 7.90 2qbwA1 GLY 5 HA2 0.04 0.07 0.23 -0.51 4.01 3.84 2qbwA1 GLY 5 HA3 0.08 0.05 0.27 -0.51 4.01 3.90 2qbwA1 PHE 6 H -0.19 0.19 0.02 -0.55 8.34 7.80 2qbwA1 PHE 6 HA 0.06 0.14 0.57 -0.75 4.62 4.64 2qbwA1 PHE 6 HB2 0.06 0.11 0.16 -0.04 3.15 3.44 2qbwA1 PHE 6 HB3 0.03 0.06 -0.07 -0.04 3.06 3.04 2qbwA1 PHE 6 HD2 0.05 0.14 -0.35 -0.04 7.28 7.08 2qbwA1 PHE 6 HE2 0.04 0.01 -0.20 -0.04 7.38 7.19 2qbwA1 PHE 6 HZ 0.02 0.01 -0.15 -0.04 7.32 7.16 2qbwA1 SER 7 H 0.27 0.57 0.35 -0.55 8.46 9.11 2qbwA1 SER 7 HA 0.06 0.22 0.99 -0.75 4.49 5.00 2qbwA1 SER 7 HB2 0.15 0.10 0.12 -0.04 3.95 4.28 2qbwA1 SER 7 HB3 0.11 0.03 0.04 -0.04 3.93 4.06 2qbwA1 ILE 8 H 0.19 0.23 0.22 -0.55 8.25 8.33 2qbwA1 ILE 8 HA 0.32 0.35 1.13 -0.75 4.18 5.23 2qbwA1 ILE 8 HB 0.24 0.06 -0.05 -0.04 1.89 2.10 2qbwA1 ILE 8 HG12 0.06 -0.03 -0.00 -0.04 1.49 1.48 2qbwA1 ILE 8 HG13 0.10 -0.01 -0.09 -0.04 1.21 1.16 2qbwA1 ILE 8 HG23 0.34 -0.01 -0.33 -0.04 0.93 0.89 2qbwA1 ILE 8 HD13 -0.02 0.00 -0.17 -0.04 0.88 0.66 2qbwA1 SER 9 H 0.36 0.57 0.35 -0.55 8.46 9.20 2qbwA1 SER 9 HA 0.44 0.11 0.80 -0.75 4.49 5.09 2qbwA1 SER 9 HB2 0.16 0.19 0.24 -0.04 3.95 4.50 2qbwA1 SER 9 HB3 0.22 -0.01 0.02 -0.04 3.93 4.11 2qbwA1 GLY 10 H 0.29 0.11 0.19 -0.55 8.43 8.47 2qbwA1 GLY 10 HA2 0.22 -0.05 0.26 -0.51 4.01 3.93 2qbwA1 GLY 10 HA3 0.35 0.42 0.78 -0.51 4.01 5.04 2qbwA1 GLY 11 H 0.19 0.44 -0.07 -0.55 8.43 8.44 2qbwA1 GLY 11 HA2 0.09 0.18 0.36 -0.51 4.01 4.12 2qbwA1 GLY 11 HA3 0.13 -0.03 0.76 -0.51 4.01 4.36 2qbwA1 VAL 12 H 0.04 0.57 0.17 -0.55 8.24 8.47 2qbwA1 VAL 12 HA 0.04 0.01 0.54 -0.75 4.13 3.97 2qbwA1 VAL 12 HB 0.01 -0.01 -0.07 -0.04 2.12 2.01 2qbwA1 VAL 12 HG13 0.01 0.00 -0.08 -0.04 0.97 0.87 2qbwA1 VAL 12 HG23 0.03 0.04 -0.05 -0.04 0.95 0.92 2qbwA1 GLY 13 H 0.03 0.16 0.25 -0.55 8.43 8.32 2qbwA1 GLY 13 HA2 0.02 0.04 0.39 -0.51 4.01 3.95 2qbwA1 GLY 13 HA3 0.01 0.05 0.52 -0.51 4.01 4.08 2qbwA1 GLY 14 H 0.06 0.45 -0.37 -0.55 8.43 8.03 2qbwA1 GLY 14 HA2 0.10 0.07 0.51 -0.51 4.01 4.17 2qbwA1 GLY 14 HA3 0.12 0.03 0.19 -0.51 4.01 3.83 2qbwA1 ARG 15 H -0.05 0.10 0.15 -0.55 8.46 8.10 2qbwA1 ARG 15 HA -0.10 0.20 0.65 -0.75 4.34 4.34 2qbwA1 ARG 15 HB2 -0.51 -0.04 0.14 -0.04 1.90 1.46 2qbwA1 ARG 15 HB3 -0.28 0.04 0.17 -0.04 1.80 1.69 2qbwA1 ARG 15 HG2 -0.21 0.07 -0.01 -0.04 1.67 1.47 2qbwA1 ARG 15 HG3 -0.39 -0.08 -0.00 -0.04 1.67 1.16 2qbwA1 ARG 15 HD2 -1.44 -0.05 0.02 -0.04 3.22 1.71 2qbwA1 ARG 15 HD3 -0.42 0.03 0.03 -0.04 3.22 2.82 2qbwA1 GLY 16 H 0.03 -0.05 -0.30 -0.55 8.43 7.56 2qbwA1 GLY 16 HA2 0.03 0.07 0.31 -0.51 4.01 3.91 2qbwA1 GLY 16 HA3 -0.02 0.19 0.49 -0.51 4.01 4.16 2qbwA1 ASN 17 H -0.05 0.32 0.18 -0.55 8.53 8.44 2qbwA1 ASN 17 HA -0.06 0.19 0.73 -0.75 4.76 4.87 2qbwA1 ASN 17 HB2 -0.01 0.02 0.02 -0.04 2.88 2.87 2qbwA1 ASN 17 HB3 0.13 0.04 -0.34 -0.04 2.79 2.57 2qbwA1 ASN 17 HD21 -0.18 0.23 0.12 -0.04 7.03 7.15 2qbwA1 ASN 17 HD22 0.05 -0.02 -0.01 -0.04 7.74 7.72 2qbwA1 PRO 18 HA -0.27 0.17 0.49 -0.51 4.44 4.32 2qbwA1 PRO 18 HB2 -0.48 0.06 0.11 -0.04 2.28 1.93 2qbwA1 PRO 18 HB3 -0.28 0.03 0.07 -0.04 2.02 1.80 2qbwA1 PRO 18 HG2 -1.75 0.06 -0.01 -0.04 2.03 0.29 2qbwA1 PRO 18 HG3 -0.39 0.05 0.04 -0.04 2.03 1.68 2qbwA1 PRO 18 HD2 -0.33 0.08 0.15 -0.04 3.68 3.54 2qbwA1 PRO 18 HD3 -0.19 0.16 0.14 -0.04 3.65 3.72 2qbwA1 PHE 19 H -0.41 -0.03 -0.45 -0.55 8.34 6.89 2qbwA1 PHE 19 HA -0.09 0.23 0.79 -0.75 4.62 4.80 2qbwA1 PHE 19 HB2 -0.54 -0.02 0.02 -0.04 3.15 2.57 2qbwA1 PHE 19 HB3 -0.11 0.05 0.02 -0.04 3.06 2.97 2qbwA1 PHE 19 HD2 -0.18 0.02 -0.08 -0.04 7.28 7.00 2qbwA1 PHE 19 HE2 0.07 0.03 -0.11 -0.04 7.38 7.33 2qbwA1 PHE 19 HZ 0.07 0.10 0.14 -0.04 7.32 7.59 2qbwA1 ARG 20 H -0.23 0.10 -0.11 -0.55 8.46 7.67 2qbwA1 ARG 20 HA -0.02 0.24 0.85 -0.75 4.34 4.66 2qbwA1 ARG 20 HB2 -0.11 -0.03 0.10 -0.04 1.90 1.83 2qbwA1 ARG 20 HB3 0.04 -0.03 -0.03 -0.04 1.80 1.74 2qbwA1 ARG 20 HG2 -0.06 -0.10 -0.36 -0.04 1.67 1.11 2qbwA1 ARG 20 HG3 0.18 -0.00 -0.09 -0.04 1.67 1.73 2qbwA1 ARG 20 HD2 0.07 -0.05 -0.04 -0.04 3.22 3.16 2qbwA1 ARG 20 HD3 0.05 0.29 -0.12 -0.04 3.22 3.39 2qbwA1 PRO 21 HA -0.04 0.12 0.25 -0.51 4.44 4.26 2qbwA1 PRO 21 HB2 -0.01 0.03 0.02 -0.04 2.28 2.28 2qbwA1 PRO 21 HB3 -0.03 0.07 0.08 -0.04 2.02 2.10 2qbwA1 PRO 21 HG2 0.00 -0.04 0.10 -0.04 2.03 2.05 2qbwA1 PRO 21 HG3 -0.01 0.08 0.07 -0.04 2.03 2.12 2qbwA1 PRO 21 HD2 -0.00 0.10 0.19 -0.04 3.68 3.93 2qbwA1 PRO 21 HD3 -0.03 0.24 0.07 -0.04 3.65 3.89 2qbwA1 ASP 22 H 0.02 0.10 -0.19 -0.55 8.40 7.78 2qbwA1 ASP 22 HA 0.02 0.19 0.46 -0.75 4.63 4.55 2qbwA1 ASP 22 HB2 0.03 0.00 0.02 -0.04 2.71 2.72 2qbwA1 ASP 22 HB3 0.03 0.01 0.14 -0.04 2.70 2.84 2qbwA1 ASP 23 H 0.06 0.50 -0.39 -0.55 8.40 8.02 2qbwA1 ASP 23 HA 0.11 0.13 0.90 -0.75 4.63 5.02 2qbwA1 ASP 23 HB2 0.16 -0.01 -0.07 -0.04 2.71 2.75 2qbwA1 ASP 23 HB3 0.25 0.10 0.09 -0.04 2.70 3.10 2qbwA1 ASP 24 H 0.11 0.16 0.08 -0.55 8.40 8.21 2qbwA1 ASP 24 HA 0.14 0.26 0.85 -0.75 4.63 5.13 2qbwA1 ASP 24 HB2 0.08 -0.02 -0.05 -0.04 2.71 2.68 2qbwA1 ASP 24 HB3 0.07 0.06 0.01 -0.04 2.70 2.80 2qbwA1 GLY 25 H 0.25 0.02 -0.41 -0.55 8.43 7.75 2qbwA1 GLY 25 HA2 0.07 0.09 0.46 -0.51 4.01 4.13 2qbwA1 GLY 25 HA3 -0.00 0.05 0.26 -0.51 4.01 3.81 2qbwA1 ILE 26 H -0.03 0.25 0.18 -0.55 8.25 8.10 2qbwA1 ILE 26 HA 0.21 0.27 0.66 -0.75 4.18 4.57 2qbwA1 ILE 26 HB 0.19 0.07 0.20 -0.04 1.89 2.31 2qbwA1 ILE 26 HG12 0.07 0.00 -0.04 -0.04 1.49 1.48 2qbwA1 ILE 26 HG13 0.07 -0.02 -0.06 -0.04 1.21 1.16 2qbwA1 ILE 26 HG23 0.24 -0.01 -0.19 -0.04 0.93 0.92 2qbwA1 ILE 26 HD13 0.05 -0.01 -0.41 -0.04 0.88 0.47 2qbwA1 PHE 27 H 0.41 0.70 0.32 -0.55 8.34 9.22 2qbwA1 PHE 27 HA 0.07 0.27 1.04 -0.75 4.62 5.25 2qbwA1 PHE 27 HB2 0.32 -0.08 0.00 -0.04 3.15 3.35 2qbwA1 PHE 27 HB3 0.13 0.09 -0.14 -0.04 3.06 3.10 2qbwA1 PHE 27 HD2 0.04 0.16 -0.31 -0.04 7.28 7.13 2qbwA1 PHE 27 HE2 0.07 0.03 -0.16 -0.04 7.38 7.28 2qbwA1 PHE 27 HZ 0.08 -0.06 -0.09 -0.04 7.32 7.21 2qbwA1 VAL 28 H 0.05 0.66 0.26 -0.55 8.24 8.65 2qbwA1 VAL 28 HA 0.25 0.15 0.64 -0.75 4.13 4.42 2qbwA1 VAL 28 HB -0.08 0.01 0.15 -0.04 2.12 2.16 2qbwA1 VAL 28 HG13 -0.06 -0.02 -0.37 -0.04 0.97 0.49 2qbwA1 VAL 28 HG23 -0.25 0.01 -0.04 -0.04 0.95 0.63 2qbwA1 THR 29 H 0.29 0.63 0.32 -0.55 8.28 8.97 2qbwA1 THR 29 HA 0.51 0.11 0.90 -0.75 4.39 5.16 2qbwA1 THR 29 HB 0.25 -0.07 -0.06 -0.04 4.32 4.40 2qbwA1 THR 29 HG23 0.17 0.00 -0.09 -0.04 1.22 1.26 2qbwA1 ARG 30 H 0.21 0.08 0.22 -0.55 8.46 8.42 2qbwA1 ARG 30 HA 0.16 0.25 0.87 -0.75 4.34 4.87 2qbwA1 ARG 30 HB2 0.12 -0.09 0.05 -0.04 1.90 1.95 2qbwA1 ARG 30 HB3 0.16 0.09 0.02 -0.04 1.80 2.03 2qbwA1 ARG 30 HG2 0.12 0.10 -0.03 -0.04 1.67 1.82 2qbwA1 ARG 30 HG3 0.12 -0.12 -0.27 -0.04 1.67 1.35 2qbwA1 ARG 30 HD2 -0.03 0.01 -0.02 -0.04 3.22 3.14 2qbwA1 ARG 30 HD3 -0.14 -0.02 -0.02 -0.04 3.22 3.01 2qbwA1 VAL 31 H 0.13 0.30 0.11 -0.55 8.24 8.23 2qbwA1 VAL 31 HA 0.16 0.15 1.00 -0.75 4.13 4.69 2qbwA1 VAL 31 HB 0.05 0.01 0.02 -0.04 2.12 2.16 2qbwA1 VAL 31 HG13 0.03 0.07 -0.27 -0.04 0.97 0.76 2qbwA1 VAL 31 HG23 0.03 0.01 -0.43 -0.04 0.95 0.53 2qbwA1 GLN 32 H 0.05 0.55 0.16 -0.55 8.47 8.68 2qbwA1 GLN 32 HA -0.59 0.10 0.52 -0.75 4.36 3.64 2qbwA1 GLN 32 HB2 -0.06 -0.10 0.02 -0.04 2.15 1.97 2qbwA1 GLN 32 HB3 -0.05 -0.04 0.16 -0.04 2.02 2.05 2qbwA1 GLN 32 HG2 -0.21 0.20 -0.30 -0.04 2.40 2.05 2qbwA1 GLN 32 HG3 -0.60 -0.00 -0.03 -0.04 2.39 1.72 2qbwA1 GLN 32 HE21 0.04 0.03 -0.08 -0.04 6.97 6.92 2qbwA1 GLN 32 HE22 0.02 0.00 -0.07 -0.04 7.69 7.60 2qbwA1 PRO 33 HA -0.06 0.04 0.48 -0.51 4.44 4.39 2qbwA1 PRO 33 HB2 -0.07 0.02 0.03 -0.04 2.28 2.22 2qbwA1 PRO 33 HB3 -0.02 0.03 0.11 -0.04 2.02 2.09 2qbwA1 PRO 33 HG2 0.01 0.02 0.10 -0.04 2.03 2.11 2qbwA1 PRO 33 HG3 -0.02 0.09 0.12 -0.04 2.03 2.18 2qbwA1 PRO 33 HD2 -0.94 0.05 0.19 -0.04 3.68 2.94 2qbwA1 PRO 33 HD3 -0.56 0.22 0.33 -0.04 3.65 3.60 2qbwA1 GLU 34 H -0.03 0.12 0.18 -0.55 8.60 8.33 2qbwA1 GLU 34 HA -0.01 0.01 0.34 -0.75 4.29 3.87 2qbwA1 GLU 34 HB2 -0.02 0.13 -0.23 -0.04 2.09 1.92 2qbwA1 GLU 34 HB3 -0.01 0.00 0.20 -0.04 1.99 2.14 2qbwA1 GLU 34 HG2 -0.01 -0.04 0.04 -0.04 2.34 2.29 2qbwA1 GLU 34 HG3 0.00 -0.00 -0.04 -0.04 2.34 2.26 2qbwA1 GLY 35 H -0.04 0.33 -0.53 -0.55 8.43 7.64 2qbwA1 GLY 35 HA2 -0.00 0.16 0.64 -0.51 4.01 4.30 2qbwA1 GLY 35 HA3 -0.01 0.01 0.27 -0.51 4.01 3.77 2qbwA1 PRO 36 HA 0.02 0.08 0.36 -0.51 4.44 4.39 2qbwA1 PRO 36 HB2 0.08 0.10 -0.00 -0.04 2.28 2.41 2qbwA1 PRO 36 HB3 0.04 0.24 0.14 -0.04 2.02 2.40 2qbwA1 PRO 36 HG2 0.04 0.07 0.03 -0.04 2.03 2.12 2qbwA1 PRO 36 HG3 0.03 0.05 0.11 -0.04 2.03 2.17 2qbwA1 PRO 36 HD2 0.05 0.05 -0.08 -0.04 3.68 3.66 2qbwA1 PRO 36 HD3 0.02 0.13 0.15 -0.04 3.65 3.92 2qbwA1 ALA 37 H 0.08 0.18 -0.24 -0.55 8.40 7.87 2qbwA1 ALA 37 HA 0.01 0.15 0.73 -0.75 4.34 4.47 2qbwA1 ALA 37 HB3 0.08 0.02 -0.03 -0.04 1.41 1.45 2qbwA1 SER 38 H 0.01 0.52 -0.31 -0.55 8.46 8.13 2qbwA1 SER 38 HA -0.01 0.09 0.01 -0.75 4.49 3.83 2qbwA1 SER 38 HB2 -0.01 -0.08 0.11 -0.04 3.95 3.93 2qbwA1 SER 38 HB3 -0.02 0.09 0.14 -0.04 3.93 4.10 2qbwA1 LYS 39 H -0.01 0.13 -0.24 -0.55 8.42 7.75 2qbwA1 LYS 39 HA -0.01 0.21 0.79 -0.75 4.32 4.56 2qbwA1 LYS 39 HB2 -0.01 0.02 0.01 -0.04 1.87 1.85 2qbwA1 LYS 39 HB3 -0.01 0.00 0.09 -0.04 1.79 1.82 2qbwA1 LYS 39 HG2 -0.01 -0.07 -0.17 -0.04 1.46 1.17 2qbwA1 LYS 39 HG3 -0.01 0.01 -0.02 -0.04 1.46 1.41 2qbwA1 LYS 39 HD2 -0.00 -0.02 -0.02 -0.04 1.69 1.61 2qbwA1 LYS 39 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.64 2qbwA1 LYS 39 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 2qbwA1 LYS 39 HE3 -0.01 0.03 0.09 -0.04 2.99 3.06 2qbwA1 LEU 40 H -0.03 0.35 -0.24 -0.55 8.37 7.89 2qbwA1 LEU 40 HA -0.04 0.17 0.64 -0.75 4.35 4.36 2qbwA1 LEU 40 HB2 -0.05 0.03 0.02 -0.04 1.64 1.60 2qbwA1 LEU 40 HB3 -0.06 -0.07 -0.09 -0.04 1.64 1.39 2qbwA1 LEU 40 HG -0.02 -0.11 -0.22 -0.04 1.64 1.24 2qbwA1 LEU 40 HD13 -0.02 0.01 0.01 -0.04 0.93 0.90 2qbwA1 LEU 40 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.79 2qbwA1 LEU 41 H -0.08 0.50 0.13 -0.55 8.37 8.38 2qbwA1 LEU 41 HA -0.12 0.13 0.82 -0.75 4.35 4.42 2qbwA1 LEU 41 HB2 -0.22 0.04 -0.05 -0.04 1.64 1.37 2qbwA1 LEU 41 HB3 -0.28 -0.02 -0.11 -0.04 1.64 1.19 2qbwA1 LEU 41 HG -0.20 -0.04 -0.23 -0.04 1.64 1.13 2qbwA1 LEU 41 HD13 -0.78 -0.01 -0.14 -0.04 0.93 -0.04 2qbwA1 LEU 41 HD23 -0.20 0.03 -0.14 -0.04 0.89 0.53 2qbwA1 GLN 42 H -0.11 0.17 0.10 -0.55 8.47 8.09 2qbwA1 GLN 42 HA -0.04 0.22 0.76 -0.75 4.36 4.55 2qbwA1 GLN 42 HB2 -0.03 0.06 0.05 -0.04 2.15 2.19 2qbwA1 GLN 42 HB3 -0.04 0.05 -0.24 -0.04 2.02 1.75 2qbwA1 GLN 42 HG2 -0.07 -0.12 -0.07 -0.04 2.40 2.10 2qbwA1 GLN 42 HG3 -0.07 0.18 -0.25 -0.04 2.39 2.21 2qbwA1 GLN 42 HE21 -0.02 -0.00 -0.04 -0.04 6.97 6.87 2qbwA1 GLN 42 HE22 -0.04 0.02 -0.06 -0.04 7.69 7.57 2qbwA1 PRO 43 HA -0.05 0.11 0.37 -0.51 4.44 4.36 2qbwA1 PRO 43 HB2 0.09 -0.02 0.07 -0.04 2.28 2.37 2qbwA1 PRO 43 HB3 0.27 0.16 0.14 -0.04 2.02 2.54 2qbwA1 PRO 43 HG2 0.10 0.01 0.10 -0.04 2.03 2.20 2qbwA1 PRO 43 HG3 0.12 0.06 0.02 -0.04 2.03 2.19 2qbwA1 PRO 43 HD2 0.02 0.11 0.17 -0.04 3.68 3.94 2qbwA1 PRO 43 HD3 0.03 0.11 0.07 -0.04 3.65 3.82 2qbwA1 GLY 44 H -0.66 0.73 0.30 -0.55 8.43 8.26 2qbwA1 GLY 44 HA2 -1.59 -0.07 0.32 -0.51 4.01 2.17 2qbwA1 GLY 44 HA3 -0.66 0.13 0.62 -0.51 4.01 3.58 2qbwA1 ASP 45 H -0.17 0.43 -0.12 -0.55 8.40 8.00 2qbwA1 ASP 45 HA -0.08 0.16 0.60 -0.75 4.63 4.55 2qbwA1 ASP 45 HB2 -0.13 -0.03 0.16 -0.04 2.71 2.67 2qbwA1 ASP 45 HB3 -0.12 -0.05 -0.07 -0.04 2.70 2.42 2qbwA1 LYS 46 H -0.11 0.58 0.42 -0.55 8.42 8.76 2qbwA1 LYS 46 HA -0.61 0.24 0.91 -0.75 4.32 4.11 2qbwA1 LYS 46 HB2 -0.45 0.05 0.10 -0.04 1.87 1.53 2qbwA1 LYS 46 HB3 -0.18 -0.09 0.25 -0.04 1.79 1.73 2qbwA1 LYS 46 HG2 -0.25 -0.01 -0.34 -0.04 1.46 0.83 2qbwA1 LYS 46 HG3 -0.79 0.07 -0.05 -0.04 1.46 0.65 2qbwA1 LYS 46 HD2 -0.14 0.00 -0.05 -0.04 1.69 1.46 2qbwA1 LYS 46 HD3 -0.09 -0.01 -0.03 -0.04 1.68 1.51 2qbwA1 LYS 46 HE2 -0.07 0.03 -0.07 -0.04 2.99 2.84 2qbwA1 LYS 46 HE3 -0.10 -0.12 -0.01 -0.04 2.99 2.72 2qbwA1 ILE 47 H -0.17 0.60 0.28 -0.55 8.25 8.42 2qbwA1 ILE 47 HA -0.13 0.12 0.67 -0.75 4.18 4.09 2qbwA1 ILE 47 HB 0.06 -0.03 0.09 -0.04 1.89 1.97 2qbwA1 ILE 47 HG12 -0.10 0.01 -0.13 -0.04 1.49 1.22 2qbwA1 ILE 47 HG13 -0.04 0.01 -0.10 -0.04 1.21 1.04 2qbwA1 ILE 47 HG23 -0.42 -0.01 -0.18 -0.04 0.93 0.28 2qbwA1 ILE 47 HD13 0.16 -0.01 -0.16 -0.04 0.88 0.83 2qbwA1 ILE 48 H -0.09 0.64 0.44 -0.55 8.25 8.68 2qbwA1 ILE 48 HA 0.05 0.14 0.94 -0.75 4.18 4.55 2qbwA1 ILE 48 HB 0.00 -0.07 0.09 -0.04 1.89 1.88 2qbwA1 ILE 48 HG12 -0.06 0.09 -0.13 -0.04 1.49 1.35 2qbwA1 ILE 48 HG13 -0.04 0.01 -0.13 -0.04 1.21 1.00 2qbwA1 ILE 48 HG23 -0.04 0.02 -0.18 -0.04 0.93 0.69 2qbwA1 ILE 48 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 2qbwA1 GLN 49 H -0.16 0.39 0.27 -0.55 8.47 8.43 2qbwA1 GLN 49 HA 0.00 0.30 0.65 -0.75 4.36 4.56 2qbwA1 GLN 49 HB2 -0.02 0.04 -0.31 -0.04 2.15 1.82 2qbwA1 GLN 49 HB3 -0.06 -0.08 -0.03 -0.04 2.02 1.80 2qbwA1 GLN 49 HG2 -0.02 -0.16 -0.26 -0.04 2.40 1.91 2qbwA1 GLN 49 HG3 0.03 0.09 -0.47 -0.04 2.39 2.00 2qbwA1 GLN 49 HE21 -0.04 0.04 -0.09 -0.04 6.97 6.84 2qbwA1 GLN 49 HE22 -0.06 -0.11 -0.15 -0.04 7.69 7.33 2qbwA1 ALA 50 H -0.02 0.68 0.16 -0.55 8.40 8.68 2qbwA1 ALA 50 HA -0.17 0.31 0.79 -0.75 4.34 4.51 2qbwA1 ALA 50 HB3 -0.19 0.01 -0.02 -0.04 1.41 1.17 2qbwA1 ASN 51 H -0.20 0.71 0.28 -0.55 8.53 8.79 2qbwA1 ASN 51 HA -0.19 0.01 0.40 -0.75 4.76 4.22 2qbwA1 ASN 51 HB2 -1.29 0.08 -0.15 -0.04 2.88 1.48 2qbwA1 ASN 51 HB3 -0.37 0.03 0.29 -0.04 2.79 2.70 2qbwA1 ASN 51 HD21 -0.29 0.32 0.19 -0.04 7.03 7.21 2qbwA1 ASN 51 HD22 -0.75 -0.02 0.09 -0.04 7.74 7.02 2qbwA1 GLY 52 H -0.06 0.05 -0.38 -0.55 8.43 7.49 2qbwA1 GLY 52 HA2 -0.07 -0.03 0.22 -0.51 4.01 3.63 2qbwA1 GLY 52 HA3 -0.13 0.15 0.37 -0.51 4.01 3.90 2qbwA1 TYR 53 H 0.26 0.56 -0.46 -0.55 8.29 8.10 2qbwA1 TYR 53 HA 0.11 0.07 0.72 -0.75 4.56 4.71 2qbwA1 TYR 53 HB2 0.39 0.13 0.12 -0.04 3.06 3.65 2qbwA1 TYR 53 HB3 0.28 0.04 -0.07 -0.04 2.98 3.19 2qbwA1 TYR 53 HD2 0.15 0.08 0.02 -0.04 7.15 7.35 2qbwA1 TYR 53 HE2 0.13 -0.01 0.02 -0.04 6.85 6.95 2qbwA1 SER 54 H 0.16 0.14 0.19 -0.55 8.46 8.40 2qbwA1 SER 54 HA 0.16 0.14 0.60 -0.75 4.49 4.63 2qbwA1 SER 54 HB2 0.07 0.03 0.16 -0.04 3.95 4.17 2qbwA1 SER 54 HB3 0.10 0.03 0.16 -0.04 3.93 4.18 2qbwA1 PHE 55 H 0.28 0.65 0.10 -0.55 8.34 8.82 2qbwA1 PHE 55 HA 0.04 0.16 0.72 -0.75 4.62 4.79 2qbwA1 PHE 55 HB2 0.02 -0.07 -0.37 -0.04 3.15 2.69 2qbwA1 PHE 55 HB3 0.01 0.00 0.10 -0.04 3.06 3.13 2qbwA1 PHE 55 HD2 0.07 0.01 -0.47 -0.04 7.28 6.84 2qbwA1 PHE 55 HE2 0.11 0.02 -0.13 -0.04 7.38 7.34 2qbwA1 PHE 55 HZ 0.07 0.04 -0.06 -0.04 7.32 7.33 2qbwA1 ILE 56 H 0.12 0.09 -0.01 -0.55 8.25 7.90 2qbwA1 ILE 56 HA 0.06 0.04 0.66 -0.75 4.18 4.18 2qbwA1 ILE 56 HB 0.05 0.02 0.09 -0.04 1.89 2.01 2qbwA1 ILE 56 HG12 0.06 0.03 0.17 -0.04 1.49 1.71 2qbwA1 ILE 56 HG13 0.03 0.03 0.06 -0.04 1.21 1.29 2qbwA1 ILE 56 HG23 0.03 0.01 -0.01 -0.04 0.93 0.91 2qbwA1 ILE 56 HD13 0.03 0.00 0.00 -0.04 0.88 0.88 2qbwA1 ASN 57 H 0.04 0.12 0.14 -0.55 8.53 8.28 2qbwA1 ASN 57 HA 0.02 -0.02 0.31 -0.75 4.76 4.32 2qbwA1 ASN 57 HB2 0.02 0.21 0.11 -0.04 2.88 3.18 2qbwA1 ASN 57 HB3 0.01 -0.03 0.15 -0.04 2.79 2.88 2qbwA1 ASN 57 HD21 0.02 -0.02 -0.11 -0.04 7.03 6.88 2qbwA1 ASN 57 HD22 0.02 0.11 -0.16 -0.04 7.74 7.67 2qbwA1 ILE 58 H -0.01 0.19 -0.58 -0.55 8.25 7.30 2qbwA1 ILE 58 HA -0.07 0.08 0.43 -0.75 4.18 3.86 2qbwA1 ILE 58 HB -0.16 0.09 -0.12 -0.04 1.89 1.66 2qbwA1 ILE 58 HG12 -0.27 0.02 -0.04 -0.04 1.49 1.16 2qbwA1 ILE 58 HG13 -0.18 -0.02 0.00 -0.04 1.21 0.97 2qbwA1 ILE 58 HG23 -0.26 0.04 -0.10 -0.04 0.93 0.57 2qbwA1 ILE 58 HD13 -0.69 0.04 -0.16 -0.04 0.88 0.03 2qbwA1 GLU 59 H -0.08 0.11 0.17 -0.55 8.60 8.25 2qbwA1 GLU 59 HA -0.01 0.20 0.74 -0.75 4.29 4.47 2qbwA1 GLU 59 HB2 -0.08 -0.15 0.08 -0.04 2.09 1.90 2qbwA1 GLU 59 HB3 -0.04 -0.01 0.12 -0.04 1.99 2.02 2qbwA1 GLU 59 HG2 -0.02 0.23 0.06 -0.04 2.34 2.57 2qbwA1 GLU 59 HG3 -0.04 -0.01 0.08 -0.04 2.34 2.33 2qbwA1 HIS 60 H 0.08 0.26 0.09 -0.55 8.41 8.29 2qbwA1 HIS 60 HA -0.01 0.17 0.31 -0.75 4.63 4.35 2qbwA1 HIS 60 HB2 0.08 0.15 0.19 -0.04 3.26 3.65 2qbwA1 HIS 60 HB3 -0.11 -0.11 0.14 -0.04 3.20 3.08 2qbwA1 HIS 60 HD2 -0.28 -0.06 -0.19 -0.04 6.97 6.40 2qbwA1 HIS 60 HE1 0.28 0.32 0.03 -0.04 7.75 8.35 2qbwA1 GLY 61 H -0.17 0.16 -0.03 -0.55 8.43 7.84 2qbwA1 GLY 61 HA2 -0.21 0.05 0.44 -0.51 4.01 3.78 2qbwA1 GLY 61 HA3 -0.35 0.10 0.27 -0.51 4.01 3.53 2qbwA1 GLN 62 H -0.15 0.06 -0.43 -0.55 8.47 7.40 2qbwA1 GLN 62 HA -0.15 0.09 0.44 -0.75 4.36 3.99 2qbwA1 GLN 62 HB2 -0.17 0.06 0.11 -0.04 2.15 2.11 2qbwA1 GLN 62 HB3 -0.17 0.07 -0.01 -0.04 2.02 1.87 2qbwA1 GLN 62 HG2 -0.10 0.07 0.01 -0.04 2.40 2.34 2qbwA1 GLN 62 HG3 -0.11 -0.09 0.01 -0.04 2.39 2.16 2qbwA1 GLN 62 HE21 -0.04 0.05 0.02 -0.04 6.97 6.96 2qbwA1 GLN 62 HE22 -0.06 0.02 0.00 -0.04 7.69 7.62 2qbwA1 ALA 63 H -0.26 0.52 -0.18 -0.55 8.40 7.94 2qbwA1 ALA 63 HA -0.59 0.04 0.38 -0.75 4.34 3.42 2qbwA1 ALA 63 HB3 -0.30 0.04 0.01 -0.04 1.41 1.12 2qbwA1 VAL 64 H -0.21 0.48 -0.12 -0.55 8.24 7.85 2qbwA1 VAL 64 HA -0.09 0.02 0.39 -0.75 4.13 3.70 2qbwA1 VAL 64 HB 0.01 0.04 0.14 -0.04 2.12 2.27 2qbwA1 VAL 64 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.77 2qbwA1 VAL 64 HG23 -0.12 0.02 0.01 -0.04 0.95 0.82 2qbwA1 SER 65 H -0.12 0.58 -0.14 -0.55 8.46 8.24 2qbwA1 SER 65 HA -0.12 0.04 0.31 -0.75 4.49 3.98 2qbwA1 SER 65 HB2 -0.13 0.04 0.11 -0.04 3.95 3.93 2qbwA1 SER 65 HB3 -0.11 -0.02 -0.00 -0.04 3.93 3.75 2qbwA1 LEU 66 H -0.23 0.54 -0.22 -0.55 8.37 7.92 2qbwA1 LEU 66 HA -0.44 0.03 0.48 -0.75 4.35 3.67 2qbwA1 LEU 66 HB2 -0.24 0.10 0.15 -0.04 1.64 1.62 2qbwA1 LEU 66 HB3 -0.30 -0.02 -0.10 -0.04 1.64 1.17 2qbwA1 LEU 66 HG -0.28 -0.01 0.01 -0.04 1.64 1.31 2qbwA1 LEU 66 HD13 -0.12 -0.01 -0.07 -0.04 0.93 0.69 2qbwA1 LEU 66 HD23 -0.63 -0.01 0.00 -0.04 0.89 0.22 2qbwA1 LEU 67 H -0.16 0.62 -0.09 -0.55 8.37 8.19 2qbwA1 LEU 67 HA -0.25 -0.01 0.30 -0.75 4.35 3.63 2qbwA1 LEU 67 HB2 -0.04 0.10 0.13 -0.04 1.64 1.78 2qbwA1 LEU 67 HB3 -0.00 -0.07 -0.03 -0.04 1.64 1.50 2qbwA1 LEU 67 HG 0.40 0.06 0.01 -0.04 1.64 2.06 2qbwA1 LEU 67 HD13 0.19 -0.03 -0.14 -0.04 0.93 0.91 2qbwA1 LEU 67 HD23 0.28 -0.02 -0.07 -0.04 0.89 1.03 2qbwA1 LYS 68 H -0.20 0.54 -0.27 -0.55 8.42 7.94 2qbwA1 LYS 68 HA -0.12 0.04 0.42 -0.75 4.32 3.91 2qbwA1 LYS 68 HB2 -0.15 0.06 0.06 -0.04 1.87 1.80 2qbwA1 LYS 68 HB3 -0.14 0.03 0.00 -0.04 1.79 1.63 2qbwA1 LYS 68 HG2 -0.15 -0.06 -0.08 -0.04 1.46 1.13 2qbwA1 LYS 68 HG3 -0.13 0.09 0.02 -0.04 1.46 1.39 2qbwA1 LYS 68 HD2 -0.13 -0.12 -0.16 -0.04 1.69 1.24 2qbwA1 LYS 68 HD3 -0.17 0.04 -0.09 -0.04 1.68 1.42 2qbwA1 LYS 68 HE2 -0.28 0.15 -0.19 -0.04 2.99 2.62 2qbwA1 LYS 68 HE3 -0.19 -0.11 -0.09 -0.04 2.99 2.56 2qbwA1 THR 69 H -0.34 0.36 -0.34 -0.55 8.28 7.41 2qbwA1 THR 69 HA -0.10 0.00 0.50 -0.75 4.39 4.04 2qbwA1 THR 69 HB -0.17 0.00 0.08 -0.04 4.32 4.19 2qbwA1 THR 69 HG23 -0.34 -0.05 -0.01 -0.04 1.22 0.78 2qbwA1 PHE 70 H -0.26 0.30 -0.31 -0.55 8.34 7.52 2qbwA1 PHE 70 HA -0.00 -0.04 0.40 -0.75 4.62 4.23 2qbwA1 PHE 70 HB2 0.00 0.10 0.00 -0.04 3.15 3.22 2qbwA1 PHE 70 HB3 0.01 0.04 -0.07 -0.04 3.06 3.00 2qbwA1 PHE 70 HD2 0.02 -0.02 -0.04 -0.04 7.28 7.20 2qbwA1 PHE 70 HE2 -0.02 -0.06 -0.11 -0.04 7.38 7.14 2qbwA1 PHE 70 HZ 0.03 0.00 -0.09 -0.04 7.32 7.22 2qbwA1 GLN 71 H 0.16 0.07 0.19 -0.55 8.47 8.35 2qbwA1 GLN 71 HA 0.06 0.17 0.73 -0.75 4.36 4.56 2qbwA1 GLN 71 HB2 0.05 -0.05 0.15 -0.04 2.15 2.26 2qbwA1 GLN 71 HB3 0.04 -0.03 0.05 -0.04 2.02 2.04 2qbwA1 GLN 71 HG2 0.03 0.04 -0.00 -0.04 2.40 2.43 2qbwA1 GLN 71 HG3 0.07 0.13 0.03 -0.04 2.39 2.58 2qbwA1 GLN 71 HE21 0.03 -0.05 0.02 -0.04 6.97 6.93 2qbwA1 GLN 71 HE22 0.04 0.08 0.03 -0.04 7.69 7.79 2qbwA1 ASN 72 H 0.04 0.20 0.12 -0.55 8.53 8.33 2qbwA1 ASN 72 HA 0.02 0.06 0.42 -0.75 4.76 4.51 2qbwA1 ASN 72 HB2 0.02 0.01 -0.01 -0.04 2.88 2.86 2qbwA1 ASN 72 HB3 0.01 0.00 0.06 -0.04 2.79 2.83 2qbwA1 ASN 72 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 2qbwA1 ASN 72 HD22 0.02 0.05 0.07 -0.04 7.74 7.84 2qbwA1 THR 73 H 0.01 0.22 0.36 -0.55 8.28 8.32 2qbwA1 THR 73 HA 0.01 0.22 0.87 -0.75 4.39 4.73 2qbwA1 THR 73 HB -0.01 -0.02 0.12 -0.04 4.32 4.37 2qbwA1 THR 73 HG23 -0.02 -0.03 -0.22 -0.04 1.22 0.91 2qbwA1 VAL 74 H 0.01 0.70 0.31 -0.55 8.24 8.71 2qbwA1 VAL 74 HA -0.12 0.16 0.94 -0.75 4.13 4.36 2qbwA1 VAL 74 HB 0.07 -0.04 0.12 -0.04 2.12 2.23 2qbwA1 VAL 74 HG13 0.02 -0.02 -0.18 -0.04 0.97 0.75 2qbwA1 VAL 74 HG23 0.14 0.03 -0.27 -0.04 0.95 0.81 2qbwA1 GLU 75 H -0.14 0.16 0.15 -0.55 8.60 8.22 2qbwA1 GLU 75 HA -0.06 0.33 1.06 -0.75 4.29 4.87 2qbwA1 GLU 75 HB2 -0.07 0.04 0.08 -0.04 2.09 2.09 2qbwA1 GLU 75 HB3 -0.11 -0.16 0.20 -0.04 1.99 1.89 2qbwA1 GLU 75 HG2 -0.07 0.02 -0.38 -0.04 2.34 1.87 2qbwA1 GLU 75 HG3 -0.06 0.07 -0.07 -0.04 2.34 2.24 2qbwA1 LEU 76 H -0.07 0.69 0.34 -0.55 8.37 8.78 2qbwA1 LEU 76 HA -0.13 0.23 1.01 -0.75 4.35 4.70 2qbwA1 LEU 76 HB2 -0.09 -0.02 0.04 -0.04 1.64 1.53 2qbwA1 LEU 76 HB3 -0.12 0.02 -0.06 -0.04 1.64 1.44 2qbwA1 LEU 76 HG -0.01 -0.03 -0.32 -0.04 1.64 1.24 2qbwA1 LEU 76 HD13 -0.01 -0.00 -0.14 -0.04 0.93 0.74 2qbwA1 LEU 76 HD23 -0.04 0.01 -0.08 -0.04 0.89 0.74 2qbwA1 ILE 77 H -0.13 0.61 0.34 -0.55 8.25 8.52 2qbwA1 ILE 77 HA -0.07 0.35 1.04 -0.75 4.18 4.74 2qbwA1 ILE 77 HB -0.07 -0.12 0.14 -0.04 1.89 1.80 2qbwA1 ILE 77 HG12 -0.06 0.07 -0.09 -0.04 1.49 1.37 2qbwA1 ILE 77 HG13 -0.07 -0.06 -0.27 -0.04 1.21 0.76 2qbwA1 ILE 77 HG23 -0.05 0.01 -0.16 -0.04 0.93 0.68 2qbwA1 ILE 77 HD13 -0.04 -0.00 -0.10 -0.04 0.88 0.69 2qbwA1 ILE 78 H -0.08 0.73 0.33 -0.55 8.25 8.68 2qbwA1 ILE 78 HA -0.10 0.27 1.11 -0.75 4.18 4.70 2qbwA1 ILE 78 HB -0.11 -0.01 -0.10 -0.04 1.89 1.62 2qbwA1 ILE 78 HG12 -0.11 0.02 -0.10 -0.04 1.49 1.26 2qbwA1 ILE 78 HG13 -0.08 0.10 0.06 -0.04 1.21 1.25 2qbwA1 ILE 78 HG23 -0.14 -0.02 -0.31 -0.04 0.93 0.42 2qbwA1 ILE 78 HD13 -0.07 -0.01 -0.37 -0.04 0.88 0.39 2qbwA1 VAL 79 H -0.09 0.60 0.39 -0.55 8.24 8.59 2qbwA1 VAL 79 HA -0.04 0.31 1.14 -0.75 4.13 4.78 2qbwA1 VAL 79 HB -0.05 -0.04 0.18 -0.04 2.12 2.18 2qbwA1 VAL 79 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.80 2qbwA1 VAL 79 HG23 -0.03 -0.01 -0.09 -0.04 0.95 0.77 2qbwA1 ARG 80 H -0.03 0.72 0.36 -0.55 8.46 8.96 2qbwA1 ARG 80 HA -0.03 0.17 0.94 -0.75 4.34 4.67 2qbwA1 ARG 80 HB2 -0.05 -0.03 -0.11 -0.04 1.90 1.67 2qbwA1 ARG 80 HB3 -0.03 -0.04 0.04 -0.04 1.80 1.73 2qbwA1 ARG 80 HG2 -0.02 0.09 -0.32 -0.04 1.67 1.38 2qbwA1 ARG 80 HG3 -0.04 0.03 -0.02 -0.04 1.67 1.61 2qbwA1 ARG 80 HD2 -0.03 -0.05 -0.12 -0.04 3.22 2.98 2qbwA1 ARG 80 HD3 -0.03 0.05 -0.10 -0.04 3.22 3.10 2qbwA1 GLU 81 H 0.00 0.21 0.15 -0.55 8.60 8.42 2qbwA1 GLU 81 HA 0.01 0.22 0.96 -0.75 4.29 4.72 2qbwA1 GLU 81 HB2 0.03 -0.02 0.06 -0.04 2.09 2.13 2qbwA1 GLU 81 HB3 0.02 0.02 0.13 -0.04 1.99 2.12 2qbwA1 GLU 81 HG2 0.02 -0.04 -0.16 -0.04 2.34 2.11 2qbwA1 GLU 81 HG3 0.02 0.02 0.05 -0.04 2.34 2.38 2qbwA1 VAL 82 H 0.01 0.55 0.25 -0.55 8.24 8.49 2qbwA1 VAL 82 HA -0.00 0.27 0.91 -0.75 4.13 4.55 2qbwA1 VAL 82 HB -0.00 -0.03 -0.11 -0.04 2.12 1.94 2qbwA1 VAL 82 HG13 -0.01 0.01 -0.23 -0.04 0.97 0.70 2qbwA1 VAL 82 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.62 2qbwA1 GLY 83 H 0.01 -0.16 0.16 -0.55 8.43 7.89 2qbwA1 GLY 83 HA2 0.01 0.41 0.38 -0.51 4.01 4.30 2qbwA1 GLY 83 HA3 0.01 0.15 -0.05 -0.51 4.01 3.60 2qbwA1 ASN 84 H 0.01 0.03 0.19 -0.55 8.53 8.21 2qbwA1 ASN 84 HA 0.01 0.22 0.73 -0.75 4.76 4.96 2qbwA1 ASN 84 HB2 0.01 0.03 0.19 -0.04 2.88 3.06 2qbwA1 ASN 84 HB3 0.01 -0.01 0.26 -0.04 2.79 3.01 2qbwA1 ASN 84 HD21 0.01 0.02 0.03 -0.04 7.03 7.04 2qbwA1 ASN 84 HD22 0.01 -0.01 0.07 -0.04 7.74 7.77 2qbwA1 GLY 85 H 0.02 0.50 -0.37 -0.55 8.43 8.04 2qbwA1 GLY 85 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 2qbwA1 GLY 85 HA3 0.01 0.18 0.64 -0.51 4.01 4.33 2qbwA1 ALA 86 H 0.01 -0.12 -0.46 -0.55 8.40 7.29 2qbwA1 ALA 86 HA 0.01 0.12 0.12 -0.75 4.34 3.83 2qbwA1 ALA 86 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 2qbwA1 LYS 87 H 0.00 0.23 0.23 -0.55 8.42 8.33 2qbwA1 LYS 87 HA 0.00 0.29 1.13 -0.75 4.32 4.98 2qbwA1 LYS 87 HB2 0.00 -0.03 0.05 -0.04 1.87 1.85 2qbwA1 LYS 87 HB3 0.00 -0.01 -0.08 -0.04 1.79 1.66 2qbwA1 LYS 87 HG2 0.01 0.01 -0.13 -0.04 1.46 1.31 2qbwA1 LYS 87 HG3 0.01 0.10 -0.36 -0.04 1.46 1.17 2qbwA1 LYS 87 HD2 0.01 -0.04 -0.06 -0.04 1.69 1.57 2qbwA1 LYS 87 HD3 0.02 -0.04 -0.09 -0.04 1.68 1.53 2qbwA1 LYS 87 HE2 0.02 0.17 -0.02 -0.04 2.99 3.12 2qbwA1 LYS 87 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.88 2qbwA1 GLN 88 H -0.01 0.71 0.39 -0.55 8.47 9.02 2qbwA1 GLN 88 HA -0.01 0.15 0.90 -0.75 4.36 4.64 2qbwA1 GLN 88 HB2 -0.02 -0.00 0.06 -0.04 2.15 2.14 2qbwA1 GLN 88 HB3 -0.02 0.05 -0.10 -0.04 2.02 1.91 2qbwA1 GLN 88 HG2 -0.01 0.03 -0.04 -0.04 2.40 2.34 2qbwA1 GLN 88 HG3 -0.01 -0.08 -0.31 -0.04 2.39 1.95 2qbwA1 GLN 88 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.87 2qbwA1 GLN 88 HE22 -0.01 -0.02 -0.08 -0.04 7.69 7.55 2qbwA1 GLU 89 H -0.02 0.20 0.16 -0.55 8.60 8.39 2qbwA1 GLU 89 HA -0.03 0.31 1.09 -0.75 4.29 4.90 2qbwA1 GLU 89 HB2 -0.02 -0.02 0.05 -0.04 2.09 2.06 2qbwA1 GLU 89 HB3 -0.02 -0.03 0.18 -0.04 1.99 2.08 2qbwA1 GLU 89 HG2 -0.03 -0.00 -0.28 -0.04 2.34 1.99 2qbwA1 GLU 89 HG3 -0.03 0.04 -0.06 -0.04 2.34 2.24 2qbwA1 ILE 90 H -0.05 0.70 0.30 -0.55 8.25 8.65 2qbwA1 ILE 90 HA -0.04 0.15 0.85 -0.75 4.18 4.38 2qbwA1 ILE 90 HB -0.06 -0.04 0.02 -0.04 1.89 1.77 2qbwA1 ILE 90 HG12 -0.03 0.04 -0.27 -0.04 1.49 1.19 2qbwA1 ILE 90 HG13 -0.04 -0.04 -0.36 -0.04 1.21 0.72 2qbwA1 ILE 90 HG23 -0.05 0.02 -0.19 -0.04 0.93 0.68 2qbwA1 ILE 90 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.71 2qbwA1 ARG 91 H -0.04 0.22 0.20 -0.55 8.46 8.29 2qbwA1 ARG 91 HA -0.06 0.29 1.06 -0.75 4.34 4.89 2qbwA1 ARG 91 HB2 -0.04 -0.04 0.03 -0.04 1.90 1.81 2qbwA1 ARG 91 HB3 -0.04 -0.02 0.17 -0.04 1.80 1.88 2qbwA1 ARG 91 HG2 -0.04 0.01 -0.23 -0.04 1.67 1.37 2qbwA1 ARG 91 HG3 -0.05 0.01 -0.06 -0.04 1.67 1.53 2qbwA1 ARG 91 HD2 -0.03 -0.00 -0.03 -0.04 3.22 3.11 2qbwA1 ARG 91 HD3 -0.04 -0.01 -0.08 -0.04 3.22 3.05 2qbwA1 VAL 92 H -0.06 0.66 0.37 -0.55 8.24 8.67 2qbwA1 VAL 92 HA -0.04 0.19 0.90 -0.75 4.13 4.42 2qbwA1 VAL 92 HB -0.05 0.03 0.01 -0.04 2.12 2.06 2qbwA1 VAL 92 HG13 -0.06 0.03 -0.23 -0.04 0.97 0.67 2qbwA1 VAL 92 HG23 -0.08 -0.00 -0.15 -0.04 0.95 0.68 2qbwA1 ARG 93 H -0.03 0.24 0.16 -0.55 8.46 8.28 2qbwA1 ARG 93 HA -0.03 0.26 1.02 -0.75 4.34 4.84 2qbwA1 ARG 93 HB2 -0.02 -0.00 0.12 -0.04 1.90 1.96 2qbwA1 ARG 93 HB3 -0.02 0.01 -0.08 -0.04 1.80 1.68 2qbwA1 ARG 93 HG2 -0.04 -0.00 -0.07 -0.04 1.67 1.51 2qbwA1 ARG 93 HG3 -0.03 -0.06 -0.31 -0.04 1.67 1.23 2qbwA1 ARG 93 HD2 -0.03 -0.00 -0.07 -0.04 3.22 3.07 2qbwA1 ARG 93 HD3 -0.02 0.01 -0.04 -0.04 3.22 3.13 2qbwA1 VAL 94 H 0.01 0.71 0.29 -0.55 8.24 8.70 2qbwA1 VAL 94 HA 0.02 0.21 0.88 -0.75 4.13 4.49 2qbwA1 VAL 94 HB 0.09 -0.03 0.07 -0.04 2.12 2.22 2qbwA1 VAL 94 HG13 0.12 0.04 -0.28 -0.04 0.97 0.82 2qbwA1 VAL 94 HG23 0.02 -0.01 -0.18 -0.04 0.95 0.74 2qbwA1 GLU 95 H 0.03 0.23 0.13 -0.55 8.60 8.43 2qbwA1 GLU 95 HA 0.02 0.11 0.68 -0.75 4.29 4.34 2qbwA1 GLU 95 HB2 0.02 -0.02 0.13 -0.04 2.09 2.18 2qbwA1 GLU 95 HB3 0.01 0.10 -0.04 -0.04 1.99 2.02 2qbwA1 GLU 95 HG2 0.01 -0.03 -0.13 -0.04 2.34 2.15 2qbwA1 GLU 95 HG3 0.01 -0.00 -0.08 -0.04 2.34 2.23 2qbwA1 LYS 96 H 0.03 0.80 0.32 -0.55 8.42 9.02 2qbwA1 LYS 96 HA 0.04 0.04 0.35 -0.75 4.32 3.98 2qbwA1 LYS 96 HB2 0.03 -0.06 0.22 -0.04 1.87 2.02 2qbwA1 LYS 96 HB3 0.02 0.00 0.02 -0.04 1.79 1.79 2qbwA1 LYS 96 HG2 0.04 -0.14 -0.17 -0.04 1.46 1.14 2qbwA1 LYS 96 HG3 0.06 0.11 -0.09 -0.04 1.46 1.49 2qbwA1 LYS 96 HD2 0.05 -0.02 -0.07 -0.04 1.69 1.60 2qbwA1 LYS 96 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 2qbwA1 LYS 96 HE2 0.02 -0.24 -0.09 -0.04 2.99 2.64 2qbwA1 LYS 96 HE3 0.11 -0.08 -0.17 -0.04 2.99 2.80 2qbwA1 ASP 97 H 0.03 0.30 0.34 -0.55 8.40 8.52 2qbwA1 ASP 97 HA 0.02 0.02 -0.15 -0.75 4.63 3.76 2qbwA1 ASP 97 HB2 0.02 0.36 0.60 -0.04 2.71 3.65 2qbwA1 ASP 97 HB3 0.01 -0.03 0.20 -0.04 2.70 2.84 2qbwA1 SER 104 HA -0.01 -0.07 0.15 -0.75 4.49 3.80 2qbwA1 SER 104 HB2 -0.01 -0.03 0.18 -0.04 3.95 4.04 2qbwA1 SER 104 HB3 -0.01 -0.04 0.10 -0.04 3.93 3.94 2qbwA1 SER 105 H -0.02 0.17 0.15 -0.55 8.46 8.22 2qbwA1 SER 105 HA -0.02 0.09 0.24 -0.75 4.49 4.05 2qbwA1 SER 105 HB2 -0.08 0.14 -0.16 -0.04 3.95 3.81 2qbwA1 SER 105 HB3 -0.05 0.07 -0.02 -0.04 3.93 3.89 2qbwA1 VAL 106 H -0.04 0.64 0.15 -0.55 8.24 8.45 2qbwA1 VAL 106 HA -0.08 0.00 0.50 -0.75 4.13 3.80 2qbwA1 VAL 106 HB -0.14 -0.05 0.14 -0.04 2.12 2.03 2qbwA1 VAL 106 HG13 -0.23 -0.00 -0.05 -0.04 0.97 0.65 2qbwA1 VAL 106 HG23 -0.45 -0.00 -0.12 -0.04 0.95 0.33 2qbwA1 PRO 107 HA -0.00 0.09 0.26 -0.51 4.44 4.28 2qbwA1 PRO 107 HB2 0.11 0.01 0.07 -0.04 2.28 2.42 2qbwA1 PRO 107 HB3 0.07 0.11 0.05 -0.04 2.02 2.21 2qbwA1 PRO 107 HG2 -0.43 -0.02 -0.15 -0.04 2.03 1.39 2qbwA1 PRO 107 HG3 -1.41 0.03 -0.10 -0.04 2.03 0.51 2qbwA1 PRO 107 HD2 -0.28 0.15 0.26 -0.04 3.68 3.77 2qbwA1 PRO 107 HD3 -0.11 0.05 -0.10 -0.04 3.65 3.45 2qbwA1 THR 108 H 0.06 0.18 0.13 -0.55 8.28 8.11 2qbwA1 THR 108 HA -0.01 0.22 0.82 -0.75 4.39 4.67 2qbwA1 THR 108 HB 0.01 -0.04 0.07 -0.04 4.32 4.31 2qbwA1 THR 108 HG23 -0.01 0.03 -0.11 -0.04 1.22 1.08 2qbwA1 ASN 109 H 0.01 0.17 0.11 -0.55 8.53 8.28 2qbwA1 ASN 109 HA 0.02 0.06 0.30 -0.75 4.76 4.39 2qbwA1 ASN 109 HB2 0.04 0.04 -0.18 -0.04 2.88 2.73 2qbwA1 ASN 109 HB3 0.02 0.03 0.10 -0.04 2.79 2.91 2qbwA1 ASN 109 HD21 0.01 0.03 -0.03 -0.04 7.03 6.99 2qbwA1 ASN 109 HD22 0.02 -0.01 -0.14 -0.04 7.74 7.57 2qbwA1 LEU 110 H 0.03 0.03 -0.12 -0.55 8.37 7.76 2qbwA1 LEU 110 HA 0.15 0.36 0.69 -0.75 4.35 4.79 2qbwA1 LEU 110 HB2 -0.00 0.00 -0.12 -0.04 1.64 1.48 2qbwA1 LEU 110 HB3 0.01 -0.05 -0.05 -0.04 1.64 1.51 2qbwA1 LEU 110 HG 0.04 -0.04 -0.39 -0.04 1.64 1.21 2qbwA1 LEU 110 HD13 0.13 0.04 -0.15 -0.04 0.93 0.91 2qbwA1 LEU 110 HD23 -0.06 -0.02 -0.30 -0.04 0.89 0.47 2qbwA1 GLU 111 H 0.07 0.61 0.39 -0.55 8.60 9.13 2qbwA1 GLU 111 HA 0.03 0.13 0.83 -0.75 4.29 4.52 2qbwA1 GLU 111 HB2 0.00 -0.01 -0.09 -0.04 2.09 1.95 2qbwA1 GLU 111 HB3 0.01 0.05 -0.09 -0.04 1.99 1.91 2qbwA1 GLU 111 HG2 0.02 0.03 -0.24 -0.04 2.34 2.11 2qbwA1 GLU 111 HG3 0.03 0.11 -0.59 -0.04 2.34 1.84 2qbwA1 VAL 112 H -0.01 0.18 0.13 -0.55 8.24 7.98 2qbwA1 VAL 112 HA -0.12 0.16 0.95 -0.75 4.13 4.36 2qbwA1 VAL 112 HB -0.19 -0.00 0.10 -0.04 2.12 1.99 2qbwA1 VAL 112 HG13 -0.42 0.00 -0.23 -0.04 0.97 0.28 2qbwA1 VAL 112 HG23 -0.54 -0.01 -0.11 -0.04 0.95 0.25 2qbwA1 VAL 113 H -0.08 0.69 0.33 -0.55 8.24 8.63 2qbwA1 VAL 113 HA -0.04 0.12 0.65 -0.75 4.13 4.10 2qbwA1 VAL 113 HB -0.07 -0.00 0.04 -0.04 2.12 2.05 2qbwA1 VAL 113 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 2qbwA1 VAL 113 HG23 -0.06 -0.00 -0.14 -0.04 0.95 0.70 2qbwA1 ALA 114 H -0.08 0.32 0.27 -0.55 8.40 8.36 2qbwA1 ALA 114 HA -0.03 0.17 0.74 -0.75 4.34 4.47 2qbwA1 ALA 114 HB3 -0.04 0.01 -0.07 -0.04 1.41 1.28 2qbwA1 ALA 115 H -0.01 0.31 0.20 -0.55 8.40 8.34 2qbwA1 ALA 115 HA -0.06 0.19 1.00 -0.75 4.34 4.72 2qbwA1 ALA 115 HB3 0.01 0.03 -0.01 -0.04 1.41 1.40 2qbwA1 THR 116 H -0.01 0.61 0.32 -0.55 8.28 8.65 2qbwA1 THR 116 HA 0.01 0.21 0.67 -0.75 4.39 4.52 2qbwA1 THR 116 HB -0.00 0.05 0.18 -0.04 4.32 4.51 2qbwA1 THR 116 HG23 -0.02 0.02 -0.13 -0.04 1.22 1.05 2qbwA1 PRO 117 HA 0.05 0.19 0.48 -0.51 4.44 4.64 2qbwA1 PRO 117 HB2 0.02 0.02 0.05 -0.04 2.28 2.33 2qbwA1 PRO 117 HB3 0.03 0.02 0.13 -0.04 2.02 2.16 2qbwA1 PRO 117 HG2 0.02 0.04 0.09 -0.04 2.03 2.13 2qbwA1 PRO 117 HG3 0.02 0.08 0.08 -0.04 2.03 2.17 2qbwA1 PRO 117 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 2qbwA1 PRO 117 HD3 0.01 0.15 0.21 -0.04 3.65 3.98 2qbwA1 THR 118 H 0.00 0.00 -0.31 -0.55 8.28 7.42 2qbwA1 THR 118 HA 0.01 0.35 0.87 -0.75 4.39 4.87 2qbwA1 THR 118 HB -0.00 -0.01 0.20 -0.04 4.32 4.46 2qbwA1 THR 118 HG23 0.02 0.02 -0.11 -0.04 1.22 1.11 2qbwA1 SER 119 H -0.02 0.36 -0.07 -0.55 8.46 8.19 2qbwA1 SER 119 HA -0.11 0.32 0.93 -0.75 4.49 4.88 2qbwA1 SER 119 HB2 -0.08 0.10 0.02 -0.04 3.95 3.95 2qbwA1 SER 119 HB3 -0.05 -0.07 -0.27 -0.04 3.93 3.50 2qbwA1 LEU 120 H -0.12 0.61 0.35 -0.55 8.37 8.65 2qbwA1 LEU 120 HA -0.13 0.23 1.01 -0.75 4.35 4.70 2qbwA1 LEU 120 HB2 -0.16 -0.06 0.01 -0.04 1.64 1.39 2qbwA1 LEU 120 HB3 -0.22 0.03 -0.12 -0.04 1.64 1.30 2qbwA1 LEU 120 HG -0.13 -0.06 -0.47 -0.04 1.64 0.94 2qbwA1 LEU 120 HD13 -0.12 -0.00 -0.19 -0.04 0.93 0.57 2qbwA1 LEU 120 HD23 -0.29 0.03 -0.08 -0.04 0.89 0.51 2qbwA1 LEU 121 H -0.10 0.83 0.37 -0.55 8.37 8.92 2qbwA1 LEU 121 HA -0.05 0.24 1.03 -0.75 4.35 4.82 2qbwA1 LEU 121 HB2 -0.06 -0.01 0.05 -0.04 1.64 1.57 2qbwA1 LEU 121 HB3 -0.07 -0.12 0.27 -0.04 1.64 1.68 2qbwA1 LEU 121 HG -0.08 0.02 -0.20 -0.04 1.64 1.34 2qbwA1 LEU 121 HD13 -0.07 0.04 -0.07 -0.04 0.93 0.79 2qbwA1 LEU 121 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 2qbwA1 ILE 122 H -0.00 0.61 0.34 -0.55 8.25 8.64 2qbwA1 ILE 122 HA -0.03 0.20 1.14 -0.75 4.18 4.74 2qbwA1 ILE 122 HB 0.13 0.09 0.01 -0.04 1.89 2.07 2qbwA1 ILE 122 HG12 0.13 0.09 0.00 -0.04 1.49 1.67 2qbwA1 ILE 122 HG13 0.31 -0.10 -0.16 -0.04 1.21 1.22 2qbwA1 ILE 122 HG23 -0.04 -0.02 -0.21 -0.04 0.93 0.62 2qbwA1 ILE 122 HD13 0.17 -0.00 -0.22 -0.04 0.88 0.79 2qbwA1 SER 123 H 0.02 0.64 0.40 -0.55 8.46 8.97 2qbwA1 SER 123 HA -0.36 0.25 0.97 -0.75 4.49 4.60 2qbwA1 SER 123 HB2 -0.21 0.11 0.16 -0.04 3.95 3.97 2qbwA1 SER 123 HB3 -0.15 -0.09 -0.07 -0.04 3.93 3.58 2qbwA1 TRP 124 H -0.57 0.68 0.31 -0.55 7.97 7.84 2qbwA1 TRP 124 HA -0.07 0.33 0.40 -0.75 4.62 4.53 2qbwA1 TRP 124 HB2 -0.10 0.01 -0.02 -0.04 3.23 3.07 2qbwA1 TRP 124 HB3 -0.11 -0.04 -0.22 -0.04 3.23 2.83 2qbwA1 TRP 124 HD1 -0.15 0.24 -0.24 -0.04 7.22 7.02 2qbwA1 TRP 124 HE1 -0.70 0.18 -0.10 -0.04 10.20 9.54 2qbwA1 TRP 124 HE3 -0.12 -0.02 -0.57 -0.04 7.59 6.85 2qbwA1 TRP 124 HZ2 -0.60 0.09 -0.35 -0.04 7.44 6.54 2qbwA1 TRP 124 HZ3 -0.08 -0.06 -0.42 -0.04 7.13 6.53 2qbwA1 TRP 124 HH2 -0.09 0.01 -0.39 -0.04 7.19 6.68 2qbwA1 ASP 125 H 0.19 0.53 0.19 -0.55 8.40 8.76 2qbwA1 ASP 125 HA -0.03 0.03 0.54 -0.75 4.63 4.41 2qbwA1 ASP 125 HB2 0.07 -0.15 0.13 -0.04 2.71 2.72 2qbwA1 ASP 125 HB3 0.01 0.08 -0.06 -0.04 2.70 2.69 2qbwA1 ALA 126 H -0.12 0.09 0.20 -0.55 8.40 8.02 2qbwA1 ALA 126 HA -0.14 0.16 0.48 -0.75 4.34 4.08 2qbwA1 ALA 126 HB3 -0.43 -0.01 0.07 -0.04 1.41 1.00 2qbwA1 SER 127 H -0.00 0.34 0.17 -0.55 8.46 8.43 2qbwA1 SER 127 HA -0.16 0.05 0.39 -0.75 4.49 4.01 2qbwA1 SER 127 HB2 0.02 0.02 0.07 -0.04 3.95 4.02 2qbwA1 SER 127 HB3 0.02 0.07 0.07 -0.04 3.93 4.04 2qbwA1 TYR 128 H -0.14 0.12 0.02 -0.55 8.29 7.74 2qbwA1 TYR 128 HA 0.09 0.29 0.38 -0.75 4.56 4.57 2qbwA1 TYR 128 HB2 -0.51 -0.02 0.05 -0.04 3.06 2.54 2qbwA1 TYR 128 HB3 -0.19 -0.01 0.12 -0.04 2.98 2.86 2qbwA1 TYR 128 HD2 0.03 0.05 -0.06 -0.04 7.15 7.13 2qbwA1 TYR 128 HE2 -0.01 0.12 -0.05 -0.04 6.85 6.86 2qbwA1 TYR 129 H 0.05 0.21 -0.31 -0.55 8.29 7.68 2qbwA1 TYR 129 HA 0.05 0.14 0.78 -0.75 4.56 4.77 2qbwA1 TYR 129 HB2 0.06 0.03 -0.07 -0.04 3.06 3.05 2qbwA1 TYR 129 HB3 0.06 -0.07 -0.01 -0.04 2.98 2.92 2qbwA1 TYR 129 HD2 0.09 -0.02 -0.10 -0.04 7.15 7.07 2qbwA1 TYR 129 HE2 0.13 0.01 -0.03 -0.04 6.85 6.92 2qbwA1 GLY 130 H 0.15 0.11 0.02 -0.55 8.43 8.17 2qbwA1 GLY 130 HA2 0.13 -0.04 0.27 -0.51 4.01 3.86 2qbwA1 GLY 130 HA3 0.11 0.16 0.40 -0.51 4.01 4.17 2qbwA1 VAL 131 H 0.05 0.13 -0.40 -0.55 8.24 7.47 2qbwA1 VAL 131 HA 0.09 0.20 0.82 -0.75 4.13 4.50 2qbwA1 VAL 131 HB -0.02 0.05 -0.09 -0.04 2.12 2.02 2qbwA1 VAL 131 HG13 -0.54 -0.02 -0.27 -0.04 0.97 0.10 2qbwA1 VAL 131 HG23 -0.04 0.02 -0.26 -0.04 0.95 0.62 2qbwA1 SER 132 H 0.04 0.74 0.34 -0.55 8.46 9.03 2qbwA1 SER 132 HA 0.12 0.04 0.60 -0.75 4.49 4.50 2qbwA1 SER 132 HB2 0.15 0.14 -0.40 -0.04 3.95 3.80 2qbwA1 SER 132 HB3 0.22 0.09 -0.35 -0.04 3.93 3.85 2qbwA1 TYR 133 H -0.09 0.42 0.18 -0.55 8.29 8.26 2qbwA1 TYR 133 HA 0.12 0.02 0.39 -0.75 4.56 4.33 2qbwA1 TYR 133 HB2 0.13 0.10 0.11 -0.04 3.06 3.36 2qbwA1 TYR 133 HB3 0.11 0.07 -0.17 -0.04 2.98 2.94 2qbwA1 TYR 133 HD2 0.07 0.05 -0.31 -0.04 7.15 6.92 2qbwA1 TYR 133 HE2 -0.18 0.00 -0.13 -0.04 6.85 6.51 2qbwA1 TYR 134 H 0.40 0.58 0.23 -0.55 8.29 8.94 2qbwA1 TYR 134 HA -0.01 0.29 1.15 -0.75 4.56 5.24 2qbwA1 TYR 134 HB2 0.15 -0.07 0.06 -0.04 3.06 3.16 2qbwA1 TYR 134 HB3 -0.15 0.03 -0.02 -0.04 2.98 2.80 2qbwA1 TYR 134 HD2 0.01 0.08 -0.24 -0.04 7.15 6.97 2qbwA1 TYR 134 HE2 0.09 0.08 -0.10 -0.04 6.85 6.88 2qbwA1 ARG 135 H 0.20 0.61 0.33 -0.55 8.46 9.05 2qbwA1 ARG 135 HA 0.13 0.21 0.95 -0.75 4.34 4.88 2qbwA1 ARG 135 HB2 0.25 -0.02 -0.01 -0.04 1.90 2.08 2qbwA1 ARG 135 HB3 0.22 -0.05 0.10 -0.04 1.80 2.04 2qbwA1 ARG 135 HG2 -0.02 -0.02 -0.31 -0.04 1.67 1.28 2qbwA1 ARG 135 HG3 0.02 0.07 -0.03 -0.04 1.67 1.69 2qbwA1 ARG 135 HD2 -0.05 -0.01 -0.12 -0.04 3.22 3.00 2qbwA1 ARG 135 HD3 -0.00 -0.01 -0.09 -0.04 3.22 3.07 2qbwA1 ILE 136 H -0.23 0.79 0.36 -0.55 8.25 8.62 2qbwA1 ILE 136 HA -0.14 0.29 1.06 -0.75 4.18 4.64 2qbwA1 ILE 136 HB -1.29 -0.02 0.08 -0.04 1.89 0.63 2qbwA1 ILE 136 HG12 -0.06 -0.04 -0.18 -0.04 1.49 1.16 2qbwA1 ILE 136 HG13 -0.28 0.06 -0.16 -0.04 1.21 0.79 2qbwA1 ILE 136 HG23 -0.17 -0.01 -0.23 -0.04 0.93 0.48 2qbwA1 ILE 136 HD13 -0.02 -0.03 -0.31 -0.04 0.88 0.48 2qbwA1 THR 137 H 0.03 0.69 0.39 -0.55 8.28 8.84 2qbwA1 THR 137 HA 0.00 0.33 1.19 -0.75 4.39 5.16 2qbwA1 THR 137 HB 0.01 0.04 0.08 -0.04 4.32 4.41 2qbwA1 THR 137 HG23 0.03 -0.00 -0.18 -0.04 1.22 1.03 2qbwA1 TYR 138 H -0.16 0.69 0.34 -0.55 8.29 8.61 2qbwA1 TYR 138 HA 0.08 0.34 0.86 -0.75 4.56 5.09 2qbwA1 TYR 138 HB2 0.08 -0.03 -0.02 -0.04 3.06 3.05 2qbwA1 TYR 138 HB3 0.04 0.03 -0.13 -0.04 2.98 2.88 2qbwA1 TYR 138 HD2 0.02 -0.02 -0.31 -0.04 7.15 6.79 2qbwA1 TYR 138 HE2 0.22 0.04 -0.16 -0.04 6.85 6.91 2qbwA1 GLY 139 H 0.27 0.49 0.32 -0.55 8.43 8.96 2qbwA1 GLY 139 HA2 0.19 0.08 0.56 -0.51 4.01 4.33 2qbwA1 GLY 139 HA3 0.07 0.11 0.33 -0.51 4.01 4.02 2qbwA1 GLU 140 H 0.01 0.14 0.14 -0.55 8.60 8.34 2qbwA1 GLU 140 HA -0.41 0.20 0.68 -0.75 4.29 4.01 2qbwA1 GLU 140 HB2 -0.08 -0.08 0.14 -0.04 2.09 2.02 2qbwA1 GLU 140 HB3 -0.17 0.10 0.08 -0.04 1.99 1.96 2qbwA1 GLU 140 HG2 -0.54 0.04 0.02 -0.04 2.34 1.82 2qbwA1 GLU 140 HG3 -0.08 -0.04 0.09 -0.04 2.34 2.27 2qbwA1 THR 141 H -0.11 0.52 0.24 -0.55 8.28 8.38 2qbwA1 THR 141 HA 0.00 0.02 0.37 -0.75 4.39 4.03 2qbwA1 THR 141 HB -0.03 -0.01 0.03 -0.04 4.32 4.27 2qbwA1 THR 141 HG23 0.00 0.01 -0.11 -0.04 1.22 1.08 2qbwA1 GLY 142 H -0.00 0.13 0.16 -0.55 8.43 8.17 2qbwA1 GLY 142 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 2qbwA1 GLY 142 HA3 -0.01 0.05 0.48 -0.51 4.01 4.01 2qbwA1 GLY 143 H -0.02 0.47 -0.31 -0.55 8.43 8.02 2qbwA1 GLY 143 HA2 -0.02 0.04 0.41 -0.51 4.01 3.93 2qbwA1 GLY 143 HA3 -0.02 -0.02 0.25 -0.51 4.01 3.71 2qbwA1 ASN 144 H -0.01 0.06 0.16 -0.55 8.53 8.20 2qbwA1 ASN 144 HA -0.00 0.25 0.85 -0.75 4.76 5.10 2qbwA1 ASN 144 HB2 -0.00 -0.05 0.07 -0.04 2.88 2.87 2qbwA1 ASN 144 HB3 -0.00 -0.00 0.10 -0.04 2.79 2.84 2qbwA1 ASN 144 HD21 -0.00 -0.01 -0.07 -0.04 7.03 6.91 2qbwA1 ASN 144 HD22 -0.00 0.04 0.00 -0.04 7.74 7.74 2qbwA1 SER 145 H -0.00 -0.06 -0.03 -0.55 8.46 7.82 2qbwA1 SER 145 HA -0.00 0.10 0.54 -0.75 4.49 4.37 2qbwA1 SER 145 HB2 0.00 -0.05 0.03 -0.04 3.95 3.89 2qbwA1 SER 145 HB3 0.00 0.12 0.07 -0.04 3.93 4.09 2qbwA1 PRO 146 HA -0.01 0.01 0.50 -0.51 4.44 4.43 2qbwA1 PRO 146 HB2 -0.02 0.05 0.03 -0.04 2.28 2.30 2qbwA1 PRO 146 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2qbwA1 PRO 146 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 2qbwA1 PRO 146 HG3 -0.01 0.05 0.10 -0.04 2.03 2.13 2qbwA1 PRO 146 HD2 -0.00 0.05 0.21 -0.04 3.68 3.89 2qbwA1 PRO 146 HD3 -0.00 0.13 0.24 -0.04 3.65 3.97 2qbwA1 VAL 147 H -0.02 0.04 0.13 -0.55 8.24 7.84 2qbwA1 VAL 147 HA -0.06 0.07 0.52 -0.75 4.13 3.91 2qbwA1 VAL 147 HB -0.07 0.07 0.06 -0.04 2.12 2.13 2qbwA1 VAL 147 HG13 0.01 -0.01 -0.06 -0.04 0.97 0.87 2qbwA1 VAL 147 HG23 -0.03 -0.02 -0.11 -0.04 0.95 0.74 2qbwA1 GLN 148 H -0.33 0.49 0.38 -0.55 8.47 8.46 2qbwA1 GLN 148 HA -0.15 0.13 0.83 -0.75 4.36 4.42 2qbwA1 GLN 148 HB2 -1.23 0.03 0.17 -0.04 2.15 1.08 2qbwA1 GLN 148 HB3 -0.32 -0.01 0.11 -0.04 2.02 1.75 2qbwA1 GLN 148 HG2 -0.08 0.01 0.08 -0.04 2.40 2.37 2qbwA1 GLN 148 HG3 -0.14 0.02 0.03 -0.04 2.39 2.26 2qbwA1 GLN 148 HE21 0.10 0.01 0.02 -0.04 6.97 7.06 2qbwA1 GLN 148 HE22 0.04 -0.01 0.04 -0.04 7.69 7.73 2qbwA1 GLU 149 H -0.00 0.26 0.22 -0.55 8.60 8.53 2qbwA1 GLU 149 HA 0.00 0.28 0.88 -0.75 4.29 4.70 2qbwA1 GLU 149 HB2 -0.03 0.03 0.05 -0.04 2.09 2.11 2qbwA1 GLU 149 HB3 -0.05 0.02 -0.21 -0.04 1.99 1.71 2qbwA1 GLU 149 HG2 -0.02 -0.02 -0.15 -0.04 2.34 2.10 2qbwA1 GLU 149 HG3 0.02 -0.02 -0.17 -0.04 2.34 2.13 2qbwA1 PHE 150 H -0.21 0.64 0.42 -0.55 8.34 8.64 2qbwA1 PHE 150 HA 0.07 0.07 0.51 -0.75 4.62 4.52 2qbwA1 PHE 150 HB2 0.09 0.02 0.20 -0.04 3.15 3.41 2qbwA1 PHE 150 HB3 0.10 0.10 0.05 -0.04 3.06 3.28 2qbwA1 PHE 150 HD2 0.20 0.08 -0.30 -0.04 7.28 7.22 2qbwA1 PHE 150 HE2 0.08 -0.04 -0.15 -0.04 7.38 7.23 2qbwA1 PHE 150 HZ 0.04 -0.07 -0.28 -0.04 7.32 6.98 2qbwA1 THR 151 H 0.27 0.16 0.23 -0.55 8.28 8.39 2qbwA1 THR 151 HA 0.21 0.27 1.14 -0.75 4.39 5.25 2qbwA1 THR 151 HB 0.27 0.12 0.15 -0.04 4.32 4.81 2qbwA1 THR 151 HG23 0.10 -0.02 -0.07 -0.04 1.22 1.18 2qbwA1 VAL 152 H 0.35 0.56 0.33 -0.55 8.24 8.94 2qbwA1 VAL 152 HA 0.25 0.16 0.75 -0.75 4.13 4.53 2qbwA1 VAL 152 HB 0.28 0.01 0.16 -0.04 2.12 2.54 2qbwA1 VAL 152 HG13 0.43 -0.01 -0.15 -0.04 0.97 1.20 2qbwA1 VAL 152 HG23 0.50 0.03 -0.12 -0.04 0.95 1.31 2qbwA1 PRO 153 HA 0.25 0.16 0.55 -0.51 4.44 4.89 2qbwA1 PRO 153 HB2 -0.02 -0.11 0.05 -0.04 2.28 2.16 2qbwA1 PRO 153 HB3 0.09 0.09 0.15 -0.04 2.02 2.30 2qbwA1 PRO 153 HG2 0.05 -0.00 0.05 -0.04 2.03 2.08 2qbwA1 PRO 153 HG3 0.05 0.08 0.09 -0.04 2.03 2.21 2qbwA1 PRO 153 HD2 0.16 0.11 0.23 -0.04 3.68 4.14 2qbwA1 PRO 153 HD3 0.13 0.17 0.20 -0.04 3.65 4.11 2qbwA1 TYR 154 H 0.34 0.25 0.16 -0.55 8.29 8.49 2qbwA1 TYR 154 HA 0.20 0.08 0.18 -0.75 4.56 4.26 2qbwA1 TYR 154 HB2 0.09 0.06 -0.05 -0.04 3.06 3.12 2qbwA1 TYR 154 HB3 0.11 0.14 -0.11 -0.04 2.98 3.07 2qbwA1 TYR 154 HD2 0.14 0.02 -0.10 -0.04 7.15 7.18 2qbwA1 TYR 154 HE2 0.03 -0.01 0.00 -0.04 6.85 6.84 2qbwA1 SER 155 H -0.33 -0.04 -0.45 -0.55 8.46 7.10 2qbwA1 SER 155 HA 0.16 0.14 0.45 -0.75 4.49 4.48 2qbwA1 SER 155 HB2 -0.21 -0.00 0.07 -0.04 3.95 3.77 2qbwA1 SER 155 HB3 -0.66 0.00 0.03 -0.04 3.93 3.26 2qbwA1 SER 156 H 0.24 0.43 -0.35 -0.55 8.46 8.23 2qbwA1 SER 156 HA -0.02 0.01 0.51 -0.75 4.49 4.23 2qbwA1 SER 156 HB2 0.32 0.15 0.02 -0.04 3.95 4.40 2qbwA1 SER 156 HB3 0.02 0.06 0.08 -0.04 3.93 4.04 2qbwA1 SER 157 H -0.35 0.08 0.19 -0.55 8.46 7.83 2qbwA1 SER 157 HA -1.79 0.18 0.33 -0.75 4.49 2.46 2qbwA1 SER 157 HB2 -0.64 0.26 0.12 -0.04 3.95 3.66 2qbwA1 SER 157 HB3 -0.33 0.03 -0.10 -0.04 3.93 3.48 2qbwA1 THR 158 H -0.67 0.21 0.18 -0.55 8.28 7.45 2qbwA1 THR 158 HA -0.66 0.32 0.90 -0.75 4.39 4.21 2qbwA1 THR 158 HB -0.19 0.03 0.11 -0.04 4.32 4.23 2qbwA1 THR 158 HG23 -0.27 -0.01 -0.13 -0.04 1.22 0.77 2qbwA1 ALA 159 H -0.03 0.56 0.30 -0.55 8.40 8.69 2qbwA1 ALA 159 HA 0.09 0.08 0.39 -0.75 4.34 4.15 2qbwA1 ALA 159 HB3 0.47 0.04 -0.09 -0.04 1.41 1.79 2qbwA1 THR 160 H 0.01 0.21 0.14 -0.55 8.28 8.09 2qbwA1 THR 160 HA -0.03 0.32 1.20 -0.75 4.39 5.13 2qbwA1 THR 160 HB -0.09 -0.02 0.09 -0.04 4.32 4.26 2qbwA1 THR 160 HG23 -0.08 -0.00 -0.25 -0.04 1.22 0.84 2qbwA1 ILE 161 H -0.08 0.70 0.33 -0.55 8.25 8.64 2qbwA1 ILE 161 HA -0.17 0.14 0.77 -0.75 4.18 4.16 2qbwA1 ILE 161 HB -0.23 -0.05 0.11 -0.04 1.89 1.68 2qbwA1 ILE 161 HG12 0.12 0.06 -0.21 -0.04 1.49 1.42 2qbwA1 ILE 161 HG13 0.06 -0.04 -0.29 -0.04 1.21 0.89 2qbwA1 ILE 161 HG23 -0.93 0.02 -0.19 -0.04 0.93 -0.22 2qbwA1 ILE 161 HD13 -0.12 0.00 -0.18 -0.04 0.88 0.54 2qbwA1 SER 162 H -0.17 0.23 0.15 -0.55 8.46 8.12 2qbwA1 SER 162 HA -0.10 0.18 0.93 -0.75 4.49 4.74 2qbwA1 SER 162 HB2 -0.08 0.03 0.02 -0.04 3.95 3.88 2qbwA1 SER 162 HB3 -0.05 -0.01 0.07 -0.04 3.93 3.89 2qbwA1 GLY 163 H -0.03 0.16 0.21 -0.55 8.43 8.23 2qbwA1 GLY 163 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 2qbwA1 GLY 163 HA3 0.03 0.05 0.34 -0.51 4.01 3.92 2qbwA1 LEU 164 H -0.05 0.48 -0.03 -0.55 8.37 8.22 2qbwA1 LEU 164 HA 0.01 0.10 0.54 -0.75 4.35 4.25 2qbwA1 LEU 164 HB2 -0.09 -0.06 -0.30 -0.04 1.64 1.16 2qbwA1 LEU 164 HB3 -0.27 0.01 -0.09 -0.04 1.64 1.25 2qbwA1 LEU 164 HG -0.23 0.03 -0.41 -0.04 1.64 0.99 2qbwA1 LEU 164 HD13 -0.32 -0.03 -0.30 -0.04 0.93 0.24 2qbwA1 LEU 164 HD23 -0.65 0.00 -0.26 -0.04 0.89 -0.06 2qbwA1 LYS 165 H 0.33 0.08 0.10 -0.55 8.42 8.38 2qbwA1 LYS 165 HA 0.10 0.15 0.70 -0.75 4.32 4.51 2qbwA1 LYS 165 HB2 0.20 -0.09 0.06 -0.04 1.87 2.01 2qbwA1 LYS 165 HB3 0.10 0.10 -0.03 -0.04 1.79 1.92 2qbwA1 LYS 165 HG2 0.10 0.04 -0.00 -0.04 1.46 1.55 2qbwA1 LYS 165 HG3 0.19 -0.02 0.03 -0.04 1.46 1.62 2qbwA1 LYS 165 HD2 0.07 -0.04 -0.00 -0.04 1.69 1.67 2qbwA1 LYS 165 HD3 0.05 0.03 -0.01 -0.04 1.68 1.71 2qbwA1 LYS 165 HE2 0.06 0.01 -0.00 -0.04 2.99 3.02 2qbwA1 LYS 165 HE3 0.09 0.01 0.01 -0.04 2.99 3.06 2qbwA1 PRO 166 HA 0.09 0.09 0.64 -0.51 4.44 4.76 2qbwA1 PRO 166 HB2 0.04 -0.01 0.02 -0.04 2.28 2.29 2qbwA1 PRO 166 HB3 0.04 0.04 0.14 -0.04 2.02 2.21 2qbwA1 PRO 166 HG2 0.04 0.00 0.09 -0.04 2.03 2.12 2qbwA1 PRO 166 HG3 0.03 0.00 0.06 -0.04 2.03 2.08 2qbwA1 PRO 166 HD2 0.06 0.04 0.22 -0.04 3.68 3.96 2qbwA1 PRO 166 HD3 0.05 0.21 0.17 -0.04 3.65 4.04 2qbwA1 GLY 167 H 0.07 -0.02 0.20 -0.55 8.43 8.14 2qbwA1 GLY 167 HA2 0.03 -0.04 0.26 -0.51 4.01 3.75 2qbwA1 GLY 167 HA3 0.03 0.10 0.35 -0.51 4.01 3.98 2qbwA1 VAL 168 H 0.11 0.14 -0.00 -0.55 8.24 7.95 2qbwA1 VAL 168 HA -0.03 0.17 0.88 -0.75 4.13 4.40 2qbwA1 VAL 168 HB 0.12 0.10 -0.03 -0.04 2.12 2.27 2qbwA1 VAL 168 HG13 -0.36 0.00 -0.13 -0.04 0.97 0.44 2qbwA1 VAL 168 HG23 0.01 0.04 -0.25 -0.04 0.95 0.71 2qbwA1 ASP 169 H -0.08 0.18 0.15 -0.55 8.40 8.10 2qbwA1 ASP 169 HA 0.03 0.10 0.53 -0.75 4.63 4.54 2qbwA1 ASP 169 HB2 -0.06 0.01 0.18 -0.04 2.71 2.80 2qbwA1 ASP 169 HB3 -0.02 0.02 -0.04 -0.04 2.70 2.62 2qbwA1 TYR 170 H 0.22 0.71 0.41 -0.55 8.29 9.08 2qbwA1 TYR 170 HA 0.08 0.16 0.99 -0.75 4.56 5.03 2qbwA1 TYR 170 HB2 0.12 0.06 0.07 -0.04 3.06 3.27 2qbwA1 TYR 170 HB3 0.13 0.02 -0.14 -0.04 2.98 2.95 2qbwA1 TYR 170 HD2 0.14 0.05 -0.20 -0.04 7.15 7.10 2qbwA1 TYR 170 HE2 0.12 0.09 -0.08 -0.04 6.85 6.93 2qbwA1 THR 171 H 0.18 0.65 0.31 -0.55 8.28 8.86 2qbwA1 THR 171 HA 0.10 0.27 1.08 -0.75 4.39 5.09 2qbwA1 THR 171 HB 0.07 0.01 0.10 -0.04 4.32 4.46 2qbwA1 THR 171 HG23 0.03 0.01 -0.16 -0.04 1.22 1.06 2qbwA1 ILE 172 H 0.08 0.71 0.34 -0.55 8.25 8.84 2qbwA1 ILE 172 HA 0.12 0.35 1.06 -0.75 4.18 4.95 2qbwA1 ILE 172 HB 0.05 -0.06 0.04 -0.04 1.89 1.87 2qbwA1 ILE 172 HG12 0.09 0.04 -0.13 -0.04 1.49 1.45 2qbwA1 ILE 172 HG13 0.15 -0.11 -0.49 -0.04 1.21 0.71 2qbwA1 ILE 172 HG23 0.02 0.01 -0.19 -0.04 0.93 0.73 2qbwA1 ILE 172 HD13 0.00 -0.01 -0.19 -0.04 0.88 0.65 2qbwA1 THR 173 H 0.03 0.67 0.36 -0.55 8.28 8.80 2qbwA1 THR 173 HA -0.13 0.26 1.15 -0.75 4.39 4.91 2qbwA1 THR 173 HB 0.01 -0.05 0.03 -0.04 4.32 4.26 2qbwA1 THR 173 HG23 -0.53 0.01 -0.22 -0.04 1.22 0.43 2qbwA1 VAL 174 H -0.28 0.70 0.37 -0.55 8.24 8.49 2qbwA1 VAL 174 HA -0.21 0.27 1.17 -0.75 4.13 4.61 2qbwA1 VAL 174 HB -0.44 -0.01 0.11 -0.04 2.12 1.73 2qbwA1 VAL 174 HG13 -0.92 0.00 -0.21 -0.04 0.97 -0.20 2qbwA1 VAL 174 HG23 -0.42 -0.02 -0.22 -0.04 0.95 0.25 2qbwA1 TYR 175 H 0.05 0.81 0.40 -0.55 8.29 9.01 2qbwA1 TYR 175 HA -0.31 0.21 0.93 -0.75 4.56 4.64 2qbwA1 TYR 175 HB2 -0.12 -0.10 0.14 -0.04 3.06 2.94 2qbwA1 TYR 175 HB3 -0.78 0.02 -0.06 -0.04 2.98 2.12 2qbwA1 TYR 175 HD2 -0.84 0.10 -0.09 -0.04 7.15 6.27 2qbwA1 TYR 175 HE2 -0.23 -0.01 -0.10 -0.04 6.85 6.47 2qbwA1 ALA 176 H -0.14 0.34 0.15 -0.55 8.40 8.20 2qbwA1 ALA 176 HA -0.21 0.18 0.97 -0.75 4.34 4.53 2qbwA1 ALA 176 HB3 0.02 0.02 -0.09 -0.04 1.41 1.31 2qbwA1 TYR 177 H -0.21 0.61 0.33 -0.55 8.29 8.47 2qbwA1 TYR 177 HA -0.21 0.22 1.11 -0.75 4.56 4.92 2qbwA1 TYR 177 HB2 -1.03 0.02 0.14 -0.04 3.06 2.15 2qbwA1 TYR 177 HB3 -0.30 -0.05 0.07 -0.04 2.98 2.67 2qbwA1 TYR 177 HD2 -0.36 -0.03 -0.28 -0.04 7.15 6.43 2qbwA1 TYR 177 HE2 -0.07 0.08 -0.15 -0.04 6.85 6.67 2qbwA1 SER 178 H -0.08 0.54 0.35 -0.55 8.46 8.73 2qbwA1 SER 178 HA 0.09 0.14 0.77 -0.75 4.49 4.73 2qbwA1 SER 178 HB2 0.02 -0.02 0.14 -0.04 3.95 4.05 2qbwA1 SER 178 HB3 -0.17 0.09 0.13 -0.04 3.93 3.94 2qbwA1 ASP 179 H -0.02 0.16 0.10 -0.55 8.40 8.09 2qbwA1 ASP 179 HA 0.04 0.30 1.02 -0.75 4.63 5.23 2qbwA1 ASP 179 HB2 -0.50 -0.06 0.10 -0.04 2.71 2.21 2qbwA1 ASP 179 HB3 -0.20 0.14 -0.01 -0.04 2.70 2.59 2qbwA1 TYR 180 H 0.09 0.20 0.17 -0.55 8.29 8.19 2qbwA1 TYR 180 HA 0.23 0.17 0.25 -0.75 4.56 4.46 2qbwA1 TYR 180 HB2 0.02 0.07 0.12 -0.04 3.06 3.23 2qbwA1 TYR 180 HB3 0.08 0.04 0.13 -0.04 2.98 3.19 2qbwA1 TYR 180 HD2 -0.02 0.06 -0.16 -0.04 7.15 6.99 2qbwA1 TYR 180 HE2 -0.62 0.03 0.03 -0.04 6.85 6.24 2qbwA1 TYR 181 H -0.47 -0.03 -0.29 -0.55 8.29 6.95 2qbwA1 TYR 181 HA 0.05 0.25 0.51 -0.75 4.56 4.62 2qbwA1 TYR 181 HB2 -0.07 0.08 0.11 -0.04 3.06 3.14 2qbwA1 TYR 181 HB3 -0.25 0.02 0.01 -0.04 2.98 2.72 2qbwA1 TYR 181 HD2 -0.57 0.03 -0.03 -0.04 7.15 6.54 2qbwA1 TYR 181 HE2 -0.03 0.07 -0.03 -0.04 6.85 6.82 2qbwA1 GLY 182 H -0.12 0.20 -0.44 -0.55 8.43 7.53 2qbwA1 GLY 182 HA2 -0.24 0.06 0.16 -0.51 4.01 3.48 2qbwA1 GLY 182 HA3 -0.16 0.14 0.11 -0.51 4.01 3.58 2qbwA1 SER 183 H -0.37 -0.10 -0.21 -0.55 8.46 7.24 2qbwA1 SER 183 HA 0.02 0.21 0.54 -0.75 4.49 4.50 2qbwA1 SER 183 HB2 0.04 0.05 0.03 -0.04 3.95 4.03 2qbwA1 SER 183 HB3 0.06 -0.03 -0.03 -0.04 3.93 3.89 2qbwA1 HIS 184 H -0.04 -0.07 -0.01 -0.55 8.41 7.74 2qbwA1 HIS 184 HA -0.21 0.33 1.13 -0.75 4.63 5.13 2qbwA1 HIS 184 HB2 -0.18 0.07 -0.04 -0.04 3.26 3.07 2qbwA1 HIS 184 HB3 -0.21 -0.19 0.11 -0.04 3.20 2.87 2qbwA1 HIS 184 HD2 -0.22 -0.02 0.02 -0.04 6.97 6.71 2qbwA1 HIS 184 HE1 -0.97 -0.04 -0.12 -0.04 7.75 6.59 2qbwA1 HIS 185 H -0.82 0.29 0.14 -0.55 8.41 7.47 2qbwA1 HIS 185 HA -0.73 0.13 0.99 -0.75 4.63 4.26 2qbwA1 HIS 185 HB2 -0.61 0.07 0.05 -0.04 3.26 2.74 2qbwA1 HIS 185 HB3 -1.59 -0.11 -0.11 -0.04 3.20 1.34 2qbwA1 HIS 185 HD2 -0.20 -0.00 -0.11 -0.04 6.97 6.61 2qbwA1 HIS 185 HE1 -0.01 -0.03 -0.01 -0.04 7.75 7.65 2qbwA1 TYR 186 H -0.21 0.44 0.28 -0.55 8.29 8.25 2qbwA1 TYR 186 HA -0.14 0.08 0.63 -0.75 4.56 4.37 2qbwA1 TYR 186 HB2 -0.10 0.08 0.15 -0.04 3.06 3.16 2qbwA1 TYR 186 HB3 -0.05 -0.03 0.14 -0.04 2.98 3.00 2qbwA1 TYR 186 HD2 -0.03 0.07 0.04 -0.04 7.15 7.19 2qbwA1 TYR 186 HE2 0.02 0.05 -0.06 -0.04 6.85 6.81 2qbwA1 SER 187 H 0.09 0.08 0.13 -0.55 8.46 8.21 2qbwA1 SER 187 HA 0.02 0.05 0.56 -0.75 4.49 4.37 2qbwA1 SER 187 HB2 0.00 -0.02 0.12 -0.04 3.95 4.02 2qbwA1 SER 187 HB3 -0.02 0.10 0.16 -0.04 3.93 4.13 2qbwA1 PRO 188 HA -0.27 0.26 0.71 -0.51 4.44 4.63 2qbwA1 PRO 188 HB2 -0.67 -0.05 -0.02 -0.04 2.28 1.50 2qbwA1 PRO 188 HB3 -1.00 -0.03 0.12 -0.04 2.02 1.07 2qbwA1 PRO 188 HG2 -0.31 -0.04 0.01 -0.04 2.03 1.65 2qbwA1 PRO 188 HG3 -0.46 -0.00 0.06 -0.04 2.03 1.59 2qbwA1 PRO 188 HD2 -0.07 0.03 0.23 -0.04 3.68 3.83 2qbwA1 PRO 188 HD3 0.03 0.18 0.28 -0.04 3.65 4.10 2qbwA1 ILE 189 H -0.30 0.50 0.34 -0.55 8.25 8.24 2qbwA1 ILE 189 HA -0.12 0.14 0.84 -0.75 4.18 4.29 2qbwA1 ILE 189 HB -0.11 0.19 -0.11 -0.04 1.89 1.82 2qbwA1 ILE 189 HG12 -0.06 -0.02 -0.14 -0.04 1.49 1.23 2qbwA1 ILE 189 HG13 -0.06 0.03 0.11 -0.04 1.21 1.26 2qbwA1 ILE 189 HG23 -0.18 -0.01 -0.09 -0.04 0.93 0.62 2qbwA1 ILE 189 HD13 -0.03 -0.00 -0.06 -0.04 0.88 0.75 2qbwA1 SER 190 H -0.08 0.23 0.20 -0.55 8.46 8.27 2qbwA1 SER 190 HA -0.08 0.00 1.10 -0.75 4.49 4.76 2qbwA1 SER 190 HB2 -0.03 0.04 0.01 -0.04 3.95 3.93 2qbwA1 SER 190 HB3 -0.10 0.00 -0.12 -0.04 3.93 3.67 2qbwA1 ILE 191 H 0.01 0.68 0.38 -0.55 8.25 8.77 2qbwA1 ILE 191 HA 0.03 0.15 0.71 -0.75 4.18 4.32 2qbwA1 ILE 191 HB 0.08 0.06 0.08 -0.04 1.89 2.06 2qbwA1 ILE 191 HG12 0.03 0.01 -0.10 -0.04 1.49 1.38 2qbwA1 ILE 191 HG13 0.07 -0.07 -0.26 -0.04 1.21 0.92 2qbwA1 ILE 191 HG23 0.02 0.02 -0.18 -0.04 0.93 0.75 2qbwA1 ILE 191 HD13 0.04 0.01 -0.27 -0.04 0.88 0.62 2qbwA1 ASN 192 H 0.06 0.19 0.19 -0.55 8.53 8.43 2qbwA1 ASN 192 HA 0.10 0.35 1.10 -0.75 4.76 5.56 2qbwA1 ASN 192 HB2 0.04 -0.02 0.11 -0.04 2.88 2.97 2qbwA1 ASN 192 HB3 0.05 -0.01 0.03 -0.04 2.79 2.82 2qbwA1 ASN 192 HD21 0.01 0.02 -0.07 -0.04 7.03 6.95 2qbwA1 ASN 192 HD22 0.02 0.01 -0.01 -0.04 7.74 7.71 2qbwA1 TYR 193 H 0.20 0.71 0.34 -0.55 8.29 8.99 2qbwA1 TYR 193 HA 0.04 0.12 0.74 -0.75 4.56 4.71 2qbwA1 TYR 193 HB2 0.04 0.01 -0.28 -0.04 3.06 2.80 2qbwA1 TYR 193 HB3 0.07 -0.03 -0.09 -0.04 2.98 2.89 2qbwA1 TYR 193 HD2 0.04 -0.02 -0.25 -0.04 7.15 6.88 2qbwA1 TYR 193 HE2 0.02 0.02 -0.09 -0.04 6.85 6.75 2qbwA1 ARG 194 H -0.51 0.22 0.11 -0.55 8.46 7.72 2qbwA1 ARG 194 HA 0.08 0.32 1.03 -0.75 4.34 5.01 2qbwA1 ARG 194 HB2 -0.07 -0.02 -0.08 -0.04 1.90 1.69 2qbwA1 ARG 194 HB3 -0.16 0.03 0.06 -0.04 1.80 1.69 2qbwA1 ARG 194 HG2 -0.02 -0.10 -0.36 -0.04 1.67 1.15 2qbwA1 ARG 194 HG3 0.00 -0.02 -0.51 -0.04 1.67 1.11 2qbwA1 ARG 194 HD2 -0.04 -0.01 -0.14 -0.04 3.22 3.00 2qbwA1 ARG 194 HD3 -0.06 0.01 -0.10 -0.04 3.22 3.04 2qbwA1 THR 195 H 0.17 0.43 0.12 -0.55 8.28 8.45 2qbwA1 THR 195 HA 0.23 0.15 0.08 -0.75 4.39 4.09 2qbwA1 THR 195 HB 0.11 0.17 0.11 -0.04 4.32 4.67 2qbwA1 THR 195 HG23 0.16 0.02 -0.15 -0.04 1.22 1.21