============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 21 0.840 8.455 54.011 31.347 -99.200 -91.000 HIS 35 0.900 21.129 67.116 15.672 -99.200 -91.000 TRP 42 1.040 16.477 59.019 2.133 -99.200 -91.000 TRP6 42 1.020 17.361 57.400 3.606 -99.200 -91.000 TYR 44 0.840 5.640 57.337 6.831 -99.200 -91.000 PHE 54 1.000 16.426 58.594 20.844 -99.200 -91.000 HIS 93 0.900 21.981 45.110 33.547 -99.200 -91.000 PHE 94 1.000 23.819 50.321 27.991 -99.200 -91.000 PHE 116 1.000 16.421 32.634 33.094 -99.200 -91.000 PHE 125 1.000 7.880 38.927 24.583 -99.200 -91.000 TYR 127 0.840 15.754 31.959 21.187 -99.200 -91.000 TYR 159 0.840 28.760 63.456 13.944 -99.200 -91.000 PHE 165 1.000 17.729 56.300 9.279 -99.200 -91.000 PHE 167 1.000 19.101 49.744 16.135 -99.200 -91.000 PHE 181 1.000 -10.905 26.360 27.091 -99.200 -91.000 TRP 205 1.040 30.552 46.990 26.388 -99.200 -91.000 TRP6 205 1.020 30.369 49.308 25.938 -99.200 -91.000 PHE 208 1.000 35.275 52.610 24.981 -99.200 -91.000 PHE 218 1.000 29.190 55.758 18.733 -99.200 -91.000 PHE 227 1.000 13.755 44.898 2.964 -99.200 -91.000 TRP 229 1.040 18.285 35.900 8.313 -99.200 -91.000 TRP6 229 1.020 17.498 36.669 10.395 -99.200 -91.000 PHE 232 1.000 13.335 38.219 -0.306 -99.200 -91.000 PHE 255 1.000 3.126 39.011 10.895 -99.200 -91.000 HIS 258 0.900 12.351 43.477 16.407 -99.200 -91.000 HIS 286 0.900 3.486 58.066 15.606 -99.200 -91.000 TYR 319 0.840 12.131 40.540 11.652 -99.200 -91.000 TYR 325 0.840 14.956 31.224 12.898 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qx1B1 MET -10 HA -0.00 -0.04 0.13 -0.75 4.52 3.86 2qx1B1 MET -10 HB2 -0.00 -0.01 0.09 -0.04 2.15 2.18 2qx1B1 MET -10 HB3 -0.00 -0.02 0.05 -0.04 2.03 2.02 2qx1B1 MET -10 HG2 -0.00 -0.01 -0.01 -0.04 2.63 2.57 2qx1B1 MET -10 HG3 -0.00 0.01 -0.15 -0.04 2.56 2.38 2qx1B1 MET -10 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 2qx1B1 THR -9 H -0.00 0.30 0.01 -0.55 8.28 8.05 2qx1B1 THR -9 HA -0.00 0.04 0.68 -0.75 4.39 4.35 2qx1B1 THR -9 HB -0.00 0.08 -0.12 -0.04 4.32 4.24 2qx1B1 THR -9 HG23 -0.00 -0.01 -0.04 -0.04 1.22 1.13 2qx1B1 GLU -8 H -0.00 0.12 0.09 -0.55 8.60 8.26 2qx1B1 GLU -8 HA -0.00 0.08 0.36 -0.75 4.29 3.97 2qx1B1 GLU -8 HB2 0.00 0.10 -0.05 -0.04 2.09 2.09 2qx1B1 GLU -8 HB3 -0.00 -0.02 0.03 -0.04 1.99 1.96 2qx1B1 GLU -8 HG2 -0.00 -0.04 0.07 -0.04 2.34 2.32 2qx1B1 GLU -8 HG3 -0.00 -0.02 -0.26 -0.04 2.34 2.02 2qx1B1 ILE -7 H -0.00 0.15 0.18 -0.55 8.25 8.03 2qx1B1 ILE -7 HA -0.00 0.08 0.82 -0.75 4.18 4.32 2qx1B1 ILE -7 HB -0.00 -0.01 0.15 -0.04 1.89 1.99 2qx1B1 ILE -7 HG12 -0.00 0.02 0.03 -0.04 1.49 1.49 2qx1B1 ILE -7 HG13 -0.00 0.02 0.06 -0.04 1.21 1.24 2qx1B1 ILE -7 HG23 -0.00 0.05 -0.02 -0.04 0.93 0.91 2qx1B1 ILE -7 HD13 -0.00 -0.01 0.03 -0.04 0.88 0.86 2qx1B1 ALA -6 H -0.00 0.10 0.09 -0.55 8.40 8.04 2qx1B1 ALA -6 HA 0.00 0.00 0.27 -0.75 4.34 3.85 2qx1B1 ALA -6 HB3 0.00 0.01 0.04 -0.04 1.41 1.42 2qx1B1 THR -5 H 0.00 0.13 0.16 -0.55 8.28 8.02 2qx1B1 THR -5 HA 0.00 0.16 0.91 -0.75 4.39 4.70 2qx1B1 THR -5 HB 0.00 -0.05 0.18 -0.04 4.32 4.41 2qx1B1 THR -5 HG23 0.00 0.03 -0.02 -0.04 1.22 1.19 2qx1B1 THR -4 H 0.00 0.16 0.08 -0.55 8.28 7.98 2qx1B1 THR -4 HA 0.00 0.17 0.90 -0.75 4.39 4.72 2qx1B1 THR -4 HB 0.00 -0.00 0.17 -0.04 4.32 4.45 2qx1B1 THR -4 HG23 0.00 -0.03 -0.13 -0.04 1.22 1.03 2qx1B1 SER -3 H 0.00 0.24 0.21 -0.55 8.46 8.36 2qx1B1 SER -3 HA 0.00 0.17 0.47 -0.75 4.49 4.38 2qx1B1 SER -3 HB2 0.00 -0.08 -0.30 -0.04 3.95 3.53 2qx1B1 SER -3 HB3 0.00 -0.01 -0.06 -0.04 3.93 3.82 2qx1B1 GLY -2 H 0.00 0.62 0.04 -0.55 8.43 8.55 2qx1B1 GLY -2 HA2 0.00 0.09 0.85 -0.51 4.01 4.44 2qx1B1 GLY -2 HA3 0.00 0.16 0.37 -0.51 4.01 4.03 2qx1B1 ALA -1 H -0.00 0.14 0.16 -0.55 8.40 8.15 2qx1B1 ALA -1 HA -0.00 0.02 0.49 -0.75 4.34 4.09 2qx1B1 ALA -1 HB3 -0.01 0.00 0.12 -0.04 1.41 1.49 2qx1B1 ARG 1 H -0.00 0.08 0.20 -0.55 8.46 8.19 2qx1B1 ARG 1 HA 0.01 0.19 0.61 -0.75 4.34 4.38 2qx1B1 ARG 1 HB2 0.01 -0.04 0.14 -0.04 1.90 1.97 2qx1B1 ARG 1 HB3 0.01 -0.01 0.08 -0.04 1.80 1.85 2qx1B1 ARG 1 HG2 0.00 0.10 0.02 -0.04 1.67 1.75 2qx1B1 ARG 1 HG3 0.01 -0.04 0.04 -0.04 1.67 1.64 2qx1B1 ARG 1 HD2 0.01 0.04 0.02 -0.04 3.22 3.25 2qx1B1 ARG 1 HD3 0.01 0.03 -0.01 -0.04 3.22 3.21 2qx1B1 SER 2 H -0.00 0.06 -0.03 -0.55 8.46 7.94 2qx1B1 SER 2 HA 0.02 0.12 0.93 -0.75 4.49 4.82 2qx1B1 SER 2 HB2 -0.02 0.32 0.07 -0.04 3.95 4.28 2qx1B1 SER 2 HB3 0.02 -0.06 -0.52 -0.04 3.93 3.32 2qx1B1 VAL 3 H 0.02 0.19 0.22 -0.55 8.24 8.12 2qx1B1 VAL 3 HA 0.01 0.28 0.96 -0.75 4.13 4.63 2qx1B1 VAL 3 HB 0.01 -0.00 -0.07 -0.04 2.12 2.01 2qx1B1 VAL 3 HG13 0.01 -0.00 -0.41 -0.04 0.97 0.52 2qx1B1 VAL 3 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 2qx1B1 GLY 4 H 0.02 0.72 0.32 -0.55 8.43 8.93 2qx1B1 GLY 4 HA2 0.03 0.08 0.68 -0.51 4.01 4.29 2qx1B1 GLY 4 HA3 0.03 0.11 0.20 -0.51 4.01 3.84 2qx1B1 LEU 5 H 0.04 0.28 0.07 -0.55 8.37 8.20 2qx1B1 LEU 5 HA 0.04 0.14 0.80 -0.75 4.35 4.57 2qx1B1 LEU 5 HB2 0.05 0.15 0.14 -0.04 1.64 1.94 2qx1B1 LEU 5 HB3 0.06 -0.05 0.02 -0.04 1.64 1.63 2qx1B1 LEU 5 HG 0.04 -0.02 -0.05 -0.04 1.64 1.58 2qx1B1 LEU 5 HD13 0.09 0.02 -0.06 -0.04 0.93 0.95 2qx1B1 LEU 5 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 2qx1B1 LEU 6 H 0.02 0.72 0.35 -0.55 8.37 8.92 2qx1B1 LEU 6 HA 0.02 0.09 0.42 -0.75 4.35 4.12 2qx1B1 LEU 6 HB2 0.02 -0.01 0.10 -0.04 1.64 1.71 2qx1B1 LEU 6 HB3 0.01 0.05 0.02 -0.04 1.64 1.68 2qx1B1 LEU 6 HG 0.01 -0.06 -0.11 -0.04 1.64 1.44 2qx1B1 LEU 6 HD13 0.01 0.01 -0.07 -0.04 0.93 0.83 2qx1B1 LEU 6 HD23 0.01 0.03 -0.17 -0.04 0.89 0.72 2qx1B1 SER 7 H 0.03 0.21 0.07 -0.55 8.46 8.23 2qx1B1 SER 7 HA 0.02 -0.14 0.52 -0.75 4.49 4.14 2qx1B1 SER 7 HB2 0.02 0.05 -0.03 -0.04 3.95 3.94 2qx1B1 SER 7 HB3 0.02 0.22 -0.41 -0.04 3.93 3.72 2qx1B1 VAL 8 H 0.02 0.26 0.11 -0.55 8.24 8.08 2qx1B1 VAL 8 HA 0.03 0.28 0.98 -0.75 4.13 4.68 2qx1B1 VAL 8 HB 0.03 -0.02 -0.10 -0.04 2.12 1.99 2qx1B1 VAL 8 HG13 0.01 -0.01 -0.18 -0.04 0.97 0.75 2qx1B1 VAL 8 HG23 -0.00 0.02 -0.09 -0.04 0.95 0.83 2qx1B1 GLY 9 H 0.02 0.58 0.27 -0.55 8.43 8.76 2qx1B1 GLY 9 HA2 0.02 0.16 0.76 -0.51 4.01 4.44 2qx1B1 GLY 9 HA3 0.03 -0.02 0.24 -0.51 4.01 3.75 2qx1B1 ALA 10 H 0.03 0.22 0.16 -0.55 8.40 8.27 2qx1B1 ALA 10 HA 0.04 0.14 0.98 -0.75 4.34 4.75 2qx1B1 ALA 10 HB3 0.00 0.01 0.03 -0.04 1.41 1.42 2qx1B1 TYR 11 H 0.11 0.69 0.34 -0.55 8.29 8.88 2qx1B1 TYR 11 HA 0.01 0.14 0.45 -0.75 4.56 4.40 2qx1B1 TYR 11 HB2 0.01 0.12 -0.15 -0.04 3.06 2.99 2qx1B1 TYR 11 HB3 0.01 -0.06 0.06 -0.04 2.98 2.95 2qx1B1 TYR 11 HD2 0.02 -0.01 -0.10 -0.04 7.15 7.02 2qx1B1 TYR 11 HE2 0.02 -0.04 -0.11 -0.04 6.85 6.68 2qx1B1 ARG 12 H -0.46 0.27 0.07 -0.55 8.46 7.78 2qx1B1 ARG 12 HA -0.20 0.16 1.00 -0.75 4.34 4.54 2qx1B1 ARG 12 HB2 -0.16 0.01 0.09 -0.04 1.90 1.79 2qx1B1 ARG 12 HB3 -0.10 0.11 0.06 -0.04 1.80 1.84 2qx1B1 ARG 12 HG2 -0.04 0.05 -0.01 -0.04 1.67 1.62 2qx1B1 ARG 12 HG3 -0.07 -0.14 -0.46 -0.04 1.67 0.96 2qx1B1 ARG 12 HD2 -0.07 -0.02 -0.06 -0.04 3.22 3.03 2qx1B1 ARG 12 HD3 -0.05 0.06 -0.03 -0.04 3.22 3.16 2qx1B1 PRO 13 HA -0.12 -0.01 0.34 -0.51 4.44 4.14 2qx1B1 PRO 13 HB2 0.06 0.23 -0.33 -0.04 2.28 2.20 2qx1B1 PRO 13 HB3 0.10 -0.16 0.07 -0.04 2.02 1.99 2qx1B1 PRO 13 HG2 0.11 -0.02 -0.28 -0.04 2.03 1.80 2qx1B1 PRO 13 HG3 0.19 -0.04 -0.06 -0.04 2.03 2.08 2qx1B1 PRO 13 HD2 -0.01 0.28 0.03 -0.04 3.68 3.94 2qx1B1 PRO 13 HD3 -0.04 0.12 0.09 -0.04 3.65 3.78 2qx1B1 GLU 14 H 0.02 0.00 0.17 -0.55 8.60 8.25 2qx1B1 GLU 14 HA -0.05 0.23 0.28 -0.75 4.29 4.00 2qx1B1 GLU 14 HB2 -0.00 0.04 0.10 -0.04 2.09 2.18 2qx1B1 GLU 14 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 2qx1B1 GLU 14 HG2 0.04 -0.03 0.07 -0.04 2.34 2.37 2qx1B1 GLU 14 HG3 0.03 -0.05 0.02 -0.04 2.34 2.30 2qx1B1 ARG 15 H 0.04 0.01 -0.08 -0.55 8.46 7.88 2qx1B1 ARG 15 HA 0.02 0.03 0.50 -0.75 4.34 4.13 2qx1B1 ARG 15 HB2 0.06 -0.04 0.05 -0.04 1.90 1.92 2qx1B1 ARG 15 HB3 0.09 0.14 0.13 -0.04 1.80 2.11 2qx1B1 ARG 15 HG2 0.14 -0.01 -0.12 -0.04 1.67 1.64 2qx1B1 ARG 15 HG3 0.04 -0.04 -0.39 -0.04 1.67 1.24 2qx1B1 ARG 15 HD2 0.02 0.05 -0.05 -0.04 3.22 3.20 2qx1B1 ARG 15 HD3 0.06 -0.04 -0.05 -0.04 3.22 3.15 2qx1B1 VAL 16 H -0.02 0.14 0.25 -0.55 8.24 8.06 2qx1B1 VAL 16 HA -0.05 0.23 0.85 -0.75 4.13 4.41 2qx1B1 VAL 16 HB -0.04 -0.05 0.16 -0.04 2.12 2.15 2qx1B1 VAL 16 HG13 -0.05 -0.02 -0.16 -0.04 0.97 0.69 2qx1B1 VAL 16 HG23 -0.04 0.06 -0.03 -0.04 0.95 0.90 2qx1B1 VAL 17 H -0.13 0.88 0.30 -0.55 8.24 8.74 2qx1B1 VAL 17 HA -0.13 0.09 0.90 -0.75 4.13 4.24 2qx1B1 VAL 17 HB -0.61 0.07 0.11 -0.04 2.12 1.65 2qx1B1 VAL 17 HG13 -0.35 0.01 -0.11 -0.04 0.97 0.49 2qx1B1 VAL 17 HG23 -0.37 0.00 -0.20 -0.04 0.95 0.35 2qx1B1 THR 18 H -0.07 0.16 0.12 -0.55 8.28 7.94 2qx1B1 THR 18 HA -0.03 0.18 0.57 -0.75 4.39 4.35 2qx1B1 THR 18 HB -0.03 -0.05 0.21 -0.04 4.32 4.41 2qx1B1 THR 18 HG23 -0.03 0.05 0.05 -0.04 1.22 1.25 2qx1B1 ASN 19 H -0.01 0.40 0.29 -0.55 8.53 8.66 2qx1B1 ASN 19 HA -0.01 0.14 0.48 -0.75 4.76 4.62 2qx1B1 ASN 19 HB2 -0.00 -0.03 0.20 -0.04 2.88 3.01 2qx1B1 ASN 19 HB3 -0.01 -0.10 -0.02 -0.04 2.79 2.62 2qx1B1 ASN 19 HD21 0.07 0.25 -0.03 -0.04 7.03 7.28 2qx1B1 ASN 19 HD22 0.05 -0.04 0.18 -0.04 7.74 7.88 2qx1B1 ASP 20 H -0.04 0.09 -0.19 -0.55 8.40 7.71 2qx1B1 ASP 20 HA -0.06 0.05 0.35 -0.75 4.63 4.22 2qx1B1 ASP 20 HB2 -0.05 0.03 0.01 -0.04 2.71 2.66 2qx1B1 ASP 20 HB3 -0.04 0.08 0.03 -0.04 2.70 2.72 2qx1B1 GLU 21 H -0.08 0.05 -0.30 -0.55 8.60 7.73 2qx1B1 GLU 21 HA -0.16 0.10 0.36 -0.75 4.29 3.83 2qx1B1 GLU 21 HB2 -0.07 -0.10 0.08 -0.04 2.09 1.97 2qx1B1 GLU 21 HB3 -0.10 0.10 0.01 -0.04 1.99 1.97 2qx1B1 GLU 21 HG2 -0.03 0.05 -0.13 -0.04 2.34 2.19 2qx1B1 GLU 21 HG3 -0.03 0.00 0.01 -0.04 2.34 2.28 2qx1B1 ILE 22 H -0.09 0.39 -0.21 -0.55 8.25 7.79 2qx1B1 ILE 22 HA -0.04 0.06 0.29 -0.75 4.18 3.74 2qx1B1 ILE 22 HB -0.01 0.01 0.08 -0.04 1.89 1.94 2qx1B1 ILE 22 HG12 -0.10 -0.02 -0.09 -0.04 1.49 1.25 2qx1B1 ILE 22 HG13 0.02 0.04 -0.11 -0.04 1.21 1.12 2qx1B1 ILE 22 HG23 0.15 -0.01 -0.28 -0.04 0.93 0.74 2qx1B1 ILE 22 HD13 0.17 0.01 -0.11 -0.04 0.88 0.91 2qx1B1 CYS 23 H -0.07 0.65 -0.24 -0.55 8.50 8.29 2qx1B1 CYS 23 HA -0.03 0.01 0.10 -0.75 4.58 3.91 2qx1B1 GLN 24 H -0.20 0.40 -0.36 -0.55 8.47 7.77 2qx1B1 GLN 24 HA -0.06 0.02 0.36 -0.75 4.36 3.92 2qx1B1 HIS 25 H -0.17 0.22 -0.50 -0.55 8.41 7.41 2qx1B1 HIS 25 HA -0.07 0.12 0.82 -0.75 4.63 4.75 2qx1B1 HIS 25 HB2 -0.10 0.10 0.03 -0.04 3.26 3.25 2qx1B1 HIS 25 HB3 -0.19 -0.08 0.09 -0.04 3.20 2.98 2qx1B1 HIS 25 HD2 -0.02 -0.06 -0.03 -0.04 6.97 6.82 2qx1B1 HIS 25 HE1 -0.01 -0.06 -0.06 -0.04 7.75 7.58 2qx1B1 ILE 26 H -0.02 0.12 -0.19 -0.55 8.25 7.61 2qx1B1 ILE 26 HA 0.00 0.14 0.53 -0.75 4.18 4.10 2qx1B1 ASP 27 H -0.07 0.12 0.06 -0.55 8.40 7.96 2qx1B1 ASP 27 HA -0.07 0.22 0.80 -0.75 4.63 4.82 2qx1B1 SER 28 H -0.12 0.27 -0.05 -0.55 8.46 8.01 2qx1B1 SER 28 HA -0.39 0.13 0.54 -0.75 4.49 4.02 2qx1B1 SER 29 H -0.10 0.27 0.15 -0.55 8.46 8.24 2qx1B1 SER 29 HA -0.03 0.14 0.30 -0.75 4.49 4.15 2qx1B1 SER 29 HB2 0.01 0.03 0.18 -0.04 3.95 4.13 2qx1B1 SER 29 HB3 0.00 0.22 -0.18 -0.04 3.93 3.93 2qx1B1 ASP 30 H -0.00 0.22 0.09 -0.55 8.40 8.16 2qx1B1 ASP 30 HA 0.01 0.08 0.42 -0.75 4.63 4.39 2qx1B1 ASP 30 HB2 -0.01 0.03 0.15 -0.04 2.71 2.84 2qx1B1 ASP 30 HB3 -0.00 -0.05 0.16 -0.04 2.70 2.77 2qx1B1 GLU 31 H 0.04 0.12 -0.06 -0.55 8.60 8.16 2qx1B1 GLU 31 HA 0.08 0.10 0.34 -0.75 4.29 4.05 2qx1B1 GLU 31 HB2 0.04 0.02 0.10 -0.04 2.09 2.21 2qx1B1 GLU 31 HB3 0.08 -0.03 0.03 -0.04 1.99 2.04 2qx1B1 GLU 31 HG2 0.04 0.04 -0.04 -0.04 2.34 2.34 2qx1B1 GLU 31 HG3 0.04 0.01 -0.20 -0.04 2.34 2.15 2qx1B1 TRP 32 H 0.23 0.05 -0.33 -0.55 7.97 7.37 2qx1B1 TRP 32 HA -0.05 0.07 0.26 -0.75 4.62 4.14 2qx1B1 TRP 32 HB2 -0.06 -0.03 0.05 -0.04 3.23 3.15 2qx1B1 TRP 32 HB3 -0.12 0.00 0.09 -0.04 3.23 3.17 2qx1B1 TRP 32 HD1 -0.03 -0.00 -0.01 -0.04 7.22 7.14 2qx1B1 TRP 32 HE1 -0.02 0.02 0.01 -0.04 10.20 10.17 2qx1B1 TRP 32 HE3 -0.38 0.01 -0.50 -0.04 7.59 6.68 2qx1B1 TRP 32 HZ2 0.01 0.00 0.03 -0.04 7.44 7.45 2qx1B1 TRP 32 HZ3 -0.33 -0.00 -0.05 -0.04 7.13 6.71 2qx1B1 TRP 32 HH2 0.13 0.03 0.05 -0.04 7.19 7.36 2qx1B1 ILE 33 H 0.16 0.41 -0.13 -0.55 8.25 8.15 2qx1B1 ILE 33 HA -0.08 0.05 0.54 -0.75 4.18 3.93 2qx1B1 ILE 33 HB -0.00 0.13 0.13 -0.04 1.89 2.11 2qx1B1 ILE 33 HG12 -0.02 0.30 0.11 -0.04 1.49 1.84 2qx1B1 ILE 33 HG13 -0.12 -0.02 -0.02 -0.04 1.21 1.01 2qx1B1 ILE 33 HG23 -0.16 -0.02 -0.07 -0.04 0.93 0.64 2qx1B1 ILE 33 HD13 -0.61 -0.03 -0.08 -0.04 0.88 0.12 2qx1B1 TYR 34 H 0.12 0.50 0.04 -0.55 8.29 8.39 2qx1B1 TYR 34 HA -0.05 0.15 0.35 -0.75 4.56 4.26 2qx1B1 TYR 34 HB2 -0.03 0.03 0.11 -0.04 3.06 3.12 2qx1B1 TYR 34 HB3 -0.04 0.03 0.11 -0.04 2.98 3.04 2qx1B1 TYR 34 HD2 -0.05 0.08 -0.24 -0.04 7.15 6.89 2qx1B1 TYR 34 HE2 -0.06 0.03 -0.06 -0.04 6.85 6.72 2qx1B1 THR 35 H -0.08 0.43 -0.28 -0.55 8.28 7.80 2qx1B1 THR 35 HA -0.24 0.12 0.38 -0.75 4.39 3.89 2qx1B1 THR 35 HB -0.14 -0.02 0.03 -0.04 4.32 4.15 2qx1B1 THR 35 HG23 0.05 -0.00 -0.03 -0.04 1.22 1.19 2qx1B1 ARG 36 H -0.28 0.28 -0.22 -0.55 8.46 7.70 2qx1B1 ARG 36 HA -0.24 0.17 0.82 -0.75 4.34 4.33 2qx1B1 ARG 36 HB2 -0.57 0.18 0.20 -0.04 1.90 1.67 2qx1B1 ARG 36 HB3 -0.28 -0.06 0.07 -0.04 1.80 1.48 2qx1B1 ARG 36 HG2 -0.43 -0.04 0.06 -0.04 1.67 1.21 2qx1B1 ARG 36 HG3 -0.60 -0.02 -0.08 -0.04 1.67 0.93 2qx1B1 ARG 36 HD2 -2.63 0.14 0.06 -0.04 3.22 0.75 2qx1B1 ARG 36 HD3 -1.11 -0.04 0.04 -0.04 3.22 2.07 2qx1B1 THR 37 H -0.17 0.18 -0.09 -0.55 8.28 7.65 2qx1B1 THR 37 HA -0.01 0.11 1.05 -0.75 4.39 4.79 2qx1B1 THR 37 HB 0.04 -0.00 0.04 -0.04 4.32 4.35 2qx1B1 THR 37 HG23 0.20 -0.00 -0.12 -0.04 1.22 1.25 2qx1B1 GLY 38 H -0.25 0.33 0.15 -0.55 8.43 8.12 2qx1B1 GLY 38 HA2 -0.52 0.18 0.36 -0.51 4.01 3.53 2qx1B1 GLY 38 HA3 -0.19 0.00 0.76 -0.51 4.01 4.08 2qx1B1 ILE 39 H -0.06 0.02 -0.12 -0.55 8.25 7.54 2qx1B1 ILE 39 HA -0.02 0.16 0.41 -0.75 4.18 3.99 2qx1B1 ILE 39 HB 0.07 -0.03 -0.06 -0.04 1.89 1.82 2qx1B1 ILE 39 HG12 -0.01 0.04 -0.13 -0.04 1.49 1.35 2qx1B1 ILE 39 HG13 -0.00 -0.18 -0.25 -0.04 1.21 0.74 2qx1B1 ILE 39 HG23 0.05 0.05 -0.23 -0.04 0.93 0.76 2qx1B1 ILE 39 HD13 0.08 0.04 0.01 -0.04 0.88 0.97 2qx1B1 LYS 40 H 0.00 0.43 0.29 -0.55 8.42 8.59 2qx1B1 LYS 40 HA 0.09 0.05 0.91 -0.75 4.32 4.63 2qx1B1 LYS 40 HB2 -0.13 0.43 0.36 -0.04 1.87 2.49 2qx1B1 LYS 40 HB3 0.09 -0.11 0.06 -0.04 1.79 1.79 2qx1B1 LYS 40 HG2 0.14 0.00 -0.12 -0.04 1.46 1.45 2qx1B1 LYS 40 HG3 -0.04 0.05 0.03 -0.04 1.46 1.45 2qx1B1 LYS 40 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 2qx1B1 LYS 40 HD3 -0.13 -0.09 0.03 -0.04 1.68 1.45 2qx1B1 LYS 40 HE2 -0.28 -0.03 -0.01 -0.04 2.99 2.63 2qx1B1 LYS 40 HE3 -0.92 -0.01 -0.02 -0.04 2.99 1.99 2qx1B1 THR 41 H 0.12 0.48 0.38 -0.55 8.28 8.71 2qx1B1 THR 41 HA 0.01 0.08 0.77 -0.75 4.39 4.51 2qx1B1 THR 41 HB 0.01 -0.03 -0.09 -0.04 4.32 4.17 2qx1B1 THR 41 HG23 0.07 -0.03 -0.11 -0.04 1.22 1.11 2qx1B1 ARG 42 H -0.07 0.47 0.12 -0.55 8.46 8.42 2qx1B1 ARG 42 HA 0.02 0.15 0.16 -0.75 4.34 3.92 2qx1B1 ARG 42 HB2 0.06 0.14 -0.20 -0.04 1.90 1.86 2qx1B1 ARG 42 HB3 0.02 -0.01 -0.42 -0.04 1.80 1.35 2qx1B1 ARG 42 HG2 -0.22 -0.06 -0.45 -0.04 1.67 0.90 2qx1B1 ARG 42 HG3 0.15 0.11 -0.25 -0.04 1.67 1.64 2qx1B1 ARG 42 HD2 -0.25 0.21 0.01 -0.04 3.22 3.15 2qx1B1 ARG 42 HD3 -0.63 -0.06 -0.14 -0.04 3.22 2.34 2qx1B1 ARG 43 H 0.06 0.27 0.15 -0.55 8.46 8.39 2qx1B1 ARG 43 HA 0.00 0.31 1.00 -0.75 4.34 4.91 2qx1B1 ARG 43 HB2 0.05 -0.01 0.16 -0.04 1.90 2.06 2qx1B1 ARG 43 HB3 0.02 0.18 -0.06 -0.04 1.80 1.90 2qx1B1 ARG 43 HG2 0.01 -0.12 -0.14 -0.04 1.67 1.38 2qx1B1 ARG 43 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.65 2qx1B1 ARG 43 HD2 -0.04 0.37 -0.15 -0.04 3.22 3.36 2qx1B1 ARG 43 HD3 -0.03 -0.10 -0.22 -0.04 3.22 2.84 2qx1B1 PHE 44 H 0.16 0.49 0.21 -0.55 8.34 8.65 2qx1B1 PHE 44 HA 0.06 0.01 0.88 -0.75 4.62 4.82 2qx1B1 PHE 44 HB2 0.05 0.02 0.01 -0.04 3.15 3.19 2qx1B1 PHE 44 HB3 0.06 0.07 -0.04 -0.04 3.06 3.11 2qx1B1 PHE 44 HD2 0.06 0.06 -0.22 -0.04 7.28 7.14 2qx1B1 PHE 44 HE2 0.08 0.12 -0.02 -0.04 7.38 7.53 2qx1B1 PHE 44 HZ 0.09 0.12 -0.04 -0.04 7.32 7.45 2qx1B1 ALA 45 H 0.11 0.05 0.14 -0.55 8.40 8.16 2qx1B1 ALA 45 HA 0.13 0.03 0.59 -0.75 4.34 4.33 2qx1B1 ALA 45 HB3 0.11 0.00 0.06 -0.04 1.41 1.54 2qx1B1 ALA 46 H 0.10 0.02 0.17 -0.55 8.40 8.15 2qx1B1 ALA 46 HA 0.08 0.18 0.58 -0.75 4.34 4.42 2qx1B1 ALA 46 HB3 0.07 -0.01 0.13 -0.04 1.41 1.56 2qx1B1 ASP 47 H 0.05 0.14 0.16 -0.55 8.40 8.20 2qx1B1 ASP 47 HA 0.03 0.16 0.33 -0.75 4.63 4.40 2qx1B1 ASP 47 HB2 0.03 -0.06 0.14 -0.04 2.71 2.78 2qx1B1 ASP 47 HB3 0.02 0.06 -0.01 -0.04 2.70 2.74 2qx1B1 ASP 48 H 0.04 0.01 -0.10 -0.55 8.40 7.79 2qx1B1 ASP 48 HA 0.02 0.19 0.54 -0.75 4.63 4.63 2qx1B1 ASP 48 HB2 0.02 0.03 0.09 -0.04 2.71 2.81 2qx1B1 ASP 48 HB3 0.02 0.02 0.05 -0.04 2.70 2.75 2qx1B1 GLU 49 H 0.05 0.18 -0.51 -0.55 8.60 7.77 2qx1B1 GLU 49 HA 0.04 0.06 0.63 -0.75 4.29 4.25 2qx1B1 GLU 49 HB2 0.09 0.12 0.02 -0.04 2.09 2.28 2qx1B1 GLU 49 HB3 0.08 -0.03 0.02 -0.04 1.99 2.02 2qx1B1 GLU 49 HG2 0.06 0.07 -0.08 -0.04 2.34 2.35 2qx1B1 GLU 49 HG3 0.08 -0.10 -0.03 -0.04 2.34 2.25 2qx1B1 SER 50 H 0.03 0.05 0.21 -0.55 8.46 8.21 2qx1B1 SER 50 HA 0.09 0.31 0.73 -0.75 4.49 4.86 2qx1B1 SER 50 HB2 0.07 -0.11 0.18 -0.04 3.95 4.05 2qx1B1 SER 50 HB3 0.06 0.27 -0.05 -0.04 3.93 4.17 2qx1B1 ALA 51 H 0.03 0.30 0.12 -0.55 8.40 8.31 2qx1B1 ALA 51 HA 0.03 0.10 0.32 -0.75 4.34 4.04 2qx1B1 ALA 51 HB3 -0.02 0.02 -0.14 -0.04 1.41 1.23 2qx1B1 ALA 52 H 0.05 0.09 -0.18 -0.55 8.40 7.82 2qx1B1 ALA 52 HA -0.03 0.11 0.39 -0.75 4.34 4.06 2qx1B1 ALA 52 HB3 0.02 0.03 -0.02 -0.04 1.41 1.40 2qx1B1 SER 53 H 0.00 0.00 -0.23 -0.55 8.46 7.70 2qx1B1 SER 53 HA -0.05 0.16 0.41 -0.75 4.49 4.25 2qx1B1 SER 53 HB2 -0.05 0.11 0.04 -0.04 3.95 4.00 2qx1B1 SER 53 HB3 -0.01 0.07 0.11 -0.04 3.93 4.06 2qx1B1 MET 54 H -0.03 0.58 -0.07 -0.55 8.47 8.40 2qx1B1 MET 54 HA -0.39 0.06 0.31 -0.75 4.52 3.75 2qx1B1 MET 54 HB2 0.06 -0.00 0.01 -0.04 2.15 2.18 2qx1B1 MET 54 HB3 0.17 0.01 -0.11 -0.04 2.03 2.06 2qx1B1 MET 54 HG2 0.33 0.01 -0.06 -0.04 2.63 2.86 2qx1B1 MET 54 HG3 0.09 0.02 -0.01 -0.04 2.56 2.62 2qx1B1 MET 54 HE3 0.09 -0.03 -0.32 -0.04 2.10 1.80 2qx1B1 ALA 55 H -0.02 0.44 -0.41 -0.55 8.40 7.86 2qx1B1 ALA 55 HA -0.00 -0.03 0.35 -0.75 4.34 3.91 2qx1B1 ALA 55 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 2qx1B1 THR 56 H -0.06 0.49 -0.29 -0.55 8.28 7.87 2qx1B1 THR 56 HA -0.04 0.04 0.41 -0.75 4.39 4.04 2qx1B1 THR 56 HB -0.07 0.11 0.18 -0.04 4.32 4.51 2qx1B1 THR 56 HG23 -0.04 0.00 -0.17 -0.04 1.22 0.97 2qx1B1 GLU 57 H -0.16 0.48 -0.11 -0.55 8.60 8.27 2qx1B1 GLU 57 HA -0.09 0.04 0.26 -0.75 4.29 3.75 2qx1B1 GLU 57 HB2 -0.35 -0.01 0.05 -0.04 2.09 1.74 2qx1B1 GLU 57 HB3 -0.55 0.06 0.02 -0.04 1.99 1.48 2qx1B1 GLU 57 HG2 -0.33 -0.05 -0.04 -0.04 2.34 1.87 2qx1B1 GLU 57 HG3 -0.02 0.05 -0.11 -0.04 2.34 2.21 2qx1B1 ALA 58 H -0.05 0.37 -0.47 -0.55 8.40 7.71 2qx1B1 ALA 58 HA 0.06 0.09 0.15 -0.75 4.34 3.88 2qx1B1 ALA 58 HB3 0.04 -0.00 -0.07 -0.04 1.41 1.34 2qx1B1 CYS 59 H -0.01 0.59 -0.11 -0.55 8.50 8.43 2qx1B1 CYS 59 HA 0.01 -0.05 0.34 -0.75 4.58 4.13 2qx1B1 CYS 59 HB2 -0.02 0.20 0.16 -0.04 2.97 3.27 2qx1B1 CYS 59 HB3 -0.01 -0.02 -0.07 -0.04 2.97 2.83 2qx1B1 ARG 60 H -0.01 0.59 -0.19 -0.55 8.46 8.29 2qx1B1 ARG 60 HA -0.00 -0.00 0.18 -0.75 4.34 3.75 2qx1B1 ARG 60 HB2 -0.02 0.10 0.05 -0.04 1.90 1.99 2qx1B1 ARG 60 HB3 -0.00 -0.01 -0.07 -0.04 1.80 1.67 2qx1B1 ARG 60 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 2qx1B1 ARG 60 HG3 -0.02 0.04 -0.04 -0.04 1.67 1.61 2qx1B1 ARG 60 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 2qx1B1 ARG 60 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2qx1B1 ARG 61 H 0.01 0.32 -0.63 -0.55 8.46 7.61 2qx1B1 ARG 61 HA 0.02 0.06 0.51 -0.75 4.34 4.17 2qx1B1 ARG 61 HB2 0.04 0.09 0.09 -0.04 1.90 2.08 2qx1B1 ARG 61 HB3 0.03 -0.06 0.09 -0.04 1.80 1.82 2qx1B1 ARG 61 HG2 0.04 -0.05 0.03 -0.04 1.67 1.64 2qx1B1 ARG 61 HG3 0.03 0.03 -0.00 -0.04 1.67 1.69 2qx1B1 ARG 61 HD2 0.10 0.04 -0.07 -0.04 3.22 3.24 2qx1B1 ARG 61 HD3 0.07 -0.02 0.10 -0.04 3.22 3.33 2qx1B1 ALA 62 H 0.02 0.51 0.01 -0.55 8.40 8.39 2qx1B1 ALA 62 HA 0.02 0.04 0.05 -0.75 4.34 3.70 2qx1B1 ALA 62 HB3 0.02 0.01 -0.12 -0.04 1.41 1.28 2qx1B1 LEU 63 H 0.01 0.65 -0.22 -0.55 8.37 8.27 2qx1B1 LEU 63 HA 0.01 -0.02 0.21 -0.75 4.35 3.79 2qx1B1 LEU 63 HB2 0.00 0.09 -0.05 -0.04 1.64 1.64 2qx1B1 LEU 63 HB3 0.00 0.16 -0.21 -0.04 1.64 1.55 2qx1B1 LEU 63 HG 0.00 0.04 -0.16 -0.04 1.64 1.47 2qx1B1 LEU 63 HD13 -0.01 -0.04 -0.28 -0.04 0.93 0.55 2qx1B1 LEU 63 HD23 -0.00 0.01 -0.25 -0.04 0.89 0.60 2qx1B1 SER 64 H 0.01 0.39 -0.29 -0.55 8.46 8.02 2qx1B1 SER 64 HA 0.01 0.01 0.45 -0.75 4.49 4.20 2qx1B1 SER 64 HB2 0.01 0.20 0.33 -0.04 3.95 4.45 2qx1B1 SER 64 HB3 0.01 0.01 0.09 -0.04 3.93 4.00 2qx1B1 ASN 65 H 0.01 0.79 -0.01 -0.55 8.53 8.77 2qx1B1 ASN 65 HA 0.01 0.02 0.50 -0.75 4.76 4.53 2qx1B1 ASN 65 HB2 0.02 0.01 0.14 -0.04 2.88 3.00 2qx1B1 ASN 65 HB3 0.01 -0.09 0.10 -0.04 2.79 2.77 2qx1B1 ASN 65 HD21 0.02 -0.15 0.10 -0.04 7.03 6.95 2qx1B1 ASN 65 HD22 0.02 0.50 0.21 -0.04 7.74 8.42 2qx1B1 ALA 66 H 0.01 0.77 -0.11 -0.55 8.40 8.53 2qx1B1 ALA 66 HA 0.01 0.13 0.55 -0.75 4.34 4.28 2qx1B1 ALA 66 HB3 0.01 -0.06 -0.03 -0.04 1.41 1.29 2qx1B1 GLY 67 H 0.01 0.34 -0.61 -0.55 8.43 7.62 2qx1B1 GLY 67 HA2 0.01 0.04 0.32 -0.51 4.01 3.86 2qx1B1 GLY 67 HA3 0.01 -0.00 0.41 -0.51 4.01 3.91 2qx1B1 LEU 68 H 0.00 0.78 0.05 -0.55 8.37 8.66 2qx1B1 LEU 68 HA 0.00 0.11 0.85 -0.75 4.35 4.56 2qx1B1 LEU 68 HB2 0.00 -0.04 -0.13 -0.04 1.64 1.43 2qx1B1 LEU 68 HB3 0.00 -0.08 0.00 -0.04 1.64 1.52 2qx1B1 LEU 68 HG 0.00 0.24 -0.60 -0.04 1.64 1.24 2qx1B1 LEU 68 HD13 0.00 -0.03 -0.15 -0.04 0.93 0.71 2qx1B1 LEU 68 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 2qx1B1 SER 69 H -0.00 0.08 0.08 -0.55 8.46 8.08 2qx1B1 SER 69 HA -0.00 0.25 0.75 -0.75 4.49 4.74 2qx1B1 SER 69 HB2 -0.00 -0.05 0.17 -0.04 3.95 4.02 2qx1B1 SER 69 HB3 -0.00 0.11 0.05 -0.04 3.93 4.04 2qx1B1 ALA 70 H -0.00 0.23 0.11 -0.55 8.40 8.18 2qx1B1 ALA 70 HA -0.01 0.10 0.43 -0.75 4.34 4.10 2qx1B1 ALA 70 HB3 -0.01 0.03 -0.03 -0.04 1.41 1.35 2qx1B1 ALA 71 H -0.00 0.04 -0.20 -0.55 8.40 7.69 2qx1B1 ALA 71 HA -0.00 0.10 0.28 -0.75 4.34 3.97 2qx1B1 ALA 71 HB3 -0.00 0.00 0.01 -0.04 1.41 1.38 2qx1B1 ASP 72 H -0.00 0.20 -0.59 -0.55 8.40 7.46 2qx1B1 ASP 72 HA -0.00 0.10 0.42 -0.75 4.63 4.40 2qx1B1 ASP 72 HB2 -0.00 0.12 -0.02 -0.04 2.71 2.77 2qx1B1 ASP 72 HB3 -0.00 0.01 0.07 -0.04 2.70 2.73 2qx1B1 ILE 73 H -0.01 0.50 -0.41 -0.55 8.25 7.78 2qx1B1 ILE 73 HA -0.01 0.11 0.64 -0.75 4.18 4.17 2qx1B1 ILE 73 HB -0.01 0.13 0.08 -0.04 1.89 2.05 2qx1B1 ILE 73 HG12 -0.01 0.08 -0.13 -0.04 1.49 1.39 2qx1B1 ILE 73 HG13 -0.01 -0.07 -0.13 -0.04 1.21 0.96 2qx1B1 ILE 73 HG23 -0.02 -0.06 -0.10 -0.04 0.93 0.71 2qx1B1 ILE 73 HD13 -0.00 0.01 -0.34 -0.04 0.88 0.50 2qx1B1 ASP 74 H -0.01 0.66 0.43 -0.55 8.40 8.93 2qx1B1 ASP 74 HA -0.01 0.18 0.85 -0.75 4.63 4.90 2qx1B1 ASP 74 HB2 -0.00 0.01 0.20 -0.04 2.71 2.88 2qx1B1 ASP 74 HB3 -0.00 0.03 0.21 -0.04 2.70 2.90 2qx1B1 GLY 75 H -0.02 0.13 0.16 -0.55 8.43 8.15 2qx1B1 GLY 75 HA2 -0.03 0.30 0.70 -0.51 4.01 4.47 2qx1B1 GLY 75 HA3 -0.03 0.01 0.17 -0.51 4.01 3.65 2qx1B1 VAL 76 H -0.09 0.58 0.26 -0.55 8.24 8.44 2qx1B1 VAL 76 HA -0.09 0.44 1.01 -0.75 4.13 4.73 2qx1B1 VAL 76 HB -0.06 0.02 -0.17 -0.04 2.12 1.88 2qx1B1 VAL 76 HG13 -0.08 0.00 -0.11 -0.04 0.97 0.75 2qx1B1 VAL 76 HG23 -0.06 -0.04 -0.21 -0.04 0.95 0.60 2qx1B1 ILE 77 H -0.15 0.65 0.33 -0.55 8.25 8.53 2qx1B1 ILE 77 HA -0.49 0.19 0.92 -0.75 4.18 4.04 2qx1B1 ILE 77 HB -0.18 -0.05 0.17 -0.04 1.89 1.79 2qx1B1 ILE 77 HG12 -1.03 0.01 -0.09 -0.04 1.49 0.35 2qx1B1 ILE 77 HG13 -0.34 -0.02 -0.34 -0.04 1.21 0.47 2qx1B1 ILE 77 HG23 -0.23 -0.02 -0.19 -0.04 0.93 0.45 2qx1B1 ILE 77 HD13 -0.08 0.01 -0.15 -0.04 0.88 0.62 2qx1B1 VAL 78 H -0.17 0.46 0.17 -0.55 8.24 8.15 2qx1B1 VAL 78 HA -0.04 0.22 0.95 -0.75 4.13 4.50 2qx1B1 VAL 78 HB -0.10 -0.12 0.15 -0.04 2.12 2.02 2qx1B1 VAL 78 HG13 -0.07 -0.02 -0.19 -0.04 0.97 0.65 2qx1B1 VAL 78 HG23 -0.08 0.02 -0.19 -0.04 0.95 0.65 2qx1B1 THR 79 H 0.03 0.73 0.28 -0.55 8.28 8.77 2qx1B1 THR 79 HA 0.03 0.18 1.22 -0.75 4.39 5.07 2qx1B1 THR 79 HB 0.06 0.02 -0.08 -0.04 4.32 4.27 2qx1B1 THR 79 HG23 0.16 -0.00 -0.14 -0.04 1.22 1.20 2qx1B1 THR 80 H 0.04 0.56 0.35 -0.55 8.28 8.68 2qx1B1 THR 80 HA 0.03 0.07 0.79 -0.75 4.39 4.53 2qx1B1 THR 80 HB 0.00 0.14 -0.34 -0.04 4.32 4.07 2qx1B1 THR 80 HG23 -0.01 0.00 -0.21 -0.04 1.22 0.96 2qx1B1 ASN 81 H 0.00 0.15 0.21 -0.55 8.53 8.35 2qx1B1 ASN 81 HA 0.01 0.27 0.82 -0.75 4.76 5.11 2qx1B1 ASN 81 HB2 0.00 0.02 0.02 -0.04 2.88 2.88 2qx1B1 ASN 81 HB3 0.01 0.07 0.18 -0.04 2.79 3.00 2qx1B1 ASN 81 HD21 0.05 0.22 -0.24 -0.04 7.03 7.02 2qx1B1 ASN 81 HD22 0.04 -0.02 -0.02 -0.04 7.74 7.70 2qx1B1 THR 82 H -0.08 0.05 0.02 -0.55 8.28 7.72 2qx1B1 THR 82 HA -0.41 0.38 0.86 -0.75 4.39 4.47 2qx1B1 THR 82 HB -0.42 0.21 0.16 -0.04 4.32 4.22 2qx1B1 THR 82 HG23 0.02 0.00 -0.29 -0.04 1.22 0.91 2qx1B1 HIS 83 H -0.09 0.15 -0.18 -0.55 8.41 7.74 2qx1B1 HIS 83 HA -0.28 0.03 0.79 -0.75 4.63 4.41 2qx1B1 HIS 83 HB2 -0.10 -0.07 0.02 -0.04 3.26 3.07 2qx1B1 HIS 83 HB3 -0.09 0.08 0.08 -0.04 3.20 3.24 2qx1B1 HIS 83 HD2 -0.03 0.19 -0.05 -0.04 6.97 7.04 2qx1B1 HIS 83 HE1 -0.02 0.04 -0.12 -0.04 7.75 7.61 2qx1B1 PHE 84 H -0.35 0.14 -0.00 -0.55 8.34 7.57 2qx1B1 PHE 84 HA -0.16 0.18 0.40 -0.75 4.62 4.28 2qx1B1 PHE 84 HB2 -0.20 0.00 0.10 -0.04 3.15 3.01 2qx1B1 PHE 84 HB3 -0.30 0.05 0.15 -0.04 3.06 2.92 2qx1B1 PHE 84 HD2 0.01 -0.00 -0.04 -0.04 7.28 7.21 2qx1B1 PHE 84 HE2 0.07 -0.01 0.02 -0.04 7.38 7.42 2qx1B1 PHE 84 HZ 0.03 0.11 0.05 -0.04 7.32 7.46 2qx1B1 LEU 85 H -0.56 0.15 -0.62 -0.55 8.37 6.79 2qx1B1 LEU 85 HA -0.17 0.15 0.74 -0.75 4.35 4.31 2qx1B1 LEU 85 HB2 -0.29 -0.03 -0.15 -0.04 1.64 1.13 2qx1B1 LEU 85 HB3 -0.08 0.27 -0.12 -0.04 1.64 1.68 2qx1B1 LEU 85 HG -0.20 -0.08 -0.47 -0.04 1.64 0.84 2qx1B1 LEU 85 HD13 -0.07 -0.01 -0.10 -0.04 0.93 0.70 2qx1B1 LEU 85 HD23 -0.09 0.03 0.05 -0.04 0.89 0.83 2qx1B1 GLN 86 H -0.07 0.16 0.07 -0.55 8.47 8.09 2qx1B1 GLN 86 HA 0.03 0.03 0.41 -0.75 4.36 4.08 2qx1B1 GLN 86 HB2 -0.01 0.01 0.11 -0.04 2.15 2.22 2qx1B1 GLN 86 HB3 0.02 0.02 -0.01 -0.04 2.02 2.01 2qx1B1 GLN 86 HG2 -0.02 0.02 0.05 -0.04 2.40 2.40 2qx1B1 GLN 86 HG3 0.04 0.00 0.02 -0.04 2.39 2.41 2qx1B1 GLN 86 HE21 0.11 -0.02 0.01 -0.04 6.97 7.03 2qx1B1 GLN 86 HE22 0.06 0.03 0.05 -0.04 7.69 7.79 2qx1B1 THR 87 H -0.00 0.31 -0.05 -0.55 8.28 7.99 2qx1B1 THR 87 HA 0.07 0.06 0.09 -0.75 4.39 3.84 2qx1B1 THR 87 HB 0.02 0.01 -0.19 -0.04 4.32 4.13 2qx1B1 THR 87 HG23 0.01 0.00 -0.19 -0.04 1.22 1.00 2qx1B1 PRO 88 HA 0.04 0.09 0.32 -0.51 4.44 4.38 2qx1B1 PRO 88 HB2 0.03 0.13 -0.04 -0.04 2.28 2.36 2qx1B1 PRO 88 HB3 0.02 0.03 0.08 -0.04 2.02 2.11 2qx1B1 PRO 88 HG2 0.08 -0.01 -0.06 -0.04 2.03 2.00 2qx1B1 PRO 88 HG3 0.03 0.04 0.03 -0.04 2.03 2.09 2qx1B1 PRO 88 HD2 0.03 0.11 0.46 -0.04 3.68 4.24 2qx1B1 PRO 88 HD3 0.02 0.09 0.09 -0.04 3.65 3.81 2qx1B1 PRO 89 HA -0.03 0.11 0.45 -0.51 4.44 4.47 2qx1B1 PRO 89 HB2 -0.03 -0.14 -0.01 -0.04 2.28 2.06 2qx1B1 PRO 89 HB3 0.02 0.08 0.15 -0.04 2.02 2.22 2qx1B1 PRO 89 HG2 -0.00 0.03 0.02 -0.04 2.03 2.05 2qx1B1 PRO 89 HG3 0.02 0.12 0.10 -0.04 2.03 2.24 2qx1B1 PRO 89 HD2 0.02 0.12 0.19 -0.04 3.68 3.97 2qx1B1 PRO 89 HD3 0.03 0.16 0.19 -0.04 3.65 3.98 2qx1B1 ALA 90 H -0.47 0.12 0.11 -0.55 8.40 7.62 2qx1B1 ALA 90 HA -0.31 0.13 0.33 -0.75 4.34 3.73 2qx1B1 ALA 90 HB3 -0.56 -0.01 0.02 -0.04 1.41 0.82 2qx1B1 ALA 91 H -0.13 0.03 -0.25 -0.55 8.40 7.50 2qx1B1 ALA 91 HA -0.09 -0.02 0.07 -0.75 4.34 3.54 2qx1B1 ALA 91 HB3 -0.08 0.07 -0.20 -0.04 1.41 1.15 2qx1B1 PRO 92 HA -0.02 0.16 0.35 -0.51 4.44 4.42 2qx1B1 PRO 92 HB2 -0.01 0.01 -0.06 -0.04 2.28 2.18 2qx1B1 PRO 92 HB3 -0.01 0.14 0.04 -0.04 2.02 2.16 2qx1B1 PRO 92 HG2 -0.00 0.04 -0.00 -0.04 2.03 2.02 2qx1B1 PRO 92 HG3 -0.00 0.13 -0.01 -0.04 2.03 2.11 2qx1B1 PRO 92 HD2 -0.04 0.38 -0.39 -0.04 3.68 3.59 2qx1B1 PRO 92 HD3 -0.03 -0.04 -0.16 -0.04 3.65 3.38 2qx1B1 MET 93 H -0.04 0.35 -0.24 -0.55 8.47 8.00 2qx1B1 MET 93 HA -0.01 0.04 0.40 -0.75 4.52 4.20 2qx1B1 MET 93 HB2 -0.03 0.15 0.13 -0.04 2.15 2.36 2qx1B1 MET 93 HB3 -0.01 -0.07 -0.06 -0.04 2.03 1.85 2qx1B1 MET 93 HG2 0.01 -0.01 -0.02 -0.04 2.63 2.57 2qx1B1 MET 93 HG3 -0.00 0.06 -0.01 -0.04 2.56 2.56 2qx1B1 MET 93 HE3 0.05 -0.02 -0.06 -0.04 2.10 2.02 2qx1B1 VAL 94 H -0.05 0.41 -0.18 -0.55 8.24 7.86 2qx1B1 VAL 94 HA -0.03 -0.00 0.32 -0.75 4.13 3.66 2qx1B1 VAL 94 HB -0.05 0.19 -0.06 -0.04 2.12 2.15 2qx1B1 VAL 94 HG13 -0.04 -0.01 -0.25 -0.04 0.97 0.63 2qx1B1 VAL 94 HG23 -0.06 0.03 -0.15 -0.04 0.95 0.73 2qx1B1 ALA 95 H -0.04 0.41 -0.39 -0.55 8.40 7.83 2qx1B1 ALA 95 HA -0.03 -0.01 0.29 -0.75 4.34 3.83 2qx1B1 ALA 95 HB3 -0.03 0.08 -0.05 -0.04 1.41 1.38 2qx1B1 ALA 96 H -0.02 0.76 -0.04 -0.55 8.40 8.56 2qx1B1 ALA 96 HA -0.01 -0.08 0.25 -0.75 4.34 3.74 2qx1B1 ALA 96 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2qx1B1 SER 97 H -0.02 0.60 -0.14 -0.55 8.46 8.36 2qx1B1 SER 97 HA -0.01 0.00 0.33 -0.75 4.49 4.06 2qx1B1 SER 97 HB2 -0.02 0.11 0.04 -0.04 3.95 4.03 2qx1B1 SER 97 HB3 -0.02 -0.05 -0.03 -0.04 3.93 3.78 2qx1B1 LEU 98 H -0.02 0.39 -0.61 -0.55 8.37 7.59 2qx1B1 LEU 98 HA -0.02 0.08 0.53 -0.75 4.35 4.19 2qx1B1 LEU 98 HB2 -0.02 0.13 0.10 -0.04 1.64 1.81 2qx1B1 LEU 98 HB3 -0.01 -0.11 0.04 -0.04 1.64 1.52 2qx1B1 LEU 98 HG -0.02 0.10 -0.03 -0.04 1.64 1.65 2qx1B1 LEU 98 HD13 -0.02 -0.03 -0.13 -0.04 0.93 0.71 2qx1B1 LEU 98 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.77 2qx1B1 GLY 99 H -0.01 0.45 -0.16 -0.55 8.43 8.16 2qx1B1 GLY 99 HA2 -0.01 0.04 0.32 -0.51 4.01 3.85 2qx1B1 GLY 99 HA3 -0.01 0.13 0.83 -0.51 4.01 4.45 2qx1B1 ALA 100 H -0.01 0.26 -0.17 -0.55 8.40 7.94 2qx1B1 ALA 100 HA -0.01 0.16 0.66 -0.75 4.34 4.39 2qx1B1 ALA 100 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.35 2qx1B1 LYS 101 H -0.01 0.30 -0.43 -0.55 8.42 7.72 2qx1B1 LYS 101 HA -0.01 -0.01 0.02 -0.75 4.32 3.57 2qx1B1 LYS 101 HB2 -0.01 0.03 0.03 -0.04 1.87 1.89 2qx1B1 LYS 101 HB3 -0.00 0.01 0.00 -0.04 1.79 1.75 2qx1B1 LYS 101 HG2 -0.00 0.02 -0.05 -0.04 1.46 1.39 2qx1B1 LYS 101 HG3 -0.00 -0.03 -0.01 -0.04 1.46 1.38 2qx1B1 LYS 101 HD2 -0.00 0.03 -0.18 -0.04 1.69 1.49 2qx1B1 LYS 101 HD3 -0.00 -0.02 -0.07 -0.04 1.68 1.54 2qx1B1 LYS 101 HE2 -0.00 -0.00 -0.02 -0.04 2.99 2.92 2qx1B1 LYS 101 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.92 2qx1B1 GLY 102 H -0.01 0.05 -0.48 -0.55 8.43 7.44 2qx1B1 GLY 102 HA2 -0.00 0.14 0.48 -0.51 4.01 4.12 2qx1B1 GLY 102 HA3 -0.00 -0.05 0.21 -0.51 4.01 3.66 2qx1B1 ILE 103 H -0.01 0.33 -0.08 -0.55 8.25 7.94 2qx1B1 ILE 103 HA -0.00 0.06 0.47 -0.75 4.18 3.95 2qx1B1 ILE 103 HB -0.01 0.18 -0.19 -0.04 1.89 1.83 2qx1B1 ILE 103 HG12 -0.02 0.21 -0.00 -0.04 1.49 1.64 2qx1B1 ILE 103 HG13 -0.02 0.02 -0.24 -0.04 1.21 0.93 2qx1B1 ILE 103 HG23 -0.01 0.02 -0.01 -0.04 0.93 0.89 2qx1B1 ILE 103 HD13 -0.02 -0.05 -0.22 -0.04 0.88 0.54 2qx1B1 LEU 104 H 0.00 0.27 0.29 -0.55 8.37 8.39 2qx1B1 LEU 104 HA 0.03 0.07 0.55 -0.75 4.35 4.25 2qx1B1 LEU 104 HB2 0.07 -0.07 0.12 -0.04 1.64 1.73 2qx1B1 LEU 104 HB3 0.03 0.04 0.19 -0.04 1.64 1.86 2qx1B1 LEU 104 HG 0.00 0.01 0.20 -0.04 1.64 1.82 2qx1B1 LEU 104 HD13 0.06 -0.02 -0.24 -0.04 0.93 0.68 2qx1B1 LEU 104 HD23 0.03 0.00 0.05 -0.04 0.89 0.93 2qx1B1 GLY 105 H 0.08 0.21 0.20 -0.55 8.43 8.36 2qx1B1 GLY 105 HA2 -0.16 0.21 0.55 -0.51 4.01 4.09 2qx1B1 GLY 105 HA3 -0.06 0.02 0.38 -0.51 4.01 3.84 2qx1B1 PHE 106 H -0.48 0.38 0.35 -0.55 8.34 8.04 2qx1B1 PHE 106 HA -0.03 0.09 0.62 -0.75 4.62 4.55 2qx1B1 PHE 106 HB2 -0.02 0.05 0.16 -0.04 3.15 3.30 2qx1B1 PHE 106 HB3 -0.02 0.12 0.04 -0.04 3.06 3.15 2qx1B1 PHE 106 HD2 -0.02 0.04 -0.34 -0.04 7.28 6.92 2qx1B1 PHE 106 HE2 -0.02 0.01 -0.14 -0.04 7.38 7.19 2qx1B1 PHE 106 HZ -0.01 0.04 -0.13 -0.04 7.32 7.17 2qx1B1 ASP 107 H 0.15 0.20 0.24 -0.55 8.40 8.44 2qx1B1 ASP 107 HA -0.00 0.40 1.01 -0.75 4.63 5.28 2qx1B1 ASP 107 HB2 0.04 0.05 0.18 -0.04 2.71 2.94 2qx1B1 ASP 107 HB3 0.01 0.06 0.06 -0.04 2.70 2.79 2qx1B1 LEU 108 H 0.05 0.45 0.35 -0.55 8.37 8.67 2qx1B1 LEU 108 HA 0.10 0.19 0.89 -0.75 4.35 4.77 2qx1B1 LEU 108 HB2 0.23 0.07 -0.23 -0.04 1.64 1.67 2qx1B1 LEU 108 HB3 0.09 -0.07 0.01 -0.04 1.64 1.62 2qx1B1 LEU 108 HG 0.05 0.03 -0.10 -0.04 1.64 1.59 2qx1B1 LEU 108 HD13 0.17 0.01 -0.23 -0.04 0.93 0.84 2qx1B1 LEU 108 HD23 0.09 -0.02 -0.32 -0.04 0.89 0.60 2qx1B1 SER 109 H 0.02 0.29 0.11 -0.55 8.46 8.32 2qx1B1 SER 109 HA 0.04 0.11 1.02 -0.75 4.49 4.90 2qx1B1 SER 109 HB2 0.01 0.05 0.15 -0.04 3.95 4.12 2qx1B1 SER 109 HB3 0.02 -0.05 0.04 -0.04 3.93 3.90 2qx1B1 ALA 110 H 0.06 0.17 -0.07 -0.55 8.40 8.01 2qx1B1 ALA 110 HA 0.01 0.20 0.49 -0.75 4.34 4.29 2qx1B1 ALA 110 HB3 0.10 0.03 -0.16 -0.04 1.41 1.34 2qx1B1 GLY 111 H 0.04 0.19 -0.10 -0.55 8.43 8.00 2qx1B1 GLY 111 HA2 0.03 0.08 0.25 -0.51 4.01 3.86 2qx1B1 GLY 111 HA3 0.05 0.10 0.31 -0.51 4.01 3.96 2qx1B1 CYS 112 H 0.01 0.06 0.13 -0.55 8.50 8.16 2qx1B1 CYS 112 HA -0.02 -0.06 0.24 -0.75 4.58 3.99 2qx1B1 CYS 112 HB2 -0.27 0.05 -0.18 -0.04 2.97 2.53 2qx1B1 CYS 112 HB3 -0.98 0.07 -0.11 -0.04 2.97 1.92 2qx1B1 ALA 113 H 0.06 0.24 -0.33 -0.55 8.40 7.82 2qx1B1 ALA 113 HA 0.04 0.05 0.35 -0.75 4.34 4.03 2qx1B1 ALA 113 HB3 0.10 0.06 -0.26 -0.04 1.41 1.26 2qx1B1 GLY 114 H 0.11 0.29 -0.90 -0.55 8.43 7.39 2qx1B1 GLY 114 HA2 0.21 0.04 0.24 -0.51 4.01 4.00 2qx1B1 GLY 114 HA3 0.13 0.04 0.12 -0.51 4.01 3.79 2qx1B1 PHE 115 H 0.23 0.22 -0.16 -0.55 8.34 8.09 2qx1B1 PHE 115 HA 0.04 0.04 0.24 -0.75 4.62 4.19 2qx1B1 PHE 115 HB2 0.03 0.30 0.19 -0.04 3.15 3.63 2qx1B1 PHE 115 HB3 0.02 -0.06 0.08 -0.04 3.06 3.06 2qx1B1 PHE 115 HD2 0.01 -0.02 -0.14 -0.04 7.28 7.09 2qx1B1 PHE 115 HE2 0.01 0.07 -0.11 -0.04 7.38 7.31 2qx1B1 PHE 115 HZ 0.01 0.07 -0.10 -0.04 7.32 7.26 2qx1B1 GLY 116 H 0.14 0.07 -0.30 -0.55 8.43 7.80 2qx1B1 GLY 116 HA2 -0.10 0.07 0.27 -0.51 4.01 3.73 2qx1B1 GLY 116 HA3 -0.07 0.15 0.19 -0.51 4.01 3.77 2qx1B1 TYR 117 H 0.06 0.39 -0.28 -0.55 8.29 7.90 2qx1B1 TYR 117 HA -0.02 0.07 0.49 -0.75 4.56 4.34 2qx1B1 TYR 117 HB2 0.01 0.09 0.06 -0.04 3.06 3.18 2qx1B1 TYR 117 HB3 0.01 -0.03 -0.12 -0.04 2.98 2.80 2qx1B1 TYR 117 HD2 0.00 0.01 -0.13 -0.04 7.15 6.99 2qx1B1 TYR 117 HE2 -0.02 -0.03 -0.09 -0.04 6.85 6.66 2qx1B1 ALA 118 H 0.02 0.56 -0.13 -0.55 8.40 8.31 2qx1B1 ALA 118 HA 0.03 0.02 0.45 -0.75 4.34 4.09 2qx1B1 ALA 118 HB3 -0.07 -0.00 -0.01 -0.04 1.41 1.29 2qx1B1 LEU 119 H -0.45 0.78 0.02 -0.55 8.37 8.17 2qx1B1 LEU 119 HA -0.22 0.00 0.37 -0.75 4.35 3.74 2qx1B1 LEU 119 HB2 -0.81 -0.03 0.00 -0.04 1.64 0.76 2qx1B1 LEU 119 HB3 -0.31 0.07 0.02 -0.04 1.64 1.37 2qx1B1 LEU 119 HG -0.10 0.07 -0.26 -0.04 1.64 1.30 2qx1B1 LEU 119 HD13 -0.08 -0.02 -0.08 -0.04 0.93 0.71 2qx1B1 LEU 119 HD23 -0.03 -0.00 -0.13 -0.04 0.89 0.69 2qx1B1 GLY 120 H -0.10 0.48 -0.31 -0.55 8.43 7.95 2qx1B1 GLY 120 HA2 -0.02 0.04 0.36 -0.51 4.01 3.88 2qx1B1 GLY 120 HA3 0.00 0.07 0.26 -0.51 4.01 3.83 2qx1B1 ALA 121 H 0.04 0.59 -0.19 -0.55 8.40 8.29 2qx1B1 ALA 121 HA 0.06 0.00 0.27 -0.75 4.34 3.92 2qx1B1 ALA 121 HB3 0.14 -0.01 0.05 -0.04 1.41 1.55 2qx1B1 ALA 122 H -0.01 0.59 -0.27 -0.55 8.40 8.16 2qx1B1 ALA 122 HA 0.01 0.01 0.39 -0.75 4.34 4.00 2qx1B1 ALA 122 HB3 -0.04 0.01 -0.04 -0.04 1.41 1.30 2qx1B1 ALA 123 H -0.01 0.55 -0.13 -0.55 8.40 8.26 2qx1B1 ALA 123 HA 0.00 0.01 0.35 -0.75 4.34 3.95 2qx1B1 ALA 123 HB3 -0.00 0.04 0.03 -0.04 1.41 1.43 2qx1B1 ASP 124 H 0.02 0.45 -0.16 -0.55 8.40 8.16 2qx1B1 ASP 124 HA 0.02 0.06 0.44 -0.75 4.63 4.39 2qx1B1 ASP 124 HB2 0.03 0.09 0.06 -0.04 2.71 2.85 2qx1B1 ASP 124 HB3 0.02 -0.04 -0.04 -0.04 2.70 2.61 2qx1B1 MET 125 H 0.03 0.37 -0.37 -0.55 8.47 7.95 2qx1B1 MET 125 HA 0.03 0.05 0.45 -0.75 4.52 4.29 2qx1B1 MET 125 HB2 0.07 0.13 0.05 -0.04 2.15 2.35 2qx1B1 MET 125 HB3 0.04 0.05 -0.04 -0.04 2.03 2.03 2qx1B1 MET 125 HG2 0.04 -0.10 -0.14 -0.04 2.63 2.39 2qx1B1 MET 125 HG3 0.06 -0.02 -0.05 -0.04 2.56 2.51 2qx1B1 MET 125 HE3 0.23 -0.01 -0.13 -0.04 2.10 2.15 2qx1B1 ILE 126 H 0.01 0.51 -0.18 -0.55 8.25 8.05 2qx1B1 ILE 126 HA 0.01 0.23 0.59 -0.75 4.18 4.26 2qx1B1 ILE 126 HB 0.01 0.06 0.04 -0.04 1.89 1.95 2qx1B1 ILE 126 HG12 0.00 -0.06 -0.48 -0.04 1.49 0.91 2qx1B1 ILE 126 HG13 0.00 -0.09 -0.21 -0.04 1.21 0.87 2qx1B1 ILE 126 HG23 0.00 0.03 -0.11 -0.04 0.93 0.81 2qx1B1 ILE 126 HD13 -0.00 -0.01 -0.33 -0.04 0.88 0.50 2qx1B1 ARG 127 H 0.01 0.52 -0.09 -0.55 8.46 8.34 2qx1B1 ARG 127 HA 0.01 0.29 0.35 -0.75 4.34 4.23 2qx1B1 ARG 127 HB2 0.01 0.01 0.09 -0.04 1.90 1.97 2qx1B1 ARG 127 HB3 0.01 -0.06 -0.03 -0.04 1.80 1.68 2qx1B1 ARG 127 HG2 0.01 0.12 0.07 -0.04 1.67 1.82 2qx1B1 ARG 127 HG3 0.01 0.01 0.02 -0.04 1.67 1.66 2qx1B1 ARG 127 HD2 0.01 -0.06 -0.09 -0.04 3.22 3.04 2qx1B1 ARG 127 HD3 0.01 -0.05 0.01 -0.04 3.22 3.16 2qx1B1 GLY 128 H 0.01 0.38 -0.35 -0.55 8.43 7.92 2qx1B1 GLY 128 HA2 0.01 0.04 0.43 -0.51 4.01 3.98 2qx1B1 GLY 128 HA3 0.01 0.03 0.24 -0.51 4.01 3.79 2qx1B1 GLY 129 H 0.01 0.28 -0.65 -0.55 8.43 7.53 2qx1B1 GLY 129 HA2 0.00 0.05 0.21 -0.51 4.01 3.76 2qx1B1 GLY 129 HA3 0.00 0.09 0.22 -0.51 4.01 3.81 2qx1B1 GLY 130 H 0.01 0.57 0.06 -0.55 8.43 8.53 2qx1B1 GLY 130 HA2 0.01 0.14 0.71 -0.51 4.01 4.36 2qx1B1 GLY 130 HA3 0.02 -0.03 0.26 -0.51 4.01 3.74 2qx1B1 ALA 131 H 0.01 0.24 -0.18 -0.55 8.40 7.92 2qx1B1 ALA 131 HA 0.00 0.02 0.39 -0.75 4.34 4.01 2qx1B1 ALA 131 HB3 0.01 0.05 -0.21 -0.04 1.41 1.21 2qx1B1 ALA 132 H 0.00 0.11 0.16 -0.55 8.40 8.12 2qx1B1 ALA 132 HA -0.00 0.19 0.90 -0.75 4.34 4.67 2qx1B1 ALA 132 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2qx1B1 THR 133 H -0.00 0.08 0.23 -0.55 8.28 8.03 2qx1B1 THR 133 HA -0.00 0.26 0.95 -0.75 4.39 4.84 2qx1B1 THR 133 HB -0.00 0.15 0.19 -0.04 4.32 4.62 2qx1B1 THR 133 HG23 -0.00 -0.01 -0.06 -0.04 1.22 1.11 2qx1B1 MET 134 H -0.01 0.93 0.36 -0.55 8.47 9.20 2qx1B1 MET 134 HA -0.02 0.07 1.01 -0.75 4.52 4.83 2qx1B1 MET 134 HB2 -0.02 0.02 -0.10 -0.04 2.15 2.01 2qx1B1 MET 134 HB3 -0.04 0.01 -0.15 -0.04 2.03 1.81 2qx1B1 MET 134 HG2 -0.03 -0.05 -0.02 -0.04 2.63 2.49 2qx1B1 MET 134 HG3 -0.01 -0.04 -0.48 -0.04 2.56 1.99 2qx1B1 MET 134 HE3 -0.07 -0.02 -0.29 -0.04 2.10 1.68 2qx1B1 LEU 135 H -0.03 0.84 0.43 -0.55 8.37 9.05 2qx1B1 LEU 135 HA -0.00 0.27 1.03 -0.75 4.35 4.89 2qx1B1 LEU 135 HB2 -0.03 0.07 0.20 -0.04 1.64 1.84 2qx1B1 LEU 135 HB3 -0.02 -0.08 -0.06 -0.04 1.64 1.44 2qx1B1 LEU 135 HG -0.01 0.02 -0.13 -0.04 1.64 1.48 2qx1B1 LEU 135 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.75 2qx1B1 LEU 135 HD23 0.01 0.02 -0.13 -0.04 0.89 0.74 2qx1B1 VAL 136 H 0.02 0.68 0.32 -0.55 8.24 8.71 2qx1B1 VAL 136 HA -0.04 0.15 1.01 -0.75 4.13 4.49 2qx1B1 VAL 136 HB 0.01 -0.02 0.12 -0.04 2.12 2.19 2qx1B1 VAL 136 HG13 -0.07 -0.02 -0.20 -0.04 0.97 0.63 2qx1B1 VAL 136 HG23 -0.08 0.02 -0.24 -0.04 0.95 0.61 2qx1B1 VAL 137 H 0.01 0.73 0.33 -0.55 8.24 8.76 2qx1B1 VAL 137 HA 0.10 0.22 1.13 -0.75 4.13 4.83 2qx1B1 VAL 137 HB 0.02 0.03 -0.19 -0.04 2.12 1.94 2qx1B1 VAL 137 HG13 -0.02 -0.01 -0.05 -0.04 0.97 0.85 2qx1B1 VAL 137 HG23 0.02 -0.01 -0.28 -0.04 0.95 0.64 2qx1B1 GLY 138 H 0.10 0.59 0.33 -0.55 8.43 8.90 2qx1B1 GLY 138 HA2 0.11 0.31 0.93 -0.51 4.01 4.85 2qx1B1 GLY 138 HA3 0.08 0.11 0.34 -0.51 4.01 4.03 2qx1B1 THR 139 H 0.04 0.52 0.30 -0.55 8.28 8.59 2qx1B1 THR 139 HA 0.04 0.27 1.03 -0.75 4.39 4.98 2qx1B1 THR 139 HB 0.02 0.02 -0.23 -0.04 4.32 4.09 2qx1B1 THR 139 HG23 -0.00 -0.01 -0.22 -0.04 1.22 0.95 2qx1B1 GLU 140 H 0.05 0.56 0.30 -0.55 8.60 8.97 2qx1B1 GLU 140 HA 0.00 -0.07 0.75 -0.75 4.29 4.22 2qx1B1 GLU 140 HB2 0.06 0.01 -0.34 -0.04 2.09 1.78 2qx1B1 GLU 140 HB3 0.08 0.08 0.05 -0.04 1.99 2.15 2qx1B1 GLU 140 HG2 0.07 0.06 -0.11 -0.04 2.34 2.32 2qx1B1 GLU 140 HG3 0.02 -0.06 0.05 -0.04 2.34 2.31 2qx1B1 LYS 141 H -0.00 0.20 0.06 -0.55 8.42 8.12 2qx1B1 LYS 141 HA 0.08 0.13 0.76 -0.75 4.32 4.53 2qx1B1 LYS 141 HB2 0.09 -0.09 -0.09 -0.04 1.87 1.73 2qx1B1 LYS 141 HB3 0.17 0.08 0.23 -0.04 1.79 2.23 2qx1B1 LYS 141 HG2 0.07 -0.08 -0.04 -0.04 1.46 1.37 2qx1B1 LYS 141 HG3 0.09 -0.03 0.00 -0.04 1.46 1.48 2qx1B1 LYS 141 HD2 0.13 0.06 0.00 -0.04 1.69 1.85 2qx1B1 LYS 141 HD3 0.21 -0.01 0.04 -0.04 1.68 1.88 2qx1B1 LYS 141 HE2 0.04 -0.07 -0.04 -0.04 2.99 2.87 2qx1B1 LYS 141 HE3 0.07 -0.03 -0.10 -0.04 2.99 2.88 2qx1B1 LEU 142 H 0.07 0.33 -0.11 -0.55 8.37 8.11 2qx1B1 LEU 142 HA 0.08 0.10 0.45 -0.75 4.35 4.23 2qx1B1 LEU 142 HB2 0.12 0.23 -0.01 -0.04 1.64 1.94 2qx1B1 LEU 142 HB3 0.03 0.00 -0.02 -0.04 1.64 1.62 2qx1B1 LEU 142 HG 0.05 -0.17 -0.10 -0.04 1.64 1.38 2qx1B1 LEU 142 HD13 0.23 0.07 0.01 -0.04 0.93 1.20 2qx1B1 LEU 142 HD23 -0.17 -0.01 -0.05 -0.04 0.89 0.62 2qx1B1 SER 143 H -0.09 -0.02 -0.25 -0.55 8.46 7.55 2qx1B1 SER 143 HA -0.51 0.10 0.27 -0.75 4.49 3.58 2qx1B1 SER 143 HB2 -0.16 -0.02 0.06 -0.04 3.95 3.79 2qx1B1 SER 143 HB3 -0.31 0.10 -0.03 -0.04 3.93 3.65 2qx1B1 PRO 144 HA -0.03 0.10 0.22 -0.51 4.44 4.22 2qx1B1 PRO 144 HB2 -0.22 0.04 -0.04 -0.04 2.28 2.02 2qx1B1 PRO 144 HB3 -0.11 0.04 0.10 -0.04 2.02 2.01 2qx1B1 PRO 144 HG2 -0.01 0.04 0.03 -0.04 2.03 2.06 2qx1B1 PRO 144 HG3 -0.03 0.04 0.03 -0.04 2.03 2.03 2qx1B1 PRO 144 HD2 0.13 0.28 -0.22 -0.04 3.68 3.83 2qx1B1 PRO 144 HD3 -0.00 -0.08 -0.06 -0.04 3.65 3.47 2qx1B1 THR 145 H 0.02 0.45 -0.60 -0.55 8.28 7.61 2qx1B1 THR 145 HA 0.01 0.21 0.71 -0.75 4.39 4.58 2qx1B1 THR 145 HB 0.01 -0.13 0.10 -0.04 4.32 4.26 2qx1B1 THR 145 HG23 0.22 -0.00 -0.05 -0.04 1.22 1.34 2qx1B1 ILE 146 H 0.05 0.51 0.05 -0.55 8.25 8.31 2qx1B1 ILE 146 HA 0.09 -0.06 0.47 -0.75 4.18 3.93 2qx1B1 ILE 146 HB 0.06 0.10 0.12 -0.04 1.89 2.13 2qx1B1 ILE 146 HG12 0.18 -0.10 -0.01 -0.04 1.49 1.52 2qx1B1 ILE 146 HG13 0.04 0.10 -0.00 -0.04 1.21 1.30 2qx1B1 ILE 146 HG23 0.09 0.01 -0.16 -0.04 0.93 0.83 2qx1B1 ILE 146 HD13 0.12 0.03 -0.07 -0.04 0.88 0.92 2qx1B1 ASP 147 H -0.08 0.13 0.24 -0.55 8.40 8.15 2qx1B1 ASP 147 HA -0.74 0.18 0.81 -0.75 4.63 4.12 2qx1B1 ASP 147 HB2 -1.51 0.12 0.14 -0.04 2.71 1.42 2qx1B1 ASP 147 HB3 -0.34 -0.04 0.28 -0.04 2.70 2.57 2qx1B1 MET 148 H -0.13 0.30 0.11 -0.55 8.47 8.20 2qx1B1 MET 148 HA -0.05 0.05 0.28 -0.75 4.52 4.05 2qx1B1 MET 148 HB2 -0.19 -0.00 0.09 -0.04 2.15 2.01 2qx1B1 MET 148 HB3 -0.20 0.08 0.01 -0.04 2.03 1.87 2qx1B1 MET 148 HG2 0.03 0.06 0.02 -0.04 2.63 2.69 2qx1B1 MET 148 HG3 0.05 0.02 0.00 -0.04 2.56 2.59 2qx1B1 MET 148 HE3 0.10 -0.01 -0.01 -0.04 2.10 2.14 2qx1B1 TYR 149 H -0.03 0.01 -0.42 -0.55 8.29 7.30 2qx1B1 TYR 149 HA -0.03 0.30 0.81 -0.75 4.56 4.89 2qx1B1 TYR 149 HB2 -0.11 -0.03 0.03 -0.04 3.06 2.90 2qx1B1 TYR 149 HB3 -0.05 -0.00 0.15 -0.04 2.98 3.04 2qx1B1 TYR 149 HD2 -0.06 -0.03 0.03 -0.04 7.15 7.05 2qx1B1 TYR 149 HE2 -0.02 0.01 0.01 -0.04 6.85 6.81 2qx1B1 ASP 150 H -0.06 0.60 -0.16 -0.55 8.40 8.24 2qx1B1 ASP 150 HA -0.01 0.11 0.65 -0.75 4.63 4.63 2qx1B1 ASP 150 HB2 -0.09 0.04 0.20 -0.04 2.71 2.82 2qx1B1 ASP 150 HB3 -0.06 0.04 0.34 -0.04 2.70 2.98 2qx1B1 ARG 151 H 0.02 0.32 0.23 -0.55 8.46 8.47 2qx1B1 ARG 151 HA 0.08 0.08 0.21 -0.75 4.34 3.96 2qx1B1 ARG 151 HB2 0.01 0.00 0.15 -0.04 1.90 2.02 2qx1B1 ARG 151 HB3 -0.03 0.03 0.22 -0.04 1.80 1.98 2qx1B1 ARG 151 HG2 -0.02 -0.07 0.06 -0.04 1.67 1.60 2qx1B1 ARG 151 HG3 0.02 0.17 0.11 -0.04 1.67 1.93 2qx1B1 ARG 151 HD2 -0.01 0.04 0.09 -0.04 3.22 3.30 2qx1B1 ARG 151 HD3 -0.02 -0.02 0.09 -0.04 3.22 3.23 2qx1B1 GLY 152 H -0.02 0.03 -0.79 -0.55 8.43 7.10 2qx1B1 GLY 152 HA2 0.17 0.24 0.96 -0.51 4.01 4.87 2qx1B1 GLY 152 HA3 0.04 0.01 0.30 -0.51 4.01 3.85 2qx1B1 ASN 153 H -0.18 0.19 0.20 -0.55 8.53 8.19 2qx1B1 ASN 153 HA -0.55 0.23 0.97 -0.75 4.76 4.66 2qx1B1 ASN 153 HB2 0.14 -0.03 0.13 -0.04 2.88 3.08 2qx1B1 ASN 153 HB3 0.01 0.02 -0.14 -0.04 2.79 2.64 2qx1B1 ASN 153 HD21 0.06 0.27 0.14 -0.04 7.03 7.45 2qx1B1 ASN 153 HD22 0.09 -0.18 0.09 -0.04 7.74 7.70 2qx1B1 CYS 154 H -0.28 0.36 0.19 -0.55 8.50 8.23 2qx1B1 CYS 154 HA 0.04 0.04 0.35 -0.75 4.58 4.25 2qx1B1 CYS 154 HB2 0.04 -0.01 -0.05 -0.04 2.97 2.91 2qx1B1 CYS 154 HB3 -0.03 0.13 0.13 -0.04 2.97 3.16 2qx1B1 PHE 155 H -0.73 0.03 -0.43 -0.55 8.34 6.65 2qx1B1 PHE 155 HA 0.08 0.21 0.46 -0.75 4.62 4.62 2qx1B1 PHE 155 HB2 0.06 0.02 0.00 -0.04 3.15 3.19 2qx1B1 PHE 155 HB3 0.05 -0.00 -0.11 -0.04 3.06 2.95 2qx1B1 PHE 155 HD2 0.06 0.01 -0.24 -0.04 7.28 7.06 2qx1B1 PHE 155 HE2 0.09 0.05 -0.17 -0.04 7.38 7.32 2qx1B1 PHE 155 HZ 0.41 0.08 -0.07 -0.04 7.32 7.70 2qx1B1 ILE 156 H -0.16 0.35 -0.45 -0.55 8.25 7.44 2qx1B1 ILE 156 HA -0.01 0.13 0.58 -0.75 4.18 4.12 2qx1B1 ILE 156 HB -0.58 0.12 0.21 -0.04 1.89 1.60 2qx1B1 ILE 156 HG12 -0.43 -0.10 -0.05 -0.04 1.49 0.87 2qx1B1 ILE 156 HG13 -0.25 -0.02 0.09 -0.04 1.21 0.99 2qx1B1 ILE 156 HG23 -0.77 -0.01 -0.08 -0.04 0.93 0.04 2qx1B1 ILE 156 HD13 0.07 0.04 0.01 -0.04 0.88 0.96 2qx1B1 PHE 157 H 0.10 0.17 0.06 -0.55 8.34 8.11 2qx1B1 PHE 157 HA 0.09 0.19 0.48 -0.75 4.62 4.62 2qx1B1 PHE 157 HB2 0.06 0.03 0.03 -0.04 3.15 3.23 2qx1B1 PHE 157 HB3 0.07 -0.03 0.07 -0.04 3.06 3.13 2qx1B1 PHE 157 HD2 0.05 0.12 0.06 -0.04 7.28 7.46 2qx1B1 PHE 157 HE2 0.04 -0.06 -0.02 -0.04 7.38 7.30 2qx1B1 PHE 157 HZ 0.05 -0.05 -0.04 -0.04 7.32 7.24 2qx1B1 ALA 158 H 0.26 0.34 0.12 -0.55 8.40 8.57 2qx1B1 ALA 158 HA 0.42 0.11 0.63 -0.75 4.34 4.75 2qx1B1 ALA 158 HB3 0.21 0.05 -0.02 -0.04 1.41 1.62 2qx1B1 ASP 159 H 0.23 0.69 0.36 -0.55 8.40 9.13 2qx1B1 ASP 159 HA 0.11 0.08 1.00 -0.75 4.63 5.07 2qx1B1 ASP 159 HB2 0.15 0.10 0.09 -0.04 2.71 3.00 2qx1B1 ASP 159 HB3 0.11 0.04 0.20 -0.04 2.70 3.01 2qx1B1 GLY 160 H 0.10 0.53 0.44 -0.55 8.43 8.94 2qx1B1 GLY 160 HA2 0.12 0.04 0.43 -0.51 4.01 4.09 2qx1B1 GLY 160 HA3 0.06 0.18 0.76 -0.51 4.01 4.50 2qx1B1 ALA 161 H 0.14 0.74 0.43 -0.55 8.40 9.17 2qx1B1 ALA 161 HA 0.05 0.20 0.96 -0.75 4.34 4.79 2qx1B1 ALA 161 HB3 0.09 -0.02 -0.13 -0.04 1.41 1.31 2qx1B1 ALA 162 H 0.02 0.70 0.37 -0.55 8.40 8.94 2qx1B1 ALA 162 HA 0.03 0.17 0.45 -0.75 4.34 4.24 2qx1B1 ALA 162 HB3 -0.04 0.00 0.02 -0.04 1.41 1.35 2qx1B1 ALA 163 H 0.03 0.59 0.29 -0.55 8.40 8.76 2qx1B1 ALA 163 HA 0.09 0.21 1.19 -0.75 4.34 5.08 2qx1B1 ALA 163 HB3 0.03 -0.00 -0.15 -0.04 1.41 1.25 2qx1B1 VAL 164 H 0.13 0.61 0.43 -0.55 8.24 8.86 2qx1B1 VAL 164 HA 0.06 0.34 1.10 -0.75 4.13 4.87 2qx1B1 VAL 164 HB 0.09 0.07 -0.00 -0.04 2.12 2.24 2qx1B1 VAL 164 HG13 0.15 0.00 -0.07 -0.04 0.97 1.01 2qx1B1 VAL 164 HG23 0.22 -0.03 0.05 -0.04 0.95 1.15 2qx1B1 VAL 165 H 0.04 0.40 0.21 -0.55 8.24 8.34 2qx1B1 VAL 165 HA 0.01 0.23 0.99 -0.75 4.13 4.61 2qx1B1 VAL 165 HB 0.02 -0.08 0.11 -0.04 2.12 2.13 2qx1B1 VAL 165 HG13 0.01 0.02 -0.21 -0.04 0.97 0.74 2qx1B1 VAL 165 HG23 0.01 -0.01 -0.26 -0.04 0.95 0.65 2qx1B1 VAL 166 H 0.00 0.73 0.29 -0.55 8.24 8.71 2qx1B1 VAL 166 HA 0.01 0.30 1.02 -0.75 4.13 4.71 2qx1B1 VAL 166 HB -0.01 -0.07 0.03 -0.04 2.12 2.02 2qx1B1 VAL 166 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.77 2qx1B1 VAL 166 HG23 -0.01 -0.00 -0.14 -0.04 0.95 0.75 2qx1B1 GLY 167 H 0.01 0.55 0.34 -0.55 8.43 8.78 2qx1B1 GLY 167 HA2 0.00 0.18 0.67 -0.51 4.01 4.35 2qx1B1 GLY 167 HA3 0.00 0.05 0.38 -0.51 4.01 3.93 2qx1B1 GLU 168 H -0.00 0.20 0.24 -0.55 8.60 8.49 2qx1B1 GLU 168 HA -0.00 0.32 0.76 -0.75 4.29 4.61 2qx1B1 GLU 168 HB2 -0.01 -0.02 0.21 -0.04 2.09 2.23 2qx1B1 GLU 168 HB3 -0.01 -0.06 0.13 -0.04 1.99 2.01 2qx1B1 GLU 168 HG2 -0.03 0.13 -0.13 -0.04 2.34 2.27 2qx1B1 GLU 168 HG3 -0.01 -0.02 0.12 -0.04 2.34 2.38 2qx1B1 THR 169 H -0.01 0.44 -0.00 -0.55 8.28 8.16 2qx1B1 THR 169 HA -0.02 0.19 0.70 -0.75 4.39 4.50 2qx1B1 THR 169 HB 0.02 -0.01 -0.04 -0.04 4.32 4.26 2qx1B1 THR 169 HG23 0.02 0.01 -0.18 -0.04 1.22 1.03 2qx1B1 PRO 170 HA -0.23 0.05 0.45 -0.51 4.44 4.20 2qx1B1 PRO 170 HB2 -0.63 0.00 0.04 -0.04 2.28 1.65 2qx1B1 PRO 170 HB3 -0.44 0.01 0.07 -0.04 2.02 1.61 2qx1B1 PRO 170 HG2 -0.10 0.05 0.07 -0.04 2.03 2.01 2qx1B1 PRO 170 HG3 -0.12 0.03 0.06 -0.04 2.03 1.96 2qx1B1 PRO 170 HD2 -0.03 0.11 0.16 -0.04 3.68 3.89 2qx1B1 PRO 170 HD3 -0.05 0.17 0.16 -0.04 3.65 3.89 2qx1B1 PHE 171 H -0.04 0.14 -0.11 -0.55 8.34 7.79 2qx1B1 PHE 171 HA 0.01 0.17 0.85 -0.75 4.62 4.89 2qx1B1 PHE 171 HB2 0.01 0.02 -0.04 -0.04 3.15 3.10 2qx1B1 PHE 171 HB3 0.01 0.05 0.03 -0.04 3.06 3.10 2qx1B1 PHE 171 HD2 0.01 0.02 -0.01 -0.04 7.28 7.26 2qx1B1 PHE 171 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 2qx1B1 PHE 171 HZ 0.00 -0.02 -0.03 -0.04 7.32 7.23 2qx1B1 GLN 172 H 0.17 0.13 0.09 -0.55 8.47 8.30 2qx1B1 GLN 172 HA 0.06 -0.10 0.47 -0.75 4.36 4.03 2qx1B1 GLN 172 HB2 0.07 0.00 0.16 -0.04 2.15 2.34 2qx1B1 GLN 172 HB3 0.07 0.01 0.12 -0.04 2.02 2.18 2qx1B1 GLN 172 HG2 0.04 0.02 0.03 -0.04 2.40 2.44 2qx1B1 GLN 172 HG3 0.04 0.02 -0.16 -0.04 2.39 2.24 2qx1B1 GLN 172 HE21 0.02 0.37 0.27 -0.04 6.97 7.60 2qx1B1 GLN 172 HE22 0.03 -0.08 0.10 -0.04 7.69 7.69 2qx1B1 GLY 173 H 0.04 0.40 0.32 -0.55 8.43 8.65 2qx1B1 GLY 173 HA2 0.05 0.14 0.79 -0.51 4.01 4.48 2qx1B1 GLY 173 HA3 0.05 -0.09 0.39 -0.51 4.01 3.85 2qx1B1 ILE 174 H 0.03 0.21 0.23 -0.55 8.25 8.17 2qx1B1 ILE 174 HA 0.03 0.16 1.03 -0.75 4.18 4.64 2qx1B1 ILE 174 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 2qx1B1 ILE 174 HG12 0.02 -0.01 -0.09 -0.04 1.49 1.37 2qx1B1 ILE 174 HG13 0.03 -0.08 -0.55 -0.04 1.21 0.56 2qx1B1 ILE 174 HG23 0.00 0.05 -0.14 -0.04 0.93 0.80 2qx1B1 ILE 174 HD13 0.00 -0.01 -0.32 -0.04 0.88 0.51 2qx1B1 GLY 175 H 0.02 0.69 0.25 -0.55 8.43 8.85 2qx1B1 GLY 175 HA2 0.02 0.11 0.58 -0.51 4.01 4.22 2qx1B1 GLY 175 HA3 0.02 0.00 0.36 -0.51 4.01 3.88 2qx1B1 PRO 176 HA 0.01 -0.01 0.44 -0.51 4.44 4.38 2qx1B1 PRO 176 HB2 0.02 0.03 0.00 -0.04 2.28 2.28 2qx1B1 PRO 176 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 2qx1B1 PRO 176 HG2 0.02 0.12 0.06 -0.04 2.03 2.18 2qx1B1 PRO 176 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 2qx1B1 PRO 176 HD2 0.02 0.04 -0.06 -0.04 3.68 3.64 2qx1B1 PRO 176 HD3 0.02 0.15 0.16 -0.04 3.65 3.93 2qx1B1 THR 177 H 0.01 0.06 0.18 -0.55 8.28 7.99 2qx1B1 THR 177 HA -0.01 0.11 0.52 -0.75 4.39 4.25 2qx1B1 THR 177 HB 0.02 -0.03 0.05 -0.04 4.32 4.32 2qx1B1 THR 177 HG23 -0.04 -0.02 -0.14 -0.04 1.22 0.97 2qx1B1 VAL 178 H -0.00 0.68 0.38 -0.55 8.24 8.75 2qx1B1 VAL 178 HA 0.04 0.13 0.74 -0.75 4.13 4.28 2qx1B1 VAL 178 HB 0.05 -0.01 0.17 -0.04 2.12 2.30 2qx1B1 VAL 178 HG13 0.11 -0.03 -0.09 -0.04 0.97 0.92 2qx1B1 VAL 178 HG23 0.03 0.05 -0.24 -0.04 0.95 0.75 2qx1B1 ALA 179 H 0.03 0.27 0.14 -0.55 8.40 8.29 2qx1B1 ALA 179 HA -0.15 0.33 1.03 -0.75 4.34 4.80 2qx1B1 ALA 179 HB3 -0.18 -0.03 0.00 -0.04 1.41 1.17 2qx1B1 GLY 180 H -0.52 0.51 0.41 -0.55 8.43 8.28 2qx1B1 GLY 180 HA2 -0.14 0.04 0.39 -0.51 4.01 3.79 2qx1B1 GLY 180 HA3 -0.38 0.10 0.46 -0.51 4.01 3.68 2qx1B1 SER 181 H 0.02 0.30 0.23 -0.55 8.46 8.46 2qx1B1 SER 181 HA 0.19 0.08 0.55 -0.75 4.49 4.55 2qx1B1 SER 181 HB2 0.04 0.01 0.12 -0.04 3.95 4.07 2qx1B1 SER 181 HB3 0.04 0.01 0.16 -0.04 3.93 4.10 2qx1B1 ASP 182 H 0.04 0.70 0.16 -0.55 8.40 8.75 2qx1B1 ASP 182 HA 0.08 0.06 0.73 -0.75 4.63 4.75 2qx1B1 ASP 182 HB2 0.29 0.09 -0.19 -0.04 2.71 2.86 2qx1B1 ASP 182 HB3 -0.19 -0.00 0.14 -0.04 2.70 2.61 2qx1B1 GLY 183 H 0.01 0.19 0.12 -0.55 8.43 8.20 2qx1B1 GLY 183 HA2 -0.04 0.19 0.36 -0.51 4.01 4.01 2qx1B1 GLY 183 HA3 -0.01 0.08 0.34 -0.51 4.01 3.90 2qx1B1 GLU 184 H -0.01 0.10 -0.11 -0.55 8.60 8.04 2qx1B1 GLU 184 HA -0.01 0.10 0.36 -0.75 4.29 3.98 2qx1B1 GLU 184 HB2 -0.00 0.02 -0.02 -0.04 2.09 2.05 2qx1B1 GLU 184 HB3 -0.00 0.05 0.08 -0.04 1.99 2.08 2qx1B1 GLU 184 HG2 0.01 -0.11 0.09 -0.04 2.34 2.29 2qx1B1 GLU 184 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 2qx1B1 GLN 185 H -0.08 0.25 -0.50 -0.55 8.47 7.59 2qx1B1 GLN 185 HA -0.07 0.16 0.66 -0.75 4.36 4.36 2qx1B1 GLN 185 HB2 -0.29 0.13 0.05 -0.04 2.15 2.00 2qx1B1 GLN 185 HB3 -0.17 -0.06 0.12 -0.04 2.02 1.87 2qx1B1 GLN 185 HG2 -0.04 0.04 -0.17 -0.04 2.40 2.18 2qx1B1 GLN 185 HG3 -0.08 -0.04 -0.07 -0.04 2.39 2.16 2qx1B1 GLN 185 HE21 0.14 0.02 -0.01 -0.04 6.97 7.08 2qx1B1 GLN 185 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 2qx1B1 ALA 186 H -0.06 0.50 -0.39 -0.55 8.40 7.90 2qx1B1 ALA 186 HA -0.09 0.05 0.18 -0.75 4.34 3.72 2qx1B1 ALA 186 HB3 -0.04 0.02 0.12 -0.04 1.41 1.46 2qx1B1 ASP 187 H -0.05 0.16 -0.28 -0.55 8.40 7.69 2qx1B1 ASP 187 HA -0.04 0.11 0.15 -0.75 4.63 4.11 2qx1B1 ASP 187 HB2 -0.02 0.03 0.03 -0.04 2.71 2.70 2qx1B1 ASP 187 HB3 -0.03 0.00 0.00 -0.04 2.70 2.64 2qx1B1 ALA 188 H -0.07 0.37 -0.60 -0.55 8.40 7.56 2qx1B1 ALA 188 HA -0.00 -0.01 0.48 -0.75 4.34 4.05 2qx1B1 ALA 188 HB3 -0.07 -0.02 0.04 -0.04 1.41 1.32 2qx1B1 ILE 189 H -0.03 0.24 -0.04 -0.55 8.25 7.86 2qx1B1 ILE 189 HA 0.05 0.35 0.96 -0.75 4.18 4.78 2qx1B1 ILE 189 HB 0.03 -0.20 0.20 -0.04 1.89 1.87 2qx1B1 ILE 189 HG12 0.17 0.06 -0.01 -0.04 1.49 1.67 2qx1B1 ILE 189 HG13 0.07 -0.03 -0.33 -0.04 1.21 0.88 2qx1B1 ILE 189 HG23 0.08 -0.01 -0.07 -0.04 0.93 0.88 2qx1B1 ILE 189 HD13 0.15 -0.02 -0.10 -0.04 0.88 0.87 2qx1B1 ARG 190 H -0.01 0.52 0.26 -0.55 8.46 8.67 2qx1B1 ARG 190 HA -0.05 0.03 0.81 -0.75 4.34 4.38 2qx1B1 ARG 190 HB2 -0.05 0.08 -0.03 -0.04 1.90 1.85 2qx1B1 ARG 190 HB3 -0.03 -0.01 -0.35 -0.04 1.80 1.37 2qx1B1 ARG 190 HG2 -0.02 0.13 -0.05 -0.04 1.67 1.69 2qx1B1 ARG 190 HG3 -0.04 -0.08 -0.44 -0.04 1.67 1.06 2qx1B1 ARG 190 HD2 -0.04 0.01 -0.11 -0.04 3.22 3.05 2qx1B1 ARG 190 HD3 -0.02 0.08 -0.02 -0.04 3.22 3.21 2qx1B1 GLN 191 H -0.09 0.13 0.13 -0.55 8.47 8.09 2qx1B1 GLN 191 HA -0.15 0.22 0.72 -0.75 4.36 4.39 2qx1B1 GLN 191 HB2 -0.18 -0.01 0.06 -0.04 2.15 1.98 2qx1B1 GLN 191 HB3 -0.20 -0.05 0.10 -0.04 2.02 1.84 2qx1B1 GLN 191 HG2 -0.44 0.02 -0.27 -0.04 2.40 1.67 2qx1B1 GLN 191 HG3 -0.48 0.03 -0.08 -0.04 2.39 1.81 2qx1B1 GLN 191 HE21 -2.16 -0.17 0.01 -0.04 6.97 4.61 2qx1B1 GLN 191 HE22 -0.99 0.83 0.13 -0.04 7.69 7.62 2qx1B1 ASP 192 H -0.13 0.52 0.20 -0.55 8.40 8.44 2qx1B1 ASP 192 HA -0.07 0.06 0.14 -0.75 4.63 4.00 2qx1B1 ASP 192 HB2 -0.04 0.01 0.05 -0.04 2.71 2.69 2qx1B1 ASP 192 HB3 -0.03 -0.01 0.03 -0.04 2.70 2.66 2qx1B1 ILE 193 H -0.26 0.12 -0.23 -0.55 8.25 7.33 2qx1B1 ILE 193 HA -0.10 0.13 0.83 -0.75 4.18 4.28 2qx1B1 ILE 193 HB -0.25 -0.03 -0.05 -0.04 1.89 1.52 2qx1B1 ILE 193 HG12 -0.05 0.06 -0.16 -0.04 1.49 1.30 2qx1B1 ILE 193 HG13 -0.10 -0.21 -0.56 -0.04 1.21 0.30 2qx1B1 ILE 193 HG23 -0.01 0.07 -0.11 -0.04 0.93 0.84 2qx1B1 ILE 193 HD13 -0.06 0.03 -0.23 -0.04 0.88 0.58 2qx1B1 ASP 194 H -0.08 0.13 0.09 -0.55 8.40 7.99 2qx1B1 ASP 194 HA -0.22 0.12 0.48 -0.75 4.63 4.26 2qx1B1 ASP 194 HB2 -0.01 0.00 0.16 -0.04 2.71 2.83 2qx1B1 ASP 194 HB3 -0.04 0.11 0.13 -0.04 2.70 2.86 2qx1B1 TRP 195 H 0.10 0.14 0.18 -0.55 7.97 7.84 2qx1B1 TRP 195 HA 0.15 0.21 0.38 -0.75 4.62 4.61 2qx1B1 TRP 195 HB2 0.04 -0.05 0.15 -0.04 3.23 3.33 2qx1B1 TRP 195 HB3 0.07 0.07 0.02 -0.04 3.23 3.35 2qx1B1 TRP 195 HD1 0.04 -0.03 0.03 -0.04 7.22 7.22 2qx1B1 TRP 195 HE1 0.09 0.00 -0.03 -0.04 10.20 10.21 2qx1B1 TRP 195 HE3 0.33 -0.03 0.05 -0.04 7.59 7.90 2qx1B1 TRP 195 HZ2 0.03 -0.03 -0.03 -0.04 7.44 7.37 2qx1B1 TRP 195 HZ3 -0.16 0.05 0.03 -0.04 7.13 7.01 2qx1B1 TRP 195 HH2 -0.24 0.08 0.00 -0.04 7.19 6.99 2qx1B1 ILE 196 H 0.19 0.06 -0.08 -0.55 8.25 7.87 2qx1B1 ILE 196 HA 0.11 0.16 0.47 -0.75 4.18 4.17 2qx1B1 ILE 196 HB 0.08 -0.05 0.07 -0.04 1.89 1.95 2qx1B1 ILE 196 HG12 0.11 -0.07 0.03 -0.04 1.49 1.52 2qx1B1 ILE 196 HG13 0.06 0.06 0.01 -0.04 1.21 1.30 2qx1B1 ILE 196 HG23 0.03 0.03 -0.13 -0.04 0.93 0.82 2qx1B1 ILE 196 HD13 0.05 0.03 -0.03 -0.04 0.88 0.88 2qx1B1 THR 197 H 0.08 0.02 -0.25 -0.55 8.28 7.58 2qx1B1 THR 197 HA 0.04 0.09 0.41 -0.75 4.39 4.17 2qx1B1 THR 197 HB 0.04 0.03 0.04 -0.04 4.32 4.39 2qx1B1 THR 197 HG23 0.03 0.03 -0.07 -0.04 1.22 1.17 2qx1B1 PHE 198 H 0.22 0.34 -0.33 -0.55 8.34 8.02 2qx1B1 PHE 198 HA 0.01 0.16 0.37 -0.75 4.62 4.40 2qx1B1 PHE 198 HB2 -0.04 -0.01 0.00 -0.04 3.15 3.06 2qx1B1 PHE 198 HB3 0.14 0.03 0.12 -0.04 3.06 3.31 2qx1B1 PHE 198 HD2 0.28 0.04 -0.03 -0.04 7.28 7.53 2qx1B1 PHE 198 HE2 0.10 0.04 -0.07 -0.04 7.38 7.41 2qx1B1 PHE 198 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.27 2qx1B1 ALA 199 H 0.11 0.42 -0.16 -0.55 8.40 8.22 2qx1B1 ALA 199 HA -0.37 0.03 0.35 -0.75 4.34 3.60 2qx1B1 ALA 199 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.44 2qx1B1 GLN 200 H -0.01 0.54 -0.20 -0.55 8.47 8.25 2qx1B1 GLN 200 HA -0.04 0.03 0.44 -0.75 4.36 4.04 2qx1B1 GLN 200 HB2 0.00 0.05 0.10 -0.04 2.15 2.26 2qx1B1 GLN 200 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 2qx1B1 GLN 200 HG2 -0.01 -0.03 0.03 -0.04 2.40 2.35 2qx1B1 GLN 200 HG3 -0.01 -0.03 -0.02 -0.04 2.39 2.29 2qx1B1 GLN 200 HE21 0.01 -0.06 -0.04 -0.04 6.97 6.84 2qx1B1 GLN 200 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 2qx1B1 ASN 201 H -0.03 0.38 -0.41 -0.55 8.53 7.93 2qx1B1 ASN 201 HA -0.02 0.13 0.82 -0.75 4.76 4.93 2qx1B1 ASN 201 HB2 0.01 -0.02 -0.05 -0.04 2.88 2.77 2qx1B1 ASN 201 HB3 0.03 0.08 0.17 -0.04 2.79 3.03 2qx1B1 ASN 201 HD21 0.03 -0.00 -0.03 -0.04 7.03 6.99 2qx1B1 ASN 201 HD22 0.05 0.06 0.07 -0.04 7.74 7.88 2qx1B1 PRO 202 HA 0.06 0.12 0.77 -0.51 4.44 4.88 2qx1B1 PRO 202 HB2 0.02 0.08 -0.03 -0.04 2.28 2.31 2qx1B1 PRO 202 HB3 0.06 -0.02 0.11 -0.04 2.02 2.13 2qx1B1 PRO 202 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 2qx1B1 PRO 202 HG3 0.03 0.02 0.06 -0.04 2.03 2.09 2qx1B1 PRO 202 HD2 0.04 0.07 0.16 -0.04 3.68 3.91 2qx1B1 PRO 202 HD3 0.04 0.05 0.19 -0.04 3.65 3.88 2qx1B1 SER 202 H 0.00 0.05 -0.28 -0.55 8.46 7.68 2qx1B1 SER 202 HA 0.03 0.06 0.35 -0.75 4.49 4.18 2qx1B1 SER 202 HB2 0.01 -0.02 0.08 -0.04 3.95 3.99 2qx1B1 SER 202 HB3 0.01 -0.04 0.06 -0.04 3.93 3.92 2qx1B1 GLY 202 H 0.07 0.26 -0.42 -0.55 8.43 7.78 2qx1B1 GLY 202 HA2 0.05 -0.03 0.34 -0.51 4.01 3.87 2qx1B1 GLY 202 HA3 0.07 0.04 0.30 -0.51 4.01 3.92 2qx1B1 PRO 202 HA 0.06 0.12 0.77 -0.51 4.44 4.88 2qx1B1 PRO 202 HB2 0.02 0.08 -0.03 -0.04 2.28 2.31 2qx1B1 PRO 202 HB3 0.06 -0.02 0.11 -0.04 2.02 2.13 2qx1B1 PRO 202 HG2 0.02 -0.01 0.05 -0.04 2.03 2.05 2qx1B1 PRO 202 HG3 0.03 0.02 0.06 -0.04 2.03 2.09 2qx1B1 PRO 202 HD2 0.04 0.07 0.16 -0.04 3.68 3.91 2qx1B1 PRO 202 HD3 0.04 0.05 0.19 -0.04 3.65 3.88 2qx1B1 ARG 202 H -0.05 0.05 0.13 -0.55 8.46 8.04 2qx1B1 ARG 202 HA -0.94 0.17 0.62 -0.75 4.34 3.44 2qx1B1 ARG 202 HB2 -0.72 0.04 0.10 -0.04 1.90 1.28 2qx1B1 ARG 202 HB3 -0.18 0.05 0.08 -0.04 1.80 1.71 2qx1B1 ARG 202 HG2 -0.09 -0.03 0.06 -0.04 1.67 1.57 2qx1B1 ARG 202 HG3 -0.78 -0.07 -0.16 -0.04 1.67 0.63 2qx1B1 ARG 202 HD2 -0.22 -0.01 0.01 -0.04 3.22 2.96 2qx1B1 ARG 202 HD3 -0.14 -0.06 -0.02 -0.04 3.22 2.96 2qx1B1 PRO 203 HA -0.40 -0.00 0.53 -0.51 4.44 4.06 2qx1B1 PRO 203 HB2 -0.96 -0.04 0.01 -0.04 2.28 1.26 2qx1B1 PRO 203 HB3 -0.66 0.10 0.12 -0.04 2.02 1.53 2qx1B1 PRO 203 HG2 -1.39 -0.03 0.04 -0.04 2.03 0.60 2qx1B1 PRO 203 HG3 -0.69 0.08 -0.01 -0.04 2.03 1.36 2qx1B1 PRO 203 HD2 -0.86 0.09 0.18 -0.04 3.68 3.06 2qx1B1 PRO 203 HD3 -2.31 0.16 0.21 -0.04 3.65 1.66 2qx1B1 PHE 204 H -0.10 0.09 0.27 -0.55 8.34 8.05 2qx1B1 PHE 204 HA -0.13 0.33 0.88 -0.75 4.62 4.95 2qx1B1 PHE 204 HB2 -0.08 -0.07 0.06 -0.04 3.15 3.02 2qx1B1 PHE 204 HB3 -0.06 -0.01 0.19 -0.04 3.06 3.14 2qx1B1 PHE 204 HD2 -0.06 0.12 -0.25 -0.04 7.28 7.05 2qx1B1 PHE 204 HE2 -0.02 0.05 -0.08 -0.04 7.38 7.28 2qx1B1 PHE 204 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.25 2qx1B1 VAL 205 H 0.07 0.46 0.25 -0.55 8.24 8.47 2qx1B1 VAL 205 HA -0.08 0.22 0.84 -0.75 4.13 4.35 2qx1B1 VAL 205 HB -0.17 -0.00 0.07 -0.04 2.12 1.97 2qx1B1 VAL 205 HG13 -0.22 0.01 -0.06 -0.04 0.97 0.65 2qx1B1 VAL 205 HG23 -0.32 -0.02 -0.07 -0.04 0.95 0.49 2qx1B1 ARG 206 H -0.02 0.71 0.40 -0.55 8.46 8.99 2qx1B1 ARG 206 HA 0.04 0.08 0.87 -0.75 4.34 4.57 2qx1B1 ARG 206 HB2 0.00 0.02 0.05 -0.04 1.90 1.92 2qx1B1 ARG 206 HB3 0.02 0.01 0.02 -0.04 1.80 1.80 2qx1B1 ARG 206 HG2 0.00 0.04 -0.31 -0.04 1.67 1.36 2qx1B1 ARG 206 HG3 0.00 0.01 -0.06 -0.04 1.67 1.58 2qx1B1 ARG 206 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 2qx1B1 ARG 206 HD3 0.02 0.18 0.05 -0.04 3.22 3.43 2qx1B1 LEU 207 H 0.08 0.18 0.17 -0.55 8.37 8.26 2qx1B1 LEU 207 HA 0.09 0.38 1.04 -0.75 4.35 5.11 2qx1B1 LEU 207 HB2 0.23 -0.02 0.01 -0.04 1.64 1.82 2qx1B1 LEU 207 HB3 0.19 -0.04 0.04 -0.04 1.64 1.79 2qx1B1 LEU 207 HG 0.09 -0.06 -0.22 -0.04 1.64 1.41 2qx1B1 LEU 207 HD13 0.13 -0.01 -0.23 -0.04 0.93 0.78 2qx1B1 LEU 207 HD23 0.04 0.01 -0.02 -0.04 0.89 0.87 2qx1B1 GLU 208 H 0.07 0.50 0.20 -0.55 8.60 8.82 2qx1B1 GLU 208 HA 0.06 0.16 0.89 -0.75 4.29 4.65 2qx1B1 GLU 208 HB2 0.05 -0.12 0.26 -0.04 2.09 2.24 2qx1B1 GLU 208 HB3 0.05 -0.01 0.12 -0.04 1.99 2.11 2qx1B1 GLU 208 HG2 0.03 0.28 0.10 -0.04 2.34 2.71 2qx1B1 GLU 208 HG3 0.02 -0.04 0.01 -0.04 2.34 2.29 2qx1B1 GLY 209 H 0.09 0.31 -0.03 -0.55 8.43 8.24 2qx1B1 GLY 209 HA2 0.13 0.02 0.27 -0.51 4.01 3.92 2qx1B1 GLY 209 HA3 0.11 0.15 0.35 -0.51 4.01 4.10 2qx1B1 PRO 210 HA 0.07 0.07 0.32 -0.51 4.44 4.39 2qx1B1 PRO 210 HB2 0.07 0.04 0.01 -0.04 2.28 2.36 2qx1B1 PRO 210 HB3 0.04 0.08 0.08 -0.04 2.02 2.17 2qx1B1 PRO 210 HG2 0.05 0.09 0.05 -0.04 2.03 2.18 2qx1B1 PRO 210 HG3 0.03 0.09 0.08 -0.04 2.03 2.19 2qx1B1 PRO 210 HD2 0.07 0.06 -0.11 -0.04 3.68 3.65 2qx1B1 PRO 210 HD3 0.07 0.12 0.16 -0.04 3.65 3.96 2qx1B1 ALA 211 H 0.10 0.19 -0.26 -0.55 8.40 7.88 2qx1B1 ALA 211 HA 0.13 0.07 0.39 -0.75 4.34 4.17 2qx1B1 ALA 211 HB3 0.06 0.03 0.09 -0.04 1.41 1.55 2qx1B1 VAL 212 H 0.15 0.51 -0.09 -0.55 8.24 8.27 2qx1B1 VAL 212 HA 0.26 0.05 0.50 -0.75 4.13 4.18 2qx1B1 VAL 212 HB 0.18 0.08 0.01 -0.04 2.12 2.36 2qx1B1 VAL 212 HG13 0.28 -0.02 -0.09 -0.04 0.97 1.10 2qx1B1 VAL 212 HG23 0.09 0.05 -0.08 -0.04 0.95 0.96 2qx1B1 PHE 213 H 0.28 0.77 0.05 -0.55 8.34 8.88 2qx1B1 PHE 213 HA 0.01 -0.03 0.46 -0.75 4.62 4.31 2qx1B1 PHE 213 HB2 0.03 0.04 0.06 -0.04 3.15 3.24 2qx1B1 PHE 213 HB3 0.02 0.06 0.12 -0.04 3.06 3.21 2qx1B1 PHE 213 HD2 -0.08 0.02 -0.19 -0.04 7.28 7.00 2qx1B1 PHE 213 HE2 -0.13 -0.00 -0.08 -0.04 7.38 7.13 2qx1B1 PHE 213 HZ -0.09 0.06 -0.18 -0.04 7.32 7.06 2qx1B1 ARG 214 H 0.29 0.62 -0.07 -0.55 8.46 8.74 2qx1B1 ARG 214 HA 0.16 0.02 0.30 -0.75 4.34 4.07 2qx1B1 ARG 214 HB2 0.24 0.11 0.15 -0.04 1.90 2.35 2qx1B1 ARG 214 HB3 0.24 0.04 0.11 -0.04 1.80 2.14 2qx1B1 ARG 214 HG2 0.51 -0.02 -0.05 -0.04 1.67 2.06 2qx1B1 ARG 214 HG3 0.32 -0.01 -0.00 -0.04 1.67 1.94 2qx1B1 ARG 214 HD2 0.23 -0.01 -0.13 -0.04 3.22 3.27 2qx1B1 ARG 214 HD3 0.16 -0.00 -0.05 -0.04 3.22 3.29 2qx1B1 TRP 215 H 0.33 0.45 -0.23 -0.55 7.97 7.98 2qx1B1 TRP 215 HA 0.04 0.03 0.34 -0.75 4.62 4.28 2qx1B1 TRP 215 HB2 0.05 0.07 0.15 -0.04 3.23 3.46 2qx1B1 TRP 215 HB3 0.02 0.02 0.21 -0.04 3.23 3.43 2qx1B1 TRP 215 HD1 0.04 0.01 -0.02 -0.04 7.22 7.21 2qx1B1 TRP 215 HE1 0.08 0.02 -0.13 -0.04 10.20 10.13 2qx1B1 TRP 215 HE3 0.03 0.05 0.02 -0.04 7.59 7.65 2qx1B1 TRP 215 HZ2 0.34 0.02 -0.33 -0.04 7.44 7.43 2qx1B1 TRP 215 HZ3 0.21 -0.13 -0.01 -0.04 7.13 7.16 2qx1B1 TRP 215 HH2 0.24 0.23 -0.12 -0.04 7.19 7.50 2qx1B1 ALA 216 H 0.08 0.57 -0.04 -0.55 8.40 8.46 2qx1B1 ALA 216 HA -1.05 -0.04 0.32 -0.75 4.34 2.81 2qx1B1 ALA 216 HB3 -0.71 0.00 0.06 -0.04 1.41 0.72 2qx1B1 ALA 217 H -0.45 0.72 -0.15 -0.55 8.40 7.98 2qx1B1 ALA 217 HA -0.52 -0.00 0.23 -0.75 4.34 3.28 2qx1B1 ALA 217 HB3 -0.89 -0.01 0.06 -0.04 1.41 0.52 2qx1B1 PHE 218 H -0.27 0.44 -0.26 -0.55 8.34 7.70 2qx1B1 PHE 218 HA -0.12 0.17 0.77 -0.75 4.62 4.68 2qx1B1 PHE 218 HB2 -0.05 0.13 0.07 -0.04 3.15 3.26 2qx1B1 PHE 218 HB3 -0.05 -0.04 0.10 -0.04 3.06 3.03 2qx1B1 PHE 218 HD2 -0.00 0.05 -0.02 -0.04 7.28 7.27 2qx1B1 PHE 218 HE2 0.05 -0.02 -0.04 -0.04 7.38 7.33 2qx1B1 PHE 218 HZ 0.07 -0.02 -0.04 -0.04 7.32 7.29 2qx1B1 LYS 219 H -0.33 0.30 -0.07 -0.55 8.42 7.77 2qx1B1 LYS 219 HA -0.17 0.21 1.00 -0.75 4.32 4.60 2qx1B1 LYS 219 HB2 -0.79 0.15 0.08 -0.04 1.87 1.27 2qx1B1 LYS 219 HB3 -0.44 -0.08 -0.02 -0.04 1.79 1.21 2qx1B1 LYS 219 HG2 -0.08 0.05 -0.08 -0.04 1.46 1.30 2qx1B1 LYS 219 HG3 -0.09 -0.07 -0.03 -0.04 1.46 1.23 2qx1B1 LYS 219 HD2 -0.09 -0.04 0.03 -0.04 1.69 1.55 2qx1B1 LYS 219 HD3 -0.02 0.09 -0.12 -0.04 1.68 1.60 2qx1B1 LYS 219 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2qx1B1 LYS 219 HE3 0.10 -0.01 -0.04 -0.04 2.99 3.00 2qx1B1 MET 220 H -0.47 0.56 0.11 -0.55 8.47 8.12 2qx1B1 MET 220 HA -0.40 0.01 0.22 -0.75 4.52 3.59 2qx1B1 MET 220 HB2 -0.43 0.26 0.07 -0.04 2.15 2.01 2qx1B1 MET 220 HB3 -0.19 -0.02 -0.02 -0.04 2.03 1.76 2qx1B1 MET 220 HG2 -0.86 -0.01 0.05 -0.04 2.63 1.76 2qx1B1 MET 220 HG3 -0.35 -0.06 -0.10 -0.04 2.56 2.01 2qx1B1 MET 220 HE3 -1.20 -0.02 -0.25 -0.04 2.10 0.59 2qx1B1 GLY 221 H -0.19 0.15 -0.60 -0.55 8.43 7.24 2qx1B1 GLY 221 HA2 -0.12 0.13 0.38 -0.51 4.01 3.89 2qx1B1 GLY 221 HA3 -0.10 0.13 0.14 -0.51 4.01 3.67 2qx1B1 ASP 222 H -0.12 0.25 -0.16 -0.55 8.40 7.82 2qx1B1 ASP 222 HA -0.06 0.10 0.44 -0.75 4.63 4.35 2qx1B1 ASP 222 HB2 -0.11 0.10 0.11 -0.04 2.71 2.78 2qx1B1 ASP 222 HB3 -0.06 -0.01 -0.00 -0.04 2.70 2.59 2qx1B1 VAL 223 H -0.19 0.32 -0.20 -0.55 8.24 7.62 2qx1B1 VAL 223 HA -0.07 0.04 0.36 -0.75 4.13 3.70 2qx1B1 VAL 223 HB -0.23 0.07 0.01 -0.04 2.12 1.94 2qx1B1 VAL 223 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.76 2qx1B1 VAL 223 HG23 -0.67 0.05 -0.10 -0.04 0.95 0.20 2qx1B1 GLY 224 H -0.08 0.53 -0.41 -0.55 8.43 7.92 2qx1B1 GLY 224 HA2 0.02 -0.05 0.36 -0.51 4.01 3.84 2qx1B1 GLY 224 HA3 -0.03 0.12 0.24 -0.51 4.01 3.83 2qx1B1 ARG 225 H -0.05 0.31 -0.26 -0.55 8.46 7.90 2qx1B1 ARG 225 HA -0.03 0.08 0.47 -0.75 4.34 4.10 2qx1B1 ARG 225 HB2 -0.04 0.02 0.22 -0.04 1.90 2.05 2qx1B1 ARG 225 HB3 -0.03 -0.04 -0.03 -0.04 1.80 1.66 2qx1B1 ARG 225 HG2 -0.04 -0.02 0.05 -0.04 1.67 1.62 2qx1B1 ARG 225 HG3 -0.05 0.07 0.01 -0.04 1.67 1.65 2qx1B1 ARG 225 HD2 -0.03 -0.05 -0.01 -0.04 3.22 3.08 2qx1B1 ARG 225 HD3 -0.04 0.03 -0.02 -0.04 3.22 3.15 2qx1B1 ARG 226 H -0.02 0.55 -0.08 -0.55 8.46 8.36 2qx1B1 ARG 226 HA 0.00 0.03 0.51 -0.75 4.34 4.13 2qx1B1 ARG 226 HB2 0.02 0.11 0.14 -0.04 1.90 2.13 2qx1B1 ARG 226 HB3 0.03 -0.02 0.02 -0.04 1.80 1.79 2qx1B1 ARG 226 HG2 0.01 -0.03 0.01 -0.04 1.67 1.62 2qx1B1 ARG 226 HG3 -0.01 0.16 -0.00 -0.04 1.67 1.77 2qx1B1 ARG 226 HD2 0.04 0.01 -0.00 -0.04 3.22 3.23 2qx1B1 ARG 226 HD3 0.03 -0.03 -0.03 -0.04 3.22 3.15 2qx1B1 ALA 227 H 0.02 0.45 -0.20 -0.55 8.40 8.12 2qx1B1 ALA 227 HA 0.03 0.10 0.33 -0.75 4.34 4.05 2qx1B1 ALA 227 HB3 0.04 0.01 -0.08 -0.04 1.41 1.34 2qx1B1 MET 228 H 0.01 0.37 -0.33 -0.55 8.47 7.97 2qx1B1 MET 228 HA 0.01 0.00 0.50 -0.75 4.52 4.28 2qx1B1 MET 228 HB2 -0.01 0.10 0.06 -0.04 2.15 2.26 2qx1B1 MET 228 HB3 -0.01 0.16 -0.03 -0.04 2.03 2.11 2qx1B1 MET 228 HG2 0.01 -0.09 -0.12 -0.04 2.63 2.39 2qx1B1 MET 228 HG3 0.00 0.21 0.04 -0.04 2.56 2.77 2qx1B1 MET 228 HE3 -0.05 0.03 -0.15 -0.04 2.10 1.88 2qx1B1 ASP 229 H 0.00 0.35 -0.23 -0.55 8.40 7.97 2qx1B1 ASP 229 HA -0.00 0.02 0.50 -0.75 4.63 4.39 2qx1B1 ASP 229 HB2 -0.00 0.18 0.24 -0.04 2.71 3.10 2qx1B1 ASP 229 HB3 0.01 0.03 0.15 -0.04 2.70 2.85 2qx1B1 ALA 230 H 0.01 0.69 -0.04 -0.55 8.40 8.52 2qx1B1 ALA 230 HA 0.01 0.01 0.45 -0.75 4.34 4.06 2qx1B1 ALA 230 HB3 0.02 0.01 0.09 -0.04 1.41 1.48 2qx1B1 ALA 231 H 0.01 0.21 -0.39 -0.55 8.40 7.68 2qx1B1 ALA 231 HA 0.01 0.10 0.63 -0.75 4.34 4.33 2qx1B1 ALA 231 HB3 0.02 -0.02 0.11 -0.04 1.41 1.47 2qx1B1 GLY 232 H 0.01 0.29 -0.45 -0.55 8.43 7.74 2qx1B1 GLY 232 HA2 0.00 0.02 0.29 -0.51 4.01 3.81 2qx1B1 GLY 232 HA3 0.00 -0.00 0.38 -0.51 4.01 3.89 2qx1B1 VAL 233 H 0.00 0.60 0.02 -0.55 8.24 8.31 2qx1B1 VAL 233 HA -0.01 0.13 0.88 -0.75 4.13 4.38 2qx1B1 VAL 233 HB -0.00 0.01 -0.12 -0.04 2.12 1.96 2qx1B1 VAL 233 HG13 0.00 0.05 -0.23 -0.04 0.97 0.75 2qx1B1 VAL 233 HG23 0.01 -0.04 -0.10 -0.04 0.95 0.78 2qx1B1 ARG 234 H -0.01 0.12 0.12 -0.55 8.46 8.14 2qx1B1 ARG 234 HA -0.01 0.23 0.68 -0.75 4.34 4.48 2qx1B1 ARG 234 HB2 -0.01 -0.07 0.08 -0.04 1.90 1.86 2qx1B1 ARG 234 HB3 -0.02 0.02 0.11 -0.04 1.80 1.86 2qx1B1 ARG 234 HG2 -0.01 0.06 -0.08 -0.04 1.67 1.60 2qx1B1 ARG 234 HG3 -0.01 0.02 -0.01 -0.04 1.67 1.63 2qx1B1 ARG 234 HD2 -0.01 0.00 0.00 -0.04 3.22 3.17 2qx1B1 ARG 234 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 2qx1B1 PRO 235 HA -0.04 0.04 0.45 -0.51 4.44 4.37 2qx1B1 PRO 235 HB2 -0.04 0.04 0.13 -0.04 2.28 2.37 2qx1B1 PRO 235 HB3 -0.06 0.31 0.14 -0.04 2.02 2.36 2qx1B1 PRO 235 HG2 -0.04 0.03 0.11 -0.04 2.03 2.10 2qx1B1 PRO 235 HG3 -0.04 0.03 0.10 -0.04 2.03 2.08 2qx1B1 PRO 235 HD2 -0.02 0.04 0.24 -0.04 3.68 3.89 2qx1B1 PRO 235 HD3 -0.02 0.22 0.24 -0.04 3.65 4.05 2qx1B1 ASP 236 H -0.02 0.07 -0.25 -0.55 8.40 7.64 2qx1B1 ASP 236 HA -0.02 0.07 0.44 -0.75 4.63 4.36 2qx1B1 ASP 236 HB2 -0.02 -0.00 0.08 -0.04 2.71 2.73 2qx1B1 ASP 236 HB3 -0.02 0.02 0.06 -0.04 2.70 2.72 2qx1B1 GLN 237 H -0.02 0.51 -0.48 -0.55 8.47 7.94 2qx1B1 GLN 237 HA -0.01 0.15 0.66 -0.75 4.36 4.41 2qx1B1 GLN 237 HB2 -0.01 0.12 0.04 -0.04 2.15 2.26 2qx1B1 GLN 237 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.08 2qx1B1 GLN 237 HG2 -0.01 0.02 -0.03 -0.04 2.40 2.34 2qx1B1 GLN 237 HG3 -0.01 -0.12 -0.12 -0.04 2.39 2.10 2qx1B1 GLN 237 HE21 -0.01 0.05 0.05 -0.04 6.97 7.01 2qx1B1 GLN 237 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 2qx1B1 ILE 238 H -0.01 0.32 -0.20 -0.55 8.25 7.80 2qx1B1 ILE 238 HA 0.01 0.07 0.60 -0.75 4.18 4.11 2qx1B1 ILE 238 HB -0.02 0.10 0.09 -0.04 1.89 2.02 2qx1B1 ILE 238 HG12 -0.01 0.02 -0.06 -0.04 1.49 1.40 2qx1B1 ILE 238 HG13 -0.01 -0.02 -0.07 -0.04 1.21 1.07 2qx1B1 ILE 238 HG23 0.05 -0.04 -0.21 -0.04 0.93 0.70 2qx1B1 ILE 238 HD13 0.02 -0.01 -0.24 -0.04 0.88 0.61 2qx1B1 ASP 239 H 0.03 0.74 0.42 -0.55 8.40 9.04 2qx1B1 ASP 239 HA 0.02 0.12 0.69 -0.75 4.63 4.70 2qx1B1 ASP 239 HB2 0.02 0.01 0.21 -0.04 2.71 2.92 2qx1B1 ASP 239 HB3 0.02 -0.03 0.03 -0.04 2.70 2.68 2qx1B1 VAL 240 H 0.06 0.36 0.19 -0.55 8.24 8.30 2qx1B1 VAL 240 HA 0.06 0.29 0.94 -0.75 4.13 4.67 2qx1B1 VAL 240 HB 0.04 -0.08 -0.08 -0.04 2.12 1.96 2qx1B1 VAL 240 HG13 0.02 -0.00 -0.25 -0.04 0.97 0.70 2qx1B1 VAL 240 HG23 0.03 -0.00 -0.24 -0.04 0.95 0.69 2qx1B1 PHE 241 H 0.16 0.71 0.12 -0.55 8.34 8.78 2qx1B1 PHE 241 HA 0.00 0.18 1.06 -0.75 4.62 5.11 2qx1B1 PHE 241 HB2 -0.01 0.04 -0.12 -0.04 3.15 3.03 2qx1B1 PHE 241 HB3 -0.01 -0.01 0.07 -0.04 3.06 3.06 2qx1B1 PHE 241 HD2 -0.01 0.04 -0.02 -0.04 7.28 7.25 2qx1B1 PHE 241 HE2 -0.01 -0.01 -0.15 -0.04 7.38 7.17 2qx1B1 PHE 241 HZ -0.01 -0.07 -0.14 -0.04 7.32 7.06 2qx1B1 VAL 242 H -0.08 0.79 0.18 -0.55 8.24 8.59 2qx1B1 VAL 242 HA -0.28 0.15 1.00 -0.75 4.13 4.25 2qx1B1 VAL 242 HB -0.07 -0.03 0.14 -0.04 2.12 2.12 2qx1B1 VAL 242 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.67 2qx1B1 VAL 242 HG23 -0.04 0.02 -0.24 -0.04 0.95 0.64 2qx1B1 PRO 243 HA -0.19 0.25 1.01 -0.51 4.44 4.99 2qx1B1 PRO 243 HB2 0.00 0.02 -0.02 -0.04 2.28 2.25 2qx1B1 PRO 243 HB3 -0.31 0.03 0.03 -0.04 2.02 1.73 2qx1B1 PRO 243 HG2 -0.25 0.00 -0.02 -0.04 2.03 1.72 2qx1B1 PRO 243 HG3 -0.60 0.09 -0.02 -0.04 2.03 1.46 2qx1B1 PRO 243 HD2 -0.43 0.06 0.21 -0.04 3.68 3.48 2qx1B1 PRO 243 HD3 -1.42 0.19 -0.38 -0.04 3.65 2.00 2qx1B1 HIS 244 H -0.10 0.47 0.29 -0.55 8.41 8.53 2qx1B1 HIS 244 HA -0.20 -0.05 0.41 -0.75 4.63 4.04 2qx1B1 HIS 244 HB2 -0.35 -0.04 0.26 -0.04 3.26 3.10 2qx1B1 HIS 244 HB3 -1.15 0.01 0.18 -0.04 3.20 2.19 2qx1B1 HIS 244 HD2 -0.37 -0.01 -0.11 -0.04 6.97 6.43 2qx1B1 HIS 244 HE1 -0.01 -0.04 0.06 -0.04 7.75 7.72 2qx1B1 GLN 245 H -0.67 0.06 0.05 -0.55 8.47 7.37 2qx1B1 GLN 245 HA -0.21 0.18 0.51 -0.75 4.36 4.09 2qx1B1 GLN 245 HB2 -0.26 0.02 0.14 -0.04 2.15 2.01 2qx1B1 GLN 245 HB3 -0.17 -0.05 -0.01 -0.04 2.02 1.75 2qx1B1 GLN 245 HG2 -0.21 0.09 -0.06 -0.04 2.40 2.17 2qx1B1 GLN 245 HG3 -0.14 -0.05 -0.07 -0.04 2.39 2.09 2qx1B1 GLN 245 HE21 -0.14 0.26 -0.13 -0.04 6.97 6.92 2qx1B1 GLN 245 HE22 -0.19 0.59 -0.19 -0.04 7.69 7.87 2qx1B1 ALA 246 H -0.13 0.42 -0.05 -0.55 8.40 8.10 2qx1B1 ALA 246 HA -0.08 0.09 0.71 -0.75 4.34 4.31 2qx1B1 ALA 246 HB3 0.23 0.00 0.00 -0.04 1.41 1.61 2qx1B1 ASN 247 H -0.02 0.13 -0.04 -0.55 8.53 8.05 2qx1B1 ASN 247 HA -0.01 0.26 0.78 -0.75 4.76 5.04 2qx1B1 ASN 247 HB2 0.07 0.15 -0.43 -0.04 2.88 2.63 2qx1B1 ASN 247 HB3 0.01 -0.12 0.02 -0.04 2.79 2.67 2qx1B1 ASN 247 HD21 0.12 0.42 0.26 -0.04 7.03 7.79 2qx1B1 ASN 247 HD22 0.09 0.03 0.18 -0.04 7.74 8.01 2qx1B1 SER 248 H -0.06 1.16 0.29 -0.55 8.46 9.31 2qx1B1 SER 248 HA -0.05 0.05 0.42 -0.75 4.49 4.15 2qx1B1 SER 248 HB2 -0.13 0.07 -0.16 -0.04 3.95 3.69 2qx1B1 SER 248 HB3 -0.10 0.04 -0.12 -0.04 3.93 3.72 2qx1B1 ARG 249 H 0.00 0.14 -0.28 -0.55 8.46 7.78 2qx1B1 ARG 249 HA 0.01 0.14 0.45 -0.75 4.34 4.18 2qx1B1 ARG 249 HB2 0.41 -0.03 0.00 -0.04 1.90 2.24 2qx1B1 ARG 249 HB3 0.17 0.04 0.02 -0.04 1.80 1.99 2qx1B1 ARG 249 HG2 -0.01 -0.16 -0.19 -0.04 1.67 1.27 2qx1B1 ARG 249 HG3 0.02 0.16 -0.02 -0.04 1.67 1.78 2qx1B1 ARG 249 HD2 -0.10 0.37 0.02 -0.04 3.22 3.46 2qx1B1 ARG 249 HD3 -0.03 -0.03 -0.01 -0.04 3.22 3.11 2qx1B1 ILE 250 H -0.11 0.08 -0.19 -0.55 8.25 7.48 2qx1B1 ILE 250 HA -0.68 0.08 0.44 -0.75 4.18 3.26 2qx1B1 ILE 250 HB -0.14 0.10 0.14 -0.04 1.89 1.95 2qx1B1 ILE 250 HG12 -1.25 0.07 0.08 -0.04 1.49 0.35 2qx1B1 ILE 250 HG13 -0.77 -0.04 0.04 -0.04 1.21 0.40 2qx1B1 ILE 250 HG23 -0.35 0.00 -0.24 -0.04 0.93 0.30 2qx1B1 ILE 250 HD13 -0.09 -0.02 -0.05 -0.04 0.88 0.68 2qx1B1 ASN 251 H -0.05 0.43 -0.14 -0.55 8.53 8.22 2qx1B1 ASN 251 HA 0.05 0.01 0.28 -0.75 4.76 4.34 2qx1B1 ASN 251 HB2 -0.01 0.04 0.07 -0.04 2.88 2.94 2qx1B1 ASN 251 HB3 0.03 0.07 0.03 -0.04 2.79 2.88 2qx1B1 ASN 251 HD21 -0.06 0.24 0.05 -0.04 7.03 7.23 2qx1B1 ASN 251 HD22 -0.06 -0.02 -0.09 -0.04 7.74 7.53 2qx1B1 GLU 252 H -0.03 0.32 -0.41 -0.55 8.60 7.94 2qx1B1 GLU 252 HA 0.01 0.07 0.57 -0.75 4.29 4.19 2qx1B1 GLU 252 HB2 -0.01 0.08 0.22 -0.04 2.09 2.33 2qx1B1 GLU 252 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.91 2qx1B1 GLU 252 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 2qx1B1 GLU 252 HG3 -0.02 0.07 0.06 -0.04 2.34 2.40 2qx1B1 LEU 253 H -0.07 0.45 -0.10 -0.55 8.37 8.11 2qx1B1 LEU 253 HA -0.03 0.01 0.42 -0.75 4.35 3.99 2qx1B1 LEU 253 HB2 -0.20 0.12 0.22 -0.04 1.64 1.74 2qx1B1 LEU 253 HB3 -0.11 -0.00 0.05 -0.04 1.64 1.53 2qx1B1 LEU 253 HG 0.00 0.14 0.10 -0.04 1.64 1.84 2qx1B1 LEU 253 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 2qx1B1 LEU 253 HD23 0.03 -0.01 0.00 -0.04 0.89 0.87 2qx1B1 LEU 254 H -0.09 0.45 -0.09 -0.55 8.37 8.09 2qx1B1 LEU 254 HA -0.11 0.04 0.42 -0.75 4.35 3.94 2qx1B1 LEU 254 HB2 0.09 0.07 0.02 -0.04 1.64 1.77 2qx1B1 LEU 254 HB3 0.04 -0.01 -0.11 -0.04 1.64 1.52 2qx1B1 LEU 254 HG -0.20 0.06 -0.08 -0.04 1.64 1.38 2qx1B1 LEU 254 HD13 -0.01 -0.02 -0.15 -0.04 0.93 0.71 2qx1B1 LEU 254 HD23 -0.19 0.04 -0.13 -0.04 0.89 0.57 2qx1B1 VAL 255 H -0.01 0.34 -0.48 -0.55 8.24 7.54 2qx1B1 VAL 255 HA -0.27 0.03 0.37 -0.75 4.13 3.51 2qx1B1 VAL 255 HB 0.00 0.15 0.16 -0.04 2.12 2.39 2qx1B1 VAL 255 HG13 -0.03 -0.01 -0.17 -0.04 0.97 0.72 2qx1B1 VAL 255 HG23 0.15 0.04 0.02 -0.04 0.95 1.11 2qx1B1 LYS 256 H -0.05 0.35 -0.05 -0.55 8.42 8.12 2qx1B1 LYS 256 HA -0.04 0.06 0.48 -0.75 4.32 4.06 2qx1B1 LYS 256 HB2 -0.02 0.05 0.16 -0.04 1.87 2.02 2qx1B1 LYS 256 HB3 -0.02 0.02 0.11 -0.04 1.79 1.86 2qx1B1 LYS 256 HG2 -0.01 -0.04 -0.00 -0.04 1.46 1.37 2qx1B1 LYS 256 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 2qx1B1 LYS 256 HD2 -0.02 0.03 0.02 -0.04 1.69 1.68 2qx1B1 LYS 256 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2qx1B1 LYS 256 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.93 2qx1B1 LYS 256 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.91 2qx1B1 ASN 257 H -0.06 0.49 -0.07 -0.55 8.53 8.35 2qx1B1 ASN 257 HA -0.04 -0.02 0.30 -0.75 4.76 4.25 2qx1B1 ASN 257 HB2 -0.04 0.06 0.11 -0.04 2.88 2.97 2qx1B1 ASN 257 HB3 -0.09 0.07 0.11 -0.04 2.79 2.83 2qx1B1 ASN 257 HD21 -0.01 -0.05 -0.02 -0.04 7.03 6.91 2qx1B1 ASN 257 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 2qx1B1 LEU 258 H -0.15 0.47 -0.34 -0.55 8.37 7.80 2qx1B1 LEU 258 HA -0.12 0.00 0.32 -0.75 4.35 3.80 2qx1B1 LEU 258 HB2 -0.35 0.08 0.02 -0.04 1.64 1.36 2qx1B1 LEU 258 HB3 -0.25 -0.04 -0.03 -0.04 1.64 1.28 2qx1B1 LEU 258 HG -0.20 -0.03 0.01 -0.04 1.64 1.38 2qx1B1 LEU 258 HD13 -0.55 -0.03 -0.13 -0.04 0.93 0.18 2qx1B1 LEU 258 HD23 -0.12 -0.01 -0.02 -0.04 0.89 0.69 2qx1B1 GLN 259 H -0.10 0.42 -0.49 -0.55 8.47 7.76 2qx1B1 GLN 259 HA -0.06 0.05 0.33 -0.75 4.36 3.92 2qx1B1 GLN 259 HB2 -0.06 0.05 0.10 -0.04 2.15 2.20 2qx1B1 GLN 259 HB3 -0.04 -0.09 0.07 -0.04 2.02 1.92 2qx1B1 GLN 259 HG2 -0.06 0.27 -0.24 -0.04 2.40 2.34 2qx1B1 GLN 259 HG3 -0.04 -0.08 -0.10 -0.04 2.39 2.12 2qx1B1 GLN 259 HE21 -0.03 -0.09 -0.01 -0.04 6.97 6.80 2qx1B1 GLN 259 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.64 2qx1B1 LEU 260 H -0.09 0.17 -0.02 -0.55 8.37 7.88 2qx1B1 LEU 260 HA -0.07 0.26 0.77 -0.75 4.35 4.56 2qx1B1 LEU 260 HB2 -0.08 0.04 -0.03 -0.04 1.64 1.53 2qx1B1 LEU 260 HB3 -0.06 -0.02 0.10 -0.04 1.64 1.63 2qx1B1 LEU 260 HG -0.22 -0.03 -0.25 -0.04 1.64 1.09 2qx1B1 LEU 260 HD13 -0.28 -0.03 -0.13 -0.04 0.93 0.45 2qx1B1 LEU 260 HD23 -0.14 0.02 -0.11 -0.04 0.89 0.62 2qx1B1 ARG 261 H -0.03 0.23 0.12 -0.55 8.46 8.23 2qx1B1 ARG 261 HA -0.02 0.09 0.55 -0.75 4.34 4.21 2qx1B1 ARG 261 HB2 -0.01 0.03 0.11 -0.04 1.90 2.00 2qx1B1 ARG 261 HB3 -0.01 -0.18 0.06 -0.04 1.80 1.63 2qx1B1 ARG 261 HG2 -0.01 -0.05 0.13 -0.04 1.67 1.69 2qx1B1 ARG 261 HG3 -0.01 0.23 0.15 -0.04 1.67 2.00 2qx1B1 ARG 261 HD2 -0.01 -0.10 0.05 -0.04 3.22 3.12 2qx1B1 ARG 261 HD3 -0.01 0.08 0.07 -0.04 3.22 3.32 2qx1B1 PRO 262 HA -0.01 0.12 0.48 -0.51 4.44 4.52 2qx1B1 PRO 262 HB2 -0.01 0.00 0.01 -0.04 2.28 2.24 2qx1B1 PRO 262 HB3 -0.01 0.01 0.10 -0.04 2.02 2.09 2qx1B1 PRO 262 HG2 -0.01 0.00 0.08 -0.04 2.03 2.07 2qx1B1 PRO 262 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2qx1B1 PRO 262 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 2qx1B1 PRO 262 HD3 -0.02 0.18 0.24 -0.04 3.65 4.01 2qx1B1 ASP 263 H -0.00 0.03 -0.37 -0.55 8.40 7.51 2qx1B1 ASP 263 HA 0.00 0.20 0.65 -0.75 4.63 4.73 2qx1B1 ASP 263 HB2 0.00 0.02 0.10 -0.04 2.71 2.79 2qx1B1 ASP 263 HB3 -0.00 -0.05 -0.01 -0.04 2.70 2.59 2qx1B1 ALA 263 H 0.00 0.31 -0.39 -0.55 8.40 7.77 2qx1B1 ALA 263 HA 0.02 0.11 0.43 -0.75 4.34 4.14 2qx1B1 ALA 263 HB3 0.01 -0.01 -0.07 -0.04 1.41 1.31 2qx1B1 VAL 264 H 0.03 0.42 0.27 -0.55 8.24 8.42 2qx1B1 VAL 264 HA 0.03 0.04 0.41 -0.75 4.13 3.86 2qx1B1 VAL 264 HB 0.03 -0.06 0.23 -0.04 2.12 2.28 2qx1B1 VAL 264 HG13 0.01 -0.04 -0.25 -0.04 0.97 0.66 2qx1B1 VAL 264 HG23 0.02 0.13 0.17 -0.04 0.95 1.22 2qx1B1 VAL 265 H 0.04 0.21 0.22 -0.55 8.24 8.16 2qx1B1 VAL 265 HA 0.12 0.11 0.75 -0.75 4.13 4.36 2qx1B1 VAL 265 HB 0.05 -0.06 0.08 -0.04 2.12 2.14 2qx1B1 VAL 265 HG13 0.13 0.04 -0.07 -0.04 0.97 1.03 2qx1B1 VAL 265 HG23 0.11 0.05 -0.01 -0.04 0.95 1.06 2qx1B1 ALA 266 H -0.07 0.75 0.35 -0.55 8.40 8.88 2qx1B1 ALA 266 HA -0.05 -0.02 0.49 -0.75 4.34 4.01 2qx1B1 ALA 266 HB3 -0.13 -0.02 0.15 -0.04 1.41 1.36 2qx1B1 ASN 267 H -0.04 0.14 0.14 -0.55 8.53 8.23 2qx1B1 ASN 267 HA -0.06 0.10 0.60 -0.75 4.76 4.64 2qx1B1 ASN 267 HB2 -0.02 0.19 -0.15 -0.04 2.88 2.85 2qx1B1 ASN 267 HB3 -0.02 0.04 0.09 -0.04 2.79 2.85 2qx1B1 ASN 267 HD21 -0.03 0.01 0.07 -0.04 7.03 7.04 2qx1B1 ASN 267 HD22 -0.01 0.05 0.06 -0.04 7.74 7.79 2qx1B1 ASP 268 H -0.06 0.18 0.03 -0.55 8.40 8.00 2qx1B1 ASP 268 HA -0.02 0.14 0.45 -0.75 4.63 4.45 2qx1B1 ASP 268 HB2 -0.05 0.05 0.12 -0.04 2.71 2.79 2qx1B1 ASP 268 HB3 -0.07 0.00 0.02 -0.04 2.70 2.61 2qx1B1 ILE 269 H -0.08 0.09 -0.48 -0.55 8.25 7.23 2qx1B1 ILE 269 HA -0.06 0.06 0.32 -0.75 4.18 3.74 2qx1B1 ILE 269 HB -0.11 -0.04 -0.09 -0.04 1.89 1.61 2qx1B1 ILE 269 HG12 -0.05 -0.01 -0.25 -0.04 1.49 1.13 2qx1B1 ILE 269 HG13 -0.07 0.02 -0.23 -0.04 1.21 0.89 2qx1B1 ILE 269 HG23 -0.08 0.03 -0.19 -0.04 0.93 0.65 2qx1B1 ILE 269 HD13 -0.07 -0.00 -0.48 -0.04 0.88 0.28 2qx1B1 GLU 270 H -0.09 0.35 -0.32 -0.55 8.60 8.00 2qx1B1 GLU 270 HA -0.12 0.25 0.48 -0.75 4.29 4.16 2qx1B1 GLU 270 HB2 -0.11 0.06 0.16 -0.04 2.09 2.15 2qx1B1 GLU 270 HB3 -0.31 0.01 0.03 -0.04 1.99 1.68 2qx1B1 GLU 270 HG2 -0.54 -0.10 0.04 -0.04 2.34 1.70 2qx1B1 GLU 270 HG3 0.02 0.13 0.13 -0.04 2.34 2.59 2qx1B1 HIS 271 H -0.04 0.36 -0.31 -0.55 8.41 7.88 2qx1B1 HIS 271 HA -0.00 0.18 0.84 -0.75 4.63 4.90 2qx1B1 HIS 271 HB2 -0.01 0.03 0.02 -0.04 3.26 3.25 2qx1B1 HIS 271 HB3 -0.02 -0.02 0.14 -0.04 3.20 3.26 2qx1B1 HIS 271 HD2 -0.00 0.03 -0.08 -0.04 6.97 6.86 2qx1B1 HIS 271 HE1 -0.02 -0.05 -0.01 -0.04 7.75 7.63 2qx1B1 THR 272 H 0.01 0.09 0.05 -0.55 8.28 7.88 2qx1B1 THR 272 HA 0.04 0.12 0.95 -0.75 4.39 4.74 2qx1B1 THR 272 HB -0.02 -0.01 -0.10 -0.04 4.32 4.16 2qx1B1 THR 272 HG23 0.00 -0.02 -0.12 -0.04 1.22 1.04 2qx1B1 GLY 273 H -0.01 0.16 0.26 -0.55 8.43 8.30 2qx1B1 GLY 273 HA2 -0.01 0.07 0.33 -0.51 4.01 3.90 2qx1B1 GLY 273 HA3 0.04 0.18 0.55 -0.51 4.01 4.27 2qx1B1 ASN 274 H -0.04 0.66 0.20 -0.55 8.53 8.81 2qx1B1 ASN 274 HA -0.11 0.22 0.81 -0.75 4.76 4.92 2qx1B1 ASN 274 HB2 -0.15 0.16 0.19 -0.04 2.88 3.03 2qx1B1 ASN 274 HB3 -0.24 -0.04 0.09 -0.04 2.79 2.57 2qx1B1 ASN 274 HD21 0.44 -0.10 -0.01 -0.04 7.03 7.32 2qx1B1 ASN 274 HD22 0.37 0.03 0.01 -0.04 7.74 8.11 2qx1B1 THR 275 H -0.00 0.34 -0.06 -0.55 8.28 8.01 2qx1B1 THR 275 HA 0.14 0.25 0.57 -0.75 4.39 4.60 2qx1B1 THR 275 HB 0.07 -0.06 -0.09 -0.04 4.32 4.19 2qx1B1 THR 275 HG23 0.06 0.05 -0.46 -0.04 1.22 0.84 2qx1B1 SER 276 H 0.23 0.12 -0.59 -0.55 8.46 7.66 2qx1B1 SER 276 HA 0.35 0.04 0.25 -0.75 4.49 4.38 2qx1B1 SER 276 HB2 0.22 0.12 -0.10 -0.04 3.95 4.15 2qx1B1 SER 276 HB3 0.13 0.11 -0.17 -0.04 3.93 3.95 2qx1B1 ALA 277 H 0.09 0.10 0.12 -0.55 8.40 8.17 2qx1B1 ALA 277 HA 0.10 0.22 0.42 -0.75 4.34 4.32 2qx1B1 ALA 277 HB3 0.09 0.04 0.04 -0.04 1.41 1.54 2qx1B1 ALA 278 H 0.07 0.42 -0.63 -0.55 8.40 7.71 2qx1B1 ALA 278 HA -0.05 0.14 0.71 -0.75 4.34 4.38 2qx1B1 ALA 278 HB3 0.02 0.01 -0.29 -0.04 1.41 1.11 2qx1B1 SER 279 H 0.06 0.68 -0.28 -0.55 8.46 8.37 2qx1B1 SER 279 HA -0.08 0.08 0.18 -0.75 4.49 3.92 2qx1B1 SER 279 HB2 0.08 0.23 0.11 -0.04 3.95 4.33 2qx1B1 SER 279 HB3 -0.21 -0.06 -0.02 -0.04 3.93 3.60 2qx1B1 ILE 280 H -0.10 0.13 -0.16 -0.55 8.25 7.57 2qx1B1 ILE 280 HA -0.14 0.09 0.20 -0.75 4.18 3.57 2qx1B1 ILE 280 HB -0.18 -0.01 -0.02 -0.04 1.89 1.64 2qx1B1 ILE 280 HG12 -0.06 0.13 -0.32 -0.04 1.49 1.20 2qx1B1 ILE 280 HG13 0.00 -0.17 -0.13 -0.04 1.21 0.87 2qx1B1 ILE 280 HG23 -0.03 0.03 -0.24 -0.04 0.93 0.64 2qx1B1 ILE 280 HD13 0.09 0.03 -0.29 -0.04 0.88 0.66 2qx1B1 PRO 281 HA -0.25 0.11 0.43 -0.51 4.44 4.23 2qx1B1 PRO 281 HB2 -0.22 0.05 -0.22 -0.04 2.28 1.84 2qx1B1 PRO 281 HB3 -0.51 0.04 -0.06 -0.04 2.02 1.46 2qx1B1 PRO 281 HG2 -0.34 0.09 0.06 -0.04 2.03 1.81 2qx1B1 PRO 281 HG3 -0.94 0.04 0.10 -0.04 2.03 1.18 2qx1B1 PRO 281 HD2 -0.46 -0.08 -0.32 -0.04 3.68 2.78 2qx1B1 PRO 281 HD3 -1.72 0.09 -0.01 -0.04 3.65 1.97 2qx1B1 LEU 282 H -0.16 0.46 -0.23 -0.55 8.37 7.89 2qx1B1 LEU 282 HA -0.05 0.02 0.45 -0.75 4.35 4.01 2qx1B1 LEU 282 HB2 -0.07 0.20 0.08 -0.04 1.64 1.80 2qx1B1 LEU 282 HB3 -0.05 -0.05 -0.12 -0.04 1.64 1.39 2qx1B1 LEU 282 HG -0.03 -0.01 -0.18 -0.04 1.64 1.37 2qx1B1 LEU 282 HD13 -0.00 -0.04 -0.23 -0.04 0.93 0.62 2qx1B1 LEU 282 HD23 -0.01 0.01 0.01 -0.04 0.89 0.86 2qx1B1 ALA 283 H -0.11 0.58 -0.20 -0.55 8.40 8.12 2qx1B1 ALA 283 HA -0.07 -0.07 0.38 -0.75 4.34 3.82 2qx1B1 ALA 283 HB3 -0.11 0.01 0.06 -0.04 1.41 1.32 2qx1B1 MET 284 H -0.09 0.55 -0.23 -0.55 8.47 8.16 2qx1B1 MET 284 HA -0.03 0.03 0.41 -0.75 4.52 4.17 2qx1B1 MET 284 HB2 -0.07 0.09 0.15 -0.04 2.15 2.28 2qx1B1 MET 284 HB3 -0.02 -0.00 -0.12 -0.04 2.03 1.86 2qx1B1 MET 284 HG2 -0.00 -0.01 -0.07 -0.04 2.63 2.51 2qx1B1 MET 284 HG3 -0.04 0.01 -0.08 -0.04 2.56 2.41 2qx1B1 MET 284 HE3 0.05 -0.01 -0.24 -0.04 2.10 1.86 2qx1B1 ALA 285 H -0.04 0.42 -0.29 -0.55 8.40 7.94 2qx1B1 ALA 285 HA -0.01 0.08 0.34 -0.75 4.34 3.99 2qx1B1 ALA 285 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 2qx1B1 GLU 286 H -0.03 0.46 -0.16 -0.55 8.60 8.33 2qx1B1 GLU 286 HA -0.01 0.05 0.48 -0.75 4.29 4.07 2qx1B1 GLU 286 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 2qx1B1 GLU 286 HB3 -0.02 0.01 0.13 -0.04 1.99 2.07 2qx1B1 GLU 286 HG2 0.00 0.01 -0.00 -0.04 2.34 2.32 2qx1B1 GLU 286 HG3 0.01 -0.01 -0.01 -0.04 2.34 2.29 2qx1B1 LEU 287 H -0.02 0.49 -0.13 -0.55 8.37 8.17 2qx1B1 LEU 287 HA -0.00 -0.02 0.40 -0.75 4.35 3.97 2qx1B1 LEU 287 HB2 -0.01 0.16 0.06 -0.04 1.64 1.80 2qx1B1 LEU 287 HB3 -0.00 -0.03 -0.11 -0.04 1.64 1.46 2qx1B1 LEU 287 HG -0.03 0.03 0.06 -0.04 1.64 1.66 2qx1B1 LEU 287 HD13 -0.02 -0.00 -0.16 -0.04 0.93 0.70 2qx1B1 LEU 287 HD23 -0.01 -0.01 -0.16 -0.04 0.89 0.67 2qx1B1 LEU 288 H -0.01 0.42 -0.35 -0.55 8.37 7.89 2qx1B1 LEU 288 HA 0.00 0.22 0.46 -0.75 4.35 4.28 2qx1B1 LEU 288 HB2 -0.00 -0.03 0.16 -0.04 1.64 1.73 2qx1B1 LEU 288 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.55 2qx1B1 LEU 288 HG 0.01 -0.06 -0.14 -0.04 1.64 1.40 2qx1B1 LEU 288 HD13 0.01 -0.03 -0.24 -0.04 0.93 0.63 2qx1B1 LEU 288 HD23 0.01 0.04 -0.12 -0.04 0.89 0.77 2qx1B1 THR 289 H -0.00 0.76 0.02 -0.55 8.28 8.50 2qx1B1 THR 289 HA 0.00 0.00 0.37 -0.75 4.39 4.01 2qx1B1 THR 289 HB -0.00 0.01 0.17 -0.04 4.32 4.46 2qx1B1 THR 289 HG23 -0.00 -0.03 -0.03 -0.04 1.22 1.12 2qx1B1 THR 290 H 0.00 0.45 -0.21 -0.55 8.28 7.97 2qx1B1 THR 290 HA 0.00 0.04 0.42 -0.75 4.39 4.10 2qx1B1 THR 290 HB 0.01 -0.04 0.09 -0.04 4.32 4.33 2qx1B1 THR 290 HG23 0.01 0.07 0.03 -0.04 1.22 1.28 2qx1B1 GLY 291 H 0.00 0.38 -0.26 -0.55 8.43 8.00 2qx1B1 GLY 291 HA2 0.01 0.14 0.36 -0.51 4.01 4.01 2qx1B1 GLY 291 HA3 0.00 0.10 0.80 -0.51 4.01 4.40 2qx1B1 ALA 292 H 0.01 0.02 -0.26 -0.55 8.40 7.61 2qx1B1 ALA 292 HA 0.01 0.03 0.41 -0.75 4.34 4.04 2qx1B1 ALA 292 HB3 0.01 -0.03 0.05 -0.04 1.41 1.40 2qx1B1 ALA 293 H 0.01 0.43 -0.27 -0.55 8.40 8.03 2qx1B1 ALA 293 HA 0.01 0.17 0.76 -0.75 4.34 4.53 2qx1B1 ALA 293 HB3 0.01 -0.04 -0.19 -0.04 1.41 1.15 2qx1B1 LYS 294 H 0.01 0.14 0.08 -0.55 8.42 8.10 2qx1B1 LYS 294 HA 0.01 0.25 0.84 -0.75 4.32 4.67 2qx1B1 LYS 294 HB2 0.01 -0.07 0.00 -0.04 1.87 1.77 2qx1B1 LYS 294 HB3 0.01 0.07 -0.04 -0.04 1.79 1.79 2qx1B1 LYS 294 HG2 0.01 0.02 0.04 -0.04 1.46 1.49 2qx1B1 LYS 294 HG3 0.01 0.17 -0.37 -0.04 1.46 1.22 2qx1B1 LYS 294 HD2 0.01 -0.04 -0.05 -0.04 1.69 1.56 2qx1B1 LYS 294 HD3 0.01 -0.03 -0.02 -0.04 1.68 1.59 2qx1B1 LYS 294 HE2 0.01 -0.08 -0.02 -0.04 2.99 2.86 2qx1B1 LYS 294 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 2qx1B1 PRO 295 HA 0.02 0.05 0.20 -0.51 4.44 4.20 2qx1B1 PRO 295 HB2 0.02 -0.03 0.08 -0.04 2.28 2.31 2qx1B1 PRO 295 HB3 0.02 0.03 -0.11 -0.04 2.02 1.92 2qx1B1 PRO 295 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 2qx1B1 PRO 295 HG3 0.02 0.22 0.16 -0.04 2.03 2.38 2qx1B1 PRO 295 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 2qx1B1 PRO 295 HD3 0.01 0.18 0.19 -0.04 3.65 3.98 2qx1B1 GLY 296 H 0.03 0.31 0.36 -0.55 8.43 8.57 2qx1B1 GLY 296 HA2 0.03 -0.00 0.38 -0.51 4.01 3.91 2qx1B1 GLY 296 HA3 0.02 0.16 0.79 -0.51 4.01 4.46 2qx1B1 ASP 297 H 0.02 0.55 0.08 -0.55 8.40 8.50 2qx1B1 ASP 297 HA 0.01 0.05 0.49 -0.75 4.63 4.43 2qx1B1 ASP 297 HB2 0.02 -0.02 0.13 -0.04 2.71 2.80 2qx1B1 ASP 297 HB3 0.02 -0.03 -0.08 -0.04 2.70 2.57 2qx1B1 LEU 298 H 0.01 0.14 0.26 -0.55 8.37 8.24 2qx1B1 LEU 298 HA 0.02 0.19 0.67 -0.75 4.35 4.48 2qx1B1 LEU 298 HB2 0.01 0.05 0.20 -0.04 1.64 1.85 2qx1B1 LEU 298 HB3 0.01 -0.01 0.34 -0.04 1.64 1.94 2qx1B1 LEU 298 HG 0.02 -0.06 -0.15 -0.04 1.64 1.41 2qx1B1 LEU 298 HD13 0.01 0.02 -0.10 -0.04 0.93 0.83 2qx1B1 LEU 298 HD23 0.00 0.05 -0.05 -0.04 0.89 0.86 2qx1B1 ALA 299 H 0.04 1.11 0.50 -0.55 8.40 9.50 2qx1B1 ALA 299 HA 0.06 0.12 1.00 -0.75 4.34 4.78 2qx1B1 ALA 299 HB3 0.04 -0.02 -0.10 -0.04 1.41 1.30 2qx1B1 LEU 300 H 0.13 0.70 0.40 -0.55 8.37 9.05 2qx1B1 LEU 300 HA 0.09 0.18 1.02 -0.75 4.35 4.88 2qx1B1 LEU 300 HB2 0.10 0.04 0.02 -0.04 1.64 1.75 2qx1B1 LEU 300 HB3 0.29 -0.02 0.18 -0.04 1.64 2.04 2qx1B1 LEU 300 HG 0.32 -0.10 -0.32 -0.04 1.64 1.50 2qx1B1 LEU 300 HD13 0.08 0.02 -0.13 -0.04 0.93 0.87 2qx1B1 LEU 300 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 2qx1B1 LEU 301 H 0.08 0.76 0.29 -0.55 8.37 8.95 2qx1B1 LEU 301 HA 0.02 0.26 0.96 -0.75 4.35 4.84 2qx1B1 LEU 301 HB2 0.08 -0.03 0.20 -0.04 1.64 1.85 2qx1B1 LEU 301 HB3 0.10 -0.09 -0.02 -0.04 1.64 1.59 2qx1B1 LEU 301 HG 0.08 0.10 -0.13 -0.04 1.64 1.65 2qx1B1 LEU 301 HD13 0.20 -0.02 -0.14 -0.04 0.93 0.93 2qx1B1 LEU 301 HD23 0.04 -0.01 -0.23 -0.04 0.89 0.65 2qx1B1 ILE 302 H -0.02 0.65 0.25 -0.55 8.25 8.59 2qx1B1 ILE 302 HA 0.10 0.20 1.02 -0.75 4.18 4.74 2qx1B1 ILE 302 HB 0.17 -0.06 0.05 -0.04 1.89 2.01 2qx1B1 ILE 302 HG12 0.13 0.06 -0.20 -0.04 1.49 1.44 2qx1B1 ILE 302 HG13 0.26 -0.03 -0.53 -0.04 1.21 0.88 2qx1B1 ILE 302 HG23 0.16 -0.01 -0.20 -0.04 0.93 0.84 2qx1B1 ILE 302 HD13 0.25 0.03 -0.10 -0.04 0.88 1.01 2qx1B1 GLY 303 H 0.10 0.42 0.12 -0.55 8.43 8.52 2qx1B1 GLY 303 HA2 -0.04 0.04 0.93 -0.51 4.01 4.44 2qx1B1 GLY 303 HA3 0.04 0.00 0.30 -0.51 4.01 3.84 2qx1B1 TYR 304 H -0.39 0.23 0.16 -0.55 8.29 7.73 2qx1B1 TYR 304 HA 0.25 0.38 0.85 -0.75 4.56 5.29 2qx1B1 TYR 304 HB2 0.19 0.03 0.04 -0.04 3.06 3.28 2qx1B1 TYR 304 HB3 -0.05 0.10 -0.10 -0.04 2.98 2.88 2qx1B1 TYR 304 HD2 0.10 0.01 -0.27 -0.04 7.15 6.95 2qx1B1 TYR 304 HE2 0.03 0.02 -0.06 -0.04 6.85 6.80 2qx1B1 GLY 305 H 0.48 0.60 0.29 -0.55 8.43 9.25 2qx1B1 GLY 305 HA2 0.29 0.12 0.30 -0.51 4.01 4.21 2qx1B1 GLY 305 HA3 0.04 -0.13 0.70 -0.51 4.01 4.10 2qx1B1 ALA 306 H 0.07 0.01 0.23 -0.55 8.40 8.16 2qx1B1 ALA 306 HA -0.00 0.13 0.43 -0.75 4.34 4.14 2qx1B1 ALA 306 HB3 0.02 0.01 0.15 -0.04 1.41 1.54 2qx1B1 GLY 307 H -0.04 0.42 0.26 -0.55 8.43 8.53 2qx1B1 GLY 307 HA2 -0.04 0.08 0.39 -0.51 4.01 3.92 2qx1B1 GLY 307 HA3 -0.02 0.04 0.44 -0.51 4.01 3.96 2qx1B1 LEU 308 H -0.16 -0.10 -0.41 -0.55 8.37 7.16 2qx1B1 LEU 308 HA -0.53 0.22 0.35 -0.75 4.35 3.64 2qx1B1 LEU 308 HB2 -0.35 0.32 0.39 -0.04 1.64 1.95 2qx1B1 LEU 308 HB3 -0.88 -0.07 0.11 -0.04 1.64 0.75 2qx1B1 LEU 308 HG -0.46 0.21 -0.08 -0.04 1.64 1.28 2qx1B1 LEU 308 HD13 -1.48 -0.02 0.01 -0.04 0.93 -0.61 2qx1B1 LEU 308 HD23 -0.82 -0.04 0.00 -0.04 0.89 -0.01 2qx1B1 SER 309 H 0.14 0.34 0.06 -0.55 8.46 8.46 2qx1B1 SER 309 HA 0.18 0.23 0.86 -0.75 4.49 5.00 2qx1B1 SER 309 HB2 0.19 -0.11 -0.12 -0.04 3.95 3.87 2qx1B1 SER 309 HB3 0.30 0.05 0.02 -0.04 3.93 4.25 2qx1B1 TYR 310 H -0.06 0.65 0.29 -0.55 8.29 8.61 2qx1B1 TYR 310 HA 0.15 0.16 0.66 -0.75 4.56 4.77 2qx1B1 TYR 310 HB2 0.06 0.06 0.05 -0.04 3.06 3.19 2qx1B1 TYR 310 HB3 0.22 -0.04 -0.09 -0.04 2.98 3.04 2qx1B1 TYR 310 HD2 0.27 0.02 -0.37 -0.04 7.15 7.03 2qx1B1 TYR 310 HE2 0.14 0.07 -0.30 -0.04 6.85 6.72 2qx1B1 ALA 311 H 0.07 0.32 0.23 -0.55 8.40 8.48 2qx1B1 ALA 311 HA -0.14 0.41 0.97 -0.75 4.34 4.82 2qx1B1 ALA 311 HB3 -0.59 -0.01 -0.11 -0.04 1.41 0.66 2qx1B1 ALA 312 H 0.02 0.92 0.42 -0.55 8.40 9.22 2qx1B1 ALA 312 HA 0.05 0.24 1.16 -0.75 4.34 5.04 2qx1B1 ALA 312 HB3 0.07 -0.02 0.04 -0.04 1.41 1.47 2qx1B1 GLN 313 H 0.05 0.50 0.36 -0.55 8.47 8.83 2qx1B1 GLN 313 HA 0.03 0.16 0.30 -0.75 4.36 4.09 2qx1B1 GLN 313 HB2 0.02 0.14 -0.05 -0.04 2.15 2.22 2qx1B1 GLN 313 HB3 0.00 0.04 -0.06 -0.04 2.02 1.97 2qx1B1 GLN 313 HG2 0.04 -0.06 -0.21 -0.04 2.40 2.13 2qx1B1 GLN 313 HG3 0.00 0.05 -0.18 -0.04 2.39 2.22 2qx1B1 GLN 313 HE21 -0.07 0.03 -0.18 -0.04 6.97 6.71 2qx1B1 GLN 313 HE22 -0.03 0.10 -0.21 -0.04 7.69 7.51 2qx1B1 VAL 314 H 0.03 0.23 0.11 -0.55 8.24 8.06 2qx1B1 VAL 314 HA 0.05 0.26 1.01 -0.75 4.13 4.70 2qx1B1 VAL 314 HB 0.03 -0.02 0.09 -0.04 2.12 2.17 2qx1B1 VAL 314 HG13 0.03 0.02 -0.15 -0.04 0.97 0.83 2qx1B1 VAL 314 HG23 0.03 0.00 -0.19 -0.04 0.95 0.75 2qx1B1 VAL 315 H 0.05 0.76 0.38 -0.55 8.24 8.88 2qx1B1 VAL 315 HA 0.04 0.21 0.78 -0.75 4.13 4.40 2qx1B1 VAL 315 HB 0.05 0.13 0.20 -0.04 2.12 2.46 2qx1B1 VAL 315 HG13 0.04 -0.06 -0.20 -0.04 0.97 0.71 2qx1B1 VAL 315 HG23 0.06 -0.03 -0.19 -0.04 0.95 0.75 2qx1B1 ARG 316 H 0.04 0.54 0.35 -0.55 8.46 8.83 2qx1B1 ARG 316 HA 0.03 0.27 0.85 -0.75 4.34 4.74 2qx1B1 ARG 316 HB2 0.04 -0.06 0.16 -0.04 1.90 2.00 2qx1B1 ARG 316 HB3 0.04 -0.01 0.05 -0.04 1.80 1.84 2qx1B1 ARG 316 HG2 0.02 0.07 -0.03 -0.04 1.67 1.69 2qx1B1 ARG 316 HG3 0.03 -0.04 -0.01 -0.04 1.67 1.61 2qx1B1 ARG 316 HD2 0.07 -0.04 -0.05 -0.04 3.22 3.15 2qx1B1 ARG 316 HD3 0.05 -0.02 -0.01 -0.04 3.22 3.20 2qx1B1 MET 317 H 0.03 0.25 0.11 -0.55 8.47 8.31 2qx1B1 MET 317 HA 0.03 0.09 0.33 -0.75 4.52 4.22 2qx1B1 MET 317 HB2 0.02 -0.11 0.23 -0.04 2.15 2.25 2qx1B1 MET 317 HB3 0.02 0.08 -0.15 -0.04 2.03 1.94 2qx1B1 MET 317 HG2 0.03 0.20 -0.07 -0.04 2.63 2.75 2qx1B1 MET 317 HG3 0.02 -0.05 -0.10 -0.04 2.56 2.39 2qx1B1 MET 317 HE3 0.01 -0.02 -0.13 -0.04 2.10 1.92 2qx1B1 PRO 317 HA 0.03 0.35 0.38 -0.51 4.44 4.70 2qx1B1 PRO 317 HB2 0.03 -0.24 -0.22 -0.04 2.28 1.81 2qx1B1 PRO 317 HB3 0.04 0.08 -0.18 -0.04 2.02 1.92 2qx1B1 PRO 317 HG2 0.02 -0.01 -0.19 -0.04 2.03 1.81 2qx1B1 PRO 317 HG3 0.04 -0.01 -0.14 -0.04 2.03 1.87 2qx1B1 PRO 317 HD2 0.02 0.07 0.03 -0.04 3.68 3.77 2qx1B1 PRO 317 HD3 0.04 0.16 0.13 -0.04 3.65 3.93 2qx1B1 LYS 317 H 0.02 0.33 -0.04 -0.55 8.42 8.18 2qx1B1 LYS 317 HA 0.02 0.13 0.30 -0.75 4.32 4.01 2qx1B1 LYS 317 HB2 0.02 0.27 0.17 -0.04 1.87 2.29 2qx1B1 LYS 317 HB3 0.01 0.03 0.16 -0.04 1.79 1.95 2qx1B1 LYS 317 HG2 0.01 0.07 0.10 -0.04 1.46 1.60 2qx1B1 LYS 317 HG3 0.02 -0.39 -0.02 -0.04 1.46 1.03 2qx1B1 LYS 317 HD2 0.01 0.02 0.03 -0.04 1.69 1.71 2qx1B1 LYS 317 HD3 0.01 0.03 -0.05 -0.04 1.68 1.63 2qx1B1 LYS 317 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 2qx1B1 LYS 317 HE3 0.01 0.05 0.04 -0.04 2.99 3.05