============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. PHE 6 1.000 107.421 -8.772 61.363 -99.200 -91.000 TYR 15 0.840 98.161 2.329 62.412 -99.200 -91.000 HIS 17 0.900 107.463 0.825 59.112 -99.200 -91.000 HIS 29 0.900 104.006 -24.005 41.165 -99.200 -91.000 PHE 37 1.000 111.663 -19.614 36.518 -99.200 -91.000 TYR 43 0.840 110.488 -6.531 37.828 -99.200 -91.000 HIS 52 0.900 106.748 -22.677 45.820 -99.200 -91.000 HIS 55 0.900 101.836 -27.835 49.368 -99.200 -91.000 TYR 77 0.840 99.864 -38.568 48.857 -99.200 -91.000 TYR 95 0.840 112.576 -15.708 36.670 -99.200 -91.000 PHE 102 1.000 110.892 -18.438 47.564 -99.200 -91.000 PHE 107 1.000 101.312 -25.756 53.153 -99.200 -91.000 TYR 122 0.840 111.439 -19.857 57.966 -99.200 -91.000 TYR 132 0.840 98.978 -25.512 69.369 -99.200 -91.000 PHE 141 1.000 113.599 -23.699 61.074 -99.200 -91.000 TYR 170 0.840 103.174 -12.508 67.333 -99.200 -91.000 HIS 174 0.900 89.666 -12.637 60.436 -99.200 -91.000 TYR 179 0.840 91.098 -21.935 50.017 -99.200 -91.000 TYR 183 0.840 81.768 -9.419 48.405 -99.200 -91.000 PHE 197 1.000 96.745 -13.523 70.491 -99.200 -91.000 HIS 207 0.900 92.195 -17.779 51.143 -99.200 -91.000 TYR 212 0.840 84.554 -3.916 46.216 -99.200 -91.000 HIS 228 0.900 95.916 -18.575 47.295 -99.200 -91.000 PHE 229 1.000 100.372 -11.960 40.534 -99.200 -91.000 PHE 247 1.000 100.723 -5.928 43.378 -99.200 -91.000 HIS 255 0.900 100.654 5.758 48.984 -99.200 -91.000 PHE 278 1.000 83.185 29.380 52.654 -99.200 -91.000 PHE 280 1.000 83.748 27.532 61.928 -99.200 -91.000 TRP 301 1.040 69.426 34.384 62.689 -99.200 -91.000 TRP6 301 1.020 68.685 32.815 64.289 -99.200 -91.000 PHE 310 1.000 80.716 40.792 70.716 -99.200 -91.000 TYR 315 0.840 71.870 34.554 69.172 -99.200 -91.000 PHE 319 1.000 69.973 36.218 73.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wqpA1 GLN 2 HA -0.28 -0.08 0.25 -0.75 4.36 3.50 2wqpA1 GLN 2 HB2 -0.95 0.04 0.12 -0.04 2.15 1.33 2wqpA1 GLN 2 HB3 -1.23 -0.10 0.19 -0.04 2.02 0.84 2wqpA1 GLN 2 HG2 -0.23 0.03 0.04 -0.04 2.40 2.20 2wqpA1 GLN 2 HG3 -0.22 -0.05 -0.08 -0.04 2.39 2.00 2wqpA1 GLN 2 HE21 -0.06 -0.03 0.05 -0.04 6.97 6.89 2wqpA1 GLN 2 HE22 -0.09 -0.05 0.02 -0.04 7.69 7.53 2wqpA1 ASN 3 H -0.57 0.29 0.22 -0.55 8.53 7.93 2wqpA1 ASN 3 HA -0.09 0.10 0.51 -0.75 4.76 4.52 2wqpA1 ASN 3 HB2 -0.04 -0.08 0.24 -0.04 2.88 2.95 2wqpA1 ASN 3 HB3 -0.10 0.15 -0.10 -0.04 2.79 2.69 2wqpA1 ASN 3 HD21 -0.02 -0.00 0.04 -0.04 7.03 7.02 2wqpA1 ASN 3 HD22 -0.08 0.02 -0.06 -0.04 7.74 7.58 2wqpA1 ASN 4 H -0.01 0.16 0.15 -0.55 8.53 8.29 2wqpA1 ASN 4 HA 0.04 0.22 0.88 -0.75 4.76 5.15 2wqpA1 ASN 4 HB2 0.01 -0.01 0.06 -0.04 2.88 2.91 2wqpA1 ASN 4 HB3 0.02 0.01 0.15 -0.04 2.79 2.93 2wqpA1 ASN 4 HD21 0.00 0.00 -0.05 -0.04 7.03 6.94 2wqpA1 ASN 4 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 2wqpA1 ASN 5 H 0.02 0.05 -0.07 -0.55 8.53 7.98 2wqpA1 ASN 5 HA 0.05 0.05 0.52 -0.75 4.76 4.63 2wqpA1 ASN 5 HB2 0.03 -0.06 -0.03 -0.04 2.88 2.78 2wqpA1 ASN 5 HB3 0.04 0.11 -0.10 -0.04 2.79 2.79 2wqpA1 ASN 5 HD21 0.01 0.59 0.13 -0.04 7.03 7.72 2wqpA1 ASN 5 HD22 -0.00 0.22 -0.26 -0.04 7.74 7.65 2wqpA1 GLU 6 H 0.09 0.25 0.29 -0.55 8.60 8.69 2wqpA1 GLU 6 HA 0.00 0.28 0.77 -0.75 4.29 4.58 2wqpA1 GLU 6 HB2 0.08 0.02 0.06 -0.04 2.09 2.21 2wqpA1 GLU 6 HB3 0.19 -0.00 -0.17 -0.04 1.99 1.97 2wqpA1 GLU 6 HG2 0.10 0.06 0.01 -0.04 2.34 2.47 2wqpA1 GLU 6 HG3 0.10 -0.03 -0.10 -0.04 2.34 2.26 2wqpA1 PHE 7 H -0.37 0.50 0.33 -0.55 8.34 8.25 2wqpA1 PHE 7 HA 0.01 0.07 0.14 -0.75 4.62 4.09 2wqpA1 PHE 7 HB2 0.01 0.02 0.20 -0.04 3.15 3.34 2wqpA1 PHE 7 HB3 0.01 0.12 0.22 -0.04 3.06 3.37 2wqpA1 PHE 7 HD2 -0.01 0.13 -0.38 -0.04 7.28 6.97 2wqpA1 PHE 7 HE2 -0.02 0.01 -0.40 -0.04 7.38 6.93 2wqpA1 PHE 7 HZ 0.01 -0.07 -0.33 -0.04 7.32 6.89 2wqpA1 LYS 8 H 0.24 0.18 0.14 -0.55 8.42 8.42 2wqpA1 LYS 8 HA -0.06 0.30 0.93 -0.75 4.32 4.74 2wqpA1 LYS 8 HB2 0.06 -0.03 0.04 -0.04 1.87 1.90 2wqpA1 LYS 8 HB3 0.02 0.22 -0.27 -0.04 1.79 1.71 2wqpA1 LYS 8 HG2 -0.07 -0.00 -0.36 -0.04 1.46 0.99 2wqpA1 LYS 8 HG3 -0.00 -0.12 -0.27 -0.04 1.46 1.03 2wqpA1 LYS 8 HD2 -0.00 -0.05 -0.10 -0.04 1.69 1.49 2wqpA1 LYS 8 HD3 0.02 -0.01 -0.06 -0.04 1.68 1.59 2wqpA1 LYS 8 HE2 0.00 0.20 -0.03 -0.04 2.99 3.13 2wqpA1 LYS 8 HE3 -0.03 0.02 -0.30 -0.04 2.99 2.63 2wqpA1 ILE 9 H -0.01 0.81 0.12 -0.55 8.25 8.62 2wqpA1 ILE 9 HA 0.11 0.21 0.73 -0.75 4.18 4.47 2wqpA1 ILE 9 HB 0.01 0.02 0.10 -0.04 1.89 1.97 2wqpA1 ILE 9 HG12 0.25 0.04 -0.20 -0.04 1.49 1.54 2wqpA1 ILE 9 HG13 0.15 -0.01 -0.37 -0.04 1.21 0.94 2wqpA1 ILE 9 HG23 0.03 -0.01 -0.23 -0.04 0.93 0.68 2wqpA1 ILE 9 HD13 0.07 -0.02 -0.21 -0.04 0.88 0.67 2wqpA1 GLY 10 H 0.04 0.26 0.01 -0.55 8.43 8.20 2wqpA1 GLY 10 HA2 0.02 0.07 0.33 -0.51 4.01 3.92 2wqpA1 GLY 10 HA3 0.01 0.04 0.60 -0.51 4.01 4.15 2wqpA1 ASN 11 H -0.00 0.18 0.18 -0.55 8.53 8.34 2wqpA1 ASN 11 HA -0.01 0.16 0.69 -0.75 4.76 4.85 2wqpA1 ASN 11 HB2 -0.01 -0.02 0.16 -0.04 2.88 2.97 2wqpA1 ASN 11 HB3 -0.00 -0.03 0.05 -0.04 2.79 2.77 2wqpA1 ASN 11 HD21 -0.01 0.07 0.03 -0.04 7.03 7.08 2wqpA1 ASN 11 HD22 -0.01 -0.05 0.03 -0.04 7.74 7.67 2wqpA1 ARG 12 H -0.02 0.53 -0.30 -0.55 8.46 8.12 2wqpA1 ARG 12 HA -0.06 0.10 0.78 -0.75 4.34 4.41 2wqpA1 ARG 12 HB2 -0.03 -0.00 0.04 -0.04 1.90 1.87 2wqpA1 ARG 12 HB3 -0.04 0.12 0.17 -0.04 1.80 2.02 2wqpA1 ARG 12 HG2 -0.04 -0.04 -0.07 -0.04 1.67 1.49 2wqpA1 ARG 12 HG3 -0.09 -0.02 -0.34 -0.04 1.67 1.19 2wqpA1 ARG 12 HD2 -0.09 0.18 0.01 -0.04 3.22 3.27 2wqpA1 ARG 12 HD3 -0.05 -0.05 0.05 -0.04 3.22 3.13 2wqpA1 SER 13 H -0.17 0.15 0.14 -0.55 8.46 8.04 2wqpA1 SER 13 HA -0.26 0.16 0.66 -0.75 4.49 4.29 2wqpA1 SER 13 HB2 -0.63 -0.03 0.08 -0.04 3.95 3.33 2wqpA1 SER 13 HB3 -1.16 0.03 -0.10 -0.04 3.93 2.66 2wqpA1 VAL 14 H -0.41 0.68 0.38 -0.55 8.24 8.34 2wqpA1 VAL 14 HA -0.16 0.29 0.90 -0.75 4.13 4.41 2wqpA1 VAL 14 HB -0.21 -0.02 -0.03 -0.04 2.12 1.82 2wqpA1 VAL 14 HG13 -0.17 0.02 -0.28 -0.04 0.97 0.50 2wqpA1 VAL 14 HG23 -0.87 0.01 -0.15 -0.04 0.95 -0.09 2wqpA1 GLY 15 H -0.00 0.35 0.12 -0.55 8.43 8.34 2wqpA1 GLY 15 HA2 0.02 -0.04 0.34 -0.51 4.01 3.83 2wqpA1 GLY 15 HA3 0.12 0.27 0.73 -0.51 4.01 4.62 2wqpA1 TYR 16 H 0.16 0.20 0.17 -0.55 8.29 8.27 2wqpA1 TYR 16 HA -0.02 0.17 0.34 -0.75 4.56 4.30 2wqpA1 TYR 16 HB2 -0.01 -0.05 0.22 -0.04 3.06 3.17 2wqpA1 TYR 16 HB3 -0.03 0.17 0.23 -0.04 2.98 3.30 2wqpA1 TYR 16 HD2 -0.03 0.12 0.06 -0.04 7.15 7.26 2wqpA1 TYR 16 HE2 -0.02 -0.05 0.02 -0.04 6.85 6.76 2wqpA1 ASN 17 H -0.03 0.04 -0.28 -0.55 8.53 7.72 2wqpA1 ASN 17 HA -0.22 0.20 0.62 -0.75 4.76 4.61 2wqpA1 ASN 17 HB2 -0.29 -0.02 0.00 -0.04 2.88 2.53 2wqpA1 ASN 17 HB3 -0.22 -0.05 0.14 -0.04 2.79 2.62 2wqpA1 ASN 17 HD21 0.05 -0.02 -0.03 -0.04 7.03 6.99 2wqpA1 ASN 17 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.68 2wqpA1 HIS 18 H -0.07 0.56 -0.52 -0.55 8.41 7.83 2wqpA1 HIS 18 HA -0.05 0.08 0.81 -0.75 4.63 4.72 2wqpA1 HIS 18 HB2 -0.07 0.01 -0.13 -0.04 3.26 3.04 2wqpA1 HIS 18 HB3 -0.05 0.06 0.01 -0.04 3.20 3.18 2wqpA1 HIS 18 HD2 -0.05 0.01 -0.58 -0.04 6.97 6.30 2wqpA1 HIS 18 HE1 -0.01 -0.04 -0.11 -0.04 7.75 7.54 2wqpA1 GLU 19 H 0.08 0.02 0.12 -0.55 8.60 8.27 2wqpA1 GLU 19 HA 0.00 0.09 0.52 -0.75 4.29 4.16 2wqpA1 GLU 19 HB2 0.05 -0.08 0.14 -0.04 2.09 2.17 2wqpA1 GLU 19 HB3 0.03 -0.03 0.11 -0.04 1.99 2.06 2wqpA1 GLU 19 HG2 0.03 -0.08 0.02 -0.04 2.34 2.27 2wqpA1 GLU 19 HG3 0.03 0.27 -0.07 -0.04 2.34 2.53 2wqpA1 PRO 20 HA -0.01 0.20 0.54 -0.51 4.44 4.66 2wqpA1 PRO 20 HB2 -0.01 -0.13 -0.16 -0.04 2.28 1.94 2wqpA1 PRO 20 HB3 -0.01 -0.02 -0.11 -0.04 2.02 1.85 2wqpA1 PRO 20 HG2 -0.03 -0.03 0.04 -0.04 2.03 1.97 2wqpA1 PRO 20 HG3 -0.04 0.22 0.12 -0.04 2.03 2.29 2wqpA1 PRO 20 HD2 0.00 -0.03 0.09 -0.04 3.68 3.70 2wqpA1 PRO 20 HD3 -0.04 0.18 0.26 -0.04 3.65 4.01 2wqpA1 LEU 21 H -0.01 0.56 0.27 -0.55 8.37 8.64 2wqpA1 LEU 21 HA 0.00 0.16 0.84 -0.75 4.35 4.60 2wqpA1 LEU 21 HB2 -0.03 0.14 0.01 -0.04 1.64 1.71 2wqpA1 LEU 21 HB3 -0.02 -0.07 0.18 -0.04 1.64 1.69 2wqpA1 LEU 21 HG 0.01 -0.09 -0.53 -0.04 1.64 0.98 2wqpA1 LEU 21 HD13 0.00 -0.00 -0.06 -0.04 0.93 0.83 2wqpA1 LEU 21 HD23 -0.03 -0.01 -0.18 -0.04 0.89 0.64 2wqpA1 ILE 22 H 0.05 0.23 0.10 -0.55 8.25 8.08 2wqpA1 ILE 22 HA 0.05 0.24 0.94 -0.75 4.18 4.65 2wqpA1 ILE 22 HB 0.24 -0.01 0.09 -0.04 1.89 2.17 2wqpA1 ILE 22 HG12 -0.02 -0.04 -0.19 -0.04 1.49 1.20 2wqpA1 ILE 22 HG13 -0.02 0.02 -0.26 -0.04 1.21 0.91 2wqpA1 ILE 22 HG23 0.18 -0.02 -0.22 -0.04 0.93 0.83 2wqpA1 ILE 22 HD13 -0.29 0.01 -0.17 -0.04 0.88 0.39 2wqpA1 ILE 23 H 0.04 0.78 0.34 -0.55 8.25 8.87 2wqpA1 ILE 23 HA 0.00 0.18 0.75 -0.75 4.18 4.35 2wqpA1 ILE 23 HB 0.01 -0.07 0.10 -0.04 1.89 1.89 2wqpA1 ILE 23 HG12 -0.01 0.07 -0.23 -0.04 1.49 1.28 2wqpA1 ILE 23 HG13 0.01 0.05 -0.28 -0.04 1.21 0.95 2wqpA1 ILE 23 HG23 -0.03 -0.02 -0.33 -0.04 0.93 0.50 2wqpA1 ILE 23 HD13 0.01 -0.02 -0.23 -0.04 0.88 0.59 2wqpA1 CYS 24 H -0.06 0.66 0.17 -0.55 8.50 8.72 2wqpA1 CYS 24 HA 0.06 0.15 0.71 -0.75 4.58 4.75 2wqpA1 CYS 24 HB2 -0.30 0.18 0.32 -0.04 2.97 3.13 2wqpA1 CYS 24 HB3 -0.49 -0.07 -0.00 -0.04 2.97 2.37 2wqpA1 GLU 25 H 0.05 0.71 0.20 -0.55 8.60 9.02 2wqpA1 GLU 25 HA -0.03 0.08 0.59 -0.75 4.29 4.18 2wqpA1 GLU 25 HB2 -0.12 -0.01 -0.12 -0.04 2.09 1.80 2wqpA1 GLU 25 HB3 -0.15 0.19 -0.15 -0.04 1.99 1.84 2wqpA1 GLU 25 HG2 -1.01 -0.02 -0.15 -0.04 2.34 1.11 2wqpA1 GLU 25 HG3 -0.39 -0.05 -0.21 -0.04 2.34 1.65 2wqpA1 ILE 26 H 0.07 0.56 0.35 -0.55 8.25 8.69 2wqpA1 ILE 26 HA 0.20 0.23 0.67 -0.75 4.18 4.52 2wqpA1 ILE 26 HB 0.20 0.08 0.16 -0.04 1.89 2.29 2wqpA1 ILE 26 HG12 0.10 0.06 0.00 -0.04 1.49 1.61 2wqpA1 ILE 26 HG13 0.18 0.09 0.02 -0.04 1.21 1.45 2wqpA1 ILE 26 HG23 0.23 -0.01 -0.09 -0.04 0.93 1.02 2wqpA1 ILE 26 HD13 0.38 0.01 -0.12 -0.04 0.88 1.11 2wqpA1 GLY 27 H 0.08 0.30 -0.04 -0.55 8.43 8.22 2wqpA1 GLY 27 HA2 0.04 -0.01 0.13 -0.51 4.01 3.66 2wqpA1 GLY 27 HA3 0.08 -0.01 0.23 -0.51 4.01 3.80 2wqpA1 ILE 28 H 0.02 0.14 0.17 -0.55 8.25 8.02 2wqpA1 ILE 28 HA -0.32 0.24 0.90 -0.75 4.18 4.24 2wqpA1 ILE 28 HB -0.13 0.02 0.19 -0.04 1.89 1.93 2wqpA1 ILE 28 HG12 -0.04 -0.03 0.03 -0.04 1.49 1.41 2wqpA1 ILE 28 HG13 -0.06 0.04 -0.12 -0.04 1.21 1.02 2wqpA1 ILE 28 HG23 -0.11 0.00 -0.09 -0.04 0.93 0.70 2wqpA1 ILE 28 HD13 -0.15 0.01 -0.00 -0.04 0.88 0.69 2wqpA1 ASN 29 H -0.05 0.66 0.03 -0.55 8.53 8.61 2wqpA1 ASN 29 HA -0.02 -0.01 0.30 -0.75 4.76 4.27 2wqpA1 ASN 29 HB2 0.07 0.24 0.18 -0.04 2.88 3.32 2wqpA1 ASN 29 HB3 0.05 -0.02 0.06 -0.04 2.79 2.84 2wqpA1 ASN 29 HD21 0.18 -0.12 -0.19 -0.04 7.03 6.85 2wqpA1 ASN 29 HD22 0.14 0.54 0.02 -0.04 7.74 8.39 2wqpA1 HIS 30 H -0.44 0.12 -0.44 -0.55 8.41 7.10 2wqpA1 HIS 30 HA 0.05 0.16 0.53 -0.75 4.63 4.61 2wqpA1 HIS 30 HB2 0.04 0.06 0.14 -0.04 3.26 3.46 2wqpA1 HIS 30 HB3 0.09 0.07 -0.01 -0.04 3.20 3.31 2wqpA1 HIS 30 HD2 0.19 0.03 -0.04 -0.04 6.97 7.11 2wqpA1 HIS 30 HE1 0.15 0.43 0.12 -0.04 7.75 8.41 2wqpA1 GLU 31 H -0.03 0.51 -0.24 -0.55 8.60 8.30 2wqpA1 GLU 31 HA 0.04 0.03 0.31 -0.75 4.29 3.92 2wqpA1 GLU 31 HB2 0.05 0.08 -0.24 -0.04 2.09 1.93 2wqpA1 GLU 31 HB3 0.03 -0.03 0.21 -0.04 1.99 2.16 2wqpA1 GLU 31 HG2 -0.00 0.08 -0.01 -0.04 2.34 2.36 2wqpA1 GLU 31 HG3 0.01 0.05 -0.05 -0.04 2.34 2.30 2wqpA1 GLY 32 H 0.79 -0.02 -0.43 -0.55 8.43 8.23 2wqpA1 GLY 32 HA2 0.12 0.12 0.11 -0.51 4.01 3.86 2wqpA1 GLY 32 HA3 0.07 0.32 0.39 -0.51 4.01 4.28 2wqpA1 SER 33 H 0.07 0.47 -0.27 -0.55 8.46 8.19 2wqpA1 SER 33 HA -0.09 0.16 0.88 -0.75 4.49 4.69 2wqpA1 SER 33 HB2 -0.02 0.12 0.03 -0.04 3.95 4.04 2wqpA1 SER 33 HB3 0.01 0.25 0.17 -0.04 3.93 4.31 2wqpA1 LEU 34 H -0.21 0.21 0.18 -0.55 8.37 8.00 2wqpA1 LEU 34 HA -0.38 0.13 0.55 -0.75 4.35 3.90 2wqpA1 LEU 34 HB2 -0.37 -0.02 0.15 -0.04 1.64 1.36 2wqpA1 LEU 34 HB3 -0.91 0.06 -0.02 -0.04 1.64 0.73 2wqpA1 LEU 34 HG -0.25 -0.01 0.02 -0.04 1.64 1.36 2wqpA1 LEU 34 HD13 -0.22 -0.00 0.03 -0.04 0.93 0.70 2wqpA1 LEU 34 HD23 -0.28 0.03 -0.04 -0.04 0.89 0.56 2wqpA1 LYS 35 H -0.22 0.09 -0.05 -0.55 8.42 7.69 2wqpA1 LYS 35 HA -0.21 0.10 0.42 -0.75 4.32 3.88 2wqpA1 LYS 35 HB2 -0.11 0.01 0.10 -0.04 1.87 1.83 2wqpA1 LYS 35 HB3 -0.08 -0.02 0.08 -0.04 1.79 1.73 2wqpA1 LYS 35 HG2 -0.02 0.04 -0.21 -0.04 1.46 1.23 2wqpA1 LYS 35 HG3 -0.03 0.02 0.02 -0.04 1.46 1.42 2wqpA1 LYS 35 HD2 -0.04 -0.01 0.00 -0.04 1.69 1.61 2wqpA1 LYS 35 HD3 -0.03 0.00 -0.02 -0.04 1.68 1.60 2wqpA1 LYS 35 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 2wqpA1 LYS 35 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 2wqpA1 THR 36 H -0.05 0.07 -0.28 -0.55 8.28 7.46 2wqpA1 THR 36 HA 0.04 0.04 0.37 -0.75 4.39 4.08 2wqpA1 THR 36 HB 0.07 0.15 0.21 -0.04 4.32 4.71 2wqpA1 THR 36 HG23 0.08 0.02 0.00 -0.04 1.22 1.28 2wqpA1 ALA 37 H -0.02 0.42 -0.09 -0.55 8.40 8.15 2wqpA1 ALA 37 HA 0.21 -0.00 0.32 -0.75 4.34 4.11 2wqpA1 ALA 37 HB3 0.01 -0.02 0.09 -0.04 1.41 1.46 2wqpA1 PHE 38 H 0.04 0.59 -0.16 -0.55 8.34 8.25 2wqpA1 PHE 38 HA -0.03 0.05 0.43 -0.75 4.62 4.32 2wqpA1 PHE 38 HB2 -0.20 0.06 0.12 -0.04 3.15 3.09 2wqpA1 PHE 38 HB3 -0.38 -0.04 -0.03 -0.04 3.06 2.56 2wqpA1 PHE 38 HD2 -0.34 -0.03 -0.11 -0.04 7.28 6.76 2wqpA1 PHE 38 HE2 -0.23 -0.04 -0.08 -0.04 7.38 6.99 2wqpA1 PHE 38 HZ -0.18 -0.03 -0.16 -0.04 7.32 6.91 2wqpA1 GLU 39 H 0.13 0.46 -0.17 -0.55 8.60 8.48 2wqpA1 GLU 39 HA 0.14 -0.00 0.41 -0.75 4.29 4.08 2wqpA1 GLU 39 HB2 0.09 0.18 0.21 -0.04 2.09 2.52 2wqpA1 GLU 39 HB3 0.08 -0.09 0.13 -0.04 1.99 2.07 2wqpA1 GLU 39 HG2 0.07 -0.06 0.03 -0.04 2.34 2.34 2wqpA1 GLU 39 HG3 0.07 0.11 0.06 -0.04 2.34 2.54 2wqpA1 VAL 41 HA 0.07 -0.08 0.28 -0.75 4.13 3.64 2wqpA1 VAL 41 HB 0.30 0.05 0.10 -0.04 2.12 2.53 2wqpA1 VAL 41 HG13 0.00 -0.00 -0.20 -0.04 0.97 0.73 2wqpA1 VAL 41 HG23 0.19 0.03 0.03 -0.04 0.95 1.17 2wqpA1 ASP 42 H 0.21 0.70 -0.71 -0.55 8.40 8.05 2wqpA1 ASP 42 HA 0.12 0.03 0.40 -0.75 4.63 4.43 2wqpA1 ASP 42 HB2 0.15 0.11 0.17 -0.04 2.71 3.10 2wqpA1 ASP 42 HB3 0.13 -0.09 -0.01 -0.04 2.70 2.69 2wqpA1 ALA 43 H 0.17 0.54 0.28 -0.55 8.40 8.85 2wqpA1 ALA 43 HA 0.13 0.02 0.49 -0.75 4.34 4.22 2wqpA1 ALA 43 HB3 0.23 0.01 0.08 -0.04 1.41 1.69 2wqpA1 ALA 44 H 0.08 0.17 -0.31 -0.55 8.40 7.80 2wqpA1 ALA 44 HA -0.51 -0.00 0.34 -0.75 4.34 3.41 2wqpA1 ALA 44 HB3 -0.57 0.04 0.01 -0.04 1.41 0.84 2wqpA1 TYR 45 H 0.06 0.64 -0.13 -0.55 8.29 8.32 2wqpA1 TYR 45 HA -0.13 0.13 0.35 -0.75 4.56 4.15 2wqpA1 TYR 45 HB2 -0.11 0.04 0.11 -0.04 3.06 3.06 2wqpA1 TYR 45 HB3 -0.06 0.06 0.22 -0.04 2.98 3.15 2wqpA1 TYR 45 HD2 -0.07 0.03 0.03 -0.04 7.15 7.10 2wqpA1 TYR 45 HE2 -0.05 -0.01 0.02 -0.04 6.85 6.77 2wqpA1 ASN 46 H 0.04 0.58 -0.07 -0.55 8.53 8.53 2wqpA1 ASN 46 HA -0.30 0.03 0.40 -0.75 4.76 4.14 2wqpA1 ASN 46 HB2 0.04 0.05 0.16 -0.04 2.88 3.08 2wqpA1 ASN 46 HB3 -0.01 -0.09 0.08 -0.04 2.79 2.73 2wqpA1 ASN 46 HD21 0.12 -0.09 -0.01 -0.04 7.03 7.01 2wqpA1 ASN 46 HD22 0.09 -0.05 -0.07 -0.04 7.74 7.67 2wqpA1 ALA 47 H -0.08 0.38 -0.41 -0.55 8.40 7.74 2wqpA1 ALA 47 HA 0.04 0.00 0.57 -0.75 4.34 4.20 2wqpA1 ALA 47 HB3 0.03 -0.02 0.12 -0.04 1.41 1.50 2wqpA1 GLY 48 H -0.20 0.48 -0.35 -0.55 8.43 7.83 2wqpA1 GLY 48 HA2 -0.10 0.06 0.28 -0.51 4.01 3.73 2wqpA1 GLY 48 HA3 0.09 0.05 0.71 -0.51 4.01 4.35 2wqpA1 ALA 49 H -0.36 0.44 0.05 -0.55 8.40 7.99 2wqpA1 ALA 49 HA -0.03 -0.01 0.42 -0.75 4.34 3.96 2wqpA1 ALA 49 HB3 -0.59 -0.03 -0.07 -0.04 1.41 0.68 2wqpA1 GLU 50 H 0.04 0.06 0.22 -0.55 8.60 8.37 2wqpA1 GLU 50 HA -0.00 0.26 0.81 -0.75 4.29 4.60 2wqpA1 GLU 50 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 2wqpA1 GLU 50 HB3 0.00 0.01 0.05 -0.04 1.99 2.01 2wqpA1 GLU 50 HG2 0.02 0.07 -0.02 -0.04 2.34 2.37 2wqpA1 GLU 50 HG3 0.07 0.00 0.05 -0.04 2.34 2.42 2wqpA1 VAL 51 H -0.04 0.05 0.14 -0.55 8.24 7.84 2wqpA1 VAL 51 HA -0.03 0.52 0.96 -0.75 4.13 4.82 2wqpA1 VAL 51 HB -0.02 -0.05 0.06 -0.04 2.12 2.07 2wqpA1 VAL 51 HG13 -0.05 -0.03 -0.34 -0.04 0.97 0.51 2wqpA1 VAL 51 HG23 -0.01 -0.00 -0.25 -0.04 0.95 0.64 2wqpA1 VAL 52 H -0.04 0.78 0.29 -0.55 8.24 8.72 2wqpA1 VAL 52 HA -0.10 0.21 1.04 -0.75 4.13 4.53 2wqpA1 VAL 52 HB 0.03 0.04 0.14 -0.04 2.12 2.29 2wqpA1 VAL 52 HG13 0.04 -0.03 -0.09 -0.04 0.97 0.85 2wqpA1 VAL 52 HG23 -0.12 0.00 -0.10 -0.04 0.95 0.69 2wqpA1 LYS 53 H -0.06 0.59 0.21 -0.55 8.42 8.61 2wqpA1 LYS 53 HA -0.26 0.38 0.99 -0.75 4.32 4.68 2wqpA1 LYS 53 HB2 -0.09 0.02 -0.21 -0.04 1.87 1.56 2wqpA1 LYS 53 HB3 -0.06 -0.13 -0.09 -0.04 1.79 1.47 2wqpA1 LYS 53 HG2 -0.09 0.21 -0.13 -0.04 1.46 1.41 2wqpA1 LYS 53 HG3 -0.14 -0.03 -0.36 -0.04 1.46 0.88 2wqpA1 LYS 53 HD2 -0.06 -0.03 -0.25 -0.04 1.69 1.30 2wqpA1 LYS 53 HD3 -0.05 0.03 -0.22 -0.04 1.68 1.40 2wqpA1 LYS 53 HE2 -0.03 -0.03 -0.18 -0.04 2.99 2.70 2wqpA1 LYS 53 HE3 -0.06 -0.04 -0.19 -0.04 2.99 2.65 2wqpA1 HIS 54 H -0.21 0.54 0.40 -0.55 8.41 8.59 2wqpA1 HIS 54 HA 0.05 0.07 0.87 -0.75 4.63 4.87 2wqpA1 HIS 54 HB2 0.08 0.10 0.02 -0.04 3.26 3.42 2wqpA1 HIS 54 HB3 -0.01 -0.01 0.04 -0.04 3.20 3.17 2wqpA1 HIS 54 HD2 0.28 0.06 0.13 -0.04 6.97 7.39 2wqpA1 HIS 54 HE1 0.20 -0.10 0.07 -0.04 7.75 7.87 2wqpA1 GLN 55 H -0.61 0.35 0.17 -0.55 8.47 7.84 2wqpA1 GLN 55 HA -0.03 0.11 0.72 -0.75 4.36 4.41 2wqpA1 GLN 55 HB2 0.02 0.01 -0.06 -0.04 2.15 2.08 2wqpA1 GLN 55 HB3 -0.01 0.02 -0.13 -0.04 2.02 1.86 2wqpA1 GLN 55 HG2 0.27 0.05 -0.00 -0.04 2.40 2.68 2wqpA1 GLN 55 HG3 0.08 -0.05 -0.24 -0.04 2.39 2.13 2wqpA1 GLN 55 HE21 0.24 0.02 -0.08 -0.04 6.97 7.11 2wqpA1 GLN 55 HE22 0.15 0.05 -0.11 -0.04 7.69 7.73 2wqpA1 THR 56 H -0.03 0.83 0.19 -0.55 8.28 8.71 2wqpA1 THR 56 HA 0.04 0.16 0.76 -0.75 4.39 4.59 2wqpA1 THR 56 HB 0.05 -0.04 0.17 -0.04 4.32 4.45 2wqpA1 THR 56 HG23 0.11 0.00 -0.14 -0.04 1.22 1.15 2wqpA1 HIS 57 H 0.12 0.31 0.12 -0.55 8.41 8.41 2wqpA1 HIS 57 HA 0.07 0.08 0.77 -0.75 4.63 4.80 2wqpA1 HIS 57 HB2 -0.03 0.01 0.05 -0.04 3.26 3.25 2wqpA1 HIS 57 HB3 -0.09 0.02 -0.13 -0.04 3.20 2.95 2wqpA1 HIS 57 HD2 -0.11 0.11 -0.23 -0.04 6.97 6.69 2wqpA1 HIS 57 HE1 -1.36 0.01 -0.14 -0.04 7.75 6.22 2wqpA1 ILE 58 H 0.10 0.21 0.01 -0.55 8.25 8.02 2wqpA1 ILE 58 HA 0.05 0.21 0.71 -0.75 4.18 4.40 2wqpA1 ILE 58 HB 0.06 -0.11 0.06 -0.04 1.89 1.87 2wqpA1 ILE 58 HG12 0.07 0.14 -0.13 -0.04 1.49 1.52 2wqpA1 ILE 58 HG13 0.08 -0.03 -0.60 -0.04 1.21 0.62 2wqpA1 ILE 58 HG23 0.04 -0.03 -0.10 -0.04 0.93 0.80 2wqpA1 ILE 58 HD13 0.06 -0.02 -0.29 -0.04 0.88 0.60 2wqpA1 VAL 59 H -0.03 0.26 0.03 -0.55 8.24 7.95 2wqpA1 VAL 59 HA -0.14 0.07 -0.05 -0.75 4.13 3.25 2wqpA1 VAL 59 HB -0.68 0.08 0.02 -0.04 2.12 1.50 2wqpA1 VAL 59 HG13 -0.22 0.04 0.01 -0.04 0.97 0.77 2wqpA1 VAL 59 HG23 -0.06 0.01 0.05 -0.04 0.95 0.90 2wqpA1 GLU 60 H 0.01 0.05 -0.07 -0.55 8.60 8.04 2wqpA1 GLU 60 HA 0.12 0.14 0.33 -0.75 4.29 4.13 2wqpA1 GLU 60 HB2 0.06 0.05 0.02 -0.04 2.09 2.18 2wqpA1 GLU 60 HB3 0.09 0.03 0.07 -0.04 1.99 2.14 2wqpA1 GLU 60 HG2 0.04 -0.04 -0.06 -0.04 2.34 2.24 2wqpA1 GLU 60 HG3 0.04 0.05 -0.02 -0.04 2.34 2.38 2wqpA1 ASP 61 H 0.04 0.18 -0.24 -0.55 8.40 7.83 2wqpA1 ASP 61 HA 0.05 0.20 0.76 -0.75 4.63 4.88 2wqpA1 ASP 61 HB2 0.04 -0.02 0.04 -0.04 2.71 2.74 2wqpA1 ASP 61 HB3 0.05 -0.08 -0.01 -0.04 2.70 2.63 2wqpA1 GLU 62 H 0.04 0.34 -0.17 -0.55 8.60 8.27 2wqpA1 GLU 62 HA 0.07 0.20 0.74 -0.75 4.29 4.54 2wqpA1 GLU 62 HB2 0.13 0.18 0.05 -0.04 2.09 2.40 2wqpA1 GLU 62 HB3 0.10 -0.21 -0.12 -0.04 1.99 1.72 2wqpA1 GLU 62 HG2 0.00 0.12 -0.07 -0.04 2.34 2.35 2wqpA1 GLU 62 HG3 0.01 0.05 -0.01 -0.04 2.34 2.35 2wqpA1 SER 64 HA 0.06 0.05 0.24 -0.75 4.49 4.08 2wqpA1 SER 64 HB2 0.02 -0.07 0.14 -0.04 3.95 4.00 2wqpA1 SER 64 HB3 0.03 0.10 0.08 -0.04 3.93 4.09 2wqpA1 ASP 65 H 0.00 0.15 0.13 -0.55 8.40 8.14 2wqpA1 ASP 65 HA -0.13 0.09 0.32 -0.75 4.63 4.16 2wqpA1 ASP 65 HB2 -0.04 0.00 0.11 -0.04 2.71 2.74 2wqpA1 ASP 65 HB3 -0.09 0.02 0.08 -0.04 2.70 2.67 2wqpA1 GLU 66 H -0.00 0.09 -0.33 -0.55 8.60 7.82 2wqpA1 GLU 66 HA -0.02 0.06 0.39 -0.75 4.29 3.97 2wqpA1 GLU 66 HB2 0.01 0.05 -0.00 -0.04 2.09 2.11 2wqpA1 GLU 66 HB3 0.01 0.03 -0.04 -0.04 1.99 1.95 2wqpA1 GLU 66 HG2 0.00 0.04 0.01 -0.04 2.34 2.35 2wqpA1 GLU 66 HG3 -0.01 0.01 0.03 -0.04 2.34 2.34 2wqpA1 ALA 67 H 0.04 0.61 -0.33 -0.55 8.40 8.17 2wqpA1 ALA 67 HA 0.04 0.05 0.41 -0.75 4.34 4.08 2wqpA1 ALA 67 HB3 0.15 0.04 0.03 -0.04 1.41 1.58 2wqpA1 LYS 68 H -0.07 0.51 -0.28 -0.55 8.42 8.03 2wqpA1 LYS 68 HA 0.00 -0.07 0.54 -0.75 4.32 4.04 2wqpA1 LYS 68 HB2 -0.14 0.17 0.09 -0.04 1.87 1.95 2wqpA1 LYS 68 HB3 -0.13 -0.03 0.11 -0.04 1.79 1.69 2wqpA1 LYS 68 HG2 -0.65 -0.05 0.01 -0.04 1.46 0.73 2wqpA1 LYS 68 HG3 -0.66 0.01 0.05 -0.04 1.46 0.81 2wqpA1 LYS 68 HD2 -0.28 0.03 0.06 -0.04 1.69 1.46 2wqpA1 LYS 68 HD3 -0.27 -0.01 0.02 -0.04 1.68 1.37 2wqpA1 LYS 68 HE2 -0.61 0.00 -0.02 -0.04 2.99 2.32 2wqpA1 LYS 68 HE3 -1.23 0.01 -0.04 -0.04 2.99 1.70 2wqpA1 GLN 69 H -0.02 0.44 -0.42 -0.55 8.47 7.92 2wqpA1 GLN 69 HA -0.02 0.17 0.87 -0.75 4.36 4.63 2wqpA1 GLN 69 HB2 -0.01 0.09 0.04 -0.04 2.15 2.22 2wqpA1 GLN 69 HB3 -0.01 -0.04 0.14 -0.04 2.02 2.07 2wqpA1 GLN 69 HG2 -0.03 0.03 -0.02 -0.04 2.40 2.34 2wqpA1 GLN 69 HG3 -0.02 -0.04 0.00 -0.04 2.39 2.29 2wqpA1 GLN 69 HE21 -0.05 -0.01 -0.09 -0.04 6.97 6.79 2wqpA1 GLN 69 HE22 -0.06 0.03 -0.10 -0.04 7.69 7.51 2wqpA1 VAL 70 H 0.01 0.29 -0.16 -0.55 8.24 7.84 2wqpA1 VAL 70 HA -0.00 0.21 1.01 -0.75 4.13 4.59 2wqpA1 VAL 70 HB 0.00 0.04 -0.02 -0.04 2.12 2.09 2wqpA1 VAL 70 HG13 0.00 0.04 -0.15 -0.04 0.97 0.82 2wqpA1 VAL 70 HG23 0.01 -0.03 0.06 -0.04 0.95 0.95 2wqpA1 ILE 71 H -0.01 0.22 0.12 -0.55 8.25 8.03 2wqpA1 ILE 71 HA -0.02 0.15 0.64 -0.75 4.18 4.19 2wqpA1 ILE 71 HB -0.01 -0.02 0.02 -0.04 1.89 1.83 2wqpA1 ILE 71 HG12 -0.01 -0.06 -0.62 -0.04 1.49 0.76 2wqpA1 ILE 71 HG13 -0.01 -0.08 -0.33 -0.04 1.21 0.75 2wqpA1 ILE 71 HG23 -0.02 0.12 -0.25 -0.04 0.93 0.74 2wqpA1 ILE 71 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 2wqpA1 PRO 72 HA -0.03 0.13 0.61 -0.51 4.44 4.64 2wqpA1 PRO 72 HB2 -0.10 -0.12 0.02 -0.04 2.28 2.04 2wqpA1 PRO 72 HB3 -0.08 0.05 0.09 -0.04 2.02 2.03 2wqpA1 PRO 72 HG2 -0.08 -0.01 -0.07 -0.04 2.03 1.83 2wqpA1 PRO 72 HG3 -0.10 0.04 0.02 -0.04 2.03 1.94 2wqpA1 PRO 72 HD2 -0.04 0.33 0.14 -0.04 3.68 4.07 2wqpA1 PRO 72 HD3 -0.05 0.06 0.16 -0.04 3.65 3.79 2wqpA1 GLY 73 H -0.01 0.12 0.16 -0.55 8.43 8.16 2wqpA1 GLY 73 HA2 0.00 0.13 0.42 -0.51 4.01 4.05 2wqpA1 GLY 73 HA3 0.02 0.00 0.37 -0.51 4.01 3.90 2wqpA1 ASN 74 H -0.05 -0.04 -0.33 -0.55 8.53 7.56 2wqpA1 ASN 74 HA -0.02 0.27 0.81 -0.75 4.76 5.07 2wqpA1 ASN 74 HB2 -0.05 0.12 0.27 -0.04 2.88 3.18 2wqpA1 ASN 74 HB3 0.02 0.09 0.09 -0.04 2.79 2.94 2wqpA1 ASN 74 HD21 -0.51 -0.11 -0.14 -0.04 7.03 6.24 2wqpA1 ASN 74 HD22 -0.22 0.29 -0.07 -0.04 7.74 7.71 2wqpA1 ALA 75 H -0.04 0.50 -0.26 -0.55 8.40 8.06 2wqpA1 ALA 75 HA -0.04 0.12 0.47 -0.75 4.34 4.13 2wqpA1 ALA 75 HB3 -0.06 -0.02 0.03 -0.04 1.41 1.32 2wqpA1 ASP 76 H -0.03 0.06 0.15 -0.55 8.40 8.03 2wqpA1 ASP 76 HA -0.02 0.24 0.82 -0.75 4.63 4.92 2wqpA1 ASP 76 HB2 -0.02 -0.03 0.03 -0.04 2.71 2.65 2wqpA1 ASP 76 HB3 -0.01 -0.00 0.14 -0.04 2.70 2.79 2wqpA1 VAL 77 H -0.03 0.03 0.09 -0.55 8.24 7.78 2wqpA1 VAL 77 HA -0.01 0.23 0.77 -0.75 4.13 4.36 2wqpA1 VAL 77 HB -0.01 -0.05 0.13 -0.04 2.12 2.16 2wqpA1 VAL 77 HG13 -0.01 0.00 -0.13 -0.04 0.97 0.79 2wqpA1 VAL 77 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.81 2wqpA1 SER 78 H -0.00 0.11 0.09 -0.55 8.46 8.11 2wqpA1 SER 78 HA -0.01 0.21 0.18 -0.75 4.49 4.12 2wqpA1 SER 78 HB2 0.03 0.19 0.10 -0.04 3.95 4.23 2wqpA1 SER 78 HB3 0.00 0.14 0.01 -0.04 3.93 4.05 2wqpA1 ILE 79 H -0.00 0.75 0.41 -0.55 8.25 8.86 2wqpA1 ILE 79 HA -0.07 0.02 0.49 -0.75 4.18 3.86 2wqpA1 ILE 79 HB -0.05 0.01 0.12 -0.04 1.89 1.93 2wqpA1 ILE 79 HG12 -0.08 0.01 -0.03 -0.04 1.49 1.34 2wqpA1 ILE 79 HG13 -0.13 0.01 -0.10 -0.04 1.21 0.95 2wqpA1 ILE 79 HG23 0.01 0.07 0.07 -0.04 0.93 1.04 2wqpA1 ILE 79 HD13 -0.16 -0.02 0.04 -0.04 0.88 0.70 2wqpA1 TYR 80 H 0.12 0.29 -0.16 -0.55 8.29 7.99 2wqpA1 TYR 80 HA -0.06 0.07 0.32 -0.75 4.56 4.13 2wqpA1 TYR 80 HB2 -0.03 0.01 -0.34 -0.04 3.06 2.66 2wqpA1 TYR 80 HB3 -0.03 -0.02 -0.06 -0.04 2.98 2.83 2wqpA1 TYR 80 HD2 -0.02 0.03 -0.19 -0.04 7.15 6.92 2wqpA1 TYR 80 HE2 -0.01 0.04 -0.11 -0.04 6.85 6.73 2wqpA1 GLU 81 H 0.09 0.04 -0.30 -0.55 8.60 7.88 2wqpA1 GLU 81 HA 0.07 0.05 0.33 -0.75 4.29 3.99 2wqpA1 GLU 81 HB2 0.04 -0.05 0.08 -0.04 2.09 2.11 2wqpA1 GLU 81 HB3 0.01 0.08 0.03 -0.04 1.99 2.07 2wqpA1 GLU 81 HG2 -0.01 0.03 -0.24 -0.04 2.34 2.08 2wqpA1 GLU 81 HG3 0.01 0.00 0.00 -0.04 2.34 2.32 2wqpA1 ILE 82 H -0.05 0.41 -0.30 -0.55 8.25 7.76 2wqpA1 ILE 82 HA -0.07 0.01 0.27 -0.75 4.18 3.64 2wqpA1 ILE 82 HB -0.13 0.16 0.14 -0.04 1.89 2.01 2wqpA1 ILE 82 HG12 -0.07 -0.06 -0.00 -0.04 1.49 1.31 2wqpA1 ILE 82 HG13 -0.06 0.09 -0.08 -0.04 1.21 1.12 2wqpA1 ILE 82 HG23 -0.15 -0.03 0.06 -0.04 0.93 0.77 2wqpA1 ILE 82 HD13 -0.09 -0.04 -0.07 -0.04 0.88 0.64 2wqpA1 GLU 84 HA -0.08 -0.16 0.31 -0.75 4.29 3.60 2wqpA1 GLU 84 HB2 -0.00 0.08 0.08 -0.04 2.09 2.20 2wqpA1 GLU 84 HB3 0.01 -0.04 -0.04 -0.04 1.99 1.87 2wqpA1 GLU 84 HG2 -0.12 -0.14 0.08 -0.04 2.34 2.12 2wqpA1 GLU 84 HG3 -0.16 0.14 0.02 -0.04 2.34 2.31 2wqpA1 ARG 85 H -0.05 0.53 -1.09 -0.55 8.46 7.29 2wqpA1 ARG 85 HA -0.01 0.01 0.54 -0.75 4.34 4.13 2wqpA1 ARG 85 HB2 -0.02 0.02 0.10 -0.04 1.90 1.96 2wqpA1 ARG 85 HB3 -0.04 0.13 0.19 -0.04 1.80 2.03 2wqpA1 ARG 85 HG2 -0.01 0.04 -0.11 -0.04 1.67 1.56 2wqpA1 ARG 85 HG3 -0.01 -0.05 0.06 -0.04 1.67 1.64 2wqpA1 ARG 85 HD2 -0.01 -0.04 0.00 -0.04 3.22 3.13 2wqpA1 ARG 85 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.12 2wqpA1 CYS 86 H -0.06 0.38 0.27 -0.55 8.50 8.54 2wqpA1 CYS 86 HA 0.07 0.13 0.22 -0.75 4.58 4.24 2wqpA1 CYS 86 HB2 -0.11 0.02 0.02 -0.04 2.97 2.86 2wqpA1 CYS 86 HB3 -0.01 -0.12 0.10 -0.04 2.97 2.89 2wqpA1 ALA 87 H -0.01 0.14 -0.24 -0.55 8.40 7.73 2wqpA1 ALA 87 HA 0.14 -0.02 0.31 -0.75 4.34 4.01 2wqpA1 ALA 87 HB3 0.02 0.05 -0.01 -0.04 1.41 1.44 2wqpA1 LEU 88 H 0.22 0.11 0.25 -0.55 8.37 8.39 2wqpA1 LEU 88 HA 0.03 0.17 0.89 -0.75 4.35 4.68 2wqpA1 LEU 88 HB2 0.22 -0.01 0.12 -0.04 1.64 1.92 2wqpA1 LEU 88 HB3 0.01 -0.08 -0.01 -0.04 1.64 1.53 2wqpA1 LEU 88 HG 0.05 0.07 -0.00 -0.04 1.64 1.72 2wqpA1 LEU 88 HD13 -0.23 -0.00 -0.11 -0.04 0.93 0.55 2wqpA1 LEU 88 HD23 -0.23 0.00 -0.21 -0.04 0.89 0.41 2wqpA1 ASN 89 H 0.01 0.12 0.14 -0.55 8.53 8.26 2wqpA1 ASN 89 HA 0.04 0.18 0.60 -0.75 4.76 4.83 2wqpA1 ASN 89 HB2 0.02 -0.06 0.20 -0.04 2.88 2.99 2wqpA1 ASN 89 HB3 0.01 0.14 0.13 -0.04 2.79 3.03 2wqpA1 ASN 89 HD21 -0.01 0.03 0.04 -0.04 7.03 7.05 2wqpA1 ASN 89 HD22 -0.00 0.09 0.06 -0.04 7.74 7.85 2wqpA1 GLU 90 H 0.03 0.16 0.15 -0.55 8.60 8.39 2wqpA1 GLU 90 HA 0.04 0.16 0.29 -0.75 4.29 4.02 2wqpA1 GLU 90 HB2 0.03 0.02 0.11 -0.04 2.09 2.21 2wqpA1 GLU 90 HB3 0.02 -0.05 0.12 -0.04 1.99 2.04 2wqpA1 GLU 90 HG2 0.01 0.01 -0.23 -0.04 2.34 2.09 2wqpA1 GLU 90 HG3 0.03 0.06 0.01 -0.04 2.34 2.39 2wqpA1 GLU 91 H 0.00 0.07 -0.04 -0.55 8.60 8.09 2wqpA1 GLU 91 HA -0.01 0.15 0.44 -0.75 4.29 4.11 2wqpA1 GLU 91 HB2 -0.01 -0.04 0.03 -0.04 2.09 2.02 2wqpA1 GLU 91 HB3 -0.01 0.08 0.02 -0.04 1.99 2.04 2wqpA1 GLU 91 HG2 -0.01 0.08 0.03 -0.04 2.34 2.40 2wqpA1 GLU 91 HG3 -0.00 0.02 0.06 -0.04 2.34 2.37 2wqpA1 ASP 92 H -0.01 0.05 -0.35 -0.55 8.40 7.53 2wqpA1 ASP 92 HA -0.05 0.08 0.40 -0.75 4.63 4.31 2wqpA1 ASP 92 HB2 -0.03 0.01 0.08 -0.04 2.71 2.72 2wqpA1 ASP 92 HB3 -0.09 0.04 0.01 -0.04 2.70 2.61 2wqpA1 GLU 93 H 0.01 0.48 -0.22 -0.55 8.60 8.33 2wqpA1 GLU 93 HA -0.06 0.01 0.39 -0.75 4.29 3.88 2wqpA1 GLU 93 HB2 0.14 0.03 0.00 -0.04 2.09 2.22 2wqpA1 GLU 93 HB3 0.07 0.08 0.05 -0.04 1.99 2.14 2wqpA1 GLU 93 HG2 0.12 0.06 -0.17 -0.04 2.34 2.32 2wqpA1 GLU 93 HG3 0.15 -0.04 0.01 -0.04 2.34 2.42 2wqpA1 ILE 94 H -0.03 0.51 -0.20 -0.55 8.25 7.98 2wqpA1 ILE 94 HA -0.14 0.08 0.41 -0.75 4.18 3.78 2wqpA1 ILE 94 HB -0.03 0.06 0.16 -0.04 1.89 2.04 2wqpA1 ILE 94 HG12 -0.05 0.07 -0.01 -0.04 1.49 1.46 2wqpA1 ILE 94 HG13 -0.02 0.04 0.03 -0.04 1.21 1.21 2wqpA1 ILE 94 HG23 -0.05 -0.00 -0.10 -0.04 0.93 0.73 2wqpA1 ILE 94 HD13 -0.02 -0.04 -0.07 -0.04 0.88 0.71 2wqpA1 LYS 95 H -0.03 0.38 -0.23 -0.55 8.42 7.99 2wqpA1 LYS 95 HA 0.01 0.03 0.42 -0.75 4.32 4.02 2wqpA1 LYS 95 HB2 0.03 0.12 0.16 -0.04 1.87 2.14 2wqpA1 LYS 95 HB3 0.16 -0.04 0.00 -0.04 1.79 1.87 2wqpA1 LYS 95 HG2 0.01 -0.02 0.02 -0.04 1.46 1.44 2wqpA1 LYS 95 HG3 -0.01 0.23 0.08 -0.04 1.46 1.72 2wqpA1 LYS 95 HD2 -0.02 -0.04 -0.00 -0.04 1.69 1.59 2wqpA1 LYS 95 HD3 0.03 0.00 -0.01 -0.04 1.68 1.66 2wqpA1 LYS 95 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.92 2wqpA1 LYS 95 HE3 -0.03 -0.08 -0.12 -0.04 2.99 2.73 2wqpA1 LEU 96 H -0.01 0.49 -0.12 -0.55 8.37 8.18 2wqpA1 LEU 96 HA 0.25 0.00 0.42 -0.75 4.35 4.27 2wqpA1 LEU 96 HB2 -0.01 -0.04 0.09 -0.04 1.64 1.64 2wqpA1 LEU 96 HB3 -0.11 0.13 0.17 -0.04 1.64 1.78 2wqpA1 LEU 96 HG 0.16 0.05 -0.20 -0.04 1.64 1.60 2wqpA1 LEU 96 HD13 0.23 -0.01 -0.03 -0.04 0.93 1.08 2wqpA1 LEU 96 HD23 -0.25 -0.02 -0.03 -0.04 0.89 0.55 2wqpA1 LYS 97 H -0.40 0.59 -0.11 -0.55 8.42 7.94 2wqpA1 LYS 97 HA -0.90 0.00 0.35 -0.75 4.32 3.01 2wqpA1 LYS 97 HB2 -1.67 -0.03 0.05 -0.04 1.87 0.17 2wqpA1 LYS 97 HB3 -0.49 0.10 0.15 -0.04 1.79 1.51 2wqpA1 LYS 97 HG2 -0.26 0.00 -0.31 -0.04 1.46 0.86 2wqpA1 LYS 97 HG3 -0.37 -0.05 -0.03 -0.04 1.46 0.97 2wqpA1 LYS 97 HD2 -0.32 -0.04 -0.08 -0.04 1.69 1.22 2wqpA1 LYS 97 HD3 -0.18 -0.00 -0.09 -0.04 1.68 1.37 2wqpA1 LYS 97 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2wqpA1 LYS 97 HE3 0.01 0.10 -0.17 -0.04 2.99 2.89 2wqpA1 GLU 98 H -0.16 0.53 -0.15 -0.55 8.60 8.27 2wqpA1 GLU 98 HA -0.11 0.02 0.38 -0.75 4.29 3.84 2wqpA1 GLU 98 HB2 -0.07 0.07 0.12 -0.04 2.09 2.16 2wqpA1 GLU 98 HB3 -0.03 0.05 0.11 -0.04 1.99 2.07 2wqpA1 GLU 98 HG2 -0.06 0.00 0.04 -0.04 2.34 2.28 2wqpA1 GLU 98 HG3 -0.04 -0.04 -0.00 -0.04 2.34 2.21 2wqpA1 TYR 99 H -0.02 0.60 -0.16 -0.55 8.29 8.17 2wqpA1 TYR 99 HA -0.27 -0.03 0.37 -0.75 4.56 3.88 2wqpA1 TYR 99 HB2 -0.58 0.02 0.10 -0.04 3.06 2.56 2wqpA1 TYR 99 HB3 -0.44 0.08 0.12 -0.04 2.98 2.71 2wqpA1 TYR 99 HD2 -0.44 0.01 -0.07 -0.04 7.15 6.61 2wqpA1 TYR 99 HE2 -0.21 0.04 -0.03 -0.04 6.85 6.61 2wqpA1 VAL 100 H -0.03 0.66 -0.03 -0.55 8.24 8.30 2wqpA1 VAL 100 HA -0.11 0.02 0.42 -0.75 4.13 3.70 2wqpA1 VAL 100 HB 0.10 0.08 0.13 -0.04 2.12 2.38 2wqpA1 VAL 100 HG13 0.08 0.01 -0.23 -0.04 0.97 0.78 2wqpA1 VAL 100 HG23 0.19 0.02 0.00 -0.04 0.95 1.13 2wqpA1 GLU 101 H -0.09 0.57 -0.16 -0.55 8.60 8.37 2wqpA1 GLU 101 HA -0.06 0.06 0.41 -0.75 4.29 3.94 2wqpA1 GLU 101 HB2 -0.09 0.07 0.15 -0.04 2.09 2.18 2wqpA1 GLU 101 HB3 -0.06 -0.07 0.06 -0.04 1.99 1.88 2wqpA1 GLU 101 HG2 -0.01 -0.02 0.04 -0.04 2.34 2.31 2wqpA1 GLU 101 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2wqpA1 SER 102 H -0.21 0.49 -0.25 -0.55 8.46 7.95 2wqpA1 SER 102 HA -0.16 -0.01 0.47 -0.75 4.49 4.04 2wqpA1 SER 102 HB2 -0.20 -0.13 0.11 -0.04 3.95 3.70 2wqpA1 SER 102 HB3 -0.18 0.05 0.11 -0.04 3.93 3.86 2wqpA1 LYS 103 H -0.30 0.44 -0.53 -0.55 8.42 7.48 2wqpA1 LYS 103 HA -0.53 0.07 0.76 -0.75 4.32 3.87 2wqpA1 LYS 103 HB2 -0.32 0.18 0.08 -0.04 1.87 1.76 2wqpA1 LYS 103 HB3 -0.82 -0.07 0.16 -0.04 1.79 1.01 2wqpA1 LYS 103 HG2 -0.72 0.24 -0.04 -0.04 1.46 0.90 2wqpA1 LYS 103 HG3 -0.52 -0.08 -0.07 -0.04 1.46 0.76 2wqpA1 LYS 103 HD2 -0.76 -0.02 -0.01 -0.04 1.69 0.86 2wqpA1 LYS 103 HD3 -0.56 0.04 -0.40 -0.04 1.68 0.72 2wqpA1 LYS 103 HE2 -1.07 -0.01 -0.08 -0.04 2.99 1.79 2wqpA1 LYS 103 HE3 -0.37 -0.04 -0.05 -0.04 2.99 2.49 2wqpA1 GLY 104 H -0.15 0.39 -0.46 -0.55 8.43 7.67 2wqpA1 GLY 104 HA2 -0.05 0.02 0.21 -0.51 4.01 3.67 2wqpA1 GLY 104 HA3 -0.03 0.03 0.26 -0.51 4.01 3.77 2wqpA1 ILE 106 HA 0.03 -0.12 0.22 -0.75 4.18 3.55 2wqpA1 ILE 106 HB -0.01 0.01 0.13 -0.04 1.89 1.99 2wqpA1 ILE 106 HG12 0.01 -0.08 0.02 -0.04 1.49 1.39 2wqpA1 ILE 106 HG13 -0.00 0.10 0.14 -0.04 1.21 1.41 2wqpA1 ILE 106 HG23 0.00 -0.04 -0.30 -0.04 0.93 0.56 2wqpA1 ILE 106 HD13 -0.01 -0.01 0.02 -0.04 0.88 0.84 2wqpA1 PHE 107 H 0.14 0.14 0.12 -0.55 8.34 8.18 2wqpA1 PHE 107 HA -0.02 0.31 1.06 -0.75 4.62 5.22 2wqpA1 PHE 107 HB2 -0.03 0.01 0.09 -0.04 3.15 3.18 2wqpA1 PHE 107 HB3 -0.03 -0.01 0.18 -0.04 3.06 3.16 2wqpA1 PHE 107 HD2 -0.02 0.03 -0.14 -0.04 7.28 7.11 2wqpA1 PHE 107 HE2 -0.02 -0.06 -0.16 -0.04 7.38 7.10 2wqpA1 PHE 107 HZ 0.10 -0.12 -0.12 -0.04 7.32 7.14 2wqpA1 ILE 108 H -0.40 0.47 0.29 -0.55 8.25 8.06 2wqpA1 ILE 108 HA -0.26 0.21 0.59 -0.75 4.18 3.98 2wqpA1 ILE 108 HB -0.16 -0.02 0.12 -0.04 1.89 1.79 2wqpA1 ILE 108 HG12 -0.13 0.09 -0.21 -0.04 1.49 1.20 2wqpA1 ILE 108 HG13 -0.18 -0.14 -0.21 -0.04 1.21 0.64 2wqpA1 ILE 108 HG23 -0.08 0.00 -0.18 -0.04 0.93 0.63 2wqpA1 ILE 108 HD13 -0.05 -0.01 -0.24 -0.04 0.88 0.54 2wqpA1 SER 109 H -0.21 0.38 0.25 -0.55 8.46 8.33 2wqpA1 SER 109 HA -0.18 0.08 0.62 -0.75 4.49 4.26 2wqpA1 SER 109 HB2 -0.17 0.10 -0.31 -0.04 3.95 3.53 2wqpA1 SER 109 HB3 0.00 0.03 -0.17 -0.04 3.93 3.76 2wqpA1 THR 110 H -0.09 0.39 0.21 -0.55 8.28 8.25 2wqpA1 THR 110 HA -0.15 0.44 1.02 -0.75 4.39 4.94 2wqpA1 THR 110 HB -0.18 -0.12 0.12 -0.04 4.32 4.10 2wqpA1 THR 110 HG23 -0.60 0.04 -0.15 -0.04 1.22 0.47 2wqpA1 LEU 111 H -0.20 0.43 0.24 -0.55 8.37 8.28 2wqpA1 LEU 111 HA -0.10 0.14 0.90 -0.75 4.35 4.54 2wqpA1 LEU 111 HB2 0.01 -0.13 0.01 -0.04 1.64 1.48 2wqpA1 LEU 111 HB3 0.06 0.11 -0.12 -0.04 1.64 1.65 2wqpA1 LEU 111 HG -0.14 -0.02 0.20 -0.04 1.64 1.64 2wqpA1 LEU 111 HD13 -0.05 -0.01 -0.16 -0.04 0.93 0.67 2wqpA1 LEU 111 HD23 0.12 0.04 -0.01 -0.04 0.89 1.00 2wqpA1 PHE 112 H 0.08 0.20 0.20 -0.55 8.34 8.27 2wqpA1 PHE 112 HA -0.02 0.23 0.86 -0.75 4.62 4.93 2wqpA1 PHE 112 HB2 -0.05 -0.03 0.05 -0.04 3.15 3.08 2wqpA1 PHE 112 HB3 0.01 0.05 0.14 -0.04 3.06 3.22 2wqpA1 PHE 112 HD2 -0.24 0.11 -0.15 -0.04 7.28 6.97 2wqpA1 PHE 112 HE2 -0.21 -0.09 -0.13 -0.04 7.38 6.92 2wqpA1 PHE 112 HZ -0.01 -0.02 -0.11 -0.04 7.32 7.13 2wqpA1 SER 113 H 0.04 0.21 0.08 -0.55 8.46 8.25 2wqpA1 SER 113 HA 0.05 0.26 0.60 -0.75 4.49 4.64 2wqpA1 SER 113 HB2 0.06 0.06 -0.08 -0.04 3.95 3.95 2wqpA1 SER 113 HB3 0.09 0.20 -0.44 -0.04 3.93 3.74 2wqpA1 ARG 114 H 0.04 0.29 0.13 -0.55 8.46 8.37 2wqpA1 ARG 114 HA 0.04 0.16 0.54 -0.75 4.34 4.33 2wqpA1 ARG 114 HB2 0.02 0.08 0.12 -0.04 1.90 2.08 2wqpA1 ARG 114 HB3 0.04 -0.03 0.16 -0.04 1.80 1.93 2wqpA1 ARG 114 HG2 0.05 -0.02 -0.25 -0.04 1.67 1.41 2wqpA1 ARG 114 HG3 0.05 0.06 -0.00 -0.04 1.67 1.74 2wqpA1 ARG 114 HD2 0.03 0.04 -0.03 -0.04 3.22 3.22 2wqpA1 ARG 114 HD3 0.02 0.04 -0.00 -0.04 3.22 3.23 2wqpA1 ALA 115 H 0.05 0.11 -0.09 -0.55 8.40 7.93 2wqpA1 ALA 115 HA 0.06 0.15 0.27 -0.75 4.34 4.06 2wqpA1 ALA 115 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 2wqpA1 ALA 116 H 0.07 -0.01 -0.38 -0.55 8.40 7.53 2wqpA1 ALA 116 HA 0.08 0.08 0.35 -0.75 4.34 4.11 2wqpA1 ALA 116 HB3 0.08 -0.01 0.07 -0.04 1.41 1.51 2wqpA1 ALA 117 H 0.10 0.42 -0.15 -0.55 8.40 8.22 2wqpA1 ALA 117 HA 0.25 0.05 0.39 -0.75 4.34 4.27 2wqpA1 ALA 117 HB3 0.20 0.04 0.08 -0.04 1.41 1.69 2wqpA1 LEU 118 H 0.12 0.47 -0.19 -0.55 8.37 8.23 2wqpA1 LEU 118 HA -0.05 0.11 0.38 -0.75 4.35 4.04 2wqpA1 LEU 118 HB2 0.06 0.02 0.11 -0.04 1.64 1.78 2wqpA1 LEU 118 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 2wqpA1 LEU 118 HG 0.14 0.08 0.02 -0.04 1.64 1.84 2wqpA1 LEU 118 HD13 0.06 -0.04 -0.08 -0.04 0.93 0.83 2wqpA1 LEU 118 HD23 0.11 0.02 -0.05 -0.04 0.89 0.93 2wqpA1 ARG 119 H 0.07 0.45 -0.15 -0.55 8.46 8.27 2wqpA1 ARG 119 HA 0.03 0.00 0.44 -0.75 4.34 4.06 2wqpA1 ARG 119 HB2 0.06 -0.05 0.08 -0.04 1.90 1.95 2wqpA1 ARG 119 HB3 0.08 0.06 0.11 -0.04 1.80 2.01 2wqpA1 ARG 119 HG2 0.06 0.10 -0.21 -0.04 1.67 1.58 2wqpA1 ARG 119 HG3 0.04 -0.07 0.01 -0.04 1.67 1.61 2wqpA1 ARG 119 HD2 0.10 0.01 -0.11 -0.04 3.22 3.18 2wqpA1 ARG 119 HD3 0.08 -0.01 -0.08 -0.04 3.22 3.17 2wqpA1 LEU 120 H 0.12 0.48 -0.21 -0.55 8.37 8.20 2wqpA1 LEU 120 HA 0.10 0.01 0.34 -0.75 4.35 4.05 2wqpA1 LEU 120 HB2 0.32 0.08 0.12 -0.04 1.64 2.12 2wqpA1 LEU 120 HB3 0.13 0.02 -0.01 -0.04 1.64 1.73 2wqpA1 LEU 120 HG 0.14 0.01 -0.04 -0.04 1.64 1.71 2wqpA1 LEU 120 HD13 0.11 -0.03 -0.24 -0.04 0.93 0.74 2wqpA1 LEU 120 HD23 0.19 -0.01 -0.13 -0.04 0.89 0.91 2wqpA1 GLN 121 H -0.01 0.39 -0.16 -0.55 8.47 8.15 2wqpA1 GLN 121 HA -0.01 0.07 0.48 -0.75 4.36 4.15 2wqpA1 GLN 121 HB2 -1.17 -0.02 0.08 -0.04 2.15 1.01 2wqpA1 GLN 121 HB3 -0.43 -0.00 0.11 -0.04 2.02 1.67 2wqpA1 GLN 121 HG2 -0.25 0.00 -0.22 -0.04 2.40 1.89 2wqpA1 GLN 121 HG3 -0.42 0.07 0.04 -0.04 2.39 2.03 2wqpA1 GLN 121 HE21 -0.05 -0.04 -0.05 -0.04 6.97 6.79 2wqpA1 GLN 121 HE22 -0.20 0.11 0.01 -0.04 7.69 7.57 2wqpA1 ARG 122 H -0.05 0.33 -0.29 -0.55 8.46 7.90 2wqpA1 ARG 122 HA -0.04 -0.01 0.27 -0.75 4.34 3.81 2wqpA1 ARG 122 HB2 -0.01 0.14 0.17 -0.04 1.90 2.15 2wqpA1 ARG 122 HB3 -0.02 -0.11 0.11 -0.04 1.80 1.74 2wqpA1 ARG 122 HG2 -0.03 -0.03 0.00 -0.04 1.67 1.57 2wqpA1 ARG 122 HG3 -0.03 0.21 0.04 -0.04 1.67 1.84 2wqpA1 ARG 122 HD2 -0.01 -0.04 0.01 -0.04 3.22 3.14 2wqpA1 ARG 122 HD3 -0.01 -0.07 -0.03 -0.04 3.22 3.08 2wqpA1 ASP 124 HA 0.01 0.03 0.24 -0.75 4.63 4.16 2wqpA1 ASP 124 HB2 -0.01 0.04 0.13 -0.04 2.71 2.83 2wqpA1 ASP 124 HB3 -0.01 -0.11 0.23 -0.04 2.70 2.76 2wqpA1 ILE 125 H -0.04 0.26 0.15 -0.55 8.25 8.07 2wqpA1 ILE 125 HA 0.01 0.08 0.53 -0.75 4.18 4.05 2wqpA1 ILE 125 HB -0.10 0.04 0.22 -0.04 1.89 2.01 2wqpA1 ILE 125 HG12 -0.37 0.10 -0.00 -0.04 1.49 1.18 2wqpA1 ILE 125 HG13 -0.85 -0.01 -0.21 -0.04 1.21 0.10 2wqpA1 ILE 125 HG23 0.18 -0.00 0.01 -0.04 0.93 1.08 2wqpA1 ILE 125 HD13 -0.43 -0.04 0.06 -0.04 0.88 0.43 2wqpA1 PRO 126 HA 0.02 0.18 0.43 -0.51 4.44 4.56 2wqpA1 PRO 126 HB2 0.03 -0.17 0.05 -0.04 2.28 2.14 2wqpA1 PRO 126 HB3 0.02 0.02 0.13 -0.04 2.02 2.15 2wqpA1 PRO 126 HG2 -0.00 -0.00 -0.02 -0.04 2.03 1.97 2wqpA1 PRO 126 HG3 0.02 -0.00 0.04 -0.04 2.03 2.04 2wqpA1 PRO 126 HD2 0.01 0.30 0.35 -0.04 3.68 4.30 2wqpA1 PRO 126 HD3 0.02 0.15 0.26 -0.04 3.65 4.04 2wqpA1 ALA 127 H -0.15 0.23 -0.13 -0.55 8.40 7.80 2wqpA1 ALA 127 HA 0.08 0.27 0.45 -0.75 4.34 4.38 2wqpA1 ALA 127 HB3 0.07 -0.00 -0.16 -0.04 1.41 1.27 2wqpA1 TYR 128 H 0.20 0.67 0.20 -0.55 8.29 8.81 2wqpA1 TYR 128 HA 0.01 0.13 0.99 -0.75 4.56 4.93 2wqpA1 TYR 128 HB2 0.01 0.07 0.04 -0.04 3.06 3.15 2wqpA1 TYR 128 HB3 0.01 -0.06 -0.08 -0.04 2.98 2.80 2wqpA1 TYR 128 HD2 0.08 -0.00 -0.12 -0.04 7.15 7.07 2wqpA1 TYR 128 HE2 0.13 0.02 -0.13 -0.04 6.85 6.82 2wqpA1 LYS 129 H -0.00 0.46 0.27 -0.55 8.42 8.59 2wqpA1 LYS 129 HA 0.02 0.30 0.93 -0.75 4.32 4.81 2wqpA1 LYS 129 HB2 -0.03 0.01 -0.11 -0.04 1.87 1.71 2wqpA1 LYS 129 HB3 -0.06 -0.01 -0.14 -0.04 1.79 1.54 2wqpA1 LYS 129 HG2 -0.03 -0.09 -0.22 -0.04 1.46 1.07 2wqpA1 LYS 129 HG3 -0.04 -0.06 -0.47 -0.04 1.46 0.85 2wqpA1 LYS 129 HD2 0.02 0.20 -0.11 -0.04 1.69 1.75 2wqpA1 LYS 129 HD3 0.00 -0.02 -0.20 -0.04 1.68 1.42 2wqpA1 LYS 129 HE2 0.02 0.10 -0.23 -0.04 2.99 2.84 2wqpA1 LYS 129 HE3 0.03 -0.01 -0.27 -0.04 2.99 2.70 2wqpA1 ILE 130 H -0.01 0.82 0.31 -0.55 8.25 8.82 2wqpA1 ILE 130 HA -0.12 0.08 0.89 -0.75 4.18 4.28 2wqpA1 ILE 130 HB -0.03 0.01 0.10 -0.04 1.89 1.94 2wqpA1 ILE 130 HG12 -0.07 -0.01 -0.10 -0.04 1.49 1.26 2wqpA1 ILE 130 HG13 -0.02 0.03 -0.36 -0.04 1.21 0.82 2wqpA1 ILE 130 HG23 -0.07 0.03 -0.19 -0.04 0.93 0.67 2wqpA1 ILE 130 HD13 -0.07 0.01 -0.11 -0.04 0.88 0.67 2wqpA1 GLY 131 H -0.20 0.17 0.05 -0.55 8.43 7.91 2wqpA1 GLY 131 HA2 0.03 0.10 0.51 -0.51 4.01 4.14 2wqpA1 GLY 131 HA3 0.02 -0.00 0.29 -0.51 4.01 3.81 2wqpA1 SER 132 H 0.11 0.12 0.08 -0.55 8.46 8.22 2wqpA1 SER 132 HA 0.05 0.36 0.15 -0.75 4.49 4.30 2wqpA1 SER 132 HB2 0.11 -0.05 0.01 -0.04 3.95 3.98 2wqpA1 SER 132 HB3 0.07 0.26 -0.04 -0.04 3.93 4.18 2wqpA1 GLY 133 H 0.12 -0.00 -0.28 -0.55 8.43 7.72 2wqpA1 GLY 133 HA2 0.06 0.12 0.40 -0.51 4.01 4.08 2wqpA1 GLY 133 HA3 0.10 0.01 0.23 -0.51 4.01 3.84 2wqpA1 GLU 134 H 0.02 0.33 -0.46 -0.55 8.60 7.95 2wqpA1 GLU 134 HA -0.03 0.15 0.77 -0.75 4.29 4.42 2wqpA1 GLU 134 HB2 -0.07 0.05 0.02 -0.04 2.09 2.05 2wqpA1 GLU 134 HB3 -0.06 -0.01 0.10 -0.04 1.99 1.98 2wqpA1 GLU 134 HG2 -0.06 0.06 0.01 -0.04 2.34 2.31 2wqpA1 GLU 134 HG3 0.01 0.03 -0.05 -0.04 2.34 2.29 2wqpA1 CYS 135 H -0.01 0.36 -0.33 -0.55 8.50 7.97 2wqpA1 CYS 135 HA -0.03 0.06 0.29 -0.75 4.58 4.15 2wqpA1 CYS 135 HB2 0.01 0.17 0.14 -0.04 2.97 3.25 2wqpA1 CYS 135 HB3 0.00 0.07 0.08 -0.04 2.97 3.08 2wqpA1 ASN 136 H -0.12 0.16 -0.37 -0.55 8.53 7.65 2wqpA1 ASN 136 HA -0.58 0.21 0.71 -0.75 4.76 4.35 2wqpA1 ASN 136 HB2 -0.27 -0.04 0.14 -0.04 2.88 2.67 2wqpA1 ASN 136 HB3 -0.09 0.01 -0.02 -0.04 2.79 2.65 2wqpA1 ASN 136 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.95 2wqpA1 ASN 136 HD22 -0.03 -0.04 0.01 -0.04 7.74 7.64 2wqpA1 ASN 137 H -0.22 0.55 -0.58 -0.55 8.53 7.74 2wqpA1 ASN 137 HA -0.23 0.10 0.71 -0.75 4.76 4.59 2wqpA1 ASN 137 HB2 -0.09 0.04 0.11 -0.04 2.88 2.89 2wqpA1 ASN 137 HB3 -0.09 0.12 0.24 -0.04 2.79 3.02 2wqpA1 ASN 137 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.97 2wqpA1 ASN 137 HD22 -0.01 0.07 0.01 -0.04 7.74 7.76 2wqpA1 TYR 138 H -0.42 0.36 0.02 -0.55 8.29 7.70 2wqpA1 TYR 138 HA -0.05 0.09 0.12 -0.75 4.56 3.96 2wqpA1 TYR 138 HB2 -0.03 0.00 0.08 -0.04 3.06 3.08 2wqpA1 TYR 138 HB3 -0.04 0.02 -0.00 -0.04 2.98 2.91 2wqpA1 TYR 138 HD2 -0.03 -0.02 -0.06 -0.04 7.15 7.00 2wqpA1 TYR 138 HE2 -0.02 0.04 0.05 -0.04 6.85 6.88 2wqpA1 PRO 139 HA 0.00 0.11 0.51 -0.51 4.44 4.55 2wqpA1 PRO 139 HB2 -0.01 0.00 -0.01 -0.04 2.28 2.23 2wqpA1 PRO 139 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2wqpA1 PRO 139 HG2 0.01 0.05 0.04 -0.04 2.03 2.10 2wqpA1 PRO 139 HG3 0.04 0.07 0.05 -0.04 2.03 2.14 2wqpA1 PRO 139 HD2 -0.02 0.04 -0.09 -0.04 3.68 3.57 2wqpA1 PRO 139 HD3 0.09 0.10 0.13 -0.04 3.65 3.94 2wqpA1 LEU 140 H -0.04 0.23 -0.31 -0.55 8.37 7.71 2wqpA1 LEU 140 HA -0.06 0.01 0.39 -0.75 4.35 3.93 2wqpA1 LEU 140 HB2 -0.04 -0.06 0.02 -0.04 1.64 1.52 2wqpA1 LEU 140 HB3 -0.06 0.20 0.04 -0.04 1.64 1.78 2wqpA1 LEU 140 HG -0.07 0.05 -0.18 -0.04 1.64 1.41 2wqpA1 LEU 140 HD13 -0.03 -0.01 -0.23 -0.04 0.93 0.62 2wqpA1 LEU 140 HD23 -0.02 -0.02 -0.24 -0.04 0.89 0.56 2wqpA1 ILE 141 H -0.05 0.48 -0.09 -0.55 8.25 8.04 2wqpA1 ILE 141 HA -0.11 0.02 0.42 -0.75 4.18 3.76 2wqpA1 ILE 141 HB 0.03 0.03 0.07 -0.04 1.89 1.98 2wqpA1 ILE 141 HG12 -0.05 -0.04 -0.05 -0.04 1.49 1.31 2wqpA1 ILE 141 HG13 -0.06 0.00 -0.03 -0.04 1.21 1.08 2wqpA1 ILE 141 HG23 -0.07 0.00 -0.13 -0.04 0.93 0.70 2wqpA1 ILE 141 HD13 0.01 -0.03 -0.19 -0.04 0.88 0.63 2wqpA1 LYS 142 H -0.05 0.62 -0.10 -0.55 8.42 8.34 2wqpA1 LYS 142 HA -0.10 0.06 0.34 -0.75 4.32 3.87 2wqpA1 LYS 142 HB2 -0.06 0.10 0.13 -0.04 1.87 2.01 2wqpA1 LYS 142 HB3 -0.07 -0.02 -0.04 -0.04 1.79 1.61 2wqpA1 LYS 142 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.39 2wqpA1 LYS 142 HG3 -0.01 0.19 0.03 -0.04 1.46 1.63 2wqpA1 LYS 142 HD2 -0.01 -0.07 -0.03 -0.04 1.69 1.54 2wqpA1 LYS 142 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.59 2wqpA1 LYS 142 HE2 -0.04 0.03 -0.03 -0.04 2.99 2.92 2wqpA1 LYS 142 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.83 2wqpA1 LEU 143 H -0.14 0.34 -0.33 -0.55 8.37 7.69 2wqpA1 LEU 143 HA -0.22 0.02 0.34 -0.75 4.35 3.74 2wqpA1 LEU 143 HB2 -0.11 -0.03 0.10 -0.04 1.64 1.57 2wqpA1 LEU 143 HB3 -0.18 0.09 0.18 -0.04 1.64 1.68 2wqpA1 LEU 143 HG -0.36 0.06 -0.28 -0.04 1.64 1.03 2wqpA1 LEU 143 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 2wqpA1 LEU 143 HD23 0.02 -0.03 0.01 -0.04 0.89 0.85 2wqpA1 VAL 144 H -0.36 0.51 -0.08 -0.55 8.24 7.77 2wqpA1 VAL 144 HA -1.49 0.01 0.29 -0.75 4.13 2.20 2wqpA1 VAL 144 HB -0.27 0.07 0.08 -0.04 2.12 1.95 2wqpA1 VAL 144 HG13 -0.41 0.00 -0.13 -0.04 0.97 0.39 2wqpA1 VAL 144 HG23 -0.21 0.01 0.00 -0.04 0.95 0.71 2wqpA1 ALA 145 H -0.29 0.64 -0.17 -0.55 8.40 8.04 2wqpA1 ALA 145 HA -0.17 0.07 0.35 -0.75 4.34 3.83 2wqpA1 ALA 145 HB3 -0.14 -0.00 0.01 -0.04 1.41 1.24 2wqpA1 SER 146 H -0.32 0.38 -0.43 -0.55 8.46 7.54 2wqpA1 SER 146 HA -0.07 0.04 0.44 -0.75 4.49 4.15 2wqpA1 SER 146 HB2 -0.03 -0.11 0.13 -0.04 3.95 3.89 2wqpA1 SER 146 HB3 -0.13 0.02 0.13 -0.04 3.93 3.91 2wqpA1 PHE 147 H -0.25 0.50 -0.56 -0.55 8.34 7.48 2wqpA1 PHE 147 HA -0.05 0.03 0.38 -0.75 4.62 4.22 2wqpA1 PHE 147 HB2 -0.31 0.12 0.07 -0.04 3.15 3.00 2wqpA1 PHE 147 HB3 -0.07 -0.02 0.07 -0.04 3.06 3.00 2wqpA1 PHE 147 HD2 -0.61 0.02 -0.12 -0.04 7.28 6.53 2wqpA1 PHE 147 HE2 -0.13 -0.11 -0.10 -0.04 7.38 7.00 2wqpA1 PHE 147 HZ -0.06 -0.18 -0.27 -0.04 7.32 6.76 2wqpA1 GLY 148 H 0.03 0.36 -0.26 -0.55 8.43 8.02 2wqpA1 GLY 148 HA2 0.03 0.08 0.24 -0.51 4.01 3.85 2wqpA1 GLY 148 HA3 0.06 0.04 0.39 -0.51 4.01 4.00 2wqpA1 LYS 149 H 0.12 0.04 -0.20 -0.55 8.42 7.83 2wqpA1 LYS 149 HA 0.08 0.19 0.86 -0.75 4.32 4.70 2wqpA1 LYS 149 HB2 0.44 -0.12 -0.13 -0.04 1.87 2.02 2wqpA1 LYS 149 HB3 0.18 0.16 -0.07 -0.04 1.79 2.03 2wqpA1 LYS 149 HG2 0.24 0.01 -0.27 -0.04 1.46 1.40 2wqpA1 LYS 149 HG3 0.33 0.10 -0.14 -0.04 1.46 1.71 2wqpA1 LYS 149 HD2 0.09 0.06 0.03 -0.04 1.69 1.83 2wqpA1 LYS 149 HD3 0.10 0.04 -0.16 -0.04 1.68 1.62 2wqpA1 LYS 149 HE2 0.08 -0.02 -0.06 -0.04 2.99 2.95 2wqpA1 LYS 149 HE3 0.09 0.13 -0.10 -0.04 2.99 3.07 2wqpA1 PRO 150 HA -0.18 0.29 0.52 -0.51 4.44 4.56 2wqpA1 PRO 150 HB2 -0.07 -0.11 -0.09 -0.04 2.28 1.97 2wqpA1 PRO 150 HB3 -0.90 -0.03 -0.07 -0.04 2.02 0.98 2wqpA1 PRO 150 HG2 0.12 0.25 0.18 -0.04 2.03 2.54 2wqpA1 PRO 150 HG3 -0.08 -0.03 0.14 -0.04 2.03 2.02 2wqpA1 PRO 150 HD2 0.07 0.37 0.39 -0.04 3.68 4.46 2wqpA1 PRO 150 HD3 0.04 0.13 0.31 -0.04 3.65 4.08 2wqpA1 ILE 151 H -0.13 0.50 0.32 -0.55 8.25 8.40 2wqpA1 ILE 151 HA 0.07 0.22 1.02 -0.75 4.18 4.74 2wqpA1 ILE 151 HB -0.01 0.01 0.09 -0.04 1.89 1.94 2wqpA1 ILE 151 HG12 -0.00 -0.05 -0.14 -0.04 1.49 1.25 2wqpA1 ILE 151 HG13 -0.01 0.22 -0.36 -0.04 1.21 1.02 2wqpA1 ILE 151 HG23 0.00 -0.04 -0.27 -0.04 0.93 0.59 2wqpA1 ILE 151 HD13 -0.10 -0.02 -0.13 -0.04 0.88 0.58 2wqpA1 ILE 152 H 0.07 0.73 0.22 -0.55 8.25 8.72 2wqpA1 ILE 152 HA 0.12 0.10 0.83 -0.75 4.18 4.47 2wqpA1 ILE 152 HB 0.06 -0.07 0.01 -0.04 1.89 1.85 2wqpA1 ILE 152 HG12 0.20 0.02 -0.22 -0.04 1.49 1.45 2wqpA1 ILE 152 HG13 0.15 0.02 -0.42 -0.04 1.21 0.91 2wqpA1 ILE 152 HG23 0.07 -0.02 -0.31 -0.04 0.93 0.63 2wqpA1 ILE 152 HD13 0.08 -0.00 -0.27 -0.04 0.88 0.64 2wqpA1 LEU 153 H 0.10 0.75 0.12 -0.55 8.37 8.79 2wqpA1 LEU 153 HA 0.02 0.14 0.99 -0.75 4.35 4.75 2wqpA1 LEU 153 HB2 0.01 -0.02 -0.10 -0.04 1.64 1.49 2wqpA1 LEU 153 HB3 0.06 0.11 0.15 -0.04 1.64 1.91 2wqpA1 LEU 153 HG 0.01 0.02 -0.40 -0.04 1.64 1.23 2wqpA1 LEU 153 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.82 2wqpA1 LEU 153 HD23 -0.06 -0.01 -0.10 -0.04 0.89 0.68 2wqpA1 SER 154 H 0.03 0.64 0.22 -0.55 8.46 8.80 2wqpA1 SER 154 HA 0.06 0.14 0.76 -0.75 4.49 4.69 2wqpA1 SER 154 HB2 0.05 -0.04 0.10 -0.04 3.95 4.02 2wqpA1 SER 154 HB3 0.07 -0.16 -0.05 -0.04 3.93 3.75 2wqpA1 THR 155 H 0.07 0.33 0.15 -0.55 8.28 8.29 2wqpA1 THR 155 HA 0.06 0.23 0.79 -0.75 4.39 4.72 2wqpA1 THR 155 HB 0.10 0.01 0.01 -0.04 4.32 4.39 2wqpA1 THR 155 HG23 0.06 0.02 -0.29 -0.04 1.22 0.97 2wqpA1 GLY 156 H 0.06 -0.12 -0.11 -0.55 8.43 7.72 2wqpA1 GLY 156 HA2 0.05 0.34 0.40 -0.51 4.01 4.28 2wqpA1 GLY 156 HA3 0.05 -0.15 0.09 -0.51 4.01 3.48 2wqpA1 ASN 158 HA 0.06 -0.18 0.36 -0.75 4.76 4.25 2wqpA1 ASN 158 HB2 0.07 0.18 -0.34 -0.04 2.88 2.74 2wqpA1 ASN 158 HB3 0.07 -0.05 -0.13 -0.04 2.79 2.64 2wqpA1 ASN 158 HD21 0.01 -0.09 0.07 -0.04 7.03 6.99 2wqpA1 ASN 158 HD22 0.04 0.51 0.50 -0.04 7.74 8.75 2wqpA1 SER 159 H 0.07 0.01 0.15 -0.55 8.46 8.14 2wqpA1 SER 159 HA 0.07 0.22 0.70 -0.75 4.49 4.73 2wqpA1 SER 159 HB2 0.05 -0.03 0.17 -0.04 3.95 4.11 2wqpA1 SER 159 HB3 0.05 0.10 0.14 -0.04 3.93 4.18 2wqpA1 ILE 160 H 0.08 0.19 0.17 -0.55 8.25 8.14 2wqpA1 ILE 160 HA 0.23 0.15 0.43 -0.75 4.18 4.24 2wqpA1 ILE 160 HB 0.04 -0.08 0.13 -0.04 1.89 1.94 2wqpA1 ILE 160 HG12 0.06 -0.05 0.12 -0.04 1.49 1.58 2wqpA1 ILE 160 HG13 0.00 0.05 0.03 -0.04 1.21 1.26 2wqpA1 ILE 160 HG23 -0.04 0.03 -0.08 -0.04 0.93 0.79 2wqpA1 ILE 160 HD13 0.11 0.03 -0.07 -0.04 0.88 0.91 2wqpA1 GLU 161 H 0.07 0.07 -0.15 -0.55 8.60 8.04 2wqpA1 GLU 161 HA 0.07 0.11 0.32 -0.75 4.29 4.04 2wqpA1 GLU 161 HB2 0.04 0.01 0.10 -0.04 2.09 2.19 2wqpA1 GLU 161 HB3 0.05 -0.05 0.04 -0.04 1.99 2.00 2wqpA1 GLU 161 HG2 0.04 0.02 -0.13 -0.04 2.34 2.24 2wqpA1 GLU 161 HG3 0.03 0.03 0.04 -0.04 2.34 2.40 2wqpA1 SER 162 H 0.09 0.05 -0.28 -0.55 8.46 7.78 2wqpA1 SER 162 HA 0.14 0.05 0.44 -0.75 4.49 4.37 2wqpA1 SER 162 HB2 0.10 -0.08 0.11 -0.04 3.95 4.04 2wqpA1 SER 162 HB3 0.10 0.13 0.11 -0.04 3.93 4.23 2wqpA1 ILE 163 H 0.13 0.56 -0.14 -0.55 8.25 8.25 2wqpA1 ILE 163 HA 0.05 0.08 0.40 -0.75 4.18 3.96 2wqpA1 ILE 163 HB 0.20 0.07 0.08 -0.04 1.89 2.20 2wqpA1 ILE 163 HG12 0.05 -0.00 -0.11 -0.04 1.49 1.39 2wqpA1 ILE 163 HG13 0.09 -0.02 -0.15 -0.04 1.21 1.10 2wqpA1 ILE 163 HG23 -0.25 -0.01 -0.14 -0.04 0.93 0.49 2wqpA1 ILE 163 HD13 0.14 0.01 -0.28 -0.04 0.88 0.71 2wqpA1 LYS 164 H 0.20 0.52 -0.26 -0.55 8.42 8.33 2wqpA1 LYS 164 HA 0.27 0.03 0.34 -0.75 4.32 4.20 2wqpA1 LYS 164 HB2 0.22 0.08 0.10 -0.04 1.87 2.23 2wqpA1 LYS 164 HB3 0.09 0.09 0.07 -0.04 1.79 1.99 2wqpA1 LYS 164 HG2 0.09 -0.04 -0.09 -0.04 1.46 1.38 2wqpA1 LYS 164 HG3 0.30 0.03 0.04 -0.04 1.46 1.79 2wqpA1 LYS 164 HD2 0.04 -0.04 -0.01 -0.04 1.69 1.64 2wqpA1 LYS 164 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 2wqpA1 LYS 164 HE2 -0.01 0.06 -0.04 -0.04 2.99 2.96 2wqpA1 LYS 164 HE3 0.06 -0.04 -0.09 -0.04 2.99 2.88 2wqpA1 LYS 165 H -0.01 0.34 -0.29 -0.55 8.42 7.91 2wqpA1 LYS 165 HA -0.15 0.03 0.46 -0.75 4.32 3.90 2wqpA1 LYS 165 HB2 -0.57 0.14 0.09 -0.04 1.87 1.49 2wqpA1 LYS 165 HB3 -0.63 -0.06 0.06 -0.04 1.79 1.12 2wqpA1 LYS 165 HG2 -0.16 -0.04 0.04 -0.04 1.46 1.25 2wqpA1 LYS 165 HG3 -0.08 0.14 0.11 -0.04 1.46 1.59 2wqpA1 LYS 165 HD2 -0.03 0.03 0.08 -0.04 1.69 1.72 2wqpA1 LYS 165 HD3 -0.43 -0.03 0.03 -0.04 1.68 1.21 2wqpA1 LYS 165 HE2 -0.07 -0.01 0.00 -0.04 2.99 2.87 2wqpA1 LYS 165 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.91 2wqpA1 SER 166 H 0.01 0.32 -0.22 -0.55 8.46 8.03 2wqpA1 SER 166 HA 0.01 -0.00 0.51 -0.75 4.49 4.26 2wqpA1 SER 166 HB2 -0.02 0.10 0.17 -0.04 3.95 4.16 2wqpA1 SER 166 HB3 -0.02 -0.05 0.02 -0.04 3.93 3.84 2wqpA1 VAL 167 H -0.20 0.61 -0.05 -0.55 8.24 8.06 2wqpA1 VAL 167 HA -0.50 0.03 0.39 -0.75 4.13 3.30 2wqpA1 VAL 167 HB -0.23 0.07 0.09 -0.04 2.12 2.02 2wqpA1 VAL 167 HG13 -0.24 -0.01 -0.13 -0.04 0.97 0.55 2wqpA1 VAL 167 HG23 -0.83 0.03 -0.07 -0.04 0.95 0.04 2wqpA1 GLU 168 H -0.10 0.59 -0.21 -0.55 8.60 8.33 2wqpA1 GLU 168 HA -0.06 0.00 0.41 -0.75 4.29 3.88 2wqpA1 GLU 168 HB2 -0.10 0.13 0.15 -0.04 2.09 2.23 2wqpA1 GLU 168 HB3 -0.07 -0.07 0.01 -0.04 1.99 1.82 2wqpA1 GLU 168 HG2 -0.01 -0.06 0.03 -0.04 2.34 2.25 2wqpA1 GLU 168 HG3 -0.01 0.31 0.11 -0.04 2.34 2.70 2wqpA1 ILE 169 H -0.12 0.39 -0.29 -0.55 8.25 7.68 2wqpA1 ILE 169 HA -0.08 -0.00 0.40 -0.75 4.18 3.74 2wqpA1 ILE 169 HB -0.09 0.15 0.13 -0.04 1.89 2.05 2wqpA1 ILE 169 HG12 -0.07 -0.06 0.01 -0.04 1.49 1.33 2wqpA1 ILE 169 HG13 -0.12 0.05 0.05 -0.04 1.21 1.15 2wqpA1 ILE 169 HG23 -0.08 -0.02 -0.24 -0.04 0.93 0.55 2wqpA1 ILE 169 HD13 -0.04 -0.01 -0.01 -0.04 0.88 0.77 2wqpA1 ILE 170 H -0.18 0.46 -0.15 -0.55 8.25 7.83 2wqpA1 ILE 170 HA -0.13 0.03 0.38 -0.75 4.18 3.70 2wqpA1 ILE 170 HB -0.43 0.05 0.14 -0.04 1.89 1.61 2wqpA1 ILE 170 HG12 -0.15 -0.01 -0.04 -0.04 1.49 1.25 2wqpA1 ILE 170 HG13 -0.17 0.05 0.00 -0.04 1.21 1.04 2wqpA1 ILE 170 HG23 -0.20 0.00 -0.17 -0.04 0.93 0.52 2wqpA1 ILE 170 HD13 -0.23 -0.03 -0.14 -0.04 0.88 0.44 2wqpA1 ARG 171 H -0.16 0.63 -0.10 -0.55 8.46 8.28 2wqpA1 ARG 171 HA -0.03 0.08 0.36 -0.75 4.34 3.99 2wqpA1 ARG 171 HB2 -0.05 0.06 0.11 -0.04 1.90 1.98 2wqpA1 ARG 171 HB3 -0.01 -0.06 -0.03 -0.04 1.80 1.67 2wqpA1 ARG 171 HG2 0.05 -0.02 -0.01 -0.04 1.67 1.65 2wqpA1 ARG 171 HG3 -0.12 0.13 0.02 -0.04 1.67 1.66 2wqpA1 ARG 171 HD2 0.00 -0.02 -0.10 -0.04 3.22 3.07 2wqpA1 ARG 171 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.14 2wqpA1 GLU 172 H -0.06 0.51 -0.17 -0.55 8.60 8.33 2wqpA1 GLU 172 HA -0.03 -0.03 0.43 -0.75 4.29 3.90 2wqpA1 GLU 172 HB2 -0.04 -0.01 0.13 -0.04 2.09 2.13 2wqpA1 GLU 172 HB3 -0.06 0.14 0.11 -0.04 1.99 2.15 2wqpA1 GLU 172 HG2 -0.04 -0.08 -0.02 -0.04 2.34 2.15 2wqpA1 GLU 172 HG3 -0.03 0.04 -0.17 -0.04 2.34 2.14 2wqpA1 ALA 173 H -0.06 0.38 -0.39 -0.55 8.40 7.78 2wqpA1 ALA 173 HA -0.04 -0.01 0.44 -0.75 4.34 3.98 2wqpA1 ALA 173 HB3 -0.07 0.04 0.00 -0.04 1.41 1.35 2wqpA1 GLY 174 H -0.03 0.27 -0.43 -0.55 8.43 7.70 2wqpA1 GLY 174 HA2 -0.00 0.00 0.29 -0.51 4.01 3.79 2wqpA1 GLY 174 HA3 -0.00 -0.03 0.37 -0.51 4.01 3.84 2wqpA1 VAL 175 H -0.03 0.26 -0.06 -0.55 8.24 7.86 2wqpA1 VAL 175 HA -0.02 0.22 0.87 -0.75 4.13 4.45 2wqpA1 VAL 175 HB -0.05 0.06 -0.24 -0.04 2.12 1.85 2wqpA1 VAL 175 HG13 -0.01 0.02 -0.26 -0.04 0.97 0.68 2wqpA1 VAL 175 HG23 -0.06 -0.01 -0.06 -0.04 0.95 0.78 2wqpA1 PRO 176 HA 0.01 0.08 0.58 -0.51 4.44 4.60 2wqpA1 PRO 176 HB2 -0.51 -0.00 -0.01 -0.04 2.28 1.72 2wqpA1 PRO 176 HB3 -0.02 0.05 0.13 -0.04 2.02 2.15 2wqpA1 PRO 176 HG2 -0.46 -0.02 0.05 -0.04 2.03 1.56 2wqpA1 PRO 176 HG3 -0.05 0.02 0.12 -0.04 2.03 2.09 2wqpA1 PRO 176 HD2 -0.09 0.12 0.09 -0.04 3.68 3.76 2wqpA1 PRO 176 HD3 -0.03 0.19 0.18 -0.04 3.65 3.94 2wqpA1 TYR 177 H -0.20 0.25 0.20 -0.55 8.29 7.99 2wqpA1 TYR 177 HA -0.30 0.22 0.84 -0.75 4.56 4.57 2wqpA1 TYR 177 HB2 -0.08 0.03 0.08 -0.04 3.06 3.05 2wqpA1 TYR 177 HB3 -0.12 0.09 -0.33 -0.04 2.98 2.58 2wqpA1 TYR 177 HD2 -0.06 0.10 -0.22 -0.04 7.15 6.92 2wqpA1 TYR 177 HE2 -0.08 -0.02 -0.17 -0.04 6.85 6.55 2wqpA1 ALA 178 H 0.13 0.58 0.40 -0.55 8.40 8.97 2wqpA1 ALA 178 HA 0.01 0.23 0.93 -0.75 4.34 4.76 2wqpA1 ALA 178 HB3 0.21 -0.03 -0.12 -0.04 1.41 1.43 2wqpA1 LEU 179 H 0.05 0.79 0.27 -0.55 8.37 8.94 2wqpA1 LEU 179 HA 0.10 0.34 0.94 -0.75 4.35 4.98 2wqpA1 LEU 179 HB2 0.10 -0.03 0.05 -0.04 1.64 1.72 2wqpA1 LEU 179 HB3 0.10 -0.02 -0.10 -0.04 1.64 1.58 2wqpA1 LEU 179 HG 0.21 -0.02 -0.29 -0.04 1.64 1.49 2wqpA1 LEU 179 HD13 -0.00 -0.01 -0.12 -0.04 0.93 0.77 2wqpA1 LEU 179 HD23 0.03 0.03 -0.10 -0.04 0.89 0.80 2wqpA1 LEU 180 H 0.08 0.64 0.12 -0.55 8.37 8.66 2wqpA1 LEU 180 HA 0.09 0.15 0.70 -0.75 4.35 4.54 2wqpA1 LEU 180 HB2 0.06 -0.14 -0.05 -0.04 1.64 1.46 2wqpA1 LEU 180 HB3 0.05 -0.03 -0.30 -0.04 1.64 1.31 2wqpA1 LEU 180 HG 0.06 0.02 -0.45 -0.04 1.64 1.24 2wqpA1 LEU 180 HD13 0.04 -0.00 -0.32 -0.04 0.93 0.60 2wqpA1 LEU 180 HD23 0.06 0.03 -0.44 -0.04 0.89 0.49 2wqpA1 HIS 181 H 0.18 0.57 0.24 -0.55 8.41 8.86 2wqpA1 HIS 181 HA 0.06 0.08 0.63 -0.75 4.63 4.64 2wqpA1 HIS 181 HB2 0.06 0.04 0.13 -0.04 3.26 3.45 2wqpA1 HIS 181 HB3 0.04 0.03 0.18 -0.04 3.20 3.42 2wqpA1 HIS 181 HD2 0.04 -0.07 -0.08 -0.04 6.97 6.80 2wqpA1 HIS 181 HE1 0.04 -0.01 0.07 -0.04 7.75 7.81 2wqpA1 CYS 182 H -0.31 0.36 0.17 -0.55 8.50 8.17 2wqpA1 CYS 182 HA -0.19 0.32 0.73 -0.75 4.58 4.69 2wqpA1 CYS 182 HB2 0.00 0.09 -0.37 -0.04 2.97 2.66 2wqpA1 CYS 182 HB3 0.02 -0.25 -0.06 -0.04 2.97 2.64 2wqpA1 THR 183 H -0.07 0.29 0.19 -0.55 8.28 8.15 2wqpA1 THR 183 HA -0.03 0.14 0.69 -0.75 4.39 4.44 2wqpA1 THR 183 HB -0.05 -0.10 0.08 -0.04 4.32 4.22 2wqpA1 THR 183 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.03 2wqpA1 ASN 184 H -0.02 0.22 -0.01 -0.55 8.53 8.16 2wqpA1 ASN 184 HA -0.35 0.21 0.59 -0.75 4.76 4.46 2wqpA1 ASN 184 HB2 0.03 0.04 0.13 -0.04 2.88 3.04 2wqpA1 ASN 184 HB3 0.08 0.01 0.07 -0.04 2.79 2.90 2wqpA1 ASN 184 HD21 0.19 -0.09 -0.09 -0.04 7.03 6.99 2wqpA1 ASN 184 HD22 0.18 0.05 -0.09 -0.04 7.74 7.84 2wqpA1 ILE 185 H -0.25 0.33 -0.24 -0.55 8.25 7.53 2wqpA1 ILE 185 HA -0.06 0.12 0.62 -0.75 4.18 4.11 2wqpA1 ILE 185 HB -0.08 -0.04 -0.13 -0.04 1.89 1.60 2wqpA1 ILE 185 HG12 -0.02 0.07 -0.08 -0.04 1.49 1.42 2wqpA1 ILE 185 HG13 -0.06 -0.19 -0.44 -0.04 1.21 0.49 2wqpA1 ILE 185 HG23 -0.02 0.05 -0.08 -0.04 0.93 0.84 2wqpA1 ILE 185 HD13 -0.02 0.00 -0.05 -0.04 0.88 0.78 2wqpA1 TYR 186 H 0.13 0.17 -0.06 -0.55 8.29 7.98 2wqpA1 TYR 186 HA -0.07 0.19 0.95 -0.75 4.56 4.88 2wqpA1 TYR 186 HB2 -0.11 -0.03 0.15 -0.04 3.06 3.04 2wqpA1 TYR 186 HB3 -0.14 0.08 0.06 -0.04 2.98 2.94 2wqpA1 TYR 186 HD2 -0.24 0.02 -0.10 -0.04 7.15 6.79 2wqpA1 TYR 186 HE2 -0.37 0.04 -0.13 -0.04 6.85 6.34 2wqpA1 PRO 187 HA -0.02 0.25 0.52 -0.51 4.44 4.67 2wqpA1 PRO 187 HB2 -0.04 -0.04 -0.10 -0.04 2.28 2.07 2wqpA1 PRO 187 HB3 -0.00 0.04 -0.04 -0.04 2.02 1.97 2wqpA1 PRO 187 HG2 -0.03 -0.04 -0.09 -0.04 2.03 1.83 2wqpA1 PRO 187 HG3 -0.02 0.04 -0.02 -0.04 2.03 1.99 2wqpA1 PRO 187 HD2 -0.00 0.05 0.18 -0.04 3.68 3.86 2wqpA1 PRO 187 HD3 0.01 0.13 0.29 -0.04 3.65 4.04 2wqpA1 THR 188 H -0.03 0.52 0.04 -0.55 8.28 8.26 2wqpA1 THR 188 HA -0.05 0.14 0.63 -0.75 4.39 4.35 2wqpA1 THR 188 HB -0.02 -0.18 -0.13 -0.04 4.32 3.95 2wqpA1 THR 188 HG23 -0.01 0.05 -0.19 -0.04 1.22 1.02 2wqpA1 PRO 189 HA -0.19 0.11 0.61 -0.51 4.44 4.46 2wqpA1 PRO 189 HB2 -0.01 -0.14 -0.01 -0.04 2.28 2.08 2wqpA1 PRO 189 HB3 -0.06 0.09 0.11 -0.04 2.02 2.12 2wqpA1 PRO 189 HG2 -0.01 0.04 0.05 -0.04 2.03 2.06 2wqpA1 PRO 189 HG3 -0.03 0.13 0.06 -0.04 2.03 2.14 2wqpA1 PRO 189 HD2 -0.02 0.05 0.17 -0.04 3.68 3.84 2wqpA1 PRO 189 HD3 -0.04 0.33 0.23 -0.04 3.65 4.13 2wqpA1 TYR 190 H -0.25 0.19 0.19 -0.55 8.29 7.87 2wqpA1 TYR 190 HA 0.03 0.07 0.37 -0.75 4.56 4.27 2wqpA1 TYR 190 HB2 0.02 0.01 0.10 -0.04 3.06 3.15 2wqpA1 TYR 190 HB3 0.02 0.04 0.03 -0.04 2.98 3.03 2wqpA1 TYR 190 HD2 0.04 0.00 0.06 -0.04 7.15 7.21 2wqpA1 TYR 190 HE2 0.10 -0.02 0.02 -0.04 6.85 6.91 2wqpA1 GLU 191 H 0.11 0.08 -0.23 -0.55 8.60 8.01 2wqpA1 GLU 191 HA 0.08 0.08 0.33 -0.75 4.29 4.02 2wqpA1 GLU 191 HB2 0.05 0.06 0.08 -0.04 2.09 2.23 2wqpA1 GLU 191 HB3 0.07 -0.01 0.08 -0.04 1.99 2.08 2wqpA1 GLU 191 HG2 0.03 -0.13 -0.05 -0.04 2.34 2.16 2wqpA1 GLU 191 HG3 0.03 0.08 -0.25 -0.04 2.34 2.16 2wqpA1 ASP 192 H 0.05 0.40 -0.55 -0.55 8.40 7.76 2wqpA1 ASP 192 HA 0.04 0.18 0.67 -0.75 4.63 4.76 2wqpA1 ASP 192 HB2 0.01 0.10 0.02 -0.04 2.71 2.80 2wqpA1 ASP 192 HB3 0.02 -0.01 0.08 -0.04 2.70 2.75 2wqpA1 VAL 193 H 0.08 0.40 -0.20 -0.55 8.24 7.97 2wqpA1 VAL 193 HA 0.03 0.05 0.22 -0.75 4.13 3.67 2wqpA1 VAL 193 HB 0.10 0.04 0.12 -0.04 2.12 2.34 2wqpA1 VAL 193 HG13 0.08 -0.02 -0.19 -0.04 0.97 0.79 2wqpA1 VAL 193 HG23 0.10 -0.01 0.02 -0.04 0.95 1.02 2wqpA1 ARG 194 H 0.09 0.12 -0.14 -0.55 8.46 7.98 2wqpA1 ARG 194 HA 0.08 -0.02 0.31 -0.75 4.34 3.96 2wqpA1 ARG 194 HB2 0.23 0.22 -0.10 -0.04 1.90 2.21 2wqpA1 ARG 194 HB3 0.07 -0.09 0.11 -0.04 1.80 1.85 2wqpA1 ARG 194 HG2 0.06 -0.03 -0.03 -0.04 1.67 1.64 2wqpA1 ARG 194 HG3 0.08 -0.01 -0.29 -0.04 1.67 1.41 2wqpA1 ARG 194 HD2 0.08 -0.04 -0.02 -0.04 3.22 3.19 2wqpA1 ARG 194 HD3 0.06 -0.02 -0.03 -0.04 3.22 3.19 2wqpA1 LEU 195 H 0.08 0.07 -0.05 -0.55 8.37 7.93 2wqpA1 LEU 195 HA 0.16 0.13 0.30 -0.75 4.35 4.18 2wqpA1 LEU 195 HB2 0.04 -0.04 0.03 -0.04 1.64 1.63 2wqpA1 LEU 195 HB3 0.05 0.13 -0.04 -0.04 1.64 1.74 2wqpA1 LEU 195 HG 0.07 -0.12 -0.01 -0.04 1.64 1.53 2wqpA1 LEU 195 HD13 0.04 0.01 -0.06 -0.04 0.93 0.87 2wqpA1 LEU 195 HD23 0.09 0.02 -0.07 -0.04 0.89 0.90 2wqpA1 GLY 196 H 0.02 -0.03 -0.36 -0.55 8.43 7.50 2wqpA1 GLY 196 HA2 -0.02 0.13 0.40 -0.51 4.01 4.01 2wqpA1 GLY 196 HA3 -0.02 -0.03 0.23 -0.51 4.01 3.68 2wqpA1 GLY 197 H -0.15 0.59 -0.38 -0.55 8.43 7.95 2wqpA1 GLY 197 HA2 -0.19 -0.04 0.37 -0.51 4.01 3.64 2wqpA1 GLY 197 HA3 -0.74 0.13 0.27 -0.51 4.01 3.15 2wqpA1 ASN 199 HA -0.01 -0.01 0.32 -0.75 4.76 4.30 2wqpA1 ASN 199 HB2 -0.03 0.13 0.12 -0.04 2.88 3.06 2wqpA1 ASN 199 HB3 -0.02 -0.05 -0.02 -0.04 2.79 2.66 2wqpA1 ASN 199 HD21 -0.00 0.02 0.03 -0.04 7.03 7.04 2wqpA1 ASN 199 HD22 -0.01 -0.08 0.07 -0.04 7.74 7.68 2wqpA1 ASP 200 H -0.05 0.51 -0.87 -0.55 8.40 7.44 2wqpA1 ASP 200 HA -0.03 -0.00 0.41 -0.75 4.63 4.25 2wqpA1 ASP 200 HB2 -0.05 0.16 0.18 -0.04 2.71 2.96 2wqpA1 ASP 200 HB3 -0.02 -0.10 0.05 -0.04 2.70 2.59 2wqpA1 LEU 201 H 0.01 0.56 0.29 -0.55 8.37 8.68 2wqpA1 LEU 201 HA 0.19 0.01 0.38 -0.75 4.35 4.17 2wqpA1 LEU 201 HB2 0.09 0.03 -0.00 -0.04 1.64 1.72 2wqpA1 LEU 201 HB3 0.22 0.01 -0.11 -0.04 1.64 1.72 2wqpA1 LEU 201 HG 0.05 0.19 0.09 -0.04 1.64 1.93 2wqpA1 LEU 201 HD13 0.13 -0.01 -0.15 -0.04 0.93 0.86 2wqpA1 LEU 201 HD23 0.23 -0.01 -0.06 -0.04 0.89 1.00 2wqpA1 SER 202 H 0.04 0.15 -0.21 -0.55 8.46 7.89 2wqpA1 SER 202 HA 0.08 0.00 0.30 -0.75 4.49 4.12 2wqpA1 SER 202 HB2 -0.00 0.00 -0.02 -0.04 3.95 3.89 2wqpA1 SER 202 HB3 0.02 0.00 0.03 -0.04 3.93 3.94 2wqpA1 GLU 203 H -0.02 0.58 -0.24 -0.55 8.60 8.38 2wqpA1 GLU 203 HA -0.04 0.04 0.37 -0.75 4.29 3.91 2wqpA1 GLU 203 HB2 -0.04 0.00 0.09 -0.04 2.09 2.11 2wqpA1 GLU 203 HB3 -0.05 0.09 0.17 -0.04 1.99 2.15 2wqpA1 GLU 203 HG2 -0.08 0.01 -0.27 -0.04 2.34 1.96 2wqpA1 GLU 203 HG3 -0.05 -0.03 0.02 -0.04 2.34 2.24 2wqpA1 ALA 204 H -0.13 0.46 -0.15 -0.55 8.40 8.03 2wqpA1 ALA 204 HA -0.29 0.00 0.41 -0.75 4.34 3.71 2wqpA1 ALA 204 HB3 -0.63 -0.03 0.09 -0.04 1.41 0.80 2wqpA1 PHE 205 H -0.03 0.47 -0.33 -0.55 8.34 7.90 2wqpA1 PHE 205 HA 0.07 0.14 0.86 -0.75 4.62 4.93 2wqpA1 PHE 205 HB2 0.10 0.06 0.12 -0.04 3.15 3.40 2wqpA1 PHE 205 HB3 0.21 -0.08 0.04 -0.04 3.06 3.19 2wqpA1 PHE 205 HD2 0.07 0.05 -0.03 -0.04 7.28 7.34 2wqpA1 PHE 205 HE2 0.03 -0.05 -0.05 -0.04 7.38 7.27 2wqpA1 PHE 205 HZ 0.03 0.02 -0.09 -0.04 7.32 7.23 2wqpA1 PRO 206 HA 0.03 0.20 0.30 -0.51 4.44 4.46 2wqpA1 PRO 206 HB2 0.03 -0.04 -0.01 -0.04 2.28 2.22 2wqpA1 PRO 206 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2wqpA1 PRO 206 HG2 0.01 -0.05 0.04 -0.04 2.03 2.00 2wqpA1 PRO 206 HG3 -0.01 0.18 0.04 -0.04 2.03 2.20 2wqpA1 PRO 206 HD2 0.08 0.01 0.11 -0.04 3.68 3.84 2wqpA1 PRO 206 HD3 -0.01 0.29 -0.41 -0.04 3.65 3.48 2wqpA1 ASP 207 H 0.14 0.05 -0.41 -0.55 8.40 7.63 2wqpA1 ASP 207 HA 0.03 0.15 0.75 -0.75 4.63 4.81 2wqpA1 ASP 207 HB2 0.08 0.02 0.11 -0.04 2.71 2.87 2wqpA1 ASP 207 HB3 0.08 -0.03 0.00 -0.04 2.70 2.71 2wqpA1 ALA 208 H 0.05 0.44 -0.17 -0.55 8.40 8.16 2wqpA1 ALA 208 HA -0.73 0.16 0.60 -0.75 4.34 3.61 2wqpA1 ALA 208 HB3 -0.03 -0.00 -0.05 -0.04 1.41 1.29 2wqpA1 ILE 209 H -0.14 0.46 0.32 -0.55 8.25 8.34 2wqpA1 ILE 209 HA 0.02 0.10 0.69 -0.75 4.18 4.24 2wqpA1 ILE 209 HB 0.19 0.00 0.06 -0.04 1.89 2.10 2wqpA1 ILE 209 HG12 -0.12 0.03 -0.25 -0.04 1.49 1.10 2wqpA1 ILE 209 HG13 0.03 0.06 -0.16 -0.04 1.21 1.09 2wqpA1 ILE 209 HG23 -0.03 -0.02 -0.25 -0.04 0.93 0.59 2wqpA1 ILE 209 HD13 0.25 -0.00 -0.20 -0.04 0.88 0.88 2wqpA1 ILE 210 H 0.04 0.23 0.13 -0.55 8.25 8.10 2wqpA1 ILE 210 HA 0.06 0.29 0.99 -0.75 4.18 4.77 2wqpA1 ILE 210 HB 0.05 0.06 0.04 -0.04 1.89 2.01 2wqpA1 ILE 210 HG12 0.04 0.14 -0.32 -0.04 1.49 1.30 2wqpA1 ILE 210 HG13 0.05 -0.07 -0.10 -0.04 1.21 1.05 2wqpA1 ILE 210 HG23 0.07 -0.00 -0.12 -0.04 0.93 0.84 2wqpA1 ILE 210 HD13 0.09 0.01 -0.26 -0.04 0.88 0.69 2wqpA1 GLY 211 H 0.08 0.57 0.36 -0.55 8.43 8.89 2wqpA1 GLY 211 HA2 0.06 0.05 0.69 -0.51 4.01 4.29 2wqpA1 GLY 211 HA3 0.05 0.07 0.46 -0.51 4.01 4.09 2wqpA1 LEU 212 H 0.04 0.71 0.36 -0.55 8.37 8.93 2wqpA1 LEU 212 HA 0.06 0.21 0.94 -0.75 4.35 4.81 2wqpA1 LEU 212 HB2 0.07 0.03 -0.12 -0.04 1.64 1.58 2wqpA1 LEU 212 HB3 0.03 -0.04 0.07 -0.04 1.64 1.66 2wqpA1 LEU 212 HG -0.02 0.07 -0.34 -0.04 1.64 1.32 2wqpA1 LEU 212 HD13 0.05 0.02 -0.10 -0.04 0.93 0.87 2wqpA1 LEU 212 HD23 0.03 -0.03 -0.24 -0.04 0.89 0.61 2wqpA1 SER 213 H -0.01 0.75 0.25 -0.55 8.46 8.90 2wqpA1 SER 213 HA -0.04 0.15 0.94 -0.75 4.49 4.79 2wqpA1 SER 213 HB2 0.01 -0.00 -0.01 -0.04 3.95 3.90 2wqpA1 SER 213 HB3 -0.01 -0.04 0.08 -0.04 3.93 3.93 2wqpA1 ASP 214 H -0.17 0.74 0.33 -0.55 8.40 8.75 2wqpA1 ASP 214 HA -0.20 0.12 1.07 -0.75 4.63 4.86 2wqpA1 ASP 214 HB2 -0.04 0.01 -0.21 -0.04 2.71 2.42 2wqpA1 ASP 214 HB3 -0.04 0.13 0.09 -0.04 2.70 2.83 2wqpA1 HIS 215 H -0.08 0.07 0.25 -0.55 8.41 8.10 2wqpA1 HIS 215 HA 0.01 0.30 0.91 -0.75 4.63 5.10 2wqpA1 HIS 215 HB2 -0.25 0.10 0.23 -0.04 3.26 3.29 2wqpA1 HIS 215 HB3 -0.22 -0.04 0.31 -0.04 3.20 3.20 2wqpA1 HIS 215 HD2 0.13 0.02 0.01 -0.04 6.97 7.08 2wqpA1 HIS 215 HE1 0.07 -0.09 -0.19 -0.04 7.75 7.49 2wqpA1 THR 216 H 0.01 -0.02 0.14 -0.55 8.28 7.87 2wqpA1 THR 216 HA -0.02 0.25 0.81 -0.75 4.39 4.67 2wqpA1 THR 216 HB 0.03 -0.10 0.21 -0.04 4.32 4.42 2wqpA1 THR 216 HG23 0.08 0.02 0.01 -0.04 1.22 1.29 2wqpA1 LEU 217 H -0.05 0.07 0.16 -0.55 8.37 8.01 2wqpA1 LEU 217 HA 0.01 0.28 0.51 -0.75 4.35 4.39 2wqpA1 LEU 217 HB2 -0.03 -0.11 0.09 -0.04 1.64 1.54 2wqpA1 LEU 217 HB3 0.00 0.07 0.14 -0.04 1.64 1.80 2wqpA1 LEU 217 HG -0.07 -0.08 -0.01 -0.04 1.64 1.44 2wqpA1 LEU 217 HD13 -0.04 -0.01 0.00 -0.04 0.93 0.84 2wqpA1 LEU 217 HD23 -0.01 0.05 -0.11 -0.04 0.89 0.77 2wqpA1 ASP 218 H 0.08 -0.01 -0.25 -0.55 8.40 7.67 2wqpA1 ASP 218 HA -0.01 0.32 0.54 -0.75 4.63 4.72 2wqpA1 ASP 218 HB2 -0.18 -0.11 0.17 -0.04 2.71 2.55 2wqpA1 ASP 218 HB3 -0.00 0.23 -0.18 -0.04 2.70 2.71 2wqpA1 ASN 219 H -0.21 0.21 0.11 -0.55 8.53 8.09 2wqpA1 ASN 219 HA -0.02 0.19 0.41 -0.75 4.76 4.59 2wqpA1 ASN 219 HB2 -0.17 0.01 0.04 -0.04 2.88 2.71 2wqpA1 ASN 219 HB3 -0.07 0.01 0.03 -0.04 2.79 2.72 2wqpA1 ASN 219 HD21 -0.03 0.45 0.08 -0.04 7.03 7.49 2wqpA1 ASN 219 HD22 -0.08 -0.07 -0.02 -0.04 7.74 7.53 2wqpA1 TYR 220 H -0.12 0.07 -0.26 -0.55 8.29 7.43 2wqpA1 TYR 220 HA -0.01 0.13 0.24 -0.75 4.56 4.16 2wqpA1 TYR 220 HB2 -0.04 -0.06 0.06 -0.04 3.06 2.98 2wqpA1 TYR 220 HB3 -0.10 0.06 -0.02 -0.04 2.98 2.88 2wqpA1 TYR 220 HD2 -0.04 -0.00 -0.01 -0.04 7.15 7.06 2wqpA1 TYR 220 HE2 0.00 0.05 -0.02 -0.04 6.85 6.84 2wqpA1 ALA 221 H 0.17 0.10 -0.14 -0.55 8.40 7.98 2wqpA1 ALA 221 HA 0.08 0.07 0.41 -0.75 4.34 4.15 2wqpA1 ALA 221 HB3 0.10 0.02 0.03 -0.04 1.41 1.52 2wqpA1 CYS 222 H 0.05 0.12 -0.25 -0.55 8.50 7.87 2wqpA1 CYS 222 HA 0.03 0.06 0.42 -0.75 4.58 4.34 2wqpA1 CYS 222 HB2 0.01 0.05 0.06 -0.04 2.97 3.05 2wqpA1 CYS 222 HB3 0.01 0.07 -0.07 -0.04 2.97 2.94 2wqpA1 LEU 223 H 0.04 0.45 -0.22 -0.55 8.37 8.10 2wqpA1 LEU 223 HA 0.01 0.09 0.35 -0.75 4.35 4.04 2wqpA1 LEU 223 HB2 0.08 0.03 0.13 -0.04 1.64 1.84 2wqpA1 LEU 223 HB3 0.04 0.00 -0.02 -0.04 1.64 1.62 2wqpA1 LEU 223 HG -0.00 0.08 -0.02 -0.04 1.64 1.66 2wqpA1 LEU 223 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.78 2wqpA1 LEU 223 HD23 -0.01 0.03 -0.09 -0.04 0.89 0.78 2wqpA1 GLY 224 H 0.06 0.55 -0.05 -0.55 8.43 8.43 2wqpA1 GLY 224 HA2 0.02 0.02 0.41 -0.51 4.01 3.96 2wqpA1 GLY 224 HA3 0.03 -0.03 0.29 -0.51 4.01 3.80 2wqpA1 ALA 225 H 0.04 0.48 -0.28 -0.55 8.40 8.10 2wqpA1 ALA 225 HA 0.05 0.00 0.36 -0.75 4.34 4.00 2wqpA1 ALA 225 HB3 0.05 0.02 0.05 -0.04 1.41 1.49 2wqpA1 VAL 226 H 0.02 0.44 -0.22 -0.55 8.24 7.94 2wqpA1 VAL 226 HA 0.02 0.15 0.49 -0.75 4.13 4.04 2wqpA1 VAL 226 HB -0.00 0.03 0.12 -0.04 2.12 2.23 2wqpA1 VAL 226 HG13 -0.03 0.06 -0.13 -0.04 0.97 0.83 2wqpA1 VAL 226 HG23 -0.00 0.04 -0.02 -0.04 0.95 0.93 2wqpA1 ALA 227 H 0.02 0.41 -0.09 -0.55 8.40 8.20 2wqpA1 ALA 227 HA 0.01 0.09 0.40 -0.75 4.34 4.09 2wqpA1 ALA 227 HB3 0.01 -0.01 0.09 -0.04 1.41 1.47 2wqpA1 LEU 228 H 0.04 0.33 -0.38 -0.55 8.37 7.81 2wqpA1 LEU 228 HA 0.04 0.04 0.61 -0.75 4.35 4.29 2wqpA1 LEU 228 HB2 0.04 0.04 0.08 -0.04 1.64 1.76 2wqpA1 LEU 228 HB3 0.03 -0.03 0.09 -0.04 1.64 1.70 2wqpA1 LEU 228 HG 0.02 0.02 -0.07 -0.04 1.64 1.58 2wqpA1 LEU 228 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 2wqpA1 LEU 228 HD23 0.01 -0.01 -0.01 -0.04 0.89 0.85 2wqpA1 GLY 229 H 0.07 0.42 -0.31 -0.55 8.43 8.06 2wqpA1 GLY 229 HA2 0.26 0.09 0.27 -0.51 4.01 4.13 2wqpA1 GLY 229 HA3 0.20 0.08 0.86 -0.51 4.01 4.64 2wqpA1 GLY 230 H 0.06 0.52 0.19 -0.55 8.43 8.66 2wqpA1 GLY 230 HA2 0.07 0.12 0.35 -0.51 4.01 4.03 2wqpA1 GLY 230 HA3 0.05 -0.13 0.16 -0.51 4.01 3.59 2wqpA1 SER 231 H 0.04 0.50 0.45 -0.55 8.46 8.90 2wqpA1 SER 231 HA 0.01 0.31 0.82 -0.75 4.49 4.87 2wqpA1 SER 231 HB2 0.02 -0.03 0.00 -0.04 3.95 3.90 2wqpA1 SER 231 HB3 -0.01 -0.14 -0.02 -0.04 3.93 3.71 2wqpA1 ILE 232 H 0.03 0.10 0.15 -0.55 8.25 7.98 2wqpA1 ILE 232 HA 0.00 0.32 0.95 -0.75 4.18 4.70 2wqpA1 ILE 232 HB 0.03 -0.13 -0.11 -0.04 1.89 1.64 2wqpA1 ILE 232 HG12 -0.02 0.12 -0.14 -0.04 1.49 1.41 2wqpA1 ILE 232 HG13 -0.02 -0.07 -0.59 -0.04 1.21 0.49 2wqpA1 ILE 232 HG23 0.03 -0.00 -0.30 -0.04 0.93 0.61 2wqpA1 ILE 232 HD13 0.04 -0.01 -0.27 -0.04 0.88 0.60 2wqpA1 LEU 233 H 0.02 0.89 0.32 -0.55 8.37 9.05 2wqpA1 LEU 233 HA 0.02 0.25 1.06 -0.75 4.35 4.93 2wqpA1 LEU 233 HB2 0.02 -0.02 -0.00 -0.04 1.64 1.59 2wqpA1 LEU 233 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.53 2wqpA1 LEU 233 HG 0.01 -0.02 -0.50 -0.04 1.64 1.09 2wqpA1 LEU 233 HD13 -0.01 -0.00 -0.21 -0.04 0.93 0.67 2wqpA1 LEU 233 HD23 0.02 -0.00 -0.10 -0.04 0.89 0.77 2wqpA1 GLU 234 H 0.01 0.61 0.39 -0.55 8.60 9.05 2wqpA1 GLU 234 HA 0.03 0.32 1.09 -0.75 4.29 4.98 2wqpA1 GLU 234 HB2 0.01 0.01 -0.11 -0.04 2.09 1.95 2wqpA1 GLU 234 HB3 -0.01 -0.15 0.19 -0.04 1.99 1.98 2wqpA1 GLU 234 HG2 -0.03 -0.02 -0.22 -0.04 2.34 2.02 2wqpA1 GLU 234 HG3 -0.01 0.13 -0.03 -0.04 2.34 2.38 2wqpA1 ARG 235 H 0.07 0.49 0.26 -0.55 8.46 8.73 2wqpA1 ARG 235 HA 0.07 0.18 0.60 -0.75 4.34 4.44 2wqpA1 ARG 235 HB2 0.14 -0.00 0.03 -0.04 1.90 2.03 2wqpA1 ARG 235 HB3 0.13 0.17 0.15 -0.04 1.80 2.20 2wqpA1 ARG 235 HG2 0.03 0.01 0.11 -0.04 1.67 1.78 2wqpA1 ARG 235 HG3 0.05 -0.10 -0.27 -0.04 1.67 1.31 2wqpA1 ARG 235 HD2 0.03 -0.14 -0.11 -0.04 3.22 2.96 2wqpA1 ARG 235 HD3 0.07 0.01 -0.13 -0.04 3.22 3.12 2wqpA1 HIS 236 H 0.39 0.18 0.14 -0.55 8.41 8.58 2wqpA1 HIS 236 HA 0.15 0.17 0.69 -0.75 4.63 4.89 2wqpA1 HIS 236 HB2 0.14 0.04 -0.07 -0.04 3.26 3.33 2wqpA1 HIS 236 HB3 0.12 0.04 -0.01 -0.04 3.20 3.31 2wqpA1 HIS 236 HD2 0.29 0.09 0.01 -0.04 6.97 7.33 2wqpA1 HIS 236 HE1 0.13 -0.09 -0.09 -0.04 7.75 7.66 2wqpA1 PHE 237 H 0.27 0.56 0.17 -0.55 8.34 8.78 2wqpA1 PHE 237 HA 0.09 0.16 0.88 -0.75 4.62 4.99 2wqpA1 PHE 237 HB2 0.05 0.02 -0.25 -0.04 3.15 2.93 2wqpA1 PHE 237 HB3 0.04 -0.05 -0.32 -0.04 3.06 2.69 2wqpA1 PHE 237 HD2 0.05 -0.01 -0.30 -0.04 7.28 6.98 2wqpA1 PHE 237 HE2 -0.02 -0.03 -0.32 -0.04 7.38 6.96 2wqpA1 PHE 237 HZ -0.05 -0.01 -0.47 -0.04 7.32 6.75 2wqpA1 THR 238 H -0.65 0.34 0.11 -0.55 8.28 7.53 2wqpA1 THR 238 HA -0.06 0.17 0.75 -0.75 4.39 4.49 2wqpA1 THR 238 HB -0.04 0.00 -0.13 -0.04 4.32 4.11 2wqpA1 THR 238 HG23 -0.13 0.00 -0.23 -0.04 1.22 0.82 2wqpA1 ASP 239 H -0.03 0.17 0.09 -0.55 8.40 8.08 2wqpA1 ASP 239 HA -0.11 0.11 0.66 -0.75 4.63 4.54 2wqpA1 ASP 239 HB2 0.05 0.01 0.08 -0.04 2.71 2.81 2wqpA1 ASP 239 HB3 0.11 0.08 0.06 -0.04 2.70 2.90 2wqpA1 ARG 240 H -0.06 0.15 -0.08 -0.55 8.46 7.91 2wqpA1 ARG 240 HA -0.05 0.19 0.31 -0.75 4.34 4.04 2wqpA1 ARG 240 HB2 -0.01 0.06 0.08 -0.04 1.90 1.99 2wqpA1 ARG 240 HB3 -0.01 0.10 -0.10 -0.04 1.80 1.75 2wqpA1 ARG 240 HG2 0.00 -0.07 -0.15 -0.04 1.67 1.41 2wqpA1 ARG 240 HG3 -0.01 -0.02 -0.26 -0.04 1.67 1.34 2wqpA1 ARG 240 HD2 -0.00 0.04 -0.08 -0.04 3.22 3.14 2wqpA1 ARG 240 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 2wqpA1 ASP 242 HA -0.01 -0.02 0.23 -0.75 4.63 4.09 2wqpA1 ASP 242 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.74 2wqpA1 ASP 242 HB3 -0.00 -0.03 0.09 -0.04 2.70 2.72 2wqpA1 ARG 243 H -0.01 0.32 0.44 -0.55 8.46 8.66 2wqpA1 ARG 243 HA 0.00 0.01 0.47 -0.75 4.34 4.06 2wqpA1 ARG 243 HB2 -0.01 -0.01 0.15 -0.04 1.90 1.99 2wqpA1 ARG 243 HB3 0.01 0.13 0.09 -0.04 1.80 1.99 2wqpA1 ARG 243 HG2 -0.00 -0.03 -0.01 -0.04 1.67 1.59 2wqpA1 ARG 243 HG3 0.00 -0.12 0.10 -0.04 1.67 1.62 2wqpA1 ARG 243 HD2 0.02 0.09 0.07 -0.04 3.22 3.37 2wqpA1 ARG 243 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 2wqpA1 PRO 244 HA -0.01 0.11 0.71 -0.51 4.44 4.73 2wqpA1 PRO 244 HB2 -0.01 -0.02 0.00 -0.04 2.28 2.21 2wqpA1 PRO 244 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 2wqpA1 PRO 244 HG2 0.00 0.03 0.07 -0.04 2.03 2.09 2wqpA1 PRO 244 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 2wqpA1 PRO 244 HD2 0.01 0.10 0.25 -0.04 3.68 4.00 2wqpA1 PRO 244 HD3 0.00 0.13 0.24 -0.04 3.65 3.99 2wqpA1 GLY 245 H -0.02 0.14 0.13 -0.55 8.43 8.13 2wqpA1 GLY 245 HA2 -0.04 0.05 0.32 -0.51 4.01 3.84 2wqpA1 GLY 245 HA3 -0.03 0.20 0.78 -0.51 4.01 4.45 2wqpA1 PRO 246 HA -0.06 0.19 0.39 -0.51 4.44 4.44 2wqpA1 PRO 246 HB2 -0.17 -0.04 -0.06 -0.04 2.28 1.96 2wqpA1 PRO 246 HB3 -0.12 0.24 0.09 -0.04 2.02 2.19 2wqpA1 PRO 246 HG2 -0.12 0.01 0.06 -0.04 2.03 1.94 2wqpA1 PRO 246 HG3 -0.08 0.05 0.10 -0.04 2.03 2.06 2wqpA1 PRO 246 HD2 -0.08 0.11 0.18 -0.04 3.68 3.84 2wqpA1 PRO 246 HD3 -0.06 0.14 0.21 -0.04 3.65 3.89 2wqpA1 ASP 247 H -0.08 0.10 -0.29 -0.55 8.40 7.59 2wqpA1 ASP 247 HA -0.12 0.21 0.77 -0.75 4.63 4.75 2wqpA1 ASP 247 HB2 -0.04 0.01 -0.08 -0.04 2.71 2.56 2wqpA1 ASP 247 HB3 -0.34 0.02 0.02 -0.04 2.70 2.35 2wqpA1 ILE 248 H -0.03 0.33 -0.35 -0.55 8.25 7.65 2wqpA1 ILE 248 HA 0.01 0.05 0.16 -0.75 4.18 3.64 2wqpA1 ILE 248 HB -0.01 0.06 -0.04 -0.04 1.89 1.85 2wqpA1 ILE 248 HG12 -0.01 -0.21 -0.26 -0.04 1.49 0.96 2wqpA1 ILE 248 HG13 -0.01 0.15 -0.61 -0.04 1.21 0.70 2wqpA1 ILE 248 HG23 -0.01 0.05 -0.17 -0.04 0.93 0.75 2wqpA1 ILE 248 HD13 0.01 0.01 -0.08 -0.04 0.88 0.78 2wqpA1 VAL 249 H -0.01 0.14 -0.32 -0.55 8.24 7.50 2wqpA1 VAL 249 HA -0.00 0.11 0.19 -0.75 4.13 3.67 2wqpA1 VAL 249 HB -0.01 0.02 0.03 -0.04 2.12 2.12 2wqpA1 VAL 249 HG13 0.00 0.02 -0.15 -0.04 0.97 0.79 2wqpA1 VAL 249 HG23 -0.00 -0.00 -0.04 -0.04 0.95 0.86 2wqpA1 CYS 250 H 0.01 0.17 -0.49 -0.55 8.50 7.65 2wqpA1 CYS 250 HA 0.03 0.00 0.67 -0.75 4.58 4.53 2wqpA1 CYS 250 HB2 0.08 0.00 0.06 -0.04 2.97 3.08 2wqpA1 CYS 250 HB3 0.04 0.00 -0.04 -0.04 2.97 2.93 2wqpA1 SER 251 H 0.03 0.53 -0.49 -0.55 8.46 7.98 2wqpA1 SER 251 HA 0.14 0.15 0.27 -0.75 4.49 4.30 2wqpA1 SER 251 HB2 0.01 0.22 -0.03 -0.04 3.95 4.12 2wqpA1 SER 251 HB3 0.02 -0.11 -0.30 -0.04 3.93 3.50 2wqpA1 ASN 253 HA -0.50 0.31 0.23 -0.75 4.76 4.05 2wqpA1 ASN 253 HB2 -0.13 0.15 0.01 -0.04 2.88 2.88 2wqpA1 ASN 253 HB3 -0.12 0.00 -0.11 -0.04 2.79 2.53 2wqpA1 ASN 253 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 2wqpA1 ASN 253 HD22 -0.03 0.05 0.01 -0.04 7.74 7.73 2wqpA1 PRO 254 HA 0.29 0.10 0.41 -0.51 4.44 4.74 2wqpA1 PRO 254 HB2 0.07 -0.05 0.11 -0.04 2.28 2.37 2wqpA1 PRO 254 HB3 0.12 0.11 0.09 -0.04 2.02 2.31 2wqpA1 PRO 254 HG2 0.05 0.06 0.16 -0.04 2.03 2.26 2wqpA1 PRO 254 HG3 0.18 0.02 0.05 -0.04 2.03 2.24 2wqpA1 PRO 254 HD2 -0.06 0.10 0.22 -0.04 3.68 3.90 2wqpA1 PRO 254 HD3 -0.26 0.32 0.26 -0.04 3.65 3.93 2wqpA1 ASP 255 H 0.05 0.15 -0.11 -0.55 8.40 7.94 2wqpA1 ASP 255 HA 0.07 0.10 0.42 -0.75 4.63 4.46 2wqpA1 ASP 255 HB2 0.02 0.00 0.09 -0.04 2.71 2.78 2wqpA1 ASP 255 HB3 0.02 -0.00 -0.00 -0.04 2.70 2.67 2wqpA1 THR 256 H 0.06 0.23 -0.26 -0.55 8.28 7.76 2wqpA1 THR 256 HA 0.01 -0.01 0.40 -0.75 4.39 4.03 2wqpA1 THR 256 HB 0.01 -0.09 -0.03 -0.04 4.32 4.17 2wqpA1 THR 256 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.14 2wqpA1 PHE 257 H 0.26 0.72 -0.11 -0.55 8.34 8.66 2wqpA1 PHE 257 HA 0.08 -0.03 0.46 -0.75 4.62 4.38 2wqpA1 PHE 257 HB2 0.28 0.00 0.02 -0.04 3.15 3.41 2wqpA1 PHE 257 HB3 0.18 0.13 0.12 -0.04 3.06 3.46 2wqpA1 PHE 257 HD2 0.06 0.05 -0.19 -0.04 7.28 7.16 2wqpA1 PHE 257 HE2 -0.03 0.09 -0.25 -0.04 7.38 7.15 2wqpA1 PHE 257 HZ -0.04 0.07 -0.19 -0.04 7.32 7.13 2wqpA1 LYS 258 H 0.21 0.58 -0.11 -0.55 8.42 8.54 2wqpA1 LYS 258 HA -0.05 0.11 0.45 -0.75 4.32 4.09 2wqpA1 LYS 258 HB2 0.07 0.07 0.21 -0.04 1.87 2.17 2wqpA1 LYS 258 HB3 0.03 -0.09 0.06 -0.04 1.79 1.75 2wqpA1 LYS 258 HG2 0.17 0.21 0.16 -0.04 1.46 1.96 2wqpA1 LYS 258 HG3 0.24 0.15 0.18 -0.04 1.46 1.99 2wqpA1 LYS 258 HD2 0.08 -0.10 -0.02 -0.04 1.69 1.61 2wqpA1 LYS 258 HD3 0.05 -0.09 0.04 -0.04 1.68 1.63 2wqpA1 LYS 258 HE2 0.05 0.04 0.04 -0.04 2.99 3.08 2wqpA1 LYS 258 HE3 0.07 0.02 0.13 -0.04 2.99 3.17 2wqpA1 GLU 259 H -0.01 0.45 -0.19 -0.55 8.60 8.30 2wqpA1 GLU 259 HA -0.04 0.01 0.47 -0.75 4.29 3.97 2wqpA1 GLU 259 HB2 -0.04 0.13 0.16 -0.04 2.09 2.30 2wqpA1 GLU 259 HB3 -0.04 -0.10 0.03 -0.04 1.99 1.84 2wqpA1 GLU 259 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.27 2wqpA1 GLU 259 HG3 -0.00 0.22 0.10 -0.04 2.34 2.61 2wqpA1 LEU 260 H -0.13 0.55 -0.19 -0.55 8.37 8.06 2wqpA1 LEU 260 HA -0.08 -0.07 0.31 -0.75 4.35 3.76 2wqpA1 LEU 260 HB2 -0.07 -0.01 0.08 -0.04 1.64 1.59 2wqpA1 LEU 260 HB3 -0.23 0.17 0.13 -0.04 1.64 1.67 2wqpA1 LEU 260 HG -0.11 0.05 -0.26 -0.04 1.64 1.28 2wqpA1 LEU 260 HD13 -0.03 -0.04 -0.07 -0.04 0.93 0.74 2wqpA1 LEU 260 HD23 -0.01 -0.01 -0.12 -0.04 0.89 0.71 2wqpA1 LYS 261 H -0.42 0.68 -0.10 -0.55 8.42 8.03 2wqpA1 LYS 261 HA -0.21 0.02 0.39 -0.75 4.32 3.77 2wqpA1 LYS 261 HB2 -0.77 0.07 0.08 -0.04 1.87 1.21 2wqpA1 LYS 261 HB3 -0.25 0.09 0.10 -0.04 1.79 1.69 2wqpA1 LYS 261 HG2 -0.11 -0.06 -0.06 -0.04 1.46 1.19 2wqpA1 LYS 261 HG3 -0.14 -0.03 0.05 -0.04 1.46 1.30 2wqpA1 LYS 261 HD2 0.03 0.03 -0.04 -0.04 1.69 1.67 2wqpA1 LYS 261 HD3 -0.02 -0.00 0.01 -0.04 1.68 1.63 2wqpA1 LYS 261 HE2 -0.04 -0.08 0.02 -0.04 2.99 2.84 2wqpA1 LYS 261 HE3 0.03 -0.03 0.03 -0.04 2.99 2.98 2wqpA1 GLN 262 H -0.11 0.44 -0.28 -0.55 8.47 7.98 2wqpA1 GLN 262 HA -0.02 0.04 0.44 -0.75 4.36 4.07 2wqpA1 GLN 262 HB2 -0.04 0.08 0.14 -0.04 2.15 2.29 2wqpA1 GLN 262 HB3 -0.03 0.08 0.21 -0.04 2.02 2.23 2wqpA1 GLN 262 HG2 0.00 -0.04 -0.17 -0.04 2.40 2.15 2wqpA1 GLN 262 HG3 0.00 -0.02 0.04 -0.04 2.39 2.38 2wqpA1 GLN 262 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.87 2wqpA1 GLN 262 HE22 -0.00 -0.01 -0.03 -0.04 7.69 7.61 2wqpA1 GLY 263 H -0.04 0.65 0.02 -0.55 8.43 8.51 2wqpA1 GLY 263 HA2 -0.00 -0.03 0.43 -0.51 4.01 3.90 2wqpA1 GLY 263 HA3 -0.02 0.02 0.31 -0.51 4.01 3.81 2wqpA1 ALA 264 H -0.04 0.68 -0.22 -0.55 8.40 8.28 2wqpA1 ALA 264 HA -0.02 -0.02 0.36 -0.75 4.34 3.91 2wqpA1 ALA 264 HB3 -0.03 0.03 0.02 -0.04 1.41 1.38 2wqpA1 HIS 265 H 0.07 0.46 -0.19 -0.55 8.41 8.21 2wqpA1 HIS 265 HA -0.05 0.08 0.56 -0.75 4.63 4.47 2wqpA1 HIS 265 HB2 -0.05 0.10 0.18 -0.04 3.26 3.46 2wqpA1 HIS 265 HB3 -0.04 0.10 0.21 -0.04 3.20 3.43 2wqpA1 HIS 265 HD2 -0.03 -0.03 -0.07 -0.04 6.97 6.80 2wqpA1 HIS 265 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.68 2wqpA1 ALA 266 H 0.03 0.53 -0.06 -0.55 8.40 8.36 2wqpA1 ALA 266 HA -0.11 0.00 0.41 -0.75 4.34 3.88 2wqpA1 ALA 266 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 2wqpA1 LEU 267 H -0.04 0.58 -0.17 -0.55 8.37 8.20 2wqpA1 LEU 267 HA -0.04 -0.02 0.42 -0.75 4.35 3.95 2wqpA1 LEU 267 HB2 -0.02 0.10 0.10 -0.04 1.64 1.77 2wqpA1 LEU 267 HB3 -0.02 -0.02 -0.07 -0.04 1.64 1.49 2wqpA1 LEU 267 HG -0.01 -0.02 -0.00 -0.04 1.64 1.57 2wqpA1 LEU 267 HD13 0.01 -0.01 -0.03 -0.04 0.93 0.86 2wqpA1 LEU 267 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 2wqpA1 LYS 268 H -0.09 0.52 -0.19 -0.55 8.42 8.11 2wqpA1 LYS 268 HA -0.13 0.09 0.52 -0.75 4.32 4.04 2wqpA1 LYS 268 HB2 -0.09 0.03 0.20 -0.04 1.87 1.97 2wqpA1 LYS 268 HB3 -0.16 0.06 0.25 -0.04 1.79 1.91 2wqpA1 LYS 268 HG2 -0.09 -0.11 -0.03 -0.04 1.46 1.20 2wqpA1 LYS 268 HG3 -0.16 -0.06 -0.29 -0.04 1.46 0.91 2wqpA1 LYS 268 HD2 -0.24 -0.04 0.12 -0.04 1.69 1.49 2wqpA1 LYS 268 HD3 -0.16 0.11 0.08 -0.04 1.68 1.67 2wqpA1 LYS 268 HE2 -0.25 0.27 -0.12 -0.04 2.99 2.85 2wqpA1 LYS 268 HE3 -0.13 -0.16 -0.40 -0.04 2.99 2.26 2wqpA1 LEU 269 H -0.20 0.39 -0.21 -0.55 8.37 7.80 2wqpA1 LEU 269 HA -0.13 0.05 0.53 -0.75 4.35 4.04 2wqpA1 LEU 269 HB2 -0.17 0.15 0.18 -0.04 1.64 1.76 2wqpA1 LEU 269 HB3 -0.11 -0.11 0.01 -0.04 1.64 1.38 2wqpA1 LEU 269 HG -0.41 0.12 0.06 -0.04 1.64 1.36 2wqpA1 LEU 269 HD13 -0.26 -0.04 -0.02 -0.04 0.93 0.57 2wqpA1 LEU 269 HD23 -0.12 -0.02 0.01 -0.04 0.89 0.72 2wqpA1 ALA 270 H -0.08 0.32 -0.10 -0.55 8.40 7.99 2wqpA1 ALA 270 HA -0.04 0.01 0.39 -0.75 4.34 3.94 2wqpA1 ALA 270 HB3 -0.03 -0.05 0.06 -0.04 1.41 1.35 2wqpA1 ARG 271 H -0.06 0.31 -0.39 -0.55 8.46 7.77 2wqpA1 ARG 271 HA 0.00 -0.05 0.25 -0.75 4.34 3.79 2wqpA1 ARG 271 HB2 0.04 0.02 0.17 -0.04 1.90 2.09 2wqpA1 ARG 271 HB3 -0.02 0.07 0.14 -0.04 1.80 1.95 2wqpA1 ARG 271 HG2 -0.12 0.18 0.06 -0.04 1.67 1.75 2wqpA1 ARG 271 HG3 -0.00 -0.11 -0.22 -0.04 1.67 1.29 2wqpA1 ARG 271 HD2 0.03 -0.04 0.03 -0.04 3.22 3.20 2wqpA1 ARG 271 HD3 -0.07 -0.02 -0.05 -0.04 3.22 3.04 2wqpA1 GLY 272 H 0.05 0.05 0.20 -0.55 8.43 8.18 2wqpA1 GLY 272 HA2 0.07 -0.02 0.37 -0.51 4.01 3.92 2wqpA1 GLY 272 HA3 0.15 0.04 0.36 -0.51 4.01 4.05 2wqpA1 GLY 273 H 0.07 0.08 0.19 -0.55 8.43 8.22 2wqpA1 GLY 273 HA2 0.02 -0.04 0.37 -0.51 4.01 3.85 2wqpA1 GLY 273 HA3 0.01 0.14 0.52 -0.51 4.01 4.17 2wqpA1 LYS 274 H 0.00 0.19 0.19 -0.55 8.42 8.25 2wqpA1 LYS 274 HA 0.00 0.22 0.88 -0.75 4.32 4.66 2wqpA1 LYS 274 HB2 -0.00 -0.05 0.04 -0.04 1.87 1.82 2wqpA1 LYS 274 HB3 -0.00 -0.11 0.05 -0.04 1.79 1.68 2wqpA1 LYS 274 HG2 0.00 0.20 -0.49 -0.04 1.46 1.13 2wqpA1 LYS 274 HG3 0.00 0.01 -0.11 -0.04 1.46 1.32 2wqpA1 LYS 274 HD2 -0.01 0.07 -0.04 -0.04 1.69 1.67 2wqpA1 LYS 274 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 2wqpA1 LYS 274 HE2 -0.00 -0.12 0.04 -0.04 2.99 2.86 2wqpA1 LYS 274 HE3 -0.00 0.08 0.07 -0.04 2.99 3.10 2wqpA1 LYS 275 H -0.00 0.16 0.15 -0.55 8.42 8.18 2wqpA1 LYS 275 HA -0.00 0.15 0.39 -0.75 4.32 4.10 2wqpA1 LYS 275 HB2 -0.00 0.05 0.13 -0.04 1.87 2.00 2wqpA1 LYS 275 HB3 -0.00 -0.06 0.13 -0.04 1.79 1.82 2wqpA1 LYS 275 HG2 -0.00 -0.02 -0.01 -0.04 1.46 1.38 2wqpA1 LYS 275 HG3 -0.00 0.01 -0.23 -0.04 1.46 1.19 2wqpA1 LYS 275 HD2 -0.00 0.06 0.12 -0.04 1.69 1.83 2wqpA1 LYS 275 HD3 -0.00 0.01 0.03 -0.04 1.68 1.68 2wqpA1 LYS 275 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2wqpA1 LYS 275 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2wqpA1 ASP 276 H -0.00 0.02 -0.16 -0.55 8.40 7.71 2wqpA1 ASP 276 HA 0.00 0.13 0.23 -0.75 4.63 4.24 2wqpA1 ASP 276 HB2 -0.00 -0.02 0.03 -0.04 2.71 2.68 2wqpA1 ASP 276 HB3 -0.00 0.00 0.06 -0.04 2.70 2.72 2wqpA1 THR 277 H -0.00 0.17 -0.49 -0.55 8.28 7.40 2wqpA1 THR 277 HA -0.00 -0.05 0.39 -0.75 4.39 3.98 2wqpA1 THR 277 HB -0.00 0.14 0.07 -0.04 4.32 4.48 2wqpA1 THR 277 HG23 -0.00 0.00 -0.13 -0.04 1.22 1.05 2wqpA1 ILE 278 H -0.00 0.07 0.20 -0.55 8.25 7.97 2wqpA1 ILE 278 HA -0.00 0.13 0.71 -0.75 4.18 4.26 2wqpA1 ILE 278 HB -0.00 -0.03 0.16 -0.04 1.89 1.97 2wqpA1 ILE 278 HG12 0.01 -0.03 0.02 -0.04 1.49 1.44 2wqpA1 ILE 278 HG13 0.00 0.19 -0.03 -0.04 1.21 1.33 2wqpA1 ILE 278 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.67 2wqpA1 ILE 278 HD13 0.00 -0.02 0.03 -0.04 0.88 0.85 2wqpA1 ILE 279 H -0.01 0.20 0.15 -0.55 8.25 8.03 2wqpA1 ILE 279 HA -0.01 0.18 0.76 -0.75 4.18 4.36 2wqpA1 ILE 279 HB -0.02 -0.05 0.18 -0.04 1.89 1.97 2wqpA1 ILE 279 HG12 -0.01 0.17 -0.09 -0.04 1.49 1.52 2wqpA1 ILE 279 HG13 -0.01 0.03 -0.00 -0.04 1.21 1.19 2wqpA1 ILE 279 HG23 -0.01 -0.05 -0.05 -0.04 0.93 0.77 2wqpA1 ILE 279 HD13 -0.01 0.03 -0.14 -0.04 0.88 0.72 2wqpA1 ALA 280 H -0.01 0.27 0.17 -0.55 8.40 8.28 2wqpA1 ALA 280 HA -0.02 0.07 0.28 -0.75 4.34 3.91 2wqpA1 ALA 280 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2wqpA1 GLY 281 H -0.02 0.11 -0.23 -0.55 8.43 7.75 2wqpA1 GLY 281 HA2 -0.01 0.09 0.30 -0.51 4.01 3.87 2wqpA1 GLY 281 HA3 -0.01 0.07 0.29 -0.51 4.01 3.85 2wqpA1 GLU 282 H -0.03 0.41 -0.42 -0.55 8.60 8.02 2wqpA1 GLU 282 HA -0.04 0.10 0.62 -0.75 4.29 4.22 2wqpA1 GLU 282 HB2 -0.05 0.19 0.10 -0.04 2.09 2.29 2wqpA1 GLU 282 HB3 -0.08 -0.08 0.10 -0.04 1.99 1.88 2wqpA1 GLU 282 HG2 -0.03 0.00 0.02 -0.04 2.34 2.29 2wqpA1 GLU 282 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.24 2wqpA1 LYS 283 H -0.04 0.51 -0.23 -0.55 8.42 8.10 2wqpA1 LYS 283 HA -0.11 -0.02 0.29 -0.75 4.32 3.73 2wqpA1 LYS 283 HB2 -0.04 0.05 0.17 -0.04 1.87 2.01 2wqpA1 LYS 283 HB3 -0.03 0.08 0.15 -0.04 1.79 1.95 2wqpA1 LYS 283 HG2 -0.03 0.01 -0.01 -0.04 1.46 1.39 2wqpA1 LYS 283 HG3 -0.05 -0.04 -0.19 -0.04 1.46 1.14 2wqpA1 LYS 283 HD2 -0.08 -0.07 0.03 -0.04 1.69 1.53 2wqpA1 LYS 283 HD3 -0.05 0.01 0.02 -0.04 1.68 1.63 2wqpA1 LYS 283 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.90 2wqpA1 LYS 283 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.93 2wqpA1 PRO 284 HA 0.01 0.04 0.47 -0.51 4.44 4.45 2wqpA1 PRO 284 HB2 0.05 0.05 -0.01 -0.04 2.28 2.34 2wqpA1 PRO 284 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 2wqpA1 PRO 284 HG2 0.01 0.09 0.05 -0.04 2.03 2.14 2wqpA1 PRO 284 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 2wqpA1 PRO 284 HD2 -0.02 0.28 -0.16 -0.04 3.68 3.74 2wqpA1 PRO 284 HD3 -0.02 0.11 0.09 -0.04 3.65 3.78 2wqpA1 THR 285 H -0.04 0.30 -0.32 -0.55 8.28 7.66 2wqpA1 THR 285 HA -0.10 0.05 0.55 -0.75 4.39 4.13 2wqpA1 THR 285 HB -0.16 0.12 0.17 -0.04 4.32 4.42 2wqpA1 THR 285 HG23 -0.21 -0.01 -0.01 -0.04 1.22 0.95 2wqpA1 LYS 286 H -0.28 0.59 0.08 -0.55 8.42 8.25 2wqpA1 LYS 286 HA -0.99 -0.03 0.44 -0.75 4.32 2.99 2wqpA1 LYS 286 HB2 -0.35 0.11 0.12 -0.04 1.87 1.71 2wqpA1 LYS 286 HB3 -0.87 -0.04 0.02 -0.04 1.79 0.86 2wqpA1 LYS 286 HG2 -0.58 -0.03 0.03 -0.04 1.46 0.84 2wqpA1 LYS 286 HG3 -0.29 0.12 -0.01 -0.04 1.46 1.23 2wqpA1 LYS 286 HD2 -0.15 -0.01 -0.06 -0.04 1.69 1.43 2wqpA1 LYS 286 HD3 -0.15 -0.01 -0.01 -0.04 1.68 1.46 2wqpA1 LYS 286 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 2wqpA1 LYS 286 HE3 -0.08 -0.02 -0.06 -0.04 2.99 2.79 2wqpA1 ASP 287 H -0.19 0.57 -0.22 -0.55 8.40 8.01 2wqpA1 ASP 287 HA -0.11 0.03 0.38 -0.75 4.63 4.17 2wqpA1 ASP 287 HB2 -0.02 0.07 0.12 -0.04 2.71 2.84 2wqpA1 ASP 287 HB3 -0.01 -0.05 0.02 -0.04 2.70 2.62 2wqpA1 PHE 288 H -0.08 0.36 -0.18 -0.55 8.34 7.89 2wqpA1 PHE 288 HA -0.02 0.06 0.93 -0.75 4.62 4.84 2wqpA1 PHE 288 HB2 -0.01 -0.05 0.13 -0.04 3.15 3.17 2wqpA1 PHE 288 HB3 -0.03 0.02 0.11 -0.04 3.06 3.11 2wqpA1 PHE 288 HD2 -0.02 0.09 -0.07 -0.04 7.28 7.24 2wqpA1 PHE 288 HE2 -0.01 -0.05 -0.02 -0.04 7.38 7.26 2wqpA1 PHE 288 HZ -0.01 -0.03 -0.00 -0.04 7.32 7.24 2wqpA1 ALA 289 H -0.61 0.47 0.02 -0.55 8.40 7.73 2wqpA1 ALA 289 HA -0.20 0.07 0.39 -0.75 4.34 3.85 2wqpA1 ALA 289 HB3 -0.61 -0.02 0.05 -0.04 1.41 0.78 2wqpA1 PHE 290 H -0.09 0.35 0.04 -0.55 8.34 8.09 2wqpA1 PHE 290 HA -0.10 0.01 0.53 -0.75 4.62 4.31 2wqpA1 PHE 290 HB2 -0.07 0.15 0.12 -0.04 3.15 3.31 2wqpA1 PHE 290 HB3 -0.06 -0.03 0.04 -0.04 3.06 2.97 2wqpA1 PHE 290 HD2 -0.09 -0.01 -0.06 -0.04 7.28 7.08 2wqpA1 PHE 290 HE2 -0.07 -0.00 -0.01 -0.04 7.38 7.26 2wqpA1 PHE 290 HZ -0.06 0.01 0.00 -0.04 7.32 7.23 2wqpA1 ALA 291 H -0.03 0.02 0.12 -0.55 8.40 7.97 2wqpA1 ALA 291 HA 0.01 0.31 0.42 -0.75 4.34 4.32 2wqpA1 ALA 291 HB3 -0.11 -0.02 -0.12 -0.04 1.41 1.11 2wqpA1 SER 292 H -0.00 0.86 0.33 -0.55 8.46 9.10 2wqpA1 SER 292 HA 0.02 0.06 0.92 -0.75 4.49 4.74 2wqpA1 SER 292 HB2 0.04 0.09 0.07 -0.04 3.95 4.11 2wqpA1 SER 292 HB3 0.06 -0.05 0.12 -0.04 3.93 4.02 2wqpA1 VAL 293 H 0.11 0.64 0.20 -0.55 8.24 8.64 2wqpA1 VAL 293 HA 0.04 0.20 0.72 -0.75 4.13 4.34 2wqpA1 VAL 293 HB 0.16 -0.08 0.09 -0.04 2.12 2.24 2wqpA1 VAL 293 HG13 0.17 0.02 -0.05 -0.04 0.97 1.07 2wqpA1 VAL 293 HG23 0.14 0.01 -0.29 -0.04 0.95 0.77 2wqpA1 VAL 294 H 0.10 0.64 0.32 -0.55 8.24 8.75 2wqpA1 VAL 294 HA 0.10 0.09 0.96 -0.75 4.13 4.52 2wqpA1 VAL 294 HB 0.10 0.08 -0.28 -0.04 2.12 1.97 2wqpA1 VAL 294 HG13 0.07 0.00 -0.32 -0.04 0.97 0.67 2wqpA1 VAL 294 HG23 0.14 -0.02 -0.43 -0.04 0.95 0.60 2wqpA1 ALA 295 H 0.09 0.65 0.15 -0.55 8.40 8.74 2wqpA1 ALA 295 HA 0.10 0.16 0.82 -0.75 4.34 4.66 2wqpA1 ALA 295 HB3 0.06 0.06 0.03 -0.04 1.41 1.52 2wqpA1 ASP 296 H 0.11 0.80 0.13 -0.55 8.40 8.90 2wqpA1 ASP 296 HA 0.11 0.11 0.54 -0.75 4.63 4.63 2wqpA1 ASP 296 HB2 0.22 -0.08 -0.61 -0.04 2.71 2.21 2wqpA1 ASP 296 HB3 0.08 0.05 -0.31 -0.04 2.70 2.47 2wqpA1 LYS 297 H 0.05 0.27 0.07 -0.55 8.42 8.25 2wqpA1 LYS 297 HA 0.02 0.12 0.51 -0.75 4.32 4.22 2wqpA1 LYS 297 HB2 0.01 0.04 -0.09 -0.04 1.87 1.79 2wqpA1 LYS 297 HB3 0.00 -0.04 0.15 -0.04 1.79 1.87 2wqpA1 LYS 297 HG2 -0.01 0.10 -0.05 -0.04 1.46 1.46 2wqpA1 LYS 297 HG3 0.01 -0.07 -0.38 -0.04 1.46 0.97 2wqpA1 LYS 297 HD2 -0.01 -0.04 -0.06 -0.04 1.69 1.53 2wqpA1 LYS 297 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 2wqpA1 LYS 297 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2wqpA1 LYS 297 HE3 -0.02 0.43 -0.01 -0.04 2.99 3.35 2wqpA1 ASP 298 H 0.01 0.12 0.14 -0.55 8.40 8.12 2wqpA1 ASP 298 HA 0.02 0.15 0.74 -0.75 4.63 4.78 2wqpA1 ASP 298 HB2 0.01 -0.01 0.18 -0.04 2.71 2.84 2wqpA1 ASP 298 HB3 0.01 0.02 -0.04 -0.04 2.70 2.64 2wqpA1 ILE 299 H 0.02 0.64 0.33 -0.55 8.25 8.68 2wqpA1 ILE 299 HA 0.00 0.15 0.98 -0.75 4.18 4.55 2wqpA1 ILE 299 HB 0.01 -0.05 0.13 -0.04 1.89 1.95 2wqpA1 ILE 299 HG12 0.01 0.00 -0.18 -0.04 1.49 1.28 2wqpA1 ILE 299 HG13 0.02 0.19 -0.26 -0.04 1.21 1.12 2wqpA1 ILE 299 HG23 -0.00 0.04 -0.15 -0.04 0.93 0.77 2wqpA1 ILE 299 HD13 0.02 0.02 -0.04 -0.04 0.88 0.84 2wqpA1 LYS 300 H 0.00 0.15 0.10 -0.55 8.42 8.11 2wqpA1 LYS 300 HA 0.01 0.02 0.59 -0.75 4.32 4.17 2wqpA1 LYS 300 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.91 2wqpA1 LYS 300 HB3 0.00 0.12 0.02 -0.04 1.79 1.89 2wqpA1 LYS 300 HG2 0.00 -0.01 0.01 -0.04 1.46 1.43 2wqpA1 LYS 300 HG3 0.00 -0.03 -0.08 -0.04 1.46 1.31 2wqpA1 LYS 300 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 2wqpA1 LYS 300 HD3 -0.00 0.01 0.00 -0.04 1.68 1.65 2wqpA1 LYS 300 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 2wqpA1 LYS 300 HE3 -0.00 0.05 -0.00 -0.04 2.99 3.00 2wqpA1 LYS 301 H 0.01 0.03 0.03 -0.55 8.42 7.93 2wqpA1 LYS 301 HA 0.01 0.15 0.14 -0.75 4.32 3.86 2wqpA1 LYS 301 HB2 0.01 -0.16 -0.12 -0.04 1.87 1.55 2wqpA1 LYS 301 HB3 0.00 -0.05 0.04 -0.04 1.79 1.74 2wqpA1 LYS 301 HG2 0.00 -0.01 -0.36 -0.04 1.46 1.05 2wqpA1 LYS 301 HG3 0.01 0.14 -0.23 -0.04 1.46 1.33 2wqpA1 LYS 301 HD2 0.01 0.03 -0.07 -0.04 1.69 1.62 2wqpA1 LYS 301 HD3 0.01 -0.07 -0.05 -0.04 1.68 1.52 2wqpA1 LYS 301 HE2 0.00 -0.05 -0.07 -0.04 2.99 2.83 2wqpA1 LYS 301 HE3 0.01 0.08 -0.07 -0.04 2.99 2.96 2wqpA1 GLY 302 H 0.00 0.73 0.21 -0.55 8.43 8.82 2wqpA1 GLY 302 HA2 -0.00 0.01 0.34 -0.51 4.01 3.85 2wqpA1 GLY 302 HA3 -0.00 0.07 0.60 -0.51 4.01 4.17 2wqpA1 GLU 303 H -0.00 0.50 -0.32 -0.55 8.60 8.23 2wqpA1 GLU 303 HA -0.01 0.05 0.52 -0.75 4.29 4.10 2wqpA1 GLU 303 HB2 -0.01 0.12 0.07 -0.04 2.09 2.23 2wqpA1 GLU 303 HB3 -0.01 0.01 0.03 -0.04 1.99 1.98 2wqpA1 GLU 303 HG2 -0.01 0.00 -0.01 -0.04 2.34 2.28 2wqpA1 GLU 303 HG3 -0.01 0.07 -0.11 -0.04 2.34 2.25 2wqpA1 LEU 304 H -0.02 0.07 0.17 -0.55 8.37 8.04 2wqpA1 LEU 304 HA -0.02 0.28 0.66 -0.75 4.35 4.52 2wqpA1 LEU 304 HB2 -0.04 -0.10 0.08 -0.04 1.64 1.54 2wqpA1 LEU 304 HB3 -0.03 0.07 0.05 -0.04 1.64 1.68 2wqpA1 LEU 304 HG -0.02 -0.07 0.10 -0.04 1.64 1.61 2wqpA1 LEU 304 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2wqpA1 LEU 304 HD23 -0.01 0.04 -0.10 -0.04 0.89 0.78 2wqpA1 LEU 305 H -0.03 0.73 0.26 -0.55 8.37 8.79 2wqpA1 LEU 305 HA -0.04 0.02 0.57 -0.75 4.35 4.15 2wqpA1 LEU 305 HB2 -0.02 0.19 0.14 -0.04 1.64 1.91 2wqpA1 LEU 305 HB3 -0.02 -0.04 -0.06 -0.04 1.64 1.48 2wqpA1 LEU 305 HG -0.03 0.05 -0.18 -0.04 1.64 1.43 2wqpA1 LEU 305 HD13 -0.06 0.00 -0.12 -0.04 0.93 0.71 2wqpA1 LEU 305 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 2wqpA1 SER 306 H -0.12 0.21 0.18 -0.55 8.46 8.18 2wqpA1 SER 306 HA -0.65 0.16 0.62 -0.75 4.49 3.86 2wqpA1 SER 306 HB2 -0.34 -0.02 0.17 -0.04 3.95 3.72 2wqpA1 SER 306 HB3 -0.20 0.22 -0.20 -0.04 3.93 3.71 2wqpA1 GLY 307 H -1.13 0.22 0.16 -0.55 8.43 7.13 2wqpA1 GLY 307 HA2 -0.02 0.16 0.50 -0.51 4.01 4.14 2wqpA1 GLY 307 HA3 -0.19 0.06 0.36 -0.51 4.01 3.73 2wqpA1 ASP 308 H -0.20 -0.08 -0.43 -0.55 8.40 7.14 2wqpA1 ASP 308 HA -0.03 0.20 0.63 -0.75 4.63 4.68 2wqpA1 ASP 308 HB2 -0.08 -0.03 0.04 -0.04 2.71 2.59 2wqpA1 ASP 308 HB3 -0.08 -0.01 -0.00 -0.04 2.70 2.57 2wqpA1 ASN 309 H -0.05 0.10 -0.11 -0.55 8.53 7.93 2wqpA1 ASN 309 HA 0.02 0.26 0.89 -0.75 4.76 5.18 2wqpA1 ASN 309 HB2 0.01 -0.02 0.10 -0.04 2.88 2.93 2wqpA1 ASN 309 HB3 -0.02 0.04 -0.10 -0.04 2.79 2.67 2wqpA1 ASN 309 HD21 -0.04 0.44 0.13 -0.04 7.03 7.51 2wqpA1 ASN 309 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.62 2wqpA1 LEU 310 H 0.13 0.26 -0.08 -0.55 8.37 8.13 2wqpA1 LEU 310 HA 0.21 0.19 1.09 -0.75 4.35 5.08 2wqpA1 LEU 310 HB2 0.22 0.02 0.04 -0.04 1.64 1.88 2wqpA1 LEU 310 HB3 0.34 0.07 0.06 -0.04 1.64 2.07 2wqpA1 LEU 310 HG 0.04 -0.21 -0.14 -0.04 1.64 1.29 2wqpA1 LEU 310 HD13 0.04 -0.00 -0.18 -0.04 0.93 0.76 2wqpA1 LEU 310 HD23 0.07 0.03 -0.07 -0.04 0.89 0.88 2wqpA1 TRP 311 H 0.35 0.65 0.24 -0.55 7.97 8.65 2wqpA1 TRP 311 HA 0.06 0.10 0.35 -0.75 4.62 4.38 2wqpA1 TRP 311 HB2 0.07 0.10 -0.19 -0.04 3.23 3.17 2wqpA1 TRP 311 HB3 0.04 0.02 -0.11 -0.04 3.23 3.14 2wqpA1 TRP 311 HD1 -0.00 0.07 0.03 -0.04 7.22 7.27 2wqpA1 TRP 311 HE1 -0.02 0.01 0.08 -0.04 10.20 10.23 2wqpA1 TRP 311 HE3 0.07 0.17 0.16 -0.04 7.59 7.94 2wqpA1 TRP 311 HZ2 -0.04 -0.01 0.03 -0.04 7.44 7.38 2wqpA1 TRP 311 HZ3 0.01 -0.02 0.04 -0.04 7.13 7.11 2wqpA1 TRP 311 HH2 -0.04 -0.03 0.02 -0.04 7.19 7.10 2wqpA1 VAL 312 H -1.58 0.27 0.18 -0.55 8.24 6.55 2wqpA1 VAL 312 HA -0.18 0.29 1.07 -0.75 4.13 4.55 2wqpA1 VAL 312 HB -0.36 -0.01 -0.10 -0.04 2.12 1.61 2wqpA1 VAL 312 HG13 -0.48 -0.02 -0.33 -0.04 0.97 0.10 2wqpA1 VAL 312 HG23 -1.15 -0.01 -0.02 -0.04 0.95 -0.28 2wqpA1 LYS 313 H -0.07 0.68 0.33 -0.55 8.42 8.81 2wqpA1 LYS 313 HA -0.01 0.06 0.71 -0.75 4.32 4.33 2wqpA1 LYS 313 HB2 0.05 0.01 -0.04 -0.04 1.87 1.85 2wqpA1 LYS 313 HB3 0.06 0.12 0.09 -0.04 1.79 2.02 2wqpA1 LYS 313 HG2 0.15 0.06 0.05 -0.04 1.46 1.67 2wqpA1 LYS 313 HG3 0.14 -0.12 -0.45 -0.04 1.46 0.99 2wqpA1 LYS 313 HD2 0.09 0.05 -0.05 -0.04 1.69 1.74 2wqpA1 LYS 313 HD3 0.09 -0.01 0.01 -0.04 1.68 1.73 2wqpA1 LYS 313 HE2 0.17 -0.02 -0.04 -0.04 2.99 3.07 2wqpA1 LYS 313 HE3 0.17 -0.03 -0.11 -0.04 2.99 2.98 2wqpA1 ARG 314 H 0.04 0.07 0.14 -0.55 8.46 8.16 2wqpA1 ARG 314 HA 0.05 0.22 0.58 -0.75 4.34 4.43 2wqpA1 ARG 314 HB2 0.09 -0.11 0.10 -0.04 1.90 1.93 2wqpA1 ARG 314 HB3 0.12 0.21 0.16 -0.04 1.80 2.25 2wqpA1 ARG 314 HG2 0.06 0.23 -0.13 -0.04 1.67 1.79 2wqpA1 ARG 314 HG3 0.05 -0.17 0.04 -0.04 1.67 1.55 2wqpA1 ARG 314 HD2 0.11 -0.11 0.05 -0.04 3.22 3.24 2wqpA1 ARG 314 HD3 0.21 0.07 0.07 -0.04 3.22 3.53 2wqpA1 PRO 315 HA 0.08 0.34 0.39 -0.51 4.44 4.74 2wqpA1 PRO 315 HB2 0.07 0.07 0.30 -0.04 2.28 2.68 2wqpA1 PRO 315 HB3 0.12 0.06 0.23 -0.04 2.02 2.39 2wqpA1 PRO 315 HG2 0.05 -0.11 -0.00 -0.04 2.03 1.92 2wqpA1 PRO 315 HG3 0.05 0.01 0.08 -0.04 2.03 2.14 2wqpA1 PRO 315 HD2 0.05 0.01 0.24 -0.04 3.68 3.94 2wqpA1 PRO 315 HD3 0.05 0.11 0.23 -0.04 3.65 4.00 2wqpA1 GLY 316 H 0.04 0.50 0.18 -0.55 8.43 8.61 2wqpA1 GLY 316 HA2 0.06 0.05 -0.06 -0.51 4.01 3.56 2wqpA1 GLY 316 HA3 0.06 0.02 0.23 -0.51 4.01 3.82 2wqpA1 ASN 317 H 0.03 0.16 -0.37 -0.55 8.53 7.81 2wqpA1 ASN 317 HA 0.01 0.24 0.66 -0.75 4.76 4.92 2wqpA1 ASN 317 HB2 0.01 -0.02 0.12 -0.04 2.88 2.94 2wqpA1 ASN 317 HB3 0.01 0.01 -0.01 -0.04 2.79 2.76 2wqpA1 ASN 317 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.98 2wqpA1 ASN 317 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2wqpA1 GLY 318 H 0.03 0.12 -0.24 -0.55 8.43 7.80 2wqpA1 GLY 318 HA2 0.02 0.02 0.41 -0.51 4.01 3.94 2wqpA1 GLY 318 HA3 0.05 0.04 0.26 -0.51 4.01 3.85 2wqpA1 ASP 319 H -0.00 0.16 0.17 -0.55 8.40 8.17 2wqpA1 ASP 319 HA -0.18 0.11 0.37 -0.75 4.63 4.18 2wqpA1 ASP 319 HB2 -0.12 0.21 0.25 -0.04 2.71 3.01 2wqpA1 ASP 319 HB3 -0.63 -0.01 0.04 -0.04 2.70 2.07 2wqpA1 PHE 320 H 0.11 0.13 -0.20 -0.55 8.34 7.83 2wqpA1 PHE 320 HA 0.01 0.15 0.91 -0.75 4.62 4.93 2wqpA1 PHE 320 HB2 0.03 -0.03 0.07 -0.04 3.15 3.17 2wqpA1 PHE 320 HB3 0.02 0.04 -0.09 -0.04 3.06 2.98 2wqpA1 PHE 320 HD2 0.01 0.09 -0.14 -0.04 7.28 7.21 2wqpA1 PHE 320 HE2 0.01 0.00 -0.41 -0.04 7.38 6.94 2wqpA1 PHE 320 HZ 0.01 0.02 -0.11 -0.04 7.32 7.20 2wqpA1 SER 321 H 0.08 0.15 0.09 -0.55 8.46 8.24 2wqpA1 SER 321 HA 0.03 0.30 0.67 -0.75 4.49 4.74 2wqpA1 SER 321 HB2 -0.01 -0.00 0.16 -0.04 3.95 4.05 2wqpA1 SER 321 HB3 0.02 0.17 0.09 -0.04 3.93 4.16 2wqpA1 VAL 322 H -0.05 0.53 0.17 -0.55 8.24 8.34 2wqpA1 VAL 322 HA -0.09 0.07 0.25 -0.75 4.13 3.61 2wqpA1 VAL 322 HB -0.19 0.03 -0.07 -0.04 2.12 1.84 2wqpA1 VAL 322 HG13 -0.17 0.05 0.06 -0.04 0.97 0.86 2wqpA1 VAL 322 HG23 -0.29 0.01 -0.09 -0.04 0.95 0.54 2wqpA1 ASN 323 H -0.07 0.09 -0.30 -0.55 8.53 7.71 2wqpA1 ASN 323 HA -0.07 0.09 0.36 -0.75 4.76 4.40 2wqpA1 ASN 323 HB2 -0.08 -0.00 0.07 -0.04 2.88 2.83 2wqpA1 ASN 323 HB3 -0.03 0.02 -0.06 -0.04 2.79 2.68 2wqpA1 ASN 323 HD21 -0.04 0.02 -0.00 -0.04 7.03 6.96 2wqpA1 ASN 323 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 2wqpA1 GLU 324 H 0.03 0.56 -0.56 -0.55 8.60 8.08 2wqpA1 GLU 324 HA -0.00 0.14 0.59 -0.75 4.29 4.27 2wqpA1 GLU 324 HB2 0.17 0.11 -0.00 -0.04 2.09 2.32 2wqpA1 GLU 324 HB3 0.14 -0.02 0.06 -0.04 1.99 2.13 2wqpA1 GLU 324 HG2 0.07 0.05 -0.04 -0.04 2.34 2.37 2wqpA1 GLU 324 HG3 0.05 -0.09 -0.13 -0.04 2.34 2.13 2wqpA1 TYR 325 H 0.07 0.48 -0.35 -0.55 8.29 7.94 2wqpA1 TYR 325 HA -0.09 0.03 0.19 -0.75 4.56 3.93 2wqpA1 TYR 325 HB2 -0.13 0.05 0.09 -0.04 3.06 3.03 2wqpA1 TYR 325 HB3 -0.16 -0.01 0.09 -0.04 2.98 2.85 2wqpA1 TYR 325 HD2 -0.07 -0.00 -0.10 -0.04 7.15 6.93 2wqpA1 TYR 325 HE2 0.25 -0.03 -0.26 -0.04 6.85 6.77 2wqpA1 GLU 326 H -0.18 0.19 -0.18 -0.55 8.60 7.88 2wqpA1 GLU 326 HA -1.75 0.03 0.29 -0.75 4.29 2.11 2wqpA1 GLU 326 HB2 -0.26 0.04 0.01 -0.04 2.09 1.85 2wqpA1 GLU 326 HB3 -0.44 0.03 0.01 -0.04 1.99 1.55 2wqpA1 GLU 326 HG2 -0.61 -0.02 0.01 -0.04 2.34 1.68 2wqpA1 GLU 326 HG3 -0.14 -0.02 -0.00 -0.04 2.34 2.14 2wqpA1 THR 327 H -0.21 0.32 -0.47 -0.55 8.28 7.36 2wqpA1 THR 327 HA -0.14 0.08 0.42 -0.75 4.39 4.00 2wqpA1 THR 327 HB -0.05 -0.02 0.07 -0.04 4.32 4.27 2wqpA1 THR 327 HG23 -0.06 -0.03 -0.00 -0.04 1.22 1.09 2wqpA1 LEU 328 H -0.25 0.43 -0.32 -0.55 8.37 7.69 2wqpA1 LEU 328 HA -0.15 0.09 0.49 -0.75 4.35 4.02 2wqpA1 LEU 328 HB2 -0.14 0.16 -0.02 -0.04 1.64 1.60 2wqpA1 LEU 328 HB3 -0.15 -0.11 -0.02 -0.04 1.64 1.32 2wqpA1 LEU 328 HG -0.39 0.07 -0.12 -0.04 1.64 1.17 2wqpA1 LEU 328 HD13 -0.38 -0.02 -0.11 -0.04 0.93 0.38 2wqpA1 LEU 328 HD23 -0.85 -0.01 -0.13 -0.04 0.89 -0.14 2wqpA1 PHE 329 H -0.04 0.32 -0.46 -0.55 8.34 7.60 2wqpA1 PHE 329 HA -0.12 -0.04 0.17 -0.75 4.62 3.88 2wqpA1 PHE 329 HB2 -0.10 0.22 0.14 -0.04 3.15 3.36 2wqpA1 PHE 329 HB3 -0.08 -0.04 -0.01 -0.04 3.06 2.89 2wqpA1 PHE 329 HD2 -0.17 -0.00 -0.14 -0.04 7.28 6.93 2wqpA1 PHE 329 HE2 -0.43 0.05 -0.15 -0.04 7.38 6.81 2wqpA1 PHE 329 HZ -0.20 0.05 -0.05 -0.04 7.32 7.08 2wqpA1 GLY 330 H -0.01 0.70 0.31 -0.55 8.43 8.89 2wqpA1 GLY 330 HA2 -0.01 -0.05 0.40 -0.51 4.01 3.84 2wqpA1 GLY 330 HA3 0.02 0.10 0.63 -0.51 4.01 4.24 2wqpA1 LYS 331 H -0.00 0.47 -0.32 -0.55 8.42 8.02 2wqpA1 LYS 331 HA -0.01 0.09 0.63 -0.75 4.32 4.27 2wqpA1 LYS 331 HB2 -0.05 0.06 0.04 -0.04 1.87 1.88 2wqpA1 LYS 331 HB3 -0.03 -0.14 0.04 -0.04 1.79 1.62 2wqpA1 LYS 331 HG2 -0.04 0.15 -0.12 -0.04 1.46 1.41 2wqpA1 LYS 331 HG3 -0.09 -0.05 -0.01 -0.04 1.46 1.27 2wqpA1 LYS 331 HD2 -0.01 -0.12 0.02 -0.04 1.69 1.53 2wqpA1 LYS 331 HD3 -0.01 0.03 -0.09 -0.04 1.68 1.57 2wqpA1 LYS 331 HE2 -0.03 0.16 -0.03 -0.04 2.99 3.06 2wqpA1 LYS 331 HE3 -0.02 -0.05 -0.05 -0.04 2.99 2.83 2wqpA1 VAL 332 H -0.01 0.07 0.17 -0.55 8.24 7.92 2wqpA1 VAL 332 HA -0.01 0.28 0.76 -0.75 4.13 4.41 2wqpA1 VAL 332 HB -0.00 -0.13 0.10 -0.04 2.12 2.04 2wqpA1 VAL 332 HG13 -0.00 0.08 -0.19 -0.04 0.97 0.81 2wqpA1 VAL 332 HG23 -0.00 0.02 -0.08 -0.04 0.95 0.84 2wqpA1 ALA 333 H -0.01 0.66 0.19 -0.55 8.40 8.70 2wqpA1 ALA 333 HA 0.01 0.30 0.67 -0.75 4.34 4.57 2wqpA1 ALA 333 HB3 0.00 0.04 0.09 -0.04 1.41 1.50 2wqpA1 ALA 334 H 0.02 0.66 0.12 -0.55 8.40 8.65 2wqpA1 ALA 334 HA 0.01 0.05 0.40 -0.75 4.34 4.05 2wqpA1 ALA 334 HB3 0.02 0.01 -0.23 -0.04 1.41 1.17 2wqpA1 CYS 335 H 0.01 0.28 -0.18 -0.55 8.50 8.07 2wqpA1 CYS 335 HA 0.01 0.04 0.47 -0.75 4.58 4.35 2wqpA1 CYS 335 HB2 0.02 -0.05 0.12 -0.04 2.97 3.02 2wqpA1 CYS 335 HB3 0.02 0.15 -0.08 -0.04 2.97 3.02 2wqpA1 ASN 336 H 0.01 0.10 0.15 -0.55 8.53 8.24 2wqpA1 ASN 336 HA 0.01 0.16 0.65 -0.75 4.76 4.83 2wqpA1 ASN 336 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 2wqpA1 ASN 336 HB3 0.01 0.05 0.00 -0.04 2.79 2.81 2wqpA1 ASN 336 HD21 0.01 0.02 0.04 -0.04 7.03 7.06 2wqpA1 ASN 336 HD22 0.01 0.03 0.03 -0.04 7.74 7.77 2wqpA1 ILE 337 H 0.02 0.80 0.38 -0.55 8.25 8.90 2wqpA1 ILE 337 HA 0.03 0.13 0.93 -0.75 4.18 4.51 2wqpA1 ILE 337 HB 0.02 -0.05 0.15 -0.04 1.89 1.97 2wqpA1 ILE 337 HG12 0.03 -0.02 -0.10 -0.04 1.49 1.36 2wqpA1 ILE 337 HG13 0.02 0.18 -0.31 -0.04 1.21 1.06 2wqpA1 ILE 337 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 2wqpA1 ILE 337 HD13 0.02 0.01 -0.01 -0.04 0.88 0.87 2wqpA1 ARG 338 H 0.03 0.17 0.11 -0.55 8.46 8.22 2wqpA1 ARG 338 HA 0.02 0.02 0.58 -0.75 4.34 4.21 2wqpA1 ARG 338 HB2 0.02 -0.00 0.04 -0.04 1.90 1.92 2wqpA1 ARG 338 HB3 0.03 -0.02 0.09 -0.04 1.80 1.86 2wqpA1 ARG 338 HG2 0.03 0.14 -0.23 -0.04 1.67 1.57 2wqpA1 ARG 338 HG3 0.02 -0.05 0.00 -0.04 1.67 1.60 2wqpA1 ARG 338 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 2wqpA1 ARG 338 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 2wqpA1 LYS 339 H 0.02 0.05 0.06 -0.55 8.42 8.00 2wqpA1 LYS 339 HA 0.04 0.13 0.05 -0.75 4.32 3.78 2wqpA1 LYS 339 HB2 0.02 -0.22 -0.28 -0.04 1.87 1.35 2wqpA1 LYS 339 HB3 0.02 -0.04 0.02 -0.04 1.79 1.76 2wqpA1 LYS 339 HG2 0.03 0.01 -0.38 -0.04 1.46 1.09 2wqpA1 LYS 339 HG3 0.04 0.12 -0.39 -0.04 1.46 1.18 2wqpA1 LYS 339 HD2 0.01 0.06 -0.01 -0.04 1.69 1.72 2wqpA1 LYS 339 HD3 0.01 -0.09 -0.03 -0.04 1.68 1.53 2wqpA1 LYS 339 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 2wqpA1 LYS 339 HE3 0.01 -0.05 -0.06 -0.04 2.99 2.86 2wqpA1 GLY 340 H 0.07 0.71 0.17 -0.55 8.43 8.82 2wqpA1 GLY 340 HA2 0.07 0.03 0.32 -0.51 4.01 3.92 2wqpA1 GLY 340 HA3 0.05 0.08 0.62 -0.51 4.01 4.25 2wqpA1 ALA 341 H 0.05 0.48 -0.28 -0.55 8.40 8.10 2wqpA1 ALA 341 HA 0.05 0.06 0.55 -0.75 4.34 4.24 2wqpA1 ALA 341 HB3 0.04 0.00 0.07 -0.04 1.41 1.49 2wqpA1 GLN 342 H 0.05 0.09 0.17 -0.55 8.47 8.23 2wqpA1 GLN 342 HA 0.08 0.20 0.68 -0.75 4.36 4.56 2wqpA1 GLN 342 HB2 0.06 -0.08 0.08 -0.04 2.15 2.16 2wqpA1 GLN 342 HB3 0.08 -0.00 0.03 -0.04 2.02 2.09 2wqpA1 GLN 342 HG2 0.06 0.11 -0.05 -0.04 2.40 2.48 2wqpA1 GLN 342 HG3 0.05 0.01 0.04 -0.04 2.39 2.45 2wqpA1 GLN 342 HE21 0.04 -0.13 -0.13 -0.04 6.97 6.70 2wqpA1 GLN 342 HE22 0.04 0.19 -0.07 -0.04 7.69 7.82 2wqpA1 ILE 343 H 0.13 0.64 0.24 -0.55 8.25 8.71 2wqpA1 ILE 343 HA 0.10 0.05 0.56 -0.75 4.18 4.14 2wqpA1 ILE 343 HB 0.17 -0.03 0.03 -0.04 1.89 2.02 2wqpA1 ILE 343 HG12 0.10 0.03 -0.37 -0.04 1.49 1.21 2wqpA1 ILE 343 HG13 0.03 -0.00 -0.18 -0.04 1.21 1.02 2wqpA1 ILE 343 HG23 0.02 0.01 -0.20 -0.04 0.93 0.72 2wqpA1 ILE 343 HD13 0.06 0.01 -0.20 -0.04 0.88 0.71 2wqpA1 LYS 344 H 0.12 0.15 0.17 -0.55 8.42 8.31 2wqpA1 LYS 344 HA 0.11 0.16 0.83 -0.75 4.32 4.67 2wqpA1 LYS 344 HB2 0.07 -0.01 0.07 -0.04 1.87 1.97 2wqpA1 LYS 344 HB3 0.05 -0.08 0.11 -0.04 1.79 1.84 2wqpA1 LYS 344 HG2 0.05 0.01 -0.08 -0.04 1.46 1.40 2wqpA1 LYS 344 HG3 0.06 0.18 -0.09 -0.04 1.46 1.58 2wqpA1 LYS 344 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 2wqpA1 LYS 344 HD3 0.03 0.04 -0.01 -0.04 1.68 1.71 2wqpA1 LYS 344 HE2 0.04 -0.08 -0.02 -0.04 2.99 2.89 2wqpA1 LYS 344 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 2wqpA1 LYS 345 H 0.02 0.20 0.16 -0.55 8.42 8.25 2wqpA1 LYS 345 HA 0.31 0.12 0.39 -0.75 4.32 4.39 2wqpA1 LYS 345 HB2 -0.01 -0.04 0.13 -0.04 1.87 1.92 2wqpA1 LYS 345 HB3 0.03 0.07 0.04 -0.04 1.79 1.90 2wqpA1 LYS 345 HG2 -0.18 0.05 0.03 -0.04 1.46 1.32 2wqpA1 LYS 345 HG3 -0.31 -0.04 0.09 -0.04 1.46 1.15 2wqpA1 LYS 345 HD2 -0.08 -0.02 0.05 -0.04 1.69 1.59 2wqpA1 LYS 345 HD3 -0.06 0.01 0.03 -0.04 1.68 1.62 2wqpA1 LYS 345 HE2 -0.25 0.03 0.03 -0.04 2.99 2.76 2wqpA1 LYS 345 HE3 -0.25 0.03 0.07 -0.04 2.99 2.80 2wqpA1 THR 346 H 0.06 -0.00 -0.29 -0.55 8.28 7.51 2wqpA1 THR 346 HA 0.05 0.22 0.48 -0.75 4.39 4.38 2wqpA1 THR 346 HB 0.03 0.05 0.06 -0.04 4.32 4.42 2wqpA1 THR 346 HG23 0.02 0.00 -0.00 -0.04 1.22 1.20 2wqpA1 ASP 347 H 0.10 0.34 -0.45 -0.55 8.40 7.84 2wqpA1 ASP 347 HA 0.04 0.10 0.51 -0.75 4.63 4.52 2wqpA1 ASP 347 HB2 0.08 0.18 0.08 -0.04 2.71 3.02 2wqpA1 ASP 347 HB3 0.04 -0.01 0.08 -0.04 2.70 2.77 2wqpA1 ILE 348 H 0.07 0.35 -0.34 -0.55 8.25 7.78 2wqpA1 ILE 348 HA 0.01 0.32 1.10 -0.75 4.18 4.86 2wqpA1 ILE 348 HB -0.01 -0.09 -0.00 -0.04 1.89 1.75 2wqpA1 ILE 348 HG12 0.12 0.05 0.03 -0.04 1.49 1.65 2wqpA1 ILE 348 HG13 0.07 0.04 -0.08 -0.04 1.21 1.19 2wqpA1 ILE 348 HG23 -0.05 -0.01 -0.26 -0.04 0.93 0.57 2wqpA1 ILE 348 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.78 2wqpA1 GLU 349 H 0.01 0.54 0.18 -0.55 8.60 8.78 2wqpA1 GLU 349 HA 0.02 0.15 0.39 -0.75 4.29 4.10 2wqpA1 GLU 349 HB2 0.01 -0.05 0.13 -0.04 2.09 2.13 2wqpA1 GLU 349 HB3 0.01 -0.00 0.07 -0.04 1.99 2.03 2wqpA1 GLU 349 HG2 0.01 0.08 -0.24 -0.04 2.34 2.15 2wqpA1 GLU 349 HG3 0.01 -0.02 -0.07 -0.04 2.34 2.22