============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. HIS 4 0.900 53.659 28.408 110.614 -99.200 -91.000 TYR 5 0.840 49.484 30.687 118.501 -99.200 -91.000 PHE 14 1.000 58.884 32.688 92.574 -99.200 -91.000 PHE 25 1.000 44.297 34.278 99.004 -99.200 -91.000 TYR 29 0.840 51.842 36.919 95.939 -99.200 -91.000 PHE 30 1.000 55.591 40.888 90.670 -99.200 -91.000 TYR 41 0.840 46.776 55.067 86.079 -99.200 -91.000 PHE 43 1.000 47.080 50.019 95.069 -99.200 -91.000 PHE 53 1.000 54.207 61.644 99.666 -99.200 -91.000 HIS 56 0.900 50.397 65.315 105.083 -99.200 -91.000 HIS 58 0.900 48.427 67.098 109.316 -99.200 -91.000 PHE 61 1.000 50.540 60.937 103.088 -99.200 -91.000 PHE 68 1.000 54.717 44.170 102.806 -99.200 -91.000 PHE 74 1.000 57.703 49.747 103.047 -99.200 -91.000 TRP 78 1.040 61.891 53.621 101.941 -99.200 -91.000 TRP6 78 1.020 62.931 51.659 102.698 -99.200 -91.000 PHE 81 1.000 58.783 60.209 103.167 -99.200 -91.000 PHE 84 1.000 58.045 65.314 100.137 -99.200 -91.000 HIS 88 0.900 59.121 69.541 96.961 -99.200 -91.000 HIS 97 0.900 53.854 54.239 111.634 -99.200 -91.000 PHE 98 1.000 52.740 50.815 103.213 -99.200 -91.000 PHE 101 1.000 46.117 45.504 109.079 -99.200 -91.000 PHE 104 1.000 46.871 32.402 103.231 -99.200 -91.000 HIS 115 0.900 61.446 42.215 97.660 -99.200 -91.000 HIS 117 0.900 59.741 38.949 88.563 -99.200 -91.000 TRP 118 1.040 59.336 44.637 90.826 -99.200 -91.000 TRP6 118 1.020 58.660 43.745 92.904 -99.200 -91.000 TRP 124 1.040 64.338 52.752 98.639 -99.200 -91.000 TRP6 124 1.020 64.926 53.287 96.417 -99.200 -91.000 TRP 132 1.040 59.896 38.409 105.354 -99.200 -91.000 TRP6 132 1.020 58.209 39.969 104.748 -99.200 -91.000 HIS 140 0.900 55.774 40.182 113.297 -99.200 -91.000 TRP 152 1.040 49.338 45.671 112.413 -99.200 -91.000 TRP6 152 1.020 48.523 45.210 114.600 -99.200 -91.000 PHE 153 1.000 54.015 38.657 108.873 -99.200 -91.000 TRP 174 1.040 42.418 53.552 104.666 -99.200 -91.000 TRP6 174 1.020 43.046 51.486 105.645 -99.200 -91.000 PHE 175 1.000 49.485 52.832 98.776 -99.200 -91.000 PHE 179 1.000 46.812 37.222 95.743 -99.200 -91.000 TRP 188 1.040 38.369 42.202 98.125 -99.200 -91.000 TRP6 188 1.020 39.142 44.282 97.344 -99.200 -91.000 PHE 193 1.000 34.351 47.424 101.230 -99.200 -91.000 PHE 209 1.000 43.031 45.040 92.752 -99.200 -91.000 PHE 214 1.000 31.893 43.110 96.429 -99.200 -91.000 PHE 224 1.000 36.883 56.022 102.425 -99.200 -91.000 PHE 232 1.000 49.932 50.776 83.768 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qy6B1 SER 20 HA 0.00 0.05 0.23 -0.75 4.49 4.02 2qy6B1 SER 20 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 2qy6B1 SER 20 HB3 -0.03 -0.01 -0.08 -0.04 3.93 3.76 2qy6B1 LEU 21 H -0.12 0.19 0.15 -0.55 8.37 8.05 2qy6B1 LEU 21 HA -0.45 0.13 0.76 -0.75 4.35 4.04 2qy6B1 LEU 21 HB2 -0.13 -0.01 0.16 -0.04 1.64 1.63 2qy6B1 LEU 21 HB3 -0.13 -0.00 0.09 -0.04 1.64 1.56 2qy6B1 LEU 21 HG -0.12 0.02 -0.06 -0.04 1.64 1.44 2qy6B1 LEU 21 HD13 -0.22 0.01 0.11 -0.04 0.93 0.78 2qy6B1 LEU 21 HD23 -0.06 -0.01 0.02 -0.04 0.89 0.81 2qy6B1 LYS 22 H -0.15 0.19 0.05 -0.55 8.42 7.96 2qy6B1 LYS 22 HA -0.20 0.06 0.33 -0.75 4.32 3.76 2qy6B1 LYS 22 HB2 -0.15 -0.05 0.13 -0.04 1.87 1.75 2qy6B1 LYS 22 HB3 -0.16 0.08 0.15 -0.04 1.79 1.82 2qy6B1 LYS 22 HG2 -0.27 -0.03 0.01 -0.04 1.46 1.13 2qy6B1 LYS 22 HG3 -1.25 0.08 -0.18 -0.04 1.46 0.06 2qy6B1 LYS 22 HD2 -0.23 0.03 0.08 -0.04 1.69 1.53 2qy6B1 LYS 22 HD3 -0.14 -0.04 0.03 -0.04 1.68 1.49 2qy6B1 LYS 22 HE2 -0.08 -0.04 0.01 -0.04 2.99 2.83 2qy6B1 LYS 22 HE3 -0.35 0.03 -0.02 -0.04 2.99 2.61 2qy6B1 HIS 23 H -0.07 -0.04 -0.24 -0.55 8.41 7.52 2qy6B1 HIS 23 HA 0.07 0.26 0.79 -0.75 4.63 5.00 2qy6B1 HIS 23 HB2 -0.00 -0.05 0.06 -0.04 3.26 3.23 2qy6B1 HIS 23 HB3 0.02 0.44 0.15 -0.04 3.20 3.76 2qy6B1 HIS 23 HD2 0.03 0.34 0.04 -0.04 6.97 7.33 2qy6B1 HIS 23 HE1 0.02 -0.07 0.01 -0.04 7.75 7.67 2qy6B1 TYR 24 H -0.20 0.10 -0.27 -0.55 8.29 7.37 2qy6B1 TYR 24 HA 0.04 0.30 0.46 -0.75 4.56 4.61 2qy6B1 TYR 24 HB2 0.05 0.08 0.15 -0.04 3.06 3.30 2qy6B1 TYR 24 HB3 0.04 -0.07 0.25 -0.04 2.98 3.16 2qy6B1 TYR 24 HD2 0.03 -0.02 -0.10 -0.04 7.15 7.03 2qy6B1 TYR 24 HE2 0.01 -0.02 0.01 -0.04 6.85 6.81 2qy6B1 SER 25 H 0.23 0.11 0.25 -0.55 8.46 8.51 2qy6B1 SER 25 HA 0.07 0.06 0.33 -0.75 4.49 4.20 2qy6B1 SER 25 HB2 0.05 -0.09 0.22 -0.04 3.95 4.10 2qy6B1 SER 25 HB3 0.08 -0.02 0.14 -0.04 3.93 4.09 2qy6B1 ILE 26 H 0.08 0.56 -0.47 -0.55 8.25 7.87 2qy6B1 ILE 26 HA -0.18 0.10 0.93 -0.75 4.18 4.27 2qy6B1 ILE 26 HB -0.14 0.16 0.09 -0.04 1.89 1.96 2qy6B1 ILE 26 HG12 0.11 0.29 -0.02 -0.04 1.49 1.83 2qy6B1 ILE 26 HG13 -0.03 -0.01 -0.35 -0.04 1.21 0.78 2qy6B1 ILE 26 HG23 0.04 -0.07 -0.27 -0.04 0.93 0.60 2qy6B1 ILE 26 HD13 0.10 -0.04 -0.48 -0.04 0.88 0.43 2qy6B1 GLN 27 H -0.34 0.30 0.22 -0.55 8.47 8.10 2qy6B1 GLN 27 HA -0.46 0.18 0.55 -0.75 4.36 3.88 2qy6B1 GLN 27 HB2 -0.12 0.01 0.10 -0.04 2.15 2.10 2qy6B1 GLN 27 HB3 -0.09 0.03 -0.13 -0.04 2.02 1.79 2qy6B1 GLN 27 HG2 -0.15 -0.09 -0.01 -0.04 2.40 2.11 2qy6B1 GLN 27 HG3 0.13 0.18 -0.25 -0.04 2.39 2.41 2qy6B1 GLN 27 HE21 0.09 -0.03 -0.03 -0.04 6.97 6.96 2qy6B1 GLN 27 HE22 0.16 0.02 -0.04 -0.04 7.69 7.78 2qy6B1 PRO 28 HA -0.01 0.26 0.47 -0.51 4.44 4.65 2qy6B1 PRO 28 HB2 0.02 -0.03 -0.02 -0.04 2.28 2.21 2qy6B1 PRO 28 HB3 0.04 -0.01 0.07 -0.04 2.02 2.08 2qy6B1 PRO 28 HG2 -0.05 -0.00 0.06 -0.04 2.03 2.01 2qy6B1 PRO 28 HG3 -0.12 0.10 0.06 -0.04 2.03 2.03 2qy6B1 PRO 28 HD2 -0.29 0.06 0.17 -0.04 3.68 3.58 2qy6B1 PRO 28 HD3 -1.07 0.21 0.15 -0.04 3.65 2.91 2qy6B1 ALA 29 H 0.15 0.59 -0.10 -0.55 8.40 8.50 2qy6B1 ALA 29 HA 0.22 -0.00 0.50 -0.75 4.34 4.31 2qy6B1 ALA 29 HB3 0.25 0.04 -0.07 -0.04 1.41 1.58 2qy6B1 ASN 30 H 0.04 0.11 0.16 -0.55 8.53 8.29 2qy6B1 ASN 30 HA 0.05 0.15 0.75 -0.75 4.76 4.95 2qy6B1 ASN 30 HB2 0.02 0.14 0.06 -0.04 2.88 3.06 2qy6B1 ASN 30 HB3 -0.04 -0.12 0.17 -0.04 2.79 2.75 2qy6B1 ASN 30 HD21 -0.02 0.03 -0.05 -0.04 7.03 6.95 2qy6B1 ASN 30 HD22 -0.04 0.02 -0.05 -0.04 7.74 7.63 2qy6B1 LEU 31 H 0.07 0.24 0.09 -0.55 8.37 8.22 2qy6B1 LEU 31 HA 0.01 0.21 1.05 -0.75 4.35 4.87 2qy6B1 LEU 31 HB2 0.08 -0.01 0.03 -0.04 1.64 1.70 2qy6B1 LEU 31 HB3 -0.16 0.02 -0.12 -0.04 1.64 1.34 2qy6B1 LEU 31 HG -0.00 0.07 -0.13 -0.04 1.64 1.53 2qy6B1 LEU 31 HD13 0.19 0.01 -0.33 -0.04 0.93 0.75 2qy6B1 LEU 31 HD23 -0.21 -0.01 -0.09 -0.04 0.89 0.53 2qy6B1 GLU 32 H -0.08 0.57 0.34 -0.55 8.60 8.88 2qy6B1 GLU 32 HA 0.08 0.17 0.65 -0.75 4.29 4.44 2qy6B1 GLU 32 HB2 -0.00 0.04 -0.05 -0.04 2.09 2.04 2qy6B1 GLU 32 HB3 -0.03 -0.06 0.00 -0.04 1.99 1.86 2qy6B1 GLU 32 HG2 0.03 0.05 -0.27 -0.04 2.34 2.11 2qy6B1 GLU 32 HG3 0.04 0.04 0.05 -0.04 2.34 2.43 2qy6B1 PHE 33 H 0.25 0.24 0.09 -0.55 8.34 8.37 2qy6B1 PHE 33 HA 0.02 0.27 0.73 -0.75 4.62 4.88 2qy6B1 PHE 33 HB2 0.01 -0.01 0.04 -0.04 3.15 3.16 2qy6B1 PHE 33 HB3 0.02 0.06 -0.18 -0.04 3.06 2.92 2qy6B1 PHE 33 HD2 0.04 0.17 -0.26 -0.04 7.28 7.18 2qy6B1 PHE 33 HE2 0.02 0.00 -0.11 -0.04 7.38 7.25 2qy6B1 PHE 33 HZ -0.04 0.08 0.02 -0.04 7.32 7.34 2qy6B1 ASN 34 H 0.06 0.40 0.13 -0.55 8.53 8.58 2qy6B1 ASN 34 HA 0.05 0.23 0.37 -0.75 4.76 4.65 2qy6B1 ASN 34 HB2 0.01 -0.04 0.15 -0.04 2.88 2.96 2qy6B1 ASN 34 HB3 -0.01 0.09 0.00 -0.04 2.79 2.83 2qy6B1 ASN 34 HD21 -0.01 -0.02 0.01 -0.04 7.03 6.97 2qy6B1 ASN 34 HD22 -0.02 0.07 -0.00 -0.04 7.74 7.74 2qy6B1 ALA 35 H 0.03 0.17 0.15 -0.55 8.40 8.20 2qy6B1 ALA 35 HA 0.04 0.15 0.36 -0.75 4.34 4.14 2qy6B1 ALA 35 HB3 0.02 0.02 0.11 -0.04 1.41 1.53 2qy6B1 GLU 36 H 0.05 -0.04 -0.31 -0.55 8.60 7.75 2qy6B1 GLU 36 HA 0.06 0.22 0.66 -0.75 4.29 4.47 2qy6B1 GLU 36 HB2 0.07 -0.12 0.03 -0.04 2.09 2.02 2qy6B1 GLU 36 HB3 0.08 0.06 0.13 -0.04 1.99 2.22 2qy6B1 GLU 36 HG2 0.05 0.10 -0.01 -0.04 2.34 2.43 2qy6B1 GLU 36 HG3 0.04 -0.09 -0.03 -0.04 2.34 2.22 2qy6B1 GLY 37 H 0.10 0.68 -0.32 -0.55 8.43 8.35 2qy6B1 GLY 37 HA2 0.18 0.09 0.18 -0.51 4.01 3.95 2qy6B1 GLY 37 HA3 0.13 0.14 0.48 -0.51 4.01 4.25 2qy6B1 THR 38 H 0.12 -0.10 -0.19 -0.55 8.28 7.56 2qy6B1 THR 38 HA -0.04 0.25 0.55 -0.75 4.39 4.40 2qy6B1 THR 38 HB -0.11 -0.10 0.00 -0.04 4.32 4.07 2qy6B1 THR 38 HG23 -0.51 0.05 0.05 -0.04 1.22 0.77 2qy6B1 PRO 39 HA -1.02 0.16 0.67 -0.51 4.44 3.74 2qy6B1 PRO 39 HB2 -0.23 -0.05 0.00 -0.04 2.28 1.96 2qy6B1 PRO 39 HB3 -0.64 0.10 0.08 -0.04 2.02 1.52 2qy6B1 PRO 39 HG2 -0.56 -0.13 0.19 -0.04 2.03 1.48 2qy6B1 PRO 39 HG3 -0.03 0.08 0.12 -0.04 2.03 2.17 2qy6B1 PRO 39 HD2 -0.56 0.06 0.28 -0.04 3.68 3.41 2qy6B1 PRO 39 HD3 0.22 0.32 0.18 -0.04 3.65 4.33 2qy6B1 VAL 40 H -0.30 0.81 0.43 -0.55 8.24 8.63 2qy6B1 VAL 40 HA -0.05 0.07 0.75 -0.75 4.13 4.14 2qy6B1 VAL 40 HB -0.09 0.06 0.07 -0.04 2.12 2.13 2qy6B1 VAL 40 HG13 -0.06 -0.01 -0.35 -0.04 0.97 0.51 2qy6B1 VAL 40 HG23 -0.09 0.03 -0.14 -0.04 0.95 0.71 2qy6B1 SER 41 H -0.11 0.71 0.20 -0.55 8.46 8.71 2qy6B1 SER 41 HA 0.06 0.17 0.84 -0.75 4.49 4.81 2qy6B1 SER 41 HB2 -0.28 0.06 0.10 -0.04 3.95 3.79 2qy6B1 SER 41 HB3 -0.50 0.08 0.19 -0.04 3.93 3.65 2qy6B1 ARG 42 H -0.06 0.80 0.45 -0.55 8.46 9.09 2qy6B1 ARG 42 HA -0.12 0.10 0.78 -0.75 4.34 4.35 2qy6B1 ARG 42 HB2 -0.06 0.15 0.06 -0.04 1.90 2.00 2qy6B1 ARG 42 HB3 -0.08 0.02 0.03 -0.04 1.80 1.74 2qy6B1 ARG 42 HG2 -0.05 -0.08 -0.16 -0.04 1.67 1.35 2qy6B1 ARG 42 HG3 -0.02 0.04 -0.23 -0.04 1.67 1.42 2qy6B1 ARG 42 HD2 -0.03 -0.01 -0.07 -0.04 3.22 3.07 2qy6B1 ARG 42 HD3 -0.04 0.03 -0.03 -0.04 3.22 3.15 2qy6B1 ASP 43 H -0.28 0.06 0.06 -0.55 8.40 7.68 2qy6B1 ASP 43 HA -0.46 0.19 0.66 -0.75 4.63 4.26 2qy6B1 ASP 43 HB2 -1.01 -0.09 0.07 -0.04 2.71 1.64 2qy6B1 ASP 43 HB3 -1.48 0.08 0.05 -0.04 2.70 1.31 2qy6B1 PHE 44 H -0.46 -0.10 -0.24 -0.55 8.34 6.98 2qy6B1 PHE 44 HA -0.30 0.37 0.91 -0.75 4.62 4.84 2qy6B1 PHE 44 HB2 -1.50 -0.11 -0.03 -0.04 3.15 1.48 2qy6B1 PHE 44 HB3 -0.61 0.03 0.01 -0.04 3.06 2.44 2qy6B1 PHE 44 HD2 -0.48 0.14 0.01 -0.04 7.28 6.92 2qy6B1 PHE 44 HE2 -0.02 -0.03 0.00 -0.04 7.38 7.30 2qy6B1 PHE 44 HZ 0.23 -0.01 -0.02 -0.04 7.32 7.48 2qy6B1 ASP 45 H -0.22 0.17 -0.17 -0.55 8.40 7.64 2qy6B1 ASP 45 HA -0.11 0.10 0.37 -0.75 4.63 4.24 2qy6B1 ASP 45 HB2 -0.06 0.14 0.06 -0.04 2.71 2.82 2qy6B1 ASP 45 HB3 -0.05 -0.06 0.15 -0.04 2.70 2.69 2qy6B1 ASP 46 H -0.16 0.17 0.07 -0.55 8.40 7.94 2qy6B1 ASP 46 HA -0.02 0.09 0.47 -0.75 4.63 4.41 2qy6B1 ASP 46 HB2 0.03 0.18 -0.29 -0.04 2.71 2.59 2qy6B1 ASP 46 HB3 0.25 -0.05 -0.10 -0.04 2.70 2.76 2qy6B1 VAL 47 H -0.02 0.14 0.12 -0.55 8.24 7.92 2qy6B1 VAL 47 HA -0.08 0.16 0.73 -0.75 4.13 4.19 2qy6B1 VAL 47 HB -0.18 0.08 0.05 -0.04 2.12 2.03 2qy6B1 VAL 47 HG13 -0.08 0.00 0.01 -0.04 0.97 0.85 2qy6B1 VAL 47 HG23 -0.04 -0.02 -0.03 -0.04 0.95 0.83 2qy6B1 TYR 48 H -0.01 0.65 0.33 -0.55 8.29 8.70 2qy6B1 TYR 48 HA -0.09 0.08 0.56 -0.75 4.56 4.35 2qy6B1 TYR 48 HB2 -0.24 0.10 0.17 -0.04 3.06 3.04 2qy6B1 TYR 48 HB3 0.12 -0.09 0.04 -0.04 2.98 3.01 2qy6B1 TYR 48 HD2 -0.03 0.00 -0.13 -0.04 7.15 6.95 2qy6B1 TYR 48 HE2 0.18 -0.01 -0.14 -0.04 6.85 6.83 2qy6B1 PHE 49 H -0.44 0.25 -0.06 -0.55 8.34 7.54 2qy6B1 PHE 49 HA 0.00 0.14 0.57 -0.75 4.62 4.57 2qy6B1 PHE 49 HB2 0.10 -0.06 0.02 -0.04 3.15 3.17 2qy6B1 PHE 49 HB3 0.11 0.08 -0.12 -0.04 3.06 3.09 2qy6B1 PHE 49 HD2 0.22 0.03 -0.47 -0.04 7.28 7.01 2qy6B1 PHE 49 HE2 -0.22 0.03 -0.05 -0.04 7.38 7.10 2qy6B1 PHE 49 HZ -0.75 0.17 0.07 -0.04 7.32 6.77 2qy6B1 SER 50 H 0.18 0.16 0.07 -0.55 8.46 8.32 2qy6B1 SER 50 HA 0.09 0.08 0.58 -0.75 4.49 4.49 2qy6B1 SER 50 HB2 0.07 0.13 0.08 -0.04 3.95 4.19 2qy6B1 SER 50 HB3 0.08 0.02 0.06 -0.04 3.93 4.05 2qy6B1 ASN 51 H 0.10 0.18 0.22 -0.55 8.53 8.48 2qy6B1 ASN 51 HA 0.31 0.13 0.44 -0.75 4.76 4.88 2qy6B1 ASN 51 HB2 0.08 -0.02 0.15 -0.04 2.88 3.05 2qy6B1 ASN 51 HB3 0.11 -0.07 0.15 -0.04 2.79 2.94 2qy6B1 ASN 51 HD21 0.28 0.26 0.00 -0.04 7.03 7.52 2qy6B1 ASN 51 HD22 0.22 -0.14 -0.08 -0.04 7.74 7.70 2qy6B1 ASP 52 H 0.12 0.00 -0.12 -0.55 8.40 7.86 2qy6B1 ASP 52 HA 0.12 0.23 0.52 -0.75 4.63 4.75 2qy6B1 ASP 52 HB2 0.10 -0.07 0.09 -0.04 2.71 2.79 2qy6B1 ASP 52 HB3 0.09 0.07 0.04 -0.04 2.70 2.86 2qy6B1 ASN 53 H 0.12 -0.02 -0.20 -0.55 8.53 7.89 2qy6B1 ASN 53 HA 0.08 0.29 0.71 -0.75 4.76 5.09 2qy6B1 ASN 53 HB2 0.10 -0.02 -0.01 -0.04 2.88 2.91 2qy6B1 ASN 53 HB3 0.01 -0.05 0.10 -0.04 2.79 2.81 2qy6B1 ASN 53 HD21 0.16 0.08 -0.05 -0.04 7.03 7.17 2qy6B1 ASN 53 HD22 0.24 -0.02 -0.04 -0.04 7.74 7.88 2qy6B1 GLY 54 H 0.14 0.53 -0.10 -0.55 8.43 8.45 2qy6B1 GLY 54 HA2 -0.01 -0.09 0.22 -0.51 4.01 3.62 2qy6B1 GLY 54 HA3 0.06 0.16 0.32 -0.51 4.01 4.03 2qy6B1 LEU 55 H -0.09 0.19 -0.16 -0.55 8.37 7.76 2qy6B1 LEU 55 HA -0.38 0.06 0.38 -0.75 4.35 3.66 2qy6B1 LEU 55 HB2 -0.33 0.02 0.07 -0.04 1.64 1.36 2qy6B1 LEU 55 HB3 -0.09 0.02 0.09 -0.04 1.64 1.62 2qy6B1 LEU 55 HG -0.13 0.04 -0.16 -0.04 1.64 1.34 2qy6B1 LEU 55 HD13 -0.33 -0.00 0.01 -0.04 0.93 0.57 2qy6B1 LEU 55 HD23 -0.08 0.02 -0.03 -0.04 0.89 0.76 2qy6B1 GLU 56 H -0.11 0.15 -0.07 -0.55 8.60 8.03 2qy6B1 GLU 56 HA -0.08 0.08 0.51 -0.75 4.29 4.05 2qy6B1 GLU 56 HB2 0.03 0.01 0.11 -0.04 2.09 2.19 2qy6B1 GLU 56 HB3 0.15 0.03 0.00 -0.04 1.99 2.13 2qy6B1 GLU 56 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 2qy6B1 GLU 56 HG3 0.08 0.05 0.02 -0.04 2.34 2.45 2qy6B1 GLU 57 H -0.50 0.66 -0.10 -0.55 8.60 8.12 2qy6B1 GLU 57 HA -1.28 0.06 0.64 -0.75 4.29 2.96 2qy6B1 GLU 57 HB2 -0.88 -0.01 0.03 -0.04 2.09 1.19 2qy6B1 GLU 57 HB3 -0.33 0.04 0.04 -0.04 1.99 1.69 2qy6B1 GLU 57 HG2 -0.18 0.01 -0.15 -0.04 2.34 1.97 2qy6B1 GLU 57 HG3 -0.38 -0.02 0.05 -0.04 2.34 1.96 2qy6B1 THR 58 H -0.22 0.72 -0.02 -0.55 8.28 8.21 2qy6B1 THR 58 HA 0.04 -0.03 0.47 -0.75 4.39 4.11 2qy6B1 THR 58 HB -0.20 0.18 0.16 -0.04 4.32 4.42 2qy6B1 THR 58 HG23 -0.08 -0.01 -0.14 -0.04 1.22 0.95 2qy6B1 ARG 59 H -0.13 0.55 -0.11 -0.55 8.46 8.21 2qy6B1 ARG 59 HA -0.08 -0.02 0.45 -0.75 4.34 3.94 2qy6B1 ARG 59 HB2 -0.03 0.06 0.12 -0.04 1.90 2.01 2qy6B1 ARG 59 HB3 -0.04 -0.01 0.03 -0.04 1.80 1.74 2qy6B1 ARG 59 HG2 -0.12 -0.07 0.01 -0.04 1.67 1.45 2qy6B1 ARG 59 HG3 -0.12 0.23 0.05 -0.04 1.67 1.79 2qy6B1 ARG 59 HD2 -0.06 0.01 -0.01 -0.04 3.22 3.12 2qy6B1 ARG 59 HD3 -0.11 0.02 -0.02 -0.04 3.22 3.07 2qy6B1 TYR 60 H 0.03 0.55 -0.17 -0.55 8.29 8.14 2qy6B1 TYR 60 HA -0.02 0.03 0.44 -0.75 4.56 4.27 2qy6B1 TYR 60 HB2 0.19 0.02 0.12 -0.04 3.06 3.34 2qy6B1 TYR 60 HB3 0.02 0.02 0.20 -0.04 2.98 3.17 2qy6B1 TYR 60 HD2 0.08 -0.04 -0.13 -0.04 7.15 7.02 2qy6B1 TYR 60 HE2 0.02 0.03 -0.17 -0.04 6.85 6.68 2qy6B1 VAL 61 H -0.08 0.53 -0.07 -0.55 8.24 8.07 2qy6B1 VAL 61 HA -0.33 0.22 0.67 -0.75 4.13 3.93 2qy6B1 VAL 61 HB -0.17 0.05 -0.00 -0.04 2.12 1.95 2qy6B1 VAL 61 HG13 -0.06 -0.00 0.03 -0.04 0.97 0.90 2qy6B1 VAL 61 HG23 -1.20 -0.02 -0.24 -0.04 0.95 -0.56 2qy6B1 PHE 62 H -0.22 0.48 -0.03 -0.55 8.34 8.02 2qy6B1 PHE 62 HA -0.32 0.16 0.40 -0.75 4.62 4.11 2qy6B1 PHE 62 HB2 -0.57 0.11 0.12 -0.04 3.15 2.77 2qy6B1 PHE 62 HB3 -1.95 0.02 -0.03 -0.04 3.06 1.06 2qy6B1 PHE 62 HD2 -0.23 0.06 0.02 -0.04 7.28 7.09 2qy6B1 PHE 62 HE2 0.09 0.08 -0.09 -0.04 7.38 7.42 2qy6B1 PHE 62 HZ 0.39 -0.02 -0.03 -0.04 7.32 7.61 2qy6B1 LEU 63 H -0.11 0.23 0.06 -0.55 8.37 8.00 2qy6B1 LEU 63 HA -0.01 0.11 0.58 -0.75 4.35 4.28 2qy6B1 LEU 63 HB2 -0.07 0.21 0.27 -0.04 1.64 2.01 2qy6B1 LEU 63 HB3 -0.09 -0.07 0.05 -0.04 1.64 1.48 2qy6B1 LEU 63 HG 0.00 0.03 -0.02 -0.04 1.64 1.62 2qy6B1 LEU 63 HD13 0.05 0.00 -0.16 -0.04 0.93 0.78 2qy6B1 LEU 63 HD23 -0.05 0.00 -0.05 -0.04 0.89 0.75 2qy6B1 GLY 64 H -0.15 0.65 0.03 -0.55 8.43 8.42 2qy6B1 GLY 64 HA2 -0.14 -0.06 0.33 -0.51 4.01 3.62 2qy6B1 GLY 64 HA3 -0.26 0.17 0.34 -0.51 4.01 3.76 2qy6B1 GLY 65 H -0.25 0.22 -0.48 -0.55 8.43 7.38 2qy6B1 GLY 65 HA2 -0.17 0.02 0.41 -0.51 4.01 3.77 2qy6B1 GLY 65 HA3 -0.18 0.14 0.33 -0.51 4.01 3.80 2qy6B1 ASN 66 H -0.04 0.20 -0.52 -0.55 8.53 7.63 2qy6B1 ASN 66 HA 0.06 0.16 0.73 -0.75 4.76 4.95 2qy6B1 ASN 66 HB2 0.16 0.17 0.08 -0.04 2.88 3.25 2qy6B1 ASN 66 HB3 0.18 -0.02 0.06 -0.04 2.79 2.96 2qy6B1 ASN 66 HD21 0.48 -0.00 0.01 -0.04 7.03 7.48 2qy6B1 ASN 66 HD22 0.36 0.37 0.07 -0.04 7.74 8.50 2qy6B1 GLN 67 H -0.07 0.23 -0.34 -0.55 8.47 7.74 2qy6B1 GLN 67 HA -0.09 -0.01 0.30 -0.75 4.36 3.80 2qy6B1 GLN 67 HB2 -0.02 0.28 -0.12 -0.04 2.15 2.25 2qy6B1 GLN 67 HB3 -0.05 -0.13 0.19 -0.04 2.02 1.99 2qy6B1 GLN 67 HG2 -0.05 -0.01 -0.01 -0.04 2.40 2.29 2qy6B1 GLN 67 HG3 -0.03 0.08 -0.26 -0.04 2.39 2.14 2qy6B1 GLN 67 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.86 2qy6B1 GLN 67 HE22 -0.00 0.05 -0.08 -0.04 7.69 7.61 2qy6B1 LEU 68 H -0.17 0.45 -0.01 -0.55 8.37 8.09 2qy6B1 LEU 68 HA -0.44 0.20 0.04 -0.75 4.35 3.40 2qy6B1 LEU 68 HB2 -0.34 -0.13 0.08 -0.04 1.64 1.22 2qy6B1 LEU 68 HB3 -1.02 0.01 -0.07 -0.04 1.64 0.52 2qy6B1 LEU 68 HG 0.01 0.09 -0.01 -0.04 1.64 1.69 2qy6B1 LEU 68 HD13 0.21 -0.03 -0.09 -0.04 0.93 0.98 2qy6B1 LEU 68 HD23 0.02 0.05 -0.14 -0.04 0.89 0.78 2qy6B1 GLU 69 H -0.29 0.06 -0.09 -0.55 8.60 7.73 2qy6B1 GLU 69 HA -0.43 0.12 0.34 -0.75 4.29 3.57 2qy6B1 GLU 69 HB2 -0.12 -0.05 0.04 -0.04 2.09 1.92 2qy6B1 GLU 69 HB3 -0.06 0.07 -0.00 -0.04 1.99 1.95 2qy6B1 GLU 69 HG2 -0.08 0.09 -0.02 -0.04 2.34 2.29 2qy6B1 GLU 69 HG3 -0.17 -0.09 -0.02 -0.04 2.34 2.02 2qy6B1 ALA 70 H -0.16 0.02 -0.31 -0.55 8.40 7.41 2qy6B1 ALA 70 HA -0.05 0.07 0.54 -0.75 4.34 4.15 2qy6B1 ALA 70 HB3 -0.05 0.03 0.02 -0.04 1.41 1.37 2qy6B1 ARG 71 H -0.24 0.26 -0.28 -0.55 8.46 7.64 2qy6B1 ARG 71 HA 0.01 0.04 0.26 -0.75 4.34 3.90 2qy6B1 ARG 71 HB2 -0.15 0.02 0.08 -0.04 1.90 1.81 2qy6B1 ARG 71 HB3 0.14 -0.04 -0.04 -0.04 1.80 1.83 2qy6B1 ARG 71 HG2 0.07 -0.05 -0.00 -0.04 1.67 1.65 2qy6B1 ARG 71 HG3 -0.02 0.01 0.05 -0.04 1.67 1.66 2qy6B1 ARG 71 HD2 0.06 -0.01 0.02 -0.04 3.22 3.25 2qy6B1 ARG 71 HD3 0.02 0.01 -0.12 -0.04 3.22 3.09 2qy6B1 PHE 72 H -0.34 0.40 -0.12 -0.55 8.34 7.72 2qy6B1 PHE 72 HA -0.43 -0.00 0.24 -0.75 4.62 3.67 2qy6B1 PHE 72 HB2 -0.74 0.09 0.12 -0.04 3.15 2.57 2qy6B1 PHE 72 HB3 -2.37 0.00 -0.05 -0.04 3.06 0.60 2qy6B1 PHE 72 HD2 -0.60 -0.00 -0.05 -0.04 7.28 6.58 2qy6B1 PHE 72 HE2 -1.09 -0.05 -0.16 -0.04 7.38 6.04 2qy6B1 PHE 72 HZ -0.28 -0.07 -0.12 -0.04 7.32 6.81 2qy6B1 PRO 73 HA 0.25 0.09 0.59 -0.51 4.44 4.86 2qy6B1 PRO 73 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.23 2qy6B1 PRO 73 HB3 -0.50 -0.01 0.12 -0.04 2.02 1.58 2qy6B1 PRO 73 HG2 -0.10 0.01 0.04 -0.04 2.03 1.95 2qy6B1 PRO 73 HG3 -0.41 -0.02 0.05 -0.04 2.03 1.61 2qy6B1 PRO 73 HD2 -0.07 0.34 -0.34 -0.04 3.68 3.57 2qy6B1 PRO 73 HD3 -0.12 0.08 0.06 -0.04 3.65 3.62 2qy6B1 GLU 74 H 0.06 0.44 -0.37 -0.55 8.60 8.18 2qy6B1 GLU 74 HA 0.08 0.10 0.79 -0.75 4.29 4.50 2qy6B1 GLU 74 HB2 0.07 0.10 0.06 -0.04 2.09 2.29 2qy6B1 GLU 74 HB3 0.06 -0.08 0.13 -0.04 1.99 2.06 2qy6B1 GLU 74 HG2 0.04 0.02 -0.10 -0.04 2.34 2.27 2qy6B1 GLU 74 HG3 0.04 -0.05 -0.00 -0.04 2.34 2.29 2qy6B1 HIS 75 H 0.21 0.29 -0.17 -0.55 8.41 8.20 2qy6B1 HIS 75 HA 0.15 0.07 0.33 -0.75 4.63 4.42 2qy6B1 HIS 75 HB2 0.24 0.02 0.04 -0.04 3.26 3.51 2qy6B1 HIS 75 HB3 0.18 0.05 0.19 -0.04 3.20 3.57 2qy6B1 HIS 75 HD2 0.27 0.17 -0.15 -0.04 6.97 7.21 2qy6B1 HIS 75 HE1 -0.00 -0.01 0.01 -0.04 7.75 7.71 2qy6B1 PRO 76 HA -0.14 0.10 0.47 -0.51 4.44 4.36 2qy6B1 PRO 76 HB2 -0.36 -0.04 0.25 -0.04 2.28 2.09 2qy6B1 PRO 76 HB3 -0.14 0.01 0.14 -0.04 2.02 1.99 2qy6B1 PRO 76 HG2 -0.30 0.01 0.07 -0.04 2.03 1.77 2qy6B1 PRO 76 HG3 -0.09 0.00 0.12 -0.04 2.03 2.02 2qy6B1 PRO 76 HD2 -0.21 0.06 0.16 -0.04 3.68 3.64 2qy6B1 PRO 76 HD3 0.00 0.27 0.29 -0.04 3.65 4.17 2qy6B1 HIS 77 H -0.17 0.46 -0.46 -0.55 8.41 7.69 2qy6B1 HIS 77 HA -0.03 0.13 0.70 -0.75 4.63 4.67 2qy6B1 HIS 77 HB2 -0.04 0.09 -0.04 -0.04 3.26 3.23 2qy6B1 HIS 77 HB3 0.02 -0.07 0.08 -0.04 3.20 3.19 2qy6B1 HIS 77 HD2 -0.04 -0.06 0.07 -0.04 6.97 6.90 2qy6B1 HIS 77 HE1 -0.09 0.00 -0.04 -0.04 7.75 7.58 2qy6B1 PRO 78 HA 0.17 0.37 0.57 -0.51 4.44 5.05 2qy6B1 PRO 78 HB2 0.10 -0.03 0.05 -0.04 2.28 2.36 2qy6B1 PRO 78 HB3 0.09 0.09 0.15 -0.04 2.02 2.31 2qy6B1 PRO 78 HG2 0.10 0.00 0.03 -0.04 2.03 2.12 2qy6B1 PRO 78 HG3 0.07 0.01 0.07 -0.04 2.03 2.15 2qy6B1 PRO 78 HD2 0.15 0.10 0.23 -0.04 3.68 4.13 2qy6B1 PRO 78 HD3 0.08 0.13 0.14 -0.04 3.65 3.96 2qy6B1 LEU 79 H 0.22 0.15 -0.26 -0.55 8.37 7.93 2qy6B1 LEU 79 HA 0.14 0.26 1.01 -0.75 4.35 5.00 2qy6B1 LEU 79 HB2 0.07 -0.02 -0.10 -0.04 1.64 1.55 2qy6B1 LEU 79 HB3 0.06 -0.01 0.00 -0.04 1.64 1.65 2qy6B1 LEU 79 HG 0.01 -0.01 -0.41 -0.04 1.64 1.20 2qy6B1 LEU 79 HD13 0.07 0.02 -0.26 -0.04 0.93 0.72 2qy6B1 LEU 79 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.70 2qy6B1 PHE 80 H 0.11 0.65 0.34 -0.55 8.34 8.88 2qy6B1 PHE 80 HA -0.10 0.18 0.90 -0.75 4.62 4.85 2qy6B1 PHE 80 HB2 -0.28 0.07 0.00 -0.04 3.15 2.90 2qy6B1 PHE 80 HB3 -0.26 -0.08 0.10 -0.04 3.06 2.77 2qy6B1 PHE 80 HD2 -0.65 -0.01 -0.21 -0.04 7.28 6.37 2qy6B1 PHE 80 HE2 -0.05 -0.01 -0.10 -0.04 7.38 7.18 2qy6B1 PHE 80 HZ 0.02 0.07 -0.14 -0.04 7.32 7.23 2qy6B1 VAL 81 H -0.59 0.23 0.19 -0.55 8.24 7.52 2qy6B1 VAL 81 HA -0.10 0.31 1.13 -0.75 4.13 4.73 2qy6B1 VAL 81 HB -0.29 0.11 0.30 -0.04 2.12 2.20 2qy6B1 VAL 81 HG13 -0.25 -0.02 -0.14 -0.04 0.97 0.52 2qy6B1 VAL 81 HG23 -0.15 -0.00 -0.11 -0.04 0.95 0.65 2qy6B1 VAL 82 H -0.13 0.63 0.37 -0.55 8.24 8.56 2qy6B1 VAL 82 HA -0.38 0.25 1.02 -0.75 4.13 4.27 2qy6B1 VAL 82 HB -0.30 -0.07 0.07 -0.04 2.12 1.78 2qy6B1 VAL 82 HG13 -1.13 -0.02 -0.21 -0.04 0.97 -0.42 2qy6B1 VAL 82 HG23 0.19 0.00 -0.12 -0.04 0.95 0.98 2qy6B1 ALA 83 H -0.82 0.63 0.35 -0.55 8.40 8.02 2qy6B1 ALA 83 HA -0.68 0.28 1.09 -0.75 4.34 4.28 2qy6B1 ALA 83 HB3 -1.52 0.01 0.04 -0.04 1.41 -0.09 2qy6B1 GLU 84 H -0.25 0.78 0.40 -0.55 8.60 8.98 2qy6B1 GLU 84 HA 0.13 0.23 1.11 -0.75 4.29 5.01 2qy6B1 GLU 84 HB2 -0.23 0.01 -0.12 -0.04 2.09 1.71 2qy6B1 GLU 84 HB3 0.09 -0.02 0.04 -0.04 1.99 2.05 2qy6B1 GLU 84 HG2 0.22 -0.21 -0.20 -0.04 2.34 2.11 2qy6B1 GLU 84 HG3 0.19 0.07 0.10 -0.04 2.34 2.66 2qy6B1 SER 85 H 0.23 0.42 0.39 -0.55 8.46 8.95 2qy6B1 SER 85 HA 0.23 0.13 0.45 -0.75 4.49 4.56 2qy6B1 SER 85 HB2 -0.13 -0.04 0.13 -0.04 3.95 3.87 2qy6B1 SER 85 HB3 -0.02 0.03 0.08 -0.04 3.93 3.98 2qy6B1 GLY 86 H 0.19 0.07 -0.01 -0.55 8.43 8.13 2qy6B1 GLY 86 HA2 0.31 0.52 1.02 -0.51 4.01 5.34 2qy6B1 GLY 86 HA3 0.19 -0.07 0.32 -0.51 4.01 3.93 2qy6B1 PHE 87 H 0.49 0.54 0.19 -0.55 8.34 9.00 2qy6B1 PHE 87 HA 0.28 0.02 0.25 -0.75 4.62 4.42 2qy6B1 PHE 87 HB2 0.31 0.03 -0.12 -0.04 3.15 3.33 2qy6B1 PHE 87 HB3 0.37 0.02 -0.04 -0.04 3.06 3.36 2qy6B1 PHE 87 HD2 0.38 0.08 -0.22 -0.04 7.28 7.48 2qy6B1 PHE 87 HE2 0.06 0.08 -0.22 -0.04 7.38 7.25 2qy6B1 PHE 87 HZ 0.28 0.08 -0.11 -0.04 7.32 7.52 2qy6B1 GLY 88 H 0.48 0.10 0.01 -0.55 8.43 8.48 2qy6B1 GLY 88 HA2 0.46 0.07 0.30 -0.51 4.01 4.33 2qy6B1 GLY 88 HA3 0.29 0.01 0.48 -0.51 4.01 4.29 2qy6B1 THR 89 H 0.13 0.12 0.22 -0.55 8.28 8.21 2qy6B1 THR 89 HA 0.04 0.20 0.61 -0.75 4.39 4.48 2qy6B1 THR 89 HB 0.35 0.09 0.09 -0.04 4.32 4.81 2qy6B1 THR 89 HG23 -0.03 0.01 0.01 -0.04 1.22 1.17 2qy6B1 GLY 90 H -0.32 0.38 -0.29 -0.55 8.43 7.66 2qy6B1 GLY 90 HA2 -1.48 0.04 0.20 -0.51 4.01 2.27 2qy6B1 GLY 90 HA3 -0.24 0.24 0.52 -0.51 4.01 4.03 2qy6B1 LEU 91 H -0.08 0.06 -0.18 -0.55 8.37 7.62 2qy6B1 LEU 91 HA -0.55 0.11 0.29 -0.75 4.35 3.45 2qy6B1 LEU 91 HB2 -0.55 0.05 -0.00 -0.04 1.64 1.09 2qy6B1 LEU 91 HB3 -0.22 -0.03 0.06 -0.04 1.64 1.40 2qy6B1 LEU 91 HG -0.50 0.02 -0.28 -0.04 1.64 0.84 2qy6B1 LEU 91 HD13 -1.93 -0.00 -0.08 -0.04 0.93 -1.12 2qy6B1 LEU 91 HD23 -0.36 0.00 -0.13 -0.04 0.89 0.36 2qy6B1 ASN 92 H -0.15 0.12 -0.11 -0.55 8.53 7.84 2qy6B1 ASN 92 HA -0.09 0.06 0.42 -0.75 4.76 4.40 2qy6B1 ASN 92 HB2 0.13 0.01 0.01 -0.04 2.88 2.99 2qy6B1 ASN 92 HB3 0.22 0.08 -0.05 -0.04 2.79 3.00 2qy6B1 ASN 92 HD21 -0.48 -0.02 0.00 -0.04 7.03 6.49 2qy6B1 ASN 92 HD22 -0.25 0.06 -0.02 -0.04 7.74 7.49 2qy6B1 PHE 93 H -0.06 0.04 -0.33 -0.55 8.34 7.44 2qy6B1 PHE 93 HA -0.63 0.09 0.37 -0.75 4.62 3.71 2qy6B1 PHE 93 HB2 -0.77 -0.01 -0.03 -0.04 3.15 2.29 2qy6B1 PHE 93 HB3 -0.26 0.06 0.04 -0.04 3.06 2.86 2qy6B1 PHE 93 HD2 -0.75 -0.01 -0.12 -0.04 7.28 6.37 2qy6B1 PHE 93 HE2 -0.12 0.05 -0.15 -0.04 7.38 7.12 2qy6B1 PHE 93 HZ -0.70 0.07 -0.17 -0.04 7.32 6.48 2qy6B1 LEU 94 H -0.11 0.63 -0.06 -0.55 8.37 8.29 2qy6B1 LEU 94 HA -0.28 0.07 0.44 -0.75 4.35 3.82 2qy6B1 LEU 94 HB2 -0.25 -0.02 0.07 -0.04 1.64 1.40 2qy6B1 LEU 94 HB3 -0.15 -0.04 -0.02 -0.04 1.64 1.38 2qy6B1 LEU 94 HG 0.13 0.16 -0.03 -0.04 1.64 1.87 2qy6B1 LEU 94 HD13 -0.17 -0.01 -0.10 -0.04 0.93 0.61 2qy6B1 LEU 94 HD23 0.32 -0.01 -0.18 -0.04 0.89 0.98 2qy6B1 THR 95 H -0.30 0.62 -0.08 -0.55 8.28 7.96 2qy6B1 THR 95 HA -0.33 -0.01 0.45 -0.75 4.39 3.75 2qy6B1 THR 95 HB -0.17 0.14 0.13 -0.04 4.32 4.37 2qy6B1 THR 95 HG23 -0.15 -0.03 -0.16 -0.04 1.22 0.84 2qy6B1 LEU 96 H -0.09 0.52 -0.24 -0.55 8.37 8.01 2qy6B1 LEU 96 HA 0.07 -0.01 0.44 -0.75 4.35 4.10 2qy6B1 LEU 96 HB2 0.36 -0.03 0.03 -0.04 1.64 1.96 2qy6B1 LEU 96 HB3 0.00 0.12 0.10 -0.04 1.64 1.82 2qy6B1 LEU 96 HG 0.12 0.03 -0.31 -0.04 1.64 1.43 2qy6B1 LEU 96 HD13 0.34 -0.01 -0.06 -0.04 0.93 1.16 2qy6B1 LEU 96 HD23 0.32 0.00 -0.12 -0.04 0.89 1.05 2qy6B1 TRP 97 H -0.27 0.56 -0.15 -0.55 7.97 7.55 2qy6B1 TRP 97 HA -0.23 0.05 0.31 -0.75 4.62 3.99 2qy6B1 TRP 97 HB2 -1.01 0.09 0.06 -0.04 3.23 2.33 2qy6B1 TRP 97 HB3 -0.71 0.01 0.14 -0.04 3.23 2.63 2qy6B1 TRP 97 HD1 0.07 -0.05 0.03 -0.04 7.22 7.23 2qy6B1 TRP 97 HE1 0.27 0.03 -0.09 -0.04 10.20 10.37 2qy6B1 TRP 97 HE3 -0.22 -0.05 -0.10 -0.04 7.59 7.18 2qy6B1 TRP 97 HZ2 0.19 -0.02 -0.09 -0.04 7.44 7.49 2qy6B1 TRP 97 HZ3 0.30 0.03 -0.04 -0.04 7.13 7.38 2qy6B1 TRP 97 HH2 0.18 0.00 -0.03 -0.04 7.19 7.31 2qy6B1 GLN 98 H -0.78 0.68 -0.03 -0.55 8.47 7.80 2qy6B1 GLN 98 HA -1.42 0.02 0.58 -0.75 4.36 2.79 2qy6B1 GLN 98 HB2 -1.76 -0.03 0.11 -0.04 2.15 0.42 2qy6B1 GLN 98 HB3 -0.66 0.09 0.15 -0.04 2.02 1.56 2qy6B1 GLN 98 HG2 -0.38 0.00 -0.33 -0.04 2.40 1.64 2qy6B1 GLN 98 HG3 -0.87 0.00 0.00 -0.04 2.39 1.48 2qy6B1 GLN 98 HE21 -0.05 -0.07 -0.06 -0.04 6.97 6.75 2qy6B1 GLN 98 HE22 -0.00 0.04 -0.03 -0.04 7.69 7.67 2qy6B1 ALA 99 H -0.18 0.59 -0.10 -0.55 8.40 8.15 2qy6B1 ALA 99 HA -0.01 -0.02 0.46 -0.75 4.34 4.01 2qy6B1 ALA 99 HB3 0.05 0.01 0.08 -0.04 1.41 1.51 2qy6B1 PHE 100 H 0.22 0.50 -0.30 -0.55 8.34 8.21 2qy6B1 PHE 100 HA 0.15 0.05 0.35 -0.75 4.62 4.41 2qy6B1 PHE 100 HB2 0.01 0.00 -0.00 -0.04 3.15 3.12 2qy6B1 PHE 100 HB3 0.14 0.07 0.08 -0.04 3.06 3.31 2qy6B1 PHE 100 HD2 -0.39 -0.04 -0.15 -0.04 7.28 6.67 2qy6B1 PHE 100 HE2 -0.11 0.05 -0.20 -0.04 7.38 7.08 2qy6B1 PHE 100 HZ 0.04 0.08 -0.74 -0.04 7.32 6.66 2qy6B1 ASP 101 H 0.21 0.52 -0.04 -0.55 8.40 8.54 2qy6B1 ASP 101 HA 0.04 0.07 0.50 -0.75 4.63 4.49 2qy6B1 ASP 101 HB2 0.15 0.13 0.20 -0.04 2.71 3.15 2qy6B1 ASP 101 HB3 0.23 -0.05 -0.02 -0.04 2.70 2.82 2qy6B1 GLN 102 H 0.05 0.47 -0.22 -0.55 8.47 8.22 2qy6B1 GLN 102 HA 0.05 0.03 0.56 -0.75 4.36 4.24 2qy6B1 GLN 102 HB2 0.06 0.11 0.15 -0.04 2.15 2.43 2qy6B1 GLN 102 HB3 0.06 -0.04 -0.00 -0.04 2.02 2.00 2qy6B1 GLN 102 HG2 0.05 -0.04 0.02 -0.04 2.40 2.40 2qy6B1 GLN 102 HG3 0.03 0.09 0.03 -0.04 2.39 2.50 2qy6B1 GLN 102 HE21 -0.01 -0.06 -0.05 -0.04 6.97 6.81 2qy6B1 GLN 102 HE22 0.05 0.00 -0.03 -0.04 7.69 7.67 2qy6B1 PHE 103 H 0.21 0.61 -0.11 -0.55 8.34 8.50 2qy6B1 PHE 103 HA 0.10 0.01 0.46 -0.75 4.62 4.43 2qy6B1 PHE 103 HB2 0.19 -0.06 0.10 -0.04 3.15 3.35 2qy6B1 PHE 103 HB3 -0.00 0.10 0.19 -0.04 3.06 3.31 2qy6B1 PHE 103 HD2 -0.43 0.02 -0.04 -0.04 7.28 6.79 2qy6B1 PHE 103 HE2 -0.25 0.03 -0.18 -0.04 7.38 6.94 2qy6B1 PHE 103 HZ -0.02 0.04 -0.08 -0.04 7.32 7.23 2qy6B1 ARG 104 H -0.21 0.27 -0.43 -0.55 8.46 7.54 2qy6B1 ARG 104 HA -0.69 0.00 0.17 -0.75 4.34 3.07 2qy6B1 ARG 104 HB2 -0.23 -0.03 0.15 -0.04 1.90 1.75 2qy6B1 ARG 104 HB3 -0.20 0.00 -0.01 -0.04 1.80 1.55 2qy6B1 ARG 104 HG2 -0.43 0.00 -0.02 -0.04 1.67 1.18 2qy6B1 ARG 104 HG3 -0.98 0.00 -0.04 -0.04 1.67 0.61 2qy6B1 ARG 104 HD2 -0.08 0.00 -0.00 -0.04 3.22 3.09 2qy6B1 ARG 104 HD3 -0.36 -0.11 -0.11 -0.04 3.22 2.60 2qy6B1 GLU 105 H -0.10 0.38 -0.28 -0.55 8.60 8.05 2qy6B1 GLU 105 HA -0.07 0.06 0.54 -0.75 4.29 4.07 2qy6B1 GLU 105 HB2 -0.01 0.10 0.15 -0.04 2.09 2.29 2qy6B1 GLU 105 HB3 -0.02 0.02 0.09 -0.04 1.99 2.03 2qy6B1 GLU 105 HG2 -0.01 -0.06 -0.00 -0.04 2.34 2.23 2qy6B1 GLU 105 HG3 -0.03 0.01 0.05 -0.04 2.34 2.32 2qy6B1 ALA 106 H -0.07 0.40 -0.15 -0.55 8.40 8.04 2qy6B1 ALA 106 HA -0.11 0.02 0.54 -0.75 4.34 4.04 2qy6B1 ALA 106 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 2qy6B1 HIS 107 H -0.22 0.35 -0.33 -0.55 8.41 7.67 2qy6B1 HIS 107 HA -0.12 0.14 0.92 -0.75 4.63 4.81 2qy6B1 HIS 107 HB2 -0.86 0.21 0.15 -0.04 3.26 2.72 2qy6B1 HIS 107 HB3 -0.19 -0.11 0.20 -0.04 3.20 3.07 2qy6B1 HIS 107 HD2 0.06 -0.01 -0.06 -0.04 6.97 6.91 2qy6B1 HIS 107 HE1 0.08 -0.03 -0.00 -0.04 7.75 7.76 2qy6B1 PRO 108 HA -0.16 0.17 0.37 -0.51 4.44 4.32 2qy6B1 PRO 108 HB2 -0.05 -0.05 0.11 -0.04 2.28 2.24 2qy6B1 PRO 108 HB3 -0.09 0.12 0.16 -0.04 2.02 2.17 2qy6B1 PRO 108 HG2 -0.05 -0.05 -0.00 -0.04 2.03 1.89 2qy6B1 PRO 108 HG3 -0.07 0.02 0.04 -0.04 2.03 1.98 2qy6B1 PRO 108 HD2 -0.10 0.06 -0.02 -0.04 3.68 3.57 2qy6B1 PRO 108 HD3 -0.12 0.25 -0.37 -0.04 3.65 3.37 2qy6B1 GLN 109 H -0.03 0.01 -0.52 -0.55 8.47 7.39 2qy6B1 GLN 109 HA 0.01 0.20 0.70 -0.75 4.36 4.51 2qy6B1 GLN 109 HB2 0.01 -0.03 -0.07 -0.04 2.15 2.02 2qy6B1 GLN 109 HB3 0.01 -0.02 0.08 -0.04 2.02 2.05 2qy6B1 GLN 109 HG2 -0.00 -0.01 -0.07 -0.04 2.40 2.27 2qy6B1 GLN 109 HG3 -0.02 -0.02 -0.37 -0.04 2.39 1.94 2qy6B1 GLN 109 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.85 2qy6B1 GLN 109 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.58 2qy6B1 ALA 110 H 0.01 0.24 -0.11 -0.55 8.40 8.00 2qy6B1 ALA 110 HA 0.12 -0.02 0.57 -0.75 4.34 4.26 2qy6B1 ALA 110 HB3 0.22 0.04 0.12 -0.04 1.41 1.75 2qy6B1 GLN 111 H 0.11 0.11 0.12 -0.55 8.47 8.27 2qy6B1 GLN 111 HA 0.08 0.03 0.44 -0.75 4.36 4.16 2qy6B1 GLN 111 HB2 0.05 -0.06 0.07 -0.04 2.15 2.17 2qy6B1 GLN 111 HB3 0.08 0.20 0.05 -0.04 2.02 2.31 2qy6B1 GLN 111 HG2 0.08 0.01 -0.63 -0.04 2.40 1.82 2qy6B1 GLN 111 HG3 0.06 -0.05 -0.05 -0.04 2.39 2.30 2qy6B1 GLN 111 HE21 -0.05 0.03 -0.09 -0.04 6.97 6.82 2qy6B1 GLN 111 HE22 0.01 -0.06 -0.08 -0.04 7.69 7.52 2qy6B1 LEU 112 H 0.25 0.05 -0.24 -0.55 8.37 7.88 2qy6B1 LEU 112 HA 0.27 0.07 0.47 -0.75 4.35 4.41 2qy6B1 LEU 112 HB2 0.31 0.09 0.10 -0.04 1.64 2.10 2qy6B1 LEU 112 HB3 0.40 -0.02 0.08 -0.04 1.64 2.06 2qy6B1 LEU 112 HG 0.36 -0.03 -0.37 -0.04 1.64 1.57 2qy6B1 LEU 112 HD13 0.28 0.01 -0.21 -0.04 0.93 0.96 2qy6B1 LEU 112 HD23 -0.49 -0.04 -0.05 -0.04 0.89 0.27 2qy6B1 GLN 113 H 0.22 0.39 0.40 -0.55 8.47 8.93 2qy6B1 GLN 113 HA 0.16 0.19 0.97 -0.75 4.36 4.93 2qy6B1 GLN 113 HB2 0.13 -0.00 0.14 -0.04 2.15 2.37 2qy6B1 GLN 113 HB3 0.11 -0.10 0.09 -0.04 2.02 2.07 2qy6B1 GLN 113 HG2 0.11 0.22 -0.37 -0.04 2.40 2.31 2qy6B1 GLN 113 HG3 0.07 -0.12 -0.02 -0.04 2.39 2.28 2qy6B1 GLN 113 HE21 -0.00 0.12 -0.13 -0.04 6.97 6.92 2qy6B1 GLN 113 HE22 0.06 0.58 -0.25 -0.04 7.69 8.04 2qy6B1 ARG 114 H 0.25 0.38 0.38 -0.55 8.46 8.91 2qy6B1 ARG 114 HA 0.26 0.28 1.14 -0.75 4.34 5.27 2qy6B1 ARG 114 HB2 0.11 0.03 0.11 -0.04 1.90 2.10 2qy6B1 ARG 114 HB3 0.06 -0.04 -0.04 -0.04 1.80 1.75 2qy6B1 ARG 114 HG2 0.09 0.07 0.09 -0.04 1.67 1.88 2qy6B1 ARG 114 HG3 0.12 0.01 -0.26 -0.04 1.67 1.50 2qy6B1 ARG 114 HD2 0.06 -0.04 -0.06 -0.04 3.22 3.14 2qy6B1 ARG 114 HD3 0.06 -0.01 -0.03 -0.04 3.22 3.19 2qy6B1 LEU 115 H -0.18 0.97 0.44 -0.55 8.37 9.05 2qy6B1 LEU 115 HA -0.25 0.17 1.17 -0.75 4.35 4.69 2qy6B1 LEU 115 HB2 -1.79 0.00 -0.06 -0.04 1.64 -0.25 2qy6B1 LEU 115 HB3 -0.69 -0.01 0.19 -0.04 1.64 1.08 2qy6B1 LEU 115 HG -0.15 -0.04 -0.33 -0.04 1.64 1.08 2qy6B1 LEU 115 HD13 -0.13 0.05 -0.07 -0.04 0.93 0.74 2qy6B1 LEU 115 HD23 -0.34 -0.03 -0.14 -0.04 0.89 0.33 2qy6B1 HIS 116 H 0.01 0.89 0.38 -0.55 8.41 9.14 2qy6B1 HIS 116 HA -0.06 0.23 1.19 -0.75 4.63 5.23 2qy6B1 HIS 116 HB2 -0.07 -0.00 -0.06 -0.04 3.26 3.10 2qy6B1 HIS 116 HB3 -0.09 -0.04 0.13 -0.04 3.20 3.16 2qy6B1 HIS 116 HD2 -0.08 -0.05 -0.49 -0.04 6.97 6.30 2qy6B1 HIS 116 HE1 -0.06 -0.02 -0.10 -0.04 7.75 7.52 2qy6B1 PHE 117 H -0.12 0.94 0.39 -0.55 8.34 9.00 2qy6B1 PHE 117 HA -0.08 0.25 1.06 -0.75 4.62 5.10 2qy6B1 PHE 117 HB2 0.05 -0.00 -0.05 -0.04 3.15 3.11 2qy6B1 PHE 117 HB3 -0.09 -0.05 0.14 -0.04 3.06 3.01 2qy6B1 PHE 117 HD2 -0.04 0.01 -0.24 -0.04 7.28 6.97 2qy6B1 PHE 117 HE2 0.01 -0.05 -0.20 -0.04 7.38 7.10 2qy6B1 PHE 117 HZ 0.12 -0.12 -0.22 -0.04 7.32 7.07 2qy6B1 ILE 118 H -0.40 0.82 0.40 -0.55 8.25 8.52 2qy6B1 ILE 118 HA 0.01 0.20 1.05 -0.75 4.18 4.69 2qy6B1 ILE 118 HB -0.22 -0.05 0.23 -0.04 1.89 1.82 2qy6B1 ILE 118 HG12 0.12 -0.01 -0.06 -0.04 1.49 1.51 2qy6B1 ILE 118 HG13 0.11 -0.03 -0.28 -0.04 1.21 0.97 2qy6B1 ILE 118 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 2qy6B1 ILE 118 HD13 -0.15 0.01 -0.09 -0.04 0.88 0.61 2qy6B1 SER 119 H 0.00 0.73 0.34 -0.55 8.46 8.98 2qy6B1 SER 119 HA 0.13 0.29 1.05 -0.75 4.49 5.20 2qy6B1 SER 119 HB2 0.62 -0.01 -0.18 -0.04 3.95 4.34 2qy6B1 SER 119 HB3 0.31 -0.01 -0.06 -0.04 3.93 4.13 2qy6B1 PHE 120 H 0.44 0.22 0.07 -0.55 8.34 8.52 2qy6B1 PHE 120 HA 0.30 0.39 0.98 -0.75 4.62 5.53 2qy6B1 PHE 120 HB2 0.13 0.23 0.18 -0.04 3.15 3.65 2qy6B1 PHE 120 HB3 0.15 -0.04 0.03 -0.04 3.06 3.17 2qy6B1 PHE 120 HD2 0.07 0.11 -0.13 -0.04 7.28 7.28 2qy6B1 PHE 120 HE2 -0.40 0.00 -0.21 -0.04 7.38 6.73 2qy6B1 PHE 120 HZ -0.57 0.05 -0.16 -0.04 7.32 6.60 2qy6B1 GLU 121 H 0.44 0.84 0.35 -0.55 8.60 9.69 2qy6B1 GLU 121 HA 0.38 -0.04 0.86 -0.75 4.29 4.74 2qy6B1 GLU 121 HB2 0.50 -0.10 -0.14 -0.04 2.09 2.30 2qy6B1 GLU 121 HB3 0.42 0.16 -0.02 -0.04 1.99 2.51 2qy6B1 GLU 121 HG2 0.44 0.05 -0.11 -0.04 2.34 2.67 2qy6B1 GLU 121 HG3 0.23 0.02 -0.55 -0.04 2.34 2.01 2qy6B1 LYS 122 H 0.34 0.04 0.17 -0.55 8.42 8.42 2qy6B1 LYS 122 HA 0.08 0.11 0.77 -0.75 4.32 4.52 2qy6B1 LYS 122 HB2 0.21 -0.02 0.07 -0.04 1.87 2.10 2qy6B1 LYS 122 HB3 0.41 -0.05 0.11 -0.04 1.79 2.22 2qy6B1 LYS 122 HG2 -0.48 0.05 -0.03 -0.04 1.46 0.96 2qy6B1 LYS 122 HG3 -0.05 0.02 0.00 -0.04 1.46 1.39 2qy6B1 LYS 122 HD2 0.12 -0.10 0.00 -0.04 1.69 1.67 2qy6B1 LYS 122 HD3 0.34 -0.04 0.00 -0.04 1.68 1.94 2qy6B1 LYS 122 HE2 0.14 -0.04 0.00 -0.04 2.99 3.05 2qy6B1 LYS 122 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 2qy6B1 PHE 123 H 0.45 -0.06 -0.06 -0.55 8.34 8.12 2qy6B1 PHE 123 HA 0.03 0.58 0.92 -0.75 4.62 5.40 2qy6B1 PHE 123 HB2 0.29 -0.16 0.17 -0.04 3.15 3.41 2qy6B1 PHE 123 HB3 0.12 -0.02 0.03 -0.04 3.06 3.14 2qy6B1 PHE 123 HD2 0.18 -0.00 -0.09 -0.04 7.28 7.33 2qy6B1 PHE 123 HE2 0.09 0.01 -0.04 -0.04 7.38 7.40 2qy6B1 PHE 123 HZ -0.07 0.04 -0.03 -0.04 7.32 7.22 2qy6B1 PRO 124 HA 0.21 -0.06 0.39 -0.51 4.44 4.47 2qy6B1 PRO 124 HB2 -0.33 0.19 -0.12 -0.04 2.28 1.98 2qy6B1 PRO 124 HB3 -1.37 0.02 -0.06 -0.04 2.02 0.58 2qy6B1 PRO 124 HG2 -0.30 -0.01 -0.10 -0.04 2.03 1.58 2qy6B1 PRO 124 HG3 -1.00 0.11 -0.15 -0.04 2.03 0.95 2qy6B1 PRO 124 HD2 -0.19 0.32 -0.05 -0.04 3.68 3.72 2qy6B1 PRO 124 HD3 -0.32 0.12 -0.46 -0.04 3.65 2.95 2qy6B1 LEU 125 H 0.42 0.12 0.15 -0.55 8.37 8.51 2qy6B1 LEU 125 HA 0.16 -0.01 0.59 -0.75 4.35 4.34 2qy6B1 LEU 125 HB2 0.07 0.07 0.07 -0.04 1.64 1.81 2qy6B1 LEU 125 HB3 -0.04 0.10 -0.06 -0.04 1.64 1.61 2qy6B1 LEU 125 HG -0.01 -0.05 -0.04 -0.04 1.64 1.50 2qy6B1 LEU 125 HD13 0.03 0.02 -0.08 -0.04 0.93 0.86 2qy6B1 LEU 125 HD23 -0.21 -0.00 -0.17 -0.04 0.89 0.46 2qy6B1 THR 126 H 0.12 0.05 0.19 -0.55 8.28 8.09 2qy6B1 THR 126 HA 0.25 0.25 0.54 -0.75 4.39 4.67 2qy6B1 THR 126 HB 0.11 0.04 0.17 -0.04 4.32 4.60 2qy6B1 THR 126 HG23 0.10 0.06 0.11 -0.04 1.22 1.44 2qy6B1 ARG 127 H 0.23 0.25 0.14 -0.55 8.46 8.53 2qy6B1 ARG 127 HA -0.24 0.15 0.46 -0.75 4.34 3.95 2qy6B1 ARG 127 HB2 0.31 0.16 0.12 -0.04 1.90 2.45 2qy6B1 ARG 127 HB3 0.11 -0.07 0.09 -0.04 1.80 1.89 2qy6B1 ARG 127 HG2 0.05 -0.07 -0.13 -0.04 1.67 1.49 2qy6B1 ARG 127 HG3 0.03 -0.02 0.07 -0.04 1.67 1.71 2qy6B1 ARG 127 HD2 0.28 0.16 0.05 -0.04 3.22 3.67 2qy6B1 ARG 127 HD3 0.16 -0.06 0.01 -0.04 3.22 3.29 2qy6B1 ALA 128 H 0.04 0.10 -0.13 -0.55 8.40 7.86 2qy6B1 ALA 128 HA -0.03 0.13 0.35 -0.75 4.34 4.04 2qy6B1 ALA 128 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 2qy6B1 ASP 129 H 0.02 0.04 -0.18 -0.55 8.40 7.75 2qy6B1 ASP 129 HA 0.10 0.07 0.46 -0.75 4.63 4.49 2qy6B1 ASP 129 HB2 0.06 -0.04 0.13 -0.04 2.71 2.82 2qy6B1 ASP 129 HB3 0.10 -0.01 -0.02 -0.04 2.70 2.73 2qy6B1 LEU 130 H -0.16 0.64 -0.26 -0.55 8.37 8.05 2qy6B1 LEU 130 HA -0.32 -0.06 0.42 -0.75 4.35 3.63 2qy6B1 LEU 130 HB2 -0.62 0.06 0.00 -0.04 1.64 1.05 2qy6B1 LEU 130 HB3 -0.50 0.16 0.11 -0.04 1.64 1.37 2qy6B1 LEU 130 HG -0.79 -0.05 -0.15 -0.04 1.64 0.61 2qy6B1 LEU 130 HD13 -0.39 -0.01 -0.00 -0.04 0.93 0.48 2qy6B1 LEU 130 HD23 -1.18 0.02 -0.12 -0.04 0.89 -0.43 2qy6B1 ALA 131 H -0.18 0.62 -0.14 -0.55 8.40 8.15 2qy6B1 ALA 131 HA -0.12 0.01 0.37 -0.75 4.34 3.84 2qy6B1 ALA 131 HB3 -0.05 0.03 0.07 -0.04 1.41 1.41 2qy6B1 LEU 132 H -0.10 0.49 -0.16 -0.55 8.37 8.05 2qy6B1 LEU 132 HA -0.15 0.04 0.52 -0.75 4.35 4.01 2qy6B1 LEU 132 HB2 -0.13 0.08 0.20 -0.04 1.64 1.76 2qy6B1 LEU 132 HB3 -0.31 -0.02 -0.01 -0.04 1.64 1.25 2qy6B1 LEU 132 HG -0.48 0.00 0.02 -0.04 1.64 1.14 2qy6B1 LEU 132 HD13 -0.18 0.02 -0.03 -0.04 0.93 0.70 2qy6B1 LEU 132 HD23 -0.88 -0.03 -0.05 -0.04 0.89 -0.11 2qy6B1 ALA 133 H -0.01 0.55 -0.08 -0.55 8.40 8.32 2qy6B1 ALA 133 HA 0.26 -0.01 0.34 -0.75 4.34 4.18 2qy6B1 ALA 133 HB3 0.01 0.01 0.13 -0.04 1.41 1.52 2qy6B1 HIS 134 H -0.25 0.59 -0.15 -0.55 8.41 8.06 2qy6B1 HIS 134 HA -0.55 -0.07 0.38 -0.75 4.63 3.63 2qy6B1 HIS 134 HB2 -0.01 0.16 0.00 -0.04 3.26 3.38 2qy6B1 HIS 134 HB3 0.10 -0.09 -0.03 -0.04 3.20 3.14 2qy6B1 HIS 134 HD2 0.47 -0.17 -0.12 -0.04 6.97 7.11 2qy6B1 HIS 134 HE1 0.07 -0.01 -0.06 -0.04 7.75 7.70 2qy6B1 GLN 135 H -0.10 0.47 -0.46 -0.55 8.47 7.84 2qy6B1 GLN 135 HA -0.08 -0.00 0.44 -0.75 4.36 3.96 2qy6B1 GLN 135 HB2 -0.18 0.28 0.17 -0.04 2.15 2.38 2qy6B1 GLN 135 HB3 -0.17 -0.07 0.06 -0.04 2.02 1.80 2qy6B1 GLN 135 HG2 -0.06 -0.07 0.04 -0.04 2.40 2.26 2qy6B1 GLN 135 HG3 -0.09 0.26 0.13 -0.04 2.39 2.66 2qy6B1 GLN 135 HE21 -0.09 -0.05 -0.02 -0.04 6.97 6.77 2qy6B1 GLN 135 HE22 -0.11 0.01 -0.04 -0.04 7.69 7.51 2qy6B1 HIS 136 H -0.37 0.47 -0.33 -0.55 8.41 7.63 2qy6B1 HIS 136 HA -0.21 0.08 0.47 -0.75 4.63 4.23 2qy6B1 HIS 136 HB2 -1.50 0.08 0.09 -0.04 3.26 1.89 2qy6B1 HIS 136 HB3 -0.48 -0.09 0.06 -0.04 3.20 2.65 2qy6B1 HIS 136 HD2 -0.04 0.21 0.18 -0.04 6.97 7.28 2qy6B1 HIS 136 HE1 0.11 -0.04 -0.30 -0.04 7.75 7.47 2qy6B1 TRP 137 H -0.28 0.60 -0.39 -0.55 7.97 7.36 2qy6B1 TRP 137 HA 0.01 0.00 1.02 -0.75 4.62 4.89 2qy6B1 TRP 137 HB2 -0.04 -0.01 0.17 -0.04 3.23 3.31 2qy6B1 TRP 137 HB3 -0.05 0.00 0.07 -0.04 3.23 3.21 2qy6B1 TRP 137 HD1 -0.09 0.00 -0.16 -0.04 7.22 6.92 2qy6B1 TRP 137 HE1 -0.70 0.00 -0.10 -0.04 10.20 9.36 2qy6B1 TRP 137 HE3 -0.08 0.03 -0.02 -0.04 7.59 7.49 2qy6B1 TRP 137 HZ2 -2.24 -0.07 -0.10 -0.04 7.44 4.99 2qy6B1 TRP 137 HZ3 0.21 0.08 -0.16 -0.04 7.13 7.22 2qy6B1 TRP 137 HH2 -0.03 -0.11 -0.13 -0.04 7.19 6.87 2qy6B1 PRO 138 HA 0.06 0.10 0.43 -0.51 4.44 4.52 2qy6B1 PRO 138 HB2 0.04 0.04 -0.04 -0.04 2.28 2.28 2qy6B1 PRO 138 HB3 0.02 0.08 0.11 -0.04 2.02 2.19 2qy6B1 PRO 138 HG2 0.07 -0.04 0.08 -0.04 2.03 2.10 2qy6B1 PRO 138 HG3 0.03 0.10 0.07 -0.04 2.03 2.18 2qy6B1 PRO 138 HD2 0.10 0.22 0.05 -0.04 3.68 4.01 2qy6B1 PRO 138 HD3 0.01 0.39 -0.10 -0.04 3.65 3.90 2qy6B1 GLU 139 H 0.13 0.09 -0.31 -0.55 8.60 7.96 2qy6B1 GLU 139 HA 0.10 0.15 0.43 -0.75 4.29 4.21 2qy6B1 GLU 139 HB2 0.08 0.06 0.09 -0.04 2.09 2.28 2qy6B1 GLU 139 HB3 0.09 -0.03 0.08 -0.04 1.99 2.09 2qy6B1 GLU 139 HG2 0.06 -0.08 -0.13 -0.04 2.34 2.16 2qy6B1 GLU 139 HG3 0.09 0.05 -0.26 -0.04 2.34 2.17 2qy6B1 LEU 140 H 0.20 0.45 -0.31 -0.55 8.37 8.17 2qy6B1 LEU 140 HA 0.51 0.17 0.76 -0.75 4.35 5.04 2qy6B1 LEU 140 HB2 0.23 0.14 0.05 -0.04 1.64 2.02 2qy6B1 LEU 140 HB3 0.11 -0.09 0.07 -0.04 1.64 1.69 2qy6B1 LEU 140 HG -0.01 -0.07 -0.10 -0.04 1.64 1.42 2qy6B1 LEU 140 HD13 -0.36 -0.02 -0.07 -0.04 0.93 0.43 2qy6B1 LEU 140 HD23 -0.28 0.04 -0.14 -0.04 0.89 0.47 2qy6B1 ALA 141 H 0.12 0.37 -0.22 -0.55 8.40 8.12 2qy6B1 ALA 141 HA 0.07 -0.04 0.32 -0.75 4.34 3.92 2qy6B1 ALA 141 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2qy6B1 PRO 142 HA -0.29 0.07 0.51 -0.51 4.44 4.22 2qy6B1 PRO 142 HB2 -1.55 0.02 -0.02 -0.04 2.28 0.69 2qy6B1 PRO 142 HB3 -0.66 0.05 0.04 -0.04 2.02 1.41 2qy6B1 PRO 142 HG2 -0.49 0.09 0.01 -0.04 2.03 1.60 2qy6B1 PRO 142 HG3 -0.29 0.03 0.02 -0.04 2.03 1.75 2qy6B1 PRO 142 HD2 -0.09 0.11 -0.34 -0.04 3.68 3.32 2qy6B1 PRO 142 HD3 -0.09 0.15 -0.03 -0.04 3.65 3.64 2qy6B1 TRP 143 H -0.14 0.28 -0.11 -0.55 7.97 7.46 2qy6B1 TRP 143 HA -0.72 0.13 0.68 -0.75 4.62 3.95 2qy6B1 TRP 143 HB2 -0.36 0.04 0.13 -0.04 3.23 2.99 2qy6B1 TRP 143 HB3 -0.72 -0.03 0.01 -0.04 3.23 2.44 2qy6B1 TRP 143 HD1 -3.77 0.01 -0.07 -0.04 7.22 3.35 2qy6B1 TRP 143 HE1 -0.71 0.06 -0.09 -0.04 10.20 9.41 2qy6B1 TRP 143 HE3 -0.22 -0.02 0.14 -0.04 7.59 7.45 2qy6B1 TRP 143 HZ2 -0.19 0.04 -0.00 -0.04 7.44 7.24 2qy6B1 TRP 143 HZ3 -0.13 0.31 0.16 -0.04 7.13 7.43 2qy6B1 TRP 143 HH2 -0.12 0.01 0.02 -0.04 7.19 7.06 2qy6B1 ALA 144 H 0.11 0.71 0.01 -0.55 8.40 8.68 2qy6B1 ALA 144 HA 0.06 -0.02 0.34 -0.75 4.34 3.96 2qy6B1 ALA 144 HB3 0.02 -0.00 -0.05 -0.04 1.41 1.34 2qy6B1 GLU 145 H 0.03 0.67 -0.19 -0.55 8.60 8.56 2qy6B1 GLU 145 HA 0.11 0.00 0.37 -0.75 4.29 4.02 2qy6B1 GLU 145 HB2 -0.01 0.13 0.09 -0.04 2.09 2.26 2qy6B1 GLU 145 HB3 0.03 -0.02 0.00 -0.04 1.99 1.96 2qy6B1 GLU 145 HG2 0.03 -0.04 0.01 -0.04 2.34 2.30 2qy6B1 GLU 145 HG3 0.03 -0.02 0.01 -0.04 2.34 2.33 2qy6B1 GLN 146 H 0.13 0.29 -0.50 -0.55 8.47 7.84 2qy6B1 GLN 146 HA 0.17 0.07 0.43 -0.75 4.36 4.27 2qy6B1 GLN 146 HB2 0.42 0.15 0.15 -0.04 2.15 2.83 2qy6B1 GLN 146 HB3 0.41 -0.02 0.00 -0.04 2.02 2.37 2qy6B1 GLN 146 HG2 0.11 -0.04 0.02 -0.04 2.40 2.45 2qy6B1 GLN 146 HG3 0.01 0.16 0.09 -0.04 2.39 2.61 2qy6B1 GLN 146 HE21 -0.12 -0.07 -0.02 -0.04 6.97 6.73 2qy6B1 GLN 146 HE22 -0.34 0.33 0.05 -0.04 7.69 7.70 2qy6B1 LEU 147 H 0.41 0.39 -0.07 -0.55 8.37 8.55 2qy6B1 LEU 147 HA 0.37 0.08 0.45 -0.75 4.35 4.49 2qy6B1 LEU 147 HB2 0.61 -0.01 0.02 -0.04 1.64 2.22 2qy6B1 LEU 147 HB3 0.40 0.07 0.10 -0.04 1.64 2.17 2qy6B1 LEU 147 HG 0.50 0.03 -0.32 -0.04 1.64 1.80 2qy6B1 LEU 147 HD13 0.44 -0.00 -0.08 -0.04 0.93 1.25 2qy6B1 LEU 147 HD23 0.60 -0.03 -0.09 -0.04 0.89 1.34 2qy6B1 GLN 148 H 0.27 0.52 -0.11 -0.55 8.47 8.61 2qy6B1 GLN 148 HA 0.20 -0.02 0.41 -0.75 4.36 4.19 2qy6B1 GLN 148 HB2 0.14 0.10 0.09 -0.04 2.15 2.45 2qy6B1 GLN 148 HB3 0.10 -0.05 -0.04 -0.04 2.02 1.99 2qy6B1 GLN 148 HG2 0.03 -0.08 -0.05 -0.04 2.40 2.25 2qy6B1 GLN 148 HG3 0.29 0.15 0.04 -0.04 2.39 2.82 2qy6B1 GLN 148 HE21 0.19 -0.01 -0.13 -0.04 6.97 6.98 2qy6B1 GLN 148 HE22 0.74 -0.01 -0.15 -0.04 7.69 8.22 2qy6B1 ALA 149 H 0.17 0.45 -0.31 -0.55 8.40 8.17 2qy6B1 ALA 149 HA 0.11 -0.04 0.32 -0.75 4.34 3.97 2qy6B1 ALA 149 HB3 0.11 0.04 0.12 -0.04 1.41 1.63 2qy6B1 GLN 150 H 0.21 0.32 -0.52 -0.55 8.47 7.93 2qy6B1 GLN 150 HA 0.08 0.15 0.78 -0.75 4.36 4.62 2qy6B1 GLN 150 HB2 0.13 0.07 0.07 -0.04 2.15 2.37 2qy6B1 GLN 150 HB3 0.03 -0.07 0.17 -0.04 2.02 2.11 2qy6B1 GLN 150 HG2 0.06 0.00 -0.09 -0.04 2.40 2.33 2qy6B1 GLN 150 HG3 0.11 0.06 -0.05 -0.04 2.39 2.46 2qy6B1 GLN 150 HE21 0.04 0.41 0.02 -0.04 6.97 7.40 2qy6B1 GLN 150 HE22 0.10 -0.04 -0.01 -0.04 7.69 7.69 2qy6B1 TRP 151 H 0.34 0.40 -0.27 -0.55 7.97 7.89 2qy6B1 TRP 151 HA 0.02 0.04 0.30 -0.75 4.62 4.22 2qy6B1 TRP 151 HB2 0.11 -0.01 0.10 -0.04 3.23 3.39 2qy6B1 TRP 151 HB3 0.07 -0.05 0.13 -0.04 3.23 3.34 2qy6B1 TRP 151 HD1 0.07 -0.18 -0.13 -0.04 7.22 6.95 2qy6B1 TRP 151 HE1 0.09 0.35 -0.08 -0.04 10.20 10.52 2qy6B1 TRP 151 HE3 0.10 0.09 -0.13 -0.04 7.59 7.61 2qy6B1 TRP 151 HZ2 0.17 -0.16 -0.03 -0.04 7.44 7.38 2qy6B1 TRP 151 HZ3 -0.07 -0.07 -0.13 -0.04 7.13 6.81 2qy6B1 TRP 151 HH2 0.23 -0.11 -0.11 -0.04 7.19 7.16 2qy6B1 PRO 152 HA -0.27 0.07 0.39 -0.51 4.44 4.12 2qy6B1 PRO 152 HB2 -1.07 0.16 0.01 -0.04 2.28 1.33 2qy6B1 PRO 152 HB3 -0.58 0.01 0.10 -0.04 2.02 1.50 2qy6B1 PRO 152 HG2 -1.33 -0.02 0.01 -0.04 2.03 0.65 2qy6B1 PRO 152 HG3 -0.81 0.03 0.07 -0.04 2.03 1.27 2qy6B1 PRO 152 HD2 -2.02 -0.03 0.12 -0.04 3.68 1.71 2qy6B1 PRO 152 HD3 -0.53 0.21 0.21 -0.04 3.65 3.50 2qy6B1 MET 153 H -0.18 0.09 0.16 -0.55 8.47 7.99 2qy6B1 MET 153 HA 0.00 0.07 0.54 -0.75 4.52 4.38 2qy6B1 MET 153 HB2 -0.03 -0.01 0.15 -0.04 2.15 2.21 2qy6B1 MET 153 HB3 0.01 0.02 -0.07 -0.04 2.03 1.94 2qy6B1 MET 153 HG2 0.02 -0.02 0.02 -0.04 2.63 2.61 2qy6B1 MET 153 HG3 0.05 0.02 0.02 -0.04 2.56 2.61 2qy6B1 MET 153 HE3 0.06 -0.02 0.02 -0.04 2.10 2.12 2qy6B1 PRO 154 HA 0.13 0.15 0.26 -0.51 4.44 4.47 2qy6B1 PRO 154 HB2 -0.02 0.02 0.04 -0.04 2.28 2.29 2qy6B1 PRO 154 HB3 -0.10 0.00 -0.03 -0.04 2.02 1.86 2qy6B1 PRO 154 HG2 0.29 0.07 0.07 -0.04 2.03 2.41 2qy6B1 PRO 154 HG3 0.12 -0.04 0.05 -0.04 2.03 2.11 2qy6B1 PRO 154 HD2 0.11 0.07 0.10 -0.04 3.68 3.91 2qy6B1 PRO 154 HD3 0.09 0.08 0.17 -0.04 3.65 3.96 2qy6B1 LEU 155 H 0.21 0.54 0.13 -0.55 8.37 8.71 2qy6B1 LEU 155 HA 0.22 0.23 0.85 -0.75 4.35 4.89 2qy6B1 LEU 155 HB2 0.20 -0.02 0.00 -0.04 1.64 1.78 2qy6B1 LEU 155 HB3 0.13 0.07 -0.01 -0.04 1.64 1.78 2qy6B1 LEU 155 HG 0.11 -0.09 -0.30 -0.04 1.64 1.32 2qy6B1 LEU 155 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 2qy6B1 LEU 155 HD23 0.16 0.03 0.04 -0.04 0.89 1.08 2qy6B1 PRO 156 HA 0.22 0.16 0.47 -0.51 4.44 4.78 2qy6B1 PRO 156 HB2 -0.01 -0.02 0.00 -0.04 2.28 2.21 2qy6B1 PRO 156 HB3 0.09 -0.03 0.12 -0.04 2.02 2.16 2qy6B1 PRO 156 HG2 -0.03 -0.04 0.05 -0.04 2.03 1.97 2qy6B1 PRO 156 HG3 0.15 0.05 0.05 -0.04 2.03 2.24 2qy6B1 PRO 156 HD2 0.09 0.06 0.12 -0.04 3.68 3.92 2qy6B1 PRO 156 HD3 0.23 0.24 0.12 -0.04 3.65 4.20 2qy6B1 GLY 157 H 0.13 0.52 0.38 -0.55 8.43 8.92 2qy6B1 GLY 157 HA2 0.05 -0.04 0.29 -0.51 4.01 3.80 2qy6B1 GLY 157 HA3 -0.23 0.13 0.67 -0.51 4.01 4.07 2qy6B1 CYS 158 H -0.75 0.15 0.16 -0.55 8.50 7.52 2qy6B1 CYS 158 HA -1.42 0.10 0.31 -0.75 4.58 2.82 2qy6B1 CYS 158 HB2 -2.53 -0.03 -0.01 -0.04 2.97 0.36 2qy6B1 CYS 158 HB3 -0.91 0.00 0.11 -0.04 2.97 2.14 2qy6B1 HIS 159 H -0.69 0.57 0.24 -0.55 8.41 7.99 2qy6B1 HIS 159 HA -0.41 0.14 0.97 -0.75 4.63 4.57 2qy6B1 HIS 159 HB2 -0.71 -0.02 0.24 -0.04 3.26 2.74 2qy6B1 HIS 159 HB3 -0.46 0.01 0.06 -0.04 3.20 2.77 2qy6B1 HIS 159 HD2 -1.12 0.04 0.09 -0.04 6.97 5.93 2qy6B1 HIS 159 HE1 -0.15 -0.08 -0.08 -0.04 7.75 7.40 2qy6B1 ARG 160 H -0.25 0.19 0.11 -0.55 8.46 7.96 2qy6B1 ARG 160 HA -0.24 0.23 0.95 -0.75 4.34 4.53 2qy6B1 ARG 160 HB2 -0.20 -0.04 -0.06 -0.04 1.90 1.56 2qy6B1 ARG 160 HB3 -0.17 -0.02 0.12 -0.04 1.80 1.69 2qy6B1 ARG 160 HG2 -0.12 -0.03 -0.28 -0.04 1.67 1.20 2qy6B1 ARG 160 HG3 -0.15 0.05 -0.21 -0.04 1.67 1.32 2qy6B1 ARG 160 HD2 -0.09 -0.02 -0.06 -0.04 3.22 3.01 2qy6B1 ARG 160 HD3 -0.05 0.01 -0.10 -0.04 3.22 3.04 2qy6B1 LEU 161 H -0.22 0.79 0.41 -0.55 8.37 8.81 2qy6B1 LEU 161 HA -0.10 0.14 0.94 -0.75 4.35 4.58 2qy6B1 LEU 161 HB2 -0.17 -0.06 0.21 -0.04 1.64 1.57 2qy6B1 LEU 161 HB3 -0.06 0.01 -0.05 -0.04 1.64 1.49 2qy6B1 LEU 161 HG -0.07 0.11 0.02 -0.04 1.64 1.66 2qy6B1 LEU 161 HD13 -0.25 -0.04 -0.25 -0.04 0.93 0.36 2qy6B1 LEU 161 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.76 2qy6B1 LEU 162 H -0.06 0.20 0.11 -0.55 8.37 8.07 2qy6B1 LEU 162 HA -0.10 0.16 0.92 -0.75 4.35 4.58 2qy6B1 LEU 162 HB2 -0.03 -0.04 0.17 -0.04 1.64 1.69 2qy6B1 LEU 162 HB3 -0.03 0.10 0.01 -0.04 1.64 1.69 2qy6B1 LEU 162 HG -0.07 -0.06 -0.19 -0.04 1.64 1.27 2qy6B1 LEU 162 HD13 -0.03 -0.01 -0.01 -0.04 0.93 0.84 2qy6B1 LEU 162 HD23 -0.06 0.02 -0.04 -0.04 0.89 0.77 2qy6B1 LEU 163 H -0.11 0.75 0.31 -0.55 8.37 8.77 2qy6B1 LEU 163 HA 0.08 0.11 0.90 -0.75 4.35 4.69 2qy6B1 LEU 163 HB2 -0.43 0.00 -0.01 -0.04 1.64 1.16 2qy6B1 LEU 163 HB3 0.15 -0.07 0.02 -0.04 1.64 1.70 2qy6B1 LEU 163 HG -0.07 -0.08 -0.67 -0.04 1.64 0.77 2qy6B1 LEU 163 HD13 -0.32 -0.01 -0.15 -0.04 0.93 0.41 2qy6B1 LEU 163 HD23 0.20 -0.00 -0.21 -0.04 0.89 0.84 2qy6B1 ASP 164 H 0.19 0.06 0.06 -0.55 8.40 8.17 2qy6B1 ASP 164 HA 0.17 0.02 0.26 -0.75 4.63 4.33 2qy6B1 ASP 164 HB2 0.46 -0.10 -0.31 -0.04 2.71 2.72 2qy6B1 ASP 164 HB3 0.20 0.11 0.11 -0.04 2.70 3.08 2qy6B1 ARG 167 HA 0.12 0.03 0.35 -0.75 4.34 4.09 2qy6B1 ARG 167 HB2 0.17 -0.14 0.28 -0.04 1.90 2.17 2qy6B1 ARG 167 HB3 0.28 0.03 0.07 -0.04 1.80 2.14 2qy6B1 ARG 167 HG2 0.10 0.00 0.04 -0.04 1.67 1.77 2qy6B1 ARG 167 HG3 0.13 -0.11 0.08 -0.04 1.67 1.73 2qy6B1 ARG 167 HD2 0.14 -0.01 0.08 -0.04 3.22 3.39 2qy6B1 ARG 167 HD3 0.14 0.18 0.13 -0.04 3.22 3.64 2qy6B1 VAL 168 H -0.00 0.45 0.01 -0.55 8.24 8.15 2qy6B1 VAL 168 HA -0.20 0.25 1.11 -0.75 4.13 4.54 2qy6B1 VAL 168 HB -0.45 -0.04 0.02 -0.04 2.12 1.61 2qy6B1 VAL 168 HG13 -0.70 -0.04 -0.18 -0.04 0.97 0.00 2qy6B1 VAL 168 HG23 -0.11 -0.02 -0.15 -0.04 0.95 0.63 2qy6B1 THR 169 H -0.23 0.71 0.35 -0.55 8.28 8.55 2qy6B1 THR 169 HA -0.24 0.26 1.14 -0.75 4.39 4.81 2qy6B1 THR 169 HB -0.55 -0.04 0.14 -0.04 4.32 3.83 2qy6B1 THR 169 HG23 -0.28 -0.01 -0.19 -0.04 1.22 0.70 2qy6B1 LEU 170 H -0.27 0.68 0.29 -0.55 8.37 8.53 2qy6B1 LEU 170 HA -0.22 0.29 1.05 -0.75 4.35 4.72 2qy6B1 LEU 170 HB2 -0.71 -0.04 -0.04 -0.04 1.64 0.82 2qy6B1 LEU 170 HB3 -0.36 0.04 0.19 -0.04 1.64 1.47 2qy6B1 LEU 170 HG -0.38 -0.01 -0.30 -0.04 1.64 0.90 2qy6B1 LEU 170 HD13 -0.36 0.02 -0.16 -0.04 0.93 0.39 2qy6B1 LEU 170 HD23 -0.73 -0.02 -0.09 -0.04 0.89 0.01 2qy6B1 ASP 171 H -0.13 0.67 0.30 -0.55 8.40 8.70 2qy6B1 ASP 171 HA -0.26 0.24 0.95 -0.75 4.63 4.80 2qy6B1 ASP 171 HB2 0.09 -0.01 0.23 -0.04 2.71 2.98 2qy6B1 ASP 171 HB3 -0.15 -0.03 -0.05 -0.04 2.70 2.42 2qy6B1 LEU 172 H -0.38 0.74 0.21 -0.55 8.37 8.40 2qy6B1 LEU 172 HA -0.22 0.03 0.77 -0.75 4.35 4.19 2qy6B1 LEU 172 HB2 -0.49 -0.02 -0.01 -0.04 1.64 1.08 2qy6B1 LEU 172 HB3 -0.59 0.09 0.24 -0.04 1.64 1.34 2qy6B1 LEU 172 HG -0.69 0.03 -0.22 -0.04 1.64 0.71 2qy6B1 LEU 172 HD13 -0.33 -0.02 -0.21 -0.04 0.93 0.32 2qy6B1 LEU 172 HD23 -0.71 0.00 -0.08 -0.04 0.89 0.06 2qy6B1 TRP 173 H -0.01 0.90 0.33 -0.55 7.97 8.64 2qy6B1 TRP 173 HA -0.24 0.29 0.81 -0.75 4.62 4.73 2qy6B1 TRP 173 HB2 -0.80 0.02 0.21 -0.04 3.23 2.62 2qy6B1 TRP 173 HB3 -0.09 -0.05 -0.16 -0.04 3.23 2.89 2qy6B1 TRP 173 HD1 -0.61 0.20 -0.06 -0.04 7.22 6.71 2qy6B1 TRP 173 HE1 -0.21 0.02 -0.12 -0.04 10.20 9.85 2qy6B1 TRP 173 HE3 -0.01 -0.00 -0.17 -0.04 7.59 7.36 2qy6B1 TRP 173 HZ2 -0.07 0.04 -0.12 -0.04 7.44 7.25 2qy6B1 TRP 173 HZ3 -0.03 -0.01 -0.05 -0.04 7.13 7.01 2qy6B1 TRP 173 HH2 -0.04 0.04 -0.07 -0.04 7.19 7.08 2qy6B1 PHE 174 H 0.12 0.66 0.33 -0.55 8.34 8.90 2qy6B1 PHE 174 HA 0.14 0.22 0.94 -0.75 4.62 5.17 2qy6B1 PHE 174 HB2 0.14 0.21 0.18 -0.04 3.15 3.64 2qy6B1 PHE 174 HB3 0.08 -0.03 -0.14 -0.04 3.06 2.93 2qy6B1 PHE 174 HD2 -0.03 0.06 -0.16 -0.04 7.28 7.11 2qy6B1 PHE 174 HE2 -0.39 -0.01 -0.29 -0.04 7.38 6.65 2qy6B1 PHE 174 HZ -1.08 0.02 -0.12 -0.04 7.32 6.10 2qy6B1 GLY 175 H 0.26 0.64 0.32 -0.55 8.43 9.10 2qy6B1 GLY 175 HA2 0.13 0.10 0.35 -0.51 4.01 4.08 2qy6B1 GLY 175 HA3 0.21 0.13 0.60 -0.51 4.01 4.44 2qy6B1 ASP 176 H 0.10 0.21 0.13 -0.55 8.40 8.29 2qy6B1 ASP 176 HA 0.10 0.07 0.63 -0.75 4.63 4.67 2qy6B1 ASP 176 HB2 0.05 0.14 0.14 -0.04 2.71 3.00 2qy6B1 ASP 176 HB3 0.04 0.00 0.20 -0.04 2.70 2.90 2qy6B1 ILE 177 H 0.03 0.23 0.18 -0.55 8.25 8.14 2qy6B1 ILE 177 HA -0.35 0.09 0.33 -0.75 4.18 3.50 2qy6B1 ILE 177 HB -0.24 0.12 0.16 -0.04 1.89 1.89 2qy6B1 ILE 177 HG12 -0.57 -0.02 -0.13 -0.04 1.49 0.73 2qy6B1 ILE 177 HG13 -1.77 0.00 0.03 -0.04 1.21 -0.57 2qy6B1 ILE 177 HG23 -0.18 0.00 0.05 -0.04 0.93 0.76 2qy6B1 ILE 177 HD13 -0.33 0.04 0.03 -0.04 0.88 0.59 2qy6B1 ASN 178 H -0.11 0.08 -0.15 -0.55 8.53 7.81 2qy6B1 ASN 178 HA -0.17 0.10 0.37 -0.75 4.76 4.31 2qy6B1 ASN 178 HB2 -0.06 -0.04 0.06 -0.04 2.88 2.80 2qy6B1 ASN 178 HB3 -0.08 0.04 -0.01 -0.04 2.79 2.70 2qy6B1 ASN 178 HD21 -0.13 0.22 0.16 -0.04 7.03 7.23 2qy6B1 ASN 178 HD22 -0.07 -0.09 0.07 -0.04 7.74 7.61 2qy6B1 GLU 179 H -0.05 0.09 -0.36 -0.55 8.60 7.73 2qy6B1 GLU 179 HA -0.04 0.13 0.63 -0.75 4.29 4.26 2qy6B1 GLU 179 HB2 0.01 0.08 0.13 -0.04 2.09 2.27 2qy6B1 GLU 179 HB3 0.00 0.02 0.02 -0.04 1.99 1.99 2qy6B1 GLU 179 HG2 0.01 -0.09 0.02 -0.04 2.34 2.23 2qy6B1 GLU 179 HG3 0.01 0.03 0.03 -0.04 2.34 2.37 2qy6B1 LEU 180 H -0.06 0.42 0.02 -0.55 8.37 8.21 2qy6B1 LEU 180 HA -0.04 0.10 0.34 -0.75 4.35 4.00 2qy6B1 LEU 180 HB2 0.07 -0.01 -0.10 -0.04 1.64 1.56 2qy6B1 LEU 180 HB3 -0.13 -0.00 -0.10 -0.04 1.64 1.37 2qy6B1 LEU 180 HG 0.11 0.02 -0.08 -0.04 1.64 1.65 2qy6B1 LEU 180 HD13 0.42 0.01 -0.37 -0.04 0.93 0.95 2qy6B1 LEU 180 HD23 0.19 0.01 -0.08 -0.04 0.89 0.96 2qy6B1 ILE 181 H -0.25 0.57 -0.12 -0.55 8.25 7.90 2qy6B1 ILE 181 HA -0.26 0.00 0.16 -0.75 4.18 3.33 2qy6B1 ILE 181 HB -0.41 0.01 0.06 -0.04 1.89 1.51 2qy6B1 ILE 181 HG12 -0.12 -0.00 -0.09 -0.04 1.49 1.24 2qy6B1 ILE 181 HG13 -0.08 0.03 0.08 -0.04 1.21 1.20 2qy6B1 ILE 181 HG23 -0.18 0.02 -0.13 -0.04 0.93 0.60 2qy6B1 ILE 181 HD13 -0.08 -0.01 -0.09 -0.04 0.88 0.66 2qy6B1 SER 182 H -0.11 0.17 -0.61 -0.55 8.46 7.36 2qy6B1 SER 182 HA -0.07 0.14 0.40 -0.75 4.49 4.21 2qy6B1 SER 182 HB2 -0.04 -0.04 0.02 -0.04 3.95 3.85 2qy6B1 SER 182 HB3 -0.06 -0.02 0.01 -0.04 3.93 3.82 2qy6B1 GLN 183 H -0.13 0.63 -0.14 -0.55 8.47 8.29 2qy6B1 GLN 183 HA -0.01 -0.01 0.44 -0.75 4.36 4.04 2qy6B1 GLN 183 HB2 -0.40 -0.01 -0.15 -0.04 2.15 1.55 2qy6B1 GLN 183 HB3 0.12 -0.07 0.03 -0.04 2.02 2.05 2qy6B1 GLN 183 HG2 -0.10 0.12 0.18 -0.04 2.40 2.56 2qy6B1 GLN 183 HG3 -0.24 -0.10 0.05 -0.04 2.39 2.06 2qy6B1 GLN 183 HE21 0.07 -0.03 -0.02 -0.04 6.97 6.94 2qy6B1 GLN 183 HE22 0.02 0.06 -0.01 -0.04 7.69 7.72 2qy6B1 LEU 184 H -0.14 0.31 -0.42 -0.55 8.37 7.57 2qy6B1 LEU 184 HA -0.02 -0.01 0.63 -0.75 4.35 4.19 2qy6B1 LEU 184 HB2 -0.05 0.21 0.17 -0.04 1.64 1.93 2qy6B1 LEU 184 HB3 -0.01 0.03 0.06 -0.04 1.64 1.68 2qy6B1 LEU 184 HG -0.02 -0.00 -0.04 -0.04 1.64 1.54 2qy6B1 LEU 184 HD13 -0.35 -0.04 -0.18 -0.04 0.93 0.31 2qy6B1 LEU 184 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2qy6B1 ASP 185 H -0.01 0.17 -0.10 -0.55 8.40 7.92 2qy6B1 ASP 185 HA -0.02 0.24 0.18 -0.75 4.63 4.29 2qy6B1 ASP 185 HB2 -0.01 -0.12 0.19 -0.04 2.71 2.73 2qy6B1 ASP 185 HB3 -0.00 0.16 0.07 -0.04 2.70 2.88 2qy6B1 ASP 186 H -0.01 0.14 0.14 -0.55 8.40 8.12 2qy6B1 ASP 186 HA -0.01 0.16 0.33 -0.75 4.63 4.35 2qy6B1 ASP 186 HB2 -0.01 -0.03 0.10 -0.04 2.71 2.72 2qy6B1 ASP 186 HB3 -0.01 0.06 0.10 -0.04 2.70 2.81 2qy6B1 SER 187 H -0.01 -0.02 -0.45 -0.55 8.46 7.43 2qy6B1 SER 187 HA -0.02 0.14 0.44 -0.75 4.49 4.30 2qy6B1 SER 187 HB2 -0.02 0.05 0.01 -0.04 3.95 3.96 2qy6B1 SER 187 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.87 2qy6B1 LEU 188 H -0.02 0.24 -0.34 -0.55 8.37 7.70 2qy6B1 LEU 188 HA -0.05 0.16 0.62 -0.75 4.35 4.33 2qy6B1 LEU 188 HB2 -0.02 0.10 -0.13 -0.04 1.64 1.55 2qy6B1 LEU 188 HB3 -0.04 -0.02 0.04 -0.04 1.64 1.57 2qy6B1 LEU 188 HG -0.06 0.06 -0.10 -0.04 1.64 1.49 2qy6B1 LEU 188 HD13 -0.01 -0.06 -0.07 -0.04 0.93 0.74 2qy6B1 LEU 188 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 2qy6B1 ASN 189 H -0.02 0.09 -0.54 -0.55 8.53 7.52 2qy6B1 ASN 189 HA 0.00 0.03 0.45 -0.75 4.76 4.49 2qy6B1 ASN 189 HB2 -0.02 0.09 0.08 -0.04 2.88 2.99 2qy6B1 ASN 189 HB3 -0.01 0.06 0.01 -0.04 2.79 2.81 2qy6B1 ASN 189 HD21 -0.01 -0.12 0.01 -0.04 7.03 6.87 2qy6B1 ASN 189 HD22 -0.01 0.00 0.04 -0.04 7.74 7.73 2qy6B1 GLN 190 H 0.01 0.41 0.23 -0.55 8.47 8.57 2qy6B1 GLN 190 HA -0.00 0.20 -0.46 -0.75 4.36 3.35 2qy6B1 GLN 190 HB2 -0.02 0.06 -0.06 -0.04 2.15 2.08 2qy6B1 GLN 190 HB3 -0.02 -0.10 0.24 -0.04 2.02 2.10 2qy6B1 GLN 190 HG2 -0.02 0.03 0.09 -0.04 2.40 2.46 2qy6B1 GLN 190 HG3 -0.02 0.15 0.01 -0.04 2.39 2.49 2qy6B1 GLN 190 HE21 -0.02 -0.10 -0.02 -0.04 6.97 6.79 2qy6B1 GLN 190 HE22 -0.02 0.08 -0.01 -0.04 7.69 7.70 2qy6B1 LYS 191 H -0.04 0.38 -0.14 -0.55 8.42 8.06 2qy6B1 LYS 191 HA -0.12 0.18 0.90 -0.75 4.32 4.53 2qy6B1 LYS 191 HB2 -0.09 0.13 0.03 -0.04 1.87 1.90 2qy6B1 LYS 191 HB3 -0.13 -0.15 0.07 -0.04 1.79 1.54 2qy6B1 LYS 191 HG2 -0.06 0.29 -0.42 -0.04 1.46 1.23 2qy6B1 LYS 191 HG3 -0.08 -0.09 -0.03 -0.04 1.46 1.22 2qy6B1 LYS 191 HD2 -0.10 -0.13 -0.01 -0.04 1.69 1.41 2qy6B1 LYS 191 HD3 -0.11 0.11 -0.03 -0.04 1.68 1.61 2qy6B1 LYS 191 HE2 -0.05 0.12 -0.06 -0.04 2.99 2.96 2qy6B1 LYS 191 HE3 -0.05 -0.13 -0.02 -0.04 2.99 2.75 2qy6B1 VAL 192 H -0.06 0.63 0.18 -0.55 8.24 8.44 2qy6B1 VAL 192 HA -0.29 0.04 0.46 -0.75 4.13 3.59 2qy6B1 VAL 192 HB -0.08 0.04 -0.15 -0.04 2.12 1.89 2qy6B1 VAL 192 HG13 -0.96 -0.06 -0.26 -0.04 0.97 -0.35 2qy6B1 VAL 192 HG23 -0.29 0.00 -0.11 -0.04 0.95 0.51 2qy6B1 ASP 193 H -0.43 0.39 0.42 -0.55 8.40 8.23 2qy6B1 ASP 193 HA -0.17 0.12 0.72 -0.75 4.63 4.55 2qy6B1 ASP 193 HB2 -1.56 0.02 0.22 -0.04 2.71 1.34 2qy6B1 ASP 193 HB3 -0.76 0.00 0.11 -0.04 2.70 2.01 2qy6B1 ALA 194 H -0.29 0.34 0.30 -0.55 8.40 8.21 2qy6B1 ALA 194 HA 0.11 0.31 0.79 -0.75 4.34 4.80 2qy6B1 ALA 194 HB3 0.25 -0.01 -0.01 -0.04 1.41 1.60 2qy6B1 TRP 195 H 0.30 0.69 0.36 -0.55 7.97 8.77 2qy6B1 TRP 195 HA -0.03 0.26 1.04 -0.75 4.62 5.13 2qy6B1 TRP 195 HB2 -0.02 0.08 0.22 -0.04 3.23 3.47 2qy6B1 TRP 195 HB3 0.00 -0.13 -0.04 -0.04 3.23 3.02 2qy6B1 TRP 195 HD1 0.14 0.11 -0.17 -0.04 7.22 7.25 2qy6B1 TRP 195 HE1 0.06 0.13 -0.10 -0.04 10.20 10.26 2qy6B1 TRP 195 HE3 -0.02 -0.01 -0.23 -0.04 7.59 7.29 2qy6B1 TRP 195 HZ2 -0.03 0.09 -0.09 -0.04 7.44 7.37 2qy6B1 TRP 195 HZ3 -0.03 -0.06 -0.34 -0.04 7.13 6.65 2qy6B1 TRP 195 HH2 -0.07 -0.00 -0.13 -0.04 7.19 6.95 2qy6B1 PHE 196 H 0.14 0.75 0.33 -0.55 8.34 9.00 2qy6B1 PHE 196 HA 0.34 0.20 0.88 -0.75 4.62 5.28 2qy6B1 PHE 196 HB2 -0.07 -0.07 0.25 -0.04 3.15 3.22 2qy6B1 PHE 196 HB3 -0.57 -0.09 0.04 -0.04 3.06 2.39 2qy6B1 PHE 196 HD2 0.11 -0.02 -0.24 -0.04 7.28 7.09 2qy6B1 PHE 196 HE2 0.20 0.10 -0.19 -0.04 7.38 7.45 2qy6B1 PHE 196 HZ 0.18 0.01 -0.18 -0.04 7.32 7.29 2qy6B1 LEU 197 H 0.41 0.69 0.08 -0.55 8.37 9.00 2qy6B1 LEU 197 HA 0.10 -0.00 0.68 -0.75 4.35 4.38 2qy6B1 LEU 197 HB2 0.03 0.05 0.00 -0.04 1.64 1.68 2qy6B1 LEU 197 HB3 0.13 0.07 0.15 -0.04 1.64 1.96 2qy6B1 LEU 197 HG 0.11 -0.11 -0.09 -0.04 1.64 1.51 2qy6B1 LEU 197 HD13 -0.38 0.01 -0.07 -0.04 0.93 0.45 2qy6B1 LEU 197 HD23 0.02 0.01 -0.11 -0.04 0.89 0.77 2qy6B1 ASP 198 H 0.10 0.17 0.32 -0.55 8.40 8.44 2qy6B1 ASP 198 HA 0.61 0.13 0.87 -0.75 4.63 5.48 2qy6B1 ASP 198 HB2 -0.35 0.00 -0.26 -0.04 2.71 2.06 2qy6B1 ASP 198 HB3 0.02 0.01 0.02 -0.04 2.70 2.70 2qy6B1 GLY 199 H 0.40 0.37 0.22 -0.55 8.43 8.88 2qy6B1 GLY 199 HA2 0.02 0.01 0.21 -0.51 4.01 3.74 2qy6B1 GLY 199 HA3 0.11 0.15 0.68 -0.51 4.01 4.44 2qy6B1 PHE 200 H 0.17 0.11 0.11 -0.55 8.34 8.18 2qy6B1 PHE 200 HA 0.05 0.12 0.75 -0.75 4.62 4.79 2qy6B1 PHE 200 HB2 -0.31 0.02 0.02 -0.04 3.15 2.84 2qy6B1 PHE 200 HB3 -0.06 0.03 -0.00 -0.04 3.06 2.99 2qy6B1 PHE 200 HD2 -0.27 0.01 -0.01 -0.04 7.28 6.96 2qy6B1 PHE 200 HE2 -0.18 0.08 -0.15 -0.04 7.38 7.08 2qy6B1 PHE 200 HZ -1.43 -0.05 -0.04 -0.04 7.32 5.75 2qy6B1 ALA 201 H 0.28 0.11 0.13 -0.55 8.40 8.37 2qy6B1 ALA 201 HA 0.48 0.13 0.25 -0.75 4.34 4.44 2qy6B1 ALA 201 HB3 0.17 0.02 0.13 -0.04 1.41 1.69 2qy6B1 PRO 202 HA -0.33 0.18 0.39 -0.51 4.44 4.17 2qy6B1 PRO 202 HB2 -0.20 -0.01 -0.01 -0.04 2.28 2.01 2qy6B1 PRO 202 HB3 -0.22 0.10 0.06 -0.04 2.02 1.93 2qy6B1 PRO 202 HG2 -0.94 -0.05 0.07 -0.04 2.03 1.07 2qy6B1 PRO 202 HG3 -2.67 0.12 0.05 -0.04 2.03 -0.52 2qy6B1 PRO 202 HD2 -0.40 0.04 0.20 -0.04 3.68 3.48 2qy6B1 PRO 202 HD3 -1.04 0.17 0.11 -0.04 3.65 2.86 2qy6B1 ALA 203 H -0.02 0.04 -0.28 -0.55 8.40 7.59 2qy6B1 ALA 203 HA 0.03 0.14 0.54 -0.75 4.34 4.30 2qy6B1 ALA 203 HB3 0.02 0.00 0.02 -0.04 1.41 1.42 2qy6B1 LYS 204 H 0.10 0.26 -0.43 -0.55 8.42 7.80 2qy6B1 LYS 204 HA 0.08 0.23 0.67 -0.75 4.32 4.55 2qy6B1 LYS 204 HB2 0.16 -0.10 -0.02 -0.04 1.87 1.86 2qy6B1 LYS 204 HB3 0.03 0.13 0.00 -0.04 1.79 1.92 2qy6B1 LYS 204 HG2 0.07 -0.15 -0.15 -0.04 1.46 1.20 2qy6B1 LYS 204 HG3 0.11 -0.13 -0.02 -0.04 1.46 1.39 2qy6B1 LYS 204 HD2 0.01 0.19 -0.08 -0.04 1.69 1.77 2qy6B1 LYS 204 HD3 0.03 0.07 -0.00 -0.04 1.68 1.73 2qy6B1 LYS 204 HE2 0.03 -0.07 -0.03 -0.04 2.99 2.88 2qy6B1 LYS 204 HE3 0.04 -0.13 0.02 -0.04 2.99 2.87 2qy6B1 ASN 205 H 0.18 0.46 -0.19 -0.55 8.53 8.43 2qy6B1 ASN 205 HA 0.19 0.21 0.70 -0.75 4.76 5.11 2qy6B1 ASN 205 HB2 -0.76 0.01 -0.09 -0.04 2.88 2.00 2qy6B1 ASN 205 HB3 0.10 0.07 0.09 -0.04 2.79 3.00 2qy6B1 ASN 205 HD21 0.07 0.00 0.02 -0.04 7.03 7.08 2qy6B1 ASN 205 HD22 -0.12 -0.05 0.06 -0.04 7.74 7.59 2qy6B1 PRO 206 HA 0.31 0.05 0.47 -0.51 4.44 4.77 2qy6B1 PRO 206 HB2 0.09 -0.01 -0.05 -0.04 2.28 2.27 2qy6B1 PRO 206 HB3 0.08 0.08 0.11 -0.04 2.02 2.25 2qy6B1 PRO 206 HG2 0.10 -0.01 0.01 -0.04 2.03 2.09 2qy6B1 PRO 206 HG3 0.08 0.09 -0.01 -0.04 2.03 2.15 2qy6B1 PRO 206 HD2 0.17 0.16 -0.12 -0.04 3.68 3.84 2qy6B1 PRO 206 HD3 0.13 0.16 -0.56 -0.04 3.65 3.34 2qy6B1 ASP 207 H 0.18 0.14 -0.30 -0.55 8.40 7.87 2qy6B1 ASP 207 HA 0.09 0.11 0.22 -0.75 4.63 4.30 2qy6B1 ASP 207 HB2 0.15 -0.00 -0.01 -0.04 2.71 2.80 2qy6B1 ASP 207 HB3 0.08 -0.00 0.01 -0.04 2.70 2.75 2qy6B1 MET 208 H 0.18 0.34 -0.41 -0.55 8.47 8.04 2qy6B1 MET 208 HA -0.09 0.00 0.48 -0.75 4.52 4.16 2qy6B1 MET 208 HB2 -0.04 -0.01 0.09 -0.04 2.15 2.15 2qy6B1 MET 208 HB3 -0.62 0.07 0.01 -0.04 2.03 1.45 2qy6B1 MET 208 HG2 -0.31 -0.02 0.08 -0.04 2.63 2.34 2qy6B1 MET 208 HG3 -0.10 -0.07 0.07 -0.04 2.56 2.42 2qy6B1 MET 208 HE3 -1.15 0.01 -0.15 -0.04 2.10 0.77 2qy6B1 TRP 209 H 0.37 0.36 -0.27 -0.55 7.97 7.89 2qy6B1 TRP 209 HA -0.03 0.07 0.14 -0.75 4.62 4.04 2qy6B1 TRP 209 HB2 0.29 0.09 0.20 -0.04 3.23 3.78 2qy6B1 TRP 209 HB3 0.31 -0.05 0.06 -0.04 3.23 3.51 2qy6B1 TRP 209 HD1 0.11 0.20 0.08 -0.04 7.22 7.56 2qy6B1 TRP 209 HE1 0.12 0.33 -0.23 -0.04 10.20 10.38 2qy6B1 TRP 209 HE3 0.16 0.03 -0.10 -0.04 7.59 7.65 2qy6B1 TRP 209 HZ2 0.16 0.05 -0.37 -0.04 7.44 7.24 2qy6B1 TRP 209 HZ3 -0.16 0.04 -0.10 -0.04 7.13 6.87 2qy6B1 TRP 209 HH2 -0.36 0.04 -0.16 -0.04 7.19 6.67 2qy6B1 THR 210 H -0.35 0.36 0.31 -0.55 8.28 8.05 2qy6B1 THR 210 HA -0.12 0.25 0.80 -0.75 4.39 4.57 2qy6B1 THR 210 HB -0.13 -0.05 0.10 -0.04 4.32 4.20 2qy6B1 THR 210 HG23 -0.06 0.05 -0.23 -0.04 1.22 0.94 2qy6B1 GLN 211 H -0.14 0.21 0.15 -0.55 8.47 8.15 2qy6B1 GLN 211 HA -0.14 0.12 0.52 -0.75 4.36 4.10 2qy6B1 GLN 211 HB2 0.03 0.02 0.13 -0.04 2.15 2.28 2qy6B1 GLN 211 HB3 -0.03 0.01 0.06 -0.04 2.02 2.02 2qy6B1 GLN 211 HG2 0.05 0.04 -0.01 -0.04 2.40 2.44 2qy6B1 GLN 211 HG3 0.03 0.03 -0.06 -0.04 2.39 2.35 2qy6B1 GLN 211 HE21 0.23 0.44 0.08 -0.04 6.97 7.68 2qy6B1 GLN 211 HE22 0.12 -0.02 -0.02 -0.04 7.69 7.72 2qy6B1 ASN 212 H -0.14 0.08 -0.11 -0.55 8.53 7.81 2qy6B1 ASN 212 HA -0.09 0.13 0.35 -0.75 4.76 4.39 2qy6B1 ASN 212 HB2 -0.08 0.02 0.07 -0.04 2.88 2.85 2qy6B1 ASN 212 HB3 -0.13 -0.08 0.04 -0.04 2.79 2.57 2qy6B1 ASN 212 HD21 -0.12 0.33 0.05 -0.04 7.03 7.25 2qy6B1 ASN 212 HD22 -0.13 -0.15 -0.04 -0.04 7.74 7.37 2qy6B1 LEU 213 H -0.31 0.07 -0.45 -0.55 8.37 7.12 2qy6B1 LEU 213 HA -0.24 0.09 0.33 -0.75 4.35 3.78 2qy6B1 LEU 213 HB2 -0.29 -0.01 0.09 -0.04 1.64 1.39 2qy6B1 LEU 213 HB3 -0.46 0.05 0.20 -0.04 1.64 1.39 2qy6B1 LEU 213 HG -0.25 0.02 -0.33 -0.04 1.64 1.04 2qy6B1 LEU 213 HD13 -0.36 -0.01 -0.03 -0.04 0.93 0.48 2qy6B1 LEU 213 HD23 -0.35 -0.02 -0.03 -0.04 0.89 0.45 2qy6B1 PHE 214 H -0.50 0.41 -0.03 -0.55 8.34 7.66 2qy6B1 PHE 214 HA -0.16 -0.00 0.31 -0.75 4.62 4.01 2qy6B1 PHE 214 HB2 -0.01 0.06 0.05 -0.04 3.15 3.21 2qy6B1 PHE 214 HB3 0.01 0.04 -0.09 -0.04 3.06 2.97 2qy6B1 PHE 214 HD2 -0.04 -0.01 -0.16 -0.04 7.28 7.03 2qy6B1 PHE 214 HE2 0.13 -0.03 -0.17 -0.04 7.38 7.27 2qy6B1 PHE 214 HZ 0.25 -0.08 -0.19 -0.04 7.32 7.26 2qy6B1 ASN 215 H 0.00 0.62 -0.22 -0.55 8.53 8.39 2qy6B1 ASN 215 HA 0.02 0.09 0.35 -0.75 4.76 4.46 2qy6B1 ASN 215 HB2 -0.04 0.05 0.08 -0.04 2.88 2.93 2qy6B1 ASN 215 HB3 -0.02 -0.00 -0.01 -0.04 2.79 2.72 2qy6B1 ASN 215 HD21 0.01 -0.06 -0.08 -0.04 7.03 6.85 2qy6B1 ASN 215 HD22 -0.02 -0.04 -0.08 -0.04 7.74 7.56 2qy6B1 ALA 216 H -0.10 0.36 -0.28 -0.55 8.40 7.84 2qy6B1 ALA 216 HA -0.05 0.05 0.47 -0.75 4.34 4.06 2qy6B1 ALA 216 HB3 -0.12 0.01 0.05 -0.04 1.41 1.31 2qy6B1 MET 217 H -0.25 0.54 -0.09 -0.55 8.47 8.12 2qy6B1 MET 217 HA -0.44 0.02 0.46 -0.75 4.52 3.81 2qy6B1 MET 217 HB2 -0.30 0.12 0.03 -0.04 2.15 1.96 2qy6B1 MET 217 HB3 -1.45 -0.05 -0.07 -0.04 2.03 0.42 2qy6B1 MET 217 HG2 -1.98 -0.06 -0.07 -0.04 2.63 0.48 2qy6B1 MET 217 HG3 -0.59 0.35 -0.03 -0.04 2.56 2.25 2qy6B1 MET 217 HE3 -0.56 -0.02 -0.12 -0.04 2.10 1.36 2qy6B1 ALA 218 H 0.00 0.46 -0.21 -0.55 8.40 8.11 2qy6B1 ALA 218 HA -0.37 0.02 0.39 -0.75 4.34 3.63 2qy6B1 ALA 218 HB3 -0.22 -0.00 0.00 -0.04 1.41 1.15 2qy6B1 ARG 219 H -0.03 0.36 -0.19 -0.55 8.46 8.04 2qy6B1 ARG 219 HA -0.03 0.06 0.47 -0.75 4.34 4.08 2qy6B1 ARG 219 HB2 -0.03 -0.06 0.10 -0.04 1.90 1.88 2qy6B1 ARG 219 HB3 -0.02 0.08 0.21 -0.04 1.80 2.04 2qy6B1 ARG 219 HG2 0.01 0.09 -0.25 -0.04 1.67 1.48 2qy6B1 ARG 219 HG3 -0.01 -0.07 -0.06 -0.04 1.67 1.50 2qy6B1 ARG 219 HD2 -0.01 -0.07 -0.07 -0.04 3.22 3.02 2qy6B1 ARG 219 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 2qy6B1 LEU 220 H 0.12 0.34 -0.33 -0.55 8.37 7.96 2qy6B1 LEU 220 HA 0.07 0.01 0.53 -0.75 4.35 4.22 2qy6B1 LEU 220 HB2 0.49 0.06 0.09 -0.04 1.64 2.24 2qy6B1 LEU 220 HB3 0.23 -0.11 -0.00 -0.04 1.64 1.72 2qy6B1 LEU 220 HG 0.11 0.10 -0.01 -0.04 1.64 1.80 2qy6B1 LEU 220 HD13 0.26 -0.03 -0.08 -0.04 0.93 1.03 2qy6B1 LEU 220 HD23 0.04 0.04 -0.23 -0.04 0.89 0.69 2qy6B1 ALA 221 H 0.23 0.35 -0.23 -0.55 8.40 8.20 2qy6B1 ALA 221 HA 0.21 0.05 0.56 -0.75 4.34 4.40 2qy6B1 ALA 221 HB3 0.27 0.04 -0.01 -0.04 1.41 1.66 2qy6B1 ARG 222 H 0.01 0.50 0.12 -0.55 8.46 8.54 2qy6B1 ARG 222 HA -0.02 0.16 0.58 -0.75 4.34 4.31 2qy6B1 ARG 222 HB2 -0.08 -0.05 -0.31 -0.04 1.90 1.41 2qy6B1 ARG 222 HB3 -0.02 -0.08 -0.05 -0.04 1.80 1.61 2qy6B1 ARG 222 HG2 -0.01 0.06 0.02 -0.04 1.67 1.69 2qy6B1 ARG 222 HG3 -0.07 0.24 0.08 -0.04 1.67 1.88 2qy6B1 ARG 222 HD2 -0.04 -0.06 -0.08 -0.04 3.22 3.00 2qy6B1 ARG 222 HD3 -0.04 -0.04 -0.02 -0.04 3.22 3.08 2qy6B1 PRO 223 HA 0.00 0.10 0.55 -0.51 4.44 4.58 2qy6B1 PRO 223 HB2 0.01 -0.01 0.09 -0.04 2.28 2.34 2qy6B1 PRO 223 HB3 0.00 -0.04 0.09 -0.04 2.02 2.04 2qy6B1 PRO 223 HG2 -0.00 -0.01 0.11 -0.04 2.03 2.09 2qy6B1 PRO 223 HG3 -0.01 0.05 0.10 -0.04 2.03 2.12 2qy6B1 PRO 223 HD2 -0.01 0.13 0.28 -0.04 3.68 4.03 2qy6B1 PRO 223 HD3 -0.01 0.25 0.24 -0.04 3.65 4.09 2qy6B1 GLY 224 H 0.03 0.74 0.41 -0.55 8.43 9.06 2qy6B1 GLY 224 HA2 0.06 -0.09 0.38 -0.51 4.01 3.85 2qy6B1 GLY 224 HA3 0.06 0.03 0.63 -0.51 4.01 4.22 2qy6B1 GLY 225 H 0.07 0.69 -0.19 -0.55 8.43 8.45 2qy6B1 GLY 225 HA2 0.09 0.09 0.62 -0.51 4.01 4.30 2qy6B1 GLY 225 HA3 0.10 0.07 0.42 -0.51 4.01 4.09 2qy6B1 THR 226 H 0.15 0.59 0.42 -0.55 8.28 8.89 2qy6B1 THR 226 HA 0.19 0.22 1.30 -0.75 4.39 5.34 2qy6B1 THR 226 HB 0.10 0.00 0.26 -0.04 4.32 4.64 2qy6B1 THR 226 HG23 0.10 0.03 -0.02 -0.04 1.22 1.29 2qy6B1 LEU 227 H 0.05 0.67 0.40 -0.55 8.37 8.95 2qy6B1 LEU 227 HA 0.20 0.12 0.81 -0.75 4.35 4.73 2qy6B1 LEU 227 HB2 -0.15 0.09 -0.15 -0.04 1.64 1.39 2qy6B1 LEU 227 HB3 -0.43 -0.03 -0.07 -0.04 1.64 1.07 2qy6B1 LEU 227 HG -0.04 0.01 -0.06 -0.04 1.64 1.51 2qy6B1 LEU 227 HD13 -0.74 -0.01 -0.14 -0.04 0.93 0.00 2qy6B1 LEU 227 HD23 -0.33 -0.02 -0.35 -0.04 0.89 0.14 2qy6B1 ALA 228 H 0.23 0.50 0.37 -0.55 8.40 8.95 2qy6B1 ALA 228 HA -0.04 0.27 0.98 -0.75 4.34 4.79 2qy6B1 ALA 228 HB3 -0.04 0.00 -0.00 -0.04 1.41 1.32 2qy6B1 THR 229 H -0.11 0.80 0.41 -0.55 8.28 8.84 2qy6B1 THR 229 HA 0.09 0.13 0.61 -0.75 4.39 4.48 2qy6B1 THR 229 HB 0.06 0.05 0.01 -0.04 4.32 4.39 2qy6B1 THR 229 HG23 -0.13 0.04 -0.05 -0.04 1.22 1.04 2qy6B1 PHE 230 H -0.22 0.19 0.21 -0.55 8.34 7.97 2qy6B1 PHE 230 HA -0.10 0.16 0.63 -0.75 4.62 4.55 2qy6B1 PHE 230 HB2 -0.00 -0.02 0.14 -0.04 3.15 3.23 2qy6B1 PHE 230 HB3 -0.06 0.00 0.11 -0.04 3.06 3.07 2qy6B1 PHE 230 HD2 0.20 0.01 -0.07 -0.04 7.28 7.38 2qy6B1 PHE 230 HE2 0.18 -0.14 0.03 -0.04 7.38 7.41 2qy6B1 PHE 230 HZ 0.35 0.02 -0.43 -0.04 7.32 7.21 2qy6B1 THR 231 H -0.65 0.07 -0.10 -0.55 8.28 7.05 2qy6B1 THR 231 HA -0.13 0.13 0.61 -0.75 4.39 4.24 2qy6B1 THR 231 HB -0.74 0.00 0.07 -0.04 4.32 3.61 2qy6B1 THR 231 HG23 -0.64 0.03 -0.07 -0.04 1.22 0.49 2qy6B1 SER 232 H -0.12 0.12 0.08 -0.55 8.46 7.99 2qy6B1 SER 232 HA -0.16 0.26 0.36 -0.75 4.49 4.19 2qy6B1 SER 232 HB2 -0.08 0.03 0.04 -0.04 3.95 3.90 2qy6B1 SER 232 HB3 -0.07 0.09 -0.31 -0.04 3.93 3.60 2qy6B1 ALA 233 H -0.27 0.01 -0.04 -0.55 8.40 7.56 2qy6B1 ALA 233 HA -0.10 0.08 0.47 -0.75 4.34 4.02 2qy6B1 ALA 233 HB3 -0.37 0.01 0.08 -0.04 1.41 1.09 2qy6B1 GLY 234 H -0.01 0.16 0.19 -0.55 8.43 8.23 2qy6B1 GLY 234 HA2 -0.05 0.15 0.29 -0.51 4.01 3.89 2qy6B1 GLY 234 HA3 0.01 0.08 0.35 -0.51 4.01 3.95 2qy6B1 PHE 235 H 0.22 0.05 -0.22 -0.55 8.34 7.84 2qy6B1 PHE 235 HA 0.01 0.11 0.36 -0.75 4.62 4.36 2qy6B1 PHE 235 HB2 0.06 0.07 0.03 -0.04 3.15 3.26 2qy6B1 PHE 235 HB3 0.01 0.00 0.05 -0.04 3.06 3.09 2qy6B1 PHE 235 HD2 0.09 -0.03 -0.14 -0.04 7.28 7.15 2qy6B1 PHE 235 HE2 0.08 0.13 -0.03 -0.04 7.38 7.53 2qy6B1 PHE 235 HZ -0.03 0.02 0.02 -0.04 7.32 7.28 2qy6B1 VAL 236 H -0.92 0.05 -0.34 -0.55 8.24 6.48 2qy6B1 VAL 236 HA -0.41 0.07 0.44 -0.75 4.13 3.47 2qy6B1 VAL 236 HB -0.47 0.10 -0.07 -0.04 2.12 1.65 2qy6B1 VAL 236 HG13 -0.27 0.01 -0.20 -0.04 0.97 0.48 2qy6B1 VAL 236 HG23 -0.86 -0.03 -0.04 -0.04 0.95 -0.02 2qy6B1 ARG 237 H -0.22 0.38 -0.29 -0.55 8.46 7.78 2qy6B1 ARG 237 HA -0.19 0.06 0.22 -0.75 4.34 3.68 2qy6B1 ARG 237 HB2 -0.13 0.01 -0.05 -0.04 1.90 1.69 2qy6B1 ARG 237 HB3 -0.09 0.06 0.09 -0.04 1.80 1.82 2qy6B1 ARG 237 HG2 -0.06 0.01 -0.25 -0.04 1.67 1.32 2qy6B1 ARG 237 HG3 -0.08 -0.00 -0.11 -0.04 1.67 1.44 2qy6B1 ARG 237 HD2 -0.06 -0.00 -0.09 -0.04 3.22 3.03 2qy6B1 ARG 237 HD3 -0.04 -0.02 -0.06 -0.04 3.22 3.06 2qy6B1 ARG 238 H -0.05 0.50 -0.03 -0.55 8.46 8.33 2qy6B1 ARG 238 HA -0.01 0.04 0.35 -0.75 4.34 3.98 2qy6B1 ARG 238 HB2 0.07 0.01 0.10 -0.04 1.90 2.04 2qy6B1 ARG 238 HB3 0.05 -0.01 -0.00 -0.04 1.80 1.79 2qy6B1 ARG 238 HG2 0.01 0.00 0.03 -0.04 1.67 1.67 2qy6B1 ARG 238 HG3 0.01 0.13 0.06 -0.04 1.67 1.83 2qy6B1 ARG 238 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 2qy6B1 ARG 238 HD3 0.03 -0.01 -0.03 -0.04 3.22 3.17 2qy6B1 GLY 239 H 0.00 0.58 -0.29 -0.55 8.43 8.18 2qy6B1 GLY 239 HA2 0.16 0.01 0.43 -0.51 4.01 4.09 2qy6B1 GLY 239 HA3 0.30 0.02 0.25 -0.51 4.01 4.08 2qy6B1 LEU 240 H -0.35 0.60 -0.14 -0.55 8.37 7.93 2qy6B1 LEU 240 HA -0.09 0.02 0.54 -0.75 4.35 4.07 2qy6B1 LEU 240 HB2 -0.26 0.12 0.05 -0.04 1.64 1.52 2qy6B1 LEU 240 HB3 -0.16 -0.02 -0.10 -0.04 1.64 1.32 2qy6B1 LEU 240 HG -1.08 0.00 -0.03 -0.04 1.64 0.49 2qy6B1 LEU 240 HD13 -0.36 -0.02 -0.20 -0.04 0.93 0.30 2qy6B1 LEU 240 HD23 -0.40 -0.01 -0.07 -0.04 0.89 0.37 2qy6B1 GLN 241 H -0.04 0.43 -0.20 -0.55 8.47 8.12 2qy6B1 GLN 241 HA 0.04 0.35 0.56 -0.75 4.36 4.55 2qy6B1 GLN 241 HB2 -0.01 0.03 0.18 -0.04 2.15 2.30 2qy6B1 GLN 241 HB3 0.01 -0.02 -0.05 -0.04 2.02 1.91 2qy6B1 GLN 241 HG2 0.01 0.02 0.08 -0.04 2.40 2.46 2qy6B1 GLN 241 HG3 -0.00 -0.02 0.03 -0.04 2.39 2.35 2qy6B1 GLN 241 HE21 -0.02 -0.05 -0.05 -0.04 6.97 6.82 2qy6B1 GLN 241 HE22 -0.01 0.02 0.02 -0.04 7.69 7.67 2qy6B1 GLU 242 H 0.03 0.57 0.03 -0.55 8.60 8.68 2qy6B1 GLU 242 HA 0.02 0.01 0.43 -0.75 4.29 4.00 2qy6B1 GLU 242 HB2 0.05 0.00 0.14 -0.04 2.09 2.24 2qy6B1 GLU 242 HB3 0.08 0.08 0.15 -0.04 1.99 2.26 2qy6B1 GLU 242 HG2 0.04 0.04 -0.15 -0.04 2.34 2.23 2qy6B1 GLU 242 HG3 0.03 -0.03 0.04 -0.04 2.34 2.34 2qy6B1 ALA 243 H 0.07 0.32 -0.46 -0.55 8.40 7.78 2qy6B1 ALA 243 HA 0.02 0.01 0.39 -0.75 4.34 4.00 2qy6B1 ALA 243 HB3 0.12 0.00 -0.07 -0.04 1.41 1.42 2qy6B1 GLY 244 H 0.01 0.28 -0.38 -0.55 8.43 7.79 2qy6B1 GLY 244 HA2 -0.07 0.01 0.20 -0.51 4.01 3.64 2qy6B1 GLY 244 HA3 -0.17 0.17 0.87 -0.51 4.01 4.36 2qy6B1 PHE 245 H 0.09 0.36 0.13 -0.55 8.34 8.36 2qy6B1 PHE 245 HA -0.01 0.13 0.50 -0.75 4.62 4.48 2qy6B1 PHE 245 HB2 -0.07 0.01 -0.16 -0.04 3.15 2.89 2qy6B1 PHE 245 HB3 -0.03 -0.07 -0.31 -0.04 3.06 2.60 2qy6B1 PHE 245 HD2 -0.04 0.02 -0.30 -0.04 7.28 6.92 2qy6B1 PHE 245 HE2 -0.03 0.03 -0.28 -0.04 7.38 7.06 2qy6B1 PHE 245 HZ -0.05 0.10 -0.40 -0.04 7.32 6.93 2qy6B1 THR 246 H 0.13 0.64 0.35 -0.55 8.28 8.84 2qy6B1 THR 246 HA 0.04 0.08 0.88 -0.75 4.39 4.64 2qy6B1 THR 246 HB 0.05 0.01 0.27 -0.04 4.32 4.62 2qy6B1 THR 246 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.15 2qy6B1 MET 247 H 0.02 0.14 0.14 -0.55 8.47 8.22 2qy6B1 MET 247 HA -0.00 0.23 0.57 -0.75 4.52 4.56 2qy6B1 MET 247 HB2 -0.03 -0.06 -0.03 -0.04 2.15 1.99 2qy6B1 MET 247 HB3 -0.06 -0.03 -0.06 -0.04 2.03 1.84 2qy6B1 MET 247 HG2 0.02 0.13 -0.31 -0.04 2.63 2.44 2qy6B1 MET 247 HG3 -0.08 -0.01 -0.13 -0.04 2.56 2.31 2qy6B1 MET 247 HE3 -0.16 0.00 -0.26 -0.04 2.10 1.64 2qy6B1 GLN 248 H -0.04 0.63 0.39 -0.55 8.47 8.90 2qy6B1 GLN 248 HA -0.02 0.01 0.84 -0.75 4.36 4.43 2qy6B1 GLN 248 HB2 -0.01 0.02 -0.16 -0.04 2.15 1.97 2qy6B1 GLN 248 HB3 -0.02 0.09 0.03 -0.04 2.02 2.09 2qy6B1 GLN 248 HG2 -0.01 -0.04 -0.04 -0.04 2.40 2.26 2qy6B1 GLN 248 HG3 -0.02 0.16 -0.23 -0.04 2.39 2.25 2qy6B1 GLN 248 HE21 -0.01 -0.14 0.08 -0.04 6.97 6.86 2qy6B1 GLN 248 HE22 -0.01 0.75 0.20 -0.04 7.69 8.58 2qy6B1 LYS 249 H -0.02 0.08 0.20 -0.55 8.42 8.12 2qy6B1 LYS 249 HA -0.04 0.27 0.94 -0.75 4.32 4.74 2qy6B1 LYS 249 HB2 -0.02 0.01 0.13 -0.04 1.87 1.95 2qy6B1 LYS 249 HB3 -0.03 -0.05 0.14 -0.04 1.79 1.81 2qy6B1 LYS 249 HG2 -0.02 -0.02 0.11 -0.04 1.46 1.49 2qy6B1 LYS 249 HG3 -0.01 0.02 -0.12 -0.04 1.46 1.31 2qy6B1 LYS 249 HD2 -0.01 0.02 -0.04 -0.04 1.69 1.62 2qy6B1 LYS 249 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.61 2qy6B1 LYS 249 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 2qy6B1 LYS 249 HE3 -0.01 0.00 -0.02 -0.04 2.99 2.92 2qy6B1 ARG 250 H -0.02 0.50 0.31 -0.55 8.46 8.70 2qy6B1 ARG 250 HA -0.00 0.08 0.66 -0.75 4.34 4.32 2qy6B1 ARG 250 HB2 -0.04 0.07 -0.24 -0.04 1.90 1.65 2qy6B1 ARG 250 HB3 -0.04 -0.06 -0.12 -0.04 1.80 1.54 2qy6B1 ARG 250 HG2 0.02 0.17 -0.06 -0.04 1.67 1.75 2qy6B1 ARG 250 HG3 -0.03 -0.03 0.04 -0.04 1.67 1.60 2qy6B1 ARG 250 HD2 -0.12 0.05 -0.06 -0.04 3.22 3.05 2qy6B1 ARG 250 HD3 -0.18 -0.05 -0.10 -0.04 3.22 2.85 2qy6B1 LYS 251 H 0.04 0.10 0.10 -0.55 8.42 8.10 2qy6B1 LYS 251 HA 0.03 0.23 0.47 -0.75 4.32 4.30 2qy6B1 LYS 251 HB2 0.02 -0.05 0.13 -0.04 1.87 1.93 2qy6B1 LYS 251 HB3 0.08 -0.05 0.05 -0.04 1.79 1.84 2qy6B1 LYS 251 HG2 -0.01 0.29 -0.09 -0.04 1.46 1.60 2qy6B1 LYS 251 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 2qy6B1 LYS 251 HD2 -0.05 -0.01 -0.01 -0.04 1.69 1.57 2qy6B1 LYS 251 HD3 -0.01 -0.09 0.00 -0.04 1.68 1.54 2qy6B1 LYS 251 HE2 -0.06 -0.11 -0.02 -0.04 2.99 2.75 2qy6B1 LYS 251 HE3 -0.02 -0.03 -0.10 -0.04 2.99 2.81 2qy6B1 GLY 252 H 0.03 0.09 -0.58 -0.55 8.43 7.42 2qy6B1 GLY 252 HA2 0.19 0.09 0.37 -0.51 4.01 4.15 2qy6B1 GLY 252 HA3 0.07 -0.12 -0.08 -0.51 4.01 3.37 2qy6B1 PHE 253 H 0.18 0.04 0.03 -0.55 8.34 8.04 2qy6B1 PHE 253 HA -0.81 0.12 0.47 -0.75 4.62 3.64 2qy6B1 PHE 253 HB2 -0.10 0.04 0.10 -0.04 3.15 3.16 2qy6B1 PHE 253 HB3 -0.09 -0.09 0.07 -0.04 3.06 2.91 2qy6B1 PHE 253 HD2 -0.30 0.00 -0.09 -0.04 7.28 6.85 2qy6B1 PHE 253 HE2 -0.06 0.01 -0.09 -0.04 7.38 7.19 2qy6B1 PHE 253 HZ -0.05 -0.00 -0.08 -0.04 7.32 7.15 2qy6B1 GLY 254 H -0.99 0.16 0.14 -0.55 8.43 7.19 2qy6B1 GLY 254 HA2 -0.57 0.05 0.32 -0.51 4.01 3.31 2qy6B1 GLY 254 HA3 -0.44 -0.08 0.37 -0.51 4.01 3.35 2qy6B1 ARG 255 H -0.12 0.03 0.20 -0.55 8.46 8.02 2qy6B1 ARG 255 HA -0.09 0.18 0.43 -0.75 4.34 4.11 2qy6B1 ARG 255 HB2 -0.04 -0.04 0.04 -0.04 1.90 1.83 2qy6B1 ARG 255 HB3 -0.04 0.03 0.11 -0.04 1.80 1.85 2qy6B1 ARG 255 HG2 -0.08 0.04 -0.04 -0.04 1.67 1.55 2qy6B1 ARG 255 HG3 -0.06 -0.06 0.06 -0.04 1.67 1.57 2qy6B1 ARG 255 HD2 -0.04 -0.00 0.00 -0.04 3.22 3.15 2qy6B1 ARG 255 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.15 2qy6B1 LYS 256 H -0.04 0.23 -0.16 -0.55 8.42 7.89 2qy6B1 LYS 256 HA 0.00 -0.02 0.46 -0.75 4.32 4.00 2qy6B1 LYS 256 HB2 0.03 0.15 -0.10 -0.04 1.87 1.92 2qy6B1 LYS 256 HB3 0.04 -0.06 -0.01 -0.04 1.79 1.72 2qy6B1 LYS 256 HG2 0.04 -0.03 0.07 -0.04 1.46 1.49 2qy6B1 LYS 256 HG3 0.05 -0.03 0.08 -0.04 1.46 1.52 2qy6B1 LYS 256 HD2 0.11 -0.05 0.06 -0.04 1.69 1.77 2qy6B1 LYS 256 HD3 0.08 0.01 0.06 -0.04 1.68 1.78 2qy6B1 LYS 256 HE2 0.07 -0.02 0.02 -0.04 2.99 3.03 2qy6B1 LYS 256 HE3 0.14 -0.02 0.01 -0.04 2.99 3.08 2qy6B1 ARG 257 H 0.00 0.06 0.20 -0.55 8.46 8.17 2qy6B1 ARG 257 HA -0.01 0.24 0.24 -0.75 4.34 4.05 2qy6B1 ARG 257 HB2 -0.01 0.06 0.08 -0.04 1.90 1.99 2qy6B1 ARG 257 HB3 -0.00 -0.04 0.15 -0.04 1.80 1.86 2qy6B1 ARG 257 HG2 -0.01 -0.02 -0.03 -0.04 1.67 1.57 2qy6B1 ARG 257 HG3 -0.01 0.03 0.11 -0.04 1.67 1.76 2qy6B1 ARG 257 HD2 -0.01 0.04 0.02 -0.04 3.22 3.23 2qy6B1 ARG 257 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.16 2qy6B1 GLU 258 H 0.02 0.16 0.03 -0.55 8.60 8.25 2qy6B1 GLU 258 HA 0.01 0.29 0.79 -0.75 4.29 4.63 2qy6B1 GLU 258 HB2 -0.01 -0.05 -0.38 -0.04 2.09 1.62 2qy6B1 GLU 258 HB3 -0.02 -0.10 -0.02 -0.04 1.99 1.82 2qy6B1 GLU 258 HG2 -0.03 0.16 0.03 -0.04 2.34 2.46 2qy6B1 GLU 258 HG3 -0.02 0.03 0.01 -0.04 2.34 2.33 2qy6B1 MET 259 H -0.00 0.78 0.30 -0.55 8.47 9.00 2qy6B1 MET 259 HA -0.04 0.08 0.12 -0.75 4.52 3.93 2qy6B1 MET 259 HB2 -0.06 0.31 0.26 -0.04 2.15 2.62 2qy6B1 MET 259 HB3 0.04 -0.12 0.10 -0.04 2.03 2.01 2qy6B1 MET 259 HG2 0.08 0.11 -0.41 -0.04 2.63 2.38 2qy6B1 MET 259 HG3 -0.03 -0.02 -0.23 -0.04 2.56 2.25 2qy6B1 MET 259 HE3 -0.19 0.07 -0.03 -0.04 2.10 1.91 2qy6B1 LEU 260 H -0.11 0.45 0.20 -0.55 8.37 8.37 2qy6B1 LEU 260 HA -0.08 0.28 1.16 -0.75 4.35 4.96 2qy6B1 LEU 260 HB2 -0.15 -0.06 0.09 -0.04 1.64 1.49 2qy6B1 LEU 260 HB3 -0.13 0.02 -0.03 -0.04 1.64 1.46 2qy6B1 LEU 260 HG -0.12 -0.03 -0.17 -0.04 1.64 1.28 2qy6B1 LEU 260 HD13 -0.19 -0.02 -0.20 -0.04 0.93 0.47 2qy6B1 LEU 260 HD23 -0.09 0.02 -0.08 -0.04 0.89 0.70 2qy6B1 CYS 261 H -0.07 0.70 0.37 -0.55 8.50 8.96 2qy6B1 CYS 261 HA -0.09 0.10 0.43 -0.75 4.58 4.27 2qy6B1 CYS 261 HB2 -0.04 0.20 0.36 -0.04 2.97 3.45 2qy6B1 CYS 261 HB3 -0.08 -0.11 0.36 -0.04 2.97 3.10 2qy6B1 GLY 262 H -0.04 0.65 0.43 -0.55 8.43 8.92 2qy6B1 GLY 262 HA2 0.02 0.26 0.81 -0.51 4.01 4.58 2qy6B1 GLY 262 HA3 -0.02 -0.08 0.14 -0.51 4.01 3.54 2qy6B1 VAL 263 H 0.15 0.40 0.27 -0.55 8.24 8.51 2qy6B1 VAL 263 HA 0.19 0.32 0.94 -0.75 4.13 4.83 2qy6B1 VAL 263 HB 0.08 -0.09 0.03 -0.04 2.12 2.10 2qy6B1 VAL 263 HG13 0.08 0.05 -0.22 -0.04 0.97 0.84 2qy6B1 VAL 263 HG23 0.06 0.00 -0.20 -0.04 0.95 0.77 2qy6B1 MET 264 H 0.21 0.85 0.19 -0.55 8.47 9.17 2qy6B1 MET 264 HA -0.08 0.08 0.83 -0.75 4.52 4.59 2qy6B1 MET 264 HB2 -0.17 -0.03 -0.01 -0.04 2.15 1.90 2qy6B1 MET 264 HB3 0.03 0.09 0.14 -0.04 2.03 2.24 2qy6B1 MET 264 HG2 -0.11 0.18 -0.17 -0.04 2.63 2.48 2qy6B1 MET 264 HG3 -0.07 -0.10 -0.19 -0.04 2.56 2.16 2qy6B1 MET 264 HE3 -0.85 -0.03 -0.18 -0.04 2.10 1.00 2qy6B1 GLU 265 H -0.02 0.22 0.12 -0.55 8.60 8.38 2qy6B1 GLU 265 HA 0.02 0.15 0.49 -0.75 4.29 4.19 2qy6B1 GLU 265 HB2 -0.00 0.05 0.13 -0.04 2.09 2.22 2qy6B1 GLU 265 HB3 0.00 -0.01 0.08 -0.04 1.99 2.03 2qy6B1 GLU 265 HG2 0.03 0.03 -0.05 -0.04 2.34 2.30 2qy6B1 GLU 265 HG3 0.03 0.06 -0.02 -0.04 2.34 2.37