============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. HIS 6 0.900 14.944 53.429 48.952 -99.200 -91.000 PHE 16 1.000 18.211 67.784 43.374 -99.200 -91.000 TRP 19 1.040 9.253 61.388 41.698 -99.200 -91.000 TRP6 19 1.020 11.110 61.511 40.235 -99.200 -91.000 TRP 20 1.040 6.980 61.284 49.979 -99.200 -91.000 TRP6 20 1.020 7.107 63.591 49.504 -99.200 -91.000 TYR 32 0.840 3.417 61.153 53.946 -99.200 -91.000 TYR 36 0.840 17.285 71.149 50.738 -99.200 -91.000 TYR 45 0.840 18.830 75.760 53.319 -99.200 -91.000 TYR 50 0.840 6.562 69.847 49.996 -99.200 -91.000 PHE 59 1.000 11.816 71.753 39.443 -99.200 -91.000 PHE 60 1.000 15.574 69.579 46.118 -99.200 -91.000 TYR 64 0.840 15.474 77.228 46.210 -99.200 -91.000 TRP 68 1.040 31.271 68.702 40.144 -99.200 -91.000 TRP6 68 1.020 31.371 70.630 38.735 -99.200 -91.000 TYR 71 0.840 21.521 69.210 47.059 -99.200 -91.000 TYR 90 0.840 24.082 60.191 53.734 -99.200 -91.000 TYR 95 0.840 28.846 61.293 40.812 -99.200 -91.000 TYR 114 0.840 29.773 57.464 2.815 -99.200 -91.000 TRP 116 1.040 27.430 61.760 7.276 -99.200 -91.000 TRP6 116 1.020 27.495 63.882 6.229 -99.200 -91.000 TRP 119 1.040 22.820 61.978 16.884 -99.200 -91.000 TRP6 119 1.020 24.060 60.369 15.664 -99.200 -91.000 TRP 131 1.040 26.513 72.741 33.208 -99.200 -91.000 TRP6 131 1.020 28.015 73.265 34.981 -99.200 -91.000 PHE 132 1.000 23.898 66.902 29.742 -99.200 -91.000 TYR 136 0.840 24.886 62.229 21.039 -99.200 -91.000 TRP 148 1.040 16.609 46.523 16.692 -99.200 -91.000 TRP6 148 1.020 16.000 48.461 15.498 -99.200 -91.000 HIS 151 0.900 27.429 49.912 13.806 -99.200 -91.000 PHE 152 1.000 30.515 54.869 22.734 -99.200 -91.000 HIS 155 0.900 32.309 62.892 24.273 -99.200 -91.000 PHE 159 1.000 29.299 55.115 13.277 -99.200 -91.000 PHE 162 1.000 32.386 53.587 5.734 -99.200 -91.000 TYR 165 0.840 22.360 41.763 0.924 -99.200 -91.000 TYR 170 0.840 19.697 48.417 5.979 -99.200 -91.000 HIS 180 0.900 31.572 60.092 35.151 -99.200 -91.000 TYR 182 0.840 20.677 56.330 36.268 -99.200 -91.000 TRP 183 1.040 23.175 53.855 27.859 -99.200 -91.000 TRP6 183 1.020 24.114 54.864 25.938 -99.200 -91.000 TRP 186 1.040 17.113 52.098 22.029 -99.200 -91.000 TRP6 186 1.020 19.185 52.401 20.947 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1f6fB1 GLY 5 HA2 0.01 -0.19 0.24 -0.51 4.01 3.56 1f6fB1 GLY 5 HA3 0.01 0.46 0.24 -0.51 4.01 4.22 1f6fB1 LYS 6 H 0.02 -0.02 0.01 -0.55 8.42 7.87 1f6fB1 LYS 6 HA 0.05 0.17 0.57 -0.75 4.32 4.36 1f6fB1 LYS 6 HB2 0.03 -0.00 0.11 -0.04 1.87 1.97 1f6fB1 LYS 6 HB3 0.06 0.01 0.07 -0.04 1.79 1.89 1f6fB1 LYS 6 HG2 0.05 -0.31 0.11 -0.04 1.46 1.27 1f6fB1 LYS 6 HG3 0.06 0.04 0.00 -0.04 1.46 1.52 1f6fB1 LYS 6 HD2 0.05 0.14 -0.04 -0.04 1.69 1.80 1f6fB1 LYS 6 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 1f6fB1 LYS 6 HE2 0.04 0.03 -0.01 -0.04 2.99 3.01 1f6fB1 LYS 6 HE3 0.04 -0.09 0.02 -0.04 2.99 2.92 1f6fB1 PRO 7 HA 0.15 0.08 0.38 -0.51 4.44 4.55 1f6fB1 PRO 7 HB2 0.08 0.03 -0.16 -0.04 2.28 2.20 1f6fB1 PRO 7 HB3 0.23 -0.08 -0.00 -0.04 2.02 2.13 1f6fB1 PRO 7 HG2 0.01 0.05 -0.21 -0.04 2.03 1.85 1f6fB1 PRO 7 HG3 0.00 0.08 -0.12 -0.04 2.03 1.95 1f6fB1 PRO 7 HD2 0.03 -0.05 -0.13 -0.04 3.68 3.49 1f6fB1 PRO 7 HD3 0.05 0.08 0.06 -0.04 3.65 3.81 1f6fB1 GLU 8 H 0.16 0.58 0.30 -0.55 8.60 9.09 1f6fB1 GLU 8 HA -0.01 0.20 1.00 -0.75 4.29 4.73 1f6fB1 GLU 8 HB2 0.15 -0.01 0.13 -0.04 2.09 2.32 1f6fB1 GLU 8 HB3 0.07 -0.06 -0.01 -0.04 1.99 1.95 1f6fB1 GLU 8 HG2 0.14 0.01 0.02 -0.04 2.34 2.46 1f6fB1 GLU 8 HG3 0.11 0.29 -0.12 -0.04 2.34 2.57 1f6fB1 ILE 9 H -0.32 0.32 0.12 -0.55 8.25 7.82 1f6fB1 ILE 9 HA 0.11 0.15 0.91 -0.75 4.18 4.60 1f6fB1 ILE 9 HB 0.17 -0.01 -0.18 -0.04 1.89 1.84 1f6fB1 ILE 9 HG12 0.11 -0.02 -0.29 -0.04 1.49 1.25 1f6fB1 ILE 9 HG13 0.22 0.23 -0.03 -0.04 1.21 1.59 1f6fB1 ILE 9 HG23 0.01 -0.01 0.00 -0.04 0.93 0.89 1f6fB1 ILE 9 HD13 0.16 -0.02 -0.24 -0.04 0.88 0.73 1f6fB1 HIS 10 H 0.16 0.06 0.21 -0.55 8.41 8.29 1f6fB1 HIS 10 HA 0.12 0.25 1.01 -0.75 4.63 5.25 1f6fB1 HIS 10 HB2 0.09 -0.00 -0.01 -0.04 3.26 3.30 1f6fB1 HIS 10 HB3 0.09 0.02 0.10 -0.04 3.20 3.36 1f6fB1 HIS 10 HD2 0.09 0.01 -0.11 -0.04 6.97 6.92 1f6fB1 HIS 10 HE1 0.07 0.03 -0.01 -0.04 7.75 7.80 1f6fB1 LYS 11 H 0.25 0.03 0.21 -0.55 8.42 8.37 1f6fB1 LYS 11 HA 0.19 0.28 1.23 -0.75 4.32 5.26 1f6fB1 LYS 11 HB2 0.15 -0.03 -0.03 -0.04 1.87 1.92 1f6fB1 LYS 11 HB3 0.26 -0.02 0.12 -0.04 1.79 2.10 1f6fB1 LYS 11 HG2 0.22 0.08 -0.21 -0.04 1.46 1.50 1f6fB1 LYS 11 HG3 0.06 0.03 -0.01 -0.04 1.46 1.50 1f6fB1 LYS 11 HD2 -0.08 -0.02 -0.05 -0.04 1.69 1.50 1f6fB1 LYS 11 HD3 -0.11 -0.02 -0.11 -0.04 1.68 1.39 1f6fB1 LYS 11 HE2 -0.08 0.03 -0.11 -0.04 2.99 2.78 1f6fB1 LYS 11 HE3 -0.12 0.01 -0.05 -0.04 2.99 2.78 1f6fB1 CYS 12 H 0.18 0.33 0.26 -0.55 8.50 8.72 1f6fB1 CYS 12 HA 0.21 0.27 1.13 -0.75 4.58 5.43 1f6fB1 CYS 12 HB2 0.04 -0.05 -0.02 -0.04 2.97 2.91 1f6fB1 CYS 12 HB3 0.12 0.02 -0.03 -0.04 2.97 3.05 1f6fB1 ARG 13 H 0.18 0.52 0.38 -0.55 8.46 8.98 1f6fB1 ARG 13 HA 0.12 0.30 0.88 -0.75 4.34 4.89 1f6fB1 ARG 13 HB2 0.40 -0.06 0.03 -0.04 1.90 2.24 1f6fB1 ARG 13 HB3 0.15 0.03 0.06 -0.04 1.80 2.00 1f6fB1 ARG 13 HG2 0.19 -0.06 -0.49 -0.04 1.67 1.26 1f6fB1 ARG 13 HG3 0.06 -0.03 -0.08 -0.04 1.67 1.57 1f6fB1 ARG 13 HD2 -0.11 -0.01 0.02 -0.04 3.22 3.08 1f6fB1 ARG 13 HD3 -0.02 0.13 0.21 -0.04 3.22 3.50 1f6fB1 SER 14 H 0.10 0.74 0.31 -0.55 8.46 9.06 1f6fB1 SER 14 HA 0.15 0.19 1.08 -0.75 4.49 5.16 1f6fB1 SER 14 HB2 0.04 0.06 0.07 -0.04 3.95 4.07 1f6fB1 SER 14 HB3 0.01 0.01 -0.01 -0.04 3.93 3.90 1f6fB1 PRO 15 HA 0.12 0.33 0.55 -0.51 4.44 4.93 1f6fB1 PRO 15 HB2 0.08 -0.01 0.00 -0.04 2.28 2.31 1f6fB1 PRO 15 HB3 0.10 0.10 0.05 -0.04 2.02 2.23 1f6fB1 PRO 15 HG2 0.12 -0.04 0.00 -0.04 2.03 2.07 1f6fB1 PRO 15 HG3 0.11 0.06 -0.00 -0.04 2.03 2.15 1f6fB1 PRO 15 HD2 0.16 0.10 0.14 -0.04 3.68 4.05 1f6fB1 PRO 15 HD3 0.15 0.20 0.04 -0.04 3.65 4.00 1f6fB1 ASP 16 H 0.16 -0.04 -0.05 -0.55 8.40 7.92 1f6fB1 ASP 16 HA 0.25 0.30 0.91 -0.75 4.63 5.34 1f6fB1 ASP 16 HB2 0.14 0.12 0.02 -0.04 2.71 2.95 1f6fB1 ASP 16 HB3 0.08 0.04 -0.25 -0.04 2.70 2.53 1f6fB1 LYS 17 H 0.15 0.02 0.00 -0.55 8.42 8.04 1f6fB1 LYS 17 HA 0.01 0.05 0.23 -0.75 4.32 3.86 1f6fB1 LYS 17 HB2 -0.09 -0.04 -0.24 -0.04 1.87 1.46 1f6fB1 LYS 17 HB3 0.23 0.34 0.17 -0.04 1.79 2.49 1f6fB1 LYS 17 HG2 -0.02 -0.00 0.17 -0.04 1.46 1.57 1f6fB1 LYS 17 HG3 -0.30 -0.04 0.03 -0.04 1.46 1.11 1f6fB1 LYS 17 HD2 -0.65 -0.05 0.03 -0.04 1.69 0.98 1f6fB1 LYS 17 HD3 -0.58 0.04 -0.01 -0.04 1.68 1.08 1f6fB1 LYS 17 HE2 -1.44 -0.04 0.05 -0.04 2.99 1.53 1f6fB1 LYS 17 HE3 -0.83 -0.07 0.06 -0.04 2.99 2.10 1f6fB1 GLU 18 H 0.14 -0.30 -0.00 -0.55 8.60 7.90 1f6fB1 GLU 18 HA 0.11 0.22 0.65 -0.75 4.29 4.50 1f6fB1 GLU 18 HB2 0.11 -0.08 -0.12 -0.04 2.09 1.95 1f6fB1 GLU 18 HB3 0.04 -0.03 -0.01 -0.04 1.99 1.95 1f6fB1 GLU 18 HG2 0.05 0.10 -0.01 -0.04 2.34 2.44 1f6fB1 GLU 18 HG3 0.24 0.14 -0.48 -0.04 2.34 2.19 1f6fB1 THR 19 H 0.13 -0.16 0.20 -0.55 8.28 7.90 1f6fB1 THR 19 HA 0.04 0.33 0.61 -0.75 4.39 4.62 1f6fB1 THR 19 HB -0.04 0.16 0.14 -0.04 4.32 4.54 1f6fB1 THR 19 HG23 0.09 -0.04 -0.28 -0.04 1.22 0.95 1f6fB1 PHE 20 H -0.17 0.49 0.32 -0.55 8.34 8.43 1f6fB1 PHE 20 HA -0.00 0.15 0.63 -0.75 4.62 4.64 1f6fB1 PHE 20 HB2 -0.15 0.08 -0.03 -0.04 3.15 3.00 1f6fB1 PHE 20 HB3 -0.16 0.01 -0.24 -0.04 3.06 2.63 1f6fB1 PHE 20 HD2 -0.33 0.02 -0.28 -0.04 7.28 6.64 1f6fB1 PHE 20 HE2 -0.90 0.04 -0.15 -0.04 7.38 6.32 1f6fB1 PHE 20 HZ -2.25 0.03 -0.12 -0.04 7.32 4.93 1f6fB1 THR 21 H 0.08 0.59 0.39 -0.55 8.28 8.79 1f6fB1 THR 21 HA -0.24 0.27 1.05 -0.75 4.39 4.72 1f6fB1 THR 21 HB -0.49 0.01 0.11 -0.04 4.32 3.91 1f6fB1 THR 21 HG23 -1.08 0.03 -0.07 -0.04 1.22 0.06 1f6fB1 CYS 22 H -0.36 0.40 0.38 -0.55 8.50 8.37 1f6fB1 CYS 22 HA -0.10 0.28 1.13 -0.75 4.58 5.14 1f6fB1 CYS 22 HB2 0.09 -0.07 -0.03 -0.04 2.97 2.92 1f6fB1 CYS 22 HB3 0.13 0.07 -0.01 -0.04 2.97 3.13 1f6fB1 TRP 23 H 0.36 0.47 0.35 -0.55 7.97 8.60 1f6fB1 TRP 23 HA -0.07 0.32 1.15 -0.75 4.62 5.26 1f6fB1 TRP 23 HB2 0.01 -0.09 0.11 -0.04 3.23 3.22 1f6fB1 TRP 23 HB3 -0.09 0.10 0.09 -0.04 3.23 3.29 1f6fB1 TRP 23 HD1 -0.17 0.20 -0.05 -0.04 7.22 7.16 1f6fB1 TRP 23 HE1 -0.07 0.12 -0.05 -0.04 10.20 10.17 1f6fB1 TRP 23 HE3 0.03 0.15 -0.11 -0.04 7.59 7.62 1f6fB1 TRP 23 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.33 1f6fB1 TRP 23 HZ3 0.02 -0.05 -0.17 -0.04 7.13 6.89 1f6fB1 TRP 23 HH2 0.02 -0.02 -0.06 -0.04 7.19 7.08 1f6fB1 TRP 24 H -0.20 0.63 0.35 -0.55 7.97 8.20 1f6fB1 TRP 24 HA 0.10 0.18 1.12 -0.75 4.62 5.27 1f6fB1 TRP 24 HB2 0.06 0.07 0.00 -0.04 3.23 3.33 1f6fB1 TRP 24 HB3 0.08 -0.07 -0.18 -0.04 3.23 3.02 1f6fB1 TRP 24 HD1 -0.07 -0.01 -0.48 -0.04 7.22 6.61 1f6fB1 TRP 24 HE1 -0.67 -0.03 -0.07 -0.04 10.20 9.39 1f6fB1 TRP 24 HE3 0.07 -0.01 -0.34 -0.04 7.59 7.28 1f6fB1 TRP 24 HZ2 -0.07 -0.02 -0.00 -0.04 7.44 7.30 1f6fB1 TRP 24 HZ3 0.14 0.03 -0.35 -0.04 7.13 6.91 1f6fB1 TRP 24 HH2 0.23 0.02 -0.05 -0.04 7.19 7.35 1f6fB1 ASN 25 H 0.30 0.77 0.34 -0.55 8.53 9.39 1f6fB1 ASN 25 HA 0.09 0.20 0.97 -0.75 4.76 5.27 1f6fB1 ASN 25 HB2 0.16 -0.06 0.15 -0.04 2.88 3.09 1f6fB1 ASN 25 HB3 0.11 0.10 0.03 -0.04 2.79 2.98 1f6fB1 ASN 25 HD21 0.06 -0.01 -0.06 -0.04 7.03 6.98 1f6fB1 ASN 25 HD22 0.14 -0.04 -0.05 -0.04 7.74 7.75 1f6fB1 PRO 26 HA 0.31 -0.02 0.43 -0.51 4.44 4.64 1f6fB1 PRO 26 HB2 0.13 0.05 -0.01 -0.04 2.28 2.40 1f6fB1 PRO 26 HB3 0.26 0.01 0.06 -0.04 2.02 2.31 1f6fB1 PRO 26 HG2 -0.03 0.03 0.07 -0.04 2.03 2.06 1f6fB1 PRO 26 HG3 -0.10 0.02 0.03 -0.04 2.03 1.93 1f6fB1 PRO 26 HD2 0.04 0.09 0.20 -0.04 3.68 3.98 1f6fB1 PRO 26 HD3 0.01 0.27 0.20 -0.04 3.65 4.09 1f6fB1 GLY 27 H 0.20 0.07 0.01 -0.55 8.43 8.17 1f6fB1 GLY 27 HA2 0.10 0.23 0.72 -0.51 4.01 4.54 1f6fB1 GLY 27 HA3 0.10 0.00 0.17 -0.51 4.01 3.77 1f6fB1 THR 28 H 0.06 0.14 0.06 -0.55 8.28 7.99 1f6fB1 THR 28 HA 0.05 -0.01 0.42 -0.75 4.39 4.10 1f6fB1 THR 28 HB 0.03 -0.02 0.00 -0.04 4.32 4.30 1f6fB1 THR 28 HG23 0.04 0.02 0.05 -0.04 1.22 1.29 1f6fB1 ASP 29 H 0.05 -0.09 0.24 -0.55 8.40 8.06 1f6fB1 ASP 29 HA 0.02 0.22 0.73 -0.75 4.63 4.85 1f6fB1 ASP 29 HB2 0.05 0.09 0.04 -0.04 2.71 2.85 1f6fB1 ASP 29 HB3 0.10 0.09 -0.19 -0.04 2.70 2.66 1f6fB1 GLY 30 H 0.03 -0.05 0.15 -0.55 8.43 8.02 1f6fB1 GLY 30 HA2 0.02 0.04 0.33 -0.51 4.01 3.88 1f6fB1 GLY 30 HA3 0.01 0.13 0.36 -0.51 4.01 4.00 1f6fB1 GLY 31 H 0.03 0.04 -0.29 -0.55 8.43 7.67 1f6fB1 GLY 31 HA2 0.03 -0.01 0.27 -0.51 4.01 3.79 1f6fB1 GLY 31 HA3 0.02 0.13 0.53 -0.51 4.01 4.18 1f6fB1 LEU 32 H 0.02 0.22 -0.46 -0.55 8.37 7.59 1f6fB1 LEU 32 HA 0.01 0.13 0.62 -0.75 4.35 4.35 1f6fB1 LEU 32 HB2 0.00 0.01 -0.04 -0.04 1.64 1.57 1f6fB1 LEU 32 HB3 0.00 -0.02 0.10 -0.04 1.64 1.68 1f6fB1 LEU 32 HG 0.01 0.05 -0.12 -0.04 1.64 1.54 1f6fB1 LEU 32 HD13 -0.00 0.02 -0.03 -0.04 0.93 0.88 1f6fB1 LEU 32 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1f6fB1 PRO 33 HA 0.05 0.05 0.51 -0.51 4.44 4.53 1f6fB1 PRO 33 HB2 0.03 0.03 0.00 -0.04 2.28 2.30 1f6fB1 PRO 33 HB3 0.03 0.03 0.11 -0.04 2.02 2.15 1f6fB1 PRO 33 HG2 0.01 -0.01 0.14 -0.04 2.03 2.13 1f6fB1 PRO 33 HG3 0.01 0.03 0.10 -0.04 2.03 2.14 1f6fB1 PRO 33 HD2 0.01 0.04 0.26 -0.04 3.68 3.95 1f6fB1 PRO 33 HD3 0.02 0.18 0.20 -0.04 3.65 4.01 1f6fB1 THR 34 H 0.10 0.17 0.20 -0.55 8.28 8.20 1f6fB1 THR 34 HA -0.06 0.32 1.02 -0.75 4.39 4.91 1f6fB1 THR 34 HB 0.06 -0.05 0.05 -0.04 4.32 4.34 1f6fB1 THR 34 HG23 -0.53 -0.00 -0.27 -0.04 1.22 0.38 1f6fB1 ASN 35 H -0.11 0.52 0.33 -0.55 8.53 8.72 1f6fB1 ASN 35 HA 0.10 0.18 1.15 -0.75 4.76 5.44 1f6fB1 ASN 35 HB2 -0.02 -0.02 0.07 -0.04 2.88 2.88 1f6fB1 ASN 35 HB3 -0.05 -0.02 0.12 -0.04 2.79 2.80 1f6fB1 ASN 35 HD21 -0.05 -0.00 -0.02 -0.04 7.03 6.92 1f6fB1 ASN 35 HD22 -0.04 -0.05 -0.12 -0.04 7.74 7.50 1f6fB1 TYR 36 H 0.31 0.14 0.23 -0.55 8.29 8.42 1f6fB1 TYR 36 HA -0.13 0.42 1.10 -0.75 4.56 5.19 1f6fB1 TYR 36 HB2 0.08 -0.06 0.08 -0.04 3.06 3.12 1f6fB1 TYR 36 HB3 -0.52 0.02 0.04 -0.04 2.98 2.49 1f6fB1 TYR 36 HD2 -0.10 0.01 -0.06 -0.04 7.15 6.96 1f6fB1 TYR 36 HE2 0.09 0.00 -0.04 -0.04 6.85 6.86 1f6fB1 SER 37 H -0.15 0.52 0.36 -0.55 8.46 8.64 1f6fB1 SER 37 HA 0.04 0.11 0.80 -0.75 4.49 4.69 1f6fB1 SER 37 HB2 0.04 0.02 0.00 -0.04 3.95 3.97 1f6fB1 SER 37 HB3 -0.02 0.05 -0.15 -0.04 3.93 3.76 1f6fB1 LEU 38 H 0.23 0.15 0.21 -0.55 8.37 8.41 1f6fB1 LEU 38 HA -0.08 0.33 1.08 -0.75 4.35 4.93 1f6fB1 LEU 38 HB2 -0.06 -0.00 -0.06 -0.04 1.64 1.47 1f6fB1 LEU 38 HB3 0.03 -0.11 0.09 -0.04 1.64 1.61 1f6fB1 LEU 38 HG 0.07 0.16 -0.05 -0.04 1.64 1.78 1f6fB1 LEU 38 HD13 0.22 -0.01 -0.22 -0.04 0.93 0.89 1f6fB1 LEU 38 HD23 0.18 -0.02 -0.32 -0.04 0.89 0.69 1f6fB1 THR 39 H 0.04 0.60 0.38 -0.55 8.28 8.75 1f6fB1 THR 39 HA 0.07 0.22 1.05 -0.75 4.39 4.97 1f6fB1 THR 39 HB -0.03 0.09 0.08 -0.04 4.32 4.41 1f6fB1 THR 39 HG23 -0.01 -0.03 -0.26 -0.04 1.22 0.89 1f6fB1 TYR 40 H -0.14 0.51 0.32 -0.55 8.29 8.43 1f6fB1 TYR 40 HA 0.07 0.28 1.05 -0.75 4.56 5.21 1f6fB1 TYR 40 HB2 0.22 0.06 0.00 -0.04 3.06 3.30 1f6fB1 TYR 40 HB3 0.21 -0.05 -0.33 -0.04 2.98 2.76 1f6fB1 TYR 40 HD2 0.21 -0.01 -0.42 -0.04 7.15 6.89 1f6fB1 TYR 40 HE2 0.04 0.07 -0.21 -0.04 6.85 6.72 1f6fB1 SER 41 H 0.21 0.61 0.44 -0.55 8.46 9.16 1f6fB1 SER 41 HA 0.01 0.39 1.03 -0.75 4.49 5.16 1f6fB1 SER 41 HB2 -0.02 -0.01 -0.10 -0.04 3.95 3.77 1f6fB1 SER 41 HB3 0.01 -0.04 0.13 -0.04 3.93 3.99 1f6fB1 LYS 42 H 0.07 0.34 0.29 -0.55 8.42 8.56 1f6fB1 LYS 42 HA -0.16 0.21 1.13 -0.75 4.32 4.74 1f6fB1 LYS 42 HB2 0.06 -0.02 -0.06 -0.04 1.87 1.81 1f6fB1 LYS 42 HB3 0.03 -0.01 0.07 -0.04 1.79 1.83 1f6fB1 LYS 42 HG2 -0.22 0.10 -0.07 -0.04 1.46 1.22 1f6fB1 LYS 42 HG3 -0.88 -0.00 0.00 -0.04 1.46 0.53 1f6fB1 LYS 42 HD2 -0.64 0.01 -0.05 -0.04 1.69 0.97 1f6fB1 LYS 42 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 1f6fB1 LYS 42 HE2 -0.09 0.04 -0.09 -0.04 2.99 2.82 1f6fB1 LYS 42 HE3 -0.03 -0.04 -0.08 -0.04 2.99 2.81 1f6fB1 GLU 43 H -0.10 0.52 0.25 -0.55 8.60 8.73 1f6fB1 GLU 43 HA 0.01 -0.03 0.44 -0.75 4.29 3.95 1f6fB1 GLU 43 HB2 0.02 0.05 0.20 -0.04 2.09 2.32 1f6fB1 GLU 43 HB3 -0.01 -0.07 0.25 -0.04 1.99 2.12 1f6fB1 GLU 43 HG2 0.03 0.06 -0.12 -0.04 2.34 2.26 1f6fB1 GLU 43 HG3 0.03 -0.01 0.04 -0.04 2.34 2.36 1f6fB1 GLY 44 H 0.01 0.10 0.13 -0.55 8.43 8.13 1f6fB1 GLY 44 HA2 0.02 -0.02 0.37 -0.51 4.01 3.86 1f6fB1 GLY 44 HA3 0.02 0.19 0.64 -0.51 4.01 4.35 1f6fB1 GLU 45 H 0.02 0.55 -0.33 -0.55 8.60 8.29 1f6fB1 GLU 45 HA 0.02 0.13 0.89 -0.75 4.29 4.57 1f6fB1 GLU 45 HB2 0.09 0.02 0.16 -0.04 2.09 2.32 1f6fB1 GLU 45 HB3 0.07 -0.03 -0.00 -0.04 1.99 1.99 1f6fB1 GLU 45 HG2 0.06 0.03 -0.11 -0.04 2.34 2.28 1f6fB1 GLU 45 HG3 0.05 0.04 -0.25 -0.04 2.34 2.13 1f6fB1 LYS 46 H -0.01 0.18 0.02 -0.55 8.42 8.06 1f6fB1 LYS 46 HA -0.03 0.09 0.42 -0.75 4.32 4.04 1f6fB1 LYS 46 HB2 -0.03 0.00 0.18 -0.04 1.87 1.98 1f6fB1 LYS 46 HB3 -0.03 0.01 0.17 -0.04 1.79 1.90 1f6fB1 LYS 46 HG2 -0.01 0.01 -0.02 -0.04 1.46 1.40 1f6fB1 LYS 46 HG3 -0.01 -0.00 -0.00 -0.04 1.46 1.41 1f6fB1 LYS 46 HD2 -0.01 0.00 0.03 -0.04 1.69 1.68 1f6fB1 LYS 46 HD3 -0.01 0.00 0.03 -0.04 1.68 1.66 1f6fB1 LYS 46 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1f6fB1 LYS 46 HE3 -0.00 -0.00 0.00 -0.04 2.99 2.95 1f6fB1 THR 47 H -0.08 0.73 -0.10 -0.55 8.28 8.28 1f6fB1 THR 47 HA -0.19 0.20 1.07 -0.75 4.39 4.71 1f6fB1 THR 47 HB -0.55 -0.01 -0.10 -0.04 4.32 3.62 1f6fB1 THR 47 HG23 -0.53 0.05 -0.07 -0.04 1.22 0.62 1f6fB1 THR 48 H -0.28 0.15 0.16 -0.55 8.28 7.75 1f6fB1 THR 48 HA -0.24 0.31 0.88 -0.75 4.39 4.59 1f6fB1 THR 48 HB -0.16 -0.04 0.09 -0.04 4.32 4.18 1f6fB1 THR 48 HG23 -0.10 0.01 -0.11 -0.04 1.22 0.98 1f6fB1 TYR 49 H -0.36 0.59 0.39 -0.55 8.29 8.35 1f6fB1 TYR 49 HA -0.18 0.18 0.96 -0.75 4.56 4.76 1f6fB1 TYR 49 HB2 -0.99 -0.00 -0.02 -0.04 3.06 2.01 1f6fB1 TYR 49 HB3 -0.22 0.01 0.13 -0.04 2.98 2.85 1f6fB1 TYR 49 HD2 -0.31 0.04 -0.03 -0.04 7.15 6.81 1f6fB1 TYR 49 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.74 1f6fB1 GLU 50 H 0.02 0.14 0.16 -0.55 8.60 8.38 1f6fB1 GLU 50 HA 0.01 0.20 0.90 -0.75 4.29 4.65 1f6fB1 GLU 50 HB2 0.01 -0.04 0.06 -0.04 2.09 2.08 1f6fB1 GLU 50 HB3 -0.01 0.00 0.06 -0.04 1.99 2.01 1f6fB1 GLU 50 HG2 0.07 -0.03 0.04 -0.04 2.34 2.38 1f6fB1 GLU 50 HG3 0.03 0.04 0.15 -0.04 2.34 2.53 1f6fB1 CYS 51 H -0.04 0.47 0.27 -0.55 8.50 8.65 1f6fB1 CYS 51 HA -0.28 0.07 0.31 -0.75 4.58 3.92 1f6fB1 CYS 51 HB2 -0.29 0.01 0.08 -0.04 2.97 2.73 1f6fB1 CYS 51 HB3 -0.85 -0.05 0.15 -0.04 2.97 2.18 1f6fB1 PRO 52 HA -0.34 0.17 0.70 -0.51 4.44 4.46 1f6fB1 PRO 52 HB2 -0.75 -0.06 0.13 -0.04 2.28 1.57 1f6fB1 PRO 52 HB3 -1.08 0.05 0.13 -0.04 2.02 1.08 1f6fB1 PRO 52 HG2 -0.91 0.18 0.15 -0.04 2.03 1.41 1f6fB1 PRO 52 HG3 -1.00 0.01 0.09 -0.04 2.03 1.08 1f6fB1 PRO 52 HD2 -1.10 0.04 0.15 -0.04 3.68 2.72 1f6fB1 PRO 52 HD3 -0.35 0.26 0.13 -0.04 3.65 3.65 1f6fB1 ASP 53 H -0.53 0.14 -0.22 -0.55 8.40 7.24 1f6fB1 ASP 53 HA -0.10 0.04 0.61 -0.75 4.63 4.44 1f6fB1 ASP 53 HB2 -0.08 0.22 -0.12 -0.04 2.71 2.69 1f6fB1 ASP 53 HB3 -0.12 0.17 0.12 -0.04 2.70 2.83 1f6fB1 TYR 54 H 0.12 0.19 0.14 -0.55 8.29 8.19 1f6fB1 TYR 54 HA -0.01 0.33 0.88 -0.75 4.56 5.01 1f6fB1 TYR 54 HB2 0.03 -0.03 0.07 -0.04 3.06 3.09 1f6fB1 TYR 54 HB3 0.07 0.05 0.17 -0.04 2.98 3.23 1f6fB1 TYR 54 HD2 0.18 0.09 0.06 -0.04 7.15 7.44 1f6fB1 TYR 54 HE2 0.09 0.00 0.01 -0.04 6.85 6.91 1f6fB1 LYS 55 H 0.06 -0.05 -0.08 -0.55 8.42 7.79 1f6fB1 LYS 55 HA 0.03 0.28 0.82 -0.75 4.32 4.70 1f6fB1 LYS 55 HB2 0.02 -0.07 0.13 -0.04 1.87 1.90 1f6fB1 LYS 55 HB3 0.01 0.07 -0.02 -0.04 1.79 1.81 1f6fB1 LYS 55 HG2 0.04 0.08 -0.06 -0.04 1.46 1.49 1f6fB1 LYS 55 HG3 0.08 -0.15 -0.02 -0.04 1.46 1.33 1f6fB1 LYS 55 HD2 0.03 -0.01 0.03 -0.04 1.69 1.71 1f6fB1 LYS 55 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 1f6fB1 LYS 55 HE2 0.03 0.03 -0.01 -0.04 2.99 2.99 1f6fB1 LYS 55 HE3 0.05 -0.02 0.00 -0.04 2.99 2.99 1f6fB1 THR 56 H -0.02 0.02 0.00 -0.55 8.28 7.74 1f6fB1 THR 56 HA -0.10 0.08 0.31 -0.75 4.39 3.93 1f6fB1 THR 56 HB -0.21 -0.03 0.02 -0.04 4.32 4.06 1f6fB1 THR 56 HG23 -0.56 0.02 -0.12 -0.04 1.22 0.52 1f6fB1 SER 57 H -0.08 0.05 -0.35 -0.55 8.46 7.54 1f6fB1 SER 57 HA -0.07 0.18 0.68 -0.75 4.49 4.53 1f6fB1 SER 57 HB2 -0.14 -0.03 -0.15 -0.04 3.95 3.59 1f6fB1 SER 57 HB3 -0.09 0.06 0.07 -0.04 3.93 3.93 1f6fB1 GLY 58 H -0.03 0.42 -0.52 -0.55 8.43 7.75 1f6fB1 GLY 58 HA2 -0.01 -0.00 0.31 -0.51 4.01 3.80 1f6fB1 GLY 58 HA3 0.02 0.12 0.51 -0.51 4.01 4.15 1f6fB1 PRO 59 HA -0.10 -0.05 0.45 -0.51 4.44 4.23 1f6fB1 PRO 59 HB2 -0.11 0.04 0.02 -0.04 2.28 2.19 1f6fB1 PRO 59 HB3 -0.06 -0.02 0.15 -0.04 2.02 2.05 1f6fB1 PRO 59 HG2 -0.05 0.09 0.07 -0.04 2.03 2.10 1f6fB1 PRO 59 HG3 -0.04 0.01 0.08 -0.04 2.03 2.04 1f6fB1 PRO 59 HD2 -0.00 0.16 0.20 -0.04 3.68 4.00 1f6fB1 PRO 59 HD3 -0.02 0.08 0.21 -0.04 3.65 3.88 1f6fB1 ASN 60 H -0.31 0.06 0.22 -0.55 8.53 7.96 1f6fB1 ASN 60 HA -1.77 -0.04 0.38 -0.75 4.76 2.58 1f6fB1 ASN 60 HB2 -0.50 0.15 -0.03 -0.04 2.88 2.45 1f6fB1 ASN 60 HB3 -1.44 0.08 0.30 -0.04 2.79 1.69 1f6fB1 ASN 60 HD21 -0.17 -0.05 0.03 -0.04 7.03 6.81 1f6fB1 ASN 60 HD22 -0.24 0.08 0.04 -0.04 7.74 7.58 1f6fB1 SER 61 H -0.42 0.19 -0.03 -0.55 8.46 7.66 1f6fB1 SER 61 HA -0.39 0.24 0.97 -0.75 4.49 4.56 1f6fB1 SER 61 HB2 -0.62 -0.06 0.02 -0.04 3.95 3.25 1f6fB1 SER 61 HB3 -0.12 0.16 -0.38 -0.04 3.93 3.55 1f6fB1 CYS 62 H -0.27 0.45 0.28 -0.55 8.50 8.42 1f6fB1 CYS 62 HA -0.17 0.22 0.87 -0.75 4.58 4.74 1f6fB1 CYS 62 HB2 0.08 0.02 -0.16 -0.04 2.97 2.88 1f6fB1 CYS 62 HB3 0.01 -0.04 0.02 -0.04 2.97 2.92 1f6fB1 PHE 63 H -0.20 0.60 0.27 -0.55 8.34 8.47 1f6fB1 PHE 63 HA -0.28 0.26 1.11 -0.75 4.62 4.96 1f6fB1 PHE 63 HB2 -0.18 -0.03 -0.04 -0.04 3.15 2.85 1f6fB1 PHE 63 HB3 -0.19 -0.08 0.10 -0.04 3.06 2.84 1f6fB1 PHE 63 HD2 -0.12 0.01 -0.09 -0.04 7.28 7.04 1f6fB1 PHE 63 HE2 -0.03 -0.03 -0.10 -0.04 7.38 7.18 1f6fB1 PHE 63 HZ -0.01 -0.03 -0.09 -0.04 7.32 7.15 1f6fB1 PHE 64 H -0.65 0.77 0.32 -0.55 8.34 8.23 1f6fB1 PHE 64 HA -0.60 0.11 0.90 -0.75 4.62 4.27 1f6fB1 PHE 64 HB2 -1.33 -0.05 0.15 -0.04 3.15 1.87 1f6fB1 PHE 64 HB3 -0.54 0.08 -0.11 -0.04 3.06 2.45 1f6fB1 PHE 64 HD2 -0.80 0.11 -0.12 -0.04 7.28 6.43 1f6fB1 PHE 64 HE2 -1.05 0.01 -0.16 -0.04 7.38 6.14 1f6fB1 PHE 64 HZ -0.41 -0.01 -0.19 -0.04 7.32 6.67 1f6fB1 SER 65 H -0.33 0.14 0.07 -0.55 8.46 7.80 1f6fB1 SER 65 HA -0.38 0.12 0.48 -0.75 4.49 3.95 1f6fB1 SER 65 HB2 0.02 -0.07 0.21 -0.04 3.95 4.06 1f6fB1 SER 65 HB3 0.04 0.07 0.11 -0.04 3.93 4.12 1f6fB1 LYS 66 H -0.02 0.12 0.17 -0.55 8.42 8.14 1f6fB1 LYS 66 HA -0.02 0.39 0.52 -0.75 4.32 4.46 1f6fB1 LYS 66 HB2 -0.04 -0.07 0.08 -0.04 1.87 1.80 1f6fB1 LYS 66 HB3 -0.05 0.08 0.09 -0.04 1.79 1.86 1f6fB1 LYS 66 HG2 0.00 0.12 0.02 -0.04 1.46 1.56 1f6fB1 LYS 66 HG3 0.02 -0.10 0.07 -0.04 1.46 1.41 1f6fB1 LYS 66 HD2 -0.03 -0.02 0.02 -0.04 1.69 1.62 1f6fB1 LYS 66 HD3 -0.05 0.05 0.03 -0.04 1.68 1.66 1f6fB1 LYS 66 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 1f6fB1 LYS 66 HE3 0.02 -0.04 -0.00 -0.04 2.99 2.93 1f6fB1 GLN 67 H -0.14 -0.02 -0.21 -0.55 8.47 7.55 1f6fB1 GLN 67 HA -0.20 0.15 0.52 -0.75 4.36 4.08 1f6fB1 GLN 67 HB2 -0.25 -0.01 0.07 -0.04 2.15 1.92 1f6fB1 GLN 67 HB3 -0.52 -0.08 0.04 -0.04 2.02 1.43 1f6fB1 GLN 67 HG2 -1.22 0.03 -0.29 -0.04 2.40 0.89 1f6fB1 GLN 67 HG3 -0.38 0.04 0.06 -0.04 2.39 2.07 1f6fB1 GLN 67 HE21 -0.12 -0.01 -0.00 -0.04 6.97 6.80 1f6fB1 GLN 67 HE22 -0.18 0.02 0.00 -0.04 7.69 7.49 1f6fB1 TYR 68 H -0.07 0.12 -0.39 -0.55 8.29 7.40 1f6fB1 TYR 68 HA 0.02 0.22 0.75 -0.75 4.56 4.80 1f6fB1 TYR 68 HB2 -0.08 -0.05 0.01 -0.04 3.06 2.89 1f6fB1 TYR 68 HB3 0.09 0.01 0.09 -0.04 2.98 3.13 1f6fB1 TYR 68 HD2 -0.12 -0.05 -0.01 -0.04 7.15 6.94 1f6fB1 TYR 68 HE2 -0.09 0.01 -0.01 -0.04 6.85 6.71 1f6fB1 THR 69 H 0.05 0.22 -0.31 -0.55 8.28 7.69 1f6fB1 THR 69 HA 0.27 0.10 0.82 -0.75 4.39 4.82 1f6fB1 THR 69 HB 0.06 0.16 0.06 -0.04 4.32 4.55 1f6fB1 THR 69 HG23 0.09 -0.08 -0.59 -0.04 1.22 0.59 1f6fB1 SER 70 H 0.28 0.23 0.10 -0.55 8.46 8.53 1f6fB1 SER 70 HA 0.06 0.18 0.75 -0.75 4.49 4.73 1f6fB1 SER 70 HB2 0.09 0.04 0.03 -0.04 3.95 4.07 1f6fB1 SER 70 HB3 0.08 0.06 -0.18 -0.04 3.93 3.85 1f6fB1 ILE 71 H -0.03 0.18 0.06 -0.55 8.25 7.92 1f6fB1 ILE 71 HA -0.16 0.14 1.05 -0.75 4.18 4.46 1f6fB1 ILE 71 HB -0.57 -0.16 0.05 -0.04 1.89 1.17 1f6fB1 ILE 71 HG12 -1.99 0.01 -0.24 -0.04 1.49 -0.77 1f6fB1 ILE 71 HG13 -1.50 0.06 -0.01 -0.04 1.21 -0.29 1f6fB1 ILE 71 HG23 -0.18 0.04 -0.21 -0.04 0.93 0.53 1f6fB1 ILE 71 HD13 -0.71 0.02 0.00 -0.04 0.88 0.15 1f6fB1 TRP 72 H -0.30 0.01 0.14 -0.55 7.97 7.28 1f6fB1 TRP 72 HA -0.09 -0.01 0.31 -0.75 4.62 4.08 1f6fB1 TRP 72 HB2 0.00 0.33 0.07 -0.04 3.23 3.58 1f6fB1 TRP 72 HB3 -0.02 -0.01 0.20 -0.04 3.23 3.37 1f6fB1 TRP 72 HD1 -0.11 -0.02 0.03 -0.04 7.22 7.08 1f6fB1 TRP 72 HE1 -0.13 0.03 0.01 -0.04 10.20 10.07 1f6fB1 TRP 72 HE3 0.08 0.07 -0.08 -0.04 7.59 7.62 1f6fB1 TRP 72 HZ2 -0.25 0.04 0.01 -0.04 7.44 7.20 1f6fB1 TRP 72 HZ3 0.26 0.01 -0.01 -0.04 7.13 7.34 1f6fB1 TRP 72 HH2 -0.13 0.04 0.01 -0.04 7.19 7.07 1f6fB1 LYS 73 H 0.04 0.03 -0.15 -0.55 8.42 7.78 1f6fB1 LYS 73 HA 0.07 0.13 0.65 -0.75 4.32 4.41 1f6fB1 LYS 73 HB2 0.02 0.03 -0.15 -0.04 1.87 1.74 1f6fB1 LYS 73 HB3 -0.08 0.01 -0.07 -0.04 1.79 1.61 1f6fB1 LYS 73 HG2 0.11 0.10 -0.49 -0.04 1.46 1.14 1f6fB1 LYS 73 HG3 0.02 0.01 -0.13 -0.04 1.46 1.32 1f6fB1 LYS 73 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1f6fB1 LYS 73 HD3 0.08 0.20 0.26 -0.04 1.68 2.18 1f6fB1 LYS 73 HE2 0.06 -0.07 -0.02 -0.04 2.99 2.92 1f6fB1 LYS 73 HE3 0.11 0.04 -0.04 -0.04 2.99 3.05 1f6fB1 ILE 74 H 0.04 0.14 0.13 -0.55 8.25 8.01 1f6fB1 ILE 74 HA 0.10 0.17 0.60 -0.75 4.18 4.30 1f6fB1 ILE 74 HB 0.09 -0.05 0.11 -0.04 1.89 2.00 1f6fB1 ILE 74 HG12 0.13 0.01 -0.15 -0.04 1.49 1.45 1f6fB1 ILE 74 HG13 0.10 -0.08 -0.14 -0.04 1.21 1.05 1f6fB1 ILE 74 HG23 0.17 -0.01 -0.22 -0.04 0.93 0.83 1f6fB1 ILE 74 HD13 0.12 0.01 -0.05 -0.04 0.88 0.92 1f6fB1 TYR 75 H 0.21 0.62 0.41 -0.55 8.29 8.98 1f6fB1 TYR 75 HA 0.05 0.22 1.01 -0.75 4.56 5.08 1f6fB1 TYR 75 HB2 -0.12 -0.00 0.16 -0.04 3.06 3.05 1f6fB1 TYR 75 HB3 -0.02 0.01 -0.04 -0.04 2.98 2.88 1f6fB1 TYR 75 HD2 -0.19 0.05 -0.04 -0.04 7.15 6.93 1f6fB1 TYR 75 HE2 -0.11 0.11 0.02 -0.04 6.85 6.83 1f6fB1 ILE 76 H 0.10 0.75 0.35 -0.55 8.25 8.89 1f6fB1 ILE 76 HA -0.27 0.25 0.92 -0.75 4.18 4.33 1f6fB1 ILE 76 HB -0.06 -0.08 0.14 -0.04 1.89 1.86 1f6fB1 ILE 76 HG12 -0.54 0.04 -0.16 -0.04 1.49 0.79 1f6fB1 ILE 76 HG13 -0.08 -0.03 -0.34 -0.04 1.21 0.72 1f6fB1 ILE 76 HG23 -0.29 0.00 -0.16 -0.04 0.93 0.44 1f6fB1 ILE 76 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.71 1f6fB1 ILE 77 H -0.05 0.60 0.26 -0.55 8.25 8.51 1f6fB1 ILE 77 HA 0.14 0.26 1.23 -0.75 4.18 5.05 1f6fB1 ILE 77 HB 0.07 0.00 0.03 -0.04 1.89 1.96 1f6fB1 ILE 77 HG12 0.18 -0.01 -0.45 -0.04 1.49 1.17 1f6fB1 ILE 77 HG13 0.07 0.13 -0.26 -0.04 1.21 1.11 1f6fB1 ILE 77 HG23 0.16 -0.00 -0.20 -0.04 0.93 0.84 1f6fB1 ILE 77 HD13 0.01 -0.01 -0.18 -0.04 0.88 0.65 1f6fB1 THR 78 H 0.07 0.60 0.35 -0.55 8.28 8.75 1f6fB1 THR 78 HA 0.01 0.25 0.87 -0.75 4.39 4.77 1f6fB1 THR 78 HB -0.00 0.17 -0.08 -0.04 4.32 4.37 1f6fB1 THR 78 HG23 -0.00 0.00 -0.29 -0.04 1.22 0.89 1f6fB1 VAL 79 H -0.04 0.23 0.11 -0.55 8.24 7.99 1f6fB1 VAL 79 HA -0.19 0.24 1.09 -0.75 4.13 4.51 1f6fB1 VAL 79 HB -0.12 0.01 -0.05 -0.04 2.12 1.92 1f6fB1 VAL 79 HG13 -0.60 -0.01 -0.26 -0.04 0.97 0.06 1f6fB1 VAL 79 HG23 -0.20 -0.01 -0.25 -0.04 0.95 0.45 1f6fB1 ASN 80 H -0.18 0.61 0.37 -0.55 8.53 8.79 1f6fB1 ASN 80 HA -0.10 0.24 1.03 -0.75 4.76 5.17 1f6fB1 ASN 80 HB2 -0.10 -0.04 0.11 -0.04 2.88 2.81 1f6fB1 ASN 80 HB3 -0.08 0.00 0.02 -0.04 2.79 2.69 1f6fB1 ASN 80 HD21 -0.04 -0.02 -0.13 -0.04 7.03 6.80 1f6fB1 ASN 80 HD22 -0.06 0.04 -0.09 -0.04 7.74 7.59 1f6fB1 ALA 81 H -0.14 0.53 0.35 -0.55 8.40 8.59 1f6fB1 ALA 81 HA -0.56 0.22 0.91 -0.75 4.34 4.16 1f6fB1 ALA 81 HB3 -0.32 -0.01 0.01 -0.04 1.41 1.05 1f6fB1 THR 82 H -0.29 0.48 0.25 -0.55 8.28 8.17 1f6fB1 THR 82 HA -0.11 0.30 1.29 -0.75 4.39 5.11 1f6fB1 THR 82 HB -0.10 -0.01 0.13 -0.04 4.32 4.30 1f6fB1 THR 82 HG23 -0.06 -0.00 -0.15 -0.04 1.22 0.97 1f6fB1 ASN 83 H -0.07 0.73 0.42 -0.55 8.53 9.08 1f6fB1 ASN 83 HA -0.04 0.21 0.80 -0.75 4.76 4.97 1f6fB1 ASN 83 HB2 -0.02 0.01 0.09 -0.04 2.88 2.92 1f6fB1 ASN 83 HB3 -0.05 0.06 -0.12 -0.04 2.79 2.65 1f6fB1 ASN 83 HD21 -0.02 -0.03 -0.15 -0.04 7.03 6.80 1f6fB1 ASN 83 HD22 -0.03 0.03 -0.09 -0.04 7.74 7.61 1f6fB1 GLN 84 H -0.02 0.23 0.16 -0.55 8.47 8.30 1f6fB1 GLN 84 HA -0.02 0.08 0.33 -0.75 4.36 4.01 1f6fB1 GLN 84 HB2 -0.01 0.02 0.19 -0.04 2.15 2.31 1f6fB1 GLN 84 HB3 -0.01 0.01 0.17 -0.04 2.02 2.14 1f6fB1 GLN 84 HG2 -0.01 -0.04 -0.02 -0.04 2.40 2.29 1f6fB1 GLN 84 HG3 -0.01 0.02 -0.13 -0.04 2.39 2.23 1f6fB1 GLN 84 HE21 -0.00 -0.00 0.04 -0.04 6.97 6.97 1f6fB1 GLN 84 HE22 -0.01 -0.01 0.07 -0.04 7.69 7.70 1f6fB1 MET 85 H -0.02 -0.00 -0.85 -0.55 8.47 7.05 1f6fB1 MET 85 HA -0.01 0.22 0.97 -0.75 4.52 4.94 1f6fB1 MET 85 HB2 -0.01 0.02 -0.09 -0.04 2.15 2.02 1f6fB1 MET 85 HB3 -0.01 -0.00 0.10 -0.04 2.03 2.08 1f6fB1 MET 85 HG2 -0.01 -0.14 -0.26 -0.04 2.63 2.18 1f6fB1 MET 85 HG3 -0.00 0.03 -0.07 -0.04 2.56 2.48 1f6fB1 MET 85 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.03 1f6fB1 GLY 86 H -0.03 0.59 0.19 -0.55 8.43 8.64 1f6fB1 GLY 86 HA2 -0.02 0.03 0.31 -0.51 4.01 3.81 1f6fB1 GLY 86 HA3 -0.02 0.14 0.64 -0.51 4.01 4.25 1f6fB1 SER 87 H -0.03 0.27 0.25 -0.55 8.46 8.40 1f6fB1 SER 87 HA -0.07 0.35 1.08 -0.75 4.49 5.10 1f6fB1 SER 87 HB2 -0.03 -0.05 0.07 -0.04 3.95 3.90 1f6fB1 SER 87 HB3 -0.05 0.01 -0.00 -0.04 3.93 3.85 1f6fB1 SER 88 H -0.07 0.55 0.37 -0.55 8.46 8.77 1f6fB1 SER 88 HA -0.02 0.14 0.87 -0.75 4.49 4.73 1f6fB1 SER 88 HB2 -0.02 0.03 -0.18 -0.04 3.95 3.75 1f6fB1 SER 88 HB3 -0.03 -0.00 0.09 -0.04 3.93 3.95 1f6fB1 SER 89 H -0.01 0.25 0.23 -0.55 8.46 8.37 1f6fB1 SER 89 HA -0.04 0.25 1.16 -0.75 4.49 5.11 1f6fB1 SER 89 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.94 1f6fB1 SER 89 HB3 -0.02 0.14 -0.01 -0.04 3.93 4.01 1f6fB1 SER 90 H -0.02 0.35 0.23 -0.55 8.46 8.47 1f6fB1 SER 90 HA 0.02 0.25 0.33 -0.75 4.49 4.33 1f6fB1 SER 90 HB2 0.00 0.00 0.17 -0.04 3.95 4.08 1f6fB1 SER 90 HB3 -0.00 -0.08 -0.00 -0.04 3.93 3.81 1f6fB1 ASP 91 H 0.03 0.12 0.19 -0.55 8.40 8.19 1f6fB1 ASP 91 HA 0.05 0.09 0.59 -0.75 4.63 4.61 1f6fB1 ASP 91 HB2 0.07 -0.05 0.10 -0.04 2.71 2.79 1f6fB1 ASP 91 HB3 0.09 0.03 0.12 -0.04 2.70 2.90 1f6fB1 PRO 92 HA 0.01 0.19 0.54 -0.51 4.44 4.66 1f6fB1 PRO 92 HB2 0.20 -0.04 0.03 -0.04 2.28 2.43 1f6fB1 PRO 92 HB3 -0.09 -0.03 -0.05 -0.04 2.02 1.82 1f6fB1 PRO 92 HG2 0.09 -0.01 0.03 -0.04 2.03 2.09 1f6fB1 PRO 92 HG3 0.03 0.06 -0.04 -0.04 2.03 2.03 1f6fB1 PRO 92 HD2 0.12 0.05 0.21 -0.04 3.68 4.02 1f6fB1 PRO 92 HD3 0.06 0.21 0.21 -0.04 3.65 4.09 1f6fB1 LEU 93 H -0.01 0.63 0.35 -0.55 8.37 8.80 1f6fB1 LEU 93 HA 0.16 0.16 0.94 -0.75 4.35 4.85 1f6fB1 LEU 93 HB2 0.06 0.21 0.07 -0.04 1.64 1.94 1f6fB1 LEU 93 HB3 0.05 -0.06 0.15 -0.04 1.64 1.74 1f6fB1 LEU 93 HG 0.08 -0.07 -0.48 -0.04 1.64 1.12 1f6fB1 LEU 93 HD13 0.15 0.00 0.06 -0.04 0.93 1.10 1f6fB1 LEU 93 HD23 0.10 -0.02 -0.36 -0.04 0.89 0.57 1f6fB1 TYR 94 H 0.36 0.21 0.16 -0.55 8.29 8.47 1f6fB1 TYR 94 HA 0.07 0.25 0.91 -0.75 4.56 5.04 1f6fB1 TYR 94 HB2 0.05 0.01 0.16 -0.04 3.06 3.24 1f6fB1 TYR 94 HB3 0.06 -0.04 0.00 -0.04 2.98 2.95 1f6fB1 TYR 94 HD2 0.05 0.02 -0.08 -0.04 7.15 7.11 1f6fB1 TYR 94 HE2 0.04 0.03 -0.08 -0.04 6.85 6.79 1f6fB1 VAL 95 H 0.08 0.53 0.31 -0.55 8.24 8.61 1f6fB1 VAL 95 HA 0.07 0.21 0.97 -0.75 4.13 4.63 1f6fB1 VAL 95 HB -0.14 -0.07 -0.05 -0.04 2.12 1.82 1f6fB1 VAL 95 HG13 -0.10 0.00 -0.23 -0.04 0.97 0.60 1f6fB1 VAL 95 HG23 0.03 0.07 -0.40 -0.04 0.95 0.61 1f6fB1 ASP 96 H 0.05 0.28 0.08 -0.55 8.40 8.26 1f6fB1 ASP 96 HA -0.04 0.38 0.91 -0.75 4.63 5.12 1f6fB1 ASP 96 HB2 0.10 0.04 -0.06 -0.04 2.71 2.76 1f6fB1 ASP 96 HB3 0.09 0.04 0.14 -0.04 2.70 2.92 1f6fB1 VAL 97 H -0.31 0.37 0.14 -0.55 8.24 7.88 1f6fB1 VAL 97 HA -0.43 0.09 0.25 -0.75 4.13 3.28 1f6fB1 VAL 97 HB -0.39 0.05 0.02 -0.04 2.12 1.75 1f6fB1 VAL 97 HG13 -0.32 0.00 -0.21 -0.04 0.97 0.40 1f6fB1 VAL 97 HG23 -1.41 0.03 -0.08 -0.04 0.95 -0.55 1f6fB1 THR 98 H -0.45 -0.02 -0.46 -0.55 8.28 6.80 1f6fB1 THR 98 HA -0.51 0.08 0.33 -0.75 4.39 3.54 1f6fB1 THR 98 HB -1.45 0.09 -0.07 -0.04 4.32 2.85 1f6fB1 THR 98 HG23 -0.38 0.03 0.04 -0.04 1.22 0.87 1f6fB1 TYR 99 H -0.35 0.46 -0.33 -0.55 8.29 7.52 1f6fB1 TYR 99 HA -0.10 0.24 1.01 -0.75 4.56 4.96 1f6fB1 TYR 99 HB2 -0.06 0.02 0.07 -0.04 3.06 3.05 1f6fB1 TYR 99 HB3 -0.10 0.11 0.21 -0.04 2.98 3.16 1f6fB1 TYR 99 HD2 -0.09 0.07 -0.04 -0.04 7.15 7.05 1f6fB1 TYR 99 HE2 -0.08 -0.00 -0.04 -0.04 6.85 6.68 1f6fB1 ILE 100 H -0.07 0.31 -0.15 -0.55 8.25 7.79 1f6fB1 ILE 100 HA 0.29 0.29 0.93 -0.75 4.18 4.93 1f6fB1 ILE 100 HB 0.08 0.14 0.19 -0.04 1.89 2.26 1f6fB1 ILE 100 HG12 -0.19 -0.00 0.00 -0.04 1.49 1.27 1f6fB1 ILE 100 HG13 -0.07 -0.06 -0.20 -0.04 1.21 0.83 1f6fB1 ILE 100 HG23 0.06 0.00 -0.15 -0.04 0.93 0.80 1f6fB1 ILE 100 HD13 -0.28 -0.03 -0.30 -0.04 0.88 0.24 1f6fB1 VAL 101 H 0.01 0.12 -0.12 -0.55 8.24 7.71 1f6fB1 VAL 101 HA 0.08 0.25 0.79 -0.75 4.13 4.50 1f6fB1 VAL 101 HB -0.07 -0.06 0.13 -0.04 2.12 2.08 1f6fB1 VAL 101 HG13 0.11 -0.00 -0.23 -0.04 0.97 0.80 1f6fB1 VAL 101 HG23 -0.14 -0.02 -0.02 -0.04 0.95 0.73 1f6fB1 GLU 102 H 0.13 0.48 0.24 -0.55 8.60 8.90 1f6fB1 GLU 102 HA 0.15 0.26 0.86 -0.75 4.29 4.81 1f6fB1 GLU 102 HB2 0.03 -0.03 -0.06 -0.04 2.09 1.99 1f6fB1 GLU 102 HB3 0.06 -0.09 0.13 -0.04 1.99 2.05 1f6fB1 GLU 102 HG2 0.03 -0.02 -0.11 -0.04 2.34 2.20 1f6fB1 GLU 102 HG3 0.07 0.18 -0.15 -0.04 2.34 2.39 1f6fB1 PRO 103 HA 0.08 0.10 0.63 -0.51 4.44 4.74 1f6fB1 PRO 103 HB2 0.02 0.13 0.10 -0.04 2.28 2.49 1f6fB1 PRO 103 HB3 0.12 -0.03 0.04 -0.04 2.02 2.11 1f6fB1 PRO 103 HG2 0.04 0.06 -0.05 -0.04 2.03 2.05 1f6fB1 PRO 103 HG3 0.06 -0.06 -0.14 -0.04 2.03 1.85 1f6fB1 PRO 103 HD2 0.06 0.46 0.21 -0.04 3.68 4.37 1f6fB1 PRO 103 HD3 0.13 0.00 -0.08 -0.04 3.65 3.66 1f6fB1 GLU 104 H 0.02 0.04 0.20 -0.55 8.60 8.31 1f6fB1 GLU 104 HA 0.03 0.10 0.63 -0.75 4.29 4.29 1f6fB1 GLU 104 HB2 0.01 -0.09 0.11 -0.04 2.09 2.08 1f6fB1 GLU 104 HB3 0.02 0.10 0.11 -0.04 1.99 2.18 1f6fB1 GLU 104 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 1f6fB1 GLU 104 HG3 0.02 -0.08 0.04 -0.04 2.34 2.28 1f6fB1 PRO 105 HA 0.03 0.09 0.46 -0.51 4.44 4.50 1f6fB1 PRO 105 HB2 0.03 0.06 0.01 -0.04 2.28 2.34 1f6fB1 PRO 105 HB3 0.02 0.11 -0.04 -0.04 2.02 2.08 1f6fB1 PRO 105 HG2 0.03 -0.00 0.01 -0.04 2.03 2.03 1f6fB1 PRO 105 HG3 0.02 0.02 -0.01 -0.04 2.03 2.01 1f6fB1 PRO 105 HD2 0.03 0.06 0.18 -0.04 3.68 3.90 1f6fB1 PRO 105 HD3 0.02 0.07 0.27 -0.04 3.65 3.97 1f6fB1 PRO 106 HA 0.16 0.09 0.38 -0.51 4.44 4.57 1f6fB1 PRO 106 HB2 -0.05 -0.04 -0.14 -0.04 2.28 2.01 1f6fB1 PRO 106 HB3 0.18 0.06 -0.09 -0.04 2.02 2.14 1f6fB1 PRO 106 HG2 -0.05 -0.02 -0.32 -0.04 2.03 1.60 1f6fB1 PRO 106 HG3 0.23 0.06 -0.14 -0.04 2.03 2.14 1f6fB1 PRO 106 HD2 0.00 0.14 0.11 -0.04 3.68 3.89 1f6fB1 PRO 106 HD3 0.03 0.09 0.22 -0.04 3.65 3.95 1f6fB1 ARG 107 H 0.14 0.78 0.28 -0.55 8.46 9.11 1f6fB1 ARG 107 HA 0.06 0.13 0.78 -0.75 4.34 4.56 1f6fB1 ARG 107 HB2 0.04 -0.11 0.13 -0.04 1.90 1.93 1f6fB1 ARG 107 HB3 0.05 0.09 -0.21 -0.04 1.80 1.68 1f6fB1 ARG 107 HG2 0.06 0.13 -0.15 -0.04 1.67 1.67 1f6fB1 ARG 107 HG3 0.04 -0.04 -0.20 -0.04 1.67 1.42 1f6fB1 ARG 107 HD2 0.03 -0.05 -0.03 -0.04 3.22 3.13 1f6fB1 ARG 107 HD3 0.03 -0.05 -0.03 -0.04 3.22 3.13 1f6fB1 ASN 108 H 0.05 0.11 0.15 -0.55 8.53 8.29 1f6fB1 ASN 108 HA 0.04 0.02 0.35 -0.75 4.76 4.41 1f6fB1 ASN 108 HB2 0.04 0.16 -0.05 -0.04 2.88 2.99 1f6fB1 ASN 108 HB3 0.02 0.02 0.19 -0.04 2.79 2.97 1f6fB1 ASN 108 HD21 0.01 -0.02 -0.03 -0.04 7.03 6.95 1f6fB1 ASN 108 HD22 0.00 0.03 -0.03 -0.04 7.74 7.69 1f6fB1 LEU 109 H 0.06 0.03 -0.01 -0.55 8.37 7.90 1f6fB1 LEU 109 HA 0.16 0.30 0.66 -0.75 4.35 4.72 1f6fB1 LEU 109 HB2 0.07 -0.03 -0.05 -0.04 1.64 1.59 1f6fB1 LEU 109 HB3 0.06 -0.02 0.07 -0.04 1.64 1.71 1f6fB1 LEU 109 HG 0.08 -0.06 -0.23 -0.04 1.64 1.39 1f6fB1 LEU 109 HD13 0.15 0.02 -0.14 -0.04 0.93 0.92 1f6fB1 LEU 109 HD23 0.02 -0.00 -0.18 -0.04 0.89 0.69 1f6fB1 THR 110 H 0.08 0.59 0.36 -0.55 8.28 8.77 1f6fB1 THR 110 HA 0.03 0.10 0.89 -0.75 4.39 4.65 1f6fB1 THR 110 HB -0.02 -0.02 -0.01 -0.04 4.32 4.23 1f6fB1 THR 110 HG23 -0.00 0.06 -0.33 -0.04 1.22 0.91 1f6fB1 LEU 111 H 0.03 0.18 0.13 -0.55 8.37 8.17 1f6fB1 LEU 111 HA 0.05 0.27 1.01 -0.75 4.35 4.93 1f6fB1 LEU 111 HB2 0.05 0.03 0.07 -0.04 1.64 1.75 1f6fB1 LEU 111 HB3 0.06 -0.01 -0.14 -0.04 1.64 1.51 1f6fB1 LEU 111 HG 0.08 -0.02 -0.27 -0.04 1.64 1.39 1f6fB1 LEU 111 HD13 0.11 0.01 -0.27 -0.04 0.93 0.73 1f6fB1 LEU 111 HD23 0.07 0.01 -0.21 -0.04 0.89 0.72 1f6fB1 GLU 112 H 0.09 0.51 0.26 -0.55 8.60 8.92 1f6fB1 GLU 112 HA 0.04 0.15 0.96 -0.75 4.29 4.68 1f6fB1 GLU 112 HB2 0.06 -0.01 -0.09 -0.04 2.09 2.01 1f6fB1 GLU 112 HB3 0.22 0.07 0.05 -0.04 1.99 2.29 1f6fB1 GLU 112 HG2 0.08 0.13 -0.17 -0.04 2.34 2.33 1f6fB1 GLU 112 HG3 0.06 -0.05 0.07 -0.04 2.34 2.38 1f6fB1 VAL 113 H 0.01 0.15 0.17 -0.55 8.24 8.01 1f6fB1 VAL 113 HA -0.08 0.14 0.95 -0.75 4.13 4.39 1f6fB1 VAL 113 HB -0.04 -0.00 0.14 -0.04 2.12 2.18 1f6fB1 VAL 113 HG13 -0.09 0.00 -0.07 -0.04 0.97 0.77 1f6fB1 VAL 113 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.83 1f6fB1 LYS 114 H -0.40 0.58 0.31 -0.55 8.42 8.36 1f6fB1 LYS 114 HA -1.38 0.06 0.27 -0.75 4.32 2.52 1f6fB1 LYS 114 HB2 -0.27 -0.08 -0.07 -0.04 1.87 1.41 1f6fB1 LYS 114 HB3 -0.20 0.11 0.19 -0.04 1.79 1.85 1f6fB1 LYS 114 HG2 -0.27 -0.05 0.62 -0.04 1.46 1.72 1f6fB1 LYS 114 HG3 -0.17 0.16 -0.95 -0.04 1.46 0.46 1f6fB1 LYS 114 HD2 -0.09 -0.05 -0.68 -0.04 1.69 0.83 1f6fB1 LYS 114 HD3 -0.03 -0.03 -2.67 -0.04 1.68 -1.10 1f6fB1 LYS 114 HE2 -0.03 0.03 0.21 -0.04 2.99 3.16 1f6fB1 LYS 114 HE3 -0.03 0.20 -0.02 -0.04 2.99 3.10 1f6fB1 LYS 119 HA 0.01 -0.05 0.15 -0.75 4.32 3.67 1f6fB1 LYS 119 HB2 0.01 -0.00 0.09 -0.04 1.87 1.93 1f6fB1 LYS 119 HB3 0.03 -0.03 0.19 -0.04 1.79 1.94 1f6fB1 LYS 119 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1f6fB1 LYS 119 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 1f6fB1 LYS 119 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1f6fB1 LYS 119 HD3 0.02 -0.01 0.07 -0.04 1.68 1.72 1f6fB1 LYS 119 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 1f6fB1 LYS 119 HE3 0.01 0.00 0.01 -0.04 2.99 2.98 1f6fB1 LYS 120 H 0.04 0.03 0.10 -0.55 8.42 8.04 1f6fB1 LYS 120 HA 0.05 0.04 0.49 -0.75 4.32 4.14 1f6fB1 LYS 120 HB2 0.06 -0.04 0.11 -0.04 1.87 1.96 1f6fB1 LYS 120 HB3 0.10 -0.02 0.06 -0.04 1.79 1.89 1f6fB1 LYS 120 HG2 0.15 0.17 -0.14 -0.04 1.46 1.60 1f6fB1 LYS 120 HG3 0.09 -0.04 0.10 -0.04 1.46 1.57 1f6fB1 LYS 120 HD2 0.07 -0.04 0.02 -0.04 1.69 1.70 1f6fB1 LYS 120 HD3 0.10 -0.04 -0.02 -0.04 1.68 1.68 1f6fB1 LYS 120 HE2 0.29 0.06 0.00 -0.04 2.99 3.30 1f6fB1 LYS 120 HE3 0.13 0.04 0.05 -0.04 2.99 3.18 1f6fB1 THR 121 H 0.06 0.10 0.18 -0.55 8.28 8.07 1f6fB1 THR 121 HA -0.04 0.17 0.73 -0.75 4.39 4.50 1f6fB1 THR 121 HB -0.02 0.08 -0.02 -0.04 4.32 4.32 1f6fB1 THR 121 HG23 0.03 -0.00 0.04 -0.04 1.22 1.24 1f6fB1 TYR 122 H -0.29 0.20 0.20 -0.55 8.29 7.85 1f6fB1 TYR 122 HA -0.17 0.12 0.58 -0.75 4.56 4.35 1f6fB1 TYR 122 HB2 -0.79 0.12 -0.03 -0.04 3.06 2.32 1f6fB1 TYR 122 HB3 -0.33 0.09 -0.21 -0.04 2.98 2.49 1f6fB1 TYR 122 HD2 -0.25 0.06 -0.38 -0.04 7.15 6.55 1f6fB1 TYR 122 HE2 -0.35 0.02 -0.08 -0.04 6.85 6.41 1f6fB1 LEU 123 H -0.05 0.55 0.28 -0.55 8.37 8.60 1f6fB1 LEU 123 HA -0.03 0.18 0.95 -0.75 4.35 4.70 1f6fB1 LEU 123 HB2 -0.05 -0.02 -0.02 -0.04 1.64 1.51 1f6fB1 LEU 123 HB3 -0.00 -0.07 0.13 -0.04 1.64 1.65 1f6fB1 LEU 123 HG 0.10 0.01 -0.33 -0.04 1.64 1.38 1f6fB1 LEU 123 HD13 0.04 0.04 -0.12 -0.04 0.93 0.85 1f6fB1 LEU 123 HD23 0.00 -0.01 -0.18 -0.04 0.89 0.66 1f6fB1 TRP 124 H 0.18 0.57 0.29 -0.55 7.97 8.47 1f6fB1 TRP 124 HA 0.05 0.28 1.11 -0.75 4.62 5.30 1f6fB1 TRP 124 HB2 0.02 0.04 -0.03 -0.04 3.23 3.22 1f6fB1 TRP 124 HB3 -0.02 -0.04 0.18 -0.04 3.23 3.31 1f6fB1 TRP 124 HD1 0.02 0.15 -0.18 -0.04 7.22 7.17 1f6fB1 TRP 124 HE1 -0.03 -0.06 -0.15 -0.04 10.20 9.92 1f6fB1 TRP 124 HE3 -0.02 0.02 -0.08 -0.04 7.59 7.47 1f6fB1 TRP 124 HZ2 -0.03 -0.03 -0.07 -0.04 7.44 7.28 1f6fB1 TRP 124 HZ3 -0.01 -0.03 -0.06 -0.04 7.13 7.00 1f6fB1 TRP 124 HH2 -0.01 -0.03 -0.05 -0.04 7.19 7.06 1f6fB1 VAL 125 H 0.32 0.54 0.29 -0.55 8.24 8.84 1f6fB1 VAL 125 HA 0.11 0.21 0.78 -0.75 4.13 4.47 1f6fB1 VAL 125 HB 0.56 -0.05 -0.03 -0.04 2.12 2.55 1f6fB1 VAL 125 HG13 0.29 0.01 -0.13 -0.04 0.97 1.10 1f6fB1 VAL 125 HG23 0.25 0.01 -0.14 -0.04 0.95 1.02 1f6fB1 LYS 126 H 0.06 0.41 0.35 -0.55 8.42 8.69 1f6fB1 LYS 126 HA -0.53 0.20 0.93 -0.75 4.32 4.16 1f6fB1 LYS 126 HB2 -0.37 0.01 0.07 -0.04 1.87 1.55 1f6fB1 LYS 126 HB3 -0.34 0.04 0.00 -0.04 1.79 1.45 1f6fB1 LYS 126 HG2 -0.67 0.03 0.12 -0.04 1.46 0.90 1f6fB1 LYS 126 HG3 -1.21 -0.00 -0.20 -0.04 1.46 0.00 1f6fB1 LYS 126 HD2 -0.68 -0.02 -0.06 -0.04 1.69 0.88 1f6fB1 LYS 126 HD3 -0.44 0.02 -0.02 -0.04 1.68 1.19 1f6fB1 LYS 126 HE2 -0.50 -0.01 -0.04 -0.04 2.99 2.39 1f6fB1 LYS 126 HE3 -1.90 -0.01 -0.07 -0.04 2.99 0.98 1f6fB1 TRP 127 H -0.79 0.73 0.38 -0.55 7.97 7.74 1f6fB1 TRP 127 HA -0.09 0.30 0.57 -0.75 4.62 4.65 1f6fB1 TRP 127 HB2 -0.07 0.01 -0.02 -0.04 3.23 3.10 1f6fB1 TRP 127 HB3 -0.07 -0.03 -0.29 -0.04 3.23 2.79 1f6fB1 TRP 127 HD1 -0.32 -0.00 -0.39 -0.04 7.22 6.46 1f6fB1 TRP 127 HE1 -1.98 0.04 -0.20 -0.04 10.20 8.01 1f6fB1 TRP 127 HE3 -0.06 -0.07 -0.54 -0.04 7.59 6.88 1f6fB1 TRP 127 HZ2 -0.17 0.17 -0.19 -0.04 7.44 7.21 1f6fB1 TRP 127 HZ3 0.06 -0.08 -0.38 -0.04 7.13 6.69 1f6fB1 TRP 127 HH2 0.03 -0.01 -0.42 -0.04 7.19 6.75 1f6fB1 SER 128 H 0.21 0.59 0.28 -0.55 8.46 8.99 1f6fB1 SER 128 HA -0.05 0.16 0.85 -0.75 4.49 4.70 1f6fB1 SER 128 HB2 0.02 0.04 0.07 -0.04 3.95 4.03 1f6fB1 SER 128 HB3 -0.04 -0.01 -0.07 -0.04 3.93 3.78 1f6fB1 PRO 129 HA 0.27 0.07 0.43 -0.51 4.44 4.70 1f6fB1 PRO 129 HB2 0.05 0.12 0.04 -0.04 2.28 2.45 1f6fB1 PRO 129 HB3 0.29 -0.01 0.06 -0.04 2.02 2.32 1f6fB1 PRO 129 HG2 0.05 0.06 0.02 -0.04 2.03 2.13 1f6fB1 PRO 129 HG3 0.10 -0.02 0.07 -0.04 2.03 2.13 1f6fB1 PRO 129 HD2 0.04 0.07 0.23 -0.04 3.68 3.97 1f6fB1 PRO 129 HD3 0.13 0.15 0.15 -0.04 3.65 4.04 1f6fB1 PRO 130 HA 0.03 0.07 0.39 -0.51 4.44 4.41 1f6fB1 PRO 130 HB2 -0.05 -0.14 -0.04 -0.04 2.28 2.00 1f6fB1 PRO 130 HB3 0.00 0.00 0.05 -0.04 2.02 2.03 1f6fB1 PRO 130 HG2 -0.01 0.05 -0.01 -0.04 2.03 2.02 1f6fB1 PRO 130 HG3 0.04 0.37 -0.32 -0.04 2.03 2.08 1f6fB1 PRO 130 HD2 -0.03 0.05 0.12 -0.04 3.68 3.77 1f6fB1 PRO 130 HD3 0.13 0.11 0.09 -0.04 3.65 3.94 1f6fB1 THR 131 H 0.01 0.10 0.14 -0.55 8.28 7.98 1f6fB1 THR 131 HA -0.00 0.17 0.35 -0.75 4.39 4.15 1f6fB1 THR 131 HB 0.00 0.01 -0.01 -0.04 4.32 4.28 1f6fB1 THR 131 HG23 0.01 0.01 0.04 -0.04 1.22 1.24 1f6fB1 ILE 132 H -0.01 0.00 -0.13 -0.55 8.25 7.56 1f6fB1 ILE 132 HA -0.00 0.03 0.24 -0.75 4.18 3.69 1f6fB1 ILE 132 HB -0.01 0.06 -0.19 -0.04 1.89 1.70 1f6fB1 ILE 132 HG12 -0.03 0.01 -0.08 -0.04 1.49 1.34 1f6fB1 ILE 132 HG13 0.00 0.04 -0.03 -0.04 1.21 1.19 1f6fB1 ILE 132 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 1f6fB1 ILE 132 HD13 0.00 0.03 0.07 -0.04 0.88 0.94 1f6fB1 THR 133 H -0.12 0.25 -0.65 -0.55 8.28 7.21 1f6fB1 THR 133 HA -0.23 0.13 0.86 -0.75 4.39 4.40 1f6fB1 THR 133 HB -1.40 -0.04 -0.11 -0.04 4.32 2.73 1f6fB1 THR 133 HG23 -0.58 -0.02 -0.07 -0.04 1.22 0.51 1f6fB1 ASP 134 H 0.08 0.24 0.14 -0.55 8.40 8.30 1f6fB1 ASP 134 HA 0.05 0.11 0.50 -0.75 4.63 4.54 1f6fB1 ASP 134 HB2 0.10 0.12 0.13 -0.04 2.71 3.02 1f6fB1 ASP 134 HB3 0.26 -0.02 0.25 -0.04 2.70 3.14 1f6fB1 VAL 135 H 0.04 0.52 0.27 -0.55 8.24 8.52 1f6fB1 VAL 135 HA 0.15 0.28 0.63 -0.75 4.13 4.43 1f6fB1 VAL 135 HB 0.06 0.03 0.11 -0.04 2.12 2.29 1f6fB1 VAL 135 HG13 0.09 0.02 -0.01 -0.04 0.97 1.03 1f6fB1 VAL 135 HG23 0.09 0.03 -0.17 -0.04 0.95 0.85 1f6fB1 LYS 136 H 0.06 0.10 0.01 -0.55 8.42 8.03 1f6fB1 LYS 136 HA 0.04 0.12 0.37 -0.75 4.32 4.10 1f6fB1 LYS 136 HB2 0.03 0.03 0.06 -0.04 1.87 1.95 1f6fB1 LYS 136 HB3 0.03 0.02 0.12 -0.04 1.79 1.92 1f6fB1 LYS 136 HG2 0.04 -0.09 0.03 -0.04 1.46 1.40 1f6fB1 LYS 136 HG3 0.04 0.06 -0.21 -0.04 1.46 1.31 1f6fB1 LYS 136 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 1f6fB1 LYS 136 HD3 0.02 0.03 0.00 -0.04 1.68 1.69 1f6fB1 LYS 136 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1f6fB1 LYS 136 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1f6fB1 THR 137 H 0.10 0.04 -0.29 -0.55 8.28 7.58 1f6fB1 THR 137 HA 0.07 0.17 0.67 -0.75 4.39 4.55 1f6fB1 THR 137 HB 0.09 0.04 0.10 -0.04 4.32 4.50 1f6fB1 THR 137 HG23 0.04 -0.01 -0.01 -0.04 1.22 1.20 1f6fB1 GLY 138 H 0.13 0.23 -0.31 -0.55 8.43 7.93 1f6fB1 GLY 138 HA2 0.08 0.11 0.31 -0.51 4.01 4.01 1f6fB1 GLY 138 HA3 0.10 0.13 0.69 -0.51 4.01 4.42 1f6fB1 TRP 139 H 0.34 0.01 -0.15 -0.55 7.97 7.63 1f6fB1 TRP 139 HA 0.06 0.08 0.46 -0.75 4.62 4.47 1f6fB1 TRP 139 HB2 0.05 -0.03 0.07 -0.04 3.23 3.27 1f6fB1 TRP 139 HB3 0.08 0.02 0.15 -0.04 3.23 3.44 1f6fB1 TRP 139 HD1 0.11 -0.03 -0.07 -0.04 7.22 7.18 1f6fB1 TRP 139 HE1 -0.06 0.33 0.08 -0.04 10.20 10.51 1f6fB1 TRP 139 HE3 0.08 0.02 0.02 -0.04 7.59 7.67 1f6fB1 TRP 139 HZ2 -0.28 -0.00 0.04 -0.04 7.44 7.16 1f6fB1 TRP 139 HZ3 0.23 -0.01 0.02 -0.04 7.13 7.32 1f6fB1 TRP 139 HH2 -0.17 -0.04 0.02 -0.04 7.19 6.96 1f6fB1 PHE 140 H 0.31 0.30 -0.03 -0.55 8.34 8.37 1f6fB1 PHE 140 HA -0.20 0.11 0.67 -0.75 4.62 4.45 1f6fB1 PHE 140 HB2 0.11 -0.04 -0.14 -0.04 3.15 3.04 1f6fB1 PHE 140 HB3 0.04 -0.06 -0.42 -0.04 3.06 2.59 1f6fB1 PHE 140 HD2 0.01 0.07 -0.28 -0.04 7.28 7.04 1f6fB1 PHE 140 HE2 -0.03 -0.04 -0.24 -0.04 7.38 7.02 1f6fB1 PHE 140 HZ -0.03 0.03 -0.13 -0.04 7.32 7.15 1f6fB1 THR 141 H -0.26 0.19 0.14 -0.55 8.28 7.79 1f6fB1 THR 141 HA 0.03 0.18 0.79 -0.75 4.39 4.63 1f6fB1 THR 141 HB -0.10 0.11 -0.05 -0.04 4.32 4.23 1f6fB1 THR 141 HG23 -0.16 -0.03 0.08 -0.04 1.22 1.07 1f6fB1 MET 142 H 0.10 0.22 0.11 -0.55 8.47 8.36 1f6fB1 MET 142 HA -0.00 0.24 1.10 -0.75 4.52 5.10 1f6fB1 MET 142 HB2 -0.00 -0.02 -0.01 -0.04 2.15 2.07 1f6fB1 MET 142 HB3 -0.48 0.10 -0.11 -0.04 2.03 1.49 1f6fB1 MET 142 HG2 0.44 -0.11 -0.44 -0.04 2.63 2.48 1f6fB1 MET 142 HG3 0.02 -0.02 -0.15 -0.04 2.56 2.37 1f6fB1 MET 142 HE3 -0.11 -0.01 -0.08 -0.04 2.10 1.86 1f6fB1 GLU 143 H -0.26 0.78 0.34 -0.55 8.60 8.92 1f6fB1 GLU 143 HA -0.13 0.26 0.70 -0.75 4.29 4.36 1f6fB1 GLU 143 HB2 -0.22 0.13 -0.01 -0.04 2.09 1.94 1f6fB1 GLU 143 HB3 0.04 -0.04 -0.08 -0.04 1.99 1.86 1f6fB1 GLU 143 HG2 -0.04 -0.09 -0.07 -0.04 2.34 2.09 1f6fB1 GLU 143 HG3 -0.14 -0.03 -0.27 -0.04 2.34 1.87 1f6fB1 TYR 144 H 0.01 0.50 0.26 -0.55 8.29 8.51 1f6fB1 TYR 144 HA 0.22 0.28 1.18 -0.75 4.56 5.47 1f6fB1 TYR 144 HB2 0.31 0.03 -0.07 -0.04 3.06 3.29 1f6fB1 TYR 144 HB3 0.06 -0.00 -0.01 -0.04 2.98 2.99 1f6fB1 TYR 144 HD2 0.18 0.09 -0.26 -0.04 7.15 7.12 1f6fB1 TYR 144 HE2 0.21 0.02 -0.23 -0.04 6.85 6.81 1f6fB1 GLU 145 H 0.17 0.68 0.38 -0.55 8.60 9.28 1f6fB1 GLU 145 HA 0.07 0.13 0.98 -0.75 4.29 4.73 1f6fB1 GLU 145 HB2 -0.35 0.00 -0.01 -0.04 2.09 1.69 1f6fB1 GLU 145 HB3 -0.05 -0.01 -0.12 -0.04 1.99 1.77 1f6fB1 GLU 145 HG2 0.12 0.00 -0.11 -0.04 2.34 2.30 1f6fB1 GLU 145 HG3 0.39 -0.00 -0.09 -0.04 2.34 2.60 1f6fB1 ILE 146 H -0.02 0.60 0.35 -0.55 8.25 8.63 1f6fB1 ILE 146 HA -0.00 0.26 1.09 -0.75 4.18 4.77 1f6fB1 ILE 146 HB -0.05 0.05 0.04 -0.04 1.89 1.89 1f6fB1 ILE 146 HG12 -0.15 0.06 0.05 -0.04 1.49 1.41 1f6fB1 ILE 146 HG13 0.10 -0.04 -0.17 -0.04 1.21 1.06 1f6fB1 ILE 146 HG23 -0.41 -0.01 -0.22 -0.04 0.93 0.24 1f6fB1 ILE 146 HD13 0.21 -0.01 -0.17 -0.04 0.88 0.86 1f6fB1 ARG 147 H -0.10 0.66 0.30 -0.55 8.46 8.77 1f6fB1 ARG 147 HA -0.04 0.36 0.99 -0.75 4.34 4.90 1f6fB1 ARG 147 HB2 -0.37 -0.01 -0.08 -0.04 1.90 1.39 1f6fB1 ARG 147 HB3 -0.52 -0.03 -0.18 -0.04 1.80 1.03 1f6fB1 ARG 147 HG2 -1.75 0.00 -0.11 -0.04 1.67 -0.23 1f6fB1 ARG 147 HG3 -1.11 -0.05 -0.04 -0.04 1.67 0.43 1f6fB1 ARG 147 HD2 -2.02 -0.01 -0.15 -0.04 3.22 1.00 1f6fB1 ARG 147 HD3 -2.26 0.00 -0.15 -0.04 3.22 0.78 1f6fB1 LEU 148 H 0.19 0.50 0.33 -0.55 8.37 8.84 1f6fB1 LEU 148 HA 0.43 0.35 0.93 -0.75 4.35 5.31 1f6fB1 LEU 148 HB2 0.22 -0.04 0.05 -0.04 1.64 1.83 1f6fB1 LEU 148 HB3 0.18 0.01 -0.06 -0.04 1.64 1.74 1f6fB1 LEU 148 HG 0.22 0.02 -0.07 -0.04 1.64 1.77 1f6fB1 LEU 148 HD13 0.11 -0.02 -0.20 -0.04 0.93 0.78 1f6fB1 LEU 148 HD23 0.13 -0.02 -0.17 -0.04 0.89 0.79 1f6fB1 LYS 149 H 0.16 0.46 0.31 -0.55 8.42 8.79 1f6fB1 LYS 149 HA 0.11 0.05 0.42 -0.75 4.32 4.15 1f6fB1 LYS 149 HB2 -0.33 0.10 0.12 -0.04 1.87 1.72 1f6fB1 LYS 149 HB3 -0.35 0.01 -0.12 -0.04 1.79 1.29 1f6fB1 LYS 149 HG2 -1.59 -0.09 -0.23 -0.04 1.46 -0.49 1f6fB1 LYS 149 HG3 -0.64 0.10 -0.52 -0.04 1.46 0.37 1f6fB1 LYS 149 HD2 -0.70 -0.02 -0.42 -0.04 1.69 0.52 1f6fB1 LYS 149 HD3 -1.98 -0.11 -0.47 -0.04 1.68 -0.92 1f6fB1 LYS 149 HE2 -0.76 -0.01 -0.25 -0.04 2.99 1.92 1f6fB1 LYS 149 HE3 -1.32 -0.08 -0.20 -0.04 2.99 1.35 1f6fB1 PRO 150 HA -0.56 0.35 0.78 -0.51 4.44 4.50 1f6fB1 PRO 150 HB2 -0.29 -0.04 -0.02 -0.04 2.28 1.89 1f6fB1 PRO 150 HB3 -0.68 0.01 0.07 -0.04 2.02 1.38 1f6fB1 PRO 150 HG2 -0.20 0.04 -0.11 -0.04 2.03 1.72 1f6fB1 PRO 150 HG3 -0.15 0.05 0.05 -0.04 2.03 1.94 1f6fB1 PRO 150 HD2 -0.12 0.15 0.23 -0.04 3.68 3.89 1f6fB1 PRO 150 HD3 -0.03 0.09 0.12 -0.04 3.65 3.79 1f6fB1 GLU 151 H -0.22 0.36 0.21 -0.55 8.60 8.41 1f6fB1 GLU 151 HA -0.18 0.07 0.32 -0.75 4.29 3.74 1f6fB1 GLU 151 HB2 -0.11 -0.06 0.09 -0.04 2.09 1.97 1f6fB1 GLU 151 HB3 -0.09 0.02 0.02 -0.04 1.99 1.89 1f6fB1 GLU 151 HG2 -0.08 0.02 -0.05 -0.04 2.34 2.19 1f6fB1 GLU 151 HG3 -0.10 0.02 -0.02 -0.04 2.34 2.20 1f6fB1 GLU 152 H -0.15 0.04 -0.20 -0.55 8.60 7.74 1f6fB1 GLU 152 HA -0.10 0.12 0.58 -0.75 4.29 4.13 1f6fB1 GLU 152 HB2 -0.08 -0.04 0.09 -0.04 2.09 2.02 1f6fB1 GLU 152 HB3 -0.09 -0.02 0.18 -0.04 1.99 2.02 1f6fB1 GLU 152 HG2 -0.06 0.01 0.02 -0.04 2.34 2.27 1f6fB1 GLU 152 HG3 -0.06 0.02 0.02 -0.04 2.34 2.28 1f6fB1 ALA 153 H -0.17 0.59 0.01 -0.55 8.40 8.29 1f6fB1 ALA 153 HA -0.12 0.02 0.51 -0.75 4.34 4.00 1f6fB1 ALA 153 HB3 -0.21 0.04 -0.04 -0.04 1.41 1.16 1f6fB1 GLU 154 H -0.13 0.07 0.18 -0.55 8.60 8.17 1f6fB1 GLU 154 HA -0.15 0.28 1.02 -0.75 4.29 4.69 1f6fB1 GLU 154 HB2 -0.07 -0.02 -0.08 -0.04 2.09 1.88 1f6fB1 GLU 154 HB3 -0.06 -0.01 0.02 -0.04 1.99 1.90 1f6fB1 GLU 154 HG2 -0.04 -0.01 0.10 -0.04 2.34 2.35 1f6fB1 GLU 154 HG3 -0.05 0.04 0.11 -0.04 2.34 2.40 1f6fB1 GLU 155 H -0.16 0.08 0.11 -0.55 8.60 8.09 1f6fB1 GLU 155 HA -0.03 0.19 1.02 -0.75 4.29 4.71 1f6fB1 GLU 155 HB2 -0.03 -0.00 -0.10 -0.04 2.09 1.92 1f6fB1 GLU 155 HB3 -0.05 -0.05 0.08 -0.04 1.99 1.93 1f6fB1 GLU 155 HG2 0.03 0.24 -0.20 -0.04 2.34 2.36 1f6fB1 GLU 155 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 1f6fB1 TRP 156 H 0.23 0.12 0.11 -0.55 7.97 7.88 1f6fB1 TRP 156 HA -0.07 0.23 0.69 -0.75 4.62 4.71 1f6fB1 TRP 156 HB2 -0.16 -0.04 -0.05 -0.04 3.23 2.94 1f6fB1 TRP 156 HB3 -0.20 0.00 -0.11 -0.04 3.23 2.89 1f6fB1 TRP 156 HD1 -0.13 -0.01 -0.05 -0.04 7.22 6.99 1f6fB1 TRP 156 HE1 -0.15 0.01 -0.11 -0.04 10.20 9.91 1f6fB1 TRP 156 HE3 -0.18 -0.04 -0.48 -0.04 7.59 6.85 1f6fB1 TRP 156 HZ2 -0.16 -0.00 -0.12 -0.04 7.44 7.11 1f6fB1 TRP 156 HZ3 -0.14 0.14 -0.26 -0.04 7.13 6.83 1f6fB1 TRP 156 HH2 -0.14 -0.04 -0.20 -0.04 7.19 6.78 1f6fB1 GLU 157 H 0.19 0.56 0.31 -0.55 8.60 9.11 1f6fB1 GLU 157 HA -0.00 0.12 0.89 -0.75 4.29 4.54 1f6fB1 GLU 157 HB2 0.05 -0.02 0.17 -0.04 2.09 2.25 1f6fB1 GLU 157 HB3 -0.07 0.01 0.03 -0.04 1.99 1.92 1f6fB1 GLU 157 HG2 0.06 0.07 -0.05 -0.04 2.34 2.38 1f6fB1 GLU 157 HG3 0.08 -0.03 -0.01 -0.04 2.34 2.34 1f6fB1 ILE 158 H -0.10 0.16 0.16 -0.55 8.25 7.92 1f6fB1 ILE 158 HA -0.11 0.29 1.00 -0.75 4.18 4.62 1f6fB1 ILE 158 HB -0.04 -0.02 0.07 -0.04 1.89 1.85 1f6fB1 ILE 158 HG12 -0.05 -0.09 -0.25 -0.04 1.49 1.06 1f6fB1 ILE 158 HG13 -0.02 0.02 -0.07 -0.04 1.21 1.09 1f6fB1 ILE 158 HG23 0.04 0.00 -0.17 -0.04 0.93 0.75 1f6fB1 ILE 158 HD13 -0.07 0.02 -0.16 -0.04 0.88 0.62 1f6fB1 HIS 159 H -0.00 0.66 0.34 -0.55 8.41 8.87 1f6fB1 HIS 159 HA 0.05 0.13 0.85 -0.75 4.63 4.90 1f6fB1 HIS 159 HB2 -0.27 -0.02 0.07 -0.04 3.26 3.00 1f6fB1 HIS 159 HB3 -0.35 0.04 -0.05 -0.04 3.20 2.80 1f6fB1 HIS 159 HD2 0.13 -0.00 -0.18 -0.04 6.97 6.87 1f6fB1 HIS 159 HE1 0.16 -0.02 -0.05 -0.04 7.75 7.80 1f6fB1 PHE 160 H 0.26 0.17 0.14 -0.55 8.34 8.35 1f6fB1 PHE 160 HA 0.06 0.17 0.93 -0.75 4.62 5.02 1f6fB1 PHE 160 HB2 0.08 0.01 0.08 -0.04 3.15 3.28 1f6fB1 PHE 160 HB3 0.08 -0.01 0.20 -0.04 3.06 3.28 1f6fB1 PHE 160 HD2 0.17 0.02 -0.03 -0.04 7.28 7.40 1f6fB1 PHE 160 HE2 0.07 0.03 -0.03 -0.04 7.38 7.41 1f6fB1 PHE 160 HZ -0.05 0.04 0.01 -0.04 7.32 7.28 1f6fB1 THR 161 H -0.31 0.61 0.29 -0.55 8.28 8.31 1f6fB1 THR 161 HA -0.06 0.17 0.86 -0.75 4.39 4.61 1f6fB1 THR 161 HB 0.26 -0.01 0.07 -0.04 4.32 4.60 1f6fB1 THR 161 HG23 -0.27 -0.01 -0.23 -0.04 1.22 0.68 1f6fB1 GLY 162 H -1.89 0.09 -0.03 -0.55 8.43 6.05 1f6fB1 GLY 162 HA2 -0.52 0.04 0.37 -0.51 4.01 3.38 1f6fB1 GLY 162 HA3 -0.19 0.00 0.50 -0.51 4.01 3.82 1f6fB1 HIS 163 H -0.02 0.07 0.27 -0.55 8.41 8.19 1f6fB1 HIS 163 HA 0.13 0.34 0.74 -0.75 4.63 5.09 1f6fB1 HIS 163 HB2 0.07 -0.06 0.14 -0.04 3.26 3.38 1f6fB1 HIS 163 HB3 0.08 -0.00 0.14 -0.04 3.20 3.38 1f6fB1 HIS 163 HD2 0.05 -0.02 0.04 -0.04 6.97 6.99 1f6fB1 HIS 163 HE1 -0.04 -0.03 -0.17 -0.04 7.75 7.46 1f6fB1 GLN 164 H 0.15 0.24 -0.01 -0.55 8.47 8.31 1f6fB1 GLN 164 HA 0.06 0.00 0.50 -0.75 4.36 4.17 1f6fB1 GLN 164 HB2 0.16 0.16 0.16 -0.04 2.15 2.59 1f6fB1 GLN 164 HB3 0.04 -0.03 0.12 -0.04 2.02 2.10 1f6fB1 GLN 164 HG2 0.12 -0.04 0.15 -0.04 2.40 2.58 1f6fB1 GLN 164 HG3 0.13 0.00 0.09 -0.04 2.39 2.57 1f6fB1 GLN 164 HE21 0.08 0.01 -0.01 -0.04 6.97 7.00 1f6fB1 GLN 164 HE22 0.11 -0.05 0.01 -0.04 7.69 7.72 1f6fB1 THR 165 H -0.25 0.10 0.16 -0.55 8.28 7.75 1f6fB1 THR 165 HA -1.26 0.21 0.74 -0.75 4.39 3.32 1f6fB1 THR 165 HB -0.93 0.33 0.31 -0.04 4.32 3.99 1f6fB1 THR 165 HG23 -0.33 -0.00 -0.08 -0.04 1.22 0.76 1f6fB1 GLN 166 H -0.45 0.20 -0.19 -0.55 8.47 7.48 1f6fB1 GLN 166 HA -0.75 0.24 0.63 -0.75 4.36 3.73 1f6fB1 GLN 166 HB2 -0.15 0.04 0.06 -0.04 2.15 2.06 1f6fB1 GLN 166 HB3 -0.53 0.04 0.09 -0.04 2.02 1.58 1f6fB1 GLN 166 HG2 -0.16 0.01 -0.09 -0.04 2.40 2.11 1f6fB1 GLN 166 HG3 -0.15 -0.15 0.04 -0.04 2.39 2.08 1f6fB1 GLN 166 HE21 0.43 -0.01 -0.07 -0.04 6.97 7.28 1f6fB1 GLN 166 HE22 0.23 0.01 -0.05 -0.04 7.69 7.84 1f6fB1 PHE 167 H 0.24 0.65 0.27 -0.55 8.34 8.94 1f6fB1 PHE 167 HA 0.19 0.10 0.64 -0.75 4.62 4.79 1f6fB1 PHE 167 HB2 0.42 0.06 -0.37 -0.04 3.15 3.21 1f6fB1 PHE 167 HB3 0.32 -0.07 -0.12 -0.04 3.06 3.15 1f6fB1 PHE 167 HD2 0.13 0.02 -0.13 -0.04 7.28 7.25 1f6fB1 PHE 167 HE2 -0.12 -0.03 -0.06 -0.04 7.38 7.13 1f6fB1 PHE 167 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.25 1f6fB1 LYS 168 H -0.64 0.19 0.11 -0.55 8.42 7.52 1f6fB1 LYS 168 HA 0.04 0.38 1.08 -0.75 4.32 5.07 1f6fB1 LYS 168 HB2 -0.29 -0.04 0.13 -0.04 1.87 1.62 1f6fB1 LYS 168 HB3 -0.76 0.03 -0.07 -0.04 1.79 0.94 1f6fB1 LYS 168 HG2 -0.28 0.08 -0.12 -0.04 1.46 1.10 1f6fB1 LYS 168 HG3 -0.03 -0.08 -0.23 -0.04 1.46 1.08 1f6fB1 LYS 168 HD2 -0.20 -0.03 -0.05 -0.04 1.69 1.38 1f6fB1 LYS 168 HD3 -0.51 0.00 -0.07 -0.04 1.68 1.06 1f6fB1 LYS 168 HE2 -0.34 -0.02 -0.06 -0.04 2.99 2.53 1f6fB1 LYS 168 HE3 -0.58 0.04 -0.08 -0.04 2.99 2.33 1f6fB1 VAL 169 H -0.03 0.85 0.31 -0.55 8.24 8.81 1f6fB1 VAL 169 HA -0.03 0.11 0.83 -0.75 4.13 4.28 1f6fB1 VAL 169 HB 0.04 -0.02 0.11 -0.04 2.12 2.21 1f6fB1 VAL 169 HG13 0.07 -0.02 -0.15 -0.04 0.97 0.83 1f6fB1 VAL 169 HG23 0.29 0.02 -0.17 -0.04 0.95 1.05 1f6fB1 PHE 170 H 0.19 0.15 0.16 -0.55 8.34 8.29 1f6fB1 PHE 170 HA 0.05 0.26 1.10 -0.75 4.62 5.27 1f6fB1 PHE 170 HB2 -0.03 -0.01 0.06 -0.04 3.15 3.13 1f6fB1 PHE 170 HB3 -0.01 0.04 0.10 -0.04 3.06 3.14 1f6fB1 PHE 170 HD2 -0.12 0.03 -0.02 -0.04 7.28 7.14 1f6fB1 PHE 170 HE2 -0.35 0.02 -0.07 -0.04 7.38 6.95 1f6fB1 PHE 170 HZ -0.47 -0.00 -0.08 -0.04 7.32 6.73 1f6fB1 ASP 171 H 0.14 0.04 -0.03 -0.55 8.40 7.99 1f6fB1 ASP 171 HA 0.13 0.34 0.97 -0.75 4.63 5.32 1f6fB1 ASP 171 HB2 0.11 0.04 0.14 -0.04 2.71 2.95 1f6fB1 ASP 171 HB3 0.13 0.00 -0.04 -0.04 2.70 2.75 1f6fB1 LEU 172 H 0.05 0.14 -0.31 -0.55 8.37 7.70 1f6fB1 LEU 172 HA 0.06 0.10 0.62 -0.75 4.35 4.37 1f6fB1 LEU 172 HB2 -0.08 0.01 -0.09 -0.04 1.64 1.45 1f6fB1 LEU 172 HB3 -0.34 0.06 -0.14 -0.04 1.64 1.18 1f6fB1 LEU 172 HG -0.11 -0.12 -0.20 -0.04 1.64 1.17 1f6fB1 LEU 172 HD13 -0.33 0.00 -0.13 -0.04 0.93 0.43 1f6fB1 LEU 172 HD23 -0.60 0.03 -0.17 -0.04 0.89 0.11 1f6fB1 TYR 173 H 0.45 0.10 0.10 -0.55 8.29 8.39 1f6fB1 TYR 173 HA 0.09 0.14 0.51 -0.75 4.56 4.55 1f6fB1 TYR 173 HB2 0.13 -0.00 0.11 -0.04 3.06 3.25 1f6fB1 TYR 173 HB3 0.13 -0.06 0.10 -0.04 2.98 3.11 1f6fB1 TYR 173 HD2 0.03 -0.02 0.01 -0.04 7.15 7.13 1f6fB1 TYR 173 HE2 0.02 -0.03 -0.00 -0.04 6.85 6.79 1f6fB1 PRO 174 HA 0.01 0.04 0.34 -0.51 4.44 4.31 1f6fB1 PRO 174 HB2 -0.14 -0.03 0.01 -0.04 2.28 2.08 1f6fB1 PRO 174 HB3 -0.04 0.10 0.03 -0.04 2.02 2.06 1f6fB1 PRO 174 HG2 -0.01 -0.00 0.07 -0.04 2.03 2.05 1f6fB1 PRO 174 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 1f6fB1 PRO 174 HD2 -0.18 0.05 0.18 -0.04 3.68 3.70 1f6fB1 PRO 174 HD3 0.15 0.24 0.31 -0.04 3.65 4.31 1f6fB1 GLY 175 H -0.02 0.40 0.01 -0.55 8.43 8.27 1f6fB1 GLY 175 HA2 -0.05 -0.00 0.35 -0.51 4.01 3.80 1f6fB1 GLY 175 HA3 -0.11 0.13 0.74 -0.51 4.01 4.27 1f6fB1 GLN 176 H 0.01 0.28 -0.23 -0.55 8.47 7.98 1f6fB1 GLN 176 HA -0.06 0.24 1.04 -0.75 4.36 4.83 1f6fB1 GLN 176 HB2 -0.16 0.07 0.01 -0.04 2.15 2.02 1f6fB1 GLN 176 HB3 -0.23 -0.06 0.15 -0.04 2.02 1.83 1f6fB1 GLN 176 HG2 -0.06 0.02 -0.10 -0.04 2.40 2.22 1f6fB1 GLN 176 HG3 -0.02 0.09 -0.14 -0.04 2.39 2.27 1f6fB1 GLN 176 HE21 0.06 0.02 0.02 -0.04 6.97 7.02 1f6fB1 GLN 176 HE22 0.30 0.03 -0.03 -0.04 7.69 7.95 1f6fB1 LYS 177 H -0.12 0.11 0.25 -0.55 8.42 8.10 1f6fB1 LYS 177 HA 0.03 0.22 1.09 -0.75 4.32 4.91 1f6fB1 LYS 177 HB2 -0.03 0.02 0.09 -0.04 1.87 1.91 1f6fB1 LYS 177 HB3 -0.07 -0.11 0.18 -0.04 1.79 1.74 1f6fB1 LYS 177 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.27 1f6fB1 LYS 177 HG3 0.02 0.07 -0.10 -0.04 1.46 1.41 1f6fB1 LYS 177 HD2 -0.01 0.01 -0.04 -0.04 1.69 1.61 1f6fB1 LYS 177 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 1f6fB1 LYS 177 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1f6fB1 LYS 177 HE3 0.01 0.01 -0.07 -0.04 2.99 2.89 1f6fB1 TYR 178 H 0.17 1.00 0.46 -0.55 8.29 9.36 1f6fB1 TYR 178 HA -0.03 0.20 1.02 -0.75 4.56 4.99 1f6fB1 TYR 178 HB2 0.03 -0.01 -0.02 -0.04 3.06 3.02 1f6fB1 TYR 178 HB3 0.04 0.03 -0.16 -0.04 2.98 2.86 1f6fB1 TYR 178 HD2 0.02 -0.01 -0.28 -0.04 7.15 6.85 1f6fB1 TYR 178 HE2 0.05 0.11 -0.12 -0.04 6.85 6.85 1f6fB1 LEU 179 H 0.05 0.74 0.35 -0.55 8.37 8.96 1f6fB1 LEU 179 HA 0.09 0.30 0.98 -0.75 4.35 4.97 1f6fB1 LEU 179 HB2 -0.09 0.00 0.09 -0.04 1.64 1.60 1f6fB1 LEU 179 HB3 0.13 0.00 0.01 -0.04 1.64 1.73 1f6fB1 LEU 179 HG -0.11 -0.04 -0.11 -0.04 1.64 1.34 1f6fB1 LEU 179 HD13 -0.10 0.01 -0.07 -0.04 0.93 0.72 1f6fB1 LEU 179 HD23 0.01 0.00 -0.14 -0.04 0.89 0.72 1f6fB1 VAL 180 H 0.13 0.60 0.33 -0.55 8.24 8.76 1f6fB1 VAL 180 HA 0.23 0.33 1.07 -0.75 4.13 5.01 1f6fB1 VAL 180 HB 0.13 0.03 -0.02 -0.04 2.12 2.22 1f6fB1 VAL 180 HG13 0.13 -0.01 -0.39 -0.04 0.97 0.66 1f6fB1 VAL 180 HG23 0.07 -0.01 -0.27 -0.04 0.95 0.70 1f6fB1 GLN 181 H -0.06 0.57 0.33 -0.55 8.47 8.77 1f6fB1 GLN 181 HA -0.01 0.22 0.68 -0.75 4.36 4.50 1f6fB1 GLN 181 HB2 -0.65 -0.05 -0.02 -0.04 2.15 1.39 1f6fB1 GLN 181 HB3 -0.00 0.03 -0.01 -0.04 2.02 2.00 1f6fB1 GLN 181 HG2 -0.03 0.09 -0.31 -0.04 2.40 2.11 1f6fB1 GLN 181 HG3 -0.09 -0.11 -0.38 -0.04 2.39 1.78 1f6fB1 GLN 181 HE21 -0.06 -0.06 -0.04 -0.04 6.97 6.76 1f6fB1 GLN 181 HE22 -0.00 0.11 0.00 -0.04 7.69 7.76 1f6fB1 THR 182 H 0.08 0.22 0.19 -0.55 8.28 8.23 1f6fB1 THR 182 HA 0.12 0.24 0.99 -0.75 4.39 4.98 1f6fB1 THR 182 HB -0.63 0.10 0.07 -0.04 4.32 3.81 1f6fB1 THR 182 HG23 -0.73 -0.02 -0.24 -0.04 1.22 0.18 1f6fB1 ARG 183 H -0.14 0.60 0.39 -0.55 8.46 8.76 1f6fB1 ARG 183 HA -0.10 0.16 0.72 -0.75 4.34 4.36 1f6fB1 ARG 183 HB2 -0.44 0.16 -0.04 -0.04 1.90 1.54 1f6fB1 ARG 183 HB3 -1.04 -0.03 -0.26 -0.04 1.80 0.42 1f6fB1 ARG 183 HG2 -1.73 -0.07 -0.14 -0.04 1.67 -0.31 1f6fB1 ARG 183 HG3 -0.74 -0.03 -0.21 -0.04 1.67 0.65 1f6fB1 ARG 183 HD2 -1.08 0.21 -0.15 -0.04 3.22 2.16 1f6fB1 ARG 183 HD3 -3.20 -0.06 -0.18 -0.04 3.22 -0.26 1f6fB1 CYS 184 H 0.10 0.24 0.22 -0.55 8.50 8.52 1f6fB1 CYS 184 HA 0.17 0.27 1.09 -0.75 4.58 5.36 1f6fB1 CYS 184 HB2 -0.27 0.05 0.07 -0.04 2.97 2.78 1f6fB1 CYS 184 HB3 0.19 -0.03 -0.13 -0.04 2.97 2.96 1f6fB1 LYS 185 H -0.34 0.65 0.37 -0.55 8.42 8.55 1f6fB1 LYS 185 HA -0.35 0.29 0.78 -0.75 4.32 4.28 1f6fB1 LYS 185 HB2 -2.37 -0.12 -0.28 -0.04 1.87 -0.93 1f6fB1 LYS 185 HB3 -0.92 -0.04 -0.08 -0.04 1.79 0.72 1f6fB1 LYS 185 HG2 -0.59 0.16 -0.25 -0.04 1.46 0.74 1f6fB1 LYS 185 HG3 -0.92 -0.04 -0.53 -0.04 1.46 -0.07 1f6fB1 LYS 185 HD2 -0.83 0.05 -0.14 -0.04 1.69 0.72 1f6fB1 LYS 185 HD3 -2.44 -0.12 -0.15 -0.04 1.68 -1.07 1f6fB1 LYS 185 HE2 -0.35 -0.11 -0.10 -0.04 2.99 2.39 1f6fB1 LYS 185 HE3 -0.55 -0.03 -0.15 -0.04 2.99 2.21 1f6fB1 PRO 186 HA -0.09 0.26 0.66 -0.51 4.44 4.76 1f6fB1 PRO 186 HB2 -0.22 -0.24 0.09 -0.04 2.28 1.86 1f6fB1 PRO 186 HB3 -0.48 0.04 0.16 -0.04 2.02 1.70 1f6fB1 PRO 186 HG2 -0.03 0.13 0.03 -0.04 2.03 2.12 1f6fB1 PRO 186 HG3 0.16 0.04 -0.03 -0.04 2.03 2.16 1f6fB1 PRO 186 HD2 -0.19 -0.03 0.07 -0.04 3.68 3.50 1f6fB1 PRO 186 HD3 -0.10 0.36 0.21 -0.04 3.65 4.07 1f6fB1 ASP 187 H -0.25 0.21 0.21 -0.55 8.40 8.02 1f6fB1 ASP 187 HA -0.21 0.08 0.34 -0.75 4.63 4.09 1f6fB1 ASP 187 HB2 -0.14 -0.00 0.06 -0.04 2.71 2.58 1f6fB1 ASP 187 HB3 -0.24 -0.03 0.17 -0.04 2.70 2.56 1f6fB1 HIS 188 H -0.16 -0.04 -0.19 -0.55 8.41 7.48 1f6fB1 HIS 188 HA -0.14 0.29 0.96 -0.75 4.63 4.99 1f6fB1 HIS 188 HB2 -0.01 -0.01 0.06 -0.04 3.26 3.26 1f6fB1 HIS 188 HB3 0.02 0.01 0.18 -0.04 3.20 3.37 1f6fB1 HIS 188 HD2 -0.09 0.05 0.06 -0.04 6.97 6.95 1f6fB1 HIS 188 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.66 1f6fB1 GLY 189 H -0.17 0.01 -0.14 -0.55 8.43 7.59 1f6fB1 GLY 189 HA2 -0.19 0.22 0.80 -0.51 4.01 4.33 1f6fB1 GLY 189 HA3 -0.08 0.15 0.46 -0.51 4.01 4.04 1f6fB1 TYR 190 H 0.15 0.51 0.27 -0.55 8.29 8.67 1f6fB1 TYR 190 HA -0.08 0.10 0.81 -0.75 4.56 4.64 1f6fB1 TYR 190 HB2 0.00 -0.02 0.08 -0.04 3.06 3.09 1f6fB1 TYR 190 HB3 0.02 0.05 0.06 -0.04 2.98 3.07 1f6fB1 TYR 190 HD2 0.02 0.01 -0.11 -0.04 7.15 7.02 1f6fB1 TYR 190 HE2 0.03 -0.02 0.04 -0.04 6.85 6.85 1f6fB1 TRP 191 H 0.20 0.05 0.15 -0.55 7.97 7.82 1f6fB1 TRP 191 HA -0.06 0.12 0.51 -0.75 4.62 4.44 1f6fB1 TRP 191 HB2 -0.09 -0.08 0.08 -0.04 3.23 3.10 1f6fB1 TRP 191 HB3 -0.23 0.16 -0.06 -0.04 3.23 3.06 1f6fB1 TRP 191 HD1 -0.06 -0.02 0.01 -0.04 7.22 7.11 1f6fB1 TRP 191 HE1 -0.06 -0.02 -0.07 -0.04 10.20 10.01 1f6fB1 TRP 191 HE3 -0.24 0.07 -0.30 -0.04 7.59 7.07 1f6fB1 TRP 191 HZ2 0.00 -0.03 -0.12 -0.04 7.44 7.25 1f6fB1 TRP 191 HZ3 -0.12 0.07 -0.38 -0.04 7.13 6.66 1f6fB1 TRP 191 HH2 0.16 -0.03 -0.31 -0.04 7.19 6.97 1f6fB1 SER 192 H 0.16 0.44 0.30 -0.55 8.46 8.81 1f6fB1 SER 192 HA 0.05 0.16 0.52 -0.75 4.49 4.46 1f6fB1 SER 192 HB2 0.02 -0.15 -0.13 -0.04 3.95 3.64 1f6fB1 SER 192 HB3 0.04 0.07 -0.20 -0.04 3.93 3.80 1f6fB1 ARG 193 H -0.01 0.08 0.12 -0.55 8.46 8.10 1f6fB1 ARG 193 HA -0.08 0.06 0.46 -0.75 4.34 4.03 1f6fB1 ARG 193 HB2 0.01 0.02 0.00 -0.04 1.90 1.89 1f6fB1 ARG 193 HB3 0.02 -0.02 0.13 -0.04 1.80 1.89 1f6fB1 ARG 193 HG2 -0.00 0.01 0.03 -0.04 1.67 1.67 1f6fB1 ARG 193 HG3 0.00 0.01 0.10 -0.04 1.67 1.74 1f6fB1 ARG 193 HD2 0.01 -0.01 0.03 -0.04 3.22 3.21 1f6fB1 ARG 193 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 1f6fB1 TRP 194 H 0.12 0.05 0.12 -0.55 7.97 7.71 1f6fB1 TRP 194 HA -0.10 0.15 0.58 -0.75 4.62 4.49 1f6fB1 TRP 194 HB2 -0.15 -0.04 0.09 -0.04 3.23 3.08 1f6fB1 TRP 194 HB3 -0.20 0.03 -0.03 -0.04 3.23 3.00 1f6fB1 TRP 194 HD1 -0.19 -0.02 -0.01 -0.04 7.22 6.96 1f6fB1 TRP 194 HE1 -0.29 -0.01 -0.08 -0.04 10.20 9.77 1f6fB1 TRP 194 HE3 -0.25 -0.01 -0.45 -0.04 7.59 6.85 1f6fB1 TRP 194 HZ2 -0.39 -0.01 -0.15 -0.04 7.44 6.85 1f6fB1 TRP 194 HZ3 -0.27 0.06 -0.38 -0.04 7.13 6.49 1f6fB1 TRP 194 HH2 -0.33 -0.03 -0.31 -0.04 7.19 6.48 1f6fB1 SER 195 H 0.14 0.61 0.36 -0.55 8.46 9.02 1f6fB1 SER 195 HA 0.06 0.05 0.42 -0.75 4.49 4.26 1f6fB1 SER 195 HB2 0.04 -0.07 0.19 -0.04 3.95 4.06 1f6fB1 SER 195 HB3 0.03 0.10 0.16 -0.04 3.93 4.18 1f6fB1 GLN 196 H 0.04 0.07 0.18 -0.55 8.47 8.22 1f6fB1 GLN 196 HA 0.04 0.11 0.61 -0.75 4.36 4.38 1f6fB1 GLN 196 HB2 0.03 -0.03 0.15 -0.04 2.15 2.26 1f6fB1 GLN 196 HB3 0.03 0.01 0.06 -0.04 2.02 2.08 1f6fB1 GLN 196 HG2 0.04 -0.14 0.18 -0.04 2.40 2.44 1f6fB1 GLN 196 HG3 0.03 -0.01 0.08 -0.04 2.39 2.45 1f6fB1 GLN 196 HE21 0.03 -0.06 0.03 -0.04 6.97 6.93 1f6fB1 GLN 196 HE22 0.03 0.05 0.06 -0.04 7.69 7.79 1f6fB1 GLU 197 H 0.04 0.05 0.16 -0.55 8.60 8.30 1f6fB1 GLU 197 HA 0.05 0.29 0.50 -0.75 4.29 4.37 1f6fB1 GLU 197 HB2 0.07 -0.05 -0.01 -0.04 2.09 2.06 1f6fB1 GLU 197 HB3 0.12 -0.00 0.01 -0.04 1.99 2.08 1f6fB1 GLU 197 HG2 0.05 0.06 -0.05 -0.04 2.34 2.35 1f6fB1 GLU 197 HG3 0.06 -0.05 0.10 -0.04 2.34 2.41 1f6fB1 SER 198 H 0.07 0.47 0.41 -0.55 8.46 8.86 1f6fB1 SER 198 HA 0.05 0.14 0.85 -0.75 4.49 4.78 1f6fB1 SER 198 HB2 0.07 -0.03 0.02 -0.04 3.95 3.97 1f6fB1 SER 198 HB3 0.05 0.00 0.09 -0.04 3.93 4.04 1f6fB1 SER 199 H 0.05 0.19 0.22 -0.55 8.46 8.37 1f6fB1 SER 199 HA 0.07 0.42 1.19 -0.75 4.49 5.41 1f6fB1 SER 199 HB2 0.03 -0.04 0.05 -0.04 3.95 3.96 1f6fB1 SER 199 HB3 0.03 -0.02 -0.01 -0.04 3.93 3.89 1f6fB1 VAL 200 H 0.09 0.55 0.36 -0.55 8.24 8.68 1f6fB1 VAL 200 HA 0.05 0.10 0.53 -0.75 4.13 4.06 1f6fB1 VAL 200 HB 0.07 0.10 -0.25 -0.04 2.12 2.00 1f6fB1 VAL 200 HG13 0.12 -0.00 -0.21 -0.04 0.97 0.83 1f6fB1 VAL 200 HG23 0.05 0.02 -0.14 -0.04 0.95 0.83 1f6fB1 GLU 201 H 0.05 0.24 0.08 -0.55 8.60 8.42 1f6fB1 GLU 201 HA 0.07 0.16 1.00 -0.75 4.29 4.76 1f6fB1 GLU 201 HB2 0.02 -0.04 0.11 -0.04 2.09 2.14 1f6fB1 GLU 201 HB3 0.02 0.13 -0.07 -0.04 1.99 2.03 1f6fB1 GLU 201 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 1f6fB1 GLU 201 HG3 0.02 -0.09 -0.19 -0.04 2.34 2.04 1f6fB1 MET 202 H 0.16 0.50 0.14 -0.55 8.47 8.72 1f6fB1 MET 202 HA 0.04 0.02 0.34 -0.75 4.52 4.17 1f6fB1 MET 202 HB2 0.15 0.02 0.06 -0.04 2.15 2.34 1f6fB1 MET 202 HB3 0.06 0.05 -0.10 -0.04 2.03 2.00 1f6fB1 MET 202 HG2 0.23 -0.02 -0.12 -0.04 2.63 2.68 1f6fB1 MET 202 HG3 0.07 -0.02 -0.23 -0.04 2.56 2.34 1f6fB1 MET 202 HE3 -0.03 -0.01 -0.21 -0.04 2.10 1.82 1f6fB1 PRO 203 HA -0.00 0.14 0.21 -0.51 4.44 4.27 1f6fB1 PRO 203 HB2 -0.01 0.05 0.06 -0.04 2.28 2.34 1f6fB1 PRO 203 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1f6fB1 PRO 203 HG2 -0.01 0.02 -0.00 -0.04 2.03 2.00 1f6fB1 PRO 203 HG3 -0.02 0.05 0.02 -0.04 2.03 2.04 1f6fB1 PRO 203 HD2 0.00 0.04 0.09 -0.04 3.68 3.77 1f6fB1 PRO 203 HD3 -0.01 0.13 0.12 -0.04 3.65 3.85