============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TRP 11 1.040 20.380 -8.264 41.522 -99.200 -91.000 TRP6 11 1.020 20.326 -9.910 43.222 -99.200 -91.000 PHE 12 1.000 25.526 -8.501 34.830 -99.200 -91.000 PHE 16 1.000 31.789 4.730 31.636 -99.200 -91.000 PHE 17 1.000 33.975 0.528 30.640 -99.200 -91.000 HIS 18 0.900 31.938 -1.353 40.801 -99.200 -91.000 HIS 19 0.900 30.409 -3.392 33.058 -99.200 -91.000 HIS 22 0.900 25.424 -7.518 43.665 -99.200 -91.000 TRP 23 1.040 25.256 -15.699 43.947 -99.200 -91.000 TRP6 23 1.020 27.232 -14.950 42.884 -99.200 -91.000 TYR 35 0.840 26.336 -19.585 45.623 -99.200 -91.000 TYR 42 0.840 20.897 -11.189 22.106 -99.200 -91.000 TRP 47 1.040 25.066 -19.911 28.379 -99.200 -91.000 TRP6 47 1.020 24.444 -18.152 29.833 -99.200 -91.000 TYR 59 0.840 33.785 -13.470 39.400 -99.200 -91.000 TYR 69 0.840 29.485 0.971 29.038 -99.200 -91.000 HIS 70 0.900 32.294 0.894 21.974 -99.200 -91.000 TYR 74 0.840 28.971 -8.988 27.514 -99.200 -91.000 HIS 86 0.900 26.923 -30.118 38.685 -99.200 -91.000 TRP 89 1.040 24.207 -23.800 34.242 -99.200 -91.000 TRP6 89 1.020 26.171 -22.792 35.096 -99.200 -91.000 PHE 96 1.000 25.154 -5.413 32.703 -99.200 -91.000 HIS 113 0.900 35.056 31.495 39.759 -99.200 -91.000 PHE 116 1.000 30.302 33.102 39.954 -99.200 -91.000 TYR 135 0.840 29.228 9.269 31.979 -99.200 -91.000 PHE 139 1.000 26.323 6.603 29.032 -99.200 -91.000 HIS 141 0.900 25.545 13.998 20.915 -99.200 -91.000 PHE 142 1.000 20.695 13.953 23.195 -99.200 -91.000 TYR 145 0.840 25.793 16.088 34.748 -99.200 -91.000 PHE 156 1.000 20.372 15.634 55.736 -99.200 -91.000 PHE 158 1.000 19.741 17.780 51.248 -99.200 -91.000 HIS 160 0.900 15.419 18.986 45.775 -99.200 -91.000 HIS 165 0.900 25.828 23.148 29.297 -99.200 -91.000 PHE 168 1.000 26.941 22.599 39.619 -99.200 -91.000 PHE 179 1.000 26.048 28.444 50.102 -99.200 -91.000 TRP 196 1.040 20.290 11.907 44.383 -99.200 -91.000 TRP6 196 1.020 20.522 14.201 43.853 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1y6nR1 GLY 2 HA2 -0.01 -0.10 0.14 -0.51 4.01 3.53 1y6nR1 GLY 2 HA3 -0.01 -0.01 0.09 -0.51 4.01 3.57 1y6nR1 THR 3 H -0.02 0.01 0.06 -0.55 8.28 7.79 1y6nR1 THR 3 HA -0.02 0.05 0.40 -0.75 4.39 4.07 1y6nR1 THR 3 HB -0.02 -0.13 0.20 -0.04 4.32 4.33 1y6nR1 THR 3 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.10 1y6nR1 GLU 4 H -0.02 0.01 0.04 -0.55 8.60 8.08 1y6nR1 GLU 4 HA -0.05 0.19 0.80 -0.75 4.29 4.48 1y6nR1 GLU 4 HB2 -0.05 0.08 0.13 -0.04 2.09 2.21 1y6nR1 GLU 4 HB3 -0.03 -0.07 0.04 -0.04 1.99 1.89 1y6nR1 GLU 4 HG2 -0.02 -0.11 0.00 -0.04 2.34 2.17 1y6nR1 GLU 4 HG3 -0.03 0.07 -0.36 -0.04 2.34 1.99 1y6nR1 LEU 5 H -0.07 0.13 0.04 -0.55 8.37 7.93 1y6nR1 LEU 5 HA -0.04 0.16 0.44 -0.75 4.35 4.16 1y6nR1 LEU 5 HB2 -0.08 -0.03 -0.10 -0.04 1.64 1.39 1y6nR1 LEU 5 HB3 -0.08 -0.03 -0.32 -0.04 1.64 1.18 1y6nR1 LEU 5 HG -0.06 0.14 -0.19 -0.04 1.64 1.49 1y6nR1 LEU 5 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.79 1y6nR1 LEU 5 HD23 -0.10 -0.00 -0.32 -0.04 0.89 0.43 1y6nR1 PRO 6 HA -0.01 0.03 0.49 -0.51 4.44 4.45 1y6nR1 PRO 6 HB2 0.03 0.00 -0.01 -0.04 2.28 2.26 1y6nR1 PRO 6 HB3 0.02 0.00 0.12 -0.04 2.02 2.12 1y6nR1 PRO 6 HG2 0.01 0.09 0.05 -0.04 2.03 2.14 1y6nR1 PRO 6 HG3 -0.00 0.04 0.03 -0.04 2.03 2.05 1y6nR1 PRO 6 HD2 -0.01 0.08 0.12 -0.04 3.68 3.83 1y6nR1 PRO 6 HD3 -0.02 0.23 0.20 -0.04 3.65 4.02 1y6nR1 SER 7 H 0.01 0.10 0.14 -0.55 8.46 8.17 1y6nR1 SER 7 HA -0.02 0.14 0.88 -0.75 4.49 4.74 1y6nR1 SER 7 HB2 -0.01 0.17 -0.05 -0.04 3.95 4.02 1y6nR1 SER 7 HB3 -0.03 -0.17 0.04 -0.04 3.93 3.72 1y6nR1 PRO 8 HA 0.13 0.16 0.37 -0.51 4.44 4.59 1y6nR1 PRO 8 HB2 0.01 -0.01 -0.06 -0.04 2.28 2.18 1y6nR1 PRO 8 HB3 0.01 0.13 0.01 -0.04 2.02 2.13 1y6nR1 PRO 8 HG2 -0.22 -0.05 -0.23 -0.04 2.03 1.48 1y6nR1 PRO 8 HG3 0.05 -0.00 -0.07 -0.04 2.03 1.96 1y6nR1 PRO 8 HD2 -0.03 0.20 0.13 -0.04 3.68 3.94 1y6nR1 PRO 8 HD3 -0.03 -0.04 0.23 -0.04 3.65 3.77 1y6nR1 PRO 9 HA 0.07 0.03 0.42 -0.51 4.44 4.46 1y6nR1 PRO 9 HB2 0.11 -0.09 0.11 -0.04 2.28 2.37 1y6nR1 PRO 9 HB3 0.07 -0.03 0.08 -0.04 2.02 2.09 1y6nR1 PRO 9 HG2 0.09 0.04 0.05 -0.04 2.03 2.17 1y6nR1 PRO 9 HG3 0.07 0.01 0.10 -0.04 2.03 2.17 1y6nR1 PRO 9 HD2 0.15 0.26 0.00 -0.04 3.68 4.05 1y6nR1 PRO 9 HD3 0.12 0.11 0.08 -0.04 3.65 3.91 1y6nR1 SER 10 H 0.23 0.11 -0.00 -0.55 8.46 8.25 1y6nR1 SER 10 HA 0.19 0.28 0.87 -0.75 4.49 5.07 1y6nR1 SER 10 HB2 0.23 -0.03 0.00 -0.04 3.95 4.10 1y6nR1 SER 10 HB3 0.09 0.05 -0.14 -0.04 3.93 3.89 1y6nR1 VAL 11 H 0.33 0.25 0.08 -0.55 8.24 8.35 1y6nR1 VAL 11 HA 0.25 0.30 0.90 -0.75 4.13 4.82 1y6nR1 VAL 11 HB 0.14 -0.00 -0.24 -0.04 2.12 1.98 1y6nR1 VAL 11 HG13 0.00 -0.03 -0.21 -0.04 0.97 0.70 1y6nR1 VAL 11 HG23 0.06 0.04 -0.31 -0.04 0.95 0.70 1y6nR1 TRP 12 H -0.20 0.71 0.29 -0.55 7.97 8.22 1y6nR1 TRP 12 HA 0.11 0.07 0.82 -0.75 4.62 4.87 1y6nR1 TRP 12 HB2 0.11 0.01 0.13 -0.04 3.23 3.44 1y6nR1 TRP 12 HB3 0.08 -0.01 -0.25 -0.04 3.23 3.01 1y6nR1 TRP 12 HD1 0.07 0.26 -0.18 -0.04 7.22 7.33 1y6nR1 TRP 12 HE1 -0.12 0.01 -0.15 -0.04 10.20 9.89 1y6nR1 TRP 12 HE3 0.09 -0.16 -0.45 -0.04 7.59 7.03 1y6nR1 TRP 12 HZ2 -0.17 0.02 -0.12 -0.04 7.44 7.13 1y6nR1 TRP 12 HZ3 0.08 -0.05 -0.26 -0.04 7.13 6.85 1y6nR1 TRP 12 HH2 -0.03 0.07 -0.26 -0.04 7.19 6.92 1y6nR1 PHE 13 H 0.42 0.13 0.20 -0.55 8.34 8.53 1y6nR1 PHE 13 HA -0.20 0.19 0.95 -0.75 4.62 4.81 1y6nR1 PHE 13 HB2 -0.16 -0.02 0.08 -0.04 3.15 3.01 1y6nR1 PHE 13 HB3 -0.43 0.02 -0.12 -0.04 3.06 2.49 1y6nR1 PHE 13 HD2 -0.38 0.01 -0.20 -0.04 7.28 6.67 1y6nR1 PHE 13 HE2 -0.19 -0.02 -0.17 -0.04 7.38 6.96 1y6nR1 PHE 13 HZ -0.16 0.01 -0.14 -0.04 7.32 6.99 1y6nR1 GLU 14 H 0.15 0.61 0.16 -0.55 8.60 8.98 1y6nR1 GLU 14 HA 0.26 0.13 0.73 -0.75 4.29 4.65 1y6nR1 GLU 14 HB2 0.33 0.01 0.03 -0.04 2.09 2.42 1y6nR1 GLU 14 HB3 0.21 -0.02 0.07 -0.04 1.99 2.21 1y6nR1 GLU 14 HG2 0.22 0.01 0.04 -0.04 2.34 2.57 1y6nR1 GLU 14 HG3 0.40 0.14 -0.16 -0.04 2.34 2.68 1y6nR1 ALA 15 H 0.27 0.31 0.18 -0.55 8.40 8.61 1y6nR1 ALA 15 HA 0.25 0.40 1.30 -0.75 4.34 5.54 1y6nR1 ALA 15 HB3 0.46 -0.02 -0.05 -0.04 1.41 1.75 1y6nR1 GLU 16 H 0.35 0.30 0.18 -0.55 8.60 8.89 1y6nR1 GLU 16 HA 0.26 0.43 0.71 -0.75 4.29 4.93 1y6nR1 GLU 16 HB2 0.28 -0.01 -0.15 -0.04 2.09 2.16 1y6nR1 GLU 16 HB3 0.21 0.04 0.08 -0.04 1.99 2.28 1y6nR1 GLU 16 HG2 0.34 -0.08 -0.15 -0.04 2.34 2.41 1y6nR1 GLU 16 HG3 0.28 -0.01 -0.04 -0.04 2.34 2.53 1y6nR1 PHE 17 H 0.41 0.22 0.04 -0.55 8.34 8.46 1y6nR1 PHE 17 HA 0.27 0.00 0.34 -0.75 4.62 4.47 1y6nR1 PHE 17 HB2 0.32 0.02 0.11 -0.04 3.15 3.56 1y6nR1 PHE 17 HB3 0.25 0.01 0.16 -0.04 3.06 3.44 1y6nR1 PHE 17 HD2 0.06 -0.00 -0.02 -0.04 7.28 7.28 1y6nR1 PHE 17 HE2 -0.43 0.02 -0.05 -0.04 7.38 6.89 1y6nR1 PHE 17 HZ 0.05 0.09 -0.46 -0.04 7.32 6.96 1y6nR1 PHE 18 H 0.14 0.14 0.19 -0.55 8.34 8.25 1y6nR1 PHE 18 HA -0.47 -0.03 0.28 -0.75 4.62 3.65 1y6nR1 PHE 18 HB2 -0.38 0.24 -0.13 -0.04 3.15 2.84 1y6nR1 PHE 18 HB3 -0.20 -0.09 0.17 -0.04 3.06 2.89 1y6nR1 PHE 18 HD2 -1.04 -0.02 -0.14 -0.04 7.28 6.04 1y6nR1 PHE 18 HE2 -0.23 0.07 0.01 -0.04 7.38 7.19 1y6nR1 PHE 18 HZ 0.11 0.03 0.03 -0.04 7.32 7.46 1y6nR1 HIS 19 H 0.04 0.34 -0.26 -0.55 8.41 7.97 1y6nR1 HIS 19 HA -0.03 0.08 0.46 -0.75 4.63 4.39 1y6nR1 HIS 19 HB2 0.09 0.16 -0.37 -0.04 3.26 3.10 1y6nR1 HIS 19 HB3 0.13 -0.18 0.07 -0.04 3.20 3.17 1y6nR1 HIS 19 HD2 0.01 0.01 0.04 -0.04 6.97 6.98 1y6nR1 HIS 19 HE1 0.05 0.03 -0.03 -0.04 7.75 7.76 1y6nR1 HIS 20 H -0.22 0.11 -0.08 -0.55 8.41 7.68 1y6nR1 HIS 20 HA 0.12 0.18 0.62 -0.75 4.63 4.79 1y6nR1 HIS 20 HB2 0.10 -0.09 -0.06 -0.04 3.26 3.17 1y6nR1 HIS 20 HB3 0.13 0.08 -0.07 -0.04 3.20 3.29 1y6nR1 HIS 20 HD2 0.21 0.15 -0.18 -0.04 6.97 7.10 1y6nR1 HIS 20 HE1 -0.23 0.12 -0.05 -0.04 7.75 7.54 1y6nR1 ILE 21 H 0.01 0.58 0.23 -0.55 8.25 8.53 1y6nR1 ILE 21 HA -0.17 0.06 0.93 -0.75 4.18 4.24 1y6nR1 ILE 21 HB -0.14 0.23 0.21 -0.04 1.89 2.15 1y6nR1 ILE 21 HG12 -0.32 0.04 -0.07 -0.04 1.49 1.10 1y6nR1 ILE 21 HG13 -0.31 -0.10 -0.14 -0.04 1.21 0.62 1y6nR1 ILE 21 HG23 -0.56 -0.01 -0.20 -0.04 0.93 0.12 1y6nR1 ILE 21 HD13 -0.90 -0.05 -0.31 -0.04 0.88 -0.43 1y6nR1 LEU 22 H -0.25 0.55 0.42 -0.55 8.37 8.54 1y6nR1 LEU 22 HA -0.77 0.11 0.75 -0.75 4.35 3.69 1y6nR1 LEU 22 HB2 -0.64 -0.05 0.02 -0.04 1.64 0.93 1y6nR1 LEU 22 HB3 -0.10 -0.06 0.07 -0.04 1.64 1.51 1y6nR1 LEU 22 HG -0.15 0.15 -0.13 -0.04 1.64 1.47 1y6nR1 LEU 22 HD13 -0.88 0.00 -0.19 -0.04 0.93 -0.17 1y6nR1 LEU 22 HD23 -0.14 -0.01 -0.16 -0.04 0.89 0.53 1y6nR1 HIS 23 H -0.58 0.71 0.41 -0.55 8.41 8.40 1y6nR1 HIS 23 HA -0.74 0.20 0.98 -0.75 4.63 4.32 1y6nR1 HIS 23 HB2 -1.96 0.04 -0.01 -0.04 3.26 1.30 1y6nR1 HIS 23 HB3 -1.59 0.02 0.01 -0.04 3.20 1.60 1y6nR1 HIS 23 HD2 -0.43 0.15 0.09 -0.04 6.97 6.73 1y6nR1 HIS 23 HE1 -0.08 -0.01 -0.06 -0.04 7.75 7.55 1y6nR1 TRP 24 H -0.75 0.56 0.26 -0.55 7.97 7.49 1y6nR1 TRP 24 HA -0.13 0.10 0.55 -0.75 4.62 4.38 1y6nR1 TRP 24 HB2 -0.12 0.18 0.13 -0.04 3.23 3.38 1y6nR1 TRP 24 HB3 -0.24 -0.01 -0.17 -0.04 3.23 2.77 1y6nR1 TRP 24 HD1 -0.53 0.11 -0.50 -0.04 7.22 6.26 1y6nR1 TRP 24 HE1 -1.77 0.10 -0.06 -0.04 10.20 8.42 1y6nR1 TRP 24 HE3 -0.33 -0.01 -0.60 -0.04 7.59 6.60 1y6nR1 TRP 24 HZ2 -0.01 0.13 -0.21 -0.04 7.44 7.30 1y6nR1 TRP 24 HZ3 -0.17 -0.07 -0.42 -0.04 7.13 6.44 1y6nR1 TRP 24 HH2 -0.01 0.03 -0.37 -0.04 7.19 6.80 1y6nR1 THR 25 H 0.45 0.29 0.22 -0.55 8.28 8.70 1y6nR1 THR 25 HA 0.17 0.16 0.87 -0.75 4.39 4.83 1y6nR1 THR 25 HB 0.15 0.10 0.08 -0.04 4.32 4.61 1y6nR1 THR 25 HG23 0.30 -0.01 -0.04 -0.04 1.22 1.43 1y6nR1 PRO 26 HA 0.28 0.02 0.40 -0.51 4.44 4.63 1y6nR1 PRO 26 HB2 0.18 0.15 0.03 -0.04 2.28 2.60 1y6nR1 PRO 26 HB3 0.18 0.01 0.09 -0.04 2.02 2.26 1y6nR1 PRO 26 HG2 0.10 0.02 0.01 -0.04 2.03 2.12 1y6nR1 PRO 26 HG3 0.08 0.01 0.06 -0.04 2.03 2.13 1y6nR1 PRO 26 HD2 0.10 0.03 0.24 -0.04 3.68 4.01 1y6nR1 PRO 26 HD3 0.04 0.17 0.23 -0.04 3.65 4.05 1y6nR1 ILE 27 H 0.33 0.05 0.08 -0.55 8.25 8.16 1y6nR1 ILE 27 HA 0.12 0.17 0.49 -0.75 4.18 4.20 1y6nR1 ILE 27 HB 0.07 0.05 -0.03 -0.04 1.89 1.94 1y6nR1 ILE 27 HG12 0.16 -0.10 -0.03 -0.04 1.49 1.48 1y6nR1 ILE 27 HG13 0.08 0.05 -0.46 -0.04 1.21 0.83 1y6nR1 ILE 27 HG23 0.18 0.06 -0.34 -0.04 0.93 0.79 1y6nR1 ILE 27 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.73 1y6nR1 PRO 28 HA 0.05 0.04 0.56 -0.51 4.44 4.58 1y6nR1 PRO 28 HB2 0.03 0.01 0.00 -0.04 2.28 2.28 1y6nR1 PRO 28 HB3 0.04 0.03 0.08 -0.04 2.02 2.13 1y6nR1 PRO 28 HG2 0.03 0.05 0.06 -0.04 2.03 2.13 1y6nR1 PRO 28 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1y6nR1 PRO 28 HD2 0.05 0.08 0.18 -0.04 3.68 3.95 1y6nR1 PRO 28 HD3 0.06 0.17 0.18 -0.04 3.65 4.02 1y6nR1 GLN 29 H 0.03 0.11 0.13 -0.55 8.47 8.20 1y6nR1 GLN 29 HA 0.02 -0.00 0.28 -0.75 4.36 3.90 1y6nR1 GLN 29 HB2 0.01 0.17 0.17 -0.04 2.15 2.46 1y6nR1 GLN 29 HB3 0.01 -0.04 0.12 -0.04 2.02 2.07 1y6nR1 GLN 29 HG2 0.02 -0.18 -0.49 -0.04 2.40 1.71 1y6nR1 GLN 29 HG3 0.01 0.07 -0.17 -0.04 2.39 2.25 1y6nR1 GLN 29 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1y6nR1 GLN 29 HE22 0.01 -0.02 -0.04 -0.04 7.69 7.60 1y6nR1 GLN 30 H 0.05 0.09 -0.27 -0.55 8.47 7.79 1y6nR1 GLN 30 HA 0.01 0.05 0.32 -0.75 4.36 3.98 1y6nR1 GLN 30 HB2 0.10 0.12 -0.05 -0.04 2.15 2.28 1y6nR1 GLN 30 HB3 0.07 -0.06 0.05 -0.04 2.02 2.04 1y6nR1 GLN 30 HG2 -0.00 0.19 -0.14 -0.04 2.40 2.40 1y6nR1 GLN 30 HG3 0.01 -0.07 -0.06 -0.04 2.39 2.22 1y6nR1 GLN 30 HE21 0.08 -0.07 -0.03 -0.04 6.97 6.91 1y6nR1 GLN 30 HE22 0.01 0.32 -0.04 -0.04 7.69 7.94 1y6nR1 SER 31 H -0.01 0.10 0.17 -0.55 8.46 8.17 1y6nR1 SER 31 HA -0.00 0.09 0.48 -0.75 4.49 4.31 1y6nR1 SER 31 HB2 -0.02 -0.11 0.13 -0.04 3.95 3.91 1y6nR1 SER 31 HB3 -0.02 0.12 0.11 -0.04 3.93 4.11 1y6nR1 GLU 32 H -0.00 0.11 0.17 -0.55 8.60 8.33 1y6nR1 GLU 32 HA 0.01 0.16 0.43 -0.75 4.29 4.13 1y6nR1 GLU 32 HB2 0.00 -0.03 0.18 -0.04 2.09 2.20 1y6nR1 GLU 32 HB3 -0.00 0.00 0.01 -0.04 1.99 1.96 1y6nR1 GLU 32 HG2 0.01 0.03 0.07 -0.04 2.34 2.41 1y6nR1 GLU 32 HG3 0.01 0.03 0.07 -0.04 2.34 2.41 1y6nR1 SER 33 H -0.02 -0.00 -0.14 -0.55 8.46 7.75 1y6nR1 SER 33 HA -0.02 0.10 0.35 -0.75 4.49 4.17 1y6nR1 SER 33 HB2 -0.03 -0.01 0.15 -0.04 3.95 4.02 1y6nR1 SER 33 HB3 -0.02 -0.04 0.09 -0.04 3.93 3.92 1y6nR1 THR 34 H -0.05 0.36 -0.76 -0.55 8.28 7.28 1y6nR1 THR 34 HA -0.12 0.25 1.06 -0.75 4.39 4.83 1y6nR1 THR 34 HB -0.10 0.12 0.05 -0.04 4.32 4.35 1y6nR1 THR 34 HG23 -0.31 0.01 -0.11 -0.04 1.22 0.77 1y6nR1 CYS 35 H -0.22 0.66 0.43 -0.55 8.50 8.82 1y6nR1 CYS 35 HA -0.24 0.22 0.73 -0.75 4.58 4.53 1y6nR1 CYS 35 HB2 0.01 -0.33 0.03 -0.04 2.97 2.64 1y6nR1 CYS 35 HB3 -0.02 0.06 -0.18 -0.04 2.97 2.79 1y6nR1 TYR 36 H 0.12 0.32 0.34 -0.55 8.29 8.51 1y6nR1 TYR 36 HA -0.17 0.31 1.13 -0.75 4.56 5.08 1y6nR1 TYR 36 HB2 -0.15 -0.02 0.02 -0.04 3.06 2.86 1y6nR1 TYR 36 HB3 -0.63 -0.03 -0.10 -0.04 2.98 2.19 1y6nR1 TYR 36 HD2 0.09 0.07 -0.06 -0.04 7.15 7.20 1y6nR1 TYR 36 HE2 0.16 0.02 -0.05 -0.04 6.85 6.94 1y6nR1 GLU 37 H -0.15 0.65 0.32 -0.55 8.60 8.86 1y6nR1 GLU 37 HA -0.06 0.28 0.80 -0.75 4.29 4.55 1y6nR1 GLU 37 HB2 -0.12 0.10 0.04 -0.04 2.09 2.08 1y6nR1 GLU 37 HB3 -0.17 -0.07 0.15 -0.04 1.99 1.85 1y6nR1 GLU 37 HG2 0.23 -0.08 -0.24 -0.04 2.34 2.20 1y6nR1 GLU 37 HG3 0.03 0.07 0.12 -0.04 2.34 2.53 1y6nR1 VAL 38 H -0.15 0.30 0.24 -0.55 8.24 8.08 1y6nR1 VAL 38 HA -0.15 0.40 1.01 -0.75 4.13 4.64 1y6nR1 VAL 38 HB -0.39 -0.14 0.05 -0.04 2.12 1.60 1y6nR1 VAL 38 HG13 -0.16 0.01 -0.08 -0.04 0.97 0.70 1y6nR1 VAL 38 HG23 -0.39 0.02 -0.17 -0.04 0.95 0.37 1y6nR1 ALA 39 H -0.06 0.58 0.35 -0.55 8.40 8.73 1y6nR1 ALA 39 HA 0.00 0.15 1.03 -0.75 4.34 4.77 1y6nR1 ALA 39 HB3 -0.33 -0.01 -0.21 -0.04 1.41 0.83 1y6nR1 LEU 40 H 0.12 0.82 0.36 -0.55 8.37 9.11 1y6nR1 LEU 40 HA 0.21 0.24 1.22 -0.75 4.35 5.27 1y6nR1 LEU 40 HB2 0.08 -0.06 -0.02 -0.04 1.64 1.60 1y6nR1 LEU 40 HB3 0.09 0.03 0.06 -0.04 1.64 1.78 1y6nR1 LEU 40 HG 0.20 0.03 -0.15 -0.04 1.64 1.68 1y6nR1 LEU 40 HD13 0.13 0.00 -0.02 -0.04 0.93 1.00 1y6nR1 LEU 40 HD23 -0.05 -0.02 -0.11 -0.04 0.89 0.67 1y6nR1 LEU 41 H -0.05 0.59 0.41 -0.55 8.37 8.77 1y6nR1 LEU 41 HA -0.45 0.25 0.98 -0.75 4.35 4.36 1y6nR1 LEU 41 HB2 -2.92 -0.04 -0.14 -0.04 1.64 -1.50 1y6nR1 LEU 41 HB3 -0.98 -0.07 0.19 -0.04 1.64 0.74 1y6nR1 LEU 41 HG -1.12 -0.04 -0.10 -0.04 1.64 0.34 1y6nR1 LEU 41 HD13 -0.33 0.01 -0.39 -0.04 0.93 0.18 1y6nR1 LEU 41 HD23 -1.24 0.04 -0.08 -0.04 0.89 -0.43 1y6nR1 ARG 42 H -0.19 0.30 0.18 -0.55 8.46 8.19 1y6nR1 ARG 42 HA -0.39 0.11 0.82 -0.75 4.34 4.13 1y6nR1 ARG 42 HB2 -0.08 -0.01 0.03 -0.04 1.90 1.80 1y6nR1 ARG 42 HB3 -0.14 0.02 0.11 -0.04 1.80 1.75 1y6nR1 ARG 42 HG2 -0.17 -0.01 -0.17 -0.04 1.67 1.28 1y6nR1 ARG 42 HG3 -0.30 0.16 -0.26 -0.04 1.67 1.23 1y6nR1 ARG 42 HD2 -0.88 -0.02 -0.04 -0.04 3.22 2.24 1y6nR1 ARG 42 HD3 -0.13 -0.01 -0.05 -0.04 3.22 2.99 1y6nR1 TYR 43 H -0.20 0.67 0.28 -0.55 8.29 8.50 1y6nR1 TYR 43 HA -0.20 -0.05 0.39 -0.75 4.56 3.95 1y6nR1 TYR 43 HB2 -0.17 0.03 -0.10 -0.04 3.06 2.78 1y6nR1 TYR 43 HB3 -0.19 -0.01 -0.01 -0.04 2.98 2.72 1y6nR1 TYR 43 HD2 -0.11 -0.02 -0.08 -0.04 7.15 6.90 1y6nR1 TYR 43 HE2 -0.06 -0.01 -0.04 -0.04 6.85 6.70 1y6nR1 GLY 44 H -0.51 0.06 0.19 -0.55 8.43 7.63 1y6nR1 GLY 44 HA2 -0.41 -0.02 0.30 -0.51 4.01 3.38 1y6nR1 GLY 44 HA3 -0.26 0.21 0.87 -0.51 4.01 4.32 1y6nR1 ILE 45 H -0.25 0.23 0.10 -0.55 8.25 7.77 1y6nR1 ILE 45 HA -0.14 0.10 0.67 -0.75 4.18 4.06 1y6nR1 ILE 45 HB -0.15 0.03 0.11 -0.04 1.89 1.84 1y6nR1 ILE 45 HG12 -0.11 0.16 -0.07 -0.04 1.49 1.43 1y6nR1 ILE 45 HG13 -0.14 -0.07 -0.74 -0.04 1.21 0.21 1y6nR1 ILE 45 HG23 -0.09 -0.00 -0.15 -0.04 0.93 0.65 1y6nR1 ILE 45 HD13 -0.08 -0.02 -0.08 -0.04 0.88 0.66 1y6nR1 GLU 46 H -0.11 0.18 0.03 -0.55 8.60 8.14 1y6nR1 GLU 46 HA -0.15 0.05 0.53 -0.75 4.29 3.97 1y6nR1 GLU 46 HB2 -0.04 0.03 0.23 -0.04 2.09 2.26 1y6nR1 GLU 46 HB3 -0.04 0.02 0.08 -0.04 1.99 2.01 1y6nR1 GLU 46 HG2 -0.05 0.03 0.03 -0.04 2.34 2.31 1y6nR1 GLU 46 HG3 -0.11 -0.03 -0.01 -0.04 2.34 2.15 1y6nR1 SER 47 H -0.25 0.32 0.11 -0.55 8.46 8.10 1y6nR1 SER 47 HA 0.03 -0.03 0.40 -0.75 4.49 4.14 1y6nR1 SER 47 HB2 -0.00 0.02 0.06 -0.04 3.95 3.98 1y6nR1 SER 47 HB3 -0.04 0.21 -0.16 -0.04 3.93 3.90 1y6nR1 TRP 48 H 0.28 0.08 0.11 -0.55 7.97 7.89 1y6nR1 TRP 48 HA -0.09 0.27 0.69 -0.75 4.62 4.74 1y6nR1 TRP 48 HB2 -0.22 -0.02 -0.01 -0.04 3.23 2.94 1y6nR1 TRP 48 HB3 -0.28 -0.03 -0.12 -0.04 3.23 2.76 1y6nR1 TRP 48 HD1 -0.14 -0.02 -0.04 -0.04 7.22 6.98 1y6nR1 TRP 48 HE1 -0.11 0.01 -0.09 -0.04 10.20 9.97 1y6nR1 TRP 48 HE3 -0.23 -0.05 -0.57 -0.04 7.59 6.69 1y6nR1 TRP 48 HZ2 -0.06 0.02 -0.12 -0.04 7.44 7.23 1y6nR1 TRP 48 HZ3 -0.10 0.02 -0.38 -0.04 7.13 6.63 1y6nR1 TRP 48 HH2 -0.03 0.01 -0.31 -0.04 7.19 6.82 1y6nR1 ASN 49 H 0.17 0.42 0.25 -0.55 8.53 8.83 1y6nR1 ASN 49 HA 0.06 0.13 0.87 -0.75 4.76 5.07 1y6nR1 ASN 49 HB2 0.06 -0.03 0.14 -0.04 2.88 3.00 1y6nR1 ASN 49 HB3 0.05 0.05 -0.02 -0.04 2.79 2.83 1y6nR1 ASN 49 HD21 -0.00 0.01 -0.10 -0.04 7.03 6.90 1y6nR1 ASN 49 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.66 1y6nR1 SER 50 H 0.04 0.17 0.09 -0.55 8.46 8.21 1y6nR1 SER 50 HA 0.02 0.07 0.54 -0.75 4.49 4.37 1y6nR1 SER 50 HB2 0.06 -0.00 0.05 -0.04 3.95 4.01 1y6nR1 SER 50 HB3 0.04 0.00 0.01 -0.04 3.93 3.93 1y6nR1 ILE 51 H -0.04 0.76 0.48 -0.55 8.25 8.90 1y6nR1 ILE 51 HA 0.02 0.16 0.80 -0.75 4.18 4.41 1y6nR1 ILE 51 HB -0.19 -0.02 -0.01 -0.04 1.89 1.63 1y6nR1 ILE 51 HG12 0.00 -0.02 -0.03 -0.04 1.49 1.41 1y6nR1 ILE 51 HG13 0.04 -0.06 -0.10 -0.04 1.21 1.05 1y6nR1 ILE 51 HG23 0.12 -0.02 -0.05 -0.04 0.93 0.95 1y6nR1 ILE 51 HD13 0.05 0.00 -0.32 -0.04 0.88 0.57 1y6nR1 SER 52 H -0.14 0.36 0.23 -0.55 8.46 8.37 1y6nR1 SER 52 HA -0.03 0.15 0.79 -0.75 4.49 4.64 1y6nR1 SER 52 HB2 -0.66 -0.01 -0.14 -0.04 3.95 3.10 1y6nR1 SER 52 HB3 -0.28 -0.05 0.04 -0.04 3.93 3.60 1y6nR1 GLN 53 H 0.00 0.19 0.09 -0.55 8.47 8.21 1y6nR1 GLN 53 HA 0.00 0.07 0.45 -0.75 4.36 4.13 1y6nR1 GLN 53 HB2 0.01 0.01 0.05 -0.04 2.15 2.17 1y6nR1 GLN 53 HB3 0.00 0.04 0.02 -0.04 2.02 2.04 1y6nR1 GLN 53 HG2 0.02 -0.03 0.00 -0.04 2.40 2.35 1y6nR1 GLN 53 HG3 0.02 0.02 0.00 -0.04 2.39 2.39 1y6nR1 GLN 53 HE21 0.02 0.00 -0.03 -0.04 6.97 6.92 1y6nR1 GLN 53 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 1y6nR1 CYS 54 H 0.01 0.07 -0.11 -0.55 8.50 7.92 1y6nR1 CYS 54 HA -0.01 0.20 0.49 -0.75 4.58 4.51 1y6nR1 CYS 54 HB2 -0.01 0.14 -0.30 -0.04 2.97 2.75 1y6nR1 CYS 54 HB3 0.01 -0.08 -0.04 -0.04 2.97 2.83 1y6nR1 SER 55 H 0.09 0.22 0.23 -0.55 8.46 8.45 1y6nR1 SER 55 HA 0.16 0.12 0.83 -0.75 4.49 4.84 1y6nR1 SER 55 HB2 0.16 -0.01 -0.13 -0.04 3.95 3.93 1y6nR1 SER 55 HB3 0.33 0.02 0.10 -0.04 3.93 4.34 1y6nR1 GLN 56 H 0.13 0.19 0.05 -0.55 8.47 8.29 1y6nR1 GLN 56 HA 0.18 0.24 0.88 -0.75 4.36 4.90 1y6nR1 GLN 56 HB2 0.07 -0.06 0.22 -0.04 2.15 2.34 1y6nR1 GLN 56 HB3 0.07 0.05 0.23 -0.04 2.02 2.33 1y6nR1 GLN 56 HG2 0.03 0.30 0.03 -0.04 2.40 2.72 1y6nR1 GLN 56 HG3 0.05 -0.15 -0.12 -0.04 2.39 2.13 1y6nR1 GLN 56 HE21 0.01 -0.10 -0.01 -0.04 6.97 6.84 1y6nR1 GLN 56 HE22 0.01 0.28 0.05 -0.04 7.69 7.99 1y6nR1 THR 57 H 0.38 0.45 -0.24 -0.55 8.28 8.32 1y6nR1 THR 57 HA 0.03 0.17 0.65 -0.75 4.39 4.48 1y6nR1 THR 57 HB -0.12 -0.13 0.20 -0.04 4.32 4.22 1y6nR1 THR 57 HG23 0.05 -0.02 -0.18 -0.04 1.22 1.04 1y6nR1 LEU 58 H -0.35 0.14 0.11 -0.55 8.37 7.73 1y6nR1 LEU 58 HA -1.45 0.21 0.78 -0.75 4.35 3.14 1y6nR1 LEU 58 HB2 -0.34 -0.05 0.10 -0.04 1.64 1.31 1y6nR1 LEU 58 HB3 -0.58 0.16 0.29 -0.04 1.64 1.48 1y6nR1 LEU 58 HG -0.10 -0.05 -0.22 -0.04 1.64 1.23 1y6nR1 LEU 58 HD13 -0.06 0.01 0.06 -0.04 0.93 0.89 1y6nR1 LEU 58 HD23 -0.09 0.07 -0.03 -0.04 0.89 0.80 1y6nR1 SER 59 H -0.86 0.23 0.02 -0.55 8.46 7.31 1y6nR1 SER 59 HA -1.10 0.22 0.54 -0.75 4.49 3.38 1y6nR1 SER 59 HB2 -0.97 0.13 0.17 -0.04 3.95 3.24 1y6nR1 SER 59 HB3 -0.64 0.08 -0.16 -0.04 3.93 3.17 1y6nR1 TYR 60 H -0.23 0.59 0.29 -0.55 8.29 8.39 1y6nR1 TYR 60 HA -0.05 0.12 0.66 -0.75 4.56 4.54 1y6nR1 TYR 60 HB2 0.32 0.07 -0.32 -0.04 3.06 3.09 1y6nR1 TYR 60 HB3 0.06 -0.06 -0.09 -0.04 2.98 2.85 1y6nR1 TYR 60 HD2 0.06 -0.01 -0.22 -0.04 7.15 6.94 1y6nR1 TYR 60 HE2 0.04 0.02 -0.07 -0.04 6.85 6.80 1y6nR1 ASP 61 H -0.70 0.22 0.10 -0.55 8.40 7.47 1y6nR1 ASP 61 HA -0.18 0.14 0.79 -0.75 4.63 4.62 1y6nR1 ASP 61 HB2 -0.22 0.07 0.07 -0.04 2.71 2.58 1y6nR1 ASP 61 HB3 -0.26 0.03 0.21 -0.04 2.70 2.64 1y6nR1 LEU 62 H 0.02 0.58 0.32 -0.55 8.37 8.74 1y6nR1 LEU 62 HA 0.16 0.15 0.62 -0.75 4.35 4.53 1y6nR1 LEU 62 HB2 0.19 0.15 0.04 -0.04 1.64 1.98 1y6nR1 LEU 62 HB3 0.13 -0.03 0.06 -0.04 1.64 1.76 1y6nR1 LEU 62 HG 0.14 0.01 -0.14 -0.04 1.64 1.60 1y6nR1 LEU 62 HD13 -0.07 0.01 -0.09 -0.04 0.93 0.74 1y6nR1 LEU 62 HD23 0.21 0.01 -0.17 -0.04 0.89 0.91 1y6nR1 THR 63 H 0.00 0.11 -0.37 -0.55 8.28 7.47 1y6nR1 THR 63 HA 0.11 0.05 0.30 -0.75 4.39 4.09 1y6nR1 THR 63 HB -0.01 0.04 -0.02 -0.04 4.32 4.28 1y6nR1 THR 63 HG23 -0.00 0.06 -0.28 -0.04 1.22 0.95 1y6nR1 ALA 64 H 0.03 0.17 -0.18 -0.55 8.40 7.87 1y6nR1 ALA 64 HA 0.05 0.09 0.29 -0.75 4.34 4.02 1y6nR1 ALA 64 HB3 0.04 0.03 0.04 -0.04 1.41 1.48 1y6nR1 VAL 65 H 0.08 0.13 -0.61 -0.55 8.24 7.29 1y6nR1 VAL 65 HA 0.07 0.22 0.85 -0.75 4.13 4.52 1y6nR1 VAL 65 HB 0.06 -0.00 0.10 -0.04 2.12 2.23 1y6nR1 VAL 65 HG13 0.08 -0.00 -0.08 -0.04 0.97 0.92 1y6nR1 VAL 65 HG23 0.08 -0.02 -0.07 -0.04 0.95 0.90 1y6nR1 THR 66 H 0.09 0.53 -0.16 -0.55 8.28 8.19 1y6nR1 THR 66 HA -0.33 0.21 0.95 -0.75 4.39 4.46 1y6nR1 THR 66 HB -0.30 -0.11 0.15 -0.04 4.32 4.02 1y6nR1 THR 66 HG23 -0.52 0.01 -0.16 -0.04 1.22 0.50 1y6nR1 LEU 67 H 0.15 0.28 -0.23 -0.55 8.37 8.02 1y6nR1 LEU 67 HA 0.47 0.03 0.34 -0.75 4.35 4.44 1y6nR1 LEU 67 HB2 0.16 0.02 0.03 -0.04 1.64 1.82 1y6nR1 LEU 67 HB3 0.23 -0.00 0.08 -0.04 1.64 1.90 1y6nR1 LEU 67 HG 0.13 0.16 0.03 -0.04 1.64 1.92 1y6nR1 LEU 67 HD13 0.05 -0.00 0.04 -0.04 0.93 0.98 1y6nR1 LEU 67 HD23 0.19 -0.04 -0.12 -0.04 0.89 0.89 1y6nR1 ASP 68 H 0.23 0.10 -0.60 -0.55 8.40 7.58 1y6nR1 ASP 68 HA 0.24 0.21 0.64 -0.75 4.63 4.96 1y6nR1 ASP 68 HB2 0.24 0.03 -0.07 -0.04 2.71 2.86 1y6nR1 ASP 68 HB3 0.12 -0.01 0.01 -0.04 2.70 2.77 1y6nR1 LEU 69 H 0.03 0.54 -0.24 -0.55 8.37 8.16 1y6nR1 LEU 69 HA -0.09 -0.03 0.29 -0.75 4.35 3.77 1y6nR1 LEU 69 HB2 -0.47 0.14 0.10 -0.04 1.64 1.37 1y6nR1 LEU 69 HB3 -0.96 -0.01 0.04 -0.04 1.64 0.67 1y6nR1 LEU 69 HG -1.07 -0.01 -0.36 -0.04 1.64 0.16 1y6nR1 LEU 69 HD13 -0.72 -0.06 -0.18 -0.04 0.93 -0.07 1y6nR1 LEU 69 HD23 -1.13 0.01 -0.20 -0.04 0.89 -0.48 1y6nR1 TYR 70 H -0.28 0.16 -0.30 -0.55 8.29 7.32 1y6nR1 TYR 70 HA -0.24 0.10 0.53 -0.75 4.56 4.20 1y6nR1 TYR 70 HB2 -0.37 0.05 -0.01 -0.04 3.06 2.69 1y6nR1 TYR 70 HB3 -0.36 0.05 0.14 -0.04 2.98 2.78 1y6nR1 TYR 70 HD2 -0.30 0.08 -0.03 -0.04 7.15 6.86 1y6nR1 TYR 70 HE2 -0.78 0.02 -0.05 -0.04 6.85 5.99 1y6nR1 HIS 71 H -0.03 0.53 -0.32 -0.55 8.41 8.05 1y6nR1 HIS 71 HA -0.00 0.19 0.85 -0.75 4.63 4.91 1y6nR1 HIS 71 HB2 0.04 -0.00 0.01 -0.04 3.26 3.27 1y6nR1 HIS 71 HB3 0.02 -0.03 0.15 -0.04 3.20 3.30 1y6nR1 HIS 71 HD2 0.13 -0.01 -0.08 -0.04 6.97 6.96 1y6nR1 HIS 71 HE1 0.03 0.02 -0.07 -0.04 7.75 7.69 1y6nR1 SER 72 H -0.07 0.20 0.03 -0.55 8.46 8.07 1y6nR1 SER 72 HA -0.04 0.23 0.90 -0.75 4.49 4.82 1y6nR1 SER 72 HB2 -0.20 -0.03 0.15 -0.04 3.95 3.82 1y6nR1 SER 72 HB3 -0.07 0.04 -0.07 -0.04 3.93 3.79 1y6nR1 ASN 73 H -0.12 0.23 0.15 -0.55 8.53 8.24 1y6nR1 ASN 73 HA -0.09 0.15 0.77 -0.75 4.76 4.84 1y6nR1 ASN 73 HB2 0.07 0.12 0.11 -0.04 2.88 3.14 1y6nR1 ASN 73 HB3 0.06 -0.03 0.19 -0.04 2.79 2.97 1y6nR1 ASN 73 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 1y6nR1 ASN 73 HD22 0.01 0.07 0.02 -0.04 7.74 7.80 1y6nR1 GLY 74 H -0.22 -0.00 -0.30 -0.55 8.43 7.35 1y6nR1 GLY 74 HA2 -0.15 -0.03 0.44 -0.51 4.01 3.77 1y6nR1 GLY 74 HA3 -0.19 0.18 0.45 -0.51 4.01 3.94 1y6nR1 TYR 75 H 0.14 0.53 0.38 -0.55 8.29 8.80 1y6nR1 TYR 75 HA -0.04 0.12 1.12 -0.75 4.56 5.01 1y6nR1 TYR 75 HB2 0.10 -0.10 0.02 -0.04 3.06 3.05 1y6nR1 TYR 75 HB3 0.03 0.13 0.21 -0.04 2.98 3.31 1y6nR1 TYR 75 HD2 -0.07 0.02 -0.15 -0.04 7.15 6.91 1y6nR1 TYR 75 HE2 -0.06 -0.00 -0.08 -0.04 6.85 6.67 1y6nR1 ARG 76 H 0.05 0.77 0.44 -0.55 8.46 9.17 1y6nR1 ARG 76 HA 0.20 0.14 0.90 -0.75 4.34 4.83 1y6nR1 ARG 76 HB2 -0.35 -0.05 0.08 -0.04 1.90 1.53 1y6nR1 ARG 76 HB3 0.19 0.05 -0.02 -0.04 1.80 1.97 1y6nR1 ARG 76 HG2 0.02 -0.02 -0.23 -0.04 1.67 1.40 1y6nR1 ARG 76 HG3 0.03 -0.02 -0.09 -0.04 1.67 1.54 1y6nR1 ARG 76 HD2 0.22 0.04 -0.03 -0.04 3.22 3.40 1y6nR1 ARG 76 HD3 0.15 0.09 0.01 -0.04 3.22 3.42 1y6nR1 ALA 77 H 0.34 0.20 0.25 -0.55 8.40 8.65 1y6nR1 ALA 77 HA 0.34 0.32 1.10 -0.75 4.34 5.35 1y6nR1 ALA 77 HB3 0.10 -0.01 0.02 -0.04 1.41 1.48 1y6nR1 ARG 78 H 0.09 0.43 0.37 -0.55 8.46 8.79 1y6nR1 ARG 78 HA 0.01 0.26 0.77 -0.75 4.34 4.62 1y6nR1 ARG 78 HB2 -0.17 0.02 -0.18 -0.04 1.90 1.53 1y6nR1 ARG 78 HB3 -0.30 -0.01 -0.29 -0.04 1.80 1.16 1y6nR1 ARG 78 HG2 -0.76 0.01 -0.11 -0.04 1.67 0.77 1y6nR1 ARG 78 HG3 -0.78 0.03 -0.28 -0.04 1.67 0.59 1y6nR1 ARG 78 HD2 -1.31 0.00 -0.19 -0.04 3.22 1.68 1y6nR1 ARG 78 HD3 -2.99 -0.01 -0.20 -0.04 3.22 -0.02 1y6nR1 VAL 79 H 0.03 0.60 0.33 -0.55 8.24 8.66 1y6nR1 VAL 79 HA -0.01 0.44 0.99 -0.75 4.13 4.80 1y6nR1 VAL 79 HB -0.44 0.04 -0.04 -0.04 2.12 1.64 1y6nR1 VAL 79 HG13 -1.07 -0.00 -0.18 -0.04 0.97 -0.32 1y6nR1 VAL 79 HG23 -0.52 -0.01 -0.34 -0.04 0.95 0.04 1y6nR1 ARG 80 H -0.21 0.35 0.29 -0.55 8.46 8.34 1y6nR1 ARG 80 HA -0.23 0.20 0.74 -0.75 4.34 4.29 1y6nR1 ARG 80 HB2 -0.69 0.18 -0.10 -0.04 1.90 1.24 1y6nR1 ARG 80 HB3 -1.15 -0.09 -0.23 -0.04 1.80 0.28 1y6nR1 ARG 80 HG2 -1.37 -0.06 0.02 -0.04 1.67 0.22 1y6nR1 ARG 80 HG3 -0.67 0.03 -0.18 -0.04 1.67 0.81 1y6nR1 ARG 80 HD2 -1.15 0.19 -0.10 -0.04 3.22 2.11 1y6nR1 ARG 80 HD3 -3.49 -0.08 -0.14 -0.04 3.22 -0.54 1y6nR1 ALA 81 H -0.10 0.20 0.20 -0.55 8.40 8.15 1y6nR1 ALA 81 HA -0.25 0.18 0.74 -0.75 4.34 4.26 1y6nR1 ALA 81 HB3 -0.07 0.03 0.07 -0.04 1.41 1.40 1y6nR1 VAL 82 H -0.27 0.82 0.48 -0.55 8.24 8.72 1y6nR1 VAL 82 HA -0.10 0.21 0.96 -0.75 4.13 4.45 1y6nR1 VAL 82 HB -0.06 0.07 -0.02 -0.04 2.12 2.08 1y6nR1 VAL 82 HG13 -0.12 0.01 -0.20 -0.04 0.97 0.61 1y6nR1 VAL 82 HG23 -0.11 0.01 -0.09 -0.04 0.95 0.72 1y6nR1 ASP 83 H -0.11 0.76 0.13 -0.55 8.40 8.63 1y6nR1 ASP 83 HA -0.09 0.18 0.74 -0.75 4.63 4.70 1y6nR1 ASP 83 HB2 -0.10 0.01 -0.16 -0.04 2.71 2.41 1y6nR1 ASP 83 HB3 -0.09 -0.00 0.05 -0.04 2.70 2.62 1y6nR1 GLY 84 H -0.06 0.18 0.12 -0.55 8.43 8.12 1y6nR1 GLY 84 HA2 -0.05 0.02 0.36 -0.51 4.01 3.84 1y6nR1 GLY 84 HA3 -0.06 0.02 0.56 -0.51 4.01 4.02 1y6nR1 SER 85 H -0.08 0.10 0.23 -0.55 8.46 8.17 1y6nR1 SER 85 HA -0.08 0.14 0.57 -0.75 4.49 4.37 1y6nR1 SER 85 HB2 -0.08 0.01 0.13 -0.04 3.95 3.97 1y6nR1 SER 85 HB3 -0.06 -0.04 0.09 -0.04 3.93 3.88 1y6nR1 ARG 86 H -0.15 0.26 -0.06 -0.55 8.46 7.96 1y6nR1 ARG 86 HA -0.50 0.18 0.96 -0.75 4.34 4.23 1y6nR1 ARG 86 HB2 -0.18 0.01 0.13 -0.04 1.90 1.82 1y6nR1 ARG 86 HB3 -0.16 -0.04 0.07 -0.04 1.80 1.62 1y6nR1 ARG 86 HG2 -0.11 0.02 0.15 -0.04 1.67 1.69 1y6nR1 ARG 86 HG3 -0.12 -0.04 -0.05 -0.04 1.67 1.41 1y6nR1 ARG 86 HD2 -0.09 -0.02 0.00 -0.04 3.22 3.07 1y6nR1 ARG 86 HD3 -0.08 -0.01 0.03 -0.04 3.22 3.12 1y6nR1 HIS 87 H -0.49 0.21 0.25 -0.55 8.41 7.83 1y6nR1 HIS 87 HA -0.17 0.17 0.74 -0.75 4.63 4.61 1y6nR1 HIS 87 HB2 -0.34 0.10 0.08 -0.04 3.26 3.06 1y6nR1 HIS 87 HB3 -0.24 0.02 0.09 -0.04 3.20 3.04 1y6nR1 HIS 87 HD2 -0.13 0.02 -0.21 -0.04 6.97 6.61 1y6nR1 HIS 87 HE1 -0.08 -0.05 -0.00 -0.04 7.75 7.57 1y6nR1 SER 88 H -0.15 0.43 0.20 -0.55 8.46 8.40 1y6nR1 SER 88 HA -0.08 0.19 0.81 -0.75 4.49 4.65 1y6nR1 SER 88 HB2 -0.08 -0.23 -0.20 -0.04 3.95 3.40 1y6nR1 SER 88 HB3 -0.07 0.16 -0.35 -0.04 3.93 3.62 1y6nR1 GLN 89 H -0.09 0.09 0.10 -0.55 8.47 8.03 1y6nR1 GLN 89 HA -0.14 0.04 0.50 -0.75 4.36 4.01 1y6nR1 GLN 89 HB2 -0.03 -0.00 0.05 -0.04 2.15 2.13 1y6nR1 GLN 89 HB3 -0.00 0.05 0.12 -0.04 2.02 2.15 1y6nR1 GLN 89 HG2 -0.03 -0.01 0.07 -0.04 2.40 2.38 1y6nR1 GLN 89 HG3 -0.01 -0.00 0.05 -0.04 2.39 2.39 1y6nR1 GLN 89 HE21 -0.01 -0.02 -0.02 -0.04 6.97 6.89 1y6nR1 GLN 89 HE22 -0.03 0.01 -0.05 -0.04 7.69 7.59 1y6nR1 TRP 90 H 0.08 0.04 0.15 -0.55 7.97 7.70 1y6nR1 TRP 90 HA -0.17 0.23 0.59 -0.75 4.62 4.51 1y6nR1 TRP 90 HB2 -0.24 -0.05 0.03 -0.04 3.23 2.93 1y6nR1 TRP 90 HB3 -0.32 -0.03 -0.13 -0.04 3.23 2.71 1y6nR1 TRP 90 HD1 -0.23 -0.03 -0.02 -0.04 7.22 6.91 1y6nR1 TRP 90 HE1 -0.24 -0.01 -0.08 -0.04 10.20 9.84 1y6nR1 TRP 90 HE3 -0.29 -0.02 -0.44 -0.04 7.59 6.80 1y6nR1 TRP 90 HZ2 -0.21 -0.01 -0.12 -0.04 7.44 7.06 1y6nR1 TRP 90 HZ3 -0.24 0.26 -0.23 -0.04 7.13 6.89 1y6nR1 TRP 90 HH2 -0.17 -0.03 -0.22 -0.04 7.19 6.73 1y6nR1 THR 91 H 0.13 0.58 0.29 -0.55 8.28 8.72 1y6nR1 THR 91 HA 0.07 0.14 0.86 -0.75 4.39 4.71 1y6nR1 THR 91 HB 0.02 -0.09 0.16 -0.04 4.32 4.37 1y6nR1 THR 91 HG23 0.09 0.00 -0.24 -0.04 1.22 1.04 1y6nR1 VAL 92 H 0.07 0.17 0.05 -0.55 8.24 7.97 1y6nR1 VAL 92 HA 0.07 0.14 0.97 -0.75 4.13 4.56 1y6nR1 VAL 92 HB 0.26 0.01 0.07 -0.04 2.12 2.42 1y6nR1 VAL 92 HG13 -0.09 -0.02 -0.12 -0.04 0.97 0.70 1y6nR1 VAL 92 HG23 0.13 0.06 -0.16 -0.04 0.95 0.94 1y6nR1 THR 93 H 0.20 0.47 0.34 -0.55 8.28 8.74 1y6nR1 THR 93 HA 0.20 0.33 0.59 -0.75 4.39 4.75 1y6nR1 THR 93 HB 0.27 -0.06 0.15 -0.04 4.32 4.64 1y6nR1 THR 93 HG23 0.21 0.03 -0.09 -0.04 1.22 1.32 1y6nR1 ASN 94 H 0.17 0.12 0.29 -0.55 8.53 8.57 1y6nR1 ASN 94 HA 0.10 0.09 0.46 -0.75 4.76 4.66 1y6nR1 ASN 94 HB2 0.11 -0.08 0.20 -0.04 2.88 3.07 1y6nR1 ASN 94 HB3 0.07 -0.01 0.05 -0.04 2.79 2.87 1y6nR1 ASN 94 HD21 0.05 0.02 0.07 -0.04 7.03 7.13 1y6nR1 ASN 94 HD22 0.05 -0.03 0.06 -0.04 7.74 7.78 1y6nR1 THR 95 H 0.15 0.01 -0.03 -0.55 8.28 7.85 1y6nR1 THR 95 HA 0.06 0.26 0.97 -0.75 4.39 4.92 1y6nR1 THR 95 HB 0.04 -0.01 0.12 -0.04 4.32 4.42 1y6nR1 THR 95 HG23 0.06 -0.00 -0.07 -0.04 1.22 1.17 1y6nR1 ARG 96 H -0.01 0.12 0.13 -0.55 8.46 8.15 1y6nR1 ARG 96 HA 0.04 0.17 0.70 -0.75 4.34 4.50 1y6nR1 ARG 96 HB2 -0.18 -0.02 0.09 -0.04 1.90 1.74 1y6nR1 ARG 96 HB3 -0.17 -0.06 0.08 -0.04 1.80 1.60 1y6nR1 ARG 96 HG2 -0.17 0.02 -0.16 -0.04 1.67 1.33 1y6nR1 ARG 96 HG3 -0.16 -0.02 -0.13 -0.04 1.67 1.32 1y6nR1 ARG 96 HD2 -0.88 -0.00 -0.07 -0.04 3.22 2.23 1y6nR1 ARG 96 HD3 -0.98 -0.07 -0.03 -0.04 3.22 2.09 1y6nR1 PHE 97 H 0.17 0.61 0.35 -0.55 8.34 8.92 1y6nR1 PHE 97 HA -0.16 0.05 0.60 -0.75 4.62 4.35 1y6nR1 PHE 97 HB2 -0.38 0.01 0.07 -0.04 3.15 2.80 1y6nR1 PHE 97 HB3 -0.35 -0.08 0.15 -0.04 3.06 2.74 1y6nR1 PHE 97 HD2 -0.53 -0.01 -0.05 -0.04 7.28 6.65 1y6nR1 PHE 97 HE2 -0.51 0.05 -0.17 -0.04 7.38 6.71 1y6nR1 PHE 97 HZ -0.34 -0.04 -0.17 -0.04 7.32 6.73 1y6nR1 SER 98 H -0.42 0.17 0.24 -0.55 8.46 7.90 1y6nR1 SER 98 HA -0.51 0.18 0.76 -0.75 4.49 4.17 1y6nR1 SER 98 HB2 -0.24 0.03 0.10 -0.04 3.95 3.79 1y6nR1 SER 98 HB3 -0.23 0.17 -0.26 -0.04 3.93 3.57 1y6nR1 VAL 99 H -0.33 0.31 0.10 -0.55 8.24 7.77 1y6nR1 VAL 99 HA -0.34 0.06 0.30 -0.75 4.13 3.40 1y6nR1 VAL 99 HB -0.26 0.06 0.02 -0.04 2.12 1.90 1y6nR1 VAL 99 HG13 -0.07 0.02 -0.04 -0.04 0.97 0.84 1y6nR1 VAL 99 HG23 0.28 0.01 -0.01 -0.04 0.95 1.19 1y6nR1 ASP 100 H -0.16 0.03 -0.39 -0.55 8.40 7.34 1y6nR1 ASP 100 HA -0.01 0.09 0.41 -0.75 4.63 4.38 1y6nR1 ASP 100 HB2 -0.08 -0.03 0.03 -0.04 2.71 2.59 1y6nR1 ASP 100 HB3 -0.03 0.05 -0.02 -0.04 2.70 2.66 1y6nR1 GLU 101 H -0.15 0.27 -0.32 -0.55 8.60 7.85 1y6nR1 GLU 101 HA 0.07 0.19 0.64 -0.75 4.29 4.44 1y6nR1 GLU 101 HB2 0.22 -0.01 0.06 -0.04 2.09 2.32 1y6nR1 GLU 101 HB3 0.24 0.01 0.14 -0.04 1.99 2.34 1y6nR1 GLU 101 HG2 0.07 0.06 -0.10 -0.04 2.34 2.33 1y6nR1 GLU 101 HG3 -0.01 -0.11 0.01 -0.04 2.34 2.20 1y6nR1 VAL 102 H 0.03 0.42 -0.60 -0.55 8.24 7.54 1y6nR1 VAL 102 HA 0.22 0.08 0.62 -0.75 4.13 4.30 1y6nR1 VAL 102 HB 0.21 0.14 0.04 -0.04 2.12 2.46 1y6nR1 VAL 102 HG13 0.37 -0.01 -0.52 -0.04 0.97 0.78 1y6nR1 VAL 102 HG23 -0.01 -0.04 -0.14 -0.04 0.95 0.72 1y6nR1 THR 103 H 0.19 0.73 0.27 -0.55 8.28 8.91 1y6nR1 THR 103 HA 0.06 0.18 0.63 -0.75 4.39 4.50 1y6nR1 THR 103 HB 0.14 0.03 0.14 -0.04 4.32 4.60 1y6nR1 THR 103 HG23 0.06 -0.00 -0.36 -0.04 1.22 0.88 1y6nR1 LEU 104 H -0.02 0.58 0.28 -0.55 8.37 8.67 1y6nR1 LEU 104 HA 0.04 -0.06 0.44 -0.75 4.35 4.02 1y6nR1 LEU 104 HB2 -0.12 0.14 0.06 -0.04 1.64 1.68 1y6nR1 LEU 104 HB3 -0.10 -0.06 -0.08 -0.04 1.64 1.36 1y6nR1 LEU 104 HG -0.13 0.16 0.07 -0.04 1.64 1.70 1y6nR1 LEU 104 HD13 -0.27 0.01 -0.15 -0.04 0.93 0.47 1y6nR1 LEU 104 HD23 -0.48 -0.03 -0.09 -0.04 0.89 0.24 1y6nR1 THR 105 H 0.04 0.22 0.29 -0.55 8.28 8.28 1y6nR1 THR 105 HA -0.03 0.21 0.78 -0.75 4.39 4.59 1y6nR1 THR 105 HB 0.03 0.08 0.10 -0.04 4.32 4.49 1y6nR1 THR 105 HG23 0.07 0.04 -0.19 -0.04 1.22 1.10 1y6nR1 VAL 106 H -0.03 0.24 0.16 -0.55 8.24 8.07 1y6nR1 VAL 106 HA -0.15 0.11 0.89 -0.75 4.13 4.22 1y6nR1 VAL 106 HB -0.06 0.05 -0.04 -0.04 2.12 2.03 1y6nR1 VAL 106 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 1y6nR1 VAL 106 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.81 1y6nR1 GLY 107 H -0.09 0.15 0.42 -0.55 8.43 8.36 1y6nR1 GLY 107 HA2 -0.00 -0.05 0.36 -0.51 4.01 3.81 1y6nR1 GLY 107 HA3 -0.02 0.09 -0.02 -0.51 4.01 3.55 1y6nR1 SER 108 H -0.03 0.52 0.19 -0.55 8.46 8.59 1y6nR1 SER 108 HA 0.02 0.07 0.35 -0.75 4.49 4.18 1y6nR1 SER 108 HB2 0.01 -0.04 0.15 -0.04 3.95 4.03 1y6nR1 SER 108 HB3 0.01 0.26 0.07 -0.04 3.93 4.23 1y6nR1 VAL 109 H 0.03 0.28 0.17 -0.55 8.24 8.17 1y6nR1 VAL 109 HA 0.02 0.27 1.09 -0.75 4.13 4.75 1y6nR1 VAL 109 HB 0.08 0.04 -0.01 -0.04 2.12 2.19 1y6nR1 VAL 109 HG13 0.15 -0.00 -0.26 -0.04 0.97 0.82 1y6nR1 VAL 109 HG23 0.06 -0.02 -0.30 -0.04 0.95 0.65 1y6nR1 ASN 110 H -0.01 0.58 0.33 -0.55 8.53 8.88 1y6nR1 ASN 110 HA -0.01 0.18 0.95 -0.75 4.76 5.13 1y6nR1 ASN 110 HB2 -0.05 -0.04 0.15 -0.04 2.88 2.90 1y6nR1 ASN 110 HB3 -0.03 0.03 -0.01 -0.04 2.79 2.74 1y6nR1 ASN 110 HD21 -0.00 -0.00 -0.08 -0.04 7.03 6.90 1y6nR1 ASN 110 HD22 -0.01 0.04 0.02 -0.04 7.74 7.75 1y6nR1 LEU 111 H -0.02 0.24 0.15 -0.55 8.37 8.20 1y6nR1 LEU 111 HA -0.11 0.30 0.97 -0.75 4.35 4.76 1y6nR1 LEU 111 HB2 -0.01 0.02 -0.04 -0.04 1.64 1.57 1y6nR1 LEU 111 HB3 -0.04 -0.01 -0.13 -0.04 1.64 1.43 1y6nR1 LEU 111 HG 0.03 -0.06 -0.52 -0.04 1.64 1.05 1y6nR1 LEU 111 HD13 0.07 0.01 -0.30 -0.04 0.93 0.66 1y6nR1 LEU 111 HD23 0.02 0.02 -0.20 -0.04 0.89 0.69 1y6nR1 GLU 112 H -0.16 0.46 0.30 -0.55 8.60 8.66 1y6nR1 GLU 112 HA -0.07 0.23 1.07 -0.75 4.29 4.76 1y6nR1 GLU 112 HB2 -0.31 -0.09 0.03 -0.04 2.09 1.67 1y6nR1 GLU 112 HB3 -0.07 0.07 -0.06 -0.04 1.99 1.88 1y6nR1 GLU 112 HG2 -0.04 0.06 -0.15 -0.04 2.34 2.16 1y6nR1 GLU 112 HG3 -0.11 0.02 -0.23 -0.04 2.34 1.98 1y6nR1 ILE 113 H -0.04 0.21 0.17 -0.55 8.25 8.03 1y6nR1 ILE 113 HA -0.14 0.16 0.82 -0.75 4.18 4.26 1y6nR1 ILE 113 HB -0.08 0.09 0.07 -0.04 1.89 1.92 1y6nR1 ILE 113 HG12 -0.03 -0.07 0.21 -0.04 1.49 1.56 1y6nR1 ILE 113 HG13 -0.03 0.03 0.14 -0.04 1.21 1.31 1y6nR1 ILE 113 HG23 -0.07 0.00 -0.01 -0.04 0.93 0.82 1y6nR1 ILE 113 HD13 -0.03 0.01 0.05 -0.04 0.88 0.87 1y6nR1 HIS 114 H -0.29 0.43 0.16 -0.55 8.41 8.17 1y6nR1 HIS 114 HA -0.23 0.26 0.92 -0.75 4.63 4.82 1y6nR1 HIS 114 HB2 -1.14 0.05 -0.02 -0.04 3.26 2.11 1y6nR1 HIS 114 HB3 -0.72 -0.54 0.21 -0.04 3.20 2.10 1y6nR1 HIS 114 HD2 -0.09 0.21 -0.36 -0.04 6.97 6.68 1y6nR1 HIS 114 HE1 0.07 0.01 -0.08 -0.04 7.75 7.71 1y6nR1 ASN 115 H -0.49 0.09 0.07 -0.55 8.53 7.66 1y6nR1 ASN 115 HA -0.16 0.10 0.41 -0.75 4.76 4.37 1y6nR1 ASN 115 HB2 -0.07 0.03 0.11 -0.04 2.88 2.92 1y6nR1 ASN 115 HB3 -0.15 -0.11 0.14 -0.04 2.79 2.62 1y6nR1 ASN 115 HD21 0.07 0.03 -0.05 -0.04 7.03 7.05 1y6nR1 ASN 115 HD22 0.21 -0.05 -0.03 -0.04 7.74 7.84 1y6nR1 GLY 116 H -0.38 0.05 -0.12 -0.55 8.43 7.43 1y6nR1 GLY 116 HA2 -0.10 0.23 0.59 -0.51 4.01 4.21 1y6nR1 GLY 116 HA3 -0.02 0.03 0.36 -0.51 4.01 3.88 1y6nR1 PHE 117 H -0.45 0.29 -0.05 -0.55 8.34 7.58 1y6nR1 PHE 117 HA -0.08 0.13 0.45 -0.75 4.62 4.36 1y6nR1 PHE 117 HB2 -0.05 0.04 -0.15 -0.04 3.15 2.94 1y6nR1 PHE 117 HB3 -0.02 0.12 -0.11 -0.04 3.06 3.00 1y6nR1 PHE 117 HD2 -0.06 0.08 -0.54 -0.04 7.28 6.71 1y6nR1 PHE 117 HE2 -0.08 0.05 -0.14 -0.04 7.38 7.18 1y6nR1 PHE 117 HZ 0.25 0.05 -0.07 -0.04 7.32 7.51 1y6nR1 ILE 118 H 0.15 0.50 0.22 -0.55 8.25 8.57 1y6nR1 ILE 118 HA -0.09 0.37 1.07 -0.75 4.18 4.78 1y6nR1 ILE 118 HB -0.11 -0.02 -0.12 -0.04 1.89 1.60 1y6nR1 ILE 118 HG12 -0.17 0.01 0.02 -0.04 1.49 1.31 1y6nR1 ILE 118 HG13 -0.02 -0.17 0.24 -0.04 1.21 1.21 1y6nR1 ILE 118 HG23 -0.25 0.02 -0.11 -0.04 0.93 0.55 1y6nR1 ILE 118 HD13 -0.24 0.00 -0.11 -0.04 0.88 0.49 1y6nR1 LEU 119 H -0.17 0.56 0.30 -0.55 8.37 8.52 1y6nR1 LEU 119 HA -0.23 0.24 1.06 -0.75 4.35 4.67 1y6nR1 LEU 119 HB2 -0.24 -0.06 -0.06 -0.04 1.64 1.24 1y6nR1 LEU 119 HB3 -0.34 -0.05 0.07 -0.04 1.64 1.29 1y6nR1 LEU 119 HG -0.22 0.11 -0.12 -0.04 1.64 1.37 1y6nR1 LEU 119 HD13 -0.13 0.00 -0.07 -0.04 0.93 0.70 1y6nR1 LEU 119 HD23 -0.08 -0.01 -0.11 -0.04 0.89 0.64 1y6nR1 GLY 120 H -0.78 0.65 0.31 -0.55 8.43 8.06 1y6nR1 GLY 120 HA2 -0.40 0.41 1.05 -0.51 4.01 4.55 1y6nR1 GLY 120 HA3 -1.62 -0.05 0.27 -0.51 4.01 2.10 1y6nR1 LYS 121 H -0.15 0.59 0.31 -0.55 8.42 8.62 1y6nR1 LYS 121 HA -0.10 0.22 1.02 -0.75 4.32 4.71 1y6nR1 LYS 121 HB2 -0.06 -0.10 0.16 -0.04 1.87 1.83 1y6nR1 LYS 121 HB3 -0.06 0.03 -0.01 -0.04 1.79 1.71 1y6nR1 LYS 121 HG2 -0.10 0.02 -0.21 -0.04 1.46 1.13 1y6nR1 LYS 121 HG3 -0.13 0.05 -0.23 -0.04 1.46 1.11 1y6nR1 LYS 121 HD2 -0.05 -0.03 -0.07 -0.04 1.69 1.50 1y6nR1 LYS 121 HD3 -0.04 0.01 -0.08 -0.04 1.68 1.53 1y6nR1 LYS 121 HE2 -0.04 -0.01 -0.12 -0.04 2.99 2.79 1y6nR1 LYS 121 HE3 -0.06 0.01 -0.16 -0.04 2.99 2.73 1y6nR1 ILE 122 H -0.05 1.22 0.36 -0.55 8.25 9.24 1y6nR1 ILE 122 HA -0.04 0.12 0.83 -0.75 4.18 4.33 1y6nR1 ILE 122 HB -0.34 -0.06 0.24 -0.04 1.89 1.69 1y6nR1 ILE 122 HG12 -0.04 -0.03 -0.14 -0.04 1.49 1.25 1y6nR1 ILE 122 HG13 0.15 0.03 -0.18 -0.04 1.21 1.16 1y6nR1 ILE 122 HG23 -0.34 -0.02 -0.24 -0.04 0.93 0.30 1y6nR1 ILE 122 HD13 -0.77 0.01 -0.16 -0.04 0.88 -0.09 1y6nR1 GLN 123 H -0.04 0.77 0.35 -0.55 8.47 9.00 1y6nR1 GLN 123 HA -0.04 0.08 0.77 -0.75 4.36 4.41 1y6nR1 GLN 123 HB2 -0.02 -0.08 0.08 -0.04 2.15 2.09 1y6nR1 GLN 123 HB3 -0.02 0.05 0.00 -0.04 2.02 2.01 1y6nR1 GLN 123 HG2 -0.02 0.09 -0.13 -0.04 2.40 2.30 1y6nR1 GLN 123 HG3 -0.01 -0.01 -0.12 -0.04 2.39 2.21 1y6nR1 GLN 123 HE21 -0.03 -0.01 -0.15 -0.04 6.97 6.74 1y6nR1 GLN 123 HE22 -0.03 0.02 -0.16 -0.04 7.69 7.48 1y6nR1 LEU 124 H -0.07 0.17 0.19 -0.55 8.37 8.11 1y6nR1 LEU 124 HA -0.22 -0.01 0.62 -0.75 4.35 3.98 1y6nR1 LEU 124 HB2 -0.09 -0.03 0.12 -0.04 1.64 1.59 1y6nR1 LEU 124 HB3 -0.49 0.08 0.13 -0.04 1.64 1.32 1y6nR1 LEU 124 HG -0.11 0.04 0.02 -0.04 1.64 1.55 1y6nR1 LEU 124 HD13 0.07 -0.01 0.02 -0.04 0.93 0.97 1y6nR1 LEU 124 HD23 -0.48 0.00 0.00 -0.04 0.89 0.37 1y6nR1 PRO 125 HA 0.05 0.00 0.46 -0.51 4.44 4.44 1y6nR1 PRO 125 HB2 0.31 0.07 0.01 -0.04 2.28 2.64 1y6nR1 PRO 125 HB3 0.08 0.06 -0.05 -0.04 2.02 2.07 1y6nR1 PRO 125 HG2 0.14 -0.02 0.20 -0.04 2.03 2.30 1y6nR1 PRO 125 HG3 0.02 0.06 0.16 -0.04 2.03 2.23 1y6nR1 PRO 125 HD2 -0.84 0.02 0.29 -0.04 3.68 3.11 1y6nR1 PRO 125 HD3 -0.32 0.28 0.37 -0.04 3.65 3.94 1y6nR1 ARG 126 H 0.07 0.13 0.08 -0.55 8.46 8.19 1y6nR1 ARG 126 HA 0.13 0.19 0.83 -0.75 4.34 4.74 1y6nR1 ARG 126 HB2 0.03 -0.05 0.19 -0.04 1.90 2.03 1y6nR1 ARG 126 HB3 0.04 0.04 0.11 -0.04 1.80 1.95 1y6nR1 ARG 126 HG2 0.05 0.14 -0.21 -0.04 1.67 1.60 1y6nR1 ARG 126 HG3 0.03 -0.04 0.00 -0.04 1.67 1.62 1y6nR1 ARG 126 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 1y6nR1 ARG 126 HD3 0.05 0.07 0.01 -0.04 3.22 3.30 1y6nR1 PRO 127 HA 0.02 -0.02 0.49 -0.51 4.44 4.42 1y6nR1 PRO 127 HB2 -0.01 -0.09 0.07 -0.04 2.28 2.21 1y6nR1 PRO 127 HB3 0.09 0.11 0.11 -0.04 2.02 2.29 1y6nR1 PRO 127 HG2 -0.19 -0.03 0.04 -0.04 2.03 1.82 1y6nR1 PRO 127 HG3 -0.01 0.15 -0.07 -0.04 2.03 2.06 1y6nR1 PRO 127 HD2 0.31 0.26 -0.03 -0.04 3.68 4.17 1y6nR1 PRO 127 HD3 0.33 0.01 -0.31 -0.04 3.65 3.65 1y6nR1 LYS 128 H -0.02 0.08 0.21 -0.55 8.42 8.14 1y6nR1 LYS 128 HA -0.04 0.17 0.41 -0.75 4.32 4.11 1y6nR1 LYS 128 HB2 -0.02 0.02 0.05 -0.04 1.87 1.87 1y6nR1 LYS 128 HB3 -0.01 0.03 0.15 -0.04 1.79 1.91 1y6nR1 LYS 128 HG2 -0.01 -0.05 0.16 -0.04 1.46 1.52 1y6nR1 LYS 128 HG3 -0.02 -0.01 0.00 -0.04 1.46 1.39 1y6nR1 LYS 128 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 1y6nR1 LYS 128 HD3 -0.01 0.02 0.05 -0.04 1.68 1.70 1y6nR1 LYS 128 HE2 0.00 -0.01 0.03 -0.04 2.99 2.98 1y6nR1 LYS 128 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.93 1y6nR1 MET 129 H -0.07 0.02 -0.14 -0.55 8.47 7.73 1y6nR1 MET 129 HA -0.08 0.14 0.49 -0.75 4.52 4.32 1y6nR1 MET 129 HB2 -0.05 0.00 -0.01 -0.04 2.15 2.05 1y6nR1 MET 129 HB3 -0.05 -0.00 -0.02 -0.04 2.03 1.92 1y6nR1 MET 129 HG2 -0.02 0.05 -0.02 -0.04 2.63 2.59 1y6nR1 MET 129 HG3 -0.02 -0.05 -0.02 -0.04 2.56 2.43 1y6nR1 MET 129 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 1y6nR1 ALA 130 H -0.33 0.14 -0.43 -0.55 8.40 7.23 1y6nR1 ALA 130 HA -1.38 -0.03 0.40 -0.75 4.34 2.57 1y6nR1 ALA 130 HB3 -0.77 0.06 0.04 -0.04 1.41 0.69 1y6nR1 PRO 131 HA -0.08 0.02 0.38 -0.51 4.44 4.24 1y6nR1 PRO 131 HB2 0.02 -0.16 0.03 -0.04 2.28 2.13 1y6nR1 PRO 131 HB3 0.01 -0.02 0.11 -0.04 2.02 2.08 1y6nR1 PRO 131 HG2 0.13 0.06 0.10 -0.04 2.03 2.27 1y6nR1 PRO 131 HG3 -0.00 0.05 0.13 -0.04 2.03 2.17 1y6nR1 PRO 131 HD2 -0.47 0.08 0.20 -0.04 3.68 3.45 1y6nR1 PRO 131 HD3 -0.44 0.13 0.27 -0.04 3.65 3.56 1y6nR1 ALA 132 H -0.03 0.07 0.15 -0.55 8.40 8.04 1y6nR1 ALA 132 HA -0.02 0.18 0.36 -0.75 4.34 4.10 1y6nR1 ALA 132 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.44 1y6nR1 GLN 133 H 0.01 0.03 -0.09 -0.55 8.47 7.87 1y6nR1 GLN 133 HA 0.03 0.09 0.37 -0.75 4.36 4.09 1y6nR1 GLN 133 HB2 0.03 0.02 0.01 -0.04 2.15 2.18 1y6nR1 GLN 133 HB3 0.02 -0.01 0.06 -0.04 2.02 2.04 1y6nR1 GLN 133 HG2 0.08 0.03 -0.12 -0.04 2.40 2.34 1y6nR1 GLN 133 HG3 0.02 0.03 -0.05 -0.04 2.39 2.35 1y6nR1 GLN 133 HE21 0.00 0.00 0.02 -0.04 6.97 6.95 1y6nR1 GLN 133 HE22 0.00 0.03 0.01 -0.04 7.69 7.69 1y6nR1 ASP 134 H 0.05 0.01 -0.54 -0.55 8.40 7.37 1y6nR1 ASP 134 HA 0.15 0.03 0.44 -0.75 4.63 4.50 1y6nR1 ASP 134 HB2 0.07 -0.01 0.06 -0.04 2.71 2.79 1y6nR1 ASP 134 HB3 0.22 -0.02 0.04 -0.04 2.70 2.91 1y6nR1 THR 135 H 0.10 0.25 0.27 -0.55 8.28 8.36 1y6nR1 THR 135 HA 0.22 0.27 0.66 -0.75 4.39 4.78 1y6nR1 THR 135 HB 0.07 0.21 0.07 -0.04 4.32 4.63 1y6nR1 THR 135 HG23 0.07 -0.13 -0.09 -0.04 1.22 1.03 1y6nR1 TYR 136 H 0.26 0.26 0.17 -0.55 8.29 8.42 1y6nR1 TYR 136 HA -0.51 0.09 0.47 -0.75 4.56 3.86 1y6nR1 TYR 136 HB2 -0.22 0.21 0.18 -0.04 3.06 3.19 1y6nR1 TYR 136 HB3 -0.07 -0.08 0.16 -0.04 2.98 2.95 1y6nR1 TYR 136 HD2 -0.60 0.02 -0.08 -0.04 7.15 6.46 1y6nR1 TYR 136 HE2 -0.21 -0.01 0.02 -0.04 6.85 6.60 1y6nR1 GLU 137 H 0.16 0.10 -0.02 -0.55 8.60 8.29 1y6nR1 GLU 137 HA 0.08 0.26 0.29 -0.75 4.29 4.17 1y6nR1 GLU 137 HB2 0.05 -0.03 -0.01 -0.04 2.09 2.05 1y6nR1 GLU 137 HB3 0.02 0.07 0.01 -0.04 1.99 2.06 1y6nR1 GLU 137 HG2 0.06 0.02 0.04 -0.04 2.34 2.42 1y6nR1 GLU 137 HG3 0.13 0.04 0.04 -0.04 2.34 2.52 1y6nR1 SER 138 H 0.02 -0.09 -0.76 -0.55 8.46 7.09 1y6nR1 SER 138 HA -0.04 0.06 0.40 -0.75 4.49 4.16 1y6nR1 SER 138 HB2 0.03 0.02 0.11 -0.04 3.95 4.06 1y6nR1 SER 138 HB3 0.05 -0.01 0.18 -0.04 3.93 4.11 1y6nR1 ILE 139 H -0.18 0.43 -0.11 -0.55 8.25 7.84 1y6nR1 ILE 139 HA -0.28 0.07 0.52 -0.75 4.18 3.74 1y6nR1 ILE 139 HB -0.93 -0.00 0.17 -0.04 1.89 1.08 1y6nR1 ILE 139 HG12 -0.04 0.41 0.01 -0.04 1.49 1.84 1y6nR1 ILE 139 HG13 -0.24 -0.10 -0.06 -0.04 1.21 0.77 1y6nR1 ILE 139 HG23 -0.84 -0.02 -0.04 -0.04 0.93 -0.00 1y6nR1 ILE 139 HD13 -0.12 -0.01 -0.09 -0.04 0.88 0.61 1y6nR1 PHE 140 H -0.40 0.78 0.04 -0.55 8.34 8.21 1y6nR1 PHE 140 HA -0.16 0.10 0.81 -0.75 4.62 4.61 1y6nR1 PHE 140 HB2 -0.48 -0.00 0.16 -0.04 3.15 2.79 1y6nR1 PHE 140 HB3 -0.20 -0.02 0.06 -0.04 3.06 2.85 1y6nR1 PHE 140 HD2 -0.93 0.03 0.01 -0.04 7.28 6.35 1y6nR1 PHE 140 HE2 -0.43 -0.03 -0.04 -0.04 7.38 6.84 1y6nR1 PHE 140 HZ 0.00 -0.01 -0.06 -0.04 7.32 7.21 1y6nR1 SER 141 H -0.18 0.25 -0.15 -0.55 8.46 7.83 1y6nR1 SER 141 HA -0.20 0.25 0.59 -0.75 4.49 4.37 1y6nR1 SER 141 HB2 -0.59 -0.10 0.11 -0.04 3.95 3.33 1y6nR1 SER 141 HB3 -0.25 0.17 0.08 -0.04 3.93 3.89 1y6nR1 HIS 142 H -0.18 0.18 -0.13 -0.55 8.41 7.73 1y6nR1 HIS 142 HA -0.36 0.20 0.88 -0.75 4.63 4.59 1y6nR1 HIS 142 HB2 -1.52 -0.01 -0.07 -0.04 3.26 1.62 1y6nR1 HIS 142 HB3 -1.56 -0.04 0.08 -0.04 3.20 1.64 1y6nR1 HIS 142 HD2 -0.09 0.00 -0.06 -0.04 6.97 6.77 1y6nR1 HIS 142 HE1 -0.08 -0.01 -0.01 -0.04 7.75 7.60 1y6nR1 PHE 143 H -0.33 0.20 0.16 -0.55 8.34 7.81 1y6nR1 PHE 143 HA -0.01 0.09 0.33 -0.75 4.62 4.27 1y6nR1 PHE 143 HB2 0.00 0.06 0.17 -0.04 3.15 3.34 1y6nR1 PHE 143 HB3 -0.02 -0.07 0.19 -0.04 3.06 3.11 1y6nR1 PHE 143 HD2 0.03 0.06 -0.08 -0.04 7.28 7.25 1y6nR1 PHE 143 HE2 0.01 0.04 -0.04 -0.04 7.38 7.34 1y6nR1 PHE 143 HZ -0.09 0.03 -0.04 -0.04 7.32 7.18 1y6nR1 ARG 144 H -0.02 0.06 -0.31 -0.55 8.46 7.64 1y6nR1 ARG 144 HA -0.13 0.23 0.70 -0.75 4.34 4.39 1y6nR1 ARG 144 HB2 0.06 -0.06 0.06 -0.04 1.90 1.91 1y6nR1 ARG 144 HB3 -0.05 0.02 -0.00 -0.04 1.80 1.73 1y6nR1 ARG 144 HG2 0.03 0.01 -0.05 -0.04 1.67 1.62 1y6nR1 ARG 144 HG3 0.02 -0.05 -0.17 -0.04 1.67 1.42 1y6nR1 ARG 144 HD2 0.34 -0.07 -0.03 -0.04 3.22 3.41 1y6nR1 ARG 144 HD3 0.19 0.30 0.03 -0.04 3.22 3.70 1y6nR1 GLU 145 H -0.37 0.47 0.30 -0.55 8.60 8.45 1y6nR1 GLU 145 HA -0.16 0.23 0.91 -0.75 4.29 4.52 1y6nR1 GLU 145 HB2 -0.18 -0.06 -0.09 -0.04 2.09 1.72 1y6nR1 GLU 145 HB3 -0.11 0.01 0.05 -0.04 1.99 1.90 1y6nR1 GLU 145 HG2 -0.06 0.06 -0.29 -0.04 2.34 2.02 1y6nR1 GLU 145 HG3 -0.06 0.08 -0.24 -0.04 2.34 2.09 1y6nR1 TYR 146 H -0.02 0.61 0.32 -0.55 8.29 8.65 1y6nR1 TYR 146 HA -0.17 0.29 0.88 -0.75 4.56 4.81 1y6nR1 TYR 146 HB2 -0.15 -0.06 -0.06 -0.04 3.06 2.74 1y6nR1 TYR 146 HB3 -0.18 -0.03 -0.14 -0.04 2.98 2.59 1y6nR1 TYR 146 HD2 -0.09 -0.00 -0.35 -0.04 7.15 6.67 1y6nR1 TYR 146 HE2 -0.07 -0.04 -0.36 -0.04 6.85 6.35 1y6nR1 GLU 147 H -0.20 0.84 0.35 -0.55 8.60 9.05 1y6nR1 GLU 147 HA 0.01 0.14 0.91 -0.75 4.29 4.58 1y6nR1 GLU 147 HB2 -0.10 0.01 0.04 -0.04 2.09 2.00 1y6nR1 GLU 147 HB3 -0.37 -0.03 0.16 -0.04 1.99 1.71 1y6nR1 GLU 147 HG2 0.30 -0.01 -0.07 -0.04 2.34 2.51 1y6nR1 GLU 147 HG3 0.42 0.01 -0.17 -0.04 2.34 2.57 1y6nR1 ILE 148 H 0.08 0.83 0.41 -0.55 8.25 9.02 1y6nR1 ILE 148 HA 0.16 0.26 1.18 -0.75 4.18 5.02 1y6nR1 ILE 148 HB -0.10 -0.03 0.04 -0.04 1.89 1.76 1y6nR1 ILE 148 HG12 -0.40 0.04 -0.17 -0.04 1.49 0.93 1y6nR1 ILE 148 HG13 -0.24 -0.05 -0.55 -0.04 1.21 0.33 1y6nR1 ILE 148 HG23 -0.08 -0.00 -0.23 -0.04 0.93 0.57 1y6nR1 ILE 148 HD13 -1.36 -0.01 -0.21 -0.04 0.88 -0.75 1y6nR1 ALA 149 H 0.29 0.59 0.30 -0.55 8.40 9.04 1y6nR1 ALA 149 HA -0.05 0.32 1.01 -0.75 4.34 4.86 1y6nR1 ALA 149 HB3 -0.34 -0.02 -0.06 -0.04 1.41 0.96 1y6nR1 ILE 150 H 0.00 0.49 0.32 -0.55 8.25 8.52 1y6nR1 ILE 150 HA 0.11 0.41 1.24 -0.75 4.18 5.19 1y6nR1 ILE 150 HB 0.07 -0.07 0.11 -0.04 1.89 1.96 1y6nR1 ILE 150 HG12 0.16 -0.02 -0.14 -0.04 1.49 1.45 1y6nR1 ILE 150 HG13 0.14 0.04 -0.32 -0.04 1.21 1.03 1y6nR1 ILE 150 HG23 0.21 0.01 -0.14 -0.04 0.93 0.97 1y6nR1 ILE 150 HD13 0.06 -0.04 -0.18 -0.04 0.88 0.69 1y6nR1 ARG 151 H -0.01 0.68 0.37 -0.55 8.46 8.94 1y6nR1 ARG 151 HA -0.35 0.23 1.11 -0.75 4.34 4.57 1y6nR1 ARG 151 HB2 -1.12 -0.05 -0.16 -0.04 1.90 0.53 1y6nR1 ARG 151 HB3 -0.28 -0.08 0.03 -0.04 1.80 1.43 1y6nR1 ARG 151 HG2 -0.31 0.13 -0.29 -0.04 1.67 1.16 1y6nR1 ARG 151 HG3 -0.58 0.13 0.15 -0.04 1.67 1.32 1y6nR1 ARG 151 HD2 -0.42 0.06 -0.01 -0.04 3.22 2.81 1y6nR1 ARG 151 HD3 -1.60 -0.08 -0.16 -0.04 3.22 1.34 1y6nR1 LYS 152 H -0.28 0.16 0.18 -0.55 8.42 7.92 1y6nR1 LYS 152 HA -0.44 0.18 0.79 -0.75 4.32 4.09 1y6nR1 LYS 152 HB2 -0.25 -0.02 0.06 -0.04 1.87 1.62 1y6nR1 LYS 152 HB3 -0.36 0.04 0.06 -0.04 1.79 1.49 1y6nR1 LYS 152 HG2 -0.74 0.01 -0.05 -0.04 1.46 0.64 1y6nR1 LYS 152 HG3 -0.31 -0.05 -0.04 -0.04 1.46 1.02 1y6nR1 LYS 152 HD2 -0.18 -0.00 -0.00 -0.04 1.69 1.46 1y6nR1 LYS 152 HD3 -0.23 -0.00 -0.03 -0.04 1.68 1.38 1y6nR1 LYS 152 HE2 -0.13 -0.03 -0.06 -0.04 2.99 2.73 1y6nR1 LYS 152 HE3 -0.11 0.01 -0.05 -0.04 2.99 2.80 1y6nR1 VAL 153 H -0.21 0.68 0.24 -0.55 8.24 8.39 1y6nR1 VAL 153 HA -0.09 -0.03 0.29 -0.75 4.13 3.55 1y6nR1 VAL 153 HB -0.03 -0.07 -0.11 -0.04 2.12 1.87 1y6nR1 VAL 153 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1y6nR1 VAL 153 HG23 -0.06 0.02 -0.43 -0.04 0.95 0.43 1y6nR1 PRO 154 HA -0.04 0.08 0.39 -0.51 4.44 4.36 1y6nR1 PRO 154 HB2 -0.04 0.03 0.01 -0.04 2.28 2.23 1y6nR1 PRO 154 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 1y6nR1 PRO 154 HG2 -0.02 0.05 0.12 -0.04 2.03 2.14 1y6nR1 PRO 154 HG3 -0.02 0.03 0.10 -0.04 2.03 2.10 1y6nR1 PRO 154 HD2 -0.04 0.05 0.30 -0.04 3.68 3.95 1y6nR1 PRO 154 HD3 -0.02 0.12 0.52 -0.04 3.65 4.23 1y6nR1 GLY 155 H -0.04 0.23 0.19 -0.55 8.43 8.26 1y6nR1 GLY 155 HA2 -0.06 -0.05 0.30 -0.51 4.01 3.70 1y6nR1 GLY 155 HA3 -0.10 0.21 0.59 -0.51 4.01 4.20 1y6nR1 GLN 156 H -0.06 0.06 0.14 -0.55 8.47 8.06 1y6nR1 GLN 156 HA 0.00 0.10 0.50 -0.75 4.36 4.20 1y6nR1 GLN 156 HB2 -0.04 0.01 0.03 -0.04 2.15 2.11 1y6nR1 GLN 156 HB3 0.01 -0.03 0.13 -0.04 2.02 2.08 1y6nR1 GLN 156 HG2 -0.03 -0.05 0.09 -0.04 2.40 2.37 1y6nR1 GLN 156 HG3 -0.02 0.04 0.03 -0.04 2.39 2.40 1y6nR1 GLN 156 HE21 -0.01 0.02 -0.03 -0.04 6.97 6.91 1y6nR1 GLN 156 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 1y6nR1 PHE 157 H 0.12 0.11 0.08 -0.55 8.34 8.10 1y6nR1 PHE 157 HA -0.26 0.22 0.62 -0.75 4.62 4.45 1y6nR1 PHE 157 HB2 -0.05 -0.02 0.11 -0.04 3.15 3.16 1y6nR1 PHE 157 HB3 -0.01 -0.02 0.23 -0.04 3.06 3.22 1y6nR1 PHE 157 HD2 0.02 0.01 0.00 -0.04 7.28 7.28 1y6nR1 PHE 157 HE2 0.09 -0.00 -0.05 -0.04 7.38 7.38 1y6nR1 PHE 157 HZ 0.14 -0.00 -0.05 -0.04 7.32 7.36 1y6nR1 THR 158 H -0.37 0.44 -0.13 -0.55 8.28 7.67 1y6nR1 THR 158 HA -0.07 0.17 0.88 -0.75 4.39 4.62 1y6nR1 THR 158 HB -0.05 0.04 0.03 -0.04 4.32 4.30 1y6nR1 THR 158 HG23 -0.01 -0.02 -0.20 -0.04 1.22 0.95 1y6nR1 PHE 159 H 0.14 0.17 0.15 -0.55 8.34 8.25 1y6nR1 PHE 159 HA -0.22 0.42 1.05 -0.75 4.62 5.11 1y6nR1 PHE 159 HB2 -0.49 -0.03 -0.12 -0.04 3.15 2.46 1y6nR1 PHE 159 HB3 -0.39 -0.04 -0.12 -0.04 3.06 2.47 1y6nR1 PHE 159 HD2 -0.28 -0.03 -0.29 -0.04 7.28 6.64 1y6nR1 PHE 159 HE2 -0.56 0.05 -0.21 -0.04 7.38 6.61 1y6nR1 PHE 159 HZ -1.38 -0.00 -0.16 -0.04 7.32 5.73 1y6nR1 THR 160 H -0.08 0.52 0.38 -0.55 8.28 8.55 1y6nR1 THR 160 HA -0.05 0.11 0.83 -0.75 4.39 4.53 1y6nR1 THR 160 HB 0.00 -0.05 0.14 -0.04 4.32 4.37 1y6nR1 THR 160 HG23 0.03 0.02 -0.03 -0.04 1.22 1.20 1y6nR1 HIS 161 H 0.09 0.16 0.19 -0.55 8.41 8.30 1y6nR1 HIS 161 HA 0.08 0.42 1.06 -0.75 4.63 5.43 1y6nR1 HIS 161 HB2 0.04 -0.03 0.12 -0.04 3.26 3.36 1y6nR1 HIS 161 HB3 0.08 0.02 0.01 -0.04 3.20 3.26 1y6nR1 HIS 161 HD2 0.01 0.02 -0.15 -0.04 6.97 6.81 1y6nR1 HIS 161 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.67 1y6nR1 LYS 162 H 0.12 0.64 0.42 -0.55 8.42 9.05 1y6nR1 LYS 162 HA 0.07 0.13 0.85 -0.75 4.32 4.62 1y6nR1 LYS 162 HB2 0.06 0.02 -0.19 -0.04 1.87 1.72 1y6nR1 LYS 162 HB3 0.02 -0.03 -0.00 -0.04 1.79 1.74 1y6nR1 LYS 162 HG2 0.04 0.03 -0.09 -0.04 1.46 1.40 1y6nR1 LYS 162 HG3 0.06 0.02 0.04 -0.04 1.46 1.54 1y6nR1 LYS 162 HD2 0.09 -0.00 -0.09 -0.04 1.69 1.65 1y6nR1 LYS 162 HD3 0.04 -0.05 -0.17 -0.04 1.68 1.47 1y6nR1 LYS 162 HE2 0.08 0.02 -0.05 -0.04 2.99 3.00 1y6nR1 LYS 162 HE3 0.08 0.02 0.02 -0.04 2.99 3.06 1y6nR1 LYS 163 H 0.04 0.19 0.18 -0.55 8.42 8.28 1y6nR1 LYS 163 HA 0.01 0.30 1.23 -0.75 4.32 5.10 1y6nR1 LYS 163 HB2 0.03 -0.01 -0.03 -0.04 1.87 1.82 1y6nR1 LYS 163 HB3 0.02 -0.03 0.14 -0.04 1.79 1.88 1y6nR1 LYS 163 HG2 -0.01 -0.02 -0.06 -0.04 1.46 1.33 1y6nR1 LYS 163 HG3 -0.00 -0.02 -0.23 -0.04 1.46 1.16 1y6nR1 LYS 163 HD2 -0.02 0.36 0.05 -0.04 1.69 2.05 1y6nR1 LYS 163 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 1y6nR1 LYS 163 HE2 -0.04 -0.01 -0.11 -0.04 2.99 2.78 1y6nR1 LYS 163 HE3 -0.06 -0.03 -0.14 -0.04 2.99 2.73 1y6nR1 VAL 164 H 0.01 0.79 0.36 -0.55 8.24 8.85 1y6nR1 VAL 164 HA 0.05 0.20 1.17 -0.75 4.13 4.79 1y6nR1 VAL 164 HB 0.13 -0.06 0.02 -0.04 2.12 2.17 1y6nR1 VAL 164 HG13 0.02 -0.01 -0.24 -0.04 0.97 0.69 1y6nR1 VAL 164 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.86 1y6nR1 LYS 165 H 0.04 0.16 0.18 -0.55 8.42 8.25 1y6nR1 LYS 165 HA -0.06 0.18 0.76 -0.75 4.32 4.45 1y6nR1 LYS 165 HB2 -0.27 -0.01 0.09 -0.04 1.87 1.64 1y6nR1 LYS 165 HB3 -0.24 0.02 0.19 -0.04 1.79 1.72 1y6nR1 LYS 165 HG2 -0.02 -0.05 -0.02 -0.04 1.46 1.34 1y6nR1 LYS 165 HG3 -0.03 0.01 0.04 -0.04 1.46 1.44 1y6nR1 LYS 165 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.62 1y6nR1 LYS 165 HD3 -0.03 0.02 -0.10 -0.04 1.68 1.52 1y6nR1 LYS 165 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 1y6nR1 LYS 165 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1y6nR1 HIS 166 H 0.17 0.08 -0.21 -0.55 8.41 7.90 1y6nR1 HIS 166 HA 0.16 0.29 0.80 -0.75 4.63 5.12 1y6nR1 HIS 166 HB2 0.08 0.16 0.05 -0.04 3.26 3.52 1y6nR1 HIS 166 HB3 0.06 -0.13 0.18 -0.04 3.20 3.27 1y6nR1 HIS 166 HD2 0.05 -0.00 0.09 -0.04 6.97 7.06 1y6nR1 HIS 166 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.71 1y6nR1 GLU 167 H 0.18 0.18 0.14 -0.55 8.60 8.55 1y6nR1 GLU 167 HA -0.36 0.13 0.45 -0.75 4.29 3.76 1y6nR1 GLU 167 HB2 0.03 -0.02 0.15 -0.04 2.09 2.21 1y6nR1 GLU 167 HB3 -0.06 0.08 0.21 -0.04 1.99 2.18 1y6nR1 GLU 167 HG2 -0.01 0.03 0.08 -0.04 2.34 2.40 1y6nR1 GLU 167 HG3 -0.16 -0.00 -0.02 -0.04 2.34 2.12 1y6nR1 GLN 168 H 0.13 0.07 -0.43 -0.55 8.47 7.70 1y6nR1 GLN 168 HA -0.05 0.46 1.00 -0.75 4.36 5.02 1y6nR1 GLN 168 HB2 -0.09 0.03 -0.01 -0.04 2.15 2.03 1y6nR1 GLN 168 HB3 -0.06 0.02 0.03 -0.04 2.02 1.96 1y6nR1 GLN 168 HG2 -0.03 -0.03 0.07 -0.04 2.40 2.37 1y6nR1 GLN 168 HG3 -0.06 0.02 -0.03 -0.04 2.39 2.28 1y6nR1 GLN 168 HE21 -0.00 0.02 -0.06 -0.04 6.97 6.88 1y6nR1 GLN 168 HE22 -0.03 0.07 -0.10 -0.04 7.69 7.59 1y6nR1 PHE 169 H -0.56 0.39 0.26 -0.55 8.34 7.88 1y6nR1 PHE 169 HA -0.01 0.16 0.81 -0.75 4.62 4.82 1y6nR1 PHE 169 HB2 0.00 0.01 -0.01 -0.04 3.15 3.11 1y6nR1 PHE 169 HB3 0.02 0.03 -0.14 -0.04 3.06 2.93 1y6nR1 PHE 169 HD2 -0.03 0.01 -0.34 -0.04 7.28 6.88 1y6nR1 PHE 169 HE2 -0.04 0.03 -0.26 -0.04 7.38 7.06 1y6nR1 PHE 169 HZ -0.01 0.03 -0.20 -0.04 7.32 7.10 1y6nR1 SER 170 H 0.08 0.24 0.16 -0.55 8.46 8.40 1y6nR1 SER 170 HA -0.17 0.33 1.07 -0.75 4.49 4.97 1y6nR1 SER 170 HB2 -0.51 -0.00 -0.04 -0.04 3.95 3.36 1y6nR1 SER 170 HB3 -0.28 0.00 -0.15 -0.04 3.93 3.46 1y6nR1 LEU 171 H 0.00 0.63 0.24 -0.55 8.37 8.70 1y6nR1 LEU 171 HA 0.07 0.15 0.97 -0.75 4.35 4.79 1y6nR1 LEU 171 HB2 0.04 -0.05 0.12 -0.04 1.64 1.71 1y6nR1 LEU 171 HB3 0.11 0.08 -0.01 -0.04 1.64 1.78 1y6nR1 LEU 171 HG 0.21 -0.05 -0.26 -0.04 1.64 1.50 1y6nR1 LEU 171 HD13 0.24 0.00 -0.16 -0.04 0.93 0.97 1y6nR1 LEU 171 HD23 0.21 0.04 -0.24 -0.04 0.89 0.87 1y6nR1 LEU 172 H 0.05 0.15 0.12 -0.55 8.37 8.13 1y6nR1 LEU 172 HA 0.13 0.05 0.50 -0.75 4.35 4.29 1y6nR1 LEU 172 HB2 0.07 0.06 0.13 -0.04 1.64 1.86 1y6nR1 LEU 172 HB3 0.04 -0.02 0.14 -0.04 1.64 1.76 1y6nR1 LEU 172 HG 0.06 -0.06 -0.12 -0.04 1.64 1.49 1y6nR1 LEU 172 HD13 0.06 0.01 -0.33 -0.04 0.93 0.63 1y6nR1 LEU 172 HD23 0.04 -0.00 -0.01 -0.04 0.89 0.88 1y6nR1 THR 173 H 0.08 0.40 0.27 -0.55 8.28 8.49 1y6nR1 THR 173 HA 0.08 0.18 0.94 -0.75 4.39 4.83 1y6nR1 THR 173 HB 0.01 0.04 -0.06 -0.04 4.32 4.27 1y6nR1 THR 173 HG23 0.03 -0.15 -0.01 -0.04 1.22 1.05 1y6nR1 SER 174 H 0.15 0.17 0.11 -0.55 8.46 8.34 1y6nR1 SER 174 HA 0.06 0.18 0.60 -0.75 4.49 4.58 1y6nR1 SER 174 HB2 0.08 -0.04 -0.01 -0.04 3.95 3.95 1y6nR1 SER 174 HB3 0.05 0.01 0.10 -0.04 3.93 4.05 1y6nR1 GLY 175 H 0.10 0.04 -0.23 -0.55 8.43 7.79 1y6nR1 GLY 175 HA2 0.05 0.08 0.29 -0.51 4.01 3.92 1y6nR1 GLY 175 HA3 0.04 0.17 0.66 -0.51 4.01 4.37 1y6nR1 GLU 176 H 0.04 0.31 -0.03 -0.55 8.60 8.37 1y6nR1 GLU 176 HA 0.03 0.04 0.26 -0.75 4.29 3.86 1y6nR1 GLU 176 HB2 0.00 0.00 -0.02 -0.04 2.09 2.04 1y6nR1 GLU 176 HB3 0.01 0.01 0.10 -0.04 1.99 2.07 1y6nR1 GLU 176 HG2 0.03 0.08 -0.08 -0.04 2.34 2.33 1y6nR1 GLU 176 HG3 0.02 -0.04 -0.15 -0.04 2.34 2.12 1y6nR1 VAL 177 H 0.09 -0.10 -0.60 -0.55 8.24 7.08 1y6nR1 VAL 177 HA -0.05 0.04 0.51 -0.75 4.13 3.87 1y6nR1 VAL 177 HB 0.11 -0.01 -0.07 -0.04 2.12 2.11 1y6nR1 VAL 177 HG13 -0.69 0.02 -0.14 -0.04 0.97 0.13 1y6nR1 VAL 177 HG23 -0.08 -0.03 -0.08 -0.04 0.95 0.71 1y6nR1 GLY 178 H -0.04 0.08 0.16 -0.55 8.43 8.08 1y6nR1 GLY 178 HA2 0.08 0.11 0.58 -0.51 4.01 4.28 1y6nR1 GLY 178 HA3 0.03 -0.03 0.47 -0.51 4.01 3.97 1y6nR1 GLU 179 H 0.01 0.55 0.41 -0.55 8.60 9.02 1y6nR1 GLU 179 HA 0.21 0.18 0.91 -0.75 4.29 4.84 1y6nR1 GLU 179 HB2 0.05 -0.00 0.07 -0.04 2.09 2.17 1y6nR1 GLU 179 HB3 0.02 0.12 0.13 -0.04 1.99 2.22 1y6nR1 GLU 179 HG2 0.08 0.06 -0.26 -0.04 2.34 2.18 1y6nR1 GLU 179 HG3 0.08 -0.10 0.11 -0.04 2.34 2.39 1y6nR1 PHE 180 H 0.31 0.14 0.26 -0.55 8.34 8.50 1y6nR1 PHE 180 HA -0.02 0.28 0.93 -0.75 4.62 5.05 1y6nR1 PHE 180 HB2 0.02 -0.06 -0.00 -0.04 3.15 3.06 1y6nR1 PHE 180 HB3 0.02 0.02 -0.06 -0.04 3.06 3.00 1y6nR1 PHE 180 HD2 0.01 -0.07 -0.38 -0.04 7.28 6.80 1y6nR1 PHE 180 HE2 0.01 0.16 -0.24 -0.04 7.38 7.27 1y6nR1 PHE 180 HZ 0.01 -0.14 -0.09 -0.04 7.32 7.06 1y6nR1 CYS 181 H 0.07 0.60 0.34 -0.55 8.50 8.97 1y6nR1 CYS 181 HA 0.10 0.28 0.99 -0.75 4.58 5.20 1y6nR1 CYS 181 HB2 0.02 0.01 0.03 -0.04 2.97 2.99 1y6nR1 CYS 181 HB3 0.08 -0.05 -0.09 -0.04 2.97 2.86 1y6nR1 VAL 182 H 0.12 0.78 0.42 -0.55 8.24 9.01 1y6nR1 VAL 182 HA 0.14 0.45 1.23 -0.75 4.13 5.20 1y6nR1 VAL 182 HB 0.17 -0.00 -0.03 -0.04 2.12 2.21 1y6nR1 VAL 182 HG13 0.18 -0.01 -0.15 -0.04 0.97 0.96 1y6nR1 VAL 182 HG23 0.20 -0.02 -0.27 -0.04 0.95 0.81 1y6nR1 GLN 183 H 0.18 0.48 0.36 -0.55 8.47 8.95 1y6nR1 GLN 183 HA 0.19 0.18 0.51 -0.75 4.36 4.49 1y6nR1 GLN 183 HB2 0.14 -0.07 -0.03 -0.04 2.15 2.15 1y6nR1 GLN 183 HB3 0.34 0.10 0.00 -0.04 2.02 2.43 1y6nR1 GLN 183 HG2 0.13 0.14 -0.41 -0.04 2.40 2.22 1y6nR1 GLN 183 HG3 0.11 -0.10 -0.62 -0.04 2.39 1.74 1y6nR1 GLN 183 HE21 0.04 -0.08 -0.05 -0.04 6.97 6.83 1y6nR1 GLN 183 HE22 0.12 0.61 0.07 -0.04 7.69 8.44 1y6nR1 VAL 184 H 0.21 0.16 0.20 -0.55 8.24 8.26 1y6nR1 VAL 184 HA 0.06 0.32 1.07 -0.75 4.13 4.82 1y6nR1 VAL 184 HB 0.02 -0.03 -0.03 -0.04 2.12 2.04 1y6nR1 VAL 184 HG13 -0.03 0.00 -0.26 -0.04 0.97 0.64 1y6nR1 VAL 184 HG23 -0.03 -0.01 -0.32 -0.04 0.95 0.55 1y6nR1 LYS 185 H -0.42 0.60 0.26 -0.55 8.42 8.31 1y6nR1 LYS 185 HA -0.56 0.32 0.77 -0.75 4.32 4.09 1y6nR1 LYS 185 HB2 -2.74 -0.03 -0.18 -0.04 1.87 -1.12 1y6nR1 LYS 185 HB3 -1.50 -0.05 0.10 -0.04 1.79 0.30 1y6nR1 LYS 185 HG2 -0.52 -0.07 -0.18 -0.04 1.46 0.65 1y6nR1 LYS 185 HG3 -0.53 0.18 -0.28 -0.04 1.46 0.78 1y6nR1 LYS 185 HD2 -0.70 0.08 -0.31 -0.04 1.69 0.72 1y6nR1 LYS 185 HD3 -1.28 -0.07 -0.12 -0.04 1.68 0.17 1y6nR1 LYS 185 HE2 -0.21 0.00 -0.03 -0.04 2.99 2.72 1y6nR1 LYS 185 HE3 -0.08 0.01 -0.00 -0.04 2.99 2.87 1y6nR1 PRO 186 HA -0.41 0.31 0.83 -0.51 4.44 4.66 1y6nR1 PRO 186 HB2 -0.19 0.06 -0.07 -0.04 2.28 2.03 1y6nR1 PRO 186 HB3 0.10 -0.03 -0.07 -0.04 2.02 1.98 1y6nR1 PRO 186 HG2 -0.13 0.01 -0.30 -0.04 2.03 1.57 1y6nR1 PRO 186 HG3 -0.08 -0.09 -0.39 -0.04 2.03 1.44 1y6nR1 PRO 186 HD2 -0.23 0.20 0.11 -0.04 3.68 3.72 1y6nR1 PRO 186 HD3 -0.11 0.11 -0.09 -0.04 3.65 3.52 1y6nR1 SER 187 H -0.44 0.54 0.34 -0.55 8.46 8.34 1y6nR1 SER 187 HA -0.21 0.16 0.44 -0.75 4.49 4.14 1y6nR1 SER 187 HB2 -0.14 0.09 0.03 -0.04 3.95 3.88 1y6nR1 SER 187 HB3 -0.19 0.06 -0.38 -0.04 3.93 3.38 1y6nR1 VAL 188 H -0.13 0.36 0.05 -0.55 8.24 7.98 1y6nR1 VAL 188 HA -0.05 0.33 0.87 -0.75 4.13 4.52 1y6nR1 VAL 188 HB -0.06 -0.06 0.16 -0.04 2.12 2.11 1y6nR1 VAL 188 HG13 0.17 -0.03 -0.06 -0.04 0.97 1.01 1y6nR1 VAL 188 HG23 -0.28 0.00 -0.21 -0.04 0.95 0.43 1y6nR1 ALA 189 H 0.03 0.65 0.23 -0.55 8.40 8.76 1y6nR1 ALA 189 HA -0.06 0.05 0.33 -0.75 4.34 3.91 1y6nR1 ALA 189 HB3 -0.03 -0.02 0.11 -0.04 1.41 1.43 1y6nR1 SER 190 H 0.00 0.01 -0.45 -0.55 8.46 7.48 1y6nR1 SER 190 HA -0.17 0.12 0.59 -0.75 4.49 4.28 1y6nR1 SER 190 HB2 -0.11 -0.01 0.08 -0.04 3.95 3.88 1y6nR1 SER 190 HB3 -0.43 -0.05 0.01 -0.04 3.93 3.42 1y6nR1 ARG 191 H -0.02 0.69 0.05 -0.55 8.46 8.63 1y6nR1 ARG 191 HA -0.01 0.18 1.00 -0.75 4.34 4.75 1y6nR1 ARG 191 HB2 -0.00 0.02 0.12 -0.04 1.90 1.99 1y6nR1 ARG 191 HB3 -0.00 -0.16 0.12 -0.04 1.80 1.71 1y6nR1 ARG 191 HG2 0.04 0.05 -0.00 -0.04 1.67 1.72 1y6nR1 ARG 191 HG3 0.09 -0.03 -0.14 -0.04 1.67 1.54 1y6nR1 ARG 191 HD2 0.23 0.02 -0.03 -0.04 3.22 3.39 1y6nR1 ARG 191 HD3 0.09 -0.01 -0.02 -0.04 3.22 3.24 1y6nR1 SER 192 H -0.02 0.11 0.15 -0.55 8.46 8.15 1y6nR1 SER 192 HA -0.04 0.22 0.72 -0.75 4.49 4.64 1y6nR1 SER 192 HB2 -0.02 -0.00 0.13 -0.04 3.95 4.01 1y6nR1 SER 192 HB3 -0.03 0.03 0.04 -0.04 3.93 3.92 1y6nR1 ASN 193 H -0.04 -0.06 -0.18 -0.55 8.53 7.71 1y6nR1 ASN 193 HA -0.01 0.08 0.44 -0.75 4.76 4.52 1y6nR1 ASN 193 HB2 -0.10 -0.13 0.07 -0.04 2.88 2.68 1y6nR1 ASN 193 HB3 -0.04 0.23 0.16 -0.04 2.79 3.09 1y6nR1 ASN 193 HD21 0.08 0.20 0.16 -0.04 7.03 7.43 1y6nR1 ASN 193 HD22 0.03 0.59 0.20 -0.04 7.74 8.51 1y6nR1 LYS 194 H 0.01 0.06 0.20 -0.55 8.42 8.13 1y6nR1 LYS 194 HA -0.03 0.10 0.58 -0.75 4.32 4.21 1y6nR1 LYS 194 HB2 0.01 0.01 0.13 -0.04 1.87 1.98 1y6nR1 LYS 194 HB3 0.01 0.01 0.14 -0.04 1.79 1.91 1y6nR1 LYS 194 HG2 0.04 -0.01 0.06 -0.04 1.46 1.50 1y6nR1 LYS 194 HG3 0.04 -0.03 -0.17 -0.04 1.46 1.26 1y6nR1 LYS 194 HD2 0.05 -0.00 0.01 -0.04 1.69 1.71 1y6nR1 LYS 194 HD3 0.08 -0.01 -0.03 -0.04 1.68 1.69 1y6nR1 LYS 194 HE2 0.04 0.04 -0.01 -0.04 2.99 3.01 1y6nR1 LYS 194 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.97 1y6nR1 GLY 195 H -0.07 0.16 0.21 -0.55 8.43 8.18 1y6nR1 GLY 195 HA2 -0.08 0.18 0.95 -0.51 4.01 4.55 1y6nR1 GLY 195 HA3 -0.17 0.18 0.30 -0.51 4.01 3.80 1y6nR1 MET 196 H -0.07 0.83 0.34 -0.55 8.47 9.01 1y6nR1 MET 196 HA 0.01 0.07 0.93 -0.75 4.52 4.78 1y6nR1 MET 196 HB2 0.05 -0.04 -0.04 -0.04 2.15 2.08 1y6nR1 MET 196 HB3 0.02 -0.00 0.18 -0.04 2.03 2.19 1y6nR1 MET 196 HG2 0.07 -0.08 -0.03 -0.04 2.63 2.55 1y6nR1 MET 196 HG3 0.08 0.33 -0.23 -0.04 2.56 2.71 1y6nR1 MET 196 HE3 0.09 -0.01 -0.06 -0.04 2.10 2.08 1y6nR1 TRP 197 H 0.20 0.08 0.16 -0.55 7.97 7.85 1y6nR1 TRP 197 HA 0.00 0.13 0.45 -0.75 4.62 4.44 1y6nR1 TRP 197 HB2 -0.01 -0.04 0.11 -0.04 3.23 3.24 1y6nR1 TRP 197 HB3 -0.02 0.08 -0.03 -0.04 3.23 3.22 1y6nR1 TRP 197 HD1 -0.02 0.01 0.02 -0.04 7.22 7.18 1y6nR1 TRP 197 HE1 -0.04 -0.00 -0.06 -0.04 10.20 10.06 1y6nR1 TRP 197 HE3 -0.03 -0.05 -0.28 -0.04 7.59 7.19 1y6nR1 TRP 197 HZ2 -0.00 -0.01 -0.14 -0.04 7.44 7.25 1y6nR1 TRP 197 HZ3 -0.03 0.07 -0.32 -0.04 7.13 6.81 1y6nR1 TRP 197 HH2 0.02 -0.06 -0.45 -0.04 7.19 6.67 1y6nR1 SER 198 H 0.28 0.12 0.30 -0.55 8.46 8.61 1y6nR1 SER 198 HA 0.11 0.15 0.65 -0.75 4.49 4.65 1y6nR1 SER 198 HB2 0.08 0.01 0.15 -0.04 3.95 4.16 1y6nR1 SER 198 HB3 0.06 0.08 0.19 -0.04 3.93 4.23 1y6nR1 LYS 199 H 0.09 0.11 0.17 -0.55 8.42 8.24 1y6nR1 LYS 199 HA 0.10 0.06 0.57 -0.75 4.32 4.29 1y6nR1 LYS 199 HB2 0.07 0.01 0.11 -0.04 1.87 2.01 1y6nR1 LYS 199 HB3 0.07 -0.00 0.12 -0.04 1.79 1.94 1y6nR1 LYS 199 HG2 0.06 -0.09 0.17 -0.04 1.46 1.56 1y6nR1 LYS 199 HG3 0.06 0.15 -0.06 -0.04 1.46 1.57 1y6nR1 LYS 199 HD2 0.04 -0.00 0.04 -0.04 1.69 1.73 1y6nR1 LYS 199 HD3 0.04 -0.01 0.07 -0.04 1.68 1.74 1y6nR1 LYS 199 HE2 0.03 0.02 0.10 -0.04 2.99 3.10 1y6nR1 LYS 199 HE3 0.04 0.00 0.07 -0.04 2.99 3.05 1y6nR1 GLU 200 H 0.09 0.05 0.14 -0.55 8.60 8.33 1y6nR1 GLU 200 HA 0.11 0.11 0.32 -0.75 4.29 4.07 1y6nR1 GLU 200 HB2 0.11 -0.00 0.11 -0.04 2.09 2.26 1y6nR1 GLU 200 HB3 0.08 -0.02 0.04 -0.04 1.99 2.05 1y6nR1 GLU 200 HG2 0.08 -0.03 -0.12 -0.04 2.34 2.24 1y6nR1 GLU 200 HG3 0.09 -0.04 -0.10 -0.04 2.34 2.25 1y6nR1 GLU 201 H 0.10 0.27 0.29 -0.55 8.60 8.70 1y6nR1 GLU 201 HA 0.06 0.11 0.86 -0.75 4.29 4.57 1y6nR1 GLU 201 HB2 0.07 0.10 0.01 -0.04 2.09 2.24 1y6nR1 GLU 201 HB3 0.10 -0.06 0.17 -0.04 1.99 2.15 1y6nR1 GLU 201 HG2 0.06 0.04 -0.10 -0.04 2.34 2.29 1y6nR1 GLU 201 HG3 0.06 -0.09 -0.22 -0.04 2.34 2.05 1y6nR1 CYS 202 H 0.05 0.20 0.17 -0.55 8.50 8.37 1y6nR1 CYS 202 HA 0.08 0.36 1.24 -0.75 4.58 5.50 1y6nR1 CYS 202 HB2 0.05 -0.03 -0.03 -0.04 2.97 2.92 1y6nR1 CYS 202 HB3 0.07 0.07 0.07 -0.04 2.97 3.13 1y6nR1 ILE 203 H 0.08 0.36 0.21 -0.55 8.25 8.35 1y6nR1 ILE 203 HA 0.02 0.25 0.71 -0.75 4.18 4.41 1y6nR1 ILE 203 HB 0.01 0.03 0.07 -0.04 1.89 1.96 1y6nR1 ILE 203 HG12 0.00 0.03 0.04 -0.04 1.49 1.53 1y6nR1 ILE 203 HG13 0.11 0.15 0.27 -0.04 1.21 1.70 1y6nR1 ILE 203 HG23 -0.02 0.02 -0.16 -0.04 0.93 0.73 1y6nR1 ILE 203 HD13 0.14 -0.00 0.21 -0.04 0.88 1.18