============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 4 0.840 7.224 1.939 33.579 -99.200 -91.000 TYR 5 0.840 15.745 3.922 31.071 -99.200 -91.000 PHE 26 1.000 15.860 -3.871 33.681 -99.200 -91.000 PHE 40 1.000 3.453 14.493 39.362 -99.200 -91.000 TYR 44 0.840 5.689 6.061 36.630 -99.200 -91.000 HIS 51 0.900 5.015 11.870 42.219 -99.200 -91.000 HIS 57 0.900 3.877 -3.261 36.537 -99.200 -91.000 HIS 59 0.900 6.240 -12.093 34.729 -99.200 -91.000 PHE 61 1.000 7.473 -6.727 44.046 -99.200 -91.000 TRP 64 1.040 8.455 3.406 45.084 -99.200 -91.000 TRP6 64 1.020 6.440 2.164 44.998 -99.200 -91.000 TYR 72 0.840 12.410 -8.156 42.599 -99.200 -91.000 TYR 77 0.840 14.445 -11.716 37.734 -99.200 -91.000 PHE 84 1.000 22.144 -7.754 49.850 -99.200 -91.000 TYR 99 0.840 19.454 1.607 54.826 -99.200 -91.000 PHE 100 1.000 28.813 7.424 53.341 -99.200 -91.000 TYR 106 0.840 22.266 11.421 43.861 -99.200 -91.000 PHE 109 1.000 25.230 15.424 41.916 -99.200 -91.000 TYR 112 0.840 27.650 22.777 45.533 -99.200 -91.000 TYR 113 0.840 27.119 19.535 42.047 -99.200 -91.000 TYR 114 0.840 19.038 16.793 42.262 -99.200 -91.000 PHE 118 1.000 17.241 19.710 38.212 -99.200 -91.000 TYR 128 0.840 32.574 22.269 47.050 -99.200 -91.000 PHE 135 1.000 33.302 12.636 46.867 -99.200 -91.000 PHE 137 1.000 31.786 10.913 57.817 -99.200 -91.000 PHE 141 1.000 32.397 4.756 55.325 -99.200 -91.000 TYR 147 0.840 36.945 -5.378 45.159 -99.200 -91.000 TYR 153 0.840 31.969 -4.478 41.346 -99.200 -91.000 PHE 160 1.000 29.493 3.896 48.491 -99.200 -91.000 PHE 167 1.000 29.172 14.066 44.679 -99.200 -91.000 PHE 172 1.000 33.573 17.284 45.251 -99.200 -91.000 PHE 174 1.000 36.204 11.830 42.234 -99.200 -91.000 TYR 177 0.840 37.988 14.152 49.409 -99.200 -91.000 TRP 183 1.040 35.673 1.929 45.025 -99.200 -91.000 TRP6 183 1.020 34.194 3.558 44.147 -99.200 -91.000 TYR 184 0.840 35.212 7.376 39.312 -99.200 -91.000 TRP 194 1.040 32.927 3.429 32.983 -99.200 -91.000 TRP6 194 1.020 32.399 4.802 34.838 -99.200 -91.000 TRP 198 1.040 31.947 8.938 30.934 -99.200 -91.000 TRP6 198 1.020 32.062 10.226 32.921 -99.200 -91.000 PHE 204 1.000 22.773 15.058 36.594 -99.200 -91.000 TYR 207 0.840 19.010 17.835 33.825 -99.200 -91.000 PHE 208 1.000 26.075 20.115 36.375 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gh6A1 MET 1 HA -0.06 -0.02 0.38 -0.75 4.52 4.06 3gh6A1 MET 1 HB2 0.14 0.03 -0.04 -0.04 2.15 2.24 3gh6A1 MET 1 HB3 0.07 -0.08 0.11 -0.04 2.03 2.09 3gh6A1 MET 1 HG2 -0.04 0.02 0.06 -0.04 2.63 2.63 3gh6A1 MET 1 HG3 0.33 -0.06 -0.14 -0.04 2.56 2.66 3gh6A1 MET 1 HE3 -0.64 0.01 -0.09 -0.04 2.10 1.35 3gh6A1 ASP 2 H 0.05 0.57 0.34 -0.55 8.40 8.81 3gh6A1 ASP 2 HA -0.09 0.27 0.99 -0.75 4.63 5.05 3gh6A1 ASP 2 HB2 -0.02 -0.01 0.01 -0.04 2.71 2.66 3gh6A1 ASP 2 HB3 0.03 -0.06 0.09 -0.04 2.70 2.72 3gh6A1 LEU 3 H -0.29 0.68 0.33 -0.55 8.37 8.54 3gh6A1 LEU 3 HA -0.23 0.26 1.08 -0.75 4.35 4.69 3gh6A1 LEU 3 HB2 -1.51 0.02 -0.01 -0.04 1.64 0.10 3gh6A1 LEU 3 HB3 -0.77 -0.02 0.16 -0.04 1.64 0.96 3gh6A1 LEU 3 HG -0.26 -0.02 -0.42 -0.04 1.64 0.89 3gh6A1 LEU 3 HD13 -0.31 0.03 -0.10 -0.04 0.93 0.52 3gh6A1 LEU 3 HD23 -0.80 -0.01 -0.14 -0.04 0.89 -0.10 3gh6A1 TYR 4 H 0.17 0.79 0.34 -0.55 8.29 9.05 3gh6A1 TYR 4 HA 0.15 0.29 0.98 -0.75 4.56 5.22 3gh6A1 TYR 4 HB2 0.16 -0.05 0.22 -0.04 3.06 3.35 3gh6A1 TYR 4 HB3 0.21 -0.02 0.03 -0.04 2.98 3.16 3gh6A1 TYR 4 HD2 0.08 0.07 -0.12 -0.04 7.15 7.14 3gh6A1 TYR 4 HE2 0.07 -0.00 -0.13 -0.04 6.85 6.74 3gh6A1 TYR 5 H 0.17 0.67 0.38 -0.55 8.29 8.95 3gh6A1 TYR 5 HA 0.02 0.02 0.79 -0.75 4.56 4.64 3gh6A1 TYR 5 HB2 -0.03 -0.04 0.01 -0.04 3.06 2.95 3gh6A1 TYR 5 HB3 -0.08 0.04 -0.53 -0.04 2.98 2.37 3gh6A1 TYR 5 HD2 -0.06 0.09 -0.33 -0.04 7.15 6.80 3gh6A1 TYR 5 HE2 -0.04 -0.01 -0.37 -0.04 6.85 6.39 3gh6A1 ARG 6 H 0.04 0.22 0.18 -0.55 8.46 8.34 3gh6A1 ARG 6 HA -0.46 0.20 0.45 -0.75 4.34 3.79 3gh6A1 ARG 6 HB2 -0.01 -0.08 0.13 -0.04 1.90 1.90 3gh6A1 ARG 6 HB3 -0.05 -0.02 0.10 -0.04 1.80 1.78 3gh6A1 ARG 6 HG2 -0.14 0.10 0.22 -0.04 1.67 1.80 3gh6A1 ARG 6 HG3 -0.09 -0.07 -0.14 -0.04 1.67 1.34 3gh6A1 ARG 6 HD2 -0.05 0.02 0.14 -0.04 3.22 3.29 3gh6A1 ARG 6 HD3 0.01 -0.04 0.03 -0.04 3.22 3.18 3gh6A1 PRO 7 HA 0.17 0.10 0.34 -0.51 4.44 4.54 3gh6A1 PRO 7 HB2 -0.01 0.06 0.03 -0.04 2.28 2.32 3gh6A1 PRO 7 HB3 0.07 0.08 0.05 -0.04 2.02 2.17 3gh6A1 PRO 7 HG2 -0.05 0.09 0.04 -0.04 2.03 2.07 3gh6A1 PRO 7 HG3 0.05 0.06 -0.01 -0.04 2.03 2.09 3gh6A1 PRO 7 HD2 -0.14 0.12 0.18 -0.04 3.68 3.79 3gh6A1 PRO 7 HD3 -0.47 0.13 0.10 -0.04 3.65 3.37 3gh6A1 GLY 8 H 0.02 0.06 -0.22 -0.55 8.43 7.74 3gh6A1 GLY 8 HA2 0.08 0.36 0.38 -0.51 4.01 4.31 3gh6A1 GLY 8 HA3 0.17 0.01 0.21 -0.51 4.01 3.89 3gh6A1 SER 9 H 0.07 0.19 -0.40 -0.55 8.46 7.78 3gh6A1 SER 9 HA 0.07 0.08 0.34 -0.75 4.49 4.24 3gh6A1 SER 9 HB2 0.10 0.05 0.06 -0.04 3.95 4.12 3gh6A1 SER 9 HB3 0.06 0.07 0.17 -0.04 3.93 4.19 3gh6A1 ALA 10 H -0.16 0.19 0.22 -0.55 8.40 8.10 3gh6A1 ALA 10 HA -0.12 0.13 0.39 -0.75 4.34 3.98 3gh6A1 ALA 10 HB3 -0.41 0.03 0.05 -0.04 1.41 1.04 3gh6A1 PRO 11 HA -0.12 0.06 0.50 -0.51 4.44 4.37 3gh6A1 PRO 11 HB2 -0.03 0.03 0.11 -0.04 2.28 2.35 3gh6A1 PRO 11 HB3 -0.12 0.01 0.15 -0.04 2.02 2.02 3gh6A1 PRO 11 HG2 -0.02 0.05 0.06 -0.04 2.03 2.08 3gh6A1 PRO 11 HG3 -0.05 0.12 0.11 -0.04 2.03 2.17 3gh6A1 PRO 11 HD2 -0.12 -0.01 0.09 -0.04 3.68 3.59 3gh6A1 PRO 11 HD3 -0.47 0.16 0.12 -0.04 3.65 3.42 3gh6A1 CYS 12 H -0.00 0.15 -0.36 -0.55 8.50 7.74 3gh6A1 CYS 12 HA 0.04 0.03 0.56 -0.75 4.58 4.46 3gh6A1 CYS 12 HB2 0.09 0.31 0.16 -0.04 2.97 3.49 3gh6A1 CYS 12 HB3 0.19 -0.01 0.01 -0.04 2.97 3.12 3gh6A1 ARG 13 H 0.01 0.63 -0.07 -0.55 8.46 8.48 3gh6A1 ARG 13 HA 0.04 0.00 0.39 -0.75 4.34 4.02 3gh6A1 ARG 13 HB2 -0.00 0.07 0.12 -0.04 1.90 2.05 3gh6A1 ARG 13 HB3 0.03 -0.07 0.01 -0.04 1.80 1.73 3gh6A1 ARG 13 HG2 0.03 -0.08 0.03 -0.04 1.67 1.60 3gh6A1 ARG 13 HG3 0.02 0.14 -0.09 -0.04 1.67 1.70 3gh6A1 ARG 13 HD2 -0.02 -0.07 0.04 -0.04 3.22 3.13 3gh6A1 ARG 13 HD3 -0.03 -0.01 0.06 -0.04 3.22 3.20 3gh6A1 SER 14 H -0.00 0.44 -0.25 -0.55 8.46 8.11 3gh6A1 SER 14 HA 0.07 0.07 0.43 -0.75 4.49 4.30 3gh6A1 SER 14 HB2 0.01 -0.07 -0.05 -0.04 3.95 3.80 3gh6A1 SER 14 HB3 -0.01 0.05 0.10 -0.04 3.93 4.03 3gh6A1 VAL 15 H 0.03 0.36 -0.25 -0.55 8.24 7.83 3gh6A1 VAL 15 HA 0.07 0.01 0.40 -0.75 4.13 3.86 3gh6A1 VAL 15 HB 0.02 0.16 0.16 -0.04 2.12 2.42 3gh6A1 VAL 15 HG13 0.08 -0.00 -0.19 -0.04 0.97 0.81 3gh6A1 VAL 15 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 3gh6A1 LEU 16 H 0.04 0.57 -0.08 -0.55 8.37 8.36 3gh6A1 LEU 16 HA 0.14 0.03 0.36 -0.75 4.35 4.13 3gh6A1 LEU 16 HB2 0.04 0.07 0.10 -0.04 1.64 1.81 3gh6A1 LEU 16 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.58 3gh6A1 LEU 16 HG -0.05 0.11 -0.05 -0.04 1.64 1.62 3gh6A1 LEU 16 HD13 0.05 -0.01 -0.15 -0.04 0.93 0.78 3gh6A1 LEU 16 HD23 -0.21 -0.01 -0.08 -0.04 0.89 0.55 3gh6A1 MET 17 H 0.08 0.64 -0.18 -0.55 8.47 8.46 3gh6A1 MET 17 HA 0.09 -0.03 0.42 -0.75 4.52 4.25 3gh6A1 MET 17 HB2 0.12 0.13 0.12 -0.04 2.15 2.48 3gh6A1 MET 17 HB3 0.16 -0.08 -0.04 -0.04 2.03 2.03 3gh6A1 MET 17 HG2 0.14 -0.09 -0.11 -0.04 2.63 2.53 3gh6A1 MET 17 HG3 0.11 0.13 0.01 -0.04 2.56 2.77 3gh6A1 MET 17 HE3 0.19 0.05 -0.16 -0.04 2.10 2.13 3gh6A1 THR 18 H 0.09 0.47 -0.28 -0.55 8.28 8.00 3gh6A1 THR 18 HA 0.08 -0.02 0.45 -0.75 4.39 4.15 3gh6A1 THR 18 HB 0.08 0.11 0.14 -0.04 4.32 4.61 3gh6A1 THR 18 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.14 3gh6A1 ALA 19 H 0.09 0.63 -0.08 -0.55 8.40 8.49 3gh6A1 ALA 19 HA -0.07 -0.00 0.36 -0.75 4.34 3.87 3gh6A1 ALA 19 HB3 -0.10 0.06 0.03 -0.04 1.41 1.35 3gh6A1 LYS 20 H 0.03 0.52 -0.19 -0.55 8.42 8.22 3gh6A1 LYS 20 HA -0.02 0.06 0.38 -0.75 4.32 3.99 3gh6A1 LYS 20 HB2 0.03 0.02 0.07 -0.04 1.87 1.95 3gh6A1 LYS 20 HB3 0.05 0.04 0.14 -0.04 1.79 1.97 3gh6A1 LYS 20 HG2 0.05 -0.06 -0.47 -0.04 1.46 0.94 3gh6A1 LYS 20 HG3 0.02 0.00 -0.33 -0.04 1.46 1.11 3gh6A1 LYS 20 HD2 -0.01 0.02 0.03 -0.04 1.69 1.70 3gh6A1 LYS 20 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 3gh6A1 LYS 20 HE2 0.03 0.10 -0.10 -0.04 2.99 2.98 3gh6A1 LYS 20 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 3gh6A1 ALA 21 H 0.04 0.53 -0.13 -0.55 8.40 8.30 3gh6A1 ALA 21 HA 0.01 0.00 0.42 -0.75 4.34 4.02 3gh6A1 ALA 21 HB3 0.07 -0.00 0.11 -0.04 1.41 1.55 3gh6A1 LEU 22 H -0.00 0.38 -0.42 -0.55 8.37 7.77 3gh6A1 LEU 22 HA 0.00 0.04 0.58 -0.75 4.35 4.22 3gh6A1 LEU 22 HB2 -0.02 0.04 0.00 -0.04 1.64 1.62 3gh6A1 LEU 22 HB3 0.01 0.02 -0.03 -0.04 1.64 1.59 3gh6A1 LEU 22 HG 0.03 0.07 -0.08 -0.04 1.64 1.62 3gh6A1 LEU 22 HD13 0.04 -0.00 -0.32 -0.04 0.93 0.61 3gh6A1 LEU 22 HD23 0.03 -0.03 -0.04 -0.04 0.89 0.82 3gh6A1 GLY 23 H -0.03 0.34 -0.29 -0.55 8.43 7.90 3gh6A1 GLY 23 HA2 -0.05 0.00 0.28 -0.51 4.01 3.73 3gh6A1 GLY 23 HA3 -0.04 0.01 0.51 -0.51 4.01 3.99 3gh6A1 VAL 24 H -0.12 0.51 -0.04 -0.55 8.24 8.04 3gh6A1 VAL 24 HA -0.22 0.13 0.63 -0.75 4.13 3.92 3gh6A1 VAL 24 HB -0.27 -0.09 0.08 -0.04 2.12 1.81 3gh6A1 VAL 24 HG13 -0.66 -0.02 -0.28 -0.04 0.97 -0.03 3gh6A1 VAL 24 HG23 -0.13 0.01 -0.15 -0.04 0.95 0.64 3gh6A1 GLU 25 H -0.26 0.23 0.13 -0.55 8.60 8.14 3gh6A1 GLU 25 HA -0.27 0.13 0.83 -0.75 4.29 4.23 3gh6A1 GLU 25 HB2 -0.13 -0.00 0.02 -0.04 2.09 1.94 3gh6A1 GLU 25 HB3 -0.09 0.05 -0.13 -0.04 1.99 1.78 3gh6A1 GLU 25 HG2 -0.08 -0.01 -0.09 -0.04 2.34 2.12 3gh6A1 GLU 25 HG3 -0.11 0.04 -0.30 -0.04 2.34 1.94 3gh6A1 PHE 26 H -0.12 0.12 0.02 -0.55 8.34 7.81 3gh6A1 PHE 26 HA -0.11 0.20 0.83 -0.75 4.62 4.79 3gh6A1 PHE 26 HB2 -0.12 -0.07 0.01 -0.04 3.15 2.92 3gh6A1 PHE 26 HB3 -0.11 0.15 -0.01 -0.04 3.06 3.05 3gh6A1 PHE 26 HD2 -0.11 0.04 -0.14 -0.04 7.28 7.03 3gh6A1 PHE 26 HE2 -0.06 -0.01 -0.15 -0.04 7.38 7.12 3gh6A1 PHE 26 HZ -0.03 -0.02 -0.16 -0.04 7.32 7.07 3gh6A1 ASP 27 H 0.02 0.39 0.21 -0.55 8.40 8.48 3gh6A1 ASP 27 HA -0.00 0.01 0.40 -0.75 4.63 4.28 3gh6A1 ASP 27 HB2 -0.02 0.17 0.14 -0.04 2.71 2.97 3gh6A1 ASP 27 HB3 -0.01 -0.08 0.02 -0.04 2.70 2.59 3gh6A1 LYS 28 H 0.01 0.48 0.07 -0.55 8.42 8.43 3gh6A1 LYS 28 HA -0.01 0.17 0.61 -0.75 4.32 4.32 3gh6A1 LYS 28 HB2 -0.06 -0.06 0.04 -0.04 1.87 1.75 3gh6A1 LYS 28 HB3 -0.08 -0.03 -0.05 -0.04 1.79 1.60 3gh6A1 LYS 28 HG2 -0.01 0.01 0.04 -0.04 1.46 1.45 3gh6A1 LYS 28 HG3 -0.01 0.13 -0.36 -0.04 1.46 1.18 3gh6A1 LYS 28 HD2 -0.01 -0.03 -0.11 -0.04 1.69 1.50 3gh6A1 LYS 28 HD3 -0.00 -0.03 -0.06 -0.04 1.68 1.54 3gh6A1 LYS 28 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 3gh6A1 LYS 28 HE3 0.00 0.05 -0.08 -0.04 2.99 2.91 3gh6A1 LYS 29 H -0.01 0.26 0.07 -0.55 8.42 8.18 3gh6A1 LYS 29 HA -0.16 0.20 0.87 -0.75 4.32 4.49 3gh6A1 LYS 29 HB2 0.02 0.00 0.10 -0.04 1.87 1.95 3gh6A1 LYS 29 HB3 -0.04 -0.04 -0.05 -0.04 1.79 1.63 3gh6A1 LYS 29 HG2 -0.27 -0.02 0.01 -0.04 1.46 1.13 3gh6A1 LYS 29 HG3 0.02 0.08 -0.30 -0.04 1.46 1.21 3gh6A1 LYS 29 HD2 0.07 0.00 -0.03 -0.04 1.69 1.69 3gh6A1 LYS 29 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 3gh6A1 LYS 29 HE2 -0.26 -0.03 -0.08 -0.04 2.99 2.58 3gh6A1 LYS 29 HE3 -0.39 -0.02 -0.07 -0.04 2.99 2.47 3gh6A1 THR 30 H -0.02 0.84 0.27 -0.55 8.28 8.83 3gh6A1 THR 30 HA 0.03 0.17 0.97 -0.75 4.39 4.80 3gh6A1 THR 30 HB -0.24 -0.02 0.08 -0.04 4.32 4.10 3gh6A1 THR 30 HG23 0.12 -0.00 -0.23 -0.04 1.22 1.07 3gh6A1 ILE 31 H -0.03 0.19 0.12 -0.55 8.25 7.98 3gh6A1 ILE 31 HA -0.43 0.31 0.81 -0.75 4.18 4.11 3gh6A1 ILE 31 HB -0.13 -0.01 0.14 -0.04 1.89 1.86 3gh6A1 ILE 31 HG12 -0.84 -0.02 -0.09 -0.04 1.49 0.49 3gh6A1 ILE 31 HG13 -0.15 0.00 -0.06 -0.04 1.21 0.96 3gh6A1 ILE 31 HG23 -0.21 -0.01 -0.08 -0.04 0.93 0.58 3gh6A1 ILE 31 HD13 -0.10 0.01 -0.00 -0.04 0.88 0.74 3gh6A1 ILE 32 H -0.14 0.52 0.29 -0.55 8.25 8.38 3gh6A1 ILE 32 HA -0.08 0.11 0.64 -0.75 4.18 4.09 3gh6A1 ILE 32 HB -0.11 -0.02 0.00 -0.04 1.89 1.73 3gh6A1 ILE 32 HG12 0.11 0.03 -0.08 -0.04 1.49 1.50 3gh6A1 ILE 32 HG13 -0.17 0.03 -0.16 -0.04 1.21 0.87 3gh6A1 ILE 32 HG23 -0.29 -0.02 -0.41 -0.04 0.93 0.18 3gh6A1 ILE 32 HD13 -0.03 0.03 -0.20 -0.04 0.88 0.64 3gh6A1 ASN 33 H -0.08 0.24 0.08 -0.55 8.53 8.23 3gh6A1 ASN 33 HA -0.06 0.13 0.74 -0.75 4.76 4.81 3gh6A1 ASN 33 HB2 -0.05 0.13 0.09 -0.04 2.88 3.01 3gh6A1 ASN 33 HB3 -0.05 0.01 0.19 -0.04 2.79 2.90 3gh6A1 ASN 33 HD21 -0.03 0.06 0.01 -0.04 7.03 7.03 3gh6A1 ASN 33 HD22 -0.04 0.08 0.03 -0.04 7.74 7.77 3gh6A1 THR 34 H -0.06 0.31 0.12 -0.55 8.28 8.10 3gh6A1 THR 34 HA -0.08 -0.01 0.44 -0.75 4.39 3.99 3gh6A1 THR 34 HB -0.07 0.10 0.03 -0.04 4.32 4.34 3gh6A1 THR 34 HG23 -0.10 0.03 -0.08 -0.04 1.22 1.03 3gh6A1 ARG 35 H -0.04 0.07 -0.04 -0.55 8.46 7.90 3gh6A1 ARG 35 HA -0.05 0.18 0.55 -0.75 4.34 4.26 3gh6A1 ARG 35 HB2 -0.03 -0.09 0.07 -0.04 1.90 1.82 3gh6A1 ARG 35 HB3 -0.03 0.09 0.00 -0.04 1.80 1.83 3gh6A1 ARG 35 HG2 -0.03 0.06 0.05 -0.04 1.67 1.71 3gh6A1 ARG 35 HG3 0.00 -0.08 0.07 -0.04 1.67 1.63 3gh6A1 ARG 35 HD2 0.00 -0.02 0.01 -0.04 3.22 3.18 3gh6A1 ARG 35 HD3 0.00 0.06 0.02 -0.04 3.22 3.26 3gh6A1 ALA 36 H -0.04 0.00 -0.32 -0.55 8.40 7.50 3gh6A1 ALA 36 HA -0.04 0.18 0.50 -0.75 4.34 4.23 3gh6A1 ALA 36 HB3 -0.04 0.00 0.08 -0.04 1.41 1.41 3gh6A1 ARG 37 H -0.03 0.22 -1.07 -0.55 8.46 7.03 3gh6A1 ARG 37 HA 0.09 0.06 0.29 -0.75 4.34 4.03 3gh6A1 ARG 37 HB2 -0.04 0.09 -0.02 -0.04 1.90 1.89 3gh6A1 ARG 37 HB3 0.07 -0.06 0.12 -0.04 1.80 1.89 3gh6A1 ARG 37 HG2 -0.05 0.17 -0.03 -0.04 1.67 1.72 3gh6A1 ARG 37 HG3 -0.08 0.03 -0.22 -0.04 1.67 1.36 3gh6A1 ARG 37 HD2 -0.26 0.00 0.01 -0.04 3.22 2.93 3gh6A1 ARG 37 HD3 -0.19 0.01 -0.01 -0.04 3.22 2.99 3gh6A1 GLU 38 H -0.06 0.54 -0.17 -0.55 8.60 8.35 3gh6A1 GLU 38 HA -0.06 0.13 0.41 -0.75 4.29 4.02 3gh6A1 GLU 38 HB2 -0.13 -0.06 -0.01 -0.04 2.09 1.85 3gh6A1 GLU 38 HB3 -0.12 -0.01 0.00 -0.04 1.99 1.82 3gh6A1 GLU 38 HG2 -0.04 0.05 0.03 -0.04 2.34 2.34 3gh6A1 GLU 38 HG3 -0.05 0.06 -0.01 -0.04 2.34 2.30 3gh6A1 GLN 39 H -0.21 0.09 -0.40 -0.55 8.47 7.41 3gh6A1 GLN 39 HA -0.95 0.08 0.43 -0.75 4.36 3.17 3gh6A1 GLN 39 HB2 -0.53 0.03 -0.10 -0.04 2.15 1.51 3gh6A1 GLN 39 HB3 -0.47 -0.12 -0.13 -0.04 2.02 1.27 3gh6A1 GLN 39 HG2 -0.98 0.06 -0.36 -0.04 2.40 1.08 3gh6A1 GLN 39 HG3 -0.35 0.35 -0.03 -0.04 2.39 2.33 3gh6A1 GLN 39 HE21 0.04 0.03 0.04 -0.04 6.97 7.03 3gh6A1 GLN 39 HE22 -0.06 0.11 -0.00 -0.04 7.69 7.69 3gh6A1 PHE 40 H 0.02 0.37 -0.49 -0.55 8.34 7.68 3gh6A1 PHE 40 HA -0.13 0.19 0.69 -0.75 4.62 4.62 3gh6A1 PHE 40 HB2 -0.14 0.20 0.09 -0.04 3.15 3.25 3gh6A1 PHE 40 HB3 -0.14 -0.03 0.09 -0.04 3.06 2.94 3gh6A1 PHE 40 HD2 -0.23 -0.04 -0.01 -0.04 7.28 6.96 3gh6A1 PHE 40 HE2 -0.34 -0.01 -0.03 -0.04 7.38 6.96 3gh6A1 PHE 40 HZ -0.33 -0.00 -0.03 -0.04 7.32 6.91 3gh6A1 THR 41 H -0.01 0.21 -0.28 -0.55 8.28 7.65 3gh6A1 THR 41 HA 0.02 0.15 0.46 -0.75 4.39 4.27 3gh6A1 THR 41 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 3gh6A1 THR 41 HG23 -0.01 0.05 0.10 -0.04 1.22 1.31 3gh6A1 PRO 42 HA -0.00 0.14 0.43 -0.51 4.44 4.49 3gh6A1 PRO 42 HB2 -0.00 -0.00 0.02 -0.04 2.28 2.25 3gh6A1 PRO 42 HB3 -0.00 0.06 0.07 -0.04 2.02 2.11 3gh6A1 PRO 42 HG2 0.00 0.04 0.09 -0.04 2.03 2.11 3gh6A1 PRO 42 HG3 0.00 0.10 0.10 -0.04 2.03 2.18 3gh6A1 PRO 42 HD2 0.01 0.05 0.22 -0.04 3.68 3.91 3gh6A1 PRO 42 HD3 0.01 0.21 0.23 -0.04 3.65 4.06 3gh6A1 GLU 43 H 0.00 0.10 -0.26 -0.55 8.60 7.90 3gh6A1 GLU 43 HA -0.03 0.11 0.35 -0.75 4.29 3.97 3gh6A1 GLU 43 HB2 0.02 -0.02 0.01 -0.04 2.09 2.05 3gh6A1 GLU 43 HB3 0.00 0.04 -0.06 -0.04 1.99 1.93 3gh6A1 GLU 43 HG2 0.02 0.03 -0.02 -0.04 2.34 2.34 3gh6A1 GLU 43 HG3 0.01 0.04 -0.02 -0.04 2.34 2.32 3gh6A1 TYR 44 H 0.05 0.12 -0.30 -0.55 8.29 7.60 3gh6A1 TYR 44 HA -0.30 0.04 0.43 -0.75 4.56 3.98 3gh6A1 TYR 44 HB2 -0.18 -0.03 0.05 -0.04 3.06 2.87 3gh6A1 TYR 44 HB3 -0.19 0.24 -0.07 -0.04 2.98 2.92 3gh6A1 TYR 44 HD2 -0.37 0.14 -0.08 -0.04 7.15 6.79 3gh6A1 TYR 44 HE2 -0.51 -0.05 -0.11 -0.04 6.85 6.13 3gh6A1 LEU 45 H -0.03 0.51 -0.22 -0.55 8.37 8.09 3gh6A1 LEU 45 HA -0.18 0.18 0.18 -0.75 4.35 3.78 3gh6A1 LEU 45 HB2 -0.04 0.02 -0.00 -0.04 1.64 1.58 3gh6A1 LEU 45 HB3 -0.06 -0.05 -0.03 -0.04 1.64 1.46 3gh6A1 LEU 45 HG -0.01 0.11 -0.13 -0.04 1.64 1.57 3gh6A1 LEU 45 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 3gh6A1 LEU 45 HD23 -0.04 0.00 0.01 -0.04 0.89 0.81 3gh6A1 LYS 46 H -0.12 0.34 -0.46 -0.55 8.42 7.62 3gh6A1 LYS 46 HA -0.09 0.03 0.40 -0.75 4.32 3.90 3gh6A1 LYS 46 HB2 -0.06 0.06 0.08 -0.04 1.87 1.91 3gh6A1 LYS 46 HB3 -0.10 0.12 0.03 -0.04 1.79 1.80 3gh6A1 LYS 46 HG2 -0.05 0.01 -0.09 -0.04 1.46 1.29 3gh6A1 LYS 46 HG3 -0.03 -0.03 0.03 -0.04 1.46 1.39 3gh6A1 LYS 46 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.57 3gh6A1 LYS 46 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.58 3gh6A1 LYS 46 HE2 0.01 0.02 -0.04 -0.04 2.99 2.93 3gh6A1 LYS 46 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.92 3gh6A1 ILE 47 H -0.35 0.27 -0.42 -0.55 8.25 7.20 3gh6A1 ILE 47 HA -0.32 0.07 0.61 -0.75 4.18 3.78 3gh6A1 ILE 47 HB -0.79 0.11 0.12 -0.04 1.89 1.30 3gh6A1 ILE 47 HG12 -0.64 -0.05 -0.06 -0.04 1.49 0.70 3gh6A1 ILE 47 HG13 -0.34 0.14 -0.01 -0.04 1.21 0.95 3gh6A1 ILE 47 HG23 -0.64 -0.04 -0.16 -0.04 0.93 0.05 3gh6A1 ILE 47 HD13 -0.40 -0.04 -0.07 -0.04 0.88 0.33 3gh6A1 ASN 48 H -0.62 0.67 -0.01 -0.55 8.53 8.03 3gh6A1 ASN 48 HA -1.07 0.18 0.80 -0.75 4.76 3.92 3gh6A1 ASN 48 HB2 -0.76 0.04 -0.18 -0.04 2.88 1.94 3gh6A1 ASN 48 HB3 -0.89 0.05 0.09 -0.04 2.79 2.00 3gh6A1 ASN 48 HD21 -0.94 -0.08 -0.11 -0.04 7.03 5.86 3gh6A1 ASN 48 HD22 -0.47 0.26 -0.03 -0.04 7.74 7.45 3gh6A1 PRO 49 HA -0.20 0.13 0.50 -0.51 4.44 4.36 3gh6A1 PRO 49 HB2 -0.08 -0.02 -0.01 -0.04 2.28 2.13 3gh6A1 PRO 49 HB3 -0.09 0.09 0.09 -0.04 2.02 2.07 3gh6A1 PRO 49 HG2 -0.05 -0.06 0.02 -0.04 2.03 1.89 3gh6A1 PRO 49 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 3gh6A1 PRO 49 HD2 -0.55 0.05 0.13 -0.04 3.68 3.27 3gh6A1 PRO 49 HD3 -0.20 0.30 -0.11 -0.04 3.65 3.59 3gh6A1 GLN 50 H -0.80 0.06 -0.36 -0.55 8.47 6.81 3gh6A1 GLN 50 HA -0.40 0.17 0.59 -0.75 4.36 3.96 3gh6A1 GLN 50 HB2 -0.18 -0.01 0.01 -0.04 2.15 1.93 3gh6A1 GLN 50 HB3 -0.66 -0.07 -0.08 -0.04 2.02 1.17 3gh6A1 GLN 50 HG2 -0.28 0.02 0.04 -0.04 2.40 2.15 3gh6A1 GLN 50 HG3 -0.14 0.04 0.03 -0.04 2.39 2.28 3gh6A1 GLN 50 HE21 0.10 -0.04 -0.02 -0.04 6.97 6.97 3gh6A1 GLN 50 HE22 -0.01 0.04 -0.02 -0.04 7.69 7.66 3gh6A1 HIS 51 H -0.45 0.49 -0.45 -0.55 8.41 7.46 3gh6A1 HIS 51 HA -0.10 0.08 0.24 -0.75 4.63 4.10 3gh6A1 HIS 51 HB2 -0.59 -0.15 -0.02 -0.04 3.26 2.46 3gh6A1 HIS 51 HB3 -0.38 0.14 -0.05 -0.04 3.20 2.87 3gh6A1 HIS 51 HD2 -0.22 0.12 -0.15 -0.04 6.97 6.68 3gh6A1 HIS 51 HE1 -0.02 -0.07 -0.04 -0.04 7.75 7.58 3gh6A1 THR 52 H -0.34 0.03 -0.24 -0.55 8.28 7.19 3gh6A1 THR 52 HA -0.08 0.23 0.95 -0.75 4.39 4.73 3gh6A1 THR 52 HB -0.01 0.02 -0.00 -0.04 4.32 4.29 3gh6A1 THR 52 HG23 -0.13 0.07 -0.15 -0.04 1.22 0.96 3gh6A1 ILE 53 H 0.00 0.20 0.12 -0.55 8.25 8.03 3gh6A1 ILE 53 HA 0.10 0.16 0.43 -0.75 4.18 4.12 3gh6A1 ILE 53 HB 0.08 -0.04 0.05 -0.04 1.89 1.94 3gh6A1 ILE 53 HG12 -0.01 0.03 0.02 -0.04 1.49 1.50 3gh6A1 ILE 53 HG13 0.04 -0.02 -0.06 -0.04 1.21 1.13 3gh6A1 ILE 53 HG23 0.03 0.02 -0.28 -0.04 0.93 0.65 3gh6A1 ILE 53 HD13 -0.01 -0.03 -0.10 -0.04 0.88 0.70 3gh6A1 PRO 54 HA 0.12 0.32 0.53 -0.51 4.44 4.90 3gh6A1 PRO 54 HB2 0.04 0.09 -0.10 -0.04 2.28 2.27 3gh6A1 PRO 54 HB3 0.06 -0.02 0.09 -0.04 2.02 2.11 3gh6A1 PRO 54 HG2 0.05 -0.06 -0.05 -0.04 2.03 1.94 3gh6A1 PRO 54 HG3 0.03 0.16 -0.10 -0.04 2.03 2.08 3gh6A1 PRO 54 HD2 0.05 -0.00 0.31 -0.04 3.68 3.99 3gh6A1 PRO 54 HD3 0.03 -0.03 -0.03 -0.04 3.65 3.58 3gh6A1 THR 55 H 0.17 0.53 0.37 -0.55 8.28 8.80 3gh6A1 THR 55 HA 0.14 0.25 0.89 -0.75 4.39 4.91 3gh6A1 THR 55 HB 0.07 -0.09 0.13 -0.04 4.32 4.39 3gh6A1 THR 55 HG23 -0.14 0.01 -0.19 -0.04 1.22 0.85 3gh6A1 LEU 56 H 0.07 0.72 0.33 -0.55 8.37 8.94 3gh6A1 LEU 56 HA 0.06 0.25 0.98 -0.75 4.35 4.89 3gh6A1 LEU 56 HB2 0.07 -0.07 -0.05 -0.04 1.64 1.54 3gh6A1 LEU 56 HB3 0.02 -0.02 0.07 -0.04 1.64 1.67 3gh6A1 LEU 56 HG 0.18 0.01 -0.31 -0.04 1.64 1.48 3gh6A1 LEU 56 HD13 0.17 0.04 -0.14 -0.04 0.93 0.96 3gh6A1 LEU 56 HD23 0.33 -0.01 -0.13 -0.04 0.89 1.04 3gh6A1 HIS 57 H 0.18 0.66 0.29 -0.55 8.41 9.00 3gh6A1 HIS 57 HA 0.01 0.30 0.93 -0.75 4.63 5.12 3gh6A1 HIS 57 HB2 0.19 0.01 -0.07 -0.04 3.26 3.36 3gh6A1 HIS 57 HB3 0.12 -0.10 0.17 -0.04 3.20 3.35 3gh6A1 HIS 57 HD2 0.00 0.18 -0.50 -0.04 6.97 6.60 3gh6A1 HIS 57 HE1 0.02 0.02 -0.07 -0.04 7.75 7.68 3gh6A1 ASP 58 H 0.18 0.98 0.13 -0.55 8.40 9.14 3gh6A1 ASP 58 HA 0.03 0.13 0.94 -0.75 4.63 4.98 3gh6A1 ASP 58 HB2 0.33 -0.03 -0.14 -0.04 2.71 2.82 3gh6A1 ASP 58 HB3 0.42 0.03 0.11 -0.04 2.70 3.22 3gh6A1 HIS 59 H -0.22 0.20 0.06 -0.55 8.41 7.90 3gh6A1 HIS 59 HA -0.03 0.03 0.33 -0.75 4.63 4.20 3gh6A1 HIS 59 HB2 0.10 0.12 -0.12 -0.04 3.26 3.32 3gh6A1 HIS 59 HB3 0.05 0.01 0.23 -0.04 3.20 3.44 3gh6A1 HIS 59 HD2 0.02 -0.01 0.04 -0.04 6.97 6.96 3gh6A1 HIS 59 HE1 0.07 0.03 0.00 -0.04 7.75 7.81 3gh6A1 GLY 60 H -0.26 0.05 -0.21 -0.55 8.43 7.46 3gh6A1 GLY 60 HA2 0.06 -0.01 0.24 -0.51 4.01 3.80 3gh6A1 GLY 60 HA3 0.10 0.14 0.46 -0.51 4.01 4.20 3gh6A1 PHE 61 H 0.26 0.46 -0.68 -0.55 8.34 7.83 3gh6A1 PHE 61 HA 0.08 0.13 0.84 -0.75 4.62 4.92 3gh6A1 PHE 61 HB2 0.07 0.02 0.06 -0.04 3.15 3.26 3gh6A1 PHE 61 HB3 0.08 0.11 0.14 -0.04 3.06 3.35 3gh6A1 PHE 61 HD2 -0.10 -0.02 -0.03 -0.04 7.28 7.08 3gh6A1 PHE 61 HE2 -0.51 -0.05 -0.05 -0.04 7.38 6.73 3gh6A1 PHE 61 HZ -0.21 -0.06 -0.03 -0.04 7.32 6.98 3gh6A1 ALA 62 H -0.23 0.23 0.18 -0.55 8.40 8.03 3gh6A1 ALA 62 HA -0.07 0.25 1.03 -0.75 4.34 4.80 3gh6A1 ALA 62 HB3 -0.07 -0.01 0.09 -0.04 1.41 1.38 3gh6A1 LEU 63 H -0.11 0.61 0.34 -0.55 8.37 8.67 3gh6A1 LEU 63 HA -0.53 0.12 0.80 -0.75 4.35 3.99 3gh6A1 LEU 63 HB2 -0.80 0.07 -0.25 -0.04 1.64 0.62 3gh6A1 LEU 63 HB3 -0.28 -0.07 -0.01 -0.04 1.64 1.24 3gh6A1 LEU 63 HG -0.19 0.02 -0.22 -0.04 1.64 1.21 3gh6A1 LEU 63 HD13 -0.30 -0.03 0.06 -0.04 0.93 0.62 3gh6A1 LEU 63 HD23 -0.18 -0.01 -0.22 -0.04 0.89 0.44 3gh6A1 TRP 64 H -0.68 0.21 0.16 -0.55 7.97 7.11 3gh6A1 TRP 64 HA -0.08 0.22 0.51 -0.75 4.62 4.52 3gh6A1 TRP 64 HB2 -0.07 -0.10 0.14 -0.04 3.23 3.16 3gh6A1 TRP 64 HB3 -0.11 0.09 0.07 -0.04 3.23 3.24 3gh6A1 TRP 64 HD1 -0.07 -0.05 -0.11 -0.04 7.22 6.95 3gh6A1 TRP 64 HE1 -0.08 0.03 -0.06 -0.04 10.20 10.04 3gh6A1 TRP 64 HE3 -0.22 -0.06 -0.41 -0.04 7.59 6.86 3gh6A1 TRP 64 HZ2 -0.09 0.01 -0.02 -0.04 7.44 7.30 3gh6A1 TRP 64 HZ3 -0.22 0.21 -0.03 -0.04 7.13 7.06 3gh6A1 TRP 64 HH2 -0.12 0.07 0.02 -0.04 7.19 7.12 3gh6A1 GLU 65 H 0.28 0.20 0.04 -0.55 8.60 8.57 3gh6A1 GLU 65 HA 0.07 0.02 0.41 -0.75 4.29 4.03 3gh6A1 GLU 65 HB2 -0.14 0.28 0.54 -0.04 2.09 2.73 3gh6A1 GLU 65 HB3 -0.05 -0.15 0.11 -0.04 1.99 1.86 3gh6A1 GLU 65 HG2 0.03 -0.00 -0.10 -0.04 2.34 2.23 3gh6A1 GLU 65 HG3 -0.07 0.06 0.02 -0.04 2.34 2.31 3gh6A1 SER 66 H 0.02 0.20 0.11 -0.55 8.46 8.25 3gh6A1 SER 66 HA 0.01 0.11 0.28 -0.75 4.49 4.14 3gh6A1 SER 66 HB2 -0.02 0.11 0.10 -0.04 3.95 4.10 3gh6A1 SER 66 HB3 -0.01 0.03 0.16 -0.04 3.93 4.07 3gh6A1 ARG 67 H -0.06 0.09 -0.24 -0.55 8.46 7.69 3gh6A1 ARG 67 HA -0.09 0.09 0.35 -0.75 4.34 3.94 3gh6A1 ARG 67 HB2 -0.15 0.03 0.01 -0.04 1.90 1.76 3gh6A1 ARG 67 HB3 -0.18 0.04 0.03 -0.04 1.80 1.65 3gh6A1 ARG 67 HG2 -0.12 0.02 -0.01 -0.04 1.67 1.52 3gh6A1 ARG 67 HG3 -0.09 -0.11 -0.01 -0.04 1.67 1.42 3gh6A1 ARG 67 HD2 -0.12 0.00 -0.01 -0.04 3.22 3.06 3gh6A1 ARG 67 HD3 -0.16 0.06 0.03 -0.04 3.22 3.11 3gh6A1 ALA 68 H -0.08 0.12 -0.23 -0.55 8.40 7.66 3gh6A1 ALA 68 HA -0.09 0.06 0.57 -0.75 4.34 4.12 3gh6A1 ALA 68 HB3 -0.11 0.08 0.10 -0.04 1.41 1.45 3gh6A1 ILE 69 H -0.02 0.49 -0.26 -0.55 8.25 7.91 3gh6A1 ILE 69 HA 0.10 0.05 0.28 -0.75 4.18 3.86 3gh6A1 ILE 69 HB 0.04 0.07 0.00 -0.04 1.89 1.96 3gh6A1 ILE 69 HG12 0.01 0.00 -0.22 -0.04 1.49 1.25 3gh6A1 ILE 69 HG13 -0.01 0.11 -0.36 -0.04 1.21 0.91 3gh6A1 ILE 69 HG23 0.14 -0.01 -0.21 -0.04 0.93 0.82 3gh6A1 ILE 69 HD13 0.06 -0.00 -0.34 -0.04 0.88 0.55 3gh6A1 MET 70 H -0.01 0.46 -0.19 -0.55 8.47 8.18 3gh6A1 MET 70 HA 0.04 0.03 0.31 -0.75 4.52 4.15 3gh6A1 MET 70 HB2 -0.09 0.06 0.11 -0.04 2.15 2.19 3gh6A1 MET 70 HB3 -0.05 -0.04 -0.02 -0.04 2.03 1.88 3gh6A1 MET 70 HG2 0.02 0.03 -0.12 -0.04 2.63 2.52 3gh6A1 MET 70 HG3 -0.00 0.21 -0.02 -0.04 2.56 2.71 3gh6A1 MET 70 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.01 3gh6A1 VAL 71 H -0.14 0.42 -0.21 -0.55 8.24 7.76 3gh6A1 VAL 71 HA -0.38 -0.00 0.42 -0.75 4.13 3.42 3gh6A1 VAL 71 HB -0.22 0.10 0.15 -0.04 2.12 2.11 3gh6A1 VAL 71 HG13 -0.32 0.00 -0.11 -0.04 0.97 0.50 3gh6A1 VAL 71 HG23 -0.89 -0.00 0.03 -0.04 0.95 0.05 3gh6A1 TYR 72 H 0.11 0.57 -0.17 -0.55 8.29 8.24 3gh6A1 TYR 72 HA -0.01 0.00 0.38 -0.75 4.56 4.18 3gh6A1 TYR 72 HB2 0.06 0.02 0.06 -0.04 3.06 3.16 3gh6A1 TYR 72 HB3 0.07 0.10 0.13 -0.04 2.98 3.25 3gh6A1 TYR 72 HD2 0.12 0.00 -0.09 -0.04 7.15 7.13 3gh6A1 TYR 72 HE2 0.10 0.00 -0.09 -0.04 6.85 6.82 3gh6A1 LEU 73 H 0.17 0.64 -0.17 -0.55 8.37 8.45 3gh6A1 LEU 73 HA 0.12 0.02 0.37 -0.75 4.35 4.11 3gh6A1 LEU 73 HB2 0.09 0.09 0.07 -0.04 1.64 1.85 3gh6A1 LEU 73 HB3 0.09 -0.02 -0.11 -0.04 1.64 1.56 3gh6A1 LEU 73 HG 0.29 0.14 -0.02 -0.04 1.64 2.01 3gh6A1 LEU 73 HD13 0.20 -0.04 -0.13 -0.04 0.93 0.92 3gh6A1 LEU 73 HD23 0.25 -0.01 -0.10 -0.04 0.89 0.99 3gh6A1 VAL 74 H -0.01 0.45 -0.16 -0.55 8.24 7.98 3gh6A1 VAL 74 HA 0.02 0.01 0.43 -0.75 4.13 3.85 3gh6A1 VAL 74 HB -0.01 0.10 0.12 -0.04 2.12 2.29 3gh6A1 VAL 74 HG13 0.10 -0.02 -0.11 -0.04 0.97 0.90 3gh6A1 VAL 74 HG23 0.03 0.02 -0.03 -0.04 0.95 0.93 3gh6A1 GLU 75 H -0.06 0.60 -0.09 -0.55 8.60 8.50 3gh6A1 GLU 75 HA -0.01 0.03 0.38 -0.75 4.29 3.93 3gh6A1 GLU 75 HB2 -0.07 0.04 0.11 -0.04 2.09 2.13 3gh6A1 GLU 75 HB3 -0.05 -0.04 -0.01 -0.04 1.99 1.85 3gh6A1 GLU 75 HG2 0.11 -0.03 0.00 -0.04 2.34 2.38 3gh6A1 GLU 75 HG3 0.06 0.06 0.05 -0.04 2.34 2.47 3gh6A1 LYS 76 H -0.31 0.58 -0.10 -0.55 8.42 8.04 3gh6A1 LYS 76 HA -0.36 0.10 0.65 -0.75 4.32 3.96 3gh6A1 LYS 76 HB2 -0.76 -0.07 0.05 -0.04 1.87 1.05 3gh6A1 LYS 76 HB3 -0.91 0.03 0.08 -0.04 1.79 0.94 3gh6A1 LYS 76 HG2 -1.85 0.00 -0.16 -0.04 1.46 -0.59 3gh6A1 LYS 76 HG3 -0.60 -0.00 0.05 -0.04 1.46 0.86 3gh6A1 LYS 76 HD2 -0.32 -0.03 -0.02 -0.04 1.69 1.28 3gh6A1 LYS 76 HD3 -0.34 -0.03 -0.06 -0.04 1.68 1.21 3gh6A1 LYS 76 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.92 3gh6A1 LYS 76 HE3 -0.26 0.01 -0.02 -0.04 2.99 2.68 3gh6A1 TYR 77 H -0.11 0.52 0.03 -0.55 8.29 8.18 3gh6A1 TYR 77 HA -0.07 0.18 0.72 -0.75 4.56 4.63 3gh6A1 TYR 77 HB2 -0.08 0.05 0.05 -0.04 3.06 3.04 3gh6A1 TYR 77 HB3 -0.07 -0.02 0.05 -0.04 2.98 2.90 3gh6A1 TYR 77 HD2 -0.09 0.01 -0.02 -0.04 7.15 7.02 3gh6A1 TYR 77 HE2 0.03 -0.03 -0.07 -0.04 6.85 6.74 3gh6A1 GLY 78 H -0.01 0.28 -0.07 -0.55 8.43 8.08 3gh6A1 GLY 78 HA2 0.03 -0.06 0.47 -0.51 4.01 3.93 3gh6A1 GLY 78 HA3 0.01 0.14 0.44 -0.51 4.01 4.09 3gh6A1 LYS 79 H 0.01 0.11 0.27 -0.55 8.42 8.26 3gh6A1 LYS 79 HA -0.00 0.15 0.63 -0.75 4.32 4.34 3gh6A1 LYS 79 HB2 0.00 -0.06 0.15 -0.04 1.87 1.92 3gh6A1 LYS 79 HB3 -0.00 -0.06 0.10 -0.04 1.79 1.78 3gh6A1 LYS 79 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 3gh6A1 LYS 79 HG3 0.01 0.16 0.10 -0.04 1.46 1.69 3gh6A1 LYS 79 HD2 -0.00 0.03 0.07 -0.04 1.69 1.74 3gh6A1 LYS 79 HD3 -0.00 -0.08 0.05 -0.04 1.68 1.60 3gh6A1 LYS 79 HE2 -0.00 -0.07 0.04 -0.04 2.99 2.92 3gh6A1 LYS 79 HE3 -0.00 0.13 0.06 -0.04 2.99 3.14 3gh6A1 ASP 80 H 0.01 0.11 0.02 -0.55 8.40 7.99 3gh6A1 ASP 80 HA -0.00 0.21 0.42 -0.75 4.63 4.51 3gh6A1 ASP 80 HB2 0.00 -0.14 0.16 -0.04 2.71 2.69 3gh6A1 ASP 80 HB3 -0.00 0.16 0.02 -0.04 2.70 2.84 3gh6A1 ASP 81 H 0.01 0.15 0.05 -0.55 8.40 8.06 3gh6A1 ASP 81 HA 0.05 0.29 0.71 -0.75 4.63 4.92 3gh6A1 ASP 81 HB2 0.03 0.22 0.03 -0.04 2.71 2.95 3gh6A1 ASP 81 HB3 0.01 0.12 -0.03 -0.04 2.70 2.76 3gh6A1 LYS 82 H 0.02 0.14 -0.31 -0.55 8.42 7.72 3gh6A1 LYS 82 HA 0.01 0.03 0.24 -0.75 4.32 3.85 3gh6A1 LYS 82 HB2 0.02 0.02 0.04 -0.04 1.87 1.91 3gh6A1 LYS 82 HB3 0.02 0.09 -0.02 -0.04 1.79 1.83 3gh6A1 LYS 82 HG2 0.00 0.00 0.03 -0.04 1.46 1.45 3gh6A1 LYS 82 HG3 0.00 -0.08 0.03 -0.04 1.46 1.37 3gh6A1 LYS 82 HD2 -0.00 0.04 -0.00 -0.04 1.69 1.69 3gh6A1 LYS 82 HD3 -0.01 0.02 0.00 -0.04 1.68 1.66 3gh6A1 LYS 82 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 3gh6A1 LYS 82 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.92 3gh6A1 LEU 83 H 0.07 0.11 -0.33 -0.55 8.37 7.68 3gh6A1 LEU 83 HA 0.10 0.18 0.50 -0.75 4.35 4.37 3gh6A1 LEU 83 HB2 0.10 0.08 -0.04 -0.04 1.64 1.74 3gh6A1 LEU 83 HB3 0.11 -0.15 0.01 -0.04 1.64 1.57 3gh6A1 LEU 83 HG 0.09 -0.02 -0.08 -0.04 1.64 1.59 3gh6A1 LEU 83 HD13 0.09 0.02 -0.09 -0.04 0.93 0.92 3gh6A1 LEU 83 HD23 0.25 0.04 -0.23 -0.04 0.89 0.91 3gh6A1 PHE 84 H 0.13 0.32 -0.57 -0.55 8.34 7.67 3gh6A1 PHE 84 HA -0.01 0.05 0.58 -0.75 4.62 4.49 3gh6A1 PHE 84 HB2 -0.00 -0.07 -0.26 -0.04 3.15 2.78 3gh6A1 PHE 84 HB3 -0.01 0.03 0.08 -0.04 3.06 3.12 3gh6A1 PHE 84 HD2 -0.02 0.00 0.06 -0.04 7.28 7.28 3gh6A1 PHE 84 HE2 -0.02 -0.02 -0.02 -0.04 7.38 7.28 3gh6A1 PHE 84 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.23 3gh6A1 PRO 85 HA -0.05 0.07 0.36 -0.51 4.44 4.31 3gh6A1 PRO 85 HB2 -0.11 -0.11 -0.00 -0.04 2.28 2.02 3gh6A1 PRO 85 HB3 -0.05 -0.02 0.09 -0.04 2.02 1.99 3gh6A1 PRO 85 HG2 -0.05 -0.04 0.03 -0.04 2.03 1.92 3gh6A1 PRO 85 HG3 -0.03 0.16 0.04 -0.04 2.03 2.17 3gh6A1 PRO 85 HD2 -0.15 0.03 -0.01 -0.04 3.68 3.50 3gh6A1 PRO 85 HD3 -0.01 0.19 -0.22 -0.04 3.65 3.57 3gh6A1 LYS 86 H -0.06 0.10 0.17 -0.55 8.42 8.07 3gh6A1 LYS 86 HA -0.11 0.19 0.41 -0.75 4.32 4.06 3gh6A1 LYS 86 HB2 -0.04 -0.06 0.12 -0.04 1.87 1.85 3gh6A1 LYS 86 HB3 -0.04 0.01 0.08 -0.04 1.79 1.79 3gh6A1 LYS 86 HG2 -0.02 0.09 0.03 -0.04 1.46 1.51 3gh6A1 LYS 86 HG3 -0.02 -0.03 0.08 -0.04 1.46 1.44 3gh6A1 LYS 86 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.63 3gh6A1 LYS 86 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.63 3gh6A1 LYS 86 HE2 -0.01 0.03 0.00 -0.04 2.99 2.98 3gh6A1 LYS 86 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 3gh6A1 ASP 87 H -0.08 0.00 -0.24 -0.55 8.40 7.53 3gh6A1 ASP 87 HA -0.06 0.04 0.39 -0.75 4.63 4.25 3gh6A1 ASP 87 HB2 -0.05 0.08 0.10 -0.04 2.71 2.80 3gh6A1 ASP 87 HB3 -0.08 -0.01 0.07 -0.04 2.70 2.64 3gh6A1 VAL 88 H -0.05 0.14 0.23 -0.55 8.24 8.01 3gh6A1 VAL 88 HA -0.08 0.19 0.36 -0.75 4.13 3.84 3gh6A1 VAL 88 HB -0.04 -0.05 0.16 -0.04 2.12 2.15 3gh6A1 VAL 88 HG13 -0.03 0.01 -0.05 -0.04 0.97 0.86 3gh6A1 VAL 88 HG23 -0.03 0.03 0.11 -0.04 0.95 1.01 3gh6A1 GLN 89 H -0.05 0.07 -0.07 -0.55 8.47 7.87 3gh6A1 GLN 89 HA -0.04 0.14 0.53 -0.75 4.36 4.23 3gh6A1 GLN 89 HB2 -0.04 -0.02 0.06 -0.04 2.15 2.11 3gh6A1 GLN 89 HB3 -0.04 0.06 0.02 -0.04 2.02 2.02 3gh6A1 GLN 89 HG2 -0.03 0.04 -0.00 -0.04 2.40 2.37 3gh6A1 GLN 89 HG3 -0.03 -0.05 0.04 -0.04 2.39 2.31 3gh6A1 GLN 89 HE21 -0.02 0.04 0.00 -0.04 6.97 6.95 3gh6A1 GLN 89 HE22 -0.02 0.00 -0.00 -0.04 7.69 7.63 3gh6A1 LYS 90 H -0.07 0.04 -0.26 -0.55 8.42 7.58 3gh6A1 LYS 90 HA -0.06 0.07 0.47 -0.75 4.32 4.04 3gh6A1 LYS 90 HB2 -0.10 0.08 0.06 -0.04 1.87 1.87 3gh6A1 LYS 90 HB3 -0.09 0.07 0.02 -0.04 1.79 1.75 3gh6A1 LYS 90 HG2 -0.04 0.01 0.05 -0.04 1.46 1.45 3gh6A1 LYS 90 HG3 -0.05 -0.09 0.02 -0.04 1.46 1.31 3gh6A1 LYS 90 HD2 -0.05 -0.06 0.03 -0.04 1.69 1.57 3gh6A1 LYS 90 HD3 -0.04 0.06 0.03 -0.04 1.68 1.70 3gh6A1 LYS 90 HE2 -0.02 -0.01 0.03 -0.04 2.99 2.95 3gh6A1 LYS 90 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 3gh6A1 GLN 91 H -0.18 0.64 -0.15 -0.55 8.47 8.23 3gh6A1 GLN 91 HA -0.44 0.01 0.44 -0.75 4.36 3.62 3gh6A1 GLN 91 HB2 -0.23 0.08 0.06 -0.04 2.15 2.02 3gh6A1 GLN 91 HB3 -0.30 -0.08 -0.05 -0.04 2.02 1.55 3gh6A1 GLN 91 HG2 -1.61 -0.17 -0.06 -0.04 2.40 0.52 3gh6A1 GLN 91 HG3 -0.49 0.42 -0.03 -0.04 2.39 2.24 3gh6A1 GLN 91 HE21 -0.09 -0.10 -0.08 -0.04 6.97 6.65 3gh6A1 GLN 91 HE22 -0.36 0.30 -0.44 -0.04 7.69 7.15 3gh6A1 ALA 92 H -0.08 0.40 -0.28 -0.55 8.40 7.89 3gh6A1 ALA 92 HA 0.02 0.01 0.36 -0.75 4.34 3.97 3gh6A1 ALA 92 HB3 -0.02 0.03 0.12 -0.04 1.41 1.50 3gh6A1 LEU 93 H -0.05 0.50 -0.15 -0.55 8.37 8.13 3gh6A1 LEU 93 HA -0.06 0.02 0.49 -0.75 4.35 4.05 3gh6A1 LEU 93 HB2 -0.06 0.00 0.11 -0.04 1.64 1.65 3gh6A1 LEU 93 HB3 -0.05 0.14 0.15 -0.04 1.64 1.85 3gh6A1 LEU 93 HG -0.06 -0.03 -0.21 -0.04 1.64 1.31 3gh6A1 LEU 93 HD13 -0.15 -0.00 0.06 -0.04 0.93 0.80 3gh6A1 LEU 93 HD23 -0.04 0.02 -0.19 -0.04 0.89 0.63 3gh6A1 ILE 94 H -0.03 0.54 -0.10 -0.55 8.25 8.11 3gh6A1 ILE 94 HA 0.00 -0.04 0.46 -0.75 4.18 3.85 3gh6A1 ILE 94 HB 0.10 0.16 0.21 -0.04 1.89 2.32 3gh6A1 ILE 94 HG12 0.04 -0.23 0.12 -0.04 1.49 1.38 3gh6A1 ILE 94 HG13 -0.01 0.16 0.16 -0.04 1.21 1.49 3gh6A1 ILE 94 HG23 0.19 -0.05 -0.04 -0.04 0.93 0.99 3gh6A1 ILE 94 HD13 0.02 0.03 0.02 -0.04 0.88 0.90 3gh6A1 ASN 95 H 0.08 0.73 -0.10 -0.55 8.53 8.70 3gh6A1 ASN 95 HA 0.02 -0.05 0.39 -0.75 4.76 4.37 3gh6A1 ASN 95 HB2 0.12 0.12 0.18 -0.04 2.88 3.26 3gh6A1 ASN 95 HB3 0.22 -0.06 0.00 -0.04 2.79 2.91 3gh6A1 ASN 95 HD21 0.23 -0.01 -0.06 -0.04 7.03 7.15 3gh6A1 ASN 95 HD22 0.12 -0.02 -0.07 -0.04 7.74 7.73 3gh6A1 GLN 96 H 0.05 0.65 -0.11 -0.55 8.47 8.52 3gh6A1 GLN 96 HA 0.20 -0.01 0.46 -0.75 4.36 4.26 3gh6A1 GLN 96 HB2 0.01 0.02 0.14 -0.04 2.15 2.28 3gh6A1 GLN 96 HB3 -0.05 0.13 0.21 -0.04 2.02 2.27 3gh6A1 GLN 96 HG2 0.04 -0.08 0.05 -0.04 2.40 2.37 3gh6A1 GLN 96 HG3 -0.06 0.00 0.02 -0.04 2.39 2.31 3gh6A1 GLN 96 HE21 -0.44 0.02 -0.11 -0.04 6.97 6.40 3gh6A1 GLN 96 HE22 0.07 -0.08 -0.10 -0.04 7.69 7.53 3gh6A1 ARG 97 H -0.01 0.58 -0.11 -0.55 8.46 8.36 3gh6A1 ARG 97 HA 0.14 0.01 0.43 -0.75 4.34 4.15 3gh6A1 ARG 97 HB2 -0.06 0.07 0.15 -0.04 1.90 2.02 3gh6A1 ARG 97 HB3 0.05 -0.09 0.03 -0.04 1.80 1.75 3gh6A1 ARG 97 HG2 -0.10 0.27 0.13 -0.04 1.67 1.93 3gh6A1 ARG 97 HG3 -0.01 -0.02 -0.04 -0.04 1.67 1.56 3gh6A1 ARG 97 HD2 0.00 -0.09 0.04 -0.04 3.22 3.13 3gh6A1 ARG 97 HD3 -0.46 -0.07 -0.01 -0.04 3.22 2.64 3gh6A1 LEU 98 H -0.06 0.62 -0.13 -0.55 8.37 8.26 3gh6A1 LEU 98 HA -0.21 -0.03 0.56 -0.75 4.35 3.91 3gh6A1 LEU 98 HB2 -0.24 0.17 0.17 -0.04 1.64 1.70 3gh6A1 LEU 98 HB3 -0.25 -0.11 0.02 -0.04 1.64 1.26 3gh6A1 LEU 98 HG -0.11 0.18 -0.00 -0.04 1.64 1.66 3gh6A1 LEU 98 HD13 -0.15 -0.01 -0.08 -0.04 0.93 0.66 3gh6A1 LEU 98 HD23 -0.19 -0.04 -0.08 -0.04 0.89 0.54 3gh6A1 TYR 99 H 0.02 0.68 -0.03 -0.55 8.29 8.41 3gh6A1 TYR 99 HA 0.03 -0.02 0.54 -0.75 4.56 4.35 3gh6A1 TYR 99 HB2 0.05 0.15 0.17 -0.04 3.06 3.40 3gh6A1 TYR 99 HB3 0.04 -0.04 0.04 -0.04 2.98 2.97 3gh6A1 TYR 99 HD2 0.02 0.03 -0.03 -0.04 7.15 7.12 3gh6A1 TYR 99 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.77 3gh6A1 PHE 100 H 0.32 0.60 -0.14 -0.55 8.34 8.57 3gh6A1 PHE 100 HA 0.14 0.02 0.47 -0.75 4.62 4.50 3gh6A1 PHE 100 HB2 0.17 0.08 0.10 -0.04 3.15 3.46 3gh6A1 PHE 100 HB3 0.27 0.14 0.21 -0.04 3.06 3.63 3gh6A1 PHE 100 HD2 0.34 0.04 -0.08 -0.04 7.28 7.53 3gh6A1 PHE 100 HE2 -0.10 0.01 -0.02 -0.04 7.38 7.23 3gh6A1 PHE 100 HZ -0.11 0.18 0.09 -0.04 7.32 7.44 3gh6A1 ASP 101 H 0.24 0.68 -0.08 -0.55 8.40 8.70 3gh6A1 ASP 101 HA 0.29 -0.07 0.47 -0.75 4.63 4.57 3gh6A1 ASP 101 HB2 -0.29 0.07 0.13 -0.04 2.71 2.57 3gh6A1 ASP 101 HB3 -0.09 0.16 0.20 -0.04 2.70 2.93 3gh6A1 MET 102 H 0.04 0.52 -0.18 -0.55 8.47 8.31 3gh6A1 MET 102 HA 0.08 -0.00 0.48 -0.75 4.52 4.32 3gh6A1 MET 102 HB2 0.00 -0.00 0.14 -0.04 2.15 2.25 3gh6A1 MET 102 HB3 0.09 0.10 0.16 -0.04 2.03 2.33 3gh6A1 MET 102 HG2 0.08 0.05 -0.13 -0.04 2.63 2.59 3gh6A1 MET 102 HG3 0.06 -0.06 0.06 -0.04 2.56 2.57 3gh6A1 MET 102 HE3 0.11 0.02 -0.02 -0.04 2.10 2.17 3gh6A1 GLY 103 H 0.06 0.71 0.03 -0.55 8.43 8.68 3gh6A1 GLY 103 HA2 0.04 0.06 0.26 -0.51 4.01 3.86 3gh6A1 GLY 103 HA3 0.04 0.05 0.30 -0.51 4.01 3.90 3gh6A1 THR 104 H -0.17 0.39 -0.11 -0.55 8.28 7.85 3gh6A1 THR 104 HA -0.11 0.21 0.99 -0.75 4.39 4.72 3gh6A1 THR 104 HB -1.18 0.04 0.19 -0.04 4.32 3.33 3gh6A1 THR 104 HG23 -0.10 -0.01 -0.04 -0.04 1.22 1.03 3gh6A1 LEU 105 H -0.43 0.50 0.19 -0.55 8.37 8.09 3gh6A1 LEU 105 HA -0.16 0.09 0.37 -0.75 4.35 3.90 3gh6A1 LEU 105 HB2 -0.24 0.02 0.05 -0.04 1.64 1.43 3gh6A1 LEU 105 HB3 0.09 -0.01 0.22 -0.04 1.64 1.90 3gh6A1 LEU 105 HG 0.14 -0.00 -0.19 -0.04 1.64 1.54 3gh6A1 LEU 105 HD13 -0.71 0.02 -0.09 -0.04 0.93 0.10 3gh6A1 LEU 105 HD23 -0.05 -0.00 -0.02 -0.04 0.89 0.77 3gh6A1 TYR 106 H 0.16 0.78 0.27 -0.55 8.29 8.95 3gh6A1 TYR 106 HA 0.11 0.04 0.59 -0.75 4.56 4.55 3gh6A1 TYR 106 HB2 0.03 -0.03 0.14 -0.04 3.06 3.15 3gh6A1 TYR 106 HB3 0.01 0.11 0.14 -0.04 2.98 3.19 3gh6A1 TYR 106 HD2 -0.08 0.04 -0.01 -0.04 7.15 7.06 3gh6A1 TYR 106 HE2 -0.33 0.05 0.04 -0.04 6.85 6.57 3gh6A1 LYS 107 H 0.06 0.24 -0.41 -0.55 8.42 7.75 3gh6A1 LYS 107 HA -0.03 -0.01 0.42 -0.75 4.32 3.95 3gh6A1 LYS 107 HB2 0.03 0.15 0.06 -0.04 1.87 2.06 3gh6A1 LYS 107 HB3 -0.02 0.08 -0.31 -0.04 1.79 1.51 3gh6A1 LYS 107 HG2 -0.01 -0.04 -0.20 -0.04 1.46 1.17 3gh6A1 LYS 107 HG3 0.00 -0.08 0.04 -0.04 1.46 1.38 3gh6A1 LYS 107 HD2 0.02 -0.06 0.04 -0.04 1.69 1.65 3gh6A1 LYS 107 HD3 0.00 0.37 0.08 -0.04 1.68 2.09 3gh6A1 LYS 107 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 3gh6A1 LYS 107 HE3 0.01 -0.05 -0.00 -0.04 2.99 2.91 3gh6A1 SER 108 H 0.00 0.42 -0.41 -0.55 8.46 7.93 3gh6A1 SER 108 HA -0.01 0.01 0.32 -0.75 4.49 4.05 3gh6A1 SER 108 HB2 -0.02 -0.11 -0.16 -0.04 3.95 3.62 3gh6A1 SER 108 HB3 -0.02 0.16 0.04 -0.04 3.93 4.07 3gh6A1 PHE 109 H 0.07 0.33 -0.23 -0.55 8.34 7.95 3gh6A1 PHE 109 HA -0.06 0.03 0.47 -0.75 4.62 4.31 3gh6A1 PHE 109 HB2 -0.95 -0.00 0.15 -0.04 3.15 2.31 3gh6A1 PHE 109 HB3 -1.09 0.12 0.24 -0.04 3.06 2.29 3gh6A1 PHE 109 HD2 -1.29 -0.01 -0.16 -0.04 7.28 5.78 3gh6A1 PHE 109 HE2 0.04 0.05 -0.17 -0.04 7.38 7.26 3gh6A1 PHE 109 HZ 0.25 0.08 -0.07 -0.04 7.32 7.54 3gh6A1 SER 110 H -0.40 0.57 0.02 -0.55 8.46 8.11 3gh6A1 SER 110 HA -0.83 -0.03 0.37 -0.75 4.49 3.25 3gh6A1 SER 110 HB2 -1.20 -0.03 0.09 -0.04 3.95 2.77 3gh6A1 SER 110 HB3 -0.71 -0.02 0.13 -0.04 3.93 3.28 3gh6A1 GLU 111 H -0.14 0.59 -0.16 -0.55 8.60 8.34 3gh6A1 GLU 111 HA -0.04 0.03 0.32 -0.75 4.29 3.84 3gh6A1 GLU 111 HB2 -0.02 0.08 0.09 -0.04 2.09 2.20 3gh6A1 GLU 111 HB3 -0.00 -0.07 0.06 -0.04 1.99 1.93 3gh6A1 GLU 111 HG2 -0.02 -0.05 0.00 -0.04 2.34 2.23 3gh6A1 GLU 111 HG3 -0.05 0.15 0.10 -0.04 2.34 2.50 3gh6A1 TYR 112 H -0.05 0.39 -0.29 -0.55 8.29 7.80 3gh6A1 TYR 112 HA -0.13 0.03 0.77 -0.75 4.56 4.47 3gh6A1 TYR 112 HB2 -0.19 0.01 -0.03 -0.04 3.06 2.82 3gh6A1 TYR 112 HB3 -0.48 0.11 0.15 -0.04 2.98 2.73 3gh6A1 TYR 112 HD2 -1.03 -0.02 -0.05 -0.04 7.15 6.01 3gh6A1 TYR 112 HE2 -0.07 0.02 -0.05 -0.04 6.85 6.71 3gh6A1 TYR 113 H -0.17 0.59 0.09 -0.55 8.29 8.26 3gh6A1 TYR 113 HA -0.26 0.12 0.58 -0.75 4.56 4.24 3gh6A1 TYR 113 HB2 -0.52 0.07 0.11 -0.04 3.06 2.67 3gh6A1 TYR 113 HB3 -0.07 -0.03 -0.00 -0.04 2.98 2.84 3gh6A1 TYR 113 HD2 -0.69 0.06 0.07 -0.04 7.15 6.55 3gh6A1 TYR 113 HE2 0.16 0.01 -0.01 -0.04 6.85 6.97 3gh6A1 TYR 114 H 0.15 0.54 0.14 -0.55 8.29 8.57 3gh6A1 TYR 114 HA -0.15 -0.02 0.36 -0.75 4.56 4.00 3gh6A1 TYR 114 HB2 0.11 0.28 0.18 -0.04 3.06 3.59 3gh6A1 TYR 114 HB3 0.27 -0.06 0.02 -0.04 2.98 3.18 3gh6A1 TYR 114 HD2 0.19 -0.02 -0.01 -0.04 7.15 7.27 3gh6A1 TYR 114 HE2 0.46 -0.01 -0.00 -0.04 6.85 7.26 3gh6A1 PRO 115 HA 0.05 0.02 0.38 -0.51 4.44 4.38 3gh6A1 PRO 115 HB2 -0.06 0.11 -0.11 -0.04 2.28 2.18 3gh6A1 PRO 115 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 3gh6A1 PRO 115 HG2 -0.03 0.20 0.04 -0.04 2.03 2.20 3gh6A1 PRO 115 HG3 0.04 -0.04 0.03 -0.04 2.03 2.01 3gh6A1 PRO 115 HD2 -0.06 0.15 -0.65 -0.04 3.68 3.08 3gh6A1 PRO 115 HD3 0.08 0.19 0.02 -0.04 3.65 3.91 3gh6A1 GLN 116 H -0.12 0.28 -0.42 -0.55 8.47 7.67 3gh6A1 GLN 116 HA -0.09 0.21 0.62 -0.75 4.36 4.34 3gh6A1 GLN 116 HB2 -0.13 0.08 0.19 -0.04 2.15 2.25 3gh6A1 GLN 116 HB3 -0.09 -0.02 0.02 -0.04 2.02 1.89 3gh6A1 GLN 116 HG2 -0.16 0.20 -0.16 -0.04 2.40 2.24 3gh6A1 GLN 116 HG3 -0.30 0.06 -0.01 -0.04 2.39 2.10 3gh6A1 GLN 116 HE21 -1.13 -0.11 -0.01 -0.04 6.97 5.68 3gh6A1 GLN 116 HE22 -1.15 0.54 0.08 -0.04 7.69 7.11 3gh6A1 ILE 117 H -0.28 0.56 0.11 -0.55 8.25 8.10 3gh6A1 ILE 117 HA -0.34 0.16 0.43 -0.75 4.18 3.69 3gh6A1 ILE 117 HB -0.86 0.05 0.07 -0.04 1.89 1.11 3gh6A1 ILE 117 HG12 -0.62 0.18 -0.01 -0.04 1.49 1.00 3gh6A1 ILE 117 HG13 -2.25 -0.02 -0.04 -0.04 1.21 -1.14 3gh6A1 ILE 117 HG23 -0.83 0.01 -0.03 -0.04 0.93 0.04 3gh6A1 ILE 117 HD13 -0.75 -0.04 -0.08 -0.04 0.88 -0.03 3gh6A1 PHE 118 H -0.24 0.50 -0.05 -0.55 8.34 8.00 3gh6A1 PHE 118 HA -0.17 0.20 0.84 -0.75 4.62 4.73 3gh6A1 PHE 118 HB2 -0.12 0.08 0.05 -0.04 3.15 3.13 3gh6A1 PHE 118 HB3 -0.15 -0.05 0.05 -0.04 3.06 2.87 3gh6A1 PHE 118 HD2 -0.32 0.04 0.00 -0.04 7.28 6.96 3gh6A1 PHE 118 HE2 -1.40 -0.04 -0.01 -0.04 7.38 5.90 3gh6A1 PHE 118 HZ -0.89 -0.05 -0.02 -0.04 7.32 6.32 3gh6A1 LEU 119 H 0.01 0.21 -0.09 -0.55 8.37 7.94 3gh6A1 LEU 119 HA 0.02 0.19 0.92 -0.75 4.35 4.73 3gh6A1 LEU 119 HB2 0.02 0.12 0.18 -0.04 1.64 1.91 3gh6A1 LEU 119 HB3 0.01 -0.04 0.18 -0.04 1.64 1.75 3gh6A1 LEU 119 HG 0.08 -0.06 -0.18 -0.04 1.64 1.45 3gh6A1 LEU 119 HD13 0.04 -0.02 -0.01 -0.04 0.93 0.90 3gh6A1 LEU 119 HD23 0.02 0.03 -0.05 -0.04 0.89 0.85 3gh6A1 LYS 120 H -0.05 0.15 -0.23 -0.55 8.42 7.75 3gh6A1 LYS 120 HA -0.05 0.28 0.39 -0.75 4.32 4.19 3gh6A1 LYS 120 HB2 -0.02 0.03 0.00 -0.04 1.87 1.84 3gh6A1 LYS 120 HB3 -0.02 -0.06 0.17 -0.04 1.79 1.84 3gh6A1 LYS 120 HG2 -0.02 -0.04 -0.32 -0.04 1.46 1.04 3gh6A1 LYS 120 HG3 -0.02 -0.07 -0.07 -0.04 1.46 1.26 3gh6A1 LYS 120 HD2 -0.03 -0.07 0.02 -0.04 1.69 1.56 3gh6A1 LYS 120 HD3 -0.06 0.24 0.06 -0.04 1.68 1.88 3gh6A1 LYS 120 HE2 -0.03 -0.00 -0.12 -0.04 2.99 2.80 3gh6A1 LYS 120 HE3 -0.02 -0.12 -0.01 -0.04 2.99 2.80 3gh6A1 LYS 121 H -0.04 0.42 -0.22 -0.55 8.42 8.03 3gh6A1 LYS 121 HA -0.02 0.10 0.65 -0.75 4.32 4.29 3gh6A1 LYS 121 HB2 -0.04 -0.06 -0.15 -0.04 1.87 1.58 3gh6A1 LYS 121 HB3 -0.03 0.01 0.00 -0.04 1.79 1.73 3gh6A1 LYS 121 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.42 3gh6A1 LYS 121 HG3 -0.01 0.12 -0.06 -0.04 1.46 1.47 3gh6A1 LYS 121 HD2 -0.00 -0.06 0.01 -0.04 1.69 1.60 3gh6A1 LYS 121 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.61 3gh6A1 LYS 121 HE2 0.00 -0.01 0.02 -0.04 2.99 2.95 3gh6A1 LYS 121 HE3 0.00 0.04 0.02 -0.04 2.99 3.02 3gh6A1 PRO 122 HA -0.03 0.08 0.49 -0.51 4.44 4.47 3gh6A1 PRO 122 HB2 -0.01 0.06 -0.02 -0.04 2.28 2.27 3gh6A1 PRO 122 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 3gh6A1 PRO 122 HG2 -0.01 -0.02 0.04 -0.04 2.03 2.00 3gh6A1 PRO 122 HG3 -0.01 0.01 0.08 -0.04 2.03 2.07 3gh6A1 PRO 122 HD2 -0.02 0.05 0.20 -0.04 3.68 3.87 3gh6A1 PRO 122 HD3 -0.02 0.18 0.20 -0.04 3.65 3.98 3gh6A1 ALA 123 H -0.04 0.09 0.15 -0.55 8.40 8.06 3gh6A1 ALA 123 HA -0.24 0.10 0.44 -0.75 4.34 3.89 3gh6A1 ALA 123 HB3 0.05 0.00 0.08 -0.04 1.41 1.50 3gh6A1 ASN 124 H -0.02 0.21 0.21 -0.55 8.53 8.39 3gh6A1 ASN 124 HA 0.05 0.17 0.83 -0.75 4.76 5.05 3gh6A1 ASN 124 HB2 0.01 0.22 0.08 -0.04 2.88 3.15 3gh6A1 ASN 124 HB3 0.09 0.01 0.21 -0.04 2.79 3.05 3gh6A1 ASN 124 HD21 0.03 -0.02 0.04 -0.04 7.03 7.04 3gh6A1 ASN 124 HD22 0.02 0.15 0.04 -0.04 7.74 7.91 3gh6A1 GLU 125 H 0.06 0.25 0.19 -0.55 8.60 8.55 3gh6A1 GLU 125 HA 0.08 0.11 0.38 -0.75 4.29 4.10 3gh6A1 GLU 125 HB2 0.02 0.09 0.13 -0.04 2.09 2.29 3gh6A1 GLU 125 HB3 0.03 -0.01 0.14 -0.04 1.99 2.11 3gh6A1 GLU 125 HG2 0.04 -0.04 -0.16 -0.04 2.34 2.14 3gh6A1 GLU 125 HG3 0.00 0.02 0.05 -0.04 2.34 2.37 3gh6A1 GLU 126 H 0.06 0.13 -0.04 -0.55 8.60 8.20 3gh6A1 GLU 126 HA 0.05 0.09 0.45 -0.75 4.29 4.12 3gh6A1 GLU 126 HB2 0.03 0.02 0.10 -0.04 2.09 2.21 3gh6A1 GLU 126 HB3 0.04 0.02 0.07 -0.04 1.99 2.07 3gh6A1 GLU 126 HG2 0.03 0.04 -0.00 -0.04 2.34 2.36 3gh6A1 GLU 126 HG3 0.03 0.03 -0.15 -0.04 2.34 2.21 3gh6A1 ASN 127 H 0.10 0.10 -0.26 -0.55 8.53 7.92 3gh6A1 ASN 127 HA 0.05 0.06 0.43 -0.75 4.76 4.54 3gh6A1 ASN 127 HB2 0.27 0.08 0.12 -0.04 2.88 3.31 3gh6A1 ASN 127 HB3 0.15 0.03 -0.10 -0.04 2.79 2.83 3gh6A1 ASN 127 HD21 0.02 -0.02 0.04 -0.04 7.03 7.04 3gh6A1 ASN 127 HD22 0.03 0.10 0.11 -0.04 7.74 7.94 3gh6A1 TYR 128 H 0.17 0.44 -0.15 -0.55 8.29 8.20 3gh6A1 TYR 128 HA -0.51 0.06 0.53 -0.75 4.56 3.87 3gh6A1 TYR 128 HB2 -0.26 0.08 0.11 -0.04 3.06 2.94 3gh6A1 TYR 128 HB3 -0.09 0.08 0.11 -0.04 2.98 3.03 3gh6A1 TYR 128 HD2 -0.68 0.01 -0.09 -0.04 7.15 6.35 3gh6A1 TYR 128 HE2 0.07 0.02 -0.02 -0.04 6.85 6.88 3gh6A1 LYS 129 H 0.09 0.54 -0.09 -0.55 8.42 8.41 3gh6A1 LYS 129 HA 0.06 -0.01 0.46 -0.75 4.32 4.08 3gh6A1 LYS 129 HB2 0.04 0.16 0.20 -0.04 1.87 2.22 3gh6A1 LYS 129 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 3gh6A1 LYS 129 HG2 0.07 -0.04 0.05 -0.04 1.46 1.50 3gh6A1 LYS 129 HG3 0.08 0.16 0.09 -0.04 1.46 1.74 3gh6A1 LYS 129 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.64 3gh6A1 LYS 129 HD3 0.03 -0.01 0.01 -0.04 1.68 1.66 3gh6A1 LYS 129 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 3gh6A1 LYS 129 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 3gh6A1 LYS 130 H -0.01 0.41 -0.29 -0.55 8.42 7.97 3gh6A1 LYS 130 HA -0.04 -0.00 0.50 -0.75 4.32 4.03 3gh6A1 LYS 130 HB2 -0.02 0.18 0.16 -0.04 1.87 2.15 3gh6A1 LYS 130 HB3 -0.02 -0.03 0.06 -0.04 1.79 1.77 3gh6A1 LYS 130 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 3gh6A1 LYS 130 HG3 0.01 0.10 0.05 -0.04 1.46 1.58 3gh6A1 LYS 130 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.63 3gh6A1 LYS 130 HD3 0.01 0.00 -0.01 -0.04 1.68 1.65 3gh6A1 LYS 130 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.93 3gh6A1 LYS 130 HE3 0.02 -0.02 -0.07 -0.04 2.99 2.88 3gh6A1 ILE 131 H -0.18 0.42 -0.17 -0.55 8.25 7.77 3gh6A1 ILE 131 HA -0.14 0.02 0.51 -0.75 4.18 3.82 3gh6A1 ILE 131 HB -0.63 0.19 0.19 -0.04 1.89 1.60 3gh6A1 ILE 131 HG12 0.04 -0.09 -0.16 -0.04 1.49 1.24 3gh6A1 ILE 131 HG13 -0.21 0.16 0.11 -0.04 1.21 1.23 3gh6A1 ILE 131 HG23 -1.13 -0.03 -0.12 -0.04 0.93 -0.39 3gh6A1 ILE 131 HD13 -0.52 -0.02 0.01 -0.04 0.88 0.31 3gh6A1 GLU 132 H -0.15 0.48 -0.13 -0.55 8.60 8.26 3gh6A1 GLU 132 HA 0.03 -0.02 0.34 -0.75 4.29 3.88 3gh6A1 GLU 132 HB2 0.02 0.14 0.18 -0.04 2.09 2.39 3gh6A1 GLU 132 HB3 0.13 -0.05 0.04 -0.04 1.99 2.06 3gh6A1 GLU 132 HG2 0.22 -0.04 0.01 -0.04 2.34 2.49 3gh6A1 GLU 132 HG3 -0.08 0.18 0.06 -0.04 2.34 2.46 3gh6A1 VAL 133 H -0.09 0.61 -0.11 -0.55 8.24 8.10 3gh6A1 VAL 133 HA -0.28 -0.01 0.44 -0.75 4.13 3.53 3gh6A1 VAL 133 HB -0.10 0.12 0.18 -0.04 2.12 2.28 3gh6A1 VAL 133 HG13 -0.27 -0.02 -0.10 -0.04 0.97 0.54 3gh6A1 VAL 133 HG23 -0.09 0.03 0.04 -0.04 0.95 0.89 3gh6A1 ALA 134 H -0.12 0.56 -0.22 -0.55 8.40 8.07 3gh6A1 ALA 134 HA 0.13 -0.02 0.41 -0.75 4.34 4.10 3gh6A1 ALA 134 HB3 -0.16 0.03 0.06 -0.04 1.41 1.31 3gh6A1 PHE 135 H -0.09 0.67 -0.03 -0.55 8.34 8.33 3gh6A1 PHE 135 HA -0.45 -0.02 0.48 -0.75 4.62 3.88 3gh6A1 PHE 135 HB2 -0.75 0.13 0.13 -0.04 3.15 2.62 3gh6A1 PHE 135 HB3 -1.65 -0.07 -0.02 -0.04 3.06 1.28 3gh6A1 PHE 135 HD2 -0.58 0.10 0.01 -0.04 7.28 6.78 3gh6A1 PHE 135 HE2 -1.75 0.01 -0.05 -0.04 7.38 5.54 3gh6A1 PHE 135 HZ -0.81 0.01 -0.04 -0.04 7.32 6.43 3gh6A1 GLU 136 H -0.26 0.66 -0.17 -0.55 8.60 8.30 3gh6A1 GLU 136 HA -0.03 -0.04 0.46 -0.75 4.29 3.93 3gh6A1 GLU 136 HB2 -0.35 0.18 0.19 -0.04 2.09 2.07 3gh6A1 GLU 136 HB3 -0.15 -0.06 0.02 -0.04 1.99 1.76 3gh6A1 GLU 136 HG2 0.16 -0.08 0.03 -0.04 2.34 2.41 3gh6A1 GLU 136 HG3 0.09 0.22 0.08 -0.04 2.34 2.68 3gh6A1 PHE 137 H -0.32 0.55 -0.11 -0.55 8.34 7.90 3gh6A1 PHE 137 HA -0.41 0.02 0.45 -0.75 4.62 3.94 3gh6A1 PHE 137 HB2 -0.10 0.14 0.19 -0.04 3.15 3.33 3gh6A1 PHE 137 HB3 -0.87 -0.05 0.01 -0.04 3.06 2.10 3gh6A1 PHE 137 HD2 0.01 -0.04 -0.01 -0.04 7.28 7.21 3gh6A1 PHE 137 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.32 3gh6A1 PHE 137 HZ 0.03 -0.02 -0.01 -0.04 7.32 7.28 3gh6A1 LEU 138 H -0.34 0.55 -0.09 -0.55 8.37 7.94 3gh6A1 LEU 138 HA -0.82 0.02 0.40 -0.75 4.35 3.20 3gh6A1 LEU 138 HB2 -0.47 0.01 0.10 -0.04 1.64 1.25 3gh6A1 LEU 138 HB3 -0.54 0.07 0.14 -0.04 1.64 1.28 3gh6A1 LEU 138 HG -0.61 -0.01 -0.19 -0.04 1.64 0.78 3gh6A1 LEU 138 HD13 -1.09 -0.01 0.02 -0.04 0.93 -0.19 3gh6A1 LEU 138 HD23 -0.89 -0.01 -0.03 -0.04 0.89 -0.08 3gh6A1 ASN 139 H -0.26 0.73 -0.14 -0.55 8.53 8.32 3gh6A1 ASN 139 HA -0.06 -0.10 0.39 -0.75 4.76 4.23 3gh6A1 ASN 139 HB2 0.04 0.14 0.16 -0.04 2.88 3.17 3gh6A1 ASN 139 HB3 0.03 0.17 0.14 -0.04 2.79 3.09 3gh6A1 ASN 139 HD21 0.10 -0.09 0.05 -0.04 7.03 7.05 3gh6A1 ASN 139 HD22 0.11 0.13 -0.02 -0.04 7.74 7.92 3gh6A1 THR 140 H -0.17 0.52 -0.22 -0.55 8.28 7.86 3gh6A1 THR 140 HA 0.00 -0.01 0.53 -0.75 4.39 4.16 3gh6A1 THR 140 HB -0.09 0.12 0.21 -0.04 4.32 4.51 3gh6A1 THR 140 HG23 0.08 -0.02 -0.06 -0.04 1.22 1.18 3gh6A1 PHE 141 H -0.29 0.61 0.01 -0.55 8.34 8.11 3gh6A1 PHE 141 HA -0.11 -0.01 0.40 -0.75 4.62 4.14 3gh6A1 PHE 141 HB2 -0.32 0.11 0.15 -0.04 3.15 3.04 3gh6A1 PHE 141 HB3 -0.21 0.01 0.05 -0.04 3.06 2.87 3gh6A1 PHE 141 HD2 -0.38 -0.03 -0.01 -0.04 7.28 6.82 3gh6A1 PHE 141 HE2 -1.11 -0.06 -0.03 -0.04 7.38 6.14 3gh6A1 PHE 141 HZ -0.56 -0.04 -0.04 -0.04 7.32 6.65 3gh6A1 LEU 142 H -0.04 0.31 -0.51 -0.55 8.37 7.58 3gh6A1 LEU 142 HA -0.00 0.16 0.48 -0.75 4.35 4.23 3gh6A1 LEU 142 HB2 -0.06 -0.02 -0.05 -0.04 1.64 1.47 3gh6A1 LEU 142 HB3 0.02 -0.01 0.01 -0.04 1.64 1.63 3gh6A1 LEU 142 HG -0.27 0.00 -0.15 -0.04 1.64 1.18 3gh6A1 LEU 142 HD13 -0.42 -0.02 -0.21 -0.04 0.93 0.24 3gh6A1 LEU 142 HD23 -0.20 0.02 -0.31 -0.04 0.89 0.37 3gh6A1 GLU 143 H 0.03 0.43 -0.41 -0.55 8.60 8.10 3gh6A1 GLU 143 HA 0.03 -0.10 0.48 -0.75 4.29 3.95 3gh6A1 GLU 143 HB2 0.03 -0.00 0.18 -0.04 2.09 2.25 3gh6A1 GLU 143 HB3 0.03 0.13 0.18 -0.04 1.99 2.29 3gh6A1 GLU 143 HG2 0.02 -0.03 0.01 -0.04 2.34 2.30 3gh6A1 GLU 143 HG3 0.02 0.01 -0.19 -0.04 2.34 2.13 3gh6A1 GLY 144 H 0.03 0.08 0.22 -0.55 8.43 8.21 3gh6A1 GLY 144 HA2 0.02 -0.05 0.31 -0.51 4.01 3.79 3gh6A1 GLY 144 HA3 0.02 0.03 0.38 -0.51 4.01 3.93 3gh6A1 GLN 145 H 0.03 0.58 -0.36 -0.55 8.47 8.17 3gh6A1 GLN 145 HA 0.02 0.06 0.93 -0.75 4.36 4.61 3gh6A1 GLN 145 HB2 0.03 0.03 -0.05 -0.04 2.15 2.13 3gh6A1 GLN 145 HB3 0.05 0.06 -0.03 -0.04 2.02 2.06 3gh6A1 GLN 145 HG2 0.02 0.15 -0.43 -0.04 2.40 2.10 3gh6A1 GLN 145 HG3 0.02 0.08 -0.07 -0.04 2.39 2.38 3gh6A1 GLN 145 HE21 0.02 -0.11 -0.03 -0.04 6.97 6.81 3gh6A1 GLN 145 HE22 0.02 0.07 -0.11 -0.04 7.69 7.63 3gh6A1 THR 146 H -0.04 0.12 0.10 -0.55 8.28 7.91 3gh6A1 THR 146 HA -0.09 0.09 0.48 -0.75 4.39 4.11 3gh6A1 THR 146 HB -0.50 -0.01 0.07 -0.04 4.32 3.84 3gh6A1 THR 146 HG23 -0.67 -0.01 -0.09 -0.04 1.22 0.41 3gh6A1 TYR 147 H 0.04 0.11 -0.08 -0.55 8.29 7.81 3gh6A1 TYR 147 HA 0.41 0.19 0.76 -0.75 4.56 5.17 3gh6A1 TYR 147 HB2 0.12 0.26 -0.24 -0.04 3.06 3.16 3gh6A1 TYR 147 HB3 0.16 -0.20 -0.07 -0.04 2.98 2.84 3gh6A1 TYR 147 HD2 0.19 0.06 -0.29 -0.04 7.15 7.06 3gh6A1 TYR 147 HE2 0.15 0.11 -0.03 -0.04 6.85 7.04 3gh6A1 SER 148 H 0.34 0.03 0.05 -0.55 8.46 8.33 3gh6A1 SER 148 HA -0.04 0.29 0.31 -0.75 4.49 4.30 3gh6A1 SER 148 HB2 0.00 0.04 0.01 -0.04 3.95 3.95 3gh6A1 SER 148 HB3 -0.42 0.05 -0.04 -0.04 3.93 3.48 3gh6A1 ALA 149 H 0.13 0.08 -0.27 -0.55 8.40 7.78 3gh6A1 ALA 149 HA -0.01 0.24 0.70 -0.75 4.34 4.51 3gh6A1 ALA 149 HB3 0.01 -0.02 -0.08 -0.04 1.41 1.28 3gh6A1 GLY 150 H 0.06 0.30 -0.10 -0.55 8.43 8.15 3gh6A1 GLY 150 HA2 0.03 0.06 0.27 -0.51 4.01 3.86 3gh6A1 GLY 150 HA3 0.03 0.18 0.87 -0.51 4.01 4.58 3gh6A1 GLY 151 H 0.06 0.14 0.13 -0.55 8.43 8.21 3gh6A1 GLY 151 HA2 0.17 0.09 0.41 -0.51 4.01 4.17 3gh6A1 GLY 151 HA3 0.09 0.03 0.34 -0.51 4.01 3.96 3gh6A1 ASP 152 H 0.05 0.10 -0.36 -0.55 8.40 7.64 3gh6A1 ASP 152 HA -0.20 0.18 0.86 -0.75 4.63 4.71 3gh6A1 ASP 152 HB2 -0.03 0.01 -0.04 -0.04 2.71 2.61 3gh6A1 ASP 152 HB3 -0.08 0.10 0.02 -0.04 2.70 2.71 3gh6A1 TYR 153 H -0.76 0.15 0.08 -0.55 8.29 7.21 3gh6A1 TYR 153 HA -0.33 -0.08 0.51 -0.75 4.56 3.91 3gh6A1 TYR 153 HB2 -0.53 0.04 0.11 -0.04 3.06 2.64 3gh6A1 TYR 153 HB3 -0.23 0.02 0.08 -0.04 2.98 2.81 3gh6A1 TYR 153 HD2 0.06 -0.01 -0.20 -0.04 7.15 6.95 3gh6A1 TYR 153 HE2 0.05 0.03 -0.11 -0.04 6.85 6.78 3gh6A1 SER 154 H -0.30 0.00 0.23 -0.55 8.46 7.85 3gh6A1 SER 154 HA 0.06 0.26 0.88 -0.75 4.49 4.94 3gh6A1 SER 154 HB2 0.05 0.20 0.21 -0.04 3.95 4.37 3gh6A1 SER 154 HB3 0.00 0.21 -0.20 -0.04 3.93 3.90 3gh6A1 LEU 155 H 0.08 0.79 0.32 -0.55 8.37 9.00 3gh6A1 LEU 155 HA 0.01 0.05 0.45 -0.75 4.35 4.12 3gh6A1 LEU 155 HB2 0.04 0.06 0.12 -0.04 1.64 1.82 3gh6A1 LEU 155 HB3 -0.06 -0.05 -0.00 -0.04 1.64 1.49 3gh6A1 LEU 155 HG 0.07 0.13 -0.06 -0.04 1.64 1.74 3gh6A1 LEU 155 HD13 -0.26 0.01 -0.17 -0.04 0.93 0.48 3gh6A1 LEU 155 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.82 3gh6A1 ALA 156 H -0.02 0.17 -0.23 -0.55 8.40 7.76 3gh6A1 ALA 156 HA -0.26 0.07 0.40 -0.75 4.34 3.80 3gh6A1 ALA 156 HB3 -0.08 0.03 0.01 -0.04 1.41 1.33 3gh6A1 ASP 157 H -0.06 0.21 -0.18 -0.55 8.40 7.82 3gh6A1 ASP 157 HA 0.53 0.06 0.45 -0.75 4.63 4.92 3gh6A1 ASP 157 HB2 -0.75 0.15 0.14 -0.04 2.71 2.21 3gh6A1 ASP 157 HB3 0.05 0.09 0.04 -0.04 2.70 2.83 3gh6A1 ILE 158 H -0.06 0.31 -0.15 -0.55 8.25 7.81 3gh6A1 ILE 158 HA 0.20 0.07 0.48 -0.75 4.18 4.17 3gh6A1 ILE 158 HB 0.05 0.08 0.13 -0.04 1.89 2.12 3gh6A1 ILE 158 HG12 0.29 0.01 -0.07 -0.04 1.49 1.67 3gh6A1 ILE 158 HG13 0.10 0.03 -0.03 -0.04 1.21 1.27 3gh6A1 ILE 158 HG23 0.12 -0.02 -0.09 -0.04 0.93 0.90 3gh6A1 ILE 158 HD13 0.18 0.00 -0.13 -0.04 0.88 0.89 3gh6A1 ALA 159 H -0.04 0.61 -0.08 -0.55 8.40 8.35 3gh6A1 ALA 159 HA 0.00 -0.00 0.41 -0.75 4.34 3.99 3gh6A1 ALA 159 HB3 -0.22 0.01 0.10 -0.04 1.41 1.26 3gh6A1 PHE 160 H 0.02 0.64 -0.09 -0.55 8.34 8.35 3gh6A1 PHE 160 HA 0.12 -0.03 0.41 -0.75 4.62 4.36 3gh6A1 PHE 160 HB2 0.15 0.08 0.12 -0.04 3.15 3.47 3gh6A1 PHE 160 HB3 -0.17 -0.03 0.01 -0.04 3.06 2.82 3gh6A1 PHE 160 HD2 -0.10 -0.07 -0.05 -0.04 7.28 7.02 3gh6A1 PHE 160 HE2 0.12 -0.03 -0.04 -0.04 7.38 7.40 3gh6A1 PHE 160 HZ 0.15 0.01 0.05 -0.04 7.32 7.48 3gh6A1 LEU 161 H 0.51 0.57 -0.27 -0.55 8.37 8.63 3gh6A1 LEU 161 HA 0.66 -0.01 0.44 -0.75 4.35 4.69 3gh6A1 LEU 161 HB2 0.36 0.12 0.18 -0.04 1.64 2.26 3gh6A1 LEU 161 HB3 0.50 -0.04 -0.07 -0.04 1.64 1.99 3gh6A1 LEU 161 HG 0.19 0.03 -0.00 -0.04 1.64 1.82 3gh6A1 LEU 161 HD13 0.20 -0.02 -0.19 -0.04 0.93 0.88 3gh6A1 LEU 161 HD23 -0.04 -0.02 -0.03 -0.04 0.89 0.77 3gh6A1 ALA 162 H 0.26 0.55 -0.14 -0.55 8.40 8.52 3gh6A1 ALA 162 HA 0.19 0.03 0.39 -0.75 4.34 4.20 3gh6A1 ALA 162 HB3 0.05 0.03 0.07 -0.04 1.41 1.52 3gh6A1 THR 163 H 0.21 0.48 -0.13 -0.55 8.28 8.30 3gh6A1 THR 163 HA 0.11 0.02 0.49 -0.75 4.39 4.25 3gh6A1 THR 163 HB 0.31 0.06 0.16 -0.04 4.32 4.81 3gh6A1 THR 163 HG23 0.41 -0.03 -0.16 -0.04 1.22 1.40 3gh6A1 VAL 164 H 0.35 0.86 0.07 -0.55 8.24 8.96 3gh6A1 VAL 164 HA 0.35 -0.01 0.39 -0.75 4.13 4.11 3gh6A1 VAL 164 HB 0.36 0.11 0.11 -0.04 2.12 2.66 3gh6A1 VAL 164 HG13 -0.62 -0.01 -0.10 -0.04 0.97 0.20 3gh6A1 VAL 164 HG23 -0.09 -0.00 0.03 -0.04 0.95 0.84 3gh6A1 SER 165 H 0.48 0.66 -0.15 -0.55 8.46 8.90 3gh6A1 SER 165 HA 0.75 -0.00 0.47 -0.75 4.49 4.96 3gh6A1 SER 165 HB2 0.85 -0.06 0.04 -0.04 3.95 4.74 3gh6A1 SER 165 HB3 0.98 0.00 0.09 -0.04 3.93 4.96 3gh6A1 THR 166 H 0.17 0.35 -0.40 -0.55 8.28 7.85 3gh6A1 THR 166 HA -0.01 0.06 0.55 -0.75 4.39 4.24 3gh6A1 THR 166 HB -0.59 0.07 0.18 -0.04 4.32 3.95 3gh6A1 THR 166 HG23 -0.94 -0.02 0.02 -0.04 1.22 0.24 3gh6A1 PHE 167 H 0.28 0.45 0.02 -0.55 8.34 8.54 3gh6A1 PHE 167 HA 0.53 0.01 0.48 -0.75 4.62 4.88 3gh6A1 PHE 167 HB2 0.31 0.13 0.19 -0.04 3.15 3.74 3gh6A1 PHE 167 HB3 0.48 -0.01 -0.06 -0.04 3.06 3.43 3gh6A1 PHE 167 HD2 0.16 0.02 -0.07 -0.04 7.28 7.35 3gh6A1 PHE 167 HE2 -0.04 -0.01 -0.10 -0.04 7.38 7.19 3gh6A1 PHE 167 HZ 0.05 0.02 -0.03 -0.04 7.32 7.32 3gh6A1 ASP 168 H 0.56 0.56 -0.20 -0.55 8.40 8.78 3gh6A1 ASP 168 HA 0.59 0.04 0.38 -0.75 4.63 4.88 3gh6A1 ASP 168 HB2 0.64 0.04 0.10 -0.04 2.71 3.45 3gh6A1 ASP 168 HB3 0.80 0.15 0.19 -0.04 2.70 3.80 3gh6A1 VAL 169 H 0.44 0.58 -0.07 -0.55 8.24 8.64 3gh6A1 VAL 169 HA 0.28 0.03 0.33 -0.75 4.13 4.01 3gh6A1 VAL 169 HB -0.08 0.02 0.13 -0.04 2.12 2.16 3gh6A1 VAL 169 HG13 0.15 0.03 0.01 -0.04 0.97 1.12 3gh6A1 VAL 169 HG23 -0.22 -0.01 -0.07 -0.04 0.95 0.61 3gh6A1 ALA 170 H 0.21 0.40 -0.37 -0.55 8.40 8.09 3gh6A1 ALA 170 HA -0.77 0.06 0.50 -0.75 4.34 3.38 3gh6A1 ALA 170 HB3 -0.14 -0.02 0.10 -0.04 1.41 1.32 3gh6A1 GLY 171 H 0.19 0.44 -0.46 -0.55 8.43 8.06 3gh6A1 GLY 171 HA2 0.14 0.03 0.24 -0.51 4.01 3.90 3gh6A1 GLY 171 HA3 0.09 0.08 0.53 -0.51 4.01 4.19 3gh6A1 PHE 172 H 0.48 0.43 -0.09 -0.55 8.34 8.60 3gh6A1 PHE 172 HA 0.25 0.03 0.57 -0.75 4.62 4.72 3gh6A1 PHE 172 HB2 0.56 0.02 0.03 -0.04 3.15 3.72 3gh6A1 PHE 172 HB3 0.50 -0.03 -0.01 -0.04 3.06 3.48 3gh6A1 PHE 172 HD2 -0.11 -0.02 -0.19 -0.04 7.28 6.92 3gh6A1 PHE 172 HE2 -1.25 -0.05 -0.10 -0.04 7.38 5.94 3gh6A1 PHE 172 HZ -0.38 -0.06 -0.11 -0.04 7.32 6.73 3gh6A1 ASP 173 H -0.38 0.17 0.17 -0.55 8.40 7.80 3gh6A1 ASP 173 HA -0.22 0.07 0.55 -0.75 4.63 4.27 3gh6A1 ASP 173 HB2 -0.14 0.14 0.12 -0.04 2.71 2.78 3gh6A1 ASP 173 HB3 -0.28 -0.00 0.20 -0.04 2.70 2.57 3gh6A1 PHE 174 H -0.50 0.26 0.13 -0.55 8.34 7.68 3gh6A1 PHE 174 HA -0.09 0.20 0.81 -0.75 4.62 4.78 3gh6A1 PHE 174 HB2 0.18 -0.07 0.13 -0.04 3.15 3.35 3gh6A1 PHE 174 HB3 -0.34 0.07 -0.12 -0.04 3.06 2.62 3gh6A1 PHE 174 HD2 0.21 0.05 -0.15 -0.04 7.28 7.35 3gh6A1 PHE 174 HE2 0.14 0.02 -0.10 -0.04 7.38 7.40 3gh6A1 PHE 174 HZ -0.46 0.01 -0.08 -0.04 7.32 6.74 3gh6A1 LYS 175 H -0.23 0.14 -0.08 -0.55 8.42 7.70 3gh6A1 LYS 175 HA -0.09 0.10 0.27 -0.75 4.32 3.84 3gh6A1 LYS 175 HB2 -0.13 -0.02 0.03 -0.04 1.87 1.72 3gh6A1 LYS 175 HB3 -0.08 0.05 -0.04 -0.04 1.79 1.68 3gh6A1 LYS 175 HG2 -0.15 0.04 0.02 -0.04 1.46 1.33 3gh6A1 LYS 175 HG3 -0.22 -0.07 0.06 -0.04 1.46 1.18 3gh6A1 LYS 175 HD2 -0.10 0.00 -0.00 -0.04 1.69 1.55 3gh6A1 LYS 175 HD3 -0.08 0.02 -0.02 -0.04 1.68 1.56 3gh6A1 LYS 175 HE2 -0.10 0.02 -0.01 -0.04 2.99 2.86 3gh6A1 LYS 175 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.90 3gh6A1 ARG 176 H -0.18 0.08 -0.34 -0.55 8.46 7.47 3gh6A1 ARG 176 HA -0.11 0.10 0.32 -0.75 4.34 3.90 3gh6A1 ARG 176 HB2 -0.24 0.02 0.05 -0.04 1.90 1.69 3gh6A1 ARG 176 HB3 -0.21 0.00 0.02 -0.04 1.80 1.58 3gh6A1 ARG 176 HG2 -0.56 -0.06 -0.13 -0.04 1.67 0.87 3gh6A1 ARG 176 HG3 -1.00 0.01 -0.29 -0.04 1.67 0.35 3gh6A1 ARG 176 HD2 -0.30 0.00 -0.05 -0.04 3.22 2.84 3gh6A1 ARG 176 HD3 -0.24 0.00 -0.04 -0.04 3.22 2.90 3gh6A1 TYR 177 H 0.04 0.38 -0.50 -0.55 8.29 7.66 3gh6A1 TYR 177 HA 0.06 0.09 0.69 -0.75 4.56 4.65 3gh6A1 TYR 177 HB2 0.26 0.12 0.20 -0.04 3.06 3.59 3gh6A1 TYR 177 HB3 0.14 -0.07 0.10 -0.04 2.98 3.11 3gh6A1 TYR 177 HD2 0.07 0.01 -0.00 -0.04 7.15 7.18 3gh6A1 TYR 177 HE2 -0.04 0.06 -0.03 -0.04 6.85 6.79 3gh6A1 ALA 178 H 0.08 0.33 0.08 -0.55 8.40 8.34 3gh6A1 ALA 178 HA 0.10 0.15 0.17 -0.75 4.34 4.01 3gh6A1 ALA 178 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 3gh6A1 ASN 179 H 0.12 0.10 -0.10 -0.55 8.53 8.10 3gh6A1 ASN 179 HA 0.11 0.10 0.50 -0.75 4.76 4.73 3gh6A1 ASN 179 HB2 0.06 0.00 0.06 -0.04 2.88 2.96 3gh6A1 ASN 179 HB3 0.07 0.14 -0.10 -0.04 2.79 2.86 3gh6A1 ASN 179 HD21 0.04 -0.07 0.01 -0.04 7.03 6.97 3gh6A1 ASN 179 HD22 0.03 0.53 0.03 -0.04 7.74 8.29 3gh6A1 VAL 180 H 0.18 0.06 -0.23 -0.55 8.24 7.70 3gh6A1 VAL 180 HA 0.20 0.07 0.40 -0.75 4.13 4.04 3gh6A1 VAL 180 HB 0.37 0.17 0.11 -0.04 2.12 2.72 3gh6A1 VAL 180 HG13 0.09 -0.01 -0.11 -0.04 0.97 0.89 3gh6A1 VAL 180 HG23 -0.07 -0.02 -0.05 -0.04 0.95 0.77 3gh6A1 ALA 181 H 0.33 0.64 -0.11 -0.55 8.40 8.72 3gh6A1 ALA 181 HA 0.51 -0.02 0.33 -0.75 4.34 4.42 3gh6A1 ALA 181 HB3 0.19 0.03 0.03 -0.04 1.41 1.62 3gh6A1 ARG 182 H 0.20 0.53 -0.18 -0.55 8.46 8.46 3gh6A1 ARG 182 HA 0.08 -0.00 0.44 -0.75 4.34 4.10 3gh6A1 ARG 182 HB2 0.09 0.03 0.13 -0.04 1.90 2.11 3gh6A1 ARG 182 HB3 0.13 0.08 0.19 -0.04 1.80 2.17 3gh6A1 ARG 182 HG2 0.03 -0.06 0.02 -0.04 1.67 1.62 3gh6A1 ARG 182 HG3 0.04 -0.03 0.00 -0.04 1.67 1.64 3gh6A1 ARG 182 HD2 0.08 0.05 -0.29 -0.04 3.22 3.01 3gh6A1 ARG 182 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.08 3gh6A1 TRP 183 H 0.37 0.68 -0.06 -0.55 7.97 8.42 3gh6A1 TRP 183 HA 0.02 0.08 0.45 -0.75 4.62 4.42 3gh6A1 TRP 183 HB2 0.03 0.11 0.08 -0.04 3.23 3.41 3gh6A1 TRP 183 HB3 0.07 0.08 0.17 -0.04 3.23 3.51 3gh6A1 TRP 183 HD1 0.07 0.28 0.06 -0.04 7.22 7.58 3gh6A1 TRP 183 HE1 0.16 -0.20 0.03 -0.04 10.20 10.14 3gh6A1 TRP 183 HE3 0.13 0.25 -0.01 -0.04 7.59 7.92 3gh6A1 TRP 183 HZ2 0.22 0.00 0.04 -0.04 7.44 7.66 3gh6A1 TRP 183 HZ3 0.09 -0.01 -0.10 -0.04 7.13 7.07 3gh6A1 TRP 183 HH2 0.28 -0.06 -0.54 -0.04 7.19 6.84 3gh6A1 TYR 184 H 0.43 0.56 -0.31 -0.55 8.29 8.42 3gh6A1 TYR 184 HA -1.04 -0.05 0.29 -0.75 4.56 3.01 3gh6A1 TYR 184 HB2 0.41 0.07 0.06 -0.04 3.06 3.56 3gh6A1 TYR 184 HB3 0.20 0.13 0.15 -0.04 2.98 3.41 3gh6A1 TYR 184 HD2 0.07 -0.00 -0.04 -0.04 7.15 7.14 3gh6A1 TYR 184 HE2 0.31 0.00 -0.06 -0.04 6.85 7.07 3gh6A1 GLU 185 H 0.00 0.55 -0.04 -0.55 8.60 8.56 3gh6A1 GLU 185 HA -0.45 0.00 0.39 -0.75 4.29 3.48 3gh6A1 GLU 185 HB2 -0.08 0.09 0.14 -0.04 2.09 2.20 3gh6A1 GLU 185 HB3 -0.16 -0.04 0.05 -0.04 1.99 1.79 3gh6A1 GLU 185 HG2 0.05 0.22 0.11 -0.04 2.34 2.68 3gh6A1 GLU 185 HG3 -0.04 -0.04 0.02 -0.04 2.34 2.24 3gh6A1 ASN 186 H -0.18 0.50 -0.21 -0.55 8.53 8.09 3gh6A1 ASN 186 HA -0.16 0.02 0.47 -0.75 4.76 4.33 3gh6A1 ASN 186 HB2 -0.09 0.02 0.11 -0.04 2.88 2.87 3gh6A1 ASN 186 HB3 -0.15 0.13 0.14 -0.04 2.79 2.87 3gh6A1 ASN 186 HD21 -0.01 -0.07 -0.08 -0.04 7.03 6.83 3gh6A1 ASN 186 HD22 -0.08 0.10 -0.09 -0.04 7.74 7.62 3gh6A1 ALA 187 H -0.54 0.74 -0.01 -0.55 8.40 8.05 3gh6A1 ALA 187 HA -0.04 -0.03 0.33 -0.75 4.34 3.86 3gh6A1 ALA 187 HB3 -0.67 -0.01 0.07 -0.04 1.41 0.77 3gh6A1 LYS 188 H -0.64 0.54 -0.21 -0.55 8.42 7.56 3gh6A1 LYS 188 HA -0.70 -0.05 0.39 -0.75 4.32 3.20 3gh6A1 LYS 188 HB2 -0.80 0.21 0.12 -0.04 1.87 1.36 3gh6A1 LYS 188 HB3 -1.32 -0.06 -0.03 -0.04 1.79 0.34 3gh6A1 LYS 188 HG2 -2.93 -0.10 0.03 -0.04 1.46 -1.58 3gh6A1 LYS 188 HG3 -1.45 0.26 0.05 -0.04 1.46 0.29 3gh6A1 LYS 188 HD2 -0.96 0.03 -0.00 -0.04 1.69 0.71 3gh6A1 LYS 188 HD3 -1.65 -0.05 -0.03 -0.04 1.68 -0.09 3gh6A1 LYS 188 HE2 -1.57 -0.04 -0.08 -0.04 2.99 1.26 3gh6A1 LYS 188 HE3 -1.22 0.02 -0.20 -0.04 2.99 1.55 3gh6A1 LYS 189 H -0.33 0.37 -0.25 -0.55 8.42 7.66 3gh6A1 LYS 189 HA -0.17 0.01 0.37 -0.75 4.32 3.78 3gh6A1 LYS 189 HB2 -0.14 0.20 0.13 -0.04 1.87 2.02 3gh6A1 LYS 189 HB3 -0.10 -0.07 0.06 -0.04 1.79 1.64 3gh6A1 LYS 189 HG2 -0.16 -0.07 0.05 -0.04 1.46 1.23 3gh6A1 LYS 189 HG3 -0.25 0.18 0.13 -0.04 1.46 1.49 3gh6A1 LYS 189 HD2 -0.12 0.01 0.04 -0.04 1.69 1.58 3gh6A1 LYS 189 HD3 -0.09 -0.05 0.02 -0.04 1.68 1.51 3gh6A1 LYS 189 HE2 -0.11 -0.04 -0.00 -0.04 2.99 2.79 3gh6A1 LYS 189 HE3 -0.16 0.07 -0.02 -0.04 2.99 2.84 3gh6A1 LEU 190 H -0.12 0.34 -0.39 -0.55 8.37 7.65 3gh6A1 LEU 190 HA -0.11 0.12 0.63 -0.75 4.35 4.23 3gh6A1 LEU 190 HB2 -0.04 0.06 0.07 -0.04 1.64 1.69 3gh6A1 LEU 190 HB3 -0.30 -0.09 0.13 -0.04 1.64 1.34 3gh6A1 LEU 190 HG -0.02 0.12 -0.05 -0.04 1.64 1.65 3gh6A1 LEU 190 HD13 0.25 -0.03 -0.05 -0.04 0.93 1.05 3gh6A1 LEU 190 HD23 -0.03 -0.00 -0.04 -0.04 0.89 0.78 3gh6A1 THR 191 H -0.05 0.44 -0.38 -0.55 8.28 7.74 3gh6A1 THR 191 HA -0.02 0.16 0.76 -0.75 4.39 4.53 3gh6A1 THR 191 HB 0.20 0.06 0.20 -0.04 4.32 4.74 3gh6A1 THR 191 HG23 0.28 -0.08 -0.12 -0.04 1.22 1.26 3gh6A1 PRO 192 HA 0.05 0.12 0.40 -0.51 4.44 4.50 3gh6A1 PRO 192 HB2 0.02 0.03 -0.06 -0.04 2.28 2.24 3gh6A1 PRO 192 HB3 0.01 0.05 0.08 -0.04 2.02 2.12 3gh6A1 PRO 192 HG2 0.02 -0.03 -0.06 -0.04 2.03 1.92 3gh6A1 PRO 192 HG3 -0.02 0.12 0.05 -0.04 2.03 2.15 3gh6A1 PRO 192 HD2 -0.03 0.05 0.30 -0.04 3.68 3.97 3gh6A1 PRO 192 HD3 -0.07 0.29 0.11 -0.04 3.65 3.94 3gh6A1 GLY 193 H 0.11 0.14 -0.27 -0.55 8.43 7.87 3gh6A1 GLY 193 HA2 0.08 0.13 0.57 -0.51 4.01 4.28 3gh6A1 GLY 193 HA3 0.10 0.03 0.30 -0.51 4.01 3.92 3gh6A1 TRP 194 H 0.29 0.59 -0.43 -0.55 7.97 7.87 3gh6A1 TRP 194 HA 0.10 -0.01 0.29 -0.75 4.62 4.24 3gh6A1 TRP 194 HB2 0.01 0.08 0.17 -0.04 3.23 3.45 3gh6A1 TRP 194 HB3 0.00 0.12 0.14 -0.04 3.23 3.45 3gh6A1 TRP 194 HD1 -0.02 0.01 -0.16 -0.04 7.22 7.01 3gh6A1 TRP 194 HE1 -0.27 0.01 -0.07 -0.04 10.20 9.83 3gh6A1 TRP 194 HE3 0.08 -0.01 -0.02 -0.04 7.59 7.60 3gh6A1 TRP 194 HZ2 -0.73 0.03 -0.03 -0.04 7.44 6.67 3gh6A1 TRP 194 HZ3 0.23 0.02 -0.05 -0.04 7.13 7.29 3gh6A1 TRP 194 HH2 0.22 0.00 -0.02 -0.04 7.19 7.36 3gh6A1 GLU 195 H 0.16 0.25 -0.07 -0.55 8.60 8.39 3gh6A1 GLU 195 HA -0.05 0.06 0.43 -0.75 4.29 3.97 3gh6A1 GLU 195 HB2 0.10 0.07 0.10 -0.04 2.09 2.32 3gh6A1 GLU 195 HB3 0.05 -0.01 0.04 -0.04 1.99 2.03 3gh6A1 GLU 195 HG2 0.08 -0.00 0.02 -0.04 2.34 2.39 3gh6A1 GLU 195 HG3 0.06 0.04 -0.02 -0.04 2.34 2.38 3gh6A1 GLU 196 H -0.00 0.18 -0.27 -0.55 8.60 7.96 3gh6A1 GLU 196 HA -0.02 0.04 0.40 -0.75 4.29 3.96 3gh6A1 GLU 196 HB2 0.02 0.01 0.05 -0.04 2.09 2.13 3gh6A1 GLU 196 HB3 0.02 0.12 0.06 -0.04 1.99 2.15 3gh6A1 GLU 196 HG2 0.02 0.00 -0.25 -0.04 2.34 2.07 3gh6A1 GLU 196 HG3 0.02 -0.03 0.00 -0.04 2.34 2.29 3gh6A1 ASN 197 H -0.09 0.48 -0.13 -0.55 8.53 8.25 3gh6A1 ASN 197 HA -0.06 0.02 0.49 -0.75 4.76 4.47 3gh6A1 ASN 197 HB2 0.01 -0.01 0.05 -0.04 2.88 2.89 3gh6A1 ASN 197 HB3 -0.29 0.12 0.14 -0.04 2.79 2.72 3gh6A1 ASN 197 HD21 0.16 0.01 -0.16 -0.04 7.03 7.00 3gh6A1 ASN 197 HD22 -0.80 0.04 -0.15 -0.04 7.74 6.80 3gh6A1 TRP 198 H -0.52 0.72 -0.03 -0.55 7.97 7.59 3gh6A1 TRP 198 HA -0.40 0.02 0.42 -0.75 4.62 3.91 3gh6A1 TRP 198 HB2 -1.39 0.01 0.08 -0.04 3.23 1.90 3gh6A1 TRP 198 HB3 -0.47 0.06 0.10 -0.04 3.23 2.88 3gh6A1 TRP 198 HD1 0.00 0.01 -0.09 -0.04 7.22 7.09 3gh6A1 TRP 198 HE1 0.09 0.01 -0.04 -0.04 10.20 10.22 3gh6A1 TRP 198 HE3 -0.13 -0.02 -0.00 -0.04 7.59 7.40 3gh6A1 TRP 198 HZ2 0.15 0.02 -0.05 -0.04 7.44 7.53 3gh6A1 TRP 198 HZ3 0.35 0.09 0.09 -0.04 7.13 7.61 3gh6A1 TRP 198 HH2 0.24 0.02 -0.14 -0.04 7.19 7.28 3gh6A1 ALA 199 H -0.09 0.69 -0.09 -0.55 8.40 8.36 3gh6A1 ALA 199 HA -0.16 0.01 0.52 -0.75 4.34 3.95 3gh6A1 ALA 199 HB3 -0.04 0.01 0.09 -0.04 1.41 1.44 3gh6A1 GLY 200 H -0.10 0.58 -0.17 -0.55 8.43 8.20 3gh6A1 GLY 200 HA2 -0.04 -0.13 0.33 -0.51 4.01 3.66 3gh6A1 GLY 200 HA3 -0.04 0.26 0.29 -0.51 4.01 4.01 3gh6A1 CYS 201 H -0.22 0.57 -0.10 -0.55 8.50 8.21 3gh6A1 CYS 201 HA -0.08 0.01 0.52 -0.75 4.58 4.27 3gh6A1 CYS 201 HB2 -0.82 0.16 0.21 -0.04 2.97 2.48 3gh6A1 CYS 201 HB3 -0.57 -0.03 0.03 -0.04 2.97 2.36 3gh6A1 GLN 202 H -0.45 0.49 -0.25 -0.55 8.47 7.71 3gh6A1 GLN 202 HA -0.27 0.03 0.42 -0.75 4.36 3.79 3gh6A1 GLN 202 HB2 -0.20 0.16 0.15 -0.04 2.15 2.22 3gh6A1 GLN 202 HB3 -0.15 -0.06 0.05 -0.04 2.02 1.82 3gh6A1 GLN 202 HG2 -0.58 0.19 0.07 -0.04 2.40 2.04 3gh6A1 GLN 202 HG3 -0.19 -0.06 0.02 -0.04 2.39 2.11 3gh6A1 GLN 202 HE21 -0.13 0.02 -0.01 -0.04 6.97 6.81 3gh6A1 GLN 202 HE22 -0.12 -0.02 0.03 -0.04 7.69 7.54 3gh6A1 GLU 203 H -0.11 0.37 -0.23 -0.55 8.60 8.08 3gh6A1 GLU 203 HA -0.10 0.04 0.53 -0.75 4.29 4.00 3gh6A1 GLU 203 HB2 -0.07 0.02 0.09 -0.04 2.09 2.10 3gh6A1 GLU 203 HB3 -0.04 0.14 0.12 -0.04 1.99 2.18 3gh6A1 GLU 203 HG2 -0.06 -0.12 0.00 -0.04 2.34 2.12 3gh6A1 GLU 203 HG3 -0.10 -0.02 -0.14 -0.04 2.34 2.04 3gh6A1 PHE 204 H 0.10 0.58 -0.05 -0.55 8.34 8.41 3gh6A1 PHE 204 HA -0.08 -0.06 0.42 -0.75 4.62 4.14 3gh6A1 PHE 204 HB2 0.04 0.10 0.23 -0.04 3.15 3.48 3gh6A1 PHE 204 HB3 0.03 0.16 0.20 -0.04 3.06 3.41 3gh6A1 PHE 204 HD2 0.29 -0.01 -0.12 -0.04 7.28 7.40 3gh6A1 PHE 204 HE2 0.50 -0.02 -0.04 -0.04 7.38 7.78 3gh6A1 PHE 204 HZ 0.53 -0.03 -0.04 -0.04 7.32 7.74 3gh6A1 ARG 205 H 0.06 0.48 -0.28 -0.55 8.46 8.16 3gh6A1 ARG 205 HA 0.32 0.02 0.32 -0.75 4.34 4.25 3gh6A1 ARG 205 HB2 0.00 0.04 0.11 -0.04 1.90 2.01 3gh6A1 ARG 205 HB3 -0.03 0.20 0.14 -0.04 1.80 2.07 3gh6A1 ARG 205 HG2 -0.01 -0.04 0.02 -0.04 1.67 1.60 3gh6A1 ARG 205 HG3 0.04 -0.07 -0.11 -0.04 1.67 1.49 3gh6A1 ARG 205 HD2 0.02 -0.08 0.09 -0.04 3.22 3.21 3gh6A1 ARG 205 HD3 -0.04 0.29 0.11 -0.04 3.22 3.53 3gh6A1 LYS 206 H -0.13 0.40 -0.50 -0.55 8.42 7.64 3gh6A1 LYS 206 HA -0.05 -0.01 0.43 -0.75 4.32 3.94 3gh6A1 LYS 206 HB2 -0.29 0.16 0.11 -0.04 1.87 1.81 3gh6A1 LYS 206 HB3 -0.15 -0.07 0.09 -0.04 1.79 1.61 3gh6A1 LYS 206 HG2 -0.07 -0.06 0.07 -0.04 1.46 1.35 3gh6A1 LYS 206 HG3 -0.10 0.18 0.14 -0.04 1.46 1.64 3gh6A1 LYS 206 HD2 -0.14 0.02 0.10 -0.04 1.69 1.63 3gh6A1 LYS 206 HD3 -0.10 -0.06 0.05 -0.04 1.68 1.53 3gh6A1 LYS 206 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.89 3gh6A1 LYS 206 HE3 -0.08 0.04 -0.01 -0.04 2.99 2.91 3gh6A1 TYR 207 H -0.34 0.55 -0.24 -0.55 8.29 7.72 3gh6A1 TYR 207 HA -0.23 0.04 0.50 -0.75 4.56 4.11 3gh6A1 TYR 207 HB2 -0.85 0.15 0.09 -0.04 3.06 2.41 3gh6A1 TYR 207 HB3 -0.74 -0.02 0.05 -0.04 2.98 2.22 3gh6A1 TYR 207 HD2 -0.72 0.07 0.06 -0.04 7.15 6.52 3gh6A1 TYR 207 HE2 0.06 -0.07 -0.00 -0.04 6.85 6.80 3gh6A1 PHE 208 H 0.13 0.46 -0.31 -0.55 8.34 8.08 3gh6A1 PHE 208 HA -0.03 0.12 0.70 -0.75 4.62 4.66 3gh6A1 PHE 208 HB2 -0.00 0.17 0.12 -0.04 3.15 3.39 3gh6A1 PHE 208 HB3 0.03 -0.04 0.09 -0.04 3.06 3.09 3gh6A1 PHE 208 HD2 0.01 0.03 0.05 -0.04 7.28 7.32 3gh6A1 PHE 208 HE2 0.20 -0.04 -0.04 -0.04 7.38 7.45 3gh6A1 PHE 208 HZ -0.17 -0.09 -0.01 -0.04 7.32 7.01 3gh6A1 ASP 209 H 0.06 0.20 -0.27 -0.55 8.40 7.84 3gh6A1 ASP 209 HA 0.05 0.16 0.62 -0.75 4.63 4.71 3gh6A1 ASP 209 HB2 0.01 0.04 0.11 -0.04 2.71 2.83 3gh6A1 ASP 209 HB3 0.02 -0.05 0.06 -0.04 2.70 2.69