============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 6 1.000 7.508 43.920 -0.881 -99.200 -91.000 TYR 13 0.840 11.119 41.224 4.163 -99.200 -91.000 TYR 16 0.840 16.364 40.954 1.310 -99.200 -91.000 HIS 17 0.900 12.880 48.175 3.436 -99.200 -91.000 HIS 19 0.900 20.595 47.774 7.662 -99.200 -91.000 TRP 21 1.040 14.160 44.387 -2.137 -99.200 -91.000 TRP6 21 1.020 12.757 46.269 -2.387 -99.200 -91.000 TYR 26 0.840 27.139 49.572 -9.007 -99.200 -91.000 PHE 32 1.000 26.555 32.056 -8.731 -99.200 -91.000 HIS 41 0.900 11.163 34.704 -2.387 -99.200 -91.000 TRP 46 1.040 14.389 37.276 1.010 -99.200 -91.000 TRP6 46 1.020 15.533 35.868 -0.516 -99.200 -91.000 TYR 56 0.840 20.006 27.437 0.677 -99.200 -91.000 PHE 60 1.000 24.452 24.816 -3.175 -99.200 -91.000 TYR 61 0.840 32.969 23.791 -2.745 -99.200 -91.000 PHE 63 1.000 25.185 30.537 -2.576 -99.200 -91.000 PHE 82 1.000 25.197 21.484 4.683 -99.200 -91.000 HIS 87 0.900 17.329 18.931 3.047 -99.200 -91.000 HIS 88 0.900 12.445 21.838 -5.668 -99.200 -91.000 TYR 102 0.840 30.181 34.558 -11.972 -99.200 -91.000 TYR 109 0.840 29.730 42.159 -21.624 -99.200 -91.000 PHE 112 1.000 26.291 37.041 -13.191 -99.200 -91.000 PHE 115 1.000 25.034 38.838 -19.692 -99.200 -91.000 TRP 117 1.040 25.266 46.508 -12.088 -99.200 -91.000 TRP6 117 1.020 23.814 48.171 -11.224 -99.200 -91.000 TYR 119 0.840 20.448 42.301 -20.054 -99.200 -91.000 TYR 129 0.840 7.437 50.965 -8.226 -99.200 -91.000 HIS 131 0.900 0.514 56.031 -3.104 -99.200 -91.000 TYR 152 0.840 25.378 33.786 -21.971 -99.200 -91.000 PHE 154 1.000 23.140 32.269 -15.210 -99.200 -91.000 PHE 156 1.000 13.822 25.358 -10.133 -99.200 -91.000 PHE 163 1.000 10.052 43.907 -11.742 -99.200 -91.000 PHE 165 1.000 19.962 39.525 -9.675 -99.200 -91.000 TYR 172 0.840 14.213 47.021 -13.230 -99.200 -91.000 HIS 175 0.900 14.430 50.458 -0.653 -99.200 -91.000 HIS 185 0.900 19.047 55.578 -7.260 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jg6A1 MET 1 HA 0.01 -0.05 0.25 -0.75 4.52 3.97 2jg6A1 MET 1 HB2 0.03 0.19 0.06 -0.04 2.15 2.39 2jg6A1 MET 1 HB3 0.06 -0.01 0.10 -0.04 2.03 2.15 2jg6A1 MET 1 HG2 -0.02 -0.66 -0.16 -0.04 2.63 1.75 2jg6A1 MET 1 HG3 -0.01 -0.07 -0.08 -0.04 2.56 2.36 2jg6A1 MET 1 HE3 0.01 0.07 -0.06 -0.04 2.10 2.07 2jg6A1 ASN 2 H -0.02 0.16 0.08 -0.55 8.53 8.21 2jg6A1 ASN 2 HA -0.05 0.18 0.34 -0.75 4.76 4.48 2jg6A1 ASN 2 HB2 -0.01 0.08 0.07 -0.04 2.88 2.99 2jg6A1 ASN 2 HB3 -0.01 -0.06 0.10 -0.04 2.79 2.78 2jg6A1 ASN 2 HD21 -0.01 0.04 -0.11 -0.04 7.03 6.92 2jg6A1 ASN 2 HD22 -0.01 -0.03 -0.11 -0.04 7.74 7.55 2jg6A1 GLU 3 H -0.04 0.11 -0.11 -0.55 8.60 8.02 2jg6A1 GLU 3 HA -0.06 0.08 0.35 -0.75 4.29 3.90 2jg6A1 GLU 3 HB2 -0.02 0.04 0.09 -0.04 2.09 2.16 2jg6A1 GLU 3 HB3 -0.03 0.01 0.03 -0.04 1.99 1.96 2jg6A1 GLU 3 HG2 -0.06 0.00 -0.17 -0.04 2.34 2.08 2jg6A1 GLU 3 HG3 -0.03 0.04 0.06 -0.04 2.34 2.37 2jg6A1 CYS 4 H -0.08 0.09 -0.35 -0.55 8.50 7.61 2jg6A1 CYS 4 HA -0.17 0.03 0.38 -0.75 4.58 4.07 2jg6A1 CYS 4 HB2 0.06 -0.11 0.07 -0.04 2.97 2.95 2jg6A1 CYS 4 HB3 0.00 0.26 0.07 -0.04 2.97 3.26 2jg6A1 ALA 5 H -0.29 0.42 -0.26 -0.55 8.40 7.73 2jg6A1 ALA 5 HA -0.27 0.13 0.51 -0.75 4.34 3.96 2jg6A1 ALA 5 HB3 -0.34 0.01 0.10 -0.04 1.41 1.13 2jg6A1 PHE 6 H -0.47 0.38 -0.74 -0.55 8.34 6.96 2jg6A1 PHE 6 HA -0.08 0.06 0.28 -0.75 4.62 4.13 2jg6A1 PHE 6 HB2 -0.17 0.06 -0.15 -0.04 3.15 2.85 2jg6A1 PHE 6 HB3 -0.11 -0.05 0.16 -0.04 3.06 3.02 2jg6A1 PHE 6 HD2 -0.08 -0.03 -0.11 -0.04 7.28 7.01 2jg6A1 PHE 6 HE2 -0.45 0.00 -0.01 -0.04 7.38 6.89 2jg6A1 PHE 6 HZ 0.00 -0.01 -0.00 -0.04 7.32 7.27 2jg6A1 GLY 7 H -0.04 0.50 -0.32 -0.55 8.43 8.02 2jg6A1 GLY 7 HA2 -0.01 -0.03 0.15 -0.51 4.01 3.60 2jg6A1 GLY 7 HA3 -0.00 -0.00 0.36 -0.51 4.01 3.86 2jg6A1 THR 8 H 0.01 0.51 -0.31 -0.55 8.28 7.94 2jg6A1 THR 8 HA -0.05 0.01 0.58 -0.75 4.39 4.18 2jg6A1 THR 8 HB 0.02 0.07 0.06 -0.04 4.32 4.43 2jg6A1 THR 8 HG23 -0.18 -0.07 0.00 -0.04 1.22 0.94 2jg6A1 LYS 9 H 0.01 0.07 0.20 -0.55 8.42 8.15 2jg6A1 LYS 9 HA 0.04 0.23 0.72 -0.75 4.32 4.56 2jg6A1 LYS 9 HB2 0.02 -0.04 0.08 -0.04 1.87 1.88 2jg6A1 LYS 9 HB3 0.02 0.00 0.05 -0.04 1.79 1.83 2jg6A1 LYS 9 HG2 0.01 0.10 -0.02 -0.04 1.46 1.51 2jg6A1 LYS 9 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.41 2jg6A1 LYS 9 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 2jg6A1 LYS 9 HD3 0.02 0.09 -0.42 -0.04 1.68 1.32 2jg6A1 LYS 9 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 2jg6A1 LYS 9 HE3 0.01 -0.05 -0.08 -0.04 2.99 2.83 2jg6A1 ASP 10 H 0.04 -0.00 0.05 -0.55 8.40 7.94 2jg6A1 ASP 10 HA 0.05 0.17 0.41 -0.75 4.63 4.51 2jg6A1 ASP 10 HB2 0.04 0.08 0.15 -0.04 2.71 2.93 2jg6A1 ASP 10 HB3 0.09 -0.06 0.17 -0.04 2.70 2.85 2jg6A1 PRO 11 HA 0.11 0.11 0.40 -0.51 4.44 4.54 2jg6A1 PRO 11 HB2 0.07 0.04 0.02 -0.04 2.28 2.38 2jg6A1 PRO 11 HB3 0.07 0.11 0.11 -0.04 2.02 2.26 2jg6A1 PRO 11 HG2 0.05 0.01 0.07 -0.04 2.03 2.12 2jg6A1 PRO 11 HG3 0.05 0.09 0.09 -0.04 2.03 2.22 2jg6A1 PRO 11 HD2 0.05 0.02 0.24 -0.04 3.68 3.95 2jg6A1 PRO 11 HD3 0.05 0.27 0.27 -0.04 3.65 4.20 2jg6A1 VAL 12 H 0.08 0.11 -0.19 -0.55 8.24 7.70 2jg6A1 VAL 12 HA 0.08 0.16 0.59 -0.75 4.13 4.21 2jg6A1 VAL 12 HB 0.06 -0.07 0.04 -0.04 2.12 2.11 2jg6A1 VAL 12 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 2jg6A1 VAL 12 HG23 0.04 0.02 0.02 -0.04 0.95 0.99 2jg6A1 TYR 13 H 0.21 0.11 -0.21 -0.55 8.29 7.85 2jg6A1 TYR 13 HA 0.15 0.06 0.47 -0.75 4.56 4.48 2jg6A1 TYR 13 HB2 0.06 -0.12 0.07 -0.04 3.06 3.04 2jg6A1 TYR 13 HB3 0.08 0.15 0.06 -0.04 2.98 3.24 2jg6A1 TYR 13 HD2 0.13 -0.00 -0.15 -0.04 7.15 7.08 2jg6A1 TYR 13 HE2 0.12 0.05 -0.02 -0.04 6.85 6.95 2jg6A1 LEU 14 H 0.22 0.41 -0.14 -0.55 8.37 8.31 2jg6A1 LEU 14 HA 0.15 0.05 0.35 -0.75 4.35 4.14 2jg6A1 LEU 14 HB2 0.12 -0.02 0.05 -0.04 1.64 1.76 2jg6A1 LEU 14 HB3 0.12 0.02 -0.04 -0.04 1.64 1.70 2jg6A1 LEU 14 HG 0.18 0.04 -0.28 -0.04 1.64 1.54 2jg6A1 LEU 14 HD13 0.07 0.00 -0.08 -0.04 0.93 0.89 2jg6A1 LEU 14 HD23 0.11 0.05 -0.03 -0.04 0.89 0.98 2jg6A1 ASN 15 H 0.13 0.55 -0.30 -0.55 8.53 8.37 2jg6A1 ASN 15 HA 0.23 0.04 0.46 -0.75 4.76 4.74 2jg6A1 ASN 15 HB2 0.14 0.04 0.14 -0.04 2.88 3.15 2jg6A1 ASN 15 HB3 0.14 0.13 0.13 -0.04 2.79 3.15 2jg6A1 ASN 15 HD21 0.02 0.01 -0.03 -0.04 7.03 6.99 2jg6A1 ASN 15 HD22 0.21 -0.00 0.02 -0.04 7.74 7.92 2jg6A1 TYR 16 H 0.17 0.36 -0.24 -0.55 8.29 8.03 2jg6A1 TYR 16 HA 0.10 0.03 0.49 -0.75 4.56 4.43 2jg6A1 TYR 16 HB2 0.07 -0.02 0.10 -0.04 3.06 3.17 2jg6A1 TYR 16 HB3 -0.18 0.19 0.20 -0.04 2.98 3.16 2jg6A1 TYR 16 HD2 -0.09 0.04 -0.04 -0.04 7.15 7.02 2jg6A1 TYR 16 HE2 0.05 0.02 -0.04 -0.04 6.85 6.83 2jg6A1 HIS 17 H -0.02 0.47 -0.07 -0.55 8.41 8.25 2jg6A1 HIS 17 HA -0.13 -0.01 0.43 -0.75 4.63 4.16 2jg6A1 HIS 17 HB2 -0.17 -0.08 0.06 -0.04 3.26 3.04 2jg6A1 HIS 17 HB3 -0.04 0.06 0.14 -0.04 3.20 3.32 2jg6A1 HIS 17 HD2 -0.22 -0.01 -0.10 -0.04 6.97 6.60 2jg6A1 HIS 17 HE1 0.12 -0.04 -0.09 -0.04 7.75 7.70 2jg6A1 ASP 18 H 0.01 0.48 -0.26 -0.55 8.40 8.08 2jg6A1 ASP 18 HA -0.25 0.05 0.38 -0.75 4.63 4.05 2jg6A1 ASP 18 HB2 -0.25 0.03 0.12 -0.04 2.71 2.57 2jg6A1 ASP 18 HB3 -0.73 -0.05 -0.03 -0.04 2.70 1.85 2jg6A1 HIS 19 H -0.05 0.25 -0.18 -0.55 8.41 7.88 2jg6A1 HIS 19 HA -0.02 0.23 0.89 -0.75 4.63 4.98 2jg6A1 HIS 19 HB2 0.03 0.05 0.02 -0.04 3.26 3.33 2jg6A1 HIS 19 HB3 0.02 -0.07 0.11 -0.04 3.20 3.22 2jg6A1 HIS 19 HD2 0.00 0.04 -0.03 -0.04 6.97 6.93 2jg6A1 HIS 19 HE1 0.04 -0.06 -0.05 -0.04 7.75 7.63 2jg6A1 VAL 20 H -0.07 0.28 -0.01 -0.55 8.24 7.88 2jg6A1 VAL 20 HA 0.01 0.17 0.88 -0.75 4.13 4.44 2jg6A1 VAL 20 HB -0.20 -0.01 0.20 -0.04 2.12 2.07 2jg6A1 VAL 20 HG13 0.12 -0.01 -0.09 -0.04 0.97 0.95 2jg6A1 VAL 20 HG23 0.16 -0.03 -0.16 -0.04 0.95 0.88 2jg6A1 TRP 21 H -0.34 0.54 0.26 -0.55 7.97 7.88 2jg6A1 TRP 21 HA -0.34 0.05 0.39 -0.75 4.62 3.97 2jg6A1 TRP 21 HB2 -0.98 -0.09 0.05 -0.04 3.23 2.16 2jg6A1 TRP 21 HB3 -0.35 0.11 0.20 -0.04 3.23 3.14 2jg6A1 TRP 21 HD1 -0.04 -0.05 0.01 -0.04 7.22 7.10 2jg6A1 TRP 21 HE1 0.02 -0.05 -0.07 -0.04 10.20 10.05 2jg6A1 TRP 21 HE3 -0.65 0.13 -0.12 -0.04 7.59 6.90 2jg6A1 TRP 21 HZ2 0.19 -0.04 -0.06 -0.04 7.44 7.48 2jg6A1 TRP 21 HZ3 -0.66 -0.06 -0.24 -0.04 7.13 6.14 2jg6A1 TRP 21 HH2 -0.02 0.09 -0.19 -0.04 7.19 7.03 2jg6A1 GLY 22 H -0.58 0.35 0.32 -0.55 8.43 7.99 2jg6A1 GLY 22 HA2 -0.58 0.15 0.47 -0.51 4.01 3.53 2jg6A1 GLY 22 HA3 -0.45 -0.07 0.42 -0.51 4.01 3.40 2jg6A1 GLN 23 H -0.11 0.55 -0.42 -0.55 8.47 7.95 2jg6A1 GLN 23 HA -0.04 0.11 0.69 -0.75 4.36 4.37 2jg6A1 GLN 23 HB2 -0.02 -0.00 -0.01 -0.04 2.15 2.08 2jg6A1 GLN 23 HB3 -0.01 -0.06 -0.06 -0.04 2.02 1.85 2jg6A1 GLN 23 HG2 -0.04 0.10 -0.45 -0.04 2.40 1.97 2jg6A1 GLN 23 HG3 -0.02 -0.05 -0.27 -0.04 2.39 2.01 2jg6A1 GLN 23 HE21 -0.24 0.26 -0.00 -0.04 6.97 6.95 2jg6A1 GLN 23 HE22 -0.14 0.02 -0.18 -0.04 7.69 7.36 2jg6A1 PRO 24 HA 0.06 0.10 0.27 -0.51 4.44 4.37 2jg6A1 PRO 24 HB2 0.10 -0.09 0.09 -0.04 2.28 2.35 2jg6A1 PRO 24 HB3 -0.07 0.00 -0.01 -0.04 2.02 1.91 2jg6A1 PRO 24 HG2 0.15 -0.01 0.09 -0.04 2.03 2.21 2jg6A1 PRO 24 HG3 0.19 0.16 0.09 -0.04 2.03 2.42 2jg6A1 PRO 24 HD2 0.02 0.01 0.18 -0.04 3.68 3.85 2jg6A1 PRO 24 HD3 0.02 0.30 0.33 -0.04 3.65 4.26 2jg6A1 LEU 25 H 0.07 0.51 0.23 -0.55 8.37 8.63 2jg6A1 LEU 25 HA 0.04 0.06 0.90 -0.75 4.35 4.59 2jg6A1 LEU 25 HB2 0.01 0.24 0.05 -0.04 1.64 1.90 2jg6A1 LEU 25 HB3 0.02 -0.00 0.22 -0.04 1.64 1.84 2jg6A1 LEU 25 HG 0.15 -0.15 -0.18 -0.04 1.64 1.42 2jg6A1 LEU 25 HD13 0.10 -0.01 0.03 -0.04 0.93 1.00 2jg6A1 LEU 25 HD23 0.10 -0.01 -0.19 -0.04 0.89 0.75 2jg6A1 TYR 26 H 0.17 0.15 0.13 -0.55 8.29 8.19 2jg6A1 TYR 26 HA 0.20 0.23 0.71 -0.75 4.56 4.94 2jg6A1 TYR 26 HB2 -0.09 0.00 0.02 -0.04 3.06 2.95 2jg6A1 TYR 26 HB3 -0.19 -0.05 0.06 -0.04 2.98 2.76 2jg6A1 TYR 26 HD2 -0.74 -0.02 -0.09 -0.04 7.15 6.26 2jg6A1 TYR 26 HE2 -1.09 0.08 -0.09 -0.04 6.85 5.71 2jg6A1 ASP 27 H 0.20 0.11 0.01 -0.55 8.40 8.17 2jg6A1 ASP 27 HA 0.18 0.12 0.63 -0.75 4.63 4.81 2jg6A1 ASP 27 HB2 0.14 0.13 0.11 -0.04 2.71 3.05 2jg6A1 ASP 27 HB3 0.16 0.00 0.15 -0.04 2.70 2.98 2jg6A1 SER 28 H 0.23 0.22 0.24 -0.55 8.46 8.60 2jg6A1 SER 28 HA 0.43 0.10 0.33 -0.75 4.49 4.60 2jg6A1 SER 28 HB2 0.29 0.06 0.23 -0.04 3.95 4.49 2jg6A1 SER 28 HB3 0.44 0.05 0.09 -0.04 3.93 4.47 2jg6A1 LYS 29 H 0.26 0.11 -0.04 -0.55 8.42 8.20 2jg6A1 LYS 29 HA 0.23 0.11 0.45 -0.75 4.32 4.35 2jg6A1 LYS 29 HB2 0.16 -0.02 0.11 -0.04 1.87 2.07 2jg6A1 LYS 29 HB3 0.14 0.14 0.06 -0.04 1.79 2.09 2jg6A1 LYS 29 HG2 0.01 0.03 0.11 -0.04 1.46 1.57 2jg6A1 LYS 29 HG3 0.18 -0.09 0.10 -0.04 1.46 1.61 2jg6A1 LYS 29 HD2 0.09 0.02 0.05 -0.04 1.69 1.82 2jg6A1 LYS 29 HD3 0.05 0.04 0.06 -0.04 1.68 1.79 2jg6A1 LYS 29 HE2 0.03 -0.04 0.07 -0.04 2.99 3.01 2jg6A1 LYS 29 HE3 0.10 -0.01 0.06 -0.04 2.99 3.09 2jg6A1 ALA 30 H 0.22 0.03 -0.28 -0.55 8.40 7.83 2jg6A1 ALA 30 HA 0.15 0.10 0.43 -0.75 4.34 4.27 2jg6A1 ALA 30 HB3 0.15 0.03 0.06 -0.04 1.41 1.61 2jg6A1 LEU 31 H 0.31 0.54 -0.16 -0.55 8.37 8.51 2jg6A1 LEU 31 HA 0.32 0.06 0.49 -0.75 4.35 4.47 2jg6A1 LEU 31 HB2 0.50 0.07 0.08 -0.04 1.64 2.25 2jg6A1 LEU 31 HB3 0.44 -0.04 -0.07 -0.04 1.64 1.94 2jg6A1 LEU 31 HG 0.27 -0.03 -0.15 -0.04 1.64 1.68 2jg6A1 LEU 31 HD13 0.33 0.00 -0.21 -0.04 0.93 1.02 2jg6A1 LEU 31 HD23 0.10 0.06 0.01 -0.04 0.89 1.02 2jg6A1 PHE 32 H 0.55 0.46 -0.14 -0.55 8.34 8.67 2jg6A1 PHE 32 HA 0.22 0.00 0.37 -0.75 4.62 4.46 2jg6A1 PHE 32 HB2 -0.03 -0.05 0.12 -0.04 3.15 3.14 2jg6A1 PHE 32 HB3 -0.02 0.15 0.22 -0.04 3.06 3.37 2jg6A1 PHE 32 HD2 -0.07 0.11 -0.01 -0.04 7.28 7.27 2jg6A1 PHE 32 HE2 -0.02 -0.04 -0.30 -0.04 7.38 6.97 2jg6A1 PHE 32 HZ -0.08 0.11 -0.04 -0.04 7.32 7.27 2jg6A1 LYS 33 H 0.15 0.50 -0.14 -0.55 8.42 8.37 2jg6A1 LYS 33 HA -0.64 0.00 0.39 -0.75 4.32 3.32 2jg6A1 LYS 33 HB2 0.05 0.09 0.11 -0.04 1.87 2.08 2jg6A1 LYS 33 HB3 -0.00 0.08 0.17 -0.04 1.79 1.99 2jg6A1 LYS 33 HG2 -0.33 -0.02 -0.23 -0.04 1.46 0.85 2jg6A1 LYS 33 HG3 -0.91 -0.05 -0.05 -0.04 1.46 0.41 2jg6A1 LYS 33 HD2 0.11 0.07 -0.08 -0.04 1.69 1.76 2jg6A1 LYS 33 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 2jg6A1 LYS 33 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.83 2jg6A1 LYS 33 HE3 0.14 -0.03 -0.11 -0.04 2.99 2.94 2jg6A1 LEU 34 H 0.05 0.57 -0.14 -0.55 8.37 8.30 2jg6A1 LEU 34 HA 0.05 -0.01 0.37 -0.75 4.35 4.01 2jg6A1 LEU 34 HB2 0.15 0.11 0.11 -0.04 1.64 1.97 2jg6A1 LEU 34 HB3 0.35 0.06 0.10 -0.04 1.64 2.10 2jg6A1 LEU 34 HG 0.21 -0.09 -0.05 -0.04 1.64 1.67 2jg6A1 LEU 34 HD13 0.22 0.00 -0.05 -0.04 0.93 1.05 2jg6A1 LEU 34 HD23 0.00 -0.00 -0.19 -0.04 0.89 0.66 2jg6A1 LEU 35 H 0.02 0.65 -0.12 -0.55 8.37 8.38 2jg6A1 LEU 35 HA -0.27 -0.03 0.45 -0.75 4.35 3.74 2jg6A1 LEU 35 HB2 -0.78 0.04 0.08 -0.04 1.64 0.94 2jg6A1 LEU 35 HB3 -0.23 0.11 0.12 -0.04 1.64 1.60 2jg6A1 LEU 35 HG -0.21 0.00 -0.20 -0.04 1.64 1.20 2jg6A1 LEU 35 HD13 -0.94 -0.02 -0.03 -0.04 0.93 -0.11 2jg6A1 LEU 35 HD23 -0.07 -0.01 -0.07 -0.04 0.89 0.70 2jg6A1 ALA 36 H -0.46 0.72 -0.10 -0.55 8.40 8.01 2jg6A1 ALA 36 HA -0.24 0.00 0.38 -0.75 4.34 3.72 2jg6A1 ALA 36 HB3 -0.59 0.01 0.09 -0.04 1.41 0.87 2jg6A1 LEU 37 H -0.34 0.67 -0.09 -0.55 8.37 8.06 2jg6A1 LEU 37 HA -0.26 0.02 0.43 -0.75 4.35 3.78 2jg6A1 LEU 37 HB2 -0.01 0.11 0.11 -0.04 1.64 1.81 2jg6A1 LEU 37 HB3 -0.04 -0.08 -0.03 -0.04 1.64 1.44 2jg6A1 LEU 37 HG -0.74 0.08 0.03 -0.04 1.64 0.97 2jg6A1 LEU 37 HD13 -0.21 -0.02 -0.09 -0.04 0.93 0.58 2jg6A1 LEU 37 HD23 -0.36 -0.02 -0.04 -0.04 0.89 0.43 2jg6A1 GLU 38 H 0.05 0.67 -0.15 -0.55 8.60 8.62 2jg6A1 GLU 38 HA 0.11 -0.05 0.48 -0.75 4.29 4.07 2jg6A1 GLU 38 HB2 0.06 0.09 0.13 -0.04 2.09 2.33 2jg6A1 GLU 38 HB3 0.02 0.16 0.14 -0.04 1.99 2.26 2jg6A1 GLU 38 HG2 0.08 -0.01 -0.01 -0.04 2.34 2.36 2jg6A1 GLU 38 HG3 0.04 -0.07 -0.04 -0.04 2.34 2.24 2jg6A1 SER 39 H -0.02 0.52 -0.27 -0.55 8.46 8.14 2jg6A1 SER 39 HA 0.09 0.01 0.48 -0.75 4.49 4.31 2jg6A1 SER 39 HB2 0.11 -0.02 0.15 -0.04 3.95 4.15 2jg6A1 SER 39 HB3 0.02 -0.00 0.09 -0.04 3.93 3.99 2jg6A1 GLN 40 H 0.02 0.43 -0.55 -0.55 8.47 7.83 2jg6A1 GLN 40 HA -0.04 0.06 0.61 -0.75 4.36 4.24 2jg6A1 GLN 40 HB2 -0.18 0.12 0.07 -0.04 2.15 2.11 2jg6A1 GLN 40 HB3 -0.10 -0.11 0.09 -0.04 2.02 1.86 2jg6A1 GLN 40 HG2 -0.18 0.29 0.05 -0.04 2.40 2.52 2jg6A1 GLN 40 HG3 -0.45 -0.08 -0.02 -0.04 2.39 1.80 2jg6A1 GLN 40 HE21 -0.19 0.20 -0.07 -0.04 6.97 6.87 2jg6A1 GLN 40 HE22 -0.13 0.02 -0.23 -0.04 7.69 7.31 2jg6A1 HIS 41 H 0.26 0.45 -0.30 -0.55 8.41 8.27 2jg6A1 HIS 41 HA 0.21 -0.02 0.22 -0.75 4.63 4.29 2jg6A1 HIS 41 HB2 0.24 0.09 0.17 -0.04 3.26 3.73 2jg6A1 HIS 41 HB3 0.08 -0.00 0.08 -0.04 3.20 3.31 2jg6A1 HIS 41 HD2 0.17 0.09 -0.10 -0.04 6.97 7.09 2jg6A1 HIS 41 HE1 -0.16 -0.01 0.02 -0.04 7.75 7.56 2jg6A1 ALA 42 H 0.14 0.20 -0.28 -0.55 8.40 7.92 2jg6A1 ALA 42 HA -0.02 -0.11 0.23 -0.75 4.34 3.69 2jg6A1 ALA 42 HB3 0.08 0.01 0.04 -0.04 1.41 1.50 2jg6A1 GLY 43 H -0.02 0.07 0.16 -0.55 8.43 8.09 2jg6A1 GLY 43 HA2 0.02 -0.05 0.34 -0.51 4.01 3.82 2jg6A1 GLY 43 HA3 0.05 0.06 0.44 -0.51 4.01 4.04 2jg6A1 LEU 44 H 0.12 0.46 -0.01 -0.55 8.37 8.39 2jg6A1 LEU 44 HA 0.07 0.08 0.79 -0.75 4.35 4.54 2jg6A1 LEU 44 HB2 0.17 0.19 -0.07 -0.04 1.64 1.89 2jg6A1 LEU 44 HB3 0.08 -0.14 0.08 -0.04 1.64 1.62 2jg6A1 LEU 44 HG 0.09 0.11 -0.41 -0.04 1.64 1.38 2jg6A1 LEU 44 HD13 0.07 0.03 -0.08 -0.04 0.93 0.90 2jg6A1 LEU 44 HD23 0.06 -0.01 -0.00 -0.04 0.89 0.89 2jg6A1 SER 45 H 0.07 0.11 0.15 -0.55 8.46 8.24 2jg6A1 SER 45 HA 0.17 0.17 0.78 -0.75 4.49 4.86 2jg6A1 SER 45 HB2 0.03 -0.02 0.13 -0.04 3.95 4.04 2jg6A1 SER 45 HB3 0.03 0.11 0.13 -0.04 3.93 4.15 2jg6A1 TRP 46 H 0.27 0.20 0.17 -0.55 7.97 8.07 2jg6A1 TRP 46 HA -0.48 0.16 0.41 -0.75 4.62 3.96 2jg6A1 TRP 46 HB2 -0.36 0.08 0.13 -0.04 3.23 3.04 2jg6A1 TRP 46 HB3 -0.04 -0.02 0.10 -0.04 3.23 3.23 2jg6A1 TRP 46 HD1 -0.43 0.00 -0.07 -0.04 7.22 6.69 2jg6A1 TRP 46 HE1 -2.43 0.05 -0.05 -0.04 10.20 7.74 2jg6A1 TRP 46 HE3 -1.08 0.00 -0.01 -0.04 7.59 6.46 2jg6A1 TRP 46 HZ2 -0.20 0.04 -0.08 -0.04 7.44 7.17 2jg6A1 TRP 46 HZ3 -0.21 0.18 -0.12 -0.04 7.13 6.94 2jg6A1 TRP 46 HH2 -0.15 -0.01 -0.33 -0.04 7.19 6.66 2jg6A1 LEU 47 H 0.05 0.09 -0.14 -0.55 8.37 7.82 2jg6A1 LEU 47 HA -0.14 0.06 0.36 -0.75 4.35 3.88 2jg6A1 LEU 47 HB2 0.03 -0.01 0.09 -0.04 1.64 1.71 2jg6A1 LEU 47 HB3 -0.02 0.04 -0.02 -0.04 1.64 1.60 2jg6A1 LEU 47 HG -0.02 0.06 -0.07 -0.04 1.64 1.57 2jg6A1 LEU 47 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 2jg6A1 LEU 47 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 2jg6A1 THR 48 H -0.07 0.15 -0.39 -0.55 8.28 7.41 2jg6A1 THR 48 HA -0.07 0.03 0.37 -0.75 4.39 3.97 2jg6A1 THR 48 HB -0.03 0.29 0.10 -0.04 4.32 4.64 2jg6A1 THR 48 HG23 -0.00 0.01 -0.12 -0.04 1.22 1.06 2jg6A1 ILE 49 H -0.36 0.30 -0.22 -0.55 8.25 7.42 2jg6A1 ILE 49 HA -0.20 0.08 0.42 -0.75 4.18 3.73 2jg6A1 ILE 49 HB -1.33 0.06 0.07 -0.04 1.89 0.64 2jg6A1 ILE 49 HG12 -0.17 0.03 -0.08 -0.04 1.49 1.22 2jg6A1 ILE 49 HG13 -0.12 0.05 -0.22 -0.04 1.21 0.88 2jg6A1 ILE 49 HG23 -0.60 0.01 -0.11 -0.04 0.93 0.18 2jg6A1 ILE 49 HD13 -0.07 0.02 -0.18 -0.04 0.88 0.61 2jg6A1 LEU 50 H -0.73 0.51 -0.04 -0.55 8.37 7.56 2jg6A1 LEU 50 HA -0.45 0.04 0.33 -0.75 4.35 3.51 2jg6A1 LEU 50 HB2 -0.33 0.01 0.10 -0.04 1.64 1.39 2jg6A1 LEU 50 HB3 -0.20 -0.01 -0.05 -0.04 1.64 1.34 2jg6A1 LEU 50 HG -1.49 0.08 -0.05 -0.04 1.64 0.14 2jg6A1 LEU 50 HD13 -0.16 -0.01 -0.13 -0.04 0.93 0.59 2jg6A1 LEU 50 HD23 -0.29 0.01 -0.02 -0.04 0.89 0.55 2jg6A1 LYS 51 H -0.17 0.54 -0.23 -0.55 8.42 8.00 2jg6A1 LYS 51 HA -0.05 0.03 0.42 -0.75 4.32 3.97 2jg6A1 LYS 51 HB2 -0.05 0.12 0.04 -0.04 1.87 1.94 2jg6A1 LYS 51 HB3 -0.03 -0.04 0.09 -0.04 1.79 1.77 2jg6A1 LYS 51 HG2 -0.04 -0.07 -0.01 -0.04 1.46 1.30 2jg6A1 LYS 51 HG3 -0.07 0.28 0.06 -0.04 1.46 1.69 2jg6A1 LYS 51 HD2 -0.01 -0.01 -0.00 -0.04 1.69 1.63 2jg6A1 LYS 51 HD3 -0.02 -0.10 -0.04 -0.04 1.68 1.48 2jg6A1 LYS 51 HE2 -0.03 -0.01 -0.11 -0.04 2.99 2.80 2jg6A1 LYS 51 HE3 -0.02 0.05 -0.03 -0.04 2.99 2.95 2jg6A1 LYS 52 H -0.07 0.29 -0.54 -0.55 8.42 7.55 2jg6A1 LYS 52 HA 0.04 0.12 0.81 -0.75 4.32 4.54 2jg6A1 LYS 52 HB2 0.15 0.06 0.14 -0.04 1.87 2.18 2jg6A1 LYS 52 HB3 0.17 -0.01 0.24 -0.04 1.79 2.15 2jg6A1 LYS 52 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 2jg6A1 LYS 52 HG3 -0.00 0.02 -0.04 -0.04 1.46 1.40 2jg6A1 LYS 52 HD2 0.10 -0.01 -0.12 -0.04 1.69 1.62 2jg6A1 LYS 52 HD3 0.03 -0.09 -0.26 -0.04 1.68 1.32 2jg6A1 LYS 52 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 2jg6A1 LYS 52 HE3 0.00 -0.07 -0.18 -0.04 2.99 2.70 2jg6A1 LYS 53 H -0.02 0.38 -0.26 -0.55 8.42 7.97 2jg6A1 LYS 53 HA 0.12 0.03 0.33 -0.75 4.32 4.05 2jg6A1 LYS 53 HB2 -0.10 0.08 0.14 -0.04 1.87 1.95 2jg6A1 LYS 53 HB3 0.01 0.02 0.12 -0.04 1.79 1.89 2jg6A1 LYS 53 HG2 0.08 -0.05 -0.18 -0.04 1.46 1.26 2jg6A1 LYS 53 HG3 -0.00 -0.03 0.00 -0.04 1.46 1.40 2jg6A1 LYS 53 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.61 2jg6A1 LYS 53 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 2jg6A1 LYS 53 HE2 0.06 -0.02 -0.07 -0.04 2.99 2.92 2jg6A1 LYS 53 HE3 0.01 -0.02 -0.07 -0.04 2.99 2.87 2jg6A1 GLU 54 H 0.07 0.20 -0.20 -0.55 8.60 8.13 2jg6A1 GLU 54 HA 0.11 0.04 0.35 -0.75 4.29 4.03 2jg6A1 GLU 54 HB2 0.05 0.05 0.05 -0.04 2.09 2.21 2jg6A1 GLU 54 HB3 0.06 0.02 0.00 -0.04 1.99 2.03 2jg6A1 GLU 54 HG2 0.07 -0.01 -0.01 -0.04 2.34 2.35 2jg6A1 GLU 54 HG3 0.05 0.02 0.02 -0.04 2.34 2.38 2jg6A1 ALA 55 H 0.10 0.18 -0.27 -0.55 8.40 7.85 2jg6A1 ALA 55 HA 0.17 0.02 0.50 -0.75 4.34 4.28 2jg6A1 ALA 55 HB3 0.07 0.08 0.06 -0.04 1.41 1.57 2jg6A1 TYR 56 H 0.27 0.63 -0.04 -0.55 8.29 8.60 2jg6A1 TYR 56 HA 0.16 0.03 0.46 -0.75 4.56 4.45 2jg6A1 TYR 56 HB2 0.22 0.13 0.14 -0.04 3.06 3.51 2jg6A1 TYR 56 HB3 0.54 -0.06 -0.05 -0.04 2.98 3.36 2jg6A1 TYR 56 HD2 0.17 0.09 -0.09 -0.04 7.15 7.29 2jg6A1 TYR 56 HE2 0.04 0.01 -0.01 -0.04 6.85 6.86 2jg6A1 GLU 57 H 0.29 0.58 -0.18 -0.55 8.60 8.74 2jg6A1 GLU 57 HA 0.21 -0.07 0.34 -0.75 4.29 4.01 2jg6A1 GLU 57 HB2 0.15 0.21 0.16 -0.04 2.09 2.56 2jg6A1 GLU 57 HB3 0.15 -0.08 -0.00 -0.04 1.99 2.01 2jg6A1 GLU 57 HG2 0.32 -0.06 -0.05 -0.04 2.34 2.52 2jg6A1 GLU 57 HG3 0.30 0.19 -0.00 -0.04 2.34 2.79 2jg6A1 GLU 58 H 0.06 0.50 -0.21 -0.55 8.60 8.40 2jg6A1 GLU 58 HA -0.06 -0.02 0.44 -0.75 4.29 3.90 2jg6A1 GLU 58 HB2 0.18 0.16 0.15 -0.04 2.09 2.55 2jg6A1 GLU 58 HB3 0.17 -0.04 0.02 -0.04 1.99 2.10 2jg6A1 GLU 58 HG2 0.05 -0.07 0.02 -0.04 2.34 2.29 2jg6A1 GLU 58 HG3 0.08 0.17 0.07 -0.04 2.34 2.62 2jg6A1 ALA 59 H -0.31 0.41 -0.32 -0.55 8.40 7.64 2jg6A1 ALA 59 HA -1.12 0.05 0.50 -0.75 4.34 3.01 2jg6A1 ALA 59 HB3 -0.89 0.01 0.06 -0.04 1.41 0.56 2jg6A1 PHE 60 H -0.27 0.32 -0.35 -0.55 8.34 7.49 2jg6A1 PHE 60 HA -0.29 0.21 0.78 -0.75 4.62 4.57 2jg6A1 PHE 60 HB2 -1.01 0.11 0.05 -0.04 3.15 2.26 2jg6A1 PHE 60 HB3 -0.60 -0.10 0.12 -0.04 3.06 2.44 2jg6A1 PHE 60 HD2 -0.13 0.06 -0.03 -0.04 7.28 7.13 2jg6A1 PHE 60 HE2 0.00 -0.00 -0.06 -0.04 7.38 7.28 2jg6A1 PHE 60 HZ -0.01 -0.06 -0.03 -0.04 7.32 7.18 2jg6A1 TYR 61 H -0.38 0.32 -0.21 -0.55 8.29 7.47 2jg6A1 TYR 61 HA -0.05 0.09 0.30 -0.75 4.56 4.14 2jg6A1 TYR 61 HB2 -0.04 0.09 -0.32 -0.04 3.06 2.74 2jg6A1 TYR 61 HB3 -0.03 -0.07 0.18 -0.04 2.98 3.02 2jg6A1 TYR 61 HD2 -0.05 -0.01 -0.17 -0.04 7.15 6.88 2jg6A1 TYR 61 HE2 -0.06 0.00 -0.05 -0.04 6.85 6.70 2jg6A1 ASP 62 H 0.00 0.70 -0.11 -0.55 8.40 8.45 2jg6A1 ASP 62 HA 0.19 -0.01 0.28 -0.75 4.63 4.33 2jg6A1 ASP 62 HB2 0.10 -0.04 -0.35 -0.04 2.71 2.39 2jg6A1 ASP 62 HB3 0.13 0.04 0.13 -0.04 2.70 2.96 2jg6A1 PHE 63 H -0.11 0.40 -0.39 -0.55 8.34 7.69 2jg6A1 PHE 63 HA 0.23 0.12 0.20 -0.75 4.62 4.41 2jg6A1 PHE 63 HB2 0.13 0.09 -0.11 -0.04 3.15 3.21 2jg6A1 PHE 63 HB3 0.22 -0.06 0.14 -0.04 3.06 3.32 2jg6A1 PHE 63 HD2 -0.03 -0.04 -0.18 -0.04 7.28 6.99 2jg6A1 PHE 63 HE2 -0.13 -0.02 -0.21 -0.04 7.38 6.98 2jg6A1 PHE 63 HZ -0.03 -0.00 -0.12 -0.04 7.32 7.12 2jg6A1 GLU 64 H 0.13 0.49 -0.35 -0.55 8.60 8.33 2jg6A1 GLU 64 HA 0.00 0.00 0.63 -0.75 4.29 4.16 2jg6A1 GLU 64 HB2 0.01 0.00 0.20 -0.04 2.09 2.27 2jg6A1 GLU 64 HB3 -0.04 0.00 0.07 -0.04 1.99 1.98 2jg6A1 GLU 64 HG2 0.09 0.18 0.02 -0.04 2.34 2.59 2jg6A1 GLU 64 HG3 0.05 -0.03 0.06 -0.04 2.34 2.38 2jg6A1 PRO 65 HA -0.51 0.08 0.26 -0.51 4.44 3.76 2jg6A1 PRO 65 HB2 -0.68 0.00 0.07 -0.04 2.28 1.63 2jg6A1 PRO 65 HB3 -1.29 0.10 0.11 -0.04 2.02 0.90 2jg6A1 PRO 65 HG2 -1.78 -0.03 0.10 -0.04 2.03 0.28 2jg6A1 PRO 65 HG3 -1.58 0.14 0.12 -0.04 2.03 0.66 2jg6A1 PRO 65 HD2 -0.29 0.02 0.24 -0.04 3.68 3.62 2jg6A1 PRO 65 HD3 -0.20 0.36 0.45 -0.04 3.65 4.22 2jg6A1 GLU 66 H -0.18 0.11 -0.11 -0.55 8.60 7.87 2jg6A1 GLU 66 HA -0.12 0.12 0.39 -0.75 4.29 3.92 2jg6A1 GLU 66 HB2 -0.09 -0.05 0.03 -0.04 2.09 1.94 2jg6A1 GLU 66 HB3 -0.09 0.06 -0.02 -0.04 1.99 1.91 2jg6A1 GLU 66 HG2 -0.05 -0.06 0.04 -0.04 2.34 2.22 2jg6A1 GLU 66 HG3 -0.03 0.02 0.02 -0.04 2.34 2.30 2jg6A1 LYS 67 H -0.17 0.12 -0.33 -0.55 8.42 7.49 2jg6A1 LYS 67 HA -0.30 0.13 0.61 -0.75 4.32 4.01 2jg6A1 LYS 67 HB2 -0.29 0.09 0.08 -0.04 1.87 1.70 2jg6A1 LYS 67 HB3 -1.17 0.01 -0.01 -0.04 1.79 0.58 2jg6A1 LYS 67 HG2 -0.30 0.03 -0.04 -0.04 1.46 1.10 2jg6A1 LYS 67 HG3 -0.18 -0.12 -0.03 -0.04 1.46 1.09 2jg6A1 LYS 67 HD2 -0.08 0.06 0.05 -0.04 1.69 1.68 2jg6A1 LYS 67 HD3 -0.28 0.01 0.00 -0.04 1.68 1.38 2jg6A1 LYS 67 HE2 -0.09 0.01 -0.02 -0.04 2.99 2.85 2jg6A1 LYS 67 HE3 -0.06 -0.05 -0.00 -0.04 2.99 2.83 2jg6A1 VAL 68 H -0.08 0.54 -0.02 -0.55 8.24 8.12 2jg6A1 VAL 68 HA 0.16 0.03 0.36 -0.75 4.13 3.93 2jg6A1 VAL 68 HB -0.02 -0.00 -0.01 -0.04 2.12 2.05 2jg6A1 VAL 68 HG13 0.16 0.00 -0.18 -0.04 0.97 0.92 2jg6A1 VAL 68 HG23 0.16 -0.01 -0.11 -0.04 0.95 0.94 2jg6A1 ALA 69 H -0.12 0.59 -0.22 -0.55 8.40 8.11 2jg6A1 ALA 69 HA -0.05 0.08 0.27 -0.75 4.34 3.87 2jg6A1 ALA 69 HB3 -0.11 0.00 -0.10 -0.04 1.41 1.17 2jg6A1 GLN 70 H -0.07 0.25 -0.61 -0.55 8.47 7.49 2jg6A1 GLN 70 HA -0.03 0.08 0.58 -0.75 4.36 4.23 2jg6A1 GLN 70 HB2 -0.10 0.15 0.08 -0.04 2.15 2.23 2jg6A1 GLN 70 HB3 -0.05 -0.10 0.10 -0.04 2.02 1.93 2jg6A1 GLN 70 HG2 -0.07 0.06 -0.01 -0.04 2.40 2.33 2jg6A1 GLN 70 HG3 -0.08 -0.04 0.05 -0.04 2.39 2.27 2jg6A1 GLN 70 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 2jg6A1 GLN 70 HE22 -0.04 0.02 -0.10 -0.04 7.69 7.52 2jg6A1 MET 71 H 0.02 0.49 -0.24 -0.55 8.47 8.18 2jg6A1 MET 71 HA 0.04 -0.05 0.47 -0.75 4.52 4.22 2jg6A1 MET 71 HB2 0.09 0.12 0.11 -0.04 2.15 2.43 2jg6A1 MET 71 HB3 0.05 -0.12 0.06 -0.04 2.03 1.98 2jg6A1 MET 71 HG2 0.16 -0.08 0.04 -0.04 2.63 2.72 2jg6A1 MET 71 HG3 0.14 0.15 0.12 -0.04 2.56 2.93 2jg6A1 MET 71 HE3 -0.29 0.05 0.02 -0.04 2.10 1.84 2jg6A1 THR 72 H 0.01 -0.01 0.24 -0.55 8.28 7.97 2jg6A1 THR 72 HA 0.01 0.35 0.91 -0.75 4.39 4.91 2jg6A1 THR 72 HB 0.01 -0.10 0.20 -0.04 4.32 4.39 2jg6A1 THR 72 HG23 0.00 0.10 -0.08 -0.04 1.22 1.20 2jg6A1 ALA 73 H 0.01 0.26 0.17 -0.55 8.40 8.29 2jg6A1 ALA 73 HA 0.01 0.09 0.42 -0.75 4.34 4.11 2jg6A1 ALA 73 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 2jg6A1 GLN 74 H 0.00 0.07 -0.29 -0.55 8.47 7.70 2jg6A1 GLN 74 HA -0.01 0.11 0.42 -0.75 4.36 4.13 2jg6A1 GLN 74 HB2 -0.00 0.00 0.08 -0.04 2.15 2.19 2jg6A1 GLN 74 HB3 -0.01 0.00 0.04 -0.04 2.02 2.01 2jg6A1 GLN 74 HG2 -0.01 0.04 -0.08 -0.04 2.40 2.30 2jg6A1 GLN 74 HG3 -0.01 0.01 0.05 -0.04 2.39 2.40 2jg6A1 GLN 74 HE21 -0.00 0.02 -0.01 -0.04 6.97 6.94 2jg6A1 GLN 74 HE22 -0.01 0.01 -0.01 -0.04 7.69 7.64 2jg6A1 ASP 75 H -0.01 0.06 -0.12 -0.55 8.40 7.79 2jg6A1 ASP 75 HA -0.06 0.09 0.53 -0.75 4.63 4.44 2jg6A1 ASP 75 HB2 -0.02 0.11 0.17 -0.04 2.71 2.93 2jg6A1 ASP 75 HB3 -0.10 0.09 0.02 -0.04 2.70 2.67 2jg6A1 ILE 76 H -0.01 0.40 -0.14 -0.55 8.25 7.95 2jg6A1 ILE 76 HA -0.02 0.05 0.33 -0.75 4.18 3.78 2jg6A1 ILE 76 HB 0.02 0.03 0.11 -0.04 1.89 2.00 2jg6A1 ILE 76 HG12 0.03 0.12 -0.11 -0.04 1.49 1.50 2jg6A1 ILE 76 HG13 0.05 -0.03 -0.10 -0.04 1.21 1.08 2jg6A1 ILE 76 HG23 0.04 -0.01 -0.09 -0.04 0.93 0.83 2jg6A1 ILE 76 HD13 0.10 -0.00 -0.23 -0.04 0.88 0.70 2jg6A1 ASP 77 H -0.01 0.68 -0.12 -0.55 8.40 8.40 2jg6A1 ASP 77 HA -0.01 -0.02 0.38 -0.75 4.63 4.23 2jg6A1 ASP 77 HB2 -0.01 0.15 0.17 -0.04 2.71 2.98 2jg6A1 ASP 77 HB3 -0.01 -0.03 -0.02 -0.04 2.70 2.60 2jg6A1 ARG 78 H -0.03 0.39 -0.27 -0.55 8.46 7.99 2jg6A1 ARG 78 HA -0.02 0.02 0.45 -0.75 4.34 4.04 2jg6A1 ARG 78 HB2 -0.03 -0.02 0.13 -0.04 1.90 1.93 2jg6A1 ARG 78 HB3 -0.07 0.15 0.19 -0.04 1.80 2.03 2jg6A1 ARG 78 HG2 0.01 0.00 -0.21 -0.04 1.67 1.43 2jg6A1 ARG 78 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.61 2jg6A1 ARG 78 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.13 2jg6A1 ARG 78 HD3 -0.04 -0.04 0.00 -0.04 3.22 3.11 2jg6A1 LEU 79 H -0.07 0.51 -0.08 -0.55 8.37 8.19 2jg6A1 LEU 79 HA -0.01 0.02 0.35 -0.75 4.35 3.96 2jg6A1 LEU 79 HB2 -0.09 0.02 0.09 -0.04 1.64 1.61 2jg6A1 LEU 79 HB3 -0.16 -0.05 0.03 -0.04 1.64 1.42 2jg6A1 LEU 79 HG -0.28 0.16 0.03 -0.04 1.64 1.51 2jg6A1 LEU 79 HD13 -0.79 0.01 -0.07 -0.04 0.93 0.04 2jg6A1 LEU 79 HD23 -0.59 0.00 0.02 -0.04 0.89 0.28 2jg6A1 MET 80 H -0.00 0.44 -0.41 -0.55 8.47 7.95 2jg6A1 MET 80 HA 0.11 -0.02 0.40 -0.75 4.52 4.26 2jg6A1 MET 80 HB2 -0.03 0.21 0.07 -0.04 2.15 2.37 2jg6A1 MET 80 HB3 -0.04 -0.06 0.08 -0.04 2.03 1.96 2jg6A1 MET 80 HG2 0.03 0.18 -0.04 -0.04 2.63 2.77 2jg6A1 MET 80 HG3 0.01 -0.08 -0.03 -0.04 2.56 2.42 2jg6A1 MET 80 HE3 0.03 -0.00 0.01 -0.04 2.10 2.10 2jg6A1 THR 81 H -0.05 0.41 -0.48 -0.55 8.28 7.61 2jg6A1 THR 81 HA -0.46 0.15 0.62 -0.75 4.39 3.94 2jg6A1 THR 81 HB -0.12 -0.07 0.18 -0.04 4.32 4.27 2jg6A1 THR 81 HG23 -0.13 -0.02 -0.12 -0.04 1.22 0.91 2jg6A1 PHE 82 H 0.17 0.43 -0.14 -0.55 8.34 8.25 2jg6A1 PHE 82 HA -0.05 0.08 0.62 -0.75 4.62 4.52 2jg6A1 PHE 82 HB2 -0.09 -0.04 0.09 -0.04 3.15 3.07 2jg6A1 PHE 82 HB3 -0.04 0.04 0.13 -0.04 3.06 3.15 2jg6A1 PHE 82 HD2 -0.13 -0.04 -0.18 -0.04 7.28 6.89 2jg6A1 PHE 82 HE2 -0.12 -0.03 -0.05 -0.04 7.38 7.15 2jg6A1 PHE 82 HZ -0.10 -0.08 -0.09 -0.04 7.32 7.00 2jg6A1 PRO 83 HA -0.01 0.00 0.32 -0.51 4.44 4.24 2jg6A1 PRO 83 HB2 -0.29 -0.00 0.02 -0.04 2.28 1.96 2jg6A1 PRO 83 HB3 -0.14 -0.01 0.07 -0.04 2.02 1.91 2jg6A1 PRO 83 HG2 -0.30 -0.00 0.09 -0.04 2.03 1.78 2jg6A1 PRO 83 HG3 -0.18 0.08 0.10 -0.04 2.03 1.98 2jg6A1 PRO 83 HD2 -1.16 0.06 0.17 -0.04 3.68 2.71 2jg6A1 PRO 83 HD3 -0.38 0.22 0.32 -0.04 3.65 3.76 2jg6A1 ASN 84 H -0.01 0.13 0.17 -0.55 8.53 8.27 2jg6A1 ASN 84 HA -0.05 -0.01 0.31 -0.75 4.76 4.26 2jg6A1 ASN 84 HB2 -0.05 -0.06 -0.21 -0.04 2.88 2.51 2jg6A1 ASN 84 HB3 -0.03 0.12 0.02 -0.04 2.79 2.85 2jg6A1 ASN 84 HD21 -0.00 0.11 0.06 -0.04 7.03 7.16 2jg6A1 ASN 84 HD22 0.00 -0.05 0.09 -0.04 7.74 7.74 2jg6A1 ILE 85 H -0.13 0.33 -0.23 -0.55 8.25 7.67 2jg6A1 ILE 85 HA -0.35 0.13 0.55 -0.75 4.18 3.76 2jg6A1 ILE 85 HB -0.80 -0.07 0.02 -0.04 1.89 1.00 2jg6A1 ILE 85 HG12 0.09 0.21 -0.16 -0.04 1.49 1.59 2jg6A1 ILE 85 HG13 -0.24 -0.04 -0.47 -0.04 1.21 0.42 2jg6A1 ILE 85 HG23 -0.44 0.02 -0.30 -0.04 0.93 0.17 2jg6A1 ILE 85 HD13 -0.10 0.02 -0.08 -0.04 0.88 0.68 2jg6A1 VAL 86 H 0.04 0.15 0.04 -0.55 8.24 7.93 2jg6A1 VAL 86 HA -0.15 0.09 0.56 -0.75 4.13 3.87 2jg6A1 VAL 86 HB 0.14 0.02 0.11 -0.04 2.12 2.35 2jg6A1 VAL 86 HG13 0.09 -0.01 -0.13 -0.04 0.97 0.88 2jg6A1 VAL 86 HG23 0.08 0.02 -0.08 -0.04 0.95 0.92 2jg6A1 HIS 87 H -0.12 0.18 0.11 -0.55 8.41 8.03 2jg6A1 HIS 87 HA 0.07 0.14 0.44 -0.75 4.63 4.53 2jg6A1 HIS 87 HB2 0.03 -0.07 0.24 -0.04 3.26 3.42 2jg6A1 HIS 87 HB3 0.03 0.03 0.19 -0.04 3.20 3.41 2jg6A1 HIS 87 HD2 0.03 0.10 -0.10 -0.04 6.97 6.96 2jg6A1 HIS 87 HE1 -0.01 -0.17 -0.06 -0.04 7.75 7.46 2jg6A1 HIS 88 H 0.19 0.56 -0.18 -0.55 8.41 8.43 2jg6A1 HIS 88 HA 0.06 0.13 0.80 -0.75 4.63 4.87 2jg6A1 HIS 88 HB2 0.05 0.08 -0.08 -0.04 3.26 3.27 2jg6A1 HIS 88 HB3 0.02 0.04 0.12 -0.04 3.20 3.34 2jg6A1 HIS 88 HD2 0.09 0.08 -0.01 -0.04 6.97 7.08 2jg6A1 HIS 88 HE1 0.25 -0.00 -0.03 -0.04 7.75 7.92 2jg6A1 ARG 89 H -0.03 0.24 0.07 -0.55 8.46 8.19 2jg6A1 ARG 89 HA 0.08 0.11 0.17 -0.75 4.34 3.96 2jg6A1 ARG 89 HB2 0.02 0.10 0.07 -0.04 1.90 2.05 2jg6A1 ARG 89 HB3 0.01 -0.02 0.11 -0.04 1.80 1.85 2jg6A1 ARG 89 HG2 0.04 -0.01 -0.23 -0.04 1.67 1.43 2jg6A1 ARG 89 HG3 0.05 -0.02 0.00 -0.04 1.67 1.65 2jg6A1 ARG 89 HD2 0.02 0.06 -0.03 -0.04 3.22 3.22 2jg6A1 ARG 89 HD3 0.02 0.01 -0.03 -0.04 3.22 3.17 2jg6A1 LYS 90 H 0.13 0.11 -0.09 -0.55 8.42 8.01 2jg6A1 LYS 90 HA 0.07 0.08 0.45 -0.75 4.32 4.17 2jg6A1 LYS 90 HB2 0.49 -0.00 0.04 -0.04 1.87 2.36 2jg6A1 LYS 90 HB3 0.40 0.04 -0.00 -0.04 1.79 2.19 2jg6A1 LYS 90 HG2 0.11 -0.06 0.02 -0.04 1.46 1.49 2jg6A1 LYS 90 HG3 0.21 0.04 0.02 -0.04 1.46 1.69 2jg6A1 LYS 90 HD2 0.25 0.02 0.00 -0.04 1.69 1.92 2jg6A1 LYS 90 HD3 0.14 -0.00 -0.00 -0.04 1.68 1.77 2jg6A1 LYS 90 HE2 0.09 0.03 -0.01 -0.04 2.99 3.06 2jg6A1 LYS 90 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.01 2jg6A1 LYS 91 H 0.18 0.11 -0.29 -0.55 8.42 7.86 2jg6A1 LYS 91 HA -0.94 0.08 0.50 -0.75 4.32 3.21 2jg6A1 LYS 91 HB2 -0.15 0.08 0.14 -0.04 1.87 1.90 2jg6A1 LYS 91 HB3 -0.19 0.04 -0.03 -0.04 1.79 1.57 2jg6A1 LYS 91 HG2 -0.60 0.11 0.06 -0.04 1.46 1.00 2jg6A1 LYS 91 HG3 -1.02 -0.13 0.01 -0.04 1.46 0.28 2jg6A1 LYS 91 HD2 -0.28 -0.08 0.01 -0.04 1.69 1.30 2jg6A1 LYS 91 HD3 -0.12 0.02 0.07 -0.04 1.68 1.61 2jg6A1 LYS 91 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2jg6A1 LYS 91 HE3 -0.13 -0.13 -0.01 -0.04 2.99 2.69 2jg6A1 LEU 92 H 0.05 0.41 -0.12 -0.55 8.37 8.15 2jg6A1 LEU 92 HA 0.13 0.07 0.40 -0.75 4.35 4.20 2jg6A1 LEU 92 HB2 0.12 0.02 0.09 -0.04 1.64 1.84 2jg6A1 LEU 92 HB3 0.26 -0.02 -0.03 -0.04 1.64 1.81 2jg6A1 LEU 92 HG 0.15 0.11 0.02 -0.04 1.64 1.88 2jg6A1 LEU 92 HD13 0.13 -0.00 -0.18 -0.04 0.93 0.84 2jg6A1 LEU 92 HD23 0.32 0.02 -0.06 -0.04 0.89 1.13 2jg6A1 GLU 93 H 0.04 0.63 0.02 -0.55 8.60 8.74 2jg6A1 GLU 93 HA 0.06 0.01 0.43 -0.75 4.29 4.04 2jg6A1 GLU 93 HB2 0.03 0.06 0.11 -0.04 2.09 2.25 2jg6A1 GLU 93 HB3 0.04 -0.02 -0.02 -0.04 1.99 1.95 2jg6A1 GLU 93 HG2 0.04 -0.05 -0.00 -0.04 2.34 2.29 2jg6A1 GLU 93 HG3 0.05 0.10 0.05 -0.04 2.34 2.51 2jg6A1 ALA 94 H -0.10 0.44 -0.45 -0.55 8.40 7.74 2jg6A1 ALA 94 HA 0.03 -0.04 0.34 -0.75 4.34 3.92 2jg6A1 ALA 94 HB3 -0.10 0.09 0.02 -0.04 1.41 1.38 2jg6A1 ILE 95 H -0.10 0.42 -0.27 -0.55 8.25 7.75 2jg6A1 ILE 95 HA -0.10 0.00 0.34 -0.75 4.18 3.68 2jg6A1 ILE 95 HB -0.48 0.18 0.12 -0.04 1.89 1.67 2jg6A1 ILE 95 HG12 -0.22 -0.06 -0.00 -0.04 1.49 1.17 2jg6A1 ILE 95 HG13 -0.21 0.11 0.04 -0.04 1.21 1.10 2jg6A1 ILE 95 HG23 -0.44 -0.03 -0.13 -0.04 0.93 0.29 2jg6A1 ILE 95 HD13 -0.51 -0.01 -0.05 -0.04 0.88 0.26 2jg6A1 VAL 96 H 0.03 0.32 -0.25 -0.55 8.24 7.79 2jg6A1 VAL 96 HA 0.05 0.02 0.36 -0.75 4.13 3.81 2jg6A1 VAL 96 HB 0.05 0.09 0.11 -0.04 2.12 2.32 2jg6A1 VAL 96 HG13 0.02 0.05 -0.10 -0.04 0.97 0.90 2jg6A1 VAL 96 HG23 0.16 0.01 -0.03 -0.04 0.95 1.05 2jg6A1 ASN 97 H -0.00 0.46 -0.07 -0.55 8.53 8.36 2jg6A1 ASN 97 HA -0.05 0.02 0.44 -0.75 4.76 4.42 2jg6A1 ASN 97 HB2 0.00 -0.01 0.16 -0.04 2.88 3.00 2jg6A1 ASN 97 HB3 -0.02 0.31 0.08 -0.04 2.79 3.12 2jg6A1 ASN 97 HD21 0.04 -0.10 -0.08 -0.04 7.03 6.84 2jg6A1 ASN 97 HD22 0.04 -0.02 -0.20 -0.04 7.74 7.52 2jg6A1 GLN 98 H -0.06 0.70 -0.11 -0.55 8.47 8.45 2jg6A1 GLN 98 HA -0.88 -0.03 0.46 -0.75 4.36 3.16 2jg6A1 GLN 98 HB2 0.07 0.16 0.14 -0.04 2.15 2.49 2jg6A1 GLN 98 HB3 0.17 -0.09 -0.01 -0.04 2.02 2.05 2jg6A1 GLN 98 HG2 0.29 -0.10 0.03 -0.04 2.40 2.57 2jg6A1 GLN 98 HG3 0.02 0.06 0.12 -0.04 2.39 2.56 2jg6A1 GLN 98 HE21 -0.01 -0.02 -0.07 -0.04 6.97 6.83 2jg6A1 GLN 98 HE22 0.10 0.30 -0.00 -0.04 7.69 8.05 2jg6A1 ALA 99 H 0.03 0.59 -0.16 -0.55 8.40 8.32 2jg6A1 ALA 99 HA -0.64 -0.08 0.45 -0.75 4.34 3.31 2jg6A1 ALA 99 HB3 -0.13 0.06 0.04 -0.04 1.41 1.34 2jg6A1 GLN 100 H -0.14 0.61 -0.13 -0.55 8.47 8.27 2jg6A1 GLN 100 HA -0.09 -0.03 0.55 -0.75 4.36 4.03 2jg6A1 GLN 100 HB2 -0.09 0.16 0.18 -0.04 2.15 2.36 2jg6A1 GLN 100 HB3 -0.05 -0.06 0.07 -0.04 2.02 1.94 2jg6A1 GLN 100 HG2 -0.05 -0.02 0.11 -0.04 2.40 2.39 2jg6A1 GLN 100 HG3 -0.06 0.11 0.15 -0.04 2.39 2.54 2jg6A1 GLN 100 HE21 -0.01 -0.13 -0.00 -0.04 6.97 6.79 2jg6A1 GLN 100 HE22 -0.02 0.50 0.13 -0.04 7.69 8.26 2jg6A1 GLY 101 H -0.38 0.51 -0.25 -0.55 8.43 7.76 2jg6A1 GLY 101 HA2 -0.02 0.23 0.45 -0.51 4.01 4.16 2jg6A1 GLY 101 HA3 -0.62 0.00 0.21 -0.51 4.01 3.10 2jg6A1 TYR 102 H -0.29 0.65 -0.08 -0.55 8.29 8.02 2jg6A1 TYR 102 HA -0.20 -0.04 0.45 -0.75 4.56 4.01 2jg6A1 TYR 102 HB2 -0.58 0.04 0.11 -0.04 3.06 2.60 2jg6A1 TYR 102 HB3 -0.56 0.22 0.21 -0.04 2.98 2.81 2jg6A1 TYR 102 HD2 -0.78 0.08 -0.20 -0.04 7.15 6.21 2jg6A1 TYR 102 HE2 -0.02 0.05 -0.07 -0.04 6.85 6.77 2jg6A1 LEU 103 H -0.02 0.57 -0.19 -0.55 8.37 8.18 2jg6A1 LEU 103 HA 0.05 -0.06 0.42 -0.75 4.35 4.00 2jg6A1 LEU 103 HB2 -0.03 0.22 0.15 -0.04 1.64 1.95 2jg6A1 LEU 103 HB3 -0.00 -0.05 0.03 -0.04 1.64 1.58 2jg6A1 LEU 103 HG -0.08 0.25 0.02 -0.04 1.64 1.79 2jg6A1 LEU 103 HD13 -0.06 -0.00 -0.03 -0.04 0.93 0.79 2jg6A1 LEU 103 HD23 0.04 -0.06 -0.08 -0.04 0.89 0.74 2jg6A1 LYS 104 H -0.01 0.52 -0.20 -0.55 8.42 8.18 2jg6A1 LYS 104 HA 0.05 -0.00 0.44 -0.75 4.32 4.06 2jg6A1 LYS 104 HB2 0.15 0.18 0.24 -0.04 1.87 2.39 2jg6A1 LYS 104 HB3 0.25 -0.06 0.06 -0.04 1.79 2.00 2jg6A1 LYS 104 HG2 0.07 -0.09 0.05 -0.04 1.46 1.44 2jg6A1 LYS 104 HG3 0.03 0.14 0.09 -0.04 1.46 1.68 2jg6A1 LYS 104 HD2 0.11 0.26 0.06 -0.04 1.69 2.07 2jg6A1 LYS 104 HD3 0.10 -0.07 0.03 -0.04 1.68 1.70 2jg6A1 LYS 104 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2jg6A1 LYS 104 HE3 0.03 0.02 -0.06 -0.04 2.99 2.94 2jg6A1 ILE 105 H -0.13 0.63 -0.08 -0.55 8.25 8.11 2jg6A1 ILE 105 HA -0.38 0.05 0.47 -0.75 4.18 3.56 2jg6A1 ILE 105 HB -0.25 0.10 0.16 -0.04 1.89 1.85 2jg6A1 ILE 105 HG12 -1.81 -0.03 0.00 -0.04 1.49 -0.39 2jg6A1 ILE 105 HG13 -0.86 0.15 0.05 -0.04 1.21 0.51 2jg6A1 ILE 105 HG23 -0.36 -0.04 -0.23 -0.04 0.93 0.26 2jg6A1 ILE 105 HD13 -0.60 -0.02 -0.07 -0.04 0.88 0.15 2jg6A1 GLU 106 H -0.14 0.65 -0.15 -0.55 8.60 8.41 2jg6A1 GLU 106 HA 0.00 -0.14 0.11 -0.75 4.29 3.50 2jg6A1 GLU 106 HB2 -0.06 0.11 0.10 -0.04 2.09 2.19 2jg6A1 GLU 106 HB3 -0.02 0.09 0.02 -0.04 1.99 2.03 2jg6A1 GLU 106 HG2 -0.17 -0.19 -0.21 -0.04 2.34 1.73 2jg6A1 GLU 106 HG3 -0.62 0.21 0.01 -0.04 2.34 1.90 2jg6A1 GLN 107 H 0.01 0.54 -0.23 -0.55 8.47 8.23 2jg6A1 GLN 107 HA 0.03 0.02 0.56 -0.75 4.36 4.21 2jg6A1 GLN 107 HB2 0.05 0.13 0.19 -0.04 2.15 2.48 2jg6A1 GLN 107 HB3 0.05 -0.04 0.01 -0.04 2.02 1.99 2jg6A1 GLN 107 HG2 0.02 0.13 0.05 -0.04 2.40 2.55 2jg6A1 GLN 107 HG3 0.03 -0.05 0.01 -0.04 2.39 2.34 2jg6A1 GLN 107 HE21 0.02 -0.04 0.03 -0.04 6.97 6.94 2jg6A1 GLN 107 HE22 0.03 0.01 0.03 -0.04 7.69 7.71 2jg6A1 ALA 108 H 0.08 0.40 -0.19 -0.55 8.40 8.14 2jg6A1 ALA 108 HA 0.12 0.08 0.51 -0.75 4.34 4.29 2jg6A1 ALA 108 HB3 0.21 -0.01 0.10 -0.04 1.41 1.66 2jg6A1 TYR 109 H 0.16 0.35 -0.07 -0.55 8.29 8.18 2jg6A1 TYR 109 HA 0.08 0.20 0.88 -0.75 4.56 4.97 2jg6A1 TYR 109 HB2 0.19 -0.00 -0.14 -0.04 3.06 3.07 2jg6A1 TYR 109 HB3 0.13 -0.02 -0.09 -0.04 2.98 2.96 2jg6A1 TYR 109 HD2 0.15 0.05 -0.02 -0.04 7.15 7.29 2jg6A1 TYR 109 HE2 0.06 -0.04 -0.23 -0.04 6.85 6.60 2jg6A1 GLY 110 H 0.06 0.38 -0.02 -0.55 8.43 8.31 2jg6A1 GLY 110 HA2 0.00 0.12 0.43 -0.51 4.01 4.05 2jg6A1 GLY 110 HA3 -0.06 0.11 0.55 -0.51 4.01 4.10 2jg6A1 SER 111 H 0.10 0.42 -0.35 -0.55 8.46 8.08 2jg6A1 SER 111 HA 0.06 0.16 0.99 -0.75 4.49 4.95 2jg6A1 SER 111 HB2 0.06 0.15 -0.05 -0.04 3.95 4.06 2jg6A1 SER 111 HB3 0.08 0.10 0.10 -0.04 3.93 4.17 2jg6A1 PHE 112 H 0.06 0.20 0.13 -0.55 8.34 8.18 2jg6A1 PHE 112 HA -0.08 0.15 0.42 -0.75 4.62 4.35 2jg6A1 PHE 112 HB2 -0.90 0.09 0.11 -0.04 3.15 2.41 2jg6A1 PHE 112 HB3 -0.15 -0.09 0.12 -0.04 3.06 2.89 2jg6A1 PHE 112 HD2 0.02 0.04 -0.00 -0.04 7.28 7.30 2jg6A1 PHE 112 HE2 0.04 0.02 -0.17 -0.04 7.38 7.23 2jg6A1 PHE 112 HZ -0.00 0.03 -0.09 -0.04 7.32 7.22 2jg6A1 SER 113 H 0.24 0.02 -0.05 -0.55 8.46 8.12 2jg6A1 SER 113 HA 0.21 0.12 0.42 -0.75 4.49 4.49 2jg6A1 SER 113 HB2 0.30 -0.10 -0.10 -0.04 3.95 4.01 2jg6A1 SER 113 HB3 0.22 -0.09 0.12 -0.04 3.93 4.13 2jg6A1 LYS 114 H 0.22 0.02 -0.26 -0.55 8.42 7.85 2jg6A1 LYS 114 HA 0.28 0.07 0.31 -0.75 4.32 4.22 2jg6A1 LYS 114 HB2 0.22 0.05 0.10 -0.04 1.87 2.20 2jg6A1 LYS 114 HB3 0.24 0.07 0.01 -0.04 1.79 2.07 2jg6A1 LYS 114 HG2 0.09 0.05 0.00 -0.04 1.46 1.56 2jg6A1 LYS 114 HG3 0.11 -0.12 0.03 -0.04 1.46 1.44 2jg6A1 LYS 114 HD2 -0.03 0.05 0.04 -0.04 1.69 1.71 2jg6A1 LYS 114 HD3 -0.00 0.04 0.01 -0.04 1.68 1.69 2jg6A1 LYS 114 HE2 0.02 -0.07 0.01 -0.04 2.99 2.91 2jg6A1 LYS 114 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 2jg6A1 PHE 115 H 0.39 0.43 -0.26 -0.55 8.34 8.35 2jg6A1 PHE 115 HA -0.20 0.05 0.41 -0.75 4.62 4.12 2jg6A1 PHE 115 HB2 0.04 0.03 0.05 -0.04 3.15 3.23 2jg6A1 PHE 115 HB3 -0.14 0.10 0.15 -0.04 3.06 3.12 2jg6A1 PHE 115 HD2 -0.33 0.01 -0.17 -0.04 7.28 6.75 2jg6A1 PHE 115 HE2 -0.11 -0.00 -0.09 -0.04 7.38 7.14 2jg6A1 PHE 115 HZ 0.16 0.01 -0.12 -0.04 7.32 7.33 2jg6A1 LEU 116 H 0.03 0.50 -0.10 -0.55 8.37 8.26 2jg6A1 LEU 116 HA -0.06 0.03 0.38 -0.75 4.35 3.94 2jg6A1 LEU 116 HB2 -0.21 0.07 0.13 -0.04 1.64 1.59 2jg6A1 LEU 116 HB3 -0.31 -0.04 -0.05 -0.04 1.64 1.19 2jg6A1 LEU 116 HG -0.76 0.11 0.04 -0.04 1.64 0.99 2jg6A1 LEU 116 HD13 -0.30 -0.02 -0.09 -0.04 0.93 0.48 2jg6A1 LEU 116 HD23 -0.23 -0.01 -0.06 -0.04 0.89 0.54 2jg6A1 TRP 117 H 0.26 0.70 -0.05 -0.55 7.97 8.33 2jg6A1 TRP 117 HA -0.01 0.03 0.28 -0.75 4.62 4.17 2jg6A1 TRP 117 HB2 0.08 0.10 0.04 -0.04 3.23 3.42 2jg6A1 TRP 117 HB3 0.08 -0.07 -0.02 -0.04 3.23 3.17 2jg6A1 TRP 117 HD1 0.05 0.03 0.02 -0.04 7.22 7.29 2jg6A1 TRP 117 HE1 -0.20 0.39 0.13 -0.04 10.20 10.48 2jg6A1 TRP 117 HE3 0.04 -0.15 -0.30 -0.04 7.59 7.14 2jg6A1 TRP 117 HZ2 -0.69 -0.04 -0.19 -0.04 7.44 6.48 2jg6A1 TRP 117 HZ3 -0.03 -0.01 -0.44 -0.04 7.13 6.61 2jg6A1 TRP 117 HH2 -0.28 0.16 -0.25 -0.04 7.19 6.77 2jg6A1 SER 118 H 0.12 0.45 -0.54 -0.55 8.46 7.95 2jg6A1 SER 118 HA 0.05 -0.03 0.39 -0.75 4.49 4.15 2jg6A1 SER 118 HB2 -0.14 -0.08 0.09 -0.04 3.95 3.78 2jg6A1 SER 118 HB3 -0.02 0.18 0.14 -0.04 3.93 4.19 2jg6A1 TYR 119 H 0.13 0.56 -0.37 -0.55 8.29 8.06 2jg6A1 TYR 119 HA -0.11 0.04 0.39 -0.75 4.56 4.13 2jg6A1 TYR 119 HB2 -0.21 0.21 0.09 -0.04 3.06 3.12 2jg6A1 TYR 119 HB3 -0.13 -0.12 0.03 -0.04 2.98 2.72 2jg6A1 TYR 119 HD2 -0.21 0.10 0.09 -0.04 7.15 7.08 2jg6A1 TYR 119 HE2 -0.59 -0.01 -0.09 -0.04 6.85 6.12 2jg6A1 VAL 120 H 0.06 0.36 -0.35 -0.55 8.24 7.76 2jg6A1 VAL 120 HA 0.05 0.15 0.80 -0.75 4.13 4.38 2jg6A1 VAL 120 HB 0.08 0.17 0.20 -0.04 2.12 2.52 2jg6A1 VAL 120 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.79 2jg6A1 VAL 120 HG23 0.03 -0.04 -0.09 -0.04 0.95 0.81 2jg6A1 ASN 121 H 0.03 0.40 -0.26 -0.55 8.53 8.16 2jg6A1 ASN 121 HA 0.04 0.03 0.34 -0.75 4.76 4.41 2jg6A1 ASN 121 HB2 0.04 0.18 -0.06 -0.04 2.88 2.99 2jg6A1 ASN 121 HB3 0.02 -0.05 0.18 -0.04 2.79 2.90 2jg6A1 ASN 121 HD21 -0.01 -0.04 -0.09 -0.04 7.03 6.85 2jg6A1 ASN 121 HD22 0.01 0.06 -0.20 -0.04 7.74 7.57 2jg6A1 GLY 122 H 0.26 0.48 -0.26 -0.55 8.43 8.36 2jg6A1 GLY 122 HA2 0.30 -0.09 0.17 -0.51 4.01 3.88 2jg6A1 GLY 122 HA3 0.10 0.03 0.21 -0.51 4.01 3.84 2jg6A1 LYS 123 H 0.24 0.45 -0.42 -0.55 8.42 8.14 2jg6A1 LYS 123 HA 0.19 0.11 0.66 -0.75 4.32 4.53 2jg6A1 LYS 123 HB2 0.07 -0.01 0.10 -0.04 1.87 1.99 2jg6A1 LYS 123 HB3 0.04 -0.03 -0.19 -0.04 1.79 1.58 2jg6A1 LYS 123 HG2 0.06 0.06 -0.05 -0.04 1.46 1.48 2jg6A1 LYS 123 HG3 0.04 0.14 -0.22 -0.04 1.46 1.37 2jg6A1 LYS 123 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 2jg6A1 LYS 123 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.58 2jg6A1 LYS 123 HE2 -0.00 -0.09 -0.02 -0.04 2.99 2.84 2jg6A1 LYS 123 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2jg6A1 PRO 124 HA 0.15 0.18 0.41 -0.51 4.44 4.67 2jg6A1 PRO 124 HB2 -0.34 -0.10 -0.06 -0.04 2.28 1.74 2jg6A1 PRO 124 HB3 0.03 0.19 -0.06 -0.04 2.02 2.14 2jg6A1 PRO 124 HG2 0.30 0.01 0.06 -0.04 2.03 2.37 2jg6A1 PRO 124 HG3 0.42 0.10 0.05 -0.04 2.03 2.56 2jg6A1 PRO 124 HD2 0.15 0.06 0.18 -0.04 3.68 4.02 2jg6A1 PRO 124 HD3 0.24 0.10 0.18 -0.04 3.65 4.12 2jg6A1 LYS 125 H -0.01 0.67 0.33 -0.55 8.42 8.85 2jg6A1 LYS 125 HA -0.13 0.12 0.79 -0.75 4.32 4.35 2jg6A1 LYS 125 HB2 -0.05 0.08 0.17 -0.04 1.87 2.02 2jg6A1 LYS 125 HB3 -0.24 -0.10 0.26 -0.04 1.79 1.66 2jg6A1 LYS 125 HG2 -0.33 -0.02 -0.28 -0.04 1.46 0.79 2jg6A1 LYS 125 HG3 -0.17 0.05 0.00 -0.04 1.46 1.30 2jg6A1 LYS 125 HD2 -0.17 0.03 0.01 -0.04 1.69 1.53 2jg6A1 LYS 125 HD3 -0.83 -0.10 -0.04 -0.04 1.68 0.68 2jg6A1 LYS 125 HE2 -0.24 0.03 -0.06 -0.04 2.99 2.67 2jg6A1 LYS 125 HE3 -0.13 0.05 -0.02 -0.04 2.99 2.85 2jg6A1 ASP 126 H -0.23 0.26 0.05 -0.55 8.40 7.94 2jg6A1 ASP 126 HA -0.20 0.08 0.77 -0.75 4.63 4.52 2jg6A1 ASP 126 HB2 -0.35 0.10 0.07 -0.04 2.71 2.48 2jg6A1 ASP 126 HB3 -0.14 -0.00 0.18 -0.04 2.70 2.69 2jg6A1 LEU 127 H -0.28 0.60 0.30 -0.55 8.37 8.44 2jg6A1 LEU 127 HA -0.35 0.08 0.39 -0.75 4.35 3.72 2jg6A1 LEU 127 HB2 -0.86 0.07 0.10 -0.04 1.64 0.90 2jg6A1 LEU 127 HB3 -1.03 -0.06 0.08 -0.04 1.64 0.58 2jg6A1 LEU 127 HG -0.40 0.13 -0.05 -0.04 1.64 1.28 2jg6A1 LEU 127 HD13 -0.08 -0.03 -0.12 -0.04 0.93 0.65 2jg6A1 LEU 127 HD23 -0.54 -0.02 -0.12 -0.04 0.89 0.18 2jg6A1 GLN 128 H -0.18 0.10 -0.31 -0.55 8.47 7.52 2jg6A1 GLN 128 HA -0.05 0.06 0.22 -0.75 4.36 3.84 2jg6A1 GLN 128 HB2 -0.09 0.10 -0.24 -0.04 2.15 1.88 2jg6A1 GLN 128 HB3 -0.03 -0.06 0.13 -0.04 2.02 2.02 2jg6A1 GLN 128 HG2 -0.04 -0.00 -0.03 -0.04 2.40 2.29 2jg6A1 GLN 128 HG3 -0.10 0.21 -0.20 -0.04 2.39 2.26 2jg6A1 GLN 128 HE21 -0.02 -0.03 -0.00 -0.04 6.97 6.87 2jg6A1 GLN 128 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.64 2jg6A1 TYR 129 H -0.12 0.10 -0.30 -0.55 8.29 7.42 2jg6A1 TYR 129 HA 0.02 0.06 0.42 -0.75 4.56 4.31 2jg6A1 TYR 129 HB2 0.05 0.12 -0.23 -0.04 3.06 2.96 2jg6A1 TYR 129 HB3 0.04 -0.06 -0.15 -0.04 2.98 2.76 2jg6A1 TYR 129 HD2 0.07 0.09 -0.08 -0.04 7.15 7.19 2jg6A1 TYR 129 HE2 0.10 0.02 -0.03 -0.04 6.85 6.90 2jg6A1 GLU 130 H 0.11 0.03 0.24 -0.55 8.60 8.43 2jg6A1 GLU 130 HA -0.06 0.03 0.97 -0.75 4.29 4.48 2jg6A1 GLU 130 HB2 -0.18 -0.01 0.11 -0.04 2.09 1.97 2jg6A1 GLU 130 HB3 -0.34 -0.02 0.07 -0.04 1.99 1.67 2jg6A1 GLU 130 HG2 -0.03 0.01 -0.05 -0.04 2.34 2.22 2jg6A1 GLU 130 HG3 0.01 0.17 -0.17 -0.04 2.34 2.31 2jg6A1 HIS 131 H 0.05 0.08 0.21 -0.55 8.41 8.20 2jg6A1 HIS 131 HA -0.01 0.21 0.89 -0.75 4.63 4.97 2jg6A1 HIS 131 HB2 -0.02 -0.04 0.05 -0.04 3.26 3.20 2jg6A1 HIS 131 HB3 -0.02 -0.01 0.07 -0.04 3.20 3.19 2jg6A1 HIS 131 HD2 0.02 0.02 0.00 -0.04 6.97 6.96 2jg6A1 HIS 131 HE1 0.01 0.04 -0.04 -0.04 7.75 7.71 2jg6A1 ALA 132 H 0.02 0.18 0.10 -0.55 8.40 8.15 2jg6A1 ALA 132 HA -0.12 0.16 0.39 -0.75 4.34 4.01 2jg6A1 ALA 132 HB3 -0.11 0.04 0.07 -0.04 1.41 1.36 2jg6A1 SER 133 H 0.01 0.01 -0.25 -0.55 8.46 7.68 2jg6A1 SER 133 HA -0.04 0.18 0.51 -0.75 4.49 4.38 2jg6A1 SER 133 HB2 -0.04 0.06 0.07 -0.04 3.95 4.00 2jg6A1 SER 133 HB3 -0.03 -0.00 0.06 -0.04 3.93 3.92 2jg6A1 ASP 134 H -0.05 0.30 -0.41 -0.55 8.40 7.70 2jg6A1 ASP 134 HA -0.03 0.07 0.57 -0.75 4.63 4.48 2jg6A1 ASP 134 HB2 -0.20 0.15 0.10 -0.04 2.71 2.72 2jg6A1 ASP 134 HB3 0.07 0.04 0.06 -0.04 2.70 2.84 2jg6A1 ARG 135 H -0.27 0.30 -0.37 -0.55 8.46 7.56 2jg6A1 ARG 135 HA -0.81 -0.03 0.25 -0.75 4.34 2.99 2jg6A1 ARG 135 HB2 -0.09 0.09 0.16 -0.04 1.90 2.02 2jg6A1 ARG 135 HB3 0.02 0.06 0.02 -0.04 1.80 1.86 2jg6A1 ARG 135 HG2 -0.86 -0.05 0.00 -0.04 1.67 0.73 2jg6A1 ARG 135 HG3 -0.32 -0.00 0.12 -0.04 1.67 1.43 2jg6A1 ARG 135 HD2 -0.01 -0.02 0.07 -0.04 3.22 3.21 2jg6A1 ARG 135 HD3 0.26 -0.02 0.03 -0.04 3.22 3.45 2jg6A1 ILE 136 H 0.13 0.08 0.19 -0.55 8.25 8.10 2jg6A1 ILE 136 HA -0.06 0.18 0.82 -0.75 4.18 4.36 2jg6A1 ILE 136 HB -0.15 -0.10 0.20 -0.04 1.89 1.80 2jg6A1 ILE 136 HG12 0.29 0.04 0.08 -0.04 1.49 1.86 2jg6A1 ILE 136 HG13 -0.18 -0.06 -0.22 -0.04 1.21 0.71 2jg6A1 ILE 136 HG23 0.03 0.05 0.03 -0.04 0.93 0.99 2jg6A1 ILE 136 HD13 0.09 0.05 -0.02 -0.04 0.88 0.96 2jg6A1 THR 137 H -0.23 0.09 0.18 -0.55 8.28 7.78 2jg6A1 THR 137 HA -0.20 0.31 1.02 -0.75 4.39 4.77 2jg6A1 THR 137 HB -0.07 -0.04 0.12 -0.04 4.32 4.28 2jg6A1 THR 137 HG23 -0.01 0.03 -0.15 -0.04 1.22 1.04 2jg6A1 VAL 138 H -0.53 0.19 0.15 -0.55 8.24 7.49 2jg6A1 VAL 138 HA -0.49 0.10 0.48 -0.75 4.13 3.46 2jg6A1 VAL 138 HB -0.14 0.07 -0.28 -0.04 2.12 1.74 2jg6A1 VAL 138 HG13 -0.10 -0.00 -0.15 -0.04 0.97 0.67 2jg6A1 VAL 138 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.83 2jg6A1 ASP 139 H 0.12 0.18 0.15 -0.55 8.40 8.30 2jg6A1 ASP 139 HA 0.02 0.22 0.45 -0.75 4.63 4.57 2jg6A1 ASP 139 HB2 0.13 -0.01 0.22 -0.04 2.71 3.01 2jg6A1 ASP 139 HB3 0.19 0.18 -0.12 -0.04 2.70 2.91 2jg6A1 ASP 140 H 0.08 0.25 0.17 -0.55 8.40 8.34 2jg6A1 ASP 140 HA 0.05 0.11 0.41 -0.75 4.63 4.43 2jg6A1 ASP 140 HB2 0.04 0.05 0.14 -0.04 2.71 2.90 2jg6A1 ASP 140 HB3 0.05 0.02 0.15 -0.04 2.70 2.89 2jg6A1 THR 141 H 0.13 0.12 -0.02 -0.55 8.28 7.96 2jg6A1 THR 141 HA 0.10 0.14 0.43 -0.75 4.39 4.30 2jg6A1 THR 141 HB 0.22 -0.07 0.07 -0.04 4.32 4.50 2jg6A1 THR 141 HG23 0.11 0.05 -0.10 -0.04 1.22 1.24 2jg6A1 ALA 142 H 0.16 0.04 -0.26 -0.55 8.40 7.79 2jg6A1 ALA 142 HA -0.08 0.12 0.29 -0.75 4.34 3.92 2jg6A1 ALA 142 HB3 0.16 0.01 0.02 -0.04 1.41 1.55 2jg6A1 THR 143 H 0.06 0.33 -0.30 -0.55 8.28 7.83 2jg6A1 THR 143 HA 0.02 -0.05 0.47 -0.75 4.39 4.07 2jg6A1 THR 143 HB 0.03 0.14 0.21 -0.04 4.32 4.66 2jg6A1 THR 143 HG23 0.01 -0.01 -0.05 -0.04 1.22 1.14 2jg6A1 GLN 144 H 0.04 0.56 -0.03 -0.55 8.47 8.49 2jg6A1 GLN 144 HA 0.04 0.01 0.44 -0.75 4.36 4.10 2jg6A1 GLN 144 HB2 0.06 0.02 0.14 -0.04 2.15 2.33 2jg6A1 GLN 144 HB3 0.11 0.09 0.14 -0.04 2.02 2.32 2jg6A1 GLN 144 HG2 0.08 0.02 -0.01 -0.04 2.40 2.46 2jg6A1 GLN 144 HG3 0.14 -0.01 -0.10 -0.04 2.39 2.38 2jg6A1 GLN 144 HE21 0.04 0.01 0.00 -0.04 6.97 6.98 2jg6A1 GLN 144 HE22 0.07 -0.01 0.02 -0.04 7.69 7.73 2jg6A1 LEU 145 H -0.06 0.63 -0.10 -0.55 8.37 8.29 2jg6A1 LEU 145 HA -0.30 0.04 0.43 -0.75 4.35 3.77 2jg6A1 LEU 145 HB2 -0.70 0.04 0.07 -0.04 1.64 1.01 2jg6A1 LEU 145 HB3 -0.26 0.03 0.10 -0.04 1.64 1.46 2jg6A1 LEU 145 HG -0.31 -0.01 -0.24 -0.04 1.64 1.04 2jg6A1 LEU 145 HD13 -0.78 -0.01 -0.01 -0.04 0.93 0.09 2jg6A1 LEU 145 HD23 -0.39 -0.00 -0.07 -0.04 0.89 0.39 2jg6A1 SER 146 H -0.07 0.60 -0.17 -0.55 8.46 8.28 2jg6A1 SER 146 HA -0.07 0.05 0.40 -0.75 4.49 4.12 2jg6A1 SER 146 HB2 -0.02 -0.04 -0.11 -0.04 3.95 3.73 2jg6A1 SER 146 HB3 -0.01 0.10 0.18 -0.04 3.93 4.17 2jg6A1 LYS 147 H 0.01 0.53 -0.10 -0.55 8.42 8.30 2jg6A1 LYS 147 HA 0.03 -0.01 0.44 -0.75 4.32 4.02 2jg6A1 LYS 147 HB2 0.03 0.13 0.20 -0.04 1.87 2.19 2jg6A1 LYS 147 HB3 0.03 -0.03 0.01 -0.04 1.79 1.76 2jg6A1 LYS 147 HG2 0.02 -0.06 0.05 -0.04 1.46 1.42 2jg6A1 LYS 147 HG3 0.02 0.17 0.08 -0.04 1.46 1.68 2jg6A1 LYS 147 HD2 0.02 0.01 0.00 -0.04 1.69 1.69 2jg6A1 LYS 147 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 2jg6A1 LYS 147 HE2 0.02 -0.04 -0.08 -0.04 2.99 2.84 2jg6A1 LYS 147 HE3 0.02 0.02 -0.04 -0.04 2.99 2.96 2jg6A1 ASP 148 H 0.05 0.64 -0.11 -0.55 8.40 8.43 2jg6A1 ASP 148 HA 0.13 0.01 0.41 -0.75 4.63 4.42 2jg6A1 ASP 148 HB2 0.16 0.05 0.15 -0.04 2.71 3.03 2jg6A1 ASP 148 HB3 0.37 -0.04 0.01 -0.04 2.70 3.00 2jg6A1 LEU 149 H 0.03 0.74 -0.09 -0.55 8.37 8.50 2jg6A1 LEU 149 HA 0.11 0.01 0.47 -0.75 4.35 4.18 2jg6A1 LEU 149 HB2 -0.14 0.16 0.13 -0.04 1.64 1.74 2jg6A1 LEU 149 HB3 -0.57 -0.11 -0.01 -0.04 1.64 0.91 2jg6A1 LEU 149 HG -0.18 0.13 0.02 -0.04 1.64 1.57 2jg6A1 LEU 149 HD13 -0.40 -0.02 -0.09 -0.04 0.93 0.37 2jg6A1 LEU 149 HD23 -0.67 -0.02 -0.05 -0.04 0.89 0.11 2jg6A1 LYS 150 H 0.08 0.52 -0.22 -0.55 8.42 8.24 2jg6A1 LYS 150 HA 0.17 0.14 0.36 -0.75 4.32 4.23 2jg6A1 LYS 150 HB2 0.06 0.03 0.11 -0.04 1.87 2.03 2jg6A1 LYS 150 HB3 0.06 0.16 0.15 -0.04 1.79 2.11 2jg6A1 LYS 150 HG2 0.06 -0.01 -0.05 -0.04 1.46 1.42 2jg6A1 LYS 150 HG3 0.07 0.01 0.05 -0.04 1.46 1.55 2jg6A1 LYS 150 HD2 0.03 -0.07 -0.02 -0.04 1.69 1.60 2jg6A1 LYS 150 HD3 0.03 0.03 -0.02 -0.04 1.68 1.68 2jg6A1 LYS 150 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 2jg6A1 LYS 150 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2jg6A1 GLN 151 H 0.08 0.38 -0.39 -0.55 8.47 8.00 2jg6A1 GLN 151 HA -0.01 0.01 0.39 -0.75 4.36 4.00 2jg6A1 GLN 151 HB2 -0.11 0.24 0.12 -0.04 2.15 2.36 2jg6A1 GLN 151 HB3 -0.21 -0.06 0.06 -0.04 2.02 1.77 2jg6A1 GLN 151 HG2 0.01 0.15 0.06 -0.04 2.40 2.59 2jg6A1 GLN 151 HG3 -0.03 -0.06 0.02 -0.04 2.39 2.29 2jg6A1 GLN 151 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.86 2jg6A1 GLN 151 HE22 0.01 0.02 -0.04 -0.04 7.69 7.64 2jg6A1 TYR 152 H 0.29 0.42 -0.33 -0.55 8.29 8.12 2jg6A1 TYR 152 HA 0.08 0.14 0.83 -0.75 4.56 4.86 2jg6A1 TYR 152 HB2 0.35 0.04 0.10 -0.04 3.06 3.51 2jg6A1 TYR 152 HB3 0.15 -0.03 0.21 -0.04 2.98 3.26 2jg6A1 TYR 152 HD2 0.06 0.06 -0.00 -0.04 7.15 7.23 2jg6A1 TYR 152 HE2 0.18 -0.01 -0.08 -0.04 6.85 6.90 2jg6A1 GLY 153 H 0.19 0.46 -0.27 -0.55 8.43 8.26 2jg6A1 GLY 153 HA2 0.08 0.02 0.25 -0.51 4.01 3.85 2jg6A1 GLY 153 HA3 0.05 0.09 0.56 -0.51 4.01 4.19 2jg6A1 PHE 154 H 0.50 0.28 -0.11 -0.55 8.34 8.45 2jg6A1 PHE 154 HA 0.07 0.02 0.31 -0.75 4.62 4.27 2jg6A1 PHE 154 HB2 0.07 -0.02 -0.27 -0.04 3.15 2.89 2jg6A1 PHE 154 HB3 0.05 -0.01 -0.12 -0.04 3.06 2.94 2jg6A1 PHE 154 HD2 0.09 0.11 -0.03 -0.04 7.28 7.40 2jg6A1 PHE 154 HE2 0.04 0.02 -0.13 -0.04 7.38 7.27 2jg6A1 PHE 154 HZ -0.09 -0.07 -0.14 -0.04 7.32 6.98 2jg6A1 LYS 155 H 0.16 0.23 0.15 -0.55 8.42 8.40 2jg6A1 LYS 155 HA 0.15 0.13 0.77 -0.75 4.32 4.62 2jg6A1 LYS 155 HB2 0.16 0.00 0.06 -0.04 1.87 2.05 2jg6A1 LYS 155 HB3 0.29 -0.08 0.04 -0.04 1.79 2.00 2jg6A1 LYS 155 HG2 0.11 0.09 -0.15 -0.04 1.46 1.48 2jg6A1 LYS 155 HG3 0.09 0.21 -0.23 -0.04 1.46 1.49 2jg6A1 LYS 155 HD2 0.12 -0.03 -0.06 -0.04 1.69 1.68 2jg6A1 LYS 155 HD3 0.14 -0.07 -0.02 -0.04 1.68 1.69 2jg6A1 LYS 155 HE2 0.06 0.05 -0.04 -0.04 2.99 3.02 2jg6A1 LYS 155 HE3 0.07 -0.06 -0.03 -0.04 2.99 2.93 2jg6A1 PHE 156 H 0.12 0.14 0.09 -0.55 8.34 8.13 2jg6A1 PHE 156 HA 0.02 -0.03 0.30 -0.75 4.62 4.15 2jg6A1 PHE 156 HB2 0.01 0.10 -0.33 -0.04 3.15 2.89 2jg6A1 PHE 156 HB3 -0.01 0.10 0.30 -0.04 3.06 3.41 2jg6A1 PHE 156 HD2 -0.00 0.04 0.00 -0.04 7.28 7.27 2jg6A1 PHE 156 HE2 -0.04 0.00 -0.05 -0.04 7.38 7.25 2jg6A1 PHE 156 HZ 0.15 -0.05 -0.08 -0.04 7.32 7.29 2jg6A1 LEU 157 H 0.07 0.10 -0.43 -0.55 8.37 7.56 2jg6A1 LEU 157 HA 0.04 0.14 0.77 -0.75 4.35 4.54 2jg6A1 LEU 157 HB2 0.07 -0.00 -0.12 -0.04 1.64 1.55 2jg6A1 LEU 157 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.54 2jg6A1 LEU 157 HG 0.11 0.14 -0.55 -0.04 1.64 1.30 2jg6A1 LEU 157 HD13 0.13 -0.02 -0.13 -0.04 0.93 0.86 2jg6A1 LEU 157 HD23 -0.04 0.03 -0.07 -0.04 0.89 0.77 2jg6A1 GLY 158 H -0.01 0.12 -0.11 -0.55 8.43 7.88 2jg6A1 GLY 158 HA2 -0.01 0.20 0.45 -0.51 4.01 4.14 2jg6A1 GLY 158 HA3 -0.03 0.02 0.30 -0.51 4.01 3.79 2jg6A1 PRO 159 HA 0.02 0.18 0.29 -0.51 4.44 4.41 2jg6A1 PRO 159 HB2 0.00 0.00 0.08 -0.04 2.28 2.32 2jg6A1 PRO 159 HB3 0.02 0.01 0.04 -0.04 2.02 2.05 2jg6A1 PRO 159 HG2 -0.00 0.08 0.10 -0.04 2.03 2.16 2jg6A1 PRO 159 HG3 0.00 0.13 0.14 -0.04 2.03 2.26 2jg6A1 PRO 159 HD2 -0.01 0.09 0.20 -0.04 3.68 3.91 2jg6A1 PRO 159 HD3 -0.01 0.20 0.20 -0.04 3.65 4.00 2jg6A1 VAL 160 H 0.00 0.14 -0.12 -0.55 8.24 7.71 2jg6A1 VAL 160 HA 0.04 0.22 0.46 -0.75 4.13 4.10 2jg6A1 VAL 160 HB -0.02 -0.05 0.07 -0.04 2.12 2.08 2jg6A1 VAL 160 HG13 -0.02 0.06 -0.05 -0.04 0.97 0.92 2jg6A1 VAL 160 HG23 -0.04 0.01 -0.02 -0.04 0.95 0.85 2jg6A1 THR 161 H 0.01 0.03 -0.31 -0.55 8.28 7.47 2jg6A1 THR 161 HA 0.03 0.07 0.40 -0.75 4.39 4.14 2jg6A1 THR 161 HB 0.02 0.01 0.03 -0.04 4.32 4.34 2jg6A1 THR 161 HG23 0.04 0.07 -0.10 -0.04 1.22 1.19 2jg6A1 VAL 162 H 0.02 0.63 -0.20 -0.55 8.24 8.15 2jg6A1 VAL 162 HA 0.03 0.05 0.42 -0.75 4.13 3.88 2jg6A1 VAL 162 HB -0.01 0.07 0.07 -0.04 2.12 2.20 2jg6A1 VAL 162 HG13 -0.10 -0.03 -0.12 -0.04 0.97 0.69 2jg6A1 VAL 162 HG23 -0.08 0.02 -0.13 -0.04 0.95 0.73 2jg6A1 PHE 163 H 0.17 0.65 -0.15 -0.55 8.34 8.45 2jg6A1 PHE 163 HA -0.11 -0.05 0.37 -0.75 4.62 4.08 2jg6A1 PHE 163 HB2 0.01 -0.13 0.12 -0.04 3.15 3.12 2jg6A1 PHE 163 HB3 0.02 0.33 0.17 -0.04 3.06 3.54 2jg6A1 PHE 163 HD2 0.12 -0.06 -0.23 -0.04 7.28 7.06 2jg6A1 PHE 163 HE2 0.24 0.07 -0.17 -0.04 7.38 7.48 2jg6A1 PHE 163 HZ 0.21 0.03 -0.16 -0.04 7.32 7.37 2jg6A1 SER 164 H 0.18 0.53 -0.16 -0.55 8.46 8.46 2jg6A1 SER 164 HA 0.17 0.00 0.42 -0.75 4.49 4.33 2jg6A1 SER 164 HB2 0.07 0.00 0.20 -0.04 3.95 4.18 2jg6A1 SER 164 HB3 0.05 0.00 0.04 -0.04 3.93 3.98 2jg6A1 PHE 165 H 0.11 0.58 -0.14 -0.55 8.34 8.33 2jg6A1 PHE 165 HA -0.12 0.02 0.44 -0.75 4.62 4.21 2jg6A1 PHE 165 HB2 -0.09 0.02 0.07 -0.04 3.15 3.11 2jg6A1 PHE 165 HB3 -0.15 0.12 0.18 -0.04 3.06 3.17 2jg6A1 PHE 165 HD2 -0.17 0.03 -0.15 -0.04 7.28 6.95 2jg6A1 PHE 165 HE2 -0.16 0.02 -0.06 -0.04 7.38 7.13 2jg6A1 PHE 165 HZ -0.10 -0.02 -0.06 -0.04 7.32 7.09 2jg6A1 LEU 166 H -0.28 0.65 -0.09 -0.55 8.37 8.11 2jg6A1 LEU 166 HA -0.86 0.00 0.39 -0.75 4.35 3.13 2jg6A1 LEU 166 HB2 -0.92 0.13 0.12 -0.04 1.64 0.93 2jg6A1 LEU 166 HB3 -1.27 -0.06 -0.08 -0.04 1.64 0.19 2jg6A1 LEU 166 HG -0.34 0.18 -0.01 -0.04 1.64 1.42 2jg6A1 LEU 166 HD13 -0.74 -0.03 -0.14 -0.04 0.93 -0.02 2jg6A1 LEU 166 HD23 -0.54 0.00 -0.09 -0.04 0.89 0.22 2jg6A1 GLU 167 H -0.45 0.45 -0.21 -0.55 8.60 7.84 2jg6A1 GLU 167 HA -0.46 0.21 0.50 -0.75 4.29 3.79 2jg6A1 GLU 167 HB2 -0.04 0.12 0.15 -0.04 2.09 2.27 2jg6A1 GLU 167 HB3 -0.38 -0.04 -0.02 -0.04 1.99 1.51 2jg6A1 GLU 167 HG2 -0.11 -0.06 -0.08 -0.04 2.34 2.05 2jg6A1 GLU 167 HG3 -0.46 0.11 0.00 -0.04 2.34 1.94 2jg6A1 ALA 168 H -0.32 0.47 -0.09 -0.55 8.40 7.91 2jg6A1 ALA 168 HA -0.56 -0.05 0.46 -0.75 4.34 3.44 2jg6A1 ALA 168 HB3 0.02 0.00 0.10 -0.04 1.41 1.49 2jg6A1 ALA 169 H -0.65 0.61 -0.11 -0.55 8.40 7.70 2jg6A1 ALA 169 HA -0.25 0.15 0.53 -0.75 4.34 4.01 2jg6A1 ALA 169 HB3 -0.75 -0.03 0.08 -0.04 1.41 0.67 2jg6A1 GLY 170 H -0.49 0.26 -0.56 -0.55 8.43 7.10 2jg6A1 GLY 170 HA2 -0.28 0.21 0.12 -0.51 4.01 3.55 2jg6A1 GLY 170 HA3 -0.14 0.07 -0.25 -0.51 4.01 3.19 2jg6A1 LEU 171 H -0.62 0.11 -0.34 -0.55 8.37 6.97 2jg6A1 LEU 171 HA -0.82 0.07 0.44 -0.75 4.35 3.29 2jg6A1 LEU 171 HB2 -0.82 -0.03 0.05 -0.04 1.64 0.80 2jg6A1 LEU 171 HB3 -0.70 -0.04 -0.10 -0.04 1.64 0.75 2jg6A1 LEU 171 HG -3.00 0.03 -0.12 -0.04 1.64 -1.49 2jg6A1 LEU 171 HD13 -1.08 0.02 -0.14 -0.04 0.93 -0.30 2jg6A1 LEU 171 HD23 -0.89 -0.04 -0.24 -0.04 0.89 -0.32 2jg6A1 TYR 172 H -0.38 0.49 -0.16 -0.55 8.29 7.69 2jg6A1 TYR 172 HA -0.27 0.23 0.74 -0.75 4.56 4.51 2jg6A1 TYR 172 HB2 -0.47 -0.09 -0.31 -0.04 3.06 2.15 2jg6A1 TYR 172 HB3 -0.33 0.00 -0.20 -0.04 2.98 2.41 2jg6A1 TYR 172 HD2 -0.59 0.13 -0.21 -0.04 7.15 6.45 2jg6A1 TYR 172 HE2 -0.14 -0.02 -0.09 -0.04 6.85 6.55 2jg6A1 ASP 173 H -0.16 0.67 0.13 -0.55 8.40 8.50 2jg6A1 ASP 173 HA -0.18 0.22 0.94 -0.75 4.63 4.86 2jg6A1 ASP 173 HB2 0.10 0.18 0.01 -0.04 2.71 2.95 2jg6A1 ASP 173 HB3 -0.05 -0.12 0.18 -0.04 2.70 2.66 2jg6A1 ALA 174 H -0.42 0.30 0.06 -0.55 8.40 7.79 2jg6A1 ALA 174 HA 0.06 0.11 0.81 -0.75 4.34 4.57 2jg6A1 ALA 174 HB3 0.25 0.00 0.02 -0.04 1.41 1.65 2jg6A1 HIS 175 H 0.07 0.09 -0.15 -0.55 8.41 7.89 2jg6A1 HIS 175 HA 0.40 0.04 0.51 -0.75 4.63 4.82 2jg6A1 HIS 175 HB2 0.06 0.01 0.01 -0.04 3.26 3.30 2jg6A1 HIS 175 HB3 0.13 0.05 -0.10 -0.04 3.20 3.24 2jg6A1 HIS 175 HD2 -0.13 -0.02 0.05 -0.04 6.97 6.82 2jg6A1 HIS 175 HE1 -0.55 0.18 -0.02 -0.04 7.75 7.31 2jg6A1 LEU 176 H 0.25 0.02 0.08 -0.55 8.37 8.18 2jg6A1 LEU 176 HA 0.15 0.22 0.27 -0.75 4.35 4.24 2jg6A1 LEU 176 HB2 0.07 -0.09 -0.05 -0.04 1.64 1.53 2jg6A1 LEU 176 HB3 0.03 0.06 -0.12 -0.04 1.64 1.58 2jg6A1 LEU 176 HG 0.06 0.03 -0.03 -0.04 1.64 1.65 2jg6A1 LEU 176 HD13 -0.02 0.00 -0.23 -0.04 0.93 0.63 2jg6A1 LEU 176 HD23 0.07 0.01 -0.54 -0.04 0.89 0.38 2jg6A1 LYS 177 H 0.04 0.38 0.27 -0.55 8.42 8.56 2jg6A1 LYS 177 HA 0.04 0.11 0.24 -0.75 4.32 3.95 2jg6A1 LYS 177 HB2 0.01 0.11 0.08 -0.04 1.87 2.03 2jg6A1 LYS 177 HB3 -0.01 -0.11 0.15 -0.04 1.79 1.78 2jg6A1 LYS 177 HG2 -0.00 -0.01 -0.23 -0.04 1.46 1.18 2jg6A1 LYS 177 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 2jg6A1 LYS 177 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2jg6A1 LYS 177 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.65 2jg6A1 LYS 177 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 2jg6A1 LYS 177 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.90 2jg6A1 ASP 178 H 0.01 -0.01 -0.27 -0.55 8.40 7.58 2jg6A1 ASP 178 HA 0.01 0.26 0.69 -0.75 4.63 4.83 2jg6A1 ASP 178 HB2 -0.00 -0.07 0.03 -0.04 2.71 2.63 2jg6A1 ASP 178 HB3 0.00 -0.00 0.14 -0.04 2.70 2.80 2jg6A1 CYS 179 H 0.06 0.55 -0.38 -0.55 8.50 8.18 2jg6A1 CYS 179 HA 0.07 0.09 0.67 -0.75 4.58 4.65 2jg6A1 CYS 179 HB2 0.18 -0.20 0.09 -0.04 2.97 3.00 2jg6A1 CYS 179 HB3 0.16 0.16 0.07 -0.04 2.97 3.32 2jg6A1 PRO 180 HA -0.01 0.10 0.39 -0.51 4.44 4.40 2jg6A1 PRO 180 HB2 0.01 0.05 -0.04 -0.04 2.28 2.26 2jg6A1 PRO 180 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2jg6A1 PRO 180 HG2 0.03 0.02 0.09 -0.04 2.03 2.14 2jg6A1 PRO 180 HG3 0.02 0.02 0.12 -0.04 2.03 2.14 2jg6A1 PRO 180 HD2 0.08 0.19 0.22 -0.04 3.68 4.13 2jg6A1 PRO 180 HD3 0.04 0.16 0.36 -0.04 3.65 4.17 2jg6A1 SER 181 H -0.01 -0.01 -0.43 -0.55 8.46 7.46 2jg6A1 SER 181 HA -0.17 0.20 0.70 -0.75 4.49 4.47 2jg6A1 SER 181 HB2 -0.23 -0.09 -0.04 -0.04 3.95 3.55 2jg6A1 SER 181 HB3 -0.39 0.16 0.12 -0.04 3.93 3.78 2jg6A1 LYS 182 H -0.14 0.39 -0.37 -0.55 8.42 7.74 2jg6A1 LYS 182 HA -0.38 0.01 0.41 -0.75 4.32 3.61 2jg6A1 LYS 182 HB2 0.01 -0.03 -0.02 -0.04 1.87 1.79 2jg6A1 LYS 182 HB3 -0.05 0.04 0.03 -0.04 1.79 1.76 2jg6A1 LYS 182 HG2 -0.05 0.19 -0.21 -0.04 1.46 1.36 2jg6A1 LYS 182 HG3 0.08 -0.12 -0.06 -0.04 1.46 1.31 2jg6A1 LYS 182 HD2 0.07 0.02 -0.39 -0.04 1.69 1.35 2jg6A1 LYS 182 HD3 0.02 0.02 -0.08 -0.04 1.68 1.60 2jg6A1 LYS 182 HE2 0.05 -0.10 -0.06 -0.04 2.99 2.84 2jg6A1 LYS 182 HE3 0.09 0.08 -0.05 -0.04 2.99 3.07 2jg6A1 PRO 183 HA -0.18 0.04 0.44 -0.51 4.44 4.23 2jg6A1 PRO 183 HB2 -0.27 0.04 -0.02 -0.04 2.28 1.99 2jg6A1 PRO 183 HB3 -0.13 0.02 0.12 -0.04 2.02 1.99 2jg6A1 PRO 183 HG2 -0.07 -0.08 0.07 -0.04 2.03 1.91 2jg6A1 PRO 183 HG3 -0.04 0.33 0.14 -0.04 2.03 2.42 2jg6A1 PRO 183 HD2 -0.03 -0.10 0.20 -0.04 3.68 3.72 2jg6A1 PRO 183 HD3 -0.26 0.31 0.23 -0.04 3.65 3.89 2jg6A1 LYS 184 H -0.18 0.09 0.16 -0.55 8.42 7.93 2jg6A1 LYS 184 HA -0.19 0.08 0.64 -0.75 4.32 4.10 2jg6A1 LYS 184 HB2 -0.09 0.03 0.08 -0.04 1.87 1.86 2jg6A1 LYS 184 HB3 -0.10 -0.03 0.14 -0.04 1.79 1.77 2jg6A1 LYS 184 HG2 -0.04 -0.05 -0.08 -0.04 1.46 1.25 2jg6A1 LYS 184 HG3 -0.05 -0.03 -0.45 -0.04 1.46 0.88 2jg6A1 LYS 184 HD2 -0.04 0.02 0.04 -0.04 1.69 1.67 2jg6A1 LYS 184 HD3 -0.04 -0.01 0.00 -0.04 1.68 1.59 2jg6A1 LYS 184 HE2 -0.02 -0.06 -0.07 -0.04 2.99 2.81 2jg6A1 LYS 184 HE3 -0.01 -0.01 -0.22 -0.04 2.99 2.71 2jg6A1 HIS 185 H -0.07 0.20 0.17 -0.55 8.41 8.16 2jg6A1 HIS 185 HA -0.00 0.16 0.90 -0.75 4.63 4.94 2jg6A1 HIS 185 HB2 -0.01 -0.06 0.07 -0.04 3.26 3.22 2jg6A1 HIS 185 HB3 0.00 0.09 0.01 -0.04 3.20 3.26 2jg6A1 HIS 185 HD2 -0.02 -0.06 -0.01 -0.04 6.97 6.83 2jg6A1 HIS 185 HE1 0.00 0.08 -0.07 -0.04 7.75 7.72 2jg6A1 ASN 186 H 0.07 0.17 0.04 -0.55 8.53 8.26 2jg6A1 ASN 186 HA 0.03 0.25 0.77 -0.75 4.76 5.06 2jg6A1 ASN 186 HB2 0.00 0.02 0.03 -0.04 2.88 2.90 2jg6A1 ASN 186 HB3 -0.00 0.01 0.06 -0.04 2.79 2.81 2jg6A1 ASN 186 HD21 -0.01 -0.01 -0.07 -0.04 7.03 6.90 2jg6A1 ASN 186 HD22 -0.01 0.01 -0.07 -0.04 7.74 7.63