============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 8 1.000 81.533 22.963 37.699 -99.200 -91.000 PHE 15 1.000 83.029 28.989 27.060 -99.200 -91.000 HIS 18 0.900 88.384 30.011 34.025 -99.200 -91.000 TYR 20 0.840 78.361 26.545 37.866 -99.200 -91.000 HIS 32 0.900 73.872 30.684 50.410 -99.200 -91.000 PHE 33 1.000 84.040 29.183 53.242 -99.200 -91.000 PHE 37 1.000 81.744 21.954 50.920 -99.200 -91.000 PHE 39 1.000 84.566 19.157 45.650 -99.200 -91.000 PHE 42 1.000 93.563 18.527 38.161 -99.200 -91.000 PHE 43 1.000 93.483 22.416 31.302 -99.200 -91.000 PHE 50 1.000 85.784 31.654 43.463 -99.200 -91.000 HIS 52 0.900 79.727 35.601 48.741 -99.200 -91.000 PHE 53 1.000 82.202 29.143 45.003 -99.200 -91.000 TYR 61 0.840 101.516 10.833 42.809 -99.200 -91.000 PHE 68 1.000 105.766 12.743 42.338 -99.200 -91.000 HIS 76 0.900 101.701 22.492 40.999 -99.200 -91.000 HIS 83 0.900 90.840 24.871 52.849 -99.200 -91.000 HIS 89 0.900 83.099 10.124 40.870 -99.200 -91.000 PHE 102 1.000 97.372 6.520 43.441 -99.200 -91.000 PHE 107 1.000 91.371 9.581 55.294 -99.200 -91.000 PHE 109 1.000 100.758 14.647 50.650 -99.200 -91.000 PHE 110 1.000 96.115 15.538 48.770 -99.200 -91.000 PHE 115 1.000 94.423 19.763 50.745 -99.200 -91.000 TYR 119 0.840 87.662 7.035 50.823 -99.200 -91.000 PHE 132 1.000 67.942 -5.962 52.698 -99.200 -91.000 PHE 138 1.000 81.988 -2.918 47.290 -99.200 -91.000 TYR 150 0.840 91.002 14.630 58.561 -99.200 -91.000 TYR 157 0.840 75.457 4.367 48.958 -99.200 -91.000 TRP 161 1.040 73.297 0.420 42.116 -99.200 -91.000 TRP6 161 1.020 71.237 1.384 42.745 -99.200 -91.000 TYR 174 0.840 64.527 4.906 56.561 -99.200 -91.000 HIS 177 0.900 72.678 8.058 52.589 -99.200 -91.000 PHE 179 1.000 75.951 -1.234 57.236 -99.200 -91.000 TYR 192 0.840 71.777 9.307 46.324 -99.200 -91.000 TRP 220 1.040 78.315 18.646 34.847 -99.200 -91.000 TRP6 220 1.020 78.250 16.771 33.406 -99.200 -91.000 PHE 225 1.000 75.671 23.566 43.001 -99.200 -91.000 PHE 231 1.000 64.495 22.044 45.617 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jgqA1 THR 2 HA 0.04 -0.10 0.21 -0.75 4.39 3.77 2jgqA1 THR 2 HB 0.02 -0.01 0.03 -0.04 4.32 4.31 2jgqA1 THR 2 HG23 0.05 0.02 -0.02 -0.04 1.22 1.24 2jgqA1 LYS 3 H 0.06 -0.16 0.11 -0.55 8.42 7.88 2jgqA1 LYS 3 HA 0.07 0.26 0.85 -0.75 4.32 4.75 2jgqA1 LYS 3 HB2 0.08 -0.13 0.04 -0.04 1.87 1.82 2jgqA1 LYS 3 HB3 0.08 -0.01 -0.00 -0.04 1.79 1.82 2jgqA1 LYS 3 HG2 0.06 0.07 0.00 -0.04 1.46 1.55 2jgqA1 LYS 3 HG3 0.05 -0.10 -0.03 -0.04 1.46 1.35 2jgqA1 LYS 3 HD2 0.06 -0.06 0.03 -0.04 1.69 1.68 2jgqA1 LYS 3 HD3 0.06 0.04 -0.03 -0.04 1.68 1.71 2jgqA1 LYS 3 HE2 0.04 -0.07 0.04 -0.04 2.99 2.97 2jgqA1 LYS 3 HE3 0.04 -0.12 0.02 -0.04 2.99 2.89 2jgqA1 ILE 4 H 0.09 0.47 0.45 -0.55 8.25 8.71 2jgqA1 ILE 4 HA 0.16 0.42 0.99 -0.75 4.18 5.00 2jgqA1 ILE 4 HB 0.09 -0.21 0.04 -0.04 1.89 1.77 2jgqA1 ILE 4 HG12 0.18 0.14 -0.02 -0.04 1.49 1.74 2jgqA1 ILE 4 HG13 0.10 0.08 0.06 -0.04 1.21 1.41 2jgqA1 ILE 4 HG23 0.18 0.01 -0.16 -0.04 0.93 0.92 2jgqA1 ILE 4 HD13 0.03 -0.04 -0.12 -0.04 0.88 0.72 2jgqA1 ALA 5 H 0.24 0.71 0.34 -0.55 8.40 9.14 2jgqA1 ALA 5 HA 0.20 0.02 0.82 -0.75 4.34 4.63 2jgqA1 ALA 5 HB3 0.12 0.00 -0.05 -0.04 1.41 1.44 2jgqA1 MET 6 H 0.21 0.53 0.25 -0.55 8.47 8.92 2jgqA1 MET 6 HA 0.39 0.34 1.18 -0.75 4.52 5.68 2jgqA1 MET 6 HB2 0.10 -0.09 0.11 -0.04 2.15 2.23 2jgqA1 MET 6 HB3 0.35 -0.02 -0.15 -0.04 2.03 2.16 2jgqA1 MET 6 HG2 0.29 0.07 -0.23 -0.04 2.63 2.73 2jgqA1 MET 6 HG3 0.08 0.03 -0.29 -0.04 2.56 2.34 2jgqA1 MET 6 HE3 -0.89 0.03 -0.24 -0.04 2.10 0.97 2jgqA1 ALA 7 H 0.08 0.81 0.32 -0.55 8.40 9.06 2jgqA1 ALA 7 HA -0.20 0.23 0.96 -0.75 4.34 4.58 2jgqA1 ALA 7 HB3 -0.85 -0.00 0.05 -0.04 1.41 0.56 2jgqA1 ASN 8 H 0.00 0.79 0.24 -0.55 8.53 9.02 2jgqA1 ASN 8 HA 0.01 0.21 0.88 -0.75 4.76 5.10 2jgqA1 ASN 8 HB2 -0.07 0.04 -0.13 -0.04 2.88 2.68 2jgqA1 ASN 8 HB3 0.03 -0.08 0.03 -0.04 2.79 2.72 2jgqA1 ASN 8 HD21 -0.48 -0.04 -0.05 -0.04 7.03 6.42 2jgqA1 ASN 8 HD22 -0.09 -0.02 -0.08 -0.04 7.74 7.51 2jgqA1 PHE 9 H 0.02 0.60 0.11 -0.55 8.34 8.51 2jgqA1 PHE 9 HA 0.11 0.12 0.41 -0.75 4.62 4.51 2jgqA1 PHE 9 HB2 -0.17 0.08 0.16 -0.04 3.15 3.18 2jgqA1 PHE 9 HB3 -0.32 -0.14 0.04 -0.04 3.06 2.60 2jgqA1 PHE 9 HD2 -0.12 -0.07 -0.22 -0.04 7.28 6.83 2jgqA1 PHE 9 HE2 -0.48 0.08 -0.12 -0.04 7.38 6.82 2jgqA1 PHE 9 HZ -1.92 0.03 -0.10 -0.04 7.32 5.28 2jgqA1 LYS 10 H 0.03 0.09 -0.24 -0.55 8.42 7.76 2jgqA1 LYS 10 HA -0.12 0.04 0.23 -0.75 4.32 3.72 2jgqA1 LYS 10 HB2 -0.02 0.17 -0.00 -0.04 1.87 1.98 2jgqA1 LYS 10 HB3 -0.04 -0.05 0.14 -0.04 1.79 1.80 2jgqA1 LYS 10 HG2 -0.05 -0.02 -0.09 -0.04 1.46 1.26 2jgqA1 LYS 10 HG3 0.35 0.18 -0.37 -0.04 1.46 1.58 2jgqA1 LYS 10 HD2 0.43 0.04 -0.07 -0.04 1.69 2.05 2jgqA1 LYS 10 HD3 0.06 0.00 -0.03 -0.04 1.68 1.67 2jgqA1 LYS 10 HE2 -0.05 -0.00 -0.04 -0.04 2.99 2.85 2jgqA1 LYS 10 HE3 0.11 -0.06 -0.01 -0.04 2.99 2.99 2jgqA1 SER 11 H -0.18 0.15 0.11 -0.55 8.46 7.99 2jgqA1 SER 11 HA -0.20 0.14 0.83 -0.75 4.49 4.51 2jgqA1 SER 11 HB2 -0.14 -0.03 -0.04 -0.04 3.95 3.70 2jgqA1 SER 11 HB3 -0.13 0.03 0.13 -0.04 3.93 3.92 2jgqA1 ALA 12 H -0.57 0.49 -0.08 -0.55 8.40 7.69 2jgqA1 ALA 12 HA -0.45 0.21 0.92 -0.75 4.34 4.26 2jgqA1 ALA 12 HB3 -1.63 0.02 0.06 -0.04 1.41 -0.18 2jgqA1 MET 13 H -0.51 0.06 -0.03 -0.55 8.47 7.45 2jgqA1 MET 13 HA -0.47 0.25 0.84 -0.75 4.52 4.39 2jgqA1 MET 13 HB2 -0.42 -0.10 0.10 -0.04 2.15 1.69 2jgqA1 MET 13 HB3 -0.51 0.07 -0.02 -0.04 2.03 1.52 2jgqA1 MET 13 HG2 -1.01 -0.04 -0.03 -0.04 2.63 1.51 2jgqA1 MET 13 HG3 -1.80 -0.01 -0.01 -0.04 2.56 0.69 2jgqA1 MET 13 HE3 -0.65 -0.01 -0.10 -0.04 2.10 1.29 2jgqA1 PRO 14 HA -0.22 0.10 0.46 -0.51 4.44 4.28 2jgqA1 PRO 14 HB2 -1.07 -0.20 0.08 -0.04 2.28 1.05 2jgqA1 PRO 14 HB3 -0.28 0.05 0.14 -0.04 2.02 1.89 2jgqA1 PRO 14 HG2 -0.25 0.05 0.12 -0.04 2.03 1.91 2jgqA1 PRO 14 HG3 -0.19 0.12 0.08 -0.04 2.03 1.99 2jgqA1 PRO 14 HD2 -0.39 0.04 0.25 -0.04 3.68 3.53 2jgqA1 PRO 14 HD3 -0.31 0.38 0.34 -0.04 3.65 4.03 2jgqA1 ILE 15 H -0.16 0.16 0.16 -0.55 8.25 7.87 2jgqA1 ILE 15 HA -0.24 0.11 0.31 -0.75 4.18 3.60 2jgqA1 ILE 15 HB -0.09 -0.06 0.12 -0.04 1.89 1.82 2jgqA1 ILE 15 HG12 -0.12 0.07 0.00 -0.04 1.49 1.40 2jgqA1 ILE 15 HG13 0.04 -0.03 -0.03 -0.04 1.21 1.14 2jgqA1 ILE 15 HG23 -0.27 0.06 -0.18 -0.04 0.93 0.50 2jgqA1 ILE 15 HD13 -0.03 -0.02 0.10 -0.04 0.88 0.88 2jgqA1 PHE 16 H -0.09 0.07 -0.07 -0.55 8.34 7.70 2jgqA1 PHE 16 HA -0.08 0.15 0.44 -0.75 4.62 4.37 2jgqA1 PHE 16 HB2 0.00 0.06 0.04 -0.04 3.15 3.22 2jgqA1 PHE 16 HB3 -0.04 0.02 0.10 -0.04 3.06 3.11 2jgqA1 PHE 16 HD2 -0.03 0.01 -0.12 -0.04 7.28 7.10 2jgqA1 PHE 16 HE2 -0.03 0.04 0.01 -0.04 7.38 7.36 2jgqA1 PHE 16 HZ -0.03 0.05 0.02 -0.04 7.32 7.32 2jgqA1 LYS 17 H -1.45 0.04 -0.27 -0.55 8.42 6.18 2jgqA1 LYS 17 HA -0.08 0.04 0.36 -0.75 4.32 3.89 2jgqA1 LYS 17 HB2 -0.78 -0.04 0.11 -0.04 1.87 1.12 2jgqA1 LYS 17 HB3 -0.54 0.11 0.10 -0.04 1.79 1.42 2jgqA1 LYS 17 HG2 -0.15 0.04 -0.12 -0.04 1.46 1.19 2jgqA1 LYS 17 HG3 -0.05 -0.04 0.09 -0.04 1.46 1.41 2jgqA1 LYS 17 HD2 -0.10 -0.03 0.06 -0.04 1.69 1.58 2jgqA1 LYS 17 HD3 -0.21 0.03 0.08 -0.04 1.68 1.54 2jgqA1 LYS 17 HE2 -0.02 0.15 0.11 -0.04 2.99 3.19 2jgqA1 LYS 17 HE3 0.01 -0.08 0.07 -0.04 2.99 2.95 2jgqA1 SER 18 H -0.30 0.47 -0.27 -0.55 8.46 7.81 2jgqA1 SER 18 HA -0.09 -0.01 0.43 -0.75 4.49 4.06 2jgqA1 SER 18 HB2 -0.18 -0.06 0.03 -0.04 3.95 3.70 2jgqA1 SER 18 HB3 -0.12 0.14 0.18 -0.04 3.93 4.09 2jgqA1 HIS 19 H -0.04 0.44 -0.06 -0.55 8.41 8.21 2jgqA1 HIS 19 HA 0.14 0.12 0.40 -0.75 4.63 4.54 2jgqA1 HIS 19 HB2 0.12 0.01 0.18 -0.04 3.26 3.53 2jgqA1 HIS 19 HB3 0.12 -0.06 0.01 -0.04 3.20 3.23 2jgqA1 HIS 19 HD2 0.12 0.31 -0.07 -0.04 6.97 7.28 2jgqA1 HIS 19 HE1 0.07 -0.10 0.00 -0.04 7.75 7.68 2jgqA1 ALA 20 H 0.19 0.48 -0.14 -0.55 8.40 8.38 2jgqA1 ALA 20 HA 0.16 0.03 0.44 -0.75 4.34 4.22 2jgqA1 ALA 20 HB3 0.14 0.01 0.08 -0.04 1.41 1.60 2jgqA1 TYR 21 H 0.22 0.52 -0.16 -0.55 8.29 8.32 2jgqA1 TYR 21 HA 0.04 -0.08 0.36 -0.75 4.56 4.12 2jgqA1 TYR 21 HB2 -0.02 0.15 0.21 -0.04 3.06 3.35 2jgqA1 TYR 21 HB3 0.10 0.23 0.21 -0.04 2.98 3.48 2jgqA1 TYR 21 HD2 -0.05 0.03 -0.26 -0.04 7.15 6.83 2jgqA1 TYR 21 HE2 0.07 0.03 -0.17 -0.04 6.85 6.74 2jgqA1 LEU 22 H 0.25 0.59 -0.17 -0.55 8.37 8.49 2jgqA1 LEU 22 HA -0.02 -0.02 0.33 -0.75 4.35 3.88 2jgqA1 LEU 22 HB2 0.19 0.15 0.13 -0.04 1.64 2.08 2jgqA1 LEU 22 HB3 -0.28 -0.05 -0.02 -0.04 1.64 1.25 2jgqA1 LEU 22 HG 0.13 0.20 0.05 -0.04 1.64 1.98 2jgqA1 LEU 22 HD13 0.21 -0.00 -0.03 -0.04 0.93 1.07 2jgqA1 LEU 22 HD23 -0.21 -0.03 -0.05 -0.04 0.89 0.55 2jgqA1 LYS 23 H 0.21 0.48 -0.08 -0.55 8.42 8.47 2jgqA1 LYS 23 HA 0.29 0.01 0.41 -0.75 4.32 4.27 2jgqA1 LYS 23 HB2 0.15 0.05 0.19 -0.04 1.87 2.22 2jgqA1 LYS 23 HB3 0.14 -0.05 0.03 -0.04 1.79 1.87 2jgqA1 LYS 23 HG2 0.21 -0.04 0.04 -0.04 1.46 1.63 2jgqA1 LYS 23 HG3 0.23 0.21 0.13 -0.04 1.46 1.98 2jgqA1 LYS 23 HD2 0.14 -0.04 -0.04 -0.04 1.69 1.71 2jgqA1 LYS 23 HD3 0.11 -0.04 -0.00 -0.04 1.68 1.70 2jgqA1 LYS 23 HE2 0.11 0.05 -0.04 -0.04 2.99 3.07 2jgqA1 LYS 23 HE3 0.09 -0.06 -0.04 -0.04 2.99 2.94 2jgqA1 GLU 24 H 0.11 0.77 -0.06 -0.55 8.60 8.87 2jgqA1 GLU 24 HA 0.06 0.00 0.39 -0.75 4.29 3.99 2jgqA1 GLU 24 HB2 -0.02 0.10 0.13 -0.04 2.09 2.26 2jgqA1 GLU 24 HB3 -0.02 -0.07 -0.03 -0.04 1.99 1.83 2jgqA1 GLU 24 HG2 0.04 -0.05 0.00 -0.04 2.34 2.29 2jgqA1 GLU 24 HG3 0.06 0.26 -0.01 -0.04 2.34 2.61 2jgqA1 LEU 25 H 0.05 0.73 -0.02 -0.55 8.37 8.58 2jgqA1 LEU 25 HA -0.02 -0.04 0.38 -0.75 4.35 3.92 2jgqA1 LEU 25 HB2 -0.00 0.02 0.08 -0.04 1.64 1.70 2jgqA1 LEU 25 HB3 -0.08 0.11 0.09 -0.04 1.64 1.73 2jgqA1 LEU 25 HG -0.07 0.03 -0.21 -0.04 1.64 1.35 2jgqA1 LEU 25 HD13 -0.07 -0.02 -0.05 -0.04 0.93 0.75 2jgqA1 LEU 25 HD23 -0.40 -0.01 -0.14 -0.04 0.89 0.30 2jgqA1 GLU 26 H 0.25 0.63 -0.19 -0.55 8.60 8.74 2jgqA1 GLU 26 HA 0.40 -0.07 0.28 -0.75 4.29 4.15 2jgqA1 GLU 26 HB2 0.42 -0.04 0.09 -0.04 2.09 2.53 2jgqA1 GLU 26 HB3 0.27 0.21 0.14 -0.04 1.99 2.57 2jgqA1 GLU 26 HG2 0.15 -0.02 -0.02 -0.04 2.34 2.41 2jgqA1 GLU 26 HG3 0.09 0.07 -0.18 -0.04 2.34 2.28 2jgqA1 LYS 27 H 0.15 0.34 -0.38 -0.55 8.42 7.98 2jgqA1 LYS 27 HA 0.17 0.07 0.62 -0.75 4.32 4.43 2jgqA1 LYS 27 HB2 0.07 0.06 0.14 -0.04 1.87 2.11 2jgqA1 LYS 27 HB3 0.07 -0.09 0.06 -0.04 1.79 1.79 2jgqA1 LYS 27 HG2 0.10 -0.05 -0.01 -0.04 1.46 1.46 2jgqA1 LYS 27 HG3 0.12 0.30 0.07 -0.04 1.46 1.91 2jgqA1 LYS 27 HD2 0.07 -0.06 -0.04 -0.04 1.69 1.62 2jgqA1 LYS 27 HD3 0.07 -0.04 -0.04 -0.04 1.68 1.62 2jgqA1 LYS 27 HE2 0.05 0.03 -0.00 -0.04 2.99 3.02 2jgqA1 LYS 27 HE3 0.05 -0.01 0.00 -0.04 2.99 3.00 2jgqA1 THR 28 H 0.06 0.41 0.00 -0.55 8.28 8.21 2jgqA1 THR 28 HA -0.01 0.01 0.50 -0.75 4.39 4.13 2jgqA1 THR 28 HB -0.05 0.04 0.08 -0.04 4.32 4.36 2jgqA1 THR 28 HG23 -0.08 -0.04 -0.02 -0.04 1.22 1.04 2jgqA1 LEU 29 H 0.06 0.45 -0.13 -0.55 8.37 8.20 2jgqA1 LEU 29 HA -0.23 0.09 0.76 -0.75 4.35 4.22 2jgqA1 LEU 29 HB2 0.14 0.01 -0.04 -0.04 1.64 1.71 2jgqA1 LEU 29 HB3 -0.16 -0.02 0.14 -0.04 1.64 1.56 2jgqA1 LEU 29 HG -0.10 0.03 -0.03 -0.04 1.64 1.49 2jgqA1 LEU 29 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 2jgqA1 LEU 29 HD23 -0.62 -0.00 -0.09 -0.04 0.89 0.13 2jgqA1 LYS 30 H 0.48 0.08 0.18 -0.55 8.42 8.61 2jgqA1 LYS 30 HA -0.58 0.29 0.89 -0.75 4.32 4.17 2jgqA1 LYS 30 HB2 0.00 -0.15 0.05 -0.04 1.87 1.73 2jgqA1 LYS 30 HB3 -0.09 0.02 0.17 -0.04 1.79 1.85 2jgqA1 LYS 30 HG2 0.15 -0.01 -0.04 -0.04 1.46 1.52 2jgqA1 LYS 30 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.39 2jgqA1 LYS 30 HD2 -0.12 0.27 -0.99 -0.04 1.69 0.81 2jgqA1 LYS 30 HD3 -0.02 0.05 -0.18 -0.04 1.68 1.49 2jgqA1 LYS 30 HE2 -0.10 -0.03 0.03 -0.04 2.99 2.85 2jgqA1 LYS 30 HE3 -0.05 0.05 -0.04 -0.04 2.99 2.91 2jgqA1 PRO 31 HA 0.18 0.29 0.55 -0.51 4.44 4.96 2jgqA1 PRO 31 HB2 0.00 -0.02 0.11 -0.04 2.28 2.33 2jgqA1 PRO 31 HB3 0.02 0.07 0.13 -0.04 2.02 2.21 2jgqA1 PRO 31 HG2 0.02 0.02 0.11 -0.04 2.03 2.13 2jgqA1 PRO 31 HG3 0.13 0.08 0.08 -0.04 2.03 2.28 2jgqA1 PRO 31 HD2 -0.06 0.07 0.23 -0.04 3.68 3.88 2jgqA1 PRO 31 HD3 -0.23 0.19 0.22 -0.04 3.65 3.80 2jgqA1 GLN 32 H -0.05 0.10 -0.18 -0.55 8.47 7.79 2jgqA1 GLN 32 HA -0.01 0.10 0.37 -0.75 4.36 4.06 2jgqA1 GLN 32 HB2 -0.13 0.07 0.12 -0.04 2.15 2.18 2jgqA1 GLN 32 HB3 -0.08 -0.03 0.09 -0.04 2.02 1.96 2jgqA1 GLN 32 HG2 -0.55 0.03 -0.17 -0.04 2.40 1.68 2jgqA1 GLN 32 HG3 -0.26 0.05 -0.04 -0.04 2.39 2.10 2jgqA1 GLN 32 HE21 -0.04 -0.00 0.01 -0.04 6.97 6.90 2jgqA1 GLN 32 HE22 -0.10 0.05 -0.01 -0.04 7.69 7.59 2jgqA1 HIS 33 H 0.10 0.43 -0.53 -0.55 8.41 7.87 2jgqA1 HIS 33 HA 0.02 0.15 0.76 -0.75 4.63 4.80 2jgqA1 HIS 33 HB2 0.07 0.31 0.19 -0.04 3.26 3.79 2jgqA1 HIS 33 HB3 0.02 -0.07 0.16 -0.04 3.20 3.27 2jgqA1 HIS 33 HD2 -0.04 0.04 -0.01 -0.04 6.97 6.92 2jgqA1 HIS 33 HE1 -0.05 0.03 0.02 -0.04 7.75 7.71 2jgqA1 PHE 34 H 0.25 0.47 -0.13 -0.55 8.34 8.37 2jgqA1 PHE 34 HA 0.00 -0.07 -0.27 -0.75 4.62 3.52 2jgqA1 PHE 34 HB2 0.03 0.26 0.12 -0.04 3.15 3.52 2jgqA1 PHE 34 HB3 -0.00 -0.05 0.08 -0.04 3.06 3.05 2jgqA1 PHE 34 HD2 -0.05 -0.10 -0.30 -0.04 7.28 6.79 2jgqA1 PHE 34 HE2 -0.05 0.06 -0.04 -0.04 7.38 7.30 2jgqA1 PHE 34 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 2jgqA1 ASP 35 H 0.09 0.16 -0.25 -0.55 8.40 7.84 2jgqA1 ASP 35 HA -0.43 0.16 0.67 -0.75 4.63 4.28 2jgqA1 ASP 35 HB2 0.07 0.02 0.10 -0.04 2.71 2.86 2jgqA1 ASP 35 HB3 0.10 -0.04 -0.02 -0.04 2.70 2.70 2jgqA1 ARG 36 H -0.05 0.36 -0.48 -0.55 8.46 7.74 2jgqA1 ARG 36 HA 0.16 0.19 0.83 -0.75 4.34 4.76 2jgqA1 ARG 36 HB2 0.08 -0.03 0.13 -0.04 1.90 2.04 2jgqA1 ARG 36 HB3 0.09 0.09 0.06 -0.04 1.80 1.99 2jgqA1 ARG 36 HG2 0.03 -0.10 -0.14 -0.04 1.67 1.42 2jgqA1 ARG 36 HG3 0.01 -0.01 0.01 -0.04 1.67 1.64 2jgqA1 ARG 36 HD2 0.04 0.02 -0.08 -0.04 3.22 3.15 2jgqA1 ARG 36 HD3 0.07 0.14 -0.23 -0.04 3.22 3.15 2jgqA1 VAL 37 H -0.07 0.61 0.18 -0.55 8.24 8.42 2jgqA1 VAL 37 HA 0.18 0.27 1.16 -0.75 4.13 4.98 2jgqA1 VAL 37 HB 0.04 0.03 0.14 -0.04 2.12 2.28 2jgqA1 VAL 37 HG13 -0.07 -0.03 -0.08 -0.04 0.97 0.75 2jgqA1 VAL 37 HG23 0.01 0.00 -0.02 -0.04 0.95 0.90 2jgqA1 PHE 38 H 0.42 0.66 0.45 -0.55 8.34 9.31 2jgqA1 PHE 38 HA -0.04 0.25 1.05 -0.75 4.62 5.12 2jgqA1 PHE 38 HB2 0.19 -0.12 0.01 -0.04 3.15 3.19 2jgqA1 PHE 38 HB3 -0.15 -0.02 -0.09 -0.04 3.06 2.76 2jgqA1 PHE 38 HD2 -0.03 -0.01 -0.31 -0.04 7.28 6.89 2jgqA1 PHE 38 HE2 -0.02 0.09 -0.27 -0.04 7.38 7.14 2jgqA1 PHE 38 HZ -0.03 0.06 -0.14 -0.04 7.32 7.17 2jgqA1 VAL 39 H -0.22 0.82 0.34 -0.55 8.24 8.63 2jgqA1 VAL 39 HA -0.27 0.04 1.00 -0.75 4.13 4.16 2jgqA1 VAL 39 HB -0.41 0.03 0.06 -0.04 2.12 1.77 2jgqA1 VAL 39 HG13 -0.82 -0.02 -0.15 -0.04 0.97 -0.07 2jgqA1 VAL 39 HG23 -0.41 0.00 -0.25 -0.04 0.95 0.25 2jgqA1 PHE 40 H -0.23 0.71 0.22 -0.55 8.34 8.48 2jgqA1 PHE 40 HA -0.17 0.47 0.98 -0.75 4.62 5.14 2jgqA1 PHE 40 HB2 -0.17 -0.07 0.20 -0.04 3.15 3.06 2jgqA1 PHE 40 HB3 -0.14 -0.08 -0.12 -0.04 3.06 2.68 2jgqA1 PHE 40 HD2 -0.06 0.06 -0.48 -0.04 7.28 6.76 2jgqA1 PHE 40 HE2 0.01 -0.00 -0.36 -0.04 7.38 6.98 2jgqA1 PHE 40 HZ -0.05 0.07 -0.28 -0.04 7.32 7.01 2jgqA1 PRO 41 HA -0.09 -0.03 0.62 -0.51 4.44 4.43 2jgqA1 PRO 41 HB2 0.09 -0.04 -0.16 -0.04 2.28 2.13 2jgqA1 PRO 41 HB3 -0.13 0.02 -0.06 -0.04 2.02 1.81 2jgqA1 PRO 41 HG2 -0.01 0.05 -0.11 -0.04 2.03 1.91 2jgqA1 PRO 41 HG3 -0.04 0.08 -0.10 -0.04 2.03 1.93 2jgqA1 PRO 41 HD2 -0.17 0.40 0.25 -0.04 3.68 4.12 2jgqA1 PRO 41 HD3 -0.42 0.06 -0.26 -0.04 3.65 2.98 2jgqA1 ASP 42 H -0.01 0.06 0.13 -0.55 8.40 8.04 2jgqA1 ASP 42 HA -0.35 0.11 0.57 -0.75 4.63 4.21 2jgqA1 ASP 42 HB2 -0.33 -0.05 0.18 -0.04 2.71 2.46 2jgqA1 ASP 42 HB3 -0.20 0.29 0.19 -0.04 2.70 2.94 2jgqA1 PHE 43 H -0.73 0.14 0.15 -0.55 8.34 7.34 2jgqA1 PHE 43 HA -0.01 0.14 0.31 -0.75 4.62 4.32 2jgqA1 PHE 43 HB2 -0.37 -0.03 0.07 -0.04 3.15 2.77 2jgqA1 PHE 43 HB3 -0.09 0.07 0.04 -0.04 3.06 3.03 2jgqA1 PHE 43 HD2 -0.10 0.04 0.03 -0.04 7.28 7.21 2jgqA1 PHE 43 HE2 -0.02 0.10 0.04 -0.04 7.38 7.47 2jgqA1 PHE 43 HZ -0.00 -0.01 -0.14 -0.04 7.32 7.12 2jgqA1 PHE 44 H -0.08 -0.03 -0.25 -0.55 8.34 7.43 2jgqA1 PHE 44 HA 0.12 0.18 0.58 -0.75 4.62 4.74 2jgqA1 PHE 44 HB2 -0.00 -0.07 0.05 -0.04 3.15 3.08 2jgqA1 PHE 44 HB3 0.02 0.01 -0.00 -0.04 3.06 3.05 2jgqA1 PHE 44 HD2 0.04 0.05 -0.04 -0.04 7.28 7.29 2jgqA1 PHE 44 HE2 0.04 0.02 -0.02 -0.04 7.38 7.38 2jgqA1 PHE 44 HZ 0.04 0.01 -0.01 -0.04 7.32 7.33 2jgqA1 GLY 45 H 0.13 -0.07 -0.17 -0.55 8.43 7.77 2jgqA1 GLY 45 HA2 -0.01 0.06 0.42 -0.51 4.01 3.97 2jgqA1 GLY 45 HA3 0.07 -0.13 0.27 -0.51 4.01 3.71 2jgqA1 LEU 46 H 0.19 0.20 -0.48 -0.55 8.37 7.73 2jgqA1 LEU 46 HA 0.17 0.05 0.45 -0.75 4.35 4.27 2jgqA1 LEU 46 HB2 0.14 0.00 0.06 -0.04 1.64 1.80 2jgqA1 LEU 46 HB3 0.09 -0.00 -0.07 -0.04 1.64 1.62 2jgqA1 LEU 46 HG 0.19 0.11 -0.11 -0.04 1.64 1.78 2jgqA1 LEU 46 HD13 0.14 -0.00 -0.35 -0.04 0.93 0.68 2jgqA1 LEU 46 HD23 0.19 -0.02 -0.13 -0.04 0.89 0.88 2jgqA1 LEU 47 H 0.21 0.28 0.15 -0.55 8.37 8.46 2jgqA1 LEU 47 HA 0.04 0.12 0.59 -0.75 4.35 4.35 2jgqA1 LEU 47 HB2 0.33 -0.05 -0.02 -0.04 1.64 1.86 2jgqA1 LEU 47 HB3 0.03 0.04 0.09 -0.04 1.64 1.76 2jgqA1 LEU 47 HG -0.05 0.09 -0.37 -0.04 1.64 1.27 2jgqA1 LEU 47 HD13 0.12 -0.04 0.00 -0.04 0.93 0.97 2jgqA1 LEU 47 HD23 -0.45 -0.00 0.09 -0.04 0.89 0.49 2jgqA1 PRO 48 HA 0.00 0.08 0.48 -0.51 4.44 4.50 2jgqA1 PRO 48 HB2 -0.10 -0.03 0.02 -0.04 2.28 2.12 2jgqA1 PRO 48 HB3 -0.04 0.10 0.08 -0.04 2.02 2.12 2jgqA1 PRO 48 HG2 -0.03 0.00 0.07 -0.04 2.03 2.04 2jgqA1 PRO 48 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2jgqA1 PRO 48 HD2 -0.05 0.07 0.19 -0.04 3.68 3.85 2jgqA1 PRO 48 HD3 -0.01 0.11 0.18 -0.04 3.65 3.90 2jgqA1 ASN 49 H -0.03 0.74 0.30 -0.55 8.53 9.00 2jgqA1 ASN 49 HA -0.09 -0.05 0.72 -0.75 4.76 4.59 2jgqA1 ASN 49 HB2 0.01 -0.05 0.08 -0.04 2.88 2.88 2jgqA1 ASN 49 HB3 -0.03 0.12 0.31 -0.04 2.79 3.15 2jgqA1 ASN 49 HD21 -0.07 -0.10 0.17 -0.04 7.03 6.99 2jgqA1 ASN 49 HD22 -0.09 0.67 0.33 -0.04 7.74 8.61 2jgqA1 SER 50 H -0.86 0.22 0.27 -0.55 8.46 7.54 2jgqA1 SER 50 HA -0.24 0.20 0.78 -0.75 4.49 4.48 2jgqA1 SER 50 HB2 -0.27 -0.04 0.10 -0.04 3.95 3.70 2jgqA1 SER 50 HB3 -0.29 -0.00 -0.12 -0.04 3.93 3.48 2jgqA1 PHE 51 H -0.56 0.02 0.11 -0.55 8.34 7.36 2jgqA1 PHE 51 HA -0.31 0.03 0.61 -0.75 4.62 4.19 2jgqA1 PHE 51 HB2 -0.71 0.11 0.14 -0.04 3.15 2.65 2jgqA1 PHE 51 HB3 -1.17 -0.07 0.06 -0.04 3.06 1.84 2jgqA1 PHE 51 HD2 -0.15 0.02 0.03 -0.04 7.28 7.15 2jgqA1 PHE 51 HE2 0.08 0.03 -0.09 -0.04 7.38 7.36 2jgqA1 PHE 51 HZ 0.10 -0.01 -0.06 -0.04 7.32 7.31 2jgqA1 LEU 52 H -0.28 0.11 0.24 -0.55 8.37 7.89 2jgqA1 LEU 52 HA -0.17 0.26 0.87 -0.75 4.35 4.55 2jgqA1 LEU 52 HB2 -0.25 -0.00 0.07 -0.04 1.64 1.41 2jgqA1 LEU 52 HB3 -0.15 -0.02 0.15 -0.04 1.64 1.58 2jgqA1 LEU 52 HG -0.19 0.13 -0.20 -0.04 1.64 1.34 2jgqA1 LEU 52 HD13 -0.12 -0.02 0.02 -0.04 0.93 0.77 2jgqA1 LEU 52 HD23 -0.21 0.01 -0.04 -0.04 0.89 0.61 2jgqA1 HIS 53 H -0.09 -0.01 0.04 -0.55 8.41 7.80 2jgqA1 HIS 53 HA 0.17 0.22 0.77 -0.75 4.63 5.03 2jgqA1 HIS 53 HB2 0.17 -0.04 -0.06 -0.04 3.26 3.30 2jgqA1 HIS 53 HB3 0.16 -0.05 -0.21 -0.04 3.20 3.06 2jgqA1 HIS 53 HD2 0.04 0.11 -0.64 -0.04 6.97 6.44 2jgqA1 HIS 53 HE1 0.05 -0.05 0.06 -0.04 7.75 7.77 2jgqA1 PHE 54 H -0.04 0.19 -0.12 -0.55 8.34 7.82 2jgqA1 PHE 54 HA -0.15 0.30 0.44 -0.75 4.62 4.47 2jgqA1 PHE 54 HB2 -0.10 0.07 -0.09 -0.04 3.15 2.99 2jgqA1 PHE 54 HB3 -0.01 0.07 -0.34 -0.04 3.06 2.74 2jgqA1 PHE 54 HD2 -0.10 0.09 -0.53 -0.04 7.28 6.70 2jgqA1 PHE 54 HE2 -0.35 0.05 -0.11 -0.04 7.38 6.93 2jgqA1 PHE 54 HZ -1.60 -0.03 -0.05 -0.04 7.32 5.59 2jgqA1 THR 55 H -0.34 0.75 0.40 -0.55 8.28 8.54 2jgqA1 THR 55 HA -0.35 0.15 0.97 -0.75 4.39 4.41 2jgqA1 THR 55 HB -1.20 -0.07 0.12 -0.04 4.32 3.13 2jgqA1 THR 55 HG23 -0.13 -0.02 -0.18 -0.04 1.22 0.84 2jgqA1 LEU 56 H -0.11 0.22 0.23 -0.55 8.37 8.17 2jgqA1 LEU 56 HA -0.08 0.22 0.93 -0.75 4.35 4.66 2jgqA1 LEU 56 HB2 0.22 -0.04 0.09 -0.04 1.64 1.87 2jgqA1 LEU 56 HB3 0.04 0.02 0.23 -0.04 1.64 1.89 2jgqA1 LEU 56 HG 0.03 -0.00 -0.18 -0.04 1.64 1.45 2jgqA1 LEU 56 HD13 0.04 0.01 0.09 -0.04 0.93 1.03 2jgqA1 LEU 56 HD23 0.26 -0.03 0.01 -0.04 0.89 1.08 2jgqA1 GLY 57 H -0.43 0.60 0.41 -0.55 8.43 8.46 2jgqA1 GLY 57 HA2 -0.06 0.12 0.89 -0.51 4.01 4.45 2jgqA1 GLY 57 HA3 -0.30 -0.02 0.19 -0.51 4.01 3.36 2jgqA1 VAL 58 H 0.20 0.49 0.33 -0.55 8.24 8.72 2jgqA1 VAL 58 HA 0.12 0.29 0.98 -0.75 4.13 4.77 2jgqA1 VAL 58 HB 0.30 -0.10 0.15 -0.04 2.12 2.43 2jgqA1 VAL 58 HG13 0.21 0.02 -0.10 -0.04 0.97 1.06 2jgqA1 VAL 58 HG23 0.17 0.01 -0.02 -0.04 0.95 1.08 2jgqA1 GLN 59 H -0.06 0.20 0.15 -0.55 8.47 8.22 2jgqA1 GLN 59 HA -0.07 0.08 0.56 -0.75 4.36 4.17 2jgqA1 GLN 59 HB2 -0.26 -0.01 0.04 -0.04 2.15 1.88 2jgqA1 GLN 59 HB3 -0.18 -0.07 0.06 -0.04 2.02 1.79 2jgqA1 GLN 59 HG2 -0.12 -0.05 -0.01 -0.04 2.40 2.18 2jgqA1 GLN 59 HG3 -0.05 0.16 -0.16 -0.04 2.39 2.30 2jgqA1 GLN 59 HE21 -0.10 0.31 -0.07 -0.04 6.97 7.08 2jgqA1 GLN 59 HE22 -0.09 0.27 -0.41 -0.04 7.69 7.42 2jgqA1 ASN 60 H 0.11 0.21 -0.08 -0.55 8.53 8.22 2jgqA1 ASN 60 HA -0.01 0.23 0.43 -0.75 4.76 4.65 2jgqA1 ASN 60 HB2 -0.00 0.12 -0.17 -0.04 2.88 2.78 2jgqA1 ASN 60 HB3 0.17 -0.08 -0.14 -0.04 2.79 2.70 2jgqA1 ASN 60 HD21 0.15 0.04 -0.07 -0.04 7.03 7.10 2jgqA1 ASN 60 HD22 0.20 -0.04 -0.11 -0.04 7.74 7.74 2jgqA1 ALA 61 H 0.03 0.37 0.19 -0.55 8.40 8.45 2jgqA1 ALA 61 HA 0.13 0.02 0.47 -0.75 4.34 4.21 2jgqA1 ALA 61 HB3 -0.00 0.06 -0.14 -0.04 1.41 1.28 2jgqA1 TYR 62 H 0.20 0.81 0.37 -0.55 8.29 9.12 2jgqA1 TYR 62 HA -0.02 0.16 0.75 -0.75 4.56 4.70 2jgqA1 TYR 62 HB2 -0.02 -0.06 0.03 -0.04 3.06 2.97 2jgqA1 TYR 62 HB3 -0.16 -0.04 -0.02 -0.04 2.98 2.72 2jgqA1 TYR 62 HD2 -0.39 -0.05 -0.16 -0.04 7.15 6.51 2jgqA1 TYR 62 HE2 -0.52 -0.00 -0.11 -0.04 6.85 6.18 2jgqA1 PRO 63 HA -0.99 0.11 0.39 -0.51 4.44 3.44 2jgqA1 PRO 63 HB2 -0.61 0.07 0.14 -0.04 2.28 1.84 2jgqA1 PRO 63 HB3 -0.30 0.02 0.03 -0.04 2.02 1.73 2jgqA1 PRO 63 HG2 -0.80 0.01 -0.01 -0.04 2.03 1.19 2jgqA1 PRO 63 HG3 -0.45 0.03 -0.04 -0.04 2.03 1.53 2jgqA1 PRO 63 HD2 -1.74 0.05 0.12 -0.04 3.68 2.07 2jgqA1 PRO 63 HD3 -0.52 0.19 0.20 -0.04 3.65 3.49 2jgqA1 ARG 64 H -0.59 0.66 0.08 -0.55 8.46 8.06 2jgqA1 ARG 64 HA -0.82 0.18 0.65 -0.75 4.34 3.60 2jgqA1 ARG 64 HB2 -0.45 -0.04 -0.22 -0.04 1.90 1.15 2jgqA1 ARG 64 HB3 -0.09 -0.03 -0.02 -0.04 1.80 1.62 2jgqA1 ARG 64 HG2 -0.61 0.02 -0.54 -0.04 1.67 0.50 2jgqA1 ARG 64 HG3 -0.45 -0.03 -0.16 -0.04 1.67 1.00 2jgqA1 ARG 64 HD2 -0.38 0.13 0.22 -0.04 3.22 3.15 2jgqA1 ARG 64 HD3 -0.17 0.00 0.01 -0.04 3.22 3.02 2jgqA1 ASP 65 H 0.00 0.21 0.14 -0.55 8.40 8.21 2jgqA1 ASP 65 HA 0.14 0.02 0.50 -0.75 4.63 4.54 2jgqA1 ASP 65 HB2 0.08 0.02 0.17 -0.04 2.71 2.94 2jgqA1 ASP 65 HB3 0.06 0.01 0.02 -0.04 2.70 2.75 2jgqA1 CYS 66 H 0.12 0.34 0.03 -0.55 8.50 8.43 2jgqA1 CYS 66 HA 0.07 0.05 0.32 -0.75 4.58 4.26 2jgqA1 CYS 66 HB2 -0.03 -0.02 0.12 -0.04 2.97 3.00 2jgqA1 CYS 66 HB3 -0.06 0.17 0.03 -0.04 2.97 3.06 2jgqA1 GLY 67 H 0.07 0.24 0.14 -0.55 8.43 8.34 2jgqA1 GLY 67 HA2 -0.07 0.06 0.25 -0.51 4.01 3.74 2jgqA1 GLY 67 HA3 -0.09 0.20 0.81 -0.51 4.01 4.42 2jgqA1 ALA 68 H -0.58 0.20 0.07 -0.55 8.40 7.54 2jgqA1 ALA 68 HA -0.28 0.09 0.53 -0.75 4.34 3.92 2jgqA1 ALA 68 HB3 -0.29 0.02 0.15 -0.04 1.41 1.25 2jgqA1 PHE 69 H -0.18 0.45 -0.01 -0.55 8.34 8.04 2jgqA1 PHE 69 HA -0.20 0.19 0.73 -0.75 4.62 4.59 2jgqA1 PHE 69 HB2 -0.17 -0.00 -0.04 -0.04 3.15 2.89 2jgqA1 PHE 69 HB3 -0.57 0.03 -0.04 -0.04 3.06 2.44 2jgqA1 PHE 69 HD2 -0.17 0.03 -0.28 -0.04 7.28 6.81 2jgqA1 PHE 69 HE2 0.04 0.10 -0.28 -0.04 7.38 7.19 2jgqA1 PHE 69 HZ 0.05 0.03 -0.11 -0.04 7.32 7.25 2jgqA1 THR 70 H -0.06 0.17 -0.10 -0.55 8.28 7.74 2jgqA1 THR 70 HA -0.01 -0.02 0.39 -0.75 4.39 4.00 2jgqA1 THR 70 HB -0.02 0.03 0.10 -0.04 4.32 4.39 2jgqA1 THR 70 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.07 2jgqA1 GLY 71 H 0.01 0.12 0.20 -0.55 8.43 8.22 2jgqA1 GLY 71 HA2 0.02 -0.02 0.36 -0.51 4.01 3.86 2jgqA1 GLY 71 HA3 0.02 0.11 0.54 -0.51 4.01 4.17 2jgqA1 GLU 72 H 0.02 0.51 -0.23 -0.55 8.60 8.35 2jgqA1 GLU 72 HA 0.02 0.13 0.78 -0.75 4.29 4.46 2jgqA1 GLU 72 HB2 -0.01 0.13 -0.02 -0.04 2.09 2.15 2jgqA1 GLU 72 HB3 0.05 -0.05 -0.03 -0.04 1.99 1.92 2jgqA1 GLU 72 HG2 -0.04 0.10 -0.28 -0.04 2.34 2.07 2jgqA1 GLU 72 HG3 -0.33 -0.04 -0.12 -0.04 2.34 1.81 2jgqA1 ILE 73 H -0.03 0.15 0.18 -0.55 8.25 8.00 2jgqA1 ILE 73 HA 0.06 0.14 0.85 -0.75 4.18 4.47 2jgqA1 ILE 73 HB -0.40 -0.02 0.15 -0.04 1.89 1.58 2jgqA1 ILE 73 HG12 -0.67 -0.01 -0.17 -0.04 1.49 0.60 2jgqA1 ILE 73 HG13 -1.66 -0.01 0.00 -0.04 1.21 -0.50 2jgqA1 ILE 73 HG23 -0.05 0.01 -0.07 -0.04 0.93 0.78 2jgqA1 ILE 73 HD13 -0.26 0.03 -0.02 -0.04 0.88 0.59 2jgqA1 THR 74 H 0.23 0.12 0.20 -0.55 8.28 8.28 2jgqA1 THR 74 HA 0.13 0.32 1.06 -0.75 4.39 5.14 2jgqA1 THR 74 HB 0.02 0.23 -0.28 -0.04 4.32 4.25 2jgqA1 THR 74 HG23 0.11 -0.03 -0.29 -0.04 1.22 0.97 2jgqA1 SER 75 H 0.13 0.55 0.28 -0.55 8.46 8.87 2jgqA1 SER 75 HA 0.32 0.04 0.40 -0.75 4.49 4.50 2jgqA1 SER 75 HB2 0.21 0.06 0.01 -0.04 3.95 4.20 2jgqA1 SER 75 HB3 0.28 0.04 0.04 -0.04 3.93 4.24 2jgqA1 LYS 76 H 0.04 0.55 0.10 -0.55 8.42 8.56 2jgqA1 LYS 76 HA 0.09 0.10 0.51 -0.75 4.32 4.26 2jgqA1 LYS 76 HB2 -0.09 0.03 0.16 -0.04 1.87 1.93 2jgqA1 LYS 76 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 2jgqA1 LYS 76 HG2 0.04 -0.02 0.09 -0.04 1.46 1.53 2jgqA1 LYS 76 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.36 2jgqA1 LYS 76 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 2jgqA1 LYS 76 HD3 0.06 0.02 0.03 -0.04 1.68 1.76 2jgqA1 LYS 76 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.96 2jgqA1 LYS 76 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.95 2jgqA1 HIS 77 H -0.06 0.19 -0.15 -0.55 8.41 7.85 2jgqA1 HIS 77 HA 0.07 0.05 0.43 -0.75 4.63 4.43 2jgqA1 HIS 77 HB2 0.06 0.21 0.21 -0.04 3.26 3.70 2jgqA1 HIS 77 HB3 0.04 0.03 0.02 -0.04 3.20 3.24 2jgqA1 HIS 77 HD2 0.05 0.03 0.02 -0.04 6.97 7.02 2jgqA1 HIS 77 HE1 0.02 0.04 0.09 -0.04 7.75 7.86 2jgqA1 LEU 78 H 0.24 0.27 -0.13 -0.55 8.37 8.21 2jgqA1 LEU 78 HA 0.18 0.00 0.41 -0.75 4.35 4.19 2jgqA1 LEU 78 HB2 0.42 0.13 0.12 -0.04 1.64 2.26 2jgqA1 LEU 78 HB3 0.33 0.12 0.03 -0.04 1.64 2.08 2jgqA1 LEU 78 HG 0.24 0.05 -0.02 -0.04 1.64 1.87 2jgqA1 LEU 78 HD13 0.33 -0.01 -0.13 -0.04 0.93 1.08 2jgqA1 LEU 78 HD23 0.19 -0.01 -0.05 -0.04 0.89 0.98 2jgqA1 GLU 79 H 0.20 0.44 -0.20 -0.55 8.60 8.50 2jgqA1 GLU 79 HA 0.13 0.10 0.46 -0.75 4.29 4.23 2jgqA1 GLU 79 HB2 0.17 0.06 0.17 -0.04 2.09 2.44 2jgqA1 GLU 79 HB3 0.11 0.09 0.18 -0.04 1.99 2.33 2jgqA1 GLU 79 HG2 0.07 -0.01 -0.02 -0.04 2.34 2.34 2jgqA1 GLU 79 HG3 0.10 0.04 0.06 -0.04 2.34 2.50 2jgqA1 GLU 80 H 0.13 0.43 -0.18 -0.55 8.60 8.42 2jgqA1 GLU 80 HA 0.06 0.02 0.47 -0.75 4.29 4.09 2jgqA1 GLU 80 HB2 0.11 0.01 0.17 -0.04 2.09 2.35 2jgqA1 GLU 80 HB3 0.11 0.12 0.16 -0.04 1.99 2.34 2jgqA1 GLU 80 HG2 0.05 0.01 0.00 -0.04 2.34 2.36 2jgqA1 GLU 80 HG3 0.06 -0.03 0.08 -0.04 2.34 2.41 2jgqA1 LEU 81 H 0.10 0.35 -0.21 -0.55 8.37 8.07 2jgqA1 LEU 81 HA 0.04 0.06 0.63 -0.75 4.35 4.31 2jgqA1 LEU 81 HB2 0.09 0.04 0.11 -0.04 1.64 1.85 2jgqA1 LEU 81 HB3 0.07 -0.05 0.08 -0.04 1.64 1.70 2jgqA1 LEU 81 HG 0.08 0.05 -0.03 -0.04 1.64 1.70 2jgqA1 LEU 81 HD13 0.10 -0.02 -0.11 -0.04 0.93 0.85 2jgqA1 LEU 81 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.80 2jgqA1 LYS 82 H 0.06 0.26 -0.62 -0.55 8.42 7.56 2jgqA1 LYS 82 HA 0.06 0.07 0.33 -0.75 4.32 4.02 2jgqA1 LYS 82 HB2 -0.01 0.10 0.03 -0.04 1.87 1.94 2jgqA1 LYS 82 HB3 0.02 -0.02 0.31 -0.04 1.79 2.05 2jgqA1 LYS 82 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.40 2jgqA1 LYS 82 HG3 0.02 -0.02 0.06 -0.04 1.46 1.49 2jgqA1 LYS 82 HD2 0.03 0.07 -0.34 -0.04 1.69 1.42 2jgqA1 LYS 82 HD3 0.00 -0.06 -0.22 -0.04 1.68 1.36 2jgqA1 LYS 82 HE2 -0.00 -0.10 0.01 -0.04 2.99 2.86 2jgqA1 LYS 82 HE3 0.02 -0.03 0.05 -0.04 2.99 2.99 2jgqA1 ILE 83 H 0.06 0.59 -0.02 -0.55 8.25 8.33 2jgqA1 ILE 83 HA -0.15 0.19 0.87 -0.75 4.18 4.34 2jgqA1 ILE 83 HB 0.09 -0.09 0.09 -0.04 1.89 1.95 2jgqA1 ILE 83 HG12 0.06 -0.07 -0.13 -0.04 1.49 1.31 2jgqA1 ILE 83 HG13 0.00 0.11 -0.10 -0.04 1.21 1.18 2jgqA1 ILE 83 HG23 0.03 0.03 -0.06 -0.04 0.93 0.89 2jgqA1 ILE 83 HD13 0.06 0.01 -0.26 -0.04 0.88 0.65 2jgqA1 HIS 84 H -0.54 0.24 0.15 -0.55 8.41 7.72 2jgqA1 HIS 84 HA -1.53 0.11 0.62 -0.75 4.63 3.07 2jgqA1 HIS 84 HB2 -0.63 0.03 0.15 -0.04 3.26 2.78 2jgqA1 HIS 84 HB3 -0.43 0.06 -0.17 -0.04 3.20 2.62 2jgqA1 HIS 84 HD2 -0.07 0.03 -0.16 -0.04 6.97 6.72 2jgqA1 HIS 84 HE1 0.04 -0.01 -0.02 -0.04 7.75 7.72 2jgqA1 THR 85 H -0.10 0.20 0.14 -0.55 8.28 7.98 2jgqA1 THR 85 HA 0.18 0.33 0.95 -0.75 4.39 5.09 2jgqA1 THR 85 HB -0.02 -0.04 -0.02 -0.04 4.32 4.20 2jgqA1 THR 85 HG23 0.31 0.01 -0.16 -0.04 1.22 1.33 2jgqA1 LEU 86 H 0.26 0.64 0.26 -0.55 8.37 8.99 2jgqA1 LEU 86 HA 0.24 0.21 0.89 -0.75 4.35 4.94 2jgqA1 LEU 86 HB2 0.02 -0.00 -0.27 -0.04 1.64 1.35 2jgqA1 LEU 86 HB3 0.03 0.02 -0.20 -0.04 1.64 1.45 2jgqA1 LEU 86 HG -0.12 0.04 -0.68 -0.04 1.64 0.84 2jgqA1 LEU 86 HD13 -0.10 -0.04 -0.21 -0.04 0.93 0.54 2jgqA1 LEU 86 HD23 -0.91 -0.02 -0.24 -0.04 0.89 -0.33 2jgqA1 LEU 87 H -0.01 0.40 0.17 -0.55 8.37 8.38 2jgqA1 LEU 87 HA -0.17 0.22 0.78 -0.75 4.35 4.43 2jgqA1 LEU 87 HB2 -0.18 0.06 0.16 -0.04 1.64 1.65 2jgqA1 LEU 87 HB3 -0.19 -0.10 0.00 -0.04 1.64 1.31 2jgqA1 LEU 87 HG -0.91 0.07 -0.12 -0.04 1.64 0.63 2jgqA1 LEU 87 HD13 -0.34 -0.04 -0.04 -0.04 0.93 0.46 2jgqA1 LEU 87 HD23 -0.75 0.01 -0.13 -0.04 0.89 -0.02 2jgqA1 ILE 88 H -0.09 0.65 0.27 -0.55 8.25 8.53 2jgqA1 ILE 88 HA -0.07 0.11 0.84 -0.75 4.18 4.30 2jgqA1 ILE 88 HB 0.18 0.02 -0.06 -0.04 1.89 2.00 2jgqA1 ILE 88 HG12 0.10 -0.01 -0.25 -0.04 1.49 1.29 2jgqA1 ILE 88 HG13 -0.05 0.13 -0.23 -0.04 1.21 1.02 2jgqA1 ILE 88 HG23 0.09 0.00 -0.09 -0.04 0.93 0.89 2jgqA1 ILE 88 HD13 0.04 -0.06 -0.64 -0.04 0.88 0.18 2jgqA1 GLY 89 H -0.11 0.15 0.13 -0.55 8.43 8.05 2jgqA1 GLY 89 HA2 -0.15 0.03 0.31 -0.51 4.01 3.69 2jgqA1 GLY 89 HA3 -0.46 0.23 0.51 -0.51 4.01 3.77 2jgqA1 HIS 90 H -0.04 0.08 -0.22 -0.55 8.41 7.69 2jgqA1 HIS 90 HA -0.16 0.12 0.35 -0.75 4.63 4.18 2jgqA1 HIS 90 HB2 -0.15 0.14 0.03 -0.04 3.26 3.24 2jgqA1 HIS 90 HB3 -0.10 -0.10 0.03 -0.04 3.20 2.98 2jgqA1 HIS 90 HD2 -0.17 0.10 -0.05 -0.04 6.97 6.81 2jgqA1 HIS 90 HE1 -0.06 0.05 -0.02 -0.04 7.75 7.67 2jgqA1 SER 91 H -0.62 0.19 0.13 -0.55 8.46 7.61 2jgqA1 SER 91 HA -0.07 0.15 0.34 -0.75 4.49 4.16 2jgqA1 SER 91 HB2 -0.23 0.12 0.09 -0.04 3.95 3.89 2jgqA1 SER 91 HB3 -0.20 -0.04 0.07 -0.04 3.93 3.71 2jgqA1 GLU 92 H 0.51 0.08 -0.26 -0.55 8.60 8.39 2jgqA1 GLU 92 HA 0.07 0.08 0.42 -0.75 4.29 4.10 2jgqA1 GLU 92 HB2 0.08 -0.02 0.01 -0.04 2.09 2.11 2jgqA1 GLU 92 HB3 0.02 0.05 -0.04 -0.04 1.99 1.99 2jgqA1 GLU 92 HG2 0.05 0.07 0.01 -0.04 2.34 2.43 2jgqA1 GLU 92 HG3 0.15 -0.03 -0.02 -0.04 2.34 2.40 2jgqA1 ARG 93 H 0.10 0.25 -0.31 -0.55 8.46 7.95 2jgqA1 ARG 93 HA 0.04 0.06 0.47 -0.75 4.34 4.16 2jgqA1 ARG 93 HB2 0.03 0.07 0.01 -0.04 1.90 1.97 2jgqA1 ARG 93 HB3 0.05 0.04 -0.03 -0.04 1.80 1.82 2jgqA1 ARG 93 HG2 -0.00 -0.02 -0.09 -0.04 1.67 1.51 2jgqA1 ARG 93 HG3 -0.00 -0.06 -0.02 -0.04 1.67 1.54 2jgqA1 ARG 93 HD2 -0.03 0.06 -0.03 -0.04 3.22 3.18 2jgqA1 ARG 93 HD3 -0.01 0.00 0.03 -0.04 3.22 3.20 2jgqA1 ARG 94 H 0.03 0.42 -0.18 -0.55 8.46 8.18 2jgqA1 ARG 94 HA 0.06 0.10 0.43 -0.75 4.34 4.18 2jgqA1 ARG 94 HB2 0.02 0.02 0.09 -0.04 1.90 1.99 2jgqA1 ARG 94 HB3 0.04 -0.01 -0.01 -0.04 1.80 1.77 2jgqA1 ARG 94 HG2 0.01 0.06 0.02 -0.04 1.67 1.72 2jgqA1 ARG 94 HG3 -0.03 0.03 -0.17 -0.04 1.67 1.46 2jgqA1 ARG 94 HD2 -0.02 -0.09 -0.05 -0.04 3.22 3.02 2jgqA1 ARG 94 HD3 0.03 -0.06 0.00 -0.04 3.22 3.15 2jgqA1 THR 95 H 0.04 0.40 -0.25 -0.55 8.28 7.92 2jgqA1 THR 95 HA 0.04 0.16 0.66 -0.75 4.39 4.49 2jgqA1 THR 95 HB 0.03 -0.04 0.16 -0.04 4.32 4.42 2jgqA1 THR 95 HG23 0.03 -0.00 -0.12 -0.04 1.22 1.08 2jgqA1 LEU 96 H 0.04 0.32 0.15 -0.55 8.37 8.33 2jgqA1 LEU 96 HA 0.03 0.07 0.47 -0.75 4.35 4.16 2jgqA1 LEU 96 HB2 0.03 0.13 0.15 -0.04 1.64 1.91 2jgqA1 LEU 96 HB3 0.02 -0.02 0.06 -0.04 1.64 1.66 2jgqA1 LEU 96 HG 0.03 -0.06 0.12 -0.04 1.64 1.68 2jgqA1 LEU 96 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 2jgqA1 LEU 96 HD23 0.02 0.01 0.00 -0.04 0.89 0.88 2jgqA1 LEU 97 H 0.05 0.21 -0.19 -0.55 8.37 7.88 2jgqA1 LEU 97 HA 0.04 0.20 0.85 -0.75 4.35 4.68 2jgqA1 LEU 97 HB2 0.07 -0.01 0.08 -0.04 1.64 1.74 2jgqA1 LEU 97 HB3 0.08 -0.02 0.10 -0.04 1.64 1.77 2jgqA1 LEU 97 HG 0.03 -0.11 -0.41 -0.04 1.64 1.12 2jgqA1 LEU 97 HD13 0.03 -0.03 -0.09 -0.04 0.93 0.79 2jgqA1 LEU 97 HD23 0.04 0.03 -0.04 -0.04 0.89 0.87 2jgqA1 LYS 98 H 0.05 0.15 -0.67 -0.55 8.42 7.39 2jgqA1 LYS 98 HA 0.05 0.35 0.30 -0.75 4.32 4.27 2jgqA1 LYS 98 HB2 0.03 0.02 -0.05 -0.04 1.87 1.82 2jgqA1 LYS 98 HB3 0.03 -0.09 0.11 -0.04 1.79 1.80 2jgqA1 LYS 98 HG2 0.03 0.16 0.03 -0.04 1.46 1.64 2jgqA1 LYS 98 HG3 0.03 0.00 -0.29 -0.04 1.46 1.17 2jgqA1 LYS 98 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 2jgqA1 LYS 98 HD3 0.02 -0.06 0.00 -0.04 1.68 1.60 2jgqA1 LYS 98 HE2 0.02 0.03 -0.02 -0.04 2.99 2.98 2jgqA1 LYS 98 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.89 2jgqA1 GLU 99 H 0.10 0.30 -0.03 -0.55 8.60 8.42 2jgqA1 GLU 99 HA 0.30 0.07 0.73 -0.75 4.29 4.63 2jgqA1 GLU 99 HB2 0.11 -0.09 -0.09 -0.04 2.09 1.97 2jgqA1 GLU 99 HB3 0.22 -0.04 -0.04 -0.04 1.99 2.09 2jgqA1 GLU 99 HG2 0.32 0.12 -0.15 -0.04 2.34 2.59 2jgqA1 GLU 99 HG3 0.13 0.13 -0.25 -0.04 2.34 2.31 2jgqA1 SER 100 H 0.15 0.15 0.16 -0.55 8.46 8.39 2jgqA1 SER 100 HA 0.08 0.20 0.49 -0.75 4.49 4.50 2jgqA1 SER 100 HB2 0.06 0.03 0.19 -0.04 3.95 4.19 2jgqA1 SER 100 HB3 0.06 0.13 0.13 -0.04 3.93 4.21 2jgqA1 PRO 101 HA 0.07 0.13 0.48 -0.51 4.44 4.62 2jgqA1 PRO 101 HB2 0.03 -0.00 0.10 -0.04 2.28 2.36 2jgqA1 PRO 101 HB3 0.02 0.12 0.11 -0.04 2.02 2.23 2jgqA1 PRO 101 HG2 0.02 0.06 0.10 -0.04 2.03 2.17 2jgqA1 PRO 101 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 2jgqA1 PRO 101 HD2 0.05 0.08 0.24 -0.04 3.68 4.00 2jgqA1 PRO 101 HD3 0.06 0.19 0.23 -0.04 3.65 4.08 2jgqA1 SER 102 H 0.07 0.13 -0.11 -0.55 8.46 8.00 2jgqA1 SER 102 HA 0.06 0.15 0.44 -0.75 4.49 4.39 2jgqA1 SER 102 HB2 0.06 0.06 0.01 -0.04 3.95 4.04 2jgqA1 SER 102 HB3 0.04 0.05 0.09 -0.04 3.93 4.08 2jgqA1 PHE 103 H 0.22 0.07 -0.28 -0.55 8.34 7.80 2jgqA1 PHE 103 HA -0.01 0.07 0.43 -0.75 4.62 4.37 2jgqA1 PHE 103 HB2 0.02 -0.04 0.13 -0.04 3.15 3.22 2jgqA1 PHE 103 HB3 0.03 0.11 0.08 -0.04 3.06 3.23 2jgqA1 PHE 103 HD2 -0.00 -0.02 0.06 -0.04 7.28 7.28 2jgqA1 PHE 103 HE2 -0.06 0.02 -0.00 -0.04 7.38 7.29 2jgqA1 PHE 103 HZ 0.23 -0.01 -0.00 -0.04 7.32 7.50 2jgqA1 LEU 104 H 0.12 0.51 -0.20 -0.55 8.37 8.25 2jgqA1 LEU 104 HA -0.07 -0.01 0.39 -0.75 4.35 3.90 2jgqA1 LEU 104 HB2 0.12 0.14 0.11 -0.04 1.64 1.96 2jgqA1 LEU 104 HB3 0.18 -0.02 -0.02 -0.04 1.64 1.75 2jgqA1 LEU 104 HG 0.07 0.20 -0.12 -0.04 1.64 1.75 2jgqA1 LEU 104 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 2jgqA1 LEU 104 HD23 -0.06 -0.04 -0.01 -0.04 0.89 0.74 2jgqA1 LYS 105 H 0.07 0.47 -0.25 -0.55 8.42 8.17 2jgqA1 LYS 105 HA 0.07 0.07 0.49 -0.75 4.32 4.19 2jgqA1 LYS 105 HB2 0.02 0.08 0.17 -0.04 1.87 2.10 2jgqA1 LYS 105 HB3 0.04 0.05 0.19 -0.04 1.79 2.03 2jgqA1 LYS 105 HG2 0.04 -0.09 -0.08 -0.04 1.46 1.28 2jgqA1 LYS 105 HG3 0.00 0.15 0.15 -0.04 1.46 1.72 2jgqA1 LYS 105 HD2 -0.02 0.07 0.05 -0.04 1.69 1.75 2jgqA1 LYS 105 HD3 0.01 -0.08 0.02 -0.04 1.68 1.58 2jgqA1 LYS 105 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 2jgqA1 LYS 105 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.88 2jgqA1 GLU 106 H 0.05 0.45 -0.19 -0.55 8.60 8.36 2jgqA1 GLU 106 HA 0.01 0.01 0.42 -0.75 4.29 3.98 2jgqA1 GLU 106 HB2 0.01 0.22 0.23 -0.04 2.09 2.50 2jgqA1 GLU 106 HB3 -0.07 -0.05 0.03 -0.04 1.99 1.87 2jgqA1 GLU 106 HG2 0.02 -0.04 0.05 -0.04 2.34 2.34 2jgqA1 GLU 106 HG3 0.08 0.20 0.08 -0.04 2.34 2.66 2jgqA1 LYS 107 H -0.07 0.40 -0.26 -0.55 8.42 7.94 2jgqA1 LYS 107 HA 0.02 -0.00 0.48 -0.75 4.32 4.06 2jgqA1 LYS 107 HB2 -0.01 0.11 0.15 -0.04 1.87 2.08 2jgqA1 LYS 107 HB3 0.10 -0.03 -0.02 -0.04 1.79 1.80 2jgqA1 LYS 107 HG2 -0.33 -0.05 0.05 -0.04 1.46 1.09 2jgqA1 LYS 107 HG3 -0.57 0.24 0.08 -0.04 1.46 1.17 2jgqA1 LYS 107 HD2 -0.32 -0.09 0.02 -0.04 1.69 1.25 2jgqA1 LYS 107 HD3 -0.16 0.04 0.07 -0.04 1.68 1.59 2jgqA1 LYS 107 HE2 -0.44 0.03 0.14 -0.04 2.99 2.68 2jgqA1 LYS 107 HE3 -1.75 -0.04 -0.01 -0.04 2.99 1.15 2jgqA1 PHE 108 H 0.22 0.58 -0.07 -0.55 8.34 8.51 2jgqA1 PHE 108 HA 0.08 0.01 0.30 -0.75 4.62 4.25 2jgqA1 PHE 108 HB2 0.01 0.03 0.08 -0.04 3.15 3.23 2jgqA1 PHE 108 HB3 -0.05 0.09 0.19 -0.04 3.06 3.25 2jgqA1 PHE 108 HD2 -0.04 0.03 -0.09 -0.04 7.28 7.13 2jgqA1 PHE 108 HE2 -0.03 0.04 -0.01 -0.04 7.38 7.34 2jgqA1 PHE 108 HZ 0.04 0.19 0.06 -0.04 7.32 7.57 2jgqA1 ASP 109 H 0.14 0.65 -0.05 -0.55 8.40 8.59 2jgqA1 ASP 109 HA -0.14 0.00 0.36 -0.75 4.63 4.09 2jgqA1 ASP 109 HB2 0.02 0.08 0.13 -0.04 2.71 2.89 2jgqA1 ASP 109 HB3 -0.03 -0.05 0.01 -0.04 2.70 2.59 2jgqA1 PHE 110 H 0.02 0.48 -0.28 -0.55 8.34 8.00 2jgqA1 PHE 110 HA -0.26 0.01 0.40 -0.75 4.62 4.02 2jgqA1 PHE 110 HB2 -0.30 0.09 0.16 -0.04 3.15 3.06 2jgqA1 PHE 110 HB3 -0.49 0.03 0.17 -0.04 3.06 2.73 2jgqA1 PHE 110 HD2 -1.17 0.02 -0.12 -0.04 7.28 5.97 2jgqA1 PHE 110 HE2 -0.47 -0.04 -0.13 -0.04 7.38 6.70 2jgqA1 PHE 110 HZ -0.23 -0.11 -0.32 -0.04 7.32 6.63 2jgqA1 PHE 111 H -0.07 0.70 -0.02 -0.55 8.34 8.39 2jgqA1 PHE 111 HA -0.54 0.01 0.38 -0.75 4.62 3.72 2jgqA1 PHE 111 HB2 -0.18 0.15 -0.01 -0.04 3.15 3.07 2jgqA1 PHE 111 HB3 -0.32 -0.02 -0.12 -0.04 3.06 2.57 2jgqA1 PHE 111 HD2 -0.99 0.12 -0.07 -0.04 7.28 6.29 2jgqA1 PHE 111 HE2 -0.21 -0.02 -0.25 -0.04 7.38 6.85 2jgqA1 PHE 111 HZ -0.04 0.01 -0.28 -0.04 7.32 6.97 2jgqA1 LYS 112 H -0.37 0.58 -0.33 -0.55 8.42 7.75 2jgqA1 LYS 112 HA -0.50 0.10 0.44 -0.75 4.32 3.61 2jgqA1 LYS 112 HB2 -1.33 -0.03 0.05 -0.04 1.87 0.52 2jgqA1 LYS 112 HB3 -0.63 0.12 0.15 -0.04 1.79 1.39 2jgqA1 LYS 112 HG2 -0.53 0.01 -0.27 -0.04 1.46 0.62 2jgqA1 LYS 112 HG3 -1.72 -0.03 0.00 -0.04 1.46 -0.33 2jgqA1 LYS 112 HD2 -0.74 -0.03 -0.01 -0.04 1.69 0.87 2jgqA1 LYS 112 HD3 -0.36 -0.00 -0.03 -0.04 1.68 1.25 2jgqA1 LYS 112 HE2 -0.24 -0.01 -0.01 -0.04 2.99 2.69 2jgqA1 LYS 112 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.84 2jgqA1 SER 113 H -0.36 0.48 -0.20 -0.55 8.46 7.84 2jgqA1 SER 113 HA -0.19 0.01 0.40 -0.75 4.49 3.96 2jgqA1 SER 113 HB2 -0.19 -0.10 0.13 -0.04 3.95 3.74 2jgqA1 SER 113 HB3 -0.23 0.06 0.17 -0.04 3.93 3.89 2jgqA1 LYS 114 H -0.27 0.20 -0.73 -0.55 8.42 7.06 2jgqA1 LYS 114 HA -0.09 0.09 0.66 -0.75 4.32 4.22 2jgqA1 LYS 114 HB2 -0.06 0.07 0.03 -0.04 1.87 1.87 2jgqA1 LYS 114 HB3 0.20 -0.03 0.11 -0.04 1.79 2.02 2jgqA1 LYS 114 HG2 -0.95 0.24 -0.08 -0.04 1.46 0.63 2jgqA1 LYS 114 HG3 -0.69 -0.12 -0.09 -0.04 1.46 0.52 2jgqA1 LYS 114 HD2 -0.13 -0.02 -0.03 -0.04 1.69 1.47 2jgqA1 LYS 114 HD3 -0.28 0.09 -0.13 -0.04 1.68 1.32 2jgqA1 LYS 114 HE2 -1.01 0.04 -0.11 -0.04 2.99 1.87 2jgqA1 LYS 114 HE3 -0.38 -0.11 -0.11 -0.04 2.99 2.35 2jgqA1 ASN 115 H 0.00 0.50 -0.46 -0.55 8.53 8.03 2jgqA1 ASN 115 HA 0.22 0.05 0.33 -0.75 4.76 4.61 2jgqA1 ASN 115 HB2 0.05 0.17 -0.19 -0.04 2.88 2.87 2jgqA1 ASN 115 HB3 0.05 -0.05 0.18 -0.04 2.79 2.93 2jgqA1 ASN 115 HD21 0.01 -0.06 -0.05 -0.04 7.03 6.88 2jgqA1 ASN 115 HD22 0.01 -0.00 -0.12 -0.04 7.74 7.58 2jgqA1 PHE 116 H 0.44 0.38 -0.23 -0.55 8.34 8.38 2jgqA1 PHE 116 HA 0.18 0.18 0.43 -0.75 4.62 4.65 2jgqA1 PHE 116 HB2 0.20 0.06 -0.12 -0.04 3.15 3.24 2jgqA1 PHE 116 HB3 0.16 -0.01 -0.34 -0.04 3.06 2.83 2jgqA1 PHE 116 HD2 0.09 0.04 -0.34 -0.04 7.28 7.03 2jgqA1 PHE 116 HE2 0.12 -0.03 -0.14 -0.04 7.38 7.29 2jgqA1 PHE 116 HZ 0.25 -0.03 -0.04 -0.04 7.32 7.46 2jgqA1 LYS 117 H 0.22 0.55 0.39 -0.55 8.42 9.03 2jgqA1 LYS 117 HA 0.13 0.25 0.76 -0.75 4.32 4.71 2jgqA1 LYS 117 HB2 0.16 0.04 0.12 -0.04 1.87 2.14 2jgqA1 LYS 117 HB3 0.19 -0.13 0.22 -0.04 1.79 2.04 2jgqA1 LYS 117 HG2 0.08 -0.11 -0.33 -0.04 1.46 1.06 2jgqA1 LYS 117 HG3 0.07 0.15 -0.07 -0.04 1.46 1.56 2jgqA1 LYS 117 HD2 0.33 -0.07 -0.09 -0.04 1.69 1.81 2jgqA1 LYS 117 HD3 -0.00 -0.02 -0.16 -0.04 1.68 1.46 2jgqA1 LYS 117 HE2 0.16 -0.00 -0.03 -0.04 2.99 3.08 2jgqA1 LYS 117 HE3 0.26 0.00 -0.06 -0.04 2.99 3.15 2jgqA1 ILE 118 H 0.20 0.65 0.23 -0.55 8.25 8.78 2jgqA1 ILE 118 HA 0.19 0.17 0.96 -0.75 4.18 4.75 2jgqA1 ILE 118 HB 0.33 -0.00 0.06 -0.04 1.89 2.24 2jgqA1 ILE 118 HG12 0.17 -0.06 -0.33 -0.04 1.49 1.24 2jgqA1 ILE 118 HG13 0.29 0.16 -0.56 -0.04 1.21 1.06 2jgqA1 ILE 118 HG23 0.34 -0.03 -0.30 -0.04 0.93 0.89 2jgqA1 ILE 118 HD13 -0.24 -0.04 -0.20 -0.04 0.88 0.36 2jgqA1 VAL 119 H 0.08 0.62 0.20 -0.55 8.24 8.59 2jgqA1 VAL 119 HA 0.02 0.29 0.81 -0.75 4.13 4.50 2jgqA1 VAL 119 HB -0.18 -0.10 0.11 -0.04 2.12 1.91 2jgqA1 VAL 119 HG13 -0.14 -0.02 -0.28 -0.04 0.97 0.48 2jgqA1 VAL 119 HG23 -0.05 0.02 -0.23 -0.04 0.95 0.64 2jgqA1 TYR 120 H 0.19 0.71 0.22 -0.55 8.29 8.86 2jgqA1 TYR 120 HA 0.00 0.13 0.79 -0.75 4.56 4.73 2jgqA1 TYR 120 HB2 0.10 -0.01 -0.02 -0.04 3.06 3.09 2jgqA1 TYR 120 HB3 -0.01 -0.01 0.08 -0.04 2.98 3.00 2jgqA1 TYR 120 HD2 0.02 -0.06 -0.22 -0.04 7.15 6.85 2jgqA1 TYR 120 HE2 -0.05 -0.02 -0.15 -0.04 6.85 6.59 2jgqA1 CYS 121 H -0.45 0.60 0.32 -0.55 8.50 8.42 2jgqA1 CYS 121 HA -0.13 0.27 0.90 -0.75 4.58 4.86 2jgqA1 CYS 121 HB2 -0.27 -0.00 -0.40 -0.04 2.97 2.25 2jgqA1 CYS 121 HB3 -0.27 -0.04 -0.03 -0.04 2.97 2.60 2jgqA1 ILE 122 H -0.07 0.62 0.41 -0.55 8.25 8.67 2jgqA1 ILE 122 HA -0.02 0.17 0.75 -0.75 4.18 4.33 2jgqA1 ILE 122 HB 0.11 -0.09 0.08 -0.04 1.89 1.96 2jgqA1 ILE 122 HG12 0.30 -0.11 -0.31 -0.04 1.49 1.32 2jgqA1 ILE 122 HG13 0.11 0.03 -0.13 -0.04 1.21 1.19 2jgqA1 ILE 122 HG23 0.13 0.04 -0.35 -0.04 0.93 0.70 2jgqA1 ILE 122 HD13 0.09 0.11 -0.16 -0.04 0.88 0.88 2jgqA1 GLY 123 H 0.21 0.25 0.14 -0.55 8.43 8.48 2jgqA1 GLY 123 HA2 0.22 -0.03 0.28 -0.51 4.01 3.97 2jgqA1 GLY 123 HA3 -0.11 0.37 0.46 -0.51 4.01 4.22 2jgqA1 GLU 124 H 0.20 0.13 0.19 -0.55 8.60 8.57 2jgqA1 GLU 124 HA -0.28 0.26 0.96 -0.75 4.29 4.48 2jgqA1 GLU 124 HB2 -0.40 -0.02 0.15 -0.04 2.09 1.77 2jgqA1 GLU 124 HB3 0.16 0.05 0.04 -0.04 1.99 2.20 2jgqA1 GLU 124 HG2 0.22 0.18 -0.26 -0.04 2.34 2.44 2jgqA1 GLU 124 HG3 0.15 0.02 -0.05 -0.04 2.34 2.42 2jgqA1 GLU 125 H -0.28 0.16 0.20 -0.55 8.60 8.13 2jgqA1 GLU 125 HA 0.13 0.13 0.62 -0.75 4.29 4.41 2jgqA1 GLU 125 HB2 -0.09 -0.06 0.12 -0.04 2.09 2.02 2jgqA1 GLU 125 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 2jgqA1 GLU 125 HG2 -0.08 0.02 0.06 -0.04 2.34 2.30 2jgqA1 GLU 125 HG3 -0.03 0.08 0.05 -0.04 2.34 2.40 2jgqA1 LEU 126 H 0.16 0.23 0.16 -0.55 8.37 8.38 2jgqA1 LEU 126 HA -0.40 0.09 0.38 -0.75 4.35 3.67 2jgqA1 LEU 126 HB2 -0.01 0.04 0.15 -0.04 1.64 1.79 2jgqA1 LEU 126 HB3 -0.05 0.00 0.11 -0.04 1.64 1.67 2jgqA1 LEU 126 HG -0.21 0.01 -0.12 -0.04 1.64 1.28 2jgqA1 LEU 126 HD13 -0.77 -0.00 0.03 -0.04 0.93 0.15 2jgqA1 LEU 126 HD23 -0.09 0.03 0.01 -0.04 0.89 0.80 2jgqA1 THR 127 H -0.03 0.08 -0.17 -0.55 8.28 7.60 2jgqA1 THR 127 HA -0.07 0.13 0.32 -0.75 4.39 4.02 2jgqA1 THR 127 HB -0.04 0.08 -0.06 -0.04 4.32 4.27 2jgqA1 THR 127 HG23 -0.03 0.02 0.02 -0.04 1.22 1.19 2jgqA1 THR 128 H -0.08 0.08 -0.28 -0.55 8.28 7.45 2jgqA1 THR 128 HA -0.04 0.09 0.37 -0.75 4.39 4.06 2jgqA1 THR 128 HB -0.13 0.06 0.10 -0.04 4.32 4.31 2jgqA1 THR 128 HG23 -0.04 0.01 -0.23 -0.04 1.22 0.92 2jgqA1 ARG 129 H -0.02 0.34 -0.18 -0.55 8.46 8.05 2jgqA1 ARG 129 HA 0.06 0.00 0.33 -0.75 4.34 3.98 2jgqA1 ARG 129 HB2 0.02 -0.04 0.07 -0.04 1.90 1.90 2jgqA1 ARG 129 HB3 -0.29 0.20 0.12 -0.04 1.80 1.79 2jgqA1 ARG 129 HG2 -0.46 -0.00 -0.03 -0.04 1.67 1.14 2jgqA1 ARG 129 HG3 -0.05 0.00 -0.04 -0.04 1.67 1.53 2jgqA1 ARG 129 HD2 0.28 -0.03 0.02 -0.04 3.22 3.45 2jgqA1 ARG 129 HD3 0.66 -0.02 -0.01 -0.04 3.22 3.81 2jgqA1 GLU 130 H -0.10 0.44 -0.29 -0.55 8.60 8.10 2jgqA1 GLU 130 HA -0.08 0.03 0.45 -0.75 4.29 3.94 2jgqA1 GLU 130 HB2 -0.08 0.07 0.11 -0.04 2.09 2.15 2jgqA1 GLU 130 HB3 -0.07 -0.03 0.08 -0.04 1.99 1.93 2jgqA1 GLU 130 HG2 -0.13 -0.02 0.01 -0.04 2.34 2.17 2jgqA1 GLU 130 HG3 -0.19 0.03 -0.00 -0.04 2.34 2.13 2jgqA1 LYS 131 H -0.03 0.48 -0.41 -0.55 8.42 7.91 2jgqA1 LYS 131 HA -0.03 0.10 0.66 -0.75 4.32 4.29 2jgqA1 LYS 131 HB2 -0.00 0.06 0.12 -0.04 1.87 2.01 2jgqA1 LYS 131 HB3 -0.01 -0.09 0.13 -0.04 1.79 1.79 2jgqA1 LYS 131 HG2 -0.03 0.34 0.09 -0.04 1.46 1.82 2jgqA1 LYS 131 HG3 -0.01 -0.09 0.00 -0.04 1.46 1.32 2jgqA1 LYS 131 HD2 -0.02 -0.04 0.01 -0.04 1.69 1.61 2jgqA1 LYS 131 HD3 -0.03 0.06 -0.16 -0.04 1.68 1.50 2jgqA1 LYS 131 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.87 2jgqA1 LYS 131 HE3 -0.03 0.03 -0.06 -0.04 2.99 2.89 2jgqA1 GLY 132 H 0.01 0.40 -0.22 -0.55 8.43 8.07 2jgqA1 GLY 132 HA2 -0.05 0.07 0.29 -0.51 4.01 3.81 2jgqA1 GLY 132 HA3 -0.05 0.18 0.97 -0.51 4.01 4.60 2jgqA1 PHE 133 H -0.06 0.19 0.17 -0.55 8.34 8.09 2jgqA1 PHE 133 HA -0.05 0.10 0.45 -0.75 4.62 4.37 2jgqA1 PHE 133 HB2 -0.05 -0.01 0.15 -0.04 3.15 3.20 2jgqA1 PHE 133 HB3 -0.08 0.06 0.02 -0.04 3.06 3.02 2jgqA1 PHE 133 HD2 -0.02 -0.02 -0.03 -0.04 7.28 7.16 2jgqA1 PHE 133 HE2 0.00 0.03 -0.00 -0.04 7.38 7.37 2jgqA1 PHE 133 HZ 0.01 0.02 -0.00 -0.04 7.32 7.30 2jgqA1 LYS 134 H 0.07 0.14 -0.03 -0.55 8.42 8.04 2jgqA1 LYS 134 HA -0.01 0.10 0.40 -0.75 4.32 4.05 2jgqA1 LYS 134 HB2 0.01 0.00 0.07 -0.04 1.87 1.91 2jgqA1 LYS 134 HB3 0.01 0.05 -0.07 -0.04 1.79 1.75 2jgqA1 LYS 134 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 2jgqA1 LYS 134 HG3 0.02 -0.04 0.06 -0.04 1.46 1.46 2jgqA1 LYS 134 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 2jgqA1 LYS 134 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 2jgqA1 LYS 134 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2jgqA1 LYS 134 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 2jgqA1 ALA 135 H 0.03 0.15 -0.43 -0.55 8.40 7.61 2jgqA1 ALA 135 HA 0.05 0.05 0.36 -0.75 4.34 4.05 2jgqA1 ALA 135 HB3 0.03 0.07 -0.03 -0.04 1.41 1.44 2jgqA1 VAL 136 H 0.05 0.39 -0.25 -0.55 8.24 7.89 2jgqA1 VAL 136 HA 0.12 -0.04 0.42 -0.75 4.13 3.88 2jgqA1 VAL 136 HB 0.01 0.11 0.13 -0.04 2.12 2.33 2jgqA1 VAL 136 HG13 0.10 -0.02 -0.09 -0.04 0.97 0.92 2jgqA1 VAL 136 HG23 0.10 0.05 -0.05 -0.04 0.95 1.01 2jgqA1 LYS 137 H -0.12 0.59 -0.04 -0.55 8.42 8.29 2jgqA1 LYS 137 HA -0.41 0.03 0.38 -0.75 4.32 3.56 2jgqA1 LYS 137 HB2 -0.23 0.05 0.15 -0.04 1.87 1.79 2jgqA1 LYS 137 HB3 -0.55 0.01 -0.00 -0.04 1.79 1.21 2jgqA1 LYS 137 HG2 -1.50 -0.03 0.02 -0.04 1.46 -0.09 2jgqA1 LYS 137 HG3 -0.42 0.19 0.06 -0.04 1.46 1.25 2jgqA1 LYS 137 HD2 -0.76 0.04 -0.02 -0.04 1.69 0.91 2jgqA1 LYS 137 HD3 -0.47 -0.01 -0.03 -0.04 1.68 1.13 2jgqA1 LYS 137 HE2 -0.10 -0.10 -0.20 -0.04 2.99 2.55 2jgqA1 LYS 137 HE3 -0.13 0.02 -0.03 -0.04 2.99 2.80 2jgqA1 GLU 138 H 0.01 0.61 -0.15 -0.55 8.60 8.52 2jgqA1 GLU 138 HA 0.06 0.05 0.36 -0.75 4.29 4.00 2jgqA1 GLU 138 HB2 0.06 0.15 0.16 -0.04 2.09 2.41 2jgqA1 GLU 138 HB3 0.08 -0.02 -0.05 -0.04 1.99 1.95 2jgqA1 GLU 138 HG2 0.03 -0.00 0.01 -0.04 2.34 2.34 2jgqA1 GLU 138 HG3 0.04 -0.03 -0.02 -0.04 2.34 2.29 2jgqA1 PHE 139 H 0.22 0.53 -0.14 -0.55 8.34 8.40 2jgqA1 PHE 139 HA 0.04 0.02 0.40 -0.75 4.62 4.34 2jgqA1 PHE 139 HB2 0.05 0.04 0.16 -0.04 3.15 3.36 2jgqA1 PHE 139 HB3 0.07 0.02 0.19 -0.04 3.06 3.30 2jgqA1 PHE 139 HD2 0.07 0.01 -0.10 -0.04 7.28 7.22 2jgqA1 PHE 139 HE2 0.05 0.10 -0.06 -0.04 7.38 7.44 2jgqA1 PHE 139 HZ 0.04 0.04 0.06 -0.04 7.32 7.42 2jgqA1 LEU 140 H 0.26 0.66 -0.04 -0.55 8.37 8.70 2jgqA1 LEU 140 HA 0.08 -0.04 0.39 -0.75 4.35 4.03 2jgqA1 LEU 140 HB2 0.24 0.12 0.10 -0.04 1.64 2.05 2jgqA1 LEU 140 HB3 0.14 -0.00 -0.02 -0.04 1.64 1.71 2jgqA1 LEU 140 HG 0.28 0.13 0.08 -0.04 1.64 2.09 2jgqA1 LEU 140 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.83 2jgqA1 LEU 140 HD23 0.40 -0.05 -0.10 -0.04 0.89 1.10 2jgqA1 SER 141 H 0.15 0.70 -0.13 -0.55 8.46 8.64 2jgqA1 SER 141 HA 0.03 0.03 0.39 -0.75 4.49 4.19 2jgqA1 SER 141 HB2 0.06 -0.04 0.04 -0.04 3.95 3.98 2jgqA1 SER 141 HB3 0.24 -0.02 0.08 -0.04 3.93 4.20 2jgqA1 GLU 142 H -0.05 0.48 -0.34 -0.55 8.60 8.15 2jgqA1 GLU 142 HA -0.05 0.04 0.50 -0.75 4.29 4.02 2jgqA1 GLU 142 HB2 -0.05 0.01 0.11 -0.04 2.09 2.12 2jgqA1 GLU 142 HB3 -0.20 0.14 0.20 -0.04 1.99 2.09 2jgqA1 GLU 142 HG2 -0.14 -0.03 -0.13 -0.04 2.34 2.01 2jgqA1 GLU 142 HG3 -0.07 -0.03 0.07 -0.04 2.34 2.28 2jgqA1 GLN 143 H -0.19 0.41 -0.13 -0.55 8.47 8.02 2jgqA1 GLN 143 HA -0.11 0.01 0.48 -0.75 4.36 3.99 2jgqA1 GLN 143 HB2 -0.07 0.14 0.17 -0.04 2.15 2.35 2jgqA1 GLN 143 HB3 0.00 -0.01 0.04 -0.04 2.02 2.01 2jgqA1 GLN 143 HG2 -0.35 -0.04 0.05 -0.04 2.40 2.02 2jgqA1 GLN 143 HG3 -0.73 0.15 0.03 -0.04 2.39 1.80 2jgqA1 GLN 143 HE21 0.13 0.00 0.10 -0.04 6.97 7.16 2jgqA1 GLN 143 HE22 -0.02 -0.00 0.05 -0.04 7.69 7.68 2jgqA1 LEU 144 H -0.05 0.43 -0.21 -0.55 8.37 7.99 2jgqA1 LEU 144 HA -0.11 0.05 0.42 -0.75 4.35 3.96 2jgqA1 LEU 144 HB2 -0.06 0.10 0.06 -0.04 1.64 1.69 2jgqA1 LEU 144 HB3 -0.10 -0.00 -0.00 -0.04 1.64 1.49 2jgqA1 LEU 144 HG -0.01 0.03 -0.04 -0.04 1.64 1.57 2jgqA1 LEU 144 HD13 -0.08 -0.01 -0.11 -0.04 0.93 0.68 2jgqA1 LEU 144 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.70 2jgqA1 GLU 145 H -0.08 0.27 -0.50 -0.55 8.60 7.74 2jgqA1 GLU 145 HA -0.09 0.06 0.43 -0.75 4.29 3.94 2jgqA1 GLU 145 HB2 -0.06 0.17 0.18 -0.04 2.09 2.34 2jgqA1 GLU 145 HB3 -0.06 -0.06 -0.03 -0.04 1.99 1.79 2jgqA1 GLU 145 HG2 -0.04 0.06 0.05 -0.04 2.34 2.37 2jgqA1 GLU 145 HG3 -0.03 -0.08 0.04 -0.04 2.34 2.22 2jgqA1 ASN 146 H -0.12 0.27 -0.50 -0.55 8.53 7.64 2jgqA1 ASN 146 HA -0.10 0.00 0.35 -0.75 4.76 4.26 2jgqA1 ASN 146 HB2 -0.05 0.04 0.12 -0.04 2.88 2.94 2jgqA1 ASN 146 HB3 -0.13 0.07 -0.01 -0.04 2.79 2.68 2jgqA1 ASN 146 HD21 0.06 0.24 0.13 -0.04 7.03 7.42 2jgqA1 ASN 146 HD22 0.12 0.02 -0.07 -0.04 7.74 7.77 2jgqA1 ILE 147 H -0.34 0.36 -0.49 -0.55 8.25 7.23 2jgqA1 ILE 147 HA -0.61 0.20 0.98 -0.75 4.18 4.01 2jgqA1 ILE 147 HB -1.99 -0.12 0.03 -0.04 1.89 -0.23 2jgqA1 ILE 147 HG12 -0.59 0.03 -0.08 -0.04 1.49 0.80 2jgqA1 ILE 147 HG13 -0.46 0.01 -0.40 -0.04 1.21 0.32 2jgqA1 ILE 147 HG23 -1.40 -0.01 -0.25 -0.04 0.93 -0.77 2jgqA1 ILE 147 HD13 -0.52 0.00 -0.17 -0.04 0.88 0.15 2jgqA1 ASP 148 H -0.76 0.17 0.05 -0.55 8.40 7.31 2jgqA1 ASP 148 HA -0.05 0.17 0.78 -0.75 4.63 4.78 2jgqA1 ASP 148 HB2 0.19 0.05 0.05 -0.04 2.71 2.96 2jgqA1 ASP 148 HB3 0.38 0.01 0.21 -0.04 2.70 3.26 2jgqA1 LEU 149 H -0.07 0.31 0.06 -0.55 8.37 8.12 2jgqA1 LEU 149 HA -0.04 0.11 0.33 -0.75 4.35 4.00 2jgqA1 LEU 149 HB2 -0.05 -0.00 0.05 -0.04 1.64 1.60 2jgqA1 LEU 149 HB3 -0.05 -0.04 0.13 -0.04 1.64 1.64 2jgqA1 LEU 149 HG -0.12 0.10 0.00 -0.04 1.64 1.59 2jgqA1 LEU 149 HD13 -0.09 0.00 -0.05 -0.04 0.93 0.75 2jgqA1 LEU 149 HD23 -0.14 -0.02 -0.09 -0.04 0.89 0.60 2jgqA1 ASN 150 H 0.06 -0.02 -0.52 -0.55 8.53 7.50 2jgqA1 ASN 150 HA 0.03 0.23 0.81 -0.75 4.76 5.08 2jgqA1 ASN 150 HB2 0.04 -0.04 -0.01 -0.04 2.88 2.83 2jgqA1 ASN 150 HB3 0.04 0.01 0.08 -0.04 2.79 2.88 2jgqA1 ASN 150 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.96 2jgqA1 ASN 150 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.65 2jgqA1 TYR 151 H 0.25 0.33 -0.19 -0.55 8.29 8.13 2jgqA1 TYR 151 HA 0.04 0.07 0.48 -0.75 4.56 4.39 2jgqA1 TYR 151 HB2 0.14 -0.05 0.11 -0.04 3.06 3.22 2jgqA1 TYR 151 HB3 0.21 0.09 0.15 -0.04 2.98 3.39 2jgqA1 TYR 151 HD2 0.03 0.01 -0.04 -0.04 7.15 7.11 2jgqA1 TYR 151 HE2 -0.03 0.09 -0.04 -0.04 6.85 6.82 2jgqA1 PRO 152 HA -0.09 0.11 0.38 -0.51 4.44 4.33 2jgqA1 PRO 152 HB2 -0.10 0.04 0.01 -0.04 2.28 2.19 2jgqA1 PRO 152 HB3 -0.05 0.00 0.12 -0.04 2.02 2.06 2jgqA1 PRO 152 HG2 -0.10 0.02 0.08 -0.04 2.03 1.98 2jgqA1 PRO 152 HG3 -0.01 -0.00 0.10 -0.04 2.03 2.07 2jgqA1 PRO 152 HD2 0.14 -0.02 0.29 -0.04 3.68 4.05 2jgqA1 PRO 152 HD3 0.03 0.32 0.32 -0.04 3.65 4.28 2jgqA1 ASN 153 H -1.29 0.04 -0.42 -0.55 8.53 6.32 2jgqA1 ASN 153 HA -0.19 0.23 0.78 -0.75 4.76 4.82 2jgqA1 ASN 153 HB2 -0.48 -0.07 -0.01 -0.04 2.88 2.28 2jgqA1 ASN 153 HB3 -0.35 0.13 0.13 -0.04 2.79 2.66 2jgqA1 ASN 153 HD21 0.05 -0.06 -0.07 -0.04 7.03 6.92 2jgqA1 ASN 153 HD22 0.06 0.26 -0.32 -0.04 7.74 7.70 2jgqA1 LEU 154 H -0.16 0.32 -0.50 -0.55 8.37 7.48 2jgqA1 LEU 154 HA 0.15 0.12 0.89 -0.75 4.35 4.76 2jgqA1 LEU 154 HB2 0.35 -0.10 0.02 -0.04 1.64 1.86 2jgqA1 LEU 154 HB3 0.08 0.16 0.05 -0.04 1.64 1.89 2jgqA1 LEU 154 HG 0.08 -0.01 -0.45 -0.04 1.64 1.22 2jgqA1 LEU 154 HD13 0.26 -0.01 -0.03 -0.04 0.93 1.12 2jgqA1 LEU 154 HD23 0.05 0.02 -0.10 -0.04 0.89 0.82 2jgqA1 VAL 155 H 0.10 0.66 0.38 -0.55 8.24 8.83 2jgqA1 VAL 155 HA 0.00 0.28 0.84 -0.75 4.13 4.50 2jgqA1 VAL 155 HB -0.02 -0.07 -0.03 -0.04 2.12 1.96 2jgqA1 VAL 155 HG13 -0.07 -0.03 -0.33 -0.04 0.97 0.50 2jgqA1 VAL 155 HG23 -0.07 0.02 -0.24 -0.04 0.95 0.62 2jgqA1 VAL 156 H 0.01 0.68 0.19 -0.55 8.24 8.57 2jgqA1 VAL 156 HA 0.07 0.27 1.06 -0.75 4.13 4.77 2jgqA1 VAL 156 HB -0.01 0.05 0.08 -0.04 2.12 2.19 2jgqA1 VAL 156 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 2jgqA1 VAL 156 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.77 2jgqA1 ALA 157 H -0.00 0.66 0.12 -0.55 8.40 8.63 2jgqA1 ALA 157 HA -0.02 0.19 0.87 -0.75 4.34 4.63 2jgqA1 ALA 157 HB3 -0.11 -0.03 -0.21 -0.04 1.41 1.03 2jgqA1 TYR 158 H 0.07 0.82 0.24 -0.55 8.29 8.87 2jgqA1 TYR 158 HA -0.08 0.13 0.82 -0.75 4.56 4.68 2jgqA1 TYR 158 HB2 -0.12 0.02 -0.01 -0.04 3.06 2.90 2jgqA1 TYR 158 HB3 -0.04 0.11 0.20 -0.04 2.98 3.21 2jgqA1 TYR 158 HD2 0.25 0.04 -0.10 -0.04 7.15 7.30 2jgqA1 TYR 158 HE2 0.15 -0.10 -0.05 -0.04 6.85 6.80 2jgqA1 GLU 159 H -0.38 0.80 0.31 -0.55 8.60 8.78 2jgqA1 GLU 159 HA -0.70 0.47 1.06 -0.75 4.29 4.36 2jgqA1 GLU 159 HB2 -0.39 -0.03 0.07 -0.04 2.09 1.70 2jgqA1 GLU 159 HB3 -0.42 -0.06 -0.13 -0.04 1.99 1.34 2jgqA1 GLU 159 HG2 -0.45 -0.06 -0.17 -0.04 2.34 1.62 2jgqA1 GLU 159 HG3 -0.32 0.04 -0.48 -0.04 2.34 1.54 2jgqA1 PRO 160 HA -0.44 -0.10 0.61 -0.51 4.44 4.00 2jgqA1 PRO 160 HB2 -2.29 -0.06 0.03 -0.04 2.28 -0.08 2jgqA1 PRO 160 HB3 -0.46 0.02 0.13 -0.04 2.02 1.67 2jgqA1 PRO 160 HG2 -0.91 -0.02 0.14 -0.04 2.03 1.20 2jgqA1 PRO 160 HG3 -0.62 0.04 0.09 -0.04 2.03 1.49 2jgqA1 PRO 160 HD2 -0.65 0.42 0.32 -0.04 3.68 3.73 2jgqA1 PRO 160 HD3 -1.24 0.11 0.05 -0.04 3.65 2.52 2jgqA1 ILE 161 H -0.21 0.35 0.19 -0.55 8.25 8.03 2jgqA1 ILE 161 HA -0.20 0.07 0.34 -0.75 4.18 3.64 2jgqA1 ILE 161 HB 0.04 -0.12 0.02 -0.04 1.89 1.79 2jgqA1 ILE 161 HG12 -0.04 0.06 -0.40 -0.04 1.49 1.07 2jgqA1 ILE 161 HG13 -0.01 -0.04 -0.22 -0.04 1.21 0.90 2jgqA1 ILE 161 HG23 -0.01 0.00 -0.03 -0.04 0.93 0.85 2jgqA1 ILE 161 HD13 -0.09 0.06 -0.06 -0.04 0.88 0.75 2jgqA1 TRP 162 H -0.28 0.11 -0.23 -0.55 7.97 7.02 2jgqA1 TRP 162 HA -0.02 0.13 0.42 -0.75 4.62 4.40 2jgqA1 TRP 162 HB2 -0.01 0.11 0.09 -0.04 3.23 3.38 2jgqA1 TRP 162 HB3 -0.02 -0.17 0.11 -0.04 3.23 3.11 2jgqA1 TRP 162 HD1 -0.03 -0.13 -0.25 -0.04 7.22 6.77 2jgqA1 TRP 162 HE1 0.04 -0.01 -0.11 -0.04 10.20 10.08 2jgqA1 TRP 162 HE3 0.01 0.10 -0.27 -0.04 7.59 7.39 2jgqA1 TRP 162 HZ2 0.11 -0.01 -0.01 -0.04 7.44 7.49 2jgqA1 TRP 162 HZ3 0.03 0.10 -0.15 -0.04 7.13 7.07 2jgqA1 TRP 162 HH2 0.06 -0.11 0.03 -0.04 7.19 7.14 2jgqA1 ALA 163 H -0.47 0.44 -0.64 -0.55 8.40 7.18 2jgqA1 ALA 163 HA -0.04 0.31 0.74 -0.75 4.34 4.59 2jgqA1 ALA 163 HB3 -0.48 0.04 0.02 -0.04 1.41 0.95 2jgqA1 ILE 164 H -0.17 0.32 -0.13 -0.55 8.25 7.71 2jgqA1 ILE 164 HA -0.14 -0.13 0.62 -0.75 4.18 3.79 2jgqA1 ILE 164 HB -0.08 0.11 0.13 -0.04 1.89 2.01 2jgqA1 ILE 164 HG12 -0.24 -0.07 -0.10 -0.04 1.49 1.03 2jgqA1 ILE 164 HG13 -0.28 0.17 -0.12 -0.04 1.21 0.94 2jgqA1 ILE 164 HG23 0.00 -0.04 -0.10 -0.04 0.93 0.75 2jgqA1 ILE 164 HD13 -0.27 -0.00 -0.06 -0.04 0.88 0.50 2jgqA1 GLY 165 H -0.08 -0.05 0.24 -0.55 8.43 7.99 2jgqA1 GLY 165 HA2 -0.07 -0.08 0.35 -0.51 4.01 3.70 2jgqA1 GLY 165 HA3 -0.01 0.05 0.44 -0.51 4.01 3.98 2jgqA1 THR 166 H -0.04 0.06 -0.37 -0.55 8.28 7.38 2jgqA1 THR 166 HA 0.01 0.10 0.63 -0.75 4.39 4.38 2jgqA1 THR 166 HB 0.02 0.04 -0.23 -0.04 4.32 4.11 2jgqA1 THR 166 HG23 0.06 0.01 0.11 -0.04 1.22 1.35 2jgqA1 SER 169 HA 0.04 0.07 0.34 -0.75 4.49 4.19 2jgqA1 SER 169 HB2 0.04 0.11 0.21 -0.04 3.95 4.26 2jgqA1 SER 169 HB3 0.04 -0.08 0.07 -0.04 3.93 3.92 2jgqA1 ALA 170 H 0.04 0.15 0.10 -0.55 8.40 8.15 2jgqA1 ALA 170 HA 0.39 -0.02 0.41 -0.75 4.34 4.37 2jgqA1 ALA 170 HB3 -0.08 -0.01 0.08 -0.04 1.41 1.35 2jgqA1 SER 171 H 0.24 0.03 0.20 -0.55 8.46 8.38 2jgqA1 SER 171 HA 0.03 0.23 0.50 -0.75 4.49 4.49 2jgqA1 SER 171 HB2 0.04 -0.02 0.18 -0.04 3.95 4.10 2jgqA1 SER 171 HB3 0.08 0.16 0.17 -0.04 3.93 4.30 2jgqA1 LEU 172 H -0.02 0.22 0.18 -0.55 8.37 8.21 2jgqA1 LEU 172 HA -0.07 0.17 0.44 -0.75 4.35 4.13 2jgqA1 LEU 172 HB2 -0.03 -0.04 0.10 -0.04 1.64 1.62 2jgqA1 LEU 172 HB3 -0.04 0.08 0.03 -0.04 1.64 1.67 2jgqA1 LEU 172 HG -0.05 -0.03 0.08 -0.04 1.64 1.61 2jgqA1 LEU 172 HD13 -0.05 0.02 -0.01 -0.04 0.93 0.85 2jgqA1 LEU 172 HD23 -0.09 0.04 -0.10 -0.04 0.89 0.70 2jgqA1 GLU 173 H 0.01 0.08 -0.11 -0.55 8.60 8.04 2jgqA1 GLU 173 HA 0.03 0.13 0.40 -0.75 4.29 4.11 2jgqA1 GLU 173 HB2 0.04 -0.07 0.07 -0.04 2.09 2.09 2jgqA1 GLU 173 HB3 0.04 0.05 -0.01 -0.04 1.99 2.03 2jgqA1 GLU 173 HG2 0.01 0.05 0.02 -0.04 2.34 2.38 2jgqA1 GLU 173 HG3 -0.02 0.06 0.03 -0.04 2.34 2.36 2jgqA1 ASP 174 H 0.08 0.00 -0.37 -0.55 8.40 7.56 2jgqA1 ASP 174 HA 0.11 0.04 0.38 -0.75 4.63 4.41 2jgqA1 ASP 174 HB2 0.18 0.21 0.14 -0.04 2.71 3.19 2jgqA1 ASP 174 HB3 0.31 0.02 -0.03 -0.04 2.70 2.96 2jgqA1 ILE 175 H 0.01 0.62 -0.11 -0.55 8.25 8.22 2jgqA1 ILE 175 HA 0.07 -0.01 0.40 -0.75 4.18 3.89 2jgqA1 ILE 175 HB -0.17 0.04 0.10 -0.04 1.89 1.82 2jgqA1 ILE 175 HG12 -0.46 -0.04 -0.01 -0.04 1.49 0.93 2jgqA1 ILE 175 HG13 -0.17 0.00 -0.08 -0.04 1.21 0.93 2jgqA1 ILE 175 HG23 -0.50 0.01 -0.08 -0.04 0.93 0.32 2jgqA1 ILE 175 HD13 -0.71 0.00 -0.12 -0.04 0.88 0.01 2jgqA1 TYR 176 H 0.11 0.65 -0.17 -0.55 8.29 8.32 2jgqA1 TYR 176 HA -0.04 0.04 0.38 -0.75 4.56 4.19 2jgqA1 TYR 176 HB2 -0.04 0.04 0.11 -0.04 3.06 3.13 2jgqA1 TYR 176 HB3 -0.03 0.02 0.17 -0.04 2.98 3.11 2jgqA1 TYR 176 HD2 -0.02 -0.01 -0.08 -0.04 7.15 7.00 2jgqA1 TYR 176 HE2 -0.00 -0.00 -0.02 -0.04 6.85 6.78 2jgqA1 LEU 177 H 0.12 0.50 -0.11 -0.55 8.37 8.34 2jgqA1 LEU 177 HA -0.08 0.08 0.50 -0.75 4.35 4.10 2jgqA1 LEU 177 HB2 -0.04 0.05 0.16 -0.04 1.64 1.76 2jgqA1 LEU 177 HB3 -0.17 -0.06 -0.01 -0.04 1.64 1.36 2jgqA1 LEU 177 HG 0.14 0.10 0.09 -0.04 1.64 1.92 2jgqA1 LEU 177 HD13 -0.13 -0.03 -0.02 -0.04 0.93 0.71 2jgqA1 LEU 177 HD23 0.09 -0.00 -0.01 -0.04 0.89 0.92 2jgqA1 THR 178 H 0.03 0.65 0.01 -0.55 8.28 8.43 2jgqA1 THR 178 HA -0.03 -0.00 0.44 -0.75 4.39 4.04 2jgqA1 THR 178 HB 0.08 0.07 0.13 -0.04 4.32 4.56 2jgqA1 THR 178 HG23 -0.53 -0.02 -0.09 -0.04 1.22 0.53 2jgqA1 HIS 179 H 0.18 0.56 -0.07 -0.55 8.41 8.54 2jgqA1 HIS 179 HA -0.10 -0.01 0.41 -0.75 4.63 4.17 2jgqA1 HIS 179 HB2 -0.06 0.25 0.12 -0.04 3.26 3.53 2jgqA1 HIS 179 HB3 -0.06 0.09 -0.02 -0.04 3.20 3.17 2jgqA1 HIS 179 HD2 0.05 -0.16 0.04 -0.04 6.97 6.85 2jgqA1 HIS 179 HE1 0.21 -0.04 -0.39 -0.04 7.75 7.49 2jgqA1 GLY 180 H -0.08 0.26 -0.54 -0.55 8.43 7.52 2jgqA1 GLY 180 HA2 -0.13 0.04 0.41 -0.51 4.01 3.82 2jgqA1 GLY 180 HA3 -0.19 0.05 0.32 -0.51 4.01 3.68 2jgqA1 PHE 181 H 0.07 0.41 -0.20 -0.55 8.34 8.07 2jgqA1 PHE 181 HA -0.07 0.05 0.52 -0.75 4.62 4.36 2jgqA1 PHE 181 HB2 -0.09 -0.05 0.11 -0.04 3.15 3.08 2jgqA1 PHE 181 HB3 -0.11 0.15 0.22 -0.04 3.06 3.28 2jgqA1 PHE 181 HD2 -0.07 0.02 -0.03 -0.04 7.28 7.16 2jgqA1 PHE 181 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.28 2jgqA1 PHE 181 HZ -0.02 0.03 -0.04 -0.04 7.32 7.25 2jgqA1 LEU 182 H -0.07 0.55 0.01 -0.55 8.37 8.31 2jgqA1 LEU 182 HA -0.44 -0.03 0.36 -0.75 4.35 3.49 2jgqA1 LEU 182 HB2 -0.23 0.13 0.13 -0.04 1.64 1.63 2jgqA1 LEU 182 HB3 -0.21 -0.00 -0.01 -0.04 1.64 1.38 2jgqA1 LEU 182 HG -0.15 0.20 0.01 -0.04 1.64 1.66 2jgqA1 LEU 182 HD13 -0.45 -0.02 -0.11 -0.04 0.93 0.31 2jgqA1 LEU 182 HD23 -0.09 -0.03 -0.07 -0.04 0.89 0.66 2jgqA1 LYS 183 H -0.14 0.55 -0.32 -0.55 8.42 7.96 2jgqA1 LYS 183 HA -0.11 0.06 0.34 -0.75 4.32 3.86 2jgqA1 LYS 183 HB2 -0.09 0.10 0.10 -0.04 1.87 1.95 2jgqA1 LYS 183 HB3 -0.07 -0.05 0.02 -0.04 1.79 1.65 2jgqA1 LYS 183 HG2 -0.05 0.12 0.10 -0.04 1.46 1.59 2jgqA1 LYS 183 HG3 -0.04 -0.10 0.03 -0.04 1.46 1.31 2jgqA1 LYS 183 HD2 -0.04 -0.02 0.03 -0.04 1.69 1.63 2jgqA1 LYS 183 HD3 -0.06 -0.01 0.00 -0.04 1.68 1.57 2jgqA1 LYS 183 HE2 0.01 0.05 0.05 -0.04 2.99 3.05 2jgqA1 LYS 183 HE3 0.01 -0.05 0.03 -0.04 2.99 2.94 2jgqA1 GLN 184 H -0.24 0.43 -0.56 -0.55 8.47 7.55 2jgqA1 GLN 184 HA -0.10 0.06 0.57 -0.75 4.36 4.14 2jgqA1 GLN 184 HB2 -0.29 0.20 0.15 -0.04 2.15 2.17 2jgqA1 GLN 184 HB3 -0.11 -0.11 0.05 -0.04 2.02 1.81 2jgqA1 GLN 184 HG2 -0.04 -0.07 0.04 -0.04 2.40 2.29 2jgqA1 GLN 184 HG3 -0.07 0.18 0.07 -0.04 2.39 2.53 2jgqA1 GLN 184 HE21 0.08 -0.12 -0.04 -0.04 6.97 6.86 2jgqA1 GLN 184 HE22 0.01 0.13 -0.06 -0.04 7.69 7.73 2jgqA1 ILE 185 H -0.32 0.35 -0.14 -0.55 8.25 7.59 2jgqA1 ILE 185 HA -0.16 0.10 0.77 -0.75 4.18 4.13 2jgqA1 ILE 185 HB -0.30 0.06 0.08 -0.04 1.89 1.68 2jgqA1 ILE 185 HG12 -0.78 0.10 -0.06 -0.04 1.49 0.71 2jgqA1 ILE 185 HG13 -0.49 -0.10 -0.05 -0.04 1.21 0.54 2jgqA1 ILE 185 HG23 -0.13 -0.03 -0.07 -0.04 0.93 0.66 2jgqA1 ILE 185 HD13 -0.15 0.00 -0.10 -0.04 0.88 0.59 2jgqA1 LEU 186 H -0.16 0.42 0.01 -0.55 8.37 8.09 2jgqA1 LEU 186 HA -0.08 0.05 0.66 -0.75 4.35 4.22 2jgqA1 LEU 186 HB2 -0.09 0.07 -0.05 -0.04 1.64 1.53 2jgqA1 LEU 186 HB3 -0.06 0.03 0.04 -0.04 1.64 1.60 2jgqA1 LEU 186 HG -0.14 0.03 -0.03 -0.04 1.64 1.47 2jgqA1 LEU 186 HD13 -0.09 -0.01 -0.14 -0.04 0.93 0.65 2jgqA1 LEU 186 HD23 -0.08 -0.01 -0.09 -0.04 0.89 0.67 2jgqA1 ASN 187 H -0.04 0.15 0.15 -0.55 8.53 8.25 2jgqA1 ASN 187 HA -0.03 0.02 0.43 -0.75 4.76 4.43 2jgqA1 ASN 187 HB2 -0.01 0.16 0.15 -0.04 2.88 3.14 2jgqA1 ASN 187 HB3 -0.02 0.00 0.13 -0.04 2.79 2.87 2jgqA1 ASN 187 HD21 -0.00 -0.01 0.03 -0.04 7.03 7.00 2jgqA1 ASN 187 HD22 -0.00 0.01 0.04 -0.04 7.74 7.74 2jgqA1 GLN 188 H -0.02 0.09 0.18 -0.55 8.47 8.17 2jgqA1 GLN 188 HA -0.03 0.19 0.38 -0.75 4.36 4.15 2jgqA1 GLN 188 HB2 -0.01 0.02 0.10 -0.04 2.15 2.21 2jgqA1 GLN 188 HB3 -0.02 0.03 0.14 -0.04 2.02 2.13 2jgqA1 GLN 188 HG2 -0.01 -0.02 0.05 -0.04 2.40 2.37 2jgqA1 GLN 188 HG3 -0.01 -0.13 0.06 -0.04 2.39 2.27 2jgqA1 GLN 188 HE21 -0.00 0.00 -0.06 -0.04 6.97 6.87 2jgqA1 GLN 188 HE22 -0.00 -0.04 -0.04 -0.04 7.69 7.57 2jgqA1 LYS 189 H -0.01 -0.06 -0.38 -0.55 8.42 7.42 2jgqA1 LYS 189 HA -0.00 0.17 0.59 -0.75 4.32 4.32 2jgqA1 LYS 189 HB2 -0.01 -0.03 0.00 -0.04 1.87 1.79 2jgqA1 LYS 189 HB3 -0.01 0.06 0.08 -0.04 1.79 1.88 2jgqA1 LYS 189 HG2 -0.00 0.05 -0.03 -0.04 1.46 1.43 2jgqA1 LYS 189 HG3 -0.01 -0.11 -0.04 -0.04 1.46 1.27 2jgqA1 LYS 189 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2jgqA1 LYS 189 HD3 -0.00 0.04 0.01 -0.04 1.68 1.69 2jgqA1 LYS 189 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2jgqA1 LYS 189 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 2jgqA1 THR 190 H -0.02 0.28 -0.36 -0.55 8.28 7.63 2jgqA1 THR 190 HA -0.01 0.24 0.57 -0.75 4.39 4.44 2jgqA1 THR 190 HB -0.02 -0.01 0.04 -0.04 4.32 4.29 2jgqA1 THR 190 HG23 0.00 0.09 -0.20 -0.04 1.22 1.07 2jgqA1 PRO 191 HA 0.02 0.07 0.47 -0.51 4.44 4.48 2jgqA1 PRO 191 HB2 -0.01 -0.12 0.01 -0.04 2.28 2.12 2jgqA1 PRO 191 HB3 0.02 0.05 0.01 -0.04 2.02 2.06 2jgqA1 PRO 191 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 2jgqA1 PRO 191 HG3 0.02 0.09 0.07 -0.04 2.03 2.17 2jgqA1 PRO 191 HD2 -0.00 0.20 0.37 -0.04 3.68 4.21 2jgqA1 PRO 191 HD3 -0.00 0.33 0.40 -0.04 3.65 4.33 2jgqA1 LEU 192 H 0.03 0.17 0.15 -0.55 8.37 8.17 2jgqA1 LEU 192 HA -0.01 0.28 1.00 -0.75 4.35 4.87 2jgqA1 LEU 192 HB2 -0.05 0.06 -0.03 -0.04 1.64 1.57 2jgqA1 LEU 192 HB3 0.01 0.04 0.19 -0.04 1.64 1.84 2jgqA1 LEU 192 HG -0.17 -0.04 -0.17 -0.04 1.64 1.22 2jgqA1 LEU 192 HD13 -0.17 0.01 -0.06 -0.04 0.93 0.67 2jgqA1 LEU 192 HD23 -0.27 0.01 0.02 -0.04 0.89 0.61 2jgqA1 LEU 193 H 0.02 0.69 0.24 -0.55 8.37 8.78 2jgqA1 LEU 193 HA 0.14 0.18 0.76 -0.75 4.35 4.67 2jgqA1 LEU 193 HB2 -0.01 -0.14 -0.24 -0.04 1.64 1.22 2jgqA1 LEU 193 HB3 0.04 -0.05 -0.50 -0.04 1.64 1.10 2jgqA1 LEU 193 HG -0.01 0.11 -0.34 -0.04 1.64 1.36 2jgqA1 LEU 193 HD13 -0.06 0.00 -0.39 -0.04 0.93 0.44 2jgqA1 LEU 193 HD23 0.03 -0.02 -0.46 -0.04 0.89 0.41 2jgqA1 TYR 194 H 0.22 0.60 0.37 -0.55 8.29 8.93 2jgqA1 TYR 194 HA 0.22 0.26 1.04 -0.75 4.56 5.33 2jgqA1 TYR 194 HB2 0.03 0.03 0.10 -0.04 3.06 3.18 2jgqA1 TYR 194 HB3 0.03 0.04 0.18 -0.04 2.98 3.19 2jgqA1 TYR 194 HD2 0.10 -0.03 -0.05 -0.04 7.15 7.14 2jgqA1 TYR 194 HE2 -0.13 -0.08 -0.10 -0.04 6.85 6.50 2jgqA1 GLY 195 H -1.01 0.70 0.40 -0.55 8.43 7.97 2jgqA1 GLY 195 HA2 -0.44 0.14 0.89 -0.51 4.01 4.08 2jgqA1 GLY 195 HA3 -0.40 -0.02 0.28 -0.51 4.01 3.36 2jgqA1 GLY 196 H -0.28 0.03 0.17 -0.55 8.43 7.80 2jgqA1 GLY 196 HA2 -0.23 -0.12 0.27 -0.51 4.01 3.42 2jgqA1 GLY 196 HA3 -0.35 0.23 0.85 -0.51 4.01 4.23 2jgqA1 SER 197 H -0.12 -0.12 0.30 -0.55 8.46 7.98 2jgqA1 SER 197 HA -0.08 -0.05 0.44 -0.75 4.49 4.06 2jgqA1 SER 197 HB2 0.01 0.20 0.36 -0.04 3.95 4.48 2jgqA1 SER 197 HB3 -0.01 0.01 0.74 -0.04 3.93 4.64 2jgqA1 VAL 198 H -0.04 -0.14 -0.05 -0.55 8.24 7.46 2jgqA1 VAL 198 HA 0.07 0.15 0.45 -0.75 4.13 4.04 2jgqA1 VAL 198 HB 0.01 -0.14 0.05 -0.04 2.12 2.00 2jgqA1 VAL 198 HG13 0.09 0.02 -0.18 -0.04 0.97 0.86 2jgqA1 VAL 198 HG23 0.13 0.01 -0.11 -0.04 0.95 0.95 2jgqA1 ASN 199 H 0.03 0.17 0.19 -0.55 8.53 8.38 2jgqA1 ASN 199 HA 0.02 0.16 0.59 -0.75 4.76 4.77 2jgqA1 ASN 199 HB2 0.01 -0.09 0.17 -0.04 2.88 2.93 2jgqA1 ASN 199 HB3 -0.02 0.15 -0.09 -0.04 2.79 2.78 2jgqA1 ASN 199 HD21 0.00 0.06 -0.00 -0.04 7.03 7.04 2jgqA1 ASN 199 HD22 -0.01 0.11 -0.09 -0.04 7.74 7.70 2jgqA1 THR 200 H 0.05 0.21 0.13 -0.55 8.28 8.12 2jgqA1 THR 200 HA 0.21 0.13 0.35 -0.75 4.39 4.33 2jgqA1 THR 200 HB 0.15 0.08 0.06 -0.04 4.32 4.58 2jgqA1 THR 200 HG23 0.08 0.03 0.08 -0.04 1.22 1.37 2jgqA1 GLN 201 H 0.03 -0.01 -0.36 -0.55 8.47 7.58 2jgqA1 GLN 201 HA 0.01 0.20 0.61 -0.75 4.36 4.43 2jgqA1 GLN 201 HB2 0.00 -0.03 0.04 -0.04 2.15 2.13 2jgqA1 GLN 201 HB3 -0.00 0.06 -0.02 -0.04 2.02 2.02 2jgqA1 GLN 201 HG2 0.02 -0.11 -0.03 -0.04 2.40 2.24 2jgqA1 GLN 201 HG3 0.01 0.05 -0.01 -0.04 2.39 2.40 2jgqA1 GLN 201 HE21 0.02 0.03 -0.03 -0.04 6.97 6.95 2jgqA1 GLN 201 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 2jgqA1 ASN 202 H -0.00 0.04 -0.05 -0.55 8.53 7.97 2jgqA1 ASN 202 HA -0.06 0.24 0.91 -0.75 4.76 5.09 2jgqA1 ASN 202 HB2 -0.04 0.02 0.12 -0.04 2.88 2.94 2jgqA1 ASN 202 HB3 -0.02 0.03 0.01 -0.04 2.79 2.77 2jgqA1 ASN 202 HD21 0.02 0.40 0.14 -0.04 7.03 7.55 2jgqA1 ASN 202 HD22 0.00 0.03 0.02 -0.04 7.74 7.74 2jgqA1 ALA 203 H -0.01 0.31 -0.17 -0.55 8.40 7.98 2jgqA1 ALA 203 HA 0.03 0.02 0.35 -0.75 4.34 3.99 2jgqA1 ALA 203 HB3 0.14 0.04 0.00 -0.04 1.41 1.56 2jgqA1 LYS 204 H -0.56 0.17 -0.11 -0.55 8.42 7.37 2jgqA1 LYS 204 HA -0.23 0.17 0.28 -0.75 4.32 3.78 2jgqA1 LYS 204 HB2 -1.32 0.03 0.08 -0.04 1.87 0.62 2jgqA1 LYS 204 HB3 -0.41 -0.05 -0.01 -0.04 1.79 1.28 2jgqA1 LYS 204 HG2 -0.16 -0.00 -0.15 -0.04 1.46 1.10 2jgqA1 LYS 204 HG3 -0.20 0.12 0.03 -0.04 1.46 1.37 2jgqA1 LYS 204 HD2 -0.30 0.01 -0.01 -0.04 1.69 1.35 2jgqA1 LYS 204 HD3 -0.18 -0.05 -0.04 -0.04 1.68 1.37 2jgqA1 LYS 204 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 2jgqA1 LYS 204 HE3 -0.03 -0.01 -0.03 -0.04 2.99 2.88 2jgqA1 GLU 205 H -0.16 0.07 -0.41 -0.55 8.60 7.55 2jgqA1 GLU 205 HA -0.08 0.06 0.40 -0.75 4.29 3.92 2jgqA1 GLU 205 HB2 -0.08 0.09 0.09 -0.04 2.09 2.15 2jgqA1 GLU 205 HB3 -0.07 -0.05 0.02 -0.04 1.99 1.86 2jgqA1 GLU 205 HG2 -0.07 0.00 0.02 -0.04 2.34 2.24 2jgqA1 GLU 205 HG3 -0.12 -0.04 0.01 -0.04 2.34 2.15 2jgqA1 ILE 206 H -0.07 0.49 -0.04 -0.55 8.25 8.07 2jgqA1 ILE 206 HA -0.11 -0.08 0.37 -0.75 4.18 3.61 2jgqA1 ILE 206 HB -0.00 0.15 0.13 -0.04 1.89 2.12 2jgqA1 ILE 206 HG12 -0.19 -0.07 0.01 -0.04 1.49 1.19 2jgqA1 ILE 206 HG13 -0.07 0.30 0.16 -0.04 1.21 1.55 2jgqA1 ILE 206 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.72 2jgqA1 ILE 206 HD13 0.06 -0.06 -0.14 -0.04 0.88 0.71 2jgqA1 LEU 207 H -0.03 0.53 -0.25 -0.55 8.37 8.07 2jgqA1 LEU 207 HA 0.03 0.06 0.39 -0.75 4.35 4.08 2jgqA1 LEU 207 HB2 0.01 0.07 0.02 -0.04 1.64 1.70 2jgqA1 LEU 207 HB3 0.05 0.04 0.03 -0.04 1.64 1.71 2jgqA1 LEU 207 HG 0.07 -0.05 -0.14 -0.04 1.64 1.47 2jgqA1 LEU 207 HD13 0.15 -0.01 -0.31 -0.04 0.93 0.71 2jgqA1 LEU 207 HD23 0.09 0.00 -0.14 -0.04 0.89 0.79 2jgqA1 GLY 208 H -0.03 0.38 -0.56 -0.55 8.43 7.68 2jgqA1 GLY 208 HA2 0.00 0.08 0.49 -0.51 4.01 4.07 2jgqA1 GLY 208 HA3 -0.02 -0.07 0.31 -0.51 4.01 3.73 2jgqA1 ILE 209 H -0.01 0.41 -0.24 -0.55 8.25 7.86 2jgqA1 ILE 209 HA 0.06 -0.02 0.61 -0.75 4.18 4.08 2jgqA1 ILE 209 HB -0.04 0.19 0.14 -0.04 1.89 2.14 2jgqA1 ILE 209 HG12 0.01 -0.09 -0.01 -0.04 1.49 1.35 2jgqA1 ILE 209 HG13 0.08 -0.04 0.00 -0.04 1.21 1.20 2jgqA1 ILE 209 HG23 0.04 -0.08 -0.16 -0.04 0.93 0.69 2jgqA1 ILE 209 HD13 -0.05 -0.02 0.05 -0.04 0.88 0.83 2jgqA1 ASP 210 H 0.07 0.10 0.18 -0.55 8.40 8.20 2jgqA1 ASP 210 HA 0.03 0.20 0.32 -0.75 4.63 4.42 2jgqA1 ASP 210 HB2 0.04 -0.08 0.09 -0.04 2.71 2.72 2jgqA1 ASP 210 HB3 0.03 0.04 0.05 -0.04 2.70 2.77 2jgqA1 SER 211 H 0.01 -0.02 -0.34 -0.55 8.46 7.56 2jgqA1 SER 211 HA 0.03 0.21 0.60 -0.75 4.49 4.58 2jgqA1 SER 211 HB2 0.05 0.05 0.02 -0.04 3.95 4.02 2jgqA1 SER 211 HB3 -0.05 -0.01 -0.04 -0.04 3.93 3.80 2jgqA1 VAL 212 H 0.05 0.57 -0.56 -0.55 8.24 7.74 2jgqA1 VAL 212 HA 0.22 0.12 0.92 -0.75 4.13 4.64 2jgqA1 VAL 212 HB 0.02 0.26 0.23 -0.04 2.12 2.59 2jgqA1 VAL 212 HG13 0.09 -0.05 -0.05 -0.04 0.97 0.92 2jgqA1 VAL 212 HG23 -0.21 -0.06 -0.07 -0.04 0.95 0.58 2jgqA1 ASP 213 H 0.12 0.60 0.25 -0.55 8.40 8.83 2jgqA1 ASP 213 HA 0.06 0.22 0.72 -0.75 4.63 4.88 2jgqA1 ASP 213 HB2 0.06 -0.15 0.03 -0.04 2.71 2.61 2jgqA1 ASP 213 HB3 0.05 0.04 0.15 -0.04 2.70 2.90 2jgqA1 GLY 214 H 0.11 0.21 -0.02 -0.55 8.43 8.19 2jgqA1 GLY 214 HA2 0.10 0.16 0.41 -0.51 4.01 4.18 2jgqA1 GLY 214 HA3 0.09 0.01 0.44 -0.51 4.01 4.04 2jgqA1 LEU 215 H 0.11 0.54 0.11 -0.55 8.37 8.59 2jgqA1 LEU 215 HA 0.09 0.28 1.06 -0.75 4.35 5.03 2jgqA1 LEU 215 HB2 0.14 -0.05 0.03 -0.04 1.64 1.71 2jgqA1 LEU 215 HB3 0.11 -0.08 -0.02 -0.04 1.64 1.61 2jgqA1 LEU 215 HG 0.12 0.08 -0.30 -0.04 1.64 1.50 2jgqA1 LEU 215 HD13 0.14 -0.02 -0.13 -0.04 0.93 0.88 2jgqA1 LEU 215 HD23 0.16 0.04 -0.12 -0.04 0.89 0.94 2jgqA1 LEU 216 H -0.04 0.57 0.17 -0.55 8.37 8.52 2jgqA1 LEU 216 HA 0.01 0.20 0.78 -0.75 4.35 4.59 2jgqA1 LEU 216 HB2 -0.08 0.07 -0.21 -0.04 1.64 1.38 2jgqA1 LEU 216 HB3 -0.14 -0.07 -0.01 -0.04 1.64 1.37 2jgqA1 LEU 216 HG -0.09 -0.14 -0.26 -0.04 1.64 1.12 2jgqA1 LEU 216 HD13 -0.12 0.05 -0.20 -0.04 0.93 0.62 2jgqA1 LEU 216 HD23 -0.13 -0.00 -0.19 -0.04 0.89 0.53 2jgqA1 ILE 217 H 0.02 1.08 0.27 -0.55 8.25 9.07 2jgqA1 ILE 217 HA -0.06 0.02 1.11 -0.75 4.18 4.49 2jgqA1 ILE 217 HB -0.02 0.08 0.05 -0.04 1.89 1.97 2jgqA1 ILE 217 HG12 0.06 -0.04 -0.20 -0.04 1.49 1.27 2jgqA1 ILE 217 HG13 0.09 -0.06 -0.40 -0.04 1.21 0.80 2jgqA1 ILE 217 HG23 -0.07 -0.01 -0.26 -0.04 0.93 0.55 2jgqA1 ILE 217 HD13 0.26 0.03 -0.19 -0.04 0.88 0.94 2jgqA1 GLY 218 H -0.14 0.03 0.18 -0.55 8.43 7.95 2jgqA1 GLY 218 HA2 -0.01 0.35 0.76 -0.51 4.01 4.60 2jgqA1 GLY 218 HA3 -0.12 -0.06 0.44 -0.51 4.01 3.76 2jgqA1 SER 219 H -0.48 0.07 0.19 -0.55 8.46 7.69 2jgqA1 SER 219 HA -3.07 0.11 0.36 -0.75 4.49 1.14 2jgqA1 SER 219 HB2 -0.59 0.01 0.17 -0.04 3.95 3.50 2jgqA1 SER 219 HB3 -0.43 -0.03 0.17 -0.04 3.93 3.59 2jgqA1 ALA 220 H -0.37 0.09 -0.10 -0.55 8.40 7.48 2jgqA1 ALA 220 HA -0.20 0.08 0.37 -0.75 4.34 3.83 2jgqA1 ALA 220 HB3 -0.08 0.01 0.09 -0.04 1.41 1.38 2jgqA1 SER 221 H -0.33 0.29 -0.55 -0.55 8.46 7.32 2jgqA1 SER 221 HA 0.03 0.05 0.39 -0.75 4.49 4.21 2jgqA1 SER 221 HB2 -0.46 -0.02 0.01 -0.04 3.95 3.43 2jgqA1 SER 221 HB3 -0.18 -0.07 -0.08 -0.04 3.93 3.55 2jgqA1 TRP 222 H -0.24 0.46 -0.34 -0.55 7.97 7.30 2jgqA1 TRP 222 HA -0.25 0.06 0.34 -0.75 4.62 4.01 2jgqA1 TRP 222 HB2 -0.08 0.06 0.03 -0.04 3.23 3.20 2jgqA1 TRP 222 HB3 -0.19 -0.05 0.10 -0.04 3.23 3.05 2jgqA1 TRP 222 HD1 -0.10 -0.06 -0.28 -0.04 7.22 6.74 2jgqA1 TRP 222 HE1 -0.01 0.29 0.04 -0.04 10.20 10.48 2jgqA1 TRP 222 HE3 -0.06 0.02 0.02 -0.04 7.59 7.52 2jgqA1 TRP 222 HZ2 -0.06 -0.09 -0.17 -0.04 7.44 7.09 2jgqA1 TRP 222 HZ3 -0.04 0.02 0.02 -0.04 7.13 7.08 2jgqA1 TRP 222 HH2 -0.04 -0.02 -0.01 -0.04 7.19 7.07 2jgqA1 GLU 223 H 0.14 0.22 -0.79 -0.55 8.60 7.63 2jgqA1 GLU 223 HA 0.09 0.15 0.84 -0.75 4.29 4.62 2jgqA1 GLU 223 HB2 0.07 0.08 -0.01 -0.04 2.09 2.18 2jgqA1 GLU 223 HB3 0.05 -0.18 0.15 -0.04 1.99 1.97 2jgqA1 GLU 223 HG2 0.04 0.02 0.01 -0.04 2.34 2.37 2jgqA1 GLU 223 HG3 0.03 -0.09 0.02 -0.04 2.34 2.26 2jgqA1 LEU 224 H -0.05 0.24 0.04 -0.55 8.37 8.05 2jgqA1 LEU 224 HA -0.30 0.12 0.31 -0.75 4.35 3.73 2jgqA1 LEU 224 HB2 -0.70 0.06 0.12 -0.04 1.64 1.08 2jgqA1 LEU 224 HB3 -0.21 -0.06 0.10 -0.04 1.64 1.43 2jgqA1 LEU 224 HG -0.20 -0.01 -0.26 -0.04 1.64 1.14 2jgqA1 LEU 224 HD13 -0.61 0.01 0.01 -0.04 0.93 0.31 2jgqA1 LEU 224 HD23 -0.20 0.01 -0.05 -0.04 0.89 0.61 2jgqA1 GLU 225 H -0.04 0.08 -0.24 -0.55 8.60 7.86 2jgqA1 GLU 225 HA -0.04 0.11 0.38 -0.75 4.29 3.98 2jgqA1 GLU 225 HB2 -0.00 -0.04 0.03 -0.04 2.09 2.04 2jgqA1 GLU 225 HB3 -0.01 0.05 -0.03 -0.04 1.99 1.96 2jgqA1 GLU 225 HG2 -0.03 -0.05 0.02 -0.04 2.34 2.23 2jgqA1 GLU 225 HG3 -0.02 0.04 0.00 -0.04 2.34 2.32 2jgqA1 ASN 226 H 0.05 0.24 -0.16 -0.55 8.53 8.11 2jgqA1 ASN 226 HA 0.04 0.01 0.42 -0.75 4.76 4.48 2jgqA1 ASN 226 HB2 0.08 0.22 0.24 -0.04 2.88 3.37 2jgqA1 ASN 226 HB3 0.07 -0.08 -0.03 -0.04 2.79 2.71 2jgqA1 ASN 226 HD21 0.01 -0.04 0.05 -0.04 7.03 7.02 2jgqA1 ASN 226 HD22 0.00 0.25 0.16 -0.04 7.74 8.11 2jgqA1 PHE 227 H 0.23 0.41 -0.15 -0.55 8.34 8.29 2jgqA1 PHE 227 HA 0.04 -0.04 0.29 -0.75 4.62 4.16 2jgqA1 PHE 227 HB2 0.18 0.04 0.05 -0.04 3.15 3.38 2jgqA1 PHE 227 HB3 0.04 0.12 0.06 -0.04 3.06 3.24 2jgqA1 PHE 227 HD2 0.13 -0.04 -0.08 -0.04 7.28 7.25 2jgqA1 PHE 227 HE2 0.01 -0.01 -0.22 -0.04 7.38 7.12 2jgqA1 PHE 227 HZ 0.05 0.19 -0.15 -0.04 7.32 7.38 2jgqA1 LYS 228 H 0.03 0.64 -0.10 -0.55 8.42 8.44 2jgqA1 LYS 228 HA -0.22 0.04 0.31 -0.75 4.32 3.70 2jgqA1 LYS 228 HB2 -0.07 0.06 0.16 -0.04 1.87 1.98 2jgqA1 LYS 228 HB3 -0.11 -0.00 -0.05 -0.04 1.79 1.58 2jgqA1 LYS 228 HG2 -0.13 0.03 -0.02 -0.04 1.46 1.30 2jgqA1 LYS 228 HG3 -0.10 0.10 -0.04 -0.04 1.46 1.38 2jgqA1 LYS 228 HD2 -0.07 -0.10 -0.10 -0.04 1.69 1.37 2jgqA1 LYS 228 HD3 -0.08 0.03 -0.05 -0.04 1.68 1.54 2jgqA1 LYS 228 HE2 -0.08 0.07 -0.07 -0.04 2.99 2.86 2jgqA1 LYS 228 HE3 -0.11 -0.07 -0.13 -0.04 2.99 2.64 2jgqA1 THR 229 H -0.06 0.52 -0.24 -0.55 8.28 7.94 2jgqA1 THR 229 HA -0.25 0.03 0.42 -0.75 4.39 3.84 2jgqA1 THR 229 HB -0.03 0.10 0.18 -0.04 4.32 4.54 2jgqA1 THR 229 HG23 -0.13 -0.02 -0.09 -0.04 1.22 0.94 2jgqA1 ILE 230 H -0.03 0.51 -0.12 -0.55 8.25 8.06 2jgqA1 ILE 230 HA 0.16 -0.03 0.34 -0.75 4.18 3.89 2jgqA1 ILE 230 HB 0.12 0.14 0.05 -0.04 1.89 2.16 2jgqA1 ILE 230 HG12 0.20 -0.10 -0.21 -0.04 1.49 1.35 2jgqA1 ILE 230 HG13 0.14 0.18 -0.02 -0.04 1.21 1.47 2jgqA1 ILE 230 HG23 0.20 -0.02 -0.19 -0.04 0.93 0.87 2jgqA1 ILE 230 HD13 0.23 -0.06 -0.30 -0.04 0.88 0.71 2jgqA1 ILE 231 H -0.23 0.62 -0.18 -0.55 8.25 7.91 2jgqA1 ILE 231 HA -0.11 0.01 0.31 -0.75 4.18 3.63 2jgqA1 ILE 231 HB -0.26 0.20 0.10 -0.04 1.89 1.89 2jgqA1 ILE 231 HG12 -0.47 -0.01 -0.03 -0.04 1.49 0.94 2jgqA1 ILE 231 HG13 -0.70 0.09 -0.02 -0.04 1.21 0.54 2jgqA1 ILE 231 HG23 -0.13 -0.00 -0.12 -0.04 0.93 0.63 2jgqA1 ILE 231 HD13 -0.64 -0.04 -0.14 -0.04 0.88 0.02 2jgqA1 SER 232 H -0.30 0.33 -0.44 -0.55 8.46 7.50 2jgqA1 SER 232 HA -0.10 0.04 0.37 -0.75 4.49 4.04 2jgqA1 SER 232 HB2 -0.18 -0.08 0.10 -0.04 3.95 3.74 2jgqA1 SER 232 HB3 -0.23 -0.01 0.11 -0.04 3.93 3.76 2jgqA1 PHE 233 H -0.19 0.43 -0.48 -0.55 8.34 7.55 2jgqA1 PHE 233 HA 0.01 0.09 0.67 -0.75 4.62 4.63 2jgqA1 PHE 233 HB2 0.02 0.10 -0.03 -0.04 3.15 3.20 2jgqA1 PHE 233 HB3 0.02 -0.08 0.05 -0.04 3.06 3.00 2jgqA1 PHE 233 HD2 0.02 0.02 -0.03 -0.04 7.28 7.24 2jgqA1 PHE 233 HE2 0.01 -0.06 -0.04 -0.04 7.38 7.25 2jgqA1 PHE 233 HZ 0.01 -0.04 -0.00 -0.04 7.32 7.24 2jgqA1 LEU 234 H 0.07 0.33 -0.37 -0.55 8.37 7.85 2jgqA1 LEU 234 HA 0.10 0.04 0.11 -0.75 4.35 3.85 2jgqA1 LEU 234 HB2 0.05 0.12 0.08 -0.04 1.64 1.85 2jgqA1 LEU 234 HB3 0.07 0.06 0.04 -0.04 1.64 1.76 2jgqA1 LEU 234 HG 0.03 0.01 0.06 -0.04 1.64 1.71 2jgqA1 LEU 234 HD13 0.04 0.02 -0.05 -0.04 0.93 0.91 2jgqA1 LEU 234 HD23 0.10 -0.03 -0.40 -0.04 0.89 0.52