============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 3 0.840 14.135 48.040 -16.293 -99.200 -91.000 TRP 10 1.040 34.507 56.615 -13.469 -99.200 -91.000 TRP6 10 1.020 34.152 56.567 -15.797 -99.200 -91.000 TYR 12 0.840 29.807 62.218 -19.098 -99.200 -91.000 HIS 18 0.900 44.995 53.987 -20.772 -99.200 -91.000 HIS 27 0.900 29.118 53.368 -24.514 -99.200 -91.000 HIS 28 0.900 25.754 58.423 -18.143 -99.200 -91.000 HIS 31 0.900 25.633 55.642 -28.657 -99.200 -91.000 HIS 32 0.900 23.331 52.774 -19.353 -99.200 -91.000 TYR 35 0.840 21.293 50.338 -25.776 -99.200 -91.000 HIS 55 0.900 -0.626 39.053 -24.731 -99.200 -91.000 PHE 67 1.000 18.858 46.471 -28.952 -99.200 -91.000 HIS 72 0.900 19.430 50.134 -17.725 -99.200 -91.000 HIS 75 0.900 26.036 50.052 -23.342 -99.200 -91.000 TRP 78 1.040 31.399 50.423 -20.753 -99.200 -91.000 TRP6 78 1.020 33.273 49.245 -21.564 -99.200 -91.000 TRP 79 1.040 27.990 53.298 -17.846 -99.200 -91.000 TRP6 79 1.020 29.357 54.291 -19.497 -99.200 -91.000 PHE 102 1.000 39.183 32.018 -18.111 -99.200 -91.000 PHE 105 1.000 45.410 39.624 -15.916 -99.200 -91.000 PHE 108 1.000 40.375 37.030 -18.249 -99.200 -91.000 PHE 112 1.000 37.332 40.076 -21.853 -99.200 -91.000 HIS 113 0.900 42.992 41.498 -28.209 -99.200 -91.000 TRP 124 1.040 28.161 44.415 -25.200 -99.200 -91.000 TRP6 124 1.020 28.742 45.931 -23.497 -99.200 -91.000 TRP 129 1.040 29.855 31.521 -10.604 -99.200 -91.000 TRP6 129 1.020 31.763 30.265 -10.039 -99.200 -91.000 PHE 139 1.000 29.353 32.316 -21.251 -99.200 -91.000 TYR 142 0.840 27.345 35.791 -31.936 -99.200 -91.000 PHE 148 1.000 23.796 36.335 -22.968 -99.200 -91.000 TRP 161 1.040 27.092 47.043 -29.288 -99.200 -91.000 TRP6 161 1.020 25.132 47.635 -30.450 -99.200 -91.000 HIS 163 0.900 27.717 51.980 -29.067 -99.200 -91.000 PHE 165 1.000 35.768 50.144 -31.967 -99.200 -91.000 TYR 166 0.840 34.711 53.925 -36.952 -99.200 -91.000 TYR 169 0.840 41.437 53.438 -28.959 -99.200 -91.000 PHE 176 1.000 37.495 49.947 -26.822 -99.200 -91.000 PHE 180 1.000 38.385 46.085 -20.865 -99.200 -91.000 TRP 181 1.040 43.156 43.944 -21.538 -99.200 -91.000 TRP6 181 1.020 41.755 42.603 -20.209 -99.200 -91.000 TRP 186 1.040 41.787 44.024 -12.909 -99.200 -91.000 TRP6 186 1.020 40.852 41.994 -13.708 -99.200 -91.000 TYR 193 0.840 35.459 34.457 -7.979 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gn3A1 ALA 2 HA -0.04 -0.07 0.12 -0.75 4.34 3.59 1gn3A1 ALA 2 HB3 -0.04 -0.03 0.08 -0.04 1.41 1.38 1gn3A1 GLU 3 H -0.04 0.00 0.07 -0.55 8.60 8.09 1gn3A1 GLU 3 HA -0.11 0.16 0.71 -0.75 4.29 4.31 1gn3A1 GLU 3 HB2 0.01 0.11 -0.02 -0.04 2.09 2.15 1gn3A1 GLU 3 HB3 0.03 -0.06 0.17 -0.04 1.99 2.09 1gn3A1 GLU 3 HG2 -0.01 -0.00 -0.07 -0.04 2.34 2.21 1gn3A1 GLU 3 HG3 -0.01 -0.05 0.07 -0.04 2.34 2.31 1gn3A1 TYR 4 H 0.10 -0.01 0.21 -0.55 8.29 8.03 1gn3A1 TYR 4 HA 0.13 0.11 0.45 -0.75 4.56 4.49 1gn3A1 TYR 4 HB2 0.06 0.02 0.15 -0.04 3.06 3.25 1gn3A1 TYR 4 HB3 0.24 0.01 0.04 -0.04 2.98 3.23 1gn3A1 TYR 4 HD2 0.13 -0.02 -0.01 -0.04 7.15 7.21 1gn3A1 TYR 4 HE2 0.04 0.00 -0.03 -0.04 6.85 6.82 1gn3A1 THR 5 H 0.28 0.24 0.14 -0.55 8.28 8.39 1gn3A1 THR 5 HA 0.04 0.16 0.67 -0.75 4.39 4.50 1gn3A1 THR 5 HB 0.02 0.00 -0.04 -0.04 4.32 4.26 1gn3A1 THR 5 HG23 0.03 0.02 -0.27 -0.04 1.22 0.96 1gn3A1 LEU 6 H -0.04 0.11 0.06 -0.55 8.37 7.95 1gn3A1 LEU 6 HA -0.17 0.10 0.36 -0.75 4.35 3.89 1gn3A1 LEU 6 HB2 -0.18 -0.03 0.05 -0.04 1.64 1.45 1gn3A1 LEU 6 HB3 -0.13 -0.04 0.13 -0.04 1.64 1.56 1gn3A1 LEU 6 HG -0.41 0.25 -0.19 -0.04 1.64 1.25 1gn3A1 LEU 6 HD13 -0.62 -0.01 -0.10 -0.04 0.93 0.16 1gn3A1 LEU 6 HD23 -0.65 -0.03 -0.09 -0.04 0.89 0.08 1gn3A1 PRO 7 HA 0.01 0.05 0.53 -0.51 4.44 4.51 1gn3A1 PRO 7 HB2 0.06 0.08 0.01 -0.04 2.28 2.39 1gn3A1 PRO 7 HB3 0.10 0.04 0.11 -0.04 2.02 2.22 1gn3A1 PRO 7 HG2 0.07 0.00 -0.00 -0.04 2.03 2.07 1gn3A1 PRO 7 HG3 0.26 0.02 0.09 -0.04 2.03 2.35 1gn3A1 PRO 7 HD2 -0.50 0.00 0.20 -0.04 3.68 3.34 1gn3A1 PRO 7 HD3 0.15 0.26 0.27 -0.04 3.65 4.29 1gn3A1 ASP 8 H -0.04 0.10 0.14 -0.55 8.40 8.06 1gn3A1 ASP 8 HA -0.16 0.08 0.58 -0.75 4.63 4.38 1gn3A1 ASP 8 HB2 -0.08 -0.02 0.10 -0.04 2.71 2.67 1gn3A1 ASP 8 HB3 -0.15 0.08 0.01 -0.04 2.70 2.60 1gn3A1 LEU 9 H -0.51 0.08 0.18 -0.55 8.37 7.57 1gn3A1 LEU 9 HA -0.54 0.21 0.69 -0.75 4.35 3.96 1gn3A1 LEU 9 HB2 -0.81 0.11 0.17 -0.04 1.64 1.06 1gn3A1 LEU 9 HB3 -1.54 -0.04 0.11 -0.04 1.64 0.14 1gn3A1 LEU 9 HG -1.04 -0.04 0.07 -0.04 1.64 0.59 1gn3A1 LEU 9 HD13 -1.15 0.00 -0.01 -0.04 0.93 -0.27 1gn3A1 LEU 9 HD23 -1.16 0.01 -0.12 -0.04 0.89 -0.42 1gn3A1 ASP 10 H -0.61 0.22 0.11 -0.55 8.40 7.58 1gn3A1 ASP 10 HA -0.12 0.15 0.60 -0.75 4.63 4.50 1gn3A1 ASP 10 HB2 0.14 0.06 0.09 -0.04 2.71 2.96 1gn3A1 ASP 10 HB3 0.11 -0.02 0.20 -0.04 2.70 2.95 1gn3A1 TRP 11 H -0.72 0.07 -0.72 -0.55 7.97 6.05 1gn3A1 TRP 11 HA -0.04 0.09 0.34 -0.75 4.62 4.25 1gn3A1 TRP 11 HB2 0.01 -0.03 0.11 -0.04 3.23 3.28 1gn3A1 TRP 11 HB3 0.00 0.12 0.18 -0.04 3.23 3.49 1gn3A1 TRP 11 HD1 0.01 0.15 -0.39 -0.04 7.22 6.95 1gn3A1 TRP 11 HE1 0.05 0.31 -0.08 -0.04 10.20 10.44 1gn3A1 TRP 11 HE3 0.07 0.20 -0.52 -0.04 7.59 7.30 1gn3A1 TRP 11 HZ2 0.17 0.27 -0.02 -0.04 7.44 7.82 1gn3A1 TRP 11 HZ3 0.19 0.00 -0.11 -0.04 7.13 7.17 1gn3A1 TRP 11 HH2 0.39 0.01 -0.06 -0.04 7.19 7.49 1gn3A1 ASP 12 H 0.30 0.16 0.14 -0.55 8.40 8.45 1gn3A1 ASP 12 HA -0.06 0.11 0.58 -0.75 4.63 4.52 1gn3A1 ASP 12 HB2 0.06 0.10 0.13 -0.04 2.71 2.96 1gn3A1 ASP 12 HB3 0.14 -0.02 0.16 -0.04 2.70 2.95 1gn3A1 TYR 13 H -0.13 0.18 0.19 -0.55 8.29 7.98 1gn3A1 TYR 13 HA 0.20 0.13 0.29 -0.75 4.56 4.43 1gn3A1 TYR 13 HB2 0.06 -0.04 0.12 -0.04 3.06 3.16 1gn3A1 TYR 13 HB3 0.11 0.04 0.03 -0.04 2.98 3.12 1gn3A1 TYR 13 HD2 -0.08 0.01 0.01 -0.04 7.15 7.05 1gn3A1 TYR 13 HE2 -0.36 0.03 0.04 -0.04 6.85 6.51 1gn3A1 GLY 14 H 0.20 0.07 -0.33 -0.55 8.43 7.82 1gn3A1 GLY 14 HA2 0.19 0.12 0.74 -0.51 4.01 4.56 1gn3A1 GLY 14 HA3 0.14 0.00 0.35 -0.51 4.01 3.98 1gn3A1 ALA 15 H 0.25 0.75 -0.21 -0.55 8.40 8.64 1gn3A1 ALA 15 HA 0.03 0.00 0.34 -0.75 4.34 3.96 1gn3A1 ALA 15 HB3 -0.02 -0.03 0.07 -0.04 1.41 1.39 1gn3A1 LEU 16 H -0.00 0.05 -0.63 -0.55 8.37 7.25 1gn3A1 LEU 16 HA -0.09 0.27 0.82 -0.75 4.35 4.60 1gn3A1 LEU 16 HB2 0.06 0.01 -0.06 -0.04 1.64 1.61 1gn3A1 LEU 16 HB3 -0.02 -0.01 0.05 -0.04 1.64 1.62 1gn3A1 LEU 16 HG -0.76 -0.09 -0.17 -0.04 1.64 0.58 1gn3A1 LEU 16 HD13 -0.21 0.01 -0.10 -0.04 0.93 0.59 1gn3A1 LEU 16 HD23 -0.80 0.03 -0.32 -0.04 0.89 -0.24 1gn3A1 GLU 17 H 0.05 0.54 -0.01 -0.55 8.60 8.63 1gn3A1 GLU 17 HA 0.06 -0.08 0.41 -0.75 4.29 3.92 1gn3A1 GLU 17 HB2 0.01 0.05 -0.08 -0.04 2.09 2.03 1gn3A1 GLU 17 HB3 0.02 -0.05 0.13 -0.04 1.99 2.04 1gn3A1 GLU 17 HG2 0.08 0.08 0.23 -0.04 2.34 2.69 1gn3A1 GLU 17 HG3 0.05 0.02 0.11 -0.04 2.34 2.48 1gn3A1 PRO 18 HA -0.00 -0.01 0.36 -0.51 4.44 4.28 1gn3A1 PRO 18 HB2 -0.05 0.02 0.01 -0.04 2.28 2.22 1gn3A1 PRO 18 HB3 -0.06 0.01 0.08 -0.04 2.02 2.01 1gn3A1 PRO 18 HG2 -0.29 0.06 -0.11 -0.04 2.03 1.65 1gn3A1 PRO 18 HG3 -0.18 0.03 0.06 -0.04 2.03 1.91 1gn3A1 PRO 18 HD2 -0.84 0.00 0.03 -0.04 3.68 2.83 1gn3A1 PRO 18 HD3 -0.27 0.16 0.37 -0.04 3.65 3.86 1gn3A1 HIS 19 H -0.23 0.27 -0.09 -0.55 8.41 7.81 1gn3A1 HIS 19 HA 0.20 -0.02 0.38 -0.75 4.63 4.44 1gn3A1 HIS 19 HB2 0.08 0.12 -0.02 -0.04 3.26 3.41 1gn3A1 HIS 19 HB3 0.13 -0.05 0.03 -0.04 3.20 3.27 1gn3A1 HIS 19 HD2 -0.00 0.13 -0.07 -0.04 6.97 6.99 1gn3A1 HIS 19 HE1 0.06 -0.05 0.04 -0.04 7.75 7.75 1gn3A1 ILE 20 H 0.20 0.42 -0.41 -0.55 8.25 7.91 1gn3A1 ILE 20 HA 0.40 0.13 0.74 -0.75 4.18 4.70 1gn3A1 ILE 20 HB 0.25 -0.00 -0.08 -0.04 1.89 2.02 1gn3A1 ILE 20 HG12 0.55 0.03 -0.01 -0.04 1.49 2.01 1gn3A1 ILE 20 HG13 0.35 0.04 -0.49 -0.04 1.21 1.07 1gn3A1 ILE 20 HG23 0.37 -0.02 -0.31 -0.04 0.93 0.93 1gn3A1 ILE 20 HD13 0.32 -0.00 -0.08 -0.04 0.88 1.08 1gn3A1 SER 21 H 0.21 0.13 0.06 -0.55 8.46 8.31 1gn3A1 SER 21 HA 0.12 0.18 0.50 -0.75 4.49 4.54 1gn3A1 SER 21 HB2 0.07 0.04 0.11 -0.04 3.95 4.13 1gn3A1 SER 21 HB3 0.08 0.13 0.09 -0.04 3.93 4.19 1gn3A1 GLY 22 H 0.12 0.21 0.21 -0.55 8.43 8.42 1gn3A1 GLY 22 HA2 0.21 0.36 0.33 -0.51 4.01 4.39 1gn3A1 GLY 22 HA3 0.15 0.01 0.25 -0.51 4.01 3.91 1gn3A1 GLN 23 H 0.09 0.08 -0.25 -0.55 8.47 7.84 1gn3A1 GLN 23 HA 0.06 0.06 0.26 -0.75 4.36 3.99 1gn3A1 GLN 23 HB2 0.05 0.05 0.06 -0.04 2.15 2.27 1gn3A1 GLN 23 HB3 0.06 -0.08 0.02 -0.04 2.02 1.98 1gn3A1 GLN 23 HG2 0.05 0.00 -0.25 -0.04 2.40 2.16 1gn3A1 GLN 23 HG3 0.04 0.00 -0.00 -0.04 2.39 2.39 1gn3A1 GLN 23 HE21 0.03 0.08 -0.03 -0.04 6.97 7.01 1gn3A1 GLN 23 HE22 0.04 -0.07 -0.05 -0.04 7.69 7.57 1gn3A1 ILE 24 H 0.11 0.02 -0.32 -0.55 8.25 7.50 1gn3A1 ILE 24 HA 0.08 -0.01 0.33 -0.75 4.18 3.83 1gn3A1 ILE 24 HB 0.19 0.19 0.11 -0.04 1.89 2.34 1gn3A1 ILE 24 HG12 0.06 -0.05 -0.03 -0.04 1.49 1.43 1gn3A1 ILE 24 HG13 0.09 -0.11 0.04 -0.04 1.21 1.20 1gn3A1 ILE 24 HG23 0.10 0.06 -0.13 -0.04 0.93 0.92 1gn3A1 ILE 24 HD13 0.12 -0.04 0.03 -0.04 0.88 0.96 1gn3A1 ASN 25 H 0.21 0.63 -0.06 -0.55 8.53 8.77 1gn3A1 ASN 25 HA 0.49 -0.01 0.32 -0.75 4.76 4.80 1gn3A1 ASN 25 HB2 0.26 0.15 0.19 -0.04 2.88 3.44 1gn3A1 ASN 25 HB3 0.21 -0.08 0.03 -0.04 2.79 2.91 1gn3A1 ASN 25 HD21 0.54 0.01 -0.09 -0.04 7.03 7.44 1gn3A1 ASN 25 HD22 0.55 0.13 -0.03 -0.04 7.74 8.35 1gn3A1 GLU 26 H -0.16 0.57 -0.25 -0.55 8.60 8.21 1gn3A1 GLU 26 HA -1.36 -0.02 0.44 -0.75 4.29 2.60 1gn3A1 GLU 26 HB2 -0.25 -0.03 0.08 -0.04 2.09 1.85 1gn3A1 GLU 26 HB3 -0.09 0.15 0.20 -0.04 1.99 2.21 1gn3A1 GLU 26 HG2 -0.01 0.01 -0.10 -0.04 2.34 2.20 1gn3A1 GLU 26 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 1gn3A1 LEU 27 H -0.00 0.53 0.07 -0.55 8.37 8.42 1gn3A1 LEU 27 HA 0.04 -0.02 0.28 -0.75 4.35 3.91 1gn3A1 LEU 27 HB2 0.08 0.12 0.21 -0.04 1.64 2.01 1gn3A1 LEU 27 HB3 0.15 -0.05 0.01 -0.04 1.64 1.71 1gn3A1 LEU 27 HG 0.03 0.00 0.06 -0.04 1.64 1.69 1gn3A1 LEU 27 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.90 1gn3A1 LEU 27 HD23 0.03 -0.01 0.03 -0.04 0.89 0.89 1gn3A1 HIS 28 H 0.25 0.86 -0.13 -0.55 8.41 8.84 1gn3A1 HIS 28 HA 0.08 -0.10 0.39 -0.75 4.63 4.24 1gn3A1 HIS 28 HB2 0.26 0.14 0.05 -0.04 3.26 3.67 1gn3A1 HIS 28 HB3 0.77 0.04 0.11 -0.04 3.20 4.08 1gn3A1 HIS 28 HD2 -0.51 -0.12 0.04 -0.04 6.97 6.33 1gn3A1 HIS 28 HE1 -0.72 -0.01 -0.03 -0.04 7.75 6.95 1gn3A1 HIS 29 H 0.33 0.71 0.07 -0.55 8.41 8.97 1gn3A1 HIS 29 HA 0.34 -0.01 0.41 -0.75 4.63 4.61 1gn3A1 HIS 29 HB2 -0.64 0.05 0.21 -0.04 3.26 2.84 1gn3A1 HIS 29 HB3 -0.26 -0.09 0.30 -0.04 3.20 3.12 1gn3A1 HIS 29 HD2 -1.21 -0.01 0.01 -0.04 6.97 5.72 1gn3A1 HIS 29 HE1 -0.15 -0.03 -0.07 -0.04 7.75 7.46 1gn3A1 SER 30 H 0.09 0.50 0.16 -0.55 8.46 8.66 1gn3A1 SER 30 HA -0.05 0.03 0.44 -0.75 4.49 4.16 1gn3A1 SER 30 HB2 0.07 -0.04 0.07 -0.04 3.95 4.01 1gn3A1 SER 30 HB3 0.19 -0.06 0.13 -0.04 3.93 4.15 1gn3A1 LYS 31 H 0.04 0.55 -0.39 -0.55 8.42 8.07 1gn3A1 LYS 31 HA -0.11 0.16 1.01 -0.75 4.32 4.63 1gn3A1 LYS 31 HB2 -0.06 0.15 0.28 -0.04 1.87 2.19 1gn3A1 LYS 31 HB3 -0.26 -0.08 0.05 -0.04 1.79 1.46 1gn3A1 LYS 31 HG2 -0.01 -0.04 -0.06 -0.04 1.46 1.31 1gn3A1 LYS 31 HG3 -0.04 -0.07 0.01 -0.04 1.46 1.32 1gn3A1 LYS 31 HD2 -0.09 -0.02 -0.00 -0.04 1.69 1.53 1gn3A1 LYS 31 HD3 -0.05 0.17 -0.26 -0.04 1.68 1.50 1gn3A1 LYS 31 HE2 -0.01 -0.04 -0.09 -0.04 2.99 2.81 1gn3A1 LYS 31 HE3 -0.03 -0.03 -0.04 -0.04 2.99 2.85 1gn3A1 HIS 32 H 0.05 0.33 0.21 -0.55 8.41 8.45 1gn3A1 HIS 32 HA -0.34 -0.03 0.44 -0.75 4.63 3.95 1gn3A1 HIS 32 HB2 -0.13 0.11 0.22 -0.04 3.26 3.43 1gn3A1 HIS 32 HB3 -0.42 -0.07 0.06 -0.04 3.20 2.73 1gn3A1 HIS 32 HD2 -0.26 -0.02 0.01 -0.04 6.97 6.65 1gn3A1 HIS 32 HE1 -0.08 -0.02 -0.03 -0.04 7.75 7.58 1gn3A1 HIS 33 H 0.09 0.88 0.16 -0.55 8.41 8.99 1gn3A1 HIS 33 HA 0.03 -0.04 0.38 -0.75 4.63 4.25 1gn3A1 HIS 33 HB2 0.23 -0.01 0.13 -0.04 3.26 3.57 1gn3A1 HIS 33 HB3 -0.08 0.18 0.22 -0.04 3.20 3.47 1gn3A1 HIS 33 HD2 -0.02 -0.14 -0.22 -0.04 6.97 6.55 1gn3A1 HIS 33 HE1 0.51 -0.00 -0.27 -0.04 7.75 7.94 1gn3A1 ALA 34 H -0.04 0.53 -0.15 -0.55 8.40 8.19 1gn3A1 ALA 34 HA -0.11 -0.06 0.27 -0.75 4.34 3.69 1gn3A1 ALA 34 HB3 -0.11 0.06 0.02 -0.04 1.41 1.34 1gn3A1 THR 35 H -0.19 0.47 -0.64 -0.55 8.28 7.37 1gn3A1 THR 35 HA -0.13 -0.03 0.27 -0.75 4.39 3.75 1gn3A1 THR 35 HB -0.51 0.19 0.18 -0.04 4.32 4.14 1gn3A1 THR 35 HG23 -0.23 -0.05 -0.16 -0.04 1.22 0.74 1gn3A1 TYR 36 H -0.42 0.56 0.17 -0.55 8.29 8.05 1gn3A1 TYR 36 HA -0.11 -0.09 0.50 -0.75 4.56 4.11 1gn3A1 TYR 36 HB2 -0.19 0.13 0.07 -0.04 3.06 3.03 1gn3A1 TYR 36 HB3 -0.17 0.04 0.10 -0.04 2.98 2.91 1gn3A1 TYR 36 HD2 -0.37 -0.02 0.02 -0.04 7.15 6.74 1gn3A1 TYR 36 HE2 -0.41 -0.05 -0.05 -0.04 6.85 6.29 1gn3A1 VAL 37 H -0.02 0.62 -0.38 -0.55 8.24 7.91 1gn3A1 VAL 37 HA -0.37 -0.01 0.21 -0.75 4.13 3.21 1gn3A1 VAL 37 HB -0.11 0.22 -0.03 -0.04 2.12 2.16 1gn3A1 VAL 37 HG13 -0.04 -0.06 -0.32 -0.04 0.97 0.50 1gn3A1 VAL 37 HG23 -0.50 -0.01 -0.28 -0.04 0.95 0.11 1gn3A1 LYS 38 H -0.06 0.47 -0.19 -0.55 8.42 8.09 1gn3A1 LYS 38 HA 0.01 0.08 0.62 -0.75 4.32 4.27 1gn3A1 LYS 38 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.86 1gn3A1 LYS 38 HB3 -0.04 0.12 0.17 -0.04 1.79 2.00 1gn3A1 LYS 38 HG2 -0.02 -0.01 -0.11 -0.04 1.46 1.29 1gn3A1 LYS 38 HG3 0.01 -0.09 -0.32 -0.04 1.46 1.01 1gn3A1 LYS 38 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1gn3A1 LYS 38 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 1gn3A1 LYS 38 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1gn3A1 LYS 38 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.87 1gn3A1 GLY 39 H -0.01 0.62 0.10 -0.55 8.43 8.59 1gn3A1 GLY 39 HA2 0.04 -0.02 0.38 -0.51 4.01 3.90 1gn3A1 GLY 39 HA3 0.07 0.02 0.35 -0.51 4.01 3.94 1gn3A1 ALA 40 H -0.00 0.70 -0.26 -0.55 8.40 8.28 1gn3A1 ALA 40 HA -0.06 -0.06 0.27 -0.75 4.34 3.73 1gn3A1 ALA 40 HB3 -0.26 0.08 0.02 -0.04 1.41 1.20 1gn3A1 ASN 41 H 0.09 0.48 -0.08 -0.55 8.53 8.47 1gn3A1 ASN 41 HA 0.21 -0.03 0.36 -0.75 4.76 4.54 1gn3A1 ASN 41 HB2 0.08 0.11 0.23 -0.04 2.88 3.26 1gn3A1 ASN 41 HB3 0.08 -0.05 0.10 -0.04 2.79 2.88 1gn3A1 ASN 41 HD21 0.12 0.49 0.22 -0.04 7.03 7.82 1gn3A1 ASN 41 HD22 0.07 -0.03 0.08 -0.04 7.74 7.82 1gn3A1 ASP 42 H 0.05 0.60 -0.34 -0.55 8.40 8.16 1gn3A1 ASP 42 HA 0.05 0.01 0.39 -0.75 4.63 4.32 1gn3A1 ASP 42 HB2 0.04 0.03 0.25 -0.04 2.71 2.99 1gn3A1 ASP 42 HB3 0.04 -0.11 0.03 -0.04 2.70 2.62 1gn3A1 ALA 43 H 0.06 0.65 0.14 -0.55 8.40 8.70 1gn3A1 ALA 43 HA 0.05 -0.09 0.35 -0.75 4.34 3.90 1gn3A1 ALA 43 HB3 0.06 0.03 -0.00 -0.04 1.41 1.46 1gn3A1 VAL 44 H 0.08 0.58 -0.33 -0.55 8.24 8.02 1gn3A1 VAL 44 HA 0.08 -0.02 0.36 -0.75 4.13 3.80 1gn3A1 VAL 44 HB 0.13 0.16 0.15 -0.04 2.12 2.51 1gn3A1 VAL 44 HG13 0.09 -0.00 -0.10 -0.04 0.97 0.92 1gn3A1 VAL 44 HG23 0.22 0.02 0.02 -0.04 0.95 1.17 1gn3A1 ALA 45 H 0.07 0.56 -0.06 -0.55 8.40 8.41 1gn3A1 ALA 45 HA 0.04 -0.02 0.37 -0.75 4.34 3.98 1gn3A1 ALA 45 HB3 0.04 0.10 0.21 -0.04 1.41 1.72 1gn3A1 LYS 46 H 0.05 0.46 -0.15 -0.55 8.42 8.22 1gn3A1 LYS 46 HA 0.03 0.04 0.55 -0.75 4.32 4.19 1gn3A1 LYS 46 HB2 0.05 0.08 0.13 -0.04 1.87 2.09 1gn3A1 LYS 46 HB3 0.04 -0.07 0.05 -0.04 1.79 1.77 1gn3A1 LYS 46 HG2 0.03 0.08 -0.07 -0.04 1.46 1.46 1gn3A1 LYS 46 HG3 0.03 -0.03 -0.07 -0.04 1.46 1.35 1gn3A1 LYS 46 HD2 0.03 -0.04 0.01 -0.04 1.69 1.64 1gn3A1 LYS 46 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 1gn3A1 LYS 46 HE2 0.02 0.03 -0.04 -0.04 2.99 2.95 1gn3A1 LYS 46 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 1gn3A1 LEU 47 H 0.06 0.67 -0.08 -0.55 8.37 8.47 1gn3A1 LEU 47 HA 0.09 -0.08 0.30 -0.75 4.35 3.91 1gn3A1 LEU 47 HB2 0.06 0.45 0.26 -0.04 1.64 2.37 1gn3A1 LEU 47 HB3 0.06 -0.07 0.04 -0.04 1.64 1.63 1gn3A1 LEU 47 HG 0.06 0.22 0.13 -0.04 1.64 2.00 1gn3A1 LEU 47 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 1gn3A1 LEU 47 HD23 0.06 -0.06 -0.03 -0.04 0.89 0.82 1gn3A1 GLU 48 H 0.05 0.37 -0.35 -0.55 8.60 8.12 1gn3A1 GLU 48 HA 0.05 0.01 0.35 -0.75 4.29 3.95 1gn3A1 GLU 48 HB2 0.04 0.05 0.14 -0.04 2.09 2.28 1gn3A1 GLU 48 HB3 0.03 0.15 0.11 -0.04 1.99 2.24 1gn3A1 GLU 48 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.27 1gn3A1 GLU 48 HG3 0.03 -0.03 0.06 -0.04 2.34 2.35 1gn3A1 GLU 49 H 0.03 0.41 -0.19 -0.55 8.60 8.31 1gn3A1 GLU 49 HA 0.01 0.04 0.48 -0.75 4.29 4.07 1gn3A1 GLU 49 HB2 0.02 0.07 0.15 -0.04 2.09 2.28 1gn3A1 GLU 49 HB3 0.02 0.09 0.19 -0.04 1.99 2.24 1gn3A1 GLU 49 HG2 -0.00 -0.04 -0.07 -0.04 2.34 2.18 1gn3A1 GLU 49 HG3 0.00 -0.01 0.05 -0.04 2.34 2.35 1gn3A1 ALA 50 H 0.04 0.57 -0.06 -0.55 8.40 8.41 1gn3A1 ALA 50 HA -0.06 0.03 0.36 -0.75 4.34 3.91 1gn3A1 ALA 50 HB3 0.13 0.02 0.06 -0.04 1.41 1.58 1gn3A1 ARG 51 H 0.09 0.64 -0.10 -0.55 8.46 8.54 1gn3A1 ARG 51 HA -0.02 -0.02 0.46 -0.75 4.34 4.00 1gn3A1 ARG 51 HB2 0.07 0.13 0.09 -0.04 1.90 2.15 1gn3A1 ARG 51 HB3 0.11 -0.04 0.09 -0.04 1.80 1.92 1gn3A1 ARG 51 HG2 0.43 -0.13 0.02 -0.04 1.67 1.94 1gn3A1 ARG 51 HG3 0.17 0.55 0.16 -0.04 1.67 2.51 1gn3A1 ARG 51 HD2 0.09 -0.04 0.01 -0.04 3.22 3.24 1gn3A1 ARG 51 HD3 0.06 -0.05 -0.01 -0.04 3.22 3.17 1gn3A1 ALA 52 H 0.01 0.31 -0.32 -0.55 8.40 7.85 1gn3A1 ALA 52 HA -0.00 0.04 0.41 -0.75 4.34 4.04 1gn3A1 ALA 52 HB3 0.00 -0.00 0.14 -0.04 1.41 1.51 1gn3A1 LYS 53 H -0.06 0.38 -0.44 -0.55 8.42 7.75 1gn3A1 LYS 53 HA -0.03 0.20 0.97 -0.75 4.32 4.71 1gn3A1 LYS 53 HB2 -0.05 0.03 0.09 -0.04 1.87 1.90 1gn3A1 LYS 53 HB3 -0.04 -0.08 0.16 -0.04 1.79 1.79 1gn3A1 LYS 53 HG2 -0.02 0.02 -0.02 -0.04 1.46 1.40 1gn3A1 LYS 53 HG3 -0.02 0.04 -0.08 -0.04 1.46 1.36 1gn3A1 LYS 53 HD2 -0.02 -0.03 0.03 -0.04 1.69 1.62 1gn3A1 LYS 53 HD3 -0.01 -0.03 -0.00 -0.04 1.68 1.59 1gn3A1 LYS 53 HE2 -0.02 0.12 -0.05 -0.04 2.99 3.00 1gn3A1 LYS 53 HE3 -0.02 -0.06 0.00 -0.04 2.99 2.86 1gn3A1 GLU 54 H -0.10 0.32 -0.41 -0.55 8.60 7.87 1gn3A1 GLU 54 HA -0.18 -0.01 0.32 -0.75 4.29 3.67 1gn3A1 GLU 54 HB2 -0.04 0.08 -0.10 -0.04 2.09 1.99 1gn3A1 GLU 54 HB3 -0.04 -0.09 0.19 -0.04 1.99 2.02 1gn3A1 GLU 54 HG2 -0.02 0.24 -0.02 -0.04 2.34 2.50 1gn3A1 GLU 54 HG3 -0.02 -0.01 -0.13 -0.04 2.34 2.15 1gn3A1 ASP 55 H -0.26 0.47 -0.30 -0.55 8.40 7.76 1gn3A1 ASP 55 HA -0.10 0.10 0.81 -0.75 4.63 4.69 1gn3A1 ASP 55 HB2 -0.06 0.17 0.02 -0.04 2.71 2.81 1gn3A1 ASP 55 HB3 -0.08 0.03 0.10 -0.04 2.70 2.71 1gn3A1 HIS 56 H -0.01 0.27 -0.07 -0.55 8.41 8.06 1gn3A1 HIS 56 HA 0.01 0.22 0.94 -0.75 4.63 5.05 1gn3A1 HIS 56 HB2 0.01 0.07 0.07 -0.04 3.26 3.36 1gn3A1 HIS 56 HB3 0.01 -0.07 0.18 -0.04 3.20 3.27 1gn3A1 HIS 56 HD2 0.01 -0.03 -0.06 -0.04 6.97 6.84 1gn3A1 HIS 56 HE1 0.01 0.05 -0.07 -0.04 7.75 7.69 1gn3A1 SER 57 H 0.02 0.21 -0.43 -0.55 8.46 7.70 1gn3A1 SER 57 HA 0.04 0.12 0.46 -0.75 4.49 4.36 1gn3A1 SER 57 HB2 0.02 0.04 0.01 -0.04 3.95 3.97 1gn3A1 SER 57 HB3 0.01 0.05 0.08 -0.04 3.93 4.03 1gn3A1 ALA 58 H 0.04 0.16 -0.22 -0.55 8.40 7.83 1gn3A1 ALA 58 HA 0.03 0.23 0.78 -0.75 4.34 4.62 1gn3A1 ALA 58 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 1gn3A1 ILE 59 H 0.07 0.51 -0.60 -0.55 8.25 7.67 1gn3A1 ILE 59 HA 0.06 0.01 0.25 -0.75 4.18 3.75 1gn3A1 ILE 59 HB 0.04 0.06 0.13 -0.04 1.89 2.08 1gn3A1 ILE 59 HG12 -0.05 0.06 -0.02 -0.04 1.49 1.43 1gn3A1 ILE 59 HG13 -0.01 -0.06 -0.17 -0.04 1.21 0.92 1gn3A1 ILE 59 HG23 0.02 0.05 0.01 -0.04 0.93 0.97 1gn3A1 ILE 59 HD13 -0.10 -0.00 0.03 -0.04 0.88 0.76 1gn3A1 LEU 60 H 0.02 0.20 -0.29 -0.55 8.37 7.75 1gn3A1 LEU 60 HA 0.01 0.08 0.31 -0.75 4.35 3.99 1gn3A1 LEU 60 HB2 0.01 0.05 0.08 -0.04 1.64 1.74 1gn3A1 LEU 60 HB3 0.01 0.01 0.03 -0.04 1.64 1.65 1gn3A1 LEU 60 HG 0.01 -0.02 0.08 -0.04 1.64 1.66 1gn3A1 LEU 60 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1gn3A1 LEU 60 HD23 0.01 0.00 -0.18 -0.04 0.89 0.67 1gn3A1 LEU 61 H 0.02 0.28 -0.17 -0.55 8.37 7.96 1gn3A1 LEU 61 HA 0.02 0.09 0.66 -0.75 4.35 4.37 1gn3A1 LEU 61 HB2 0.02 -0.01 0.09 -0.04 1.64 1.70 1gn3A1 LEU 61 HB3 0.02 0.12 0.14 -0.04 1.64 1.89 1gn3A1 LEU 61 HG 0.03 -0.02 -0.21 -0.04 1.64 1.39 1gn3A1 LEU 61 HD13 0.02 -0.01 0.06 -0.04 0.93 0.96 1gn3A1 LEU 61 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 1gn3A1 ASN 62 H 0.04 0.47 -0.09 -0.55 8.53 8.40 1gn3A1 ASN 62 HA 0.04 0.05 0.51 -0.75 4.76 4.61 1gn3A1 ASN 62 HB2 0.05 0.09 0.05 -0.04 2.88 3.03 1gn3A1 ASN 62 HB3 0.05 0.02 0.01 -0.04 2.79 2.83 1gn3A1 ASN 62 HD21 0.08 -0.01 -0.15 -0.04 7.03 6.90 1gn3A1 ASN 62 HD22 0.10 0.02 -0.12 -0.04 7.74 7.69 1gn3A1 GLU 63 H 0.03 0.58 -0.06 -0.55 8.60 8.60 1gn3A1 GLU 63 HA 0.03 0.08 0.60 -0.75 4.29 4.24 1gn3A1 GLU 63 HB2 0.01 0.07 0.06 -0.04 2.09 2.18 1gn3A1 GLU 63 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1gn3A1 GLU 63 HG2 0.01 -0.09 0.06 -0.04 2.34 2.28 1gn3A1 GLU 63 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.27 1gn3A1 LYS 64 H 0.03 0.29 -0.35 -0.55 8.42 7.84 1gn3A1 LYS 64 HA 0.06 0.09 0.70 -0.75 4.32 4.41 1gn3A1 LYS 64 HB2 0.02 0.05 0.14 -0.04 1.87 2.05 1gn3A1 LYS 64 HB3 0.03 0.08 0.22 -0.04 1.79 2.08 1gn3A1 LYS 64 HG2 0.02 -0.02 -0.14 -0.04 1.46 1.29 1gn3A1 LYS 64 HG3 0.05 -0.06 0.09 -0.04 1.46 1.50 1gn3A1 LYS 64 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1gn3A1 LYS 64 HD3 -0.01 -0.01 -0.00 -0.04 1.68 1.62 1gn3A1 LYS 64 HE2 0.01 0.01 0.01 -0.04 2.99 2.99 1gn3A1 LYS 64 HE3 -0.01 0.01 0.00 -0.04 2.99 2.94 1gn3A1 ASN 65 H 0.06 0.50 -0.08 -0.55 8.53 8.46 1gn3A1 ASN 65 HA 0.16 0.04 0.56 -0.75 4.76 4.77 1gn3A1 ASN 65 HB2 0.07 0.05 0.15 -0.04 2.88 3.11 1gn3A1 ASN 65 HB3 0.10 -0.05 0.03 -0.04 2.79 2.83 1gn3A1 ASN 65 HD21 0.03 -0.04 0.01 -0.04 7.03 6.99 1gn3A1 ASN 65 HD22 0.05 -0.03 0.01 -0.04 7.74 7.73 1gn3A1 LEU 66 H 0.06 0.59 -0.18 -0.55 8.37 8.30 1gn3A1 LEU 66 HA 0.05 0.04 0.46 -0.75 4.35 4.14 1gn3A1 LEU 66 HB2 0.05 -0.04 0.02 -0.04 1.64 1.63 1gn3A1 LEU 66 HB3 0.04 0.08 0.18 -0.04 1.64 1.90 1gn3A1 LEU 66 HG 0.02 -0.04 -0.16 -0.04 1.64 1.41 1gn3A1 LEU 66 HD13 0.05 0.01 0.01 -0.04 0.93 0.95 1gn3A1 LEU 66 HD23 0.04 0.01 -0.03 -0.04 0.89 0.86 1gn3A1 ALA 67 H 0.07 0.38 -0.48 -0.55 8.40 7.82 1gn3A1 ALA 67 HA 0.03 0.05 0.35 -0.75 4.34 4.02 1gn3A1 ALA 67 HB3 0.06 0.01 0.15 -0.04 1.41 1.58 1gn3A1 PHE 68 H 0.23 0.61 0.01 -0.55 8.34 8.64 1gn3A1 PHE 68 HA 0.05 -0.05 0.36 -0.75 4.62 4.23 1gn3A1 PHE 68 HB2 0.08 -0.01 0.14 -0.04 3.15 3.33 1gn3A1 PHE 68 HB3 0.08 0.11 0.16 -0.04 3.06 3.37 1gn3A1 PHE 68 HD2 0.16 -0.02 -0.04 -0.04 7.28 7.35 1gn3A1 PHE 68 HE2 0.40 -0.03 -0.03 -0.04 7.38 7.68 1gn3A1 PHE 68 HZ 0.51 -0.01 -0.02 -0.04 7.32 7.77 1gn3A1 ASN 69 H 0.09 0.61 -0.18 -0.55 8.53 8.50 1gn3A1 ASN 69 HA -0.22 0.10 1.01 -0.75 4.76 4.90 1gn3A1 ASN 69 HB2 0.03 0.09 -0.05 -0.04 2.88 2.91 1gn3A1 ASN 69 HB3 0.05 0.17 0.22 -0.04 2.79 3.18 1gn3A1 ASN 69 HD21 0.30 -0.04 0.01 -0.04 7.03 7.26 1gn3A1 ASN 69 HD22 0.18 0.31 0.01 -0.04 7.74 8.20 1gn3A1 LEU 70 H -0.07 0.52 -0.04 -0.55 8.37 8.23 1gn3A1 LEU 70 HA -0.21 0.03 0.44 -0.75 4.35 3.85 1gn3A1 LEU 70 HB2 -0.19 0.00 0.17 -0.04 1.64 1.58 1gn3A1 LEU 70 HB3 -0.08 0.16 0.17 -0.04 1.64 1.85 1gn3A1 LEU 70 HG -0.11 -0.05 -0.14 -0.04 1.64 1.29 1gn3A1 LEU 70 HD13 -0.36 -0.00 0.05 -0.04 0.93 0.57 1gn3A1 LEU 70 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.82 1gn3A1 ALA 71 H -0.12 0.50 -0.30 -0.55 8.40 7.93 1gn3A1 ALA 71 HA -0.17 0.02 0.48 -0.75 4.34 3.92 1gn3A1 ALA 71 HB3 -0.08 0.08 0.00 -0.04 1.41 1.37 1gn3A1 GLY 72 H -0.52 0.53 -0.07 -0.55 8.43 7.83 1gn3A1 GLY 72 HA2 -0.52 -0.01 0.32 -0.51 4.01 3.29 1gn3A1 GLY 72 HA3 -1.30 -0.00 0.35 -0.51 4.01 2.55 1gn3A1 HIS 73 H -0.17 0.68 -0.43 -0.55 8.41 7.95 1gn3A1 HIS 73 HA -0.18 -0.04 0.35 -0.75 4.63 4.00 1gn3A1 HIS 73 HB2 -0.08 0.06 -0.07 -0.04 3.26 3.12 1gn3A1 HIS 73 HB3 -0.16 0.14 0.14 -0.04 3.20 3.27 1gn3A1 HIS 73 HD2 -0.09 -0.01 -0.03 -0.04 6.97 6.80 1gn3A1 HIS 73 HE1 0.30 0.06 -0.02 -0.04 7.75 8.04 1gn3A1 VAL 74 H -0.16 0.86 0.02 -0.55 8.24 8.41 1gn3A1 VAL 74 HA -0.22 -0.01 0.44 -0.75 4.13 3.59 1gn3A1 VAL 74 HB -0.19 0.07 0.22 -0.04 2.12 2.18 1gn3A1 VAL 74 HG13 -0.20 -0.02 -0.10 -0.04 0.97 0.61 1gn3A1 VAL 74 HG23 -0.13 0.01 0.06 -0.04 0.95 0.85 1gn3A1 ASN 75 H -0.42 0.69 -0.05 -0.55 8.53 8.21 1gn3A1 ASN 75 HA -0.47 0.01 0.20 -0.75 4.76 3.74 1gn3A1 ASN 75 HB2 -1.99 -0.04 -0.04 -0.04 2.88 0.77 1gn3A1 ASN 75 HB3 -1.30 -0.07 -0.00 -0.04 2.79 1.37 1gn3A1 ASN 75 HD21 -0.63 0.13 -0.01 -0.04 7.03 6.48 1gn3A1 ASN 75 HD22 -1.71 -0.09 -0.05 -0.04 7.74 5.85 1gn3A1 HIS 76 H -0.26 0.82 -0.05 -0.55 8.41 8.37 1gn3A1 HIS 76 HA -0.09 -0.05 0.44 -0.75 4.63 4.18 1gn3A1 HIS 76 HB2 -0.74 0.15 0.11 -0.04 3.26 2.74 1gn3A1 HIS 76 HB3 -0.20 -0.07 0.02 -0.04 3.20 2.91 1gn3A1 HIS 76 HD2 -0.47 0.41 0.12 -0.04 6.97 6.99 1gn3A1 HIS 76 HE1 0.14 -0.07 -0.05 -0.04 7.75 7.72 1gn3A1 THR 77 H 0.09 0.61 -0.26 -0.55 8.28 8.17 1gn3A1 THR 77 HA 0.65 0.00 0.49 -0.75 4.39 4.78 1gn3A1 THR 77 HB 0.04 0.18 0.25 -0.04 4.32 4.75 1gn3A1 THR 77 HG23 0.12 -0.03 -0.05 -0.04 1.22 1.23 1gn3A1 ILE 78 H 0.00 0.48 0.02 -0.55 8.25 8.20 1gn3A1 ILE 78 HA 0.09 0.00 0.29 -0.75 4.18 3.80 1gn3A1 ILE 78 HB -0.06 0.07 0.02 -0.04 1.89 1.88 1gn3A1 ILE 78 HG12 0.00 0.01 -0.02 -0.04 1.49 1.44 1gn3A1 ILE 78 HG13 -0.02 -0.01 0.06 -0.04 1.21 1.19 1gn3A1 ILE 78 HG23 0.04 -0.02 -0.21 -0.04 0.93 0.69 1gn3A1 ILE 78 HD13 -0.11 -0.01 -0.11 -0.04 0.88 0.62 1gn3A1 TRP 79 H 0.11 0.57 -0.33 -0.55 7.97 7.77 1gn3A1 TRP 79 HA 0.04 -0.01 0.39 -0.75 4.62 4.28 1gn3A1 TRP 79 HB2 0.15 -0.08 0.02 -0.04 3.23 3.27 1gn3A1 TRP 79 HB3 -0.43 0.19 0.17 -0.04 3.23 3.12 1gn3A1 TRP 79 HD1 -2.19 0.06 -0.08 -0.04 7.22 4.97 1gn3A1 TRP 79 HE1 0.01 -0.03 -0.05 -0.04 10.20 10.09 1gn3A1 TRP 79 HE3 0.18 0.08 -0.18 -0.04 7.59 7.62 1gn3A1 TRP 79 HZ2 0.29 0.03 -0.00 -0.04 7.44 7.71 1gn3A1 TRP 79 HZ3 -0.27 0.05 0.21 -0.04 7.13 7.08 1gn3A1 TRP 79 HH2 0.11 0.07 0.02 -0.04 7.19 7.34 1gn3A1 TRP 80 H -0.02 0.49 -0.23 -0.55 7.97 7.67 1gn3A1 TRP 80 HA 0.07 -0.02 0.39 -0.75 4.62 4.31 1gn3A1 TRP 80 HB2 0.12 0.12 0.19 -0.04 3.23 3.62 1gn3A1 TRP 80 HB3 -0.02 -0.12 0.06 -0.04 3.23 3.11 1gn3A1 TRP 80 HD1 0.32 -0.05 0.09 -0.04 7.22 7.53 1gn3A1 TRP 80 HE1 0.94 -0.10 -0.07 -0.04 10.20 10.93 1gn3A1 TRP 80 HE3 0.26 0.01 0.01 -0.04 7.59 7.82 1gn3A1 TRP 80 HZ2 0.12 -0.05 -0.19 -0.04 7.44 7.28 1gn3A1 TRP 80 HZ3 0.60 -0.03 -0.01 -0.04 7.13 7.65 1gn3A1 TRP 80 HH2 0.42 -0.08 0.02 -0.04 7.19 7.51 1gn3A1 LYS 81 H 0.26 0.36 -0.05 -0.55 8.42 8.43 1gn3A1 LYS 81 HA 0.20 0.00 0.37 -0.75 4.32 4.14 1gn3A1 LYS 81 HB2 0.12 0.06 0.11 -0.04 1.87 2.12 1gn3A1 LYS 81 HB3 0.10 -0.05 0.04 -0.04 1.79 1.84 1gn3A1 LYS 81 HG2 0.17 -0.03 0.07 -0.04 1.46 1.64 1gn3A1 LYS 81 HG3 0.12 -0.00 0.02 -0.04 1.46 1.55 1gn3A1 LYS 81 HD2 0.08 -0.02 0.04 -0.04 1.69 1.74 1gn3A1 LYS 81 HD3 0.11 -0.00 0.08 -0.04 1.68 1.82 1gn3A1 LYS 81 HE2 0.06 0.00 0.02 -0.04 2.99 3.03 1gn3A1 LYS 81 HE3 0.07 0.01 0.01 -0.04 2.99 3.04 1gn3A1 ASN 82 H 0.06 0.50 -0.32 -0.55 8.53 8.22 1gn3A1 ASN 82 HA -0.04 -0.04 0.66 -0.75 4.76 4.59 1gn3A1 ASN 82 HB2 -0.02 0.19 0.21 -0.04 2.88 3.21 1gn3A1 ASN 82 HB3 -0.08 -0.10 0.10 -0.04 2.79 2.67 1gn3A1 ASN 82 HD21 0.03 0.25 0.04 -0.04 7.03 7.31 1gn3A1 ASN 82 HD22 0.02 -0.05 -0.15 -0.04 7.74 7.50 1gn3A1 LEU 83 H 0.02 0.46 -0.26 -0.55 8.37 8.05 1gn3A1 LEU 83 HA -0.21 0.12 0.68 -0.75 4.35 4.19 1gn3A1 LEU 83 HB2 0.46 0.20 0.21 -0.04 1.64 2.46 1gn3A1 LEU 83 HB3 -0.08 -0.12 0.02 -0.04 1.64 1.41 1gn3A1 LEU 83 HG -1.05 0.25 0.05 -0.04 1.64 0.85 1gn3A1 LEU 83 HD13 -0.11 -0.05 -0.04 -0.04 0.93 0.69 1gn3A1 LEU 83 HD23 -0.46 -0.02 -0.11 -0.04 0.89 0.26 1gn3A1 SER 84 H -0.25 0.56 0.30 -0.55 8.46 8.53 1gn3A1 SER 84 HA -0.32 0.06 0.45 -0.75 4.49 3.93 1gn3A1 SER 84 HB2 0.00 0.20 -0.22 -0.04 3.95 3.89 1gn3A1 SER 84 HB3 -0.08 -0.06 -0.19 -0.04 3.93 3.56 1gn3A1 PRO 85 HA -0.21 0.21 0.53 -0.51 4.44 4.46 1gn3A1 PRO 85 HB2 -0.11 0.02 0.09 -0.04 2.28 2.25 1gn3A1 PRO 85 HB3 -0.24 0.16 0.08 -0.04 2.02 1.98 1gn3A1 PRO 85 HG2 -0.09 0.03 0.11 -0.04 2.03 2.04 1gn3A1 PRO 85 HG3 -0.52 -0.04 0.05 -0.04 2.03 1.48 1gn3A1 PRO 85 HD2 -0.12 -0.11 0.18 -0.04 3.68 3.59 1gn3A1 PRO 85 HD3 -0.43 0.18 0.18 -0.04 3.65 3.53 1gn3A1 ASN 86 H -0.07 0.08 -0.06 -0.55 8.53 7.94 1gn3A1 ASN 86 HA -0.02 0.22 0.62 -0.75 4.76 4.83 1gn3A1 ASN 86 HB2 0.01 -0.04 0.09 -0.04 2.88 2.89 1gn3A1 ASN 86 HB3 0.00 -0.00 0.16 -0.04 2.79 2.91 1gn3A1 ASN 86 HD21 0.02 -0.01 0.04 -0.04 7.03 7.04 1gn3A1 ASN 86 HD22 0.02 -0.00 0.03 -0.04 7.74 7.75 1gn3A1 GLY 87 H -0.08 0.28 -1.08 -0.55 8.43 7.00 1gn3A1 GLY 87 HA2 0.03 -0.06 0.46 -0.51 4.01 3.92 1gn3A1 GLY 87 HA3 -0.06 0.10 -0.09 -0.51 4.01 3.45 1gn3A1 GLY 88 H 0.16 0.53 0.20 -0.55 8.43 8.78 1gn3A1 GLY 88 HA2 0.15 0.15 0.31 -0.51 4.01 4.12 1gn3A1 GLY 88 HA3 0.07 0.29 1.16 -0.51 4.01 5.01 1gn3A1 ASP 89 H 0.08 0.12 0.18 -0.55 8.40 8.23 1gn3A1 ASP 89 HA -0.03 -0.01 0.36 -0.75 4.63 4.19 1gn3A1 ASP 89 HB2 -0.06 0.22 0.07 -0.04 2.71 2.89 1gn3A1 ASP 89 HB3 -0.16 -0.13 0.26 -0.04 2.70 2.63 1gn3A1 LYS 90 H -0.32 0.14 0.23 -0.55 8.42 7.92 1gn3A1 LYS 90 HA -1.25 0.22 0.90 -0.75 4.32 3.43 1gn3A1 LYS 90 HB2 -0.58 -0.02 0.03 -0.04 1.87 1.26 1gn3A1 LYS 90 HB3 -1.17 0.03 0.10 -0.04 1.79 0.71 1gn3A1 LYS 90 HG2 -1.56 0.04 -0.09 -0.04 1.46 -0.19 1gn3A1 LYS 90 HG3 -0.47 -0.11 -0.55 -0.04 1.46 0.28 1gn3A1 LYS 90 HD2 -0.33 0.00 -0.03 -0.04 1.69 1.29 1gn3A1 LYS 90 HD3 -0.51 -0.05 -0.01 -0.04 1.68 1.07 1gn3A1 LYS 90 HE2 -0.12 0.06 -0.08 -0.04 2.99 2.81 1gn3A1 LYS 90 HE3 -0.13 0.01 -0.04 -0.04 2.99 2.79 1gn3A1 PRO 91 HA -0.51 0.09 0.49 -0.51 4.44 3.99 1gn3A1 PRO 91 HB2 -0.38 -0.08 -0.11 -0.04 2.28 1.67 1gn3A1 PRO 91 HB3 -0.86 0.06 0.03 -0.04 2.02 1.22 1gn3A1 PRO 91 HG2 -0.65 -0.02 0.05 -0.04 2.03 1.37 1gn3A1 PRO 91 HG3 -0.57 0.06 -0.01 -0.04 2.03 1.47 1gn3A1 PRO 91 HD2 -2.06 0.08 0.24 -0.04 3.68 1.89 1gn3A1 PRO 91 HD3 -3.01 0.17 0.11 -0.04 3.65 0.88 1gn3A1 THR 92 H -0.15 0.16 0.19 -0.55 8.28 7.93 1gn3A1 THR 92 HA -0.19 0.26 0.89 -0.75 4.39 4.60 1gn3A1 THR 92 HB -0.09 -0.08 0.14 -0.04 4.32 4.24 1gn3A1 THR 92 HG23 -0.15 0.05 -0.14 -0.04 1.22 0.94 1gn3A1 GLY 93 H -0.09 0.20 0.12 -0.55 8.43 8.12 1gn3A1 GLY 93 HA2 -0.05 0.12 0.32 -0.51 4.01 3.89 1gn3A1 GLY 93 HA3 -0.04 0.03 0.46 -0.51 4.01 3.95 1gn3A1 GLU 94 H -0.01 0.17 0.22 -0.55 8.60 8.43 1gn3A1 GLU 94 HA -0.00 0.10 0.47 -0.75 4.29 4.10 1gn3A1 GLU 94 HB2 0.04 -0.01 0.21 -0.04 2.09 2.29 1gn3A1 GLU 94 HB3 0.13 0.07 0.03 -0.04 1.99 2.19 1gn3A1 GLU 94 HG2 0.07 0.01 0.06 -0.04 2.34 2.43 1gn3A1 GLU 94 HG3 0.04 -0.00 0.05 -0.04 2.34 2.38 1gn3A1 LEU 95 H -0.07 0.19 0.02 -0.55 8.37 7.96 1gn3A1 LEU 95 HA -0.68 0.11 0.29 -0.75 4.35 3.32 1gn3A1 LEU 95 HB2 -0.11 0.05 0.08 -0.04 1.64 1.62 1gn3A1 LEU 95 HB3 -0.09 0.02 0.09 -0.04 1.64 1.62 1gn3A1 LEU 95 HG -0.12 -0.02 -0.46 -0.04 1.64 0.99 1gn3A1 LEU 95 HD13 -0.21 0.01 -0.10 -0.04 0.93 0.59 1gn3A1 LEU 95 HD23 0.34 0.00 -0.14 -0.04 0.89 1.05 1gn3A1 ALA 96 H -0.16 0.29 -0.53 -0.55 8.40 7.46 1gn3A1 ALA 96 HA -0.22 0.03 0.26 -0.75 4.34 3.67 1gn3A1 ALA 96 HB3 -0.23 -0.01 -0.37 -0.04 1.41 0.76 1gn3A1 ALA 97 H -0.10 0.51 -0.41 -0.55 8.40 7.86 1gn3A1 ALA 97 HA -0.04 -0.02 0.25 -0.75 4.34 3.78 1gn3A1 ALA 97 HB3 -0.03 0.05 0.06 -0.04 1.41 1.46 1gn3A1 ALA 98 H -0.12 0.45 -0.19 -0.55 8.40 8.00 1gn3A1 ALA 98 HA 0.03 0.03 0.29 -0.75 4.34 3.93 1gn3A1 ALA 98 HB3 -0.27 0.05 0.06 -0.04 1.41 1.20 1gn3A1 ILE 99 H -0.08 0.57 -0.34 -0.55 8.25 7.85 1gn3A1 ILE 99 HA 0.19 0.04 0.27 -0.75 4.18 3.93 1gn3A1 ILE 99 HB -0.07 0.14 0.08 -0.04 1.89 2.00 1gn3A1 ILE 99 HG12 -0.17 -0.02 -0.08 -0.04 1.49 1.19 1gn3A1 ILE 99 HG13 -0.13 0.17 -0.06 -0.04 1.21 1.15 1gn3A1 ILE 99 HG23 0.00 -0.03 -0.27 -0.04 0.93 0.59 1gn3A1 ILE 99 HD13 -0.25 -0.03 -0.11 -0.04 0.88 0.45 1gn3A1 ALA 100 H 0.01 0.54 -0.10 -0.55 8.40 8.31 1gn3A1 ALA 100 HA 0.10 -0.11 -0.22 -0.75 4.34 3.36 1gn3A1 ALA 100 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 1gn3A1 ASP 101 H 0.02 0.64 -0.22 -0.55 8.40 8.29 1gn3A1 ASP 101 HA 0.01 0.03 0.57 -0.75 4.63 4.49 1gn3A1 ASP 101 HB2 0.02 -0.07 0.06 -0.04 2.71 2.67 1gn3A1 ASP 101 HB3 0.03 0.11 0.06 -0.04 2.70 2.86 1gn3A1 ALA 102 H 0.02 0.23 -0.41 -0.55 8.40 7.69 1gn3A1 ALA 102 HA -0.18 0.14 0.84 -0.75 4.34 4.39 1gn3A1 ALA 102 HB3 -0.19 -0.03 0.13 -0.04 1.41 1.27 1gn3A1 PHE 103 H 0.14 0.67 -0.03 -0.55 8.34 8.57 1gn3A1 PHE 103 HA 0.07 0.23 0.91 -0.75 4.62 5.07 1gn3A1 PHE 103 HB2 0.17 -0.01 -0.01 -0.04 3.15 3.25 1gn3A1 PHE 103 HB3 0.14 -0.10 0.04 -0.04 3.06 3.11 1gn3A1 PHE 103 HD2 0.11 0.01 -0.03 -0.04 7.28 7.33 1gn3A1 PHE 103 HE2 0.14 -0.07 -0.10 -0.04 7.38 7.30 1gn3A1 PHE 103 HZ 0.24 -0.08 -0.42 -0.04 7.32 7.02 1gn3A1 GLY 104 H 0.05 0.38 -0.24 -0.55 8.43 8.08 1gn3A1 GLY 104 HA2 0.05 0.05 0.46 -0.51 4.01 4.06 1gn3A1 GLY 104 HA3 0.07 0.02 0.46 -0.51 4.01 4.05 1gn3A1 SER 105 H 0.14 0.50 0.03 -0.55 8.46 8.58 1gn3A1 SER 105 HA 0.07 0.23 0.70 -0.75 4.49 4.73 1gn3A1 SER 105 HB2 0.04 0.03 0.17 -0.04 3.95 4.15 1gn3A1 SER 105 HB3 0.04 0.13 -0.29 -0.04 3.93 3.77 1gn3A1 PHE 106 H 0.14 0.22 0.15 -0.55 8.34 8.30 1gn3A1 PHE 106 HA -0.01 0.15 0.41 -0.75 4.62 4.41 1gn3A1 PHE 106 HB2 -0.19 0.06 0.10 -0.04 3.15 3.07 1gn3A1 PHE 106 HB3 -0.14 -0.00 0.14 -0.04 3.06 3.02 1gn3A1 PHE 106 HD2 -0.27 -0.02 -0.07 -0.04 7.28 6.88 1gn3A1 PHE 106 HE2 -0.30 0.03 -0.01 -0.04 7.38 7.06 1gn3A1 PHE 106 HZ -0.04 0.14 0.05 -0.04 7.32 7.43 1gn3A1 ASP 107 H 0.06 0.09 -0.13 -0.55 8.40 7.87 1gn3A1 ASP 107 HA -0.26 0.14 0.57 -0.75 4.63 4.33 1gn3A1 ASP 107 HB2 -0.01 -0.02 0.04 -0.04 2.71 2.68 1gn3A1 ASP 107 HB3 -0.07 0.05 -0.05 -0.04 2.70 2.60 1gn3A1 LYS 108 H 0.02 0.05 -0.40 -0.55 8.42 7.54 1gn3A1 LYS 108 HA -0.01 0.07 0.54 -0.75 4.32 4.17 1gn3A1 LYS 108 HB2 0.11 -0.04 0.31 -0.04 1.87 2.21 1gn3A1 LYS 108 HB3 0.09 0.09 0.14 -0.04 1.79 2.07 1gn3A1 LYS 108 HG2 0.01 -0.02 -0.04 -0.04 1.46 1.37 1gn3A1 LYS 108 HG3 0.03 -0.09 -0.01 -0.04 1.46 1.35 1gn3A1 LYS 108 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 1gn3A1 LYS 108 HD3 0.05 0.06 0.03 -0.04 1.68 1.78 1gn3A1 LYS 108 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 1gn3A1 LYS 108 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1gn3A1 PHE 109 H 0.09 0.32 -0.25 -0.55 8.34 7.94 1gn3A1 PHE 109 HA -0.30 0.09 0.37 -0.75 4.62 4.03 1gn3A1 PHE 109 HB2 -0.54 0.04 0.01 -0.04 3.15 2.62 1gn3A1 PHE 109 HB3 -0.21 0.05 0.11 -0.04 3.06 2.97 1gn3A1 PHE 109 HD2 -1.20 0.06 -0.07 -0.04 7.28 6.03 1gn3A1 PHE 109 HE2 0.02 0.01 -0.10 -0.04 7.38 7.26 1gn3A1 PHE 109 HZ -0.06 0.01 -0.10 -0.04 7.32 7.12 1gn3A1 ARG 110 H -0.38 0.55 -0.10 -0.55 8.46 7.98 1gn3A1 ARG 110 HA -0.81 0.04 0.34 -0.75 4.34 3.16 1gn3A1 ARG 110 HB2 -0.80 0.16 0.24 -0.04 1.90 1.46 1gn3A1 ARG 110 HB3 -0.46 -0.01 0.12 -0.04 1.80 1.41 1gn3A1 ARG 110 HG2 -0.97 0.01 -0.02 -0.04 1.67 0.65 1gn3A1 ARG 110 HG3 -2.06 -0.00 0.07 -0.04 1.67 -0.37 1gn3A1 ARG 110 HD2 -1.48 0.04 0.02 -0.04 3.22 1.75 1gn3A1 ARG 110 HD3 -1.26 0.01 0.01 -0.04 3.22 1.94 1gn3A1 ALA 111 H -0.24 0.44 -0.21 -0.55 8.40 7.84 1gn3A1 ALA 111 HA -0.06 -0.01 0.31 -0.75 4.34 3.82 1gn3A1 ALA 111 HB3 -0.07 0.10 0.11 -0.04 1.41 1.51 1gn3A1 GLN 112 H -0.11 0.55 -0.10 -0.55 8.47 8.27 1gn3A1 GLN 112 HA -0.01 -0.01 0.43 -0.75 4.36 4.01 1gn3A1 GLN 112 HB2 0.01 0.01 0.13 -0.04 2.15 2.26 1gn3A1 GLN 112 HB3 -0.12 0.13 0.14 -0.04 2.02 2.12 1gn3A1 GLN 112 HG2 -0.03 -0.01 -0.28 -0.04 2.40 2.04 1gn3A1 GLN 112 HG3 -0.00 -0.07 0.04 -0.04 2.39 2.32 1gn3A1 GLN 112 HE21 0.11 0.01 0.03 -0.04 6.97 7.09 1gn3A1 GLN 112 HE22 0.04 -0.01 -0.01 -0.04 7.69 7.67 1gn3A1 PHE 113 H -0.19 0.60 -0.30 -0.55 8.34 7.89 1gn3A1 PHE 113 HA -0.14 -0.03 0.37 -0.75 4.62 4.07 1gn3A1 PHE 113 HB2 -0.88 0.03 0.04 -0.04 3.15 2.30 1gn3A1 PHE 113 HB3 -0.15 0.13 0.15 -0.04 3.06 3.15 1gn3A1 PHE 113 HD2 0.10 0.03 -0.22 -0.04 7.28 7.15 1gn3A1 PHE 113 HE2 -0.11 -0.02 -0.19 -0.04 7.38 7.02 1gn3A1 PHE 113 HZ -0.02 0.06 -0.28 -0.04 7.32 7.04 1gn3A1 HIS 114 H 0.23 0.68 -0.09 -0.55 8.41 8.68 1gn3A1 HIS 114 HA 0.15 0.02 0.41 -0.75 4.63 4.46 1gn3A1 HIS 114 HB2 0.21 -0.00 0.01 -0.04 3.26 3.44 1gn3A1 HIS 114 HB3 0.04 0.21 0.14 -0.04 3.20 3.55 1gn3A1 HIS 114 HD2 0.01 0.01 -0.21 -0.04 6.97 6.73 1gn3A1 HIS 114 HE1 0.02 0.09 -0.07 -0.04 7.75 7.74 1gn3A1 ALA 115 H 0.07 0.54 -0.11 -0.55 8.40 8.35 1gn3A1 ALA 115 HA -0.05 -0.01 0.35 -0.75 4.34 3.87 1gn3A1 ALA 115 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 1gn3A1 ALA 116 H -0.10 0.63 -0.20 -0.55 8.40 8.19 1gn3A1 ALA 116 HA -0.08 -0.02 0.29 -0.75 4.34 3.78 1gn3A1 ALA 116 HB3 -0.25 0.07 0.07 -0.04 1.41 1.26 1gn3A1 ALA 117 H -0.32 0.51 -0.17 -0.55 8.40 7.87 1gn3A1 ALA 117 HA -0.18 -0.01 0.27 -0.75 4.34 3.67 1gn3A1 ALA 117 HB3 -0.32 -0.00 0.04 -0.04 1.41 1.08 1gn3A1 THR 118 H -0.30 0.67 -0.10 -0.55 8.28 8.00 1gn3A1 THR 118 HA -0.20 0.02 0.56 -0.75 4.39 4.03 1gn3A1 THR 118 HB -0.17 -0.10 0.08 -0.04 4.32 4.09 1gn3A1 THR 118 HG23 -0.44 -0.04 -0.05 -0.04 1.22 0.65 1gn3A1 THR 119 H -0.11 0.42 -0.51 -0.55 8.28 7.54 1gn3A1 THR 119 HA -0.07 0.14 0.87 -0.75 4.39 4.58 1gn3A1 THR 119 HB -0.04 -0.11 0.11 -0.04 4.32 4.24 1gn3A1 THR 119 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.02 1gn3A1 VAL 120 H -0.09 0.27 -0.25 -0.55 8.24 7.62 1gn3A1 VAL 120 HA -0.04 0.02 0.27 -0.75 4.13 3.62 1gn3A1 VAL 120 HB -0.10 0.03 -0.09 -0.04 2.12 1.92 1gn3A1 VAL 120 HG13 -0.08 -0.00 -0.24 -0.04 0.97 0.60 1gn3A1 VAL 120 HG23 -0.02 0.03 -0.06 -0.04 0.95 0.86 1gn3A1 GLN 121 H -0.25 0.10 0.08 -0.55 8.47 7.85 1gn3A1 GLN 121 HA -0.13 0.18 0.82 -0.75 4.36 4.48 1gn3A1 GLN 121 HB2 -0.22 -0.01 0.21 -0.04 2.15 2.09 1gn3A1 GLN 121 HB3 -0.17 -0.06 0.18 -0.04 2.02 1.93 1gn3A1 GLN 121 HG2 -0.09 -0.06 0.03 -0.04 2.40 2.24 1gn3A1 GLN 121 HG3 -0.09 0.11 -0.03 -0.04 2.39 2.34 1gn3A1 GLN 121 HE21 -0.04 -0.04 0.01 -0.04 6.97 6.86 1gn3A1 GLN 121 HE22 -0.05 0.06 -0.01 -0.04 7.69 7.65 1gn3A1 GLY 122 H -0.14 0.40 -0.03 -0.55 8.43 8.11 1gn3A1 GLY 122 HA2 -0.18 -0.04 0.29 -0.51 4.01 3.57 1gn3A1 GLY 122 HA3 -0.21 0.12 0.96 -0.51 4.01 4.36 1gn3A1 SER 123 H -0.36 0.04 0.15 -0.55 8.46 7.75 1gn3A1 SER 123 HA -0.69 0.17 0.69 -0.75 4.49 3.90 1gn3A1 SER 123 HB2 -0.88 -0.03 0.20 -0.04 3.95 3.20 1gn3A1 SER 123 HB3 -2.19 0.03 0.20 -0.04 3.93 1.93 1gn3A1 GLY 124 H -0.83 0.07 0.15 -0.55 8.43 7.27 1gn3A1 GLY 124 HA2 0.24 0.10 0.21 -0.51 4.01 4.05 1gn3A1 GLY 124 HA3 0.02 0.24 0.82 -0.51 4.01 4.57 1gn3A1 TRP 125 H 0.30 0.61 0.32 -0.55 7.97 8.66 1gn3A1 TRP 125 HA -0.05 0.10 0.94 -0.75 4.62 4.86 1gn3A1 TRP 125 HB2 0.01 -0.03 -0.15 -0.04 3.23 3.01 1gn3A1 TRP 125 HB3 -0.06 0.02 -0.14 -0.04 3.23 3.00 1gn3A1 TRP 125 HD1 0.24 0.18 -0.30 -0.04 7.22 7.31 1gn3A1 TRP 125 HE1 -0.02 -0.03 -0.05 -0.04 10.20 10.07 1gn3A1 TRP 125 HE3 -0.15 -0.08 -0.40 -0.04 7.59 6.91 1gn3A1 TRP 125 HZ2 -1.50 0.01 -0.07 -0.04 7.44 5.84 1gn3A1 TRP 125 HZ3 -0.25 0.03 -0.18 -0.04 7.13 6.69 1gn3A1 TRP 125 HH2 -1.06 0.06 -0.22 -0.04 7.19 5.93 1gn3A1 ALA 126 H 0.07 0.43 0.26 -0.55 8.40 8.62 1gn3A1 ALA 126 HA -0.12 0.20 0.94 -0.75 4.34 4.61 1gn3A1 ALA 126 HB3 -0.74 0.00 0.10 -0.04 1.41 0.73 1gn3A1 ALA 127 H 0.07 0.73 0.30 -0.55 8.40 8.95 1gn3A1 ALA 127 HA 0.30 0.36 1.17 -0.75 4.34 5.42 1gn3A1 ALA 127 HB3 0.07 -0.02 -0.17 -0.04 1.41 1.25 1gn3A1 LEU 128 H 0.40 0.53 0.27 -0.55 8.37 9.02 1gn3A1 LEU 128 HA 0.42 0.34 0.87 -0.75 4.35 5.23 1gn3A1 LEU 128 HB2 0.55 0.03 0.07 -0.04 1.64 2.25 1gn3A1 LEU 128 HB3 0.34 -0.25 0.32 -0.04 1.64 2.01 1gn3A1 LEU 128 HG 0.35 -0.02 -0.24 -0.04 1.64 1.69 1gn3A1 LEU 128 HD13 0.51 0.10 -0.11 -0.04 0.93 1.40 1gn3A1 LEU 128 HD23 0.21 -0.02 -0.10 -0.04 0.89 0.94 1gn3A1 GLY 129 H 0.43 0.67 0.27 -0.55 8.43 9.25 1gn3A1 GLY 129 HA2 0.26 0.28 1.04 -0.51 4.01 5.09 1gn3A1 GLY 129 HA3 0.26 -0.06 0.13 -0.51 4.01 3.84 1gn3A1 TRP 130 H 0.35 0.55 0.28 -0.55 7.97 8.61 1gn3A1 TRP 130 HA 0.18 0.19 1.06 -0.75 4.62 5.29 1gn3A1 TRP 130 HB2 0.16 -0.00 -0.04 -0.04 3.23 3.31 1gn3A1 TRP 130 HB3 0.08 -0.01 0.14 -0.04 3.23 3.40 1gn3A1 TRP 130 HD1 0.02 -0.09 -0.16 -0.04 7.22 6.95 1gn3A1 TRP 130 HE1 -0.00 0.02 -0.14 -0.04 10.20 10.03 1gn3A1 TRP 130 HE3 0.23 -0.10 -0.17 -0.04 7.59 7.52 1gn3A1 TRP 130 HZ2 -0.00 0.01 -0.02 -0.04 7.44 7.39 1gn3A1 TRP 130 HZ3 0.18 -0.04 -0.28 -0.04 7.13 6.95 1gn3A1 TRP 130 HH2 0.04 0.06 -0.07 -0.04 7.19 7.19 1gn3A1 ASP 131 H -0.69 1.03 0.24 -0.55 8.40 8.43 1gn3A1 ASP 131 HA -0.19 0.15 0.87 -0.75 4.63 4.71 1gn3A1 ASP 131 HB2 -0.07 0.08 -0.05 -0.04 2.71 2.63 1gn3A1 ASP 131 HB3 -0.36 -0.11 0.12 -0.04 2.70 2.31 1gn3A1 THR 132 H -0.10 0.34 0.18 -0.55 8.28 8.15 1gn3A1 THR 132 HA 0.10 0.15 0.54 -0.75 4.39 4.42 1gn3A1 THR 132 HB 0.09 0.01 0.05 -0.04 4.32 4.44 1gn3A1 THR 132 HG23 0.28 0.03 0.07 -0.04 1.22 1.57 1gn3A1 LEU 133 H -0.11 -0.01 -0.29 -0.55 8.37 7.42 1gn3A1 LEU 133 HA -0.02 0.13 0.31 -0.75 4.35 4.01 1gn3A1 LEU 133 HB2 -0.02 0.02 0.04 -0.04 1.64 1.63 1gn3A1 LEU 133 HB3 -0.05 -0.08 0.01 -0.04 1.64 1.48 1gn3A1 LEU 133 HG -0.03 0.05 -0.53 -0.04 1.64 1.10 1gn3A1 LEU 133 HD13 -0.01 0.02 0.05 -0.04 0.93 0.95 1gn3A1 LEU 133 HD23 -0.01 -0.01 -0.07 -0.04 0.89 0.77 1gn3A1 GLY 134 H -0.16 -0.01 -0.15 -0.55 8.43 7.58 1gn3A1 GLY 134 HA2 -0.06 0.26 0.78 -0.51 4.01 4.47 1gn3A1 GLY 134 HA3 -0.09 -0.02 0.28 -0.51 4.01 3.67 1gn3A1 ASN 135 H -0.21 0.17 -0.57 -0.55 8.53 7.37 1gn3A1 ASN 135 HA -0.74 0.19 0.35 -0.75 4.76 3.80 1gn3A1 ASN 135 HB2 0.06 0.02 0.01 -0.04 2.88 2.92 1gn3A1 ASN 135 HB3 0.44 -0.02 0.12 -0.04 2.79 3.29 1gn3A1 ASN 135 HD21 0.18 0.02 0.03 -0.04 7.03 7.23 1gn3A1 ASN 135 HD22 0.53 0.00 0.05 -0.04 7.74 8.28 1gn3A1 LYS 136 H -0.70 -0.03 -0.09 -0.55 8.42 7.05 1gn3A1 LYS 136 HA -0.23 0.34 1.07 -0.75 4.32 4.75 1gn3A1 LYS 136 HB2 -0.21 -0.14 -0.09 -0.04 1.87 1.39 1gn3A1 LYS 136 HB3 -0.16 0.04 0.10 -0.04 1.79 1.73 1gn3A1 LYS 136 HG2 -0.14 0.37 -0.12 -0.04 1.46 1.53 1gn3A1 LYS 136 HG3 -0.15 -0.21 -0.12 -0.04 1.46 0.93 1gn3A1 LYS 136 HD2 -0.10 -0.05 -0.03 -0.04 1.69 1.47 1gn3A1 LYS 136 HD3 -0.10 0.06 0.03 -0.04 1.68 1.62 1gn3A1 LYS 136 HE2 -0.07 0.02 -0.00 -0.04 2.99 2.89 1gn3A1 LYS 136 HE3 -0.06 -0.06 -0.01 -0.04 2.99 2.82 1gn3A1 LEU 137 H -0.07 0.27 0.12 -0.55 8.37 8.14 1gn3A1 LEU 137 HA 0.29 0.15 0.75 -0.75 4.35 4.79 1gn3A1 LEU 137 HB2 0.16 0.04 0.09 -0.04 1.64 1.89 1gn3A1 LEU 137 HB3 0.23 0.00 0.00 -0.04 1.64 1.83 1gn3A1 LEU 137 HG 0.66 0.02 -0.12 -0.04 1.64 2.16 1gn3A1 LEU 137 HD13 0.23 -0.01 -0.21 -0.04 0.93 0.90 1gn3A1 LEU 137 HD23 0.55 0.01 -0.06 -0.04 0.89 1.35 1gn3A1 LEU 138 H 0.23 0.67 0.23 -0.55 8.37 8.96 1gn3A1 LEU 138 HA 0.24 0.32 1.02 -0.75 4.35 5.18 1gn3A1 LEU 138 HB2 -0.42 -0.01 -0.06 -0.04 1.64 1.11 1gn3A1 LEU 138 HB3 -0.14 0.01 0.18 -0.04 1.64 1.65 1gn3A1 LEU 138 HG -0.06 -0.19 -0.72 -0.04 1.64 0.63 1gn3A1 LEU 138 HD13 0.00 -0.01 -0.14 -0.04 0.93 0.74 1gn3A1 LEU 138 HD23 -0.11 0.04 -0.05 -0.04 0.89 0.73 1gn3A1 ILE 139 H 0.01 0.22 0.19 -0.55 8.25 8.13 1gn3A1 ILE 139 HA 0.19 0.38 1.18 -0.75 4.18 5.18 1gn3A1 ILE 139 HB 0.11 -0.03 0.10 -0.04 1.89 2.02 1gn3A1 ILE 139 HG12 0.36 0.02 -0.12 -0.04 1.49 1.70 1gn3A1 ILE 139 HG13 0.37 -0.07 -0.35 -0.04 1.21 1.12 1gn3A1 ILE 139 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.62 1gn3A1 ILE 139 HD13 -0.22 -0.01 -0.11 -0.04 0.88 0.49 1gn3A1 PHE 140 H 0.24 0.84 0.36 -0.55 8.34 9.22 1gn3A1 PHE 140 HA 0.05 0.15 0.80 -0.75 4.62 4.86 1gn3A1 PHE 140 HB2 0.05 -0.05 -0.09 -0.04 3.15 3.02 1gn3A1 PHE 140 HB3 0.10 0.14 -0.13 -0.04 3.06 3.12 1gn3A1 PHE 140 HD2 0.08 0.11 -0.11 -0.04 7.28 7.32 1gn3A1 PHE 140 HE2 0.06 -0.02 -0.16 -0.04 7.38 7.21 1gn3A1 PHE 140 HZ 0.03 -0.04 -0.16 -0.04 7.32 7.11 1gn3A1 GLN 141 H 0.13 0.23 0.10 -0.55 8.47 8.38 1gn3A1 GLN 141 HA 0.06 0.15 0.85 -0.75 4.36 4.67 1gn3A1 GLN 141 HB2 0.05 -0.03 0.02 -0.04 2.15 2.15 1gn3A1 GLN 141 HB3 0.10 -0.04 0.22 -0.04 2.02 2.26 1gn3A1 GLN 141 HG2 0.23 -0.03 -0.14 -0.04 2.40 2.41 1gn3A1 GLN 141 HG3 0.04 0.19 -0.05 -0.04 2.39 2.54 1gn3A1 GLN 141 HE21 0.02 -0.01 -0.16 -0.04 6.97 6.77 1gn3A1 GLN 141 HE22 -0.00 0.41 -0.09 -0.04 7.69 7.97 1gn3A1 VAL 142 H 0.17 0.46 0.14 -0.55 8.24 8.46 1gn3A1 VAL 142 HA 0.16 0.25 0.91 -0.75 4.13 4.70 1gn3A1 VAL 142 HB 0.26 -0.11 -0.10 -0.04 2.12 2.13 1gn3A1 VAL 142 HG13 0.35 0.02 -0.36 -0.04 0.97 0.94 1gn3A1 VAL 142 HG23 0.05 0.01 -0.29 -0.04 0.95 0.67 1gn3A1 TYR 143 H 0.07 0.68 0.31 -0.55 8.29 8.80 1gn3A1 TYR 143 HA 0.04 0.23 0.69 -0.75 4.56 4.77 1gn3A1 TYR 143 HB2 0.03 -0.09 0.01 -0.04 3.06 2.97 1gn3A1 TYR 143 HB3 -0.00 -0.04 0.00 -0.04 2.98 2.90 1gn3A1 TYR 143 HD2 0.01 -0.02 -0.23 -0.04 7.15 6.87 1gn3A1 TYR 143 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 1gn3A1 ASP 144 H 0.05 0.33 -0.28 -0.55 8.40 7.96 1gn3A1 ASP 144 HA 0.03 -0.06 0.22 -0.75 4.63 4.06 1gn3A1 ASP 144 HB2 0.24 0.07 -0.11 -0.04 2.71 2.87 1gn3A1 ASP 144 HB3 0.44 -0.03 0.17 -0.04 2.70 3.23 1gn3A1 GLN 145 H 0.41 -0.09 0.24 -0.55 8.47 8.49 1gn3A1 GLN 145 HA 0.30 0.21 0.71 -0.75 4.36 4.83 1gn3A1 GLN 145 HB2 0.01 0.03 -0.07 -0.04 2.15 2.07 1gn3A1 GLN 145 HB3 -0.16 0.01 -0.15 -0.04 2.02 1.67 1gn3A1 GLN 145 HG2 0.97 -0.14 -0.50 -0.04 2.40 2.68 1gn3A1 GLN 145 HG3 -0.23 0.04 -0.05 -0.04 2.39 2.11 1gn3A1 GLN 145 HE21 -0.26 0.01 -0.03 -0.04 6.97 6.65 1gn3A1 GLN 145 HE22 -1.10 -0.04 -0.05 -0.04 7.69 6.46 1gn3A1 GLN 146 H 0.23 -0.06 0.14 -0.55 8.47 8.24 1gn3A1 GLN 146 HA 0.22 0.27 0.82 -0.75 4.36 4.92 1gn3A1 GLN 146 HB2 0.07 0.04 0.09 -0.04 2.15 2.30 1gn3A1 GLN 146 HB3 0.12 -0.02 -0.21 -0.04 2.02 1.87 1gn3A1 GLN 146 HG2 0.06 0.07 -0.27 -0.04 2.40 2.23 1gn3A1 GLN 146 HG3 0.10 -0.00 -0.02 -0.04 2.39 2.43 1gn3A1 GLN 146 HE21 0.19 -0.02 0.00 -0.04 6.97 7.11 1gn3A1 GLN 146 HE22 0.12 0.04 -0.01 -0.04 7.69 7.79 1gn3A1 THR 147 H 0.13 0.40 -0.02 -0.55 8.28 8.24 1gn3A1 THR 147 HA -0.36 0.21 1.04 -0.75 4.39 4.52 1gn3A1 THR 147 HB 0.07 0.00 -0.05 -0.04 4.32 4.30 1gn3A1 THR 147 HG23 -0.07 0.02 -0.08 -0.04 1.22 1.04 1gn3A1 ASN 148 H -0.45 0.14 0.17 -0.55 8.53 7.84 1gn3A1 ASN 148 HA -0.30 0.01 0.35 -0.75 4.76 4.06 1gn3A1 ASN 148 HB2 -0.77 -0.05 -0.00 -0.04 2.88 2.02 1gn3A1 ASN 148 HB3 -0.31 0.23 0.49 -0.04 2.79 3.16 1gn3A1 ASN 148 HD21 -0.21 -0.05 0.10 -0.04 7.03 6.83 1gn3A1 ASN 148 HD22 -0.27 0.24 0.25 -0.04 7.74 7.92 1gn3A1 PHE 149 H -0.83 0.27 0.11 -0.55 8.34 7.34 1gn3A1 PHE 149 HA -0.14 0.14 0.49 -0.75 4.62 4.35 1gn3A1 PHE 149 HB2 -0.73 0.07 -0.10 -0.04 3.15 2.35 1gn3A1 PHE 149 HB3 -0.34 0.06 -0.27 -0.04 3.06 2.47 1gn3A1 PHE 149 HD2 -0.17 0.16 -0.58 -0.04 7.28 6.64 1gn3A1 PHE 149 HE2 -0.11 -0.02 -0.29 -0.04 7.38 6.92 1gn3A1 PHE 149 HZ -0.11 0.04 -0.17 -0.04 7.32 7.03 1gn3A1 PRO 150 HA -0.04 0.03 0.45 -0.51 4.44 4.37 1gn3A1 PRO 150 HB2 -0.00 0.17 -0.03 -0.04 2.28 2.38 1gn3A1 PRO 150 HB3 0.01 0.01 0.04 -0.04 2.02 2.05 1gn3A1 PRO 150 HG2 -0.06 0.03 -0.10 -0.04 2.03 1.87 1gn3A1 PRO 150 HG3 0.09 0.04 -0.02 -0.04 2.03 2.10 1gn3A1 PRO 150 HD2 -0.64 0.10 0.07 -0.04 3.68 3.17 1gn3A1 PRO 150 HD3 0.02 0.15 0.09 -0.04 3.65 3.87 1gn3A1 LEU 151 H -0.01 0.08 0.14 -0.55 8.37 8.03 1gn3A1 LEU 151 HA 0.05 0.09 0.53 -0.75 4.35 4.27 1gn3A1 LEU 151 HB2 -0.00 -0.03 0.16 -0.04 1.64 1.73 1gn3A1 LEU 151 HB3 0.01 0.05 -0.03 -0.04 1.64 1.63 1gn3A1 LEU 151 HG -0.02 0.01 0.05 -0.04 1.64 1.64 1gn3A1 LEU 151 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 1gn3A1 LEU 151 HD23 0.02 0.01 0.03 -0.04 0.89 0.91 1gn3A1 GLY 152 H 0.02 0.14 0.14 -0.55 8.43 8.18 1gn3A1 GLY 152 HA2 0.02 0.03 0.28 -0.51 4.01 3.83 1gn3A1 GLY 152 HA3 0.01 0.10 0.57 -0.51 4.01 4.19 1gn3A1 ILE 153 H -0.04 0.16 -0.11 -0.55 8.25 7.71 1gn3A1 ILE 153 HA 0.01 0.14 0.69 -0.75 4.18 4.27 1gn3A1 ILE 153 HB -0.24 -0.00 -0.09 -0.04 1.89 1.51 1gn3A1 ILE 153 HG12 -0.10 0.05 -0.29 -0.04 1.49 1.11 1gn3A1 ILE 153 HG13 -0.52 -0.03 -0.12 -0.04 1.21 0.49 1gn3A1 ILE 153 HG23 -0.00 0.01 -0.37 -0.04 0.93 0.53 1gn3A1 ILE 153 HD13 0.07 -0.01 -0.19 -0.04 0.88 0.72 1gn3A1 VAL 154 H 0.16 0.48 0.27 -0.55 8.24 8.59 1gn3A1 VAL 154 HA 0.04 0.24 0.85 -0.75 4.13 4.51 1gn3A1 VAL 154 HB 0.29 -0.07 0.20 -0.04 2.12 2.51 1gn3A1 VAL 154 HG13 0.08 0.01 -0.09 -0.04 0.97 0.93 1gn3A1 VAL 154 HG23 0.15 0.02 -0.02 -0.04 0.95 1.06 1gn3A1 PRO 155 HA 0.06 0.07 0.62 -0.51 4.44 4.67 1gn3A1 PRO 155 HB2 -0.04 0.03 -0.17 -0.04 2.28 2.07 1gn3A1 PRO 155 HB3 -0.11 -0.01 -0.07 -0.04 2.02 1.79 1gn3A1 PRO 155 HG2 -0.05 0.02 0.08 -0.04 2.03 2.04 1gn3A1 PRO 155 HG3 -0.14 0.02 -0.00 -0.04 2.03 1.86 1gn3A1 PRO 155 HD2 -0.02 0.09 0.31 -0.04 3.68 4.02 1gn3A1 PRO 155 HD3 -0.10 0.30 -0.01 -0.04 3.65 3.80 1gn3A1 LEU 156 H 0.14 0.40 0.27 -0.55 8.37 8.63 1gn3A1 LEU 156 HA 0.12 0.18 0.92 -0.75 4.35 4.80 1gn3A1 LEU 156 HB2 0.24 -0.02 0.03 -0.04 1.64 1.85 1gn3A1 LEU 156 HB3 0.20 -0.05 -0.06 -0.04 1.64 1.70 1gn3A1 LEU 156 HG 0.28 0.08 -0.24 -0.04 1.64 1.72 1gn3A1 LEU 156 HD13 0.42 -0.03 -0.22 -0.04 0.93 1.06 1gn3A1 LEU 156 HD23 0.18 0.04 -0.45 -0.04 0.89 0.61 1gn3A1 LEU 157 H 0.21 0.27 0.25 -0.55 8.37 8.55 1gn3A1 LEU 157 HA 0.08 0.23 0.98 -0.75 4.35 4.89 1gn3A1 LEU 157 HB2 -0.03 0.01 -0.13 -0.04 1.64 1.46 1gn3A1 LEU 157 HB3 0.15 -0.08 0.09 -0.04 1.64 1.76 1gn3A1 LEU 157 HG 0.05 0.04 -0.25 -0.04 1.64 1.44 1gn3A1 LEU 157 HD13 -0.08 0.00 0.01 -0.04 0.93 0.82 1gn3A1 LEU 157 HD23 -0.15 -0.02 -0.08 -0.04 0.89 0.60 1gn3A1 LEU 158 H 0.19 0.21 0.08 -0.55 8.37 8.31 1gn3A1 LEU 158 HA 0.29 0.32 1.00 -0.75 4.35 5.20 1gn3A1 LEU 158 HB2 0.27 0.02 -0.08 -0.04 1.64 1.80 1gn3A1 LEU 158 HB3 0.29 -0.06 -0.07 -0.04 1.64 1.77 1gn3A1 LEU 158 HG -0.03 -0.01 -0.28 -0.04 1.64 1.28 1gn3A1 LEU 158 HD13 -0.56 0.02 -0.10 -0.04 0.93 0.25 1gn3A1 LEU 158 HD23 -0.04 0.03 -0.13 -0.04 0.89 0.71 1gn3A1 LEU 159 H 0.44 0.24 0.04 -0.55 8.37 8.55 1gn3A1 LEU 159 HA 0.59 0.14 0.69 -0.75 4.35 5.02 1gn3A1 LEU 159 HB2 -0.87 0.08 -0.08 -0.04 1.64 0.72 1gn3A1 LEU 159 HB3 -0.05 -0.01 0.10 -0.04 1.64 1.64 1gn3A1 LEU 159 HG -0.31 -0.07 -0.21 -0.04 1.64 1.02 1gn3A1 LEU 159 HD13 -0.40 0.03 -0.13 -0.04 0.93 0.39 1gn3A1 LEU 159 HD23 -0.62 -0.00 -0.05 -0.04 0.89 0.17 1gn3A1 ASP 160 H -1.61 0.17 0.06 -0.55 8.40 6.47 1gn3A1 ASP 160 HA -2.60 0.03 0.54 -0.75 4.63 1.85 1gn3A1 ASP 160 HB2 -2.41 0.04 0.12 -0.04 2.71 0.41 1gn3A1 ASP 160 HB3 -1.25 0.04 0.11 -0.04 2.70 1.57 1gn3A1 MET 161 H -0.70 0.47 0.47 -0.55 8.47 8.16 1gn3A1 MET 161 HA -0.04 0.18 0.84 -0.75 4.52 4.75 1gn3A1 MET 161 HB2 -0.16 0.06 -0.10 -0.04 2.15 1.91 1gn3A1 MET 161 HB3 -0.10 0.00 0.10 -0.04 2.03 2.00 1gn3A1 MET 161 HG2 -0.19 -0.00 -0.15 -0.04 2.63 2.25 1gn3A1 MET 161 HG3 -0.16 0.19 -0.12 -0.04 2.56 2.44 1gn3A1 MET 161 HE3 -0.20 -0.02 -0.16 -0.04 2.10 1.69 1gn3A1 TRP 162 H -0.25 0.01 -0.07 -0.55 7.97 7.11 1gn3A1 TRP 162 HA -0.33 0.08 0.53 -0.75 4.62 4.15 1gn3A1 TRP 162 HB2 -1.14 0.03 0.02 -0.04 3.23 2.10 1gn3A1 TRP 162 HB3 -1.04 -0.13 -0.02 -0.04 3.23 2.00 1gn3A1 TRP 162 HD1 -0.85 0.10 0.13 -0.04 7.22 6.56 1gn3A1 TRP 162 HE1 0.33 0.43 -0.04 -0.04 10.20 10.88 1gn3A1 TRP 162 HE3 -0.10 -0.09 0.03 -0.04 7.59 7.39 1gn3A1 TRP 162 HZ2 0.36 -0.06 -0.21 -0.04 7.44 7.48 1gn3A1 TRP 162 HZ3 0.24 0.02 0.01 -0.04 7.13 7.36 1gn3A1 TRP 162 HH2 0.46 0.02 -0.01 -0.04 7.19 7.61 1gn3A1 GLU 163 H -0.23 0.18 0.17 -0.55 8.60 8.17 1gn3A1 GLU 163 HA -0.80 0.16 0.34 -0.75 4.29 3.24 1gn3A1 GLU 163 HB2 -0.23 -0.03 0.15 -0.04 2.09 1.95 1gn3A1 GLU 163 HB3 -0.39 -0.01 0.06 -0.04 1.99 1.62 1gn3A1 GLU 163 HG2 -0.10 0.06 0.05 -0.04 2.34 2.30 1gn3A1 GLU 163 HG3 -0.14 0.07 0.09 -0.04 2.34 2.31 1gn3A1 HIS 164 H -0.28 0.11 -0.26 -0.55 8.41 7.43 1gn3A1 HIS 164 HA -0.24 0.01 0.28 -0.75 4.63 3.93 1gn3A1 HIS 164 HB2 -0.51 0.02 0.10 -0.04 3.26 2.83 1gn3A1 HIS 164 HB3 -0.10 -0.01 0.06 -0.04 3.20 3.11 1gn3A1 HIS 164 HD2 -0.74 0.08 -1.31 -0.04 6.97 4.95 1gn3A1 HIS 164 HE1 -0.79 0.03 -0.04 -0.04 7.75 6.91 1gn3A1 ALA 165 H -0.48 0.69 -0.81 -0.55 8.40 7.25 1gn3A1 ALA 165 HA -0.36 0.13 0.73 -0.75 4.34 4.08 1gn3A1 ALA 165 HB3 -0.35 0.00 -0.04 -0.04 1.41 0.99 1gn3A1 PHE 166 H -0.63 0.28 0.05 -0.55 8.34 7.48 1gn3A1 PHE 166 HA -0.21 0.07 0.76 -0.75 4.62 4.49 1gn3A1 PHE 166 HB2 -0.55 -0.07 0.06 -0.04 3.15 2.55 1gn3A1 PHE 166 HB3 -1.73 0.18 -0.46 -0.04 3.06 1.01 1gn3A1 PHE 166 HD2 -0.24 -0.05 -0.41 -0.04 7.28 6.54 1gn3A1 PHE 166 HE2 -0.04 0.24 -0.24 -0.04 7.38 7.30 1gn3A1 PHE 166 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 1gn3A1 TYR 167 H -0.42 0.33 0.22 -0.55 8.29 7.87 1gn3A1 TYR 167 HA -0.09 0.21 0.32 -0.75 4.56 4.24 1gn3A1 TYR 167 HB2 -0.45 0.16 0.10 -0.04 3.06 2.83 1gn3A1 TYR 167 HB3 -0.17 -0.02 -0.08 -0.04 2.98 2.67 1gn3A1 TYR 167 HD2 -0.20 0.04 -0.10 -0.04 7.15 6.84 1gn3A1 TYR 167 HE2 0.00 0.03 -0.10 -0.04 6.85 6.75 1gn3A1 LEU 168 H 0.02 0.07 -0.26 -0.55 8.37 7.66 1gn3A1 LEU 168 HA 0.07 0.12 0.36 -0.75 4.35 4.15 1gn3A1 LEU 168 HB2 0.04 -0.06 0.02 -0.04 1.64 1.61 1gn3A1 LEU 168 HB3 0.04 0.02 -0.12 -0.04 1.64 1.54 1gn3A1 LEU 168 HG 0.07 0.04 -0.01 -0.04 1.64 1.69 1gn3A1 LEU 168 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.88 1gn3A1 LEU 168 HD23 0.04 0.01 -0.03 -0.04 0.89 0.87 1gn3A1 GLN 169 H 0.06 0.02 -0.30 -0.55 8.47 7.71 1gn3A1 GLN 169 HA -0.07 0.17 0.74 -0.75 4.36 4.45 1gn3A1 GLN 169 HB2 0.02 -0.14 0.06 -0.04 2.15 2.05 1gn3A1 GLN 169 HB3 0.15 0.01 0.16 -0.04 2.02 2.30 1gn3A1 GLN 169 HG2 -1.01 0.07 -0.24 -0.04 2.40 1.18 1gn3A1 GLN 169 HG3 -0.25 -0.00 -0.02 -0.04 2.39 2.08 1gn3A1 GLN 169 HE21 0.16 0.38 -0.14 -0.04 6.97 7.32 1gn3A1 GLN 169 HE22 -0.19 -0.07 -0.05 -0.04 7.69 7.34 1gn3A1 TYR 170 H 0.33 0.50 0.19 -0.55 8.29 8.77 1gn3A1 TYR 170 HA 0.04 0.12 0.60 -0.75 4.56 4.56 1gn3A1 TYR 170 HB2 0.19 0.06 -0.03 -0.04 3.06 3.24 1gn3A1 TYR 170 HB3 0.06 0.06 0.06 -0.04 2.98 3.12 1gn3A1 TYR 170 HD2 0.11 -0.04 0.06 -0.04 7.15 7.23 1gn3A1 TYR 170 HE2 0.21 0.02 -0.01 -0.04 6.85 7.03 1gn3A1 LYS 171 H -0.10 0.17 -0.35 -0.55 8.42 7.59 1gn3A1 LYS 171 HA -1.05 0.19 0.37 -0.75 4.32 3.07 1gn3A1 LYS 171 HB2 -0.11 0.12 -0.53 -0.04 1.87 1.31 1gn3A1 LYS 171 HB3 -0.20 -0.50 0.30 -0.04 1.79 1.36 1gn3A1 LYS 171 HG2 -0.14 -0.07 0.04 -0.04 1.46 1.25 1gn3A1 LYS 171 HG3 -0.31 0.17 0.06 -0.04 1.46 1.34 1gn3A1 LYS 171 HD2 -0.09 0.08 -0.23 -0.04 1.69 1.42 1gn3A1 LYS 171 HD3 -0.06 -0.06 -0.04 -0.04 1.68 1.48 1gn3A1 LYS 171 HE2 -0.02 -0.09 0.01 -0.04 2.99 2.84 1gn3A1 LYS 171 HE3 -0.06 0.15 0.00 -0.04 2.99 3.04 1gn3A1 ASN 172 H -0.16 0.14 0.18 -0.55 8.53 8.14 1gn3A1 ASN 172 HA 0.18 0.11 0.48 -0.75 4.76 4.79 1gn3A1 ASN 172 HB2 0.11 0.01 0.17 -0.04 2.88 3.13 1gn3A1 ASN 172 HB3 0.10 -0.02 0.12 -0.04 2.79 2.95 1gn3A1 ASN 172 HD21 0.03 0.00 -0.05 -0.04 7.03 6.97 1gn3A1 ASN 172 HD22 0.05 -0.00 -0.01 -0.04 7.74 7.73 1gn3A1 VAL 173 H 0.06 0.64 -0.33 -0.55 8.24 8.05 1gn3A1 VAL 173 HA 0.04 0.16 0.80 -0.75 4.13 4.38 1gn3A1 VAL 173 HB 0.13 0.01 0.25 -0.04 2.12 2.47 1gn3A1 VAL 173 HG13 0.05 -0.06 0.01 -0.04 0.97 0.93 1gn3A1 VAL 173 HG23 0.06 0.10 0.09 -0.04 0.95 1.16 1gn3A1 LYS 174 H -0.05 0.42 -0.01 -0.55 8.42 8.23 1gn3A1 LYS 174 HA -0.82 0.05 0.28 -0.75 4.32 3.07 1gn3A1 LYS 174 HB2 -0.43 0.04 -0.01 -0.04 1.87 1.42 1gn3A1 LYS 174 HB3 -0.68 0.04 0.03 -0.04 1.79 1.14 1gn3A1 LYS 174 HG2 -0.08 -0.09 0.22 -0.04 1.46 1.47 1gn3A1 LYS 174 HG3 -0.14 0.03 0.04 -0.04 1.46 1.35 1gn3A1 LYS 174 HD2 -0.04 0.06 0.04 -0.04 1.69 1.70 1gn3A1 LYS 174 HD3 0.06 -0.02 0.07 -0.04 1.68 1.75 1gn3A1 LYS 174 HE2 -0.01 -0.08 0.09 -0.04 2.99 2.95 1gn3A1 LYS 174 HE3 -0.06 -0.01 0.12 -0.04 2.99 3.00 1gn3A1 VAL 175 H -0.06 0.13 -0.20 -0.55 8.24 7.56 1gn3A1 VAL 175 HA -0.01 0.09 0.17 -0.75 4.13 3.62 1gn3A1 VAL 175 HB 0.15 0.04 0.04 -0.04 2.12 2.31 1gn3A1 VAL 175 HG13 0.02 0.02 0.04 -0.04 0.97 1.01 1gn3A1 VAL 175 HG23 0.05 -0.00 -0.06 -0.04 0.95 0.91 1gn3A1 ASP 176 H 0.03 0.22 -0.38 -0.55 8.40 7.73 1gn3A1 ASP 176 HA 0.09 0.05 0.39 -0.75 4.63 4.41 1gn3A1 ASP 176 HB2 0.29 0.14 0.14 -0.04 2.71 3.23 1gn3A1 ASP 176 HB3 0.35 0.00 0.06 -0.04 2.70 3.07 1gn3A1 PHE 177 H -0.20 0.38 -0.11 -0.55 8.34 7.86 1gn3A1 PHE 177 HA -1.10 0.06 0.51 -0.75 4.62 3.34 1gn3A1 PHE 177 HB2 -1.04 -0.08 0.11 -0.04 3.15 2.10 1gn3A1 PHE 177 HB3 -0.73 0.15 0.19 -0.04 3.06 2.63 1gn3A1 PHE 177 HD2 -0.46 0.01 0.00 -0.04 7.28 6.80 1gn3A1 PHE 177 HE2 0.04 0.10 -0.03 -0.04 7.38 7.45 1gn3A1 PHE 177 HZ 0.18 -0.02 -0.02 -0.04 7.32 7.42 1gn3A1 ALA 178 H -0.24 0.58 -0.13 -0.55 8.40 8.07 1gn3A1 ALA 178 HA -0.63 0.04 0.35 -0.75 4.34 3.35 1gn3A1 ALA 178 HB3 -0.14 0.01 -0.00 -0.04 1.41 1.24 1gn3A1 LYS 179 H -0.07 0.20 -0.95 -0.55 8.42 7.04 1gn3A1 LYS 179 HA 0.33 0.13 0.82 -0.75 4.32 4.84 1gn3A1 LYS 179 HB2 0.09 0.14 0.23 -0.04 1.87 2.28 1gn3A1 LYS 179 HB3 0.13 -0.06 0.06 -0.04 1.79 1.88 1gn3A1 LYS 179 HG2 0.04 -0.05 -0.01 -0.04 1.46 1.40 1gn3A1 LYS 179 HG3 0.13 0.13 -0.08 -0.04 1.46 1.60 1gn3A1 LYS 179 HD2 0.05 -0.03 -0.11 -0.04 1.69 1.55 1gn3A1 LYS 179 HD3 0.07 -0.02 -0.02 -0.04 1.68 1.67 1gn3A1 LYS 179 HE2 0.00 -0.00 -0.02 -0.04 2.99 2.93 1gn3A1 LYS 179 HE3 -0.05 -0.02 -0.04 -0.04 2.99 2.85 1gn3A1 ALA 180 H -0.00 0.49 0.15 -0.55 8.40 8.49 1gn3A1 ALA 180 HA 0.08 -0.03 0.27 -0.75 4.34 3.91 1gn3A1 ALA 180 HB3 0.17 0.05 0.20 -0.04 1.41 1.79 1gn3A1 PHE 181 H -0.19 0.34 -0.59 -0.55 8.34 7.35 1gn3A1 PHE 181 HA -0.30 0.00 0.26 -0.75 4.62 3.83 1gn3A1 PHE 181 HB2 -0.74 0.04 0.04 -0.04 3.15 2.44 1gn3A1 PHE 181 HB3 -0.75 0.17 -0.11 -0.04 3.06 2.34 1gn3A1 PHE 181 HD2 -1.14 0.03 -0.03 -0.04 7.28 6.10 1gn3A1 PHE 181 HE2 -0.91 -0.00 -0.08 -0.04 7.38 6.34 1gn3A1 PHE 181 HZ -0.37 0.01 -0.09 -0.04 7.32 6.82 1gn3A1 TRP 182 H -0.48 0.47 -0.15 -0.55 7.97 7.26 1gn3A1 TRP 182 HA -0.59 -0.02 0.36 -0.75 4.62 3.61 1gn3A1 TRP 182 HB2 -0.06 0.09 0.03 -0.04 3.23 3.25 1gn3A1 TRP 182 HB3 0.03 -0.04 0.04 -0.04 3.23 3.21 1gn3A1 TRP 182 HD1 0.03 0.06 0.19 -0.04 7.22 7.46 1gn3A1 TRP 182 HE1 0.16 0.01 0.04 -0.04 10.20 10.37 1gn3A1 TRP 182 HE3 0.07 0.01 0.07 -0.04 7.59 7.70 1gn3A1 TRP 182 HZ2 0.13 0.04 -0.04 -0.04 7.44 7.52 1gn3A1 TRP 182 HZ3 0.27 -0.04 -0.04 -0.04 7.13 7.28 1gn3A1 TRP 182 HH2 -0.48 -0.02 -0.07 -0.04 7.19 6.57 1gn3A1 ASN 183 H -0.17 0.55 -0.28 -0.55 8.53 8.09 1gn3A1 ASN 183 HA -0.07 -0.01 0.64 -0.75 4.76 4.58 1gn3A1 ASN 183 HB2 -0.89 0.19 0.17 -0.04 2.88 2.32 1gn3A1 ASN 183 HB3 -0.60 -0.02 0.16 -0.04 2.79 2.29 1gn3A1 ASN 183 HD21 0.07 -0.07 -0.05 -0.04 7.03 6.94 1gn3A1 ASN 183 HD22 0.01 0.12 -0.04 -0.04 7.74 7.79 1gn3A1 VAL 184 H -0.37 0.54 -0.22 -0.55 8.24 7.63 1gn3A1 VAL 184 HA -0.16 0.40 1.14 -0.75 4.13 4.75 1gn3A1 VAL 184 HB -0.23 -0.22 0.16 -0.04 2.12 1.79 1gn3A1 VAL 184 HG13 -0.08 -0.01 -0.14 -0.04 0.97 0.71 1gn3A1 VAL 184 HG23 -0.19 0.00 -0.05 -0.04 0.95 0.66 1gn3A1 VAL 185 H -0.35 0.23 -0.12 -0.55 8.24 7.45 1gn3A1 VAL 185 HA -0.48 0.16 0.50 -0.75 4.13 3.55 1gn3A1 VAL 185 HB -0.33 0.06 0.15 -0.04 2.12 1.96 1gn3A1 VAL 185 HG13 -1.31 -0.05 -0.18 -0.04 0.97 -0.61 1gn3A1 VAL 185 HG23 -1.13 0.04 -0.01 -0.04 0.95 -0.19 1gn3A1 ASN 186 H -0.30 0.84 0.38 -0.55 8.53 8.90 1gn3A1 ASN 186 HA -0.08 0.04 0.50 -0.75 4.76 4.47 1gn3A1 ASN 186 HB2 -0.06 0.28 -0.35 -0.04 2.88 2.71 1gn3A1 ASN 186 HB3 -0.07 -0.05 0.35 -0.04 2.79 2.98 1gn3A1 ASN 186 HD21 0.08 -0.13 0.05 -0.04 7.03 6.99 1gn3A1 ASN 186 HD22 0.09 0.42 0.06 -0.04 7.74 8.27 1gn3A1 TRP 187 H -0.03 0.50 0.03 -0.55 7.97 7.92 1gn3A1 TRP 187 HA 0.02 0.02 0.22 -0.75 4.62 4.13 1gn3A1 TRP 187 HB2 -0.03 0.14 0.01 -0.04 3.23 3.31 1gn3A1 TRP 187 HB3 -0.03 -0.14 -0.05 -0.04 3.23 2.97 1gn3A1 TRP 187 HD1 -0.03 0.35 -0.07 -0.04 7.22 7.43 1gn3A1 TRP 187 HE1 0.14 0.18 -0.12 -0.04 10.20 10.36 1gn3A1 TRP 187 HE3 0.01 -0.12 0.00 -0.04 7.59 7.44 1gn3A1 TRP 187 HZ2 0.62 0.05 -0.01 -0.04 7.44 8.05 1gn3A1 TRP 187 HZ3 -0.02 -0.02 -0.09 -0.04 7.13 6.96 1gn3A1 TRP 187 HH2 0.21 0.00 -0.06 -0.04 7.19 7.31 1gn3A1 ALA 188 H 0.14 0.14 -0.52 -0.55 8.40 7.61 1gn3A1 ALA 188 HA 0.11 0.03 0.45 -0.75 4.34 4.17 1gn3A1 ALA 188 HB3 0.07 0.03 0.03 -0.04 1.41 1.50 1gn3A1 ASP 189 H 0.05 0.32 0.03 -0.55 8.40 8.25 1gn3A1 ASP 189 HA 0.06 -0.00 0.41 -0.75 4.63 4.34 1gn3A1 ASP 189 HB2 0.05 0.03 0.21 -0.04 2.71 2.95 1gn3A1 ASP 189 HB3 -0.00 0.14 0.21 -0.04 2.70 3.01 1gn3A1 VAL 190 H 0.03 0.33 -0.30 -0.55 8.24 7.75 1gn3A1 VAL 190 HA 0.07 0.16 0.38 -0.75 4.13 3.99 1gn3A1 VAL 190 HB 0.14 -0.01 0.04 -0.04 2.12 2.25 1gn3A1 VAL 190 HG13 0.23 -0.02 -0.21 -0.04 0.97 0.92 1gn3A1 VAL 190 HG23 -0.15 0.07 -0.09 -0.04 0.95 0.74 1gn3A1 GLN 191 H 0.19 0.76 0.00 -0.55 8.47 8.87 1gn3A1 GLN 191 HA 0.15 -0.07 0.34 -0.75 4.36 4.03 1gn3A1 GLN 191 HB2 0.13 0.21 0.27 -0.04 2.15 2.72 1gn3A1 GLN 191 HB3 0.09 -0.01 -0.03 -0.04 2.02 2.03 1gn3A1 GLN 191 HG2 0.04 -0.09 0.12 -0.04 2.40 2.42 1gn3A1 GLN 191 HG3 0.05 -0.10 0.13 -0.04 2.39 2.43 1gn3A1 GLN 191 HE21 0.06 -0.01 -0.03 -0.04 6.97 6.95 1gn3A1 GLN 191 HE22 0.06 0.03 0.03 -0.04 7.69 7.77 1gn3A1 SER 192 H 0.09 0.54 -0.22 -0.55 8.46 8.33 1gn3A1 SER 192 HA 0.05 0.00 0.58 -0.75 4.49 4.37 1gn3A1 SER 192 HB2 0.05 0.08 0.13 -0.04 3.95 4.17 1gn3A1 SER 192 HB3 0.05 0.12 0.16 -0.04 3.93 4.22 1gn3A1 ARG 193 H 0.07 0.67 0.04 -0.55 8.46 8.69 1gn3A1 ARG 193 HA 0.03 -0.03 0.39 -0.75 4.34 3.98 1gn3A1 ARG 193 HB2 0.09 0.20 0.31 -0.04 1.90 2.46 1gn3A1 ARG 193 HB3 0.09 -0.02 0.07 -0.04 1.80 1.90 1gn3A1 ARG 193 HG2 0.04 -0.03 0.10 -0.04 1.67 1.74 1gn3A1 ARG 193 HG3 0.05 -0.07 0.10 -0.04 1.67 1.71 1gn3A1 ARG 193 HD2 0.06 0.11 0.08 -0.04 3.22 3.43 1gn3A1 ARG 193 HD3 0.05 0.04 0.01 -0.04 3.22 3.28 1gn3A1 TYR 194 H 0.18 0.43 -0.30 -0.55 8.29 8.06 1gn3A1 TYR 194 HA -0.07 0.05 0.30 -0.75 4.56 4.09 1gn3A1 TYR 194 HB2 0.05 0.01 -0.04 -0.04 3.06 3.04 1gn3A1 TYR 194 HB3 0.01 0.00 0.04 -0.04 2.98 3.00 1gn3A1 TYR 194 HD2 -0.01 0.02 -0.18 -0.04 7.15 6.94 1gn3A1 TYR 194 HE2 0.01 -0.01 -0.16 -0.04 6.85 6.65 1gn3A1 ALA 195 H 0.07 0.47 -0.13 -0.55 8.40 8.27 1gn3A1 ALA 195 HA -0.20 -0.02 0.44 -0.75 4.34 3.81 1gn3A1 ALA 195 HB3 -0.00 0.01 0.18 -0.04 1.41 1.55 1gn3A1 ALA 196 H -0.07 0.61 -0.08 -0.55 8.40 8.32 1gn3A1 ALA 196 HA -0.09 -0.01 0.34 -0.75 4.34 3.83 1gn3A1 ALA 196 HB3 -0.04 0.03 0.06 -0.04 1.41 1.42 1gn3A1 ALA 197 H -0.21 0.51 -0.18 -0.55 8.40 7.98 1gn3A1 ALA 197 HA -0.15 0.01 0.40 -0.75 4.34 3.84 1gn3A1 ALA 197 HB3 -0.31 0.00 0.04 -0.04 1.41 1.11 1gn3A1 THR 198 H -0.62 0.50 -0.38 -0.55 8.28 7.23 1gn3A1 THR 198 HA -0.73 0.10 0.72 -0.75 4.39 3.72 1gn3A1 THR 198 HB -0.51 -0.08 0.11 -0.04 4.32 3.80 1gn3A1 THR 198 HG23 -1.72 0.03 -0.04 -0.04 1.22 -0.56 1gn3A1 SER 199 H -0.24 0.34 -0.59 -0.55 8.46 7.42 1gn3A1 SER 199 HA -0.11 0.11 0.54 -0.75 4.49 4.28 1gn3A1 SER 199 HB2 -0.12 0.13 0.07 -0.04 3.95 3.99 1gn3A1 SER 199 HB3 -0.07 -0.04 0.08 -0.04 3.93 3.86