============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. HIS 22 0.900 126.240 73.036 10.604 -99.200 -91.000 PHE 24 1.000 120.411 72.068 13.819 -99.200 -91.000 HIS 33 0.900 92.486 69.253 9.669 -99.200 -91.000 PHE 35 1.000 89.427 67.021 19.071 -99.200 -91.000 PHE 53 1.000 122.090 67.978 10.947 -99.200 -91.000 TYR 55 0.840 115.001 69.376 7.755 -99.200 -91.000 PHE 62 1.000 111.800 70.446 12.800 -99.200 -91.000 PHE 66 1.000 98.375 69.234 16.110 -99.200 -91.000 TYR 69 0.840 95.637 59.263 22.607 -99.200 -91.000 HIS 72 0.900 89.295 52.227 23.223 -99.200 -91.000 TYR 76 0.840 100.152 63.083 30.351 -99.200 -91.000 PHE 77 1.000 100.316 62.844 24.712 -99.200 -91.000 PHE 81 1.000 97.814 71.900 25.422 -99.200 -91.000 PHE 85 1.000 102.330 67.884 25.424 -99.200 -91.000 TRP 87 1.040 107.758 66.469 23.038 -99.200 -91.000 TRP6 87 1.020 109.810 66.113 21.916 -99.200 -91.000 PHE 93 1.000 119.658 58.239 15.007 -99.200 -91.000 PHE 112 1.000 98.160 72.913 20.414 -99.200 -91.000 PHE 113 1.000 102.932 80.833 20.119 -99.200 -91.000 PHE 118 1.000 117.830 66.400 16.926 -99.200 -91.000 PHE 123 1.000 123.999 61.089 14.503 -99.200 -91.000 TRP 137 1.040 112.455 59.545 10.876 -99.200 -91.000 TRP6 137 1.020 113.926 58.318 12.258 -99.200 -91.000 TYR 145 0.840 106.614 51.817 29.016 -99.200 -91.000 HIS 166 0.900 114.364 49.632 5.987 -99.200 -91.000 TYR 167 0.840 121.382 55.079 11.044 -99.200 -91.000 PHE 171 1.000 112.517 58.392 17.648 -99.200 -91.000 TYR 175 0.840 105.110 61.620 25.067 -99.200 -91.000 TYR 187 0.840 102.229 48.547 26.796 -99.200 -91.000 HIS 188 0.900 98.073 54.887 25.084 -99.200 -91.000 PHE 189 1.000 99.914 48.606 21.624 -99.200 -91.000 HIS 192 0.900 103.679 58.555 16.272 -99.200 -91.000 HIS 199 0.900 113.841 67.586 -0.423 -99.200 -91.000 TYR 203 0.840 116.540 67.491 2.406 -99.200 -91.000 TYR 209 0.840 100.069 64.469 6.499 -99.200 -91.000 HIS 211 0.900 96.723 59.421 9.382 -99.200 -91.000 HIS 215 0.900 96.956 50.621 17.692 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gw3A1 PRO 0 HA -0.01 -0.12 0.21 -0.51 4.44 4.01 2gw3A1 PRO 0 HB2 -0.03 -0.09 0.02 -0.04 2.28 2.14 2gw3A1 PRO 0 HB3 -0.01 0.02 0.04 -0.04 2.02 2.04 2gw3A1 PRO 0 HG2 -0.09 0.14 -0.00 -0.04 2.03 2.04 2gw3A1 PRO 0 HG3 -0.04 0.00 0.00 -0.04 2.03 1.95 2gw3A1 PRO 0 HD2 -0.08 -0.15 0.02 -0.04 3.68 3.42 2gw3A1 PRO 0 HD3 -0.06 0.14 -0.23 -0.04 3.65 3.46 2gw3A1 MET 1 H 0.01 0.17 0.05 -0.55 8.47 8.15 2gw3A1 MET 1 HA 0.01 0.11 0.79 -0.75 4.52 4.68 2gw3A1 MET 1 HB2 0.01 -0.03 0.18 -0.04 2.15 2.26 2gw3A1 MET 1 HB3 0.01 0.04 0.04 -0.04 2.03 2.08 2gw3A1 MET 1 HG2 0.00 0.03 -0.01 -0.04 2.63 2.62 2gw3A1 MET 1 HG3 0.00 -0.02 -0.18 -0.04 2.56 2.32 2gw3A1 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2gw3A1 SER 2 H 0.04 0.16 0.01 -0.55 8.46 8.13 2gw3A1 SER 2 HA 0.08 0.04 0.31 -0.75 4.49 4.17 2gw3A1 SER 2 HB2 0.08 0.07 -0.06 -0.04 3.95 3.99 2gw3A1 SER 2 HB3 0.14 -0.01 0.07 -0.04 3.93 4.09 2gw3A1 LEU 3 H 0.09 0.13 0.14 -0.55 8.37 8.19 2gw3A1 LEU 3 HA 0.06 0.21 0.80 -0.75 4.35 4.67 2gw3A1 LEU 3 HB2 0.05 -0.03 0.06 -0.04 1.64 1.68 2gw3A1 LEU 3 HB3 0.04 -0.04 0.15 -0.04 1.64 1.75 2gw3A1 LEU 3 HG 0.04 0.15 -0.05 -0.04 1.64 1.75 2gw3A1 LEU 3 HD13 0.03 -0.02 0.02 -0.04 0.93 0.91 2gw3A1 LEU 3 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 2gw3A1 ILE 4 H 0.11 0.01 -0.16 -0.55 8.25 7.67 2gw3A1 ILE 4 HA -0.00 0.01 0.42 -0.75 4.18 3.85 2gw3A1 ILE 4 HB 0.05 -0.01 0.02 -0.04 1.89 1.91 2gw3A1 ILE 4 HG12 -0.12 0.01 -0.03 -0.04 1.49 1.32 2gw3A1 ILE 4 HG13 0.04 -0.07 0.03 -0.04 1.21 1.17 2gw3A1 ILE 4 HG23 -0.08 0.03 -0.15 -0.04 0.93 0.70 2gw3A1 ILE 4 HD13 -0.08 -0.00 -0.04 -0.04 0.88 0.71 2gw3A1 LYS 5 H 0.04 0.07 0.16 -0.55 8.42 8.14 2gw3A1 LYS 5 HA 0.15 0.20 0.68 -0.75 4.32 4.61 2gw3A1 LYS 5 HB2 0.05 0.13 0.13 -0.04 1.87 2.14 2gw3A1 LYS 5 HB3 0.06 -0.07 0.18 -0.04 1.79 1.92 2gw3A1 LYS 5 HG2 0.04 0.03 0.03 -0.04 1.46 1.52 2gw3A1 LYS 5 HG3 0.02 0.05 0.09 -0.04 1.46 1.58 2gw3A1 LYS 5 HD2 0.01 0.03 0.11 -0.04 1.69 1.79 2gw3A1 LYS 5 HD3 0.02 -0.04 0.08 -0.04 1.68 1.70 2gw3A1 LYS 5 HE2 0.01 0.00 0.03 -0.04 2.99 2.99 2gw3A1 LYS 5 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 2gw3A1 PRO 6 HA 0.40 -0.03 0.45 -0.51 4.44 4.76 2gw3A1 PRO 6 HB2 0.02 0.02 0.03 -0.04 2.28 2.31 2gw3A1 PRO 6 HB3 0.08 -0.00 0.11 -0.04 2.02 2.17 2gw3A1 PRO 6 HG2 -0.00 0.03 0.09 -0.04 2.03 2.10 2gw3A1 PRO 6 HG3 -0.01 0.06 0.07 -0.04 2.03 2.11 2gw3A1 PRO 6 HD2 0.05 0.09 0.23 -0.04 3.68 4.00 2gw3A1 PRO 6 HD3 0.08 0.20 0.23 -0.04 3.65 4.12 2gw3A1 GLU 7 H 0.09 0.13 -0.23 -0.55 8.60 8.04 2gw3A1 GLU 7 HA 0.22 0.33 1.03 -0.75 4.29 5.11 2gw3A1 GLU 7 HB2 0.05 -0.06 0.12 -0.04 2.09 2.16 2gw3A1 GLU 7 HB3 0.11 0.02 0.05 -0.04 1.99 2.13 2gw3A1 GLU 7 HG2 -0.09 0.08 -0.04 -0.04 2.34 2.25 2gw3A1 GLU 7 HG3 -0.04 -0.11 -0.28 -0.04 2.34 1.87 2gw3A1 MET 8 H 0.26 0.59 0.38 -0.55 8.47 9.15 2gw3A1 MET 8 HA 0.05 0.19 1.00 -0.75 4.52 5.00 2gw3A1 MET 8 HB2 0.44 -0.05 -0.01 -0.04 2.15 2.49 2gw3A1 MET 8 HB3 0.03 0.09 0.13 -0.04 2.03 2.24 2gw3A1 MET 8 HG2 0.11 0.05 -0.47 -0.04 2.63 2.28 2gw3A1 MET 8 HG3 0.10 -0.04 -0.09 -0.04 2.56 2.49 2gw3A1 MET 8 HE3 -0.57 0.02 -0.08 -0.04 2.10 1.43 2gw3A1 LYS 9 H -0.01 0.71 0.49 -0.55 8.42 9.06 2gw3A1 LYS 9 HA 0.05 0.20 1.16 -0.75 4.32 4.97 2gw3A1 LYS 9 HB2 -0.04 -0.05 0.08 -0.04 1.87 1.82 2gw3A1 LYS 9 HB3 -0.03 0.04 0.19 -0.04 1.79 1.95 2gw3A1 LYS 9 HG2 0.02 0.05 0.02 -0.04 1.46 1.51 2gw3A1 LYS 9 HG3 0.02 -0.04 -0.10 -0.04 1.46 1.30 2gw3A1 LYS 9 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 2gw3A1 LYS 9 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 2gw3A1 LYS 9 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 2gw3A1 LYS 9 HE3 -0.02 -0.00 -0.08 -0.04 2.99 2.84 2gw3A1 ILE 10 H -0.02 0.64 0.31 -0.55 8.25 8.63 2gw3A1 ILE 10 HA 0.03 0.25 1.03 -0.75 4.18 4.74 2gw3A1 ILE 10 HB -0.02 -0.17 -0.12 -0.04 1.89 1.55 2gw3A1 ILE 10 HG12 0.33 0.08 -0.30 -0.04 1.49 1.56 2gw3A1 ILE 10 HG13 0.10 -0.15 -0.82 -0.04 1.21 0.30 2gw3A1 ILE 10 HG23 0.07 0.02 -0.22 -0.04 0.93 0.77 2gw3A1 ILE 10 HD13 -0.43 0.02 -0.27 -0.04 0.88 0.16 2gw3A1 LYS 11 H -0.19 0.85 0.41 -0.55 8.42 8.93 2gw3A1 LYS 11 HA -0.07 0.23 1.04 -0.75 4.32 4.77 2gw3A1 LYS 11 HB2 -0.87 -0.00 0.13 -0.04 1.87 1.08 2gw3A1 LYS 11 HB3 -0.07 -0.01 0.07 -0.04 1.79 1.75 2gw3A1 LYS 11 HG2 -0.28 -0.05 -0.20 -0.04 1.46 0.89 2gw3A1 LYS 11 HG3 -0.19 -0.04 -0.01 -0.04 1.46 1.18 2gw3A1 LYS 11 HD2 0.00 0.01 0.16 -0.04 1.69 1.82 2gw3A1 LYS 11 HD3 -0.05 0.11 0.31 -0.04 1.68 2.01 2gw3A1 LYS 11 HE2 0.04 -0.03 0.03 -0.04 2.99 2.98 2gw3A1 LYS 11 HE3 0.01 -0.01 0.06 -0.04 2.99 3.01 2gw3A1 LEU 12 H 0.03 0.59 0.41 -0.55 8.37 8.85 2gw3A1 LEU 12 HA 0.10 0.20 1.09 -0.75 4.35 4.99 2gw3A1 LEU 12 HB2 0.11 0.07 -0.30 -0.04 1.64 1.47 2gw3A1 LEU 12 HB3 0.08 -0.12 -0.01 -0.04 1.64 1.55 2gw3A1 LEU 12 HG 0.17 0.06 -0.06 -0.04 1.64 1.78 2gw3A1 LEU 12 HD13 0.30 0.02 -0.16 -0.04 0.93 1.05 2gw3A1 LEU 12 HD23 0.29 -0.03 -0.43 -0.04 0.89 0.68 2gw3A1 LEU 13 H 0.11 0.68 0.40 -0.55 8.37 9.01 2gw3A1 LEU 13 HA 0.10 0.20 1.06 -0.75 4.35 4.96 2gw3A1 LEU 13 HB2 0.09 -0.01 0.03 -0.04 1.64 1.70 2gw3A1 LEU 13 HB3 0.08 -0.01 0.24 -0.04 1.64 1.90 2gw3A1 LEU 13 HG 0.05 0.01 -0.21 -0.04 1.64 1.45 2gw3A1 LEU 13 HD13 0.07 0.03 0.04 -0.04 0.93 1.03 2gw3A1 LEU 13 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2gw3A1 MET 14 H 0.16 0.75 0.37 -0.55 8.47 9.21 2gw3A1 MET 14 HA 0.09 0.36 1.11 -0.75 4.52 5.33 2gw3A1 MET 14 HB2 0.29 0.02 -0.12 -0.04 2.15 2.31 2gw3A1 MET 14 HB3 0.38 -0.05 0.08 -0.04 2.03 2.39 2gw3A1 MET 14 HG2 0.11 -0.04 -0.64 -0.04 2.63 2.02 2gw3A1 MET 14 HG3 0.11 0.03 -0.31 -0.04 2.56 2.35 2gw3A1 MET 14 HE3 -0.41 0.03 -0.23 -0.04 2.10 1.44 2gw3A1 GLU 15 H -0.00 0.68 0.39 -0.55 8.60 9.11 2gw3A1 GLU 15 HA -0.10 0.19 1.07 -0.75 4.29 4.70 2gw3A1 GLU 15 HB2 -0.05 -0.01 0.23 -0.04 2.09 2.22 2gw3A1 GLU 15 HB3 -0.08 0.01 0.13 -0.04 1.99 2.01 2gw3A1 GLU 15 HG2 -0.01 0.02 -0.07 -0.04 2.34 2.24 2gw3A1 GLU 15 HG3 -0.00 0.03 -0.07 -0.04 2.34 2.25 2gw3A1 GLY 16 H -0.59 0.73 0.39 -0.55 8.43 8.41 2gw3A1 GLY 16 HA2 -0.21 0.22 1.06 -0.51 4.01 4.57 2gw3A1 GLY 16 HA3 -0.80 -0.03 0.33 -0.51 4.01 3.00 2gw3A1 ASN 17 H -0.00 0.56 0.33 -0.55 8.53 8.87 2gw3A1 ASN 17 HA 0.09 0.40 0.62 -0.75 4.76 5.12 2gw3A1 ASN 17 HB2 -0.05 0.06 -0.19 -0.04 2.88 2.67 2gw3A1 ASN 17 HB3 0.01 -0.06 0.12 -0.04 2.79 2.81 2gw3A1 ASN 17 HD21 0.02 0.05 -0.16 -0.04 7.03 6.90 2gw3A1 ASN 17 HD22 -0.01 0.02 -0.10 -0.04 7.74 7.60 2gw3A1 VAL 18 H 0.35 0.65 0.17 -0.55 8.24 8.86 2gw3A1 VAL 18 HA 0.11 0.15 1.08 -0.75 4.13 4.71 2gw3A1 VAL 18 HB -0.68 0.07 0.04 -0.04 2.12 1.51 2gw3A1 VAL 18 HG13 -0.43 -0.01 -0.21 -0.04 0.97 0.28 2gw3A1 VAL 18 HG23 -0.08 -0.01 -0.25 -0.04 0.95 0.58 2gw3A1 ASN 19 H 0.11 0.73 0.28 -0.55 8.53 9.11 2gw3A1 ASN 19 HA 0.09 -0.03 0.40 -0.75 4.76 4.47 2gw3A1 ASN 19 HB2 0.09 0.02 -0.34 -0.04 2.88 2.61 2gw3A1 ASN 19 HB3 0.10 0.08 0.24 -0.04 2.79 3.17 2gw3A1 ASN 19 HD21 0.14 0.36 0.05 -0.04 7.03 7.54 2gw3A1 ASN 19 HD22 0.09 0.05 0.01 -0.04 7.74 7.85 2gw3A1 GLY 20 H 0.09 0.07 -0.40 -0.55 8.43 7.64 2gw3A1 GLY 20 HA2 0.07 -0.02 0.24 -0.51 4.01 3.78 2gw3A1 GLY 20 HA3 0.08 0.16 0.57 -0.51 4.01 4.31 2gw3A1 HIS 21 H 0.25 0.61 -0.38 -0.55 8.41 8.35 2gw3A1 HIS 21 HA 0.14 0.11 0.74 -0.75 4.63 4.86 2gw3A1 HIS 21 HB2 0.18 0.04 0.06 -0.04 3.26 3.50 2gw3A1 HIS 21 HB3 0.33 -0.06 0.16 -0.04 3.20 3.59 2gw3A1 HIS 21 HD2 0.38 -0.15 -0.26 -0.04 6.97 6.89 2gw3A1 HIS 21 HE1 0.06 -0.02 -0.04 -0.04 7.75 7.71 2gw3A1 GLN 22 H -0.16 0.16 0.23 -0.55 8.47 8.15 2gw3A1 GLN 22 HA -0.01 0.26 0.83 -0.75 4.36 4.69 2gw3A1 GLN 22 HB2 -0.04 -0.01 0.10 -0.04 2.15 2.16 2gw3A1 GLN 22 HB3 -0.07 -0.04 0.14 -0.04 2.02 2.00 2gw3A1 GLN 22 HG2 -0.09 0.14 0.14 -0.04 2.40 2.55 2gw3A1 GLN 22 HG3 -0.05 -0.05 0.01 -0.04 2.39 2.26 2gw3A1 GLN 22 HE21 0.00 -0.12 -0.30 -0.04 6.97 6.51 2gw3A1 GLN 22 HE22 -0.06 0.00 -0.21 -0.04 7.69 7.38 2gw3A1 PHE 23 H -0.32 0.60 0.38 -0.55 8.34 8.45 2gw3A1 PHE 23 HA 0.05 0.08 0.35 -0.75 4.62 4.35 2gw3A1 PHE 23 HB2 0.14 0.05 0.10 -0.04 3.15 3.40 2gw3A1 PHE 23 HB3 0.23 0.13 -0.14 -0.04 3.06 3.23 2gw3A1 PHE 23 HD2 0.25 0.09 -0.40 -0.04 7.28 7.18 2gw3A1 PHE 23 HE2 0.08 -0.05 -0.24 -0.04 7.38 7.13 2gw3A1 PHE 23 HZ -0.02 -0.02 -0.22 -0.04 7.32 7.03 2gw3A1 VAL 24 H 0.24 0.50 0.35 -0.55 8.24 8.78 2gw3A1 VAL 24 HA 0.07 0.37 1.05 -0.75 4.13 4.86 2gw3A1 VAL 24 HB 0.08 -0.13 0.13 -0.04 2.12 2.16 2gw3A1 VAL 24 HG13 0.06 0.02 -0.05 -0.04 0.97 0.96 2gw3A1 VAL 24 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 2gw3A1 ILE 25 H 0.19 0.69 0.37 -0.55 8.25 8.95 2gw3A1 ILE 25 HA 0.16 0.19 1.10 -0.75 4.18 4.88 2gw3A1 ILE 25 HB 0.40 -0.03 0.00 -0.04 1.89 2.22 2gw3A1 ILE 25 HG12 0.24 0.02 -0.10 -0.04 1.49 1.60 2gw3A1 ILE 25 HG13 0.43 -0.09 -0.54 -0.04 1.21 0.97 2gw3A1 ILE 25 HG23 0.05 -0.00 -0.30 -0.04 0.93 0.64 2gw3A1 ILE 25 HD13 0.23 0.00 -0.18 -0.04 0.88 0.89 2gw3A1 GLU 26 H 0.07 0.66 0.41 -0.55 8.60 9.19 2gw3A1 GLU 26 HA 0.07 0.27 1.19 -0.75 4.29 5.06 2gw3A1 GLU 26 HB2 0.04 -0.02 0.20 -0.04 2.09 2.26 2gw3A1 GLU 26 HB3 0.04 0.06 0.12 -0.04 1.99 2.17 2gw3A1 GLU 26 HG2 0.06 0.05 0.06 -0.04 2.34 2.47 2gw3A1 GLU 26 HG3 0.06 -0.08 -0.07 -0.04 2.34 2.21 2gw3A1 GLY 27 H 0.03 0.73 0.41 -0.55 8.43 9.05 2gw3A1 GLY 27 HA2 -0.07 0.37 1.14 -0.51 4.01 4.95 2gw3A1 GLY 27 HA3 -0.06 -0.03 0.24 -0.51 4.01 3.65 2gw3A1 ASP 28 H -0.04 0.60 0.37 -0.55 8.40 8.78 2gw3A1 ASP 28 HA -0.03 0.25 1.05 -0.75 4.63 5.15 2gw3A1 ASP 28 HB2 -0.01 -0.01 0.04 -0.04 2.71 2.69 2gw3A1 ASP 28 HB3 -0.02 -0.05 0.25 -0.04 2.70 2.85 2gw3A1 GLY 29 H -0.03 0.74 0.41 -0.55 8.43 9.01 2gw3A1 GLY 29 HA2 -0.03 0.08 0.95 -0.51 4.01 4.50 2gw3A1 GLY 29 HA3 -0.05 0.11 0.56 -0.51 4.01 4.13 2gw3A1 LYS 30 H -0.08 0.70 0.50 -0.55 8.42 8.98 2gw3A1 LYS 30 HA 0.02 0.10 0.77 -0.75 4.32 4.46 2gw3A1 LYS 30 HB2 0.06 0.07 0.24 -0.04 1.87 2.20 2gw3A1 LYS 30 HB3 0.02 0.05 0.08 -0.04 1.79 1.90 2gw3A1 LYS 30 HG2 0.02 -0.01 -0.08 -0.04 1.46 1.34 2gw3A1 LYS 30 HG3 -0.01 -0.08 -0.05 -0.04 1.46 1.28 2gw3A1 LYS 30 HD2 -0.01 -0.04 -0.09 -0.04 1.69 1.51 2gw3A1 LYS 30 HD3 -0.05 0.00 -0.45 -0.04 1.68 1.15 2gw3A1 LYS 30 HE2 0.11 0.09 -0.02 -0.04 2.99 3.13 2gw3A1 LYS 30 HE3 0.07 -0.03 -0.05 -0.04 2.99 2.94 2gw3A1 GLY 31 H 0.16 0.60 0.44 -0.55 8.43 9.08 2gw3A1 GLY 31 HA2 -0.12 0.04 0.61 -0.51 4.01 4.03 2gw3A1 GLY 31 HA3 -0.23 0.07 0.47 -0.51 4.01 3.81 2gw3A1 HIS 32 H 0.21 0.80 0.28 -0.55 8.41 9.16 2gw3A1 HIS 32 HA 0.18 0.53 0.99 -0.75 4.63 5.58 2gw3A1 HIS 32 HB2 0.12 -0.09 0.26 -0.04 3.26 3.51 2gw3A1 HIS 32 HB3 0.14 -0.04 0.17 -0.04 3.20 3.43 2gw3A1 HIS 32 HD2 0.11 0.18 -0.39 -0.04 6.97 6.83 2gw3A1 HIS 32 HE1 0.06 -0.02 -0.04 -0.04 7.75 7.70 2gw3A1 PRO 33 HA -0.22 0.04 0.34 -0.51 4.44 4.09 2gw3A1 PRO 33 HB2 -0.74 0.02 -0.04 -0.04 2.28 1.49 2gw3A1 PRO 33 HB3 -0.59 0.08 -0.06 -0.04 2.02 1.41 2gw3A1 PRO 33 HG2 -0.09 0.11 -0.08 -0.04 2.03 1.93 2gw3A1 PRO 33 HG3 -0.48 -0.03 -0.16 -0.04 2.03 1.32 2gw3A1 PRO 33 HD2 0.14 0.20 0.04 -0.04 3.68 4.02 2gw3A1 PRO 33 HD3 0.33 0.23 -0.19 -0.04 3.65 3.98 2gw3A1 PHE 34 H 0.05 0.16 -0.16 -0.55 8.34 7.84 2gw3A1 PHE 34 HA 0.07 0.18 0.55 -0.75 4.62 4.66 2gw3A1 PHE 34 HB2 0.05 -0.02 0.04 -0.04 3.15 3.17 2gw3A1 PHE 34 HB3 0.05 0.01 0.11 -0.04 3.06 3.19 2gw3A1 PHE 34 HD2 0.04 -0.02 -0.03 -0.04 7.28 7.23 2gw3A1 PHE 34 HE2 0.01 0.04 -0.26 -0.04 7.38 7.13 2gw3A1 PHE 34 HZ 0.01 0.07 -0.11 -0.04 7.32 7.25 2gw3A1 GLU 35 H 0.20 0.26 -0.33 -0.55 8.60 8.19 2gw3A1 GLU 35 HA 0.16 0.15 0.77 -0.75 4.29 4.61 2gw3A1 GLU 35 HB2 0.20 0.02 0.05 -0.04 2.09 2.32 2gw3A1 GLU 35 HB3 0.13 -0.02 0.10 -0.04 1.99 2.16 2gw3A1 GLU 35 HG2 0.16 0.01 -0.08 -0.04 2.34 2.38 2gw3A1 GLU 35 HG3 0.23 -0.02 0.02 -0.04 2.34 2.53 2gw3A1 GLY 36 H 0.12 0.28 -0.31 -0.55 8.43 7.99 2gw3A1 GLY 36 HA2 0.12 -0.02 -0.21 -0.51 4.01 3.39 2gw3A1 GLY 36 HA3 0.13 0.17 0.46 -0.51 4.01 4.26 2gw3A1 LYS 37 H 0.14 0.26 -0.03 -0.55 8.42 8.24 2gw3A1 LYS 37 HA -0.17 0.49 1.15 -0.75 4.32 5.03 2gw3A1 LYS 37 HB2 -0.05 -0.11 0.03 -0.04 1.87 1.70 2gw3A1 LYS 37 HB3 -0.11 -0.00 0.02 -0.04 1.79 1.66 2gw3A1 LYS 37 HG2 -0.35 0.04 -0.04 -0.04 1.46 1.07 2gw3A1 LYS 37 HG3 -0.11 0.14 -0.47 -0.04 1.46 0.98 2gw3A1 LYS 37 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.54 2gw3A1 LYS 37 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 2gw3A1 LYS 37 HE2 -0.72 -0.01 -0.04 -0.04 2.99 2.18 2gw3A1 LYS 37 HE3 -0.31 0.09 -0.03 -0.04 2.99 2.71 2gw3A1 GLN 38 H -0.42 0.55 0.40 -0.55 8.47 8.46 2gw3A1 GLN 38 HA -0.27 0.09 0.85 -0.75 4.36 4.28 2gw3A1 GLN 38 HB2 -0.64 0.09 0.04 -0.04 2.15 1.60 2gw3A1 GLN 38 HB3 -0.87 -0.01 -0.23 -0.04 2.02 0.86 2gw3A1 GLN 38 HG2 -0.22 0.03 -0.12 -0.04 2.40 2.05 2gw3A1 GLN 38 HG3 -0.22 -0.08 -0.32 -0.04 2.39 1.73 2gw3A1 GLN 38 HE21 0.06 0.14 -0.42 -0.04 6.97 6.72 2gw3A1 GLN 38 HE22 -0.00 -0.02 -0.27 -0.04 7.69 7.36 2gw3A1 SER 39 H -0.15 0.71 0.47 -0.55 8.46 8.95 2gw3A1 SER 39 HA 0.03 0.30 1.02 -0.75 4.49 5.08 2gw3A1 SER 39 HB2 0.08 0.03 0.17 -0.04 3.95 4.19 2gw3A1 SER 39 HB3 0.19 -0.03 -0.04 -0.04 3.93 4.01 2gw3A1 MET 40 H 0.02 0.55 0.40 -0.55 8.47 8.90 2gw3A1 MET 40 HA -0.03 0.15 0.93 -0.75 4.52 4.81 2gw3A1 MET 40 HB2 -0.03 0.07 -0.36 -0.04 2.15 1.78 2gw3A1 MET 40 HB3 -0.02 -0.06 -0.11 -0.04 2.03 1.80 2gw3A1 MET 40 HG2 -0.08 0.04 -0.38 -0.04 2.63 2.17 2gw3A1 MET 40 HG3 -0.04 -0.04 -0.41 -0.04 2.56 2.03 2gw3A1 MET 40 HE3 0.03 0.03 -0.29 -0.04 2.10 1.83 2gw3A1 ASP 41 H -0.03 0.83 0.43 -0.55 8.40 9.08 2gw3A1 ASP 41 HA -0.03 0.17 1.02 -0.75 4.63 5.04 2gw3A1 ASP 41 HB2 -0.02 0.03 0.32 -0.04 2.71 3.00 2gw3A1 ASP 41 HB3 -0.03 -0.01 0.06 -0.04 2.70 2.68 2gw3A1 LEU 42 H -0.06 0.73 0.41 -0.55 8.37 8.91 2gw3A1 LEU 42 HA -0.11 0.34 1.11 -0.75 4.35 4.94 2gw3A1 LEU 42 HB2 -0.08 -0.06 0.10 -0.04 1.64 1.56 2gw3A1 LEU 42 HB3 -0.15 0.01 -0.10 -0.04 1.64 1.35 2gw3A1 LEU 42 HG -0.22 -0.06 -0.43 -0.04 1.64 0.88 2gw3A1 LEU 42 HD13 -0.29 -0.01 -0.19 -0.04 0.93 0.40 2gw3A1 LEU 42 HD23 -0.85 0.02 -0.24 -0.04 0.89 -0.22 2gw3A1 VAL 43 H -0.01 0.69 0.39 -0.55 8.24 8.76 2gw3A1 VAL 43 HA 0.02 0.41 1.19 -0.75 4.13 4.99 2gw3A1 VAL 43 HB 0.02 -0.05 0.13 -0.04 2.12 2.18 2gw3A1 VAL 43 HG13 0.02 0.01 -0.13 -0.04 0.97 0.83 2gw3A1 VAL 43 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 2gw3A1 VAL 44 H 0.06 0.57 0.34 -0.55 8.24 8.66 2gw3A1 VAL 44 HA 0.15 0.09 0.78 -0.75 4.13 4.39 2gw3A1 VAL 44 HB 0.08 -0.08 0.24 -0.04 2.12 2.31 2gw3A1 VAL 44 HG13 0.12 -0.02 -0.22 -0.04 0.97 0.82 2gw3A1 VAL 44 HG23 0.15 0.02 0.03 -0.04 0.95 1.12 2gw3A1 LYS 45 H 0.12 0.58 0.47 -0.55 8.42 9.03 2gw3A1 LYS 45 HA 0.06 0.14 0.80 -0.75 4.32 4.57 2gw3A1 LYS 45 HB2 0.08 -0.01 0.03 -0.04 1.87 1.92 2gw3A1 LYS 45 HB3 0.05 -0.03 0.06 -0.04 1.79 1.83 2gw3A1 LYS 45 HG2 0.07 0.07 0.01 -0.04 1.46 1.57 2gw3A1 LYS 45 HG3 0.05 -0.02 -0.01 -0.04 1.46 1.44 2gw3A1 LYS 45 HD2 0.04 0.06 -0.17 -0.04 1.69 1.59 2gw3A1 LYS 45 HD3 0.04 -0.01 -0.06 -0.04 1.68 1.61 2gw3A1 LYS 45 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 2gw3A1 LYS 45 HE3 0.04 -0.00 0.05 -0.04 2.99 3.04 2gw3A1 GLU 46 H 0.13 0.40 0.31 -0.55 8.60 8.89 2gw3A1 GLU 46 HA 0.07 0.15 0.74 -0.75 4.29 4.50 2gw3A1 GLU 46 HB2 0.08 -0.10 0.06 -0.04 2.09 2.09 2gw3A1 GLU 46 HB3 0.05 0.05 -0.00 -0.04 1.99 2.05 2gw3A1 GLU 46 HG2 0.04 0.05 0.07 -0.04 2.34 2.45 2gw3A1 GLU 46 HG3 0.05 0.01 -0.37 -0.04 2.34 1.99 2gw3A1 GLY 47 H 0.08 0.17 0.15 -0.55 8.43 8.28 2gw3A1 GLY 47 HA2 0.09 0.06 0.33 -0.51 4.01 3.99 2gw3A1 GLY 47 HA3 0.22 0.23 0.72 -0.51 4.01 4.67 2gw3A1 ALA 48 H 0.10 -0.01 -0.19 -0.55 8.40 7.76 2gw3A1 ALA 48 HA 0.06 0.02 0.48 -0.75 4.34 4.15 2gw3A1 ALA 48 HB3 0.05 -0.00 -0.01 -0.04 1.41 1.41 2gw3A1 PRO 49 HA -0.01 -0.06 0.39 -0.51 4.44 4.26 2gw3A1 PRO 49 HB2 -0.04 0.15 0.01 -0.04 2.28 2.36 2gw3A1 PRO 49 HB3 -0.01 -0.10 0.08 -0.04 2.02 1.96 2gw3A1 PRO 49 HG2 -0.04 0.08 0.05 -0.04 2.03 2.08 2gw3A1 PRO 49 HG3 -0.01 -0.01 0.06 -0.04 2.03 2.02 2gw3A1 PRO 49 HD2 0.03 0.12 0.39 -0.04 3.68 4.18 2gw3A1 PRO 49 HD3 0.02 0.02 0.06 -0.04 3.65 3.71 2gw3A1 LEU 50 H -0.13 0.07 0.12 -0.55 8.37 7.89 2gw3A1 LEU 50 HA -0.43 0.21 0.47 -0.75 4.35 3.84 2gw3A1 LEU 50 HB2 -0.52 0.03 0.10 -0.04 1.64 1.22 2gw3A1 LEU 50 HB3 -1.34 -0.06 -0.00 -0.04 1.64 0.20 2gw3A1 LEU 50 HG -0.16 -0.06 0.00 -0.04 1.64 1.38 2gw3A1 LEU 50 HD13 -0.49 -0.02 -0.09 -0.04 0.93 0.29 2gw3A1 LEU 50 HD23 -0.29 0.05 -0.11 -0.04 0.89 0.51 2gw3A1 PRO 51 HA -0.21 0.17 0.64 -0.51 4.44 4.53 2gw3A1 PRO 51 HB2 -0.09 0.01 0.18 -0.04 2.28 2.34 2gw3A1 PRO 51 HB3 -0.19 0.04 0.09 -0.04 2.02 1.92 2gw3A1 PRO 51 HG2 -0.04 -0.02 -0.07 -0.04 2.03 1.87 2gw3A1 PRO 51 HG3 -0.39 0.01 0.06 -0.04 2.03 1.67 2gw3A1 PRO 51 HD2 -0.72 0.01 0.16 -0.04 3.68 3.08 2gw3A1 PRO 51 HD3 -1.20 0.29 0.22 -0.04 3.65 2.93 2gw3A1 PHE 52 H -0.87 0.13 -0.40 -0.55 8.34 6.65 2gw3A1 PHE 52 HA -0.22 0.32 0.76 -0.75 4.62 4.72 2gw3A1 PHE 52 HB2 -0.33 -0.13 -0.13 -0.04 3.15 2.52 2gw3A1 PHE 52 HB3 -0.21 0.06 -0.27 -0.04 3.06 2.60 2gw3A1 PHE 52 HD2 -0.25 0.11 -0.35 -0.04 7.28 6.75 2gw3A1 PHE 52 HE2 -0.33 0.03 -0.18 -0.04 7.38 6.86 2gw3A1 PHE 52 HZ -1.45 0.00 -0.18 -0.04 7.32 5.65 2gw3A1 ALA 53 H -0.10 0.41 0.19 -0.55 8.40 8.36 2gw3A1 ALA 53 HA -0.27 0.10 0.43 -0.75 4.34 3.83 2gw3A1 ALA 53 HB3 -0.18 -0.02 0.13 -0.04 1.41 1.30 2gw3A1 TYR 54 H -0.39 0.26 0.17 -0.55 8.29 7.77 2gw3A1 TYR 54 HA -0.22 0.11 0.28 -0.75 4.56 3.98 2gw3A1 TYR 54 HB2 -0.68 0.13 0.10 -0.04 3.06 2.57 2gw3A1 TYR 54 HB3 -0.41 -0.02 -0.02 -0.04 2.98 2.49 2gw3A1 TYR 54 HD2 -0.03 0.00 -0.15 -0.04 7.15 6.93 2gw3A1 TYR 54 HE2 0.14 0.02 -0.12 -0.04 6.85 6.84 2gw3A1 ASP 55 H -0.10 0.11 -0.35 -0.55 8.40 7.51 2gw3A1 ASP 55 HA 0.21 0.05 0.18 -0.75 4.63 4.31 2gw3A1 ASP 55 HB2 -0.22 -0.02 -0.16 -0.04 2.71 2.26 2gw3A1 ASP 55 HB3 -0.47 0.01 -0.19 -0.04 2.70 2.01 2gw3A1 ILE 56 H 0.02 0.42 -0.49 -0.55 8.25 7.65 2gw3A1 ILE 56 HA 0.61 0.03 0.18 -0.75 4.18 4.25 2gw3A1 ILE 56 HB 0.45 -0.02 -0.06 -0.04 1.89 2.22 2gw3A1 ILE 56 HG12 0.01 0.31 -0.10 -0.04 1.49 1.66 2gw3A1 ILE 56 HG13 -0.16 0.03 -0.42 -0.04 1.21 0.62 2gw3A1 ILE 56 HG23 -0.14 -0.01 -0.09 -0.04 0.93 0.65 2gw3A1 ILE 56 HD13 -0.32 -0.03 -0.18 -0.04 0.88 0.31 2gw3A1 LEU 57 H -0.07 0.54 -0.44 -0.55 8.37 7.86 2gw3A1 LEU 57 HA -0.53 0.13 0.47 -0.75 4.35 3.66 2gw3A1 LEU 57 HB2 -0.40 0.10 -0.12 -0.04 1.64 1.18 2gw3A1 LEU 57 HB3 -0.66 -0.04 -0.12 -0.04 1.64 0.78 2gw3A1 LEU 57 HG -0.28 0.02 -0.12 -0.04 1.64 1.22 2gw3A1 LEU 57 HD13 -0.57 0.00 -0.14 -0.04 0.93 0.18 2gw3A1 LEU 57 HD23 -0.90 -0.01 -0.23 -0.04 0.89 -0.29 2gw3A1 THR 58 H 0.25 0.33 -0.25 -0.55 8.28 8.06 2gw3A1 THR 58 HA 0.31 0.05 0.02 -0.75 4.39 4.01 2gw3A1 THR 58 HB 0.36 0.00 -0.12 -0.04 4.32 4.51 2gw3A1 THR 58 HG23 0.47 0.02 -0.15 -0.04 1.22 1.52 2gw3A1 THR 59 H 0.14 0.19 -0.32 -0.55 8.28 7.74 2gw3A1 THR 59 HA 0.01 0.11 0.33 -0.75 4.39 4.09 2gw3A1 THR 59 HB -0.13 0.04 -0.05 -0.04 4.32 4.14 2gw3A1 THR 59 HG23 -0.36 -0.01 -0.12 -0.04 1.22 0.69 2gw3A1 ALA 60 H -0.04 0.42 -0.50 -0.55 8.40 7.73 2gw3A1 ALA 60 HA 0.44 0.09 0.45 -0.75 4.34 4.57 2gw3A1 ALA 60 HB3 0.08 0.01 -0.06 -0.04 1.41 1.40 2gw3A1 PHE 61 H -0.04 0.28 -0.50 -0.55 8.34 7.53 2gw3A1 PHE 61 HA 0.15 0.10 0.26 -0.75 4.62 4.38 2gw3A1 PHE 61 HB2 0.13 0.14 -0.06 -0.04 3.15 3.32 2gw3A1 PHE 61 HB3 0.11 -0.06 -0.14 -0.04 3.06 2.93 2gw3A1 PHE 61 HD2 0.14 0.01 -0.25 -0.04 7.28 7.14 2gw3A1 PHE 61 HE2 -0.01 -0.03 -0.27 -0.04 7.38 7.04 2gw3A1 PHE 61 HZ -0.00 -0.03 -0.22 -0.04 7.32 7.03 2gw3A1 ASN 65 HA 0.38 -0.08 0.13 -0.75 4.76 4.43 2gw3A1 ASN 65 HB2 0.24 0.09 0.04 -0.04 2.88 3.20 2gw3A1 ASN 65 HB3 0.31 0.02 0.07 -0.04 2.79 3.14 2gw3A1 ASN 65 HD21 -0.83 0.02 -0.13 -0.04 7.03 6.05 2gw3A1 ASN 65 HD22 -0.02 0.07 -0.11 -0.04 7.74 7.64 2gw3A1 ARG 66 H 0.01 0.14 -0.07 -0.55 8.46 7.99 2gw3A1 ARG 66 HA -0.17 0.19 0.09 -0.75 4.34 3.70 2gw3A1 ARG 66 HB2 -0.73 0.03 -0.05 -0.04 1.90 1.11 2gw3A1 ARG 66 HB3 -2.61 -0.06 -0.14 -0.04 1.80 -1.05 2gw3A1 ARG 66 HG2 -0.86 -0.03 -0.13 -0.04 1.67 0.61 2gw3A1 ARG 66 HG3 -0.39 0.01 -0.06 -0.04 1.67 1.18 2gw3A1 ARG 66 HD2 -0.11 -0.03 -0.16 -0.04 3.22 2.88 2gw3A1 ARG 66 HD3 -0.07 0.10 -0.20 -0.04 3.22 3.01 2gw3A1 VAL 67 H -0.00 0.07 -0.82 -0.55 8.24 6.94 2gw3A1 VAL 67 HA -0.08 -0.06 0.30 -0.75 4.13 3.53 2gw3A1 VAL 67 HB -0.55 0.04 -0.16 -0.04 2.12 1.41 2gw3A1 VAL 67 HG13 -0.73 -0.00 -0.28 -0.04 0.97 -0.09 2gw3A1 VAL 67 HG23 0.02 -0.02 -0.25 -0.04 0.95 0.66 2gw3A1 PHE 68 H 0.02 0.53 -0.32 -0.55 8.34 8.02 2gw3A1 PHE 68 HA -0.05 0.08 0.57 -0.75 4.62 4.46 2gw3A1 PHE 68 HB2 -0.04 0.16 -0.05 -0.04 3.15 3.18 2gw3A1 PHE 68 HB3 -0.04 -0.05 -0.30 -0.04 3.06 2.63 2gw3A1 PHE 68 HD2 -0.04 0.11 -0.27 -0.04 7.28 7.04 2gw3A1 PHE 68 HE2 -0.04 -0.02 -0.28 -0.04 7.38 6.99 2gw3A1 PHE 68 HZ 0.29 0.01 -0.25 -0.04 7.32 7.33 2gw3A1 ALA 69 H -0.01 0.65 -0.13 -0.55 8.40 8.37 2gw3A1 ALA 69 HA 0.02 0.19 0.52 -0.75 4.34 4.31 2gw3A1 ALA 69 HB3 0.01 -0.01 -0.24 -0.04 1.41 1.14 2gw3A1 LYS 70 H 0.03 0.63 0.24 -0.55 8.42 8.76 2gw3A1 LYS 70 HA 0.11 0.14 0.55 -0.75 4.32 4.37 2gw3A1 LYS 70 HB2 0.12 0.08 -0.20 -0.04 1.87 1.83 2gw3A1 LYS 70 HB3 0.06 -0.12 0.27 -0.04 1.79 1.95 2gw3A1 LYS 70 HG2 0.08 -0.09 -0.19 -0.04 1.46 1.23 2gw3A1 LYS 70 HG3 0.13 0.23 0.07 -0.04 1.46 1.85 2gw3A1 LYS 70 HD2 0.13 0.04 0.07 -0.04 1.69 1.90 2gw3A1 LYS 70 HD3 0.10 -0.07 0.02 -0.04 1.68 1.69 2gw3A1 LYS 70 HE2 0.09 -0.07 -0.02 -0.04 2.99 2.95 2gw3A1 LYS 70 HE3 0.11 0.06 0.03 -0.04 2.99 3.14 2gw3A1 TYR 71 H 0.23 0.24 0.26 -0.55 8.29 8.47 2gw3A1 TYR 71 HA -0.01 0.12 0.90 -0.75 4.56 4.82 2gw3A1 TYR 71 HB2 0.01 -0.03 0.16 -0.04 3.06 3.16 2gw3A1 TYR 71 HB3 -0.03 0.18 -0.06 -0.04 2.98 3.03 2gw3A1 TYR 71 HD2 -0.08 0.21 -0.14 -0.04 7.15 7.09 2gw3A1 TYR 71 HE2 -0.16 0.05 -0.10 -0.04 6.85 6.60 2gw3A1 PRO 72 HA 0.08 0.09 0.55 -0.51 4.44 4.66 2gw3A1 PRO 72 HB2 0.16 -0.12 0.08 -0.04 2.28 2.36 2gw3A1 PRO 72 HB3 0.10 0.09 0.12 -0.04 2.02 2.29 2gw3A1 PRO 72 HG2 -0.50 -0.09 -0.03 -0.04 2.03 1.36 2gw3A1 PRO 72 HG3 -0.10 0.02 0.02 -0.04 2.03 1.94 2gw3A1 PRO 72 HD2 -0.18 0.05 0.17 -0.04 3.68 3.68 2gw3A1 PRO 72 HD3 -0.10 0.45 0.22 -0.04 3.65 4.17 2gw3A1 ASP 73 H 0.10 0.11 0.16 -0.55 8.40 8.23 2gw3A1 ASP 73 HA 0.05 0.16 0.32 -0.75 4.63 4.41 2gw3A1 ASP 73 HB2 0.10 -0.05 0.09 -0.04 2.71 2.81 2gw3A1 ASP 73 HB3 0.06 0.03 0.05 -0.04 2.70 2.80 2gw3A1 HIS 74 H 0.18 0.01 -0.30 -0.55 8.41 7.75 2gw3A1 HIS 74 HA 0.02 0.15 0.49 -0.75 4.63 4.55 2gw3A1 HIS 74 HB2 0.02 0.02 0.12 -0.04 3.26 3.38 2gw3A1 HIS 74 HB3 0.03 -0.04 0.04 -0.04 3.20 3.18 2gw3A1 HIS 74 HD2 0.04 0.02 -0.11 -0.04 6.97 6.88 2gw3A1 HIS 74 HE1 0.05 0.00 0.01 -0.04 7.75 7.77 2gw3A1 ILE 75 H -0.20 0.44 -0.47 -0.55 8.25 7.47 2gw3A1 ILE 75 HA -0.13 0.19 0.96 -0.75 4.18 4.45 2gw3A1 ILE 75 HB -0.09 0.02 0.02 -0.04 1.89 1.80 2gw3A1 ILE 75 HG12 -0.19 0.07 -0.15 -0.04 1.49 1.17 2gw3A1 ILE 75 HG13 -0.85 -0.17 -0.35 -0.04 1.21 -0.20 2gw3A1 ILE 75 HG23 -0.46 0.04 -0.11 -0.04 0.93 0.36 2gw3A1 ILE 75 HD13 -0.17 -0.01 -0.19 -0.04 0.88 0.46 2gw3A1 PRO 76 HA -0.10 0.03 0.36 -0.51 4.44 4.21 2gw3A1 PRO 76 HB2 -0.10 -0.03 -0.26 -0.04 2.28 1.84 2gw3A1 PRO 76 HB3 -0.08 0.08 -0.14 -0.04 2.02 1.84 2gw3A1 PRO 76 HG2 -0.04 0.12 -0.14 -0.04 2.03 1.93 2gw3A1 PRO 76 HG3 -0.04 0.04 -0.07 -0.04 2.03 1.92 2gw3A1 PRO 76 HD2 -0.09 -0.05 0.19 -0.04 3.68 3.68 2gw3A1 PRO 76 HD3 -0.05 0.25 0.08 -0.04 3.65 3.90 2gw3A1 ASP 77 H -0.20 0.17 0.10 -0.55 8.40 7.93 2gw3A1 ASP 77 HA -1.06 0.12 0.64 -0.75 4.63 3.57 2gw3A1 ASP 77 HB2 -0.27 0.19 0.09 -0.04 2.71 2.67 2gw3A1 ASP 77 HB3 -0.21 -0.03 0.22 -0.04 2.70 2.64 2gw3A1 TYR 78 H -0.53 0.31 0.03 -0.55 8.29 7.55 2gw3A1 TYR 78 HA -0.44 0.14 0.26 -0.75 4.56 3.77 2gw3A1 TYR 78 HB2 -0.58 0.10 0.05 -0.04 3.06 2.59 2gw3A1 TYR 78 HB3 -1.62 -0.04 -0.01 -0.04 2.98 1.27 2gw3A1 TYR 78 HD2 -0.72 0.03 -0.20 -0.04 7.15 6.22 2gw3A1 TYR 78 HE2 -0.10 -0.00 -0.17 -0.04 6.85 6.53 2gw3A1 PHE 79 H -0.73 0.09 -0.34 -0.55 8.34 6.81 2gw3A1 PHE 79 HA -0.54 0.12 0.37 -0.75 4.62 3.82 2gw3A1 PHE 79 HB2 -0.25 0.12 -0.16 -0.04 3.15 2.82 2gw3A1 PHE 79 HB3 -0.30 -0.04 -0.29 -0.04 3.06 2.39 2gw3A1 PHE 79 HD2 -0.74 0.06 -0.16 -0.04 7.28 6.40 2gw3A1 PHE 79 HE2 -0.29 0.04 -0.14 -0.04 7.38 6.95 2gw3A1 PHE 79 HZ -1.07 0.03 -0.16 -0.04 7.32 6.08 2gw3A1 LYS 80 H -0.11 0.14 -0.11 -0.55 8.42 7.79 2gw3A1 LYS 80 HA 0.11 0.08 0.39 -0.75 4.32 4.15 2gw3A1 LYS 80 HB2 -0.06 0.04 0.08 -0.04 1.87 1.90 2gw3A1 LYS 80 HB3 0.02 -0.03 0.07 -0.04 1.79 1.80 2gw3A1 LYS 80 HG2 -0.18 -0.03 -0.01 -0.04 1.46 1.20 2gw3A1 LYS 80 HG3 -0.12 0.00 0.06 -0.04 1.46 1.36 2gw3A1 LYS 80 HD2 -0.10 0.00 0.02 -0.04 1.69 1.57 2gw3A1 LYS 80 HD3 -0.49 -0.04 -0.05 -0.04 1.68 1.06 2gw3A1 LYS 80 HE2 -1.07 -0.14 -0.32 -0.04 2.99 1.43 2gw3A1 LYS 80 HE3 -0.54 0.01 -0.04 -0.04 2.99 2.37 2gw3A1 GLN 81 H -0.17 0.27 -0.54 -0.55 8.47 7.48 2gw3A1 GLN 81 HA -0.03 0.07 0.45 -0.75 4.36 4.09 2gw3A1 GLN 81 HB2 -0.28 0.11 -0.01 -0.04 2.15 1.92 2gw3A1 GLN 81 HB3 -0.16 -0.03 0.03 -0.04 2.02 1.82 2gw3A1 GLN 81 HG2 -0.08 0.13 0.07 -0.04 2.40 2.48 2gw3A1 GLN 81 HG3 -0.14 0.09 0.05 -0.04 2.39 2.36 2gw3A1 GLN 81 HE21 -0.12 0.33 -0.04 -0.04 6.97 7.11 2gw3A1 GLN 81 HE22 -0.19 0.00 -0.45 -0.04 7.69 7.01 2gw3A1 SER 82 H -0.14 0.32 -0.49 -0.55 8.46 7.60 2gw3A1 SER 82 HA -0.29 0.08 0.46 -0.75 4.49 3.99 2gw3A1 SER 82 HB2 -0.36 0.15 0.08 -0.04 3.95 3.78 2gw3A1 SER 82 HB3 -0.35 -0.07 0.04 -0.04 3.93 3.51 2gw3A1 PHE 83 H 0.08 0.41 -0.59 -0.55 8.34 7.69 2gw3A1 PHE 83 HA 0.08 -0.07 0.74 -0.75 4.62 4.62 2gw3A1 PHE 83 HB2 0.09 0.04 -0.10 -0.04 3.15 3.14 2gw3A1 PHE 83 HB3 0.10 0.01 -0.01 -0.04 3.06 3.11 2gw3A1 PHE 83 HD2 0.15 0.06 -0.21 -0.04 7.28 7.25 2gw3A1 PHE 83 HE2 0.31 0.03 -0.24 -0.04 7.38 7.44 2gw3A1 PHE 83 HZ 0.42 -0.03 -0.15 -0.04 7.32 7.51 2gw3A1 PRO 84 HA 0.34 0.05 0.35 -0.51 4.44 4.68 2gw3A1 PRO 84 HB2 0.10 0.06 0.05 -0.04 2.28 2.44 2gw3A1 PRO 84 HB3 0.11 0.02 0.11 -0.04 2.02 2.22 2gw3A1 PRO 84 HG2 0.04 0.02 0.05 -0.04 2.03 2.10 2gw3A1 PRO 84 HG3 0.05 0.03 0.09 -0.04 2.03 2.16 2gw3A1 PRO 84 HD2 0.04 0.13 0.25 -0.04 3.68 4.06 2gw3A1 PRO 84 HD3 0.08 0.09 0.30 -0.04 3.65 4.08 2gw3A1 LYS 85 H -0.02 0.14 -0.06 -0.55 8.42 7.92 2gw3A1 LYS 85 HA 0.02 0.07 0.43 -0.75 4.32 4.08 2gw3A1 LYS 85 HB2 -0.07 -0.02 -0.17 -0.04 1.87 1.57 2gw3A1 LYS 85 HB3 -0.03 0.03 -0.05 -0.04 1.79 1.70 2gw3A1 LYS 85 HG2 -0.00 -0.01 0.01 -0.04 1.46 1.41 2gw3A1 LYS 85 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 2gw3A1 LYS 85 HD2 -0.03 0.14 0.05 -0.04 1.69 1.81 2gw3A1 LYS 85 HD3 -0.02 0.01 0.02 -0.04 1.68 1.66 2gw3A1 LYS 85 HE2 -0.00 -0.03 0.02 -0.04 2.99 2.94 2gw3A1 LYS 85 HE3 -0.01 -0.04 0.04 -0.04 2.99 2.94 2gw3A1 GLY 86 H -0.41 0.29 0.07 -0.55 8.43 7.84 2gw3A1 GLY 86 HA2 -0.85 -0.02 0.35 -0.51 4.01 2.98 2gw3A1 GLY 86 HA3 -0.06 0.27 0.84 -0.51 4.01 4.54 2gw3A1 PHE 87 H -0.05 0.42 0.38 -0.55 8.34 8.54 2gw3A1 PHE 87 HA -0.02 0.13 0.81 -0.75 4.62 4.79 2gw3A1 PHE 87 HB2 0.16 0.05 -0.11 -0.04 3.15 3.21 2gw3A1 PHE 87 HB3 -0.09 -0.02 -0.13 -0.04 3.06 2.78 2gw3A1 PHE 87 HD2 0.22 0.07 -0.16 -0.04 7.28 7.37 2gw3A1 PHE 87 HE2 0.54 -0.00 -0.16 -0.04 7.38 7.71 2gw3A1 PHE 87 HZ 0.23 -0.18 -0.15 -0.04 7.32 7.17 2gw3A1 SER 88 H 0.27 0.60 0.41 -0.55 8.46 9.20 2gw3A1 SER 88 HA -0.23 0.21 1.14 -0.75 4.49 4.86 2gw3A1 SER 88 HB2 -0.13 0.07 0.24 -0.04 3.95 4.09 2gw3A1 SER 88 HB3 -0.07 -0.05 0.09 -0.04 3.93 3.86 2gw3A1 TRP 89 H -0.37 0.60 0.48 -0.55 7.97 8.13 2gw3A1 TRP 89 HA 0.01 0.27 0.89 -0.75 4.62 5.04 2gw3A1 TRP 89 HB2 -0.26 0.07 0.11 -0.04 3.23 3.10 2gw3A1 TRP 89 HB3 0.26 -0.05 -0.02 -0.04 3.23 3.39 2gw3A1 TRP 89 HD1 0.19 -0.06 -0.18 -0.04 7.22 7.12 2gw3A1 TRP 89 HE1 0.04 0.09 -0.18 -0.04 10.20 10.11 2gw3A1 TRP 89 HE3 -0.15 0.03 -0.64 -0.04 7.59 6.78 2gw3A1 TRP 89 HZ2 0.00 0.22 -0.16 -0.04 7.44 7.46 2gw3A1 TRP 89 HZ3 -0.15 -0.00 -0.34 -0.04 7.13 6.60 2gw3A1 TRP 89 HH2 -0.06 -0.06 -0.19 -0.04 7.19 6.85 2gw3A1 GLU 90 H 0.17 0.59 0.46 -0.55 8.60 9.27 2gw3A1 GLU 90 HA 0.06 0.21 1.07 -0.75 4.29 4.88 2gw3A1 GLU 90 HB2 0.00 -0.06 0.12 -0.04 2.09 2.12 2gw3A1 GLU 90 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 2gw3A1 GLU 90 HG2 -0.05 0.04 -0.03 -0.04 2.34 2.26 2gw3A1 GLU 90 HG3 0.00 -0.05 -0.27 -0.04 2.34 1.99 2gw3A1 ARG 91 H 0.08 0.56 0.43 -0.55 8.46 8.99 2gw3A1 ARG 91 HA -0.09 0.36 1.21 -0.75 4.34 5.07 2gw3A1 ARG 91 HB2 -0.13 -0.00 -0.21 -0.04 1.90 1.51 2gw3A1 ARG 91 HB3 0.10 -0.05 0.03 -0.04 1.80 1.83 2gw3A1 ARG 91 HG2 -0.47 -0.02 -0.43 -0.04 1.67 0.71 2gw3A1 ARG 91 HG3 -0.39 0.02 -0.14 -0.04 1.67 1.12 2gw3A1 ARG 91 HD2 -0.52 -0.03 -0.24 -0.04 3.22 2.39 2gw3A1 ARG 91 HD3 -1.37 -0.05 -0.20 -0.04 3.22 1.55 2gw3A1 SER 92 H -0.14 0.56 0.44 -0.55 8.46 8.77 2gw3A1 SER 92 HA -0.14 0.30 1.14 -0.75 4.49 5.04 2gw3A1 SER 92 HB2 -0.08 0.01 0.10 -0.04 3.95 3.94 2gw3A1 SER 92 HB3 -0.08 -0.01 0.10 -0.04 3.93 3.90 2gw3A1 LEU 93 H -0.14 0.70 0.32 -0.55 8.37 8.70 2gw3A1 LEU 93 HA -0.22 0.23 0.83 -0.75 4.35 4.44 2gw3A1 LEU 93 HB2 0.02 -0.10 0.15 -0.04 1.64 1.67 2gw3A1 LEU 93 HB3 -0.17 -0.04 -0.07 -0.04 1.64 1.33 2gw3A1 LEU 93 HG -1.11 0.05 -0.21 -0.04 1.64 0.33 2gw3A1 LEU 93 HD13 -0.31 -0.03 -0.41 -0.04 0.93 0.14 2gw3A1 LEU 93 HD23 0.15 -0.01 -0.14 -0.04 0.89 0.85 2gw3A1 MET 94 H -0.11 0.69 0.22 -0.55 8.47 8.72 2gw3A1 MET 94 HA -0.01 0.24 1.09 -0.75 4.52 5.08 2gw3A1 MET 94 HB2 -0.04 -0.08 0.25 -0.04 2.15 2.24 2gw3A1 MET 94 HB3 -0.02 0.06 0.05 -0.04 2.03 2.08 2gw3A1 MET 94 HG2 -0.04 0.03 -0.06 -0.04 2.63 2.53 2gw3A1 MET 94 HG3 -0.05 -0.01 -0.14 -0.04 2.56 2.31 2gw3A1 MET 94 HE3 -0.03 -0.00 -0.04 -0.04 2.10 1.99 2gw3A1 PHE 95 H 0.26 0.76 0.25 -0.55 8.34 9.05 2gw3A1 PHE 95 HA -0.06 0.21 0.84 -0.75 4.62 4.85 2gw3A1 PHE 95 HB2 0.08 -0.01 0.14 -0.04 3.15 3.32 2gw3A1 PHE 95 HB3 -0.04 -0.10 0.08 -0.04 3.06 2.95 2gw3A1 PHE 95 HD2 -0.26 0.12 -0.21 -0.04 7.28 6.88 2gw3A1 PHE 95 HE2 0.29 0.01 -0.17 -0.04 7.38 7.47 2gw3A1 PHE 95 HZ 0.56 0.05 -0.13 -0.04 7.32 7.76 2gw3A1 GLU 96 H -0.03 0.55 0.32 -0.55 8.60 8.90 2gw3A1 GLU 96 HA 0.06 0.13 0.30 -0.75 4.29 4.03 2gw3A1 GLU 96 HB2 0.08 0.03 0.17 -0.04 2.09 2.33 2gw3A1 GLU 96 HB3 0.04 0.02 0.17 -0.04 1.99 2.17 2gw3A1 GLU 96 HG2 0.06 0.04 0.22 -0.04 2.34 2.62 2gw3A1 GLU 96 HG3 0.27 0.02 -0.06 -0.04 2.34 2.53 2gw3A1 ASP 97 H 0.33 -0.01 -0.29 -0.55 8.40 7.90 2gw3A1 ASP 97 HA 0.13 0.28 0.96 -0.75 4.63 5.24 2gw3A1 ASP 97 HB2 0.13 0.04 0.23 -0.04 2.71 3.08 2gw3A1 ASP 97 HB3 0.23 0.01 0.07 -0.04 2.70 2.97 2gw3A1 GLY 98 H 0.11 0.48 -0.22 -0.55 8.43 8.25 2gw3A1 GLY 98 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 2gw3A1 GLY 98 HA3 0.01 0.19 0.79 -0.51 4.01 4.49 2gw3A1 GLY 99 H 0.03 -0.12 -0.21 -0.55 8.43 7.59 2gw3A1 GLY 99 HA2 -0.67 0.23 0.31 -0.51 4.01 3.37 2gw3A1 GLY 99 HA3 -1.07 -0.13 0.24 -0.51 4.01 2.53 2gw3A1 VAL 100 H -0.41 0.56 0.38 -0.55 8.24 8.22 2gw3A1 VAL 100 HA 0.02 0.29 1.10 -0.75 4.13 4.79 2gw3A1 VAL 100 HB -0.09 -0.07 0.14 -0.04 2.12 2.05 2gw3A1 VAL 100 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.77 2gw3A1 VAL 100 HG23 -0.05 0.06 -0.13 -0.04 0.95 0.79 2gw3A1 CYS 101 H 0.03 0.63 0.43 -0.55 8.50 9.04 2gw3A1 CYS 101 HA -0.12 0.32 1.29 -0.75 4.58 5.31 2gw3A1 CYS 101 HB2 0.00 -0.06 0.04 -0.04 2.97 2.91 2gw3A1 CYS 101 HB3 -0.69 0.08 0.02 -0.04 2.97 2.33 2gw3A1 ILE 102 H -0.33 0.63 0.44 -0.55 8.25 8.45 2gw3A1 ILE 102 HA -0.18 0.37 1.13 -0.75 4.18 4.74 2gw3A1 ILE 102 HB -0.15 -0.07 0.17 -0.04 1.89 1.80 2gw3A1 ILE 102 HG12 -0.10 0.07 0.09 -0.04 1.49 1.51 2gw3A1 ILE 102 HG13 -0.11 -0.07 -0.28 -0.04 1.21 0.70 2gw3A1 ILE 102 HG23 -0.11 0.00 -0.11 -0.04 0.93 0.68 2gw3A1 ILE 102 HD13 -0.07 -0.01 -0.03 -0.04 0.88 0.72 2gw3A1 ALA 103 H -0.11 0.58 0.38 -0.55 8.40 8.70 2gw3A1 ALA 103 HA -0.14 0.36 1.12 -0.75 4.34 4.93 2gw3A1 ALA 103 HB3 0.12 -0.01 0.01 -0.04 1.41 1.49 2gw3A1 THR 104 H -0.20 0.57 0.47 -0.55 8.28 8.57 2gw3A1 THR 104 HA -0.51 0.26 1.01 -0.75 4.39 4.40 2gw3A1 THR 104 HB -0.28 0.06 0.18 -0.04 4.32 4.24 2gw3A1 THR 104 HG23 -0.12 -0.03 -0.09 -0.04 1.22 0.93 2gw3A1 ASN 105 H -1.05 0.55 0.38 -0.55 8.53 7.86 2gw3A1 ASN 105 HA -0.47 0.33 0.84 -0.75 4.76 4.71 2gw3A1 ASN 105 HB2 -1.06 0.08 -0.22 -0.04 2.88 1.63 2gw3A1 ASN 105 HB3 -1.94 -0.08 0.01 -0.04 2.79 0.74 2gw3A1 ASN 105 HD21 0.11 -0.02 -0.20 -0.04 7.03 6.88 2gw3A1 ASN 105 HD22 0.35 0.07 -0.24 -0.04 7.74 7.88 2gw3A1 ASP 106 H -0.23 0.48 0.32 -0.55 8.40 8.42 2gw3A1 ASP 106 HA -0.21 0.12 1.02 -0.75 4.63 4.81 2gw3A1 ASP 106 HB2 -0.13 -0.02 0.11 -0.04 2.71 2.64 2gw3A1 ASP 106 HB3 -0.09 -0.06 0.25 -0.04 2.70 2.77 2gw3A1 ILE 107 H -0.24 0.67 0.40 -0.55 8.25 8.53 2gw3A1 ILE 107 HA 0.04 0.38 1.19 -0.75 4.18 5.03 2gw3A1 ILE 107 HB -0.53 0.01 0.20 -0.04 1.89 1.53 2gw3A1 ILE 107 HG12 -0.01 0.06 -0.12 -0.04 1.49 1.38 2gw3A1 ILE 107 HG13 -0.25 -0.12 -0.32 -0.04 1.21 0.47 2gw3A1 ILE 107 HG23 0.26 -0.01 -0.12 -0.04 0.93 1.02 2gw3A1 ILE 107 HD13 -0.18 -0.01 -0.13 -0.04 0.88 0.52 2gw3A1 THR 108 H 0.25 0.58 0.44 -0.55 8.28 9.00 2gw3A1 THR 108 HA 0.26 0.24 0.91 -0.75 4.39 5.04 2gw3A1 THR 108 HB 0.13 -0.00 0.13 -0.04 4.32 4.54 2gw3A1 THR 108 HG23 0.05 0.02 -0.16 -0.04 1.22 1.09 2gw3A1 LEU 109 H 0.27 0.32 0.20 -0.55 8.37 8.61 2gw3A1 LEU 109 HA 0.20 0.28 1.03 -0.75 4.35 5.11 2gw3A1 LEU 109 HB2 0.23 -0.01 -0.16 -0.04 1.64 1.66 2gw3A1 LEU 109 HB3 0.35 0.07 0.10 -0.04 1.64 2.11 2gw3A1 LEU 109 HG -0.00 -0.03 -0.36 -0.04 1.64 1.20 2gw3A1 LEU 109 HD13 -0.58 0.06 -0.26 -0.04 0.93 0.11 2gw3A1 LEU 109 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.71 2gw3A1 LYS 110 H 0.18 0.69 0.18 -0.55 8.42 8.92 2gw3A1 LYS 110 HA 0.07 0.11 0.82 -0.75 4.32 4.57 2gw3A1 LYS 110 HB2 0.02 0.03 -0.10 -0.04 1.87 1.78 2gw3A1 LYS 110 HB3 0.43 -0.00 0.12 -0.04 1.79 2.30 2gw3A1 LYS 110 HG2 0.08 -0.04 -0.14 -0.04 1.46 1.32 2gw3A1 LYS 110 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 2gw3A1 LYS 110 HD2 -0.20 0.02 -0.02 -0.04 1.69 1.45 2gw3A1 LYS 110 HD3 -0.05 -0.01 -0.03 -0.04 1.68 1.55 2gw3A1 LYS 110 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.92 2gw3A1 LYS 110 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 2gw3A1 GLY 111 H 0.03 0.16 0.11 -0.55 8.43 8.19 2gw3A1 GLY 111 HA2 0.01 0.05 0.36 -0.51 4.01 3.93 2gw3A1 GLY 111 HA3 0.03 0.02 0.51 -0.51 4.01 4.05 2gw3A1 ASP 112 H -0.02 0.13 0.22 -0.55 8.40 8.18 2gw3A1 ASP 112 HA -0.14 0.24 0.92 -0.75 4.63 4.90 2gw3A1 ASP 112 HB2 -0.03 -0.02 0.17 -0.04 2.71 2.79 2gw3A1 ASP 112 HB3 -0.05 0.04 0.34 -0.04 2.70 2.99 2gw3A1 THR 113 H -0.07 0.50 -0.23 -0.55 8.28 7.93 2gw3A1 THR 113 HA -0.17 0.26 1.11 -0.75 4.39 4.84 2gw3A1 THR 113 HB -0.01 0.07 0.10 -0.04 4.32 4.44 2gw3A1 THR 113 HG23 -0.56 -0.01 -0.36 -0.04 1.22 0.25 2gw3A1 PHE 114 H -0.02 0.69 0.36 -0.55 8.34 8.81 2gw3A1 PHE 114 HA 0.10 0.23 0.93 -0.75 4.62 5.13 2gw3A1 PHE 114 HB2 0.10 -0.03 0.18 -0.04 3.15 3.36 2gw3A1 PHE 114 HB3 0.13 0.05 0.00 -0.04 3.06 3.20 2gw3A1 PHE 114 HD2 0.15 0.09 -0.09 -0.04 7.28 7.39 2gw3A1 PHE 114 HE2 -0.98 -0.01 -0.15 -0.04 7.38 6.21 2gw3A1 PHE 114 HZ -0.51 -0.03 -0.12 -0.04 7.32 6.63 2gw3A1 PHE 115 H 0.43 0.65 0.35 -0.55 8.34 9.22 2gw3A1 PHE 115 HA 0.11 0.24 1.00 -0.75 4.62 5.21 2gw3A1 PHE 115 HB2 0.09 -0.05 0.06 -0.04 3.15 3.20 2gw3A1 PHE 115 HB3 0.06 0.00 -0.02 -0.04 3.06 3.06 2gw3A1 PHE 115 HD2 0.05 0.03 -0.10 -0.04 7.28 7.22 2gw3A1 PHE 115 HE2 0.02 0.01 -0.03 -0.04 7.38 7.34 2gw3A1 PHE 115 HZ 0.02 -0.03 -0.05 -0.04 7.32 7.23 2gw3A1 ASN 116 H 0.17 0.39 0.34 -0.55 8.53 8.89 2gw3A1 ASN 116 HA 0.07 0.29 1.07 -0.75 4.76 5.44 2gw3A1 ASN 116 HB2 0.12 -0.12 0.20 -0.04 2.88 3.04 2gw3A1 ASN 116 HB3 0.07 0.03 -0.08 -0.04 2.79 2.77 2gw3A1 ASN 116 HD21 0.17 -0.04 -0.29 -0.04 7.03 6.83 2gw3A1 ASN 116 HD22 0.10 0.41 -0.07 -0.04 7.74 8.14 2gw3A1 LYS 117 H -0.02 0.53 0.30 -0.55 8.42 8.68 2gw3A1 LYS 117 HA 0.02 0.16 0.95 -0.75 4.32 4.70 2gw3A1 LYS 117 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 2gw3A1 LYS 117 HB3 -0.05 -0.05 0.31 -0.04 1.79 1.96 2gw3A1 LYS 117 HG2 -0.05 0.01 -0.11 -0.04 1.46 1.27 2gw3A1 LYS 117 HG3 -0.01 0.02 0.06 -0.04 1.46 1.48 2gw3A1 LYS 117 HD2 -0.04 -0.02 0.02 -0.04 1.69 1.61 2gw3A1 LYS 117 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.58 2gw3A1 LYS 117 HE2 -0.01 -0.00 -0.00 -0.04 2.99 2.94 2gw3A1 LYS 117 HE3 -0.01 0.02 0.00 -0.04 2.99 2.96 2gw3A1 VAL 118 H 0.02 0.73 0.40 -0.55 8.24 8.84 2gw3A1 VAL 118 HA -0.17 0.37 1.18 -0.75 4.13 4.75 2gw3A1 VAL 118 HB 0.08 -0.08 0.05 -0.04 2.12 2.13 2gw3A1 VAL 118 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.78 2gw3A1 VAL 118 HG23 0.02 0.00 -0.22 -0.04 0.95 0.72 2gw3A1 ARG 119 H -0.13 0.54 0.46 -0.55 8.46 8.77 2gw3A1 ARG 119 HA -0.03 0.33 1.07 -0.75 4.34 4.95 2gw3A1 ARG 119 HB2 -0.07 0.00 0.00 -0.04 1.90 1.79 2gw3A1 ARG 119 HB3 -0.10 -0.07 0.13 -0.04 1.80 1.72 2gw3A1 ARG 119 HG2 -0.07 -0.05 -0.04 -0.04 1.67 1.47 2gw3A1 ARG 119 HG3 -0.06 -0.02 -0.19 -0.04 1.67 1.36 2gw3A1 ARG 119 HD2 -0.06 0.46 0.27 -0.04 3.22 3.85 2gw3A1 ARG 119 HD3 -0.06 -0.06 0.03 -0.04 3.22 3.09 2gw3A1 PHE 120 H 0.05 0.54 0.37 -0.55 8.34 8.75 2gw3A1 PHE 120 HA -0.02 0.29 1.10 -0.75 4.62 5.24 2gw3A1 PHE 120 HB2 -0.00 0.02 -0.20 -0.04 3.15 2.92 2gw3A1 PHE 120 HB3 0.06 -0.09 0.01 -0.04 3.06 3.01 2gw3A1 PHE 120 HD2 0.05 -0.04 -0.30 -0.04 7.28 6.96 2gw3A1 PHE 120 HE2 0.05 -0.02 -0.20 -0.04 7.38 7.17 2gw3A1 PHE 120 HZ 0.19 -0.01 -0.24 -0.04 7.32 7.22 2gw3A1 ASP 121 H -0.36 0.71 0.40 -0.55 8.40 8.60 2gw3A1 ASP 121 HA 0.06 0.29 1.13 -0.75 4.63 5.36 2gw3A1 ASP 121 HB2 -0.10 -0.02 0.16 -0.04 2.71 2.71 2gw3A1 ASP 121 HB3 -0.04 -0.00 0.07 -0.04 2.70 2.68 2gw3A1 GLY 122 H 0.10 0.65 0.52 -0.55 8.43 9.16 2gw3A1 GLY 122 HA2 0.02 0.36 1.18 -0.51 4.01 5.06 2gw3A1 GLY 122 HA3 0.27 -0.05 0.36 -0.51 4.01 4.08 2gw3A1 VAL 123 H -0.11 0.77 0.45 -0.55 8.24 8.80 2gw3A1 VAL 123 HA 0.03 0.04 0.99 -0.75 4.13 4.43 2gw3A1 VAL 123 HB -0.03 -0.04 0.16 -0.04 2.12 2.17 2gw3A1 VAL 123 HG13 -0.01 -0.01 -0.18 -0.04 0.97 0.74 2gw3A1 VAL 123 HG23 -0.07 0.05 -0.03 -0.04 0.95 0.86 2gw3A1 ASN 124 H -0.02 0.15 0.18 -0.55 8.53 8.30 2gw3A1 ASN 124 HA -0.03 0.06 0.29 -0.75 4.76 4.33 2gw3A1 ASN 124 HB2 -0.14 0.21 -0.11 -0.04 2.88 2.80 2gw3A1 ASN 124 HB3 -0.07 0.04 0.13 -0.04 2.79 2.86 2gw3A1 ASN 124 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.92 2gw3A1 ASN 124 HD22 -0.05 0.10 -0.01 -0.04 7.74 7.74 2gw3A1 PHE 125 H 0.07 -0.00 -0.32 -0.55 8.34 7.53 2gw3A1 PHE 125 HA 0.00 0.11 0.59 -0.75 4.62 4.57 2gw3A1 PHE 125 HB2 -0.04 -0.01 -0.03 -0.04 3.15 3.04 2gw3A1 PHE 125 HB3 -0.05 0.01 -0.10 -0.04 3.06 2.87 2gw3A1 PHE 125 HD2 -0.08 -0.02 -0.11 -0.04 7.28 7.04 2gw3A1 PHE 125 HE2 -0.49 -0.01 -0.11 -0.04 7.38 6.73 2gw3A1 PHE 125 HZ -0.44 0.05 -0.17 -0.04 7.32 6.72 2gw3A1 PRO 126 HA 0.05 0.16 0.45 -0.51 4.44 4.59 2gw3A1 PRO 126 HB2 0.03 -0.16 0.08 -0.04 2.28 2.20 2gw3A1 PRO 126 HB3 0.03 0.08 0.10 -0.04 2.02 2.19 2gw3A1 PRO 126 HG2 0.07 0.01 0.15 -0.04 2.03 2.22 2gw3A1 PRO 126 HG3 0.05 0.19 0.14 -0.04 2.03 2.37 2gw3A1 PRO 126 HD2 0.18 -0.10 0.21 -0.04 3.68 3.92 2gw3A1 PRO 126 HD3 0.11 0.30 0.26 -0.04 3.65 4.27 2gw3A1 PRO 127 HA 0.02 0.11 0.36 -0.51 4.44 4.42 2gw3A1 PRO 127 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 2gw3A1 PRO 127 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 2gw3A1 PRO 127 HG2 0.01 -0.01 0.08 -0.04 2.03 2.07 2gw3A1 PRO 127 HG3 0.02 0.06 0.09 -0.04 2.03 2.15 2gw3A1 PRO 127 HD2 0.03 0.06 0.23 -0.04 3.68 3.95 2gw3A1 PRO 127 HD3 0.04 0.19 0.22 -0.04 3.65 4.06 2gw3A1 ASN 128 H 0.00 0.05 -0.32 -0.55 8.53 7.71 2gw3A1 ASN 128 HA -0.03 0.27 0.76 -0.75 4.76 5.01 2gw3A1 ASN 128 HB2 -0.01 -0.04 0.00 -0.04 2.88 2.80 2gw3A1 ASN 128 HB3 -0.02 0.02 0.12 -0.04 2.79 2.87 2gw3A1 ASN 128 HD21 0.00 0.02 -0.05 -0.04 7.03 6.96 2gw3A1 ASN 128 HD22 0.00 -0.02 -0.02 -0.04 7.74 7.66 2gw3A1 GLY 129 H -0.02 0.42 -0.39 -0.55 8.43 7.89 2gw3A1 GLY 129 HA2 -0.08 0.15 0.45 -0.51 4.01 4.02 2gw3A1 GLY 129 HA3 -0.05 -0.01 0.30 -0.51 4.01 3.74 2gw3A1 PRO 130 HA -0.18 0.16 0.29 -0.51 4.44 4.20 2gw3A1 PRO 130 HB2 -0.36 -0.01 -0.13 -0.04 2.28 1.73 2gw3A1 PRO 130 HB3 -0.27 0.13 0.02 -0.04 2.02 1.86 2gw3A1 PRO 130 HG2 -1.07 -0.05 0.02 -0.04 2.03 0.89 2gw3A1 PRO 130 HG3 -0.86 0.10 0.01 -0.04 2.03 1.24 2gw3A1 PRO 130 HD2 -0.28 0.07 0.20 -0.04 3.68 3.63 2gw3A1 PRO 130 HD3 -0.23 0.22 0.16 -0.04 3.65 3.76 2gw3A1 VAL 131 H -0.28 0.12 -0.27 -0.55 8.24 7.26 2gw3A1 VAL 131 HA -0.27 0.04 0.61 -0.75 4.13 3.76 2gw3A1 VAL 131 HB -0.59 0.01 0.04 -0.04 2.12 1.55 2gw3A1 VAL 131 HG13 -0.94 0.03 -0.15 -0.04 0.97 -0.13 2gw3A1 VAL 131 HG23 -0.37 0.00 -0.06 -0.04 0.95 0.48 2gw3A1 MET 132 H -0.16 0.12 -0.14 -0.55 8.47 7.74 2gw3A1 MET 132 HA -0.07 0.11 0.46 -0.75 4.52 4.26 2gw3A1 MET 132 HB2 -0.04 0.11 -0.02 -0.04 2.15 2.16 2gw3A1 MET 132 HB3 -0.02 0.11 0.10 -0.04 2.03 2.18 2gw3A1 MET 132 HG2 -0.01 -0.13 -0.17 -0.04 2.63 2.29 2gw3A1 MET 132 HG3 0.04 0.04 -0.15 -0.04 2.56 2.45 2gw3A1 MET 132 HE3 0.06 0.06 -0.05 -0.04 2.10 2.13 2gw3A1 GLN 133 H -0.12 0.19 -0.51 -0.55 8.47 7.48 2gw3A1 GLN 133 HA -0.07 0.23 0.74 -0.75 4.36 4.51 2gw3A1 GLN 133 HB2 -0.09 -0.01 -0.17 -0.04 2.15 1.84 2gw3A1 GLN 133 HB3 -0.07 -0.05 0.02 -0.04 2.02 1.88 2gw3A1 GLN 133 HG2 -0.06 0.02 -0.23 -0.04 2.40 2.10 2gw3A1 GLN 133 HG3 -0.05 -0.00 -0.10 -0.04 2.39 2.20 2gw3A1 GLN 133 HE21 -0.02 -0.08 -0.01 -0.04 6.97 6.81 2gw3A1 GLN 133 HE22 -0.03 0.47 0.11 -0.04 7.69 8.19 2gw3A1 LYS 134 H -0.14 0.24 -0.49 -0.55 8.42 7.47 2gw3A1 LYS 134 HA -0.17 -0.15 0.33 -0.75 4.32 3.57 2gw3A1 LYS 134 HB2 -0.10 0.18 -0.30 -0.04 1.87 1.61 2gw3A1 LYS 134 HB3 -0.14 -0.05 0.11 -0.04 1.79 1.67 2gw3A1 LYS 134 HG2 -0.23 -0.13 -0.51 -0.04 1.46 0.54 2gw3A1 LYS 134 HG3 -0.15 0.12 -0.47 -0.04 1.46 0.93 2gw3A1 LYS 134 HD2 -0.14 -0.06 -0.12 -0.04 1.69 1.33 2gw3A1 LYS 134 HD3 -0.21 0.13 -0.25 -0.04 1.68 1.31 2gw3A1 LYS 134 HE2 -0.10 0.12 -0.21 -0.04 2.99 2.76 2gw3A1 LYS 134 HE3 -0.08 -0.01 -0.17 -0.04 2.99 2.69 2gw3A1 LYS 135 H -0.15 0.56 0.06 -0.55 8.42 8.33 2gw3A1 LYS 135 HA -0.09 0.27 0.84 -0.75 4.32 4.59 2gw3A1 LYS 135 HB2 -0.14 -0.10 0.05 -0.04 1.87 1.64 2gw3A1 LYS 135 HB3 -0.10 -0.09 0.17 -0.04 1.79 1.74 2gw3A1 LYS 135 HG2 -0.10 0.05 -0.40 -0.04 1.46 0.98 2gw3A1 LYS 135 HG3 -0.09 -0.02 -0.10 -0.04 1.46 1.20 2gw3A1 LYS 135 HD2 -0.06 -0.11 -0.01 -0.04 1.69 1.47 2gw3A1 LYS 135 HD3 -0.07 0.18 -0.14 -0.04 1.68 1.61 2gw3A1 LYS 135 HE2 -0.06 0.18 -0.07 -0.04 2.99 3.00 2gw3A1 LYS 135 HE3 -0.05 -0.06 -0.06 -0.04 2.99 2.78 2gw3A1 THR 136 H -0.15 0.05 -0.14 -0.55 8.28 7.48 2gw3A1 THR 136 HA -0.13 0.18 0.79 -0.75 4.39 4.48 2gw3A1 THR 136 HB -0.21 0.02 -0.03 -0.04 4.32 4.06 2gw3A1 THR 136 HG23 -0.16 0.01 -0.15 -0.04 1.22 0.87 2gw3A1 LEU 137 H -0.10 0.68 0.36 -0.55 8.37 8.77 2gw3A1 LEU 137 HA -0.03 0.20 0.89 -0.75 4.35 4.66 2gw3A1 LEU 137 HB2 -0.04 0.02 -0.04 -0.04 1.64 1.53 2gw3A1 LEU 137 HB3 -0.01 -0.01 -0.04 -0.04 1.64 1.54 2gw3A1 LEU 137 HG -0.06 -0.05 -0.41 -0.04 1.64 1.08 2gw3A1 LEU 137 HD13 -0.03 -0.02 -0.19 -0.04 0.93 0.65 2gw3A1 LEU 137 HD23 -0.02 0.04 -0.13 -0.04 0.89 0.74 2gw3A1 LYS 138 H -0.09 0.28 0.31 -0.55 8.42 8.37 2gw3A1 LYS 138 HA -0.01 0.02 0.38 -0.75 4.32 3.96 2gw3A1 LYS 138 HB2 0.12 0.11 0.20 -0.04 1.87 2.25 2gw3A1 LYS 138 HB3 0.06 0.20 -0.03 -0.04 1.79 1.98 2gw3A1 LYS 138 HG2 0.04 -0.11 -0.21 -0.04 1.46 1.14 2gw3A1 LYS 138 HG3 0.09 -0.07 -0.45 -0.04 1.46 0.98 2gw3A1 LYS 138 HD2 0.11 0.16 -0.03 -0.04 1.69 1.89 2gw3A1 LYS 138 HD3 0.08 0.00 -0.06 -0.04 1.68 1.65 2gw3A1 LYS 138 HE2 0.07 -0.05 -0.08 -0.04 2.99 2.89 2gw3A1 LYS 138 HE3 0.12 -0.05 -0.12 -0.04 2.99 2.90 2gw3A1 TRP 139 H 0.25 0.18 0.18 -0.55 7.97 8.03 2gw3A1 TRP 139 HA 0.08 0.11 0.92 -0.75 4.62 4.98 2gw3A1 TRP 139 HB2 0.06 0.01 0.10 -0.04 3.23 3.36 2gw3A1 TRP 139 HB3 0.01 0.18 0.05 -0.04 3.23 3.43 2gw3A1 TRP 139 HD1 0.12 -0.02 -0.06 -0.04 7.22 7.21 2gw3A1 TRP 139 HE1 0.17 0.37 -0.03 -0.04 10.20 10.67 2gw3A1 TRP 139 HE3 -0.02 0.08 -0.17 -0.04 7.59 7.44 2gw3A1 TRP 139 HZ2 0.39 0.06 -0.16 -0.04 7.44 7.69 2gw3A1 TRP 139 HZ3 -0.06 -0.04 -0.28 -0.04 7.13 6.72 2gw3A1 TRP 139 HH2 0.26 -0.02 -0.19 -0.04 7.19 7.19 2gw3A1 GLU 140 H 0.31 0.53 0.32 -0.55 8.60 9.21 2gw3A1 GLU 140 HA 0.16 0.05 0.65 -0.75 4.29 4.40 2gw3A1 GLU 140 HB2 0.13 0.02 0.14 -0.04 2.09 2.33 2gw3A1 GLU 140 HB3 0.09 0.01 0.15 -0.04 1.99 2.20 2gw3A1 GLU 140 HG2 0.26 -0.03 -0.05 -0.04 2.34 2.48 2gw3A1 GLU 140 HG3 0.09 -0.02 -0.04 -0.04 2.34 2.33 2gw3A1 ALA 141 H 0.09 0.03 0.18 -0.55 8.40 8.16 2gw3A1 ALA 141 HA 0.08 0.05 0.58 -0.75 4.34 4.29 2gw3A1 ALA 141 HB3 0.05 0.02 0.19 -0.04 1.41 1.63 2gw3A1 SER 142 H 0.05 0.56 0.40 -0.55 8.46 8.93 2gw3A1 SER 142 HA -0.01 0.16 0.79 -0.75 4.49 4.68 2gw3A1 SER 142 HB2 -0.11 -0.02 0.01 -0.04 3.95 3.80 2gw3A1 SER 142 HB3 -0.11 0.10 -0.27 -0.04 3.93 3.61 2gw3A1 THR 143 H 0.00 0.26 0.15 -0.55 8.28 8.14 2gw3A1 THR 143 HA 0.08 0.22 0.90 -0.75 4.39 4.83 2gw3A1 THR 143 HB 0.05 -0.02 0.14 -0.04 4.32 4.44 2gw3A1 THR 143 HG23 0.15 -0.00 -0.18 -0.04 1.22 1.15 2gw3A1 GLU 144 H 0.10 0.76 0.23 -0.55 8.60 9.14 2gw3A1 GLU 144 HA 0.01 0.15 0.70 -0.75 4.29 4.39 2gw3A1 GLU 144 HB2 0.12 -0.02 -0.04 -0.04 2.09 2.11 2gw3A1 GLU 144 HB3 0.10 0.03 0.14 -0.04 1.99 2.22 2gw3A1 GLU 144 HG2 -0.02 -0.00 -0.38 -0.04 2.34 1.89 2gw3A1 GLU 144 HG3 0.02 -0.01 -0.26 -0.04 2.34 2.05 2gw3A1 LYS 145 H -0.01 0.71 0.38 -0.55 8.42 8.94 2gw3A1 LYS 145 HA -0.34 0.20 0.95 -0.75 4.32 4.38 2gw3A1 LYS 145 HB2 0.00 0.04 0.30 -0.04 1.87 2.18 2gw3A1 LYS 145 HB3 -0.19 -0.00 0.07 -0.04 1.79 1.63 2gw3A1 LYS 145 HG2 0.18 -0.04 0.02 -0.04 1.46 1.58 2gw3A1 LYS 145 HG3 0.23 0.03 0.00 -0.04 1.46 1.68 2gw3A1 LYS 145 HD2 0.16 -0.10 -0.52 -0.04 1.69 1.19 2gw3A1 LYS 145 HD3 0.09 0.02 0.07 -0.04 1.68 1.83 2gw3A1 LYS 145 HE2 0.42 -0.03 -0.09 -0.04 2.99 3.25 2gw3A1 LYS 145 HE3 0.13 0.01 -0.03 -0.04 2.99 3.07 2gw3A1 MET 146 H -0.70 0.72 0.38 -0.55 8.47 8.32 2gw3A1 MET 146 HA -0.21 0.35 1.01 -0.75 4.52 4.92 2gw3A1 MET 146 HB2 -1.31 -0.03 0.03 -0.04 2.15 0.80 2gw3A1 MET 146 HB3 -0.45 0.01 -0.08 -0.04 2.03 1.46 2gw3A1 MET 146 HG2 -0.32 -0.06 -0.30 -0.04 2.63 1.91 2gw3A1 MET 146 HG3 -0.42 0.00 -0.20 -0.04 2.56 1.90 2gw3A1 MET 146 HE3 -0.12 -0.01 -0.17 -0.04 2.10 1.77 2gw3A1 TYR 147 H -0.28 0.72 0.46 -0.55 8.29 8.65 2gw3A1 TYR 147 HA -0.13 0.10 0.48 -0.75 4.56 4.26 2gw3A1 TYR 147 HB2 0.10 -0.05 0.11 -0.04 3.06 3.17 2gw3A1 TYR 147 HB3 -0.33 0.07 -0.23 -0.04 2.98 2.46 2gw3A1 TYR 147 HD2 -0.11 0.08 -0.24 -0.04 7.15 6.84 2gw3A1 TYR 147 HE2 -0.01 -0.03 -0.09 -0.04 6.85 6.67 2gw3A1 LEU 148 H 0.09 0.13 0.12 -0.55 8.37 8.17 2gw3A1 LEU 148 HA -0.18 0.29 0.69 -0.75 4.35 4.39 2gw3A1 LEU 148 HB2 0.02 -0.03 0.06 -0.04 1.64 1.64 2gw3A1 LEU 148 HB3 -0.04 -0.13 -0.20 -0.04 1.64 1.23 2gw3A1 LEU 148 HG -0.04 0.06 -0.10 -0.04 1.64 1.52 2gw3A1 LEU 148 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 2gw3A1 LEU 148 HD23 -0.13 0.02 -0.34 -0.04 0.89 0.40 2gw3A1 ARG 149 H -0.16 0.78 0.21 -0.55 8.46 8.74 2gw3A1 ARG 149 HA 0.02 0.12 0.85 -0.75 4.34 4.58 2gw3A1 ARG 149 HB2 -0.13 0.07 0.14 -0.04 1.90 1.94 2gw3A1 ARG 149 HB3 -0.02 -0.01 0.00 -0.04 1.80 1.73 2gw3A1 ARG 149 HG2 0.14 0.04 -0.13 -0.04 1.67 1.68 2gw3A1 ARG 149 HG3 -0.66 0.05 -0.20 -0.04 1.67 0.83 2gw3A1 ARG 149 HD2 0.16 -0.00 -0.08 -0.04 3.22 3.26 2gw3A1 ARG 149 HD3 -0.08 0.01 -0.06 -0.04 3.22 3.05 2gw3A1 ASP 150 H 0.01 0.19 0.07 -0.55 8.40 8.13 2gw3A1 ASP 150 HA 0.00 0.03 0.32 -0.75 4.63 4.23 2gw3A1 ASP 150 HB2 -0.00 -0.03 -0.07 -0.04 2.71 2.57 2gw3A1 ASP 150 HB3 -0.01 0.17 0.06 -0.04 2.70 2.87 2gw3A1 GLY 151 H -0.01 0.03 -0.36 -0.55 8.43 7.54 2gw3A1 GLY 151 HA2 -0.02 -0.01 0.21 -0.51 4.01 3.68 2gw3A1 GLY 151 HA3 -0.01 0.11 0.37 -0.51 4.01 3.97 2gw3A1 VAL 152 H -0.06 0.42 -0.46 -0.55 8.24 7.59 2gw3A1 VAL 152 HA -0.05 0.17 0.91 -0.75 4.13 4.41 2gw3A1 VAL 152 HB -0.06 0.04 0.10 -0.04 2.12 2.16 2gw3A1 VAL 152 HG13 -0.02 0.03 -0.08 -0.04 0.97 0.87 2gw3A1 VAL 152 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.86 2gw3A1 LEU 153 H -0.21 0.22 0.22 -0.55 8.37 8.05 2gw3A1 LEU 153 HA -0.22 0.07 0.42 -0.75 4.35 3.86 2gw3A1 LEU 153 HB2 -0.64 0.01 0.10 -0.04 1.64 1.07 2gw3A1 LEU 153 HB3 -0.45 0.01 0.18 -0.04 1.64 1.34 2gw3A1 LEU 153 HG -0.11 0.01 -0.26 -0.04 1.64 1.24 2gw3A1 LEU 153 HD13 -0.19 0.02 -0.13 -0.04 0.93 0.59 2gw3A1 LEU 153 HD23 -0.68 -0.01 -0.08 -0.04 0.89 0.08 2gw3A1 THR 154 H -0.29 0.69 0.51 -0.55 8.28 8.64 2gw3A1 THR 154 HA -0.08 0.30 1.16 -0.75 4.39 5.02 2gw3A1 THR 154 HB -0.88 0.00 0.12 -0.04 4.32 3.52 2gw3A1 THR 154 HG23 -0.19 -0.02 -0.13 -0.04 1.22 0.84 2gw3A1 GLY 155 H -0.02 0.64 0.36 -0.55 8.43 8.87 2gw3A1 GLY 155 HA2 -0.01 0.41 1.02 -0.51 4.01 4.93 2gw3A1 GLY 155 HA3 0.12 -0.05 0.28 -0.51 4.01 3.84 2gw3A1 ASP 156 H 0.09 0.65 0.35 -0.55 8.40 8.94 2gw3A1 ASP 156 HA 0.05 0.35 1.12 -0.75 4.63 5.39 2gw3A1 ASP 156 HB2 0.14 -0.00 0.19 -0.04 2.71 3.00 2gw3A1 ASP 156 HB3 0.07 -0.01 0.07 -0.04 2.70 2.78 2gw3A1 ILE 157 H 0.01 0.58 0.37 -0.55 8.25 8.67 2gw3A1 ILE 157 HA -0.04 0.25 1.15 -0.75 4.18 4.78 2gw3A1 ILE 157 HB -0.36 -0.07 -0.09 -0.04 1.89 1.32 2gw3A1 ILE 157 HG12 -0.04 0.02 -0.39 -0.04 1.49 1.03 2gw3A1 ILE 157 HG13 -0.02 0.01 -0.43 -0.04 1.21 0.74 2gw3A1 ILE 157 HG23 -0.19 0.07 -0.28 -0.04 0.93 0.49 2gw3A1 ILE 157 HD13 -0.21 0.01 -0.20 -0.04 0.88 0.43 2gw3A1 THR 158 H -0.06 0.26 0.17 -0.55 8.28 8.10 2gw3A1 THR 158 HA -0.06 0.10 0.78 -0.75 4.39 4.45 2gw3A1 THR 158 HB -0.04 -0.01 0.28 -0.04 4.32 4.52 2gw3A1 THR 158 HG23 -0.03 0.00 -0.03 -0.04 1.22 1.13 2gw3A1 MET 159 H -0.18 0.58 0.33 -0.55 8.47 8.65 2gw3A1 MET 159 HA -0.15 0.20 0.88 -0.75 4.52 4.69 2gw3A1 MET 159 HB2 -0.43 0.12 0.05 -0.04 2.15 1.84 2gw3A1 MET 159 HB3 -0.36 -0.05 -0.01 -0.04 2.03 1.57 2gw3A1 MET 159 HG2 -0.84 -0.08 -0.31 -0.04 2.63 1.35 2gw3A1 MET 159 HG3 -2.69 -0.01 -0.14 -0.04 2.56 -0.32 2gw3A1 MET 159 HE3 -1.31 0.00 -0.10 -0.04 2.10 0.65 2gw3A1 ALA 160 H 0.28 0.28 0.19 -0.55 8.40 8.60 2gw3A1 ALA 160 HA 0.19 0.16 0.75 -0.75 4.34 4.68 2gw3A1 ALA 160 HB3 0.13 0.01 -0.11 -0.04 1.41 1.40 2gw3A1 LEU 161 H 0.12 0.71 0.31 -0.55 8.37 8.96 2gw3A1 LEU 161 HA -0.15 0.24 1.04 -0.75 4.35 4.73 2gw3A1 LEU 161 HB2 0.07 0.01 0.14 -0.04 1.64 1.82 2gw3A1 LEU 161 HB3 -0.18 0.02 -0.06 -0.04 1.64 1.38 2gw3A1 LEU 161 HG -1.68 -0.02 -0.17 -0.04 1.64 -0.27 2gw3A1 LEU 161 HD13 -0.15 -0.01 -0.17 -0.04 0.93 0.56 2gw3A1 LEU 161 HD23 -1.26 0.02 -0.28 -0.04 0.89 -0.67 2gw3A1 LEU 162 H -0.02 0.62 0.34 -0.55 8.37 8.77 2gw3A1 LEU 162 HA -0.46 0.14 0.72 -0.75 4.35 4.01 2gw3A1 LEU 162 HB2 0.01 0.00 0.04 -0.04 1.64 1.65 2gw3A1 LEU 162 HB3 -0.03 -0.08 0.15 -0.04 1.64 1.64 2gw3A1 LEU 162 HG -0.12 0.08 -0.22 -0.04 1.64 1.34 2gw3A1 LEU 162 HD13 -0.29 0.02 -0.03 -0.04 0.93 0.58 2gw3A1 LEU 162 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2gw3A1 LEU 163 H -0.21 0.76 0.37 -0.55 8.37 8.75 2gw3A1 LEU 163 HA -0.10 0.12 1.05 -0.75 4.35 4.66 2gw3A1 LEU 163 HB2 -0.09 0.02 -0.04 -0.04 1.64 1.49 2gw3A1 LEU 163 HB3 -0.10 0.07 0.11 -0.04 1.64 1.68 2gw3A1 LEU 163 HG -0.02 0.03 -0.22 -0.04 1.64 1.39 2gw3A1 LEU 163 HD13 -0.12 -0.02 -0.14 -0.04 0.93 0.61 2gw3A1 LEU 163 HD23 -0.11 -0.03 -0.30 -0.04 0.89 0.41 2gw3A1 LYS 164 H -0.08 0.57 0.25 -0.55 8.42 8.61 2gw3A1 LYS 164 HA -0.05 -0.01 0.45 -0.75 4.32 3.97 2gw3A1 LYS 164 HB2 -0.05 0.02 0.12 -0.04 1.87 1.91 2gw3A1 LYS 164 HB3 -0.04 -0.02 0.06 -0.04 1.79 1.75 2gw3A1 LYS 164 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.36 2gw3A1 LYS 164 HG3 -0.05 0.11 -0.02 -0.04 1.46 1.46 2gw3A1 LYS 164 HD2 -0.04 0.03 0.04 -0.04 1.69 1.68 2gw3A1 LYS 164 HD3 -0.03 -0.05 0.02 -0.04 1.68 1.58 2gw3A1 LYS 164 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.88 2gw3A1 LYS 164 HE3 -0.03 0.11 0.01 -0.04 2.99 3.04 2gw3A1 GLY 165 H -0.03 0.12 0.19 -0.55 8.43 8.16 2gw3A1 GLY 165 HA2 -0.02 0.00 0.33 -0.51 4.01 3.81 2gw3A1 GLY 165 HA3 -0.03 0.16 0.61 -0.51 4.01 4.24 2gw3A1 ASP 166 H -0.05 0.14 -0.08 -0.55 8.40 7.87 2gw3A1 ASP 166 HA -0.07 0.03 0.33 -0.75 4.63 4.16 2gw3A1 ASP 166 HB2 -0.01 -0.08 -0.10 -0.04 2.71 2.48 2gw3A1 ASP 166 HB3 -0.01 0.17 -0.01 -0.04 2.70 2.81 2gw3A1 VAL 167 H -0.11 0.29 -0.07 -0.55 8.24 7.80 2gw3A1 VAL 167 HA 0.01 0.16 0.80 -0.75 4.13 4.35 2gw3A1 VAL 167 HB 0.02 -0.01 0.08 -0.04 2.12 2.17 2gw3A1 VAL 167 HG13 0.00 0.05 -0.19 -0.04 0.97 0.80 2gw3A1 VAL 167 HG23 -0.04 -0.00 -0.20 -0.04 0.95 0.67 2gw3A1 HIS 168 H 0.14 0.17 0.17 -0.55 8.41 8.35 2gw3A1 HIS 168 HA 0.07 0.33 1.15 -0.75 4.63 5.43 2gw3A1 HIS 168 HB2 0.06 -0.01 0.03 -0.04 3.26 3.30 2gw3A1 HIS 168 HB3 0.07 -0.04 -0.07 -0.04 3.20 3.12 2gw3A1 HIS 168 HD2 0.06 -0.03 -0.41 -0.04 6.97 6.54 2gw3A1 HIS 168 HE1 0.03 0.03 -0.12 -0.04 7.75 7.64 2gw3A1 TYR 169 H 0.24 0.55 0.26 -0.55 8.29 8.80 2gw3A1 TYR 169 HA 0.10 0.09 0.81 -0.75 4.56 4.81 2gw3A1 TYR 169 HB2 0.03 0.06 -0.13 -0.04 3.06 2.98 2gw3A1 TYR 169 HB3 0.02 0.02 0.14 -0.04 2.98 3.12 2gw3A1 TYR 169 HD2 0.06 0.03 -0.01 -0.04 7.15 7.19 2gw3A1 TYR 169 HE2 0.03 -0.05 -0.04 -0.04 6.85 6.75 2gw3A1 ARG 170 H 0.08 0.15 0.18 -0.55 8.46 8.32 2gw3A1 ARG 170 HA 0.03 0.22 0.80 -0.75 4.34 4.63 2gw3A1 ARG 170 HB2 0.02 -0.05 0.16 -0.04 1.90 1.99 2gw3A1 ARG 170 HB3 -0.01 0.08 0.03 -0.04 1.80 1.86 2gw3A1 ARG 170 HG2 0.08 -0.11 -0.09 -0.04 1.67 1.51 2gw3A1 ARG 170 HG3 0.04 0.01 0.01 -0.04 1.67 1.69 2gw3A1 ARG 170 HD2 0.02 0.32 0.03 -0.04 3.22 3.55 2gw3A1 ARG 170 HD3 0.01 -0.03 -0.08 -0.04 3.22 3.08 2gw3A1 CYS 171 H -0.01 0.73 0.28 -0.55 8.50 8.95 2gw3A1 CYS 171 HA -0.25 0.26 0.78 -0.75 4.58 4.61 2gw3A1 CYS 171 HB2 -0.42 -0.03 -0.24 -0.04 2.97 2.24 2gw3A1 CYS 171 HB3 0.13 -0.05 -0.10 -0.04 2.97 2.91 2gw3A1 ASP 172 H -0.10 0.63 0.30 -0.55 8.40 8.68 2gw3A1 ASP 172 HA -0.04 0.24 1.15 -0.75 4.63 5.23 2gw3A1 ASP 172 HB2 -0.03 -0.00 0.22 -0.04 2.71 2.85 2gw3A1 ASP 172 HB3 -0.00 0.04 0.02 -0.04 2.70 2.72 2gw3A1 PHE 173 H 0.06 0.56 0.41 -0.55 8.34 8.80 2gw3A1 PHE 173 HA -0.16 0.37 1.10 -0.75 4.62 5.18 2gw3A1 PHE 173 HB2 -0.18 -0.08 0.15 -0.04 3.15 3.00 2gw3A1 PHE 173 HB3 -0.20 0.05 -0.12 -0.04 3.06 2.76 2gw3A1 PHE 173 HD2 -0.29 -0.03 -0.36 -0.04 7.28 6.55 2gw3A1 PHE 173 HE2 -0.40 -0.02 -0.18 -0.04 7.38 6.74 2gw3A1 PHE 173 HZ -0.82 -0.02 -0.16 -0.04 7.32 6.28 2gw3A1 ARG 174 H -0.08 0.52 0.36 -0.55 8.46 8.70 2gw3A1 ARG 174 HA -0.01 0.29 0.86 -0.75 4.34 4.72 2gw3A1 ARG 174 HB2 -0.00 0.01 0.08 -0.04 1.90 1.94 2gw3A1 ARG 174 HB3 -0.05 -0.07 0.17 -0.04 1.80 1.82 2gw3A1 ARG 174 HG2 -0.07 -0.03 -0.34 -0.04 1.67 1.18 2gw3A1 ARG 174 HG3 -0.05 0.07 -0.05 -0.04 1.67 1.59 2gw3A1 ARG 174 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.07 2gw3A1 ARG 174 HD3 -0.04 0.01 -0.09 -0.04 3.22 3.05 2gw3A1 THR 175 H -0.11 0.62 0.33 -0.55 8.28 8.57 2gw3A1 THR 175 HA -0.21 0.35 1.29 -0.75 4.39 5.06 2gw3A1 THR 175 HB -0.44 -0.10 0.10 -0.04 4.32 3.84 2gw3A1 THR 175 HG23 -0.89 0.02 -0.17 -0.04 1.22 0.14 2gw3A1 THR 176 H -0.15 0.61 0.42 -0.55 8.28 8.62 2gw3A1 THR 176 HA -0.13 0.30 1.13 -0.75 4.39 4.94 2gw3A1 THR 176 HB -0.03 0.06 0.01 -0.04 4.32 4.32 2gw3A1 THR 176 HG23 -0.08 -0.01 -0.11 -0.04 1.22 0.98 2gw3A1 TYR 177 H 0.14 0.76 0.30 -0.55 8.29 8.94 2gw3A1 TYR 177 HA 0.39 0.22 1.02 -0.75 4.56 5.43 2gw3A1 TYR 177 HB2 -0.03 -0.03 0.07 -0.04 3.06 3.03 2gw3A1 TYR 177 HB3 0.45 -0.02 -0.06 -0.04 2.98 3.32 2gw3A1 TYR 177 HD2 0.29 0.07 -0.24 -0.04 7.15 7.24 2gw3A1 TYR 177 HE2 -0.18 -0.02 -0.18 -0.04 6.85 6.44 2gw3A1 LYS 178 H 0.45 0.75 0.33 -0.55 8.42 9.40 2gw3A1 LYS 178 HA 0.26 0.12 1.04 -0.75 4.32 4.99 2gw3A1 LYS 178 HB2 0.14 -0.05 0.13 -0.04 1.87 2.05 2gw3A1 LYS 178 HB3 0.11 0.07 0.02 -0.04 1.79 1.95 2gw3A1 LYS 178 HG2 0.08 0.05 -0.13 -0.04 1.46 1.42 2gw3A1 LYS 178 HG3 0.12 -0.08 -0.52 -0.04 1.46 0.93 2gw3A1 LYS 178 HD2 0.05 -0.02 -0.10 -0.04 1.69 1.59 2gw3A1 LYS 178 HD3 0.04 0.02 -0.06 -0.04 1.68 1.63 2gw3A1 LYS 178 HE2 0.02 0.02 -0.09 -0.04 2.99 2.90 2gw3A1 LYS 178 HE3 0.03 -0.02 -0.14 -0.04 2.99 2.82 2gw3A1 SER 179 H 0.33 0.14 0.16 -0.55 8.46 8.54 2gw3A1 SER 179 HA 0.09 0.11 0.76 -0.75 4.49 4.69 2gw3A1 SER 179 HB2 -0.79 0.01 0.08 -0.04 3.95 3.21 2gw3A1 SER 179 HB3 -0.25 0.03 0.11 -0.04 3.93 3.79 2gw3A1 ARG 180 H -0.04 0.72 0.40 -0.55 8.46 8.99 2gw3A1 ARG 180 HA -0.01 0.13 0.78 -0.75 4.34 4.50 2gw3A1 ARG 180 HB2 -0.03 0.21 -0.12 -0.04 1.90 1.91 2gw3A1 ARG 180 HB3 -0.02 -0.08 0.07 -0.04 1.80 1.72 2gw3A1 ARG 180 HG2 0.01 -0.02 -0.05 -0.04 1.67 1.56 2gw3A1 ARG 180 HG3 0.02 0.00 -0.16 -0.04 1.67 1.49 2gw3A1 ARG 180 HD2 -0.01 -0.05 -0.01 -0.04 3.22 3.10 2gw3A1 ARG 180 HD3 -0.00 -0.06 -0.05 -0.04 3.22 3.06 2gw3A1 GLN 181 H -0.13 0.04 -0.00 -0.55 8.47 7.83 2gw3A1 GLN 181 HA -0.07 0.04 0.61 -0.75 4.36 4.19 2gw3A1 GLN 181 HB2 -0.17 -0.07 -0.07 -0.04 2.15 1.80 2gw3A1 GLN 181 HB3 -0.19 -0.00 0.00 -0.04 2.02 1.79 2gw3A1 GLN 181 HG2 -0.08 0.33 0.03 -0.04 2.40 2.63 2gw3A1 GLN 181 HG3 -0.07 0.15 -0.11 -0.04 2.39 2.31 2gw3A1 GLN 181 HE21 -0.01 -0.07 -0.02 -0.04 6.97 6.83 2gw3A1 GLN 181 HE22 -0.03 0.07 0.03 -0.04 7.69 7.72 2gw3A1 GLU 182 H -0.04 0.09 0.15 -0.55 8.60 8.25 2gw3A1 GLU 182 HA -0.04 0.10 0.53 -0.75 4.29 4.12 2gw3A1 GLU 182 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.07 2gw3A1 GLU 182 HB3 -0.02 0.04 0.09 -0.04 1.99 2.05 2gw3A1 GLU 182 HG2 -0.03 0.04 -0.06 -0.04 2.34 2.25 2gw3A1 GLU 182 HG3 -0.02 -0.01 -0.00 -0.04 2.34 2.27 2gw3A1 GLY 183 H -0.03 0.11 0.15 -0.55 8.43 8.11 2gw3A1 GLY 183 HA2 -0.03 -0.00 0.29 -0.51 4.01 3.76 2gw3A1 GLY 183 HA3 -0.03 0.05 0.36 -0.51 4.01 3.88 2gw3A1 VAL 184 H -0.08 0.10 -0.27 -0.55 8.24 7.45 2gw3A1 VAL 184 HA -0.11 0.11 0.36 -0.75 4.13 3.74 2gw3A1 VAL 184 HB -0.17 -0.06 -0.01 -0.04 2.12 1.84 2gw3A1 VAL 184 HG13 -0.38 -0.01 -0.26 -0.04 0.97 0.28 2gw3A1 VAL 184 HG23 -0.29 0.04 -0.20 -0.04 0.95 0.47 2gw3A1 LYS 185 H -0.08 0.16 0.13 -0.55 8.42 8.07 2gw3A1 LYS 185 HA -0.02 0.07 0.64 -0.75 4.32 4.24 2gw3A1 LYS 185 HB2 -0.04 0.05 0.09 -0.04 1.87 1.93 2gw3A1 LYS 185 HB3 -0.05 -0.05 0.11 -0.04 1.79 1.75 2gw3A1 LYS 185 HG2 -0.03 0.09 -0.28 -0.04 1.46 1.20 2gw3A1 LYS 185 HG3 -0.02 -0.02 0.01 -0.04 1.46 1.39 2gw3A1 LYS 185 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2gw3A1 LYS 185 HD3 -0.03 -0.03 -0.04 -0.04 1.68 1.54 2gw3A1 LYS 185 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.92 2gw3A1 LYS 185 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 2gw3A1 LEU 186 H -0.00 0.11 0.12 -0.55 8.37 8.06 2gw3A1 LEU 186 HA 0.03 0.10 0.49 -0.75 4.35 4.21 2gw3A1 LEU 186 HB2 -0.01 -0.05 0.04 -0.04 1.64 1.58 2gw3A1 LEU 186 HB3 -0.03 0.06 0.00 -0.04 1.64 1.63 2gw3A1 LEU 186 HG 0.02 0.04 0.05 -0.04 1.64 1.71 2gw3A1 LEU 186 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 2gw3A1 LEU 186 HD23 0.12 -0.01 -0.13 -0.04 0.89 0.83 2gw3A1 PRO 187 HA -0.05 0.08 0.60 -0.51 4.44 4.56 2gw3A1 PRO 187 HB2 -0.11 0.12 0.03 -0.04 2.28 2.28 2gw3A1 PRO 187 HB3 -0.16 0.25 0.09 -0.04 2.02 2.15 2gw3A1 PRO 187 HG2 0.03 0.02 -0.09 -0.04 2.03 1.94 2gw3A1 PRO 187 HG3 -0.02 -0.04 0.00 -0.04 2.03 1.93 2gw3A1 PRO 187 HD2 -0.12 0.01 0.15 -0.04 3.68 3.67 2gw3A1 PRO 187 HD3 -0.07 0.14 0.11 -0.04 3.65 3.79 2gw3A1 GLY 188 H 0.02 0.10 0.12 -0.55 8.43 8.12 2gw3A1 GLY 188 HA2 0.07 0.10 0.70 -0.51 4.01 4.37 2gw3A1 GLY 188 HA3 0.07 0.01 0.37 -0.51 4.01 3.95 2gw3A1 TYR 189 H 0.19 0.03 0.18 -0.55 8.29 8.15 2gw3A1 TYR 189 HA -0.03 0.32 0.63 -0.75 4.56 4.73 2gw3A1 TYR 189 HB2 -0.02 -0.08 0.22 -0.04 3.06 3.13 2gw3A1 TYR 189 HB3 -0.05 -0.03 0.16 -0.04 2.98 3.01 2gw3A1 TYR 189 HD2 -0.21 -0.05 -0.09 -0.04 7.15 6.76 2gw3A1 TYR 189 HE2 -0.38 -0.04 -0.06 -0.04 6.85 6.33 2gw3A1 HIS 190 H -0.70 0.57 0.46 -0.55 8.41 8.20 2gw3A1 HIS 190 HA -0.43 0.08 0.61 -0.75 4.63 4.13 2gw3A1 HIS 190 HB2 -0.13 0.06 0.27 -0.04 3.26 3.42 2gw3A1 HIS 190 HB3 -0.08 0.07 -0.17 -0.04 3.20 2.98 2gw3A1 HIS 190 HD2 -0.20 0.11 -0.03 -0.04 6.97 6.81 2gw3A1 HIS 190 HE1 -0.04 -0.06 -0.10 -0.04 7.75 7.50 2gw3A1 PHE 191 H -0.07 0.60 0.44 -0.55 8.34 8.75 2gw3A1 PHE 191 HA -0.31 0.37 1.24 -0.75 4.62 5.16 2gw3A1 PHE 191 HB2 -1.19 -0.10 0.01 -0.04 3.15 1.83 2gw3A1 PHE 191 HB3 -0.30 -0.00 0.01 -0.04 3.06 2.73 2gw3A1 PHE 191 HD2 -0.10 0.07 -0.15 -0.04 7.28 7.06 2gw3A1 PHE 191 HE2 0.15 0.09 -0.22 -0.04 7.38 7.35 2gw3A1 PHE 191 HZ 0.20 0.00 -0.10 -0.04 7.32 7.37 2gw3A1 VAL 192 H -0.07 0.54 0.28 -0.55 8.24 8.45 2gw3A1 VAL 192 HA -0.18 0.23 0.90 -0.75 4.13 4.33 2gw3A1 VAL 192 HB -0.14 -0.09 0.06 -0.04 2.12 1.91 2gw3A1 VAL 192 HG13 -0.47 0.03 -0.29 -0.04 0.97 0.19 2gw3A1 VAL 192 HG23 -0.13 -0.01 -0.23 -0.04 0.95 0.55 2gw3A1 ASP 193 H -0.01 0.68 0.31 -0.55 8.40 8.83 2gw3A1 ASP 193 HA 0.02 0.16 0.94 -0.75 4.63 4.99 2gw3A1 ASP 193 HB2 -0.05 -0.00 0.21 -0.04 2.71 2.83 2gw3A1 ASP 193 HB3 -0.05 0.04 0.08 -0.04 2.70 2.73 2gw3A1 HIS 194 H 0.07 0.67 0.47 -0.55 8.41 9.07 2gw3A1 HIS 194 HA -0.05 0.36 1.14 -0.75 4.63 5.32 2gw3A1 HIS 194 HB2 -0.08 -0.11 -0.01 -0.04 3.26 3.02 2gw3A1 HIS 194 HB3 -0.06 -0.02 -0.05 -0.04 3.20 3.03 2gw3A1 HIS 194 HD2 -0.08 -0.05 -0.18 -0.04 6.97 6.61 2gw3A1 HIS 194 HE1 -0.10 0.02 -0.20 -0.04 7.75 7.43 2gw3A1 CYS 195 H 0.10 0.58 0.24 -0.55 8.50 8.87 2gw3A1 CYS 195 HA 0.10 0.05 0.55 -0.75 4.58 4.52 2gw3A1 CYS 195 HB2 0.07 0.03 0.03 -0.04 2.97 3.06 2gw3A1 CYS 195 HB3 0.14 -0.02 0.15 -0.04 2.97 3.20 2gw3A1 ILE 196 H 0.12 0.20 0.06 -0.55 8.25 8.09 2gw3A1 ILE 196 HA 0.13 0.33 1.12 -0.75 4.18 5.00 2gw3A1 ILE 196 HB 0.04 -0.00 -0.06 -0.04 1.89 1.83 2gw3A1 ILE 196 HG12 0.22 -0.07 -0.20 -0.04 1.49 1.40 2gw3A1 ILE 196 HG13 0.13 0.16 -0.02 -0.04 1.21 1.44 2gw3A1 ILE 196 HG23 0.13 -0.02 -0.07 -0.04 0.93 0.93 2gw3A1 ILE 196 HD13 0.13 -0.01 -0.32 -0.04 0.88 0.65 2gw3A1 SER 197 H 0.21 0.75 0.36 -0.55 8.46 9.24 2gw3A1 SER 197 HA 0.20 0.10 0.84 -0.75 4.49 4.88 2gw3A1 SER 197 HB2 0.23 -0.03 -0.05 -0.04 3.95 4.06 2gw3A1 SER 197 HB3 0.14 0.08 -0.12 -0.04 3.93 3.99 2gw3A1 ILE 198 H 0.16 0.19 0.14 -0.55 8.25 8.19 2gw3A1 ILE 198 HA 0.14 0.14 0.83 -0.75 4.18 4.54 2gw3A1 ILE 198 HB 0.14 0.03 0.17 -0.04 1.89 2.19 2gw3A1 ILE 198 HG12 0.19 0.03 -0.05 -0.04 1.49 1.62 2gw3A1 ILE 198 HG13 0.22 -0.07 -0.06 -0.04 1.21 1.26 2gw3A1 ILE 198 HG23 0.12 0.00 -0.15 -0.04 0.93 0.86 2gw3A1 ILE 198 HD13 0.19 -0.00 -0.11 -0.04 0.88 0.92 2gw3A1 LEU 199 H 0.09 0.54 0.30 -0.55 8.37 8.75 2gw3A1 LEU 199 HA 0.03 0.06 0.49 -0.75 4.35 4.18 2gw3A1 LEU 199 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 2gw3A1 LEU 199 HB3 -0.02 -0.03 -0.01 -0.04 1.64 1.54 2gw3A1 LEU 199 HG 0.09 0.05 -0.12 -0.04 1.64 1.63 2gw3A1 LEU 199 HD13 -0.08 -0.01 -0.09 -0.04 0.93 0.70 2gw3A1 LEU 199 HD23 -0.05 -0.01 -0.13 -0.04 0.89 0.66 2gw3A1 ARG 200 H 0.03 0.32 0.21 -0.55 8.46 8.47 2gw3A1 ARG 200 HA -0.05 0.14 0.37 -0.75 4.34 4.04 2gw3A1 ARG 200 HB2 -0.12 -0.02 0.10 -0.04 1.90 1.81 2gw3A1 ARG 200 HB3 -0.07 0.18 0.13 -0.04 1.80 2.00 2gw3A1 ARG 200 HG2 -0.03 -0.09 -0.22 -0.04 1.67 1.30 2gw3A1 ARG 200 HG3 -0.05 -0.05 -0.14 -0.04 1.67 1.39 2gw3A1 ARG 200 HD2 -0.07 -0.00 -0.06 -0.04 3.22 3.04 2gw3A1 ARG 200 HD3 -0.05 0.06 -0.08 -0.04 3.22 3.10 2gw3A1 HIS 201 H -0.44 0.37 0.24 -0.55 8.41 8.03 2gw3A1 HIS 201 HA -0.20 0.22 0.79 -0.75 4.63 4.70 2gw3A1 HIS 201 HB2 -0.57 -0.02 0.17 -0.04 3.26 2.80 2gw3A1 HIS 201 HB3 -0.26 0.01 -0.10 -0.04 3.20 2.80 2gw3A1 HIS 201 HD2 -0.11 -0.01 -0.19 -0.04 6.97 6.61 2gw3A1 HIS 201 HE1 -0.31 0.02 -0.06 -0.04 7.75 7.35 2gw3A1 ASP 202 H -0.15 0.32 0.30 -0.55 8.40 8.32 2gw3A1 ASP 202 HA -0.20 0.21 0.78 -0.75 4.63 4.67 2gw3A1 ASP 202 HB2 -0.09 -0.04 0.22 -0.04 2.71 2.76 2gw3A1 ASP 202 HB3 -0.10 0.10 0.14 -0.04 2.70 2.79 2gw3A1 LYS 203 H -0.10 0.14 0.18 -0.55 8.42 8.08 2gw3A1 LYS 203 HA -0.07 0.15 0.35 -0.75 4.32 3.99 2gw3A1 LYS 203 HB2 -0.06 0.02 0.18 -0.04 1.87 1.97 2gw3A1 LYS 203 HB3 -0.04 -0.08 0.17 -0.04 1.79 1.80 2gw3A1 LYS 203 HG2 -0.02 0.00 0.01 -0.04 1.46 1.41 2gw3A1 LYS 203 HG3 -0.01 0.05 -0.21 -0.04 1.46 1.25 2gw3A1 LYS 203 HD2 -0.01 0.03 0.11 -0.04 1.69 1.78 2gw3A1 LYS 203 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.65 2gw3A1 LYS 203 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.93 2gw3A1 LYS 203 HE3 0.01 0.03 -0.02 -0.04 2.99 2.96 2gw3A1 ASP 204 H -0.03 -0.01 -0.08 -0.55 8.40 7.73 2gw3A1 ASP 204 HA 0.10 0.32 0.74 -0.75 4.63 5.04 2gw3A1 ASP 204 HB2 0.00 -0.11 0.06 -0.04 2.71 2.63 2gw3A1 ASP 204 HB3 0.01 0.05 0.17 -0.04 2.70 2.88 2gw3A1 TYR 205 H -0.14 0.36 -0.43 -0.55 8.29 7.54 2gw3A1 TYR 205 HA -0.15 0.06 0.24 -0.75 4.56 3.95 2gw3A1 TYR 205 HB2 -0.13 0.27 -0.02 -0.04 3.06 3.14 2gw3A1 TYR 205 HB3 -0.59 -0.06 0.13 -0.04 2.98 2.42 2gw3A1 TYR 205 HD2 -0.37 -0.03 -0.21 -0.04 7.15 6.51 2gw3A1 TYR 205 HE2 -0.38 0.04 -0.03 -0.04 6.85 6.44 2gw3A1 ASN 206 H -0.01 -0.04 -0.27 -0.55 8.53 7.67 2gw3A1 ASN 206 HA 0.05 0.11 0.52 -0.75 4.76 4.68 2gw3A1 ASN 206 HB2 -0.01 -0.09 0.06 -0.04 2.88 2.80 2gw3A1 ASN 206 HB3 0.01 0.08 0.07 -0.04 2.79 2.91 2gw3A1 ASN 206 HD21 0.01 0.05 -0.02 -0.04 7.03 7.03 2gw3A1 ASN 206 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.68 2gw3A1 GLU 207 H -0.07 -0.07 -0.12 -0.55 8.60 7.80 2gw3A1 GLU 207 HA -0.04 0.49 1.01 -0.75 4.29 4.99 2gw3A1 GLU 207 HB2 -0.06 -0.17 0.13 -0.04 2.09 1.95 2gw3A1 GLU 207 HB3 -0.05 0.07 0.00 -0.04 1.99 1.97 2gw3A1 GLU 207 HG2 -0.02 0.16 -0.01 -0.04 2.34 2.42 2gw3A1 GLU 207 HG3 -0.02 -0.13 -0.27 -0.04 2.34 1.87 2gw3A1 VAL 208 H -0.07 0.66 0.31 -0.55 8.24 8.58 2gw3A1 VAL 208 HA -0.08 0.21 1.10 -0.75 4.13 4.60 2gw3A1 VAL 208 HB -0.18 -0.01 0.02 -0.04 2.12 1.91 2gw3A1 VAL 208 HG13 -0.03 -0.00 -0.20 -0.04 0.97 0.70 2gw3A1 VAL 208 HG23 -0.64 -0.00 -0.23 -0.04 0.95 0.03 2gw3A1 LYS 209 H -0.01 0.70 0.38 -0.55 8.42 8.94 2gw3A1 LYS 209 HA -0.00 0.27 1.06 -0.75 4.32 4.89 2gw3A1 LYS 209 HB2 -0.02 -0.01 0.06 -0.04 1.87 1.85 2gw3A1 LYS 209 HB3 -0.00 -0.16 0.25 -0.04 1.79 1.84 2gw3A1 LYS 209 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 2gw3A1 LYS 209 HG3 0.03 0.03 -0.15 -0.04 1.46 1.33 2gw3A1 LYS 209 HD2 0.00 0.16 0.01 -0.04 1.69 1.82 2gw3A1 LYS 209 HD3 -0.01 -0.04 0.00 -0.04 1.68 1.59 2gw3A1 LYS 209 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2gw3A1 LYS 209 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 2gw3A1 LEU 210 H 0.04 0.71 0.41 -0.55 8.37 8.98 2gw3A1 LEU 210 HA 0.14 0.20 1.11 -0.75 4.35 5.05 2gw3A1 LEU 210 HB2 0.13 -0.05 -0.11 -0.04 1.64 1.57 2gw3A1 LEU 210 HB3 0.09 -0.01 0.02 -0.04 1.64 1.70 2gw3A1 LEU 210 HG 0.17 0.06 -0.13 -0.04 1.64 1.71 2gw3A1 LEU 210 HD13 0.27 0.01 -0.18 -0.04 0.93 0.98 2gw3A1 LEU 210 HD23 0.32 0.02 -0.14 -0.04 0.89 1.04 2gw3A1 TYR 211 H 0.21 0.54 0.41 -0.55 8.29 8.90 2gw3A1 TYR 211 HA 0.01 0.32 1.04 -0.75 4.56 5.17 2gw3A1 TYR 211 HB2 0.01 -0.03 -0.08 -0.04 3.06 2.92 2gw3A1 TYR 211 HB3 0.04 -0.03 0.08 -0.04 2.98 3.03 2gw3A1 TYR 211 HD2 0.01 -0.04 -0.13 -0.04 7.15 6.95 2gw3A1 TYR 211 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.65 2gw3A1 GLU 212 H -0.57 0.58 0.38 -0.55 8.60 8.45 2gw3A1 GLU 212 HA -0.07 0.28 0.98 -0.75 4.29 4.72 2gw3A1 GLU 212 HB2 -0.01 -0.07 -0.13 -0.04 2.09 1.84 2gw3A1 GLU 212 HB3 -0.09 0.01 -0.05 -0.04 1.99 1.81 2gw3A1 GLU 212 HG2 0.04 0.11 -0.26 -0.04 2.34 2.19 2gw3A1 GLU 212 HG3 0.07 -0.12 -0.16 -0.04 2.34 2.08 2gw3A1 HIS 213 H 0.05 0.52 0.34 -0.55 8.41 8.77 2gw3A1 HIS 213 HA -0.13 0.37 0.97 -0.75 4.63 5.09 2gw3A1 HIS 213 HB2 0.08 -0.05 0.00 -0.04 3.26 3.26 2gw3A1 HIS 213 HB3 0.06 -0.08 0.13 -0.04 3.20 3.28 2gw3A1 HIS 213 HD2 0.01 0.16 0.09 -0.04 6.97 7.19 2gw3A1 HIS 213 HE1 0.06 -0.06 -0.04 -0.04 7.75 7.67 2gw3A1 ALA 214 H 0.21 0.71 0.36 -0.55 8.40 9.13 2gw3A1 ALA 214 HA -0.18 0.27 0.93 -0.75 4.34 4.61 2gw3A1 ALA 214 HB3 -0.14 0.02 0.02 -0.04 1.41 1.27 2gw3A1 VAL 215 H -0.19 0.54 0.28 -0.55 8.24 8.33 2gw3A1 VAL 215 HA -0.06 0.10 1.02 -0.75 4.13 4.43 2gw3A1 VAL 215 HB -0.08 -0.10 0.09 -0.04 2.12 1.99 2gw3A1 VAL 215 HG13 0.01 0.03 -0.06 -0.04 0.97 0.91 2gw3A1 VAL 215 HG23 -0.07 -0.00 -0.20 -0.04 0.95 0.64 2gw3A1 ALA 216 H -0.23 0.68 0.24 -0.55 8.40 8.54 2gw3A1 ALA 216 HA -0.22 0.17 1.02 -0.75 4.34 4.56 2gw3A1 ALA 216 HB3 -0.88 -0.01 0.11 -0.04 1.41 0.59 2gw3A1 HIS 217 H -0.19 0.64 0.46 -0.55 8.41 8.77 2gw3A1 HIS 217 HA 0.04 0.12 0.62 -0.75 4.63 4.67 2gw3A1 HIS 217 HB2 0.07 -0.11 0.17 -0.04 3.26 3.35 2gw3A1 HIS 217 HB3 0.01 0.20 -0.18 -0.04 3.20 3.18 2gw3A1 HIS 217 HD2 -0.03 0.18 -0.13 -0.04 6.97 6.95 2gw3A1 HIS 217 HE1 -0.40 0.00 -0.06 -0.04 7.75 7.25 2gw3A1 SER 218 H 0.34 0.18 0.17 -0.55 8.46 8.61 2gw3A1 SER 218 HA 0.36 0.19 0.87 -0.75 4.49 5.17 2gw3A1 SER 218 HB2 0.26 0.03 0.10 -0.04 3.95 4.29 2gw3A1 SER 218 HB3 0.25 0.03 0.19 -0.04 3.93 4.36 2gw3A1 GLY 219 H 0.79 -0.01 -0.18 -0.55 8.43 8.49 2gw3A1 GLY 219 HA2 -0.04 0.02 0.25 -0.51 4.01 3.73 2gw3A1 GLY 219 HA3 -0.21 0.10 0.34 -0.51 4.01 3.73 2gw3A1 LEU 220 H -0.09 0.15 0.05 -0.55 8.37 7.94 2gw3A1 LEU 220 HA -0.01 0.05 0.18 -0.75 4.35 3.81 2gw3A1 LEU 220 HB2 0.04 0.04 -0.23 -0.04 1.64 1.46 2gw3A1 LEU 220 HB3 0.02 0.31 0.54 -0.04 1.64 2.47 2gw3A1 LEU 220 HG -0.00 -0.04 0.05 -0.04 1.64 1.61 2gw3A1 LEU 220 HD13 0.02 -0.00 -0.00 -0.04 0.93 0.91 2gw3A1 LEU 220 HD23 0.00 -0.01 0.03 -0.04 0.89 0.88