============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TRP 7 1.040 50.240 23.511 -7.073 -99.200 -91.000 TRP6 7 1.020 49.462 22.017 -8.738 -99.200 -91.000 TYR 33 0.840 57.551 28.843 -14.348 -99.200 -91.000 TYR 36 0.840 67.322 28.208 -7.685 -99.200 -91.000 PHE 53 1.000 62.577 17.705 -10.912 -99.200 -91.000 HIS 54 0.900 55.789 13.003 -13.812 -99.200 -91.000 TRP 60 1.040 70.509 8.865 -2.092 -99.200 -91.000 TRP6 60 1.020 69.541 7.050 -3.260 -99.200 -91.000 HIS 62 0.900 65.368 12.431 -7.337 -99.200 -91.000 TYR 66 0.840 62.854 19.771 -4.685 -99.200 -91.000 TYR 70 0.840 56.811 34.369 -11.977 -99.200 -91.000 TYR 71 0.840 63.555 38.065 -16.597 -99.200 -91.000 TRP 76 1.040 65.728 36.225 -12.375 -99.200 -91.000 TRP6 76 1.020 65.008 34.113 -13.116 -99.200 -91.000 TYR 91 0.840 65.833 5.077 7.519 -99.200 -91.000 PHE 120 1.000 63.734 4.617 12.681 -99.200 -91.000 PHE 123 1.000 60.652 6.953 16.747 -99.200 -91.000 HIS 136 0.900 65.335 11.844 22.327 -99.200 -91.000 PHE 145 1.000 54.616 11.775 17.742 -99.200 -91.000 TRP 156 1.040 39.601 12.141 15.378 -99.200 -91.000 TRP6 156 1.020 41.022 13.953 15.870 -99.200 -91.000 HIS 158 0.900 46.595 10.516 14.224 -99.200 -91.000 TYR 161 0.840 55.568 7.743 7.694 -99.200 -91.000 TYR 163 0.840 63.116 12.654 11.652 -99.200 -91.000 TYR 169 0.840 64.159 17.779 4.430 -99.200 -91.000 TRP 171 1.040 59.948 11.403 6.973 -99.200 -91.000 TRP6 171 1.020 57.694 12.131 6.872 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gw5A1 ILE 3 HA -0.06 -0.03 0.13 -0.75 4.18 3.47 2gw5A1 PRO 4 HA 0.06 -0.04 0.42 -0.51 4.44 4.38 2gw5A1 PRO 4 HB2 0.11 0.13 -0.09 -0.04 2.28 2.38 2gw5A1 PRO 4 HB3 0.07 -0.03 0.07 -0.04 2.02 2.08 2gw5A1 PRO 4 HG2 0.22 -0.02 0.04 -0.04 2.03 2.22 2gw5A1 PRO 4 HG3 0.08 -0.03 0.03 -0.04 2.03 2.07 2gw5A1 PRO 4 HD2 0.10 0.29 0.12 -0.04 3.68 4.14 2gw5A1 PRO 4 HD3 0.05 0.03 0.11 -0.04 3.65 3.81 2gw5A1 LYS 5 H 0.07 0.05 0.20 -0.55 8.42 8.19 2gw5A1 LYS 5 HA 0.12 0.14 0.49 -0.75 4.32 4.32 2gw5A1 LYS 5 HB2 0.06 -0.06 0.11 -0.04 1.87 1.94 2gw5A1 LYS 5 HB3 0.08 -0.10 0.12 -0.04 1.79 1.84 2gw5A1 LYS 5 HG2 0.10 0.13 -0.17 -0.04 1.46 1.47 2gw5A1 LYS 5 HG3 0.09 0.15 -0.35 -0.04 1.46 1.32 2gw5A1 LYS 5 HD2 0.06 0.14 -0.00 -0.04 1.69 1.85 2gw5A1 LYS 5 HD3 0.05 -0.08 -0.02 -0.04 1.68 1.59 2gw5A1 LYS 5 HE2 0.06 -0.05 0.01 -0.04 2.99 2.97 2gw5A1 LYS 5 HE3 0.07 -0.05 0.03 -0.04 2.99 2.99 2gw5A1 PRO 6 HA 0.16 0.19 0.51 -0.51 4.44 4.79 2gw5A1 PRO 6 HB2 0.20 0.01 -0.20 -0.04 2.28 2.24 2gw5A1 PRO 6 HB3 0.32 -0.09 -0.12 -0.04 2.02 2.08 2gw5A1 PRO 6 HG2 0.22 0.03 -0.09 -0.04 2.03 2.15 2gw5A1 PRO 6 HG3 0.42 -0.15 -0.11 -0.04 2.03 2.15 2gw5A1 PRO 6 HD2 0.16 0.18 0.07 -0.04 3.68 4.06 2gw5A1 PRO 6 HD3 0.24 0.10 0.23 -0.04 3.65 4.17 2gw5A1 THR 7 H 0.09 0.48 0.33 -0.55 8.28 8.64 2gw5A1 THR 7 HA 0.12 0.11 0.81 -0.75 4.39 4.68 2gw5A1 THR 7 HB 0.18 -0.02 0.14 -0.04 4.32 4.59 2gw5A1 THR 7 HG23 0.32 -0.00 -0.06 -0.04 1.22 1.44 2gw5A1 LEU 8 H 0.12 0.27 0.18 -0.55 8.37 8.39 2gw5A1 LEU 8 HA -0.12 0.35 1.06 -0.75 4.35 4.88 2gw5A1 LEU 8 HB2 0.05 -0.08 -0.08 -0.04 1.64 1.48 2gw5A1 LEU 8 HB3 0.07 0.11 0.07 -0.04 1.64 1.85 2gw5A1 LEU 8 HG 0.01 0.00 -0.29 -0.04 1.64 1.32 2gw5A1 LEU 8 HD13 -0.08 0.02 -0.22 -0.04 0.93 0.62 2gw5A1 LEU 8 HD23 0.10 -0.01 -0.24 -0.04 0.89 0.70 2gw5A1 TRP 9 H -0.32 0.57 0.30 -0.55 7.97 7.97 2gw5A1 TRP 9 HA -0.03 0.20 0.78 -0.75 4.62 4.82 2gw5A1 TRP 9 HB2 -0.03 0.06 0.08 -0.04 3.23 3.30 2gw5A1 TRP 9 HB3 -0.01 0.06 0.03 -0.04 3.23 3.27 2gw5A1 TRP 9 HD1 -0.00 -0.02 -0.25 -0.04 7.22 6.90 2gw5A1 TRP 9 HE1 -0.01 -0.02 -0.10 -0.04 10.20 10.03 2gw5A1 TRP 9 HE3 -0.04 0.06 -0.37 -0.04 7.59 7.21 2gw5A1 TRP 9 HZ2 -0.02 -0.02 -0.08 -0.04 7.44 7.28 2gw5A1 TRP 9 HZ3 -0.03 -0.02 -0.12 -0.04 7.13 6.91 2gw5A1 TRP 9 HH2 -0.03 -0.02 -0.07 -0.04 7.19 7.02 2gw5A1 ALA 10 H 0.22 0.19 0.11 -0.55 8.40 8.37 2gw5A1 ALA 10 HA 0.04 0.43 0.92 -0.75 4.34 4.97 2gw5A1 ALA 10 HB3 -0.03 -0.00 -0.21 -0.04 1.41 1.12 2gw5A1 GLU 11 H 0.06 0.65 0.25 -0.55 8.60 9.01 2gw5A1 GLU 11 HA 0.08 0.18 0.56 -0.75 4.29 4.36 2gw5A1 PRO 12 HA 0.00 0.02 0.40 -0.51 4.44 4.36 2gw5A1 PRO 12 HB2 -0.02 0.05 -0.04 -0.04 2.28 2.22 2gw5A1 PRO 12 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.07 2gw5A1 PRO 12 HG2 -0.04 0.07 0.16 -0.04 2.03 2.17 2gw5A1 PRO 12 HG3 -0.02 0.02 0.16 -0.04 2.03 2.15 2gw5A1 PRO 12 HD2 -0.05 0.13 0.34 -0.04 3.68 4.05 2gw5A1 PRO 12 HD3 -0.02 0.12 0.47 -0.04 3.65 4.17 2gw5A1 ASP 13 H -0.03 0.34 -0.11 -0.55 8.40 8.05 2gw5A1 ASP 13 HA -0.01 0.21 0.66 -0.75 4.63 4.73 2gw5A1 ASP 13 HB2 -0.02 0.02 -0.26 -0.04 2.71 2.40 2gw5A1 ASP 13 HB3 -0.04 0.16 -0.11 -0.04 2.70 2.67 2gw5A1 SER 14 H -0.03 0.16 0.12 -0.55 8.46 8.16 2gw5A1 SER 14 HA -0.08 0.20 0.81 -0.75 4.49 4.66 2gw5A1 SER 14 HB2 -0.05 0.27 0.21 -0.04 3.95 4.33 2gw5A1 SER 14 HB3 -0.02 -0.05 0.01 -0.04 3.93 3.83 2gw5A1 VAL 15 H -0.09 0.06 -0.12 -0.55 8.24 7.54 2gw5A1 VAL 15 HA -0.30 0.21 0.77 -0.75 4.13 4.06 2gw5A1 VAL 15 HB -0.08 -0.04 0.09 -0.04 2.12 2.05 2gw5A1 VAL 15 HG13 -0.27 -0.01 -0.25 -0.04 0.97 0.40 2gw5A1 VAL 15 HG23 -0.21 0.00 -0.13 -0.04 0.95 0.57 2gw5A1 ILE 16 H -0.20 0.70 0.11 -0.55 8.25 8.31 2gw5A1 ILE 16 HA -0.08 0.10 0.70 -0.75 4.18 4.15 2gw5A1 ILE 16 HB -0.15 0.05 -0.05 -0.04 1.89 1.70 2gw5A1 ILE 16 HG12 -0.14 0.01 -0.43 -0.04 1.49 0.88 2gw5A1 ILE 16 HG13 -0.15 -0.00 -0.31 -0.04 1.21 0.71 2gw5A1 ILE 16 HG23 -0.13 0.03 -0.43 -0.04 0.93 0.37 2gw5A1 ILE 16 HD13 -0.09 0.09 -0.34 -0.04 0.88 0.50 2gw5A1 THR 17 H -0.04 0.15 0.10 -0.55 8.28 7.94 2gw5A1 THR 17 HA -0.01 -0.03 0.59 -0.75 4.39 4.19 2gw5A1 THR 17 HB 0.02 -0.00 0.05 -0.04 4.32 4.35 2gw5A1 THR 17 HG23 0.03 -0.00 0.02 -0.04 1.22 1.22 2gw5A1 GLN 18 H 0.00 0.27 0.19 -0.55 8.47 8.38 2gw5A1 GLN 18 HA -0.04 0.06 0.15 -0.75 4.36 3.77 2gw5A1 GLN 18 HB2 0.03 -0.11 0.09 -0.04 2.15 2.12 2gw5A1 GLN 18 HB3 0.01 0.59 0.25 -0.04 2.02 2.83 2gw5A1 GLN 18 HG2 0.03 0.02 0.05 -0.04 2.40 2.46 2gw5A1 GLN 18 HG3 0.02 -0.03 -0.25 -0.04 2.39 2.08 2gw5A1 GLN 18 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.88 2gw5A1 GLN 18 HE22 0.03 0.06 -0.02 -0.04 7.69 7.72 2gw5A1 GLY 19 H -0.01 0.22 0.12 -0.55 8.43 8.21 2gw5A1 GLY 19 HA2 -0.04 0.13 0.29 -0.51 4.01 3.88 2gw5A1 GLY 19 HA3 -0.00 -0.00 0.37 -0.51 4.01 3.86 2gw5A1 SER 20 H -0.06 0.12 -1.60 -0.55 8.46 6.37 2gw5A1 SER 20 HA -0.08 0.22 1.01 -0.75 4.49 4.88 2gw5A1 SER 20 HB2 -0.08 0.04 0.09 -0.04 3.95 3.96 2gw5A1 SER 20 HB3 -0.06 -0.06 0.21 -0.04 3.93 3.98 2gw5A1 PRO 21 HA -0.27 0.05 0.46 -0.51 4.44 4.17 2gw5A1 PRO 21 HB2 -0.21 -0.02 -0.02 -0.04 2.28 1.99 2gw5A1 PRO 21 HB3 -0.17 0.20 0.10 -0.04 2.02 2.12 2gw5A1 PRO 21 HG2 -0.06 -0.03 0.09 -0.04 2.03 1.98 2gw5A1 PRO 21 HG3 -0.06 0.03 0.11 -0.04 2.03 2.06 2gw5A1 PRO 21 HD2 -0.08 0.06 0.24 -0.04 3.68 3.86 2gw5A1 PRO 21 HD3 -0.07 0.07 0.30 -0.04 3.65 3.91 2gw5A1 VAL 22 H -0.45 0.40 0.30 -0.55 8.24 7.94 2gw5A1 VAL 22 HA -0.13 0.18 1.00 -0.75 4.13 4.42 2gw5A1 VAL 22 HB -0.16 0.05 -0.41 -0.04 2.12 1.56 2gw5A1 VAL 22 HG13 -0.27 -0.04 -0.18 -0.04 0.97 0.44 2gw5A1 VAL 22 HG23 -0.13 -0.00 -0.24 -0.04 0.95 0.54 2gw5A1 THR 23 H -0.05 0.81 0.43 -0.55 8.28 8.92 2gw5A1 THR 23 HA -0.21 0.28 1.60 -0.75 4.39 5.30 2gw5A1 THR 23 HB 0.01 -0.07 -0.06 -0.04 4.32 4.16 2gw5A1 THR 23 HG23 -0.01 0.01 -0.24 -0.04 1.22 0.94 2gw5A1 LEU 24 H -0.23 0.83 0.35 -0.55 8.37 8.77 2gw5A1 LEU 24 HA -0.15 0.32 0.92 -0.75 4.35 4.68 2gw5A1 LEU 24 HB2 -0.06 -0.04 0.19 -0.04 1.64 1.70 2gw5A1 LEU 24 HB3 -0.16 -0.01 -0.02 -0.04 1.64 1.41 2gw5A1 LEU 24 HG -0.39 0.01 -0.04 -0.04 1.64 1.18 2gw5A1 LEU 24 HD13 -0.84 -0.00 -0.09 -0.04 0.93 -0.05 2gw5A1 LEU 24 HD23 -0.25 -0.01 -0.22 -0.04 0.89 0.36 2gw5A1 SER 25 H -0.34 0.70 0.30 -0.55 8.46 8.58 2gw5A1 SER 25 HA -0.37 0.16 0.88 -0.75 4.49 4.40 2gw5A1 SER 25 HB2 -1.50 -0.04 0.03 -0.04 3.95 2.40 2gw5A1 SER 25 HB3 -1.06 0.02 -0.15 -0.04 3.93 2.70 2gw5A1 CYS 26 H -0.36 0.65 0.13 -0.55 8.50 8.36 2gw5A1 CYS 26 HA -0.18 0.25 1.00 -0.75 4.58 4.90 2gw5A1 CYS 26 HB2 -0.07 -0.01 0.01 -0.04 2.97 2.86 2gw5A1 CYS 26 HB3 -0.31 -0.05 0.15 -0.04 2.97 2.72 2gw5A1 GLN 27 H -0.09 0.75 0.23 -0.55 8.47 8.81 2gw5A1 GLN 27 HA -0.12 0.11 0.73 -0.75 4.36 4.33 2gw5A1 GLN 27 HB2 0.03 -0.08 0.21 -0.04 2.15 2.27 2gw5A1 GLN 27 HB3 0.00 0.01 0.02 -0.04 2.02 2.00 2gw5A1 GLN 27 HG2 -0.51 0.15 -0.28 -0.04 2.40 1.72 2gw5A1 GLN 27 HG3 -0.13 -0.04 -0.12 -0.04 2.39 2.06 2gw5A1 GLN 27 HE21 -0.19 -0.01 -0.11 -0.04 6.97 6.62 2gw5A1 GLN 27 HE22 -0.08 0.01 -0.06 -0.04 7.69 7.51 2gw5A1 GLY 28 H 0.08 0.18 -0.02 -0.55 8.43 8.11 2gw5A1 GLY 28 HA2 -0.22 0.25 0.88 -0.51 4.01 4.41 2gw5A1 GLY 28 HA3 -0.87 -0.04 0.29 -0.51 4.01 2.88 2gw5A1 SER 29 H -1.27 0.12 0.05 -0.55 8.46 6.82 2gw5A1 SER 29 HA -0.11 0.16 0.72 -0.75 4.49 4.50 2gw5A1 SER 29 HB2 0.04 0.17 0.05 -0.04 3.95 4.17 2gw5A1 SER 29 HB3 -0.09 -0.03 -0.08 -0.04 3.93 3.69 2gw5A1 LEU 30 H -0.04 0.16 0.13 -0.55 8.37 8.08 2gw5A1 LEU 30 HA -0.02 0.15 0.41 -0.75 4.35 4.13 2gw5A1 LEU 30 HB2 -0.01 -0.02 0.09 -0.04 1.64 1.65 2gw5A1 LEU 30 HB3 -0.01 0.03 0.13 -0.04 1.64 1.75 2gw5A1 LEU 30 HG -0.01 -0.04 0.11 -0.04 1.64 1.65 2gw5A1 LEU 30 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2gw5A1 LEU 30 HD23 -0.01 0.02 -0.07 -0.04 0.89 0.79 2gw5A1 GLU 31 H -0.03 -0.02 -0.35 -0.55 8.60 7.65 2gw5A1 GLU 31 HA -0.01 0.21 0.52 -0.75 4.29 4.25 2gw5A1 GLU 31 HB2 -0.01 -0.02 -0.01 -0.04 2.09 2.01 2gw5A1 GLU 31 HB3 -0.02 -0.03 0.14 -0.04 1.99 2.04 2gw5A1 GLU 31 HG2 -0.01 -0.08 -0.07 -0.04 2.34 2.14 2gw5A1 GLU 31 HG3 -0.01 0.01 0.00 -0.04 2.34 2.30 2gw5A1 ALA 32 H -0.08 0.39 -0.54 -0.55 8.40 7.62 2gw5A1 ALA 32 HA 0.02 0.10 0.45 -0.75 4.34 4.15 2gw5A1 ALA 32 HB3 -0.40 -0.02 -0.00 -0.04 1.41 0.95 2gw5A1 GLN 33 H -0.02 0.73 0.48 -0.55 8.47 9.12 2gw5A1 GLN 33 HA -0.01 0.17 0.83 -0.75 4.36 4.59 2gw5A1 GLN 33 HB2 0.09 0.02 0.11 -0.04 2.15 2.33 2gw5A1 GLN 33 HB3 -0.03 -0.05 0.05 -0.04 2.02 1.95 2gw5A1 GLN 33 HG2 0.00 0.00 0.05 -0.04 2.40 2.41 2gw5A1 GLN 33 HG3 0.01 0.22 0.02 -0.04 2.39 2.60 2gw5A1 GLN 33 HE21 0.06 -0.12 0.03 -0.04 6.97 6.90 2gw5A1 GLN 33 HE22 0.01 0.06 0.10 -0.04 7.69 7.81 2gw5A1 GLU 34 H -0.10 0.21 0.24 -0.55 8.60 8.40 2gw5A1 GLU 34 HA 0.06 0.12 0.55 -0.75 4.29 4.27 2gw5A1 GLU 34 HB2 -0.02 0.13 -0.06 -0.04 2.09 2.10 2gw5A1 GLU 34 HB3 -0.09 -0.11 -0.03 -0.04 1.99 1.73 2gw5A1 GLU 34 HG2 0.37 -0.02 -0.25 -0.04 2.34 2.40 2gw5A1 GLU 34 HG3 0.14 0.04 0.14 -0.04 2.34 2.61 2gw5A1 TYR 35 H 0.25 0.22 0.17 -0.55 8.29 8.38 2gw5A1 TYR 35 HA 0.28 0.26 1.04 -0.75 4.56 5.38 2gw5A1 TYR 35 HB2 0.04 -0.09 0.04 -0.04 3.06 3.01 2gw5A1 TYR 35 HB3 0.06 0.07 -0.06 -0.04 2.98 3.01 2gw5A1 TYR 35 HD2 0.07 -0.02 -0.20 -0.04 7.15 6.95 2gw5A1 TYR 35 HE2 -0.06 -0.01 -0.30 -0.04 6.85 6.44 2gw5A1 ARG 36 H 0.28 0.68 0.31 -0.55 8.46 9.17 2gw5A1 ARG 36 HA -0.09 0.17 0.81 -0.75 4.34 4.48 2gw5A1 ARG 36 HB2 -0.09 -0.03 0.03 -0.04 1.90 1.76 2gw5A1 ARG 36 HB3 -0.48 0.04 -0.03 -0.04 1.80 1.29 2gw5A1 ARG 36 HG2 0.02 0.13 -0.01 -0.04 1.67 1.78 2gw5A1 ARG 36 HG3 0.27 -0.09 -0.43 -0.04 1.67 1.37 2gw5A1 ARG 36 HD2 -0.49 -0.01 -0.11 -0.04 3.22 2.56 2gw5A1 ARG 36 HD3 -0.11 0.02 -0.06 -0.04 3.22 3.02 2gw5A1 LEU 37 H -0.31 0.23 0.14 -0.55 8.37 7.88 2gw5A1 LEU 37 HA -0.09 0.26 1.01 -0.75 4.35 4.78 2gw5A1 LEU 37 HB2 -0.13 -0.06 -0.04 -0.04 1.64 1.38 2gw5A1 LEU 37 HB3 -0.20 -0.04 0.04 -0.04 1.64 1.40 2gw5A1 LEU 37 HG -0.01 -0.01 -0.12 -0.04 1.64 1.46 2gw5A1 LEU 37 HD13 -0.04 -0.00 -0.12 -0.04 0.93 0.72 2gw5A1 LEU 37 HD23 0.17 0.05 -0.10 -0.04 0.89 0.97 2gw5A1 TYR 38 H 0.09 0.62 0.42 -0.55 8.29 8.87 2gw5A1 TYR 38 HA -0.09 0.28 1.10 -0.75 4.56 5.09 2gw5A1 TYR 38 HB2 -0.06 -0.04 -0.03 -0.04 3.06 2.89 2gw5A1 TYR 38 HB3 -0.10 0.02 -0.05 -0.04 2.98 2.81 2gw5A1 TYR 38 HD2 -0.07 0.08 -0.29 -0.04 7.15 6.83 2gw5A1 TYR 38 HE2 -0.15 -0.02 -0.18 -0.04 6.85 6.46 2gw5A1 ARG 39 H -0.05 0.56 0.31 -0.55 8.46 8.73 2gw5A1 ARG 39 HA -0.54 0.34 0.81 -0.75 4.34 4.20 2gw5A1 ARG 39 HB2 -0.72 -0.02 -0.24 -0.04 1.90 0.88 2gw5A1 ARG 39 HB3 -0.28 -0.10 -0.01 -0.04 1.80 1.37 2gw5A1 ARG 39 HG2 -0.32 -0.08 -0.33 -0.04 1.67 0.90 2gw5A1 ARG 39 HG3 -0.86 0.03 -0.33 -0.04 1.67 0.46 2gw5A1 ARG 39 HD2 -0.17 0.24 -0.36 -0.04 3.22 2.89 2gw5A1 ARG 39 HD3 -0.26 -0.02 -0.19 -0.04 3.22 2.71 2gw5A1 GLU 40 H -0.20 0.73 0.23 -0.55 8.60 8.82 2gw5A1 GLU 40 HA -0.08 0.10 0.08 -0.75 4.29 3.64 2gw5A1 GLU 40 HB2 -0.03 -0.01 -0.27 -0.04 2.09 1.74 2gw5A1 GLU 40 HB3 -0.06 0.03 -0.04 -0.04 1.99 1.88 2gw5A1 GLU 40 HG2 -0.07 0.05 0.10 -0.04 2.34 2.37 2gw5A1 GLU 40 HG3 -0.01 -0.03 -0.09 -0.04 2.34 2.17 2gw5A1 LYS 41 H -0.02 0.14 0.25 -0.55 8.42 8.23 2gw5A1 LYS 41 HA 0.08 0.21 0.73 -0.75 4.32 4.59 2gw5A1 LYS 41 HB2 0.03 -0.03 0.11 -0.04 1.87 1.93 2gw5A1 LYS 41 HB3 0.09 0.01 0.09 -0.04 1.79 1.94 2gw5A1 LYS 41 HG2 0.01 0.23 0.05 -0.04 1.46 1.71 2gw5A1 LYS 41 HG3 -0.07 -0.08 -0.17 -0.04 1.46 1.10 2gw5A1 LYS 41 HD2 0.08 -0.13 0.02 -0.04 1.69 1.61 2gw5A1 LYS 41 HD3 0.02 0.26 0.07 -0.04 1.68 1.99 2gw5A1 LYS 41 HE2 -0.07 0.23 0.06 -0.04 2.99 3.17 2gw5A1 LYS 41 HE3 -0.02 -0.11 0.00 -0.04 2.99 2.82 2gw5A1 ILE 47 HA -0.05 0.03 0.31 -0.75 4.18 3.72 2gw5A1 THR 48 H -0.04 0.69 0.35 -0.55 8.28 8.73 2gw5A1 THR 48 HA -0.01 0.13 0.80 -0.75 4.39 4.56 2gw5A1 THR 48 HB -0.08 0.04 0.13 -0.04 4.32 4.36 2gw5A1 THR 48 HG23 -0.07 -0.02 -0.15 -0.04 1.22 0.94 2gw5A1 ARG 49 H -0.02 0.15 0.11 -0.55 8.46 8.15 2gw5A1 ARG 49 HA -0.20 0.27 0.92 -0.75 4.34 4.58 2gw5A1 ARG 49 HB2 0.02 0.01 -0.03 -0.04 1.90 1.86 2gw5A1 ARG 49 HB3 -0.04 -0.06 0.10 -0.04 1.80 1.76 2gw5A1 ARG 49 HG2 -0.11 -0.09 -0.15 -0.04 1.67 1.28 2gw5A1 ARG 49 HG3 -0.22 0.21 -0.44 -0.04 1.67 1.18 2gw5A1 ARG 49 HD2 -0.57 0.05 -0.03 -0.04 3.22 2.62 2gw5A1 ARG 49 HD3 -0.10 -0.05 -0.05 -0.04 3.22 2.98 2gw5A1 ILE 50 H -0.28 0.60 0.20 -0.55 8.25 8.22 2gw5A1 ILE 50 HA -0.25 0.01 0.50 -0.75 4.18 3.67 2gw5A1 ILE 50 HB -0.40 -0.03 0.09 -0.04 1.89 1.51 2gw5A1 ILE 50 HG12 -0.14 0.04 -0.29 -0.04 1.49 1.06 2gw5A1 ILE 50 HG13 -0.26 0.02 -0.14 -0.04 1.21 0.79 2gw5A1 ILE 50 HG23 -1.11 0.02 -0.18 -0.04 0.93 -0.38 2gw5A1 ILE 50 HD13 -0.10 -0.01 -0.24 -0.04 0.88 0.49 2gw5A1 ARG 51 H -0.17 0.10 0.18 -0.55 8.46 8.02 2gw5A1 ARG 51 HA -0.10 0.10 0.36 -0.75 4.34 3.94 2gw5A1 PRO 52 HA -0.06 0.13 0.51 -0.51 4.44 4.52 2gw5A1 PRO 52 HB2 -0.02 -0.02 0.07 -0.04 2.28 2.26 2gw5A1 PRO 52 HB3 -0.01 0.06 0.13 -0.04 2.02 2.15 2gw5A1 PRO 52 HG2 -0.03 0.01 0.11 -0.04 2.03 2.08 2gw5A1 PRO 52 HG3 -0.03 0.08 0.12 -0.04 2.03 2.15 2gw5A1 PRO 52 HD2 -0.06 0.04 0.23 -0.04 3.68 3.85 2gw5A1 PRO 52 HD3 -0.08 0.20 0.13 -0.04 3.65 3.86 2gw5A1 GLU 53 H -0.03 0.06 -0.22 -0.55 8.60 7.85 2gw5A1 GLU 53 HA -0.01 0.10 0.35 -0.75 4.29 3.98 2gw5A1 GLU 53 HB2 -0.00 0.03 -0.04 -0.04 2.09 2.03 2gw5A1 GLU 53 HB3 -0.00 0.02 0.09 -0.04 1.99 2.05 2gw5A1 GLU 53 HG2 -0.01 0.02 0.03 -0.04 2.34 2.34 2gw5A1 GLU 53 HG3 -0.01 -0.04 0.04 -0.04 2.34 2.29 2gw5A1 LEU 54 H -0.05 0.31 -0.45 -0.55 8.37 7.64 2gw5A1 LEU 54 HA 0.08 0.05 0.48 -0.75 4.35 4.20 2gw5A1 LEU 54 HB2 -0.23 0.21 -0.05 -0.04 1.64 1.54 2gw5A1 LEU 54 HB3 0.16 -0.03 0.02 -0.04 1.64 1.75 2gw5A1 LEU 54 HG -0.02 -0.16 -0.05 -0.04 1.64 1.37 2gw5A1 LEU 54 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 2gw5A1 LEU 54 HD23 0.10 0.01 -0.05 -0.04 0.89 0.91 2gw5A1 VAL 55 H -0.05 0.37 -0.21 -0.55 8.24 7.80 2gw5A1 VAL 55 HA 0.02 0.29 0.61 -0.75 4.13 4.29 2gw5A1 VAL 55 HB -0.04 0.01 0.10 -0.04 2.12 2.15 2gw5A1 VAL 55 HG13 -0.05 -0.07 -0.36 -0.04 0.97 0.46 2gw5A1 VAL 55 HG23 -0.23 0.02 -0.18 -0.04 0.95 0.53 2gw5A1 LYS 56 H -0.01 0.82 0.27 -0.55 8.42 8.94 2gw5A1 LYS 56 HA -0.00 0.11 0.89 -0.75 4.32 4.56 2gw5A1 ASN 57 H 0.01 0.20 0.13 -0.55 8.53 8.32 2gw5A1 ASN 57 HA 0.04 0.04 0.29 -0.75 4.76 4.38 2gw5A1 GLY 58 H -0.12 0.10 -0.37 -0.55 8.43 7.50 2gw5A1 GLY 58 HA2 -0.56 -0.06 0.22 -0.51 4.01 3.10 2gw5A1 GLY 58 HA3 -1.22 0.28 0.66 -0.51 4.01 3.22 2gw5A1 GLN 59 H -0.18 0.50 -0.61 -0.55 8.47 7.63 2gw5A1 GLN 59 HA -0.18 0.20 0.84 -0.75 4.36 4.47 2gw5A1 GLN 59 HB2 -0.14 0.10 0.09 -0.04 2.15 2.15 2gw5A1 GLN 59 HB3 -0.07 -0.07 0.06 -0.04 2.02 1.90 2gw5A1 GLN 59 HG2 -0.10 -0.00 -0.18 -0.04 2.40 2.08 2gw5A1 GLN 59 HG3 -0.22 -0.03 -0.08 -0.04 2.39 2.03 2gw5A1 GLN 59 HE21 -0.07 -0.04 -0.06 -0.04 6.97 6.76 2gw5A1 GLN 59 HE22 -0.17 0.00 -0.09 -0.04 7.69 7.39 2gw5A1 PHE 60 H 0.00 0.96 0.28 -0.55 8.34 9.03 2gw5A1 PHE 60 HA -0.06 0.33 0.85 -0.75 4.62 4.98 2gw5A1 PHE 60 HB2 -0.10 -0.04 -0.12 -0.04 3.15 2.86 2gw5A1 PHE 60 HB3 -0.15 -0.01 0.18 -0.04 3.06 3.03 2gw5A1 PHE 60 HD2 -0.12 0.11 -0.04 -0.04 7.28 7.19 2gw5A1 PHE 60 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 2gw5A1 PHE 60 HZ -0.01 -0.04 -0.08 -0.04 7.32 7.15 2gw5A1 HIS 61 H 0.09 0.23 0.03 -0.55 8.41 8.22 2gw5A1 HIS 61 HA -0.23 0.11 0.97 -0.75 4.63 4.73 2gw5A1 HIS 61 HB2 -0.09 -0.03 0.05 -0.04 3.26 3.15 2gw5A1 HIS 61 HB3 -0.08 -0.01 0.08 -0.04 3.20 3.15 2gw5A1 HIS 61 HD2 -0.08 -0.05 -0.21 -0.04 6.97 6.59 2gw5A1 HIS 61 HE1 -0.07 -0.02 -0.13 -0.04 7.75 7.49 2gw5A1 ILE 62 H -0.70 0.69 0.36 -0.55 8.25 8.06 2gw5A1 ILE 62 HA -0.44 0.17 0.63 -0.75 4.18 3.78 2gw5A1 ILE 62 HB -0.45 -0.04 0.07 -0.04 1.89 1.43 2gw5A1 ILE 62 HG12 -1.19 -0.01 -0.17 -0.04 1.49 0.08 2gw5A1 ILE 62 HG13 -0.98 0.04 -0.17 -0.04 1.21 0.05 2gw5A1 ILE 62 HG23 -0.35 -0.03 -0.16 -0.04 0.93 0.36 2gw5A1 ILE 62 HD13 -0.35 -0.01 -0.12 -0.04 0.88 0.36 2gw5A1 PRO 63 HA -0.13 0.09 0.47 -0.51 4.44 4.36 2gw5A1 PRO 63 HB2 -0.07 0.04 0.05 -0.04 2.28 2.26 2gw5A1 PRO 63 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 2gw5A1 PRO 63 HG2 -0.02 0.02 0.10 -0.04 2.03 2.09 2gw5A1 PRO 63 HG3 -0.02 0.08 0.08 -0.04 2.03 2.13 2gw5A1 PRO 63 HD2 -0.18 0.04 0.12 -0.04 3.68 3.62 2gw5A1 PRO 63 HD3 -0.15 0.20 0.27 -0.04 3.65 3.93 2gw5A1 SER 64 H -0.23 0.11 0.01 -0.55 8.46 7.81 2gw5A1 SER 64 HA -0.17 0.34 0.53 -0.75 4.49 4.43 2gw5A1 SER 64 HB2 -0.08 -0.07 -0.25 -0.04 3.95 3.51 2gw5A1 SER 64 HB3 -0.11 -0.11 0.09 -0.04 3.93 3.76 2gw5A1 ILE 65 H -0.24 0.59 -0.07 -0.55 8.25 7.98 2gw5A1 ILE 65 HA -0.80 0.03 0.14 -0.75 4.18 2.79 2gw5A1 ILE 65 HB -0.27 0.27 -0.10 -0.04 1.89 1.75 2gw5A1 ILE 65 HG12 -0.13 -0.11 -0.21 -0.04 1.49 1.00 2gw5A1 ILE 65 HG13 -0.25 0.00 -0.17 -0.04 1.21 0.75 2gw5A1 ILE 65 HG23 -0.12 -0.04 -0.34 -0.04 0.93 0.40 2gw5A1 ILE 65 HD13 -0.16 0.03 -0.30 -0.04 0.88 0.41 2gw5A1 THR 66 H -0.19 0.27 0.12 -0.55 8.28 7.93 2gw5A1 THR 66 HA -0.12 0.17 0.83 -0.75 4.39 4.52 2gw5A1 THR 66 HB -2.47 0.05 -0.02 -0.04 4.32 1.85 2gw5A1 THR 66 HG23 -0.39 0.06 -0.19 -0.04 1.22 0.66 2gw5A1 TRP 67 H 1.10 0.18 0.12 -0.55 7.97 8.83 2gw5A1 TRP 67 HA 0.05 0.07 0.48 -0.75 4.62 4.47 2gw5A1 TRP 67 HB2 0.06 0.07 0.01 -0.04 3.23 3.34 2gw5A1 TRP 67 HB3 0.04 0.02 0.14 -0.04 3.23 3.40 2gw5A1 TRP 67 HD1 0.05 0.06 -0.08 -0.04 7.22 7.21 2gw5A1 TRP 67 HE1 0.04 0.03 -0.01 -0.04 10.20 10.22 2gw5A1 TRP 67 HE3 0.01 -0.00 0.20 -0.04 7.59 7.76 2gw5A1 TRP 67 HZ2 0.03 0.02 0.00 -0.04 7.44 7.46 2gw5A1 TRP 67 HZ3 0.00 0.08 0.07 -0.04 7.13 7.24 2gw5A1 TRP 67 HH2 0.02 0.04 0.01 -0.04 7.19 7.22 2gw5A1 GLU 68 H -1.23 -0.05 -0.46 -0.55 8.60 6.31 2gw5A1 GLU 68 HA -0.08 0.10 0.29 -0.75 4.29 3.84 2gw5A1 GLU 68 HB2 -0.55 -0.05 0.02 -0.04 2.09 1.47 2gw5A1 GLU 68 HB3 -0.25 0.05 -0.06 -0.04 1.99 1.69 2gw5A1 GLU 68 HG2 -0.02 0.03 -0.00 -0.04 2.34 2.31 2gw5A1 GLU 68 HG3 0.01 -0.04 -0.04 -0.04 2.34 2.23 2gw5A1 HIS 69 H -0.03 0.05 -0.05 -0.55 8.41 7.84 2gw5A1 HIS 69 HA 0.03 0.08 0.50 -0.75 4.63 4.49 2gw5A1 HIS 69 HB2 -0.12 -0.15 0.00 -0.04 3.26 2.95 2gw5A1 HIS 69 HB3 -0.03 0.04 -0.08 -0.04 3.20 3.10 2gw5A1 HIS 69 HD2 -0.06 0.03 -0.08 -0.04 6.97 6.81 2gw5A1 HIS 69 HE1 -0.16 0.00 -0.02 -0.04 7.75 7.53 2gw5A1 THR 70 H 0.05 0.23 -0.24 -0.55 8.28 7.77 2gw5A1 THR 70 HA 0.05 0.19 0.62 -0.75 4.39 4.50 2gw5A1 THR 70 HB 0.08 0.11 0.13 -0.04 4.32 4.60 2gw5A1 THR 70 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 2gw5A1 GLY 71 H -0.18 0.44 0.35 -0.55 8.43 8.50 2gw5A1 GLY 71 HA2 -1.09 -0.06 0.31 -0.51 4.01 2.66 2gw5A1 GLY 71 HA3 -0.31 0.22 0.78 -0.51 4.01 4.20 2gw5A1 ARG 72 H -0.35 0.66 0.30 -0.55 8.46 8.51 2gw5A1 ARG 72 HA -0.16 0.14 0.58 -0.75 4.34 4.15 2gw5A1 ARG 72 HB2 -0.13 -0.03 0.23 -0.04 1.90 1.93 2gw5A1 ARG 72 HB3 -0.06 0.02 0.00 -0.04 1.80 1.72 2gw5A1 ARG 72 HG2 -0.11 -0.00 -0.09 -0.04 1.67 1.43 2gw5A1 ARG 72 HG3 -0.19 0.01 0.00 -0.04 1.67 1.45 2gw5A1 ARG 72 HD2 0.12 -0.01 -0.03 -0.04 3.22 3.25 2gw5A1 ARG 72 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2gw5A1 TYR 73 H 0.15 0.65 0.38 -0.55 8.29 8.91 2gw5A1 TYR 73 HA -0.01 0.35 1.04 -0.75 4.56 5.19 2gw5A1 TYR 73 HB2 -0.01 0.02 0.14 -0.04 3.06 3.17 2gw5A1 TYR 73 HB3 0.01 -0.05 0.01 -0.04 2.98 2.90 2gw5A1 TYR 73 HD2 -0.04 0.06 -0.07 -0.04 7.15 7.06 2gw5A1 TYR 73 HE2 0.01 0.04 -0.12 -0.04 6.85 6.74 2gw5A1 GLY 74 H 0.16 0.50 0.33 -0.55 8.43 8.87 2gw5A1 GLY 74 HA2 0.12 0.19 0.49 -0.51 4.01 4.29 2gw5A1 GLY 74 HA3 0.10 0.05 0.27 -0.51 4.01 3.93 2gw5A1 CYS 75 H 0.13 0.20 0.22 -0.55 8.50 8.51 2gw5A1 CYS 75 HA 0.16 0.32 1.14 -0.75 4.58 5.44 2gw5A1 CYS 75 HB2 0.19 0.04 0.06 -0.04 2.97 3.21 2gw5A1 CYS 75 HB3 0.09 -0.02 -0.11 -0.04 2.97 2.89 2gw5A1 GLN 76 H 0.23 0.57 0.39 -0.55 8.47 9.10 2gw5A1 GLN 76 HA 0.23 0.22 0.57 -0.75 4.36 4.63 2gw5A1 GLN 76 HB2 0.19 0.18 -0.07 -0.04 2.15 2.41 2gw5A1 GLN 76 HB3 0.14 -0.01 -0.30 -0.04 2.02 1.81 2gw5A1 GLN 76 HG2 0.15 -0.03 -0.04 -0.04 2.40 2.44 2gw5A1 GLN 76 HG3 0.28 -0.06 -0.25 -0.04 2.39 2.32 2gw5A1 GLN 76 HE21 -0.41 -0.01 -0.11 -0.04 6.97 6.40 2gw5A1 GLN 76 HE22 -0.17 -0.04 -0.13 -0.04 7.69 7.30 2gw5A1 TYR 77 H -0.08 0.27 0.24 -0.55 8.29 8.16 2gw5A1 TYR 77 HA 0.12 0.25 1.11 -0.75 4.56 5.28 2gw5A1 TYR 77 HB2 -0.61 0.02 0.16 -0.04 3.06 2.59 2gw5A1 TYR 77 HB3 -0.66 -0.01 -0.07 -0.04 2.98 2.20 2gw5A1 TYR 77 HD2 -0.08 0.02 -0.23 -0.04 7.15 6.82 2gw5A1 TYR 77 HE2 -0.03 0.13 -0.06 -0.04 6.85 6.85 2gw5A1 TYR 78 H -0.18 0.46 0.38 -0.55 8.29 8.41 2gw5A1 TYR 78 HA -0.76 0.35 0.99 -0.75 4.56 4.38 2gw5A1 TYR 78 HB2 -2.46 0.01 -0.03 -0.04 3.06 0.54 2gw5A1 TYR 78 HB3 -0.72 -0.11 0.16 -0.04 2.98 2.27 2gw5A1 TYR 78 HD2 -1.35 -0.03 -0.27 -0.04 7.15 5.45 2gw5A1 TYR 78 HE2 -0.26 0.00 -0.17 -0.04 6.85 6.38 2gw5A1 SER 79 H -0.75 0.81 0.32 -0.55 8.46 8.30 2gw5A1 SER 79 HA -0.16 0.07 0.52 -0.75 4.49 4.16 2gw5A1 SER 79 HB2 0.11 -0.00 -0.32 -0.04 3.95 3.69 2gw5A1 SER 79 HB3 -0.01 0.12 -0.14 -0.04 3.93 3.86 2gw5A1 ARG 80 H -0.14 0.16 0.13 -0.55 8.46 8.06 2gw5A1 ARG 80 HA -0.11 -0.00 0.33 -0.75 4.34 3.80 2gw5A1 ARG 80 HB2 -0.14 0.21 -0.09 -0.04 1.90 1.84 2gw5A1 ARG 80 HB3 -0.09 0.00 0.15 -0.04 1.80 1.82 2gw5A1 ARG 80 HG2 -0.06 -0.02 0.03 -0.04 1.67 1.59 2gw5A1 ARG 80 HG3 -0.06 -0.03 -0.16 -0.04 1.67 1.38 2gw5A1 ARG 80 HD2 -0.04 0.07 -0.04 -0.04 3.22 3.17 2gw5A1 ARG 80 HD3 -0.04 0.00 0.00 -0.04 3.22 3.14 2gw5A1 ALA 81 H -0.31 -0.01 -0.20 -0.55 8.40 7.33 2gw5A1 ALA 81 HA -0.18 -0.04 0.22 -0.75 4.34 3.59 2gw5A1 ALA 81 HB3 -0.05 0.03 0.01 -0.04 1.41 1.36 2gw5A1 ARG 82 H -0.95 0.31 -0.21 -0.55 8.46 7.06 2gw5A1 ARG 82 HA -0.18 0.09 0.79 -0.75 4.34 4.28 2gw5A1 ARG 82 HB2 -0.27 0.09 -0.13 -0.04 1.90 1.54 2gw5A1 ARG 82 HB3 -0.15 0.13 -0.18 -0.04 1.80 1.56 2gw5A1 ARG 82 HG2 -0.14 0.12 -0.24 -0.04 1.67 1.37 2gw5A1 ARG 82 HG3 -0.10 -0.04 -0.06 -0.04 1.67 1.43 2gw5A1 ARG 82 HD2 -0.06 0.13 0.17 -0.04 3.22 3.42 2gw5A1 ARG 82 HD3 -0.05 -0.08 0.02 -0.04 3.22 3.07 2gw5A1 TRP 84 H 0.14 0.13 0.12 -0.55 7.97 7.81 2gw5A1 TRP 84 HA -0.14 0.10 0.78 -0.75 4.62 4.61 2gw5A1 TRP 84 HB2 -0.01 -0.04 0.11 -0.04 3.23 3.24 2gw5A1 TRP 84 HB3 -0.03 0.16 -0.03 -0.04 3.23 3.29 2gw5A1 TRP 84 HD1 0.11 -0.00 -0.05 -0.04 7.22 7.23 2gw5A1 TRP 84 HE1 0.05 -0.01 -0.10 -0.04 10.20 10.10 2gw5A1 TRP 84 HE3 -0.01 0.11 -0.35 -0.04 7.59 7.30 2gw5A1 TRP 84 HZ2 -0.04 -0.01 -0.11 -0.04 7.44 7.24 2gw5A1 TRP 84 HZ3 0.05 0.03 -0.38 -0.04 7.13 6.80 2gw5A1 TRP 84 HH2 0.01 0.00 -0.24 -0.04 7.19 6.92 2gw5A1 SER 85 H -0.19 0.66 0.33 -0.55 8.46 8.71 2gw5A1 SER 85 HA -0.16 0.14 0.50 -0.75 4.49 4.21 2gw5A1 SER 85 HB2 -0.18 0.08 -0.04 -0.04 3.95 3.77 2gw5A1 SER 85 HB3 -1.10 -0.01 0.10 -0.04 3.93 2.88 2gw5A1 GLU 86 H -0.00 0.13 0.11 -0.55 8.60 8.29 2gw5A1 GLU 86 HA 0.02 0.04 0.58 -0.75 4.29 4.17 2gw5A1 GLU 86 HB2 0.03 -0.05 0.11 -0.04 2.09 2.14 2gw5A1 GLU 86 HB3 0.03 0.11 0.04 -0.04 1.99 2.13 2gw5A1 GLU 86 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 2gw5A1 GLU 86 HG3 0.01 0.02 0.06 -0.04 2.34 2.38 2gw5A1 LEU 87 H 0.02 0.03 0.10 -0.55 8.37 7.96 2gw5A1 LEU 87 HA 0.09 0.18 0.51 -0.75 4.35 4.37 2gw5A1 LEU 87 HB2 0.00 -0.07 0.08 -0.04 1.64 1.61 2gw5A1 LEU 87 HB3 0.04 0.13 -0.04 -0.04 1.64 1.73 2gw5A1 LEU 87 HG -0.03 -0.03 -0.07 -0.04 1.64 1.46 2gw5A1 LEU 87 HD13 -0.12 -0.01 -0.09 -0.04 0.93 0.68 2gw5A1 LEU 87 HD23 0.13 0.00 -0.34 -0.04 0.89 0.64 2gw5A1 SER 88 H 0.12 0.53 0.34 -0.55 8.46 8.91 2gw5A1 SER 88 HA 0.10 0.13 0.52 -0.75 4.49 4.49 2gw5A1 SER 88 HB2 0.10 -0.00 0.07 -0.04 3.95 4.08 2gw5A1 SER 88 HB3 0.13 -0.02 -0.01 -0.04 3.93 3.98 2gw5A1 ASP 89 H 0.08 0.08 0.17 -0.55 8.40 8.18 2gw5A1 ASP 89 HA 0.05 0.05 0.62 -0.75 4.63 4.59 2gw5A1 ASP 89 HB2 0.07 -0.05 0.13 -0.04 2.71 2.82 2gw5A1 ASP 89 HB3 0.06 0.07 0.08 -0.04 2.70 2.87 2gw5A1 PRO 90 HA 0.07 0.38 0.54 -0.51 4.44 4.92 2gw5A1 PRO 90 HB2 0.03 -0.04 -0.06 -0.04 2.28 2.16 2gw5A1 PRO 90 HB3 0.03 0.00 0.03 -0.04 2.02 2.04 2gw5A1 PRO 90 HG2 0.05 -0.01 0.09 -0.04 2.03 2.12 2gw5A1 PRO 90 HG3 0.04 -0.00 0.06 -0.04 2.03 2.09 2gw5A1 PRO 90 HD2 0.05 0.02 0.23 -0.04 3.68 3.94 2gw5A1 PRO 90 HD3 0.04 0.14 0.19 -0.04 3.65 3.99 2gw5A1 LEU 91 H 0.09 0.58 0.31 -0.55 8.37 8.80 2gw5A1 LEU 91 HA 0.05 0.10 0.73 -0.75 4.35 4.48 2gw5A1 LEU 91 HB2 0.07 0.12 -0.04 -0.04 1.64 1.74 2gw5A1 LEU 91 HB3 0.08 -0.06 0.08 -0.04 1.64 1.70 2gw5A1 LEU 91 HG 0.00 0.06 -0.42 -0.04 1.64 1.24 2gw5A1 LEU 91 HD13 0.06 0.01 -0.07 -0.04 0.93 0.89 2gw5A1 LEU 91 HD23 -0.07 -0.02 -0.32 -0.04 0.89 0.44 2gw5A1 VAL 92 H 0.03 0.16 0.05 -0.55 8.24 7.93 2gw5A1 VAL 92 HA -0.10 0.17 0.64 -0.75 4.13 4.09 2gw5A1 VAL 92 HB 0.04 -0.02 0.11 -0.04 2.12 2.21 2gw5A1 VAL 92 HG13 0.06 -0.00 -0.19 -0.04 0.97 0.80 2gw5A1 VAL 92 HG23 0.05 0.00 -0.11 -0.04 0.95 0.85 2gw5A1 LEU 93 H -0.07 0.69 0.35 -0.55 8.37 8.80 2gw5A1 LEU 93 HA -0.10 0.22 0.90 -0.75 4.35 4.63 2gw5A1 LEU 93 HB2 -0.06 -0.02 -0.02 -0.04 1.64 1.50 2gw5A1 LEU 93 HB3 0.14 0.04 0.21 -0.04 1.64 1.99 2gw5A1 LEU 93 HG -0.09 -0.03 -0.38 -0.04 1.64 1.10 2gw5A1 LEU 93 HD13 -0.15 0.02 -0.09 -0.04 0.93 0.67 2gw5A1 LEU 93 HD23 -0.12 0.06 -0.16 -0.04 0.89 0.64 2gw5A1 VAL 94 H -0.22 0.83 0.38 -0.55 8.24 8.68 2gw5A1 VAL 94 HA -0.28 0.29 0.88 -0.75 4.13 4.26 2gw5A1 VAL 94 HB -0.66 -0.02 0.14 -0.04 2.12 1.54 2gw5A1 VAL 94 HG13 -2.07 -0.02 -0.31 -0.04 0.97 -1.47 2gw5A1 VAL 94 HG23 -0.46 -0.01 -0.19 -0.04 0.95 0.25 2gw5A1 MET 95 H -0.24 0.55 0.34 -0.55 8.47 8.57 2gw5A1 MET 95 HA -0.18 0.37 0.97 -0.75 4.52 4.93 2gw5A1 MET 95 HB2 -0.09 -0.03 -0.12 -0.04 2.15 1.86 2gw5A1 MET 95 HB3 -0.05 -0.07 0.03 -0.04 2.03 1.90 2gw5A1 MET 95 HG2 -0.03 0.14 -0.28 -0.04 2.63 2.42 2gw5A1 MET 95 HG3 -0.08 0.15 -0.11 -0.04 2.56 2.48 2gw5A1 MET 95 HE3 0.11 -0.02 -0.17 -0.04 2.10 1.98 2gw5A1 THR 96 H -0.09 0.51 0.19 -0.55 8.28 8.34 2gw5A1 THR 96 HA 0.08 0.20 0.70 -0.75 4.39 4.62 2gw5A1 THR 96 HB 0.30 0.13 0.04 -0.04 4.32 4.75 2gw5A1 THR 96 HG23 -0.13 -0.00 -0.29 -0.04 1.22 0.75 2gw5A1 GLY 97 H 0.20 0.52 -0.51 -0.55 8.43 8.10 2gw5A1 GLY 97 HA2 0.11 -0.02 0.28 -0.51 4.01 3.87 2gw5A1 GLY 97 HA3 0.06 0.09 0.64 -0.51 4.01 4.29 2gw5A1 ALA 98 H -0.05 0.54 0.02 -0.55 8.40 8.37 2gw5A1 ALA 98 HA -0.12 0.12 0.40 -0.75 4.34 3.98 2gw5A1 ALA 98 HB3 -0.46 0.01 -0.08 -0.04 1.41 0.83 2gw5A1 TYR 99 H 0.08 -0.01 -0.07 -0.55 8.29 7.74 2gw5A1 TYR 99 HA 0.13 0.22 0.78 -0.75 4.56 4.93 2gw5A1 TYR 99 HB2 0.41 -0.02 -0.07 -0.04 3.06 3.34 2gw5A1 TYR 99 HB3 0.28 0.05 0.04 -0.04 2.98 3.32 2gw5A1 TYR 99 HD2 0.18 0.02 -0.16 -0.04 7.15 7.15 2gw5A1 TYR 99 HE2 0.17 0.10 -0.12 -0.04 6.85 6.96 2gw5A1 PRO 100 HA 0.14 0.02 0.46 -0.51 4.44 4.54 2gw5A1 PRO 100 HB2 0.15 0.01 -0.04 -0.04 2.28 2.35 2gw5A1 PRO 100 HB3 0.10 0.04 0.07 -0.04 2.02 2.20 2gw5A1 PRO 100 HG2 0.08 0.02 0.06 -0.04 2.03 2.15 2gw5A1 PRO 100 HG3 0.10 0.06 0.08 -0.04 2.03 2.22 2gw5A1 PRO 100 HD2 0.23 0.09 0.17 -0.04 3.68 4.13 2gw5A1 PRO 100 HD3 0.19 0.16 0.18 -0.04 3.65 4.15 2gw5A1 LYS 101 H 0.12 0.05 0.17 -0.55 8.42 8.20 2gw5A1 LYS 101 HA 0.13 0.23 0.32 -0.75 4.32 4.25 2gw5A1 LYS 101 HB2 0.04 0.13 -0.25 -0.04 1.87 1.74 2gw5A1 LYS 101 HB3 0.07 -0.06 -0.06 -0.04 1.79 1.71 2gw5A1 LYS 101 HG2 0.07 -0.14 0.12 -0.04 1.46 1.47 2gw5A1 LYS 101 HG3 0.06 0.03 -0.07 -0.04 1.46 1.43 2gw5A1 LYS 101 HD2 0.03 0.04 0.06 -0.04 1.69 1.78 2gw5A1 LYS 101 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 2gw5A1 LYS 101 HE2 0.04 -0.04 0.03 -0.04 2.99 2.98 2gw5A1 LYS 101 HE3 0.03 -0.02 0.03 -0.04 2.99 2.99 2gw5A1 PRO 102 HA 0.18 0.12 0.77 -0.51 4.44 5.00 2gw5A1 PRO 102 HB2 0.20 -0.03 -0.06 -0.04 2.28 2.34 2gw5A1 PRO 102 HB3 0.38 -0.00 -0.08 -0.04 2.02 2.27 2gw5A1 PRO 102 HG2 0.03 -0.01 -0.20 -0.04 2.03 1.81 2gw5A1 PRO 102 HG3 0.09 -0.13 -0.24 -0.04 2.03 1.72 2gw5A1 PRO 102 HD2 0.02 0.21 0.19 -0.04 3.68 4.06 2gw5A1 PRO 102 HD3 0.10 0.08 0.19 -0.04 3.65 3.99 2gw5A1 THR 103 H 0.09 0.80 0.40 -0.55 8.28 9.02 2gw5A1 THR 103 HA 0.03 0.12 0.94 -0.75 4.39 4.72 2gw5A1 THR 103 HB 0.03 -0.02 0.11 -0.04 4.32 4.39 2gw5A1 THR 103 HG23 0.01 0.01 -0.12 -0.04 1.22 1.08 2gw5A1 LEU 104 H 0.01 0.25 0.19 -0.55 8.37 8.27 2gw5A1 LEU 104 HA -0.01 0.32 0.98 -0.75 4.35 4.89 2gw5A1 LEU 104 HB2 -0.02 -0.13 -0.09 -0.04 1.64 1.36 2gw5A1 LEU 104 HB3 -0.00 0.12 0.07 -0.04 1.64 1.79 2gw5A1 LEU 104 HG 0.00 0.02 -0.30 -0.04 1.64 1.32 2gw5A1 LEU 104 HD13 -0.03 0.01 -0.19 -0.04 0.93 0.68 2gw5A1 LEU 104 HD23 0.01 -0.02 -0.27 -0.04 0.89 0.58 2gw5A1 SER 105 H -0.01 0.56 0.36 -0.55 8.46 8.83 2gw5A1 SER 105 HA 0.00 0.15 0.75 -0.75 4.49 4.64 2gw5A1 SER 105 HB2 -0.00 0.04 0.04 -0.04 3.95 3.98 2gw5A1 SER 105 HB3 -0.00 0.01 -0.23 -0.04 3.93 3.66 2gw5A1 ALA 106 H -0.00 0.21 0.10 -0.55 8.40 8.16 2gw5A1 ALA 106 HA -0.01 0.27 0.98 -0.75 4.34 4.82 2gw5A1 ALA 106 HB3 -0.01 0.02 -0.26 -0.04 1.41 1.12 2gw5A1 GLN 107 H -0.02 0.81 0.24 -0.55 8.47 8.95 2gw5A1 GLN 107 HA -0.02 0.18 0.76 -0.75 4.36 4.53 2gw5A1 GLN 107 HB2 -0.02 -0.01 0.10 -0.04 2.15 2.18 2gw5A1 GLN 107 HB3 -0.02 -0.00 -0.00 -0.04 2.02 1.95 2gw5A1 GLN 107 HG2 -0.02 -0.02 -0.38 -0.04 2.40 1.95 2gw5A1 GLN 107 HG3 -0.03 -0.02 -0.16 -0.04 2.39 2.14 2gw5A1 GLN 107 HE21 -0.01 0.02 -0.15 -0.04 6.97 6.79 2gw5A1 GLN 107 HE22 -0.02 -0.08 -0.34 -0.04 7.69 7.21 2gw5A1 PRO 108 HA -0.02 0.04 0.39 -0.51 4.44 4.34 2gw5A1 PRO 108 HB2 -0.02 0.03 0.06 -0.04 2.28 2.31 2gw5A1 PRO 108 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.08 2gw5A1 PRO 108 HG2 -0.02 0.06 0.11 -0.04 2.03 2.14 2gw5A1 PRO 108 HG3 -0.02 0.01 0.12 -0.04 2.03 2.10 2gw5A1 PRO 108 HD2 -0.03 0.13 0.29 -0.04 3.68 4.02 2gw5A1 PRO 108 HD3 -0.02 0.12 0.46 -0.04 3.65 4.17 2gw5A1 SER 109 H -0.02 0.28 -0.19 -0.55 8.46 7.98 2gw5A1 SER 109 HA -0.01 0.20 0.82 -0.75 4.49 4.75 2gw5A1 SER 109 HB2 -0.01 0.05 -0.27 -0.04 3.95 3.67 2gw5A1 SER 109 HB3 -0.02 0.07 -0.04 -0.04 3.93 3.90 2gw5A1 PRO 110 HA -0.01 0.15 0.55 -0.51 4.44 4.62 2gw5A1 PRO 110 HB2 0.02 0.13 0.16 -0.04 2.28 2.55 2gw5A1 PRO 110 HB3 0.01 -0.01 0.05 -0.04 2.02 2.03 2gw5A1 PRO 110 HG2 0.01 0.03 0.02 -0.04 2.03 2.05 2gw5A1 PRO 110 HG3 0.01 0.04 0.09 -0.04 2.03 2.13 2gw5A1 PRO 110 HD2 -0.00 0.08 0.21 -0.04 3.68 3.92 2gw5A1 PRO 110 HD3 -0.00 0.16 0.22 -0.04 3.65 3.99 2gw5A1 VAL 111 H -0.01 0.04 -0.34 -0.55 8.24 7.38 2gw5A1 VAL 111 HA -0.01 0.26 0.85 -0.75 4.13 4.47 2gw5A1 VAL 111 HB -0.01 -0.04 0.11 -0.04 2.12 2.13 2gw5A1 VAL 111 HG13 -0.01 -0.00 -0.08 -0.04 0.97 0.83 2gw5A1 VAL 111 HG23 -0.00 -0.01 -0.02 -0.04 0.95 0.88 2gw5A1 VAL 112 H -0.05 0.84 0.29 -0.55 8.24 8.77 2gw5A1 VAL 112 HA -0.06 0.12 0.91 -0.75 4.13 4.35 2gw5A1 VAL 112 HB -0.15 -0.02 -0.15 -0.04 2.12 1.75 2gw5A1 VAL 112 HG13 -0.14 0.06 -0.31 -0.04 0.97 0.54 2gw5A1 VAL 112 HG23 -0.09 0.03 -0.42 -0.04 0.95 0.43 2gw5A1 THR 113 H -0.05 0.12 0.10 -0.55 8.28 7.90 2gw5A1 THR 113 HA -0.04 0.05 0.52 -0.75 4.39 4.17 2gw5A1 THR 113 HB -0.03 -0.01 0.11 -0.04 4.32 4.35 2gw5A1 THR 113 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.12 2gw5A1 SER 114 H -0.03 0.11 0.17 -0.55 8.46 8.16 2gw5A1 SER 114 HA -0.06 0.10 0.31 -0.75 4.49 4.09 2gw5A1 SER 114 HB2 -0.01 0.06 0.14 -0.04 3.95 4.11 2gw5A1 SER 114 HB3 -0.01 -0.04 0.16 -0.04 3.93 4.00 2gw5A1 GLY 115 H -0.08 0.88 0.39 -0.55 8.43 9.08 2gw5A1 GLY 115 HA2 -0.04 -0.02 0.32 -0.51 4.01 3.77 2gw5A1 GLY 115 HA3 -0.03 0.03 0.43 -0.51 4.01 3.93 2gw5A1 GLY 116 H -0.09 0.70 -0.21 -0.55 8.43 8.27 2gw5A1 GLY 116 HA2 -0.06 0.09 0.64 -0.51 4.01 4.18 2gw5A1 GLY 116 HA3 -0.08 0.01 0.33 -0.51 4.01 3.76 2gw5A1 ARG 117 H -0.07 0.20 0.25 -0.55 8.46 8.28 2gw5A1 ARG 117 HA -0.13 0.26 0.98 -0.75 4.34 4.69 2gw5A1 ARG 117 HB2 -0.05 -0.07 0.03 -0.04 1.90 1.77 2gw5A1 ARG 117 HB3 -0.05 0.03 -0.00 -0.04 1.80 1.74 2gw5A1 ARG 117 HG2 -0.06 0.03 -0.24 -0.04 1.67 1.36 2gw5A1 ARG 117 HG3 -0.05 -0.03 -0.27 -0.04 1.67 1.28 2gw5A1 ARG 117 HD2 -0.02 -0.05 -0.09 -0.04 3.22 3.02 2gw5A1 ARG 117 HD3 -0.02 -0.01 -0.16 -0.04 3.22 2.99 2gw5A1 VAL 118 H -0.09 0.61 0.37 -0.55 8.24 8.59 2gw5A1 VAL 118 HA -0.05 0.13 0.73 -0.75 4.13 4.19 2gw5A1 VAL 118 HB -0.08 0.03 -0.25 -0.04 2.12 1.78 2gw5A1 VAL 118 HG13 -0.09 -0.01 -0.21 -0.04 0.97 0.62 2gw5A1 VAL 118 HG23 -0.04 0.05 -0.06 -0.04 0.95 0.86 2gw5A1 THR 119 H -0.03 0.39 0.26 -0.55 8.28 8.35 2gw5A1 THR 119 HA -0.00 0.31 1.07 -0.75 4.39 5.01 2gw5A1 THR 119 HB -0.02 0.11 0.22 -0.04 4.32 4.59 2gw5A1 THR 119 HG23 -0.02 -0.03 -0.20 -0.04 1.22 0.94 2gw5A1 LEU 120 H 0.04 0.66 0.35 -0.55 8.37 8.88 2gw5A1 LEU 120 HA -0.01 0.28 1.04 -0.75 4.35 4.90 2gw5A1 LEU 120 HB2 -0.02 -0.05 0.02 -0.04 1.64 1.55 2gw5A1 LEU 120 HB3 -0.04 0.00 -0.07 -0.04 1.64 1.49 2gw5A1 LEU 120 HG -0.12 0.00 -0.22 -0.04 1.64 1.26 2gw5A1 LEU 120 HD13 -0.26 -0.00 -0.20 -0.04 0.93 0.44 2gw5A1 LEU 120 HD23 -0.03 0.02 -0.28 -0.04 0.89 0.56 2gw5A1 GLN 121 H 0.00 0.71 0.32 -0.55 8.47 8.95 2gw5A1 GLN 121 HA 0.01 0.27 1.09 -0.75 4.36 4.98 2gw5A1 GLN 121 HB2 -0.04 -0.02 -0.11 -0.04 2.15 1.95 2gw5A1 GLN 121 HB3 -0.03 -0.03 0.00 -0.04 2.02 1.93 2gw5A1 GLN 121 HG2 -0.08 -0.03 -0.52 -0.04 2.40 1.73 2gw5A1 GLN 121 HG3 -0.10 0.06 -0.07 -0.04 2.39 2.24 2gw5A1 GLN 121 HE21 -0.04 -0.01 -0.11 -0.04 6.97 6.77 2gw5A1 GLN 121 HE22 -0.06 0.00 -0.12 -0.04 7.69 7.46 2gw5A1 CYS 122 H -0.11 0.65 0.35 -0.55 8.50 8.85 2gw5A1 CYS 122 HA -0.03 0.00 0.91 -0.75 4.58 4.70 2gw5A1 CYS 122 HB2 0.07 0.00 -0.15 -0.04 2.97 2.84 2gw5A1 CYS 122 HB3 -0.25 0.00 0.02 -0.04 2.97 2.69 2gw5A1 GLU 123 H -0.00 0.61 0.36 -0.55 8.60 9.03 2gw5A1 GLU 123 HA -0.10 0.33 1.13 -0.75 4.29 4.90 2gw5A1 GLU 123 HB2 -0.06 -0.04 -0.21 -0.04 2.09 1.74 2gw5A1 GLU 123 HB3 -0.00 -0.03 0.03 -0.04 1.99 1.94 2gw5A1 GLU 123 HG2 0.02 0.01 -0.12 -0.04 2.34 2.21 2gw5A1 GLU 123 HG3 -0.02 0.17 0.11 -0.04 2.34 2.57 2gw5A1 SER 124 H 0.16 0.81 0.36 -0.55 8.46 9.25 2gw5A1 SER 124 HA 0.19 0.12 1.01 -0.75 4.49 5.05 2gw5A1 SER 124 HB2 0.24 -0.08 0.11 -0.04 3.95 4.18 2gw5A1 SER 124 HB3 0.62 -0.07 -0.09 -0.04 3.93 4.35 2gw5A1 GLN 125 H 0.07 0.17 0.15 -0.55 8.47 8.31 2gw5A1 GLN 125 HA 0.01 0.11 0.68 -0.75 4.36 4.41 2gw5A1 GLN 125 HB2 0.03 0.01 0.09 -0.04 2.15 2.24 2gw5A1 GLN 125 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 2gw5A1 GLN 125 HG2 -0.01 0.00 -0.08 -0.04 2.40 2.28 2gw5A1 GLN 125 HG3 0.00 -0.00 0.07 -0.04 2.39 2.42 2gw5A1 GLN 125 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2gw5A1 GLN 125 HE22 -0.00 -0.00 -0.03 -0.04 7.69 7.61 2gw5A1 VAL 126 H -0.07 0.08 -0.05 -0.55 8.24 7.65 2gw5A1 VAL 126 HA -0.13 0.15 0.79 -0.75 4.13 4.18 2gw5A1 ALA 127 H -0.18 0.11 0.04 -0.55 8.40 7.83 2gw5A1 ALA 127 HA -0.05 0.12 0.14 -0.75 4.34 3.79 2gw5A1 ALA 127 HB3 -0.08 -0.00 -0.09 -0.04 1.41 1.19 2gw5A1 PHE 128 H 0.02 0.56 0.32 -0.55 8.34 8.69 2gw5A1 PHE 128 HA -0.29 0.13 0.86 -0.75 4.62 4.57 2gw5A1 PHE 128 HB2 -1.05 0.02 0.09 -0.04 3.15 2.17 2gw5A1 PHE 128 HB3 -0.71 0.08 0.20 -0.04 3.06 2.59 2gw5A1 PHE 128 HD2 -0.41 -0.01 -0.12 -0.04 7.28 6.70 2gw5A1 PHE 128 HE2 -0.37 -0.01 -0.12 -0.04 7.38 6.84 2gw5A1 PHE 128 HZ 0.07 0.10 -0.08 -0.04 7.32 7.37 2gw5A1 GLY 129 H -0.11 0.17 0.28 -0.55 8.43 8.22 2gw5A1 GLY 129 HA2 -0.05 0.17 0.70 -0.51 4.01 4.31 2gw5A1 GLY 129 HA3 -0.14 -0.16 0.47 -0.51 4.01 3.67 2gw5A1 GLY 130 H -0.72 0.46 0.12 -0.55 8.43 7.74 2gw5A1 GLY 130 HA2 -0.11 0.18 0.42 -0.51 4.01 3.99 2gw5A1 GLY 130 HA3 -0.56 0.07 0.22 -0.51 4.01 3.23 2gw5A1 PHE 131 H 0.19 0.16 0.15 -0.55 8.34 8.28 2gw5A1 PHE 131 HA -0.11 0.30 1.05 -0.75 4.62 5.10 2gw5A1 PHE 131 HB2 0.17 -0.08 -0.01 -0.04 3.15 3.18 2gw5A1 PHE 131 HB3 0.14 0.04 0.01 -0.04 3.06 3.21 2gw5A1 PHE 131 HD2 -0.01 0.01 -0.29 -0.04 7.28 6.95 2gw5A1 PHE 131 HE2 0.10 0.02 -0.35 -0.04 7.38 7.11 2gw5A1 PHE 131 HZ 0.21 0.04 -0.25 -0.04 7.32 7.27 2gw5A1 ILE 132 H 0.06 0.60 0.32 -0.55 8.25 8.69 2gw5A1 ILE 132 HA 0.01 0.32 1.12 -0.75 4.18 4.88 2gw5A1 ILE 132 HB -0.52 -0.14 -0.01 -0.04 1.89 1.18 2gw5A1 ILE 132 HG12 -0.50 -0.08 -0.41 -0.04 1.49 0.45 2gw5A1 ILE 132 HG13 -2.50 0.03 -0.24 -0.04 1.21 -1.53 2gw5A1 ILE 132 HG23 -0.57 0.00 -0.32 -0.04 0.93 0.00 2gw5A1 ILE 132 HD13 -0.39 0.04 -0.22 -0.04 0.88 0.28 2gw5A1 LEU 133 H -0.28 0.77 0.32 -0.55 8.37 8.64 2gw5A1 LEU 133 HA -0.27 0.13 0.92 -0.75 4.35 4.37 2gw5A1 LEU 133 HB2 -1.89 -0.06 -0.08 -0.04 1.64 -0.44 2gw5A1 LEU 133 HB3 -0.78 0.00 0.08 -0.04 1.64 0.91 2gw5A1 LEU 133 HG -0.12 0.06 -0.32 -0.04 1.64 1.22 2gw5A1 LEU 133 HD13 -0.24 0.02 -0.18 -0.04 0.93 0.49 2gw5A1 LEU 133 HD23 -0.40 -0.01 -0.17 -0.04 0.89 0.27 2gw5A1 CYS 134 H 0.04 0.70 0.28 -0.55 8.50 8.98 2gw5A1 CYS 134 HA 0.07 0.33 1.07 -0.75 4.58 5.30 2gw5A1 CYS 134 HB2 0.22 -0.11 -0.08 -0.04 2.97 2.96 2gw5A1 CYS 134 HB3 0.14 0.17 -0.24 -0.04 2.97 3.00 2gw5A1 LYS 135 H 0.05 0.73 0.23 -0.55 8.42 8.88 2gw5A1 LYS 135 HA -0.35 0.21 0.88 -0.75 4.32 4.31 2gw5A1 LYS 135 HB2 0.02 -0.05 0.11 -0.04 1.87 1.91 2gw5A1 LYS 135 HB3 -0.07 0.03 0.30 -0.04 1.79 2.02 2gw5A1 LYS 135 HG2 -0.29 0.04 0.03 -0.04 1.46 1.20 2gw5A1 LYS 135 HG3 -0.55 -0.02 0.12 -0.04 1.46 0.98 2gw5A1 LYS 135 HD2 -0.06 -0.03 0.03 -0.04 1.69 1.59 2gw5A1 LYS 135 HD3 -0.25 -0.01 0.05 -0.04 1.68 1.43 2gw5A1 LYS 135 HE2 -0.70 0.12 0.13 -0.04 2.99 2.50 2gw5A1 LYS 135 HE3 -0.77 -0.08 0.05 -0.04 2.99 2.14 2gw5A1 GLU 136 H -0.20 0.63 0.17 -0.55 8.60 8.65 2gw5A1 GLU 136 HA -0.04 0.24 0.68 -0.75 4.29 4.41 2gw5A1 GLU 136 HB2 -0.06 -0.05 -0.01 -0.04 2.09 1.94 2gw5A1 GLU 136 HB3 -0.02 0.02 -0.03 -0.04 1.99 1.92 2gw5A1 GLU 136 HG2 -0.01 -0.00 -0.46 -0.04 2.34 1.82 2gw5A1 GLU 136 HG3 -0.03 -0.05 -0.40 -0.04 2.34 1.82 2gw5A1 GLN 143 HA 0.05 -0.05 0.27 -0.75 4.36 3.87 2gw5A1 CYS 144 H 0.09 0.14 0.17 -0.55 8.50 8.36 2gw5A1 CYS 144 HA 0.06 0.31 1.13 -0.75 4.58 5.33 2gw5A1 CYS 144 HB2 0.19 -0.03 -0.01 -0.04 2.97 3.09 2gw5A1 CYS 144 HB3 0.04 -0.03 -0.12 -0.04 2.97 2.82 2gw5A1 LEU 145 H -0.02 0.71 0.39 -0.55 8.37 8.91 2gw5A1 LEU 145 HA 0.09 0.15 0.89 -0.75 4.35 4.72 2gw5A1 LEU 145 HB2 0.06 -0.05 0.14 -0.04 1.64 1.75 2gw5A1 LEU 145 HB3 0.20 0.06 0.03 -0.04 1.64 1.90 2gw5A1 LEU 145 HG 0.08 0.02 -0.21 -0.04 1.64 1.49 2gw5A1 LEU 145 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.01 2gw5A1 LEU 145 HD23 0.09 0.05 0.03 -0.04 0.89 1.02 2gw5A1 ASN 146 H 0.12 0.15 0.15 -0.55 8.53 8.41 2gw5A1 ASN 146 HA 0.22 0.27 1.28 -0.75 4.76 5.78 2gw5A1 ASN 146 HB2 0.22 0.09 0.07 -0.04 2.88 3.22 2gw5A1 ASN 146 HB3 0.10 -0.02 0.04 -0.04 2.79 2.87 2gw5A1 ASN 146 HD21 0.07 0.01 -0.02 -0.04 7.03 7.04 2gw5A1 ASN 146 HD22 0.02 0.01 -0.10 -0.04 7.74 7.64 2gw5A1 SER 147 H 0.27 0.40 0.28 -0.55 8.46 8.87 2gw5A1 SER 147 HA -0.06 0.12 0.56 -0.75 4.49 4.35 2gw5A1 SER 147 HB2 -0.17 -0.01 0.18 -0.04 3.95 3.92 2gw5A1 SER 147 HB3 -0.12 -0.01 0.01 -0.04 3.93 3.78 2gw5A1 GLN 148 H -0.08 0.07 0.16 -0.55 8.47 8.08 2gw5A1 GLN 148 HA -0.06 0.13 0.74 -0.75 4.36 4.41 2gw5A1 PRO 149 HA -0.11 0.21 0.49 -0.51 4.44 4.52 2gw5A1 PRO 149 HB2 -0.06 -0.06 0.00 -0.04 2.28 2.12 2gw5A1 PRO 149 HB3 -0.02 0.01 0.04 -0.04 2.02 2.01 2gw5A1 PRO 149 HG2 -0.00 0.01 0.08 -0.04 2.03 2.08 2gw5A1 PRO 149 HG3 0.03 0.09 0.08 -0.04 2.03 2.19 2gw5A1 PRO 149 HD2 -0.09 0.04 0.22 -0.04 3.68 3.82 2gw5A1 PRO 149 HD3 -0.03 0.16 0.31 -0.04 3.65 4.04 2gw5A1 HIS 150 H -0.03 0.69 0.35 -0.55 8.41 8.87 2gw5A1 HIS 150 HA -0.00 0.10 0.80 -0.75 4.63 4.76 2gw5A1 HIS 150 HB2 0.00 0.02 0.09 -0.04 3.26 3.34 2gw5A1 HIS 150 HB3 -0.00 -0.05 -0.04 -0.04 3.20 3.06 2gw5A1 HIS 150 HD2 0.05 0.03 -0.04 -0.04 6.97 6.97 2gw5A1 HIS 150 HE1 -0.01 -0.05 -0.03 -0.04 7.75 7.62 2gw5A1 ALA 151 H 0.04 0.19 0.10 -0.55 8.40 8.19 2gw5A1 ALA 151 HA 0.01 0.08 0.38 -0.75 4.34 4.06 2gw5A1 ALA 151 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2gw5A1 ARG 152 H 0.05 0.04 -0.08 -0.55 8.46 7.91 2gw5A1 ARG 152 HA 0.00 0.16 0.79 -0.75 4.34 4.53 2gw5A1 GLY 153 H 0.07 -0.03 -0.61 -0.55 8.43 7.32 2gw5A1 GLY 153 HA2 0.04 0.18 0.24 -0.51 4.01 3.96 2gw5A1 GLY 153 HA3 -0.02 0.08 0.36 -0.51 4.01 3.92 2gw5A1 SER 154 H 0.09 0.73 0.29 -0.55 8.46 9.03 2gw5A1 SER 154 HA -0.04 0.14 0.55 -0.75 4.49 4.39 2gw5A1 SER 154 HB2 -0.17 -0.07 0.21 -0.04 3.95 3.88 2gw5A1 SER 154 HB3 -0.38 0.02 -0.05 -0.04 3.93 3.48 2gw5A1 SER 155 H 0.01 0.16 0.13 -0.55 8.46 8.22 2gw5A1 SER 155 HA 0.22 0.18 0.84 -0.75 4.49 4.98 2gw5A1 SER 155 HB2 0.05 0.29 0.16 -0.04 3.95 4.41 2gw5A1 SER 155 HB3 0.02 -0.02 -0.07 -0.04 3.93 3.82 2gw5A1 ARG 156 H -0.00 0.11 -0.04 -0.55 8.46 7.97 2gw5A1 ARG 156 HA -0.61 0.27 0.50 -0.75 4.34 3.74 2gw5A1 ARG 156 HB2 -0.17 0.10 0.24 -0.04 1.90 2.02 2gw5A1 ARG 156 HB3 -0.09 -0.11 -0.29 -0.04 1.80 1.27 2gw5A1 ARG 156 HG2 -0.12 -0.07 -0.15 -0.04 1.67 1.28 2gw5A1 ARG 156 HG3 -0.16 0.05 -0.19 -0.04 1.67 1.33 2gw5A1 ARG 156 HD2 -0.08 -0.02 -0.12 -0.04 3.22 2.97 2gw5A1 ARG 156 HD3 -0.08 0.02 -0.10 -0.04 3.22 3.02 2gw5A1 ALA 157 H -0.57 0.59 0.38 -0.55 8.40 8.26 2gw5A1 ALA 157 HA -0.22 0.14 0.60 -0.75 4.34 4.11 2gw5A1 ALA 157 HB3 -0.25 0.01 0.01 -0.04 1.41 1.14 2gw5A1 ILE 158 H -0.33 0.21 0.18 -0.55 8.25 7.76 2gw5A1 ILE 158 HA -0.09 0.30 0.93 -0.75 4.18 4.57 2gw5A1 ILE 158 HB -0.14 -0.04 0.03 -0.04 1.89 1.70 2gw5A1 ILE 158 HG12 -0.06 0.00 -0.11 -0.04 1.49 1.28 2gw5A1 ILE 158 HG13 -0.07 0.07 0.05 -0.04 1.21 1.21 2gw5A1 ILE 158 HG23 -0.05 0.01 -0.21 -0.04 0.93 0.64 2gw5A1 ILE 158 HD13 -0.10 -0.04 -0.28 -0.04 0.88 0.42 2gw5A1 PHE 159 H 0.12 0.64 0.32 -0.55 8.34 8.87 2gw5A1 PHE 159 HA -0.02 0.14 0.88 -0.75 4.62 4.87 2gw5A1 PHE 159 HB2 -0.06 -0.04 -0.00 -0.04 3.15 3.00 2gw5A1 PHE 159 HB3 -0.02 0.10 -0.04 -0.04 3.06 3.05 2gw5A1 PHE 159 HD2 -0.03 0.11 -0.18 -0.04 7.28 7.14 2gw5A1 PHE 159 HE2 -0.02 -0.01 -0.41 -0.04 7.38 6.91 2gw5A1 PHE 159 HZ 0.07 -0.05 -0.43 -0.04 7.32 6.87 2gw5A1 SER 160 H 0.09 0.17 0.16 -0.55 8.46 8.34 2gw5A1 SER 160 HA 0.02 0.20 0.90 -0.75 4.49 4.86 2gw5A1 SER 160 HB2 0.01 -0.04 0.01 -0.04 3.95 3.88 2gw5A1 SER 160 HB3 0.03 -0.00 0.10 -0.04 3.93 4.02 2gw5A1 VAL 161 H -0.02 0.69 0.37 -0.55 8.24 8.74 2gw5A1 VAL 161 HA 0.08 0.19 0.88 -0.75 4.13 4.53 2gw5A1 VAL 161 HB -0.06 0.00 -0.12 -0.04 2.12 1.90 2gw5A1 VAL 161 HG13 -0.09 0.01 -0.08 -0.04 0.97 0.77 2gw5A1 VAL 161 HG23 0.25 -0.00 -0.11 -0.04 0.95 1.04 2gw5A1 GLY 162 H 0.09 0.22 0.10 -0.55 8.43 8.30 2gw5A1 GLY 162 HA2 -0.36 0.08 -0.18 -0.51 4.01 3.05 2gw5A1 GLY 162 HA3 -0.20 0.21 0.76 -0.51 4.01 4.27 2gw5A1 PRO 163 HA -0.13 0.37 0.22 -0.51 4.44 4.40 2gw5A1 PRO 163 HB2 -0.02 -0.05 -0.08 -0.04 2.28 2.10 2gw5A1 PRO 163 HB3 -0.03 0.23 0.07 -0.04 2.02 2.24 2gw5A1 PRO 163 HG2 0.05 -0.03 0.06 -0.04 2.03 2.08 2gw5A1 PRO 163 HG3 0.02 0.01 0.08 -0.04 2.03 2.10 2gw5A1 PRO 163 HD2 0.06 0.10 0.31 -0.04 3.68 4.12 2gw5A1 PRO 163 HD3 0.01 0.07 0.18 -0.04 3.65 3.87 2gw5A1 VAL 164 H -0.29 0.59 0.14 -0.55 8.24 8.13 2gw5A1 VAL 164 HA -1.10 0.12 0.64 -0.75 4.13 3.04 2gw5A1 VAL 164 HB -1.18 0.05 -0.08 -0.04 2.12 0.87 2gw5A1 VAL 164 HG13 -0.86 0.04 -0.16 -0.04 0.97 -0.05 2gw5A1 VAL 164 HG23 -0.28 0.00 -0.21 -0.04 0.95 0.41 2gw5A1 SER 165 H 0.37 0.20 0.17 -0.55 8.46 8.66 2gw5A1 SER 165 HA 0.06 0.16 0.94 -0.75 4.49 4.90 2gw5A1 SER 165 HB2 0.15 -0.11 0.07 -0.04 3.95 4.01 2gw5A1 SER 165 HB3 0.16 0.08 0.00 -0.04 3.93 4.13 2gw5A1 PRO 166 HA 0.09 0.20 0.54 -0.51 4.44 4.77 2gw5A1 PRO 166 HB2 0.05 0.01 -0.03 -0.04 2.28 2.27 2gw5A1 PRO 166 HB3 0.04 0.13 0.06 -0.04 2.02 2.21 2gw5A1 PRO 166 HG2 0.03 0.03 0.08 -0.04 2.03 2.13 2gw5A1 PRO 166 HG3 0.02 0.04 0.09 -0.04 2.03 2.14 2gw5A1 PRO 166 HD2 0.06 0.07 0.21 -0.04 3.68 3.98 2gw5A1 PRO 166 HD3 0.04 0.12 0.28 -0.04 3.65 4.06 2gw5A1 ASN 167 H 0.11 0.04 -0.20 -0.55 8.53 7.94 2gw5A1 ASN 167 HA 0.05 0.15 0.52 -0.75 4.76 4.73 2gw5A1 ARG 168 H 0.21 0.22 -0.39 -0.55 8.46 7.95 2gw5A1 ARG 168 HA -0.04 0.14 0.79 -0.75 4.34 4.48 2gw5A1 ARG 169 H -0.16 0.12 0.14 -0.55 8.46 8.00 2gw5A1 ARG 169 HA 0.08 0.19 0.87 -0.75 4.34 4.74 2gw5A1 ARG 169 HB2 -0.07 -0.02 0.11 -0.04 1.90 1.89 2gw5A1 ARG 169 HB3 -0.07 0.02 -0.02 -0.04 1.80 1.68 2gw5A1 ARG 169 HG2 0.04 -0.02 0.04 -0.04 1.67 1.69 2gw5A1 ARG 169 HG3 0.04 0.07 -0.00 -0.04 1.67 1.74 2gw5A1 ARG 169 HD2 0.01 0.01 -0.02 -0.04 3.22 3.18 2gw5A1 ARG 169 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2gw5A1 TRP 170 H 0.19 0.21 0.04 -0.55 7.97 7.86 2gw5A1 TRP 170 HA -0.07 0.18 0.77 -0.75 4.62 4.75 2gw5A1 TRP 170 HB2 0.04 -0.03 0.18 -0.04 3.23 3.39 2gw5A1 TRP 170 HB3 0.12 0.01 0.06 -0.04 3.23 3.37 2gw5A1 TRP 170 HD1 0.01 0.20 -0.14 -0.04 7.22 7.25 2gw5A1 TRP 170 HE1 0.02 0.02 0.03 -0.04 10.20 10.22 2gw5A1 TRP 170 HE3 0.24 0.00 -0.07 -0.04 7.59 7.71 2gw5A1 TRP 170 HZ2 0.02 -0.04 0.07 -0.04 7.44 7.45 2gw5A1 TRP 170 HZ3 0.10 -0.02 -0.04 -0.04 7.13 7.13 2gw5A1 TRP 170 HH2 0.04 0.07 -0.05 -0.04 7.19 7.21 2gw5A1 SER 171 H -0.22 0.35 0.12 -0.55 8.46 8.16 2gw5A1 SER 171 HA 0.04 0.22 0.90 -0.75 4.49 4.90 2gw5A1 SER 171 HB2 -0.10 0.08 0.10 -0.04 3.95 4.00 2gw5A1 SER 171 HB3 -0.03 -0.01 -0.03 -0.04 3.93 3.83 2gw5A1 HIS 172 H 0.10 0.60 0.36 -0.55 8.41 8.93 2gw5A1 HIS 172 HA 0.01 0.35 1.10 -0.75 4.63 5.34 2gw5A1 HIS 172 HB2 0.02 -0.01 -0.04 -0.04 3.26 3.19 2gw5A1 HIS 172 HB3 -0.03 -0.01 -0.10 -0.04 3.20 3.02 2gw5A1 HIS 172 HD2 0.15 0.08 -0.37 -0.04 6.97 6.78 2gw5A1 HIS 172 HE1 0.18 0.01 -0.10 -0.04 7.75 7.79 2gw5A1 ARG 173 H 0.07 0.61 0.31 -0.55 8.46 8.89 2gw5A1 ARG 173 HA -0.03 0.25 0.63 -0.75 4.34 4.43 2gw5A1 ARG 173 HB2 -0.01 -0.04 -0.06 -0.04 1.90 1.76 2gw5A1 ARG 173 HB3 -0.21 0.03 0.04 -0.04 1.80 1.62 2gw5A1 ARG 173 HG2 -0.02 0.12 -0.20 -0.04 1.67 1.53 2gw5A1 ARG 173 HG3 0.01 -0.11 -0.42 -0.04 1.67 1.11 2gw5A1 ARG 173 HD2 0.05 -0.04 -0.13 -0.04 3.22 3.06 2gw5A1 ARG 173 HD3 0.01 -0.02 -0.09 -0.04 3.22 3.07 2gw5A1 CYS 174 H -0.18 0.18 0.16 -0.55 8.50 8.10 2gw5A1 CYS 174 HA -0.10 0.00 1.00 -0.75 4.58 4.72 2gw5A1 CYS 174 HB2 -0.01 0.00 0.11 -0.04 2.97 3.02 2gw5A1 CYS 174 HB3 -0.10 0.00 -0.15 -0.04 2.97 2.67 2gw5A1 TYR 175 H 0.05 0.58 0.35 -0.55 8.29 8.72 2gw5A1 TYR 175 HA -0.02 0.22 0.84 -0.75 4.56 4.84 2gw5A1 TYR 175 HB2 -0.46 -0.03 -0.12 -0.04 3.06 2.40 2gw5A1 TYR 175 HB3 -0.02 0.03 -0.03 -0.04 2.98 2.92 2gw5A1 TYR 175 HD2 0.01 0.15 -0.32 -0.04 7.15 6.95 2gw5A1 TYR 175 HE2 0.18 0.01 -0.21 -0.04 6.85 6.79 2gw5A1 GLY 176 H -0.31 0.16 0.21 -0.55 8.43 7.94 2gw5A1 GLY 176 HA2 -1.07 0.28 1.02 -0.51 4.01 3.73 2gw5A1 GLY 176 HA3 -2.72 0.05 0.36 -0.51 4.01 1.19 2gw5A1 TYR 177 H -0.78 0.59 0.30 -0.55 8.29 7.85 2gw5A1 TYR 177 HA 0.08 0.10 0.30 -0.75 4.56 4.29 2gw5A1 TYR 177 HB2 0.22 0.25 0.12 -0.04 3.06 3.61 2gw5A1 TYR 177 HB3 0.01 0.01 -0.09 -0.04 2.98 2.86 2gw5A1 TYR 177 HD2 -0.20 0.09 -0.52 -0.04 7.15 6.48 2gw5A1 TYR 177 HE2 -0.08 0.03 -0.31 -0.04 6.85 6.45 2gw5A1 ASP 178 H 0.29 0.34 0.12 -0.55 8.40 8.60 2gw5A1 ASP 178 HA -0.03 -0.02 0.79 -0.75 4.63 4.62 2gw5A1 ASP 178 HB2 0.01 0.07 0.07 -0.04 2.71 2.82 2gw5A1 ASP 178 HB3 0.19 0.06 0.09 -0.04 2.70 2.99 2gw5A1 LEU 179 H 0.01 0.17 0.15 -0.55 8.37 8.16 2gw5A1 LEU 179 HA 0.22 0.12 0.17 -0.75 4.35 4.10 2gw5A1 LEU 179 HB2 0.02 -0.02 0.15 -0.04 1.64 1.75 2gw5A1 LEU 179 HB3 0.05 0.06 -0.05 -0.04 1.64 1.66 2gw5A1 LEU 179 HG 0.06 0.04 -0.02 -0.04 1.64 1.68 2gw5A1 LEU 179 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.65 2gw5A1 LEU 179 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 2gw5A1 ASN 180 H 0.07 -0.00 -0.28 -0.55 8.53 7.77 2gw5A1 ASN 180 HA 0.06 0.15 0.49 -0.75 4.76 4.71 2gw5A1 ASN 180 HB2 0.06 -0.05 0.00 -0.04 2.88 2.86 2gw5A1 ASN 180 HB3 0.06 0.04 0.08 -0.04 2.79 2.93 2gw5A1 ASN 180 HD21 0.03 0.01 0.00 -0.04 7.03 7.03 2gw5A1 ASN 180 HD22 0.03 0.00 0.01 -0.04 7.74 7.74 2gw5A1 SER 181 H 0.14 0.36 -0.56 -0.55 8.46 7.86 2gw5A1 SER 181 HA 0.10 0.20 0.51 -0.75 4.49 4.56 2gw5A1 SER 181 HB2 0.20 -0.05 0.18 -0.04 3.95 4.24 2gw5A1 SER 181 HB3 0.16 0.10 0.03 -0.04 3.93 4.18 2gw5A1 PRO 182 HA -0.01 0.10 0.17 -0.51 4.44 4.20 2gw5A1 PRO 182 HB2 -0.49 0.01 -0.05 -0.04 2.28 1.71 2gw5A1 PRO 182 HB3 -0.13 0.02 0.02 -0.04 2.02 1.89 2gw5A1 PRO 182 HG2 -1.22 0.02 -0.06 -0.04 2.03 0.73 2gw5A1 PRO 182 HG3 -0.27 0.06 0.01 -0.04 2.03 1.79 2gw5A1 PRO 182 HD2 -0.12 0.15 -0.02 -0.04 3.68 3.65 2gw5A1 PRO 182 HD3 -0.03 0.30 -0.10 -0.04 3.65 3.78 2gw5A1 TYR 183 H -0.16 0.11 -0.47 -0.55 8.29 7.23 2gw5A1 TYR 183 HA -0.11 0.15 0.62 -0.75 4.56 4.47 2gw5A1 TYR 183 HB2 -0.02 0.03 -0.08 -0.04 3.06 2.95 2gw5A1 TYR 183 HB3 -0.11 0.14 0.13 -0.04 2.98 3.10 2gw5A1 TYR 183 HD2 0.00 0.05 -0.15 -0.04 7.15 7.01 2gw5A1 TYR 183 HE2 0.02 0.07 -0.07 -0.04 6.85 6.83 2gw5A1 VAL 184 H 0.16 0.44 -0.20 -0.55 8.24 8.10 2gw5A1 VAL 184 HA -0.01 0.26 1.03 -0.75 4.13 4.65 2gw5A1 VAL 184 HB 0.24 0.06 0.19 -0.04 2.12 2.57 2gw5A1 VAL 184 HG13 0.04 -0.02 -0.12 -0.04 0.97 0.82 2gw5A1 VAL 184 HG23 0.19 -0.03 -0.06 -0.04 0.95 1.00 2gw5A1 TRP 185 H 0.10 0.66 0.30 -0.55 7.97 8.48 2gw5A1 TRP 185 HA 0.20 0.25 0.94 -0.75 4.62 5.26 2gw5A1 TRP 185 HB2 -0.14 -0.03 -0.06 -0.04 3.23 2.97 2gw5A1 TRP 185 HB3 -0.00 -0.04 -0.03 -0.04 3.23 3.11 2gw5A1 TRP 185 HD1 -0.02 0.12 -0.77 -0.04 7.22 6.51 2gw5A1 TRP 185 HE1 -0.30 0.38 -0.05 -0.04 10.20 10.19 2gw5A1 TRP 185 HE3 -1.49 -0.01 -0.22 -0.04 7.59 5.82 2gw5A1 TRP 185 HZ2 -0.11 0.02 -0.16 -0.04 7.44 7.15 2gw5A1 TRP 185 HZ3 -0.41 -0.01 -0.20 -0.04 7.13 6.47 2gw5A1 TRP 185 HH2 -0.09 0.01 -0.16 -0.04 7.19 6.90 2gw5A1 SER 186 H 0.35 0.65 0.29 -0.55 8.46 9.20 2gw5A1 SER 186 HA 0.34 -0.19 0.59 -0.75 4.49 4.48 2gw5A1 SER 186 HB2 0.32 0.24 -0.06 -0.04 3.95 4.41 2gw5A1 SER 186 HB3 0.10 -0.01 0.17 -0.04 3.93 4.15 2gw5A1 SER 187 H 0.20 0.64 0.19 -0.55 8.46 8.95 2gw5A1 SER 187 HA 0.20 0.00 0.71 -0.75 4.49 4.64 2gw5A1 SER 187 HB2 0.13 -0.05 0.13 -0.04 3.95 4.12 2gw5A1 SER 187 HB3 0.10 0.11 0.06 -0.04 3.93 4.16 2gw5A1 PRO 188 HA -0.72 0.10 0.44 -0.51 4.44 3.76 2gw5A1 PRO 188 HB2 -0.12 0.24 -0.07 -0.04 2.28 2.28 2gw5A1 PRO 188 HB3 -0.14 -0.03 0.01 -0.04 2.02 1.82 2gw5A1 PRO 188 HG2 0.05 0.02 0.04 -0.04 2.03 2.10 2gw5A1 PRO 188 HG3 0.14 0.02 0.02 -0.04 2.03 2.16 2gw5A1 PRO 188 HD2 0.13 0.04 0.21 -0.04 3.68 4.02 2gw5A1 PRO 188 HD3 0.30 0.09 0.16 -0.04 3.65 4.15 2gw5A1 SER 189 H -0.31 0.54 0.35 -0.55 8.46 8.49 2gw5A1 SER 189 HA -0.02 0.19 0.65 -0.75 4.49 4.56 2gw5A1 SER 189 HB2 -0.02 -0.06 0.15 -0.04 3.95 3.97 2gw5A1 SER 189 HB3 -0.05 -0.04 0.01 -0.04 3.93 3.81 2gw5A1 ASP 190 H -0.00 0.09 0.20 -0.55 8.40 8.14 2gw5A1 ASP 190 HA -0.00 0.04 0.59 -0.75 4.63 4.50 2gw5A1 ASP 190 HB2 0.01 -0.00 0.08 -0.04 2.71 2.76 2gw5A1 ASP 190 HB3 0.01 0.02 0.11 -0.04 2.70 2.80 2gw5A1 LEU 191 H 0.01 0.03 0.17 -0.55 8.37 8.03 2gw5A1 LEU 191 HA 0.01 0.22 0.43 -0.75 4.35 4.26 2gw5A1 LEU 191 HB2 0.01 -0.01 0.10 -0.04 1.64 1.70 2gw5A1 LEU 191 HB3 0.02 -0.05 0.07 -0.04 1.64 1.63 2gw5A1 LEU 191 HG 0.03 -0.01 -0.24 -0.04 1.64 1.38 2gw5A1 LEU 191 HD13 0.01 0.04 -0.15 -0.04 0.93 0.79 2gw5A1 LEU 191 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 2gw5A1 LEU 192 H 0.05 0.67 0.38 -0.55 8.37 8.93 2gw5A1 LEU 192 HA 0.04 0.15 0.94 -0.75 4.35 4.72 2gw5A1 LEU 192 HB2 0.03 0.08 -0.11 -0.04 1.64 1.60 2gw5A1 LEU 192 HB3 0.07 -0.05 0.03 -0.04 1.64 1.65 2gw5A1 LEU 192 HG 0.04 0.03 -0.02 -0.04 1.64 1.65 2gw5A1 LEU 192 HD13 0.02 -0.00 -0.22 -0.04 0.93 0.68 2gw5A1 LEU 192 HD23 0.07 -0.02 -0.45 -0.04 0.89 0.46 2gw5A1 GLU 193 H 0.05 0.18 0.12 -0.55 8.60 8.41 2gw5A1 GLU 193 HA 0.13 0.39 1.23 -0.75 4.29 5.28 2gw5A1 GLU 193 HB2 0.05 -0.03 0.01 -0.04 2.09 2.08 2gw5A1 GLU 193 HB3 0.08 0.06 0.02 -0.04 1.99 2.10 2gw5A1 GLU 193 HG2 0.04 -0.01 -0.15 -0.04 2.34 2.18 2gw5A1 GLU 193 HG3 0.04 -0.06 -0.22 -0.04 2.34 2.06 2gw5A1 LEU 194 H 0.21 0.44 0.31 -0.55 8.37 8.78 2gw5A1 LEU 194 HA 0.06 0.22 0.78 -0.75 4.35 4.65 2gw5A1 LEU 194 HB2 0.12 -0.07 0.06 -0.04 1.64 1.71 2gw5A1 LEU 194 HB3 -0.03 0.07 -0.00 -0.04 1.64 1.65 2gw5A1 LEU 194 HG 0.22 0.05 -0.06 -0.04 1.64 1.82 2gw5A1 LEU 194 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.63 2gw5A1 LEU 194 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 2gw5A1 LEU 195 H 0.02 0.57 0.29 -0.55 8.37 8.70 2gw5A1 LEU 195 HA 0.05 0.13 0.73 -0.75 4.35 4.51 2gw5A1 LEU 195 HB2 0.02 0.03 0.03 -0.04 1.64 1.67 2gw5A1 LEU 195 HB3 0.01 -0.06 0.14 -0.04 1.64 1.69 2gw5A1 LEU 195 HG 0.01 -0.03 -0.47 -0.04 1.64 1.11 2gw5A1 LEU 195 HD13 0.02 0.00 -0.10 -0.04 0.93 0.82 2gw5A1 LEU 195 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.79 2gw5A1 VAL 196 H 0.04 0.24 -0.03 -0.55 8.24 7.94 2gw5A1 VAL 196 HA -0.03 0.48 0.92 -0.75 4.13 4.75 2gw5A1 VAL 196 HB 0.03 -0.00 0.08 -0.04 2.12 2.20 2gw5A1 VAL 196 HG13 -0.02 0.01 -0.20 -0.04 0.97 0.72 2gw5A1 VAL 196 HG23 -0.11 0.02 -0.29 -0.04 0.95 0.52 2gw5A1 PRO 197 HA 0.01 0.01 0.27 -0.51 4.44 4.22 2gw5A1 PRO 197 HB2 -0.00 -0.02 0.01 -0.04 2.28 2.22 2gw5A1 PRO 197 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 2gw5A1 PRO 197 HG2 -0.01 0.00 -0.06 -0.04 2.03 1.92 2gw5A1 PRO 197 HG3 -0.00 0.02 -0.06 -0.04 2.03 1.95 2gw5A1 PRO 197 HD2 -0.02 0.05 0.04 -0.04 3.68 3.70 2gw5A1 PRO 197 HD3 -0.02 0.36 0.01 -0.04 3.65 3.96 2gw5A1 GLY 198 H 0.01 0.22 0.08 -0.55 8.43 8.20 2gw5A1 GLY 198 HA2 0.01 0.21 0.50 -0.51 4.01 4.22 2gw5A1 GLY 198 HA3 0.01 0.09 0.25 -0.51 4.01 3.85