============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 12 1.040 26.980 41.282 75.865 -99.200 -91.000 TRP6 12 1.020 28.267 39.848 77.236 -99.200 -91.000 HIS 21 0.900 40.928 29.946 61.263 -99.200 -91.000 TRP 26 1.040 23.219 38.032 51.217 -99.200 -91.000 TRP6 26 1.020 21.038 38.277 52.108 -99.200 -91.000 PHE 30 1.000 31.411 31.707 51.264 -99.200 -91.000 TYR 35 0.840 44.533 29.242 58.970 -99.200 -91.000 HIS 50 0.900 34.184 38.692 42.202 -99.200 -91.000 PHE 59 1.000 54.697 49.232 57.401 -99.200 -91.000 PHE 67 1.000 48.620 34.780 49.170 -99.200 -91.000 TYR 68 0.840 44.296 36.172 46.954 -99.200 -91.000 TYR 75 0.840 43.746 42.106 46.776 -99.200 -91.000 TYR 76 0.840 37.364 47.298 46.349 -99.200 -91.000 PHE 85 1.000 38.250 58.599 67.640 -99.200 -91.000 PHE 86 1.000 40.307 53.792 57.739 -99.200 -91.000 TYR 91 0.840 37.860 52.721 51.507 -99.200 -91.000 PHE 92 1.000 30.172 52.170 55.737 -99.200 -91.000 TYR 98 0.840 34.741 43.864 43.979 -99.200 -91.000 HIS 113 0.900 41.289 39.166 53.927 -99.200 -91.000 PHE 128 1.000 25.690 43.066 49.406 -99.200 -91.000 HIS 147 0.900 23.831 32.431 58.789 -99.200 -91.000 PHE 156 1.000 35.568 50.222 61.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gwoA1 PRO 25 HA 0.00 -0.01 0.19 -0.51 4.44 4.11 2gwoA1 PRO 25 HB2 0.00 -0.04 0.00 -0.04 2.28 2.21 2gwoA1 PRO 25 HB3 0.00 0.02 0.04 -0.04 2.02 2.04 2gwoA1 PRO 25 HG2 0.00 -0.06 0.09 -0.04 2.03 2.02 2gwoA1 PRO 25 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 2gwoA1 PRO 25 HD2 0.00 -0.02 -0.01 -0.04 3.68 3.61 2gwoA1 PRO 25 HD3 0.00 0.03 0.02 -0.04 3.65 3.66 2gwoA1 PRO 26 HA 0.01 0.01 0.51 -0.51 4.44 4.47 2gwoA1 PRO 26 HB2 0.01 0.03 -0.01 -0.04 2.28 2.27 2gwoA1 PRO 26 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2gwoA1 PRO 26 HG2 0.01 0.03 0.09 -0.04 2.03 2.11 2gwoA1 PRO 26 HG3 0.00 -0.07 0.07 -0.04 2.03 1.99 2gwoA1 PRO 26 HD2 0.00 0.11 0.16 -0.04 3.68 3.91 2gwoA1 PRO 26 HD3 0.00 0.14 0.16 -0.04 3.65 3.91 2gwoA1 THR 27 H 0.01 0.08 0.21 -0.55 8.28 8.03 2gwoA1 THR 27 HA 0.01 0.23 0.58 -0.75 4.39 4.46 2gwoA1 THR 27 HB 0.01 -0.04 0.17 -0.04 4.32 4.41 2gwoA1 THR 27 HG23 0.01 0.07 0.08 -0.04 1.22 1.33 2gwoA1 LEU 28 H 0.01 0.21 0.17 -0.55 8.37 8.21 2gwoA1 LEU 28 HA 0.01 0.13 0.37 -0.75 4.35 4.11 2gwoA1 LEU 28 HB2 0.00 0.07 0.14 -0.04 1.64 1.81 2gwoA1 LEU 28 HB3 -0.00 -0.03 0.12 -0.04 1.64 1.69 2gwoA1 LEU 28 HG -0.00 -0.02 -0.11 -0.04 1.64 1.47 2gwoA1 LEU 28 HD13 0.01 0.02 -0.03 -0.04 0.93 0.90 2gwoA1 LEU 28 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 2gwoA1 ALA 29 H 0.00 0.11 -0.05 -0.55 8.40 7.91 2gwoA1 ALA 29 HA -0.00 0.09 0.37 -0.75 4.34 4.05 2gwoA1 ALA 29 HB3 -0.00 0.03 0.05 -0.04 1.41 1.45 2gwoA1 SER 30 H 0.01 0.01 -0.45 -0.55 8.46 7.49 2gwoA1 SER 30 HA 0.03 0.08 0.38 -0.75 4.49 4.23 2gwoA1 SER 30 HB2 0.02 0.14 0.15 -0.04 3.95 4.21 2gwoA1 SER 30 HB3 0.02 0.06 -0.02 -0.04 3.93 3.95 2gwoA1 LEU 31 H 0.02 0.52 -0.10 -0.55 8.37 8.26 2gwoA1 LEU 31 HA 0.03 0.01 0.32 -0.75 4.35 3.96 2gwoA1 LEU 31 HB2 0.02 0.10 0.12 -0.04 1.64 1.84 2gwoA1 LEU 31 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.57 2gwoA1 LEU 31 HG 0.02 0.20 -0.07 -0.04 1.64 1.74 2gwoA1 LEU 31 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.78 2gwoA1 LEU 31 HD23 0.01 -0.02 -0.07 -0.04 0.89 0.78 2gwoA1 GLN 32 H 0.03 0.49 -0.29 -0.55 8.47 8.15 2gwoA1 GLN 32 HA 0.06 0.03 0.39 -0.75 4.36 4.08 2gwoA1 GLN 32 HB2 0.01 0.11 0.13 -0.04 2.15 2.36 2gwoA1 GLN 32 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 2gwoA1 GLN 32 HG2 0.02 -0.03 -0.02 -0.04 2.40 2.33 2gwoA1 GLN 32 HG3 0.01 0.31 0.05 -0.04 2.39 2.73 2gwoA1 GLN 32 HE21 -0.03 -0.05 0.00 -0.04 6.97 6.85 2gwoA1 GLN 32 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 2gwoA1 ARG 33 H 0.07 0.48 -0.08 -0.55 8.46 8.38 2gwoA1 ARG 33 HA 0.29 -0.01 0.41 -0.75 4.34 4.27 2gwoA1 ARG 33 HB2 0.09 0.13 0.25 -0.04 1.90 2.32 2gwoA1 ARG 33 HB3 0.15 -0.02 0.01 -0.04 1.80 1.90 2gwoA1 ARG 33 HG2 0.09 -0.03 0.04 -0.04 1.67 1.73 2gwoA1 ARG 33 HG3 0.05 0.14 0.08 -0.04 1.67 1.89 2gwoA1 ARG 33 HD2 0.04 -0.08 -0.06 -0.04 3.22 3.07 2gwoA1 ARG 33 HD3 0.07 0.02 0.00 -0.04 3.22 3.27 2gwoA1 LEU 34 H 0.08 0.62 -0.04 -0.55 8.37 8.48 2gwoA1 LEU 34 HA 0.04 -0.03 0.30 -0.75 4.35 3.91 2gwoA1 LEU 34 HB2 0.04 -0.07 0.05 -0.04 1.64 1.62 2gwoA1 LEU 34 HB3 0.04 0.17 0.14 -0.04 1.64 1.95 2gwoA1 LEU 34 HG 0.02 0.06 -0.28 -0.04 1.64 1.40 2gwoA1 LEU 34 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 2gwoA1 LEU 34 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.80 2gwoA1 LEU 35 H 0.09 0.41 -0.31 -0.55 8.37 8.02 2gwoA1 LEU 35 HA 0.05 0.03 0.43 -0.75 4.35 4.10 2gwoA1 LEU 35 HB2 0.11 0.06 0.19 -0.04 1.64 1.96 2gwoA1 LEU 35 HB3 0.09 0.05 0.07 -0.04 1.64 1.81 2gwoA1 LEU 35 HG 0.05 0.14 0.04 -0.04 1.64 1.84 2gwoA1 LEU 35 HD13 0.05 -0.07 -0.07 -0.04 0.93 0.81 2gwoA1 LEU 35 HD23 0.04 0.02 -0.02 -0.04 0.89 0.89 2gwoA1 TRP 36 H 0.32 0.48 0.05 -0.55 7.97 8.27 2gwoA1 TRP 36 HA 0.00 0.05 0.50 -0.75 4.62 4.42 2gwoA1 TRP 36 HB2 0.00 -0.08 0.07 -0.04 3.23 3.19 2gwoA1 TRP 36 HB3 0.00 0.08 0.17 -0.04 3.23 3.44 2gwoA1 TRP 36 HD1 -0.00 0.05 0.16 -0.04 7.22 7.39 2gwoA1 TRP 36 HE1 -0.00 -0.05 -0.02 -0.04 10.20 10.09 2gwoA1 TRP 36 HE3 -0.00 -0.01 -0.02 -0.04 7.59 7.52 2gwoA1 TRP 36 HZ2 -0.00 -0.03 -0.02 -0.04 7.44 7.35 2gwoA1 TRP 36 HZ3 -0.00 -0.02 -0.02 -0.04 7.13 7.05 2gwoA1 TRP 36 HH2 -0.00 -0.02 -0.02 -0.04 7.19 7.11 2gwoA1 VAL 37 H 0.02 0.72 0.04 -0.55 8.24 8.48 2gwoA1 VAL 37 HA -1.06 -0.04 0.33 -0.75 4.13 2.61 2gwoA1 VAL 37 HB -0.05 0.09 0.01 -0.04 2.12 2.13 2gwoA1 VAL 37 HG13 -0.11 -0.02 -0.17 -0.04 0.97 0.63 2gwoA1 VAL 37 HG23 0.20 -0.02 0.01 -0.04 0.95 1.11 2gwoA1 ARG 38 H -0.13 0.35 -0.28 -0.55 8.46 7.84 2gwoA1 ARG 38 HA -0.16 0.17 0.88 -0.75 4.34 4.47 2gwoA1 ARG 38 HB2 -0.06 0.09 0.13 -0.04 1.90 2.01 2gwoA1 ARG 38 HB3 -0.07 -0.01 0.14 -0.04 1.80 1.82 2gwoA1 ARG 38 HG2 -0.09 -0.08 -0.23 -0.04 1.67 1.23 2gwoA1 ARG 38 HG3 -0.05 -0.03 -0.02 -0.04 1.67 1.54 2gwoA1 ARG 38 HD2 -0.05 -0.06 -0.05 -0.04 3.22 3.02 2gwoA1 ARG 38 HD3 -0.05 -0.00 -0.02 -0.04 3.22 3.11 2gwoA1 GLN 39 H -0.25 0.31 -0.24 -0.55 8.47 7.74 2gwoA1 GLN 39 HA -0.06 0.13 0.87 -0.75 4.36 4.54 2gwoA1 GLN 39 HB2 -0.15 0.01 0.10 -0.04 2.15 2.07 2gwoA1 GLN 39 HB3 -0.05 0.01 0.03 -0.04 2.02 1.97 2gwoA1 GLN 39 HG2 -0.02 0.03 0.02 -0.04 2.40 2.39 2gwoA1 GLN 39 HG3 -0.06 0.19 0.14 -0.04 2.39 2.62 2gwoA1 GLN 39 HE21 0.10 -0.14 -0.12 -0.04 6.97 6.76 2gwoA1 GLN 39 HE22 0.10 0.14 -0.17 -0.04 7.69 7.72 2gwoA1 ALA 40 H -0.04 0.09 0.15 -0.55 8.40 8.06 2gwoA1 ALA 40 HA -0.05 0.10 0.56 -0.75 4.34 4.19 2gwoA1 ALA 40 HB3 -0.03 0.01 0.10 -0.04 1.41 1.45 2gwoA1 ALA 41 H -0.03 0.09 0.16 -0.55 8.40 8.07 2gwoA1 ALA 41 HA -0.03 0.12 0.38 -0.75 4.34 4.06 2gwoA1 ALA 41 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.44 2gwoA1 THR 42 H -0.02 0.08 -0.08 -0.55 8.28 7.71 2gwoA1 THR 42 HA -0.02 0.26 0.99 -0.75 4.39 4.86 2gwoA1 THR 42 HB -0.03 -0.02 0.03 -0.04 4.32 4.26 2gwoA1 THR 42 HG23 -0.02 -0.00 -0.18 -0.04 1.22 0.98 2gwoA1 LEU 43 H -0.04 0.20 0.11 -0.55 8.37 8.10 2gwoA1 LEU 43 HA -0.01 0.15 0.96 -0.75 4.35 4.70 2gwoA1 LEU 43 HB2 0.00 0.04 -0.06 -0.04 1.64 1.58 2gwoA1 LEU 43 HB3 -0.02 -0.07 0.13 -0.04 1.64 1.64 2gwoA1 LEU 43 HG -0.00 0.29 -0.20 -0.04 1.64 1.69 2gwoA1 LEU 43 HD13 0.03 -0.00 0.07 -0.04 0.93 0.99 2gwoA1 LEU 43 HD23 0.02 -0.02 -0.04 -0.04 0.89 0.82 2gwoA1 ASN 44 H -0.00 0.17 0.09 -0.55 8.53 8.24 2gwoA1 ASN 44 HA -0.12 0.09 0.56 -0.75 4.76 4.53 2gwoA1 ASN 44 HB2 0.05 0.11 -0.00 -0.04 2.88 2.99 2gwoA1 ASN 44 HB3 0.04 -0.11 0.19 -0.04 2.79 2.87 2gwoA1 ASN 44 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 2gwoA1 ASN 44 HD22 0.05 0.10 0.05 -0.04 7.74 7.89 2gwoA1 HIS 45 H -0.00 0.15 0.18 -0.55 8.41 8.19 2gwoA1 HIS 45 HA 0.07 0.09 0.51 -0.75 4.63 4.55 2gwoA1 HIS 45 HB2 0.14 0.07 0.11 -0.04 3.26 3.54 2gwoA1 HIS 45 HB3 0.19 -0.17 0.05 -0.04 3.20 3.22 2gwoA1 HIS 45 HD2 0.05 0.05 0.04 -0.04 6.97 7.06 2gwoA1 HIS 45 HE1 -0.33 0.02 0.01 -0.04 7.75 7.40 2gwoA1 ILE 46 H 0.15 0.17 -0.06 -0.55 8.25 7.95 2gwoA1 ILE 46 HA 0.15 0.34 0.79 -0.75 4.18 4.71 2gwoA1 ILE 46 HB 0.14 -0.08 -0.20 -0.04 1.89 1.71 2gwoA1 ILE 46 HG12 0.29 0.03 -0.34 -0.04 1.49 1.43 2gwoA1 ILE 46 HG13 0.21 0.10 -0.23 -0.04 1.21 1.25 2gwoA1 ILE 46 HG23 0.13 -0.02 -0.12 -0.04 0.93 0.88 2gwoA1 ILE 46 HD13 -0.00 -0.01 -0.22 -0.04 0.88 0.60 2gwoA1 ASP 47 H 0.17 0.59 0.32 -0.55 8.40 8.94 2gwoA1 ASP 47 HA 0.15 0.12 0.81 -0.75 4.63 4.96 2gwoA1 ASP 47 HB2 0.10 -0.06 -0.03 -0.04 2.71 2.68 2gwoA1 ASP 47 HB3 0.10 0.18 0.01 -0.04 2.70 2.95 2gwoA1 GLU 48 H -0.00 0.20 0.14 -0.55 8.60 8.39 2gwoA1 GLU 48 HA -0.65 0.17 0.75 -0.75 4.29 3.81 2gwoA1 GLU 48 HB2 -0.50 -0.03 0.07 -0.04 2.09 1.59 2gwoA1 GLU 48 HB3 -0.26 0.01 0.19 -0.04 1.99 1.89 2gwoA1 GLU 48 HG2 -0.44 0.06 -0.13 -0.04 2.34 1.79 2gwoA1 GLU 48 HG3 -1.13 0.02 -0.01 -0.04 2.34 1.17 2gwoA1 VAL 49 H -0.12 0.43 0.32 -0.55 8.24 8.32 2gwoA1 VAL 49 HA -0.16 0.21 0.78 -0.75 4.13 4.21 2gwoA1 VAL 49 HB 0.08 -0.01 0.11 -0.04 2.12 2.27 2gwoA1 VAL 49 HG13 0.07 0.00 -0.16 -0.04 0.97 0.84 2gwoA1 VAL 49 HG23 0.06 -0.00 -0.17 -0.04 0.95 0.79 2gwoA1 TRP 50 H -0.11 0.38 0.04 -0.55 7.97 7.73 2gwoA1 TRP 50 HA -0.13 0.14 0.48 -0.75 4.62 4.36 2gwoA1 TRP 50 HB2 -0.02 0.08 -0.28 -0.04 3.23 2.96 2gwoA1 TRP 50 HB3 -0.05 -0.09 -0.14 -0.04 3.23 2.91 2gwoA1 TRP 50 HD1 0.07 -0.00 -0.18 -0.04 7.22 7.07 2gwoA1 TRP 50 HE1 0.17 0.02 -0.07 -0.04 10.20 10.28 2gwoA1 TRP 50 HE3 -0.01 0.10 0.07 -0.04 7.59 7.71 2gwoA1 TRP 50 HZ2 0.00 0.02 -0.02 -0.04 7.44 7.40 2gwoA1 TRP 50 HZ3 -0.01 -0.02 0.01 -0.04 7.13 7.07 2gwoA1 TRP 50 HH2 -0.02 0.00 0.00 -0.04 7.19 7.13 2gwoA1 PRO 51 HA -0.31 -0.03 0.45 -0.51 4.44 4.04 2gwoA1 PRO 51 HB2 -0.47 0.07 0.13 -0.04 2.28 1.97 2gwoA1 PRO 51 HB3 -0.31 0.05 0.09 -0.04 2.02 1.80 2gwoA1 PRO 51 HG2 -0.78 0.05 0.07 -0.04 2.03 1.34 2gwoA1 PRO 51 HG3 -0.50 0.03 0.07 -0.04 2.03 1.59 2gwoA1 PRO 51 HD2 -2.83 0.12 0.14 -0.04 3.68 1.07 2gwoA1 PRO 51 HD3 -1.08 0.13 0.16 -0.04 3.65 2.81 2gwoA1 SER 52 H -0.25 0.08 0.25 -0.55 8.46 7.99 2gwoA1 SER 52 HA 0.01 -0.01 0.38 -0.75 4.49 4.11 2gwoA1 SER 52 HB2 -0.01 0.23 0.01 -0.04 3.95 4.14 2gwoA1 SER 52 HB3 0.07 0.09 0.35 -0.04 3.93 4.41 2gwoA1 LEU 53 H -0.18 0.60 -0.33 -0.55 8.37 7.91 2gwoA1 LEU 53 HA 0.10 0.20 0.97 -0.75 4.35 4.86 2gwoA1 LEU 53 HB2 0.26 0.11 -0.21 -0.04 1.64 1.77 2gwoA1 LEU 53 HB3 0.14 -0.12 -0.03 -0.04 1.64 1.58 2gwoA1 LEU 53 HG -0.13 0.04 -0.09 -0.04 1.64 1.41 2gwoA1 LEU 53 HD13 -0.10 -0.02 -0.14 -0.04 0.93 0.63 2gwoA1 LEU 53 HD23 -0.02 -0.00 -0.14 -0.04 0.89 0.69 2gwoA1 PHE 54 H 0.37 0.98 0.41 -0.55 8.34 9.55 2gwoA1 PHE 54 HA 0.04 0.26 1.23 -0.75 4.62 5.40 2gwoA1 PHE 54 HB2 0.04 -0.08 0.02 -0.04 3.15 3.09 2gwoA1 PHE 54 HB3 0.05 -0.04 -0.12 -0.04 3.06 2.90 2gwoA1 PHE 54 HD2 0.03 0.12 -0.31 -0.04 7.28 7.08 2gwoA1 PHE 54 HE2 0.01 0.05 -0.11 -0.04 7.38 7.28 2gwoA1 PHE 54 HZ 0.00 0.07 -0.04 -0.04 7.32 7.31 2gwoA1 LEU 55 H 0.15 0.67 0.39 -0.55 8.37 9.04 2gwoA1 LEU 55 HA 0.10 0.24 0.98 -0.75 4.35 4.92 2gwoA1 LEU 55 HB2 0.08 0.07 0.13 -0.04 1.64 1.88 2gwoA1 LEU 55 HB3 0.08 0.06 0.00 -0.04 1.64 1.74 2gwoA1 LEU 55 HG 0.05 0.02 -0.20 -0.04 1.64 1.48 2gwoA1 LEU 55 HD13 0.04 0.02 -0.11 -0.04 0.93 0.84 2gwoA1 LEU 55 HD23 0.03 0.02 -0.21 -0.04 0.89 0.70 2gwoA1 GLY 56 H 0.14 0.44 0.32 -0.55 8.43 8.78 2gwoA1 GLY 56 HA2 0.14 0.33 0.83 -0.51 4.01 4.80 2gwoA1 GLY 56 HA3 0.14 0.00 0.36 -0.51 4.01 4.00 2gwoA1 ASP 57 H 0.15 0.53 0.25 -0.55 8.40 8.79 2gwoA1 ASP 57 HA 0.14 -0.10 0.48 -0.75 4.63 4.39 2gwoA1 ASP 57 HB2 0.14 0.09 0.13 -0.04 2.71 3.02 2gwoA1 ASP 57 HB3 0.14 0.16 -0.13 -0.04 2.70 2.82 2gwoA1 ALA 58 H 0.09 0.40 0.11 -0.55 8.40 8.45 2gwoA1 ALA 58 HA -0.20 0.09 0.43 -0.75 4.34 3.91 2gwoA1 ALA 58 HB3 0.03 0.03 0.15 -0.04 1.41 1.58 2gwoA1 TYR 59 H 0.13 0.09 -0.16 -0.55 8.29 7.81 2gwoA1 TYR 59 HA -0.11 0.14 0.44 -0.75 4.56 4.28 2gwoA1 TYR 59 HB2 -0.12 0.04 0.09 -0.04 3.06 3.03 2gwoA1 TYR 59 HB3 -0.28 -0.04 0.07 -0.04 2.98 2.68 2gwoA1 TYR 59 HD2 -0.45 -0.02 -0.09 -0.04 7.15 6.55 2gwoA1 TYR 59 HE2 -0.13 0.02 -0.03 -0.04 6.85 6.67 2gwoA1 ALA 60 H 0.05 0.08 -0.27 -0.55 8.40 7.71 2gwoA1 ALA 60 HA -0.10 0.08 0.41 -0.75 4.34 3.98 2gwoA1 ALA 60 HB3 0.07 0.03 -0.06 -0.04 1.41 1.41 2gwoA1 ALA 61 H -0.19 0.31 -0.24 -0.55 8.40 7.74 2gwoA1 ALA 61 HA -0.07 0.09 0.24 -0.75 4.34 3.85 2gwoA1 ALA 61 HB3 -0.76 -0.01 -0.04 -0.04 1.41 0.56 2gwoA1 ARG 62 H -0.18 0.27 -0.55 -0.55 8.46 7.45 2gwoA1 ARG 62 HA -0.06 0.15 0.69 -0.75 4.34 4.36 2gwoA1 ARG 62 HB2 -0.19 0.08 0.07 -0.04 1.90 1.83 2gwoA1 ARG 62 HB3 -0.08 -0.04 0.07 -0.04 1.80 1.71 2gwoA1 ARG 62 HG2 -0.56 -0.02 -0.07 -0.04 1.67 0.98 2gwoA1 ARG 62 HG3 -0.27 0.01 -0.09 -0.04 1.67 1.28 2gwoA1 ARG 62 HD2 -0.11 -0.01 -0.07 -0.04 3.22 2.99 2gwoA1 ARG 62 HD3 -0.13 0.00 -0.03 -0.04 3.22 3.02 2gwoA1 ASP 63 H -0.14 0.29 -0.39 -0.55 8.40 7.60 2gwoA1 ASP 63 HA -0.11 0.06 0.64 -0.75 4.63 4.47 2gwoA1 ASP 63 HB2 -0.48 0.15 0.13 -0.04 2.71 2.47 2gwoA1 ASP 63 HB3 -0.17 0.08 0.26 -0.04 2.70 2.83 2gwoA1 LYS 64 H 0.01 0.37 0.08 -0.55 8.42 8.33 2gwoA1 LYS 64 HA 0.08 0.12 0.27 -0.75 4.32 4.03 2gwoA1 LYS 64 HB2 -0.06 -0.05 0.09 -0.04 1.87 1.82 2gwoA1 LYS 64 HB3 -0.03 0.01 -0.03 -0.04 1.79 1.71 2gwoA1 LYS 64 HG2 -0.01 0.03 -0.02 -0.04 1.46 1.41 2gwoA1 LYS 64 HG3 -0.07 0.10 0.01 -0.04 1.46 1.46 2gwoA1 LYS 64 HD2 -0.23 -0.05 0.05 -0.04 1.69 1.42 2gwoA1 LYS 64 HD3 -0.22 -0.04 0.03 -0.04 1.68 1.41 2gwoA1 LYS 64 HE2 -1.05 0.30 0.12 -0.04 2.99 2.32 2gwoA1 LYS 64 HE3 -1.30 -0.03 0.06 -0.04 2.99 1.68 2gwoA1 SER 65 H -0.03 0.09 -0.16 -0.55 8.46 7.81 2gwoA1 SER 65 HA -0.02 0.11 0.40 -0.75 4.49 4.22 2gwoA1 SER 65 HB2 -0.02 0.04 0.08 -0.04 3.95 4.01 2gwoA1 SER 65 HB3 -0.03 -0.07 0.07 -0.04 3.93 3.87 2gwoA1 LYS 66 H -0.03 0.08 -0.21 -0.55 8.42 7.70 2gwoA1 LYS 66 HA -0.01 0.04 0.34 -0.75 4.32 3.94 2gwoA1 LYS 66 HB2 -0.01 -0.06 0.09 -0.04 1.87 1.84 2gwoA1 LYS 66 HB3 -0.04 0.23 0.13 -0.04 1.79 2.07 2gwoA1 LYS 66 HG2 -0.03 0.05 -0.26 -0.04 1.46 1.17 2gwoA1 LYS 66 HG3 0.01 -0.00 -0.02 -0.04 1.46 1.40 2gwoA1 LYS 66 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2gwoA1 LYS 66 HD3 0.07 -0.02 -0.07 -0.04 1.68 1.61 2gwoA1 LYS 66 HE2 0.08 0.03 -0.01 -0.04 2.99 3.05 2gwoA1 LYS 66 HE3 0.04 -0.01 0.00 -0.04 2.99 2.99 2gwoA1 LEU 67 H -0.02 0.45 -0.23 -0.55 8.37 8.03 2gwoA1 LEU 67 HA -0.09 -0.01 0.31 -0.75 4.35 3.80 2gwoA1 LEU 67 HB2 0.03 0.06 0.06 -0.04 1.64 1.74 2gwoA1 LEU 67 HB3 -0.02 0.03 -0.12 -0.04 1.64 1.49 2gwoA1 LEU 67 HG -0.06 -0.05 -0.11 -0.04 1.64 1.39 2gwoA1 LEU 67 HD13 -0.03 0.02 -0.16 -0.04 0.93 0.72 2gwoA1 LEU 67 HD23 0.10 -0.02 -0.19 -0.04 0.89 0.74 2gwoA1 ILE 68 H -0.02 0.52 -0.20 -0.55 8.25 8.00 2gwoA1 ILE 68 HA -0.03 0.07 0.46 -0.75 4.18 3.93 2gwoA1 ILE 68 HB -0.02 0.09 0.16 -0.04 1.89 2.08 2gwoA1 ILE 68 HG12 -0.01 -0.04 0.01 -0.04 1.49 1.41 2gwoA1 ILE 68 HG13 -0.01 0.20 0.08 -0.04 1.21 1.44 2gwoA1 ILE 68 HG23 -0.01 -0.01 -0.06 -0.04 0.93 0.80 2gwoA1 ILE 68 HD13 -0.02 -0.06 -0.09 -0.04 0.88 0.68 2gwoA1 GLN 69 H -0.03 0.46 -0.16 -0.55 8.47 8.20 2gwoA1 GLN 69 HA -0.01 0.03 0.41 -0.75 4.36 4.03 2gwoA1 GLN 69 HB2 -0.02 0.14 0.17 -0.04 2.15 2.39 2gwoA1 GLN 69 HB3 -0.00 -0.05 -0.01 -0.04 2.02 1.92 2gwoA1 GLN 69 HG2 -0.00 -0.03 0.01 -0.04 2.40 2.33 2gwoA1 GLN 69 HG3 -0.01 0.19 -0.03 -0.04 2.39 2.50 2gwoA1 GLN 69 HE21 0.01 -0.04 -0.03 -0.04 6.97 6.87 2gwoA1 GLN 69 HE22 0.00 0.01 -0.03 -0.04 7.69 7.64 2gwoA1 LEU 70 H -0.07 0.39 -0.21 -0.55 8.37 7.93 2gwoA1 LEU 70 HA -0.04 0.10 0.59 -0.75 4.35 4.24 2gwoA1 LEU 70 HB2 -0.25 0.01 -0.00 -0.04 1.64 1.35 2gwoA1 LEU 70 HB3 -0.42 -0.02 0.04 -0.04 1.64 1.19 2gwoA1 LEU 70 HG -0.07 0.04 -0.06 -0.04 1.64 1.51 2gwoA1 LEU 70 HD13 -0.26 -0.03 -0.15 -0.04 0.93 0.44 2gwoA1 LEU 70 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 2gwoA1 GLY 71 H -0.05 0.24 -0.66 -0.55 8.43 7.41 2gwoA1 GLY 71 HA2 -0.03 0.04 0.27 -0.51 4.01 3.78 2gwoA1 GLY 71 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 2gwoA1 ILE 72 H -0.10 0.33 -0.14 -0.55 8.25 7.79 2gwoA1 ILE 72 HA -0.05 0.11 0.40 -0.75 4.18 3.88 2gwoA1 ILE 72 HB -0.10 -0.03 0.02 -0.04 1.89 1.74 2gwoA1 ILE 72 HG12 -0.19 -0.12 -0.12 -0.04 1.49 1.02 2gwoA1 ILE 72 HG13 -0.20 0.02 -0.20 -0.04 1.21 0.79 2gwoA1 ILE 72 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.61 2gwoA1 ILE 72 HD13 -0.45 0.04 -0.23 -0.04 0.88 0.21 2gwoA1 THR 73 H 0.07 0.47 0.45 -0.55 8.28 8.72 2gwoA1 THR 73 HA -0.05 0.19 0.87 -0.75 4.39 4.65 2gwoA1 THR 73 HB 0.01 -0.04 0.11 -0.04 4.32 4.36 2gwoA1 THR 73 HG23 0.04 0.08 -0.12 -0.04 1.22 1.18 2gwoA1 HIS 74 H 0.12 0.37 0.31 -0.55 8.41 8.66 2gwoA1 HIS 74 HA 0.06 0.22 0.96 -0.75 4.63 5.12 2gwoA1 HIS 74 HB2 0.04 -0.02 0.03 -0.04 3.26 3.27 2gwoA1 HIS 74 HB3 0.19 -0.03 -0.08 -0.04 3.20 3.24 2gwoA1 HIS 74 HD2 -0.24 -0.04 -0.07 -0.04 6.97 6.57 2gwoA1 HIS 74 HE1 -0.05 0.03 -0.03 -0.04 7.75 7.65 2gwoA1 VAL 75 H 0.09 0.74 0.28 -0.55 8.24 8.80 2gwoA1 VAL 75 HA 0.05 0.29 1.07 -0.75 4.13 4.79 2gwoA1 VAL 75 HB -0.03 -0.03 0.06 -0.04 2.12 2.08 2gwoA1 VAL 75 HG13 0.19 -0.04 -0.26 -0.04 0.97 0.83 2gwoA1 VAL 75 HG23 -0.25 0.02 -0.28 -0.04 0.95 0.39 2gwoA1 VAL 76 H -0.02 0.77 0.34 -0.55 8.24 8.79 2gwoA1 VAL 76 HA -0.32 0.25 0.99 -0.75 4.13 4.29 2gwoA1 VAL 76 HB -0.16 -0.06 0.22 -0.04 2.12 2.09 2gwoA1 VAL 76 HG13 -0.51 -0.02 -0.12 -0.04 0.97 0.29 2gwoA1 VAL 76 HG23 -0.14 0.02 -0.15 -0.04 0.95 0.64 2gwoA1 ASN 77 H -0.41 0.55 0.20 -0.55 8.53 8.32 2gwoA1 ASN 77 HA -0.84 0.19 0.90 -0.75 4.76 4.25 2gwoA1 ASN 77 HB2 0.14 0.09 -0.02 -0.04 2.88 3.05 2gwoA1 ASN 77 HB3 -0.15 -0.06 0.20 -0.04 2.79 2.74 2gwoA1 ASN 77 HD21 0.14 0.36 -0.05 -0.04 7.03 7.43 2gwoA1 ASN 77 HD22 0.34 -0.12 0.03 -0.04 7.74 7.96 2gwoA1 ALA 78 H -0.40 0.72 0.30 -0.55 8.40 8.47 2gwoA1 ALA 78 HA -0.28 0.16 0.73 -0.75 4.34 4.19 2gwoA1 ALA 78 HB3 -0.20 -0.02 0.03 -0.04 1.41 1.18 2gwoA1 ALA 79 H -0.18 0.08 -0.41 -0.55 8.40 7.34 2gwoA1 ALA 79 HA -0.09 0.32 0.90 -0.75 4.34 4.71 2gwoA1 ALA 79 HB3 -0.00 -0.04 0.05 -0.04 1.41 1.37 2gwoA1 ALA 80 H -0.09 0.48 0.01 -0.55 8.40 8.26 2gwoA1 ALA 80 HA 0.04 0.22 0.43 -0.75 4.34 4.27 2gwoA1 ALA 80 HB3 0.03 -0.04 -0.14 -0.04 1.41 1.22 2gwoA1 GLY 81 H 0.01 0.10 -0.05 -0.55 8.43 7.94 2gwoA1 GLY 81 HA2 -0.04 0.02 0.30 -0.51 4.01 3.79 2gwoA1 GLY 81 HA3 -0.01 0.23 0.78 -0.51 4.01 4.49 2gwoA1 LYS 82 H -0.21 0.18 0.09 -0.55 8.42 7.92 2gwoA1 LYS 82 HA -0.15 0.11 0.35 -0.75 4.32 3.87 2gwoA1 LYS 82 HB2 -0.34 0.08 0.10 -0.04 1.87 1.67 2gwoA1 LYS 82 HB3 -0.25 -0.00 0.10 -0.04 1.79 1.61 2gwoA1 LYS 82 HG2 -0.50 -0.05 0.06 -0.04 1.46 0.92 2gwoA1 LYS 82 HG3 -1.62 0.02 -0.13 -0.04 1.46 -0.31 2gwoA1 LYS 82 HD2 -0.59 0.01 -0.03 -0.04 1.69 1.04 2gwoA1 LYS 82 HD3 -0.61 0.04 -0.05 -0.04 1.68 1.02 2gwoA1 LYS 82 HE2 -0.20 0.00 0.02 -0.04 2.99 2.77 2gwoA1 LYS 82 HE3 -0.18 -0.02 0.01 -0.04 2.99 2.76 2gwoA1 PHE 83 H -0.13 -0.04 -0.48 -0.55 8.34 7.14 2gwoA1 PHE 83 HA 0.00 0.25 0.82 -0.75 4.62 4.93 2gwoA1 PHE 83 HB2 0.00 -0.04 -0.04 -0.04 3.15 3.03 2gwoA1 PHE 83 HB3 0.00 0.03 0.10 -0.04 3.06 3.15 2gwoA1 PHE 83 HD2 0.01 0.05 -0.04 -0.04 7.28 7.25 2gwoA1 PHE 83 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 2gwoA1 PHE 83 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 2gwoA1 GLN 84 H 0.03 0.27 -0.48 -0.55 8.47 7.75 2gwoA1 GLN 84 HA 0.05 0.13 0.73 -0.75 4.36 4.52 2gwoA1 GLN 84 HB2 0.01 0.19 -0.18 -0.04 2.15 2.14 2gwoA1 GLN 84 HB3 0.02 -0.12 0.19 -0.04 2.02 2.07 2gwoA1 GLN 84 HG2 0.05 0.01 -0.14 -0.04 2.40 2.28 2gwoA1 GLN 84 HG3 0.06 -0.14 -0.26 -0.04 2.39 2.02 2gwoA1 GLN 84 HE21 -0.09 0.22 0.03 -0.04 6.97 7.08 2gwoA1 GLN 84 HE22 -0.02 0.65 -0.13 -0.04 7.69 8.15 2gwoA1 VAL 85 H 0.03 0.48 0.15 -0.55 8.24 8.35 2gwoA1 VAL 85 HA -0.01 0.15 0.68 -0.75 4.13 4.20 2gwoA1 VAL 85 HB 0.03 0.01 0.02 -0.04 2.12 2.14 2gwoA1 VAL 85 HG13 0.06 -0.00 0.01 -0.04 0.97 1.00 2gwoA1 VAL 85 HG23 0.17 0.06 0.02 -0.04 0.95 1.15 2gwoA1 ASP 86 H -0.05 0.37 -0.01 -0.55 8.40 8.17 2gwoA1 ASP 86 HA -0.04 -0.06 0.44 -0.75 4.63 4.21 2gwoA1 ASP 86 HB2 -0.07 0.08 -0.01 -0.04 2.71 2.67 2gwoA1 ASP 86 HB3 -0.07 0.06 0.16 -0.04 2.70 2.81 2gwoA1 THR 87 H -0.06 0.30 -0.17 -0.55 8.28 7.81 2gwoA1 THR 87 HA -0.40 0.18 0.61 -0.75 4.39 4.03 2gwoA1 THR 87 HB -0.52 0.12 -0.03 -0.04 4.32 3.84 2gwoA1 THR 87 HG23 -0.63 0.01 -0.17 -0.04 1.22 0.39 2gwoA1 GLY 88 H -0.12 0.04 0.04 -0.55 8.43 7.85 2gwoA1 GLY 88 HA2 -0.72 -0.02 0.32 -0.51 4.01 3.08 2gwoA1 GLY 88 HA3 -0.23 0.13 0.42 -0.51 4.01 3.82 2gwoA1 ALA 89 H -0.40 0.13 0.11 -0.55 8.40 7.69 2gwoA1 ALA 89 HA -0.11 0.10 0.31 -0.75 4.34 3.89 2gwoA1 ALA 89 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2gwoA1 LYS 90 H -0.09 0.04 -0.17 -0.55 8.42 7.64 2gwoA1 LYS 90 HA -0.04 0.06 0.32 -0.75 4.32 3.90 2gwoA1 LYS 90 HB2 -0.05 0.10 -0.00 -0.04 1.87 1.88 2gwoA1 LYS 90 HB3 -0.04 0.03 0.02 -0.04 1.79 1.75 2gwoA1 LYS 90 HG2 -0.05 -0.15 0.06 -0.04 1.46 1.28 2gwoA1 LYS 90 HG3 -0.04 0.04 0.02 -0.04 1.46 1.44 2gwoA1 LYS 90 HD2 -0.03 0.04 0.02 -0.04 1.69 1.68 2gwoA1 LYS 90 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.63 2gwoA1 LYS 90 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.89 2gwoA1 LYS 90 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 2gwoA1 PHE 91 H -0.06 0.29 -0.44 -0.55 8.34 7.58 2gwoA1 PHE 91 HA -0.23 0.01 0.35 -0.75 4.62 4.00 2gwoA1 PHE 91 HB2 -0.33 0.11 0.02 -0.04 3.15 2.91 2gwoA1 PHE 91 HB3 -0.77 0.09 -0.12 -0.04 3.06 2.21 2gwoA1 PHE 91 HD2 -1.00 0.02 -0.10 -0.04 7.28 6.16 2gwoA1 PHE 91 HE2 -0.17 0.02 0.01 -0.04 7.38 7.20 2gwoA1 PHE 91 HZ -0.15 0.14 0.13 -0.04 7.32 7.40 2gwoA1 TYR 92 H -0.06 0.44 -0.30 -0.55 8.29 7.82 2gwoA1 TYR 92 HA -0.14 0.09 0.76 -0.75 4.56 4.52 2gwoA1 TYR 92 HB2 0.02 0.09 -0.05 -0.04 3.06 3.08 2gwoA1 TYR 92 HB3 0.01 -0.03 0.03 -0.04 2.98 2.95 2gwoA1 TYR 92 HD2 0.04 -0.00 -0.16 -0.04 7.15 6.99 2gwoA1 TYR 92 HE2 0.24 -0.03 -0.15 -0.04 6.85 6.86 2gwoA1 ARG 93 H -0.07 0.44 -0.33 -0.55 8.46 7.95 2gwoA1 ARG 93 HA 0.00 0.01 0.27 -0.75 4.34 3.87 2gwoA1 ARG 93 HB2 -0.05 0.10 0.18 -0.04 1.90 2.08 2gwoA1 ARG 93 HB3 -0.07 -0.09 0.09 -0.04 1.80 1.69 2gwoA1 ARG 93 HG2 -0.03 -0.00 -0.19 -0.04 1.67 1.40 2gwoA1 ARG 93 HG3 -0.02 -0.00 0.01 -0.04 1.67 1.62 2gwoA1 ARG 93 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.11 2gwoA1 ARG 93 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13 2gwoA1 GLY 94 H -0.07 0.01 -0.22 -0.55 8.43 7.60 2gwoA1 GLY 94 HA2 -0.03 0.01 0.39 -0.51 4.01 3.86 2gwoA1 GLY 94 HA3 -0.05 -0.09 0.29 -0.51 4.01 3.65 2gwoA1 MET 95 H -0.00 -0.04 -0.06 -0.55 8.47 7.82 2gwoA1 MET 95 HA -0.00 -0.02 0.40 -0.75 4.52 4.14 2gwoA1 MET 95 HB2 0.06 0.03 -0.03 -0.04 2.15 2.18 2gwoA1 MET 95 HB3 0.01 0.02 0.01 -0.04 2.03 2.03 2gwoA1 MET 95 HG2 0.00 0.00 0.00 -0.04 2.63 2.60 2gwoA1 MET 95 HG3 -0.00 -0.11 0.08 -0.04 2.56 2.48 2gwoA1 MET 95 HE3 0.05 0.03 -0.03 -0.04 2.10 2.10 2gwoA1 SER 96 H -0.01 0.09 0.07 -0.55 8.46 8.07 2gwoA1 SER 96 HA -0.00 0.27 0.82 -0.75 4.49 4.83 2gwoA1 SER 96 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 2gwoA1 SER 96 HB3 -0.01 -0.03 0.22 -0.04 3.93 4.07 2gwoA1 LEU 97 H -0.01 0.28 -0.32 -0.55 8.37 7.77 2gwoA1 LEU 97 HA -0.12 0.31 1.01 -0.75 4.35 4.80 2gwoA1 LEU 97 HB2 -0.13 -0.04 -0.39 -0.04 1.64 1.04 2gwoA1 LEU 97 HB3 -0.08 0.13 -0.20 -0.04 1.64 1.45 2gwoA1 LEU 97 HG -0.05 0.03 -0.21 -0.04 1.64 1.37 2gwoA1 LEU 97 HD13 -0.27 -0.02 -0.47 -0.04 0.93 0.13 2gwoA1 LEU 97 HD23 -0.26 -0.01 -0.27 -0.04 0.89 0.31 2gwoA1 GLU 98 H -0.31 0.79 0.37 -0.55 8.60 8.91 2gwoA1 GLU 98 HA 0.02 0.11 0.82 -0.75 4.29 4.48 2gwoA1 GLU 98 HB2 -0.33 -0.06 0.17 -0.04 2.09 1.83 2gwoA1 GLU 98 HB3 0.10 -0.02 0.04 -0.04 1.99 2.06 2gwoA1 GLU 98 HG2 -0.49 0.16 0.08 -0.04 2.34 2.05 2gwoA1 GLU 98 HG3 -0.16 -0.02 0.01 -0.04 2.34 2.12 2gwoA1 TYR 99 H 0.20 0.19 0.19 -0.55 8.29 8.33 2gwoA1 TYR 99 HA 0.06 0.26 0.98 -0.75 4.56 5.10 2gwoA1 TYR 99 HB2 0.13 0.11 -0.11 -0.04 3.06 3.16 2gwoA1 TYR 99 HB3 0.10 -0.03 0.10 -0.04 2.98 3.10 2gwoA1 TYR 99 HD2 0.14 0.09 -0.14 -0.04 7.15 7.20 2gwoA1 TYR 99 HE2 0.18 0.01 -0.04 -0.04 6.85 6.95 2gwoA1 TYR 100 H -0.54 0.59 0.27 -0.55 8.29 8.05 2gwoA1 TYR 100 HA -0.30 0.13 0.83 -0.75 4.56 4.48 2gwoA1 TYR 100 HB2 -0.70 0.08 -0.18 -0.04 3.06 2.22 2gwoA1 TYR 100 HB3 -0.54 -0.05 0.18 -0.04 2.98 2.52 2gwoA1 TYR 100 HD2 -1.13 0.06 -0.30 -0.04 7.15 5.74 2gwoA1 TYR 100 HE2 -0.11 0.06 -0.13 -0.04 6.85 6.62 2gwoA1 GLY 101 H -0.09 0.18 0.10 -0.55 8.43 8.08 2gwoA1 GLY 101 HA2 -0.28 0.13 0.86 -0.51 4.01 4.21 2gwoA1 GLY 101 HA3 0.03 -0.05 0.34 -0.51 4.01 3.82 2gwoA1 ILE 102 H -0.16 0.61 0.37 -0.55 8.25 8.51 2gwoA1 ILE 102 HA -0.12 0.17 0.83 -0.75 4.18 4.31 2gwoA1 ILE 102 HB -0.37 -0.06 0.14 -0.04 1.89 1.56 2gwoA1 ILE 102 HG12 -0.22 0.09 -0.15 -0.04 1.49 1.18 2gwoA1 ILE 102 HG13 -0.39 -0.01 -0.60 -0.04 1.21 0.17 2gwoA1 ILE 102 HG23 -0.90 -0.01 -0.19 -0.04 0.93 -0.21 2gwoA1 ILE 102 HD13 -0.62 -0.01 -0.13 -0.04 0.88 0.08 2gwoA1 GLU 103 H -0.02 0.23 -0.01 -0.55 8.60 8.25 2gwoA1 GLU 103 HA -0.06 0.23 0.55 -0.75 4.29 4.25 2gwoA1 GLU 103 HB2 0.07 0.02 0.14 -0.04 2.09 2.28 2gwoA1 GLU 103 HB3 0.03 0.03 0.01 -0.04 1.99 2.02 2gwoA1 GLU 103 HG2 0.01 -0.02 -0.48 -0.04 2.34 1.81 2gwoA1 GLU 103 HG3 0.03 -0.03 -0.16 -0.04 2.34 2.15 2gwoA1 ALA 104 H -0.22 0.39 0.01 -0.55 8.40 8.03 2gwoA1 ALA 104 HA -1.05 0.14 0.89 -0.75 4.34 3.57 2gwoA1 ALA 104 HB3 -0.39 0.06 -0.01 -0.04 1.41 1.03 2gwoA1 ASP 105 H -1.77 0.13 0.18 -0.55 8.40 6.39 2gwoA1 ASP 105 HA -0.16 0.18 0.76 -0.75 4.63 4.66 2gwoA1 ASP 105 HB2 0.00 -0.07 0.09 -0.04 2.71 2.69 2gwoA1 ASP 105 HB3 -0.00 0.01 0.05 -0.04 2.70 2.72 2gwoA1 ASP 106 H -0.02 0.21 0.10 -0.55 8.40 8.14 2gwoA1 ASP 106 HA 0.10 0.22 0.99 -0.75 4.63 5.19 2gwoA1 ASP 106 HB2 0.05 -0.04 0.09 -0.04 2.71 2.78 2gwoA1 ASP 106 HB3 0.01 0.08 0.24 -0.04 2.70 2.98 2gwoA1 ASN 107 H 0.05 0.25 -0.19 -0.55 8.53 8.09 2gwoA1 ASN 107 HA -0.06 0.29 0.91 -0.75 4.76 5.14 2gwoA1 ASN 107 HB2 0.08 0.09 0.13 -0.04 2.88 3.15 2gwoA1 ASN 107 HB3 0.05 0.06 -0.03 -0.04 2.79 2.83 2gwoA1 ASN 107 HD21 0.25 0.06 -0.07 -0.04 7.03 7.24 2gwoA1 ASN 107 HD22 0.12 -0.05 -0.08 -0.04 7.74 7.70 2gwoA1 PRO 108 HA -0.35 -0.04 0.49 -0.51 4.44 4.03 2gwoA1 PRO 108 HB2 -0.50 0.13 0.09 -0.04 2.28 1.96 2gwoA1 PRO 108 HB3 -0.26 -0.18 0.19 -0.04 2.02 1.73 2gwoA1 PRO 108 HG2 -0.14 0.11 0.05 -0.04 2.03 2.00 2gwoA1 PRO 108 HG3 -0.10 0.11 0.10 -0.04 2.03 2.10 2gwoA1 PRO 108 HD2 0.02 0.16 0.25 -0.04 3.68 4.06 2gwoA1 PRO 108 HD3 -0.11 0.16 0.21 -0.04 3.65 3.87 2gwoA1 PHE 109 H 0.16 0.03 -0.46 -0.55 8.34 7.52 2gwoA1 PHE 109 HA 0.04 0.29 0.98 -0.75 4.62 5.17 2gwoA1 PHE 109 HB2 0.04 -0.02 -0.00 -0.04 3.15 3.12 2gwoA1 PHE 109 HB3 0.02 0.05 0.11 -0.04 3.06 3.20 2gwoA1 PHE 109 HD2 0.01 -0.01 -0.02 -0.04 7.28 7.21 2gwoA1 PHE 109 HE2 -0.00 0.02 -0.03 -0.04 7.38 7.33 2gwoA1 PHE 109 HZ -0.00 0.03 -0.03 -0.04 7.32 7.27 2gwoA1 PHE 110 H 0.28 0.29 -0.09 -0.55 8.34 8.27 2gwoA1 PHE 110 HA 0.14 0.11 0.54 -0.75 4.62 4.66 2gwoA1 PHE 110 HB2 0.15 -0.10 0.11 -0.04 3.15 3.27 2gwoA1 PHE 110 HB3 0.30 0.07 0.16 -0.04 3.06 3.56 2gwoA1 PHE 110 HD2 0.17 -0.03 -0.13 -0.04 7.28 7.24 2gwoA1 PHE 110 HE2 0.11 0.05 -0.06 -0.04 7.38 7.45 2gwoA1 PHE 110 HZ 0.19 0.11 -0.01 -0.04 7.32 7.57 2gwoA1 ASP 111 H -0.79 0.19 0.15 -0.55 8.40 7.40 2gwoA1 ASP 111 HA -0.12 0.10 0.61 -0.75 4.63 4.46 2gwoA1 ASP 111 HB2 -0.21 0.10 0.12 -0.04 2.71 2.69 2gwoA1 ASP 111 HB3 -0.37 0.02 0.24 -0.04 2.70 2.55 2gwoA1 LEU 112 H 0.05 0.31 0.17 -0.55 8.37 8.36 2gwoA1 LEU 112 HA 0.31 0.18 0.59 -0.75 4.35 4.67 2gwoA1 LEU 112 HB2 -0.06 0.04 0.02 -0.04 1.64 1.60 2gwoA1 LEU 112 HB3 -0.19 0.01 0.03 -0.04 1.64 1.45 2gwoA1 LEU 112 HG 0.13 -0.00 -0.13 -0.04 1.64 1.60 2gwoA1 LEU 112 HD13 0.05 0.01 -0.01 -0.04 0.93 0.94 2gwoA1 LEU 112 HD23 -0.60 0.01 -0.01 -0.04 0.89 0.25 2gwoA1 SER 113 H -0.39 0.11 -0.01 -0.55 8.46 7.62 2gwoA1 SER 113 HA -3.28 0.07 0.31 -0.75 4.49 0.84 2gwoA1 SER 113 HB2 -0.57 0.09 0.06 -0.04 3.95 3.49 2gwoA1 SER 113 HB3 -0.46 -0.01 0.11 -0.04 3.93 3.53 2gwoA1 VAL 114 H -0.32 0.13 -0.60 -0.55 8.24 6.90 2gwoA1 VAL 114 HA -0.24 0.09 0.36 -0.75 4.13 3.58 2gwoA1 VAL 114 HB -0.27 -0.03 0.04 -0.04 2.12 1.82 2gwoA1 VAL 114 HG13 -0.63 0.04 -0.11 -0.04 0.97 0.22 2gwoA1 VAL 114 HG23 -0.26 0.01 0.07 -0.04 0.95 0.73 2gwoA1 TYR 115 H -0.08 0.59 -0.38 -0.55 8.29 7.86 2gwoA1 TYR 115 HA 0.03 0.20 0.85 -0.75 4.56 4.88 2gwoA1 TYR 115 HB2 0.01 0.08 0.00 -0.04 3.06 3.11 2gwoA1 TYR 115 HB3 -0.01 -0.05 0.07 -0.04 2.98 2.94 2gwoA1 TYR 115 HD2 0.06 0.05 0.01 -0.04 7.15 7.22 2gwoA1 TYR 115 HE2 0.16 0.03 -0.03 -0.04 6.85 6.96 2gwoA1 PHE 116 H -0.01 0.44 -0.12 -0.55 8.34 8.10 2gwoA1 PHE 116 HA 0.02 0.02 0.35 -0.75 4.62 4.26 2gwoA1 PHE 116 HB2 0.00 0.10 0.17 -0.04 3.15 3.38 2gwoA1 PHE 116 HB3 0.00 0.04 -0.02 -0.04 3.06 3.04 2gwoA1 PHE 116 HD2 -0.01 0.02 -0.07 -0.04 7.28 7.18 2gwoA1 PHE 116 HE2 -0.07 0.00 -0.26 -0.04 7.38 7.01 2gwoA1 PHE 116 HZ -0.05 -0.04 -0.10 -0.04 7.32 7.10 2gwoA1 LEU 117 H 0.14 0.18 -0.14 -0.55 8.37 8.01 2gwoA1 LEU 117 HA 0.11 0.11 0.42 -0.75 4.35 4.24 2gwoA1 LEU 117 HB2 0.07 -0.00 0.07 -0.04 1.64 1.73 2gwoA1 LEU 117 HB3 0.06 0.06 0.03 -0.04 1.64 1.75 2gwoA1 LEU 117 HG 0.06 -0.02 -0.12 -0.04 1.64 1.52 2gwoA1 LEU 117 HD13 0.05 0.01 -0.01 -0.04 0.93 0.93 2gwoA1 LEU 117 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 2gwoA1 PRO 118 HA 0.14 0.09 0.47 -0.51 4.44 4.63 2gwoA1 PRO 118 HB2 0.25 0.03 -0.02 -0.04 2.28 2.50 2gwoA1 PRO 118 HB3 0.11 0.04 0.09 -0.04 2.02 2.22 2gwoA1 PRO 118 HG2 0.17 0.01 0.10 -0.04 2.03 2.27 2gwoA1 PRO 118 HG3 0.04 0.13 0.12 -0.04 2.03 2.28 2gwoA1 PRO 118 HD2 0.07 -0.10 -0.15 -0.04 3.68 3.46 2gwoA1 PRO 118 HD3 0.05 0.14 0.05 -0.04 3.65 3.85 2gwoA1 VAL 119 H 0.16 0.55 -0.34 -0.55 8.24 8.06 2gwoA1 VAL 119 HA 0.09 0.04 0.44 -0.75 4.13 3.95 2gwoA1 VAL 119 HB 0.07 0.17 0.09 -0.04 2.12 2.41 2gwoA1 VAL 119 HG13 -0.09 -0.03 -0.20 -0.04 0.97 0.61 2gwoA1 VAL 119 HG23 -0.24 -0.02 -0.03 -0.04 0.95 0.62 2gwoA1 ALA 120 H 0.15 0.50 -0.11 -0.55 8.40 8.39 2gwoA1 ALA 120 HA 0.33 -0.00 0.46 -0.75 4.34 4.37 2gwoA1 ALA 120 HB3 0.14 0.03 0.10 -0.04 1.41 1.64 2gwoA1 ARG 121 H 0.16 0.54 -0.23 -0.55 8.46 8.38 2gwoA1 ARG 121 HA 0.12 0.05 0.42 -0.75 4.34 4.17 2gwoA1 ARG 121 HB2 0.15 0.10 0.10 -0.04 1.90 2.20 2gwoA1 ARG 121 HB3 0.10 -0.03 -0.02 -0.04 1.80 1.80 2gwoA1 ARG 121 HG2 0.08 -0.01 -0.00 -0.04 1.67 1.69 2gwoA1 ARG 121 HG3 0.09 0.14 -0.02 -0.04 1.67 1.84 2gwoA1 ARG 121 HD2 0.07 -0.02 -0.04 -0.04 3.22 3.20 2gwoA1 ARG 121 HD3 0.06 0.00 -0.02 -0.04 3.22 3.22 2gwoA1 TYR 122 H 0.28 0.32 -0.37 -0.55 8.29 7.97 2gwoA1 TYR 122 HA 0.07 0.02 0.39 -0.75 4.56 4.29 2gwoA1 TYR 122 HB2 0.26 0.08 0.13 -0.04 3.06 3.49 2gwoA1 TYR 122 HB3 0.11 0.10 0.16 -0.04 2.98 3.31 2gwoA1 TYR 122 HD2 0.07 0.02 -0.16 -0.04 7.15 7.04 2gwoA1 TYR 122 HE2 0.14 -0.02 -0.15 -0.04 6.85 6.77 2gwoA1 ILE 123 H 0.11 0.63 -0.10 -0.55 8.25 8.34 2gwoA1 ILE 123 HA -0.17 -0.00 0.33 -0.75 4.18 3.58 2gwoA1 ILE 123 HB -0.61 0.06 0.09 -0.04 1.89 1.39 2gwoA1 ILE 123 HG12 -0.04 0.43 0.04 -0.04 1.49 1.89 2gwoA1 ILE 123 HG13 -0.33 -0.07 -0.10 -0.04 1.21 0.66 2gwoA1 ILE 123 HG23 -0.96 -0.01 -0.15 -0.04 0.93 -0.23 2gwoA1 ILE 123 HD13 -0.08 -0.04 -0.13 -0.04 0.88 0.60 2gwoA1 ARG 124 H 0.15 0.61 -0.13 -0.55 8.46 8.54 2gwoA1 ARG 124 HA 0.25 0.03 0.27 -0.75 4.34 4.14 2gwoA1 ARG 124 HB2 0.29 0.06 0.12 -0.04 1.90 2.33 2gwoA1 ARG 124 HB3 0.12 0.03 0.13 -0.04 1.80 2.04 2gwoA1 ARG 124 HG2 0.11 -0.01 -0.12 -0.04 1.67 1.61 2gwoA1 ARG 124 HG3 0.13 0.02 -0.01 -0.04 1.67 1.77 2gwoA1 ARG 124 HD2 0.06 -0.01 -0.08 -0.04 3.22 3.15 2gwoA1 ARG 124 HD3 0.05 -0.01 -0.06 -0.04 3.22 3.17 2gwoA1 ALA 125 H -0.01 0.53 -0.19 -0.55 8.40 8.18 2gwoA1 ALA 125 HA -0.02 0.02 0.35 -0.75 4.34 3.93 2gwoA1 ALA 125 HB3 -0.07 0.00 0.07 -0.04 1.41 1.37 2gwoA1 ALA 126 H -0.29 0.45 -0.28 -0.55 8.40 7.74 2gwoA1 ALA 126 HA -0.38 -0.02 0.42 -0.75 4.34 3.61 2gwoA1 ALA 126 HB3 -0.79 -0.01 0.04 -0.04 1.41 0.62 2gwoA1 LEU 127 H -0.10 0.56 -0.20 -0.55 8.37 8.09 2gwoA1 LEU 127 HA -0.03 0.18 0.57 -0.75 4.35 4.32 2gwoA1 LEU 127 HB2 0.09 0.03 0.02 -0.04 1.64 1.74 2gwoA1 LEU 127 HB3 0.09 -0.01 0.08 -0.04 1.64 1.76 2gwoA1 LEU 127 HG -0.11 0.05 -0.07 -0.04 1.64 1.47 2gwoA1 LEU 127 HD13 0.11 -0.03 -0.15 -0.04 0.93 0.82 2gwoA1 LEU 127 HD23 0.01 0.02 -0.17 -0.04 0.89 0.70 2gwoA1 SER 128 H -0.03 0.34 -0.53 -0.55 8.46 7.68 2gwoA1 SER 128 HA 0.02 0.08 0.57 -0.75 4.49 4.40 2gwoA1 SER 128 HB2 0.01 -0.11 0.13 -0.04 3.95 3.94 2gwoA1 SER 128 HB3 0.02 0.05 0.03 -0.04 3.93 3.99 2gwoA1 VAL 129 H -0.02 0.28 -0.53 -0.55 8.24 7.42 2gwoA1 VAL 129 HA 0.00 0.14 0.83 -0.75 4.13 4.35 2gwoA1 VAL 129 HB -0.02 0.23 0.16 -0.04 2.12 2.45 2gwoA1 VAL 129 HG13 0.03 -0.21 -0.06 -0.04 0.97 0.68 2gwoA1 VAL 129 HG23 0.00 -0.01 -0.03 -0.04 0.95 0.87 2gwoA1 PRO 130 HA 0.00 0.11 0.35 -0.51 4.44 4.40 2gwoA1 PRO 130 HB2 0.01 -0.04 0.08 -0.04 2.28 2.28 2gwoA1 PRO 130 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 2gwoA1 PRO 130 HG2 0.00 -0.00 0.10 -0.04 2.03 2.08 2gwoA1 PRO 130 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 2gwoA1 PRO 130 HD2 0.01 0.03 0.21 -0.04 3.68 3.89 2gwoA1 PRO 130 HD3 0.00 0.26 0.27 -0.04 3.65 4.15 2gwoA1 GLN 131 H 0.02 0.01 -0.17 -0.55 8.47 7.78 2gwoA1 GLN 131 HA 0.02 0.09 0.46 -0.75 4.36 4.17 2gwoA1 GLN 131 HB2 0.03 -0.03 0.00 -0.04 2.15 2.12 2gwoA1 GLN 131 HB3 0.02 0.04 0.04 -0.04 2.02 2.09 2gwoA1 GLN 131 HG2 0.01 0.00 0.02 -0.04 2.40 2.40 2gwoA1 GLN 131 HG3 0.01 -0.00 -0.00 -0.04 2.39 2.36 2gwoA1 GLN 131 HE21 0.01 -0.01 0.03 -0.04 6.97 6.96 2gwoA1 GLN 131 HE22 0.01 0.01 0.02 -0.04 7.69 7.68 2gwoA1 GLY 132 H 0.02 -0.00 -0.30 -0.55 8.43 7.60 2gwoA1 GLY 132 HA2 0.07 -0.22 0.33 -0.51 4.01 3.69 2gwoA1 GLY 132 HA3 -0.01 0.38 0.39 -0.51 4.01 4.26 2gwoA1 ARG 133 H 0.12 -0.01 0.18 -0.55 8.46 8.20 2gwoA1 ARG 133 HA 0.17 0.25 0.90 -0.75 4.34 4.91 2gwoA1 ARG 133 HB2 0.06 0.23 0.19 -0.04 1.90 2.34 2gwoA1 ARG 133 HB3 0.03 -0.21 -0.05 -0.04 1.80 1.54 2gwoA1 ARG 133 HG2 0.07 0.19 -0.01 -0.04 1.67 1.88 2gwoA1 ARG 133 HG3 0.33 -0.15 0.06 -0.04 1.67 1.87 2gwoA1 ARG 133 HD2 0.10 0.21 0.04 -0.04 3.22 3.53 2gwoA1 ARG 133 HD3 0.07 0.36 -0.21 -0.04 3.22 3.39 2gwoA1 VAL 134 H 0.16 0.75 0.31 -0.55 8.24 8.91 2gwoA1 VAL 134 HA 0.13 0.17 1.14 -0.75 4.13 4.82 2gwoA1 VAL 134 HB 0.00 0.04 0.11 -0.04 2.12 2.23 2gwoA1 VAL 134 HG13 0.05 -0.04 -0.29 -0.04 0.97 0.65 2gwoA1 VAL 134 HG23 -0.11 0.01 -0.14 -0.04 0.95 0.67 2gwoA1 LEU 135 H 0.10 0.66 0.33 -0.55 8.37 8.92 2gwoA1 LEU 135 HA 0.19 0.22 0.97 -0.75 4.35 4.97 2gwoA1 LEU 135 HB2 -0.02 0.04 -0.09 -0.04 1.64 1.53 2gwoA1 LEU 135 HB3 0.03 0.08 0.16 -0.04 1.64 1.87 2gwoA1 LEU 135 HG 0.15 -0.12 -0.48 -0.04 1.64 1.15 2gwoA1 LEU 135 HD13 0.13 0.02 -0.33 -0.04 0.93 0.72 2gwoA1 LEU 135 HD23 0.02 -0.01 -0.24 -0.04 0.89 0.62 2gwoA1 VAL 136 H 0.10 0.85 0.29 -0.55 8.24 8.93 2gwoA1 VAL 136 HA -0.04 0.19 1.05 -0.75 4.13 4.57 2gwoA1 VAL 136 HB -0.00 0.01 0.17 -0.04 2.12 2.26 2gwoA1 VAL 136 HG13 -0.10 -0.04 -0.05 -0.04 0.97 0.74 2gwoA1 VAL 136 HG23 -0.05 0.02 -0.13 -0.04 0.95 0.74 2gwoA1 HIS 137 H -0.14 0.64 0.33 -0.55 8.41 8.70 2gwoA1 HIS 137 HA 0.03 0.27 1.23 -0.75 4.63 5.40 2gwoA1 HIS 137 HB2 0.05 0.09 -0.29 -0.04 3.26 3.06 2gwoA1 HIS 137 HB3 0.04 0.00 -0.27 -0.04 3.20 2.93 2gwoA1 HIS 137 HD2 0.05 0.08 -0.17 -0.04 6.97 6.88 2gwoA1 HIS 137 HE1 0.02 -0.03 -0.11 -0.04 7.75 7.59 2gwoA1 CYS 138 H 0.16 0.42 0.30 -0.55 8.50 8.83 2gwoA1 CYS 138 HA -0.03 0.19 0.63 -0.75 4.58 4.61 2gwoA1 CYS 138 HB2 0.02 -0.14 0.11 -0.04 2.97 2.92 2gwoA1 CYS 138 HB3 0.07 -0.23 0.33 -0.04 2.97 3.10 2gwoA1 ALA 139 H 0.06 0.10 0.26 -0.55 8.40 8.28 2gwoA1 ALA 139 HA 0.10 0.20 0.77 -0.75 4.34 4.66 2gwoA1 ALA 139 HB3 0.05 0.05 0.15 -0.04 1.41 1.62 2gwoA1 MET 140 H 0.08 -0.24 0.17 -0.55 8.47 7.93 2gwoA1 MET 140 HA 0.09 0.26 0.83 -0.75 4.52 4.96 2gwoA1 MET 140 HB2 0.06 -0.15 0.04 -0.04 2.15 2.07 2gwoA1 MET 140 HB3 0.06 0.17 0.10 -0.04 2.03 2.32 2gwoA1 MET 140 HG2 0.06 -0.11 -0.31 -0.04 2.63 2.23 2gwoA1 MET 140 HG3 0.05 0.08 -0.03 -0.04 2.56 2.62 2gwoA1 MET 140 HE3 0.05 0.03 0.03 -0.04 2.10 2.16 2gwoA1 GLY 141 H 0.10 -0.26 0.03 -0.55 8.43 7.75 2gwoA1 GLY 141 HA2 0.08 -0.14 0.32 -0.51 4.01 3.76 2gwoA1 GLY 141 HA3 0.10 0.25 0.05 -0.51 4.01 3.90 2gwoA1 VAL 142 H 0.07 -0.34 -0.16 -0.55 8.24 7.25 2gwoA1 VAL 142 HA 0.06 0.38 0.89 -0.75 4.13 4.71 2gwoA1 VAL 142 HB 0.06 -0.15 -0.12 -0.04 2.12 1.86 2gwoA1 VAL 142 HG13 0.06 0.00 -0.14 -0.04 0.97 0.85 2gwoA1 VAL 142 HG23 0.05 0.19 -0.14 -0.04 0.95 1.02 2gwoA1 SER 143 H 0.09 -0.25 0.05 -0.55 8.46 7.80 2gwoA1 SER 143 HA 0.15 0.32 0.77 -0.75 4.49 4.98 2gwoA1 SER 143 HB2 0.09 0.29 -0.09 -0.04 3.95 4.20 2gwoA1 SER 143 HB3 0.14 -0.17 0.18 -0.04 3.93 4.04 2gwoA1 ARG 144 H 0.19 0.09 0.15 -0.55 8.46 8.34 2gwoA1 ARG 144 HA -0.07 0.14 0.44 -0.75 4.34 4.10 2gwoA1 ARG 144 HB2 0.04 -0.20 0.18 -0.04 1.90 1.88 2gwoA1 ARG 144 HB3 -0.07 0.16 -0.01 -0.04 1.80 1.84 2gwoA1 ARG 144 HG2 0.09 0.07 -0.02 -0.04 1.67 1.77 2gwoA1 ARG 144 HG3 0.42 -0.11 0.03 -0.04 1.67 1.96 2gwoA1 ARG 144 HD2 -0.10 0.45 0.02 -0.04 3.22 3.55 2gwoA1 ARG 144 HD3 -0.04 0.00 -0.62 -0.04 3.22 2.52 2gwoA1 SER 145 H 0.01 -0.09 -0.10 -0.55 8.46 7.73 2gwoA1 SER 145 HA -0.08 0.15 0.24 -0.75 4.49 4.05 2gwoA1 SER 145 HB2 -0.00 0.31 -0.30 -0.04 3.95 3.92 2gwoA1 SER 145 HB3 -0.03 -0.03 -0.47 -0.04 3.93 3.35 2gwoA1 ALA 146 H 0.03 -0.10 -0.59 -0.55 8.40 7.19 2gwoA1 ALA 146 HA 0.01 0.14 0.20 -0.75 4.34 3.94 2gwoA1 ALA 146 HB3 0.04 0.06 -0.23 -0.04 1.41 1.24 2gwoA1 THR 147 H -0.00 0.39 -0.47 -0.55 8.28 7.66 2gwoA1 THR 147 HA -0.06 0.04 0.32 -0.75 4.39 3.94 2gwoA1 THR 147 HB -0.21 0.14 0.13 -0.04 4.32 4.34 2gwoA1 THR 147 HG23 -0.10 -0.02 -0.12 -0.04 1.22 0.94 2gwoA1 LEU 148 H -0.09 0.40 -0.24 -0.55 8.37 7.89 2gwoA1 LEU 148 HA -0.12 0.01 0.40 -0.75 4.35 3.89 2gwoA1 LEU 148 HB2 -0.09 0.13 0.08 -0.04 1.64 1.72 2gwoA1 LEU 148 HB3 -0.07 0.00 -0.05 -0.04 1.64 1.48 2gwoA1 LEU 148 HG -0.10 0.15 -0.00 -0.04 1.64 1.65 2gwoA1 LEU 148 HD13 -0.20 -0.02 -0.10 -0.04 0.93 0.57 2gwoA1 LEU 148 HD23 0.10 -0.00 -0.15 -0.04 0.89 0.79 2gwoA1 VAL 149 H -0.06 0.42 -0.20 -0.55 8.24 7.86 2gwoA1 VAL 149 HA 0.00 0.06 0.35 -0.75 4.13 3.78 2gwoA1 VAL 149 HB -0.02 0.07 0.06 -0.04 2.12 2.20 2gwoA1 VAL 149 HG13 -0.00 0.01 -0.24 -0.04 0.97 0.70 2gwoA1 VAL 149 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.81 2gwoA1 LEU 150 H -0.09 0.61 -0.14 -0.55 8.37 8.21 2gwoA1 LEU 150 HA -0.12 0.05 0.29 -0.75 4.35 3.83 2gwoA1 LEU 150 HB2 -0.15 0.06 0.07 -0.04 1.64 1.59 2gwoA1 LEU 150 HB3 -0.12 -0.05 -0.05 -0.04 1.64 1.38 2gwoA1 LEU 150 HG -0.04 0.22 -0.02 -0.04 1.64 1.75 2gwoA1 LEU 150 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.72 2gwoA1 LEU 150 HD23 -0.04 -0.00 -0.21 -0.04 0.89 0.59 2gwoA1 ALA 151 H -0.27 0.46 -0.33 -0.55 8.40 7.71 2gwoA1 ALA 151 HA -0.33 -0.01 0.38 -0.75 4.34 3.63 2gwoA1 ALA 151 HB3 -0.68 0.02 0.10 -0.04 1.41 0.81 2gwoA1 PHE 152 H -0.00 0.51 -0.22 -0.55 8.34 8.07 2gwoA1 PHE 152 HA -0.11 -0.04 0.43 -0.75 4.62 4.15 2gwoA1 PHE 152 HB2 -0.09 -0.05 0.06 -0.04 3.15 3.03 2gwoA1 PHE 152 HB3 -0.16 0.15 0.19 -0.04 3.06 3.20 2gwoA1 PHE 152 HD2 -0.18 -0.01 -0.01 -0.04 7.28 7.04 2gwoA1 PHE 152 HE2 -0.21 0.03 -0.10 -0.04 7.38 7.06 2gwoA1 PHE 152 HZ 0.07 0.09 -0.16 -0.04 7.32 7.28 2gwoA1 LEU 153 H -0.19 0.60 -0.13 -0.55 8.37 8.10 2gwoA1 LEU 153 HA -0.82 0.05 0.36 -0.75 4.35 3.18 2gwoA1 LEU 153 HB2 -0.27 0.05 0.10 -0.04 1.64 1.47 2gwoA1 LEU 153 HB3 -0.44 -0.03 -0.05 -0.04 1.64 1.08 2gwoA1 LEU 153 HG -0.21 0.14 -0.05 -0.04 1.64 1.48 2gwoA1 LEU 153 HD13 -0.22 -0.01 -0.06 -0.04 0.93 0.60 2gwoA1 LEU 153 HD23 -1.19 -0.00 -0.08 -0.04 0.89 -0.41 2gwoA1 MET 154 H -0.24 0.57 -0.18 -0.55 8.47 8.07 2gwoA1 MET 154 HA -0.17 0.12 0.37 -0.75 4.52 4.08 2gwoA1 MET 154 HB2 -0.16 0.02 0.11 -0.04 2.15 2.08 2gwoA1 MET 154 HB3 -0.11 -0.02 -0.06 -0.04 2.03 1.80 2gwoA1 MET 154 HG2 -0.11 -0.02 -0.41 -0.04 2.63 2.05 2gwoA1 MET 154 HG3 -0.16 0.11 -0.06 -0.04 2.56 2.41 2gwoA1 MET 154 HE3 -0.06 0.02 -0.06 -0.04 2.10 1.97 2gwoA1 ILE 155 H -0.20 0.56 -0.14 -0.55 8.25 7.91 2gwoA1 ILE 155 HA -0.10 0.08 0.51 -0.75 4.18 3.92 2gwoA1 ILE 155 HB -0.10 0.02 0.15 -0.04 1.89 1.92 2gwoA1 ILE 155 HG12 -0.03 -0.03 -0.03 -0.04 1.49 1.35 2gwoA1 ILE 155 HG13 -0.09 0.10 0.07 -0.04 1.21 1.25 2gwoA1 ILE 155 HG23 -0.02 -0.02 -0.14 -0.04 0.93 0.71 2gwoA1 ILE 155 HD13 0.04 -0.04 -0.15 -0.04 0.88 0.69 2gwoA1 CYS 156 H -0.43 0.60 0.11 -0.55 8.50 8.23 2gwoA1 CYS 156 HA -0.15 0.14 0.71 -0.75 4.58 4.53 2gwoA1 CYS 156 HB2 -0.85 0.07 0.03 -0.04 2.97 2.18 2gwoA1 CYS 156 HB3 -0.14 -0.01 0.08 -0.04 2.97 2.86 2gwoA1 GLU 157 H -0.42 0.36 -0.15 -0.55 8.60 7.85 2gwoA1 GLU 157 HA -0.14 0.20 0.92 -0.75 4.29 4.53 2gwoA1 GLU 157 HB2 -0.62 -0.04 0.16 -0.04 2.09 1.55 2gwoA1 GLU 157 HB3 -0.34 -0.07 0.07 -0.04 1.99 1.61 2gwoA1 GLU 157 HG2 -0.80 -0.05 -0.02 -0.04 2.34 1.43 2gwoA1 GLU 157 HG3 0.09 -0.01 0.05 -0.04 2.34 2.42 2gwoA1 ASN 158 H -0.16 0.20 -0.36 -0.55 8.53 7.67 2gwoA1 ASN 158 HA -0.08 0.12 0.27 -0.75 4.76 4.31 2gwoA1 ASN 158 HB2 -0.05 -0.02 -0.23 -0.04 2.88 2.54 2gwoA1 ASN 158 HB3 -0.04 0.15 -0.03 -0.04 2.79 2.82 2gwoA1 ASN 158 HD21 -0.02 -0.05 0.03 -0.04 7.03 6.96 2gwoA1 ASN 158 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.71 2gwoA1 MET 159 H -0.16 0.25 -0.22 -0.55 8.47 7.79 2gwoA1 MET 159 HA -0.07 0.14 0.75 -0.75 4.52 4.59 2gwoA1 MET 159 HB2 -0.18 -0.05 -0.35 -0.04 2.15 1.53 2gwoA1 MET 159 HB3 -0.11 -0.11 -0.11 -0.04 2.03 1.67 2gwoA1 MET 159 HG2 -0.08 0.02 -0.14 -0.04 2.63 2.39 2gwoA1 MET 159 HG3 -0.20 0.15 -0.23 -0.04 2.56 2.24 2gwoA1 MET 159 HE3 -0.25 0.02 -0.04 -0.04 2.10 1.78 2gwoA1 THR 160 H -0.05 0.05 0.15 -0.55 8.28 7.88 2gwoA1 THR 160 HA -0.05 0.25 0.60 -0.75 4.39 4.44 2gwoA1 THR 160 HB -0.02 -0.05 0.17 -0.04 4.32 4.38 2gwoA1 THR 160 HG23 -0.02 0.07 0.04 -0.04 1.22 1.27 2gwoA1 LEU 161 H -0.03 0.21 0.14 -0.55 8.37 8.14 2gwoA1 LEU 161 HA -0.06 0.13 0.31 -0.75 4.35 3.97 2gwoA1 LEU 161 HB2 -0.02 0.06 0.13 -0.04 1.64 1.77 2gwoA1 LEU 161 HB3 -0.02 -0.01 0.02 -0.04 1.64 1.59 2gwoA1 LEU 161 HG -0.04 0.04 -0.08 -0.04 1.64 1.52 2gwoA1 LEU 161 HD13 0.00 0.01 -0.15 -0.04 0.93 0.75 2gwoA1 LEU 161 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.75 2gwoA1 VAL 162 H -0.02 0.09 -0.15 -0.55 8.24 7.62 2gwoA1 VAL 162 HA -0.01 0.08 0.35 -0.75 4.13 3.80 2gwoA1 VAL 162 HB -0.01 -0.04 0.07 -0.04 2.12 2.10 2gwoA1 VAL 162 HG13 -0.00 0.03 -0.16 -0.04 0.97 0.80 2gwoA1 VAL 162 HG23 -0.00 0.01 0.03 -0.04 0.95 0.94 2gwoA1 GLU 163 H -0.02 0.04 -0.20 -0.55 8.60 7.86 2gwoA1 GLU 163 HA -0.01 0.07 0.36 -0.75 4.29 3.96 2gwoA1 GLU 163 HB2 -0.04 0.01 0.09 -0.04 2.09 2.10 2gwoA1 GLU 163 HB3 -0.02 0.10 0.03 -0.04 1.99 2.06 2gwoA1 GLU 163 HG2 -0.01 0.06 0.04 -0.04 2.34 2.40 2gwoA1 GLU 163 HG3 -0.02 -0.14 0.08 -0.04 2.34 2.23 2gwoA1 ALA 164 H -0.06 0.49 -0.38 -0.55 8.40 7.91 2gwoA1 ALA 164 HA -0.10 0.06 0.34 -0.75 4.34 3.88 2gwoA1 ALA 164 HB3 -0.11 0.02 0.02 -0.04 1.41 1.30 2gwoA1 ILE 165 H -0.03 0.54 -0.04 -0.55 8.25 8.17 2gwoA1 ILE 165 HA -0.00 -0.03 0.39 -0.75 4.18 3.79 2gwoA1 ILE 165 HB -0.00 0.08 0.14 -0.04 1.89 2.08 2gwoA1 ILE 165 HG12 0.00 -0.05 -0.01 -0.04 1.49 1.40 2gwoA1 ILE 165 HG13 -0.02 0.06 0.06 -0.04 1.21 1.27 2gwoA1 ILE 165 HG23 0.02 0.00 -0.17 -0.04 0.93 0.74 2gwoA1 ILE 165 HD13 0.01 -0.03 -0.09 -0.04 0.88 0.73 2gwoA1 GLN 166 H 0.00 0.57 -0.13 -0.55 8.47 8.36 2gwoA1 GLN 166 HA 0.01 0.03 0.35 -0.75 4.36 3.99 2gwoA1 GLN 166 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 2gwoA1 GLN 166 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.96 2gwoA1 GLN 166 HG2 0.00 -0.00 -0.00 -0.04 2.40 2.35 2gwoA1 GLN 166 HG3 0.00 0.05 0.03 -0.04 2.39 2.43 2gwoA1 GLN 166 HE21 0.00 -0.03 -0.06 -0.04 6.97 6.84 2gwoA1 GLN 166 HE22 0.00 -0.00 -0.05 -0.04 7.69 7.60 2gwoA1 THR 167 H 0.02 0.58 -0.17 -0.55 8.28 8.17 2gwoA1 THR 167 HA 0.12 -0.01 0.38 -0.75 4.39 4.12 2gwoA1 THR 167 HB 0.02 0.08 0.20 -0.04 4.32 4.58 2gwoA1 THR 167 HG23 0.26 0.00 -0.07 -0.04 1.22 1.37 2gwoA1 VAL 168 H 0.04 0.52 -0.06 -0.55 8.24 8.20 2gwoA1 VAL 168 HA 0.15 0.16 0.56 -0.75 4.13 4.24 2gwoA1 VAL 168 HB 0.03 0.01 0.13 -0.04 2.12 2.25 2gwoA1 VAL 168 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.82 2gwoA1 VAL 168 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 2gwoA1 GLN 169 H 0.04 0.86 0.13 -0.55 8.47 8.95 2gwoA1 GLN 169 HA 0.04 0.29 0.52 -0.75 4.36 4.45 2gwoA1 GLN 169 HB2 0.00 0.01 0.18 -0.04 2.15 2.30 2gwoA1 GLN 169 HB3 0.02 -0.11 0.18 -0.04 2.02 2.07 2gwoA1 GLN 169 HG2 0.01 0.20 0.06 -0.04 2.40 2.64 2gwoA1 GLN 169 HG3 -0.01 0.02 -0.15 -0.04 2.39 2.21 2gwoA1 GLN 169 HE21 -0.00 -0.00 -0.09 -0.04 6.97 6.83 2gwoA1 GLN 169 HE22 -0.00 -0.05 -0.07 -0.04 7.69 7.52 2gwoA1 ALA 170 H 0.04 0.37 -0.61 -0.55 8.40 7.65 2gwoA1 ALA 170 HA -0.09 0.03 0.49 -0.75 4.34 4.01 2gwoA1 ALA 170 HB3 -0.12 0.03 0.11 -0.04 1.41 1.39 2gwoA1 HIS 171 H 0.09 0.55 -0.28 -0.55 8.41 8.23 2gwoA1 HIS 171 HA 0.01 0.15 0.99 -0.75 4.63 5.02 2gwoA1 HIS 171 HB2 0.03 0.06 0.09 -0.04 3.26 3.41 2gwoA1 HIS 171 HB3 0.02 -0.10 0.06 -0.04 3.20 3.14 2gwoA1 HIS 171 HD2 -0.00 -0.10 0.06 -0.04 6.97 6.88 2gwoA1 HIS 171 HE1 0.03 -0.05 -0.03 -0.04 7.75 7.66 2gwoA1 ARG 172 H 0.07 0.31 0.03 -0.55 8.46 8.32 2gwoA1 ARG 172 HA 0.05 -0.01 0.50 -0.75 4.34 4.12 2gwoA1 ARG 172 HB2 0.09 0.11 -0.27 -0.04 1.90 1.80 2gwoA1 ARG 172 HB3 0.08 -0.04 -0.14 -0.04 1.80 1.65 2gwoA1 ARG 172 HG2 0.06 0.15 -0.28 -0.04 1.67 1.55 2gwoA1 ARG 172 HG3 0.06 -0.07 0.02 -0.04 1.67 1.64 2gwoA1 ARG 172 HD2 0.09 -0.03 -0.05 -0.04 3.22 3.19 2gwoA1 ARG 172 HD3 0.07 -0.10 -0.11 -0.04 3.22 3.04 2gwoA1 ASN 173 H 0.03 0.10 0.13 -0.55 8.53 8.24 2gwoA1 ASN 173 HA 0.02 0.15 0.57 -0.75 4.76 4.75 2gwoA1 ASN 173 HB2 0.02 -0.08 0.16 -0.04 2.88 2.94 2gwoA1 ASN 173 HB3 0.03 0.03 -0.00 -0.04 2.79 2.80 2gwoA1 ASN 173 HD21 -0.02 0.35 -0.05 -0.04 7.03 7.27 2gwoA1 ASN 173 HD22 0.00 -0.10 -0.14 -0.04 7.74 7.46 2gwoA1 ILE 174 H 0.04 0.28 0.31 -0.55 8.25 8.32 2gwoA1 ILE 174 HA 0.05 0.14 1.06 -0.75 4.18 4.67 2gwoA1 ILE 174 HB 0.05 -0.11 0.03 -0.04 1.89 1.82 2gwoA1 ILE 174 HG12 0.04 0.15 0.09 -0.04 1.49 1.72 2gwoA1 ILE 174 HG13 0.04 -0.01 -0.12 -0.04 1.21 1.09 2gwoA1 ILE 174 HG23 0.05 0.05 -0.22 -0.04 0.93 0.77 2gwoA1 ILE 174 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.77 2gwoA1 CYS 175 H 0.06 0.67 0.15 -0.55 8.50 8.83 2gwoA1 CYS 175 HA 0.06 0.15 0.58 -0.75 4.58 4.62 2gwoA1 CYS 175 HB2 0.07 0.15 -0.35 -0.04 2.97 2.80 2gwoA1 CYS 175 HB3 0.06 -0.13 0.00 -0.04 2.97 2.86 2gwoA1 PRO 176 HA 0.20 -0.17 0.57 -0.51 4.44 4.52 2gwoA1 PRO 176 HB2 0.25 -0.04 -0.06 -0.04 2.28 2.38 2gwoA1 PRO 176 HB3 0.19 0.06 0.08 -0.04 2.02 2.31 2gwoA1 PRO 176 HG2 0.08 0.03 -0.03 -0.04 2.03 2.07 2gwoA1 PRO 176 HG3 0.07 0.06 -0.07 -0.04 2.03 2.05 2gwoA1 PRO 176 HD2 0.06 0.22 -0.00 -0.04 3.68 3.91 2gwoA1 PRO 176 HD3 0.07 0.11 0.00 -0.04 3.65 3.79 2gwoA1 ASN 177 H -0.02 -0.00 0.11 -0.55 8.53 8.08 2gwoA1 ASN 177 HA -0.14 0.19 0.38 -0.75 4.76 4.44 2gwoA1 ASN 177 HB2 -0.98 -0.20 0.04 -0.04 2.88 1.70 2gwoA1 ASN 177 HB3 -0.41 -0.13 0.04 -0.04 2.79 2.24 2gwoA1 ASN 177 HD21 -0.68 -0.06 -0.37 -0.04 7.03 5.88 2gwoA1 ASN 177 HD22 -2.66 0.04 -0.17 -0.04 7.74 4.91 2gwoA1 SER 178 H -0.11 0.21 0.19 -0.55 8.46 8.20 2gwoA1 SER 178 HA -0.02 0.17 0.40 -0.75 4.49 4.27 2gwoA1 SER 178 HB2 -0.06 0.04 0.07 -0.04 3.95 3.96 2gwoA1 SER 178 HB3 -0.06 0.09 0.14 -0.04 3.93 4.06 2gwoA1 GLY 179 H -0.20 -0.02 -0.19 -0.55 8.43 7.48 2gwoA1 GLY 179 HA2 -0.10 0.13 0.51 -0.51 4.01 4.03 2gwoA1 GLY 179 HA3 -0.17 0.34 0.41 -0.51 4.01 4.08 2gwoA1 PHE 180 H -0.05 -0.01 -0.22 -0.55 8.34 7.51 2gwoA1 PHE 180 HA 0.12 0.03 0.43 -0.75 4.62 4.44 2gwoA1 PHE 180 HB2 0.05 0.10 0.04 -0.04 3.15 3.30 2gwoA1 PHE 180 HB3 0.10 0.06 -0.01 -0.04 3.06 3.16 2gwoA1 PHE 180 HD2 0.08 -0.00 -0.10 -0.04 7.28 7.22 2gwoA1 PHE 180 HE2 0.15 -0.00 -0.04 -0.04 7.38 7.45 2gwoA1 PHE 180 HZ 0.07 0.21 0.09 -0.04 7.32 7.65 2gwoA1 LEU 181 H 0.13 0.65 -0.33 -0.55 8.37 8.27 2gwoA1 LEU 181 HA 0.09 0.03 0.33 -0.75 4.35 4.04 2gwoA1 LEU 181 HB2 0.04 0.10 0.11 -0.04 1.64 1.85 2gwoA1 LEU 181 HB3 0.04 -0.04 -0.06 -0.04 1.64 1.54 2gwoA1 LEU 181 HG 0.07 0.16 -0.19 -0.04 1.64 1.64 2gwoA1 LEU 181 HD13 0.03 -0.02 -0.12 -0.04 0.93 0.79 2gwoA1 LEU 181 HD23 0.05 -0.01 -0.08 -0.04 0.89 0.81 2gwoA1 ARG 182 H 0.05 0.46 -0.22 -0.55 8.46 8.21 2gwoA1 ARG 182 HA 0.03 0.01 0.43 -0.75 4.34 4.06 2gwoA1 ARG 182 HB2 -0.01 0.02 0.17 -0.04 1.90 2.04 2gwoA1 ARG 182 HB3 0.01 0.15 0.25 -0.04 1.80 2.18 2gwoA1 ARG 182 HG2 -0.01 -0.00 0.02 -0.04 1.67 1.64 2gwoA1 ARG 182 HG3 0.02 -0.00 -0.17 -0.04 1.67 1.48 2gwoA1 ARG 182 HD2 0.02 -0.05 0.11 -0.04 3.22 3.26 2gwoA1 ARG 182 HD3 0.01 -0.03 0.05 -0.04 3.22 3.21 2gwoA1 GLN 183 H 0.13 0.59 -0.14 -0.55 8.47 8.51 2gwoA1 GLN 183 HA 0.09 0.03 0.45 -0.75 4.36 4.17 2gwoA1 GLN 183 HB2 0.27 0.13 0.23 -0.04 2.15 2.74 2gwoA1 GLN 183 HB3 0.16 -0.10 0.06 -0.04 2.02 2.10 2gwoA1 GLN 183 HG2 0.01 -0.03 0.06 -0.04 2.40 2.41 2gwoA1 GLN 183 HG3 0.09 0.16 0.08 -0.04 2.39 2.69 2gwoA1 GLN 183 HE21 0.31 0.35 0.01 -0.04 6.97 7.60 2gwoA1 GLN 183 HE22 0.14 0.10 -0.16 -0.04 7.69 7.73 2gwoA1 LEU 184 H 0.16 0.66 -0.09 -0.55 8.37 8.56 2gwoA1 LEU 184 HA 0.08 0.01 0.44 -0.75 4.35 4.13 2gwoA1 LEU 184 HB2 0.05 0.10 0.15 -0.04 1.64 1.89 2gwoA1 LEU 184 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.52 2gwoA1 LEU 184 HG 0.04 0.06 -0.00 -0.04 1.64 1.70 2gwoA1 LEU 184 HD13 -0.04 -0.02 -0.07 -0.04 0.93 0.76 2gwoA1 LEU 184 HD23 -0.43 0.03 -0.03 -0.04 0.89 0.42 2gwoA1 GLN 185 H 0.06 0.63 -0.23 -0.55 8.47 8.38 2gwoA1 GLN 185 HA 0.02 -0.03 0.44 -0.75 4.36 4.03 2gwoA1 GLN 185 HB2 0.03 0.15 0.13 -0.04 2.15 2.42 2gwoA1 GLN 185 HB3 0.03 0.14 0.16 -0.04 2.02 2.31 2gwoA1 GLN 185 HG2 0.02 -0.01 -0.01 -0.04 2.40 2.35 2gwoA1 GLN 185 HG3 0.01 0.01 0.02 -0.04 2.39 2.39 2gwoA1 GLN 185 HE21 0.01 -0.32 0.05 -0.04 6.97 6.67 2gwoA1 GLN 185 HE22 0.01 0.54 0.08 -0.04 7.69 8.28 2gwoA1 VAL 186 H 0.06 0.43 -0.22 -0.55 8.24 7.96 2gwoA1 VAL 186 HA 0.03 0.05 0.49 -0.75 4.13 3.94 2gwoA1 VAL 186 HB 0.06 0.12 0.19 -0.04 2.12 2.45 2gwoA1 VAL 186 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.85 2gwoA1 VAL 186 HG23 0.03 0.04 0.03 -0.04 0.95 1.01 2gwoA1 LEU 187 H 0.10 0.45 -0.11 -0.55 8.37 8.27 2gwoA1 LEU 187 HA 0.07 0.02 0.47 -0.75 4.35 4.15 2gwoA1 LEU 187 HB2 0.23 -0.02 0.15 -0.04 1.64 1.96 2gwoA1 LEU 187 HB3 0.05 0.16 0.21 -0.04 1.64 2.01 2gwoA1 LEU 187 HG 0.00 0.03 -0.18 -0.04 1.64 1.45 2gwoA1 LEU 187 HD13 0.12 -0.01 0.04 -0.04 0.93 1.03 2gwoA1 LEU 187 HD23 -0.09 -0.00 0.00 -0.04 0.89 0.76 2gwoA1 ASP 188 H 0.02 0.57 -0.16 -0.55 8.40 8.28 2gwoA1 ASP 188 HA -0.02 0.04 0.39 -0.75 4.63 4.29 2gwoA1 ASP 188 HB2 -0.01 0.05 0.18 -0.04 2.71 2.89 2gwoA1 ASP 188 HB3 0.00 0.19 0.16 -0.04 2.70 3.01 2gwoA1 ASN 189 H 0.01 0.35 -0.28 -0.55 8.53 8.07 2gwoA1 ASN 189 HA 0.00 0.04 0.45 -0.75 4.76 4.50 2gwoA1 ASN 189 HB2 0.01 -0.01 0.12 -0.04 2.88 2.95 2gwoA1 ASN 189 HB3 0.01 0.10 0.15 -0.04 2.79 3.02 2gwoA1 ASN 189 HD21 0.00 -0.01 -0.01 -0.04 7.03 6.97 2gwoA1 ASN 189 HD22 0.00 -0.02 0.03 -0.04 7.74 7.71 2gwoA1 ARG 190 H 0.01 0.40 -0.18 -0.55 8.46 8.14 2gwoA1 ARG 190 HA 0.00 0.01 0.48 -0.75 4.34 4.08 2gwoA1 ARG 190 HB2 0.02 0.10 0.25 -0.04 1.90 2.23 2gwoA1 ARG 190 HB3 0.01 0.02 0.01 -0.04 1.80 1.80 2gwoA1 ARG 190 HG2 0.01 -0.01 0.06 -0.04 1.67 1.68 2gwoA1 ARG 190 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 2gwoA1 ARG 190 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.16 2gwoA1 ARG 190 HD3 0.01 0.03 -0.03 -0.04 3.22 3.19 2gwoA1 LEU 191 H -0.00 0.68 0.02 -0.55 8.37 8.52 2gwoA1 LEU 191 HA -0.01 0.02 0.39 -0.75 4.35 4.00 2gwoA1 LEU 191 HB2 -0.02 0.01 0.06 -0.04 1.64 1.64 2gwoA1 LEU 191 HB3 -0.03 0.06 -0.02 -0.04 1.64 1.60 2gwoA1 LEU 191 HG -0.01 0.04 0.02 -0.04 1.64 1.66 2gwoA1 LEU 191 HD13 -0.06 0.02 -0.22 -0.04 0.93 0.64 2gwoA1 LEU 191 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.79 2gwoA1 GLY 192 H -0.01 0.37 -0.38 -0.55 8.43 7.87 2gwoA1 GLY 192 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 2gwoA1 GLY 192 HA3 -0.01 -0.02 0.29 -0.51 4.01 3.76 2gwoA1 ARG 193 H -0.00 0.32 -0.61 -0.55 8.46 7.62 2gwoA1 ARG 193 HA -0.00 0.14 0.64 -0.75 4.34 4.36 2gwoA1 ARG 193 HB2 -0.00 -0.02 0.00 -0.04 1.90 1.84 2gwoA1 ARG 193 HB3 -0.00 0.11 0.12 -0.04 1.80 1.99 2gwoA1 ARG 193 HG2 -0.00 -0.01 0.06 -0.04 1.67 1.68 2gwoA1 ARG 193 HG3 -0.00 -0.03 0.04 -0.04 1.67 1.64 2gwoA1 ARG 193 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 2gwoA1 ARG 193 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.17