============================================================================= 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. HIS 11 0.900 -2.031 121.508 82.926 -99.200 -91.000 HIS 36 0.900 -13.659 123.660 81.143 -99.200 -91.000 TYR 43 0.840 -27.838 130.262 68.705 -99.200 -91.000 PHE 45 1.000 -15.691 128.911 68.978 -99.200 -91.000 TYR 53 0.840 -7.382 133.445 73.265 -99.200 -91.000 HIS 85 0.900 -24.570 115.847 75.680 -99.200 -91.000 PHE 108 1.000 -25.220 111.470 73.909 -99.200 -91.000 TYR 129 0.840 -14.887 109.073 74.047 -99.200 -91.000 TYR 184 0.840 -27.379 92.385 59.272 -99.200 -91.000 PHE 190 1.000 -15.559 94.313 63.794 -99.200 -91.000 PHE 191 1.000 -14.825 91.733 67.845 -99.200 -91.000 HIS 194 0.900 -5.922 94.813 70.036 -99.200 -91.000 PHE 198 1.000 -12.493 97.363 80.430 -99.200 -91.000 PHE 200 1.000 -19.053 98.581 77.576 -99.200 -91.000 HIS 202 0.900 -25.835 96.642 76.358 -99.200 -91.000 TRP 206 1.040 -25.874 90.927 68.837 -99.200 -91.000 TRP6 206 1.020 -24.345 91.968 67.371 -99.200 -91.000 TYR 214 0.840 -14.706 86.240 63.908 -99.200 -91.000 PHE 215 1.000 -20.716 88.849 68.121 -99.200 -91.000 TRP 218 1.040 -14.043 88.199 69.719 -99.200 -91.000 TRP6 218 1.020 -15.372 89.558 71.126 -99.200 -91.000 TYR 227 0.840 -16.559 94.262 81.149 -99.200 -91.000 TRP 229 1.040 -22.063 102.679 79.131 -99.200 -91.000 TRP6 229 1.020 -23.540 104.491 79.469 -99.200 -91.000 PHE 253 1.000 -34.360 81.615 72.253 -99.200 -91.000 TYR 256 0.840 -22.389 82.337 75.898 -99.200 -91.000 TYR 258 0.840 -27.223 79.895 66.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gwbB1 PRO 18 HA 0.01 -0.11 0.19 -0.51 4.44 4.02 1gwbB1 PRO 18 HB2 0.00 0.17 -0.11 -0.04 2.28 2.30 1gwbB1 PRO 18 HB3 0.01 -0.04 0.03 -0.04 2.02 1.98 1gwbB1 PRO 18 HG2 0.00 0.00 -0.13 -0.04 2.03 1.87 1gwbB1 PRO 18 HG3 0.00 -0.05 -0.02 -0.04 2.03 1.92 1gwbB1 PRO 18 HD2 0.00 -0.01 0.00 -0.04 3.68 3.64 1gwbB1 PRO 18 HD3 0.00 -0.02 0.01 -0.04 3.65 3.60 1gwbB1 ILE 19 H 0.01 0.06 0.07 -0.55 8.25 7.84 1gwbB1 ILE 19 HA 0.01 0.08 0.38 -0.75 4.18 3.89 1gwbB1 ILE 19 HB 0.01 -0.02 0.12 -0.04 1.89 1.96 1gwbB1 ILE 19 HG12 0.01 -0.04 0.01 -0.04 1.49 1.43 1gwbB1 ILE 19 HG13 0.01 0.04 -0.17 -0.04 1.21 1.04 1gwbB1 ILE 19 HG23 0.01 -0.01 0.01 -0.04 0.93 0.90 1gwbB1 ILE 19 HD13 0.01 0.02 0.07 -0.04 0.88 0.94 1gwbB1 CYS 20 H 0.00 0.09 -0.11 -0.55 8.50 7.94 1gwbB1 CYS 20 HA 0.00 0.26 0.83 -0.75 4.58 4.91 1gwbB1 CYS 20 HB2 -0.01 -0.10 -0.19 -0.04 2.97 2.63 1gwbB1 CYS 20 HB3 -0.00 0.24 -0.41 -0.04 2.97 2.75 1gwbB1 GLU 21 H 0.00 0.34 0.24 -0.55 8.60 8.64 1gwbB1 GLU 21 HA 0.00 0.08 0.50 -0.75 4.29 4.12 1gwbB1 GLU 21 HB2 0.01 0.02 0.21 -0.04 2.09 2.29 1gwbB1 GLU 21 HB3 0.01 -0.06 0.02 -0.04 1.99 1.91 1gwbB1 GLU 21 HG2 0.00 0.08 0.04 -0.04 2.34 2.42 1gwbB1 GLU 21 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1gwbB1 VAL 22 H 0.00 0.18 0.13 -0.55 8.24 8.00 1gwbB1 VAL 22 HA -0.01 0.29 1.16 -0.75 4.13 4.82 1gwbB1 VAL 22 HB 0.00 -0.03 0.22 -0.04 2.12 2.26 1gwbB1 VAL 22 HG13 -0.00 0.00 -0.05 -0.04 0.97 0.88 1gwbB1 VAL 22 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.76 1gwbB1 SER 23 H -0.00 0.20 0.13 -0.55 8.46 8.24 1gwbB1 SER 23 HA 0.00 0.22 0.85 -0.75 4.49 4.80 1gwbB1 SER 23 HB2 0.00 -0.12 0.16 -0.04 3.95 3.95 1gwbB1 SER 23 HB3 0.01 0.03 0.03 -0.04 3.93 3.95 1gwbB1 LYS 24 H -0.00 0.12 0.04 -0.55 8.42 8.02 1gwbB1 LYS 24 HA -0.00 0.24 0.92 -0.75 4.32 4.73 1gwbB1 LYS 24 HB2 -0.00 0.01 -0.27 -0.04 1.87 1.57 1gwbB1 LYS 24 HB3 -0.01 -0.05 0.08 -0.04 1.79 1.77 1gwbB1 LYS 24 HG2 -0.03 0.02 -0.13 -0.04 1.46 1.27 1gwbB1 LYS 24 HG3 -0.01 0.09 -0.31 -0.04 1.46 1.19 1gwbB1 LYS 24 HD2 -0.00 -0.01 -0.10 -0.04 1.69 1.53 1gwbB1 LYS 24 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 1gwbB1 LYS 24 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1gwbB1 LYS 24 HE3 -0.01 0.08 -0.08 -0.04 2.99 2.93 1gwbB1 VAL 25 H 0.00 0.01 -0.00 -0.55 8.24 7.71 1gwbB1 VAL 25 HA -0.01 0.03 0.38 -0.75 4.13 3.78 1gwbB1 VAL 25 HB 0.04 -0.01 -0.03 -0.04 2.12 2.08 1gwbB1 VAL 25 HG13 0.03 0.01 -0.03 -0.04 0.97 0.94 1gwbB1 VAL 25 HG23 0.03 -0.01 0.01 -0.04 0.95 0.94 1gwbB1 ALA 26 H -0.04 0.09 0.16 -0.55 8.40 8.06 1gwbB1 ALA 26 HA -0.09 0.03 0.37 -0.75 4.34 3.90 1gwbB1 ALA 26 HB3 -0.24 0.02 0.12 -0.04 1.41 1.26 1gwbB1 SER 27 H -0.83 0.02 0.29 -0.55 8.46 7.38 1gwbB1 SER 27 HA -0.13 0.21 0.62 -0.75 4.49 4.43 1gwbB1 SER 27 HB2 -0.20 -0.08 -0.09 -0.04 3.95 3.54 1gwbB1 SER 27 HB3 -0.12 -0.01 0.09 -0.04 3.93 3.85 1gwbB1 HIS 28 H -0.38 0.42 0.24 -0.55 8.41 8.14 1gwbB1 HIS 28 HA -0.00 0.18 0.79 -0.75 4.63 4.84 1gwbB1 HIS 28 HB2 -0.01 -0.03 -0.08 -0.04 3.26 3.10 1gwbB1 HIS 28 HB3 -0.01 0.02 0.10 -0.04 3.20 3.27 1gwbB1 HIS 28 HD2 0.00 0.13 -0.16 -0.04 6.97 6.90 1gwbB1 HIS 28 HE1 0.01 0.02 -0.02 -0.04 7.75 7.72 1gwbB1 LEU 29 H 0.08 0.20 0.19 -0.55 8.37 8.30 1gwbB1 LEU 29 HA 0.02 0.24 0.86 -0.75 4.35 4.71 1gwbB1 LEU 29 HB2 0.03 0.05 0.05 -0.04 1.64 1.72 1gwbB1 LEU 29 HB3 0.02 -0.06 0.09 -0.04 1.64 1.65 1gwbB1 LEU 29 HG 0.01 0.11 -0.01 -0.04 1.64 1.71 1gwbB1 LEU 29 HD13 0.02 -0.01 -0.12 -0.04 0.93 0.78 1gwbB1 LEU 29 HD23 -0.01 -0.00 -0.31 -0.04 0.89 0.54 1gwbB1 GLU 30 H -0.01 0.47 0.21 -0.55 8.60 8.72 1gwbB1 GLU 30 HA -0.09 0.29 1.13 -0.75 4.29 4.87 1gwbB1 GLU 30 HB2 -0.05 -0.01 -0.05 -0.04 2.09 1.93 1gwbB1 GLU 30 HB3 -0.02 -0.12 0.03 -0.04 1.99 1.84 1gwbB1 GLU 30 HG2 -0.08 -0.02 -0.52 -0.04 2.34 1.68 1gwbB1 GLU 30 HG3 -0.34 0.07 -0.14 -0.04 2.34 1.89 1gwbB1 VAL 31 H -0.12 0.53 0.36 -0.55 8.24 8.47 1gwbB1 VAL 31 HA -0.04 0.25 1.00 -0.75 4.13 4.59 1gwbB1 VAL 31 HB -0.10 -0.06 0.22 -0.04 2.12 2.14 1gwbB1 VAL 31 HG13 -0.05 0.00 -0.17 -0.04 0.97 0.71 1gwbB1 VAL 31 HG23 -0.05 -0.00 -0.05 -0.04 0.95 0.80 1gwbB1 ASN 32 H -0.01 0.93 0.24 -0.55 8.53 9.14 1gwbB1 ASN 32 HA 0.06 0.05 1.11 -0.75 4.76 5.23 1gwbB1 ASN 32 HB2 0.10 -0.04 -0.02 -0.04 2.88 2.87 1gwbB1 ASN 32 HB3 0.03 0.02 0.20 -0.04 2.79 3.00 1gwbB1 ASN 32 HD21 0.02 0.06 -0.01 -0.04 7.03 7.05 1gwbB1 ASN 32 HD22 0.03 -0.02 0.02 -0.04 7.74 7.74 1gwbB1 CYS 33 H 0.03 0.55 0.25 -0.55 8.50 8.78 1gwbB1 CYS 33 HA 0.00 0.19 0.83 -0.75 4.58 4.85 1gwbB1 CYS 33 HB2 -0.02 0.17 0.19 -0.04 2.97 3.28 1gwbB1 CYS 33 HB3 -0.01 -0.00 0.15 -0.04 2.97 3.07 1gwbB1 ASP 34 H 0.03 -0.06 -0.34 -0.55 8.40 7.47 1gwbB1 ASP 34 HA -0.02 0.16 0.23 -0.75 4.63 4.25 1gwbB1 ASP 34 HB2 -0.02 -0.14 -0.02 -0.04 2.71 2.50 1gwbB1 ASP 34 HB3 -0.01 0.02 -0.01 -0.04 2.70 2.66 1gwbB1 LYS 35 H -0.04 0.43 0.08 -0.55 8.42 8.34 1gwbB1 LYS 35 HA -0.03 0.39 0.62 -0.75 4.32 4.55 1gwbB1 LYS 35 HB2 -0.03 0.01 -0.18 -0.04 1.87 1.63 1gwbB1 LYS 35 HB3 -0.02 -0.03 0.15 -0.04 1.79 1.85 1gwbB1 LYS 35 HG2 -0.04 0.06 0.13 -0.04 1.46 1.57 1gwbB1 LYS 35 HG3 -0.04 -0.08 -0.01 -0.04 1.46 1.29 1gwbB1 LYS 35 HD2 -0.04 -0.04 -0.00 -0.04 1.69 1.57 1gwbB1 LYS 35 HD3 -0.03 -0.02 -0.03 -0.04 1.68 1.56 1gwbB1 LYS 35 HE2 -0.02 0.03 0.01 -0.04 2.99 2.97 1gwbB1 LYS 35 HE3 -0.03 -0.00 0.01 -0.04 2.99 2.93 1gwbB1 ARG 36 H -0.02 0.01 0.20 -0.55 8.46 8.09 1gwbB1 ARG 36 HA -0.01 0.18 0.67 -0.75 4.34 4.43 1gwbB1 ARG 36 HB2 -0.01 0.00 -0.08 -0.04 1.90 1.77 1gwbB1 ARG 36 HB3 -0.00 -0.01 0.14 -0.04 1.80 1.90 1gwbB1 ARG 36 HG2 -0.00 0.07 0.04 -0.04 1.67 1.73 1gwbB1 ARG 36 HG3 -0.00 0.04 0.11 -0.04 1.67 1.77 1gwbB1 ARG 36 HD2 -0.01 -0.05 -1.40 -0.04 3.22 1.72 1gwbB1 ARG 36 HD3 -0.00 -0.14 -0.41 -0.04 3.22 2.62 1gwbB1 ASN 37 H -0.02 0.14 0.21 -0.55 8.53 8.31 1gwbB1 ASN 37 HA -0.01 -0.10 0.39 -0.75 4.76 4.28 1gwbB1 ASN 37 HB2 0.00 0.16 -0.20 -0.04 2.88 2.79 1gwbB1 ASN 37 HB3 0.01 0.01 0.22 -0.04 2.79 3.00 1gwbB1 ASN 37 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1gwbB1 ASN 37 HD22 0.01 0.03 -0.00 -0.04 7.74 7.73 1gwbB1 LEU 38 H -0.01 -0.08 -0.24 -0.55 8.37 7.49 1gwbB1 LEU 38 HA 0.01 0.23 0.35 -0.75 4.35 4.19 1gwbB1 LEU 38 HB2 -0.01 -0.15 0.09 -0.04 1.64 1.53 1gwbB1 LEU 38 HB3 0.02 0.25 0.02 -0.04 1.64 1.89 1gwbB1 LEU 38 HG -0.01 -0.09 -0.04 -0.04 1.64 1.46 1gwbB1 LEU 38 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.89 1gwbB1 LEU 38 HD23 0.01 0.06 -0.02 -0.04 0.89 0.90 1gwbB1 THR 39 H 0.00 -0.11 -0.08 -0.55 8.28 7.54 1gwbB1 THR 39 HA 0.06 0.44 0.48 -0.75 4.39 4.62 1gwbB1 THR 39 HB 0.05 0.08 -0.30 -0.04 4.32 4.11 1gwbB1 THR 39 HG23 0.05 0.02 -0.02 -0.04 1.22 1.22 1gwbB1 ALA 40 H 0.05 0.37 -0.43 -0.55 8.40 7.84 1gwbB1 ALA 40 HA 0.14 -0.03 0.33 -0.75 4.34 4.02 1gwbB1 ALA 40 HB3 0.07 0.04 0.07 -0.04 1.41 1.56 1gwbB1 LEU 41 H 0.11 0.03 0.06 -0.55 8.37 8.03 1gwbB1 LEU 41 HA 0.07 0.04 0.40 -0.75 4.35 4.10 1gwbB1 LEU 41 HB2 0.09 -0.09 0.05 -0.04 1.64 1.65 1gwbB1 LEU 41 HB3 0.07 0.17 -0.02 -0.04 1.64 1.82 1gwbB1 LEU 41 HG 0.05 -0.04 0.12 -0.04 1.64 1.73 1gwbB1 LEU 41 HD13 0.25 -0.03 -0.06 -0.04 0.93 1.05 1gwbB1 LEU 41 HD23 0.13 0.03 0.05 -0.04 0.89 1.06 1gwbB1 PRO 42 HA 0.03 0.07 0.36 -0.51 4.44 4.39 1gwbB1 PRO 42 HB2 0.01 -0.01 0.22 -0.04 2.28 2.46 1gwbB1 PRO 42 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 1gwbB1 PRO 42 HG2 0.01 0.10 -0.06 -0.04 2.03 2.03 1gwbB1 PRO 42 HG3 0.01 0.05 -0.06 -0.04 2.03 1.98 1gwbB1 PRO 42 HD2 0.03 0.56 -1.64 -0.04 3.68 2.59 1gwbB1 PRO 42 HD3 0.02 0.10 -0.03 -0.04 3.65 3.71 1gwbB1 PRO 43 HA 0.09 0.18 0.66 -0.51 4.44 4.86 1gwbB1 PRO 43 HB2 0.04 0.03 0.18 -0.04 2.28 2.49 1gwbB1 PRO 43 HB3 0.04 0.03 0.01 -0.04 2.02 2.07 1gwbB1 PRO 43 HG2 0.04 0.04 -0.09 -0.04 2.03 1.97 1gwbB1 PRO 43 HG3 0.03 0.06 0.01 -0.04 2.03 2.10 1gwbB1 PRO 43 HD2 0.03 0.08 0.14 -0.04 3.68 3.89 1gwbB1 PRO 43 HD3 0.04 0.23 0.07 -0.04 3.65 3.95 1gwbB1 ASP 44 H 0.08 -0.06 -0.31 -0.55 8.40 7.56 1gwbB1 ASP 44 HA 0.10 0.16 0.47 -0.75 4.63 4.60 1gwbB1 ASP 44 HB2 0.05 -0.02 0.13 -0.04 2.71 2.83 1gwbB1 ASP 44 HB3 0.04 0.16 -0.15 -0.04 2.70 2.72 1gwbB1 LEU 45 H 0.09 0.03 -0.04 -0.55 8.37 7.90 1gwbB1 LEU 45 HA 0.01 0.06 0.33 -0.75 4.35 3.99 1gwbB1 LEU 45 HB2 -0.34 0.03 -0.08 -0.04 1.64 1.21 1gwbB1 LEU 45 HB3 -0.14 0.05 0.01 -0.04 1.64 1.51 1gwbB1 LEU 45 HG -0.24 0.02 -0.02 -0.04 1.64 1.36 1gwbB1 LEU 45 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1gwbB1 LEU 45 HD23 -0.09 -0.09 0.01 -0.04 0.89 0.68 1gwbB1 PRO 46 HA 0.08 0.07 0.51 -0.51 4.44 4.58 1gwbB1 PRO 46 HB2 0.04 -0.06 -0.00 -0.04 2.28 2.22 1gwbB1 PRO 46 HB3 0.03 0.08 0.11 -0.04 2.02 2.20 1gwbB1 PRO 46 HG2 0.02 -0.04 0.05 -0.04 2.03 2.01 1gwbB1 PRO 46 HG3 0.01 0.09 0.02 -0.04 2.03 2.11 1gwbB1 PRO 46 HD2 -0.01 0.03 0.17 -0.04 3.68 3.84 1gwbB1 PRO 46 HD3 0.02 0.17 0.15 -0.04 3.65 3.95 1gwbB1 LYS 47 H 0.10 0.19 0.19 -0.55 8.42 8.33 1gwbB1 LYS 47 HA 0.17 0.09 0.27 -0.75 4.32 4.10 1gwbB1 LYS 47 HB2 0.03 -0.06 0.14 -0.04 1.87 1.94 1gwbB1 LYS 47 HB3 0.02 0.02 -0.01 -0.04 1.79 1.78 1gwbB1 LYS 47 HG2 -0.03 -0.02 0.06 -0.04 1.46 1.43 1gwbB1 LYS 47 HG3 -0.11 0.10 0.06 -0.04 1.46 1.47 1gwbB1 LYS 47 HD2 0.05 0.08 0.04 -0.04 1.69 1.81 1gwbB1 LYS 47 HD3 0.01 -0.03 0.06 -0.04 1.68 1.69 1gwbB1 LYS 47 HE2 -0.06 -0.03 0.02 -0.04 2.99 2.88 1gwbB1 LYS 47 HE3 -0.20 0.00 -0.01 -0.04 2.99 2.74 1gwbB1 ASP 48 H 0.07 -0.03 -0.65 -0.55 8.40 7.24 1gwbB1 ASP 48 HA 0.06 0.14 0.54 -0.75 4.63 4.61 1gwbB1 ASP 48 HB2 0.04 -0.07 0.01 -0.04 2.71 2.65 1gwbB1 ASP 48 HB3 0.04 -0.01 -0.01 -0.04 2.70 2.68 1gwbB1 THR 49 H 0.11 0.66 -0.35 -0.55 8.28 8.15 1gwbB1 THR 49 HA 0.01 -0.05 0.29 -0.75 4.39 3.88 1gwbB1 THR 49 HB -0.03 -0.00 -0.10 -0.04 4.32 4.14 1gwbB1 THR 49 HG23 -0.09 -0.05 -0.24 -0.04 1.22 0.80 1gwbB1 THR 50 H -0.01 0.51 0.38 -0.55 8.28 8.62 1gwbB1 THR 50 HA -0.01 0.51 0.87 -0.75 4.39 5.00 1gwbB1 THR 50 HB 0.02 -0.07 0.17 -0.04 4.32 4.40 1gwbB1 THR 50 HG23 -0.13 0.01 0.00 -0.04 1.22 1.06 1gwbB1 ILE 51 H -0.05 0.45 0.32 -0.55 8.25 8.42 1gwbB1 ILE 51 HA -0.08 0.22 1.15 -0.75 4.18 4.71 1gwbB1 ILE 51 HB -0.06 0.02 0.04 -0.04 1.89 1.85 1gwbB1 ILE 51 HG12 -0.46 -0.10 -0.22 -0.04 1.49 0.67 1gwbB1 ILE 51 HG13 -0.34 0.08 -0.31 -0.04 1.21 0.60 1gwbB1 ILE 51 HG23 -0.03 -0.02 -0.10 -0.04 0.93 0.75 1gwbB1 ILE 51 HD13 -0.01 -0.01 -0.12 -0.04 0.88 0.70 1gwbB1 LEU 52 H -0.11 0.66 0.30 -0.55 8.37 8.68 1gwbB1 LEU 52 HA -0.17 0.22 1.12 -0.75 4.35 4.77 1gwbB1 LEU 52 HB2 -0.13 0.02 -0.07 -0.04 1.64 1.41 1gwbB1 LEU 52 HB3 -0.08 0.01 0.15 -0.04 1.64 1.67 1gwbB1 LEU 52 HG -0.08 -0.06 -0.36 -0.04 1.64 1.09 1gwbB1 LEU 52 HD13 -0.11 0.04 0.01 -0.04 0.93 0.83 1gwbB1 LEU 52 HD23 -0.14 0.00 -0.08 -0.04 0.89 0.64 1gwbB1 HIS 53 H -0.10 0.64 0.35 -0.55 8.41 8.75 1gwbB1 HIS 53 HA -0.05 0.06 0.96 -0.75 4.63 4.84 1gwbB1 HIS 53 HB2 -0.03 -0.03 0.28 -0.04 3.26 3.44 1gwbB1 HIS 53 HB3 -0.03 -0.03 0.05 -0.04 3.20 3.14 1gwbB1 HIS 53 HD2 -0.01 -0.00 -0.06 -0.04 6.97 6.85 1gwbB1 HIS 53 HE1 -0.00 0.02 -0.13 -0.04 7.75 7.59 1gwbB1 LEU 54 H 0.00 0.48 0.32 -0.55 8.37 8.63 1gwbB1 LEU 54 HA -0.03 0.24 0.68 -0.75 4.35 4.48 1gwbB1 LEU 54 HB2 -0.16 0.09 0.01 -0.04 1.64 1.54 1gwbB1 LEU 54 HB3 -0.15 -0.04 0.07 -0.04 1.64 1.48 1gwbB1 LEU 54 HG -0.07 -0.04 -0.43 -0.04 1.64 1.06 1gwbB1 LEU 54 HD13 -0.20 -0.01 -0.15 -0.04 0.93 0.53 1gwbB1 LEU 54 HD23 -0.04 0.02 -0.04 -0.04 0.89 0.79 1gwbB1 SER 55 H -0.03 -0.12 0.02 -0.55 8.46 7.79 1gwbB1 SER 55 HA -0.06 0.30 0.30 -0.75 4.49 4.27 1gwbB1 SER 55 HB2 -0.08 -0.06 0.00 -0.04 3.95 3.77 1gwbB1 SER 55 HB3 -0.06 0.05 0.05 -0.04 3.93 3.93 1gwbB1 GLU 56 H -0.06 0.43 0.23 -0.55 8.60 8.65 1gwbB1 GLU 56 HA -0.06 0.32 0.57 -0.75 4.29 4.37 1gwbB1 GLU 56 HB2 -0.05 -0.10 0.00 -0.04 2.09 1.90 1gwbB1 GLU 56 HB3 -0.05 -0.00 0.22 -0.04 1.99 2.11 1gwbB1 GLU 56 HG2 -0.07 0.06 0.10 -0.04 2.34 2.39 1gwbB1 GLU 56 HG3 -0.06 -0.07 0.00 -0.04 2.34 2.17 1gwbB1 ASN 57 H -0.08 0.34 0.16 -0.55 8.53 8.40 1gwbB1 ASN 57 HA -0.05 -0.03 0.86 -0.75 4.76 4.78 1gwbB1 ASN 57 HB2 -0.07 0.21 -0.05 -0.04 2.88 2.92 1gwbB1 ASN 57 HB3 -0.06 -0.16 -0.01 -0.04 2.79 2.53 1gwbB1 ASN 57 HD21 -0.03 0.45 -0.01 -0.04 7.03 7.40 1gwbB1 ASN 57 HD22 -0.05 0.39 -0.12 -0.04 7.74 7.92 1gwbB1 LEU 58 H -0.07 0.07 0.04 -0.55 8.37 7.85 1gwbB1 LEU 58 HA -0.37 0.17 0.72 -0.75 4.35 4.11 1gwbB1 LEU 58 HB2 -0.02 0.02 0.16 -0.04 1.64 1.75 1gwbB1 LEU 58 HB3 -0.15 0.06 0.06 -0.04 1.64 1.58 1gwbB1 LEU 58 HG 0.05 0.05 -0.00 -0.04 1.64 1.69 1gwbB1 LEU 58 HD13 -0.09 0.02 -0.13 -0.04 0.93 0.68 1gwbB1 LEU 58 HD23 -0.02 -0.03 -0.03 -0.04 0.89 0.77 1gwbB1 LEU 59 H -0.32 0.48 0.05 -0.55 8.37 8.04 1gwbB1 LEU 59 HA -0.01 0.27 0.87 -0.75 4.35 4.73 1gwbB1 LEU 59 HB2 -0.07 0.02 -0.05 -0.04 1.64 1.50 1gwbB1 LEU 59 HB3 0.08 0.07 -0.12 -0.04 1.64 1.63 1gwbB1 LEU 59 HG -0.09 -0.06 -0.32 -0.04 1.64 1.13 1gwbB1 LEU 59 HD13 -0.15 0.00 -0.14 -0.04 0.93 0.61 1gwbB1 LEU 59 HD23 0.04 0.03 -0.34 -0.04 0.89 0.57 1gwbB1 TYR 60 H -0.32 0.39 -0.02 -0.55 8.29 7.78 1gwbB1 TYR 60 HA 0.03 0.42 0.50 -0.75 4.56 4.76 1gwbB1 TYR 60 HB2 0.04 0.20 0.20 -0.04 3.06 3.45 1gwbB1 TYR 60 HB3 0.03 -0.08 0.08 -0.04 2.98 2.97 1gwbB1 TYR 60 HD2 0.02 0.13 -0.12 -0.04 7.15 7.14 1gwbB1 TYR 60 HE2 0.01 0.03 -0.05 -0.04 6.85 6.80 1gwbB1 THR 61 H 0.20 1.16 0.16 -0.55 8.28 9.25 1gwbB1 THR 61 HA 0.12 0.21 0.97 -0.75 4.39 4.94 1gwbB1 THR 61 HB 0.09 -0.02 0.06 -0.04 4.32 4.40 1gwbB1 THR 61 HG23 0.12 0.00 0.07 -0.04 1.22 1.37 1gwbB1 PHE 62 H 0.17 0.39 0.32 -0.55 8.34 8.67 1gwbB1 PHE 62 HA 0.03 0.23 0.92 -0.75 4.62 5.05 1gwbB1 PHE 62 HB2 0.01 0.05 -0.28 -0.04 3.15 2.90 1gwbB1 PHE 62 HB3 0.02 -0.07 -0.03 -0.04 3.06 2.94 1gwbB1 PHE 62 HD2 0.02 0.02 -0.15 -0.04 7.28 7.13 1gwbB1 PHE 62 HE2 0.02 0.00 -0.15 -0.04 7.38 7.21 1gwbB1 PHE 62 HZ 0.01 0.03 -0.14 -0.04 7.32 7.19 1gwbB1 SER 63 H -0.81 0.25 0.12 -0.55 8.46 7.47 1gwbB1 SER 63 HA -0.17 0.22 1.10 -0.75 4.49 4.88 1gwbB1 SER 63 HB2 -0.15 0.10 0.04 -0.04 3.95 3.90 1gwbB1 SER 63 HB3 -0.28 0.00 0.23 -0.04 3.93 3.84 1gwbB1 LEU 64 H -0.07 0.59 0.24 -0.55 8.37 8.58 1gwbB1 LEU 64 HA 0.04 0.07 0.29 -0.75 4.35 4.00 1gwbB1 LEU 64 HB2 0.03 0.21 0.18 -0.04 1.64 2.01 1gwbB1 LEU 64 HB3 0.02 -0.02 -0.03 -0.04 1.64 1.57 1gwbB1 LEU 64 HG 0.08 0.09 -0.07 -0.04 1.64 1.70 1gwbB1 LEU 64 HD13 0.20 -0.00 -0.13 -0.04 0.93 0.96 1gwbB1 LEU 64 HD23 0.05 -0.01 -0.15 -0.04 0.89 0.74 1gwbB1 ALA 65 H -0.10 0.01 -0.44 -0.55 8.40 7.32 1gwbB1 ALA 65 HA -0.02 0.19 0.52 -0.75 4.34 4.27 1gwbB1 ALA 65 HB3 -0.05 0.00 0.04 -0.04 1.41 1.36 1gwbB1 THR 66 H -0.15 0.14 -0.09 -0.55 8.28 7.63 1gwbB1 THR 66 HA -0.03 0.03 0.30 -0.75 4.39 3.94 1gwbB1 THR 66 HB -0.02 0.01 0.12 -0.04 4.32 4.39 1gwbB1 THR 66 HG23 -0.15 -0.03 0.12 -0.04 1.22 1.12 1gwbB1 LEU 67 H 0.02 0.21 -0.86 -0.55 8.37 7.19 1gwbB1 LEU 67 HA 0.37 0.12 0.73 -0.75 4.35 4.81 1gwbB1 LEU 67 HB2 0.14 0.17 0.01 -0.04 1.64 1.92 1gwbB1 LEU 67 HB3 0.21 -0.01 0.07 -0.04 1.64 1.87 1gwbB1 LEU 67 HG 0.28 -0.03 -0.14 -0.04 1.64 1.71 1gwbB1 LEU 67 HD13 0.25 -0.01 -0.09 -0.04 0.93 1.04 1gwbB1 LEU 67 HD23 0.18 0.01 -0.08 -0.04 0.89 0.96 1gwbB1 MET 68 H 0.02 0.77 0.02 -0.55 8.47 8.74 1gwbB1 MET 68 HA 0.02 -0.07 0.35 -0.75 4.52 4.06 1gwbB1 PRO 69 HA -0.17 0.04 0.48 -0.51 4.44 4.28 1gwbB1 PRO 69 HB2 -0.56 -0.00 -0.01 -0.04 2.28 1.67 1gwbB1 PRO 69 HB3 -0.23 -0.02 0.08 -0.04 2.02 1.80 1gwbB1 PRO 69 HG2 -1.07 0.03 -0.03 -0.04 2.03 0.92 1gwbB1 PRO 69 HG3 -0.27 0.03 0.01 -0.04 2.03 1.76 1gwbB1 PRO 69 HD2 -0.04 0.06 -0.59 -0.04 3.68 3.08 1gwbB1 PRO 69 HD3 -0.10 0.04 -0.02 -0.04 3.65 3.53 1gwbB1 TYR 70 H -0.20 0.50 -0.25 -0.55 8.29 7.79 1gwbB1 TYR 70 HA 0.01 0.16 0.69 -0.75 4.56 4.66 1gwbB1 TYR 70 HB2 0.02 0.03 0.21 -0.04 3.06 3.28 1gwbB1 TYR 70 HB3 0.01 0.02 0.05 -0.04 2.98 3.02 1gwbB1 TYR 70 HD2 0.02 0.09 -0.04 -0.04 7.15 7.18 1gwbB1 TYR 70 HE2 0.02 0.20 -0.13 -0.04 6.85 6.90 1gwbB1 THR 71 H -0.00 0.40 0.29 -0.55 8.28 8.41 1gwbB1 THR 71 HA 0.02 0.04 0.37 -0.75 4.39 4.07 1gwbB1 THR 71 HB 0.01 -0.01 0.14 -0.04 4.32 4.41 1gwbB1 THR 71 HG23 0.01 -0.02 -0.06 -0.04 1.22 1.11 1gwbB1 ARG 72 H 0.06 0.20 -0.24 -0.55 8.46 7.93 1gwbB1 ARG 72 HA 0.02 0.19 0.85 -0.75 4.34 4.64 1gwbB1 ARG 72 HB2 0.04 0.13 -0.08 -0.04 1.90 1.95 1gwbB1 ARG 72 HB3 0.02 -0.07 0.13 -0.04 1.80 1.83 1gwbB1 ARG 72 HG2 0.02 0.03 -0.09 -0.04 1.67 1.58 1gwbB1 ARG 72 HG3 0.03 -0.07 -0.11 -0.04 1.67 1.48 1gwbB1 ARG 72 HD2 0.03 -0.01 0.01 -0.04 3.22 3.21 1gwbB1 ARG 72 HD3 0.02 -0.01 0.01 -0.04 3.22 3.20 1gwbB1 LEU 73 H 0.06 0.32 -0.30 -0.55 8.37 7.90 1gwbB1 LEU 73 HA 0.01 0.08 0.43 -0.75 4.35 4.12 1gwbB1 LEU 73 HB2 0.09 0.36 0.15 -0.04 1.64 2.20 1gwbB1 LEU 73 HB3 0.05 -0.12 -0.07 -0.04 1.64 1.46 1gwbB1 LEU 73 HG 0.04 0.00 -0.08 -0.04 1.64 1.56 1gwbB1 LEU 73 HD13 0.06 -0.03 -0.09 -0.04 0.93 0.84 1gwbB1 LEU 73 HD23 -0.02 -0.03 -0.16 -0.04 0.89 0.64 1gwbB1 THR 74 H -0.02 0.78 0.50 -0.55 8.28 8.98 1gwbB1 THR 74 HA -0.01 0.24 1.01 -0.75 4.39 4.87 1gwbB1 THR 74 HB -0.08 -0.01 0.14 -0.04 4.32 4.32 1gwbB1 THR 74 HG23 -0.06 -0.02 -0.05 -0.04 1.22 1.05 1gwbB1 GLN 75 H -0.03 0.39 0.43 -0.55 8.47 8.72 1gwbB1 GLN 75 HA 0.01 0.25 1.12 -0.75 4.36 4.98 1gwbB1 GLN 75 HB2 -0.02 -0.11 0.16 -0.04 2.15 2.14 1gwbB1 GLN 75 HB3 0.03 0.00 -0.00 -0.04 2.02 2.01 1gwbB1 GLN 75 HG2 0.00 0.08 -0.07 -0.04 2.40 2.37 1gwbB1 GLN 75 HG3 -0.03 -0.01 -0.17 -0.04 2.39 2.14 1gwbB1 GLN 75 HE21 0.05 -0.02 -0.07 -0.04 6.97 6.89 1gwbB1 GLN 75 HE22 -0.00 0.04 -0.08 -0.04 7.69 7.61 1gwbB1 LEU 76 H 0.02 0.68 0.34 -0.55 8.37 8.85 1gwbB1 LEU 76 HA -0.01 0.24 0.99 -0.75 4.35 4.81 1gwbB1 LEU 76 HB2 0.02 0.06 -0.10 -0.04 1.64 1.57 1gwbB1 LEU 76 HB3 0.01 -0.01 0.12 -0.04 1.64 1.72 1gwbB1 LEU 76 HG -0.07 -0.10 -0.35 -0.04 1.64 1.09 1gwbB1 LEU 76 HD13 -0.06 0.03 -0.04 -0.04 0.93 0.82 1gwbB1 LEU 76 HD23 0.06 0.00 -0.14 -0.04 0.89 0.77 1gwbB1 ASN 77 H 0.01 0.59 0.27 -0.55 8.53 8.86 1gwbB1 ASN 77 HA 0.01 0.13 1.13 -0.75 4.76 5.27 1gwbB1 ASN 77 HB2 0.17 -0.03 0.30 -0.04 2.88 3.28 1gwbB1 ASN 77 HB3 0.01 -0.06 0.12 -0.04 2.79 2.82 1gwbB1 ASN 77 HD21 0.05 0.04 -0.09 -0.04 7.03 6.98 1gwbB1 ASN 77 HD22 0.02 -0.02 0.04 -0.04 7.74 7.73 1gwbB1 LEU 78 H -0.04 0.58 0.12 -0.55 8.37 8.48 1gwbB1 LEU 78 HA -0.15 0.16 0.55 -0.75 4.35 4.16 1gwbB1 LEU 78 HB2 -0.08 0.05 0.01 -0.04 1.64 1.57 1gwbB1 LEU 78 HB3 -0.15 -0.03 0.06 -0.04 1.64 1.47 1gwbB1 LEU 78 HG -0.22 -0.08 -0.36 -0.04 1.64 0.94 1gwbB1 LEU 78 HD13 -0.19 -0.01 -0.17 -0.04 0.93 0.52 1gwbB1 LEU 78 HD23 -0.73 0.03 -0.16 -0.04 0.89 -0.01 1gwbB1 ASP 79 H -0.03 -0.09 -0.48 -0.55 8.40 7.25 1gwbB1 ASP 79 HA 0.03 0.28 0.30 -0.75 4.63 4.48 1gwbB1 ASP 79 HB2 -0.02 -0.10 0.05 -0.04 2.71 2.61 1gwbB1 ASP 79 HB3 -0.03 -0.10 0.04 -0.04 2.70 2.56 1gwbB1 ARG 80 H 0.08 0.56 0.28 -0.55 8.46 8.83 1gwbB1 ARG 80 HA 0.03 0.48 0.64 -0.75 4.34 4.74 1gwbB1 ARG 80 HB2 -0.05 -0.13 0.07 -0.04 1.90 1.75 1gwbB1 ARG 80 HB3 -0.06 -0.01 0.27 -0.04 1.80 1.96 1gwbB1 ARG 80 HG2 -0.15 0.06 0.12 -0.04 1.67 1.66 1gwbB1 ARG 80 HG3 0.00 -0.00 0.03 -0.04 1.67 1.65 1gwbB1 ARG 80 HD2 -0.09 -0.07 -0.05 -0.04 3.22 2.97 1gwbB1 ARG 80 HD3 -0.16 0.02 0.02 -0.04 3.22 3.06 1gwbB1 CYS 81 H -0.03 0.17 0.05 -0.55 8.50 8.13 1gwbB1 CYS 81 HA -0.10 0.43 1.20 -0.75 4.58 5.36 1gwbB1 CYS 81 HB2 -0.08 0.04 -0.05 -0.04 2.97 2.83 1gwbB1 CYS 81 HB3 -0.12 -0.19 0.13 -0.04 2.97 2.75 1gwbB1 GLU 82 H -0.05 0.21 0.05 -0.55 8.60 8.27 1gwbB1 GLU 82 HA -0.01 0.07 0.34 -0.75 4.29 3.94 1gwbB1 GLU 82 HB2 -0.42 0.03 0.11 -0.04 2.09 1.76 1gwbB1 GLU 82 HB3 -0.02 0.03 0.21 -0.04 1.99 2.17 1gwbB1 GLU 82 HG2 -0.13 0.02 -0.24 -0.04 2.34 1.95 1gwbB1 GLU 82 HG3 -0.12 0.01 -0.06 -0.04 2.34 2.13 1gwbB1 LEU 83 H -0.02 0.00 -0.29 -0.55 8.37 7.52 1gwbB1 LEU 83 HA 0.04 0.12 0.39 -0.75 4.35 4.16 1gwbB1 LEU 83 HB2 0.02 -0.02 0.01 -0.04 1.64 1.60 1gwbB1 LEU 83 HB3 0.04 -0.01 -0.25 -0.04 1.64 1.39 1gwbB1 LEU 83 HG -0.03 0.01 -0.14 -0.04 1.64 1.44 1gwbB1 LEU 83 HD13 0.02 0.00 -0.15 -0.04 0.93 0.76 1gwbB1 LEU 83 HD23 0.06 0.00 -0.46 -0.04 0.89 0.45 1gwbB1 THR 84 H 0.09 0.84 0.47 -0.55 8.28 9.13 1gwbB1 THR 84 HA 0.05 0.32 0.82 -0.75 4.39 4.82 1gwbB1 THR 84 HB 0.05 -0.04 0.15 -0.04 4.32 4.45 1gwbB1 THR 84 HG23 0.10 0.04 -0.01 -0.04 1.22 1.31 1gwbB1 LYS 85 H 0.08 0.32 0.30 -0.55 8.42 8.57 1gwbB1 LYS 85 HA 0.04 0.09 0.68 -0.75 4.32 4.38 1gwbB1 LYS 85 HB2 0.05 0.00 -0.18 -0.04 1.87 1.70 1gwbB1 LYS 85 HB3 0.05 -0.04 -0.02 -0.04 1.79 1.73 1gwbB1 LYS 85 HG2 0.03 0.09 0.11 -0.04 1.46 1.64 1gwbB1 LYS 85 HG3 0.02 -0.02 -0.02 -0.04 1.46 1.41 1gwbB1 LYS 85 HD2 0.03 0.01 -0.16 -0.04 1.69 1.53 1gwbB1 LYS 85 HD3 0.03 -0.19 0.19 -0.04 1.68 1.67 1gwbB1 LYS 85 HE2 0.02 0.01 0.05 -0.04 2.99 3.03 1gwbB1 LYS 85 HE3 0.02 -0.01 0.05 -0.04 2.99 3.01 1gwbB1 LEU 86 H 0.05 0.24 0.13 -0.55 8.37 8.24 1gwbB1 LEU 86 HA 0.11 0.13 0.93 -0.75 4.35 4.77 1gwbB1 LEU 86 HB2 0.08 0.00 -0.04 -0.04 1.64 1.64 1gwbB1 LEU 86 HB3 0.06 -0.00 0.09 -0.04 1.64 1.74 1gwbB1 LEU 86 HG 0.09 -0.01 -0.35 -0.04 1.64 1.33 1gwbB1 LEU 86 HD13 0.25 0.04 -0.07 -0.04 0.93 1.10 1gwbB1 LEU 86 HD23 0.07 0.00 -0.14 -0.04 0.89 0.78 1gwbB1 GLN 87 H 0.04 0.66 0.31 -0.55 8.47 8.93 1gwbB1 GLN 87 HA 0.02 0.13 0.84 -0.75 4.36 4.59 1gwbB1 GLN 87 HB2 -0.03 -0.11 0.22 -0.04 2.15 2.19 1gwbB1 GLN 87 HB3 -0.01 0.05 0.00 -0.04 2.02 2.02 1gwbB1 GLN 87 HG2 0.01 0.04 -0.12 -0.04 2.40 2.29 1gwbB1 GLN 87 HG3 0.02 -0.02 -0.17 -0.04 2.39 2.18 1gwbB1 GLN 87 HE21 0.00 0.02 -0.07 -0.04 6.97 6.88 1gwbB1 GLN 87 HE22 0.02 0.02 -0.09 -0.04 7.69 7.60 1gwbB1 VAL 88 H 0.01 0.20 0.14 -0.55 8.24 8.05 1gwbB1 VAL 88 HA 0.02 0.02 0.53 -0.75 4.13 3.95 1gwbB1 VAL 88 HB 0.01 0.01 0.15 -0.04 2.12 2.24 1gwbB1 VAL 88 HG13 0.01 0.05 -0.13 -0.04 0.97 0.85 1gwbB1 VAL 88 HG23 0.02 0.03 -0.13 -0.04 0.95 0.83 1gwbB1 ASP 89 H 0.01 0.18 0.02 -0.55 8.40 8.06 1gwbB1 ASP 89 HA -0.00 0.13 0.67 -0.75 4.63 4.67 1gwbB1 ASP 89 HB2 -0.02 -0.09 0.03 -0.04 2.71 2.59 1gwbB1 ASP 89 HB3 -0.02 0.07 0.04 -0.04 2.70 2.75 1gwbB1 GLY 90 H 0.00 0.13 -0.02 -0.55 8.43 7.99 1gwbB1 GLY 90 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 1gwbB1 GLY 90 HA3 0.00 0.01 0.35 -0.51 4.01 3.85 1gwbB1 THR 91 H 0.01 0.69 0.61 -0.55 8.28 9.04 1gwbB1 THR 91 HA 0.01 0.09 0.64 -0.75 4.39 4.37 1gwbB1 THR 91 HB 0.01 0.00 0.24 -0.04 4.32 4.53 1gwbB1 THR 91 HG23 -0.00 0.06 0.14 -0.04 1.22 1.38 1gwbB1 LEU 92 H 0.03 0.12 0.13 -0.55 8.37 8.10 1gwbB1 LEU 92 HA 0.03 0.05 0.37 -0.75 4.35 4.05 1gwbB1 LEU 92 HB2 0.03 0.24 0.12 -0.04 1.64 1.99 1gwbB1 LEU 92 HB3 0.04 -0.09 0.11 -0.04 1.64 1.66 1gwbB1 LEU 92 HG 0.05 -0.05 -0.50 -0.04 1.64 1.10 1gwbB1 LEU 92 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.82 1gwbB1 LEU 92 HD23 0.08 0.00 -0.09 -0.04 0.89 0.84 1gwbB1 PRO 93 HA 0.01 0.14 0.45 -0.51 4.44 4.52 1gwbB1 PRO 93 HB2 0.00 -0.01 0.10 -0.04 2.28 2.33 1gwbB1 PRO 93 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 1gwbB1 PRO 93 HG2 0.01 0.06 -0.03 -0.04 2.03 2.02 1gwbB1 PRO 93 HG3 0.00 0.00 0.04 -0.04 2.03 2.04 1gwbB1 PRO 93 HD2 0.01 0.04 0.17 -0.04 3.68 3.87 1gwbB1 PRO 93 HD3 0.01 0.11 -0.07 -0.04 3.65 3.66 1gwbB1 VAL 94 H 0.01 -0.02 -0.56 -0.55 8.24 7.12 1gwbB1 VAL 94 HA 0.00 0.20 0.83 -0.75 4.13 4.41 1gwbB1 VAL 94 HB -0.00 -0.05 0.08 -0.04 2.12 2.10 1gwbB1 VAL 94 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.72 1gwbB1 VAL 94 HG23 0.01 0.07 -0.16 -0.04 0.95 0.83 1gwbB1 LEU 95 H 0.01 0.11 -0.13 -0.55 8.37 7.82 1gwbB1 LEU 95 HA 0.01 0.06 0.39 -0.75 4.35 4.06 1gwbB1 LEU 95 HB2 0.03 -0.00 0.10 -0.04 1.64 1.72 1gwbB1 LEU 95 HB3 0.02 -0.01 0.01 -0.04 1.64 1.63 1gwbB1 LEU 95 HG 0.04 -0.04 -0.13 -0.04 1.64 1.46 1gwbB1 LEU 95 HD13 0.02 -0.03 -0.34 -0.04 0.93 0.54 1gwbB1 LEU 95 HD23 0.02 0.01 -0.40 -0.04 0.89 0.48 1gwbB1 GLY 96 H -0.00 0.67 0.46 -0.55 8.43 9.02 1gwbB1 GLY 96 HA2 0.00 0.24 0.73 -0.51 4.01 4.48 1gwbB1 GLY 96 HA3 -0.00 0.01 0.37 -0.51 4.01 3.87 1gwbB1 THR 97 H 0.01 0.47 0.39 -0.55 8.28 8.61 1gwbB1 THR 97 HA 0.02 0.34 1.12 -0.75 4.39 5.12 1gwbB1 THR 97 HB 0.04 -0.01 0.07 -0.04 4.32 4.38 1gwbB1 THR 97 HG23 0.03 0.00 -0.16 -0.04 1.22 1.05 1gwbB1 LEU 98 H 0.03 0.61 0.35 -0.55 8.37 8.82 1gwbB1 LEU 98 HA 0.02 0.25 0.99 -0.75 4.35 4.86 1gwbB1 LEU 98 HB2 0.02 0.07 -0.13 -0.04 1.64 1.56 1gwbB1 LEU 98 HB3 0.02 -0.03 0.12 -0.04 1.64 1.71 1gwbB1 LEU 98 HG 0.02 -0.08 -0.30 -0.04 1.64 1.24 1gwbB1 LEU 98 HD13 0.03 0.03 -0.08 -0.04 0.93 0.86 1gwbB1 LEU 98 HD23 0.03 0.00 -0.14 -0.04 0.89 0.75 1gwbB1 ASP 99 H 0.01 0.53 0.27 -0.55 8.40 8.67 1gwbB1 ASP 99 HA 0.03 0.16 1.09 -0.75 4.63 5.15 1gwbB1 ASP 99 HB2 0.03 0.06 0.01 -0.04 2.71 2.77 1gwbB1 ASP 99 HB3 0.01 -0.14 0.30 -0.04 2.70 2.83 1gwbB1 LEU 100 H 0.01 0.62 0.24 -0.55 8.37 8.70 1gwbB1 LEU 100 HA -0.00 0.14 0.63 -0.75 4.35 4.36 1gwbB1 LEU 100 HB2 0.01 0.04 -0.01 -0.04 1.64 1.64 1gwbB1 LEU 100 HB3 0.01 -0.02 0.04 -0.04 1.64 1.62 1gwbB1 LEU 100 HG 0.01 -0.06 -0.25 -0.04 1.64 1.30 1gwbB1 LEU 100 HD13 0.02 0.00 -0.10 -0.04 0.93 0.81 1gwbB1 LEU 100 HD23 0.01 0.00 -0.19 -0.04 0.89 0.67 1gwbB1 SER 101 H 0.01 0.01 -0.01 -0.55 8.46 7.93 1gwbB1 SER 101 HA -0.03 0.31 0.23 -0.75 4.49 4.25 1gwbB1 SER 101 HB2 -0.04 -0.14 -0.04 -0.04 3.95 3.70 1gwbB1 SER 101 HB3 0.03 -0.12 0.01 -0.04 3.93 3.81 1gwbB1 HIS 102 H -0.05 0.60 0.34 -0.55 8.41 8.76 1gwbB1 HIS 102 HA 0.11 0.24 0.58 -0.75 4.63 4.80 1gwbB1 HIS 102 HB2 0.02 -0.02 0.06 -0.04 3.26 3.28 1gwbB1 HIS 102 HB3 -0.01 -0.05 0.32 -0.04 3.20 3.42 1gwbB1 HIS 102 HD2 -0.12 0.08 0.09 -0.04 6.97 6.97 1gwbB1 HIS 102 HE1 -0.04 -0.03 -0.05 -0.04 7.75 7.59 1gwbB1 ASN 103 H 0.07 0.48 0.32 -0.55 8.53 8.85 1gwbB1 ASN 103 HA 0.04 -0.03 0.81 -0.75 4.76 4.82 1gwbB1 ASN 103 HB2 0.03 0.19 0.00 -0.04 2.88 3.06 1gwbB1 ASN 103 HB3 0.03 0.05 0.16 -0.04 2.79 2.99 1gwbB1 ASN 103 HD21 -0.01 0.49 0.06 -0.04 7.03 7.53 1gwbB1 ASN 103 HD22 0.02 0.52 -0.01 -0.04 7.74 8.23 1gwbB1 GLN 104 H 0.04 0.46 0.10 -0.55 8.47 8.53 1gwbB1 GLN 104 HA 0.04 0.17 0.76 -0.75 4.36 4.57 1gwbB1 GLN 104 HB2 0.05 0.06 0.13 -0.04 2.15 2.35 1gwbB1 GLN 104 HB3 0.04 -0.01 0.12 -0.04 2.02 2.13 1gwbB1 GLN 104 HG2 0.04 -0.19 -0.12 -0.04 2.40 2.09 1gwbB1 GLN 104 HG3 0.06 0.02 -0.08 -0.04 2.39 2.35 1gwbB1 GLN 104 HE21 0.04 0.01 -0.04 -0.04 6.97 6.93 1gwbB1 GLN 104 HE22 0.05 -0.01 -0.03 -0.04 7.69 7.66 1gwbB1 LEU 105 H 0.03 0.12 -0.29 -0.55 8.37 7.69 1gwbB1 LEU 105 HA 0.03 0.22 0.66 -0.75 4.35 4.50 1gwbB1 LEU 105 HB2 0.01 -0.03 0.04 -0.04 1.64 1.61 1gwbB1 LEU 105 HB3 0.01 0.10 -0.05 -0.04 1.64 1.67 1gwbB1 LEU 105 HG 0.03 -0.00 -0.18 -0.04 1.64 1.45 1gwbB1 LEU 105 HD13 0.02 0.01 -0.06 -0.04 0.93 0.85 1gwbB1 LEU 105 HD23 0.04 0.02 -0.37 -0.04 0.89 0.53 1gwbB1 GLN 106 H 0.02 0.25 0.26 -0.55 8.47 8.45 1gwbB1 GLN 106 HA 0.01 0.25 0.56 -0.75 4.36 4.42 1gwbB1 GLN 106 HB2 0.01 -0.02 0.12 -0.04 2.15 2.22 1gwbB1 GLN 106 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 1gwbB1 GLN 106 HG2 0.02 0.09 0.05 -0.04 2.40 2.52 1gwbB1 GLN 106 HG3 0.02 -0.01 0.10 -0.04 2.39 2.45 1gwbB1 GLN 106 HE21 0.01 -0.02 0.03 -0.04 6.97 6.95 1gwbB1 GLN 106 HE22 0.01 -0.02 0.04 -0.04 7.69 7.68 1gwbB1 SER 107 H 0.01 0.18 0.03 -0.55 8.46 8.13 1gwbB1 SER 107 HA -0.00 0.13 0.71 -0.75 4.49 4.58 1gwbB1 SER 107 HB2 -0.00 0.03 0.02 -0.04 3.95 3.96 1gwbB1 SER 107 HB3 0.00 0.07 -0.09 -0.04 3.93 3.87 1gwbB1 LEU 108 H -0.01 0.18 0.15 -0.55 8.37 8.14 1gwbB1 LEU 108 HA -0.00 0.13 0.61 -0.75 4.35 4.33 1gwbB1 LEU 108 HB2 -0.02 -0.02 0.09 -0.04 1.64 1.65 1gwbB1 LEU 108 HB3 -0.01 -0.05 0.19 -0.04 1.64 1.73 1gwbB1 LEU 108 HG -0.01 0.24 -0.27 -0.04 1.64 1.56 1gwbB1 LEU 108 HD13 -0.02 -0.01 -0.04 -0.04 0.93 0.82 1gwbB1 LEU 108 HD23 -0.02 -0.02 -0.08 -0.04 0.89 0.73 1gwbB1 PRO 109 HA 0.01 0.03 0.45 -0.51 4.44 4.42 1gwbB1 PRO 109 HB2 0.02 0.02 -0.12 -0.04 2.28 2.15 1gwbB1 PRO 109 HB3 0.02 0.07 0.08 -0.04 2.02 2.15 1gwbB1 PRO 109 HG2 0.01 0.00 0.01 -0.04 2.03 2.02 1gwbB1 PRO 109 HG3 0.02 0.01 0.01 -0.04 2.03 2.03 1gwbB1 PRO 109 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 1gwbB1 PRO 109 HD3 0.01 0.26 0.24 -0.04 3.65 4.12 1gwbB1 LEU 110 H 0.00 0.12 0.14 -0.55 8.37 8.09 1gwbB1 LEU 110 HA -0.00 0.20 0.71 -0.75 4.35 4.51 1gwbB1 LEU 110 HB2 0.00 -0.05 0.22 -0.04 1.64 1.77 1gwbB1 LEU 110 HB3 -0.00 0.08 0.10 -0.04 1.64 1.78 1gwbB1 LEU 110 HG -0.00 -0.04 0.10 -0.04 1.64 1.66 1gwbB1 LEU 110 HD13 -0.00 -0.00 0.01 -0.04 0.93 0.90 1gwbB1 LEU 110 HD23 -0.01 0.05 -0.08 -0.04 0.89 0.81 1gwbB1 LEU 111 H -0.00 0.29 0.13 -0.55 8.37 8.25 1gwbB1 LEU 111 HA 0.01 0.11 0.72 -0.75 4.35 4.43 1gwbB1 LEU 111 HB2 0.00 0.09 -0.05 -0.04 1.64 1.65 1gwbB1 LEU 111 HB3 0.01 0.01 -0.05 -0.04 1.64 1.57 1gwbB1 LEU 111 HG 0.01 0.13 -0.33 -0.04 1.64 1.41 1gwbB1 LEU 111 HD13 0.01 0.00 -0.11 -0.04 0.93 0.79 1gwbB1 LEU 111 HD23 0.03 -0.00 -0.24 -0.04 0.89 0.63 1gwbB1 GLY 112 H -0.00 0.20 -0.03 -0.55 8.43 8.05 1gwbB1 GLY 112 HA2 -0.00 0.08 -0.02 -0.51 4.01 3.56 1gwbB1 GLY 112 HA3 -0.01 0.37 0.35 -0.51 4.01 4.21 1gwbB1 GLN 113 H -0.00 0.04 -0.36 -0.55 8.47 7.60 1gwbB1 GLN 113 HA -0.00 0.18 0.63 -0.75 4.36 4.41 1gwbB1 GLN 113 HB2 -0.00 -0.05 0.02 -0.04 2.15 2.09 1gwbB1 GLN 113 HB3 -0.00 0.00 -0.02 -0.04 2.02 1.96 1gwbB1 GLN 113 HG2 -0.00 -0.04 -0.02 -0.04 2.40 2.30 1gwbB1 GLN 113 HG3 -0.00 0.02 0.03 -0.04 2.39 2.40 1gwbB1 GLN 113 HE21 -0.01 -0.03 -0.12 -0.04 6.97 6.77 1gwbB1 GLN 113 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.63 1gwbB1 THR 114 H 0.00 0.26 -0.11 -0.55 8.28 7.89 1gwbB1 THR 114 HA 0.01 0.29 0.94 -0.75 4.39 4.87 1gwbB1 THR 114 HB 0.01 -0.07 -0.03 -0.04 4.32 4.19 1gwbB1 THR 114 HG23 0.00 -0.03 -0.13 -0.04 1.22 1.03 1gwbB1 LEU 115 H 0.01 0.49 -0.14 -0.55 8.37 8.18 1gwbB1 LEU 115 HA 0.01 0.39 0.84 -0.75 4.35 4.84 1gwbB1 LEU 115 HB2 0.01 -0.06 -0.02 -0.04 1.64 1.52 1gwbB1 LEU 115 HB3 0.01 -0.01 0.05 -0.04 1.64 1.65 1gwbB1 LEU 115 HG 0.02 -0.11 -0.27 -0.04 1.64 1.25 1gwbB1 LEU 115 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.73 1gwbB1 LEU 115 HD23 0.03 0.11 -0.18 -0.04 0.89 0.81 1gwbB1 PRO 116 HA -0.00 0.14 0.41 -0.51 4.44 4.48 1gwbB1 PRO 116 HB2 -0.00 -0.02 0.00 -0.04 2.28 2.22 1gwbB1 PRO 116 HB3 -0.00 0.07 0.12 -0.04 2.02 2.17 1gwbB1 PRO 116 HG2 0.00 0.05 0.02 -0.04 2.03 2.06 1gwbB1 PRO 116 HG3 0.00 0.02 0.01 -0.04 2.03 2.01 1gwbB1 PRO 116 HD2 0.01 0.31 -0.34 -0.04 3.68 3.61 1gwbB1 PRO 116 HD3 0.00 0.15 -0.45 -0.04 3.65 3.31 1gwbB1 ALA 117 H 0.00 0.12 -0.43 -0.55 8.40 7.55 1gwbB1 ALA 117 HA -0.00 0.07 0.46 -0.75 4.34 4.11 1gwbB1 ALA 117 HB3 0.00 0.02 -0.17 -0.04 1.41 1.22 1gwbB1 LEU 118 H 0.00 0.36 -0.40 -0.55 8.37 7.79 1gwbB1 LEU 118 HA 0.00 0.03 0.37 -0.75 4.35 4.00 1gwbB1 LEU 118 HB2 0.00 0.25 0.06 -0.04 1.64 1.92 1gwbB1 LEU 118 HB3 -0.00 -0.09 -0.06 -0.04 1.64 1.44 1gwbB1 LEU 118 HG 0.01 -0.08 -0.14 -0.04 1.64 1.38 1gwbB1 LEU 118 HD13 -0.00 -0.05 -0.32 -0.04 0.93 0.51 1gwbB1 LEU 118 HD23 0.01 0.03 -0.34 -0.04 0.89 0.55 1gwbB1 THR 119 H 0.00 0.60 0.43 -0.55 8.28 8.76 1gwbB1 THR 119 HA -0.01 0.24 0.78 -0.75 4.39 4.65 1gwbB1 THR 119 HB 0.00 -0.13 0.13 -0.04 4.32 4.29 1gwbB1 THR 119 HG23 -0.00 0.15 -0.02 -0.04 1.22 1.30 1gwbB1 VAL 120 H 0.01 0.51 0.39 -0.55 8.24 8.60 1gwbB1 VAL 120 HA -0.03 0.25 0.95 -0.75 4.13 4.54 1gwbB1 VAL 120 HB 0.06 -0.02 0.15 -0.04 2.12 2.28 1gwbB1 VAL 120 HG13 0.04 0.05 -0.17 -0.04 0.97 0.85 1gwbB1 VAL 120 HG23 0.09 -0.04 -0.10 -0.04 0.95 0.86 1gwbB1 LEU 121 H -0.05 0.68 0.36 -0.55 8.37 8.82 1gwbB1 LEU 121 HA 0.02 0.18 0.98 -0.75 4.35 4.78 1gwbB1 LEU 121 HB2 -0.01 0.06 -0.05 -0.04 1.64 1.60 1gwbB1 LEU 121 HB3 -0.04 0.02 0.17 -0.04 1.64 1.75 1gwbB1 LEU 121 HG -0.01 -0.09 -0.24 -0.04 1.64 1.26 1gwbB1 LEU 121 HD13 0.00 0.01 -0.05 -0.04 0.93 0.85 1gwbB1 LEU 121 HD23 -0.02 0.01 -0.07 -0.04 0.89 0.76 1gwbB1 ASP 122 H 0.04 0.57 0.30 -0.55 8.40 8.76 1gwbB1 ASP 122 HA 0.12 0.15 1.13 -0.75 4.63 5.28 1gwbB1 ASP 122 HB2 0.20 0.07 -0.04 -0.04 2.71 2.90 1gwbB1 ASP 122 HB3 0.06 -0.07 0.32 -0.04 2.70 2.96 1gwbB1 VAL 123 H -0.01 0.63 0.19 -0.55 8.24 8.51 1gwbB1 VAL 123 HA -0.02 0.10 0.72 -0.75 4.13 4.18 1gwbB1 VAL 123 HB -0.04 0.04 0.02 -0.04 2.12 2.11 1gwbB1 VAL 123 HG13 -0.01 -0.00 -0.01 -0.04 0.97 0.90 1gwbB1 VAL 123 HG23 -0.01 -0.00 -0.20 -0.04 0.95 0.70 1gwbB1 SER 124 H -0.09 -0.03 -0.15 -0.55 8.46 7.65 1gwbB1 SER 124 HA -0.26 0.12 0.22 -0.75 4.49 3.81 1gwbB1 SER 124 HB2 -0.89 0.34 0.05 -0.04 3.95 3.40 1gwbB1 SER 124 HB3 -0.30 -0.35 -0.14 -0.04 3.93 3.10 1gwbB1 PHE 125 H -0.51 0.67 0.16 -0.55 8.34 8.11 1gwbB1 PHE 125 HA -0.08 0.35 0.52 -0.75 4.62 4.66 1gwbB1 PHE 125 HB2 -0.52 -0.16 0.20 -0.04 3.15 2.63 1gwbB1 PHE 125 HB3 -0.08 0.03 0.26 -0.04 3.06 3.22 1gwbB1 PHE 125 HD2 -0.46 0.05 0.01 -0.04 7.28 6.84 1gwbB1 PHE 125 HE2 -0.09 -0.01 -0.04 -0.04 7.38 7.20 1gwbB1 PHE 125 HZ -0.10 -0.03 -0.08 -0.04 7.32 7.07 1gwbB1 ASN 126 H -0.01 0.15 0.05 -0.55 8.53 8.17 1gwbB1 ASN 126 HA 0.04 0.58 0.81 -0.75 4.76 5.45 1gwbB1 ASN 126 HB2 -0.02 0.07 -0.02 -0.04 2.88 2.86 1gwbB1 ASN 126 HB3 0.01 -0.09 0.21 -0.04 2.79 2.88 1gwbB1 ASN 126 HD21 -0.00 0.03 -0.42 -0.04 7.03 6.60 1gwbB1 ASN 126 HD22 -0.04 0.23 -0.86 -0.04 7.74 7.03 1gwbB1 ARG 127 H 0.01 0.55 0.13 -0.55 8.46 8.60 1gwbB1 ARG 127 HA 0.01 0.23 0.99 -0.75 4.34 4.82 1gwbB1 ARG 127 HB2 0.02 0.03 -0.25 -0.04 1.90 1.66 1gwbB1 ARG 127 HB3 0.01 -0.05 0.16 -0.04 1.80 1.88 1gwbB1 ARG 127 HG2 0.02 -0.04 -0.04 -0.04 1.67 1.57 1gwbB1 ARG 127 HG3 0.02 0.12 -0.10 -0.04 1.67 1.67 1gwbB1 ARG 127 HD2 0.03 -0.01 -0.24 -0.04 3.22 2.96 1gwbB1 ARG 127 HD3 0.03 0.02 -0.21 -0.04 3.22 3.02 1gwbB1 LEU 128 H -0.02 0.04 -0.12 -0.55 8.37 7.73 1gwbB1 LEU 128 HA -0.01 0.20 0.48 -0.75 4.35 4.26 1gwbB1 LEU 128 HB2 -0.04 -0.07 0.03 -0.04 1.64 1.52 1gwbB1 LEU 128 HB3 -0.03 0.02 0.00 -0.04 1.64 1.60 1gwbB1 LEU 128 HG -0.02 -0.01 -0.06 -0.04 1.64 1.51 1gwbB1 LEU 128 HD13 -0.04 0.00 -0.08 -0.04 0.93 0.78 1gwbB1 LEU 128 HD23 -0.01 0.03 -0.47 -0.04 0.89 0.41 1gwbB1 THR 129 H -0.01 0.16 0.29 -0.55 8.28 8.16 1gwbB1 THR 129 HA -0.02 0.23 0.68 -0.75 4.39 4.52 1gwbB1 THR 129 HB -0.01 0.01 0.13 -0.04 4.32 4.41 1gwbB1 THR 129 HG23 -0.01 0.06 -0.07 -0.04 1.22 1.16 1gwbB1 SER 130 H -0.02 0.12 0.23 -0.55 8.46 8.24 1gwbB1 SER 130 HA -0.02 0.07 0.52 -0.75 4.49 4.30 1gwbB1 SER 130 HB2 -0.02 0.08 0.18 -0.04 3.95 4.15 1gwbB1 SER 130 HB3 -0.01 -0.03 -0.32 -0.04 3.93 3.52 1gwbB1 LEU 131 H -0.02 0.29 0.19 -0.55 8.37 8.28 1gwbB1 LEU 131 HA -0.02 0.18 1.00 -0.75 4.35 4.76 1gwbB1 LEU 131 HB2 -0.03 -0.01 0.14 -0.04 1.64 1.70 1gwbB1 LEU 131 HB3 -0.02 0.08 0.04 -0.04 1.64 1.69 1gwbB1 LEU 131 HG -0.03 -0.10 -0.31 -0.04 1.64 1.15 1gwbB1 LEU 131 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.80 1gwbB1 LEU 131 HD23 -0.03 0.04 0.02 -0.04 0.89 0.88 1gwbB1 PRO 132 HA -0.01 0.06 0.50 -0.51 4.44 4.47 1gwbB1 PRO 132 HB2 -0.01 -0.05 -0.04 -0.04 2.28 2.14 1gwbB1 PRO 132 HB3 -0.01 0.07 0.10 -0.04 2.02 2.14 1gwbB1 PRO 132 HG2 -0.01 -0.04 0.07 -0.04 2.03 2.00 1gwbB1 PRO 132 HG3 -0.01 0.14 0.07 -0.04 2.03 2.19 1gwbB1 PRO 132 HD2 -0.02 0.10 0.29 -0.04 3.68 4.01 1gwbB1 PRO 132 HD3 -0.01 0.14 0.15 -0.04 3.65 3.89 1gwbB1 LEU 133 H -0.01 0.13 0.18 -0.55 8.37 8.12 1gwbB1 LEU 133 HA -0.02 0.09 0.36 -0.75 4.35 4.03 1gwbB1 LEU 133 HB2 -0.01 -0.02 0.06 -0.04 1.64 1.63 1gwbB1 LEU 133 HB3 -0.01 0.08 0.06 -0.04 1.64 1.72 1gwbB1 LEU 133 HG -0.01 0.04 0.05 -0.04 1.64 1.68 1gwbB1 LEU 133 HD13 -0.01 0.01 0.08 -0.04 0.93 0.96 1gwbB1 LEU 133 HD23 -0.01 -0.03 0.12 -0.04 0.89 0.93 1gwbB1 GLY 134 H -0.01 0.03 -0.30 -0.55 8.43 7.61 1gwbB1 GLY 134 HA2 -0.01 0.28 0.80 -0.51 4.01 4.56 1gwbB1 GLY 134 HA3 -0.01 0.00 0.30 -0.51 4.01 3.79 1gwbB1 ALA 135 H -0.02 0.55 -0.36 -0.55 8.40 8.03 1gwbB1 ALA 135 HA -0.01 0.02 0.34 -0.75 4.34 3.93 1gwbB1 ALA 135 HB3 -0.02 0.00 0.06 -0.04 1.41 1.42 1gwbB1 LEU 136 H -0.02 0.19 -0.06 -0.55 8.37 7.93 1gwbB1 LEU 136 HA -0.02 0.07 0.40 -0.75 4.35 4.05 1gwbB1 LEU 136 HB2 -0.03 0.17 -0.00 -0.04 1.64 1.74 1gwbB1 LEU 136 HB3 -0.03 0.04 0.04 -0.04 1.64 1.66 1gwbB1 LEU 136 HG -0.03 -0.08 -0.02 -0.04 1.64 1.46 1gwbB1 LEU 136 HD13 -0.04 0.02 -0.12 -0.04 0.93 0.75 1gwbB1 LEU 136 HD23 -0.03 0.00 -0.12 -0.04 0.89 0.70 1gwbB1 ARG 137 H -0.01 0.21 -0.95 -0.55 8.46 7.15 1gwbB1 ARG 137 HA -0.01 0.00 0.34 -0.75 4.34 3.92 1gwbB1 ARG 137 HB2 -0.01 -0.06 0.07 -0.04 1.90 1.85 1gwbB1 ARG 137 HB3 -0.01 0.11 0.09 -0.04 1.80 1.95 1gwbB1 ARG 137 HG2 -0.01 -0.03 -0.04 -0.04 1.67 1.55 1gwbB1 ARG 137 HG3 -0.01 0.01 -0.08 -0.04 1.67 1.55 1gwbB1 ARG 137 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 1gwbB1 ARG 137 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 1gwbB1 GLY 138 H -0.01 0.12 0.14 -0.55 8.43 8.14 1gwbB1 GLY 138 HA2 -0.01 0.00 0.34 -0.51 4.01 3.83 1gwbB1 GLY 138 HA3 -0.01 0.03 0.55 -0.51 4.01 4.07 1gwbB1 LEU 139 H -0.01 0.46 -0.27 -0.55 8.37 8.01 1gwbB1 LEU 139 HA -0.01 0.31 1.14 -0.75 4.35 5.04 1gwbB1 LEU 139 HB2 -0.01 0.11 0.05 -0.04 1.64 1.74 1gwbB1 LEU 139 HB3 -0.01 0.02 -0.23 -0.04 1.64 1.39 1gwbB1 LEU 139 HG -0.02 -0.04 -0.02 -0.04 1.64 1.52 1gwbB1 LEU 139 HD13 -0.01 -0.03 -0.16 -0.04 0.93 0.69 1gwbB1 LEU 139 HD23 -0.02 0.00 -0.01 -0.04 0.89 0.83 1gwbB1 GLY 140 H -0.01 0.21 -0.03 -0.55 8.43 8.06 1gwbB1 GLY 140 HA2 -0.02 0.20 0.68 -0.51 4.01 4.36 1gwbB1 GLY 140 HA3 -0.01 0.02 0.44 -0.51 4.01 3.94 1gwbB1 GLU 141 H -0.01 0.14 -0.49 -0.55 8.60 7.69 1gwbB1 GLU 141 HA -0.01 0.08 0.70 -0.75 4.29 4.31 1gwbB1 GLU 141 HB2 -0.01 0.04 0.02 -0.04 2.09 2.11 1gwbB1 GLU 141 HB3 -0.01 0.31 -0.24 -0.04 1.99 2.01 1gwbB1 GLU 141 HG2 -0.00 0.02 -0.01 -0.04 2.34 2.31 1gwbB1 GLU 141 HG3 -0.00 -0.06 0.04 -0.04 2.34 2.27 1gwbB1 LEU 142 H -0.02 0.09 -0.13 -0.55 8.37 7.76 1gwbB1 LEU 142 HA -0.02 -0.05 0.38 -0.75 4.35 3.90 1gwbB1 LEU 142 HB2 -0.03 0.33 0.15 -0.04 1.64 2.06 1gwbB1 LEU 142 HB3 -0.04 -0.07 -0.01 -0.04 1.64 1.48 1gwbB1 LEU 142 HG -0.04 -0.03 -0.07 -0.04 1.64 1.46 1gwbB1 LEU 142 HD13 -0.07 -0.04 -0.29 -0.04 0.93 0.49 1gwbB1 LEU 142 HD23 -0.03 0.00 -0.30 -0.04 0.89 0.52 1gwbB1 GLN 143 H -0.03 0.69 0.48 -0.55 8.47 9.06 1gwbB1 GLN 143 HA -0.03 0.29 0.95 -0.75 4.36 4.81 1gwbB1 GLN 143 HB2 -0.01 -0.03 0.15 -0.04 2.15 2.22 1gwbB1 GLN 143 HB3 -0.00 -0.10 0.17 -0.04 2.02 2.04 1gwbB1 GLN 143 HG2 -0.01 0.17 -0.07 -0.04 2.40 2.45 1gwbB1 GLN 143 HG3 -0.01 0.24 0.02 -0.04 2.39 2.60 1gwbB1 GLN 143 HE21 0.01 -0.09 0.02 -0.04 6.97 6.87 1gwbB1 GLN 143 HE22 0.01 0.08 0.02 -0.04 7.69 7.75 1gwbB1 GLU 144 H -0.07 0.47 0.45 -0.55 8.60 8.91 1gwbB1 GLU 144 HA -0.22 0.21 1.14 -0.75 4.29 4.67 1gwbB1 GLU 144 HB2 -0.05 -0.04 0.24 -0.04 2.09 2.20 1gwbB1 GLU 144 HB3 -0.39 -0.04 0.02 -0.04 1.99 1.53 1gwbB1 GLU 144 HG2 -0.00 -0.00 0.03 -0.04 2.34 2.32 1gwbB1 GLU 144 HG3 -0.01 0.01 -0.33 -0.04 2.34 1.98 1gwbB1 LEU 145 H -0.40 0.63 0.24 -0.55 8.37 8.29 1gwbB1 LEU 145 HA -0.22 0.23 1.06 -0.75 4.35 4.67 1gwbB1 LEU 145 HB2 -0.13 0.06 -0.08 -0.04 1.64 1.45 1gwbB1 LEU 145 HB3 -0.16 0.01 0.20 -0.04 1.64 1.66 1gwbB1 LEU 145 HG -0.11 -0.09 -0.25 -0.04 1.64 1.15 1gwbB1 LEU 145 HD13 -0.07 0.02 -0.05 -0.04 0.93 0.78 1gwbB1 LEU 145 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.70 1gwbB1 TYR 146 H -0.12 0.66 0.35 -0.55 8.29 8.63 1gwbB1 TYR 146 HA -0.11 0.12 1.14 -0.75 4.56 4.95 1gwbB1 TYR 146 HB2 -0.09 -0.09 0.31 -0.04 3.06 3.15 1gwbB1 TYR 146 HB3 -0.14 -0.03 0.10 -0.04 2.98 2.86 1gwbB1 TYR 146 HD2 -0.07 -0.01 -0.07 -0.04 7.15 6.96 1gwbB1 TYR 146 HE2 -0.03 0.03 -0.12 -0.04 6.85 6.69 1gwbB1 LEU 147 H -0.07 0.67 0.30 -0.55 8.37 8.72 1gwbB1 LEU 147 HA -0.11 0.11 0.68 -0.75 4.35 4.27 1gwbB1 LEU 147 HB2 -0.09 0.13 0.06 -0.04 1.64 1.70 1gwbB1 LEU 147 HB3 -0.09 -0.04 0.11 -0.04 1.64 1.58 1gwbB1 LEU 147 HG -0.07 -0.07 -0.45 -0.04 1.64 1.00 1gwbB1 LEU 147 HD13 -0.06 0.00 -0.11 -0.04 0.93 0.72 1gwbB1 LEU 147 HD23 -0.06 0.00 -0.10 -0.04 0.89 0.69 1gwbB1 LYS 148 H -0.22 -0.05 -0.00 -0.55 8.42 7.59 1gwbB1 LYS 148 HA -0.27 0.35 0.37 -0.75 4.32 4.01 1gwbB1 LYS 148 HB2 -0.32 -0.12 0.03 -0.04 1.87 1.42 1gwbB1 LYS 148 HB3 -0.47 -0.11 0.06 -0.04 1.79 1.23 1gwbB1 LYS 148 HG2 -0.81 0.00 -0.36 -0.04 1.46 0.25 1gwbB1 LYS 148 HG3 -0.34 0.16 -0.14 -0.04 1.46 1.09 1gwbB1 LYS 148 HD2 -0.52 -0.07 -0.06 -0.04 1.69 1.00 1gwbB1 LYS 148 HD3 -0.37 -0.04 -0.07 -0.04 1.68 1.16 1gwbB1 LYS 148 HE2 0.11 0.01 -0.08 -0.04 2.99 2.99 1gwbB1 LYS 148 HE3 -0.25 0.07 -0.11 -0.04 2.99 2.66 1gwbB1 GLY 149 H -0.25 0.61 0.30 -0.55 8.43 8.55 1gwbB1 GLY 149 HA2 -0.05 0.25 0.57 -0.51 4.01 4.27 1gwbB1 GLY 149 HA3 -0.32 -0.10 0.59 -0.51 4.01 3.67 1gwbB1 ASN 150 H -0.13 0.12 -0.01 -0.55 8.53 7.97 1gwbB1 ASN 150 HA -0.04 0.25 0.87 -0.75 4.76 5.09 1gwbB1 ASN 150 HB2 -0.10 0.13 0.05 -0.04 2.88 2.92 1gwbB1 ASN 150 HB3 -0.05 -0.08 0.19 -0.04 2.79 2.81 1gwbB1 ASN 150 HD21 -0.11 0.36 -0.07 -0.04 7.03 7.17 1gwbB1 ASN 150 HD22 -0.13 0.23 -0.18 -0.04 7.74 7.62 1gwbB1 GLU 151 H -0.03 0.61 0.18 -0.55 8.60 8.81 1gwbB1 GLU 151 HA -0.03 0.19 0.96 -0.75 4.29 4.65 1gwbB1 GLU 151 HB2 -0.02 0.09 0.10 -0.04 2.09 2.22 1gwbB1 GLU 151 HB3 -0.02 -0.05 0.18 -0.04 1.99 2.07 1gwbB1 GLU 151 HG2 -0.01 0.04 -0.10 -0.04 2.34 2.23 1gwbB1 GLU 151 HG3 -0.01 -0.02 -0.45 -0.04 2.34 1.82 1gwbB1 LEU 152 H -0.05 0.07 -0.13 -0.55 8.37 7.71 1gwbB1 LEU 152 HA -0.04 0.13 0.18 -0.75 4.35 3.87 1gwbB1 LEU 152 HB2 -0.06 0.01 0.00 -0.04 1.64 1.55 1gwbB1 LEU 152 HB3 -0.05 0.01 -0.18 -0.04 1.64 1.39 1gwbB1 LEU 152 HG -0.04 -0.01 -0.17 -0.04 1.64 1.37 1gwbB1 LEU 152 HD13 -0.04 0.01 -0.37 -0.04 0.93 0.49 1gwbB1 LEU 152 HD23 -0.05 0.02 -0.11 -0.04 0.89 0.71 1gwbB1 LYS 153 H -0.03 0.15 0.25 -0.55 8.42 8.23 1gwbB1 LYS 153 HA -0.05 0.21 0.57 -0.75 4.32 4.30 1gwbB1 LYS 153 HB2 -0.03 0.10 0.01 -0.04 1.87 1.92 1gwbB1 LYS 153 HB3 -0.02 -0.01 0.13 -0.04 1.79 1.84 1gwbB1 LYS 153 HG2 -0.03 -0.11 -0.09 -0.04 1.46 1.20 1gwbB1 LYS 153 HG3 -0.03 0.20 0.13 -0.04 1.46 1.72 1gwbB1 LYS 153 HD2 -0.02 0.04 0.03 -0.04 1.69 1.70 1gwbB1 LYS 153 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.60 1gwbB1 LYS 153 HE2 -0.00 0.04 0.03 -0.04 2.99 3.02 1gwbB1 LYS 153 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.95 1gwbB1 THR 154 H -0.04 0.13 0.23 -0.55 8.28 8.06 1gwbB1 THR 154 HA -0.05 0.18 0.84 -0.75 4.39 4.60 1gwbB1 THR 154 HB -0.03 -0.04 -0.08 -0.04 4.32 4.13 1gwbB1 THR 154 HG23 -0.02 0.01 -0.23 -0.04 1.22 0.94 1gwbB1 LEU 155 H -0.04 0.24 0.19 -0.55 8.37 8.21 1gwbB1 LEU 155 HA -0.03 0.21 1.01 -0.75 4.35 4.79 1gwbB1 LEU 155 HB2 -0.03 -0.04 0.09 -0.04 1.64 1.62 1gwbB1 LEU 155 HB3 -0.03 0.07 0.04 -0.04 1.64 1.69 1gwbB1 LEU 155 HG -0.04 -0.04 -0.17 -0.04 1.64 1.35 1gwbB1 LEU 155 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 1gwbB1 LEU 155 HD23 -0.04 0.03 -0.11 -0.04 0.89 0.73 1gwbB1 PRO 156 HA -0.02 0.13 0.63 -0.51 4.44 4.68 1gwbB1 PRO 156 HB2 -0.02 0.12 0.02 -0.04 2.28 2.35 1gwbB1 PRO 156 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.04 1gwbB1 PRO 156 HG2 -0.02 -0.04 0.09 -0.04 2.03 2.02 1gwbB1 PRO 156 HG3 -0.02 0.19 -0.19 -0.04 2.03 1.96 1gwbB1 PRO 156 HD2 -0.03 0.03 0.25 -0.04 3.68 3.89 1gwbB1 PRO 156 HD3 -0.02 0.19 0.17 -0.04 3.65 3.94 1gwbB1 PRO 157 HA -0.02 -0.07 0.46 -0.51 4.44 4.30 1gwbB1 PRO 157 HB2 -0.02 0.07 0.09 -0.04 2.28 2.38 1gwbB1 PRO 157 HB3 -0.02 -0.05 0.09 -0.04 2.02 2.01 1gwbB1 PRO 157 HG2 -0.02 0.05 0.12 -0.04 2.03 2.15 1gwbB1 PRO 157 HG3 -0.02 -0.02 0.14 -0.04 2.03 2.09 1gwbB1 PRO 157 HD2 -0.02 0.10 0.24 -0.04 3.68 3.96 1gwbB1 PRO 157 HD3 -0.02 0.23 0.32 -0.04 3.65 4.14 1gwbB1 GLY 158 H -0.03 0.08 0.12 -0.55 8.43 8.06 1gwbB1 GLY 158 HA2 -0.03 0.05 0.28 -0.51 4.01 3.80 1gwbB1 GLY 158 HA3 -0.02 0.17 0.58 -0.51 4.01 4.23 1gwbB1 LEU 159 H -0.02 0.26 -0.11 -0.55 8.37 7.95 1gwbB1 LEU 159 HA -0.02 0.14 0.36 -0.75 4.35 4.07 1gwbB1 LEU 159 HB2 -0.02 0.39 0.18 -0.04 1.64 2.15 1gwbB1 LEU 159 HB3 -0.03 -0.14 0.14 -0.04 1.64 1.57 1gwbB1 LEU 159 HG -0.03 -0.00 0.04 -0.04 1.64 1.60 1gwbB1 LEU 159 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 1gwbB1 LEU 159 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.76 1gwbB1 LEU 160 H -0.03 0.10 -0.07 -0.55 8.37 7.82 1gwbB1 LEU 160 HA -0.04 0.08 0.44 -0.75 4.35 4.08 1gwbB1 LEU 160 HB2 -0.04 0.13 0.07 -0.04 1.64 1.76 1gwbB1 LEU 160 HB3 -0.04 0.10 0.03 -0.04 1.64 1.69 1gwbB1 LEU 160 HG -0.04 0.05 -0.03 -0.04 1.64 1.58 1gwbB1 LEU 160 HD13 -0.04 -0.03 -0.12 -0.04 0.93 0.70 1gwbB1 LEU 160 HD23 -0.03 -0.00 -0.05 -0.04 0.89 0.76 1gwbB1 THR 161 H -0.03 0.25 -0.87 -0.55 8.28 7.08 1gwbB1 THR 161 HA -0.03 0.07 0.24 -0.75 4.39 3.91 1gwbB1 THR 161 HB -0.02 0.37 0.13 -0.04 4.32 4.76 1gwbB1 THR 161 HG23 -0.02 -0.02 -0.18 -0.04 1.22 0.95 1gwbB1 PRO 162 HA -0.02 0.03 0.37 -0.51 4.44 4.31 1gwbB1 PRO 162 HB2 -0.02 0.15 -0.30 -0.04 2.28 2.07 1gwbB1 PRO 162 HB3 -0.02 -0.16 -0.02 -0.04 2.02 1.78 1gwbB1 PRO 162 HG2 -0.02 -0.08 -0.24 -0.04 2.03 1.66 1gwbB1 PRO 162 HG3 -0.02 -0.03 -0.06 -0.04 2.03 1.88 1gwbB1 PRO 162 HD2 -0.03 0.33 -0.07 -0.04 3.68 3.88 1gwbB1 PRO 162 HD3 -0.02 0.17 0.04 -0.04 3.65 3.80 1gwbB1 THR 163 H -0.03 0.41 -0.65 -0.55 8.28 7.46 1gwbB1 THR 163 HA -0.03 0.18 0.94 -0.75 4.39 4.73 1gwbB1 THR 163 HB -0.04 0.03 0.06 -0.04 4.32 4.33 1gwbB1 THR 163 HG23 -0.03 0.04 -0.12 -0.04 1.22 1.07 1gwbB1 PRO 164 HA -0.04 0.07 0.32 -0.51 4.44 4.28 1gwbB1 PRO 164 HB2 -0.03 -0.02 0.06 -0.04 2.28 2.25 1gwbB1 PRO 164 HB3 -0.03 0.01 0.09 -0.04 2.02 2.06 1gwbB1 PRO 164 HG2 -0.02 0.06 0.04 -0.04 2.03 2.07 1gwbB1 PRO 164 HG3 -0.02 -0.03 0.05 -0.04 2.03 2.00 1gwbB1 PRO 164 HD2 -0.02 0.19 0.19 -0.04 3.68 3.99 1gwbB1 PRO 164 HD3 -0.02 0.18 -0.26 -0.04 3.65 3.50 1gwbB1 LYS 165 H -0.03 0.19 -0.42 -0.55 8.42 7.61 1gwbB1 LYS 165 HA -0.03 0.18 1.10 -0.75 4.32 4.82 1gwbB1 LYS 165 HB2 -0.01 -0.00 0.13 -0.04 1.87 1.95 1gwbB1 LYS 165 HB3 -0.01 -0.06 0.05 -0.04 1.79 1.72 1gwbB1 LYS 165 HG2 -0.02 -0.09 -0.04 -0.04 1.46 1.27 1gwbB1 LYS 165 HG3 -0.01 0.12 -0.15 -0.04 1.46 1.38 1gwbB1 LYS 165 HD2 -0.01 -0.06 0.00 -0.04 1.69 1.58 1gwbB1 LYS 165 HD3 -0.01 -0.07 -0.02 -0.04 1.68 1.53 1gwbB1 LYS 165 HE2 -0.01 0.36 0.15 -0.04 2.99 3.45 1gwbB1 LYS 165 HE3 -0.01 -0.01 0.06 -0.04 2.99 2.99 1gwbB1 LEU 166 H -0.03 0.25 -0.24 -0.55 8.37 7.80 1gwbB1 LEU 166 HA -0.03 0.03 0.49 -0.75 4.35 4.09 1gwbB1 LEU 166 HB2 -0.04 0.14 0.06 -0.04 1.64 1.76 1gwbB1 LEU 166 HB3 -0.03 -0.09 -0.24 -0.04 1.64 1.25 1gwbB1 LEU 166 HG -0.05 0.07 -0.10 -0.04 1.64 1.52 1gwbB1 LEU 166 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.69 1gwbB1 LEU 166 HD23 -0.08 -0.01 -0.35 -0.04 0.89 0.41 1gwbB1 GLU 167 H -0.02 0.78 0.50 -0.55 8.60 9.31 1gwbB1 GLU 167 HA 0.05 0.28 0.84 -0.75 4.29 4.71 1gwbB1 GLU 167 HB2 0.03 -0.06 0.15 -0.04 2.09 2.17 1gwbB1 GLU 167 HB3 0.06 -0.04 0.14 -0.04 1.99 2.11 1gwbB1 GLU 167 HG2 0.03 0.09 -0.12 -0.04 2.34 2.30 1gwbB1 GLU 167 HG3 0.01 0.14 0.01 -0.04 2.34 2.47 1gwbB1 LYS 168 H -0.04 0.49 0.48 -0.55 8.42 8.79 1gwbB1 LYS 168 HA 0.05 0.25 1.15 -0.75 4.32 5.02 1gwbB1 LYS 168 HB2 -0.06 -0.01 0.23 -0.04 1.87 1.99 1gwbB1 LYS 168 HB3 -0.08 -0.06 -0.04 -0.04 1.79 1.57 1gwbB1 LYS 168 HG2 0.18 -0.05 -0.02 -0.04 1.46 1.53 1gwbB1 LYS 168 HG3 0.11 0.03 0.06 -0.04 1.46 1.63 1gwbB1 LYS 168 HD2 0.09 0.05 -0.41 -0.04 1.69 1.38 1gwbB1 LYS 168 HD3 0.07 0.01 -0.07 -0.04 1.68 1.65 1gwbB1 LYS 168 HE2 0.09 -0.04 -0.05 -0.04 2.99 2.96 1gwbB1 LYS 168 HE3 0.10 0.01 -0.06 -0.04 2.99 3.00 1gwbB1 LEU 169 H 0.02 0.72 0.37 -0.55 8.37 8.93 1gwbB1 LEU 169 HA -0.14 0.23 0.95 -0.75 4.35 4.63 1gwbB1 LEU 169 HB2 -0.03 0.07 -0.14 -0.04 1.64 1.50 1gwbB1 LEU 169 HB3 0.02 -0.00 0.12 -0.04 1.64 1.73 1gwbB1 LEU 169 HG -0.02 -0.08 -0.25 -0.04 1.64 1.24 1gwbB1 LEU 169 HD13 -0.07 0.02 -0.00 -0.04 0.93 0.84 1gwbB1 LEU 169 HD23 0.00 0.00 -0.11 -0.04 0.89 0.74 1gwbB1 SER 170 H -0.10 0.51 0.30 -0.55 8.46 8.62 1gwbB1 SER 170 HA -0.04 0.20 1.20 -0.75 4.49 5.09 1gwbB1 SER 170 HB2 0.10 0.08 -0.03 -0.04 3.95 4.06 1gwbB1 SER 170 HB3 0.10 -0.16 0.31 -0.04 3.93 4.13 1gwbB1 LEU 171 H -0.05 0.81 0.21 -0.55 8.37 8.79 1gwbB1 LEU 171 HA -0.10 0.14 0.66 -0.75 4.35 4.30 1gwbB1 LEU 171 HB2 -0.04 0.07 0.01 -0.04 1.64 1.64 1gwbB1 LEU 171 HB3 -0.06 -0.03 0.07 -0.04 1.64 1.58 1gwbB1 LEU 171 HG -0.04 -0.10 -0.38 -0.04 1.64 1.08 1gwbB1 LEU 171 HD13 -0.01 0.01 -0.12 -0.04 0.93 0.76 1gwbB1 LEU 171 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.68 1gwbB1 ALA 172 H -0.16 -0.07 -0.18 -0.55 8.40 7.44 1gwbB1 ALA 172 HA -0.12 0.25 0.28 -0.75 4.34 4.00 1gwbB1 ALA 172 HB3 -0.25 -0.04 -0.05 -0.04 1.41 1.03 1gwbB1 ASN 173 H -0.11 0.64 0.26 -0.55 8.53 8.77 1gwbB1 ASN 173 HA -0.06 0.37 0.58 -0.75 4.76 4.89 1gwbB1 ASN 173 HB2 -0.12 -0.13 0.03 -0.04 2.88 2.61 1gwbB1 ASN 173 HB3 -0.01 0.03 0.29 -0.04 2.79 3.06 1gwbB1 ASN 173 HD21 0.01 -0.07 0.01 -0.04 7.03 6.95 1gwbB1 ASN 173 HD22 -0.00 0.11 0.12 -0.04 7.74 7.93 1gwbB1 ASN 174 H -0.08 0.18 0.06 -0.55 8.53 8.14 1gwbB1 ASN 174 HA -0.06 0.53 0.75 -0.75 4.76 5.23 1gwbB1 ASN 174 HB2 -0.08 0.16 -0.04 -0.04 2.88 2.88 1gwbB1 ASN 174 HB3 -0.07 -0.05 0.13 -0.04 2.79 2.77 1gwbB1 ASN 174 HD21 -0.14 0.31 -0.08 -0.04 7.03 7.07 1gwbB1 ASN 174 HD22 -0.12 0.16 -0.78 -0.04 7.74 6.95 1gwbB1 ASN 175 H -0.05 0.53 0.05 -0.55 8.53 8.50 1gwbB1 ASN 175 HA -0.06 0.18 0.95 -0.75 4.76 5.08 1gwbB1 ASN 175 HB2 -0.04 0.08 -0.08 -0.04 2.88 2.81 1gwbB1 ASN 175 HB3 -0.03 -0.05 0.15 -0.04 2.79 2.82 1gwbB1 ASN 175 HD21 -0.02 -0.01 -0.07 -0.04 7.03 6.89 1gwbB1 ASN 175 HD22 -0.03 -0.04 -0.01 -0.04 7.74 7.63 1gwbB1 LEU 176 H -0.08 0.04 -0.07 -0.55 8.37 7.72 1gwbB1 LEU 176 HA -0.08 0.17 0.36 -0.75 4.35 4.05 1gwbB1 LEU 176 HB2 -0.11 -0.04 -0.03 -0.04 1.64 1.42 1gwbB1 LEU 176 HB3 -0.11 -0.00 -0.11 -0.04 1.64 1.38 1gwbB1 LEU 176 HG -0.07 0.01 -0.05 -0.04 1.64 1.49 1gwbB1 LEU 176 HD13 -0.07 0.01 -0.10 -0.04 0.93 0.73 1gwbB1 LEU 176 HD23 -0.06 -0.01 -0.43 -0.04 0.89 0.35 1gwbB1 THR 177 H -0.10 0.23 0.36 -0.55 8.28 8.22 1gwbB1 THR 177 HA -0.14 0.25 0.46 -0.75 4.39 4.21 1gwbB1 THR 177 HB 0.08 0.01 0.14 -0.04 4.32 4.51 1gwbB1 THR 177 HG23 -0.02 0.04 -0.02 -0.04 1.22 1.18 1gwbB1 GLU 178 H -0.14 0.12 0.26 -0.55 8.60 8.29 1gwbB1 GLU 178 HA -0.33 0.12 0.67 -0.75 4.29 4.00 1gwbB1 GLU 178 HB2 -0.10 -0.03 -0.02 -0.04 2.09 1.90 1gwbB1 GLU 178 HB3 -0.17 0.03 0.08 -0.04 1.99 1.89 1gwbB1 GLU 178 HG2 -0.29 0.47 -0.66 -0.04 2.34 1.82 1gwbB1 GLU 178 HG3 -0.06 -0.06 -0.33 -0.04 2.34 1.85 1gwbB1 LEU 179 H -0.24 0.27 0.17 -0.55 8.37 8.01 1gwbB1 LEU 179 HA -0.10 0.18 0.96 -0.75 4.35 4.64 1gwbB1 LEU 179 HB2 -0.50 0.01 0.08 -0.04 1.64 1.20 1gwbB1 LEU 179 HB3 -0.09 0.05 0.01 -0.04 1.64 1.56 1gwbB1 LEU 179 HG -0.25 -0.08 -0.27 -0.04 1.64 0.99 1gwbB1 LEU 179 HD13 -0.38 0.01 -0.11 -0.04 0.93 0.42 1gwbB1 LEU 179 HD23 -0.08 0.04 -0.12 -0.04 0.89 0.69 1gwbB1 PRO 180 HA -0.02 0.04 0.46 -0.51 4.44 4.40 1gwbB1 PRO 180 HB2 0.01 -0.11 0.04 -0.04 2.28 2.18 1gwbB1 PRO 180 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 1gwbB1 PRO 180 HG2 -0.02 0.03 -0.29 -0.04 2.03 1.72 1gwbB1 PRO 180 HG3 -0.03 0.25 0.05 -0.04 2.03 2.26 1gwbB1 PRO 180 HD2 0.00 0.08 0.17 -0.04 3.68 3.90 1gwbB1 PRO 180 HD3 -0.04 0.17 0.23 -0.04 3.65 3.97 1gwbB1 ALA 181 H -0.01 0.13 0.20 -0.55 8.40 8.17 1gwbB1 ALA 181 HA 0.02 0.11 0.36 -0.75 4.34 4.08 1gwbB1 ALA 181 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 1gwbB1 GLY 182 H -0.02 -0.01 -0.28 -0.55 8.43 7.57 1gwbB1 GLY 182 HA2 -0.09 0.34 0.95 -0.51 4.01 4.70 1gwbB1 GLY 182 HA3 -0.06 0.01 0.29 -0.51 4.01 3.75 1gwbB1 LEU 183 H 0.01 0.52 -0.24 -0.55 8.37 8.10 1gwbB1 LEU 183 HA -0.04 -0.13 0.29 -0.75 4.35 3.71 1gwbB1 LEU 183 HB2 0.08 -0.00 0.08 -0.04 1.64 1.76 1gwbB1 LEU 183 HB3 0.06 0.08 -0.01 -0.04 1.64 1.73 1gwbB1 LEU 183 HG -0.03 0.07 -0.23 -0.04 1.64 1.40 1gwbB1 LEU 183 HD13 -0.01 -0.04 0.02 -0.04 0.93 0.86 1gwbB1 LEU 183 HD23 0.11 0.00 -0.10 -0.04 0.89 0.86 1gwbB1 LEU 184 H -0.38 0.14 -0.38 -0.55 8.37 7.21 1gwbB1 LEU 184 HA -0.13 0.19 0.72 -0.75 4.35 4.37 1gwbB1 LEU 184 HB2 -0.37 0.14 -0.05 -0.04 1.64 1.31 1gwbB1 LEU 184 HB3 -0.14 0.04 0.07 -0.04 1.64 1.57 1gwbB1 LEU 184 HG -0.97 -0.06 -0.09 -0.04 1.64 0.47 1gwbB1 LEU 184 HD13 -0.34 0.03 -0.09 -0.04 0.93 0.49 1gwbB1 LEU 184 HD23 -0.08 -0.01 -0.27 -0.04 0.89 0.49 1gwbB1 ASN 185 H -0.13 0.59 -0.19 -0.55 8.53 8.26 1gwbB1 ASN 185 HA -0.07 0.01 0.45 -0.75 4.76 4.39 1gwbB1 ASN 185 HB2 -0.06 0.05 0.11 -0.04 2.88 2.94 1gwbB1 ASN 185 HB3 -0.05 -0.03 -0.01 -0.04 2.79 2.67 1gwbB1 ASN 185 HD21 -0.06 0.01 -0.01 -0.04 7.03 6.93 1gwbB1 ASN 185 HD22 -0.05 -0.03 0.02 -0.04 7.74 7.64 1gwbB1 GLY 186 H -0.06 0.11 0.10 -0.55 8.43 8.04 1gwbB1 GLY 186 HA2 -0.05 -0.04 0.37 -0.51 4.01 3.77 1gwbB1 GLY 186 HA3 -0.05 0.21 0.67 -0.51 4.01 4.33 1gwbB1 LEU 187 H -0.08 0.35 -0.59 -0.55 8.37 7.51 1gwbB1 LEU 187 HA -0.08 0.23 0.54 -0.75 4.35 4.28 1gwbB1 LEU 187 HB2 -0.07 0.13 0.15 -0.04 1.64 1.81 1gwbB1 LEU 187 HB3 -0.06 -0.05 0.09 -0.04 1.64 1.58 1gwbB1 LEU 187 HG -0.05 0.07 -0.04 -0.04 1.64 1.58 1gwbB1 LEU 187 HD13 -0.06 -0.04 -0.29 -0.04 0.93 0.49 1gwbB1 LEU 187 HD23 -0.04 -0.04 -0.07 -0.04 0.89 0.70 1gwbB1 GLU 188 H -0.13 0.58 0.28 -0.55 8.60 8.79 1gwbB1 GLU 188 HA -0.51 0.06 0.48 -0.75 4.29 3.56 1gwbB1 GLU 188 HB2 -0.09 0.08 0.13 -0.04 2.09 2.17 1gwbB1 GLU 188 HB3 -0.10 -0.04 0.11 -0.04 1.99 1.93 1gwbB1 GLU 188 HG2 -0.08 -0.07 0.01 -0.04 2.34 2.15 1gwbB1 GLU 188 HG3 -0.09 0.07 -0.04 -0.04 2.34 2.24 1gwbB1 ASN 189 H -0.12 0.15 -0.27 -0.55 8.53 7.75 1gwbB1 ASN 189 HA 0.02 0.19 0.87 -0.75 4.76 5.08 1gwbB1 ASN 189 HB2 -0.02 0.08 -0.08 -0.04 2.88 2.82 1gwbB1 ASN 189 HB3 0.02 -0.05 0.07 -0.04 2.79 2.79 1gwbB1 ASN 189 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.90 1gwbB1 ASN 189 HD22 -0.00 0.07 -0.01 -0.04 7.74 7.75 1gwbB1 LEU 190 H -0.11 0.19 -0.30 -0.55 8.37 7.61 1gwbB1 LEU 190 HA 0.08 0.03 0.51 -0.75 4.35 4.22 1gwbB1 LEU 190 HB2 0.04 0.04 0.03 -0.04 1.64 1.71 1gwbB1 LEU 190 HB3 0.31 0.03 -0.01 -0.04 1.64 1.92 1gwbB1 LEU 190 HG 0.16 -0.08 -0.27 -0.04 1.64 1.41 1gwbB1 LEU 190 HD13 0.04 -0.02 -0.32 -0.04 0.93 0.59 1gwbB1 LEU 190 HD23 0.14 -0.02 -0.17 -0.04 0.89 0.80 1gwbB1 ASP 191 H 0.14 0.60 0.48 -0.55 8.40 9.08 1gwbB1 ASP 191 HA 0.17 0.17 0.98 -0.75 4.63 5.20 1gwbB1 ASP 191 HB2 0.19 -0.09 0.17 -0.04 2.71 2.94 1gwbB1 ASP 191 HB3 0.15 0.12 -0.03 -0.04 2.70 2.90 1gwbB1 THR 192 H 0.17 0.44 0.36 -0.55 8.28 8.70 1gwbB1 THR 192 HA 0.34 0.41 1.07 -0.75 4.39 5.46 1gwbB1 THR 192 HB 0.15 -0.07 0.22 -0.04 4.32 4.59 1gwbB1 THR 192 HG23 0.17 -0.02 -0.19 -0.04 1.22 1.14 1gwbB1 LEU 193 H 0.34 0.68 0.25 -0.55 8.37 9.09 1gwbB1 LEU 193 HA 0.15 0.20 0.99 -0.75 4.35 4.94 1gwbB1 LEU 193 HB2 0.24 0.06 -0.10 -0.04 1.64 1.79 1gwbB1 LEU 193 HB3 0.31 -0.05 0.16 -0.04 1.64 2.02 1gwbB1 LEU 193 HG 0.22 -0.07 -0.23 -0.04 1.64 1.52 1gwbB1 LEU 193 HD13 0.11 0.02 -0.08 -0.04 0.93 0.94 1gwbB1 LEU 193 HD23 0.34 0.01 -0.13 -0.04 0.89 1.06 1gwbB1 LEU 194 H 0.07 0.74 0.33 -0.55 8.37 8.96 1gwbB1 LEU 194 HA 0.14 0.07 0.95 -0.75 4.35 4.76 1gwbB1 LEU 194 HB2 -0.09 -0.05 0.40 -0.04 1.64 1.85 1gwbB1 LEU 194 HB3 -0.25 -0.05 0.12 -0.04 1.64 1.42 1gwbB1 LEU 194 HG -0.12 0.05 -0.17 -0.04 1.64 1.35 1gwbB1 LEU 194 HD13 -0.18 0.00 -0.04 -0.04 0.93 0.68 1gwbB1 LEU 194 HD23 -1.05 0.00 -0.03 -0.04 0.89 -0.23 1gwbB1 LEU 195 H 0.20 0.56 0.29 -0.55 8.37 8.87 1gwbB1 LEU 195 HA 0.01 0.10 0.67 -0.75 4.35 4.38 1gwbB1 LEU 195 HB2 0.20 0.16 -0.01 -0.04 1.64 1.95 1gwbB1 LEU 195 HB3 0.09 -0.03 0.02 -0.04 1.64 1.68 1gwbB1 LEU 195 HG 0.13 -0.09 -0.49 -0.04 1.64 1.15 1gwbB1 LEU 195 HD13 0.13 0.00 -0.16 -0.04 0.93 0.86 1gwbB1 LEU 195 HD23 0.02 -0.00 -0.13 -0.04 0.89 0.73 1gwbB1 GLN 196 H 0.04 -0.09 0.01 -0.55 8.47 7.89 1gwbB1 GLN 196 HA -0.04 0.25 0.21 -0.75 4.36 4.03 1gwbB1 GLN 196 HB2 -0.33 0.04 -0.13 -0.04 2.15 1.68 1gwbB1 GLN 196 HB3 -0.88 -0.01 -0.02 -0.04 2.02 1.07 1gwbB1 GLN 196 HG2 0.33 -0.08 0.03 -0.04 2.40 2.63 1gwbB1 GLN 196 HG3 0.22 -0.03 0.04 -0.04 2.39 2.57 1gwbB1 GLN 196 HE21 -0.48 -0.02 -0.05 -0.04 6.97 6.38 1gwbB1 GLN 196 HE22 -0.06 0.09 -0.06 -0.04 7.69 7.62 1gwbB1 GLU 197 H -0.11 0.50 0.28 -0.55 8.60 8.72 1gwbB1 GLU 197 HA -0.07 0.46 0.61 -0.75 4.29 4.54 1gwbB1 GLU 197 HB2 -0.05 -0.07 -0.20 -0.04 2.09 1.72 1gwbB1 GLU 197 HB3 -0.02 0.03 0.24 -0.04 1.99 2.19 1gwbB1 GLU 197 HG2 0.04 0.08 0.13 -0.04 2.34 2.55 1gwbB1 GLU 197 HG3 0.01 -0.06 0.12 -0.04 2.34 2.38 1gwbB1 ASN 198 H -0.14 0.27 0.15 -0.55 8.53 8.26 1gwbB1 ASN 198 HA -0.09 0.32 0.61 -0.75 4.76 4.84 1gwbB1 ASN 198 HB2 -0.15 0.02 -0.08 -0.04 2.88 2.63 1gwbB1 ASN 198 HB3 -0.13 0.03 0.09 -0.04 2.79 2.74 1gwbB1 ASN 198 HD21 -0.08 0.20 -0.14 -0.04 7.03 6.98 1gwbB1 ASN 198 HD22 -0.07 0.42 -0.37 -0.04 7.74 7.68 1gwbB1 SER 199 H -0.13 0.63 0.04 -0.55 8.46 8.46 1gwbB1 SER 199 HA -0.15 0.17 0.94 -0.75 4.49 4.69 1gwbB1 SER 199 HB2 -0.06 0.10 0.01 -0.04 3.95 3.95 1gwbB1 SER 199 HB3 -0.04 -0.07 0.20 -0.04 3.93 3.97 1gwbB1 LEU 200 H -0.34 0.01 -0.32 -0.55 8.37 7.18 1gwbB1 LEU 200 HA -0.37 0.07 0.26 -0.75 4.35 3.56 1gwbB1 LEU 200 HB2 -0.83 0.01 -0.10 -0.04 1.64 0.68 1gwbB1 LEU 200 HB3 -0.39 -0.04 -0.17 -0.04 1.64 1.00 1gwbB1 LEU 200 HG -0.22 0.02 -0.18 -0.04 1.64 1.21 1gwbB1 LEU 200 HD13 -0.02 0.02 -0.15 -0.04 0.93 0.73 1gwbB1 LEU 200 HD23 -0.22 -0.02 -0.46 -0.04 0.89 0.16 1gwbB1 TYR 201 H -0.64 0.22 0.24 -0.55 8.29 7.56 1gwbB1 TYR 201 HA -0.12 0.15 0.66 -0.75 4.56 4.49 1gwbB1 TYR 201 HB2 -0.01 -0.11 0.25 -0.04 3.06 3.15 1gwbB1 TYR 201 HB3 -0.09 0.16 -0.02 -0.04 2.98 2.99 1gwbB1 TYR 201 HD2 -0.02 0.03 -0.12 -0.04 7.15 7.01 1gwbB1 TYR 201 HE2 -0.02 -0.06 -0.00 -0.04 6.85 6.73 1gwbB1 THR 202 H -0.17 0.17 0.11 -0.55 8.28 7.84 1gwbB1 THR 202 HA 0.33 0.04 0.32 -0.75 4.39 4.33 1gwbB1 THR 202 HB 0.34 0.19 -0.14 -0.04 4.32 4.67 1gwbB1 THR 202 HG23 -0.12 -0.02 -0.18 -0.04 1.22 0.87 1gwbB1 ILE 203 H -0.04 0.16 0.10 -0.55 8.25 7.92 1gwbB1 ILE 203 HA -0.47 0.20 0.86 -0.75 4.18 4.01 1gwbB1 ILE 203 HB -0.37 -0.12 0.07 -0.04 1.89 1.43 1gwbB1 ILE 203 HG12 -1.24 -0.09 -0.23 -0.04 1.49 -0.11 1gwbB1 ILE 203 HG13 -1.88 0.03 -0.11 -0.04 1.21 -0.79 1gwbB1 ILE 203 HG23 -0.48 0.08 -0.15 -0.04 0.93 0.34 1gwbB1 ILE 203 HD13 -0.73 0.04 -0.11 -0.04 0.88 0.03 1gwbB1 PRO 204 HA -0.06 0.05 0.51 -0.51 4.44 4.43 1gwbB1 PRO 204 HB2 -0.06 0.10 0.07 -0.04 2.28 2.35 1gwbB1 PRO 204 HB3 -0.09 0.00 0.12 -0.04 2.02 2.02 1gwbB1 PRO 204 HG2 0.05 0.01 0.03 -0.04 2.03 2.07 1gwbB1 PRO 204 HG3 -0.07 0.19 -0.11 -0.04 2.03 2.00 1gwbB1 PRO 204 HD2 -0.86 0.05 0.20 -0.04 3.68 3.03 1gwbB1 PRO 204 HD3 -0.35 0.14 0.18 -0.04 3.65 3.58 1gwbB1 LYS 205 H -0.08 0.11 0.22 -0.55 8.42 8.11 1gwbB1 LYS 205 HA -0.52 -0.02 0.46 -0.75 4.32 3.48 1gwbB1 LYS 205 HB2 -0.11 0.00 0.18 -0.04 1.87 1.90 1gwbB1 LYS 205 HB3 -0.19 0.04 0.06 -0.04 1.79 1.66 1gwbB1 LYS 205 HG2 0.04 -0.06 0.12 -0.04 1.46 1.52 1gwbB1 LYS 205 HG3 0.00 -0.02 0.18 -0.04 1.46 1.58 1gwbB1 LYS 205 HD2 -0.01 0.00 0.13 -0.04 1.69 1.77 1gwbB1 LYS 205 HD3 0.01 0.01 0.10 -0.04 1.68 1.76 1gwbB1 LYS 205 HE2 0.05 -0.11 0.11 -0.04 2.99 3.00 1gwbB1 LYS 205 HE3 0.03 0.34 0.21 -0.04 2.99 3.53 1gwbB1 GLY 206 H -2.20 0.11 0.16 -0.55 8.43 5.95 1gwbB1 GLY 206 HA2 -0.36 0.02 0.33 -0.51 4.01 3.50 1gwbB1 GLY 206 HA3 -0.25 0.12 0.41 -0.51 4.01 3.79 1gwbB1 PHE 207 H -0.25 0.39 -0.55 -0.55 8.34 7.37 1gwbB1 PHE 207 HA -0.25 0.14 0.22 -0.75 4.62 3.97 1gwbB1 PHE 207 HB2 -0.32 0.18 0.03 -0.04 3.15 2.99 1gwbB1 PHE 207 HB3 -0.49 -0.09 -0.05 -0.04 3.06 2.39 1gwbB1 PHE 207 HD2 -1.39 0.06 -0.16 -0.04 7.28 5.75 1gwbB1 PHE 207 HE2 -0.40 -0.01 -0.13 -0.04 7.38 6.80 1gwbB1 PHE 207 HZ -0.21 -0.03 -0.12 -0.04 7.32 6.92 1gwbB1 PHE 208 H 0.30 -0.03 -0.48 -0.55 8.34 7.58 1gwbB1 PHE 208 HA -0.19 0.19 0.75 -0.75 4.62 4.61 1gwbB1 PHE 208 HB2 0.01 -0.05 -0.07 -0.04 3.15 3.00 1gwbB1 PHE 208 HB3 0.19 0.11 0.01 -0.04 3.06 3.33 1gwbB1 PHE 208 HD2 -0.49 0.02 -0.11 -0.04 7.28 6.66 1gwbB1 PHE 208 HE2 -0.49 -0.03 -0.14 -0.04 7.38 6.68 1gwbB1 PHE 208 HZ -0.47 -0.03 -0.15 -0.04 7.32 6.62 1gwbB1 GLY 209 H 0.11 0.48 -0.16 -0.55 8.43 8.31 1gwbB1 GLY 209 HA2 0.10 -0.03 0.29 -0.51 4.01 3.86 1gwbB1 GLY 209 HA3 0.09 -0.03 0.29 -0.51 4.01 3.85 1gwbB1 SER 210 H 0.11 0.01 0.16 -0.55 8.46 8.19 1gwbB1 SER 210 HA 0.13 0.15 0.66 -0.75 4.49 4.68 1gwbB1 SER 210 HB2 0.08 0.02 -0.01 -0.04 3.95 3.99 1gwbB1 SER 210 HB3 0.08 -0.03 0.04 -0.04 3.93 3.97 1gwbB1 HIS 211 H 0.20 -0.05 0.07 -0.55 8.41 8.09 1gwbB1 HIS 211 HA 0.05 -0.00 0.49 -0.75 4.63 4.41 1gwbB1 HIS 211 HB2 0.04 -0.04 0.10 -0.04 3.26 3.33 1gwbB1 HIS 211 HB3 0.05 -0.09 0.11 -0.04 3.20 3.23 1gwbB1 HIS 211 HD2 0.04 -0.05 0.01 -0.04 6.97 6.92 1gwbB1 HIS 211 HE1 0.08 -0.08 -0.14 -0.04 7.75 7.56 1gwbB1 LEU 212 H -0.16 0.08 0.20 -0.55 8.37 7.95 1gwbB1 LEU 212 HA -0.05 0.19 0.92 -0.75 4.35 4.66 1gwbB1 LEU 212 HB2 -0.08 -0.04 0.11 -0.04 1.64 1.58 1gwbB1 LEU 212 HB3 -0.11 0.01 -0.10 -0.04 1.64 1.39 1gwbB1 LEU 212 HG -0.05 -0.04 -0.07 -0.04 1.64 1.45 1gwbB1 LEU 212 HD13 0.17 0.12 -0.33 -0.04 0.93 0.85 1gwbB1 LEU 212 HD23 -0.10 -0.02 -0.04 -0.04 0.89 0.69 1gwbB1 LEU 213 H 0.02 0.11 0.05 -0.55 8.37 8.01 1gwbB1 LEU 213 HA -0.07 0.29 0.81 -0.75 4.35 4.62 1gwbB1 LEU 213 HB2 0.16 -0.02 -0.28 -0.04 1.64 1.47 1gwbB1 LEU 213 HB3 0.14 0.05 -0.15 -0.04 1.64 1.63 1gwbB1 LEU 213 HG 0.21 -0.01 -0.49 -0.04 1.64 1.31 1gwbB1 LEU 213 HD13 0.28 -0.04 -0.25 -0.04 0.93 0.89 1gwbB1 LEU 213 HD23 0.28 -0.01 -0.03 -0.04 0.89 1.09 1gwbB1 PRO 214 HA -0.24 0.01 0.43 -0.51 4.44 4.13 1gwbB1 PRO 214 HB2 -0.29 0.05 0.19 -0.04 2.28 2.19 1gwbB1 PRO 214 HB3 -0.50 -0.04 0.11 -0.04 2.02 1.54 1gwbB1 PRO 214 HG2 0.00 -0.00 0.15 -0.04 2.03 2.14 1gwbB1 PRO 214 HG3 -0.09 0.02 0.12 -0.04 2.03 2.03 1gwbB1 PRO 214 HD2 0.08 0.08 0.41 -0.04 3.68 4.21 1gwbB1 PRO 214 HD3 -0.02 0.31 0.40 -0.04 3.65 4.30 1gwbB1 PHE 215 H 0.19 0.59 0.09 -0.55 8.34 8.65 1gwbB1 PHE 215 HA 0.20 0.37 1.20 -0.75 4.62 5.64 1gwbB1 PHE 215 HB2 0.20 -0.03 0.23 -0.04 3.15 3.51 1gwbB1 PHE 215 HB3 0.20 -0.10 -0.05 -0.04 3.06 3.07 1gwbB1 PHE 215 HD2 -0.50 0.06 -0.04 -0.04 7.28 6.76 1gwbB1 PHE 215 HE2 -0.13 0.01 -0.04 -0.04 7.38 7.17 1gwbB1 PHE 215 HZ -0.02 -0.02 -0.03 -0.04 7.32 7.21 1gwbB1 ALA 216 H 0.31 0.80 0.37 -0.55 8.40 9.33 1gwbB1 ALA 216 HA 0.43 0.18 1.06 -0.75 4.34 5.25 1gwbB1 ALA 216 HB3 0.37 0.01 -0.06 -0.04 1.41 1.68 1gwbB1 PHE 217 H 0.57 0.66 0.35 -0.55 8.34 9.36 1gwbB1 PHE 217 HA 0.36 0.29 1.07 -0.75 4.62 5.58 1gwbB1 PHE 217 HB2 0.17 -0.15 0.37 -0.04 3.15 3.50 1gwbB1 PHE 217 HB3 0.24 -0.06 0.11 -0.04 3.06 3.31 1gwbB1 PHE 217 HD2 0.40 -0.03 -0.21 -0.04 7.28 7.40 1gwbB1 PHE 217 HE2 0.27 0.02 -0.28 -0.04 7.38 7.35 1gwbB1 PHE 217 HZ 0.05 0.05 -0.16 -0.04 7.32 7.22 1gwbB1 LEU 218 H 0.39 0.25 0.14 -0.55 8.37 8.60 1gwbB1 LEU 218 HA 0.38 0.20 0.79 -0.75 4.35 4.96 1gwbB1 LEU 218 HB2 0.38 0.05 -0.06 -0.04 1.64 1.97 1gwbB1 LEU 218 HB3 0.58 -0.00 0.01 -0.04 1.64 2.19 1gwbB1 LEU 218 HG 0.35 -0.13 -0.72 -0.04 1.64 1.10 1gwbB1 LEU 218 HD13 0.36 0.02 -0.17 -0.04 0.93 1.10 1gwbB1 LEU 218 HD23 0.24 0.01 -0.16 -0.04 0.89 0.94 1gwbB1 HIS 219 H 0.45 0.03 0.09 -0.55 8.41 8.43 1gwbB1 HIS 219 HA 0.38 0.17 0.50 -0.75 4.63 4.93 1gwbB1 HIS 219 HB2 0.21 0.08 0.20 -0.04 3.26 3.70 1gwbB1 HIS 219 HB3 0.22 0.03 0.05 -0.04 3.20 3.46 1gwbB1 HIS 219 HD2 0.32 0.15 0.24 -0.04 6.97 7.64 1gwbB1 HIS 219 HE1 0.30 0.10 -0.03 -0.04 7.75 8.07 1gwbB1 GLY 220 H 0.29 0.24 0.26 -0.55 8.43 8.68 1gwbB1 GLY 220 HA2 0.11 0.10 0.39 -0.51 4.01 4.10 1gwbB1 GLY 220 HA3 0.04 -0.01 0.59 -0.51 4.01 4.12 1gwbB1 ASN 221 H -0.01 0.10 0.03 -0.55 8.53 8.11 1gwbB1 ASN 221 HA -0.34 0.42 1.02 -0.75 4.76 5.10 1gwbB1 ASN 221 HB2 -1.15 0.03 0.01 -0.04 2.88 1.73 1gwbB1 ASN 221 HB3 -1.71 0.20 -0.11 -0.04 2.79 1.14 1gwbB1 ASN 221 HD21 0.00 0.25 -0.19 -0.04 7.03 7.06 1gwbB1 ASN 221 HD22 0.22 0.37 -0.26 -0.04 7.74 8.04 1gwbB1 PRO 222 HA -0.08 -0.03 0.26 -0.51 4.44 4.09 1gwbB1 PRO 222 HB2 -0.07 0.04 0.10 -0.04 2.28 2.31 1gwbB1 PRO 222 HB3 -0.05 -0.02 0.11 -0.04 2.02 2.02 1gwbB1 PRO 222 HG2 -0.09 0.04 0.08 -0.04 2.03 2.01 1gwbB1 PRO 222 HG3 -0.09 0.03 0.02 -0.04 2.03 1.94 1gwbB1 PRO 222 HD2 -0.33 0.19 -0.09 -0.04 3.68 3.41 1gwbB1 PRO 222 HD3 -0.24 0.36 0.34 -0.04 3.65 4.07 1gwbB1 TRP 223 H -0.38 0.70 -0.20 -0.55 7.97 7.54 1gwbB1 TRP 223 HA 0.11 0.02 0.16 -0.75 4.62 4.15 1gwbB1 TRP 223 HB2 0.10 0.02 -0.06 -0.04 3.23 3.25 1gwbB1 TRP 223 HB3 0.14 -0.05 -0.17 -0.04 3.23 3.11 1gwbB1 TRP 223 HD1 0.15 0.01 0.13 -0.04 7.22 7.47 1gwbB1 TRP 223 HE1 0.20 0.25 0.09 -0.04 10.20 10.70 1gwbB1 TRP 223 HE3 0.11 0.01 -0.54 -0.04 7.59 7.12 1gwbB1 TRP 223 HZ2 0.11 0.09 -0.05 -0.04 7.44 7.55 1gwbB1 TRP 223 HZ3 -0.26 -0.08 -0.46 -0.04 7.13 6.29 1gwbB1 TRP 223 HH2 -0.22 -0.01 -0.21 -0.04 7.19 6.71 1gwbB1 LEU 224 H 0.27 0.29 0.40 -0.55 8.37 8.78 1gwbB1 LEU 224 HA 0.06 -0.01 0.63 -0.75 4.35 4.28 1gwbB1 LEU 224 HB2 0.02 0.04 0.21 -0.04 1.64 1.86 1gwbB1 LEU 224 HB3 0.18 0.12 0.37 -0.04 1.64 2.26 1gwbB1 LEU 224 HG 0.06 -0.11 0.08 -0.04 1.64 1.63 1gwbB1 LEU 224 HD13 -0.01 -0.00 -0.17 -0.04 0.93 0.71 1gwbB1 LEU 224 HD23 -0.17 -0.00 0.05 -0.04 0.89 0.73 1gwbB1 CYS 225 H -0.00 0.23 0.19 -0.55 8.50 8.37 1gwbB1 CYS 225 HA -0.06 0.06 0.78 -0.75 4.58 4.61 1gwbB1 CYS 225 HB2 -0.54 0.02 -0.01 -0.04 2.97 2.40 1gwbB1 CYS 225 HB3 -0.08 0.00 -0.03 -0.04 2.97 2.82 1gwbB1 ASN 226 H -0.01 0.12 0.07 -0.55 8.53 8.16 1gwbB1 ASN 226 HA 0.09 0.23 0.74 -0.75 4.76 5.07 1gwbB1 ASN 226 HB2 0.07 -0.03 0.21 -0.04 2.88 3.09 1gwbB1 ASN 226 HB3 0.03 0.10 -0.01 -0.04 2.79 2.88 1gwbB1 ASN 226 HD21 0.06 0.05 0.04 -0.04 7.03 7.14 1gwbB1 ASN 226 HD22 0.02 0.04 -0.04 -0.04 7.74 7.72 1gwbB1 CYS 227 H 0.09 0.16 0.18 -0.55 8.50 8.39 1gwbB1 CYS 227 HA 0.18 0.32 1.04 -0.75 4.58 5.36 1gwbB1 CYS 227 HB2 0.08 0.02 0.06 -0.04 2.97 3.09 1gwbB1 CYS 227 HB3 0.10 0.09 0.11 -0.04 2.97 3.23 1gwbB1 GLU 228 H 0.09 0.09 0.12 -0.55 8.60 8.36 1gwbB1 GLU 228 HA 0.10 0.22 0.68 -0.75 4.29 4.53 1gwbB1 GLU 228 HB2 0.08 0.02 0.12 -0.04 2.09 2.27 1gwbB1 GLU 228 HB3 0.10 0.03 0.07 -0.04 1.99 2.16 1gwbB1 GLU 228 HG2 0.08 -0.00 0.14 -0.04 2.34 2.51 1gwbB1 GLU 228 HG3 0.07 0.05 0.14 -0.04 2.34 2.57 1gwbB1 ILE 229 H 0.12 0.06 -0.69 -0.55 8.25 7.19 1gwbB1 ILE 229 HA 0.19 0.21 0.83 -0.75 4.18 4.66 1gwbB1 ILE 229 HB 0.11 0.03 0.00 -0.04 1.89 1.99 1gwbB1 ILE 229 HG12 0.16 -0.07 0.04 -0.04 1.49 1.58 1gwbB1 ILE 229 HG13 0.28 -0.04 0.04 -0.04 1.21 1.44 1gwbB1 ILE 229 HG23 -0.04 0.06 -0.25 -0.04 0.93 0.65 1gwbB1 ILE 229 HD13 0.19 0.06 -0.26 -0.04 0.88 0.83 1gwbB1 LEU 230 H 0.16 0.32 -0.38 -0.55 8.37 7.93 1gwbB1 LEU 230 HA 0.16 0.11 0.43 -0.75 4.35 4.30 1gwbB1 LEU 230 HB2 0.14 0.21 0.14 -0.04 1.64 2.09 1gwbB1 LEU 230 HB3 0.14 0.03 -0.06 -0.04 1.64 1.70 1gwbB1 LEU 230 HG 0.12 0.03 0.04 -0.04 1.64 1.78 1gwbB1 LEU 230 HD13 0.24 -0.03 -0.00 -0.04 0.93 1.09 1gwbB1 LEU 230 HD23 0.10 0.05 0.05 -0.04 0.89 1.05 1gwbB1 TYR 231 H 0.28 0.16 -0.23 -0.55 8.29 7.94 1gwbB1 TYR 231 HA 0.15 0.13 0.40 -0.75 4.56 4.48 1gwbB1 TYR 231 HB2 0.11 0.07 0.10 -0.04 3.06 3.29 1gwbB1 TYR 231 HB3 0.12 0.06 0.04 -0.04 2.98 3.16 1gwbB1 TYR 231 HD2 0.12 0.12 -0.09 -0.04 7.15 7.25 1gwbB1 TYR 231 HE2 0.13 0.10 -0.07 -0.04 6.85 6.98 1gwbB1 PHE 232 H 0.33 0.12 -0.30 -0.55 8.34 7.94 1gwbB1 PHE 232 HA -0.12 0.04 0.26 -0.75 4.62 4.05 1gwbB1 PHE 232 HB2 0.00 -0.01 0.05 -0.04 3.15 3.15 1gwbB1 PHE 232 HB3 -0.04 0.12 0.02 -0.04 3.06 3.12 1gwbB1 PHE 232 HD2 -0.20 -0.03 -0.07 -0.04 7.28 6.94 1gwbB1 PHE 232 HE2 -1.33 0.02 -0.15 -0.04 7.38 5.87 1gwbB1 PHE 232 HZ -0.61 0.01 -0.13 -0.04 7.32 6.56 1gwbB1 ARG 233 H 0.09 0.42 -0.34 -0.55 8.46 8.08 1gwbB1 ARG 233 HA -0.15 0.00 0.25 -0.75 4.34 3.69 1gwbB1 ARG 233 HB2 0.08 0.02 0.06 -0.04 1.90 2.02 1gwbB1 ARG 233 HB3 0.09 0.13 0.15 -0.04 1.80 2.13 1gwbB1 ARG 233 HG2 0.06 -0.08 0.03 -0.04 1.67 1.64 1gwbB1 ARG 233 HG3 0.14 -0.12 -0.01 -0.04 1.67 1.64 1gwbB1 ARG 233 HD2 0.06 0.01 -0.17 -0.04 3.22 3.08 1gwbB1 ARG 233 HD3 0.05 0.07 -0.12 -0.04 3.22 3.18 1gwbB1 ARG 234 H 0.04 0.54 -0.11 -0.55 8.46 8.37 1gwbB1 ARG 234 HA 0.00 0.06 0.43 -0.75 4.34 4.08 1gwbB1 ARG 234 HB2 0.04 0.04 0.13 -0.04 1.90 2.07 1gwbB1 ARG 234 HB3 0.02 0.04 0.09 -0.04 1.80 1.91 1gwbB1 ARG 234 HG2 -0.02 -0.05 -0.05 -0.04 1.67 1.51 1gwbB1 ARG 234 HG3 0.00 0.00 0.08 -0.04 1.67 1.72 1gwbB1 ARG 234 HD2 0.04 0.00 0.01 -0.04 3.22 3.23 1gwbB1 ARG 234 HD3 0.04 -0.00 -0.03 -0.04 3.22 3.19 1gwbB1 TRP 235 H 0.04 0.52 -0.15 -0.55 7.97 7.83 1gwbB1 TRP 235 HA -0.15 0.02 0.34 -0.75 4.62 4.08 1gwbB1 TRP 235 HB2 -0.38 -0.03 0.02 -0.04 3.23 2.80 1gwbB1 TRP 235 HB3 -0.05 0.09 0.08 -0.04 3.23 3.31 1gwbB1 TRP 235 HD1 0.02 0.02 -0.09 -0.04 7.22 7.13 1gwbB1 TRP 235 HE1 -0.25 0.11 -0.10 -0.04 10.20 9.92 1gwbB1 TRP 235 HE3 -0.07 0.06 -0.28 -0.04 7.59 7.27 1gwbB1 TRP 235 HZ2 -0.57 0.05 -0.10 -0.04 7.44 6.78 1gwbB1 TRP 235 HZ3 -0.07 -0.03 -0.16 -0.04 7.13 6.83 1gwbB1 TRP 235 HH2 -0.25 0.00 -0.16 -0.04 7.19 6.75 1gwbB1 LEU 236 H 0.10 0.77 -0.16 -0.55 8.37 8.54 1gwbB1 LEU 236 HA -0.25 -0.04 0.25 -0.75 4.35 3.56 1gwbB1 LEU 236 HB2 -0.18 0.18 0.13 -0.04 1.64 1.73 1gwbB1 LEU 236 HB3 -0.27 -0.03 -0.02 -0.04 1.64 1.29 1gwbB1 LEU 236 HG -0.57 0.06 -0.03 -0.04 1.64 1.06 1gwbB1 LEU 236 HD13 -1.03 0.01 -0.22 -0.04 0.93 -0.35 1gwbB1 LEU 236 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1gwbB1 GLN 237 H -0.12 0.38 -0.37 -0.55 8.47 7.81 1gwbB1 GLN 237 HA -0.20 -0.01 0.53 -0.75 4.36 3.92 1gwbB1 GLN 237 HB2 -0.06 0.15 0.28 -0.04 2.15 2.48 1gwbB1 GLN 237 HB3 -0.06 -0.08 0.04 -0.04 2.02 1.88 1gwbB1 GLN 237 HG2 0.16 -0.05 0.07 -0.04 2.40 2.53 1gwbB1 GLN 237 HG3 0.13 0.05 0.09 -0.04 2.39 2.62 1gwbB1 GLN 237 HE21 0.01 -0.05 0.00 -0.04 6.97 6.90 1gwbB1 GLN 237 HE22 -0.00 -0.02 0.02 -0.04 7.69 7.65 1gwbB1 ASP 238 H -0.25 0.65 0.09 -0.55 8.40 8.34 1gwbB1 ASP 238 HA -0.21 0.01 0.49 -0.75 4.63 4.17 1gwbB1 ASP 238 HB2 -0.33 0.06 0.07 -0.04 2.71 2.47 1gwbB1 ASP 238 HB3 -0.20 -0.05 0.12 -0.04 2.70 2.53 1gwbB1 ASN 239 H -0.65 0.41 -0.50 -0.55 8.53 7.25 1gwbB1 ASN 239 HA -0.47 0.19 0.97 -0.75 4.76 4.70 1gwbB1 ASN 239 HB2 -1.94 0.07 -0.06 -0.04 2.88 0.90 1gwbB1 ASN 239 HB3 -0.86 -0.08 0.12 -0.04 2.79 1.93 1gwbB1 ASN 239 HD21 -0.65 0.00 -0.17 -0.04 7.03 6.18 1gwbB1 ASN 239 HD22 -1.20 0.14 -0.22 -0.04 7.74 6.42 1gwbB1 ALA 240 H -0.39 0.41 -0.10 -0.55 8.40 7.77 1gwbB1 ALA 240 HA -0.39 0.02 0.45 -0.75 4.34 3.67 1gwbB1 ALA 240 HB3 -0.34 0.01 0.16 -0.04 1.41 1.19 1gwbB1 GLU 241 H -0.28 0.11 -0.44 -0.55 8.60 7.44 1gwbB1 GLU 241 HA -0.24 0.01 0.46 -0.75 4.29 3.76 1gwbB1 GLU 241 HB2 -0.15 0.02 0.04 -0.04 2.09 1.95 1gwbB1 GLU 241 HB3 -0.17 -0.04 0.07 -0.04 1.99 1.82 1gwbB1 GLU 241 HG2 -0.22 0.00 -0.01 -0.04 2.34 2.07 1gwbB1 GLU 241 HG3 -0.24 0.03 -0.04 -0.04 2.34 2.05 1gwbB1 ASN 242 H -0.30 0.52 -0.17 -0.55 8.53 8.03 1gwbB1 ASN 242 HA -0.04 0.21 0.92 -0.75 4.76 5.10 1gwbB1 ASN 242 HB2 -0.21 -0.04 0.06 -0.04 2.88 2.65 1gwbB1 ASN 242 HB3 -0.06 0.20 0.15 -0.04 2.79 3.04 1gwbB1 ASN 242 HD21 -0.16 -0.09 -0.08 -0.04 7.03 6.65 1gwbB1 ASN 242 HD22 -0.16 0.19 0.00 -0.04 7.74 7.72 1gwbB1 VAL 243 H -0.30 0.27 -0.16 -0.55 8.24 7.49 1gwbB1 VAL 243 HA 0.08 0.25 1.11 -0.75 4.13 4.81 1gwbB1 VAL 243 HB 0.10 -0.03 0.01 -0.04 2.12 2.16 1gwbB1 VAL 243 HG13 -0.24 0.05 0.08 -0.04 0.97 0.81 1gwbB1 VAL 243 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 1gwbB1 TYR 244 H -0.04 0.59 0.34 -0.55 8.29 8.63 1gwbB1 TYR 244 HA -0.10 0.19 0.89 -0.75 4.56 4.79 1gwbB1 TYR 244 HB2 -0.98 -0.07 -0.14 -0.04 3.06 1.84 1gwbB1 TYR 244 HB3 -0.16 -0.06 -0.02 -0.04 2.98 2.70 1gwbB1 TYR 244 HD2 -0.05 0.00 -0.29 -0.04 7.15 6.78 1gwbB1 TYR 244 HE2 0.02 0.18 -0.11 -0.04 6.85 6.90 1gwbB1 VAL 245 H 0.13 0.32 0.08 -0.55 8.24 8.22 1gwbB1 VAL 245 HA 0.12 0.05 0.90 -0.75 4.13 4.45 1gwbB1 VAL 245 HB -0.01 0.04 0.10 -0.04 2.12 2.21 1gwbB1 VAL 245 HG13 -0.35 0.02 -0.21 -0.04 0.97 0.40 1gwbB1 VAL 245 HG23 -0.08 0.01 -0.09 -0.04 0.95 0.74 1gwbB1 TRP 246 H 1.17 0.09 0.04 -0.55 7.97 8.72 1gwbB1 TRP 246 HA 0.50 0.01 0.32 -0.75 4.62 4.70 1gwbB1 TRP 246 HB2 0.39 -0.03 0.11 -0.04 3.23 3.67 1gwbB1 TRP 246 HB3 0.28 0.05 0.10 -0.04 3.23 3.62 1gwbB1 TRP 246 HD1 -0.47 0.03 -0.03 -0.04 7.22 6.71 1gwbB1 TRP 246 HE1 -0.16 0.05 -0.02 -0.04 10.20 10.03 1gwbB1 TRP 246 HE3 0.11 0.05 -0.11 -0.04 7.59 7.60 1gwbB1 TRP 246 HZ2 -0.03 0.04 -0.03 -0.04 7.44 7.38 1gwbB1 TRP 246 HZ3 0.06 0.05 -0.05 -0.04 7.13 7.15 1gwbB1 TRP 246 HH2 0.04 0.03 -0.05 -0.04 7.19 7.17 1gwbB1 LYS 247 H -0.25 0.13 0.18 -0.55 8.42 7.93 1gwbB1 LYS 247 HA -0.11 0.17 0.61 -0.75 4.32 4.24 1gwbB1 LYS 247 HB2 -0.11 0.01 0.05 -0.04 1.87 1.79 1gwbB1 LYS 247 HB3 -0.18 -0.03 -0.13 -0.04 1.79 1.40 1gwbB1 LYS 247 HG2 -0.04 0.04 -0.01 -0.04 1.46 1.41 1gwbB1 LYS 247 HG3 -0.06 -0.03 0.02 -0.04 1.46 1.35 1gwbB1 LYS 247 HD2 -0.00 0.01 -0.19 -0.04 1.69 1.46 1gwbB1 LYS 247 HD3 0.02 0.10 0.01 -0.04 1.68 1.77 1gwbB1 LYS 247 HE2 -0.00 0.03 0.03 -0.04 2.99 3.00 1gwbB1 LYS 247 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1gwbB1 GLN 248 H -1.90 -0.03 -0.23 -0.55 8.47 5.76 1gwbB1 GLN 248 HA -2.51 -0.01 0.27 -0.75 4.36 1.36 1gwbB1 GLN 248 HB2 -0.37 0.03 -0.23 -0.04 2.15 1.54 1gwbB1 GLN 248 HB3 -0.29 0.20 0.04 -0.04 2.02 1.93 1gwbB1 GLN 248 HG2 -0.12 -0.04 0.07 -0.04 2.40 2.27 1gwbB1 GLN 248 HG3 0.05 -0.01 -0.01 -0.04 2.39 2.37 1gwbB1 GLN 248 HE21 0.21 0.02 -0.02 -0.04 6.97 7.13 1gwbB1 GLN 248 HE22 0.48 -0.02 -0.03 -0.04 7.69 8.07 1gwbB1 GLY 249 H -0.22 0.14 0.16 -0.55 8.43 7.97 1gwbB1 GLY 249 HA2 -0.13 0.02 0.41 -0.51 4.01 3.80 1gwbB1 GLY 249 HA3 -0.10 -0.01 0.41 -0.51 4.01 3.80 1gwbB1 VAL 250 H -0.22 0.84 0.17 -0.55 8.24 8.48 1gwbB1 VAL 250 HA -0.09 0.04 0.56 -0.75 4.13 3.89 1gwbB1 VAL 250 HB -0.17 -0.08 -0.28 -0.04 2.12 1.55 1gwbB1 VAL 250 HG13 -0.06 0.07 -0.09 -0.04 0.97 0.85 1gwbB1 VAL 250 HG23 -0.10 0.01 -0.29 -0.04 0.95 0.53 1gwbB1 ASP 251 H -0.05 0.10 0.11 -0.55 8.40 8.00 1gwbB1 ASP 251 HA -0.06 0.20 0.67 -0.75 4.63 4.69 1gwbB1 ASP 251 HB2 -0.02 -0.08 0.13 -0.04 2.71 2.70 1gwbB1 ASP 251 HB3 -0.03 0.10 0.08 -0.04 2.70 2.81 1gwbB1 VAL 252 H -0.04 0.18 0.14 -0.55 8.24 7.97 1gwbB1 VAL 252 HA -0.05 0.15 0.39 -0.75 4.13 3.87 1gwbB1 VAL 252 HB -0.10 0.00 0.10 -0.04 2.12 2.08 1gwbB1 VAL 252 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.86 1gwbB1 VAL 252 HG23 -0.08 0.03 0.06 -0.04 0.95 0.92 1gwbB1 LYS 253 H -0.01 -0.08 -0.45 -0.55 8.42 7.33 1gwbB1 LYS 253 HA 0.03 0.22 0.63 -0.75 4.32 4.45 1gwbB1 LYS 253 HB2 0.01 0.06 0.04 -0.04 1.87 1.94 1gwbB1 LYS 253 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1gwbB1 LYS 253 HG2 -0.00 0.01 -0.01 -0.04 1.46 1.42 1gwbB1 LYS 253 HG3 -0.01 -0.21 0.03 -0.04 1.46 1.23 1gwbB1 LYS 253 HD2 0.00 0.12 -0.66 -0.04 1.69 1.11 1gwbB1 LYS 253 HD3 0.00 0.02 -0.13 -0.04 1.68 1.53 1gwbB1 LYS 253 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.91 1gwbB1 LYS 253 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.87 1gwbB1 ALA 254 H -0.00 0.03 -0.14 -0.55 8.40 7.74 1gwbB1 ALA 254 HA 0.01 0.14 0.51 -0.75 4.34 4.25 1gwbB1 ALA 254 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.44 1gwbB1 MET 255 H 0.04 0.10 -1.04 -0.55 8.47 7.02 1gwbB1 MET 255 HA 0.07 0.09 0.77 -0.75 4.52 4.70 1gwbB1 THR 256 H 0.09 0.19 0.13 -0.55 8.28 8.14 1gwbB1 THR 256 HA 0.10 0.19 0.94 -0.75 4.39 4.87 1gwbB1 THR 256 HB 0.02 -0.01 -0.10 -0.04 4.32 4.20 1gwbB1 THR 256 HG23 -0.01 0.03 -0.04 -0.04 1.22 1.16 1gwbB1 SER 257 H -0.11 0.09 0.16 -0.55 8.46 8.06 1gwbB1 SER 257 HA -0.85 0.13 0.40 -0.75 4.49 3.43 1gwbB1 SER 257 HB2 -0.36 0.17 0.23 -0.04 3.95 3.95 1gwbB1 SER 257 HB3 -0.21 -0.13 0.15 -0.04 3.93 3.70 1gwbB1 ASN 258 H -0.34 0.68 0.24 -0.55 8.53 8.57 1gwbB1 ASN 258 HA -0.13 0.03 0.51 -0.75 4.76 4.42 1gwbB1 ASN 258 HB2 -0.07 0.21 -0.16 -0.04 2.88 2.82 1gwbB1 ASN 258 HB3 -0.07 -0.08 0.04 -0.04 2.79 2.65 1gwbB1 ASN 258 HD21 -0.00 0.01 -0.08 -0.04 7.03 6.91 1gwbB1 ASN 258 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.66 1gwbB1 VAL 259 H -0.23 0.23 0.14 -0.55 8.24 7.83 1gwbB1 VAL 259 HA -0.18 0.07 0.42 -0.75 4.13 3.68 1gwbB1 VAL 259 HB -0.38 0.07 0.29 -0.04 2.12 2.06 1gwbB1 VAL 259 HG13 -0.59 0.01 -0.02 -0.04 0.97 0.32 1gwbB1 VAL 259 HG23 -0.52 0.04 -0.00 -0.04 0.95 0.43 1gwbB1 ALA 260 H -0.07 0.08 -0.24 -0.55 8.40 7.63 1gwbB1 ALA 260 HA 0.18 0.16 0.31 -0.75 4.34 4.24 1gwbB1 ALA 260 HB3 0.13 0.01 0.05 -0.04 1.41 1.56 1gwbB1 SER 261 H 0.03 0.39 -0.79 -0.55 8.46 7.54 1gwbB1 SER 261 HA 0.11 0.12 0.60 -0.75 4.49 4.56 1gwbB1 SER 261 HB2 0.10 -0.13 0.08 -0.04 3.95 3.96 1gwbB1 SER 261 HB3 0.03 0.02 -0.01 -0.04 3.93 3.93 1gwbB1 VAL 262 H 0.10 0.54 -0.02 -0.55 8.24 8.31 1gwbB1 VAL 262 HA 0.41 0.02 0.61 -0.75 4.13 4.41 1gwbB1 VAL 262 HB 0.15 -0.09 -0.02 -0.04 2.12 2.11 1gwbB1 VAL 262 HG13 -0.11 0.20 0.18 -0.04 0.97 1.20 1gwbB1 VAL 262 HG23 -0.34 -0.00 -0.13 -0.04 0.95 0.44 1gwbB1 GLN 263 H 0.47 0.23 0.18 -0.55 8.47 8.80 1gwbB1 GLN 263 HA 0.20 -0.14 1.04 -0.75 4.36 4.71 1gwbB1 GLN 263 HB2 0.22 -0.22 -0.18 -0.04 2.15 1.93 1gwbB1 GLN 263 HB3 0.18 0.18 -0.30 -0.04 2.02 2.04 1gwbB1 GLN 263 HG2 0.28 0.06 0.01 -0.04 2.40 2.70 1gwbB1 GLN 263 HG3 0.21 -0.13 -0.21 -0.04 2.39 2.22 1gwbB1 GLN 263 HE21 0.11 0.02 0.04 -0.04 6.97 7.10 1gwbB1 GLN 263 HE22 0.15 0.15 -0.20 -0.04 7.69 7.74 1gwbB1 CYS 264 H 0.21 0.53 0.31 -0.55 8.50 9.00 1gwbB1 CYS 264 HA 0.24 0.35 0.65 -0.75 4.58 5.07 1gwbB1 CYS 264 HB2 0.10 -0.05 0.20 -0.04 2.97 3.17 1gwbB1 CYS 264 HB3 0.02 0.01 0.18 -0.04 2.97 3.14 1gwbB1 ASP 265 H 0.12 0.54 -0.02 -0.55 8.40 8.49 1gwbB1 ASP 265 HA 0.03 0.07 0.22 -0.75 4.63 4.19 1gwbB1 ASP 265 HB2 0.01 0.07 -0.03 -0.04 2.71 2.73 1gwbB1 ASP 265 HB3 0.01 0.03 0.15 -0.04 2.70 2.84 1gwbB1 ASN 266 H 0.16 0.24 -0.97 -0.55 8.53 7.41 1gwbB1 ASN 266 HA 0.18 -0.01 0.12 -0.75 4.76 4.29 1gwbB1 ASN 266 HB2 0.03 -0.05 -0.49 -0.04 2.88 2.33 1gwbB1 ASN 266 HB3 0.06 0.16 0.03 -0.04 2.79 3.00 1gwbB1 ASN 266 HD21 0.10 -0.08 0.02 -0.04 7.03 7.03 1gwbB1 ASN 266 HD22 0.04 0.07 -0.11 -0.04 7.74 7.71 1gwbB1 SER 267 H 0.14 0.78 -0.46 -0.55 8.46 8.39 1gwbB1 SER 267 HA 0.14 0.08 0.30 -0.75 4.49 4.25 1gwbB1 SER 267 HB2 0.13 0.13 0.08 -0.04 3.95 4.26 1gwbB1 SER 267 HB3 0.46 -0.25 0.11 -0.04 3.93 4.20 1gwbB1 ASP 268 H 0.23 0.02 -0.21 -0.55 8.40 7.89 1gwbB1 ASP 268 HA 0.14 0.04 0.15 -0.75 4.63 4.20 1gwbB1 ASP 268 HB2 0.09 -0.03 0.07 -0.04 2.71 2.80 1gwbB1 ASP 268 HB3 0.11 0.26 -0.25 -0.04 2.70 2.78 1gwbB1 LYS 269 H 0.09 0.15 -0.27 -0.55 8.42 7.84 1gwbB1 LYS 269 HA -0.11 0.27 0.88 -0.75 4.32 4.60 1gwbB1 LYS 269 HB2 -0.12 0.03 -0.02 -0.04 1.87 1.73 1gwbB1 LYS 269 HB3 -0.50 -0.02 -0.01 -0.04 1.79 1.23 1gwbB1 LYS 269 HG2 -0.17 -0.01 0.04 -0.04 1.46 1.28 1gwbB1 LYS 269 HG3 -0.38 -0.02 0.11 -0.04 1.46 1.13 1gwbB1 LYS 269 HD2 -0.12 -0.03 0.06 -0.04 1.69 1.56 1gwbB1 LYS 269 HD3 -0.16 0.03 0.14 -0.04 1.68 1.65 1gwbB1 LYS 269 HE2 -0.05 0.01 0.04 -0.04 2.99 2.94 1gwbB1 LYS 269 HE3 -0.06 0.08 0.00 -0.04 2.99 2.97 1gwbB1 PHE 270 H 0.16 -0.11 -0.41 -0.55 8.34 7.44 1gwbB1 PHE 270 HA 0.03 0.27 0.66 -0.75 4.62 4.83 1gwbB1 PHE 270 HB2 0.07 -0.09 0.18 -0.04 3.15 3.27 1gwbB1 PHE 270 HB3 0.09 0.02 0.09 -0.04 3.06 3.22 1gwbB1 PHE 270 HD2 0.06 -0.06 -0.04 -0.04 7.28 7.19 1gwbB1 PHE 270 HE2 0.03 0.02 -0.05 -0.04 7.38 7.34 1gwbB1 PHE 270 HZ 0.03 0.01 -0.04 -0.04 7.32 7.27 1gwbB1 PRO 271 HA 0.15 0.05 0.46 -0.51 4.44 4.59 1gwbB1 PRO 271 HB2 -0.04 -0.08 -0.01 -0.04 2.28 2.11 1gwbB1 PRO 271 HB3 0.22 0.11 0.00 -0.04 2.02 2.31 1gwbB1 PRO 271 HG2 0.02 0.02 -0.03 -0.04 2.03 2.01 1gwbB1 PRO 271 HG3 0.07 0.25 -0.07 -0.04 2.03 2.24 1gwbB1 PRO 271 HD2 -0.07 0.11 -0.11 -0.04 3.68 3.56 1gwbB1 PRO 271 HD3 -0.06 0.03 -0.95 -0.04 3.65 2.63 1gwbB1 VAL 272 H 0.11 0.01 0.38 -0.55 8.24 8.19 1gwbB1 VAL 272 HA 0.06 -0.06 0.40 -0.75 4.13 3.78 1gwbB1 VAL 272 HB -0.02 -0.04 0.02 -0.04 2.12 2.04 1gwbB1 VAL 272 HG13 -0.14 -0.01 -0.19 -0.04 0.97 0.59 1gwbB1 VAL 272 HG23 -0.25 0.00 -0.24 -0.04 0.95 0.43 1gwbB1 TYR 273 H 0.07 -0.09 0.23 -0.55 8.29 7.96 1gwbB1 TYR 273 HA -0.07 0.05 0.33 -0.75 4.56 4.11 1gwbB1 TYR 273 HB2 -0.15 -0.03 0.07 -0.04 3.06 2.92 1gwbB1 TYR 273 HB3 -0.16 0.74 0.83 -0.04 2.98 4.36 1gwbB1 TYR 273 HD2 -0.07 0.07 -0.20 -0.04 7.15 6.90 1gwbB1 TYR 273 HE2 -0.06 -0.04 -0.10 -0.04 6.85 6.61 1gwbB1 LYS 274 H -0.27 0.79 0.06 -0.55 8.42 8.46 1gwbB1 LYS 274 HA -0.42 0.13 0.63 -0.75 4.32 3.91 1gwbB1 LYS 274 HB2 -0.92 -0.00 -0.04 -0.04 1.87 0.87 1gwbB1 LYS 274 HB3 -0.25 0.01 -0.05 -0.04 1.79 1.46 1gwbB1 LYS 274 HG2 -0.20 -0.01 0.01 -0.04 1.46 1.22 1gwbB1 LYS 274 HG3 -0.22 -0.02 0.11 -0.04 1.46 1.28 1gwbB1 LYS 274 HD2 -0.35 0.03 0.00 -0.04 1.69 1.33 1gwbB1 LYS 274 HD3 -0.55 -0.00 -0.05 -0.04 1.68 1.04 1gwbB1 LYS 274 HE2 -0.11 -0.02 0.01 -0.04 2.99 2.83 1gwbB1 LYS 274 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.86 1gwbB1 TYR 275 H 0.06 -0.33 -0.02 -0.55 8.29 7.45 1gwbB1 TYR 275 HA 0.01 0.13 0.44 -0.75 4.56 4.38 1gwbB1 TYR 275 HB2 0.03 -0.02 0.01 -0.04 3.06 3.04 1gwbB1 TYR 275 HB3 -0.00 -0.10 0.09 -0.04 2.98 2.93 1gwbB1 TYR 275 HD2 0.05 -0.00 -0.12 -0.04 7.15 7.03 1gwbB1 TYR 275 HE2 0.04 0.09 -0.05 -0.04 6.85 6.88 1gwbB1 PRO 276 HA -0.19 0.12 0.34 -0.51 4.44 4.20 1gwbB1 PRO 276 HB2 -0.19 -0.06 0.04 -0.04 2.28 2.03 1gwbB1 PRO 276 HB3 -0.13 0.09 0.11 -0.04 2.02 2.04 1gwbB1 PRO 276 HG2 -0.45 -0.32 0.19 -0.04 2.03 1.41 1gwbB1 PRO 276 HG3 -0.11 0.08 0.12 -0.04 2.03 2.09 1gwbB1 PRO 276 HD2 -0.09 0.03 0.20 -0.04 3.68 3.78 1gwbB1 PRO 276 HD3 -0.07 0.28 0.26 -0.04 3.65 4.09 1gwbB1 GLY 277 H -0.81 0.05 0.03 -0.55 8.43 7.16 1gwbB1 GLY 277 HA2 -0.34 0.03 0.19 -0.51 4.01 3.38 1gwbB1 GLY 277 HA3 -0.23 0.18 0.53 -0.51 4.01 3.97 1gwbB1 LYS 278 H -0.16 -0.03 0.03 -0.55 8.42 7.71 1gwbB1 LYS 278 HA -0.05 0.05 0.34 -0.75 4.32 3.91 1gwbB1 LYS 278 HB2 -0.03 -0.01 0.08 -0.04 1.87 1.87 1gwbB1 LYS 278 HB3 -0.03 0.03 -0.02 -0.04 1.79 1.74 1gwbB1 LYS 278 HG2 -0.05 0.04 0.00 -0.04 1.46 1.41 1gwbB1 LYS 278 HG3 -0.09 -0.08 0.04 -0.04 1.46 1.30 1gwbB1 LYS 278 HD2 -0.02 -0.00 0.02 -0.04 1.69 1.64 1gwbB1 LYS 278 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 1gwbB1 LYS 278 HE2 -0.03 0.02 0.00 -0.04 2.99 2.94 1gwbB1 LYS 278 HE3 -0.04 -0.01 0.02 -0.04 2.99 2.93 1gwbB1 GLY 279 H -0.01 0.10 0.16 -0.55 8.43 8.14 1gwbB1 GLY 279 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 1gwbB1 GLY 279 HA3 0.01 0.07 0.48 -0.51 4.01 4.06 1gwbB1 CYS 280 H 0.01 0.17 -0.01 -0.55 8.50 8.12 1gwbB1 CYS 280 HA 0.03 0.30 1.23 -0.75 4.58 5.39 1gwbB1 CYS 280 HB2 0.05 0.15 -0.09 -0.04 2.97 3.03 1gwbB1 CYS 280 HB3 0.06 0.04 -0.10 -0.04 2.97 2.93 1gwbB1 PRO 281 HA 0.02 -0.05 0.42 -0.51 4.44 4.32 1gwbB1 PRO 281 HB2 0.03 0.16 0.10 -0.04 2.28 2.53 1gwbB1 PRO 281 HB3 0.03 -0.01 0.15 -0.04 2.02 2.15 1gwbB1 PRO 281 HG2 0.04 0.02 0.12 -0.04 2.03 2.18 1gwbB1 PRO 281 HG3 0.03 0.01 0.12 -0.04 2.03 2.15 1gwbB1 PRO 281 HD2 0.04 0.05 0.25 -0.04 3.68 3.98 1gwbB1 PRO 281 HD3 0.03 0.13 0.21 -0.04 3.65 3.98 1gwbB1 THR 282 H 0.02 0.06 0.19 -0.55 8.28 8.01 1gwbB1 THR 282 HA 0.03 0.22 0.86 -0.75 4.39 4.76 1gwbB1 THR 282 HB 0.02 0.17 0.01 -0.04 4.32 4.48 1gwbB1 THR 282 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 1gwbB1 LEU 283 H 0.02 0.14 0.13 -0.55 8.37 8.11 1gwbB1 LEU 283 HA 0.02 0.07 0.34 -0.75 4.35 4.02 1gwbB1 LEU 283 HB2 0.02 0.01 0.22 -0.04 1.64 1.84 1gwbB1 LEU 283 HB3 0.02 -0.04 0.19 -0.04 1.64 1.77 1gwbB1 LEU 283 HG 0.02 0.07 0.11 -0.04 1.64 1.81 1gwbB1 LEU 283 HD13 0.02 0.00 0.08 -0.04 0.93 0.99 1gwbB1 LEU 283 HD23 0.02 -0.01 0.05 -0.04 0.89 0.91 1gwbB1 GLY 284 H 0.02 0.41 0.40 -0.55 8.43 8.71 1gwbB1 GLY 284 HA2 0.01 0.04 0.55 -0.51 4.01 4.11 1gwbB1 GLY 284 HA3 0.01 0.03 0.40 -0.51 4.01 3.94 1gwbB1 ASP 285 H 0.01 -0.07 -0.87 -0.55 8.40 6.92 1gwbB1 ASP 285 HA 0.01 -0.14 0.31 -0.75 4.63 4.06 1gwbB1 ASP 285 HB2 0.01 -0.01 -0.04 -0.04 2.71 2.63 1gwbB1 ASP 285 HB3 0.01 0.12 -0.20 -0.04 2.70 2.59 1gwbB1 GLU 286 H 0.01 0.01 0.04 -0.55 8.60 8.11 1gwbB1 GLU 286 HA 0.01 0.03 0.22 -0.75 4.29 3.80 1gwbB1 GLU 286 HB2 0.01 -0.02 0.17 -0.04 2.09 2.21 1gwbB1 GLU 286 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 1gwbB1 GLU 286 HG2 0.01 0.30 -0.36 -0.04 2.34 2.24 1gwbB1 GLU 286 HG3 0.01 -0.12 0.06 -0.04 2.34 2.25 1gwbB1 GLY 287 H 0.01 0.03 0.14 -0.55 8.43 8.06 1gwbB1 GLY 287 HA2 0.01 -0.04 0.34 -0.51 4.01 3.81 1gwbB1 GLY 287 HA3 0.01 0.18 0.67 -0.51 4.01 4.36 1gwbB1 ASP 288 H 0.01 0.18 0.20 -0.55 8.40 8.24 1gwbB1 ASP 288 HA 0.01 0.10 0.74 -0.75 4.63 4.73 1gwbB1 ASP 288 HB2 0.01 0.01 0.13 -0.04 2.71 2.82 1gwbB1 ASP 288 HB3 0.01 0.01 -0.00 -0.04 2.70 2.67 1gwbB1 THR 289 H 0.01 0.28 0.18 -0.55 8.28 8.21 1gwbB1 THR 289 HA 0.01 0.11 0.61 -0.75 4.39 4.37 1gwbB1 THR 289 HB 0.01 -0.06 -0.15 -0.04 4.32 4.08 1gwbB1 THR 289 HG23 0.02 0.04 -0.10 -0.04 1.22 1.14 1gwbB1 ASP 290 H 0.02 0.24 0.15 -0.55 8.40 8.25 1gwbB1 ASP 290 HA 0.01 0.19 0.87 -0.75 4.63 4.95 1gwbB1 ASP 290 HB2 0.01 -0.10 0.16 -0.04 2.71 2.74 1gwbB1 ASP 290 HB3 0.01 0.03 -0.01 -0.04 2.70 2.68 1gwbB1 LEU 291 H 0.01 0.11 0.09 -0.55 8.37 8.03 1gwbB1 LEU 291 HA 0.01 0.12 0.23 -0.75 4.35 3.96 1gwbB1 LEU 291 HB2 -0.00 0.01 0.11 -0.04 1.64 1.72 1gwbB1 LEU 291 HB3 0.00 -0.01 0.14 -0.04 1.64 1.74 1gwbB1 LEU 291 HG -0.00 0.01 0.12 -0.04 1.64 1.74 1gwbB1 LEU 291 HD13 -0.01 0.01 0.06 -0.04 0.93 0.95 1gwbB1 LEU 291 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.89 1gwbB1 ASP 293 HA 0.04 -0.01 0.20 -0.75 4.63 4.11 1gwbB1 ASP 293 HB2 0.03 0.05 0.07 -0.04 2.71 2.82 1gwbB1 ASP 293 HB3 0.03 -0.04 0.08 -0.04 2.70 2.73 1gwbB1 PRO 296 HA 0.07 -0.00 0.01 -0.51 4.44 4.00 1gwbB1 PRO 296 HB2 0.06 -0.01 0.03 -0.04 2.28 2.31 1gwbB1 PRO 296 HB3 0.06 0.01 0.01 -0.04 2.02 2.06 1gwbB1 PRO 296 HG2 0.10 0.01 -0.00 -0.04 2.03 2.10 1gwbB1 PRO 296 HG3 0.13 -0.01 0.01 -0.04 2.03 2.11 1gwbB1 PRO 296 HD2 0.08 0.02 -0.00 -0.04 3.68 3.74 1gwbB1 PRO 296 HD3 0.13 -0.03 0.00 -0.04 3.65 3.70