============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. HIS 3 0.900 40.380 91.878 64.886 -99.200 -91.000 HIS 14 0.900 34.248 66.079 64.538 -99.200 -91.000 PHE 17 1.000 33.947 80.371 61.652 -99.200 -91.000 HIS 28 0.900 37.020 81.170 66.802 -99.200 -91.000 PHE 56 1.000 37.683 86.514 68.040 -99.200 -91.000 HIS 61 0.900 36.085 93.139 54.118 -99.200 -91.000 PHE 66 1.000 29.678 72.375 50.555 -99.200 -91.000 TYR 91 0.840 16.979 74.967 44.173 -99.200 -91.000 PHE 107 1.000 28.643 76.701 47.984 -99.200 -91.000 TRP 117 1.040 48.376 73.909 55.661 -99.200 -91.000 TRP6 117 1.020 48.277 75.764 57.139 -99.200 -91.000 TYR 133 0.840 45.892 66.650 48.737 -99.200 -91.000 PHE 139 1.000 46.174 65.368 39.639 -99.200 -91.000 TRP 142 1.040 48.977 77.413 43.382 -99.200 -91.000 TRP6 142 1.020 47.456 78.156 45.041 -99.200 -91.000 TRP 147 1.040 43.699 75.201 35.427 -99.200 -91.000 TRP6 147 1.020 43.346 73.056 34.481 -99.200 -91.000 HIS 151 0.900 33.008 71.726 30.603 -99.200 -91.000 TRP 167 1.040 43.157 42.430 50.527 -99.200 -91.000 TRP6 167 1.020 44.387 42.870 52.512 -99.200 -91.000 TYR 168 0.840 40.453 44.819 58.163 -99.200 -91.000 TYR 175 0.840 45.901 42.991 59.643 -99.200 -91.000 PHE 181 1.000 49.012 50.825 53.525 -99.200 -91.000 HIS 183 0.900 50.119 43.823 62.202 -99.200 -91.000 PHE 189 1.000 43.539 44.638 46.751 -99.200 -91.000 PHE 208 1.000 47.518 68.567 34.846 -99.200 -91.000 PHE 223 1.000 50.985 55.189 51.864 -99.200 -91.000 TYR 234 0.840 55.605 53.010 36.653 -99.200 -91.000 HIS 241 0.900 64.314 60.194 37.281 -99.200 -91.000 PHE 246 1.000 57.679 62.683 43.447 -99.200 -91.000 PHE 254 1.000 40.900 73.892 64.026 -99.200 -91.000 HIS 265 0.900 44.155 87.985 52.906 -99.200 -91.000 PHE 268 1.000 35.269 86.199 48.320 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3htvA1 LYS 3 HA -0.02 -0.17 0.25 -0.75 4.32 3.62 3htvA1 LYS 3 HB2 0.01 -0.09 0.07 -0.04 1.87 1.81 3htvA1 LYS 3 HB3 0.06 0.02 0.09 -0.04 1.79 1.92 3htvA1 GLN 4 H -0.03 -0.06 0.12 -0.55 8.47 7.94 3htvA1 GLN 4 HA 0.04 0.37 0.62 -0.75 4.36 4.63 3htvA1 GLN 4 HB2 -0.02 -0.10 0.14 -0.04 2.15 2.13 3htvA1 GLN 4 HB3 0.00 -0.05 -0.01 -0.04 2.02 1.92 3htvA1 GLN 4 HG2 0.02 0.02 0.06 -0.04 2.40 2.46 3htvA1 GLN 4 HG3 0.02 -0.09 0.04 -0.04 2.39 2.31 3htvA1 GLN 4 HE21 0.05 -0.02 -0.16 -0.04 6.97 6.80 3htvA1 GLN 4 HE22 0.04 -0.05 -0.03 -0.04 7.69 7.60 3htvA1 HIS 5 H 0.12 0.44 0.36 -0.55 8.41 8.78 3htvA1 HIS 5 HA 0.03 0.02 0.70 -0.75 4.63 4.63 3htvA1 HIS 5 HB2 0.07 0.10 -0.07 -0.04 3.26 3.31 3htvA1 HIS 5 HB3 0.02 -0.11 -0.13 -0.04 3.20 2.94 3htvA1 HIS 5 HD2 0.12 0.55 -0.05 -0.04 6.97 7.54 3htvA1 HIS 5 HE1 0.01 -0.11 -0.01 -0.04 7.75 7.59 3htvA1 ASN 6 H 0.10 0.12 0.20 -0.55 8.53 8.40 3htvA1 ASN 6 HA 0.21 0.26 0.96 -0.75 4.76 5.44 3htvA1 ASN 6 HB2 -0.01 -0.14 0.24 -0.04 2.88 2.94 3htvA1 ASN 6 HB3 -0.16 0.10 0.12 -0.04 2.79 2.80 3htvA1 ASN 6 HD21 0.06 0.02 -0.03 -0.04 7.03 7.05 3htvA1 ASN 6 HD22 0.02 -0.06 0.03 -0.04 7.74 7.69 3htvA1 VAL 7 H 0.22 0.92 0.40 -0.55 8.24 9.23 3htvA1 VAL 7 HA 0.06 0.18 1.00 -0.75 4.13 4.62 3htvA1 VAL 7 HB 0.05 0.02 0.01 -0.04 2.12 2.15 3htvA1 VAL 7 HG13 0.01 -0.04 -0.43 -0.04 0.97 0.47 3htvA1 VAL 7 HG23 0.10 0.00 -0.34 -0.04 0.95 0.67 3htvA1 VAL 8 H 0.09 0.57 0.34 -0.55 8.24 8.70 3htvA1 VAL 8 HA 0.15 0.11 0.74 -0.75 4.13 4.38 3htvA1 VAL 8 HB 0.22 0.07 -0.09 -0.04 2.12 2.27 3htvA1 VAL 8 HG13 0.14 0.01 -0.36 -0.04 0.97 0.72 3htvA1 VAL 8 HG23 0.16 -0.01 -0.11 -0.04 0.95 0.95 3htvA1 ALA 9 H 0.16 0.84 0.39 -0.55 8.40 9.24 3htvA1 ALA 9 HA 0.24 0.21 1.04 -0.75 4.34 5.07 3htvA1 ALA 9 HB3 0.23 -0.00 0.05 -0.04 1.41 1.64 3htvA1 GLY 10 H 0.21 0.67 0.36 -0.55 8.43 9.13 3htvA1 GLY 10 HA2 0.15 0.28 0.72 -0.51 4.01 4.66 3htvA1 GLY 10 HA3 0.13 0.01 0.37 -0.51 4.01 4.01 3htvA1 VAL 11 H 0.12 0.70 0.29 -0.55 8.24 8.80 3htvA1 VAL 11 HA 0.16 0.22 1.15 -0.75 4.13 4.90 3htvA1 VAL 11 HB 0.02 0.02 -0.01 -0.04 2.12 2.11 3htvA1 VAL 11 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.78 3htvA1 VAL 11 HG23 0.04 -0.03 -0.14 -0.04 0.95 0.78 3htvA1 ASP 12 H 0.05 0.49 0.25 -0.55 8.40 8.64 3htvA1 ASP 12 HA -0.07 0.42 0.85 -0.75 4.63 5.08 3htvA1 ASP 12 HB2 -0.01 -0.06 -0.31 -0.04 2.71 2.29 3htvA1 ASP 12 HB3 -0.03 -0.11 0.08 -0.04 2.70 2.60 3htvA1 GLY 14 HA2 -0.02 -0.11 0.30 -0.51 4.01 3.67 3htvA1 GLY 14 HA3 -0.01 -0.11 0.31 -0.51 4.01 3.69 3htvA1 ALA 15 H 0.00 0.06 0.21 -0.55 8.40 8.12 3htvA1 ALA 15 HA -0.01 0.09 0.58 -0.75 4.34 4.25 3htvA1 ALA 15 HB3 0.00 0.04 0.17 -0.04 1.41 1.58 3htvA1 THR 16 H -0.00 -0.03 0.01 -0.55 8.28 7.71 3htvA1 THR 16 HA -0.12 0.16 0.88 -0.75 4.39 4.55 3htvA1 THR 16 HB 0.05 -0.01 0.07 -0.04 4.32 4.39 3htvA1 THR 16 HG23 -0.32 0.00 -0.02 -0.04 1.22 0.84 3htvA1 HIS 17 H 0.06 0.05 0.10 -0.55 8.41 8.07 3htvA1 HIS 17 HA -0.01 0.17 1.05 -0.75 4.63 5.08 3htvA1 HIS 17 HB2 -0.05 -0.07 0.02 -0.04 3.26 3.12 3htvA1 HIS 17 HB3 -0.03 0.10 0.07 -0.04 3.20 3.30 3htvA1 HIS 17 HD2 -0.01 0.02 -0.30 -0.04 6.97 6.63 3htvA1 HIS 17 HE1 -0.03 -0.00 -0.07 -0.04 7.75 7.61 3htvA1 ILE 18 H 0.10 0.61 0.30 -0.55 8.25 8.71 3htvA1 ILE 18 HA 0.01 0.41 0.85 -0.75 4.18 4.69 3htvA1 ILE 18 HB 0.05 -0.13 0.02 -0.04 1.89 1.78 3htvA1 ILE 18 HG12 -0.04 0.20 -0.21 -0.04 1.49 1.40 3htvA1 ILE 18 HG13 -0.01 -0.16 -0.40 -0.04 1.21 0.60 3htvA1 ILE 18 HG23 0.01 0.01 -0.18 -0.04 0.93 0.73 3htvA1 ILE 18 HD13 -0.02 -0.01 -0.14 -0.04 0.88 0.66 3htvA1 ARG 19 H 0.04 0.63 0.31 -0.55 8.46 8.88 3htvA1 ARG 19 HA 0.18 0.26 1.15 -0.75 4.34 5.17 3htvA1 ARG 19 HB2 0.03 -0.05 0.17 -0.04 1.90 2.01 3htvA1 ARG 19 HB3 0.24 -0.06 0.02 -0.04 1.80 1.95 3htvA1 ARG 19 HG2 -0.32 -0.01 -0.08 -0.04 1.67 1.23 3htvA1 ARG 19 HG3 -0.10 0.02 0.01 -0.04 1.67 1.57 3htvA1 ARG 19 HD2 -0.05 -0.03 -0.28 -0.04 3.22 2.82 3htvA1 ARG 19 HD3 -0.10 -0.00 -0.01 -0.04 3.22 3.07 3htvA1 PHE 20 H 0.23 0.52 0.35 -0.55 8.34 8.89 3htvA1 PHE 20 HA 0.04 0.34 1.09 -0.75 4.62 5.33 3htvA1 PHE 20 HB2 0.05 0.06 -0.15 -0.04 3.15 3.07 3htvA1 PHE 20 HB3 0.06 -0.02 0.01 -0.04 3.06 3.08 3htvA1 PHE 20 HD2 0.09 0.04 -0.07 -0.04 7.28 7.30 3htvA1 PHE 20 HE2 0.09 -0.02 -0.10 -0.04 7.38 7.31 3htvA1 PHE 20 HZ 0.08 0.03 -0.10 -0.04 7.32 7.29 3htvA1 CYS 21 H 0.10 0.88 0.43 -0.55 8.50 9.37 3htvA1 CYS 21 HA -0.46 0.00 1.05 -0.75 4.58 4.41 3htvA1 CYS 21 HB2 -0.13 0.00 -0.15 -0.04 2.97 2.65 3htvA1 CYS 21 HB3 -0.01 0.10 -0.02 -0.04 2.97 2.99 3htvA1 LEU 22 H -0.33 0.67 0.37 -0.55 8.37 8.54 3htvA1 LEU 22 HA -0.02 0.36 1.02 -0.75 4.35 4.95 3htvA1 LEU 22 HB2 -0.24 -0.11 0.11 -0.04 1.64 1.35 3htvA1 LEU 22 HB3 -0.12 0.04 -0.07 -0.04 1.64 1.46 3htvA1 LEU 22 HG -0.26 -0.06 -0.20 -0.04 1.64 1.08 3htvA1 LEU 22 HD13 0.02 0.01 -0.22 -0.04 0.93 0.69 3htvA1 LEU 22 HD23 0.25 0.04 -0.11 -0.04 0.89 1.02 3htvA1 ARG 23 H 0.03 0.64 0.31 -0.55 8.46 8.88 3htvA1 ARG 23 HA -0.03 0.19 0.98 -0.75 4.34 4.73 3htvA1 ARG 23 HB2 0.04 -0.09 -0.16 -0.04 1.90 1.65 3htvA1 ARG 23 HB3 0.11 0.04 0.02 -0.04 1.80 1.93 3htvA1 ARG 23 HG2 0.15 0.17 -0.24 -0.04 1.67 1.70 3htvA1 ARG 23 HG3 0.03 -0.03 -0.32 -0.04 1.67 1.30 3htvA1 ARG 23 HD2 0.05 -0.07 -0.25 -0.04 3.22 2.92 3htvA1 ARG 23 HD3 0.12 0.09 -0.35 -0.04 3.22 3.04 3htvA1 THR 24 H 0.01 0.59 0.28 -0.55 8.28 8.61 3htvA1 THR 24 HA 0.06 0.30 0.69 -0.75 4.39 4.68 3htvA1 THR 24 HB 0.10 -0.00 0.22 -0.04 4.32 4.60 3htvA1 THR 24 HG23 0.04 0.05 -0.01 -0.04 1.22 1.25 3htvA1 ALA 25 H 0.03 0.50 0.32 -0.55 8.40 8.71 3htvA1 ALA 25 HA -0.08 0.13 0.44 -0.75 4.34 4.08 3htvA1 ALA 25 HB3 -0.08 0.00 0.13 -0.04 1.41 1.42 3htvA1 GLU 26 H 0.07 0.03 -0.20 -0.55 8.60 7.95 3htvA1 GLU 26 HA 0.06 0.16 0.41 -0.75 4.29 4.17 3htvA1 GLU 26 HB2 0.05 -0.07 0.03 -0.04 2.09 2.05 3htvA1 GLU 26 HB3 0.03 0.04 0.10 -0.04 1.99 2.12 3htvA1 GLU 26 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 3htvA1 GLU 26 HG3 0.02 0.05 -0.00 -0.04 2.34 2.37 3htvA1 GLY 27 H 0.14 0.53 -0.60 -0.55 8.43 7.95 3htvA1 GLY 27 HA2 -0.11 0.09 0.18 -0.51 4.01 3.66 3htvA1 GLY 27 HA3 -0.08 0.11 0.50 -0.51 4.01 4.03 3htvA1 GLU 28 H 0.03 -0.03 -0.15 -0.55 8.60 7.90 3htvA1 GLU 28 HA -0.01 0.00 0.59 -0.75 4.29 4.11 3htvA1 GLU 28 HB2 0.01 0.00 -0.09 -0.04 2.09 1.97 3htvA1 GLU 28 HB3 0.00 0.00 -0.06 -0.04 1.99 1.89 3htvA1 GLU 28 HG2 0.00 0.01 -0.07 -0.04 2.34 2.24 3htvA1 GLU 28 HG3 -0.03 0.12 -0.07 -0.04 2.34 2.32 3htvA1 THR 29 H -0.03 0.21 0.12 -0.55 8.28 8.03 3htvA1 THR 29 HA -0.07 0.15 0.74 -0.75 4.39 4.45 3htvA1 THR 29 HB -0.07 -0.01 0.14 -0.04 4.32 4.34 3htvA1 THR 29 HG23 -0.17 -0.01 -0.14 -0.04 1.22 0.86 3htvA1 LEU 30 H -0.18 0.60 0.34 -0.55 8.37 8.58 3htvA1 LEU 30 HA -0.28 0.11 0.65 -0.75 4.35 4.08 3htvA1 LEU 30 HB2 -0.31 -0.07 -0.06 -0.04 1.64 1.15 3htvA1 LEU 30 HB3 -0.45 -0.01 -0.05 -0.04 1.64 1.10 3htvA1 LEU 30 HG -1.54 0.01 -0.10 -0.04 1.64 -0.03 3htvA1 LEU 30 HD13 -0.56 0.01 -0.00 -0.04 0.93 0.33 3htvA1 LEU 30 HD23 -0.66 0.01 -0.14 -0.04 0.89 0.06 3htvA1 HIS 31 H -0.26 0.33 0.23 -0.55 8.41 8.17 3htvA1 HIS 31 HA -0.25 0.12 0.61 -0.75 4.63 4.35 3htvA1 HIS 31 HB2 -0.48 0.19 -0.23 -0.04 3.26 2.70 3htvA1 HIS 31 HB3 -0.41 -0.08 -0.08 -0.04 3.20 2.59 3htvA1 HIS 31 HD2 -0.56 -0.03 -0.26 -0.04 6.97 6.07 3htvA1 HIS 31 HE1 0.04 -0.02 -0.05 -0.04 7.75 7.68 3htvA1 CYS 32 H -0.82 0.34 0.20 -0.55 8.50 7.67 3htvA1 CYS 32 HA -0.74 0.26 0.88 -0.75 4.58 4.23 3htvA1 CYS 32 HB2 -0.89 -0.01 0.06 -0.04 2.97 2.09 3htvA1 CYS 32 HB3 -2.03 -0.04 -0.02 -0.04 2.97 0.84 3htvA1 GLU 33 H -0.34 0.62 0.37 -0.55 8.60 8.70 3htvA1 GLU 33 HA -0.05 0.09 0.61 -0.75 4.29 4.18 3htvA1 GLU 33 HB2 0.13 0.02 0.06 -0.04 2.09 2.25 3htvA1 GLU 33 HB3 -0.01 0.07 -0.09 -0.04 1.99 1.92 3htvA1 GLU 33 HG2 0.20 0.02 -0.04 -0.04 2.34 2.48 3htvA1 GLU 33 HG3 0.28 -0.02 -0.26 -0.04 2.34 2.30 3htvA1 LYS 34 H 0.18 0.23 0.18 -0.55 8.42 8.45 3htvA1 LYS 34 HA 0.17 0.31 1.11 -0.75 4.32 5.16 3htvA1 LYS 34 HB2 -0.02 -0.07 -0.01 -0.04 1.87 1.73 3htvA1 LYS 34 HB3 0.04 -0.02 0.13 -0.04 1.79 1.89 3htvA1 LYS 34 HG2 0.02 -0.00 -0.17 -0.04 1.46 1.26 3htvA1 LYS 34 HG3 0.01 0.12 0.01 -0.04 1.46 1.56 3htvA1 LYS 34 HD2 -0.50 -0.02 -0.06 -0.04 1.69 1.06 3htvA1 LYS 34 HD3 -0.38 -0.03 -0.05 -0.04 1.68 1.17 3htvA1 LYS 34 HE2 -0.25 -0.02 -0.03 -0.04 2.99 2.65 3htvA1 LYS 34 HE3 -0.35 0.01 -0.06 -0.04 2.99 2.55 3htvA1 LYS 35 H 0.14 0.65 0.33 -0.55 8.42 8.99 3htvA1 LYS 35 HA 0.11 0.15 0.86 -0.75 4.32 4.68 3htvA1 LYS 35 HB2 0.08 0.04 -0.02 -0.04 1.87 1.93 3htvA1 LYS 35 HB3 0.06 -0.01 0.06 -0.04 1.79 1.86 3htvA1 LYS 35 HG2 0.11 0.08 -0.20 -0.04 1.46 1.42 3htvA1 LYS 35 HG3 0.14 0.01 -0.24 -0.04 1.46 1.33 3htvA1 LYS 35 HD2 0.07 0.06 -0.09 -0.04 1.69 1.69 3htvA1 LYS 35 HD3 0.06 -0.04 -0.03 -0.04 1.68 1.63 3htvA1 LYS 35 HE2 0.13 0.04 -0.11 -0.04 2.99 3.00 3htvA1 LYS 35 HE3 0.07 0.01 -0.06 -0.04 2.99 2.97 3htvA1 ARG 36 H 0.04 0.14 0.17 -0.55 8.46 8.25 3htvA1 ARG 36 HA -0.20 0.31 0.86 -0.75 4.34 4.55 3htvA1 ARG 36 HB2 -0.03 -0.07 0.18 -0.04 1.90 1.93 3htvA1 ARG 36 HB3 -0.12 0.01 0.13 -0.04 1.80 1.79 3htvA1 ARG 36 HG2 -0.18 0.07 0.04 -0.04 1.67 1.57 3htvA1 ARG 36 HG3 0.03 -0.02 0.05 -0.04 1.67 1.69 3htvA1 ARG 36 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 3htvA1 ARG 36 HD3 -0.01 -0.01 0.04 -0.04 3.22 3.21 3htvA1 THR 37 H -0.12 0.58 -0.02 -0.55 8.28 8.18 3htvA1 THR 37 HA -0.02 0.06 0.15 -0.75 4.39 3.82 3htvA1 THR 37 HB -0.05 0.04 -0.05 -0.04 4.32 4.22 3htvA1 THR 37 HG23 -0.02 -0.00 -0.14 -0.04 1.22 1.01 3htvA1 ALA 38 H -0.06 0.15 -0.11 -0.55 8.40 7.84 3htvA1 ALA 38 HA -0.02 0.09 0.33 -0.75 4.34 3.99 3htvA1 ALA 38 HB3 -0.03 0.01 0.04 -0.04 1.41 1.39 3htvA1 GLU 39 H -0.02 0.16 -0.37 -0.55 8.60 7.81 3htvA1 GLU 39 HA -0.00 0.05 0.40 -0.75 4.29 3.98 3htvA1 GLU 39 HB2 0.01 0.11 0.10 -0.04 2.09 2.27 3htvA1 GLU 39 HB3 0.01 0.02 0.00 -0.04 1.99 1.98 3htvA1 GLU 39 HG2 -0.01 -0.10 0.04 -0.04 2.34 2.23 3htvA1 GLU 39 HG3 0.01 -0.03 0.07 -0.04 2.34 2.34 3htvA1 VAL 40 H -0.00 0.39 -0.09 -0.55 8.24 7.99 3htvA1 VAL 40 HA 0.00 0.07 0.35 -0.75 4.13 3.79 3htvA1 VAL 40 HB -0.01 0.08 0.02 -0.04 2.12 2.17 3htvA1 VAL 40 HG13 -0.02 0.02 -0.27 -0.04 0.97 0.66 3htvA1 VAL 40 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 3htvA1 ILE 41 H -0.01 0.43 -0.28 -0.55 8.25 7.85 3htvA1 ILE 41 HA 0.00 0.12 0.24 -0.75 4.18 3.79 3htvA1 ILE 41 HB 0.01 -0.18 0.01 -0.04 1.89 1.68 3htvA1 ILE 41 HG12 -0.01 0.14 -0.04 -0.04 1.49 1.55 3htvA1 ILE 41 HG13 0.00 -0.03 -0.19 -0.04 1.21 0.95 3htvA1 ILE 41 HG23 0.00 0.03 -0.12 -0.04 0.93 0.80 3htvA1 ILE 41 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.71 3htvA1 ALA 42 H -0.00 0.30 -0.40 -0.55 8.40 7.76 3htvA1 ALA 42 HA 0.00 -0.03 0.38 -0.75 4.34 3.94 3htvA1 ALA 42 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 3htvA1 PRO 43 HA 0.00 0.11 0.68 -0.51 4.44 4.73 3htvA1 PRO 43 HB2 0.00 -0.08 0.03 -0.04 2.28 2.19 3htvA1 PRO 43 HB3 0.00 -0.01 0.05 -0.04 2.02 2.02 3htvA1 PRO 43 HG2 0.00 0.08 -0.08 -0.04 2.03 1.99 3htvA1 PRO 43 HG3 0.00 0.02 -0.03 -0.04 2.03 1.98 3htvA1 PRO 43 HD2 0.00 0.25 -0.23 -0.04 3.68 3.66 3htvA1 PRO 43 HD3 0.00 0.07 0.00 -0.04 3.65 3.68 3htvA1 GLY 44 H 0.01 0.64 -0.53 -0.55 8.43 8.00 3htvA1 GLY 44 HA2 0.01 -0.00 0.38 -0.51 4.01 3.89 3htvA1 GLY 44 HA3 0.01 0.08 0.71 -0.51 4.01 4.31 3htvA1 LEU 45 H 0.02 0.12 0.13 -0.55 8.37 8.10 3htvA1 LEU 45 HA 0.01 0.14 0.31 -0.75 4.35 4.06 3htvA1 LEU 45 HB2 0.03 0.01 0.08 -0.04 1.64 1.72 3htvA1 LEU 45 HB3 0.04 -0.02 0.10 -0.04 1.64 1.72 3htvA1 LEU 45 HG 0.05 0.02 -0.29 -0.04 1.64 1.38 3htvA1 LEU 45 HD13 0.02 0.01 -0.09 -0.04 0.93 0.83 3htvA1 LEU 45 HD23 0.08 0.03 -0.12 -0.04 0.89 0.83 3htvA1 VAL 46 H 0.03 0.10 -0.07 -0.55 8.24 7.74 3htvA1 VAL 46 HA 0.03 0.13 0.41 -0.75 4.13 3.95 3htvA1 VAL 46 HB 0.02 -0.05 0.04 -0.04 2.12 2.09 3htvA1 VAL 46 HG13 0.01 0.03 -0.23 -0.04 0.97 0.74 3htvA1 VAL 46 HG23 0.04 0.02 -0.02 -0.04 0.95 0.95 3htvA1 SER 47 H 0.01 0.06 -0.29 -0.55 8.46 7.69 3htvA1 SER 47 HA -0.00 0.00 0.35 -0.75 4.49 4.08 3htvA1 SER 47 HB2 0.00 0.00 -0.12 -0.04 3.95 3.79 3htvA1 SER 47 HB3 0.00 0.00 -0.06 -0.04 3.93 3.83 3htvA1 GLY 48 H -0.00 0.50 -0.32 -0.55 8.43 8.06 3htvA1 GLY 48 HA2 -0.01 -0.01 0.42 -0.51 4.01 3.90 3htvA1 GLY 48 HA3 -0.01 0.39 0.32 -0.51 4.01 4.21 3htvA1 ILE 49 H -0.02 0.50 -0.08 -0.55 8.25 8.10 3htvA1 ILE 49 HA -0.09 0.04 0.42 -0.75 4.18 3.79 3htvA1 ILE 49 HB -0.01 0.02 0.08 -0.04 1.89 1.93 3htvA1 ILE 49 HG12 -0.02 0.08 -0.01 -0.04 1.49 1.50 3htvA1 ILE 49 HG13 -0.01 -0.05 -0.08 -0.04 1.21 1.03 3htvA1 ILE 49 HG23 -0.07 -0.01 -0.19 -0.04 0.93 0.62 3htvA1 ILE 49 HD13 -0.07 -0.01 -0.10 -0.04 0.88 0.66 3htvA1 GLY 50 H -0.03 0.49 -0.19 -0.55 8.43 8.16 3htvA1 GLY 50 HA2 -0.04 0.01 0.35 -0.51 4.01 3.82 3htvA1 GLY 50 HA3 -0.02 0.01 0.24 -0.51 4.01 3.73 3htvA1 GLU 51 H -0.03 0.52 -0.27 -0.55 8.60 8.28 3htvA1 GLU 51 HA -0.01 -0.01 0.31 -0.75 4.29 3.82 3htvA1 GLU 51 HB2 -0.01 -0.02 0.06 -0.04 2.09 2.08 3htvA1 GLU 51 HB3 -0.01 0.15 0.14 -0.04 1.99 2.22 3htvA1 GLU 51 HG2 -0.00 -0.03 0.03 -0.04 2.34 2.29 3htvA1 GLU 51 HG3 0.00 -0.01 0.06 -0.04 2.34 2.36 3htvA1 ILE 53 HA -0.29 -0.14 0.26 -0.75 4.18 3.26 3htvA1 ILE 53 HB -0.13 0.13 0.06 -0.04 1.89 1.91 3htvA1 ILE 53 HG12 -1.04 -0.12 -0.03 -0.04 1.49 0.27 3htvA1 ILE 53 HG13 -0.61 0.10 0.07 -0.04 1.21 0.73 3htvA1 ILE 53 HG23 0.05 -0.03 -0.17 -0.04 0.93 0.75 3htvA1 ILE 53 HD13 -0.16 -0.01 -0.10 -0.04 0.88 0.57 3htvA1 ASP 54 H -0.03 0.74 -0.43 -0.55 8.40 8.13 3htvA1 ASP 54 HA 0.03 -0.02 0.22 -0.75 4.63 4.11 3htvA1 ASP 54 HB2 -0.01 0.22 0.07 -0.04 2.71 2.95 3htvA1 ASP 54 HB3 -0.00 -0.04 -0.00 -0.04 2.70 2.61 3htvA1 GLU 55 H 0.02 0.68 0.08 -0.55 8.60 8.83 3htvA1 GLU 55 HA 0.01 0.01 0.51 -0.75 4.29 4.05 3htvA1 GLU 55 HB2 0.01 0.07 0.14 -0.04 2.09 2.28 3htvA1 GLU 55 HB3 0.04 0.02 0.06 -0.04 1.99 2.07 3htvA1 GLU 55 HG2 -0.01 -0.02 -0.19 -0.04 2.34 2.08 3htvA1 GLU 55 HG3 -0.01 -0.04 0.06 -0.04 2.34 2.31 3htvA1 GLN 56 H 0.11 0.29 -0.25 -0.55 8.47 8.07 3htvA1 GLN 56 HA -0.01 0.02 0.51 -0.75 4.36 4.13 3htvA1 GLN 56 HB2 0.33 0.17 0.03 -0.04 2.15 2.63 3htvA1 GLN 56 HB3 0.08 -0.06 -0.04 -0.04 2.02 1.96 3htvA1 GLN 56 HG2 0.24 0.04 -0.06 -0.04 2.40 2.58 3htvA1 GLN 56 HG3 0.21 -0.03 -0.10 -0.04 2.39 2.43 3htvA1 GLN 56 HE21 -0.02 -0.01 -0.11 -0.04 6.97 6.79 3htvA1 GLN 56 HE22 0.09 0.03 -0.14 -0.04 7.69 7.63 3htvA1 LEU 57 H 0.12 0.54 -0.05 -0.55 8.37 8.44 3htvA1 LEU 57 HA 0.14 -0.04 0.39 -0.75 4.35 4.09 3htvA1 LEU 57 HB2 0.06 0.08 0.10 -0.04 1.64 1.83 3htvA1 LEU 57 HB3 0.07 0.20 0.01 -0.04 1.64 1.89 3htvA1 LEU 57 HG 0.11 0.18 -0.17 -0.04 1.64 1.72 3htvA1 LEU 57 HD13 0.04 -0.01 -0.10 -0.04 0.93 0.83 3htvA1 LEU 57 HD23 0.12 -0.04 -0.27 -0.04 0.89 0.66 3htvA1 ARG 58 H 0.04 0.63 -0.13 -0.55 8.46 8.44 3htvA1 ARG 58 HA 0.02 0.03 0.44 -0.75 4.34 4.08 3htvA1 ARG 58 HB2 -0.00 0.07 0.17 -0.04 1.90 2.10 3htvA1 ARG 58 HB3 -0.01 -0.06 0.02 -0.04 1.80 1.72 3htvA1 ARG 58 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 3htvA1 ARG 58 HG3 0.01 0.20 0.05 -0.04 1.67 1.89 3htvA1 ARG 58 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.12 3htvA1 ARG 58 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.12 3htvA1 ARG 59 H -0.04 0.50 -0.10 -0.55 8.46 8.27 3htvA1 ARG 59 HA -0.14 -0.02 0.42 -0.75 4.34 3.84 3htvA1 ARG 59 HB2 -0.17 0.05 0.16 -0.04 1.90 1.89 3htvA1 ARG 59 HB3 -0.29 0.07 0.20 -0.04 1.80 1.74 3htvA1 ARG 59 HG2 -0.76 0.03 -0.18 -0.04 1.67 0.73 3htvA1 ARG 59 HG3 -0.31 -0.07 0.02 -0.04 1.67 1.27 3htvA1 ARG 59 HD2 -0.28 -0.04 -0.03 -0.04 3.22 2.83 3htvA1 ARG 59 HD3 -0.75 0.02 -0.03 -0.04 3.22 2.42 3htvA1 PHE 60 H 0.07 0.58 -0.15 -0.55 8.34 8.29 3htvA1 PHE 60 HA -0.00 0.11 0.60 -0.75 4.62 4.58 3htvA1 PHE 60 HB2 -0.07 0.04 -0.01 -0.04 3.15 3.06 3htvA1 PHE 60 HB3 -0.16 -0.03 0.03 -0.04 3.06 2.86 3htvA1 PHE 60 HD2 -0.13 0.11 -0.02 -0.04 7.28 7.20 3htvA1 PHE 60 HE2 -0.29 -0.06 -0.03 -0.04 7.38 6.96 3htvA1 PHE 60 HZ -0.03 -0.05 0.01 -0.04 7.32 7.22 3htvA1 ASN 61 H 0.07 0.26 -0.54 -0.55 8.53 7.78 3htvA1 ASN 61 HA 0.07 -0.01 0.33 -0.75 4.76 4.39 3htvA1 ASN 61 HB2 0.06 -0.01 -0.06 -0.04 2.88 2.83 3htvA1 ASN 61 HB3 0.12 0.31 0.04 -0.04 2.79 3.21 3htvA1 ASN 61 HD21 0.03 -0.13 -0.04 -0.04 7.03 6.85 3htvA1 ASN 61 HD22 0.04 0.14 -0.25 -0.04 7.74 7.63 3htvA1 ALA 62 H 0.12 0.67 0.10 -0.55 8.40 8.74 3htvA1 ALA 62 HA 0.17 0.22 0.84 -0.75 4.34 4.82 3htvA1 ALA 62 HB3 0.12 -0.04 -0.14 -0.04 1.41 1.31 3htvA1 ARG 63 H 0.12 0.71 0.41 -0.55 8.46 9.14 3htvA1 ARG 63 HA 0.03 0.15 0.83 -0.75 4.34 4.58 3htvA1 ARG 63 HB2 0.12 -0.06 0.27 -0.04 1.90 2.19 3htvA1 ARG 63 HB3 -0.06 0.05 -0.00 -0.04 1.80 1.74 3htvA1 ARG 63 HG2 0.00 0.03 0.01 -0.04 1.67 1.67 3htvA1 ARG 63 HG3 0.05 0.02 -0.06 -0.04 1.67 1.64 3htvA1 ARG 63 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 3htvA1 ARG 63 HD3 0.07 -0.04 0.00 -0.04 3.22 3.20 3htvA1 CYS 64 H -0.01 0.24 0.09 -0.55 8.50 8.28 3htvA1 CYS 64 HA 0.12 0.21 0.77 -0.75 4.58 4.93 3htvA1 CYS 64 HB2 0.06 -0.04 -0.11 -0.04 2.97 2.84 3htvA1 CYS 64 HB3 0.00 0.13 0.06 -0.04 2.97 3.13 3htvA1 HIS 65 H 0.24 0.80 0.43 -0.55 8.41 9.34 3htvA1 HIS 65 HA -0.05 0.12 0.70 -0.75 4.63 4.64 3htvA1 HIS 65 HB2 0.03 0.01 0.05 -0.04 3.26 3.31 3htvA1 HIS 65 HB3 0.02 0.13 0.19 -0.04 3.20 3.50 3htvA1 HIS 65 HD2 0.02 0.16 0.12 -0.04 6.97 7.22 3htvA1 HIS 65 HE1 0.00 -0.05 0.02 -0.04 7.75 7.68 3htvA1 GLY 66 H 0.01 0.04 -0.09 -0.55 8.43 7.85 3htvA1 GLY 66 HA2 -0.43 0.21 0.33 -0.51 4.01 3.62 3htvA1 GLY 66 HA3 -0.62 0.13 0.51 -0.51 4.01 3.51 3htvA1 LEU 67 H -0.13 0.64 0.27 -0.55 8.37 8.61 3htvA1 LEU 67 HA 0.15 0.26 0.98 -0.75 4.35 4.99 3htvA1 LEU 67 HB2 0.04 -0.01 -0.08 -0.04 1.64 1.55 3htvA1 LEU 67 HB3 0.03 0.02 0.14 -0.04 1.64 1.79 3htvA1 LEU 67 HG 0.14 -0.03 -0.19 -0.04 1.64 1.52 3htvA1 LEU 67 HD13 0.09 0.03 -0.12 -0.04 0.93 0.88 3htvA1 LEU 67 HD23 0.06 -0.01 -0.11 -0.04 0.89 0.79 3htvA1 VAL 68 H 0.20 0.57 0.21 -0.55 8.24 8.68 3htvA1 VAL 68 HA 0.22 0.32 0.61 -0.75 4.13 4.52 3htvA1 VAL 68 HB 0.16 0.10 0.14 -0.04 2.12 2.48 3htvA1 VAL 68 HG13 0.14 -0.00 -0.11 -0.04 0.97 0.96 3htvA1 VAL 68 HG23 0.16 -0.02 -0.19 -0.04 0.95 0.86 3htvA1 GLY 70 HA2 0.10 0.12 0.35 -0.51 4.01 4.06 3htvA1 GLY 70 HA3 -0.01 -0.14 0.24 -0.51 4.01 3.59 3htvA1 PHE 71 H 0.19 0.46 0.34 -0.55 8.34 8.78 3htvA1 PHE 71 HA -0.04 0.25 0.84 -0.75 4.62 4.92 3htvA1 PHE 71 HB2 -0.06 -0.03 -0.05 -0.04 3.15 2.97 3htvA1 PHE 71 HB3 -0.07 -0.01 -0.15 -0.04 3.06 2.79 3htvA1 PHE 71 HD2 -0.13 -0.05 -0.11 -0.04 7.28 6.95 3htvA1 PHE 71 HE2 -0.52 -0.01 -0.11 -0.04 7.38 6.70 3htvA1 PHE 71 HZ -0.43 -0.02 -0.12 -0.04 7.32 6.71 3htvA1 PRO 72 HA 0.06 0.00 0.67 -0.51 4.44 4.66 3htvA1 PRO 72 HB2 0.04 0.01 0.23 -0.04 2.28 2.53 3htvA1 PRO 72 HB3 0.03 0.00 0.14 -0.04 2.02 2.15 3htvA1 PRO 72 HG2 0.06 -0.07 0.09 -0.04 2.03 2.07 3htvA1 PRO 72 HG3 0.03 0.07 0.09 -0.04 2.03 2.17 3htvA1 PRO 72 HD2 0.18 0.11 0.05 -0.04 3.68 3.98 3htvA1 PRO 72 HD3 0.03 0.23 0.17 -0.04 3.65 4.04 3htvA1 ALA 73 H 0.09 0.50 0.08 -0.55 8.40 8.52 3htvA1 ALA 73 HA 0.04 0.08 0.46 -0.75 4.34 4.16 3htvA1 ALA 73 HB3 -0.00 0.03 -0.26 -0.04 1.41 1.13 3htvA1 LEU 74 H 0.02 0.10 0.07 -0.55 8.37 8.01 3htvA1 LEU 74 HA 0.04 0.15 0.60 -0.75 4.35 4.38 3htvA1 LEU 74 HB2 0.01 -0.08 -0.11 -0.04 1.64 1.43 3htvA1 LEU 74 HB3 0.02 0.10 -0.09 -0.04 1.64 1.64 3htvA1 LEU 74 HG 0.03 -0.07 -0.01 -0.04 1.64 1.56 3htvA1 LEU 74 HD13 0.03 0.02 -0.04 -0.04 0.93 0.89 3htvA1 LEU 74 HD23 0.05 0.02 -0.02 -0.04 0.89 0.91 3htvA1 VAL 75 H 0.04 0.34 0.21 -0.55 8.24 8.28 3htvA1 VAL 75 HA 0.03 0.14 0.93 -0.75 4.13 4.47 3htvA1 VAL 75 HB 0.07 0.02 0.03 -0.04 2.12 2.20 3htvA1 VAL 75 HG13 0.15 0.08 -0.27 -0.04 0.97 0.88 3htvA1 VAL 75 HG23 0.08 0.00 -0.46 -0.04 0.95 0.53 3htvA1 SER 76 H 0.04 0.62 0.28 -0.55 8.46 8.86 3htvA1 SER 76 HA 0.02 0.18 0.38 -0.75 4.49 4.31 3htvA1 SER 76 HB2 0.01 -0.03 0.13 -0.04 3.95 4.02 3htvA1 SER 76 HB3 0.02 0.09 0.12 -0.04 3.93 4.11 3htvA1 LYS 77 H 0.00 0.18 0.06 -0.55 8.42 8.11 3htvA1 LYS 77 HA -0.06 0.11 0.33 -0.75 4.32 3.96 3htvA1 LYS 77 HB2 -0.03 -0.08 -0.10 -0.04 1.87 1.62 3htvA1 LYS 77 HB3 -0.02 -0.08 0.10 -0.04 1.79 1.75 3htvA1 LYS 77 HG2 -0.08 0.14 0.03 -0.04 1.46 1.51 3htvA1 LYS 77 HG3 -0.06 -0.00 -0.18 -0.04 1.46 1.18 3htvA1 LYS 77 HD2 -0.12 -0.00 0.09 -0.04 1.69 1.61 3htvA1 LYS 77 HD3 -0.17 -0.08 -0.13 -0.04 1.68 1.26 3htvA1 LYS 77 HE2 -0.15 -0.00 0.03 -0.04 2.99 2.84 3htvA1 LYS 77 HE3 -0.11 -0.01 0.00 -0.04 2.99 2.83 3htvA1 ASP 78 H -0.01 -0.01 -0.14 -0.55 8.40 7.69 3htvA1 ASP 78 HA -0.03 0.24 0.53 -0.75 4.63 4.61 3htvA1 ASP 78 HB2 -0.02 0.09 0.15 -0.04 2.71 2.89 3htvA1 ASP 78 HB3 -0.02 0.01 0.07 -0.04 2.70 2.72 3htvA1 LYS 79 H 0.00 0.39 -0.68 -0.55 8.42 7.58 3htvA1 LYS 79 HA 0.05 0.08 0.24 -0.75 4.32 3.93 3htvA1 LYS 79 HB2 -0.01 0.14 -0.07 -0.04 1.87 1.90 3htvA1 LYS 79 HB3 0.04 0.08 0.29 -0.04 1.79 2.16 3htvA1 LYS 79 HG2 0.02 0.02 0.05 -0.04 1.46 1.50 3htvA1 LYS 79 HG3 -0.02 0.10 -0.16 -0.04 1.46 1.34 3htvA1 LYS 79 HD2 -0.02 0.00 -0.06 -0.04 1.69 1.57 3htvA1 LYS 79 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 3htvA1 LYS 79 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.89 3htvA1 LYS 79 HE3 -0.05 0.04 0.02 -0.04 2.99 2.96 3htvA1 ARG 80 H -0.02 -0.08 -0.34 -0.55 8.46 7.47 3htvA1 ARG 80 HA -0.36 0.28 0.99 -0.75 4.34 4.49 3htvA1 ARG 80 HB2 -0.06 -0.08 -0.03 -0.04 1.90 1.70 3htvA1 ARG 80 HB3 -0.13 -0.10 0.09 -0.04 1.80 1.63 3htvA1 ARG 80 HG2 -0.16 0.16 -0.02 -0.04 1.67 1.61 3htvA1 ARG 80 HG3 -0.07 0.33 -0.12 -0.04 1.67 1.77 3htvA1 ARG 80 HD2 -0.06 0.08 0.02 -0.04 3.22 3.22 3htvA1 ARG 80 HD3 -0.06 -0.08 -0.00 -0.04 3.22 3.04 3htvA1 THR 81 H 0.06 0.04 0.04 -0.55 8.28 7.87 3htvA1 THR 81 HA 0.11 0.18 0.91 -0.75 4.39 4.83 3htvA1 THR 81 HB 0.02 -0.08 0.02 -0.04 4.32 4.24 3htvA1 THR 81 HG23 0.01 0.05 -0.11 -0.04 1.22 1.13 3htvA1 ILE 82 H -0.02 0.21 0.14 -0.55 8.25 8.02 3htvA1 ILE 82 HA -0.10 0.17 0.71 -0.75 4.18 4.21 3htvA1 ILE 82 HB -0.24 -0.01 0.17 -0.04 1.89 1.77 3htvA1 ILE 82 HG12 -0.54 -0.04 0.01 -0.04 1.49 0.87 3htvA1 ILE 82 HG13 -1.23 0.04 -0.03 -0.04 1.21 -0.05 3htvA1 ILE 82 HG23 -0.27 0.05 -0.05 -0.04 0.93 0.62 3htvA1 ILE 82 HD13 -0.78 0.00 -0.24 -0.04 0.88 -0.17 3htvA1 ILE 83 H -0.03 0.53 0.10 -0.55 8.25 8.31 3htvA1 ILE 83 HA -0.01 0.17 0.70 -0.75 4.18 4.29 3htvA1 ILE 83 HB 0.00 0.00 0.06 -0.04 1.89 1.92 3htvA1 ILE 83 HG12 0.01 -0.01 -0.50 -0.04 1.49 0.95 3htvA1 ILE 83 HG13 0.01 -0.00 -0.29 -0.04 1.21 0.88 3htvA1 ILE 83 HG23 0.01 0.01 -0.25 -0.04 0.93 0.65 3htvA1 ILE 83 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.67 3htvA1 SER 84 H -0.03 0.27 0.02 -0.55 8.46 8.18 3htvA1 SER 84 HA -0.00 0.15 0.49 -0.75 4.49 4.37 3htvA1 SER 84 HB2 0.01 0.07 0.14 -0.04 3.95 4.13 3htvA1 SER 84 HB3 0.01 0.04 0.04 -0.04 3.93 3.98 3htvA1 THR 85 H 0.00 0.13 0.09 -0.55 8.28 7.95 3htvA1 THR 85 HA -0.02 0.14 0.59 -0.75 4.39 4.35 3htvA1 THR 85 HB 0.01 -0.04 0.14 -0.04 4.32 4.39 3htvA1 THR 85 HG23 0.00 0.04 -0.06 -0.04 1.22 1.17 3htvA1 PRO 86 HA 0.03 0.23 0.69 -0.51 4.44 4.88 3htvA1 PRO 86 HB2 0.08 0.01 -0.15 -0.04 2.28 2.19 3htvA1 PRO 86 HB3 0.06 -0.01 -0.15 -0.04 2.02 1.89 3htvA1 PRO 86 HG2 0.03 -0.01 0.00 -0.04 2.03 2.02 3htvA1 PRO 86 HG3 -0.04 0.03 -0.00 -0.04 2.03 1.97 3htvA1 PRO 86 HD2 -0.01 0.05 0.21 -0.04 3.68 3.89 3htvA1 PRO 86 HD3 -0.06 0.27 0.27 -0.04 3.65 4.10 3htvA1 ASN 87 H 0.03 0.22 0.13 -0.55 8.53 8.37 3htvA1 ASN 87 HA 0.02 0.14 0.68 -0.75 4.76 4.85 3htvA1 ASN 87 HB2 0.02 0.03 0.13 -0.04 2.88 3.02 3htvA1 ASN 87 HB3 0.03 -0.05 0.26 -0.04 2.79 2.99 3htvA1 ASN 87 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 3htvA1 ASN 87 HD22 0.02 -0.02 0.06 -0.04 7.74 7.77 3htvA1 LEU 88 H 0.02 0.58 -0.02 -0.55 8.37 8.41 3htvA1 LEU 88 HA 0.01 0.14 0.64 -0.75 4.35 4.39 3htvA1 LEU 88 HB2 0.05 -0.04 -0.12 -0.04 1.64 1.50 3htvA1 LEU 88 HB3 0.03 0.08 -0.07 -0.04 1.64 1.64 3htvA1 LEU 88 HG 0.07 -0.14 -0.44 -0.04 1.64 1.09 3htvA1 LEU 88 HD13 0.16 0.00 -0.09 -0.04 0.93 0.96 3htvA1 LEU 88 HD23 0.01 0.09 -0.18 -0.04 0.89 0.78 3htvA1 PRO 89 HA 0.01 0.13 0.51 -0.51 4.44 4.58 3htvA1 PRO 89 HB2 -0.00 -0.00 0.19 -0.04 2.28 2.42 3htvA1 PRO 89 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 3htvA1 PRO 89 HG2 -0.00 0.01 -0.02 -0.04 2.03 1.97 3htvA1 PRO 89 HG3 -0.02 0.06 0.09 -0.04 2.03 2.12 3htvA1 PRO 89 HD2 0.00 0.15 0.11 -0.04 3.68 3.90 3htvA1 PRO 89 HD3 -0.00 0.16 0.23 -0.04 3.65 4.00 3htvA1 LEU 90 H 0.02 0.49 -0.29 -0.55 8.37 8.04 3htvA1 LEU 90 HA 0.02 0.10 0.79 -0.75 4.35 4.50 3htvA1 LEU 90 HB2 0.03 0.06 -0.06 -0.04 1.64 1.63 3htvA1 LEU 90 HB3 0.03 -0.06 0.00 -0.04 1.64 1.57 3htvA1 LEU 90 HG 0.04 -0.07 -0.35 -0.04 1.64 1.21 3htvA1 LEU 90 HD13 0.10 0.02 -0.13 -0.04 0.93 0.88 3htvA1 LEU 90 HD23 0.03 0.03 -0.14 -0.04 0.89 0.76 3htvA1 THR 91 H 0.02 0.06 0.15 -0.55 8.28 7.95 3htvA1 THR 91 HA 0.01 0.23 0.66 -0.75 4.39 4.53 3htvA1 THR 91 HB 0.01 -0.05 0.20 -0.04 4.32 4.43 3htvA1 THR 91 HG23 0.01 0.05 0.02 -0.04 1.22 1.26 3htvA1 ALA 92 H 0.00 0.18 0.19 -0.55 8.40 8.22 3htvA1 ALA 92 HA 0.01 0.17 0.54 -0.75 4.34 4.31 3htvA1 ALA 92 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 3htvA1 ALA 93 H 0.01 0.07 -0.00 -0.55 8.40 7.92 3htvA1 ALA 93 HA 0.04 0.11 0.44 -0.75 4.34 4.18 3htvA1 ALA 93 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 3htvA1 ASP 94 H 0.03 -0.01 -0.39 -0.55 8.40 7.49 3htvA1 ASP 94 HA 0.05 0.07 0.41 -0.75 4.63 4.40 3htvA1 ASP 94 HB2 0.03 0.16 0.06 -0.04 2.71 2.92 3htvA1 ASP 94 HB3 0.04 0.04 -0.06 -0.04 2.70 2.68 3htvA1 LEU 95 H 0.03 0.29 -0.21 -0.55 8.37 7.93 3htvA1 LEU 95 HA -0.03 0.08 0.61 -0.75 4.35 4.25 3htvA1 LEU 95 HB2 -0.01 0.10 0.10 -0.04 1.64 1.80 3htvA1 LEU 95 HB3 -0.10 -0.06 0.09 -0.04 1.64 1.53 3htvA1 LEU 95 HG -0.02 0.03 -0.01 -0.04 1.64 1.60 3htvA1 LEU 95 HD13 -0.07 0.00 0.01 -0.04 0.93 0.84 3htvA1 LEU 95 HD23 -0.17 -0.01 -0.04 -0.04 0.89 0.63 3htvA1 TYR 96 H 0.15 0.23 -0.41 -0.55 8.29 7.71 3htvA1 TYR 96 HA 0.00 -0.05 0.43 -0.75 4.56 4.19 3htvA1 TYR 96 HB2 -0.00 0.02 0.09 -0.04 3.06 3.13 3htvA1 TYR 96 HB3 0.00 0.17 0.17 -0.04 2.98 3.28 3htvA1 TYR 96 HD2 0.00 0.02 -0.05 -0.04 7.15 7.09 3htvA1 TYR 96 HE2 0.00 0.00 -0.02 -0.04 6.85 6.79 3htvA1 ASP 97 H -0.41 0.12 0.24 -0.55 8.40 7.81 3htvA1 ASP 97 HA -0.24 -0.01 0.37 -0.75 4.63 3.99 3htvA1 ASP 97 HB2 -0.89 -0.02 -0.12 -0.04 2.71 1.63 3htvA1 ASP 97 HB3 -0.19 0.17 0.11 -0.04 2.70 2.75 3htvA1 LEU 98 H 0.02 0.37 -0.25 -0.55 8.37 7.97 3htvA1 LEU 98 HA 0.08 0.08 0.24 -0.75 4.35 4.00 3htvA1 LEU 98 HB2 0.06 0.15 0.04 -0.04 1.64 1.85 3htvA1 LEU 98 HB3 0.25 -0.03 0.07 -0.04 1.64 1.88 3htvA1 LEU 98 HG 0.33 -0.03 -0.20 -0.04 1.64 1.70 3htvA1 LEU 98 HD13 0.10 0.04 -0.01 -0.04 0.93 1.01 3htvA1 LEU 98 HD23 -0.01 -0.00 -0.09 -0.04 0.89 0.75 3htvA1 ALA 99 H 0.14 0.14 -0.09 -0.55 8.40 8.05 3htvA1 ALA 99 HA -0.11 0.10 0.32 -0.75 4.34 3.89 3htvA1 ALA 99 HB3 -0.43 0.05 0.14 -0.04 1.41 1.12 3htvA1 ASP 100 H -0.06 0.07 -0.17 -0.55 8.40 7.70 3htvA1 ASP 100 HA -0.06 0.09 0.38 -0.75 4.63 4.29 3htvA1 ASP 100 HB2 -0.06 0.07 0.10 -0.04 2.71 2.78 3htvA1 ASP 100 HB3 -0.04 0.01 -0.03 -0.04 2.70 2.59 3htvA1 LYS 101 H -0.00 0.48 -0.13 -0.55 8.42 8.22 3htvA1 LYS 101 HA -0.00 0.01 0.47 -0.75 4.32 4.04 3htvA1 LYS 101 HB2 0.04 0.10 0.13 -0.04 1.87 2.10 3htvA1 LYS 101 HB3 0.02 -0.09 0.02 -0.04 1.79 1.71 3htvA1 LYS 101 HG2 0.01 -0.07 0.03 -0.04 1.46 1.39 3htvA1 LYS 101 HG3 -0.00 0.18 0.07 -0.04 1.46 1.66 3htvA1 LYS 101 HD2 0.04 0.02 -0.04 -0.04 1.69 1.67 3htvA1 LYS 101 HD3 0.04 -0.09 -0.00 -0.04 1.68 1.58 3htvA1 LYS 101 HE2 0.04 0.16 0.00 -0.04 2.99 3.15 3htvA1 LYS 101 HE3 0.09 0.01 0.00 -0.04 2.99 3.05 3htvA1 LEU 102 H 0.05 0.70 -0.05 -0.55 8.37 8.53 3htvA1 LEU 102 HA 0.02 -0.01 0.45 -0.75 4.35 4.06 3htvA1 LEU 102 HB2 0.08 0.12 0.12 -0.04 1.64 1.92 3htvA1 LEU 102 HB3 0.06 0.01 -0.03 -0.04 1.64 1.63 3htvA1 LEU 102 HG 0.13 0.02 0.02 -0.04 1.64 1.76 3htvA1 LEU 102 HD13 0.30 -0.01 -0.14 -0.04 0.93 1.04 3htvA1 LEU 102 HD23 0.05 -0.01 -0.04 -0.04 0.89 0.85 3htvA1 GLU 103 H -0.03 0.50 -0.13 -0.55 8.60 8.40 3htvA1 GLU 103 HA -0.06 0.20 0.40 -0.75 4.29 4.08 3htvA1 GLU 103 HB2 -0.05 0.01 0.16 -0.04 2.09 2.17 3htvA1 GLU 103 HB3 -0.06 -0.04 -0.03 -0.04 1.99 1.81 3htvA1 GLU 103 HG2 -0.10 0.19 0.15 -0.04 2.34 2.54 3htvA1 GLU 103 HG3 -0.09 0.19 0.13 -0.04 2.34 2.53 3htvA1 ASN 104 H -0.02 0.44 -0.20 -0.55 8.53 8.20 3htvA1 ASN 104 HA -0.03 0.00 0.44 -0.75 4.76 4.42 3htvA1 ASN 104 HB2 -0.01 0.08 0.18 -0.04 2.88 3.08 3htvA1 ASN 104 HB3 -0.01 0.00 0.03 -0.04 2.79 2.77 3htvA1 ASN 104 HD21 -0.02 -0.10 -0.03 -0.04 7.03 6.84 3htvA1 ASN 104 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.60 3htvA1 THR 105 H -0.01 0.45 -0.13 -0.55 8.28 8.04 3htvA1 THR 105 HA -0.01 0.03 0.45 -0.75 4.39 4.11 3htvA1 THR 105 HB -0.00 0.07 0.12 -0.04 4.32 4.46 3htvA1 THR 105 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.05 3htvA1 LEU 106 H -0.02 0.68 -0.01 -0.55 8.37 8.47 3htvA1 LEU 106 HA -0.02 0.10 0.62 -0.75 4.35 4.29 3htvA1 LEU 106 HB2 -0.04 0.09 -0.05 -0.04 1.64 1.60 3htvA1 LEU 106 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.50 3htvA1 LEU 106 HG -0.02 -0.05 -0.01 -0.04 1.64 1.52 3htvA1 LEU 106 HD13 -0.01 -0.02 -0.13 -0.04 0.93 0.72 3htvA1 LEU 106 HD23 -0.04 0.01 -0.06 -0.04 0.89 0.76 3htvA1 ASN 107 H -0.04 0.28 -0.31 -0.55 8.53 7.91 3htvA1 ASN 107 HA -0.05 0.02 0.31 -0.75 4.76 4.29 3htvA1 ASN 107 HB2 -0.04 0.14 -0.01 -0.04 2.88 2.92 3htvA1 ASN 107 HB3 -0.05 -0.09 0.17 -0.04 2.79 2.78 3htvA1 ASN 107 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 3htvA1 ASN 107 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.70 3htvA1 CYS 108 H -0.08 0.27 -0.06 -0.55 8.50 8.08 3htvA1 CYS 108 HA -0.14 0.10 0.43 -0.75 4.58 4.21 3htvA1 CYS 108 HB2 -0.20 -0.00 -0.27 -0.04 2.97 2.47 3htvA1 CYS 108 HB3 -0.11 0.32 -0.19 -0.04 2.97 2.94 3htvA1 PRO 109 HA -0.18 -0.00 0.55 -0.51 4.44 4.30 3htvA1 PRO 109 HB2 -1.07 0.03 0.00 -0.04 2.28 1.21 3htvA1 PRO 109 HB3 -0.16 -0.01 0.10 -0.04 2.02 1.91 3htvA1 PRO 109 HG2 -0.41 0.17 0.14 -0.04 2.03 1.88 3htvA1 PRO 109 HG3 -0.16 -0.03 0.08 -0.04 2.03 1.88 3htvA1 PRO 109 HD2 -0.46 0.32 0.07 -0.04 3.68 3.57 3htvA1 PRO 109 HD3 -0.21 0.10 0.16 -0.04 3.65 3.66 3htvA1 VAL 110 H -0.12 0.18 0.21 -0.55 8.24 7.95 3htvA1 VAL 110 HA -0.03 0.29 0.98 -0.75 4.13 4.61 3htvA1 VAL 110 HB -0.14 -0.04 0.13 -0.04 2.12 2.04 3htvA1 VAL 110 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 3htvA1 VAL 110 HG23 -0.04 0.01 -0.29 -0.04 0.95 0.59 3htvA1 GLU 111 H 0.13 0.65 0.34 -0.55 8.60 9.17 3htvA1 GLU 111 HA -0.15 0.22 0.87 -0.75 4.29 4.47 3htvA1 GLU 111 HB2 0.19 -0.00 0.08 -0.04 2.09 2.32 3htvA1 GLU 111 HB3 0.07 0.06 0.10 -0.04 1.99 2.18 3htvA1 GLU 111 HG2 0.02 0.06 0.08 -0.04 2.34 2.46 3htvA1 GLU 111 HG3 0.20 -0.07 -0.32 -0.04 2.34 2.11 3htvA1 PHE 112 H 0.02 0.77 0.35 -0.55 8.34 8.93 3htvA1 PHE 112 HA 0.20 0.18 0.91 -0.75 4.62 5.16 3htvA1 PHE 112 HB2 0.05 -0.07 -0.18 -0.04 3.15 2.92 3htvA1 PHE 112 HB3 0.19 -0.04 -0.07 -0.04 3.06 3.10 3htvA1 PHE 112 HD2 0.11 -0.00 -0.36 -0.04 7.28 6.98 3htvA1 PHE 112 HE2 0.05 -0.01 -0.12 -0.04 7.38 7.25 3htvA1 PHE 112 HZ 0.04 -0.12 -0.33 -0.04 7.32 6.86 3htvA1 SER 113 H 0.34 0.29 0.19 -0.55 8.46 8.74 3htvA1 SER 113 HA 0.15 0.15 0.72 -0.75 4.49 4.75 3htvA1 SER 113 HB2 0.13 0.11 -0.21 -0.04 3.95 3.94 3htvA1 SER 113 HB3 0.14 0.01 -0.08 -0.04 3.93 3.96 3htvA1 ARG 114 H 0.10 0.19 0.18 -0.55 8.46 8.38 3htvA1 ARG 114 HA 0.12 0.29 0.73 -0.75 4.34 4.72 3htvA1 ARG 114 HB2 0.08 0.07 0.27 -0.04 1.90 2.27 3htvA1 ARG 114 HB3 0.08 -0.05 0.20 -0.04 1.80 1.99 3htvA1 ARG 114 HG2 0.08 -0.28 0.01 -0.04 1.67 1.44 3htvA1 ARG 114 HG3 0.08 0.07 0.21 -0.04 1.67 1.98 3htvA1 ARG 114 HD2 0.08 -0.02 -0.01 -0.04 3.22 3.23 3htvA1 ARG 114 HD3 0.07 -0.01 0.01 -0.04 3.22 3.25 3htvA1 ASP 115 H 0.08 0.56 0.34 -0.55 8.40 8.83 3htvA1 ASP 115 HA 0.02 0.10 0.32 -0.75 4.63 4.32 3htvA1 ASP 115 HB2 -0.03 -0.02 -0.04 -0.04 2.71 2.58 3htvA1 ASP 115 HB3 0.01 0.06 -0.16 -0.04 2.70 2.56 3htvA1 VAL 116 H 0.03 0.15 -0.19 -0.55 8.24 7.68 3htvA1 VAL 116 HA -0.18 0.02 0.34 -0.75 4.13 3.56 3htvA1 VAL 116 HB 0.23 0.02 -0.12 -0.04 2.12 2.21 3htvA1 VAL 116 HG13 0.06 -0.00 -0.04 -0.04 0.97 0.95 3htvA1 VAL 116 HG23 0.13 0.03 -0.13 -0.04 0.95 0.94 3htvA1 ASN 117 H 0.08 0.41 -0.31 -0.55 8.53 8.16 3htvA1 ASN 117 HA 0.15 0.06 0.53 -0.75 4.76 4.74 3htvA1 ASN 117 HB2 0.10 0.13 0.07 -0.04 2.88 3.14 3htvA1 ASN 117 HB3 0.13 0.04 0.04 -0.04 2.79 2.95 3htvA1 ASN 117 HD21 0.07 0.09 0.06 -0.04 7.03 7.20 3htvA1 ASN 117 HD22 0.08 -0.08 0.11 -0.04 7.74 7.80 3htvA1 LEU 118 H 0.06 0.34 -0.25 -0.55 8.37 7.97 3htvA1 LEU 118 HA 0.12 0.09 0.31 -0.75 4.35 4.11 3htvA1 LEU 118 HB2 0.02 0.20 0.18 -0.04 1.64 1.99 3htvA1 LEU 118 HB3 0.04 0.01 0.06 -0.04 1.64 1.70 3htvA1 LEU 118 HG 0.08 -0.05 -0.08 -0.04 1.64 1.55 3htvA1 LEU 118 HD13 0.10 0.03 -0.21 -0.04 0.93 0.80 3htvA1 LEU 118 HD23 0.03 0.04 -0.07 -0.04 0.89 0.84 3htvA1 GLN 119 H -0.06 0.32 -0.12 -0.55 8.47 8.05 3htvA1 GLN 119 HA 0.01 0.00 0.32 -0.75 4.36 3.94 3htvA1 GLN 119 HB2 -0.29 -0.03 0.03 -0.04 2.15 1.82 3htvA1 GLN 119 HB3 -0.63 0.09 0.05 -0.04 2.02 1.49 3htvA1 GLN 119 HG2 -0.67 -0.03 -0.08 -0.04 2.40 1.59 3htvA1 GLN 119 HG3 -0.18 0.02 -0.22 -0.04 2.39 1.97 3htvA1 GLN 119 HE21 0.07 0.03 0.02 -0.04 6.97 7.04 3htvA1 GLN 119 HE22 0.17 -0.10 -0.00 -0.04 7.69 7.72 3htvA1 LEU 120 H 0.08 0.61 -0.21 -0.55 8.37 8.30 3htvA1 LEU 120 HA 0.24 -0.01 0.26 -0.75 4.35 4.08 3htvA1 LEU 120 HB2 0.28 0.01 -0.02 -0.04 1.64 1.86 3htvA1 LEU 120 HB3 0.22 0.10 0.08 -0.04 1.64 2.00 3htvA1 LEU 120 HG 0.34 0.03 -0.43 -0.04 1.64 1.53 3htvA1 LEU 120 HD13 0.08 -0.01 -0.28 -0.04 0.93 0.68 3htvA1 LEU 120 HD23 0.29 -0.03 -0.36 -0.04 0.89 0.75 3htvA1 SER 121 H 0.18 0.51 -0.37 -0.55 8.46 8.23 3htvA1 SER 121 HA -0.08 0.01 0.31 -0.75 4.49 3.97 3htvA1 SER 121 HB2 0.19 0.01 0.14 -0.04 3.95 4.26 3htvA1 SER 121 HB3 0.22 -0.01 0.01 -0.04 3.93 4.11 3htvA1 TRP 122 H 0.25 0.50 -0.08 -0.55 7.97 8.09 3htvA1 TRP 122 HA -0.05 0.02 0.39 -0.75 4.62 4.23 3htvA1 TRP 122 HB2 -0.02 0.13 0.11 -0.04 3.23 3.41 3htvA1 TRP 122 HB3 -0.03 0.09 0.11 -0.04 3.23 3.35 3htvA1 TRP 122 HD1 -0.03 0.02 -0.19 -0.04 7.22 6.98 3htvA1 TRP 122 HE1 -0.03 -0.01 -0.11 -0.04 10.20 10.01 3htvA1 TRP 122 HE3 -0.02 0.04 -0.13 -0.04 7.59 7.44 3htvA1 TRP 122 HZ2 -0.02 0.01 -0.07 -0.04 7.44 7.31 3htvA1 TRP 122 HZ3 -0.03 0.03 -0.09 -0.04 7.13 7.00 3htvA1 TRP 122 HH2 -0.02 0.02 -0.07 -0.04 7.19 7.07 3htvA1 ASP 123 H 0.15 0.63 -0.17 -0.55 8.40 8.46 3htvA1 ASP 123 HA -0.12 -0.03 0.31 -0.75 4.63 4.04 3htvA1 ASP 123 HB2 0.08 0.12 0.02 -0.04 2.71 2.89 3htvA1 ASP 123 HB3 0.01 -0.00 -0.11 -0.04 2.70 2.55 3htvA1 VAL 124 H -0.27 0.68 -0.19 -0.55 8.24 7.91 3htvA1 VAL 124 HA -0.39 0.03 0.34 -0.75 4.13 3.36 3htvA1 VAL 124 HB -1.08 0.08 0.02 -0.04 2.12 1.10 3htvA1 VAL 124 HG13 -1.59 -0.01 -0.45 -0.04 0.97 -1.12 3htvA1 VAL 124 HG23 -0.45 0.04 -0.15 -0.04 0.95 0.35 3htvA1 VAL 125 H -0.46 0.67 -0.06 -0.55 8.24 7.84 3htvA1 VAL 125 HA -0.33 -0.05 0.45 -0.75 4.13 3.45 3htvA1 VAL 125 HB -0.38 0.09 0.13 -0.04 2.12 1.93 3htvA1 VAL 125 HG13 -0.28 -0.01 -0.13 -0.04 0.97 0.50 3htvA1 VAL 125 HG23 -0.21 0.00 0.01 -0.04 0.95 0.71 3htvA1 GLU 126 H -0.62 0.70 -0.08 -0.55 8.60 8.06 3htvA1 GLU 126 HA -0.43 0.02 0.43 -0.75 4.29 3.56 3htvA1 GLU 126 HB2 -1.17 -0.05 0.06 -0.04 2.09 0.88 3htvA1 GLU 126 HB3 -0.56 0.05 0.04 -0.04 1.99 1.49 3htvA1 GLU 126 HG2 -0.16 0.03 -0.17 -0.04 2.34 1.99 3htvA1 GLU 126 HG3 -0.23 -0.01 0.05 -0.04 2.34 2.11 3htvA1 ASN 127 H -0.28 0.41 -0.38 -0.55 8.53 7.73 3htvA1 ASN 127 HA -0.14 0.13 0.75 -0.75 4.76 4.75 3htvA1 ASN 127 HB2 -0.18 0.13 0.07 -0.04 2.88 2.86 3htvA1 ASN 127 HB3 -0.12 -0.05 0.08 -0.04 2.79 2.66 3htvA1 ASN 127 HD21 -0.06 -0.10 -0.06 -0.04 7.03 6.77 3htvA1 ASN 127 HD22 -0.14 0.60 0.09 -0.04 7.74 8.25 3htvA1 ARG 128 H -0.22 0.36 -0.43 -0.55 8.46 7.62 3htvA1 ARG 128 HA -0.15 -0.01 0.30 -0.75 4.34 3.73 3htvA1 LEU 129 H -0.25 0.59 -0.09 -0.55 8.37 8.07 3htvA1 LEU 129 HA -0.13 0.19 0.74 -0.75 4.35 4.40 3htvA1 LEU 129 HB2 -0.32 -0.00 -0.03 -0.04 1.64 1.24 3htvA1 LEU 129 HB3 -0.19 -0.07 0.01 -0.04 1.64 1.35 3htvA1 LEU 129 HG -0.16 0.12 -0.34 -0.04 1.64 1.21 3htvA1 LEU 129 HD13 -0.15 -0.02 -0.17 -0.04 0.93 0.55 3htvA1 LEU 129 HD23 -0.10 0.01 -0.16 -0.04 0.89 0.60 3htvA1 THR 130 H -0.18 0.14 -0.21 -0.55 8.28 7.48 3htvA1 THR 130 HA -0.29 0.05 0.05 -0.75 4.39 3.45 3htvA1 THR 130 HB 0.25 0.08 -0.01 -0.04 4.32 4.60 3htvA1 THR 130 HG23 -0.19 0.00 -0.08 -0.04 1.22 0.91 3htvA1 GLN 131 H 0.01 0.07 -0.39 -0.55 8.47 7.62 3htvA1 GLN 131 HA 0.12 0.17 0.69 -0.75 4.36 4.59 3htvA1 GLN 131 HB2 0.01 0.02 -0.03 -0.04 2.15 2.11 3htvA1 GLN 131 HB3 0.03 -0.00 0.11 -0.04 2.02 2.12 3htvA1 GLN 131 HG2 0.02 -0.06 -0.08 -0.04 2.40 2.24 3htvA1 GLN 131 HG3 0.01 -0.01 -0.03 -0.04 2.39 2.32 3htvA1 GLN 131 HE21 0.09 0.08 -0.16 -0.04 6.97 6.94 3htvA1 GLN 131 HE22 0.06 -0.11 -0.23 -0.04 7.69 7.37 3htvA1 GLN 132 H 0.06 0.49 -0.25 -0.55 8.47 8.23 3htvA1 GLN 132 HA 0.03 0.13 0.72 -0.75 4.36 4.48 3htvA1 GLN 132 HB2 -0.04 0.13 0.02 -0.04 2.15 2.23 3htvA1 GLN 132 HB3 -0.02 0.00 -0.01 -0.04 2.02 1.95 3htvA1 GLN 132 HG2 -0.04 0.02 -0.03 -0.04 2.40 2.31 3htvA1 GLN 132 HG3 -0.02 -0.00 0.02 -0.04 2.39 2.35 3htvA1 GLN 132 HE21 -0.05 0.06 0.01 -0.04 6.97 6.96 3htvA1 GLN 132 HE22 -0.06 0.02 -0.03 -0.04 7.69 7.58 3htvA1 LEU 133 H 0.01 0.10 0.22 -0.55 8.37 8.16 3htvA1 LEU 133 HA 0.06 0.34 0.92 -0.75 4.35 4.91 3htvA1 LEU 133 HB2 -0.01 0.05 0.15 -0.04 1.64 1.79 3htvA1 LEU 133 HB3 -0.01 -0.13 0.28 -0.04 1.64 1.74 3htvA1 LEU 133 HG -0.02 -0.12 -0.18 -0.04 1.64 1.28 3htvA1 LEU 133 HD13 -0.08 0.04 0.03 -0.04 0.93 0.88 3htvA1 LEU 133 HD23 0.01 0.05 -0.07 -0.04 0.89 0.84 3htvA1 VAL 134 H 0.09 0.64 0.21 -0.55 8.24 8.63 3htvA1 VAL 134 HA -0.08 0.24 1.02 -0.75 4.13 4.57 3htvA1 VAL 134 HB 0.02 -0.08 -0.06 -0.04 2.12 1.96 3htvA1 VAL 134 HG13 -0.13 -0.00 -0.27 -0.04 0.97 0.53 3htvA1 VAL 134 HG23 -0.09 0.02 -0.35 -0.04 0.95 0.49 3htvA1 LEU 135 H -0.15 0.67 0.41 -0.55 8.37 8.75 3htvA1 LEU 135 HA -0.39 0.18 0.94 -0.75 4.35 4.33 3htvA1 LEU 135 HB2 -0.13 0.08 0.12 -0.04 1.64 1.67 3htvA1 LEU 135 HB3 -0.16 -0.04 0.01 -0.04 1.64 1.41 3htvA1 LEU 135 HG -0.27 -0.01 0.01 -0.04 1.64 1.33 3htvA1 LEU 135 HD13 -0.51 0.01 -0.07 -0.04 0.93 0.32 3htvA1 LEU 135 HD23 0.20 0.02 -0.21 -0.04 0.89 0.86 3htvA1 ALA 136 H -0.58 0.71 0.40 -0.55 8.40 8.39 3htvA1 ALA 136 HA -0.36 0.25 1.02 -0.75 4.34 4.49 3htvA1 ALA 136 HB3 -0.41 -0.03 -0.06 -0.04 1.41 0.87 3htvA1 ALA 137 H -0.36 0.72 0.31 -0.55 8.40 8.53 3htvA1 ALA 137 HA -0.00 0.17 0.96 -0.75 4.34 4.72 3htvA1 ALA 137 HB3 0.06 -0.00 0.08 -0.04 1.41 1.50 3htvA1 TYR 138 H 0.07 1.30 0.29 -0.55 8.29 9.40 3htvA1 TYR 138 HA -0.00 0.06 0.50 -0.75 4.56 4.36 3htvA1 TYR 138 HB2 0.03 0.03 0.09 -0.04 3.06 3.16 3htvA1 TYR 138 HB3 0.01 -0.14 -0.04 -0.04 2.98 2.78 3htvA1 TYR 138 HD2 -0.00 -0.06 -0.25 -0.04 7.15 6.80 3htvA1 TYR 138 HE2 -0.00 0.02 -0.18 -0.04 6.85 6.65 3htvA1 LEU 139 H 0.04 0.78 0.27 -0.55 8.37 8.91 3htvA1 LEU 139 HA 0.07 0.22 0.63 -0.75 4.35 4.51 3htvA1 LEU 139 HB2 0.03 0.03 0.01 -0.04 1.64 1.67 3htvA1 LEU 139 HB3 -0.07 0.00 0.17 -0.04 1.64 1.70 3htvA1 LEU 139 HG 0.05 -0.10 -0.15 -0.04 1.64 1.40 3htvA1 LEU 139 HD13 0.09 0.01 -0.13 -0.04 0.93 0.85 3htvA1 LEU 139 HD23 0.11 -0.00 -0.10 -0.04 0.89 0.85 3htvA1 GLY 140 H 0.08 0.75 0.26 -0.55 8.43 8.97 3htvA1 GLY 140 HA2 0.04 -0.01 0.80 -0.51 4.01 4.33 3htvA1 GLY 140 HA3 0.05 -0.06 0.46 -0.51 4.01 3.94 3htvA1 THR 141 H 0.05 0.13 0.20 -0.55 8.28 8.10 3htvA1 THR 141 HA 0.07 -0.05 0.51 -0.75 4.39 4.16 3htvA1 THR 141 HB 0.05 0.06 0.09 -0.04 4.32 4.48 3htvA1 THR 141 HG23 0.04 0.00 0.10 -0.04 1.22 1.32 3htvA1 GLY 142 H 0.07 0.07 -0.16 -0.55 8.43 7.86 3htvA1 GLY 142 HA2 0.07 0.29 0.49 -0.51 4.01 4.35 3htvA1 GLY 142 HA3 0.07 0.06 0.24 -0.51 4.01 3.87 3htvA1 GLY 144 HA2 0.16 -0.05 0.35 -0.51 4.01 3.96 3htvA1 GLY 144 HA3 0.18 -0.12 0.26 -0.51 4.01 3.83 3htvA1 PHE 145 H 0.28 0.31 0.30 -0.55 8.34 8.68 3htvA1 PHE 145 HA 0.03 0.00 0.99 -0.75 4.62 4.88 3htvA1 PHE 145 HB2 0.05 0.00 0.01 -0.04 3.15 3.17 3htvA1 PHE 145 HB3 0.07 0.00 0.20 -0.04 3.06 3.29 3htvA1 PHE 145 HD2 0.03 -0.05 -0.04 -0.04 7.28 7.18 3htvA1 PHE 145 HE2 -0.13 -0.03 -0.08 -0.04 7.38 7.10 3htvA1 PHE 145 HZ -0.22 0.01 -0.04 -0.04 7.32 7.03 3htvA1 ALA 146 H -0.62 0.65 0.38 -0.55 8.40 8.26 3htvA1 ALA 146 HA 0.02 0.18 0.70 -0.75 4.34 4.48 3htvA1 ALA 146 HB3 0.12 -0.01 -0.14 -0.04 1.41 1.33 3htvA1 VAL 147 H 0.06 0.27 0.21 -0.55 8.24 8.24 3htvA1 VAL 147 HA -0.18 0.32 1.13 -0.75 4.13 4.64 3htvA1 VAL 147 HB 0.29 0.02 0.15 -0.04 2.12 2.54 3htvA1 VAL 147 HG13 -0.24 0.01 -0.03 -0.04 0.97 0.67 3htvA1 VAL 147 HG23 -0.42 -0.02 -0.16 -0.04 0.95 0.30 3htvA1 TRP 148 H 0.12 0.83 0.27 -0.55 7.97 8.64 3htvA1 TRP 148 HA 0.03 0.25 0.62 -0.75 4.62 4.77 3htvA1 TRP 148 HB2 -0.03 -0.07 -0.14 -0.04 3.23 2.95 3htvA1 TRP 148 HB3 -0.06 -0.05 0.07 -0.04 3.23 3.15 3htvA1 TRP 148 HD1 -0.04 0.27 -0.11 -0.04 7.22 7.30 3htvA1 TRP 148 HE1 -0.02 0.49 0.06 -0.04 10.20 10.68 3htvA1 TRP 148 HE3 0.02 -0.06 -0.27 -0.04 7.59 7.23 3htvA1 TRP 148 HZ2 -0.02 0.08 -0.18 -0.04 7.44 7.28 3htvA1 TRP 148 HZ3 0.02 -0.04 -0.08 -0.04 7.13 6.99 3htvA1 TRP 148 HH2 -0.01 0.02 -0.07 -0.04 7.19 7.10 3htvA1 ASN 150 HA -0.03 -0.00 0.20 -0.75 4.76 4.17 3htvA1 ASN 150 HB2 -0.04 -0.03 0.06 -0.04 2.88 2.84 3htvA1 ASN 150 HB3 -0.03 -0.00 0.13 -0.04 2.79 2.85 3htvA1 ASN 150 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 3htvA1 ASN 150 HD22 0.04 -0.02 -0.00 -0.04 7.74 7.71 3htvA1 GLY 151 H -0.07 0.26 0.05 -0.55 8.43 8.13 3htvA1 GLY 151 HA2 0.30 0.23 0.35 -0.51 4.01 4.38 3htvA1 GLY 151 HA3 -0.00 -0.00 0.33 -0.51 4.01 3.83 3htvA1 ALA 152 H -1.15 0.22 -0.04 -0.55 8.40 6.89 3htvA1 ALA 152 HA -1.55 0.08 0.65 -0.75 4.34 2.76 3htvA1 ALA 152 HB3 -0.33 0.04 -0.14 -0.04 1.41 0.93 3htvA1 PRO 153 HA -0.03 0.22 0.76 -0.51 4.44 4.89 3htvA1 PRO 153 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 3htvA1 PRO 153 HB3 0.11 -0.04 0.12 -0.04 2.02 2.17 3htvA1 PRO 153 HG2 0.10 0.01 0.04 -0.04 2.03 2.13 3htvA1 PRO 153 HG3 0.29 0.03 0.03 -0.04 2.03 2.34 3htvA1 PRO 153 HD2 -0.18 0.12 0.19 -0.04 3.68 3.78 3htvA1 PRO 153 HD3 -0.39 0.13 0.17 -0.04 3.65 3.51 3htvA1 TRP 154 H 0.19 0.68 0.37 -0.55 7.97 8.67 3htvA1 TRP 154 HA -0.08 0.10 0.76 -0.75 4.62 4.65 3htvA1 TRP 154 HB2 -0.10 0.13 -0.08 -0.04 3.23 3.14 3htvA1 TRP 154 HB3 -0.04 -0.05 0.06 -0.04 3.23 3.16 3htvA1 TRP 154 HD1 -0.05 0.13 -0.02 -0.04 7.22 7.24 3htvA1 TRP 154 HE1 0.00 0.03 -0.01 -0.04 10.20 10.18 3htvA1 TRP 154 HE3 0.08 0.03 -0.17 -0.04 7.59 7.48 3htvA1 TRP 154 HZ2 0.04 0.03 -0.01 -0.04 7.44 7.46 3htvA1 TRP 154 HZ3 0.33 -0.04 -0.09 -0.04 7.13 7.29 3htvA1 TRP 154 HH2 0.12 -0.01 -0.01 -0.04 7.19 7.25 3htvA1 THR 155 H -0.70 0.19 0.17 -0.55 8.28 7.39 3htvA1 THR 155 HA -0.20 0.25 0.89 -0.75 4.39 4.58 3htvA1 THR 155 HB -0.14 0.05 0.14 -0.04 4.32 4.33 3htvA1 THR 155 HG23 -0.06 0.03 -0.19 -0.04 1.22 0.96 3htvA1 GLY 156 H -2.12 0.13 0.04 -0.55 8.43 5.92 3htvA1 GLY 156 HA2 -1.10 0.13 0.33 -0.51 4.01 2.85 3htvA1 GLY 156 HA3 -0.50 0.00 0.57 -0.51 4.01 3.56 3htvA1 ALA 157 H -0.27 0.14 0.17 -0.55 8.40 7.89 3htvA1 ALA 157 HA -0.26 0.17 0.38 -0.75 4.34 3.88 3htvA1 ALA 157 HB3 -0.45 0.02 0.11 -0.04 1.41 1.05 3htvA1 HIS 158 H -0.27 0.01 -0.04 -0.55 8.41 7.57 3htvA1 HIS 158 HA -0.05 0.22 0.87 -0.75 4.63 4.92 3htvA1 HIS 158 HB2 -0.03 -0.02 0.06 -0.04 3.26 3.23 3htvA1 HIS 158 HB3 -0.02 0.03 0.17 -0.04 3.20 3.33 3htvA1 HIS 158 HD2 -0.01 0.01 0.00 -0.04 6.97 6.93 3htvA1 HIS 158 HE1 -0.01 0.04 -0.04 -0.04 7.75 7.70 3htvA1 GLY 159 H -0.16 0.22 -0.38 -0.55 8.43 7.57 3htvA1 GLY 159 HA2 -0.12 0.05 0.26 -0.51 4.01 3.69 3htvA1 GLY 159 HA3 -0.03 0.12 0.41 -0.51 4.01 4.00 3htvA1 VAL 160 H -0.01 -0.13 -0.28 -0.55 8.24 7.28 3htvA1 VAL 160 HA 0.03 0.25 0.77 -0.75 4.13 4.42 3htvA1 VAL 160 HB 0.05 -0.00 0.10 -0.04 2.12 2.22 3htvA1 VAL 160 HG13 0.03 0.03 -0.19 -0.04 0.97 0.81 3htvA1 VAL 160 HG23 0.07 -0.04 -0.07 -0.04 0.95 0.87 3htvA1 ALA 161 H -0.07 0.55 -0.16 -0.55 8.40 8.18 3htvA1 ALA 161 HA 0.13 -0.05 0.41 -0.75 4.34 4.08 3htvA1 ALA 161 HB3 0.07 -0.01 -0.20 -0.04 1.41 1.23 3htvA1 GLY 162 H 0.27 0.05 0.14 -0.55 8.43 8.34 3htvA1 GLY 162 HA2 0.33 -0.00 0.26 -0.51 4.01 4.09 3htvA1 GLY 162 HA3 0.42 0.21 0.41 -0.51 4.01 4.54 3htvA1 GLU 163 H 0.11 0.09 -0.04 -0.55 8.60 8.21 3htvA1 GLU 163 HA 0.09 0.18 0.61 -0.75 4.29 4.42 3htvA1 GLU 163 HB2 0.06 -0.02 0.09 -0.04 2.09 2.18 3htvA1 GLU 163 HB3 0.06 -0.00 0.08 -0.04 1.99 2.08 3htvA1 GLU 163 HG2 0.09 0.21 -0.20 -0.04 2.34 2.40 3htvA1 GLU 163 HG3 0.06 -0.04 0.01 -0.04 2.34 2.32 3htvA1 GLU 185 HA 0.04 0.20 0.21 -0.75 4.29 3.98 3htvA1 GLU 185 HB2 0.02 -0.06 0.89 -0.04 2.09 2.90 3htvA1 GLU 185 HB3 0.03 0.03 -4.07 -0.04 1.99 -2.05 3htvA1 GLU 185 HG2 0.00 -0.04 -0.05 -0.04 2.34 2.21 3htvA1 GLU 185 HG3 0.00 0.01 -0.50 -0.04 2.34 1.82 3htvA1 THR 186 H 0.04 0.12 0.11 -0.55 8.28 8.00 3htvA1 THR 186 HA 0.06 0.12 0.67 -0.75 4.39 4.48 3htvA1 THR 186 HB 0.06 0.01 0.09 -0.04 4.32 4.43 3htvA1 THR 186 HG23 0.04 0.01 0.05 -0.04 1.22 1.28 3htvA1 ASN 187 H 0.06 0.08 0.07 -0.55 8.53 8.19 3htvA1 ASN 187 HA 0.16 0.14 0.60 -0.75 4.76 4.91 3htvA1 CYS 188 H 0.06 0.18 -0.84 -0.55 8.50 7.35 3htvA1 CYS 188 HA 0.02 0.06 0.47 -0.75 4.58 4.37 3htvA1 CYS 188 HB2 -0.02 0.03 -0.02 -0.04 2.97 2.92 3htvA1 CYS 188 HB3 0.02 0.09 0.09 -0.04 2.97 3.12 3htvA1 SER 189 H 0.11 0.26 0.01 -0.55 8.46 8.29 3htvA1 SER 189 HA 0.10 0.08 0.43 -0.75 4.49 4.34 3htvA1 SER 189 HB2 0.09 0.13 -0.04 -0.04 3.95 4.09 3htvA1 SER 189 HB3 0.08 0.14 -0.13 -0.04 3.93 3.98 3htvA1 GLY 190 H 0.10 0.64 0.18 -0.55 8.43 8.80 3htvA1 GLY 190 HA2 0.14 0.03 0.31 -0.51 4.01 3.98 3htvA1 GLY 190 HA3 0.10 -0.03 0.10 -0.51 4.01 3.67 3htvA1 ALA 192 HA 0.20 -0.05 0.29 -0.75 4.34 4.02 3htvA1 ALA 192 HB3 0.23 0.11 0.04 -0.04 1.41 1.75 3htvA1 LEU 193 H 0.22 0.56 -0.72 -0.55 8.37 7.87 3htvA1 LEU 193 HA 0.40 0.01 0.45 -0.75 4.35 4.46 3htvA1 LEU 193 HB2 0.19 0.12 0.12 -0.04 1.64 2.04 3htvA1 LEU 193 HB3 0.20 -0.06 -0.03 -0.04 1.64 1.71 3htvA1 LEU 193 HG 0.21 0.06 -0.04 -0.04 1.64 1.84 3htvA1 LEU 193 HD13 0.32 -0.01 -0.09 -0.04 0.93 1.11 3htvA1 LEU 193 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 3htvA1 ARG 194 H 0.16 0.62 0.35 -0.55 8.46 9.05 3htvA1 ARG 194 HA 0.14 0.01 0.45 -0.75 4.34 4.18 3htvA1 ARG 194 HB2 0.08 0.06 0.11 -0.04 1.90 2.11 3htvA1 ARG 194 HB3 0.09 0.01 0.02 -0.04 1.80 1.88 3htvA1 ARG 194 HG2 0.07 0.01 -0.19 -0.04 1.67 1.52 3htvA1 ARG 194 HG3 0.05 -0.04 0.02 -0.04 1.67 1.66 3htvA1 ARG 195 H 0.14 0.18 -0.23 -0.55 8.46 8.00 3htvA1 ARG 195 HA 0.05 0.02 0.27 -0.75 4.34 3.93 3htvA1 ARG 195 HB2 0.08 -0.02 0.04 -0.04 1.90 1.95 3htvA1 ARG 195 HB3 0.11 0.12 0.07 -0.04 1.80 2.06 3htvA1 ARG 195 HG2 0.02 0.02 -0.14 -0.04 1.67 1.54 3htvA1 ARG 195 HG3 0.02 -0.02 0.01 -0.04 1.67 1.64 3htvA1 ARG 195 HD2 0.04 -0.02 -0.03 -0.04 3.22 3.16 3htvA1 ARG 195 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 3htvA1 TRP 196 H 0.22 0.49 -0.23 -0.55 7.97 7.91 3htvA1 TRP 196 HA -0.30 0.02 0.49 -0.75 4.62 4.07 3htvA1 TRP 196 HB2 -1.12 0.00 0.07 -0.04 3.23 2.13 3htvA1 TRP 196 HB3 -0.15 0.11 0.14 -0.04 3.23 3.29 3htvA1 TRP 196 HD1 -0.73 -0.00 0.01 -0.04 7.22 6.46 3htvA1 TRP 196 HE1 -0.07 -0.05 -0.01 -0.04 10.20 10.03 3htvA1 TRP 196 HE3 0.10 0.14 -0.04 -0.04 7.59 7.75 3htvA1 TRP 196 HZ2 0.06 -0.04 0.00 -0.04 7.44 7.41 3htvA1 TRP 196 HZ3 0.22 -0.02 -0.02 -0.04 7.13 7.27 3htvA1 TRP 196 HH2 0.17 -0.02 0.00 -0.04 7.19 7.30 3htvA1 TYR 197 H 0.34 0.60 -0.04 -0.55 8.29 8.64 3htvA1 TYR 197 HA -0.69 -0.02 0.47 -0.75 4.56 3.57 3htvA1 TYR 197 HB2 0.18 0.01 0.15 -0.04 3.06 3.36 3htvA1 TYR 197 HB3 0.01 0.13 0.23 -0.04 2.98 3.32 3htvA1 TYR 197 HD2 0.00 0.03 -0.08 -0.04 7.15 7.06 3htvA1 TYR 197 HE2 -0.25 0.04 -0.13 -0.04 6.85 6.46 3htvA1 GLU 198 H 0.01 0.49 -0.21 -0.55 8.60 8.35 3htvA1 GLU 198 HA -0.20 0.03 0.37 -0.75 4.29 3.74 3htvA1 GLU 198 HB2 -0.01 0.09 0.04 -0.04 2.09 2.16 3htvA1 GLU 198 HB3 -0.04 -0.06 0.05 -0.04 1.99 1.89 3htvA1 GLU 198 HG2 0.09 -0.06 -0.01 -0.04 2.34 2.32 3htvA1 GLU 198 HG3 0.20 0.07 0.02 -0.04 2.34 2.59 3htvA1 GLN 199 H -0.36 0.35 -0.52 -0.55 8.47 7.39 3htvA1 GLN 199 HA -0.17 -0.04 0.37 -0.75 4.36 3.76 3htvA1 GLN 199 HB2 -0.49 0.12 0.09 -0.04 2.15 1.83 3htvA1 GLN 199 HB3 -0.23 -0.11 0.01 -0.04 2.02 1.64 3htvA1 GLN 199 HG2 -0.15 -0.09 0.07 -0.04 2.40 2.19 3htvA1 GLN 199 HG3 -0.27 0.19 0.22 -0.04 2.39 2.50 3htvA1 GLN 199 HE21 -0.02 -0.08 0.01 -0.04 6.97 6.85 3htvA1 GLN 199 HE22 -0.09 0.01 -0.02 -0.04 7.69 7.54 3htvA1 GLN 200 H -0.42 0.43 -0.18 -0.55 8.47 7.75 3htvA1 GLN 200 HA -0.20 0.07 0.48 -0.75 4.36 3.96 3htvA1 GLN 200 HB2 -0.18 -0.01 0.11 -0.04 2.15 2.03 3htvA1 GLN 200 HB3 -0.18 0.05 -0.09 -0.04 2.02 1.75 3htvA1 GLN 200 HG2 -0.37 -0.04 -0.10 -0.04 2.40 1.84 3htvA1 GLN 200 HG3 -0.30 0.14 -0.20 -0.04 2.39 1.98 3htvA1 GLN 200 HE21 -0.08 -0.07 -0.01 -0.04 6.97 6.76 3htvA1 GLN 200 HE22 -0.14 0.09 -0.02 -0.04 7.69 7.58 3htvA1 PRO 201 HA -0.28 0.04 0.48 -0.51 4.44 4.17 3htvA1 PRO 201 HB2 -0.14 -0.01 0.00 -0.04 2.28 2.09 3htvA1 PRO 201 HB3 -0.14 0.02 0.08 -0.04 2.02 1.94 3htvA1 PRO 201 HG2 -0.11 0.00 0.08 -0.04 2.03 1.96 3htvA1 PRO 201 HG3 -0.12 0.04 0.07 -0.04 2.03 1.98 3htvA1 PRO 201 HD2 -0.15 0.07 0.19 -0.04 3.68 3.76 3htvA1 PRO 201 HD3 -0.14 0.14 0.19 -0.04 3.65 3.79 3htvA1 ARG 202 H -0.39 0.16 0.22 -0.55 8.46 7.91 3htvA1 ARG 202 HA -0.38 0.13 0.86 -0.75 4.34 4.19 3htvA1 ARG 202 HB2 -0.75 0.08 0.12 -0.04 1.90 1.30 3htvA1 ARG 202 HB3 -1.25 -0.11 0.08 -0.04 1.80 0.49 3htvA1 ARG 202 HG2 -1.07 0.19 0.03 -0.04 1.67 0.77 3htvA1 ARG 202 HG3 -1.53 -0.07 0.04 -0.04 1.67 0.07 3htvA1 ARG 202 HD2 -0.48 -0.13 0.01 -0.04 3.22 2.58 3htvA1 ARG 202 HD3 -0.50 0.10 -0.24 -0.04 3.22 2.54 3htvA1 ASN 203 H -0.17 0.16 0.12 -0.55 8.53 8.09 3htvA1 ASN 203 HA -0.08 0.11 0.50 -0.75 4.76 4.53 3htvA1 ASN 203 HB2 0.05 0.00 0.07 -0.04 2.88 2.96 3htvA1 ASN 203 HB3 -0.01 0.00 0.11 -0.04 2.79 2.85 3htvA1 ASN 203 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 3htvA1 ASN 203 HD22 0.02 0.01 0.02 -0.04 7.74 7.76 3htvA1 TYR 204 H -0.54 0.13 -0.36 -0.55 8.29 6.97 3htvA1 TYR 204 HA -0.03 0.17 0.77 -0.75 4.56 4.71 3htvA1 TYR 204 HB2 0.03 0.05 -0.04 -0.04 3.06 3.06 3htvA1 TYR 204 HB3 -0.49 0.00 -0.12 -0.04 2.98 2.33 3htvA1 TYR 204 HD2 0.03 0.09 -0.28 -0.04 7.15 6.95 3htvA1 TYR 204 HE2 0.21 0.00 -0.06 -0.04 6.85 6.96 3htvA1 PRO 205 HA 0.09 0.16 0.54 -0.51 4.44 4.72 3htvA1 PRO 205 HB2 0.04 -0.10 0.04 -0.04 2.28 2.22 3htvA1 PRO 205 HB3 0.05 0.10 0.10 -0.04 2.02 2.23 3htvA1 PRO 205 HG2 0.13 -0.09 0.04 -0.04 2.03 2.07 3htvA1 PRO 205 HG3 0.09 0.10 0.06 -0.04 2.03 2.24 3htvA1 PRO 205 HD2 0.23 0.10 0.18 -0.04 3.68 4.15 3htvA1 PRO 205 HD3 0.11 0.20 0.17 -0.04 3.65 4.09 3htvA1 LEU 206 H -0.31 0.17 0.15 -0.55 8.37 7.83 3htvA1 LEU 206 HA -0.77 0.13 0.34 -0.75 4.35 3.30 3htvA1 LEU 206 HB2 -1.08 0.06 0.13 -0.04 1.64 0.71 3htvA1 LEU 206 HB3 -0.30 -0.06 0.12 -0.04 1.64 1.35 3htvA1 LEU 206 HG -0.13 0.01 -0.23 -0.04 1.64 1.26 3htvA1 LEU 206 HD13 -0.18 0.00 -0.01 -0.04 0.93 0.71 3htvA1 LEU 206 HD23 -0.12 0.01 0.00 -0.04 0.89 0.74 3htvA1 ARG 207 H -0.04 0.04 -0.18 -0.55 8.46 7.74 3htvA1 ARG 207 HA 0.06 0.12 0.39 -0.75 4.34 4.15 3htvA1 ARG 207 HB2 0.02 -0.04 0.07 -0.04 1.90 1.91 3htvA1 ARG 207 HB3 0.05 -0.02 0.01 -0.04 1.80 1.79 3htvA1 ARG 207 HG2 0.07 0.05 -0.09 -0.04 1.67 1.65 3htvA1 ARG 207 HG3 0.06 0.06 0.04 -0.04 1.67 1.79 3htvA1 ARG 207 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 3htvA1 ARG 207 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.15 3htvA1 ASP 208 H 0.15 0.23 -0.43 -0.55 8.40 7.80 3htvA1 ASP 208 HA 0.14 0.19 0.65 -0.75 4.63 4.86 3htvA1 ASP 208 HB2 0.30 0.10 0.05 -0.04 2.71 3.12 3htvA1 ASP 208 HB3 0.27 -0.07 0.15 -0.04 2.70 3.01 3htvA1 LEU 209 H 0.16 0.51 -0.37 -0.55 8.37 8.12 3htvA1 LEU 209 HA 0.25 -0.01 0.30 -0.75 4.35 4.13 3htvA1 LEU 209 HB2 0.23 0.10 0.14 -0.04 1.64 2.07 3htvA1 LEU 209 HB3 -0.06 0.05 0.10 -0.04 1.64 1.68 3htvA1 LEU 209 HG 0.33 -0.07 -0.02 -0.04 1.64 1.83 3htvA1 LEU 209 HD13 0.39 -0.01 -0.01 -0.04 0.93 1.26 3htvA1 LEU 209 HD23 -0.83 -0.00 -0.29 -0.04 0.89 -0.27 3htvA1 PHE 210 H 0.13 0.27 -0.15 -0.55 8.34 8.04 3htvA1 PHE 210 HA -0.01 -0.01 0.38 -0.75 4.62 4.23 3htvA1 PHE 210 HB2 0.05 0.27 -0.05 -0.04 3.15 3.38 3htvA1 PHE 210 HB3 -0.04 0.11 -0.13 -0.04 3.06 2.96 3htvA1 PHE 210 HD2 0.03 0.04 0.02 -0.04 7.28 7.33 3htvA1 PHE 210 HE2 0.08 0.03 -0.02 -0.04 7.38 7.43 3htvA1 PHE 210 HZ 0.20 -0.01 -0.06 -0.04 7.32 7.41 3htvA1 VAL 211 H 0.04 0.25 -0.32 -0.55 8.24 7.66 3htvA1 VAL 211 HA -0.10 0.05 0.46 -0.75 4.13 3.79 3htvA1 VAL 211 HB -0.30 0.13 0.11 -0.04 2.12 2.02 3htvA1 VAL 211 HG13 -0.39 -0.02 -0.06 -0.04 0.97 0.47 3htvA1 VAL 211 HG23 -0.00 -0.00 -0.06 -0.04 0.95 0.84 3htvA1 HIS 212 H -0.20 0.31 -0.12 -0.55 8.41 7.86 3htvA1 HIS 212 HA -0.12 0.17 0.77 -0.75 4.63 4.69 3htvA1 HIS 212 HB2 -1.16 0.05 0.00 -0.04 3.26 2.11 3htvA1 HIS 212 HB3 -0.38 -0.04 0.03 -0.04 3.20 2.78 3htvA1 HIS 212 HD2 -0.19 0.17 -0.03 -0.04 6.97 6.87 3htvA1 HIS 212 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.66 3htvA1 ALA 213 H -0.09 0.66 0.13 -0.55 8.40 8.55 3htvA1 ALA 213 HA 0.05 0.14 0.87 -0.75 4.34 4.65 3htvA1 ALA 213 HB3 0.21 0.01 0.07 -0.04 1.41 1.66 3htvA1 GLU 214 H -0.01 0.29 -0.13 -0.55 8.60 8.20 3htvA1 GLU 214 HA 0.08 0.04 0.37 -0.75 4.29 4.02 3htvA1 GLU 214 HB2 0.08 0.34 0.20 -0.04 2.09 2.66 3htvA1 GLU 214 HB3 0.00 -0.05 0.06 -0.04 1.99 1.96 3htvA1 GLU 214 HG2 -0.02 -0.03 -0.20 -0.04 2.34 2.06 3htvA1 GLU 214 HG3 0.03 -0.02 0.08 -0.04 2.34 2.39 3htvA1 ASN 215 H -0.01 0.09 -0.33 -0.55 8.53 7.74 3htvA1 ASN 215 HA -0.02 0.17 0.55 -0.75 4.76 4.70 3htvA1 ASN 215 HB2 0.01 0.02 -0.03 -0.04 2.88 2.84 3htvA1 ASN 215 HB3 -0.00 -0.00 0.09 -0.04 2.79 2.84 3htvA1 ASN 215 HD21 -0.02 0.01 -0.09 -0.04 7.03 6.88 3htvA1 ASN 215 HD22 -0.02 0.04 -0.07 -0.04 7.74 7.64 3htvA1 ALA 216 H -0.04 0.47 -0.40 -0.55 8.40 7.89 3htvA1 ALA 216 HA 0.06 0.11 0.52 -0.75 4.34 4.27 3htvA1 ALA 216 HB3 -0.06 -0.01 0.14 -0.04 1.41 1.44 3htvA1 PRO 217 HA -0.01 0.10 0.42 -0.51 4.44 4.44 3htvA1 PRO 217 HB2 0.08 -0.02 0.11 -0.04 2.28 2.41 3htvA1 PRO 217 HB3 0.03 0.05 0.09 -0.04 2.02 2.15 3htvA1 PRO 217 HG2 0.06 0.03 0.11 -0.04 2.03 2.19 3htvA1 PRO 217 HG3 0.03 0.08 0.12 -0.04 2.03 2.22 3htvA1 PRO 217 HD2 0.10 0.06 0.25 -0.04 3.68 4.05 3htvA1 PRO 217 HD3 0.05 0.29 0.29 -0.04 3.65 4.23 3htvA1 PHE 218 H 0.06 0.12 -0.19 -0.55 8.34 7.78 3htvA1 PHE 218 HA -0.12 0.08 0.44 -0.75 4.62 4.27 3htvA1 PHE 218 HB2 -0.10 0.01 0.06 -0.04 3.15 3.08 3htvA1 PHE 218 HB3 -0.79 -0.01 0.01 -0.04 3.06 2.24 3htvA1 PHE 218 HD2 -0.46 -0.01 -0.16 -0.04 7.28 6.61 3htvA1 PHE 218 HE2 0.02 -0.01 -0.12 -0.04 7.38 7.23 3htvA1 PHE 218 HZ 0.09 0.00 -0.09 -0.04 7.32 7.28 3htvA1 VAL 219 H -0.29 0.14 -0.24 -0.55 8.24 7.30 3htvA1 VAL 219 HA -0.27 0.02 0.46 -0.75 4.13 3.60 3htvA1 VAL 219 HB -0.23 0.19 0.10 -0.04 2.12 2.14 3htvA1 VAL 219 HG13 -0.09 -0.01 -0.08 -0.04 0.97 0.74 3htvA1 VAL 219 HG23 -0.67 -0.03 -0.01 -0.04 0.95 0.19 3htvA1 GLN 220 H -0.12 0.55 -0.12 -0.55 8.47 8.24 3htvA1 GLN 220 HA -0.06 0.04 0.51 -0.75 4.36 4.10 3htvA1 GLN 220 HB2 -0.06 0.06 0.07 -0.04 2.15 2.19 3htvA1 GLN 220 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.89 3htvA1 GLN 220 HG2 -0.05 0.22 0.07 -0.04 2.40 2.60 3htvA1 GLN 220 HG3 -0.03 -0.04 -0.04 -0.04 2.39 2.24 3htvA1 GLN 220 HE21 -0.06 -0.09 -0.03 -0.04 6.97 6.75 3htvA1 GLN 220 HE22 -0.03 0.48 0.01 -0.04 7.69 8.11 3htvA1 SER 221 H -0.16 0.49 -0.15 -0.55 8.46 8.10 3htvA1 SER 221 HA -0.09 -0.00 0.48 -0.75 4.49 4.12 3htvA1 SER 221 HB2 -0.30 0.12 0.18 -0.04 3.95 3.91 3htvA1 SER 221 HB3 -0.17 -0.04 0.02 -0.04 3.93 3.70 3htvA1 LEU 222 H -0.35 0.43 -0.19 -0.55 8.37 7.72 3htvA1 LEU 222 HA -0.18 0.10 0.60 -0.75 4.35 4.11 3htvA1 LEU 222 HB2 -0.41 0.06 0.12 -0.04 1.64 1.36 3htvA1 LEU 222 HB3 -0.15 0.13 0.17 -0.04 1.64 1.75 3htvA1 LEU 222 HG -0.01 -0.08 0.02 -0.04 1.64 1.54 3htvA1 LEU 222 HD13 0.07 0.01 -0.11 -0.04 0.93 0.86 3htvA1 LEU 222 HD23 0.17 -0.01 -0.28 -0.04 0.89 0.74 3htvA1 LEU 223 H -0.06 0.59 -0.04 -0.55 8.37 8.31 3htvA1 LEU 223 HA 0.04 0.00 0.52 -0.75 4.35 4.15 3htvA1 LEU 223 HB2 -0.04 0.11 0.15 -0.04 1.64 1.82 3htvA1 LEU 223 HB3 -0.05 -0.03 -0.02 -0.04 1.64 1.51 3htvA1 LEU 223 HG 0.05 0.12 0.07 -0.04 1.64 1.84 3htvA1 LEU 223 HD13 -0.08 -0.02 -0.02 -0.04 0.93 0.77 3htvA1 LEU 223 HD23 -0.17 -0.02 -0.03 -0.04 0.89 0.63 3htvA1 GLU 224 H -0.04 0.58 -0.13 -0.55 8.60 8.47 3htvA1 GLU 224 HA 0.05 0.07 0.47 -0.75 4.29 4.13 3htvA1 GLU 224 HB2 -0.02 0.07 0.16 -0.04 2.09 2.26 3htvA1 GLU 224 HB3 0.03 -0.05 -0.04 -0.04 1.99 1.89 3htvA1 GLU 224 HG2 0.00 0.06 0.01 -0.04 2.34 2.38 3htvA1 GLU 224 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.23 3htvA1 ASN 225 H -0.05 0.58 -0.13 -0.55 8.53 8.38 3htvA1 ASN 225 HA -0.06 -0.01 0.51 -0.75 4.76 4.44 3htvA1 ASN 225 HB2 -0.06 0.17 0.25 -0.04 2.88 3.20 3htvA1 ASN 225 HB3 -0.03 -0.02 -0.09 -0.04 2.79 2.61 3htvA1 ASN 225 HD21 -0.03 -0.07 -0.02 -0.04 7.03 6.87 3htvA1 ASN 225 HD22 -0.03 0.05 -0.04 -0.04 7.74 7.68 3htvA1 ALA 226 H 0.01 0.62 -0.07 -0.55 8.40 8.41 3htvA1 ALA 226 HA 0.03 0.00 0.47 -0.75 4.34 4.09 3htvA1 ALA 226 HB3 0.08 0.03 0.07 -0.04 1.41 1.55 3htvA1 ALA 227 H 0.04 0.55 -0.23 -0.55 8.40 8.22 3htvA1 ALA 227 HA 0.10 0.01 0.47 -0.75 4.34 4.16 3htvA1 ALA 227 HB3 0.14 0.08 0.16 -0.04 1.41 1.75 3htvA1 ARG 228 H -0.08 0.54 -0.10 -0.55 8.46 8.26 3htvA1 ARG 228 HA -0.44 0.04 0.49 -0.75 4.34 3.67 3htvA1 ARG 228 HB2 -0.16 0.13 0.17 -0.04 1.90 2.01 3htvA1 ARG 228 HB3 -0.25 -0.08 -0.02 -0.04 1.80 1.41 3htvA1 ARG 228 HG2 -1.01 -0.04 0.03 -0.04 1.67 0.61 3htvA1 ARG 228 HG3 -0.32 0.26 0.08 -0.04 1.67 1.65 3htvA1 ARG 228 HD2 -0.14 -0.01 -0.01 -0.04 3.22 3.02 3htvA1 ARG 228 HD3 -0.22 -0.05 -0.01 -0.04 3.22 2.90 3htvA1 ALA 229 H -0.04 0.60 -0.12 -0.55 8.40 8.29 3htvA1 ALA 229 HA -0.04 -0.02 0.47 -0.75 4.34 3.99 3htvA1 ALA 229 HB3 -0.01 0.04 0.12 -0.04 1.41 1.52 3htvA1 ILE 230 H 0.05 0.64 -0.10 -0.55 8.25 8.28 3htvA1 ILE 230 HA 0.12 -0.04 0.38 -0.75 4.18 3.88 3htvA1 ILE 230 HB 0.13 0.15 0.15 -0.04 1.89 2.28 3htvA1 ILE 230 HG12 0.13 -0.10 -0.00 -0.04 1.49 1.47 3htvA1 ILE 230 HG13 0.09 0.08 0.06 -0.04 1.21 1.39 3htvA1 ILE 230 HG23 0.20 -0.02 -0.15 -0.04 0.93 0.92 3htvA1 ILE 230 HD13 0.11 -0.01 -0.12 -0.04 0.88 0.81 3htvA1 ALA 231 H 0.09 0.67 -0.09 -0.55 8.40 8.52 3htvA1 ALA 231 HA 0.15 0.00 0.35 -0.75 4.34 4.09 3htvA1 ALA 231 HB3 0.17 0.05 0.07 -0.04 1.41 1.65 3htvA1 THR 232 H 0.00 0.58 -0.24 -0.55 8.28 8.08 3htvA1 THR 232 HA 0.01 0.03 0.42 -0.75 4.39 4.10 3htvA1 THR 232 HB -0.03 0.11 0.17 -0.04 4.32 4.53 3htvA1 THR 232 HG23 -0.03 -0.04 -0.06 -0.04 1.22 1.05 3htvA1 SER 233 H 0.02 0.55 -0.12 -0.55 8.46 8.36 3htvA1 SER 233 HA 0.11 0.00 0.39 -0.75 4.49 4.23 3htvA1 SER 233 HB2 0.01 0.00 0.06 -0.04 3.95 3.98 3htvA1 SER 233 HB3 -0.20 0.00 0.12 -0.04 3.93 3.81 3htvA1 ILE 234 H 0.13 0.57 -0.19 -0.55 8.25 8.20 3htvA1 ILE 234 HA 0.13 -0.00 0.40 -0.75 4.18 3.95 3htvA1 ILE 234 HB 0.11 0.13 0.10 -0.04 1.89 2.18 3htvA1 ILE 234 HG12 -0.02 -0.05 -0.08 -0.04 1.49 1.30 3htvA1 ILE 234 HG13 0.10 0.11 -0.02 -0.04 1.21 1.35 3htvA1 ILE 234 HG23 0.04 0.00 -0.18 -0.04 0.93 0.75 3htvA1 ILE 234 HD13 0.03 -0.01 -0.18 -0.04 0.88 0.67 3htvA1 ASN 235 H 0.08 0.61 -0.06 -0.55 8.53 8.62 3htvA1 ASN 235 HA 0.05 0.02 0.54 -0.75 4.76 4.62 3htvA1 ASN 235 HB2 0.04 0.09 0.20 -0.04 2.88 3.16 3htvA1 ASN 235 HB3 0.03 -0.07 0.09 -0.04 2.79 2.80 3htvA1 ASN 235 HD21 0.10 0.38 0.18 -0.04 7.03 7.64 3htvA1 ASN 235 HD22 0.05 -0.09 0.03 -0.04 7.74 7.69 3htvA1 LEU 236 H 0.05 0.32 -0.27 -0.55 8.37 7.91 3htvA1 LEU 236 HA -0.07 0.09 0.57 -0.75 4.35 4.18 3htvA1 LEU 236 HB2 -0.07 0.01 0.12 -0.04 1.64 1.66 3htvA1 LEU 236 HB3 -0.26 -0.08 -0.02 -0.04 1.64 1.24 3htvA1 LEU 236 HG -0.03 0.18 0.04 -0.04 1.64 1.79 3htvA1 LEU 236 HD13 -0.07 -0.04 -0.05 -0.04 0.93 0.73 3htvA1 LEU 236 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.74 3htvA1 PHE 237 H 0.22 0.55 0.06 -0.55 8.34 8.62 3htvA1 PHE 237 HA -0.06 0.07 0.69 -0.75 4.62 4.56 3htvA1 PHE 237 HB2 0.04 0.10 0.09 -0.04 3.15 3.35 3htvA1 PHE 237 HB3 -0.04 -0.03 -0.06 -0.04 3.06 2.89 3htvA1 PHE 237 HD2 -0.05 0.13 0.04 -0.04 7.28 7.37 3htvA1 PHE 237 HE2 -0.20 -0.06 -0.03 -0.04 7.38 7.05 3htvA1 PHE 237 HZ 0.29 -0.13 -0.04 -0.04 7.32 7.40 3htvA1 ASP 238 H 0.10 0.48 -0.13 -0.55 8.40 8.30 3htvA1 ASP 238 HA 0.04 0.08 0.33 -0.75 4.63 4.32 3htvA1 ASP 238 HB2 0.01 0.04 -0.07 -0.04 2.71 2.65 3htvA1 ASP 238 HB3 0.01 0.09 0.00 -0.04 2.70 2.76 3htvA1 PRO 239 HA -0.00 0.07 0.40 -0.51 4.44 4.40 3htvA1 PRO 239 HB2 -0.07 0.08 0.04 -0.04 2.28 2.29 3htvA1 PRO 239 HB3 -0.03 -0.06 -0.12 -0.04 2.02 1.76 3htvA1 PRO 239 HG2 -0.08 0.02 -0.23 -0.04 2.03 1.69 3htvA1 PRO 239 HG3 -0.04 -0.04 -0.08 -0.04 2.03 1.83 3htvA1 PRO 239 HD2 0.02 0.12 0.11 -0.04 3.68 3.89 3htvA1 PRO 239 HD3 0.10 0.03 0.10 -0.04 3.65 3.84 3htvA1 ASP 240 H -0.03 0.41 0.37 -0.55 8.40 8.60 3htvA1 ASP 240 HA -0.04 0.09 0.62 -0.75 4.63 4.55 3htvA1 ASP 240 HB2 -0.04 0.08 0.23 -0.04 2.71 2.94 3htvA1 ASP 240 HB3 -0.04 -0.01 0.09 -0.04 2.70 2.69 3htvA1 ALA 241 H -0.09 0.32 0.21 -0.55 8.40 8.29 3htvA1 ALA 241 HA -0.18 0.20 0.87 -0.75 4.34 4.48 3htvA1 ALA 241 HB3 -0.11 0.00 -0.12 -0.04 1.41 1.14 3htvA1 VAL 242 H -0.28 0.79 0.35 -0.55 8.24 8.55 3htvA1 VAL 242 HA -0.20 0.27 1.03 -0.75 4.13 4.48 3htvA1 VAL 242 HB -0.64 -0.03 0.03 -0.04 2.12 1.45 3htvA1 VAL 242 HG13 -0.09 -0.02 -0.22 -0.04 0.97 0.61 3htvA1 VAL 242 HG23 -0.34 0.01 -0.24 -0.04 0.95 0.34 3htvA1 ILE 243 H -0.18 0.65 0.38 -0.55 8.25 8.55 3htvA1 ILE 243 HA -0.07 0.21 0.79 -0.75 4.18 4.36 3htvA1 ILE 243 HB -0.19 -0.09 0.09 -0.04 1.89 1.67 3htvA1 ILE 243 HG12 -0.08 0.04 -0.21 -0.04 1.49 1.20 3htvA1 ILE 243 HG13 -0.12 -0.00 -0.23 -0.04 1.21 0.81 3htvA1 ILE 243 HG23 -0.01 -0.01 -0.30 -0.04 0.93 0.57 3htvA1 ILE 243 HD13 -0.08 -0.02 -0.26 -0.04 0.88 0.48 3htvA1 LEU 244 H -0.01 0.79 0.39 -0.55 8.37 8.99 3htvA1 LEU 244 HA -0.11 0.22 1.05 -0.75 4.35 4.76 3htvA1 LEU 244 HB2 0.06 -0.02 0.15 -0.04 1.64 1.78 3htvA1 LEU 244 HB3 0.02 0.01 0.07 -0.04 1.64 1.70 3htvA1 LEU 244 HG 0.23 0.02 -0.15 -0.04 1.64 1.70 3htvA1 LEU 244 HD13 0.16 0.00 -0.08 -0.04 0.93 0.97 3htvA1 LEU 244 HD23 0.09 0.01 -0.11 -0.04 0.89 0.84 3htvA1 GLY 245 H -0.11 0.66 0.37 -0.55 8.43 8.80 3htvA1 GLY 245 HA2 -0.02 0.14 0.40 -0.51 4.01 4.02 3htvA1 GLY 245 HA3 0.15 -0.08 0.44 -0.51 4.01 4.01 3htvA1 GLY 246 H 0.14 0.10 0.07 -0.55 8.43 8.20 3htvA1 GLY 246 HA2 0.09 -0.07 0.25 -0.51 4.01 3.76 3htvA1 GLY 246 HA3 0.07 0.18 0.57 -0.51 4.01 4.32 3htvA1 GLY 247 H 0.01 0.01 0.10 -0.55 8.43 7.99 3htvA1 GLY 247 HA2 -0.02 0.05 0.39 -0.51 4.01 3.92 3htvA1 GLY 247 HA3 -0.00 -0.08 0.33 -0.51 4.01 3.75 3htvA1 VAL 248 H -0.02 0.46 -0.08 -0.55 8.24 8.05 3htvA1 VAL 248 HA 0.07 0.02 0.29 -0.75 4.13 3.76 3htvA1 VAL 248 HB -0.06 0.15 -0.04 -0.04 2.12 2.13 3htvA1 VAL 248 HG13 0.25 -0.01 -0.05 -0.04 0.97 1.12 3htvA1 VAL 248 HG23 0.11 -0.06 -0.19 -0.04 0.95 0.77 3htvA1 ASP 250 HA -0.03 -0.07 0.14 -0.75 4.63 3.91 3htvA1 ASP 250 HB2 -0.02 0.13 0.06 -0.04 2.71 2.83 3htvA1 ASP 250 HB3 -0.02 -0.07 0.06 -0.04 2.70 2.62 3htvA1 PRO 252 HA 0.06 -0.09 0.20 -0.51 4.44 4.10 3htvA1 PRO 252 HB2 0.08 -0.08 0.06 -0.04 2.28 2.30 3htvA1 PRO 252 HB3 0.05 -0.04 0.07 -0.04 2.02 2.06 3htvA1 PRO 252 HG2 0.08 -0.07 -0.04 -0.04 2.03 1.96 3htvA1 PRO 252 HG3 0.06 -0.02 0.09 -0.04 2.03 2.11 3htvA1 PRO 252 HD2 0.11 0.16 -0.02 -0.04 3.68 3.88 3htvA1 PRO 252 HD3 0.06 0.05 -0.61 -0.04 3.65 3.12 3htvA1 ALA 253 H 0.05 0.13 0.03 -0.55 8.40 8.06 3htvA1 ALA 253 HA 0.02 0.02 0.23 -0.75 4.34 3.85 3htvA1 ALA 253 HB3 0.03 0.04 -0.17 -0.04 1.41 1.27 3htvA1 PHE 254 H 0.11 0.08 -0.42 -0.55 8.34 7.55 3htvA1 PHE 254 HA -0.67 0.09 0.35 -0.75 4.62 3.63 3htvA1 PHE 254 HB2 -0.31 0.19 0.05 -0.04 3.15 3.04 3htvA1 PHE 254 HB3 -0.18 -0.08 -0.03 -0.04 3.06 2.73 3htvA1 PHE 254 HD2 -0.68 -0.07 -0.23 -0.04 7.28 6.26 3htvA1 PHE 254 HE2 -0.17 -0.03 -0.18 -0.04 7.38 6.96 3htvA1 PHE 254 HZ -0.10 0.01 -0.12 -0.04 7.32 7.07 3htvA1 PRO 255 HA -0.20 0.07 0.46 -0.51 4.44 4.25 3htvA1 PRO 255 HB2 -0.24 -0.12 0.18 -0.04 2.28 2.06 3htvA1 PRO 255 HB3 -0.21 0.11 0.11 -0.04 2.02 1.99 3htvA1 PRO 255 HG2 -0.68 -0.00 0.10 -0.04 2.03 1.41 3htvA1 PRO 255 HG3 -0.30 0.08 0.10 -0.04 2.03 1.87 3htvA1 PRO 255 HD2 -2.02 0.09 0.12 -0.04 3.68 1.83 3htvA1 PRO 255 HD3 -0.58 0.23 0.25 -0.04 3.65 3.50 3htvA1 ARG 256 H 0.02 0.49 0.13 -0.55 8.46 8.55 3htvA1 ARG 256 HA 0.25 0.09 0.29 -0.75 4.34 4.21 3htvA1 ARG 256 HB2 0.19 0.09 0.04 -0.04 1.90 2.18 3htvA1 ARG 256 HB3 0.05 -0.05 0.08 -0.04 1.80 1.85 3htvA1 ARG 256 HG2 0.03 -0.01 -0.21 -0.04 1.67 1.44 3htvA1 ARG 256 HG3 0.09 0.02 -0.03 -0.04 1.67 1.72 3htvA1 ARG 256 HD2 0.03 -0.02 -0.04 -0.04 3.22 3.15 3htvA1 ARG 256 HD3 0.04 0.01 -0.06 -0.04 3.22 3.16 3htvA1 GLU 257 H -0.04 0.10 -0.11 -0.55 8.60 8.00 3htvA1 GLU 257 HA -0.07 0.11 0.42 -0.75 4.29 4.00 3htvA1 GLU 257 HB2 -0.06 -0.03 0.04 -0.04 2.09 2.00 3htvA1 GLU 257 HB3 -0.06 0.05 -0.01 -0.04 1.99 1.94 3htvA1 GLU 257 HG2 -0.04 0.06 0.00 -0.04 2.34 2.32 3htvA1 GLU 257 HG3 -0.03 -0.06 0.03 -0.04 2.34 2.24 3htvA1 THR 258 H -0.11 0.06 -0.28 -0.55 8.28 7.40 3htvA1 THR 258 HA -0.08 0.04 0.39 -0.75 4.39 3.98 3htvA1 THR 258 HB -0.16 0.14 0.08 -0.04 4.32 4.34 3htvA1 THR 258 HG23 -0.07 0.01 -0.10 -0.04 1.22 1.01 3htvA1 LEU 259 H -0.11 0.39 -0.15 -0.55 8.37 7.96 3htvA1 LEU 259 HA -0.02 0.06 0.39 -0.75 4.35 4.03 3htvA1 LEU 259 HB2 0.00 -0.04 0.05 -0.04 1.64 1.61 3htvA1 LEU 259 HB3 0.08 0.03 0.09 -0.04 1.64 1.80 3htvA1 LEU 259 HG 0.07 0.05 -0.21 -0.04 1.64 1.51 3htvA1 LEU 259 HD13 0.08 -0.02 -0.02 -0.04 0.93 0.94 3htvA1 LEU 259 HD23 0.22 -0.02 -0.09 -0.04 0.89 0.97 3htvA1 VAL 260 H -0.09 0.50 -0.09 -0.55 8.24 8.01 3htvA1 VAL 260 HA -0.34 0.02 0.41 -0.75 4.13 3.46 3htvA1 VAL 260 HB -0.21 0.01 0.12 -0.04 2.12 2.00 3htvA1 VAL 260 HG13 -0.81 -0.01 -0.12 -0.04 0.97 -0.02 3htvA1 VAL 260 HG23 -0.15 0.03 -0.01 -0.04 0.95 0.77 3htvA1 ALA 261 H -0.12 0.47 -0.20 -0.55 8.40 8.00 3htvA1 ALA 261 HA -0.11 -0.01 0.23 -0.75 4.34 3.70 3htvA1 ALA 261 HB3 -0.07 -0.00 0.11 -0.04 1.41 1.40 3htvA1 THR 263 HA 0.27 -0.07 0.32 -0.75 4.39 4.16 3htvA1 THR 263 HB -0.00 0.12 0.08 -0.04 4.32 4.48 3htvA1 THR 263 HG23 0.30 -0.03 -0.13 -0.04 1.22 1.31 3htvA1 GLN 264 H -0.04 0.64 -0.66 -0.55 8.47 7.86 3htvA1 GLN 264 HA 0.19 -0.01 0.40 -0.75 4.36 4.19 3htvA1 GLN 264 HB2 -0.02 0.09 0.09 -0.04 2.15 2.27 3htvA1 GLN 264 HB3 0.19 -0.07 0.04 -0.04 2.02 2.13 3htvA1 GLN 264 HG2 0.12 -0.00 0.01 -0.04 2.40 2.48 3htvA1 GLN 264 HG3 -0.22 0.12 -0.02 -0.04 2.39 2.24 3htvA1 GLN 264 HE21 -0.07 -0.08 -0.03 -0.04 6.97 6.76 3htvA1 GLN 264 HE22 0.10 0.09 -0.02 -0.04 7.69 7.82 3htvA1 LYS 265 H -0.11 0.37 0.09 -0.55 8.42 8.22 3htvA1 LYS 265 HA -0.17 0.01 0.40 -0.75 4.32 3.81 3htvA1 LYS 265 HB2 -0.86 0.01 -0.07 -0.04 1.87 0.91 3htvA1 LYS 265 HB3 -0.47 -0.07 -0.02 -0.04 1.79 1.18 3htvA1 LYS 265 HG2 -0.17 -0.05 0.04 -0.04 1.46 1.23 3htvA1 LYS 265 HG3 -0.19 0.25 -0.00 -0.04 1.46 1.48 3htvA1 LYS 265 HD2 -0.22 -0.06 -0.03 -0.04 1.69 1.33 3htvA1 LYS 265 HD3 -0.13 -0.05 -0.03 -0.04 1.68 1.43 3htvA1 LYS 265 HE2 -0.14 0.09 -0.13 -0.04 2.99 2.76 3htvA1 LYS 265 HE3 -0.59 0.00 -0.10 -0.04 2.99 2.26 3htvA1 TYR 266 H -0.02 0.41 -0.33 -0.55 8.29 7.80 3htvA1 TYR 266 HA 0.01 0.10 0.65 -0.75 4.56 4.57 3htvA1 TYR 266 HB2 0.04 0.13 0.03 -0.04 3.06 3.22 3htvA1 TYR 266 HB3 0.02 -0.08 0.10 -0.04 2.98 2.99 3htvA1 TYR 266 HD2 0.01 0.08 -0.06 -0.04 7.15 7.14 3htvA1 TYR 266 HE2 -0.00 -0.00 -0.08 -0.04 6.85 6.72 3htvA1 LEU 267 H 0.12 0.36 -0.30 -0.55 8.37 8.00 3htvA1 LEU 267 HA 0.13 0.03 0.60 -0.75 4.35 4.36 3htvA1 LEU 267 HB2 0.30 0.07 0.05 -0.04 1.64 2.03 3htvA1 LEU 267 HB3 0.18 -0.04 -0.14 -0.04 1.64 1.60 3htvA1 LEU 267 HG 0.23 0.15 -0.09 -0.04 1.64 1.90 3htvA1 LEU 267 HD13 0.29 -0.00 -0.12 -0.04 0.93 1.06 3htvA1 LEU 267 HD23 0.17 -0.02 -0.12 -0.04 0.89 0.88 3htvA1 ARG 268 H 0.08 0.11 0.13 -0.55 8.46 8.22 3htvA1 ARG 268 HA 0.03 0.01 0.36 -0.75 4.34 3.98 3htvA1 ARG 269 H -0.00 0.15 0.16 -0.55 8.46 8.22 3htvA1 ARG 269 HA 0.08 0.05 0.50 -0.75 4.34 4.22 3htvA1 PRO 270 HA 0.07 0.05 0.39 -0.51 4.44 4.45 3htvA1 PRO 270 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 3htvA1 PRO 270 HB3 0.03 0.02 0.10 -0.04 2.02 2.13 3htvA1 PRO 270 HG2 0.02 0.01 0.11 -0.04 2.03 2.13 3htvA1 PRO 270 HG3 0.02 0.02 0.10 -0.04 2.03 2.12 3htvA1 PRO 270 HD2 0.01 0.16 0.43 -0.04 3.68 4.24 3htvA1 PRO 270 HD3 0.01 0.07 0.16 -0.04 3.65 3.84 3htvA1 LEU 271 H 0.03 0.23 -0.03 -0.55 8.37 8.06 3htvA1 LEU 271 HA 0.05 0.02 0.78 -0.75 4.35 4.45 3htvA1 LEU 271 HB2 0.02 -0.02 0.05 -0.04 1.64 1.65 3htvA1 LEU 271 HB3 0.02 0.11 -0.03 -0.04 1.64 1.70 3htvA1 LEU 271 HG 0.01 0.04 -0.07 -0.04 1.64 1.59 3htvA1 LEU 271 HD13 0.02 -0.00 -0.30 -0.04 0.93 0.60 3htvA1 LEU 271 HD23 0.01 0.01 -0.04 -0.04 0.89 0.82 3htvA1 PRO 272 HA 0.03 -0.03 0.31 -0.51 4.44 4.24 3htvA1 PRO 272 HB2 0.03 0.04 0.04 -0.04 2.28 2.34 3htvA1 PRO 272 HB3 0.02 0.06 0.07 -0.04 2.02 2.14 3htvA1 PRO 272 HG2 0.08 -0.01 -0.03 -0.04 2.03 2.03 3htvA1 PRO 272 HG3 0.05 0.10 0.03 -0.04 2.03 2.17 3htvA1 PRO 272 HD2 0.06 0.05 0.36 -0.04 3.68 4.11 3htvA1 PRO 272 HD3 0.04 0.10 0.21 -0.04 3.65 3.96 3htvA1 HIS 273 H 0.15 0.60 -0.12 -0.55 8.41 8.50 3htvA1 HIS 273 HA 0.07 0.04 0.32 -0.75 4.63 4.32 3htvA1 HIS 273 HB2 0.04 0.18 -0.35 -0.04 3.26 3.09 3htvA1 HIS 273 HB3 0.02 -0.10 0.02 -0.04 3.20 3.11 3htvA1 HIS 273 HD2 0.04 0.08 0.09 -0.04 6.97 7.13 3htvA1 HIS 273 HE1 -0.00 -0.08 -0.06 -0.04 7.75 7.57 3htvA1 GLN 274 H 0.08 0.69 0.19 -0.55 8.47 8.89 3htvA1 GLN 274 HA -0.11 0.09 0.43 -0.75 4.36 4.02 3htvA1 GLN 274 HB2 0.03 0.03 0.05 -0.04 2.15 2.22 3htvA1 GLN 274 HB3 0.01 -0.05 0.12 -0.04 2.02 2.05 3htvA1 GLN 274 HG2 0.09 -0.01 0.04 -0.04 2.40 2.48 3htvA1 GLN 274 HG3 0.16 0.04 0.14 -0.04 2.39 2.69 3htvA1 GLN 274 HE21 0.04 -0.04 0.02 -0.04 6.97 6.95 3htvA1 GLN 274 HE22 0.08 0.02 0.02 -0.04 7.69 7.77 3htvA1 VAL 275 H -0.01 0.15 -0.45 -0.55 8.24 7.38 3htvA1 VAL 275 HA -0.02 0.16 0.88 -0.75 4.13 4.40 3htvA1 VAL 275 HB -0.01 -0.08 -0.23 -0.04 2.12 1.77 3htvA1 VAL 275 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.85 3htvA1 VAL 275 HG23 -0.02 -0.00 0.03 -0.04 0.95 0.92 3htvA1 VAL 276 H -0.02 0.37 0.09 -0.55 8.24 8.13 3htvA1 VAL 276 HA -0.08 0.22 0.48 -0.75 4.13 3.99 3htvA1 VAL 276 HB -0.06 0.02 0.05 -0.04 2.12 2.09 3htvA1 VAL 276 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.88 3htvA1 VAL 276 HG23 -0.28 -0.01 -0.31 -0.04 0.95 0.31 3htvA1 ARG 277 H -0.12 0.47 0.39 -0.55 8.46 8.64 3htvA1 ARG 277 HA 0.01 0.10 0.76 -0.75 4.34 4.46 3htvA1 ARG 277 HB2 -0.07 -0.05 0.14 -0.04 1.90 1.88 3htvA1 ARG 277 HB3 -0.03 -0.03 0.02 -0.04 1.80 1.73 3htvA1 ARG 277 HG2 -0.02 0.01 -0.07 -0.04 1.67 1.55 3htvA1 ARG 277 HG3 -0.05 0.22 0.12 -0.04 1.67 1.92 3htvA1 ARG 277 HD2 -0.02 -0.06 0.00 -0.04 3.22 3.10 3htvA1 ARG 277 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 3htvA1 PHE 278 H 0.20 0.17 0.17 -0.55 8.34 8.33 3htvA1 PHE 278 HA -0.03 0.24 0.87 -0.75 4.62 4.95 3htvA1 PHE 278 HB2 -0.02 -0.03 0.12 -0.04 3.15 3.18 3htvA1 PHE 278 HB3 -0.02 -0.03 -0.04 -0.04 3.06 2.94 3htvA1 PHE 278 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.17 3htvA1 PHE 278 HE2 0.01 0.02 -0.11 -0.04 7.38 7.26 3htvA1 PHE 278 HZ 0.04 0.00 -0.17 -0.04 7.32 7.15 3htvA1 ILE 279 H 0.02 0.74 0.40 -0.55 8.25 8.86 3htvA1 ILE 279 HA 0.03 0.11 0.81 -0.75 4.18 4.37 3htvA1 ILE 279 HB -0.05 -0.05 -0.06 -0.04 1.89 1.69 3htvA1 ILE 279 HG12 -0.06 0.03 -0.13 -0.04 1.49 1.29 3htvA1 ILE 279 HG13 -0.02 0.06 -0.18 -0.04 1.21 1.03 3htvA1 ILE 279 HG23 -0.03 0.03 -0.13 -0.04 0.93 0.75 3htvA1 ILE 279 HD13 -0.07 -0.05 -0.44 -0.04 0.88 0.27 3htvA1 ALA 280 H 0.02 0.15 0.14 -0.55 8.40 8.17 3htvA1 ALA 280 HA 0.03 0.17 0.80 -0.75 4.34 4.59 3htvA1 ALA 280 HB3 0.03 -0.00 0.09 -0.04 1.41 1.49 3htvA1 ALA 281 H 0.04 0.73 0.28 -0.55 8.40 8.90 3htvA1 ALA 281 HA 0.10 0.00 0.37 -0.75 4.34 4.06 3htvA1 ALA 281 HB3 0.19 -0.02 -0.08 -0.04 1.41 1.46 3htvA1 SER 282 H 0.18 0.08 0.10 -0.55 8.46 8.27 3htvA1 SER 282 HA 0.10 0.14 0.58 -0.75 4.49 4.55 3htvA1 SER 282 HB2 0.28 0.10 0.03 -0.04 3.95 4.31 3htvA1 SER 282 HB3 0.44 -0.06 0.01 -0.04 3.93 4.29 3htvA1 SER 283 H 0.02 0.26 0.03 -0.55 8.46 8.22 3htvA1 SER 283 HA -0.06 0.09 0.73 -0.75 4.49 4.49 3htvA1 SER 283 HB2 -0.01 0.08 -0.11 -0.04 3.95 3.86 3htvA1 SER 283 HB3 -0.02 0.03 0.14 -0.04 3.93 4.04 3htvA1 SER 284 H -0.17 0.29 0.04 -0.55 8.46 8.07 3htvA1 SER 284 HA -0.13 0.18 0.56 -0.75 4.49 4.35 3htvA1 SER 284 HB2 -0.09 0.16 -0.19 -0.04 3.95 3.79 3htvA1 SER 284 HB3 -0.26 -0.06 -0.10 -0.04 3.93 3.47 3htvA1 ASP 285 H -0.21 0.21 0.10 -0.55 8.40 7.96 3htvA1 ASP 285 HA -0.32 0.10 0.24 -0.75 4.63 3.89 3htvA1 ASP 285 HB2 -0.31 0.05 0.14 -0.04 2.71 2.54 3htvA1 ASP 285 HB3 -0.63 -0.02 0.11 -0.04 2.70 2.12 3htvA1 PHE 286 H -0.23 0.11 -0.13 -0.55 8.34 7.54 3htvA1 PHE 286 HA -0.19 0.14 0.56 -0.75 4.62 4.38 3htvA1 PHE 286 HB2 -0.25 0.06 -0.01 -0.04 3.15 2.91 3htvA1 PHE 286 HB3 -0.21 -0.01 0.06 -0.04 3.06 2.86 3htvA1 PHE 286 HD2 -0.14 -0.02 -0.06 -0.04 7.28 7.02 3htvA1 PHE 286 HE2 -0.10 0.11 -0.22 -0.04 7.38 7.13 3htvA1 PHE 286 HZ -0.10 -0.00 -0.22 -0.04 7.32 6.96 3htvA1 ASN 287 H -0.41 0.36 -0.37 -0.55 8.53 7.56 3htvA1 ASN 287 HA -1.23 0.08 0.27 -0.75 4.76 3.12 3htvA1 ASN 287 HB2 -0.40 0.07 0.04 -0.04 2.88 2.54 3htvA1 ASN 287 HB3 -0.61 0.05 -0.10 -0.04 2.79 2.09 3htvA1 ASN 287 HD21 -0.16 -0.02 -0.33 -0.04 7.03 6.48 3htvA1 ASN 287 HD22 -0.21 0.21 -0.27 -0.04 7.74 7.42 3htvA1 GLY 288 H -0.20 0.21 -0.20 -0.55 8.43 7.69 3htvA1 GLY 288 HA2 -0.04 0.06 0.23 -0.51 4.01 3.76 3htvA1 GLY 288 HA3 -0.08 0.09 0.21 -0.51 4.01 3.72 3htvA1 ALA 289 H -0.02 0.11 -0.20 -0.55 8.40 7.74 3htvA1 ALA 289 HA 0.06 0.12 0.17 -0.75 4.34 3.93 3htvA1 ALA 289 HB3 0.10 0.03 -0.13 -0.04 1.41 1.37 3htvA1 GLN 290 H -0.04 0.62 -0.21 -0.55 8.47 8.29 3htvA1 GLN 290 HA 0.07 0.01 0.40 -0.75 4.36 4.08 3htvA1 GLN 290 HB2 -0.19 0.09 0.05 -0.04 2.15 2.06 3htvA1 GLN 290 HB3 0.34 0.01 -0.10 -0.04 2.02 2.23 3htvA1 GLN 290 HG2 -0.08 -0.08 -0.05 -0.04 2.40 2.16 3htvA1 GLN 290 HG3 -0.27 -0.08 -0.17 -0.04 2.39 1.83 3htvA1 GLN 290 HE21 0.04 0.02 -0.06 -0.04 6.97 6.93 3htvA1 GLN 290 HE22 -0.08 -0.06 -0.09 -0.04 7.69 7.42 3htvA1 GLY 291 H 0.11 0.49 -0.24 -0.55 8.43 8.24 3htvA1 GLY 291 HA2 0.25 -0.01 0.42 -0.51 4.01 4.15 3htvA1 GLY 291 HA3 0.18 0.22 0.37 -0.51 4.01 4.27 3htvA1 ALA 292 H 0.10 0.47 -0.20 -0.55 8.40 8.22 3htvA1 ALA 292 HA 0.12 0.00 0.38 -0.75 4.34 4.09 3htvA1 ALA 292 HB3 0.10 0.09 0.08 -0.04 1.41 1.64 3htvA1 ALA 293 H 0.11 0.42 -0.21 -0.55 8.40 8.18 3htvA1 ALA 293 HA 0.14 0.06 0.11 -0.75 4.34 3.90 3htvA1 ALA 293 HB3 0.09 0.01 -0.04 -0.04 1.41 1.43 3htvA1 ILE 294 H 0.14 0.58 -0.19 -0.55 8.25 8.22 3htvA1 ILE 294 HA 0.08 0.00 0.39 -0.75 4.18 3.90 3htvA1 ILE 294 HB 0.14 0.12 0.12 -0.04 1.89 2.23 3htvA1 ILE 294 HG12 0.01 -0.02 -0.02 -0.04 1.49 1.41 3htvA1 ILE 294 HG13 0.12 0.04 0.00 -0.04 1.21 1.33 3htvA1 ILE 294 HG23 0.07 -0.00 -0.14 -0.04 0.93 0.81 3htvA1 ILE 294 HD13 0.10 -0.03 -0.14 -0.04 0.88 0.77 3htvA1 LEU 295 H 0.14 0.53 -0.15 -0.55 8.37 8.34 3htvA1 LEU 295 HA 0.09 0.05 0.42 -0.75 4.35 4.16 3htvA1 LEU 295 HB2 0.10 0.09 0.10 -0.04 1.64 1.89 3htvA1 LEU 295 HB3 0.04 -0.02 -0.00 -0.04 1.64 1.62 3htvA1 LEU 295 HG 0.18 0.15 0.01 -0.04 1.64 1.93 3htvA1 LEU 295 HD13 0.12 -0.02 -0.15 -0.04 0.93 0.85 3htvA1 LEU 295 HD23 0.20 -0.00 0.00 -0.04 0.89 1.05 3htvA1 ALA 296 H 0.13 0.54 -0.19 -0.55 8.40 8.33 3htvA1 ALA 296 HA -0.02 0.02 0.29 -0.75 4.34 3.88 3htvA1 ALA 296 HB3 0.28 -0.01 -0.10 -0.04 1.41 1.54 3htvA1 HIS 297 H 0.20 0.59 -0.21 -0.55 8.41 8.45 3htvA1 HIS 297 HA 0.07 -0.03 0.30 -0.75 4.63 4.22 3htvA1 HIS 297 HB2 0.05 0.05 0.04 -0.04 3.26 3.36 3htvA1 HIS 297 HB3 0.04 0.12 0.09 -0.04 3.20 3.41 3htvA1 HIS 297 HD2 0.02 0.05 -0.14 -0.04 6.97 6.86 3htvA1 HIS 297 HE1 0.00 -0.02 -0.05 -0.04 7.75 7.64 3htvA1 GLN 298 H 0.13 0.47 -0.16 -0.55 8.47 8.36 3htvA1 GLN 298 HA 0.10 0.01 0.34 -0.75 4.36 4.06 3htvA1 GLN 298 HB2 0.02 0.08 0.16 -0.04 2.15 2.37 3htvA1 GLN 298 HB3 0.01 -0.01 -0.01 -0.04 2.02 1.97 3htvA1 GLN 298 HG2 0.10 -0.05 0.03 -0.04 2.40 2.44 3htvA1 GLN 298 HG3 0.11 0.08 0.06 -0.04 2.39 2.60 3htvA1 GLN 298 HE21 0.55 -0.03 -0.03 -0.04 6.97 7.42 3htvA1 GLN 298 HE22 0.17 -0.07 -0.03 -0.04 7.69 7.73 3htvA1 ARG 299 H -0.19 0.39 -0.23 -0.55 8.46 7.88 3htvA1 ARG 299 HA -0.22 0.07 0.60 -0.75 4.34 4.04 3htvA1 ARG 299 HB2 -1.07 0.02 0.08 -0.04 1.90 0.89 3htvA1 ARG 299 HB3 -0.89 -0.08 0.00 -0.04 1.80 0.78 3htvA1 ARG 299 HG2 -0.23 -0.05 -0.01 -0.04 1.67 1.34 3htvA1 ARG 299 HG3 -0.20 0.06 0.01 -0.04 1.67 1.49 3htvA1 ARG 299 HD2 -0.28 -0.00 -0.16 -0.04 3.22 2.74 3htvA1 ARG 299 HD3 -0.26 -0.06 -0.05 -0.04 3.22 2.80 3htvA1 PHE 300 H -0.14 0.53 -0.06 -0.55 8.34 8.12 3htvA1 PHE 300 HA 0.01 0.13 0.89 -0.75 4.62 4.89 3htvA1 PHE 300 HB2 0.03 -0.02 -0.10 -0.04 3.15 3.02 3htvA1 PHE 300 HB3 0.06 0.17 0.12 -0.04 3.06 3.37 3htvA1 PHE 300 HD2 0.03 0.01 -0.11 -0.04 7.28 7.18 3htvA1 PHE 300 HE2 0.02 -0.02 -0.19 -0.04 7.38 7.15 3htvA1 PHE 300 HZ -0.00 -0.07 -0.22 -0.04 7.32 6.99 3htvA1 LEU 301 H -0.04 0.52 0.00 -0.55 8.37 8.31 3htvA1 LEU 301 HA -0.09 0.02 0.50 -0.75 4.35 4.03 3htvA1 LEU 301 HB2 -0.61 0.09 0.10 -0.04 1.64 1.19 3htvA1 LEU 301 HB3 -0.37 -0.18 0.17 -0.04 1.64 1.22 3htvA1 LEU 301 HG -0.12 0.02 -0.46 -0.04 1.64 1.04 3htvA1 LEU 301 HD13 -0.31 -0.05 -0.17 -0.04 0.93 0.36 3htvA1 LEU 301 HD23 -0.50 0.02 0.09 -0.04 0.89 0.46 3htvA1 PRO 302 HA -0.13 0.07 0.18 -0.51 4.44 4.05 3htvA1 PRO 302 HB2 0.01 -0.02 0.05 -0.04 2.28 2.28 3htvA1 PRO 302 HB3 0.07 0.06 0.05 -0.04 2.02 2.16 3htvA1 PRO 302 HG2 0.01 -0.02 0.07 -0.04 2.03 2.05 3htvA1 PRO 302 HG3 0.04 0.01 0.06 -0.04 2.03 2.10 3htvA1 PRO 302 HD2 0.01 0.10 0.24 -0.04 3.68 3.98 3htvA1 PRO 302 HD3 0.03 0.16 0.19 -0.04 3.65 3.99