============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. PHE 5 1.000 99.944 -20.354 47.323 -99.200 -91.000 TRP 8 1.040 98.326 -12.643 53.996 -99.200 -91.000 TRP6 8 1.020 97.464 -14.641 54.917 -99.200 -91.000 TYR 13 0.840 102.237 -7.310 41.646 -99.200 -91.000 HIS 22 0.900 115.394 2.000 49.936 -99.200 -91.000 PHE 33 1.000 106.489 -9.724 61.582 -99.200 -91.000 PHE 40 1.000 109.775 -17.983 48.761 -99.200 -91.000 PHE 45 1.000 117.695 -12.401 49.501 -99.200 -91.000 TYR 48 0.840 114.120 -16.867 49.588 -99.200 -91.000 TYR 61 0.840 102.901 -20.061 52.526 -99.200 -91.000 TYR 71 0.840 97.173 -27.427 47.790 -99.200 -91.000 PHE 79 1.000 90.167 -22.265 43.717 -99.200 -91.000 TYR 89 0.840 82.684 -19.148 51.884 -99.200 -91.000 TYR 90 0.840 78.224 -18.810 54.664 -99.200 -91.000 PHE 92 1.000 83.531 -27.081 49.473 -99.200 -91.000 PHE 96 1.000 90.247 -24.278 57.460 -99.200 -91.000 PHE 103 1.000 96.237 -33.056 50.106 -99.200 -91.000 PHE 109 1.000 94.524 -20.739 54.433 -99.200 -91.000 TYR 111 0.840 85.466 -22.793 48.225 -99.200 -91.000 TYR 115 0.840 85.166 -20.264 44.802 -99.200 -91.000 TYR 117 0.840 83.329 -8.844 52.933 -99.200 -91.000 TYR 123 0.840 92.163 -18.102 61.545 -99.200 -91.000 PHE 129 1.000 88.338 -18.488 56.661 -99.200 -91.000 PHE 133 1.000 79.746 -17.039 47.966 -99.200 -91.000 TYR 136 0.840 85.611 -11.704 45.580 -99.200 -91.000 TYR 140 0.840 94.217 -17.021 38.641 -99.200 -91.000 PHE 141 1.000 93.720 -24.299 41.088 -99.200 -91.000 TYR 147 0.840 101.967 -26.973 39.176 -99.200 -91.000 HIS 148 0.900 107.856 -18.396 40.879 -99.200 -91.000 PHE 149 1.000 104.832 -20.598 48.401 -99.200 -91.000 PHE 157 1.000 114.936 -26.044 55.531 -99.200 -91.000 PHE 158 1.000 107.659 -22.384 53.116 -99.200 -91.000 TYR 159 0.840 112.049 -23.200 60.619 -99.200 -91.000 TYR 163 0.840 107.959 -10.012 67.378 -99.200 -91.000 TYR 177 0.840 110.403 -7.167 53.795 -99.200 -91.000 TYR 182 0.840 100.140 -2.038 56.258 -99.200 -91.000 PHE 187 1.000 103.187 -7.127 65.771 -99.200 -91.000 HIS 194 0.900 110.529 -8.098 71.886 -99.200 -91.000 HIS 206 0.900 129.422 -6.470 62.716 -99.200 -91.000 HIS 214 0.900 100.100 1.870 57.158 -99.200 -91.000 TRP 222 1.040 107.415 1.984 67.942 -99.200 -91.000 TRP6 222 1.020 105.487 1.392 66.702 -99.200 -91.000 TYR 223 0.840 110.068 0.569 62.531 -99.200 -91.000 HIS 229 0.900 116.153 5.025 52.783 -99.200 -91.000 TYR 242 0.840 116.887 -0.861 62.514 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oreE1 LYS 3 HA 0.04 -0.06 0.21 -0.75 4.32 3.76 2oreE1 ASN 4 H 0.10 0.13 0.06 -0.55 8.53 8.26 2oreE1 ASN 4 HA 0.13 0.01 0.43 -0.75 4.76 4.56 2oreE1 ASN 4 HB2 0.14 0.17 0.01 -0.04 2.88 3.17 2oreE1 ASN 4 HB3 0.23 -0.04 -0.05 -0.04 2.79 2.90 2oreE1 ASN 4 HD21 -0.01 -0.07 0.03 -0.04 7.03 6.94 2oreE1 ASN 4 HD22 0.13 0.16 0.13 -0.04 7.74 8.11 2oreE1 ARG 5 H 0.13 0.12 0.15 -0.55 8.46 8.31 2oreE1 ARG 5 HA 0.07 0.14 0.93 -0.75 4.34 4.72 2oreE1 ARG 5 HB2 0.02 -0.06 0.06 -0.04 1.90 1.87 2oreE1 ARG 5 HB3 -0.05 0.08 -0.01 -0.04 1.80 1.78 2oreE1 ARG 5 HG2 -0.61 -0.02 -0.06 -0.04 1.67 0.94 2oreE1 ARG 5 HG3 -0.07 0.16 -0.21 -0.04 1.67 1.51 2oreE1 ARG 5 HD2 -0.13 -0.02 -0.03 -0.04 3.22 2.99 2oreE1 ARG 5 HD3 -0.20 -0.01 -0.03 -0.04 3.22 2.94 2oreE1 ALA 6 H 0.04 0.05 0.10 -0.55 8.40 8.04 2oreE1 ALA 6 HA 0.06 0.12 0.45 -0.75 4.34 4.22 2oreE1 ALA 6 HB3 -0.05 0.01 0.07 -0.04 1.41 1.40 2oreE1 PHE 7 H -0.19 0.16 0.13 -0.55 8.34 7.89 2oreE1 PHE 7 HA 0.02 0.12 0.56 -0.75 4.62 4.57 2oreE1 PHE 7 HB2 -0.14 0.01 0.14 -0.04 3.15 3.12 2oreE1 PHE 7 HB3 -0.06 -0.05 -0.03 -0.04 3.06 2.88 2oreE1 PHE 7 HD2 -0.07 0.03 -0.17 -0.04 7.28 7.03 2oreE1 PHE 7 HE2 -1.06 0.01 -0.08 -0.04 7.38 6.22 2oreE1 PHE 7 HZ -0.35 -0.00 -0.12 -0.04 7.32 6.81 2oreE1 LEU 8 H -0.35 0.02 -0.21 -0.55 8.37 7.28 2oreE1 LEU 8 HA 0.09 0.25 0.78 -0.75 4.35 4.71 2oreE1 LEU 8 HB2 -0.24 -0.07 0.00 -0.04 1.64 1.29 2oreE1 LEU 8 HB3 0.18 0.06 -0.20 -0.04 1.64 1.65 2oreE1 LEU 8 HG -0.55 -0.05 -0.17 -0.04 1.64 0.83 2oreE1 LEU 8 HD13 -0.21 0.00 -0.11 -0.04 0.93 0.56 2oreE1 LEU 8 HD23 0.32 0.03 -0.10 -0.04 0.89 1.11 2oreE1 LYS 9 H 0.11 0.27 0.07 -0.55 8.42 8.31 2oreE1 LYS 9 HA 0.10 0.04 0.76 -0.75 4.32 4.47 2oreE1 LYS 9 HB2 0.01 0.16 0.28 -0.04 1.87 2.28 2oreE1 LYS 9 HB3 0.02 -0.04 0.03 -0.04 1.79 1.77 2oreE1 LYS 9 HG2 0.04 -0.02 -0.05 -0.04 1.46 1.39 2oreE1 LYS 9 HG3 0.04 0.03 0.02 -0.04 1.46 1.51 2oreE1 LYS 9 HD2 -0.03 -0.06 0.01 -0.04 1.69 1.56 2oreE1 LYS 9 HD3 -0.08 0.01 0.07 -0.04 1.68 1.63 2oreE1 LYS 9 HE2 -0.08 0.08 0.12 -0.04 2.99 3.08 2oreE1 LYS 9 HE3 -0.10 -0.09 -0.07 -0.04 2.99 2.69 2oreE1 TRP 10 H 0.26 0.17 0.15 -0.55 7.97 8.01 2oreE1 TRP 10 HA 0.02 0.25 0.85 -0.75 4.62 4.99 2oreE1 TRP 10 HB2 0.01 0.04 -0.32 -0.04 3.23 2.92 2oreE1 TRP 10 HB3 0.03 -0.11 -0.02 -0.04 3.23 3.09 2oreE1 TRP 10 HD1 0.04 -0.01 -0.40 -0.04 7.22 6.81 2oreE1 TRP 10 HE1 0.05 0.02 -0.04 -0.04 10.20 10.19 2oreE1 TRP 10 HE3 0.05 0.08 -0.23 -0.04 7.59 7.45 2oreE1 TRP 10 HZ2 0.10 -0.06 -0.02 -0.04 7.44 7.41 2oreE1 TRP 10 HZ3 0.31 0.02 -0.12 -0.04 7.13 7.30 2oreE1 TRP 10 HH2 0.20 -0.09 -0.06 -0.04 7.19 7.19 2oreE1 ALA 11 H -0.46 0.21 0.16 -0.55 8.40 7.76 2oreE1 ALA 11 HA 0.02 0.04 0.49 -0.75 4.34 4.15 2oreE1 ALA 11 HB3 -0.15 0.03 0.15 -0.04 1.41 1.40 2oreE1 GLY 12 H 0.14 0.11 0.35 -0.55 8.43 8.49 2oreE1 GLY 12 HA2 0.11 0.03 0.29 -0.51 4.01 3.93 2oreE1 GLY 12 HA3 0.08 0.19 0.84 -0.51 4.01 4.62 2oreE1 GLY 13 H 0.20 0.21 0.26 -0.55 8.43 8.54 2oreE1 GLY 13 HA2 0.19 -0.08 0.43 -0.51 4.01 4.04 2oreE1 GLY 13 HA3 0.17 0.08 0.44 -0.51 4.01 4.20 2oreE1 LYS 14 H 0.17 0.05 0.23 -0.55 8.42 8.32 2oreE1 LYS 14 HA 0.16 0.15 0.61 -0.75 4.32 4.49 2oreE1 TYR 15 H 0.25 -0.01 -0.49 -0.55 8.29 7.49 2oreE1 TYR 15 HA 0.05 0.10 0.26 -0.75 4.56 4.22 2oreE1 TYR 15 HB2 0.06 -0.10 0.06 -0.04 3.06 3.04 2oreE1 TYR 15 HB3 0.06 0.03 -0.04 -0.04 2.98 3.00 2oreE1 TYR 15 HD2 0.04 -0.01 -0.08 -0.04 7.15 7.06 2oreE1 TYR 15 HE2 0.03 0.12 -0.18 -0.04 6.85 6.77 2oreE1 PRO 16 HA -0.01 0.13 0.52 -0.51 4.44 4.57 2oreE1 PRO 16 HB2 0.09 -0.10 0.12 -0.04 2.28 2.35 2oreE1 PRO 16 HB3 0.07 0.05 0.04 -0.04 2.02 2.14 2oreE1 PRO 16 HG2 0.13 0.06 0.03 -0.04 2.03 2.20 2oreE1 PRO 16 HG3 0.16 0.04 -0.03 -0.04 2.03 2.16 2oreE1 PRO 16 HD2 0.16 0.24 -0.06 -0.04 3.68 3.99 2oreE1 PRO 16 HD3 0.26 -0.01 -0.05 -0.04 3.65 3.81 2oreE1 LEU 17 H 0.09 0.11 -0.02 -0.55 8.37 8.00 2oreE1 LEU 17 HA 0.05 0.03 0.31 -0.75 4.35 3.97 2oreE1 LEU 17 HB2 0.11 0.01 0.06 -0.04 1.64 1.79 2oreE1 LEU 17 HB3 0.09 -0.02 -0.06 -0.04 1.64 1.61 2oreE1 LEU 17 HG 0.11 -0.02 0.04 -0.04 1.64 1.74 2oreE1 LEU 17 HD13 0.16 0.01 -0.05 -0.04 0.93 1.01 2oreE1 LEU 17 HD23 0.08 0.01 -0.03 -0.04 0.89 0.92 2oreE1 LEU 18 H 0.02 0.75 -0.39 -0.55 8.37 8.20 2oreE1 LEU 18 HA -0.02 -0.07 0.25 -0.75 4.35 3.75 2oreE1 LEU 18 HB2 -0.11 0.22 -0.04 -0.04 1.64 1.67 2oreE1 LEU 18 HB3 -0.07 0.02 -0.09 -0.04 1.64 1.46 2oreE1 LEU 18 HG 0.02 0.02 -0.31 -0.04 1.64 1.33 2oreE1 LEU 18 HD13 -0.07 0.04 -0.07 -0.04 0.93 0.78 2oreE1 LEU 18 HD23 0.00 -0.03 -0.22 -0.04 0.89 0.61 2oreE1 ASP 19 H -0.05 0.25 -0.15 -0.55 8.40 7.90 2oreE1 ASP 19 HA -0.04 0.05 0.42 -0.75 4.63 4.30 2oreE1 ASP 19 HB2 -0.03 -0.03 0.11 -0.04 2.71 2.72 2oreE1 ASP 19 HB3 -0.04 -0.01 0.05 -0.04 2.70 2.65 2oreE1 ASP 20 H 0.00 0.28 0.05 -0.55 8.40 8.19 2oreE1 ASP 20 HA -0.01 0.01 0.37 -0.75 4.63 4.25 2oreE1 ASP 20 HB2 0.08 0.04 0.05 -0.04 2.71 2.83 2oreE1 ASP 20 HB3 0.13 -0.02 -0.01 -0.04 2.70 2.76 2oreE1 ILE 21 H 0.02 0.34 -0.51 -0.55 8.25 7.56 2oreE1 ILE 21 HA 0.09 0.02 0.32 -0.75 4.18 3.85 2oreE1 ILE 21 HB -0.06 0.19 0.01 -0.04 1.89 1.98 2oreE1 ILE 21 HG12 0.11 0.01 -0.16 -0.04 1.49 1.40 2oreE1 ILE 21 HG13 0.06 -0.01 -0.29 -0.04 1.21 0.93 2oreE1 ILE 21 HG23 -0.29 -0.01 -0.23 -0.04 0.93 0.36 2oreE1 ILE 21 HD13 0.03 -0.02 -0.13 -0.04 0.88 0.71 2oreE1 LYS 22 H -0.03 0.68 0.06 -0.55 8.42 8.57 2oreE1 LYS 22 HA -0.01 0.02 0.34 -0.75 4.32 3.91 2oreE1 LYS 22 HB2 -0.04 0.06 0.12 -0.04 1.87 1.97 2oreE1 LYS 22 HB3 -0.03 -0.03 0.04 -0.04 1.79 1.73 2oreE1 LYS 22 HG2 -0.03 0.12 0.06 -0.04 1.46 1.56 2oreE1 LYS 22 HG3 -0.03 -0.10 -0.07 -0.04 1.46 1.21 2oreE1 LYS 22 HD2 0.01 -0.06 0.02 -0.04 1.69 1.62 2oreE1 LYS 22 HD3 0.00 0.08 0.01 -0.04 1.68 1.73 2oreE1 LYS 22 HE2 -0.02 -0.06 0.03 -0.04 2.99 2.90 2oreE1 LYS 22 HE3 0.01 0.06 0.14 -0.04 2.99 3.15 2oreE1 ARG 23 H -0.08 0.44 -0.41 -0.55 8.46 7.86 2oreE1 ARG 23 HA -0.14 -0.01 0.38 -0.75 4.34 3.81 2oreE1 HIS 24 H -0.07 0.37 -0.12 -0.55 8.41 8.05 2oreE1 HIS 24 HA -0.05 0.11 0.68 -0.75 4.63 4.61 2oreE1 HIS 24 HB2 -0.02 0.02 0.00 -0.04 3.26 3.22 2oreE1 HIS 24 HB3 -0.04 -0.07 0.05 -0.04 3.20 3.10 2oreE1 HIS 24 HD2 -0.40 -0.00 -0.07 -0.04 6.97 6.45 2oreE1 HIS 24 HE1 -0.12 -0.09 -0.05 -0.04 7.75 7.44 2oreE1 LEU 25 H 0.03 0.36 -0.36 -0.55 8.37 7.86 2oreE1 LEU 25 HA 0.11 0.00 0.45 -0.75 4.35 4.16 2oreE1 LEU 25 HB2 0.03 0.02 -0.11 -0.04 1.64 1.53 2oreE1 LEU 25 HB3 0.06 0.03 0.08 -0.04 1.64 1.76 2oreE1 LEU 25 HG 0.28 0.18 -0.22 -0.04 1.64 1.83 2oreE1 LEU 25 HD13 0.11 -0.02 -0.14 -0.04 0.93 0.83 2oreE1 LEU 25 HD23 0.11 -0.05 -0.16 -0.04 0.89 0.75 2oreE1 PRO 26 HA 0.04 0.01 0.37 -0.51 4.44 4.36 2oreE1 PRO 26 HB2 0.10 0.03 -0.07 -0.04 2.28 2.29 2oreE1 PRO 26 HB3 0.07 -0.02 0.09 -0.04 2.02 2.11 2oreE1 PRO 26 HG2 0.10 -0.05 -0.02 -0.04 2.03 2.02 2oreE1 PRO 26 HG3 0.09 0.04 0.02 -0.04 2.03 2.14 2oreE1 PRO 26 HD2 0.13 0.01 0.04 -0.04 3.68 3.82 2oreE1 PRO 26 HD3 0.12 0.43 0.36 -0.04 3.65 4.52 2oreE1 LYS 27 H 0.01 0.05 0.15 -0.55 8.42 8.08 2oreE1 LYS 27 HA -0.11 0.18 0.71 -0.75 4.32 4.34 2oreE1 GLY 28 H -0.10 0.32 0.20 -0.55 8.43 8.30 2oreE1 GLY 28 HA2 0.02 0.01 0.37 -0.51 4.01 3.90 2oreE1 GLY 28 HA3 0.09 0.17 0.22 -0.51 4.01 3.98 2oreE1 GLU 29 H 0.05 0.27 0.26 -0.55 8.60 8.63 2oreE1 GLU 29 HA 0.03 0.02 0.67 -0.75 4.29 4.25 2oreE1 GLU 29 HB2 0.03 0.02 0.29 -0.04 2.09 2.38 2oreE1 GLU 29 HB3 0.02 -0.04 0.05 -0.04 1.99 1.98 2oreE1 GLU 29 HG2 0.01 -0.00 0.07 -0.04 2.34 2.37 2oreE1 GLU 29 HG3 0.01 0.01 0.10 -0.04 2.34 2.41 2oreE1 CYS 30 H 0.03 0.35 0.14 -0.55 8.50 8.47 2oreE1 CYS 30 HA -0.09 0.41 0.83 -0.75 4.58 4.98 2oreE1 CYS 30 HB2 -0.01 -0.03 -0.11 -0.04 2.97 2.78 2oreE1 CYS 30 HB3 -0.02 -0.09 -0.08 -0.04 2.97 2.74 2oreE1 LEU 31 H -0.44 0.44 0.28 -0.55 8.37 8.11 2oreE1 LEU 31 HA -0.35 0.29 0.94 -0.75 4.35 4.47 2oreE1 LEU 31 HB2 -2.63 0.06 -0.07 -0.04 1.64 -1.05 2oreE1 LEU 31 HB3 -1.15 -0.07 0.15 -0.04 1.64 0.53 2oreE1 LEU 31 HG -1.11 -0.03 -0.12 -0.04 1.64 0.34 2oreE1 LEU 31 HD13 -0.07 -0.03 -0.35 -0.04 0.93 0.44 2oreE1 LEU 31 HD23 -0.30 0.13 0.01 -0.04 0.89 0.69 2oreE1 VAL 32 H -0.11 0.26 -0.02 -0.55 8.24 7.82 2oreE1 VAL 32 HA -0.07 0.14 0.76 -0.75 4.13 4.21 2oreE1 VAL 32 HB -0.05 -0.03 -0.01 -0.04 2.12 1.99 2oreE1 VAL 32 HG13 -0.07 0.00 -0.24 -0.04 0.97 0.62 2oreE1 VAL 32 HG23 -0.06 -0.00 -0.16 -0.04 0.95 0.68 2oreE1 GLU 33 H -0.04 0.64 0.29 -0.55 8.60 8.95 2oreE1 GLU 33 HA 0.04 0.38 0.97 -0.75 4.29 4.92 2oreE1 GLU 33 HB2 0.06 0.08 -0.15 -0.04 2.09 2.04 2oreE1 GLU 33 HB3 0.02 -0.15 0.23 -0.04 1.99 2.05 2oreE1 GLU 33 HG2 0.14 -0.12 -0.32 -0.04 2.34 2.00 2oreE1 GLU 33 HG3 0.20 0.28 0.04 -0.04 2.34 2.82 2oreE1 PRO 34 HA -0.22 0.02 0.39 -0.51 4.44 4.12 2oreE1 PRO 34 HB2 -0.66 -0.01 0.00 -0.04 2.28 1.57 2oreE1 PRO 34 HB3 -0.36 -0.06 0.11 -0.04 2.02 1.67 2oreE1 PRO 34 HG2 -0.02 0.08 -0.05 -0.04 2.03 2.00 2oreE1 PRO 34 HG3 -0.09 0.02 -0.09 -0.04 2.03 1.83 2oreE1 PRO 34 HD2 0.02 0.22 0.14 -0.04 3.68 4.03 2oreE1 PRO 34 HD3 -0.02 0.25 -0.16 -0.04 3.65 3.68 2oreE1 PHE 35 H 0.09 0.19 -0.29 -0.55 8.34 7.78 2oreE1 PHE 35 HA 0.01 0.10 0.85 -0.75 4.62 4.83 2oreE1 PHE 35 HB2 -0.09 0.04 0.12 -0.04 3.15 3.18 2oreE1 PHE 35 HB3 -0.05 0.01 0.10 -0.04 3.06 3.08 2oreE1 PHE 35 HD2 -0.15 -0.04 0.01 -0.04 7.28 7.06 2oreE1 PHE 35 HE2 -0.22 0.02 -0.01 -0.04 7.38 7.12 2oreE1 PHE 35 HZ -0.27 0.01 -0.03 -0.04 7.32 6.99 2oreE1 VAL 36 H 0.06 0.78 0.07 -0.55 8.24 8.60 2oreE1 VAL 36 HA 0.11 0.02 0.34 -0.75 4.13 3.84 2oreE1 VAL 36 HB 0.05 0.03 0.13 -0.04 2.12 2.29 2oreE1 VAL 36 HG13 0.18 0.08 -0.17 -0.04 0.97 1.02 2oreE1 VAL 36 HG23 0.05 -0.02 -0.11 -0.04 0.95 0.83 2oreE1 GLY 37 H 0.07 0.03 -0.22 -0.55 8.43 7.76 2oreE1 GLY 37 HA2 -0.20 0.00 0.23 -0.51 4.01 3.54 2oreE1 GLY 37 HA3 -0.03 0.05 0.32 -0.51 4.01 3.85 2oreE1 ALA 38 H -0.27 0.12 0.12 -0.55 8.40 7.82 2oreE1 ALA 38 HA -0.47 0.14 0.45 -0.75 4.34 3.70 2oreE1 ALA 38 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.38 2oreE1 GLY 39 H 0.02 0.38 -0.18 -0.55 8.43 8.11 2oreE1 GLY 39 HA2 0.15 0.07 0.19 -0.51 4.01 3.91 2oreE1 GLY 39 HA3 0.19 0.18 0.45 -0.51 4.01 4.32 2oreE1 SER 40 H 0.09 0.00 -0.14 -0.55 8.46 7.86 2oreE1 SER 40 HA 0.08 0.14 0.22 -0.75 4.49 4.18 2oreE1 SER 40 HB2 0.12 -0.03 0.07 -0.04 3.95 4.07 2oreE1 SER 40 HB3 0.14 0.12 -0.10 -0.04 3.93 4.05 2oreE1 VAL 41 H 0.10 0.05 -0.13 -0.55 8.24 7.71 2oreE1 VAL 41 HA 0.01 0.13 0.24 -0.75 4.13 3.75 2oreE1 VAL 41 HB 0.08 -0.08 -0.01 -0.04 2.12 2.07 2oreE1 VAL 41 HG13 -0.12 0.04 -0.24 -0.04 0.97 0.60 2oreE1 VAL 41 HG23 -0.24 -0.01 -0.04 -0.04 0.95 0.61 2oreE1 PHE 42 H 0.19 -0.01 -0.27 -0.55 8.34 7.71 2oreE1 PHE 42 HA 0.06 0.07 0.28 -0.75 4.62 4.28 2oreE1 PHE 42 HB2 -0.18 -0.03 -0.00 -0.04 3.15 2.90 2oreE1 PHE 42 HB3 -0.16 -0.06 0.02 -0.04 3.06 2.81 2oreE1 PHE 42 HD2 -1.35 -0.03 -0.07 -0.04 7.28 5.79 2oreE1 PHE 42 HE2 -1.25 0.05 -0.17 -0.04 7.38 5.97 2oreE1 PHE 42 HZ -0.63 0.03 -0.52 -0.04 7.32 6.16 2oreE1 LEU 43 H -0.18 0.60 -0.25 -0.55 8.37 8.00 2oreE1 LEU 43 HA -0.84 0.03 0.37 -0.75 4.35 3.16 2oreE1 LEU 43 HB2 -0.08 0.11 -0.11 -0.04 1.64 1.51 2oreE1 LEU 43 HB3 -0.17 -0.10 -0.06 -0.04 1.64 1.27 2oreE1 LEU 43 HG -0.15 0.12 -0.05 -0.04 1.64 1.52 2oreE1 LEU 43 HD13 0.08 -0.04 -0.30 -0.04 0.93 0.63 2oreE1 LEU 43 HD23 -0.58 -0.02 -0.07 -0.04 0.89 0.18 2oreE1 ASN 44 H -0.05 0.50 -0.67 -0.55 8.53 7.78 2oreE1 ASN 44 HA 0.01 0.12 0.92 -0.75 4.76 5.06 2oreE1 ASN 44 HB2 0.02 0.01 0.03 -0.04 2.88 2.90 2oreE1 ASN 44 HB3 0.01 -0.09 0.16 -0.04 2.79 2.84 2oreE1 ASN 44 HD21 0.14 0.26 -0.14 -0.04 7.03 7.24 2oreE1 ASN 44 HD22 0.07 0.20 -0.14 -0.04 7.74 7.83 2oreE1 THR 45 H 0.06 0.42 -0.02 -0.55 8.28 8.19 2oreE1 THR 45 HA 0.09 0.13 0.73 -0.75 4.39 4.59 2oreE1 THR 45 HB 0.56 -0.05 -0.03 -0.04 4.32 4.76 2oreE1 THR 45 HG23 0.18 0.00 -0.20 -0.04 1.22 1.16 2oreE1 ASP 46 H -0.01 0.17 -0.00 -0.55 8.40 8.02 2oreE1 ASP 46 HA 0.19 0.29 1.04 -0.75 4.63 5.40 2oreE1 PHE 47 H 0.40 0.19 -0.05 -0.55 8.34 8.32 2oreE1 PHE 47 HA -0.10 0.18 0.85 -0.75 4.62 4.80 2oreE1 PHE 47 HB2 -0.86 -0.05 0.00 -0.04 3.15 2.21 2oreE1 PHE 47 HB3 -0.32 0.28 0.18 -0.04 3.06 3.15 2oreE1 PHE 47 HD2 -0.10 0.01 -0.35 -0.04 7.28 6.80 2oreE1 PHE 47 HE2 -0.03 0.01 -0.15 -0.04 7.38 7.17 2oreE1 PHE 47 HZ -0.03 0.09 -0.13 -0.04 7.32 7.22 2oreE1 SER 48 H 0.04 0.29 0.30 -0.55 8.46 8.54 2oreE1 SER 48 HA 0.05 0.05 0.47 -0.75 4.49 4.30 2oreE1 SER 48 HB2 0.02 -0.04 0.08 -0.04 3.95 3.97 2oreE1 SER 48 HB3 0.01 -0.03 0.16 -0.04 3.93 4.03 2oreE1 ARG 49 H -0.03 0.32 0.01 -0.55 8.46 8.21 2oreE1 ARG 49 HA 0.11 0.39 0.75 -0.75 4.34 4.84 2oreE1 ARG 49 HB2 0.03 0.03 0.05 -0.04 1.90 1.97 2oreE1 ARG 49 HB3 0.03 0.06 -0.11 -0.04 1.80 1.73 2oreE1 ARG 49 HG2 0.02 -0.07 -0.22 -0.04 1.67 1.35 2oreE1 ARG 49 HG3 -0.01 -0.10 -0.20 -0.04 1.67 1.33 2oreE1 ARG 49 HD2 0.07 0.04 -0.15 -0.04 3.22 3.13 2oreE1 ARG 49 HD3 0.05 0.02 -0.11 -0.04 3.22 3.14 2oreE1 TYR 50 H 0.09 0.62 0.43 -0.55 8.29 8.88 2oreE1 TYR 50 HA -0.14 0.08 1.03 -0.75 4.56 4.78 2oreE1 TYR 50 HB2 -0.40 -0.05 0.04 -0.04 3.06 2.61 2oreE1 TYR 50 HB3 -0.36 -0.04 0.02 -0.04 2.98 2.56 2oreE1 TYR 50 HD2 -0.08 0.06 -0.16 -0.04 7.15 6.93 2oreE1 TYR 50 HE2 0.12 0.05 -0.09 -0.04 6.85 6.88 2oreE1 ILE 51 H -0.04 0.54 0.12 -0.55 8.25 8.32 2oreE1 ILE 51 HA 0.06 0.19 0.76 -0.75 4.18 4.44 2oreE1 ILE 51 HB -0.04 -0.08 0.06 -0.04 1.89 1.79 2oreE1 ILE 51 HG12 0.15 0.05 -0.02 -0.04 1.49 1.63 2oreE1 ILE 51 HG13 0.06 -0.01 -0.56 -0.04 1.21 0.66 2oreE1 ILE 51 HG23 -0.04 -0.01 -0.16 -0.04 0.93 0.68 2oreE1 ILE 51 HD13 -0.04 -0.01 -0.18 -0.04 0.88 0.61 2oreE1 LEU 52 H -0.23 0.66 0.22 -0.55 8.37 8.47 2oreE1 LEU 52 HA -0.08 0.13 1.07 -0.75 4.35 4.73 2oreE1 LEU 52 HB2 -0.38 -0.02 0.08 -0.04 1.64 1.28 2oreE1 LEU 52 HB3 -0.13 -0.03 0.04 -0.04 1.64 1.48 2oreE1 LEU 52 HG -0.76 -0.04 -0.12 -0.04 1.64 0.68 2oreE1 LEU 52 HD13 -1.52 0.01 -0.11 -0.04 0.93 -0.73 2oreE1 LEU 52 HD23 -0.26 0.02 -0.19 -0.04 0.89 0.42 2oreE1 ALA 53 H -0.01 0.69 0.35 -0.55 8.40 8.89 2oreE1 ALA 53 HA 0.12 0.35 1.15 -0.75 4.34 5.20 2oreE1 ALA 53 HB3 -0.02 -0.03 -0.02 -0.04 1.41 1.30 2oreE1 ASP 54 H 0.03 0.34 0.37 -0.55 8.40 8.60 2oreE1 ASP 54 HA -0.01 0.12 0.59 -0.75 4.63 4.58 2oreE1 ASP 54 HB2 0.07 0.16 -0.19 -0.04 2.71 2.71 2oreE1 ASP 54 HB3 0.05 0.04 -0.08 -0.04 2.70 2.66 2oreE1 ILE 55 H 0.06 0.14 0.19 -0.55 8.25 8.09 2oreE1 ILE 55 HA 0.03 0.09 0.30 -0.75 4.18 3.84 2oreE1 ILE 55 HB 0.09 -0.02 0.11 -0.04 1.89 2.03 2oreE1 ILE 55 HG12 0.09 0.03 -0.00 -0.04 1.49 1.57 2oreE1 ILE 55 HG13 0.05 0.01 -0.03 -0.04 1.21 1.20 2oreE1 ILE 55 HG23 0.12 -0.00 -0.07 -0.04 0.93 0.93 2oreE1 ILE 55 HD13 0.03 -0.01 -0.05 -0.04 0.88 0.81 2oreE1 ASN 56 H 0.11 0.03 -0.14 -0.55 8.53 7.98 2oreE1 ASN 56 HA 0.06 0.09 0.47 -0.75 4.76 4.63 2oreE1 ASN 56 HB2 0.25 0.06 0.09 -0.04 2.88 3.25 2oreE1 ASN 56 HB3 0.14 -0.02 0.09 -0.04 2.79 2.96 2oreE1 ASN 56 HD21 0.64 0.07 -0.05 -0.04 7.03 7.65 2oreE1 ASN 56 HD22 0.53 0.06 -0.01 -0.04 7.74 8.28 2oreE1 SER 57 H -0.01 0.24 0.22 -0.55 8.46 8.36 2oreE1 SER 57 HA -0.04 0.13 0.43 -0.75 4.49 4.26 2oreE1 SER 57 HB2 -0.03 0.04 0.06 -0.04 3.95 3.97 2oreE1 SER 57 HB3 -0.02 0.10 0.12 -0.04 3.93 4.09 2oreE1 ASP 58 H 0.01 0.10 -0.08 -0.55 8.40 7.88 2oreE1 ASP 58 HA -0.10 0.13 0.37 -0.75 4.63 4.28 2oreE1 ASP 58 HB2 0.20 -0.07 0.00 -0.04 2.71 2.81 2oreE1 ASP 58 HB3 -0.13 0.08 -0.08 -0.04 2.70 2.53 2oreE1 LEU 59 H -0.10 0.00 -0.46 -0.55 8.37 7.27 2oreE1 LEU 59 HA -0.65 0.09 0.25 -0.75 4.35 3.29 2oreE1 LEU 59 HB2 -0.01 -0.06 -0.02 -0.04 1.64 1.52 2oreE1 LEU 59 HB3 -0.13 0.14 0.00 -0.04 1.64 1.61 2oreE1 LEU 59 HG -0.75 0.04 -0.33 -0.04 1.64 0.56 2oreE1 LEU 59 HD13 -0.84 0.02 -0.10 -0.04 0.93 -0.02 2oreE1 LEU 59 HD23 -0.25 0.04 -0.08 -0.04 0.89 0.56 2oreE1 ILE 60 H -0.16 0.41 -0.17 -0.55 8.25 7.77 2oreE1 ILE 60 HA -0.12 0.06 0.32 -0.75 4.18 3.69 2oreE1 ILE 60 HB -0.05 0.00 0.02 -0.04 1.89 1.82 2oreE1 ILE 60 HG12 -0.01 0.11 -0.06 -0.04 1.49 1.48 2oreE1 ILE 60 HG13 0.04 0.03 -0.25 -0.04 1.21 0.99 2oreE1 ILE 60 HG23 0.03 -0.03 -0.36 -0.04 0.93 0.53 2oreE1 ILE 60 HD13 0.16 -0.04 -0.22 -0.04 0.88 0.74 2oreE1 SER 61 H -0.17 0.67 -0.17 -0.55 8.46 8.25 2oreE1 SER 61 HA -0.11 -0.00 0.32 -0.75 4.49 3.94 2oreE1 SER 61 HB2 -0.10 0.01 0.09 -0.04 3.95 3.91 2oreE1 SER 61 HB3 -0.17 0.09 0.13 -0.04 3.93 3.94 2oreE1 LEU 62 H -0.37 0.58 -0.26 -0.55 8.37 7.78 2oreE1 LEU 62 HA -0.31 -0.04 0.33 -0.75 4.35 3.58 2oreE1 LEU 62 HB2 -0.56 0.06 0.09 -0.04 1.64 1.19 2oreE1 LEU 62 HB3 -0.61 0.17 0.12 -0.04 1.64 1.28 2oreE1 LEU 62 HG -0.16 -0.03 -0.27 -0.04 1.64 1.14 2oreE1 LEU 62 HD13 -0.18 -0.02 0.04 -0.04 0.93 0.73 2oreE1 LEU 62 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 2oreE1 TYR 63 H -0.44 0.50 -0.20 -0.55 8.29 7.60 2oreE1 TYR 63 HA -0.43 -0.01 0.35 -0.75 4.56 3.71 2oreE1 TYR 63 HB2 -0.63 0.11 0.12 -0.04 3.06 2.61 2oreE1 TYR 63 HB3 -1.61 -0.01 -0.07 -0.04 2.98 1.24 2oreE1 TYR 63 HD2 -0.20 -0.05 -0.14 -0.04 7.15 6.71 2oreE1 TYR 63 HE2 -0.37 -0.04 -0.14 -0.04 6.85 6.26 2oreE1 ASN 64 H -0.22 0.63 -0.12 -0.55 8.53 8.27 2oreE1 ASN 64 HA -0.10 0.03 0.40 -0.75 4.76 4.34 2oreE1 ASN 64 HB2 -0.09 0.11 0.13 -0.04 2.88 2.99 2oreE1 ASN 64 HB3 -0.04 -0.07 -0.01 -0.04 2.79 2.64 2oreE1 ASN 64 HD21 -0.01 0.04 -0.06 -0.04 7.03 6.95 2oreE1 ASN 64 HD22 -0.06 -0.06 -0.13 -0.04 7.74 7.46 2oreE1 ILE 65 H -0.17 0.60 -0.24 -0.55 8.25 7.89 2oreE1 ILE 65 HA -0.05 -0.04 0.35 -0.75 4.18 3.69 2oreE1 ILE 65 HB -0.32 0.24 0.16 -0.04 1.89 1.92 2oreE1 ILE 65 HG12 -0.10 0.28 -0.03 -0.04 1.49 1.59 2oreE1 ILE 65 HG13 -0.10 -0.05 -0.18 -0.04 1.21 0.85 2oreE1 ILE 65 HG23 -0.13 -0.03 -0.22 -0.04 0.93 0.51 2oreE1 ILE 65 HD13 0.09 -0.05 -0.10 -0.04 0.88 0.78 2oreE1 VAL 66 H -0.30 0.69 -0.01 -0.55 8.24 8.07 2oreE1 VAL 66 HA -0.26 -0.06 0.23 -0.75 4.13 3.29 2oreE1 VAL 66 HB -0.20 0.12 0.07 -0.04 2.12 2.07 2oreE1 VAL 66 HG13 -0.15 -0.02 -0.15 -0.04 0.97 0.62 2oreE1 VAL 66 HG23 -0.63 0.01 -0.03 -0.04 0.95 0.25 2oreE1 LYS 67 H -0.07 0.52 -0.42 -0.55 8.42 7.89 2oreE1 LYS 67 HA 0.07 0.05 0.43 -0.75 4.32 4.12 2oreE1 LYS 67 HB2 0.10 0.01 0.06 -0.04 1.87 2.01 2oreE1 LYS 67 HB3 0.03 0.05 0.21 -0.04 1.79 2.04 2oreE1 LYS 67 HG2 0.06 -0.05 -0.24 -0.04 1.46 1.19 2oreE1 LYS 67 HG3 0.10 0.02 -0.17 -0.04 1.46 1.37 2oreE1 LYS 67 HD2 0.29 -0.09 -0.02 -0.04 1.69 1.83 2oreE1 LYS 67 HD3 0.10 -0.09 0.01 -0.04 1.68 1.65 2oreE1 LYS 67 HE2 0.01 0.42 0.00 -0.04 2.99 3.39 2oreE1 LYS 67 HE3 -0.05 0.09 0.10 -0.04 2.99 3.10 2oreE1 MET 68 H -0.00 0.65 0.10 -0.55 8.47 8.67 2oreE1 MET 68 HA 0.02 0.12 0.57 -0.75 4.52 4.48 2oreE1 MET 68 HB2 0.01 0.00 0.06 -0.04 2.15 2.18 2oreE1 MET 68 HB3 0.01 -0.07 0.13 -0.04 2.03 2.06 2oreE1 MET 68 HG2 0.03 0.00 0.02 -0.04 2.63 2.65 2oreE1 MET 68 HG3 0.03 0.07 0.12 -0.04 2.56 2.73 2oreE1 MET 68 HE3 0.04 -0.00 0.02 -0.04 2.10 2.12 2oreE1 ARG 69 H 0.01 0.72 -0.20 -0.55 8.46 8.43 2oreE1 ARG 69 HA 0.03 0.12 0.79 -0.75 4.34 4.53 2oreE1 ARG 69 HB2 0.10 0.09 0.06 -0.04 1.90 2.12 2oreE1 ARG 69 HB3 0.05 -0.16 0.15 -0.04 1.80 1.80 2oreE1 ARG 69 HG2 -0.03 0.03 -0.05 -0.04 1.67 1.58 2oreE1 ARG 69 HG3 0.00 -0.02 -0.57 -0.04 1.67 1.05 2oreE1 ARG 69 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.10 2oreE1 ARG 69 HD3 0.06 -0.02 -0.05 -0.04 3.22 3.17 2oreE1 THR 70 H 0.04 0.34 -0.22 -0.55 8.28 7.89 2oreE1 THR 70 HA 0.02 0.09 0.36 -0.75 4.39 4.11 2oreE1 THR 70 HB 0.10 -0.23 0.15 -0.04 4.32 4.30 2oreE1 THR 70 HG23 0.01 -0.01 -0.06 -0.04 1.22 1.11 2oreE1 ASP 71 H 0.10 0.17 -0.03 -0.55 8.40 8.10 2oreE1 ASP 71 HA 0.15 0.04 0.35 -0.75 4.63 4.41 2oreE1 ASP 71 HB2 0.08 -0.01 0.08 -0.04 2.71 2.82 2oreE1 ASP 71 HB3 0.09 0.03 -0.06 -0.04 2.70 2.71 2oreE1 GLU 72 H 0.07 0.09 -0.24 -0.55 8.60 7.98 2oreE1 GLU 72 HA 0.06 -0.00 0.32 -0.75 4.29 3.92 2oreE1 GLU 72 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.10 2oreE1 GLU 72 HB3 0.07 0.16 0.08 -0.04 1.99 2.25 2oreE1 GLU 72 HG2 -0.11 -0.02 -0.09 -0.04 2.34 2.07 2oreE1 GLU 72 HG3 -0.11 -0.02 0.03 -0.04 2.34 2.20 2oreE1 TYR 73 H 0.30 0.65 -0.27 -0.55 8.29 8.42 2oreE1 TYR 73 HA 0.26 -0.06 0.33 -0.75 4.56 4.33 2oreE1 TYR 73 HB2 0.15 0.05 -0.04 -0.04 3.06 3.18 2oreE1 TYR 73 HB3 -0.03 0.17 0.18 -0.04 2.98 3.25 2oreE1 TYR 73 HD2 -0.37 -0.01 -0.08 -0.04 7.15 6.65 2oreE1 TYR 73 HE2 -0.32 -0.02 -0.29 -0.04 6.85 6.17 2oreE1 VAL 74 H 0.06 0.56 0.12 -0.55 8.24 8.43 2oreE1 VAL 74 HA -0.20 -0.04 0.31 -0.75 4.13 3.45 2oreE1 VAL 74 HB 0.00 0.04 0.02 -0.04 2.12 2.14 2oreE1 VAL 74 HG13 -0.05 -0.01 -0.05 -0.04 0.97 0.81 2oreE1 VAL 74 HG23 -0.46 0.12 -0.00 -0.04 0.95 0.57 2oreE1 GLN 75 H 0.03 0.49 -0.47 -0.55 8.47 7.97 2oreE1 GLN 75 HA -0.02 -0.01 0.45 -0.75 4.36 4.03 2oreE1 ALA 76 H 0.02 0.48 0.15 -0.55 8.40 8.50 2oreE1 ALA 76 HA -0.04 -0.01 0.41 -0.75 4.34 3.95 2oreE1 ALA 76 HB3 0.06 -0.01 0.10 -0.04 1.41 1.52 2oreE1 ALA 77 H -0.35 0.71 -0.15 -0.55 8.40 8.07 2oreE1 ALA 77 HA -0.19 -0.00 0.38 -0.75 4.34 3.77 2oreE1 ALA 77 HB3 -0.53 0.00 -0.05 -0.04 1.41 0.80 2oreE1 ARG 78 H -0.25 0.55 -0.22 -0.55 8.46 7.99 2oreE1 ARG 78 HA -1.42 -0.03 0.39 -0.75 4.34 2.53 2oreE1 ARG 78 HB2 -0.77 0.01 0.16 -0.04 1.90 1.26 2oreE1 ARG 78 HB3 -0.31 0.20 0.18 -0.04 1.80 1.83 2oreE1 ARG 78 HG2 -0.32 0.01 -0.15 -0.04 1.67 1.17 2oreE1 ARG 78 HG3 -0.83 -0.04 0.10 -0.04 1.67 0.86 2oreE1 ARG 78 HD2 -0.13 -0.04 -0.00 -0.04 3.22 3.01 2oreE1 ARG 78 HD3 -0.13 -0.06 0.02 -0.04 3.22 3.00 2oreE1 GLU 79 H -0.16 0.34 -0.42 -0.55 8.60 7.82 2oreE1 GLU 79 HA -0.08 0.04 0.34 -0.75 4.29 3.84 2oreE1 GLU 79 HB2 -0.08 0.17 0.06 -0.04 2.09 2.20 2oreE1 GLU 79 HB3 -0.05 -0.08 0.05 -0.04 1.99 1.87 2oreE1 GLU 79 HG2 -0.07 -0.03 -0.01 -0.04 2.34 2.19 2oreE1 GLU 79 HG3 -0.06 0.14 0.04 -0.04 2.34 2.41 2oreE1 LEU 80 H -0.01 0.42 -0.50 -0.55 8.37 7.73 2oreE1 LEU 80 HA -0.04 0.05 0.61 -0.75 4.35 4.23 2oreE1 LEU 80 HB2 0.18 0.18 0.06 -0.04 1.64 2.01 2oreE1 LEU 80 HB3 -0.22 -0.08 0.02 -0.04 1.64 1.31 2oreE1 LEU 80 HG -0.14 0.15 0.00 -0.04 1.64 1.62 2oreE1 LEU 80 HD13 -0.48 -0.03 -0.10 -0.04 0.93 0.28 2oreE1 LEU 80 HD23 -0.25 -0.03 -0.18 -0.04 0.89 0.40 2oreE1 PHE 81 H 0.29 0.24 -0.19 -0.55 8.34 8.14 2oreE1 PHE 81 HA 0.25 0.09 0.56 -0.75 4.62 4.76 2oreE1 PHE 81 HB2 -0.26 0.04 0.20 -0.04 3.15 3.09 2oreE1 PHE 81 HB3 0.11 0.01 0.06 -0.04 3.06 3.20 2oreE1 PHE 81 HD2 0.17 0.04 -0.24 -0.04 7.28 7.21 2oreE1 PHE 81 HE2 0.19 0.05 -0.20 -0.04 7.38 7.37 2oreE1 PHE 81 HZ 0.18 0.17 -0.24 -0.04 7.32 7.39 2oreE1 VAL 82 H 0.15 0.45 0.16 -0.55 8.24 8.45 2oreE1 VAL 82 HA 0.11 0.17 0.65 -0.75 4.13 4.31 2oreE1 VAL 82 HB 0.05 -0.06 0.14 -0.04 2.12 2.21 2oreE1 VAL 82 HG13 0.03 0.02 -0.40 -0.04 0.97 0.58 2oreE1 VAL 82 HG23 0.04 -0.04 -0.18 -0.04 0.95 0.74 2oreE1 PRO 83 HA 0.13 0.20 0.66 -0.51 4.44 4.92 2oreE1 PRO 83 HB2 0.05 -0.01 0.09 -0.04 2.28 2.37 2oreE1 PRO 83 HB3 0.07 0.07 0.12 -0.04 2.02 2.23 2oreE1 PRO 83 HG2 0.06 0.04 0.09 -0.04 2.03 2.17 2oreE1 PRO 83 HG3 0.08 0.10 0.03 -0.04 2.03 2.20 2oreE1 PRO 83 HD2 0.06 0.06 0.23 -0.04 3.68 3.99 2oreE1 PRO 83 HD3 0.08 0.19 0.20 -0.04 3.65 4.07 2oreE1 GLU 84 H 0.05 0.16 -0.01 -0.55 8.60 8.26 2oreE1 GLU 84 HA 0.02 0.04 0.32 -0.75 4.29 3.91 2oreE1 GLU 84 HB2 0.01 0.05 0.01 -0.04 2.09 2.12 2oreE1 GLU 84 HB3 -0.01 0.01 0.02 -0.04 1.99 1.96 2oreE1 GLU 84 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 2oreE1 GLU 84 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 2oreE1 THR 85 H 0.06 0.16 -0.78 -0.55 8.28 7.17 2oreE1 THR 85 HA -0.14 0.10 0.88 -0.75 4.39 4.47 2oreE1 THR 85 HB -0.26 -0.10 0.16 -0.04 4.32 4.07 2oreE1 THR 85 HG23 -0.01 -0.03 -0.05 -0.04 1.22 1.09 2oreE1 ASN 86 H 0.15 0.70 -0.11 -0.55 8.53 8.72 2oreE1 ASN 86 HA 0.55 0.13 1.03 -0.75 4.76 5.72 2oreE1 ASN 86 HB2 0.43 0.07 0.14 -0.04 2.88 3.48 2oreE1 ASN 86 HB3 0.21 0.01 0.34 -0.04 2.79 3.31 2oreE1 ASN 86 HD21 -0.02 0.21 -0.06 -0.04 7.03 7.12 2oreE1 ASN 86 HD22 0.04 -0.03 0.09 -0.04 7.74 7.80 2oreE1 CYS 87 H -0.20 0.34 0.00 -0.55 8.50 8.10 2oreE1 CYS 87 HA -0.09 0.09 0.46 -0.75 4.58 4.29 2oreE1 CYS 87 HB2 -0.03 -0.08 0.11 -0.04 2.97 2.92 2oreE1 CYS 87 HB3 0.02 0.34 -0.04 -0.04 2.97 3.24 2oreE1 ALA 88 H -0.19 0.22 0.15 -0.55 8.40 8.04 2oreE1 ALA 88 HA -0.27 0.04 0.41 -0.75 4.34 3.77 2oreE1 ALA 88 HB3 0.15 0.03 0.14 -0.04 1.41 1.69 2oreE1 GLU 89 H -0.03 0.11 -0.09 -0.55 8.60 8.04 2oreE1 GLU 89 HA 0.01 0.05 0.33 -0.75 4.29 3.93 2oreE1 VAL 90 H -0.15 0.12 -0.17 -0.55 8.24 7.49 2oreE1 VAL 90 HA -0.33 0.03 0.45 -0.75 4.13 3.53 2oreE1 VAL 90 HB -0.27 0.04 0.10 -0.04 2.12 1.96 2oreE1 VAL 90 HG13 -0.97 -0.00 -0.06 -0.04 0.97 -0.11 2oreE1 VAL 90 HG23 -0.21 0.05 0.08 -0.04 0.95 0.84 2oreE1 TYR 91 H -0.17 0.58 0.04 -0.55 8.29 8.20 2oreE1 TYR 91 HA 0.02 0.05 0.42 -0.75 4.56 4.30 2oreE1 TYR 91 HB2 -0.39 0.03 0.11 -0.04 3.06 2.77 2oreE1 TYR 91 HB3 -0.50 -0.01 0.15 -0.04 2.98 2.58 2oreE1 TYR 91 HD2 -0.57 0.01 -0.10 -0.04 7.15 6.45 2oreE1 TYR 91 HE2 -0.20 0.05 -0.17 -0.04 6.85 6.48 2oreE1 TYR 92 H 0.13 0.71 -0.03 -0.55 8.29 8.54 2oreE1 TYR 92 HA -0.02 0.04 0.47 -0.75 4.56 4.30 2oreE1 TYR 92 HB2 0.02 0.13 0.06 -0.04 3.06 3.23 2oreE1 TYR 92 HB3 0.04 -0.03 0.05 -0.04 2.98 3.00 2oreE1 TYR 92 HD2 0.09 0.09 0.04 -0.04 7.15 7.33 2oreE1 TYR 92 HE2 0.15 0.01 0.05 -0.04 6.85 7.02 2oreE1 GLN 93 H -0.07 0.36 -0.40 -0.55 8.47 7.81 2oreE1 GLN 93 HA 0.04 0.02 0.53 -0.75 4.36 4.20 2oreE1 GLN 93 HB2 -0.08 0.13 0.19 -0.04 2.15 2.35 2oreE1 GLN 93 HB3 -0.24 0.14 0.25 -0.04 2.02 2.13 2oreE1 GLN 93 HG2 0.04 -0.04 -0.07 -0.04 2.40 2.28 2oreE1 GLN 93 HG3 0.00 -0.03 0.06 -0.04 2.39 2.38 2oreE1 GLN 93 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 2oreE1 GLN 93 HE22 0.04 -0.02 -0.03 -0.04 7.69 7.65 2oreE1 PHE 94 H -0.15 0.67 0.09 -0.55 8.34 8.39 2oreE1 PHE 94 HA -0.10 -0.01 0.43 -0.75 4.62 4.19 2oreE1 PHE 94 HB2 -0.23 0.16 0.20 -0.04 3.15 3.24 2oreE1 PHE 94 HB3 -0.21 -0.05 -0.01 -0.04 3.06 2.75 2oreE1 PHE 94 HD2 -1.07 -0.03 -0.03 -0.04 7.28 6.11 2oreE1 PHE 94 HE2 -0.51 0.02 -0.00 -0.04 7.38 6.85 2oreE1 PHE 94 HZ -0.26 0.01 -0.02 -0.04 7.32 7.01 2oreE1 ARG 95 H -0.12 0.62 -0.07 -0.55 8.46 8.34 2oreE1 ARG 95 HA 0.02 -0.00 0.35 -0.75 4.34 3.95 2oreE1 ARG 95 HB2 -0.41 0.08 0.09 -0.04 1.90 1.63 2oreE1 ARG 95 HB3 -0.00 0.05 0.05 -0.04 1.80 1.85 2oreE1 ARG 95 HG2 0.24 -0.03 -0.03 -0.04 1.67 1.80 2oreE1 ARG 95 HG3 0.34 -0.08 0.02 -0.04 1.67 1.91 2oreE1 ARG 95 HD2 0.15 0.02 -0.24 -0.04 3.22 3.11 2oreE1 ARG 95 HD3 0.10 0.07 -0.12 -0.04 3.22 3.23 2oreE1 GLU 96 H 0.09 0.36 -0.51 -0.55 8.60 7.99 2oreE1 GLU 96 HA 0.13 0.02 0.48 -0.75 4.29 4.17 2oreE1 GLU 96 HB2 0.10 0.13 0.17 -0.04 2.09 2.44 2oreE1 GLU 96 HB3 0.08 0.11 0.18 -0.04 1.99 2.32 2oreE1 GLU 96 HG2 0.06 -0.02 -0.10 -0.04 2.34 2.24 2oreE1 GLU 96 HG3 0.08 -0.05 0.04 -0.04 2.34 2.37 2oreE1 GLU 97 H 0.11 0.63 0.06 -0.55 8.60 8.85 2oreE1 GLU 97 HA 0.05 -0.03 0.32 -0.75 4.29 3.88 2oreE1 GLU 97 HB2 0.09 0.03 0.13 -0.04 2.09 2.29 2oreE1 GLU 97 HB3 0.07 0.10 0.14 -0.04 1.99 2.26 2oreE1 GLU 97 HG2 -0.00 -0.04 -0.16 -0.04 2.34 2.10 2oreE1 GLU 97 HG3 0.01 -0.04 0.05 -0.04 2.34 2.32 2oreE1 PHE 98 H 0.21 0.62 -0.44 -0.55 8.34 8.17 2oreE1 PHE 98 HA -0.01 -0.06 0.41 -0.75 4.62 4.21 2oreE1 PHE 98 HB2 -0.04 -0.03 0.02 -0.04 3.15 3.05 2oreE1 PHE 98 HB3 0.01 0.20 0.18 -0.04 3.06 3.40 2oreE1 PHE 98 HD2 0.05 -0.00 -0.02 -0.04 7.28 7.27 2oreE1 PHE 98 HE2 0.19 0.00 -0.06 -0.04 7.38 7.47 2oreE1 PHE 98 HZ 0.24 -0.09 -0.07 -0.04 7.32 7.36 2oreE1 ASN 99 H 0.29 0.54 0.09 -0.55 8.53 8.91 2oreE1 ASN 99 HA -0.01 -0.02 0.39 -0.75 4.76 4.36 2oreE1 ASN 99 HB2 0.16 0.09 0.20 -0.04 2.88 3.29 2oreE1 ASN 99 HB3 0.13 -0.06 0.07 -0.04 2.79 2.90 2oreE1 ASN 99 HD21 0.33 0.28 0.13 -0.04 7.03 7.73 2oreE1 ASN 99 HD22 0.23 0.01 0.02 -0.04 7.74 7.96 2oreE1 LYS 100 H 0.02 0.47 -0.41 -0.55 8.42 7.94 2oreE1 LYS 100 HA -0.00 0.09 0.69 -0.75 4.32 4.34 2oreE1 SER 101 H -0.09 0.45 -0.08 -0.55 8.46 8.19 2oreE1 SER 101 HA -0.04 -0.05 0.44 -0.75 4.49 4.08 2oreE1 SER 101 HB2 -0.06 0.14 0.18 -0.04 3.95 4.16 2oreE1 SER 101 HB3 -0.17 0.14 0.15 -0.04 3.93 4.01 2oreE1 GLN 102 H -0.04 -0.04 0.23 -0.55 8.47 8.07 2oreE1 GLN 102 HA -0.06 0.27 0.83 -0.75 4.36 4.64 2oreE1 GLN 102 HB2 -0.02 -0.05 0.07 -0.04 2.15 2.10 2oreE1 GLN 102 HB3 -0.03 -0.03 0.12 -0.04 2.02 2.04 2oreE1 GLN 102 HG2 -0.03 0.16 -0.20 -0.04 2.40 2.29 2oreE1 GLN 102 HG3 -0.02 -0.05 0.00 -0.04 2.39 2.28 2oreE1 GLN 102 HE21 -0.03 -0.06 0.01 -0.04 6.97 6.84 2oreE1 GLN 102 HE22 -0.04 0.19 -0.10 -0.04 7.69 7.70 2oreE1 ASP 103 H -0.03 -0.02 0.11 -0.55 8.40 7.91 2oreE1 ASP 103 HA 0.00 0.25 0.73 -0.75 4.63 4.86 2oreE1 ASP 103 HB2 0.02 0.10 0.11 -0.04 2.71 2.89 2oreE1 ASP 103 HB3 0.01 -0.01 0.21 -0.04 2.70 2.87 2oreE1 PRO 104 HA -0.03 0.09 0.28 -0.51 4.44 4.27 2oreE1 PRO 104 HB2 0.03 -0.02 0.06 -0.04 2.28 2.31 2oreE1 PRO 104 HB3 -0.02 0.06 0.03 -0.04 2.02 2.05 2oreE1 PRO 104 HG2 -0.00 0.06 0.10 -0.04 2.03 2.14 2oreE1 PRO 104 HG3 -0.02 0.10 0.08 -0.04 2.03 2.15 2oreE1 PRO 104 HD2 0.02 0.03 0.23 -0.04 3.68 3.92 2oreE1 PRO 104 HD3 -0.01 0.48 0.44 -0.04 3.65 4.52 2oreE1 PHE 105 H 0.17 0.13 -0.19 -0.55 8.34 7.90 2oreE1 PHE 105 HA -0.01 0.11 0.33 -0.75 4.62 4.30 2oreE1 PHE 105 HB2 -0.01 0.05 0.05 -0.04 3.15 3.20 2oreE1 PHE 105 HB3 0.00 -0.06 0.04 -0.04 3.06 3.00 2oreE1 PHE 105 HD2 0.01 -0.01 -0.10 -0.04 7.28 7.14 2oreE1 PHE 105 HE2 0.09 0.04 -0.10 -0.04 7.38 7.36 2oreE1 PHE 105 HZ 0.06 0.12 -0.27 -0.04 7.32 7.19 2oreE1 ARG 106 H 0.12 0.08 -0.16 -0.55 8.46 7.95 2oreE1 ARG 106 HA -0.10 0.06 0.39 -0.75 4.34 3.94 2oreE1 ARG 106 HB2 0.06 -0.02 0.10 -0.04 1.90 2.00 2oreE1 ARG 106 HB3 0.00 0.05 0.13 -0.04 1.80 1.94 2oreE1 ARG 106 HG2 -0.02 0.02 -0.02 -0.04 1.67 1.61 2oreE1 ARG 106 HG3 -0.04 0.03 -0.23 -0.04 1.67 1.39 2oreE1 ARG 106 HD2 -0.10 -0.06 0.07 -0.04 3.22 3.10 2oreE1 ARG 106 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 2oreE1 ARG 107 H -0.02 0.63 -0.14 -0.55 8.46 8.37 2oreE1 ARG 107 HA 0.15 0.01 0.34 -0.75 4.34 4.09 2oreE1 ARG 107 HB2 -0.05 0.09 -0.00 -0.04 1.90 1.90 2oreE1 ARG 107 HB3 -0.01 -0.05 -0.10 -0.04 1.80 1.60 2oreE1 ARG 107 HG2 -0.56 0.11 -0.02 -0.04 1.67 1.16 2oreE1 ARG 107 HG3 -0.15 -0.10 -0.12 -0.04 1.67 1.26 2oreE1 ARG 107 HD2 -0.24 0.27 -0.33 -0.04 3.22 2.88 2oreE1 ARG 107 HD3 -0.13 -0.10 -0.48 -0.04 3.22 2.47 2oreE1 ALA 108 H -0.03 0.56 -0.28 -0.55 8.40 8.09 2oreE1 ALA 108 HA -0.00 -0.02 0.34 -0.75 4.34 3.90 2oreE1 ALA 108 HB3 -0.21 0.04 0.05 -0.04 1.41 1.25 2oreE1 VAL 109 H -0.08 0.45 -0.27 -0.55 8.24 7.79 2oreE1 VAL 109 HA 0.11 0.02 0.44 -0.75 4.13 3.95 2oreE1 VAL 109 HB -0.17 0.08 0.19 -0.04 2.12 2.19 2oreE1 VAL 109 HG13 -0.18 -0.02 -0.20 -0.04 0.97 0.52 2oreE1 VAL 109 HG23 -0.50 0.06 -0.04 -0.04 0.95 0.43 2oreE1 LEU 110 H -0.01 0.62 0.08 -0.55 8.37 8.51 2oreE1 LEU 110 HA -0.11 -0.01 0.33 -0.75 4.35 3.81 2oreE1 LEU 110 HB2 0.25 0.08 0.07 -0.04 1.64 2.00 2oreE1 LEU 110 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.56 2oreE1 LEU 110 HG -0.18 0.03 0.04 -0.04 1.64 1.49 2oreE1 LEU 110 HD13 -0.01 -0.00 -0.17 -0.04 0.93 0.70 2oreE1 LEU 110 HD23 -0.64 -0.01 0.00 -0.04 0.89 0.21 2oreE1 PHE 111 H 0.23 0.58 -0.53 -0.55 8.34 8.07 2oreE1 PHE 111 HA -0.51 -0.04 0.34 -0.75 4.62 3.65 2oreE1 PHE 111 HB2 0.07 0.14 0.05 -0.04 3.15 3.36 2oreE1 PHE 111 HB3 0.01 0.19 0.09 -0.04 3.06 3.31 2oreE1 PHE 111 HD2 -0.10 0.04 -0.17 -0.04 7.28 7.01 2oreE1 PHE 111 HE2 0.10 -0.04 -0.13 -0.04 7.38 7.27 2oreE1 PHE 111 HZ 0.39 -0.05 -0.14 -0.04 7.32 7.48 2oreE1 LEU 112 H 0.28 0.50 -0.11 -0.55 8.37 8.50 2oreE1 LEU 112 HA 0.21 -0.01 0.36 -0.75 4.35 4.16 2oreE1 LEU 112 HB2 0.33 -0.00 0.11 -0.04 1.64 2.03 2oreE1 LEU 112 HB3 0.27 0.15 0.13 -0.04 1.64 2.14 2oreE1 LEU 112 HG 0.37 0.01 -0.21 -0.04 1.64 1.76 2oreE1 LEU 112 HD13 0.25 -0.01 0.04 -0.04 0.93 1.17 2oreE1 LEU 112 HD23 -0.16 -0.02 -0.06 -0.04 0.89 0.60 2oreE1 TYR 113 H 0.23 0.36 -0.33 -0.55 8.29 7.99 2oreE1 TYR 113 HA -0.07 0.05 0.39 -0.75 4.56 4.17 2oreE1 TYR 113 HB2 -0.09 0.00 0.02 -0.04 3.06 2.95 2oreE1 TYR 113 HB3 -0.13 0.14 0.16 -0.04 2.98 3.11 2oreE1 TYR 113 HD2 -0.48 0.03 -0.11 -0.04 7.15 6.54 2oreE1 TYR 113 HE2 -0.82 0.04 0.00 -0.04 6.85 6.02 2oreE1 LEU 114 H -0.08 0.74 0.01 -0.55 8.37 8.49 2oreE1 LEU 114 HA -0.05 -0.04 0.36 -0.75 4.35 3.88 2oreE1 LEU 114 HB2 -0.77 0.14 0.16 -0.04 1.64 1.13 2oreE1 LEU 114 HB3 -0.48 -0.04 0.01 -0.04 1.64 1.09 2oreE1 LEU 114 HG -0.18 0.15 0.03 -0.04 1.64 1.60 2oreE1 LEU 114 HD13 -1.18 -0.03 -0.08 -0.04 0.93 -0.39 2oreE1 LEU 114 HD23 -0.18 -0.03 -0.03 -0.04 0.89 0.61 2oreE1 ASN 115 H -0.25 0.56 -0.28 -0.55 8.53 8.01 2oreE1 ASN 115 HA -0.11 0.07 0.32 -0.75 4.76 4.28 2oreE1 ASN 115 HB2 -0.34 -0.01 0.04 -0.04 2.88 2.53 2oreE1 ASN 115 HB3 -0.00 0.13 0.10 -0.04 2.79 2.98 2oreE1 ASN 115 HD21 0.19 0.30 -0.03 -0.04 7.03 7.46 2oreE1 ASN 115 HD22 -0.00 -0.03 -0.08 -0.04 7.74 7.59 2oreE1 ARG 116 H -0.02 0.36 -0.38 -0.55 8.46 7.86 2oreE1 ARG 116 HA -0.11 0.14 1.00 -0.75 4.34 4.61 2oreE1 ARG 116 HB2 0.16 0.08 0.12 -0.04 1.90 2.22 2oreE1 ARG 116 HB3 0.07 -0.12 0.03 -0.04 1.80 1.74 2oreE1 ARG 116 HG2 0.19 -0.07 -0.12 -0.04 1.67 1.63 2oreE1 ARG 116 HG3 0.54 0.01 0.04 -0.04 1.67 2.21 2oreE1 ARG 116 HD2 0.23 0.15 0.13 -0.04 3.22 3.68 2oreE1 ARG 116 HD3 0.06 -0.07 0.10 -0.04 3.22 3.27 2oreE1 TYR 117 H -0.09 0.65 0.14 -0.55 8.29 8.43 2oreE1 TYR 117 HA -0.25 0.10 0.82 -0.75 4.56 4.47 2oreE1 TYR 117 HB2 -0.86 0.13 0.06 -0.04 3.06 2.35 2oreE1 TYR 117 HB3 -0.02 -0.16 0.15 -0.04 2.98 2.91 2oreE1 TYR 117 HD2 -0.21 -0.06 0.02 -0.04 7.15 6.87 2oreE1 TYR 117 HE2 -0.46 -0.03 -0.17 -0.04 6.85 6.15 2oreE1 GLY 118 H -0.05 0.37 -0.14 -0.55 8.43 8.06 2oreE1 GLY 118 HA2 -0.18 -0.00 0.75 -0.51 4.01 4.06 2oreE1 GLY 118 HA3 0.13 0.19 0.32 -0.51 4.01 4.14 2oreE1 TYR 119 H 0.08 0.81 0.11 -0.55 8.29 8.73 2oreE1 TYR 119 HA -0.00 -0.01 0.35 -0.75 4.56 4.14 2oreE1 TYR 119 HB2 -0.07 0.08 -0.22 -0.04 3.06 2.81 2oreE1 TYR 119 HB3 -0.06 -0.07 0.04 -0.04 2.98 2.85 2oreE1 TYR 119 HD2 -0.07 0.02 -0.13 -0.04 7.15 6.93 2oreE1 TYR 119 HE2 -0.05 -0.00 -0.05 -0.04 6.85 6.70 2oreE1 ASN 120 H -0.24 0.15 0.17 -0.55 8.53 8.06 2oreE1 ASN 120 HA -0.05 0.03 0.32 -0.75 4.76 4.30 2oreE1 ASN 120 HB2 -0.32 -0.00 -0.23 -0.04 2.88 2.28 2oreE1 ASN 120 HB3 -0.15 -0.00 0.17 -0.04 2.79 2.77 2oreE1 ASN 120 HD21 -0.59 0.02 -0.01 -0.04 7.03 6.41 2oreE1 ASN 120 HD22 -2.00 -0.05 -0.09 -0.04 7.74 5.56 2oreE1 GLY 121 H -0.10 0.32 -0.41 -0.55 8.43 7.69 2oreE1 GLY 121 HA2 -0.08 0.15 0.26 -0.51 4.01 3.82 2oreE1 GLY 121 HA3 -0.07 -0.04 0.37 -0.51 4.01 3.76 2oreE1 LEU 122 H -0.03 0.40 -0.37 -0.55 8.37 7.82 2oreE1 LEU 122 HA -0.16 0.08 0.71 -0.75 4.35 4.23 2oreE1 LEU 122 HB2 -0.02 0.07 0.01 -0.04 1.64 1.65 2oreE1 LEU 122 HB3 -0.11 -0.17 -0.04 -0.04 1.64 1.29 2oreE1 LEU 122 HG -0.05 0.24 -0.07 -0.04 1.64 1.72 2oreE1 LEU 122 HD13 0.10 -0.03 -0.08 -0.04 0.93 0.89 2oreE1 LEU 122 HD23 -0.08 -0.03 0.01 -0.04 0.89 0.75 2oreE1 CYS 123 H -0.25 0.16 0.04 -0.55 8.50 7.90 2oreE1 CYS 123 HA 0.06 0.17 0.78 -0.75 4.58 4.84 2oreE1 CYS 123 HB2 -0.27 0.13 -0.11 -0.04 2.97 2.68 2oreE1 CYS 123 HB3 -0.50 -0.05 0.19 -0.04 2.97 2.57 2oreE1 ARG 124 H -0.46 0.21 0.06 -0.55 8.46 7.71 2oreE1 ARG 124 HA -0.06 0.21 0.97 -0.75 4.34 4.70 2oreE1 ARG 124 HB2 -0.22 -0.06 -0.03 -0.04 1.90 1.55 2oreE1 ARG 124 HB3 -0.07 0.08 0.02 -0.04 1.80 1.78 2oreE1 ARG 124 HG2 -0.15 -0.13 -0.29 -0.04 1.67 1.06 2oreE1 ARG 124 HG3 -0.08 0.04 -0.08 -0.04 1.67 1.51 2oreE1 ARG 124 HD2 -0.03 0.02 0.01 -0.04 3.22 3.18 2oreE1 ARG 124 HD3 -0.07 0.16 -0.08 -0.04 3.22 3.19 2oreE1 TYR 125 H 0.21 0.24 0.17 -0.55 8.29 8.36 2oreE1 TYR 125 HA 0.03 0.25 1.03 -0.75 4.56 5.12 2oreE1 TYR 125 HB2 0.08 0.01 -0.02 -0.04 3.06 3.10 2oreE1 TYR 125 HB3 0.11 -0.02 -0.26 -0.04 2.98 2.77 2oreE1 TYR 125 HD2 0.18 0.04 -0.28 -0.04 7.15 7.05 2oreE1 TYR 125 HE2 0.31 0.02 -0.12 -0.04 6.85 7.03 2oreE1 ASN 126 H 0.14 0.57 0.24 -0.55 8.53 8.94 2oreE1 ASN 126 HA 0.06 0.19 0.62 -0.75 4.76 4.87 2oreE1 ASN 126 HB2 0.05 -0.05 0.20 -0.04 2.88 3.04 2oreE1 ASN 126 HB3 0.04 0.11 0.09 -0.04 2.79 2.99 2oreE1 ASN 126 HD21 0.08 0.05 -0.03 -0.04 7.03 7.09 2oreE1 ASN 126 HD22 0.06 0.10 -0.02 -0.04 7.74 7.84 2oreE1 LEU 127 H 0.05 0.17 0.17 -0.55 8.37 8.22 2oreE1 LEU 127 HA 0.06 0.16 0.41 -0.75 4.35 4.22 2oreE1 LEU 127 HB2 0.04 -0.02 0.12 -0.04 1.64 1.73 2oreE1 LEU 127 HB3 0.04 0.06 0.08 -0.04 1.64 1.78 2oreE1 LEU 127 HG 0.04 -0.04 0.09 -0.04 1.64 1.69 2oreE1 LEU 127 HD13 0.03 0.01 0.04 -0.04 0.93 0.96 2oreE1 LEU 127 HD23 0.04 0.02 0.04 -0.04 0.89 0.95 2oreE1 ARG 128 H 0.07 -0.03 -0.31 -0.55 8.46 7.64 2oreE1 ARG 128 HA 0.05 0.20 0.63 -0.75 4.34 4.46 2oreE1 ARG 128 HB2 0.07 -0.08 -0.02 -0.04 1.90 1.84 2oreE1 ARG 128 HB3 0.05 0.08 0.08 -0.04 1.80 1.98 2oreE1 ARG 128 HG2 0.04 0.06 -0.05 -0.04 1.67 1.68 2oreE1 ARG 128 HG3 0.05 -0.10 -0.01 -0.04 1.67 1.56 2oreE1 ARG 128 HD2 0.04 -0.01 -0.01 -0.04 3.22 3.20 2oreE1 ARG 128 HD3 0.04 0.05 -0.00 -0.04 3.22 3.27 2oreE1 GLY 129 H 0.10 0.38 -0.42 -0.55 8.43 7.95 2oreE1 GLY 129 HA2 0.10 0.05 0.20 -0.51 4.01 3.86 2oreE1 GLY 129 HA3 0.07 0.16 0.58 -0.51 4.01 4.30 2oreE1 GLU 130 H 0.16 -0.10 -0.12 -0.55 8.60 7.99 2oreE1 GLU 130 HA 0.29 0.24 0.73 -0.75 4.29 4.80 2oreE1 GLU 130 HB2 0.13 -0.15 -0.02 -0.04 2.09 2.01 2oreE1 GLU 130 HB3 0.18 0.15 -0.05 -0.04 1.99 2.22 2oreE1 GLU 130 HG2 0.13 0.13 -0.07 -0.04 2.34 2.49 2oreE1 GLU 130 HG3 0.11 -0.00 -0.30 -0.04 2.34 2.11 2oreE1 PHE 131 H 0.50 0.21 0.16 -0.55 8.34 8.65 2oreE1 PHE 131 HA -0.20 0.14 0.64 -0.75 4.62 4.45 2oreE1 PHE 131 HB2 0.14 -0.00 0.11 -0.04 3.15 3.36 2oreE1 PHE 131 HB3 0.11 0.04 0.20 -0.04 3.06 3.36 2oreE1 PHE 131 HD2 -0.35 -0.02 -0.05 -0.04 7.28 6.81 2oreE1 PHE 131 HE2 -0.21 0.04 0.03 -0.04 7.38 7.20 2oreE1 PHE 131 HZ -0.19 0.19 -0.05 -0.04 7.32 7.23 2oreE1 ASN 132 H -0.40 0.40 0.32 -0.55 8.53 8.30 2oreE1 ASN 132 HA -0.06 0.28 0.99 -0.75 4.76 5.22 2oreE1 ASN 132 HB2 -0.03 -0.00 0.05 -0.04 2.88 2.86 2oreE1 ASN 132 HB3 -0.01 -0.06 -0.12 -0.04 2.79 2.57 2oreE1 ASN 132 HD21 -0.04 0.01 -0.15 -0.04 7.03 6.82 2oreE1 ASN 132 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.60 2oreE1 VAL 133 H -1.08 0.05 0.01 -0.55 8.24 6.68 2oreE1 VAL 133 HA -0.19 0.02 0.33 -0.75 4.13 3.54 2oreE1 VAL 133 HB -0.40 0.01 0.08 -0.04 2.12 1.77 2oreE1 VAL 133 HG13 0.04 0.04 -0.05 -0.04 0.97 0.96 2oreE1 VAL 133 HG23 -0.55 0.08 -0.10 -0.04 0.95 0.34 2oreE1 PRO 134 HA 0.20 0.09 0.49 -0.51 4.44 4.72 2oreE1 PRO 134 HB2 0.10 0.03 0.09 -0.04 2.28 2.46 2oreE1 PRO 134 HB3 0.12 0.04 0.14 -0.04 2.02 2.27 2oreE1 PRO 134 HG2 -0.19 -0.01 -0.04 -0.04 2.03 1.75 2oreE1 PRO 134 HG3 -0.26 0.03 0.04 -0.04 2.03 1.80 2oreE1 PRO 134 HD2 -0.09 0.02 0.19 -0.04 3.68 3.75 2oreE1 PRO 134 HD3 -0.08 0.19 0.17 -0.04 3.65 3.89 2oreE1 PHE 135 H 0.10 0.08 0.15 -0.55 8.34 8.12 2oreE1 PHE 135 HA -1.35 0.17 0.54 -0.75 4.62 3.22 2oreE1 PHE 135 HB2 -0.52 0.01 0.14 -0.04 3.15 2.73 2oreE1 PHE 135 HB3 -0.04 -0.02 0.18 -0.04 3.06 3.14 2oreE1 PHE 135 HD2 -0.42 0.12 0.07 -0.04 7.28 7.00 2oreE1 PHE 135 HE2 0.08 0.10 0.04 -0.04 7.38 7.55 2oreE1 PHE 135 HZ 0.06 0.18 -0.23 -0.04 7.32 7.30 2oreE1 GLY 136 H -0.41 0.63 0.29 -0.55 8.43 8.40 2oreE1 GLY 136 HA2 -0.00 -0.02 0.22 -0.51 4.01 3.69 2oreE1 GLY 136 HA3 0.05 0.17 -0.24 -0.51 4.01 3.48 2oreE1 ARG 137 H -2.20 0.02 -0.37 -0.55 8.46 5.35 2oreE1 ARG 137 HA -0.93 -0.00 0.25 -0.75 4.34 2.90 2oreE1 ARG 137 HB2 -0.28 0.13 -0.13 -0.04 1.90 1.57 2oreE1 ARG 137 HB3 -0.19 -0.01 0.15 -0.04 1.80 1.71 2oreE1 ARG 137 HG2 0.02 -0.08 0.00 -0.04 1.67 1.57 2oreE1 ARG 137 HG3 -0.29 0.10 -0.17 -0.04 1.67 1.27 2oreE1 ARG 137 HD2 0.08 -0.05 -0.00 -0.04 3.22 3.21 2oreE1 ARG 137 HD3 -0.04 0.03 -0.04 -0.04 3.22 3.14 2oreE1 TYR 138 H -0.20 0.03 -0.18 -0.55 8.29 7.40 2oreE1 TYR 138 HA -0.19 0.16 0.66 -0.75 4.56 4.44 2oreE1 TYR 138 HB2 -0.30 0.03 -0.04 -0.04 3.06 2.71 2oreE1 TYR 138 HB3 -0.18 -0.09 -0.10 -0.04 2.98 2.57 2oreE1 TYR 138 HD2 -0.23 -0.15 -0.23 -0.04 7.15 6.50 2oreE1 TYR 138 HE2 -0.18 -0.09 0.00 -0.04 6.85 6.55 2oreE1 LYS 139 H 0.00 0.08 0.07 -0.55 8.42 8.02 2oreE1 LYS 139 HA -0.00 0.09 0.42 -0.75 4.32 4.07 2oreE1 LYS 140 H 0.03 0.09 -0.04 -0.55 8.42 7.94 2oreE1 LYS 140 HA 0.00 0.29 0.86 -0.75 4.32 4.73 2oreE1 PRO 141 HA -0.11 -0.01 0.37 -0.51 4.44 4.18 2oreE1 PRO 141 HB2 -0.48 -0.01 -0.06 -0.04 2.28 1.69 2oreE1 PRO 141 HB3 -0.58 0.09 -0.13 -0.04 2.02 1.36 2oreE1 PRO 141 HG2 -2.20 0.02 -0.04 -0.04 2.03 -0.23 2oreE1 PRO 141 HG3 -0.69 0.04 -0.07 -0.04 2.03 1.28 2oreE1 PRO 141 HD2 -0.23 0.12 0.05 -0.04 3.68 3.57 2oreE1 PRO 141 HD3 -0.19 0.23 -0.40 -0.04 3.65 3.25 2oreE1 TYR 142 H 0.21 0.10 0.19 -0.55 8.29 8.23 2oreE1 TYR 142 HA 0.18 0.10 0.67 -0.75 4.56 4.76 2oreE1 TYR 142 HB2 0.07 0.03 0.08 -0.04 3.06 3.20 2oreE1 TYR 142 HB3 0.06 -0.01 0.15 -0.04 2.98 3.13 2oreE1 TYR 142 HD2 0.06 0.02 -0.06 -0.04 7.15 7.13 2oreE1 TYR 142 HE2 0.03 -0.02 -0.06 -0.04 6.85 6.76 2oreE1 PHE 143 H -0.03 0.16 0.16 -0.55 8.34 8.08 2oreE1 PHE 143 HA -0.67 0.22 0.64 -0.75 4.62 4.05 2oreE1 PHE 143 HB2 -0.19 0.11 0.09 -0.04 3.15 3.12 2oreE1 PHE 143 HB3 -0.26 -0.06 0.23 -0.04 3.06 2.93 2oreE1 PHE 143 HD2 -1.37 -0.01 -0.03 -0.04 7.28 5.83 2oreE1 PHE 143 HE2 -0.41 -0.03 -0.17 -0.04 7.38 6.73 2oreE1 PHE 143 HZ -0.36 0.08 0.02 -0.04 7.32 7.02 2oreE1 PRO 144 HA -0.38 0.04 0.39 -0.51 4.44 3.98 2oreE1 PRO 144 HB2 -0.01 -0.16 0.25 -0.04 2.28 2.32 2oreE1 PRO 144 HB3 0.02 0.16 0.15 -0.04 2.02 2.31 2oreE1 PRO 144 HG2 -0.54 -0.08 0.04 -0.04 2.03 1.40 2oreE1 PRO 144 HG3 -0.04 0.33 0.17 -0.04 2.03 2.46 2oreE1 PRO 144 HD2 -0.88 0.05 0.19 -0.04 3.68 3.00 2oreE1 PRO 144 HD3 -0.26 0.41 0.29 -0.04 3.65 4.05 2oreE1 GLU 145 H -0.44 0.69 0.01 -0.55 8.60 8.31 2oreE1 GLU 145 HA -0.43 0.06 0.34 -0.75 4.29 3.50 2oreE1 GLU 145 HB2 0.21 0.07 0.08 -0.04 2.09 2.41 2oreE1 GLU 145 HB3 0.08 -0.03 0.19 -0.04 1.99 2.19 2oreE1 GLU 145 HG2 0.20 -0.00 -0.10 -0.04 2.34 2.40 2oreE1 GLU 145 HG3 0.33 -0.05 -0.14 -0.04 2.34 2.44 2oreE1 ALA 146 H 0.08 0.16 0.02 -0.55 8.40 8.11 2oreE1 ALA 146 HA 0.17 0.06 0.36 -0.75 4.34 4.17 2oreE1 ALA 146 HB3 0.12 0.02 0.06 -0.04 1.41 1.56 2oreE1 GLU 147 H 0.10 0.03 -0.38 -0.55 8.60 7.80 2oreE1 GLU 147 HA 0.20 0.06 0.34 -0.75 4.29 4.13 2oreE1 GLU 147 HB2 0.10 0.05 0.06 -0.04 2.09 2.27 2oreE1 GLU 147 HB3 0.25 -0.03 -0.13 -0.04 1.99 2.03 2oreE1 GLU 147 HG2 0.18 0.12 -0.24 -0.04 2.34 2.36 2oreE1 GLU 147 HG3 0.16 0.16 -0.04 -0.04 2.34 2.57 2oreE1 LEU 148 H -0.15 0.74 0.01 -0.55 8.37 8.42 2oreE1 LEU 148 HA -0.39 -0.04 0.39 -0.75 4.35 3.56 2oreE1 LEU 148 HB2 -0.46 0.14 0.22 -0.04 1.64 1.50 2oreE1 LEU 148 HB3 -0.49 -0.05 -0.02 -0.04 1.64 1.05 2oreE1 LEU 148 HG -0.74 0.03 0.06 -0.04 1.64 0.94 2oreE1 LEU 148 HD13 -0.57 -0.02 -0.09 -0.04 0.93 0.21 2oreE1 LEU 148 HD23 -1.04 -0.02 -0.01 -0.04 0.89 -0.22 2oreE1 TYR 149 H -0.09 0.49 -0.07 -0.55 8.29 8.07 2oreE1 TYR 149 HA 0.04 -0.03 0.37 -0.75 4.56 4.19 2oreE1 TYR 149 HB2 0.03 0.16 0.15 -0.04 3.06 3.37 2oreE1 TYR 149 HB3 0.04 -0.02 0.00 -0.04 2.98 2.96 2oreE1 TYR 149 HD2 0.02 0.04 -0.05 -0.04 7.15 7.12 2oreE1 TYR 149 HE2 0.03 -0.05 -0.06 -0.04 6.85 6.74 2oreE1 HIS 150 H 0.26 0.53 -0.13 -0.55 8.41 8.53 2oreE1 HIS 150 HA 0.06 -0.02 0.40 -0.75 4.63 4.31 2oreE1 HIS 150 HB2 0.07 -0.02 0.12 -0.04 3.26 3.39 2oreE1 HIS 150 HB3 0.09 0.11 0.21 -0.04 3.20 3.57 2oreE1 HIS 150 HD2 0.01 -0.05 0.00 -0.04 6.97 6.89 2oreE1 HIS 150 HE1 -0.10 0.04 -0.00 -0.04 7.75 7.64 2oreE1 PHE 151 H 0.23 0.69 0.03 -0.55 8.34 8.74 2oreE1 PHE 151 HA -0.21 -0.01 0.33 -0.75 4.62 3.98 2oreE1 PHE 151 HB2 0.19 -0.03 0.10 -0.04 3.15 3.38 2oreE1 PHE 151 HB3 0.04 0.13 0.16 -0.04 3.06 3.35 2oreE1 PHE 151 HD2 0.02 0.03 -0.26 -0.04 7.28 7.03 2oreE1 PHE 151 HE2 -0.34 0.02 -0.10 -0.04 7.38 6.92 2oreE1 PHE 151 HZ -1.27 -0.04 -0.11 -0.04 7.32 5.87 2oreE1 ALA 152 H 0.19 0.68 -0.14 -0.55 8.40 8.58 2oreE1 ALA 152 HA 0.20 -0.01 0.36 -0.75 4.34 4.14 2oreE1 ALA 152 HB3 0.08 0.00 0.07 -0.04 1.41 1.53 2oreE1 GLU 153 H 0.11 0.66 -0.03 -0.55 8.60 8.80 2oreE1 GLU 153 HA 0.07 -0.02 0.48 -0.75 4.29 4.06 2oreE1 LYS 154 H -0.07 0.68 -0.01 -0.55 8.42 8.46 2oreE1 LYS 154 HA -0.05 0.05 0.48 -0.75 4.32 4.05 2oreE1 LYS 154 HB2 -0.35 -0.00 0.07 -0.04 1.87 1.55 2oreE1 LYS 154 HB3 -0.61 0.02 0.01 -0.04 1.79 1.17 2oreE1 LYS 154 HG2 -0.75 -0.04 -0.12 -0.04 1.46 0.51 2oreE1 LYS 154 HG3 -0.15 -0.02 0.08 -0.04 1.46 1.32 2oreE1 LYS 154 HD2 -0.16 -0.07 0.01 -0.04 1.69 1.44 2oreE1 LYS 154 HD3 -0.75 -0.05 -0.00 -0.04 1.68 0.83 2oreE1 LYS 154 HE2 -0.10 0.06 0.08 -0.04 2.99 3.00 2oreE1 LYS 154 HE3 -0.43 0.22 0.12 -0.04 2.99 2.85 2oreE1 ALA 155 H -0.05 0.53 -0.23 -0.55 8.40 8.11 2oreE1 ALA 155 HA 0.01 -0.07 0.30 -0.75 4.34 3.83 2oreE1 ALA 155 HB3 0.16 0.02 0.06 -0.04 1.41 1.61 2oreE1 GLN 156 H 0.01 0.36 -0.60 -0.55 8.47 7.69 2oreE1 GLN 156 HA -0.03 0.01 0.42 -0.75 4.36 4.00 2oreE1 GLN 156 HB2 0.00 0.16 0.12 -0.04 2.15 2.40 2oreE1 GLN 156 HB3 -0.01 -0.10 0.09 -0.04 2.02 1.96 2oreE1 GLN 156 HG2 0.03 0.26 0.17 -0.04 2.40 2.82 2oreE1 GLN 156 HG3 0.02 -0.11 0.10 -0.04 2.39 2.36 2oreE1 GLN 156 HE21 0.04 0.00 -0.01 -0.04 6.97 6.96 2oreE1 GLN 156 HE22 0.05 0.17 0.08 -0.04 7.69 7.95 2oreE1 ASN 157 H -0.03 0.45 -0.31 -0.55 8.53 8.10 2oreE1 ASN 157 HA -0.11 0.14 0.90 -0.75 4.76 4.93 2oreE1 ASN 157 HB2 0.12 0.06 0.12 -0.04 2.88 3.13 2oreE1 ASN 157 HB3 0.06 0.13 0.35 -0.04 2.79 3.29 2oreE1 ASN 157 HD21 0.01 -0.09 -0.03 -0.04 7.03 6.88 2oreE1 ASN 157 HD22 -0.01 0.01 0.04 -0.04 7.74 7.73 2oreE1 ALA 158 H -0.27 0.55 -0.33 -0.55 8.40 7.79 2oreE1 ALA 158 HA -0.25 0.11 0.93 -0.75 4.34 4.38 2oreE1 ALA 158 HB3 -0.77 -0.00 -0.08 -0.04 1.41 0.52 2oreE1 PHE 159 H -0.28 0.22 0.09 -0.55 8.34 7.82 2oreE1 PHE 159 HA -0.18 0.17 0.79 -0.75 4.62 4.65 2oreE1 PHE 159 HB2 0.07 0.03 0.14 -0.04 3.15 3.34 2oreE1 PHE 159 HB3 -0.09 -0.04 -0.05 -0.04 3.06 2.84 2oreE1 PHE 159 HD2 -0.03 -0.01 0.01 -0.04 7.28 7.20 2oreE1 PHE 159 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 2oreE1 PHE 159 HZ 0.01 -0.03 -0.02 -0.04 7.32 7.24 2oreE1 PHE 160 H 0.19 0.20 0.09 -0.55 8.34 8.27 2oreE1 PHE 160 HA 0.02 0.49 1.15 -0.75 4.62 5.54 2oreE1 PHE 160 HB2 -0.01 -0.04 0.08 -0.04 3.15 3.14 2oreE1 PHE 160 HB3 0.06 -0.01 -0.01 -0.04 3.06 3.06 2oreE1 PHE 160 HD2 0.04 -0.00 -0.09 -0.04 7.28 7.18 2oreE1 PHE 160 HE2 -0.24 0.07 -0.12 -0.04 7.38 7.05 2oreE1 PHE 160 HZ -0.34 0.05 -0.10 -0.04 7.32 6.90 2oreE1 TYR 161 H 0.25 0.60 0.33 -0.55 8.29 8.92 2oreE1 TYR 161 HA 0.05 0.19 0.95 -0.75 4.56 4.99 2oreE1 TYR 161 HB2 -0.02 -0.04 -0.06 -0.04 3.06 2.90 2oreE1 TYR 161 HB3 -0.02 -0.02 -0.12 -0.04 2.98 2.78 2oreE1 TYR 161 HD2 -0.02 0.02 -0.20 -0.04 7.15 6.91 2oreE1 TYR 161 HE2 -0.05 0.02 -0.11 -0.04 6.85 6.67 2oreE1 CYS 162 H 0.10 0.21 0.06 -0.55 8.50 8.32 2oreE1 CYS 162 HA 0.05 0.36 0.94 -0.75 4.58 5.18 2oreE1 CYS 162 HB2 0.01 -0.04 -0.01 -0.04 2.97 2.89 2oreE1 CYS 162 HB3 0.02 -0.01 0.20 -0.04 2.97 3.13 2oreE1 GLU 163 H 0.01 0.29 0.01 -0.55 8.60 8.37 2oreE1 GLU 163 HA -0.02 0.11 0.54 -0.75 4.29 4.17 2oreE1 GLU 163 HB2 -0.07 -0.07 0.01 -0.04 2.09 1.93 2oreE1 GLU 163 HB3 -0.01 0.15 -0.09 -0.04 1.99 1.99 2oreE1 GLU 163 HG2 0.06 -0.13 -0.52 -0.04 2.34 1.71 2oreE1 GLU 163 HG3 -0.06 -0.00 -0.25 -0.04 2.34 1.98 2oreE1 SER 164 H -0.08 0.15 0.13 -0.55 8.46 8.10 2oreE1 SER 164 HA -0.06 0.12 0.49 -0.75 4.49 4.28 2oreE1 SER 164 HB2 -0.09 0.11 0.14 -0.04 3.95 4.08 2oreE1 SER 164 HB3 -0.17 0.04 0.15 -0.04 3.93 3.91 2oreE1 TYR 165 H -0.05 0.17 0.17 -0.55 8.29 8.03 2oreE1 TYR 165 HA -0.38 0.11 0.35 -0.75 4.56 3.88 2oreE1 TYR 165 HB2 -0.29 0.06 0.03 -0.04 3.06 2.82 2oreE1 TYR 165 HB3 -0.68 0.04 0.09 -0.04 2.98 2.39 2oreE1 TYR 165 HD2 0.10 0.03 -0.15 -0.04 7.15 7.09 2oreE1 TYR 165 HE2 -0.11 0.03 -0.09 -0.04 6.85 6.64 2oreE1 ALA 166 H -0.95 -0.02 -0.43 -0.55 8.40 6.45 2oreE1 ALA 166 HA -0.25 0.14 0.34 -0.75 4.34 3.82 2oreE1 ALA 166 HB3 -0.41 0.01 -0.00 -0.04 1.41 0.96 2oreE1 ASP 167 H -0.22 0.14 -0.20 -0.55 8.40 7.58 2oreE1 ASP 167 HA -0.12 0.16 0.43 -0.75 4.63 4.34 2oreE1 ASP 167 HB2 -0.12 -0.00 0.00 -0.04 2.71 2.55 2oreE1 ASP 167 HB3 -0.11 0.07 -0.09 -0.04 2.70 2.52 2oreE1 SER 168 H -0.15 0.33 -0.21 -0.55 8.46 7.88 2oreE1 SER 168 HA -0.19 0.11 0.31 -0.75 4.49 3.97 2oreE1 SER 168 HB2 -0.12 0.02 -0.17 -0.04 3.95 3.64 2oreE1 SER 168 HB3 -0.12 -0.02 -0.09 -0.04 3.93 3.67 2oreE1 MET 169 H -0.11 0.41 -0.24 -0.55 8.47 7.99 2oreE1 MET 169 HA -0.07 0.01 0.31 -0.75 4.52 4.02 2oreE1 MET 169 HB2 -0.06 0.11 0.02 -0.04 2.15 2.19 2oreE1 MET 169 HB3 -0.05 0.02 -0.01 -0.04 2.03 1.96 2oreE1 MET 169 HG2 -0.04 -0.04 -0.04 -0.04 2.63 2.48 2oreE1 MET 169 HG3 -0.05 0.07 0.09 -0.04 2.56 2.63 2oreE1 MET 169 HE3 -0.05 0.03 -0.11 -0.04 2.10 1.93 2oreE1 ALA 170 H -0.10 0.13 -0.90 -0.55 8.40 6.98 2oreE1 ALA 170 HA -0.06 0.09 0.40 -0.75 4.34 4.01 2oreE1 ALA 170 HB3 -0.08 0.06 0.10 -0.04 1.41 1.45 2oreE1 ARG 171 H -0.11 0.42 -0.65 -0.55 8.46 7.57 2oreE1 ARG 171 HA -0.11 0.11 0.70 -0.75 4.34 4.29 2oreE1 ARG 171 HB2 -0.15 0.15 0.04 -0.04 1.90 1.90 2oreE1 ARG 171 HB3 -0.16 -0.09 -0.02 -0.04 1.80 1.48 2oreE1 ARG 171 HG2 -0.25 -0.04 -0.08 -0.04 1.67 1.27 2oreE1 ARG 171 HG3 -0.21 0.13 -0.08 -0.04 1.67 1.47 2oreE1 ARG 171 HD2 -0.33 -0.04 -0.04 -0.04 3.22 2.76 2oreE1 ARG 171 HD3 -0.53 -0.02 -0.09 -0.04 3.22 2.54 2oreE1 ALA 172 H -0.07 0.20 -0.17 -0.55 8.40 7.82 2oreE1 ALA 172 HA -0.04 -0.10 0.31 -0.75 4.34 3.75 2oreE1 ALA 172 HB3 -0.04 0.03 0.03 -0.04 1.41 1.39 2oreE1 ASP 173 H -0.02 0.00 0.13 -0.55 8.40 7.97 2oreE1 ASP 173 HA -0.01 0.29 0.77 -0.75 4.63 4.92 2oreE1 ASP 173 HB2 -0.00 -0.15 0.21 -0.04 2.71 2.73 2oreE1 ASP 173 HB3 -0.02 0.19 -0.08 -0.04 2.70 2.75 2oreE1 ASP 174 H 0.01 0.12 0.16 -0.55 8.40 8.15 2oreE1 ASP 174 HA 0.04 0.27 0.42 -0.75 4.63 4.60 2oreE1 ASP 174 HB2 0.02 -0.10 0.13 -0.04 2.71 2.72 2oreE1 ASP 174 HB3 0.03 0.06 0.10 -0.04 2.70 2.84 2oreE1 ALA 175 H 0.01 -0.01 -0.18 -0.55 8.40 7.68 2oreE1 ALA 175 HA 0.03 0.30 0.89 -0.75 4.34 4.80 2oreE1 ALA 175 HB3 0.02 -0.04 0.14 -0.04 1.41 1.49 2oreE1 SER 176 H 0.02 0.44 -0.33 -0.55 8.46 8.04 2oreE1 SER 176 HA 0.01 0.24 0.82 -0.75 4.49 4.79 2oreE1 SER 176 HB2 -0.00 0.25 0.11 -0.04 3.95 4.27 2oreE1 SER 176 HB3 -0.02 -0.03 -0.03 -0.04 3.93 3.81 2oreE1 VAL 177 H -0.02 0.37 0.24 -0.55 8.24 8.28 2oreE1 VAL 177 HA 0.05 0.26 0.62 -0.75 4.13 4.31 2oreE1 VAL 177 HB 0.18 -0.05 -0.03 -0.04 2.12 2.17 2oreE1 VAL 177 HG13 0.12 0.01 -0.24 -0.04 0.97 0.82 2oreE1 VAL 177 HG23 0.11 0.00 -0.49 -0.04 0.95 0.53 2oreE1 VAL 178 H 0.03 0.58 0.16 -0.55 8.24 8.45 2oreE1 VAL 178 HA -0.00 0.12 0.69 -0.75 4.13 4.19 2oreE1 VAL 178 HB -0.01 0.05 0.16 -0.04 2.12 2.28 2oreE1 VAL 178 HG13 -0.02 -0.04 -0.20 -0.04 0.97 0.67 2oreE1 VAL 178 HG23 -0.03 0.00 -0.05 -0.04 0.95 0.83 2oreE1 TYR 179 H 0.09 0.61 0.35 -0.55 8.29 8.79 2oreE1 TYR 179 HA 0.03 0.27 1.08 -0.75 4.56 5.18 2oreE1 TYR 179 HB2 0.03 0.08 -0.06 -0.04 3.06 3.07 2oreE1 TYR 179 HB3 0.00 -0.01 0.10 -0.04 2.98 3.03 2oreE1 TYR 179 HD2 0.05 0.02 -0.09 -0.04 7.15 7.09 2oreE1 TYR 179 HE2 0.06 -0.06 -0.16 -0.04 6.85 6.66 2oreE1 CYS 180 H -0.26 0.80 0.38 -0.55 8.50 8.87 2oreE1 CYS 180 HA -0.08 0.03 1.05 -0.75 4.58 4.82 2oreE1 CYS 180 HB2 -0.14 0.03 0.14 -0.04 2.97 2.95 2oreE1 CYS 180 HB3 0.04 -0.06 0.03 -0.04 2.97 2.93 2oreE1 ASP 181 H -0.10 0.08 0.05 -0.55 8.40 7.88 2oreE1 ASP 181 HA -0.28 0.24 0.90 -0.75 4.63 4.73 2oreE1 ASP 181 HB2 -0.19 -0.00 -0.07 -0.04 2.71 2.41 2oreE1 ASP 181 HB3 -0.04 0.05 0.19 -0.04 2.70 2.85 2oreE1 PRO 182 HA -1.78 0.01 0.49 -0.51 4.44 2.65 2oreE1 PRO 182 HB2 -0.56 0.08 0.03 -0.04 2.28 1.79 2oreE1 PRO 182 HB3 -1.18 -0.08 0.06 -0.04 2.02 0.78 2oreE1 PRO 182 HG2 -0.19 0.08 -0.06 -0.04 2.03 1.82 2oreE1 PRO 182 HG3 -0.16 0.01 -0.01 -0.04 2.03 1.82 2oreE1 PRO 182 HD2 -0.28 0.41 0.08 -0.04 3.68 3.85 2oreE1 PRO 182 HD3 -0.44 -0.04 -0.20 -0.04 3.65 2.93 2oreE1 PRO 183 HA -0.38 0.04 0.50 -0.51 4.44 4.09 2oreE1 PRO 183 HB2 -0.10 0.01 0.08 -0.04 2.28 2.22 2oreE1 PRO 183 HB3 -0.13 0.03 0.12 -0.04 2.02 2.00 2oreE1 PRO 183 HG2 -0.39 -0.02 0.10 -0.04 2.03 1.67 2oreE1 PRO 183 HG3 -0.26 0.07 0.11 -0.04 2.03 1.91 2oreE1 PRO 183 HD2 -1.70 0.06 0.19 -0.04 3.68 2.18 2oreE1 PRO 183 HD3 -0.92 0.08 0.23 -0.04 3.65 2.99 2oreE1 TYR 184 H -0.50 0.07 0.17 -0.55 8.29 7.48 2oreE1 TYR 184 HA -0.19 -0.03 0.40 -0.75 4.56 3.98 2oreE1 TYR 184 HB2 -0.08 -0.05 0.08 -0.04 3.06 2.98 2oreE1 TYR 184 HB3 -0.53 0.07 -0.02 -0.04 2.98 2.46 2oreE1 TYR 184 HD2 -0.21 -0.06 0.05 -0.04 7.15 6.89 2oreE1 TYR 184 HE2 0.01 -0.00 -0.06 -0.04 6.85 6.76 2oreE1 ALA 185 H 0.22 -0.02 0.19 -0.55 8.40 8.25 2oreE1 ALA 185 HA 0.31 0.13 0.50 -0.75 4.34 4.52 2oreE1 ALA 185 HB3 0.48 -0.01 0.08 -0.04 1.41 1.91 2oreE1 PRO 186 HA 0.14 -0.03 0.30 -0.51 4.44 4.35 2oreE1 PRO 186 HB2 0.07 -0.01 0.09 -0.04 2.28 2.38 2oreE1 PRO 186 HB3 0.08 0.03 0.11 -0.04 2.02 2.20 2oreE1 PRO 186 HG2 0.13 -0.00 0.10 -0.04 2.03 2.22 2oreE1 PRO 186 HG3 0.13 0.08 0.11 -0.04 2.03 2.31 2oreE1 PRO 186 HD2 0.23 0.03 0.14 -0.04 3.68 4.03 2oreE1 PRO 186 HD3 0.26 0.17 0.20 -0.04 3.65 4.24 2oreE1 LEU 187 H 0.10 0.07 0.07 -0.55 8.37 8.06 2oreE1 LEU 187 HA 0.01 0.21 0.72 -0.75 4.35 4.53 2oreE1 SER 200 HA 0.12 -0.01 0.14 -0.75 4.49 3.99 2oreE1 PHE 201 H 0.23 0.18 0.05 -0.55 8.34 8.25 2oreE1 PHE 201 HA 0.06 0.08 0.80 -0.75 4.62 4.81 2oreE1 PHE 201 HB2 0.04 -0.01 0.10 -0.04 3.15 3.24 2oreE1 PHE 201 HB3 0.01 0.05 0.17 -0.04 3.06 3.25 2oreE1 PHE 201 HD2 0.02 0.06 0.01 -0.04 7.28 7.34 2oreE1 PHE 201 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 2oreE1 PHE 201 HZ -0.40 0.01 -0.10 -0.04 7.32 6.80 2oreE1 THR 202 H -0.08 0.22 0.06 -0.55 8.28 7.94 2oreE1 THR 202 HA -0.03 0.13 0.33 -0.75 4.39 4.06 2oreE1 THR 202 HB -0.05 -0.05 0.14 -0.04 4.32 4.32 2oreE1 THR 202 HG23 -0.01 0.08 0.07 -0.04 1.22 1.31 2oreE1 LEU 203 H -0.01 0.22 0.21 -0.55 8.37 8.24 2oreE1 LEU 203 HA -0.08 0.15 0.46 -0.75 4.35 4.12 2oreE1 LEU 203 HB2 0.09 0.01 0.04 -0.04 1.64 1.74 2oreE1 LEU 203 HB3 0.34 0.04 0.09 -0.04 1.64 2.07 2oreE1 LEU 203 HG 0.08 -0.01 0.13 -0.04 1.64 1.80 2oreE1 LEU 203 HD13 0.16 0.02 0.04 -0.04 0.93 1.11 2oreE1 LEU 203 HD23 0.18 0.02 0.05 -0.04 0.89 1.11 2oreE1 GLU 204 H -0.09 0.07 -0.23 -0.55 8.60 7.80 2oreE1 GLU 204 HA -0.09 0.13 0.40 -0.75 4.29 3.98 2oreE1 GLU 204 HB2 -0.08 -0.03 0.03 -0.04 2.09 1.97 2oreE1 GLU 204 HB3 -0.07 0.07 0.01 -0.04 1.99 1.96 2oreE1 GLU 204 HG2 -0.03 0.07 0.02 -0.04 2.34 2.37 2oreE1 GLU 204 HG3 -0.02 0.06 0.02 -0.04 2.34 2.36 2oreE1 GLN 205 H -0.30 0.19 -0.41 -0.55 8.47 7.40 2oreE1 GLN 205 HA -0.06 0.05 0.45 -0.75 4.36 4.05 2oreE1 GLN 205 HB2 -1.11 0.28 0.05 -0.04 2.15 1.32 2oreE1 GLN 205 HB3 -0.74 -0.02 -0.01 -0.04 2.02 1.21 2oreE1 GLN 205 HG2 0.08 0.01 0.02 -0.04 2.40 2.47 2oreE1 GLN 205 HG3 -0.15 -0.10 0.03 -0.04 2.39 2.14 2oreE1 GLN 205 HE21 0.23 0.06 0.07 -0.04 6.97 7.29 2oreE1 GLN 205 HE22 0.23 -0.03 0.04 -0.04 7.69 7.89 2oreE1 GLN 206 H -0.63 0.35 -0.14 -0.55 8.47 7.51 2oreE1 GLN 206 HA -0.44 0.05 0.38 -0.75 4.36 3.60 2oreE1 GLN 206 HB2 -0.93 0.07 0.21 -0.04 2.15 1.47 2oreE1 GLN 206 HB3 -2.19 -0.02 -0.01 -0.04 2.02 -0.24 2oreE1 GLN 206 HG2 -0.29 0.04 -0.06 -0.04 2.40 2.05 2oreE1 GLN 206 HG3 -0.00 -0.05 -0.02 -0.04 2.39 2.28 2oreE1 GLN 206 HE21 0.21 0.23 -0.13 -0.04 6.97 7.24 2oreE1 GLN 206 HE22 0.28 -0.01 -0.17 -0.04 7.69 7.74 2oreE1 ALA 207 H -0.65 0.41 -0.36 -0.55 8.40 7.25 2oreE1 ALA 207 HA -0.85 0.09 0.55 -0.75 4.34 3.37 2oreE1 ALA 207 HB3 -0.25 0.02 0.06 -0.04 1.41 1.20 2oreE1 HIS 208 H -0.14 0.39 -0.10 -0.55 8.41 8.02 2oreE1 HIS 208 HA -0.04 0.04 0.43 -0.75 4.63 4.31 2oreE1 HIS 208 HB2 -0.04 0.12 0.15 -0.04 3.26 3.45 2oreE1 HIS 208 HB3 0.03 0.02 0.14 -0.04 3.20 3.35 2oreE1 HIS 208 HD2 0.03 -0.02 0.10 -0.04 6.97 7.03 2oreE1 HIS 208 HE1 -0.02 -0.02 -0.03 -0.04 7.75 7.64 2oreE1 LEU 209 H -0.21 0.55 -0.31 -0.55 8.37 7.85 2oreE1 LEU 209 HA -0.13 -0.01 0.34 -0.75 4.35 3.80 2oreE1 LEU 209 HB2 -0.34 -0.02 0.06 -0.04 1.64 1.30 2oreE1 LEU 209 HB3 -0.12 0.20 0.06 -0.04 1.64 1.73 2oreE1 LEU 209 HG -0.03 0.03 -0.27 -0.04 1.64 1.34 2oreE1 LEU 209 HD13 0.02 -0.03 -0.02 -0.04 0.93 0.86 2oreE1 LEU 209 HD23 -0.04 -0.01 -0.05 -0.04 0.89 0.75 2oreE1 ALA 210 H -0.06 0.26 -0.32 -0.55 8.40 7.74 2oreE1 ALA 210 HA 0.15 0.03 0.32 -0.75 4.34 4.09 2oreE1 ALA 210 HB3 0.23 0.08 0.02 -0.04 1.41 1.70 2oreE1 GLU 211 H 0.05 0.43 -0.22 -0.55 8.60 8.31 2oreE1 GLU 211 HA 0.09 0.05 0.43 -0.75 4.29 4.11 2oreE1 GLU 211 HB2 0.09 -0.00 0.09 -0.04 2.09 2.22 2oreE1 GLU 211 HB3 0.17 0.08 0.17 -0.04 1.99 2.37 2oreE1 GLU 211 HG2 0.10 0.01 -0.25 -0.04 2.34 2.16 2oreE1 GLU 211 HG3 0.07 -0.01 0.01 -0.04 2.34 2.37 2oreE1 ILE 212 H 0.00 0.57 -0.11 -0.55 8.25 8.16 2oreE1 ILE 212 HA -0.01 0.01 0.38 -0.75 4.18 3.81 2oreE1 ILE 212 HB -0.06 0.08 0.12 -0.04 1.89 1.99 2oreE1 ILE 212 HG12 -0.06 -0.02 0.00 -0.04 1.49 1.37 2oreE1 ILE 212 HG13 -0.14 0.16 0.07 -0.04 1.21 1.26 2oreE1 ILE 212 HG23 -0.05 -0.00 -0.14 -0.04 0.93 0.69 2oreE1 ILE 212 HD13 -0.31 -0.03 -0.09 -0.04 0.88 0.41 2oreE1 ALA 213 H -0.11 0.61 -0.17 -0.55 8.40 8.18 2oreE1 ALA 213 HA -0.22 0.01 0.31 -0.75 4.34 3.68 2oreE1 ALA 213 HB3 -0.62 0.04 0.04 -0.04 1.41 0.83 2oreE1 GLU 214 H -0.09 0.55 -0.18 -0.55 8.60 8.32 2oreE1 GLU 214 HA 0.16 0.01 0.35 -0.75 4.29 4.06 2oreE1 GLU 214 HB2 0.08 0.11 0.12 -0.04 2.09 2.36 2oreE1 GLU 214 HB3 0.14 -0.06 0.05 -0.04 1.99 2.08 2oreE1 GLU 214 HG2 0.53 -0.07 0.02 -0.04 2.34 2.77 2oreE1 GLU 214 HG3 0.18 0.59 0.19 -0.04 2.34 3.25 2oreE1 GLY 215 H -0.01 0.48 -0.23 -0.55 8.43 8.13 2oreE1 GLY 215 HA2 0.00 -0.04 0.39 -0.51 4.01 3.86 2oreE1 GLY 215 HA3 -0.00 -0.01 0.32 -0.51 4.01 3.80 2oreE1 LEU 216 H -0.06 0.54 -0.17 -0.55 8.37 8.14 2oreE1 LEU 216 HA -0.04 0.00 0.43 -0.75 4.35 4.00 2oreE1 LEU 216 HB2 -0.08 0.11 0.17 -0.04 1.64 1.79 2oreE1 LEU 216 HB3 -0.04 0.08 -0.06 -0.04 1.64 1.58 2oreE1 LEU 216 HG -0.05 -0.02 -0.06 -0.04 1.64 1.47 2oreE1 LEU 216 HD13 -0.06 -0.03 -0.07 -0.04 0.93 0.73 2oreE1 LEU 216 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 2oreE1 VAL 217 H -0.02 0.53 -0.00 -0.55 8.24 8.21 2oreE1 VAL 217 HA 0.04 0.11 0.29 -0.75 4.13 3.82 2oreE1 VAL 217 HB 0.15 0.02 0.05 -0.04 2.12 2.30 2oreE1 VAL 217 HG13 0.16 0.05 -0.04 -0.04 0.97 1.10 2oreE1 VAL 217 HG23 0.14 -0.01 -0.39 -0.04 0.95 0.64 2oreE1 GLU 218 H -0.01 0.43 -0.36 -0.55 8.60 8.12 2oreE1 GLU 218 HA -0.05 0.01 0.41 -0.75 4.29 3.90 2oreE1 ARG 219 H -0.09 0.38 -0.46 -0.55 8.46 7.73 2oreE1 ARG 219 HA -0.26 0.03 0.54 -0.75 4.34 3.89 2oreE1 ARG 219 HB2 -0.05 0.22 0.12 -0.04 1.90 2.14 2oreE1 ARG 219 HB3 -0.04 -0.07 0.08 -0.04 1.80 1.72 2oreE1 ARG 219 HG2 -0.06 -0.06 0.00 -0.04 1.67 1.50 2oreE1 ARG 219 HG3 -0.05 0.09 0.02 -0.04 1.67 1.69 2oreE1 ARG 219 HD2 -0.02 -0.05 -0.00 -0.04 3.22 3.11 2oreE1 ARG 219 HD3 -0.03 -0.08 -0.02 -0.04 3.22 3.06 2oreE1 HIS 220 H -0.17 0.49 -0.59 -0.55 8.41 7.59 2oreE1 HIS 220 HA 0.03 0.01 0.29 -0.75 4.63 4.21 2oreE1 HIS 220 HB2 0.02 0.19 0.38 -0.04 3.26 3.81 2oreE1 HIS 220 HB3 0.02 -0.09 0.24 -0.04 3.20 3.33 2oreE1 HIS 220 HD2 0.01 -0.03 -0.07 -0.04 6.97 6.83 2oreE1 HIS 220 HE1 0.02 -0.06 0.03 -0.04 7.75 7.70 2oreE1 ILE 221 H 0.03 0.26 -0.11 -0.55 8.25 7.89 2oreE1 ILE 221 HA 0.05 0.29 0.86 -0.75 4.18 4.64 2oreE1 ILE 221 HB 0.00 -0.02 -0.07 -0.04 1.89 1.76 2oreE1 ILE 221 HG12 0.03 0.20 -0.22 -0.04 1.49 1.46 2oreE1 ILE 221 HG13 0.02 0.02 -0.51 -0.04 1.21 0.69 2oreE1 ILE 221 HG23 0.01 0.02 -0.20 -0.04 0.93 0.71 2oreE1 ILE 221 HD13 -0.01 -0.10 -0.28 -0.04 0.88 0.45 2oreE1 PRO 222 HA 0.10 0.28 0.60 -0.51 4.44 4.91 2oreE1 PRO 222 HB2 0.10 0.01 0.00 -0.04 2.28 2.35 2oreE1 PRO 222 HB3 0.09 -0.04 0.15 -0.04 2.02 2.18 2oreE1 PRO 222 HG2 0.07 -0.10 0.17 -0.04 2.03 2.13 2oreE1 PRO 222 HG3 0.07 0.07 0.06 -0.04 2.03 2.19 2oreE1 PRO 222 HD2 0.06 0.30 0.31 -0.04 3.68 4.31 2oreE1 PRO 222 HD3 0.07 0.13 0.09 -0.04 3.65 3.91 2oreE1 VAL 223 H 0.13 0.40 0.38 -0.55 8.24 8.60 2oreE1 VAL 223 HA 0.05 0.31 0.99 -0.75 4.13 4.73 2oreE1 VAL 223 HB -0.14 -0.08 0.08 -0.04 2.12 1.95 2oreE1 VAL 223 HG13 -0.10 -0.04 -0.09 -0.04 0.97 0.70 2oreE1 VAL 223 HG23 -0.07 0.05 -0.14 -0.04 0.95 0.75 2oreE1 LEU 224 H 0.09 0.59 0.38 -0.55 8.37 8.88 2oreE1 LEU 224 HA 0.15 0.34 1.09 -0.75 4.35 5.17 2oreE1 LEU 224 HB2 0.17 0.09 -0.11 -0.04 1.64 1.75 2oreE1 LEU 224 HB3 0.29 -0.07 0.12 -0.04 1.64 1.94 2oreE1 LEU 224 HG 0.23 -0.05 -0.29 -0.04 1.64 1.49 2oreE1 LEU 224 HD13 0.12 0.05 -0.21 -0.04 0.93 0.85 2oreE1 LEU 224 HD23 0.18 -0.01 -0.23 -0.04 0.89 0.79 2oreE1 ILE 225 H 0.02 0.62 0.35 -0.55 8.25 8.69 2oreE1 ILE 225 HA -0.16 0.28 1.28 -0.75 4.18 4.83 2oreE1 ILE 225 HB -0.50 -0.03 0.07 -0.04 1.89 1.40 2oreE1 ILE 225 HG12 -0.16 -0.03 -0.11 -0.04 1.49 1.16 2oreE1 ILE 225 HG13 -0.13 0.02 -0.26 -0.04 1.21 0.80 2oreE1 ILE 225 HG23 -0.27 -0.01 -0.12 -0.04 0.93 0.50 2oreE1 ILE 225 HD13 -0.21 -0.01 -0.14 -0.04 0.88 0.49 2oreE1 SER 226 H -0.14 0.58 0.40 -0.55 8.46 8.76 2oreE1 SER 226 HA 0.09 0.32 1.07 -0.75 4.49 5.22 2oreE1 SER 226 HB2 0.26 -0.00 -0.02 -0.04 3.95 4.14 2oreE1 SER 226 HB3 0.05 -0.00 0.21 -0.04 3.93 4.16 2oreE1 ASN 227 H 0.16 0.64 0.38 -0.55 8.53 9.16 2oreE1 ASN 227 HA 0.20 0.06 0.51 -0.75 4.76 4.77 2oreE1 ASN 227 HB2 0.33 0.04 -0.44 -0.04 2.88 2.77 2oreE1 ASN 227 HB3 0.40 0.08 -0.05 -0.04 2.79 3.18 2oreE1 ASN 227 HD21 0.30 -0.00 -0.02 -0.04 7.03 7.27 2oreE1 ASN 227 HD22 0.50 0.03 -0.06 -0.04 7.74 8.17 2oreE1 HIS 228 H 0.13 0.01 0.19 -0.55 8.41 8.18 2oreE1 HIS 228 HA 0.00 0.15 0.52 -0.75 4.63 4.54 2oreE1 HIS 228 HB2 0.06 -0.03 0.03 -0.04 3.26 3.29 2oreE1 HIS 228 HB3 -0.02 0.05 -0.04 -0.04 3.20 3.16 2oreE1 HIS 228 HD2 0.01 0.20 -0.10 -0.04 6.97 7.03 2oreE1 HIS 228 HE1 -1.05 0.02 -0.03 -0.04 7.75 6.65 2oreE1 ASP 229 H 0.07 0.75 0.23 -0.55 8.40 8.90 2oreE1 ASP 229 HA 0.08 0.12 0.70 -0.75 4.63 4.77 2oreE1 ASP 229 HB2 0.06 0.04 -0.39 -0.04 2.71 2.38 2oreE1 ASP 229 HB3 0.02 -0.05 0.09 -0.04 2.70 2.72 2oreE1 THR 230 H 0.01 0.24 0.04 -0.55 8.28 8.02 2oreE1 THR 230 HA -0.04 0.26 0.80 -0.75 4.39 4.65 2oreE1 THR 230 HB -0.06 -0.01 0.13 -0.04 4.32 4.34 2oreE1 THR 230 HG23 0.03 0.09 -0.31 -0.04 1.22 0.99 2oreE1 MET 231 H -0.10 0.23 0.12 -0.55 8.47 8.18 2oreE1 MET 231 HA -0.12 0.12 0.33 -0.75 4.52 4.09 2oreE1 MET 231 HB2 -0.09 0.04 0.15 -0.04 2.15 2.21 2oreE1 MET 231 HB3 -0.15 -0.02 0.06 -0.04 2.03 1.89 2oreE1 MET 231 HG2 -0.13 0.01 -0.05 -0.04 2.63 2.42 2oreE1 MET 231 HG3 -0.09 0.03 0.04 -0.04 2.56 2.51 2oreE1 MET 231 HE3 -0.08 -0.00 -0.04 -0.04 2.10 1.94 2oreE1 LEU 232 H -0.30 0.09 -0.25 -0.55 8.37 7.36 2oreE1 LEU 232 HA -0.76 0.09 0.38 -0.75 4.35 3.32 2oreE1 LEU 232 HB2 -0.69 -0.03 0.04 -0.04 1.64 0.92 2oreE1 LEU 232 HB3 -1.88 0.03 -0.04 -0.04 1.64 -0.29 2oreE1 LEU 232 HG -0.28 -0.06 0.03 -0.04 1.64 1.29 2oreE1 LEU 232 HD13 -0.08 0.04 0.00 -0.04 0.93 0.85 2oreE1 LEU 232 HD23 -0.26 0.01 -0.01 -0.04 0.89 0.60 2oreE1 THR 233 H -0.41 0.08 -0.12 -0.55 8.28 7.28 2oreE1 THR 233 HA -0.24 0.02 0.34 -0.75 4.39 3.75 2oreE1 THR 233 HB 0.23 0.07 -0.04 -0.04 4.32 4.55 2oreE1 THR 233 HG23 0.24 0.02 0.03 -0.04 1.22 1.47 2oreE1 ARG 234 H -0.18 0.41 -0.39 -0.55 8.46 7.76 2oreE1 ARG 234 HA 0.01 0.09 0.26 -0.75 4.34 3.95 2oreE1 ARG 234 HB2 -0.10 0.09 -0.00 -0.04 1.90 1.84 2oreE1 ARG 234 HB3 -0.04 0.01 -0.08 -0.04 1.80 1.64 2oreE1 ARG 234 HG2 0.00 -0.02 -0.11 -0.04 1.67 1.49 2oreE1 ARG 234 HG3 -0.05 0.15 -0.16 -0.04 1.67 1.57 2oreE1 ARG 234 HD2 -0.04 -0.04 -0.14 -0.04 3.22 2.96 2oreE1 ARG 234 HD3 -0.02 0.04 -0.09 -0.04 3.22 3.10 2oreE1 GLU 235 H -0.30 0.31 -0.23 -0.55 8.60 7.82 2oreE1 GLU 235 HA -0.08 0.04 0.42 -0.75 4.29 3.92 2oreE1 GLU 235 HB2 -0.22 0.01 0.13 -0.04 2.09 1.97 2oreE1 GLU 235 HB3 -0.49 0.07 0.25 -0.04 1.99 1.77 2oreE1 GLU 235 HG2 -0.11 -0.08 -0.02 -0.04 2.34 2.09 2oreE1 GLU 235 HG3 -0.02 0.01 -0.23 -0.04 2.34 2.06 2oreE1 TRP 236 H -0.43 0.56 0.02 -0.55 7.97 7.57 2oreE1 TRP 236 HA -0.07 -0.02 0.34 -0.75 4.62 4.12 2oreE1 TRP 236 HB2 -0.81 0.05 0.10 -0.04 3.23 2.52 2oreE1 TRP 236 HB3 -0.30 -0.03 -0.01 -0.04 3.23 2.85 2oreE1 TRP 236 HD1 -0.07 0.01 -0.02 -0.04 7.22 7.11 2oreE1 TRP 236 HE1 -0.05 -0.04 -0.04 -0.04 10.20 10.03 2oreE1 TRP 236 HE3 -0.48 0.07 -0.10 -0.04 7.59 7.04 2oreE1 TRP 236 HZ2 -0.04 -0.05 0.00 -0.04 7.44 7.31 2oreE1 TRP 236 HZ3 -0.02 -0.01 -0.04 -0.04 7.13 7.03 2oreE1 TRP 236 HH2 -0.01 -0.01 0.01 -0.04 7.19 7.14 2oreE1 TYR 237 H -0.10 0.63 -0.18 -0.55 8.29 8.09 2oreE1 TYR 237 HA 0.25 0.04 0.52 -0.75 4.56 4.62 2oreE1 TYR 237 HB2 0.12 0.09 0.06 -0.04 3.06 3.29 2oreE1 TYR 237 HB3 0.14 -0.05 0.07 -0.04 2.98 3.10 2oreE1 TYR 237 HD2 0.24 0.02 -0.18 -0.04 7.15 7.19 2oreE1 TYR 237 HE2 0.16 -0.04 -0.11 -0.04 6.85 6.81 2oreE1 GLN 238 H 0.14 0.41 -0.57 -0.55 8.47 7.91 2oreE1 GLN 238 HA 0.03 0.14 0.53 -0.75 4.36 4.31 2oreE1 GLN 238 HB2 0.02 -0.12 0.09 -0.04 2.15 2.10 2oreE1 GLN 238 HB3 0.03 0.16 0.17 -0.04 2.02 2.33 2oreE1 GLN 238 HG2 0.09 0.25 0.12 -0.04 2.40 2.82 2oreE1 GLN 238 HG3 0.07 -0.08 -0.07 -0.04 2.39 2.27 2oreE1 GLN 238 HE21 0.02 -0.08 -0.01 -0.04 6.97 6.86 2oreE1 GLN 238 HE22 0.03 -0.00 -0.06 -0.04 7.69 7.61 2oreE1 ARG 239 H 0.06 0.12 -0.13 -0.55 8.46 7.96 2oreE1 ARG 239 HA -0.02 0.17 0.70 -0.75 4.34 4.43 2oreE1 ARG 239 HB2 0.11 -0.00 0.06 -0.04 1.90 2.03 2oreE1 ARG 239 HB3 0.03 0.01 0.19 -0.04 1.80 1.99 2oreE1 ARG 239 HG2 0.04 0.02 -0.03 -0.04 1.67 1.66 2oreE1 ARG 239 HG3 0.08 -0.02 -0.02 -0.04 1.67 1.67 2oreE1 ARG 239 HD2 0.11 0.00 0.02 -0.04 3.22 3.30 2oreE1 ARG 239 HD3 0.07 0.02 0.03 -0.04 3.22 3.29 2oreE1 ALA 240 H -0.17 0.32 -0.59 -0.55 8.40 7.41 2oreE1 ALA 240 HA -0.31 0.18 0.99 -0.75 4.34 4.44 2oreE1 ALA 240 HB3 -1.02 0.04 -0.34 -0.04 1.41 0.04 2oreE1 LYS 241 H -0.10 0.31 0.29 -0.55 8.42 8.36 2oreE1 LYS 241 HA -0.11 -0.01 0.50 -0.75 4.32 3.94 2oreE1 LEU 242 H -0.18 0.09 0.33 -0.55 8.37 8.06 2oreE1 LEU 242 HA -0.07 0.28 0.99 -0.75 4.35 4.79 2oreE1 LEU 242 HB2 -0.08 -0.08 0.13 -0.04 1.64 1.57 2oreE1 LEU 242 HB3 -0.03 -0.09 -0.03 -0.04 1.64 1.45 2oreE1 LEU 242 HG -0.04 0.29 0.11 -0.04 1.64 1.96 2oreE1 LEU 242 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 2oreE1 LEU 242 HD23 0.08 0.03 -0.09 -0.04 0.89 0.87 2oreE1 HIS 243 H 0.02 0.54 0.34 -0.55 8.41 8.76 2oreE1 HIS 243 HA -0.03 0.11 0.85 -0.75 4.63 4.81 2oreE1 HIS 243 HB2 -0.27 -0.01 0.10 -0.04 3.26 3.04 2oreE1 HIS 243 HB3 -0.08 -0.01 -0.01 -0.04 3.20 3.06 2oreE1 HIS 243 HD2 0.05 -0.05 -0.01 -0.04 6.97 6.92 2oreE1 HIS 243 HE1 -0.03 0.00 -0.10 -0.04 7.75 7.58 2oreE1 VAL 244 H 0.06 0.17 0.13 -0.55 8.24 8.05 2oreE1 VAL 244 HA 0.06 0.23 1.06 -0.75 4.13 4.73 2oreE1 VAL 244 HB 0.03 -0.03 0.10 -0.04 2.12 2.18 2oreE1 VAL 244 HG13 0.03 0.00 -0.19 -0.04 0.97 0.77 2oreE1 VAL 244 HG23 0.02 -0.00 -0.10 -0.04 0.95 0.82 2oreE1 VAL 245 H 0.07 0.73 0.31 -0.55 8.24 8.80 2oreE1 VAL 245 HA 0.06 0.10 0.90 -0.75 4.13 4.43 2oreE1 LYS 246 H 0.04 0.11 0.14 -0.55 8.42 8.16 2oreE1 LYS 246 HA 0.02 0.06 0.44 -0.75 4.32 4.09 2oreE1 VAL 247 H 0.01 0.13 0.04 -0.55 8.24 7.86 2oreE1 VAL 247 HA 0.02 0.07 0.20 -0.75 4.13 3.67 2oreE1 LYS 260 HA -0.07 -0.16 0.44 -0.75 4.32 3.78 2oreE1 VAL 261 H -0.15 -0.01 0.19 -0.55 8.24 7.71 2oreE1 VAL 261 HA -0.08 0.11 0.60 -0.75 4.13 4.01 2oreE1 ASP 262 H -0.04 0.09 0.20 -0.55 8.40 8.09 2oreE1 ASP 262 HA -0.00 0.17 0.62 -0.75 4.63 4.66 2oreE1 ASP 262 HB2 0.01 -0.05 -0.01 -0.04 2.71 2.62 2oreE1 ASP 262 HB3 0.02 0.20 0.04 -0.04 2.70 2.92 2oreE1 GLU 263 H 0.05 0.52 0.26 -0.55 8.60 8.88 2oreE1 GLU 263 HA 0.14 0.05 0.84 -0.75 4.29 4.56 2oreE1 GLU 263 HB2 0.09 0.05 0.10 -0.04 2.09 2.29 2oreE1 GLU 263 HB3 0.12 0.04 -0.05 -0.04 1.99 2.06 2oreE1 GLU 263 HG2 0.13 -0.02 -0.13 -0.04 2.34 2.29 2oreE1 GLU 263 HG3 0.12 -0.01 -0.05 -0.04 2.34 2.35 2oreE1 LEU 264 H 0.15 0.96 0.35 -0.55 8.37 9.29 2oreE1 LEU 264 HA 0.09 0.19 1.03 -0.75 4.35 4.91 2oreE1 LEU 264 HB2 0.11 -0.13 -0.20 -0.04 1.64 1.38 2oreE1 LEU 264 HB3 0.18 0.11 -0.12 -0.04 1.64 1.78 2oreE1 LEU 264 HG 0.16 0.03 -0.36 -0.04 1.64 1.44 2oreE1 LEU 264 HD13 0.06 0.03 -0.12 -0.04 0.93 0.86 2oreE1 LEU 264 HD23 0.19 -0.02 -0.22 -0.04 0.89 0.80 2oreE1 LEU 265 H 0.08 0.65 0.35 -0.55 8.37 8.89 2oreE1 LEU 265 HA 0.07 0.33 1.10 -0.75 4.35 5.10 2oreE1 LEU 265 HB2 -0.03 -0.02 0.16 -0.04 1.64 1.71 2oreE1 LEU 265 HB3 -0.01 0.05 -0.05 -0.04 1.64 1.59 2oreE1 LEU 265 HG 0.09 -0.09 -0.28 -0.04 1.64 1.32 2oreE1 LEU 265 HD13 0.11 -0.01 -0.21 -0.04 0.93 0.78 2oreE1 LEU 265 HD23 0.14 0.03 -0.08 -0.04 0.89 0.94 2oreE1 ALA 266 H -0.01 0.62 0.29 -0.55 8.40 8.75 2oreE1 ALA 266 HA 0.02 0.29 0.97 -0.75 4.34 4.86 2oreE1 ALA 266 HB3 -0.05 -0.03 -0.01 -0.04 1.41 1.28 2oreE1 LEU 267 H 0.04 0.76 0.22 -0.55 8.37 8.84 2oreE1 LEU 267 HA 0.16 0.27 1.12 -0.75 4.35 5.15 2oreE1 LEU 267 HB2 0.11 0.01 0.02 -0.04 1.64 1.74 2oreE1 LEU 267 HB3 0.14 -0.02 0.21 -0.04 1.64 1.93 2oreE1 LEU 267 HG 0.12 -0.14 -0.30 -0.04 1.64 1.27 2oreE1 LEU 267 HD13 0.14 0.09 0.00 -0.04 0.93 1.11 2oreE1 LEU 267 HD23 0.14 -0.00 0.00 -0.04 0.89 0.99 2oreE1 TYR 268 H 0.33 0.85 0.34 -0.55 8.29 9.26 2oreE1 TYR 268 HA 0.05 0.11 0.91 -0.75 4.56 4.88 2oreE1 TYR 268 HB2 0.03 -0.04 0.29 -0.04 3.06 3.30 2oreE1 TYR 268 HB3 0.04 0.04 0.05 -0.04 2.98 3.07 2oreE1 TYR 268 HD2 0.02 0.10 -0.19 -0.04 7.15 7.04 2oreE1 TYR 268 HE2 0.01 -0.03 -0.14 -0.04 6.85 6.65 2oreE1 LYS 269 H 0.08 0.16 0.09 -0.55 8.42 8.19 2oreE1 LYS 269 HA 0.11 0.22 0.86 -0.75 4.32 4.76 2oreE1 PRO 270 HA 0.12 0.19 0.32 -0.51 4.44 4.57 2oreE1 PRO 270 HB2 0.10 -0.01 0.09 -0.04 2.28 2.42 2oreE1 PRO 270 HB3 0.24 0.06 0.09 -0.04 2.02 2.37 2oreE1 PRO 270 HG2 0.11 0.15 -0.09 -0.04 2.03 2.15 2oreE1 PRO 270 HG3 0.12 0.06 -0.18 -0.04 2.03 1.99 2oreE1 PRO 270 HD2 0.08 0.09 0.17 -0.04 3.68 3.97 2oreE1 PRO 270 HD3 0.10 0.19 0.24 -0.04 3.65 4.13