============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. PHE 4 1.000 19.198 9.571 -23.779 -99.200 -91.000 TRP 10 1.040 16.470 16.151 -13.446 -99.200 -91.000 TRP6 10 1.020 16.762 17.131 -11.329 -99.200 -91.000 TYR 25 0.840 39.728 6.997 -10.532 -99.200 -91.000 PHE 28 1.000 30.323 -3.824 -9.678 -99.200 -91.000 TYR 29 0.840 36.240 -1.829 -2.773 -99.200 -91.000 PHE 31 1.000 32.701 -7.580 -11.640 -99.200 -91.000 TRP 50 1.040 19.484 -7.919 -13.204 -99.200 -91.000 TRP6 50 1.020 21.755 -8.487 -12.886 -99.200 -91.000 HIS 66 0.900 18.828 -6.588 -20.094 -99.200 -91.000 PHE 73 1.000 8.869 1.989 -14.077 -99.200 -91.000 TYR 80 0.840 21.069 13.279 -10.678 -99.200 -91.000 TRP 88 1.040 37.273 9.018 -6.242 -99.200 -91.000 TRP6 88 1.020 35.566 8.446 -7.794 -99.200 -91.000 TRP 94 1.040 24.658 9.129 -12.961 -99.200 -91.000 TRP6 94 1.020 26.213 7.356 -13.212 -99.200 -91.000 PHE 97 1.000 13.266 2.963 -13.759 -99.200 -91.000 HIS 100 0.900 8.892 9.656 -8.448 -99.200 -91.000 TYR 114 0.840 14.466 2.803 8.132 -99.200 -91.000 PHE 117 1.000 17.598 0.502 -2.767 -99.200 -91.000 TYR 121 0.840 27.205 -15.126 -3.231 -99.200 -91.000 PHE 133 1.000 44.569 -6.837 -0.314 -99.200 -91.000 TYR 140 0.840 31.787 -8.613 -1.769 -99.200 -91.000 TYR 142 0.840 28.032 -2.265 -1.873 -99.200 -91.000 HIS 153 0.900 14.464 14.622 -3.185 -99.200 -91.000 TYR 163 0.840 29.474 10.628 -21.104 -99.200 -91.000 TRP 181 1.040 20.796 13.425 -0.527 -99.200 -91.000 TRP6 181 1.020 18.983 12.486 -1.709 -99.200 -91.000 TYR 183 0.840 30.351 11.526 1.775 -99.200 -91.000 PHE 185 1.000 29.103 5.135 2.054 -99.200 -91.000 TRP 205 1.040 31.695 0.462 1.421 -99.200 -91.000 TRP6 205 1.020 33.985 0.262 1.977 -99.200 -91.000 TYR 213 0.840 33.496 4.145 4.927 -99.200 -91.000 PHE 215 1.000 20.134 4.060 6.666 -99.200 -91.000 TYR 216 0.840 19.909 8.983 8.293 -99.200 -91.000 TYR 222 0.840 30.236 23.309 6.569 -99.200 -91.000 HIS 225 0.900 37.328 8.240 6.379 -99.200 -91.000 TRP 228 1.040 39.163 10.921 3.277 -99.200 -91.000 TRP6 228 1.020 39.346 8.565 3.223 -99.200 -91.000 PHE 235 1.000 35.325 17.500 -12.508 -99.200 -91.000 PHE 247 1.000 22.038 17.952 2.787 -99.200 -91.000 TYR 250 0.840 22.603 17.537 -6.707 -99.200 -91.000 TYR 258 0.840 18.460 14.079 4.575 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xdyE1 ALA 19 HA 0.10 0.05 0.30 -0.75 4.34 4.04 1xdyE1 ALA 19 HB3 0.06 -0.02 0.03 -0.04 1.41 1.44 1xdyE1 LEU 20 H 0.22 0.53 0.24 -0.55 8.37 8.81 1xdyE1 LEU 20 HA 0.12 0.20 0.94 -0.75 4.35 4.87 1xdyE1 LEU 20 HB2 0.25 0.01 -0.16 -0.04 1.64 1.70 1xdyE1 LEU 20 HB3 0.27 0.02 -0.10 -0.04 1.64 1.79 1xdyE1 LEU 20 HG 0.10 0.04 -0.09 -0.04 1.64 1.65 1xdyE1 LEU 20 HD13 0.08 0.02 -0.28 -0.04 0.93 0.71 1xdyE1 LEU 20 HD23 0.03 -0.00 -0.43 -0.04 0.89 0.45 1xdyE1 GLU 21 H 0.14 0.25 0.15 -0.55 8.60 8.59 1xdyE1 GLU 21 HA -0.12 0.13 0.85 -0.75 4.29 4.40 1xdyE1 GLU 21 HB2 0.04 0.03 0.16 -0.04 2.09 2.28 1xdyE1 GLU 21 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 1xdyE1 GLU 21 HG2 -0.01 0.04 -0.11 -0.04 2.34 2.22 1xdyE1 GLU 21 HG3 0.03 0.03 -0.07 -0.04 2.34 2.29 1xdyE1 PHE 22 H -0.59 0.25 0.13 -0.55 8.34 7.58 1xdyE1 PHE 22 HA 0.05 0.17 0.70 -0.75 4.62 4.79 1xdyE1 PHE 22 HB2 0.05 0.04 -0.32 -0.04 3.15 2.88 1xdyE1 PHE 22 HB3 0.05 0.04 -0.46 -0.04 3.06 2.65 1xdyE1 PHE 22 HD2 0.03 0.09 -0.50 -0.04 7.28 6.86 1xdyE1 PHE 22 HE2 0.02 0.07 -0.06 -0.04 7.38 7.37 1xdyE1 PHE 22 HZ 0.03 -0.04 -0.03 -0.04 7.32 7.24 1xdyE1 SER 23 H 0.18 0.46 0.28 -0.55 8.46 8.83 1xdyE1 SER 23 HA 0.04 0.12 0.68 -0.75 4.49 4.58 1xdyE1 SER 23 HB2 0.07 -0.10 0.14 -0.04 3.95 4.01 1xdyE1 SER 23 HB3 0.07 0.02 0.11 -0.04 3.93 4.09 1xdyE1 LYS 24 H 0.09 0.10 0.03 -0.55 8.42 8.09 1xdyE1 LYS 24 HA 0.17 0.26 0.89 -0.75 4.32 4.89 1xdyE1 LYS 24 HB2 0.08 -0.06 0.15 -0.04 1.87 1.99 1xdyE1 LYS 24 HB3 0.11 0.05 0.04 -0.04 1.79 1.94 1xdyE1 LYS 24 HG2 0.28 0.12 -0.25 -0.04 1.46 1.58 1xdyE1 LYS 24 HG3 0.12 -0.03 -0.28 -0.04 1.46 1.23 1xdyE1 LYS 24 HD2 0.08 -0.04 -0.02 -0.04 1.69 1.66 1xdyE1 LYS 24 HD3 0.12 0.01 -0.04 -0.04 1.68 1.72 1xdyE1 LYS 24 HE2 0.36 0.03 -0.08 -0.04 2.99 3.26 1xdyE1 LYS 24 HE3 0.07 0.01 -0.04 -0.04 2.99 2.99 1xdyE1 PRO 25 HA 0.02 -0.03 0.44 -0.51 4.44 4.36 1xdyE1 PRO 25 HB2 0.10 -0.02 0.10 -0.04 2.28 2.42 1xdyE1 PRO 25 HB3 0.01 0.01 0.11 -0.04 2.02 2.12 1xdyE1 PRO 25 HG2 0.33 0.12 0.02 -0.04 2.03 2.45 1xdyE1 PRO 25 HG3 0.15 0.02 0.05 -0.04 2.03 2.20 1xdyE1 PRO 25 HD2 0.26 0.41 0.12 -0.04 3.68 4.42 1xdyE1 PRO 25 HD3 0.18 0.05 -0.22 -0.04 3.65 3.62 1xdyE1 ALA 26 H -0.05 0.11 0.24 -0.55 8.40 8.15 1xdyE1 ALA 26 HA -0.03 0.13 0.46 -0.75 4.34 4.15 1xdyE1 ALA 26 HB3 -0.05 0.01 0.12 -0.04 1.41 1.44 1xdyE1 ALA 27 H -0.33 -0.01 -0.29 -0.55 8.40 7.22 1xdyE1 ALA 27 HA -0.36 0.09 0.49 -0.75 4.34 3.80 1xdyE1 ALA 27 HB3 -1.01 -0.00 0.04 -0.04 1.41 0.40 1xdyE1 TRP 28 H -0.37 0.25 -0.27 -0.55 7.97 7.03 1xdyE1 TRP 28 HA 0.13 0.17 0.66 -0.75 4.62 4.83 1xdyE1 TRP 28 HB2 0.00 0.21 0.12 -0.04 3.23 3.52 1xdyE1 TRP 28 HB3 -0.03 -0.15 0.18 -0.04 3.23 3.19 1xdyE1 TRP 28 HD1 0.04 0.06 -0.03 -0.04 7.22 7.24 1xdyE1 TRP 28 HE1 0.08 0.00 -0.05 -0.04 10.20 10.19 1xdyE1 TRP 28 HE3 0.28 0.10 -0.11 -0.04 7.59 7.82 1xdyE1 TRP 28 HZ2 0.10 -0.00 -0.10 -0.04 7.44 7.39 1xdyE1 TRP 28 HZ3 0.21 -0.02 -0.07 -0.04 7.13 7.21 1xdyE1 TRP 28 HH2 0.12 -0.06 -0.08 -0.04 7.19 7.12 1xdyE1 GLN 29 H 0.01 0.24 -0.48 -0.55 8.47 7.69 1xdyE1 GLN 29 HA 0.09 0.06 0.76 -0.75 4.36 4.51 1xdyE1 GLN 29 HB2 0.05 0.12 -0.07 -0.04 2.15 2.21 1xdyE1 GLN 29 HB3 0.02 -0.02 0.04 -0.04 2.02 2.03 1xdyE1 GLN 29 HG2 0.04 -0.04 -0.02 -0.04 2.40 2.34 1xdyE1 GLN 29 HG3 0.04 0.00 0.04 -0.04 2.39 2.43 1xdyE1 GLN 29 HE21 0.04 -0.03 -0.02 -0.04 6.97 6.93 1xdyE1 GLN 29 HE22 0.04 0.00 0.02 -0.04 7.69 7.71 1xdyE1 ASN 30 H 0.05 0.27 0.18 -0.55 8.53 8.49 1xdyE1 ASN 30 HA 0.03 0.10 0.45 -0.75 4.76 4.59 1xdyE1 ASN 30 HB2 0.05 -0.21 0.15 -0.04 2.88 2.83 1xdyE1 ASN 30 HB3 0.08 0.27 -0.12 -0.04 2.79 2.99 1xdyE1 ASN 30 HD21 0.18 0.18 -0.10 -0.04 7.03 7.24 1xdyE1 ASN 30 HD22 0.20 0.09 -0.43 -0.04 7.74 7.56 1xdyE1 ASN 31 H 0.03 0.14 0.08 -0.55 8.53 8.24 1xdyE1 ASN 31 HA 0.02 0.30 1.01 -0.75 4.76 5.33 1xdyE1 ASN 31 HB2 0.01 -0.02 0.07 -0.04 2.88 2.90 1xdyE1 ASN 31 HB3 0.01 0.01 0.16 -0.04 2.79 2.92 1xdyE1 ASN 31 HD21 0.01 0.01 -0.09 -0.04 7.03 6.92 1xdyE1 ASN 31 HD22 0.01 -0.00 -0.04 -0.04 7.74 7.66 1xdyE1 LEU 32 H 0.03 0.06 -0.19 -0.55 8.37 7.72 1xdyE1 LEU 32 HA -0.03 0.09 0.44 -0.75 4.35 4.10 1xdyE1 LEU 32 HB2 0.04 -0.00 -0.11 -0.04 1.64 1.53 1xdyE1 LEU 32 HB3 -0.02 0.10 -0.06 -0.04 1.64 1.62 1xdyE1 LEU 32 HG 0.04 -0.14 -0.02 -0.04 1.64 1.48 1xdyE1 LEU 32 HD13 0.08 0.03 -0.09 -0.04 0.93 0.91 1xdyE1 LEU 32 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 1xdyE1 PRO 33 HA 0.04 -0.01 0.45 -0.51 4.44 4.41 1xdyE1 PRO 33 HB2 0.07 0.06 -0.00 -0.04 2.28 2.36 1xdyE1 PRO 33 HB3 -0.01 -0.00 0.11 -0.04 2.02 2.08 1xdyE1 PRO 33 HG2 -0.40 0.02 0.07 -0.04 2.03 1.68 1xdyE1 PRO 33 HG3 -0.22 0.03 0.06 -0.04 2.03 1.86 1xdyE1 PRO 33 HD2 -0.12 0.03 0.20 -0.04 3.68 3.75 1xdyE1 PRO 33 HD3 -0.07 0.16 0.19 -0.04 3.65 3.89 1xdyE1 LEU 34 H 0.09 0.04 0.15 -0.55 8.37 8.10 1xdyE1 LEU 34 HA 0.13 0.13 0.50 -0.75 4.35 4.35 1xdyE1 LEU 34 HB2 0.11 -0.10 0.03 -0.04 1.64 1.65 1xdyE1 LEU 34 HB3 0.13 0.10 0.03 -0.04 1.64 1.86 1xdyE1 LEU 34 HG 0.05 0.09 0.01 -0.04 1.64 1.75 1xdyE1 LEU 34 HD13 0.08 -0.02 -0.00 -0.04 0.93 0.95 1xdyE1 LEU 34 HD23 -0.05 0.00 -0.12 -0.04 0.89 0.68 1xdyE1 THR 35 H 0.09 0.58 0.34 -0.55 8.28 8.75 1xdyE1 THR 35 HA -0.06 0.21 0.78 -0.75 4.39 4.57 1xdyE1 THR 35 HB -0.00 0.07 0.21 -0.04 4.32 4.55 1xdyE1 THR 35 HG23 -0.09 0.05 -0.06 -0.04 1.22 1.09 1xdyE1 PRO 36 HA -0.05 0.07 0.42 -0.51 4.44 4.37 1xdyE1 PRO 36 HB2 -0.09 -0.13 0.02 -0.04 2.28 2.04 1xdyE1 PRO 36 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 1xdyE1 PRO 36 HG2 -0.10 0.06 0.05 -0.04 2.03 1.99 1xdyE1 PRO 36 HG3 -0.06 -0.05 -0.03 -0.04 2.03 1.85 1xdyE1 PRO 36 HD2 -0.10 0.24 0.07 -0.04 3.68 3.85 1xdyE1 PRO 36 HD3 -0.00 0.18 -0.03 -0.04 3.65 3.75 1xdyE1 ALA 37 H -0.37 0.17 0.19 -0.55 8.40 7.85 1xdyE1 ALA 37 HA -0.13 0.13 0.39 -0.75 4.34 3.98 1xdyE1 ALA 37 HB3 -0.70 0.03 0.09 -0.04 1.41 0.79 1xdyE1 ASP 38 H -0.13 0.06 -0.24 -0.55 8.40 7.54 1xdyE1 ASP 38 HA -0.06 0.15 0.39 -0.75 4.63 4.35 1xdyE1 ASP 38 HB2 -0.06 0.05 -0.01 -0.04 2.71 2.65 1xdyE1 ASP 38 HB3 -0.07 0.03 0.04 -0.04 2.70 2.65 1xdyE1 LYS 39 H -0.07 0.40 -0.39 -0.55 8.42 7.80 1xdyE1 LYS 39 HA -0.05 0.10 0.71 -0.75 4.32 4.33 1xdyE1 LYS 39 HB2 -0.12 0.14 0.07 -0.04 1.87 1.93 1xdyE1 LYS 39 HB3 -0.19 0.03 0.01 -0.04 1.79 1.60 1xdyE1 LYS 39 HG2 -0.14 -0.00 -0.05 -0.04 1.46 1.22 1xdyE1 LYS 39 HG3 -0.10 -0.14 -0.13 -0.04 1.46 1.05 1xdyE1 LYS 39 HD2 -0.16 0.19 0.04 -0.04 1.69 1.71 1xdyE1 LYS 39 HD3 -0.27 -0.00 -0.01 -0.04 1.68 1.36 1xdyE1 LYS 39 HE2 -0.14 -0.01 0.01 -0.04 2.99 2.81 1xdyE1 LYS 39 HE3 -0.11 -0.11 0.07 -0.04 2.99 2.80 1xdyE1 VAL 40 H -0.02 0.44 -0.05 -0.55 8.24 8.06 1xdyE1 VAL 40 HA 0.05 0.05 0.29 -0.75 4.13 3.77 1xdyE1 VAL 40 HB 0.06 0.05 0.08 -0.04 2.12 2.27 1xdyE1 VAL 40 HG13 -0.05 -0.01 -0.18 -0.04 0.97 0.69 1xdyE1 VAL 40 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 1xdyE1 SER 41 H 0.01 0.34 -0.44 -0.55 8.46 7.82 1xdyE1 SER 41 HA 0.06 0.21 0.78 -0.75 4.49 4.79 1xdyE1 SER 41 HB2 0.00 0.09 0.02 -0.04 3.95 4.02 1xdyE1 SER 41 HB3 0.02 -0.07 0.11 -0.04 3.93 3.95 1xdyE1 GLY 42 H 0.03 0.18 -0.42 -0.55 8.43 7.67 1xdyE1 GLY 42 HA2 0.01 0.08 0.82 -0.51 4.01 4.41 1xdyE1 GLY 42 HA3 0.01 0.08 0.33 -0.51 4.01 3.92 1xdyE1 TYR 43 H 0.08 0.40 -0.03 -0.55 8.29 8.19 1xdyE1 TYR 43 HA -0.13 0.09 0.79 -0.75 4.56 4.56 1xdyE1 TYR 43 HB2 -0.20 -0.09 0.03 -0.04 3.06 2.76 1xdyE1 TYR 43 HB3 -0.26 0.12 0.23 -0.04 2.98 3.03 1xdyE1 TYR 43 HD2 -0.70 0.01 -0.02 -0.04 7.15 6.40 1xdyE1 TYR 43 HE2 -1.35 -0.04 -0.04 -0.04 6.85 5.37 1xdyE1 ASN 44 H -0.08 0.68 0.12 -0.55 8.53 8.70 1xdyE1 ASN 44 HA 0.11 0.24 1.07 -0.75 4.76 5.42 1xdyE1 ASN 44 HB2 0.13 -0.07 -0.17 -0.04 2.88 2.73 1xdyE1 ASN 44 HB3 0.17 0.07 -0.12 -0.04 2.79 2.88 1xdyE1 ASN 44 HD21 0.13 0.30 -0.11 -0.04 7.03 7.30 1xdyE1 ASN 44 HD22 0.17 -0.02 -0.14 -0.04 7.74 7.71 1xdyE1 ASN 45 H 0.21 0.31 0.05 -0.55 8.53 8.55 1xdyE1 ASN 45 HA 0.32 0.19 0.75 -0.75 4.76 5.26 1xdyE1 ASN 45 HB2 0.21 0.01 0.13 -0.04 2.88 3.19 1xdyE1 ASN 45 HB3 0.14 -0.05 0.01 -0.04 2.79 2.85 1xdyE1 ASN 45 HD21 0.28 -0.01 -0.04 -0.04 7.03 7.22 1xdyE1 ASN 45 HD22 0.08 -0.06 -0.03 -0.04 7.74 7.70 1xdyE1 PHE 46 H 0.46 0.34 -0.26 -0.55 8.34 8.33 1xdyE1 PHE 46 HA 0.16 0.10 0.48 -0.75 4.62 4.61 1xdyE1 PHE 46 HB2 0.17 0.18 -0.25 -0.04 3.15 3.21 1xdyE1 PHE 46 HB3 0.30 -0.06 0.08 -0.04 3.06 3.34 1xdyE1 PHE 46 HD2 0.14 -0.03 -0.02 -0.04 7.28 7.32 1xdyE1 PHE 46 HE2 0.11 0.09 -0.03 -0.04 7.38 7.50 1xdyE1 PHE 46 HZ 0.20 0.07 -0.11 -0.04 7.32 7.44 1xdyE1 TYR 47 H 0.64 0.21 -0.07 -0.55 8.29 8.51 1xdyE1 TYR 47 HA 0.14 0.15 0.07 -0.75 4.56 4.17 1xdyE1 TYR 47 HB2 0.36 -0.02 -0.02 -0.04 3.06 3.35 1xdyE1 TYR 47 HB3 0.26 0.13 -0.15 -0.04 2.98 3.18 1xdyE1 TYR 47 HD2 0.18 -0.05 -0.10 -0.04 7.15 7.13 1xdyE1 TYR 47 HE2 0.31 0.06 0.01 -0.04 6.85 7.18 1xdyE1 GLU 48 H 0.25 0.09 -0.53 -0.55 8.60 7.86 1xdyE1 GLU 48 HA -0.48 0.01 0.28 -0.75 4.29 3.35 1xdyE1 GLU 48 HB2 -0.61 0.06 -0.07 -0.04 2.09 1.42 1xdyE1 GLU 48 HB3 -0.81 0.02 -0.05 -0.04 1.99 1.11 1xdyE1 GLU 48 HG2 -0.10 0.09 -0.02 -0.04 2.34 2.27 1xdyE1 GLU 48 HG3 -0.42 -0.02 -0.06 -0.04 2.34 1.80 1xdyE1 PHE 49 H -0.12 0.90 -0.27 -0.55 8.34 8.30 1xdyE1 PHE 49 HA -0.15 0.11 0.92 -0.75 4.62 4.74 1xdyE1 PHE 49 HB2 -0.16 0.08 -0.02 -0.04 3.15 3.01 1xdyE1 PHE 49 HB3 -0.12 -0.01 0.04 -0.04 3.06 2.93 1xdyE1 PHE 49 HD2 -0.69 0.02 -0.09 -0.04 7.28 6.48 1xdyE1 PHE 49 HE2 -0.65 0.14 -0.09 -0.04 7.38 6.75 1xdyE1 PHE 49 HZ -0.17 0.02 -0.11 -0.04 7.32 7.02 1xdyE1 GLY 50 H -0.03 0.41 -0.34 -0.55 8.43 7.92 1xdyE1 GLY 50 HA2 -0.07 0.06 0.33 -0.51 4.01 3.83 1xdyE1 GLY 50 HA3 -0.00 0.11 0.78 -0.51 4.01 4.39 1xdyE1 LEU 51 H -0.19 0.23 0.26 -0.55 8.37 8.12 1xdyE1 LEU 51 HA -0.61 0.02 0.36 -0.75 4.35 3.36 1xdyE1 LEU 51 HB2 -0.26 -0.06 0.17 -0.04 1.64 1.45 1xdyE1 LEU 51 HB3 -0.27 -0.03 -0.03 -0.04 1.64 1.28 1xdyE1 LEU 51 HG -0.50 0.15 0.10 -0.04 1.64 1.34 1xdyE1 LEU 51 HD13 -0.58 -0.02 0.08 -0.04 0.93 0.36 1xdyE1 LEU 51 HD23 -0.97 -0.02 0.04 -0.04 0.89 -0.10 1xdyE1 ASP 52 H -0.05 0.01 -0.22 -0.55 8.40 7.59 1xdyE1 ASP 52 HA -0.05 0.18 0.66 -0.75 4.63 4.67 1xdyE1 ASP 52 HB2 -0.02 -0.01 0.07 -0.04 2.71 2.71 1xdyE1 ASP 52 HB3 -0.03 -0.08 0.13 -0.04 2.70 2.68 1xdyE1 LYS 53 H -0.12 0.11 0.19 -0.55 8.42 8.05 1xdyE1 LYS 53 HA -0.21 0.45 0.50 -0.75 4.32 4.32 1xdyE1 LYS 53 HB2 -0.25 -0.07 0.16 -0.04 1.87 1.67 1xdyE1 LYS 53 HB3 -0.65 0.02 0.10 -0.04 1.79 1.21 1xdyE1 LYS 53 HG2 -0.34 -0.04 0.09 -0.04 1.46 1.13 1xdyE1 LYS 53 HG3 -0.90 0.00 0.02 -0.04 1.46 0.54 1xdyE1 LYS 53 HD2 -1.86 -0.00 -0.19 -0.04 1.69 -0.39 1xdyE1 LYS 53 HD3 -0.42 0.25 -0.12 -0.04 1.68 1.34 1xdyE1 LYS 53 HE2 -0.55 -0.01 -0.05 -0.04 2.99 2.33 1xdyE1 LYS 53 HE3 -0.28 -0.02 -0.13 -0.04 2.99 2.52 1xdyE1 ALA 54 H -0.05 -0.05 -0.19 -0.55 8.40 7.57 1xdyE1 ALA 54 HA -0.02 0.38 0.78 -0.75 4.34 4.73 1xdyE1 ALA 54 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.42 1xdyE1 ASP 55 H -0.00 0.15 -0.38 -0.55 8.40 7.62 1xdyE1 ASP 55 HA 0.01 -0.00 0.36 -0.75 4.63 4.24 1xdyE1 ASP 55 HB2 0.04 0.31 -0.13 -0.04 2.71 2.88 1xdyE1 ASP 55 HB3 0.05 0.37 0.01 -0.04 2.70 3.08 1xdyE1 PRO 56 HA 0.01 0.06 0.48 -0.51 4.44 4.48 1xdyE1 PRO 56 HB2 0.14 0.03 -0.08 -0.04 2.28 2.32 1xdyE1 PRO 56 HB3 0.28 0.05 0.01 -0.04 2.02 2.32 1xdyE1 PRO 56 HG2 0.24 -0.02 -0.34 -0.04 2.03 1.87 1xdyE1 PRO 56 HG3 0.28 0.08 -0.14 -0.04 2.03 2.22 1xdyE1 PRO 56 HD2 0.06 0.19 -0.27 -0.04 3.68 3.61 1xdyE1 PRO 56 HD3 0.08 0.34 -0.09 -0.04 3.65 3.94 1xdyE1 ALA 57 H 0.01 0.24 -0.27 -0.55 8.40 7.83 1xdyE1 ALA 57 HA -0.04 -0.01 0.35 -0.75 4.34 3.88 1xdyE1 ALA 57 HB3 -0.01 0.05 0.13 -0.04 1.41 1.53 1xdyE1 ALA 58 H -0.02 0.40 -0.17 -0.55 8.40 8.07 1xdyE1 ALA 58 HA -0.03 0.02 0.38 -0.75 4.34 3.96 1xdyE1 ALA 58 HB3 -0.01 -0.02 0.09 -0.04 1.41 1.43 1xdyE1 ASN 59 H -0.08 0.39 -0.24 -0.55 8.53 8.05 1xdyE1 ASN 59 HA -0.05 0.19 1.18 -0.75 4.76 5.32 1xdyE1 ASN 59 HB2 0.10 0.12 0.13 -0.04 2.88 3.18 1xdyE1 ASN 59 HB3 0.12 -0.06 0.11 -0.04 2.79 2.91 1xdyE1 ASN 59 HD21 0.03 -0.18 0.02 -0.04 7.03 6.85 1xdyE1 ASN 59 HD22 0.08 0.49 0.11 -0.04 7.74 8.37 1xdyE1 ALA 60 H -0.43 0.97 0.22 -0.55 8.40 8.61 1xdyE1 ALA 60 HA -1.91 0.03 0.33 -0.75 4.34 2.04 1xdyE1 ALA 60 HB3 -0.62 -0.03 -0.07 -0.04 1.41 0.65 1xdyE1 GLY 61 H -0.19 0.14 -0.68 -0.55 8.43 7.15 1xdyE1 GLY 61 HA2 -0.09 0.01 0.35 -0.51 4.01 3.77 1xdyE1 GLY 61 HA3 -0.08 0.02 0.25 -0.51 4.01 3.69 1xdyE1 SER 62 H -0.07 0.41 -0.16 -0.55 8.46 8.10 1xdyE1 SER 62 HA 0.00 0.02 0.39 -0.75 4.49 4.14 1xdyE1 SER 62 HB2 0.03 -0.07 0.17 -0.04 3.95 4.04 1xdyE1 SER 62 HB3 0.01 -0.07 0.14 -0.04 3.93 3.97 1xdyE1 LEU 63 H -0.02 0.48 -0.42 -0.55 8.37 7.86 1xdyE1 LEU 63 HA 0.12 -0.00 0.62 -0.75 4.35 4.34 1xdyE1 LEU 63 HB2 0.27 -0.03 -0.00 -0.04 1.64 1.85 1xdyE1 LEU 63 HB3 0.08 0.09 0.07 -0.04 1.64 1.84 1xdyE1 LEU 63 HG 0.39 -0.05 -0.09 -0.04 1.64 1.85 1xdyE1 LEU 63 HD13 0.29 -0.00 -0.33 -0.04 0.93 0.85 1xdyE1 LEU 63 HD23 0.23 -0.04 -0.05 -0.04 0.89 0.99 1xdyE1 LYS 64 H 0.13 0.12 0.13 -0.55 8.42 8.25 1xdyE1 LYS 64 HA 0.08 0.15 0.87 -0.75 4.32 4.67 1xdyE1 LYS 64 HB2 0.09 -0.03 0.16 -0.04 1.87 2.05 1xdyE1 LYS 64 HB3 0.10 0.01 -0.05 -0.04 1.79 1.80 1xdyE1 LYS 64 HG2 0.04 0.03 -0.00 -0.04 1.46 1.49 1xdyE1 LYS 64 HG3 0.04 0.06 -0.05 -0.04 1.46 1.48 1xdyE1 LYS 64 HD2 0.03 -0.04 0.01 -0.04 1.69 1.66 1xdyE1 LYS 64 HD3 0.03 0.06 0.02 -0.04 1.68 1.75 1xdyE1 LYS 64 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 1xdyE1 LYS 64 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1xdyE1 THR 65 H 0.09 0.20 0.09 -0.55 8.28 8.11 1xdyE1 THR 65 HA 0.45 0.21 0.58 -0.75 4.39 4.87 1xdyE1 THR 65 HB -0.17 -0.04 -0.01 -0.04 4.32 4.06 1xdyE1 THR 65 HG23 -0.05 0.04 -0.31 -0.04 1.22 0.86 1xdyE1 ASP 66 H 0.09 0.17 -0.31 -0.55 8.40 7.80 1xdyE1 ASP 66 HA -0.04 -0.02 0.65 -0.75 4.63 4.46 1xdyE1 ASP 66 HB2 -0.60 0.07 -0.23 -0.04 2.71 1.91 1xdyE1 ASP 66 HB3 -0.15 -0.00 0.08 -0.04 2.70 2.58 1xdyE1 PRO 67 HA 0.13 -0.05 0.39 -0.51 4.44 4.40 1xdyE1 PRO 67 HB2 0.08 0.04 -0.01 -0.04 2.28 2.34 1xdyE1 PRO 67 HB3 0.06 -0.01 0.12 -0.04 2.02 2.15 1xdyE1 PRO 67 HG2 0.05 0.06 -0.02 -0.04 2.03 2.08 1xdyE1 PRO 67 HG3 0.03 0.01 0.06 -0.04 2.03 2.10 1xdyE1 PRO 67 HD2 0.05 0.16 0.26 -0.04 3.68 4.10 1xdyE1 PRO 67 HD3 0.03 0.05 0.28 -0.04 3.65 3.97 1xdyE1 TRP 68 H 0.30 0.06 0.26 -0.55 7.97 8.05 1xdyE1 TRP 68 HA 0.08 0.20 0.69 -0.75 4.62 4.84 1xdyE1 TRP 68 HB2 0.20 0.30 -0.21 -0.04 3.23 3.48 1xdyE1 TRP 68 HB3 0.16 -0.12 -0.07 -0.04 3.23 3.16 1xdyE1 TRP 68 HD1 0.09 -0.08 -0.32 -0.04 7.22 6.87 1xdyE1 TRP 68 HE1 0.08 0.57 -0.02 -0.04 10.20 10.79 1xdyE1 TRP 68 HE3 0.09 0.09 0.05 -0.04 7.59 7.79 1xdyE1 TRP 68 HZ2 0.09 0.09 -0.36 -0.04 7.44 7.23 1xdyE1 TRP 68 HZ3 0.09 0.04 -0.07 -0.04 7.13 7.14 1xdyE1 TRP 68 HH2 0.12 -0.05 -0.00 -0.04 7.19 7.21 1xdyE1 THR 69 H -0.69 0.30 0.14 -0.55 8.28 7.48 1xdyE1 THR 69 HA 0.08 0.25 0.96 -0.75 4.39 4.92 1xdyE1 THR 69 HB -0.17 0.00 0.10 -0.04 4.32 4.22 1xdyE1 THR 69 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.00 1xdyE1 LEU 70 H 0.15 0.65 0.26 -0.55 8.37 8.89 1xdyE1 LEU 70 HA 0.15 0.28 0.88 -0.75 4.35 4.91 1xdyE1 LEU 70 HB2 0.36 0.03 -0.09 -0.04 1.64 1.91 1xdyE1 LEU 70 HB3 0.21 -0.14 0.11 -0.04 1.64 1.78 1xdyE1 LEU 70 HG 0.28 0.14 -0.31 -0.04 1.64 1.71 1xdyE1 LEU 70 HD13 0.21 -0.01 -0.16 -0.04 0.93 0.92 1xdyE1 LEU 70 HD23 0.15 -0.01 -0.44 -0.04 0.89 0.55 1xdyE1 LYS 71 H 0.07 0.65 0.24 -0.55 8.42 8.81 1xdyE1 LYS 71 HA 0.06 0.18 1.09 -0.75 4.32 4.89 1xdyE1 LYS 71 HB2 0.02 -0.00 0.03 -0.04 1.87 1.87 1xdyE1 LYS 71 HB3 0.03 -0.04 0.16 -0.04 1.79 1.89 1xdyE1 LYS 71 HG2 0.02 0.01 -0.21 -0.04 1.46 1.25 1xdyE1 LYS 71 HG3 0.03 0.02 -0.05 -0.04 1.46 1.41 1xdyE1 LYS 71 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.58 1xdyE1 LYS 71 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.56 1xdyE1 LYS 71 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.86 1xdyE1 LYS 71 HE3 -0.00 0.04 -0.06 -0.04 2.99 2.94 1xdyE1 ILE 72 H 0.05 0.68 0.40 -0.55 8.25 8.84 1xdyE1 ILE 72 HA 0.03 0.27 0.99 -0.75 4.18 4.71 1xdyE1 ILE 72 HB 0.05 -0.09 0.25 -0.04 1.89 2.06 1xdyE1 ILE 72 HG12 0.09 0.04 -0.01 -0.04 1.49 1.57 1xdyE1 ILE 72 HG13 0.09 0.02 -0.07 -0.04 1.21 1.21 1xdyE1 ILE 72 HG23 0.03 0.00 -0.11 -0.04 0.93 0.81 1xdyE1 ILE 72 HD13 0.09 -0.01 -0.22 -0.04 0.88 0.70 1xdyE1 SER 73 H 0.00 0.59 0.39 -0.55 8.46 8.90 1xdyE1 SER 73 HA 0.01 0.22 0.91 -0.75 4.49 4.88 1xdyE1 SER 73 HB2 0.01 -0.14 0.20 -0.04 3.95 3.98 1xdyE1 SER 73 HB3 0.01 0.04 -0.23 -0.04 3.93 3.71 1xdyE1 GLY 74 H 0.01 0.14 0.18 -0.55 8.43 8.21 1xdyE1 GLY 74 HA2 0.00 0.01 0.36 -0.51 4.01 3.88 1xdyE1 GLY 74 HA3 0.00 0.19 0.74 -0.51 4.01 4.43 1xdyE1 GLU 75 H 0.01 0.58 0.17 -0.55 8.60 8.82 1xdyE1 GLU 75 HA 0.01 0.05 0.41 -0.75 4.29 4.01 1xdyE1 GLU 75 HB2 0.02 0.10 -0.16 -0.04 2.09 2.01 1xdyE1 GLU 75 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 1xdyE1 GLU 75 HG2 0.02 0.05 -0.50 -0.04 2.34 1.87 1xdyE1 GLU 75 HG3 0.02 -0.14 -0.12 -0.04 2.34 2.05 1xdyE1 VAL 76 H 0.01 0.75 0.24 -0.55 8.24 8.69 1xdyE1 VAL 76 HA 0.02 0.06 0.77 -0.75 4.13 4.22 1xdyE1 VAL 76 HB 0.01 -0.08 -0.48 -0.04 2.12 1.54 1xdyE1 VAL 76 HG13 0.02 0.12 -0.50 -0.04 0.97 0.57 1xdyE1 VAL 76 HG23 0.02 -0.00 -0.41 -0.04 0.95 0.52 1xdyE1 ALA 77 H 0.02 0.77 0.28 -0.55 8.40 8.92 1xdyE1 ALA 77 HA 0.01 -0.03 0.60 -0.75 4.34 4.17 1xdyE1 ALA 77 HB3 0.02 -0.01 0.13 -0.04 1.41 1.50 1xdyE1 LYS 78 H 0.02 0.62 0.02 -0.55 8.42 8.53 1xdyE1 LYS 78 HA 0.02 0.18 1.02 -0.75 4.32 4.79 1xdyE1 LYS 78 HB2 0.03 0.12 0.19 -0.04 1.87 2.16 1xdyE1 LYS 78 HB3 0.02 -0.00 0.07 -0.04 1.79 1.84 1xdyE1 LYS 78 HG2 0.02 0.01 -0.08 -0.04 1.46 1.36 1xdyE1 LYS 78 HG3 0.02 -0.09 -0.27 -0.04 1.46 1.07 1xdyE1 LYS 78 HD2 0.02 0.10 -0.01 -0.04 1.69 1.75 1xdyE1 LYS 78 HD3 0.02 -0.02 0.01 -0.04 1.68 1.64 1xdyE1 LYS 78 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1xdyE1 LYS 78 HE3 0.01 -0.03 -0.04 -0.04 2.99 2.89 1xdyE1 PRO 79 HA 0.03 0.13 0.54 -0.51 4.44 4.62 1xdyE1 PRO 79 HB2 0.02 -0.01 0.09 -0.04 2.28 2.33 1xdyE1 PRO 79 HB3 0.02 -0.07 0.19 -0.04 2.02 2.12 1xdyE1 PRO 79 HG2 0.02 -0.02 0.08 -0.04 2.03 2.05 1xdyE1 PRO 79 HG3 0.01 -0.03 0.08 -0.04 2.03 2.05 1xdyE1 PRO 79 HD2 0.01 0.14 0.14 -0.04 3.68 3.93 1xdyE1 PRO 79 HD3 0.02 0.20 -0.15 -0.04 3.65 3.68 1xdyE1 LEU 80 H 0.04 0.40 0.39 -0.55 8.37 8.64 1xdyE1 LEU 80 HA 0.03 0.07 0.57 -0.75 4.35 4.27 1xdyE1 LEU 80 HB2 0.04 -0.07 0.09 -0.04 1.64 1.66 1xdyE1 LEU 80 HB3 0.03 0.18 -0.19 -0.04 1.64 1.62 1xdyE1 LEU 80 HG 0.07 -0.08 -0.30 -0.04 1.64 1.29 1xdyE1 LEU 80 HD13 0.07 0.00 -0.12 -0.04 0.93 0.83 1xdyE1 LEU 80 HD23 0.06 0.03 -0.08 -0.04 0.89 0.86 1xdyE1 THR 81 H 0.04 0.22 0.19 -0.55 8.28 8.18 1xdyE1 THR 81 HA 0.06 0.32 1.11 -0.75 4.39 5.13 1xdyE1 THR 81 HB 0.03 0.00 -0.10 -0.04 4.32 4.22 1xdyE1 THR 81 HG23 0.03 -0.02 0.02 -0.04 1.22 1.21 1xdyE1 LEU 82 H 0.11 0.72 0.34 -0.55 8.37 8.99 1xdyE1 LEU 82 HA 0.08 0.10 0.96 -0.75 4.35 4.73 1xdyE1 LEU 82 HB2 0.17 0.05 0.13 -0.04 1.64 1.94 1xdyE1 LEU 82 HB3 0.15 0.04 -0.04 -0.04 1.64 1.75 1xdyE1 LEU 82 HG 0.09 -0.03 -0.04 -0.04 1.64 1.62 1xdyE1 LEU 82 HD13 0.11 0.02 -0.32 -0.04 0.93 0.70 1xdyE1 LEU 82 HD23 0.27 0.01 -0.13 -0.04 0.89 1.00 1xdyE1 ASP 83 H 0.09 0.05 0.19 -0.55 8.40 8.17 1xdyE1 ASP 83 HA 0.17 0.49 0.92 -0.75 4.63 5.45 1xdyE1 ASP 83 HB2 0.13 -0.07 0.27 -0.04 2.71 3.01 1xdyE1 ASP 83 HB3 0.09 0.07 0.11 -0.04 2.70 2.93 1xdyE1 HIS 84 H 0.28 0.11 0.27 -0.55 8.41 8.53 1xdyE1 HIS 84 HA 0.16 0.18 0.36 -0.75 4.63 4.59 1xdyE1 HIS 84 HB2 0.20 -0.03 0.23 -0.04 3.26 3.62 1xdyE1 HIS 84 HB3 0.11 -0.09 0.20 -0.04 3.20 3.37 1xdyE1 HIS 84 HD2 0.06 -0.06 -0.20 -0.04 6.97 6.72 1xdyE1 HIS 84 HE1 -0.03 0.02 -0.06 -0.04 7.75 7.64 1xdyE1 ASP 85 H 0.17 0.05 -0.05 -0.55 8.40 8.03 1xdyE1 ASP 85 HA 0.05 0.17 0.48 -0.75 4.63 4.58 1xdyE1 ASP 85 HB2 0.08 -0.04 0.05 -0.04 2.71 2.75 1xdyE1 ASP 85 HB3 0.06 0.06 0.02 -0.04 2.70 2.79 1xdyE1 ASP 86 H 0.06 0.09 -0.32 -0.55 8.40 7.69 1xdyE1 ASP 86 HA -0.02 0.02 0.44 -0.75 4.63 4.31 1xdyE1 ASP 86 HB2 0.08 0.19 0.12 -0.04 2.71 3.05 1xdyE1 ASP 86 HB3 0.02 0.06 0.03 -0.04 2.70 2.77 1xdyE1 LEU 87 H 0.03 0.34 -0.33 -0.55 8.37 7.87 1xdyE1 LEU 87 HA 0.25 0.01 0.33 -0.75 4.35 4.19 1xdyE1 LEU 87 HB2 -0.12 0.12 0.10 -0.04 1.64 1.70 1xdyE1 LEU 87 HB3 0.03 0.04 0.01 -0.04 1.64 1.68 1xdyE1 LEU 87 HG 0.06 0.09 0.01 -0.04 1.64 1.76 1xdyE1 LEU 87 HD13 -0.14 0.01 -0.11 -0.04 0.93 0.66 1xdyE1 LEU 87 HD23 0.18 -0.02 -0.12 -0.04 0.89 0.88 1xdyE1 THR 88 H 0.00 0.20 -0.23 -0.55 8.28 7.71 1xdyE1 THR 88 HA 0.13 0.25 0.91 -0.75 4.39 4.93 1xdyE1 THR 88 HB 0.06 -0.03 0.14 -0.04 4.32 4.44 1xdyE1 THR 88 HG23 0.00 -0.00 -0.08 -0.04 1.22 1.10 1xdyE1 ARG 89 H 0.02 0.11 -0.17 -0.55 8.46 7.86 1xdyE1 ARG 89 HA 0.01 0.25 0.99 -0.75 4.34 4.84 1xdyE1 ARG 89 HB2 -0.02 -0.01 -0.00 -0.04 1.90 1.82 1xdyE1 ARG 89 HB3 -0.02 -0.05 -0.01 -0.04 1.80 1.68 1xdyE1 ARG 89 HG2 0.02 0.05 -0.10 -0.04 1.67 1.60 1xdyE1 ARG 89 HG3 0.03 -0.01 -0.25 -0.04 1.67 1.40 1xdyE1 ARG 89 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.07 1xdyE1 ARG 89 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 1xdyE1 ARG 90 H -0.10 0.40 0.19 -0.55 8.46 8.40 1xdyE1 ARG 90 HA -0.31 -0.03 0.41 -0.75 4.34 3.67 1xdyE1 ARG 90 HB2 -0.25 -0.12 0.21 -0.04 1.90 1.69 1xdyE1 ARG 90 HB3 -0.60 0.08 0.06 -0.04 1.80 1.30 1xdyE1 ARG 90 HG2 -0.62 -0.03 -0.03 -0.04 1.67 0.95 1xdyE1 ARG 90 HG3 -1.49 0.02 -0.11 -0.04 1.67 0.06 1xdyE1 ARG 90 HD2 -0.34 0.02 0.10 -0.04 3.22 2.96 1xdyE1 ARG 90 HD3 -0.22 -0.08 0.05 -0.04 3.22 2.93 1xdyE1 PHE 91 H -0.11 0.19 -0.32 -0.55 8.34 7.55 1xdyE1 PHE 91 HA -0.13 0.20 0.89 -0.75 4.62 4.83 1xdyE1 PHE 91 HB2 -0.61 0.02 -0.16 -0.04 3.15 2.37 1xdyE1 PHE 91 HB3 -0.22 0.01 0.03 -0.04 3.06 2.84 1xdyE1 PHE 91 HD2 -0.68 0.05 -0.09 -0.04 7.28 6.51 1xdyE1 PHE 91 HE2 -0.21 0.04 -0.16 -0.04 7.38 7.01 1xdyE1 PHE 91 HZ -0.11 -0.00 -0.09 -0.04 7.32 7.08 1xdyE1 PRO 92 HA 0.10 0.07 0.53 -0.51 4.44 4.62 1xdyE1 PRO 92 HB2 0.10 0.02 0.01 -0.04 2.28 2.37 1xdyE1 PRO 92 HB3 0.07 -0.00 0.09 -0.04 2.02 2.14 1xdyE1 PRO 92 HG2 0.12 0.02 0.12 -0.04 2.03 2.25 1xdyE1 PRO 92 HG3 0.09 -0.01 0.08 -0.04 2.03 2.15 1xdyE1 PRO 92 HD2 0.18 0.06 0.21 -0.04 3.68 4.09 1xdyE1 PRO 92 HD3 0.07 0.14 0.14 -0.04 3.65 3.96 1xdyE1 LEU 93 H 0.14 0.16 0.23 -0.55 8.37 8.36 1xdyE1 LEU 93 HA 0.19 0.24 0.64 -0.75 4.35 4.67 1xdyE1 LEU 93 HB2 0.19 0.17 0.25 -0.04 1.64 2.20 1xdyE1 LEU 93 HB3 0.20 -0.09 -0.10 -0.04 1.64 1.61 1xdyE1 LEU 93 HG 0.12 -0.10 -0.15 -0.04 1.64 1.47 1xdyE1 LEU 93 HD13 0.30 0.08 -0.23 -0.04 0.93 1.04 1xdyE1 LEU 93 HD23 0.14 0.00 0.04 -0.04 0.89 1.03 1xdyE1 GLU 94 H 0.09 0.64 0.37 -0.55 8.60 9.16 1xdyE1 GLU 94 HA 0.20 0.10 0.95 -0.75 4.29 4.78 1xdyE1 GLU 94 HB2 0.08 0.01 -0.07 -0.04 2.09 2.07 1xdyE1 GLU 94 HB3 0.19 -0.04 -0.00 -0.04 1.99 2.09 1xdyE1 GLU 94 HG2 0.15 -0.03 -0.30 -0.04 2.34 2.12 1xdyE1 GLU 94 HG3 0.13 0.16 -0.08 -0.04 2.34 2.51 1xdyE1 GLU 95 H 0.19 0.55 0.27 -0.55 8.60 9.06 1xdyE1 GLU 95 HA -0.18 0.29 0.84 -0.75 4.29 4.48 1xdyE1 GLU 95 HB2 -0.16 -0.03 -0.01 -0.04 2.09 1.85 1xdyE1 GLU 95 HB3 0.12 -0.06 0.11 -0.04 1.99 2.13 1xdyE1 GLU 95 HG2 -0.10 0.01 -0.27 -0.04 2.34 1.94 1xdyE1 GLU 95 HG3 -0.27 0.05 -0.15 -0.04 2.34 1.93 1xdyE1 ARG 96 H -0.17 0.73 0.22 -0.55 8.46 8.69 1xdyE1 ARG 96 HA 0.09 0.14 0.75 -0.75 4.34 4.56 1xdyE1 ARG 96 HB2 -0.75 -0.04 -0.01 -0.04 1.90 1.07 1xdyE1 ARG 96 HB3 -0.98 0.00 -0.07 -0.04 1.80 0.71 1xdyE1 ARG 96 HG2 -0.03 0.05 -0.18 -0.04 1.67 1.47 1xdyE1 ARG 96 HG3 -0.22 0.02 -0.54 -0.04 1.67 0.89 1xdyE1 ARG 96 HD2 -0.67 0.02 -0.16 -0.04 3.22 2.36 1xdyE1 ARG 96 HD3 -1.75 -0.03 -0.10 -0.04 3.22 1.30 1xdyE1 ILE 97 H 0.10 0.71 0.19 -0.55 8.25 8.71 1xdyE1 ILE 97 HA -0.13 0.19 0.75 -0.75 4.18 4.24 1xdyE1 ILE 97 HB 0.10 0.10 0.18 -0.04 1.89 2.22 1xdyE1 ILE 97 HG12 -0.11 -0.06 -0.10 -0.04 1.49 1.18 1xdyE1 ILE 97 HG13 -0.01 0.00 -0.09 -0.04 1.21 1.07 1xdyE1 ILE 97 HG23 0.02 -0.03 -0.24 -0.04 0.93 0.64 1xdyE1 ILE 97 HD13 0.01 -0.04 0.02 -0.04 0.88 0.83 1xdyE1 TYR 98 H 0.05 0.55 0.29 -0.55 8.29 8.63 1xdyE1 TYR 98 HA 0.23 0.17 0.91 -0.75 4.56 5.12 1xdyE1 TYR 98 HB2 0.33 -0.01 0.03 -0.04 3.06 3.36 1xdyE1 TYR 98 HB3 0.16 0.15 0.02 -0.04 2.98 3.27 1xdyE1 TYR 98 HD2 0.06 0.04 -0.15 -0.04 7.15 7.07 1xdyE1 TYR 98 HE2 -0.61 0.01 -0.06 -0.04 6.85 6.15 1xdyE1 ARG 99 H 0.45 0.14 0.19 -0.55 8.46 8.70 1xdyE1 ARG 99 HA 0.20 0.21 0.83 -0.75 4.34 4.83 1xdyE1 ARG 99 HB2 0.23 0.06 0.19 -0.04 1.90 2.34 1xdyE1 ARG 99 HB3 0.14 -0.02 -0.01 -0.04 1.80 1.87 1xdyE1 ARG 99 HG2 0.11 0.03 0.00 -0.04 1.67 1.77 1xdyE1 ARG 99 HG3 0.13 -0.06 -0.01 -0.04 1.67 1.70 1xdyE1 ARG 99 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1xdyE1 ARG 99 HD3 -0.01 -0.05 -0.05 -0.04 3.22 3.07 1xdyE1 MET 100 H 0.18 0.74 0.38 -0.55 8.47 9.22 1xdyE1 MET 100 HA 0.11 0.17 0.80 -0.75 4.52 4.85 1xdyE1 MET 100 HB2 0.30 0.03 -0.09 -0.04 2.15 2.35 1xdyE1 MET 100 HB3 0.20 -0.11 0.13 -0.04 2.03 2.20 1xdyE1 MET 100 HG2 0.24 0.05 0.00 -0.04 2.63 2.89 1xdyE1 MET 100 HG3 0.44 0.03 -0.04 -0.04 2.56 2.95 1xdyE1 MET 100 HE3 0.03 -0.01 -0.08 -0.04 2.10 2.00 1xdyE1 ARG 101 H -0.05 0.33 0.08 -0.55 8.46 8.27 1xdyE1 ARG 101 HA -0.08 0.21 1.12 -0.75 4.34 4.84 1xdyE1 ARG 101 HB2 0.01 0.01 -0.06 -0.04 1.90 1.81 1xdyE1 ARG 101 HB3 -0.07 0.04 0.08 -0.04 1.80 1.81 1xdyE1 ARG 101 HG2 0.05 -0.07 -0.11 -0.04 1.67 1.50 1xdyE1 ARG 101 HG3 0.17 -0.04 -0.31 -0.04 1.67 1.45 1xdyE1 ARG 101 HD2 -0.02 0.19 -0.11 -0.04 3.22 3.23 1xdyE1 ARG 101 HD3 0.04 -0.03 -0.14 -0.04 3.22 3.05 1xdyE1 CYS 102 H -0.66 0.63 0.31 -0.55 8.50 8.23 1xdyE1 CYS 102 HA -0.35 -0.11 0.74 -0.75 4.58 4.11 1xdyE1 CYS 102 HB2 -1.35 0.10 0.09 -0.04 2.97 1.77 1xdyE1 CYS 102 HB3 -2.24 0.14 0.15 -0.04 2.97 0.98 1xdyE1 VAL 103 H -0.12 0.10 0.22 -0.55 8.24 7.89 1xdyE1 VAL 103 HA -0.32 0.16 0.41 -0.75 4.13 3.63 1xdyE1 VAL 103 HB 0.10 -0.09 0.15 -0.04 2.12 2.24 1xdyE1 VAL 103 HG13 -0.04 0.01 -0.10 -0.04 0.97 0.80 1xdyE1 VAL 103 HG23 -0.32 0.03 0.09 -0.04 0.95 0.71 1xdyE1 GLU 104 H -0.22 -0.02 -0.46 -0.55 8.60 7.35 1xdyE1 GLU 104 HA -0.04 0.17 0.48 -0.75 4.29 4.14 1xdyE1 GLU 104 HB2 0.06 -0.03 -0.02 -0.04 2.09 2.06 1xdyE1 GLU 104 HB3 -0.06 0.05 0.12 -0.04 1.99 2.07 1xdyE1 GLU 104 HG2 0.01 0.06 -0.02 -0.04 2.34 2.34 1xdyE1 GLU 104 HG3 -0.01 -0.13 -0.04 -0.04 2.34 2.12 1xdyE1 ALA 105 H -0.04 0.27 -0.52 -0.55 8.40 7.56 1xdyE1 ALA 105 HA 0.04 0.08 0.28 -0.75 4.34 3.99 1xdyE1 ALA 105 HB3 -0.11 0.09 0.14 -0.04 1.41 1.49 1xdyE1 TRP 106 H -0.29 0.09 -0.05 -0.55 7.97 7.16 1xdyE1 TRP 106 HA 0.02 0.24 0.99 -0.75 4.62 5.12 1xdyE1 TRP 106 HB2 -0.00 0.11 0.14 -0.04 3.23 3.44 1xdyE1 TRP 106 HB3 0.01 0.01 -0.01 -0.04 3.23 3.19 1xdyE1 TRP 106 HD1 -0.00 0.10 -0.17 -0.04 7.22 7.11 1xdyE1 TRP 106 HE1 0.02 -0.01 -0.07 -0.04 10.20 10.10 1xdyE1 TRP 106 HE3 0.04 0.13 -0.33 -0.04 7.59 7.39 1xdyE1 TRP 106 HZ2 0.04 -0.02 -0.09 -0.04 7.44 7.32 1xdyE1 TRP 106 HZ3 0.11 0.03 -0.13 -0.04 7.13 7.09 1xdyE1 TRP 106 HH2 0.12 0.07 -0.03 -0.04 7.19 7.32 1xdyE1 SER 107 H 0.33 0.67 0.39 -0.55 8.46 9.30 1xdyE1 SER 107 HA 0.06 0.19 1.10 -0.75 4.49 5.09 1xdyE1 SER 107 HB2 0.17 0.07 0.09 -0.04 3.95 4.25 1xdyE1 SER 107 HB3 0.11 -0.07 -0.20 -0.04 3.93 3.73 1xdyE1 MET 108 H 0.21 0.64 0.47 -0.55 8.47 9.24 1xdyE1 MET 108 HA 0.06 0.18 0.84 -0.75 4.52 4.84 1xdyE1 MET 108 HB2 0.24 -0.03 0.03 -0.04 2.15 2.35 1xdyE1 MET 108 HB3 0.09 0.02 0.00 -0.04 2.03 2.10 1xdyE1 MET 108 HG2 0.02 0.11 0.06 -0.04 2.63 2.78 1xdyE1 MET 108 HG3 0.55 -0.07 -0.37 -0.04 2.56 2.62 1xdyE1 MET 108 HE3 0.01 0.04 -0.11 -0.04 2.10 1.99 1xdyE1 VAL 109 H 0.18 0.25 0.16 -0.55 8.24 8.28 1xdyE1 VAL 109 HA 0.14 0.26 0.84 -0.75 4.13 4.61 1xdyE1 VAL 109 HB 0.25 0.05 0.15 -0.04 2.12 2.53 1xdyE1 VAL 109 HG13 0.06 -0.01 -0.36 -0.04 0.97 0.62 1xdyE1 VAL 109 HG23 0.20 -0.02 -0.21 -0.04 0.95 0.88 1xdyE1 VAL 110 H -0.08 0.79 0.22 -0.55 8.24 8.61 1xdyE1 VAL 110 HA -0.43 0.21 1.04 -0.75 4.13 4.20 1xdyE1 VAL 110 HB -1.08 0.02 0.04 -0.04 2.12 1.06 1xdyE1 VAL 110 HG13 -1.88 -0.00 -0.18 -0.04 0.97 -1.13 1xdyE1 VAL 110 HG23 -0.19 -0.00 -0.27 -0.04 0.95 0.45 1xdyE1 PRO 111 HA -0.32 0.26 0.66 -0.51 4.44 4.52 1xdyE1 PRO 111 HB2 -0.36 -0.01 0.13 -0.04 2.28 1.99 1xdyE1 PRO 111 HB3 -0.30 0.05 0.05 -0.04 2.02 1.77 1xdyE1 PRO 111 HG2 -1.15 -0.20 0.25 -0.04 2.03 0.88 1xdyE1 PRO 111 HG3 -1.05 0.05 0.12 -0.04 2.03 1.10 1xdyE1 PRO 111 HD2 -0.92 0.11 0.23 -0.04 3.68 3.06 1xdyE1 PRO 111 HD3 -0.52 0.17 0.13 -0.04 3.65 3.39 1xdyE1 TRP 112 H -0.35 0.54 0.23 -0.55 7.97 7.85 1xdyE1 TRP 112 HA -0.21 0.10 0.62 -0.75 4.62 4.37 1xdyE1 TRP 112 HB2 -0.34 0.01 0.03 -0.04 3.23 2.88 1xdyE1 TRP 112 HB3 -0.22 0.01 0.03 -0.04 3.23 3.00 1xdyE1 TRP 112 HD1 -0.14 0.00 0.02 -0.04 7.22 7.06 1xdyE1 TRP 112 HE1 0.04 -0.01 -0.10 -0.04 10.20 10.08 1xdyE1 TRP 112 HE3 -0.13 0.13 0.01 -0.04 7.59 7.57 1xdyE1 TRP 112 HZ2 -0.01 -0.04 -0.07 -0.04 7.44 7.28 1xdyE1 TRP 112 HZ3 -0.06 0.02 -0.11 -0.04 7.13 6.94 1xdyE1 TRP 112 HH2 -0.01 0.03 -0.05 -0.04 7.19 7.12 1xdyE1 ILE 113 H 0.06 0.54 0.22 -0.55 8.25 8.52 1xdyE1 ILE 113 HA -0.16 0.40 0.90 -0.75 4.18 4.56 1xdyE1 ILE 113 HB -0.16 -0.12 -0.17 -0.04 1.89 1.41 1xdyE1 ILE 113 HG12 -0.72 0.07 -0.28 -0.04 1.49 0.52 1xdyE1 ILE 113 HG13 -0.36 -0.02 -0.67 -0.04 1.21 0.11 1xdyE1 ILE 113 HG23 -0.14 0.01 -0.33 -0.04 0.93 0.43 1xdyE1 ILE 113 HD13 -0.85 -0.03 -0.32 -0.04 0.88 -0.36 1xdyE1 GLY 114 H -0.07 0.61 0.29 -0.55 8.43 8.72 1xdyE1 GLY 114 HA2 -0.10 0.04 0.47 -0.51 4.01 3.91 1xdyE1 GLY 114 HA3 -0.26 0.18 0.50 -0.51 4.01 3.92 1xdyE1 PHE 115 H -0.74 0.61 0.28 -0.55 8.34 7.94 1xdyE1 PHE 115 HA -0.07 0.18 0.87 -0.75 4.62 4.85 1xdyE1 PHE 115 HB2 -0.18 -0.01 0.03 -0.04 3.15 2.95 1xdyE1 PHE 115 HB3 -0.01 0.16 -0.15 -0.04 3.06 3.02 1xdyE1 PHE 115 HD2 -0.23 0.09 -0.23 -0.04 7.28 6.87 1xdyE1 PHE 115 HE2 -0.15 0.09 0.00 -0.04 7.38 7.28 1xdyE1 PHE 115 HZ 0.02 -0.04 -0.06 -0.04 7.32 7.20 1xdyE1 PRO 116 HA -0.17 0.25 0.62 -0.51 4.44 4.63 1xdyE1 PRO 116 HB2 -0.77 -0.11 0.04 -0.04 2.28 1.39 1xdyE1 PRO 116 HB3 -0.09 0.23 0.12 -0.04 2.02 2.24 1xdyE1 PRO 116 HG2 -0.30 -0.08 0.13 -0.04 2.03 1.74 1xdyE1 PRO 116 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 1xdyE1 PRO 116 HD2 0.06 0.16 0.26 -0.04 3.68 4.12 1xdyE1 PRO 116 HD3 0.00 0.16 0.12 -0.04 3.65 3.89 1xdyE1 LEU 117 H -0.13 0.64 0.32 -0.55 8.37 8.66 1xdyE1 LEU 117 HA -0.05 0.01 0.44 -0.75 4.35 4.00 1xdyE1 LEU 117 HB2 -0.06 -0.05 -0.01 -0.04 1.64 1.47 1xdyE1 LEU 117 HB3 0.02 0.28 0.13 -0.04 1.64 2.02 1xdyE1 LEU 117 HG 0.09 -0.01 -0.22 -0.04 1.64 1.46 1xdyE1 LEU 117 HD13 0.09 -0.04 -0.01 -0.04 0.93 0.94 1xdyE1 LEU 117 HD23 0.22 0.01 -0.06 -0.04 0.89 1.02 1xdyE1 HIS 118 H -0.10 0.24 -0.22 -0.55 8.41 7.79 1xdyE1 HIS 118 HA 0.03 0.02 0.28 -0.75 4.63 4.21 1xdyE1 HIS 118 HB2 0.02 -0.04 0.05 -0.04 3.26 3.25 1xdyE1 HIS 118 HB3 0.03 0.18 0.07 -0.04 3.20 3.44 1xdyE1 HIS 118 HD2 0.02 0.12 -0.21 -0.04 6.97 6.86 1xdyE1 HIS 118 HE1 0.05 -0.02 -0.04 -0.04 7.75 7.69 1xdyE1 LYS 119 H -0.40 0.41 -0.45 -0.55 8.42 7.42 1xdyE1 LYS 119 HA 0.10 0.04 0.42 -0.75 4.32 4.12 1xdyE1 LYS 119 HB2 -0.37 0.21 0.07 -0.04 1.87 1.74 1xdyE1 LYS 119 HB3 -0.15 -0.01 -0.02 -0.04 1.79 1.57 1xdyE1 LYS 119 HG2 0.11 -0.04 0.01 -0.04 1.46 1.50 1xdyE1 LYS 119 HG3 -0.28 -0.03 0.02 -0.04 1.46 1.13 1xdyE1 LYS 119 HD2 -0.02 0.07 0.04 -0.04 1.69 1.74 1xdyE1 LYS 119 HD3 0.12 -0.01 0.03 -0.04 1.68 1.78 1xdyE1 LYS 119 HE2 0.14 -0.05 0.02 -0.04 2.99 3.06 1xdyE1 LYS 119 HE3 0.11 -0.02 0.03 -0.04 2.99 3.07 1xdyE1 LEU 120 H -0.19 0.31 -0.13 -0.55 8.37 7.81 1xdyE1 LEU 120 HA 0.05 0.08 0.46 -0.75 4.35 4.19 1xdyE1 LEU 120 HB2 -0.12 0.03 0.05 -0.04 1.64 1.55 1xdyE1 LEU 120 HB3 0.05 0.06 0.05 -0.04 1.64 1.75 1xdyE1 LEU 120 HG 0.24 -0.01 -0.05 -0.04 1.64 1.78 1xdyE1 LEU 120 HD13 0.26 0.00 -0.10 -0.04 0.93 1.04 1xdyE1 LEU 120 HD23 0.13 -0.02 -0.18 -0.04 0.89 0.78 1xdyE1 LEU 121 H 0.04 0.51 -0.09 -0.55 8.37 8.28 1xdyE1 LEU 121 HA 0.06 0.03 0.37 -0.75 4.35 4.05 1xdyE1 LEU 121 HB2 0.08 0.07 -0.02 -0.04 1.64 1.72 1xdyE1 LEU 121 HB3 0.05 -0.03 -0.06 -0.04 1.64 1.57 1xdyE1 LEU 121 HG 0.07 0.09 -0.10 -0.04 1.64 1.66 1xdyE1 LEU 121 HD13 0.07 -0.01 -0.21 -0.04 0.93 0.74 1xdyE1 LEU 121 HD23 0.02 -0.01 -0.14 -0.04 0.89 0.72 1xdyE1 ALA 122 H 0.08 0.43 -0.42 -0.55 8.40 7.94 1xdyE1 ALA 122 HA 0.06 -0.00 0.43 -0.75 4.34 4.08 1xdyE1 ALA 122 HB3 0.10 0.04 0.10 -0.04 1.41 1.61 1xdyE1 LEU 123 H 0.11 0.33 -0.29 -0.55 8.37 7.98 1xdyE1 LEU 123 HA 0.07 -0.01 0.33 -0.75 4.35 3.99 1xdyE1 LEU 123 HB2 0.15 0.22 0.11 -0.04 1.64 2.09 1xdyE1 LEU 123 HB3 0.09 -0.04 -0.04 -0.04 1.64 1.60 1xdyE1 LEU 123 HG 0.30 0.20 0.11 -0.04 1.64 2.20 1xdyE1 LEU 123 HD13 0.05 -0.02 -0.02 -0.04 0.93 0.91 1xdyE1 LEU 123 HD23 0.07 -0.03 0.01 -0.04 0.89 0.89 1xdyE1 ALA 124 H 0.07 0.22 -0.39 -0.55 8.40 7.75 1xdyE1 ALA 124 HA 0.04 0.34 0.66 -0.75 4.34 4.63 1xdyE1 ALA 124 HB3 0.04 -0.04 -0.07 -0.04 1.41 1.30 1xdyE1 GLU 125 H 0.05 0.36 -0.36 -0.55 8.60 8.10 1xdyE1 GLU 125 HA 0.03 0.07 0.39 -0.75 4.29 4.03 1xdyE1 GLU 125 HB2 0.02 -0.01 -0.15 -0.04 2.09 1.92 1xdyE1 GLU 125 HB3 0.02 -0.09 0.05 -0.04 1.99 1.93 1xdyE1 GLU 125 HG2 0.03 -0.06 0.02 -0.04 2.34 2.29 1xdyE1 GLU 125 HG3 0.04 0.34 -0.11 -0.04 2.34 2.56 1xdyE1 PRO 126 HA 0.02 0.11 0.60 -0.51 4.44 4.66 1xdyE1 PRO 126 HB2 0.02 0.07 0.02 -0.04 2.28 2.35 1xdyE1 PRO 126 HB3 0.02 -0.02 0.06 -0.04 2.02 2.04 1xdyE1 PRO 126 HG2 0.02 -0.00 0.07 -0.04 2.03 2.08 1xdyE1 PRO 126 HG3 0.03 -0.01 -0.02 -0.04 2.03 1.99 1xdyE1 PRO 126 HD2 0.03 0.06 0.17 -0.04 3.68 3.91 1xdyE1 PRO 126 HD3 0.04 0.30 0.08 -0.04 3.65 4.02 1xdyE1 THR 127 H 0.02 0.25 0.08 -0.55 8.28 8.08 1xdyE1 THR 127 HA 0.01 0.14 0.42 -0.75 4.39 4.21 1xdyE1 THR 127 HB 0.01 -0.05 0.11 -0.04 4.32 4.35 1xdyE1 THR 127 HG23 0.01 0.05 -0.21 -0.04 1.22 1.03 1xdyE1 SER 128 H 0.01 0.13 0.14 -0.55 8.46 8.19 1xdyE1 SER 128 HA 0.01 0.19 0.35 -0.75 4.49 4.29 1xdyE1 SER 128 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 1xdyE1 SER 128 HB3 0.01 0.02 0.12 -0.04 3.93 4.03 1xdyE1 ASN 129 H 0.01 -0.02 -0.48 -0.55 8.53 7.49 1xdyE1 ASN 129 HA 0.02 0.16 0.60 -0.75 4.76 4.79 1xdyE1 ASN 129 HB2 0.02 -0.02 -0.05 -0.04 2.88 2.78 1xdyE1 ASN 129 HB3 0.02 -0.02 0.03 -0.04 2.79 2.78 1xdyE1 ASN 129 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 1xdyE1 ASN 129 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 1xdyE1 ALA 130 H 0.02 0.36 -0.32 -0.55 8.40 7.91 1xdyE1 ALA 130 HA 0.04 0.03 0.42 -0.75 4.34 4.07 1xdyE1 ALA 130 HB3 0.02 0.06 0.07 -0.04 1.41 1.52 1xdyE1 LYS 131 H 0.08 0.59 0.50 -0.55 8.42 9.04 1xdyE1 LYS 131 HA -0.09 0.14 1.00 -0.75 4.32 4.61 1xdyE1 LYS 131 HB2 0.15 0.25 0.19 -0.04 1.87 2.42 1xdyE1 LYS 131 HB3 -0.23 -0.14 0.13 -0.04 1.79 1.51 1xdyE1 LYS 131 HG2 -0.02 0.01 -0.11 -0.04 1.46 1.30 1xdyE1 LYS 131 HG3 0.03 0.17 -0.19 -0.04 1.46 1.43 1xdyE1 LYS 131 HD2 0.09 0.08 0.08 -0.04 1.69 1.90 1xdyE1 LYS 131 HD3 0.03 -0.09 0.05 -0.04 1.68 1.62 1xdyE1 LYS 131 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1xdyE1 LYS 131 HE3 0.03 0.03 0.01 -0.04 2.99 3.01 1xdyE1 TYR 132 H 0.16 0.37 0.33 -0.55 8.29 8.61 1xdyE1 TYR 132 HA 0.10 0.07 0.95 -0.75 4.56 4.92 1xdyE1 TYR 132 HB2 0.03 0.02 -0.15 -0.04 3.06 2.92 1xdyE1 TYR 132 HB3 0.11 0.09 -0.01 -0.04 2.98 3.14 1xdyE1 TYR 132 HD2 0.11 0.08 -0.38 -0.04 7.15 6.92 1xdyE1 TYR 132 HE2 -0.11 0.03 -0.04 -0.04 6.85 6.68 1xdyE1 VAL 133 H 0.21 0.72 0.26 -0.55 8.24 8.88 1xdyE1 VAL 133 HA -0.07 0.20 0.90 -0.75 4.13 4.40 1xdyE1 VAL 133 HB -0.03 -0.06 0.05 -0.04 2.12 2.04 1xdyE1 VAL 133 HG13 -0.55 0.01 -0.21 -0.04 0.97 0.19 1xdyE1 VAL 133 HG23 0.03 -0.00 -0.25 -0.04 0.95 0.69 1xdyE1 ALA 134 H -0.15 0.72 0.33 -0.55 8.40 8.75 1xdyE1 ALA 134 HA 0.04 0.24 1.14 -0.75 4.34 5.01 1xdyE1 ALA 134 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.45 1xdyE1 PHE 135 H 0.28 0.87 0.43 -0.55 8.34 9.36 1xdyE1 PHE 135 HA 0.06 0.34 1.12 -0.75 4.62 5.38 1xdyE1 PHE 135 HB2 0.06 -0.10 0.03 -0.04 3.15 3.09 1xdyE1 PHE 135 HB3 0.05 0.04 0.00 -0.04 3.06 3.11 1xdyE1 PHE 135 HD2 0.02 0.05 -0.20 -0.04 7.28 7.11 1xdyE1 PHE 135 HE2 -0.00 -0.02 -0.15 -0.04 7.38 7.16 1xdyE1 PHE 135 HZ -0.01 -0.01 -0.13 -0.04 7.32 7.13 1xdyE1 GLU 136 H 0.21 0.45 0.32 -0.55 8.60 9.03 1xdyE1 GLU 136 HA 0.19 0.29 1.10 -0.75 4.29 5.10 1xdyE1 GLU 136 HB2 0.09 -0.03 -0.16 -0.04 2.09 1.95 1xdyE1 GLU 136 HB3 0.10 -0.12 0.08 -0.04 1.99 2.01 1xdyE1 GLU 136 HG2 0.13 0.29 -0.17 -0.04 2.34 2.55 1xdyE1 GLU 136 HG3 0.10 0.08 0.00 -0.04 2.34 2.49 1xdyE1 THR 137 H 0.23 0.58 0.19 -0.55 8.28 8.73 1xdyE1 THR 137 HA 0.23 0.24 0.55 -0.75 4.39 4.66 1xdyE1 THR 137 HB 0.29 -0.21 0.14 -0.04 4.32 4.50 1xdyE1 THR 137 HG23 0.28 0.10 0.05 -0.04 1.22 1.60 1xdyE1 ILE 138 H 0.32 0.51 0.30 -0.55 8.25 8.83 1xdyE1 ILE 138 HA 0.09 0.02 0.41 -0.75 4.18 3.94 1xdyE1 ILE 138 HB 0.12 0.11 0.12 -0.04 1.89 2.20 1xdyE1 ILE 138 HG12 -0.01 -0.06 -0.27 -0.04 1.49 1.11 1xdyE1 ILE 138 HG13 -0.16 -0.02 0.05 -0.04 1.21 1.04 1xdyE1 ILE 138 HG23 0.31 -0.01 -0.08 -0.04 0.93 1.11 1xdyE1 ILE 138 HD13 -0.23 0.00 -0.05 -0.04 0.88 0.56 1xdyE1 TYR 139 H 0.13 0.19 0.14 -0.55 8.29 8.19 1xdyE1 TYR 139 HA 0.02 0.12 0.92 -0.75 4.56 4.87 1xdyE1 TYR 139 HB2 0.05 0.07 0.03 -0.04 3.06 3.17 1xdyE1 TYR 139 HB3 0.01 -0.01 0.21 -0.04 2.98 3.14 1xdyE1 TYR 139 HD2 0.03 -0.03 -0.01 -0.04 7.15 7.10 1xdyE1 TYR 139 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 1xdyE1 ALA 140 H -0.27 0.20 -0.11 -0.55 8.40 7.68 1xdyE1 ALA 140 HA -0.29 0.20 0.78 -0.75 4.34 4.27 1xdyE1 ALA 140 HB3 -0.08 0.03 -0.02 -0.04 1.41 1.31 1xdyE1 PRO 141 HA -0.29 0.12 0.39 -0.51 4.44 4.14 1xdyE1 PRO 141 HB2 -0.14 0.05 -0.06 -0.04 2.28 2.09 1xdyE1 PRO 141 HB3 -0.27 0.15 0.10 -0.04 2.02 1.97 1xdyE1 PRO 141 HG2 -0.21 -0.03 0.03 -0.04 2.03 1.78 1xdyE1 PRO 141 HG3 -0.25 0.08 0.03 -0.04 2.03 1.85 1xdyE1 PRO 141 HD2 -0.62 0.20 0.01 -0.04 3.68 3.23 1xdyE1 PRO 141 HD3 -2.02 0.12 -0.07 -0.04 3.65 1.65 1xdyE1 GLU 142 H -0.16 0.10 -0.35 -0.55 8.60 7.64 1xdyE1 GLU 142 HA -0.07 0.13 0.40 -0.75 4.29 4.00 1xdyE1 GLU 142 HB2 -0.06 0.00 -0.01 -0.04 2.09 1.98 1xdyE1 GLU 142 HB3 -0.04 0.03 0.10 -0.04 1.99 2.04 1xdyE1 GLU 142 HG2 -0.04 0.03 -0.04 -0.04 2.34 2.25 1xdyE1 GLU 142 HG3 -0.07 -0.06 -0.04 -0.04 2.34 2.13 1xdyE1 GLN 143 H -0.12 0.36 -0.41 -0.55 8.47 7.76 1xdyE1 GLN 143 HA -0.00 0.19 0.82 -0.75 4.36 4.61 1xdyE1 GLN 143 HB2 0.00 -0.01 -0.03 -0.04 2.15 2.07 1xdyE1 GLN 143 HB3 0.07 0.04 -0.10 -0.04 2.02 1.99 1xdyE1 GLN 143 HG2 0.02 0.14 -0.01 -0.04 2.40 2.51 1xdyE1 GLN 143 HG3 -0.02 -0.09 -0.61 -0.04 2.39 1.64 1xdyE1 GLN 143 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.90 1xdyE1 GLN 143 HE22 -0.03 -0.10 -0.13 -0.04 7.69 7.38 1xdyE1 MET 144 H -0.18 0.16 -0.03 -0.55 8.47 7.87 1xdyE1 MET 144 HA -0.36 0.28 0.97 -0.75 4.52 4.67 1xdyE1 MET 144 HB2 -0.39 -0.11 0.08 -0.04 2.15 1.69 1xdyE1 MET 144 HB3 -0.68 0.08 0.08 -0.04 2.03 1.47 1xdyE1 MET 144 HG2 -1.05 0.06 -0.18 -0.04 2.63 1.42 1xdyE1 MET 144 HG3 -0.22 -0.01 -0.29 -0.04 2.56 2.00 1xdyE1 MET 144 HE3 -0.01 0.02 -0.16 -0.04 2.10 1.91 1xdyE1 PRO 145 HA -0.09 0.06 0.28 -0.51 4.44 4.18 1xdyE1 PRO 145 HB2 -0.04 -0.06 -0.12 -0.04 2.28 2.02 1xdyE1 PRO 145 HB3 -0.02 0.03 0.03 -0.04 2.02 2.01 1xdyE1 PRO 145 HG2 -0.04 -0.03 -0.03 -0.04 2.03 1.89 1xdyE1 PRO 145 HG3 0.05 0.07 0.01 -0.04 2.03 2.12 1xdyE1 PRO 145 HD2 -0.01 0.20 0.26 -0.04 3.68 4.09 1xdyE1 PRO 145 HD3 0.01 0.16 -0.04 -0.04 3.65 3.74 1xdyE1 GLY 146 H -0.28 0.66 -0.40 -0.55 8.43 7.87 1xdyE1 GLY 146 HA2 -0.11 -0.11 0.24 -0.51 4.01 3.52 1xdyE1 GLY 146 HA3 -0.24 0.18 0.20 -0.51 4.01 3.64 1xdyE1 GLN 147 H -0.35 0.68 -0.15 -0.55 8.47 8.10 1xdyE1 GLN 147 HA -0.28 0.10 0.54 -0.75 4.36 3.96 1xdyE1 GLN 147 HB2 -0.29 0.07 0.10 -0.04 2.15 1.99 1xdyE1 GLN 147 HB3 -0.11 -0.04 0.16 -0.04 2.02 1.99 1xdyE1 GLN 147 HG2 -1.01 -0.02 -0.07 -0.04 2.40 1.26 1xdyE1 GLN 147 HG3 -0.57 0.04 0.02 -0.04 2.39 1.83 1xdyE1 GLN 147 HE21 0.12 0.22 0.16 -0.04 6.97 7.43 1xdyE1 GLN 147 HE22 -0.04 -0.07 0.01 -0.04 7.69 7.55 1xdyE1 GLN 148 H -0.08 0.18 -0.70 -0.55 8.47 7.32 1xdyE1 GLN 148 HA -0.00 0.15 0.76 -0.75 4.36 4.51 1xdyE1 GLN 148 HB2 -0.05 0.10 -0.04 -0.04 2.15 2.12 1xdyE1 GLN 148 HB3 -0.02 -0.09 0.10 -0.04 2.02 1.97 1xdyE1 GLN 148 HG2 -0.04 0.01 -0.08 -0.04 2.40 2.25 1xdyE1 GLN 148 HG3 -0.10 0.04 -0.46 -0.04 2.39 1.82 1xdyE1 GLN 148 HE21 -0.04 -0.04 -0.12 -0.04 6.97 6.73 1xdyE1 GLN 148 HE22 -0.04 -0.04 -0.11 -0.04 7.69 7.46 1xdyE1 ASP 149 H -0.01 0.26 0.00 -0.55 8.40 8.11 1xdyE1 ASP 149 HA 0.04 0.18 0.94 -0.75 4.63 5.03 1xdyE1 ASP 149 HB2 0.02 0.16 -0.07 -0.04 2.71 2.78 1xdyE1 ASP 149 HB3 0.01 -0.02 0.19 -0.04 2.70 2.85 1xdyE1 ARG 150 H 0.06 0.24 0.06 -0.55 8.46 8.27 1xdyE1 ARG 150 HA 0.06 0.14 0.30 -0.75 4.34 4.09 1xdyE1 ARG 150 HB2 0.08 -0.04 0.07 -0.04 1.90 1.97 1xdyE1 ARG 150 HB3 0.06 0.07 0.02 -0.04 1.80 1.91 1xdyE1 ARG 150 HG2 0.05 -0.02 0.04 -0.04 1.67 1.70 1xdyE1 ARG 150 HG3 0.04 0.02 0.02 -0.04 1.67 1.71 1xdyE1 ARG 150 HD2 0.05 0.02 -0.04 -0.04 3.22 3.20 1xdyE1 ARG 150 HD3 0.03 0.03 -0.04 -0.04 3.22 3.21 1xdyE1 PHE 151 H 0.17 0.02 -0.31 -0.55 8.34 7.67 1xdyE1 PHE 151 HA 0.01 0.25 0.78 -0.75 4.62 4.91 1xdyE1 PHE 151 HB2 0.01 0.02 0.01 -0.04 3.15 3.15 1xdyE1 PHE 151 HB3 0.00 -0.03 0.04 -0.04 3.06 3.03 1xdyE1 PHE 151 HD2 0.00 0.00 -0.11 -0.04 7.28 7.14 1xdyE1 PHE 151 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1xdyE1 PHE 151 HZ 0.01 0.01 -0.01 -0.04 7.32 7.29 1xdyE1 ILE 152 H 0.08 0.06 -0.02 -0.55 8.25 7.82 1xdyE1 ILE 152 HA -0.10 0.01 0.51 -0.75 4.18 3.84 1xdyE1 ILE 152 HB -0.00 0.09 0.13 -0.04 1.89 2.07 1xdyE1 ILE 152 HG12 0.11 -0.08 0.06 -0.04 1.49 1.53 1xdyE1 ILE 152 HG13 0.04 0.08 -0.00 -0.04 1.21 1.28 1xdyE1 ILE 152 HG23 -0.04 0.00 -0.20 -0.04 0.93 0.65 1xdyE1 ILE 152 HD13 0.10 0.00 0.00 -0.04 0.88 0.95 1xdyE1 GLY 153 H -0.02 0.65 -0.06 -0.55 8.43 8.46 1xdyE1 GLY 153 HA2 0.03 0.22 0.48 -0.51 4.01 4.23 1xdyE1 GLY 153 HA3 0.14 0.26 0.34 -0.51 4.01 4.24 1xdyE1 GLY 154 H -0.25 0.33 -0.84 -0.55 8.43 7.12 1xdyE1 GLY 154 HA2 -0.25 0.06 0.31 -0.51 4.01 3.62 1xdyE1 GLY 154 HA3 -0.02 -0.01 0.33 -0.51 4.01 3.81 1xdyE1 GLY 155 H -0.01 0.10 -0.54 -0.55 8.43 7.44 1xdyE1 GLY 155 HA2 -0.01 -0.02 0.31 -0.51 4.01 3.77 1xdyE1 GLY 155 HA3 -0.04 0.02 0.42 -0.51 4.01 3.90 1xdyE1 LEU 156 H -0.11 0.31 -0.35 -0.55 8.37 7.67 1xdyE1 LEU 156 HA -0.43 0.06 0.40 -0.75 4.35 3.62 1xdyE1 LEU 156 HB2 -0.85 0.00 -0.11 -0.04 1.64 0.64 1xdyE1 LEU 156 HB3 -0.76 -0.01 -0.08 -0.04 1.64 0.75 1xdyE1 LEU 156 HG -0.15 0.12 -0.07 -0.04 1.64 1.50 1xdyE1 LEU 156 HD13 -0.27 -0.04 -0.08 -0.04 0.93 0.50 1xdyE1 LEU 156 HD23 -1.29 0.00 -0.10 -0.04 0.89 -0.54 1xdyE1 LYS 157 H -0.41 0.13 0.11 -0.55 8.42 7.70 1xdyE1 LYS 157 HA -0.16 0.09 0.64 -0.75 4.32 4.14 1xdyE1 LYS 157 HB2 -0.16 0.01 0.06 -0.04 1.87 1.74 1xdyE1 LYS 157 HB3 -0.22 -0.05 0.13 -0.04 1.79 1.61 1xdyE1 LYS 157 HG2 -0.11 0.14 -0.28 -0.04 1.46 1.17 1xdyE1 LYS 157 HG3 -0.09 -0.02 -0.01 -0.04 1.46 1.30 1xdyE1 LYS 157 HD2 -0.09 -0.03 -0.03 -0.04 1.69 1.50 1xdyE1 LYS 157 HD3 -0.11 -0.03 -0.07 -0.04 1.68 1.43 1xdyE1 LYS 157 HE2 -0.08 0.08 -0.09 -0.04 2.99 2.85 1xdyE1 LYS 157 HE3 -0.07 -0.02 -0.04 -0.04 2.99 2.82 1xdyE1 TYR 158 H 0.04 0.15 0.07 -0.55 8.29 8.00 1xdyE1 TYR 158 HA 0.03 0.10 0.51 -0.75 4.56 4.44 1xdyE1 TYR 158 HB2 0.13 0.03 0.02 -0.04 3.06 3.20 1xdyE1 TYR 158 HB3 0.20 -0.01 0.03 -0.04 2.98 3.15 1xdyE1 TYR 158 HD2 0.09 -0.04 -0.08 -0.04 7.15 7.08 1xdyE1 TYR 158 HE2 0.11 -0.03 -0.13 -0.04 6.85 6.76 1xdyE1 PRO 159 HA 0.43 -0.06 0.35 -0.51 4.44 4.65 1xdyE1 PRO 159 HB2 0.21 0.26 -0.01 -0.04 2.28 2.69 1xdyE1 PRO 159 HB3 0.29 -0.03 -0.06 -0.04 2.02 2.19 1xdyE1 PRO 159 HG2 0.05 0.02 0.03 -0.04 2.03 2.09 1xdyE1 PRO 159 HG3 0.04 0.01 0.04 -0.04 2.03 2.07 1xdyE1 PRO 159 HD2 -0.11 0.11 0.47 -0.04 3.68 4.10 1xdyE1 PRO 159 HD3 -0.27 0.02 0.00 -0.04 3.65 3.36 1xdyE1 TYR 160 H 0.46 0.10 0.12 -0.55 8.29 8.41 1xdyE1 TYR 160 HA -0.03 0.06 0.50 -0.75 4.56 4.34 1xdyE1 TYR 160 HB2 0.24 -0.03 0.13 -0.04 3.06 3.36 1xdyE1 TYR 160 HB3 0.15 0.01 0.09 -0.04 2.98 3.19 1xdyE1 TYR 160 HD2 0.08 -0.01 -0.15 -0.04 7.15 7.03 1xdyE1 TYR 160 HE2 0.12 0.04 -0.04 -0.04 6.85 6.93 1xdyE1 VAL 161 H -0.26 0.10 0.35 -0.55 8.24 7.88 1xdyE1 VAL 161 HA 0.18 0.32 1.04 -0.75 4.13 4.92 1xdyE1 VAL 161 HB 0.03 0.13 -0.21 -0.04 2.12 2.03 1xdyE1 VAL 161 HG13 -0.06 -0.03 -0.16 -0.04 0.97 0.67 1xdyE1 VAL 161 HG23 0.07 0.03 0.07 -0.04 0.95 1.08 1xdyE1 GLU 162 H 0.22 0.67 0.45 -0.55 8.60 9.38 1xdyE1 GLU 162 HA 0.10 0.01 0.84 -0.75 4.29 4.50 1xdyE1 GLU 162 HB2 0.17 -0.06 -0.04 -0.04 2.09 2.13 1xdyE1 GLU 162 HB3 0.08 0.07 0.10 -0.04 1.99 2.20 1xdyE1 GLU 162 HG2 0.28 -0.03 0.00 -0.04 2.34 2.55 1xdyE1 GLU 162 HG3 0.15 0.14 0.11 -0.04 2.34 2.69 1xdyE1 GLY 163 H 0.05 0.25 0.26 -0.55 8.43 8.44 1xdyE1 GLY 163 HA2 0.34 0.28 0.96 -0.51 4.01 5.08 1xdyE1 GLY 163 HA3 0.30 0.03 0.33 -0.51 4.01 4.17 1xdyE1 LEU 164 H 0.32 0.59 0.40 -0.55 8.37 9.13 1xdyE1 LEU 164 HA 0.09 0.18 0.87 -0.75 4.35 4.74 1xdyE1 LEU 164 HB2 0.32 -0.02 0.03 -0.04 1.64 1.92 1xdyE1 LEU 164 HB3 0.20 -0.03 0.07 -0.04 1.64 1.84 1xdyE1 LEU 164 HG 0.10 0.01 -0.35 -0.04 1.64 1.35 1xdyE1 LEU 164 HD13 0.07 -0.00 -0.17 -0.04 0.93 0.78 1xdyE1 LEU 164 HD23 -0.12 0.02 0.03 -0.04 0.89 0.78 1xdyE1 ARG 165 H 0.35 0.11 0.19 -0.55 8.46 8.56 1xdyE1 ARG 165 HA -0.10 0.23 0.70 -0.75 4.34 4.41 1xdyE1 ARG 165 HB2 0.42 0.02 0.18 -0.04 1.90 2.48 1xdyE1 ARG 165 HB3 0.15 -0.19 0.08 -0.04 1.80 1.80 1xdyE1 ARG 165 HG2 -0.14 0.01 0.18 -0.04 1.67 1.67 1xdyE1 ARG 165 HG3 -0.41 0.08 0.15 -0.04 1.67 1.45 1xdyE1 ARG 165 HD2 0.11 0.04 0.06 -0.04 3.22 3.38 1xdyE1 ARG 165 HD3 0.49 -0.01 0.04 -0.04 3.22 3.70 1xdyE1 LEU 166 H -0.15 0.88 0.24 -0.55 8.37 8.80 1xdyE1 LEU 166 HA 0.05 0.04 0.20 -0.75 4.35 3.89 1xdyE1 LEU 166 HB2 -0.02 -0.03 -0.35 -0.04 1.64 1.19 1xdyE1 LEU 166 HB3 -0.04 0.01 0.05 -0.04 1.64 1.62 1xdyE1 LEU 166 HG 0.02 -0.05 -0.30 -0.04 1.64 1.27 1xdyE1 LEU 166 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 1xdyE1 LEU 166 HD23 0.00 0.04 -0.10 -0.04 0.89 0.79 1xdyE1 ASP 167 H -0.00 0.14 -0.11 -0.55 8.40 7.88 1xdyE1 ASP 167 HA 0.03 0.12 0.32 -0.75 4.63 4.35 1xdyE1 ASP 167 HB2 -0.03 0.05 -0.01 -0.04 2.71 2.68 1xdyE1 ASP 167 HB3 -0.02 0.05 0.06 -0.04 2.70 2.76 1xdyE1 GLU 168 H 0.14 0.09 -0.36 -0.55 8.60 7.92 1xdyE1 GLU 168 HA 0.26 0.06 0.46 -0.75 4.29 4.32 1xdyE1 GLU 168 HB2 0.26 0.06 0.12 -0.04 2.09 2.48 1xdyE1 GLU 168 HB3 0.44 0.03 0.03 -0.04 1.99 2.45 1xdyE1 GLU 168 HG2 0.33 0.04 0.01 -0.04 2.34 2.68 1xdyE1 GLU 168 HG3 0.26 -0.07 0.05 -0.04 2.34 2.54 1xdyE1 ALA 169 H 0.17 0.47 -0.18 -0.55 8.40 8.31 1xdyE1 ALA 169 HA 0.16 0.01 0.33 -0.75 4.34 4.09 1xdyE1 ALA 169 HB3 0.16 0.02 -0.01 -0.04 1.41 1.55 1xdyE1 MET 170 H 0.13 0.29 -0.44 -0.55 8.47 7.90 1xdyE1 MET 170 HA 0.15 0.02 0.47 -0.75 4.52 4.40 1xdyE1 MET 170 HB2 0.06 0.04 -0.01 -0.04 2.15 2.19 1xdyE1 MET 170 HB3 0.05 -0.06 0.06 -0.04 2.03 2.04 1xdyE1 MET 170 HG2 0.07 0.16 -0.09 -0.04 2.63 2.73 1xdyE1 MET 170 HG3 0.04 -0.05 -0.12 -0.04 2.56 2.38 1xdyE1 MET 170 HE3 0.04 -0.00 -0.02 -0.04 2.10 2.07 1xdyE1 HIS 171 H 0.26 0.33 -0.43 -0.55 8.41 8.02 1xdyE1 HIS 171 HA 0.01 0.09 0.50 -0.75 4.63 4.48 1xdyE1 HIS 171 HB2 0.04 0.10 0.23 -0.04 3.26 3.59 1xdyE1 HIS 171 HB3 0.23 -0.07 0.13 -0.04 3.20 3.44 1xdyE1 HIS 171 HD2 -0.26 -0.00 0.07 -0.04 6.97 6.73 1xdyE1 HIS 171 HE1 -0.09 -0.04 -0.05 -0.04 7.75 7.53 1xdyE1 PRO 172 HA 0.28 0.10 0.45 -0.51 4.44 4.76 1xdyE1 PRO 172 HB2 0.19 0.01 0.02 -0.04 2.28 2.46 1xdyE1 PRO 172 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 1xdyE1 PRO 172 HG2 -0.25 -0.00 0.07 -0.04 2.03 1.81 1xdyE1 PRO 172 HG3 -0.18 0.03 0.09 -0.04 2.03 1.93 1xdyE1 PRO 172 HD2 -1.39 0.07 0.27 -0.04 3.68 2.59 1xdyE1 PRO 172 HD3 -0.31 0.19 0.22 -0.04 3.65 3.70 1xdyE1 LEU 173 H 0.65 0.02 -0.41 -0.55 8.37 8.08 1xdyE1 LEU 173 HA -0.17 0.13 0.47 -0.75 4.35 4.02 1xdyE1 LEU 173 HB2 0.35 -0.04 0.02 -0.04 1.64 1.93 1xdyE1 LEU 173 HB3 0.26 -0.01 -0.11 -0.04 1.64 1.74 1xdyE1 LEU 173 HG -0.66 0.01 -0.01 -0.04 1.64 0.93 1xdyE1 LEU 173 HD13 -0.27 0.02 -0.07 -0.04 0.93 0.58 1xdyE1 LEU 173 HD23 -0.12 -0.02 -0.05 -0.04 0.89 0.66 1xdyE1 THR 174 H 0.23 0.25 -0.19 -0.55 8.28 8.02 1xdyE1 THR 174 HA -0.14 0.19 0.71 -0.75 4.39 4.40 1xdyE1 THR 174 HB -0.16 -0.01 0.09 -0.04 4.32 4.21 1xdyE1 THR 174 HG23 0.27 0.01 0.06 -0.04 1.22 1.53 1xdyE1 LEU 175 H -0.20 0.46 0.33 -0.55 8.37 8.40 1xdyE1 LEU 175 HA -0.22 -0.01 1.03 -0.75 4.35 4.39 1xdyE1 LEU 175 HB2 -0.24 -0.00 -0.48 -0.04 1.64 0.88 1xdyE1 LEU 175 HB3 -0.17 0.08 -0.39 -0.04 1.64 1.13 1xdyE1 LEU 175 HG -0.32 -0.02 -0.64 -0.04 1.64 0.63 1xdyE1 LEU 175 HD13 -0.24 -0.03 -0.35 -0.04 0.93 0.27 1xdyE1 LEU 175 HD23 -0.12 0.02 -0.01 -0.04 0.89 0.73 1xdyE1 MET 176 H -0.48 0.52 0.21 -0.55 8.47 8.18 1xdyE1 MET 176 HA -0.39 0.15 0.67 -0.75 4.52 4.20 1xdyE1 MET 176 HB2 -1.51 0.03 0.21 -0.04 2.15 0.84 1xdyE1 MET 176 HB3 -0.62 0.04 0.01 -0.04 2.03 1.42 1xdyE1 MET 176 HG2 -0.22 -0.09 -0.00 -0.04 2.63 2.27 1xdyE1 MET 176 HG3 -0.12 -0.02 -0.02 -0.04 2.56 2.36 1xdyE1 MET 176 HE3 -0.18 -0.00 -0.17 -0.04 2.10 1.70 1xdyE1 THR 177 H -0.40 0.74 0.38 -0.55 8.28 8.44 1xdyE1 THR 177 HA -0.28 0.07 0.59 -0.75 4.39 4.02 1xdyE1 THR 177 HB -0.47 0.01 0.01 -0.04 4.32 3.83 1xdyE1 THR 177 HG23 -0.24 -0.04 -0.06 -0.04 1.22 0.84 1xdyE1 VAL 178 H -0.13 0.70 0.55 -0.55 8.24 8.81 1xdyE1 VAL 178 HA -0.13 0.27 0.97 -0.75 4.13 4.48 1xdyE1 VAL 178 HB -0.04 -0.05 0.08 -0.04 2.12 2.08 1xdyE1 VAL 178 HG13 -0.06 0.05 -0.16 -0.04 0.97 0.76 1xdyE1 VAL 178 HG23 0.01 0.00 -0.11 -0.04 0.95 0.81 1xdyE1 GLY 179 H -0.04 0.35 0.37 -0.55 8.43 8.57 1xdyE1 GLY 179 HA2 0.01 -0.03 0.73 -0.51 4.01 4.21 1xdyE1 GLY 179 HA3 -0.02 0.02 0.17 -0.51 4.01 3.67 1xdyE1 VAL 180 H 0.01 0.90 0.16 -0.55 8.24 8.76 1xdyE1 VAL 180 HA -0.10 0.16 0.62 -0.75 4.13 4.05 1xdyE1 VAL 180 HB 0.24 0.07 -0.23 -0.04 2.12 2.16 1xdyE1 VAL 180 HG13 0.09 0.00 -0.20 -0.04 0.97 0.82 1xdyE1 VAL 180 HG23 -0.41 -0.01 -0.13 -0.04 0.95 0.36 1xdyE1 TYR 181 H -0.36 0.49 0.20 -0.55 8.29 8.06 1xdyE1 TYR 181 HA -0.09 0.02 0.39 -0.75 4.56 4.13 1xdyE1 TYR 181 HB2 -0.07 0.08 -0.20 -0.04 3.06 2.83 1xdyE1 TYR 181 HB3 -0.04 -0.01 0.27 -0.04 2.98 3.16 1xdyE1 TYR 181 HD2 -0.08 0.02 0.01 -0.04 7.15 7.06 1xdyE1 TYR 181 HE2 -0.09 0.05 0.01 -0.04 6.85 6.77 1xdyE1 GLY 182 H -0.18 0.12 -0.20 -0.55 8.43 7.62 1xdyE1 GLY 182 HA2 0.07 0.00 0.23 -0.51 4.01 3.80 1xdyE1 GLY 182 HA3 0.21 0.06 0.29 -0.51 4.01 4.06 1xdyE1 LYS 183 H 0.05 0.49 -0.68 -0.55 8.42 7.72 1xdyE1 LYS 183 HA 0.08 0.14 1.04 -0.75 4.32 4.83 1xdyE1 LYS 183 HB2 0.05 0.06 -0.00 -0.04 1.87 1.94 1xdyE1 LYS 183 HB3 0.05 0.01 0.10 -0.04 1.79 1.91 1xdyE1 LYS 183 HG2 0.07 0.07 -0.06 -0.04 1.46 1.50 1xdyE1 LYS 183 HG3 0.09 -0.04 -0.31 -0.04 1.46 1.15 1xdyE1 LYS 183 HD2 0.04 0.01 -0.00 -0.04 1.69 1.69 1xdyE1 LYS 183 HD3 0.04 -0.03 -0.00 -0.04 1.68 1.65 1xdyE1 LYS 183 HE2 0.06 -0.04 0.00 -0.04 2.99 2.97 1xdyE1 LYS 183 HE3 0.05 0.11 0.06 -0.04 2.99 3.16 1xdyE1 ALA 184 H 0.05 0.17 0.09 -0.55 8.40 8.17 1xdyE1 ALA 184 HA 0.02 0.16 0.56 -0.75 4.34 4.32 1xdyE1 ALA 184 HB3 0.04 0.01 0.09 -0.04 1.41 1.50 1xdyE1 LEU 185 H -0.00 0.45 0.16 -0.55 8.37 8.43 1xdyE1 LEU 185 HA 0.05 0.03 0.24 -0.75 4.35 3.92 1xdyE1 LEU 185 HB2 -0.04 -0.02 -0.13 -0.04 1.64 1.41 1xdyE1 LEU 185 HB3 0.00 0.03 -0.33 -0.04 1.64 1.30 1xdyE1 LEU 185 HG -0.00 -0.07 -0.73 -0.04 1.64 0.80 1xdyE1 LEU 185 HD13 -0.12 0.02 -0.52 -0.04 0.93 0.27 1xdyE1 LEU 185 HD23 0.17 -0.00 -0.28 -0.04 0.89 0.74 1xdyE1 PRO 186 HA 0.01 0.17 0.47 -0.51 4.44 4.58 1xdyE1 PRO 186 HB2 0.03 -0.14 -0.03 -0.04 2.28 2.10 1xdyE1 PRO 186 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 1xdyE1 PRO 186 HG2 0.04 0.01 -0.00 -0.04 2.03 2.03 1xdyE1 PRO 186 HG3 0.03 0.11 0.01 -0.04 2.03 2.14 1xdyE1 PRO 186 HD2 0.08 0.03 0.07 -0.04 3.68 3.82 1xdyE1 PRO 186 HD3 0.06 0.22 0.05 -0.04 3.65 3.95 1xdyE1 PRO 187 HA 0.03 0.02 0.38 -0.51 4.44 4.35 1xdyE1 PRO 187 HB2 -0.17 0.05 -0.07 -0.04 2.28 2.05 1xdyE1 PRO 187 HB3 -0.04 0.13 0.05 -0.04 2.02 2.12 1xdyE1 PRO 187 HG2 -0.09 -0.07 -0.04 -0.04 2.03 1.78 1xdyE1 PRO 187 HG3 -0.08 0.12 -0.13 -0.04 2.03 1.90 1xdyE1 PRO 187 HD2 -0.02 0.07 0.18 -0.04 3.68 3.87 1xdyE1 PRO 187 HD3 -0.02 0.19 0.14 -0.04 3.65 3.92 1xdyE1 GLN 188 H -0.00 0.15 -0.31 -0.55 8.47 7.77 1xdyE1 GLN 188 HA 0.16 0.02 0.18 -0.75 4.36 3.97 1xdyE1 GLN 188 HB2 0.08 0.08 -0.22 -0.04 2.15 2.04 1xdyE1 GLN 188 HB3 0.10 -0.07 -0.20 -0.04 2.02 1.81 1xdyE1 GLN 188 HG2 0.00 -0.04 -0.14 -0.04 2.40 2.18 1xdyE1 GLN 188 HG3 -0.06 0.08 -0.32 -0.04 2.39 2.05 1xdyE1 GLN 188 HE21 -0.00 -0.07 0.05 -0.04 6.97 6.90 1xdyE1 GLN 188 HE22 0.00 0.37 0.14 -0.04 7.69 8.16 1xdyE1 ASN 189 H 0.09 0.33 -0.58 -0.55 8.53 7.81 1xdyE1 ASN 189 HA 0.05 0.17 0.70 -0.75 4.76 4.93 1xdyE1 ASN 189 HB2 0.10 0.06 -0.08 -0.04 2.88 2.92 1xdyE1 ASN 189 HB3 0.18 -0.01 0.03 -0.04 2.79 2.95 1xdyE1 ASN 189 HD21 0.18 0.46 -0.03 -0.04 7.03 7.60 1xdyE1 ASN 189 HD22 0.31 -0.05 -0.03 -0.04 7.74 7.92 1xdyE1 GLY 190 H 0.12 0.52 -0.30 -0.55 8.43 8.23 1xdyE1 GLY 190 HA2 -0.12 0.00 0.25 -0.51 4.01 3.63 1xdyE1 GLY 190 HA3 -0.23 0.12 0.75 -0.51 4.01 4.14 1xdyE1 ALA 191 H 0.01 0.15 -0.14 -0.55 8.40 7.87 1xdyE1 ALA 191 HA -0.15 0.03 0.15 -0.75 4.34 3.62 1xdyE1 ALA 191 HB3 -0.05 0.04 -0.25 -0.04 1.41 1.10 1xdyE1 PRO 192 HA -0.20 0.05 0.34 -0.51 4.44 4.11 1xdyE1 PRO 192 HB2 -0.30 0.00 0.11 -0.04 2.28 2.05 1xdyE1 PRO 192 HB3 -0.15 0.01 0.09 -0.04 2.02 1.93 1xdyE1 PRO 192 HG2 -0.98 0.02 -0.03 -0.04 2.03 1.00 1xdyE1 PRO 192 HG3 -0.83 0.10 0.09 -0.04 2.03 1.35 1xdyE1 PRO 192 HD2 -2.10 0.09 0.39 -0.04 3.68 2.01 1xdyE1 PRO 192 HD3 -1.46 0.07 0.06 -0.04 3.65 2.28 1xdyE1 VAL 193 H -0.38 0.32 0.07 -0.55 8.24 7.70 1xdyE1 VAL 193 HA -0.19 0.32 0.98 -0.75 4.13 4.49 1xdyE1 VAL 193 HB -0.05 -0.07 -0.05 -0.04 2.12 1.91 1xdyE1 VAL 193 HG13 -0.09 0.00 -0.09 -0.04 0.97 0.75 1xdyE1 VAL 193 HG23 -0.17 0.01 -0.22 -0.04 0.95 0.53 1xdyE1 ARG 194 H -0.25 0.66 0.32 -0.55 8.46 8.65 1xdyE1 ARG 194 HA -0.23 0.16 0.91 -0.75 4.34 4.43 1xdyE1 ARG 194 HB2 -0.24 0.02 -0.31 -0.04 1.90 1.33 1xdyE1 ARG 194 HB3 -0.34 -0.04 -0.06 -0.04 1.80 1.31 1xdyE1 ARG 194 HG2 -0.34 0.02 -0.06 -0.04 1.67 1.25 1xdyE1 ARG 194 HG3 -0.31 0.23 0.03 -0.04 1.67 1.57 1xdyE1 ARG 194 HD2 -0.73 -0.10 -0.17 -0.04 3.22 2.18 1xdyE1 ARG 194 HD3 -0.58 -0.06 -0.55 -0.04 3.22 1.99 1xdyE1 LEU 195 H -0.34 0.57 0.09 -0.55 8.37 8.14 1xdyE1 LEU 195 HA -0.39 0.16 0.94 -0.75 4.35 4.31 1xdyE1 LEU 195 HB2 -0.52 -0.01 -0.03 -0.04 1.64 1.04 1xdyE1 LEU 195 HB3 -0.47 -0.05 0.08 -0.04 1.64 1.15 1xdyE1 LEU 195 HG -0.46 -0.03 -0.35 -0.04 1.64 0.75 1xdyE1 LEU 195 HD13 -0.37 0.01 -0.12 -0.04 0.93 0.40 1xdyE1 LEU 195 HD23 -0.97 0.02 -0.08 -0.04 0.89 -0.19 1xdyE1 ILE 196 H -0.41 0.40 0.19 -0.55 8.25 7.89 1xdyE1 ILE 196 HA -0.47 0.13 0.73 -0.75 4.18 3.82 1xdyE1 ILE 196 HB -0.50 0.06 0.10 -0.04 1.89 1.52 1xdyE1 ILE 196 HG12 -0.84 0.05 -0.69 -0.04 1.49 -0.03 1xdyE1 ILE 196 HG13 -1.64 -0.04 -0.14 -0.04 1.21 -0.66 1xdyE1 ILE 196 HG23 -0.27 -0.01 -0.16 -0.04 0.93 0.44 1xdyE1 ILE 196 HD13 -0.94 0.00 -0.01 -0.04 0.88 -0.11 1xdyE1 VAL 197 H -0.44 0.32 -0.13 -0.55 8.24 7.44 1xdyE1 VAL 197 HA -0.62 0.12 0.59 -0.75 4.13 3.46 1xdyE1 VAL 197 HB -0.70 0.01 0.09 -0.04 2.12 1.48 1xdyE1 VAL 197 HG13 -1.50 -0.02 -0.06 -0.04 0.97 -0.65 1xdyE1 VAL 197 HG23 -0.45 0.02 -0.29 -0.04 0.95 0.18 1xdyE1 PRO 198 HA -0.23 0.16 0.52 -0.51 4.44 4.37 1xdyE1 PRO 198 HB2 -0.63 0.03 0.04 -0.04 2.28 1.68 1xdyE1 PRO 198 HB3 -0.65 0.05 0.07 -0.04 2.02 1.45 1xdyE1 PRO 198 HG2 -0.63 -0.06 -0.04 -0.04 2.03 1.26 1xdyE1 PRO 198 HG3 -1.56 0.12 -0.01 -0.04 2.03 0.54 1xdyE1 PRO 198 HD2 -0.41 0.03 -0.02 -0.04 3.68 3.23 1xdyE1 PRO 198 HD3 -0.48 0.26 -0.12 -0.04 3.65 3.28 1xdyE1 TRP 199 H -0.25 0.07 -0.28 -0.55 7.97 6.96 1xdyE1 TRP 199 HA 0.13 0.21 0.49 -0.75 4.62 4.69 1xdyE1 TRP 199 HB2 0.19 -0.07 0.09 -0.04 3.23 3.40 1xdyE1 TRP 199 HB3 -0.01 0.00 -0.01 -0.04 3.23 3.17 1xdyE1 TRP 199 HD1 0.24 -0.11 -0.15 -0.04 7.22 7.16 1xdyE1 TRP 199 HE1 0.27 -0.01 -0.11 -0.04 10.20 10.31 1xdyE1 TRP 199 HE3 -0.36 0.00 -0.07 -0.04 7.59 7.12 1xdyE1 TRP 199 HZ2 0.05 -0.04 -0.01 -0.04 7.44 7.39 1xdyE1 TRP 199 HZ3 -0.26 -0.05 -0.09 -0.04 7.13 6.69 1xdyE1 TRP 199 HH2 -0.11 0.19 0.06 -0.04 7.19 7.28 1xdyE1 LYS 200 H -0.58 0.37 -0.28 -0.55 8.42 7.38 1xdyE1 LYS 200 HA -0.40 0.03 1.03 -0.75 4.32 4.23 1xdyE1 LYS 200 HB2 -0.71 0.06 0.03 -0.04 1.87 1.21 1xdyE1 LYS 200 HB3 -0.51 0.08 0.08 -0.04 1.79 1.40 1xdyE1 LYS 200 HG2 -0.29 0.03 -0.18 -0.04 1.46 0.98 1xdyE1 LYS 200 HG3 -1.42 -0.19 -0.21 -0.04 1.46 -0.41 1xdyE1 LYS 200 HD2 -0.58 -0.06 -0.03 -0.04 1.69 0.97 1xdyE1 LYS 200 HD3 -0.34 0.16 0.02 -0.04 1.68 1.48 1xdyE1 LYS 200 HE2 -0.07 -0.11 -0.03 -0.04 2.99 2.74 1xdyE1 LYS 200 HE3 -0.05 -0.01 0.06 -0.04 2.99 2.94 1xdyE1 TYR 201 H -0.54 0.53 0.25 -0.55 8.29 7.97 1xdyE1 TYR 201 HA -0.24 0.29 0.49 -0.75 4.56 4.34 1xdyE1 TYR 201 HB2 -0.69 -0.01 0.12 -0.04 3.06 2.44 1xdyE1 TYR 201 HB3 -0.22 -0.22 0.11 -0.04 2.98 2.60 1xdyE1 TYR 201 HD2 -0.07 0.02 -0.15 -0.04 7.15 6.91 1xdyE1 TYR 201 HE2 -0.01 0.04 -0.09 -0.04 6.85 6.76 1xdyE1 GLY 202 H -0.13 0.30 0.36 -0.55 8.43 8.42 1xdyE1 GLY 202 HA2 -0.21 0.14 0.28 -0.51 4.01 3.70 1xdyE1 GLY 202 HA3 -0.18 -0.01 0.34 -0.51 4.01 3.65 1xdyE1 PHE 203 H -0.17 -0.01 -0.28 -0.55 8.34 7.34 1xdyE1 PHE 203 HA -0.08 0.13 0.22 -0.75 4.62 4.14 1xdyE1 PHE 203 HB2 -0.12 -0.01 0.07 -0.04 3.15 3.05 1xdyE1 PHE 203 HB3 -0.54 -0.06 0.07 -0.04 3.06 2.49 1xdyE1 PHE 203 HD2 -0.15 -0.07 -0.16 -0.04 7.28 6.87 1xdyE1 PHE 203 HE2 0.05 0.08 -0.05 -0.04 7.38 7.41 1xdyE1 PHE 203 HZ 0.16 -0.03 -0.02 -0.04 7.32 7.38 1xdyE1 LYS 204 H -0.50 0.44 -0.39 -0.55 8.42 7.41 1xdyE1 LYS 204 HA -0.05 0.01 0.47 -0.75 4.32 3.99 1xdyE1 LYS 204 HB2 -0.43 0.08 -0.05 -0.04 1.87 1.42 1xdyE1 LYS 204 HB3 -0.33 -0.03 0.04 -0.04 1.79 1.43 1xdyE1 LYS 204 HG2 -0.92 -0.07 -0.02 -0.04 1.46 0.41 1xdyE1 LYS 204 HG3 -0.49 0.04 -0.02 -0.04 1.46 0.96 1xdyE1 LYS 204 HD2 -0.08 -0.11 -0.06 -0.04 1.69 1.40 1xdyE1 LYS 204 HD3 -0.22 0.02 -0.12 -0.04 1.68 1.32 1xdyE1 LYS 204 HE2 -0.36 0.08 0.07 -0.04 2.99 2.73 1xdyE1 LYS 204 HE3 -0.28 -0.08 0.09 -0.04 2.99 2.68 1xdyE1 GLY 205 H -0.25 0.49 -0.26 -0.55 8.43 7.86 1xdyE1 GLY 205 HA2 -0.37 -0.06 0.32 -0.51 4.01 3.39 1xdyE1 GLY 205 HA3 -0.33 0.06 0.34 -0.51 4.01 3.57 1xdyE1 ILE 206 H -0.27 0.32 0.05 -0.55 8.25 7.80 1xdyE1 ILE 206 HA -0.28 -0.01 0.28 -0.75 4.18 3.41 1xdyE1 ILE 206 HB 0.07 0.02 -0.06 -0.04 1.89 1.87 1xdyE1 ILE 206 HG12 -0.00 0.20 -0.39 -0.04 1.49 1.26 1xdyE1 ILE 206 HG13 0.01 -0.08 -0.13 -0.04 1.21 0.96 1xdyE1 ILE 206 HG23 -0.23 -0.01 -0.05 -0.04 0.93 0.61 1xdyE1 ILE 206 HD13 0.26 -0.06 -0.38 -0.04 0.88 0.66 1xdyE1 LYS 207 H -0.40 0.03 0.15 -0.55 8.42 7.64 1xdyE1 LYS 207 HA -0.26 0.16 0.78 -0.75 4.32 4.24 1xdyE1 LYS 207 HB2 -0.73 -0.12 0.05 -0.04 1.87 1.03 1xdyE1 LYS 207 HB3 -0.54 -0.04 0.07 -0.04 1.79 1.24 1xdyE1 LYS 207 HG2 -0.41 0.17 -0.09 -0.04 1.46 1.08 1xdyE1 LYS 207 HG3 -0.49 0.01 0.05 -0.04 1.46 1.00 1xdyE1 LYS 207 HD2 -1.30 -0.12 0.03 -0.04 1.69 0.25 1xdyE1 LYS 207 HD3 -1.10 -0.03 -0.25 -0.04 1.68 0.26 1xdyE1 LYS 207 HE2 -0.22 0.07 -0.09 -0.04 2.99 2.71 1xdyE1 LYS 207 HE3 -0.24 -0.02 0.04 -0.04 2.99 2.72 1xdyE1 SER 208 H -0.12 0.44 0.25 -0.55 8.46 8.47 1xdyE1 SER 208 HA -0.07 0.16 0.29 -0.75 4.49 4.12 1xdyE1 SER 208 HB2 0.37 -0.11 -0.08 -0.04 3.95 4.09 1xdyE1 SER 208 HB3 0.44 -0.04 0.14 -0.04 3.93 4.42 1xdyE1 ILE 209 H 0.08 0.48 0.01 -0.55 8.25 8.27 1xdyE1 ILE 209 HA 0.25 0.10 0.48 -0.75 4.18 4.26 1xdyE1 ILE 209 HB 0.16 -0.02 -0.07 -0.04 1.89 1.92 1xdyE1 ILE 209 HG12 0.08 -0.07 -0.25 -0.04 1.49 1.21 1xdyE1 ILE 209 HG13 -0.00 0.09 -0.24 -0.04 1.21 1.01 1xdyE1 ILE 209 HG23 0.26 -0.04 -0.19 -0.04 0.93 0.92 1xdyE1 ILE 209 HD13 -0.06 -0.01 -0.20 -0.04 0.88 0.56 1xdyE1 VAL 210 H 0.23 0.50 0.42 -0.55 8.24 8.83 1xdyE1 VAL 210 HA 0.25 0.26 1.10 -0.75 4.13 4.99 1xdyE1 VAL 210 HB -0.15 0.05 0.25 -0.04 2.12 2.22 1xdyE1 VAL 210 HG13 -0.20 -0.00 -0.03 -0.04 0.97 0.69 1xdyE1 VAL 210 HG23 0.05 0.01 -0.18 -0.04 0.95 0.79 1xdyE1 SER 211 H 0.17 0.23 0.29 -0.55 8.46 8.60 1xdyE1 SER 211 HA 0.08 0.20 0.98 -0.75 4.49 4.99 1xdyE1 SER 211 HB2 0.04 0.04 -0.09 -0.04 3.95 3.91 1xdyE1 SER 211 HB3 0.07 -0.02 0.06 -0.04 3.93 4.00 1xdyE1 ILE 212 H 0.03 0.75 0.30 -0.55 8.25 8.78 1xdyE1 ILE 212 HA -0.17 0.26 0.94 -0.75 4.18 4.46 1xdyE1 ILE 212 HB 0.02 -0.02 0.05 -0.04 1.89 1.91 1xdyE1 ILE 212 HG12 0.18 0.09 -0.15 -0.04 1.49 1.57 1xdyE1 ILE 212 HG13 0.15 -0.07 -0.53 -0.04 1.21 0.71 1xdyE1 ILE 212 HG23 -0.21 -0.01 -0.19 -0.04 0.93 0.48 1xdyE1 ILE 212 HD13 0.20 -0.00 -0.18 -0.04 0.88 0.86 1xdyE1 LYS 213 H -0.17 0.73 0.29 -0.55 8.42 8.72 1xdyE1 LYS 213 HA -0.04 0.25 1.09 -0.75 4.32 4.87 1xdyE1 LYS 213 HB2 -0.02 -0.01 -0.20 -0.04 1.87 1.60 1xdyE1 LYS 213 HB3 -0.03 0.02 0.05 -0.04 1.79 1.79 1xdyE1 LYS 213 HG2 -0.01 -0.00 -0.35 -0.04 1.46 1.06 1xdyE1 LYS 213 HG3 -0.01 -0.01 -0.20 -0.04 1.46 1.21 1xdyE1 LYS 213 HD2 -0.00 -0.00 -0.10 -0.04 1.69 1.54 1xdyE1 LYS 213 HD3 -0.01 0.00 -0.09 -0.04 1.68 1.55 1xdyE1 LYS 213 HE2 -0.00 -0.01 -0.04 -0.04 2.99 2.90 1xdyE1 LYS 213 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.87 1xdyE1 LEU 214 H -0.02 0.55 0.29 -0.55 8.37 8.65 1xdyE1 LEU 214 HA -0.01 0.24 0.80 -0.75 4.35 4.63 1xdyE1 LEU 214 HB2 0.00 -0.07 0.06 -0.04 1.64 1.59 1xdyE1 LEU 214 HB3 0.02 -0.01 0.09 -0.04 1.64 1.69 1xdyE1 LEU 214 HG 0.01 0.08 -0.07 -0.04 1.64 1.61 1xdyE1 LEU 214 HD13 0.01 0.00 -0.09 -0.04 0.93 0.81 1xdyE1 LEU 214 HD23 -0.03 0.01 -0.15 -0.04 0.89 0.68 1xdyE1 THR 215 H 0.07 0.68 0.45 -0.55 8.28 8.93 1xdyE1 THR 215 HA 0.03 0.12 0.96 -0.75 4.39 4.75 1xdyE1 THR 215 HB 0.02 -0.18 0.13 -0.04 4.32 4.25 1xdyE1 THR 215 HG23 0.00 0.03 -0.28 -0.04 1.22 0.94 1xdyE1 ARG 216 H 0.04 0.08 0.19 -0.55 8.46 8.22 1xdyE1 ARG 216 HA 0.09 0.34 0.80 -0.75 4.34 4.82 1xdyE1 ARG 216 HB2 0.03 -0.08 0.17 -0.04 1.90 1.97 1xdyE1 ARG 216 HB3 0.04 0.03 0.07 -0.04 1.80 1.90 1xdyE1 ARG 216 HG2 0.03 0.11 0.05 -0.04 1.67 1.82 1xdyE1 ARG 216 HG3 0.03 -0.09 0.01 -0.04 1.67 1.58 1xdyE1 ARG 216 HD2 0.01 -0.02 0.04 -0.04 3.22 3.21 1xdyE1 ARG 216 HD3 0.02 0.01 0.03 -0.04 3.22 3.23 1xdyE1 GLU 217 H 0.01 -0.01 0.09 -0.55 8.60 8.14 1xdyE1 GLU 217 HA -0.05 0.18 0.75 -0.75 4.29 4.41 1xdyE1 GLU 217 HB2 -0.06 -0.04 0.03 -0.04 2.09 1.99 1xdyE1 GLU 217 HB3 -0.12 0.12 -0.07 -0.04 1.99 1.87 1xdyE1 GLU 217 HG2 -0.01 -0.06 -0.05 -0.04 2.34 2.18 1xdyE1 GLU 217 HG3 -0.04 0.02 -0.01 -0.04 2.34 2.27 1xdyE1 ARG 218 H -0.47 0.09 0.08 -0.55 8.46 7.61 1xdyE1 ARG 218 HA -1.44 0.08 0.31 -0.75 4.34 2.54 1xdyE1 ARG 218 HB2 -0.89 -0.04 0.10 -0.04 1.90 1.03 1xdyE1 ARG 218 HB3 -0.47 -0.04 0.10 -0.04 1.80 1.35 1xdyE1 ARG 218 HG2 -0.65 0.12 -0.18 -0.04 1.67 0.91 1xdyE1 ARG 218 HG3 -1.18 0.03 -0.06 -0.04 1.67 0.41 1xdyE1 ARG 218 HD2 -1.44 -0.03 -0.05 -0.04 3.22 1.65 1xdyE1 ARG 218 HD3 -0.52 -0.03 -0.00 -0.04 3.22 2.63 1xdyE1 PRO 219 HA -0.07 0.08 0.41 -0.51 4.44 4.35 1xdyE1 PRO 219 HB2 0.05 0.15 0.01 -0.04 2.28 2.45 1xdyE1 PRO 219 HB3 0.00 -0.02 0.04 -0.04 2.02 2.00 1xdyE1 PRO 219 HG2 0.23 0.00 -0.10 -0.04 2.03 2.12 1xdyE1 PRO 219 HG3 0.14 0.05 -0.13 -0.04 2.03 2.05 1xdyE1 PRO 219 HD2 -0.15 -0.00 0.06 -0.04 3.68 3.55 1xdyE1 PRO 219 HD3 -0.08 0.17 0.07 -0.04 3.65 3.77 1xdyE1 PRO 220 HA 0.01 0.05 0.47 -0.51 4.44 4.47 1xdyE1 PRO 220 HB2 -0.03 0.02 -0.09 -0.04 2.28 2.14 1xdyE1 PRO 220 HB3 -0.03 0.02 0.04 -0.04 2.02 2.01 1xdyE1 PRO 220 HG2 -0.01 0.04 -0.02 -0.04 2.03 2.00 1xdyE1 PRO 220 HG3 -0.03 0.04 0.00 -0.04 2.03 2.00 1xdyE1 PRO 220 HD2 -0.01 0.08 0.17 -0.04 3.68 3.87 1xdyE1 PRO 220 HD3 -0.04 0.13 0.11 -0.04 3.65 3.81 1xdyE1 THR 221 H 0.03 0.17 0.10 -0.55 8.28 8.03 1xdyE1 THR 221 HA 0.02 0.28 0.76 -0.75 4.39 4.70 1xdyE1 THR 221 HB 0.13 -0.02 0.09 -0.04 4.32 4.48 1xdyE1 THR 221 HG23 0.13 -0.14 -0.09 -0.04 1.22 1.07 1xdyE1 THR 222 H -0.21 0.77 0.33 -0.55 8.28 8.62 1xdyE1 THR 222 HA -0.32 0.10 0.42 -0.75 4.39 3.83 1xdyE1 THR 222 HB -1.04 0.04 0.27 -0.04 4.32 3.55 1xdyE1 THR 222 HG23 -0.95 -0.01 -0.11 -0.04 1.22 0.12 1xdyE1 TRP 223 H -0.12 0.17 -0.08 -0.55 7.97 7.40 1xdyE1 TRP 223 HA -0.30 0.13 0.53 -0.75 4.62 4.22 1xdyE1 TRP 223 HB2 -0.68 0.03 0.03 -0.04 3.23 2.56 1xdyE1 TRP 223 HB3 -0.98 0.02 -0.04 -0.04 3.23 2.19 1xdyE1 TRP 223 HD1 -0.18 0.08 0.01 -0.04 7.22 7.10 1xdyE1 TRP 223 HE1 -0.15 0.01 -0.03 -0.04 10.20 9.99 1xdyE1 TRP 223 HE3 -0.54 -0.02 0.01 -0.04 7.59 7.00 1xdyE1 TRP 223 HZ2 -0.69 -0.02 -0.03 -0.04 7.44 6.66 1xdyE1 TRP 223 HZ3 0.03 0.03 -0.03 -0.04 7.13 7.12 1xdyE1 TRP 223 HH2 0.13 0.04 -0.01 -0.04 7.19 7.31 1xdyE1 ASN 224 H 0.03 0.06 -0.35 -0.55 8.53 7.73 1xdyE1 ASN 224 HA 0.12 0.30 0.46 -0.75 4.76 4.89 1xdyE1 ASN 224 HB2 0.15 0.02 -0.09 -0.04 2.88 2.91 1xdyE1 ASN 224 HB3 0.07 -0.04 0.09 -0.04 2.79 2.87 1xdyE1 ASN 224 HD21 0.07 -0.08 0.10 -0.04 7.03 7.08 1xdyE1 ASN 224 HD22 0.12 0.62 0.31 -0.04 7.74 8.74 1xdyE1 LEU 225 H -0.07 0.58 -0.14 -0.55 8.37 8.19 1xdyE1 LEU 225 HA -0.05 0.01 0.41 -0.75 4.35 3.97 1xdyE1 LEU 225 HB2 -0.16 0.11 0.18 -0.04 1.64 1.73 1xdyE1 LEU 225 HB3 -0.14 0.00 -0.01 -0.04 1.64 1.46 1xdyE1 LEU 225 HG -0.07 -0.01 0.02 -0.04 1.64 1.54 1xdyE1 LEU 225 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.80 1xdyE1 LEU 225 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 1xdyE1 ALA 226 H -0.20 0.41 -0.06 -0.55 8.40 8.01 1xdyE1 ALA 226 HA -0.12 0.05 0.39 -0.75 4.34 3.91 1xdyE1 ALA 226 HB3 -0.36 -0.02 0.09 -0.04 1.41 1.08 1xdyE1 ALA 227 H 0.09 0.33 -0.53 -0.55 8.40 7.75 1xdyE1 ALA 227 HA 0.04 0.10 0.56 -0.75 4.34 4.28 1xdyE1 ALA 227 HB3 0.23 0.01 0.04 -0.04 1.41 1.64 1xdyE1 PRO 228 HA 0.02 0.13 0.49 -0.51 4.44 4.57 1xdyE1 PRO 228 HB2 -0.02 -0.06 0.03 -0.04 2.28 2.20 1xdyE1 PRO 228 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.06 1xdyE1 PRO 228 HG2 -0.01 -0.05 0.09 -0.04 2.03 2.02 1xdyE1 PRO 228 HG3 -0.00 0.29 0.20 -0.04 2.03 2.48 1xdyE1 PRO 228 HD2 -0.01 -0.01 0.10 -0.04 3.68 3.72 1xdyE1 PRO 228 HD3 0.00 0.32 -0.15 -0.04 3.65 3.78 1xdyE1 ASP 229 H -0.06 0.10 -0.36 -0.55 8.40 7.53 1xdyE1 ASP 229 HA -0.09 0.12 0.55 -0.75 4.63 4.46 1xdyE1 ASP 229 HB2 -0.11 0.00 0.11 -0.04 2.71 2.67 1xdyE1 ASP 229 HB3 -0.06 -0.01 0.05 -0.04 2.70 2.63 1xdyE1 GLU 230 H -0.21 0.57 -0.22 -0.55 8.60 8.18 1xdyE1 GLU 230 HA -0.56 0.18 1.02 -0.75 4.29 4.18 1xdyE1 GLU 230 HB2 -0.82 0.08 0.11 -0.04 2.09 1.41 1xdyE1 GLU 230 HB3 -1.15 -0.06 0.05 -0.04 1.99 0.79 1xdyE1 GLU 230 HG2 -0.53 0.03 -0.12 -0.04 2.34 1.68 1xdyE1 GLU 230 HG3 -0.27 -0.10 -0.28 -0.04 2.34 1.65 1xdyE1 TYR 231 H -0.20 0.56 0.15 -0.55 8.29 8.25 1xdyE1 TYR 231 HA -0.01 0.10 0.95 -0.75 4.56 4.84 1xdyE1 TYR 231 HB2 -0.12 0.12 -0.24 -0.04 3.06 2.78 1xdyE1 TYR 231 HB3 -0.65 -0.04 -0.12 -0.04 2.98 2.13 1xdyE1 TYR 231 HD2 -0.09 0.11 -0.00 -0.04 7.15 7.13 1xdyE1 TYR 231 HE2 0.03 0.01 -0.05 -0.04 6.85 6.79 1xdyE1 GLY 232 H 0.25 0.11 0.10 -0.55 8.43 8.34 1xdyE1 GLY 232 HA2 0.15 0.22 0.58 -0.51 4.01 4.45 1xdyE1 GLY 232 HA3 0.18 -0.06 0.32 -0.51 4.01 3.94 1xdyE1 PHE 233 H 0.22 0.14 0.16 -0.55 8.34 8.31 1xdyE1 PHE 233 HA 0.04 0.15 0.51 -0.75 4.62 4.57 1xdyE1 PHE 233 HB2 -0.07 0.04 0.08 -0.04 3.15 3.16 1xdyE1 PHE 233 HB3 -0.25 -0.06 0.12 -0.04 3.06 2.84 1xdyE1 PHE 233 HD2 -0.68 -0.02 -0.16 -0.04 7.28 6.37 1xdyE1 PHE 233 HE2 -0.00 -0.02 -0.14 -0.04 7.38 7.17 1xdyE1 PHE 233 HZ 0.26 -0.08 -0.45 -0.04 7.32 7.01 1xdyE1 TYR 234 H 0.16 -0.01 0.01 -0.55 8.29 7.90 1xdyE1 TYR 234 HA 0.06 0.16 0.57 -0.75 4.56 4.59 1xdyE1 TYR 234 HB2 0.12 -0.05 0.12 -0.04 3.06 3.21 1xdyE1 TYR 234 HB3 0.04 0.00 -0.01 -0.04 2.98 2.97 1xdyE1 TYR 234 HD2 0.29 0.02 0.04 -0.04 7.15 7.46 1xdyE1 TYR 234 HE2 0.32 0.02 0.01 -0.04 6.85 7.16 1xdyE1 ALA 235 H 0.19 -0.02 -0.10 -0.55 8.40 7.93 1xdyE1 ALA 235 HA 0.21 0.04 0.27 -0.75 4.34 4.11 1xdyE1 ALA 235 HB3 -0.03 0.07 -0.11 -0.04 1.41 1.30 1xdyE1 ASN 236 H 0.02 -0.02 -0.20 -0.55 8.53 7.78 1xdyE1 ASN 236 HA -0.06 0.17 0.59 -0.75 4.76 4.71 1xdyE1 ASN 236 HB2 -0.16 -0.06 0.01 -0.04 2.88 2.63 1xdyE1 ASN 236 HB3 -0.02 0.04 0.00 -0.04 2.79 2.78 1xdyE1 ASN 236 HD21 -0.69 0.01 -0.07 -0.04 7.03 6.24 1xdyE1 ASN 236 HD22 -0.25 -0.02 -0.05 -0.04 7.74 7.38 1xdyE1 VAL 237 H -0.24 0.62 0.35 -0.55 8.24 8.42 1xdyE1 VAL 237 HA -1.00 0.05 0.39 -0.75 4.13 2.82 1xdyE1 VAL 237 HB -0.12 -0.05 0.09 -0.04 2.12 2.00 1xdyE1 VAL 237 HG13 -0.10 0.02 -0.10 -0.04 0.97 0.74 1xdyE1 VAL 237 HG23 -0.49 0.01 -0.26 -0.04 0.95 0.16 1xdyE1 ASN 238 H -0.00 0.27 0.18 -0.55 8.53 8.43 1xdyE1 ASN 238 HA -0.21 0.06 0.86 -0.75 4.76 4.72 1xdyE1 ASN 238 HB2 -0.19 0.11 -0.27 -0.04 2.88 2.50 1xdyE1 ASN 238 HB3 -0.03 0.03 0.13 -0.04 2.79 2.88 1xdyE1 ASN 238 HD21 -0.05 -0.00 -0.03 -0.04 7.03 6.90 1xdyE1 ASN 238 HD22 -0.22 0.03 -0.06 -0.04 7.74 7.45 1xdyE1 PRO 239 HA -0.10 0.32 0.27 -0.51 4.44 4.41 1xdyE1 PRO 239 HB2 -0.34 -0.02 0.09 -0.04 2.28 1.97 1xdyE1 PRO 239 HB3 -0.18 0.13 0.02 -0.04 2.02 1.96 1xdyE1 PRO 239 HG2 -1.24 -0.03 -0.05 -0.04 2.03 0.67 1xdyE1 PRO 239 HG3 -0.39 0.11 -0.07 -0.04 2.03 1.64 1xdyE1 PRO 239 HD2 -0.30 -0.00 0.11 -0.04 3.68 3.45 1xdyE1 PRO 239 HD3 -0.20 0.21 -0.40 -0.04 3.65 3.22 1xdyE1 TYR 240 H -0.22 0.04 -0.42 -0.55 8.29 7.13 1xdyE1 TYR 240 HA -0.00 0.20 0.79 -0.75 4.56 4.79 1xdyE1 TYR 240 HB2 -0.03 0.00 -0.04 -0.04 3.06 2.95 1xdyE1 TYR 240 HB3 -0.01 0.01 0.12 -0.04 2.98 3.06 1xdyE1 TYR 240 HD2 -0.03 0.02 -0.04 -0.04 7.15 7.06 1xdyE1 TYR 240 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.77 1xdyE1 VAL 241 H 0.02 0.39 -0.29 -0.55 8.24 7.81 1xdyE1 VAL 241 HA 0.03 0.12 0.86 -0.75 4.13 4.39 1xdyE1 VAL 241 HB 0.03 -0.00 0.02 -0.04 2.12 2.12 1xdyE1 VAL 241 HG13 0.03 -0.03 0.04 -0.04 0.97 0.97 1xdyE1 VAL 241 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 1xdyE1 ASP 242 H -0.00 0.11 0.01 -0.55 8.40 7.96 1xdyE1 ASP 242 HA -0.01 0.02 0.59 -0.75 4.63 4.47 1xdyE1 ASP 242 HB2 -0.03 0.02 -0.03 -0.04 2.71 2.63 1xdyE1 ASP 242 HB3 -0.02 0.20 0.01 -0.04 2.70 2.85 1xdyE1 HIS 243 H -0.15 0.58 0.33 -0.55 8.41 8.63 1xdyE1 HIS 243 HA -0.41 0.21 0.79 -0.75 4.63 4.47 1xdyE1 HIS 243 HB2 -0.74 0.04 0.11 -0.04 3.26 2.63 1xdyE1 HIS 243 HB3 -1.34 0.14 0.21 -0.04 3.20 2.17 1xdyE1 HIS 243 HD2 -0.71 0.04 0.02 -0.04 6.97 6.27 1xdyE1 HIS 243 HE1 -0.51 0.02 -0.02 -0.04 7.75 7.19 1xdyE1 PRO 244 HA -0.18 0.03 0.35 -0.51 4.44 4.13 1xdyE1 PRO 244 HB2 -0.39 -0.04 0.07 -0.04 2.28 1.87 1xdyE1 PRO 244 HB3 -0.21 0.01 0.08 -0.04 2.02 1.86 1xdyE1 PRO 244 HG2 -0.46 0.13 0.10 -0.04 2.03 1.77 1xdyE1 PRO 244 HG3 -0.30 0.05 0.16 -0.04 2.03 1.90 1xdyE1 PRO 244 HD2 -1.59 0.04 0.26 -0.04 3.68 2.35 1xdyE1 PRO 244 HD3 -0.58 0.25 0.34 -0.04 3.65 3.62 1xdyE1 ARG 245 H 0.10 0.05 -0.35 -0.55 8.46 7.71 1xdyE1 ARG 245 HA 0.09 0.18 0.78 -0.75 4.34 4.64 1xdyE1 ARG 245 HB2 0.16 0.01 0.00 -0.04 1.90 2.03 1xdyE1 ARG 245 HB3 0.31 -0.01 0.13 -0.04 1.80 2.19 1xdyE1 ARG 245 HG2 0.08 0.03 -0.10 -0.04 1.67 1.64 1xdyE1 ARG 245 HG3 0.05 -0.05 -0.07 -0.04 1.67 1.56 1xdyE1 ARG 245 HD2 0.19 -0.00 0.00 -0.04 3.22 3.37 1xdyE1 ARG 245 HD3 0.12 -0.00 -0.02 -0.04 3.22 3.27 1xdyE1 TRP 246 H -0.09 0.65 -0.08 -0.55 7.97 7.90 1xdyE1 TRP 246 HA 0.03 0.00 0.39 -0.75 4.62 4.29 1xdyE1 TRP 246 HB2 -0.01 -0.03 0.15 -0.04 3.23 3.30 1xdyE1 TRP 246 HB3 -0.01 0.20 0.02 -0.04 3.23 3.40 1xdyE1 TRP 246 HD1 -0.04 0.31 -0.33 -0.04 7.22 7.12 1xdyE1 TRP 246 HE1 -0.18 0.21 0.01 -0.04 10.20 10.20 1xdyE1 TRP 246 HE3 -0.09 0.10 -0.26 -0.04 7.59 7.29 1xdyE1 TRP 246 HZ2 -0.31 0.06 -0.19 -0.04 7.44 6.96 1xdyE1 TRP 246 HZ3 -0.13 -0.01 -0.05 -0.04 7.13 6.90 1xdyE1 TRP 246 HH2 -0.22 -0.03 -0.07 -0.04 7.19 6.82 1xdyE1 SER 247 H 0.25 0.12 0.17 -0.55 8.46 8.45 1xdyE1 SER 247 HA 0.09 0.03 0.60 -0.75 4.49 4.46 1xdyE1 SER 247 HB2 0.09 0.06 0.13 -0.04 3.95 4.19 1xdyE1 SER 247 HB3 0.13 0.04 0.17 -0.04 3.93 4.22 1xdyE1 GLN 248 H 0.07 0.14 0.14 -0.55 8.47 8.28 1xdyE1 GLN 248 HA 0.18 0.27 0.85 -0.75 4.36 4.91 1xdyE1 GLN 248 HB2 0.06 0.09 0.00 -0.04 2.15 2.26 1xdyE1 GLN 248 HB3 0.13 -0.05 0.12 -0.04 2.02 2.18 1xdyE1 GLN 248 HG2 -0.01 -0.15 -0.01 -0.04 2.40 2.19 1xdyE1 GLN 248 HG3 0.02 0.12 0.06 -0.04 2.39 2.54 1xdyE1 GLN 248 HE21 0.03 0.35 0.16 -0.04 6.97 7.47 1xdyE1 GLN 248 HE22 -0.25 -0.05 0.04 -0.04 7.69 7.39 1xdyE1 ALA 249 H 0.06 -0.01 -0.14 -0.55 8.40 7.76 1xdyE1 ALA 249 HA -0.04 0.13 0.59 -0.75 4.34 4.26 1xdyE1 ALA 249 HB3 0.02 -0.00 0.08 -0.04 1.41 1.47 1xdyE1 THR 250 H 0.06 0.13 -0.09 -0.55 8.28 7.83 1xdyE1 THR 250 HA 0.03 0.14 0.97 -0.75 4.39 4.77 1xdyE1 THR 250 HB 0.03 -0.05 -0.16 -0.04 4.32 4.10 1xdyE1 THR 250 HG23 0.05 -0.01 -0.16 -0.04 1.22 1.06 1xdyE1 GLU 251 H 0.05 0.56 0.25 -0.55 8.60 8.92 1xdyE1 GLU 251 HA 0.07 0.27 0.78 -0.75 4.29 4.66 1xdyE1 GLU 251 HB2 0.11 -0.03 -0.33 -0.04 2.09 1.80 1xdyE1 GLU 251 HB3 0.07 0.01 -0.40 -0.04 1.99 1.64 1xdyE1 GLU 251 HG2 0.06 0.22 -0.17 -0.04 2.34 2.41 1xdyE1 GLU 251 HG3 0.12 -0.04 -0.34 -0.04 2.34 2.05 1xdyE1 ARG 252 H 0.12 0.86 0.37 -0.55 8.46 9.26 1xdyE1 ARG 252 HA 0.09 0.17 0.65 -0.75 4.34 4.50 1xdyE1 ARG 252 HB2 0.07 0.02 0.13 -0.04 1.90 2.09 1xdyE1 ARG 252 HB3 0.16 -0.09 0.26 -0.04 1.80 2.09 1xdyE1 ARG 252 HG2 -0.01 -0.01 -0.13 -0.04 1.67 1.48 1xdyE1 ARG 252 HG3 0.03 0.07 -0.05 -0.04 1.67 1.67 1xdyE1 ARG 252 HD2 -0.02 -0.03 -0.04 -0.04 3.22 3.09 1xdyE1 ARG 252 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1xdyE1 PHE 253 H 0.22 0.58 0.26 -0.55 8.34 8.84 1xdyE1 PHE 253 HA 0.10 0.06 0.73 -0.75 4.62 4.76 1xdyE1 PHE 253 HB2 0.04 -0.04 -0.01 -0.04 3.15 3.10 1xdyE1 PHE 253 HB3 0.02 0.11 0.15 -0.04 3.06 3.31 1xdyE1 PHE 253 HD2 0.04 -0.04 -0.19 -0.04 7.28 7.05 1xdyE1 PHE 253 HE2 0.03 -0.11 -0.22 -0.04 7.38 7.04 1xdyE1 PHE 253 HZ 0.02 0.16 -0.35 -0.04 7.32 7.11 1xdyE1 ILE 254 H -0.34 0.65 0.33 -0.55 8.25 8.34 1xdyE1 ILE 254 HA -0.36 0.05 0.58 -0.75 4.18 3.70 1xdyE1 ILE 254 HB -0.31 -0.02 0.28 -0.04 1.89 1.79 1xdyE1 ILE 254 HG12 0.03 0.13 0.15 -0.04 1.49 1.77 1xdyE1 ILE 254 HG13 -0.53 -0.03 0.01 -0.04 1.21 0.62 1xdyE1 ILE 254 HG23 -0.50 -0.00 -0.01 -0.04 0.93 0.38 1xdyE1 ILE 254 HD13 -0.45 -0.01 -0.11 -0.04 0.88 0.27 1xdyE1 GLY 255 H -0.29 0.27 0.10 -0.55 8.43 7.97 1xdyE1 GLY 255 HA2 -0.28 0.23 0.83 -0.51 4.01 4.28 1xdyE1 GLY 255 HA3 0.01 0.01 0.31 -0.51 4.01 3.82 1xdyE1 SER 256 H 0.03 0.18 0.10 -0.55 8.46 8.22 1xdyE1 SER 256 HA -0.05 0.03 0.70 -0.75 4.49 4.42 1xdyE1 SER 256 HB2 -0.02 -0.00 0.05 -0.04 3.95 3.94 1xdyE1 SER 256 HB3 0.00 0.02 0.11 -0.04 3.93 4.02 1xdyE1 GLY 257 H -0.08 0.17 0.11 -0.55 8.43 8.09 1xdyE1 GLY 257 HA2 -0.04 0.24 0.80 -0.51 4.01 4.51 1xdyE1 GLY 257 HA3 -0.07 0.08 0.22 -0.51 4.01 3.72 1xdyE1 GLN 263 HA 0.03 -0.10 0.24 -0.75 4.36 3.78 1xdyE1 GLN 263 HB2 0.07 -0.00 0.02 -0.04 2.15 2.20 1xdyE1 GLN 263 HB3 0.04 0.03 0.04 -0.04 2.02 2.08 1xdyE1 GLN 263 HG2 0.02 -0.03 0.08 -0.04 2.40 2.43 1xdyE1 GLN 263 HG3 0.03 0.00 0.09 -0.04 2.39 2.48 1xdyE1 GLN 263 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1xdyE1 GLN 263 HE22 0.03 0.01 0.03 -0.04 7.69 7.72 1xdyE1 ARG 264 H 0.04 0.03 0.13 -0.55 8.46 8.10 1xdyE1 ARG 264 HA 0.07 0.35 0.74 -0.75 4.34 4.74 1xdyE1 ARG 264 HB2 0.03 -0.06 0.10 -0.04 1.90 1.93 1xdyE1 ARG 264 HB3 0.04 -0.03 -0.05 -0.04 1.80 1.72 1xdyE1 ARG 264 HG2 0.03 -0.02 -0.06 -0.04 1.67 1.58 1xdyE1 ARG 264 HG3 0.03 -0.04 -0.03 -0.04 1.67 1.58 1xdyE1 ARG 264 HD2 0.04 -0.06 -0.19 -0.04 3.22 2.97 1xdyE1 ARG 264 HD3 0.05 0.09 -0.40 -0.04 3.22 2.91 1xdyE1 GLN 265 H 0.06 0.53 0.38 -0.55 8.47 8.90 1xdyE1 GLN 265 HA 0.01 0.11 0.71 -0.75 4.36 4.44 1xdyE1 GLN 265 HB2 -0.01 0.02 0.03 -0.04 2.15 2.15 1xdyE1 GLN 265 HB3 0.00 0.04 -0.11 -0.04 2.02 1.92 1xdyE1 GLN 265 HG2 0.10 0.09 0.01 -0.04 2.40 2.55 1xdyE1 GLN 265 HG3 0.05 -0.02 -0.16 -0.04 2.39 2.22 1xdyE1 GLN 265 HE21 -0.12 -0.01 -0.13 -0.04 6.97 6.67 1xdyE1 GLN 265 HE22 0.05 -0.02 -0.16 -0.04 7.69 7.51 1xdyE1 PRO 266 HA 0.01 0.07 0.60 -0.51 4.44 4.61 1xdyE1 PRO 266 HB2 -0.02 0.10 -0.01 -0.04 2.28 2.31 1xdyE1 PRO 266 HB3 -0.00 -0.02 0.11 -0.04 2.02 2.07 1xdyE1 PRO 266 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 1xdyE1 PRO 266 HG3 -0.00 0.01 0.06 -0.04 2.03 2.05 1xdyE1 PRO 266 HD2 -0.01 0.11 0.20 -0.04 3.68 3.94 1xdyE1 PRO 266 HD3 0.00 0.11 0.17 -0.04 3.65 3.89 1xdyE1 THR 267 H -0.02 0.76 0.36 -0.55 8.28 8.83 1xdyE1 THR 267 HA -0.00 0.05 0.51 -0.75 4.39 4.20 1xdyE1 THR 267 HB -0.04 0.02 0.06 -0.04 4.32 4.32 1xdyE1 THR 267 HG23 -0.00 0.01 -0.20 -0.04 1.22 0.98 1xdyE1 LEU 268 H -0.03 0.15 0.07 -0.55 8.37 8.01 1xdyE1 LEU 268 HA -0.06 0.15 0.72 -0.75 4.35 4.41 1xdyE1 LEU 268 HB2 -0.05 -0.08 -0.21 -0.04 1.64 1.26 1xdyE1 LEU 268 HB3 -0.04 -0.03 -0.01 -0.04 1.64 1.52 1xdyE1 LEU 268 HG -0.03 0.09 -0.08 -0.04 1.64 1.58 1xdyE1 LEU 268 HD13 -0.07 0.02 -0.11 -0.04 0.93 0.73 1xdyE1 LEU 268 HD23 -0.03 0.01 -0.14 -0.04 0.89 0.69 1xdyE1 LEU 269 H -0.04 0.15 0.13 -0.55 8.37 8.06 1xdyE1 LEU 269 HA -0.16 0.12 0.50 -0.75 4.35 4.05 1xdyE1 LEU 269 HB2 -0.00 0.05 0.14 -0.04 1.64 1.78 1xdyE1 LEU 269 HB3 0.06 -0.05 0.15 -0.04 1.64 1.75 1xdyE1 LEU 269 HG 0.09 -0.04 -0.18 -0.04 1.64 1.48 1xdyE1 LEU 269 HD13 -0.32 0.02 0.08 -0.04 0.93 0.67 1xdyE1 LEU 269 HD23 0.14 0.00 0.00 -0.04 0.89 1.00 1xdyE1 PHE 270 H -0.29 0.81 0.36 -0.55 8.34 8.66 1xdyE1 PHE 270 HA 0.07 0.20 0.46 -0.75 4.62 4.60 1xdyE1 PHE 270 HB2 0.02 0.02 -0.15 -0.04 3.15 3.00 1xdyE1 PHE 270 HB3 0.10 -0.06 0.10 -0.04 3.06 3.16 1xdyE1 PHE 270 HD2 0.11 0.02 -0.03 -0.04 7.28 7.34 1xdyE1 PHE 270 HE2 -0.17 0.01 -0.05 -0.04 7.38 7.13 1xdyE1 PHE 270 HZ -0.08 0.02 -0.07 -0.04 7.32 7.15 1xdyE1 ASN 271 H -0.00 0.36 -0.25 -0.55 8.53 8.10 1xdyE1 ASN 271 HA -0.01 0.03 0.19 -0.75 4.76 4.22 1xdyE1 ASN 271 HB2 0.04 -0.06 -0.14 -0.04 2.88 2.67 1xdyE1 ASN 271 HB3 0.26 0.14 -0.01 -0.04 2.79 3.14 1xdyE1 ASN 271 HD21 0.11 -0.22 -0.45 -0.04 7.03 6.43 1xdyE1 ASN 271 HD22 0.15 0.69 0.11 -0.04 7.74 8.65 1xdyE1 GLY 272 H -0.01 0.33 -0.89 -0.55 8.43 7.32 1xdyE1 GLY 272 HA2 -0.12 -0.07 0.25 -0.51 4.01 3.56 1xdyE1 GLY 272 HA3 -0.34 0.21 0.70 -0.51 4.01 4.07 1xdyE1 TYR 273 H 0.03 0.80 -0.04 -0.55 8.29 8.53 1xdyE1 TYR 273 HA 0.06 0.18 0.85 -0.75 4.56 4.90 1xdyE1 TYR 273 HB2 0.06 0.05 0.05 -0.04 3.06 3.17 1xdyE1 TYR 273 HB3 0.00 -0.10 0.13 -0.04 2.98 2.98 1xdyE1 TYR 273 HD2 0.15 0.02 -0.15 -0.04 7.15 7.13 1xdyE1 TYR 273 HE2 0.12 0.12 -0.04 -0.04 6.85 7.01 1xdyE1 ALA 274 H 0.09 0.23 -0.22 -0.55 8.40 7.95 1xdyE1 ALA 274 HA -0.10 0.03 0.35 -0.75 4.34 3.86 1xdyE1 ALA 274 HB3 0.18 0.04 0.03 -0.04 1.41 1.62 1xdyE1 ASP 275 H 0.02 0.16 -0.19 -0.55 8.40 7.84 1xdyE1 ASP 275 HA -0.02 0.05 0.35 -0.75 4.63 4.25 1xdyE1 ASP 275 HB2 0.03 0.02 0.06 -0.04 2.71 2.78 1xdyE1 ASP 275 HB3 0.01 0.05 0.00 -0.04 2.70 2.72 1xdyE1 GLN 276 H 0.04 0.13 -0.19 -0.55 8.47 7.90 1xdyE1 GLN 276 HA 0.03 0.09 0.45 -0.75 4.36 4.18 1xdyE1 GLN 276 HB2 0.12 0.06 0.11 -0.04 2.15 2.39 1xdyE1 GLN 276 HB3 0.20 -0.02 0.01 -0.04 2.02 2.17 1xdyE1 GLN 276 HG2 0.32 0.02 0.01 -0.04 2.40 2.71 1xdyE1 GLN 276 HG3 0.14 -0.01 0.01 -0.04 2.39 2.48 1xdyE1 GLN 276 HE21 0.16 0.05 0.02 -0.04 6.97 7.15 1xdyE1 GLN 276 HE22 0.11 -0.01 -0.02 -0.04 7.69 7.72 1xdyE1 VAL 277 H -0.27 0.38 -0.20 -0.55 8.24 7.59 1xdyE1 VAL 277 HA -0.61 0.19 0.95 -0.75 4.13 3.90 1xdyE1 VAL 277 HB -0.79 0.11 0.02 -0.04 2.12 1.42 1xdyE1 VAL 277 HG13 -1.30 -0.02 -0.19 -0.04 0.97 -0.58 1xdyE1 VAL 277 HG23 -1.62 -0.01 -0.10 -0.04 0.95 -0.83 1xdyE1 ALA 278 H -0.39 1.06 0.27 -0.55 8.40 8.79 1xdyE1 ALA 278 HA -0.28 -0.05 0.34 -0.75 4.34 3.60 1xdyE1 ALA 278 HB3 -0.05 -0.01 0.06 -0.04 1.41 1.37 1xdyE1 SER 279 H -0.17 0.20 -0.53 -0.55 8.46 7.41 1xdyE1 SER 279 HA -0.09 -0.01 0.35 -0.75 4.49 3.99 1xdyE1 SER 279 HB2 -0.08 -0.00 0.05 -0.04 3.95 3.87 1xdyE1 SER 279 HB3 -0.12 0.11 -0.03 -0.04 3.93 3.85 1xdyE1 LEU 280 H -0.40 0.79 -0.12 -0.55 8.37 8.10 1xdyE1 LEU 280 HA -0.26 0.13 0.64 -0.75 4.35 4.11 1xdyE1 LEU 280 HB2 -1.14 0.03 0.01 -0.04 1.64 0.50 1xdyE1 LEU 280 HB3 -0.62 -0.09 0.03 -0.04 1.64 0.92 1xdyE1 LEU 280 HG -0.30 0.05 0.05 -0.04 1.64 1.40 1xdyE1 LEU 280 HD13 -0.38 -0.03 -0.04 -0.04 0.93 0.44 1xdyE1 LEU 280 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.67 1xdyE1 TYR 281 H -0.17 0.45 -0.12 -0.55 8.29 7.90 1xdyE1 TYR 281 HA -0.05 0.18 0.89 -0.75 4.56 4.83 1xdyE1 TYR 281 HB2 0.03 0.05 0.02 -0.04 3.06 3.12 1xdyE1 TYR 281 HB3 0.05 -0.07 0.03 -0.04 2.98 2.95 1xdyE1 TYR 281 HD2 -0.29 -0.00 -0.14 -0.04 7.15 6.68 1xdyE1 TYR 281 HE2 -0.19 -0.02 -0.08 -0.04 6.85 6.52 1xdyE1 ARG 282 H -0.01 0.29 -0.03 -0.55 8.46 8.16 1xdyE1 ARG 282 HA 0.05 -0.05 0.47 -0.75 4.34 4.06 1xdyE1 ARG 282 HB2 -0.02 0.08 0.10 -0.04 1.90 2.01 1xdyE1 ARG 282 HB3 0.00 0.00 -0.05 -0.04 1.80 1.71 1xdyE1 ARG 282 HG2 0.04 -0.04 0.03 -0.04 1.67 1.65 1xdyE1 ARG 282 HG3 0.03 0.02 -0.05 -0.04 1.67 1.64 1xdyE1 ARG 282 HD2 0.00 0.01 -0.04 -0.04 3.22 3.15 1xdyE1 ARG 282 HD3 0.02 -0.03 -0.04 -0.04 3.22 3.13 1xdyE1 GLY 283 H 0.03 0.12 0.25 -0.55 8.43 8.29 1xdyE1 GLY 283 HA2 0.01 -0.03 0.34 -0.51 4.01 3.83 1xdyE1 GLY 283 HA3 0.01 0.12 0.63 -0.51 4.01 4.26 1xdyE1 LEU 284 H 0.04 0.36 0.02 -0.55 8.37 8.24 1xdyE1 LEU 284 HA 0.02 0.20 0.90 -0.75 4.35 4.71 1xdyE1 LEU 284 HB2 0.05 0.11 -0.03 -0.04 1.64 1.73 1xdyE1 LEU 284 HB3 0.01 -0.22 0.12 -0.04 1.64 1.51 1xdyE1 LEU 284 HG 0.00 0.08 -0.59 -0.04 1.64 1.10 1xdyE1 LEU 284 HD13 -0.01 0.03 -0.01 -0.04 0.93 0.90 1xdyE1 LEU 284 HD23 0.01 0.07 -0.07 -0.04 0.89 0.86 1xdyE1 ASP 285 H -0.00 0.15 0.06 -0.55 8.40 8.05 1xdyE1 ASP 285 HA -0.00 0.27 0.78 -0.75 4.63 4.93 1xdyE1 ASP 285 HB2 0.04 0.01 0.09 -0.04 2.71 2.81 1xdyE1 ASP 285 HB3 0.04 0.02 0.05 -0.04 2.70 2.77