============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 9 0.840 28.703 99.708 0.433 -99.200 -91.000 TYR 23 0.840 20.855 90.955 -18.785 -99.200 -91.000 TYR 40 0.840 12.727 96.033 -9.889 -99.200 -91.000 TRP 43 1.040 10.067 103.247 -6.077 -99.200 -91.000 TRP6 43 1.020 8.456 101.520 -6.170 -99.200 -91.000 HIS 44 0.900 15.775 98.456 -7.725 -99.200 -91.000 TYR 47 0.840 19.055 102.150 -1.774 -99.200 -91.000 PHE 54 1.000 21.870 110.398 3.384 -99.200 -91.000 PHE 59 1.000 27.924 107.640 -7.203 -99.200 -91.000 PHE 70 1.000 33.663 91.668 -18.101 -99.200 -91.000 TYR 75 0.840 21.930 85.787 -19.943 -99.200 -91.000 TYR 78 0.840 16.060 86.834 -16.071 -99.200 -91.000 PHE 91 1.000 3.751 81.028 1.975 -99.200 -91.000 PHE 118 1.000 1.130 89.713 -3.624 -99.200 -91.000 HIS 120 0.900 -5.638 92.557 3.587 -99.200 -91.000 TYR 123 0.840 9.858 92.723 2.703 -99.200 -91.000 TYR 128 0.840 26.451 92.672 10.915 -99.200 -91.000 PHE 161 1.000 10.115 97.719 15.175 -99.200 -91.000 TYR 168 0.840 10.228 98.748 5.019 -99.200 -91.000 TYR 205 0.840 28.947 87.081 2.601 -99.200 -91.000 HIS 207 0.900 32.349 81.593 11.990 -99.200 -91.000 PHE 222 1.000 7.787 83.412 12.312 -99.200 -91.000 HIS 224 0.900 1.664 77.998 5.853 -99.200 -91.000 TRP 227 1.040 15.260 80.294 5.271 -99.200 -91.000 TRP6 227 1.020 15.368 80.506 7.620 -99.200 -91.000 TYR 230 0.840 21.572 83.312 -5.199 -99.200 -91.000 PHE 242 1.000 32.386 78.997 -8.128 -99.200 -91.000 TYR 264 0.840 26.053 73.016 5.238 -99.200 -91.000 TYR 270 0.840 22.281 76.379 1.067 -99.200 -91.000 TRP 274 1.040 16.392 75.784 5.906 -99.200 -91.000 TRP6 274 1.020 18.417 76.296 4.803 -99.200 -91.000 TRP 286 1.040 22.825 74.857 -16.894 -99.200 -91.000 TRP6 286 1.020 23.228 76.468 -18.576 -99.200 -91.000 PHE 289 1.000 19.486 80.479 -19.297 -99.200 -91.000 PHE 306 1.000 26.129 90.727 -29.853 -99.200 -91.000 HIS 319 0.900 30.615 75.603 -9.187 -99.200 -91.000 TYR 320 0.840 26.754 82.074 -7.267 -99.200 -91.000 TRP 327 1.040 7.773 75.847 9.042 -99.200 -91.000 TRP6 327 1.020 9.270 77.261 7.882 -99.200 -91.000 HIS 328 0.900 -0.052 74.679 7.650 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjeA1 GLU 2 HA -0.13 -0.00 0.29 -0.75 4.29 3.69 1rjeA1 GLU 2 HB2 -0.07 0.09 0.12 -0.04 2.09 2.18 1rjeA1 GLU 2 HB3 -0.13 -0.06 0.13 -0.04 1.99 1.89 1rjeA1 GLU 2 HG2 -0.05 0.14 0.07 -0.04 2.34 2.46 1rjeA1 GLU 2 HG3 -0.09 -0.38 -0.02 -0.04 2.34 1.81 1rjeA1 ARG 3 H -0.10 0.20 0.16 -0.55 8.46 8.17 1rjeA1 ARG 3 HA -0.13 0.08 0.51 -0.75 4.34 4.04 1rjeA1 ARG 3 HB2 -0.06 0.03 0.14 -0.04 1.90 1.97 1rjeA1 ARG 3 HB3 -0.05 0.07 0.05 -0.04 1.80 1.84 1rjeA1 ARG 3 HG2 -0.03 -0.01 0.04 -0.04 1.67 1.63 1rjeA1 ARG 3 HG3 -0.04 -0.02 0.06 -0.04 1.67 1.63 1rjeA1 ARG 3 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 1rjeA1 ARG 3 HD3 0.01 0.04 -0.01 -0.04 3.22 3.21 1rjeA1 ILE 4 H -0.08 0.10 -0.05 -0.55 8.25 7.67 1rjeA1 ILE 4 HA -0.06 0.14 0.50 -0.75 4.18 4.00 1rjeA1 ILE 4 HB -0.06 -0.04 0.10 -0.04 1.89 1.84 1rjeA1 ILE 4 HG12 -0.02 0.07 0.05 -0.04 1.49 1.55 1rjeA1 ILE 4 HG13 -0.04 -0.21 0.06 -0.04 1.21 0.98 1rjeA1 ILE 4 HG23 -0.05 0.07 -0.17 -0.04 0.93 0.74 1rjeA1 ILE 4 HD13 -0.02 0.07 0.11 -0.04 0.88 1.00 1rjeA1 ILE 5 H -0.12 0.10 -0.20 -0.55 8.25 7.48 1rjeA1 ILE 5 HA -0.30 0.13 0.54 -0.75 4.18 3.80 1rjeA1 ILE 5 HB -0.05 0.09 0.11 -0.04 1.89 1.99 1rjeA1 ILE 5 HG12 -0.14 0.06 0.10 -0.04 1.49 1.47 1rjeA1 ILE 5 HG13 -0.08 -0.08 0.06 -0.04 1.21 1.07 1rjeA1 ILE 5 HG23 0.00 -0.00 -0.01 -0.04 0.93 0.88 1rjeA1 ILE 5 HD13 0.03 0.02 0.08 -0.04 0.88 0.97 1rjeA1 GLN 6 H -0.14 0.27 -0.28 -0.55 8.47 7.78 1rjeA1 GLN 6 HA -0.02 0.05 0.58 -0.75 4.36 4.21 1rjeA1 GLN 6 HB2 -0.13 0.17 0.12 -0.04 2.15 2.27 1rjeA1 GLN 6 HB3 -0.09 -0.05 0.06 -0.04 2.02 1.89 1rjeA1 GLN 6 HG2 0.12 -0.16 0.09 -0.04 2.40 2.41 1rjeA1 GLN 6 HG3 -0.20 0.14 0.11 -0.04 2.39 2.40 1rjeA1 GLN 6 HE21 -0.32 -0.04 -0.04 -0.04 6.97 6.52 1rjeA1 GLN 6 HE22 -1.16 0.04 0.04 -0.04 7.69 6.57 1rjeA1 GLN 7 H -0.17 0.29 -0.41 -0.55 8.47 7.64 1rjeA1 GLN 7 HA -0.68 0.04 0.57 -0.75 4.36 3.54 1rjeA1 GLN 7 HB2 -0.08 0.14 0.17 -0.04 2.15 2.34 1rjeA1 GLN 7 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.05 1rjeA1 GLN 7 HG2 0.07 -0.06 0.03 -0.04 2.40 2.40 1rjeA1 GLN 7 HG3 -0.09 0.07 0.03 -0.04 2.39 2.35 1rjeA1 GLN 7 HE21 0.06 0.02 -0.01 -0.04 6.97 7.00 1rjeA1 GLN 7 HE22 0.12 -0.02 0.01 -0.04 7.69 7.76 1rjeA1 THR 8 H -0.17 0.32 -0.46 -0.55 8.28 7.41 1rjeA1 THR 8 HA -0.01 0.09 0.62 -0.75 4.39 4.33 1rjeA1 THR 8 HB 0.05 -0.03 0.10 -0.04 4.32 4.39 1rjeA1 THR 8 HG23 -0.42 0.03 0.07 -0.04 1.22 0.86 1rjeA1 ASP 9 H -0.13 0.33 -0.32 -0.55 8.40 7.73 1rjeA1 ASP 9 HA 0.05 0.10 0.56 -0.75 4.63 4.59 1rjeA1 ASP 9 HB2 -0.01 0.03 0.11 -0.04 2.71 2.81 1rjeA1 ASP 9 HB3 -0.15 0.16 0.08 -0.04 2.70 2.76 1rjeA1 TYR 10 H -0.13 0.27 -0.35 -0.55 8.29 7.54 1rjeA1 TYR 10 HA 0.06 0.08 0.48 -0.75 4.56 4.42 1rjeA1 TYR 10 HB2 0.03 0.22 0.06 -0.04 3.06 3.33 1rjeA1 TYR 10 HB3 0.04 0.01 -0.02 -0.04 2.98 2.96 1rjeA1 TYR 10 HD2 0.05 0.02 -0.04 -0.04 7.15 7.15 1rjeA1 TYR 10 HE2 0.06 0.01 -0.05 -0.04 6.85 6.83 1rjeA1 ASP 11 H 0.12 0.25 -0.35 -0.55 8.40 7.86 1rjeA1 ASP 11 HA 0.09 0.13 0.64 -0.75 4.63 4.75 1rjeA1 ASP 11 HB2 0.10 0.18 0.12 -0.04 2.71 3.07 1rjeA1 ASP 11 HB3 0.09 -0.02 -0.01 -0.04 2.70 2.73 1rjeA1 ALA 12 H 0.10 0.29 -0.19 -0.55 8.40 8.04 1rjeA1 ALA 12 HA 0.06 0.07 0.52 -0.75 4.34 4.24 1rjeA1 ALA 12 HB3 0.08 0.03 0.10 -0.04 1.41 1.58 1rjeA1 LEU 13 H 0.11 0.33 -0.32 -0.55 8.37 7.94 1rjeA1 LEU 13 HA 0.06 0.08 0.64 -0.75 4.35 4.38 1rjeA1 LEU 13 HB2 0.12 0.01 0.06 -0.04 1.64 1.79 1rjeA1 LEU 13 HB3 0.16 0.06 0.07 -0.04 1.64 1.89 1rjeA1 LEU 13 HG 0.12 -0.00 -0.10 -0.04 1.64 1.62 1rjeA1 LEU 13 HD13 0.01 -0.00 0.04 -0.04 0.93 0.93 1rjeA1 LEU 13 HD23 0.28 -0.00 -0.07 -0.04 0.89 1.06 1rjeA1 SER 14 H 0.08 0.24 -0.34 -0.55 8.46 7.90 1rjeA1 SER 14 HA 0.03 0.13 0.57 -0.75 4.49 4.46 1rjeA1 SER 14 HB2 0.05 0.08 0.06 -0.04 3.95 4.10 1rjeA1 SER 14 HB3 0.02 -0.04 -0.13 -0.04 3.93 3.73 1rjeA1 CYS 15 H 0.04 0.29 -0.34 -0.55 8.50 7.94 1rjeA1 CYS 15 HA 0.01 0.10 0.47 -0.75 4.58 4.40 1rjeA1 CYS 15 HB2 0.02 0.10 0.10 -0.04 2.97 3.14 1rjeA1 CYS 15 HB3 -0.01 -0.05 -0.02 -0.04 2.97 2.84 1rjeA1 LYS 16 H 0.03 0.30 -0.27 -0.55 8.42 7.93 1rjeA1 LYS 16 HA -0.00 0.03 0.37 -0.75 4.32 3.97 1rjeA1 LYS 16 HB2 0.03 0.13 0.15 -0.04 1.87 2.14 1rjeA1 LYS 16 HB3 0.06 0.08 0.10 -0.04 1.79 1.99 1rjeA1 LYS 16 HG2 0.13 -0.00 -0.00 -0.04 1.46 1.54 1rjeA1 LYS 16 HG3 -0.12 -0.01 -0.07 -0.04 1.46 1.22 1rjeA1 LYS 16 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 1rjeA1 LYS 16 HD3 0.01 -0.03 0.03 -0.04 1.68 1.65 1rjeA1 LYS 16 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1rjeA1 LYS 16 HE3 0.01 0.04 0.00 -0.04 2.99 2.99 1rjeA1 LEU 17 H 0.04 0.39 -0.33 -0.55 8.37 7.93 1rjeA1 LEU 17 HA 0.03 0.07 0.54 -0.75 4.35 4.24 1rjeA1 LEU 17 HB2 0.04 0.11 0.07 -0.04 1.64 1.82 1rjeA1 LEU 17 HB3 0.06 -0.02 0.03 -0.04 1.64 1.67 1rjeA1 LEU 17 HG 0.10 0.02 0.04 -0.04 1.64 1.76 1rjeA1 LEU 17 HD13 0.11 -0.01 -0.05 -0.04 0.93 0.94 1rjeA1 LEU 17 HD23 0.14 -0.00 -0.06 -0.04 0.89 0.93 1rjeA1 ALA 18 H 0.01 0.25 -0.41 -0.55 8.40 7.71 1rjeA1 ALA 18 HA 0.01 0.14 0.64 -0.75 4.34 4.38 1rjeA1 ALA 18 HB3 -0.01 0.03 0.15 -0.04 1.41 1.55 1rjeA1 ALA 19 H -0.00 0.35 -0.20 -0.55 8.40 8.01 1rjeA1 ALA 19 HA 0.01 0.06 0.56 -0.75 4.34 4.22 1rjeA1 ALA 19 HB3 0.00 0.02 0.05 -0.04 1.41 1.44 1rjeA1 ILE 20 H 0.03 0.32 -0.21 -0.55 8.25 7.84 1rjeA1 ILE 20 HA 0.07 0.29 0.47 -0.75 4.18 4.26 1rjeA1 ILE 20 HB 0.00 0.02 0.09 -0.04 1.89 1.97 1rjeA1 ILE 20 HG12 0.14 -0.04 -0.22 -0.04 1.49 1.33 1rjeA1 ILE 20 HG13 0.01 -0.06 -0.01 -0.04 1.21 1.11 1rjeA1 ILE 20 HG23 0.04 0.02 -0.10 -0.04 0.93 0.85 1rjeA1 ILE 20 HD13 -0.54 -0.00 -0.06 -0.04 0.88 0.24 1rjeA1 SER 21 H 0.04 0.22 -0.39 -0.55 8.46 7.79 1rjeA1 SER 21 HA 0.03 0.06 0.39 -0.75 4.49 4.22 1rjeA1 SER 21 HB2 0.03 0.06 0.13 -0.04 3.95 4.14 1rjeA1 SER 21 HB3 0.03 0.05 0.09 -0.04 3.93 4.06 1rjeA1 VAL 22 H 0.08 0.15 -0.38 -0.55 8.24 7.54 1rjeA1 VAL 22 HA 0.04 0.14 0.68 -0.75 4.13 4.23 1rjeA1 VAL 22 HB 0.29 -0.06 0.12 -0.04 2.12 2.43 1rjeA1 VAL 22 HG13 0.10 -0.02 -0.13 -0.04 0.97 0.88 1rjeA1 VAL 22 HG23 0.09 0.02 0.00 -0.04 0.95 1.02 1rjeA1 GLY 23 H 0.08 0.24 -0.14 -0.55 8.43 8.07 1rjeA1 GLY 23 HA2 -0.01 0.13 0.22 -0.51 4.01 3.84 1rjeA1 GLY 23 HA3 -0.07 0.15 0.76 -0.51 4.01 4.34 1rjeA1 TYR 24 H 0.19 0.11 0.09 -0.55 8.29 8.13 1rjeA1 TYR 24 HA -0.13 0.00 0.32 -0.75 4.56 4.00 1rjeA1 TYR 24 HB2 -0.02 0.01 0.18 -0.04 3.06 3.19 1rjeA1 TYR 24 HB3 -0.00 -0.08 -0.02 -0.04 2.98 2.84 1rjeA1 TYR 24 HD2 -0.28 -0.01 0.05 -0.04 7.15 6.87 1rjeA1 TYR 24 HE2 -0.60 -0.01 -0.08 -0.04 6.85 6.12 1rjeA1 LEU 25 H 0.13 0.28 -0.34 -0.55 8.37 7.90 1rjeA1 LEU 25 HA 0.02 -0.01 0.59 -0.75 4.35 4.20 1rjeA1 LEU 25 HB2 0.10 0.01 -0.15 -0.04 1.64 1.55 1rjeA1 LEU 25 HB3 -0.02 -0.02 -0.00 -0.04 1.64 1.55 1rjeA1 LEU 25 HG 0.14 -0.06 -0.35 -0.04 1.64 1.33 1rjeA1 LEU 25 HD13 0.05 0.02 -0.08 -0.04 0.93 0.87 1rjeA1 LEU 25 HD23 -0.03 0.02 0.01 -0.04 0.89 0.85 1rjeA1 PRO 26 HA -0.29 -0.04 0.35 -0.51 4.44 3.94 1rjeA1 PRO 26 HB2 -0.29 -0.01 -0.16 -0.04 2.28 1.78 1rjeA1 PRO 26 HB3 -0.80 0.02 0.03 -0.04 2.02 1.22 1rjeA1 PRO 26 HG2 -0.07 -0.02 0.08 -0.04 2.03 1.98 1rjeA1 PRO 26 HG3 -0.00 0.15 0.15 -0.04 2.03 2.29 1rjeA1 PRO 26 HD2 -0.00 0.16 0.28 -0.04 3.68 4.08 1rjeA1 PRO 26 HD3 0.11 0.07 0.15 -0.04 3.65 3.93 1rjeA1 SER 27 H -0.12 0.12 0.12 -0.55 8.46 8.04 1rjeA1 SER 27 HA -0.01 0.22 0.84 -0.75 4.49 4.80 1rjeA1 SER 27 HB2 0.20 0.25 0.17 -0.04 3.95 4.53 1rjeA1 SER 27 HB3 -0.02 -0.05 0.25 -0.04 3.93 4.06 1rjeA1 SER 28 H -0.04 0.31 0.06 -0.55 8.46 8.24 1rjeA1 SER 28 HA -0.07 -0.01 0.20 -0.75 4.49 3.86 1rjeA1 SER 28 HB2 -0.04 0.25 0.03 -0.04 3.95 4.14 1rjeA1 SER 28 HB3 -0.05 0.04 -0.01 -0.04 3.93 3.86 1rjeA1 GLY 29 H -0.02 0.01 -0.26 -0.55 8.43 7.61 1rjeA1 GLY 29 HA2 -0.02 0.20 0.58 -0.51 4.01 4.26 1rjeA1 GLY 29 HA3 -0.01 0.01 0.27 -0.51 4.01 3.77 1rjeA1 LEU 30 H -0.01 0.01 -0.03 -0.55 8.37 7.79 1rjeA1 LEU 30 HA -0.01 0.18 0.43 -0.75 4.35 4.19 1rjeA1 LEU 30 HB2 -0.06 -0.06 0.11 -0.04 1.64 1.59 1rjeA1 LEU 30 HB3 -0.05 0.11 0.03 -0.04 1.64 1.69 1rjeA1 LEU 30 HG 0.02 -0.13 0.06 -0.04 1.64 1.55 1rjeA1 LEU 30 HD13 0.00 0.01 -0.00 -0.04 0.93 0.90 1rjeA1 LEU 30 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 1rjeA1 GLN 31 H -0.06 0.31 -0.05 -0.55 8.47 8.13 1rjeA1 GLN 31 HA -0.02 0.12 0.51 -0.75 4.36 4.21 1rjeA1 GLN 31 HB2 -0.11 0.04 -0.06 -0.04 2.15 1.97 1rjeA1 GLN 31 HB3 -0.07 0.01 0.01 -0.04 2.02 1.93 1rjeA1 GLN 31 HG2 -0.10 0.01 -0.05 -0.04 2.40 2.21 1rjeA1 GLN 31 HG3 -0.12 -0.02 0.10 -0.04 2.39 2.31 1rjeA1 GLN 31 HE21 -0.82 -0.01 0.00 -0.04 6.97 6.10 1rjeA1 GLN 31 HE22 -0.31 0.12 -0.13 -0.04 7.69 7.34 1rjeA1 ARG 32 H -0.02 -0.00 -0.86 -0.55 8.46 7.02 1rjeA1 ARG 32 HA -0.02 0.16 0.24 -0.75 4.34 3.97 1rjeA1 ARG 32 HB2 0.03 0.13 -0.10 -0.04 1.90 1.93 1rjeA1 ARG 32 HB3 -0.00 -0.06 0.11 -0.04 1.80 1.81 1rjeA1 ARG 32 HG2 0.00 0.09 -0.03 -0.04 1.67 1.69 1rjeA1 ARG 32 HG3 0.02 0.07 -0.42 -0.04 1.67 1.30 1rjeA1 ARG 32 HD2 0.08 0.01 -0.09 -0.04 3.22 3.18 1rjeA1 ARG 32 HD3 0.03 -0.05 -0.04 -0.04 3.22 3.12 1rjeA1 LEU 33 H -0.04 -0.01 -0.18 -0.55 8.37 7.60 1rjeA1 LEU 33 HA -0.02 0.14 0.62 -0.75 4.35 4.33 1rjeA1 LEU 33 HB2 -0.07 -0.09 -0.10 -0.04 1.64 1.35 1rjeA1 LEU 33 HB3 -0.03 -0.08 -0.26 -0.04 1.64 1.23 1rjeA1 LEU 33 HG -0.06 0.04 -0.32 -0.04 1.64 1.26 1rjeA1 LEU 33 HD13 -0.25 -0.02 -0.15 -0.04 0.93 0.47 1rjeA1 LEU 33 HD23 0.08 0.04 -0.12 -0.04 0.89 0.85 1rjeA1 SER 34 H -0.03 0.07 0.09 -0.55 8.46 8.05 1rjeA1 SER 34 HA -0.04 0.24 0.54 -0.75 4.49 4.49 1rjeA1 SER 34 HB2 -0.04 -0.11 0.22 -0.04 3.95 3.98 1rjeA1 SER 34 HB3 -0.04 0.21 0.11 -0.04 3.93 4.17 1rjeA1 VAL 35 H -0.04 0.20 0.16 -0.55 8.24 8.01 1rjeA1 VAL 35 HA -0.04 0.17 0.50 -0.75 4.13 4.00 1rjeA1 VAL 35 HB -0.03 -0.03 0.14 -0.04 2.12 2.15 1rjeA1 VAL 35 HG13 -0.04 0.02 -0.08 -0.04 0.97 0.84 1rjeA1 VAL 35 HG23 -0.03 0.03 0.05 -0.04 0.95 0.95 1rjeA1 ASP 36 H -0.04 0.10 -0.00 -0.55 8.40 7.90 1rjeA1 ASP 36 HA -0.07 0.16 0.53 -0.75 4.63 4.49 1rjeA1 ASP 36 HB2 -0.04 -0.01 0.09 -0.04 2.71 2.71 1rjeA1 ASP 36 HB3 -0.06 0.08 -0.01 -0.04 2.70 2.66 1rjeA1 LEU 37 H -0.05 0.04 -0.21 -0.55 8.37 7.60 1rjeA1 LEU 37 HA -0.15 0.12 0.42 -0.75 4.35 3.97 1rjeA1 LEU 37 HB2 -0.01 -0.19 0.08 -0.04 1.64 1.48 1rjeA1 LEU 37 HB3 0.05 0.08 0.05 -0.04 1.64 1.78 1rjeA1 LEU 37 HG -0.00 -0.07 0.00 -0.04 1.64 1.53 1rjeA1 LEU 37 HD13 0.03 0.04 0.03 -0.04 0.93 1.00 1rjeA1 LEU 37 HD23 0.12 0.02 -0.02 -0.04 0.89 0.97 1rjeA1 SER 38 H -0.06 0.26 -0.60 -0.55 8.46 7.51 1rjeA1 SER 38 HA -0.03 0.07 0.63 -0.75 4.49 4.40 1rjeA1 SER 38 HB2 -0.05 0.10 0.08 -0.04 3.95 4.04 1rjeA1 SER 38 HB3 -0.05 0.02 -0.02 -0.04 3.93 3.83 1rjeA1 LYS 39 H -0.09 0.31 -0.17 -0.55 8.42 7.91 1rjeA1 LYS 39 HA -0.07 0.10 0.58 -0.75 4.32 4.17 1rjeA1 LYS 39 HB2 -0.07 0.03 0.14 -0.04 1.87 1.93 1rjeA1 LYS 39 HB3 -0.11 0.14 0.21 -0.04 1.79 1.99 1rjeA1 LYS 39 HG2 -0.14 0.00 -0.16 -0.04 1.46 1.12 1rjeA1 LYS 39 HG3 -0.10 -0.05 0.04 -0.04 1.46 1.32 1rjeA1 LYS 39 HD2 -0.06 0.01 0.02 -0.04 1.69 1.62 1rjeA1 LYS 39 HD3 -0.07 0.00 0.02 -0.04 1.68 1.60 1rjeA1 LYS 39 HE2 -0.08 -0.01 -0.03 -0.04 2.99 2.83 1rjeA1 LYS 39 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 1rjeA1 LYS 40 H -0.28 0.31 -0.21 -0.55 8.42 7.70 1rjeA1 LYS 40 HA -0.71 0.05 0.44 -0.75 4.32 3.35 1rjeA1 LYS 40 HB2 -0.80 0.03 0.04 -0.04 1.87 1.10 1rjeA1 LYS 40 HB3 -2.51 0.00 -0.03 -0.04 1.79 -0.79 1rjeA1 LYS 40 HG2 -0.34 0.17 0.01 -0.04 1.46 1.26 1rjeA1 LYS 40 HG3 -0.33 -0.02 -0.11 -0.04 1.46 0.96 1rjeA1 LYS 40 HD2 -0.48 0.02 -0.04 -0.04 1.69 1.14 1rjeA1 LYS 40 HD3 -0.43 -0.04 -0.06 -0.04 1.68 1.11 1rjeA1 LYS 40 HE2 -0.09 -0.01 -0.05 -0.04 2.99 2.80 1rjeA1 LYS 40 HE3 -0.13 -0.02 -0.06 -0.04 2.99 2.75 1rjeA1 TYR 41 H -0.08 0.28 -0.47 -0.55 8.29 7.47 1rjeA1 TYR 41 HA 0.25 0.05 0.45 -0.75 4.56 4.55 1rjeA1 TYR 41 HB2 0.03 0.18 0.17 -0.04 3.06 3.40 1rjeA1 TYR 41 HB3 -0.02 0.14 0.10 -0.04 2.98 3.16 1rjeA1 TYR 41 HD2 0.07 0.08 -0.15 -0.04 7.15 7.10 1rjeA1 TYR 41 HE2 -0.05 -0.00 -0.08 -0.04 6.85 6.67 1rjeA1 THR 42 H 0.05 0.35 -0.27 -0.55 8.28 7.86 1rjeA1 THR 42 HA 0.08 0.07 0.52 -0.75 4.39 4.31 1rjeA1 THR 42 HB -0.01 0.09 0.11 -0.04 4.32 4.47 1rjeA1 THR 42 HG23 0.03 -0.00 -0.05 -0.04 1.22 1.15 1rjeA1 GLU 43 H -0.14 0.36 -0.25 -0.55 8.60 8.02 1rjeA1 GLU 43 HA -0.00 0.06 0.43 -0.75 4.29 4.02 1rjeA1 GLU 43 HB2 -0.31 0.06 0.12 -0.04 2.09 1.92 1rjeA1 GLU 43 HB3 -0.10 -0.07 0.02 -0.04 1.99 1.79 1rjeA1 GLU 43 HG2 -0.05 -0.05 0.01 -0.04 2.34 2.21 1rjeA1 GLU 43 HG3 -0.09 0.11 0.05 -0.04 2.34 2.37 1rjeA1 TRP 44 H 0.02 0.44 -0.31 -0.55 7.97 7.57 1rjeA1 TRP 44 HA -0.02 0.03 0.52 -0.75 4.62 4.39 1rjeA1 TRP 44 HB2 -0.10 0.12 0.13 -0.04 3.23 3.33 1rjeA1 TRP 44 HB3 -0.17 -0.05 -0.04 -0.04 3.23 2.93 1rjeA1 TRP 44 HD1 -0.02 -0.13 -0.23 -0.04 7.22 6.80 1rjeA1 TRP 44 HE1 -0.03 0.11 -0.08 -0.04 10.20 10.17 1rjeA1 TRP 44 HE3 -0.04 0.01 -0.11 -0.04 7.59 7.41 1rjeA1 TRP 44 HZ2 -0.03 0.04 -0.06 -0.04 7.44 7.35 1rjeA1 TRP 44 HZ3 0.03 -0.02 -0.22 -0.04 7.13 6.88 1rjeA1 TRP 44 HH2 -0.02 0.06 -0.18 -0.04 7.19 7.02 1rjeA1 HIS 45 H 0.24 0.37 -0.20 -0.55 8.41 8.28 1rjeA1 HIS 45 HA 0.05 0.07 0.52 -0.75 4.63 4.52 1rjeA1 HIS 45 HB2 -0.05 0.16 0.13 -0.04 3.26 3.46 1rjeA1 HIS 45 HB3 -0.01 -0.03 -0.03 -0.04 3.20 3.08 1rjeA1 HIS 45 HD2 -0.12 -0.03 -0.04 -0.04 6.97 6.74 1rjeA1 HIS 45 HE1 -0.96 0.01 -0.03 -0.04 7.75 6.72 1rjeA1 ARG 46 H 0.14 0.44 -0.18 -0.55 8.46 8.31 1rjeA1 ARG 46 HA 0.12 0.07 0.51 -0.75 4.34 4.29 1rjeA1 ARG 46 HB2 0.07 0.05 0.12 -0.04 1.90 2.10 1rjeA1 ARG 46 HB3 0.07 -0.05 0.00 -0.04 1.80 1.78 1rjeA1 ARG 46 HG2 0.06 -0.04 0.03 -0.04 1.67 1.69 1rjeA1 ARG 46 HG3 0.08 0.06 0.07 -0.04 1.67 1.83 1rjeA1 ARG 46 HD2 0.03 0.02 -0.05 -0.04 3.22 3.19 1rjeA1 ARG 46 HD3 0.03 0.01 -0.15 -0.04 3.22 3.07 1rjeA1 SER 47 H 0.13 0.34 -0.39 -0.55 8.46 8.00 1rjeA1 SER 47 HA 0.07 0.05 0.58 -0.75 4.49 4.44 1rjeA1 SER 47 HB2 0.10 0.16 0.15 -0.04 3.95 4.32 1rjeA1 SER 47 HB3 0.16 0.11 0.07 -0.04 3.93 4.22 1rjeA1 TYR 48 H 0.22 0.25 -0.52 -0.55 8.29 7.68 1rjeA1 TYR 48 HA 0.04 0.08 0.62 -0.75 4.56 4.54 1rjeA1 TYR 48 HB2 -0.04 0.20 0.14 -0.04 3.06 3.32 1rjeA1 TYR 48 HB3 0.02 0.11 0.06 -0.04 2.98 3.13 1rjeA1 TYR 48 HD2 -0.02 0.02 -0.13 -0.04 7.15 6.98 1rjeA1 TYR 48 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.73 1rjeA1 LEU 49 H 0.19 0.33 -0.24 -0.55 8.37 8.12 1rjeA1 LEU 49 HA 0.22 0.07 0.54 -0.75 4.35 4.43 1rjeA1 LEU 49 HB2 0.18 0.05 0.09 -0.04 1.64 1.92 1rjeA1 LEU 49 HB3 0.16 0.14 0.15 -0.04 1.64 2.06 1rjeA1 LEU 49 HG 0.37 -0.02 -0.22 -0.04 1.64 1.73 1rjeA1 LEU 49 HD13 0.12 -0.01 -0.02 -0.04 0.93 0.98 1rjeA1 LEU 49 HD23 0.11 0.01 -0.02 -0.04 0.89 0.94 1rjeA1 ILE 50 H 0.09 0.37 -0.10 -0.55 8.25 8.06 1rjeA1 ILE 50 HA -0.03 0.08 0.48 -0.75 4.18 3.95 1rjeA1 ILE 50 HB 0.03 0.03 0.16 -0.04 1.89 2.07 1rjeA1 ILE 50 HG12 0.01 -0.02 0.04 -0.04 1.49 1.48 1rjeA1 ILE 50 HG13 0.07 0.00 0.05 -0.04 1.21 1.29 1rjeA1 ILE 50 HG23 -0.04 -0.00 -0.10 -0.04 0.93 0.75 1rjeA1 ILE 50 HD13 0.04 0.01 -0.02 -0.04 0.88 0.87 1rjeA1 THR 51 H 0.00 0.33 -0.35 -0.55 8.28 7.72 1rjeA1 THR 51 HA -0.04 0.06 0.52 -0.75 4.39 4.18 1rjeA1 THR 51 HB -0.10 0.06 0.10 -0.04 4.32 4.34 1rjeA1 THR 51 HG23 0.13 0.02 0.07 -0.04 1.22 1.39 1rjeA1 LEU 52 H -0.00 0.29 -0.46 -0.55 8.37 7.66 1rjeA1 LEU 52 HA 0.06 0.03 0.46 -0.75 4.35 4.14 1rjeA1 LEU 52 HB2 0.02 0.15 0.12 -0.04 1.64 1.89 1rjeA1 LEU 52 HB3 0.16 0.15 0.10 -0.04 1.64 2.01 1rjeA1 LEU 52 HG 0.10 -0.06 -0.24 -0.04 1.64 1.40 1rjeA1 LEU 52 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 1rjeA1 LEU 52 HD23 0.10 0.00 -0.12 -0.04 0.89 0.83 1rjeA1 LYS 53 H -0.09 0.29 -0.44 -0.55 8.42 7.62 1rjeA1 LYS 53 HA -0.24 0.11 0.54 -0.75 4.32 3.98 1rjeA1 LYS 53 HB2 -1.03 0.05 0.13 -0.04 1.87 0.98 1rjeA1 LYS 53 HB3 -0.41 0.19 0.10 -0.04 1.79 1.62 1rjeA1 LYS 53 HG2 -0.47 -0.03 -0.08 -0.04 1.46 0.84 1rjeA1 LYS 53 HG3 -1.62 -0.05 0.03 -0.04 1.46 -0.21 1rjeA1 LYS 53 HD2 -0.68 -0.02 -0.01 -0.04 1.69 0.94 1rjeA1 LYS 53 HD3 -0.41 0.05 -0.00 -0.04 1.68 1.28 1rjeA1 LYS 53 HE2 -0.24 -0.03 -0.03 -0.04 2.99 2.65 1rjeA1 LYS 53 HE3 -0.18 -0.01 -0.03 -0.04 2.99 2.73 1rjeA1 LYS 54 H -0.16 0.26 -0.24 -0.55 8.42 7.73 1rjeA1 LYS 54 HA -0.21 0.03 0.39 -0.75 4.32 3.78 1rjeA1 LYS 54 HB2 -0.22 0.00 0.12 -0.04 1.87 1.74 1rjeA1 LYS 54 HB3 -0.38 0.15 0.09 -0.04 1.79 1.62 1rjeA1 LYS 54 HG2 -0.49 -0.01 -0.05 -0.04 1.46 0.86 1rjeA1 LYS 54 HG3 -0.26 -0.04 0.04 -0.04 1.46 1.16 1rjeA1 LYS 54 HD2 -0.23 -0.02 -0.01 -0.04 1.69 1.39 1rjeA1 LYS 54 HD3 -0.59 0.04 -0.03 -0.04 1.68 1.05 1rjeA1 LYS 54 HE2 -0.23 0.03 -0.02 -0.04 2.99 2.73 1rjeA1 LYS 54 HE3 -0.47 -0.01 -0.04 -0.04 2.99 2.43 1rjeA1 PHE 55 H 0.04 0.26 -0.36 -0.55 8.34 7.72 1rjeA1 PHE 55 HA -0.03 0.14 0.61 -0.75 4.62 4.58 1rjeA1 PHE 55 HB2 -0.05 0.07 0.06 -0.04 3.15 3.19 1rjeA1 PHE 55 HB3 -0.02 -0.08 0.08 -0.04 3.06 3.00 1rjeA1 PHE 55 HD2 -0.05 0.07 -0.02 -0.04 7.28 7.24 1rjeA1 PHE 55 HE2 -0.04 0.01 -0.05 -0.04 7.38 7.26 1rjeA1 PHE 55 HZ -0.03 0.04 -0.01 -0.04 7.32 7.29 1rjeA1 SER 56 H 0.03 0.38 -0.41 -0.55 8.46 7.90 1rjeA1 SER 56 HA 0.05 0.01 0.55 -0.75 4.49 4.34 1rjeA1 SER 56 HB2 0.09 0.17 -0.32 -0.04 3.95 3.85 1rjeA1 SER 56 HB3 0.04 -0.04 0.05 -0.04 3.93 3.93 1rjeA1 ARG 57 H 0.03 0.16 0.16 -0.55 8.46 8.26 1rjeA1 ARG 57 HA 0.07 0.23 0.73 -0.75 4.34 4.62 1rjeA1 ARG 57 HB2 0.01 0.10 0.11 -0.04 1.90 2.07 1rjeA1 ARG 57 HB3 0.03 -0.04 0.10 -0.04 1.80 1.85 1rjeA1 ARG 57 HG2 0.06 -0.04 -0.05 -0.04 1.67 1.60 1rjeA1 ARG 57 HG3 0.04 0.05 0.07 -0.04 1.67 1.79 1rjeA1 ARG 57 HD2 0.01 0.04 0.01 -0.04 3.22 3.24 1rjeA1 ARG 57 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 1rjeA1 ARG 58 H 0.03 0.08 0.07 -0.55 8.46 8.09 1rjeA1 ARG 58 HA 0.02 0.16 0.52 -0.75 4.34 4.29 1rjeA1 ARG 58 HB2 0.03 0.03 0.12 -0.04 1.90 2.04 1rjeA1 ARG 58 HB3 0.03 -0.01 0.09 -0.04 1.80 1.87 1rjeA1 ARG 58 HG2 0.03 -0.00 -0.12 -0.04 1.67 1.54 1rjeA1 ARG 58 HG3 0.03 0.03 0.05 -0.04 1.67 1.74 1rjeA1 ARG 58 HD2 0.06 -0.01 -0.02 -0.04 3.22 3.21 1rjeA1 ARG 58 HD3 0.04 0.03 -0.01 -0.04 3.22 3.25 1rjeA1 ALA 59 H -0.04 0.09 -0.14 -0.55 8.40 7.77 1rjeA1 ALA 59 HA -0.51 0.09 0.47 -0.75 4.34 3.64 1rjeA1 ALA 59 HB3 -0.43 0.05 0.01 -0.04 1.41 1.00 1rjeA1 PHE 60 H 0.09 0.26 -0.40 -0.55 8.34 7.74 1rjeA1 PHE 60 HA -0.07 0.07 0.49 -0.75 4.62 4.36 1rjeA1 PHE 60 HB2 -0.03 0.11 -0.11 -0.04 3.15 3.08 1rjeA1 PHE 60 HB3 -0.04 0.10 0.13 -0.04 3.06 3.21 1rjeA1 PHE 60 HD2 -0.01 0.06 -0.06 -0.04 7.28 7.22 1rjeA1 PHE 60 HE2 0.00 0.00 -0.06 -0.04 7.38 7.28 1rjeA1 PHE 60 HZ -0.00 0.01 -0.02 -0.04 7.32 7.26 1rjeA1 GLY 61 H 0.02 0.25 -0.46 -0.55 8.43 7.69 1rjeA1 GLY 61 HA2 -0.14 0.06 0.47 -0.51 4.01 3.89 1rjeA1 GLY 61 HA3 -0.02 0.12 0.31 -0.51 4.01 3.91 1rjeA1 LYS 62 H -0.10 0.33 -0.19 -0.55 8.42 7.91 1rjeA1 LYS 62 HA -0.04 0.09 0.56 -0.75 4.32 4.18 1rjeA1 LYS 62 HB2 -0.07 0.05 0.09 -0.04 1.87 1.90 1rjeA1 LYS 62 HB3 0.04 -0.02 0.01 -0.04 1.79 1.77 1rjeA1 LYS 62 HG2 0.02 -0.01 0.01 -0.04 1.46 1.44 1rjeA1 LYS 62 HG3 -0.01 0.11 0.06 -0.04 1.46 1.58 1rjeA1 LYS 62 HD2 0.08 -0.03 -0.03 -0.04 1.69 1.68 1rjeA1 LYS 62 HD3 0.12 -0.01 -0.01 -0.04 1.68 1.75 1rjeA1 LYS 62 HE2 0.06 0.02 -0.01 -0.04 2.99 3.01 1rjeA1 LYS 62 HE3 0.04 0.00 -0.01 -0.04 2.99 2.98 1rjeA1 VAL 63 H -0.16 0.29 -0.29 -0.55 8.24 7.53 1rjeA1 VAL 63 HA -0.02 0.12 0.54 -0.75 4.13 4.01 1rjeA1 VAL 63 HB -0.12 0.07 0.13 -0.04 2.12 2.15 1rjeA1 VAL 63 HG13 0.01 -0.01 -0.20 -0.04 0.97 0.73 1rjeA1 VAL 63 HG23 -0.03 0.05 0.05 -0.04 0.95 0.98 1rjeA1 ASP 64 H -0.35 0.41 -0.19 -0.55 8.40 7.72 1rjeA1 ASP 64 HA -0.21 0.08 0.43 -0.75 4.63 4.17 1rjeA1 ASP 64 HB2 -1.10 0.07 0.13 -0.04 2.71 1.76 1rjeA1 ASP 64 HB3 -0.52 0.04 0.15 -0.04 2.70 2.33 1rjeA1 LYS 65 H -0.14 0.35 -0.18 -0.55 8.42 7.89 1rjeA1 LYS 65 HA -0.07 0.08 0.44 -0.75 4.32 4.02 1rjeA1 LYS 65 HB2 -0.05 0.08 0.13 -0.04 1.87 1.99 1rjeA1 LYS 65 HB3 -0.03 -0.03 -0.01 -0.04 1.79 1.69 1rjeA1 LYS 65 HG2 -0.04 -0.04 0.03 -0.04 1.46 1.37 1rjeA1 LYS 65 HG3 -0.08 0.04 0.11 -0.04 1.46 1.48 1rjeA1 LYS 65 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 1rjeA1 LYS 65 HD3 -0.02 -0.04 0.01 -0.04 1.68 1.59 1rjeA1 LYS 65 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 1rjeA1 LYS 65 HE3 -0.04 -0.01 0.08 -0.04 2.99 2.98 1rjeA1 ALA 66 H -0.05 0.29 -0.32 -0.55 8.40 7.78 1rjeA1 ALA 66 HA -0.00 0.07 0.45 -0.75 4.34 4.11 1rjeA1 ALA 66 HB3 0.02 0.02 0.06 -0.04 1.41 1.46 1rjeA1 MET 67 H -0.04 0.25 -0.43 -0.55 8.47 7.70 1rjeA1 MET 67 HA -0.01 0.11 0.45 -0.75 4.52 4.32 1rjeA1 MET 67 HB2 -0.01 0.01 0.16 -0.04 2.15 2.27 1rjeA1 MET 67 HB3 -0.05 0.08 0.19 -0.04 2.03 2.21 1rjeA1 MET 67 HG2 -0.01 0.02 -0.36 -0.04 2.63 2.24 1rjeA1 MET 67 HG3 0.00 -0.08 -0.24 -0.04 2.56 2.20 1rjeA1 MET 67 HE3 -0.02 0.01 -0.01 -0.04 2.10 2.03 1rjeA1 ARG 68 H -0.05 0.37 -0.15 -0.55 8.46 8.08 1rjeA1 ARG 68 HA -0.04 0.11 0.52 -0.75 4.34 4.18 1rjeA1 ARG 68 HB2 -0.05 0.06 0.09 -0.04 1.90 1.96 1rjeA1 ARG 68 HB3 -0.04 -0.04 0.09 -0.04 1.80 1.77 1rjeA1 ARG 68 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.62 1rjeA1 ARG 68 HG3 -0.04 0.06 0.06 -0.04 1.67 1.72 1rjeA1 ARG 68 HD2 -0.02 -0.03 0.01 -0.04 3.22 3.14 1rjeA1 ARG 68 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 1rjeA1 SER 69 H -0.05 0.19 -0.54 -0.55 8.46 7.52 1rjeA1 SER 69 HA -0.17 0.14 0.75 -0.75 4.49 4.46 1rjeA1 SER 69 HB2 -0.07 -0.10 0.14 -0.04 3.95 3.88 1rjeA1 SER 69 HB3 -0.05 0.03 0.06 -0.04 3.93 3.92 1rjeA1 SER 70 H -0.09 0.27 -0.55 -0.55 8.46 7.54 1rjeA1 SER 70 HA 0.01 -0.04 0.50 -0.75 4.49 4.21 1rjeA1 SER 70 HB2 -0.01 0.16 0.13 -0.04 3.95 4.18 1rjeA1 SER 70 HB3 -0.03 0.06 0.06 -0.04 3.93 3.98 1rjeA1 PHE 71 H 0.24 0.03 0.19 -0.55 8.34 8.24 1rjeA1 PHE 71 HA 0.04 0.29 0.71 -0.75 4.62 4.91 1rjeA1 PHE 71 HB2 0.03 -0.12 0.14 -0.04 3.15 3.16 1rjeA1 PHE 71 HB3 0.04 -0.10 0.14 -0.04 3.06 3.10 1rjeA1 PHE 71 HD2 0.03 -0.03 0.08 -0.04 7.28 7.32 1rjeA1 PHE 71 HE2 0.02 0.01 0.02 -0.04 7.38 7.39 1rjeA1 PHE 71 HZ 0.02 -0.01 0.00 -0.04 7.32 7.30 1rjeA1 PRO 72 HA 0.17 0.15 0.42 -0.51 4.44 4.66 1rjeA1 PRO 72 HB2 0.18 -0.07 -0.04 -0.04 2.28 2.32 1rjeA1 PRO 72 HB3 0.27 0.07 -0.14 -0.04 2.02 2.17 1rjeA1 PRO 72 HG2 0.21 0.16 0.10 -0.04 2.03 2.45 1rjeA1 PRO 72 HG3 0.19 0.10 0.04 -0.04 2.03 2.32 1rjeA1 PRO 72 HD2 0.34 0.03 0.24 -0.04 3.68 4.24 1rjeA1 PRO 72 HD3 0.18 0.28 0.22 -0.04 3.65 4.29 1rjeA1 VAL 73 H 0.16 0.14 -0.20 -0.55 8.24 7.79 1rjeA1 VAL 73 HA 0.06 0.10 0.38 -0.75 4.13 3.93 1rjeA1 VAL 73 HB 0.03 -0.01 0.06 -0.04 2.12 2.16 1rjeA1 VAL 73 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1rjeA1 VAL 73 HG23 0.01 0.01 -0.10 -0.04 0.95 0.83 1rjeA1 MET 74 H 0.12 0.20 -0.21 -0.55 8.47 8.02 1rjeA1 MET 74 HA 0.04 0.08 0.54 -0.75 4.52 4.42 1rjeA1 MET 74 HB2 0.09 0.10 0.08 -0.04 2.15 2.38 1rjeA1 MET 74 HB3 0.04 0.04 0.04 -0.04 2.03 2.11 1rjeA1 MET 74 HG2 0.10 -0.10 0.00 -0.04 2.63 2.60 1rjeA1 MET 74 HG3 0.12 0.08 0.03 -0.04 2.56 2.75 1rjeA1 MET 74 HE3 0.07 0.01 -0.02 -0.04 2.10 2.13 1rjeA1 ASN 75 H -0.03 0.33 -0.32 -0.55 8.53 7.95 1rjeA1 ASN 75 HA -0.25 0.09 0.60 -0.75 4.76 4.45 1rjeA1 ASN 75 HB2 -0.48 0.11 0.05 -0.04 2.88 2.52 1rjeA1 ASN 75 HB3 -1.32 -0.03 0.02 -0.04 2.79 1.42 1rjeA1 ASN 75 HD21 0.01 0.11 -0.33 -0.04 7.03 6.78 1rjeA1 ASN 75 HD22 0.03 -0.09 -0.22 -0.04 7.74 7.42 1rjeA1 TYR 76 H 0.07 0.33 -0.26 -0.55 8.29 7.88 1rjeA1 TYR 76 HA -0.04 0.11 0.66 -0.75 4.56 4.54 1rjeA1 TYR 76 HB2 -0.05 0.10 0.16 -0.04 3.06 3.23 1rjeA1 TYR 76 HB3 -0.09 -0.03 -0.04 -0.04 2.98 2.78 1rjeA1 TYR 76 HD2 -0.12 0.11 -0.00 -0.04 7.15 7.09 1rjeA1 TYR 76 HE2 0.16 0.04 -0.06 -0.04 6.85 6.95 1rjeA1 GLY 77 H 0.04 0.25 -0.26 -0.55 8.43 7.91 1rjeA1 GLY 77 HA2 0.04 0.06 0.49 -0.51 4.01 4.09 1rjeA1 GLY 77 HA3 -0.02 0.09 0.26 -0.51 4.01 3.83 1rjeA1 THR 78 H -0.06 0.28 -0.34 -0.55 8.28 7.61 1rjeA1 THR 78 HA -0.09 0.08 0.53 -0.75 4.39 4.16 1rjeA1 THR 78 HB -0.08 0.08 0.02 -0.04 4.32 4.30 1rjeA1 THR 78 HG23 -0.04 0.02 -0.22 -0.04 1.22 0.94 1rjeA1 TYR 79 H 0.04 0.29 -0.35 -0.55 8.29 7.71 1rjeA1 TYR 79 HA -0.03 0.05 0.42 -0.75 4.56 4.25 1rjeA1 TYR 79 HB2 0.00 0.07 0.09 -0.04 3.06 3.18 1rjeA1 TYR 79 HB3 -0.08 0.07 0.17 -0.04 2.98 3.10 1rjeA1 TYR 79 HD2 0.04 0.08 -0.09 -0.04 7.15 7.14 1rjeA1 TYR 79 HE2 0.05 0.01 -0.02 -0.04 6.85 6.85 1rjeA1 LEU 80 H 0.13 0.45 -0.19 -0.55 8.37 8.22 1rjeA1 LEU 80 HA -0.11 0.06 0.39 -0.75 4.35 3.93 1rjeA1 LEU 80 HB2 0.10 0.06 0.05 -0.04 1.64 1.81 1rjeA1 LEU 80 HB3 0.12 -0.03 -0.01 -0.04 1.64 1.67 1rjeA1 LEU 80 HG 0.36 0.04 0.06 -0.04 1.64 2.06 1rjeA1 LEU 80 HD13 0.11 0.03 -0.03 -0.04 0.93 1.00 1rjeA1 LEU 80 HD23 0.36 -0.01 -0.08 -0.04 0.89 1.12 1rjeA1 ARG 81 H -0.08 0.25 -0.53 -0.55 8.46 7.56 1rjeA1 ARG 81 HA -0.20 0.04 0.43 -0.75 4.34 3.85 1rjeA1 ARG 81 HB2 -0.28 0.20 0.15 -0.04 1.90 1.92 1rjeA1 ARG 81 HB3 -0.22 0.10 0.11 -0.04 1.80 1.75 1rjeA1 ARG 81 HG2 -0.45 -0.01 -0.14 -0.04 1.67 1.03 1rjeA1 ARG 81 HG3 -1.55 -0.06 0.04 -0.04 1.67 0.06 1rjeA1 ARG 81 HD2 -0.59 -0.03 -0.03 -0.04 3.22 2.52 1rjeA1 ARG 81 HD3 -0.26 0.03 -0.03 -0.04 3.22 2.92 1rjeA1 THR 82 H -0.15 0.34 -0.36 -0.55 8.28 7.56 1rjeA1 THR 82 HA -0.09 0.09 0.54 -0.75 4.39 4.18 1rjeA1 THR 82 HB -0.12 0.05 0.13 -0.04 4.32 4.34 1rjeA1 THR 82 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 1rjeA1 VAL 83 H -0.28 0.58 0.05 -0.55 8.24 8.04 1rjeA1 VAL 83 HA -0.14 0.08 0.44 -0.75 4.13 3.76 1rjeA1 VAL 83 HB -0.21 -0.03 0.05 -0.04 2.12 1.89 1rjeA1 VAL 83 HG13 -0.45 0.02 0.06 -0.04 0.97 0.56 1rjeA1 VAL 83 HG23 -0.49 0.07 -0.11 -0.04 0.95 0.38 1rjeA1 GLY 84 H -0.11 0.26 -0.49 -0.55 8.43 7.54 1rjeA1 GLY 84 HA2 -0.03 0.10 0.56 -0.51 4.01 4.13 1rjeA1 GLY 84 HA3 -0.01 0.16 0.23 -0.51 4.01 3.89 1rjeA1 ILE 85 H -0.04 0.30 -0.21 -0.55 8.25 7.75 1rjeA1 ILE 85 HA 0.00 0.08 0.46 -0.75 4.18 3.97 1rjeA1 ILE 85 HB -0.03 0.11 0.12 -0.04 1.89 2.05 1rjeA1 ILE 85 HG12 0.05 -0.03 -0.04 -0.04 1.49 1.42 1rjeA1 ILE 85 HG13 0.01 -0.01 0.04 -0.04 1.21 1.20 1rjeA1 ILE 85 HG23 0.00 -0.01 -0.05 -0.04 0.93 0.83 1rjeA1 ILE 85 HD13 -0.06 0.01 0.06 -0.04 0.88 0.85 1rjeA1 ASP 86 H -0.04 0.29 -0.32 -0.55 8.40 7.79 1rjeA1 ASP 86 HA 0.01 0.06 0.47 -0.75 4.63 4.41 1rjeA1 ASP 86 HB2 -0.05 -0.03 0.09 -0.04 2.71 2.68 1rjeA1 ASP 86 HB3 -0.01 0.08 -0.05 -0.04 2.70 2.68 1rjeA1 ALA 87 H -0.02 0.28 -0.42 -0.55 8.40 7.69 1rjeA1 ALA 87 HA 0.00 0.14 0.47 -0.75 4.34 4.21 1rjeA1 ALA 87 HB3 -0.01 0.04 0.09 -0.04 1.41 1.49 1rjeA1 ALA 88 H -0.00 0.26 -0.38 -0.55 8.40 7.73 1rjeA1 ALA 88 HA 0.01 0.08 0.51 -0.75 4.34 4.20 1rjeA1 ALA 88 HB3 -0.01 0.02 0.00 -0.04 1.41 1.39 1rjeA1 ILE 89 H -0.01 0.30 -0.26 -0.55 8.25 7.73 1rjeA1 ILE 89 HA -0.06 0.07 0.46 -0.75 4.18 3.89 1rjeA1 ILE 89 HB 0.00 0.06 0.17 -0.04 1.89 2.08 1rjeA1 ILE 89 HG12 -0.07 -0.03 -0.02 -0.04 1.49 1.32 1rjeA1 ILE 89 HG13 -0.04 0.03 0.03 -0.04 1.21 1.19 1rjeA1 ILE 89 HG23 -0.03 -0.00 -0.17 -0.04 0.93 0.68 1rjeA1 ILE 89 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.71 1rjeA1 LEU 90 H 0.02 0.52 -0.14 -0.55 8.37 8.23 1rjeA1 LEU 90 HA 0.02 0.06 0.28 -0.75 4.35 3.96 1rjeA1 LEU 90 HB2 0.06 0.07 0.07 -0.04 1.64 1.79 1rjeA1 LEU 90 HB3 0.13 -0.02 -0.02 -0.04 1.64 1.69 1rjeA1 LEU 90 HG 0.08 -0.06 0.06 -0.04 1.64 1.68 1rjeA1 LEU 90 HD13 0.05 0.02 -0.13 -0.04 0.93 0.82 1rjeA1 LEU 90 HD23 0.30 -0.01 -0.05 -0.04 0.89 1.08 1rjeA1 GLU 91 H 0.03 0.28 -0.40 -0.55 8.60 7.97 1rjeA1 GLU 91 HA 0.02 0.06 0.57 -0.75 4.29 4.19 1rjeA1 GLU 91 HB2 0.04 0.13 0.10 -0.04 2.09 2.32 1rjeA1 GLU 91 HB3 0.03 -0.03 -0.06 -0.04 1.99 1.89 1rjeA1 GLU 91 HG2 0.01 -0.05 0.04 -0.04 2.34 2.31 1rjeA1 GLU 91 HG3 0.02 0.05 0.04 -0.04 2.34 2.41 1rjeA1 PHE 92 H 0.11 0.31 -0.34 -0.55 8.34 7.86 1rjeA1 PHE 92 HA -0.09 0.05 0.54 -0.75 4.62 4.35 1rjeA1 PHE 92 HB2 -0.11 0.04 0.08 -0.04 3.15 3.12 1rjeA1 PHE 92 HB3 -0.16 0.12 0.03 -0.04 3.06 3.00 1rjeA1 PHE 92 HD2 -0.17 0.01 -0.20 -0.04 7.28 6.88 1rjeA1 PHE 92 HE2 -0.23 0.00 -0.18 -0.04 7.38 6.93 1rjeA1 PHE 92 HZ -0.75 -0.07 -0.12 -0.04 7.32 6.34 1rjeA1 LEU 93 H -0.07 0.28 -0.18 -0.55 8.37 7.85 1rjeA1 LEU 93 HA -0.22 0.26 0.47 -0.75 4.35 4.09 1rjeA1 LEU 93 HB2 -0.72 -0.03 -0.00 -0.04 1.64 0.84 1rjeA1 LEU 93 HB3 -1.60 0.02 0.01 -0.04 1.64 0.03 1rjeA1 LEU 93 HG -0.22 0.15 -0.04 -0.04 1.64 1.50 1rjeA1 LEU 93 HD13 -0.48 -0.03 -0.12 -0.04 0.93 0.26 1rjeA1 LEU 93 HD23 -0.21 0.00 -0.13 -0.04 0.89 0.51 1rjeA1 VAL 94 H -0.03 0.16 -0.41 -0.55 8.24 7.41 1rjeA1 VAL 94 HA 0.17 0.13 0.62 -0.75 4.13 4.29 1rjeA1 VAL 94 HB 0.04 0.06 0.11 -0.04 2.12 2.29 1rjeA1 VAL 94 HG13 0.04 -0.03 -0.14 -0.04 0.97 0.79 1rjeA1 VAL 94 HG23 0.20 0.01 -0.00 -0.04 0.95 1.11 1rjeA1 ALA 95 H -0.10 0.28 -0.17 -0.55 8.40 7.86 1rjeA1 ALA 95 HA -0.07 0.02 0.47 -0.75 4.34 4.00 1rjeA1 ALA 95 HB3 -0.17 -0.00 0.08 -0.04 1.41 1.27 1rjeA1 ASN 96 H -0.25 0.34 -0.47 -0.55 8.53 7.60 1rjeA1 ASN 96 HA -0.18 0.03 0.80 -0.75 4.76 4.66 1rjeA1 ASN 96 HB2 -0.47 0.16 0.02 -0.04 2.88 2.55 1rjeA1 ASN 96 HB3 -0.31 -0.00 -0.09 -0.04 2.79 2.35 1rjeA1 ASN 96 HD21 -1.01 -0.09 -0.08 -0.04 7.03 5.81 1rjeA1 ASN 96 HD22 -1.31 0.41 0.07 -0.04 7.74 6.87 1rjeA1 GLU 97 H -0.06 0.06 0.01 -0.55 8.60 8.06 1rjeA1 GLU 97 HA 0.05 0.23 0.38 -0.75 4.29 4.19 1rjeA1 GLU 97 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 1rjeA1 GLU 97 HB3 -0.01 -0.10 0.14 -0.04 1.99 1.98 1rjeA1 GLU 97 HG2 0.11 -0.01 -0.18 -0.04 2.34 2.22 1rjeA1 GLU 97 HG3 0.20 0.02 0.01 -0.04 2.34 2.54 1rjeA1 LYS 98 H -0.05 -0.00 0.01 -0.55 8.42 7.82 1rjeA1 LYS 98 HA 0.03 0.34 0.79 -0.75 4.32 4.72 1rjeA1 LYS 98 HB2 -0.08 -0.09 0.11 -0.04 1.87 1.77 1rjeA1 LYS 98 HB3 -0.06 -0.04 0.19 -0.04 1.79 1.84 1rjeA1 LYS 98 HG2 -0.03 0.06 -0.09 -0.04 1.46 1.36 1rjeA1 LYS 98 HG3 -0.03 0.05 0.06 -0.04 1.46 1.51 1rjeA1 LYS 98 HD2 -0.07 -0.05 0.01 -0.04 1.69 1.54 1rjeA1 LYS 98 HD3 -0.04 -0.03 -0.00 -0.04 1.68 1.56 1rjeA1 LYS 98 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.89 1rjeA1 LYS 98 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 1rjeA1 VAL 99 H -0.01 0.46 0.26 -0.55 8.24 8.40 1rjeA1 VAL 99 HA -0.08 0.27 0.80 -0.75 4.13 4.36 1rjeA1 VAL 99 HB -0.08 0.01 -0.08 -0.04 2.12 1.92 1rjeA1 VAL 99 HG13 -0.08 -0.03 -0.31 -0.04 0.97 0.51 1rjeA1 VAL 99 HG23 -0.03 -0.01 -0.47 -0.04 0.95 0.40 1rjeA1 GLN 100 H -0.16 0.63 0.27 -0.55 8.47 8.66 1rjeA1 GLN 100 HA -0.10 0.18 0.87 -0.75 4.36 4.56 1rjeA1 GLN 100 HB2 -0.12 0.02 -0.03 -0.04 2.15 1.98 1rjeA1 GLN 100 HB3 -0.09 -0.01 -0.05 -0.04 2.02 1.82 1rjeA1 GLN 100 HG2 -0.26 0.24 0.03 -0.04 2.40 2.38 1rjeA1 GLN 100 HG3 -0.32 -0.10 -0.14 -0.04 2.39 1.78 1rjeA1 GLN 100 HE21 0.04 0.15 0.17 -0.04 6.97 7.29 1rjeA1 GLN 100 HE22 -0.53 0.07 -0.03 -0.04 7.69 7.16 1rjeA1 VAL 101 H -0.21 0.40 0.04 -0.55 8.24 7.91 1rjeA1 VAL 101 HA -0.36 0.14 0.94 -0.75 4.13 4.10 1rjeA1 VAL 101 HB -0.78 0.00 0.21 -0.04 2.12 1.52 1rjeA1 VAL 101 HG13 -0.66 -0.02 -0.05 -0.04 0.97 0.19 1rjeA1 VAL 101 HG23 -0.18 0.03 -0.09 -0.04 0.95 0.67 1rjeA1 VAL 102 H -0.36 0.48 0.18 -0.55 8.24 8.00 1rjeA1 VAL 102 HA -0.23 0.28 0.88 -0.75 4.13 4.31 1rjeA1 VAL 102 HB -0.22 -0.08 0.15 -0.04 2.12 1.93 1rjeA1 VAL 102 HG13 -0.06 -0.01 -0.11 -0.04 0.97 0.74 1rjeA1 VAL 102 HG23 -0.13 0.03 -0.28 -0.04 0.95 0.54 1rjeA1 ASN 103 H -0.28 0.25 -0.01 -0.55 8.53 7.95 1rjeA1 ASN 103 HA -0.12 0.08 0.74 -0.75 4.76 4.71 1rjeA1 ASN 103 HB2 -0.02 -0.01 0.08 -0.04 2.88 2.89 1rjeA1 ASN 103 HB3 0.11 -0.11 0.23 -0.04 2.79 2.97 1rjeA1 ASN 103 HD21 0.11 -0.01 -0.01 -0.04 7.03 7.08 1rjeA1 ASN 103 HD22 0.32 -0.02 -0.02 -0.04 7.74 7.97 1rjeA1 LEU 104 H -0.10 0.40 0.40 -0.55 8.37 8.52 1rjeA1 LEU 104 HA -0.01 0.01 0.62 -0.75 4.35 4.21 1rjeA1 LEU 104 HB2 0.04 -0.02 0.11 -0.04 1.64 1.74 1rjeA1 LEU 104 HB3 0.05 -0.10 0.02 -0.04 1.64 1.57 1rjeA1 LEU 104 HG -0.16 0.21 0.06 -0.04 1.64 1.72 1rjeA1 LEU 104 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 1rjeA1 LEU 104 HD23 -0.01 -0.01 -0.08 -0.04 0.89 0.75 1rjeA1 GLY 105 H 0.01 0.22 0.31 -0.55 8.43 8.42 1rjeA1 GLY 105 HA2 0.03 -0.11 0.47 -0.51 4.01 3.89 1rjeA1 GLY 105 HA3 0.08 0.02 0.53 -0.51 4.01 4.13 1rjeA1 CYS 106 H 0.04 0.34 0.13 -0.55 8.50 8.47 1rjeA1 CYS 106 HA 0.07 0.11 0.18 -0.75 4.58 4.18 1rjeA1 CYS 106 HB2 0.10 -0.02 0.02 -0.04 2.97 3.03 1rjeA1 CYS 106 HB3 0.08 0.18 0.19 -0.04 2.97 3.38 1rjeA1 GLY 107 H 0.06 -0.01 -0.07 -0.55 8.43 7.87 1rjeA1 GLY 107 HA2 0.06 -0.03 0.28 -0.51 4.01 3.81 1rjeA1 GLY 107 HA3 0.06 0.08 0.42 -0.51 4.01 4.06 1rjeA1 SER 108 H 0.03 0.17 0.13 -0.55 8.46 8.25 1rjeA1 SER 108 HA -0.03 0.20 0.73 -0.75 4.49 4.64 1rjeA1 SER 108 HB2 -0.02 -0.00 0.07 -0.04 3.95 3.95 1rjeA1 SER 108 HB3 -0.38 0.04 0.12 -0.04 3.93 3.67 1rjeA1 ASP 109 H -0.03 0.27 -0.36 -0.55 8.40 7.74 1rjeA1 ASP 109 HA -0.06 0.03 0.45 -0.75 4.63 4.30 1rjeA1 ASP 109 HB2 0.02 0.23 0.17 -0.04 2.71 3.09 1rjeA1 ASP 109 HB3 0.03 -0.03 0.09 -0.04 2.70 2.75 1rjeA1 LEU 110 H -0.10 0.18 0.13 -0.55 8.37 8.03 1rjeA1 LEU 110 HA -0.27 0.20 0.82 -0.75 4.35 4.35 1rjeA1 LEU 110 HB2 -0.67 0.02 0.08 -0.04 1.64 1.03 1rjeA1 LEU 110 HB3 -0.41 -0.01 0.14 -0.04 1.64 1.31 1rjeA1 LEU 110 HG -0.61 0.18 -0.20 -0.04 1.64 0.97 1rjeA1 LEU 110 HD13 -0.71 -0.01 -0.14 -0.04 0.93 0.03 1rjeA1 LEU 110 HD23 -0.32 0.03 -0.20 -0.04 0.89 0.37 1rjeA1 ARG 111 H -0.04 0.14 -0.16 -0.55 8.46 7.85 1rjeA1 ARG 111 HA 0.13 0.17 0.62 -0.75 4.34 4.51 1rjeA1 ARG 111 HB2 0.10 0.08 0.08 -0.04 1.90 2.12 1rjeA1 ARG 111 HB3 0.10 -0.03 0.06 -0.04 1.80 1.89 1rjeA1 ARG 111 HG2 0.07 -0.06 -0.04 -0.04 1.67 1.61 1rjeA1 ARG 111 HG3 0.05 0.06 -0.30 -0.04 1.67 1.45 1rjeA1 ARG 111 HD2 0.13 -0.01 -0.06 -0.04 3.22 3.24 1rjeA1 ARG 111 HD3 0.13 0.07 -0.10 -0.04 3.22 3.27 1rjeA1 MET 112 H -0.32 0.08 -0.25 -0.55 8.47 7.44 1rjeA1 MET 112 HA -0.45 0.14 0.46 -0.75 4.52 3.92 1rjeA1 MET 112 HB2 -1.18 0.11 0.02 -0.04 2.15 1.06 1rjeA1 MET 112 HB3 -1.46 -0.06 -0.00 -0.04 2.03 0.47 1rjeA1 MET 112 HG2 -0.63 0.07 -0.37 -0.04 2.63 1.66 1rjeA1 MET 112 HG3 -0.86 0.05 -0.14 -0.04 2.56 1.57 1rjeA1 MET 112 HE3 -0.38 0.00 -0.07 -0.04 2.10 1.61 1rjeA1 LEU 113 H -0.33 0.14 -0.47 -0.55 8.37 7.15 1rjeA1 LEU 113 HA -0.53 0.16 0.40 -0.75 4.35 3.63 1rjeA1 LEU 113 HB2 -0.61 0.11 0.07 -0.04 1.64 1.17 1rjeA1 LEU 113 HB3 -2.01 0.00 -0.04 -0.04 1.64 -0.45 1rjeA1 LEU 113 HG -0.56 -0.10 -0.01 -0.04 1.64 0.93 1rjeA1 LEU 113 HD13 -1.06 0.00 -0.02 -0.04 0.93 -0.19 1rjeA1 LEU 113 HD23 -0.70 0.01 -0.13 -0.04 0.89 0.02 1rjeA1 PRO 114 HA 0.29 0.08 0.60 -0.51 4.44 4.90 1rjeA1 PRO 114 HB2 0.20 0.07 -0.06 -0.04 2.28 2.45 1rjeA1 PRO 114 HB3 0.41 -0.01 0.06 -0.04 2.02 2.44 1rjeA1 PRO 114 HG2 0.20 0.17 0.05 -0.04 2.03 2.42 1rjeA1 PRO 114 HG3 0.47 -0.01 0.05 -0.04 2.03 2.50 1rjeA1 PRO 114 HD2 0.02 -0.04 -0.15 -0.04 3.68 3.48 1rjeA1 PRO 114 HD3 0.35 0.12 0.09 -0.04 3.65 4.16 1rjeA1 LEU 115 H 0.03 0.25 -0.36 -0.55 8.37 7.74 1rjeA1 LEU 115 HA 0.23 0.08 0.39 -0.75 4.35 4.29 1rjeA1 LEU 115 HB2 0.02 -0.02 0.12 -0.04 1.64 1.73 1rjeA1 LEU 115 HB3 0.16 0.05 -0.10 -0.04 1.64 1.72 1rjeA1 LEU 115 HG 0.12 0.02 0.02 -0.04 1.64 1.77 1rjeA1 LEU 115 HD13 0.14 -0.04 -0.13 -0.04 0.93 0.85 1rjeA1 LEU 115 HD23 0.21 0.01 -0.05 -0.04 0.89 1.01 1rjeA1 LEU 116 H -0.03 0.38 -0.20 -0.55 8.37 7.97 1rjeA1 LEU 116 HA 0.08 0.19 0.50 -0.75 4.35 4.37 1rjeA1 LEU 116 HB2 -0.10 0.04 0.11 -0.04 1.64 1.65 1rjeA1 LEU 116 HB3 -0.02 0.01 0.01 -0.04 1.64 1.60 1rjeA1 LEU 116 HG -0.08 -0.11 0.05 -0.04 1.64 1.47 1rjeA1 LEU 116 HD13 -0.17 -0.04 -0.06 -0.04 0.93 0.62 1rjeA1 LEU 116 HD23 0.09 -0.01 0.01 -0.04 0.89 0.95 1rjeA1 GLN 117 H 0.03 0.15 -0.37 -0.55 8.47 7.73 1rjeA1 GLN 117 HA 0.01 0.07 0.43 -0.75 4.36 4.11 1rjeA1 GLN 117 HB2 0.09 0.08 0.11 -0.04 2.15 2.39 1rjeA1 GLN 117 HB3 0.09 0.06 0.12 -0.04 2.02 2.25 1rjeA1 GLN 117 HG2 0.10 -0.13 -0.02 -0.04 2.40 2.32 1rjeA1 GLN 117 HG3 0.02 -0.01 -0.17 -0.04 2.39 2.19 1rjeA1 GLN 117 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 1rjeA1 GLN 117 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 1rjeA1 MET 118 H 0.02 0.36 -0.21 -0.55 8.47 8.10 1rjeA1 MET 118 HA -0.18 -0.06 0.29 -0.75 4.52 3.81 1rjeA1 MET 118 HB2 -0.10 0.07 0.13 -0.04 2.15 2.21 1rjeA1 MET 118 HB3 -0.68 -0.02 0.02 -0.04 2.03 1.31 1rjeA1 MET 118 HG2 -0.13 -0.06 0.06 -0.04 2.63 2.45 1rjeA1 MET 118 HG3 -0.04 -0.09 0.07 -0.04 2.56 2.46 1rjeA1 MET 118 HE3 0.05 0.05 -0.02 -0.04 2.10 2.13 1rjeA1 PHE 119 H 0.11 0.37 -0.43 -0.55 8.34 7.84 1rjeA1 PHE 119 HA -0.01 0.13 0.90 -0.75 4.62 4.89 1rjeA1 PHE 119 HB2 0.02 0.07 0.18 -0.04 3.15 3.37 1rjeA1 PHE 119 HB3 0.02 0.01 0.05 -0.04 3.06 3.10 1rjeA1 PHE 119 HD2 0.02 0.13 0.02 -0.04 7.28 7.41 1rjeA1 PHE 119 HE2 0.01 -0.03 -0.18 -0.04 7.38 7.14 1rjeA1 PHE 119 HZ 0.01 -0.04 -0.09 -0.04 7.32 7.16 1rjeA1 PRO 120 HA -0.07 0.17 0.48 -0.51 4.44 4.50 1rjeA1 PRO 120 HB2 -0.56 -0.03 0.02 -0.04 2.28 1.67 1rjeA1 PRO 120 HB3 -0.22 -0.02 0.10 -0.04 2.02 1.83 1rjeA1 PRO 120 HG2 -0.12 -0.04 0.08 -0.04 2.03 1.92 1rjeA1 PRO 120 HG3 -0.10 0.06 0.06 -0.04 2.03 2.01 1rjeA1 PRO 120 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 1rjeA1 PRO 120 HD3 -0.08 0.33 -0.00 -0.04 3.65 3.86 1rjeA1 HIS 121 H 0.03 0.13 -0.25 -0.55 8.41 7.77 1rjeA1 HIS 121 HA 0.03 0.15 0.74 -0.75 4.63 4.80 1rjeA1 HIS 121 HB2 0.03 0.15 -0.03 -0.04 3.26 3.37 1rjeA1 HIS 121 HB3 0.01 -0.07 0.14 -0.04 3.20 3.24 1rjeA1 HIS 121 HD2 0.03 0.02 -0.04 -0.04 6.97 6.94 1rjeA1 HIS 121 HE1 0.01 -0.03 -0.05 -0.04 7.75 7.64 1rjeA1 LEU 122 H 0.09 0.42 -0.33 -0.55 8.37 8.01 1rjeA1 LEU 122 HA 0.04 0.23 1.01 -0.75 4.35 4.88 1rjeA1 LEU 122 HB2 0.07 -0.05 0.07 -0.04 1.64 1.69 1rjeA1 LEU 122 HB3 0.14 0.20 0.20 -0.04 1.64 2.14 1rjeA1 LEU 122 HG 0.13 0.06 -0.36 -0.04 1.64 1.43 1rjeA1 LEU 122 HD13 -0.04 -0.01 -0.06 -0.04 0.93 0.79 1rjeA1 LEU 122 HD23 0.15 -0.05 -0.25 -0.04 0.89 0.69 1rjeA1 ALA 123 H 0.01 0.50 0.41 -0.55 8.40 8.77 1rjeA1 ALA 123 HA 0.06 0.25 0.94 -0.75 4.34 4.84 1rjeA1 ALA 123 HB3 -0.01 -0.03 0.14 -0.04 1.41 1.47 1rjeA1 TYR 124 H 0.10 0.32 0.18 -0.55 8.29 8.34 1rjeA1 TYR 124 HA -0.02 0.02 0.79 -0.75 4.56 4.59 1rjeA1 TYR 124 HB2 0.06 0.18 -0.25 -0.04 3.06 3.01 1rjeA1 TYR 124 HB3 0.24 -0.07 0.07 -0.04 2.98 3.18 1rjeA1 TYR 124 HD2 0.08 0.08 -0.13 -0.04 7.15 7.14 1rjeA1 TYR 124 HE2 0.02 -0.00 -0.10 -0.04 6.85 6.73 1rjeA1 VAL 125 H -0.35 0.13 0.08 -0.55 8.24 7.55 1rjeA1 VAL 125 HA -0.07 0.26 1.03 -0.75 4.13 4.61 1rjeA1 VAL 125 HB -0.10 -0.06 0.23 -0.04 2.12 2.15 1rjeA1 VAL 125 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.70 1rjeA1 VAL 125 HG23 -0.06 0.01 -0.26 -0.04 0.95 0.61 1rjeA1 ASP 126 H 0.01 0.42 0.26 -0.55 8.40 8.54 1rjeA1 ASP 126 HA 0.12 0.07 0.77 -0.75 4.63 4.84 1rjeA1 ASP 126 HB2 0.07 0.08 0.21 -0.04 2.71 3.03 1rjeA1 ASP 126 HB3 0.10 -0.08 0.01 -0.04 2.70 2.69 1rjeA1 ILE 127 H 0.03 0.41 0.32 -0.55 8.25 8.47 1rjeA1 ILE 127 HA 0.01 0.33 0.94 -0.75 4.18 4.71 1rjeA1 ILE 127 HB -0.01 -0.07 0.07 -0.04 1.89 1.84 1rjeA1 ILE 127 HG12 0.01 0.10 -0.23 -0.04 1.49 1.33 1rjeA1 ILE 127 HG13 -0.01 0.06 -0.75 -0.04 1.21 0.47 1rjeA1 ILE 127 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 1rjeA1 ILE 127 HD13 -0.00 -0.01 -0.19 -0.04 0.88 0.63 1rjeA1 ASP 128 H 0.01 0.55 0.33 -0.55 8.40 8.75 1rjeA1 ASP 128 HA -0.06 0.06 0.65 -0.75 4.63 4.53 1rjeA1 ASP 128 HB2 0.04 -0.01 -0.17 -0.04 2.71 2.54 1rjeA1 ASP 128 HB3 0.06 0.04 0.02 -0.04 2.70 2.78 1rjeA1 TYR 129 H 0.01 0.12 0.21 -0.55 8.29 8.07 1rjeA1 TYR 129 HA 0.01 0.10 0.45 -0.75 4.56 4.36 1rjeA1 TYR 129 HB2 -0.00 -0.02 0.18 -0.04 3.06 3.18 1rjeA1 TYR 129 HB3 -0.00 -0.08 0.09 -0.04 2.98 2.94 1rjeA1 TYR 129 HD2 -0.00 -0.04 0.09 -0.04 7.15 7.15 1rjeA1 TYR 129 HE2 0.00 0.01 0.05 -0.04 6.85 6.87 1rjeA1 ASN 130 H 0.18 0.17 0.16 -0.55 8.53 8.51 1rjeA1 ASN 130 HA 0.05 0.12 0.37 -0.75 4.76 4.56 1rjeA1 ASN 130 HB2 0.06 0.02 0.12 -0.04 2.88 3.04 1rjeA1 ASN 130 HB3 0.05 -0.01 0.09 -0.04 2.79 2.88 1rjeA1 ASN 130 HD21 0.01 0.08 -0.06 -0.04 7.03 7.01 1rjeA1 ASN 130 HD22 0.02 -0.03 -0.17 -0.04 7.74 7.52 1rjeA1 GLU 131 H 0.07 0.05 -0.16 -0.55 8.60 8.01 1rjeA1 GLU 131 HA 0.02 0.17 0.45 -0.75 4.29 4.18 1rjeA1 GLU 131 HB2 -0.01 -0.05 0.04 -0.04 2.09 2.03 1rjeA1 GLU 131 HB3 0.01 0.07 -0.02 -0.04 1.99 2.02 1rjeA1 GLU 131 HG2 -0.01 0.06 0.00 -0.04 2.34 2.35 1rjeA1 GLU 131 HG3 0.01 0.06 -0.01 -0.04 2.34 2.36 1rjeA1 SER 132 H 0.09 0.05 -0.28 -0.55 8.46 7.78 1rjeA1 SER 132 HA 0.06 0.13 0.46 -0.75 4.49 4.39 1rjeA1 SER 132 HB2 0.10 0.01 0.09 -0.04 3.95 4.12 1rjeA1 SER 132 HB3 0.07 0.05 0.03 -0.04 3.93 4.04 1rjeA1 VAL 133 H 0.06 0.50 -0.15 -0.55 8.24 8.10 1rjeA1 VAL 133 HA 0.05 0.09 0.46 -0.75 4.13 3.98 1rjeA1 VAL 133 HB 0.04 -0.02 -0.09 -0.04 2.12 2.01 1rjeA1 VAL 133 HG13 0.04 0.06 -0.09 -0.04 0.97 0.94 1rjeA1 VAL 133 HG23 0.03 0.04 -0.22 -0.04 0.95 0.77 1rjeA1 GLU 134 H 0.02 0.25 -0.43 -0.55 8.60 7.90 1rjeA1 GLU 134 HA -0.02 0.11 0.59 -0.75 4.29 4.21 1rjeA1 GLU 134 HB2 0.00 0.07 0.12 -0.04 2.09 2.24 1rjeA1 GLU 134 HB3 -0.02 0.00 0.00 -0.04 1.99 1.93 1rjeA1 GLU 134 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1rjeA1 GLU 134 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 1rjeA1 LEU 135 H 0.01 0.26 -0.28 -0.55 8.37 7.81 1rjeA1 LEU 135 HA -0.15 0.13 0.61 -0.75 4.35 4.18 1rjeA1 LEU 135 HB2 0.03 0.03 0.10 -0.04 1.64 1.76 1rjeA1 LEU 135 HB3 0.06 0.13 0.14 -0.04 1.64 1.92 1rjeA1 LEU 135 HG 0.05 0.00 -0.21 -0.04 1.64 1.43 1rjeA1 LEU 135 HD13 -0.03 0.00 0.01 -0.04 0.93 0.88 1rjeA1 LEU 135 HD23 0.20 -0.02 -0.04 -0.04 0.89 1.00 1rjeA1 LYS 136 H 0.03 0.30 -0.15 -0.55 8.42 8.03 1rjeA1 LYS 136 HA 0.07 0.08 0.49 -0.75 4.32 4.20 1rjeA1 LYS 136 HB2 0.12 0.09 0.09 -0.04 1.87 2.13 1rjeA1 LYS 136 HB3 0.08 0.01 0.05 -0.04 1.79 1.88 1rjeA1 LYS 136 HG2 0.12 -0.02 -0.13 -0.04 1.46 1.39 1rjeA1 LYS 136 HG3 0.24 -0.01 0.02 -0.04 1.46 1.66 1rjeA1 LYS 136 HD2 0.10 0.17 0.01 -0.04 1.69 1.93 1rjeA1 LYS 136 HD3 0.12 -0.07 -0.07 -0.04 1.68 1.62 1rjeA1 LYS 136 HE2 0.06 -0.02 -0.09 -0.04 2.99 2.90 1rjeA1 LYS 136 HE3 0.02 -0.04 -0.14 -0.04 2.99 2.78 1rjeA1 ASN 137 H -0.02 0.33 -0.37 -0.55 8.53 7.91 1rjeA1 ASN 137 HA 0.01 0.06 0.44 -0.75 4.76 4.52 1rjeA1 ASN 137 HB2 0.01 0.03 0.05 -0.04 2.88 2.93 1rjeA1 ASN 137 HB3 -0.04 0.06 0.06 -0.04 2.79 2.83 1rjeA1 ASN 137 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 1rjeA1 ASN 137 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.61 1rjeA1 SER 138 H -0.21 0.23 -0.44 -0.55 8.46 7.50 1rjeA1 SER 138 HA -0.24 0.11 0.45 -0.75 4.49 4.06 1rjeA1 SER 138 HB2 -0.76 0.08 0.12 -0.04 3.95 3.34 1rjeA1 SER 138 HB3 -1.89 -0.03 0.01 -0.04 3.93 1.99 1rjeA1 ILE 139 H -0.24 0.26 -0.35 -0.55 8.25 7.37 1rjeA1 ILE 139 HA -0.05 0.07 0.42 -0.75 4.18 3.87 1rjeA1 ILE 139 HB -0.34 0.06 0.11 -0.04 1.89 1.68 1rjeA1 ILE 139 HG12 -0.14 -0.05 -0.24 -0.04 1.49 1.01 1rjeA1 ILE 139 HG13 -0.27 0.04 -0.05 -0.04 1.21 0.89 1rjeA1 ILE 139 HG23 -0.86 -0.01 -0.11 -0.04 0.93 -0.09 1rjeA1 ILE 139 HD13 -0.33 -0.01 -0.08 -0.04 0.88 0.41 1rjeA1 LEU 140 H -0.06 0.41 -0.19 -0.55 8.37 7.97 1rjeA1 LEU 140 HA -0.03 -0.01 0.39 -0.75 4.35 3.94 1rjeA1 LEU 140 HB2 -0.00 0.06 0.03 -0.04 1.64 1.69 1rjeA1 LEU 140 HB3 -0.05 0.02 -0.09 -0.04 1.64 1.48 1rjeA1 LEU 140 HG 0.06 0.04 0.03 -0.04 1.64 1.73 1rjeA1 LEU 140 HD13 0.05 -0.01 -0.11 -0.04 0.93 0.82 1rjeA1 LEU 140 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.68 1rjeA1 ARG 141 H -0.03 0.25 -0.41 -0.55 8.46 7.72 1rjeA1 ARG 141 HA 0.00 0.15 0.47 -0.75 4.34 4.21 1rjeA1 ARG 141 HB2 -0.01 0.05 0.04 -0.04 1.90 1.94 1rjeA1 ARG 141 HB3 0.02 0.07 0.01 -0.04 1.80 1.85 1rjeA1 ARG 141 HG2 0.01 0.07 -0.06 -0.04 1.67 1.65 1rjeA1 ARG 141 HG3 0.00 -0.03 -0.04 -0.04 1.67 1.56 1rjeA1 ARG 141 HD2 0.00 -0.05 -0.21 -0.04 3.22 2.91 1rjeA1 ARG 141 HD3 0.01 0.07 -0.49 -0.04 3.22 2.78 1rjeA1 GLU 142 H 0.04 0.10 -0.44 -0.55 8.60 7.76 1rjeA1 GLU 142 HA 0.08 0.09 0.62 -0.75 4.29 4.32 1rjeA1 GLU 142 HB2 0.37 0.06 0.10 -0.04 2.09 2.58 1rjeA1 GLU 142 HB3 0.24 0.01 0.19 -0.04 1.99 2.38 1rjeA1 GLU 142 HG2 0.04 -0.03 -0.01 -0.04 2.34 2.29 1rjeA1 GLU 142 HG3 0.04 -0.07 -0.23 -0.04 2.34 2.04 1rjeA1 SER 143 H 0.03 0.35 -0.03 -0.55 8.46 8.27 1rjeA1 SER 143 HA 0.03 0.02 0.51 -0.75 4.49 4.29 1rjeA1 SER 143 HB2 0.02 0.12 0.14 -0.04 3.95 4.19 1rjeA1 SER 143 HB3 0.02 0.11 0.11 -0.04 3.93 4.13 1rjeA1 GLU 144 H 0.03 0.11 0.20 -0.55 8.60 8.39 1rjeA1 GLU 144 HA 0.03 0.24 0.46 -0.75 4.29 4.26 1rjeA1 GLU 144 HB2 0.02 0.07 0.13 -0.04 2.09 2.26 1rjeA1 GLU 144 HB3 0.03 -0.06 0.10 -0.04 1.99 2.03 1rjeA1 GLU 144 HG2 0.03 -0.02 -0.10 -0.04 2.34 2.21 1rjeA1 GLU 144 HG3 0.02 0.06 0.05 -0.04 2.34 2.42 1rjeA1 ILE 145 H 0.08 0.07 0.01 -0.55 8.25 7.85 1rjeA1 ILE 145 HA 0.13 0.15 0.52 -0.75 4.18 4.23 1rjeA1 ILE 145 HB 0.10 0.00 0.07 -0.04 1.89 2.02 1rjeA1 ILE 145 HG12 0.40 0.02 -0.15 -0.04 1.49 1.72 1rjeA1 ILE 145 HG13 0.22 0.01 0.06 -0.04 1.21 1.46 1rjeA1 ILE 145 HG23 0.23 0.02 -0.06 -0.04 0.93 1.07 1rjeA1 ILE 145 HD13 -0.03 0.01 -0.05 -0.04 0.88 0.77 1rjeA1 LEU 146 H 0.08 0.06 -0.25 -0.55 8.37 7.72 1rjeA1 LEU 146 HA -0.20 0.06 0.57 -0.75 4.35 4.03 1rjeA1 LEU 146 HB2 -0.01 0.17 0.04 -0.04 1.64 1.79 1rjeA1 LEU 146 HB3 -0.11 0.00 0.04 -0.04 1.64 1.53 1rjeA1 LEU 146 HG 0.11 -0.13 -0.03 -0.04 1.64 1.55 1rjeA1 LEU 146 HD13 0.08 0.03 -0.13 -0.04 0.93 0.86 1rjeA1 LEU 146 HD23 -0.14 0.03 -0.02 -0.04 0.89 0.72 1rjeA1 ARG 147 H 0.01 0.18 -0.45 -0.55 8.46 7.64 1rjeA1 ARG 147 HA -0.03 0.08 0.49 -0.75 4.34 4.12 1rjeA1 ARG 147 HB2 0.02 0.02 0.13 -0.04 1.90 2.03 1rjeA1 ARG 147 HB3 0.01 -0.02 -0.09 -0.04 1.80 1.66 1rjeA1 ARG 147 HG2 -0.00 -0.06 -0.08 -0.04 1.67 1.48 1rjeA1 ARG 147 HG3 0.01 0.19 -0.18 -0.04 1.67 1.65 1rjeA1 ARG 147 HD2 0.01 0.01 -0.45 -0.04 3.22 2.74 1rjeA1 ARG 147 HD3 0.01 0.16 -0.27 -0.04 3.22 3.09 1rjeA1 ILE 148 H 0.04 0.26 -0.26 -0.55 8.25 7.74 1rjeA1 ILE 148 HA 0.02 0.08 0.41 -0.75 4.18 3.93 1rjeA1 ILE 148 HB 0.10 0.05 0.13 -0.04 1.89 2.13 1rjeA1 ILE 148 HG12 0.03 -0.03 0.02 -0.04 1.49 1.47 1rjeA1 ILE 148 HG13 0.03 0.07 0.04 -0.04 1.21 1.32 1rjeA1 ILE 148 HG23 0.07 -0.01 -0.09 -0.04 0.93 0.86 1rjeA1 ILE 148 HD13 0.05 -0.04 -0.04 -0.04 0.88 0.81 1rjeA1 SER 149 H -0.02 0.21 -0.37 -0.55 8.46 7.73 1rjeA1 SER 149 HA 0.03 0.06 0.37 -0.75 4.49 4.19 1rjeA1 SER 149 HB2 -0.72 -0.02 0.01 -0.04 3.95 3.17 1rjeA1 SER 149 HB3 -0.20 0.01 0.09 -0.04 3.93 3.78 1rjeA1 LEU 150 H -0.16 0.25 -0.25 -0.55 8.37 7.66 1rjeA1 LEU 150 HA -0.17 0.20 0.70 -0.75 4.35 4.33 1rjeA1 LEU 150 HB2 -0.16 0.07 -0.00 -0.04 1.64 1.51 1rjeA1 LEU 150 HB3 -0.13 -0.03 0.02 -0.04 1.64 1.46 1rjeA1 LEU 150 HG -0.46 -0.06 -0.19 -0.04 1.64 0.89 1rjeA1 LEU 150 HD13 -0.43 -0.01 -0.08 -0.04 0.93 0.36 1rjeA1 LEU 150 HD23 -0.70 0.00 -0.12 -0.04 0.89 0.03 1rjeA1 GLY 151 H -0.05 0.19 -0.32 -0.55 8.43 7.70 1rjeA1 GLY 151 HA2 -0.01 0.03 0.28 -0.51 4.01 3.80 1rjeA1 GLY 151 HA3 -0.01 0.02 0.44 -0.51 4.01 3.95 1rjeA1 LEU 152 H -0.02 0.37 0.08 -0.55 8.37 8.25 1rjeA1 LEU 152 HA 0.01 0.08 0.69 -0.75 4.35 4.37 1rjeA1 LEU 152 HB2 -0.01 0.07 -0.03 -0.04 1.64 1.63 1rjeA1 LEU 152 HB3 0.01 -0.00 0.05 -0.04 1.64 1.66 1rjeA1 LEU 152 HG -0.04 -0.07 -0.19 -0.04 1.64 1.30 1rjeA1 LEU 152 HD13 -0.01 0.01 -0.19 -0.04 0.93 0.70 1rjeA1 LEU 152 HD23 0.05 0.01 -0.19 -0.04 0.89 0.72 1rjeA1 SER 153 H 0.01 0.06 0.15 -0.55 8.46 8.13 1rjeA1 SER 153 HA 0.01 0.14 0.75 -0.75 4.49 4.64 1rjeA1 SER 153 HB2 0.01 -0.15 0.20 -0.04 3.95 3.97 1rjeA1 SER 153 HB3 0.01 0.04 0.12 -0.04 3.93 4.06 1rjeA1 LYS 154 H 0.01 0.05 0.16 -0.55 8.42 8.09 1rjeA1 LYS 154 HA 0.02 0.43 0.76 -0.75 4.32 4.77 1rjeA1 LYS 154 HB2 0.02 -0.01 0.11 -0.04 1.87 1.95 1rjeA1 LYS 154 HB3 0.02 -0.10 0.06 -0.04 1.79 1.73 1rjeA1 LYS 154 HG2 0.03 -0.10 -0.03 -0.04 1.46 1.32 1rjeA1 LYS 154 HG3 0.03 0.26 0.15 -0.04 1.46 1.86 1rjeA1 LYS 154 HD2 0.02 0.09 0.05 -0.04 1.69 1.81 1rjeA1 LYS 154 HD3 0.01 -0.08 0.02 -0.04 1.68 1.60 1rjeA1 LYS 154 HE2 0.02 -0.06 0.00 -0.04 2.99 2.91 1rjeA1 LYS 154 HE3 0.03 0.03 0.04 -0.04 2.99 3.05 1rjeA1 GLU 155 H 0.02 -0.04 -0.05 -0.55 8.60 7.98 1rjeA1 GLU 155 HA 0.02 0.17 0.66 -0.75 4.29 4.38 1rjeA1 GLU 155 HB2 0.01 -0.02 -0.04 -0.04 2.09 2.00 1rjeA1 GLU 155 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 1rjeA1 GLU 155 HG2 0.01 0.03 -0.02 -0.04 2.34 2.32 1rjeA1 GLU 155 HG3 0.02 0.02 -0.15 -0.04 2.34 2.19 1rjeA1 ASP 156 H 0.02 0.13 0.09 -0.55 8.40 8.09 1rjeA1 ASP 156 HA 0.01 0.11 0.62 -0.75 4.63 4.62 1rjeA1 ASP 156 HB2 0.01 -0.03 0.22 -0.04 2.71 2.87 1rjeA1 ASP 156 HB3 0.01 0.06 0.09 -0.04 2.70 2.82 1rjeA1 THR 157 H 0.02 0.22 0.21 -0.55 8.28 8.17 1rjeA1 THR 157 HA 0.02 0.18 0.73 -0.75 4.39 4.57 1rjeA1 THR 157 HB 0.01 -0.00 0.09 -0.04 4.32 4.38 1rjeA1 THR 157 HG23 0.01 0.02 -0.18 -0.04 1.22 1.03 1rjeA1 ALA 158 H 0.03 0.05 -0.01 -0.55 8.40 7.92 1rjeA1 ALA 158 HA 0.04 0.07 0.48 -0.75 4.34 4.18 1rjeA1 ALA 158 HB3 0.07 -0.01 -0.27 -0.04 1.41 1.15 1rjeA1 LYS 159 H 0.10 0.14 0.14 -0.55 8.42 8.24 1rjeA1 LYS 159 HA 0.04 0.16 0.87 -0.75 4.32 4.64 1rjeA1 LYS 159 HB2 0.06 -0.01 0.11 -0.04 1.87 2.00 1rjeA1 LYS 159 HB3 0.04 -0.02 -0.03 -0.04 1.79 1.74 1rjeA1 LYS 159 HG2 0.02 -0.05 -0.00 -0.04 1.46 1.39 1rjeA1 LYS 159 HG3 0.03 0.14 -0.23 -0.04 1.46 1.36 1rjeA1 LYS 159 HD2 0.02 0.00 -0.01 -0.04 1.69 1.66 1rjeA1 LYS 159 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 1rjeA1 LYS 159 HE2 0.03 -0.03 -0.00 -0.04 2.99 2.94 1rjeA1 LYS 159 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 1rjeA1 SER 160 H 0.01 0.14 0.12 -0.55 8.46 8.18 1rjeA1 SER 160 HA -0.02 -0.01 0.37 -0.75 4.49 4.07 1rjeA1 SER 160 HB2 -0.01 0.13 -0.19 -0.04 3.95 3.84 1rjeA1 SER 160 HB3 -0.05 0.00 0.10 -0.04 3.93 3.94 1rjeA1 PRO 161 HA -0.19 0.05 0.49 -0.51 4.44 4.29 1rjeA1 PRO 161 HB2 -0.60 0.02 0.07 -0.04 2.28 1.72 1rjeA1 PRO 161 HB3 -0.28 -0.04 0.09 -0.04 2.02 1.76 1rjeA1 PRO 161 HG2 -1.44 0.09 0.01 -0.04 2.03 0.64 1rjeA1 PRO 161 HG3 -0.40 0.03 0.06 -0.04 2.03 1.69 1rjeA1 PRO 161 HD2 -0.11 0.35 0.32 -0.04 3.68 4.19 1rjeA1 PRO 161 HD3 -0.13 0.01 0.20 -0.04 3.65 3.69 1rjeA1 PHE 162 H -0.06 0.36 -0.35 -0.55 8.34 7.74 1rjeA1 PHE 162 HA -0.03 0.18 1.01 -0.75 4.62 5.02 1rjeA1 PHE 162 HB2 -0.02 -0.06 -0.07 -0.04 3.15 2.95 1rjeA1 PHE 162 HB3 -0.05 0.17 -0.11 -0.04 3.06 3.03 1rjeA1 PHE 162 HD2 -0.04 0.04 -0.05 -0.04 7.28 7.19 1rjeA1 PHE 162 HE2 -0.03 0.01 -0.07 -0.04 7.38 7.25 1rjeA1 PHE 162 HZ -0.01 0.10 -0.24 -0.04 7.32 7.13 1rjeA1 LEU 163 H 0.10 0.30 0.16 -0.55 8.37 8.39 1rjeA1 LEU 163 HA 0.05 0.15 0.66 -0.75 4.35 4.45 1rjeA1 LEU 163 HB2 0.04 -0.04 -0.03 -0.04 1.64 1.57 1rjeA1 LEU 163 HB3 0.02 -0.00 -0.04 -0.04 1.64 1.58 1rjeA1 LEU 163 HG 0.02 -0.03 -0.13 -0.04 1.64 1.46 1rjeA1 LEU 163 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.65 1rjeA1 LEU 163 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 1rjeA1 ILE 164 H 0.05 0.28 0.18 -0.55 8.25 8.21 1rjeA1 ILE 164 HA 0.02 0.15 0.72 -0.75 4.18 4.32 1rjeA1 ILE 164 HB -0.07 -0.17 0.10 -0.04 1.89 1.71 1rjeA1 ILE 164 HG12 0.06 0.11 -0.04 -0.04 1.49 1.58 1rjeA1 ILE 164 HG13 0.04 -0.10 -0.45 -0.04 1.21 0.67 1rjeA1 ILE 164 HG23 0.11 0.03 -0.15 -0.04 0.93 0.88 1rjeA1 ILE 164 HD13 0.17 0.00 -0.11 -0.04 0.88 0.91 1rjeA1 ASP 165 H -0.02 0.18 -0.07 -0.55 8.40 7.94 1rjeA1 ASP 165 HA -0.28 0.23 0.70 -0.75 4.63 4.53 1rjeA1 ASP 165 HB2 -0.12 0.00 -0.11 -0.04 2.71 2.44 1rjeA1 ASP 165 HB3 -0.04 -0.05 0.17 -0.04 2.70 2.74 1rjeA1 GLN 166 H -0.06 0.46 -0.01 -0.55 8.47 8.31 1rjeA1 GLN 166 HA -0.02 0.15 0.95 -0.75 4.36 4.69 1rjeA1 GLN 166 HB2 0.05 -0.08 0.08 -0.04 2.15 2.16 1rjeA1 GLN 166 HB3 0.02 0.19 0.13 -0.04 2.02 2.32 1rjeA1 GLN 166 HG2 0.00 -0.17 -0.19 -0.04 2.40 2.01 1rjeA1 GLN 166 HG3 0.02 0.00 -0.07 -0.04 2.39 2.30 1rjeA1 GLN 166 HE21 0.00 -0.04 0.05 -0.04 6.97 6.94 1rjeA1 GLN 166 HE22 0.01 -0.13 0.02 -0.04 7.69 7.55 1rjeA1 GLY 167 H -0.04 0.18 0.02 -0.55 8.43 8.05 1rjeA1 GLY 167 HA2 -0.01 0.01 0.37 -0.51 4.01 3.87 1rjeA1 GLY 167 HA3 -0.00 0.07 0.36 -0.51 4.01 3.93 1rjeA1 ARG 168 H 0.02 0.28 0.33 -0.55 8.46 8.54 1rjeA1 ARG 168 HA 0.02 0.14 0.84 -0.75 4.34 4.58 1rjeA1 ARG 168 HB2 0.04 0.02 0.18 -0.04 1.90 2.09 1rjeA1 ARG 168 HB3 0.05 0.26 0.35 -0.04 1.80 2.41 1rjeA1 ARG 168 HG2 0.03 -0.03 -0.10 -0.04 1.67 1.53 1rjeA1 ARG 168 HG3 0.02 -0.15 -0.07 -0.04 1.67 1.42 1rjeA1 ARG 168 HD2 0.04 0.10 -0.01 -0.04 3.22 3.31 1rjeA1 ARG 168 HD3 0.03 -0.09 0.05 -0.04 3.22 3.17 1rjeA1 TYR 169 H 0.05 0.30 -0.26 -0.55 8.29 7.83 1rjeA1 TYR 169 HA 0.02 0.18 0.75 -0.75 4.56 4.75 1rjeA1 TYR 169 HB2 -0.06 0.09 -0.06 -0.04 3.06 2.99 1rjeA1 TYR 169 HB3 -0.06 0.07 0.04 -0.04 2.98 2.99 1rjeA1 TYR 169 HD2 -0.04 0.03 -0.11 -0.04 7.15 6.99 1rjeA1 TYR 169 HE2 -0.04 -0.06 -0.13 -0.04 6.85 6.58 1rjeA1 LYS 170 H -0.53 0.34 0.18 -0.55 8.42 7.86 1rjeA1 LYS 170 HA -0.43 0.23 0.86 -0.75 4.32 4.22 1rjeA1 LYS 170 HB2 -0.22 0.07 0.15 -0.04 1.87 1.83 1rjeA1 LYS 170 HB3 -0.28 -0.01 -0.02 -0.04 1.79 1.44 1rjeA1 LYS 170 HG2 -0.71 -0.00 0.08 -0.04 1.46 0.78 1rjeA1 LYS 170 HG3 -0.31 -0.01 -0.46 -0.04 1.46 0.64 1rjeA1 LYS 170 HD2 -0.22 0.07 -0.03 -0.04 1.69 1.47 1rjeA1 LYS 170 HD3 -0.49 -0.05 -0.02 -0.04 1.68 1.08 1rjeA1 LYS 170 HE2 -0.26 0.09 0.06 -0.04 2.99 2.84 1rjeA1 LYS 170 HE3 -1.03 -0.05 0.01 -0.04 2.99 1.88 1rjeA1 LEU 171 H -0.23 0.38 0.31 -0.55 8.37 8.29 1rjeA1 LEU 171 HA -0.11 0.23 0.97 -0.75 4.35 4.69 1rjeA1 LEU 171 HB2 -0.10 0.04 -0.01 -0.04 1.64 1.53 1rjeA1 LEU 171 HB3 -0.02 -0.15 0.14 -0.04 1.64 1.57 1rjeA1 LEU 171 HG 0.03 -0.04 -0.15 -0.04 1.64 1.44 1rjeA1 LEU 171 HD13 0.07 0.01 -0.02 -0.04 0.93 0.95 1rjeA1 LEU 171 HD23 0.07 0.02 -0.11 -0.04 0.89 0.83 1rjeA1 ALA 172 H 0.03 0.38 0.23 -0.55 8.40 8.50 1rjeA1 ALA 172 HA 0.05 0.06 0.95 -0.75 4.34 4.65 1rjeA1 ALA 172 HB3 0.10 0.06 -0.10 -0.04 1.41 1.43 1rjeA1 ALA 173 H -0.02 0.29 0.20 -0.55 8.40 8.33 1rjeA1 ALA 173 HA 0.01 0.22 0.71 -0.75 4.34 4.53 1rjeA1 ALA 173 HB3 0.01 -0.02 0.07 -0.04 1.41 1.43 1rjeA1 CYS 174 H -0.01 0.41 0.13 -0.55 8.50 8.48 1rjeA1 CYS 174 HA -0.01 0.03 0.46 -0.75 4.58 4.31 1rjeA1 CYS 174 HB2 -0.03 0.24 -0.35 -0.04 2.97 2.79 1rjeA1 CYS 174 HB3 -0.03 -0.07 -0.18 -0.04 2.97 2.65 1rjeA1 ASP 175 H 0.00 0.19 0.09 -0.55 8.40 8.13 1rjeA1 ASP 175 HA -0.19 0.05 0.77 -0.75 4.63 4.51 1rjeA1 ASP 175 HB2 0.10 0.04 0.15 -0.04 2.71 2.96 1rjeA1 ASP 175 HB3 0.04 0.00 0.20 -0.04 2.70 2.89 1rjeA1 LEU 176 H -0.18 0.17 0.11 -0.55 8.37 7.93 1rjeA1 LEU 176 HA -0.01 0.22 0.39 -0.75 4.35 4.18 1rjeA1 LEU 176 HB2 -0.05 -0.04 0.01 -0.04 1.64 1.52 1rjeA1 LEU 176 HB3 0.02 0.06 0.01 -0.04 1.64 1.69 1rjeA1 LEU 176 HG -0.08 0.05 -0.12 -0.04 1.64 1.44 1rjeA1 LEU 176 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1rjeA1 LEU 176 HD23 0.01 0.03 -0.10 -0.04 0.89 0.78 1rjeA1 ASN 177 H -0.01 -0.01 -0.17 -0.55 8.53 7.79 1rjeA1 ASN 177 HA 0.04 0.13 0.59 -0.75 4.76 4.76 1rjeA1 ASN 177 HB2 0.07 -0.02 0.00 -0.04 2.88 2.89 1rjeA1 ASN 177 HB3 0.07 0.01 0.05 -0.04 2.79 2.88 1rjeA1 ASN 177 HD21 0.11 0.08 0.01 -0.04 7.03 7.20 1rjeA1 ASN 177 HD22 0.14 -0.01 0.04 -0.04 7.74 7.87 1rjeA1 ASP 178 H 0.02 0.18 -0.45 -0.55 8.40 7.61 1rjeA1 ASP 178 HA 0.02 0.13 0.82 -0.75 4.63 4.84 1rjeA1 ASP 178 HB2 0.03 -0.02 0.06 -0.04 2.71 2.74 1rjeA1 ASP 178 HB3 0.01 0.03 0.17 -0.04 2.70 2.87 1rjeA1 ILE 179 H 0.01 0.21 0.09 -0.55 8.25 8.01 1rjeA1 ILE 179 HA 0.01 0.18 0.47 -0.75 4.18 4.08 1rjeA1 ILE 179 HB 0.00 0.05 0.00 -0.04 1.89 1.91 1rjeA1 ILE 179 HG12 -0.01 0.06 -0.04 -0.04 1.49 1.46 1rjeA1 ILE 179 HG13 -0.00 -0.05 0.04 -0.04 1.21 1.16 1rjeA1 ILE 179 HG23 -0.01 0.00 -0.11 -0.04 0.93 0.78 1rjeA1 ILE 179 HD13 0.01 0.01 -0.14 -0.04 0.88 0.72 1rjeA1 THR 180 H -0.00 0.06 -0.05 -0.55 8.28 7.74 1rjeA1 THR 180 HA -0.01 0.17 0.56 -0.75 4.39 4.36 1rjeA1 THR 180 HB -0.00 -0.06 0.05 -0.04 4.32 4.27 1rjeA1 THR 180 HG23 -0.01 0.03 -0.07 -0.04 1.22 1.13 1rjeA1 GLU 181 H -0.00 0.05 -0.29 -0.55 8.60 7.81 1rjeA1 GLU 181 HA -0.01 0.13 0.51 -0.75 4.29 4.17 1rjeA1 GLU 181 HB2 0.00 -0.09 0.10 -0.04 2.09 2.06 1rjeA1 GLU 181 HB3 -0.01 0.11 -0.03 -0.04 1.99 2.02 1rjeA1 GLU 181 HG2 -0.02 0.08 0.09 -0.04 2.34 2.46 1rjeA1 GLU 181 HG3 -0.01 -0.00 0.03 -0.04 2.34 2.32 1rjeA1 THR 182 H -0.00 0.14 -0.37 -0.55 8.28 7.50 1rjeA1 THR 182 HA -0.00 0.08 0.38 -0.75 4.39 4.09 1rjeA1 THR 182 HB 0.01 0.05 0.09 -0.04 4.32 4.44 1rjeA1 THR 182 HG23 0.03 -0.00 -0.09 -0.04 1.22 1.12 1rjeA1 THR 183 H -0.01 0.41 -0.14 -0.55 8.28 8.00 1rjeA1 THR 183 HA -0.01 0.11 0.42 -0.75 4.39 4.15 1rjeA1 THR 183 HB -0.02 0.03 0.00 -0.04 4.32 4.28 1rjeA1 THR 183 HG23 -0.02 0.03 -0.01 -0.04 1.22 1.17 1rjeA1 ARG 184 H -0.01 0.23 -0.38 -0.55 8.46 7.75 1rjeA1 ARG 184 HA -0.01 0.09 0.50 -0.75 4.34 4.17 1rjeA1 ARG 184 HB2 -0.02 0.05 0.12 -0.04 1.90 2.01 1rjeA1 ARG 184 HB3 -0.03 -0.00 -0.04 -0.04 1.80 1.68 1rjeA1 ARG 184 HG2 -0.02 -0.01 0.03 -0.04 1.67 1.63 1rjeA1 ARG 184 HG3 -0.01 0.06 0.05 -0.04 1.67 1.73 1rjeA1 ARG 184 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.08 1rjeA1 ARG 184 HD3 -0.02 -0.01 -0.01 -0.04 3.22 3.13 1rjeA1 LEU 185 H -0.02 0.28 -0.29 -0.55 8.37 7.79 1rjeA1 LEU 185 HA -0.06 0.08 0.48 -0.75 4.35 4.10 1rjeA1 LEU 185 HB2 -0.05 0.03 0.08 -0.04 1.64 1.65 1rjeA1 LEU 185 HB3 -0.01 0.08 0.09 -0.04 1.64 1.76 1rjeA1 LEU 185 HG 0.04 0.01 -0.34 -0.04 1.64 1.31 1rjeA1 LEU 185 HD13 -0.06 0.00 -0.06 -0.04 0.93 0.78 1rjeA1 LEU 185 HD23 -0.01 0.01 -0.18 -0.04 0.89 0.67 1rjeA1 LEU 186 H 0.02 0.35 -0.23 -0.55 8.37 7.96 1rjeA1 LEU 186 HA 0.09 0.05 0.29 -0.75 4.35 4.02 1rjeA1 LEU 186 HB2 0.01 0.04 0.03 -0.04 1.64 1.68 1rjeA1 LEU 186 HB3 0.08 0.01 -0.06 -0.04 1.64 1.63 1rjeA1 LEU 186 HG 0.04 0.10 0.01 -0.04 1.64 1.75 1rjeA1 LEU 186 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.78 1rjeA1 LEU 186 HD23 0.13 -0.01 -0.12 -0.04 0.89 0.85 1rjeA1 ASP 187 H 0.02 0.23 -0.53 -0.55 8.40 7.57 1rjeA1 ASP 187 HA 0.03 0.10 0.52 -0.75 4.63 4.53 1rjeA1 ASP 187 HB2 0.01 0.10 0.11 -0.04 2.71 2.88 1rjeA1 ASP 187 HB3 0.02 -0.05 -0.00 -0.04 2.70 2.63 1rjeA1 VAL 188 H 0.06 0.26 -0.34 -0.55 8.24 7.67 1rjeA1 VAL 188 HA 0.08 0.18 0.76 -0.75 4.13 4.39 1rjeA1 VAL 188 HB 0.13 -0.04 0.14 -0.04 2.12 2.31 1rjeA1 VAL 188 HG13 0.02 -0.01 -0.04 -0.04 0.97 0.90 1rjeA1 VAL 188 HG23 0.02 0.02 -0.01 -0.04 0.95 0.94 1rjeA1 CYS 189 H 0.12 0.10 -0.26 -0.55 8.50 7.91 1rjeA1 CYS 189 HA 0.09 0.19 0.78 -0.75 4.58 4.88 1rjeA1 CYS 189 HB2 0.06 -0.03 0.05 -0.04 2.97 3.02 1rjeA1 CYS 189 HB3 0.41 -0.02 -0.16 -0.04 2.97 3.17 1rjeA1 THR 190 H 0.10 0.31 -0.04 -0.55 8.28 8.10 1rjeA1 THR 190 HA 0.06 0.13 0.63 -0.75 4.39 4.45 1rjeA1 THR 190 HB 0.20 0.02 0.03 -0.04 4.32 4.54 1rjeA1 THR 190 HG23 0.07 -0.03 -0.30 -0.04 1.22 0.92 1rjeA1 LYS 191 H 0.11 0.22 0.11 -0.55 8.42 8.31 1rjeA1 LYS 191 HA 0.12 0.22 0.87 -0.75 4.32 4.77 1rjeA1 LYS 191 HB2 0.06 -0.01 0.02 -0.04 1.87 1.90 1rjeA1 LYS 191 HB3 0.07 -0.12 0.08 -0.04 1.79 1.79 1rjeA1 LYS 191 HG2 0.06 0.14 -0.48 -0.04 1.46 1.13 1rjeA1 LYS 191 HG3 0.04 0.03 -0.14 -0.04 1.46 1.35 1rjeA1 LYS 191 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 1rjeA1 LYS 191 HD3 0.05 -0.02 0.02 -0.04 1.68 1.69 1rjeA1 LYS 191 HE2 0.03 0.01 -0.04 -0.04 2.99 2.96 1rjeA1 LYS 191 HE3 0.03 0.05 -0.13 -0.04 2.99 2.91 1rjeA1 ARG 192 H 0.12 0.13 0.15 -0.55 8.46 8.31 1rjeA1 ARG 192 HA 0.32 0.19 0.42 -0.75 4.34 4.52 1rjeA1 ARG 192 HB2 0.07 0.06 0.15 -0.04 1.90 2.13 1rjeA1 ARG 192 HB3 0.09 -0.11 0.17 -0.04 1.80 1.91 1rjeA1 ARG 192 HG2 0.13 -0.09 -0.20 -0.04 1.67 1.47 1rjeA1 ARG 192 HG3 0.12 0.24 0.12 -0.04 1.67 2.11 1rjeA1 ARG 192 HD2 0.06 -0.09 0.01 -0.04 3.22 3.16 1rjeA1 ARG 192 HD3 0.07 -0.02 -0.04 -0.04 3.22 3.18 1rjeA1 GLU 193 H 0.10 0.01 -0.06 -0.55 8.60 8.10 1rjeA1 GLU 193 HA 0.12 0.08 0.33 -0.75 4.29 4.06 1rjeA1 GLU 193 HB2 0.07 0.02 0.08 -0.04 2.09 2.22 1rjeA1 GLU 193 HB3 0.07 -0.05 0.08 -0.04 1.99 2.05 1rjeA1 GLU 193 HG2 0.05 -0.05 -0.05 -0.04 2.34 2.25 1rjeA1 GLU 193 HG3 0.03 0.04 -0.16 -0.04 2.34 2.21 1rjeA1 ILE 194 H 0.07 0.02 -0.38 -0.55 8.25 7.41 1rjeA1 ILE 194 HA -0.02 0.11 0.46 -0.75 4.18 3.97 1rjeA1 ILE 194 HB -0.03 -0.01 0.04 -0.04 1.89 1.84 1rjeA1 ILE 194 HG12 -0.01 0.05 -0.06 -0.04 1.49 1.43 1rjeA1 ILE 194 HG13 0.02 -0.19 -0.06 -0.04 1.21 0.94 1rjeA1 ILE 194 HG23 -0.07 0.08 -0.19 -0.04 0.93 0.71 1rjeA1 ILE 194 HD13 0.00 -0.01 -0.06 -0.04 0.88 0.77 1rjeA1 PRO 195 HA -0.25 0.16 0.56 -0.51 4.44 4.39 1rjeA1 PRO 195 HB2 -0.12 0.04 0.04 -0.04 2.28 2.19 1rjeA1 PRO 195 HB3 -0.51 -0.03 0.05 -0.04 2.02 1.49 1rjeA1 PRO 195 HG2 -0.21 0.04 0.13 -0.04 2.03 1.94 1rjeA1 PRO 195 HG3 -0.29 -0.02 0.14 -0.04 2.03 1.81 1rjeA1 PRO 195 HD2 -0.09 0.21 0.30 -0.04 3.68 4.06 1rjeA1 PRO 195 HD3 -0.06 0.19 0.34 -0.04 3.65 4.08 1rjeA1 THR 196 H -0.35 0.23 0.29 -0.55 8.28 7.90 1rjeA1 THR 196 HA -0.37 0.34 1.01 -0.75 4.39 4.62 1rjeA1 THR 196 HB -0.46 -0.12 0.15 -0.04 4.32 3.85 1rjeA1 THR 196 HG23 -0.68 -0.02 -0.08 -0.04 1.22 0.39 1rjeA1 ILE 197 H -0.40 0.47 0.27 -0.55 8.25 8.04 1rjeA1 ILE 197 HA -0.51 0.25 0.85 -0.75 4.18 4.01 1rjeA1 ILE 197 HB -0.33 -0.07 0.14 -0.04 1.89 1.59 1rjeA1 ILE 197 HG12 -0.90 0.05 -0.03 -0.04 1.49 0.56 1rjeA1 ILE 197 HG13 -0.63 -0.02 -0.56 -0.04 1.21 -0.04 1rjeA1 ILE 197 HG23 -0.27 -0.01 -0.11 -0.04 0.93 0.49 1rjeA1 ILE 197 HD13 -0.12 -0.01 -0.11 -0.04 0.88 0.59 1rjeA1 VAL 198 H -0.33 0.29 0.05 -0.55 8.24 7.69 1rjeA1 VAL 198 HA -0.45 0.15 0.82 -0.75 4.13 3.90 1rjeA1 VAL 198 HB -1.25 -0.08 0.10 -0.04 2.12 0.86 1rjeA1 VAL 198 HG13 -1.41 0.01 -0.11 -0.04 0.97 -0.59 1rjeA1 VAL 198 HG23 -0.21 0.01 -0.10 -0.04 0.95 0.61 1rjeA1 ILE 199 H -0.30 0.34 0.19 -0.55 8.25 7.93 1rjeA1 ILE 199 HA -0.12 0.30 0.96 -0.75 4.18 4.56 1rjeA1 ILE 199 HB -0.09 -0.09 0.19 -0.04 1.89 1.86 1rjeA1 ILE 199 HG12 -0.09 0.06 -0.06 -0.04 1.49 1.36 1rjeA1 ILE 199 HG13 -0.20 0.01 -0.28 -0.04 1.21 0.70 1rjeA1 ILE 199 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.86 1rjeA1 ILE 199 HD13 -0.06 -0.01 -0.05 -0.04 0.88 0.72 1rjeA1 SER 200 H 0.14 0.39 0.11 -0.55 8.46 8.55 1rjeA1 SER 200 HA 0.14 0.42 0.94 -0.75 4.49 5.24 1rjeA1 SER 200 HB2 0.37 -0.13 0.11 -0.04 3.95 4.26 1rjeA1 SER 200 HB3 0.54 0.07 -0.06 -0.04 3.93 4.43 1rjeA1 GLU 201 H 0.10 0.32 -0.11 -0.55 8.60 8.37 1rjeA1 GLU 201 HA 0.21 -0.02 0.73 -0.75 4.29 4.46 1rjeA1 GLU 201 HB2 0.06 -0.00 0.11 -0.04 2.09 2.22 1rjeA1 GLU 201 HB3 0.08 0.09 0.18 -0.04 1.99 2.29 1rjeA1 GLU 201 HG2 0.02 0.00 -0.09 -0.04 2.34 2.23 1rjeA1 GLU 201 HG3 -0.02 -0.02 0.07 -0.04 2.34 2.33 1rjeA1 CYS 202 H 0.27 0.56 0.40 -0.55 8.50 9.19 1rjeA1 CYS 202 HA 0.15 -0.00 0.39 -0.75 4.58 4.36 1rjeA1 CYS 202 HB2 0.21 0.18 0.11 -0.04 2.97 3.42 1rjeA1 CYS 202 HB3 0.19 -0.05 0.16 -0.04 2.97 3.23 1rjeA1 LEU 203 H 0.18 0.18 -0.28 -0.55 8.37 7.91 1rjeA1 LEU 203 HA 0.22 0.20 0.73 -0.75 4.35 4.74 1rjeA1 LEU 203 HB2 0.15 0.20 -0.13 -0.04 1.64 1.82 1rjeA1 LEU 203 HB3 0.20 -0.03 -0.04 -0.04 1.64 1.73 1rjeA1 LEU 203 HG 0.14 -0.03 -0.43 -0.04 1.64 1.28 1rjeA1 LEU 203 HD13 0.08 -0.03 -0.03 -0.04 0.93 0.91 1rjeA1 LEU 203 HD23 0.15 0.00 -0.22 -0.04 0.89 0.79 1rjeA1 LEU 204 H 0.19 0.19 0.09 -0.55 8.37 8.29 1rjeA1 LEU 204 HA 0.11 0.06 0.26 -0.75 4.35 4.03 1rjeA1 LEU 204 HB2 0.21 0.05 0.01 -0.04 1.64 1.87 1rjeA1 LEU 204 HB3 0.07 0.03 0.04 -0.04 1.64 1.73 1rjeA1 LEU 204 HG 0.32 -0.05 0.06 -0.04 1.64 1.93 1rjeA1 LEU 204 HD13 0.36 0.03 -0.04 -0.04 0.93 1.24 1rjeA1 LEU 204 HD23 0.19 0.00 -0.06 -0.04 0.89 0.98 1rjeA1 CYS 205 H -0.01 0.06 -0.41 -0.55 8.50 7.59 1rjeA1 CYS 205 HA 0.03 0.11 0.47 -0.75 4.58 4.44 1rjeA1 CYS 205 HB2 -0.15 0.00 0.01 -0.04 2.97 2.79 1rjeA1 CYS 205 HB3 -0.05 0.01 0.07 -0.04 2.97 2.97 1rjeA1 TYR 206 H -0.09 0.27 -0.24 -0.55 8.29 7.68 1rjeA1 TYR 206 HA 0.02 0.25 0.67 -0.75 4.56 4.75 1rjeA1 TYR 206 HB2 0.06 0.08 0.10 -0.04 3.06 3.25 1rjeA1 TYR 206 HB3 0.04 -0.08 0.19 -0.04 2.98 3.09 1rjeA1 TYR 206 HD2 0.07 0.13 0.07 -0.04 7.15 7.37 1rjeA1 TYR 206 HE2 0.08 0.03 -0.00 -0.04 6.85 6.92 1rjeA1 MET 207 H 0.07 0.20 -0.49 -0.55 8.47 7.69 1rjeA1 MET 207 HA -0.04 0.08 0.79 -0.75 4.52 4.59 1rjeA1 MET 207 HB2 0.05 0.11 0.01 -0.04 2.15 2.29 1rjeA1 MET 207 HB3 0.04 -0.11 0.01 -0.04 2.03 1.92 1rjeA1 MET 207 HG2 0.06 -0.07 -0.10 -0.04 2.63 2.48 1rjeA1 MET 207 HG3 0.10 0.10 -0.14 -0.04 2.56 2.59 1rjeA1 MET 207 HE3 0.05 -0.03 -0.37 -0.04 2.10 1.71 1rjeA1 HIS 208 H -0.06 0.05 0.15 -0.55 8.41 8.02 1rjeA1 HIS 208 HA 0.03 0.17 0.58 -0.75 4.63 4.66 1rjeA1 HIS 208 HB2 0.02 -0.09 0.14 -0.04 3.26 3.30 1rjeA1 HIS 208 HB3 0.01 -0.08 0.18 -0.04 3.20 3.27 1rjeA1 HIS 208 HD2 0.02 0.00 0.02 -0.04 6.97 6.97 1rjeA1 HIS 208 HE1 0.03 0.04 0.03 -0.04 7.75 7.80 1rjeA1 ASN 209 H 0.11 0.19 0.15 -0.55 8.53 8.43 1rjeA1 ASN 209 HA 0.05 0.17 0.39 -0.75 4.76 4.62 1rjeA1 ASN 209 HB2 0.01 0.03 0.10 -0.04 2.88 2.98 1rjeA1 ASN 209 HB3 -0.00 0.00 0.07 -0.04 2.79 2.82 1rjeA1 ASN 209 HD21 -0.01 0.07 -0.03 -0.04 7.03 7.01 1rjeA1 ASN 209 HD22 -0.03 -0.01 -0.09 -0.04 7.74 7.57 1rjeA1 ASN 210 H 0.04 0.05 -0.12 -0.55 8.53 7.95 1rjeA1 ASN 210 HA -0.03 0.19 0.57 -0.75 4.76 4.74 1rjeA1 ASN 210 HB2 0.01 -0.06 0.11 -0.04 2.88 2.89 1rjeA1 ASN 210 HB3 -0.00 0.07 -0.06 -0.04 2.79 2.76 1rjeA1 ASN 210 HD21 -0.03 0.08 -0.02 -0.04 7.03 7.02 1rjeA1 ASN 210 HD22 -0.02 -0.13 -0.02 -0.04 7.74 7.52 1rjeA1 GLU 211 H 0.06 0.04 -0.17 -0.55 8.60 7.99 1rjeA1 GLU 211 HA 0.02 0.16 0.47 -0.75 4.29 4.18 1rjeA1 GLU 211 HB2 0.07 -0.08 0.12 -0.04 2.09 2.17 1rjeA1 GLU 211 HB3 0.05 0.05 0.02 -0.04 1.99 2.06 1rjeA1 GLU 211 HG2 0.09 -0.04 0.09 -0.04 2.34 2.45 1rjeA1 GLU 211 HG3 0.05 0.28 0.17 -0.04 2.34 2.81 1rjeA1 SER 212 H 0.00 0.31 -0.27 -0.55 8.46 7.96 1rjeA1 SER 212 HA -0.01 0.10 0.48 -0.75 4.49 4.30 1rjeA1 SER 212 HB2 -0.10 -0.01 -0.01 -0.04 3.95 3.79 1rjeA1 SER 212 HB3 0.00 0.02 0.00 -0.04 3.93 3.91 1rjeA1 GLN 213 H -0.10 0.29 -0.21 -0.55 8.47 7.91 1rjeA1 GLN 213 HA -0.36 0.12 0.54 -0.75 4.36 3.91 1rjeA1 GLN 213 HB2 -0.15 0.11 0.18 -0.04 2.15 2.25 1rjeA1 GLN 213 HB3 -0.12 0.02 0.12 -0.04 2.02 2.00 1rjeA1 GLN 213 HG2 -0.14 -0.00 0.02 -0.04 2.40 2.24 1rjeA1 GLN 213 HG3 -0.19 -0.03 -0.02 -0.04 2.39 2.10 1rjeA1 GLN 213 HE21 -0.50 0.35 0.18 -0.04 6.97 6.96 1rjeA1 GLN 213 HE22 -0.34 -0.09 0.11 -0.04 7.69 7.32 1rjeA1 LEU 214 H -0.08 0.34 -0.21 -0.55 8.37 7.88 1rjeA1 LEU 214 HA -0.09 0.09 0.58 -0.75 4.35 4.19 1rjeA1 LEU 214 HB2 -0.05 0.05 0.12 -0.04 1.64 1.73 1rjeA1 LEU 214 HB3 -0.03 0.07 0.06 -0.04 1.64 1.71 1rjeA1 LEU 214 HG -0.02 -0.02 -0.07 -0.04 1.64 1.48 1rjeA1 LEU 214 HD13 -0.04 0.00 0.04 -0.04 0.93 0.88 1rjeA1 LEU 214 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.82 1rjeA1 LEU 215 H -0.05 0.20 -0.47 -0.55 8.37 7.51 1rjeA1 LEU 215 HA 0.06 0.07 0.55 -0.75 4.35 4.28 1rjeA1 LEU 215 HB2 0.06 0.19 0.13 -0.04 1.64 1.98 1rjeA1 LEU 215 HB3 0.07 0.10 0.08 -0.04 1.64 1.85 1rjeA1 LEU 215 HG 0.38 -0.01 -0.11 -0.04 1.64 1.86 1rjeA1 LEU 215 HD13 0.11 0.02 0.02 -0.04 0.93 1.03 1rjeA1 LEU 215 HD23 0.19 -0.02 -0.07 -0.04 0.89 0.94 1rjeA1 ILE 216 H -0.21 0.25 -0.32 -0.55 8.25 7.42 1rjeA1 ILE 216 HA -0.37 0.07 0.50 -0.75 4.18 3.62 1rjeA1 ILE 216 HB -0.66 0.08 0.17 -0.04 1.89 1.44 1rjeA1 ILE 216 HG12 -1.36 -0.04 -0.04 -0.04 1.49 0.01 1rjeA1 ILE 216 HG13 -0.53 0.00 -0.01 -0.04 1.21 0.64 1rjeA1 ILE 216 HG23 -1.22 0.01 -0.15 -0.04 0.93 -0.47 1rjeA1 ILE 216 HD13 -1.39 -0.02 -0.10 -0.04 0.88 -0.68 1rjeA1 ASN 217 H -0.20 0.37 -0.12 -0.55 8.53 8.04 1rjeA1 ASN 217 HA -0.20 0.10 0.43 -0.75 4.76 4.33 1rjeA1 ASN 217 HB2 -0.12 -0.00 0.11 -0.04 2.88 2.83 1rjeA1 ASN 217 HB3 -0.12 -0.01 0.02 -0.04 2.79 2.64 1rjeA1 ASN 217 HD21 -0.16 -0.02 0.01 -0.04 7.03 6.82 1rjeA1 ASN 217 HD22 -0.12 -0.04 -0.01 -0.04 7.74 7.53 1rjeA1 THR 218 H -0.04 0.27 -0.34 -0.55 8.28 7.61 1rjeA1 THR 218 HA -0.05 0.11 0.47 -0.75 4.39 4.16 1rjeA1 THR 218 HB 0.01 0.02 0.09 -0.04 4.32 4.40 1rjeA1 THR 218 HG23 -0.03 -0.01 -0.09 -0.04 1.22 1.05 1rjeA1 ILE 219 H 0.12 0.29 -0.24 -0.55 8.25 7.87 1rjeA1 ILE 219 HA 0.02 0.09 0.40 -0.75 4.18 3.93 1rjeA1 ILE 219 HB 0.55 0.16 0.12 -0.04 1.89 2.68 1rjeA1 ILE 219 HG12 0.13 0.00 -0.04 -0.04 1.49 1.54 1rjeA1 ILE 219 HG13 0.13 -0.08 -0.03 -0.04 1.21 1.19 1rjeA1 ILE 219 HG23 0.31 -0.00 -0.17 -0.04 0.93 1.03 1rjeA1 ILE 219 HD13 0.17 0.01 -0.02 -0.04 0.88 1.00 1rjeA1 MET 220 H 0.05 0.33 -0.25 -0.55 8.47 8.04 1rjeA1 MET 220 HA -0.26 0.05 0.42 -0.75 4.52 3.98 1rjeA1 MET 220 HB2 -0.32 0.09 0.08 -0.04 2.15 1.96 1rjeA1 MET 220 HB3 -0.83 0.00 -0.11 -0.04 2.03 1.05 1rjeA1 MET 220 HG2 -1.12 -0.06 -0.04 -0.04 2.63 1.38 1rjeA1 MET 220 HG3 -0.17 0.12 0.06 -0.04 2.56 2.52 1rjeA1 MET 220 HE3 -0.23 -0.01 -0.08 -0.04 2.10 1.74 1rjeA1 SER 221 H -0.09 0.20 -0.44 -0.55 8.46 7.59 1rjeA1 SER 221 HA -0.03 0.11 0.47 -0.75 4.49 4.28 1rjeA1 SER 221 HB2 -0.06 0.05 0.07 -0.04 3.95 3.97 1rjeA1 SER 221 HB3 -0.04 -0.08 0.04 -0.04 3.93 3.82 1rjeA1 LYS 222 H -0.07 0.09 -0.59 -0.55 8.42 7.29 1rjeA1 LYS 222 HA -0.14 -0.01 0.42 -0.75 4.32 3.84 1rjeA1 LYS 222 HB2 -0.30 0.06 0.17 -0.04 1.87 1.76 1rjeA1 LYS 222 HB3 -1.09 0.01 -0.11 -0.04 1.79 0.55 1rjeA1 LYS 222 HG2 -0.21 -0.03 -0.00 -0.04 1.46 1.18 1rjeA1 LYS 222 HG3 -0.17 -0.04 -0.06 -0.04 1.46 1.16 1rjeA1 LYS 222 HD2 -0.34 -0.04 -0.12 -0.04 1.69 1.15 1rjeA1 LYS 222 HD3 -0.44 0.04 -0.18 -0.04 1.68 1.06 1rjeA1 LYS 222 HE2 -0.09 -0.09 -0.06 -0.04 2.99 2.71 1rjeA1 LYS 222 HE3 -0.07 -0.04 -0.21 -0.04 2.99 2.64 1rjeA1 PHE 223 H 0.15 0.25 -0.20 -0.55 8.34 7.99 1rjeA1 PHE 223 HA 0.16 0.16 0.82 -0.75 4.62 5.02 1rjeA1 PHE 223 HB2 0.44 -0.05 -0.08 -0.04 3.15 3.42 1rjeA1 PHE 223 HB3 0.17 0.11 0.04 -0.04 3.06 3.34 1rjeA1 PHE 223 HD2 0.19 0.10 -0.03 -0.04 7.28 7.50 1rjeA1 PHE 223 HE2 0.04 -0.08 -0.18 -0.04 7.38 7.12 1rjeA1 PHE 223 HZ 0.01 -0.06 -0.14 -0.04 7.32 7.09 1rjeA1 SER 224 H 0.33 0.44 0.18 -0.55 8.46 8.87 1rjeA1 SER 224 HA 0.33 0.12 0.56 -0.75 4.49 4.75 1rjeA1 SER 224 HB2 0.23 0.08 0.07 -0.04 3.95 4.28 1rjeA1 SER 224 HB3 0.23 -0.09 0.05 -0.04 3.93 4.08 1rjeA1 HIS 225 H 0.23 0.25 -0.04 -0.55 8.41 8.30 1rjeA1 HIS 225 HA -0.35 0.29 0.91 -0.75 4.63 4.72 1rjeA1 HIS 225 HB2 -0.21 -0.04 -0.10 -0.04 3.26 2.87 1rjeA1 HIS 225 HB3 -0.14 0.02 0.10 -0.04 3.20 3.14 1rjeA1 HIS 225 HD2 -0.45 -0.02 0.03 -0.04 6.97 6.49 1rjeA1 HIS 225 HE1 -0.12 -0.02 -0.01 -0.04 7.75 7.56 1rjeA1 GLY 226 H -1.13 0.42 0.30 -0.55 8.43 7.47 1rjeA1 GLY 226 HA2 -0.62 0.16 0.79 -0.51 4.01 3.82 1rjeA1 GLY 226 HA3 -1.22 -0.03 0.34 -0.51 4.01 2.59 1rjeA1 LEU 227 H -0.58 0.13 0.10 -0.55 8.37 7.48 1rjeA1 LEU 227 HA -0.18 0.20 0.63 -0.75 4.35 4.25 1rjeA1 LEU 227 HB2 -0.40 0.10 0.03 -0.04 1.64 1.33 1rjeA1 LEU 227 HB3 -1.09 0.09 0.08 -0.04 1.64 0.68 1rjeA1 LEU 227 HG -0.26 -0.11 -0.26 -0.04 1.64 0.97 1rjeA1 LEU 227 HD13 -0.03 -0.01 -0.23 -0.04 0.93 0.61 1rjeA1 LEU 227 HD23 -0.18 0.02 -0.06 -0.04 0.89 0.62 1rjeA1 TRP 228 H 0.38 0.53 0.20 -0.55 7.97 8.53 1rjeA1 TRP 228 HA 0.01 0.24 0.85 -0.75 4.62 4.96 1rjeA1 TRP 228 HB2 0.37 0.04 0.11 -0.04 3.23 3.71 1rjeA1 TRP 228 HB3 -0.25 -0.09 0.24 -0.04 3.23 3.09 1rjeA1 TRP 228 HD1 -0.15 -0.06 -0.51 -0.04 7.22 6.45 1rjeA1 TRP 228 HE1 0.23 -0.11 -0.13 -0.04 10.20 10.15 1rjeA1 TRP 228 HE3 0.32 0.04 -0.05 -0.04 7.59 7.86 1rjeA1 TRP 228 HZ2 0.21 -0.07 -0.13 -0.04 7.44 7.41 1rjeA1 TRP 228 HZ3 0.13 -0.01 -0.00 -0.04 7.13 7.20 1rjeA1 TRP 228 HH2 0.11 0.11 -0.19 -0.04 7.19 7.19 1rjeA1 ILE 229 H -0.06 0.40 0.19 -0.55 8.25 8.24 1rjeA1 ILE 229 HA 0.02 0.41 0.94 -0.75 4.18 4.80 1rjeA1 ILE 229 HB -0.03 -0.06 0.18 -0.04 1.89 1.93 1rjeA1 ILE 229 HG12 -0.03 0.02 -0.11 -0.04 1.49 1.32 1rjeA1 ILE 229 HG13 -0.08 -0.02 -0.26 -0.04 1.21 0.81 1rjeA1 ILE 229 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.83 1rjeA1 ILE 229 HD13 -0.09 0.04 -0.18 -0.04 0.88 0.61 1rjeA1 SER 230 H 0.01 0.46 0.17 -0.55 8.46 8.56 1rjeA1 SER 230 HA 0.27 0.02 0.86 -0.75 4.49 4.88 1rjeA1 SER 230 HB2 0.14 0.02 -0.06 -0.04 3.95 4.01 1rjeA1 SER 230 HB3 -0.12 -0.03 0.10 -0.04 3.93 3.84 1rjeA1 TYR 231 H 0.26 0.21 0.16 -0.55 8.29 8.37 1rjeA1 TYR 231 HA -0.01 0.37 1.06 -0.75 4.56 5.22 1rjeA1 TYR 231 HB2 0.03 0.05 0.09 -0.04 3.06 3.18 1rjeA1 TYR 231 HB3 0.06 -0.14 0.22 -0.04 2.98 3.08 1rjeA1 TYR 231 HD2 0.05 -0.05 -0.08 -0.04 7.15 7.03 1rjeA1 TYR 231 HE2 0.04 -0.03 -0.08 -0.04 6.85 6.74 1rjeA1 ASP 232 H -0.62 0.39 0.31 -0.55 8.40 7.93 1rjeA1 ASP 232 HA -0.00 0.03 0.53 -0.75 4.63 4.44 1rjeA1 ASP 232 HB2 -0.06 -0.04 -0.32 -0.04 2.71 2.25 1rjeA1 ASP 232 HB3 0.05 0.21 -0.04 -0.04 2.70 2.88 1rjeA1 PRO 233 HA -0.41 0.25 0.90 -0.51 4.44 4.67 1rjeA1 PRO 233 HB2 -0.09 0.05 -0.02 -0.04 2.28 2.18 1rjeA1 PRO 233 HB3 -0.36 0.05 0.13 -0.04 2.02 1.80 1rjeA1 PRO 233 HG2 -0.01 0.01 0.02 -0.04 2.03 2.01 1rjeA1 PRO 233 HG3 0.07 0.03 0.05 -0.04 2.03 2.14 1rjeA1 PRO 233 HD2 0.01 0.08 0.21 -0.04 3.68 3.94 1rjeA1 PRO 233 HD3 0.03 0.06 0.22 -0.04 3.65 3.92 1rjeA1 ILE 234 H -0.19 0.44 0.11 -0.55 8.25 8.07 1rjeA1 ILE 234 HA 0.06 0.30 0.81 -0.75 4.18 4.60 1rjeA1 ILE 234 HB 0.03 -0.07 -0.15 -0.04 1.89 1.66 1rjeA1 ILE 234 HG12 -0.16 -0.03 -0.26 -0.04 1.49 1.00 1rjeA1 ILE 234 HG13 -0.12 -0.03 -0.04 -0.04 1.21 0.98 1rjeA1 ILE 234 HG23 -0.02 0.03 -0.38 -0.04 0.93 0.52 1rjeA1 ILE 234 HD13 -0.12 0.06 -0.14 -0.04 0.88 0.65 1rjeA1 GLY 235 H 0.10 0.44 0.13 -0.55 8.43 8.55 1rjeA1 GLY 235 HA2 0.20 -0.02 0.33 -0.51 4.01 4.01 1rjeA1 GLY 235 HA3 0.11 0.03 0.23 -0.51 4.01 3.86 1rjeA1 GLY 236 H 0.08 0.20 -0.13 -0.55 8.43 8.04 1rjeA1 GLY 236 HA2 -0.05 -0.05 0.41 -0.51 4.01 3.80 1rjeA1 GLY 236 HA3 0.21 0.09 0.76 -0.51 4.01 4.56 1rjeA1 SER 237 H -0.03 0.02 0.20 -0.55 8.46 8.10 1rjeA1 SER 237 HA 0.02 0.18 0.61 -0.75 4.49 4.55 1rjeA1 SER 237 HB2 0.01 0.04 -0.02 -0.04 3.95 3.93 1rjeA1 SER 237 HB3 0.01 -0.07 -0.08 -0.04 3.93 3.75 1rjeA1 GLN 238 H -0.00 -0.07 0.07 -0.55 8.47 7.92 1rjeA1 GLN 238 HA 0.00 0.09 0.37 -0.75 4.36 4.08 1rjeA1 GLN 238 HB2 0.01 -0.07 0.04 -0.04 2.15 2.09 1rjeA1 GLN 238 HB3 0.01 0.15 0.04 -0.04 2.02 2.17 1rjeA1 GLN 238 HG2 -0.03 -0.13 0.10 -0.04 2.40 2.31 1rjeA1 GLN 238 HG3 -0.02 0.02 0.04 -0.04 2.39 2.39 1rjeA1 GLN 238 HE21 -0.00 0.03 0.01 -0.04 6.97 6.97 1rjeA1 GLN 238 HE22 -0.02 -0.06 0.03 -0.04 7.69 7.60 1rjeA1 PRO 239 HA 0.01 0.09 0.60 -0.51 4.44 4.63 1rjeA1 PRO 239 HB2 0.01 0.03 0.00 -0.04 2.28 2.28 1rjeA1 PRO 239 HB3 0.01 0.06 0.12 -0.04 2.02 2.16 1rjeA1 PRO 239 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1rjeA1 PRO 239 HG3 0.01 0.05 0.10 -0.04 2.03 2.15 1rjeA1 PRO 239 HD2 0.01 0.07 0.21 -0.04 3.68 3.92 1rjeA1 PRO 239 HD3 0.01 0.14 0.23 -0.04 3.65 3.98 1rjeA1 ASN 240 H 0.01 0.16 0.14 -0.55 8.53 8.29 1rjeA1 ASN 240 HA 0.01 0.01 0.27 -0.75 4.76 4.30 1rjeA1 ASN 240 HB2 0.01 -0.04 -0.15 -0.04 2.88 2.66 1rjeA1 ASN 240 HB3 0.01 0.16 0.24 -0.04 2.79 3.16 1rjeA1 ASN 240 HD21 0.00 -0.01 0.05 -0.04 7.03 7.03 1rjeA1 ASN 240 HD22 0.00 0.03 0.05 -0.04 7.74 7.79 1rjeA1 ASP 241 H 0.03 0.30 -0.38 -0.55 8.40 7.81 1rjeA1 ASP 241 HA 0.05 0.10 0.74 -0.75 4.63 4.76 1rjeA1 ASP 241 HB2 0.06 0.00 -0.16 -0.04 2.71 2.58 1rjeA1 ASP 241 HB3 0.08 0.21 0.07 -0.04 2.70 3.02 1rjeA1 ARG 242 H 0.03 0.27 0.05 -0.55 8.46 8.26 1rjeA1 ARG 242 HA 0.02 0.15 0.64 -0.75 4.34 4.40 1rjeA1 ARG 242 HB2 -0.00 0.07 0.07 -0.04 1.90 2.00 1rjeA1 ARG 242 HB3 -0.01 -0.06 0.16 -0.04 1.80 1.85 1rjeA1 ARG 242 HG2 0.01 0.00 -0.11 -0.04 1.67 1.52 1rjeA1 ARG 242 HG3 0.01 0.06 -0.24 -0.04 1.67 1.46 1rjeA1 ARG 242 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1rjeA1 ARG 242 HD3 -0.00 0.02 -0.04 -0.04 3.22 3.16 1rjeA1 PHE 243 H 0.11 0.22 -0.32 -0.55 8.34 7.80 1rjeA1 PHE 243 HA -0.16 0.06 0.46 -0.75 4.62 4.22 1rjeA1 PHE 243 HB2 -0.58 -0.04 0.08 -0.04 3.15 2.58 1rjeA1 PHE 243 HB3 -0.47 0.19 0.07 -0.04 3.06 2.81 1rjeA1 PHE 243 HD2 -0.26 0.02 -0.11 -0.04 7.28 6.88 1rjeA1 PHE 243 HE2 -0.15 -0.01 0.01 -0.04 7.38 7.19 1rjeA1 PHE 243 HZ -0.06 -0.00 0.03 -0.04 7.32 7.25 1rjeA1 GLY 244 H 0.11 0.36 0.02 -0.55 8.43 8.38 1rjeA1 GLY 244 HA2 0.02 0.11 0.48 -0.51 4.01 4.11 1rjeA1 GLY 244 HA3 0.08 0.08 0.35 -0.51 4.01 4.01 1rjeA1 ALA 245 H -0.01 0.15 -0.11 -0.55 8.40 7.88 1rjeA1 ALA 245 HA -0.02 0.09 0.52 -0.75 4.34 4.18 1rjeA1 ALA 245 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 1rjeA1 ILE 246 H -0.09 0.41 -0.24 -0.55 8.25 7.77 1rjeA1 ILE 246 HA -0.07 0.08 0.57 -0.75 4.18 4.01 1rjeA1 ILE 246 HB -0.18 0.14 0.15 -0.04 1.89 1.96 1rjeA1 ILE 246 HG12 -0.05 -0.02 0.03 -0.04 1.49 1.40 1rjeA1 ILE 246 HG13 -0.05 -0.06 0.04 -0.04 1.21 1.09 1rjeA1 ILE 246 HG23 -0.12 -0.01 -0.09 -0.04 0.93 0.67 1rjeA1 ILE 246 HD13 -0.05 -0.01 -0.04 -0.04 0.88 0.74 1rjeA1 MET 247 H -0.21 0.32 -0.26 -0.55 8.47 7.78 1rjeA1 MET 247 HA -0.16 0.06 0.46 -0.75 4.52 4.12 1rjeA1 MET 247 HB2 -0.50 0.15 0.16 -0.04 2.15 1.92 1rjeA1 MET 247 HB3 -0.17 0.06 0.14 -0.04 2.03 2.02 1rjeA1 MET 247 HG2 -0.04 -0.02 -0.13 -0.04 2.63 2.40 1rjeA1 MET 247 HG3 -0.07 -0.07 0.05 -0.04 2.56 2.43 1rjeA1 MET 247 HE3 0.05 0.01 -0.06 -0.04 2.10 2.05 1rjeA1 GLN 248 H -0.06 0.39 -0.18 -0.55 8.47 8.08 1rjeA1 GLN 248 HA 0.00 0.06 0.58 -0.75 4.36 4.25 1rjeA1 GLN 248 HB2 -0.01 0.09 0.13 -0.04 2.15 2.31 1rjeA1 GLN 248 HB3 0.01 -0.02 0.05 -0.04 2.02 2.01 1rjeA1 GLN 248 HG2 0.02 -0.07 0.08 -0.04 2.40 2.39 1rjeA1 GLN 248 HG3 -0.00 0.15 0.10 -0.04 2.39 2.60 1rjeA1 GLN 248 HE21 0.02 -0.05 0.08 -0.04 6.97 6.98 1rjeA1 GLN 248 HE22 0.03 0.46 0.13 -0.04 7.69 8.27 1rjeA1 SER 249 H -0.04 0.27 -0.35 -0.55 8.46 7.80 1rjeA1 SER 249 HA -0.01 0.09 0.62 -0.75 4.49 4.44 1rjeA1 SER 249 HB2 -0.02 0.05 0.13 -0.04 3.95 4.07 1rjeA1 SER 249 HB3 -0.03 0.08 0.15 -0.04 3.93 4.09 1rjeA1 ASN 250 H -0.04 0.34 -0.20 -0.55 8.53 8.08 1rjeA1 ASN 250 HA -0.02 0.10 0.62 -0.75 4.76 4.71 1rjeA1 ASN 250 HB2 -0.05 0.08 0.16 -0.04 2.88 3.02 1rjeA1 ASN 250 HB3 -0.02 -0.04 0.03 -0.04 2.79 2.71 1rjeA1 ASN 250 HD21 -0.06 -0.05 -0.01 -0.04 7.03 6.87 1rjeA1 ASN 250 HD22 -0.07 -0.03 -0.04 -0.04 7.74 7.56 1rjeA1 LEU 251 H -0.01 0.36 -0.16 -0.55 8.37 8.01 1rjeA1 LEU 251 HA 0.02 0.07 0.61 -0.75 4.35 4.29 1rjeA1 LEU 251 HB2 0.03 0.09 0.13 -0.04 1.64 1.86 1rjeA1 LEU 251 HB3 0.05 -0.05 -0.08 -0.04 1.64 1.52 1rjeA1 LEU 251 HG 0.02 0.09 0.06 -0.04 1.64 1.77 1rjeA1 LEU 251 HD13 0.10 -0.02 -0.13 -0.04 0.93 0.84 1rjeA1 LEU 251 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.87 1rjeA1 LYS 252 H 0.01 0.28 -0.22 -0.55 8.42 7.94 1rjeA1 LYS 252 HA 0.02 -0.02 0.47 -0.75 4.32 4.03 1rjeA1 LYS 252 HB2 0.02 0.10 0.16 -0.04 1.87 2.11 1rjeA1 LYS 252 HB3 0.01 0.04 0.15 -0.04 1.79 1.95 1rjeA1 LYS 252 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 1rjeA1 LYS 252 HG3 0.01 0.02 -0.20 -0.04 1.46 1.24 1rjeA1 LYS 252 HD2 0.01 -0.06 0.06 -0.04 1.69 1.67 1rjeA1 LYS 252 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 1rjeA1 LYS 252 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.92 1rjeA1 LYS 252 HE3 0.01 0.02 -0.03 -0.04 2.99 2.95 1rjeA1 GLU 253 H 0.00 0.25 -0.29 -0.55 8.60 8.01 1rjeA1 GLU 253 HA 0.00 0.10 0.45 -0.75 4.29 4.09 1rjeA1 GLU 253 HB2 -0.00 0.12 0.15 -0.04 2.09 2.32 1rjeA1 GLU 253 HB3 -0.00 0.01 0.10 -0.04 1.99 2.06 1rjeA1 GLU 253 HG2 0.00 0.00 0.06 -0.04 2.34 2.36 1rjeA1 GLU 253 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 1rjeA1 SER 254 H 0.01 0.25 -0.18 -0.55 8.46 7.99 1rjeA1 SER 254 HA 0.01 0.09 0.45 -0.75 4.49 4.29 1rjeA1 SER 254 HB2 0.01 -0.04 0.05 -0.04 3.95 3.93 1rjeA1 SER 254 HB3 0.01 -0.01 0.14 -0.04 3.93 4.03 1rjeA1 ARG 255 H 0.01 0.26 -0.05 -0.55 8.46 8.13 1rjeA1 ARG 255 HA 0.01 0.21 0.82 -0.75 4.34 4.62 1rjeA1 ARG 255 HB2 0.02 0.04 0.03 -0.04 1.90 1.94 1rjeA1 ARG 255 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 1rjeA1 ARG 255 HG2 0.02 0.03 -0.38 -0.04 1.67 1.30 1rjeA1 ARG 255 HG3 0.03 -0.01 -0.05 -0.04 1.67 1.59 1rjeA1 ARG 255 HD2 0.02 0.00 -0.03 -0.04 3.22 3.18 1rjeA1 ARG 255 HD3 0.03 0.00 -0.06 -0.04 3.22 3.16 1rjeA1 ASN 256 H 0.01 0.16 -0.19 -0.55 8.53 7.96 1rjeA1 ASN 256 HA 0.01 0.14 0.39 -0.75 4.76 4.54 1rjeA1 ASN 256 HB2 0.00 0.03 -0.12 -0.04 2.88 2.76 1rjeA1 ASN 256 HB3 -0.00 0.06 0.25 -0.04 2.79 3.06 1rjeA1 ASN 256 HD21 0.01 -0.08 0.01 -0.04 7.03 6.93 1rjeA1 ASN 256 HD22 0.01 0.20 0.08 -0.04 7.74 7.99 1rjeA1 LEU 257 H 0.02 0.41 -0.16 -0.55 8.37 8.09 1rjeA1 LEU 257 HA 0.00 0.11 0.76 -0.75 4.35 4.47 1rjeA1 LEU 257 HB2 -0.02 0.07 -0.25 -0.04 1.64 1.40 1rjeA1 LEU 257 HB3 0.03 -0.03 -0.10 -0.04 1.64 1.50 1rjeA1 LEU 257 HG 0.10 0.05 -0.23 -0.04 1.64 1.51 1rjeA1 LEU 257 HD13 -0.22 0.00 -0.06 -0.04 0.93 0.61 1rjeA1 LEU 257 HD23 0.04 -0.00 -0.10 -0.04 0.89 0.79 1rjeA1 GLU 258 H 0.06 0.21 0.12 -0.55 8.60 8.45 1rjeA1 GLU 258 HA 0.06 0.17 0.91 -0.75 4.29 4.67 1rjeA1 GLU 258 HB2 0.05 -0.00 0.04 -0.04 2.09 2.14 1rjeA1 GLU 258 HB3 0.06 -0.01 -0.09 -0.04 1.99 1.91 1rjeA1 GLU 258 HG2 0.05 0.02 -0.06 -0.04 2.34 2.31 1rjeA1 GLU 258 HG3 0.04 0.03 -0.42 -0.04 2.34 1.94 1rjeA1 MET 259 H 0.07 0.17 0.01 -0.55 8.47 8.18 1rjeA1 MET 259 HA 0.09 0.44 0.75 -0.75 4.52 5.04 1rjeA1 MET 259 HB2 0.05 -0.06 0.11 -0.04 2.15 2.21 1rjeA1 MET 259 HB3 0.03 -0.02 0.05 -0.04 2.03 2.05 1rjeA1 MET 259 HG2 -0.00 0.07 -0.17 -0.04 2.63 2.49 1rjeA1 MET 259 HG3 0.16 -0.04 -0.31 -0.04 2.56 2.32 1rjeA1 MET 259 HE3 0.07 -0.00 -0.08 -0.04 2.10 2.05 1rjeA1 PRO 260 HA 0.07 0.05 0.25 -0.51 4.44 4.29 1rjeA1 PRO 260 HB2 0.14 -0.01 0.00 -0.04 2.28 2.37 1rjeA1 PRO 260 HB3 0.24 -0.02 0.04 -0.04 2.02 2.24 1rjeA1 PRO 260 HG2 -0.21 -0.01 -0.37 -0.04 2.03 1.40 1rjeA1 PRO 260 HG3 0.01 -0.00 -0.11 -0.04 2.03 1.88 1rjeA1 PRO 260 HD2 0.03 0.40 -0.06 -0.04 3.68 4.00 1rjeA1 PRO 260 HD3 0.04 0.28 -0.30 -0.04 3.65 3.63 1rjeA1 THR 261 H 0.07 0.39 -0.13 -0.55 8.28 8.05 1rjeA1 THR 261 HA -0.02 0.07 0.73 -0.75 4.39 4.42 1rjeA1 THR 261 HB 0.11 -0.04 0.13 -0.04 4.32 4.47 1rjeA1 THR 261 HG23 0.08 0.02 -0.09 -0.04 1.22 1.19 1rjeA1 LEU 262 H 0.04 0.35 -0.42 -0.55 8.37 7.80 1rjeA1 LEU 262 HA 0.11 0.25 0.57 -0.75 4.35 4.52 1rjeA1 LEU 262 HB2 0.05 0.08 0.01 -0.04 1.64 1.74 1rjeA1 LEU 262 HB3 0.04 -0.02 0.08 -0.04 1.64 1.69 1rjeA1 LEU 262 HG 0.07 -0.12 -0.25 -0.04 1.64 1.30 1rjeA1 LEU 262 HD13 0.06 0.03 -0.29 -0.04 0.93 0.69 1rjeA1 LEU 262 HD23 0.02 0.03 -0.06 -0.04 0.89 0.84 1rjeA1 MET 263 H 0.02 0.18 0.02 -0.55 8.47 8.14 1rjeA1 MET 263 HA 0.03 0.09 0.43 -0.75 4.52 4.32 1rjeA1 MET 263 HB2 -0.01 0.03 0.02 -0.04 2.15 2.15 1rjeA1 MET 263 HB3 -0.00 0.05 0.02 -0.04 2.03 2.06 1rjeA1 MET 263 HG2 0.01 0.01 0.01 -0.04 2.63 2.63 1rjeA1 MET 263 HG3 0.01 0.03 -0.03 -0.04 2.56 2.53 1rjeA1 MET 263 HE3 0.03 0.03 0.00 -0.04 2.10 2.12 1rjeA1 THR 264 H -0.07 0.02 -0.32 -0.55 8.28 7.36 1rjeA1 THR 264 HA -0.16 0.10 0.46 -0.75 4.39 4.04 1rjeA1 THR 264 HB -0.45 -0.00 0.01 -0.04 4.32 3.83 1rjeA1 THR 264 HG23 -0.55 0.01 -0.08 -0.04 1.22 0.56 1rjeA1 TYR 265 H -0.05 0.29 -0.42 -0.55 8.29 7.55 1rjeA1 TYR 265 HA 0.04 0.05 0.67 -0.75 4.56 4.57 1rjeA1 TYR 265 HB2 0.11 0.20 0.18 -0.04 3.06 3.50 1rjeA1 TYR 265 HB3 0.15 -0.08 -0.03 -0.04 2.98 2.99 1rjeA1 TYR 265 HD2 -0.03 0.06 -0.14 -0.04 7.15 7.00 1rjeA1 TYR 265 HE2 -0.11 -0.01 -0.06 -0.04 6.85 6.63 1rjeA1 ASN 266 H 0.08 0.31 -0.28 -0.55 8.53 8.09 1rjeA1 ASN 266 HA 0.09 -0.03 0.56 -0.75 4.76 4.62 1rjeA1 ASN 266 HB2 0.05 0.09 -0.13 -0.04 2.88 2.85 1rjeA1 ASN 266 HB3 0.04 0.13 0.01 -0.04 2.79 2.93 1rjeA1 ASN 266 HD21 0.02 0.00 -0.09 -0.04 7.03 6.93 1rjeA1 ASN 266 HD22 0.03 -0.15 -0.49 -0.04 7.74 7.09 1rjeA1 SER 267 H 0.11 0.09 -0.15 -0.55 8.46 7.96 1rjeA1 SER 267 HA 0.00 0.23 0.79 -0.75 4.49 4.76 1rjeA1 SER 267 HB2 0.02 -0.08 0.17 -0.04 3.95 4.02 1rjeA1 SER 267 HB3 0.02 0.12 0.00 -0.04 3.93 4.03 1rjeA1 LYS 268 H 0.00 0.21 0.12 -0.55 8.42 8.19 1rjeA1 LYS 268 HA 0.03 0.17 0.49 -0.75 4.32 4.25 1rjeA1 LYS 268 HB2 -0.01 0.04 -0.08 -0.04 1.87 1.77 1rjeA1 LYS 268 HB3 -0.03 0.04 0.01 -0.04 1.79 1.77 1rjeA1 LYS 268 HG2 0.01 -0.12 0.06 -0.04 1.46 1.37 1rjeA1 LYS 268 HG3 0.02 0.11 -0.23 -0.04 1.46 1.32 1rjeA1 LYS 268 HD2 -0.00 -0.08 -0.08 -0.04 1.69 1.50 1rjeA1 LYS 268 HD3 -0.01 -0.02 0.06 -0.04 1.68 1.67 1rjeA1 LYS 268 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1rjeA1 LYS 268 HE3 0.02 0.20 0.09 -0.04 2.99 3.26 1rjeA1 GLU 269 H 0.05 0.01 -0.14 -0.55 8.60 7.98 1rjeA1 GLU 269 HA 0.06 0.23 0.53 -0.75 4.29 4.36 1rjeA1 GLU 269 HB2 0.05 -0.09 0.06 -0.04 2.09 2.06 1rjeA1 GLU 269 HB3 0.05 0.10 -0.07 -0.04 1.99 2.03 1rjeA1 GLU 269 HG2 0.03 0.07 0.00 -0.04 2.34 2.40 1rjeA1 GLU 269 HG3 0.04 0.09 -0.01 -0.04 2.34 2.42 1rjeA1 LYS 270 H 0.10 -0.03 -0.22 -0.55 8.42 7.72 1rjeA1 LYS 270 HA 0.12 0.16 0.41 -0.75 4.32 4.26 1rjeA1 LYS 270 HB2 0.18 -0.18 0.06 -0.04 1.87 1.89 1rjeA1 LYS 270 HB3 0.30 0.13 0.02 -0.04 1.79 2.20 1rjeA1 LYS 270 HG2 0.08 0.09 0.02 -0.04 1.46 1.61 1rjeA1 LYS 270 HG3 0.07 -0.09 0.01 -0.04 1.46 1.41 1rjeA1 LYS 270 HD2 0.07 -0.24 0.08 -0.04 1.69 1.55 1rjeA1 LYS 270 HD3 0.03 0.20 0.10 -0.04 1.68 1.97 1rjeA1 LYS 270 HE2 0.03 0.02 0.01 -0.04 2.99 3.01 1rjeA1 LYS 270 HE3 0.03 -0.08 -0.01 -0.04 2.99 2.90 1rjeA1 TYR 271 H 0.23 0.25 -0.36 -0.55 8.29 7.87 1rjeA1 TYR 271 HA -0.24 0.08 0.41 -0.75 4.56 4.06 1rjeA1 TYR 271 HB2 0.04 0.13 0.02 -0.04 3.06 3.21 1rjeA1 TYR 271 HB3 0.02 0.03 -0.03 -0.04 2.98 2.96 1rjeA1 TYR 271 HD2 0.05 0.07 -0.23 -0.04 7.15 7.00 1rjeA1 TYR 271 HE2 -0.05 0.01 -0.13 -0.04 6.85 6.64 1rjeA1 ALA 272 H 0.18 0.25 -0.46 -0.55 8.40 7.82 1rjeA1 ALA 272 HA 0.28 0.05 0.37 -0.75 4.34 4.29 1rjeA1 ALA 272 HB3 0.10 0.03 -0.01 -0.04 1.41 1.49 1rjeA1 SER 273 H 0.06 0.21 -0.60 -0.55 8.46 7.58 1rjeA1 SER 273 HA 0.03 0.13 0.43 -0.75 4.49 4.33 1rjeA1 SER 273 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 1rjeA1 SER 273 HB3 0.05 0.06 0.07 -0.04 3.93 4.07 1rjeA1 ARG 274 H -0.16 0.31 -0.46 -0.55 8.46 7.60 1rjeA1 ARG 274 HA -0.37 0.06 0.53 -0.75 4.34 3.81 1rjeA1 ARG 274 HB2 -1.11 0.11 0.03 -0.04 1.90 0.89 1rjeA1 ARG 274 HB3 -1.14 -0.06 0.01 -0.04 1.80 0.57 1rjeA1 ARG 274 HG2 -0.69 -0.07 0.00 -0.04 1.67 0.87 1rjeA1 ARG 274 HG3 -0.75 0.05 0.01 -0.04 1.67 0.94 1rjeA1 ARG 274 HD2 -2.32 -0.05 0.02 -0.04 3.22 0.82 1rjeA1 ARG 274 HD3 -1.13 0.16 0.06 -0.04 3.22 2.27 1rjeA1 TRP 275 H 0.22 0.27 -0.38 -0.55 7.97 7.54 1rjeA1 TRP 275 HA -0.24 0.12 0.74 -0.75 4.62 4.48 1rjeA1 TRP 275 HB2 -0.13 0.09 0.08 -0.04 3.23 3.24 1rjeA1 TRP 275 HB3 -0.11 -0.01 0.16 -0.04 3.23 3.22 1rjeA1 TRP 275 HD1 -0.39 0.04 -0.00 -0.04 7.22 6.82 1rjeA1 TRP 275 HE1 -2.42 -0.01 -0.03 -0.04 10.20 7.70 1rjeA1 TRP 275 HE3 -0.27 0.06 0.00 -0.04 7.59 7.34 1rjeA1 TRP 275 HZ2 -0.91 -0.04 -0.07 -0.04 7.44 6.38 1rjeA1 TRP 275 HZ3 -0.90 0.12 -0.03 -0.04 7.13 6.28 1rjeA1 TRP 275 HH2 -0.40 -0.06 -0.07 -0.04 7.19 6.61 1rjeA1 SER 276 H -0.07 0.28 -0.61 -0.55 8.46 7.51 1rjeA1 SER 276 HA 0.05 0.17 0.36 -0.75 4.49 4.32 1rjeA1 SER 276 HB2 -0.00 -0.03 0.05 -0.04 3.95 3.93 1rjeA1 SER 276 HB3 -0.01 0.03 0.10 -0.04 3.93 4.01 1rjeA1 ALA 277 H -0.07 0.01 -0.32 -0.55 8.40 7.48 1rjeA1 ALA 277 HA -0.03 0.05 0.41 -0.75 4.34 4.02 1rjeA1 ALA 277 HB3 -0.11 -0.02 -0.02 -0.04 1.41 1.22 1rjeA1 ALA 278 H 0.04 0.07 -0.38 -0.55 8.40 7.58 1rjeA1 ALA 278 HA 0.15 0.07 0.51 -0.75 4.34 4.31 1rjeA1 ALA 278 HB3 0.24 0.05 -0.15 -0.04 1.41 1.51 1rjeA1 PRO 279 HA 0.08 0.12 0.45 -0.51 4.44 4.58 1rjeA1 PRO 279 HB2 0.08 -0.02 0.02 -0.04 2.28 2.32 1rjeA1 PRO 279 HB3 0.08 0.01 0.13 -0.04 2.02 2.20 1rjeA1 PRO 279 HG2 0.15 0.05 0.22 -0.04 2.03 2.40 1rjeA1 PRO 279 HG3 0.14 0.01 0.17 -0.04 2.03 2.30 1rjeA1 PRO 279 HD2 0.29 0.19 0.36 -0.04 3.68 4.48 1rjeA1 PRO 279 HD3 0.18 0.15 0.29 -0.04 3.65 4.23 1rjeA1 ASN 280 H 0.15 0.37 0.07 -0.55 8.53 8.57 1rjeA1 ASN 280 HA 0.07 0.11 0.80 -0.75 4.76 4.99 1rjeA1 ASN 280 HB2 0.08 -0.02 0.04 -0.04 2.88 2.94 1rjeA1 ASN 280 HB3 0.11 0.07 0.26 -0.04 2.79 3.19 1rjeA1 ASN 280 HD21 0.05 -0.02 -0.03 -0.04 7.03 6.99 1rjeA1 ASN 280 HD22 0.07 0.00 0.03 -0.04 7.74 7.80 1rjeA1 VAL 281 H 0.07 0.26 0.11 -0.55 8.24 8.12 1rjeA1 VAL 281 HA 0.06 0.25 1.05 -0.75 4.13 4.74 1rjeA1 VAL 281 HB 0.07 -0.03 0.07 -0.04 2.12 2.19 1rjeA1 VAL 281 HG13 0.06 0.00 -0.15 -0.04 0.97 0.84 1rjeA1 VAL 281 HG23 0.12 0.03 -0.28 -0.04 0.95 0.79 1rjeA1 ILE 282 H 0.02 0.46 0.24 -0.55 8.25 8.43 1rjeA1 ILE 282 HA 0.03 0.14 0.86 -0.75 4.18 4.46 1rjeA1 ILE 282 HB 0.01 0.03 0.11 -0.04 1.89 2.01 1rjeA1 ILE 282 HG12 0.02 0.00 -0.02 -0.04 1.49 1.45 1rjeA1 ILE 282 HG13 0.03 -0.04 -0.23 -0.04 1.21 0.93 1rjeA1 ILE 282 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.84 1rjeA1 ILE 282 HD13 0.03 0.01 -0.03 -0.04 0.88 0.84 1rjeA1 VAL 283 H 0.02 0.24 0.12 -0.55 8.24 8.07 1rjeA1 VAL 283 HA -0.01 0.25 0.57 -0.75 4.13 4.18 1rjeA1 VAL 283 HB 0.02 0.10 -0.18 -0.04 2.12 2.03 1rjeA1 VAL 283 HG13 0.03 0.05 -0.10 -0.04 0.97 0.90 1rjeA1 VAL 283 HG23 -0.02 -0.01 -0.15 -0.04 0.95 0.73 1rjeA1 ASN 284 H -0.01 0.46 0.19 -0.55 8.53 8.63 1rjeA1 ASN 284 HA 0.01 0.08 0.83 -0.75 4.76 4.94 1rjeA1 ASN 284 HB2 0.02 0.04 0.04 -0.04 2.88 2.94 1rjeA1 ASN 284 HB3 0.03 -0.02 0.02 -0.04 2.79 2.77 1rjeA1 ASN 284 HD21 0.01 0.04 -0.15 -0.04 7.03 6.89 1rjeA1 ASN 284 HD22 0.01 0.04 -0.18 -0.04 7.74 7.57 1rjeA1 ASP 285 H 0.03 0.09 0.20 -0.55 8.40 8.17 1rjeA1 ASP 285 HA 0.00 0.24 0.86 -0.75 4.63 4.98 1rjeA1 ASP 285 HB2 0.04 0.19 0.44 -0.04 2.71 3.33 1rjeA1 ASP 285 HB3 -0.02 0.03 0.26 -0.04 2.70 2.92 1rjeA1 MET 286 H 0.12 0.65 0.31 -0.55 8.47 9.00 1rjeA1 MET 286 HA 0.14 0.08 0.28 -0.75 4.52 4.26 1rjeA1 MET 286 HB2 0.21 0.08 0.11 -0.04 2.15 2.50 1rjeA1 MET 286 HB3 0.18 -0.03 0.03 -0.04 2.03 2.17 1rjeA1 MET 286 HG2 0.18 0.05 -0.25 -0.04 2.63 2.56 1rjeA1 MET 286 HG3 0.31 0.01 -0.09 -0.04 2.56 2.74 1rjeA1 MET 286 HE3 0.15 -0.04 -0.23 -0.04 2.10 1.94 1rjeA1 TRP 287 H 0.32 0.19 -0.27 -0.55 7.97 7.66 1rjeA1 TRP 287 HA 0.16 0.15 0.64 -0.75 4.62 4.82 1rjeA1 TRP 287 HB2 0.05 0.02 -0.01 -0.04 3.23 3.25 1rjeA1 TRP 287 HB3 0.04 -0.02 -0.01 -0.04 3.23 3.20 1rjeA1 TRP 287 HD1 0.04 -0.00 -0.14 -0.04 7.22 7.08 1rjeA1 TRP 287 HE1 0.06 0.03 -0.05 -0.04 10.20 10.20 1rjeA1 TRP 287 HE3 0.03 0.03 -0.09 -0.04 7.59 7.53 1rjeA1 TRP 287 HZ2 0.09 0.02 -0.03 -0.04 7.44 7.48 1rjeA1 TRP 287 HZ3 -0.05 0.00 -0.07 -0.04 7.13 6.98 1rjeA1 TRP 287 HH2 0.15 0.00 -0.04 -0.04 7.19 7.26 1rjeA1 GLU 288 H 0.18 0.16 -0.21 -0.55 8.60 8.17 1rjeA1 GLU 288 HA -0.07 0.10 0.54 -0.75 4.29 4.11 1rjeA1 GLU 288 HB2 0.06 0.16 0.11 -0.04 2.09 2.37 1rjeA1 GLU 288 HB3 0.02 0.05 0.03 -0.04 1.99 2.05 1rjeA1 GLU 288 HG2 0.09 0.05 0.05 -0.04 2.34 2.48 1rjeA1 GLU 288 HG3 0.15 -0.09 0.06 -0.04 2.34 2.42 1rjeA1 ILE 289 H 0.07 0.28 -0.26 -0.55 8.25 7.79 1rjeA1 ILE 289 HA 0.01 0.07 0.56 -0.75 4.18 4.06 1rjeA1 ILE 289 HB 0.09 0.05 0.04 -0.04 1.89 2.03 1rjeA1 ILE 289 HG12 0.03 0.01 -0.04 -0.04 1.49 1.45 1rjeA1 ILE 289 HG13 0.04 0.03 -0.12 -0.04 1.21 1.12 1rjeA1 ILE 289 HG23 0.05 0.01 -0.10 -0.04 0.93 0.84 1rjeA1 ILE 289 HD13 0.05 0.00 -0.09 -0.04 0.88 0.81 1rjeA1 PHE 290 H 0.10 0.20 -0.44 -0.55 8.34 7.65 1rjeA1 PHE 290 HA -0.00 0.05 0.48 -0.75 4.62 4.40 1rjeA1 PHE 290 HB2 0.03 0.06 0.14 -0.04 3.15 3.33 1rjeA1 PHE 290 HB3 -0.38 0.10 0.15 -0.04 3.06 2.89 1rjeA1 PHE 290 HD2 -0.47 -0.01 -0.01 -0.04 7.28 6.76 1rjeA1 PHE 290 HE2 0.06 -0.02 -0.03 -0.04 7.38 7.35 1rjeA1 PHE 290 HZ 0.10 0.00 -0.02 -0.04 7.32 7.37 1rjeA1 ASN 291 H -0.28 0.18 -0.31 -0.55 8.53 7.58 1rjeA1 ASN 291 HA -0.51 0.17 0.62 -0.75 4.76 4.28 1rjeA1 ASN 291 HB2 -0.34 0.02 0.09 -0.04 2.88 2.61 1rjeA1 ASN 291 HB3 -0.26 -0.01 0.02 -0.04 2.79 2.50 1rjeA1 ASN 291 HD21 -2.54 -0.11 -0.02 -0.04 7.03 4.32 1rjeA1 ASN 291 HD22 -1.23 0.56 0.13 -0.04 7.74 7.16 1rjeA1 ALA 292 H -0.13 0.10 -0.18 -0.55 8.40 7.64 1rjeA1 ALA 292 HA -0.09 0.18 0.77 -0.75 4.34 4.45 1rjeA1 ALA 292 HB3 -0.05 -0.00 0.04 -0.04 1.41 1.36 1rjeA1 GLN 293 H -0.05 0.14 0.03 -0.55 8.47 8.04 1rjeA1 GLN 293 HA -0.03 0.14 0.57 -0.75 4.36 4.30 1rjeA1 GLN 293 HB2 -0.01 -0.05 0.19 -0.04 2.15 2.24 1rjeA1 GLN 293 HB3 -0.00 0.00 -0.05 -0.04 2.02 1.93 1rjeA1 GLN 293 HG2 -0.01 0.03 0.02 -0.04 2.40 2.40 1rjeA1 GLN 293 HG3 -0.01 -0.03 -0.06 -0.04 2.39 2.25 1rjeA1 GLN 293 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 1rjeA1 GLN 293 HE22 0.00 -0.02 -0.06 -0.04 7.69 7.57 1rjeA1 ILE 294 H -0.04 0.20 -0.06 -0.55 8.25 7.80 1rjeA1 ILE 294 HA 0.03 0.05 0.54 -0.75 4.18 4.05 1rjeA1 ILE 294 HB -0.08 0.22 0.13 -0.04 1.89 2.12 1rjeA1 ILE 294 HG12 0.11 0.22 0.09 -0.04 1.49 1.87 1rjeA1 ILE 294 HG13 0.41 -0.07 0.01 -0.04 1.21 1.52 1rjeA1 ILE 294 HG23 0.16 0.00 -0.08 -0.04 0.93 0.97 1rjeA1 ILE 294 HD13 0.12 -0.02 -0.12 -0.04 0.88 0.82 1rjeA1 PRO 295 HA -0.05 0.21 0.42 -0.51 4.44 4.52 1rjeA1 PRO 295 HB2 -0.02 -0.22 0.09 -0.04 2.28 2.09 1rjeA1 PRO 295 HB3 -0.02 0.15 0.12 -0.04 2.02 2.23 1rjeA1 PRO 295 HG2 0.00 -0.15 0.07 -0.04 2.03 1.91 1rjeA1 PRO 295 HG3 -0.00 0.13 0.08 -0.04 2.03 2.20 1rjeA1 PRO 295 HD2 0.04 -0.00 0.23 -0.04 3.68 3.91 1rjeA1 PRO 295 HD3 0.01 0.39 0.29 -0.04 3.65 4.30 1rjeA1 GLU 296 H -0.04 0.20 0.16 -0.55 8.60 8.37 1rjeA1 GLU 296 HA -0.07 0.16 0.47 -0.75 4.29 4.10 1rjeA1 GLU 296 HB2 -0.05 0.08 0.12 -0.04 2.09 2.20 1rjeA1 GLU 296 HB3 -0.03 -0.01 0.08 -0.04 1.99 1.99 1rjeA1 GLU 296 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 1rjeA1 GLU 296 HG3 -0.03 -0.02 -0.07 -0.04 2.34 2.18 1rjeA1 SER 297 H -0.03 0.09 -0.10 -0.55 8.46 7.88 1rjeA1 SER 297 HA -0.03 0.14 0.53 -0.75 4.49 4.37 1rjeA1 SER 297 HB2 -0.02 0.06 0.03 -0.04 3.95 3.98 1rjeA1 SER 297 HB3 -0.02 0.03 0.08 -0.04 3.93 3.98 1rjeA1 GLU 298 H -0.02 0.14 -0.37 -0.55 8.60 7.81 1rjeA1 GLU 298 HA -0.03 0.10 0.51 -0.75 4.29 4.12 1rjeA1 GLU 298 HB2 0.04 0.18 0.07 -0.04 2.09 2.33 1rjeA1 GLU 298 HB3 0.09 0.03 -0.04 -0.04 1.99 2.03 1rjeA1 GLU 298 HG2 0.03 -0.07 -0.00 -0.04 2.34 2.26 1rjeA1 GLU 298 HG3 0.09 0.05 0.05 -0.04 2.34 2.49 1rjeA1 ARG 299 H -0.03 0.36 -0.17 -0.55 8.46 8.07 1rjeA1 ARG 299 HA 0.07 0.05 0.44 -0.75 4.34 4.14 1rjeA1 ARG 299 HB2 -0.06 0.06 0.11 -0.04 1.90 1.97 1rjeA1 ARG 299 HB3 0.02 -0.02 -0.02 -0.04 1.80 1.73 1rjeA1 ARG 299 HG2 -0.25 -0.05 0.01 -0.04 1.67 1.34 1rjeA1 ARG 299 HG3 -0.06 -0.06 -0.02 -0.04 1.67 1.49 1rjeA1 ARG 299 HD2 -0.39 0.21 -0.06 -0.04 3.22 2.94 1rjeA1 ARG 299 HD3 -0.17 0.00 -0.15 -0.04 3.22 2.86 1rjeA1 LYS 300 H -0.03 0.32 -0.33 -0.55 8.42 7.83 1rjeA1 LYS 300 HA -0.01 0.07 0.52 -0.75 4.32 4.14 1rjeA1 LYS 300 HB2 -0.02 0.04 0.11 -0.04 1.87 1.95 1rjeA1 LYS 300 HB3 -0.03 0.10 0.09 -0.04 1.79 1.90 1rjeA1 LYS 300 HG2 -0.03 0.02 -0.14 -0.04 1.46 1.27 1rjeA1 LYS 300 HG3 -0.02 -0.02 0.06 -0.04 1.46 1.43 1rjeA1 LYS 300 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.62 1rjeA1 LYS 300 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 1rjeA1 LYS 300 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 1rjeA1 LYS 300 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1rjeA1 ARG 301 H -0.06 0.25 -0.33 -0.55 8.46 7.76 1rjeA1 ARG 301 HA -0.09 0.08 0.47 -0.75 4.34 4.04 1rjeA1 ARG 301 HB2 -0.07 0.09 0.15 -0.04 1.90 2.03 1rjeA1 ARG 301 HB3 -0.13 0.08 0.10 -0.04 1.80 1.81 1rjeA1 ARG 301 HG2 -0.14 0.04 -0.09 -0.04 1.67 1.44 1rjeA1 ARG 301 HG3 -0.09 -0.02 0.04 -0.04 1.67 1.56 1rjeA1 ARG 301 HD2 -0.07 0.04 -0.01 -0.04 3.22 3.13 1rjeA1 ARG 301 HD3 -0.06 -0.05 0.00 -0.04 3.22 3.07 1rjeA1 LEU 302 H -0.16 0.37 -0.14 -0.55 8.37 7.90 1rjeA1 LEU 302 HA -0.49 0.09 0.49 -0.75 4.35 3.68 1rjeA1 LEU 302 HB2 -0.12 0.07 0.06 -0.04 1.64 1.61 1rjeA1 LEU 302 HB3 -0.57 -0.06 0.05 -0.04 1.64 1.01 1rjeA1 LEU 302 HG -0.42 0.24 0.08 -0.04 1.64 1.50 1rjeA1 LEU 302 HD13 -1.09 -0.03 -0.01 -0.04 0.93 -0.23 1rjeA1 LEU 302 HD23 -0.62 -0.01 -0.03 -0.04 0.89 0.19 1rjeA1 ARG 303 H -0.03 0.26 -0.39 -0.55 8.46 7.75 1rjeA1 ARG 303 HA 0.05 0.06 0.58 -0.75 4.34 4.28 1rjeA1 ARG 303 HB2 0.00 0.11 0.15 -0.04 1.90 2.12 1rjeA1 ARG 303 HB3 -0.00 -0.03 -0.01 -0.04 1.80 1.71 1rjeA1 ARG 303 HG2 0.11 -0.07 0.07 -0.04 1.67 1.74 1rjeA1 ARG 303 HG3 0.12 0.15 0.08 -0.04 1.67 1.98 1rjeA1 ARG 303 HD2 0.05 -0.02 0.01 -0.04 3.22 3.23 1rjeA1 ARG 303 HD3 0.08 -0.06 0.00 -0.04 3.22 3.21 1rjeA1 SER 304 H -0.11 0.24 -0.40 -0.55 8.46 7.64 1rjeA1 SER 304 HA -0.14 0.04 0.46 -0.75 4.49 4.10 1rjeA1 SER 304 HB2 -0.09 -0.07 0.08 -0.04 3.95 3.83 1rjeA1 SER 304 HB3 -0.08 0.02 0.11 -0.04 3.93 3.93 1rjeA1 LEU 305 H -0.22 0.13 -0.46 -0.55 8.37 7.28 1rjeA1 LEU 305 HA -0.16 0.11 0.51 -0.75 4.35 4.05 1rjeA1 LEU 305 HB2 -0.48 0.00 0.11 -0.04 1.64 1.23 1rjeA1 LEU 305 HB3 -0.27 -0.01 -0.08 -0.04 1.64 1.24 1rjeA1 LEU 305 HG -0.33 0.21 0.04 -0.04 1.64 1.52 1rjeA1 LEU 305 HD13 -0.72 -0.04 -0.31 -0.04 0.93 -0.17 1rjeA1 LEU 305 HD23 -0.17 0.06 -0.07 -0.04 0.89 0.67 1rjeA1 GLN 306 H -0.11 0.35 0.03 -0.55 8.47 8.19 1rjeA1 GLN 306 HA -0.10 0.20 0.78 -0.75 4.36 4.48 1rjeA1 GLN 306 HB2 0.23 -0.04 -0.06 -0.04 2.15 2.23 1rjeA1 GLN 306 HB3 0.16 -0.08 -0.01 -0.04 2.02 2.05 1rjeA1 GLN 306 HG2 0.06 0.12 -0.05 -0.04 2.40 2.50 1rjeA1 GLN 306 HG3 0.08 -0.02 -0.42 -0.04 2.39 1.99 1rjeA1 GLN 306 HE21 0.07 0.07 -0.07 -0.04 6.97 7.00 1rjeA1 GLN 306 HE22 0.07 0.05 -0.02 -0.04 7.69 7.75 1rjeA1 PHE 307 H 0.17 0.15 0.09 -0.55 8.34 8.20 1rjeA1 PHE 307 HA 0.07 0.20 0.64 -0.75 4.62 4.77 1rjeA1 PHE 307 HB2 0.06 -0.02 0.21 -0.04 3.15 3.35 1rjeA1 PHE 307 HB3 0.05 -0.05 0.00 -0.04 3.06 3.02 1rjeA1 PHE 307 HD2 0.04 -0.01 0.01 -0.04 7.28 7.27 1rjeA1 PHE 307 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1rjeA1 PHE 307 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.27 1rjeA1 LEU 308 H 0.15 0.38 0.09 -0.55 8.37 8.44 1rjeA1 LEU 308 HA 0.09 -0.00 0.64 -0.75 4.35 4.33 1rjeA1 LEU 308 HB2 -0.01 0.09 -0.02 -0.04 1.64 1.66 1rjeA1 LEU 308 HB3 -0.03 0.06 0.13 -0.04 1.64 1.77 1rjeA1 LEU 308 HG -0.10 -0.11 -0.40 -0.04 1.64 0.99 1rjeA1 LEU 308 HD13 -0.19 -0.00 -0.15 -0.04 0.93 0.55 1rjeA1 LEU 308 HD23 -0.66 0.01 -0.06 -0.04 0.89 0.14 1rjeA1 ASP 309 H 0.10 0.26 0.03 -0.55 8.40 8.24 1rjeA1 ASP 309 HA 0.07 0.14 0.32 -0.75 4.63 4.41 1rjeA1 ASP 309 HB2 0.04 -0.06 0.11 -0.04 2.71 2.76 1rjeA1 ASP 309 HB3 0.02 0.01 0.02 -0.04 2.70 2.71 1rjeA1 GLU 310 H 0.01 0.10 -0.10 -0.55 8.60 8.06 1rjeA1 GLU 310 HA -0.00 0.20 0.84 -0.75 4.29 4.58 1rjeA1 GLU 310 HB2 -0.02 -0.00 0.19 -0.04 2.09 2.21 1rjeA1 GLU 310 HB3 -0.03 -0.09 0.10 -0.04 1.99 1.93 1rjeA1 GLU 310 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 1rjeA1 GLU 310 HG3 -0.02 0.06 0.01 -0.04 2.34 2.34 1rjeA1 LEU 311 H 0.01 0.38 0.06 -0.55 8.37 8.27 1rjeA1 LEU 311 HA -0.02 0.12 0.50 -0.75 4.35 4.20 1rjeA1 LEU 311 HB2 0.07 0.15 0.04 -0.04 1.64 1.86 1rjeA1 LEU 311 HB3 0.08 0.01 0.07 -0.04 1.64 1.76 1rjeA1 LEU 311 HG 0.37 -0.06 -0.07 -0.04 1.64 1.83 1rjeA1 LEU 311 HD13 0.27 0.01 0.01 -0.04 0.93 1.18 1rjeA1 LEU 311 HD23 0.26 0.03 -0.02 -0.04 0.89 1.11 1rjeA1 GLU 312 H -0.04 0.14 -0.05 -0.55 8.60 8.11 1rjeA1 GLU 312 HA -0.23 0.15 0.58 -0.75 4.29 4.04 1rjeA1 GLU 312 HB2 -0.06 0.07 0.09 -0.04 2.09 2.15 1rjeA1 GLU 312 HB3 -0.06 -0.01 0.06 -0.04 1.99 1.95 1rjeA1 GLU 312 HG2 -0.06 0.07 -0.02 -0.04 2.34 2.29 1rjeA1 GLU 312 HG3 -0.09 -0.01 -0.18 -0.04 2.34 2.01 1rjeA1 GLU 313 H -0.07 0.09 -0.29 -0.55 8.60 7.78 1rjeA1 GLU 313 HA -0.07 0.11 0.56 -0.75 4.29 4.14 1rjeA1 GLU 313 HB2 -0.04 0.10 0.07 -0.04 2.09 2.18 1rjeA1 GLU 313 HB3 -0.04 0.03 0.03 -0.04 1.99 1.98 1rjeA1 GLU 313 HG2 -0.04 0.04 0.01 -0.04 2.34 2.31 1rjeA1 GLU 313 HG3 -0.04 -0.07 0.01 -0.04 2.34 2.20 1rjeA1 LEU 314 H -0.09 0.22 -0.41 -0.55 8.37 7.55 1rjeA1 LEU 314 HA -0.02 0.09 0.62 -0.75 4.35 4.28 1rjeA1 LEU 314 HB2 -0.09 0.01 0.09 -0.04 1.64 1.60 1rjeA1 LEU 314 HB3 -0.03 0.18 0.11 -0.04 1.64 1.86 1rjeA1 LEU 314 HG 0.10 -0.02 -0.15 -0.04 1.64 1.52 1rjeA1 LEU 314 HD13 0.02 -0.02 0.03 -0.04 0.93 0.92 1rjeA1 LEU 314 HD23 -0.43 0.02 -0.03 -0.04 0.89 0.41 1rjeA1 LYS 315 H -0.36 0.25 -0.30 -0.55 8.42 7.45 1rjeA1 LYS 315 HA -0.65 0.05 0.52 -0.75 4.32 3.48 1rjeA1 LYS 315 HB2 -2.07 0.08 0.12 -0.04 1.87 -0.04 1rjeA1 LYS 315 HB3 -0.69 0.11 0.17 -0.04 1.79 1.34 1rjeA1 LYS 315 HG2 -0.67 -0.01 -0.21 -0.04 1.46 0.53 1rjeA1 LYS 315 HG3 -2.00 -0.06 0.03 -0.04 1.46 -0.62 1rjeA1 LYS 315 HD2 -1.01 0.03 -0.01 -0.04 1.69 0.66 1rjeA1 LYS 315 HD3 -0.49 0.01 -0.01 -0.04 1.68 1.15 1rjeA1 LYS 315 HE2 -0.28 -0.02 -0.03 -0.04 2.99 2.62 1rjeA1 LYS 315 HE3 -0.35 -0.02 -0.03 -0.04 2.99 2.55 1rjeA1 VAL 316 H -0.20 0.38 -0.15 -0.55 8.24 7.72 1rjeA1 VAL 316 HA -0.09 0.05 0.41 -0.75 4.13 3.74 1rjeA1 VAL 316 HB -0.05 0.04 0.12 -0.04 2.12 2.19 1rjeA1 VAL 316 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.86 1rjeA1 VAL 316 HG23 -0.09 0.05 0.04 -0.04 0.95 0.91 1rjeA1 MET 317 H -0.02 0.26 -0.37 -0.55 8.47 7.79 1rjeA1 MET 317 HA 0.03 0.10 0.50 -0.75 4.52 4.39 1rjeA1 MET 317 HB2 0.10 0.05 0.09 -0.04 2.15 2.36 1rjeA1 MET 317 HB3 0.09 0.05 0.10 -0.04 2.03 2.22 1rjeA1 MET 317 HG2 0.26 -0.00 -0.23 -0.04 2.63 2.62 1rjeA1 MET 317 HG3 0.37 -0.00 -0.00 -0.04 2.56 2.89 1rjeA1 MET 317 HE3 0.06 -0.02 -0.16 -0.04 2.10 1.95 1rjeA1 GLN 318 H 0.06 0.42 -0.21 -0.55 8.47 8.20 1rjeA1 GLN 318 HA 0.29 0.12 0.29 -0.75 4.36 4.30 1rjeA1 GLN 318 HB2 0.26 0.12 0.05 -0.04 2.15 2.54 1rjeA1 GLN 318 HB3 0.25 -0.18 -0.10 -0.04 2.02 1.95 1rjeA1 GLN 318 HG2 0.12 0.05 0.04 -0.04 2.40 2.57 1rjeA1 GLN 318 HG3 0.16 0.01 -0.08 -0.04 2.39 2.44 1rjeA1 GLN 318 HE21 0.07 0.07 0.02 -0.04 6.97 7.09 1rjeA1 GLN 318 HE22 0.16 -0.03 -0.06 -0.04 7.69 7.72 1rjeA1 THR 319 H -0.02 0.40 -0.35 -0.55 8.28 7.75 1rjeA1 THR 319 HA 0.00 -0.07 0.76 -0.75 4.39 4.32 1rjeA1 THR 319 HB -0.27 -0.07 0.09 -0.04 4.32 4.03 1rjeA1 THR 319 HG23 -0.10 0.00 0.07 -0.04 1.22 1.16 1rjeA1 HIS 320 H -0.13 0.32 -0.37 -0.55 8.41 7.69 1rjeA1 HIS 320 HA -0.30 0.07 0.75 -0.75 4.63 4.40 1rjeA1 HIS 320 HB2 -1.30 0.16 0.17 -0.04 3.26 2.25 1rjeA1 HIS 320 HB3 -0.87 0.11 0.27 -0.04 3.20 2.67 1rjeA1 HIS 320 HD2 -0.16 0.08 -0.40 -0.04 6.97 6.44 1rjeA1 HIS 320 HE1 -0.18 -0.05 0.04 -0.04 7.75 7.52 1rjeA1 TYR 321 H 0.01 0.25 -0.53 -0.55 8.29 7.47 1rjeA1 TYR 321 HA -0.21 0.22 0.56 -0.75 4.56 4.38 1rjeA1 TYR 321 HB2 0.02 -0.06 0.07 -0.04 3.06 3.05 1rjeA1 TYR 321 HB3 -0.27 0.02 0.09 -0.04 2.98 2.77 1rjeA1 TYR 321 HD2 -0.09 0.01 -0.18 -0.04 7.15 6.85 1rjeA1 TYR 321 HE2 0.18 -0.04 -0.06 -0.04 6.85 6.88 1rjeA1 ILE 322 H -0.38 0.45 0.31 -0.55 8.25 8.08 1rjeA1 ILE 322 HA -0.08 0.12 0.93 -0.75 4.18 4.40 1rjeA1 ILE 322 HB -0.20 -0.02 -0.10 -0.04 1.89 1.53 1rjeA1 ILE 322 HG12 -0.50 -0.00 -0.26 -0.04 1.49 0.68 1rjeA1 ILE 322 HG13 -0.50 0.11 -0.00 -0.04 1.21 0.78 1rjeA1 ILE 322 HG23 -0.13 -0.05 -0.36 -0.04 0.93 0.35 1rjeA1 ILE 322 HD13 -1.01 0.01 -0.25 -0.04 0.88 -0.41 1rjeA1 LEU 323 H -0.06 0.37 0.14 -0.55 8.37 8.27 1rjeA1 LEU 323 HA -0.00 0.21 0.81 -0.75 4.35 4.62 1rjeA1 LEU 323 HB2 0.11 -0.03 -0.13 -0.04 1.64 1.55 1rjeA1 LEU 323 HB3 0.03 0.00 0.13 -0.04 1.64 1.76 1rjeA1 LEU 323 HG 0.02 0.08 -0.30 -0.04 1.64 1.40 1rjeA1 LEU 323 HD13 0.11 -0.00 -0.17 -0.04 0.93 0.82 1rjeA1 LEU 323 HD23 0.03 0.02 -0.19 -0.04 0.89 0.71 1rjeA1 MET 324 H -0.09 0.52 0.23 -0.55 8.47 8.59 1rjeA1 MET 324 HA -0.07 0.21 0.86 -0.75 4.52 4.77 1rjeA1 MET 324 HB2 -0.08 -0.08 0.03 -0.04 2.15 1.98 1rjeA1 MET 324 HB3 -0.31 -0.05 0.14 -0.04 2.03 1.76 1rjeA1 MET 324 HG2 -0.07 0.14 0.07 -0.04 2.63 2.73 1rjeA1 MET 324 HG3 -0.10 -0.04 -0.07 -0.04 2.56 2.30 1rjeA1 MET 324 HE3 -1.82 -0.01 -0.04 -0.04 2.10 0.19 1rjeA1 LYS 325 H -0.07 0.51 0.24 -0.55 8.42 8.56 1rjeA1 LYS 325 HA -0.04 0.27 0.79 -0.75 4.32 4.59 1rjeA1 LYS 325 HB2 0.00 -0.08 0.15 -0.04 1.87 1.91 1rjeA1 LYS 325 HB3 0.01 0.03 -0.01 -0.04 1.79 1.77 1rjeA1 LYS 325 HG2 -0.01 0.05 -0.15 -0.04 1.46 1.31 1rjeA1 LYS 325 HG3 -0.01 -0.04 -0.57 -0.04 1.46 0.79 1rjeA1 LYS 325 HD2 0.01 0.03 -0.07 -0.04 1.69 1.62 1rjeA1 LYS 325 HD3 0.00 -0.01 -0.11 -0.04 1.68 1.53 1rjeA1 LYS 325 HE2 0.01 0.00 -0.14 -0.04 2.99 2.82 1rjeA1 LYS 325 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.86 1rjeA1 ALA 326 H -0.04 0.36 0.18 -0.55 8.40 8.35 1rjeA1 ALA 326 HA 0.11 0.35 1.03 -0.75 4.34 5.07 1rjeA1 ALA 326 HB3 0.03 -0.01 0.12 -0.04 1.41 1.50 1rjeA1 GLN 327 H 0.17 0.63 0.34 -0.55 8.47 9.06 1rjeA1 GLN 327 HA 0.06 0.23 0.99 -0.75 4.36 4.89 1rjeA1 GLN 327 HB2 0.10 -0.03 0.18 -0.04 2.15 2.36 1rjeA1 GLN 327 HB3 0.07 0.05 0.07 -0.04 2.02 2.17 1rjeA1 GLN 327 HG2 0.01 0.02 0.02 -0.04 2.40 2.40 1rjeA1 GLN 327 HG3 0.06 -0.04 -0.11 -0.04 2.39 2.26 1rjeA1 GLN 327 HE21 0.10 0.00 -0.04 -0.04 6.97 6.98 1rjeA1 GLN 327 HE22 0.07 -0.04 -0.05 -0.04 7.69 7.64 1rjeA1 TRP 328 H -0.27 0.38 0.28 -0.55 7.97 7.82 1rjeA1 TRP 328 HA 0.09 0.10 0.81 -0.75 4.62 4.87 1rjeA1 TRP 328 HB2 0.11 0.03 0.09 -0.04 3.23 3.42 1rjeA1 TRP 328 HB3 0.12 -0.04 -0.14 -0.04 3.23 3.13 1rjeA1 TRP 328 HD1 0.15 0.08 -0.26 -0.04 7.22 7.15 1rjeA1 TRP 328 HE1 0.23 0.31 -0.32 -0.04 10.20 10.38 1rjeA1 TRP 328 HE3 0.17 -0.03 -0.36 -0.04 7.59 7.32 1rjeA1 TRP 328 HZ2 0.32 0.10 -0.13 -0.04 7.44 7.68 1rjeA1 TRP 328 HZ3 0.31 -0.02 0.01 -0.04 7.13 7.40 1rjeA1 TRP 328 HH2 0.31 -0.08 -0.14 -0.04 7.19 7.25 1rjeA1 HIS 329 H 0.29 0.20 0.12 -0.55 8.41 8.48 1rjeA1 HIS 329 HA -0.05 0.46 0.62 -0.75 4.63 4.90 1rjeA1 HIS 329 HB2 -0.30 0.02 -0.23 -0.04 3.26 2.72 1rjeA1 HIS 329 HB3 -0.09 -0.05 0.05 -0.04 3.20 3.07 1rjeA1 HIS 329 HD2 -0.04 0.19 -0.01 -0.04 6.97 7.07 1rjeA1 HIS 329 HE1 -0.06 -0.02 0.02 -0.04 7.75 7.64