============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. PHE 6 1.000 1.270 51.274 33.407 -99.200 -91.000 PHE 11 1.000 -2.715 56.411 32.843 -99.200 -91.000 PHE 15 1.000 -10.544 48.595 27.694 -99.200 -91.000 HIS 22 0.900 -7.392 56.333 14.606 -99.200 -91.000 TYR 40 0.840 -3.237 60.423 23.378 -99.200 -91.000 TYR 58 0.840 -3.887 46.157 8.560 -99.200 -91.000 PHE 76 1.000 13.123 62.023 19.810 -99.200 -91.000 TYR 78 0.840 4.348 64.920 13.306 -99.200 -91.000 TYR 79 0.840 5.555 60.525 15.755 -99.200 -91.000 TYR 82 0.840 0.463 65.433 19.810 -99.200 -91.000 PHE 97 1.000 1.451 55.058 28.559 -99.200 -91.000 PHE 98 1.000 8.300 60.277 21.744 -99.200 -91.000 PHE 120 1.000 7.202 62.362 27.307 -99.200 -91.000 TYR 141 0.840 11.958 36.693 19.590 -99.200 -91.000 PHE 143 1.000 16.690 35.473 25.829 -99.200 -91.000 PHE 154 1.000 16.471 51.356 33.086 -99.200 -91.000 PHE 156 1.000 20.839 57.615 28.696 -99.200 -91.000 PHE 157 1.000 14.381 57.695 29.674 -99.200 -91.000 TYR 168 0.840 10.562 36.799 25.235 -99.200 -91.000 PHE 169 1.000 5.966 32.154 20.643 -99.200 -91.000 HIS 173 0.900 13.648 31.213 24.899 -99.200 -91.000 PHE 174 1.000 7.160 33.802 28.846 -99.200 -91.000 PHE 184 1.000 18.775 46.643 33.530 -99.200 -91.000 TYR 188 0.840 5.225 50.413 29.992 -99.200 -91.000 PHE 200 1.000 -4.774 34.979 4.753 -99.200 -91.000 PHE 216 1.000 7.918 34.264 5.165 -99.200 -91.000 TYR 223 0.840 -4.770 34.380 12.255 -99.200 -91.000 PHE 235 1.000 8.089 38.635 30.456 -99.200 -91.000 TYR 236 0.840 0.288 39.498 38.289 -99.200 -91.000 PHE 258 1.000 -13.260 38.997 33.952 -99.200 -91.000 HIS 260 0.900 -4.313 40.569 27.180 -99.200 -91.000 HIS 275 0.900 -5.476 49.119 10.417 -99.200 -91.000 PHE 282 1.000 -9.591 53.116 22.345 -99.200 -91.000 TYR 298 0.840 -15.505 40.352 40.111 -99.200 -91.000 PHE 304 1.000 -11.596 42.147 36.906 -99.200 -91.000 HIS 305 0.900 -3.884 43.478 38.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jueA1 MET 1 HA 0.07 0.14 0.29 -0.75 4.52 4.26 1jueA1 MET 1 HB2 0.11 0.00 -0.06 -0.04 2.15 2.15 1jueA1 MET 1 HB3 0.12 -0.04 -0.18 -0.04 2.03 1.89 1jueA1 MET 1 HG2 0.07 0.08 0.11 -0.04 2.63 2.85 1jueA1 MET 1 HG3 0.07 0.00 0.06 -0.04 2.56 2.65 1jueA1 MET 1 HE3 0.12 -0.02 -0.04 -0.04 2.10 2.12 1jueA1 LEU 2 H 0.08 0.23 0.13 -0.55 8.37 8.27 1jueA1 LEU 2 HA 0.07 0.09 0.79 -0.75 4.35 4.55 1jueA1 LEU 2 HB2 0.10 0.15 0.20 -0.04 1.64 2.04 1jueA1 LEU 2 HB3 0.06 -0.11 0.24 -0.04 1.64 1.80 1jueA1 LEU 2 HG 0.13 0.04 0.02 -0.04 1.64 1.79 1jueA1 LEU 2 HD13 0.25 -0.01 0.05 -0.04 0.93 1.17 1jueA1 LEU 2 HD23 0.17 -0.00 -0.22 -0.04 0.89 0.79 1jueA1 ASN 3 H 0.05 0.05 -0.22 -0.55 8.53 7.86 1jueA1 ASN 3 HA 0.05 0.19 0.37 -0.75 4.76 4.62 1jueA1 ASN 3 HB2 0.03 -0.00 -0.03 -0.04 2.88 2.84 1jueA1 ASN 3 HB3 0.03 -0.00 0.10 -0.04 2.79 2.89 1jueA1 ASN 3 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1jueA1 ASN 3 HD22 0.01 0.00 -0.12 -0.04 7.74 7.60 1jueA1 THR 4 H 0.09 0.65 0.26 -0.55 8.28 8.74 1jueA1 THR 4 HA 0.02 0.12 0.94 -0.75 4.39 4.71 1jueA1 THR 4 HB 0.10 -0.05 -0.16 -0.04 4.32 4.17 1jueA1 THR 4 HG23 0.02 -0.00 -0.26 -0.04 1.22 0.94 1jueA1 THR 5 H 0.05 0.21 0.14 -0.55 8.28 8.14 1jueA1 THR 5 HA 0.12 0.38 0.99 -0.75 4.39 5.12 1jueA1 THR 5 HB 0.02 -0.02 0.11 -0.04 4.32 4.40 1jueA1 THR 5 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 1jueA1 PHE 6 H 0.34 0.73 0.21 -0.55 8.34 9.06 1jueA1 PHE 6 HA 0.08 0.11 0.73 -0.75 4.62 4.78 1jueA1 PHE 6 HB2 0.05 0.06 -0.35 -0.04 3.15 2.87 1jueA1 PHE 6 HB3 0.31 0.04 -0.14 -0.04 3.06 3.22 1jueA1 PHE 6 HD2 0.10 0.05 -0.16 -0.04 7.28 7.23 1jueA1 PHE 6 HE2 0.00 -0.03 -0.25 -0.04 7.38 7.06 1jueA1 PHE 6 HZ -0.77 -0.06 -0.30 -0.04 7.32 6.14 1jueA1 ALA 7 H -0.53 0.23 0.11 -0.55 8.40 7.66 1jueA1 ALA 7 HA -0.24 0.12 0.33 -0.75 4.34 3.80 1jueA1 ALA 7 HB3 -0.18 0.04 -0.03 -0.04 1.41 1.20 1jueA1 ASN 8 H -0.05 0.03 -0.32 -0.55 8.53 7.64 1jueA1 ASN 8 HA -0.03 -0.03 0.19 -0.75 4.76 4.14 1jueA1 ASN 8 HB2 -0.05 0.05 -0.50 -0.04 2.88 2.33 1jueA1 ASN 8 HB3 -0.05 0.03 0.20 -0.04 2.79 2.92 1jueA1 ASN 8 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.93 1jueA1 ASN 8 HD22 -0.05 -0.01 -0.09 -0.04 7.74 7.55 1jueA1 ALA 9 H 0.05 0.43 -0.42 -0.55 8.40 7.91 1jueA1 ALA 9 HA -0.13 0.15 0.94 -0.75 4.34 4.55 1jueA1 ALA 9 HB3 -0.18 0.03 0.02 -0.04 1.41 1.25 1jueA1 LYS 10 H -0.27 0.14 0.17 -0.55 8.42 7.90 1jueA1 LYS 10 HA -0.08 0.28 1.04 -0.75 4.32 4.81 1jueA1 LYS 10 HB2 -0.13 -0.05 0.11 -0.04 1.87 1.76 1jueA1 LYS 10 HB3 -0.06 0.03 -0.04 -0.04 1.79 1.68 1jueA1 LYS 10 HG2 -0.08 -0.03 -0.13 -0.04 1.46 1.19 1jueA1 LYS 10 HG3 -0.05 -0.02 -0.04 -0.04 1.46 1.31 1jueA1 LYS 10 HD2 -0.01 0.01 -0.11 -0.04 1.69 1.53 1jueA1 LYS 10 HD3 -0.01 0.09 -0.15 -0.04 1.68 1.56 1jueA1 LYS 10 HE2 -0.01 -0.01 -0.12 -0.04 2.99 2.81 1jueA1 LYS 10 HE3 -0.03 0.01 -0.16 -0.04 2.99 2.77 1jueA1 PHE 11 H 0.11 0.76 0.37 -0.55 8.34 9.02 1jueA1 PHE 11 HA 0.03 0.25 0.85 -0.75 4.62 5.00 1jueA1 PHE 11 HB2 0.01 -0.04 -0.03 -0.04 3.15 3.05 1jueA1 PHE 11 HB3 0.01 0.07 0.04 -0.04 3.06 3.14 1jueA1 PHE 11 HD2 0.09 0.18 -0.13 -0.04 7.28 7.38 1jueA1 PHE 11 HE2 0.27 0.13 -0.12 -0.04 7.38 7.61 1jueA1 PHE 11 HZ 0.22 -0.02 -0.14 -0.04 7.32 7.34 1jueA1 ALA 12 H 0.15 0.31 0.20 -0.55 8.40 8.52 1jueA1 ALA 12 HA 0.07 0.02 0.45 -0.75 4.34 4.12 1jueA1 ALA 12 HB3 0.07 0.01 0.10 -0.04 1.41 1.56 1jueA1 ASN 13 H 0.12 0.25 -0.02 -0.55 8.53 8.34 1jueA1 ASN 13 HA 0.05 0.45 0.43 -0.75 4.76 4.94 1jueA1 ASN 13 HB2 0.17 -0.06 0.14 -0.04 2.88 3.09 1jueA1 ASN 13 HB3 0.13 0.10 -0.14 -0.04 2.79 2.84 1jueA1 ASN 13 HD21 0.09 0.53 -0.04 -0.04 7.03 7.57 1jueA1 ASN 13 HD22 0.11 -0.02 -0.18 -0.04 7.74 7.60 1jueA1 PRO 14 HA -0.26 0.18 0.61 -0.51 4.44 4.46 1jueA1 PRO 14 HB2 -0.37 -0.13 0.08 -0.04 2.28 1.81 1jueA1 PRO 14 HB3 -0.23 0.26 0.15 -0.04 2.02 2.16 1jueA1 PRO 14 HG2 -0.96 -0.10 -0.04 -0.04 2.03 0.89 1jueA1 PRO 14 HG3 -0.32 0.07 0.01 -0.04 2.03 1.75 1jueA1 PRO 14 HD2 -0.14 -0.01 0.22 -0.04 3.68 3.71 1jueA1 PRO 14 HD3 -0.10 0.39 0.19 -0.04 3.65 4.10 1jueA1 PHE 15 H -0.07 0.07 -0.21 -0.55 8.34 7.58 1jueA1 PHE 15 HA -0.04 0.23 0.57 -0.75 4.62 4.62 1jueA1 PHE 15 HB2 0.09 -0.01 0.06 -0.04 3.15 3.25 1jueA1 PHE 15 HB3 0.32 -0.01 -0.06 -0.04 3.06 3.27 1jueA1 PHE 15 HD2 0.07 0.04 -0.09 -0.04 7.28 7.26 1jueA1 PHE 15 HE2 0.06 -0.01 -0.13 -0.04 7.38 7.25 1jueA1 PHE 15 HZ 0.08 -0.02 -0.13 -0.04 7.32 7.21 1jueA1 MET 16 H 0.15 0.46 0.42 -0.55 8.47 8.95 1jueA1 MET 16 HA -0.16 0.37 0.84 -0.75 4.52 4.82 1jueA1 MET 16 HB2 -0.20 -0.06 -0.14 -0.04 2.15 1.70 1jueA1 MET 16 HB3 -0.22 -0.10 -0.05 -0.04 2.03 1.62 1jueA1 MET 16 HG2 -0.37 0.03 -0.33 -0.04 2.63 1.91 1jueA1 MET 16 HG3 -0.36 0.10 -0.49 -0.04 2.56 1.77 1jueA1 MET 16 HE3 -1.11 -0.02 -0.36 -0.04 2.10 0.57 1jueA1 ASN 17 H 0.04 0.17 0.23 -0.55 8.53 8.42 1jueA1 ASN 17 HA 0.25 0.10 0.74 -0.75 4.76 5.10 1jueA1 ASN 17 HB2 0.14 0.15 0.13 -0.04 2.88 3.26 1jueA1 ASN 17 HB3 0.21 -0.00 0.12 -0.04 2.79 3.07 1jueA1 ASN 17 HD21 0.08 0.32 -0.15 -0.04 7.03 7.25 1jueA1 ASN 17 HD22 0.09 0.23 -0.22 -0.04 7.74 7.80 1jueA1 ALA 18 H 0.07 0.42 0.10 -0.55 8.40 8.45 1jueA1 ALA 18 HA -0.00 0.13 0.50 -0.75 4.34 4.22 1jueA1 ALA 18 HB3 0.03 -0.04 -0.28 -0.04 1.41 1.08 1jueA1 SER 19 H 0.01 0.12 -0.06 -0.55 8.46 7.99 1jueA1 SER 19 HA 0.00 0.17 0.12 -0.75 4.49 4.03 1jueA1 SER 19 HB2 0.01 0.07 -0.05 -0.04 3.95 3.94 1jueA1 SER 19 HB3 0.01 -0.06 -0.05 -0.04 3.93 3.79 1jueA1 GLY 20 H -0.01 0.17 -0.03 -0.55 8.43 8.01 1jueA1 GLY 20 HA2 -0.00 0.00 0.30 -0.51 4.01 3.80 1jueA1 GLY 20 HA3 0.02 0.14 0.62 -0.51 4.01 4.29 1jueA1 VAL 21 H 0.05 0.59 -0.35 -0.55 8.24 7.98 1jueA1 VAL 21 HA 0.04 0.13 0.98 -0.75 4.13 4.54 1jueA1 VAL 21 HB 0.08 0.10 0.13 -0.04 2.12 2.39 1jueA1 VAL 21 HG13 0.08 0.03 -0.16 -0.04 0.97 0.88 1jueA1 VAL 21 HG23 0.11 -0.04 -0.24 -0.04 0.95 0.74 1jueA1 HIS 22 H -0.05 0.17 0.09 -0.55 8.41 8.08 1jueA1 HIS 22 HA -0.07 -0.02 0.31 -0.75 4.63 4.10 1jueA1 HIS 22 HB2 -0.05 -0.04 -0.27 -0.04 3.26 2.86 1jueA1 HIS 22 HB3 0.02 0.15 0.13 -0.04 3.20 3.46 1jueA1 HIS 22 HD2 -0.03 0.13 0.12 -0.04 6.97 7.14 1jueA1 HIS 22 HE1 -0.05 0.04 0.04 -0.04 7.75 7.73 1jueA1 CYS 23 H -0.01 0.01 -0.27 -0.55 8.50 7.69 1jueA1 CYS 23 HA 0.06 0.16 0.50 -0.75 4.58 4.55 1jueA1 CYS 23 HB2 0.05 -0.04 0.15 -0.04 2.97 3.09 1jueA1 CYS 23 HB3 0.10 0.23 -0.27 -0.04 2.97 2.99 1jueA1 MET 24 H -0.03 0.04 0.04 -0.55 8.47 7.97 1jueA1 MET 24 HA 0.09 0.14 0.56 -0.75 4.52 4.56 1jueA1 MET 24 HB2 -0.02 0.03 0.07 -0.04 2.15 2.19 1jueA1 MET 24 HB3 -0.04 -0.06 0.11 -0.04 2.03 2.00 1jueA1 MET 24 HG2 -0.03 0.05 -0.06 -0.04 2.63 2.55 1jueA1 MET 24 HG3 -0.02 -0.03 -0.25 -0.04 2.56 2.22 1jueA1 MET 24 HE3 -0.00 -0.02 -0.03 -0.04 2.10 2.01 1jueA1 THR 25 H -0.00 -0.02 0.02 -0.55 8.28 7.73 1jueA1 THR 25 HA 0.12 0.33 0.92 -0.75 4.39 5.01 1jueA1 THR 25 HB 0.03 0.00 0.14 -0.04 4.32 4.45 1jueA1 THR 25 HG23 -0.06 0.04 -0.08 -0.04 1.22 1.08 1jueA1 ILE 26 H 0.13 0.24 0.14 -0.55 8.25 8.21 1jueA1 ILE 26 HA -0.47 0.14 0.38 -0.75 4.18 3.48 1jueA1 ILE 26 HB -0.02 -0.03 0.12 -0.04 1.89 1.93 1jueA1 ILE 26 HG12 -0.53 0.06 0.03 -0.04 1.49 1.01 1jueA1 ILE 26 HG13 -0.41 -0.06 0.06 -0.04 1.21 0.76 1jueA1 ILE 26 HG23 0.01 0.04 -0.11 -0.04 0.93 0.82 1jueA1 ILE 26 HD13 -0.18 0.03 0.02 -0.04 0.88 0.71 1jueA1 GLU 27 H -0.01 0.05 -0.17 -0.55 8.60 7.93 1jueA1 GLU 27 HA -0.01 0.16 0.34 -0.75 4.29 4.03 1jueA1 GLU 27 HB2 -0.01 0.03 0.07 -0.04 2.09 2.14 1jueA1 GLU 27 HB3 -0.03 -0.08 0.00 -0.04 1.99 1.85 1jueA1 GLU 27 HG2 -0.01 0.01 -0.16 -0.04 2.34 2.14 1jueA1 GLU 27 HG3 -0.00 0.05 0.02 -0.04 2.34 2.37 1jueA1 ASP 28 H -0.04 -0.04 -0.36 -0.55 8.40 7.41 1jueA1 ASP 28 HA -0.04 0.09 0.36 -0.75 4.63 4.28 1jueA1 ASP 28 HB2 -0.03 0.07 -0.04 -0.04 2.71 2.66 1jueA1 ASP 28 HB3 -0.05 0.25 -0.55 -0.04 2.70 2.31 1jueA1 LEU 29 H -0.05 0.46 -0.19 -0.55 8.37 8.04 1jueA1 LEU 29 HA -0.03 0.08 0.40 -0.75 4.35 4.04 1jueA1 LEU 29 HB2 -0.29 0.07 0.09 -0.04 1.64 1.47 1jueA1 LEU 29 HB3 0.18 0.03 -0.05 -0.04 1.64 1.75 1jueA1 LEU 29 HG -0.01 0.02 -0.12 -0.04 1.64 1.49 1jueA1 LEU 29 HD13 -0.23 -0.02 -0.15 -0.04 0.93 0.49 1jueA1 LEU 29 HD23 0.24 0.01 -0.09 -0.04 0.89 1.01 1jueA1 GLU 30 H -0.03 0.52 -0.19 -0.55 8.60 8.36 1jueA1 GLU 30 HA 0.01 0.08 0.44 -0.75 4.29 4.07 1jueA1 GLU 30 HB2 0.02 0.00 0.08 -0.04 2.09 2.14 1jueA1 GLU 30 HB3 0.03 0.00 0.03 -0.04 1.99 2.01 1jueA1 GLU 30 HG2 0.16 0.00 -0.01 -0.04 2.34 2.45 1jueA1 GLU 30 HG3 0.06 0.27 0.06 -0.04 2.34 2.69 1jueA1 GLU 31 H -0.00 0.35 -0.36 -0.55 8.60 8.04 1jueA1 GLU 31 HA -0.01 0.05 0.48 -0.75 4.29 4.07 1jueA1 GLU 31 HB2 0.15 0.16 0.25 -0.04 2.09 2.61 1jueA1 GLU 31 HB3 0.09 -0.08 0.03 -0.04 1.99 1.99 1jueA1 GLU 31 HG2 0.05 -0.02 0.05 -0.04 2.34 2.37 1jueA1 GLU 31 HG3 0.04 0.03 0.03 -0.04 2.34 2.40 1jueA1 LEU 32 H -0.11 0.36 -0.17 -0.55 8.37 7.91 1jueA1 LEU 32 HA -0.14 -0.05 0.49 -0.75 4.35 3.89 1jueA1 LEU 32 HB2 -0.46 0.13 0.14 -0.04 1.64 1.41 1jueA1 LEU 32 HB3 -0.27 -0.04 -0.01 -0.04 1.64 1.28 1jueA1 LEU 32 HG 0.08 0.19 0.11 -0.04 1.64 1.98 1jueA1 LEU 32 HD13 0.11 -0.02 0.01 -0.04 0.93 0.99 1jueA1 LEU 32 HD23 -0.01 -0.05 0.02 -0.04 0.89 0.81 1jueA1 LYS 33 H -0.39 0.37 -0.19 -0.55 8.42 7.66 1jueA1 LYS 33 HA -0.20 0.08 0.34 -0.75 4.32 3.78 1jueA1 LYS 33 HB2 -0.20 -0.05 0.06 -0.04 1.87 1.64 1jueA1 LYS 33 HB3 -0.07 0.05 0.13 -0.04 1.79 1.86 1jueA1 LYS 33 HG2 0.04 0.05 -0.18 -0.04 1.46 1.33 1jueA1 LYS 33 HG3 0.14 0.02 -0.01 -0.04 1.46 1.57 1jueA1 LYS 33 HD2 0.19 -0.08 -0.07 -0.04 1.69 1.68 1jueA1 LYS 33 HD3 0.08 -0.06 -0.04 -0.04 1.68 1.62 1jueA1 LYS 33 HE2 0.06 0.09 -0.02 -0.04 2.99 3.08 1jueA1 LYS 33 HE3 0.11 0.03 -0.22 -0.04 2.99 2.87 1jueA1 ALA 34 H -0.08 0.30 -0.32 -0.55 8.40 7.75 1jueA1 ALA 34 HA -0.01 0.08 0.48 -0.75 4.34 4.13 1jueA1 ALA 34 HB3 -0.01 -0.03 0.10 -0.04 1.41 1.43 1jueA1 SER 35 H -0.08 0.19 -0.46 -0.55 8.46 7.56 1jueA1 SER 35 HA 0.00 0.00 0.44 -0.75 4.49 4.18 1jueA1 SER 35 HB2 0.13 -0.13 0.20 -0.04 3.95 4.11 1jueA1 SER 35 HB3 -0.00 0.07 0.17 -0.04 3.93 4.12 1jueA1 GLN 36 H 0.07 -0.01 0.10 -0.55 8.47 8.08 1jueA1 GLN 36 HA 0.01 0.29 0.55 -0.75 4.36 4.45 1jueA1 GLN 36 HB2 0.10 -0.19 -0.12 -0.04 2.15 1.89 1jueA1 GLN 36 HB3 0.06 0.03 0.03 -0.04 2.02 2.10 1jueA1 GLN 36 HG2 0.04 -0.04 -0.01 -0.04 2.40 2.34 1jueA1 GLN 36 HG3 0.04 -0.05 -0.01 -0.04 2.39 2.33 1jueA1 GLN 36 HE21 0.02 0.04 -0.07 -0.04 6.97 6.92 1jueA1 GLN 36 HE22 0.02 -0.01 -0.16 -0.04 7.69 7.49 1jueA1 ALA 37 H -0.33 0.01 -0.43 -0.55 8.40 7.10 1jueA1 ALA 37 HA -0.47 -0.12 0.31 -0.75 4.34 3.31 1jueA1 ALA 37 HB3 -1.13 0.05 -0.01 -0.04 1.41 0.28 1jueA1 GLY 38 H -0.03 0.16 0.23 -0.55 8.43 8.24 1jueA1 GLY 38 HA2 0.08 -0.01 0.48 -0.51 4.01 4.05 1jueA1 GLY 38 HA3 0.04 0.15 0.37 -0.51 4.01 4.06 1jueA1 ALA 39 H -0.10 0.37 0.02 -0.55 8.40 8.14 1jueA1 ALA 39 HA 0.19 0.20 0.41 -0.75 4.34 4.38 1jueA1 ALA 39 HB3 -0.11 0.02 -0.13 -0.04 1.41 1.15 1jueA1 TYR 40 H -0.09 0.34 0.15 -0.55 8.29 8.14 1jueA1 TYR 40 HA -0.11 -0.01 0.71 -0.75 4.56 4.40 1jueA1 TYR 40 HB2 0.02 -0.04 0.05 -0.04 3.06 3.05 1jueA1 TYR 40 HB3 -0.06 0.10 -0.15 -0.04 2.98 2.82 1jueA1 TYR 40 HD2 0.07 0.01 -0.29 -0.04 7.15 6.89 1jueA1 TYR 40 HE2 0.20 0.02 -0.12 -0.04 6.85 6.90 1jueA1 ILE 41 H 0.12 0.20 0.09 -0.55 8.25 8.11 1jueA1 ILE 41 HA 0.13 0.31 0.95 -0.75 4.18 4.81 1jueA1 ILE 41 HB -0.07 0.05 -0.27 -0.04 1.89 1.56 1jueA1 ILE 41 HG12 0.03 0.19 -0.24 -0.04 1.49 1.43 1jueA1 ILE 41 HG13 0.19 -0.00 -0.35 -0.04 1.21 1.01 1jueA1 ILE 41 HG23 -0.01 -0.03 -0.26 -0.04 0.93 0.59 1jueA1 ILE 41 HD13 0.14 -0.03 -0.24 -0.04 0.88 0.71 1jueA1 THR 42 H 0.01 0.41 0.19 -0.55 8.28 8.35 1jueA1 THR 42 HA -0.01 0.13 0.53 -0.75 4.39 4.28 1jueA1 THR 42 HB -0.53 0.02 0.12 -0.04 4.32 3.89 1jueA1 THR 42 HG23 0.06 0.06 0.04 -0.04 1.22 1.34 1jueA1 LYS 43 H -0.27 0.41 0.17 -0.55 8.42 8.17 1jueA1 LYS 43 HA -0.12 -0.25 0.40 -0.75 4.32 3.60 1jueA1 LYS 43 HB2 -0.07 -0.13 -0.16 -0.04 1.87 1.46 1jueA1 LYS 43 HB3 -0.27 0.05 0.11 -0.04 1.79 1.64 1jueA1 LYS 43 HG2 -0.02 0.08 0.04 -0.04 1.46 1.52 1jueA1 LYS 43 HG3 -0.13 0.27 -0.35 -0.04 1.46 1.20 1jueA1 LYS 43 HD2 -0.05 -0.22 0.06 -0.04 1.69 1.44 1jueA1 LYS 43 HD3 -0.02 -0.05 0.02 -0.04 1.68 1.59 1jueA1 LYS 43 HE2 -0.00 0.46 -0.01 -0.04 2.99 3.40 1jueA1 LYS 43 HE3 -0.02 0.08 -0.09 -0.04 2.99 2.91 1jueA1 SER 44 H -0.10 -0.01 0.02 -0.55 8.46 7.83 1jueA1 SER 44 HA -0.14 0.12 0.07 -0.75 4.49 3.78 1jueA1 SER 44 HB2 -0.04 -0.04 -0.02 -0.04 3.95 3.80 1jueA1 SER 44 HB3 -0.03 0.02 -0.26 -0.04 3.93 3.62 1jueA1 SER 45 H -0.10 0.39 0.26 -0.55 8.46 8.47 1jueA1 SER 45 HA 0.02 0.24 0.98 -0.75 4.49 4.98 1jueA1 SER 45 HB2 0.29 -0.10 -0.16 -0.04 3.95 3.95 1jueA1 SER 45 HB3 -0.12 0.08 -0.14 -0.04 3.93 3.72 1jueA1 THR 46 H 0.13 0.17 0.09 -0.55 8.28 8.13 1jueA1 THR 46 HA 0.07 0.10 0.70 -0.75 4.39 4.50 1jueA1 THR 46 HB 0.04 -0.14 0.14 -0.04 4.32 4.32 1jueA1 THR 46 HG23 0.03 0.05 -0.14 -0.04 1.22 1.12 1jueA1 LEU 47 H 0.03 0.10 0.16 -0.55 8.37 8.11 1jueA1 LEU 47 HA 0.10 0.03 0.44 -0.75 4.35 4.16 1jueA1 LEU 47 HB2 0.01 -0.05 0.19 -0.04 1.64 1.75 1jueA1 LEU 47 HB3 0.02 0.08 0.00 -0.04 1.64 1.70 1jueA1 LEU 47 HG -0.08 -0.03 0.10 -0.04 1.64 1.59 1jueA1 LEU 47 HD13 -0.05 0.01 0.04 -0.04 0.93 0.89 1jueA1 LEU 47 HD23 -0.14 0.01 0.01 -0.04 0.89 0.74 1jueA1 GLU 48 H 0.05 0.09 -0.09 -0.55 8.60 8.11 1jueA1 GLU 48 HA 0.07 0.19 1.02 -0.75 4.29 4.81 1jueA1 GLU 48 HB2 0.03 0.00 0.05 -0.04 2.09 2.13 1jueA1 GLU 48 HB3 0.03 0.09 0.09 -0.04 1.99 2.16 1jueA1 GLU 48 HG2 0.03 -0.14 -0.18 -0.04 2.34 2.01 1jueA1 GLU 48 HG3 0.02 0.05 -0.01 -0.04 2.34 2.36 1jueA1 LYS 49 H 0.03 0.11 0.11 -0.55 8.42 8.12 1jueA1 LYS 49 HA 0.03 0.01 0.29 -0.75 4.32 3.89 1jueA1 LYS 49 HB2 -0.02 0.04 0.04 -0.04 1.87 1.89 1jueA1 LYS 49 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.78 1jueA1 LYS 49 HG2 -0.03 0.08 -0.08 -0.04 1.46 1.39 1jueA1 LYS 49 HG3 -0.08 -0.07 0.14 -0.04 1.46 1.41 1jueA1 LYS 49 HD2 -0.03 -0.02 -0.08 -0.04 1.69 1.52 1jueA1 LYS 49 HD3 -0.07 -0.01 -0.03 -0.04 1.68 1.53 1jueA1 LYS 49 HE2 -0.07 0.03 0.05 -0.04 2.99 2.95 1jueA1 LYS 49 HE3 -0.03 -0.04 0.03 -0.04 2.99 2.91 1jueA1 ARG 50 H 0.01 0.58 0.42 -0.55 8.46 8.92 1jueA1 ARG 50 HA 0.01 0.15 0.99 -0.75 4.34 4.73 1jueA1 ARG 50 HB2 0.02 0.04 0.28 -0.04 1.90 2.21 1jueA1 ARG 50 HB3 0.01 -0.02 0.03 -0.04 1.80 1.78 1jueA1 ARG 50 HG2 0.02 -0.02 0.03 -0.04 1.67 1.66 1jueA1 ARG 50 HG3 0.03 0.08 -0.22 -0.04 1.67 1.52 1jueA1 ARG 50 HD2 0.02 -0.13 0.01 -0.04 3.22 3.08 1jueA1 ARG 50 HD3 0.03 0.06 0.06 -0.04 3.22 3.32 1jueA1 GLU 51 H 0.00 0.17 0.18 -0.55 8.60 8.40 1jueA1 GLU 51 HA -0.01 0.07 0.59 -0.75 4.29 4.18 1jueA1 GLU 51 HB2 -0.01 -0.05 0.08 -0.04 2.09 2.08 1jueA1 GLU 51 HB3 0.00 0.05 0.12 -0.04 1.99 2.12 1jueA1 GLU 51 HG2 0.00 0.14 -0.19 -0.04 2.34 2.26 1jueA1 GLU 51 HG3 -0.00 -0.05 0.07 -0.04 2.34 2.31 1jueA1 GLY 52 H 0.01 -0.05 -0.06 -0.55 8.43 7.78 1jueA1 GLY 52 HA2 0.01 0.20 0.16 -0.51 4.01 3.88 1jueA1 GLY 52 HA3 0.01 0.16 0.62 -0.51 4.01 4.29 1jueA1 ASN 53 H 0.02 0.69 0.34 -0.55 8.53 9.03 1jueA1 ASN 53 HA 0.02 0.05 0.61 -0.75 4.76 4.69 1jueA1 ASN 53 HB2 0.03 0.18 0.09 -0.04 2.88 3.14 1jueA1 ASN 53 HB3 0.02 -0.01 0.16 -0.04 2.79 2.92 1jueA1 ASN 53 HD21 0.02 0.19 0.07 -0.04 7.03 7.28 1jueA1 ASN 53 HD22 0.03 0.40 -0.09 -0.04 7.74 8.04 1jueA1 PRO 54 HA 0.02 0.03 0.44 -0.51 4.44 4.41 1jueA1 PRO 54 HB2 0.02 0.01 -0.06 -0.04 2.28 2.21 1jueA1 PRO 54 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1jueA1 PRO 54 HG2 0.01 0.01 0.05 -0.04 2.03 2.07 1jueA1 PRO 54 HG3 0.01 0.05 0.07 -0.04 2.03 2.12 1jueA1 PRO 54 HD2 0.02 0.05 0.19 -0.04 3.68 3.90 1jueA1 PRO 54 HD3 0.01 0.12 0.24 -0.04 3.65 3.99 1jueA1 LEU 55 H 0.02 0.09 0.16 -0.55 8.37 8.09 1jueA1 LEU 55 HA 0.03 0.03 0.52 -0.75 4.35 4.18 1jueA1 LEU 55 HB2 0.02 0.01 0.13 -0.04 1.64 1.76 1jueA1 LEU 55 HB3 0.03 0.02 0.06 -0.04 1.64 1.71 1jueA1 LEU 55 HG 0.04 -0.14 0.08 -0.04 1.64 1.57 1jueA1 LEU 55 HD13 0.02 0.04 -0.06 -0.04 0.93 0.89 1jueA1 LEU 55 HD23 0.02 0.00 0.04 -0.04 0.89 0.91 1jueA1 PRO 56 HA 0.04 -0.02 0.46 -0.51 4.44 4.42 1jueA1 PRO 56 HB2 0.03 0.09 0.06 -0.04 2.28 2.42 1jueA1 PRO 56 HB3 0.03 0.03 0.14 -0.04 2.02 2.18 1jueA1 PRO 56 HG2 0.02 -0.08 0.07 -0.04 2.03 2.00 1jueA1 PRO 56 HG3 0.02 0.09 0.04 -0.04 2.03 2.15 1jueA1 PRO 56 HD2 0.02 0.13 0.39 -0.04 3.68 4.18 1jueA1 PRO 56 HD3 0.02 0.08 0.12 -0.04 3.65 3.84 1jueA1 ARG 57 H 0.07 0.07 0.22 -0.55 8.46 8.26 1jueA1 ARG 57 HA 0.04 0.21 0.91 -0.75 4.34 4.75 1jueA1 ARG 57 HB2 0.05 -0.07 -0.12 -0.04 1.90 1.72 1jueA1 ARG 57 HB3 0.04 0.41 -0.14 -0.04 1.80 2.07 1jueA1 ARG 57 HG2 0.07 -0.11 0.03 -0.04 1.67 1.61 1jueA1 ARG 57 HG3 0.09 -0.12 -0.15 -0.04 1.67 1.44 1jueA1 ARG 57 HD2 0.04 0.04 0.09 -0.04 3.22 3.34 1jueA1 ARG 57 HD3 0.03 0.26 -0.21 -0.04 3.22 3.26 1jueA1 TYR 58 H 0.11 0.16 0.17 -0.55 8.29 8.17 1jueA1 TYR 58 HA -0.04 0.25 0.87 -0.75 4.56 4.89 1jueA1 TYR 58 HB2 -0.02 -0.00 -0.03 -0.04 3.06 2.97 1jueA1 TYR 58 HB3 0.00 -0.02 0.08 -0.04 2.98 3.00 1jueA1 TYR 58 HD2 -0.10 -0.02 -0.20 -0.04 7.15 6.79 1jueA1 TYR 58 HE2 -0.25 -0.05 -0.15 -0.04 6.85 6.35 1jueA1 VAL 59 H -0.77 0.55 0.26 -0.55 8.24 7.72 1jueA1 VAL 59 HA -0.16 0.15 0.87 -0.75 4.13 4.23 1jueA1 VAL 59 HB -0.25 -0.07 -0.05 -0.04 2.12 1.72 1jueA1 VAL 59 HG13 -0.17 0.03 -0.16 -0.04 0.97 0.63 1jueA1 VAL 59 HG23 -0.06 -0.00 -0.28 -0.04 0.95 0.57 1jueA1 ASP 60 H -0.10 0.17 0.14 -0.55 8.40 8.07 1jueA1 ASP 60 HA -0.19 0.06 0.71 -0.75 4.63 4.46 1jueA1 ASP 60 HB2 -0.01 -0.00 0.14 -0.04 2.71 2.79 1jueA1 ASP 60 HB3 -0.02 0.08 -0.00 -0.04 2.70 2.71 1jueA1 LEU 61 H -0.15 0.71 0.34 -0.55 8.37 8.73 1jueA1 LEU 61 HA -0.27 0.22 0.84 -0.75 4.35 4.38 1jueA1 LEU 61 HB2 -0.06 -0.14 -0.35 -0.04 1.64 1.04 1jueA1 LEU 61 HB3 -0.24 -0.05 -0.03 -0.04 1.64 1.27 1jueA1 LEU 61 HG -0.34 0.07 -0.34 -0.04 1.64 0.99 1jueA1 LEU 61 HD13 -0.18 0.00 -0.27 -0.04 0.93 0.45 1jueA1 LEU 61 HD23 -1.22 0.06 -0.23 -0.04 0.89 -0.53 1jueA1 GLU 62 H -0.10 0.19 0.12 -0.55 8.60 8.27 1jueA1 GLU 62 HA -0.06 0.12 0.40 -0.75 4.29 4.00 1jueA1 GLU 62 HB2 -0.02 0.05 0.13 -0.04 2.09 2.21 1jueA1 GLU 62 HB3 -0.03 -0.04 0.13 -0.04 1.99 2.01 1jueA1 GLU 62 HG2 -0.07 -0.00 -0.28 -0.04 2.34 1.94 1jueA1 GLU 62 HG3 -0.04 0.02 0.05 -0.04 2.34 2.33 1jueA1 LEU 63 H -0.21 0.06 -0.23 -0.55 8.37 7.45 1jueA1 LEU 63 HA -0.24 0.25 0.86 -0.75 4.35 4.47 1jueA1 LEU 63 HB2 -1.46 0.02 0.03 -0.04 1.64 0.18 1jueA1 LEU 63 HB3 -0.80 -0.06 0.15 -0.04 1.64 0.89 1jueA1 LEU 63 HG -0.19 -0.05 -0.08 -0.04 1.64 1.28 1jueA1 LEU 63 HD13 -0.16 0.02 -0.01 -0.04 0.93 0.73 1jueA1 LEU 63 HD23 -0.15 0.05 -0.10 -0.04 0.89 0.65 1jueA1 GLY 64 H -0.12 0.54 -0.40 -0.55 8.43 7.90 1jueA1 GLY 64 HA2 -0.01 -0.12 0.33 -0.51 4.01 3.70 1jueA1 GLY 64 HA3 0.09 0.31 0.97 -0.51 4.01 4.87 1jueA1 SER 65 H 0.09 0.50 0.31 -0.55 8.46 8.81 1jueA1 SER 65 HA -0.22 0.20 0.72 -0.75 4.49 4.44 1jueA1 SER 65 HB2 -0.50 0.12 0.07 -0.04 3.95 3.61 1jueA1 SER 65 HB3 -0.06 0.03 -0.21 -0.04 3.93 3.65 1jueA1 ILE 66 H -0.41 0.54 0.30 -0.55 8.25 8.13 1jueA1 ILE 66 HA -0.10 0.40 0.79 -0.75 4.18 4.52 1jueA1 ILE 66 HB -0.12 -0.02 -0.18 -0.04 1.89 1.52 1jueA1 ILE 66 HG12 -0.06 0.00 -0.34 -0.04 1.49 1.06 1jueA1 ILE 66 HG13 -0.06 0.05 -0.26 -0.04 1.21 0.90 1jueA1 ILE 66 HG23 -0.18 -0.00 -0.13 -0.04 0.93 0.58 1jueA1 ILE 66 HD13 -0.03 0.02 -0.17 -0.04 0.88 0.66 1jueA1 ASN 67 H -0.04 0.43 0.19 -0.55 8.53 8.56 1jueA1 ASN 67 HA -0.03 0.28 0.61 -0.75 4.76 4.86 1jueA1 ASN 67 HB2 0.16 0.11 0.25 -0.04 2.88 3.36 1jueA1 ASN 67 HB3 0.06 -0.06 -0.29 -0.04 2.79 2.47 1jueA1 ASN 67 HD21 0.06 -0.06 -0.09 -0.04 7.03 6.90 1jueA1 ASN 67 HD22 0.06 0.01 -0.17 -0.04 7.74 7.61 1jueA1 SER 68 H 0.05 0.71 0.16 -0.55 8.46 8.83 1jueA1 SER 68 HA 0.04 -0.02 0.67 -0.75 4.49 4.43 1jueA1 SER 68 HB2 0.05 0.17 -0.03 -0.04 3.95 4.09 1jueA1 SER 68 HB3 0.04 0.04 0.14 -0.04 3.93 4.11 1jueA1 MET 69 H 0.06 0.07 0.05 -0.55 8.47 8.10 1jueA1 MET 69 HA 0.05 0.14 0.44 -0.75 4.52 4.40 1jueA1 MET 69 HB2 0.04 -0.15 0.12 -0.04 2.15 2.12 1jueA1 MET 69 HB3 0.04 0.10 0.07 -0.04 2.03 2.19 1jueA1 MET 69 HG2 0.09 -0.07 0.07 -0.04 2.63 2.68 1jueA1 MET 69 HG3 0.07 0.05 0.04 -0.04 2.56 2.67 1jueA1 MET 69 HE3 0.04 0.02 0.02 -0.04 2.10 2.15 1jueA1 GLY 70 H 0.03 -0.03 -0.12 -0.55 8.43 7.76 1jueA1 GLY 70 HA2 0.02 0.21 0.20 -0.51 4.01 3.92 1jueA1 GLY 70 HA3 0.02 0.10 0.60 -0.51 4.01 4.22 1jueA1 LEU 71 H 0.02 -0.09 -0.09 -0.55 8.37 7.66 1jueA1 LEU 71 HA 0.01 -0.00 0.22 -0.75 4.35 3.82 1jueA1 LEU 71 HB2 0.01 0.15 -0.25 -0.04 1.64 1.51 1jueA1 LEU 71 HB3 0.01 0.01 0.07 -0.04 1.64 1.70 1jueA1 LEU 71 HG 0.01 -0.13 -0.17 -0.04 1.64 1.31 1jueA1 LEU 71 HD13 0.01 0.02 -0.11 -0.04 0.93 0.81 1jueA1 LEU 71 HD23 -0.00 -0.00 -0.08 -0.04 0.89 0.77 1jueA1 PRO 72 HA 0.01 0.13 0.26 -0.51 4.44 4.33 1jueA1 PRO 72 HB2 0.00 -0.01 -0.07 -0.04 2.28 2.16 1jueA1 PRO 72 HB3 0.01 0.26 -0.25 -0.04 2.02 2.01 1jueA1 PRO 72 HG2 0.01 -0.06 0.07 -0.04 2.03 2.01 1jueA1 PRO 72 HG3 0.02 0.06 0.02 -0.04 2.03 2.09 1jueA1 PRO 72 HD2 0.02 -0.14 -0.04 -0.04 3.68 3.47 1jueA1 PRO 72 HD3 0.02 0.31 -0.56 -0.04 3.65 3.38 1jueA1 ASN 73 H 0.02 0.43 0.40 -0.55 8.53 8.84 1jueA1 ASN 73 HA 0.09 0.07 0.49 -0.75 4.76 4.66 1jueA1 ASN 73 HB2 0.19 -0.04 0.05 -0.04 2.88 3.04 1jueA1 ASN 73 HB3 0.04 0.25 -0.36 -0.04 2.79 2.68 1jueA1 ASN 73 HD21 0.06 -0.05 0.02 -0.04 7.03 7.02 1jueA1 ASN 73 HD22 0.04 0.44 -0.13 -0.04 7.74 8.05 1jueA1 LEU 74 H 0.15 0.24 0.15 -0.55 8.37 8.37 1jueA1 LEU 74 HA -0.16 0.16 0.71 -0.75 4.35 4.31 1jueA1 LEU 74 HB2 -1.03 0.05 0.15 -0.04 1.64 0.76 1jueA1 LEU 74 HB3 -0.93 -0.01 0.22 -0.04 1.64 0.88 1jueA1 LEU 74 HG -0.26 -0.02 -0.02 -0.04 1.64 1.31 1jueA1 LEU 74 HD13 -0.78 0.01 0.04 -0.04 0.93 0.17 1jueA1 LEU 74 HD23 -0.25 0.02 -0.03 -0.04 0.89 0.59 1jueA1 GLY 75 H 0.19 0.03 -0.46 -0.55 8.43 7.64 1jueA1 GLY 75 HA2 0.16 0.19 0.00 -0.51 4.01 3.85 1jueA1 GLY 75 HA3 0.09 0.14 0.55 -0.51 4.01 4.29 1jueA1 PHE 76 H 0.34 0.57 0.13 -0.55 8.34 8.83 1jueA1 PHE 76 HA 0.36 0.02 0.31 -0.75 4.62 4.57 1jueA1 PHE 76 HB2 0.15 0.01 -0.12 -0.04 3.15 3.15 1jueA1 PHE 76 HB3 0.12 0.04 0.15 -0.04 3.06 3.33 1jueA1 PHE 76 HD2 0.21 -0.01 -0.12 -0.04 7.28 7.31 1jueA1 PHE 76 HE2 -0.03 0.05 -0.10 -0.04 7.38 7.26 1jueA1 PHE 76 HZ -0.13 0.09 -0.10 -0.04 7.32 7.14 1jueA1 ASP 77 H 0.26 0.19 -0.07 -0.55 8.40 8.23 1jueA1 ASP 77 HA -0.03 0.07 0.37 -0.75 4.63 4.28 1jueA1 ASP 77 HB2 0.11 0.01 0.07 -0.04 2.71 2.85 1jueA1 ASP 77 HB3 0.07 0.04 0.01 -0.04 2.70 2.77 1jueA1 TYR 78 H 0.11 0.22 -0.37 -0.55 8.29 7.70 1jueA1 TYR 78 HA -0.10 0.05 0.41 -0.75 4.56 4.17 1jueA1 TYR 78 HB2 -0.18 0.08 0.10 -0.04 3.06 3.02 1jueA1 TYR 78 HB3 -0.46 0.14 -0.04 -0.04 2.98 2.57 1jueA1 TYR 78 HD2 -0.86 0.03 -0.06 -0.04 7.15 6.22 1jueA1 TYR 78 HE2 -0.22 0.02 0.01 -0.04 6.85 6.63 1jueA1 TYR 79 H -0.00 0.37 -0.12 -0.55 8.29 7.98 1jueA1 TYR 79 HA 0.01 0.02 0.45 -0.75 4.56 4.29 1jueA1 TYR 79 HB2 -0.05 0.08 0.08 -0.04 3.06 3.13 1jueA1 TYR 79 HB3 -0.23 -0.01 0.00 -0.04 2.98 2.70 1jueA1 TYR 79 HD2 0.01 0.01 -0.11 -0.04 7.15 7.02 1jueA1 TYR 79 HE2 0.04 -0.08 -0.05 -0.04 6.85 6.72 1jueA1 LEU 80 H -0.04 0.61 -0.06 -0.55 8.37 8.33 1jueA1 LEU 80 HA -0.18 0.03 0.37 -0.75 4.35 3.82 1jueA1 LEU 80 HB2 -0.95 0.01 0.03 -0.04 1.64 0.68 1jueA1 LEU 80 HB3 -0.33 0.01 0.09 -0.04 1.64 1.37 1jueA1 LEU 80 HG -0.15 -0.00 -0.21 -0.04 1.64 1.24 1jueA1 LEU 80 HD13 -0.41 -0.01 -0.01 -0.04 0.93 0.46 1jueA1 LEU 80 HD23 -0.04 0.01 -0.09 -0.04 0.89 0.73 1jueA1 ASP 81 H -0.07 0.60 -0.13 -0.55 8.40 8.26 1jueA1 ASP 81 HA -0.04 0.01 0.37 -0.75 4.63 4.22 1jueA1 ASP 81 HB2 -0.07 0.13 0.18 -0.04 2.71 2.90 1jueA1 ASP 81 HB3 -0.04 -0.05 0.02 -0.04 2.70 2.59 1jueA1 TYR 82 H 0.01 0.39 -0.32 -0.55 8.29 7.81 1jueA1 TYR 82 HA -0.09 0.02 0.44 -0.75 4.56 4.18 1jueA1 TYR 82 HB2 -0.31 -0.04 0.10 -0.04 3.06 2.78 1jueA1 TYR 82 HB3 -0.10 0.12 0.19 -0.04 2.98 3.15 1jueA1 TYR 82 HD2 0.03 0.02 -0.05 -0.04 7.15 7.11 1jueA1 TYR 82 HE2 0.15 0.02 -0.08 -0.04 6.85 6.90 1jueA1 VAL 83 H 0.13 0.63 0.02 -0.55 8.24 8.48 1jueA1 VAL 83 HA -0.19 0.02 0.42 -0.75 4.13 3.63 1jueA1 VAL 83 HB 0.25 -0.03 0.01 -0.04 2.12 2.30 1jueA1 VAL 83 HG13 0.35 0.03 -0.02 -0.04 0.97 1.29 1jueA1 VAL 83 HG23 -0.16 0.04 0.04 -0.04 0.95 0.83 1jueA1 LEU 84 H -0.03 0.56 -0.24 -0.55 8.37 8.11 1jueA1 LEU 84 HA 0.06 0.03 0.41 -0.75 4.35 4.08 1jueA1 LEU 84 HB2 -0.02 0.12 0.12 -0.04 1.64 1.81 1jueA1 LEU 84 HB3 -0.00 -0.02 -0.02 -0.04 1.64 1.56 1jueA1 LEU 84 HG -0.04 0.15 0.04 -0.04 1.64 1.74 1jueA1 LEU 84 HD13 -0.02 -0.02 -0.06 -0.04 0.93 0.80 1jueA1 LEU 84 HD23 0.09 -0.03 -0.06 -0.04 0.89 0.85 1jueA1 LYS 85 H -0.08 0.41 -0.15 -0.55 8.42 8.04 1jueA1 LYS 85 HA -0.04 0.07 0.50 -0.75 4.32 4.09 1jueA1 LYS 85 HB2 -0.09 0.07 0.17 -0.04 1.87 1.97 1jueA1 LYS 85 HB3 -0.05 -0.04 0.01 -0.04 1.79 1.67 1jueA1 LYS 85 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1jueA1 LYS 85 HG3 -0.04 0.16 0.12 -0.04 1.46 1.66 1jueA1 LYS 85 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 1jueA1 LYS 85 HD3 -0.01 -0.04 -0.00 -0.04 1.68 1.58 1jueA1 LYS 85 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.92 1jueA1 LYS 85 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 1jueA1 ASN 86 H -0.24 0.50 -0.06 -0.55 8.53 8.19 1jueA1 ASN 86 HA -0.09 0.04 0.46 -0.75 4.76 4.42 1jueA1 ASN 86 HB2 -0.41 0.00 0.13 -0.04 2.88 2.57 1jueA1 ASN 86 HB3 -0.10 0.00 -0.07 -0.04 2.79 2.58 1jueA1 ASN 86 HD21 0.09 -0.02 -0.05 -0.04 7.03 7.01 1jueA1 ASN 86 HD22 0.05 0.00 -0.06 -0.04 7.74 7.69 1jueA1 GLN 87 H -0.05 0.50 -0.24 -0.55 8.47 8.13 1jueA1 GLN 87 HA -0.01 -0.01 0.40 -0.75 4.36 3.99 1jueA1 GLN 87 HB2 0.05 0.11 0.19 -0.04 2.15 2.45 1jueA1 GLN 87 HB3 0.01 0.18 0.13 -0.04 2.02 2.30 1jueA1 GLN 87 HG2 -0.03 0.04 -0.10 -0.04 2.40 2.28 1jueA1 GLN 87 HG3 -0.04 -0.04 0.07 -0.04 2.39 2.34 1jueA1 GLN 87 HE21 -0.02 0.56 0.06 -0.04 6.97 7.53 1jueA1 GLN 87 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.60 1jueA1 LYS 88 H -0.02 0.30 -0.41 -0.55 8.42 7.73 1jueA1 LYS 88 HA -0.02 0.05 0.38 -0.75 4.32 3.98 1jueA1 LYS 88 HB2 -0.02 0.17 0.10 -0.04 1.87 2.08 1jueA1 LYS 88 HB3 -0.01 -0.06 0.08 -0.04 1.79 1.75 1jueA1 LYS 88 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1jueA1 LYS 88 HG3 -0.01 0.28 0.14 -0.04 1.46 1.83 1jueA1 LYS 88 HD2 -0.01 -0.03 0.04 -0.04 1.69 1.65 1jueA1 LYS 88 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.61 1jueA1 LYS 88 HE2 -0.01 -0.00 0.00 -0.04 2.99 2.94 1jueA1 LYS 88 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1jueA1 GLU 89 H -0.02 0.39 -0.40 -0.55 8.60 8.02 1jueA1 GLU 89 HA -0.01 0.11 0.62 -0.75 4.29 4.26 1jueA1 GLU 89 HB2 -0.00 0.02 0.08 -0.04 2.09 2.15 1jueA1 GLU 89 HB3 0.00 -0.04 0.06 -0.04 1.99 1.96 1jueA1 GLU 89 HG2 -0.01 -0.03 -0.04 -0.04 2.34 2.22 1jueA1 GLU 89 HG3 -0.02 0.22 0.10 -0.04 2.34 2.60 1jueA1 ASN 90 H -0.01 0.36 -0.16 -0.55 8.53 8.17 1jueA1 ASN 90 HA -0.01 0.03 0.35 -0.75 4.76 4.38 1jueA1 ASN 90 HB2 -0.01 0.11 -0.06 -0.04 2.88 2.88 1jueA1 ASN 90 HB3 -0.01 -0.06 0.19 -0.04 2.79 2.87 1jueA1 ASN 90 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.91 1jueA1 ASN 90 HD22 -0.01 -0.01 -0.12 -0.04 7.74 7.56 1jueA1 ALA 91 H 0.02 0.09 -0.22 -0.55 8.40 7.75 1jueA1 ALA 91 HA 0.02 0.21 0.76 -0.75 4.34 4.58 1jueA1 ALA 91 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 1jueA1 GLN 92 H 0.03 0.20 -0.28 -0.55 8.47 7.87 1jueA1 GLN 92 HA 0.05 0.09 0.50 -0.75 4.36 4.25 1jueA1 GLN 92 HB2 0.14 0.11 0.00 -0.04 2.15 2.36 1jueA1 GLN 92 HB3 0.12 0.05 -0.26 -0.04 2.02 1.88 1jueA1 GLN 92 HG2 0.07 -0.19 -0.15 -0.04 2.40 2.09 1jueA1 GLN 92 HG3 0.07 0.22 -0.32 -0.04 2.39 2.32 1jueA1 GLN 92 HE21 -0.06 -0.19 -0.18 -0.04 6.97 6.49 1jueA1 GLN 92 HE22 0.10 0.62 -0.18 -0.04 7.69 8.18 1jueA1 GLU 93 H 0.05 0.16 0.13 -0.55 8.60 8.39 1jueA1 GLU 93 HA -0.03 0.03 0.69 -0.75 4.29 4.23 1jueA1 GLU 93 HB2 -0.01 -0.03 0.08 -0.04 2.09 2.09 1jueA1 GLU 93 HB3 0.03 -0.02 0.22 -0.04 1.99 2.17 1jueA1 GLU 93 HG2 -0.02 0.03 -0.10 -0.04 2.34 2.21 1jueA1 GLU 93 HG3 -0.09 0.06 -0.07 -0.04 2.34 2.20 1jueA1 GLY 94 H -0.11 0.04 0.16 -0.55 8.43 7.98 1jueA1 GLY 94 HA2 -0.41 -0.02 0.43 -0.51 4.01 3.50 1jueA1 GLY 94 HA3 -0.22 0.22 0.80 -0.51 4.01 4.30 1jueA1 PRO 95 HA -0.01 0.03 0.46 -0.51 4.44 4.41 1jueA1 PRO 95 HB2 -0.12 -0.06 0.09 -0.04 2.28 2.14 1jueA1 PRO 95 HB3 -0.12 0.10 0.11 -0.04 2.02 2.08 1jueA1 PRO 95 HG2 0.12 -0.02 -0.06 -0.04 2.03 2.03 1jueA1 PRO 95 HG3 -0.05 0.13 0.02 -0.04 2.03 2.09 1jueA1 PRO 95 HD2 -0.29 0.11 0.15 -0.04 3.68 3.61 1jueA1 PRO 95 HD3 -0.16 0.11 0.18 -0.04 3.65 3.74 1jueA1 ILE 96 H 0.05 0.05 0.17 -0.55 8.25 7.97 1jueA1 ILE 96 HA -0.04 0.17 0.63 -0.75 4.18 4.18 1jueA1 ILE 96 HB 0.23 -0.08 0.02 -0.04 1.89 2.02 1jueA1 ILE 96 HG12 -0.19 0.07 -0.05 -0.04 1.49 1.27 1jueA1 ILE 96 HG13 0.02 0.00 0.03 -0.04 1.21 1.22 1jueA1 ILE 96 HG23 -0.10 0.03 -0.04 -0.04 0.93 0.78 1jueA1 ILE 96 HD13 0.07 -0.01 -0.03 -0.04 0.88 0.87 1jueA1 PHE 97 H 0.32 0.53 0.35 -0.55 8.34 8.99 1jueA1 PHE 97 HA 0.27 0.32 0.83 -0.75 4.62 5.28 1jueA1 PHE 97 HB2 0.04 -0.04 0.01 -0.04 3.15 3.12 1jueA1 PHE 97 HB3 0.14 -0.09 -0.18 -0.04 3.06 2.89 1jueA1 PHE 97 HD2 0.11 -0.02 -0.22 -0.04 7.28 7.10 1jueA1 PHE 97 HE2 -0.08 0.06 -0.23 -0.04 7.38 7.09 1jueA1 PHE 97 HZ -0.14 0.03 -0.24 -0.04 7.32 6.93 1jueA1 PHE 98 H 0.43 0.80 0.32 -0.55 8.34 9.34 1jueA1 PHE 98 HA 0.06 0.02 0.92 -0.75 4.62 4.86 1jueA1 PHE 98 HB2 -0.20 0.00 -0.16 -0.04 3.15 2.75 1jueA1 PHE 98 HB3 -0.02 0.00 0.08 -0.04 3.06 3.07 1jueA1 PHE 98 HD2 -0.11 -0.01 -0.32 -0.04 7.28 6.79 1jueA1 PHE 98 HE2 0.05 -0.09 -0.44 -0.04 7.38 6.85 1jueA1 PHE 98 HZ -0.43 0.00 -0.04 -0.04 7.32 6.82 1jueA1 SER 99 H -0.25 0.17 0.02 -0.55 8.46 7.85 1jueA1 SER 99 HA 0.10 0.32 0.96 -0.75 4.49 5.12 1jueA1 SER 99 HB2 0.02 -0.02 -0.09 -0.04 3.95 3.83 1jueA1 SER 99 HB3 -0.13 0.13 -0.20 -0.04 3.93 3.69 1jueA1 ILE 100 H 0.07 0.67 0.43 -0.55 8.25 8.88 1jueA1 ILE 100 HA 0.08 0.05 1.02 -0.75 4.18 4.58 1jueA1 ILE 100 HB 0.11 -0.06 0.05 -0.04 1.89 1.95 1jueA1 ILE 100 HG12 0.07 0.14 0.05 -0.04 1.49 1.71 1jueA1 ILE 100 HG13 0.01 -0.12 0.07 -0.04 1.21 1.12 1jueA1 ILE 100 HG23 0.49 0.02 -0.24 -0.04 0.93 1.15 1jueA1 ILE 100 HD13 -0.05 0.01 -0.05 -0.04 0.88 0.75 1jueA1 ALA 101 H 0.04 0.69 0.07 -0.55 8.40 8.66 1jueA1 ALA 101 HA -0.00 0.20 0.80 -0.75 4.34 4.58 1jueA1 ALA 101 HB3 -0.00 -0.00 -0.03 -0.04 1.41 1.33 1jueA1 GLY 102 H -0.01 0.11 -0.01 -0.55 8.43 7.98 1jueA1 GLY 102 HA2 0.00 -0.05 0.43 -0.51 4.01 3.88 1jueA1 GLY 102 HA3 -0.02 -0.02 0.28 -0.51 4.01 3.75 1jueA1 MET 103 H -0.00 0.03 0.23 -0.55 8.47 8.18 1jueA1 MET 103 HA -0.00 0.20 0.46 -0.75 4.52 4.42 1jueA1 MET 103 HB2 -0.00 -0.09 0.09 -0.04 2.15 2.11 1jueA1 MET 103 HB3 -0.00 0.08 0.15 -0.04 2.03 2.22 1jueA1 MET 103 HG2 0.01 -0.13 0.13 -0.04 2.63 2.60 1jueA1 MET 103 HG3 0.01 0.02 0.07 -0.04 2.56 2.61 1jueA1 MET 103 HE3 0.00 0.01 0.02 -0.04 2.10 2.09 1jueA1 SER 104 H -0.01 0.01 -0.39 -0.55 8.46 7.53 1jueA1 SER 104 HA -0.01 0.26 0.48 -0.75 4.49 4.46 1jueA1 SER 104 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.03 1jueA1 SER 104 HB3 -0.01 0.26 -0.15 -0.04 3.93 3.99 1jueA1 ALA 105 H -0.01 0.27 0.14 -0.55 8.40 8.25 1jueA1 ALA 105 HA -0.02 0.12 0.41 -0.75 4.34 4.10 1jueA1 ALA 105 HB3 -0.01 0.05 0.11 -0.04 1.41 1.52 1jueA1 ALA 106 H -0.02 0.12 -0.11 -0.55 8.40 7.85 1jueA1 ALA 106 HA -0.02 0.15 0.37 -0.75 4.34 4.08 1jueA1 ALA 106 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1jueA1 GLU 107 H -0.03 0.07 -0.35 -0.55 8.60 7.74 1jueA1 GLU 107 HA -0.06 0.11 0.47 -0.75 4.29 4.07 1jueA1 GLU 107 HB2 -0.02 0.04 0.12 -0.04 2.09 2.19 1jueA1 GLU 107 HB3 -0.03 -0.04 0.16 -0.04 1.99 2.03 1jueA1 GLU 107 HG2 -0.04 0.04 0.04 -0.04 2.34 2.34 1jueA1 GLU 107 HG3 -0.04 0.10 0.14 -0.04 2.34 2.49 1jueA1 ASN 108 H -0.04 0.50 -0.10 -0.55 8.53 8.35 1jueA1 ASN 108 HA -0.06 -0.04 0.48 -0.75 4.76 4.38 1jueA1 ASN 108 HB2 -0.04 0.13 0.19 -0.04 2.88 3.11 1jueA1 ASN 108 HB3 -0.07 0.06 -0.02 -0.04 2.79 2.72 1jueA1 ASN 108 HD21 -0.03 0.11 -0.04 -0.04 7.03 7.03 1jueA1 ASN 108 HD22 -0.03 0.00 -0.10 -0.04 7.74 7.56 1jueA1 ILE 109 H -0.03 0.58 -0.07 -0.55 8.25 8.18 1jueA1 ILE 109 HA 0.10 0.08 0.39 -0.75 4.18 4.00 1jueA1 ILE 109 HB -0.02 0.03 0.13 -0.04 1.89 1.98 1jueA1 ILE 109 HG12 0.00 0.15 0.05 -0.04 1.49 1.66 1jueA1 ILE 109 HG13 0.03 -0.02 -0.04 -0.04 1.21 1.14 1jueA1 ILE 109 HG23 -0.02 0.01 -0.13 -0.04 0.93 0.75 1jueA1 ILE 109 HD13 0.11 0.02 -0.07 -0.04 0.88 0.90 1jueA1 ALA 110 H -0.07 0.48 -0.20 -0.55 8.40 8.06 1jueA1 ALA 110 HA -0.12 0.06 0.40 -0.75 4.34 3.93 1jueA1 ALA 110 HB3 -0.11 0.01 0.13 -0.04 1.41 1.40 1jueA1 MET 111 H -0.18 0.51 -0.11 -0.55 8.47 8.14 1jueA1 MET 111 HA -0.75 0.02 0.48 -0.75 4.52 3.52 1jueA1 MET 111 HB2 -0.17 0.08 0.15 -0.04 2.15 2.17 1jueA1 MET 111 HB3 -0.31 -0.01 -0.03 -0.04 2.03 1.63 1jueA1 MET 111 HG2 -0.98 -0.03 -0.02 -0.04 2.63 1.56 1jueA1 MET 111 HG3 -0.27 0.11 0.06 -0.04 2.56 2.41 1jueA1 MET 111 HE3 -0.00 -0.03 -0.07 -0.04 2.10 1.96 1jueA1 LEU 112 H -0.07 0.59 -0.12 -0.55 8.37 8.23 1jueA1 LEU 112 HA -0.01 0.01 0.41 -0.75 4.35 4.01 1jueA1 LEU 112 HB2 0.12 0.09 0.16 -0.04 1.64 1.97 1jueA1 LEU 112 HB3 -0.09 0.03 0.01 -0.04 1.64 1.55 1jueA1 LEU 112 HG -0.18 -0.01 0.05 -0.04 1.64 1.46 1jueA1 LEU 112 HD13 -0.32 -0.02 -0.08 -0.04 0.93 0.46 1jueA1 LEU 112 HD23 -0.82 -0.00 -0.04 -0.04 0.89 -0.02 1jueA1 LYS 113 H 0.00 0.52 -0.23 -0.55 8.42 8.15 1jueA1 LYS 113 HA 0.05 0.07 0.42 -0.75 4.32 4.11 1jueA1 LYS 113 HB2 -0.14 0.11 0.18 -0.04 1.87 1.98 1jueA1 LYS 113 HB3 -0.16 -0.04 -0.02 -0.04 1.79 1.53 1jueA1 LYS 113 HG2 -0.57 0.13 0.05 -0.04 1.46 1.03 1jueA1 LYS 113 HG3 -0.35 -0.10 -0.04 -0.04 1.46 0.94 1jueA1 LYS 113 HD2 -0.40 -0.01 0.00 -0.04 1.69 1.24 1jueA1 LYS 113 HD3 -1.21 0.03 -0.01 -0.04 1.68 0.44 1jueA1 LYS 113 HE2 -1.36 0.00 -0.04 -0.04 2.99 1.55 1jueA1 LYS 113 HE3 -0.46 -0.06 -0.04 -0.04 2.99 2.40 1jueA1 LYS 114 H -0.05 0.38 -0.20 -0.55 8.42 7.99 1jueA1 LYS 114 HA 0.05 0.04 0.43 -0.75 4.32 4.08 1jueA1 LYS 114 HB2 -0.10 0.09 0.17 -0.04 1.87 1.99 1jueA1 LYS 114 HB3 0.24 -0.07 0.00 -0.04 1.79 1.92 1jueA1 LYS 114 HG2 0.01 -0.02 0.02 -0.04 1.46 1.43 1jueA1 LYS 114 HG3 -0.11 0.27 0.11 -0.04 1.46 1.69 1jueA1 LYS 114 HD2 -0.43 -0.07 -0.04 -0.04 1.69 1.11 1jueA1 LYS 114 HD3 0.15 -0.04 -0.02 -0.04 1.68 1.73 1jueA1 LYS 114 HE2 -0.06 0.05 -0.02 -0.04 2.99 2.91 1jueA1 LYS 114 HE3 -0.09 -0.09 -0.04 -0.04 2.99 2.72 1jueA1 ILE 115 H 0.16 0.49 -0.16 -0.55 8.25 8.20 1jueA1 ILE 115 HA 0.10 -0.06 0.40 -0.75 4.18 3.86 1jueA1 ILE 115 HB 0.37 0.09 0.12 -0.04 1.89 2.43 1jueA1 ILE 115 HG12 -0.27 -0.09 -0.04 -0.04 1.49 1.05 1jueA1 ILE 115 HG13 0.25 0.17 0.03 -0.04 1.21 1.61 1jueA1 ILE 115 HG23 0.32 0.00 -0.20 -0.04 0.93 1.02 1jueA1 ILE 115 HD13 -0.00 -0.03 -0.14 -0.04 0.88 0.67 1jueA1 GLN 116 H 0.30 0.51 -0.16 -0.55 8.47 8.58 1jueA1 GLN 116 HA -0.05 0.02 0.40 -0.75 4.36 3.97 1jueA1 GLN 116 HB2 0.32 -0.04 0.14 -0.04 2.15 2.53 1jueA1 GLN 116 HB3 0.21 0.07 0.18 -0.04 2.02 2.44 1jueA1 GLN 116 HG2 0.22 0.04 -0.01 -0.04 2.40 2.61 1jueA1 GLN 116 HG3 0.05 0.02 -0.16 -0.04 2.39 2.25 1jueA1 GLN 116 HE21 -0.13 -0.05 0.07 -0.04 6.97 6.83 1jueA1 GLN 116 HE22 -0.04 0.02 0.04 -0.04 7.69 7.67 1jueA1 GLU 117 H 0.08 0.38 -0.21 -0.55 8.60 8.30 1jueA1 GLU 117 HA 0.02 0.06 0.54 -0.75 4.29 4.16 1jueA1 GLU 117 HB2 0.03 0.07 0.16 -0.04 2.09 2.31 1jueA1 GLU 117 HB3 0.02 -0.10 -0.00 -0.04 1.99 1.87 1jueA1 GLU 117 HG2 -0.01 -0.09 0.01 -0.04 2.34 2.21 1jueA1 GLU 117 HG3 0.00 -0.04 0.05 -0.04 2.34 2.31 1jueA1 SER 118 H 0.07 0.32 -0.26 -0.55 8.46 8.04 1jueA1 SER 118 HA 0.03 -0.02 0.45 -0.75 4.49 4.20 1jueA1 SER 118 HB2 0.03 -0.17 0.16 -0.04 3.95 3.93 1jueA1 SER 118 HB3 0.05 0.11 0.15 -0.04 3.93 4.20 1jueA1 ASP 119 H 0.04 0.02 0.13 -0.55 8.40 8.04 1jueA1 ASP 119 HA 0.01 0.27 0.60 -0.75 4.63 4.76 1jueA1 ASP 119 HB2 0.02 -0.07 0.07 -0.04 2.71 2.68 1jueA1 ASP 119 HB3 0.00 0.02 0.15 -0.04 2.70 2.83 1jueA1 PHE 120 H 0.16 0.02 -0.43 -0.55 8.34 7.53 1jueA1 PHE 120 HA -0.04 -0.08 0.34 -0.75 4.62 4.08 1jueA1 PHE 120 HB2 -0.08 -0.09 0.04 -0.04 3.15 2.98 1jueA1 PHE 120 HB3 -0.05 0.20 0.02 -0.04 3.06 3.20 1jueA1 PHE 120 HD2 -0.02 0.06 -0.14 -0.04 7.28 7.14 1jueA1 PHE 120 HE2 0.06 0.02 -0.34 -0.04 7.38 7.08 1jueA1 PHE 120 HZ 0.11 0.18 -0.17 -0.04 7.32 7.39 1jueA1 SER 121 H -0.32 0.02 0.21 -0.55 8.46 7.82 1jueA1 SER 121 HA -0.29 0.28 0.91 -0.75 4.49 4.63 1jueA1 SER 121 HB2 -0.17 -0.00 0.21 -0.04 3.95 3.94 1jueA1 SER 121 HB3 -0.13 0.10 0.07 -0.04 3.93 3.92 1jueA1 GLY 122 H -2.16 -0.09 -0.12 -0.55 8.43 5.51 1jueA1 GLY 122 HA2 -0.38 0.13 0.62 -0.51 4.01 3.86 1jueA1 GLY 122 HA3 -0.68 0.01 0.38 -0.51 4.01 3.21 1jueA1 ILE 123 H -0.11 0.48 0.19 -0.55 8.25 8.25 1jueA1 ILE 123 HA 0.00 0.30 0.84 -0.75 4.18 4.58 1jueA1 ILE 123 HB -0.94 -0.08 -0.08 -0.04 1.89 0.75 1jueA1 ILE 123 HG12 -0.12 0.10 -0.15 -0.04 1.49 1.28 1jueA1 ILE 123 HG13 -0.26 -0.06 -0.22 -0.04 1.21 0.63 1jueA1 ILE 123 HG23 0.15 -0.02 -0.29 -0.04 0.93 0.73 1jueA1 ILE 123 HD13 -0.26 0.01 -0.18 -0.04 0.88 0.41 1jueA1 THR 124 H 0.23 0.70 0.21 -0.55 8.28 8.87 1jueA1 THR 124 HA 0.36 0.13 1.03 -0.75 4.39 5.16 1jueA1 THR 124 HB 0.23 0.13 0.12 -0.04 4.32 4.75 1jueA1 THR 124 HG23 0.07 -0.03 -0.14 -0.04 1.22 1.08 1jueA1 GLU 125 H 0.24 0.71 0.23 -0.55 8.60 9.23 1jueA1 GLU 125 HA 0.05 0.25 0.91 -0.75 4.29 4.75 1jueA1 GLU 125 HB2 0.43 0.04 -0.29 -0.04 2.09 2.23 1jueA1 GLU 125 HB3 0.20 -0.11 -0.07 -0.04 1.99 1.96 1jueA1 GLU 125 HG2 0.11 -0.09 -0.42 -0.04 2.34 1.89 1jueA1 GLU 125 HG3 0.17 0.05 -0.38 -0.04 2.34 2.14 1jueA1 LEU 126 H -0.06 0.85 0.33 -0.55 8.37 8.94 1jueA1 LEU 126 HA -0.03 0.09 0.86 -0.75 4.35 4.52 1jueA1 LEU 126 HB2 -0.16 0.04 0.06 -0.04 1.64 1.54 1jueA1 LEU 126 HB3 -0.11 0.08 0.23 -0.04 1.64 1.79 1jueA1 LEU 126 HG -0.07 -0.06 -0.28 -0.04 1.64 1.18 1jueA1 LEU 126 HD13 -0.08 0.01 -0.02 -0.04 0.93 0.80 1jueA1 LEU 126 HD23 -0.17 0.01 -0.07 -0.04 0.89 0.62 1jueA1 ASN 127 H -0.00 0.73 0.38 -0.55 8.53 9.09 1jueA1 ASN 127 HA 0.00 0.03 0.70 -0.75 4.76 4.74 1jueA1 ASN 127 HB2 0.01 0.01 0.03 -0.04 2.88 2.88 1jueA1 ASN 127 HB3 -0.00 0.06 0.26 -0.04 2.79 3.06 1jueA1 ASN 127 HD21 -0.00 -0.04 -0.09 -0.04 7.03 6.85 1jueA1 ASN 127 HD22 -0.01 0.02 -0.09 -0.04 7.74 7.63 1jueA1 LEU 128 H -0.02 0.59 0.31 -0.55 8.37 8.70 1jueA1 LEU 128 HA -0.03 0.17 0.84 -0.75 4.35 4.57 1jueA1 LEU 128 HB2 -0.01 0.12 0.12 -0.04 1.64 1.84 1jueA1 LEU 128 HB3 -0.01 -0.12 0.15 -0.04 1.64 1.62 1jueA1 LEU 128 HG -0.03 0.12 -0.11 -0.04 1.64 1.58 1jueA1 LEU 128 HD13 0.01 0.01 -0.05 -0.04 0.93 0.86 1jueA1 LEU 128 HD23 -0.04 0.01 -0.18 -0.04 0.89 0.64 1jueA1 SER 129 H -0.04 0.02 -0.29 -0.55 8.46 7.61 1jueA1 SER 129 HA -0.13 0.11 0.77 -0.75 4.49 4.49 1jueA1 SER 129 HB2 -0.12 -0.01 0.01 -0.04 3.95 3.79 1jueA1 SER 129 HB3 -0.15 0.11 -0.20 -0.04 3.93 3.65 1jueA1 CYS 130 H -0.03 0.12 -0.04 -0.55 8.50 8.00 1jueA1 CYS 130 HA -0.01 0.05 0.40 -0.75 4.58 4.27 1jueA1 CYS 130 HB2 -0.01 0.01 0.06 -0.04 2.97 2.99 1jueA1 CYS 130 HB3 -0.01 0.11 0.08 -0.04 2.97 3.11 1jueA1 PRO 131 HA 0.01 0.24 0.71 -0.51 4.44 4.89 1jueA1 PRO 131 HB2 0.05 -0.09 0.17 -0.04 2.28 2.37 1jueA1 PRO 131 HB3 0.02 0.11 0.08 -0.04 2.02 2.19 1jueA1 PRO 131 HG2 0.03 -0.04 -0.04 -0.04 2.03 1.94 1jueA1 PRO 131 HG3 0.03 0.06 -0.02 -0.04 2.03 2.06 1jueA1 PRO 131 HD2 0.01 -0.05 0.19 -0.04 3.68 3.80 1jueA1 PRO 131 HD3 -0.00 0.43 0.30 -0.04 3.65 4.34 1jueA1 ASN 132 H 0.02 0.03 -0.34 -0.55 8.53 7.69 1jueA1 ASN 132 HA 0.03 0.36 0.96 -0.75 4.76 5.35 1jueA1 ASN 132 HB2 0.03 -0.16 0.03 -0.04 2.88 2.74 1jueA1 ASN 132 HB3 0.03 0.04 0.17 -0.04 2.79 2.99 1jueA1 ASN 132 HD21 0.04 0.03 -0.02 -0.04 7.03 7.04 1jueA1 ASN 132 HD22 0.04 -0.10 -0.02 -0.04 7.74 7.62 1jueA1 VAL 133 H 0.01 0.25 -0.22 -0.55 8.24 7.73 1jueA1 VAL 133 HA 0.01 0.19 0.79 -0.75 4.13 4.37 1jueA1 VAL 133 HB 0.00 0.09 -0.05 -0.04 2.12 2.12 1jueA1 VAL 133 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 1jueA1 VAL 133 HG23 0.00 0.01 0.01 -0.04 0.95 0.93 1jueA1 PRO 134 HA -0.01 -0.02 0.37 -0.51 4.44 4.27 1jueA1 PRO 134 HB2 -0.00 0.03 0.09 -0.04 2.28 2.36 1jueA1 PRO 134 HB3 -0.01 0.01 0.07 -0.04 2.02 2.06 1jueA1 PRO 134 HG2 0.01 0.04 0.09 -0.04 2.03 2.13 1jueA1 PRO 134 HG3 0.01 0.03 0.05 -0.04 2.03 2.07 1jueA1 PRO 134 HD2 0.01 0.09 0.19 -0.04 3.68 3.92 1jueA1 PRO 134 HD3 0.01 0.41 0.26 -0.04 3.65 4.30 1jueA1 GLY 135 H -0.01 0.11 0.14 -0.55 8.43 8.11 1jueA1 GLY 135 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 1jueA1 GLY 135 HA3 -0.01 0.08 0.45 -0.51 4.01 4.02 1jueA1 LYS 136 H -0.00 0.47 -0.34 -0.55 8.42 8.00 1jueA1 LYS 136 HA -0.00 0.18 0.92 -0.75 4.32 4.65 1jueA1 LYS 136 HB2 -0.00 0.02 -0.12 -0.04 1.87 1.72 1jueA1 LYS 136 HB3 -0.00 -0.00 -0.00 -0.04 1.79 1.74 1jueA1 LYS 136 HG2 -0.01 0.03 -0.20 -0.04 1.46 1.25 1jueA1 LYS 136 HG3 -0.01 0.00 -0.04 -0.04 1.46 1.37 1jueA1 LYS 136 HD2 -0.01 0.06 -0.01 -0.04 1.69 1.70 1jueA1 LYS 136 HD3 -0.00 -0.05 -0.03 -0.04 1.68 1.55 1jueA1 LYS 136 HE2 -0.01 0.04 -0.08 -0.04 2.99 2.90 1jueA1 LYS 136 HE3 -0.01 -0.07 -0.06 -0.04 2.99 2.81 1jueA1 PRO 137 HA 0.02 0.06 0.42 -0.51 4.44 4.43 1jueA1 PRO 137 HB2 0.04 0.05 -0.08 -0.04 2.28 2.24 1jueA1 PRO 137 HB3 0.02 0.02 0.02 -0.04 2.02 2.04 1jueA1 PRO 137 HG2 0.00 -0.00 -0.08 -0.04 2.03 1.91 1jueA1 PRO 137 HG3 0.00 0.04 -0.02 -0.04 2.03 2.01 1jueA1 PRO 137 HD2 -0.00 0.15 0.14 -0.04 3.68 3.93 1jueA1 PRO 137 HD3 -0.00 0.11 -0.13 -0.04 3.65 3.59 1jueA1 GLN 138 H 0.03 0.11 0.07 -0.55 8.47 8.13 1jueA1 GLN 138 HA -0.07 0.05 0.34 -0.75 4.36 3.93 1jueA1 GLN 138 HB2 -0.28 -0.03 0.13 -0.04 2.15 1.93 1jueA1 GLN 138 HB3 -0.34 0.02 0.05 -0.04 2.02 1.71 1jueA1 GLN 138 HG2 -0.08 0.10 -0.45 -0.04 2.40 1.93 1jueA1 GLN 138 HG3 -0.01 -0.04 0.01 -0.04 2.39 2.31 1jueA1 GLN 138 HE21 0.23 -0.02 0.04 -0.04 6.97 7.17 1jueA1 GLN 138 HE22 0.13 0.00 0.02 -0.04 7.69 7.81 1jueA1 LEU 139 H -0.05 0.19 0.12 -0.55 8.37 8.08 1jueA1 LEU 139 HA -0.01 0.04 0.31 -0.75 4.35 3.94 1jueA1 LEU 139 HB2 -0.02 0.06 0.10 -0.04 1.64 1.74 1jueA1 LEU 139 HB3 -0.02 0.02 0.11 -0.04 1.64 1.71 1jueA1 LEU 139 HG 0.01 -0.00 -0.21 -0.04 1.64 1.39 1jueA1 LEU 139 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.85 1jueA1 LEU 139 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 1jueA1 ALA 140 H -0.09 0.55 -0.07 -0.55 8.40 8.24 1jueA1 ALA 140 HA 0.10 0.06 0.37 -0.75 4.34 4.11 1jueA1 ALA 140 HB3 0.03 0.00 0.10 -0.04 1.41 1.50 1jueA1 TYR 141 H -0.00 0.47 -0.64 -0.55 8.29 7.56 1jueA1 TYR 141 HA -0.14 0.15 0.78 -0.75 4.56 4.60 1jueA1 TYR 141 HB2 -0.07 0.19 0.05 -0.04 3.06 3.19 1jueA1 TYR 141 HB3 -0.13 -0.06 0.11 -0.04 2.98 2.86 1jueA1 TYR 141 HD2 0.06 0.02 -0.02 -0.04 7.15 7.18 1jueA1 TYR 141 HE2 -0.15 0.04 -0.06 -0.04 6.85 6.65 1jueA1 ASP 142 H -0.03 0.61 -0.18 -0.55 8.40 8.25 1jueA1 ASP 142 HA -0.19 0.13 0.82 -0.75 4.63 4.64 1jueA1 ASP 142 HB2 -0.03 0.06 0.03 -0.04 2.71 2.73 1jueA1 ASP 142 HB3 -0.01 0.12 0.28 -0.04 2.70 3.05 1jueA1 PHE 143 H -0.56 0.27 -0.10 -0.55 8.34 7.41 1jueA1 PHE 143 HA 0.05 0.12 0.28 -0.75 4.62 4.32 1jueA1 PHE 143 HB2 0.02 -0.03 0.04 -0.04 3.15 3.14 1jueA1 PHE 143 HB3 0.02 0.07 -0.01 -0.04 3.06 3.10 1jueA1 PHE 143 HD2 0.01 0.00 -0.04 -0.04 7.28 7.21 1jueA1 PHE 143 HE2 -0.17 0.04 0.02 -0.04 7.38 7.23 1jueA1 PHE 143 HZ -0.66 -0.08 0.05 -0.04 7.32 6.59 1jueA1 GLU 144 H 0.11 0.08 -0.21 -0.55 8.60 8.03 1jueA1 GLU 144 HA 0.11 0.14 0.43 -0.75 4.29 4.21 1jueA1 GLU 144 HB2 0.06 -0.03 0.10 -0.04 2.09 2.19 1jueA1 GLU 144 HB3 0.05 0.03 -0.02 -0.04 1.99 2.01 1jueA1 GLU 144 HG2 0.06 0.03 0.01 -0.04 2.34 2.39 1jueA1 GLU 144 HG3 0.07 0.02 0.02 -0.04 2.34 2.42 1jueA1 ALA 145 H 0.04 0.09 -0.12 -0.55 8.40 7.87 1jueA1 ALA 145 HA 0.04 0.04 0.41 -0.75 4.34 4.07 1jueA1 ALA 145 HB3 0.02 0.04 0.10 -0.04 1.41 1.52 1jueA1 THR 146 H 0.08 0.54 -0.23 -0.55 8.28 8.12 1jueA1 THR 146 HA 0.04 -0.02 0.38 -0.75 4.39 4.05 1jueA1 THR 146 HB 0.17 0.08 0.08 -0.04 4.32 4.61 1jueA1 THR 146 HG23 0.12 -0.00 -0.17 -0.04 1.22 1.13 1jueA1 GLU 147 H 0.13 0.54 -0.09 -0.55 8.60 8.64 1jueA1 GLU 147 HA 0.22 0.07 0.41 -0.75 4.29 4.24 1jueA1 GLU 147 HB2 0.15 0.02 0.13 -0.04 2.09 2.35 1jueA1 GLU 147 HB3 0.12 0.06 0.18 -0.04 1.99 2.31 1jueA1 GLU 147 HG2 0.15 -0.02 -0.20 -0.04 2.34 2.22 1jueA1 GLU 147 HG3 0.27 0.03 0.03 -0.04 2.34 2.62 1jueA1 LYS 148 H 0.08 0.49 -0.17 -0.55 8.42 8.27 1jueA1 LYS 148 HA 0.08 0.04 0.37 -0.75 4.32 4.06 1jueA1 LYS 148 HB2 0.05 0.04 0.10 -0.04 1.87 2.03 1jueA1 LYS 148 HB3 0.04 0.06 0.14 -0.04 1.79 1.98 1jueA1 LYS 148 HG2 0.03 -0.03 -0.17 -0.04 1.46 1.25 1jueA1 LYS 148 HG3 0.04 0.01 0.03 -0.04 1.46 1.50 1jueA1 LYS 148 HD2 0.03 0.00 -0.02 -0.04 1.69 1.67 1jueA1 LYS 148 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.61 1jueA1 LYS 148 HE2 0.03 0.03 -0.02 -0.04 2.99 2.99 1jueA1 LYS 148 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.95 1jueA1 LEU 149 H 0.02 0.50 -0.20 -0.55 8.37 8.14 1jueA1 LEU 149 HA -0.02 -0.02 0.44 -0.75 4.35 4.01 1jueA1 LEU 149 HB2 -0.01 -0.04 0.12 -0.04 1.64 1.67 1jueA1 LEU 149 HB3 -0.02 0.15 0.17 -0.04 1.64 1.90 1jueA1 LEU 149 HG -0.11 0.05 -0.28 -0.04 1.64 1.26 1jueA1 LEU 149 HD13 -0.04 -0.04 0.04 -0.04 0.93 0.84 1jueA1 LEU 149 HD23 -0.05 -0.02 -0.05 -0.04 0.89 0.73 1jueA1 LEU 150 H -0.06 0.59 -0.06 -0.55 8.37 8.30 1jueA1 LEU 150 HA -0.32 -0.03 0.40 -0.75 4.35 3.64 1jueA1 LEU 150 HB2 -0.24 0.11 0.10 -0.04 1.64 1.57 1jueA1 LEU 150 HB3 -0.89 0.03 -0.01 -0.04 1.64 0.73 1jueA1 LEU 150 HG -0.06 0.11 0.06 -0.04 1.64 1.71 1jueA1 LEU 150 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 1jueA1 LEU 150 HD23 -0.15 -0.03 -0.05 -0.04 0.89 0.62 1jueA1 LYS 151 H 0.01 0.53 -0.24 -0.55 8.42 8.17 1jueA1 LYS 151 HA 0.23 0.09 0.39 -0.75 4.32 4.27 1jueA1 LYS 151 HB2 0.12 0.07 0.13 -0.04 1.87 2.15 1jueA1 LYS 151 HB3 0.16 -0.04 -0.03 -0.04 1.79 1.83 1jueA1 LYS 151 HG2 0.49 0.02 0.01 -0.04 1.46 1.94 1jueA1 LYS 151 HG3 0.46 0.15 0.04 -0.04 1.46 2.07 1jueA1 LYS 151 HD2 0.14 -0.06 -0.07 -0.04 1.69 1.66 1jueA1 LYS 151 HD3 0.13 -0.03 -0.02 -0.04 1.68 1.72 1jueA1 LYS 151 HE2 0.08 0.05 -0.02 -0.04 2.99 3.06 1jueA1 LYS 151 HE3 0.14 -0.00 -0.04 -0.04 2.99 3.04 1jueA1 GLU 152 H 0.00 0.36 -0.21 -0.55 8.60 8.21 1jueA1 GLU 152 HA 0.07 0.05 0.43 -0.75 4.29 4.09 1jueA1 GLU 152 HB2 0.05 -0.02 0.10 -0.04 2.09 2.18 1jueA1 GLU 152 HB3 0.02 0.11 0.18 -0.04 1.99 2.25 1jueA1 GLU 152 HG2 0.18 -0.00 -0.26 -0.04 2.34 2.21 1jueA1 GLU 152 HG3 0.15 0.00 0.01 -0.04 2.34 2.46 1jueA1 VAL 153 H -0.18 0.52 -0.10 -0.55 8.24 7.93 1jueA1 VAL 153 HA -0.53 -0.05 0.38 -0.75 4.13 3.18 1jueA1 VAL 153 HB -0.61 0.14 0.17 -0.04 2.12 1.78 1jueA1 VAL 153 HG13 -0.92 -0.01 -0.15 -0.04 0.97 -0.15 1jueA1 VAL 153 HG23 -0.27 0.03 -0.03 -0.04 0.95 0.64 1jueA1 PHE 154 H -0.22 0.59 -0.17 -0.55 8.34 7.99 1jueA1 PHE 154 HA -0.18 0.13 0.58 -0.75 4.62 4.40 1jueA1 PHE 154 HB2 -0.09 0.09 0.11 -0.04 3.15 3.22 1jueA1 PHE 154 HB3 0.02 0.00 0.17 -0.04 3.06 3.21 1jueA1 PHE 154 HD2 -0.45 0.16 0.02 -0.04 7.28 6.97 1jueA1 PHE 154 HE2 -0.18 0.03 -0.10 -0.04 7.38 7.09 1jueA1 PHE 154 HZ -0.07 -0.07 -0.14 -0.04 7.32 7.00 1jueA1 THR 155 H -0.06 0.39 -0.63 -0.55 8.28 7.43 1jueA1 THR 155 HA 0.11 0.10 0.62 -0.75 4.39 4.46 1jueA1 THR 155 HB 0.12 -0.09 0.13 -0.04 4.32 4.44 1jueA1 THR 155 HG23 0.10 0.07 0.06 -0.04 1.22 1.41 1jueA1 PHE 156 H -0.28 0.19 -0.16 -0.55 8.34 7.54 1jueA1 PHE 156 HA 0.04 0.16 0.71 -0.75 4.62 4.77 1jueA1 PHE 156 HB2 0.03 -0.05 0.05 -0.04 3.15 3.14 1jueA1 PHE 156 HB3 0.03 -0.00 -0.23 -0.04 3.06 2.81 1jueA1 PHE 156 HD2 0.06 0.00 -0.20 -0.04 7.28 7.09 1jueA1 PHE 156 HE2 0.05 -0.08 -0.26 -0.04 7.38 7.05 1jueA1 PHE 156 HZ -0.08 -0.12 0.02 -0.04 7.32 7.10 1jueA1 PHE 157 H -0.69 0.53 0.29 -0.55 8.34 7.92 1jueA1 PHE 157 HA -0.07 0.03 0.65 -0.75 4.62 4.48 1jueA1 PHE 157 HB2 -0.86 -0.02 0.12 -0.04 3.15 2.35 1jueA1 PHE 157 HB3 -0.59 0.02 0.06 -0.04 3.06 2.51 1jueA1 PHE 157 HD2 -0.05 0.07 -0.11 -0.04 7.28 7.15 1jueA1 PHE 157 HE2 0.03 0.08 -0.20 -0.04 7.38 7.24 1jueA1 PHE 157 HZ 0.08 -0.01 -0.13 -0.04 7.32 7.21 1jueA1 THR 158 H -0.35 0.13 0.24 -0.55 8.28 7.75 1jueA1 THR 158 HA -0.01 0.24 0.85 -0.75 4.39 4.71 1jueA1 THR 158 HB -0.05 -0.02 0.10 -0.04 4.32 4.30 1jueA1 THR 158 HG23 -0.01 0.05 -0.14 -0.04 1.22 1.08 1jueA1 LYS 159 H -0.94 -0.07 -0.00 -0.55 8.42 6.85 1jueA1 LYS 159 HA -0.18 0.18 0.59 -0.75 4.32 4.16 1jueA1 LYS 159 HB2 -0.77 -0.13 -0.02 -0.04 1.87 0.91 1jueA1 LYS 159 HB3 -0.17 0.15 0.06 -0.04 1.79 1.79 1jueA1 LYS 159 HG2 -0.21 0.05 0.00 -0.04 1.46 1.27 1jueA1 LYS 159 HG3 -0.41 -0.17 0.04 -0.04 1.46 0.88 1jueA1 LYS 159 HD2 -0.15 -0.15 -0.13 -0.04 1.69 1.21 1jueA1 LYS 159 HD3 -0.08 0.11 -0.03 -0.04 1.68 1.64 1jueA1 LYS 159 HE2 -0.10 -0.08 0.02 -0.04 2.99 2.79 1jueA1 LYS 159 HE3 -0.10 0.01 0.11 -0.04 2.99 2.97 1jueA1 PRO 160 HA 0.07 0.05 0.45 -0.51 4.44 4.50 1jueA1 PRO 160 HB2 0.01 -0.10 0.15 -0.04 2.28 2.29 1jueA1 PRO 160 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 1jueA1 PRO 160 HG2 -0.09 0.11 0.05 -0.04 2.03 2.06 1jueA1 PRO 160 HG3 -0.05 0.06 0.10 -0.04 2.03 2.10 1jueA1 PRO 160 HD2 -0.09 0.23 0.18 -0.04 3.68 3.96 1jueA1 PRO 160 HD3 -0.10 0.13 0.23 -0.04 3.65 3.86 1jueA1 LEU 161 H 0.13 0.20 0.29 -0.55 8.37 8.45 1jueA1 LEU 161 HA 0.10 0.26 1.07 -0.75 4.35 5.02 1jueA1 LEU 161 HB2 0.26 0.11 -0.15 -0.04 1.64 1.82 1jueA1 LEU 161 HB3 0.18 0.03 0.09 -0.04 1.64 1.89 1jueA1 LEU 161 HG -0.12 -0.01 -0.24 -0.04 1.64 1.23 1jueA1 LEU 161 HD13 -0.27 0.00 -0.06 -0.04 0.93 0.56 1jueA1 LEU 161 HD23 -0.53 -0.01 -0.09 -0.04 0.89 0.22 1jueA1 GLY 162 H -0.18 0.62 0.43 -0.55 8.43 8.75 1jueA1 GLY 162 HA2 -0.55 0.28 1.03 -0.51 4.01 4.26 1jueA1 GLY 162 HA3 -2.00 -0.04 0.24 -0.51 4.01 1.70 1jueA1 VAL 163 H -0.25 0.51 0.30 -0.55 8.24 8.26 1jueA1 VAL 163 HA -0.08 0.21 1.13 -0.75 4.13 4.64 1jueA1 VAL 163 HB -0.02 -0.01 -0.00 -0.04 2.12 2.05 1jueA1 VAL 163 HG13 -0.06 0.00 -0.12 -0.04 0.97 0.75 1jueA1 VAL 163 HG23 -0.04 0.02 0.09 -0.04 0.95 0.98 1jueA1 LYS 164 H 0.01 0.52 0.17 -0.55 8.42 8.56 1jueA1 LYS 164 HA 0.09 0.21 0.76 -0.75 4.32 4.62 1jueA1 LYS 164 HB2 0.08 0.00 -0.10 -0.04 1.87 1.81 1jueA1 LYS 164 HB3 0.03 -0.18 0.12 -0.04 1.79 1.72 1jueA1 LYS 164 HG2 0.03 -0.10 -0.14 -0.04 1.46 1.21 1jueA1 LYS 164 HG3 0.03 0.02 -0.30 -0.04 1.46 1.17 1jueA1 LYS 164 HD2 0.07 0.28 -0.12 -0.04 1.69 1.88 1jueA1 LYS 164 HD3 0.08 -0.04 -0.17 -0.04 1.68 1.51 1jueA1 LYS 164 HE2 0.04 -0.04 -0.36 -0.04 2.99 2.59 1jueA1 LYS 164 HE3 0.04 0.06 -0.37 -0.04 2.99 2.68 1jueA1 LEU 165 H 0.06 0.75 0.31 -0.55 8.37 8.95 1jueA1 LEU 165 HA -0.00 0.13 0.89 -0.75 4.35 4.62 1jueA1 LEU 165 HB2 0.15 0.00 0.02 -0.04 1.64 1.77 1jueA1 LEU 165 HB3 0.18 0.12 0.04 -0.04 1.64 1.94 1jueA1 LEU 165 HG 0.02 0.01 -0.21 -0.04 1.64 1.43 1jueA1 LEU 165 HD13 -0.01 0.01 -0.07 -0.04 0.93 0.82 1jueA1 LEU 165 HD23 0.10 0.01 -0.15 -0.04 0.89 0.80 1jueA1 PRO 166 HA -0.10 0.05 0.55 -0.51 4.44 4.42 1jueA1 PRO 166 HB2 -0.44 0.12 0.07 -0.04 2.28 1.98 1jueA1 PRO 166 HB3 -0.36 -0.02 0.10 -0.04 2.02 1.70 1jueA1 PRO 166 HG2 -0.76 0.11 -0.18 -0.04 2.03 1.15 1jueA1 PRO 166 HG3 -0.89 -0.04 -0.10 -0.04 2.03 0.96 1jueA1 PRO 166 HD2 -0.09 0.13 0.15 -0.04 3.68 3.83 1jueA1 PRO 166 HD3 -0.17 0.11 0.04 -0.04 3.65 3.59 1jueA1 PRO 167 HA -0.14 0.09 0.59 -0.51 4.44 4.47 1jueA1 PRO 167 HB2 -0.48 0.06 -0.05 -0.04 2.28 1.77 1jueA1 PRO 167 HB3 -0.04 0.03 0.02 -0.04 2.02 1.99 1jueA1 PRO 167 HG2 0.33 -0.02 0.10 -0.04 2.03 2.40 1jueA1 PRO 167 HG3 0.20 -0.02 0.01 -0.04 2.03 2.18 1jueA1 PRO 167 HD2 0.05 0.06 0.21 -0.04 3.68 3.96 1jueA1 PRO 167 HD3 0.03 0.30 0.02 -0.04 3.65 3.95 1jueA1 TYR 168 H -0.18 0.19 0.19 -0.55 8.29 7.94 1jueA1 TYR 168 HA -0.01 0.15 0.80 -0.75 4.56 4.75 1jueA1 TYR 168 HB2 -1.31 0.04 0.02 -0.04 3.06 1.76 1jueA1 TYR 168 HB3 -0.56 -0.14 0.03 -0.04 2.98 2.28 1jueA1 TYR 168 HD2 0.17 -0.05 -0.01 -0.04 7.15 7.21 1jueA1 TYR 168 HE2 0.43 0.03 -0.03 -0.04 6.85 7.25 1jueA1 PHE 169 H 0.28 0.10 0.14 -0.55 8.34 8.31 1jueA1 PHE 169 HA 0.13 0.26 0.89 -0.75 4.62 5.15 1jueA1 PHE 169 HB2 0.04 -0.00 0.02 -0.04 3.15 3.16 1jueA1 PHE 169 HB3 0.05 0.02 0.14 -0.04 3.06 3.24 1jueA1 PHE 169 HD2 0.06 -0.01 -0.06 -0.04 7.28 7.22 1jueA1 PHE 169 HE2 0.08 0.05 -0.07 -0.04 7.38 7.39 1jueA1 PHE 169 HZ 0.07 -0.05 -0.05 -0.04 7.32 7.26 1jueA1 ASP 170 H -0.02 0.15 0.07 -0.55 8.40 8.05 1jueA1 ASP 170 HA 0.01 0.23 0.87 -0.75 4.63 4.99 1jueA1 ASP 170 HB2 -0.18 0.11 -0.08 -0.04 2.71 2.52 1jueA1 ASP 170 HB3 -0.68 -0.09 0.13 -0.04 2.70 2.03 1jueA1 LEU 171 H 0.05 0.26 0.13 -0.55 8.37 8.27 1jueA1 LEU 171 HA 0.35 0.12 0.37 -0.75 4.35 4.43 1jueA1 LEU 171 HB2 0.03 -0.01 0.10 -0.04 1.64 1.72 1jueA1 LEU 171 HB3 0.05 0.10 0.04 -0.04 1.64 1.79 1jueA1 LEU 171 HG 0.07 -0.03 0.07 -0.04 1.64 1.71 1jueA1 LEU 171 HD13 0.01 0.03 0.01 -0.04 0.93 0.95 1jueA1 LEU 171 HD23 0.09 0.02 -0.03 -0.04 0.89 0.93 1jueA1 VAL 172 H -0.05 0.09 -0.20 -0.55 8.24 7.53 1jueA1 VAL 172 HA -0.01 0.15 0.46 -0.75 4.13 3.97 1jueA1 VAL 172 HB -0.07 -0.03 0.03 -0.04 2.12 2.02 1jueA1 VAL 172 HG13 0.02 0.02 -0.04 -0.04 0.97 0.93 1jueA1 VAL 172 HG23 -0.02 0.02 0.03 -0.04 0.95 0.94 1jueA1 HIS 173 H -0.11 0.22 -0.28 -0.55 8.41 7.70 1jueA1 HIS 173 HA -0.27 0.06 0.48 -0.75 4.63 4.15 1jueA1 HIS 173 HB2 -0.21 0.13 0.19 -0.04 3.26 3.33 1jueA1 HIS 173 HB3 -0.20 0.05 0.04 -0.04 3.20 3.05 1jueA1 HIS 173 HD2 0.11 -0.00 -0.11 -0.04 6.97 6.92 1jueA1 HIS 173 HE1 0.06 0.04 0.03 -0.04 7.75 7.84 1jueA1 PHE 174 H -0.11 0.25 -0.19 -0.55 8.34 7.74 1jueA1 PHE 174 HA -0.41 0.05 0.41 -0.75 4.62 3.91 1jueA1 PHE 174 HB2 -0.18 0.12 0.12 -0.04 3.15 3.17 1jueA1 PHE 174 HB3 -0.36 0.12 -0.08 -0.04 3.06 2.69 1jueA1 PHE 174 HD2 -0.82 -0.02 -0.10 -0.04 7.28 6.30 1jueA1 PHE 174 HE2 -0.08 -0.00 -0.13 -0.04 7.38 7.12 1jueA1 PHE 174 HZ -0.06 0.07 -0.07 -0.04 7.32 7.22 1jueA1 ASP 175 H 0.01 0.32 -0.24 -0.55 8.40 7.94 1jueA1 ASP 175 HA 0.00 0.12 0.40 -0.75 4.63 4.40 1jueA1 ASP 175 HB2 -0.03 0.05 0.20 -0.04 2.71 2.89 1jueA1 ASP 175 HB3 -0.03 -0.01 0.01 -0.04 2.70 2.64 1jueA1 ILE 176 H -0.15 0.54 -0.06 -0.55 8.25 8.02 1jueA1 ILE 176 HA -0.15 0.04 0.42 -0.75 4.18 3.73 1jueA1 ILE 176 HB -0.69 0.04 0.19 -0.04 1.89 1.38 1jueA1 ILE 176 HG12 -0.13 -0.02 0.04 -0.04 1.49 1.34 1jueA1 ILE 176 HG13 -0.12 0.23 0.13 -0.04 1.21 1.41 1jueA1 ILE 176 HG23 -0.58 -0.02 -0.11 -0.04 0.93 0.19 1jueA1 ILE 176 HD13 -0.04 -0.04 -0.04 -0.04 0.88 0.72 1jueA1 MET 177 H -0.31 0.61 -0.10 -0.55 8.47 8.12 1jueA1 MET 177 HA -0.09 -0.02 0.44 -0.75 4.52 4.10 1jueA1 MET 177 HB2 -0.02 0.12 0.16 -0.04 2.15 2.36 1jueA1 MET 177 HB3 0.23 -0.01 -0.04 -0.04 2.03 2.17 1jueA1 MET 177 HG2 -0.43 -0.00 0.06 -0.04 2.63 2.22 1jueA1 MET 177 HG3 -0.34 -0.00 0.01 -0.04 2.56 2.18 1jueA1 MET 177 HE3 0.18 -0.01 -0.00 -0.04 2.10 2.22 1jueA1 ALA 178 H 0.11 0.59 -0.19 -0.55 8.40 8.36 1jueA1 ALA 178 HA 0.18 -0.00 0.40 -0.75 4.34 4.17 1jueA1 ALA 178 HB3 0.14 0.05 0.03 -0.04 1.41 1.60 1jueA1 GLU 179 H -0.01 0.50 -0.17 -0.55 8.60 8.36 1jueA1 GLU 179 HA -0.03 0.05 0.39 -0.75 4.29 3.95 1jueA1 GLU 179 HB2 -0.04 0.03 0.12 -0.04 2.09 2.17 1jueA1 GLU 179 HB3 -0.05 0.08 0.15 -0.04 1.99 2.13 1jueA1 GLU 179 HG2 -0.05 -0.01 -0.18 -0.04 2.34 2.06 1jueA1 GLU 179 HG3 -0.05 0.00 0.04 -0.04 2.34 2.29 1jueA1 ILE 180 H -0.02 0.38 -0.22 -0.55 8.25 7.84 1jueA1 ILE 180 HA -0.03 0.01 0.41 -0.75 4.18 3.81 1jueA1 ILE 180 HB 0.07 0.10 0.18 -0.04 1.89 2.20 1jueA1 ILE 180 HG12 0.04 -0.06 0.03 -0.04 1.49 1.45 1jueA1 ILE 180 HG13 -0.04 0.27 0.11 -0.04 1.21 1.52 1jueA1 ILE 180 HG23 0.22 -0.03 -0.14 -0.04 0.93 0.95 1jueA1 ILE 180 HD13 0.06 -0.05 -0.03 -0.04 0.88 0.83 1jueA1 LEU 181 H 0.06 0.65 -0.00 -0.55 8.37 8.54 1jueA1 LEU 181 HA 0.27 -0.01 0.42 -0.75 4.35 4.27 1jueA1 LEU 181 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 1jueA1 LEU 181 HB3 0.05 -0.03 0.02 -0.04 1.64 1.64 1jueA1 LEU 181 HG 0.08 0.25 0.10 -0.04 1.64 2.04 1jueA1 LEU 181 HD13 -0.11 -0.03 -0.08 -0.04 0.93 0.67 1jueA1 LEU 181 HD23 0.12 -0.04 -0.05 -0.04 0.89 0.89 1jueA1 ASN 182 H -0.02 0.69 -0.10 -0.55 8.53 8.56 1jueA1 ASN 182 HA -0.04 0.02 0.42 -0.75 4.76 4.41 1jueA1 ASN 182 HB2 -0.05 0.10 0.13 -0.04 2.88 3.02 1jueA1 ASN 182 HB3 -0.06 -0.07 0.10 -0.04 2.79 2.73 1jueA1 ASN 182 HD21 0.02 0.33 0.11 -0.04 7.03 7.44 1jueA1 ASN 182 HD22 -0.01 -0.08 -0.07 -0.04 7.74 7.54 1jueA1 GLN 183 H -0.28 0.31 -0.56 -0.55 8.47 7.40 1jueA1 GLN 183 HA -0.24 0.06 0.57 -0.75 4.36 3.99 1jueA1 GLN 183 HB2 -0.40 -0.10 0.13 -0.04 2.15 1.74 1jueA1 GLN 183 HB3 -0.32 0.01 0.10 -0.04 2.02 1.77 1jueA1 GLN 183 HG2 -0.99 0.58 0.13 -0.04 2.40 2.07 1jueA1 GLN 183 HG3 -2.18 -0.06 -0.26 -0.04 2.39 -0.15 1jueA1 GLN 183 HE21 -0.07 -0.17 0.03 -0.04 6.97 6.72 1jueA1 GLN 183 HE22 -0.20 0.25 0.21 -0.04 7.69 7.90 1jueA1 PHE 184 H -0.20 0.50 -0.21 -0.55 8.34 7.88 1jueA1 PHE 184 HA -0.35 0.23 0.97 -0.75 4.62 4.71 1jueA1 PHE 184 HB2 -0.30 0.02 0.07 -0.04 3.15 2.90 1jueA1 PHE 184 HB3 -1.32 0.01 0.01 -0.04 3.06 1.71 1jueA1 PHE 184 HD2 -0.09 0.04 -0.02 -0.04 7.28 7.17 1jueA1 PHE 184 HE2 0.06 -0.06 -0.10 -0.04 7.38 7.24 1jueA1 PHE 184 HZ 0.06 -0.04 -0.05 -0.04 7.32 7.25 1jueA1 PRO 185 HA -0.12 0.15 0.53 -0.51 4.44 4.49 1jueA1 PRO 185 HB2 -0.06 0.03 0.18 -0.04 2.28 2.39 1jueA1 PRO 185 HB3 -0.10 -0.01 0.09 -0.04 2.02 1.96 1jueA1 PRO 185 HG2 -0.34 0.04 0.03 -0.04 2.03 1.72 1jueA1 PRO 185 HG3 -0.09 0.05 0.09 -0.04 2.03 2.03 1jueA1 PRO 185 HD2 -0.94 0.05 0.17 -0.04 3.68 2.93 1jueA1 PRO 185 HD3 -0.21 0.15 0.16 -0.04 3.65 3.71 1jueA1 LEU 186 H -0.12 0.44 -0.61 -0.55 8.37 7.54 1jueA1 LEU 186 HA 0.16 0.03 0.48 -0.75 4.35 4.26 1jueA1 LEU 186 HB2 0.02 0.12 0.02 -0.04 1.64 1.76 1jueA1 LEU 186 HB3 0.03 -0.05 -0.09 -0.04 1.64 1.49 1jueA1 LEU 186 HG 0.16 -0.01 -0.07 -0.04 1.64 1.68 1jueA1 LEU 186 HD13 0.09 0.00 -0.02 -0.04 0.93 0.96 1jueA1 LEU 186 HD23 0.14 -0.01 -0.07 -0.04 0.89 0.91 1jueA1 THR 187 H 0.05 0.62 0.43 -0.55 8.28 8.82 1jueA1 THR 187 HA 0.01 0.22 0.69 -0.75 4.39 4.56 1jueA1 THR 187 HB 0.09 0.00 -0.03 -0.04 4.32 4.34 1jueA1 THR 187 HG23 -0.01 -0.02 -0.09 -0.04 1.22 1.06 1jueA1 TYR 188 H -0.09 0.25 0.25 -0.55 8.29 8.15 1jueA1 TYR 188 HA 0.08 0.30 0.47 -0.75 4.56 4.66 1jueA1 TYR 188 HB2 0.31 0.05 -0.17 -0.04 3.06 3.21 1jueA1 TYR 188 HB3 0.10 0.09 -0.41 -0.04 2.98 2.71 1jueA1 TYR 188 HD2 0.17 0.05 -0.57 -0.04 7.15 6.76 1jueA1 TYR 188 HE2 0.23 -0.01 -0.35 -0.04 6.85 6.68 1jueA1 VAL 189 H 0.32 0.66 0.32 -0.55 8.24 8.99 1jueA1 VAL 189 HA 0.03 0.09 0.94 -0.75 4.13 4.44 1jueA1 VAL 189 HB -0.00 0.10 0.08 -0.04 2.12 2.26 1jueA1 VAL 189 HG13 -0.26 -0.03 -0.19 -0.04 0.97 0.45 1jueA1 VAL 189 HG23 -0.14 0.00 -0.13 -0.04 0.95 0.64 1jueA1 ASN 190 H 0.15 0.75 0.30 -0.55 8.53 9.18 1jueA1 ASN 190 HA 0.17 0.27 1.00 -0.75 4.76 5.45 1jueA1 ASN 190 HB2 0.45 -0.01 -0.19 -0.04 2.88 3.09 1jueA1 ASN 190 HB3 0.19 -0.13 0.07 -0.04 2.79 2.88 1jueA1 ASN 190 HD21 0.00 -0.06 -0.26 -0.04 7.03 6.67 1jueA1 ASN 190 HD22 0.14 -0.01 -0.24 -0.04 7.74 7.59 1jueA1 SER 191 H 0.14 0.57 0.23 -0.55 8.46 8.85 1jueA1 SER 191 HA 0.14 0.11 0.88 -0.75 4.49 4.87 1jueA1 SER 191 HB2 0.25 0.03 0.01 -0.04 3.95 4.20 1jueA1 SER 191 HB3 0.27 -0.03 -0.05 -0.04 3.93 4.08 1jueA1 VAL 192 H 0.11 0.59 0.32 -0.55 8.24 8.71 1jueA1 VAL 192 HA 0.09 0.16 0.46 -0.75 4.13 4.09 1jueA1 VAL 192 HB 0.05 0.05 0.00 -0.04 2.12 2.18 1jueA1 VAL 192 HG13 0.13 0.02 -0.08 -0.04 0.97 1.00 1jueA1 VAL 192 HG23 0.09 0.02 -0.04 -0.04 0.95 0.99 1jueA1 ASN 193 H 0.02 0.51 0.22 -0.55 8.53 8.74 1jueA1 ASN 193 HA 0.03 -0.01 0.44 -0.75 4.76 4.48 1jueA1 ASN 193 HB2 -0.00 0.05 -0.18 -0.04 2.88 2.70 1jueA1 ASN 193 HB3 -0.01 0.13 -0.06 -0.04 2.79 2.80 1jueA1 ASN 193 HD21 0.00 -0.07 -0.21 -0.04 7.03 6.71 1jueA1 ASN 193 HD22 -0.01 -0.01 -0.27 -0.04 7.74 7.40 1jueA1 SER 194 H 0.04 0.01 0.04 -0.55 8.46 8.00 1jueA1 SER 194 HA 0.06 0.08 0.32 -0.75 4.49 4.20 1jueA1 SER 194 HB2 0.04 -0.03 -0.08 -0.04 3.95 3.84 1jueA1 SER 194 HB3 0.04 0.04 -0.13 -0.04 3.93 3.85 1jueA1 ILE 195 H 0.08 0.44 0.30 -0.55 8.25 8.53 1jueA1 ILE 195 HA 0.19 0.10 0.63 -0.75 4.18 4.35 1jueA1 ILE 195 HB 0.07 -0.07 0.23 -0.04 1.89 2.08 1jueA1 ILE 195 HG12 0.31 0.06 0.06 -0.04 1.49 1.88 1jueA1 ILE 195 HG13 0.16 -0.03 0.08 -0.04 1.21 1.37 1jueA1 ILE 195 HG23 0.08 0.02 -0.10 -0.04 0.93 0.89 1jueA1 ILE 195 HD13 0.18 -0.01 -0.01 -0.04 0.88 1.00 1jueA1 GLY 196 H 0.16 0.17 0.18 -0.55 8.43 8.39 1jueA1 GLY 196 HA2 0.07 -0.08 0.33 -0.51 4.01 3.82 1jueA1 GLY 196 HA3 0.11 0.05 0.31 -0.51 4.01 3.97 1jueA1 ASN 197 H 0.08 0.06 -0.03 -0.55 8.53 8.10 1jueA1 ASN 197 HA 0.15 0.01 0.26 -0.75 4.76 4.43 1jueA1 ASN 197 HB2 0.13 0.04 -0.22 -0.04 2.88 2.79 1jueA1 ASN 197 HB3 0.32 0.02 0.14 -0.04 2.79 3.23 1jueA1 ASN 197 HD21 0.06 0.03 -0.02 -0.04 7.03 7.06 1jueA1 ASN 197 HD22 0.09 -0.04 -0.14 -0.04 7.74 7.61 1jueA1 GLY 198 H 0.00 0.55 0.11 -0.55 8.43 8.54 1jueA1 GLY 198 HA2 -0.09 0.15 0.71 -0.51 4.01 4.28 1jueA1 GLY 198 HA3 -0.10 -0.04 0.29 -0.51 4.01 3.65 1jueA1 LEU 199 H -0.18 0.20 0.15 -0.55 8.37 7.99 1jueA1 LEU 199 HA -0.26 0.26 0.89 -0.75 4.35 4.49 1jueA1 LEU 199 HB2 -0.76 0.06 -0.26 -0.04 1.64 0.64 1jueA1 LEU 199 HB3 -0.31 -0.05 0.01 -0.04 1.64 1.24 1jueA1 LEU 199 HG -0.25 -0.05 -0.27 -0.04 1.64 1.04 1jueA1 LEU 199 HD13 -0.52 0.04 -0.11 -0.04 0.93 0.30 1jueA1 LEU 199 HD23 -0.35 -0.00 -0.10 -0.04 0.89 0.39 1jueA1 PHE 200 H -0.02 0.33 0.16 -0.55 8.34 8.25 1jueA1 PHE 200 HA -0.10 0.18 0.89 -0.75 4.62 4.83 1jueA1 PHE 200 HB2 -0.11 -0.02 -0.14 -0.04 3.15 2.85 1jueA1 PHE 200 HB3 -0.08 -0.03 -0.02 -0.04 3.06 2.88 1jueA1 PHE 200 HD2 -0.03 -0.01 -0.18 -0.04 7.28 7.02 1jueA1 PHE 200 HE2 0.03 -0.03 -0.06 -0.04 7.38 7.28 1jueA1 PHE 200 HZ 0.01 -0.03 0.02 -0.04 7.32 7.28 1jueA1 ILE 201 H -0.93 0.20 0.10 -0.55 8.25 7.07 1jueA1 ILE 201 HA -0.14 0.27 0.96 -0.75 4.18 4.52 1jueA1 ILE 201 HB -0.27 -0.04 -0.07 -0.04 1.89 1.47 1jueA1 ILE 201 HG12 -0.13 0.08 -0.32 -0.04 1.49 1.08 1jueA1 ILE 201 HG13 -0.21 -0.14 -0.57 -0.04 1.21 0.25 1jueA1 ILE 201 HG23 -0.11 0.00 -0.44 -0.04 0.93 0.34 1jueA1 ILE 201 HD13 -0.12 0.01 -0.16 -0.04 0.88 0.56 1jueA1 ASP 202 H -0.06 0.83 0.19 -0.55 8.40 8.81 1jueA1 ASP 202 HA -0.01 0.12 0.70 -0.75 4.63 4.68 1jueA1 ASP 202 HB2 0.06 0.08 0.03 -0.04 2.71 2.83 1jueA1 ASP 202 HB3 0.01 0.03 0.19 -0.04 2.70 2.88 1jueA1 PRO 203 HA -0.06 0.11 0.39 -0.51 4.44 4.36 1jueA1 PRO 203 HB2 -0.04 0.06 -0.01 -0.04 2.28 2.25 1jueA1 PRO 203 HB3 -0.07 0.05 0.07 -0.04 2.02 2.02 1jueA1 PRO 203 HG2 -0.02 -0.04 0.09 -0.04 2.03 2.02 1jueA1 PRO 203 HG3 -0.04 0.07 0.08 -0.04 2.03 2.09 1jueA1 PRO 203 HD2 -0.03 0.05 0.29 -0.04 3.68 3.95 1jueA1 PRO 203 HD3 -0.15 0.32 0.17 -0.04 3.65 3.96 1jueA1 GLU 204 H -0.01 0.07 -0.18 -0.55 8.60 7.93 1jueA1 GLU 204 HA -0.01 0.13 0.45 -0.75 4.29 4.11 1jueA1 GLU 204 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 1jueA1 GLU 204 HB3 0.00 -0.05 0.06 -0.04 1.99 1.96 1jueA1 GLU 204 HG2 0.00 -0.01 -0.02 -0.04 2.34 2.28 1jueA1 GLU 204 HG3 0.00 0.04 -0.16 -0.04 2.34 2.18 1jueA1 ALA 205 H -0.00 0.02 -0.15 -0.55 8.40 7.73 1jueA1 ALA 205 HA -0.00 0.14 0.53 -0.75 4.34 4.25 1jueA1 ALA 205 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 1jueA1 GLU 206 H -0.02 0.12 -0.52 -0.55 8.60 7.64 1jueA1 GLU 206 HA -0.03 -0.02 0.23 -0.75 4.29 3.71 1jueA1 GLU 206 HB2 -0.01 0.17 -0.13 -0.04 2.09 2.08 1jueA1 GLU 206 HB3 -0.02 -0.08 0.19 -0.04 1.99 2.05 1jueA1 GLU 206 HG2 -0.02 -0.04 0.02 -0.04 2.34 2.26 1jueA1 GLU 206 HG3 -0.02 0.15 -0.21 -0.04 2.34 2.23 1jueA1 SER 207 H -0.02 0.20 -0.10 -0.55 8.46 7.99 1jueA1 SER 207 HA -0.01 0.16 0.76 -0.75 4.49 4.65 1jueA1 SER 207 HB2 0.01 -0.05 0.09 -0.04 3.95 3.95 1jueA1 SER 207 HB3 0.00 0.00 -0.25 -0.04 3.93 3.64 1jueA1 VAL 208 H 0.00 0.13 0.11 -0.55 8.24 7.94 1jueA1 VAL 208 HA -0.02 0.20 0.61 -0.75 4.13 4.17 1jueA1 VAL 208 HB 0.00 -0.06 0.22 -0.04 2.12 2.24 1jueA1 VAL 208 HG13 -0.01 0.08 0.03 -0.04 0.97 1.04 1jueA1 VAL 208 HG23 0.03 -0.00 -0.21 -0.04 0.95 0.73 1jueA1 VAL 209 H 0.05 0.20 0.18 -0.55 8.24 8.12 1jueA1 VAL 209 HA 0.04 0.27 0.96 -0.75 4.13 4.65 1jueA1 VAL 209 HB 0.04 -0.03 0.03 -0.04 2.12 2.13 1jueA1 VAL 209 HG13 0.20 0.00 -0.24 -0.04 0.97 0.89 1jueA1 VAL 209 HG23 0.09 0.02 -0.15 -0.04 0.95 0.87 1jueA1 ILE 210 H 0.03 0.15 0.02 -0.55 8.25 7.90 1jueA1 ILE 210 HA 0.02 0.21 0.75 -0.75 4.18 4.40 1jueA1 ILE 210 HB 0.02 0.09 -0.04 -0.04 1.89 1.92 1jueA1 ILE 210 HG12 0.01 -0.05 -0.10 -0.04 1.49 1.31 1jueA1 ILE 210 HG13 0.04 0.04 -0.28 -0.04 1.21 0.96 1jueA1 ILE 210 HG23 -0.03 -0.06 -0.52 -0.04 0.93 0.29 1jueA1 ILE 210 HD13 0.02 -0.01 -0.59 -0.04 0.88 0.26 1jueA1 LYS 211 H 0.03 0.72 0.14 -0.55 8.42 8.76 1jueA1 LYS 211 HA 0.03 0.03 0.44 -0.75 4.32 4.06 1jueA1 LYS 211 HB2 0.02 0.00 -0.15 -0.04 1.87 1.71 1jueA1 LYS 211 HB3 0.03 0.15 -0.31 -0.04 1.79 1.61 1jueA1 LYS 211 HG2 0.02 0.02 -0.16 -0.04 1.46 1.30 1jueA1 LYS 211 HG3 0.02 -0.07 -0.38 -0.04 1.46 1.00 1jueA1 LYS 211 HD2 0.02 -0.04 0.03 -0.04 1.69 1.66 1jueA1 LYS 211 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 1jueA1 LYS 211 HE2 0.01 0.01 -0.03 -0.04 2.99 2.94 1jueA1 LYS 211 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.86 1jueA1 PRO 212 HA 0.03 0.04 0.56 -0.51 4.44 4.55 1jueA1 PRO 212 HB2 0.03 0.02 0.05 -0.04 2.28 2.34 1jueA1 PRO 212 HB3 0.03 0.01 0.15 -0.04 2.02 2.17 1jueA1 PRO 212 HG2 0.04 -0.04 0.03 -0.04 2.03 2.02 1jueA1 PRO 212 HG3 0.03 0.21 0.12 -0.04 2.03 2.35 1jueA1 PRO 212 HD2 0.03 0.03 0.14 -0.04 3.68 3.84 1jueA1 PRO 212 HD3 0.03 0.40 0.06 -0.04 3.65 4.10 1jueA1 LYS 213 H 0.02 0.11 0.18 -0.55 8.42 8.18 1jueA1 LYS 213 HA 0.01 0.01 0.36 -0.75 4.32 3.94 1jueA1 LYS 213 HB2 0.08 0.26 -0.18 -0.04 1.87 1.99 1jueA1 LYS 213 HB3 0.03 -0.02 0.20 -0.04 1.79 1.96 1jueA1 LYS 213 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.41 1jueA1 LYS 213 HG3 0.02 -0.05 0.01 -0.04 1.46 1.40 1jueA1 LYS 213 HD2 0.02 -0.07 -0.20 -0.04 1.69 1.40 1jueA1 LYS 213 HD3 0.04 0.06 -0.06 -0.04 1.68 1.68 1jueA1 LYS 213 HE2 0.07 0.06 -0.02 -0.04 2.99 3.06 1jueA1 LYS 213 HE3 -0.01 -0.06 -0.05 -0.04 2.99 2.82 1jueA1 ASP 214 H 0.05 0.14 -0.18 -0.55 8.40 7.86 1jueA1 ASP 214 HA 0.08 0.06 0.27 -0.75 4.63 4.28 1jueA1 ASP 214 HB2 0.10 0.10 -0.16 -0.04 2.71 2.71 1jueA1 ASP 214 HB3 0.14 -0.00 0.20 -0.04 2.70 3.00 1jueA1 GLY 215 H 0.11 0.50 -0.53 -0.55 8.43 7.96 1jueA1 GLY 215 HA2 0.05 0.04 0.26 -0.51 4.01 3.85 1jueA1 GLY 215 HA3 0.04 -0.00 0.64 -0.51 4.01 4.18 1jueA1 PHE 216 H 0.44 0.54 -0.23 -0.55 8.34 8.54 1jueA1 PHE 216 HA -0.00 0.25 0.61 -0.75 4.62 4.72 1jueA1 PHE 216 HB2 -0.00 0.05 0.14 -0.04 3.15 3.30 1jueA1 PHE 216 HB3 -0.00 -0.11 -0.04 -0.04 3.06 2.87 1jueA1 PHE 216 HD2 -0.01 0.11 -0.10 -0.04 7.28 7.25 1jueA1 PHE 216 HE2 -0.02 -0.00 -0.03 -0.04 7.38 7.29 1jueA1 PHE 216 HZ -0.02 -0.05 -0.04 -0.04 7.32 7.17 1jueA1 GLY 217 H 0.01 0.64 0.29 -0.55 8.43 8.83 1jueA1 GLY 217 HA2 0.06 0.12 0.70 -0.51 4.01 4.39 1jueA1 GLY 217 HA3 0.02 -0.01 0.14 -0.51 4.01 3.65 1jueA1 GLY 218 H 0.03 0.51 0.33 -0.55 8.43 8.76 1jueA1 GLY 218 HA2 0.03 0.17 0.54 -0.51 4.01 4.24 1jueA1 GLY 218 HA3 0.03 -0.07 0.30 -0.51 4.01 3.76 1jueA1 ILE 219 H 0.01 0.70 0.33 -0.55 8.25 8.75 1jueA1 ILE 219 HA -0.04 0.33 1.03 -0.75 4.18 4.75 1jueA1 ILE 219 HB -0.03 -0.04 0.19 -0.04 1.89 1.97 1jueA1 ILE 219 HG12 -0.07 0.10 0.06 -0.04 1.49 1.54 1jueA1 ILE 219 HG13 -0.18 -0.01 0.01 -0.04 1.21 0.99 1jueA1 ILE 219 HG23 -0.20 -0.01 -0.05 -0.04 0.93 0.63 1jueA1 ILE 219 HD13 -0.15 -0.01 -0.20 -0.04 0.88 0.48 1jueA1 GLY 220 H 0.05 0.54 0.35 -0.55 8.43 8.82 1jueA1 GLY 220 HA2 0.09 0.20 0.87 -0.51 4.01 4.66 1jueA1 GLY 220 HA3 0.07 -0.04 0.33 -0.51 4.01 3.85 1jueA1 GLY 221 H 0.08 0.00 0.24 -0.55 8.43 8.20 1jueA1 GLY 221 HA2 0.05 -0.03 0.37 -0.51 4.01 3.89 1jueA1 GLY 221 HA3 0.06 0.20 0.92 -0.51 4.01 4.67 1jueA1 ALA 222 H -0.03 0.25 0.14 -0.55 8.40 8.21 1jueA1 ALA 222 HA 0.02 0.03 0.44 -0.75 4.34 4.07 1jueA1 ALA 222 HB3 -0.09 0.05 0.15 -0.04 1.41 1.47 1jueA1 TYR 223 H 0.02 0.36 -0.17 -0.55 8.29 7.94 1jueA1 TYR 223 HA 0.04 0.07 0.35 -0.75 4.56 4.26 1jueA1 TYR 223 HB2 0.03 -0.05 -0.11 -0.04 3.06 2.89 1jueA1 TYR 223 HB3 0.04 0.03 -0.09 -0.04 2.98 2.92 1jueA1 TYR 223 HD2 0.01 0.07 -0.01 -0.04 7.15 7.19 1jueA1 TYR 223 HE2 -0.01 -0.02 -0.13 -0.04 6.85 6.65 1jueA1 ILE 224 H 0.17 0.27 -0.42 -0.55 8.25 7.72 1jueA1 ILE 224 HA 0.15 0.27 0.93 -0.75 4.18 4.78 1jueA1 ILE 224 HB 0.13 0.02 0.12 -0.04 1.89 2.12 1jueA1 ILE 224 HG12 0.12 0.02 -0.00 -0.04 1.49 1.59 1jueA1 ILE 224 HG13 0.12 0.02 -0.39 -0.04 1.21 0.92 1jueA1 ILE 224 HG23 0.13 0.04 -0.17 -0.04 0.93 0.89 1jueA1 ILE 224 HD13 0.10 0.02 0.07 -0.04 0.88 1.02 1jueA1 LYS 225 H 0.09 0.37 -0.16 -0.55 8.42 8.17 1jueA1 LYS 225 HA 0.11 0.07 0.20 -0.75 4.32 3.95 1jueA1 LYS 225 HB2 0.08 -0.06 0.15 -0.04 1.87 1.99 1jueA1 LYS 225 HB3 0.05 0.08 0.08 -0.04 1.79 1.97 1jueA1 LYS 225 HG2 0.01 -0.02 -0.10 -0.04 1.46 1.30 1jueA1 LYS 225 HG3 0.11 0.12 0.05 -0.04 1.46 1.70 1jueA1 LYS 225 HD2 0.08 -0.02 0.01 -0.04 1.69 1.72 1jueA1 LYS 225 HD3 0.08 0.07 0.08 -0.04 1.68 1.86 1jueA1 LYS 225 HE2 0.04 0.02 0.02 -0.04 2.99 3.02 1jueA1 LYS 225 HE3 0.02 0.03 -0.06 -0.04 2.99 2.95 1jueA1 PRO 226 HA 0.02 0.08 0.43 -0.51 4.44 4.46 1jueA1 PRO 226 HB2 0.08 0.03 0.02 -0.04 2.28 2.37 1jueA1 PRO 226 HB3 0.05 0.05 0.05 -0.04 2.02 2.14 1jueA1 PRO 226 HG2 0.06 0.08 0.05 -0.04 2.03 2.18 1jueA1 PRO 226 HG3 0.04 0.03 0.04 -0.04 2.03 2.10 1jueA1 PRO 226 HD2 0.09 0.20 -0.11 -0.04 3.68 3.82 1jueA1 PRO 226 HD3 0.06 0.11 0.09 -0.04 3.65 3.86 1jueA1 THR 227 H 0.10 0.18 -0.29 -0.55 8.28 7.72 1jueA1 THR 227 HA 0.08 0.08 0.47 -0.75 4.39 4.26 1jueA1 THR 227 HB 0.14 0.08 0.13 -0.04 4.32 4.62 1jueA1 THR 227 HG23 -0.05 0.01 -0.09 -0.04 1.22 1.04 1jueA1 ALA 228 H 0.09 0.60 -0.01 -0.55 8.40 8.53 1jueA1 ALA 228 HA 0.12 0.00 0.42 -0.75 4.34 4.13 1jueA1 ALA 228 HB3 0.19 0.02 0.09 -0.04 1.41 1.67 1jueA1 LEU 229 H -0.04 0.71 -0.04 -0.55 8.37 8.45 1jueA1 LEU 229 HA -0.27 0.01 0.38 -0.75 4.35 3.72 1jueA1 LEU 229 HB2 -0.08 0.08 0.10 -0.04 1.64 1.70 1jueA1 LEU 229 HB3 -0.14 0.01 -0.03 -0.04 1.64 1.45 1jueA1 LEU 229 HG -0.23 0.07 0.03 -0.04 1.64 1.47 1jueA1 LEU 229 HD13 -0.06 -0.02 -0.09 -0.04 0.93 0.72 1jueA1 LEU 229 HD23 -0.56 0.01 -0.16 -0.04 0.89 0.14 1jueA1 ALA 230 H -0.01 0.42 -0.28 -0.55 8.40 7.99 1jueA1 ALA 230 HA -0.07 0.03 0.39 -0.75 4.34 3.94 1jueA1 ALA 230 HB3 0.01 0.03 0.12 -0.04 1.41 1.53 1jueA1 ASN 231 H 0.06 0.52 -0.16 -0.55 8.53 8.41 1jueA1 ASN 231 HA -0.01 -0.02 0.44 -0.75 4.76 4.41 1jueA1 ASN 231 HB2 0.17 0.15 0.18 -0.04 2.88 3.33 1jueA1 ASN 231 HB3 0.37 -0.04 -0.03 -0.04 2.79 3.06 1jueA1 ASN 231 HD21 -0.09 0.08 0.14 -0.04 7.03 7.12 1jueA1 ASN 231 HD22 0.08 0.60 0.20 -0.04 7.74 8.58 1jueA1 VAL 232 H 0.08 0.56 -0.10 -0.55 8.24 8.23 1jueA1 VAL 232 HA 0.21 0.01 0.39 -0.75 4.13 3.97 1jueA1 VAL 232 HB 0.02 0.08 0.16 -0.04 2.12 2.33 1jueA1 VAL 232 HG13 0.05 0.02 -0.25 -0.04 0.97 0.74 1jueA1 VAL 232 HG23 0.26 0.00 0.05 -0.04 0.95 1.22 1jueA1 ARG 233 H -0.04 0.58 -0.10 -0.55 8.46 8.34 1jueA1 ARG 233 HA 0.02 0.27 0.46 -0.75 4.34 4.33 1jueA1 ARG 233 HB2 -0.07 -0.02 0.14 -0.04 1.90 1.91 1jueA1 ARG 233 HB3 -0.09 -0.02 0.14 -0.04 1.80 1.79 1jueA1 ARG 233 HG2 -0.05 -0.08 -0.02 -0.04 1.67 1.47 1jueA1 ARG 233 HG3 -0.04 -0.05 -0.17 -0.04 1.67 1.37 1jueA1 ARG 233 HD2 0.06 0.15 0.22 -0.04 3.22 3.61 1jueA1 ARG 233 HD3 -0.05 -0.07 0.13 -0.04 3.22 3.19 1jueA1 ALA 234 H -0.29 0.69 -0.05 -0.55 8.40 8.20 1jueA1 ALA 234 HA -0.31 0.02 0.38 -0.75 4.34 3.67 1jueA1 ALA 234 HB3 -1.31 -0.03 0.07 -0.04 1.41 0.10 1jueA1 PHE 235 H -0.05 0.49 -0.25 -0.55 8.34 7.98 1jueA1 PHE 235 HA 0.03 0.02 0.57 -0.75 4.62 4.48 1jueA1 PHE 235 HB2 0.11 0.17 0.12 -0.04 3.15 3.51 1jueA1 PHE 235 HB3 0.12 0.01 -0.03 -0.04 3.06 3.13 1jueA1 PHE 235 HD2 0.19 0.07 -0.01 -0.04 7.28 7.48 1jueA1 PHE 235 HE2 0.33 -0.04 -0.07 -0.04 7.38 7.55 1jueA1 PHE 235 HZ 0.14 -0.05 -0.05 -0.04 7.32 7.32 1jueA1 TYR 236 H 0.22 0.43 -0.17 -0.55 8.29 8.23 1jueA1 TYR 236 HA 0.08 0.04 0.39 -0.75 4.56 4.32 1jueA1 TYR 236 HB2 0.03 -0.02 0.15 -0.04 3.06 3.18 1jueA1 TYR 236 HB3 -0.02 0.12 0.26 -0.04 2.98 3.29 1jueA1 TYR 236 HD2 0.01 -0.02 0.07 -0.04 7.15 7.16 1jueA1 TYR 236 HE2 0.04 0.03 0.06 -0.04 6.85 6.93 1jueA1 THR 237 H 0.02 0.34 -0.26 -0.55 8.28 7.84 1jueA1 THR 237 HA -0.19 0.17 0.66 -0.75 4.39 4.28 1jueA1 THR 237 HB -0.06 -0.09 0.15 -0.04 4.32 4.29 1jueA1 THR 237 HG23 0.02 0.03 0.03 -0.04 1.22 1.26 1jueA1 ARG 238 H 0.02 0.27 -0.49 -0.55 8.46 7.70 1jueA1 ARG 238 HA -0.02 0.15 0.99 -0.75 4.34 4.71 1jueA1 ARG 238 HB2 0.09 0.03 0.11 -0.04 1.90 2.09 1jueA1 ARG 238 HB3 0.05 -0.12 0.01 -0.04 1.80 1.70 1jueA1 ARG 238 HG2 -0.02 -0.05 -0.08 -0.04 1.67 1.48 1jueA1 ARG 238 HG3 -0.06 0.07 -0.22 -0.04 1.67 1.42 1jueA1 ARG 238 HD2 -0.13 0.05 -0.16 -0.04 3.22 2.94 1jueA1 ARG 238 HD3 0.01 -0.03 -0.29 -0.04 3.22 2.87 1jueA1 LEU 239 H 0.09 0.68 0.18 -0.55 8.37 8.77 1jueA1 LEU 239 HA 0.06 -0.04 0.59 -0.75 4.35 4.21 1jueA1 LEU 239 HB2 0.09 0.13 0.06 -0.04 1.64 1.87 1jueA1 LEU 239 HB3 0.06 0.05 0.05 -0.04 1.64 1.76 1jueA1 LEU 239 HG 0.30 -0.00 0.10 -0.04 1.64 1.99 1jueA1 LEU 239 HD13 0.04 -0.02 -0.13 -0.04 0.93 0.78 1jueA1 LEU 239 HD23 0.05 -0.03 -0.02 -0.04 0.89 0.85 1jueA1 LYS 240 H 0.00 0.04 0.20 -0.55 8.42 8.11 1jueA1 LYS 240 HA -0.03 0.11 0.47 -0.75 4.32 4.13 1jueA1 LYS 240 HB2 -0.03 -0.04 0.13 -0.04 1.87 1.89 1jueA1 LYS 240 HB3 -0.03 0.04 0.17 -0.04 1.79 1.93 1jueA1 LYS 240 HG2 -0.01 -0.02 0.17 -0.04 1.46 1.56 1jueA1 LYS 240 HG3 -0.01 -0.19 -0.04 -0.04 1.46 1.17 1jueA1 LYS 240 HD2 -0.04 -0.08 0.04 -0.04 1.69 1.57 1jueA1 LYS 240 HD3 -0.05 0.11 0.14 -0.04 1.68 1.84 1jueA1 LYS 240 HE2 -0.04 -0.01 0.09 -0.04 2.99 2.98 1jueA1 LYS 240 HE3 -0.04 -0.08 -0.01 -0.04 2.99 2.82 1jueA1 PRO 241 HA 0.00 0.20 0.34 -0.51 4.44 4.47 1jueA1 PRO 241 HB2 -0.00 -0.01 -0.01 -0.04 2.28 2.22 1jueA1 PRO 241 HB3 -0.02 0.06 0.11 -0.04 2.02 2.13 1jueA1 PRO 241 HG2 -0.02 -0.02 0.04 -0.04 2.03 1.99 1jueA1 PRO 241 HG3 -0.02 0.01 0.07 -0.04 2.03 2.05 1jueA1 PRO 241 HD2 -0.03 0.03 0.23 -0.04 3.68 3.87 1jueA1 PRO 241 HD3 -0.04 0.19 0.20 -0.04 3.65 3.96 1jueA1 GLU 242 H -0.01 0.02 -0.44 -0.55 8.60 7.62 1jueA1 GLU 242 HA -0.01 0.01 0.37 -0.75 4.29 3.90 1jueA1 GLU 242 HB2 -0.02 0.02 -0.01 -0.04 2.09 2.04 1jueA1 GLU 242 HB3 -0.02 0.06 0.01 -0.04 1.99 1.99 1jueA1 GLU 242 HG2 -0.03 0.02 -0.00 -0.04 2.34 2.28 1jueA1 GLU 242 HG3 -0.02 -0.02 0.01 -0.04 2.34 2.27 1jueA1 ILE 243 H 0.02 0.44 -0.34 -0.55 8.25 7.82 1jueA1 ILE 243 HA 0.04 0.26 0.69 -0.75 4.18 4.41 1jueA1 ILE 243 HB 0.04 0.02 0.08 -0.04 1.89 1.99 1jueA1 ILE 243 HG12 0.01 0.22 -0.17 -0.04 1.49 1.52 1jueA1 ILE 243 HG13 -0.00 -0.10 -0.10 -0.04 1.21 0.97 1jueA1 ILE 243 HG23 0.06 -0.03 -0.32 -0.04 0.93 0.61 1jueA1 ILE 243 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.74 1jueA1 GLN 244 H 0.08 0.47 0.25 -0.55 8.47 8.72 1jueA1 GLN 244 HA 0.19 0.22 0.63 -0.75 4.36 4.64 1jueA1 GLN 244 HB2 0.04 -0.02 0.15 -0.04 2.15 2.28 1jueA1 GLN 244 HB3 0.33 -0.12 0.19 -0.04 2.02 2.38 1jueA1 GLN 244 HG2 0.11 0.07 0.05 -0.04 2.40 2.58 1jueA1 GLN 244 HG3 0.02 0.16 -0.03 -0.04 2.39 2.50 1jueA1 GLN 244 HE21 0.05 0.03 0.09 -0.04 6.97 7.10 1jueA1 GLN 244 HE22 0.06 0.07 0.07 -0.04 7.69 7.85 1jueA1 ILE 245 H 0.28 0.22 0.25 -0.55 8.25 8.44 1jueA1 ILE 245 HA 0.26 0.25 1.20 -0.75 4.18 5.13 1jueA1 ILE 245 HB 0.18 0.09 0.00 -0.04 1.89 2.13 1jueA1 ILE 245 HG12 0.19 -0.04 -0.13 -0.04 1.49 1.47 1jueA1 ILE 245 HG13 0.23 0.05 -0.50 -0.04 1.21 0.95 1jueA1 ILE 245 HG23 0.15 -0.03 -0.20 -0.04 0.93 0.81 1jueA1 ILE 245 HD13 0.30 0.04 -0.17 -0.04 0.88 1.00 1jueA1 ILE 246 H 0.15 0.67 0.38 -0.55 8.25 8.90 1jueA1 ILE 246 HA -0.20 0.14 0.94 -0.75 4.18 4.30 1jueA1 ILE 246 HB -0.02 -0.09 0.02 -0.04 1.89 1.76 1jueA1 ILE 246 HG12 -0.77 0.02 -0.17 -0.04 1.49 0.53 1jueA1 ILE 246 HG13 -0.39 0.02 -0.31 -0.04 1.21 0.49 1jueA1 ILE 246 HG23 -0.24 -0.02 -0.44 -0.04 0.93 0.19 1jueA1 ILE 246 HD13 -0.64 -0.01 -0.27 -0.04 0.88 -0.08 1jueA1 GLY 247 H -0.12 0.70 0.27 -0.55 8.43 8.74 1jueA1 GLY 247 HA2 0.08 0.30 0.88 -0.51 4.01 4.76 1jueA1 GLY 247 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 1jueA1 THR 248 H 0.05 0.80 0.46 -0.55 8.28 9.04 1jueA1 THR 248 HA -0.14 0.15 0.89 -0.75 4.39 4.54 1jueA1 THR 248 HB 0.03 0.07 -0.24 -0.04 4.32 4.15 1jueA1 THR 248 HG23 0.01 -0.03 -0.18 -0.04 1.22 0.98 1jueA1 GLY 249 H -0.02 0.08 0.08 -0.55 8.43 8.03 1jueA1 GLY 249 HA2 0.09 -0.16 0.39 -0.51 4.01 3.82 1jueA1 GLY 249 HA3 0.14 0.33 0.96 -0.51 4.01 4.93 1jueA1 GLY 250 H 0.08 -0.07 0.17 -0.55 8.43 8.07 1jueA1 GLY 250 HA2 0.07 -0.14 0.11 -0.51 4.01 3.54 1jueA1 GLY 250 HA3 0.11 0.17 0.31 -0.51 4.01 4.08 1jueA1 ILE 251 H 0.06 -0.04 -0.24 -0.55 8.25 7.47 1jueA1 ILE 251 HA 0.11 0.12 0.60 -0.75 4.18 4.25 1jueA1 ILE 251 HB 0.03 -0.06 0.03 -0.04 1.89 1.85 1jueA1 ILE 251 HG12 0.12 0.09 -0.29 -0.04 1.49 1.37 1jueA1 ILE 251 HG13 -0.04 -0.07 -0.30 -0.04 1.21 0.76 1jueA1 ILE 251 HG23 0.14 0.01 -0.32 -0.04 0.93 0.73 1jueA1 ILE 251 HD13 -0.34 0.08 -0.15 -0.04 0.88 0.43 1jueA1 GLU 252 H 0.05 0.01 0.22 -0.55 8.60 8.33 1jueA1 GLU 252 HA -0.04 0.15 0.82 -0.75 4.29 4.47 1jueA1 GLU 252 HB2 -0.00 -0.08 -0.18 -0.04 2.09 1.78 1jueA1 GLU 252 HB3 0.00 0.02 0.02 -0.04 1.99 2.00 1jueA1 GLU 252 HG2 -0.03 0.03 -0.22 -0.04 2.34 2.08 1jueA1 GLU 252 HG3 -0.04 -0.00 0.04 -0.04 2.34 2.29 1jueA1 THR 253 H 0.03 -0.05 0.23 -0.55 8.28 7.94 1jueA1 THR 253 HA -0.02 0.36 0.98 -0.75 4.39 4.96 1jueA1 THR 253 HB 0.00 0.03 0.17 -0.04 4.32 4.48 1jueA1 THR 253 HG23 -0.01 0.05 -0.08 -0.04 1.22 1.14 1jueA1 GLY 254 H 0.01 0.25 0.14 -0.55 8.43 8.29 1jueA1 GLY 254 HA2 0.14 0.15 0.39 -0.51 4.01 4.19 1jueA1 GLY 254 HA3 0.06 0.12 0.09 -0.51 4.01 3.78 1jueA1 GLN 255 H 0.04 0.04 -0.24 -0.55 8.47 7.77 1jueA1 GLN 255 HA 0.09 0.18 0.40 -0.75 4.36 4.28 1jueA1 GLN 255 HB2 0.00 0.07 0.06 -0.04 2.15 2.24 1jueA1 GLN 255 HB3 0.04 -0.10 0.05 -0.04 2.02 1.97 1jueA1 GLN 255 HG2 0.08 -0.01 -0.24 -0.04 2.40 2.20 1jueA1 GLN 255 HG3 0.05 0.07 0.01 -0.04 2.39 2.49 1jueA1 GLN 255 HE21 0.02 0.03 -0.03 -0.04 6.97 6.94 1jueA1 GLN 255 HE22 0.04 0.02 -0.06 -0.04 7.69 7.65 1jueA1 ASP 256 H 0.10 -0.00 -0.22 -0.55 8.40 7.72 1jueA1 ASP 256 HA 0.13 0.13 0.36 -0.75 4.63 4.49 1jueA1 ASP 256 HB2 0.12 -0.03 0.19 -0.04 2.71 2.95 1jueA1 ASP 256 HB3 0.16 0.14 0.05 -0.04 2.70 3.01 1jueA1 ALA 257 H 0.20 0.34 -0.26 -0.55 8.40 8.13 1jueA1 ALA 257 HA 0.21 0.02 0.33 -0.75 4.34 4.15 1jueA1 ALA 257 HB3 0.37 0.04 -0.01 -0.04 1.41 1.76 1jueA1 PHE 258 H 0.32 0.52 -0.16 -0.55 8.34 8.46 1jueA1 PHE 258 HA 0.19 0.05 0.34 -0.75 4.62 4.45 1jueA1 PHE 258 HB2 0.02 0.04 0.12 -0.04 3.15 3.29 1jueA1 PHE 258 HB3 0.02 0.09 0.15 -0.04 3.06 3.28 1jueA1 PHE 258 HD2 -0.21 -0.02 -0.08 -0.04 7.28 6.93 1jueA1 PHE 258 HE2 -0.75 0.02 -0.09 -0.04 7.38 6.52 1jueA1 PHE 258 HZ -0.09 0.06 -0.07 -0.04 7.32 7.19 1jueA1 GLU 259 H 0.20 0.45 -0.27 -0.55 8.60 8.43 1jueA1 GLU 259 HA -0.06 0.06 0.40 -0.75 4.29 3.93 1jueA1 GLU 259 HB2 0.06 0.09 0.14 -0.04 2.09 2.34 1jueA1 GLU 259 HB3 -0.03 -0.03 -0.03 -0.04 1.99 1.86 1jueA1 GLU 259 HG2 0.07 0.01 -0.00 -0.04 2.34 2.38 1jueA1 GLU 259 HG3 0.17 0.10 0.04 -0.04 2.34 2.61 1jueA1 HIS 260 H 0.17 0.42 -0.14 -0.55 8.41 8.31 1jueA1 HIS 260 HA -0.03 0.02 0.42 -0.75 4.63 4.28 1jueA1 HIS 260 HB2 0.02 0.10 0.13 -0.04 3.26 3.47 1jueA1 HIS 260 HB3 -0.03 -0.00 -0.07 -0.04 3.20 3.05 1jueA1 HIS 260 HD2 0.05 0.06 -0.12 -0.04 6.97 6.91 1jueA1 HIS 260 HE1 0.04 0.06 -0.25 -0.04 7.75 7.56 1jueA1 LEU 261 H 0.07 0.53 -0.18 -0.55 8.37 8.24 1jueA1 LEU 261 HA -0.07 0.22 0.44 -0.75 4.35 4.18 1jueA1 LEU 261 HB2 0.17 0.07 0.09 -0.04 1.64 1.94 1jueA1 LEU 261 HB3 -0.11 -0.00 -0.01 -0.04 1.64 1.48 1jueA1 LEU 261 HG 0.03 0.02 -0.05 -0.04 1.64 1.60 1jueA1 LEU 261 HD13 0.14 -0.04 -0.12 -0.04 0.93 0.86 1jueA1 LEU 261 HD23 -0.08 0.03 -0.13 -0.04 0.89 0.67 1jueA1 LEU 262 H -0.16 0.51 -0.18 -0.55 8.37 7.99 1jueA1 LEU 262 HA -0.17 0.17 0.43 -0.75 4.35 4.02 1jueA1 LEU 262 HB2 -0.38 0.17 0.15 -0.04 1.64 1.54 1jueA1 LEU 262 HB3 -0.17 0.04 0.02 -0.04 1.64 1.50 1jueA1 LEU 262 HG -0.10 -0.07 -0.11 -0.04 1.64 1.32 1jueA1 LEU 262 HD13 -0.18 0.06 -0.04 -0.04 0.93 0.74 1jueA1 LEU 262 HD23 -0.13 -0.03 -0.06 -0.04 0.89 0.64 1jueA1 CYS 263 H -0.17 0.30 -0.41 -0.55 8.50 7.67 1jueA1 CYS 263 HA -0.17 0.05 0.51 -0.75 4.58 4.22 1jueA1 CYS 263 HB2 -0.13 0.10 0.18 -0.04 2.97 3.08 1jueA1 CYS 263 HB3 -0.11 -0.07 -0.03 -0.04 2.97 2.71 1jueA1 GLY 264 H -0.40 0.24 -0.14 -0.55 8.43 7.58 1jueA1 GLY 264 HA2 -1.38 0.03 0.26 -0.51 4.01 2.41 1jueA1 GLY 264 HA3 -1.22 0.20 0.87 -0.51 4.01 3.34 1jueA1 ALA 265 H -0.14 0.28 0.13 -0.55 8.40 8.13 1jueA1 ALA 265 HA 0.05 0.03 0.38 -0.75 4.34 4.05 1jueA1 ALA 265 HB3 0.03 -0.04 -0.09 -0.04 1.41 1.27 1jueA1 THR 266 H 0.02 0.65 0.44 -0.55 8.28 8.84 1jueA1 THR 266 HA -0.02 0.17 0.88 -0.75 4.39 4.65 1jueA1 THR 266 HB 0.16 -0.04 0.22 -0.04 4.32 4.62 1jueA1 THR 266 HG23 0.07 -0.01 -0.07 -0.04 1.22 1.17 1jueA1 MET 267 H -0.33 0.20 0.33 -0.55 8.47 8.12 1jueA1 MET 267 HA -0.41 0.23 0.86 -0.75 4.52 4.44 1jueA1 MET 267 HB2 -0.81 -0.13 -0.02 -0.04 2.15 1.15 1jueA1 MET 267 HB3 -0.66 0.08 -0.03 -0.04 2.03 1.38 1jueA1 MET 267 HG2 -1.67 -0.05 -0.19 -0.04 2.63 0.68 1jueA1 MET 267 HG3 -1.47 -0.02 -0.18 -0.04 2.56 0.86 1jueA1 MET 267 HE3 -0.87 0.04 -0.18 -0.04 2.10 1.05 1jueA1 LEU 268 H -0.34 0.85 0.18 -0.55 8.37 8.52 1jueA1 LEU 268 HA -0.22 0.26 0.94 -0.75 4.35 4.58 1jueA1 LEU 268 HB2 -0.32 -0.08 -0.15 -0.04 1.64 1.05 1jueA1 LEU 268 HB3 -0.11 -0.06 -0.11 -0.04 1.64 1.32 1jueA1 LEU 268 HG -0.29 0.06 -0.57 -0.04 1.64 0.81 1jueA1 LEU 268 HD13 -0.36 -0.02 -0.15 -0.04 0.93 0.36 1jueA1 LEU 268 HD23 -0.12 0.01 -0.14 -0.04 0.89 0.61 1jueA1 GLN 269 H -0.14 0.65 0.23 -0.55 8.47 8.67 1jueA1 GLN 269 HA -0.00 0.34 0.86 -0.75 4.36 4.81 1jueA1 GLN 269 HB2 -0.06 -0.08 -0.15 -0.04 2.15 1.82 1jueA1 GLN 269 HB3 -0.03 -0.05 -0.45 -0.04 2.02 1.44 1jueA1 GLN 269 HG2 -0.21 0.13 -0.43 -0.04 2.40 1.85 1jueA1 GLN 269 HG3 -0.19 -0.01 -0.45 -0.04 2.39 1.70 1jueA1 GLN 269 HE21 -0.18 -0.08 -0.22 -0.04 6.97 6.45 1jueA1 GLN 269 HE22 -0.45 0.08 -0.28 -0.04 7.69 7.00 1jueA1 ILE 270 H 0.10 0.62 0.14 -0.55 8.25 8.55 1jueA1 ILE 270 HA 0.02 0.03 0.92 -0.75 4.18 4.39 1jueA1 ILE 270 HB -0.03 0.07 0.11 -0.04 1.89 1.99 1jueA1 ILE 270 HG12 0.06 -0.00 -0.26 -0.04 1.49 1.24 1jueA1 ILE 270 HG13 0.19 0.09 -0.29 -0.04 1.21 1.15 1jueA1 ILE 270 HG23 -0.09 -0.00 -0.14 -0.04 0.93 0.66 1jueA1 ILE 270 HD13 -0.19 0.01 -0.21 -0.04 0.88 0.44 1jueA1 GLY 271 H 0.03 0.04 0.09 -0.55 8.43 8.05 1jueA1 GLY 271 HA2 0.06 0.28 0.85 -0.51 4.01 4.69 1jueA1 GLY 271 HA3 0.06 0.05 0.33 -0.51 4.01 3.93 1jueA1 THR 272 H 0.06 0.09 0.12 -0.55 8.28 8.00 1jueA1 THR 272 HA 0.11 0.14 0.28 -0.75 4.39 4.17 1jueA1 THR 272 HB 0.05 -0.12 0.08 -0.04 4.32 4.29 1jueA1 THR 272 HG23 0.05 0.03 -0.27 -0.04 1.22 0.98 1jueA1 ALA 273 H 0.02 0.04 -0.18 -0.55 8.40 7.73 1jueA1 ALA 273 HA -0.00 0.11 0.37 -0.75 4.34 4.07 1jueA1 ALA 273 HB3 -0.05 0.03 0.06 -0.04 1.41 1.41 1jueA1 LEU 274 H -0.03 0.11 -0.45 -0.55 8.37 7.46 1jueA1 LEU 274 HA -0.17 0.10 0.41 -0.75 4.35 3.93 1jueA1 LEU 274 HB2 -0.19 -0.02 -0.05 -0.04 1.64 1.34 1jueA1 LEU 274 HB3 -0.01 0.16 -0.03 -0.04 1.64 1.72 1jueA1 LEU 274 HG -0.00 -0.03 -0.39 -0.04 1.64 1.17 1jueA1 LEU 274 HD13 -0.26 -0.01 -0.21 -0.04 0.93 0.40 1jueA1 LEU 274 HD23 0.12 0.03 -0.01 -0.04 0.89 0.99 1jueA1 HIS 275 H 0.11 0.42 -0.16 -0.55 8.41 8.24 1jueA1 HIS 275 HA -0.03 -0.01 0.35 -0.75 4.63 4.18 1jueA1 HIS 275 HB2 -0.04 -0.05 -0.00 -0.04 3.26 3.13 1jueA1 HIS 275 HB3 0.01 0.12 0.06 -0.04 3.20 3.35 1jueA1 HIS 275 HD2 -0.26 -0.03 -0.03 -0.04 6.97 6.60 1jueA1 HIS 275 HE1 -0.52 0.03 -0.04 -0.04 7.75 7.17 1jueA1 LYS 276 H 0.10 0.30 -0.29 -0.55 8.42 7.97 1jueA1 LYS 276 HA 0.10 0.09 0.54 -0.75 4.32 4.30 1jueA1 LYS 276 HB2 0.03 0.03 0.11 -0.04 1.87 1.99 1jueA1 LYS 276 HB3 0.03 0.00 0.00 -0.04 1.79 1.78 1jueA1 LYS 276 HG2 0.11 -0.02 -0.01 -0.04 1.46 1.50 1jueA1 LYS 276 HG3 0.11 0.06 0.01 -0.04 1.46 1.60 1jueA1 LYS 276 HD2 0.02 -0.07 -0.06 -0.04 1.69 1.54 1jueA1 LYS 276 HD3 0.02 0.03 -0.01 -0.04 1.68 1.67 1jueA1 LYS 276 HE2 0.03 -0.08 0.05 -0.04 2.99 2.95 1jueA1 LYS 276 HE3 0.04 -0.10 -0.02 -0.04 2.99 2.86 1jueA1 GLU 277 H -0.03 0.38 -0.02 -0.55 8.60 8.38 1jueA1 GLU 277 HA -0.03 0.16 0.78 -0.75 4.29 4.44 1jueA1 GLU 277 HB2 -0.06 -0.03 0.10 -0.04 2.09 2.05 1jueA1 GLU 277 HB3 -0.12 0.02 0.10 -0.04 1.99 1.95 1jueA1 GLU 277 HG2 -0.09 -0.06 -0.07 -0.04 2.34 2.08 1jueA1 GLU 277 HG3 -0.06 0.02 0.05 -0.04 2.34 2.31 1jueA1 GLY 278 H -0.07 0.57 0.05 -0.55 8.43 8.43 1jueA1 GLY 278 HA2 -0.07 0.08 0.35 -0.51 4.01 3.86 1jueA1 GLY 278 HA3 -0.05 0.15 0.69 -0.51 4.01 4.29 1jueA1 PRO 279 HA -0.05 0.02 0.39 -0.51 4.44 4.29 1jueA1 PRO 279 HB2 -0.05 0.07 0.01 -0.04 2.28 2.27 1jueA1 PRO 279 HB3 0.00 0.10 0.09 -0.04 2.02 2.17 1jueA1 PRO 279 HG2 -0.26 0.09 0.02 -0.04 2.03 1.83 1jueA1 PRO 279 HG3 -0.69 0.04 0.04 -0.04 2.03 1.38 1jueA1 PRO 279 HD2 -0.10 0.15 0.19 -0.04 3.68 3.88 1jueA1 PRO 279 HD3 -0.33 0.11 0.21 -0.04 3.65 3.60 1jueA1 ALA 280 H -0.08 0.22 -0.49 -0.55 8.40 7.51 1jueA1 ALA 280 HA -0.02 0.06 0.41 -0.75 4.34 4.04 1jueA1 ALA 280 HB3 -0.05 0.05 0.03 -0.04 1.41 1.41 1jueA1 ILE 281 H -0.22 0.54 -0.40 -0.55 8.25 7.62 1jueA1 ILE 281 HA -0.19 0.03 0.31 -0.75 4.18 3.58 1jueA1 ILE 281 HB -0.26 0.09 0.00 -0.04 1.89 1.69 1jueA1 ILE 281 HG12 -0.40 -0.04 -0.26 -0.04 1.49 0.74 1jueA1 ILE 281 HG13 -0.22 -0.00 0.02 -0.04 1.21 0.96 1jueA1 ILE 281 HG23 -0.84 0.01 -0.13 -0.04 0.93 -0.06 1jueA1 ILE 281 HD13 -0.21 0.01 -0.20 -0.04 0.88 0.45 1jueA1 PHE 282 H -0.33 0.40 -0.28 -0.55 8.34 7.57 1jueA1 PHE 282 HA -0.26 0.00 0.27 -0.75 4.62 3.88 1jueA1 PHE 282 HB2 -0.07 0.02 0.07 -0.04 3.15 3.13 1jueA1 PHE 282 HB3 -0.06 0.09 -0.28 -0.04 3.06 2.78 1jueA1 PHE 282 HD2 -0.09 0.08 -0.00 -0.04 7.28 7.23 1jueA1 PHE 282 HE2 -0.05 0.05 -0.14 -0.04 7.38 7.20 1jueA1 PHE 282 HZ -0.03 -0.03 -0.25 -0.04 7.32 6.97 1jueA1 ASP 283 H 0.03 0.24 -0.18 -0.55 8.40 7.94 1jueA1 ASP 283 HA 0.02 0.10 0.40 -0.75 4.63 4.40 1jueA1 ASP 283 HB2 0.02 -0.00 0.11 -0.04 2.71 2.80 1jueA1 ASP 283 HB3 -0.01 0.08 0.11 -0.04 2.70 2.84 1jueA1 ARG 284 H -0.08 0.35 -0.20 -0.55 8.46 7.98 1jueA1 ARG 284 HA -0.05 0.06 0.44 -0.75 4.34 4.04 1jueA1 ARG 284 HB2 -0.07 0.03 0.08 -0.04 1.90 1.90 1jueA1 ARG 284 HB3 -0.11 0.08 0.17 -0.04 1.80 1.89 1jueA1 ARG 284 HG2 -0.08 -0.06 -0.29 -0.04 1.67 1.20 1jueA1 ARG 284 HG3 -0.05 -0.01 0.01 -0.04 1.67 1.57 1jueA1 ARG 284 HD2 -0.05 -0.03 -0.02 -0.04 3.22 3.08 1jueA1 ARG 284 HD3 -0.06 0.03 -0.01 -0.04 3.22 3.14 1jueA1 ILE 285 H -0.20 0.76 0.01 -0.55 8.25 8.27 1jueA1 ILE 285 HA -0.12 -0.10 0.38 -0.75 4.18 3.59 1jueA1 ILE 285 HB -0.30 0.08 -0.03 -0.04 1.89 1.59 1jueA1 ILE 285 HG12 -0.24 0.02 -0.25 -0.04 1.49 0.98 1jueA1 ILE 285 HG13 -0.09 -0.22 -0.39 -0.04 1.21 0.46 1jueA1 ILE 285 HG23 -0.92 0.04 -0.15 -0.04 0.93 -0.13 1jueA1 ILE 285 HD13 -0.11 0.03 -0.41 -0.04 0.88 0.35 1jueA1 ILE 286 H -0.16 0.57 -0.26 -0.55 8.25 7.85 1jueA1 ILE 286 HA 0.18 0.01 0.43 -0.75 4.18 4.04 1jueA1 ILE 286 HB 0.03 0.12 0.16 -0.04 1.89 2.16 1jueA1 ILE 286 HG12 0.36 -0.08 0.03 -0.04 1.49 1.75 1jueA1 ILE 286 HG13 -0.06 0.02 0.06 -0.04 1.21 1.18 1jueA1 ILE 286 HG23 0.11 0.00 -0.12 -0.04 0.93 0.88 1jueA1 ILE 286 HD13 0.14 0.00 -0.09 -0.04 0.88 0.89 1jueA1 LYS 287 H -0.01 0.49 -0.16 -0.55 8.42 8.19 1jueA1 LYS 287 HA 0.03 0.05 0.44 -0.75 4.32 4.09 1jueA1 LYS 287 HB2 -0.01 0.13 0.21 -0.04 1.87 2.15 1jueA1 LYS 287 HB3 0.00 -0.06 0.04 -0.04 1.79 1.73 1jueA1 LYS 287 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 1jueA1 LYS 287 HG3 0.01 0.09 0.12 -0.04 1.46 1.64 1jueA1 LYS 287 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.62 1jueA1 LYS 287 HD3 -0.00 -0.05 0.01 -0.04 1.68 1.60 1jueA1 LYS 287 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1jueA1 LYS 287 HE3 0.01 0.02 0.02 -0.04 2.99 3.00 1jueA1 GLU 288 H -0.01 0.47 -0.14 -0.55 8.60 8.37 1jueA1 GLU 288 HA -0.01 0.07 0.47 -0.75 4.29 4.06 1jueA1 GLU 288 HB2 -0.01 0.07 0.23 -0.04 2.09 2.33 1jueA1 GLU 288 HB3 -0.01 -0.20 0.12 -0.04 1.99 1.86 1jueA1 GLU 288 HG2 -0.02 0.02 0.06 -0.04 2.34 2.36 1jueA1 GLU 288 HG3 -0.03 0.34 0.08 -0.04 2.34 2.69 1jueA1 LEU 289 H 0.08 0.64 -0.12 -0.55 8.37 8.43 1jueA1 LEU 289 HA 0.10 -0.02 0.46 -0.75 4.35 4.12 1jueA1 LEU 289 HB2 0.32 -0.08 0.14 -0.04 1.64 1.97 1jueA1 LEU 289 HB3 0.27 0.16 0.17 -0.04 1.64 2.20 1jueA1 LEU 289 HG 0.26 0.04 -0.23 -0.04 1.64 1.67 1jueA1 LEU 289 HD13 0.33 -0.01 0.00 -0.04 0.93 1.21 1jueA1 LEU 289 HD23 0.30 -0.00 -0.07 -0.04 0.89 1.07 1jueA1 GLU 290 H 0.09 0.59 -0.10 -0.55 8.60 8.64 1jueA1 GLU 290 HA 0.10 0.05 0.39 -0.75 4.29 4.08 1jueA1 GLU 290 HB2 0.05 0.06 0.12 -0.04 2.09 2.28 1jueA1 GLU 290 HB3 0.06 -0.01 0.04 -0.04 1.99 2.04 1jueA1 GLU 290 HG2 0.12 -0.03 -0.00 -0.04 2.34 2.38 1jueA1 GLU 290 HG3 0.11 0.33 0.10 -0.04 2.34 2.84 1jueA1 GLU 291 H 0.01 0.44 -0.30 -0.55 8.60 8.21 1jueA1 GLU 291 HA -0.02 0.04 0.46 -0.75 4.29 4.03 1jueA1 GLU 291 HB2 -0.01 0.04 0.12 -0.04 2.09 2.20 1jueA1 GLU 291 HB3 -0.02 0.10 0.19 -0.04 1.99 2.21 1jueA1 GLU 291 HG2 -0.03 -0.04 0.00 -0.04 2.34 2.23 1jueA1 GLU 291 HG3 -0.05 -0.01 -0.19 -0.04 2.34 2.04 1jueA1 ILE 292 H -0.05 0.40 -0.17 -0.55 8.25 7.88 1jueA1 ILE 292 HA -0.19 0.00 0.38 -0.75 4.18 3.62 1jueA1 ILE 292 HB -0.18 0.17 0.15 -0.04 1.89 1.99 1jueA1 ILE 292 HG12 -0.20 -0.03 0.01 -0.04 1.49 1.22 1jueA1 ILE 292 HG13 -0.10 0.15 0.07 -0.04 1.21 1.29 1jueA1 ILE 292 HG23 -0.83 -0.01 -0.16 -0.04 0.93 -0.11 1jueA1 ILE 292 HD13 -0.12 -0.05 -0.23 -0.04 0.88 0.44 1jueA1 MET 293 H -0.02 0.49 -0.20 -0.55 8.47 8.18 1jueA1 MET 293 HA -0.00 0.00 0.41 -0.75 4.52 4.18 1jueA1 MET 293 HB2 0.12 0.09 0.10 -0.04 2.15 2.42 1jueA1 MET 293 HB3 0.23 0.14 -0.07 -0.04 2.03 2.29 1jueA1 MET 293 HG2 0.32 -0.04 -0.10 -0.04 2.63 2.76 1jueA1 MET 293 HG3 0.14 0.07 -0.02 -0.04 2.56 2.71 1jueA1 MET 293 HE3 0.33 0.08 -0.50 -0.04 2.10 1.97 1jueA1 ASN 294 H -0.01 0.59 -0.11 -0.55 8.53 8.44 1jueA1 ASN 294 HA -0.00 0.06 0.41 -0.75 4.76 4.48 1jueA1 ASN 294 HB2 -0.02 0.05 0.22 -0.04 2.88 3.09 1jueA1 ASN 294 HB3 -0.02 -0.07 0.01 -0.04 2.79 2.67 1jueA1 ASN 294 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.91 1jueA1 ASN 294 HD22 0.01 -0.08 -0.08 -0.04 7.74 7.55 1jueA1 GLN 295 H -0.10 0.56 -0.15 -0.55 8.47 8.23 1jueA1 GLN 295 HA -0.08 0.00 0.44 -0.75 4.36 3.97 1jueA1 GLN 295 HB2 -0.15 0.12 0.14 -0.04 2.15 2.22 1jueA1 GLN 295 HB3 -0.12 -0.06 0.03 -0.04 2.02 1.83 1jueA1 GLN 295 HG2 -0.07 0.15 0.09 -0.04 2.40 2.53 1jueA1 GLN 295 HG3 -0.09 -0.10 0.00 -0.04 2.39 2.17 1jueA1 GLN 295 HE21 -0.04 -0.03 -0.00 -0.04 6.97 6.86 1jueA1 GLN 295 HE22 -0.04 -0.00 -0.01 -0.04 7.69 7.60 1jueA1 LYS 296 H -0.24 0.33 -0.35 -0.55 8.42 7.60 1jueA1 LYS 296 HA -0.29 0.08 0.64 -0.75 4.32 4.00 1jueA1 LYS 296 HB2 -0.70 0.05 0.12 -0.04 1.87 1.29 1jueA1 LYS 296 HB3 -1.21 -0.03 0.09 -0.04 1.79 0.60 1jueA1 LYS 296 HG2 -0.27 -0.03 -0.00 -0.04 1.46 1.11 1jueA1 LYS 296 HG3 -0.32 0.00 -0.03 -0.04 1.46 1.08 1jueA1 LYS 296 HD2 -0.46 0.01 -0.09 -0.04 1.69 1.11 1jueA1 LYS 296 HD3 -0.04 0.01 -0.04 -0.04 1.68 1.57 1jueA1 LYS 296 HE2 -0.38 -0.04 -0.03 -0.04 2.99 2.49 1jueA1 LYS 296 HE3 -0.48 -0.05 -0.05 -0.04 2.99 2.37 1jueA1 GLY 297 H -0.15 0.30 -0.42 -0.55 8.43 7.62 1jueA1 GLY 297 HA2 -0.03 0.02 0.29 -0.51 4.01 3.78 1jueA1 GLY 297 HA3 -0.06 0.01 0.46 -0.51 4.01 3.91 1jueA1 TYR 298 H -0.04 0.60 -0.03 -0.55 8.29 8.27 1jueA1 TYR 298 HA 0.10 0.11 0.74 -0.75 4.56 4.76 1jueA1 TYR 298 HB2 0.13 -0.07 0.05 -0.04 3.06 3.12 1jueA1 TYR 298 HB3 0.27 -0.03 -0.02 -0.04 2.98 3.16 1jueA1 TYR 298 HD2 -0.00 -0.02 -0.14 -0.04 7.15 6.95 1jueA1 TYR 298 HE2 0.09 -0.03 -0.06 -0.04 6.85 6.82 1jueA1 GLN 299 H 0.20 0.12 0.18 -0.55 8.47 8.42 1jueA1 GLN 299 HA 0.13 0.23 0.91 -0.75 4.36 4.87 1jueA1 GLN 299 HB2 0.09 -0.01 0.06 -0.04 2.15 2.25 1jueA1 GLN 299 HB3 0.07 -0.00 0.13 -0.04 2.02 2.18 1jueA1 GLN 299 HG2 0.08 0.05 -0.11 -0.04 2.40 2.37 1jueA1 GLN 299 HG3 0.09 0.07 -0.21 -0.04 2.39 2.29 1jueA1 GLN 299 HE21 0.04 -0.03 -0.00 -0.04 6.97 6.93 1jueA1 GLN 299 HE22 0.05 0.01 -0.00 -0.04 7.69 7.71 1jueA1 SER 300 H 0.17 0.13 0.11 -0.55 8.46 8.32 1jueA1 SER 300 HA 0.08 0.50 0.71 -0.75 4.49 5.02 1jueA1 SER 300 HB2 0.01 0.00 0.15 -0.04 3.95 4.06 1jueA1 SER 300 HB3 0.04 0.00 -0.16 -0.04 3.93 3.77 1jueA1 ILE 301 H -0.02 0.41 0.19 -0.55 8.25 8.28 1jueA1 ILE 301 HA -0.44 0.05 0.39 -0.75 4.18 3.42 1jueA1 ILE 301 HB -0.16 0.09 0.12 -0.04 1.89 1.90 1jueA1 ILE 301 HG12 0.05 -0.07 0.00 -0.04 1.49 1.42 1jueA1 ILE 301 HG13 0.03 0.09 0.09 -0.04 1.21 1.38 1jueA1 ILE 301 HG23 -0.38 0.01 -0.03 -0.04 0.93 0.48 1jueA1 ILE 301 HD13 -0.06 0.03 0.00 -0.04 0.88 0.82 1jueA1 ALA 302 H -0.12 0.10 -0.25 -0.55 8.40 7.58 1jueA1 ALA 302 HA -0.15 0.12 0.39 -0.75 4.34 3.95 1jueA1 ALA 302 HB3 -0.06 0.02 0.04 -0.04 1.41 1.36 1jueA1 ASP 303 H -0.11 0.39 -0.47 -0.55 8.40 7.65 1jueA1 ASP 303 HA -0.08 0.06 0.40 -0.75 4.63 4.27 1jueA1 ASP 303 HB2 -0.11 0.11 0.10 -0.04 2.71 2.76 1jueA1 ASP 303 HB3 -0.38 0.03 0.07 -0.04 2.70 2.38 1jueA1 PHE 304 H -0.51 0.32 -0.28 -0.55 8.34 7.32 1jueA1 PHE 304 HA -0.19 0.21 0.70 -0.75 4.62 4.59 1jueA1 PHE 304 HB2 -0.21 -0.06 0.05 -0.04 3.15 2.89 1jueA1 PHE 304 HB3 -0.45 0.04 -0.18 -0.04 3.06 2.43 1jueA1 PHE 304 HD2 -0.49 -0.05 -0.21 -0.04 7.28 6.49 1jueA1 PHE 304 HE2 -0.01 -0.04 -0.12 -0.04 7.38 7.17 1jueA1 PHE 304 HZ 0.19 -0.05 -0.09 -0.04 7.32 7.32 1jueA1 HIS 305 H -0.41 0.26 0.12 -0.55 8.41 7.83 1jueA1 HIS 305 HA -0.39 0.06 0.33 -0.75 4.63 3.87 1jueA1 HIS 305 HB2 -0.40 -0.04 -0.01 -0.04 3.26 2.78 1jueA1 HIS 305 HB3 -0.23 -0.04 0.10 -0.04 3.20 2.98 1jueA1 HIS 305 HD2 -0.22 0.05 0.04 -0.04 6.97 6.81 1jueA1 HIS 305 HE1 0.08 0.00 -0.05 -0.04 7.75 7.74 1jueA1 GLY 306 H -0.62 0.52 0.31 -0.55 8.43 8.09 1jueA1 GLY 306 HA2 -0.64 0.04 -0.02 -0.51 4.01 2.88 1jueA1 GLY 306 HA3 -0.55 0.02 0.34 -0.51 4.01 3.30 1jueA1 LYS 307 H -0.14 0.46 -0.40 -0.55 8.42 7.78 1jueA1 LYS 307 HA -0.01 0.15 0.56 -0.75 4.32 4.27 1jueA1 LYS 307 HB2 0.01 0.03 0.05 -0.04 1.87 1.91 1jueA1 LYS 307 HB3 0.02 -0.11 0.13 -0.04 1.79 1.79 1jueA1 LYS 307 HG2 0.01 -0.04 -0.14 -0.04 1.46 1.26 1jueA1 LYS 307 HG3 -0.04 0.19 -0.43 -0.04 1.46 1.15 1jueA1 LYS 307 HD2 0.00 0.03 -0.00 -0.04 1.69 1.68 1jueA1 LYS 307 HD3 0.02 -0.10 -0.01 -0.04 1.68 1.54 1jueA1 LYS 307 HE2 -0.03 0.09 -0.22 -0.04 2.99 2.79 1jueA1 LYS 307 HE3 -0.02 0.08 -0.12 -0.04 2.99 2.88 1jueA1 LEU 308 H -0.09 0.46 -0.42 -0.55 8.37 7.77 1jueA1 LEU 308 HA -0.03 -0.10 0.35 -0.75 4.35 3.82 1jueA1 LEU 308 HB2 -0.09 -0.03 -0.20 -0.04 1.64 1.29 1jueA1 LEU 308 HB3 -0.05 0.08 0.01 -0.04 1.64 1.64 1jueA1 LEU 308 HG -0.02 0.05 -0.39 -0.04 1.64 1.23 1jueA1 LEU 308 HD13 -0.02 -0.05 -0.02 -0.04 0.93 0.80 1jueA1 LEU 308 HD23 -0.05 -0.02 -0.09 -0.04 0.89 0.69 1jueA1 LYS 309 H 0.01 0.03 0.20 -0.55 8.42 8.10 1jueA1 LYS 309 HA 0.01 0.19 0.82 -0.75 4.32 4.58 1jueA1 LYS 309 HB2 0.02 -0.10 0.09 -0.04 1.87 1.83 1jueA1 LYS 309 HB3 0.02 0.07 0.05 -0.04 1.79 1.89 1jueA1 LYS 309 HG2 0.03 0.07 0.01 -0.04 1.46 1.52 1jueA1 LYS 309 HG3 0.03 0.06 0.09 -0.04 1.46 1.61 1jueA1 LYS 309 HD2 0.03 -0.06 0.01 -0.04 1.69 1.64 1jueA1 LYS 309 HD3 0.03 -0.02 0.02 -0.04 1.68 1.68 1jueA1 LYS 309 HE2 0.06 0.04 0.02 -0.04 2.99 3.07 1jueA1 LYS 309 HE3 0.06 -0.00 0.03 -0.04 2.99 3.04 1jueA1 SER 310 H 0.01 0.16 0.18 -0.55 8.46 8.26 1jueA1 SER 310 HA 0.00 0.11 0.64 -0.75 4.49 4.49 1jueA1 SER 310 HB2 0.00 0.02 0.06 -0.04 3.95 4.00 1jueA1 SER 310 HB3 0.00 -0.10 0.07 -0.04 3.93 3.86 1jueA1 LEU 311 H 0.00 0.11 0.04 -0.55 8.37 7.98 1jueA1 LEU 311 HA 0.01 0.23 0.50 -0.75 4.35 4.34 1jueA1 LEU 311 HB2 0.01 -0.01 0.09 -0.04 1.64 1.68 1jueA1 LEU 311 HB3 0.01 0.01 0.06 -0.04 1.64 1.68 1jueA1 LEU 311 HG 0.01 0.02 -0.05 -0.04 1.64 1.57 1jueA1 LEU 311 HD13 0.01 -0.01 0.00 -0.04 0.93 0.89 1jueA1 LEU 311 HD23 0.01 0.03 -0.08 -0.04 0.89 0.80