============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 10 1.000 8.993 9.281 14.025 -99.200 -91.000 PHE 25 1.000 14.588 14.072 17.680 -99.200 -91.000 TRP 41 1.040 7.915 -7.561 16.264 -99.200 -91.000 TRP6 41 1.020 5.735 -7.632 17.232 -99.200 -91.000 TYR 44 0.840 16.130 1.434 18.049 -99.200 -91.000 HIS 45 0.900 10.288 5.985 25.853 -99.200 -91.000 HIS 48 0.900 13.303 17.264 20.981 -99.200 -91.000 PHE 79 1.000 -3.729 -5.781 17.527 -99.200 -91.000 PHE 99 1.000 5.338 5.024 -10.593 -99.200 -91.000 PHE 110 1.000 6.697 13.040 -3.098 -99.200 -91.000 PHE 117 1.000 -3.139 -2.931 1.330 -99.200 -91.000 HIS 118 0.900 1.512 -1.833 -5.432 -99.200 -91.000 PHE 127 1.000 -15.522 -10.383 -0.374 -99.200 -91.000 TYR 130 0.840 -10.854 -6.402 2.581 -99.200 -91.000 PHE 138 1.000 -5.361 13.784 12.350 -99.200 -91.000 TYR 187 0.840 -7.185 -3.616 7.887 -99.200 -91.000 PHE 198 1.000 0.886 6.505 5.794 -99.200 -91.000 PHE 216 1.000 21.518 1.564 -4.485 -99.200 -91.000 PHE 237 1.000 3.909 21.943 12.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2qtgA1 ILE 22 HA 0.03 -0.01 0.19 -0.75 4.18 3.64 2qtgA1 ILE 22 HB 0.01 0.09 0.12 -0.04 1.89 2.07 2qtgA1 ILE 22 HG12 0.00 -0.41 0.21 -0.04 1.49 1.25 2qtgA1 ILE 22 HG13 0.01 0.07 0.13 -0.04 1.21 1.38 2qtgA1 ILE 22 HG23 -0.01 -0.01 -0.00 -0.04 0.93 0.87 2qtgA1 ILE 22 HD13 -0.00 0.04 0.07 -0.04 0.88 0.95 2qtgA1 LEU 23 H 0.01 0.01 0.19 -0.55 8.37 8.03 2qtgA1 LEU 23 HA 0.01 0.12 0.86 -0.75 4.35 4.59 2qtgA1 LEU 23 HB2 0.01 -0.03 0.06 -0.04 1.64 1.63 2qtgA1 LEU 23 HB3 0.00 0.03 0.01 -0.04 1.64 1.64 2qtgA1 LEU 23 HG 0.01 0.01 0.01 -0.04 1.64 1.63 2qtgA1 LEU 23 HD13 0.02 0.01 -0.15 -0.04 0.93 0.76 2qtgA1 LEU 23 HD23 0.01 0.00 -0.01 -0.04 0.89 0.85 2qtgA1 ARG 24 H -0.00 -0.09 0.13 -0.55 8.46 7.94 2qtgA1 ARG 24 HA -0.01 0.10 0.62 -0.75 4.34 4.30 2qtgA1 PRO 25 HA -0.02 0.07 0.32 -0.51 4.44 4.30 2qtgA1 PRO 25 HB2 -0.02 0.02 -0.06 -0.04 2.28 2.18 2qtgA1 PRO 25 HB3 -0.02 0.07 -0.14 -0.04 2.02 1.88 2qtgA1 PRO 25 HG2 -0.01 -0.01 0.06 -0.04 2.03 2.02 2qtgA1 PRO 25 HG3 -0.02 0.07 0.03 -0.04 2.03 2.07 2qtgA1 PRO 25 HD2 -0.01 0.06 0.18 -0.04 3.68 3.87 2qtgA1 PRO 25 HD3 -0.01 0.07 0.29 -0.04 3.65 3.96 2qtgA1 ILE 26 H -0.03 0.76 0.41 -0.55 8.25 8.84 2qtgA1 ILE 26 HA -0.04 -0.06 0.45 -0.75 4.18 3.78 2qtgA1 ILE 26 HB -0.03 0.15 0.09 -0.04 1.89 2.06 2qtgA1 ILE 26 HG12 -0.08 -0.03 -0.05 -0.04 1.49 1.28 2qtgA1 ILE 26 HG13 -0.05 -0.07 0.01 -0.04 1.21 1.07 2qtgA1 ILE 26 HG23 -0.05 -0.03 -0.24 -0.04 0.93 0.57 2qtgA1 ILE 26 HD13 -0.04 0.00 -0.27 -0.04 0.88 0.53 2qtgA1 SER 27 H -0.03 0.05 0.29 -0.55 8.46 8.22 2qtgA1 SER 27 HA -0.01 0.35 1.09 -0.75 4.49 5.17 2qtgA1 SER 27 HB2 -0.00 -0.02 0.17 -0.04 3.95 4.06 2qtgA1 SER 27 HB3 -0.01 0.08 0.03 -0.04 3.93 3.99 2qtgA1 SER 28 H -0.03 0.03 0.19 -0.55 8.46 8.10 2qtgA1 SER 28 HA -0.00 0.30 0.98 -0.75 4.49 5.01 2qtgA1 SER 28 HB2 0.01 0.07 -0.06 -0.04 3.95 3.93 2qtgA1 SER 28 HB3 -0.02 -0.01 0.09 -0.04 3.93 3.95 2qtgA1 VAL 29 H -0.01 0.79 0.32 -0.55 8.24 8.80 2qtgA1 VAL 29 HA -0.10 0.22 0.96 -0.75 4.13 4.46 2qtgA1 VAL 29 HB 0.00 0.01 0.09 -0.04 2.12 2.18 2qtgA1 VAL 29 HG13 -0.25 -0.02 -0.28 -0.04 0.97 0.38 2qtgA1 VAL 29 HG23 -0.06 -0.00 -0.22 -0.04 0.95 0.62 2qtgA1 VAL 30 H -0.11 0.54 0.28 -0.55 8.24 8.39 2qtgA1 VAL 30 HA 0.04 0.27 1.05 -0.75 4.13 4.74 2qtgA1 VAL 30 HB -0.08 0.02 0.10 -0.04 2.12 2.11 2qtgA1 VAL 30 HG13 -0.03 -0.04 -0.29 -0.04 0.97 0.57 2qtgA1 VAL 30 HG23 -0.01 0.00 -0.14 -0.04 0.95 0.76 2qtgA1 PHE 31 H 0.26 0.89 0.37 -0.55 8.34 9.30 2qtgA1 PHE 31 HA -0.06 0.28 1.00 -0.75 4.62 5.07 2qtgA1 PHE 31 HB2 -0.04 -0.00 0.28 -0.04 3.15 3.35 2qtgA1 PHE 31 HB3 -0.03 -0.07 0.00 -0.04 3.06 2.92 2qtgA1 PHE 31 HD2 -0.07 0.03 -0.09 -0.04 7.28 7.11 2qtgA1 PHE 31 HE2 -0.11 -0.00 -0.11 -0.04 7.38 7.12 2qtgA1 PHE 31 HZ -0.11 0.07 -0.09 -0.04 7.32 7.15 2qtgA1 VAL 32 H -0.03 0.56 0.19 -0.55 8.24 8.42 2qtgA1 VAL 32 HA 0.01 0.22 0.96 -0.75 4.13 4.58 2qtgA1 VAL 32 HB -0.05 -0.06 0.09 -0.04 2.12 2.06 2qtgA1 VAL 32 HG13 -0.03 -0.02 -0.17 -0.04 0.97 0.70 2qtgA1 VAL 32 HG23 -0.07 0.02 -0.18 -0.04 0.95 0.68 2qtgA1 ILE 33 H 0.05 0.83 0.26 -0.55 8.25 8.85 2qtgA1 ILE 33 HA 0.06 0.26 1.10 -0.75 4.18 4.85 2qtgA1 ILE 33 HB 0.07 -0.02 -0.06 -0.04 1.89 1.83 2qtgA1 ILE 33 HG12 0.13 0.15 -0.08 -0.04 1.49 1.64 2qtgA1 ILE 33 HG13 0.16 -0.08 -0.44 -0.04 1.21 0.81 2qtgA1 ILE 33 HG23 0.04 0.01 -0.22 -0.04 0.93 0.72 2qtgA1 ILE 33 HD13 -0.03 0.02 -0.12 -0.04 0.88 0.71 2qtgA1 ALA 34 H 0.05 0.16 0.17 -0.55 8.40 8.23 2qtgA1 ALA 34 HA 0.02 0.14 0.15 -0.75 4.34 3.91 2qtgA1 ALA 34 HB3 0.04 -0.02 0.05 -0.04 1.41 1.44 2qtgA1 MET 35 H 0.04 0.10 0.02 -0.55 8.47 8.09 2qtgA1 MET 35 HA 0.05 0.21 0.96 -0.75 4.52 4.99 2qtgA1 MET 35 HB2 0.04 -0.05 0.11 -0.04 2.15 2.21 2qtgA1 MET 35 HB3 0.04 -0.01 0.06 -0.04 2.03 2.08 2qtgA1 MET 35 HG2 0.04 0.10 -0.19 -0.04 2.63 2.54 2qtgA1 MET 35 HG3 0.04 -0.05 -0.06 -0.04 2.56 2.45 2qtgA1 MET 35 HE3 0.04 -0.00 0.01 -0.04 2.10 2.10 2qtgA1 GLN 36 H 0.06 0.21 0.14 -0.55 8.47 8.34 2qtgA1 GLN 36 HA 0.08 0.13 0.23 -0.75 4.36 4.04 2qtgA1 GLN 36 HB2 0.08 0.00 0.12 -0.04 2.15 2.31 2qtgA1 GLN 36 HB3 0.08 0.07 0.03 -0.04 2.02 2.17 2qtgA1 GLN 36 HG2 0.22 0.05 -0.00 -0.04 2.40 2.62 2qtgA1 GLN 36 HG3 0.13 -0.05 -0.01 -0.04 2.39 2.41 2qtgA1 GLN 36 HE21 0.13 0.08 -0.01 -0.04 6.97 7.12 2qtgA1 GLN 36 HE22 0.32 -0.00 -0.03 -0.04 7.69 7.94 2qtgA1 ALA 37 H 0.04 0.04 -0.26 -0.55 8.40 7.67 2qtgA1 ALA 37 HA 0.01 0.14 0.52 -0.75 4.34 4.26 2qtgA1 ALA 37 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 2qtgA1 GLU 38 H 0.02 0.17 -0.19 -0.55 8.60 8.06 2qtgA1 GLU 38 HA 0.00 0.13 0.63 -0.75 4.29 4.30 2qtgA1 GLU 38 HB2 0.03 0.08 0.11 -0.04 2.09 2.27 2qtgA1 GLU 38 HB3 0.02 0.07 0.05 -0.04 1.99 2.09 2qtgA1 GLU 38 HG2 0.02 0.04 0.08 -0.04 2.34 2.44 2qtgA1 GLU 38 HG3 0.03 -0.04 0.04 -0.04 2.34 2.32 2qtgA1 ALA 39 H 0.00 0.14 -0.33 -0.55 8.40 7.66 2qtgA1 ALA 39 HA -0.07 0.16 0.59 -0.75 4.34 4.27 2qtgA1 ALA 39 HB3 -0.01 0.00 -0.07 -0.04 1.41 1.30 2qtgA1 LEU 40 H -0.06 0.54 0.08 -0.55 8.37 8.39 2qtgA1 LEU 40 HA -0.24 -0.00 0.20 -0.75 4.35 3.55 2qtgA1 LEU 40 HB2 -0.04 0.04 0.13 -0.04 1.64 1.73 2qtgA1 LEU 40 HB3 -0.07 -0.00 -0.01 -0.04 1.64 1.52 2qtgA1 LEU 40 HG -0.00 -0.04 -0.02 -0.04 1.64 1.54 2qtgA1 LEU 40 HD13 -0.04 0.00 -0.02 -0.04 0.93 0.83 2qtgA1 LEU 40 HD23 -0.04 0.12 0.04 -0.04 0.89 0.98 2qtgA1 PRO 41 HA -0.05 0.07 0.54 -0.51 4.44 4.50 2qtgA1 PRO 41 HB2 -0.04 0.04 -0.01 -0.04 2.28 2.24 2qtgA1 PRO 41 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 2qtgA1 PRO 41 HG2 -0.02 0.08 0.03 -0.04 2.03 2.07 2qtgA1 PRO 41 HG3 -0.02 -0.00 0.03 -0.04 2.03 1.99 2qtgA1 PRO 41 HD2 -0.05 0.12 -0.56 -0.04 3.68 3.15 2qtgA1 PRO 41 HD3 -0.04 0.08 -0.02 -0.04 3.65 3.64 2qtgA1 LEU 42 H -0.09 0.29 -0.23 -0.55 8.37 7.79 2qtgA1 LEU 42 HA -0.01 0.06 0.38 -0.75 4.35 4.02 2qtgA1 LEU 42 HB2 -0.14 -0.01 0.06 -0.04 1.64 1.51 2qtgA1 LEU 42 HB3 -0.21 0.10 0.05 -0.04 1.64 1.53 2qtgA1 LEU 42 HG -0.31 0.00 -0.23 -0.04 1.64 1.06 2qtgA1 LEU 42 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 2qtgA1 LEU 42 HD23 -0.87 -0.00 -0.10 -0.04 0.89 -0.13 2qtgA1 VAL 43 H -0.18 0.41 -0.17 -0.55 8.24 7.75 2qtgA1 VAL 43 HA -0.13 0.01 0.30 -0.75 4.13 3.55 2qtgA1 VAL 43 HB -0.33 0.05 0.06 -0.04 2.12 1.86 2qtgA1 VAL 43 HG13 -0.31 0.01 -0.20 -0.04 0.97 0.43 2qtgA1 VAL 43 HG23 -0.71 0.01 -0.14 -0.04 0.95 0.07 2qtgA1 ASN 44 H -0.09 0.55 -0.19 -0.55 8.53 8.25 2qtgA1 ASN 44 HA -0.04 0.05 0.51 -0.75 4.76 4.53 2qtgA1 ASN 44 HB2 -0.05 0.09 0.16 -0.04 2.88 3.04 2qtgA1 ASN 44 HB3 -0.04 -0.03 0.04 -0.04 2.79 2.72 2qtgA1 ASN 44 HD21 -0.04 -0.10 -0.04 -0.04 7.03 6.80 2qtgA1 ASN 44 HD22 -0.05 -0.02 -0.09 -0.04 7.74 7.54 2qtgA1 LYS 45 H -0.04 0.53 -0.07 -0.55 8.42 8.29 2qtgA1 LYS 45 HA -0.12 -0.01 0.37 -0.75 4.32 3.82 2qtgA1 LYS 45 HB2 -0.06 -0.03 0.09 -0.04 1.87 1.83 2qtgA1 LYS 45 HB3 0.03 0.07 0.14 -0.04 1.79 1.99 2qtgA1 LYS 45 HG2 -0.12 -0.04 -0.06 -0.04 1.46 1.21 2qtgA1 LYS 45 HG3 -0.58 0.04 -0.21 -0.04 1.46 0.67 2qtgA1 LYS 45 HD2 -0.15 -0.01 0.05 -0.04 1.69 1.54 2qtgA1 LYS 45 HD3 -0.11 -0.05 -0.03 -0.04 1.68 1.46 2qtgA1 LYS 45 HE2 -0.24 -0.01 -0.04 -0.04 2.99 2.67 2qtgA1 LYS 45 HE3 -0.36 0.03 -0.00 -0.04 2.99 2.62 2qtgA1 PHE 46 H 0.13 0.43 -0.29 -0.55 8.34 8.05 2qtgA1 PHE 46 HA -0.07 0.17 0.79 -0.75 4.62 4.76 2qtgA1 PHE 46 HB2 -0.13 0.04 -0.02 -0.04 3.15 2.99 2qtgA1 PHE 46 HB3 -0.08 -0.03 -0.01 -0.04 3.06 2.90 2qtgA1 PHE 46 HD2 -0.20 0.06 -0.06 -0.04 7.28 7.03 2qtgA1 PHE 46 HE2 -0.81 -0.04 -0.06 -0.04 7.38 6.44 2qtgA1 PHE 46 HZ -0.24 0.07 0.02 -0.04 7.32 7.12 2qtgA1 GLY 47 H 0.01 0.31 -0.39 -0.55 8.43 7.82 2qtgA1 GLY 47 HA2 0.01 -0.00 0.34 -0.51 4.01 3.85 2qtgA1 GLY 47 HA3 0.02 -0.04 0.42 -0.51 4.01 3.90 2qtgA1 LEU 48 H 0.03 0.39 -0.07 -0.55 8.37 8.18 2qtgA1 LEU 48 HA 0.05 0.17 0.55 -0.75 4.35 4.37 2qtgA1 LEU 48 HB2 0.02 -0.14 -0.13 -0.04 1.64 1.35 2qtgA1 LEU 48 HB3 0.08 -0.03 -0.40 -0.04 1.64 1.25 2qtgA1 LEU 48 HG 0.02 0.02 -0.16 -0.04 1.64 1.48 2qtgA1 LEU 48 HD13 -0.09 -0.02 -0.29 -0.04 0.93 0.49 2qtgA1 LEU 48 HD23 -0.03 0.04 -0.27 -0.04 0.89 0.59 2qtgA1 SER 49 H 0.11 0.69 0.35 -0.55 8.46 9.06 2qtgA1 SER 49 HA 0.13 0.16 1.08 -0.75 4.49 5.11 2qtgA1 SER 49 HB2 0.08 -0.03 0.10 -0.04 3.95 4.06 2qtgA1 SER 49 HB3 0.08 0.06 0.02 -0.04 3.93 4.04 2qtgA1 GLU 50 H 0.19 0.12 0.14 -0.55 8.60 8.50 2qtgA1 GLU 50 HA -0.07 0.12 0.71 -0.75 4.29 4.30 2qtgA1 GLU 50 HB2 0.16 -0.04 0.11 -0.04 2.09 2.27 2qtgA1 GLU 50 HB3 0.06 -0.02 0.12 -0.04 1.99 2.12 2qtgA1 GLU 50 HG2 -0.05 0.17 -0.14 -0.04 2.34 2.27 2qtgA1 GLU 50 HG3 -0.28 -0.03 0.07 -0.04 2.34 2.06 2qtgA1 THR 51 H -0.06 0.54 0.40 -0.55 8.28 8.61 2qtgA1 THR 51 HA 0.02 0.09 0.39 -0.75 4.39 4.13 2qtgA1 THR 51 HB -0.01 -0.14 0.03 -0.04 4.32 4.16 2qtgA1 THR 51 HG23 0.03 0.04 -0.01 -0.04 1.22 1.24 2qtgA1 THR 52 H 0.00 0.13 0.20 -0.55 8.28 8.07 2qtgA1 THR 52 HA -0.00 0.18 0.58 -0.75 4.39 4.40 2qtgA1 THR 52 HB 0.00 -0.00 0.08 -0.04 4.32 4.36 2qtgA1 THR 52 HG23 0.01 0.03 0.02 -0.04 1.22 1.24 2qtgA1 ASP 53 H -0.01 0.04 -0.13 -0.55 8.40 7.75 2qtgA1 ASP 53 HA -0.01 0.24 0.54 -0.75 4.63 4.65 2qtgA1 ASP 53 HB2 -0.01 0.06 0.12 -0.04 2.71 2.83 2qtgA1 ASP 53 HB3 -0.01 0.00 -0.06 -0.04 2.70 2.60 2qtgA1 SER 54 H -0.01 0.19 -0.20 -0.55 8.46 7.90 2qtgA1 SER 54 HA 0.01 0.05 0.26 -0.75 4.49 4.05 2qtgA1 SER 54 HB2 -0.01 0.05 -0.26 -0.04 3.95 3.68 2qtgA1 SER 54 HB3 -0.02 0.06 -0.29 -0.04 3.93 3.64 2qtgA1 PRO 55 HA 0.00 0.16 0.35 -0.51 4.44 4.44 2qtgA1 PRO 55 HB2 0.02 0.03 -0.12 -0.04 2.28 2.17 2qtgA1 PRO 55 HB3 -0.02 0.09 0.02 -0.04 2.02 2.07 2qtgA1 PRO 55 HG2 -0.01 0.03 -0.05 -0.04 2.03 1.96 2qtgA1 PRO 55 HG3 -0.03 0.03 -0.09 -0.04 2.03 1.91 2qtgA1 PRO 55 HD2 0.02 0.08 0.02 -0.04 3.68 3.76 2qtgA1 PRO 55 HD3 -0.00 -0.07 -0.25 -0.04 3.65 3.28 2qtgA1 LEU 56 H 0.08 0.04 -0.46 -0.55 8.37 7.49 2qtgA1 LEU 56 HA 0.11 0.24 0.69 -0.75 4.35 4.63 2qtgA1 LEU 56 HB2 0.39 0.01 -0.09 -0.04 1.64 1.90 2qtgA1 LEU 56 HB3 0.40 -0.01 0.03 -0.04 1.64 2.02 2qtgA1 LEU 56 HG 0.13 -0.08 -0.18 -0.04 1.64 1.48 2qtgA1 LEU 56 HD13 0.18 -0.01 -0.15 -0.04 0.93 0.90 2qtgA1 LEU 56 HD23 0.06 0.04 -0.30 -0.04 0.89 0.65 2qtgA1 GLY 57 H 0.03 0.37 -0.39 -0.55 8.43 7.89 2qtgA1 GLY 57 HA2 -0.01 -0.02 0.33 -0.51 4.01 3.80 2qtgA1 GLY 57 HA3 -0.03 0.19 0.77 -0.51 4.01 4.43 2qtgA1 LYS 58 H -0.04 0.09 0.11 -0.55 8.42 8.03 2qtgA1 LYS 58 HA -0.05 0.07 0.49 -0.75 4.32 4.08 2qtgA1 LYS 58 HB2 -0.04 0.00 0.11 -0.04 1.87 1.90 2qtgA1 LYS 58 HB3 -0.04 -0.00 0.05 -0.04 1.79 1.75 2qtgA1 LYS 58 HG2 -0.02 -0.01 0.01 -0.04 1.46 1.39 2qtgA1 LYS 58 HG3 -0.02 0.05 -0.01 -0.04 1.46 1.44 2qtgA1 LYS 58 HD2 -0.02 0.00 0.00 -0.04 1.69 1.64 2qtgA1 LYS 58 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.60 2qtgA1 LYS 58 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 2qtgA1 LYS 58 HE3 -0.01 0.05 -0.04 -0.04 2.99 2.95 2qtgA1 GLY 59 H -0.06 0.12 0.16 -0.55 8.43 8.10 2qtgA1 GLY 59 HA2 -0.07 0.01 0.31 -0.51 4.01 3.75 2qtgA1 GLY 59 HA3 -0.08 0.03 0.32 -0.51 4.01 3.77 2qtgA1 LEU 60 H -0.15 0.14 -0.12 -0.55 8.37 7.70 2qtgA1 LEU 60 HA -0.30 0.20 0.89 -0.75 4.35 4.39 2qtgA1 LEU 60 HB2 -0.39 0.06 -0.10 -0.04 1.64 1.17 2qtgA1 LEU 60 HB3 -1.05 -0.12 0.00 -0.04 1.64 0.44 2qtgA1 LEU 60 HG -0.34 0.17 -0.46 -0.04 1.64 0.97 2qtgA1 LEU 60 HD13 -0.92 0.00 -0.16 -0.04 0.93 -0.19 2qtgA1 LEU 60 HD23 -0.56 -0.00 -0.07 -0.04 0.89 0.21 2qtgA1 PRO 61 HA -0.01 0.10 0.49 -0.51 4.44 4.51 2qtgA1 PRO 61 HB2 0.09 0.04 0.08 -0.04 2.28 2.45 2qtgA1 PRO 61 HB3 0.00 -0.02 0.11 -0.04 2.02 2.07 2qtgA1 PRO 61 HG2 0.13 0.16 0.02 -0.04 2.03 2.30 2qtgA1 PRO 61 HG3 0.01 -0.07 0.08 -0.04 2.03 2.01 2qtgA1 PRO 61 HD2 -0.58 0.07 0.20 -0.04 3.68 3.32 2qtgA1 PRO 61 HD3 -0.20 0.14 0.22 -0.04 3.65 3.76 2qtgA1 TRP 62 H -0.15 -0.01 -0.33 -0.55 7.97 6.93 2qtgA1 TRP 62 HA 0.01 0.10 0.29 -0.75 4.62 4.25 2qtgA1 TRP 62 HB2 -0.00 -0.01 -0.09 -0.04 3.23 3.09 2qtgA1 TRP 62 HB3 0.01 0.01 -0.06 -0.04 3.23 3.14 2qtgA1 TRP 62 HD1 0.02 0.30 0.01 -0.04 7.22 7.51 2qtgA1 TRP 62 HE1 0.03 -0.04 0.01 -0.04 10.20 10.16 2qtgA1 TRP 62 HE3 0.02 -0.01 -0.10 -0.04 7.59 7.46 2qtgA1 TRP 62 HZ2 0.05 -0.06 -0.07 -0.04 7.44 7.32 2qtgA1 TRP 62 HZ3 0.05 0.11 -0.01 -0.04 7.13 7.23 2qtgA1 TRP 62 HH2 0.08 0.01 -0.09 -0.04 7.19 7.15 2qtgA1 VAL 63 H 0.13 0.61 0.30 -0.55 8.24 8.73 2qtgA1 VAL 63 HA -0.05 0.21 0.95 -0.75 4.13 4.48 2qtgA1 VAL 63 HB -0.03 -0.13 0.12 -0.04 2.12 2.04 2qtgA1 VAL 63 HG13 -0.58 0.00 -0.09 -0.04 0.97 0.26 2qtgA1 VAL 63 HG23 0.03 0.03 -0.07 -0.04 0.95 0.90 2qtgA1 LEU 64 H -0.15 0.24 0.16 -0.55 8.37 8.08 2qtgA1 LEU 64 HA -0.04 0.30 1.02 -0.75 4.35 4.88 2qtgA1 LEU 64 HB2 0.03 -0.03 -0.08 -0.04 1.64 1.51 2qtgA1 LEU 64 HB3 -0.01 -0.07 0.10 -0.04 1.64 1.62 2qtgA1 LEU 64 HG 0.05 0.01 -0.07 -0.04 1.64 1.58 2qtgA1 LEU 64 HD13 0.04 -0.00 -0.12 -0.04 0.93 0.81 2qtgA1 LEU 64 HD23 0.09 0.02 -0.29 -0.04 0.89 0.66 2qtgA1 TYR 65 H 0.12 0.81 0.30 -0.55 8.29 8.97 2qtgA1 TYR 65 HA 0.06 0.24 0.85 -0.75 4.56 4.96 2qtgA1 TYR 65 HB2 0.01 -0.07 0.05 -0.04 3.06 3.01 2qtgA1 TYR 65 HB3 0.02 0.06 -0.24 -0.04 2.98 2.78 2qtgA1 TYR 65 HD2 0.02 0.07 -0.22 -0.04 7.15 6.98 2qtgA1 TYR 65 HE2 0.03 -0.03 -0.12 -0.04 6.85 6.69 2qtgA1 HIS 66 H 0.21 0.72 0.28 -0.55 8.41 9.07 2qtgA1 HIS 66 HA 0.06 0.37 1.16 -0.75 4.63 5.47 2qtgA1 HIS 66 HB2 0.04 -0.06 -0.06 -0.04 3.26 3.13 2qtgA1 HIS 66 HB3 0.04 -0.03 0.09 -0.04 3.20 3.27 2qtgA1 HIS 66 HD2 0.03 -0.06 -0.16 -0.04 6.97 6.73 2qtgA1 HIS 66 HE1 0.02 0.00 -0.04 -0.04 7.75 7.68 2qtgA1 GLY 67 H -0.53 0.69 0.41 -0.55 8.43 8.44 2qtgA1 GLY 67 HA2 -0.13 0.05 0.39 -0.51 4.01 3.81 2qtgA1 GLY 67 HA3 -0.08 0.12 0.44 -0.51 4.01 3.98 2qtgA1 VAL 68 H -0.01 0.27 0.21 -0.55 8.24 8.16 2qtgA1 VAL 68 HA -0.03 0.30 0.93 -0.75 4.13 4.57 2qtgA1 VAL 68 HB 0.02 -0.07 0.10 -0.04 2.12 2.14 2qtgA1 VAL 68 HG13 0.02 -0.02 -0.17 -0.04 0.97 0.76 2qtgA1 VAL 68 HG23 0.01 -0.03 -0.13 -0.04 0.95 0.77 2qtgA1 HIS 69 H 0.10 0.70 0.09 -0.55 8.41 8.76 2qtgA1 HIS 69 HA 0.08 0.14 0.83 -0.75 4.63 4.93 2qtgA1 HIS 69 HB2 0.27 0.06 -0.05 -0.04 3.26 3.50 2qtgA1 HIS 69 HB3 0.08 0.00 0.09 -0.04 3.20 3.33 2qtgA1 HIS 69 HD2 0.15 0.02 -0.09 -0.04 6.97 7.00 2qtgA1 HIS 69 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.66 2qtgA1 LYS 70 H -0.10 0.17 -0.01 -0.55 8.42 7.92 2qtgA1 LYS 70 HA -0.09 0.03 0.30 -0.75 4.32 3.81 2qtgA1 LYS 70 HB2 -0.14 0.14 0.33 -0.04 1.87 2.16 2qtgA1 LYS 70 HB3 -0.09 0.01 0.19 -0.04 1.79 1.85 2qtgA1 LYS 70 HG2 -0.17 -0.00 0.02 -0.04 1.46 1.27 2qtgA1 LYS 70 HG3 -0.47 -0.08 -0.17 -0.04 1.46 0.70 2qtgA1 LYS 70 HD2 -0.51 0.02 -0.11 -0.04 1.69 1.05 2qtgA1 LYS 70 HD3 -0.13 0.05 -0.01 -0.04 1.68 1.54 2qtgA1 LYS 70 HE2 -0.07 -0.01 -0.01 -0.04 2.99 2.86 2qtgA1 LYS 70 HE3 -0.12 -0.03 -0.02 -0.04 2.99 2.78 2qtgA1 ASP 71 H -0.04 0.16 0.20 -0.55 8.40 8.18 2qtgA1 ASP 71 HA -0.01 0.06 0.36 -0.75 4.63 4.29 2qtgA1 ASP 71 HB2 -0.01 0.00 0.11 -0.04 2.71 2.77 2qtgA1 ASP 71 HB3 -0.01 0.04 0.18 -0.04 2.70 2.86 2qtgA1 LEU 72 H 0.02 0.18 -0.87 -0.55 8.37 7.16 2qtgA1 LEU 72 HA 0.01 0.32 0.70 -0.75 4.35 4.63 2qtgA1 LEU 72 HB2 0.08 0.13 0.02 -0.04 1.64 1.83 2qtgA1 LEU 72 HB3 0.03 -0.05 -0.28 -0.04 1.64 1.30 2qtgA1 LEU 72 HG 0.03 -0.06 -0.22 -0.04 1.64 1.35 2qtgA1 LEU 72 HD13 0.05 -0.00 -0.15 -0.04 0.93 0.79 2qtgA1 LEU 72 HD23 -0.00 0.03 -0.40 -0.04 0.89 0.48 2qtgA1 ARG 73 H 0.01 0.92 0.43 -0.55 8.46 9.26 2qtgA1 ARG 73 HA -0.03 0.12 1.01 -0.75 4.34 4.68 2qtgA1 ARG 73 HB2 0.05 -0.07 0.24 -0.04 1.90 2.08 2qtgA1 ARG 73 HB3 0.13 -0.02 0.10 -0.04 1.80 1.97 2qtgA1 ARG 73 HG2 0.06 -0.05 0.02 -0.04 1.67 1.66 2qtgA1 ARG 73 HG3 0.03 0.16 0.14 -0.04 1.67 1.96 2qtgA1 ARG 73 HD2 0.05 -0.03 0.00 -0.04 3.22 3.19 2qtgA1 ARG 73 HD3 0.05 0.01 -0.01 -0.04 3.22 3.23 2qtgA1 ILE 74 H -0.16 0.76 0.34 -0.55 8.25 8.63 2qtgA1 ILE 74 HA 0.01 0.24 1.06 -0.75 4.18 4.74 2qtgA1 ILE 74 HB -0.14 -0.06 -0.03 -0.04 1.89 1.62 2qtgA1 ILE 74 HG12 -0.09 0.01 -0.20 -0.04 1.49 1.17 2qtgA1 ILE 74 HG13 -0.05 0.02 -0.47 -0.04 1.21 0.67 2qtgA1 ILE 74 HG23 -0.12 -0.02 -0.29 -0.04 0.93 0.46 2qtgA1 ILE 74 HD13 -0.36 -0.00 -0.18 -0.04 0.88 0.29 2qtgA1 ASN 75 H 0.07 0.75 0.37 -0.55 8.53 9.18 2qtgA1 ASN 75 HA 0.12 0.34 1.04 -0.75 4.76 5.51 2qtgA1 ASN 75 HB2 0.08 -0.00 0.16 -0.04 2.88 3.08 2qtgA1 ASN 75 HB3 0.10 -0.06 0.01 -0.04 2.79 2.80 2qtgA1 ASN 75 HD21 0.16 0.04 -0.13 -0.04 7.03 7.06 2qtgA1 ASN 75 HD22 0.08 0.02 -0.15 -0.04 7.74 7.64 2qtgA1 VAL 76 H 0.14 0.82 0.33 -0.55 8.24 8.98 2qtgA1 VAL 76 HA 0.17 0.20 0.98 -0.75 4.13 4.73 2qtgA1 VAL 76 HB 0.16 -0.04 0.09 -0.04 2.12 2.28 2qtgA1 VAL 76 HG13 0.09 -0.02 -0.18 -0.04 0.97 0.81 2qtgA1 VAL 76 HG23 -0.18 0.01 -0.17 -0.04 0.95 0.56 2qtgA1 VAL 77 H 0.10 0.83 0.34 -0.55 8.24 8.96 2qtgA1 VAL 77 HA 0.05 0.00 1.23 -0.75 4.13 4.66 2qtgA1 VAL 77 HB 0.01 0.00 -0.11 -0.04 2.12 1.98 2qtgA1 VAL 77 HG13 -0.06 0.07 -0.08 -0.04 0.97 0.86 2qtgA1 VAL 77 HG23 -0.06 0.01 -0.07 -0.04 0.95 0.79 2qtgA1 CYS 78 H 0.03 0.70 0.37 -0.55 8.50 9.05 2qtgA1 CYS 78 HA 0.02 0.38 0.86 -0.75 4.58 5.09 2qtgA1 CYS 78 HB2 0.12 -0.03 0.08 -0.04 2.97 3.10 2qtgA1 CYS 78 HB3 0.09 -0.11 -0.03 -0.04 2.97 2.88 2qtgA1 PRO 79 HA -0.08 0.08 0.42 -0.51 4.44 4.35 2qtgA1 PRO 79 HB2 0.11 0.04 0.03 -0.04 2.28 2.42 2qtgA1 PRO 79 HB3 -0.10 -0.01 -0.03 -0.04 2.02 1.85 2qtgA1 PRO 79 HG2 0.05 0.02 0.04 -0.04 2.03 2.10 2qtgA1 PRO 79 HG3 0.00 0.01 -0.02 -0.04 2.03 1.99 2qtgA1 PRO 79 HD2 0.03 0.21 0.25 -0.04 3.68 4.13 2qtgA1 PRO 79 HD3 -0.04 0.09 0.05 -0.04 3.65 3.70 2qtgA1 GLY 80 H 0.10 -0.01 -0.32 -0.55 8.43 7.66 2qtgA1 GLY 80 HA2 0.10 -0.08 0.24 -0.51 4.01 3.76 2qtgA1 GLY 80 HA3 0.14 0.37 0.25 -0.51 4.01 4.26 2qtgA1 ARG 81 H 0.08 0.23 0.12 -0.55 8.46 8.34 2qtgA1 ARG 81 HA 0.06 0.10 0.19 -0.75 4.34 3.94 2qtgA1 ARG 81 HB2 0.05 -0.01 0.10 -0.04 1.90 2.01 2qtgA1 ARG 81 HB3 0.04 0.08 -0.22 -0.04 1.80 1.67 2qtgA1 ARG 81 HG2 0.04 0.15 -0.31 -0.04 1.67 1.51 2qtgA1 ARG 81 HG3 0.05 -0.14 -0.08 -0.04 1.67 1.46 2qtgA1 ARG 81 HD2 0.03 0.14 0.08 -0.04 3.22 3.43 2qtgA1 ARG 81 HD3 0.03 -0.06 0.00 -0.04 3.22 3.16 2qtgA1 ASP 82 H 0.05 0.66 0.20 -0.55 8.40 8.76 2qtgA1 ASP 82 HA 0.06 0.10 0.52 -0.75 4.63 4.56 2qtgA1 ASP 82 HB2 0.05 0.14 0.08 -0.04 2.71 2.93 2qtgA1 ASP 82 HB3 0.04 -0.22 0.13 -0.04 2.70 2.60 2qtgA1 ALA 83 H 0.03 0.15 0.22 -0.55 8.40 8.25 2qtgA1 ALA 83 HA 0.01 0.18 0.40 -0.75 4.34 4.18 2qtgA1 ALA 83 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 2qtgA1 ALA 84 H 0.02 -0.00 -0.03 -0.55 8.40 7.83 2qtgA1 ALA 84 HA 0.01 0.23 0.73 -0.75 4.34 4.55 2qtgA1 ALA 84 HB3 0.01 0.00 0.06 -0.04 1.41 1.44 2qtgA1 LEU 85 H 0.02 -0.06 -0.19 -0.55 8.37 7.60 2qtgA1 LEU 85 HA 0.01 0.30 0.85 -0.75 4.35 4.77 2qtgA1 LEU 85 HB2 0.02 -0.07 0.02 -0.04 1.64 1.57 2qtgA1 LEU 85 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 2qtgA1 LEU 85 HG 0.02 -0.01 -0.01 -0.04 1.64 1.60 2qtgA1 LEU 85 HD13 0.01 0.05 -0.06 -0.04 0.93 0.90 2qtgA1 LEU 85 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.75 2qtgA1 GLY 86 H 0.02 0.30 -0.07 -0.55 8.43 8.14 2qtgA1 GLY 86 HA2 0.03 0.17 0.29 -0.51 4.01 3.99 2qtgA1 GLY 86 HA3 0.02 0.08 0.31 -0.51 4.01 3.91 2qtgA1 ILE 87 H 0.03 -0.02 -0.34 -0.55 8.25 7.37 2qtgA1 ILE 87 HA 0.03 0.19 0.75 -0.75 4.18 4.41 2qtgA1 ILE 87 HB 0.03 -0.08 0.14 -0.04 1.89 1.94 2qtgA1 ILE 87 HG12 0.03 0.03 -0.02 -0.04 1.49 1.48 2qtgA1 ILE 87 HG13 0.03 -0.05 -0.10 -0.04 1.21 1.04 2qtgA1 ILE 87 HG23 0.02 0.05 -0.04 -0.04 0.93 0.92 2qtgA1 ILE 87 HD13 0.04 -0.01 -0.18 -0.04 0.88 0.68 2qtgA1 ASP 88 H 0.04 0.08 0.15 -0.55 8.40 8.12 2qtgA1 ASP 88 HA 0.06 0.21 0.37 -0.75 4.63 4.52 2qtgA1 ASP 88 HB2 0.05 -0.05 0.15 -0.04 2.71 2.82 2qtgA1 ASP 88 HB3 0.05 0.18 0.02 -0.04 2.70 2.91 2qtgA1 SER 89 H 0.08 0.66 0.21 -0.55 8.46 8.86 2qtgA1 SER 89 HA 0.06 0.03 0.47 -0.75 4.49 4.30 2qtgA1 SER 89 HB2 0.12 0.07 -0.03 -0.04 3.95 4.07 2qtgA1 SER 89 HB3 0.11 -0.06 0.12 -0.04 3.93 4.06 2qtgA1 VAL 90 H 0.05 0.47 0.13 -0.55 8.24 8.34 2qtgA1 VAL 90 HA 0.04 0.02 0.30 -0.75 4.13 3.73 2qtgA1 VAL 90 HB 0.04 -0.10 0.07 -0.04 2.12 2.08 2qtgA1 VAL 90 HG13 0.04 0.01 -0.07 -0.04 0.97 0.90 2qtgA1 VAL 90 HG23 0.04 0.04 -0.00 -0.04 0.95 0.98 2qtgA1 GLY 91 H 0.04 -0.01 0.05 -0.55 8.43 7.96 2qtgA1 GLY 91 HA2 0.04 0.15 0.35 -0.51 4.01 4.04 2qtgA1 GLY 91 HA3 0.04 0.16 0.61 -0.51 4.01 4.30 2qtgA1 THR 92 H 0.04 0.11 0.20 -0.55 8.28 8.08 2qtgA1 THR 92 HA 0.07 0.03 0.23 -0.75 4.39 3.96 2qtgA1 THR 92 HB 0.12 0.02 0.02 -0.04 4.32 4.44 2qtgA1 THR 92 HG23 0.15 -0.01 -0.11 -0.04 1.22 1.21 2qtgA1 VAL 93 H 0.04 0.07 -0.08 -0.55 8.24 7.72 2qtgA1 VAL 93 HA 0.04 0.08 0.40 -0.75 4.13 3.90 2qtgA1 VAL 93 HB 0.04 0.03 0.10 -0.04 2.12 2.25 2qtgA1 VAL 93 HG13 0.06 0.02 -0.11 -0.04 0.97 0.90 2qtgA1 VAL 93 HG23 0.01 -0.01 0.01 -0.04 0.95 0.93 2qtgA1 PRO 94 HA 0.11 0.06 0.48 -0.51 4.44 4.58 2qtgA1 PRO 94 HB2 0.04 0.17 0.04 -0.04 2.28 2.50 2qtgA1 PRO 94 HB3 0.12 0.01 0.08 -0.04 2.02 2.19 2qtgA1 PRO 94 HG2 0.08 0.16 -0.07 -0.04 2.03 2.16 2qtgA1 PRO 94 HG3 0.11 -0.02 0.02 -0.04 2.03 2.10 2qtgA1 PRO 94 HD2 0.05 0.18 -0.26 -0.04 3.68 3.61 2qtgA1 PRO 94 HD3 0.06 -0.01 0.06 -0.04 3.65 3.71 2qtgA1 ALA 95 H 0.02 0.40 -0.25 -0.55 8.40 8.02 2qtgA1 ALA 95 HA -0.07 0.01 0.34 -0.75 4.34 3.87 2qtgA1 ALA 95 HB3 0.02 -0.01 0.01 -0.04 1.41 1.40 2qtgA1 SER 96 H 0.04 0.60 -0.14 -0.55 8.46 8.42 2qtgA1 SER 96 HA 0.08 0.02 0.34 -0.75 4.49 4.18 2qtgA1 SER 96 HB2 0.14 0.00 0.05 -0.04 3.95 4.10 2qtgA1 SER 96 HB3 0.09 0.05 0.10 -0.04 3.93 4.13 2qtgA1 LEU 97 H 0.02 0.48 -0.18 -0.55 8.37 8.15 2qtgA1 LEU 97 HA 0.11 0.03 0.40 -0.75 4.35 4.14 2qtgA1 LEU 97 HB2 0.12 0.07 0.18 -0.04 1.64 1.97 2qtgA1 LEU 97 HB3 0.39 -0.01 0.01 -0.04 1.64 1.98 2qtgA1 LEU 97 HG 0.10 0.10 0.04 -0.04 1.64 1.84 2qtgA1 LEU 97 HD13 0.24 -0.03 -0.06 -0.04 0.93 1.04 2qtgA1 LEU 97 HD23 0.13 -0.01 -0.01 -0.04 0.89 0.96 2qtgA1 ILE 98 H -0.37 0.73 0.02 -0.55 8.25 8.08 2qtgA1 ILE 98 HA -1.19 0.07 0.45 -0.75 4.18 2.76 2qtgA1 ILE 98 HB -0.59 -0.05 -0.09 -0.04 1.89 1.12 2qtgA1 ILE 98 HG12 -0.27 0.14 0.07 -0.04 1.49 1.39 2qtgA1 ILE 98 HG13 -0.23 0.04 -0.19 -0.04 1.21 0.80 2qtgA1 ILE 98 HG23 -1.76 0.01 -0.08 -0.04 0.93 -0.93 2qtgA1 ILE 98 HD13 -0.18 -0.05 -0.25 -0.04 0.88 0.35 2qtgA1 THR 99 H -0.11 0.46 -0.37 -0.55 8.28 7.71 2qtgA1 THR 99 HA -0.08 0.00 0.26 -0.75 4.39 3.82 2qtgA1 THR 99 HB 0.04 0.10 0.11 -0.04 4.32 4.53 2qtgA1 THR 99 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.04 2qtgA1 PHE 100 H 0.14 0.59 -0.05 -0.55 8.34 8.47 2qtgA1 PHE 100 HA -0.01 0.05 0.44 -0.75 4.62 4.34 2qtgA1 PHE 100 HB2 0.03 0.02 0.14 -0.04 3.15 3.29 2qtgA1 PHE 100 HB3 0.03 0.07 0.19 -0.04 3.06 3.30 2qtgA1 PHE 100 HD2 0.05 0.02 -0.05 -0.04 7.28 7.26 2qtgA1 PHE 100 HE2 0.04 0.01 -0.04 -0.04 7.38 7.34 2qtgA1 PHE 100 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 2qtgA1 ALA 101 H 0.09 0.53 -0.17 -0.55 8.40 8.29 2qtgA1 ALA 101 HA -0.03 0.04 0.30 -0.75 4.34 3.89 2qtgA1 ALA 101 HB3 0.28 0.02 0.09 -0.04 1.41 1.75 2qtgA1 SER 102 H -0.09 0.47 -0.28 -0.55 8.46 8.01 2qtgA1 SER 102 HA -0.03 -0.00 0.45 -0.75 4.49 4.16 2qtgA1 SER 102 HB2 -0.08 0.09 0.09 -0.04 3.95 4.01 2qtgA1 SER 102 HB3 -0.05 -0.06 -0.09 -0.04 3.93 3.68 2qtgA1 ILE 103 H -0.10 0.62 -0.11 -0.55 8.25 8.11 2qtgA1 ILE 103 HA -0.09 0.02 0.46 -0.75 4.18 3.82 2qtgA1 ILE 103 HB -0.16 0.08 0.14 -0.04 1.89 1.91 2qtgA1 ILE 103 HG12 -0.08 0.01 -0.05 -0.04 1.49 1.32 2qtgA1 ILE 103 HG13 -0.07 0.02 0.01 -0.04 1.21 1.12 2qtgA1 ILE 103 HG23 -0.10 0.01 -0.12 -0.04 0.93 0.67 2qtgA1 ILE 103 HD13 -0.04 -0.03 -0.18 -0.04 0.88 0.59 2qtgA1 GLN 104 H -0.25 0.46 -0.18 -0.55 8.47 7.95 2qtgA1 GLN 104 HA -0.15 0.05 0.32 -0.75 4.36 3.82 2qtgA1 GLN 104 HB2 -0.29 0.04 0.12 -0.04 2.15 1.98 2qtgA1 GLN 104 HB3 -0.17 -0.04 0.01 -0.04 2.02 1.78 2qtgA1 GLN 104 HG2 -0.31 -0.00 -0.01 -0.04 2.40 2.04 2qtgA1 GLN 104 HG3 -0.82 0.12 0.04 -0.04 2.39 1.69 2qtgA1 GLN 104 HE21 0.05 -0.06 -0.02 -0.04 6.97 6.90 2qtgA1 GLN 104 HE22 -0.18 0.03 -0.02 -0.04 7.69 7.48 2qtgA1 ALA 105 H -0.07 0.43 -0.14 -0.55 8.40 8.07 2qtgA1 ALA 105 HA -0.03 0.06 0.48 -0.75 4.34 4.10 2qtgA1 ALA 105 HB3 0.01 -0.02 0.08 -0.04 1.41 1.44 2qtgA1 LEU 106 H -0.04 0.54 -0.05 -0.55 8.37 8.27 2qtgA1 LEU 106 HA -0.02 0.10 0.44 -0.75 4.35 4.12 2qtgA1 LEU 106 HB2 -0.02 0.09 -0.03 -0.04 1.64 1.64 2qtgA1 LEU 106 HB3 0.01 -0.08 -0.01 -0.04 1.64 1.52 2qtgA1 LEU 106 HG -0.00 0.02 0.01 -0.04 1.64 1.62 2qtgA1 LEU 106 HD13 0.02 -0.04 -0.08 -0.04 0.93 0.79 2qtgA1 LEU 106 HD23 -0.00 -0.01 -0.20 -0.04 0.89 0.64 2qtgA1 LYS 107 H -0.05 0.35 -0.16 -0.55 8.42 8.00 2qtgA1 LYS 107 HA -0.05 0.15 0.33 -0.75 4.32 3.99 2qtgA1 LYS 107 HB2 -0.03 -0.01 -0.01 -0.04 1.87 1.78 2qtgA1 LYS 107 HB3 -0.04 -0.05 0.08 -0.04 1.79 1.75 2qtgA1 LYS 107 HG2 -0.04 0.07 -0.34 -0.04 1.46 1.11 2qtgA1 LYS 107 HG3 -0.03 -0.09 -0.10 -0.04 1.46 1.19 2qtgA1 LYS 107 HD2 -0.04 -0.10 -0.00 -0.04 1.69 1.50 2qtgA1 LYS 107 HD3 -0.06 0.13 0.02 -0.04 1.68 1.73 2qtgA1 LYS 107 HE2 -0.05 -0.10 0.03 -0.04 2.99 2.83 2qtgA1 LYS 107 HE3 -0.05 0.40 0.08 -0.04 2.99 3.37 2qtgA1 PRO 108 HA -0.04 0.05 0.33 -0.51 4.44 4.27 2qtgA1 PRO 108 HB2 -0.09 0.00 -0.12 -0.04 2.28 2.03 2qtgA1 PRO 108 HB3 -0.05 -0.05 -0.19 -0.04 2.02 1.69 2qtgA1 PRO 108 HG2 -0.08 0.02 -0.16 -0.04 2.03 1.77 2qtgA1 PRO 108 HG3 -0.06 -0.05 -0.16 -0.04 2.03 1.72 2qtgA1 PRO 108 HD2 -0.07 0.12 0.10 -0.04 3.68 3.79 2qtgA1 PRO 108 HD3 -0.05 0.10 -0.12 -0.04 3.65 3.54 2qtgA1 ASP 109 H -0.07 0.35 0.34 -0.55 8.40 8.48 2qtgA1 ASP 109 HA -0.09 0.16 0.79 -0.75 4.63 4.74 2qtgA1 ASP 109 HB2 -0.08 0.02 0.23 -0.04 2.71 2.83 2qtgA1 ASP 109 HB3 -0.10 -0.01 0.17 -0.04 2.70 2.72 2qtgA1 ILE 110 H -0.12 0.22 0.07 -0.55 8.25 7.87 2qtgA1 ILE 110 HA -0.21 0.28 0.71 -0.75 4.18 4.21 2qtgA1 ILE 110 HB -0.24 0.10 -0.28 -0.04 1.89 1.43 2qtgA1 ILE 110 HG12 -0.21 -0.05 -0.32 -0.04 1.49 0.87 2qtgA1 ILE 110 HG13 -0.24 0.07 -0.15 -0.04 1.21 0.85 2qtgA1 ILE 110 HG23 -0.14 -0.02 -0.10 -0.04 0.93 0.62 2qtgA1 ILE 110 HD13 -0.16 -0.01 -0.16 -0.04 0.88 0.51 2qtgA1 ILE 111 H -0.20 0.74 0.31 -0.55 8.25 8.55 2qtgA1 ILE 111 HA -0.20 0.26 1.03 -0.75 4.18 4.50 2qtgA1 ILE 111 HB -0.19 0.01 0.15 -0.04 1.89 1.82 2qtgA1 ILE 111 HG12 -0.13 0.08 -0.19 -0.04 1.49 1.21 2qtgA1 ILE 111 HG13 -0.10 -0.03 -0.09 -0.04 1.21 0.94 2qtgA1 ILE 111 HG23 -0.18 -0.05 -0.22 -0.04 0.93 0.44 2qtgA1 ILE 111 HD13 -0.10 0.00 -0.11 -0.04 0.88 0.63 2qtgA1 ILE 112 H -0.37 0.81 0.36 -0.55 8.25 8.50 2qtgA1 ILE 112 HA -0.36 0.29 0.96 -0.75 4.18 4.32 2qtgA1 ILE 112 HB -1.30 -0.04 0.08 -0.04 1.89 0.58 2qtgA1 ILE 112 HG12 -0.35 0.04 -0.30 -0.04 1.49 0.84 2qtgA1 ILE 112 HG13 -0.59 0.03 -0.33 -0.04 1.21 0.29 2qtgA1 ILE 112 HG23 -0.22 -0.03 -0.30 -0.04 0.93 0.33 2qtgA1 ILE 112 HD13 -0.53 0.01 -0.19 -0.04 0.88 0.13 2qtgA1 ASN 113 H -0.39 0.61 0.26 -0.55 8.53 8.46 2qtgA1 ASN 113 HA -0.04 0.25 0.91 -0.75 4.76 5.13 2qtgA1 ASN 113 HB2 -0.13 0.00 0.07 -0.04 2.88 2.78 2qtgA1 ASN 113 HB3 -0.17 -0.01 0.19 -0.04 2.79 2.76 2qtgA1 ASN 113 HD21 0.07 -0.23 -0.09 -0.04 7.03 6.74 2qtgA1 ASN 113 HD22 0.04 0.59 0.19 -0.04 7.74 8.52 2qtgA1 ALA 114 H 0.09 0.39 0.19 -0.55 8.40 8.53 2qtgA1 ALA 114 HA 0.11 0.34 1.06 -0.75 4.34 5.09 2qtgA1 ALA 114 HB3 0.21 0.00 -0.01 -0.04 1.41 1.57 2qtgA1 GLY 115 H 0.08 0.69 0.41 -0.55 8.43 9.07 2qtgA1 GLY 115 HA2 0.05 0.03 0.40 -0.51 4.01 3.97 2qtgA1 GLY 115 HA3 0.05 -0.05 0.54 -0.51 4.01 4.05 2qtgA1 THR 116 H 0.03 0.02 0.22 -0.55 8.28 8.00 2qtgA1 THR 116 HA 0.01 0.38 0.87 -0.75 4.39 4.90 2qtgA1 THR 116 HB -0.02 0.01 0.18 -0.04 4.32 4.46 2qtgA1 THR 116 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 2qtgA1 CYS 117 H -0.02 0.49 0.40 -0.55 8.50 8.82 2qtgA1 CYS 117 HA -0.02 0.07 0.71 -0.75 4.58 4.58 2qtgA1 CYS 117 HB2 -0.05 0.08 0.06 -0.04 2.97 3.02 2qtgA1 CYS 117 HB3 -0.02 -0.01 -0.34 -0.04 2.97 2.56 2qtgA1 GLY 118 H -0.06 0.62 0.38 -0.55 8.43 8.82 2qtgA1 GLY 118 HA2 -0.14 0.18 0.84 -0.51 4.01 4.39 2qtgA1 GLY 118 HA3 -0.16 0.03 0.39 -0.51 4.01 3.75 2qtgA1 GLY 119 H -0.24 0.47 0.44 -0.55 8.43 8.56 2qtgA1 GLY 119 HA2 -0.20 0.38 0.83 -0.51 4.01 4.50 2qtgA1 GLY 119 HA3 -0.18 0.03 0.27 -0.51 4.01 3.63 2qtgA1 PHE 120 H 0.06 0.64 0.22 -0.55 8.34 8.70 2qtgA1 PHE 120 HA -0.04 -0.03 0.92 -0.75 4.62 4.71 2qtgA1 PHE 120 HB2 -0.06 0.15 0.21 -0.04 3.15 3.40 2qtgA1 PHE 120 HB3 -0.04 -0.08 0.06 -0.04 3.06 2.97 2qtgA1 PHE 120 HD2 -0.06 0.07 -0.18 -0.04 7.28 7.06 2qtgA1 PHE 120 HE2 -0.07 0.02 -0.25 -0.04 7.38 7.03 2qtgA1 PHE 120 HZ -0.09 -0.01 -0.17 -0.04 7.32 7.01 2qtgA1 LYS 121 H 0.01 0.12 0.09 -0.55 8.42 8.10 2qtgA1 LYS 121 HA 0.04 0.35 0.57 -0.75 4.32 4.52 2qtgA1 LYS 121 HB2 0.03 0.09 0.09 -0.04 1.87 2.03 2qtgA1 LYS 121 HB3 0.01 -0.01 0.09 -0.04 1.79 1.83 2qtgA1 LYS 121 HG2 0.02 -0.05 -0.06 -0.04 1.46 1.33 2qtgA1 LYS 121 HG3 0.04 0.01 -0.07 -0.04 1.46 1.40 2qtgA1 LYS 121 HD2 0.02 0.03 -0.03 -0.04 1.69 1.66 2qtgA1 LYS 121 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 2qtgA1 LYS 121 HE2 0.01 0.06 0.07 -0.04 2.99 3.09 2qtgA1 LYS 121 HE3 0.02 0.02 0.02 -0.04 2.99 3.02 2qtgA1 VAL 122 H 0.12 0.02 -0.22 -0.55 8.24 7.61 2qtgA1 VAL 122 HA 0.04 0.17 0.48 -0.75 4.13 4.07 2qtgA1 VAL 122 HB 0.02 0.07 0.11 -0.04 2.12 2.29 2qtgA1 VAL 122 HG13 0.05 -0.00 0.02 -0.04 0.97 0.99 2qtgA1 VAL 122 HG23 0.04 -0.01 -0.10 -0.04 0.95 0.85 2qtgA1 LYS 123 H 0.11 0.24 -0.40 -0.55 8.42 7.82 2qtgA1 LYS 123 HA 0.04 0.21 0.81 -0.75 4.32 4.62 2qtgA1 LYS 123 HB2 0.09 -0.01 0.16 -0.04 1.87 2.07 2qtgA1 LYS 123 HB3 0.04 0.00 0.19 -0.04 1.79 1.98 2qtgA1 LYS 123 HG2 -0.01 -0.16 -0.07 -0.04 1.46 1.18 2qtgA1 LYS 123 HG3 -0.04 0.19 0.04 -0.04 1.46 1.61 2qtgA1 LYS 123 HD2 -0.02 0.06 -0.06 -0.04 1.69 1.63 2qtgA1 LYS 123 HD3 -0.10 0.00 -0.12 -0.04 1.68 1.43 2qtgA1 LYS 123 HE2 -0.05 0.09 -0.25 -0.04 2.99 2.74 2qtgA1 LYS 123 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 2qtgA1 GLY 124 H 0.08 0.29 -0.32 -0.55 8.43 7.93 2qtgA1 GLY 124 HA2 0.07 0.06 0.24 -0.51 4.01 3.87 2qtgA1 GLY 124 HA3 0.10 0.12 0.48 -0.51 4.01 4.19 2qtgA1 ALA 125 H 0.10 0.31 -0.02 -0.55 8.40 8.24 2qtgA1 ALA 125 HA 0.32 0.11 0.46 -0.75 4.34 4.48 2qtgA1 ALA 125 HB3 -0.04 -0.03 -0.20 -0.04 1.41 1.10 2qtgA1 ASN 126 H 0.15 0.21 0.17 -0.55 8.53 8.52 2qtgA1 ASN 126 HA 0.02 0.10 0.68 -0.75 4.76 4.80 2qtgA1 ASN 126 HB2 0.04 -0.00 0.03 -0.04 2.88 2.91 2qtgA1 ASN 126 HB3 0.02 0.06 0.04 -0.04 2.79 2.86 2qtgA1 ASN 126 HD21 0.02 0.02 -0.08 -0.04 7.03 6.96 2qtgA1 ASN 126 HD22 0.02 0.00 -0.03 -0.04 7.74 7.69 2qtgA1 ILE 127 H -0.01 0.09 0.05 -0.55 8.25 7.84 2qtgA1 ILE 127 HA -0.02 0.17 0.35 -0.75 4.18 3.92 2qtgA1 ILE 127 HB -0.03 -0.01 0.08 -0.04 1.89 1.89 2qtgA1 ILE 127 HG12 -0.03 -0.09 -0.04 -0.04 1.49 1.29 2qtgA1 ILE 127 HG13 -0.04 0.01 -0.01 -0.04 1.21 1.13 2qtgA1 ILE 127 HG23 -0.07 0.02 -0.03 -0.04 0.93 0.81 2qtgA1 ILE 127 HD13 -0.08 0.00 -0.31 -0.04 0.88 0.45 2qtgA1 GLY 128 H -0.01 0.64 0.28 -0.55 8.43 8.79 2qtgA1 GLY 128 HA2 -0.00 -0.04 0.28 -0.51 4.01 3.73 2qtgA1 GLY 128 HA3 -0.00 0.12 0.55 -0.51 4.01 4.16 2qtgA1 ASP 129 H 0.05 0.40 -0.40 -0.55 8.40 7.90 2qtgA1 ASP 129 HA 0.01 0.08 0.53 -0.75 4.63 4.49 2qtgA1 ASP 129 HB2 0.26 0.01 0.17 -0.04 2.71 3.11 2qtgA1 ASP 129 HB3 0.09 0.01 -0.07 -0.04 2.70 2.69 2qtgA1 VAL 130 H -0.01 0.22 0.17 -0.55 8.24 8.07 2qtgA1 VAL 130 HA 0.13 0.19 0.85 -0.75 4.13 4.54 2qtgA1 VAL 130 HB 0.01 0.04 0.09 -0.04 2.12 2.22 2qtgA1 VAL 130 HG13 0.07 -0.01 -0.27 -0.04 0.97 0.72 2qtgA1 VAL 130 HG23 0.03 0.05 -0.28 -0.04 0.95 0.71 2qtgA1 PHE 131 H 0.34 0.73 0.16 -0.55 8.34 9.02 2qtgA1 PHE 131 HA 0.01 0.24 0.72 -0.75 4.62 4.83 2qtgA1 PHE 131 HB2 0.01 -0.03 -0.01 -0.04 3.15 3.08 2qtgA1 PHE 131 HB3 0.01 0.09 -0.24 -0.04 3.06 2.87 2qtgA1 PHE 131 HD2 0.00 -0.00 -0.39 -0.04 7.28 6.85 2qtgA1 PHE 131 HE2 0.00 0.04 -0.15 -0.04 7.38 7.23 2qtgA1 PHE 131 HZ 0.01 0.07 -0.25 -0.04 7.32 7.11 2qtgA1 LEU 132 H 0.04 0.67 0.30 -0.55 8.37 8.83 2qtgA1 LEU 132 HA 0.10 0.30 0.90 -0.75 4.35 4.90 2qtgA1 LEU 132 HB2 0.01 0.01 0.09 -0.04 1.64 1.71 2qtgA1 LEU 132 HB3 0.03 -0.03 0.07 -0.04 1.64 1.67 2qtgA1 LEU 132 HG 0.07 0.05 -0.03 -0.04 1.64 1.68 2qtgA1 LEU 132 HD13 0.04 0.04 0.04 -0.04 0.93 1.00 2qtgA1 LEU 132 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.80 2qtgA1 VAL 133 H 0.18 0.25 0.22 -0.55 8.24 8.34 2qtgA1 VAL 133 HA 0.07 0.16 0.86 -0.75 4.13 4.46 2qtgA1 VAL 133 HB 0.13 -0.03 0.09 -0.04 2.12 2.27 2qtgA1 VAL 133 HG13 -0.32 -0.02 -0.17 -0.04 0.97 0.42 2qtgA1 VAL 133 HG23 -0.03 0.00 -0.23 -0.04 0.95 0.65 2qtgA1 SER 134 H 0.03 0.36 0.29 -0.55 8.46 8.59 2qtgA1 SER 134 HA 0.03 0.16 0.66 -0.75 4.49 4.59 2qtgA1 SER 134 HB2 0.00 0.04 -0.02 -0.04 3.95 3.93 2qtgA1 SER 134 HB3 0.02 -0.00 0.04 -0.04 3.93 3.95 2qtgA1 ASP 135 H -0.05 0.19 0.22 -0.55 8.40 8.22 2qtgA1 ASP 135 HA -0.03 0.08 0.68 -0.75 4.63 4.61 2qtgA1 ASP 135 HB2 -0.03 0.17 0.10 -0.04 2.71 2.91 2qtgA1 ASP 135 HB3 -0.01 0.09 -0.02 -0.04 2.70 2.71 2qtgA1 VAL 136 H -0.09 0.80 0.41 -0.55 8.24 8.80 2qtgA1 VAL 136 HA -0.23 0.00 1.01 -0.75 4.13 4.15 2qtgA1 VAL 136 HB -0.41 0.00 -0.20 -0.04 2.12 1.47 2qtgA1 VAL 136 HG13 -0.14 0.04 -0.06 -0.04 0.97 0.78 2qtgA1 VAL 136 HG23 -0.43 -0.05 -0.19 -0.04 0.95 0.25 2qtgA1 VAL 137 H -0.20 0.52 0.44 -0.55 8.24 8.45 2qtgA1 VAL 137 HA -0.14 0.35 0.57 -0.75 4.13 4.16 2qtgA1 VAL 137 HB -0.01 0.18 0.19 -0.04 2.12 2.43 2qtgA1 VAL 137 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.79 2qtgA1 VAL 137 HG23 -0.03 -0.04 -0.13 -0.04 0.95 0.71 2qtgA1 PHE 138 H 0.04 0.83 0.27 -0.55 8.34 8.93 2qtgA1 PHE 138 HA -0.17 0.08 1.03 -0.75 4.62 4.80 2qtgA1 PHE 138 HB2 -0.12 0.40 0.10 -0.04 3.15 3.49 2qtgA1 PHE 138 HB3 -0.16 -0.32 0.08 -0.04 3.06 2.62 2qtgA1 PHE 138 HD2 -0.16 0.08 -0.18 -0.04 7.28 6.98 2qtgA1 PHE 138 HE2 -0.13 -0.01 -0.14 -0.04 7.38 7.05 2qtgA1 PHE 138 HZ -0.11 0.01 -0.31 -0.04 7.32 6.87 2qtgA1 HIS 139 H -0.44 0.54 0.24 -0.55 8.41 8.20 2qtgA1 HIS 139 HA 0.05 0.35 0.92 -0.75 4.63 5.19 2qtgA1 HIS 139 HB2 0.03 -0.03 0.11 -0.04 3.26 3.32 2qtgA1 HIS 139 HB3 0.02 0.07 -0.10 -0.04 3.20 3.14 2qtgA1 HIS 139 HD2 0.04 -0.08 -0.18 -0.04 6.97 6.71 2qtgA1 HIS 139 HE1 0.02 0.16 -0.22 -0.04 7.75 7.66 2qtgA1 ASP 140 H -0.05 0.14 0.08 -0.55 8.40 8.02 2qtgA1 ASP 140 HA 0.04 0.23 0.82 -0.75 4.63 4.97 2qtgA1 ASP 140 HB2 0.01 0.04 0.17 -0.04 2.71 2.89 2qtgA1 ASP 140 HB3 0.07 -0.03 -0.07 -0.04 2.70 2.63 2qtgA1 ARG 141 H -0.03 0.22 -0.34 -0.55 8.46 7.75 2qtgA1 ARG 141 HA -0.11 0.21 0.88 -0.75 4.34 4.55 2qtgA1 ARG 141 HB2 -0.24 0.22 0.15 -0.04 1.90 2.00 2qtgA1 ARG 141 HB3 -0.21 -0.01 0.19 -0.04 1.80 1.72 2qtgA1 ARG 141 HG2 -0.67 0.07 -0.00 -0.04 1.67 1.03 2qtgA1 ARG 141 HG3 -0.32 0.03 0.01 -0.04 1.67 1.35 2qtgA1 ARG 141 HD2 -0.34 -0.11 -0.35 -0.04 3.22 2.38 2qtgA1 ARG 141 HD3 -1.06 0.01 -0.08 -0.04 3.22 2.05 2qtgA1 ARG 142 H -0.02 0.20 -0.28 -0.55 8.46 7.80 2qtgA1 ARG 142 HA 0.02 0.10 0.51 -0.75 4.34 4.21 2qtgA1 ARG 142 HB2 0.01 0.00 0.08 -0.04 1.90 1.94 2qtgA1 ARG 142 HB3 0.01 0.02 -0.03 -0.04 1.80 1.76 2qtgA1 ARG 142 HG2 0.03 0.08 -0.15 -0.04 1.67 1.58 2qtgA1 ARG 142 HG3 0.02 -0.09 -0.14 -0.04 1.67 1.41 2qtgA1 ARG 142 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 2qtgA1 ARG 142 HD3 0.03 -0.00 -0.06 -0.04 3.22 3.15 2qtgA1 ILE 143 H 0.04 0.22 0.01 -0.55 8.25 7.98 2qtgA1 ILE 143 HA 0.01 0.23 0.80 -0.75 4.18 4.47 2qtgA1 ILE 143 HB 0.17 -0.01 -0.12 -0.04 1.89 1.90 2qtgA1 ILE 143 HG12 0.04 0.06 -0.32 -0.04 1.49 1.23 2qtgA1 ILE 143 HG13 0.05 -0.01 -0.62 -0.04 1.21 0.59 2qtgA1 ILE 143 HG23 0.00 -0.00 -0.09 -0.04 0.93 0.80 2qtgA1 ILE 143 HD13 0.25 0.02 -0.08 -0.04 0.88 1.03 2qtgA1 PRO 144 HA 0.04 0.08 0.31 -0.51 4.44 4.35 2qtgA1 PRO 144 HB2 0.01 0.04 0.17 -0.04 2.28 2.46 2qtgA1 PRO 144 HB3 0.02 0.01 0.02 -0.04 2.02 2.02 2qtgA1 PRO 144 HG2 -0.00 0.05 0.05 -0.04 2.03 2.08 2qtgA1 PRO 144 HG3 0.00 0.03 -0.01 -0.04 2.03 2.01 2qtgA1 PRO 144 HD2 -0.01 0.12 -0.01 -0.04 3.68 3.74 2qtgA1 PRO 144 HD3 0.00 0.17 -0.25 -0.04 3.65 3.54 2qtgA1 ILE 145 H 0.07 0.63 0.18 -0.55 8.25 8.58 2qtgA1 ILE 145 HA 0.03 0.18 0.61 -0.75 4.18 4.25 2qtgA1 ILE 145 HB -0.00 0.05 0.12 -0.04 1.89 2.01 2qtgA1 ILE 145 HG12 -0.06 -0.06 -0.16 -0.04 1.49 1.17 2qtgA1 ILE 145 HG13 0.08 0.02 -0.16 -0.04 1.21 1.11 2qtgA1 ILE 145 HG23 -0.06 -0.01 -0.19 -0.04 0.93 0.63 2qtgA1 ILE 145 HD13 -0.58 0.01 -0.06 -0.04 0.88 0.20 2qtgA1 PRO 146 HA 0.07 -0.01 0.38 -0.51 4.44 4.37 2qtgA1 PRO 146 HB2 0.07 0.06 0.07 -0.04 2.28 2.44 2qtgA1 PRO 146 HB3 0.05 0.05 0.12 -0.04 2.02 2.19 2qtgA1 PRO 146 HG2 0.04 0.08 0.10 -0.04 2.03 2.21 2qtgA1 PRO 146 HG3 0.04 0.06 0.09 -0.04 2.03 2.18 2qtgA1 PRO 146 HD2 0.06 0.13 0.20 -0.04 3.68 4.03 2qtgA1 PRO 146 HD3 0.04 0.17 0.22 -0.04 3.65 4.03 2qtgA1 MET 147 H 0.06 0.14 0.22 -0.55 8.47 8.34 2qtgA1 MET 147 HA 0.03 -0.02 0.44 -0.75 4.52 4.22 2qtgA1 MET 147 HB2 -0.04 0.23 0.04 -0.04 2.15 2.34 2qtgA1 MET 147 HB3 -0.09 0.02 0.12 -0.04 2.03 2.04 2qtgA1 MET 147 HG2 0.02 -0.05 -0.20 -0.04 2.63 2.36 2qtgA1 MET 147 HG3 -0.02 0.06 -0.03 -0.04 2.56 2.53 2qtgA1 MET 147 HE3 -0.01 0.01 0.06 -0.04 2.10 2.11 2qtgA1 PHE 148 H 0.30 0.50 -0.65 -0.55 8.34 7.94 2qtgA1 PHE 148 HA 0.09 0.10 0.70 -0.75 4.62 4.75 2qtgA1 PHE 148 HB2 0.03 0.07 0.01 -0.04 3.15 3.22 2qtgA1 PHE 148 HB3 0.06 -0.03 -0.01 -0.04 3.06 3.04 2qtgA1 PHE 148 HD2 -0.02 0.10 -0.00 -0.04 7.28 7.32 2qtgA1 PHE 148 HE2 -0.08 0.00 -0.02 -0.04 7.38 7.25 2qtgA1 PHE 148 HZ -0.07 0.00 -0.02 -0.04 7.32 7.20 2qtgA1 ASP 149 H 0.17 0.31 0.07 -0.55 8.40 8.40 2qtgA1 ASP 149 HA 0.11 0.05 0.56 -0.75 4.63 4.60 2qtgA1 ASP 149 HB2 0.06 -0.01 0.00 -0.04 2.71 2.72 2qtgA1 ASP 149 HB3 0.07 0.09 0.15 -0.04 2.70 2.97 2qtgA1 LEU 150 H 0.08 0.03 -0.22 -0.55 8.37 7.71 2qtgA1 LEU 150 HA 0.05 0.08 0.43 -0.75 4.35 4.17 2qtgA1 LEU 150 HB2 0.06 0.09 0.04 -0.04 1.64 1.79 2qtgA1 LEU 150 HB3 0.05 0.06 0.04 -0.04 1.64 1.74 2qtgA1 LEU 150 HG 0.05 -0.16 0.07 -0.04 1.64 1.56 2qtgA1 LEU 150 HD13 0.03 0.02 0.05 -0.04 0.93 0.99 2qtgA1 LEU 150 HD23 0.03 0.02 -0.01 -0.04 0.89 0.89 2qtgA1 TYR 151 H 0.16 0.23 -0.28 -0.55 8.29 7.85 2qtgA1 TYR 151 HA 0.02 0.04 0.52 -0.75 4.56 4.39 2qtgA1 TYR 151 HB2 -0.09 0.04 0.17 -0.04 3.06 3.15 2qtgA1 TYR 151 HB3 -0.03 0.05 0.23 -0.04 2.98 3.19 2qtgA1 TYR 151 HD2 0.04 0.02 -0.01 -0.04 7.15 7.17 2qtgA1 TYR 151 HE2 0.02 -0.01 -0.04 -0.04 6.85 6.77 2qtgA1 GLY 152 H 0.12 0.58 -0.14 -0.55 8.43 8.45 2qtgA1 GLY 152 HA2 -0.28 -0.08 0.45 -0.51 4.01 3.60 2qtgA1 GLY 152 HA3 -0.03 0.22 0.37 -0.51 4.01 4.07 2qtgA1 VAL 153 H 0.03 0.27 -0.28 -0.55 8.24 7.70 2qtgA1 VAL 153 HA 0.07 0.04 0.47 -0.75 4.13 3.95 2qtgA1 VAL 153 HB 0.04 0.15 0.20 -0.04 2.12 2.46 2qtgA1 VAL 153 HG13 0.02 -0.02 0.02 -0.04 0.97 0.95 2qtgA1 VAL 153 HG23 0.03 0.05 0.05 -0.04 0.95 1.04 2qtgA1 GLY 154 H 0.02 0.39 -0.26 -0.55 8.43 8.03 2qtgA1 GLY 154 HA2 0.07 0.08 0.30 -0.51 4.01 3.95 2qtgA1 GLY 154 HA3 0.26 -0.06 0.31 -0.51 4.01 4.01 2qtgA1 LEU 155 H 0.03 0.05 -0.17 -0.55 8.37 7.73 2qtgA1 LEU 155 HA -0.03 0.35 0.64 -0.75 4.35 4.56 2qtgA1 LEU 155 HB2 0.00 -0.02 0.07 -0.04 1.64 1.64 2qtgA1 LEU 155 HB3 0.02 -0.05 0.12 -0.04 1.64 1.68 2qtgA1 LEU 155 HG 0.00 -0.01 -0.33 -0.04 1.64 1.25 2qtgA1 LEU 155 HD13 -0.03 0.04 -0.06 -0.04 0.93 0.84 2qtgA1 LEU 155 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.79 2qtgA1 ARG 156 H -0.03 0.45 0.44 -0.55 8.46 8.76 2qtgA1 ARG 156 HA 0.03 0.14 0.70 -0.75 4.34 4.46 2qtgA1 ARG 156 HB2 0.03 -0.06 -0.01 -0.04 1.90 1.82 2qtgA1 ARG 156 HB3 0.06 0.08 -0.06 -0.04 1.80 1.85 2qtgA1 ARG 156 HG2 0.06 0.01 0.02 -0.04 1.67 1.72 2qtgA1 ARG 156 HG3 0.07 0.09 -0.52 -0.04 1.67 1.27 2qtgA1 ARG 156 HD2 0.13 -0.03 -0.22 -0.04 3.22 3.06 2qtgA1 ARG 156 HD3 0.09 0.06 -0.25 -0.04 3.22 3.08 2qtgA1 GLN 157 H 0.04 0.18 0.14 -0.55 8.47 8.28 2qtgA1 GLN 157 HA 0.02 0.06 0.88 -0.75 4.36 4.57 2qtgA1 GLN 157 HB2 0.02 -0.02 0.11 -0.04 2.15 2.23 2qtgA1 GLN 157 HB3 0.01 0.17 0.12 -0.04 2.02 2.27 2qtgA1 GLN 157 HG2 0.01 -0.09 -0.01 -0.04 2.40 2.27 2qtgA1 GLN 157 HG3 -0.00 0.01 0.02 -0.04 2.39 2.38 2qtgA1 GLN 157 HE21 -0.01 -0.02 -0.11 -0.04 6.97 6.79 2qtgA1 GLN 157 HE22 -0.00 -0.02 -0.19 -0.04 7.69 7.44 2qtgA1 ALA 158 H 0.08 0.40 0.21 -0.55 8.40 8.54 2qtgA1 ALA 158 HA 0.26 0.04 0.67 -0.75 4.34 4.55 2qtgA1 ALA 158 HB3 0.25 -0.03 0.11 -0.04 1.41 1.71 2qtgA1 PHE 159 H 0.22 0.64 0.35 -0.55 8.34 9.00 2qtgA1 PHE 159 HA 0.01 0.01 0.51 -0.75 4.62 4.40 2qtgA1 PHE 159 HB2 -0.02 -0.18 0.19 -0.04 3.15 3.09 2qtgA1 PHE 159 HB3 -0.02 -0.03 -0.06 -0.04 3.06 2.91 2qtgA1 PHE 159 HD2 -0.00 -0.04 -0.09 -0.04 7.28 7.10 2qtgA1 PHE 159 HE2 0.00 0.09 0.06 -0.04 7.38 7.49 2qtgA1 PHE 159 HZ -0.00 0.02 -0.02 -0.04 7.32 7.27 2qtgA1 SER 160 H -0.75 0.10 0.17 -0.55 8.46 7.44 2qtgA1 SER 160 HA -0.11 0.03 0.49 -0.75 4.49 4.15 2qtgA1 SER 160 HB2 -0.24 0.02 0.16 -0.04 3.95 3.86 2qtgA1 SER 160 HB3 -0.38 0.02 0.19 -0.04 3.93 3.73 2qtgA1 THR 161 H -0.01 0.14 0.10 -0.55 8.28 7.97 2qtgA1 THR 161 HA 0.09 0.21 0.74 -0.75 4.39 4.68 2qtgA1 THR 161 HB 0.08 -0.07 0.12 -0.04 4.32 4.42 2qtgA1 THR 161 HG23 0.20 0.08 -0.26 -0.04 1.22 1.21 2qtgA1 PRO 162 HA -0.01 0.06 0.35 -0.51 4.44 4.33 2qtgA1 PRO 162 HB2 0.00 0.06 -0.03 -0.04 2.28 2.27 2qtgA1 PRO 162 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 2qtgA1 PRO 162 HG2 0.02 0.07 0.03 -0.04 2.03 2.10 2qtgA1 PRO 162 HG3 -0.01 0.08 0.01 -0.04 2.03 2.07 2qtgA1 PRO 162 HD2 0.02 0.27 -0.11 -0.04 3.68 3.82 2qtgA1 PRO 162 HD3 -0.04 0.05 -0.17 -0.04 3.65 3.45 2qtgA1 ASN 163 H 0.07 0.22 -0.15 -0.55 8.53 8.13 2qtgA1 ASN 163 HA 0.05 0.06 0.53 -0.75 4.76 4.65 2qtgA1 ASN 163 HB2 0.33 0.18 0.09 -0.04 2.88 3.44 2qtgA1 ASN 163 HB3 0.35 0.02 0.01 -0.04 2.79 3.14 2qtgA1 ASN 163 HD21 0.07 -0.07 0.04 -0.04 7.03 7.03 2qtgA1 ASN 163 HD22 0.13 0.57 0.11 -0.04 7.74 8.51 2qtgA1 LEU 164 H -0.07 0.12 -0.19 -0.55 8.37 7.68 2qtgA1 LEU 164 HA -1.24 0.11 0.49 -0.75 4.35 2.96 2qtgA1 LEU 164 HB2 -0.40 0.08 0.06 -0.04 1.64 1.33 2qtgA1 LEU 164 HB3 -0.16 0.07 0.10 -0.04 1.64 1.61 2qtgA1 LEU 164 HG -0.41 0.02 -0.01 -0.04 1.64 1.19 2qtgA1 LEU 164 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 2qtgA1 LEU 164 HD23 -0.12 -0.01 -0.32 -0.04 0.89 0.39 2qtgA1 LEU 165 H -0.10 0.42 -0.17 -0.55 8.37 7.97 2qtgA1 LEU 165 HA -0.10 -0.02 0.45 -0.75 4.35 3.94 2qtgA1 LEU 165 HB2 -0.04 0.04 0.09 -0.04 1.64 1.69 2qtgA1 LEU 165 HB3 -0.04 0.08 0.10 -0.04 1.64 1.74 2qtgA1 LEU 165 HG -0.05 0.01 0.02 -0.04 1.64 1.58 2qtgA1 LEU 165 HD13 -0.02 -0.02 -0.05 -0.04 0.93 0.80 2qtgA1 LEU 165 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.67 2qtgA1 LYS 166 H -0.06 0.55 -0.03 -0.55 8.42 8.33 2qtgA1 LYS 166 HA -0.03 -0.00 0.45 -0.75 4.32 3.98 2qtgA1 GLU 167 H -0.13 0.50 -0.25 -0.55 8.60 8.17 2qtgA1 GLU 167 HA -0.02 0.02 0.44 -0.75 4.29 3.98 2qtgA1 GLU 167 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 2qtgA1 GLU 167 HB3 -0.37 0.02 0.21 -0.04 1.99 1.81 2qtgA1 GLU 167 HG2 0.06 -0.01 -0.05 -0.04 2.34 2.30 2qtgA1 GLU 167 HG3 -0.03 0.01 -0.38 -0.04 2.34 1.90 2qtgA1 LEU 168 H -0.16 0.65 0.03 -0.55 8.37 8.34 2qtgA1 LEU 168 HA -0.06 0.10 0.55 -0.75 4.35 4.19 2qtgA1 LEU 168 HB2 -0.15 0.21 0.12 -0.04 1.64 1.78 2qtgA1 LEU 168 HB3 -0.08 -0.09 -0.08 -0.04 1.64 1.35 2qtgA1 LEU 168 HG -0.04 -0.04 0.00 -0.04 1.64 1.52 2qtgA1 LEU 168 HD13 -0.05 0.01 -0.12 -0.04 0.93 0.73 2qtgA1 LEU 168 HD23 -0.09 -0.02 -0.13 -0.04 0.89 0.61 2qtgA1 ASN 169 H -0.08 0.48 -0.20 -0.55 8.53 8.18 2qtgA1 ASN 169 HA -0.06 0.10 0.31 -0.75 4.76 4.35 2qtgA1 ASN 169 HB2 -0.04 0.08 -0.11 -0.04 2.88 2.77 2qtgA1 ASN 169 HB3 -0.05 0.05 0.02 -0.04 2.79 2.76 2qtgA1 ASN 169 HD21 -0.04 -0.08 0.01 -0.04 7.03 6.88 2qtgA1 ASN 169 HD22 -0.04 0.01 0.04 -0.04 7.74 7.70 2qtgA1 LEU 170 H -0.08 0.06 -0.12 -0.55 8.37 7.68 2qtgA1 LEU 170 HA -0.13 0.09 0.76 -0.75 4.35 4.32 2qtgA1 LEU 170 HB2 -0.07 -0.10 0.08 -0.04 1.64 1.51 2qtgA1 LEU 170 HB3 -0.09 0.10 0.15 -0.04 1.64 1.76 2qtgA1 LEU 170 HG -0.07 -0.04 -0.14 -0.04 1.64 1.35 2qtgA1 LEU 170 HD13 -0.02 -0.02 -0.13 -0.04 0.93 0.72 2qtgA1 LEU 170 HD23 -0.05 0.06 -0.02 -0.04 0.89 0.84 2qtgA1 LYS 171 H -0.34 0.12 0.17 -0.55 8.42 7.82 2qtgA1 LYS 171 HA -0.24 0.09 0.59 -0.75 4.32 4.01 2qtgA1 LYS 171 HB2 -1.71 -0.07 0.00 -0.04 1.87 0.05 2qtgA1 LYS 171 HB3 -0.94 0.04 0.05 -0.04 1.79 0.89 2qtgA1 LYS 171 HG2 -0.24 0.05 0.07 -0.04 1.46 1.30 2qtgA1 LYS 171 HG3 -0.35 0.02 0.10 -0.04 1.46 1.18 2qtgA1 LYS 171 HD2 -0.35 -0.12 0.00 -0.04 1.69 1.18 2qtgA1 LYS 171 HD3 -0.11 0.08 0.02 -0.04 1.68 1.63 2qtgA1 LYS 171 HE2 -0.08 0.01 0.04 -0.04 2.99 2.92 2qtgA1 LYS 171 HE3 -0.11 -0.04 0.04 -0.04 2.99 2.85 2qtgA1 ILE 172 H -0.03 0.23 0.22 -0.55 8.25 8.11 2qtgA1 ILE 172 HA 0.18 0.00 0.90 -0.75 4.18 4.51 2qtgA1 ILE 172 HB 0.01 0.00 -0.14 -0.04 1.89 1.72 2qtgA1 ILE 172 HG12 0.05 0.00 -0.03 -0.04 1.49 1.47 2qtgA1 ILE 172 HG13 0.09 0.24 0.08 -0.04 1.21 1.58 2qtgA1 ILE 172 HG23 0.02 -0.01 -0.04 -0.04 0.93 0.85 2qtgA1 ILE 172 HD13 0.03 0.00 -0.24 -0.04 0.88 0.63 2qtgA1 GLY 173 H 0.14 0.36 0.37 -0.55 8.43 8.76 2qtgA1 GLY 173 HA2 0.07 0.14 0.49 -0.51 4.01 4.20 2qtgA1 GLY 173 HA3 0.09 0.08 0.39 -0.51 4.01 4.07 2qtgA1 ARG 174 H -0.02 0.24 0.28 -0.55 8.46 8.42 2qtgA1 ARG 174 HA -0.06 0.14 0.90 -0.75 4.34 4.57 2qtgA1 ARG 174 HB2 -0.04 0.01 0.07 -0.04 1.90 1.90 2qtgA1 ARG 174 HB3 -0.04 0.12 0.16 -0.04 1.80 2.00 2qtgA1 ARG 174 HG2 -0.06 -0.11 -0.45 -0.04 1.67 1.00 2qtgA1 ARG 174 HG3 -0.08 0.02 -0.19 -0.04 1.67 1.39 2qtgA1 ARG 174 HD2 -0.04 0.27 -0.17 -0.04 3.22 3.24 2qtgA1 ARG 174 HD3 -0.04 -0.05 -0.18 -0.04 3.22 2.91 2qtgA1 LEU 175 H -0.15 0.60 0.41 -0.55 8.37 8.69 2qtgA1 LEU 175 HA -0.10 0.13 0.78 -0.75 4.35 4.41 2qtgA1 LEU 175 HB2 -0.18 0.04 -0.09 -0.04 1.64 1.37 2qtgA1 LEU 175 HB3 -0.32 0.03 0.09 -0.04 1.64 1.39 2qtgA1 LEU 175 HG -0.17 -0.03 -0.42 -0.04 1.64 0.98 2qtgA1 LEU 175 HD13 -0.07 0.01 -0.37 -0.04 0.93 0.45 2qtgA1 LEU 175 HD23 -0.30 -0.03 -0.14 -0.04 0.89 0.38 2qtgA1 SER 176 H -0.00 0.78 0.31 -0.55 8.46 9.00 2qtgA1 SER 176 HA -0.03 0.23 0.92 -0.75 4.49 4.85 2qtgA1 SER 176 HB2 0.05 0.06 -0.09 -0.04 3.95 3.93 2qtgA1 SER 176 HB3 0.16 -0.02 0.08 -0.04 3.93 4.11 2qtgA1 THR 177 H -0.17 0.78 0.33 -0.55 8.28 8.68 2qtgA1 THR 177 HA -0.03 0.20 0.83 -0.75 4.39 4.64 2qtgA1 THR 177 HB -0.46 0.20 0.11 -0.04 4.32 4.13 2qtgA1 THR 177 HG23 -0.00 -0.05 -0.45 -0.04 1.22 0.68 2qtgA1 GLY 178 H -0.04 0.77 0.47 -0.55 8.43 9.09 2qtgA1 GLY 178 HA2 -0.11 0.06 0.35 -0.51 4.01 3.80 2qtgA1 GLY 178 HA3 -0.31 0.03 0.48 -0.51 4.01 3.70 2qtgA1 ASP 179 H 0.00 0.17 0.15 -0.55 8.40 8.18 2qtgA1 ASP 179 HA 0.04 0.15 0.60 -0.75 4.63 4.66 2qtgA1 ASP 179 HB2 0.01 0.05 0.17 -0.04 2.71 2.89 2qtgA1 ASP 179 HB3 0.02 0.05 0.24 -0.04 2.70 2.97 2qtgA1 SER 180 H 0.09 0.14 -0.41 -0.55 8.46 7.72 2qtgA1 SER 180 HA 0.04 0.18 0.94 -0.75 4.49 4.90 2qtgA1 SER 180 HB2 0.08 0.04 -0.01 -0.04 3.95 4.01 2qtgA1 SER 180 HB3 0.04 -0.07 -0.01 -0.04 3.93 3.85 2qtgA1 LEU 181 H 0.04 0.12 0.14 -0.55 8.37 8.12 2qtgA1 LEU 181 HA 0.04 0.11 0.64 -0.75 4.35 4.38 2qtgA1 LEU 181 HB2 0.03 -0.01 0.07 -0.04 1.64 1.69 2qtgA1 LEU 181 HB3 0.03 -0.03 0.10 -0.04 1.64 1.70 2qtgA1 LEU 181 HG 0.02 0.02 -0.24 -0.04 1.64 1.41 2qtgA1 LEU 181 HD13 0.03 0.00 0.01 -0.04 0.93 0.93 2qtgA1 LEU 181 HD23 0.04 0.00 -0.03 -0.04 0.89 0.86 2qtgA1 ASP 182 H 0.03 -0.05 -0.07 -0.55 8.40 7.75 2qtgA1 ASP 182 HA 0.01 0.22 0.63 -0.75 4.63 4.73 2qtgA1 ASP 182 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 2qtgA1 ASP 182 HB3 0.01 0.03 0.03 -0.04 2.70 2.74 2qtgA1 MET 183 H 0.01 0.22 0.01 -0.55 8.47 8.16 2qtgA1 MET 183 HA 0.01 0.10 0.80 -0.75 4.52 4.67 2qtgA1 MET 183 HB2 -0.02 0.08 -0.24 -0.04 2.15 1.93 2qtgA1 MET 183 HB3 -0.00 0.02 0.08 -0.04 2.03 2.08 2qtgA1 MET 183 HG2 0.01 0.08 -0.18 -0.04 2.63 2.49 2qtgA1 MET 183 HG3 -0.04 -0.08 -0.10 -0.04 2.56 2.30 2qtgA1 MET 183 HE3 0.11 0.01 -0.07 -0.04 2.10 2.10 2qtgA1 SER 184 H 0.02 0.11 0.03 -0.55 8.46 8.07 2qtgA1 SER 184 HA 0.01 0.19 0.59 -0.75 4.49 4.53 2qtgA1 SER 184 HB2 0.02 0.03 0.16 -0.04 3.95 4.12 2qtgA1 SER 184 HB3 0.02 0.08 0.09 -0.04 3.93 4.09 2qtgA1 THR 185 H 0.01 0.18 0.17 -0.55 8.28 8.09 2qtgA1 THR 185 HA 0.01 0.17 0.45 -0.75 4.39 4.26 2qtgA1 THR 185 HB 0.00 0.08 0.03 -0.04 4.32 4.38 2qtgA1 THR 185 HG23 0.01 0.03 0.05 -0.04 1.22 1.27 2qtgA1 GLN 186 H 0.01 0.08 -0.02 -0.55 8.47 8.00 2qtgA1 GLN 186 HA 0.01 0.14 0.50 -0.75 4.36 4.26 2qtgA1 GLN 186 HB2 0.01 0.05 0.10 -0.04 2.15 2.27 2qtgA1 GLN 186 HB3 0.02 -0.08 0.05 -0.04 2.02 1.97 2qtgA1 GLN 186 HG2 0.02 0.03 -0.03 -0.04 2.40 2.38 2qtgA1 GLN 186 HG3 0.03 0.05 -0.22 -0.04 2.39 2.21 2qtgA1 GLN 186 HE21 0.01 0.05 0.02 -0.04 6.97 7.00 2qtgA1 GLN 186 HE22 0.02 -0.04 0.09 -0.04 7.69 7.71 2qtgA1 ASP 187 H 0.02 -0.01 -0.41 -0.55 8.40 7.46 2qtgA1 ASP 187 HA 0.06 0.17 0.36 -0.75 4.63 4.46 2qtgA1 ASP 187 HB2 -0.01 0.15 0.04 -0.04 2.71 2.86 2qtgA1 ASP 187 HB3 -0.11 0.05 -0.08 -0.04 2.70 2.52 2qtgA1 GLU 188 H -0.01 0.48 -0.18 -0.55 8.60 8.35 2qtgA1 GLU 188 HA -0.02 0.00 0.29 -0.75 4.29 3.80 2qtgA1 GLU 188 HB2 0.01 0.07 0.05 -0.04 2.09 2.18 2qtgA1 GLU 188 HB3 -0.00 0.11 0.13 -0.04 1.99 2.19 2qtgA1 GLU 188 HG2 -0.02 -0.00 -0.17 -0.04 2.34 2.11 2qtgA1 GLU 188 HG3 0.05 -0.03 -0.02 -0.04 2.34 2.30 2qtgA1 THR 189 H -0.01 0.46 -0.33 -0.55 8.28 7.85 2qtgA1 THR 189 HA -0.03 0.02 0.33 -0.75 4.39 3.96 2qtgA1 THR 189 HB -0.00 0.14 0.17 -0.04 4.32 4.59 2qtgA1 THR 189 HG23 -0.01 -0.01 -0.11 -0.04 1.22 1.06 2qtgA1 LEU 190 H -0.00 0.39 -0.21 -0.55 8.37 8.00 2qtgA1 LEU 190 HA 0.00 0.05 0.44 -0.75 4.35 4.09 2qtgA1 LEU 190 HB2 0.07 0.08 0.19 -0.04 1.64 1.94 2qtgA1 LEU 190 HB3 0.06 0.01 0.06 -0.04 1.64 1.73 2qtgA1 LEU 190 HG 0.02 -0.03 -0.00 -0.04 1.64 1.58 2qtgA1 LEU 190 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 2qtgA1 LEU 190 HD23 0.02 -0.00 -0.04 -0.04 0.89 0.83 2qtgA1 ILE 191 H -0.05 0.65 -0.05 -0.55 8.25 8.25 2qtgA1 ILE 191 HA -0.04 -0.00 0.35 -0.75 4.18 3.73 2qtgA1 ILE 191 HB -0.11 0.06 0.06 -0.04 1.89 1.86 2qtgA1 ILE 191 HG12 -0.20 -0.06 -0.10 -0.04 1.49 1.09 2qtgA1 ILE 191 HG13 -0.25 0.11 -0.02 -0.04 1.21 1.01 2qtgA1 ILE 191 HG23 -0.11 -0.01 -0.19 -0.04 0.93 0.57 2qtgA1 ILE 191 HD13 -0.51 -0.04 -0.21 -0.04 0.88 0.08 2qtgA1 ILE 192 H -0.12 0.63 -0.19 -0.55 8.25 8.02 2qtgA1 ILE 192 HA -0.22 0.02 0.39 -0.75 4.18 3.61 2qtgA1 ILE 192 HB -0.09 0.12 0.14 -0.04 1.89 2.02 2qtgA1 ILE 192 HG12 -0.23 -0.04 -0.01 -0.04 1.49 1.17 2qtgA1 ILE 192 HG13 -0.21 0.01 0.03 -0.04 1.21 1.00 2qtgA1 ILE 192 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.69 2qtgA1 ILE 192 HD13 -0.07 -0.03 -0.08 -0.04 0.88 0.66 2qtgA1 ALA 193 H -0.05 0.51 -0.08 -0.55 8.40 8.22 2qtgA1 ALA 193 HA -0.04 0.00 0.35 -0.75 4.34 3.90 2qtgA1 ALA 193 HB3 -0.02 -0.00 0.11 -0.04 1.41 1.46 2qtgA1 ASN 194 H -0.04 0.65 -0.20 -0.55 8.53 8.40 2qtgA1 ASN 194 HA -0.02 0.09 0.63 -0.75 4.76 4.70 2qtgA1 ASN 194 HB2 -0.01 0.06 0.02 -0.04 2.88 2.91 2qtgA1 ASN 194 HB3 -0.02 -0.08 0.03 -0.04 2.79 2.68 2qtgA1 ASN 194 HD21 0.03 -0.04 0.01 -0.04 7.03 6.99 2qtgA1 ASN 194 HD22 0.04 -0.03 -0.07 -0.04 7.74 7.64 2qtgA1 ASP 195 H -0.08 0.33 -0.59 -0.55 8.40 7.52 2qtgA1 ASP 195 HA -0.11 0.06 0.30 -0.75 4.63 4.13 2qtgA1 ASP 195 HB2 -0.05 0.06 -0.13 -0.04 2.71 2.56 2qtgA1 ASP 195 HB3 -0.04 0.05 -0.02 -0.04 2.70 2.65 2qtgA1 ALA 196 H -0.13 0.41 -0.04 -0.55 8.40 8.09 2qtgA1 ALA 196 HA -0.05 0.04 0.44 -0.75 4.34 4.01 2qtgA1 ALA 196 HB3 -0.03 -0.00 -0.08 -0.04 1.41 1.25 2qtgA1 THR 197 H -0.05 0.37 0.36 -0.55 8.28 8.42 2qtgA1 THR 197 HA 0.05 0.10 0.86 -0.75 4.39 4.65 2qtgA1 THR 197 HB -0.13 -0.04 0.07 -0.04 4.32 4.18 2qtgA1 THR 197 HG23 -0.23 -0.01 -0.13 -0.04 1.22 0.81 2qtgA1 LEU 198 H -0.05 0.45 0.26 -0.55 8.37 8.48 2qtgA1 LEU 198 HA -0.11 0.32 0.97 -0.75 4.35 4.77 2qtgA1 LEU 198 HB2 -0.14 -0.10 -0.11 -0.04 1.64 1.26 2qtgA1 LEU 198 HB3 -0.16 0.03 -0.03 -0.04 1.64 1.44 2qtgA1 LEU 198 HG -0.45 -0.12 -0.39 -0.04 1.64 0.64 2qtgA1 LEU 198 HD13 -0.19 0.00 -0.28 -0.04 0.93 0.43 2qtgA1 LEU 198 HD23 -0.90 0.02 -0.20 -0.04 0.89 -0.22 2qtgA1 LYS 199 H -0.07 0.55 0.24 -0.55 8.42 8.58 2qtgA1 LYS 199 HA 0.06 0.37 1.01 -0.75 4.32 5.01 2qtgA1 LYS 199 HB2 0.06 0.03 -0.27 -0.04 1.87 1.66 2qtgA1 LYS 199 HB3 -0.08 -0.13 0.04 -0.04 1.79 1.58 2qtgA1 LYS 199 HG2 0.06 0.04 -0.17 -0.04 1.46 1.35 2qtgA1 LYS 199 HG3 0.02 0.02 -0.03 -0.04 1.46 1.43 2qtgA1 LYS 199 HD2 -0.06 -0.04 -0.13 -0.04 1.69 1.42 2qtgA1 LYS 199 HD3 -0.07 -0.05 -0.09 -0.04 1.68 1.43 2qtgA1 LYS 199 HE2 -0.08 -0.08 -0.10 -0.04 2.99 2.68 2qtgA1 LYS 199 HE3 -0.04 -0.05 -0.22 -0.04 2.99 2.65 2qtgA1 ASP 200 H 0.07 0.57 0.36 -0.55 8.40 8.85 2qtgA1 ASP 200 HA 0.02 0.20 0.78 -0.75 4.63 4.87 2qtgA1 ASP 200 HB2 0.02 0.01 0.25 -0.04 2.71 2.94 2qtgA1 ASP 200 HB3 -0.01 0.13 -0.19 -0.04 2.70 2.59 2qtgA1 MET 201 H 0.03 0.11 0.21 -0.55 8.47 8.28 2qtgA1 MET 201 HA 0.04 0.45 1.10 -0.75 4.52 5.35 2qtgA1 MET 201 HB2 0.04 -0.06 0.04 -0.04 2.15 2.13 2qtgA1 MET 201 HB3 0.04 -0.07 0.15 -0.04 2.03 2.11 2qtgA1 MET 201 HG2 0.06 0.17 -0.22 -0.04 2.63 2.60 2qtgA1 MET 201 HG3 0.05 -0.08 -0.48 -0.04 2.56 2.01 2qtgA1 MET 201 HE3 0.04 -0.02 -0.16 -0.04 2.10 1.91 2qtgA1 GLU 202 H 0.02 -0.03 0.09 -0.55 8.60 8.14 2qtgA1 GLU 202 HA 0.05 0.28 0.92 -0.75 4.29 4.79 2qtgA1 GLU 202 HB2 0.05 0.04 -0.04 -0.04 2.09 2.10 2qtgA1 GLU 202 HB3 0.05 0.06 -0.05 -0.04 1.99 2.01 2qtgA1 GLU 202 HG2 0.03 0.11 -0.07 -0.04 2.34 2.37 2qtgA1 GLU 202 HG3 0.04 0.16 -0.27 -0.04 2.34 2.23 2qtgA1 GLY 203 H -0.01 0.00 0.01 -0.55 8.43 7.88 2qtgA1 GLY 203 HA2 0.21 0.14 0.12 -0.51 4.01 3.97 2qtgA1 GLY 203 HA3 -0.09 0.11 0.22 -0.51 4.01 3.73 2qtgA1 ALA 204 H -0.27 0.06 -0.15 -0.55 8.40 7.49 2qtgA1 ALA 204 HA -0.23 0.12 0.31 -0.75 4.34 3.78 2qtgA1 ALA 204 HB3 -1.09 0.06 -0.13 -0.04 1.41 0.21 2qtgA1 ALA 205 H -0.00 0.16 -0.43 -0.55 8.40 7.58 2qtgA1 ALA 205 HA 0.30 0.12 0.52 -0.75 4.34 4.53 2qtgA1 ALA 205 HB3 0.17 0.03 0.05 -0.04 1.41 1.61 2qtgA1 VAL 206 H 0.11 0.34 -0.07 -0.55 8.24 8.07 2qtgA1 VAL 206 HA 0.07 0.07 0.43 -0.75 4.13 3.95 2qtgA1 VAL 206 HB 0.17 0.09 0.04 -0.04 2.12 2.38 2qtgA1 VAL 206 HG13 -0.06 0.01 -0.11 -0.04 0.97 0.77 2qtgA1 VAL 206 HG23 0.05 0.03 -0.10 -0.04 0.95 0.89 2qtgA1 ALA 207 H 0.19 0.41 -0.22 -0.55 8.40 8.24 2qtgA1 ALA 207 HA 0.14 0.07 0.26 -0.75 4.34 4.05 2qtgA1 ALA 207 HB3 0.21 0.03 -0.05 -0.04 1.41 1.56 2qtgA1 TYR 208 H 0.24 0.38 -0.26 -0.55 8.29 8.10 2qtgA1 TYR 208 HA 0.08 0.05 0.38 -0.75 4.56 4.31 2qtgA1 TYR 208 HB2 0.16 0.08 0.15 -0.04 3.06 3.41 2qtgA1 TYR 208 HB3 0.13 0.08 0.16 -0.04 2.98 3.31 2qtgA1 TYR 208 HD2 0.09 0.02 -0.05 -0.04 7.15 7.16 2qtgA1 TYR 208 HE2 0.11 -0.00 -0.04 -0.04 6.85 6.87 2qtgA1 VAL 209 H 0.20 0.40 -0.20 -0.55 8.24 8.08 2qtgA1 VAL 209 HA -0.04 0.03 0.54 -0.75 4.13 3.91 2qtgA1 VAL 209 HB 0.10 0.07 0.11 -0.04 2.12 2.36 2qtgA1 VAL 209 HG13 0.17 -0.00 -0.15 -0.04 0.97 0.94 2qtgA1 VAL 209 HG23 0.21 0.04 0.09 -0.04 0.95 1.25 2qtgA1 ALA 210 H 0.03 0.59 -0.05 -0.55 8.40 8.43 2qtgA1 ALA 210 HA -0.03 0.01 0.40 -0.75 4.34 3.98 2qtgA1 ALA 210 HB3 -0.02 0.09 0.06 -0.04 1.41 1.50 2qtgA1 ASP 211 H -0.01 0.63 -0.24 -0.55 8.40 8.23 2qtgA1 ASP 211 HA -0.00 0.02 0.40 -0.75 4.63 4.30 2qtgA1 ASP 211 HB2 0.02 0.02 0.08 -0.04 2.71 2.79 2qtgA1 ASP 211 HB3 -0.08 0.13 0.14 -0.04 2.70 2.85 2qtgA1 LEU 212 H -0.17 0.51 -0.03 -0.55 8.37 8.12 2qtgA1 LEU 212 HA -0.10 -0.04 0.43 -0.75 4.35 3.89 2qtgA1 LEU 212 HB2 -0.18 0.08 0.26 -0.04 1.64 1.76 2qtgA1 LEU 212 HB3 -0.01 0.03 -0.05 -0.04 1.64 1.58 2qtgA1 LEU 212 HG -0.04 -0.03 0.02 -0.04 1.64 1.55 2qtgA1 LEU 212 HD13 -0.33 -0.00 0.03 -0.04 0.93 0.58 2qtgA1 LEU 212 HD23 -0.09 -0.02 -0.02 -0.04 0.89 0.71 2qtgA1 LEU 213 H -0.02 0.42 -0.35 -0.55 8.37 7.87 2qtgA1 LEU 213 HA -0.01 0.11 0.61 -0.75 4.35 4.32 2qtgA1 LEU 213 HB2 -0.02 0.07 0.02 -0.04 1.64 1.67 2qtgA1 LEU 213 HB3 -0.04 0.00 0.07 -0.04 1.64 1.63 2qtgA1 LEU 213 HG 0.08 -0.07 -0.13 -0.04 1.64 1.48 2qtgA1 LEU 213 HD13 -0.11 -0.02 -0.02 -0.04 0.93 0.74 2qtgA1 LEU 213 HD23 0.01 0.01 -0.04 -0.04 0.89 0.82 2qtgA1 LYS 214 H -0.02 0.25 -0.43 -0.55 8.42 7.66 2qtgA1 LYS 214 HA -0.00 -0.00 0.31 -0.75 4.32 3.86 2qtgA1 LYS 214 HB2 -0.01 0.10 -0.08 -0.04 1.87 1.83 2qtgA1 LYS 214 HB3 -0.00 -0.08 0.17 -0.04 1.79 1.84 2qtgA1 LYS 214 HG2 -0.01 0.09 -0.17 -0.04 1.46 1.33 2qtgA1 LYS 214 HG3 -0.00 -0.09 -0.03 -0.04 1.46 1.30 2qtgA1 LYS 214 HD2 0.01 -0.10 0.03 -0.04 1.69 1.59 2qtgA1 LYS 214 HD3 0.00 0.11 0.10 -0.04 1.68 1.85 2qtgA1 LYS 214 HE2 0.00 -0.11 0.02 -0.04 2.99 2.86 2qtgA1 LYS 214 HE3 0.01 -0.09 0.03 -0.04 2.99 2.90 2qtgA1 ILE 215 H -0.03 0.55 -0.01 -0.55 8.25 8.21 2qtgA1 ILE 215 HA -0.08 0.28 0.96 -0.75 4.18 4.58 2qtgA1 ILE 215 HB -0.07 -0.17 -0.03 -0.04 1.89 1.58 2qtgA1 ILE 215 HG12 -0.05 -0.02 -0.35 -0.04 1.49 1.03 2qtgA1 ILE 215 HG13 -0.07 -0.12 -0.11 -0.04 1.21 0.87 2qtgA1 ILE 215 HG23 -0.12 0.05 -0.26 -0.04 0.93 0.57 2qtgA1 ILE 215 HD13 -0.07 0.08 -0.12 -0.04 0.88 0.73 2qtgA1 PRO 216 HA -0.04 -0.03 0.47 -0.51 4.44 4.33 2qtgA1 PRO 216 HB2 -0.53 -0.04 0.13 -0.04 2.28 1.80 2qtgA1 PRO 216 HB3 -1.46 -0.04 0.12 -0.04 2.02 0.61 2qtgA1 PRO 216 HG2 -0.45 0.19 0.23 -0.04 2.03 1.96 2qtgA1 PRO 216 HG3 -0.48 -0.01 0.13 -0.04 2.03 1.63 2qtgA1 PRO 216 HD2 -0.18 0.28 0.24 -0.04 3.68 3.98 2qtgA1 PRO 216 HD3 -0.13 0.24 0.23 -0.04 3.65 3.94 2qtgA1 VAL 217 H 0.04 0.14 0.29 -0.55 8.24 8.17 2qtgA1 VAL 217 HA -0.21 0.30 1.04 -0.75 4.13 4.50 2qtgA1 VAL 217 HB -0.12 0.13 -0.10 -0.04 2.12 1.99 2qtgA1 VAL 217 HG13 0.05 -0.03 0.02 -0.04 0.97 0.97 2qtgA1 VAL 217 HG23 -0.50 -0.03 -0.12 -0.04 0.95 0.25 2qtgA1 VAL 218 H -0.32 0.72 0.41 -0.55 8.24 8.50 2qtgA1 VAL 218 HA -0.05 0.13 0.72 -0.75 4.13 4.19 2qtgA1 VAL 218 HB 0.01 -0.04 0.14 -0.04 2.12 2.19 2qtgA1 VAL 218 HG13 0.06 0.04 -0.17 -0.04 0.97 0.86 2qtgA1 VAL 218 HG23 -0.13 0.02 -0.13 -0.04 0.95 0.67 2qtgA1 PHE 219 H 0.15 0.26 0.21 -0.55 8.34 8.40 2qtgA1 PHE 219 HA -0.01 0.32 1.03 -0.75 4.62 5.21 2qtgA1 PHE 219 HB2 0.01 -0.10 0.10 -0.04 3.15 3.13 2qtgA1 PHE 219 HB3 0.01 0.01 -0.08 -0.04 3.06 2.95 2qtgA1 PHE 219 HD2 -0.00 0.04 -0.08 -0.04 7.28 7.20 2qtgA1 PHE 219 HE2 -0.02 0.06 -0.13 -0.04 7.38 7.25 2qtgA1 PHE 219 HZ -0.02 0.01 -0.17 -0.04 7.32 7.09 2qtgA1 LEU 220 H 0.09 0.45 0.21 -0.55 8.37 8.57 2qtgA1 LEU 220 HA 0.12 0.45 0.95 -0.75 4.35 5.11 2qtgA1 LEU 220 HB2 0.11 -0.11 0.17 -0.04 1.64 1.77 2qtgA1 LEU 220 HB3 0.09 0.03 -0.03 -0.04 1.64 1.68 2qtgA1 LEU 220 HG 0.03 -0.08 -0.25 -0.04 1.64 1.29 2qtgA1 LEU 220 HD13 0.13 0.00 -0.13 -0.04 0.93 0.89 2qtgA1 LEU 220 HD23 0.04 0.05 -0.12 -0.04 0.89 0.82 2qtgA1 LYS 221 H 0.15 0.67 0.13 -0.55 8.42 8.81 2qtgA1 LYS 221 HA 0.08 0.31 0.97 -0.75 4.32 4.93 2qtgA1 LYS 221 HB2 0.06 -0.00 -0.06 -0.04 1.87 1.83 2qtgA1 LYS 221 HB3 0.01 -0.03 -0.21 -0.04 1.79 1.52 2qtgA1 LYS 221 HG2 0.14 -0.01 -0.51 -0.04 1.46 1.04 2qtgA1 LYS 221 HG3 0.01 -0.08 -0.24 -0.04 1.46 1.11 2qtgA1 LYS 221 HD2 0.03 -0.09 -0.23 -0.04 1.69 1.36 2qtgA1 LYS 221 HD3 0.07 0.20 -0.17 -0.04 1.68 1.73 2qtgA1 LYS 221 HE2 0.18 0.21 -0.29 -0.04 2.99 3.05 2qtgA1 LYS 221 HE3 0.22 -0.05 -0.18 -0.04 2.99 2.94 2qtgA1 ALA 222 H 0.05 0.70 0.34 -0.55 8.40 8.95 2qtgA1 ALA 222 HA 0.09 0.40 0.84 -0.75 4.34 4.91 2qtgA1 ALA 222 HB3 0.03 -0.02 -0.03 -0.04 1.41 1.35 2qtgA1 VAL 223 H 0.08 0.72 0.23 -0.55 8.24 8.72 2qtgA1 VAL 223 HA -0.04 0.15 0.40 -0.75 4.13 3.89 2qtgA1 VAL 223 HB 0.05 0.11 0.17 -0.04 2.12 2.41 2qtgA1 VAL 223 HG13 -0.06 -0.05 -0.36 -0.04 0.97 0.46 2qtgA1 VAL 223 HG23 0.02 0.04 -0.10 -0.04 0.95 0.86 2qtgA1 THR 224 H -0.06 0.45 0.47 -0.55 8.28 8.59 2qtgA1 THR 224 HA -0.10 0.16 1.07 -0.75 4.39 4.78 2qtgA1 THR 224 HB -0.15 -0.00 -0.18 -0.04 4.32 3.95 2qtgA1 THR 224 HG23 -0.13 -0.00 0.03 -0.04 1.22 1.08 2qtgA1 ASP 225 H -0.09 0.33 0.24 -0.55 8.40 8.33 2qtgA1 ASP 225 HA -0.10 0.15 0.37 -0.75 4.63 4.30 2qtgA1 ASP 225 HB2 -0.06 0.07 0.08 -0.04 2.71 2.75 2qtgA1 ASP 225 HB3 -0.09 0.06 -0.10 -0.04 2.70 2.54 2qtgA1 LEU 226 H -0.08 0.27 0.04 -0.55 8.37 8.06 2qtgA1 LEU 226 HA -0.16 0.25 0.80 -0.75 4.35 4.49 2qtgA1 LEU 226 HB2 -0.06 0.06 0.15 -0.04 1.64 1.75 2qtgA1 LEU 226 HB3 -0.07 -0.09 0.01 -0.04 1.64 1.46 2qtgA1 LEU 226 HG -0.05 -0.02 -0.11 -0.04 1.64 1.42 2qtgA1 LEU 226 HD13 -0.02 0.01 0.01 -0.04 0.93 0.88 2qtgA1 LEU 226 HD23 -0.04 -0.01 -0.36 -0.04 0.89 0.43 2qtgA1 VAL 227 H -0.40 0.55 0.27 -0.55 8.24 8.11 2qtgA1 VAL 227 HA -0.19 0.09 0.34 -0.75 4.13 3.62 2qtgA1 VAL 227 HB -1.23 0.00 -0.02 -0.04 2.12 0.83 2qtgA1 VAL 227 HG13 -0.16 0.01 -0.09 -0.04 0.97 0.68 2qtgA1 VAL 227 HG23 -0.35 -0.01 -0.02 -0.04 0.95 0.53 2qtgA1 ASP 228 H -0.21 -0.01 -0.18 -0.55 8.40 7.45 2qtgA1 ASP 228 HA 0.01 0.27 0.81 -0.75 4.63 4.97 2qtgA1 ASP 228 HB2 0.10 0.07 0.18 -0.04 2.71 3.01 2qtgA1 ASP 228 HB3 0.25 0.03 -0.01 -0.04 2.70 2.93 2qtgA1 GLY 229 H -0.06 0.52 -0.37 -0.55 8.43 7.98 2qtgA1 GLY 229 HA2 -0.00 0.15 0.77 -0.51 4.01 4.42 2qtgA1 GLY 229 HA3 -0.02 -0.05 0.32 -0.51 4.01 3.76 2qtgA1 ASP 230 H -0.00 0.06 0.11 -0.55 8.40 8.02 2qtgA1 ASP 230 HA 0.00 0.14 0.57 -0.75 4.63 4.59 2qtgA1 ASP 230 HB2 0.01 0.13 0.08 -0.04 2.71 2.88 2qtgA1 ASP 230 HB3 0.01 0.00 0.10 -0.04 2.70 2.76 2qtgA1 LYS 231 H 0.01 0.07 0.15 -0.55 8.42 8.10 2qtgA1 LYS 231 HA 0.04 0.10 0.58 -0.75 4.32 4.28 2qtgA1 PRO 232 HA 0.04 0.06 0.68 -0.51 4.44 4.71 2qtgA1 PRO 232 HB2 0.13 0.01 0.01 -0.04 2.28 2.39 2qtgA1 PRO 232 HB3 0.04 0.04 0.08 -0.04 2.02 2.14 2qtgA1 PRO 232 HG2 0.37 -0.00 0.06 -0.04 2.03 2.42 2qtgA1 PRO 232 HG3 0.07 0.07 0.09 -0.04 2.03 2.23 2qtgA1 PRO 232 HD2 0.11 0.04 0.27 -0.04 3.68 4.06 2qtgA1 PRO 232 HD3 0.04 0.23 0.22 -0.04 3.65 4.11 2qtgA1 THR 233 H 0.04 0.08 0.15 -0.55 8.28 8.00 2qtgA1 THR 233 HA 0.03 0.21 0.64 -0.75 4.39 4.52 2qtgA1 THR 233 HB 0.02 -0.03 0.18 -0.04 4.32 4.45 2qtgA1 THR 233 HG23 0.02 0.06 0.07 -0.04 1.22 1.33 2qtgA1 ALA 234 H 0.01 0.21 0.15 -0.55 8.40 8.23 2qtgA1 ALA 234 HA 0.00 0.12 0.38 -0.75 4.34 4.09 2qtgA1 ALA 234 HB3 -0.02 0.04 0.11 -0.04 1.41 1.50 2qtgA1 GLU 235 H 0.03 0.08 -0.13 -0.55 8.60 8.03 2qtgA1 GLU 235 HA 0.04 0.11 0.35 -0.75 4.29 4.04 2qtgA1 GLU 236 H 0.05 0.01 -0.23 -0.55 8.60 7.89 2qtgA1 GLU 236 HA 0.03 0.08 0.40 -0.75 4.29 4.05 2qtgA1 GLU 236 HB2 0.07 0.08 0.13 -0.04 2.09 2.33 2qtgA1 GLU 236 HB3 0.02 0.06 0.05 -0.04 1.99 2.08 2qtgA1 GLU 236 HG2 0.02 0.09 0.07 -0.04 2.34 2.48 2qtgA1 GLU 236 HG3 0.03 -0.11 0.12 -0.04 2.34 2.34 2qtgA1 PHE 237 H 0.20 0.61 -0.16 -0.55 8.34 8.44 2qtgA1 PHE 237 HA -0.00 0.03 0.38 -0.75 4.62 4.27 2qtgA1 PHE 237 HB2 -0.00 0.08 0.02 -0.04 3.15 3.20 2qtgA1 PHE 237 HB3 -0.00 0.05 0.13 -0.04 3.06 3.20 2qtgA1 PHE 237 HD2 -0.00 0.03 -0.20 -0.04 7.28 7.06 2qtgA1 PHE 237 HE2 -0.00 -0.01 -0.03 -0.04 7.38 7.30 2qtgA1 PHE 237 HZ -0.00 -0.03 -0.02 -0.04 7.32 7.22 2qtgA1 LEU 238 H 0.21 0.56 -0.04 -0.55 8.37 8.55 2qtgA1 LEU 238 HA 0.18 0.01 0.51 -0.75 4.35 4.29 2qtgA1 LEU 238 HB2 0.07 0.08 0.14 -0.04 1.64 1.89 2qtgA1 LEU 238 HB3 0.06 -0.02 0.02 -0.04 1.64 1.66 2qtgA1 LEU 238 HG 0.12 0.00 0.09 -0.04 1.64 1.82 2qtgA1 LEU 238 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2qtgA1 LEU 238 HD23 0.09 -0.01 0.02 -0.04 0.89 0.94 2qtgA1 GLN 239 H 0.05 0.53 -0.08 -0.55 8.47 8.43 2qtgA1 GLN 239 HA 0.02 0.04 0.56 -0.75 4.36 4.22 2qtgA1 GLN 239 HB2 0.01 -0.02 0.07 -0.04 2.15 2.16 2qtgA1 GLN 239 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 2qtgA1 GLN 239 HG2 0.03 0.16 0.29 -0.04 2.40 2.84 2qtgA1 GLN 239 HG3 0.00 0.06 0.12 -0.04 2.39 2.54 2qtgA1 GLN 239 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 2qtgA1 GLN 239 HE22 0.01 0.01 -0.00 -0.04 7.69 7.67 2qtgA1 ASN 240 H -0.01 0.87 0.04 -0.55 8.53 8.88 2qtgA1 ASN 240 HA -0.04 0.01 0.47 -0.75 4.76 4.44 2qtgA1 ASN 240 HB2 -0.15 0.11 0.20 -0.04 2.88 3.00 2qtgA1 ASN 240 HB3 -0.13 -0.05 0.06 -0.04 2.79 2.64 2qtgA1 ASN 240 HD21 -0.04 -0.06 -0.02 -0.04 7.03 6.87 2qtgA1 ASN 240 HD22 -0.10 0.01 -0.04 -0.04 7.74 7.58 2qtgA1 LEU 241 H -0.05 0.51 -0.23 -0.55 8.37 8.06 2qtgA1 LEU 241 HA -0.08 -0.03 0.40 -0.75 4.35 3.88 2qtgA1 LEU 241 HB2 -0.01 0.08 0.15 -0.04 1.64 1.82 2qtgA1 LEU 241 HB3 0.04 0.21 0.18 -0.04 1.64 2.03 2qtgA1 LEU 241 HG 0.02 -0.00 -0.18 -0.04 1.64 1.44 2qtgA1 LEU 241 HD13 -0.00 -0.03 0.04 -0.04 0.93 0.90 2qtgA1 LEU 241 HD23 0.12 -0.01 -0.01 -0.04 0.89 0.95 2qtgA1 THR 242 H -0.00 0.43 -0.13 -0.55 8.28 8.03 2qtgA1 THR 242 HA -0.00 0.03 0.51 -0.75 4.39 4.18 2qtgA1 THR 242 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 2qtgA1 THR 242 HG23 0.01 0.04 0.13 -0.04 1.22 1.36 2qtgA1 VAL 243 H -0.02 0.37 -0.23 -0.55 8.24 7.82 2qtgA1 VAL 243 HA -0.01 0.04 0.40 -0.75 4.13 3.80 2qtgA1 VAL 243 HB -0.03 0.13 0.18 -0.04 2.12 2.37 2qtgA1 VAL 243 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 2qtgA1 VAL 243 HG23 -0.01 0.06 0.03 -0.04 0.95 0.99 2qtgA1 VAL 244 H -0.03 0.75 0.07 -0.55 8.24 8.48 2qtgA1 VAL 244 HA -0.01 0.04 0.45 -0.75 4.13 3.85 2qtgA1 VAL 244 HB -0.05 0.06 0.14 -0.04 2.12 2.22 2qtgA1 VAL 244 HG13 -0.02 -0.03 -0.19 -0.04 0.97 0.68 2qtgA1 VAL 244 HG23 -0.06 0.03 0.06 -0.04 0.95 0.93 2qtgA1 THR 245 H -0.02 0.59 -0.19 -0.55 8.28 8.12 2qtgA1 THR 245 HA -0.01 -0.03 0.45 -0.75 4.39 4.05 2qtgA1 THR 245 HB -0.01 0.12 0.19 -0.04 4.32 4.58 2qtgA1 THR 245 HG23 -0.01 -0.01 -0.07 -0.04 1.22 1.09 2qtgA1 ALA 246 H -0.01 0.66 -0.03 -0.55 8.40 8.48 2qtgA1 ALA 246 HA -0.01 -0.00 0.54 -0.75 4.34 4.11 2qtgA1 ALA 246 HB3 -0.01 0.02 0.11 -0.04 1.41 1.50 2qtgA1 ALA 247 H -0.00 0.51 -0.24 -0.55 8.40 8.12 2qtgA1 ALA 247 HA 0.00 0.03 0.40 -0.75 4.34 4.01 2qtgA1 ALA 247 HB3 0.00 0.00 0.13 -0.04 1.41 1.50 2qtgA1 LEU 248 H 0.01 0.59 -0.09 -0.55 8.37 8.33 2qtgA1 LEU 248 HA 0.03 0.01 0.34 -0.75 4.35 3.98 2qtgA1 LEU 248 HB2 0.02 0.01 0.07 -0.04 1.64 1.70 2qtgA1 LEU 248 HB3 0.01 0.07 0.15 -0.04 1.64 1.83 2qtgA1 LEU 248 HG 0.02 0.04 -0.22 -0.04 1.64 1.45 2qtgA1 LEU 248 HD13 0.06 -0.02 -0.04 -0.04 0.93 0.89 2qtgA1 LEU 248 HD23 0.03 -0.02 -0.09 -0.04 0.89 0.77 2qtgA1 GLU 249 H -0.00 0.51 -0.08 -0.55 8.60 8.49 2qtgA1 GLU 249 HA -0.01 -0.02 0.37 -0.75 4.29 3.87 2qtgA1 GLU 249 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.09 2qtgA1 GLU 249 HB3 -0.01 0.11 0.16 -0.04 1.99 2.21 2qtgA1 GLU 249 HG2 -0.01 0.03 -0.28 -0.04 2.34 2.04 2qtgA1 GLU 249 HG3 -0.02 -0.08 -0.28 -0.04 2.34 1.92 2qtgA1 GLY 250 H 0.00 0.62 -0.12 -0.55 8.43 8.39 2qtgA1 GLY 250 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 2qtgA1 GLY 250 HA3 0.01 0.11 0.30 -0.51 4.01 3.92 2qtgA1 THR 251 H 0.02 0.55 -0.22 -0.55 8.28 8.09 2qtgA1 THR 251 HA 0.02 0.05 0.43 -0.75 4.39 4.14 2qtgA1 THR 251 HB 0.04 0.02 0.10 -0.04 4.32 4.44 2qtgA1 THR 251 HG23 0.02 -0.02 -0.12 -0.04 1.22 1.06 2qtgA1 ALA 252 H 0.05 0.66 -0.07 -0.55 8.40 8.50 2qtgA1 ALA 252 HA 0.15 -0.02 0.45 -0.75 4.34 4.17 2qtgA1 ALA 252 HB3 0.04 -0.01 0.05 -0.04 1.41 1.46 2qtgA1 THR 253 H 0.08 0.67 -0.06 -0.55 8.28 8.42 2qtgA1 THR 253 HA 0.35 -0.01 0.51 -0.75 4.39 4.49 2qtgA1 THR 253 HB 0.06 0.14 0.14 -0.04 4.32 4.62 2qtgA1 THR 253 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 2qtgA1 LYS 254 H 0.08 0.53 -0.11 -0.55 8.42 8.36 2qtgA1 LYS 254 HA 0.10 -0.01 0.43 -0.75 4.32 4.09 2qtgA1 LYS 254 HB2 0.04 0.12 0.14 -0.04 1.87 2.12 2qtgA1 LYS 254 HB3 0.05 -0.03 0.02 -0.04 1.79 1.79 2qtgA1 LYS 254 HG2 0.05 -0.06 0.03 -0.04 1.46 1.43 2qtgA1 LYS 254 HG3 0.04 0.15 0.11 -0.04 1.46 1.72 2qtgA1 LYS 254 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2qtgA1 LYS 254 HD3 0.02 0.01 0.00 -0.04 1.68 1.67 2qtgA1 LYS 254 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2qtgA1 LYS 254 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2qtgA1 VAL 255 H 0.09 0.50 -0.24 -0.55 8.24 8.03 2qtgA1 VAL 255 HA 0.09 0.02 0.48 -0.75 4.13 3.97 2qtgA1 VAL 255 HB 0.12 0.10 0.15 -0.04 2.12 2.45 2qtgA1 VAL 255 HG13 0.04 -0.02 -0.21 -0.04 0.97 0.74 2qtgA1 VAL 255 HG23 0.03 0.03 -0.05 -0.04 0.95 0.92 2qtgA1 ILE 256 H 0.12 0.57 -0.05 -0.55 8.25 8.34 2qtgA1 ILE 256 HA 0.07 -0.02 0.38 -0.75 4.18 3.86 2qtgA1 ILE 256 HB -0.05 0.15 0.14 -0.04 1.89 2.09 2qtgA1 ILE 256 HG12 0.06 -0.04 -0.07 -0.04 1.49 1.39 2qtgA1 ILE 256 HG13 0.17 0.05 0.00 -0.04 1.21 1.39 2qtgA1 ILE 256 HG23 -0.22 -0.01 -0.18 -0.04 0.93 0.48 2qtgA1 ILE 256 HD13 -0.86 -0.02 -0.13 -0.04 0.88 -0.17 2qtgA1 ASN 257 H 0.16 0.51 -0.16 -0.55 8.53 8.51 2qtgA1 ASN 257 HA 0.22 -0.00 0.37 -0.75 4.76 4.58 2qtgA1 ASN 257 HB2 0.15 0.05 0.11 -0.04 2.88 3.16 2qtgA1 ASN 257 HB3 0.15 -0.03 -0.01 -0.04 2.79 2.86 2qtgA1 ASN 257 HD21 0.06 -0.06 -0.08 -0.04 7.03 6.92 2qtgA1 ASN 257 HD22 0.10 -0.03 -0.10 -0.04 7.74 7.66 2qtgA1 PHE 258 H 0.26 0.47 -0.24 -0.55 8.34 8.27 2qtgA1 PHE 258 HA 0.04 0.03 0.48 -0.75 4.62 4.41 2qtgA1 PHE 258 HB2 0.04 0.00 0.10 -0.04 3.15 3.25 2qtgA1 PHE 258 HB3 0.03 0.06 0.15 -0.04 3.06 3.27 2qtgA1 PHE 258 HD2 0.02 0.03 -0.14 -0.04 7.28 7.15 2qtgA1 PHE 258 HE2 0.02 -0.03 -0.08 -0.04 7.38 7.25 2qtgA1 PHE 258 HZ 0.02 -0.07 -0.20 -0.04 7.32 7.03 2qtgA1 ILE 259 H 0.19 0.52 -0.10 -0.55 8.25 8.31 2qtgA1 ILE 259 HA 0.03 0.06 0.30 -0.75 4.18 3.82 2qtgA1 ILE 259 HB 0.06 0.09 0.06 -0.04 1.89 2.07 2qtgA1 ILE 259 HG12 0.08 0.04 -0.08 -0.04 1.49 1.49 2qtgA1 ILE 259 HG13 0.17 0.09 -0.02 -0.04 1.21 1.41 2qtgA1 ILE 259 HG23 -0.00 -0.03 -0.29 -0.04 0.93 0.56 2qtgA1 ILE 259 HD13 -0.02 -0.05 -0.19 -0.04 0.88 0.57 2qtgA1 ASN 260 H 0.05 0.38 -0.35 -0.55 8.53 8.06 2qtgA1 ASN 260 HA 0.01 -0.05 0.34 -0.75 4.76 4.31 2qtgA1 ASN 260 HB2 0.11 0.07 0.09 -0.04 2.88 3.12 2qtgA1 ASN 260 HB3 0.05 0.18 0.14 -0.04 2.79 3.11 2qtgA1 ASN 260 HD21 -0.02 -0.16 -0.00 -0.04 7.03 6.80 2qtgA1 ASN 260 HD22 -0.00 0.09 -0.09 -0.04 7.74 7.69 2qtgA1 GLY 261 H -0.03 0.18 0.23 -0.55 8.43 8.26 2qtgA1 GLY 261 HA2 -0.03 -0.07 0.35 -0.51 4.01 3.75 2qtgA1 GLY 261 HA3 -0.05 0.08 0.55 -0.51 4.01 4.08 2qtgA1 ARG 262 H -0.07 0.58 -0.04 -0.55 8.46 8.38 2qtgA1 ARG 262 HA -0.07 0.07 0.92 -0.75 4.34 4.51 2qtgA1 ARG 262 HB2 -0.11 0.23 0.04 -0.04 1.90 2.02 2qtgA1 ARG 262 HB3 -0.06 0.05 -0.02 -0.04 1.80 1.72 2qtgA1 ARG 262 HG2 -0.16 -0.15 -0.04 -0.04 1.67 1.28 2qtgA1 ARG 262 HG3 -0.24 0.04 -0.28 -0.04 1.67 1.15 2qtgA1 ARG 262 HD2 -0.83 0.45 -0.08 -0.04 3.22 2.71 2qtgA1 ARG 262 HD3 -0.30 -0.03 -0.24 -0.04 3.22 2.61 2qtgA1 ASN 263 H -0.02 0.07 0.14 -0.55 8.53 8.17 2qtgA1 ASN 263 HA -0.02 0.18 0.74 -0.75 4.76 4.91 2qtgA1 ASN 263 HB2 0.00 0.01 -0.14 -0.04 2.88 2.71 2qtgA1 ASN 263 HB3 -0.01 0.13 -0.45 -0.04 2.79 2.42 2qtgA1 ASN 263 HD21 0.00 -0.07 0.05 -0.04 7.03 6.97 2qtgA1 ASN 263 HD22 -0.00 0.39 0.11 -0.04 7.74 8.20 2qtgA1 LEU 264 H 0.00 0.31 0.08 -0.55 8.37 8.22 2qtgA1 LEU 264 HA 0.04 0.05 0.34 -0.75 4.35 4.02 2qtgA1 LEU 264 HB2 0.04 0.22 0.18 -0.04 1.64 2.04 2qtgA1 LEU 264 HB3 0.01 -0.04 0.09 -0.04 1.64 1.66 2qtgA1 LEU 264 HG -0.11 -0.04 0.05 -0.04 1.64 1.50 2qtgA1 LEU 264 HD13 -0.16 0.03 0.10 -0.04 0.93 0.85 2qtgA1 LEU 264 HD23 -0.45 0.02 -0.01 -0.04 0.89 0.41 2qtgA1 SER 265 H 0.07 0.46 0.02 -0.55 8.46 8.47 2qtgA1 SER 265 HA 0.11 0.07 0.51 -0.75 4.49 4.42 2qtgA1 SER 265 HB2 0.05 0.16 0.08 -0.04 3.95 4.21 2qtgA1 SER 265 HB3 0.04 -0.04 -0.01 -0.04 3.93 3.87 2qtgA1 ASP 266 H 0.06 0.30 -0.48 -0.55 8.40 7.73 2qtgA1 ASP 266 HA 0.05 0.07 0.59 -0.75 4.63 4.58 2qtgA1 ASP 266 HB2 -0.01 0.16 0.03 -0.04 2.71 2.85 2qtgA1 ASP 266 HB3 -0.02 0.01 0.10 -0.04 2.70 2.74 2qtgA1 LEU 267 H 0.13 0.23 -0.52 -0.55 8.37 7.66 2qtgA1 LEU 267 HA 0.21 0.15 0.13 -0.75 4.35 4.08 2qtgA1 LEU 267 HB2 0.36 0.70 0.88 -0.04 1.64 3.54 2qtgA1 LEU 267 HB3 0.53 -0.02 0.08 -0.04 1.64 2.19 2qtgA1 LEU 267 HG 0.15 0.08 0.06 -0.04 1.64 1.89 2qtgA1 LEU 267 HD13 0.12 0.07 -0.26 -0.04 0.93 0.82 2qtgA1 LEU 267 HD23 0.09 0.34 -0.28 -0.04 0.89 1.00