============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 6 0.840 18.077 34.425 -15.433 -99.200 -91.000 HIS 17 0.900 9.198 39.407 -25.284 -99.200 -91.000 TYR 21 0.840 2.467 35.288 -31.899 -99.200 -91.000 HIS 39 0.900 8.977 54.215 -14.492 -99.200 -91.000 PHE 58 1.000 -5.152 56.318 -14.323 -99.200 -91.000 HIS 64 0.900 2.780 44.935 -3.691 -99.200 -91.000 HIS 67 0.900 9.386 45.513 -8.189 -99.200 -91.000 TYR 91 0.840 -7.490 48.319 -19.183 -99.200 -91.000 TYR 104 0.840 -10.743 39.618 2.472 -99.200 -91.000 TRP 106 1.040 -12.039 49.506 0.454 -99.200 -91.000 TRP6 106 1.020 -10.182 50.468 1.535 -99.200 -91.000 TRP 113 1.040 -13.470 49.123 -13.164 -99.200 -91.000 TRP6 113 1.020 -11.655 48.593 -14.576 -99.200 -91.000 TYR 165 0.840 -8.326 31.563 2.348 -99.200 -91.000 TYR 169 0.840 -11.072 31.618 -1.935 -99.200 -91.000 PHE 187 1.000 10.425 35.047 -0.504 -99.200 -91.000 TYR 212 0.840 13.690 52.058 -14.403 -99.200 -91.000 TYR 215 0.840 9.911 46.524 -3.640 -99.200 -91.000 HIS 223 0.900 8.539 37.225 -12.996 -99.200 -91.000 HIS 235 0.900 -2.254 29.437 -29.581 -99.200 -91.000 TRP 238 1.040 -5.644 28.157 -27.197 -99.200 -91.000 TRP6 238 1.020 -3.676 27.406 -26.157 -99.200 -91.000 PHE 258 1.000 3.022 20.861 1.844 -99.200 -91.000 TYR 259 0.840 7.925 21.402 0.664 -99.200 -91.000 TYR 260 0.840 10.577 23.274 -5.628 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1st2A1 ALA 1 HA -0.02 0.02 0.29 -0.75 4.34 3.87 1st2A1 ALA 1 HB3 -0.02 -0.02 0.14 -0.04 1.41 1.48 1st2A1 GLN 2 H -0.03 0.06 -0.01 -0.55 8.47 7.94 1st2A1 GLN 2 HA -0.08 0.25 0.35 -0.75 4.36 4.12 1st2A1 GLN 2 HB2 -0.03 -0.06 -0.38 -0.04 2.15 1.64 1st2A1 GLN 2 HB3 -0.02 -0.10 -0.04 -0.04 2.02 1.81 1st2A1 GLN 2 HG2 -0.02 -0.13 -0.53 -0.04 2.40 1.67 1st2A1 GLN 2 HG3 -0.05 0.17 -0.38 -0.04 2.39 2.09 1st2A1 GLN 2 HE21 -0.02 -0.13 0.00 -0.04 6.97 6.78 1st2A1 GLN 2 HE22 -0.01 -0.10 -0.15 -0.04 7.69 7.39 1st2A1 SER 3 H -0.09 0.56 0.22 -0.55 8.46 8.60 1st2A1 SER 3 HA -0.02 0.16 0.81 -0.75 4.49 4.70 1st2A1 SER 3 HB2 -0.01 -0.06 -0.02 -0.04 3.95 3.82 1st2A1 SER 3 HB3 -0.04 0.03 -0.06 -0.04 3.93 3.82 1st2A1 VAL 4 H 0.02 0.17 0.03 -0.55 8.24 7.90 1st2A1 VAL 4 HA 0.02 0.19 0.70 -0.75 4.13 4.29 1st2A1 VAL 4 HB 0.04 -0.07 0.15 -0.04 2.12 2.20 1st2A1 VAL 4 HG13 0.04 0.03 -0.07 -0.04 0.97 0.92 1st2A1 VAL 4 HG23 0.03 0.02 -0.12 -0.04 0.95 0.85 1st2A1 PRO 5 HA 0.07 0.03 0.58 -0.51 4.44 4.61 1st2A1 PRO 5 HB2 0.07 -0.07 0.13 -0.04 2.28 2.36 1st2A1 PRO 5 HB3 0.06 -0.04 0.22 -0.04 2.02 2.22 1st2A1 PRO 5 HG2 -0.00 0.18 0.17 -0.04 2.03 2.34 1st2A1 PRO 5 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 1st2A1 PRO 5 HD2 0.02 0.24 0.26 -0.04 3.68 4.16 1st2A1 PRO 5 HD3 0.00 0.26 0.27 -0.04 3.65 4.14 1st2A1 TYR 6 H 0.19 0.15 0.23 -0.55 8.29 8.31 1st2A1 TYR 6 HA 0.03 0.15 0.41 -0.75 4.56 4.40 1st2A1 TYR 6 HB2 0.02 0.06 0.18 -0.04 3.06 3.28 1st2A1 TYR 6 HB3 0.03 -0.02 0.17 -0.04 2.98 3.13 1st2A1 TYR 6 HD2 0.02 0.00 0.01 -0.04 7.15 7.14 1st2A1 TYR 6 HE2 0.01 0.07 0.03 -0.04 6.85 6.92 1st2A1 GLY 7 H 0.10 0.11 -0.05 -0.55 8.43 8.03 1st2A1 GLY 7 HA2 -0.17 0.05 0.38 -0.51 4.01 3.77 1st2A1 GLY 7 HA3 0.06 0.08 0.29 -0.51 4.01 3.94 1st2A1 VAL 8 H 0.03 0.21 -0.51 -0.55 8.24 7.42 1st2A1 VAL 8 HA 0.09 0.07 0.34 -0.75 4.13 3.88 1st2A1 VAL 8 HB 0.02 0.18 0.02 -0.04 2.12 2.30 1st2A1 VAL 8 HG13 0.04 0.01 -0.21 -0.04 0.97 0.77 1st2A1 VAL 8 HG23 0.04 0.03 -0.04 -0.04 0.95 0.94 1st2A1 SER 9 H -0.14 0.33 -0.09 -0.55 8.46 8.01 1st2A1 SER 9 HA -0.10 0.02 0.54 -0.75 4.49 4.20 1st2A1 SER 9 HB2 -0.34 0.17 0.22 -0.04 3.95 3.95 1st2A1 SER 9 HB3 -0.12 -0.03 -0.08 -0.04 3.93 3.66 1st2A1 GLN 10 H -0.54 0.67 -0.00 -0.55 8.47 8.06 1st2A1 GLN 10 HA -0.24 0.05 0.45 -0.75 4.36 3.86 1st2A1 GLN 10 HB2 -0.80 -0.05 0.05 -0.04 2.15 1.32 1st2A1 GLN 10 HB3 -0.35 0.01 0.13 -0.04 2.02 1.77 1st2A1 GLN 10 HG2 -0.09 0.05 -0.08 -0.04 2.40 2.24 1st2A1 GLN 10 HG3 -0.03 0.02 0.08 -0.04 2.39 2.42 1st2A1 GLN 10 HE21 0.08 0.24 0.05 -0.04 6.97 7.30 1st2A1 GLN 10 HE22 0.05 -0.01 -0.06 -0.04 7.69 7.63 1st2A1 ILE 11 H -0.11 0.26 -0.42 -0.55 8.25 7.44 1st2A1 ILE 11 HA -0.04 0.33 0.79 -0.75 4.18 4.51 1st2A1 ILE 11 HB 0.00 -0.08 0.06 -0.04 1.89 1.83 1st2A1 ILE 11 HG12 0.02 0.14 0.16 -0.04 1.49 1.77 1st2A1 ILE 11 HG13 -0.02 -0.14 -0.13 -0.04 1.21 0.88 1st2A1 ILE 11 HG23 -0.06 0.03 0.00 -0.04 0.93 0.87 1st2A1 ILE 11 HD13 0.08 -0.02 0.02 -0.04 0.88 0.91 1st2A1 LYS 12 H -0.08 0.40 -0.35 -0.55 8.42 7.83 1st2A1 LYS 12 HA -0.06 0.14 0.37 -0.75 4.32 4.01 1st2A1 LYS 12 HB2 -0.02 -0.06 0.14 -0.04 1.87 1.89 1st2A1 LYS 12 HB3 -0.03 -0.07 0.23 -0.04 1.79 1.88 1st2A1 LYS 12 HG2 -0.02 0.04 0.03 -0.04 1.46 1.46 1st2A1 LYS 12 HG3 -0.03 0.07 -0.30 -0.04 1.46 1.17 1st2A1 LYS 12 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 1st2A1 LYS 12 HD3 -0.01 -0.06 0.01 -0.04 1.68 1.58 1st2A1 LYS 12 HE2 0.01 0.00 -0.00 -0.04 2.99 2.95 1st2A1 LYS 12 HE3 0.00 -0.03 0.00 -0.04 2.99 2.92 1st2A1 ALA 13 H -0.08 0.37 -0.05 -0.55 8.40 8.10 1st2A1 ALA 13 HA -0.16 0.02 0.46 -0.75 4.34 3.91 1st2A1 ALA 13 HB3 -0.08 0.08 0.15 -0.04 1.41 1.51 1st2A1 PRO 14 HA -0.39 0.07 0.29 -0.51 4.44 3.90 1st2A1 PRO 14 HB2 -0.05 0.02 -0.08 -0.04 2.28 2.13 1st2A1 PRO 14 HB3 -0.01 0.03 0.03 -0.04 2.02 2.03 1st2A1 PRO 14 HG2 -0.04 0.00 0.01 -0.04 2.03 1.95 1st2A1 PRO 14 HG3 -0.03 0.07 -0.04 -0.04 2.03 1.99 1st2A1 PRO 14 HD2 -0.10 0.05 -0.03 -0.04 3.68 3.55 1st2A1 PRO 14 HD3 -0.12 0.21 -0.02 -0.04 3.65 3.68 1st2A1 ALA 15 H -0.10 0.31 -0.51 -0.55 8.40 7.55 1st2A1 ALA 15 HA -0.02 0.02 0.59 -0.75 4.34 4.18 1st2A1 ALA 15 HB3 -0.02 0.03 0.08 -0.04 1.41 1.45 1st2A1 LEU 16 H -0.09 0.39 -0.03 -0.55 8.37 8.09 1st2A1 LEU 16 HA 0.08 0.07 0.52 -0.75 4.35 4.27 1st2A1 LEU 16 HB2 -0.04 0.15 0.23 -0.04 1.64 1.94 1st2A1 LEU 16 HB3 0.13 0.10 0.02 -0.04 1.64 1.85 1st2A1 LEU 16 HG 0.01 -0.03 -0.06 -0.04 1.64 1.52 1st2A1 LEU 16 HD13 -0.01 0.01 -0.06 -0.04 0.93 0.83 1st2A1 LEU 16 HD23 -0.02 0.06 -0.18 -0.04 0.89 0.71 1st2A1 HIS 17 H -0.15 0.38 -0.02 -0.55 8.41 8.07 1st2A1 HIS 17 HA -0.00 0.05 0.33 -0.75 4.63 4.25 1st2A1 HIS 17 HB2 0.00 0.06 0.13 -0.04 3.26 3.41 1st2A1 HIS 17 HB3 -0.01 -0.04 0.02 -0.04 3.20 3.13 1st2A1 HIS 17 HD2 0.02 0.19 0.12 -0.04 6.97 7.26 1st2A1 HIS 17 HE1 -0.00 0.07 -0.03 -0.04 7.75 7.74 1st2A1 SER 18 H 0.06 0.49 -0.30 -0.55 8.46 8.16 1st2A1 SER 18 HA 0.03 0.03 0.26 -0.75 4.49 4.05 1st2A1 SER 18 HB2 0.02 0.01 0.01 -0.04 3.95 3.95 1st2A1 SER 18 HB3 0.02 -0.09 0.11 -0.04 3.93 3.93 1st2A1 GLN 19 H 0.06 0.40 -0.47 -0.55 8.47 7.91 1st2A1 GLN 19 HA 0.02 0.04 0.70 -0.75 4.36 4.37 1st2A1 GLN 19 HB2 0.21 0.10 0.13 -0.04 2.15 2.56 1st2A1 GLN 19 HB3 0.22 -0.05 0.05 -0.04 2.02 2.20 1st2A1 GLN 19 HG2 0.07 -0.08 0.05 -0.04 2.40 2.40 1st2A1 GLN 19 HG3 0.06 0.09 0.03 -0.04 2.39 2.53 1st2A1 GLN 19 HE21 0.03 0.06 -0.05 -0.04 6.97 6.97 1st2A1 GLN 19 HE22 0.04 -0.05 -0.05 -0.04 7.69 7.58 1st2A1 GLY 20 H -0.03 0.32 -0.17 -0.55 8.43 8.01 1st2A1 GLY 20 HA2 -0.15 0.03 0.23 -0.51 4.01 3.61 1st2A1 GLY 20 HA3 -0.32 0.10 0.74 -0.51 4.01 4.02 1st2A1 TYR 21 H 0.03 0.54 0.06 -0.55 8.29 8.37 1st2A1 TYR 21 HA -0.02 0.09 0.87 -0.75 4.56 4.74 1st2A1 TYR 21 HB2 -0.02 -0.03 0.01 -0.04 3.06 2.98 1st2A1 TYR 21 HB3 -0.05 0.02 -0.07 -0.04 2.98 2.85 1st2A1 TYR 21 HD2 -0.06 -0.02 -0.21 -0.04 7.15 6.82 1st2A1 TYR 21 HE2 -0.08 0.02 -0.02 -0.04 6.85 6.72 1st2A1 THR 22 H 0.04 0.12 0.17 -0.55 8.28 8.06 1st2A1 THR 22 HA 0.10 0.32 0.92 -0.75 4.39 4.97 1st2A1 THR 22 HB -0.14 -0.06 0.15 -0.04 4.32 4.23 1st2A1 THR 22 HG23 -0.15 0.02 -0.21 -0.04 1.22 0.83 1st2A1 GLY 23 H 0.08 0.14 0.03 -0.55 8.43 8.13 1st2A1 GLY 23 HA2 0.04 0.21 0.07 -0.51 4.01 3.82 1st2A1 GLY 23 HA3 0.04 0.15 0.61 -0.51 4.01 4.29 1st2A1 SER 24 H 0.02 -0.09 -0.08 -0.55 8.46 7.77 1st2A1 SER 24 HA 0.01 0.21 0.28 -0.75 4.49 4.23 1st2A1 SER 24 HB2 0.02 0.03 0.11 -0.04 3.95 4.07 1st2A1 SER 24 HB3 0.01 0.03 -0.13 -0.04 3.93 3.80 1st2A1 ASN 25 H 0.03 0.18 0.19 -0.55 8.53 8.38 1st2A1 ASN 25 HA 0.04 -0.04 0.33 -0.75 4.76 4.34 1st2A1 ASN 25 HB2 0.02 0.31 0.30 -0.04 2.88 3.47 1st2A1 ASN 25 HB3 0.02 -0.04 0.24 -0.04 2.79 2.97 1st2A1 ASN 25 HD21 0.01 -0.06 -0.02 -0.04 7.03 6.91 1st2A1 ASN 25 HD22 0.01 0.06 -0.01 -0.04 7.74 7.76 1st2A1 VAL 26 H 0.04 0.38 -0.19 -0.55 8.24 7.93 1st2A1 VAL 26 HA 0.04 0.20 0.74 -0.75 4.13 4.35 1st2A1 VAL 26 HB 0.04 0.01 0.05 -0.04 2.12 2.17 1st2A1 VAL 26 HG13 0.04 -0.01 -0.19 -0.04 0.97 0.77 1st2A1 VAL 26 HG23 0.02 0.07 -0.32 -0.04 0.95 0.69 1st2A1 LYS 27 H 0.04 0.26 0.23 -0.55 8.42 8.39 1st2A1 LYS 27 HA 0.19 0.22 0.74 -0.75 4.32 4.72 1st2A1 LYS 27 HB2 -0.06 0.18 -0.21 -0.04 1.87 1.74 1st2A1 LYS 27 HB3 -0.16 -0.08 -0.18 -0.04 1.79 1.33 1st2A1 LYS 27 HG2 0.10 -0.10 -0.10 -0.04 1.46 1.32 1st2A1 LYS 27 HG3 0.01 0.06 0.11 -0.04 1.46 1.60 1st2A1 LYS 27 HD2 -0.16 0.37 0.00 -0.04 1.69 1.86 1st2A1 LYS 27 HD3 -0.41 -0.12 -0.11 -0.04 1.68 0.99 1st2A1 LYS 27 HE2 -0.09 0.11 0.08 -0.04 2.99 3.04 1st2A1 LYS 27 HE3 -0.05 -0.12 -0.01 -0.04 2.99 2.77 1st2A1 VAL 28 H 0.20 0.66 0.33 -0.55 8.24 8.88 1st2A1 VAL 28 HA 0.09 0.29 0.98 -0.75 4.13 4.74 1st2A1 VAL 28 HB 0.11 -0.06 -0.04 -0.04 2.12 2.09 1st2A1 VAL 28 HG13 0.08 -0.04 -0.34 -0.04 0.97 0.63 1st2A1 VAL 28 HG23 0.08 0.05 -0.22 -0.04 0.95 0.82 1st2A1 ALA 29 H 0.11 0.90 0.43 -0.55 8.40 9.29 1st2A1 ALA 29 HA 0.24 0.10 0.83 -0.75 4.34 4.75 1st2A1 ALA 29 HB3 0.17 -0.01 0.02 -0.04 1.41 1.55 1st2A1 VAL 30 H 0.11 0.68 0.30 -0.55 8.24 8.78 1st2A1 VAL 30 HA 0.07 0.13 0.74 -0.75 4.13 4.31 1st2A1 VAL 30 HB 0.05 -0.03 0.16 -0.04 2.12 2.26 1st2A1 VAL 30 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.78 1st2A1 VAL 30 HG23 0.05 0.02 -0.14 -0.04 0.95 0.84 1st2A1 ILE 31 H 0.07 0.82 0.14 -0.55 8.25 8.73 1st2A1 ILE 31 HA 0.04 0.22 0.77 -0.75 4.18 4.45 1st2A1 ILE 31 HB 0.08 0.11 0.14 -0.04 1.89 2.17 1st2A1 ILE 31 HG12 0.08 -0.01 -0.20 -0.04 1.49 1.32 1st2A1 ILE 31 HG13 0.09 0.07 -0.16 -0.04 1.21 1.17 1st2A1 ILE 31 HG23 0.08 -0.04 -0.10 -0.04 0.93 0.83 1st2A1 ILE 31 HD13 0.11 -0.02 -0.21 -0.04 0.88 0.73 1st2A1 ASP 32 H 0.03 0.42 0.21 -0.55 8.40 8.51 1st2A1 ASP 32 HA 0.08 0.17 0.57 -0.75 4.63 4.69 1st2A1 ASP 32 HB2 0.08 0.10 -0.59 -0.04 2.71 2.26 1st2A1 ASP 32 HB3 0.08 -0.12 0.03 -0.04 2.70 2.66 1st2A1 SER 33 H 0.11 0.12 0.14 -0.55 8.46 8.29 1st2A1 SER 33 HA 0.03 0.31 0.72 -0.75 4.49 4.79 1st2A1 SER 33 HB2 0.04 0.14 0.12 -0.04 3.95 4.21 1st2A1 SER 33 HB3 0.06 0.07 0.09 -0.04 3.93 4.11 1st2A1 GLY 34 H 0.00 0.06 -0.35 -0.55 8.43 7.59 1st2A1 GLY 34 HA2 -0.08 0.08 0.15 -0.51 4.01 3.65 1st2A1 GLY 34 HA3 -0.05 0.21 0.44 -0.51 4.01 4.11 1st2A1 ILE 35 H -0.03 0.58 0.08 -0.55 8.25 8.33 1st2A1 ILE 35 HA 0.03 0.06 0.60 -0.75 4.18 4.12 1st2A1 ILE 35 HB 0.07 0.02 -0.04 -0.04 1.89 1.89 1st2A1 ILE 35 HG12 0.02 0.15 -0.27 -0.04 1.49 1.34 1st2A1 ILE 35 HG13 -0.00 -0.18 -0.38 -0.04 1.21 0.60 1st2A1 ILE 35 HG23 0.03 0.03 -0.30 -0.04 0.93 0.65 1st2A1 ILE 35 HD13 0.03 0.03 -0.20 -0.04 0.88 0.70 1st2A1 ASP 36 H 0.04 0.10 -0.06 -0.55 8.40 7.94 1st2A1 ASP 36 HA 0.06 0.15 0.48 -0.75 4.63 4.56 1st2A1 ASP 36 HB2 0.04 0.00 0.15 -0.04 2.71 2.87 1st2A1 ASP 36 HB3 0.06 0.06 0.14 -0.04 2.70 2.92 1st2A1 SER 37 H 0.11 0.59 0.43 -0.55 8.46 9.04 1st2A1 SER 37 HA 0.04 0.12 0.39 -0.75 4.49 4.29 1st2A1 SER 37 HB2 -0.12 0.04 0.15 -0.04 3.95 3.98 1st2A1 SER 37 HB3 0.01 -0.01 0.17 -0.04 3.93 4.07 1st2A1 SER 38 H 0.03 -0.09 -0.46 -0.55 8.46 7.39 1st2A1 SER 38 HA -0.02 0.28 0.72 -0.75 4.49 4.71 1st2A1 SER 38 HB2 -0.03 0.05 0.11 -0.04 3.95 4.05 1st2A1 SER 38 HB3 -0.01 -0.03 0.04 -0.04 3.93 3.88 1st2A1 HIS 39 H 0.08 0.37 -0.30 -0.55 8.41 8.01 1st2A1 HIS 39 HA -0.06 0.07 0.67 -0.75 4.63 4.55 1st2A1 HIS 39 HB2 -0.06 -0.11 0.09 -0.04 3.26 3.14 1st2A1 HIS 39 HB3 -0.04 0.07 0.05 -0.04 3.20 3.23 1st2A1 HIS 39 HD2 -0.18 0.31 0.08 -0.04 6.97 7.14 1st2A1 HIS 39 HE1 -0.15 0.04 -0.05 -0.04 7.75 7.54 1st2A1 PRO 40 HA 0.04 0.21 0.49 -0.51 4.44 4.66 1st2A1 PRO 40 HB2 0.05 0.02 -0.12 -0.04 2.28 2.18 1st2A1 PRO 40 HB3 0.00 0.04 0.09 -0.04 2.02 2.10 1st2A1 PRO 40 HG2 -0.01 0.01 0.00 -0.04 2.03 2.00 1st2A1 PRO 40 HG3 -0.06 0.05 0.08 -0.04 2.03 2.06 1st2A1 PRO 40 HD2 -0.64 -0.02 0.26 -0.04 3.68 3.24 1st2A1 PRO 40 HD3 -0.19 0.31 0.33 -0.04 3.65 4.06 1st2A1 ASP 41 H 0.63 0.01 -0.35 -0.55 8.40 8.15 1st2A1 ASP 41 HA 0.10 0.24 0.69 -0.75 4.63 4.91 1st2A1 ASP 41 HB2 0.38 -0.06 -0.01 -0.04 2.71 2.98 1st2A1 ASP 41 HB3 0.06 -0.06 0.07 -0.04 2.70 2.73 1st2A1 LEU 42 H 0.08 0.38 -0.41 -0.55 8.37 7.87 1st2A1 LEU 42 HA -0.02 0.21 0.76 -0.75 4.35 4.55 1st2A1 LEU 42 HB2 0.01 0.08 -0.12 -0.04 1.64 1.57 1st2A1 LEU 42 HB3 -0.02 0.03 -0.21 -0.04 1.64 1.40 1st2A1 LEU 42 HG -0.21 -0.19 -0.39 -0.04 1.64 0.82 1st2A1 LEU 42 HD13 -0.07 0.01 -0.17 -0.04 0.93 0.66 1st2A1 LEU 42 HD23 -0.09 0.07 -0.24 -0.04 0.89 0.59 1st2A1 LYS 43 H -0.01 0.33 0.01 -0.55 8.42 8.19 1st2A1 LYS 43 HA -0.03 0.10 0.78 -0.75 4.32 4.43 1st2A1 LYS 43 HB2 -0.02 0.02 -0.03 -0.04 1.87 1.81 1st2A1 LYS 43 HB3 -0.02 0.06 0.05 -0.04 1.79 1.85 1st2A1 LYS 43 HG2 -0.03 0.00 -0.13 -0.04 1.46 1.26 1st2A1 LYS 43 HG3 -0.04 0.06 -0.07 -0.04 1.46 1.37 1st2A1 LYS 43 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 1st2A1 LYS 43 HD3 -0.02 0.03 -0.03 -0.04 1.68 1.63 1st2A1 LYS 43 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.85 1st2A1 LYS 43 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.86 1st2A1 VAL 44 H -0.04 0.15 0.06 -0.55 8.24 7.87 1st2A1 VAL 44 HA -0.04 0.20 0.83 -0.75 4.13 4.37 1st2A1 VAL 44 HB -0.02 -0.02 0.08 -0.04 2.12 2.12 1st2A1 VAL 44 HG13 0.19 -0.03 0.05 -0.04 0.97 1.14 1st2A1 VAL 44 HG23 0.05 0.00 -0.20 -0.04 0.95 0.76 1st2A1 ALA 45 H -0.28 0.82 0.37 -0.55 8.40 8.78 1st2A1 ALA 45 HA -0.14 0.16 0.90 -0.75 4.34 4.51 1st2A1 ALA 45 HB3 -0.37 0.00 -0.06 -0.04 1.41 0.94 1st2A1 GLY 46 H -0.21 0.29 0.29 -0.55 8.43 8.26 1st2A1 GLY 46 HA2 0.18 0.06 0.31 -0.51 4.01 4.05 1st2A1 GLY 46 HA3 0.16 0.13 0.42 -0.51 4.01 4.20 1st2A1 GLY 47 H 0.26 0.37 0.25 -0.55 8.43 8.76 1st2A1 GLY 47 HA2 -0.27 0.04 0.32 -0.51 4.01 3.58 1st2A1 GLY 47 HA3 -0.34 0.02 0.64 -0.51 4.01 3.81 1st2A1 ALA 48 H -0.62 0.66 0.45 -0.55 8.40 8.35 1st2A1 ALA 48 HA -0.35 0.07 0.57 -0.75 4.34 3.88 1st2A1 ALA 48 HB3 -0.87 0.07 -0.03 -0.04 1.41 0.53 1st2A1 SER 49 H -0.25 0.26 0.19 -0.55 8.46 8.11 1st2A1 SER 49 HA -0.26 0.10 1.23 -0.75 4.49 4.81 1st2A1 SER 49 HB2 -0.22 -0.09 -0.26 -0.04 3.95 3.34 1st2A1 SER 49 HB3 -0.19 0.15 0.02 -0.04 3.93 3.87 1st2A1 MET 50 H -0.18 0.88 0.27 -0.55 8.47 8.90 1st2A1 MET 50 HA -0.17 0.20 0.79 -0.75 4.52 4.58 1st2A1 MET 50 HB2 0.02 -0.02 0.05 -0.04 2.15 2.16 1st2A1 MET 50 HB3 -0.00 -0.09 0.14 -0.04 2.03 2.04 1st2A1 MET 50 HG2 -0.14 -0.06 -0.36 -0.04 2.63 2.02 1st2A1 MET 50 HG3 -0.00 0.01 -0.20 -0.04 2.56 2.33 1st2A1 MET 50 HE3 -0.11 -0.01 -0.26 -0.04 2.10 1.67 1st2A1 VAL 51 H -0.31 0.15 -0.16 -0.55 8.24 7.38 1st2A1 VAL 51 HA -1.58 0.10 0.69 -0.75 4.13 2.59 1st2A1 VAL 51 HB -0.31 0.12 -0.05 -0.04 2.12 1.84 1st2A1 VAL 51 HG13 -0.60 -0.06 -0.13 -0.04 0.97 0.13 1st2A1 VAL 51 HG23 -0.11 0.06 -0.45 -0.04 0.95 0.42 1st2A1 PRO 52 HA -0.24 0.16 0.35 -0.51 4.44 4.20 1st2A1 PRO 52 HB2 -0.16 -0.02 0.02 -0.04 2.28 2.09 1st2A1 PRO 52 HB3 -0.13 0.07 0.04 -0.04 2.02 1.96 1st2A1 PRO 52 HG2 -0.16 -0.00 0.06 -0.04 2.03 1.89 1st2A1 PRO 52 HG3 -0.35 0.13 0.00 -0.04 2.03 1.78 1st2A1 PRO 52 HD2 -1.16 0.00 0.18 -0.04 3.68 2.65 1st2A1 PRO 52 HD3 -1.96 0.32 0.33 -0.04 3.65 2.30 1st2A1 SER 53 H -0.26 0.09 -0.16 -0.55 8.46 7.58 1st2A1 SER 53 HA -0.08 0.17 0.53 -0.75 4.49 4.35 1st2A1 SER 53 HB2 -0.03 0.04 0.14 -0.04 3.95 4.06 1st2A1 SER 53 HB3 -0.04 -0.01 0.05 -0.04 3.93 3.89 1st2A1 GLU 54 H -0.19 0.44 -0.85 -0.55 8.60 7.44 1st2A1 GLU 54 HA -0.08 0.13 0.66 -0.75 4.29 4.24 1st2A1 GLU 54 HB2 -0.14 -0.07 -0.01 -0.04 2.09 1.82 1st2A1 GLU 54 HB3 -0.09 0.07 0.10 -0.04 1.99 2.04 1st2A1 GLU 54 HG2 -0.05 0.13 0.04 -0.04 2.34 2.42 1st2A1 GLU 54 HG3 -0.06 -0.10 -0.35 -0.04 2.34 1.79 1st2A1 THR 55 H -0.09 0.16 -0.03 -0.55 8.28 7.78 1st2A1 THR 55 HA -0.14 0.15 0.37 -0.75 4.39 4.02 1st2A1 THR 55 HB -0.08 0.02 0.10 -0.04 4.32 4.33 1st2A1 THR 55 HG23 -0.09 0.01 0.00 -0.04 1.22 1.10 1st2A1 ASN 56 H -0.07 0.06 -0.34 -0.55 8.53 7.64 1st2A1 ASN 56 HA -0.07 0.23 0.76 -0.75 4.76 4.94 1st2A1 ASN 56 HB2 -0.00 0.02 -0.00 -0.04 2.88 2.86 1st2A1 ASN 56 HB3 -0.02 -0.02 0.07 -0.04 2.79 2.79 1st2A1 ASN 56 HD21 0.12 0.05 -0.07 -0.04 7.03 7.09 1st2A1 ASN 56 HD22 0.05 0.01 -0.06 -0.04 7.74 7.70 1st2A1 PRO 57 HA -0.24 0.14 0.37 -0.51 4.44 4.20 1st2A1 PRO 57 HB2 -0.55 0.11 -0.09 -0.04 2.28 1.70 1st2A1 PRO 57 HB3 -0.40 0.02 -0.48 -0.04 2.02 1.13 1st2A1 PRO 57 HG2 -1.83 0.06 -0.10 -0.04 2.03 0.11 1st2A1 PRO 57 HG3 -0.67 0.09 -0.25 -0.04 2.03 1.16 1st2A1 PRO 57 HD2 -0.23 0.09 0.20 -0.04 3.68 3.70 1st2A1 PRO 57 HD3 -0.26 0.33 0.17 -0.04 3.65 3.85 1st2A1 PHE 58 H -0.25 0.14 -0.26 -0.55 8.34 7.42 1st2A1 PHE 58 HA -0.03 0.30 0.55 -0.75 4.62 4.68 1st2A1 PHE 58 HB2 -0.03 -0.01 0.06 -0.04 3.15 3.13 1st2A1 PHE 58 HB3 -0.03 -0.01 0.23 -0.04 3.06 3.21 1st2A1 PHE 58 HD2 -0.04 0.01 -0.02 -0.04 7.28 7.18 1st2A1 PHE 58 HE2 -0.05 0.08 -0.13 -0.04 7.38 7.24 1st2A1 PHE 58 HZ -0.02 0.03 -0.21 -0.04 7.32 7.07 1st2A1 GLN 59 H -0.03 0.29 -0.82 -0.55 8.47 7.37 1st2A1 GLN 59 HA 0.04 0.08 0.68 -0.75 4.36 4.41 1st2A1 GLN 59 HB2 0.03 -0.00 -0.15 -0.04 2.15 1.99 1st2A1 GLN 59 HB3 -0.01 0.16 0.06 -0.04 2.02 2.19 1st2A1 GLN 59 HG2 0.00 -0.05 -0.43 -0.04 2.40 1.88 1st2A1 GLN 59 HG3 0.01 0.02 -0.14 -0.04 2.39 2.24 1st2A1 GLN 59 HE21 -0.02 -0.02 -0.00 -0.04 6.97 6.89 1st2A1 GLN 59 HE22 -0.03 0.07 0.02 -0.04 7.69 7.71 1st2A1 ASP 60 H 0.03 0.12 -0.12 -0.55 8.40 7.88 1st2A1 ASP 60 HA 0.01 0.42 0.68 -0.75 4.63 4.99 1st2A1 ASP 60 HB2 0.03 0.06 -0.72 -0.04 2.71 2.04 1st2A1 ASP 60 HB3 0.04 -0.05 -0.01 -0.04 2.70 2.64 1st2A1 ASN 61 H 0.01 0.37 0.15 -0.55 8.53 8.52 1st2A1 ASN 61 HA 0.02 0.15 0.40 -0.75 4.76 4.58 1st2A1 ASN 61 HB2 0.01 -0.01 0.06 -0.04 2.88 2.90 1st2A1 ASN 61 HB3 0.01 0.00 0.15 -0.04 2.79 2.92 1st2A1 ASN 61 HD21 -0.01 0.02 -0.00 -0.04 7.03 6.99 1st2A1 ASN 61 HD22 -0.01 -0.08 0.04 -0.04 7.74 7.65 1st2A1 ASN 62 H 0.05 -0.13 -0.29 -0.55 8.53 7.61 1st2A1 ASN 62 HA 0.04 0.34 0.92 -0.75 4.76 5.30 1st2A1 ASN 62 HB2 0.03 0.20 0.05 -0.04 2.88 3.12 1st2A1 ASN 62 HB3 0.05 -0.14 0.12 -0.04 2.79 2.79 1st2A1 ASN 62 HD21 -0.02 -0.01 -0.13 -0.04 7.03 6.82 1st2A1 ASN 62 HD22 0.00 0.43 -0.05 -0.04 7.74 8.09 1st2A1 SER 63 H 0.08 -0.06 -0.06 -0.55 8.46 7.87 1st2A1 SER 63 HA 0.09 -0.01 0.27 -0.75 4.49 4.08 1st2A1 SER 63 HB2 0.11 -0.01 0.16 -0.04 3.95 4.17 1st2A1 SER 63 HB3 0.09 0.08 -0.20 -0.04 3.93 3.86 1st2A1 HIS 64 H 0.18 0.09 -0.44 -0.55 8.41 7.69 1st2A1 HIS 64 HA 0.10 0.14 0.28 -0.75 4.63 4.39 1st2A1 HIS 64 HB2 -0.04 0.11 0.04 -0.04 3.26 3.33 1st2A1 HIS 64 HB3 0.01 -0.09 0.12 -0.04 3.20 3.20 1st2A1 HIS 64 HD2 -0.20 0.01 0.01 -0.04 6.97 6.75 1st2A1 HIS 64 HE1 0.01 0.31 0.12 -0.04 7.75 8.15 1st2A1 GLY 65 H 0.15 0.01 -0.06 -0.55 8.43 7.99 1st2A1 GLY 65 HA2 0.08 0.10 0.36 -0.51 4.01 4.04 1st2A1 GLY 65 HA3 0.08 0.13 0.27 -0.51 4.01 3.97 1st2A1 THR 66 H 0.07 0.02 -0.50 -0.55 8.28 7.32 1st2A1 THR 66 HA 0.01 0.11 0.63 -0.75 4.39 4.38 1st2A1 THR 66 HB 0.05 0.13 -0.03 -0.04 4.32 4.43 1st2A1 THR 66 HG23 -0.02 0.03 -0.36 -0.04 1.22 0.83 1st2A1 HIS 67 H 0.13 0.37 -0.12 -0.55 8.41 8.25 1st2A1 HIS 67 HA -0.04 0.22 0.44 -0.75 4.63 4.49 1st2A1 HIS 67 HB2 0.10 0.06 0.08 -0.04 3.26 3.46 1st2A1 HIS 67 HB3 0.05 0.01 0.09 -0.04 3.20 3.30 1st2A1 HIS 67 HD2 -0.26 -0.00 -0.25 -0.04 6.97 6.41 1st2A1 HIS 67 HE1 0.08 -0.02 -0.17 -0.04 7.75 7.60 1st2A1 VAL 68 H 0.02 0.44 -0.08 -0.55 8.24 8.07 1st2A1 VAL 68 HA 0.02 0.07 0.31 -0.75 4.13 3.78 1st2A1 VAL 68 HB -0.01 -0.02 0.06 -0.04 2.12 2.11 1st2A1 VAL 68 HG13 0.02 0.01 -0.22 -0.04 0.97 0.74 1st2A1 VAL 68 HG23 -0.14 0.08 0.03 -0.04 0.95 0.88 1st2A1 ALA 69 H -0.01 0.40 -0.39 -0.55 8.40 7.85 1st2A1 ALA 69 HA -0.01 0.04 0.38 -0.75 4.34 4.00 1st2A1 ALA 69 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.38 1st2A1 GLY 70 H -0.10 0.34 -0.47 -0.55 8.43 7.65 1st2A1 GLY 70 HA2 -0.10 0.08 0.35 -0.51 4.01 3.82 1st2A1 GLY 70 HA3 -0.15 -0.12 0.30 -0.51 4.01 3.53 1st2A1 THR 71 H -0.13 0.38 -0.24 -0.55 8.28 7.74 1st2A1 THR 71 HA -0.15 0.08 0.45 -0.75 4.39 4.01 1st2A1 THR 71 HB -0.14 0.15 0.09 -0.04 4.32 4.38 1st2A1 THR 71 HG23 -0.60 -0.01 -0.22 -0.04 1.22 0.36 1st2A1 VAL 72 H -0.07 0.33 -0.19 -0.55 8.24 7.76 1st2A1 VAL 72 HA -0.04 -0.00 0.31 -0.75 4.13 3.64 1st2A1 VAL 72 HB -0.01 0.13 0.03 -0.04 2.12 2.23 1st2A1 VAL 72 HG13 0.03 0.01 -0.26 -0.04 0.97 0.71 1st2A1 VAL 72 HG23 0.00 0.04 -0.02 -0.04 0.95 0.94 1st2A1 ALA 73 H -0.04 0.48 -0.18 -0.55 8.40 8.12 1st2A1 ALA 73 HA -0.01 0.09 0.30 -0.75 4.34 3.96 1st2A1 ALA 73 HB3 -0.00 0.01 -0.03 -0.04 1.41 1.35 1st2A1 ALA 74 H -0.05 0.50 -0.01 -0.55 8.40 8.29 1st2A1 ALA 74 HA -0.04 0.15 0.49 -0.75 4.34 4.19 1st2A1 ALA 74 HB3 -0.04 -0.08 -0.02 -0.04 1.41 1.22 1st2A1 LEU 75 H -0.01 0.41 0.25 -0.55 8.37 8.48 1st2A1 LEU 75 HA -0.03 0.19 0.57 -0.75 4.35 4.33 1st2A1 LEU 75 HB2 0.01 -0.08 -0.06 -0.04 1.64 1.46 1st2A1 LEU 75 HB3 -0.01 -0.04 -0.09 -0.04 1.64 1.46 1st2A1 LEU 75 HG -0.01 0.01 -0.07 -0.04 1.64 1.52 1st2A1 LEU 75 HD13 0.01 -0.04 -0.37 -0.04 0.93 0.49 1st2A1 LEU 75 HD23 -0.02 0.04 0.01 -0.04 0.89 0.88 1st2A1 ASN 76 H -0.04 0.17 0.12 -0.55 8.53 8.23 1st2A1 ASN 76 HA -0.04 0.15 0.59 -0.75 4.76 4.71 1st2A1 ASN 76 HB2 -0.10 0.03 0.07 -0.04 2.88 2.84 1st2A1 ASN 76 HB3 -0.06 -0.04 0.18 -0.04 2.79 2.83 1st2A1 ASN 76 HD21 -0.04 -0.03 -0.06 -0.04 7.03 6.86 1st2A1 ASN 76 HD22 -0.07 -0.02 -0.02 -0.04 7.74 7.60 1st2A1 ASN 77 H -0.02 0.38 0.11 -0.55 8.53 8.45 1st2A1 ASN 77 HA -0.01 0.10 0.56 -0.75 4.76 4.66 1st2A1 ASN 77 HB2 0.00 -0.17 0.12 -0.04 2.88 2.79 1st2A1 ASN 77 HB3 -0.01 0.13 -0.28 -0.04 2.79 2.59 1st2A1 ASN 77 HD21 0.04 0.01 -0.09 -0.04 7.03 6.94 1st2A1 ASN 77 HD22 0.02 0.03 -0.13 -0.04 7.74 7.61 1st2A1 SER 78 H -0.00 0.11 0.11 -0.55 8.46 8.13 1st2A1 SER 78 HA -0.01 0.18 0.71 -0.75 4.49 4.61 1st2A1 SER 78 HB2 -0.00 -0.01 0.03 -0.04 3.95 3.92 1st2A1 SER 78 HB3 -0.01 0.00 0.14 -0.04 3.93 4.02 1st2A1 ILE 79 H 0.01 0.08 -0.19 -0.55 8.25 7.59 1st2A1 ILE 79 HA -0.03 0.32 0.75 -0.75 4.18 4.48 1st2A1 ILE 79 HB 0.06 -0.06 -0.01 -0.04 1.89 1.84 1st2A1 ILE 79 HG12 0.04 -0.09 -0.12 -0.04 1.49 1.29 1st2A1 ILE 79 HG13 0.10 0.07 -0.57 -0.04 1.21 0.77 1st2A1 ILE 79 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.72 1st2A1 ILE 79 HD13 0.11 0.01 -0.22 -0.04 0.88 0.74 1st2A1 GLY 80 H -0.14 0.11 0.06 -0.55 8.43 7.91 1st2A1 GLY 80 HA2 -1.05 -0.01 0.26 -0.51 4.01 2.71 1st2A1 GLY 80 HA3 -0.19 -0.06 0.35 -0.51 4.01 3.60 1st2A1 VAL 81 H -0.02 -0.01 0.12 -0.55 8.24 7.78 1st2A1 VAL 81 HA -0.09 0.31 0.84 -0.75 4.13 4.44 1st2A1 VAL 81 HB -0.03 -0.05 0.23 -0.04 2.12 2.23 1st2A1 VAL 81 HG13 -0.09 -0.02 -0.24 -0.04 0.97 0.57 1st2A1 VAL 81 HG23 0.01 -0.02 -0.04 -0.04 0.95 0.86 1st2A1 LEU 82 H -0.02 0.16 0.24 -0.55 8.37 8.21 1st2A1 LEU 82 HA -0.02 0.28 0.45 -0.75 4.35 4.31 1st2A1 LEU 82 HB2 -0.00 0.08 -0.13 -0.04 1.64 1.55 1st2A1 LEU 82 HB3 0.02 -0.17 0.09 -0.04 1.64 1.55 1st2A1 LEU 82 HG 0.05 0.26 -0.14 -0.04 1.64 1.76 1st2A1 LEU 82 HD13 -0.06 0.01 -0.07 -0.04 0.93 0.77 1st2A1 LEU 82 HD23 0.08 -0.05 -0.08 -0.04 0.89 0.80 1st2A1 GLY 83 H -0.02 0.52 0.03 -0.55 8.43 8.41 1st2A1 GLY 83 HA2 -0.03 0.17 0.96 -0.51 4.01 4.60 1st2A1 GLY 83 HA3 -0.02 -0.10 -0.04 -0.51 4.01 3.34 1st2A1 VAL 84 H -0.02 0.68 0.24 -0.55 8.24 8.59 1st2A1 VAL 84 HA 0.10 -0.06 0.47 -0.75 4.13 3.89 1st2A1 VAL 84 HB 0.01 0.02 0.19 -0.04 2.12 2.30 1st2A1 VAL 84 HG13 0.06 0.03 -0.18 -0.04 0.97 0.83 1st2A1 VAL 84 HG23 0.00 -0.00 0.08 -0.04 0.95 0.98 1st2A1 ALA 85 H 0.03 0.81 0.04 -0.55 8.40 8.73 1st2A1 ALA 85 HA 0.09 0.16 0.75 -0.75 4.34 4.58 1st2A1 ALA 85 HB3 0.04 0.01 0.09 -0.04 1.41 1.51 1st2A1 PRO 86 HA -0.03 0.17 0.40 -0.51 4.44 4.47 1st2A1 PRO 86 HB2 -0.09 -0.15 0.04 -0.04 2.28 2.04 1st2A1 PRO 86 HB3 -0.08 0.06 0.04 -0.04 2.02 2.00 1st2A1 PRO 86 HG2 -0.22 -0.06 0.08 -0.04 2.03 1.79 1st2A1 PRO 86 HG3 -0.43 -0.02 0.03 -0.04 2.03 1.57 1st2A1 PRO 86 HD2 -0.11 0.11 0.22 -0.04 3.68 3.86 1st2A1 PRO 86 HD3 -0.06 0.45 -0.34 -0.04 3.65 3.67 1st2A1 SER 87 H -0.04 0.50 -0.11 -0.55 8.46 8.26 1st2A1 SER 87 HA -0.02 0.15 0.79 -0.75 4.49 4.66 1st2A1 SER 87 HB2 -0.01 -0.15 -0.41 -0.04 3.95 3.34 1st2A1 SER 87 HB3 -0.01 -0.07 0.06 -0.04 3.93 3.87 1st2A1 ALA 88 H 0.01 0.38 -0.28 -0.55 8.40 7.96 1st2A1 ALA 88 HA 0.04 0.29 0.37 -0.75 4.34 4.28 1st2A1 ALA 88 HB3 0.05 -0.01 -0.04 -0.04 1.41 1.37 1st2A1 SER 89 H 0.09 0.58 0.21 -0.55 8.46 8.80 1st2A1 SER 89 HA 0.04 0.07 0.44 -0.75 4.49 4.28 1st2A1 SER 89 HB2 0.25 0.02 -0.07 -0.04 3.95 4.12 1st2A1 SER 89 HB3 0.27 -0.04 -0.10 -0.04 3.93 4.02 1st2A1 LEU 90 H -0.02 0.26 0.20 -0.55 8.37 8.27 1st2A1 LEU 90 HA 0.15 0.25 0.68 -0.75 4.35 4.68 1st2A1 LEU 90 HB2 0.01 0.22 0.13 -0.04 1.64 1.96 1st2A1 LEU 90 HB3 -0.02 -0.11 0.23 -0.04 1.64 1.71 1st2A1 LEU 90 HG 0.04 -0.08 -0.14 -0.04 1.64 1.42 1st2A1 LEU 90 HD13 0.04 0.03 -0.11 -0.04 0.93 0.85 1st2A1 LEU 90 HD23 0.00 -0.03 -0.15 -0.04 0.89 0.68 1st2A1 TYR 91 H 0.33 0.74 0.38 -0.55 8.29 9.20 1st2A1 TYR 91 HA 0.12 0.16 0.84 -0.75 4.56 4.93 1st2A1 TYR 91 HB2 0.22 0.03 -0.06 -0.04 3.06 3.21 1st2A1 TYR 91 HB3 0.22 -0.07 -0.23 -0.04 2.98 2.86 1st2A1 TYR 91 HD2 0.30 0.02 -0.30 -0.04 7.15 7.14 1st2A1 TYR 91 HE2 0.14 0.03 -0.22 -0.04 6.85 6.76 1st2A1 ALA 92 H -0.00 0.51 0.35 -0.55 8.40 8.71 1st2A1 ALA 92 HA -0.03 0.15 0.79 -0.75 4.34 4.50 1st2A1 ALA 92 HB3 -0.15 -0.03 0.04 -0.04 1.41 1.23 1st2A1 VAL 93 H -0.06 0.63 0.20 -0.55 8.24 8.46 1st2A1 VAL 93 HA -0.40 0.24 0.98 -0.75 4.13 4.20 1st2A1 VAL 93 HB -0.02 0.01 0.01 -0.04 2.12 2.08 1st2A1 VAL 93 HG13 -0.09 0.01 -0.17 -0.04 0.97 0.68 1st2A1 VAL 93 HG23 -0.18 0.02 -0.29 -0.04 0.95 0.47 1st2A1 LYS 94 H -0.26 0.56 0.32 -0.55 8.42 8.49 1st2A1 LYS 94 HA -0.06 0.21 0.59 -0.75 4.32 4.31 1st2A1 LYS 94 HB2 -0.15 -0.01 -0.03 -0.04 1.87 1.64 1st2A1 LYS 94 HB3 -0.18 -0.07 0.17 -0.04 1.79 1.66 1st2A1 LYS 94 HG2 -0.10 -0.14 -0.30 -0.04 1.46 0.89 1st2A1 LYS 94 HG3 -0.04 0.05 -0.13 -0.04 1.46 1.30 1st2A1 LYS 94 HD2 -0.08 0.03 -0.17 -0.04 1.69 1.43 1st2A1 LYS 94 HD3 -0.13 0.02 -0.14 -0.04 1.68 1.39 1st2A1 LYS 94 HE2 -0.09 -0.02 -0.03 -0.04 2.99 2.81 1st2A1 LYS 94 HE3 -0.04 0.07 -0.00 -0.04 2.99 2.98 1st2A1 VAL 95 H 0.03 0.72 0.44 -0.55 8.24 8.88 1st2A1 VAL 95 HA 0.14 0.03 0.61 -0.75 4.13 4.16 1st2A1 VAL 95 HB 0.21 -0.16 -0.28 -0.04 2.12 1.85 1st2A1 VAL 95 HG13 0.06 0.06 -0.33 -0.04 0.97 0.72 1st2A1 VAL 95 HG23 0.10 0.03 -0.20 -0.04 0.95 0.83 1st2A1 LEU 96 H 0.07 0.25 0.14 -0.55 8.37 8.29 1st2A1 LEU 96 HA 0.20 0.27 0.90 -0.75 4.35 4.96 1st2A1 LEU 96 HB2 0.04 -0.12 -0.20 -0.04 1.64 1.32 1st2A1 LEU 96 HB3 0.03 0.07 -0.43 -0.04 1.64 1.28 1st2A1 LEU 96 HG 0.05 -0.06 -0.31 -0.04 1.64 1.29 1st2A1 LEU 96 HD13 -0.06 0.06 -0.04 -0.04 0.93 0.85 1st2A1 LEU 96 HD23 0.04 0.03 -0.37 -0.04 0.89 0.56 1st2A1 GLY 97 H 0.20 0.66 0.21 -0.55 8.43 8.95 1st2A1 GLY 97 HA2 0.05 0.13 0.36 -0.51 4.01 4.04 1st2A1 GLY 97 HA3 0.13 -0.01 0.32 -0.51 4.01 3.94 1st2A1 ALA 98 H 0.03 0.17 0.14 -0.55 8.40 8.19 1st2A1 ALA 98 HA 0.02 0.03 0.23 -0.75 4.34 3.86 1st2A1 ALA 98 HB3 0.01 0.04 0.10 -0.04 1.41 1.52 1st2A1 ASP 99 H 0.03 -0.01 -0.17 -0.55 8.40 7.70 1st2A1 ASP 99 HA 0.00 0.23 0.48 -0.75 4.63 4.59 1st2A1 ASP 99 HB2 -0.01 0.07 0.16 -0.04 2.71 2.89 1st2A1 ASP 99 HB3 0.01 0.03 0.07 -0.04 2.70 2.77 1st2A1 GLY 100 H 0.01 0.45 -0.60 -0.55 8.43 7.75 1st2A1 GLY 100 HA2 -0.05 0.00 0.27 -0.51 4.01 3.72 1st2A1 GLY 100 HA3 -0.07 0.18 0.60 -0.51 4.01 4.21 1st2A1 SER 101 H -0.01 -0.01 -0.41 -0.55 8.46 7.48 1st2A1 SER 101 HA -0.06 0.21 0.71 -0.75 4.49 4.61 1st2A1 SER 101 HB2 -0.09 0.06 0.09 -0.04 3.95 3.97 1st2A1 SER 101 HB3 -0.05 0.06 -0.04 -0.04 3.93 3.87 1st2A1 GLY 102 H -0.12 0.35 0.23 -0.55 8.43 8.34 1st2A1 GLY 102 HA2 -0.02 0.02 0.68 -0.51 4.01 4.18 1st2A1 GLY 102 HA3 0.06 0.26 0.35 -0.51 4.01 4.17 1st2A1 GLN 103 H -1.32 0.19 0.20 -0.55 8.47 7.00 1st2A1 GLN 103 HA -0.59 0.17 0.71 -0.75 4.36 3.89 1st2A1 GLN 103 HB2 -3.09 0.05 0.17 -0.04 2.15 -0.75 1st2A1 GLN 103 HB3 -0.80 -0.10 0.10 -0.04 2.02 1.18 1st2A1 GLN 103 HG2 -0.55 0.04 0.06 -0.04 2.40 1.91 1st2A1 GLN 103 HG3 -1.13 0.01 -0.05 -0.04 2.39 1.18 1st2A1 GLN 103 HE21 0.05 0.04 0.01 -0.04 6.97 7.03 1st2A1 GLN 103 HE22 -0.18 0.02 -0.01 -0.04 7.69 7.48 1st2A1 TYR 104 H -0.23 0.22 0.17 -0.55 8.29 7.91 1st2A1 TYR 104 HA -0.07 0.16 0.36 -0.75 4.56 4.26 1st2A1 TYR 104 HB2 -0.09 0.01 0.15 -0.04 3.06 3.09 1st2A1 TYR 104 HB3 -0.04 -0.02 -0.03 -0.04 2.98 2.86 1st2A1 TYR 104 HD2 -0.05 -0.02 -0.04 -0.04 7.15 6.99 1st2A1 TYR 104 HE2 -0.05 0.07 -0.19 -0.04 6.85 6.65 1st2A1 SER 105 H -0.03 0.09 -0.16 -0.55 8.46 7.82 1st2A1 SER 105 HA 0.10 0.07 0.33 -0.75 4.49 4.24 1st2A1 SER 105 HB2 0.15 0.10 -0.00 -0.04 3.95 4.15 1st2A1 SER 105 HB3 0.07 0.01 0.06 -0.04 3.93 4.02 1st2A1 TRP 106 H 0.01 0.06 -0.33 -0.55 7.97 7.16 1st2A1 TRP 106 HA 0.02 0.15 0.52 -0.75 4.62 4.56 1st2A1 TRP 106 HB2 0.02 0.11 0.16 -0.04 3.23 3.48 1st2A1 TRP 106 HB3 0.00 0.06 -0.02 -0.04 3.23 3.23 1st2A1 TRP 106 HD1 0.02 -0.02 -0.06 -0.04 7.22 7.11 1st2A1 TRP 106 HE1 0.00 0.01 0.04 -0.04 10.20 10.21 1st2A1 TRP 106 HE3 -0.01 0.45 0.11 -0.04 7.59 8.09 1st2A1 TRP 106 HZ2 -0.01 0.03 0.03 -0.04 7.44 7.45 1st2A1 TRP 106 HZ3 -0.02 0.02 0.02 -0.04 7.13 7.10 1st2A1 TRP 106 HH2 -0.02 0.01 -0.01 -0.04 7.19 7.13 1st2A1 ILE 107 H 0.21 0.44 -0.16 -0.55 8.25 8.19 1st2A1 ILE 107 HA 0.15 0.07 0.39 -0.75 4.18 4.03 1st2A1 ILE 107 HB 0.16 0.04 0.13 -0.04 1.89 2.19 1st2A1 ILE 107 HG12 0.13 0.04 -0.13 -0.04 1.49 1.49 1st2A1 ILE 107 HG13 0.15 0.04 -0.09 -0.04 1.21 1.27 1st2A1 ILE 107 HG23 0.09 0.01 -0.15 -0.04 0.93 0.84 1st2A1 ILE 107 HD13 0.23 -0.03 -0.20 -0.04 0.88 0.83 1st2A1 ILE 108 H 0.11 0.74 -0.01 -0.55 8.25 8.53 1st2A1 ILE 108 HA 0.06 0.03 0.32 -0.75 4.18 3.84 1st2A1 ILE 108 HB 0.07 0.01 0.07 -0.04 1.89 2.00 1st2A1 ILE 108 HG12 -0.01 0.04 -0.15 -0.04 1.49 1.32 1st2A1 ILE 108 HG13 -0.00 0.06 -0.02 -0.04 1.21 1.20 1st2A1 ILE 108 HG23 0.04 0.00 -0.19 -0.04 0.93 0.74 1st2A1 ILE 108 HD13 -0.00 -0.07 -0.28 -0.04 0.88 0.48 1st2A1 ASN 109 H 0.14 0.59 -0.27 -0.55 8.53 8.44 1st2A1 ASN 109 HA 0.11 -0.01 0.49 -0.75 4.76 4.60 1st2A1 ASN 109 HB2 0.15 0.08 0.24 -0.04 2.88 3.31 1st2A1 ASN 109 HB3 0.10 -0.02 0.00 -0.04 2.79 2.84 1st2A1 ASN 109 HD21 0.13 -0.09 -0.04 -0.04 7.03 6.99 1st2A1 ASN 109 HD22 0.15 0.00 -0.03 -0.04 7.74 7.82 1st2A1 GLY 110 H 0.13 0.67 -0.20 -0.55 8.43 8.47 1st2A1 GLY 110 HA2 0.12 -0.02 0.28 -0.51 4.01 3.88 1st2A1 GLY 110 HA3 0.09 0.04 0.18 -0.51 4.01 3.81 1st2A1 ILE 111 H 0.11 0.48 -0.22 -0.55 8.25 8.07 1st2A1 ILE 111 HA 0.12 0.07 0.40 -0.75 4.18 4.01 1st2A1 ILE 111 HB 0.07 0.02 0.08 -0.04 1.89 2.02 1st2A1 ILE 111 HG12 0.07 0.03 -0.09 -0.04 1.49 1.46 1st2A1 ILE 111 HG13 0.08 0.03 -0.06 -0.04 1.21 1.22 1st2A1 ILE 111 HG23 0.05 0.00 -0.21 -0.04 0.93 0.73 1st2A1 ILE 111 HD13 0.05 -0.04 -0.15 -0.04 0.88 0.70 1st2A1 GLU 112 H 0.10 0.68 -0.10 -0.55 8.60 8.74 1st2A1 GLU 112 HA 0.04 -0.01 0.27 -0.75 4.29 3.84 1st2A1 GLU 112 HB2 0.10 0.09 0.18 -0.04 2.09 2.42 1st2A1 GLU 112 HB3 0.05 -0.04 0.03 -0.04 1.99 1.99 1st2A1 GLU 112 HG2 0.05 0.12 0.07 -0.04 2.34 2.55 1st2A1 GLU 112 HG3 0.05 -0.09 -0.02 -0.04 2.34 2.25 1st2A1 TRP 113 H 0.29 0.59 -0.27 -0.55 7.97 8.02 1st2A1 TRP 113 HA 0.00 -0.03 0.31 -0.75 4.62 4.15 1st2A1 TRP 113 HB2 0.01 0.01 0.01 -0.04 3.23 3.22 1st2A1 TRP 113 HB3 0.01 0.16 0.05 -0.04 3.23 3.41 1st2A1 TRP 113 HD1 0.01 -0.03 -0.07 -0.04 7.22 7.08 1st2A1 TRP 113 HE1 0.02 -0.00 -0.08 -0.04 10.20 10.10 1st2A1 TRP 113 HE3 -0.00 0.09 -0.36 -0.04 7.59 7.28 1st2A1 TRP 113 HZ2 0.10 0.01 -0.12 -0.04 7.44 7.40 1st2A1 TRP 113 HZ3 -0.03 0.04 -0.23 -0.04 7.13 6.86 1st2A1 TRP 113 HH2 0.22 0.00 -0.20 -0.04 7.19 7.17 1st2A1 ALA 114 H 0.39 0.53 -0.14 -0.55 8.40 8.64 1st2A1 ALA 114 HA 0.08 -0.00 0.29 -0.75 4.34 3.96 1st2A1 ALA 114 HB3 0.17 0.02 -0.01 -0.04 1.41 1.54 1st2A1 ILE 115 H 0.01 0.60 -0.35 -0.55 8.25 7.97 1st2A1 ILE 115 HA -0.05 0.07 0.44 -0.75 4.18 3.88 1st2A1 ILE 115 HB -0.03 0.08 0.13 -0.04 1.89 2.03 1st2A1 ILE 115 HG12 -0.00 -0.00 -0.07 -0.04 1.49 1.38 1st2A1 ILE 115 HG13 0.02 0.06 -0.07 -0.04 1.21 1.17 1st2A1 ILE 115 HG23 -0.04 -0.01 -0.15 -0.04 0.93 0.69 1st2A1 ILE 115 HD13 0.01 -0.04 -0.19 -0.04 0.88 0.62 1st2A1 ALA 116 H -0.13 0.67 0.05 -0.55 8.40 8.44 1st2A1 ALA 116 HA -0.14 -0.03 0.43 -0.75 4.34 3.85 1st2A1 ALA 116 HB3 -0.19 -0.02 0.10 -0.04 1.41 1.25 1st2A1 ASN 117 H -0.53 0.47 -0.45 -0.55 8.53 7.46 1st2A1 ASN 117 HA -0.35 0.11 0.74 -0.75 4.76 4.50 1st2A1 ASN 117 HB2 -1.24 0.05 -0.01 -0.04 2.88 1.63 1st2A1 ASN 117 HB3 -0.62 -0.04 0.10 -0.04 2.79 2.18 1st2A1 ASN 117 HD21 -1.06 -0.12 -0.10 -0.04 7.03 5.71 1st2A1 ASN 117 HD22 -1.81 0.44 -0.02 -0.04 7.74 6.31 1st2A1 ASN 118 H -0.19 0.59 -0.40 -0.55 8.53 7.99 1st2A1 ASN 118 HA -0.10 0.08 0.22 -0.75 4.76 4.20 1st2A1 ASN 118 HB2 -0.11 0.07 0.10 -0.04 2.88 2.90 1st2A1 ASN 118 HB3 -0.07 -0.02 0.09 -0.04 2.79 2.75 1st2A1 ASN 118 HD21 -0.08 -0.06 -0.06 -0.04 7.03 6.79 1st2A1 ASN 118 HD22 -0.08 -0.01 -0.09 -0.04 7.74 7.53 1st2A1 ASP 120 HA 0.01 -0.03 0.15 -0.75 4.63 4.00 1st2A1 ASP 120 HB2 0.03 0.02 0.15 -0.04 2.71 2.87 1st2A1 ASP 120 HB3 0.03 -0.04 -0.01 -0.04 2.70 2.65 1st2A1 VAL 121 H 0.04 0.65 0.34 -0.55 8.24 8.72 1st2A1 VAL 121 HA 0.05 0.20 0.89 -0.75 4.13 4.51 1st2A1 VAL 121 HB 0.06 -0.08 -0.01 -0.04 2.12 2.04 1st2A1 VAL 121 HG13 0.05 0.01 -0.10 -0.04 0.97 0.89 1st2A1 VAL 121 HG23 0.05 0.01 -0.31 -0.04 0.95 0.66 1st2A1 ILE 122 H 0.05 0.64 0.34 -0.55 8.25 8.73 1st2A1 ILE 122 HA 0.08 0.18 1.01 -0.75 4.18 4.69 1st2A1 ILE 122 HB 0.06 -0.01 0.09 -0.04 1.89 1.99 1st2A1 ILE 122 HG12 0.09 0.01 -0.10 -0.04 1.49 1.45 1st2A1 ILE 122 HG13 0.05 0.06 -0.35 -0.04 1.21 0.92 1st2A1 ILE 122 HG23 0.07 -0.03 -0.14 -0.04 0.93 0.79 1st2A1 ILE 122 HD13 0.06 -0.02 -0.14 -0.04 0.88 0.75 1st2A1 ASN 123 H 0.08 0.68 0.30 -0.55 8.53 9.04 1st2A1 ASN 123 HA 0.06 0.28 0.82 -0.75 4.76 5.16 1st2A1 ASN 123 HB2 0.06 0.01 -0.10 -0.04 2.88 2.81 1st2A1 ASN 123 HB3 0.06 -0.07 0.05 -0.04 2.79 2.80 1st2A1 ASN 123 HD21 0.07 -0.03 -0.14 -0.04 7.03 6.89 1st2A1 ASN 123 HD22 0.07 -0.05 -0.67 -0.04 7.74 7.05 1st2A1 SER 125 HA 0.09 -0.16 0.27 -0.75 4.49 3.94 1st2A1 SER 125 HB2 0.20 -0.04 0.13 -0.04 3.95 4.20 1st2A1 SER 125 HB3 0.15 -0.17 0.14 -0.04 3.93 4.01 1st2A1 LEU 126 H 0.06 0.27 0.25 -0.55 8.37 8.40 1st2A1 LEU 126 HA -0.00 0.03 0.52 -0.75 4.35 4.14 1st2A1 LEU 126 HB2 0.02 -0.07 0.06 -0.04 1.64 1.60 1st2A1 LEU 126 HB3 0.00 0.09 0.04 -0.04 1.64 1.73 1st2A1 LEU 126 HG 0.07 0.11 -0.16 -0.04 1.64 1.61 1st2A1 LEU 126 HD13 0.07 -0.02 -0.19 -0.04 0.93 0.75 1st2A1 LEU 126 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.78 1st2A1 GLY 127 H 0.00 0.25 0.20 -0.55 8.43 8.34 1st2A1 GLY 127 HA2 0.07 0.22 0.51 -0.51 4.01 4.30 1st2A1 GLY 127 HA3 0.02 0.04 0.38 -0.51 4.01 3.94 1st2A1 GLY 128 H 0.12 0.85 0.43 -0.55 8.43 9.28 1st2A1 GLY 128 HA2 0.02 0.19 0.86 -0.51 4.01 4.58 1st2A1 GLY 128 HA3 0.07 -0.01 0.40 -0.51 4.01 3.96 1st2A1 PRO 129 HA 0.12 0.18 0.58 -0.51 4.44 4.81 1st2A1 PRO 129 HB2 0.04 0.04 0.07 -0.04 2.28 2.39 1st2A1 PRO 129 HB3 0.03 0.07 0.10 -0.04 2.02 2.18 1st2A1 PRO 129 HG2 0.00 0.02 0.00 -0.04 2.03 2.02 1st2A1 PRO 129 HG3 -0.00 0.06 0.08 -0.04 2.03 2.13 1st2A1 PRO 129 HD2 -0.00 0.08 0.26 -0.04 3.68 3.97 1st2A1 PRO 129 HD3 0.00 0.18 0.25 -0.04 3.65 4.05 1st2A1 SER 130 H 0.10 0.15 -0.16 -0.55 8.46 8.01 1st2A1 SER 130 HA -0.13 0.19 0.78 -0.75 4.49 4.58 1st2A1 SER 130 HB2 -0.01 -0.07 0.04 -0.04 3.95 3.87 1st2A1 SER 130 HB3 -0.06 0.07 0.10 -0.04 3.93 4.01 1st2A1 GLY 131 H -0.63 0.18 0.14 -0.55 8.43 7.57 1st2A1 GLY 131 HA2 -0.30 0.18 0.82 -0.51 4.01 4.20 1st2A1 GLY 131 HA3 -0.77 0.05 0.29 -0.51 4.01 3.07 1st2A1 SER 132 H -0.09 0.24 0.23 -0.55 8.46 8.30 1st2A1 SER 132 HA -0.03 0.27 0.78 -0.75 4.49 4.76 1st2A1 SER 132 HB2 0.02 0.06 0.11 -0.04 3.95 4.10 1st2A1 SER 132 HB3 0.07 0.13 -0.14 -0.04 3.93 3.94 1st2A1 ALA 133 H -0.03 0.25 0.15 -0.55 8.40 8.22 1st2A1 ALA 133 HA -0.07 0.14 0.37 -0.75 4.34 4.02 1st2A1 ALA 133 HB3 -0.03 0.05 0.09 -0.04 1.41 1.47 1st2A1 ALA 134 H -0.05 0.05 -0.15 -0.55 8.40 7.70 1st2A1 ALA 134 HA -0.04 0.18 0.59 -0.75 4.34 4.31 1st2A1 ALA 134 HB3 -0.02 0.03 0.04 -0.04 1.41 1.42 1st2A1 LEU 135 H -0.13 0.01 -0.24 -0.55 8.37 7.47 1st2A1 LEU 135 HA -0.09 0.11 0.40 -0.75 4.35 4.01 1st2A1 LEU 135 HB2 -0.50 -0.02 0.06 -0.04 1.64 1.14 1st2A1 LEU 135 HB3 -0.22 -0.06 0.19 -0.04 1.64 1.50 1st2A1 LEU 135 HG 0.17 0.06 -0.20 -0.04 1.64 1.63 1st2A1 LEU 135 HD13 -0.11 0.02 -0.03 -0.04 0.93 0.77 1st2A1 LEU 135 HD23 -0.51 -0.03 -0.02 -0.04 0.89 0.29 1st2A1 LYS 136 H -0.13 0.44 -0.08 -0.55 8.42 8.09 1st2A1 LYS 136 HA -0.60 0.05 0.37 -0.75 4.32 3.39 1st2A1 LYS 136 HB2 -0.69 -0.04 0.08 -0.04 1.87 1.18 1st2A1 LYS 136 HB3 -0.28 0.08 0.09 -0.04 1.79 1.64 1st2A1 LYS 136 HG2 -0.40 -0.01 -0.07 -0.04 1.46 0.94 1st2A1 LYS 136 HG3 -1.09 -0.00 0.02 -0.04 1.46 0.34 1st2A1 LYS 136 HD2 -0.23 -0.04 -0.03 -0.04 1.69 1.35 1st2A1 LYS 136 HD3 -0.18 0.03 -0.06 -0.04 1.68 1.42 1st2A1 LYS 136 HE2 -0.17 -0.00 -0.02 -0.04 2.99 2.76 1st2A1 LYS 136 HE3 -0.08 0.02 -0.03 -0.04 2.99 2.86 1st2A1 ALA 137 H -0.12 0.37 -0.33 -0.55 8.40 7.78 1st2A1 ALA 137 HA -0.09 0.03 0.32 -0.75 4.34 3.85 1st2A1 ALA 137 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 1st2A1 ALA 138 H -0.05 0.42 -0.25 -0.55 8.40 7.98 1st2A1 ALA 138 HA -0.01 0.07 0.49 -0.75 4.34 4.13 1st2A1 ALA 138 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1st2A1 VAL 139 H -0.03 0.67 -0.02 -0.55 8.24 8.31 1st2A1 VAL 139 HA 0.03 0.03 0.39 -0.75 4.13 3.82 1st2A1 VAL 139 HB 0.01 0.02 0.10 -0.04 2.12 2.20 1st2A1 VAL 139 HG13 0.10 0.01 -0.09 -0.04 0.97 0.95 1st2A1 VAL 139 HG23 0.10 0.17 0.01 -0.04 0.95 1.20 1st2A1 ASP 140 H -0.07 0.70 -0.17 -0.55 8.40 8.31 1st2A1 ASP 140 HA -0.03 0.00 0.44 -0.75 4.63 4.29 1st2A1 ASP 140 HB2 -0.07 0.08 0.13 -0.04 2.71 2.80 1st2A1 ASP 140 HB3 -0.05 -0.03 0.01 -0.04 2.70 2.60 1st2A1 LYS 141 H -0.02 0.37 -0.39 -0.55 8.42 7.82 1st2A1 LYS 141 HA -0.01 -0.02 0.39 -0.75 4.32 3.92 1st2A1 LYS 141 HB2 -0.02 0.04 0.15 -0.04 1.87 2.00 1st2A1 LYS 141 HB3 -0.01 0.08 0.19 -0.04 1.79 2.01 1st2A1 LYS 141 HG2 -0.01 0.03 -0.20 -0.04 1.46 1.25 1st2A1 LYS 141 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 1st2A1 LYS 141 HD2 -0.01 -0.05 -0.02 -0.04 1.69 1.57 1st2A1 LYS 141 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.59 1st2A1 LYS 141 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.93 1st2A1 LYS 141 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.91 1st2A1 ALA 142 H 0.00 0.59 -0.08 -0.55 8.40 8.37 1st2A1 ALA 142 HA 0.00 0.04 0.40 -0.75 4.34 4.03 1st2A1 ALA 142 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 1st2A1 VAL 143 H 0.01 0.49 -0.10 -0.55 8.24 8.09 1st2A1 VAL 143 HA 0.01 0.23 0.56 -0.75 4.13 4.18 1st2A1 VAL 143 HB 0.01 -0.01 0.16 -0.04 2.12 2.23 1st2A1 VAL 143 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 1st2A1 VAL 143 HG23 0.03 0.05 0.08 -0.04 0.95 1.07 1st2A1 ALA 144 H -0.00 0.69 -0.11 -0.55 8.40 8.43 1st2A1 ALA 144 HA -0.01 -0.04 0.42 -0.75 4.34 3.97 1st2A1 ALA 144 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 1st2A1 SER 145 H -0.00 0.37 -0.39 -0.55 8.46 7.89 1st2A1 SER 145 HA -0.01 -0.04 0.34 -0.75 4.49 4.03 1st2A1 SER 145 HB2 -0.01 0.12 0.14 -0.04 3.95 4.15 1st2A1 SER 145 HB3 -0.02 -0.03 0.03 -0.04 3.93 3.87 1st2A1 GLY 146 H 0.00 0.34 -0.24 -0.55 8.43 7.99 1st2A1 GLY 146 HA2 0.01 -0.14 0.28 -0.51 4.01 3.66 1st2A1 GLY 146 HA3 0.01 0.22 0.99 -0.51 4.01 4.72 1st2A1 VAL 147 H 0.01 0.35 0.17 -0.55 8.24 8.22 1st2A1 VAL 147 HA 0.02 0.33 0.53 -0.75 4.13 4.25 1st2A1 VAL 147 HB 0.02 -0.07 -0.16 -0.04 2.12 1.86 1st2A1 VAL 147 HG13 0.03 -0.00 -0.48 -0.04 0.97 0.48 1st2A1 VAL 147 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.76 1st2A1 VAL 148 H 0.04 0.67 0.35 -0.55 8.24 8.74 1st2A1 VAL 148 HA 0.04 0.06 0.52 -0.75 4.13 4.00 1st2A1 VAL 148 HB 0.05 0.01 0.27 -0.04 2.12 2.42 1st2A1 VAL 148 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 1st2A1 VAL 148 HG23 0.06 0.03 0.06 -0.04 0.95 1.06 1st2A1 VAL 149 H 0.04 0.25 0.25 -0.55 8.24 8.23 1st2A1 VAL 149 HA 0.05 0.17 0.84 -0.75 4.13 4.44 1st2A1 VAL 149 HB 0.05 0.03 0.10 -0.04 2.12 2.26 1st2A1 VAL 149 HG13 0.06 -0.03 -0.17 -0.04 0.97 0.79 1st2A1 VAL 149 HG23 0.04 0.05 -0.18 -0.04 0.95 0.82 1st2A1 VAL 150 H 0.05 0.67 0.39 -0.55 8.24 8.80 1st2A1 VAL 150 HA 0.04 0.24 0.84 -0.75 4.13 4.50 1st2A1 VAL 150 HB 0.05 -0.05 0.09 -0.04 2.12 2.17 1st2A1 VAL 150 HG13 0.05 -0.02 -0.05 -0.04 0.97 0.90 1st2A1 VAL 150 HG23 0.05 0.03 -0.23 -0.04 0.95 0.76 1st2A1 ALA 151 H 0.03 0.65 0.37 -0.55 8.40 8.91 1st2A1 ALA 151 HA 0.05 0.11 0.89 -0.75 4.34 4.64 1st2A1 ALA 151 HB3 0.02 0.02 -0.09 -0.04 1.41 1.33 1st2A1 ALA 152 H 0.04 0.10 0.20 -0.55 8.40 8.19 1st2A1 ALA 152 HA 0.04 0.24 0.67 -0.75 4.34 4.54 1st2A1 ALA 152 HB3 0.05 -0.04 -0.18 -0.04 1.41 1.19 1st2A1 ALA 153 H 0.01 0.74 0.33 -0.55 8.40 8.94 1st2A1 ALA 153 HA -0.06 0.08 0.23 -0.75 4.34 3.84 1st2A1 ALA 153 HB3 -0.05 -0.02 -0.17 -0.04 1.41 1.13 1st2A1 GLY 154 H 0.02 -0.02 -0.14 -0.55 8.43 7.75 1st2A1 GLY 154 HA2 0.01 0.02 0.19 -0.51 4.01 3.71 1st2A1 GLY 154 HA3 -0.02 0.26 0.84 -0.51 4.01 4.59 1st2A1 ASN 155 H 0.02 0.21 0.07 -0.55 8.53 8.28 1st2A1 ASN 155 HA 0.20 0.31 0.82 -0.75 4.76 5.34 1st2A1 ASN 155 HB2 -0.03 0.06 0.18 -0.04 2.88 3.05 1st2A1 ASN 155 HB3 0.06 0.02 0.11 -0.04 2.79 2.95 1st2A1 ASN 155 HD21 -0.04 -0.10 0.01 -0.04 7.03 6.86 1st2A1 ASN 155 HD22 -0.06 0.14 0.02 -0.04 7.74 7.80 1st2A1 GLU 156 H 0.03 0.15 -0.18 -0.55 8.60 8.05 1st2A1 GLU 156 HA 0.03 0.11 0.64 -0.75 4.29 4.32 1st2A1 GLU 156 HB2 -0.01 0.18 0.06 -0.04 2.09 2.28 1st2A1 GLU 156 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 1st2A1 GLU 156 HG2 0.00 -0.34 -0.13 -0.04 2.34 1.83 1st2A1 GLU 156 HG3 -0.01 0.13 -0.03 -0.04 2.34 2.39 1st2A1 GLY 157 H 0.06 0.44 -0.30 -0.55 8.43 8.08 1st2A1 GLY 157 HA2 0.02 0.14 -0.05 -0.51 4.01 3.61 1st2A1 GLY 157 HA3 0.04 -0.03 0.44 -0.51 4.01 3.96 1st2A1 THR 158 H 0.05 0.12 0.22 -0.55 8.28 8.12 1st2A1 THR 158 HA 0.06 0.17 0.78 -0.75 4.39 4.65 1st2A1 THR 158 HB 0.21 0.02 0.01 -0.04 4.32 4.53 1st2A1 THR 158 HG23 0.20 0.02 -0.19 -0.04 1.22 1.20 1st2A1 SER 159 H 0.10 0.32 -0.15 -0.55 8.46 8.19 1st2A1 SER 159 HA 0.05 0.08 0.61 -0.75 4.49 4.48 1st2A1 SER 159 HB2 0.03 0.13 -0.22 -0.04 3.95 3.85 1st2A1 SER 159 HB3 0.04 0.02 0.04 -0.04 3.93 4.00 1st2A1 GLY 160 H 0.07 0.14 0.00 -0.55 8.43 8.09 1st2A1 GLY 160 HA2 0.05 0.03 0.34 -0.51 4.01 3.92 1st2A1 GLY 160 HA3 0.04 -0.03 0.39 -0.51 4.01 3.90 1st2A1 SER 161 H 0.03 0.07 0.24 -0.55 8.46 8.25 1st2A1 SER 161 HA -0.04 0.24 0.84 -0.75 4.49 4.77 1st2A1 SER 161 HB2 -0.06 0.01 0.14 -0.04 3.95 3.99 1st2A1 SER 161 HB3 -0.12 0.00 0.02 -0.04 3.93 3.79 1st2A1 SER 162 H 0.09 0.42 0.07 -0.55 8.46 8.50 1st2A1 SER 162 HA 0.09 0.03 0.65 -0.75 4.49 4.50 1st2A1 SER 162 HB2 0.05 0.07 -0.04 -0.04 3.95 3.98 1st2A1 SER 162 HB3 0.04 -0.02 0.13 -0.04 3.93 4.04 1st2A1 SER 163 H 0.03 0.02 0.23 -0.55 8.46 8.20 1st2A1 SER 163 HA -0.19 0.10 0.53 -0.75 4.49 4.17 1st2A1 SER 163 HB2 -0.07 -0.03 0.24 -0.04 3.95 4.05 1st2A1 SER 163 HB3 -0.06 -0.00 0.16 -0.04 3.93 3.98 1st2A1 THR 164 H -0.20 1.31 0.49 -0.55 8.28 9.33 1st2A1 THR 164 HA -0.05 0.18 0.76 -0.75 4.39 4.52 1st2A1 THR 164 HB -0.03 -0.09 0.02 -0.04 4.32 4.18 1st2A1 THR 164 HG23 -0.00 0.04 -0.36 -0.04 1.22 0.85 1st2A1 VAL 165 H -0.17 0.03 -0.02 -0.55 8.24 7.53 1st2A1 VAL 165 HA -0.13 0.26 0.43 -0.75 4.13 3.94 1st2A1 VAL 165 HB -0.20 -0.09 -0.04 -0.04 2.12 1.75 1st2A1 VAL 165 HG13 -0.17 0.03 -0.26 -0.04 0.97 0.52 1st2A1 VAL 165 HG23 -0.19 0.02 -0.34 -0.04 0.95 0.40 1st2A1 GLY 166 H -0.11 0.53 0.22 -0.55 8.43 8.51 1st2A1 GLY 166 HA2 -0.15 0.19 0.84 -0.51 4.01 4.38 1st2A1 GLY 166 HA3 -0.06 -0.04 0.22 -0.51 4.01 3.62 1st2A1 TYR 167 H 0.14 1.11 0.39 -0.55 8.29 9.38 1st2A1 TYR 167 HA -0.31 -0.07 0.65 -0.75 4.56 4.08 1st2A1 TYR 167 HB2 -0.03 0.15 -0.02 -0.04 3.06 3.12 1st2A1 TYR 167 HB3 -0.24 -0.07 -0.00 -0.04 2.98 2.62 1st2A1 TYR 167 HD2 -0.70 0.04 -0.23 -0.04 7.15 6.22 1st2A1 TYR 167 HE2 -0.04 0.11 -0.15 -0.04 6.85 6.73 1st2A1 PRO 168 HA -0.28 -0.06 0.33 -0.51 4.44 3.93 1st2A1 PRO 168 HB2 0.13 0.10 -0.02 -0.04 2.28 2.45 1st2A1 PRO 168 HB3 0.11 -0.08 0.02 -0.04 2.02 2.03 1st2A1 PRO 168 HG2 0.04 0.14 -0.08 -0.04 2.03 2.08 1st2A1 PRO 168 HG3 0.06 0.03 -0.02 -0.04 2.03 2.06 1st2A1 PRO 168 HD2 0.04 0.36 0.30 -0.04 3.68 4.34 1st2A1 PRO 168 HD3 0.08 0.01 0.16 -0.04 3.65 3.85 1st2A1 GLY 169 H -0.11 0.23 -0.04 -0.55 8.43 7.96 1st2A1 GLY 169 HA2 -0.05 0.11 0.24 -0.51 4.01 3.79 1st2A1 GLY 169 HA3 -0.10 0.07 0.16 -0.51 4.01 3.63 1st2A1 LYS 170 H -0.45 0.27 -0.27 -0.55 8.42 7.42 1st2A1 LYS 170 HA -0.26 0.03 0.18 -0.75 4.32 3.52 1st2A1 LYS 170 HB2 -1.11 0.00 -0.32 -0.04 1.87 0.41 1st2A1 LYS 170 HB3 -0.73 -0.07 -0.24 -0.04 1.79 0.70 1st2A1 LYS 170 HG2 -0.23 -0.03 -0.03 -0.04 1.46 1.13 1st2A1 LYS 170 HG3 -0.32 -0.02 -0.09 -0.04 1.46 0.99 1st2A1 LYS 170 HD2 -0.67 0.18 -0.14 -0.04 1.69 1.02 1st2A1 LYS 170 HD3 -0.54 -0.10 -0.12 -0.04 1.68 0.88 1st2A1 LYS 170 HE2 -0.01 -0.04 -0.03 -0.04 2.99 2.87 1st2A1 LYS 170 HE3 -0.09 -0.06 -0.02 -0.04 2.99 2.78 1st2A1 TYR 171 H -0.29 0.20 -0.52 -0.55 8.29 7.13 1st2A1 TYR 171 HA 0.01 0.05 0.40 -0.75 4.56 4.26 1st2A1 TYR 171 HB2 0.02 0.19 0.02 -0.04 3.06 3.25 1st2A1 TYR 171 HB3 0.02 -0.09 -0.05 -0.04 2.98 2.82 1st2A1 TYR 171 HD2 0.07 0.12 -0.06 -0.04 7.15 7.24 1st2A1 TYR 171 HE2 0.12 -0.04 -0.10 -0.04 6.85 6.79 1st2A1 PRO 172 HA 0.03 0.18 0.28 -0.51 4.44 4.42 1st2A1 PRO 172 HB2 0.03 -0.03 0.02 -0.04 2.28 2.26 1st2A1 PRO 172 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 1st2A1 PRO 172 HG2 0.05 -0.03 0.08 -0.04 2.03 2.08 1st2A1 PRO 172 HG3 0.05 0.07 0.10 -0.04 2.03 2.20 1st2A1 PRO 172 HD2 0.15 -0.02 0.18 -0.04 3.68 3.94 1st2A1 PRO 172 HD3 0.15 0.21 0.25 -0.04 3.65 4.22 1st2A1 SER 173 H 0.07 -0.03 -0.23 -0.55 8.46 7.72 1st2A1 SER 173 HA 0.03 0.10 0.38 -0.75 4.49 4.24 1st2A1 SER 173 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 1st2A1 SER 173 HB3 0.01 -0.07 0.05 -0.04 3.93 3.87 1st2A1 VAL 174 H 0.08 0.42 -0.45 -0.55 8.24 7.74 1st2A1 VAL 174 HA 0.05 0.16 0.77 -0.75 4.13 4.36 1st2A1 VAL 174 HB 0.06 0.23 -0.03 -0.04 2.12 2.34 1st2A1 VAL 174 HG13 0.04 -0.02 -0.50 -0.04 0.97 0.44 1st2A1 VAL 174 HG23 0.12 -0.07 -0.19 -0.04 0.95 0.78 1st2A1 ILE 175 H 0.03 0.52 0.32 -0.55 8.25 8.57 1st2A1 ILE 175 HA 0.02 0.10 0.49 -0.75 4.18 4.03 1st2A1 ILE 175 HB 0.03 -0.08 0.25 -0.04 1.89 2.06 1st2A1 ILE 175 HG12 0.03 0.02 0.01 -0.04 1.49 1.51 1st2A1 ILE 175 HG13 0.03 0.13 0.16 -0.04 1.21 1.49 1st2A1 ILE 175 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.77 1st2A1 ILE 175 HD13 0.04 -0.02 -0.05 -0.04 0.88 0.81 1st2A1 ALA 176 H -0.01 0.25 0.29 -0.55 8.40 8.38 1st2A1 ALA 176 HA -0.01 0.15 0.68 -0.75 4.34 4.40 1st2A1 ALA 176 HB3 -0.06 0.06 -0.06 -0.04 1.41 1.31 1st2A1 VAL 177 H 0.00 0.34 0.27 -0.55 8.24 8.31 1st2A1 VAL 177 HA 0.00 0.33 1.00 -0.75 4.13 4.72 1st2A1 VAL 177 HB 0.04 -0.10 0.14 -0.04 2.12 2.16 1st2A1 VAL 177 HG13 0.05 0.02 -0.35 -0.04 0.97 0.65 1st2A1 VAL 177 HG23 0.04 0.04 -0.21 -0.04 0.95 0.77 1st2A1 GLY 178 H -0.02 0.73 0.42 -0.55 8.43 9.02 1st2A1 GLY 178 HA2 -0.01 -0.00 0.88 -0.51 4.01 4.36 1st2A1 GLY 178 HA3 -0.06 0.16 0.36 -0.51 4.01 3.96 1st2A1 ALA 179 H -0.05 0.11 0.23 -0.55 8.40 8.15 1st2A1 ALA 179 HA -0.00 0.51 1.11 -0.75 4.34 5.20 1st2A1 ALA 179 HB3 0.07 -0.04 -0.05 -0.04 1.41 1.35 1st2A1 VAL 180 H -0.02 0.55 0.21 -0.55 8.24 8.43 1st2A1 VAL 180 HA -0.06 0.20 0.76 -0.75 4.13 4.27 1st2A1 VAL 180 HB 0.04 -0.07 -0.23 -0.04 2.12 1.82 1st2A1 VAL 180 HG13 0.03 0.01 -0.41 -0.04 0.97 0.56 1st2A1 VAL 180 HG23 0.01 0.05 -0.29 -0.04 0.95 0.67 1st2A1 ASP 181 H 0.01 0.53 0.14 -0.55 8.40 8.54 1st2A1 ASP 181 HA 0.05 0.09 0.59 -0.75 4.63 4.61 1st2A1 ASP 181 HB2 0.04 -0.01 0.17 -0.04 2.71 2.88 1st2A1 ASP 181 HB3 0.01 0.05 0.04 -0.04 2.70 2.76 1st2A1 SER 182 H 0.06 0.18 0.16 -0.55 8.46 8.31 1st2A1 SER 182 HA 0.19 0.18 0.57 -0.75 4.49 4.68 1st2A1 SER 182 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 1st2A1 SER 182 HB3 -0.02 0.08 0.13 -0.04 3.93 4.08 1st2A1 SER 183 H 0.05 -0.08 -0.37 -0.55 8.46 7.51 1st2A1 SER 183 HA 0.04 0.22 0.57 -0.75 4.49 4.56 1st2A1 SER 183 HB2 0.03 -0.13 0.01 -0.04 3.95 3.82 1st2A1 SER 183 HB3 0.03 0.07 -0.03 -0.04 3.93 3.95 1st2A1 ASN 184 H 0.07 0.28 -0.46 -0.55 8.53 7.86 1st2A1 ASN 184 HA 0.07 0.08 0.13 -0.75 4.76 4.28 1st2A1 ASN 184 HB2 0.04 0.16 -0.01 -0.04 2.88 3.03 1st2A1 ASN 184 HB3 0.07 -0.00 0.12 -0.04 2.79 2.95 1st2A1 ASN 184 HD21 0.04 0.04 -0.06 -0.04 7.03 7.01 1st2A1 ASN 184 HD22 0.03 0.01 -0.07 -0.04 7.74 7.67 1st2A1 GLN 185 H 0.06 -0.17 -0.45 -0.55 8.47 7.37 1st2A1 GLN 185 HA 0.18 0.22 0.61 -0.75 4.36 4.61 1st2A1 GLN 185 HB2 0.05 0.10 -0.05 -0.04 2.15 2.21 1st2A1 GLN 185 HB3 0.03 -0.18 0.00 -0.04 2.02 1.84 1st2A1 GLN 185 HG2 0.01 0.07 -0.20 -0.04 2.40 2.23 1st2A1 GLN 185 HG3 0.07 0.03 0.01 -0.04 2.39 2.45 1st2A1 GLN 185 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.90 1st2A1 GLN 185 HE22 0.00 0.04 -0.02 -0.04 7.69 7.67 1st2A1 ARG 186 H 0.17 0.16 0.08 -0.55 8.46 8.32 1st2A1 ARG 186 HA -0.18 0.06 0.43 -0.75 4.34 3.89 1st2A1 ARG 186 HB2 -0.77 0.05 -0.01 -0.04 1.90 1.14 1st2A1 ARG 186 HB3 -0.19 -0.10 0.03 -0.04 1.80 1.50 1st2A1 ARG 186 HG2 -0.22 0.17 -0.29 -0.04 1.67 1.29 1st2A1 ARG 186 HG3 -0.28 0.02 -0.01 -0.04 1.67 1.36 1st2A1 ARG 186 HD2 -0.15 0.08 -0.09 -0.04 3.22 3.03 1st2A1 ARG 186 HD3 -0.08 -0.14 -0.13 -0.04 3.22 2.83 1st2A1 ALA 187 H -0.25 0.79 0.46 -0.55 8.40 8.86 1st2A1 ALA 187 HA -0.21 0.02 0.48 -0.75 4.34 3.88 1st2A1 ALA 187 HB3 -0.65 -0.02 -0.01 -0.04 1.41 0.69 1st2A1 SER 188 H -0.18 0.12 0.15 -0.55 8.46 8.00 1st2A1 SER 188 HA -0.11 0.15 0.20 -0.75 4.49 3.97 1st2A1 SER 188 HB2 -0.00 0.04 0.01 -0.04 3.95 3.95 1st2A1 SER 188 HB3 -0.03 0.03 0.10 -0.04 3.93 3.99 1st2A1 PHE 189 H -0.90 -0.03 -0.43 -0.55 8.34 6.43 1st2A1 PHE 189 HA -0.00 0.18 0.60 -0.75 4.62 4.65 1st2A1 PHE 189 HB2 -0.01 0.06 0.04 -0.04 3.15 3.21 1st2A1 PHE 189 HB3 0.00 0.01 0.00 -0.04 3.06 3.03 1st2A1 PHE 189 HD2 -0.00 -0.01 -0.18 -0.04 7.28 7.05 1st2A1 PHE 189 HE2 0.01 -0.03 -0.09 -0.04 7.38 7.23 1st2A1 PHE 189 HZ 0.02 0.20 -0.05 -0.04 7.32 7.45 1st2A1 SER 190 H -0.59 0.35 -0.09 -0.55 8.46 7.57 1st2A1 SER 190 HA 0.02 -0.08 0.49 -0.75 4.49 4.16 1st2A1 SER 190 HB2 -0.35 0.02 0.31 -0.04 3.95 3.89 1st2A1 SER 190 HB3 -0.19 0.13 0.11 -0.04 3.93 3.94 1st2A1 SER 191 H 0.00 0.20 0.25 -0.55 8.46 8.37 1st2A1 SER 191 HA -0.04 0.20 0.41 -0.75 4.49 4.30 1st2A1 SER 191 HB2 -0.03 -0.00 -0.27 -0.04 3.95 3.60 1st2A1 SER 191 HB3 -0.10 -0.02 -0.48 -0.04 3.93 3.29 1st2A1 VAL 192 H -0.16 0.16 0.15 -0.55 8.24 7.84 1st2A1 VAL 192 HA -0.35 0.26 0.88 -0.75 4.13 4.16 1st2A1 VAL 192 HB -0.74 0.15 0.08 -0.04 2.12 1.58 1st2A1 VAL 192 HG13 -0.03 0.07 -0.31 -0.04 0.97 0.66 1st2A1 VAL 192 HG23 -0.14 0.04 -0.03 -0.04 0.95 0.78 1st2A1 GLY 193 H -0.92 0.73 0.33 -0.55 8.43 8.03 1st2A1 GLY 193 HA2 -1.26 0.08 0.37 -0.51 4.01 2.69 1st2A1 GLY 193 HA3 -0.45 -0.02 0.84 -0.51 4.01 3.88 1st2A1 PRO 194 HA -0.02 0.12 0.38 -0.51 4.44 4.40 1st2A1 PRO 194 HB2 -0.01 0.07 0.02 -0.04 2.28 2.32 1st2A1 PRO 194 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 1st2A1 PRO 194 HG2 0.02 0.04 0.12 -0.04 2.03 2.16 1st2A1 PRO 194 HG3 0.11 0.04 0.11 -0.04 2.03 2.24 1st2A1 PRO 194 HD2 -0.10 0.07 0.27 -0.04 3.68 3.87 1st2A1 PRO 194 HD3 -0.01 0.16 0.23 -0.04 3.65 3.99 1st2A1 GLU 195 H -0.13 -0.02 -0.21 -0.55 8.60 7.69 1st2A1 GLU 195 HA -0.05 0.16 0.42 -0.75 4.29 4.07 1st2A1 GLU 195 HB2 -0.14 -0.09 -0.12 -0.04 2.09 1.69 1st2A1 GLU 195 HB3 -0.09 0.23 0.03 -0.04 1.99 2.12 1st2A1 GLU 195 HG2 -0.10 0.14 0.06 -0.04 2.34 2.39 1st2A1 GLU 195 HG3 -0.06 -0.03 -0.03 -0.04 2.34 2.18 1st2A1 LEU 196 H -0.16 0.16 -0.40 -0.55 8.37 7.42 1st2A1 LEU 196 HA -0.09 -0.06 0.29 -0.75 4.35 3.74 1st2A1 LEU 196 HB2 -0.18 -0.11 -0.10 -0.04 1.64 1.21 1st2A1 LEU 196 HB3 -0.18 0.25 0.06 -0.04 1.64 1.73 1st2A1 LEU 196 HG -0.06 -0.02 -0.51 -0.04 1.64 1.01 1st2A1 LEU 196 HD13 -0.08 -0.01 -0.16 -0.04 0.93 0.63 1st2A1 LEU 196 HD23 -0.15 0.02 -0.35 -0.04 0.89 0.38 1st2A1 ASP 197 H -0.03 0.34 0.33 -0.55 8.40 8.49 1st2A1 ASP 197 HA -0.01 0.20 1.05 -0.75 4.63 5.12 1st2A1 ASP 197 HB2 0.00 0.01 0.21 -0.04 2.71 2.88 1st2A1 ASP 197 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 1st2A1 VAL 198 H -0.00 0.42 0.37 -0.55 8.24 8.48 1st2A1 VAL 198 HA 0.03 0.20 0.78 -0.75 4.13 4.39 1st2A1 VAL 198 HB 0.03 0.08 0.18 -0.04 2.12 2.36 1st2A1 VAL 198 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.76 1st2A1 VAL 198 HG23 0.02 -0.03 -0.13 -0.04 0.95 0.77 1st2A1 MET 199 H 0.03 0.68 0.32 -0.55 8.47 8.96 1st2A1 MET 199 HA -0.01 0.11 0.92 -0.75 4.52 4.80 1st2A1 MET 199 HB2 0.05 -0.03 -0.30 -0.04 2.15 1.83 1st2A1 MET 199 HB3 -0.00 -0.09 -0.19 -0.04 2.03 1.71 1st2A1 MET 199 HG2 0.06 0.19 -0.32 -0.04 2.63 2.51 1st2A1 MET 199 HG3 0.08 -0.04 -0.21 -0.04 2.56 2.36 1st2A1 MET 199 HE3 -0.33 0.03 -0.19 -0.04 2.10 1.57 1st2A1 ALA 200 H -0.01 0.61 0.40 -0.55 8.40 8.85 1st2A1 ALA 200 HA -0.06 0.11 0.58 -0.75 4.34 4.22 1st2A1 ALA 200 HB3 -0.01 0.03 -0.01 -0.04 1.41 1.37 1st2A1 PRO 201 HA -0.06 0.18 0.54 -0.51 4.44 4.59 1st2A1 PRO 201 HB2 -0.35 -0.02 0.11 -0.04 2.28 1.98 1st2A1 PRO 201 HB3 -0.09 -0.01 0.12 -0.04 2.02 2.01 1st2A1 PRO 201 HG2 -0.47 0.10 0.20 -0.04 2.03 1.82 1st2A1 PRO 201 HG3 -0.20 0.07 0.11 -0.04 2.03 1.97 1st2A1 PRO 201 HD2 -0.74 0.12 0.23 -0.04 3.68 3.25 1st2A1 PRO 201 HD3 -0.21 0.19 0.21 -0.04 3.65 3.80 1st2A1 GLY 202 H 0.05 0.41 0.32 -0.55 8.43 8.67 1st2A1 GLY 202 HA2 0.16 0.30 0.72 -0.51 4.01 4.68 1st2A1 GLY 202 HA3 0.17 -0.02 0.34 -0.51 4.01 3.99 1st2A1 VAL 203 H 0.12 0.21 0.14 -0.55 8.24 8.15 1st2A1 VAL 203 HA 0.19 0.07 0.89 -0.75 4.13 4.53 1st2A1 VAL 203 HB 0.10 -0.05 0.15 -0.04 2.12 2.27 1st2A1 VAL 203 HG13 0.11 0.01 -0.06 -0.04 0.97 0.99 1st2A1 VAL 203 HG23 0.16 -0.00 -0.24 -0.04 0.95 0.82 1st2A1 SER 204 H 0.12 0.10 -0.08 -0.55 8.46 8.06 1st2A1 SER 204 HA 0.10 0.01 0.12 -0.75 4.49 3.97 1st2A1 SER 204 HB2 0.09 0.04 0.02 -0.04 3.95 4.05 1st2A1 SER 204 HB3 0.08 0.01 0.09 -0.04 3.93 4.07 1st2A1 ILE 205 H 0.16 0.68 -0.04 -0.55 8.25 8.50 1st2A1 ILE 205 HA 0.17 0.03 0.62 -0.75 4.18 4.25 1st2A1 ILE 205 HB 0.31 0.02 0.03 -0.04 1.89 2.21 1st2A1 ILE 205 HG12 0.18 -0.16 -0.48 -0.04 1.49 0.99 1st2A1 ILE 205 HG13 0.25 0.17 -0.23 -0.04 1.21 1.36 1st2A1 ILE 205 HG23 0.21 0.02 -0.18 -0.04 0.93 0.93 1st2A1 ILE 205 HD13 0.21 -0.02 -0.19 -0.04 0.88 0.84 1st2A1 GLN 206 H 0.11 0.12 0.19 -0.55 8.47 8.35 1st2A1 GLN 206 HA 0.11 0.13 0.43 -0.75 4.36 4.28 1st2A1 GLN 206 HB2 0.04 -0.05 0.13 -0.04 2.15 2.23 1st2A1 GLN 206 HB3 0.03 0.05 -0.13 -0.04 2.02 1.93 1st2A1 GLN 206 HG2 0.08 0.04 -0.03 -0.04 2.40 2.45 1st2A1 GLN 206 HG3 0.05 0.01 0.00 -0.04 2.39 2.40 1st2A1 GLN 206 HE21 0.04 -0.01 -0.08 -0.04 6.97 6.88 1st2A1 GLN 206 HE22 0.05 0.02 -0.06 -0.04 7.69 7.65 1st2A1 SER 207 H -0.00 0.87 0.38 -0.55 8.46 9.16 1st2A1 SER 207 HA -0.13 0.14 0.68 -0.75 4.49 4.43 1st2A1 SER 207 HB2 -0.53 -0.01 -0.49 -0.04 3.95 2.88 1st2A1 SER 207 HB3 -1.72 -0.00 -0.08 -0.04 3.93 2.09 1st2A1 THR 208 H -0.19 0.13 0.13 -0.55 8.28 7.80 1st2A1 THR 208 HA -0.25 0.18 0.60 -0.75 4.39 4.16 1st2A1 THR 208 HB -0.74 -0.00 -0.05 -0.04 4.32 3.49 1st2A1 THR 208 HG23 -0.30 0.02 -0.01 -0.04 1.22 0.88 1st2A1 LEU 209 H -0.14 0.76 0.15 -0.55 8.37 8.60 1st2A1 LEU 209 HA 0.03 0.09 0.63 -0.75 4.35 4.34 1st2A1 LEU 209 HB2 -0.04 -0.09 -0.38 -0.04 1.64 1.08 1st2A1 LEU 209 HB3 -0.00 0.07 -0.06 -0.04 1.64 1.60 1st2A1 LEU 209 HG 0.02 0.05 -0.45 -0.04 1.64 1.23 1st2A1 LEU 209 HD13 -0.10 0.00 -0.27 -0.04 0.93 0.52 1st2A1 LEU 209 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.76 1st2A1 PRO 210 HA 0.05 -0.05 0.50 -0.51 4.44 4.44 1st2A1 PRO 210 HB2 0.02 0.10 -0.01 -0.04 2.28 2.35 1st2A1 PRO 210 HB3 0.03 -0.01 0.11 -0.04 2.02 2.11 1st2A1 PRO 210 HG2 0.05 0.06 0.06 -0.04 2.03 2.16 1st2A1 PRO 210 HG3 0.05 -0.09 0.09 -0.04 2.03 2.04 1st2A1 PRO 210 HD2 0.05 0.18 0.15 -0.04 3.68 4.02 1st2A1 PRO 210 HD3 0.06 0.16 0.21 -0.04 3.65 4.05 1st2A1 GLY 211 H -0.02 0.05 0.16 -0.55 8.43 8.07 1st2A1 GLY 211 HA2 -0.06 0.02 0.28 -0.51 4.01 3.75 1st2A1 GLY 211 HA3 -0.04 0.18 0.58 -0.51 4.01 4.22 1st2A1 ASN 212 H -0.27 -0.00 0.03 -0.55 8.53 7.75 1st2A1 ASN 212 HA -1.07 -0.03 0.34 -0.75 4.76 3.25 1st2A1 ASN 212 HB2 -0.24 -0.02 -0.05 -0.04 2.88 2.53 1st2A1 ASN 212 HB3 -0.17 0.13 0.20 -0.04 2.79 2.91 1st2A1 ASN 212 HD21 -0.06 -0.01 0.04 -0.04 7.03 6.96 1st2A1 ASN 212 HD22 -0.10 0.00 0.05 -0.04 7.74 7.66 1st2A1 LYS 213 H -0.20 0.26 -0.26 -0.55 8.42 7.67 1st2A1 LYS 213 HA -0.11 0.16 0.70 -0.75 4.32 4.32 1st2A1 LYS 213 HB2 -0.06 -0.03 -0.23 -0.04 1.87 1.51 1st2A1 LYS 213 HB3 -0.03 -0.02 0.03 -0.04 1.79 1.72 1st2A1 LYS 213 HG2 -0.08 0.16 -0.51 -0.04 1.46 0.99 1st2A1 LYS 213 HG3 -0.03 -0.02 -0.10 -0.04 1.46 1.27 1st2A1 LYS 213 HD2 -0.00 -0.05 0.00 -0.04 1.69 1.59 1st2A1 LYS 213 HD3 -0.03 0.12 -0.11 -0.04 1.68 1.62 1st2A1 LYS 213 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.91 1st2A1 LYS 213 HE3 -0.02 0.05 -0.02 -0.04 2.99 2.95 1st2A1 TYR 214 H 0.05 0.31 0.19 -0.55 8.29 8.29 1st2A1 TYR 214 HA 0.01 0.21 0.80 -0.75 4.56 4.82 1st2A1 TYR 214 HB2 0.01 -0.01 -0.02 -0.04 3.06 3.00 1st2A1 TYR 214 HB3 -0.00 0.02 -0.08 -0.04 2.98 2.88 1st2A1 TYR 214 HD2 -0.00 0.00 -0.20 -0.04 7.15 6.90 1st2A1 TYR 214 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 1st2A1 GLY 215 H 0.09 0.75 0.32 -0.55 8.43 9.04 1st2A1 GLY 215 HA2 0.02 0.07 0.54 -0.51 4.01 4.13 1st2A1 GLY 215 HA3 -0.07 0.05 0.26 -0.51 4.01 3.74 1st2A1 ALA 216 H -0.04 0.17 0.15 -0.55 8.40 8.13 1st2A1 ALA 216 HA 0.15 0.64 0.77 -0.75 4.34 5.15 1st2A1 ALA 216 HB3 0.06 -0.04 -0.16 -0.04 1.41 1.23 1st2A1 TYR 217 H 0.12 0.64 0.29 -0.55 8.29 8.78 1st2A1 TYR 217 HA -0.09 0.16 0.86 -0.75 4.56 4.74 1st2A1 TYR 217 HB2 -0.55 0.03 -0.06 -0.04 3.06 2.43 1st2A1 TYR 217 HB3 -0.21 0.05 -0.04 -0.04 2.98 2.73 1st2A1 TYR 217 HD2 -0.59 0.01 -0.03 -0.04 7.15 6.50 1st2A1 TYR 217 HE2 -0.09 -0.01 -0.10 -0.04 6.85 6.61 1st2A1 ASN 218 H 0.02 0.24 0.22 -0.55 8.53 8.46 1st2A1 ASN 218 HA 0.11 0.16 0.90 -0.75 4.76 5.18 1st2A1 ASN 218 HB2 -0.15 0.00 0.02 -0.04 2.88 2.72 1st2A1 ASN 218 HB3 0.13 0.09 0.12 -0.04 2.79 3.09 1st2A1 ASN 218 HD21 0.08 0.04 -0.00 -0.04 7.03 7.10 1st2A1 ASN 218 HD22 0.03 0.05 0.02 -0.04 7.74 7.80 1st2A1 GLY 219 H 0.16 0.79 0.37 -0.55 8.43 9.21 1st2A1 GLY 219 HA2 -0.66 -0.01 0.34 -0.51 4.01 3.17 1st2A1 GLY 219 HA3 -0.22 0.14 0.76 -0.51 4.01 4.18 1st2A1 THR 220 H 0.09 0.13 0.07 -0.55 8.28 8.03 1st2A1 THR 220 HA 0.14 0.25 0.60 -0.75 4.39 4.63 1st2A1 THR 220 HB 0.07 0.14 0.29 -0.04 4.32 4.78 1st2A1 THR 220 HG23 0.19 0.01 0.13 -0.04 1.22 1.51 1st2A1 SER 221 H 0.05 -0.00 -0.41 -0.55 8.46 7.55 1st2A1 SER 221 HA 0.09 0.06 0.28 -0.75 4.49 4.17 1st2A1 SER 221 HB2 0.08 0.01 -0.02 -0.04 3.95 3.98 1st2A1 SER 221 HB3 0.09 0.07 0.07 -0.04 3.93 4.11 1st2A1 ALA 223 HA 0.24 0.22 0.24 -0.75 4.34 4.29 1st2A1 ALA 223 HB3 0.09 -0.01 -0.10 -0.04 1.41 1.35 1st2A1 SER 224 H 0.10 0.54 -0.29 -0.55 8.46 8.27 1st2A1 SER 224 HA 0.08 -0.02 0.28 -0.75 4.49 4.08 1st2A1 SER 224 HB2 0.07 -0.01 -0.02 -0.04 3.95 3.95 1st2A1 SER 224 HB3 0.08 0.10 0.02 -0.04 3.93 4.09 1st2A1 PRO 225 HA 0.03 -0.00 0.36 -0.51 4.44 4.32 1st2A1 PRO 225 HB2 -0.10 -0.04 -0.09 -0.04 2.28 2.01 1st2A1 PRO 225 HB3 -0.01 0.07 0.08 -0.04 2.02 2.12 1st2A1 PRO 225 HG2 0.02 -0.01 0.01 -0.04 2.03 2.01 1st2A1 PRO 225 HG3 0.02 -0.01 0.10 -0.04 2.03 2.11 1st2A1 PRO 225 HD2 0.10 0.12 0.07 -0.04 3.68 3.93 1st2A1 PRO 225 HD3 0.06 0.07 0.11 -0.04 3.65 3.86 1st2A1 HIS 226 H 0.13 0.42 -0.39 -0.55 8.41 8.02 1st2A1 HIS 226 HA 0.02 0.01 0.41 -0.75 4.63 4.32 1st2A1 HIS 226 HB2 0.03 0.45 0.19 -0.04 3.26 3.89 1st2A1 HIS 226 HB3 0.02 -0.04 0.04 -0.04 3.20 3.17 1st2A1 HIS 226 HD2 -0.00 0.03 -0.13 -0.04 6.97 6.82 1st2A1 HIS 226 HE1 0.06 -0.08 -0.07 -0.04 7.75 7.63 1st2A1 VAL 227 H 0.12 0.46 -0.20 -0.55 8.24 8.08 1st2A1 VAL 227 HA 0.07 0.04 0.38 -0.75 4.13 3.86 1st2A1 VAL 227 HB 0.07 0.12 0.09 -0.04 2.12 2.36 1st2A1 VAL 227 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.84 1st2A1 VAL 227 HG23 0.07 0.01 -0.12 -0.04 0.95 0.87 1st2A1 ALA 228 H 0.06 0.48 0.01 -0.55 8.40 8.40 1st2A1 ALA 228 HA 0.05 0.07 0.31 -0.75 4.34 4.01 1st2A1 ALA 228 HB3 0.05 0.00 -0.07 -0.04 1.41 1.35 1st2A1 GLY 229 H 0.03 0.72 -0.36 -0.55 8.43 8.28 1st2A1 GLY 229 HA2 0.04 0.04 0.33 -0.51 4.01 3.91 1st2A1 GLY 229 HA3 0.03 0.05 0.28 -0.51 4.01 3.86 1st2A1 ALA 230 H 0.06 0.48 -0.21 -0.55 8.40 8.19 1st2A1 ALA 230 HA 0.04 -0.02 0.42 -0.75 4.34 4.03 1st2A1 ALA 230 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 1st2A1 ALA 231 H 0.05 0.71 -0.15 -0.55 8.40 8.46 1st2A1 ALA 231 HA 0.06 -0.02 0.30 -0.75 4.34 3.92 1st2A1 ALA 231 HB3 0.06 0.04 0.04 -0.04 1.41 1.51 1st2A1 ALA 232 H 0.04 0.37 -0.46 -0.55 8.40 7.80 1st2A1 ALA 232 HA 0.03 0.03 0.29 -0.75 4.34 3.94 1st2A1 ALA 232 HB3 0.04 0.03 0.01 -0.04 1.41 1.45 1st2A1 LEU 233 H 0.04 0.55 -0.12 -0.55 8.37 8.29 1st2A1 LEU 233 HA 0.04 -0.14 0.39 -0.75 4.35 3.89 1st2A1 LEU 233 HB2 0.03 0.11 0.11 -0.04 1.64 1.84 1st2A1 LEU 233 HB3 0.04 -0.04 -0.07 -0.04 1.64 1.54 1st2A1 LEU 233 HG 0.08 0.07 -0.15 -0.04 1.64 1.60 1st2A1 LEU 233 HD13 0.05 0.02 -0.04 -0.04 0.93 0.92 1st2A1 LEU 233 HD23 0.18 -0.04 -0.12 -0.04 0.89 0.88 1st2A1 ILE 234 H -0.01 0.51 -0.24 -0.55 8.25 7.96 1st2A1 ILE 234 HA -0.16 0.04 0.33 -0.75 4.18 3.63 1st2A1 ILE 234 HB 0.00 0.07 0.04 -0.04 1.89 1.96 1st2A1 ILE 234 HG12 0.01 0.01 -0.25 -0.04 1.49 1.22 1st2A1 ILE 234 HG13 -0.00 -0.01 -0.04 -0.04 1.21 1.12 1st2A1 ILE 234 HG23 -0.20 0.01 -0.13 -0.04 0.93 0.58 1st2A1 ILE 234 HD13 0.09 -0.03 -0.19 -0.04 0.88 0.71 1st2A1 LEU 235 H -0.03 0.60 -0.14 -0.55 8.37 8.25 1st2A1 LEU 235 HA -0.10 0.15 0.26 -0.75 4.35 3.91 1st2A1 LEU 235 HB2 0.00 0.05 0.06 -0.04 1.64 1.71 1st2A1 LEU 235 HB3 -0.00 -0.01 0.03 -0.04 1.64 1.62 1st2A1 LEU 235 HG 0.04 -0.00 0.01 -0.04 1.64 1.65 1st2A1 LEU 235 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 1st2A1 LEU 235 HD23 0.07 0.01 -0.00 -0.04 0.89 0.93 1st2A1 SER 236 H -0.05 0.36 -0.52 -0.55 8.46 7.70 1st2A1 SER 236 HA -0.01 0.12 0.23 -0.75 4.49 4.07 1st2A1 SER 236 HB2 0.15 -0.08 0.06 -0.04 3.95 4.04 1st2A1 SER 236 HB3 0.05 -0.07 -0.01 -0.04 3.93 3.85 1st2A1 LYS 237 H -0.33 0.41 -0.31 -0.55 8.42 7.64 1st2A1 LYS 237 HA -0.78 0.06 0.77 -0.75 4.32 3.62 1st2A1 LYS 237 HB2 -0.97 -0.06 0.05 -0.04 1.87 0.85 1st2A1 LYS 237 HB3 -0.85 0.15 0.11 -0.04 1.79 1.16 1st2A1 LYS 237 HG2 -1.25 -0.04 -0.05 -0.04 1.46 0.08 1st2A1 LYS 237 HG3 -1.38 -0.06 0.08 -0.04 1.46 0.06 1st2A1 LYS 237 HD2 -0.68 -0.06 -0.05 -0.04 1.69 0.85 1st2A1 LYS 237 HD3 -0.39 0.17 -0.09 -0.04 1.68 1.33 1st2A1 LYS 237 HE2 -0.27 -0.10 -0.00 -0.04 2.99 2.58 1st2A1 LYS 237 HE3 -0.27 -0.05 -0.01 -0.04 2.99 2.62 1st2A1 HIS 238 H -0.47 0.52 -0.17 -0.55 8.41 7.75 1st2A1 HIS 238 HA -0.35 0.08 0.83 -0.75 4.63 4.43 1st2A1 HIS 238 HB2 -1.39 0.07 0.11 -0.04 3.26 2.02 1st2A1 HIS 238 HB3 -1.76 -0.18 0.10 -0.04 3.20 1.31 1st2A1 HIS 238 HD2 -1.09 0.01 0.05 -0.04 6.97 5.90 1st2A1 HIS 238 HE1 -0.10 -0.11 0.01 -0.04 7.75 7.51 1st2A1 PRO 239 HA -0.02 0.21 0.54 -0.51 4.44 4.66 1st2A1 PRO 239 HB2 0.01 -0.04 0.01 -0.04 2.28 2.21 1st2A1 PRO 239 HB3 -0.02 0.12 0.10 -0.04 2.02 2.18 1st2A1 PRO 239 HG2 0.00 -0.12 0.07 -0.04 2.03 1.94 1st2A1 PRO 239 HG3 -0.01 0.02 0.04 -0.04 2.03 2.03 1st2A1 PRO 239 HD2 -0.11 0.10 0.04 -0.04 3.68 3.67 1st2A1 PRO 239 HD3 -0.12 0.28 -0.28 -0.04 3.65 3.49 1st2A1 ASN 240 H 0.06 0.05 -0.23 -0.55 8.53 7.86 1st2A1 ASN 240 HA 0.10 0.15 0.53 -0.75 4.76 4.78 1st2A1 ASN 240 HB2 0.14 -0.01 0.06 -0.04 2.88 3.02 1st2A1 ASN 240 HB3 0.13 -0.05 0.09 -0.04 2.79 2.91 1st2A1 ASN 240 HD21 0.04 -0.01 -0.01 -0.04 7.03 7.01 1st2A1 ASN 240 HD22 0.06 0.00 0.02 -0.04 7.74 7.77 1st2A1 TRP 241 H 0.26 0.44 -0.33 -0.55 7.97 7.79 1st2A1 TRP 241 HA 0.00 -0.08 0.39 -0.75 4.62 4.17 1st2A1 TRP 241 HB2 0.04 0.19 -0.03 -0.04 3.23 3.38 1st2A1 TRP 241 HB3 -0.00 -0.09 -0.05 -0.04 3.23 3.04 1st2A1 TRP 241 HD1 -0.00 -0.09 -0.17 -0.04 7.22 6.92 1st2A1 TRP 241 HE1 -0.25 -0.04 -0.03 -0.04 10.20 9.84 1st2A1 TRP 241 HE3 -0.02 -0.06 -0.28 -0.04 7.59 7.19 1st2A1 TRP 241 HZ2 -0.60 -0.06 -0.05 -0.04 7.44 6.68 1st2A1 TRP 241 HZ3 -0.04 0.09 -0.06 -0.04 7.13 7.07 1st2A1 TRP 241 HH2 -0.18 0.07 -0.11 -0.04 7.19 6.93 1st2A1 THR 242 H 0.10 -0.07 0.24 -0.55 8.28 8.00 1st2A1 THR 242 HA 0.08 0.28 0.51 -0.75 4.39 4.50 1st2A1 THR 242 HB 0.02 0.03 0.17 -0.04 4.32 4.50 1st2A1 THR 242 HG23 0.03 0.05 0.08 -0.04 1.22 1.33 1st2A1 ASN 243 H 0.05 0.29 0.16 -0.55 8.53 8.48 1st2A1 ASN 243 HA 0.08 0.16 0.36 -0.75 4.76 4.60 1st2A1 ASN 243 HB2 0.04 -0.03 -0.20 -0.04 2.88 2.65 1st2A1 ASN 243 HB3 0.04 0.18 -0.25 -0.04 2.79 2.72 1st2A1 ASN 243 HD21 0.01 0.33 0.06 -0.04 7.03 7.39 1st2A1 ASN 243 HD22 0.02 0.10 -0.12 -0.04 7.74 7.70 1st2A1 THR 244 H 0.02 0.08 -0.19 -0.55 8.28 7.64 1st2A1 THR 244 HA -0.00 0.13 0.50 -0.75 4.39 4.26 1st2A1 THR 244 HB -0.04 -0.05 0.04 -0.04 4.32 4.23 1st2A1 THR 244 HG23 -0.05 0.01 -0.11 -0.04 1.22 1.04 1st2A1 GLN 245 H -0.04 0.09 -0.22 -0.55 8.47 7.75 1st2A1 GLN 245 HA -0.23 0.04 0.43 -0.75 4.36 3.85 1st2A1 GLN 245 HB2 -0.08 0.04 0.17 -0.04 2.15 2.24 1st2A1 GLN 245 HB3 -0.70 0.11 -0.03 -0.04 2.02 1.36 1st2A1 GLN 245 HG2 -0.50 0.03 0.03 -0.04 2.40 1.91 1st2A1 GLN 245 HG3 -0.24 -0.08 0.03 -0.04 2.39 2.07 1st2A1 GLN 245 HE21 -0.71 0.03 -0.02 -0.04 6.97 6.24 1st2A1 GLN 245 HE22 -1.09 0.01 -0.00 -0.04 7.69 6.57 1st2A1 VAL 246 H 0.14 0.40 -0.16 -0.55 8.24 8.08 1st2A1 VAL 246 HA 0.37 0.11 0.42 -0.75 4.13 4.27 1st2A1 VAL 246 HB 0.13 0.00 0.07 -0.04 2.12 2.28 1st2A1 VAL 246 HG13 0.12 -0.00 -0.16 -0.04 0.97 0.89 1st2A1 VAL 246 HG23 0.28 0.06 -0.09 -0.04 0.95 1.16 1st2A1 ARG 247 H 0.06 0.57 -0.18 -0.55 8.46 8.35 1st2A1 ARG 247 HA 0.05 0.02 0.39 -0.75 4.34 4.05 1st2A1 ARG 247 HB2 0.04 0.02 0.12 -0.04 1.90 2.04 1st2A1 ARG 247 HB3 0.02 0.08 0.20 -0.04 1.80 2.06 1st2A1 ARG 247 HG2 0.01 -0.02 -0.18 -0.04 1.67 1.45 1st2A1 ARG 247 HG3 0.03 -0.06 0.02 -0.04 1.67 1.61 1st2A1 ARG 247 HD2 0.03 0.03 0.01 -0.04 3.22 3.24 1st2A1 ARG 247 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.15 1st2A1 SER 248 H -0.00 0.42 -0.20 -0.55 8.46 8.14 1st2A1 SER 248 HA -0.01 -0.00 0.28 -0.75 4.49 4.00 1st2A1 SER 248 HB2 -0.09 0.08 0.17 -0.04 3.95 4.07 1st2A1 SER 248 HB3 -0.07 -0.04 -0.04 -0.04 3.93 3.74 1st2A1 SER 249 H -0.00 0.67 -0.08 -0.55 8.46 8.51 1st2A1 SER 249 HA 0.02 -0.03 0.43 -0.75 4.49 4.16 1st2A1 SER 249 HB2 0.04 -0.05 0.12 -0.04 3.95 4.02 1st2A1 SER 249 HB3 0.30 0.08 0.09 -0.04 3.93 4.37 1st2A1 LEU 250 H 0.07 0.38 -0.39 -0.55 8.37 7.89 1st2A1 LEU 250 HA 0.06 -0.02 0.39 -0.75 4.35 4.03 1st2A1 LEU 250 HB2 0.06 0.14 0.10 -0.04 1.64 1.90 1st2A1 LEU 250 HB3 0.05 -0.11 -0.10 -0.04 1.64 1.44 1st2A1 LEU 250 HG 0.09 0.17 -0.05 -0.04 1.64 1.81 1st2A1 LEU 250 HD13 0.06 -0.03 -0.10 -0.04 0.93 0.82 1st2A1 LEU 250 HD23 0.06 -0.04 -0.11 -0.04 0.89 0.76 1st2A1 GLU 251 H 0.03 0.62 -0.02 -0.55 8.60 8.69 1st2A1 GLU 251 HA 0.03 0.10 0.73 -0.75 4.29 4.39 1st2A1 GLU 251 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 1st2A1 GLU 251 HB3 0.02 -0.06 0.11 -0.04 1.99 2.01 1st2A1 GLU 251 HG2 0.02 -0.05 -0.05 -0.04 2.34 2.23 1st2A1 GLU 251 HG3 0.02 0.22 0.05 -0.04 2.34 2.60 1st2A1 ASN 252 H 0.02 0.47 -0.23 -0.55 8.53 8.25 1st2A1 ASN 252 HA 0.01 0.10 0.64 -0.75 4.76 4.76 1st2A1 ASN 252 HB2 -0.00 0.09 -0.01 -0.04 2.88 2.92 1st2A1 ASN 252 HB3 -0.00 -0.06 0.12 -0.04 2.79 2.81 1st2A1 ASN 252 HD21 -0.03 -0.08 -0.05 -0.04 7.03 6.83 1st2A1 ASN 252 HD22 -0.03 -0.00 -0.09 -0.04 7.74 7.57 1st2A1 THR 253 H 0.03 0.23 -0.49 -0.55 8.28 7.50 1st2A1 THR 253 HA 0.02 0.19 0.89 -0.75 4.39 4.73 1st2A1 THR 253 HB 0.03 -0.16 0.13 -0.04 4.32 4.28 1st2A1 THR 253 HG23 0.04 0.00 -0.22 -0.04 1.22 1.01 1st2A1 THR 254 H 0.02 0.14 -0.26 -0.55 8.28 7.63 1st2A1 THR 254 HA 0.02 0.07 0.27 -0.75 4.39 4.00 1st2A1 THR 254 HB 0.03 -0.12 -0.39 -0.04 4.32 3.80 1st2A1 THR 254 HG23 0.03 -0.00 -0.27 -0.04 1.22 0.94 1st2A1 THR 255 H 0.02 0.63 0.23 -0.55 8.28 8.61 1st2A1 THR 255 HA 0.01 0.05 0.69 -0.75 4.39 4.39 1st2A1 THR 255 HB 0.02 -0.01 0.18 -0.04 4.32 4.46 1st2A1 THR 255 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 1st2A1 LYS 256 H 0.00 0.08 0.13 -0.55 8.42 8.08 1st2A1 LYS 256 HA 0.01 0.19 0.49 -0.75 4.32 4.26 1st2A1 LYS 256 HB2 -0.01 -0.08 0.04 -0.04 1.87 1.78 1st2A1 LYS 256 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.79 1st2A1 LYS 256 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1st2A1 LYS 256 HG3 0.00 -0.06 0.02 -0.04 1.46 1.38 1st2A1 LYS 256 HD2 0.01 -0.13 0.01 -0.04 1.69 1.55 1st2A1 LYS 256 HD3 0.02 0.56 -0.01 -0.04 1.68 2.21 1st2A1 LYS 256 HE2 0.01 0.21 -0.21 -0.04 2.99 2.97 1st2A1 LYS 256 HE3 0.01 -0.10 -0.05 -0.04 2.99 2.81 1st2A1 LEU 257 H -0.05 0.16 0.09 -0.55 8.37 8.02 1st2A1 LEU 257 HA -0.15 0.21 0.86 -0.75 4.35 4.52 1st2A1 LEU 257 HB2 -0.21 -0.02 -0.10 -0.04 1.64 1.27 1st2A1 LEU 257 HB3 -0.35 0.01 0.13 -0.04 1.64 1.39 1st2A1 LEU 257 HG 0.04 0.10 -0.27 -0.04 1.64 1.47 1st2A1 LEU 257 HD13 0.28 0.03 -0.08 -0.04 0.93 1.12 1st2A1 LEU 257 HD23 0.01 0.04 -0.04 -0.04 0.89 0.86 1st2A1 GLY 258 H -0.13 0.24 0.10 -0.55 8.43 8.09 1st2A1 GLY 258 HA2 -0.18 -0.01 0.26 -0.51 4.01 3.58 1st2A1 GLY 258 HA3 -0.59 0.21 0.72 -0.51 4.01 3.84 1st2A1 ASP 259 H 0.08 0.13 0.11 -0.55 8.40 8.17 1st2A1 ASP 259 HA 0.12 0.06 0.46 -0.75 4.63 4.52 1st2A1 ASP 259 HB2 0.13 0.08 0.14 -0.04 2.71 3.02 1st2A1 ASP 259 HB3 0.37 0.02 0.16 -0.04 2.70 3.21 1st2A1 SER 260 H 0.13 0.19 0.21 -0.55 8.46 8.44 1st2A1 SER 260 HA 0.15 0.36 0.37 -0.75 4.49 4.61 1st2A1 SER 260 HB2 0.06 0.09 -0.01 -0.04 3.95 4.06 1st2A1 SER 260 HB3 0.07 0.03 0.11 -0.04 3.93 4.10 1st2A1 PHE 261 H 0.24 -0.02 -0.45 -0.55 8.34 7.56 1st2A1 PHE 261 HA -0.12 0.19 0.31 -0.75 4.62 4.24 1st2A1 PHE 261 HB2 -0.10 -0.00 0.01 -0.04 3.15 3.02 1st2A1 PHE 261 HB3 -0.22 -0.04 -0.04 -0.04 3.06 2.72 1st2A1 PHE 261 HD2 -0.91 0.01 -0.18 -0.04 7.28 6.15 1st2A1 PHE 261 HE2 -0.18 0.05 -0.09 -0.04 7.38 7.12 1st2A1 PHE 261 HZ -0.09 0.18 -0.44 -0.04 7.32 6.93 1st2A1 TYR 262 H 0.33 0.38 -0.31 -0.55 8.29 8.14 1st2A1 TYR 262 HA -0.04 0.19 0.90 -0.75 4.56 4.86 1st2A1 TYR 262 HB2 0.38 0.05 -0.05 -0.04 3.06 3.40 1st2A1 TYR 262 HB3 -0.11 -0.01 -0.10 -0.04 2.98 2.71 1st2A1 TYR 262 HD2 0.13 0.02 -0.06 -0.04 7.15 7.20 1st2A1 TYR 262 HE2 0.11 -0.02 -0.07 -0.04 6.85 6.83 1st2A1 TYR 263 H 0.33 0.29 -0.06 -0.55 8.29 8.30 1st2A1 TYR 263 HA 0.03 0.09 0.47 -0.75 4.56 4.40 1st2A1 TYR 263 HB2 0.07 0.15 -0.45 -0.04 3.06 2.80 1st2A1 TYR 263 HB3 0.04 -0.08 -0.18 -0.04 2.98 2.72 1st2A1 TYR 263 HD2 0.10 0.01 -0.24 -0.04 7.15 6.98 1st2A1 TYR 263 HE2 0.01 0.09 -0.05 -0.04 6.85 6.86 1st2A1 GLY 264 H 0.05 0.29 -0.18 -0.55 8.43 8.05 1st2A1 GLY 264 HA2 0.02 0.23 0.30 -0.51 4.01 4.05 1st2A1 GLY 264 HA3 0.02 0.02 -0.03 -0.51 4.01 3.51 1st2A1 LYS 265 H 0.04 0.71 0.31 -0.55 8.42 8.93 1st2A1 LYS 265 HA 0.05 -0.03 0.63 -0.75 4.32 4.21 1st2A1 LYS 265 HB2 0.03 0.07 0.16 -0.04 1.87 2.09 1st2A1 LYS 265 HB3 0.03 0.03 0.21 -0.04 1.79 2.02 1st2A1 LYS 265 HG2 0.03 -0.15 0.00 -0.04 1.46 1.31 1st2A1 LYS 265 HG3 0.02 0.18 0.23 -0.04 1.46 1.84 1st2A1 LYS 265 HD2 0.02 0.15 0.08 -0.04 1.69 1.89 1st2A1 LYS 265 HD3 0.02 -0.08 0.05 -0.04 1.68 1.62 1st2A1 LYS 265 HE2 0.01 -0.08 0.01 -0.04 2.99 2.90 1st2A1 LYS 265 HE3 0.01 0.06 0.06 -0.04 2.99 3.08 1st2A1 GLY 266 H 0.09 0.56 -0.21 -0.55 8.43 8.33 1st2A1 GLY 266 HA2 0.13 -0.09 0.26 -0.51 4.01 3.80 1st2A1 GLY 266 HA3 0.06 0.35 0.90 -0.51 4.01 4.80 1st2A1 LEU 267 H 0.06 0.53 0.25 -0.55 8.37 8.66 1st2A1 LEU 267 HA 0.03 0.14 0.70 -0.75 4.35 4.47 1st2A1 LEU 267 HB2 0.05 -0.09 0.01 -0.04 1.64 1.56 1st2A1 LEU 267 HB3 0.03 0.02 0.17 -0.04 1.64 1.83 1st2A1 LEU 267 HG 0.00 0.35 -0.24 -0.04 1.64 1.71 1st2A1 LEU 267 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 1st2A1 LEU 267 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 1st2A1 ILE 268 H 0.02 0.28 0.29 -0.55 8.25 8.29 1st2A1 ILE 268 HA 0.03 0.12 0.23 -0.75 4.18 3.81 1st2A1 ILE 268 HB 0.03 -0.02 -0.03 -0.04 1.89 1.83 1st2A1 ILE 268 HG12 0.02 0.11 0.14 -0.04 1.49 1.72 1st2A1 ILE 268 HG13 0.01 -0.04 0.00 -0.04 1.21 1.14 1st2A1 ILE 268 HG23 0.04 0.04 0.02 -0.04 0.93 0.99 1st2A1 ILE 268 HD13 0.05 -0.02 -0.12 -0.04 0.88 0.75 1st2A1 ASN 269 H 0.03 0.28 -0.08 -0.55 8.53 8.21 1st2A1 ASN 269 HA 0.00 0.18 0.82 -0.75 4.76 5.01 1st2A1 ASN 269 HB2 0.01 0.11 -0.06 -0.04 2.88 2.90 1st2A1 ASN 269 HB3 0.02 0.24 0.19 -0.04 2.79 3.20 1st2A1 ASN 269 HD21 0.01 -0.04 0.01 -0.04 7.03 6.97 1st2A1 ASN 269 HD22 0.01 0.07 0.01 -0.04 7.74 7.79 1st2A1 VAL 270 H 0.00 0.60 0.18 -0.55 8.24 8.47 1st2A1 VAL 270 HA 0.03 0.08 0.61 -0.75 4.13 4.09 1st2A1 VAL 270 HB 0.02 -0.03 0.06 -0.04 2.12 2.13 1st2A1 VAL 270 HG13 -0.01 0.11 -0.14 -0.04 0.97 0.89 1st2A1 VAL 270 HG23 0.01 0.02 -0.01 -0.04 0.95 0.93 1st2A1 GLN 271 H -0.00 0.15 -0.15 -0.55 8.47 7.92 1st2A1 GLN 271 HA -0.00 0.11 0.43 -0.75 4.36 4.15 1st2A1 GLN 271 HB2 -0.01 0.11 0.13 -0.04 2.15 2.33 1st2A1 GLN 271 HB3 0.00 -0.08 0.06 -0.04 2.02 1.97 1st2A1 GLN 271 HG2 0.01 0.04 -0.33 -0.04 2.40 2.07 1st2A1 GLN 271 HG3 0.01 0.04 -0.04 -0.04 2.39 2.36 1st2A1 GLN 271 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1st2A1 GLN 271 HE22 0.01 0.06 -0.05 -0.04 7.69 7.67 1st2A1 ALA 272 H 0.02 0.02 -0.25 -0.55 8.40 7.64 1st2A1 ALA 272 HA 0.03 0.05 0.51 -0.75 4.34 4.18 1st2A1 ALA 272 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 1st2A1 ALA 273 H 0.04 0.58 0.01 -0.55 8.40 8.48 1st2A1 ALA 273 HA 0.10 0.09 0.30 -0.75 4.34 4.07 1st2A1 ALA 273 HB3 0.07 -0.05 -0.02 -0.04 1.41 1.37 1st2A1 ALA 274 H 0.04 0.35 -0.63 -0.55 8.40 7.61 1st2A1 ALA 274 HA -0.02 0.01 0.40 -0.75 4.34 3.98 1st2A1 ALA 274 HB3 -0.07 -0.00 0.00 -0.04 1.41 1.30 1st2A1 GLN 275 H 0.09 0.40 -0.31 -0.55 8.47 8.09 1st2A1 GLN 275 HA 0.10 0.02 0.17 -0.75 4.36 3.90 1st2A1 GLN 275 HB2 0.13 0.14 -0.20 -0.04 2.15 2.17 1st2A1 GLN 275 HB3 0.15 -0.09 0.04 -0.04 2.02 2.07 1st2A1 GLN 275 HG2 0.12 -0.03 -0.02 -0.04 2.40 2.43 1st2A1 GLN 275 HG3 0.27 0.17 -0.19 -0.04 2.39 2.60 1st2A1 GLN 275 HE21 -0.10 -0.09 -0.03 -0.04 6.97 6.70 1st2A1 GLN 275 HE22 0.10 0.08 -0.04 -0.04 7.69 7.78