============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 23 1.000 84.508 -9.694 27.752 -99.200 -91.000 PHE 26 1.000 86.613 -9.829 31.517 -99.200 -91.000 TRP 37 1.040 76.154 -3.343 30.811 -99.200 -91.000 TRP6 37 1.020 77.211 -1.729 29.426 -99.200 -91.000 TRP 48 1.040 74.553 -3.768 39.598 -99.200 -91.000 TRP6 48 1.020 72.650 -5.132 39.926 -99.200 -91.000 HIS 51 0.900 77.216 -9.694 37.540 -99.200 -91.000 TYR 53 0.840 75.808 -14.110 38.356 -99.200 -91.000 TRP 54 1.040 80.247 -19.730 34.814 -99.200 -91.000 TRP6 54 1.020 79.742 -19.060 37.017 -99.200 -91.000 TYR 60 0.840 67.653 -8.191 33.769 -99.200 -91.000 PHE 80 1.000 76.625 -7.485 22.586 -99.200 -91.000 TYR 94 0.840 73.613 4.527 30.869 -99.200 -91.000 TYR 95 0.840 81.722 4.884 34.619 -99.200 -91.000 TYR 103 0.840 87.490 -19.766 43.276 -99.200 -91.000 TYR 108 0.840 88.103 -7.994 44.387 -99.200 -91.000 PHE 109 1.000 80.773 -4.283 40.605 -99.200 -91.000 TYR 111 0.840 91.268 -5.315 36.279 -99.200 -91.000 TRP 112 1.040 84.931 -0.093 38.144 -99.200 -91.000 TRP6 112 1.020 82.868 0.885 38.720 -99.200 -91.000 TYR 131 0.840 72.986 37.193 24.224 -99.200 -91.000 TYR 154 0.840 75.307 25.267 24.949 -99.200 -91.000 PHE 155 1.000 70.236 18.514 23.443 -99.200 -91.000 TRP 163 1.040 87.967 34.291 27.630 -99.200 -91.000 TRP6 163 1.020 86.631 36.205 27.285 -99.200 -91.000 HIS 173 0.900 88.199 31.200 37.698 -99.200 -91.000 PHE 175 1.000 82.254 30.486 36.338 -99.200 -91.000 TYR 184 0.840 72.879 20.643 28.470 -99.200 -91.000 TRP 197 1.040 89.126 45.273 27.085 -99.200 -91.000 TRP6 197 1.020 87.496 46.426 28.330 -99.200 -91.000 HIS 208 0.900 76.345 23.713 19.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifpH1 VAL 2 HA -0.04 -0.01 0.37 -0.75 4.13 3.70 3ifpH1 VAL 2 HB -0.93 -0.03 0.06 -0.04 2.12 1.18 3ifpH1 VAL 2 HG13 -0.12 -0.01 -0.23 -0.04 0.97 0.57 3ifpH1 VAL 2 HG23 -0.05 -0.06 -0.02 -0.04 0.95 0.78 3ifpH1 THR 3 H 0.03 0.50 0.27 -0.55 8.28 8.53 3ifpH1 THR 3 HA 0.05 0.20 0.88 -0.75 4.39 4.76 3ifpH1 THR 3 HB 0.05 0.01 0.07 -0.04 4.32 4.40 3ifpH1 THR 3 HG23 0.01 0.02 -0.24 -0.04 1.22 0.97 3ifpH1 LEU 4 H 0.11 0.31 0.18 -0.55 8.37 8.42 3ifpH1 LEU 4 HA 0.11 0.28 0.73 -0.75 4.35 4.71 3ifpH1 LEU 4 HB2 0.10 -0.04 -0.14 -0.04 1.64 1.52 3ifpH1 LEU 4 HB3 0.06 -0.04 -0.07 -0.04 1.64 1.54 3ifpH1 LEU 4 HG 0.28 0.13 -0.26 -0.04 1.64 1.75 3ifpH1 LEU 4 HD13 0.17 -0.02 -0.48 -0.04 0.93 0.56 3ifpH1 LEU 4 HD23 0.03 0.01 -0.30 -0.04 0.89 0.59 3ifpH1 LYS 5 H 0.06 0.61 0.22 -0.55 8.42 8.75 3ifpH1 LYS 5 HA 0.08 -0.01 0.96 -0.75 4.32 4.59 3ifpH1 LYS 5 HB2 0.05 0.02 -0.10 -0.04 1.87 1.79 3ifpH1 LYS 5 HB3 0.04 -0.00 0.16 -0.04 1.79 1.95 3ifpH1 LYS 5 HG2 0.06 0.08 -0.20 -0.04 1.46 1.36 3ifpH1 LYS 5 HG3 0.06 -0.02 0.09 -0.04 1.46 1.56 3ifpH1 LYS 5 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.66 3ifpH1 LYS 5 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 3ifpH1 LYS 5 HE2 0.04 0.03 -0.00 -0.04 2.99 3.01 3ifpH1 LYS 5 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 3ifpH1 GLU 6 H 0.10 0.00 0.19 -0.55 8.60 8.35 3ifpH1 GLU 6 HA 0.18 0.29 1.02 -0.75 4.29 5.03 3ifpH1 GLU 6 HB2 0.17 -0.07 0.09 -0.04 2.09 2.24 3ifpH1 GLU 6 HB3 0.34 0.12 0.07 -0.04 1.99 2.47 3ifpH1 GLU 6 HG2 0.25 0.10 -0.08 -0.04 2.34 2.57 3ifpH1 GLU 6 HG3 -0.04 0.01 -0.02 -0.04 2.34 2.25 3ifpH1 SER 7 H 0.19 0.83 0.52 -0.55 8.46 9.45 3ifpH1 SER 7 HA 0.08 0.16 0.74 -0.75 4.49 4.71 3ifpH1 SER 7 HB2 0.07 -0.02 0.05 -0.04 3.95 4.01 3ifpH1 SER 7 HB3 0.06 0.04 0.10 -0.04 3.93 4.10 3ifpH1 GLY 8 H 0.04 0.25 0.23 -0.55 8.43 8.40 3ifpH1 GLY 8 HA2 0.01 0.09 0.47 -0.51 4.01 4.07 3ifpH1 GLY 8 HA3 -0.01 0.12 0.55 -0.51 4.01 4.16 3ifpH1 PRO 9 HA -0.01 0.07 0.63 -0.51 4.44 4.62 3ifpH1 PRO 9 HB2 -0.02 0.08 -0.04 -0.04 2.28 2.26 3ifpH1 PRO 9 HB3 -0.01 0.04 0.11 -0.04 2.02 2.11 3ifpH1 PRO 9 HG2 -0.05 -0.02 0.15 -0.04 2.03 2.07 3ifpH1 PRO 9 HG3 -0.03 0.02 0.14 -0.04 2.03 2.12 3ifpH1 PRO 9 HD2 -0.08 0.05 0.16 -0.04 3.68 3.77 3ifpH1 PRO 9 HD3 -0.04 0.27 0.35 -0.04 3.65 4.18 3ifpH1 GLY 10 H 0.00 0.11 0.28 -0.55 8.43 8.27 3ifpH1 GLY 10 HA2 0.01 0.18 0.96 -0.51 4.01 4.65 3ifpH1 GLY 10 HA3 0.01 -0.00 0.43 -0.51 4.01 3.93 3ifpH1 ILE 11 H 0.04 -0.29 0.22 -0.55 8.25 7.67 3ifpH1 ILE 11 HA 0.08 0.31 0.63 -0.75 4.18 4.44 3ifpH1 ILE 11 HB 0.04 0.22 0.39 -0.04 1.89 2.50 3ifpH1 ILE 11 HG12 0.07 -0.06 0.07 -0.04 1.49 1.53 3ifpH1 ILE 11 HG13 0.00 -0.03 -0.23 -0.04 1.21 0.90 3ifpH1 ILE 11 HG23 0.14 -0.01 -0.13 -0.04 0.93 0.89 3ifpH1 ILE 11 HD13 0.03 -0.00 -0.01 -0.04 0.88 0.85 3ifpH1 LEU 12 H 0.05 0.36 0.28 -0.55 8.37 8.53 3ifpH1 LEU 12 HA 0.02 0.16 0.58 -0.75 4.35 4.35 3ifpH1 LEU 12 HB2 0.00 -0.07 -0.11 -0.04 1.64 1.42 3ifpH1 LEU 12 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.54 3ifpH1 LEU 12 HG -0.02 0.09 -0.36 -0.04 1.64 1.31 3ifpH1 LEU 12 HD13 -0.06 -0.03 -0.25 -0.04 0.93 0.55 3ifpH1 LEU 12 HD23 -0.02 0.00 -0.00 -0.04 0.89 0.83 3ifpH1 GLN 13 H 0.01 0.14 0.12 -0.55 8.47 8.18 3ifpH1 GLN 13 HA 0.01 0.30 1.02 -0.75 4.36 4.94 3ifpH1 GLN 13 HB2 -0.00 -0.03 -0.04 -0.04 2.15 2.04 3ifpH1 GLN 13 HB3 -0.01 0.06 0.12 -0.04 2.02 2.15 3ifpH1 GLN 13 HG2 0.03 0.09 -0.33 -0.04 2.40 2.15 3ifpH1 GLN 13 HG3 0.01 -0.07 -0.03 -0.04 2.39 2.25 3ifpH1 GLN 13 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 3ifpH1 GLN 13 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.59 3ifpH1 PRO 14 HA -0.00 0.06 0.10 -0.51 4.44 4.08 3ifpH1 PRO 14 HB2 -0.01 0.06 0.09 -0.04 2.28 2.38 3ifpH1 PRO 14 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 3ifpH1 PRO 14 HG2 -0.02 0.04 -0.00 -0.04 2.03 2.00 3ifpH1 PRO 14 HG3 -0.01 -0.04 -0.09 -0.04 2.03 1.84 3ifpH1 PRO 14 HD2 -0.02 0.14 0.03 -0.04 3.68 3.79 3ifpH1 PRO 14 HD3 -0.01 0.25 -0.19 -0.04 3.65 3.66 3ifpH1 SER 15 H -0.01 0.59 0.22 -0.55 8.46 8.72 3ifpH1 SER 15 HA -0.01 -0.05 0.39 -0.75 4.49 4.06 3ifpH1 SER 15 HB2 -0.01 -0.08 0.15 -0.04 3.95 3.97 3ifpH1 SER 15 HB3 -0.01 0.00 -0.24 -0.04 3.93 3.64 3ifpH1 GLN 16 H -0.01 0.64 -0.07 -0.55 8.47 8.48 3ifpH1 GLN 16 HA -0.02 0.07 0.54 -0.75 4.36 4.19 3ifpH1 GLN 16 HB2 -0.01 -0.05 0.08 -0.04 2.15 2.12 3ifpH1 GLN 16 HB3 -0.02 0.00 0.14 -0.04 2.02 2.10 3ifpH1 GLN 16 HG2 -0.01 0.00 0.04 -0.04 2.40 2.39 3ifpH1 GLN 16 HG3 -0.01 0.17 -0.01 -0.04 2.39 2.50 3ifpH1 GLN 16 HE21 0.00 0.04 0.01 -0.04 6.97 6.98 3ifpH1 GLN 16 HE22 -0.00 0.04 -0.01 -0.04 7.69 7.68 3ifpH1 THR 17 H -0.03 0.14 0.18 -0.55 8.28 8.02 3ifpH1 THR 17 HA -0.05 0.27 0.99 -0.75 4.39 4.85 3ifpH1 THR 17 HB -0.04 -0.03 0.12 -0.04 4.32 4.32 3ifpH1 THR 17 HG23 -0.06 -0.00 -0.33 -0.04 1.22 0.79 3ifpH1 LEU 18 H -0.08 0.59 0.25 -0.55 8.37 8.58 3ifpH1 LEU 18 HA -0.10 0.14 0.80 -0.75 4.35 4.44 3ifpH1 LEU 18 HB2 -0.13 0.00 0.01 -0.04 1.64 1.48 3ifpH1 LEU 18 HB3 -0.16 -0.03 0.18 -0.04 1.64 1.59 3ifpH1 LEU 18 HG -0.27 -0.03 -0.41 -0.04 1.64 0.89 3ifpH1 LEU 18 HD13 -0.18 -0.00 -0.07 -0.04 0.93 0.64 3ifpH1 LEU 18 HD23 -0.52 -0.01 -0.13 -0.04 0.89 0.19 3ifpH1 SER 19 H -0.09 0.25 0.15 -0.55 8.46 8.23 3ifpH1 SER 19 HA -0.12 0.22 0.91 -0.75 4.49 4.74 3ifpH1 SER 19 HB2 -0.05 -0.01 0.12 -0.04 3.95 3.97 3ifpH1 SER 19 HB3 -0.06 -0.00 0.02 -0.04 3.93 3.84 3ifpH1 LEU 20 H -0.21 0.72 0.31 -0.55 8.37 8.64 3ifpH1 LEU 20 HA -0.08 0.22 1.03 -0.75 4.35 4.77 3ifpH1 LEU 20 HB2 -0.75 -0.01 0.11 -0.04 1.64 0.95 3ifpH1 LEU 20 HB3 -0.48 0.02 -0.05 -0.04 1.64 1.09 3ifpH1 LEU 20 HG -0.41 -0.06 -0.23 -0.04 1.64 0.90 3ifpH1 LEU 20 HD13 -0.70 -0.01 -0.15 -0.04 0.93 0.03 3ifpH1 LEU 20 HD23 -0.14 0.03 -0.10 -0.04 0.89 0.65 3ifpH1 THR 21 H 0.15 0.77 0.39 -0.55 8.28 9.05 3ifpH1 THR 21 HA 0.35 0.22 1.13 -0.75 4.39 5.33 3ifpH1 THR 21 HB 0.18 -0.04 0.05 -0.04 4.32 4.47 3ifpH1 THR 21 HG23 0.18 -0.01 -0.16 -0.04 1.22 1.19 3ifpH1 CYS 22 H 0.15 0.62 0.31 -0.55 8.50 9.04 3ifpH1 CYS 22 HA 0.11 0.20 0.91 -0.75 4.58 5.05 3ifpH1 CYS 22 HB2 -0.41 -0.01 -0.08 -0.04 2.97 2.43 3ifpH1 CYS 22 HB3 -0.01 0.04 0.21 -0.04 2.97 3.17 3ifpH1 SER 23 H 0.04 0.67 0.26 -0.55 8.46 8.88 3ifpH1 SER 23 HA -0.13 0.25 1.11 -0.75 4.49 4.97 3ifpH1 SER 23 HB2 -0.01 -0.01 0.22 -0.04 3.95 4.11 3ifpH1 SER 23 HB3 -0.09 0.08 0.07 -0.04 3.93 3.96 3ifpH1 PHE 24 H -0.51 0.53 0.30 -0.55 8.34 8.10 3ifpH1 PHE 24 HA -0.08 0.23 1.13 -0.75 4.62 5.15 3ifpH1 PHE 24 HB2 -0.27 0.04 0.13 -0.04 3.15 3.02 3ifpH1 PHE 24 HB3 -0.05 -0.08 -0.11 -0.04 3.06 2.78 3ifpH1 PHE 24 HD2 -0.69 0.02 -0.26 -0.04 7.28 6.31 3ifpH1 PHE 24 HE2 -0.29 0.02 -0.26 -0.04 7.38 6.80 3ifpH1 PHE 24 HZ -0.09 -0.14 -0.04 -0.04 7.32 7.01 3ifpH1 SER 25 H 0.04 0.69 0.42 -0.55 8.46 9.06 3ifpH1 SER 25 HA -0.17 0.09 0.40 -0.75 4.49 4.05 3ifpH1 SER 25 HB2 -0.08 -0.07 0.19 -0.04 3.95 3.94 3ifpH1 SER 25 HB3 -0.13 0.23 0.12 -0.04 3.93 4.11 3ifpH1 GLY 26 H -0.05 0.20 0.18 -0.55 8.43 8.21 3ifpH1 GLY 26 HA2 0.01 0.04 0.40 -0.51 4.01 3.95 3ifpH1 GLY 26 HA3 0.03 0.22 0.84 -0.51 4.01 4.59 3ifpH1 PHE 27 H -0.17 0.12 -0.33 -0.55 8.34 7.41 3ifpH1 PHE 27 HA 0.02 0.17 0.53 -0.75 4.62 4.59 3ifpH1 PHE 27 HB2 -0.03 -0.08 0.10 -0.04 3.15 3.11 3ifpH1 PHE 27 HB3 -0.02 0.14 -0.10 -0.04 3.06 3.03 3ifpH1 PHE 27 HD2 -0.12 0.02 -0.33 -0.04 7.28 6.81 3ifpH1 PHE 27 HE2 -0.50 0.03 -0.20 -0.04 7.38 6.66 3ifpH1 PHE 27 HZ -0.64 0.01 -0.18 -0.04 7.32 6.48 3ifpH1 SER 28 H 0.25 0.25 0.15 -0.55 8.46 8.56 3ifpH1 SER 28 HA 0.20 0.23 0.87 -0.75 4.49 5.04 3ifpH1 SER 28 HB2 0.07 0.14 -0.08 -0.04 3.95 4.05 3ifpH1 SER 28 HB3 0.09 -0.00 0.09 -0.04 3.93 4.07 3ifpH1 LEU 29 H 0.28 0.25 0.10 -0.55 8.37 8.45 3ifpH1 LEU 29 HA 0.17 0.13 0.41 -0.75 4.35 4.31 3ifpH1 LEU 29 HB2 0.28 -0.00 0.08 -0.04 1.64 1.95 3ifpH1 LEU 29 HB3 0.18 0.04 0.05 -0.04 1.64 1.87 3ifpH1 LEU 29 HG -0.09 -0.00 -0.18 -0.04 1.64 1.32 3ifpH1 LEU 29 HD13 0.08 0.01 -0.12 -0.04 0.93 0.86 3ifpH1 LEU 29 HD23 0.07 -0.01 -0.21 -0.04 0.89 0.70 3ifpH1 SER 30 H 0.14 0.02 -0.51 -0.55 8.46 7.56 3ifpH1 SER 30 HA 0.24 0.26 0.88 -0.75 4.49 5.11 3ifpH1 SER 30 HB2 0.12 0.03 0.09 -0.04 3.95 4.15 3ifpH1 SER 30 HB3 0.13 -0.01 -0.00 -0.04 3.93 4.00 3ifpH1 THR 31 H 0.08 0.35 -0.13 -0.55 8.28 8.04 3ifpH1 THR 31 HA -0.04 0.03 0.49 -0.75 4.39 4.12 3ifpH1 THR 31 HB -0.01 0.03 0.19 -0.04 4.32 4.49 3ifpH1 THR 31 HG23 -0.07 0.05 -0.08 -0.04 1.22 1.08 3ifpH1 ASN 32 H -0.20 0.14 0.20 -0.55 8.53 8.13 3ifpH1 ASN 32 HA -1.44 -0.03 0.39 -0.75 4.76 2.92 3ifpH1 ASN 32 HB2 -0.19 0.04 0.18 -0.04 2.88 2.86 3ifpH1 ASN 32 HB3 -0.22 0.00 0.13 -0.04 2.79 2.66 3ifpH1 ASN 32 HD21 -0.16 -0.01 -0.05 -0.04 7.03 6.78 3ifpH1 ASN 32 HD22 -0.09 0.00 -0.04 -0.04 7.74 7.57 3ifpH1 GLY 33 H -3.85 0.07 0.17 -0.55 8.43 4.28 3ifpH1 GLY 33 HA2 -1.03 -0.07 0.32 -0.51 4.01 2.72 3ifpH1 GLY 33 HA3 -0.52 0.18 0.54 -0.51 4.01 3.70 3ifpH1 MET 34 H -0.39 0.64 -0.16 -0.55 8.47 8.02 3ifpH1 MET 34 HA -0.07 0.02 0.24 -0.75 4.52 3.96 3ifpH1 MET 34 HB2 -0.05 0.16 0.12 -0.04 2.15 2.34 3ifpH1 MET 34 HB3 0.11 -0.07 -0.00 -0.04 2.03 2.02 3ifpH1 MET 34 HG2 0.18 0.04 -0.21 -0.04 2.63 2.60 3ifpH1 MET 34 HG3 -0.05 -0.04 -0.06 -0.04 2.56 2.37 3ifpH1 MET 34 HE3 -0.07 -0.00 -0.03 -0.04 2.10 1.95 3ifpH1 GLY 35 H -0.09 0.18 0.16 -0.55 8.43 8.13 3ifpH1 GLY 35 HA2 -0.05 0.05 0.44 -0.51 4.01 3.95 3ifpH1 GLY 35 HA3 -0.04 0.10 0.53 -0.51 4.01 4.09 3ifpH1 VAL 36 H -0.33 0.44 0.31 -0.55 8.24 8.12 3ifpH1 VAL 36 HA -0.16 0.23 1.06 -0.75 4.13 4.51 3ifpH1 VAL 36 HB -0.20 -0.06 0.03 -0.04 2.12 1.85 3ifpH1 VAL 36 HG13 -0.35 0.06 -0.09 -0.04 0.97 0.55 3ifpH1 VAL 36 HG23 -0.23 -0.03 -0.22 -0.04 0.95 0.44 3ifpH1 SER 37 H -0.02 0.50 0.28 -0.55 8.46 8.68 3ifpH1 SER 37 HA 0.04 0.17 0.91 -0.75 4.49 4.85 3ifpH1 SER 37 HB2 0.61 0.15 0.16 -0.04 3.95 4.84 3ifpH1 SER 37 HB3 1.02 -0.06 -0.06 -0.04 3.93 4.79 3ifpH1 TRP 38 H 0.07 0.47 0.40 -0.55 7.97 8.37 3ifpH1 TRP 38 HA -0.04 0.27 1.14 -0.75 4.62 5.24 3ifpH1 TRP 38 HB2 -0.13 -0.10 0.14 -0.04 3.23 3.10 3ifpH1 TRP 38 HB3 -0.00 0.05 -0.04 -0.04 3.23 3.20 3ifpH1 TRP 38 HD1 -0.07 -0.02 -0.21 -0.04 7.22 6.87 3ifpH1 TRP 38 HE1 -0.02 0.02 -0.47 -0.04 10.20 9.68 3ifpH1 TRP 38 HE3 0.12 0.12 -0.24 -0.04 7.59 7.55 3ifpH1 TRP 38 HZ2 -0.00 0.17 -0.29 -0.04 7.44 7.28 3ifpH1 TRP 38 HZ3 0.08 0.02 -0.30 -0.04 7.13 6.88 3ifpH1 TRP 38 HH2 0.03 0.10 -0.45 -0.04 7.19 6.83 3ifpH1 ILE 39 H 0.21 0.88 0.35 -0.55 8.25 9.13 3ifpH1 ILE 39 HA 0.10 0.15 1.02 -0.75 4.18 4.69 3ifpH1 ILE 39 HB 0.05 -0.04 -0.04 -0.04 1.89 1.82 3ifpH1 ILE 39 HG12 0.25 -0.03 -0.12 -0.04 1.49 1.54 3ifpH1 ILE 39 HG13 -0.05 -0.13 -0.78 -0.04 1.21 0.21 3ifpH1 ILE 39 HG23 0.25 0.01 -0.32 -0.04 0.93 0.84 3ifpH1 ILE 39 HD13 -0.89 0.01 -0.19 -0.04 0.88 -0.24 3ifpH1 ARG 40 H 0.06 0.73 0.36 -0.55 8.46 9.05 3ifpH1 ARG 40 HA -0.09 0.27 1.28 -0.75 4.34 5.04 3ifpH1 ARG 40 HB2 -1.03 0.04 -0.12 -0.04 1.90 0.75 3ifpH1 ARG 40 HB3 -0.51 -0.09 -0.15 -0.04 1.80 1.01 3ifpH1 ARG 40 HG2 -0.09 0.02 0.02 -0.04 1.67 1.58 3ifpH1 ARG 40 HG3 -0.14 -0.01 -0.16 -0.04 1.67 1.33 3ifpH1 ARG 40 HD2 -0.31 0.07 -0.21 -0.04 3.22 2.72 3ifpH1 ARG 40 HD3 -0.24 -0.03 -0.15 -0.04 3.22 2.76 3ifpH1 GLN 41 H -0.13 0.70 0.31 -0.55 8.47 8.80 3ifpH1 GLN 41 HA 0.02 0.31 1.05 -0.75 4.36 4.98 3ifpH1 GLN 41 HB2 0.17 -0.09 -0.26 -0.04 2.15 1.93 3ifpH1 GLN 41 HB3 0.20 -0.06 0.04 -0.04 2.02 2.16 3ifpH1 GLN 41 HG2 0.06 0.19 -0.49 -0.04 2.40 2.12 3ifpH1 GLN 41 HG3 0.07 0.09 -0.54 -0.04 2.39 1.97 3ifpH1 GLN 41 HE21 0.02 -0.09 -0.03 -0.04 6.97 6.84 3ifpH1 GLN 41 HE22 0.05 0.10 -0.04 -0.04 7.69 7.75 3ifpH1 PRO 42 HA 0.01 0.05 0.55 -0.51 4.44 4.54 3ifpH1 PRO 42 HB2 0.03 -0.01 -0.07 -0.04 2.28 2.18 3ifpH1 PRO 42 HB3 0.02 0.11 0.14 -0.04 2.02 2.25 3ifpH1 PRO 42 HG2 0.02 -0.02 0.07 -0.04 2.03 2.06 3ifpH1 PRO 42 HG3 -0.00 0.14 0.08 -0.04 2.03 2.21 3ifpH1 PRO 42 HD2 0.03 0.28 0.21 -0.04 3.68 4.15 3ifpH1 PRO 42 HD3 -0.01 0.12 0.13 -0.04 3.65 3.84 3ifpH1 SER 43 H 0.04 0.13 0.13 -0.55 8.46 8.22 3ifpH1 SER 43 HA 0.04 0.02 0.43 -0.75 4.49 4.22 3ifpH1 SER 43 HB2 0.04 -0.00 0.11 -0.04 3.95 4.06 3ifpH1 SER 43 HB3 0.06 -0.00 0.15 -0.04 3.93 4.10 3ifpH1 GLY 44 H 0.04 0.11 0.22 -0.55 8.43 8.25 3ifpH1 GLY 44 HA2 0.03 -0.01 0.35 -0.51 4.01 3.87 3ifpH1 GLY 44 HA3 0.03 0.03 0.49 -0.51 4.01 4.05 3ifpH1 LYS 45 H 0.03 0.28 -0.03 -0.55 8.42 8.15 3ifpH1 LYS 45 HA 0.03 0.14 0.83 -0.75 4.32 4.57 3ifpH1 LYS 45 HB2 0.03 0.14 -0.22 -0.04 1.87 1.78 3ifpH1 LYS 45 HB3 0.03 -0.22 0.14 -0.04 1.79 1.70 3ifpH1 LYS 45 HG2 0.03 0.17 -0.61 -0.04 1.46 1.01 3ifpH1 LYS 45 HG3 0.03 -0.04 -0.20 -0.04 1.46 1.20 3ifpH1 LYS 45 HD2 0.03 -0.05 0.01 -0.04 1.69 1.64 3ifpH1 LYS 45 HD3 0.03 -0.02 0.06 -0.04 1.68 1.71 3ifpH1 LYS 45 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.93 3ifpH1 LYS 45 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 3ifpH1 GLY 46 H 0.04 0.10 0.12 -0.55 8.43 8.13 3ifpH1 GLY 46 HA2 0.04 0.11 0.59 -0.51 4.01 4.24 3ifpH1 GLY 46 HA3 0.04 0.02 0.30 -0.51 4.01 3.86 3ifpH1 LEU 47 H 0.07 0.08 0.15 -0.55 8.37 8.13 3ifpH1 LEU 47 HA 0.12 0.22 0.64 -0.75 4.35 4.58 3ifpH1 LEU 47 HB2 0.13 -0.05 0.11 -0.04 1.64 1.79 3ifpH1 LEU 47 HB3 0.20 -0.01 -0.10 -0.04 1.64 1.68 3ifpH1 LEU 47 HG 0.06 -0.01 -0.01 -0.04 1.64 1.64 3ifpH1 LEU 47 HD13 0.05 -0.00 -0.03 -0.04 0.93 0.90 3ifpH1 LEU 47 HD23 0.19 0.01 -0.15 -0.04 0.89 0.90 3ifpH1 GLU 48 H 0.10 0.88 0.38 -0.55 8.60 9.41 3ifpH1 GLU 48 HA 0.15 0.09 0.91 -0.75 4.29 4.68 3ifpH1 GLU 48 HB2 0.07 0.01 0.00 -0.04 2.09 2.13 3ifpH1 GLU 48 HB3 0.04 0.07 0.17 -0.04 1.99 2.22 3ifpH1 GLU 48 HG2 0.07 -0.00 -0.29 -0.04 2.34 2.08 3ifpH1 GLU 48 HG3 0.11 -0.02 0.01 -0.04 2.34 2.40 3ifpH1 TRP 49 H 0.34 0.14 0.09 -0.55 7.97 8.00 3ifpH1 TRP 49 HA 0.05 0.10 0.79 -0.75 4.62 4.81 3ifpH1 TRP 49 HB2 0.06 0.01 0.04 -0.04 3.23 3.30 3ifpH1 TRP 49 HB3 0.07 -0.01 0.08 -0.04 3.23 3.33 3ifpH1 TRP 49 HD1 -0.03 0.01 -0.11 -0.04 7.22 7.05 3ifpH1 TRP 49 HE1 0.17 -0.01 -0.17 -0.04 10.20 10.15 3ifpH1 TRP 49 HE3 0.08 -0.01 -0.19 -0.04 7.59 7.43 3ifpH1 TRP 49 HZ2 0.10 0.00 -0.26 -0.04 7.44 7.24 3ifpH1 TRP 49 HZ3 0.08 0.03 -0.36 -0.04 7.13 6.84 3ifpH1 TRP 49 HH2 0.07 -0.01 -0.47 -0.04 7.19 6.73 3ifpH1 LEU 50 H -0.73 0.56 0.40 -0.55 8.37 8.05 3ifpH1 LEU 50 HA -0.28 0.16 0.76 -0.75 4.35 4.25 3ifpH1 LEU 50 HB2 -0.10 0.07 0.07 -0.04 1.64 1.63 3ifpH1 LEU 50 HB3 -0.12 -0.04 -0.08 -0.04 1.64 1.35 3ifpH1 LEU 50 HG -0.01 0.05 -0.15 -0.04 1.64 1.50 3ifpH1 LEU 50 HD13 0.13 -0.00 -0.17 -0.04 0.93 0.84 3ifpH1 LEU 50 HD23 -0.02 0.03 -0.20 -0.04 0.89 0.66 3ifpH1 ALA 51 H -0.82 0.28 0.37 -0.55 8.40 7.68 3ifpH1 ALA 51 HA -0.84 0.17 0.65 -0.75 4.34 3.57 3ifpH1 ALA 51 HB3 -0.30 0.03 -0.02 -0.04 1.41 1.09 3ifpH1 HIS 52 H -0.03 0.61 0.37 -0.55 8.41 8.81 3ifpH1 HIS 52 HA 0.06 0.19 1.11 -0.75 4.63 5.23 3ifpH1 HIS 52 HB2 0.68 -0.04 -0.21 -0.04 3.26 3.65 3ifpH1 HIS 52 HB3 0.35 -0.02 -0.03 -0.04 3.20 3.46 3ifpH1 HIS 52 HD2 -1.23 -0.09 -0.47 -0.04 6.97 5.14 3ifpH1 HIS 52 HE1 -0.16 0.14 -0.32 -0.04 7.75 7.37 3ifpH1 ILE 53 H -0.57 0.73 0.35 -0.55 8.25 8.20 3ifpH1 ILE 53 HA -0.09 0.26 1.09 -0.75 4.18 4.69 3ifpH1 ILE 53 HB -0.05 -0.07 -0.14 -0.04 1.89 1.59 3ifpH1 ILE 53 HG12 0.02 0.10 -0.15 -0.04 1.49 1.42 3ifpH1 ILE 53 HG13 0.03 0.24 0.02 -0.04 1.21 1.46 3ifpH1 ILE 53 HG23 -0.07 0.00 -0.01 -0.04 0.93 0.81 3ifpH1 ILE 53 HD13 0.06 -0.01 -0.17 -0.04 0.88 0.72 3ifpH1 TYR 54 H 0.18 0.60 0.15 -0.55 8.29 8.67 3ifpH1 TYR 54 HA 0.14 0.28 0.83 -0.75 4.56 5.05 3ifpH1 TYR 54 HB2 -0.17 -0.12 -0.03 -0.04 3.06 2.69 3ifpH1 TYR 54 HB3 -0.07 -0.10 0.08 -0.04 2.98 2.85 3ifpH1 TYR 54 HD2 0.22 0.08 -0.27 -0.04 7.15 7.14 3ifpH1 TYR 54 HE2 0.12 0.01 -0.23 -0.04 6.85 6.72 3ifpH1 TRP 55 H 0.89 0.45 0.18 -0.55 7.97 8.94 3ifpH1 TRP 55 HA 0.07 0.19 0.50 -0.75 4.62 4.62 3ifpH1 TRP 55 HB2 0.06 0.12 -0.06 -0.04 3.23 3.31 3ifpH1 TRP 55 HB3 0.07 0.07 0.02 -0.04 3.23 3.35 3ifpH1 TRP 55 HD1 0.04 0.10 -0.22 -0.04 7.22 7.10 3ifpH1 TRP 55 HE1 0.02 0.05 -0.02 -0.04 10.20 10.21 3ifpH1 TRP 55 HE3 0.17 0.45 0.01 -0.04 7.59 8.18 3ifpH1 TRP 55 HZ2 -0.02 0.07 0.03 -0.04 7.44 7.47 3ifpH1 TRP 55 HZ3 0.14 0.11 -0.00 -0.04 7.13 7.34 3ifpH1 TRP 55 HH2 -0.05 0.04 0.01 -0.04 7.19 7.15 3ifpH1 ASP 56 H -1.43 0.06 -0.13 -0.55 8.40 6.35 3ifpH1 ASP 56 HA -0.38 0.21 0.66 -0.75 4.63 4.37 3ifpH1 ASP 56 HB2 -0.42 0.06 0.18 -0.04 2.71 2.48 3ifpH1 ASP 56 HB3 -1.16 -0.02 0.09 -0.04 2.70 1.57 3ifpH1 GLU 57 H -0.09 0.37 -0.90 -0.55 8.60 7.44 3ifpH1 GLU 57 HA 0.01 0.10 0.28 -0.75 4.29 3.93 3ifpH1 GLU 57 HB2 -0.05 0.12 -0.22 -0.04 2.09 1.90 3ifpH1 GLU 57 HB3 -0.00 -0.03 0.16 -0.04 1.99 2.09 3ifpH1 GLU 57 HG2 0.03 -0.03 0.03 -0.04 2.34 2.32 3ifpH1 GLU 57 HG3 0.04 -0.01 0.07 -0.04 2.34 2.40 3ifpH1 ASP 58 H -0.16 -0.11 -0.77 -0.55 8.40 6.82 3ifpH1 ASP 58 HA -0.01 0.11 0.54 -0.75 4.63 4.51 3ifpH1 ASP 58 HB2 -0.27 0.02 0.02 -0.04 2.71 2.44 3ifpH1 ASP 58 HB3 -0.23 -0.10 -0.05 -0.04 2.70 2.29 3ifpH1 LYS 59 H 0.11 0.25 0.27 -0.55 8.42 8.49 3ifpH1 LYS 59 HA 0.10 0.30 0.97 -0.75 4.32 4.94 3ifpH1 LYS 59 HB2 0.11 -0.03 0.04 -0.04 1.87 1.94 3ifpH1 LYS 59 HB3 -0.17 -0.08 0.07 -0.04 1.79 1.57 3ifpH1 LYS 59 HG2 0.01 -0.02 -0.03 -0.04 1.46 1.38 3ifpH1 LYS 59 HG3 0.06 0.18 -0.43 -0.04 1.46 1.24 3ifpH1 LYS 59 HD2 0.15 -0.13 0.03 -0.04 1.69 1.71 3ifpH1 LYS 59 HD3 0.07 0.26 0.04 -0.04 1.68 2.01 3ifpH1 LYS 59 HE2 0.12 -0.07 0.03 -0.04 2.99 3.03 3ifpH1 LYS 59 HE3 0.12 -0.02 0.07 -0.04 2.99 3.12 3ifpH1 ARG 60 H -0.11 0.38 0.27 -0.55 8.46 8.45 3ifpH1 ARG 60 HA 0.20 0.09 0.67 -0.75 4.34 4.55 3ifpH1 ARG 60 HB2 0.37 -0.01 -0.13 -0.04 1.90 2.09 3ifpH1 ARG 60 HB3 0.46 -0.01 -0.12 -0.04 1.80 2.09 3ifpH1 ARG 60 HG2 0.23 0.17 0.03 -0.04 1.67 2.05 3ifpH1 ARG 60 HG3 0.24 -0.04 -0.08 -0.04 1.67 1.75 3ifpH1 ARG 60 HD2 0.26 0.02 -0.00 -0.04 3.22 3.45 3ifpH1 ARG 60 HD3 0.19 0.01 0.15 -0.04 3.22 3.53 3ifpH1 TYR 61 H 0.32 0.23 0.15 -0.55 8.29 8.45 3ifpH1 TYR 61 HA -0.09 0.16 1.03 -0.75 4.56 4.91 3ifpH1 TYR 61 HB2 0.05 0.00 0.04 -0.04 3.06 3.12 3ifpH1 TYR 61 HB3 -0.01 0.09 0.00 -0.04 2.98 3.02 3ifpH1 TYR 61 HD2 -0.00 0.04 -0.08 -0.04 7.15 7.06 3ifpH1 TYR 61 HE2 0.01 -0.03 -0.24 -0.04 6.85 6.55 3ifpH1 ASN 62 H -0.24 0.61 0.19 -0.55 8.53 8.54 3ifpH1 ASN 62 HA 0.37 0.09 0.62 -0.75 4.76 5.10 3ifpH1 ASN 62 HB2 0.04 0.16 0.15 -0.04 2.88 3.19 3ifpH1 ASN 62 HB3 -0.03 0.04 0.29 -0.04 2.79 3.05 3ifpH1 ASN 62 HD21 0.15 -0.06 0.02 -0.04 7.03 7.10 3ifpH1 ASN 62 HD22 0.23 0.33 0.12 -0.04 7.74 8.39 3ifpH1 PRO 63 HA 0.10 0.08 0.26 -0.51 4.44 4.37 3ifpH1 PRO 63 HB2 0.08 0.03 0.01 -0.04 2.28 2.37 3ifpH1 PRO 63 HB3 0.09 0.05 0.13 -0.04 2.02 2.24 3ifpH1 PRO 63 HG2 0.12 0.03 0.11 -0.04 2.03 2.25 3ifpH1 PRO 63 HG3 0.16 0.11 0.17 -0.04 2.03 2.43 3ifpH1 PRO 63 HD2 0.16 0.06 0.20 -0.04 3.68 4.06 3ifpH1 PRO 63 HD3 0.28 0.16 0.37 -0.04 3.65 4.41 3ifpH1 SER 64 H 0.09 0.11 -0.25 -0.55 8.46 7.86 3ifpH1 SER 64 HA 0.04 0.14 0.48 -0.75 4.49 4.40 3ifpH1 SER 64 HB2 0.04 0.03 0.11 -0.04 3.95 4.09 3ifpH1 SER 64 HB3 0.07 -0.03 0.07 -0.04 3.93 3.99 3ifpH1 LEU 65 H 0.05 0.25 -0.36 -0.55 8.37 7.76 3ifpH1 LEU 65 HA 0.01 0.21 0.78 -0.75 4.35 4.59 3ifpH1 LEU 65 HB2 0.02 0.06 -0.01 -0.04 1.64 1.67 3ifpH1 LEU 65 HB3 0.00 -0.04 0.04 -0.04 1.64 1.61 3ifpH1 LEU 65 HG 0.04 -0.11 -0.30 -0.04 1.64 1.23 3ifpH1 LEU 65 HD13 0.02 0.01 -0.08 -0.04 0.93 0.84 3ifpH1 LEU 65 HD23 0.02 0.10 -0.13 -0.04 0.89 0.84 3ifpH1 LYS 66 H 0.03 0.22 0.05 -0.55 8.42 8.16 3ifpH1 LYS 66 HA -0.15 -0.07 0.32 -0.75 4.32 3.67 3ifpH1 LYS 66 HB2 0.10 -0.03 -0.13 -0.04 1.87 1.77 3ifpH1 LYS 66 HB3 0.02 0.08 0.17 -0.04 1.79 2.01 3ifpH1 LYS 66 HG2 -0.18 0.06 -0.27 -0.04 1.46 1.04 3ifpH1 LYS 66 HG3 -0.28 -0.06 -0.04 -0.04 1.46 1.04 3ifpH1 LYS 66 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 3ifpH1 LYS 66 HD3 0.11 -0.02 0.01 -0.04 1.68 1.74 3ifpH1 LYS 66 HE2 0.04 -0.02 0.04 -0.04 2.99 3.01 3ifpH1 LYS 66 HE3 0.01 0.07 0.09 -0.04 2.99 3.11 3ifpH1 SER 67 H -0.21 -0.10 0.26 -0.55 8.46 7.87 3ifpH1 SER 67 HA -0.12 0.01 0.56 -0.75 4.49 4.19 3ifpH1 SER 67 HB2 -0.05 0.36 0.05 -0.04 3.95 4.26 3ifpH1 SER 67 HB3 -0.05 -0.01 -0.41 -0.04 3.93 3.42 3ifpH1 ARG 68 H -0.06 0.70 0.24 -0.55 8.46 8.79 3ifpH1 ARG 68 HA -0.05 0.10 0.79 -0.75 4.34 4.42 3ifpH1 ARG 68 HB2 -0.03 0.01 0.12 -0.04 1.90 1.96 3ifpH1 ARG 68 HB3 -0.03 0.11 0.20 -0.04 1.80 2.04 3ifpH1 ARG 68 HG2 -0.03 -0.05 -0.05 -0.04 1.67 1.50 3ifpH1 ARG 68 HG3 -0.02 0.01 0.04 -0.04 1.67 1.65 3ifpH1 ARG 68 HD2 -0.02 0.39 0.08 -0.04 3.22 3.63 3ifpH1 ARG 68 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.10 3ifpH1 LEU 69 H -0.12 -0.22 -0.11 -0.55 8.37 7.37 3ifpH1 LEU 69 HA -0.03 0.46 1.10 -0.75 4.35 5.12 3ifpH1 LEU 69 HB2 0.01 -0.12 -0.02 -0.04 1.64 1.46 3ifpH1 LEU 69 HB3 0.20 -0.02 -0.10 -0.04 1.64 1.67 3ifpH1 LEU 69 HG -0.01 0.00 -0.23 -0.04 1.64 1.36 3ifpH1 LEU 69 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 3ifpH1 LEU 69 HD23 -0.03 0.05 -0.14 -0.04 0.89 0.72 3ifpH1 THR 70 H 0.03 0.46 0.25 -0.55 8.28 8.47 3ifpH1 THR 70 HA 0.21 0.07 0.57 -0.75 4.39 4.48 3ifpH1 THR 70 HB 0.00 -0.03 0.05 -0.04 4.32 4.31 3ifpH1 THR 70 HG23 0.06 -0.01 -0.18 -0.04 1.22 1.06 3ifpH1 ILE 71 H 0.33 0.17 0.10 -0.55 8.25 8.30 3ifpH1 ILE 71 HA 0.08 0.34 1.14 -0.75 4.18 4.99 3ifpH1 ILE 71 HB -0.05 -0.08 -0.08 -0.04 1.89 1.64 3ifpH1 ILE 71 HG12 0.13 0.01 -0.03 -0.04 1.49 1.56 3ifpH1 ILE 71 HG13 0.19 0.15 0.08 -0.04 1.21 1.59 3ifpH1 ILE 71 HG23 -0.11 -0.01 -0.19 -0.04 0.93 0.58 3ifpH1 ILE 71 HD13 0.13 -0.03 -0.26 -0.04 0.88 0.68 3ifpH1 SER 72 H 0.18 0.61 0.32 -0.55 8.46 9.03 3ifpH1 SER 72 HA 0.13 0.12 0.71 -0.75 4.49 4.70 3ifpH1 SER 72 HB2 0.19 0.04 0.01 -0.04 3.95 4.15 3ifpH1 SER 72 HB3 0.12 0.09 -0.14 -0.04 3.93 3.96 3ifpH1 LYS 73 H 0.15 0.20 0.21 -0.55 8.42 8.43 3ifpH1 LYS 73 HA 0.10 0.27 1.15 -0.75 4.32 5.08 3ifpH1 LYS 73 HB2 0.13 -0.03 0.10 -0.04 1.87 2.02 3ifpH1 LYS 73 HB3 0.09 0.04 -0.04 -0.04 1.79 1.84 3ifpH1 LYS 73 HG2 0.10 0.01 0.10 -0.04 1.46 1.64 3ifpH1 LYS 73 HG3 0.12 -0.13 -0.08 -0.04 1.46 1.33 3ifpH1 LYS 73 HD2 0.13 -0.07 -0.02 -0.04 1.69 1.68 3ifpH1 LYS 73 HD3 0.09 0.12 -0.04 -0.04 1.68 1.80 3ifpH1 LYS 73 HE2 0.10 0.21 0.10 -0.04 2.99 3.36 3ifpH1 LYS 73 HE3 0.07 0.00 0.05 -0.04 2.99 3.07 3ifpH1 ASP 74 H 0.09 0.76 0.15 -0.55 8.40 8.85 3ifpH1 ASP 74 HA 0.16 0.16 0.57 -0.75 4.63 4.77 3ifpH1 ASP 74 HB2 0.53 0.09 -0.07 -0.04 2.71 3.22 3ifpH1 ASP 74 HB3 0.15 -0.01 0.10 -0.04 2.70 2.90 3ifpH1 THR 75 H 0.12 0.24 -0.09 -0.55 8.28 8.00 3ifpH1 THR 75 HA 0.15 -0.00 0.35 -0.75 4.39 4.14 3ifpH1 THR 75 HB 0.09 0.05 -0.06 -0.04 4.32 4.36 3ifpH1 THR 75 HG23 0.14 -0.01 -0.11 -0.04 1.22 1.21 3ifpH1 SER 76 H 0.06 0.09 -0.17 -0.55 8.46 7.90 3ifpH1 SER 76 HA 0.02 0.06 0.36 -0.75 4.49 4.18 3ifpH1 SER 76 HB2 0.02 0.06 0.00 -0.04 3.95 3.99 3ifpH1 SER 76 HB3 0.03 -0.00 0.08 -0.04 3.93 4.00 3ifpH1 ASN 77 H 0.01 0.16 -0.32 -0.55 8.53 7.84 3ifpH1 ASN 77 HA -0.07 0.21 0.81 -0.75 4.76 4.96 3ifpH1 ASN 77 HB2 0.04 -0.08 0.05 -0.04 2.88 2.85 3ifpH1 ASN 77 HB3 -0.01 0.03 0.12 -0.04 2.79 2.88 3ifpH1 ASN 77 HD21 0.01 0.01 -0.04 -0.04 7.03 6.98 3ifpH1 ASN 77 HD22 0.04 -0.03 -0.03 -0.04 7.74 7.68 3ifpH1 ASN 78 H -0.14 0.37 -0.25 -0.55 8.53 7.96 3ifpH1 ASN 78 HA -0.71 -0.10 0.35 -0.75 4.76 3.55 3ifpH1 ASN 78 HB2 -0.49 0.07 -0.16 -0.04 2.88 2.27 3ifpH1 ASN 78 HB3 -1.36 0.09 0.25 -0.04 2.79 1.72 3ifpH1 ASN 78 HD21 -0.15 -0.05 0.08 -0.04 7.03 6.87 3ifpH1 ASN 78 HD22 -0.32 0.08 0.11 -0.04 7.74 7.57 3ifpH1 GLN 79 H -0.10 0.15 -0.05 -0.55 8.47 7.91 3ifpH1 GLN 79 HA -0.21 0.36 1.07 -0.75 4.36 4.82 3ifpH1 GLN 79 HB2 -0.09 -0.11 -0.13 -0.04 2.15 1.77 3ifpH1 GLN 79 HB3 -0.67 -0.04 -0.10 -0.04 2.02 1.17 3ifpH1 GLN 79 HG2 -0.15 0.02 0.06 -0.04 2.40 2.29 3ifpH1 GLN 79 HG3 -0.16 0.38 -0.33 -0.04 2.39 2.24 3ifpH1 GLN 79 HE21 0.12 -0.03 -0.06 -0.04 6.97 6.95 3ifpH1 GLN 79 HE22 0.02 0.01 -0.06 -0.04 7.69 7.61 3ifpH1 VAL 80 H -0.24 0.59 0.33 -0.55 8.24 8.37 3ifpH1 VAL 80 HA -0.16 0.16 1.06 -0.75 4.13 4.44 3ifpH1 VAL 80 HB 0.01 -0.01 0.06 -0.04 2.12 2.13 3ifpH1 VAL 80 HG13 0.26 0.01 -0.19 -0.04 0.97 1.01 3ifpH1 VAL 80 HG23 0.08 -0.03 -0.22 -0.04 0.95 0.73 3ifpH1 PHE 81 H 0.13 0.77 0.35 -0.55 8.34 9.03 3ifpH1 PHE 81 HA 0.21 0.35 1.14 -0.75 4.62 5.57 3ifpH1 PHE 81 HB2 0.05 -0.06 -0.04 -0.04 3.15 3.07 3ifpH1 PHE 81 HB3 0.02 0.09 0.04 -0.04 3.06 3.17 3ifpH1 PHE 81 HD2 0.08 0.06 -0.23 -0.04 7.28 7.15 3ifpH1 PHE 81 HE2 0.05 0.01 -0.27 -0.04 7.38 7.12 3ifpH1 PHE 81 HZ 0.03 0.01 -0.16 -0.04 7.32 7.16 3ifpH1 LEU 82 H -0.15 0.57 0.31 -0.55 8.37 8.55 3ifpH1 LEU 82 HA -0.16 0.26 0.91 -0.75 4.35 4.61 3ifpH1 LEU 82 HB2 -1.37 -0.01 -0.09 -0.04 1.64 0.12 3ifpH1 LEU 82 HB3 -1.52 -0.03 0.03 -0.04 1.64 0.08 3ifpH1 LEU 82 HG -0.41 0.04 -0.47 -0.04 1.64 0.76 3ifpH1 LEU 82 HD13 -0.21 0.01 -0.13 -0.04 0.93 0.56 3ifpH1 LEU 82 HD23 -0.58 -0.01 -0.17 -0.04 0.89 0.08 3ifpH1 LYS 83 H -0.09 0.62 0.33 -0.55 8.42 8.73 3ifpH1 LYS 83 HA -0.14 0.37 1.21 -0.75 4.32 5.00 3ifpH1 LYS 83 HB2 -0.06 -0.04 -0.01 -0.04 1.87 1.72 3ifpH1 LYS 83 HB3 -0.04 -0.04 0.12 -0.04 1.79 1.78 3ifpH1 LYS 83 HG2 -0.06 -0.04 -0.38 -0.04 1.46 0.94 3ifpH1 LYS 83 HG3 -0.07 0.15 -0.11 -0.04 1.46 1.38 3ifpH1 LYS 83 HD2 -0.05 -0.02 -0.14 -0.04 1.69 1.44 3ifpH1 LYS 83 HD3 -0.05 -0.02 -0.10 -0.04 1.68 1.47 3ifpH1 LYS 83 HE2 -0.03 -0.02 -0.09 -0.04 2.99 2.81 3ifpH1 LYS 83 HE3 -0.04 0.01 -0.13 -0.04 2.99 2.79 3ifpH1 ILE 84 H -0.13 0.59 0.26 -0.55 8.25 8.41 3ifpH1 ILE 84 HA -0.07 0.57 1.16 -0.75 4.18 5.09 3ifpH1 ILE 84 HB -0.10 -0.11 0.13 -0.04 1.89 1.77 3ifpH1 ILE 84 HG12 -0.09 0.02 -0.20 -0.04 1.49 1.18 3ifpH1 ILE 84 HG13 -0.20 -0.08 -0.34 -0.04 1.21 0.54 3ifpH1 ILE 84 HG23 -0.03 0.04 -0.12 -0.04 0.93 0.78 3ifpH1 ILE 84 HD13 -0.08 -0.01 -0.12 -0.04 0.88 0.63 3ifpH1 THR 85 H -0.05 0.49 0.19 -0.55 8.28 8.36 3ifpH1 THR 85 HA -0.04 0.00 0.56 -0.75 4.39 4.15 3ifpH1 THR 85 HB -0.03 -0.01 0.04 -0.04 4.32 4.28 3ifpH1 THR 85 HG23 -0.04 -0.01 -0.06 -0.04 1.22 1.07 3ifpH1 ASN 86 H -0.03 0.16 0.05 -0.55 8.53 8.16 3ifpH1 ASN 86 HA -0.02 0.11 0.42 -0.75 4.76 4.52 3ifpH1 ASN 86 HB2 -0.02 -0.04 -0.02 -0.04 2.88 2.77 3ifpH1 ASN 86 HB3 -0.02 0.10 -0.10 -0.04 2.79 2.73 3ifpH1 ASN 86 HD21 -0.01 -0.04 -0.00 -0.04 7.03 6.94 3ifpH1 ASN 86 HD22 -0.01 -0.00 -0.00 -0.04 7.74 7.68 3ifpH1 VAL 87 H -0.02 0.40 -0.07 -0.55 8.24 8.00 3ifpH1 VAL 87 HA -0.00 0.19 0.51 -0.75 4.13 4.08 3ifpH1 VAL 87 HB 0.00 -0.03 0.01 -0.04 2.12 2.06 3ifpH1 VAL 87 HG13 -0.04 0.09 -0.08 -0.04 0.97 0.89 3ifpH1 VAL 87 HG23 -0.00 -0.02 -0.33 -0.04 0.95 0.56 3ifpH1 ASP 88 H 0.02 0.24 0.18 -0.55 8.40 8.29 3ifpH1 ASP 88 HA 0.01 0.11 0.43 -0.75 4.63 4.43 3ifpH1 ASP 88 HB2 0.00 0.19 -0.17 -0.04 2.71 2.69 3ifpH1 ASP 88 HB3 0.01 -0.06 0.01 -0.04 2.70 2.62 3ifpH1 THR 89 H 0.01 0.21 0.12 -0.55 8.28 8.06 3ifpH1 THR 89 HA 0.04 0.16 0.32 -0.75 4.39 4.16 3ifpH1 THR 89 HB 0.02 0.08 0.17 -0.04 4.32 4.55 3ifpH1 THR 89 HG23 -0.00 0.04 0.09 -0.04 1.22 1.30 3ifpH1 ALA 90 H 0.02 0.01 -0.45 -0.55 8.40 7.43 3ifpH1 ALA 90 HA 0.03 0.11 0.43 -0.75 4.34 4.15 3ifpH1 ALA 90 HB3 0.02 0.01 0.02 -0.04 1.41 1.42 3ifpH1 ASP 91 H 0.05 0.66 -0.20 -0.55 8.40 8.36 3ifpH1 ASP 91 HA 0.10 0.12 0.46 -0.75 4.63 4.55 3ifpH1 ASP 91 HB2 0.07 0.03 0.01 -0.04 2.71 2.78 3ifpH1 ASP 91 HB3 0.15 -0.01 0.05 -0.04 2.70 2.85 3ifpH1 THR 92 H 0.07 0.41 -0.50 -0.55 8.28 7.71 3ifpH1 THR 92 HA 0.13 0.01 0.50 -0.75 4.39 4.27 3ifpH1 THR 92 HB 0.07 0.11 0.24 -0.04 4.32 4.70 3ifpH1 THR 92 HG23 0.11 0.02 0.02 -0.04 1.22 1.32 3ifpH1 ALA 93 H 0.16 0.47 0.37 -0.55 8.40 8.85 3ifpH1 ALA 93 HA 0.01 -0.03 0.42 -0.75 4.34 3.99 3ifpH1 ALA 93 HB3 -0.22 0.05 -0.37 -0.04 1.41 0.83 3ifpH1 THR 94 H -0.06 0.54 0.15 -0.55 8.28 8.36 3ifpH1 THR 94 HA 0.04 0.26 0.99 -0.75 4.39 4.93 3ifpH1 THR 94 HB -0.09 0.07 0.16 -0.04 4.32 4.42 3ifpH1 THR 94 HG23 -0.46 0.00 -0.27 -0.04 1.22 0.46 3ifpH1 TYR 95 H 0.18 0.79 0.30 -0.55 8.29 9.01 3ifpH1 TYR 95 HA 0.07 0.15 0.97 -0.75 4.56 5.00 3ifpH1 TYR 95 HB2 0.11 -0.02 0.05 -0.04 3.06 3.17 3ifpH1 TYR 95 HB3 0.29 0.00 -0.10 -0.04 2.98 3.13 3ifpH1 TYR 95 HD2 0.00 0.02 -0.20 -0.04 7.15 6.93 3ifpH1 TYR 95 HE2 -0.03 0.03 -0.11 -0.04 6.85 6.70 3ifpH1 TYR 96 H 0.28 1.06 0.48 -0.55 8.29 9.56 3ifpH1 TYR 96 HA 0.17 0.03 0.98 -0.75 4.56 4.98 3ifpH1 TYR 96 HB2 0.21 -0.00 0.01 -0.04 3.06 3.24 3ifpH1 TYR 96 HB3 0.24 -0.02 0.01 -0.04 2.98 3.18 3ifpH1 TYR 96 HD2 0.24 0.01 -0.20 -0.04 7.15 7.16 3ifpH1 TYR 96 HE2 0.09 0.11 -0.22 -0.04 6.85 6.79 3ifpH1 CYS 97 H -0.09 0.10 0.21 -0.55 8.50 8.17 3ifpH1 CYS 97 HA -0.60 0.30 0.88 -0.75 4.58 4.41 3ifpH1 CYS 97 HB2 -0.89 0.11 0.03 -0.04 2.97 2.17 3ifpH1 CYS 97 HB3 -2.11 0.01 0.00 -0.04 2.97 0.82 3ifpH1 ALA 98 H -0.45 0.43 0.20 -0.55 8.40 8.04 3ifpH1 ALA 98 HA -0.39 0.34 1.09 -0.75 4.34 4.64 3ifpH1 ALA 98 HB3 -1.36 -0.02 -0.07 -0.04 1.41 -0.08 3ifpH1 ARG 99 H -0.11 0.53 0.31 -0.55 8.46 8.64 3ifpH1 ARG 99 HA -0.20 0.18 1.03 -0.75 4.34 4.60 3ifpH1 ARG 99 HB2 -0.41 0.00 0.05 -0.04 1.90 1.50 3ifpH1 ARG 99 HB3 -0.12 -0.10 0.14 -0.04 1.80 1.68 3ifpH1 ARG 99 HG2 -0.33 0.02 -0.06 -0.04 1.67 1.26 3ifpH1 ARG 99 HG3 -0.79 0.04 0.06 -0.04 1.67 0.93 3ifpH1 ARG 99 HD2 -0.75 -0.06 -0.06 -0.04 3.22 2.32 3ifpH1 ARG 99 HD3 -1.52 0.00 -0.08 -0.04 3.22 1.59 3ifpH1 ARG 100 H -0.12 0.68 0.23 -0.55 8.46 8.71 3ifpH1 ARG 100 HA -0.19 0.27 0.63 -0.75 4.34 4.30 3ifpH1 ARG 100 HB2 -0.48 0.03 -0.34 -0.04 1.90 1.07 3ifpH1 ARG 100 HB3 -0.10 -0.08 -0.15 -0.04 1.80 1.43 3ifpH1 ARG 100 HG2 -0.34 0.03 -0.39 -0.04 1.67 0.92 3ifpH1 ARG 100 HG3 -0.48 0.05 -0.11 -0.04 1.67 1.09 3ifpH1 ARG 100 HD2 -1.86 -0.04 -0.26 -0.04 3.22 1.02 3ifpH1 ARG 100 HD3 -0.69 -0.05 -0.23 -0.04 3.22 2.21 3ifpH1 ARG 101 H -0.20 0.29 0.23 -0.55 8.46 8.23 3ifpH1 ARG 101 HA -0.04 0.31 0.82 -0.75 4.34 4.67 3ifpH1 ARG 101 HB2 -0.10 0.04 -0.06 -0.04 1.90 1.74 3ifpH1 ARG 101 HB3 -0.12 -0.09 -0.10 -0.04 1.80 1.45 3ifpH1 ARG 101 HG2 -0.17 -0.08 0.17 -0.04 1.67 1.56 3ifpH1 ARG 101 HG3 -0.17 0.09 0.01 -0.04 1.67 1.56 3ifpH1 ARG 101 HD2 -0.13 -0.05 -0.03 -0.04 3.22 2.97 3ifpH1 ARG 101 HD3 -0.12 -0.02 -0.00 -0.04 3.22 3.03 3ifpH1 ILE 102 H -0.04 0.30 0.12 -0.55 8.25 8.08 3ifpH1 ILE 102 HA -0.10 0.21 0.73 -0.75 4.18 4.26 3ifpH1 ILE 102 HB 0.00 -0.11 0.10 -0.04 1.89 1.84 3ifpH1 ILE 102 HG12 0.28 0.21 0.06 -0.04 1.49 2.00 3ifpH1 ILE 102 HG13 0.11 -0.05 -0.02 -0.04 1.21 1.21 3ifpH1 ILE 102 HG23 0.03 0.04 -0.32 -0.04 0.93 0.64 3ifpH1 ILE 102 HD13 0.37 -0.00 -0.04 -0.04 0.88 1.16 3ifpH1 ILE 103 H -0.06 0.16 0.03 -0.55 8.25 7.83 3ifpH1 ILE 103 HA -0.19 0.03 0.38 -0.75 4.18 3.64 3ifpH1 ILE 103 HB -0.70 0.15 0.25 -0.04 1.89 1.54 3ifpH1 ILE 103 HG12 -0.22 -0.09 -0.38 -0.04 1.49 0.76 3ifpH1 ILE 103 HG13 -0.36 0.01 -0.11 -0.04 1.21 0.71 3ifpH1 ILE 103 HG23 -0.58 -0.00 -0.05 -0.04 0.93 0.26 3ifpH1 ILE 103 HD13 0.08 0.00 0.02 -0.04 0.88 0.94 3ifpH1 TYR 104 H -0.19 0.76 0.03 -0.55 8.29 8.34 3ifpH1 TYR 104 HA -0.06 0.14 0.86 -0.75 4.56 4.73 3ifpH1 TYR 104 HB2 -0.10 0.01 0.07 -0.04 3.06 3.00 3ifpH1 TYR 104 HB3 -0.07 -0.02 0.03 -0.04 2.98 2.87 3ifpH1 TYR 104 HD2 -0.09 0.05 0.02 -0.04 7.15 7.09 3ifpH1 TYR 104 HE2 -0.09 0.03 -0.02 -0.04 6.85 6.73 3ifpH1 ASP 105 H 0.01 0.23 0.10 -0.55 8.40 8.20 3ifpH1 ASP 105 HA -0.08 0.10 0.17 -0.75 4.63 4.06 3ifpH1 ASP 105 HB2 -0.03 0.06 0.10 -0.04 2.71 2.80 3ifpH1 ASP 105 HB3 -0.03 0.03 0.07 -0.04 2.70 2.73 3ifpH1 VAL 106 H 0.01 0.03 -0.57 -0.55 8.24 7.15 3ifpH1 VAL 106 HA 0.03 0.21 0.59 -0.75 4.13 4.20 3ifpH1 VAL 106 HB 0.03 0.05 0.11 -0.04 2.12 2.27 3ifpH1 VAL 106 HG13 0.02 -0.00 -0.04 -0.04 0.97 0.90 3ifpH1 VAL 106 HG23 -0.00 -0.02 -0.11 -0.04 0.95 0.78 3ifpH1 GLU 107 H -0.21 0.35 -0.29 -0.55 8.60 7.91 3ifpH1 GLU 107 HA -0.42 0.17 0.72 -0.75 4.29 4.01 3ifpH1 GLU 107 HB2 -0.12 0.10 -0.05 -0.04 2.09 1.98 3ifpH1 GLU 107 HB3 -0.15 -0.04 0.10 -0.04 1.99 1.85 3ifpH1 GLU 107 HG2 -0.06 0.08 -0.13 -0.04 2.34 2.19 3ifpH1 GLU 107 HG3 -0.07 -0.17 -0.44 -0.04 2.34 1.63 3ifpH1 ASP 108 H -0.44 0.04 -0.26 -0.55 8.40 7.19 3ifpH1 ASP 108 HA -0.36 0.53 0.57 -0.75 4.63 4.62 3ifpH1 ASP 108 HB2 -0.18 -0.04 -0.06 -0.04 2.71 2.39 3ifpH1 ASP 108 HB3 -0.19 0.05 0.22 -0.04 2.70 2.74 3ifpH1 TYR 109 H -0.49 0.48 0.37 -0.55 8.29 8.10 3ifpH1 TYR 109 HA -0.31 0.04 0.33 -0.75 4.56 3.87 3ifpH1 TYR 109 HB2 -0.04 -0.05 -0.04 -0.04 3.06 2.89 3ifpH1 TYR 109 HB3 -0.09 0.11 0.07 -0.04 2.98 3.04 3ifpH1 TYR 109 HD2 -0.07 -0.01 -0.35 -0.04 7.15 6.68 3ifpH1 TYR 109 HE2 -0.05 -0.00 -0.17 -0.04 6.85 6.58 3ifpH1 PHE 110 H 0.14 0.15 0.03 -0.55 8.34 8.12 3ifpH1 PHE 110 HA -0.06 0.55 0.92 -0.75 4.62 5.27 3ifpH1 PHE 110 HB2 0.24 -0.02 0.16 -0.04 3.15 3.48 3ifpH1 PHE 110 HB3 -0.36 -0.01 -0.01 -0.04 3.06 2.64 3ifpH1 PHE 110 HD2 -0.11 0.08 -0.19 -0.04 7.28 7.02 3ifpH1 PHE 110 HE2 -0.07 -0.02 -0.18 -0.04 7.38 7.07 3ifpH1 PHE 110 HZ -0.13 -0.03 -0.17 -0.04 7.32 6.95 3ifpH1 ASP 111 H 0.14 0.30 0.04 -0.55 8.40 8.34 3ifpH1 ASP 111 HA -0.05 0.13 0.54 -0.75 4.63 4.49 3ifpH1 ASP 111 HB2 -0.63 0.02 0.00 -0.04 2.71 2.06 3ifpH1 ASP 111 HB3 -0.11 -0.01 -0.01 -0.04 2.70 2.54 3ifpH1 TYR 112 H 0.11 0.09 0.03 -0.55 8.29 7.97 3ifpH1 TYR 112 HA 0.25 0.25 1.01 -0.75 4.56 5.32 3ifpH1 TYR 112 HB2 0.02 -0.13 0.03 -0.04 3.06 2.94 3ifpH1 TYR 112 HB3 0.12 0.09 -0.10 -0.04 2.98 3.04 3ifpH1 TYR 112 HD2 0.04 -0.03 -0.01 -0.04 7.15 7.11 3ifpH1 TYR 112 HE2 0.05 -0.02 -0.01 -0.04 6.85 6.83 3ifpH1 TRP 113 H 0.48 0.29 0.21 -0.55 7.97 8.40 3ifpH1 TRP 113 HA 0.02 0.19 1.05 -0.75 4.62 5.12 3ifpH1 TRP 113 HB2 -0.06 0.04 0.05 -0.04 3.23 3.22 3ifpH1 TRP 113 HB3 -0.12 0.04 0.02 -0.04 3.23 3.13 3ifpH1 TRP 113 HD1 -0.03 -0.05 -0.48 -0.04 7.22 6.62 3ifpH1 TRP 113 HE1 0.02 0.31 -0.10 -0.04 10.20 10.39 3ifpH1 TRP 113 HE3 -0.49 0.02 -0.12 -0.04 7.59 6.96 3ifpH1 TRP 113 HZ2 -0.11 -0.01 -0.06 -0.04 7.44 7.22 3ifpH1 TRP 113 HZ3 -0.23 -0.01 -0.14 -0.04 7.13 6.71 3ifpH1 TRP 113 HH2 -0.19 -0.03 -0.11 -0.04 7.19 6.82 3ifpH1 GLY 114 H 0.19 0.35 0.28 -0.55 8.43 8.70 3ifpH1 GLY 114 HA2 0.17 0.31 0.69 -0.51 4.01 4.67 3ifpH1 GLY 114 HA3 0.16 -0.16 0.37 -0.51 4.01 3.87 3ifpH1 GLN 115 H 0.16 0.14 0.28 -0.55 8.47 8.50 3ifpH1 GLN 115 HA 0.18 0.13 0.51 -0.75 4.36 4.42 3ifpH1 GLN 115 HB2 0.10 0.01 0.18 -0.04 2.15 2.40 3ifpH1 GLN 115 HB3 0.11 -0.01 0.24 -0.04 2.02 2.30 3ifpH1 GLN 115 HG2 0.10 0.24 -0.31 -0.04 2.40 2.39 3ifpH1 GLN 115 HG3 0.07 -0.03 0.04 -0.04 2.39 2.43 3ifpH1 GLN 115 HE21 0.08 0.20 0.04 -0.04 6.97 7.25 3ifpH1 GLN 115 HE22 0.07 0.10 -0.02 -0.04 7.69 7.79 3ifpH1 GLY 116 H 0.22 -0.20 -0.21 -0.55 8.43 7.70 3ifpH1 GLY 116 HA2 -0.07 0.09 0.33 -0.51 4.01 3.85 3ifpH1 GLY 116 HA3 -0.19 0.15 0.44 -0.51 4.01 3.90 3ifpH1 THR 117 H 0.06 0.50 0.28 -0.55 8.28 8.57 3ifpH1 THR 117 HA 0.05 0.26 0.99 -0.75 4.39 4.93 3ifpH1 THR 117 HB 0.11 -0.01 -0.15 -0.04 4.32 4.23 3ifpH1 THR 117 HG23 0.12 0.02 -0.28 -0.04 1.22 1.04 3ifpH1 THR 118 H 0.04 0.18 0.14 -0.55 8.28 8.09 3ifpH1 THR 118 HA 0.08 0.19 0.86 -0.75 4.39 4.77 3ifpH1 THR 118 HB 0.02 -0.00 0.12 -0.04 4.32 4.42 3ifpH1 THR 118 HG23 0.02 -0.01 -0.25 -0.04 1.22 0.94 3ifpH1 LEU 119 H 0.15 0.81 0.42 -0.55 8.37 9.20 3ifpH1 LEU 119 HA 0.05 0.03 1.02 -0.75 4.35 4.70 3ifpH1 LEU 119 HB2 -0.04 0.06 -0.08 -0.04 1.64 1.54 3ifpH1 LEU 119 HB3 0.25 0.08 0.13 -0.04 1.64 2.07 3ifpH1 LEU 119 HG 0.06 -0.09 -0.40 -0.04 1.64 1.17 3ifpH1 LEU 119 HD13 -0.04 -0.05 -0.04 -0.04 0.93 0.77 3ifpH1 LEU 119 HD23 -0.03 0.05 -0.19 -0.04 0.89 0.69 3ifpH1 THR 120 H 0.07 -0.05 0.23 -0.55 8.28 7.98 3ifpH1 THR 120 HA 0.12 0.16 0.86 -0.75 4.39 4.78 3ifpH1 THR 120 HB 0.13 -0.00 0.14 -0.04 4.32 4.55 3ifpH1 THR 120 HG23 0.28 0.01 -0.08 -0.04 1.22 1.39 3ifpH1 VAL 121 H 0.11 0.21 0.05 -0.55 8.24 8.06 3ifpH1 VAL 121 HA 0.08 0.35 0.97 -0.75 4.13 4.77 3ifpH1 VAL 121 HB 0.05 -0.03 -0.31 -0.04 2.12 1.80 3ifpH1 VAL 121 HG13 0.02 -0.03 -0.56 -0.04 0.97 0.37 3ifpH1 VAL 121 HG23 0.05 0.00 -0.37 -0.04 0.95 0.58 3ifpH1 SER 122 H 0.06 0.63 0.28 -0.55 8.46 8.89 3ifpH1 SER 122 HA -0.04 0.03 0.75 -0.75 4.49 4.48 3ifpH1 SER 122 HB2 0.15 0.04 -0.40 -0.04 3.95 3.70 3ifpH1 SER 122 HB3 0.02 0.10 -0.10 -0.04 3.93 3.91 3ifpH1 SER 123 H -0.13 0.09 0.20 -0.55 8.46 8.07 3ifpH1 SER 123 HA -0.07 0.27 0.95 -0.75 4.49 4.89 3ifpH1 SER 123 HB2 -0.06 0.02 0.13 -0.04 3.95 4.00 3ifpH1 SER 123 HB3 -0.04 0.04 0.08 -0.04 3.93 3.96 3ifpH1 ALA 124 H -0.35 -0.08 0.06 -0.55 8.40 7.48 3ifpH1 ALA 124 HA -0.19 0.03 0.54 -0.75 4.34 3.96 3ifpH1 ALA 124 HB3 -0.63 0.00 0.02 -0.04 1.41 0.76 3ifpH1 LYS 125 H -0.08 0.07 0.08 -0.55 8.42 7.93 3ifpH1 LYS 125 HA 0.01 0.17 0.72 -0.75 4.32 4.46 3ifpH1 LYS 125 HB2 0.01 -0.03 0.05 -0.04 1.87 1.85 3ifpH1 LYS 125 HB3 0.03 0.07 0.04 -0.04 1.79 1.89 3ifpH1 LYS 125 HG2 0.00 0.02 -0.04 -0.04 1.46 1.40 3ifpH1 LYS 125 HG3 -0.03 0.02 -0.06 -0.04 1.46 1.35 3ifpH1 LYS 125 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 3ifpH1 LYS 125 HD3 0.01 0.00 0.01 -0.04 1.68 1.66 3ifpH1 LYS 125 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3ifpH1 LYS 125 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.96 3ifpH1 THR 126 H 0.12 0.07 0.05 -0.55 8.28 7.97 3ifpH1 THR 126 HA 0.30 0.15 0.32 -0.75 4.39 4.41 3ifpH1 THR 126 HB 0.08 -0.04 0.06 -0.04 4.32 4.37 3ifpH1 THR 126 HG23 0.06 0.03 -0.11 -0.04 1.22 1.16 3ifpH1 THR 127 H 0.32 0.73 0.42 -0.55 8.28 9.21 3ifpH1 THR 127 HA 0.13 0.15 0.86 -0.75 4.39 4.78 3ifpH1 THR 127 HB 0.20 -0.19 -0.03 -0.04 4.32 4.26 3ifpH1 THR 127 HG23 0.10 0.04 -0.06 -0.04 1.22 1.26 3ifpH1 PRO 128 HA 0.30 0.06 0.65 -0.51 4.44 4.94 3ifpH1 PRO 128 HB2 0.05 0.11 -0.07 -0.04 2.28 2.34 3ifpH1 PRO 128 HB3 0.10 0.00 0.04 -0.04 2.02 2.12 3ifpH1 PRO 128 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 3ifpH1 PRO 128 HG3 0.07 0.05 0.03 -0.04 2.03 2.14 3ifpH1 PRO 128 HD2 0.08 0.11 0.24 -0.04 3.68 4.07 3ifpH1 PRO 128 HD3 0.10 0.14 0.26 -0.04 3.65 4.11 3ifpH1 PRO 129 HA 0.08 0.34 0.17 -0.51 4.44 4.51 3ifpH1 PRO 129 HB2 -0.16 -0.05 -0.27 -0.04 2.28 1.76 3ifpH1 PRO 129 HB3 -0.20 -0.01 -0.19 -0.04 2.02 1.58 3ifpH1 PRO 129 HG2 -0.29 -0.05 -0.15 -0.04 2.03 1.50 3ifpH1 PRO 129 HG3 -0.71 0.05 -0.11 -0.04 2.03 1.22 3ifpH1 PRO 129 HD2 -0.03 0.07 0.04 -0.04 3.68 3.72 3ifpH1 PRO 129 HD3 0.01 0.11 0.19 -0.04 3.65 3.92 3ifpH1 SER 130 H -0.00 0.66 0.32 -0.55 8.46 8.89 3ifpH1 SER 130 HA -0.18 0.13 0.80 -0.75 4.49 4.49 3ifpH1 SER 130 HB2 -0.01 0.01 0.20 -0.04 3.95 4.11 3ifpH1 SER 130 HB3 -0.47 -0.03 0.00 -0.04 3.93 3.38 3ifpH1 VAL 131 H -0.33 0.20 0.05 -0.55 8.24 7.60 3ifpH1 VAL 131 HA -0.25 0.34 1.13 -0.75 4.13 4.61 3ifpH1 VAL 131 HB -0.16 0.00 -0.02 -0.04 2.12 1.90 3ifpH1 VAL 131 HG13 -0.12 -0.01 -0.27 -0.04 0.97 0.52 3ifpH1 VAL 131 HG23 -0.15 -0.00 -0.26 -0.04 0.95 0.50 3ifpH1 TYR 132 H -0.02 0.56 0.29 -0.55 8.29 8.56 3ifpH1 TYR 132 HA 0.02 0.25 1.00 -0.75 4.56 5.08 3ifpH1 TYR 132 HB2 0.03 -0.08 0.10 -0.04 3.06 3.07 3ifpH1 TYR 132 HB3 0.03 0.07 -0.03 -0.04 2.98 3.00 3ifpH1 TYR 132 HD2 0.03 0.03 -0.07 -0.04 7.15 7.09 3ifpH1 TYR 132 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.76 3ifpH1 PRO 133 HA 0.11 0.06 0.62 -0.51 4.44 4.73 3ifpH1 PRO 133 HB2 0.12 0.03 -0.04 -0.04 2.28 2.36 3ifpH1 PRO 133 HB3 0.10 0.02 -0.12 -0.04 2.02 1.98 3ifpH1 PRO 133 HG2 0.11 0.03 0.18 -0.04 2.03 2.31 3ifpH1 PRO 133 HG3 0.09 0.06 0.11 -0.04 2.03 2.25 3ifpH1 PRO 133 HD2 0.20 0.10 0.29 -0.04 3.68 4.23 3ifpH1 PRO 133 HD3 0.08 0.18 0.14 -0.04 3.65 4.01 3ifpH1 LEU 134 H 0.14 0.55 0.21 -0.55 8.37 8.73 3ifpH1 LEU 134 HA 0.08 0.19 0.88 -0.75 4.35 4.74 3ifpH1 LEU 134 HB2 0.09 -0.17 0.04 -0.04 1.64 1.56 3ifpH1 LEU 134 HB3 0.06 0.04 -0.05 -0.04 1.64 1.65 3ifpH1 LEU 134 HG 0.13 0.03 -0.24 -0.04 1.64 1.51 3ifpH1 LEU 134 HD13 0.10 -0.03 -0.19 -0.04 0.93 0.76 3ifpH1 LEU 134 HD23 0.09 0.04 -0.31 -0.04 0.89 0.67 3ifpH1 ALA 135 H 0.08 0.25 0.03 -0.55 8.40 8.21 3ifpH1 ALA 135 HA -0.01 0.10 0.78 -0.75 4.34 4.45 3ifpH1 ALA 135 HB3 0.19 -0.00 -0.06 -0.04 1.41 1.49 3ifpH1 PRO 136 HA 0.02 0.05 0.19 -0.51 4.44 4.19 3ifpH1 PRO 136 HB2 0.10 0.02 -0.06 -0.04 2.28 2.30 3ifpH1 PRO 136 HB3 0.03 -0.03 0.12 -0.04 2.02 2.10 3ifpH1 PRO 136 HG2 0.10 -0.00 0.00 -0.04 2.03 2.09 3ifpH1 PRO 136 HG3 -0.10 0.18 0.05 -0.04 2.03 2.11 3ifpH1 PRO 136 HD2 0.28 0.05 0.08 -0.04 3.68 4.04 3ifpH1 PRO 136 HD3 -0.13 0.14 0.20 -0.04 3.65 3.83 3ifpH1 GLY 137 H 0.03 0.07 0.11 -0.55 8.43 8.09 3ifpH1 GLY 137 HA2 0.03 0.02 0.37 -0.51 4.01 3.92 3ifpH1 GLY 137 HA3 0.03 -0.02 0.32 -0.51 4.01 3.83 3ifpH1 SER 138 H 0.03 0.13 0.17 -0.55 8.46 8.26 3ifpH1 SER 138 HA 0.04 0.12 0.41 -0.75 4.49 4.32 3ifpH1 SER 138 HB2 0.02 -0.04 -0.01 -0.04 3.95 3.89 3ifpH1 SER 138 HB3 0.02 -0.01 0.09 -0.04 3.93 4.00 3ifpH1 ALA 139 H 0.03 -0.02 -0.58 -0.55 8.40 7.28 3ifpH1 ALA 139 HA 0.03 0.03 0.44 -0.75 4.34 4.09 3ifpH1 ALA 139 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 3ifpH1 ALA 140 H 0.05 0.16 0.11 -0.55 8.40 8.16 3ifpH1 ALA 140 HA 0.03 0.18 0.87 -0.75 4.34 4.67 3ifpH1 ALA 140 HB3 0.04 -0.03 0.08 -0.04 1.41 1.46 3ifpH1 GLN 141 H 0.02 0.13 0.17 -0.55 8.47 8.25 3ifpH1 GLN 141 HA 0.02 0.13 0.70 -0.75 4.36 4.46 3ifpH1 GLN 141 HB2 0.02 -0.02 0.17 -0.04 2.15 2.27 3ifpH1 GLN 141 HB3 0.02 0.02 -0.04 -0.04 2.02 1.97 3ifpH1 GLN 141 HG2 0.01 0.02 -0.01 -0.04 2.40 2.38 3ifpH1 GLN 141 HG3 0.01 0.03 -0.12 -0.04 2.39 2.27 3ifpH1 GLN 141 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.93 3ifpH1 GLN 141 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 3ifpH1 THR 142 H 0.02 0.19 0.19 -0.55 8.28 8.13 3ifpH1 THR 142 HA 0.04 0.12 0.62 -0.75 4.39 4.42 3ifpH1 THR 142 HB 0.05 0.05 -0.02 -0.04 4.32 4.35 3ifpH1 THR 142 HG23 0.02 0.00 0.14 -0.04 1.22 1.34 3ifpH1 ASN 143 H 0.02 0.05 -0.01 -0.55 8.53 8.04 3ifpH1 ASN 143 HA 0.03 0.31 0.57 -0.75 4.76 4.92 3ifpH1 ASN 143 HB2 0.05 -0.05 0.05 -0.04 2.88 2.88 3ifpH1 ASN 143 HB3 0.04 -0.10 0.00 -0.04 2.79 2.69 3ifpH1 ASN 143 HD21 0.13 -0.01 -0.05 -0.04 7.03 7.06 3ifpH1 ASN 143 HD22 0.12 0.03 -0.05 -0.04 7.74 7.79 3ifpH1 SER 144 H 0.02 0.15 0.07 -0.55 8.46 8.16 3ifpH1 SER 144 HA 0.01 0.01 0.44 -0.75 4.49 4.19 3ifpH1 SER 144 HB2 0.01 -0.03 0.05 -0.04 3.95 3.94 3ifpH1 SER 144 HB3 0.01 0.22 0.63 -0.04 3.93 4.76 3ifpH1 MET 145 H 0.01 0.46 -0.12 -0.55 8.47 8.27 3ifpH1 MET 145 HA 0.00 0.11 0.86 -0.75 4.52 4.74 3ifpH1 MET 145 HB2 -0.00 -0.00 0.03 -0.04 2.15 2.13 3ifpH1 MET 145 HB3 -0.02 0.04 -0.12 -0.04 2.03 1.90 3ifpH1 MET 145 HG2 -0.01 -0.03 -0.13 -0.04 2.63 2.43 3ifpH1 MET 145 HG3 -0.02 0.01 -0.07 -0.04 2.56 2.44 3ifpH1 MET 145 HE3 -0.03 0.00 -0.15 -0.04 2.10 1.88 3ifpH1 VAL 146 H -0.02 0.61 0.25 -0.55 8.24 8.53 3ifpH1 VAL 146 HA -0.01 0.16 0.81 -0.75 4.13 4.34 3ifpH1 VAL 146 HB 0.10 -0.04 -0.14 -0.04 2.12 2.01 3ifpH1 VAL 146 HG13 0.03 0.04 -0.15 -0.04 0.97 0.84 3ifpH1 VAL 146 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 3ifpH1 THR 147 H -0.08 0.18 0.12 -0.55 8.28 7.95 3ifpH1 THR 147 HA -0.19 0.33 1.32 -0.75 4.39 5.10 3ifpH1 THR 147 HB -0.06 -0.06 0.12 -0.04 4.32 4.28 3ifpH1 THR 147 HG23 -0.06 0.03 -0.14 -0.04 1.22 1.00 3ifpH1 LEU 148 H -0.36 0.54 0.34 -0.55 8.37 8.34 3ifpH1 LEU 148 HA -0.25 0.21 0.86 -0.75 4.35 4.42 3ifpH1 LEU 148 HB2 -0.59 -0.06 0.03 -0.04 1.64 0.98 3ifpH1 LEU 148 HB3 -0.31 0.07 0.11 -0.04 1.64 1.47 3ifpH1 LEU 148 HG -0.75 -0.06 -0.18 -0.04 1.64 0.61 3ifpH1 LEU 148 HD13 -1.12 -0.01 -0.07 -0.04 0.93 -0.31 3ifpH1 LEU 148 HD23 -1.39 0.02 -0.06 -0.04 0.89 -0.58 3ifpH1 GLY 149 H 0.02 0.63 0.38 -0.55 8.43 8.91 3ifpH1 GLY 149 HA2 0.21 0.30 1.10 -0.51 4.01 5.11 3ifpH1 GLY 149 HA3 0.12 -0.04 0.34 -0.51 4.01 3.92 3ifpH1 CYS 150 H 0.25 0.35 0.29 -0.55 8.50 8.84 3ifpH1 CYS 150 HA 0.13 0.17 0.83 -0.75 4.58 4.96 3ifpH1 CYS 150 HB2 0.06 0.06 -0.13 -0.04 2.97 2.92 3ifpH1 CYS 150 HB3 0.02 -0.03 0.02 -0.04 2.97 2.94 3ifpH1 LEU 151 H 0.11 0.67 0.31 -0.55 8.37 8.92 3ifpH1 LEU 151 HA 0.11 0.13 0.96 -0.75 4.35 4.80 3ifpH1 LEU 151 HB2 0.12 -0.03 -0.04 -0.04 1.64 1.66 3ifpH1 LEU 151 HB3 0.20 0.03 0.16 -0.04 1.64 1.99 3ifpH1 LEU 151 HG 0.27 -0.01 -0.20 -0.04 1.64 1.67 3ifpH1 LEU 151 HD13 0.11 0.02 -0.15 -0.04 0.93 0.87 3ifpH1 LEU 151 HD23 0.09 -0.00 -0.08 -0.04 0.89 0.85 3ifpH1 VAL 152 H 0.09 0.85 0.42 -0.55 8.24 9.05 3ifpH1 VAL 152 HA -0.03 0.27 1.04 -0.75 4.13 4.65 3ifpH1 VAL 152 HB 0.04 -0.01 0.14 -0.04 2.12 2.25 3ifpH1 VAL 152 HG13 -0.17 -0.01 -0.23 -0.04 0.97 0.51 3ifpH1 VAL 152 HG23 -0.09 -0.02 -0.24 -0.04 0.95 0.55 3ifpH1 LYS 153 H 0.04 0.73 0.30 -0.55 8.42 8.93 3ifpH1 LYS 153 HA 0.15 0.11 0.89 -0.75 4.32 4.72 3ifpH1 LYS 153 HB2 0.21 -0.04 -0.12 -0.04 1.87 1.88 3ifpH1 LYS 153 HB3 0.21 0.02 0.06 -0.04 1.79 2.04 3ifpH1 LYS 153 HG2 0.09 -0.00 0.01 -0.04 1.46 1.52 3ifpH1 LYS 153 HG3 0.10 -0.03 -0.04 -0.04 1.46 1.46 3ifpH1 LYS 153 HD2 0.17 -0.01 -0.06 -0.04 1.69 1.75 3ifpH1 LYS 153 HD3 0.14 0.02 -0.08 -0.04 1.68 1.72 3ifpH1 LYS 153 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 3ifpH1 LYS 153 HE3 0.05 0.00 -0.03 -0.04 2.99 2.97 3ifpH1 GLY 154 H 0.07 0.13 0.12 -0.55 8.43 8.21 3ifpH1 GLY 154 HA2 -0.00 -0.05 0.28 -0.51 4.01 3.72 3ifpH1 GLY 154 HA3 0.06 -0.02 0.25 -0.51 4.01 3.80 3ifpH1 TYR 155 H -0.21 0.25 0.16 -0.55 8.29 7.94 3ifpH1 TYR 155 HA 0.07 0.19 0.39 -0.75 4.56 4.46 3ifpH1 TYR 155 HB2 -0.28 0.16 -0.07 -0.04 3.06 2.82 3ifpH1 TYR 155 HB3 -0.10 0.03 -0.59 -0.04 2.98 2.27 3ifpH1 TYR 155 HD2 -0.14 0.12 -0.50 -0.04 7.15 6.59 3ifpH1 TYR 155 HE2 -0.07 -0.05 -0.26 -0.04 6.85 6.43 3ifpH1 PHE 156 H 0.42 0.70 0.27 -0.55 8.34 9.18 3ifpH1 PHE 156 HA 0.25 -0.05 0.48 -0.75 4.62 4.54 3ifpH1 PHE 156 HB2 0.07 0.04 -0.25 -0.04 3.15 2.97 3ifpH1 PHE 156 HB3 0.11 0.15 -0.17 -0.04 3.06 3.11 3ifpH1 PHE 156 HD2 0.13 0.04 -0.26 -0.04 7.28 7.15 3ifpH1 PHE 156 HE2 0.13 0.00 -0.10 -0.04 7.38 7.37 3ifpH1 PHE 156 HZ 0.08 -0.02 -0.11 -0.04 7.32 7.23 3ifpH1 PRO 157 HA -1.31 0.05 0.30 -0.51 4.44 2.96 3ifpH1 PRO 157 HB2 -0.34 0.23 0.13 -0.04 2.28 2.26 3ifpH1 PRO 157 HB3 -1.04 -0.02 0.09 -0.04 2.02 1.02 3ifpH1 PRO 157 HG2 -0.13 0.08 0.04 -0.04 2.03 1.98 3ifpH1 PRO 157 HG3 -0.15 0.03 -0.03 -0.04 2.03 1.84 3ifpH1 PRO 157 HD2 -0.02 0.04 0.15 -0.04 3.68 3.82 3ifpH1 PRO 157 HD3 0.08 0.12 0.27 -0.04 3.65 4.07 3ifpH1 GLU 158 H -0.36 0.07 0.09 -0.55 8.60 7.84 3ifpH1 GLU 158 HA 0.05 0.10 0.66 -0.75 4.29 4.35 3ifpH1 GLU 158 HB2 -0.22 0.01 0.00 -0.04 2.09 1.85 3ifpH1 GLU 158 HB3 -0.15 -0.01 0.10 -0.04 1.99 1.89 3ifpH1 GLU 158 HG2 -0.84 0.01 -0.09 -0.04 2.34 1.37 3ifpH1 GLU 158 HG3 -0.87 -0.01 -0.00 -0.04 2.34 1.42 3ifpH1 PRO 159 HA 0.00 -0.02 0.37 -0.51 4.44 4.28 3ifpH1 PRO 159 HB2 -0.02 0.19 -0.01 -0.04 2.28 2.40 3ifpH1 PRO 159 HB3 -0.03 -0.00 0.12 -0.04 2.02 2.06 3ifpH1 PRO 159 HG2 -0.02 0.05 0.01 -0.04 2.03 2.03 3ifpH1 PRO 159 HG3 -0.04 0.01 -0.06 -0.04 2.03 1.89 3ifpH1 PRO 159 HD2 -0.01 0.04 0.26 -0.04 3.68 3.92 3ifpH1 PRO 159 HD3 -0.04 0.19 0.22 -0.04 3.65 3.99 3ifpH1 VAL 160 H -0.06 0.11 0.15 -0.55 8.24 7.89 3ifpH1 VAL 160 HA -0.06 0.33 0.82 -0.75 4.13 4.46 3ifpH1 VAL 160 HB -0.26 -0.05 -0.01 -0.04 2.12 1.76 3ifpH1 VAL 160 HG13 -0.89 -0.01 -0.17 -0.04 0.97 -0.14 3ifpH1 VAL 160 HG23 -0.23 -0.03 -0.21 -0.04 0.95 0.44 3ifpH1 THR 161 H -0.10 0.43 0.25 -0.55 8.28 8.31 3ifpH1 THR 161 HA -0.06 0.14 0.84 -0.75 4.39 4.55 3ifpH1 THR 161 HB -0.05 0.04 0.00 -0.04 4.32 4.27 3ifpH1 THR 161 HG23 -0.04 0.02 -0.24 -0.04 1.22 0.93 3ifpH1 VAL 162 H -0.09 0.18 0.05 -0.55 8.24 7.84 3ifpH1 VAL 162 HA -0.20 0.26 0.83 -0.75 4.13 4.26 3ifpH1 VAL 162 HB -0.12 0.00 0.00 -0.04 2.12 1.97 3ifpH1 VAL 162 HG13 -0.46 -0.02 -0.31 -0.04 0.97 0.14 3ifpH1 VAL 162 HG23 -0.17 -0.01 -0.22 -0.04 0.95 0.51 3ifpH1 THR 163 H -0.23 0.46 0.25 -0.55 8.28 8.21 3ifpH1 THR 163 HA -0.06 0.23 0.73 -0.75 4.39 4.54 3ifpH1 THR 163 HB -0.01 -0.02 -0.04 -0.04 4.32 4.21 3ifpH1 THR 163 HG23 -0.04 0.03 -0.24 -0.04 1.22 0.93 3ifpH1 TRP 164 H 0.18 0.35 0.10 -0.55 7.97 8.05 3ifpH1 TRP 164 HA -0.02 0.28 1.03 -0.75 4.62 5.15 3ifpH1 TRP 164 HB2 -0.03 0.31 0.09 -0.04 3.23 3.55 3ifpH1 TRP 164 HB3 -0.03 -0.06 -0.05 -0.04 3.23 3.06 3ifpH1 TRP 164 HD1 -0.05 0.05 -0.22 -0.04 7.22 6.96 3ifpH1 TRP 164 HE1 -0.04 0.03 -0.35 -0.04 10.20 9.80 3ifpH1 TRP 164 HE3 -0.03 -0.07 -0.20 -0.04 7.59 7.26 3ifpH1 TRP 164 HZ2 -0.02 0.18 -0.35 -0.04 7.44 7.21 3ifpH1 TRP 164 HZ3 -0.05 -0.02 -0.28 -0.04 7.13 6.74 3ifpH1 TRP 164 HH2 -0.05 0.13 -0.37 -0.04 7.19 6.86 3ifpH1 ASN 165 H 0.25 0.65 0.33 -0.55 8.53 9.21 3ifpH1 ASN 165 HA 0.10 0.06 0.35 -0.75 4.76 4.52 3ifpH1 ASN 165 HB2 0.13 -0.08 0.02 -0.04 2.88 2.91 3ifpH1 ASN 165 HB3 0.09 0.04 0.27 -0.04 2.79 3.15 3ifpH1 ASN 165 HD21 0.14 0.25 0.21 -0.04 7.03 7.58 3ifpH1 ASN 165 HD22 0.10 -0.04 0.03 -0.04 7.74 7.79 3ifpH1 SER 166 H 0.02 0.16 -0.41 -0.55 8.46 7.68 3ifpH1 SER 166 HA -0.01 0.05 0.14 -0.75 4.49 3.91 3ifpH1 SER 166 HB2 0.02 0.10 -0.12 -0.04 3.95 3.91 3ifpH1 SER 166 HB3 0.00 0.03 0.05 -0.04 3.93 3.98 3ifpH1 GLY 167 H 0.06 0.41 -0.70 -0.55 8.43 7.65 3ifpH1 GLY 167 HA2 0.04 -0.04 0.23 -0.51 4.01 3.73 3ifpH1 GLY 167 HA3 0.02 0.18 0.78 -0.51 4.01 4.48 3ifpH1 SER 168 H 0.05 0.52 -0.07 -0.55 8.46 8.40 3ifpH1 SER 168 HA 0.03 0.03 0.41 -0.75 4.49 4.20 3ifpH1 SER 168 HB2 0.05 0.22 0.26 -0.04 3.95 4.44 3ifpH1 SER 168 HB3 0.04 -0.06 -0.01 -0.04 3.93 3.86 3ifpH1 LEU 169 H 0.09 0.17 -0.05 -0.55 8.37 8.03 3ifpH1 LEU 169 HA 0.02 0.01 0.57 -0.75 4.35 4.19 3ifpH1 LEU 169 HB2 0.08 -0.02 -0.01 -0.04 1.64 1.65 3ifpH1 LEU 169 HB3 0.17 -0.08 -0.07 -0.04 1.64 1.62 3ifpH1 LEU 169 HG -0.14 0.03 -0.17 -0.04 1.64 1.32 3ifpH1 LEU 169 HD13 -0.05 -0.02 0.05 -0.04 0.93 0.87 3ifpH1 LEU 169 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 3ifpH1 SER 170 H -0.00 0.05 0.28 -0.55 8.46 8.24 3ifpH1 SER 170 HA 0.05 0.19 0.93 -0.75 4.49 4.90 3ifpH1 SER 170 HB2 0.00 -0.06 0.10 -0.04 3.95 3.95 3ifpH1 SER 170 HB3 0.02 0.18 -0.10 -0.04 3.93 3.99 3ifpH1 SER 171 H -0.04 -0.01 0.19 -0.55 8.46 8.05 3ifpH1 SER 171 HA -0.07 0.16 0.89 -0.75 4.49 4.71 3ifpH1 SER 171 HB2 -0.05 -0.01 0.17 -0.04 3.95 4.02 3ifpH1 SER 171 HB3 -0.06 0.03 0.03 -0.04 3.93 3.89 3ifpH1 GLY 172 H -0.13 0.18 0.21 -0.55 8.43 8.14 3ifpH1 GLY 172 HA2 -0.14 0.01 0.32 -0.51 4.01 3.69 3ifpH1 GLY 172 HA3 -0.14 0.22 0.73 -0.51 4.01 4.30 3ifpH1 VAL 173 H -0.19 0.09 -0.10 -0.55 8.24 7.49 3ifpH1 VAL 173 HA -0.19 0.38 0.84 -0.75 4.13 4.40 3ifpH1 VAL 173 HB -0.06 0.07 0.01 -0.04 2.12 2.10 3ifpH1 VAL 173 HG13 0.18 -0.01 -0.26 -0.04 0.97 0.85 3ifpH1 VAL 173 HG23 -0.16 0.00 -0.39 -0.04 0.95 0.36 3ifpH1 HIS 174 H -0.03 0.64 0.28 -0.55 8.41 8.76 3ifpH1 HIS 174 HA -0.20 0.16 0.84 -0.75 4.63 4.67 3ifpH1 HIS 174 HB2 -0.18 -0.07 0.16 -0.04 3.26 3.13 3ifpH1 HIS 174 HB3 -0.71 0.01 -0.02 -0.04 3.20 2.44 3ifpH1 HIS 174 HD2 -0.02 0.01 -0.16 -0.04 6.97 6.76 3ifpH1 HIS 174 HE1 -0.02 -0.01 -0.03 -0.04 7.75 7.65 3ifpH1 THR 175 H -0.17 0.24 0.07 -0.55 8.28 7.87 3ifpH1 THR 175 HA -0.12 0.25 1.18 -0.75 4.39 4.95 3ifpH1 THR 175 HB -0.04 -0.01 0.14 -0.04 4.32 4.37 3ifpH1 THR 175 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 3ifpH1 PHE 176 H 0.05 0.49 0.28 -0.55 8.34 8.61 3ifpH1 PHE 176 HA 0.06 0.09 0.42 -0.75 4.62 4.44 3ifpH1 PHE 176 HB2 0.06 -0.07 0.16 -0.04 3.15 3.25 3ifpH1 PHE 176 HB3 0.04 0.06 0.10 -0.04 3.06 3.22 3ifpH1 PHE 176 HD2 0.05 0.09 0.00 -0.04 7.28 7.38 3ifpH1 PHE 176 HE2 -0.01 -0.03 -0.07 -0.04 7.38 7.23 3ifpH1 PHE 176 HZ -0.04 -0.01 -0.05 -0.04 7.32 7.18 3ifpH1 PRO 177 HA 0.08 0.00 0.45 -0.51 4.44 4.47 3ifpH1 PRO 177 HB2 0.10 0.05 0.01 -0.04 2.28 2.39 3ifpH1 PRO 177 HB3 0.07 0.01 0.13 -0.04 2.02 2.20 3ifpH1 PRO 177 HG2 0.10 0.02 0.10 -0.04 2.03 2.21 3ifpH1 PRO 177 HG3 0.08 0.05 0.13 -0.04 2.03 2.24 3ifpH1 PRO 177 HD2 0.24 0.06 0.21 -0.04 3.68 4.15 3ifpH1 PRO 177 HD3 0.14 0.15 0.25 -0.04 3.65 4.15 3ifpH1 ALA 178 H 0.08 0.03 0.18 -0.55 8.40 8.14 3ifpH1 ALA 178 HA 0.14 0.30 0.68 -0.75 4.34 4.71 3ifpH1 ALA 178 HB3 0.12 -0.04 0.01 -0.04 1.41 1.46 3ifpH1 VAL 179 H 0.13 0.50 0.38 -0.55 8.24 8.70 3ifpH1 VAL 179 HA 0.13 0.17 0.79 -0.75 4.13 4.47 3ifpH1 VAL 179 HB 0.04 -0.04 0.11 -0.04 2.12 2.19 3ifpH1 VAL 179 HG13 0.07 0.05 -0.22 -0.04 0.97 0.83 3ifpH1 VAL 179 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 3ifpH1 LEU 180 H -0.01 0.17 0.11 -0.55 8.37 8.09 3ifpH1 LEU 180 HA -0.27 0.19 0.48 -0.75 4.35 4.00 3ifpH1 LEU 180 HB2 -0.09 -0.01 0.11 -0.04 1.64 1.61 3ifpH1 LEU 180 HB3 -0.17 -0.01 -0.20 -0.04 1.64 1.22 3ifpH1 LEU 180 HG -0.39 -0.05 -0.18 -0.04 1.64 0.98 3ifpH1 LEU 180 HD13 -0.09 0.02 -0.05 -0.04 0.93 0.77 3ifpH1 LEU 180 HD23 -0.81 0.01 -0.47 -0.04 0.89 -0.43 3ifpH1 GLN 181 H -0.13 0.82 0.19 -0.55 8.47 8.81 3ifpH1 GLN 181 HA -0.05 0.16 0.82 -0.75 4.36 4.53 3ifpH1 GLN 181 HB2 -0.04 0.08 0.25 -0.04 2.15 2.39 3ifpH1 GLN 181 HB3 -0.03 -0.04 0.18 -0.04 2.02 2.09 3ifpH1 GLN 181 HG2 -0.01 -0.01 0.02 -0.04 2.40 2.36 3ifpH1 GLN 181 HG3 -0.02 0.03 -0.11 -0.04 2.39 2.25 3ifpH1 GLN 181 HE21 0.03 -0.06 0.00 -0.04 6.97 6.91 3ifpH1 GLN 181 HE22 -0.01 0.06 0.03 -0.04 7.69 7.73 3ifpH1 SER 182 H -0.08 0.27 -0.27 -0.55 8.46 7.84 3ifpH1 SER 182 HA -0.06 0.05 0.31 -0.75 4.49 4.03 3ifpH1 SER 182 HB2 -0.07 -0.15 0.62 -0.04 3.95 4.31 3ifpH1 SER 182 HB3 -0.06 0.01 0.12 -0.04 3.93 3.95 3ifpH1 ASP 183 H -0.10 0.25 0.22 -0.55 8.40 8.22 3ifpH1 ASP 183 HA -0.16 0.15 0.81 -0.75 4.63 4.67 3ifpH1 ASP 183 HB2 -0.11 0.05 0.11 -0.04 2.71 2.71 3ifpH1 ASP 183 HB3 -0.20 -0.00 0.02 -0.04 2.70 2.48 3ifpH1 LEU 184 H -0.13 0.20 -0.18 -0.55 8.37 7.71 3ifpH1 LEU 184 HA -0.06 0.29 0.48 -0.75 4.35 4.31 3ifpH1 LEU 184 HB2 -0.06 0.05 0.12 -0.04 1.64 1.71 3ifpH1 LEU 184 HB3 -0.04 -0.07 -0.02 -0.04 1.64 1.47 3ifpH1 LEU 184 HG -0.05 -0.13 -0.05 -0.04 1.64 1.37 3ifpH1 LEU 184 HD13 0.02 0.04 -0.17 -0.04 0.93 0.78 3ifpH1 LEU 184 HD23 0.01 0.03 -0.46 -0.04 0.89 0.43 3ifpH1 TYR 185 H -0.17 0.63 0.30 -0.55 8.29 8.50 3ifpH1 TYR 185 HA -0.18 0.23 0.55 -0.75 4.56 4.40 3ifpH1 TYR 185 HB2 -1.11 0.10 -0.02 -0.04 3.06 1.98 3ifpH1 TYR 185 HB3 -0.43 -0.05 -0.07 -0.04 2.98 2.38 3ifpH1 TYR 185 HD2 -0.07 0.06 -0.16 -0.04 7.15 6.94 3ifpH1 TYR 185 HE2 0.06 0.00 -0.09 -0.04 6.85 6.79 3ifpH1 THR 186 H 0.06 0.37 0.36 -0.55 8.28 8.52 3ifpH1 THR 186 HA 0.23 0.24 0.76 -0.75 4.39 4.87 3ifpH1 THR 186 HB 0.05 -0.21 0.02 -0.04 4.32 4.14 3ifpH1 THR 186 HG23 0.03 0.02 0.00 -0.04 1.22 1.23 3ifpH1 LEU 187 H 0.23 0.59 0.36 -0.55 8.37 9.00 3ifpH1 LEU 187 HA 0.15 0.19 0.73 -0.75 4.35 4.67 3ifpH1 LEU 187 HB2 0.16 0.24 0.09 -0.04 1.64 2.09 3ifpH1 LEU 187 HB3 0.17 -0.07 -0.19 -0.04 1.64 1.51 3ifpH1 LEU 187 HG 0.15 -0.05 -0.07 -0.04 1.64 1.64 3ifpH1 LEU 187 HD13 0.05 -0.01 -0.48 -0.04 0.93 0.45 3ifpH1 LEU 187 HD23 0.08 -0.00 -0.12 -0.04 0.89 0.80 3ifpH1 SER 188 H 0.25 0.31 0.26 -0.55 8.46 8.73 3ifpH1 SER 188 HA 0.15 0.23 1.07 -0.75 4.49 5.19 3ifpH1 SER 188 HB2 0.21 0.02 0.00 -0.04 3.95 4.14 3ifpH1 SER 188 HB3 0.14 -0.01 -0.06 -0.04 3.93 3.96 3ifpH1 SER 189 H 0.21 0.61 0.39 -0.55 8.46 9.12 3ifpH1 SER 189 HA 0.19 0.33 1.16 -0.75 4.49 5.41 3ifpH1 SER 189 HB2 0.12 -0.04 -0.09 -0.04 3.95 3.90 3ifpH1 SER 189 HB3 0.22 -0.08 0.02 -0.04 3.93 4.05 3ifpH1 SER 190 H 0.20 0.48 0.35 -0.55 8.46 8.94 3ifpH1 SER 190 HA 0.12 0.25 1.08 -0.75 4.49 5.19 3ifpH1 SER 190 HB2 0.15 -0.00 0.10 -0.04 3.95 4.15 3ifpH1 SER 190 HB3 0.26 -0.04 0.17 -0.04 3.93 4.29 3ifpH1 VAL 191 H -0.29 0.76 0.36 -0.55 8.24 8.52 3ifpH1 VAL 191 HA -0.39 0.32 0.64 -0.75 4.13 3.95 3ifpH1 VAL 191 HB -1.98 -0.02 -0.32 -0.04 2.12 -0.24 3ifpH1 VAL 191 HG13 -1.27 -0.01 -0.20 -0.04 0.97 -0.55 3ifpH1 VAL 191 HG23 -0.71 -0.01 -0.21 -0.04 0.95 -0.02 3ifpH1 THR 192 H -0.27 0.28 0.18 -0.55 8.28 7.93 3ifpH1 THR 192 HA -0.21 0.29 1.20 -0.75 4.39 4.92 3ifpH1 THR 192 HB -0.09 -0.05 0.09 -0.04 4.32 4.22 3ifpH1 THR 192 HG23 -0.07 0.00 -0.11 -0.04 1.22 1.00 3ifpH1 VAL 193 H -0.12 0.52 0.36 -0.55 8.24 8.45 3ifpH1 VAL 193 HA -0.06 0.15 0.81 -0.75 4.13 4.28 3ifpH1 VAL 193 HB -0.02 0.01 0.06 -0.04 2.12 2.13 3ifpH1 VAL 193 HG13 -0.17 -0.00 -0.36 -0.04 0.97 0.40 3ifpH1 VAL 193 HG23 -0.05 0.04 -0.21 -0.04 0.95 0.69 3ifpH1 PRO 194 HA 0.01 0.21 0.68 -0.51 4.44 4.83 3ifpH1 PRO 194 HB2 0.03 -0.18 0.13 -0.04 2.28 2.21 3ifpH1 PRO 194 HB3 0.01 0.12 0.18 -0.04 2.02 2.30 3ifpH1 PRO 194 HG2 0.01 0.06 0.12 -0.04 2.03 2.18 3ifpH1 PRO 194 HG3 -0.00 0.09 0.12 -0.04 2.03 2.20 3ifpH1 PRO 194 HD2 0.01 0.10 0.24 -0.04 3.68 3.99 3ifpH1 PRO 194 HD3 -0.02 0.18 0.25 -0.04 3.65 4.02 3ifpH1 SER 195 H 0.04 0.42 0.10 -0.55 8.46 8.47 3ifpH1 SER 195 HA 0.14 0.20 0.38 -0.75 4.49 4.45 3ifpH1 SER 195 HB2 0.07 0.04 0.06 -0.04 3.95 4.08 3ifpH1 SER 195 HB3 0.09 0.06 -0.13 -0.04 3.93 3.91 3ifpH1 SER 196 H 0.05 -0.08 -0.85 -0.55 8.46 7.04 3ifpH1 SER 196 HA 0.02 0.19 0.76 -0.75 4.49 4.71 3ifpH1 SER 196 HB2 0.02 0.03 0.01 -0.04 3.95 3.96 3ifpH1 SER 196 HB3 0.02 -0.01 0.01 -0.04 3.93 3.91 3ifpH1 THR 197 H 0.07 0.39 -0.02 -0.55 8.28 8.17 3ifpH1 THR 197 HA 0.05 0.10 0.51 -0.75 4.39 4.30 3ifpH1 THR 197 HB 0.06 -0.00 0.08 -0.04 4.32 4.42 3ifpH1 THR 197 HG23 0.03 -0.03 0.04 -0.04 1.22 1.21 3ifpH1 TRP 198 H 0.20 0.25 -0.23 -0.55 7.97 7.65 3ifpH1 TRP 198 HA 0.00 0.12 0.52 -0.75 4.62 4.51 3ifpH1 TRP 198 HB2 -0.02 0.05 -0.23 -0.04 3.23 2.99 3ifpH1 TRP 198 HB3 -0.02 -0.04 -0.09 -0.04 3.23 3.03 3ifpH1 TRP 198 HD1 0.02 0.13 0.10 -0.04 7.22 7.42 3ifpH1 TRP 198 HE1 0.05 0.03 0.09 -0.04 10.20 10.32 3ifpH1 TRP 198 HE3 -0.01 -0.05 -0.37 -0.04 7.59 7.13 3ifpH1 TRP 198 HZ2 0.04 0.38 -0.03 -0.04 7.44 7.79 3ifpH1 TRP 198 HZ3 0.01 -0.05 -0.09 -0.04 7.13 6.96 3ifpH1 TRP 198 HH2 0.02 -0.06 -0.06 -0.04 7.19 7.04 3ifpH1 PRO 199 HA -2.01 0.12 0.25 -0.51 4.44 2.30 3ifpH1 PRO 199 HB2 -0.58 0.04 -0.13 -0.04 2.28 1.57 3ifpH1 PRO 199 HB3 -1.31 0.05 0.05 -0.04 2.02 0.77 3ifpH1 PRO 199 HG2 -0.51 0.03 0.05 -0.04 2.03 1.56 3ifpH1 PRO 199 HG3 -1.45 0.03 0.01 -0.04 2.03 0.58 3ifpH1 PRO 199 HD2 -0.28 0.03 0.15 -0.04 3.68 3.55 3ifpH1 PRO 199 HD3 -0.21 0.22 0.56 -0.04 3.65 4.18 3ifpH1 SER 200 H -0.19 0.18 -0.26 -0.55 8.46 7.65 3ifpH1 SER 200 HA -0.12 -0.00 0.28 -0.75 4.49 3.89 3ifpH1 SER 200 HB2 -0.04 -0.01 -0.07 -0.04 3.95 3.79 3ifpH1 SER 200 HB3 -0.06 -0.03 0.02 -0.04 3.93 3.82 3ifpH1 GLU 201 H -0.02 0.22 -0.52 -0.55 8.60 7.74 3ifpH1 GLU 201 HA 0.01 0.08 0.95 -0.75 4.29 4.58 3ifpH1 GLU 201 HB2 0.07 0.43 0.20 -0.04 2.09 2.75 3ifpH1 GLU 201 HB3 0.08 -0.03 -0.05 -0.04 1.99 1.94 3ifpH1 GLU 201 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 3ifpH1 GLU 201 HG3 0.01 -0.04 -0.20 -0.04 2.34 2.08 3ifpH1 THR 202 H 0.06 0.07 0.12 -0.55 8.28 7.98 3ifpH1 THR 202 HA 0.21 0.09 0.26 -0.75 4.39 4.21 3ifpH1 THR 202 HB 0.13 -0.00 -0.01 -0.04 4.32 4.40 3ifpH1 THR 202 HG23 0.03 0.02 0.03 -0.04 1.22 1.25 3ifpH1 VAL 203 H 0.46 0.20 0.22 -0.55 8.24 8.57 3ifpH1 VAL 203 HA 0.20 0.14 0.88 -0.75 4.13 4.60 3ifpH1 VAL 203 HB 0.05 0.02 0.11 -0.04 2.12 2.26 3ifpH1 VAL 203 HG13 0.17 -0.02 -0.17 -0.04 0.97 0.91 3ifpH1 VAL 203 HG23 0.07 0.04 -0.11 -0.04 0.95 0.91 3ifpH1 THR 204 H 0.27 0.10 0.20 -0.55 8.28 8.30 3ifpH1 THR 204 HA 0.17 0.29 0.97 -0.75 4.39 5.06 3ifpH1 THR 204 HB 0.08 -0.07 -0.05 -0.04 4.32 4.25 3ifpH1 THR 204 HG23 -0.00 -0.00 -0.35 -0.04 1.22 0.83 3ifpH1 CYS 205 H -0.07 0.67 0.28 -0.55 8.50 8.83 3ifpH1 CYS 205 HA -0.91 0.18 0.76 -0.75 4.58 3.85 3ifpH1 CYS 205 HB2 -0.98 0.03 -0.04 -0.04 2.97 1.94 3ifpH1 CYS 205 HB3 -0.26 0.09 0.19 -0.04 2.97 2.95 3ifpH1 ASN 206 H -0.42 0.68 0.30 -0.55 8.53 8.55 3ifpH1 ASN 206 HA -0.15 0.35 1.24 -0.75 4.76 5.45 3ifpH1 ASN 206 HB2 -0.12 -0.06 0.17 -0.04 2.88 2.82 3ifpH1 ASN 206 HB3 -0.09 0.07 -0.03 -0.04 2.79 2.69 3ifpH1 ASN 206 HD21 -0.02 -0.07 -0.24 -0.04 7.03 6.66 3ifpH1 ASN 206 HD22 -0.05 0.10 -0.18 -0.04 7.74 7.56 3ifpH1 VAL 207 H -0.16 0.40 0.17 -0.55 8.24 8.10 3ifpH1 VAL 207 HA -0.17 0.19 0.70 -0.75 4.13 4.10 3ifpH1 VAL 207 HB -0.15 0.00 -0.01 -0.04 2.12 1.93 3ifpH1 VAL 207 HG13 -0.21 -0.01 -0.23 -0.04 0.97 0.48 3ifpH1 VAL 207 HG23 -0.19 -0.01 -0.18 -0.04 0.95 0.52 3ifpH1 ALA 208 H -0.11 0.33 0.28 -0.55 8.40 8.35 3ifpH1 ALA 208 HA -0.05 0.21 0.92 -0.75 4.34 4.66 3ifpH1 ALA 208 HB3 -0.05 0.01 0.04 -0.04 1.41 1.36 3ifpH1 HIS 209 H 0.02 0.77 0.13 -0.55 8.41 8.78 3ifpH1 HIS 209 HA -0.12 0.27 0.99 -0.75 4.63 5.01 3ifpH1 HIS 209 HB2 -0.17 -0.03 -0.11 -0.04 3.26 2.91 3ifpH1 HIS 209 HB3 -0.08 -0.04 0.12 -0.04 3.20 3.16 3ifpH1 HIS 209 HD2 -0.10 0.39 0.01 -0.04 6.97 7.23 3ifpH1 HIS 209 HE1 0.14 0.37 -0.01 -0.04 7.75 8.21 3ifpH1 PRO 210 HA -0.07 0.04 0.30 -0.51 4.44 4.20 3ifpH1 PRO 210 HB2 -0.07 0.05 0.05 -0.04 2.28 2.27 3ifpH1 PRO 210 HB3 -0.05 0.02 0.04 -0.04 2.02 1.98 3ifpH1 PRO 210 HG2 -0.03 0.07 0.00 -0.04 2.03 2.03 3ifpH1 PRO 210 HG3 -0.03 0.01 -0.02 -0.04 2.03 1.94 3ifpH1 PRO 210 HD2 0.04 0.41 0.22 -0.04 3.68 4.32 3ifpH1 PRO 210 HD3 -0.01 0.24 -0.17 -0.04 3.65 3.67 3ifpH1 ALA 211 H -0.29 0.21 -0.21 -0.55 8.40 7.57 3ifpH1 ALA 211 HA -0.13 0.05 0.29 -0.75 4.34 3.79 3ifpH1 ALA 211 HB3 -0.24 0.03 0.02 -0.04 1.41 1.17 3ifpH1 SER 212 H -0.74 0.13 -0.25 -0.55 8.46 7.06 3ifpH1 SER 212 HA -0.09 0.13 0.51 -0.75 4.49 4.29 3ifpH1 SER 212 HB2 0.03 0.00 -0.06 -0.04 3.95 3.88 3ifpH1 SER 212 HB3 -0.09 0.05 -0.12 -0.04 3.93 3.72 3ifpH1 SER 213 H -0.14 0.33 -0.60 -0.55 8.46 7.50 3ifpH1 SER 213 HA -0.06 -0.00 0.26 -0.75 4.49 3.94 3ifpH1 SER 213 HB2 -0.03 0.11 -0.06 -0.04 3.95 3.93 3ifpH1 SER 213 HB3 -0.03 -0.10 0.11 -0.04 3.93 3.88 3ifpH1 THR 214 H -0.04 0.32 -0.16 -0.55 8.28 7.86 3ifpH1 THR 214 HA -0.01 0.23 0.96 -0.75 4.39 4.81 3ifpH1 THR 214 HB -0.00 0.01 0.06 -0.04 4.32 4.35 3ifpH1 THR 214 HG23 0.03 0.02 -0.26 -0.04 1.22 0.96 3ifpH1 LYS 215 H -0.02 0.32 0.17 -0.55 8.42 8.33 3ifpH1 LYS 215 HA -0.04 0.19 0.82 -0.75 4.32 4.53 3ifpH1 LYS 215 HB2 -0.03 -0.02 0.05 -0.04 1.87 1.83 3ifpH1 LYS 215 HB3 -0.04 0.01 -0.04 -0.04 1.79 1.68 3ifpH1 LYS 215 HG2 -0.04 0.02 -0.02 -0.04 1.46 1.38 3ifpH1 LYS 215 HG3 -0.03 -0.02 -0.41 -0.04 1.46 0.96 3ifpH1 LYS 215 HD2 -0.02 -0.01 -0.08 -0.04 1.69 1.53 3ifpH1 LYS 215 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.53 3ifpH1 LYS 215 HE2 -0.02 -0.00 -0.09 -0.04 2.99 2.83 3ifpH1 LYS 215 HE3 -0.02 0.02 -0.15 -0.04 2.99 2.79 3ifpH1 VAL 216 H -0.07 0.77 0.26 -0.55 8.24 8.65 3ifpH1 VAL 216 HA -0.05 0.14 0.94 -0.75 4.13 4.42 3ifpH1 VAL 216 HB -0.09 -0.05 -0.00 -0.04 2.12 1.93 3ifpH1 VAL 216 HG13 -0.08 -0.01 -0.17 -0.04 0.97 0.66 3ifpH1 VAL 216 HG23 -0.05 0.00 -0.25 -0.04 0.95 0.61 3ifpH1 ASP 217 H -0.04 0.21 0.18 -0.55 8.40 8.21 3ifpH1 ASP 217 HA -0.08 0.31 1.05 -0.75 4.63 5.16 3ifpH1 ASP 217 HB2 -0.02 -0.00 0.10 -0.04 2.71 2.74 3ifpH1 ASP 217 HB3 -0.02 -0.03 -0.04 -0.04 2.70 2.56 3ifpH1 LYS 218 H -0.08 0.63 0.28 -0.55 8.42 8.70 3ifpH1 LYS 218 HA 0.00 0.17 0.81 -0.75 4.32 4.54 3ifpH1 LYS 218 HB2 -0.05 -0.08 0.02 -0.04 1.87 1.72 3ifpH1 LYS 218 HB3 0.02 0.06 -0.05 -0.04 1.79 1.78 3ifpH1 LYS 218 HG2 -0.07 -0.08 -0.45 -0.04 1.46 0.82 3ifpH1 LYS 218 HG3 -0.05 0.03 -0.28 -0.04 1.46 1.12 3ifpH1 LYS 218 HD2 0.02 -0.01 0.09 -0.04 1.69 1.75 3ifpH1 LYS 218 HD3 -0.01 0.13 0.26 -0.04 1.68 2.02 3ifpH1 LYS 218 HE2 -0.07 -0.08 -0.01 -0.04 2.99 2.78 3ifpH1 LYS 218 HE3 -0.03 0.08 0.10 -0.04 2.99 3.10 3ifpH1 LYS 219 H 0.05 0.18 0.13 -0.55 8.42 8.23 3ifpH1 LYS 219 HA 0.13 0.13 0.72 -0.75 4.32 4.54 3ifpH1 LYS 219 HB2 0.07 -0.02 0.07 -0.04 1.87 1.95 3ifpH1 LYS 219 HB3 0.09 -0.00 0.10 -0.04 1.79 1.94 3ifpH1 LYS 219 HG2 0.18 0.04 -0.16 -0.04 1.46 1.48 3ifpH1 LYS 219 HG3 0.13 0.00 -0.05 -0.04 1.46 1.50 3ifpH1 LYS 219 HD2 0.07 -0.01 -0.04 -0.04 1.69 1.66 3ifpH1 LYS 219 HD3 0.07 -0.01 -0.05 -0.04 1.68 1.66 3ifpH1 LYS 219 HE2 0.10 0.03 -0.11 -0.04 2.99 2.96 3ifpH1 LYS 219 HE3 0.10 -0.05 -0.05 -0.04 2.99 2.95 3ifpH1 ILE 220 H 0.25 0.46 0.24 -0.55 8.25 8.65 3ifpH1 ILE 220 HA 0.19 0.15 0.58 -0.75 4.18 4.34 3ifpH1 ILE 220 HB 0.20 -0.05 0.21 -0.04 1.89 2.21 3ifpH1 ILE 220 HG12 0.28 0.05 0.03 -0.04 1.49 1.81 3ifpH1 ILE 220 HG13 0.27 -0.04 -0.07 -0.04 1.21 1.32 3ifpH1 ILE 220 HG23 0.06 -0.01 -0.20 -0.04 0.93 0.75 3ifpH1 ILE 220 HD13 0.21 0.01 -0.11 -0.04 0.88 0.96 3ifpH1 VAL 221 H 0.17 0.30 -0.04 -0.55 8.24 8.13 3ifpH1 VAL 221 HA 0.19 0.08 0.55 -0.75 4.13 4.20 3ifpH1 VAL 221 HB 0.07 0.08 0.04 -0.04 2.12 2.28 3ifpH1 VAL 221 HG13 0.06 -0.02 -0.02 -0.04 0.97 0.94 3ifpH1 VAL 221 HG23 0.09 0.02 0.06 -0.04 0.95 1.08 3ifpH1 PRO 222 HA 0.32 0.08 0.29 -0.51 4.44 4.62 3ifpH1 PRO 222 HB2 -0.02 0.02 -0.06 -0.04 2.28 2.18 3ifpH1 PRO 222 HB3 0.00 0.01 0.06 -0.04 2.02 2.05 3ifpH1 PRO 222 HG2 -0.26 0.02 0.05 -0.04 2.03 1.80 3ifpH1 PRO 222 HG3 -0.59 0.05 0.07 -0.04 2.03 1.52 3ifpH1 PRO 222 HD2 -0.03 0.08 0.16 -0.04 3.68 3.85 3ifpH1 PRO 222 HD3 -0.04 0.13 0.24 -0.04 3.65 3.94 3ifpH1 ARG 223 H 0.14 0.15 -0.02 -0.55 8.46 8.17 3ifpH1 ARG 223 HA 0.07 0.11 0.17 -0.75 4.34 3.94 3ifpH1 ARG 223 HB2 0.05 0.34 0.48 -0.04 1.90 2.73 3ifpH1 ARG 223 HB3 0.04 -0.05 0.14 -0.04 1.80 1.89 3ifpH1 ARG 223 HG2 0.03 0.10 0.04 -0.04 1.67 1.80 3ifpH1 ARG 223 HG3 0.03 -0.08 -0.29 -0.04 1.67 1.29 3ifpH1 ARG 223 HD2 0.01 -0.04 -0.02 -0.04 3.22 3.13 3ifpH1 ARG 223 HD3 0.02 0.03 -0.00 -0.04 3.22 3.22