============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 40 1.000 16.723 124.364 1.786 -99.200 -91.000 PHE 53 1.000 10.342 130.690 14.177 -99.200 -91.000 PHE 66 1.000 15.984 141.690 -3.860 -99.200 -91.000 PHE 75 1.000 29.825 136.803 -0.770 -99.200 -91.000 TYR 84 0.840 19.215 138.053 -7.136 -99.200 -91.000 TYR 87 0.840 14.184 142.289 -8.920 -99.200 -91.000 HIS 95 0.900 23.667 143.555 -5.877 -99.200 -91.000 PHE 102 1.000 29.311 139.630 -11.920 -99.200 -91.000 PHE 113 1.000 21.611 147.113 -13.466 -99.200 -91.000 TYR 116 0.840 20.249 154.415 -12.769 -99.200 -91.000 PHE 147 1.000 63.322 138.968 -10.097 -99.200 -91.000 TYR 152 0.840 48.655 126.236 -7.393 -99.200 -91.000 HIS 155 0.900 39.811 128.902 -5.266 -99.200 -91.000 HIS 156 0.900 34.612 124.953 -3.756 -99.200 -91.000 HIS 193 0.900 49.286 128.204 -24.198 -99.200 -91.000 PHE 204 1.000 46.149 134.868 -14.518 -99.200 -91.000 HIS 216 0.900 43.467 132.733 -4.476 -99.200 -91.000 PHE 220 1.000 56.065 139.208 -8.142 -99.200 -91.000 HIS 231 0.900 44.275 135.019 1.921 -99.200 -91.000 PHE 239 1.000 36.634 134.124 1.467 -99.200 -91.000 TRP 249 1.040 32.995 152.249 3.348 -99.200 -91.000 TRP6 249 1.020 32.454 152.532 1.066 -99.200 -91.000 HIS 253 0.900 30.700 156.083 0.236 -99.200 -91.000 TYR 258 0.840 31.663 153.778 -4.082 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ijpA1 SER 0 HA 0.01 0.06 0.14 -0.75 4.49 3.95 3ijpA1 SER 0 HB2 0.01 -0.04 -0.01 -0.04 3.95 3.87 3ijpA1 SER 0 HB3 0.01 -0.08 -0.16 -0.04 3.93 3.66 3ijpA1 MET 1 H 0.02 0.44 0.21 -0.55 8.47 8.60 3ijpA1 MET 1 HA 0.01 0.12 0.64 -0.75 4.52 4.53 3ijpA1 MET 1 HB2 0.02 0.07 0.10 -0.04 2.15 2.30 3ijpA1 MET 1 HB3 0.03 -0.08 0.12 -0.04 2.03 2.05 3ijpA1 MET 1 HG2 0.03 -0.06 -0.29 -0.04 2.63 2.27 3ijpA1 MET 1 HG3 0.02 0.05 0.01 -0.04 2.56 2.61 3ijpA1 MET 1 HE3 0.04 0.03 -0.12 -0.04 2.10 2.02 3ijpA1 ARG 2 H 0.01 0.18 0.21 -0.55 8.46 8.31 3ijpA1 ARG 2 HA 0.01 0.00 0.76 -0.75 4.34 4.36 3ijpA1 ARG 2 HB2 0.01 0.00 0.21 -0.04 1.90 2.08 3ijpA1 ARG 2 HB3 0.01 0.00 0.10 -0.04 1.80 1.87 3ijpA1 ARG 2 HG2 0.01 0.00 -0.08 -0.04 1.67 1.56 3ijpA1 ARG 2 HG3 0.01 0.07 0.06 -0.04 1.67 1.76 3ijpA1 ARG 2 HD2 0.00 0.00 -0.00 -0.04 3.22 3.18 3ijpA1 ARG 2 HD3 0.01 0.00 -0.01 -0.04 3.22 3.17 3ijpA1 LEU 3 H 0.01 0.72 0.45 -0.55 8.37 9.01 3ijpA1 LEU 3 HA 0.03 0.21 1.12 -0.75 4.35 4.96 3ijpA1 LEU 3 HB2 0.03 -0.00 -0.05 -0.04 1.64 1.57 3ijpA1 LEU 3 HB3 0.04 -0.02 -0.10 -0.04 1.64 1.52 3ijpA1 LEU 3 HG 0.03 0.02 -0.55 -0.04 1.64 1.10 3ijpA1 LEU 3 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.78 3ijpA1 LEU 3 HD23 0.05 0.03 -0.23 -0.04 0.89 0.70 3ijpA1 THR 4 H 0.04 0.74 0.43 -0.55 8.28 8.94 3ijpA1 THR 4 HA 0.02 0.20 1.04 -0.75 4.39 4.89 3ijpA1 THR 4 HB 0.11 0.01 0.14 -0.04 4.32 4.54 3ijpA1 THR 4 HG23 0.08 -0.06 -0.38 -0.04 1.22 0.82 3ijpA1 VAL 5 H -0.00 0.54 0.33 -0.55 8.24 8.56 3ijpA1 VAL 5 HA 0.05 0.20 1.04 -0.75 4.13 4.66 3ijpA1 VAL 5 HB -0.01 -0.02 0.23 -0.04 2.12 2.27 3ijpA1 VAL 5 HG13 0.01 0.01 -0.09 -0.04 0.97 0.87 3ijpA1 VAL 5 HG23 0.01 0.00 -0.13 -0.04 0.95 0.80 3ijpA1 VAL 6 H 0.05 0.49 0.25 -0.55 8.24 8.47 3ijpA1 VAL 6 HA -0.06 0.14 0.88 -0.75 4.13 4.34 3ijpA1 VAL 6 HB -0.23 -0.13 0.07 -0.04 2.12 1.79 3ijpA1 VAL 6 HG13 -0.26 0.03 -0.18 -0.04 0.97 0.52 3ijpA1 VAL 6 HG23 0.07 0.04 -0.17 -0.04 0.95 0.85 3ijpA1 GLY 7 H 0.08 0.12 0.09 -0.55 8.43 8.17 3ijpA1 GLY 7 HA2 0.09 -0.04 0.36 -0.51 4.01 3.91 3ijpA1 GLY 7 HA3 0.11 0.06 0.47 -0.51 4.01 4.15 3ijpA1 ALA 8 H 0.01 0.46 0.03 -0.55 8.40 8.36 3ijpA1 ALA 8 HA -0.02 0.10 -0.14 -0.75 4.34 3.52 3ijpA1 ALA 8 HB3 -0.05 0.04 -0.11 -0.04 1.41 1.24 3ijpA1 ASN 9 H -0.01 -0.03 -0.15 -0.55 8.53 7.80 3ijpA1 ASN 9 HA -0.18 0.25 0.70 -0.75 4.76 4.78 3ijpA1 ASN 9 HB2 -0.01 0.08 0.12 -0.04 2.88 3.03 3ijpA1 ASN 9 HB3 -0.13 -0.03 0.03 -0.04 2.79 2.63 3ijpA1 ASN 9 HD21 0.11 -0.03 -0.07 -0.04 7.03 7.00 3ijpA1 ASN 9 HD22 0.17 0.07 -0.06 -0.04 7.74 7.88 3ijpA1 GLY 10 H 0.01 0.39 -0.27 -0.55 8.43 8.01 3ijpA1 GLY 10 HA2 0.02 0.12 0.53 -0.51 4.01 4.17 3ijpA1 GLY 10 HA3 0.03 0.00 0.40 -0.51 4.01 3.93 3ijpA1 ARG 11 H 0.01 0.13 0.18 -0.55 8.46 8.23 3ijpA1 ARG 11 HA -0.03 0.18 0.45 -0.75 4.34 4.18 3ijpA1 ARG 11 HB2 -0.02 -0.08 0.21 -0.04 1.90 1.97 3ijpA1 ARG 11 HB3 -0.05 0.01 0.08 -0.04 1.80 1.80 3ijpA1 ARG 11 HG2 -0.04 0.08 0.08 -0.04 1.67 1.75 3ijpA1 ARG 11 HG3 -0.02 -0.01 0.12 -0.04 1.67 1.73 3ijpA1 ARG 11 HD2 -0.19 -0.01 0.04 -0.04 3.22 3.02 3ijpA1 ARG 11 HD3 -0.12 0.05 0.03 -0.04 3.22 3.14 3ijpA1 MET 12 H -0.01 0.09 -0.01 -0.55 8.47 7.99 3ijpA1 MET 12 HA -0.13 0.06 0.39 -0.75 4.52 4.07 3ijpA1 MET 12 HB2 -0.00 0.05 0.12 -0.04 2.15 2.28 3ijpA1 MET 12 HB3 -0.52 0.03 -0.03 -0.04 2.03 1.47 3ijpA1 MET 12 HG2 -0.03 -0.01 0.03 -0.04 2.63 2.58 3ijpA1 MET 12 HG3 -0.11 0.01 -0.01 -0.04 2.56 2.42 3ijpA1 MET 12 HE3 -0.71 -0.00 -0.09 -0.04 2.10 1.26 3ijpA1 GLY 13 H -0.00 0.06 -0.24 -0.55 8.43 7.70 3ijpA1 GLY 13 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 3ijpA1 GLY 13 HA3 -0.01 0.21 0.20 -0.51 4.01 3.90 3ijpA1 ARG 14 H -0.05 0.55 -0.21 -0.55 8.46 8.19 3ijpA1 ARG 14 HA -0.07 0.03 0.43 -0.75 4.34 3.98 3ijpA1 ARG 14 HB2 -0.05 0.04 0.13 -0.04 1.90 1.97 3ijpA1 ARG 14 HB3 -0.06 -0.01 0.03 -0.04 1.80 1.71 3ijpA1 ARG 14 HG2 -0.12 0.01 0.09 -0.04 1.67 1.61 3ijpA1 ARG 14 HG3 -0.09 0.09 0.07 -0.04 1.67 1.70 3ijpA1 ARG 14 HD2 -0.05 -0.09 -0.02 -0.04 3.22 3.01 3ijpA1 ARG 14 HD3 -0.06 0.05 0.09 -0.04 3.22 3.26 3ijpA1 GLU 15 H -0.07 0.36 -0.28 -0.55 8.60 8.07 3ijpA1 GLU 15 HA -0.05 0.02 0.39 -0.75 4.29 3.90 3ijpA1 GLU 15 HB2 -0.06 0.23 0.15 -0.04 2.09 2.37 3ijpA1 GLU 15 HB3 -0.11 0.06 0.11 -0.04 1.99 2.01 3ijpA1 GLU 15 HG2 -0.03 -0.15 -0.19 -0.04 2.34 1.93 3ijpA1 GLU 15 HG3 -0.05 -0.03 -0.15 -0.04 2.34 2.07 3ijpA1 LEU 16 H -0.09 0.62 -0.13 -0.55 8.37 8.22 3ijpA1 LEU 16 HA -0.05 -0.03 0.39 -0.75 4.35 3.90 3ijpA1 LEU 16 HB2 -0.03 0.18 0.14 -0.04 1.64 1.89 3ijpA1 LEU 16 HB3 -0.00 -0.01 -0.05 -0.04 1.64 1.54 3ijpA1 LEU 16 HG -0.23 0.01 -0.02 -0.04 1.64 1.36 3ijpA1 LEU 16 HD13 0.11 -0.02 -0.16 -0.04 0.93 0.81 3ijpA1 LEU 16 HD23 0.01 -0.02 -0.02 -0.04 0.89 0.82 3ijpA1 ILE 17 H -0.05 0.49 -0.18 -0.55 8.25 7.96 3ijpA1 ILE 17 HA -0.03 0.01 0.35 -0.75 4.18 3.76 3ijpA1 ILE 17 HB -0.06 0.13 0.11 -0.04 1.89 2.03 3ijpA1 ILE 17 HG12 -0.04 -0.04 -0.00 -0.04 1.49 1.36 3ijpA1 ILE 17 HG13 -0.04 0.08 0.05 -0.04 1.21 1.26 3ijpA1 ILE 17 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.67 3ijpA1 ILE 17 HD13 -0.08 -0.01 -0.06 -0.04 0.88 0.69 3ijpA1 THR 18 H -0.04 0.55 -0.13 -0.55 8.28 8.10 3ijpA1 THR 18 HA -0.03 0.03 0.41 -0.75 4.39 4.05 3ijpA1 THR 18 HB -0.04 0.04 0.15 -0.04 4.32 4.44 3ijpA1 THR 18 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 3ijpA1 ALA 19 H -0.03 0.48 -0.25 -0.55 8.40 8.06 3ijpA1 ALA 19 HA -0.02 0.01 0.29 -0.75 4.34 3.87 3ijpA1 ALA 19 HB3 -0.02 -0.02 0.01 -0.04 1.41 1.34 3ijpA1 ILE 20 H -0.01 0.52 -0.15 -0.55 8.25 8.05 3ijpA1 ILE 20 HA 0.00 -0.01 0.38 -0.75 4.18 3.80 3ijpA1 ILE 20 HB -0.01 0.06 0.08 -0.04 1.89 1.98 3ijpA1 ILE 20 HG12 0.01 -0.03 -0.13 -0.04 1.49 1.30 3ijpA1 ILE 20 HG13 0.01 0.00 -0.04 -0.04 1.21 1.14 3ijpA1 ILE 20 HG23 -0.00 0.00 -0.32 -0.04 0.93 0.56 3ijpA1 ILE 20 HD13 0.01 -0.03 -0.19 -0.04 0.88 0.63 3ijpA1 GLN 21 H -0.02 0.42 -0.25 -0.55 8.47 8.08 3ijpA1 GLN 21 HA -0.01 0.09 0.39 -0.75 4.36 4.07 3ijpA1 GLN 21 HB2 -0.02 0.11 0.16 -0.04 2.15 2.35 3ijpA1 GLN 21 HB3 -0.02 -0.05 0.04 -0.04 2.02 1.95 3ijpA1 GLN 21 HG2 -0.03 0.05 0.04 -0.04 2.40 2.42 3ijpA1 GLN 21 HG3 -0.03 -0.10 -0.02 -0.04 2.39 2.20 3ijpA1 GLN 21 HE21 -0.02 0.03 0.07 -0.04 6.97 7.00 3ijpA1 GLN 21 HE22 -0.02 -0.02 0.07 -0.04 7.69 7.68 3ijpA1 ARG 22 H -0.01 0.26 -0.34 -0.55 8.46 7.81 3ijpA1 ARG 22 HA -0.01 0.09 0.56 -0.75 4.34 4.23 3ijpA1 ARG 22 HB2 -0.01 -0.06 0.11 -0.04 1.90 1.90 3ijpA1 ARG 22 HB3 -0.01 0.07 0.09 -0.04 1.80 1.91 3ijpA1 ARG 22 HG2 -0.01 0.14 -0.17 -0.04 1.67 1.59 3ijpA1 ARG 22 HG3 -0.01 -0.07 -0.01 -0.04 1.67 1.55 3ijpA1 ARG 22 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.11 3ijpA1 ARG 22 HD3 -0.01 -0.08 -0.02 -0.04 3.22 3.08 3ijpA1 ARG 23 H -0.00 0.47 -0.40 -0.55 8.46 7.97 3ijpA1 ARG 23 HA 0.00 0.11 0.95 -0.75 4.34 4.65 3ijpA1 ARG 23 HB2 0.00 0.17 0.10 -0.04 1.90 2.14 3ijpA1 ARG 23 HB3 0.01 -0.23 0.05 -0.04 1.80 1.58 3ijpA1 ARG 23 HG2 0.00 -0.04 -0.01 -0.04 1.67 1.59 3ijpA1 ARG 23 HG3 -0.00 0.01 -0.28 -0.04 1.67 1.36 3ijpA1 ARG 23 HD2 0.00 -0.08 -0.05 -0.04 3.22 3.06 3ijpA1 ARG 23 HD3 0.01 0.09 -0.07 -0.04 3.22 3.20 3ijpA1 LYS 24 H 0.01 0.06 0.21 -0.55 8.42 8.14 3ijpA1 LYS 24 HA 0.00 0.24 0.68 -0.75 4.32 4.49 3ijpA1 ASP 25 H 0.01 -0.04 0.03 -0.55 8.40 7.85 3ijpA1 ASP 25 HA 0.01 0.22 0.42 -0.75 4.63 4.52 3ijpA1 ASP 25 HB2 0.02 0.03 0.12 -0.04 2.71 2.84 3ijpA1 ASP 25 HB3 0.01 -0.00 0.08 -0.04 2.70 2.75 3ijpA1 VAL 26 H 0.01 0.21 -0.34 -0.55 8.24 7.57 3ijpA1 VAL 26 HA 0.02 0.17 0.86 -0.75 4.13 4.42 3ijpA1 VAL 26 HB 0.02 -0.01 -0.06 -0.04 2.12 2.04 3ijpA1 VAL 26 HG13 0.03 -0.03 -0.17 -0.04 0.97 0.76 3ijpA1 VAL 26 HG23 0.01 -0.02 -0.06 -0.04 0.95 0.85 3ijpA1 GLU 27 H 0.01 0.77 0.27 -0.55 8.60 9.10 3ijpA1 GLU 27 HA -0.00 0.21 0.89 -0.75 4.29 4.64 3ijpA1 GLU 27 HB2 0.00 0.05 -0.30 -0.04 2.09 1.80 3ijpA1 GLU 27 HB3 0.00 -0.12 -0.12 -0.04 1.99 1.72 3ijpA1 GLU 27 HG2 -0.01 0.06 -0.21 -0.04 2.34 2.13 3ijpA1 GLU 27 HG3 -0.00 0.04 -0.03 -0.04 2.34 2.30 3ijpA1 LEU 28 H -0.01 0.22 0.11 -0.55 8.37 8.14 3ijpA1 LEU 28 HA -0.01 0.09 0.65 -0.75 4.35 4.33 3ijpA1 LEU 28 HB2 -0.02 0.01 0.07 -0.04 1.64 1.66 3ijpA1 LEU 28 HB3 -0.04 0.04 0.15 -0.04 1.64 1.74 3ijpA1 LEU 28 HG -0.04 -0.02 -0.25 -0.04 1.64 1.29 3ijpA1 LEU 28 HD13 -0.02 0.02 0.03 -0.04 0.93 0.92 3ijpA1 LEU 28 HD23 -0.06 -0.02 -0.07 -0.04 0.89 0.71 3ijpA1 CYS 29 H -0.01 0.54 0.44 -0.55 8.50 8.92 3ijpA1 CYS 29 HA -0.02 0.27 1.11 -0.75 4.58 5.19 3ijpA1 CYS 29 HB2 -0.01 0.05 0.14 -0.04 2.97 3.12 3ijpA1 CYS 29 HB3 -0.00 -0.04 -0.10 -0.04 2.97 2.79 3ijpA1 ALA 30 H -0.02 0.25 0.31 -0.55 8.40 8.40 3ijpA1 ALA 30 HA -0.05 0.12 0.54 -0.75 4.34 4.20 3ijpA1 ALA 30 HB3 -0.04 0.02 -0.04 -0.04 1.41 1.32 3ijpA1 VAL 31 H -0.07 0.31 0.10 -0.55 8.24 8.03 3ijpA1 VAL 31 HA -0.05 0.26 0.94 -0.75 4.13 4.52 3ijpA1 VAL 31 HB -0.06 -0.02 -0.03 -0.04 2.12 1.97 3ijpA1 VAL 31 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 3ijpA1 VAL 31 HG23 -0.06 -0.00 -0.26 -0.04 0.95 0.59 3ijpA1 LEU 32 H -0.07 0.67 0.32 -0.55 8.37 8.73 3ijpA1 LEU 32 HA -0.10 0.38 0.97 -0.75 4.35 4.85 3ijpA1 LEU 32 HB2 -0.27 0.04 -0.11 -0.04 1.64 1.26 3ijpA1 LEU 32 HB3 -0.17 -0.13 0.12 -0.04 1.64 1.42 3ijpA1 LEU 32 HG -0.07 -0.03 -0.24 -0.04 1.64 1.25 3ijpA1 LEU 32 HD13 -0.20 0.07 -0.39 -0.04 0.93 0.37 3ijpA1 LEU 32 HD23 -0.47 -0.01 -0.14 -0.04 0.89 0.23 3ijpA1 VAL 33 H -0.02 0.65 0.34 -0.55 8.24 8.66 3ijpA1 VAL 33 HA 0.04 -0.06 0.76 -0.75 4.13 4.12 3ijpA1 VAL 33 HB 0.11 -0.06 0.09 -0.04 2.12 2.21 3ijpA1 VAL 33 HG13 0.05 -0.03 -0.20 -0.04 0.97 0.75 3ijpA1 VAL 33 HG23 0.07 0.08 -0.26 -0.04 0.95 0.79 3ijpA1 ARG 34 H 0.07 0.05 0.12 -0.55 8.46 8.15 3ijpA1 ARG 34 HA 0.06 0.08 0.46 -0.75 4.34 4.19 3ijpA1 ARG 34 HB2 0.06 -0.07 0.12 -0.04 1.90 1.98 3ijpA1 ARG 34 HB3 0.05 0.00 0.03 -0.04 1.80 1.84 3ijpA1 ARG 34 HG2 0.03 0.18 0.05 -0.04 1.67 1.89 3ijpA1 ARG 34 HG3 0.05 -0.05 0.09 -0.04 1.67 1.71 3ijpA1 ARG 34 HD2 0.03 0.05 -0.04 -0.04 3.22 3.22 3ijpA1 ARG 34 HD3 0.03 0.04 0.01 -0.04 3.22 3.25 3ijpA1 LYS 35 H 0.03 0.11 0.21 -0.55 8.42 8.22 3ijpA1 LYS 35 HA 0.01 0.03 0.50 -0.75 4.32 4.11 3ijpA1 LYS 35 HB2 0.02 0.04 0.20 -0.04 1.87 2.09 3ijpA1 LYS 35 HB3 0.02 0.01 0.10 -0.04 1.79 1.87 3ijpA1 LYS 35 HG2 0.01 0.03 -0.04 -0.04 1.46 1.41 3ijpA1 LYS 35 HG3 0.01 -0.02 0.10 -0.04 1.46 1.51 3ijpA1 LYS 35 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 3ijpA1 LYS 35 HD3 0.01 -0.00 0.00 -0.04 1.68 1.65 3ijpA1 LYS 35 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 3ijpA1 LYS 35 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 3ijpA1 GLY 36 H 0.01 0.13 0.19 -0.55 8.43 8.22 3ijpA1 GLY 36 HA2 -0.00 0.04 0.33 -0.51 4.01 3.87 3ijpA1 GLY 36 HA3 0.00 0.12 0.50 -0.51 4.01 4.12 3ijpA1 SER 37 H 0.02 0.38 -0.32 -0.55 8.46 7.99 3ijpA1 SER 37 HA -0.02 0.08 0.50 -0.75 4.49 4.29 3ijpA1 SER 37 HB2 0.08 -0.01 0.04 -0.04 3.95 4.02 3ijpA1 SER 37 HB3 0.07 0.06 0.01 -0.04 3.93 4.02 3ijpA1 SER 38 H -0.18 0.16 0.17 -0.55 8.46 8.06 3ijpA1 SER 38 HA -0.11 0.16 0.40 -0.75 4.49 4.19 3ijpA1 SER 38 HB2 -0.18 0.06 0.12 -0.04 3.95 3.90 3ijpA1 SER 38 HB3 -0.20 0.02 0.14 -0.04 3.93 3.85 3ijpA1 PHE 39 H -0.12 -0.06 -0.48 -0.55 8.34 7.13 3ijpA1 PHE 39 HA -0.00 0.18 0.50 -0.75 4.62 4.54 3ijpA1 PHE 39 HB2 -0.01 -0.08 -0.13 -0.04 3.15 2.89 3ijpA1 PHE 39 HB3 -0.01 0.01 -0.06 -0.04 3.06 2.96 3ijpA1 PHE 39 HD2 0.00 -0.03 -0.07 -0.04 7.28 7.14 3ijpA1 PHE 39 HE2 0.00 0.03 -0.05 -0.04 7.38 7.33 3ijpA1 PHE 39 HZ 0.00 0.05 -0.02 -0.04 7.32 7.31 3ijpA1 VAL 40 H 0.04 0.38 -0.41 -0.55 8.24 7.71 3ijpA1 VAL 40 HA 0.05 -0.00 0.12 -0.75 4.13 3.54 3ijpA1 VAL 40 HB 0.01 0.12 0.04 -0.04 2.12 2.25 3ijpA1 VAL 40 HG13 0.00 -0.01 -0.08 -0.04 0.97 0.83 3ijpA1 VAL 40 HG23 0.02 -0.05 -0.11 -0.04 0.95 0.77 3ijpA1 ASP 41 H 0.02 0.67 0.26 -0.55 8.40 8.81 3ijpA1 ASP 41 HA 0.02 0.02 0.37 -0.75 4.63 4.28 3ijpA1 ASP 41 HB2 0.02 0.25 0.13 -0.04 2.71 3.08 3ijpA1 ASP 41 HB3 0.02 -0.04 0.11 -0.04 2.70 2.75 3ijpA1 LYS 42 H 0.07 0.43 -0.52 -0.55 8.42 7.85 3ijpA1 LYS 42 HA 0.07 0.09 0.67 -0.75 4.32 4.39 3ijpA1 LYS 42 HB2 0.14 0.11 0.05 -0.04 1.87 2.13 3ijpA1 LYS 42 HB3 0.10 -0.07 0.11 -0.04 1.79 1.89 3ijpA1 LYS 42 HG2 0.06 -0.03 -0.01 -0.04 1.46 1.44 3ijpA1 LYS 42 HG3 0.06 0.13 -0.13 -0.04 1.46 1.48 3ijpA1 LYS 42 HD2 0.12 -0.01 0.00 -0.04 1.69 1.76 3ijpA1 LYS 42 HD3 0.10 -0.06 0.00 -0.04 1.68 1.68 3ijpA1 LYS 42 HE2 0.03 -0.05 -0.00 -0.04 2.99 2.92 3ijpA1 LYS 42 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 3ijpA1 ASP 43 H 0.07 0.12 0.17 -0.55 8.40 8.21 3ijpA1 ASP 43 HA -0.07 0.25 0.68 -0.75 4.63 4.73 3ijpA1 ASP 43 HB2 0.08 0.12 0.12 -0.04 2.71 2.98 3ijpA1 ASP 43 HB3 0.05 0.01 0.14 -0.04 2.70 2.85 3ijpA1 ALA 44 H -0.13 0.74 0.32 -0.55 8.40 8.78 3ijpA1 ALA 44 HA -0.08 0.05 0.24 -0.75 4.34 3.80 3ijpA1 ALA 44 HB3 -0.09 0.02 0.02 -0.04 1.41 1.31 3ijpA1 SER 45 H -0.12 -0.03 -0.36 -0.55 8.46 7.40 3ijpA1 SER 45 HA -0.05 0.08 0.22 -0.75 4.49 3.98 3ijpA1 SER 45 HB2 0.01 0.22 -0.40 -0.04 3.95 3.74 3ijpA1 SER 45 HB3 -0.07 -0.03 -0.15 -0.04 3.93 3.64 3ijpA1 ILE 46 H -0.01 0.50 -0.34 -0.55 8.25 7.85 3ijpA1 ILE 46 HA 0.02 0.06 0.37 -0.75 4.18 3.88 3ijpA1 ILE 46 HB 0.07 -0.02 0.09 -0.04 1.89 1.98 3ijpA1 ILE 46 HG12 0.14 0.00 0.01 -0.04 1.49 1.60 3ijpA1 ILE 46 HG13 0.09 -0.00 0.07 -0.04 1.21 1.32 3ijpA1 ILE 46 HG23 0.03 0.04 -0.18 -0.04 0.93 0.79 3ijpA1 ILE 46 HD13 0.21 -0.01 -0.02 -0.04 0.88 1.02 3ijpA1 LEU 47 H -0.11 0.60 -0.30 -0.55 8.37 8.02 3ijpA1 LEU 47 HA -0.26 0.07 0.51 -0.75 4.35 3.91 3ijpA1 LEU 47 HB2 -0.15 0.13 0.07 -0.04 1.64 1.65 3ijpA1 LEU 47 HB3 -0.20 0.01 0.03 -0.04 1.64 1.44 3ijpA1 LEU 47 HG -0.31 -0.01 -0.08 -0.04 1.64 1.19 3ijpA1 LEU 47 HD13 -0.19 0.01 -0.20 -0.04 0.93 0.50 3ijpA1 LEU 47 HD23 -0.92 -0.01 -0.08 -0.04 0.89 -0.16 3ijpA1 ILE 48 H -0.06 0.26 -0.21 -0.55 8.25 7.69 3ijpA1 ILE 48 HA -0.05 0.21 0.92 -0.75 4.18 4.51 3ijpA1 ILE 48 HB -0.04 0.00 0.11 -0.04 1.89 1.93 3ijpA1 ILE 48 HG12 -0.05 -0.01 -0.09 -0.04 1.49 1.29 3ijpA1 ILE 48 HG13 -0.03 -0.05 -0.20 -0.04 1.21 0.88 3ijpA1 ILE 48 HG23 -0.06 -0.03 -0.16 -0.04 0.93 0.64 3ijpA1 ILE 48 HD13 -0.04 0.00 -0.16 -0.04 0.88 0.65 3ijpA1 GLY 49 H -0.02 0.22 -0.03 -0.55 8.43 8.05 3ijpA1 GLY 49 HA2 0.01 0.01 0.29 -0.51 4.01 3.81 3ijpA1 GLY 49 HA3 -0.00 0.01 0.32 -0.51 4.01 3.84 3ijpA1 SER 50 H -0.01 0.10 -0.15 -0.55 8.46 7.85 3ijpA1 SER 50 HA 0.00 0.17 0.58 -0.75 4.49 4.50 3ijpA1 SER 50 HB2 -0.01 -0.04 0.12 -0.04 3.95 3.99 3ijpA1 SER 50 HB3 -0.02 0.03 -0.07 -0.04 3.93 3.83 3ijpA1 ASP 51 H 0.02 0.13 0.11 -0.55 8.40 8.11 3ijpA1 ASP 51 HA 0.06 0.08 0.67 -0.75 4.63 4.68 3ijpA1 ASP 51 HB2 0.03 0.03 0.07 -0.04 2.71 2.80 3ijpA1 ASP 51 HB3 0.07 0.06 0.01 -0.04 2.70 2.80 3ijpA1 PHE 52 H 0.21 0.12 0.10 -0.55 8.34 8.21 3ijpA1 PHE 52 HA -0.00 -0.12 0.36 -0.75 4.62 4.11 3ijpA1 PHE 52 HB2 0.00 0.04 0.15 -0.04 3.15 3.30 3ijpA1 PHE 52 HB3 -0.00 0.08 0.08 -0.04 3.06 3.18 3ijpA1 PHE 52 HD2 0.00 0.06 -0.05 -0.04 7.28 7.25 3ijpA1 PHE 52 HE2 0.00 0.07 0.00 -0.04 7.38 7.41 3ijpA1 PHE 52 HZ 0.00 0.08 -0.00 -0.04 7.32 7.35 3ijpA1 LEU 53 H -0.51 -0.13 0.20 -0.55 8.37 7.38 3ijpA1 LEU 53 HA -0.13 0.35 0.88 -0.75 4.35 4.69 3ijpA1 LEU 53 HB2 -0.22 -0.24 0.06 -0.04 1.64 1.20 3ijpA1 LEU 53 HB3 -0.13 0.13 0.08 -0.04 1.64 1.68 3ijpA1 LEU 53 HG -0.11 -0.01 -0.06 -0.04 1.64 1.43 3ijpA1 LEU 53 HD13 -0.08 -0.05 -0.17 -0.04 0.93 0.59 3ijpA1 LEU 53 HD23 -0.05 0.05 -0.05 -0.04 0.89 0.80 3ijpA1 GLY 54 H -1.59 -0.07 -0.00 -0.55 8.43 6.22 3ijpA1 GLY 54 HA2 -0.46 -0.02 0.28 -0.51 4.01 3.30 3ijpA1 GLY 54 HA3 -0.13 0.18 0.49 -0.51 4.01 4.04 3ijpA1 VAL 55 H -0.32 -0.10 -0.15 -0.55 8.24 7.12 3ijpA1 VAL 55 HA -0.09 0.30 0.75 -0.75 4.13 4.34 3ijpA1 VAL 55 HB -0.12 -0.21 -0.00 -0.04 2.12 1.75 3ijpA1 VAL 55 HG13 -0.06 0.02 -0.37 -0.04 0.97 0.52 3ijpA1 VAL 55 HG23 -0.08 0.09 -0.25 -0.04 0.95 0.67 3ijpA1 ARG 56 H -0.05 0.27 0.03 -0.55 8.46 8.15 3ijpA1 ARG 56 HA -0.03 0.12 0.48 -0.75 4.34 4.16 3ijpA1 ARG 56 HB2 -0.00 -0.01 0.00 -0.04 1.90 1.84 3ijpA1 ARG 56 HB3 -0.02 -0.01 0.06 -0.04 1.80 1.79 3ijpA1 ARG 56 HG2 0.00 0.06 -0.17 -0.04 1.67 1.52 3ijpA1 ARG 56 HG3 0.02 0.15 -0.11 -0.04 1.67 1.68 3ijpA1 ARG 56 HD2 0.00 -0.04 -0.03 -0.04 3.22 3.10 3ijpA1 ARG 56 HD3 0.01 -0.02 0.02 -0.04 3.22 3.19 3ijpA1 ILE 57 H -0.01 0.83 0.24 -0.55 8.25 8.76 3ijpA1 ILE 57 HA -0.04 0.10 0.42 -0.75 4.18 3.90 3ijpA1 ILE 57 HB 0.04 0.16 0.11 -0.04 1.89 2.16 3ijpA1 ILE 57 HG12 -0.05 -0.06 -0.13 -0.04 1.49 1.21 3ijpA1 ILE 57 HG13 -0.03 0.02 -0.17 -0.04 1.21 0.99 3ijpA1 ILE 57 HG23 0.03 -0.06 -0.36 -0.04 0.93 0.51 3ijpA1 ILE 57 HD13 -0.02 -0.02 -0.21 -0.04 0.88 0.60 3ijpA1 THR 58 H -0.05 0.69 0.45 -0.55 8.28 8.82 3ijpA1 THR 58 HA -0.03 0.14 0.97 -0.75 4.39 4.72 3ijpA1 THR 58 HB -0.06 0.18 -0.03 -0.04 4.32 4.37 3ijpA1 THR 58 HG23 -0.13 0.02 -0.04 -0.04 1.22 1.03 3ijpA1 ASP 59 H -0.03 0.19 0.17 -0.55 8.40 8.18 3ijpA1 ASP 59 HA -0.03 0.33 0.88 -0.75 4.63 5.05 3ijpA1 ASP 59 HB2 -0.00 -0.06 0.05 -0.04 2.71 2.66 3ijpA1 ASP 59 HB3 0.01 0.07 -0.09 -0.04 2.70 2.64 3ijpA1 ASP 60 H -0.10 0.10 -0.07 -0.55 8.40 7.78 3ijpA1 ASP 60 HA -0.08 0.29 0.82 -0.75 4.63 4.90 3ijpA1 ASP 60 HB2 -0.05 0.06 0.00 -0.04 2.71 2.68 3ijpA1 ASP 60 HB3 -0.09 -0.01 0.18 -0.04 2.70 2.73 3ijpA1 PRO 61 HA -0.90 0.05 0.27 -0.51 4.44 3.35 3ijpA1 PRO 61 HB2 -0.74 0.09 -0.05 -0.04 2.28 1.54 3ijpA1 PRO 61 HB3 -0.88 0.06 -0.02 -0.04 2.02 1.13 3ijpA1 PRO 61 HG2 -0.01 0.08 0.06 -0.04 2.03 2.11 3ijpA1 PRO 61 HG3 -0.06 0.01 -0.00 -0.04 2.03 1.95 3ijpA1 PRO 61 HD2 -0.07 0.13 0.28 -0.04 3.68 3.98 3ijpA1 PRO 61 HD3 -0.11 0.29 0.05 -0.04 3.65 3.84 3ijpA1 GLU 62 H -0.17 0.10 -0.20 -0.55 8.60 7.79 3ijpA1 GLU 62 HA -0.05 0.16 0.31 -0.75 4.29 3.95 3ijpA1 GLU 62 HB2 -0.04 -0.11 0.01 -0.04 2.09 1.91 3ijpA1 GLU 62 HB3 -0.01 0.10 -0.14 -0.04 1.99 1.90 3ijpA1 GLU 62 HG2 0.07 -0.06 0.00 -0.04 2.34 2.31 3ijpA1 GLU 62 HG3 0.04 0.03 -0.02 -0.04 2.34 2.35 3ijpA1 SER 63 H -0.14 0.02 -0.32 -0.55 8.46 7.47 3ijpA1 SER 63 HA -0.06 0.14 0.51 -0.75 4.49 4.33 3ijpA1 SER 63 HB2 -0.06 -0.01 0.07 -0.04 3.95 3.91 3ijpA1 SER 63 HB3 -0.11 -0.03 0.17 -0.04 3.93 3.92 3ijpA1 ALA 64 H -0.30 0.48 -0.02 -0.55 8.40 8.01 3ijpA1 ALA 64 HA -0.15 0.01 0.19 -0.75 4.34 3.64 3ijpA1 ALA 64 HB3 -0.53 -0.03 -0.13 -0.04 1.41 0.68 3ijpA1 PHE 65 H -0.24 0.43 -0.56 -0.55 8.34 7.42 3ijpA1 PHE 65 HA -0.09 0.11 0.64 -0.75 4.62 4.53 3ijpA1 PHE 65 HB2 -0.14 0.06 -0.06 -0.04 3.15 2.97 3ijpA1 PHE 65 HB3 -0.08 0.04 0.01 -0.04 3.06 2.99 3ijpA1 PHE 65 HD2 -0.34 0.08 -0.31 -0.04 7.28 6.67 3ijpA1 PHE 65 HE2 -0.39 -0.07 -0.17 -0.04 7.38 6.72 3ijpA1 PHE 65 HZ -0.73 -0.12 -0.13 -0.04 7.32 6.30 3ijpA1 SER 66 H 0.01 0.44 -0.30 -0.55 8.46 8.06 3ijpA1 SER 66 HA 0.05 0.09 0.31 -0.75 4.49 4.18 3ijpA1 SER 66 HB2 0.01 -0.08 0.08 -0.04 3.95 3.92 3ijpA1 SER 66 HB3 -0.00 0.19 0.19 -0.04 3.93 4.26 3ijpA1 ASN 67 H 0.02 0.09 -0.26 -0.55 8.53 7.84 3ijpA1 ASN 67 HA 0.02 0.25 0.90 -0.75 4.76 5.17 3ijpA1 ASN 67 HB2 0.00 -0.07 -0.08 -0.04 2.88 2.69 3ijpA1 ASN 67 HB3 0.01 -0.01 0.21 -0.04 2.79 2.95 3ijpA1 ASN 67 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 3ijpA1 ASN 67 HD22 0.01 -0.04 -0.14 -0.04 7.74 7.53 3ijpA1 THR 68 H 0.03 0.44 -0.05 -0.55 8.28 8.15 3ijpA1 THR 68 HA 0.02 0.11 0.83 -0.75 4.39 4.59 3ijpA1 THR 68 HB 0.05 0.01 -0.40 -0.04 4.32 3.93 3ijpA1 THR 68 HG23 0.06 0.03 -0.29 -0.04 1.22 0.98 3ijpA1 GLU 69 H 0.02 0.51 0.30 -0.55 8.60 8.89 3ijpA1 GLU 69 HA 0.01 0.30 1.09 -0.75 4.29 4.93 3ijpA1 GLU 69 HB2 0.02 0.01 0.19 -0.04 2.09 2.27 3ijpA1 GLU 69 HB3 0.02 0.04 0.20 -0.04 1.99 2.21 3ijpA1 GLU 69 HG2 0.01 0.11 0.04 -0.04 2.34 2.45 3ijpA1 GLU 69 HG3 0.01 -0.09 -0.08 -0.04 2.34 2.14 3ijpA1 GLY 70 H 0.02 0.15 0.26 -0.55 8.43 8.32 3ijpA1 GLY 70 HA2 0.01 0.27 0.67 -0.51 4.01 4.45 3ijpA1 GLY 70 HA3 0.04 -0.01 0.27 -0.51 4.01 3.80 3ijpA1 ILE 71 H 0.02 0.75 0.27 -0.55 8.25 8.74 3ijpA1 ILE 71 HA 0.03 0.19 0.97 -0.75 4.18 4.62 3ijpA1 ILE 71 HB -0.09 0.00 0.15 -0.04 1.89 1.91 3ijpA1 ILE 71 HG12 -0.33 -0.00 -0.19 -0.04 1.49 0.92 3ijpA1 ILE 71 HG13 -0.27 0.08 -0.25 -0.04 1.21 0.73 3ijpA1 ILE 71 HG23 -0.07 -0.04 -0.27 -0.04 0.93 0.51 3ijpA1 ILE 71 HD13 -1.08 -0.00 -0.15 -0.04 0.88 -0.40 3ijpA1 LEU 72 H 0.09 0.80 0.35 -0.55 8.37 9.05 3ijpA1 LEU 72 HA 0.16 0.15 0.87 -0.75 4.35 4.77 3ijpA1 LEU 72 HB2 0.11 0.01 0.18 -0.04 1.64 1.89 3ijpA1 LEU 72 HB3 0.20 -0.08 -0.03 -0.04 1.64 1.69 3ijpA1 LEU 72 HG 0.09 0.03 -0.20 -0.04 1.64 1.51 3ijpA1 LEU 72 HD13 0.06 0.00 -0.17 -0.04 0.93 0.79 3ijpA1 LEU 72 HD23 0.13 0.00 -0.17 -0.04 0.89 0.81 3ijpA1 ASP 73 H 0.13 0.53 0.19 -0.55 8.40 8.71 3ijpA1 ASP 73 HA 0.21 0.11 0.72 -0.75 4.63 4.91 3ijpA1 ASP 73 HB2 0.33 0.08 -0.35 -0.04 2.71 2.73 3ijpA1 ASP 73 HB3 0.16 0.17 0.09 -0.04 2.70 3.08 3ijpA1 PHE 74 H 0.41 0.39 -0.01 -0.55 8.34 8.57 3ijpA1 PHE 74 HA 0.04 -0.01 0.63 -0.75 4.62 4.53 3ijpA1 PHE 74 HB2 0.04 0.02 0.12 -0.04 3.15 3.28 3ijpA1 PHE 74 HB3 0.01 0.00 0.02 -0.04 3.06 3.05 3ijpA1 PHE 74 HD2 0.01 0.00 -0.21 -0.04 7.28 7.04 3ijpA1 PHE 74 HE2 0.01 0.02 -0.11 -0.04 7.38 7.25 3ijpA1 PHE 74 HZ 0.07 0.06 -0.11 -0.04 7.32 7.29 3ijpA1 SER 75 H 0.08 0.06 -0.15 -0.55 8.46 7.90 3ijpA1 SER 75 HA 0.12 0.23 0.97 -0.75 4.49 5.05 3ijpA1 SER 75 HB2 0.17 0.03 0.03 -0.04 3.95 4.14 3ijpA1 SER 75 HB3 0.21 0.07 -0.32 -0.04 3.93 3.85 3ijpA1 GLN 76 H 0.06 0.25 0.13 -0.55 8.47 8.36 3ijpA1 GLN 76 HA -0.07 0.25 0.69 -0.75 4.36 4.48 3ijpA1 GLN 76 HB2 0.01 0.13 -0.24 -0.04 2.15 2.01 3ijpA1 GLN 76 HB3 0.00 -0.13 0.03 -0.04 2.02 1.88 3ijpA1 GLN 76 HG2 -0.04 0.11 0.15 -0.04 2.40 2.57 3ijpA1 GLN 76 HG3 -0.01 0.08 0.04 -0.04 2.39 2.45 3ijpA1 GLN 76 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.92 3ijpA1 GLN 76 HE22 -0.04 0.13 0.05 -0.04 7.69 7.79 3ijpA1 PRO 77 HA -0.36 0.04 0.13 -0.51 4.44 3.75 3ijpA1 PRO 77 HB2 -0.10 0.05 -0.05 -0.04 2.28 2.13 3ijpA1 PRO 77 HB3 -0.59 -0.02 -0.18 -0.04 2.02 1.19 3ijpA1 PRO 77 HG2 -0.16 0.11 0.04 -0.04 2.03 1.99 3ijpA1 PRO 77 HG3 -0.37 0.15 -0.21 -0.04 2.03 1.55 3ijpA1 PRO 77 HD2 -0.13 0.15 0.24 -0.04 3.68 3.90 3ijpA1 PRO 77 HD3 -0.25 0.22 0.13 -0.04 3.65 3.72 3ijpA1 GLN 78 H -0.03 0.17 -0.14 -0.55 8.47 7.93 3ijpA1 GLN 78 HA 0.05 0.12 0.48 -0.75 4.36 4.26 3ijpA1 GLN 78 HB2 -0.01 -0.02 0.08 -0.04 2.15 2.16 3ijpA1 GLN 78 HB3 -0.00 0.08 -0.00 -0.04 2.02 2.05 3ijpA1 GLN 78 HG2 0.01 0.09 0.02 -0.04 2.40 2.48 3ijpA1 GLN 78 HG3 0.03 -0.01 0.02 -0.04 2.39 2.39 3ijpA1 GLN 78 HE21 -0.02 0.09 0.01 -0.04 6.97 7.00 3ijpA1 GLN 78 HE22 0.02 -0.04 -0.05 -0.04 7.69 7.58 3ijpA1 ALA 79 H -0.04 0.07 -0.19 -0.55 8.40 7.69 3ijpA1 ALA 79 HA -0.26 0.11 0.38 -0.75 4.34 3.82 3ijpA1 ALA 79 HB3 -0.09 0.01 0.07 -0.04 1.41 1.36 3ijpA1 SER 80 H 0.05 0.44 -0.20 -0.55 8.46 8.21 3ijpA1 SER 80 HA 0.29 0.04 0.29 -0.75 4.49 4.36 3ijpA1 SER 80 HB2 0.36 0.06 -0.04 -0.04 3.95 4.29 3ijpA1 SER 80 HB3 0.36 0.08 -0.11 -0.04 3.93 4.22 3ijpA1 VAL 81 H 0.19 0.43 -0.18 -0.55 8.24 8.13 3ijpA1 VAL 81 HA 0.21 0.08 0.45 -0.75 4.13 4.11 3ijpA1 VAL 81 HB 0.13 0.08 0.15 -0.04 2.12 2.44 3ijpA1 VAL 81 HG13 0.24 0.01 -0.10 -0.04 0.97 1.07 3ijpA1 VAL 81 HG23 0.20 0.02 0.03 -0.04 0.95 1.15 3ijpA1 LEU 82 H -0.03 0.40 -0.20 -0.55 8.37 7.99 3ijpA1 LEU 82 HA -0.06 0.04 0.34 -0.75 4.35 3.92 3ijpA1 LEU 82 HB2 -0.06 -0.00 0.10 -0.04 1.64 1.63 3ijpA1 LEU 82 HB3 -0.27 0.14 0.19 -0.04 1.64 1.66 3ijpA1 LEU 82 HG 0.26 -0.01 -0.21 -0.04 1.64 1.65 3ijpA1 LEU 82 HD13 -0.05 0.00 0.02 -0.04 0.93 0.85 3ijpA1 LEU 82 HD23 0.02 -0.02 -0.02 -0.04 0.89 0.84 3ijpA1 TYR 83 H -0.08 0.41 -0.18 -0.55 8.29 7.89 3ijpA1 TYR 83 HA 0.22 0.03 0.33 -0.75 4.56 4.38 3ijpA1 TYR 83 HB2 0.03 0.02 -0.01 -0.04 3.06 3.06 3ijpA1 TYR 83 HB3 -0.21 0.02 -0.05 -0.04 2.98 2.70 3ijpA1 TYR 83 HD2 0.28 -0.02 -0.18 -0.04 7.15 7.20 3ijpA1 TYR 83 HE2 0.10 -0.07 -0.11 -0.04 6.85 6.73 3ijpA1 ALA 84 H 0.08 0.44 -0.30 -0.55 8.40 8.07 3ijpA1 ALA 84 HA -0.04 0.07 0.50 -0.75 4.34 4.11 3ijpA1 ALA 84 HB3 0.20 0.02 0.05 -0.04 1.41 1.65 3ijpA1 ASN 85 H -0.63 0.50 -0.15 -0.55 8.53 7.70 3ijpA1 ASN 85 HA -1.42 0.06 0.53 -0.75 4.76 3.18 3ijpA1 ASN 85 HB2 -0.51 -0.03 0.08 -0.04 2.88 2.37 3ijpA1 ASN 85 HB3 -0.38 0.17 0.17 -0.04 2.79 2.70 3ijpA1 ASN 85 HD21 -0.30 -0.01 -0.12 -0.04 7.03 6.55 3ijpA1 ASN 85 HD22 -0.55 0.01 -0.12 -0.04 7.74 7.04 3ijpA1 TYR 86 H -0.11 0.36 -0.14 -0.55 8.29 7.85 3ijpA1 TYR 86 HA -0.08 0.02 0.38 -0.75 4.56 4.12 3ijpA1 TYR 86 HB2 -0.14 0.05 0.06 -0.04 3.06 2.99 3ijpA1 TYR 86 HB3 -0.10 0.05 -0.14 -0.04 2.98 2.75 3ijpA1 TYR 86 HD2 0.22 0.05 -0.12 -0.04 7.15 7.27 3ijpA1 TYR 86 HE2 0.13 -0.04 -0.09 -0.04 6.85 6.81 3ijpA1 ALA 87 H -0.24 0.53 -0.25 -0.55 8.40 7.89 3ijpA1 ALA 87 HA -0.19 -0.01 0.36 -0.75 4.34 3.74 3ijpA1 ALA 87 HB3 -0.18 0.07 0.00 -0.04 1.41 1.25 3ijpA1 ALA 88 H -0.17 0.58 -0.16 -0.55 8.40 8.10 3ijpA1 ALA 88 HA 0.10 0.08 0.43 -0.75 4.34 4.19 3ijpA1 ALA 88 HB3 0.08 -0.01 0.13 -0.04 1.41 1.57 3ijpA1 GLN 89 H -0.11 0.57 -0.04 -0.55 8.47 8.34 3ijpA1 GLN 89 HA -0.08 -0.01 0.23 -0.75 4.36 3.74 3ijpA1 GLN 89 HB2 -0.02 0.02 0.12 -0.04 2.15 2.23 3ijpA1 GLN 89 HB3 -0.02 -0.05 -0.01 -0.04 2.02 1.90 3ijpA1 GLN 89 HG2 -0.10 -0.03 0.01 -0.04 2.40 2.24 3ijpA1 GLN 89 HG3 -0.15 0.13 -0.00 -0.04 2.39 2.33 3ijpA1 GLN 89 HE21 -0.04 -0.06 -0.03 -0.04 6.97 6.80 3ijpA1 GLN 89 HE22 -0.05 0.04 -0.01 -0.04 7.69 7.64 3ijpA1 LYS 90 H -0.02 0.53 -0.27 -0.55 8.42 8.10 3ijpA1 LYS 90 HA 0.02 0.13 0.78 -0.75 4.32 4.49 3ijpA1 LYS 90 HB2 -0.01 0.03 -0.01 -0.04 1.87 1.84 3ijpA1 LYS 90 HB3 0.02 0.03 0.10 -0.04 1.79 1.91 3ijpA1 LYS 90 HG2 0.07 -0.01 -0.08 -0.04 1.46 1.39 3ijpA1 LYS 90 HG3 0.09 -0.10 -0.14 -0.04 1.46 1.27 3ijpA1 LYS 90 HD2 0.14 -0.04 -0.10 -0.04 1.69 1.65 3ijpA1 LYS 90 HD3 0.11 0.17 -0.08 -0.04 1.68 1.84 3ijpA1 LYS 90 HE2 0.35 -0.08 -0.09 -0.04 2.99 3.13 3ijpA1 LYS 90 HE3 0.22 -0.09 -0.13 -0.04 2.99 2.94 3ijpA1 SER 91 H 0.01 0.36 -0.36 -0.55 8.46 7.92 3ijpA1 SER 91 HA 0.04 0.10 0.39 -0.75 4.49 4.26 3ijpA1 SER 91 HB2 0.02 0.06 -0.02 -0.04 3.95 3.97 3ijpA1 SER 91 HB3 0.03 -0.06 0.24 -0.04 3.93 4.10 3ijpA1 LEU 92 H -0.03 0.35 0.01 -0.55 8.37 8.16 3ijpA1 LEU 92 HA -0.01 0.24 0.83 -0.75 4.35 4.66 3ijpA1 LEU 92 HB2 -0.16 -0.15 -0.06 -0.04 1.64 1.23 3ijpA1 LEU 92 HB3 -0.10 -0.07 -0.16 -0.04 1.64 1.27 3ijpA1 LEU 92 HG -0.06 0.05 -0.33 -0.04 1.64 1.27 3ijpA1 LEU 92 HD13 -0.18 -0.01 -0.16 -0.04 0.93 0.53 3ijpA1 LEU 92 HD23 -0.01 0.02 -0.15 -0.04 0.89 0.71 3ijpA1 ILE 93 H 0.02 0.39 0.22 -0.55 8.25 8.34 3ijpA1 ILE 93 HA 0.09 0.29 0.85 -0.75 4.18 4.65 3ijpA1 ILE 93 HB 0.11 0.10 0.12 -0.04 1.89 2.17 3ijpA1 ILE 93 HG12 0.11 -0.11 -0.43 -0.04 1.49 1.02 3ijpA1 ILE 93 HG13 0.11 -0.01 -0.11 -0.04 1.21 1.17 3ijpA1 ILE 93 HG23 0.05 0.08 0.03 -0.04 0.93 1.04 3ijpA1 ILE 93 HD13 0.07 -0.05 -0.01 -0.04 0.88 0.84 3ijpA1 HIS 94 H 0.16 0.59 0.32 -0.55 8.41 8.93 3ijpA1 HIS 94 HA -0.00 0.12 0.90 -0.75 4.63 4.90 3ijpA1 HIS 94 HB2 -0.02 0.13 -0.16 -0.04 3.26 3.17 3ijpA1 HIS 94 HB3 0.03 -0.03 0.11 -0.04 3.20 3.27 3ijpA1 HIS 94 HD2 0.01 0.18 -0.11 -0.04 6.97 7.01 3ijpA1 HIS 94 HE1 0.12 0.14 -0.09 -0.04 7.75 7.88 3ijpA1 ILE 95 H 0.15 0.75 0.26 -0.55 8.25 8.86 3ijpA1 ILE 95 HA -0.02 0.25 0.96 -0.75 4.18 4.62 3ijpA1 ILE 95 HB 0.09 -0.13 0.24 -0.04 1.89 2.05 3ijpA1 ILE 95 HG12 0.10 0.04 -0.15 -0.04 1.49 1.44 3ijpA1 ILE 95 HG13 0.10 0.02 -0.10 -0.04 1.21 1.19 3ijpA1 ILE 95 HG23 0.03 -0.02 -0.11 -0.04 0.93 0.79 3ijpA1 ILE 95 HD13 0.10 0.02 -0.28 -0.04 0.88 0.68 3ijpA1 ILE 96 H -0.17 0.76 0.23 -0.55 8.25 8.52 3ijpA1 ILE 96 HA -0.23 0.14 0.86 -0.75 4.18 4.20 3ijpA1 ILE 96 HB -0.17 0.00 0.19 -0.04 1.89 1.87 3ijpA1 ILE 96 HG12 -1.01 -0.03 -0.20 -0.04 1.49 0.21 3ijpA1 ILE 96 HG13 -0.65 0.13 -0.27 -0.04 1.21 0.37 3ijpA1 ILE 96 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.80 3ijpA1 ILE 96 HD13 -0.18 -0.00 -0.12 -0.04 0.88 0.53 3ijpA1 GLY 97 H -0.59 0.63 0.31 -0.55 8.43 8.23 3ijpA1 GLY 97 HA2 -0.43 0.30 0.83 -0.51 4.01 4.20 3ijpA1 GLY 97 HA3 -1.66 -0.08 0.27 -0.51 4.01 2.03 3ijpA1 THR 98 H -0.21 0.17 0.14 -0.55 8.28 7.84 3ijpA1 THR 98 HA -0.10 -0.02 0.32 -0.75 4.39 3.84 3ijpA1 THR 98 HB 0.01 0.08 -0.15 -0.04 4.32 4.22 3ijpA1 THR 98 HG23 -0.28 0.04 -0.42 -0.04 1.22 0.52 3ijpA1 THR 99 H -0.17 0.15 0.17 -0.55 8.28 7.88 3ijpA1 THR 99 HA -0.12 0.19 0.75 -0.75 4.39 4.46 3ijpA1 THR 99 HB -0.08 -0.06 0.16 -0.04 4.32 4.29 3ijpA1 THR 99 HG23 -0.07 0.06 -0.07 -0.04 1.22 1.10 3ijpA1 GLY 100 H -0.10 0.16 0.14 -0.55 8.43 8.08 3ijpA1 GLY 100 HA2 -0.10 0.11 0.26 -0.51 4.01 3.78 3ijpA1 GLY 100 HA3 -0.17 0.14 0.66 -0.51 4.01 4.13 3ijpA1 PHE 101 H -0.06 -0.02 -0.04 -0.55 8.34 7.67 3ijpA1 PHE 101 HA -0.02 0.01 0.44 -0.75 4.62 4.29 3ijpA1 PHE 101 HB2 -0.03 0.01 -0.00 -0.04 3.15 3.08 3ijpA1 PHE 101 HB3 -0.02 0.07 -0.06 -0.04 3.06 3.01 3ijpA1 PHE 101 HD2 -0.02 -0.03 -0.09 -0.04 7.28 7.10 3ijpA1 PHE 101 HE2 -0.03 0.18 -0.15 -0.04 7.38 7.35 3ijpA1 PHE 101 HZ -0.02 -0.04 -0.20 -0.04 7.32 7.02 3ijpA1 SER 102 H 0.12 0.04 0.15 -0.55 8.46 8.23 3ijpA1 SER 102 HA 0.03 0.24 0.66 -0.75 4.49 4.67 3ijpA1 SER 102 HB2 0.02 0.01 0.18 -0.04 3.95 4.11 3ijpA1 SER 102 HB3 0.03 0.14 0.14 -0.04 3.93 4.19 3ijpA1 LYS 103 H 0.01 0.22 0.14 -0.55 8.42 8.23 3ijpA1 LYS 103 HA -0.01 0.14 0.36 -0.75 4.32 4.06 3ijpA1 THR 104 H -0.00 0.11 -0.02 -0.55 8.28 7.81 3ijpA1 THR 104 HA -0.03 0.15 0.45 -0.75 4.39 4.21 3ijpA1 THR 104 HB 0.01 -0.07 0.05 -0.04 4.32 4.27 3ijpA1 THR 104 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.14 3ijpA1 GLU 105 H 0.03 0.02 -0.41 -0.55 8.60 7.70 3ijpA1 GLU 105 HA 0.03 0.09 0.30 -0.75 4.29 3.95 3ijpA1 GLU 105 HB2 0.19 -0.01 0.10 -0.04 2.09 2.33 3ijpA1 GLU 105 HB3 0.24 0.04 -0.01 -0.04 1.99 2.22 3ijpA1 GLU 105 HG2 0.12 0.08 -0.02 -0.04 2.34 2.48 3ijpA1 GLU 105 HG3 0.08 -0.04 -0.01 -0.04 2.34 2.32 3ijpA1 GLU 106 H -0.03 0.47 -0.23 -0.55 8.60 8.27 3ijpA1 GLU 106 HA -0.24 0.00 0.36 -0.75 4.29 3.66 3ijpA1 GLU 106 HB2 -0.04 0.10 0.08 -0.04 2.09 2.19 3ijpA1 GLU 106 HB3 -0.08 0.05 -0.05 -0.04 1.99 1.87 3ijpA1 GLU 106 HG2 -0.13 0.03 -0.02 -0.04 2.34 2.18 3ijpA1 GLU 106 HG3 -0.24 -0.09 -0.06 -0.04 2.34 1.91 3ijpA1 ALA 107 H -0.07 0.43 -0.26 -0.55 8.40 7.96 3ijpA1 ALA 107 HA -0.09 0.05 0.45 -0.75 4.34 4.00 3ijpA1 ALA 107 HB3 -0.06 0.02 0.10 -0.04 1.41 1.42 3ijpA1 GLN 108 H -0.11 0.49 -0.13 -0.55 8.47 8.18 3ijpA1 GLN 108 HA -0.32 0.05 0.43 -0.75 4.36 3.77 3ijpA1 GLN 108 HB2 -0.05 0.07 0.15 -0.04 2.15 2.28 3ijpA1 GLN 108 HB3 -0.25 -0.02 -0.02 -0.04 2.02 1.69 3ijpA1 GLN 108 HG2 -0.13 0.00 -0.00 -0.04 2.40 2.23 3ijpA1 GLN 108 HG3 -0.05 0.06 -0.02 -0.04 2.39 2.34 3ijpA1 GLN 108 HE21 0.13 -0.00 -0.04 -0.04 6.97 7.01 3ijpA1 GLN 108 HE22 -0.09 0.03 -0.02 -0.04 7.69 7.57 3ijpA1 ILE 109 H -0.13 0.52 -0.08 -0.55 8.25 8.01 3ijpA1 ILE 109 HA 0.21 0.02 0.41 -0.75 4.18 4.07 3ijpA1 ILE 109 HB -0.20 0.08 0.08 -0.04 1.89 1.81 3ijpA1 ILE 109 HG12 0.00 -0.01 -0.05 -0.04 1.49 1.39 3ijpA1 ILE 109 HG13 -0.10 0.08 0.01 -0.04 1.21 1.16 3ijpA1 ILE 109 HG23 -0.08 -0.00 -0.14 -0.04 0.93 0.67 3ijpA1 ILE 109 HD13 -0.82 -0.05 -0.17 -0.04 0.88 -0.19 3ijpA1 ALA 110 H -0.13 0.46 -0.26 -0.55 8.40 7.92 3ijpA1 ALA 110 HA -0.09 0.02 0.46 -0.75 4.34 3.98 3ijpA1 ALA 110 HB3 -0.10 0.02 0.10 -0.04 1.41 1.39 3ijpA1 ASP 111 H -0.20 0.45 -0.07 -0.55 8.40 8.03 3ijpA1 ASP 111 HA -0.13 0.01 0.43 -0.75 4.63 4.20 3ijpA1 ASP 111 HB2 -0.53 0.14 0.19 -0.04 2.71 2.47 3ijpA1 ASP 111 HB3 -0.13 -0.03 0.03 -0.04 2.70 2.52 3ijpA1 PHE 112 H -0.32 0.50 -0.17 -0.55 8.34 7.79 3ijpA1 PHE 112 HA 0.31 0.01 0.25 -0.75 4.62 4.44 3ijpA1 PHE 112 HB2 0.06 0.05 0.02 -0.04 3.15 3.24 3ijpA1 PHE 112 HB3 0.11 0.05 -0.03 -0.04 3.06 3.15 3ijpA1 PHE 112 HD2 0.06 -0.03 -0.10 -0.04 7.28 7.17 3ijpA1 PHE 112 HE2 -0.01 -0.06 -0.07 -0.04 7.38 7.20 3ijpA1 PHE 112 HZ -0.01 -0.06 -0.05 -0.04 7.32 7.15 3ijpA1 ALA 113 H 0.04 0.38 -0.42 -0.55 8.40 7.86 3ijpA1 ALA 113 HA 0.08 0.10 0.44 -0.75 4.34 4.20 3ijpA1 ALA 113 HB3 -0.05 -0.04 -0.08 -0.04 1.41 1.20 3ijpA1 LYS 114 H -0.16 0.52 -0.29 -0.55 8.42 7.94 3ijpA1 LYS 114 HA -0.19 0.01 0.57 -0.75 4.32 3.95 3ijpA1 LYS 114 HB2 -0.99 0.12 0.10 -0.04 1.87 1.06 3ijpA1 LYS 114 HB3 -0.54 -0.07 0.07 -0.04 1.79 1.20 3ijpA1 LYS 114 HG2 -0.19 -0.06 0.04 -0.04 1.46 1.21 3ijpA1 LYS 114 HG3 -0.21 0.12 0.12 -0.04 1.46 1.45 3ijpA1 LYS 114 HD2 -0.20 -0.03 0.02 -0.04 1.69 1.45 3ijpA1 LYS 114 HD3 -0.13 -0.07 0.01 -0.04 1.68 1.45 3ijpA1 LYS 114 HE2 -0.12 -0.03 0.10 -0.04 2.99 2.90 3ijpA1 LYS 114 HE3 -0.28 0.06 0.03 -0.04 2.99 2.75 3ijpA1 TYR 115 H 0.01 0.42 -0.22 -0.55 8.29 7.94 3ijpA1 TYR 115 HA 0.04 0.15 0.86 -0.75 4.56 4.85 3ijpA1 TYR 115 HB2 0.07 0.02 0.06 -0.04 3.06 3.18 3ijpA1 TYR 115 HB3 0.04 0.03 0.14 -0.04 2.98 3.15 3ijpA1 TYR 115 HD2 0.09 0.05 0.01 -0.04 7.15 7.27 3ijpA1 TYR 115 HE2 0.03 -0.06 -0.11 -0.04 6.85 6.67 3ijpA1 THR 116 H 0.12 0.24 0.03 -0.55 8.28 8.12 3ijpA1 THR 116 HA 0.10 0.14 0.51 -0.75 4.39 4.39 3ijpA1 THR 116 HB 0.11 0.10 -0.23 -0.04 4.32 4.26 3ijpA1 THR 116 HG23 0.13 -0.02 -0.36 -0.04 1.22 0.93 3ijpA1 THR 117 H 0.11 0.24 0.03 -0.55 8.28 8.11 3ijpA1 THR 117 HA 0.24 0.17 0.92 -0.75 4.39 4.96 3ijpA1 THR 117 HB 0.13 -0.06 0.09 -0.04 4.32 4.44 3ijpA1 THR 117 HG23 0.28 -0.02 -0.21 -0.04 1.22 1.23 3ijpA1 ILE 118 H 0.20 0.80 0.37 -0.55 8.25 9.07 3ijpA1 ILE 118 HA 0.12 0.24 1.07 -0.75 4.18 4.86 3ijpA1 ILE 118 HB 0.04 -0.01 0.17 -0.04 1.89 2.05 3ijpA1 ILE 118 HG12 0.17 -0.00 -0.14 -0.04 1.49 1.48 3ijpA1 ILE 118 HG13 0.13 0.04 -0.51 -0.04 1.21 0.83 3ijpA1 ILE 118 HG23 -0.05 -0.04 -0.19 -0.04 0.93 0.62 3ijpA1 ILE 118 HD13 0.17 -0.01 -0.20 -0.04 0.88 0.79 3ijpA1 VAL 119 H 0.08 0.45 0.24 -0.55 8.24 8.46 3ijpA1 VAL 119 HA 0.10 0.15 0.88 -0.75 4.13 4.50 3ijpA1 VAL 119 HB 0.03 -0.09 0.10 -0.04 2.12 2.12 3ijpA1 VAL 119 HG13 -0.09 -0.03 -0.40 -0.04 0.97 0.40 3ijpA1 VAL 119 HG23 0.18 0.04 -0.16 -0.04 0.95 0.98 3ijpA1 LYS 120 H -0.03 0.75 0.25 -0.55 8.42 8.84 3ijpA1 LYS 120 HA -0.10 0.24 1.04 -0.75 4.32 4.75 3ijpA1 LYS 120 HB2 -0.11 0.01 -0.08 -0.04 1.87 1.65 3ijpA1 LYS 120 HB3 -0.08 0.05 0.11 -0.04 1.79 1.83 3ijpA1 LYS 120 HG2 -0.06 -0.08 -0.30 -0.04 1.46 0.99 3ijpA1 LYS 120 HG3 -0.07 0.01 -0.06 -0.04 1.46 1.30 3ijpA1 LYS 120 HD2 -0.25 0.02 -0.09 -0.04 1.69 1.32 3ijpA1 LYS 120 HD3 -0.15 0.04 -0.08 -0.04 1.68 1.45 3ijpA1 LYS 120 HE2 -0.17 -0.01 -0.13 -0.04 2.99 2.64 3ijpA1 LYS 120 HE3 -0.52 -0.03 -0.10 -0.04 2.99 2.30 3ijpA1 SER 121 H -0.09 0.69 0.23 -0.55 8.46 8.74 3ijpA1 SER 121 HA -0.05 0.07 0.74 -0.75 4.49 4.50 3ijpA1 SER 121 HB2 -0.06 -0.03 -0.18 -0.04 3.95 3.63 3ijpA1 SER 121 HB3 -0.05 0.05 -0.17 -0.04 3.93 3.71 3ijpA1 GLY 122 H -0.04 0.18 0.08 -0.55 8.43 8.11 3ijpA1 GLY 122 HA2 -0.06 0.23 0.49 -0.51 4.01 4.17 3ijpA1 GLY 122 HA3 -0.04 -0.03 0.23 -0.51 4.01 3.66 3ijpA1 ASN 123 H -0.04 0.16 -0.34 -0.55 8.53 7.76 3ijpA1 ASN 123 HA -0.04 0.10 0.41 -0.75 4.76 4.48 3ijpA1 ASN 123 HB2 -0.07 0.05 -0.24 -0.04 2.88 2.58 3ijpA1 ASN 123 HB3 -0.04 0.03 -0.02 -0.04 2.79 2.72 3ijpA1 ASN 123 HD21 0.20 0.01 -0.02 -0.04 7.03 7.19 3ijpA1 ASN 123 HD22 -0.06 0.02 0.02 -0.04 7.74 7.67 3ijpA1 MET 124 H 0.24 0.14 0.04 -0.55 8.47 8.34 3ijpA1 MET 124 HA 0.07 0.00 0.40 -0.75 4.52 4.24 3ijpA1 MET 124 HB2 0.36 0.00 0.12 -0.04 2.15 2.58 3ijpA1 MET 124 HB3 0.17 0.00 0.02 -0.04 2.03 2.18 3ijpA1 MET 124 HG2 0.14 0.00 -0.15 -0.04 2.63 2.58 3ijpA1 MET 124 HG3 0.48 0.03 -0.07 -0.04 2.56 2.96 3ijpA1 MET 124 HE3 -0.15 0.02 -0.24 -0.04 2.10 1.69 3ijpA1 SER 125 H 0.22 -0.00 -0.35 -0.55 8.46 7.78 3ijpA1 SER 125 HA 0.04 0.24 0.38 -0.75 4.49 4.41 3ijpA1 SER 125 HB2 0.03 0.03 0.03 -0.04 3.95 4.00 3ijpA1 SER 125 HB3 0.09 0.01 -0.03 -0.04 3.93 3.96 3ijpA1 LEU 126 H 0.01 0.22 0.17 -0.55 8.37 8.23 3ijpA1 LEU 126 HA -0.01 0.16 0.51 -0.75 4.35 4.25 3ijpA1 LEU 126 HB2 0.00 0.12 0.14 -0.04 1.64 1.86 3ijpA1 LEU 126 HB3 0.02 -0.06 0.15 -0.04 1.64 1.70 3ijpA1 LEU 126 HG 0.02 -0.04 -0.27 -0.04 1.64 1.30 3ijpA1 LEU 126 HD13 -0.00 0.01 0.04 -0.04 0.93 0.93 3ijpA1 LEU 126 HD23 0.01 0.03 -0.00 -0.04 0.89 0.89 3ijpA1 GLY 127 H 0.07 0.06 -0.14 -0.55 8.43 7.87 3ijpA1 GLY 127 HA2 0.08 0.15 0.24 -0.51 4.01 3.97 3ijpA1 GLY 127 HA3 0.24 0.06 0.25 -0.51 4.01 4.05 3ijpA1 VAL 128 H -0.21 0.04 -0.29 -0.55 8.24 7.24 3ijpA1 VAL 128 HA -0.18 0.12 0.49 -0.75 4.13 3.81 3ijpA1 VAL 128 HB -0.15 0.01 -0.03 -0.04 2.12 1.92 3ijpA1 VAL 128 HG13 -0.14 0.01 -0.17 -0.04 0.97 0.63 3ijpA1 VAL 128 HG23 -0.63 -0.01 -0.07 -0.04 0.95 0.20 3ijpA1 ASN 129 H -0.05 0.35 -0.28 -0.55 8.53 8.01 3ijpA1 ASN 129 HA -0.04 0.02 0.42 -0.75 4.76 4.41 3ijpA1 ASN 129 HB2 -0.03 0.13 0.07 -0.04 2.88 3.00 3ijpA1 ASN 129 HB3 -0.04 -0.00 -0.04 -0.04 2.79 2.67 3ijpA1 ASN 129 HD21 -0.02 0.29 0.01 -0.04 7.03 7.27 3ijpA1 ASN 129 HD22 -0.02 0.49 -0.08 -0.04 7.74 8.09 3ijpA1 LEU 130 H -0.01 0.49 -0.14 -0.55 8.37 8.17 3ijpA1 LEU 130 HA -0.00 0.06 0.53 -0.75 4.35 4.19 3ijpA1 LEU 130 HB2 0.01 0.02 0.07 -0.04 1.64 1.69 3ijpA1 LEU 130 HB3 0.02 0.04 0.11 -0.04 1.64 1.77 3ijpA1 LEU 130 HG 0.02 -0.01 -0.26 -0.04 1.64 1.35 3ijpA1 LEU 130 HD13 0.00 0.00 0.02 -0.04 0.93 0.92 3ijpA1 LEU 130 HD23 0.02 0.00 -0.03 -0.04 0.89 0.84 3ijpA1 LEU 131 H 0.01 0.48 -0.20 -0.55 8.37 8.11 3ijpA1 LEU 131 HA 0.04 0.03 0.32 -0.75 4.35 3.98 3ijpA1 LEU 131 HB2 0.07 0.08 0.06 -0.04 1.64 1.81 3ijpA1 LEU 131 HB3 0.00 -0.00 0.12 -0.04 1.64 1.72 3ijpA1 LEU 131 HG 0.06 -0.01 -0.26 -0.04 1.64 1.38 3ijpA1 LEU 131 HD13 0.08 0.01 -0.12 -0.04 0.93 0.86 3ijpA1 LEU 131 HD23 0.10 -0.00 -0.27 -0.04 0.89 0.68 3ijpA1 ALA 132 H -0.01 0.55 -0.26 -0.55 8.40 8.14 3ijpA1 ALA 132 HA 0.02 0.00 0.36 -0.75 4.34 3.97 3ijpA1 ALA 132 HB3 -0.01 0.02 0.04 -0.04 1.41 1.41 3ijpA1 ASN 133 H 0.00 0.37 -0.22 -0.55 8.53 8.14 3ijpA1 ASN 133 HA 0.01 0.04 0.49 -0.75 4.76 4.54 3ijpA1 ASN 133 HB2 -0.00 0.07 0.20 -0.04 2.88 3.10 3ijpA1 ASN 133 HB3 0.00 0.10 0.05 -0.04 2.79 2.90 3ijpA1 ASN 133 HD21 -0.00 0.02 0.01 -0.04 7.03 7.01 3ijpA1 ASN 133 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.70 3ijpA1 LEU 134 H 0.02 0.42 -0.20 -0.55 8.37 8.06 3ijpA1 LEU 134 HA -0.01 0.04 0.41 -0.75 4.35 4.04 3ijpA1 LEU 134 HB2 0.03 0.07 0.12 -0.04 1.64 1.81 3ijpA1 LEU 134 HB3 -0.00 -0.03 0.02 -0.04 1.64 1.59 3ijpA1 LEU 134 HG 0.01 0.19 0.00 -0.04 1.64 1.80 3ijpA1 LEU 134 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 3ijpA1 LEU 134 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 3ijpA1 VAL 135 H 0.05 0.56 -0.13 -0.55 8.24 8.17 3ijpA1 VAL 135 HA 0.17 0.02 0.43 -0.75 4.13 3.99 3ijpA1 VAL 135 HB 0.07 0.09 0.14 -0.04 2.12 2.38 3ijpA1 VAL 135 HG13 0.15 0.01 -0.19 -0.04 0.97 0.90 3ijpA1 VAL 135 HG23 0.12 0.02 -0.02 -0.04 0.95 1.03 3ijpA1 LYS 136 H 0.04 0.47 -0.20 -0.55 8.42 8.18 3ijpA1 LYS 136 HA 0.05 0.14 0.42 -0.75 4.32 4.18 3ijpA1 LYS 136 HB2 0.02 -0.05 0.13 -0.04 1.87 1.94 3ijpA1 LYS 136 HB3 0.01 0.07 0.17 -0.04 1.79 2.00 3ijpA1 LYS 136 HG2 0.01 0.00 -0.21 -0.04 1.46 1.21 3ijpA1 LYS 136 HG3 0.02 -0.01 -0.00 -0.04 1.46 1.43 3ijpA1 LYS 136 HD2 0.01 0.03 -0.10 -0.04 1.69 1.59 3ijpA1 LYS 136 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.61 3ijpA1 LYS 136 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 3ijpA1 LYS 136 HE3 0.01 0.01 0.02 -0.04 2.99 2.98 3ijpA1 ARG 137 H -0.01 0.48 -0.08 -0.55 8.46 8.30 3ijpA1 ARG 137 HA -0.03 0.06 0.47 -0.75 4.34 4.08 3ijpA1 ARG 137 HB2 -0.04 0.08 0.15 -0.04 1.90 2.05 3ijpA1 ARG 137 HB3 -0.05 -0.03 0.02 -0.04 1.80 1.69 3ijpA1 ARG 137 HG2 -0.02 -0.01 0.05 -0.04 1.67 1.64 3ijpA1 ARG 137 HG3 -0.01 0.12 0.10 -0.04 1.67 1.83 3ijpA1 ARG 137 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.11 3ijpA1 ARG 137 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.14 3ijpA1 ALA 138 H -0.07 0.49 -0.25 -0.55 8.40 8.03 3ijpA1 ALA 138 HA -0.28 -0.01 0.35 -0.75 4.34 3.64 3ijpA1 ALA 138 HB3 -0.57 -0.01 0.07 -0.04 1.41 0.87 3ijpA1 ALA 139 H 0.03 0.55 -0.18 -0.55 8.40 8.26 3ijpA1 ALA 139 HA 0.20 0.03 0.29 -0.75 4.34 4.10 3ijpA1 ALA 139 HB3 0.18 -0.03 0.12 -0.04 1.41 1.63 3ijpA1 LYS 140 H -0.02 0.30 -0.34 -0.55 8.42 7.80 3ijpA1 LYS 140 HA 0.00 0.25 0.66 -0.75 4.32 4.48 3ijpA1 LYS 140 HB2 -0.00 -0.00 0.17 -0.04 1.87 2.00 3ijpA1 LYS 140 HB3 -0.03 0.00 0.15 -0.04 1.79 1.87 3ijpA1 LYS 140 HG2 -0.02 -0.07 -0.15 -0.04 1.46 1.19 3ijpA1 LYS 140 HG3 -0.00 0.04 0.09 -0.04 1.46 1.54 3ijpA1 LYS 140 HD2 -0.00 0.04 0.04 -0.04 1.69 1.73 3ijpA1 LYS 140 HD3 -0.01 -0.06 0.00 -0.04 1.68 1.58 3ijpA1 LYS 140 HE2 -0.00 -0.06 -0.01 -0.04 2.99 2.88 3ijpA1 LYS 140 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 3ijpA1 ALA 141 H -0.10 0.44 -0.07 -0.55 8.40 8.13 3ijpA1 ALA 141 HA -0.06 0.01 0.43 -0.75 4.34 3.96 3ijpA1 ALA 141 HB3 -0.13 -0.03 0.09 -0.04 1.41 1.30 3ijpA1 LEU 142 H -0.15 0.50 -0.19 -0.55 8.37 7.99 3ijpA1 LEU 142 HA -0.18 -0.00 0.74 -0.75 4.35 4.15 3ijpA1 LEU 142 HB2 -0.23 0.09 0.08 -0.04 1.64 1.54 3ijpA1 LEU 142 HB3 -0.51 -0.05 -0.02 -0.04 1.64 1.02 3ijpA1 LEU 142 HG -0.49 0.04 -0.05 -0.04 1.64 1.10 3ijpA1 LEU 142 HD13 -0.83 -0.03 -0.07 -0.04 0.93 -0.05 3ijpA1 LEU 142 HD23 -0.96 -0.01 -0.09 -0.04 0.89 -0.21 3ijpA1 ASP 143 H 0.07 0.03 0.12 -0.55 8.40 8.07 3ijpA1 ASP 143 HA 0.06 0.29 0.50 -0.75 4.63 4.72 3ijpA1 ASP 143 HB2 0.06 -0.09 0.17 -0.04 2.71 2.81 3ijpA1 ASP 143 HB3 0.05 0.12 0.10 -0.04 2.70 2.93 3ijpA1 ASP 144 H 0.07 0.15 0.14 -0.55 8.40 8.21 3ijpA1 ASP 144 HA 0.12 0.36 0.31 -0.75 4.63 4.67 3ijpA1 ASP 144 HB2 0.05 -0.10 0.20 -0.04 2.71 2.81 3ijpA1 ASP 144 HB3 0.06 0.12 0.11 -0.04 2.70 2.95 3ijpA1 ASP 145 H 0.11 0.01 -0.55 -0.55 8.40 7.42 3ijpA1 ASP 145 HA -0.00 0.09 0.69 -0.75 4.63 4.65 3ijpA1 ASP 145 HB2 0.09 -0.00 -0.03 -0.04 2.71 2.73 3ijpA1 ASP 145 HB3 -0.09 -0.05 0.01 -0.04 2.70 2.53 3ijpA1 PHE 146 H 0.33 0.66 -0.07 -0.55 8.34 8.70 3ijpA1 PHE 146 HA 0.05 0.16 0.58 -0.75 4.62 4.66 3ijpA1 PHE 146 HB2 0.11 0.26 -0.00 -0.04 3.15 3.47 3ijpA1 PHE 146 HB3 0.20 -0.08 -0.24 -0.04 3.06 2.90 3ijpA1 PHE 146 HD2 0.07 -0.00 -0.33 -0.04 7.28 6.99 3ijpA1 PHE 146 HE2 0.02 0.00 -0.11 -0.04 7.38 7.25 3ijpA1 PHE 146 HZ 0.00 0.01 -0.09 -0.04 7.32 7.21 3ijpA1 ASP 147 H 0.03 0.75 0.15 -0.55 8.40 8.78 3ijpA1 ASP 147 HA 0.02 0.11 0.52 -0.75 4.63 4.53 3ijpA1 ASP 147 HB2 -0.01 -0.02 0.19 -0.04 2.71 2.82 3ijpA1 ASP 147 HB3 -0.03 -0.01 -0.03 -0.04 2.70 2.59 3ijpA1 ILE 148 H -0.05 0.29 0.22 -0.55 8.25 8.16 3ijpA1 ILE 148 HA -0.32 0.32 0.89 -0.75 4.18 4.32 3ijpA1 ILE 148 HB -0.16 0.00 0.14 -0.04 1.89 1.83 3ijpA1 ILE 148 HG12 -0.30 -0.01 -0.14 -0.04 1.49 0.99 3ijpA1 ILE 148 HG13 -0.01 0.12 -0.00 -0.04 1.21 1.28 3ijpA1 ILE 148 HG23 -0.46 -0.04 -0.16 -0.04 0.93 0.22 3ijpA1 ILE 148 HD13 0.03 0.01 -0.05 -0.04 0.88 0.82 3ijpA1 GLU 149 H -0.25 0.60 0.33 -0.55 8.60 8.74 3ijpA1 GLU 149 HA -0.19 0.04 0.85 -0.75 4.29 4.24 3ijpA1 GLU 149 HB2 -0.09 0.09 -0.23 -0.04 2.09 1.81 3ijpA1 GLU 149 HB3 -0.08 -0.08 0.11 -0.04 1.99 1.90 3ijpA1 GLU 149 HG2 -0.05 0.01 -0.10 -0.04 2.34 2.16 3ijpA1 GLU 149 HG3 -0.05 -0.05 -0.11 -0.04 2.34 2.10 3ijpA1 ILE 150 H -0.30 0.78 0.34 -0.55 8.25 8.52 3ijpA1 ILE 150 HA -0.08 0.23 1.12 -0.75 4.18 4.70 3ijpA1 ILE 150 HB -0.61 0.07 0.24 -0.04 1.89 1.56 3ijpA1 ILE 150 HG12 -0.15 -0.02 -0.06 -0.04 1.49 1.23 3ijpA1 ILE 150 HG13 -0.32 -0.03 -0.27 -0.04 1.21 0.55 3ijpA1 ILE 150 HG23 0.06 -0.03 -0.10 -0.04 0.93 0.82 3ijpA1 ILE 150 HD13 -0.29 0.02 -0.13 -0.04 0.88 0.43 3ijpA1 TYR 151 H 0.12 0.75 0.47 -0.55 8.29 9.09 3ijpA1 TYR 151 HA 0.01 0.29 1.11 -0.75 4.56 5.21 3ijpA1 TYR 151 HB2 -0.02 0.01 -0.06 -0.04 3.06 2.96 3ijpA1 TYR 151 HB3 -0.01 -0.00 0.10 -0.04 2.98 3.03 3ijpA1 TYR 151 HD2 -0.01 -0.06 -0.22 -0.04 7.15 6.82 3ijpA1 TYR 151 HE2 -0.02 -0.03 -0.18 -0.04 6.85 6.58 3ijpA1 GLU 152 H -0.59 0.51 0.44 -0.55 8.60 8.41 3ijpA1 GLU 152 HA -0.48 0.23 0.67 -0.75 4.29 3.96 3ijpA1 GLU 152 HB2 -0.48 0.03 0.23 -0.04 2.09 1.84 3ijpA1 GLU 152 HB3 -0.25 0.00 0.18 -0.04 1.99 1.88 3ijpA1 GLU 152 HG2 0.11 -0.14 0.01 -0.04 2.34 2.28 3ijpA1 GLU 152 HG3 -0.08 0.16 0.14 -0.04 2.34 2.52 3ijpA1 MET 153 H -0.45 0.49 0.37 -0.55 8.47 8.33 3ijpA1 MET 153 HA -0.20 0.37 0.85 -0.75 4.52 4.78 3ijpA1 MET 153 HB2 -0.06 0.02 -0.02 -0.04 2.15 2.06 3ijpA1 MET 153 HB3 -0.08 -0.10 0.09 -0.04 2.03 1.90 3ijpA1 MET 153 HG2 -0.03 -0.02 -0.26 -0.04 2.63 2.27 3ijpA1 MET 153 HG3 -0.03 0.09 -0.13 -0.04 2.56 2.45 3ijpA1 MET 153 HE3 0.03 0.01 -0.23 -0.04 2.10 1.87 3ijpA1 HIS 154 H 0.00 0.62 0.32 -0.55 8.41 8.81 3ijpA1 HIS 154 HA 0.01 0.11 0.55 -0.75 4.63 4.54 3ijpA1 HIS 154 HB2 -0.16 0.05 0.06 -0.04 3.26 3.17 3ijpA1 HIS 154 HB3 -0.15 0.00 0.16 -0.04 3.20 3.17 3ijpA1 HIS 154 HD2 0.11 0.25 0.16 -0.04 6.97 7.43 3ijpA1 HIS 154 HE1 -0.10 -0.11 -0.01 -0.04 7.75 7.49 3ijpA1 HIS 155 H 0.31 0.48 0.16 -0.55 8.41 8.82 3ijpA1 HIS 155 HA 0.04 0.21 0.22 -0.75 4.63 4.34 3ijpA1 HIS 155 HB2 0.04 0.07 0.12 -0.04 3.26 3.45 3ijpA1 HIS 155 HB3 0.05 0.05 -0.13 -0.04 3.20 3.12 3ijpA1 HIS 155 HD2 0.14 0.21 0.14 -0.04 6.97 7.41 3ijpA1 HIS 155 HE1 0.02 0.05 -0.20 -0.04 7.75 7.57 3ijpA1 ALA 156 H 0.11 0.61 -0.03 -0.55 8.40 8.55 3ijpA1 ALA 156 HA -0.00 0.04 0.17 -0.75 4.34 3.80 3ijpA1 ALA 156 HB3 0.04 -0.02 0.06 -0.04 1.41 1.45 3ijpA1 ASN 157 H 0.22 0.04 -0.33 -0.55 8.53 7.91 3ijpA1 ASN 157 HA 0.03 0.25 0.60 -0.75 4.76 4.88 3ijpA1 ASN 157 HB2 0.25 -0.05 -0.02 -0.04 2.88 3.02 3ijpA1 ASN 157 HB3 0.09 -0.01 0.12 -0.04 2.79 2.96 3ijpA1 ASN 157 HD21 0.06 0.03 -0.01 -0.04 7.03 7.06 3ijpA1 ASN 157 HD22 0.09 -0.03 -0.00 -0.04 7.74 7.75 3ijpA1 LYS 158 H -0.39 0.41 -0.31 -0.55 8.42 7.57 3ijpA1 LYS 158 HA -0.13 -0.06 0.58 -0.75 4.32 3.95 3ijpA1 LYS 158 HB2 -0.81 -0.05 0.07 -0.04 1.87 1.04 3ijpA1 LYS 158 HB3 -0.32 0.12 0.01 -0.04 1.79 1.55 3ijpA1 LYS 158 HG2 -0.22 0.16 -0.19 -0.04 1.46 1.17 3ijpA1 LYS 158 HG3 -0.18 -0.15 0.10 -0.04 1.46 1.18 3ijpA1 LYS 158 HD2 -0.44 -0.01 0.06 -0.04 1.69 1.26 3ijpA1 LYS 158 HD3 -0.58 0.03 -0.00 -0.04 1.68 1.09 3ijpA1 LYS 158 HE2 -0.66 -0.14 0.06 -0.04 2.99 2.21 3ijpA1 LYS 158 HE3 -0.28 0.20 0.02 -0.04 2.99 2.90 3ijpA1 VAL 159 H -0.07 -0.01 0.21 -0.55 8.24 7.81 3ijpA1 VAL 159 HA -0.05 0.19 0.40 -0.75 4.13 3.92 3ijpA1 VAL 159 HB -0.05 -0.10 0.20 -0.04 2.12 2.13 3ijpA1 VAL 159 HG13 -0.05 -0.01 -0.10 -0.04 0.97 0.77 3ijpA1 VAL 159 HG23 -0.01 0.03 0.06 -0.04 0.95 0.98 3ijpA1 ASP 160 H -0.11 -0.05 0.02 -0.55 8.40 7.72 3ijpA1 ASP 160 HA -0.08 0.24 0.68 -0.75 4.63 4.71 3ijpA1 ASP 160 HB2 -0.10 0.10 -0.06 -0.04 2.71 2.61 3ijpA1 ASP 160 HB3 -0.10 0.03 -0.03 -0.04 2.70 2.56 3ijpA1 SER 161 H -0.07 0.32 0.14 -0.55 8.46 8.30 3ijpA1 SER 161 HA -0.08 -0.15 0.09 -0.75 4.49 3.59 3ijpA1 SER 161 HB2 -0.05 -0.06 -0.00 -0.04 3.95 3.80 3ijpA1 SER 161 HB3 -0.07 0.10 -0.27 -0.04 3.93 3.66 3ijpA1 PRO 162 HA -0.02 0.06 0.30 -0.51 4.44 4.26 3ijpA1 PRO 162 HB2 -0.10 0.05 -0.17 -0.04 2.28 2.02 3ijpA1 PRO 162 HB3 0.08 0.01 0.00 -0.04 2.02 2.07 3ijpA1 PRO 162 HG2 -0.57 0.06 -0.01 -0.04 2.03 1.47 3ijpA1 PRO 162 HG3 -0.11 0.03 0.01 -0.04 2.03 1.92 3ijpA1 PRO 162 HD2 -0.18 0.09 0.31 -0.04 3.68 3.86 3ijpA1 PRO 162 HD3 -0.12 0.15 0.08 -0.04 3.65 3.72 3ijpA1 SER 163 H 0.03 0.12 0.07 -0.55 8.46 8.13 3ijpA1 SER 163 HA -0.11 0.19 0.35 -0.75 4.49 4.16 3ijpA1 SER 163 HB2 -0.03 -0.02 0.15 -0.04 3.95 4.01 3ijpA1 SER 163 HB3 -0.10 0.18 0.12 -0.04 3.93 4.08 3ijpA1 GLY 164 H -0.07 0.20 0.16 -0.55 8.43 8.18 3ijpA1 GLY 164 HA2 -0.03 0.13 0.48 -0.51 4.01 4.08 3ijpA1 GLY 164 HA3 -0.05 0.11 0.36 -0.51 4.01 3.92 3ijpA1 THR 165 H -0.00 0.11 -0.14 -0.55 8.28 7.69 3ijpA1 THR 165 HA -0.10 0.08 0.39 -0.75 4.39 4.00 3ijpA1 THR 165 HB -0.33 -0.01 0.02 -0.04 4.32 3.96 3ijpA1 THR 165 HG23 -0.57 0.02 -0.13 -0.04 1.22 0.49 3ijpA1 ALA 166 H 0.15 0.03 -0.36 -0.55 8.40 7.67 3ijpA1 ALA 166 HA 0.19 0.08 0.19 -0.75 4.34 4.05 3ijpA1 ALA 166 HB3 0.28 0.05 -0.02 -0.04 1.41 1.69 3ijpA1 LEU 167 H 0.05 0.45 -0.29 -0.55 8.37 8.03 3ijpA1 LEU 167 HA 0.09 0.07 0.35 -0.75 4.35 4.11 3ijpA1 LEU 167 HB2 -0.02 0.01 0.08 -0.04 1.64 1.68 3ijpA1 LEU 167 HB3 -0.03 -0.00 -0.04 -0.04 1.64 1.53 3ijpA1 LEU 167 HG -0.08 0.14 -0.12 -0.04 1.64 1.53 3ijpA1 LEU 167 HD13 -0.08 -0.01 -0.10 -0.04 0.93 0.69 3ijpA1 LEU 167 HD23 -0.32 0.00 -0.09 -0.04 0.89 0.44 3ijpA1 LEU 168 H 0.01 0.58 -0.16 -0.55 8.37 8.25 3ijpA1 LEU 168 HA 0.01 0.03 0.46 -0.75 4.35 4.09 3ijpA1 LEU 168 HB2 -0.02 -0.04 0.11 -0.04 1.64 1.64 3ijpA1 LEU 168 HB3 -0.03 0.11 0.16 -0.04 1.64 1.84 3ijpA1 LEU 168 HG -0.02 0.01 0.01 -0.04 1.64 1.60 3ijpA1 LEU 168 HD13 -0.05 -0.05 -0.06 -0.04 0.93 0.73 3ijpA1 LEU 168 HD23 -0.03 0.00 -0.28 -0.04 0.89 0.54 3ijpA1 LEU 169 H 0.04 0.52 -0.29 -0.55 8.37 8.09 3ijpA1 LEU 169 HA 0.02 0.02 0.40 -0.75 4.35 4.04 3ijpA1 LEU 169 HB2 0.05 0.09 0.06 -0.04 1.64 1.81 3ijpA1 LEU 169 HB3 0.03 0.00 -0.03 -0.04 1.64 1.59 3ijpA1 LEU 169 HG -0.05 0.11 -0.05 -0.04 1.64 1.61 3ijpA1 LEU 169 HD13 -0.02 -0.03 -0.19 -0.04 0.93 0.65 3ijpA1 LEU 169 HD23 -0.01 -0.00 -0.14 -0.04 0.89 0.70 3ijpA1 GLY 170 H 0.14 0.53 -0.13 -0.55 8.43 8.42 3ijpA1 GLY 170 HA2 0.03 0.05 0.35 -0.51 4.01 3.94 3ijpA1 GLY 170 HA3 0.26 0.05 0.27 -0.51 4.01 4.09 3ijpA1 GLN 171 H 0.07 0.45 -0.27 -0.55 8.47 8.17 3ijpA1 GLN 171 HA 0.04 -0.01 0.51 -0.75 4.36 4.15 3ijpA1 GLN 171 HB2 0.03 -0.02 0.09 -0.04 2.15 2.20 3ijpA1 GLN 171 HB3 0.02 0.11 0.16 -0.04 2.02 2.26 3ijpA1 GLN 171 HG2 0.00 -0.03 -0.01 -0.04 2.40 2.32 3ijpA1 GLN 171 HG3 0.01 0.04 -0.17 -0.04 2.39 2.23 3ijpA1 GLN 171 HE21 0.01 0.01 0.03 -0.04 6.97 6.98 3ijpA1 GLN 171 HE22 0.01 0.04 -0.01 -0.04 7.69 7.68 3ijpA1 ALA 172 H 0.03 0.40 -0.16 -0.55 8.40 8.12 3ijpA1 ALA 172 HA 0.02 0.04 0.51 -0.75 4.34 4.16 3ijpA1 ALA 172 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 3ijpA1 ALA 173 H 0.04 0.44 -0.21 -0.55 8.40 8.12 3ijpA1 ALA 173 HA 0.09 0.10 0.35 -0.75 4.34 4.12 3ijpA1 ALA 173 HB3 0.00 0.02 0.02 -0.04 1.41 1.42 3ijpA1 ALA 174 H 0.04 0.49 -0.16 -0.55 8.40 8.22 3ijpA1 ALA 174 HA 0.03 0.05 0.31 -0.75 4.34 3.98 3ijpA1 ALA 174 HB3 0.04 0.01 0.00 -0.04 1.41 1.42 3ijpA1 GLU 175 H 0.03 0.48 -0.17 -0.55 8.60 8.39 3ijpA1 GLU 175 HA 0.02 0.03 0.49 -0.75 4.29 4.08 3ijpA1 GLU 175 HB2 0.02 0.11 0.17 -0.04 2.09 2.36 3ijpA1 GLU 175 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.91 3ijpA1 GLU 175 HG2 0.01 -0.03 0.05 -0.04 2.34 2.34 3ijpA1 GLU 175 HG3 0.02 0.07 0.09 -0.04 2.34 2.48 3ijpA1 GLY 176 H 0.04 0.39 -0.24 -0.55 8.43 8.07 3ijpA1 GLY 176 HA2 0.02 -0.01 0.44 -0.51 4.01 3.94 3ijpA1 GLY 176 HA3 0.04 0.08 0.30 -0.51 4.01 3.92 3ijpA1 ARG 177 H 0.04 0.30 -0.34 -0.55 8.46 7.91 3ijpA1 ARG 177 HA 0.03 0.19 0.55 -0.75 4.34 4.36 3ijpA1 ARG 177 HB2 0.04 -0.04 0.07 -0.04 1.90 1.93 3ijpA1 ARG 177 HB3 0.04 -0.09 0.11 -0.04 1.80 1.81 3ijpA1 ARG 177 HG2 0.08 0.04 -0.05 -0.04 1.67 1.70 3ijpA1 ARG 177 HG3 0.06 -0.10 -0.03 -0.04 1.67 1.55 3ijpA1 ARG 177 HD2 0.06 -0.16 0.03 -0.04 3.22 3.10 3ijpA1 ARG 177 HD3 0.06 0.05 0.06 -0.04 3.22 3.34 3ijpA1 ASN 178 H 0.02 0.36 -0.64 -0.55 8.53 7.72 3ijpA1 ASN 178 HA 0.02 0.00 0.32 -0.75 4.76 4.35 3ijpA1 ASN 178 HB2 0.01 0.09 -0.00 -0.04 2.88 2.95 3ijpA1 ASN 178 HB3 0.01 -0.11 0.22 -0.04 2.79 2.87 3ijpA1 ASN 178 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 3ijpA1 ASN 178 HD22 0.01 0.02 -0.14 -0.04 7.74 7.59 3ijpA1 ILE 179 H 0.02 0.54 -0.14 -0.55 8.25 8.12 3ijpA1 ILE 179 HA 0.02 0.16 0.75 -0.75 4.18 4.35 3ijpA1 ILE 179 HB 0.02 -0.13 0.07 -0.04 1.89 1.81 3ijpA1 ILE 179 HG12 0.03 0.08 -0.09 -0.04 1.49 1.47 3ijpA1 ILE 179 HG13 0.03 -0.17 -0.29 -0.04 1.21 0.73 3ijpA1 ILE 179 HG23 0.02 0.09 -0.14 -0.04 0.93 0.86 3ijpA1 ILE 179 HD13 0.03 0.01 -0.06 -0.04 0.88 0.81 3ijpA1 MET 180 H 0.02 0.20 0.09 -0.55 8.47 8.23 3ijpA1 MET 180 HA 0.02 0.16 0.81 -0.75 4.52 4.76 3ijpA1 MET 180 HB2 0.01 -0.01 0.13 -0.04 2.15 2.24 3ijpA1 MET 180 HB3 0.01 -0.08 0.00 -0.04 2.03 1.92 3ijpA1 MET 180 HG2 0.01 0.05 -0.15 -0.04 2.63 2.50 3ijpA1 MET 180 HG3 0.01 0.03 -0.02 -0.04 2.56 2.53 3ijpA1 MET 180 HE3 0.00 -0.02 -0.02 -0.04 2.10 2.02 3ijpA1 LEU 181 H 0.03 0.21 0.11 -0.55 8.37 8.17 3ijpA1 LEU 181 HA 0.06 0.13 0.22 -0.75 4.35 4.00 3ijpA1 LEU 181 HB2 0.05 0.07 0.06 -0.04 1.64 1.78 3ijpA1 LEU 181 HB3 0.03 -0.05 0.08 -0.04 1.64 1.66 3ijpA1 LEU 181 HG 0.07 -0.01 -0.18 -0.04 1.64 1.48 3ijpA1 LEU 181 HD13 0.20 0.06 -0.07 -0.04 0.93 1.07 3ijpA1 LEU 181 HD23 0.08 -0.02 -0.13 -0.04 0.89 0.78 3ijpA1 LYS 182 H 0.01 0.07 -0.19 -0.55 8.42 7.76 3ijpA1 LYS 182 HA 0.01 0.06 0.28 -0.75 4.32 3.91 3ijpA1 LYS 182 HB2 -0.00 0.06 0.05 -0.04 1.87 1.94 3ijpA1 LYS 182 HB3 -0.00 -0.04 0.06 -0.04 1.79 1.77 3ijpA1 LYS 182 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.40 3ijpA1 LYS 182 HG3 0.01 -0.10 -0.05 -0.04 1.46 1.27 3ijpA1 LYS 182 HD2 0.00 0.05 -0.16 -0.04 1.69 1.55 3ijpA1 LYS 182 HD3 0.00 0.01 -0.08 -0.04 1.68 1.57 3ijpA1 LYS 182 HE2 -0.00 0.03 -0.04 -0.04 2.99 2.94 3ijpA1 LYS 182 HE3 -0.00 -0.03 -0.03 -0.04 2.99 2.89 3ijpA1 ASN 183 H 0.02 0.30 -0.40 -0.55 8.53 7.90 3ijpA1 ASN 183 HA 0.02 0.12 0.68 -0.75 4.76 4.82 3ijpA1 ASN 183 HB2 0.02 0.08 0.13 -0.04 2.88 3.06 3ijpA1 ASN 183 HB3 0.02 0.03 0.07 -0.04 2.79 2.86 3ijpA1 ASN 183 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.98 3ijpA1 ASN 183 HD22 0.01 -0.01 0.04 -0.04 7.74 7.75 3ijpA1 VAL 184 H 0.04 0.31 -0.09 -0.55 8.24 7.95 3ijpA1 VAL 184 HA 0.03 0.22 0.79 -0.75 4.13 4.41 3ijpA1 VAL 184 HB 0.02 0.05 0.07 -0.04 2.12 2.23 3ijpA1 VAL 184 HG13 0.02 -0.00 -0.19 -0.04 0.97 0.76 3ijpA1 VAL 184 HG23 0.04 0.01 -0.11 -0.04 0.95 0.85 3ijpA1 SER 185 H 0.06 0.29 0.08 -0.55 8.46 8.35 3ijpA1 SER 185 HA 0.20 0.23 0.61 -0.75 4.49 4.78 3ijpA1 SER 185 HB2 0.10 -0.09 -0.07 -0.04 3.95 3.86 3ijpA1 SER 185 HB3 0.19 -0.06 0.04 -0.04 3.93 4.05 3ijpA1 VAL 186 H 0.20 0.57 0.33 -0.55 8.24 8.78 3ijpA1 VAL 186 HA 0.04 0.17 0.72 -0.75 4.13 4.30 3ijpA1 VAL 186 HB -0.03 -0.10 0.09 -0.04 2.12 2.04 3ijpA1 VAL 186 HG13 -0.26 -0.01 -0.21 -0.04 0.97 0.44 3ijpA1 VAL 186 HG23 -0.02 0.05 -0.19 -0.04 0.95 0.75 3ijpA1 ASN 187 H 0.06 0.21 0.04 -0.55 8.53 8.29 3ijpA1 ASN 187 HA 0.13 0.05 0.89 -0.75 4.76 5.08 3ijpA1 ASN 187 HB2 0.03 0.04 0.13 -0.04 2.88 3.04 3ijpA1 ASN 187 HB3 0.02 0.01 -0.02 -0.04 2.79 2.76 3ijpA1 ASN 187 HD21 -0.15 -0.01 0.02 -0.04 7.03 6.84 3ijpA1 ASN 187 HD22 -0.05 0.03 0.01 -0.04 7.74 7.69 3ijpA1 GLY 188 H 0.09 0.49 0.33 -0.55 8.43 8.80 3ijpA1 GLY 188 HA2 0.07 -0.05 0.47 -0.51 4.01 3.99 3ijpA1 GLY 188 HA3 0.08 0.06 0.28 -0.51 4.01 3.92 3ijpA1 ARG 189 H 0.02 0.13 0.05 -0.55 8.46 8.11 3ijpA1 ARG 189 HA -0.13 0.17 0.25 -0.75 4.34 3.87 3ijpA1 ARG 189 HB2 -0.01 -0.05 -0.02 -0.04 1.90 1.78 3ijpA1 ARG 189 HB3 -0.04 0.07 -0.03 -0.04 1.80 1.76 3ijpA1 ARG 189 HG2 -0.19 0.07 -0.10 -0.04 1.67 1.42 3ijpA1 ARG 189 HG3 -0.05 -0.06 -0.03 -0.04 1.67 1.48 3ijpA1 ARG 189 HD2 -0.04 -0.03 -0.06 -0.04 3.22 3.05 3ijpA1 ARG 189 HD3 -0.06 0.04 -0.07 -0.04 3.22 3.09 3ijpA1 SER 190 H 0.06 -0.05 -0.35 -0.55 8.46 7.57 3ijpA1 SER 190 HA 0.05 0.07 0.42 -0.75 4.49 4.27 3ijpA1 SER 190 HB2 0.05 -0.10 0.08 -0.04 3.95 3.94 3ijpA1 SER 190 HB3 0.05 0.04 -0.03 -0.04 3.93 3.96 3ijpA1 GLY 191 H 0.13 0.34 -0.37 -0.55 8.43 7.99 3ijpA1 GLY 191 HA2 0.03 0.11 0.67 -0.51 4.01 4.30 3ijpA1 GLY 191 HA3 0.04 -0.05 0.34 -0.51 4.01 3.84 3ijpA1 HIS 192 H 0.12 0.45 -0.26 -0.55 8.41 8.19 3ijpA1 HIS 192 HA 0.01 0.08 0.66 -0.75 4.63 4.62 3ijpA1 HIS 192 HB2 0.01 0.10 -0.01 -0.04 3.26 3.33 3ijpA1 HIS 192 HB3 0.01 0.01 -0.04 -0.04 3.20 3.14 3ijpA1 HIS 192 HD2 0.01 0.01 0.01 -0.04 6.97 6.95 3ijpA1 HIS 192 HE1 0.02 0.01 -0.02 -0.04 7.75 7.72 3ijpA1 THR 193 H 0.06 0.26 0.18 -0.55 8.28 8.23 3ijpA1 THR 193 HA 0.05 0.14 0.52 -0.75 4.39 4.35 3ijpA1 THR 193 HB 0.02 -0.02 0.06 -0.04 4.32 4.34 3ijpA1 THR 193 HG23 0.02 -0.01 0.03 -0.04 1.22 1.21 3ijpA1 GLY 194 H 0.03 0.15 0.07 -0.55 8.43 8.14 3ijpA1 GLY 194 HA2 0.02 -0.04 0.32 -0.51 4.01 3.79 3ijpA1 GLY 194 HA3 0.04 0.27 0.82 -0.51 4.01 4.63 3ijpA1 LYS 195 H 0.01 0.09 0.12 -0.55 8.42 8.10 3ijpA1 LYS 195 HA 0.00 0.05 0.65 -0.75 4.32 4.28 3ijpA1 ARG 196 H -0.01 0.08 0.09 -0.55 8.46 8.07 3ijpA1 ARG 196 HA -0.02 0.06 0.47 -0.75 4.34 4.10 3ijpA1 ARG 196 HB2 -0.02 -0.01 0.07 -0.04 1.90 1.89 3ijpA1 ARG 196 HB3 -0.02 -0.02 -0.00 -0.04 1.80 1.72 3ijpA1 ARG 196 HG2 -0.02 0.16 -0.15 -0.04 1.67 1.61 3ijpA1 ARG 196 HG3 -0.04 -0.03 -0.03 -0.04 1.67 1.53 3ijpA1 ARG 196 HD2 -0.03 -0.04 -0.06 -0.04 3.22 3.05 3ijpA1 ARG 196 HD3 -0.02 0.00 -0.11 -0.04 3.22 3.04 3ijpA1 GLU 197 H -0.01 0.13 0.11 -0.55 8.60 8.28 3ijpA1 GLU 197 HA 0.00 0.09 0.75 -0.75 4.29 4.37 3ijpA1 GLU 197 HB2 0.01 0.02 0.06 -0.04 2.09 2.14 3ijpA1 GLU 197 HB3 0.00 -0.01 0.10 -0.04 1.99 2.04 3ijpA1 GLU 197 HG2 0.01 0.19 -0.26 -0.04 2.34 2.24 3ijpA1 GLU 197 HG3 0.01 -0.07 0.04 -0.04 2.34 2.27 3ijpA1 LYS 198 H 0.00 0.10 0.15 -0.55 8.42 8.12 3ijpA1 LYS 198 HA 0.00 0.06 0.22 -0.75 4.32 3.84 3ijpA1 LYS 198 HB2 0.00 -0.01 0.13 -0.04 1.87 1.96 3ijpA1 LYS 198 HB3 0.01 -0.01 0.10 -0.04 1.79 1.84 3ijpA1 LYS 198 HG2 0.02 0.02 -0.08 -0.04 1.46 1.37 3ijpA1 LYS 198 HG3 0.01 0.10 0.06 -0.04 1.46 1.60 3ijpA1 LYS 198 HD2 0.01 -0.03 0.01 -0.04 1.69 1.63 3ijpA1 LYS 198 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 3ijpA1 LYS 198 HE2 0.00 0.12 -0.05 -0.04 2.99 3.02 3ijpA1 LYS 198 HE3 0.00 -0.04 -0.03 -0.04 2.99 2.88 3ijpA1 GLY 199 H 0.01 0.19 0.19 -0.55 8.43 8.28 3ijpA1 GLY 199 HA2 0.02 0.02 0.39 -0.51 4.01 3.93 3ijpA1 GLY 199 HA3 0.02 0.07 0.45 -0.51 4.01 4.03 3ijpA1 THR 200 H 0.00 0.35 -0.45 -0.55 8.28 7.63 3ijpA1 THR 200 HA 0.01 0.09 0.67 -0.75 4.39 4.41 3ijpA1 THR 200 HB -0.00 0.08 0.07 -0.04 4.32 4.43 3ijpA1 THR 200 HG23 0.01 -0.02 -0.04 -0.04 1.22 1.13 3ijpA1 ILE 201 H 0.01 0.53 0.17 -0.55 8.25 8.41 3ijpA1 ILE 201 HA -0.12 0.36 0.88 -0.75 4.18 4.54 3ijpA1 ILE 201 HB 0.03 -0.10 0.05 -0.04 1.89 1.82 3ijpA1 ILE 201 HG12 -0.06 0.08 -0.13 -0.04 1.49 1.34 3ijpA1 ILE 201 HG13 -0.00 0.09 -0.21 -0.04 1.21 1.05 3ijpA1 ILE 201 HG23 -0.34 -0.02 -0.14 -0.04 0.93 0.39 3ijpA1 ILE 201 HD13 0.01 -0.03 -0.11 -0.04 0.88 0.70 3ijpA1 GLY 202 H -0.19 0.46 0.35 -0.55 8.43 8.50 3ijpA1 GLY 202 HA2 -0.00 0.24 0.83 -0.51 4.01 4.58 3ijpA1 GLY 202 HA3 -0.09 -0.01 0.36 -0.51 4.01 3.76 3ijpA1 PHE 203 H 0.17 0.56 0.42 -0.55 8.34 8.94 3ijpA1 PHE 203 HA 0.01 0.29 1.07 -0.75 4.62 5.23 3ijpA1 PHE 203 HB2 -0.01 -0.05 0.20 -0.04 3.15 3.25 3ijpA1 PHE 203 HB3 -0.00 -0.06 0.02 -0.04 3.06 2.98 3ijpA1 PHE 203 HD2 -0.00 0.00 -0.15 -0.04 7.28 7.09 3ijpA1 PHE 203 HE2 -0.00 0.04 -0.20 -0.04 7.38 7.18 3ijpA1 PHE 203 HZ -0.01 -0.03 -0.09 -0.04 7.32 7.15 3ijpA1 ALA 204 H 0.08 0.79 0.46 -0.55 8.40 9.19 3ijpA1 ALA 204 HA 0.09 0.07 0.85 -0.75 4.34 4.60 3ijpA1 ALA 204 HB3 0.15 0.01 0.07 -0.04 1.41 1.61 3ijpA1 CYS 205 H 0.03 0.31 0.19 -0.55 8.50 8.48 3ijpA1 CYS 205 HA -0.20 0.20 1.00 -0.75 4.58 4.82 3ijpA1 CYS 205 HB2 -0.01 0.04 0.05 -0.04 2.97 3.01 3ijpA1 CYS 205 HB3 -0.04 0.05 0.00 -0.04 2.97 2.93 3ijpA1 SER 206 H -0.25 0.65 0.47 -0.55 8.46 8.78 3ijpA1 SER 206 HA 0.01 0.20 0.90 -0.75 4.49 4.84 3ijpA1 SER 206 HB2 0.01 -0.06 0.12 -0.04 3.95 3.99 3ijpA1 SER 206 HB3 0.05 0.03 -0.01 -0.04 3.93 3.95 3ijpA1 ARG 207 H 0.01 0.31 0.17 -0.55 8.46 8.39 3ijpA1 ARG 207 HA -0.02 0.33 0.91 -0.75 4.34 4.81 3ijpA1 ARG 207 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 3ijpA1 ARG 207 HB3 -0.03 0.07 -0.05 -0.04 1.80 1.75 3ijpA1 ARG 207 HG2 -0.03 -0.12 -0.46 -0.04 1.67 1.01 3ijpA1 ARG 207 HG3 -0.04 0.07 -0.13 -0.04 1.67 1.52 3ijpA1 ARG 207 HD2 -0.11 0.11 -0.10 -0.04 3.22 3.08 3ijpA1 ARG 207 HD3 -0.05 0.03 -0.01 -0.04 3.22 3.15 3ijpA1 GLY 208 H 0.02 0.60 0.16 -0.55 8.43 8.66 3ijpA1 GLY 208 HA2 0.03 0.06 0.47 -0.51 4.01 4.06 3ijpA1 GLY 208 HA3 0.03 0.08 0.36 -0.51 4.01 3.98 3ijpA1 GLY 209 H 0.04 0.21 0.19 -0.55 8.43 8.31 3ijpA1 GLY 209 HA2 0.04 0.11 0.41 -0.51 4.01 4.06 3ijpA1 GLY 209 HA3 0.04 0.01 0.39 -0.51 4.01 3.94 3ijpA1 THR 210 H 0.05 0.15 0.21 -0.55 8.28 8.14 3ijpA1 THR 210 HA 0.09 0.16 0.85 -0.75 4.39 4.73 3ijpA1 THR 210 HB 0.01 0.03 0.17 -0.04 4.32 4.49 3ijpA1 THR 210 HG23 0.03 0.00 -0.09 -0.04 1.22 1.11 3ijpA1 VAL 211 H 0.09 0.28 -0.04 -0.55 8.24 8.01 3ijpA1 VAL 211 HA 0.04 0.04 0.27 -0.75 4.13 3.73 3ijpA1 VAL 211 HB 0.04 -0.01 -0.20 -0.04 2.12 1.91 3ijpA1 VAL 211 HG13 -0.04 0.00 -0.19 -0.04 0.97 0.70 3ijpA1 VAL 211 HG23 0.03 0.01 -0.05 -0.04 0.95 0.90 3ijpA1 ILE 212 H 0.06 0.18 0.21 -0.55 8.25 8.15 3ijpA1 ILE 212 HA 0.17 0.06 0.52 -0.75 4.18 4.17 3ijpA1 ILE 212 HB 0.10 0.23 0.03 -0.04 1.89 2.21 3ijpA1 ILE 212 HG12 0.05 0.05 0.12 -0.04 1.49 1.67 3ijpA1 ILE 212 HG13 0.05 0.06 -0.21 -0.04 1.21 1.07 3ijpA1 ILE 212 HG23 0.27 -0.06 -0.28 -0.04 0.93 0.82 3ijpA1 ILE 212 HD13 0.04 -0.01 0.03 -0.04 0.88 0.90 3ijpA1 GLY 213 H 0.04 0.14 -0.01 -0.55 8.43 8.06 3ijpA1 GLY 213 HA2 -0.60 0.25 0.36 -0.51 4.01 3.51 3ijpA1 GLY 213 HA3 0.03 0.02 0.70 -0.51 4.01 4.26 3ijpA1 ASP 214 H -0.35 0.55 0.35 -0.55 8.40 8.40 3ijpA1 ASP 214 HA 0.04 0.28 1.16 -0.75 4.63 5.36 3ijpA1 ASP 214 HB2 -0.06 -0.09 0.16 -0.04 2.71 2.67 3ijpA1 ASP 214 HB3 0.04 0.08 0.01 -0.04 2.70 2.79 3ijpA1 HIS 215 H 0.20 0.63 0.38 -0.55 8.41 9.08 3ijpA1 HIS 215 HA 0.05 0.31 1.08 -0.75 4.63 5.32 3ijpA1 HIS 215 HB2 0.12 -0.07 0.08 -0.04 3.26 3.35 3ijpA1 HIS 215 HB3 0.08 0.06 -0.04 -0.04 3.20 3.26 3ijpA1 HIS 215 HD2 0.09 0.03 -0.09 -0.04 6.97 6.95 3ijpA1 HIS 215 HE1 0.25 0.01 -0.08 -0.04 7.75 7.89 3ijpA1 SER 216 H 0.18 0.73 0.38 -0.55 8.46 9.20 3ijpA1 SER 216 HA 0.13 0.24 0.98 -0.75 4.49 5.09 3ijpA1 SER 216 HB2 0.19 -0.04 0.06 -0.04 3.95 4.12 3ijpA1 SER 216 HB3 0.08 0.06 -0.15 -0.04 3.93 3.87 3ijpA1 ILE 217 H 0.08 0.78 0.34 -0.55 8.25 8.91 3ijpA1 ILE 217 HA -0.06 0.20 1.10 -0.75 4.18 4.67 3ijpA1 ILE 217 HB 0.08 -0.04 0.20 -0.04 1.89 2.09 3ijpA1 ILE 217 HG12 -0.01 0.03 -0.08 -0.04 1.49 1.39 3ijpA1 ILE 217 HG13 0.01 -0.04 -0.19 -0.04 1.21 0.94 3ijpA1 ILE 217 HG23 -0.36 0.02 -0.16 -0.04 0.93 0.39 3ijpA1 ILE 217 HD13 0.08 0.01 -0.08 -0.04 0.88 0.85 3ijpA1 THR 218 H -0.10 0.77 0.36 -0.55 8.28 8.76 3ijpA1 THR 218 HA 0.07 0.20 1.09 -0.75 4.39 5.00 3ijpA1 THR 218 HB -0.04 0.01 0.15 -0.04 4.32 4.40 3ijpA1 THR 218 HG23 0.04 -0.00 -0.22 -0.04 1.22 1.00 3ijpA1 PHE 219 H 0.34 0.76 0.33 -0.55 8.34 9.22 3ijpA1 PHE 219 HA 0.10 0.31 0.76 -0.75 4.62 5.03 3ijpA1 PHE 219 HB2 0.06 -0.12 0.23 -0.04 3.15 3.28 3ijpA1 PHE 219 HB3 0.14 0.04 -0.07 -0.04 3.06 3.14 3ijpA1 PHE 219 HD2 0.01 0.10 -0.13 -0.04 7.28 7.22 3ijpA1 PHE 219 HE2 -0.01 0.00 -0.12 -0.04 7.38 7.21 3ijpA1 PHE 219 HZ -0.01 0.03 -0.02 -0.04 7.32 7.27 3ijpA1 ALA 220 H 0.14 0.73 0.10 -0.55 8.40 8.83 3ijpA1 ALA 220 HA 0.10 0.11 0.76 -0.75 4.34 4.55 3ijpA1 ALA 220 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 3ijpA1 GLY 221 H -0.10 0.62 0.34 -0.55 8.43 8.75 3ijpA1 GLY 221 HA2 -0.60 0.39 0.97 -0.51 4.01 4.25 3ijpA1 GLY 221 HA3 -1.60 -0.01 0.31 -0.51 4.01 2.20 3ijpA1 GLU 222 H -0.43 0.16 0.11 -0.55 8.60 7.90 3ijpA1 GLU 222 HA -0.12 0.04 0.54 -0.75 4.29 4.00 3ijpA1 GLU 222 HB2 -0.12 0.03 0.13 -0.04 2.09 2.09 3ijpA1 GLU 222 HB3 -0.12 -0.00 0.20 -0.04 1.99 2.02 3ijpA1 GLU 222 HG2 -0.04 -0.00 -0.00 -0.04 2.34 2.25 3ijpA1 GLU 222 HG3 -0.05 0.03 -0.22 -0.04 2.34 2.06 3ijpA1 ASN 223 H -0.06 0.19 0.26 -0.55 8.53 8.37 3ijpA1 ASN 223 HA -0.02 -0.01 0.32 -0.75 4.76 4.29 3ijpA1 ASN 223 HB2 -0.02 0.15 -0.08 -0.04 2.88 2.89 3ijpA1 ASN 223 HB3 -0.01 -0.02 0.21 -0.04 2.79 2.93 3ijpA1 ASN 223 HD21 -0.02 -0.00 -0.03 -0.04 7.03 6.93 3ijpA1 ASN 223 HD22 -0.02 0.04 -0.11 -0.04 7.74 7.61 3ijpA1 GLU 224 H -0.04 0.28 -0.53 -0.55 8.60 7.77 3ijpA1 GLU 224 HA 0.04 0.04 0.32 -0.75 4.29 3.94 3ijpA1 GLU 224 HB2 0.10 -0.00 -0.00 -0.04 2.09 2.14 3ijpA1 GLU 224 HB3 0.06 0.17 0.01 -0.04 1.99 2.18 3ijpA1 GLU 224 HG2 0.07 0.08 -0.30 -0.04 2.34 2.15 3ijpA1 GLU 224 HG3 0.31 -0.06 -0.29 -0.04 2.34 2.26 3ijpA1 ARG 225 H 0.07 0.23 0.15 -0.55 8.46 8.35 3ijpA1 ARG 225 HA 0.19 0.39 1.01 -0.75 4.34 5.18 3ijpA1 ARG 225 HB2 0.06 -0.05 0.02 -0.04 1.90 1.88 3ijpA1 ARG 225 HB3 0.08 0.01 -0.21 -0.04 1.80 1.64 3ijpA1 ARG 225 HG2 0.07 0.03 -0.12 -0.04 1.67 1.60 3ijpA1 ARG 225 HG3 0.04 -0.03 -0.27 -0.04 1.67 1.37 3ijpA1 ARG 225 HD2 0.03 -0.02 -0.13 -0.04 3.22 3.05 3ijpA1 ARG 225 HD3 0.01 0.00 -0.11 -0.04 3.22 3.08 3ijpA1 ILE 226 H 0.23 0.57 0.30 -0.55 8.25 8.80 3ijpA1 ILE 226 HA 0.06 0.12 0.78 -0.75 4.18 4.39 3ijpA1 ILE 226 HB 0.07 -0.01 0.18 -0.04 1.89 2.09 3ijpA1 ILE 226 HG12 0.02 -0.03 -0.16 -0.04 1.49 1.27 3ijpA1 ILE 226 HG13 -0.20 0.04 -0.03 -0.04 1.21 0.98 3ijpA1 ILE 226 HG23 -0.06 -0.00 -0.15 -0.04 0.93 0.68 3ijpA1 ILE 226 HD13 -0.04 0.01 0.02 -0.04 0.88 0.83 3ijpA1 VAL 227 H 0.07 0.24 0.10 -0.55 8.24 8.11 3ijpA1 VAL 227 HA 0.14 0.34 1.04 -0.75 4.13 4.89 3ijpA1 VAL 227 HB 0.05 -0.01 0.06 -0.04 2.12 2.17 3ijpA1 VAL 227 HG13 0.05 -0.02 -0.26 -0.04 0.97 0.70 3ijpA1 VAL 227 HG23 0.05 0.00 -0.27 -0.04 0.95 0.69 3ijpA1 LEU 228 H 0.15 0.64 0.30 -0.55 8.37 8.91 3ijpA1 LEU 228 HA 0.08 0.17 0.97 -0.75 4.35 4.81 3ijpA1 LEU 228 HB2 0.16 -0.04 0.12 -0.04 1.64 1.84 3ijpA1 LEU 228 HB3 0.09 -0.00 0.03 -0.04 1.64 1.71 3ijpA1 LEU 228 HG 0.19 0.01 -0.18 -0.04 1.64 1.62 3ijpA1 LEU 228 HD13 0.09 0.00 -0.15 -0.04 0.93 0.83 3ijpA1 LEU 228 HD23 0.03 0.05 -0.16 -0.04 0.89 0.76 3ijpA1 SER 229 H 0.08 0.25 0.21 -0.55 8.46 8.45 3ijpA1 SER 229 HA 0.13 0.26 1.16 -0.75 4.49 5.29 3ijpA1 SER 229 HB2 0.06 -0.01 -0.05 -0.04 3.95 3.91 3ijpA1 SER 229 HB3 0.08 -0.01 -0.04 -0.04 3.93 3.93 3ijpA1 HIS 230 H 0.20 0.68 0.38 -0.55 8.41 9.13 3ijpA1 HIS 230 HA 0.06 0.15 0.79 -0.75 4.63 4.87 3ijpA1 HIS 230 HB2 0.06 0.09 -0.16 -0.04 3.26 3.21 3ijpA1 HIS 230 HB3 0.12 -0.05 0.03 -0.04 3.20 3.25 3ijpA1 HIS 230 HD2 0.04 0.10 -0.14 -0.04 6.97 6.91 3ijpA1 HIS 230 HE1 0.09 -0.07 -0.16 -0.04 7.75 7.57 3ijpA1 ILE 231 H -0.41 0.26 0.12 -0.55 8.25 7.66 3ijpA1 ILE 231 HA 0.00 0.21 1.05 -0.75 4.18 4.70 3ijpA1 ILE 231 HB -0.10 0.00 0.12 -0.04 1.89 1.87 3ijpA1 ILE 231 HG12 0.00 0.01 -0.03 -0.04 1.49 1.43 3ijpA1 ILE 231 HG13 -0.01 -0.08 -0.35 -0.04 1.21 0.72 3ijpA1 ILE 231 HG23 -0.03 0.00 -0.15 -0.04 0.93 0.71 3ijpA1 ILE 231 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.79 3ijpA1 ALA 232 H 0.12 0.66 0.22 -0.55 8.40 8.85 3ijpA1 ALA 232 HA -0.00 0.03 0.79 -0.75 4.34 4.40 3ijpA1 ALA 232 HB3 0.27 -0.01 -0.00 -0.04 1.41 1.62 3ijpA1 GLN 233 H -0.06 0.10 0.20 -0.55 8.47 8.16 3ijpA1 GLN 233 HA -0.01 0.18 0.66 -0.75 4.36 4.44 3ijpA1 GLN 233 HB2 -0.04 0.07 0.05 -0.04 2.15 2.18 3ijpA1 GLN 233 HB3 -0.05 -0.06 0.14 -0.04 2.02 2.01 3ijpA1 GLN 233 HG2 -0.02 -0.02 -0.21 -0.04 2.40 2.10 3ijpA1 GLN 233 HG3 -0.02 0.02 0.06 -0.04 2.39 2.41 3ijpA1 GLN 233 HE21 -0.02 0.05 -0.01 -0.04 6.97 6.95 3ijpA1 GLN 233 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 3ijpA1 GLU 234 H -0.08 0.06 0.17 -0.55 8.60 8.21 3ijpA1 GLU 234 HA 0.00 0.21 0.12 -0.75 4.29 3.87 3ijpA1 GLU 234 HB2 -0.03 -0.15 0.23 -0.04 2.09 2.10 3ijpA1 GLU 234 HB3 -0.02 0.29 0.27 -0.04 1.99 2.49 3ijpA1 GLU 234 HG2 -0.05 -0.05 -0.15 -0.04 2.34 2.06 3ijpA1 GLU 234 HG3 -0.06 -0.11 -0.01 -0.04 2.34 2.12 3ijpA1 ARG 235 H 0.01 0.31 0.16 -0.55 8.46 8.39 3ijpA1 ARG 235 HA 0.14 0.06 0.42 -0.75 4.34 4.21 3ijpA1 ARG 235 HB2 0.03 0.11 0.11 -0.04 1.90 2.11 3ijpA1 ARG 235 HB3 0.09 -0.01 0.07 -0.04 1.80 1.92 3ijpA1 ARG 235 HG2 0.30 -0.01 0.04 -0.04 1.67 1.96 3ijpA1 ARG 235 HG3 0.13 0.02 0.05 -0.04 1.67 1.82 3ijpA1 ARG 235 HD2 -0.00 0.09 -0.00 -0.04 3.22 3.27 3ijpA1 ARG 235 HD3 0.02 -0.07 -0.09 -0.04 3.22 3.04 3ijpA1 SER 236 H -0.07 0.14 -0.28 -0.55 8.46 7.70 3ijpA1 SER 236 HA -0.05 0.11 0.33 -0.75 4.49 4.12 3ijpA1 SER 236 HB2 -0.05 0.10 0.04 -0.04 3.95 4.00 3ijpA1 SER 236 HB3 -0.05 0.07 0.07 -0.04 3.93 3.98 3ijpA1 ILE 237 H -0.27 0.32 -0.33 -0.55 8.25 7.42 3ijpA1 ILE 237 HA -0.12 0.16 0.39 -0.75 4.18 3.85 3ijpA1 ILE 237 HB -0.18 -0.05 0.08 -0.04 1.89 1.70 3ijpA1 ILE 237 HG12 -0.96 0.18 0.13 -0.04 1.49 0.80 3ijpA1 ILE 237 HG13 -1.03 -0.07 -0.19 -0.04 1.21 -0.12 3ijpA1 ILE 237 HG23 -0.14 0.02 0.07 -0.04 0.93 0.85 3ijpA1 ILE 237 HD13 -0.23 -0.03 0.05 -0.04 0.88 0.63 3ijpA1 PHE 238 H -0.40 0.31 -0.20 -0.55 8.34 7.49 3ijpA1 PHE 238 HA 0.06 -0.02 0.42 -0.75 4.62 4.32 3ijpA1 PHE 238 HB2 -0.07 0.14 0.05 -0.04 3.15 3.23 3ijpA1 PHE 238 HB3 0.16 -0.06 0.05 -0.04 3.06 3.17 3ijpA1 PHE 238 HD2 0.04 -0.09 0.04 -0.04 7.28 7.23 3ijpA1 PHE 238 HE2 0.08 -0.00 -0.06 -0.04 7.38 7.36 3ijpA1 PHE 238 HZ 0.16 0.06 -0.07 -0.04 7.32 7.43 3ijpA1 ALA 239 H -0.00 0.38 -0.11 -0.55 8.40 8.12 3ijpA1 ALA 239 HA -0.10 0.02 0.34 -0.75 4.34 3.84 3ijpA1 ALA 239 HB3 -0.06 0.03 -0.05 -0.04 1.41 1.29 3ijpA1 ASN 240 H -0.01 0.51 -0.21 -0.55 8.53 8.28 3ijpA1 ASN 240 HA 0.02 0.10 0.41 -0.75 4.76 4.54 3ijpA1 ASN 240 HB2 -0.01 0.01 0.09 -0.04 2.88 2.92 3ijpA1 ASN 240 HB3 0.00 0.02 0.01 -0.04 2.79 2.78 3ijpA1 ASN 240 HD21 -0.02 -0.00 -0.03 -0.04 7.03 6.93 3ijpA1 ASN 240 HD22 -0.03 -0.06 -0.06 -0.04 7.74 7.55 3ijpA1 GLY 241 H 0.05 0.37 -0.20 -0.55 8.43 8.10 3ijpA1 GLY 241 HA2 0.04 0.06 0.51 -0.51 4.01 4.11 3ijpA1 GLY 241 HA3 0.08 0.14 0.33 -0.51 4.01 4.06 3ijpA1 ALA 242 H 0.15 0.49 -0.32 -0.55 8.40 8.17 3ijpA1 ALA 242 HA 0.14 -0.00 0.32 -0.75 4.34 4.05 3ijpA1 ALA 242 HB3 0.32 0.02 0.02 -0.04 1.41 1.73 3ijpA1 LEU 243 H 0.07 0.43 -0.18 -0.55 8.37 8.15 3ijpA1 LEU 243 HA 0.07 0.02 0.36 -0.75 4.35 4.05 3ijpA1 LEU 243 HB2 0.04 0.07 0.10 -0.04 1.64 1.80 3ijpA1 LEU 243 HB3 0.04 0.01 -0.03 -0.04 1.64 1.62 3ijpA1 LEU 243 HG 0.04 0.15 0.01 -0.04 1.64 1.81 3ijpA1 LEU 243 HD13 0.01 -0.02 -0.20 -0.04 0.93 0.69 3ijpA1 LEU 243 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 3ijpA1 LYS 244 H 0.05 0.52 -0.14 -0.55 8.42 8.29 3ijpA1 LYS 244 HA 0.07 0.04 0.43 -0.75 4.32 4.10 3ijpA1 LYS 244 HB2 0.03 0.00 0.11 -0.04 1.87 1.97 3ijpA1 LYS 244 HB3 0.03 0.09 0.15 -0.04 1.79 2.02 3ijpA1 LYS 244 HG2 -0.01 0.02 -0.18 -0.04 1.46 1.24 3ijpA1 LYS 244 HG3 0.05 0.02 0.01 -0.04 1.46 1.49 3ijpA1 LYS 244 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.61 3ijpA1 LYS 244 HD3 -0.01 -0.07 -0.03 -0.04 1.68 1.53 3ijpA1 LYS 244 HE2 0.00 0.06 -0.03 -0.04 2.99 2.98 3ijpA1 LYS 244 HE3 0.03 0.04 -0.01 -0.04 2.99 3.01 3ijpA1 ALA 245 H 0.05 0.51 -0.24 -0.55 8.40 8.17 3ijpA1 ALA 245 HA 0.03 0.04 0.44 -0.75 4.34 4.10 3ijpA1 ALA 245 HB3 0.02 -0.00 0.02 -0.04 1.41 1.41 3ijpA1 ALA 246 H 0.10 0.50 -0.17 -0.55 8.40 8.27 3ijpA1 ALA 246 HA 0.11 -0.00 0.31 -0.75 4.34 4.01 3ijpA1 ALA 246 HB3 0.08 0.01 0.01 -0.04 1.41 1.47 3ijpA1 LEU 247 H 0.10 0.53 -0.13 -0.55 8.37 8.32 3ijpA1 LEU 247 HA 0.06 0.03 0.30 -0.75 4.35 3.99 3ijpA1 LEU 247 HB2 0.10 0.08 0.12 -0.04 1.64 1.89 3ijpA1 LEU 247 HB3 0.07 -0.01 0.01 -0.04 1.64 1.67 3ijpA1 LEU 247 HG 0.06 0.03 0.02 -0.04 1.64 1.70 3ijpA1 LEU 247 HD13 0.04 -0.03 -0.09 -0.04 0.93 0.82 3ijpA1 LEU 247 HD23 0.04 0.02 0.01 -0.04 0.89 0.91 3ijpA1 TRP 248 H 0.28 0.35 -0.33 -0.55 7.97 7.73 3ijpA1 TRP 248 HA -0.02 0.04 0.45 -0.75 4.62 4.34 3ijpA1 TRP 248 HB2 -0.04 0.05 0.10 -0.04 3.23 3.30 3ijpA1 TRP 248 HB3 -0.06 0.03 0.12 -0.04 3.23 3.28 3ijpA1 TRP 248 HD1 -0.04 0.01 0.04 -0.04 7.22 7.19 3ijpA1 TRP 248 HE1 -0.08 0.04 -0.03 -0.04 10.20 10.09 3ijpA1 TRP 248 HE3 -0.20 0.09 -0.32 -0.04 7.59 7.12 3ijpA1 TRP 248 HZ2 -0.36 0.02 -0.12 -0.04 7.44 6.94 3ijpA1 TRP 248 HZ3 -0.63 -0.01 -0.19 -0.04 7.13 6.26 3ijpA1 TRP 248 HH2 -1.52 -0.02 -0.13 -0.04 7.19 5.48 3ijpA1 ALA 249 H 0.30 0.50 -0.16 -0.55 8.40 8.49 3ijpA1 ALA 249 HA -0.11 0.01 0.40 -0.75 4.34 3.88 3ijpA1 ALA 249 HB3 0.21 -0.01 0.00 -0.04 1.41 1.56 3ijpA1 LYS 250 H 0.02 0.27 -0.50 -0.55 8.42 7.65 3ijpA1 LYS 250 HA 0.02 -0.00 0.17 -0.75 4.32 3.75 3ijpA1 LYS 250 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 3ijpA1 LYS 250 HB3 -0.02 0.00 0.11 -0.04 1.79 1.83 3ijpA1 LYS 250 HG2 -0.01 0.01 -0.18 -0.04 1.46 1.24 3ijpA1 LYS 250 HG3 0.01 -0.02 0.03 -0.04 1.46 1.44 3ijpA1 LYS 250 HD2 0.01 -0.09 -0.00 -0.04 1.69 1.57 3ijpA1 LYS 250 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 3ijpA1 LYS 250 HE2 -0.01 -0.00 -0.04 -0.04 2.99 2.90 3ijpA1 LYS 250 HE3 0.00 -0.00 -0.02 -0.04 2.99 2.93 3ijpA1 ASN 251 H -0.10 0.13 -0.14 -0.55 8.53 7.88 3ijpA1 ASN 251 HA -0.05 0.28 1.02 -0.75 4.76 5.25 3ijpA1 ASN 251 HB2 -0.09 -0.03 0.08 -0.04 2.88 2.80 3ijpA1 ASN 251 HB3 -0.07 -0.03 0.19 -0.04 2.79 2.84 3ijpA1 ASN 251 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.88 3ijpA1 ASN 251 HD22 -0.03 0.09 0.03 -0.04 7.74 7.79 3ijpA1 HIS 252 H -0.07 0.55 -0.26 -0.55 8.41 8.08 3ijpA1 HIS 252 HA -0.31 0.00 0.52 -0.75 4.63 4.09 3ijpA1 HIS 252 HB2 -0.75 0.12 0.07 -0.04 3.26 2.67 3ijpA1 HIS 252 HB3 -0.37 0.06 -0.01 -0.04 3.20 2.84 3ijpA1 HIS 252 HD2 -0.37 0.32 -0.08 -0.04 6.97 6.79 3ijpA1 HIS 252 HE1 -0.29 -0.03 -0.02 -0.04 7.75 7.35 3ijpA1 GLU 253 H -0.63 0.01 0.12 -0.55 8.60 7.55 3ijpA1 GLU 253 HA -0.04 0.11 0.50 -0.75 4.29 4.10 3ijpA1 GLU 253 HB2 -0.02 -0.03 0.13 -0.04 2.09 2.13 3ijpA1 GLU 253 HB3 -0.14 -0.04 0.11 -0.04 1.99 1.88 3ijpA1 GLU 253 HG2 -0.25 -0.10 0.06 -0.04 2.34 2.01 3ijpA1 GLU 253 HG3 0.15 0.31 -0.16 -0.04 2.34 2.60 3ijpA1 ASN 254 H 0.05 0.04 0.06 -0.55 8.53 8.14 3ijpA1 ASN 254 HA 0.15 0.01 0.01 -0.75 4.76 4.18 3ijpA1 ASN 254 HB2 0.03 -0.11 0.01 -0.04 2.88 2.77 3ijpA1 ASN 254 HB3 0.03 0.24 -0.09 -0.04 2.79 2.94 3ijpA1 ASN 254 HD21 0.06 0.04 -0.10 -0.04 7.03 6.99 3ijpA1 ASN 254 HD22 0.01 0.18 -0.04 -0.04 7.74 7.85 3ijpA1 GLY 255 H 0.10 0.58 0.43 -0.55 8.43 9.00 3ijpA1 GLY 255 HA2 -0.11 0.01 0.30 -0.51 4.01 3.69 3ijpA1 GLY 255 HA3 -0.22 0.12 0.81 -0.51 4.01 4.21 3ijpA1 LEU 256 H -0.40 0.15 0.18 -0.55 8.37 7.76 3ijpA1 LEU 256 HA -0.15 0.26 1.03 -0.75 4.35 4.73 3ijpA1 LEU 256 HB2 -0.13 0.03 0.08 -0.04 1.64 1.58 3ijpA1 LEU 256 HB3 -0.18 -0.03 0.19 -0.04 1.64 1.58 3ijpA1 LEU 256 HG -0.11 -0.02 -0.17 -0.04 1.64 1.30 3ijpA1 LEU 256 HD13 -0.07 0.02 0.02 -0.04 0.93 0.86 3ijpA1 LEU 256 HD23 -0.10 -0.02 -0.07 -0.04 0.89 0.65 3ijpA1 TYR 257 H 0.02 0.64 0.45 -0.55 8.29 8.85 3ijpA1 TYR 257 HA -0.01 0.15 0.89 -0.75 4.56 4.83 3ijpA1 TYR 257 HB2 0.03 0.02 -0.01 -0.04 3.06 3.06 3ijpA1 TYR 257 HB3 -0.13 -0.09 0.08 -0.04 2.98 2.80 3ijpA1 TYR 257 HD2 0.17 -0.02 -0.15 -0.04 7.15 7.11 3ijpA1 TYR 257 HE2 0.22 0.10 -0.20 -0.04 6.85 6.92 3ijpA1 SER 258 H -0.00 0.13 0.21 -0.55 8.46 8.25 3ijpA1 SER 258 HA -0.06 0.39 0.89 -0.75 4.49 4.95 3ijpA1 SER 258 HB2 -0.06 -0.11 0.19 -0.04 3.95 3.93 3ijpA1 SER 258 HB3 -0.04 0.16 0.01 -0.04 3.93 4.02 3ijpA1 MET 259 H -0.09 0.16 0.09 -0.55 8.47 8.09 3ijpA1 MET 259 HA -0.22 0.18 0.48 -0.75 4.52 4.21 3ijpA1 MET 259 HB2 -0.07 -0.02 0.07 -0.04 2.15 2.09 3ijpA1 MET 259 HB3 -0.08 0.06 -0.04 -0.04 2.03 1.92 3ijpA1 MET 259 HG2 -0.07 -0.03 -0.13 -0.04 2.63 2.36 3ijpA1 MET 259 HG3 -0.02 -0.04 -0.06 -0.04 2.56 2.41 3ijpA1 MET 259 HE3 -0.06 0.01 -0.05 -0.04 2.10 1.97 3ijpA1 LEU 260 H -0.10 0.06 -0.18 -0.55 8.37 7.61 3ijpA1 LEU 260 HA -0.09 0.04 0.37 -0.75 4.35 3.92 3ijpA1 LEU 260 HB2 -0.06 -0.03 0.01 -0.04 1.64 1.53 3ijpA1 LEU 260 HB3 -0.04 0.14 -0.06 -0.04 1.64 1.64 3ijpA1 LEU 260 HG -0.05 -0.12 0.04 -0.04 1.64 1.47 3ijpA1 LEU 260 HD13 -0.02 0.04 -0.01 -0.04 0.93 0.90 3ijpA1 LEU 260 HD23 -0.04 0.00 -0.02 -0.04 0.89 0.80 3ijpA1 ASP 261 H -0.17 0.00 -0.30 -0.55 8.40 7.39 3ijpA1 ASP 261 HA -0.11 0.16 0.26 -0.75 4.63 4.19 3ijpA1 ASP 261 HB2 -0.45 0.07 0.09 -0.04 2.71 2.37 3ijpA1 ASP 261 HB3 -0.19 0.12 -0.02 -0.04 2.70 2.57 3ijpA1 VAL 262 H -0.62 0.17 -0.27 -0.55 8.24 6.97 3ijpA1 VAL 262 HA -2.08 0.11 0.30 -0.75 4.13 1.71 3ijpA1 VAL 262 HB -0.40 -0.05 0.09 -0.04 2.12 1.72 3ijpA1 VAL 262 HG13 -0.23 0.00 -0.26 -0.04 0.97 0.44 3ijpA1 VAL 262 HG23 -0.75 0.01 -0.06 -0.04 0.95 0.12 3ijpA1 LEU 263 H -0.26 0.42 -0.25 -0.55 8.37 7.73 3ijpA1 LEU 263 HA -0.09 0.13 0.54 -0.75 4.35 4.17 3ijpA1 LEU 263 HB2 -0.09 0.01 0.04 -0.04 1.64 1.55 3ijpA1 LEU 263 HB3 -0.05 -0.07 0.01 -0.04 1.64 1.48 3ijpA1 LEU 263 HG -0.11 0.03 -0.07 -0.04 1.64 1.45 3ijpA1 LEU 263 HD13 -0.04 -0.05 -0.12 -0.04 0.93 0.67 3ijpA1 LEU 263 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 3ijpA1 GLY 264 H -0.10 0.42 -0.27 -0.55 8.43 7.94 3ijpA1 GLY 264 HA2 0.01 0.03 0.45 -0.51 4.01 3.99 3ijpA1 GLY 264 HA3 -0.01 -0.09 0.19 -0.51 4.01 3.58 3ijpA1 LEU 265 H -0.02 0.29 -0.06 -0.55 8.37 8.04 3ijpA1 LEU 265 HA -0.01 0.13 -0.02 -0.75 4.35 3.70 3ijpA1 LEU 265 HB2 -0.04 0.08 -0.27 -0.04 1.64 1.37 3ijpA1 LEU 265 HB3 -0.04 -0.06 0.02 -0.04 1.64 1.51 3ijpA1 LEU 265 HG -0.02 0.02 -0.06 -0.04 1.64 1.54 3ijpA1 LEU 265 HD13 -0.01 0.03 -0.07 -0.04 0.93 0.83 3ijpA1 LEU 265 HD23 -0.03 -0.02 -0.17 -0.04 0.89 0.63