============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. PHE 6 1.000 40.846 -2.877 4.213 -99.200 -91.000 HIS 48 0.900 45.908 -16.289 7.755 -99.200 -91.000 PHE 51 1.000 47.543 -9.005 -3.159 -99.200 -91.000 PHE 57 1.000 49.726 -2.230 -8.631 -99.200 -91.000 TYR 59 0.840 52.698 5.895 -17.226 -99.200 -91.000 TRP 62 1.040 55.959 4.943 -8.880 -99.200 -91.000 TRP6 62 1.020 55.879 4.360 -6.601 -99.200 -91.000 HIS 82 0.900 45.190 -13.871 -7.654 -99.200 -91.000 TRP 91 1.040 56.000 2.712 -16.019 -99.200 -91.000 TRP6 91 1.020 54.004 1.839 -15.105 -99.200 -91.000 TRP 92 1.040 57.117 -3.533 -20.302 -99.200 -91.000 TRP6 92 1.020 55.495 -5.137 -20.912 -99.200 -91.000 PHE 106 1.000 53.607 -5.871 -10.030 -99.200 -91.000 PHE 107 1.000 54.470 -8.979 -3.354 -99.200 -91.000 HIS 110 0.900 62.750 -5.333 0.091 -99.200 -91.000 PHE 130 1.000 56.848 -12.083 -5.962 -99.200 -91.000 TYR 137 0.840 63.789 -20.787 9.118 -99.200 -91.000 HIS 156 0.900 64.592 -5.021 -23.452 -99.200 -91.000 PHE 161 1.000 60.034 -15.942 -8.041 -99.200 -91.000 TYR 168 0.840 67.296 -22.176 7.104 -99.200 -91.000 TYR 177 0.840 54.751 -18.596 -19.683 -99.200 -91.000 TYR 192 0.840 64.814 -27.787 -2.277 -99.200 -91.000 PHE 193 1.000 62.988 -22.098 -9.228 -99.200 -91.000 TYR 197 0.840 57.318 -23.964 -18.820 -99.200 -91.000 HIS 202 0.900 68.457 -12.359 -20.410 -99.200 -91.000 PHE 222 1.000 68.941 -22.318 -8.742 -99.200 -91.000 TYR 251 0.840 72.006 -24.370 -11.304 -99.200 -91.000 TYR 262 0.840 77.192 -18.152 -23.671 -99.200 -91.000 TYR 270 0.840 77.223 -10.571 -15.580 -99.200 -91.000 PHE 286 1.000 78.015 -25.369 -10.953 -99.200 -91.000 HIS 292 0.900 67.261 -33.893 -19.212 -99.200 -91.000 TRP 314 1.040 83.223 -26.192 -9.787 -99.200 -91.000 TRP6 314 1.020 82.949 -25.067 -11.843 -99.200 -91.000 TRP 316 1.040 79.871 -29.846 -13.625 -99.200 -91.000 TRP6 316 1.020 80.198 -28.830 -15.736 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ib4A1 ALA 1 HA -0.01 -0.07 0.24 -0.75 4.34 3.74 1ib4A1 ALA 1 HB3 -0.03 -0.01 0.07 -0.04 1.41 1.40 1ib4A1 THR 2 H -0.01 0.07 0.14 -0.55 8.28 7.93 1ib4A1 THR 2 HA -0.02 0.09 0.51 -0.75 4.39 4.22 1ib4A1 THR 2 HB -0.01 0.03 0.15 -0.04 4.32 4.45 1ib4A1 THR 2 HG23 0.00 0.03 0.12 -0.04 1.22 1.33 1ib4A1 THR 3 H -0.03 0.26 0.26 -0.55 8.28 8.22 1ib4A1 THR 3 HA -0.03 0.17 0.84 -0.75 4.39 4.62 1ib4A1 THR 3 HB -0.05 -0.05 0.09 -0.04 4.32 4.27 1ib4A1 THR 3 HG23 -0.05 -0.02 -0.09 -0.04 1.22 1.02 1ib4A1 CYS 4 H -0.08 0.81 0.39 -0.55 8.50 9.07 1ib4A1 CYS 4 HA -0.23 0.17 1.07 -0.75 4.58 4.84 1ib4A1 CYS 4 HB2 -0.20 -0.02 0.03 -0.04 2.97 2.74 1ib4A1 CYS 4 HB3 -0.55 0.01 -0.01 -0.04 2.97 2.38 1ib4A1 THR 5 H -0.41 0.22 0.19 -0.55 8.28 7.73 1ib4A1 THR 5 HA -0.30 0.34 1.07 -0.75 4.39 4.76 1ib4A1 THR 5 HB -0.17 -0.02 0.12 -0.04 4.32 4.21 1ib4A1 THR 5 HG23 -0.07 -0.01 -0.11 -0.04 1.22 0.98 1ib4A1 PHE 6 H -0.09 0.67 0.37 -0.55 8.34 8.73 1ib4A1 PHE 6 HA -0.02 0.15 0.91 -0.75 4.62 4.91 1ib4A1 PHE 6 HB2 -0.03 -0.04 0.04 -0.04 3.15 3.07 1ib4A1 PHE 6 HB3 -0.02 -0.04 0.14 -0.04 3.06 3.09 1ib4A1 PHE 6 HD2 -0.03 -0.00 -0.11 -0.04 7.28 7.10 1ib4A1 PHE 6 HE2 -0.02 0.03 -0.15 -0.04 7.38 7.20 1ib4A1 PHE 6 HZ -0.01 0.06 -0.20 -0.04 7.32 7.12 1ib4A1 SER 7 H 0.10 0.24 0.20 -0.55 8.46 8.45 1ib4A1 SER 7 HA 0.05 0.27 0.83 -0.75 4.49 4.88 1ib4A1 SER 7 HB2 0.02 0.05 0.10 -0.04 3.95 4.08 1ib4A1 SER 7 HB3 0.02 -0.01 -0.18 -0.04 3.93 3.71 1ib4A1 GLY 8 H 0.02 0.51 0.12 -0.55 8.43 8.54 1ib4A1 GLY 8 HA2 0.01 0.20 0.48 -0.51 4.01 4.19 1ib4A1 GLY 8 HA3 0.01 -0.01 0.55 -0.51 4.01 4.05 1ib4A1 SER 9 H 0.00 0.16 0.30 -0.55 8.46 8.38 1ib4A1 SER 9 HA -0.01 0.36 0.66 -0.75 4.49 4.75 1ib4A1 SER 9 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 1ib4A1 SER 9 HB3 -0.01 0.06 0.15 -0.04 3.93 4.09 1ib4A1 ASN 10 H 0.01 0.14 0.07 -0.55 8.53 8.20 1ib4A1 ASN 10 HA -0.01 0.25 0.96 -0.75 4.76 5.21 1ib4A1 ASN 10 HB2 0.01 -0.00 0.12 -0.04 2.88 2.97 1ib4A1 ASN 10 HB3 0.01 0.00 0.17 -0.04 2.79 2.93 1ib4A1 ASN 10 HD21 -0.01 0.04 0.05 -0.04 7.03 7.07 1ib4A1 ASN 10 HD22 -0.01 -0.04 0.09 -0.04 7.74 7.74 1ib4A1 GLY 11 H 0.01 0.25 -0.40 -0.55 8.43 7.74 1ib4A1 GLY 11 HA2 0.09 0.05 0.35 -0.51 4.01 3.99 1ib4A1 GLY 11 HA3 0.06 0.09 0.04 -0.51 4.01 3.69 1ib4A1 ALA 12 H -0.03 0.19 -0.27 -0.55 8.40 7.74 1ib4A1 ALA 12 HA -0.08 0.08 0.27 -0.75 4.34 3.86 1ib4A1 ALA 12 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 1ib4A1 SER 13 H -0.05 0.08 -0.35 -0.55 8.46 7.59 1ib4A1 SER 13 HA -0.06 0.09 0.41 -0.75 4.49 4.17 1ib4A1 SER 13 HB2 -0.04 -0.01 0.11 -0.04 3.95 3.97 1ib4A1 SER 13 HB3 -0.04 0.12 0.13 -0.04 3.93 4.10 1ib4A1 SER 14 H -0.08 0.43 -0.06 -0.55 8.46 8.20 1ib4A1 SER 14 HA -0.08 0.04 0.39 -0.75 4.49 4.08 1ib4A1 SER 14 HB2 0.00 0.03 0.12 -0.04 3.95 4.05 1ib4A1 SER 14 HB3 0.11 -0.00 0.04 -0.04 3.93 4.03 1ib4A1 ALA 15 H -0.47 0.69 -0.20 -0.55 8.40 7.88 1ib4A1 ALA 15 HA -1.42 -0.02 0.35 -0.75 4.34 2.49 1ib4A1 ALA 15 HB3 -0.40 0.02 0.03 -0.04 1.41 1.02 1ib4A1 SER 16 H -0.19 0.55 -0.09 -0.55 8.46 8.18 1ib4A1 SER 16 HA -0.09 0.15 0.44 -0.75 4.49 4.24 1ib4A1 SER 16 HB2 -0.06 -0.04 0.21 -0.04 3.95 4.01 1ib4A1 SER 16 HB3 -0.08 0.06 0.21 -0.04 3.93 4.07 1ib4A1 LYS 17 H -0.14 0.33 -0.37 -0.55 8.42 7.69 1ib4A1 LYS 17 HA -0.04 0.05 0.58 -0.75 4.32 4.16 1ib4A1 LYS 17 HB2 -0.05 0.00 0.08 -0.04 1.87 1.86 1ib4A1 LYS 17 HB3 -0.06 0.05 0.13 -0.04 1.79 1.87 1ib4A1 LYS 17 HG2 -0.01 -0.00 -0.02 -0.04 1.46 1.39 1ib4A1 LYS 17 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.43 1ib4A1 LYS 17 HD2 -0.01 -0.04 -0.01 -0.04 1.69 1.59 1ib4A1 LYS 17 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 1ib4A1 LYS 17 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 1ib4A1 LYS 17 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1ib4A1 SER 18 H -0.15 0.49 -0.06 -0.55 8.46 8.19 1ib4A1 SER 18 HA 0.01 0.29 1.22 -0.75 4.49 5.26 1ib4A1 SER 18 HB2 0.14 0.03 -0.02 -0.04 3.95 4.06 1ib4A1 SER 18 HB3 0.12 -0.08 0.09 -0.04 3.93 4.02 1ib4A1 LYS 19 H -0.06 0.45 -0.06 -0.55 8.42 8.19 1ib4A1 LYS 19 HA 0.05 -0.02 0.31 -0.75 4.32 3.91 1ib4A1 LYS 19 HB2 0.01 -0.06 0.05 -0.04 1.87 1.82 1ib4A1 LYS 19 HB3 -0.06 0.15 0.12 -0.04 1.79 1.96 1ib4A1 LYS 19 HG2 -0.03 0.05 -0.01 -0.04 1.46 1.43 1ib4A1 LYS 19 HG3 -0.00 -0.03 -0.18 -0.04 1.46 1.21 1ib4A1 LYS 19 HD2 -0.00 0.06 -0.19 -0.04 1.69 1.52 1ib4A1 LYS 19 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.61 1ib4A1 LYS 19 HE2 -0.04 0.12 0.18 -0.04 2.99 3.21 1ib4A1 LYS 19 HE3 -0.01 -0.06 0.00 -0.04 2.99 2.88 1ib4A1 THR 20 H 0.01 0.16 -0.44 -0.55 8.28 7.46 1ib4A1 THR 20 HA 0.03 0.14 0.73 -0.75 4.39 4.54 1ib4A1 THR 20 HB 0.02 -0.03 0.19 -0.04 4.32 4.45 1ib4A1 THR 20 HG23 0.01 -0.00 -0.02 -0.04 1.22 1.17 1ib4A1 SER 21 H 0.05 0.55 -0.34 -0.55 8.46 8.17 1ib4A1 SER 21 HA 0.03 0.17 0.88 -0.75 4.49 4.81 1ib4A1 SER 21 HB2 0.05 0.16 0.09 -0.04 3.95 4.21 1ib4A1 SER 21 HB3 0.03 -0.08 0.15 -0.04 3.93 3.99 1ib4A1 CYS 22 H 0.06 0.35 -0.21 -0.55 8.50 8.14 1ib4A1 CYS 22 HA 0.04 0.07 0.77 -0.75 4.58 4.71 1ib4A1 CYS 22 HB2 0.11 0.07 -0.01 -0.04 2.97 3.11 1ib4A1 CYS 22 HB3 0.07 0.05 -0.21 -0.04 2.97 2.84 1ib4A1 SER 23 H 0.01 0.16 0.07 -0.55 8.46 8.16 1ib4A1 SER 23 HA 0.04 0.11 0.52 -0.75 4.49 4.40 1ib4A1 SER 23 HB2 -0.02 0.15 0.06 -0.04 3.95 4.10 1ib4A1 SER 23 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 1ib4A1 THR 24 H 0.01 0.17 -0.05 -0.55 8.28 7.86 1ib4A1 THR 24 HA 0.07 0.37 1.03 -0.75 4.39 5.11 1ib4A1 THR 24 HB -0.03 -0.09 0.18 -0.04 4.32 4.34 1ib4A1 THR 24 HG23 0.02 -0.02 -0.16 -0.04 1.22 1.02 1ib4A1 ILE 25 H 0.06 0.76 0.37 -0.55 8.25 8.89 1ib4A1 ILE 25 HA 0.03 0.25 1.19 -0.75 4.18 4.90 1ib4A1 ILE 25 HB 0.39 -0.01 0.05 -0.04 1.89 2.27 1ib4A1 ILE 25 HG12 0.03 0.01 0.07 -0.04 1.49 1.55 1ib4A1 ILE 25 HG13 0.05 -0.07 -0.38 -0.04 1.21 0.77 1ib4A1 ILE 25 HG23 0.11 0.04 -0.10 -0.04 0.93 0.94 1ib4A1 ILE 25 HD13 0.11 -0.00 -0.10 -0.04 0.88 0.84 1ib4A1 VAL 26 H -0.08 0.93 0.43 -0.55 8.24 8.97 1ib4A1 VAL 26 HA -0.03 0.21 1.09 -0.75 4.13 4.64 1ib4A1 VAL 26 HB -0.08 -0.04 0.16 -0.04 2.12 2.12 1ib4A1 VAL 26 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.67 1ib4A1 VAL 26 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.76 1ib4A1 LEU 27 H -0.10 0.79 0.37 -0.55 8.37 8.89 1ib4A1 LEU 27 HA 0.05 0.19 0.94 -0.75 4.35 4.79 1ib4A1 LEU 27 HB2 -0.25 -0.04 0.28 -0.04 1.64 1.58 1ib4A1 LEU 27 HB3 -0.04 -0.05 0.03 -0.04 1.64 1.54 1ib4A1 LEU 27 HG -0.24 0.07 -0.10 -0.04 1.64 1.33 1ib4A1 LEU 27 HD13 -0.51 -0.00 -0.08 -0.04 0.93 0.30 1ib4A1 LEU 27 HD23 0.08 0.00 -0.18 -0.04 0.89 0.75 1ib4A1 SER 28 H 0.04 0.70 0.26 -0.55 8.46 8.91 1ib4A1 SER 28 HA 0.06 0.21 0.83 -0.75 4.49 4.83 1ib4A1 SER 28 HB2 0.01 0.01 -0.11 -0.04 3.95 3.82 1ib4A1 SER 28 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96 1ib4A1 ASN 29 H 0.08 0.47 0.12 -0.55 8.53 8.65 1ib4A1 ASN 29 HA 0.05 0.35 0.42 -0.75 4.76 4.83 1ib4A1 ASN 29 HB2 0.03 0.07 -0.04 -0.04 2.88 2.89 1ib4A1 ASN 29 HB3 0.02 0.01 0.28 -0.04 2.79 3.06 1ib4A1 ASN 29 HD21 0.03 0.01 -0.01 -0.04 7.03 7.02 1ib4A1 ASN 29 HD22 0.03 0.04 -0.11 -0.04 7.74 7.65 1ib4A1 VAL 30 H 0.05 0.08 -0.27 -0.55 8.24 7.55 1ib4A1 VAL 30 HA 0.01 0.14 0.61 -0.75 4.13 4.14 1ib4A1 VAL 30 HB 0.03 -0.01 0.00 -0.04 2.12 2.10 1ib4A1 VAL 30 HG13 -0.03 -0.01 -0.26 -0.04 0.97 0.63 1ib4A1 VAL 30 HG23 0.05 -0.02 -0.25 -0.04 0.95 0.68 1ib4A1 ALA 31 H -0.02 0.78 0.20 -0.55 8.40 8.80 1ib4A1 ALA 31 HA -0.12 0.14 0.96 -0.75 4.34 4.57 1ib4A1 ALA 31 HB3 -0.02 -0.02 -0.05 -0.04 1.41 1.27 1ib4A1 VAL 32 H -0.27 0.81 0.23 -0.55 8.24 8.46 1ib4A1 VAL 32 HA -0.03 0.01 0.49 -0.75 4.13 3.85 1ib4A1 VAL 32 HB 0.02 -0.03 0.23 -0.04 2.12 2.31 1ib4A1 VAL 32 HG13 0.17 0.05 -0.18 -0.04 0.97 0.97 1ib4A1 VAL 32 HG23 -0.20 0.01 -0.01 -0.04 0.95 0.71 1ib4A1 PRO 33 HA -0.01 -0.02 0.38 -0.51 4.44 4.29 1ib4A1 PRO 33 HB2 -0.06 0.08 -0.06 -0.04 2.28 2.19 1ib4A1 PRO 33 HB3 -0.04 0.02 0.11 -0.04 2.02 2.06 1ib4A1 PRO 33 HG2 -0.04 -0.00 0.07 -0.04 2.03 2.03 1ib4A1 PRO 33 HG3 -0.03 0.11 0.18 -0.04 2.03 2.25 1ib4A1 PRO 33 HD2 -0.01 0.04 0.16 -0.04 3.68 3.83 1ib4A1 PRO 33 HD3 -0.02 0.27 0.36 -0.04 3.65 4.21 1ib4A1 SER 34 H -0.02 0.05 0.16 -0.55 8.46 8.10 1ib4A1 SER 34 HA 0.04 0.19 0.33 -0.75 4.49 4.30 1ib4A1 SER 34 HB2 -0.07 0.12 -0.44 -0.04 3.95 3.52 1ib4A1 SER 34 HB3 0.00 -0.17 -0.09 -0.04 3.93 3.64 1ib4A1 GLY 35 H -0.31 0.20 0.07 -0.55 8.43 7.85 1ib4A1 GLY 35 HA2 -2.40 -0.02 0.21 -0.51 4.01 1.28 1ib4A1 GLY 35 HA3 -0.81 0.04 0.28 -0.51 4.01 3.01 1ib4A1 THR 36 H -0.29 0.34 -0.28 -0.55 8.28 7.50 1ib4A1 THR 36 HA -0.37 0.20 0.99 -0.75 4.39 4.46 1ib4A1 THR 36 HB -0.09 -0.06 0.06 -0.04 4.32 4.19 1ib4A1 THR 36 HG23 -0.17 0.04 -0.32 -0.04 1.22 0.73 1ib4A1 THR 37 H 0.08 0.11 0.10 -0.55 8.28 8.02 1ib4A1 THR 37 HA 0.29 0.32 0.77 -0.75 4.39 5.02 1ib4A1 THR 37 HB 0.12 -0.12 -0.02 -0.04 4.32 4.26 1ib4A1 THR 37 HG23 0.03 -0.03 -0.60 -0.04 1.22 0.58 1ib4A1 LEU 38 H 0.16 1.09 0.37 -0.55 8.37 9.44 1ib4A1 LEU 38 HA 0.05 0.01 0.69 -0.75 4.35 4.35 1ib4A1 LEU 38 HB2 0.23 0.13 0.19 -0.04 1.64 2.15 1ib4A1 LEU 38 HB3 0.12 -0.12 0.23 -0.04 1.64 1.83 1ib4A1 LEU 38 HG 0.05 -0.06 -0.02 -0.04 1.64 1.58 1ib4A1 LEU 38 HD13 0.19 -0.01 -0.06 -0.04 0.93 1.01 1ib4A1 LEU 38 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.68 1ib4A1 ASP 39 H 0.00 0.23 0.14 -0.55 8.40 8.23 1ib4A1 ASP 39 HA -0.00 0.05 0.54 -0.75 4.63 4.47 1ib4A1 ASP 39 HB2 0.01 0.07 0.07 -0.04 2.71 2.82 1ib4A1 ASP 39 HB3 -0.02 0.01 0.23 -0.04 2.70 2.89 1ib4A1 LEU 40 H -0.01 0.71 0.39 -0.55 8.37 8.91 1ib4A1 LEU 40 HA -0.01 0.14 0.65 -0.75 4.35 4.37 1ib4A1 LEU 40 HB2 0.01 0.08 0.01 -0.04 1.64 1.69 1ib4A1 LEU 40 HB3 0.04 -0.10 0.17 -0.04 1.64 1.70 1ib4A1 LEU 40 HG 0.02 -0.00 -0.02 -0.04 1.64 1.59 1ib4A1 LEU 40 HD13 -0.04 -0.00 -0.22 -0.04 0.93 0.63 1ib4A1 LEU 40 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.73 1ib4A1 THR 41 H 0.00 0.01 -0.25 -0.55 8.28 7.49 1ib4A1 THR 41 HA 0.03 -0.08 0.42 -0.75 4.39 4.00 1ib4A1 THR 41 HB 0.01 -0.01 0.00 -0.04 4.32 4.28 1ib4A1 THR 41 HG23 0.02 -0.00 -0.21 -0.04 1.22 0.98 1ib4A1 LYS 42 H 0.04 0.06 0.11 -0.55 8.42 8.08 1ib4A1 LYS 42 HA 0.03 -0.02 0.28 -0.75 4.32 3.85 1ib4A1 LYS 42 HB2 0.02 0.14 -0.55 -0.04 1.87 1.44 1ib4A1 LYS 42 HB3 0.02 -0.01 0.16 -0.04 1.79 1.92 1ib4A1 LYS 42 HG2 0.03 -0.07 -0.11 -0.04 1.46 1.27 1ib4A1 LYS 42 HG3 0.02 -0.01 -0.08 -0.04 1.46 1.35 1ib4A1 LYS 42 HD2 0.03 0.07 0.02 -0.04 1.69 1.76 1ib4A1 LYS 42 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 1ib4A1 LYS 42 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.95 1ib4A1 LYS 42 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.93 1ib4A1 LEU 43 H 0.04 0.31 0.02 -0.55 8.37 8.19 1ib4A1 LEU 43 HA 0.03 0.08 0.42 -0.75 4.35 4.12 1ib4A1 LEU 43 HB2 0.05 -0.07 0.06 -0.04 1.64 1.63 1ib4A1 LEU 43 HB3 0.04 0.05 0.06 -0.04 1.64 1.75 1ib4A1 LEU 43 HG 0.04 0.32 0.02 -0.04 1.64 1.98 1ib4A1 LEU 43 HD13 0.06 -0.04 -0.04 -0.04 0.93 0.86 1ib4A1 LEU 43 HD23 0.02 0.00 -0.08 -0.04 0.89 0.79 1ib4A1 ASN 44 H 0.03 0.17 0.14 -0.55 8.53 8.34 1ib4A1 ASN 44 HA 0.03 0.03 0.62 -0.75 4.76 4.69 1ib4A1 ASN 44 HB2 0.04 0.04 0.10 -0.04 2.88 3.02 1ib4A1 ASN 44 HB3 0.03 0.05 0.02 -0.04 2.79 2.85 1ib4A1 ASN 44 HD21 0.02 0.15 0.15 -0.04 7.03 7.31 1ib4A1 ASN 44 HD22 0.03 -0.02 -0.02 -0.04 7.74 7.68 1ib4A1 ASP 45 H 0.03 0.05 0.21 -0.55 8.40 8.13 1ib4A1 ASP 45 HA 0.03 0.17 0.51 -0.75 4.63 4.59 1ib4A1 ASP 45 HB2 0.02 -0.05 0.18 -0.04 2.71 2.82 1ib4A1 ASP 45 HB3 0.02 -0.03 0.15 -0.04 2.70 2.81 1ib4A1 GLY 46 H 0.03 0.56 0.31 -0.55 8.43 8.79 1ib4A1 GLY 46 HA2 0.05 0.31 0.56 -0.51 4.01 4.42 1ib4A1 GLY 46 HA3 0.06 -0.03 0.65 -0.51 4.01 4.19 1ib4A1 THR 47 H 0.06 0.43 -0.07 -0.55 8.28 8.16 1ib4A1 THR 47 HA 0.13 0.16 0.52 -0.75 4.39 4.45 1ib4A1 THR 47 HB 0.06 -0.16 0.05 -0.04 4.32 4.23 1ib4A1 THR 47 HG23 0.08 0.01 -0.10 -0.04 1.22 1.16 1ib4A1 HIS 48 H 0.23 0.67 0.51 -0.55 8.41 9.27 1ib4A1 HIS 48 HA 0.04 0.25 1.23 -0.75 4.63 5.39 1ib4A1 HIS 48 HB2 0.02 -0.04 0.26 -0.04 3.26 3.46 1ib4A1 HIS 48 HB3 0.02 -0.07 0.04 -0.04 3.20 3.14 1ib4A1 HIS 48 HD2 0.02 -0.07 -0.01 -0.04 6.97 6.86 1ib4A1 HIS 48 HE1 0.01 -0.01 0.03 -0.04 7.75 7.74 1ib4A1 VAL 49 H 0.07 0.83 0.50 -0.55 8.24 9.08 1ib4A1 VAL 49 HA 0.03 0.26 1.12 -0.75 4.13 4.79 1ib4A1 VAL 49 HB 0.10 -0.08 0.18 -0.04 2.12 2.27 1ib4A1 VAL 49 HG13 -0.16 -0.01 -0.12 -0.04 0.97 0.63 1ib4A1 VAL 49 HG23 0.05 0.02 -0.16 -0.04 0.95 0.82 1ib4A1 ILE 50 H -0.03 0.74 0.42 -0.55 8.25 8.83 1ib4A1 ILE 50 HA 0.06 0.26 1.15 -0.75 4.18 4.90 1ib4A1 ILE 50 HB 0.00 -0.08 0.11 -0.04 1.89 1.89 1ib4A1 ILE 50 HG12 0.06 0.03 -0.17 -0.04 1.49 1.37 1ib4A1 ILE 50 HG13 0.06 -0.02 -0.39 -0.04 1.21 0.82 1ib4A1 ILE 50 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 1ib4A1 ILE 50 HD13 0.03 -0.01 -0.12 -0.04 0.88 0.74 1ib4A1 PHE 51 H 0.18 0.85 0.45 -0.55 8.34 9.26 1ib4A1 PHE 51 HA 0.06 0.13 0.95 -0.75 4.62 5.00 1ib4A1 PHE 51 HB2 -0.13 0.04 0.26 -0.04 3.15 3.27 1ib4A1 PHE 51 HB3 0.09 0.01 0.02 -0.04 3.06 3.14 1ib4A1 PHE 51 HD2 0.12 0.07 -0.04 -0.04 7.28 7.39 1ib4A1 PHE 51 HE2 0.20 -0.00 -0.09 -0.04 7.38 7.44 1ib4A1 PHE 51 HZ 0.13 0.00 -0.10 -0.04 7.32 7.30 1ib4A1 SER 52 H 0.14 0.84 0.43 -0.55 8.46 9.32 1ib4A1 SER 52 HA 0.15 0.11 0.86 -0.75 4.49 4.86 1ib4A1 SER 52 HB2 0.05 -0.00 -0.20 -0.04 3.95 3.76 1ib4A1 SER 52 HB3 0.05 -0.01 -0.09 -0.04 3.93 3.84 1ib4A1 GLY 53 H 0.12 0.17 0.12 -0.55 8.43 8.29 1ib4A1 GLY 53 HA2 0.08 0.11 0.34 -0.51 4.01 4.04 1ib4A1 GLY 53 HA3 0.08 -0.04 0.50 -0.51 4.01 4.03 1ib4A1 GLU 54 H 0.07 0.12 0.28 -0.55 8.60 8.52 1ib4A1 GLU 54 HA 0.10 0.32 1.24 -0.75 4.29 5.19 1ib4A1 GLU 54 HB2 0.05 -0.00 0.01 -0.04 2.09 2.10 1ib4A1 GLU 54 HB3 0.04 -0.04 0.15 -0.04 1.99 2.11 1ib4A1 GLU 54 HG2 0.06 0.07 -0.33 -0.04 2.34 2.10 1ib4A1 GLU 54 HG3 0.06 0.00 0.01 -0.04 2.34 2.37 1ib4A1 THR 55 H 0.14 0.61 0.45 -0.55 8.28 8.93 1ib4A1 THR 55 HA 0.01 0.25 0.89 -0.75 4.39 4.79 1ib4A1 THR 55 HB 0.20 -0.11 0.24 -0.04 4.32 4.60 1ib4A1 THR 55 HG23 -0.12 0.02 -0.06 -0.04 1.22 1.02 1ib4A1 THR 56 H -0.22 0.55 0.42 -0.55 8.28 8.48 1ib4A1 THR 56 HA -0.00 0.34 0.97 -0.75 4.39 4.94 1ib4A1 THR 56 HB 0.03 0.03 0.08 -0.04 4.32 4.43 1ib4A1 THR 56 HG23 0.03 0.00 -0.23 -0.04 1.22 0.99 1ib4A1 PHE 57 H 0.23 0.31 0.20 -0.55 8.34 8.53 1ib4A1 PHE 57 HA 0.08 0.21 1.00 -0.75 4.62 5.16 1ib4A1 PHE 57 HB2 0.14 0.04 0.05 -0.04 3.15 3.34 1ib4A1 PHE 57 HB3 0.13 0.08 0.05 -0.04 3.06 3.29 1ib4A1 PHE 57 HD2 0.05 0.12 -0.05 -0.04 7.28 7.37 1ib4A1 PHE 57 HE2 0.12 0.01 -0.24 -0.04 7.38 7.22 1ib4A1 PHE 57 HZ 0.15 -0.05 -0.19 -0.04 7.32 7.18 1ib4A1 GLY 58 H 0.17 0.68 0.09 -0.55 8.43 8.83 1ib4A1 GLY 58 HA2 0.11 0.04 0.52 -0.51 4.01 4.16 1ib4A1 GLY 58 HA3 0.08 -0.11 0.34 -0.51 4.01 3.81 1ib4A1 TYR 59 H 0.12 0.08 0.19 -0.55 8.29 8.14 1ib4A1 TYR 59 HA -0.03 0.19 0.57 -0.75 4.56 4.54 1ib4A1 TYR 59 HB2 -0.34 0.05 0.10 -0.04 3.06 2.82 1ib4A1 TYR 59 HB3 -0.19 -0.06 0.18 -0.04 2.98 2.87 1ib4A1 TYR 59 HD2 -1.30 -0.01 -0.05 -0.04 7.15 5.75 1ib4A1 TYR 59 HE2 -1.25 -0.00 -0.15 -0.04 6.85 5.40 1ib4A1 LYS 60 H 0.12 0.33 0.22 -0.55 8.42 8.54 1ib4A1 LYS 60 HA -0.60 0.05 0.37 -0.75 4.32 3.38 1ib4A1 LYS 60 HB2 -0.16 0.14 -0.24 -0.04 1.87 1.57 1ib4A1 LYS 60 HB3 -0.12 -0.11 -0.15 -0.04 1.79 1.37 1ib4A1 LYS 60 HG2 -0.05 0.11 -0.20 -0.04 1.46 1.28 1ib4A1 LYS 60 HG3 -0.13 -0.01 0.04 -0.04 1.46 1.32 1ib4A1 LYS 60 HD2 -0.21 0.01 -0.19 -0.04 1.69 1.26 1ib4A1 LYS 60 HD3 -0.44 -0.08 -0.19 -0.04 1.68 0.93 1ib4A1 LYS 60 HE2 -0.09 0.06 -0.08 -0.04 2.99 2.84 1ib4A1 LYS 60 HE3 -0.09 -0.02 -0.04 -0.04 2.99 2.81 1ib4A1 GLU 61 H -0.13 0.11 0.11 -0.55 8.60 8.15 1ib4A1 GLU 61 HA 0.42 0.38 0.77 -0.75 4.29 5.12 1ib4A1 GLU 61 HB2 0.06 -0.05 0.25 -0.04 2.09 2.31 1ib4A1 GLU 61 HB3 0.14 -0.05 0.14 -0.04 1.99 2.17 1ib4A1 GLU 61 HG2 0.22 0.15 0.09 -0.04 2.34 2.77 1ib4A1 GLU 61 HG3 0.01 -0.04 0.07 -0.04 2.34 2.34 1ib4A1 TRP 62 H 0.38 0.43 0.15 -0.55 7.97 8.38 1ib4A1 TRP 62 HA 0.00 0.10 0.32 -0.75 4.62 4.29 1ib4A1 TRP 62 HB2 -0.02 -0.08 0.14 -0.04 3.23 3.22 1ib4A1 TRP 62 HB3 -0.01 0.11 -0.16 -0.04 3.23 3.13 1ib4A1 TRP 62 HD1 0.07 0.36 -0.11 -0.04 7.22 7.50 1ib4A1 TRP 62 HE1 -0.02 0.06 -0.03 -0.04 10.20 10.17 1ib4A1 TRP 62 HE3 -0.03 -0.00 -0.03 -0.04 7.59 7.48 1ib4A1 TRP 62 HZ2 -0.08 0.20 -0.25 -0.04 7.44 7.27 1ib4A1 TRP 62 HZ3 -0.04 0.04 -0.25 -0.04 7.13 6.84 1ib4A1 TRP 62 HH2 -0.06 0.09 -0.67 -0.04 7.19 6.51 1ib4A1 SER 63 H 0.02 0.17 0.07 -0.55 8.46 8.18 1ib4A1 SER 63 HA -0.30 0.36 0.60 -0.75 4.49 4.39 1ib4A1 SER 63 HB2 -0.07 0.02 0.05 -0.04 3.95 3.91 1ib4A1 SER 63 HB3 -0.16 -0.01 0.06 -0.04 3.93 3.78 1ib4A1 GLY 64 H -2.09 -0.01 -0.16 -0.55 8.43 5.62 1ib4A1 GLY 64 HA2 -2.23 0.12 -0.01 -0.51 4.01 1.39 1ib4A1 GLY 64 HA3 -0.92 0.10 0.51 -0.51 4.01 3.20 1ib4A1 PRO 65 HA -0.47 0.27 0.30 -0.51 4.44 4.03 1ib4A1 PRO 65 HB2 -0.21 0.20 -0.15 -0.04 2.28 2.07 1ib4A1 PRO 65 HB3 -0.20 -0.05 -0.16 -0.04 2.02 1.56 1ib4A1 PRO 65 HG2 -0.11 -0.01 -0.19 -0.04 2.03 1.68 1ib4A1 PRO 65 HG3 -0.15 -0.02 -0.02 -0.04 2.03 1.80 1ib4A1 PRO 65 HD2 -0.06 0.07 0.09 -0.04 3.68 3.73 1ib4A1 PRO 65 HD3 -0.12 0.09 0.17 -0.04 3.65 3.75 1ib4A1 LEU 66 H -0.47 0.52 0.28 -0.55 8.37 8.15 1ib4A1 LEU 66 HA -0.05 0.12 0.54 -0.75 4.35 4.22 1ib4A1 LEU 66 HB2 -0.92 0.08 0.32 -0.04 1.64 1.09 1ib4A1 LEU 66 HB3 -1.15 -0.07 0.01 -0.04 1.64 0.39 1ib4A1 LEU 66 HG -1.49 -0.03 0.03 -0.04 1.64 0.10 1ib4A1 LEU 66 HD13 -0.22 0.02 -0.02 -0.04 0.93 0.67 1ib4A1 LEU 66 HD23 -1.45 0.02 -0.02 -0.04 0.89 -0.61 1ib4A1 ILE 67 H -0.24 0.64 0.18 -0.55 8.25 8.29 1ib4A1 ILE 67 HA -0.03 0.15 0.97 -0.75 4.18 4.52 1ib4A1 ILE 67 HB -0.42 -0.01 0.04 -0.04 1.89 1.46 1ib4A1 ILE 67 HG12 0.26 0.02 -0.06 -0.04 1.49 1.67 1ib4A1 ILE 67 HG13 0.14 -0.04 -0.45 -0.04 1.21 0.82 1ib4A1 ILE 67 HG23 -0.46 -0.01 -0.19 -0.04 0.93 0.23 1ib4A1 ILE 67 HD13 0.35 -0.01 -0.13 -0.04 0.88 1.04 1ib4A1 SER 68 H -0.10 0.62 0.20 -0.55 8.46 8.63 1ib4A1 SER 68 HA -0.18 0.16 0.90 -0.75 4.49 4.61 1ib4A1 SER 68 HB2 -0.08 0.03 -0.25 -0.04 3.95 3.61 1ib4A1 SER 68 HB3 -0.04 -0.08 0.03 -0.04 3.93 3.79 1ib4A1 VAL 69 H -0.03 0.61 0.24 -0.55 8.24 8.52 1ib4A1 VAL 69 HA 0.03 0.20 0.71 -0.75 4.13 4.33 1ib4A1 VAL 69 HB 0.23 -0.03 -0.06 -0.04 2.12 2.21 1ib4A1 VAL 69 HG13 0.12 0.04 -0.08 -0.04 0.97 1.01 1ib4A1 VAL 69 HG23 0.07 -0.01 -0.24 -0.04 0.95 0.73 1ib4A1 SER 70 H 0.06 0.46 0.23 -0.55 8.46 8.66 1ib4A1 SER 70 HA 0.09 0.27 0.62 -0.75 4.49 4.72 1ib4A1 SER 70 HB2 0.08 0.21 0.22 -0.04 3.95 4.41 1ib4A1 SER 70 HB3 0.06 -0.03 -0.23 -0.04 3.93 3.69 1ib4A1 GLY 71 H 0.07 0.70 0.47 -0.55 8.43 9.13 1ib4A1 GLY 71 HA2 0.05 0.03 0.37 -0.51 4.01 3.95 1ib4A1 GLY 71 HA3 0.05 0.21 0.94 -0.51 4.01 4.71 1ib4A1 SER 72 H 0.04 0.28 0.13 -0.55 8.46 8.36 1ib4A1 SER 72 HA 0.04 0.25 1.09 -0.75 4.49 5.11 1ib4A1 SER 72 HB2 0.03 -0.03 0.02 -0.04 3.95 3.93 1ib4A1 SER 72 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 1ib4A1 ASP 73 H 0.02 0.62 0.31 -0.55 8.40 8.81 1ib4A1 ASP 73 HA 0.00 0.43 0.57 -0.75 4.63 4.88 1ib4A1 ASP 73 HB2 0.02 -0.00 0.03 -0.04 2.71 2.72 1ib4A1 ASP 73 HB3 0.01 0.02 0.29 -0.04 2.70 2.97 1ib4A1 LEU 74 H 0.02 0.04 -0.19 -0.55 8.37 7.70 1ib4A1 LEU 74 HA -0.01 0.35 0.74 -0.75 4.35 4.68 1ib4A1 LEU 74 HB2 0.05 -0.12 -0.12 -0.04 1.64 1.40 1ib4A1 LEU 74 HB3 0.04 0.07 -0.11 -0.04 1.64 1.59 1ib4A1 LEU 74 HG 0.04 -0.15 -0.54 -0.04 1.64 0.95 1ib4A1 LEU 74 HD13 0.07 0.02 -0.29 -0.04 0.93 0.68 1ib4A1 LEU 74 HD23 0.04 0.02 -0.19 -0.04 0.89 0.72 1ib4A1 THR 75 H -0.15 0.82 0.34 -0.55 8.28 8.75 1ib4A1 THR 75 HA -0.09 0.14 1.06 -0.75 4.39 4.75 1ib4A1 THR 75 HB -0.83 -0.03 0.23 -0.04 4.32 3.64 1ib4A1 THR 75 HG23 -0.12 -0.03 -0.06 -0.04 1.22 0.98 1ib4A1 ILE 76 H 0.03 0.67 0.33 -0.55 8.25 8.73 1ib4A1 ILE 76 HA 0.10 0.29 1.28 -0.75 4.18 5.09 1ib4A1 ILE 76 HB 0.18 0.02 0.04 -0.04 1.89 2.08 1ib4A1 ILE 76 HG12 0.28 -0.12 -0.10 -0.04 1.49 1.51 1ib4A1 ILE 76 HG13 0.39 0.10 -0.17 -0.04 1.21 1.50 1ib4A1 ILE 76 HG23 0.15 -0.01 -0.05 -0.04 0.93 0.98 1ib4A1 ILE 76 HD13 0.62 -0.02 -0.11 -0.04 0.88 1.34 1ib4A1 THR 77 H 0.13 0.81 0.47 -0.55 8.28 9.15 1ib4A1 THR 77 HA 0.07 0.30 1.16 -0.75 4.39 5.16 1ib4A1 THR 77 HB 0.03 0.04 0.10 -0.04 4.32 4.44 1ib4A1 THR 77 HG23 0.03 -0.02 -0.23 -0.04 1.22 0.96 1ib4A1 GLY 78 H -0.02 0.39 0.22 -0.55 8.43 8.47 1ib4A1 GLY 78 HA2 -0.41 0.11 0.99 -0.51 4.01 4.19 1ib4A1 GLY 78 HA3 -0.70 0.06 0.28 -0.51 4.01 3.13 1ib4A1 ALA 79 H -0.10 0.79 0.34 -0.55 8.40 8.87 1ib4A1 ALA 79 HA 0.04 0.01 0.55 -0.75 4.34 4.19 1ib4A1 ALA 79 HB3 0.07 -0.02 0.13 -0.04 1.41 1.54 1ib4A1 SER 80 H 0.07 0.08 0.20 -0.55 8.46 8.27 1ib4A1 SER 80 HA 0.12 0.08 0.52 -0.75 4.49 4.46 1ib4A1 SER 80 HB2 0.05 -0.02 0.15 -0.04 3.95 4.09 1ib4A1 SER 80 HB3 0.05 0.02 0.05 -0.04 3.93 4.01 1ib4A1 GLY 81 H 0.09 0.16 0.23 -0.55 8.43 8.36 1ib4A1 GLY 81 HA2 0.04 -0.01 0.38 -0.51 4.01 3.91 1ib4A1 GLY 81 HA3 0.06 0.05 0.46 -0.51 4.01 4.07 1ib4A1 HIS 82 H 0.29 0.51 -0.40 -0.55 8.41 8.26 1ib4A1 HIS 82 HA 0.07 0.06 0.50 -0.75 4.63 4.50 1ib4A1 HIS 82 HB2 0.13 -0.02 -0.14 -0.04 3.26 3.19 1ib4A1 HIS 82 HB3 0.10 0.02 0.13 -0.04 3.20 3.41 1ib4A1 HIS 82 HD2 0.12 0.00 -0.23 -0.04 6.97 6.81 1ib4A1 HIS 82 HE1 0.05 0.44 0.24 -0.04 7.75 8.44 1ib4A1 SER 83 H 0.07 0.66 0.41 -0.55 8.46 9.06 1ib4A1 SER 83 HA -0.49 0.12 0.33 -0.75 4.49 3.70 1ib4A1 SER 83 HB2 -0.07 -0.09 0.08 -0.04 3.95 3.83 1ib4A1 SER 83 HB3 -0.13 0.16 0.05 -0.04 3.93 3.97 1ib4A1 ILE 84 H -0.02 0.64 0.31 -0.55 8.25 8.63 1ib4A1 ILE 84 HA 0.18 0.17 1.27 -0.75 4.18 5.05 1ib4A1 ILE 84 HB 0.09 0.01 0.02 -0.04 1.89 1.98 1ib4A1 ILE 84 HG12 0.22 -0.04 -0.07 -0.04 1.49 1.56 1ib4A1 ILE 84 HG13 0.46 -0.04 -0.27 -0.04 1.21 1.33 1ib4A1 ILE 84 HG23 -0.01 -0.03 0.02 -0.04 0.93 0.86 1ib4A1 ILE 84 HD13 0.58 0.02 -0.11 -0.04 0.88 1.33 1ib4A1 ASN 85 H 0.21 0.73 0.25 -0.55 8.53 9.17 1ib4A1 ASN 85 HA 0.18 0.01 0.60 -0.75 4.76 4.80 1ib4A1 ASN 85 HB2 0.10 -0.05 -0.01 -0.04 2.88 2.87 1ib4A1 ASN 85 HB3 0.13 0.14 0.19 -0.04 2.79 3.21 1ib4A1 ASN 85 HD21 0.06 -0.02 -0.03 -0.04 7.03 7.00 1ib4A1 ASN 85 HD22 0.06 0.03 -0.02 -0.04 7.74 7.77 1ib4A1 GLY 86 H 0.33 0.59 0.35 -0.55 8.43 9.16 1ib4A1 GLY 86 HA2 0.25 0.06 0.50 -0.51 4.01 4.31 1ib4A1 GLY 86 HA3 0.35 0.04 0.33 -0.51 4.01 4.22 1ib4A1 ASP 87 H 0.14 0.04 -0.11 -0.55 8.40 7.92 1ib4A1 ASP 87 HA -0.02 -0.10 0.32 -0.75 4.63 4.07 1ib4A1 ASP 87 HB2 0.08 0.00 -0.04 -0.04 2.71 2.71 1ib4A1 ASP 87 HB3 0.11 0.18 0.08 -0.04 2.70 3.03 1ib4A1 GLY 88 H -0.20 0.20 -0.02 -0.55 8.43 7.87 1ib4A1 GLY 88 HA2 0.03 0.15 0.14 -0.51 4.01 3.82 1ib4A1 GLY 88 HA3 -0.55 0.10 -0.13 -0.51 4.01 2.93 1ib4A1 SER 89 H -0.87 0.02 -0.39 -0.55 8.46 6.67 1ib4A1 SER 89 HA -0.72 0.09 0.36 -0.75 4.49 3.47 1ib4A1 SER 89 HB2 -0.01 0.10 0.07 -0.04 3.95 4.07 1ib4A1 SER 89 HB3 -0.31 -0.09 0.01 -0.04 3.93 3.51 1ib4A1 ARG 90 H -0.27 0.39 -0.38 -0.55 8.46 7.65 1ib4A1 ARG 90 HA -0.39 0.04 0.54 -0.75 4.34 3.78 1ib4A1 ARG 90 HB2 -0.53 0.14 0.10 -0.04 1.90 1.57 1ib4A1 ARG 90 HB3 -1.26 -0.05 0.03 -0.04 1.80 0.48 1ib4A1 ARG 90 HG2 -0.44 -0.04 0.05 -0.04 1.67 1.20 1ib4A1 ARG 90 HG3 -0.26 -0.05 0.05 -0.04 1.67 1.37 1ib4A1 ARG 90 HD2 -0.46 -0.08 0.05 -0.04 3.22 2.70 1ib4A1 ARG 90 HD3 -0.19 -0.07 0.05 -0.04 3.22 2.96 1ib4A1 TRP 91 H 0.03 0.52 -0.13 -0.55 7.97 7.84 1ib4A1 TRP 91 HA 0.11 0.15 0.81 -0.75 4.62 4.94 1ib4A1 TRP 91 HB2 -0.07 0.09 0.14 -0.04 3.23 3.34 1ib4A1 TRP 91 HB3 0.11 -0.03 -0.10 -0.04 3.23 3.17 1ib4A1 TRP 91 HD1 0.11 0.02 -0.13 -0.04 7.22 7.17 1ib4A1 TRP 91 HE1 -0.04 0.19 -0.01 -0.04 10.20 10.30 1ib4A1 TRP 91 HE3 -0.13 -0.00 0.06 -0.04 7.59 7.47 1ib4A1 TRP 91 HZ2 0.06 -0.07 0.20 -0.04 7.44 7.59 1ib4A1 TRP 91 HZ3 0.01 0.28 0.00 -0.04 7.13 7.39 1ib4A1 TRP 91 HH2 0.13 0.10 -0.02 -0.04 7.19 7.36 1ib4A1 TRP 92 H -0.05 0.26 0.12 -0.55 7.97 7.74 1ib4A1 TRP 92 HA 0.15 -0.07 0.40 -0.75 4.62 4.36 1ib4A1 TRP 92 HB2 0.09 0.07 0.11 -0.04 3.23 3.45 1ib4A1 TRP 92 HB3 0.08 -0.06 -0.22 -0.04 3.23 2.99 1ib4A1 TRP 92 HD1 0.12 0.06 0.04 -0.04 7.22 7.40 1ib4A1 TRP 92 HE1 0.05 0.32 0.10 -0.04 10.20 10.63 1ib4A1 TRP 92 HE3 0.05 0.22 -0.08 -0.04 7.59 7.74 1ib4A1 TRP 92 HZ2 0.05 0.08 -0.18 -0.04 7.44 7.35 1ib4A1 TRP 92 HZ3 0.03 0.03 -0.36 -0.04 7.13 6.80 1ib4A1 TRP 92 HH2 0.04 -0.16 -0.10 -0.04 7.19 6.93 1ib4A1 ASP 93 H 0.30 -0.03 0.30 -0.55 8.40 8.43 1ib4A1 ASP 93 HA 0.17 0.22 0.77 -0.75 4.63 5.03 1ib4A1 ASP 93 HB2 0.11 -0.04 0.21 -0.04 2.71 2.95 1ib4A1 ASP 93 HB3 0.15 0.18 -0.06 -0.04 2.70 2.94 1ib4A1 GLY 94 H 0.23 0.35 0.23 -0.55 8.43 8.70 1ib4A1 GLY 94 HA2 0.37 0.03 0.34 -0.51 4.01 4.25 1ib4A1 GLY 94 HA3 0.12 0.13 0.49 -0.51 4.01 4.24 1ib4A1 GLU 95 H 0.12 0.06 -0.53 -0.55 8.60 7.70 1ib4A1 GLU 95 HA -0.06 0.22 0.67 -0.75 4.29 4.37 1ib4A1 GLU 95 HB2 0.07 0.10 -0.35 -0.04 2.09 1.86 1ib4A1 GLU 95 HB3 0.03 -0.07 -0.24 -0.04 1.99 1.67 1ib4A1 GLU 95 HG2 0.00 0.04 -0.28 -0.04 2.34 2.06 1ib4A1 GLU 95 HG3 0.05 0.12 -0.12 -0.04 2.34 2.34 1ib4A1 GLY 96 H 0.15 -0.02 -0.12 -0.55 8.43 7.90 1ib4A1 GLY 96 HA2 0.14 0.13 0.29 -0.51 4.01 4.06 1ib4A1 GLY 96 HA3 0.09 -0.08 0.20 -0.51 4.01 3.71 1ib4A1 GLY 97 H 0.04 0.06 0.10 -0.55 8.43 8.08 1ib4A1 GLY 97 HA2 0.02 0.24 0.67 -0.51 4.01 4.43 1ib4A1 GLY 97 HA3 0.01 -0.04 0.38 -0.51 4.01 3.84 1ib4A1 ASN 98 H 0.02 0.44 -0.30 -0.55 8.53 8.16 1ib4A1 ASN 98 HA 0.01 0.18 0.86 -0.75 4.76 5.06 1ib4A1 ASN 98 HB2 -0.00 0.05 0.03 -0.04 2.88 2.92 1ib4A1 ASN 98 HB3 0.01 -0.03 0.12 -0.04 2.79 2.84 1ib4A1 ASN 98 HD21 0.02 -0.08 -0.13 -0.04 7.03 6.80 1ib4A1 ASN 98 HD22 0.01 0.17 -0.35 -0.04 7.74 7.54 1ib4A1 GLY 99 H 0.04 0.38 -0.29 -0.55 8.43 8.01 1ib4A1 GLY 99 HA2 0.03 0.04 0.24 -0.51 4.01 3.82 1ib4A1 GLY 99 HA3 0.03 0.02 0.36 -0.51 4.01 3.91 1ib4A1 GLY 100 H 0.05 0.08 0.08 -0.55 8.43 8.09 1ib4A1 GLY 100 HA2 0.07 -0.00 0.30 -0.51 4.01 3.86 1ib4A1 GLY 100 HA3 0.09 -0.01 0.39 -0.51 4.01 3.97 1ib4A1 LYS 101 H 0.15 0.09 0.16 -0.55 8.42 8.26 1ib4A1 LYS 101 HA 0.14 -0.02 0.45 -0.75 4.32 4.14 1ib4A1 LYS 101 HB2 0.30 0.08 0.08 -0.04 1.87 2.29 1ib4A1 LYS 101 HB3 0.36 0.07 -0.04 -0.04 1.79 2.14 1ib4A1 LYS 101 HG2 0.15 -0.05 0.05 -0.04 1.46 1.56 1ib4A1 LYS 101 HG3 0.15 -0.09 0.07 -0.04 1.46 1.55 1ib4A1 LYS 101 HD2 0.20 0.22 0.10 -0.04 1.69 2.16 1ib4A1 LYS 101 HD3 0.20 -0.03 0.05 -0.04 1.68 1.85 1ib4A1 LYS 101 HE2 0.08 -0.08 0.03 -0.04 2.99 2.98 1ib4A1 LYS 101 HE3 0.07 -0.09 0.01 -0.04 2.99 2.95 1ib4A1 THR 102 H 0.14 0.04 0.11 -0.55 8.28 8.03 1ib4A1 THR 102 HA 0.07 0.14 0.73 -0.75 4.39 4.58 1ib4A1 THR 102 HB 0.05 0.05 -0.20 -0.04 4.32 4.17 1ib4A1 THR 102 HG23 0.06 0.00 -0.06 -0.04 1.22 1.18 1ib4A1 LYS 103 H -0.03 0.16 0.12 -0.55 8.42 8.11 1ib4A1 LYS 103 HA -0.45 0.17 0.89 -0.75 4.32 4.17 1ib4A1 LYS 103 HB2 -0.12 -0.09 -0.13 -0.04 1.87 1.49 1ib4A1 LYS 103 HB3 -0.37 -0.04 -0.12 -0.04 1.79 1.22 1ib4A1 LYS 103 HG2 0.30 -0.03 -0.26 -0.04 1.46 1.42 1ib4A1 LYS 103 HG3 0.14 0.23 -0.36 -0.04 1.46 1.43 1ib4A1 LYS 103 HD2 0.11 0.00 -0.21 -0.04 1.69 1.55 1ib4A1 LYS 103 HD3 0.22 0.04 -0.15 -0.04 1.68 1.75 1ib4A1 LYS 103 HE2 0.27 -0.33 0.03 -0.04 2.99 2.92 1ib4A1 LYS 103 HE3 0.32 0.19 -0.09 -0.04 2.99 3.37 1ib4A1 PRO 104 HA -0.64 0.04 0.22 -0.51 4.44 3.55 1ib4A1 PRO 104 HB2 -0.96 0.06 -0.17 -0.04 2.28 1.16 1ib4A1 PRO 104 HB3 -1.50 -0.10 -0.25 -0.04 2.02 0.12 1ib4A1 PRO 104 HG2 -1.00 -0.02 0.06 -0.04 2.03 1.03 1ib4A1 PRO 104 HG3 -0.67 0.05 0.06 -0.04 2.03 1.43 1ib4A1 PRO 104 HD2 -1.59 -0.00 0.18 -0.04 3.68 2.23 1ib4A1 PRO 104 HD3 -0.99 0.22 0.26 -0.04 3.65 3.10 1ib4A1 LYS 105 H -0.43 0.56 0.07 -0.55 8.42 8.07 1ib4A1 LYS 105 HA -0.20 0.08 0.47 -0.75 4.32 3.91 1ib4A1 LYS 105 HB2 -0.24 0.02 0.05 -0.04 1.87 1.66 1ib4A1 LYS 105 HB3 -0.13 -0.05 -0.06 -0.04 1.79 1.52 1ib4A1 LYS 105 HG2 -0.11 -0.08 0.02 -0.04 1.46 1.24 1ib4A1 LYS 105 HG3 -0.17 0.16 0.08 -0.04 1.46 1.49 1ib4A1 LYS 105 HD2 -0.06 0.04 -0.05 -0.04 1.69 1.57 1ib4A1 LYS 105 HD3 -0.03 -0.04 -0.10 -0.04 1.68 1.47 1ib4A1 LYS 105 HE2 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1ib4A1 LYS 105 HE3 -0.02 -0.07 -0.06 -0.04 2.99 2.80 1ib4A1 PHE 106 H -0.04 0.43 0.22 -0.55 8.34 8.40 1ib4A1 PHE 106 HA -0.36 0.07 0.69 -0.75 4.62 4.27 1ib4A1 PHE 106 HB2 -0.23 0.13 0.21 -0.04 3.15 3.23 1ib4A1 PHE 106 HB3 -0.24 0.04 0.25 -0.04 3.06 3.06 1ib4A1 PHE 106 HD2 -0.18 -0.02 -0.14 -0.04 7.28 6.90 1ib4A1 PHE 106 HE2 -0.04 -0.03 -0.11 -0.04 7.38 7.17 1ib4A1 PHE 106 HZ 0.09 0.02 -0.29 -0.04 7.32 7.10 1ib4A1 PHE 107 H 0.03 0.79 0.29 -0.55 8.34 8.90 1ib4A1 PHE 107 HA -0.07 0.26 0.98 -0.75 4.62 5.04 1ib4A1 PHE 107 HB2 -0.48 -0.06 -0.15 -0.04 3.15 2.42 1ib4A1 PHE 107 HB3 -0.67 -0.08 0.09 -0.04 3.06 2.36 1ib4A1 PHE 107 HD2 -0.07 -0.03 -0.38 -0.04 7.28 6.76 1ib4A1 PHE 107 HE2 0.07 0.01 -0.18 -0.04 7.38 7.24 1ib4A1 PHE 107 HZ 0.23 0.02 -0.16 -0.04 7.32 7.37 1ib4A1 ALA 108 H -0.17 0.76 0.29 -0.55 8.40 8.72 1ib4A1 ALA 108 HA -0.18 0.16 0.87 -0.75 4.34 4.44 1ib4A1 ALA 108 HB3 -0.48 -0.01 0.15 -0.04 1.41 1.03 1ib4A1 ALA 109 H 0.26 0.63 0.21 -0.55 8.40 8.95 1ib4A1 ALA 109 HA 0.28 0.19 0.77 -0.75 4.34 4.83 1ib4A1 ALA 109 HB3 0.33 -0.03 0.06 -0.04 1.41 1.73 1ib4A1 HIS 110 H 0.10 0.42 -0.13 -0.55 8.41 8.26 1ib4A1 HIS 110 HA 0.08 0.27 1.03 -0.75 4.63 5.25 1ib4A1 HIS 110 HB2 0.06 0.01 -0.02 -0.04 3.26 3.27 1ib4A1 HIS 110 HB3 0.05 -0.01 -0.02 -0.04 3.20 3.18 1ib4A1 HIS 110 HD2 0.10 0.09 -0.64 -0.04 6.97 6.48 1ib4A1 HIS 110 HE1 0.02 0.01 -0.11 -0.04 7.75 7.62 1ib4A1 SER 111 H 0.11 0.47 0.18 -0.55 8.46 8.68 1ib4A1 SER 111 HA 0.07 0.30 0.47 -0.75 4.49 4.58 1ib4A1 SER 111 HB2 0.09 0.06 0.12 -0.04 3.95 4.18 1ib4A1 SER 111 HB3 0.07 -0.03 0.19 -0.04 3.93 4.11 1ib4A1 LEU 112 H 0.10 0.11 -0.05 -0.55 8.37 7.98 1ib4A1 LEU 112 HA 0.08 0.31 1.00 -0.75 4.35 4.99 1ib4A1 LEU 112 HB2 0.11 -0.08 -0.08 -0.04 1.64 1.55 1ib4A1 LEU 112 HB3 0.09 -0.00 -0.13 -0.04 1.64 1.56 1ib4A1 LEU 112 HG 0.14 0.18 -0.49 -0.04 1.64 1.42 1ib4A1 LEU 112 HD13 0.18 -0.00 -0.20 -0.04 0.93 0.87 1ib4A1 LEU 112 HD23 0.11 -0.00 -0.26 -0.04 0.89 0.69 1ib4A1 THR 113 H 0.07 0.57 0.36 -0.55 8.28 8.73 1ib4A1 THR 113 HA 0.10 0.34 1.11 -0.75 4.39 5.19 1ib4A1 THR 113 HB 0.05 -0.04 0.12 -0.04 4.32 4.41 1ib4A1 THR 113 HG23 0.07 -0.00 -0.02 -0.04 1.22 1.22 1ib4A1 ASN 114 H 0.14 0.55 0.46 -0.55 8.53 9.13 1ib4A1 ASN 114 HA 0.06 0.11 0.58 -0.75 4.76 4.75 1ib4A1 ASN 114 HB2 0.01 -0.04 0.04 -0.04 2.88 2.84 1ib4A1 ASN 114 HB3 -0.03 0.00 0.27 -0.04 2.79 2.99 1ib4A1 ASN 114 HD21 -0.05 -0.00 -0.00 -0.04 7.03 6.93 1ib4A1 ASN 114 HD22 -0.02 -0.01 -0.04 -0.04 7.74 7.63 1ib4A1 SER 115 H 0.06 0.41 0.23 -0.55 8.46 8.62 1ib4A1 SER 115 HA 0.01 0.32 1.09 -0.75 4.49 5.16 1ib4A1 SER 115 HB2 0.06 -0.09 -0.14 -0.04 3.95 3.73 1ib4A1 SER 115 HB3 0.04 0.09 -0.01 -0.04 3.93 4.02 1ib4A1 VAL 116 H -0.00 0.73 0.38 -0.55 8.24 8.80 1ib4A1 VAL 116 HA -0.00 0.17 1.23 -0.75 4.13 4.77 1ib4A1 VAL 116 HB -0.02 -0.01 0.12 -0.04 2.12 2.17 1ib4A1 VAL 116 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1ib4A1 VAL 116 HG23 -0.01 0.00 -0.17 -0.04 0.95 0.73 1ib4A1 ILE 117 H -0.02 0.90 0.43 -0.55 8.25 9.01 1ib4A1 ILE 117 HA 0.04 0.30 0.99 -0.75 4.18 4.75 1ib4A1 ILE 117 HB -0.10 -0.05 0.24 -0.04 1.89 1.95 1ib4A1 ILE 117 HG12 0.11 0.09 -0.16 -0.04 1.49 1.48 1ib4A1 ILE 117 HG13 0.03 -0.02 -0.29 -0.04 1.21 0.89 1ib4A1 ILE 117 HG23 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1ib4A1 ILE 117 HD13 0.08 -0.01 -0.12 -0.04 0.88 0.78 1ib4A1 SER 118 H 0.03 0.66 0.36 -0.55 8.46 8.96 1ib4A1 SER 118 HA -0.01 0.33 1.07 -0.75 4.49 5.12 1ib4A1 SER 118 HB2 -0.01 0.03 0.03 -0.04 3.95 3.97 1ib4A1 SER 118 HB3 -0.01 -0.08 -0.27 -0.04 3.93 3.53 1ib4A1 GLY 119 H 0.02 0.63 0.26 -0.55 8.43 8.79 1ib4A1 GLY 119 HA2 0.06 0.16 0.48 -0.51 4.01 4.20 1ib4A1 GLY 119 HA3 0.06 0.03 0.49 -0.51 4.01 4.08 1ib4A1 LEU 120 H 0.06 0.03 -0.33 -0.55 8.37 7.59 1ib4A1 LEU 120 HA 0.23 0.05 0.44 -0.75 4.35 4.31 1ib4A1 LEU 120 HB2 0.08 -0.05 -0.01 -0.04 1.64 1.62 1ib4A1 LEU 120 HB3 0.06 0.02 -0.13 -0.04 1.64 1.55 1ib4A1 LEU 120 HG 0.06 0.00 -0.21 -0.04 1.64 1.45 1ib4A1 LEU 120 HD13 0.05 0.00 -0.15 -0.04 0.93 0.79 1ib4A1 LEU 120 HD23 0.01 0.01 -0.30 -0.04 0.89 0.56 1ib4A1 LYS 121 H 0.29 0.19 0.19 -0.55 8.42 8.55 1ib4A1 LYS 121 HA 0.02 0.17 0.99 -0.75 4.32 4.75 1ib4A1 LYS 121 HB2 -0.04 0.06 0.09 -0.04 1.87 1.94 1ib4A1 LYS 121 HB3 -0.39 0.06 0.22 -0.04 1.79 1.64 1ib4A1 LYS 121 HG2 -0.12 -0.04 -0.00 -0.04 1.46 1.25 1ib4A1 LYS 121 HG3 -0.04 0.00 -0.18 -0.04 1.46 1.21 1ib4A1 LYS 121 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1ib4A1 LYS 121 HD3 -0.05 0.06 0.03 -0.04 1.68 1.67 1ib4A1 LYS 121 HE2 -0.01 -0.05 -0.07 -0.04 2.99 2.81 1ib4A1 LYS 121 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.90 1ib4A1 ILE 122 H -0.02 0.89 0.38 -0.55 8.25 8.95 1ib4A1 ILE 122 HA -0.10 0.27 1.10 -0.75 4.18 4.70 1ib4A1 ILE 122 HB -0.18 0.03 0.21 -0.04 1.89 1.91 1ib4A1 ILE 122 HG12 -0.60 -0.02 -0.07 -0.04 1.49 0.76 1ib4A1 ILE 122 HG13 -0.29 0.07 -0.07 -0.04 1.21 0.89 1ib4A1 ILE 122 HG23 -0.58 -0.02 -0.17 -0.04 0.93 0.11 1ib4A1 ILE 122 HD13 -0.01 -0.04 -0.32 -0.04 0.88 0.47 1ib4A1 VAL 123 H 0.01 0.59 0.27 -0.55 8.24 8.56 1ib4A1 VAL 123 HA 0.05 0.22 1.07 -0.75 4.13 4.71 1ib4A1 VAL 123 HB 0.07 -0.04 0.08 -0.04 2.12 2.19 1ib4A1 VAL 123 HG13 0.07 0.00 -0.01 -0.04 0.97 0.99 1ib4A1 VAL 123 HG23 0.01 0.01 -0.21 -0.04 0.95 0.72 1ib4A1 ASN 124 H 0.15 0.53 0.28 -0.55 8.53 8.94 1ib4A1 ASN 124 HA 0.43 0.04 0.43 -0.75 4.76 4.90 1ib4A1 ASN 124 HB2 0.11 0.02 -0.14 -0.04 2.88 2.83 1ib4A1 ASN 124 HB3 0.00 -0.25 0.17 -0.04 2.79 2.67 1ib4A1 ASN 124 HD21 0.13 0.04 -0.01 -0.04 7.03 7.15 1ib4A1 ASN 124 HD22 0.07 -0.01 -0.02 -0.04 7.74 7.74 1ib4A1 SER 125 H 0.21 0.04 -0.06 -0.55 8.46 8.11 1ib4A1 SER 125 HA 0.40 0.14 0.52 -0.75 4.49 4.80 1ib4A1 SER 125 HB2 0.30 0.10 -0.07 -0.04 3.95 4.23 1ib4A1 SER 125 HB3 -0.00 -0.10 -0.04 -0.04 3.93 3.75 1ib4A1 PRO 126 HA 0.11 0.01 0.50 -0.51 4.44 4.54 1ib4A1 PRO 126 HB2 -0.54 0.15 -0.00 -0.04 2.28 1.84 1ib4A1 PRO 126 HB3 -0.89 0.01 0.10 -0.04 2.02 1.19 1ib4A1 PRO 126 HG2 -0.96 0.13 0.09 -0.04 2.03 1.24 1ib4A1 PRO 126 HG3 -0.81 0.09 0.07 -0.04 2.03 1.34 1ib4A1 PRO 126 HD2 -0.14 0.11 0.16 -0.04 3.68 3.77 1ib4A1 PRO 126 HD3 -0.06 0.12 0.24 -0.04 3.65 3.90 1ib4A1 VAL 127 H -0.04 0.17 -0.26 -0.55 8.24 7.56 1ib4A1 VAL 127 HA 0.07 0.11 0.34 -0.75 4.13 3.89 1ib4A1 VAL 127 HB -0.02 0.06 -0.44 -0.04 2.12 1.68 1ib4A1 VAL 127 HG13 -0.15 0.03 -0.25 -0.04 0.97 0.56 1ib4A1 VAL 127 HG23 0.00 0.01 0.07 -0.04 0.95 0.99 1ib4A1 GLN 128 H -0.04 0.08 0.11 -0.55 8.47 8.07 1ib4A1 GLN 128 HA -0.03 0.02 0.34 -0.75 4.36 3.93 1ib4A1 GLN 128 HB2 -0.03 -0.02 0.00 -0.04 2.15 2.06 1ib4A1 GLN 128 HB3 -0.01 -0.00 -0.13 -0.04 2.02 1.84 1ib4A1 GLN 128 HG2 -0.01 -0.04 -0.03 -0.04 2.40 2.28 1ib4A1 GLN 128 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.36 1ib4A1 GLN 128 HE21 -0.01 0.04 0.04 -0.04 6.97 7.00 1ib4A1 GLN 128 HE22 0.00 -0.08 0.02 -0.04 7.69 7.59 1ib4A1 VAL 129 H -0.07 0.69 0.14 -0.55 8.24 8.45 1ib4A1 VAL 129 HA -0.09 0.05 0.73 -0.75 4.13 4.07 1ib4A1 VAL 129 HB -0.21 0.10 0.37 -0.04 2.12 2.35 1ib4A1 VAL 129 HG13 -0.64 -0.02 -0.06 -0.04 0.97 0.21 1ib4A1 VAL 129 HG23 -0.15 0.01 -0.05 -0.04 0.95 0.72 1ib4A1 PHE 130 H -0.05 0.54 0.20 -0.55 8.34 8.47 1ib4A1 PHE 130 HA 0.05 0.19 0.80 -0.75 4.62 4.90 1ib4A1 PHE 130 HB2 -0.18 0.19 0.36 -0.04 3.15 3.48 1ib4A1 PHE 130 HB3 0.10 -0.02 -0.06 -0.04 3.06 3.04 1ib4A1 PHE 130 HD2 -0.37 0.09 -0.01 -0.04 7.28 6.94 1ib4A1 PHE 130 HE2 -0.88 0.00 -0.11 -0.04 7.38 6.35 1ib4A1 PHE 130 HZ -0.52 -0.02 -0.12 -0.04 7.32 6.62 1ib4A1 SER 131 H 0.19 0.83 0.35 -0.55 8.46 9.28 1ib4A1 SER 131 HA 0.17 0.13 0.90 -0.75 4.49 4.94 1ib4A1 SER 131 HB2 0.12 -0.03 -0.07 -0.04 3.95 3.93 1ib4A1 SER 131 HB3 0.18 0.02 0.11 -0.04 3.93 4.20 1ib4A1 VAL 132 H 0.18 0.76 0.26 -0.55 8.24 8.88 1ib4A1 VAL 132 HA 0.26 0.29 0.88 -0.75 4.13 4.81 1ib4A1 VAL 132 HB 0.10 -0.04 0.19 -0.04 2.12 2.33 1ib4A1 VAL 132 HG13 0.07 0.00 -0.08 -0.04 0.97 0.92 1ib4A1 VAL 132 HG23 0.18 -0.01 -0.15 -0.04 0.95 0.93 1ib4A1 ALA 133 H 0.17 0.56 0.28 -0.55 8.40 8.86 1ib4A1 ALA 133 HA -0.04 0.37 0.71 -0.75 4.34 4.63 1ib4A1 ALA 133 HB3 -0.43 -0.00 -0.14 -0.04 1.41 0.80 1ib4A1 GLY 134 H -0.04 0.29 0.22 -0.55 8.43 8.36 1ib4A1 GLY 134 HA2 -0.00 0.27 0.55 -0.51 4.01 4.32 1ib4A1 GLY 134 HA3 -0.00 -0.05 0.50 -0.51 4.01 3.94 1ib4A1 SER 135 H 0.02 0.12 -0.06 -0.55 8.46 8.00 1ib4A1 SER 135 HA 0.06 0.24 1.02 -0.75 4.49 5.06 1ib4A1 SER 135 HB2 0.06 -0.08 -0.02 -0.04 3.95 3.86 1ib4A1 SER 135 HB3 0.07 0.13 0.05 -0.04 3.93 4.14 1ib4A1 ASP 136 H 0.08 0.69 0.36 -0.55 8.40 8.99 1ib4A1 ASP 136 HA 0.01 0.27 1.03 -0.75 4.63 5.19 1ib4A1 ASP 136 HB2 0.13 -0.01 0.15 -0.04 2.71 2.94 1ib4A1 ASP 136 HB3 0.14 -0.00 0.04 -0.04 2.70 2.83 1ib4A1 TYR 137 H -0.10 0.54 0.33 -0.55 8.29 8.52 1ib4A1 TYR 137 HA 0.07 0.22 0.58 -0.75 4.56 4.67 1ib4A1 TYR 137 HB2 -0.01 -0.01 0.20 -0.04 3.06 3.21 1ib4A1 TYR 137 HB3 -0.03 -0.01 0.30 -0.04 2.98 3.20 1ib4A1 TYR 137 HD2 -0.08 0.01 -0.03 -0.04 7.15 7.01 1ib4A1 TYR 137 HE2 -0.41 -0.00 0.01 -0.04 6.85 6.41 1ib4A1 LEU 138 H 0.05 0.45 0.23 -0.55 8.37 8.56 1ib4A1 LEU 138 HA 0.05 0.22 0.90 -0.75 4.35 4.78 1ib4A1 LEU 138 HB2 0.06 0.01 -0.22 -0.04 1.64 1.44 1ib4A1 LEU 138 HB3 0.02 -0.07 0.01 -0.04 1.64 1.56 1ib4A1 LEU 138 HG -0.01 -0.01 -0.37 -0.04 1.64 1.21 1ib4A1 LEU 138 HD13 0.05 0.04 -0.17 -0.04 0.93 0.82 1ib4A1 LEU 138 HD23 0.06 -0.02 -0.13 -0.04 0.89 0.77 1ib4A1 THR 139 H 0.01 0.69 0.38 -0.55 8.28 8.81 1ib4A1 THR 139 HA -0.04 0.26 1.15 -0.75 4.39 5.01 1ib4A1 THR 139 HB -0.01 -0.03 0.18 -0.04 4.32 4.42 1ib4A1 THR 139 HG23 -0.03 -0.02 -0.13 -0.04 1.22 1.00 1ib4A1 LEU 140 H -0.12 0.83 0.41 -0.55 8.37 8.94 1ib4A1 LEU 140 HA -0.14 0.28 1.06 -0.75 4.35 4.80 1ib4A1 LEU 140 HB2 -0.32 -0.07 0.27 -0.04 1.64 1.47 1ib4A1 LEU 140 HB3 -0.30 -0.02 0.07 -0.04 1.64 1.35 1ib4A1 LEU 140 HG -0.14 -0.05 -0.34 -0.04 1.64 1.07 1ib4A1 LEU 140 HD13 -0.22 -0.01 -0.11 -0.04 0.93 0.55 1ib4A1 LEU 140 HD23 -0.36 0.01 -0.06 -0.04 0.89 0.44 1ib4A1 LYS 141 H -0.08 0.99 0.46 -0.55 8.42 9.24 1ib4A1 LYS 141 HA -0.09 0.22 1.07 -0.75 4.32 4.76 1ib4A1 LYS 141 HB2 -0.05 -0.04 -0.16 -0.04 1.87 1.58 1ib4A1 LYS 141 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.76 1ib4A1 LYS 141 HG2 -0.03 0.03 -0.11 -0.04 1.46 1.31 1ib4A1 LYS 141 HG3 -0.05 -0.02 -0.00 -0.04 1.46 1.35 1ib4A1 LYS 141 HD2 -0.02 -0.00 -0.08 -0.04 1.69 1.55 1ib4A1 LYS 141 HD3 -0.01 0.00 -0.08 -0.04 1.68 1.55 1ib4A1 LYS 141 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 1ib4A1 LYS 141 HE3 -0.02 0.00 -0.05 -0.04 2.99 2.89 1ib4A1 ASP 142 H -0.07 0.66 0.35 -0.55 8.40 8.79 1ib4A1 ASP 142 HA -0.02 0.30 0.47 -0.75 4.63 4.62 1ib4A1 ASP 142 HB2 0.01 -0.03 0.10 -0.04 2.71 2.74 1ib4A1 ASP 142 HB3 0.01 0.02 0.23 -0.04 2.70 2.92 1ib4A1 ILE 143 H -0.00 0.09 -0.19 -0.55 8.25 7.60 1ib4A1 ILE 143 HA 0.05 0.23 0.83 -0.75 4.18 4.53 1ib4A1 ILE 143 HB 0.19 -0.09 0.00 -0.04 1.89 1.95 1ib4A1 ILE 143 HG12 -0.06 -0.05 -0.41 -0.04 1.49 0.94 1ib4A1 ILE 143 HG13 -0.12 -0.01 -0.13 -0.04 1.21 0.91 1ib4A1 ILE 143 HG23 0.13 0.01 -0.18 -0.04 0.93 0.85 1ib4A1 ILE 143 HD13 -0.03 0.01 -0.17 -0.04 0.88 0.64 1ib4A1 THR 144 H 0.07 0.73 0.37 -0.55 8.28 8.90 1ib4A1 THR 144 HA 0.07 0.26 1.20 -0.75 4.39 5.17 1ib4A1 THR 144 HB 0.05 -0.05 0.20 -0.04 4.32 4.48 1ib4A1 THR 144 HG23 0.10 -0.02 -0.07 -0.04 1.22 1.19 1ib4A1 ILE 145 H 0.07 0.82 0.42 -0.55 8.25 9.01 1ib4A1 ILE 145 HA -0.01 0.28 1.12 -0.75 4.18 4.82 1ib4A1 ILE 145 HB -0.02 -0.03 0.25 -0.04 1.89 2.05 1ib4A1 ILE 145 HG12 -0.13 -0.01 0.01 -0.04 1.49 1.33 1ib4A1 ILE 145 HG13 0.00 0.04 -0.41 -0.04 1.21 0.80 1ib4A1 ILE 145 HG23 -0.06 -0.02 -0.08 -0.04 0.93 0.73 1ib4A1 ILE 145 HD13 -0.26 -0.01 -0.03 -0.04 0.88 0.55 1ib4A1 ASP 146 H 0.05 0.80 0.34 -0.55 8.40 9.03 1ib4A1 ASP 146 HA 0.23 0.16 1.25 -0.75 4.63 5.52 1ib4A1 ASP 146 HB2 0.13 0.08 0.01 -0.04 2.71 2.88 1ib4A1 ASP 146 HB3 0.06 0.05 0.22 -0.04 2.70 2.99 1ib4A1 ASN 147 H 0.12 0.76 0.26 -0.55 8.53 9.12 1ib4A1 ASN 147 HA 0.18 0.01 0.89 -0.75 4.76 5.09 1ib4A1 ASN 147 HB2 0.00 0.26 0.24 -0.04 2.88 3.35 1ib4A1 ASN 147 HB3 -0.03 -0.03 0.20 -0.04 2.79 2.88 1ib4A1 ASN 147 HD21 0.02 0.06 -0.05 -0.04 7.03 7.01 1ib4A1 ASN 147 HD22 -0.02 0.03 0.01 -0.04 7.74 7.71 1ib4A1 SER 148 H 0.04 0.12 -0.10 -0.55 8.46 7.98 1ib4A1 SER 148 HA -0.01 0.13 0.28 -0.75 4.49 4.14 1ib4A1 SER 148 HB2 -0.09 0.07 0.02 -0.04 3.95 3.91 1ib4A1 SER 148 HB3 -0.17 0.04 0.10 -0.04 3.93 3.86 1ib4A1 ASP 149 H 0.09 0.06 -0.36 -0.55 8.40 7.65 1ib4A1 ASP 149 HA 0.07 0.10 0.34 -0.75 4.63 4.39 1ib4A1 ASP 149 HB2 0.37 -0.06 -0.02 -0.04 2.71 2.96 1ib4A1 ASP 149 HB3 0.33 0.07 -0.02 -0.04 2.70 3.04 1ib4A1 GLY 150 H -0.16 0.67 -0.42 -0.55 8.43 7.96 1ib4A1 GLY 150 HA2 -0.75 0.09 0.34 -0.51 4.01 3.18 1ib4A1 GLY 150 HA3 -1.09 0.03 0.23 -0.51 4.01 2.67 1ib4A1 ASP 151 H -0.13 0.49 -0.41 -0.55 8.40 7.80 1ib4A1 ASP 151 HA -0.17 0.07 0.25 -0.75 4.63 4.02 1ib4A1 ASP 151 HB2 -0.05 0.06 0.13 -0.04 2.71 2.80 1ib4A1 ASP 151 HB3 -0.05 -0.01 -0.02 -0.04 2.70 2.58 1ib4A1 ASP 152 H -0.05 0.19 -0.25 -0.55 8.40 7.74 1ib4A1 ASP 152 HA -0.04 0.22 0.94 -0.75 4.63 4.99 1ib4A1 ASP 152 HB2 0.00 0.01 0.20 -0.04 2.71 2.89 1ib4A1 ASP 152 HB3 -0.01 0.02 0.12 -0.04 2.70 2.80 1ib4A1 ASN 153 H -0.12 0.36 -0.36 -0.55 8.53 7.87 1ib4A1 ASN 153 HA 0.09 0.18 0.69 -0.75 4.76 4.97 1ib4A1 ASN 153 HB2 0.09 0.14 -0.13 -0.04 2.88 2.95 1ib4A1 ASN 153 HB3 0.27 -0.12 0.04 -0.04 2.79 2.94 1ib4A1 ASN 153 HD21 0.16 -0.00 0.05 -0.04 7.03 7.19 1ib4A1 ASN 153 HD22 0.22 0.02 0.13 -0.04 7.74 8.07 1ib4A1 GLY 154 H -0.08 0.17 0.00 -0.55 8.43 7.97 1ib4A1 GLY 154 HA2 0.06 0.06 0.25 -0.51 4.01 3.87 1ib4A1 GLY 154 HA3 0.14 0.08 0.23 -0.51 4.01 3.95 1ib4A1 GLY 155 H -0.61 0.25 -0.17 -0.55 8.43 7.35 1ib4A1 GLY 155 HA2 -1.10 0.09 0.52 -0.51 4.01 3.01 1ib4A1 GLY 155 HA3 -1.21 -0.04 0.24 -0.51 4.01 2.50 1ib4A1 HIS 156 H -0.17 0.35 0.17 -0.55 8.41 8.21 1ib4A1 HIS 156 HA -0.13 0.13 0.58 -0.75 4.63 4.45 1ib4A1 HIS 156 HB2 -0.02 -0.10 -0.17 -0.04 3.26 2.93 1ib4A1 HIS 156 HB3 -0.02 -0.02 -0.13 -0.04 3.20 2.98 1ib4A1 HIS 156 HD2 -0.03 -0.09 0.05 -0.04 6.97 6.87 1ib4A1 HIS 156 HE1 -0.02 -0.07 -0.02 -0.04 7.75 7.60 1ib4A1 ASN 157 H 0.01 0.24 -0.02 -0.55 8.53 8.21 1ib4A1 ASN 157 HA -0.01 -0.03 0.26 -0.75 4.76 4.22 1ib4A1 ASN 157 HB2 0.04 0.25 -0.07 -0.04 2.88 3.05 1ib4A1 ASN 157 HB3 0.01 -0.01 0.19 -0.04 2.79 2.95 1ib4A1 ASN 157 HD21 0.05 0.09 -0.03 -0.04 7.03 7.10 1ib4A1 ASN 157 HD22 0.04 -0.06 0.03 -0.04 7.74 7.71 1ib4A1 THR 158 H -0.11 0.01 -0.49 -0.55 8.28 7.14 1ib4A1 THR 158 HA -0.02 0.40 0.24 -0.75 4.39 4.26 1ib4A1 THR 158 HB -0.05 0.00 0.04 -0.04 4.32 4.27 1ib4A1 THR 158 HG23 -0.03 0.07 -0.29 -0.04 1.22 0.93 1ib4A1 ASP 159 H -0.04 0.20 -0.65 -0.55 8.40 7.36 1ib4A1 ASP 159 HA -0.06 0.16 0.22 -0.75 4.63 4.20 1ib4A1 ASP 159 HB2 -0.01 -0.01 -0.14 -0.04 2.71 2.50 1ib4A1 ASP 159 HB3 -0.01 0.02 -0.24 -0.04 2.70 2.44 1ib4A1 ALA 160 H -0.06 0.38 0.15 -0.55 8.40 8.33 1ib4A1 ALA 160 HA -0.24 0.05 0.63 -0.75 4.34 4.02 1ib4A1 ALA 160 HB3 -0.21 0.10 0.16 -0.04 1.41 1.43 1ib4A1 PHE 161 H 0.08 0.17 -0.09 -0.55 8.34 7.94 1ib4A1 PHE 161 HA 0.13 0.25 0.97 -0.75 4.62 5.21 1ib4A1 PHE 161 HB2 0.02 -0.05 0.20 -0.04 3.15 3.28 1ib4A1 PHE 161 HB3 0.03 0.02 -0.06 -0.04 3.06 3.01 1ib4A1 PHE 161 HD2 -0.03 0.13 -0.01 -0.04 7.28 7.32 1ib4A1 PHE 161 HE2 -0.36 -0.01 -0.09 -0.04 7.38 6.88 1ib4A1 PHE 161 HZ -0.12 -0.02 -0.11 -0.04 7.32 7.04 1ib4A1 ASP 162 H 0.16 0.86 0.25 -0.55 8.40 9.12 1ib4A1 ASP 162 HA 0.07 0.21 1.07 -0.75 4.63 5.23 1ib4A1 ASP 162 HB2 0.08 0.02 0.17 -0.04 2.71 2.94 1ib4A1 ASP 162 HB3 0.05 0.03 0.03 -0.04 2.70 2.77 1ib4A1 ILE 163 H 0.04 0.67 0.45 -0.55 8.25 8.86 1ib4A1 ILE 163 HA 0.05 0.27 1.09 -0.75 4.18 4.84 1ib4A1 ILE 163 HB 0.01 -0.07 0.12 -0.04 1.89 1.91 1ib4A1 ILE 163 HG12 0.05 0.04 -0.20 -0.04 1.49 1.33 1ib4A1 ILE 163 HG13 0.10 -0.07 -0.64 -0.04 1.21 0.56 1ib4A1 ILE 163 HG23 -0.02 0.02 -0.11 -0.04 0.93 0.79 1ib4A1 ILE 163 HD13 -0.02 -0.01 -0.18 -0.04 0.88 0.63 1ib4A1 GLY 164 H 0.01 0.55 0.32 -0.55 8.43 8.75 1ib4A1 GLY 164 HA2 -0.02 0.16 0.70 -0.51 4.01 4.34 1ib4A1 GLY 164 HA3 -0.02 0.02 0.37 -0.51 4.01 3.87 1ib4A1 THR 165 H -0.03 0.12 0.02 -0.55 8.28 7.84 1ib4A1 THR 165 HA -0.03 0.04 0.31 -0.75 4.39 3.96 1ib4A1 THR 165 HB -0.02 0.06 0.22 -0.04 4.32 4.54 1ib4A1 THR 165 HG23 -0.03 0.01 0.04 -0.04 1.22 1.20 1ib4A1 SER 166 H -0.04 0.17 -0.04 -0.55 8.46 8.00 1ib4A1 SER 166 HA -0.02 0.23 0.94 -0.75 4.49 4.89 1ib4A1 SER 166 HB2 -0.02 -0.07 -0.11 -0.04 3.95 3.70 1ib4A1 SER 166 HB3 -0.01 0.16 0.06 -0.04 3.93 4.10 1ib4A1 THR 167 H -0.04 0.65 0.46 -0.55 8.28 8.80 1ib4A1 THR 167 HA -0.18 0.28 1.16 -0.75 4.39 4.90 1ib4A1 THR 167 HB -0.29 0.03 0.15 -0.04 4.32 4.18 1ib4A1 THR 167 HG23 -0.07 -0.02 -0.15 -0.04 1.22 0.95 1ib4A1 TYR 168 H -0.53 0.51 0.43 -0.55 8.29 8.15 1ib4A1 TYR 168 HA -0.19 0.27 0.55 -0.75 4.56 4.44 1ib4A1 TYR 168 HB2 -0.87 -0.12 0.08 -0.04 3.06 2.11 1ib4A1 TYR 168 HB3 -0.48 -0.00 0.31 -0.04 2.98 2.77 1ib4A1 TYR 168 HD2 -0.39 -0.01 -0.01 -0.04 7.15 6.70 1ib4A1 TYR 168 HE2 -0.07 -0.00 0.01 -0.04 6.85 6.75 1ib4A1 VAL 169 H -0.10 0.23 -0.01 -0.55 8.24 7.80 1ib4A1 VAL 169 HA -0.01 0.28 1.13 -0.75 4.13 4.78 1ib4A1 VAL 169 HB -0.03 0.00 -0.06 -0.04 2.12 1.99 1ib4A1 VAL 169 HG13 -0.07 -0.04 -0.13 -0.04 0.97 0.70 1ib4A1 VAL 169 HG23 -0.06 -0.01 -0.26 -0.04 0.95 0.58 1ib4A1 THR 170 H -0.02 0.82 0.45 -0.55 8.28 8.97 1ib4A1 THR 170 HA 0.01 0.24 1.18 -0.75 4.39 5.07 1ib4A1 THR 170 HB -0.01 -0.05 0.14 -0.04 4.32 4.36 1ib4A1 THR 170 HG23 0.06 -0.01 -0.08 -0.04 1.22 1.15 1ib4A1 ILE 171 H -0.07 0.84 0.45 -0.55 8.25 8.91 1ib4A1 ILE 171 HA -0.23 0.29 1.06 -0.75 4.18 4.54 1ib4A1 ILE 171 HB -0.05 -0.06 0.21 -0.04 1.89 1.95 1ib4A1 ILE 171 HG12 -0.34 0.07 -0.14 -0.04 1.49 1.04 1ib4A1 ILE 171 HG13 -0.15 -0.03 -0.38 -0.04 1.21 0.61 1ib4A1 ILE 171 HG23 -0.61 -0.01 -0.04 -0.04 0.93 0.23 1ib4A1 ILE 171 HD13 -0.45 -0.01 -0.11 -0.04 0.88 0.26 1ib4A1 SER 172 H -0.20 0.64 0.38 -0.55 8.46 8.73 1ib4A1 SER 172 HA -0.33 0.32 1.19 -0.75 4.49 4.92 1ib4A1 SER 172 HB2 -0.10 0.04 0.08 -0.04 3.95 3.93 1ib4A1 SER 172 HB3 -0.08 -0.01 -0.11 -0.04 3.93 3.68 1ib4A1 GLY 173 H -0.24 0.60 0.33 -0.55 8.43 8.57 1ib4A1 GLY 173 HA2 -0.10 0.34 0.48 -0.51 4.01 4.21 1ib4A1 GLY 173 HA3 -0.08 -0.05 0.52 -0.51 4.01 3.89 1ib4A1 ALA 174 H -0.27 0.03 -0.17 -0.55 8.40 7.45 1ib4A1 ALA 174 HA 0.03 0.23 0.72 -0.75 4.34 4.56 1ib4A1 ALA 174 HB3 0.12 -0.02 -0.02 -0.04 1.41 1.45 1ib4A1 THR 175 H 0.07 0.80 0.47 -0.55 8.28 9.08 1ib4A1 THR 175 HA 0.07 0.16 1.06 -0.75 4.39 4.92 1ib4A1 THR 175 HB 0.05 -0.06 0.23 -0.04 4.32 4.50 1ib4A1 THR 175 HG23 -0.07 -0.01 0.01 -0.04 1.22 1.10 1ib4A1 VAL 176 H -0.06 0.68 0.39 -0.55 8.24 8.70 1ib4A1 VAL 176 HA 0.00 0.23 1.24 -0.75 4.13 4.86 1ib4A1 VAL 176 HB 0.01 -0.04 0.21 -0.04 2.12 2.26 1ib4A1 VAL 176 HG13 -0.02 -0.01 -0.12 -0.04 0.97 0.77 1ib4A1 VAL 176 HG23 0.16 0.01 -0.20 -0.04 0.95 0.87 1ib4A1 TYR 177 H 0.12 0.67 0.38 -0.55 8.29 8.91 1ib4A1 TYR 177 HA 0.02 0.32 0.95 -0.75 4.56 5.09 1ib4A1 TYR 177 HB2 0.02 -0.26 0.36 -0.04 3.06 3.13 1ib4A1 TYR 177 HB3 0.01 0.05 0.09 -0.04 2.98 3.09 1ib4A1 TYR 177 HD2 0.06 0.05 0.03 -0.04 7.15 7.25 1ib4A1 TYR 177 HE2 0.10 0.02 -0.05 -0.04 6.85 6.88 1ib4A1 ASN 178 H -0.00 0.63 0.17 -0.55 8.53 8.78 1ib4A1 ASN 178 HA -0.05 0.11 0.54 -0.75 4.76 4.59 1ib4A1 ASN 178 HB2 -0.09 -0.02 0.11 -0.04 2.88 2.84 1ib4A1 ASN 178 HB3 -0.04 0.05 -0.26 -0.04 2.79 2.50 1ib4A1 ASN 178 HD21 -0.08 0.18 -0.39 -0.04 7.03 6.70 1ib4A1 ASN 178 HD22 -0.08 0.60 -0.06 -0.04 7.74 8.15 1ib4A1 GLN 179 H -0.16 0.04 -0.01 -0.55 8.47 7.79 1ib4A1 GLN 179 HA -0.20 0.46 0.78 -0.75 4.36 4.65 1ib4A1 GLN 179 HB2 -0.28 -0.19 -0.25 -0.04 2.15 1.39 1ib4A1 GLN 179 HB3 -0.30 0.09 0.06 -0.04 2.02 1.83 1ib4A1 GLN 179 HG2 -0.40 0.25 -0.21 -0.04 2.40 1.99 1ib4A1 GLN 179 HG3 -0.22 0.15 -0.30 -0.04 2.39 1.98 1ib4A1 GLN 179 HE21 -0.20 0.32 -0.20 -0.04 6.97 6.86 1ib4A1 GLN 179 HE22 -0.18 0.08 -0.36 -0.04 7.69 7.19 1ib4A1 ASP 180 H -0.21 0.14 -0.11 -0.55 8.40 7.68 1ib4A1 ASP 180 HA -0.78 0.23 0.45 -0.75 4.63 3.77 1ib4A1 ASP 180 HB2 -0.14 -0.20 -0.35 -0.04 2.71 1.99 1ib4A1 ASP 180 HB3 -0.09 -0.02 0.01 -0.04 2.70 2.56 1ib4A1 ASP 181 H -0.03 0.18 0.00 -0.55 8.40 8.00 1ib4A1 ASP 181 HA -0.01 -0.01 0.24 -0.75 4.63 4.10 1ib4A1 ASP 181 HB2 -0.01 -0.06 -0.07 -0.04 2.71 2.53 1ib4A1 ASP 181 HB3 -0.03 0.13 -0.38 -0.04 2.70 2.39 1ib4A1 CYS 182 H -0.06 0.53 0.31 -0.55 8.50 8.73 1ib4A1 CYS 182 HA -0.01 0.04 0.66 -0.75 4.58 4.52 1ib4A1 CYS 182 HB2 -0.07 -0.10 0.08 -0.04 2.97 2.84 1ib4A1 CYS 182 HB3 -0.13 0.10 0.01 -0.04 2.97 2.91 1ib4A1 VAL 183 H -0.09 0.36 0.22 -0.55 8.24 8.17 1ib4A1 VAL 183 HA 0.11 0.18 0.57 -0.75 4.13 4.23 1ib4A1 VAL 183 HB -0.21 -0.09 0.01 -0.04 2.12 1.80 1ib4A1 VAL 183 HG13 0.05 0.03 -0.20 -0.04 0.97 0.81 1ib4A1 VAL 183 HG23 -0.27 -0.00 -0.17 -0.04 0.95 0.47 1ib4A1 ALA 184 H 0.05 0.63 0.21 -0.55 8.40 8.75 1ib4A1 ALA 184 HA -0.02 0.38 0.79 -0.75 4.34 4.73 1ib4A1 ALA 184 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 1ib4A1 VAL 185 H 0.01 0.48 0.24 -0.55 8.24 8.43 1ib4A1 VAL 185 HA 0.00 0.14 0.99 -0.75 4.13 4.51 1ib4A1 VAL 185 HB 0.01 -0.07 0.19 -0.04 2.12 2.20 1ib4A1 VAL 185 HG13 -0.04 0.01 -0.25 -0.04 0.97 0.64 1ib4A1 VAL 185 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 1ib4A1 ASN 186 H -0.01 0.74 0.35 -0.55 8.53 9.06 1ib4A1 ASN 186 HA -0.03 0.10 0.43 -0.75 4.76 4.51 1ib4A1 ASN 186 HB2 -0.01 0.06 0.15 -0.04 2.88 3.04 1ib4A1 ASN 186 HB3 -0.02 -0.01 0.07 -0.04 2.79 2.79 1ib4A1 ASN 186 HD21 0.00 -0.06 -0.07 -0.04 7.03 6.86 1ib4A1 ASN 186 HD22 0.00 0.02 -0.09 -0.04 7.74 7.63 1ib4A1 SER 187 H -0.02 0.38 0.17 -0.55 8.46 8.44 1ib4A1 SER 187 HA -0.03 0.16 0.18 -0.75 4.49 4.04 1ib4A1 SER 187 HB2 -0.03 -0.04 0.11 -0.04 3.95 3.96 1ib4A1 SER 187 HB3 -0.02 0.40 -0.04 -0.04 3.93 4.22 1ib4A1 GLY 188 H -0.05 0.69 0.40 -0.55 8.43 8.93 1ib4A1 GLY 188 HA2 -0.06 -0.04 0.40 -0.51 4.01 3.81 1ib4A1 GLY 188 HA3 -0.06 0.17 0.86 -0.51 4.01 4.46 1ib4A1 GLU 189 H -0.13 0.55 0.41 -0.55 8.60 8.88 1ib4A1 GLU 189 HA -0.13 0.36 1.17 -0.75 4.29 4.93 1ib4A1 GLU 189 HB2 -0.17 -0.06 0.11 -0.04 2.09 1.93 1ib4A1 GLU 189 HB3 -0.18 0.03 0.04 -0.04 1.99 1.84 1ib4A1 GLU 189 HG2 -0.08 0.07 -0.09 -0.04 2.34 2.20 1ib4A1 GLU 189 HG3 -0.07 -0.08 -0.25 -0.04 2.34 1.90 1ib4A1 ASN 190 H -0.18 0.60 0.44 -0.55 8.53 8.84 1ib4A1 ASN 190 HA -0.20 0.17 0.57 -0.75 4.76 4.54 1ib4A1 ASN 190 HB2 -0.91 -0.16 0.38 -0.04 2.88 2.15 1ib4A1 ASN 190 HB3 -0.58 0.02 0.24 -0.04 2.79 2.42 1ib4A1 ASN 190 HD21 -0.32 0.02 -0.05 -0.04 7.03 6.64 1ib4A1 ASN 190 HD22 -1.05 -0.04 -0.05 -0.04 7.74 6.57 1ib4A1 ILE 191 H -0.16 0.54 0.36 -0.55 8.25 8.44 1ib4A1 ILE 191 HA -0.10 0.30 1.06 -0.75 4.18 4.69 1ib4A1 ILE 191 HB -0.20 -0.06 0.02 -0.04 1.89 1.61 1ib4A1 ILE 191 HG12 -0.11 0.00 -0.19 -0.04 1.49 1.15 1ib4A1 ILE 191 HG13 -0.15 -0.07 -0.65 -0.04 1.21 0.30 1ib4A1 ILE 191 HG23 -0.16 0.02 -0.14 -0.04 0.93 0.61 1ib4A1 ILE 191 HD13 -0.10 -0.00 -0.25 -0.04 0.88 0.49 1ib4A1 TYR 192 H -0.02 0.60 0.35 -0.55 8.29 8.67 1ib4A1 TYR 192 HA -0.20 0.24 1.07 -0.75 4.56 4.91 1ib4A1 TYR 192 HB2 -0.10 -0.00 -0.30 -0.04 3.06 2.62 1ib4A1 TYR 192 HB3 -0.09 -0.04 0.11 -0.04 2.98 2.93 1ib4A1 TYR 192 HD2 -0.09 -0.02 -0.09 -0.04 7.15 6.90 1ib4A1 TYR 192 HE2 -0.05 -0.02 -0.10 -0.04 6.85 6.63 1ib4A1 PHE 193 H -0.42 0.86 0.46 -0.55 8.34 8.68 1ib4A1 PHE 193 HA -0.21 0.39 1.16 -0.75 4.62 5.21 1ib4A1 PHE 193 HB2 -0.22 -0.03 -0.03 -0.04 3.15 2.82 1ib4A1 PHE 193 HB3 -0.18 -0.04 0.24 -0.04 3.06 3.05 1ib4A1 PHE 193 HD2 -0.08 -0.03 -0.09 -0.04 7.28 7.03 1ib4A1 PHE 193 HE2 -0.09 -0.01 -0.11 -0.04 7.38 7.13 1ib4A1 PHE 193 HZ 0.00 -0.00 -0.13 -0.04 7.32 7.15 1ib4A1 SER 194 H -0.48 0.63 0.48 -0.55 8.46 8.55 1ib4A1 SER 194 HA -0.19 0.37 1.01 -0.75 4.49 4.93 1ib4A1 SER 194 HB2 -0.10 0.02 0.08 -0.04 3.95 3.91 1ib4A1 SER 194 HB3 -0.31 -0.00 -0.15 -0.04 3.93 3.43 1ib4A1 GLY 195 H -0.09 0.52 0.32 -0.55 8.43 8.64 1ib4A1 GLY 195 HA2 -0.04 0.36 0.60 -0.51 4.01 4.42 1ib4A1 GLY 195 HA3 -0.09 -0.06 0.55 -0.51 4.01 3.90 1ib4A1 GLY 196 H -0.07 0.08 -0.00 -0.55 8.43 7.89 1ib4A1 GLY 196 HA2 -0.07 0.33 0.90 -0.51 4.01 4.66 1ib4A1 GLY 196 HA3 0.02 -0.06 0.27 -0.51 4.01 3.73 1ib4A1 TYR 197 H 0.14 0.69 0.35 -0.55 8.29 8.92 1ib4A1 TYR 197 HA -0.02 0.13 0.95 -0.75 4.56 4.87 1ib4A1 TYR 197 HB2 -0.04 0.05 0.02 -0.04 3.06 3.06 1ib4A1 TYR 197 HB3 -0.09 -0.06 0.32 -0.04 2.98 3.12 1ib4A1 TYR 197 HD2 -0.19 -0.03 -0.03 -0.04 7.15 6.86 1ib4A1 TYR 197 HE2 -0.06 -0.02 -0.07 -0.04 6.85 6.67 1ib4A1 CYS 198 H -0.29 0.81 0.32 -0.55 8.50 8.80 1ib4A1 CYS 198 HA -0.11 0.21 1.12 -0.75 4.58 5.05 1ib4A1 CYS 198 HB2 -0.13 -0.01 0.26 -0.04 2.97 3.04 1ib4A1 CYS 198 HB3 -0.10 -0.09 0.01 -0.04 2.97 2.75 1ib4A1 SER 199 H -0.20 0.88 0.45 -0.55 8.46 9.03 1ib4A1 SER 199 HA -0.14 0.42 1.13 -0.75 4.49 5.14 1ib4A1 SER 199 HB2 -0.11 -0.04 -0.03 -0.04 3.95 3.73 1ib4A1 SER 199 HB3 -0.03 -0.02 0.21 -0.04 3.93 4.05 1ib4A1 GLY 200 H -0.02 0.50 0.18 -0.55 8.43 8.54 1ib4A1 GLY 200 HA2 -0.00 0.29 0.56 -0.51 4.01 4.35 1ib4A1 GLY 200 HA3 0.01 0.03 0.47 -0.51 4.01 4.00 1ib4A1 GLY 201 H -0.05 -0.02 -0.57 -0.55 8.43 7.24 1ib4A1 GLY 201 HA2 -0.16 0.14 0.29 -0.51 4.01 3.76 1ib4A1 GLY 201 HA3 -0.10 0.07 0.13 -0.51 4.01 3.60 1ib4A1 HIS 202 H -0.03 0.39 -0.36 -0.55 8.41 7.87 1ib4A1 HIS 202 HA -0.03 0.12 0.94 -0.75 4.63 4.91 1ib4A1 HIS 202 HB2 -0.02 -0.14 -0.29 -0.04 3.26 2.77 1ib4A1 HIS 202 HB3 -0.01 0.05 0.00 -0.04 3.20 3.20 1ib4A1 HIS 202 HD2 -0.01 0.18 -0.43 -0.04 6.97 6.67 1ib4A1 HIS 202 HE1 0.05 0.01 0.01 -0.04 7.75 7.77 1ib4A1 GLY 203 H -0.02 -0.04 -0.08 -0.55 8.43 7.74 1ib4A1 GLY 203 HA2 -0.09 0.07 0.21 -0.51 4.01 3.70 1ib4A1 GLY 203 HA3 -0.07 0.35 0.43 -0.51 4.01 4.21 1ib4A1 LEU 204 H -0.19 0.63 0.18 -0.55 8.37 8.44 1ib4A1 LEU 204 HA -0.33 0.03 0.99 -0.75 4.35 4.29 1ib4A1 LEU 204 HB2 -0.33 0.02 0.17 -0.04 1.64 1.46 1ib4A1 LEU 204 HB3 -1.16 0.02 0.01 -0.04 1.64 0.47 1ib4A1 LEU 204 HG -0.26 -0.06 -0.17 -0.04 1.64 1.11 1ib4A1 LEU 204 HD13 -0.20 0.00 -0.13 -0.04 0.93 0.56 1ib4A1 LEU 204 HD23 -0.66 -0.00 -0.09 -0.04 0.89 0.09 1ib4A1 SER 205 H -0.16 0.70 0.22 -0.55 8.46 8.68 1ib4A1 SER 205 HA -0.11 0.37 1.42 -0.75 4.49 5.41 1ib4A1 SER 205 HB2 -0.10 0.04 -0.30 -0.04 3.95 3.54 1ib4A1 SER 205 HB3 -0.12 0.01 -0.16 -0.04 3.93 3.62 1ib4A1 ILE 206 H -0.01 0.51 0.36 -0.55 8.25 8.57 1ib4A1 ILE 206 HA 0.03 0.01 0.81 -0.75 4.18 4.27 1ib4A1 ILE 206 HB -0.06 -0.06 0.24 -0.04 1.89 1.96 1ib4A1 ILE 206 HG12 0.21 0.01 -0.03 -0.04 1.49 1.64 1ib4A1 ILE 206 HG13 0.03 -0.02 -0.06 -0.04 1.21 1.12 1ib4A1 ILE 206 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.73 1ib4A1 ILE 206 HD13 0.08 0.00 -0.09 -0.04 0.88 0.83 1ib4A1 GLY 207 H -0.04 0.52 0.13 -0.55 8.43 8.50 1ib4A1 GLY 207 HA2 -0.07 0.09 0.03 -0.51 4.01 3.55 1ib4A1 GLY 207 HA3 -0.13 0.26 0.89 -0.51 4.01 4.53 1ib4A1 SER 208 H -0.13 0.01 0.01 -0.55 8.46 7.81 1ib4A1 SER 208 HA -0.19 0.36 0.43 -0.75 4.49 4.33 1ib4A1 SER 208 HB2 -0.08 0.02 -0.13 -0.04 3.95 3.72 1ib4A1 SER 208 HB3 -0.24 -0.05 0.01 -0.04 3.93 3.60 1ib4A1 VAL 209 H -0.06 0.30 0.33 -0.55 8.24 8.25 1ib4A1 VAL 209 HA -0.03 0.24 0.83 -0.75 4.13 4.42 1ib4A1 VAL 209 HB -0.03 -0.07 0.11 -0.04 2.12 2.09 1ib4A1 VAL 209 HG13 -0.02 0.00 -0.17 -0.04 0.97 0.75 1ib4A1 VAL 209 HG23 -0.05 0.03 -0.13 -0.04 0.95 0.76 1ib4A1 GLY 210 H -0.01 0.14 0.12 -0.55 8.43 8.14 1ib4A1 GLY 210 HA2 0.00 0.09 0.42 -0.51 4.01 4.01 1ib4A1 GLY 210 HA3 0.01 0.15 0.58 -0.51 4.01 4.24 1ib4A1 GLY 211 H 0.00 0.14 0.19 -0.55 8.43 8.22 1ib4A1 GLY 211 HA2 0.01 0.03 0.32 -0.51 4.01 3.86 1ib4A1 GLY 211 HA3 0.01 0.17 0.56 -0.51 4.01 4.24 1ib4A1 ARG 212 H 0.00 0.06 0.01 -0.55 8.46 7.98 1ib4A1 ARG 212 HA 0.00 0.22 0.73 -0.75 4.34 4.53 1ib4A1 ARG 212 HB2 -0.01 0.06 -0.16 -0.04 1.90 1.76 1ib4A1 ARG 212 HB3 -0.01 -0.20 0.12 -0.04 1.80 1.67 1ib4A1 ARG 212 HG2 -0.00 0.03 -0.06 -0.04 1.67 1.59 1ib4A1 ARG 212 HG3 0.00 0.09 -0.59 -0.04 1.67 1.13 1ib4A1 ARG 212 HD2 -0.01 0.06 -0.05 -0.04 3.22 3.18 1ib4A1 ARG 212 HD3 -0.01 -0.09 -0.02 -0.04 3.22 3.06 1ib4A1 SER 213 H -0.01 0.15 0.11 -0.55 8.46 8.17 1ib4A1 SER 213 HA -0.00 0.12 0.49 -0.75 4.49 4.34 1ib4A1 SER 213 HB2 -0.01 0.03 0.02 -0.04 3.95 3.95 1ib4A1 SER 213 HB3 -0.01 0.05 0.11 -0.04 3.93 4.05 1ib4A1 ASP 214 H -0.01 0.12 0.02 -0.55 8.40 7.98 1ib4A1 ASP 214 HA -0.01 0.17 0.88 -0.75 4.63 4.92 1ib4A1 ASP 214 HB2 -0.01 0.05 0.01 -0.04 2.71 2.72 1ib4A1 ASP 214 HB3 -0.02 -0.05 0.18 -0.04 2.70 2.77 1ib4A1 ASN 215 H -0.01 0.21 0.11 -0.55 8.53 8.30 1ib4A1 ASN 215 HA -0.01 0.26 0.98 -0.75 4.76 5.23 1ib4A1 ASN 215 HB2 -0.00 0.04 0.21 -0.04 2.88 3.08 1ib4A1 ASN 215 HB3 -0.00 0.04 0.39 -0.04 2.79 3.17 1ib4A1 ASN 215 HD21 -0.00 0.23 0.01 -0.04 7.03 7.22 1ib4A1 ASN 215 HD22 -0.00 0.05 -0.01 -0.04 7.74 7.73 1ib4A1 THR 216 H -0.02 0.07 -0.02 -0.55 8.28 7.76 1ib4A1 THR 216 HA -0.02 0.27 1.16 -0.75 4.39 5.05 1ib4A1 THR 216 HB -0.02 -0.07 0.13 -0.04 4.32 4.32 1ib4A1 THR 216 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.02 1ib4A1 VAL 217 H -0.02 0.79 0.37 -0.55 8.24 8.83 1ib4A1 VAL 217 HA -0.05 0.19 0.94 -0.75 4.13 4.46 1ib4A1 VAL 217 HB -0.03 0.03 0.23 -0.04 2.12 2.31 1ib4A1 VAL 217 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 1ib4A1 VAL 217 HG23 -0.04 -0.01 -0.29 -0.04 0.95 0.57 1ib4A1 LYS 218 H -0.07 0.57 0.30 -0.55 8.42 8.66 1ib4A1 LYS 218 HA -0.04 0.37 1.00 -0.75 4.32 4.90 1ib4A1 LYS 218 HB2 -0.03 0.02 -0.20 -0.04 1.87 1.62 1ib4A1 LYS 218 HB3 -0.06 -0.05 0.05 -0.04 1.79 1.69 1ib4A1 LYS 218 HG2 -0.05 -0.01 -0.16 -0.04 1.46 1.20 1ib4A1 LYS 218 HG3 -0.02 0.03 0.04 -0.04 1.46 1.47 1ib4A1 LYS 218 HD2 -0.03 -0.02 -0.06 -0.04 1.69 1.55 1ib4A1 LYS 218 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.54 1ib4A1 LYS 218 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1ib4A1 LYS 218 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 1ib4A1 ASN 219 H -0.04 0.53 0.38 -0.55 8.53 8.86 1ib4A1 ASN 219 HA -0.05 0.28 0.61 -0.75 4.76 4.85 1ib4A1 ASN 219 HB2 -0.06 0.00 0.03 -0.04 2.88 2.81 1ib4A1 ASN 219 HB3 -0.11 -0.06 0.18 -0.04 2.79 2.76 1ib4A1 ASN 219 HD21 -0.07 0.03 0.06 -0.04 7.03 7.00 1ib4A1 ASN 219 HD22 -0.12 -0.02 0.10 -0.04 7.74 7.66 1ib4A1 VAL 220 H -0.08 0.47 0.29 -0.55 8.24 8.37 1ib4A1 VAL 220 HA -0.21 0.24 1.13 -0.75 4.13 4.54 1ib4A1 VAL 220 HB -0.17 -0.06 0.02 -0.04 2.12 1.87 1ib4A1 VAL 220 HG13 -0.60 -0.01 -0.22 -0.04 0.97 0.10 1ib4A1 VAL 220 HG23 -0.13 -0.01 -0.30 -0.04 0.95 0.47 1ib4A1 THR 221 H -0.34 0.67 0.34 -0.55 8.28 8.40 1ib4A1 THR 221 HA -0.27 0.31 1.18 -0.75 4.39 4.85 1ib4A1 THR 221 HB -0.04 -0.03 0.18 -0.04 4.32 4.39 1ib4A1 THR 221 HG23 -0.09 -0.01 -0.16 -0.04 1.22 0.92 1ib4A1 PHE 222 H -0.29 0.79 0.43 -0.55 8.34 8.72 1ib4A1 PHE 222 HA -0.16 0.21 1.00 -0.75 4.62 4.92 1ib4A1 PHE 222 HB2 -0.62 -0.05 0.24 -0.04 3.15 2.68 1ib4A1 PHE 222 HB3 -0.19 -0.02 0.04 -0.04 3.06 2.85 1ib4A1 PHE 222 HD2 -1.04 0.04 -0.07 -0.04 7.28 6.18 1ib4A1 PHE 222 HE2 -0.43 -0.02 -0.20 -0.04 7.38 6.69 1ib4A1 PHE 222 HZ -0.22 0.02 -0.33 -0.04 7.32 6.76 1ib4A1 VAL 223 H -0.02 0.64 0.39 -0.55 8.24 8.70 1ib4A1 VAL 223 HA 0.00 0.37 0.95 -0.75 4.13 4.70 1ib4A1 VAL 223 HB -0.11 -0.01 -0.21 -0.04 2.12 1.75 1ib4A1 VAL 223 HG13 -0.27 0.02 -0.03 -0.04 0.97 0.64 1ib4A1 VAL 223 HG23 -0.00 0.01 0.03 -0.04 0.95 0.94 1ib4A1 ASP 224 H 0.01 0.51 0.41 -0.55 8.40 8.79 1ib4A1 ASP 224 HA 0.02 0.19 0.59 -0.75 4.63 4.67 1ib4A1 ASP 224 HB2 -0.00 -0.03 -0.03 -0.04 2.71 2.60 1ib4A1 ASP 224 HB3 -0.02 -0.12 0.24 -0.04 2.70 2.76 1ib4A1 SER 225 H 0.03 0.39 0.22 -0.55 8.46 8.55 1ib4A1 SER 225 HA 0.04 0.25 1.10 -0.75 4.49 5.13 1ib4A1 SER 225 HB2 0.13 -0.06 -0.12 -0.04 3.95 3.86 1ib4A1 SER 225 HB3 0.18 0.06 0.00 -0.04 3.93 4.14 1ib4A1 THR 226 H 0.03 0.78 0.42 -0.55 8.28 8.95 1ib4A1 THR 226 HA -0.08 0.20 1.14 -0.75 4.39 4.90 1ib4A1 THR 226 HB -0.06 -0.04 0.20 -0.04 4.32 4.38 1ib4A1 THR 226 HG23 -0.12 -0.01 -0.15 -0.04 1.22 0.90 1ib4A1 ILE 227 H -0.13 0.71 0.36 -0.55 8.25 8.64 1ib4A1 ILE 227 HA -0.19 0.20 1.02 -0.75 4.18 4.46 1ib4A1 ILE 227 HB -0.12 -0.04 0.17 -0.04 1.89 1.86 1ib4A1 ILE 227 HG12 -0.13 -0.03 -0.07 -0.04 1.49 1.22 1ib4A1 ILE 227 HG13 -0.10 -0.05 -0.29 -0.04 1.21 0.73 1ib4A1 ILE 227 HG23 -0.11 0.02 -0.06 -0.04 0.93 0.74 1ib4A1 ILE 227 HD13 -0.14 0.03 -0.08 -0.04 0.88 0.65 1ib4A1 ILE 228 H -0.22 0.80 0.33 -0.55 8.25 8.60 1ib4A1 ILE 228 HA -0.10 0.24 1.10 -0.75 4.18 4.67 1ib4A1 ILE 228 HB -0.18 -0.02 -0.19 -0.04 1.89 1.45 1ib4A1 ILE 228 HG12 -0.00 -0.01 -0.18 -0.04 1.49 1.26 1ib4A1 ILE 228 HG13 -0.03 0.05 0.05 -0.04 1.21 1.24 1ib4A1 ILE 228 HG23 -0.40 0.00 -0.09 -0.04 0.93 0.41 1ib4A1 ILE 228 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.85 1ib4A1 ASN 229 H -0.04 0.61 0.25 -0.55 8.53 8.80 1ib4A1 ASN 229 HA -0.02 0.29 0.45 -0.75 4.76 4.72 1ib4A1 ASN 229 HB2 0.01 -0.01 -0.02 -0.04 2.88 2.81 1ib4A1 ASN 229 HB3 0.01 0.02 0.28 -0.04 2.79 3.05 1ib4A1 ASN 229 HD21 0.04 0.00 -0.02 -0.04 7.03 7.01 1ib4A1 ASN 229 HD22 0.05 -0.02 -0.03 -0.04 7.74 7.71 1ib4A1 SER 230 H -0.04 0.12 -0.26 -0.55 8.46 7.73 1ib4A1 SER 230 HA 0.01 0.29 0.74 -0.75 4.49 4.78 1ib4A1 SER 230 HB2 -0.04 0.08 -0.26 -0.04 3.95 3.69 1ib4A1 SER 230 HB3 0.00 0.07 -0.28 -0.04 3.93 3.69 1ib4A1 ASP 231 H 0.10 0.60 0.15 -0.55 8.40 8.71 1ib4A1 ASP 231 HA -0.02 -0.02 0.41 -0.75 4.63 4.25 1ib4A1 ASP 231 HB2 -0.03 0.04 0.11 -0.04 2.71 2.78 1ib4A1 ASP 231 HB3 -0.10 -0.02 -0.07 -0.04 2.70 2.47 1ib4A1 ASN 232 H 0.01 0.17 -0.23 -0.55 8.53 7.94 1ib4A1 ASN 232 HA 0.03 0.31 0.81 -0.75 4.76 5.16 1ib4A1 ASN 232 HB2 -0.02 0.17 -0.29 -0.04 2.88 2.69 1ib4A1 ASN 232 HB3 0.02 0.03 -0.16 -0.04 2.79 2.64 1ib4A1 ASN 232 HD21 -0.10 -0.05 -0.13 -0.04 7.03 6.71 1ib4A1 ASN 232 HD22 -0.00 0.48 0.00 -0.04 7.74 8.18 1ib4A1 GLY 233 H -0.05 0.50 0.06 -0.55 8.43 8.40 1ib4A1 GLY 233 HA2 -0.10 0.06 0.82 -0.51 4.01 4.28 1ib4A1 GLY 233 HA3 -0.12 0.07 0.41 -0.51 4.01 3.87 1ib4A1 VAL 234 H -0.20 0.54 0.28 -0.55 8.24 8.31 1ib4A1 VAL 234 HA -0.43 0.14 0.67 -0.75 4.13 3.75 1ib4A1 VAL 234 HB -0.34 -0.06 0.22 -0.04 2.12 1.90 1ib4A1 VAL 234 HG13 -1.12 0.00 -0.14 -0.04 0.97 -0.32 1ib4A1 VAL 234 HG23 -0.41 0.00 -0.00 -0.04 0.95 0.50 1ib4A1 ARG 235 H -0.24 0.49 0.21 -0.55 8.46 8.37 1ib4A1 ARG 235 HA -0.16 0.39 0.99 -0.75 4.34 4.81 1ib4A1 ARG 235 HB2 -0.10 -0.00 -0.32 -0.04 1.90 1.44 1ib4A1 ARG 235 HB3 -0.12 -0.04 -0.18 -0.04 1.80 1.42 1ib4A1 ARG 235 HG2 -0.14 -0.06 -0.49 -0.04 1.67 0.94 1ib4A1 ARG 235 HG3 -0.11 0.13 -0.17 -0.04 1.67 1.47 1ib4A1 ARG 235 HD2 -0.06 -0.04 -0.20 -0.04 3.22 2.87 1ib4A1 ARG 235 HD3 -0.06 -0.01 -0.18 -0.04 3.22 2.93 1ib4A1 ILE 236 H -0.15 0.59 0.35 -0.55 8.25 8.49 1ib4A1 ILE 236 HA -0.14 0.23 0.93 -0.75 4.18 4.45 1ib4A1 ILE 236 HB -0.24 -0.07 0.17 -0.04 1.89 1.70 1ib4A1 ILE 236 HG12 -0.24 0.02 -0.05 -0.04 1.49 1.18 1ib4A1 ILE 236 HG13 -0.42 -0.07 -0.27 -0.04 1.21 0.41 1ib4A1 ILE 236 HG23 -0.16 0.01 -0.17 -0.04 0.93 0.57 1ib4A1 ILE 236 HD13 -1.19 0.00 -0.11 -0.04 0.88 -0.46 1ib4A1 LYS 237 H -0.16 0.76 0.19 -0.55 8.42 8.65 1ib4A1 LYS 237 HA -0.09 0.18 1.15 -0.75 4.32 4.81 1ib4A1 LYS 237 HB2 -0.83 -0.03 -0.08 -0.04 1.87 0.90 1ib4A1 LYS 237 HB3 -0.34 -0.02 -0.07 -0.04 1.79 1.32 1ib4A1 LYS 237 HG2 -0.26 0.04 -0.20 -0.04 1.46 1.00 1ib4A1 LYS 237 HG3 -0.34 -0.07 -0.01 -0.04 1.46 1.00 1ib4A1 LYS 237 HD2 -1.05 -0.04 -0.16 -0.04 1.69 0.39 1ib4A1 LYS 237 HD3 -0.58 -0.01 -0.17 -0.04 1.68 0.88 1ib4A1 LYS 237 HE2 -0.17 0.01 -0.30 -0.04 2.99 2.48 1ib4A1 LYS 237 HE3 -0.21 0.14 -0.78 -0.04 2.99 2.10 1ib4A1 THR 238 H 0.01 0.64 0.30 -0.55 8.28 8.68 1ib4A1 THR 238 HA -0.03 0.04 1.14 -0.75 4.39 4.78 1ib4A1 THR 238 HB 0.01 0.10 0.02 -0.04 4.32 4.41 1ib4A1 THR 238 HG23 -0.02 0.01 -0.21 -0.04 1.22 0.96 1ib4A1 ASN 239 H 0.02 0.75 0.21 -0.55 8.53 8.97 1ib4A1 ASN 239 HA 0.15 0.07 0.28 -0.75 4.76 4.51 1ib4A1 ASN 239 HB2 0.04 0.06 -0.01 -0.04 2.88 2.93 1ib4A1 ASN 239 HB3 0.06 0.07 -0.16 -0.04 2.79 2.72 1ib4A1 ASN 239 HD21 0.04 -0.11 -0.23 -0.04 7.03 6.69 1ib4A1 ASN 239 HD22 0.03 0.48 -0.28 -0.04 7.74 7.93 1ib4A1 ILE 240 H 0.06 0.67 0.14 -0.55 8.25 8.57 1ib4A1 ILE 240 HA 0.03 0.06 0.46 -0.75 4.18 3.98 1ib4A1 ILE 240 HB 0.01 -0.05 -0.07 -0.04 1.89 1.74 1ib4A1 ILE 240 HG12 0.00 -0.04 -0.09 -0.04 1.49 1.33 1ib4A1 ILE 240 HG13 0.01 -0.07 0.16 -0.04 1.21 1.26 1ib4A1 ILE 240 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.78 1ib4A1 ILE 240 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.81 1ib4A1 ASP 241 H 0.01 0.04 0.23 -0.55 8.40 8.14 1ib4A1 ASP 241 HA 0.01 -0.07 0.35 -0.75 4.63 4.16 1ib4A1 ASP 241 HB2 0.00 -0.06 -0.17 -0.04 2.71 2.45 1ib4A1 ASP 241 HB3 0.01 0.23 0.02 -0.04 2.70 2.91 1ib4A1 THR 242 H 0.01 0.19 -0.11 -0.55 8.28 7.83 1ib4A1 THR 242 HA 0.01 0.20 0.87 -0.75 4.39 4.72 1ib4A1 THR 242 HB 0.01 -0.22 0.06 -0.04 4.32 4.13 1ib4A1 THR 242 HG23 0.02 0.08 -0.44 -0.04 1.22 0.84 1ib4A1 THR 243 H 0.01 0.11 0.18 -0.55 8.28 8.03 1ib4A1 THR 243 HA 0.01 0.30 0.90 -0.75 4.39 4.84 1ib4A1 THR 243 HB 0.00 0.08 0.14 -0.04 4.32 4.50 1ib4A1 THR 243 HG23 0.00 -0.01 -0.14 -0.04 1.22 1.03 1ib4A1 GLY 244 H 0.01 0.73 0.42 -0.55 8.43 9.03 1ib4A1 GLY 244 HA2 0.00 -0.06 0.40 -0.51 4.01 3.84 1ib4A1 GLY 244 HA3 -0.00 0.08 0.54 -0.51 4.01 4.12 1ib4A1 SER 245 H -0.00 0.59 0.41 -0.55 8.46 8.91 1ib4A1 SER 245 HA 0.01 0.25 0.85 -0.75 4.49 4.84 1ib4A1 SER 245 HB2 0.01 0.09 -0.01 -0.04 3.95 4.00 1ib4A1 SER 245 HB3 -0.00 -0.12 0.03 -0.04 3.93 3.80 1ib4A1 VAL 246 H 0.02 0.81 0.25 -0.55 8.24 8.77 1ib4A1 VAL 246 HA -0.01 0.22 1.10 -0.75 4.13 4.68 1ib4A1 VAL 246 HB -0.00 0.03 0.14 -0.04 2.12 2.24 1ib4A1 VAL 246 HG13 -0.06 -0.03 -0.18 -0.04 0.97 0.65 1ib4A1 VAL 246 HG23 -0.03 -0.01 -0.18 -0.04 0.95 0.68 1ib4A1 SER 247 H -0.01 0.63 0.30 -0.55 8.46 8.84 1ib4A1 SER 247 HA 0.05 0.39 0.82 -0.75 4.49 5.00 1ib4A1 SER 247 HB2 0.05 -0.00 0.12 -0.04 3.95 4.08 1ib4A1 SER 247 HB3 0.04 0.02 -0.21 -0.04 3.93 3.74 1ib4A1 ASP 248 H 0.07 0.47 0.39 -0.55 8.40 8.77 1ib4A1 ASP 248 HA 0.05 0.15 0.51 -0.75 4.63 4.59 1ib4A1 ASP 248 HB2 -0.01 -0.18 0.32 -0.04 2.71 2.80 1ib4A1 ASP 248 HB3 0.01 0.00 0.28 -0.04 2.70 2.95 1ib4A1 VAL 249 H 0.09 0.39 0.16 -0.55 8.24 8.33 1ib4A1 VAL 249 HA -0.00 0.26 1.16 -0.75 4.13 4.79 1ib4A1 VAL 249 HB 0.07 -0.04 0.04 -0.04 2.12 2.15 1ib4A1 VAL 249 HG13 0.21 -0.01 -0.24 -0.04 0.97 0.89 1ib4A1 VAL 249 HG23 -0.03 -0.01 -0.24 -0.04 0.95 0.63 1ib4A1 THR 250 H -0.04 0.84 0.48 -0.55 8.28 9.02 1ib4A1 THR 250 HA 0.11 0.29 1.24 -0.75 4.39 5.28 1ib4A1 THR 250 HB -0.02 -0.04 0.15 -0.04 4.32 4.37 1ib4A1 THR 250 HG23 0.01 -0.00 -0.26 -0.04 1.22 0.93 1ib4A1 TYR 251 H 0.17 0.74 0.42 -0.55 8.29 9.07 1ib4A1 TYR 251 HA 0.10 0.24 1.00 -0.75 4.56 5.15 1ib4A1 TYR 251 HB2 -0.10 -0.03 0.20 -0.04 3.06 3.08 1ib4A1 TYR 251 HB3 -0.07 -0.03 0.00 -0.04 2.98 2.84 1ib4A1 TYR 251 HD2 0.07 0.01 -0.14 -0.04 7.15 7.04 1ib4A1 TYR 251 HE2 -0.31 0.03 -0.07 -0.04 6.85 6.45 1ib4A1 LYS 252 H 0.05 0.76 0.33 -0.55 8.42 9.01 1ib4A1 LYS 252 HA 0.01 0.26 1.15 -0.75 4.32 4.98 1ib4A1 LYS 252 HB2 0.01 -0.02 -0.17 -0.04 1.87 1.64 1ib4A1 LYS 252 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 1ib4A1 LYS 252 HG2 0.02 0.01 -0.13 -0.04 1.46 1.32 1ib4A1 LYS 252 HG3 0.01 0.03 0.10 -0.04 1.46 1.56 1ib4A1 LYS 252 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.62 1ib4A1 LYS 252 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1ib4A1 LYS 252 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.93 1ib4A1 LYS 252 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.94 1ib4A1 ASP 253 H 0.02 0.73 0.40 -0.55 8.40 9.01 1ib4A1 ASP 253 HA 0.08 0.21 0.59 -0.75 4.63 4.75 1ib4A1 ASP 253 HB2 0.03 -0.08 0.19 -0.04 2.71 2.82 1ib4A1 ASP 253 HB3 0.05 -0.01 0.30 -0.04 2.70 3.00 1ib4A1 ILE 254 H -0.01 0.42 0.23 -0.55 8.25 8.33 1ib4A1 ILE 254 HA -0.04 0.26 1.02 -0.75 4.18 4.66 1ib4A1 ILE 254 HB -0.09 -0.10 0.05 -0.04 1.89 1.71 1ib4A1 ILE 254 HG12 0.05 -0.06 -0.47 -0.04 1.49 0.97 1ib4A1 ILE 254 HG13 0.14 -0.02 -0.16 -0.04 1.21 1.12 1ib4A1 ILE 254 HG23 -0.10 -0.00 -0.23 -0.04 0.93 0.56 1ib4A1 ILE 254 HD13 0.07 0.04 -0.34 -0.04 0.88 0.61 1ib4A1 THR 255 H -0.12 0.57 0.41 -0.55 8.28 8.59 1ib4A1 THR 255 HA -0.65 0.33 1.19 -0.75 4.39 4.51 1ib4A1 THR 255 HB -0.08 -0.08 0.21 -0.04 4.32 4.32 1ib4A1 THR 255 HG23 -0.07 -0.01 -0.10 -0.04 1.22 1.00 1ib4A1 LEU 256 H -0.26 0.86 0.44 -0.55 8.37 8.86 1ib4A1 LEU 256 HA -0.12 0.28 1.02 -0.75 4.35 4.77 1ib4A1 LEU 256 HB2 -0.11 -0.10 -0.05 -0.04 1.64 1.35 1ib4A1 LEU 256 HB3 -0.09 0.02 -0.05 -0.04 1.64 1.48 1ib4A1 LEU 256 HG -0.17 0.01 -0.27 -0.04 1.64 1.16 1ib4A1 LEU 256 HD13 -0.12 -0.01 -0.14 -0.04 0.93 0.61 1ib4A1 LEU 256 HD23 -0.13 0.01 -0.10 -0.04 0.89 0.63 1ib4A1 THR 257 H -0.08 0.65 0.33 -0.55 8.28 8.63 1ib4A1 THR 257 HA -0.03 0.07 1.08 -0.75 4.39 4.75 1ib4A1 THR 257 HB -0.04 -0.05 0.18 -0.04 4.32 4.36 1ib4A1 THR 257 HG23 0.00 0.01 -0.05 -0.04 1.22 1.15 1ib4A1 SER 258 H -0.02 0.14 0.11 -0.55 8.46 8.15 1ib4A1 SER 258 HA -0.02 0.04 0.19 -0.75 4.49 3.94 1ib4A1 SER 258 HB2 -0.01 0.04 -0.19 -0.04 3.95 3.74 1ib4A1 SER 258 HB3 -0.01 0.02 0.21 -0.04 3.93 4.10 1ib4A1 ILE 259 H -0.04 0.52 -0.03 -0.55 8.25 8.15 1ib4A1 ILE 259 HA -0.04 0.15 0.49 -0.75 4.18 4.03 1ib4A1 ILE 259 HB -0.04 -0.02 -0.04 -0.04 1.89 1.75 1ib4A1 ILE 259 HG12 -0.06 -0.01 -0.21 -0.04 1.49 1.16 1ib4A1 ILE 259 HG13 -0.07 -0.03 -0.17 -0.04 1.21 0.90 1ib4A1 ILE 259 HG23 -0.04 0.01 -0.64 -0.04 0.93 0.22 1ib4A1 ILE 259 HD13 -0.07 0.02 -0.34 -0.04 0.88 0.44 1ib4A1 ALA 260 H -0.04 0.68 0.16 -0.55 8.40 8.66 1ib4A1 ALA 260 HA -0.05 -0.02 0.27 -0.75 4.34 3.79 1ib4A1 ALA 260 HB3 -0.04 0.00 -0.06 -0.04 1.41 1.28 1ib4A1 LYS 261 H -0.08 0.47 0.09 -0.55 8.42 8.35 1ib4A1 LYS 261 HA -0.28 0.23 1.07 -0.75 4.32 4.60 1ib4A1 LYS 261 HB2 -0.10 0.16 0.11 -0.04 1.87 2.00 1ib4A1 LYS 261 HB3 -0.43 -0.04 -0.04 -0.04 1.79 1.23 1ib4A1 LYS 261 HG2 -0.09 -0.11 -0.19 -0.04 1.46 1.03 1ib4A1 LYS 261 HG3 -0.09 -0.02 -0.07 -0.04 1.46 1.24 1ib4A1 LYS 261 HD2 -0.16 -0.02 -0.03 -0.04 1.69 1.44 1ib4A1 LYS 261 HD3 -0.17 0.22 -0.12 -0.04 1.68 1.57 1ib4A1 LYS 261 HE2 -0.06 -0.06 -0.16 -0.04 2.99 2.67 1ib4A1 LYS 261 HE3 -0.06 -0.03 -0.08 -0.04 2.99 2.79 1ib4A1 TYR 262 H -0.01 0.50 0.22 -0.55 8.29 8.45 1ib4A1 TYR 262 HA -0.02 0.50 0.82 -0.75 4.56 5.11 1ib4A1 TYR 262 HB2 -0.04 -0.07 -0.07 -0.04 3.06 2.84 1ib4A1 TYR 262 HB3 -0.02 0.04 -0.29 -0.04 2.98 2.67 1ib4A1 TYR 262 HD2 -0.02 -0.02 -0.17 -0.04 7.15 6.90 1ib4A1 TYR 262 HE2 -0.01 -0.02 -0.12 -0.04 6.85 6.66 1ib4A1 GLY 263 H 0.04 0.54 0.19 -0.55 8.43 8.65 1ib4A1 GLY 263 HA2 -0.04 -0.06 0.42 -0.51 4.01 3.83 1ib4A1 GLY 263 HA3 -0.03 0.06 0.31 -0.51 4.01 3.84 1ib4A1 ILE 264 H 0.04 0.54 0.16 -0.55 8.25 8.44 1ib4A1 ILE 264 HA -0.12 0.23 0.90 -0.75 4.18 4.44 1ib4A1 ILE 264 HB -0.03 -0.03 0.12 -0.04 1.89 1.90 1ib4A1 ILE 264 HG12 -0.31 -0.01 -0.04 -0.04 1.49 1.08 1ib4A1 ILE 264 HG13 -0.17 -0.05 -0.52 -0.04 1.21 0.43 1ib4A1 ILE 264 HG23 -0.09 -0.01 -0.17 -0.04 0.93 0.61 1ib4A1 ILE 264 HD13 -0.44 -0.00 -0.12 -0.04 0.88 0.28 1ib4A1 VAL 265 H -0.08 0.73 0.22 -0.55 8.24 8.56 1ib4A1 VAL 265 HA -0.04 0.23 0.89 -0.75 4.13 4.46 1ib4A1 VAL 265 HB -0.22 0.00 -0.24 -0.04 2.12 1.62 1ib4A1 VAL 265 HG13 -0.09 0.00 -0.09 -0.04 0.97 0.75 1ib4A1 VAL 265 HG23 -0.41 -0.00 -0.16 -0.04 0.95 0.33 1ib4A1 VAL 266 H 0.03 0.56 0.26 -0.55 8.24 8.55 1ib4A1 VAL 266 HA -0.04 0.25 0.96 -0.75 4.13 4.55 1ib4A1 VAL 266 HB 0.26 -0.07 0.17 -0.04 2.12 2.44 1ib4A1 VAL 266 HG13 0.21 0.01 -0.18 -0.04 0.97 0.97 1ib4A1 VAL 266 HG23 0.05 -0.01 -0.17 -0.04 0.95 0.78 1ib4A1 GLN 267 H -0.01 0.67 0.30 -0.55 8.47 8.88 1ib4A1 GLN 267 HA 0.03 0.23 1.18 -0.75 4.36 5.04 1ib4A1 GLN 267 HB2 0.10 -0.02 0.14 -0.04 2.15 2.32 1ib4A1 GLN 267 HB3 0.04 -0.05 -0.03 -0.04 2.02 1.94 1ib4A1 GLN 267 HG2 -0.06 0.07 -0.15 -0.04 2.40 2.21 1ib4A1 GLN 267 HG3 -0.07 -0.10 -0.51 -0.04 2.39 1.68 1ib4A1 GLN 267 HE21 -0.08 0.00 -0.09 -0.04 6.97 6.75 1ib4A1 GLN 267 HE22 -0.11 0.05 -0.10 -0.04 7.69 7.49 1ib4A1 GLN 268 H 0.04 0.80 0.29 -0.55 8.47 9.05 1ib4A1 GLN 268 HA 0.04 0.12 0.79 -0.75 4.36 4.56 1ib4A1 GLN 268 HB2 0.03 0.10 0.19 -0.04 2.15 2.44 1ib4A1 GLN 268 HB3 0.03 0.11 0.19 -0.04 2.02 2.30 1ib4A1 GLN 268 HG2 0.04 0.06 0.01 -0.04 2.40 2.47 1ib4A1 GLN 268 HG3 0.07 -0.06 -0.10 -0.04 2.39 2.26 1ib4A1 GLN 268 HE21 0.06 0.17 0.03 -0.04 6.97 7.18 1ib4A1 GLN 268 HE22 0.06 0.24 0.05 -0.04 7.69 8.00 1ib4A1 ASN 269 H 0.04 -0.00 -0.30 -0.55 8.53 7.72 1ib4A1 ASN 269 HA 0.02 0.16 0.81 -0.75 4.76 5.00 1ib4A1 ASN 269 HB2 -0.01 0.18 0.02 -0.04 2.88 3.03 1ib4A1 ASN 269 HB3 0.00 -0.04 -0.20 -0.04 2.79 2.51 1ib4A1 ASN 269 HD21 -0.01 -0.04 0.02 -0.04 7.03 6.95 1ib4A1 ASN 269 HD22 -0.01 0.67 0.04 -0.04 7.74 8.40 1ib4A1 TYR 270 H 0.14 0.37 -0.25 -0.55 8.29 8.00 1ib4A1 TYR 270 HA -0.03 -0.04 0.38 -0.75 4.56 4.11 1ib4A1 TYR 270 HB2 -0.03 0.02 0.06 -0.04 3.06 3.08 1ib4A1 TYR 270 HB3 -0.02 0.11 -0.34 -0.04 2.98 2.70 1ib4A1 TYR 270 HD2 -0.03 0.01 -0.20 -0.04 7.15 6.89 1ib4A1 TYR 270 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 1ib4A1 GLY 271 H -0.70 0.09 0.10 -0.55 8.43 7.38 1ib4A1 GLY 271 HA2 -0.29 0.01 0.31 -0.51 4.01 3.54 1ib4A1 GLY 271 HA3 -0.08 0.19 0.62 -0.51 4.01 4.23 1ib4A1 ASP 272 H -0.11 0.51 -0.42 -0.55 8.40 7.83 1ib4A1 ASP 272 HA -0.08 0.03 0.42 -0.75 4.63 4.24 1ib4A1 ASP 272 HB2 -0.04 0.17 -0.04 -0.04 2.71 2.76 1ib4A1 ASP 272 HB3 -0.03 0.04 0.06 -0.04 2.70 2.72 1ib4A1 THR 273 H -0.09 0.14 0.05 -0.55 8.28 7.82 1ib4A1 THR 273 HA -0.04 0.22 0.41 -0.75 4.39 4.23 1ib4A1 THR 273 HB -0.03 0.04 0.10 -0.04 4.32 4.38 1ib4A1 THR 273 HG23 -0.09 -0.03 -0.07 -0.04 1.22 0.99 1ib4A1 SER 274 H -0.04 -0.01 -0.51 -0.55 8.46 7.37 1ib4A1 SER 274 HA -0.01 0.18 0.75 -0.75 4.49 4.65 1ib4A1 SER 274 HB2 -0.01 0.02 0.10 -0.04 3.95 4.01 1ib4A1 SER 274 HB3 -0.02 -0.05 0.02 -0.04 3.93 3.84 1ib4A1 SER 275 H -0.02 0.44 -0.27 -0.55 8.46 8.06 1ib4A1 SER 275 HA -0.01 0.15 0.96 -0.75 4.49 4.84 1ib4A1 SER 275 HB2 -0.02 0.12 0.06 -0.04 3.95 4.07 1ib4A1 SER 275 HB3 -0.01 0.05 -0.00 -0.04 3.93 3.93 1ib4A1 THR 276 H -0.01 0.07 0.09 -0.55 8.28 7.88 1ib4A1 THR 276 HA -0.01 0.08 0.42 -0.75 4.39 4.13 1ib4A1 THR 276 HB -0.01 -0.04 0.02 -0.04 4.32 4.25 1ib4A1 THR 276 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 1ib4A1 PRO 277 HA 0.01 0.07 0.33 -0.51 4.44 4.34 1ib4A1 PRO 277 HB2 0.01 0.00 -0.37 -0.04 2.28 1.88 1ib4A1 PRO 277 HB3 0.01 -0.13 -0.23 -0.04 2.02 1.63 1ib4A1 PRO 277 HG2 -0.01 0.18 -0.38 -0.04 2.03 1.78 1ib4A1 PRO 277 HG3 0.00 -0.05 -0.24 -0.04 2.03 1.70 1ib4A1 PRO 277 HD2 -0.01 0.04 0.15 -0.04 3.68 3.81 1ib4A1 PRO 277 HD3 -0.00 0.20 0.13 -0.04 3.65 3.94 1ib4A1 THR 278 H 0.01 0.26 0.21 -0.55 8.28 8.22 1ib4A1 THR 278 HA -0.00 0.18 0.73 -0.75 4.39 4.54 1ib4A1 THR 278 HB 0.00 -0.11 0.24 -0.04 4.32 4.41 1ib4A1 THR 278 HG23 0.00 0.06 0.03 -0.04 1.22 1.27 1ib4A1 THR 279 H 0.00 0.13 0.18 -0.55 8.28 8.04 1ib4A1 THR 279 HA 0.01 0.20 0.69 -0.75 4.39 4.53 1ib4A1 THR 279 HB -0.00 0.06 0.08 -0.04 4.32 4.42 1ib4A1 THR 279 HG23 -0.01 -0.02 -0.10 -0.04 1.22 1.06 1ib4A1 GLY 280 H 0.01 0.05 0.02 -0.55 8.43 7.96 1ib4A1 GLY 280 HA2 0.01 0.05 0.42 -0.51 4.01 3.97 1ib4A1 GLY 280 HA3 0.01 0.17 0.42 -0.51 4.01 4.10 1ib4A1 VAL 281 H 0.02 0.06 -0.44 -0.55 8.24 7.33 1ib4A1 VAL 281 HA 0.01 0.38 0.92 -0.75 4.13 4.69 1ib4A1 VAL 281 HB 0.02 -0.04 -0.00 -0.04 2.12 2.06 1ib4A1 VAL 281 HG13 0.00 -0.04 -0.33 -0.04 0.97 0.56 1ib4A1 VAL 281 HG23 0.01 0.02 -0.56 -0.04 0.95 0.38 1ib4A1 PRO 282 HA 0.05 0.28 0.54 -0.51 4.44 4.79 1ib4A1 PRO 282 HB2 0.05 -0.05 -0.07 -0.04 2.28 2.17 1ib4A1 PRO 282 HB3 0.03 0.02 0.09 -0.04 2.02 2.13 1ib4A1 PRO 282 HG2 0.03 -0.04 0.14 -0.04 2.03 2.11 1ib4A1 PRO 282 HG3 0.02 0.03 0.08 -0.04 2.03 2.11 1ib4A1 PRO 282 HD2 0.02 0.47 0.27 -0.04 3.68 4.39 1ib4A1 PRO 282 HD3 0.02 0.15 -0.26 -0.04 3.65 3.52 1ib4A1 ILE 283 H 0.14 0.63 0.40 -0.55 8.25 8.87 1ib4A1 ILE 283 HA 0.10 0.35 1.01 -0.75 4.18 4.89 1ib4A1 ILE 283 HB 0.42 -0.05 0.27 -0.04 1.89 2.49 1ib4A1 ILE 283 HG12 0.00 -0.04 -0.09 -0.04 1.49 1.32 1ib4A1 ILE 283 HG13 0.08 0.19 -0.15 -0.04 1.21 1.29 1ib4A1 ILE 283 HG23 -0.04 -0.04 -0.14 -0.04 0.93 0.67 1ib4A1 ILE 283 HD13 0.10 -0.03 -0.09 -0.04 0.88 0.81 1ib4A1 THR 284 H 0.13 0.63 0.36 -0.55 8.28 8.85 1ib4A1 THR 284 HA 0.39 0.42 1.16 -0.75 4.39 5.61 1ib4A1 THR 284 HB 0.13 -0.03 0.09 -0.04 4.32 4.48 1ib4A1 THR 284 HG23 0.10 -0.03 -0.24 -0.04 1.22 1.01 1ib4A1 ASP 285 H 0.31 0.38 0.37 -0.55 8.40 8.90 1ib4A1 ASP 285 HA 0.19 0.38 0.54 -0.75 4.63 4.98 1ib4A1 ASP 285 HB2 0.10 0.02 0.04 -0.04 2.71 2.83 1ib4A1 ASP 285 HB3 0.09 -0.21 0.38 -0.04 2.70 2.92 1ib4A1 PHE 286 H 0.23 0.18 -0.08 -0.55 8.34 8.11 1ib4A1 PHE 286 HA -0.13 0.24 0.89 -0.75 4.62 4.87 1ib4A1 PHE 286 HB2 -0.69 0.02 -0.15 -0.04 3.15 2.29 1ib4A1 PHE 286 HB3 -1.72 -0.07 0.01 -0.04 3.06 1.24 1ib4A1 PHE 286 HD2 -1.25 0.13 -0.05 -0.04 7.28 6.07 1ib4A1 PHE 286 HE2 -0.03 -0.02 -0.19 -0.04 7.38 7.11 1ib4A1 PHE 286 HZ -0.42 -0.04 -0.18 -0.04 7.32 6.64 1ib4A1 VAL 287 H 0.10 0.77 0.35 -0.55 8.24 8.92 1ib4A1 VAL 287 HA -0.01 0.39 1.22 -0.75 4.13 4.97 1ib4A1 VAL 287 HB 0.03 -0.04 0.11 -0.04 2.12 2.18 1ib4A1 VAL 287 HG13 0.02 0.00 -0.17 -0.04 0.97 0.78 1ib4A1 VAL 287 HG23 0.07 -0.02 -0.20 -0.04 0.95 0.76 1ib4A1 LEU 288 H -0.18 0.52 0.36 -0.55 8.37 8.53 1ib4A1 LEU 288 HA -0.26 0.24 1.04 -0.75 4.35 4.62 1ib4A1 LEU 288 HB2 -1.01 -0.06 0.18 -0.04 1.64 0.72 1ib4A1 LEU 288 HB3 -0.59 -0.03 0.01 -0.04 1.64 0.99 1ib4A1 LEU 288 HG -1.52 -0.01 -0.19 -0.04 1.64 -0.12 1ib4A1 LEU 288 HD13 -1.67 -0.01 -0.07 -0.04 0.93 -0.87 1ib4A1 LEU 288 HD23 -0.44 0.02 -0.01 -0.04 0.89 0.43 1ib4A1 ASP 289 H -0.08 0.65 0.25 -0.55 8.40 8.67 1ib4A1 ASP 289 HA -0.03 0.22 0.98 -0.75 4.63 5.05 1ib4A1 ASP 289 HB2 -0.00 0.03 -0.18 -0.04 2.71 2.51 1ib4A1 ASP 289 HB3 -0.00 -0.01 0.15 -0.04 2.70 2.80 1ib4A1 ASN 290 H -0.02 0.59 0.20 -0.55 8.53 8.75 1ib4A1 ASN 290 HA 0.03 0.28 0.49 -0.75 4.76 4.80 1ib4A1 ASN 290 HB2 0.02 -0.02 -0.08 -0.04 2.88 2.76 1ib4A1 ASN 290 HB3 0.04 -0.03 0.42 -0.04 2.79 3.17 1ib4A1 ASN 290 HD21 0.01 0.02 0.05 -0.04 7.03 7.07 1ib4A1 ASN 290 HD22 0.05 -0.03 0.13 -0.04 7.74 7.85 1ib4A1 VAL 291 H -0.06 0.23 0.08 -0.55 8.24 7.94 1ib4A1 VAL 291 HA -0.09 0.18 0.98 -0.75 4.13 4.45 1ib4A1 VAL 291 HB -0.23 -0.05 0.08 -0.04 2.12 1.87 1ib4A1 VAL 291 HG13 -0.21 -0.00 -0.15 -0.04 0.97 0.57 1ib4A1 VAL 291 HG23 -0.16 -0.03 -0.19 -0.04 0.95 0.53 1ib4A1 HIS 292 H -0.40 0.74 0.36 -0.55 8.41 8.56 1ib4A1 HIS 292 HA -0.06 0.19 0.85 -0.75 4.63 4.86 1ib4A1 HIS 292 HB2 -0.03 0.04 0.13 -0.04 3.26 3.37 1ib4A1 HIS 292 HB3 -0.03 -0.01 -0.18 -0.04 3.20 2.94 1ib4A1 HIS 292 HD2 -0.03 0.02 -0.23 -0.04 6.97 6.68 1ib4A1 HIS 292 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.63 1ib4A1 GLY 293 H 0.04 0.56 0.46 -0.55 8.43 8.94 1ib4A1 GLY 293 HA2 0.03 0.00 0.47 -0.51 4.01 4.01 1ib4A1 GLY 293 HA3 -0.07 0.21 1.01 -0.51 4.01 4.65 1ib4A1 SER 294 H -0.03 0.52 0.31 -0.55 8.46 8.72 1ib4A1 SER 294 HA -0.01 0.36 1.04 -0.75 4.49 5.13 1ib4A1 SER 294 HB2 -0.01 0.07 0.00 -0.04 3.95 3.97 1ib4A1 SER 294 HB3 0.00 0.06 0.03 -0.04 3.93 3.98 1ib4A1 VAL 295 H -0.02 0.69 0.33 -0.55 8.24 8.69 1ib4A1 VAL 295 HA -0.03 0.15 0.78 -0.75 4.13 4.28 1ib4A1 VAL 295 HB -0.02 -0.19 -0.27 -0.04 2.12 1.60 1ib4A1 VAL 295 HG13 -0.05 0.13 -0.47 -0.04 0.97 0.54 1ib4A1 VAL 295 HG23 -0.02 -0.02 -0.27 -0.04 0.95 0.60 1ib4A1 VAL 296 H -0.04 0.60 0.00 -0.55 8.24 8.25 1ib4A1 VAL 296 HA -0.02 0.10 0.50 -0.75 4.13 3.96 1ib4A1 VAL 296 HB -0.02 -0.08 0.09 -0.04 2.12 2.07 1ib4A1 VAL 296 HG13 -0.02 0.03 -0.20 -0.04 0.97 0.74 1ib4A1 VAL 296 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.73 1ib4A1 SER 297 H -0.02 0.09 0.15 -0.55 8.46 8.13 1ib4A1 SER 297 HA -0.02 0.41 0.36 -0.75 4.49 4.49 1ib4A1 SER 297 HB2 -0.01 0.02 0.11 -0.04 3.95 4.03 1ib4A1 SER 297 HB3 -0.01 0.00 0.17 -0.04 3.93 4.05 1ib4A1 SER 298 H -0.03 0.01 -0.21 -0.55 8.46 7.68 1ib4A1 SER 298 HA -0.04 0.14 0.68 -0.75 4.49 4.53 1ib4A1 SER 298 HB2 -0.04 0.03 0.15 -0.04 3.95 4.05 1ib4A1 SER 298 HB3 -0.03 -0.03 0.07 -0.04 3.93 3.90 1ib4A1 GLY 299 H -0.06 0.33 -0.58 -0.55 8.43 7.58 1ib4A1 GLY 299 HA2 -0.18 0.17 0.76 -0.51 4.01 4.26 1ib4A1 GLY 299 HA3 -0.11 0.01 0.09 -0.51 4.01 3.49 1ib4A1 THR 300 H -0.23 0.88 0.18 -0.55 8.28 8.56 1ib4A1 THR 300 HA -0.01 0.20 0.91 -0.75 4.39 4.74 1ib4A1 THR 300 HB 0.05 0.02 0.05 -0.04 4.32 4.39 1ib4A1 THR 300 HG23 0.14 -0.04 -0.18 -0.04 1.22 1.09 1ib4A1 ASN 301 H 0.04 0.64 0.09 -0.55 8.53 8.75 1ib4A1 ASN 301 HA 0.02 -0.05 0.27 -0.75 4.76 4.24 1ib4A1 ASN 301 HB2 0.05 0.04 0.14 -0.04 2.88 3.08 1ib4A1 ASN 301 HB3 0.03 0.01 -0.10 -0.04 2.79 2.70 1ib4A1 ASN 301 HD21 0.02 0.05 -0.07 -0.04 7.03 6.99 1ib4A1 ASN 301 HD22 0.03 0.01 -0.08 -0.04 7.74 7.67 1ib4A1 ILE 302 H 0.10 0.23 0.09 -0.55 8.25 8.12 1ib4A1 ILE 302 HA 0.12 0.28 0.95 -0.75 4.18 4.78 1ib4A1 ILE 302 HB 0.17 -0.01 0.15 -0.04 1.89 2.15 1ib4A1 ILE 302 HG12 0.05 0.04 -0.21 -0.04 1.49 1.33 1ib4A1 ILE 302 HG13 0.08 -0.11 -0.33 -0.04 1.21 0.81 1ib4A1 ILE 302 HG23 0.35 0.03 -0.13 -0.04 0.93 1.14 1ib4A1 ILE 302 HD13 0.23 -0.02 -0.04 -0.04 0.88 1.01 1ib4A1 LEU 303 H 0.10 0.68 0.28 -0.55 8.37 8.88 1ib4A1 LEU 303 HA 0.09 0.12 0.84 -0.75 4.35 4.65 1ib4A1 LEU 303 HB2 0.14 0.02 -0.06 -0.04 1.64 1.69 1ib4A1 LEU 303 HB3 -0.15 0.00 0.09 -0.04 1.64 1.54 1ib4A1 LEU 303 HG -0.06 -0.04 -0.35 -0.04 1.64 1.16 1ib4A1 LEU 303 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 1ib4A1 LEU 303 HD23 -0.16 0.01 -0.10 -0.04 0.89 0.60 1ib4A1 ILE 304 H 0.08 0.16 0.03 -0.55 8.25 7.97 1ib4A1 ILE 304 HA 0.14 0.24 1.16 -0.75 4.18 4.97 1ib4A1 ILE 304 HB 0.10 -0.07 0.03 -0.04 1.89 1.90 1ib4A1 ILE 304 HG12 0.55 0.03 -0.13 -0.04 1.49 1.90 1ib4A1 ILE 304 HG13 0.32 -0.03 -0.61 -0.04 1.21 0.85 1ib4A1 ILE 304 HG23 0.12 0.02 -0.19 -0.04 0.93 0.84 1ib4A1 ILE 304 HD13 0.31 -0.00 -0.26 -0.04 0.88 0.88 1ib4A1 SER 305 H 0.06 0.86 0.25 -0.55 8.46 9.08 1ib4A1 SER 305 HA 0.01 0.14 0.98 -0.75 4.49 4.88 1ib4A1 SER 305 HB2 0.01 -0.15 0.40 -0.04 3.95 4.17 1ib4A1 SER 305 HB3 0.01 0.06 0.15 -0.04 3.93 4.10 1ib4A1 CYS 306 H -0.01 0.54 0.06 -0.55 8.50 8.54 1ib4A1 CYS 306 HA 0.03 0.06 0.81 -0.75 4.58 4.73 1ib4A1 CYS 306 HB2 -0.10 0.24 0.03 -0.04 2.97 3.10 1ib4A1 CYS 306 HB3 -0.08 0.06 -0.02 -0.04 2.97 2.89 1ib4A1 GLY 307 H -0.00 0.11 0.02 -0.55 8.43 8.02 1ib4A1 GLY 307 HA2 -0.02 0.19 0.61 -0.51 4.01 4.28 1ib4A1 GLY 307 HA3 -0.01 0.13 0.05 -0.51 4.01 3.67 1ib4A1 SER 308 H -0.02 0.18 0.07 -0.55 8.46 8.14 1ib4A1 SER 308 HA -0.05 0.03 0.45 -0.75 4.49 4.16 1ib4A1 SER 308 HB2 -0.02 0.01 0.13 -0.04 3.95 4.02 1ib4A1 SER 308 HB3 -0.03 0.02 0.04 -0.04 3.93 3.92 1ib4A1 GLY 309 H -0.07 0.19 0.23 -0.55 8.43 8.23 1ib4A1 GLY 309 HA2 -0.06 0.02 0.35 -0.51 4.01 3.81 1ib4A1 GLY 309 HA3 -0.04 0.09 0.34 -0.51 4.01 3.89 1ib4A1 SER 310 H -0.04 0.32 -0.66 -0.55 8.46 7.53 1ib4A1 SER 310 HA -0.00 0.17 0.47 -0.75 4.49 4.37 1ib4A1 SER 310 HB2 0.02 -0.03 0.04 -0.04 3.95 3.95 1ib4A1 SER 310 HB3 -0.00 0.09 -0.00 -0.04 3.93 3.97 1ib4A1 CYS 311 H -0.10 0.16 -0.41 -0.55 8.50 7.59 1ib4A1 CYS 311 HA 0.10 0.28 0.94 -0.75 4.58 5.14 1ib4A1 CYS 311 HB2 -0.37 0.07 0.13 -0.04 2.97 2.77 1ib4A1 CYS 311 HB3 -0.79 -0.03 0.04 -0.04 2.97 2.16 1ib4A1 SER 312 H 0.10 0.57 0.28 -0.55 8.46 8.87 1ib4A1 SER 312 HA -0.32 0.05 0.68 -0.75 4.49 4.15 1ib4A1 SER 312 HB2 -0.07 -0.07 0.15 -0.04 3.95 3.92 1ib4A1 SER 312 HB3 -0.10 0.13 -0.27 -0.04 3.93 3.65 1ib4A1 ASP 313 H -0.03 0.17 0.22 -0.55 8.40 8.20 1ib4A1 ASP 313 HA 0.09 0.10 0.37 -0.75 4.63 4.44 1ib4A1 ASP 313 HB2 0.09 0.04 -0.06 -0.04 2.71 2.74 1ib4A1 ASP 313 HB3 0.19 -0.10 0.41 -0.04 2.70 3.16 1ib4A1 TRP 314 H 0.18 0.12 0.04 -0.55 7.97 7.76 1ib4A1 TRP 314 HA 0.11 0.20 0.99 -0.75 4.62 5.17 1ib4A1 TRP 314 HB2 -0.21 -0.01 -0.01 -0.04 3.23 2.96 1ib4A1 TRP 314 HB3 -0.15 0.06 -0.12 -0.04 3.23 2.97 1ib4A1 TRP 314 HD1 0.12 -0.06 -0.79 -0.04 7.22 6.44 1ib4A1 TRP 314 HE1 0.11 0.50 -0.05 -0.04 10.20 10.71 1ib4A1 TRP 314 HE3 -0.45 -0.01 -0.13 -0.04 7.59 6.96 1ib4A1 TRP 314 HZ2 0.05 0.04 -0.02 -0.04 7.44 7.47 1ib4A1 TRP 314 HZ3 0.19 -0.03 -0.12 -0.04 7.13 7.13 1ib4A1 TRP 314 HH2 0.12 -0.03 -0.09 -0.04 7.19 7.15 1ib4A1 THR 315 H 0.20 0.55 0.22 -0.55 8.28 8.71 1ib4A1 THR 315 HA 0.14 0.16 0.91 -0.75 4.39 4.85 1ib4A1 THR 315 HB 0.10 -0.03 0.14 -0.04 4.32 4.50 1ib4A1 THR 315 HG23 0.08 -0.00 -0.08 -0.04 1.22 1.17 1ib4A1 TRP 316 H 0.26 0.31 0.06 -0.55 7.97 8.05 1ib4A1 TRP 316 HA -0.09 0.18 1.10 -0.75 4.62 5.05 1ib4A1 TRP 316 HB2 0.02 0.23 0.20 -0.04 3.23 3.64 1ib4A1 TRP 316 HB3 -0.02 -0.05 0.02 -0.04 3.23 3.13 1ib4A1 TRP 316 HD1 -0.21 0.08 -0.69 -0.04 7.22 6.35 1ib4A1 TRP 316 HE1 -0.81 0.00 -0.22 -0.04 10.20 9.13 1ib4A1 TRP 316 HE3 0.03 0.04 0.05 -0.04 7.59 7.66 1ib4A1 TRP 316 HZ2 0.22 -0.00 -0.14 -0.04 7.44 7.48 1ib4A1 TRP 316 HZ3 0.06 0.26 0.09 -0.04 7.13 7.50 1ib4A1 TRP 316 HH2 0.15 0.00 -0.11 -0.04 7.19 7.20 1ib4A1 THR 317 H 0.05 0.82 0.33 -0.55 8.28 8.93 1ib4A1 THR 317 HA 0.08 0.15 0.95 -0.75 4.39 4.81 1ib4A1 THR 317 HB 0.03 0.06 0.18 -0.04 4.32 4.56 1ib4A1 THR 317 HG23 0.02 -0.02 -0.11 -0.04 1.22 1.08 1ib4A1 ASP 318 H 0.04 0.20 0.18 -0.55 8.40 8.27 1ib4A1 ASP 318 HA 0.02 0.08 0.34 -0.75 4.63 4.32 1ib4A1 ASP 318 HB2 0.00 -0.02 -0.19 -0.04 2.71 2.46 1ib4A1 ASP 318 HB3 0.00 0.01 0.28 -0.04 2.70 2.95 1ib4A1 VAL 319 H 0.04 0.13 -0.18 -0.55 8.24 7.68 1ib4A1 VAL 319 HA -0.07 0.23 1.03 -0.75 4.13 4.57 1ib4A1 VAL 319 HB 0.03 0.00 0.05 -0.04 2.12 2.16 1ib4A1 VAL 319 HG13 -0.20 -0.01 -0.17 -0.04 0.97 0.55 1ib4A1 VAL 319 HG23 -0.35 -0.01 -0.18 -0.04 0.95 0.36 1ib4A1 SER 320 H 0.00 0.70 0.24 -0.55 8.46 8.86 1ib4A1 SER 320 HA 0.02 0.18 1.00 -0.75 4.49 4.93 1ib4A1 SER 320 HB2 0.02 -0.01 -0.23 -0.04 3.95 3.69 1ib4A1 SER 320 HB3 0.04 -0.01 0.14 -0.04 3.93 4.06 1ib4A1 VAL 321 H 0.01 0.24 0.03 -0.55 8.24 7.97 1ib4A1 VAL 321 HA -0.01 0.29 1.00 -0.75 4.13 4.65 1ib4A1 VAL 321 HB -0.02 -0.01 -0.02 -0.04 2.12 2.02 1ib4A1 VAL 321 HG13 -0.03 -0.00 -0.21 -0.04 0.97 0.69 1ib4A1 VAL 321 HG23 -0.09 -0.01 -0.31 -0.04 0.95 0.50 1ib4A1 SER 322 H -0.00 0.52 0.38 -0.55 8.46 8.81 1ib4A1 SER 322 HA 0.01 0.15 0.79 -0.75 4.49 4.69 1ib4A1 SER 322 HB2 0.01 -0.04 0.11 -0.04 3.95 3.99 1ib4A1 SER 322 HB3 0.01 0.08 -0.26 -0.04 3.93 3.73 1ib4A1 GLY 323 H 0.00 0.25 0.12 -0.55 8.43 8.25 1ib4A1 GLY 323 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.86 1ib4A1 GLY 323 HA3 -0.01 0.22 0.90 -0.51 4.01 4.61 1ib4A1 GLY 324 H -0.00 -0.08 -0.37 -0.55 8.43 7.43 1ib4A1 GLY 324 HA2 -0.02 0.30 0.56 -0.51 4.01 4.34 1ib4A1 GLY 324 HA3 -0.02 -0.06 -0.08 -0.51 4.01 3.34 1ib4A1 LYS 325 H -0.02 0.64 0.23 -0.55 8.42 8.72 1ib4A1 LYS 325 HA 0.01 0.07 0.63 -0.75 4.32 4.27 1ib4A1 LYS 325 HB2 0.00 -0.05 -0.00 -0.04 1.87 1.78 1ib4A1 LYS 325 HB3 0.01 -0.02 0.10 -0.04 1.79 1.83 1ib4A1 LYS 325 HG2 -0.01 -0.02 0.08 -0.04 1.46 1.47 1ib4A1 LYS 325 HG3 -0.02 0.27 0.17 -0.04 1.46 1.84 1ib4A1 LYS 325 HD2 -0.00 -0.07 0.02 -0.04 1.69 1.60 1ib4A1 LYS 325 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1ib4A1 LYS 325 HE2 -0.02 -0.07 -0.03 -0.04 2.99 2.84 1ib4A1 LYS 325 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.94 1ib4A1 THR 326 H 0.02 0.17 0.18 -0.55 8.28 8.11 1ib4A1 THR 326 HA 0.05 0.08 0.95 -0.75 4.39 4.72 1ib4A1 THR 326 HB 0.04 0.11 0.06 -0.04 4.32 4.48 1ib4A1 THR 326 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 1ib4A1 SER 327 H 0.07 0.21 0.18 -0.55 8.46 8.38 1ib4A1 SER 327 HA 0.05 0.06 0.48 -0.75 4.49 4.32 1ib4A1 SER 327 HB2 0.10 0.08 0.11 -0.04 3.95 4.19 1ib4A1 SER 327 HB3 0.07 0.08 0.20 -0.04 3.93 4.24 1ib4A1 SER 328 H 0.03 0.18 0.22 -0.55 8.46 8.34 1ib4A1 SER 328 HA 0.02 0.18 0.84 -0.75 4.49 4.77 1ib4A1 SER 328 HB2 0.01 0.02 0.19 -0.04 3.95 4.12 1ib4A1 SER 328 HB3 0.01 0.05 0.11 -0.04 3.93 4.06 1ib4A1 LYS 329 H 0.03 -0.02 -0.11 -0.55 8.42 7.77 1ib4A1 LYS 329 HA 0.01 0.29 0.82 -0.75 4.32 4.69 1ib4A1 LYS 329 HB2 0.03 -0.04 0.05 -0.04 1.87 1.88 1ib4A1 LYS 329 HB3 0.02 0.06 0.14 -0.04 1.79 1.97 1ib4A1 LYS 329 HG2 0.01 0.08 -0.07 -0.04 1.46 1.45 1ib4A1 LYS 329 HG3 0.02 -0.17 -0.11 -0.04 1.46 1.16 1ib4A1 LYS 329 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 1ib4A1 LYS 329 HD3 0.02 0.05 -0.01 -0.04 1.68 1.70 1ib4A1 LYS 329 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 1ib4A1 LYS 329 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 1ib4A1 CYS 330 H 0.02 0.08 -0.27 -0.55 8.50 7.79 1ib4A1 CYS 330 HA 0.02 0.19 0.76 -0.75 4.58 4.80 1ib4A1 CYS 330 HB2 0.01 -0.00 0.02 -0.04 2.97 2.96 1ib4A1 CYS 330 HB3 0.02 0.08 0.10 -0.04 2.97 3.13 1ib4A1 THR 331 H -0.01 0.66 0.43 -0.55 8.28 8.81 1ib4A1 THR 331 HA -0.03 0.11 0.91 -0.75 4.39 4.63 1ib4A1 THR 331 HB -0.03 -0.03 0.05 -0.04 4.32 4.27 1ib4A1 THR 331 HG23 -0.01 0.04 -0.21 -0.04 1.22 1.00 1ib4A1 ASN 332 H -0.06 0.15 0.10 -0.55 8.53 8.18 1ib4A1 ASN 332 HA -0.10 0.02 0.25 -0.75 4.76 4.18 1ib4A1 ASN 332 HB2 -0.09 0.19 -0.34 -0.04 2.88 2.60 1ib4A1 ASN 332 HB3 -0.11 -0.07 0.03 -0.04 2.79 2.60 1ib4A1 ASN 332 HD21 -0.03 -0.05 -0.13 -0.04 7.03 6.78 1ib4A1 ASN 332 HD22 -0.04 0.58 -0.35 -0.04 7.74 7.89 1ib4A1 VAL 333 H -0.12 0.01 -0.23 -0.55 8.24 7.35 1ib4A1 VAL 333 HA -0.31 0.10 0.31 -0.75 4.13 3.48 1ib4A1 VAL 333 HB -0.14 -0.03 -0.01 -0.04 2.12 1.90 1ib4A1 VAL 333 HG13 -0.24 0.04 -0.35 -0.04 0.97 0.38 1ib4A1 VAL 333 HG23 -0.06 -0.03 -0.21 -0.04 0.95 0.61 1ib4A1 PRO 334 HA -0.37 0.04 0.48 -0.51 4.44 4.09 1ib4A1 PRO 334 HB2 -0.67 -0.01 -0.06 -0.04 2.28 1.50 1ib4A1 PRO 334 HB3 -0.66 -0.10 0.07 -0.04 2.02 1.29 1ib4A1 PRO 334 HG2 -3.48 -0.03 -0.07 -0.04 2.03 -1.59 1ib4A1 PRO 334 HG3 -1.33 0.18 -0.17 -0.04 2.03 0.67 1ib4A1 PRO 334 HD2 -0.98 -0.01 0.10 -0.04 3.68 2.75 1ib4A1 PRO 334 HD3 -0.77 0.33 0.24 -0.04 3.65 3.42 1ib4A1 SER 335 H -0.20 0.06 0.23 -0.55 8.46 8.01 1ib4A1 SER 335 HA -0.15 0.13 0.52 -0.75 4.49 4.24 1ib4A1 SER 335 HB2 -0.08 0.02 0.15 -0.04 3.95 4.00 1ib4A1 SER 335 HB3 -0.10 -0.00 0.21 -0.04 3.93 3.99 1ib4A1 GLY 336 H -0.10 0.17 0.19 -0.55 8.43 8.14 1ib4A1 GLY 336 HA2 -0.04 -0.03 0.44 -0.51 4.01 3.87 1ib4A1 GLY 336 HA3 -0.06 0.21 0.90 -0.51 4.01 4.56 1ib4A1 ALA 337 H -0.30 0.39 -0.40 -0.55 8.40 7.53 1ib4A1 ALA 337 HA -0.58 0.13 0.80 -0.75 4.34 3.94 1ib4A1 ALA 337 HB3 -1.37 0.01 -0.07 -0.04 1.41 -0.06 1ib4A1 SER 338 H -0.33 0.28 0.14 -0.55 8.46 8.00 1ib4A1 SER 338 HA -0.08 0.12 0.50 -0.75 4.49 4.27 1ib4A1 SER 338 HB2 -0.02 0.16 -0.14 -0.04 3.95 3.91 1ib4A1 SER 338 HB3 0.08 -0.00 -0.17 -0.04 3.93 3.80 1ib4A1 CYS 339 H 0.04 0.20 0.03 -0.55 8.50 8.22 1ib4A1 CYS 339 HA 0.19 0.22 0.78 -0.75 4.58 5.02 1ib4A1 CYS 339 HB2 0.06 0.06 0.11 -0.04 2.97 3.16 1ib4A1 CYS 339 HB3 0.09 0.06 0.15 -0.04 2.97 3.23