============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 6 0.840 8.281 26.126 27.786 -99.200 -91.000 PHE 18 1.000 29.786 10.909 46.296 -99.200 -91.000 TYR 21 0.840 32.792 12.281 36.900 -99.200 -91.000 HIS 33 0.900 24.186 22.450 36.961 -99.200 -91.000 PHE 42 1.000 23.041 17.301 20.942 -99.200 -91.000 TYR 43 0.840 15.467 17.147 22.641 -99.200 -91.000 TRP 58 1.040 20.583 8.081 44.633 -99.200 -91.000 TRP6 58 1.020 19.724 6.536 43.101 -99.200 -91.000 PHE 63 1.000 18.058 5.966 48.872 -99.200 -91.000 PHE 77 1.000 15.950 6.650 37.190 -99.200 -91.000 TRP 80 1.040 14.065 5.690 43.888 -99.200 -91.000 TRP6 80 1.020 14.711 7.726 42.884 -99.200 -91.000 TRP 88 1.040 9.442 14.548 48.013 -99.200 -91.000 TRP6 88 1.020 8.978 16.458 49.306 -99.200 -91.000 HIS 91 0.900 9.904 14.294 38.357 -99.200 -91.000 PHE 102 1.000 23.724 0.333 31.555 -99.200 -91.000 TYR 111 0.840 10.164 1.845 30.439 -99.200 -91.000 HIS 128 0.900 28.748 7.293 26.021 -99.200 -91.000 HIS 141 0.900 19.435 7.144 20.726 -99.200 -91.000 HIS 145 0.900 14.740 5.339 21.448 -99.200 -91.000 HIS 151 0.900 17.271 3.044 17.599 -99.200 -91.000 TYR 175 0.840 27.247 13.240 17.659 -99.200 -91.000 PHE 177 1.000 17.065 15.092 18.496 -99.200 -91.000 TYR 184 0.840 9.651 7.827 13.492 -99.200 -91.000 TYR 185 0.840 8.364 16.640 19.870 -99.200 -91.000 PHE 188 1.000 4.721 11.223 22.962 -99.200 -91.000 TYR 192 0.840 0.278 8.408 22.695 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1iagA1 ASN 2 HA -0.01 -0.05 0.15 -0.75 4.76 4.10 1iagA1 ASN 2 HB2 0.01 -0.01 0.06 -0.04 2.88 2.90 1iagA1 ASN 2 HB3 0.02 -0.23 0.18 -0.04 2.79 2.72 1iagA1 ASN 2 HD21 0.01 -0.06 -0.01 -0.04 7.03 6.92 1iagA1 ASN 2 HD22 0.01 0.07 -0.03 -0.04 7.74 7.74 1iagA1 LEU 3 H 0.02 0.06 0.05 -0.55 8.37 7.96 1iagA1 LEU 3 HA 0.00 0.27 1.01 -0.75 4.35 4.88 1iagA1 LEU 3 HB2 0.07 -0.07 0.04 -0.04 1.64 1.63 1iagA1 LEU 3 HB3 0.12 0.24 -0.02 -0.04 1.64 1.94 1iagA1 LEU 3 HG 0.05 -0.16 -0.08 -0.04 1.64 1.41 1iagA1 LEU 3 HD13 0.19 0.03 0.05 -0.04 0.93 1.15 1iagA1 LEU 3 HD23 -0.03 0.04 -0.12 -0.04 0.89 0.75 1iagA1 PRO 4 HA 0.01 0.00 0.56 -0.51 4.44 4.50 1iagA1 PRO 4 HB2 0.02 0.08 0.00 -0.04 2.28 2.34 1iagA1 PRO 4 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1iagA1 PRO 4 HG2 0.01 0.05 -0.04 -0.04 2.03 2.02 1iagA1 PRO 4 HG3 -0.01 0.02 0.03 -0.04 2.03 2.03 1iagA1 PRO 4 HD2 -0.01 0.07 0.27 -0.04 3.68 3.97 1iagA1 PRO 4 HD3 -0.01 0.24 0.18 -0.04 3.65 4.02 1iagA1 GLN 5 H 0.01 0.01 0.16 -0.55 8.47 8.10 1iagA1 GLN 5 HA -0.09 0.27 0.58 -0.75 4.36 4.38 1iagA1 GLN 5 HB2 -0.02 -0.05 0.14 -0.04 2.15 2.18 1iagA1 GLN 5 HB3 0.02 -0.07 0.17 -0.04 2.02 2.09 1iagA1 GLN 5 HG2 0.06 -0.10 -0.02 -0.04 2.40 2.30 1iagA1 GLN 5 HG3 -0.43 0.03 -0.24 -0.04 2.39 1.72 1iagA1 GLN 5 HE21 -0.19 -0.08 -0.06 -0.04 6.97 6.60 1iagA1 GLN 5 HE22 -0.40 -0.06 -0.07 -0.04 7.69 7.12 1iagA1 ARG 6 H -0.23 0.58 0.43 -0.55 8.46 8.69 1iagA1 ARG 6 HA -0.09 0.25 0.87 -0.75 4.34 4.62 1iagA1 ARG 6 HB2 0.02 -0.06 -0.02 -0.04 1.90 1.80 1iagA1 ARG 6 HB3 0.04 -0.03 0.06 -0.04 1.80 1.83 1iagA1 ARG 6 HG2 0.04 0.12 -0.65 -0.04 1.67 1.14 1iagA1 ARG 6 HG3 0.13 -0.07 -0.13 -0.04 1.67 1.55 1iagA1 ARG 6 HD2 0.09 0.05 -0.16 -0.04 3.22 3.15 1iagA1 ARG 6 HD3 0.06 0.22 0.08 -0.04 3.22 3.54 1iagA1 TYR 7 H 0.13 0.75 0.25 -0.55 8.29 8.87 1iagA1 TYR 7 HA 0.00 0.17 1.00 -0.75 4.56 4.98 1iagA1 TYR 7 HB2 0.01 0.22 -0.04 -0.04 3.06 3.21 1iagA1 TYR 7 HB3 0.01 -0.09 0.00 -0.04 2.98 2.86 1iagA1 TYR 7 HD2 0.02 0.07 -0.18 -0.04 7.15 7.01 1iagA1 TYR 7 HE2 0.02 0.00 -0.12 -0.04 6.85 6.71 1iagA1 ILE 8 H 0.05 0.56 0.25 -0.55 8.25 8.55 1iagA1 ILE 8 HA 0.04 0.23 1.01 -0.75 4.18 4.71 1iagA1 ILE 8 HB -0.08 -0.07 0.03 -0.04 1.89 1.73 1iagA1 ILE 8 HG12 -0.01 0.08 -0.21 -0.04 1.49 1.31 1iagA1 ILE 8 HG13 -0.07 -0.01 -0.33 -0.04 1.21 0.75 1iagA1 ILE 8 HG23 -0.02 -0.02 -0.29 -0.04 0.93 0.56 1iagA1 ILE 8 HD13 -0.20 -0.00 -0.17 -0.04 0.88 0.47 1iagA1 GLU 9 H 0.05 0.25 0.09 -0.55 8.60 8.44 1iagA1 GLU 9 HA 0.05 0.17 0.83 -0.75 4.29 4.58 1iagA1 GLU 9 HB2 0.06 -0.10 0.21 -0.04 2.09 2.22 1iagA1 GLU 9 HB3 0.08 0.09 0.11 -0.04 1.99 2.23 1iagA1 GLU 9 HG2 0.03 -0.03 -0.04 -0.04 2.34 2.27 1iagA1 GLU 9 HG3 0.05 0.04 -0.15 -0.04 2.34 2.24 1iagA1 LEU 10 H 0.04 0.80 0.38 -0.55 8.37 9.04 1iagA1 LEU 10 HA 0.10 0.28 0.94 -0.75 4.35 4.92 1iagA1 LEU 10 HB2 0.02 -0.01 -0.13 -0.04 1.64 1.48 1iagA1 LEU 10 HB3 0.02 0.02 -0.01 -0.04 1.64 1.63 1iagA1 LEU 10 HG 0.05 -0.01 -0.50 -0.04 1.64 1.14 1iagA1 LEU 10 HD13 0.07 0.02 -0.23 -0.04 0.93 0.75 1iagA1 LEU 10 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.64 1iagA1 VAL 11 H 0.13 0.68 0.42 -0.55 8.24 8.92 1iagA1 VAL 11 HA 0.01 0.23 1.02 -0.75 4.13 4.64 1iagA1 VAL 11 HB -0.05 0.02 0.15 -0.04 2.12 2.20 1iagA1 VAL 11 HG13 0.01 -0.03 -0.22 -0.04 0.97 0.69 1iagA1 VAL 11 HG23 -0.19 0.01 -0.17 -0.04 0.95 0.56 1iagA1 VAL 12 H 0.01 0.51 0.31 -0.55 8.24 8.52 1iagA1 VAL 12 HA 0.04 0.20 1.00 -0.75 4.13 4.62 1iagA1 VAL 12 HB -0.02 -0.06 0.10 -0.04 2.12 2.09 1iagA1 VAL 12 HG13 -0.04 -0.00 -0.09 -0.04 0.97 0.79 1iagA1 VAL 12 HG23 -0.00 0.01 -0.10 -0.04 0.95 0.82 1iagA1 VAL 13 H -0.07 0.71 0.38 -0.55 8.24 8.71 1iagA1 VAL 13 HA -0.25 0.25 1.00 -0.75 4.13 4.39 1iagA1 VAL 13 HB -0.32 -0.07 0.08 -0.04 2.12 1.77 1iagA1 VAL 13 HG13 -1.42 -0.03 -0.16 -0.04 0.97 -0.67 1iagA1 VAL 13 HG23 0.26 0.02 -0.20 -0.04 0.95 0.99 1iagA1 ALA 14 H -0.36 0.63 0.35 -0.55 8.40 8.47 1iagA1 ALA 14 HA -0.19 0.27 1.03 -0.75 4.34 4.69 1iagA1 ALA 14 HB3 -0.08 -0.01 0.06 -0.04 1.41 1.34 1iagA1 ASP 15 H -0.11 0.44 0.29 -0.55 8.40 8.47 1iagA1 ASP 15 HA 0.08 0.19 0.63 -0.75 4.63 4.77 1iagA1 ASP 15 HB2 0.26 -0.07 0.23 -0.04 2.71 3.09 1iagA1 ASP 15 HB3 0.02 0.12 0.07 -0.04 2.70 2.87 1iagA1 ARG 16 H 0.23 0.13 0.19 -0.55 8.46 8.46 1iagA1 ARG 16 HA 0.23 0.26 0.44 -0.75 4.34 4.52 1iagA1 ARG 16 HB2 0.12 -0.12 0.14 -0.04 1.90 1.99 1iagA1 ARG 16 HB3 0.11 0.04 -0.04 -0.04 1.80 1.86 1iagA1 ARG 16 HG2 0.15 0.04 0.03 -0.04 1.67 1.85 1iagA1 ARG 16 HG3 0.12 0.07 -0.21 -0.04 1.67 1.61 1iagA1 ARG 16 HD2 0.01 0.31 -0.55 -0.04 3.22 2.95 1iagA1 ARG 16 HD3 0.01 -0.20 -0.08 -0.04 3.22 2.91 1iagA1 ARG 17 H 0.08 0.02 -0.08 -0.55 8.46 7.93 1iagA1 ARG 17 HA 0.04 0.18 0.52 -0.75 4.34 4.33 1iagA1 ARG 17 HB2 0.01 -0.25 0.08 -0.04 1.90 1.70 1iagA1 ARG 17 HB3 -0.01 0.15 -0.07 -0.04 1.80 1.83 1iagA1 ARG 17 HG2 -0.00 0.13 -0.01 -0.04 1.67 1.74 1iagA1 ARG 17 HG3 0.03 -0.05 0.02 -0.04 1.67 1.63 1iagA1 ARG 17 HD2 -0.02 -0.12 -0.01 -0.04 3.22 3.04 1iagA1 ARG 17 HD3 -0.05 0.07 -0.22 -0.04 3.22 2.98 1iagA1 VAL 18 H 0.07 0.02 -0.27 -0.55 8.24 7.51 1iagA1 VAL 18 HA 0.13 0.12 0.33 -0.75 4.13 3.95 1iagA1 VAL 18 HB 0.06 0.06 0.02 -0.04 2.12 2.22 1iagA1 VAL 18 HG13 0.11 0.02 -0.22 -0.04 0.97 0.84 1iagA1 VAL 18 HG23 0.04 -0.03 -0.18 -0.04 0.95 0.73 1iagA1 PHE 19 H 0.24 0.33 -0.28 -0.55 8.34 8.08 1iagA1 PHE 19 HA 0.07 0.01 0.23 -0.75 4.62 4.18 1iagA1 PHE 19 HB2 0.07 0.01 -0.12 -0.04 3.15 3.06 1iagA1 PHE 19 HB3 0.06 0.14 0.13 -0.04 3.06 3.35 1iagA1 PHE 19 HD2 0.04 0.01 -0.11 -0.04 7.28 7.18 1iagA1 PHE 19 HE2 0.03 0.02 -0.09 -0.04 7.38 7.30 1iagA1 PHE 19 HZ 0.03 0.07 0.02 -0.04 7.32 7.41 1iagA1 MET 20 H 0.11 0.57 -0.10 -0.55 8.47 8.49 1iagA1 MET 20 HA -0.20 0.01 0.29 -0.75 4.52 3.86 1iagA1 MET 20 HB2 -0.01 0.03 0.09 -0.04 2.15 2.21 1iagA1 MET 20 HB3 -0.04 -0.01 0.03 -0.04 2.03 1.97 1iagA1 MET 20 HG2 0.12 0.28 0.13 -0.04 2.63 3.12 1iagA1 MET 20 HG3 0.04 -0.05 0.01 -0.04 2.56 2.53 1iagA1 MET 20 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.06 1iagA1 LYS 21 H -0.03 0.49 -0.19 -0.55 8.42 8.14 1iagA1 LYS 21 HA -0.16 0.03 0.41 -0.75 4.32 3.85 1iagA1 LYS 21 HB2 -0.11 -0.02 0.11 -0.04 1.87 1.80 1iagA1 LYS 21 HB3 -0.09 0.03 0.14 -0.04 1.79 1.84 1iagA1 LYS 21 HG2 -0.79 0.01 -0.24 -0.04 1.46 0.40 1iagA1 LYS 21 HG3 -0.29 -0.02 0.04 -0.04 1.46 1.15 1iagA1 LYS 21 HD2 -0.11 -0.01 -0.02 -0.04 1.69 1.51 1iagA1 LYS 21 HD3 -0.06 -0.07 -0.06 -0.04 1.68 1.46 1iagA1 LYS 21 HE2 -0.25 -0.02 -0.09 -0.04 2.99 2.60 1iagA1 LYS 21 HE3 -0.19 -0.02 -0.05 -0.04 2.99 2.69 1iagA1 TYR 22 H 0.02 0.44 -0.41 -0.55 8.29 7.79 1iagA1 TYR 22 HA -0.07 0.20 0.85 -0.75 4.56 4.78 1iagA1 TYR 22 HB2 -0.07 0.08 0.09 -0.04 3.06 3.12 1iagA1 TYR 22 HB3 -0.06 -0.09 0.19 -0.04 2.98 2.98 1iagA1 TYR 22 HD2 -0.04 0.17 -0.01 -0.04 7.15 7.23 1iagA1 TYR 22 HE2 -0.04 -0.03 -0.06 -0.04 6.85 6.68 1iagA1 ASN 23 H -0.13 0.40 -0.62 -0.55 8.53 7.63 1iagA1 ASN 23 HA -0.13 0.12 0.30 -0.75 4.76 4.30 1iagA1 ASN 23 HB2 -0.07 0.01 -0.12 -0.04 2.88 2.67 1iagA1 ASN 23 HB3 -0.05 0.02 0.00 -0.04 2.79 2.72 1iagA1 ASN 23 HD21 -0.04 -0.01 0.03 -0.04 7.03 6.97 1iagA1 ASN 23 HD22 -0.04 -0.02 0.02 -0.04 7.74 7.66 1iagA1 SER 24 H -0.41 0.50 -0.15 -0.55 8.46 7.86 1iagA1 SER 24 HA -1.86 -0.01 0.15 -0.75 4.49 2.02 1iagA1 SER 24 HB2 -0.21 0.25 -0.08 -0.04 3.95 3.87 1iagA1 SER 24 HB3 -0.26 -0.06 0.18 -0.04 3.93 3.75 1iagA1 ASP 25 H -0.15 0.44 -0.44 -0.55 8.40 7.70 1iagA1 ASP 25 HA -0.00 0.11 0.86 -0.75 4.63 4.85 1iagA1 ASP 25 HB2 -0.03 0.19 0.02 -0.04 2.71 2.84 1iagA1 ASP 25 HB3 0.00 0.06 0.24 -0.04 2.70 2.96 1iagA1 LEU 26 H 0.10 0.32 0.11 -0.55 8.37 8.35 1iagA1 LEU 26 HA 0.11 0.06 0.37 -0.75 4.35 4.14 1iagA1 LEU 26 HB2 0.08 0.02 0.17 -0.04 1.64 1.87 1iagA1 LEU 26 HB3 0.04 0.04 -0.10 -0.04 1.64 1.58 1iagA1 LEU 26 HG 0.11 0.06 0.03 -0.04 1.64 1.81 1iagA1 LEU 26 HD13 0.04 0.01 -0.01 -0.04 0.93 0.92 1iagA1 LEU 26 HD23 0.24 0.00 -0.06 -0.04 0.89 1.03 1iagA1 ASN 27 H 0.01 0.14 -0.09 -0.55 8.53 8.04 1iagA1 ASN 27 HA -0.04 0.09 0.42 -0.75 4.76 4.47 1iagA1 ASN 27 HB2 -0.01 0.00 0.04 -0.04 2.88 2.86 1iagA1 ASN 27 HB3 -0.03 0.06 0.00 -0.04 2.79 2.77 1iagA1 ASN 27 HD21 -0.01 0.05 0.00 -0.04 7.03 7.03 1iagA1 ASN 27 HD22 -0.03 0.01 0.02 -0.04 7.74 7.69 1iagA1 ILE 28 H -0.01 0.11 -0.28 -0.55 8.25 7.51 1iagA1 ILE 28 HA -0.04 0.05 0.44 -0.75 4.18 3.88 1iagA1 ILE 28 HB 0.01 0.21 0.16 -0.04 1.89 2.23 1iagA1 ILE 28 HG12 0.00 -0.10 0.05 -0.04 1.49 1.40 1iagA1 ILE 28 HG13 0.03 0.09 0.04 -0.04 1.21 1.32 1iagA1 ILE 28 HG23 0.06 -0.00 -0.06 -0.04 0.93 0.88 1iagA1 ILE 28 HD13 -0.00 -0.00 -0.01 -0.04 0.88 0.82 1iagA1 ILE 29 H -0.05 0.49 -0.12 -0.55 8.25 8.01 1iagA1 ILE 29 HA -0.31 0.01 0.37 -0.75 4.18 3.50 1iagA1 ILE 29 HB -0.01 0.07 0.10 -0.04 1.89 2.00 1iagA1 ILE 29 HG12 -0.21 -0.03 -0.07 -0.04 1.49 1.14 1iagA1 ILE 29 HG13 -0.05 0.14 0.06 -0.04 1.21 1.32 1iagA1 ILE 29 HG23 -0.08 -0.02 -0.19 -0.04 0.93 0.59 1iagA1 ILE 29 HD13 0.15 -0.02 -0.20 -0.04 0.88 0.77 1iagA1 ARG 30 H -0.06 0.78 0.00 -0.55 8.46 8.63 1iagA1 ARG 30 HA 0.00 -0.00 0.44 -0.75 4.34 4.02 1iagA1 ARG 30 HB2 -0.12 0.05 0.13 -0.04 1.90 1.92 1iagA1 ARG 30 HB3 -0.26 -0.01 -0.01 -0.04 1.80 1.48 1iagA1 ARG 30 HG2 0.02 -0.05 0.00 -0.04 1.67 1.61 1iagA1 ARG 30 HG3 -0.01 0.11 0.02 -0.04 1.67 1.75 1iagA1 ARG 30 HD2 0.04 0.01 -0.01 -0.04 3.22 3.22 1iagA1 ARG 30 HD3 0.01 -0.00 -0.02 -0.04 3.22 3.17 1iagA1 THR 31 H -0.13 0.54 -0.22 -0.55 8.28 7.92 1iagA1 THR 31 HA -0.20 0.01 0.41 -0.75 4.39 3.85 1iagA1 THR 31 HB -0.08 0.17 0.18 -0.04 4.32 4.54 1iagA1 THR 31 HG23 -0.05 -0.02 -0.17 -0.04 1.22 0.93 1iagA1 ARG 32 H -0.11 0.53 -0.11 -0.55 8.46 8.22 1iagA1 ARG 32 HA -0.05 -0.01 0.50 -0.75 4.34 4.03 1iagA1 ARG 32 HB2 -0.18 0.04 0.11 -0.04 1.90 1.83 1iagA1 ARG 32 HB3 -0.22 0.15 0.15 -0.04 1.80 1.84 1iagA1 ARG 32 HG2 -0.13 -0.02 -0.23 -0.04 1.67 1.25 1iagA1 ARG 32 HG3 -0.08 -0.09 0.03 -0.04 1.67 1.49 1iagA1 ARG 32 HD2 -0.31 0.03 -0.03 -0.04 3.22 2.88 1iagA1 ARG 32 HD3 -0.26 -0.03 -0.06 -0.04 3.22 2.83 1iagA1 VAL 33 H -0.02 0.57 -0.15 -0.55 8.24 8.09 1iagA1 VAL 33 HA -0.01 -0.01 0.40 -0.75 4.13 3.75 1iagA1 VAL 33 HB 0.12 0.12 0.13 -0.04 2.12 2.44 1iagA1 VAL 33 HG13 -0.00 -0.02 -0.10 -0.04 0.97 0.81 1iagA1 VAL 33 HG23 -0.05 0.03 -0.04 -0.04 0.95 0.85 1iagA1 HIS 34 H 0.24 0.55 -0.18 -0.55 8.41 8.47 1iagA1 HIS 34 HA -0.02 0.02 0.36 -0.75 4.63 4.23 1iagA1 HIS 34 HB2 -0.03 0.12 0.17 -0.04 3.26 3.49 1iagA1 HIS 34 HB3 -0.02 -0.04 0.03 -0.04 3.20 3.13 1iagA1 HIS 34 HD2 -0.01 -0.01 -0.01 -0.04 6.97 6.90 1iagA1 HIS 34 HE1 -0.01 -0.05 -0.02 -0.04 7.75 7.62 1iagA1 GLU 35 H 0.05 0.51 -0.19 -0.55 8.60 8.43 1iagA1 GLU 35 HA 0.01 0.04 0.49 -0.75 4.29 4.08 1iagA1 GLU 35 HB2 -0.01 0.11 0.23 -0.04 2.09 2.38 1iagA1 GLU 35 HB3 -0.01 -0.10 0.01 -0.04 1.99 1.84 1iagA1 GLU 35 HG2 -0.00 -0.05 0.05 -0.04 2.34 2.30 1iagA1 GLU 35 HG3 0.01 0.07 0.06 -0.04 2.34 2.44 1iagA1 ILE 36 H -0.01 0.63 -0.07 -0.55 8.25 8.26 1iagA1 ILE 36 HA -0.02 -0.03 0.42 -0.75 4.18 3.79 1iagA1 ILE 36 HB -0.01 0.14 0.15 -0.04 1.89 2.13 1iagA1 ILE 36 HG12 -0.02 0.01 0.07 -0.04 1.49 1.51 1iagA1 ILE 36 HG13 -0.03 0.11 0.10 -0.04 1.21 1.35 1iagA1 ILE 36 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.73 1iagA1 ILE 36 HD13 -0.04 -0.02 -0.11 -0.04 0.88 0.68 1iagA1 VAL 37 H -0.01 0.48 -0.36 -0.55 8.24 7.80 1iagA1 VAL 37 HA -0.00 0.01 0.36 -0.75 4.13 3.74 1iagA1 VAL 37 HB -0.06 0.11 0.08 -0.04 2.12 2.21 1iagA1 VAL 37 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.76 1iagA1 VAL 37 HG23 -0.04 0.05 -0.05 -0.04 0.95 0.87 1iagA1 ASN 38 H -0.02 0.41 -0.18 -0.55 8.53 8.19 1iagA1 ASN 38 HA -0.02 0.10 0.63 -0.75 4.76 4.72 1iagA1 ASN 38 HB2 -0.03 0.06 0.18 -0.04 2.88 3.05 1iagA1 ASN 38 HB3 -0.02 -0.04 0.05 -0.04 2.79 2.74 1iagA1 ASN 38 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.94 1iagA1 ASN 38 HD22 0.01 -0.06 0.02 -0.04 7.74 7.66 1iagA1 ILE 39 H -0.08 0.45 -0.11 -0.55 8.25 7.97 1iagA1 ILE 39 HA -0.24 0.03 0.43 -0.75 4.18 3.64 1iagA1 ILE 39 HB -0.13 0.14 0.14 -0.04 1.89 1.99 1iagA1 ILE 39 HG12 -0.13 -0.03 0.03 -0.04 1.49 1.32 1iagA1 ILE 39 HG13 -0.08 0.11 0.07 -0.04 1.21 1.27 1iagA1 ILE 39 HG23 -0.50 -0.02 -0.09 -0.04 0.93 0.28 1iagA1 ILE 39 HD13 -0.05 -0.04 -0.14 -0.04 0.88 0.61 1iagA1 ILE 40 H -0.06 0.44 -0.27 -0.55 8.25 7.82 1iagA1 ILE 40 HA 0.19 -0.00 0.36 -0.75 4.18 3.98 1iagA1 ILE 40 HB 0.06 0.10 0.13 -0.04 1.89 2.14 1iagA1 ILE 40 HG12 0.27 -0.02 0.02 -0.04 1.49 1.72 1iagA1 ILE 40 HG13 0.09 0.10 0.08 -0.04 1.21 1.44 1iagA1 ILE 40 HG23 0.22 -0.01 -0.16 -0.04 0.93 0.94 1iagA1 ILE 40 HD13 0.09 -0.03 -0.15 -0.04 0.88 0.74 1iagA1 ASN 41 H 0.01 0.44 -0.27 -0.55 8.53 8.16 1iagA1 ASN 41 HA 0.12 0.01 0.44 -0.75 4.76 4.57 1iagA1 ASN 41 HB2 0.00 0.14 0.26 -0.04 2.88 3.25 1iagA1 ASN 41 HB3 0.02 -0.03 0.06 -0.04 2.79 2.80 1iagA1 ASN 41 HD21 0.01 0.46 0.19 -0.04 7.03 7.65 1iagA1 ASN 41 HD22 0.00 -0.06 0.09 -0.04 7.74 7.73 1iagA1 LYS 42 H -0.11 0.32 -0.54 -0.55 8.42 7.55 1iagA1 LYS 42 HA 0.01 0.06 0.60 -0.75 4.32 4.23 1iagA1 LYS 42 HB2 -0.27 0.17 0.24 -0.04 1.87 1.96 1iagA1 LYS 42 HB3 -0.08 -0.06 0.05 -0.04 1.79 1.66 1iagA1 LYS 42 HG2 -0.04 -0.05 0.04 -0.04 1.46 1.37 1iagA1 LYS 42 HG3 -0.05 0.04 -0.01 -0.04 1.46 1.40 1iagA1 LYS 42 HD2 -0.05 -0.04 -0.05 -0.04 1.69 1.51 1iagA1 LYS 42 HD3 -0.12 0.00 -0.10 -0.04 1.68 1.42 1iagA1 LYS 42 HE2 -0.05 -0.02 0.01 -0.04 2.99 2.89 1iagA1 LYS 42 HE3 -0.09 -0.06 0.00 -0.04 2.99 2.80 1iagA1 PHE 43 H -0.14 0.46 0.02 -0.55 8.34 8.13 1iagA1 PHE 43 HA -0.01 -0.01 0.40 -0.75 4.62 4.25 1iagA1 PHE 43 HB2 0.11 0.20 0.20 -0.04 3.15 3.61 1iagA1 PHE 43 HB3 -0.18 -0.11 -0.00 -0.04 3.06 2.72 1iagA1 PHE 43 HD2 -0.01 0.01 -0.03 -0.04 7.28 7.21 1iagA1 PHE 43 HE2 -0.01 -0.02 -0.24 -0.04 7.38 7.06 1iagA1 PHE 43 HZ -0.06 -0.03 -0.09 -0.04 7.32 7.10 1iagA1 TYR 44 H 0.35 0.48 -0.27 -0.55 8.29 8.30 1iagA1 TYR 44 HA 0.16 0.03 0.58 -0.75 4.56 4.58 1iagA1 TYR 44 HB2 0.08 0.10 0.01 -0.04 3.06 3.21 1iagA1 TYR 44 HB3 -0.00 0.09 0.04 -0.04 2.98 3.07 1iagA1 TYR 44 HD2 -0.00 0.07 -0.05 -0.04 7.15 7.12 1iagA1 TYR 44 HE2 -0.12 -0.02 -0.08 -0.04 6.85 6.59 1iagA1 ARG 45 H 0.15 0.37 -0.30 -0.55 8.46 8.12 1iagA1 ARG 45 HA 0.07 0.09 0.44 -0.75 4.34 4.19 1iagA1 ARG 45 HB2 0.07 0.19 0.27 -0.04 1.90 2.38 1iagA1 ARG 45 HB3 0.07 -0.03 0.08 -0.04 1.80 1.88 1iagA1 ARG 45 HG2 0.04 -0.03 0.05 -0.04 1.67 1.69 1iagA1 ARG 45 HG3 0.04 0.01 0.07 -0.04 1.67 1.75 1iagA1 ARG 45 HD2 0.03 -0.04 0.01 -0.04 3.22 3.18 1iagA1 ARG 45 HD3 0.03 -0.00 0.04 -0.04 3.22 3.25 1iagA1 SER 46 H 0.10 0.22 -0.28 -0.55 8.46 7.95 1iagA1 SER 46 HA 0.05 0.14 0.53 -0.75 4.49 4.47 1iagA1 SER 46 HB2 0.06 -0.01 0.10 -0.04 3.95 4.06 1iagA1 SER 46 HB3 0.07 -0.02 0.08 -0.04 3.93 4.02 1iagA1 LEU 47 H 0.05 0.35 -0.32 -0.55 8.37 7.91 1iagA1 LEU 47 HA 0.06 0.14 0.74 -0.75 4.35 4.54 1iagA1 LEU 47 HB2 -0.06 0.02 0.06 -0.04 1.64 1.61 1iagA1 LEU 47 HB3 -0.13 0.04 0.08 -0.04 1.64 1.59 1iagA1 LEU 47 HG -0.09 0.01 -0.02 -0.04 1.64 1.49 1iagA1 LEU 47 HD13 -0.13 -0.03 -0.17 -0.04 0.93 0.55 1iagA1 LEU 47 HD23 -0.75 -0.01 -0.08 -0.04 0.89 0.00 1iagA1 ASN 48 H 0.05 0.22 -0.39 -0.55 8.53 7.86 1iagA1 ASN 48 HA 0.02 0.05 0.25 -0.75 4.76 4.33 1iagA1 ASN 48 HB2 0.06 -0.04 -0.69 -0.04 2.88 2.17 1iagA1 ASN 48 HB3 0.04 0.22 0.01 -0.04 2.79 3.02 1iagA1 ASN 48 HD21 0.01 -0.16 -0.02 -0.04 7.03 6.81 1iagA1 ASN 48 HD22 0.02 0.65 -0.14 -0.04 7.74 8.23 1iagA1 ILE 49 H 0.06 0.23 -0.16 -0.55 8.25 7.83 1iagA1 ILE 49 HA -0.12 0.28 0.89 -0.75 4.18 4.48 1iagA1 ILE 49 HB 0.01 -0.08 -0.03 -0.04 1.89 1.75 1iagA1 ILE 49 HG12 -0.00 0.05 -0.19 -0.04 1.49 1.30 1iagA1 ILE 49 HG13 -0.01 0.11 -0.38 -0.04 1.21 0.88 1iagA1 ILE 49 HG23 -0.20 -0.04 -0.42 -0.04 0.93 0.23 1iagA1 ILE 49 HD13 -0.37 -0.02 -0.13 -0.04 0.88 0.32 1iagA1 ARG 50 H -0.20 0.71 0.25 -0.55 8.46 8.67 1iagA1 ARG 50 HA 0.01 0.10 0.76 -0.75 4.34 4.46 1iagA1 ARG 50 HB2 -0.05 0.06 0.06 -0.04 1.90 1.93 1iagA1 ARG 50 HB3 0.18 -0.03 0.14 -0.04 1.80 2.05 1iagA1 ARG 50 HG2 0.05 0.00 0.02 -0.04 1.67 1.71 1iagA1 ARG 50 HG3 0.10 -0.01 -0.02 -0.04 1.67 1.69 1iagA1 ARG 50 HD2 0.10 0.01 -0.40 -0.04 3.22 2.89 1iagA1 ARG 50 HD3 0.08 -0.04 -0.09 -0.04 3.22 3.13 1iagA1 VAL 51 H -0.00 0.18 0.06 -0.55 8.24 7.92 1iagA1 VAL 51 HA -0.02 0.16 0.88 -0.75 4.13 4.40 1iagA1 VAL 51 HB -0.03 -0.02 0.08 -0.04 2.12 2.11 1iagA1 VAL 51 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.70 1iagA1 VAL 51 HG23 -0.20 0.01 -0.18 -0.04 0.95 0.53 1iagA1 SER 52 H 0.03 0.74 0.35 -0.55 8.46 9.03 1iagA1 SER 52 HA 0.01 0.12 0.79 -0.75 4.49 4.65 1iagA1 SER 52 HB2 0.03 -0.06 0.03 -0.04 3.95 3.91 1iagA1 SER 52 HB3 0.01 0.01 -0.03 -0.04 3.93 3.89 1iagA1 LEU 53 H -0.04 0.18 0.06 -0.55 8.37 8.02 1iagA1 LEU 53 HA -0.02 0.17 0.69 -0.75 4.35 4.44 1iagA1 LEU 53 HB2 -0.11 -0.01 0.01 -0.04 1.64 1.49 1iagA1 LEU 53 HB3 -0.15 -0.00 0.15 -0.04 1.64 1.59 1iagA1 LEU 53 HG -0.06 -0.01 -0.34 -0.04 1.64 1.18 1iagA1 LEU 53 HD13 -0.04 0.02 -0.10 -0.04 0.93 0.77 1iagA1 LEU 53 HD23 -0.26 -0.02 -0.12 -0.04 0.89 0.45 1iagA1 THR 54 H 0.02 0.53 0.30 -0.55 8.28 8.57 1iagA1 THR 54 HA 0.02 0.03 0.46 -0.75 4.39 4.14 1iagA1 THR 54 HB 0.05 0.09 -0.09 -0.04 4.32 4.33 1iagA1 THR 54 HG23 0.06 0.02 -0.20 -0.04 1.22 1.06 1iagA1 ASP 55 H 0.00 0.34 0.11 -0.55 8.40 8.30 1iagA1 ASP 55 HA 0.01 0.07 0.51 -0.75 4.63 4.46 1iagA1 ASP 55 HB2 0.01 0.20 -0.24 -0.04 2.71 2.64 1iagA1 ASP 55 HB3 -0.01 -0.05 -0.13 -0.04 2.70 2.47 1iagA1 LEU 56 H 0.01 0.26 0.14 -0.55 8.37 8.24 1iagA1 LEU 56 HA -0.01 0.28 0.97 -0.75 4.35 4.83 1iagA1 LEU 56 HB2 0.03 0.01 -0.03 -0.04 1.64 1.61 1iagA1 LEU 56 HB3 0.04 -0.02 0.12 -0.04 1.64 1.74 1iagA1 LEU 56 HG -0.01 -0.03 -0.38 -0.04 1.64 1.18 1iagA1 LEU 56 HD13 -0.03 0.04 -0.10 -0.04 0.93 0.79 1iagA1 LEU 56 HD23 0.06 -0.01 -0.09 -0.04 0.89 0.82 1iagA1 GLU 57 H -0.05 0.70 0.37 -0.55 8.60 9.07 1iagA1 GLU 57 HA -0.00 0.17 0.85 -0.75 4.29 4.55 1iagA1 GLU 57 HB2 -0.10 -0.03 0.15 -0.04 2.09 2.06 1iagA1 GLU 57 HB3 -0.06 -0.04 -0.08 -0.04 1.99 1.77 1iagA1 GLU 57 HG2 0.08 0.03 -0.16 -0.04 2.34 2.24 1iagA1 GLU 57 HG3 0.28 0.01 -0.08 -0.04 2.34 2.51 1iagA1 ILE 58 H -0.02 0.29 0.14 -0.55 8.25 8.11 1iagA1 ILE 58 HA -0.16 0.17 0.87 -0.75 4.18 4.30 1iagA1 ILE 58 HB -0.01 -0.00 0.07 -0.04 1.89 1.91 1iagA1 ILE 58 HG12 -0.01 0.00 -0.10 -0.04 1.49 1.34 1iagA1 ILE 58 HG13 -0.03 -0.00 -0.50 -0.04 1.21 0.63 1iagA1 ILE 58 HG23 0.06 -0.01 -0.26 -0.04 0.93 0.68 1iagA1 ILE 58 HD13 0.05 -0.00 -0.10 -0.04 0.88 0.79 1iagA1 TRP 59 H -0.07 0.64 0.15 -0.55 7.97 8.14 1iagA1 TRP 59 HA -0.02 0.10 0.64 -0.75 4.62 4.59 1iagA1 TRP 59 HB2 -0.03 -0.16 0.15 -0.04 3.23 3.15 1iagA1 TRP 59 HB3 -0.02 0.09 -0.12 -0.04 3.23 3.13 1iagA1 TRP 59 HD1 0.07 0.08 -0.17 -0.04 7.22 7.16 1iagA1 TRP 59 HE1 0.01 0.09 -0.09 -0.04 10.20 10.17 1iagA1 TRP 59 HE3 -0.09 -0.14 0.10 -0.04 7.59 7.42 1iagA1 TRP 59 HZ2 -1.82 0.13 -0.09 -0.04 7.44 5.62 1iagA1 TRP 59 HZ3 -0.17 0.02 -0.04 -0.04 7.13 6.90 1iagA1 TRP 59 HH2 -0.69 0.10 -0.12 -0.04 7.19 6.45 1iagA1 SER 60 H -0.07 0.36 0.14 -0.55 8.46 8.34 1iagA1 SER 60 HA -1.17 0.08 0.42 -0.75 4.49 3.07 1iagA1 SER 60 HB2 -0.69 0.04 0.01 -0.04 3.95 3.28 1iagA1 SER 60 HB3 -0.88 -0.03 -0.03 -0.04 3.93 2.95 1iagA1 GLY 61 H -0.02 0.00 -0.07 -0.55 8.43 7.79 1iagA1 GLY 61 HA2 -0.04 0.17 0.65 -0.51 4.01 4.28 1iagA1 GLY 61 HA3 -0.02 0.00 0.32 -0.51 4.01 3.80 1iagA1 GLN 62 H -0.11 0.18 0.09 -0.55 8.47 8.09 1iagA1 GLN 62 HA -0.14 0.15 0.67 -0.75 4.36 4.29 1iagA1 GLN 62 HB2 -0.29 0.01 0.09 -0.04 2.15 1.91 1iagA1 GLN 62 HB3 -0.20 0.04 -0.15 -0.04 2.02 1.67 1iagA1 GLN 62 HG2 -0.44 -0.09 -0.04 -0.04 2.40 1.78 1iagA1 GLN 62 HG3 -1.05 0.12 -0.32 -0.04 2.39 1.11 1iagA1 GLN 62 HE21 -0.24 -0.01 -0.04 -0.04 6.97 6.64 1iagA1 GLN 62 HE22 -0.35 0.02 -0.03 -0.04 7.69 7.29 1iagA1 ASP 63 H -0.23 0.12 0.13 -0.55 8.40 7.88 1iagA1 ASP 63 HA -0.45 -0.00 0.65 -0.75 4.63 4.07 1iagA1 ASP 63 HB2 -0.19 0.05 0.19 -0.04 2.71 2.72 1iagA1 ASP 63 HB3 -0.21 0.15 0.16 -0.04 2.70 2.77 1iagA1 PHE 64 H -2.85 0.06 0.14 -0.55 8.34 5.14 1iagA1 PHE 64 HA -0.56 0.34 1.10 -0.75 4.62 4.75 1iagA1 PHE 64 HB2 -1.55 -0.05 0.06 -0.04 3.15 1.56 1iagA1 PHE 64 HB3 -0.39 0.05 0.12 -0.04 3.06 2.80 1iagA1 PHE 64 HD2 -0.80 -0.03 -0.02 -0.04 7.28 6.39 1iagA1 PHE 64 HE2 -0.13 -0.03 -0.02 -0.04 7.38 7.15 1iagA1 PHE 64 HZ -0.08 -0.01 -0.03 -0.04 7.32 7.15 1iagA1 ILE 65 H -0.50 0.08 -0.07 -0.55 8.25 7.21 1iagA1 ILE 65 HA -0.03 0.24 0.51 -0.75 4.18 4.14 1iagA1 ILE 65 HB 0.12 0.02 -0.06 -0.04 1.89 1.94 1iagA1 ILE 65 HG12 0.27 -0.12 -0.17 -0.04 1.49 1.43 1iagA1 ILE 65 HG13 0.12 -0.05 -0.81 -0.04 1.21 0.43 1iagA1 ILE 65 HG23 0.14 0.02 -0.25 -0.04 0.93 0.79 1iagA1 ILE 65 HD13 0.28 0.01 -0.15 -0.04 0.88 0.98 1iagA1 THR 66 H 0.02 0.21 0.02 -0.55 8.28 7.98 1iagA1 THR 66 HA -0.03 0.12 0.73 -0.75 4.39 4.45 1iagA1 THR 66 HB 0.02 -0.01 0.09 -0.04 4.32 4.37 1iagA1 THR 66 HG23 0.01 0.00 -0.20 -0.04 1.22 1.00 1iagA1 ILE 67 H 0.03 0.15 0.08 -0.55 8.25 7.96 1iagA1 ILE 67 HA 0.10 0.06 0.48 -0.75 4.18 4.08 1iagA1 ILE 67 HB 0.04 -0.01 0.13 -0.04 1.89 2.01 1iagA1 ILE 67 HG12 0.11 0.08 0.01 -0.04 1.49 1.65 1iagA1 ILE 67 HG13 0.11 -0.14 0.06 -0.04 1.21 1.20 1iagA1 ILE 67 HG23 0.06 -0.00 -0.12 -0.04 0.93 0.83 1iagA1 ILE 67 HD13 0.16 0.01 -0.10 -0.04 0.88 0.92 1iagA1 GLN 68 H 0.11 0.15 0.12 -0.55 8.47 8.31 1iagA1 GLN 68 HA 0.05 0.23 0.83 -0.75 4.36 4.73 1iagA1 GLN 68 HB2 0.08 0.04 0.03 -0.04 2.15 2.27 1iagA1 GLN 68 HB3 0.06 -0.12 0.07 -0.04 2.02 1.99 1iagA1 GLN 68 HG2 0.04 0.04 -0.17 -0.04 2.40 2.27 1iagA1 GLN 68 HG3 0.06 0.20 -0.20 -0.04 2.39 2.41 1iagA1 GLN 68 HE21 0.05 0.02 -0.04 -0.04 6.97 6.95 1iagA1 GLN 68 HE22 0.05 0.06 -0.06 -0.04 7.69 7.70 1iagA1 SER 69 H 0.06 0.19 0.11 -0.55 8.46 8.28 1iagA1 SER 69 HA 0.15 0.16 0.28 -0.75 4.49 4.33 1iagA1 SER 69 HB2 0.07 0.01 0.16 -0.04 3.95 4.16 1iagA1 SER 69 HB3 0.04 0.08 0.10 -0.04 3.93 4.10 1iagA1 SER 70 H 0.08 0.04 -0.33 -0.55 8.46 7.71 1iagA1 SER 70 HA 0.04 0.14 0.60 -0.75 4.49 4.52 1iagA1 SER 70 HB2 0.03 0.11 0.09 -0.04 3.95 4.15 1iagA1 SER 70 HB3 0.04 -0.02 0.15 -0.04 3.93 4.06 1iagA1 SER 71 H -0.06 0.31 0.19 -0.55 8.46 8.36 1iagA1 SER 71 HA -0.25 0.09 0.34 -0.75 4.49 3.91 1iagA1 SER 71 HB2 -0.67 0.03 -0.08 -0.04 3.95 3.19 1iagA1 SER 71 HB3 -1.34 0.07 0.00 -0.04 3.93 2.62 1iagA1 SER 72 H -0.08 0.10 -0.17 -0.55 8.46 7.77 1iagA1 SER 72 HA -0.11 0.15 0.46 -0.75 4.49 4.24 1iagA1 SER 72 HB2 -0.03 -0.04 0.05 -0.04 3.95 3.88 1iagA1 SER 72 HB3 -0.04 0.08 0.01 -0.04 3.93 3.95 1iagA1 ASN 73 H 0.00 0.13 -0.35 -0.55 8.53 7.76 1iagA1 ASN 73 HA 0.05 0.14 0.38 -0.75 4.76 4.56 1iagA1 ASN 73 HB2 0.05 0.06 0.09 -0.04 2.88 3.04 1iagA1 ASN 73 HB3 0.05 0.03 -0.02 -0.04 2.79 2.81 1iagA1 ASN 73 HD21 0.03 0.04 -0.01 -0.04 7.03 7.05 1iagA1 ASN 73 HD22 0.04 0.00 -0.00 -0.04 7.74 7.74 1iagA1 THR 74 H 0.05 0.45 -0.08 -0.55 8.28 8.15 1iagA1 THR 74 HA 0.12 0.07 0.40 -0.75 4.39 4.23 1iagA1 THR 74 HB 0.08 0.09 0.07 -0.04 4.32 4.52 1iagA1 THR 74 HG23 0.15 -0.01 -0.11 -0.04 1.22 1.22 1iagA1 LEU 75 H -0.00 0.57 -0.26 -0.55 8.37 8.14 1iagA1 LEU 75 HA 0.16 0.00 0.23 -0.75 4.35 3.99 1iagA1 LEU 75 HB2 -0.10 -0.00 -0.02 -0.04 1.64 1.48 1iagA1 LEU 75 HB3 -0.10 0.05 0.05 -0.04 1.64 1.60 1iagA1 LEU 75 HG -0.15 0.03 -0.32 -0.04 1.64 1.16 1iagA1 LEU 75 HD13 0.04 0.03 -0.19 -0.04 0.93 0.77 1iagA1 LEU 75 HD23 -0.66 -0.01 -0.24 -0.04 0.89 -0.07 1iagA1 ASN 76 H 0.10 0.34 -0.38 -0.55 8.53 8.04 1iagA1 ASN 76 HA 0.26 0.06 0.38 -0.75 4.76 4.71 1iagA1 ASN 76 HB2 0.11 0.13 0.15 -0.04 2.88 3.22 1iagA1 ASN 76 HB3 0.11 0.06 0.17 -0.04 2.79 3.09 1iagA1 ASN 76 HD21 0.08 -0.00 -0.02 -0.04 7.03 7.04 1iagA1 ASN 76 HD22 0.08 -0.00 -0.01 -0.04 7.74 7.76 1iagA1 SER 77 H 0.16 0.57 -0.04 -0.55 8.46 8.60 1iagA1 SER 77 HA 0.17 0.05 0.52 -0.75 4.49 4.47 1iagA1 SER 77 HB2 0.19 0.04 0.10 -0.04 3.95 4.24 1iagA1 SER 77 HB3 0.17 -0.08 0.05 -0.04 3.93 4.03 1iagA1 PHE 78 H 0.35 0.66 -0.17 -0.55 8.34 8.63 1iagA1 PHE 78 HA 0.32 -0.07 0.33 -0.75 4.62 4.45 1iagA1 PHE 78 HB2 0.16 -0.02 0.01 -0.04 3.15 3.27 1iagA1 PHE 78 HB3 0.19 0.15 0.01 -0.04 3.06 3.36 1iagA1 PHE 78 HD2 0.19 0.00 -0.08 -0.04 7.28 7.35 1iagA1 PHE 78 HE2 0.07 0.07 -0.27 -0.04 7.38 7.20 1iagA1 PHE 78 HZ 0.14 0.01 -0.31 -0.04 7.32 7.12 1iagA1 GLY 79 H 0.29 0.47 -0.28 -0.55 8.43 8.37 1iagA1 GLY 79 HA2 0.04 0.07 0.39 -0.51 4.01 4.00 1iagA1 GLY 79 HA3 0.15 0.12 0.32 -0.51 4.01 4.09 1iagA1 GLU 80 H 0.15 0.46 -0.13 -0.55 8.60 8.54 1iagA1 GLU 80 HA 0.04 0.03 0.53 -0.75 4.29 4.14 1iagA1 GLU 80 HB2 0.09 0.05 0.13 -0.04 2.09 2.32 1iagA1 GLU 80 HB3 0.15 0.06 0.18 -0.04 1.99 2.33 1iagA1 GLU 80 HG2 0.05 -0.02 0.05 -0.04 2.34 2.38 1iagA1 GLU 80 HG3 0.07 -0.03 0.01 -0.04 2.34 2.35 1iagA1 TRP 81 H 0.32 0.58 -0.13 -0.55 7.97 8.20 1iagA1 TRP 81 HA 0.05 0.01 0.32 -0.75 4.62 4.24 1iagA1 TRP 81 HB2 0.13 0.01 0.05 -0.04 3.23 3.38 1iagA1 TRP 81 HB3 0.13 0.05 0.12 -0.04 3.23 3.49 1iagA1 TRP 81 HD1 0.12 0.08 -0.01 -0.04 7.22 7.38 1iagA1 TRP 81 HE1 -0.01 0.01 -0.04 -0.04 10.20 10.11 1iagA1 TRP 81 HE3 -0.13 0.14 -0.14 -0.04 7.59 7.42 1iagA1 TRP 81 HZ2 0.19 0.01 -0.09 -0.04 7.44 7.51 1iagA1 TRP 81 HZ3 0.13 0.02 -0.12 -0.04 7.13 7.11 1iagA1 TRP 81 HH2 0.24 0.01 -0.11 -0.04 7.19 7.28 1iagA1 ARG 82 H 0.06 0.68 -0.12 -0.55 8.46 8.53 1iagA1 ARG 82 HA -0.37 -0.14 0.35 -0.75 4.34 3.43 1iagA1 ARG 82 HB2 -0.28 0.01 0.10 -0.04 1.90 1.68 1iagA1 ARG 82 HB3 -0.09 0.25 0.16 -0.04 1.80 2.08 1iagA1 ARG 82 HG2 0.02 -0.15 -0.04 -0.04 1.67 1.47 1iagA1 ARG 82 HG3 0.02 -0.10 -0.05 -0.04 1.67 1.50 1iagA1 ARG 82 HD2 0.00 -0.01 -0.13 -0.04 3.22 3.03 1iagA1 ARG 82 HD3 -0.03 0.31 -0.09 -0.04 3.22 3.38 1iagA1 GLU 83 H -0.07 0.45 -0.23 -0.55 8.60 8.20 1iagA1 GLU 83 HA -0.09 0.08 0.36 -0.75 4.29 3.89 1iagA1 GLU 83 HB2 -0.05 0.10 -0.02 -0.04 2.09 2.08 1iagA1 GLU 83 HB3 -0.04 0.03 0.10 -0.04 1.99 2.04 1iagA1 GLU 83 HG2 -0.06 0.01 -0.20 -0.04 2.34 2.05 1iagA1 GLU 83 HG3 -0.06 -0.03 -0.08 -0.04 2.34 2.13 1iagA1 ARG 84 H -0.12 0.51 -0.04 -0.55 8.46 8.26 1iagA1 ARG 84 HA -0.09 0.09 0.60 -0.75 4.34 4.19 1iagA1 ARG 84 HB2 -0.03 -0.05 0.07 -0.04 1.90 1.85 1iagA1 ARG 84 HB3 -0.06 0.07 0.10 -0.04 1.80 1.86 1iagA1 ARG 84 HG2 -0.06 0.00 -0.20 -0.04 1.67 1.38 1iagA1 ARG 84 HG3 -0.03 -0.01 0.08 -0.04 1.67 1.66 1iagA1 ARG 84 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 1iagA1 ARG 84 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 1iagA1 VAL 85 H -0.45 0.56 -0.10 -0.55 8.24 7.70 1iagA1 VAL 85 HA -0.20 0.29 1.28 -0.75 4.13 4.75 1iagA1 VAL 85 HB -1.70 0.01 0.05 -0.04 2.12 0.44 1iagA1 VAL 85 HG13 -0.19 -0.02 -0.11 -0.04 0.97 0.60 1iagA1 VAL 85 HG23 -0.22 -0.01 -0.15 -0.04 0.95 0.53 1iagA1 LEU 86 H -0.68 0.29 0.18 -0.55 8.37 7.62 1iagA1 LEU 86 HA -0.16 0.03 0.41 -0.75 4.35 3.88 1iagA1 LEU 86 HB2 -0.82 -0.11 0.07 -0.04 1.64 0.74 1iagA1 LEU 86 HB3 -0.21 0.16 0.12 -0.04 1.64 1.67 1iagA1 LEU 86 HG -0.32 0.08 -0.08 -0.04 1.64 1.29 1iagA1 LEU 86 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 1iagA1 LEU 86 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 1iagA1 LEU 87 H -0.11 0.50 -0.02 -0.55 8.37 8.20 1iagA1 LEU 87 HA 0.15 0.10 0.24 -0.75 4.35 4.08 1iagA1 LEU 87 HB2 -0.04 0.10 0.11 -0.04 1.64 1.77 1iagA1 LEU 87 HB3 -0.08 0.08 0.03 -0.04 1.64 1.63 1iagA1 LEU 87 HG -0.08 -0.02 -0.02 -0.04 1.64 1.47 1iagA1 LEU 87 HD13 -0.14 0.01 -0.01 -0.04 0.93 0.75 1iagA1 LEU 87 HD23 -0.08 -0.00 0.04 -0.04 0.89 0.81 1iagA1 ILE 88 H -0.12 0.14 -0.43 -0.55 8.25 7.28 1iagA1 ILE 88 HA -0.25 0.02 0.30 -0.75 4.18 3.50 1iagA1 ILE 88 HB -0.26 -0.06 0.08 -0.04 1.89 1.61 1iagA1 ILE 88 HG12 0.03 0.29 -0.05 -0.04 1.49 1.72 1iagA1 ILE 88 HG13 -1.03 0.02 -0.48 -0.04 1.21 -0.32 1iagA1 ILE 88 HG23 -0.10 0.03 -0.11 -0.04 0.93 0.71 1iagA1 ILE 88 HD13 0.18 -0.04 -0.02 -0.04 0.88 0.96 1iagA1 TRP 89 H -0.09 0.26 -0.64 -0.55 7.97 6.96 1iagA1 TRP 89 HA -0.03 0.07 0.57 -0.75 4.62 4.47 1iagA1 TRP 89 HB2 -0.08 0.21 0.12 -0.04 3.23 3.44 1iagA1 TRP 89 HB3 -0.04 -0.29 0.19 -0.04 3.23 3.04 1iagA1 TRP 89 HD1 -0.10 0.22 -0.02 -0.04 7.22 7.28 1iagA1 TRP 89 HE1 -0.05 -0.03 -0.06 -0.04 10.20 10.01 1iagA1 TRP 89 HE3 -0.02 -0.03 0.00 -0.04 7.59 7.50 1iagA1 TRP 89 HZ2 -0.02 -0.03 -0.03 -0.04 7.44 7.31 1iagA1 TRP 89 HZ3 -0.01 -0.03 -0.01 -0.04 7.13 7.03 1iagA1 TRP 89 HH2 -0.01 -0.04 -0.01 -0.04 7.19 7.09 1iagA1 LYS 90 H 0.38 0.00 0.08 -0.55 8.42 8.33 1iagA1 LYS 90 HA 0.10 -0.03 0.38 -0.75 4.32 4.03 1iagA1 LYS 90 HB2 0.17 -0.08 0.11 -0.04 1.87 2.02 1iagA1 LYS 90 HB3 0.10 0.03 -0.12 -0.04 1.79 1.76 1iagA1 LYS 90 HG2 0.08 0.07 0.02 -0.04 1.46 1.59 1iagA1 LYS 90 HG3 0.11 -0.05 0.06 -0.04 1.46 1.54 1iagA1 LYS 90 HD2 0.06 0.03 -0.07 -0.04 1.69 1.67 1iagA1 LYS 90 HD3 0.05 -0.01 0.03 -0.04 1.68 1.72 1iagA1 LYS 90 HE2 0.09 -0.04 0.03 -0.04 2.99 3.03 1iagA1 LYS 90 HE3 0.08 -0.06 0.02 -0.04 2.99 2.98 1iagA1 ARG 91 H 0.05 0.01 0.17 -0.55 8.46 8.13 1iagA1 ARG 91 HA 0.04 0.13 0.43 -0.75 4.34 4.19 1iagA1 ARG 91 HB2 -0.00 0.01 0.15 -0.04 1.90 2.02 1iagA1 ARG 91 HB3 0.02 -0.08 0.15 -0.04 1.80 1.85 1iagA1 ARG 91 HG2 -0.01 0.08 -0.10 -0.04 1.67 1.60 1iagA1 ARG 91 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.62 1iagA1 ARG 91 HD2 0.01 -0.06 -0.14 -0.04 3.22 3.00 1iagA1 ARG 91 HD3 -0.00 0.04 -0.10 -0.04 3.22 3.11 1iagA1 HIS 92 H -0.03 0.32 0.26 -0.55 8.41 8.42 1iagA1 HIS 92 HA 0.01 0.03 0.53 -0.75 4.63 4.46 1iagA1 HIS 92 HB2 0.03 -0.01 -0.03 -0.04 3.26 3.22 1iagA1 HIS 92 HB3 0.03 0.08 -0.41 -0.04 3.20 2.86 1iagA1 HIS 92 HD2 0.04 0.10 -0.28 -0.04 6.97 6.78 1iagA1 HIS 92 HE1 -0.05 -0.04 -0.40 -0.04 7.75 7.21 1iagA1 ASP 93 H 0.05 0.69 0.37 -0.55 8.40 8.96 1iagA1 ASP 93 HA -0.14 0.23 0.96 -0.75 4.63 4.92 1iagA1 ASP 93 HB2 0.02 -0.02 0.05 -0.04 2.71 2.72 1iagA1 ASP 93 HB3 0.00 -0.05 -0.01 -0.04 2.70 2.60 1iagA1 ASN 94 H 0.13 0.33 0.24 -0.55 8.53 8.69 1iagA1 ASN 94 HA 0.08 0.38 0.65 -0.75 4.76 5.11 1iagA1 ASN 94 HB2 0.03 0.05 -0.35 -0.04 2.88 2.57 1iagA1 ASN 94 HB3 0.06 -0.08 -0.13 -0.04 2.79 2.59 1iagA1 ASN 94 HD21 0.08 -0.05 -0.30 -0.04 7.03 6.71 1iagA1 ASN 94 HD22 0.05 -0.00 -0.18 -0.04 7.74 7.56 1iagA1 ALA 95 H 0.19 0.51 0.32 -0.55 8.40 8.87 1iagA1 ALA 95 HA 0.21 0.36 1.02 -0.75 4.34 5.17 1iagA1 ALA 95 HB3 0.24 -0.01 0.00 -0.04 1.41 1.60 1iagA1 GLN 96 H 0.20 0.60 0.35 -0.55 8.47 9.07 1iagA1 GLN 96 HA 0.19 0.20 0.99 -0.75 4.36 5.00 1iagA1 GLN 96 HB2 0.06 -0.03 0.08 -0.04 2.15 2.23 1iagA1 GLN 96 HB3 0.04 -0.00 -0.11 -0.04 2.02 1.91 1iagA1 GLN 96 HG2 0.10 0.00 -0.34 -0.04 2.40 2.13 1iagA1 GLN 96 HG3 0.07 -0.00 -0.15 -0.04 2.39 2.27 1iagA1 GLN 96 HE21 0.12 0.02 -0.32 -0.04 6.97 6.75 1iagA1 GLN 96 HE22 0.10 0.01 -0.29 -0.04 7.69 7.48 1iagA1 LEU 97 H -0.29 0.56 0.34 -0.55 8.37 8.42 1iagA1 LEU 97 HA -0.45 0.18 0.93 -0.75 4.35 4.26 1iagA1 LEU 97 HB2 -2.22 0.04 0.06 -0.04 1.64 -0.51 1iagA1 LEU 97 HB3 -0.66 -0.03 0.23 -0.04 1.64 1.14 1iagA1 LEU 97 HG -0.27 -0.05 -0.34 -0.04 1.64 0.93 1iagA1 LEU 97 HD13 -0.51 0.03 -0.11 -0.04 0.93 0.29 1iagA1 LEU 97 HD23 -0.19 -0.02 -0.11 -0.04 0.89 0.52 1iagA1 LEU 98 H -0.22 0.92 0.47 -0.55 8.37 8.99 1iagA1 LEU 98 HA -0.05 0.35 0.94 -0.75 4.35 4.84 1iagA1 LEU 98 HB2 -0.07 0.04 0.02 -0.04 1.64 1.59 1iagA1 LEU 98 HB3 -0.09 -0.08 0.22 -0.04 1.64 1.64 1iagA1 LEU 98 HG -0.03 -0.07 -0.13 -0.04 1.64 1.37 1iagA1 LEU 98 HD13 -0.01 0.06 -0.08 -0.04 0.93 0.86 1iagA1 LEU 98 HD23 -0.06 -0.01 -0.07 -0.04 0.89 0.71 1iagA1 THR 99 H -0.02 0.68 0.31 -0.55 8.28 8.70 1iagA1 THR 99 HA -0.04 0.02 1.06 -0.75 4.39 4.67 1iagA1 THR 99 HB -0.04 0.01 -0.16 -0.04 4.32 4.09 1iagA1 THR 99 HG23 -0.00 0.06 -0.18 -0.04 1.22 1.06 1iagA1 ALA 100 H -0.04 -0.03 0.10 -0.55 8.40 7.88 1iagA1 ALA 100 HA -0.07 0.31 0.87 -0.75 4.34 4.69 1iagA1 ALA 100 HB3 -0.02 -0.00 -0.11 -0.04 1.41 1.24 1iagA1 ILE 101 H -0.17 -0.12 -0.12 -0.55 8.25 7.29 1iagA1 ILE 101 HA -0.12 0.09 0.38 -0.75 4.18 3.78 1iagA1 ILE 101 HB -0.10 -0.12 -0.03 -0.04 1.89 1.60 1iagA1 ILE 101 HG12 -0.12 0.12 -0.38 -0.04 1.49 1.07 1iagA1 ILE 101 HG13 -0.08 -0.01 -0.02 -0.04 1.21 1.06 1iagA1 ILE 101 HG23 -0.42 0.00 -0.38 -0.04 0.93 0.08 1iagA1 ILE 101 HD13 -0.00 -0.03 -0.32 -0.04 0.88 0.48 1iagA1 ASN 102 H -0.12 0.12 0.07 -0.55 8.53 8.05 1iagA1 ASN 102 HA -0.19 0.19 0.73 -0.75 4.76 4.74 1iagA1 ASN 102 HB2 -0.05 -0.08 0.13 -0.04 2.88 2.84 1iagA1 ASN 102 HB3 -0.04 0.07 -0.05 -0.04 2.79 2.74 1iagA1 ASN 102 HD21 -0.03 0.02 -0.02 -0.04 7.03 6.96 1iagA1 ASN 102 HD22 -0.03 0.02 -0.00 -0.04 7.74 7.68 1iagA1 PHE 103 H -0.21 0.25 0.05 -0.55 8.34 7.88 1iagA1 PHE 103 HA -0.00 0.05 0.55 -0.75 4.62 4.46 1iagA1 PHE 103 HB2 -0.02 0.26 0.10 -0.04 3.15 3.45 1iagA1 PHE 103 HB3 -0.01 -0.02 0.09 -0.04 3.06 3.08 1iagA1 PHE 103 HD2 -0.01 0.28 -0.14 -0.04 7.28 7.37 1iagA1 PHE 103 HE2 -0.01 -0.03 -0.27 -0.04 7.38 7.03 1iagA1 PHE 103 HZ -0.03 -0.07 -0.26 -0.04 7.32 6.93 1iagA1 GLU 104 H 0.16 0.47 0.30 -0.55 8.60 8.99 1iagA1 GLU 104 HA 0.05 0.04 0.46 -0.75 4.29 4.09 1iagA1 GLU 104 HB2 0.03 0.02 0.07 -0.04 2.09 2.18 1iagA1 GLU 104 HB3 0.05 -0.03 0.09 -0.04 1.99 2.06 1iagA1 GLU 104 HG2 0.07 0.14 0.21 -0.04 2.34 2.72 1iagA1 GLU 104 HG3 0.03 0.03 -0.03 -0.04 2.34 2.33 1iagA1 GLY 105 H 0.03 0.11 0.19 -0.55 8.43 8.22 1iagA1 GLY 105 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 1iagA1 GLY 105 HA3 0.02 0.07 0.37 -0.51 4.01 3.96 1iagA1 LYS 106 H 0.03 0.12 -0.02 -0.55 8.42 8.00 1iagA1 LYS 106 HA 0.03 0.04 0.26 -0.75 4.32 3.90 1iagA1 LYS 106 HB2 -0.01 0.11 0.06 -0.04 1.87 1.99 1iagA1 LYS 106 HB3 -0.01 0.00 0.13 -0.04 1.79 1.88 1iagA1 LYS 106 HG2 0.00 -0.02 -0.03 -0.04 1.46 1.38 1iagA1 LYS 106 HG3 0.00 -0.08 -0.45 -0.04 1.46 0.89 1iagA1 LYS 106 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1iagA1 LYS 106 HD3 -0.00 -0.02 -0.05 -0.04 1.68 1.57 1iagA1 LYS 106 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 1iagA1 LYS 106 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1iagA1 ILE 107 H 0.08 0.14 -0.70 -0.55 8.25 7.21 1iagA1 ILE 107 HA -0.01 0.09 0.53 -0.75 4.18 4.03 1iagA1 ILE 107 HB 0.07 -0.12 0.04 -0.04 1.89 1.84 1iagA1 ILE 107 HG12 0.02 0.16 0.02 -0.04 1.49 1.64 1iagA1 ILE 107 HG13 -0.04 -0.14 0.08 -0.04 1.21 1.07 1iagA1 ILE 107 HG23 -0.21 -0.06 -0.02 -0.04 0.93 0.60 1iagA1 ILE 107 HD13 -0.04 -0.00 0.06 -0.04 0.88 0.86 1iagA1 ILE 108 H -0.03 0.18 0.26 -0.55 8.25 8.11 1iagA1 ILE 108 HA 0.25 0.21 1.08 -0.75 4.18 4.96 1iagA1 ILE 108 HB -0.14 -0.03 0.24 -0.04 1.89 1.91 1iagA1 ILE 108 HG12 -0.16 0.03 0.14 -0.04 1.49 1.46 1iagA1 ILE 108 HG13 -0.19 -0.01 -0.07 -0.04 1.21 0.90 1iagA1 ILE 108 HG23 -0.10 0.07 -0.13 -0.04 0.93 0.73 1iagA1 ILE 108 HD13 -0.61 0.00 0.05 -0.04 0.88 0.28 1iagA1 GLY 109 H -0.05 0.29 0.14 -0.55 8.43 8.26 1iagA1 GLY 109 HA2 0.03 0.14 0.52 -0.51 4.01 4.19 1iagA1 GLY 109 HA3 0.02 0.07 0.45 -0.51 4.01 4.04 1iagA1 LYS 110 H -0.02 0.51 0.36 -0.55 8.42 8.72 1iagA1 LYS 110 HA -0.06 0.11 0.50 -0.75 4.32 4.13 1iagA1 LYS 110 HB2 -0.26 -0.06 -0.31 -0.04 1.87 1.19 1iagA1 LYS 110 HB3 -0.19 -0.03 -0.10 -0.04 1.79 1.43 1iagA1 LYS 110 HG2 -0.18 0.07 0.07 -0.04 1.46 1.38 1iagA1 LYS 110 HG3 -0.14 0.09 0.16 -0.04 1.46 1.53 1iagA1 LYS 110 HD2 -0.22 -0.15 -0.24 -0.04 1.69 1.04 1iagA1 LYS 110 HD3 -0.19 0.00 -0.16 -0.04 1.68 1.29 1iagA1 LYS 110 HE2 -0.12 -0.10 -0.03 -0.04 2.99 2.70 1iagA1 LYS 110 HE3 -0.14 0.09 0.00 -0.04 2.99 2.90 1iagA1 ALA 111 H -0.10 0.36 0.23 -0.55 8.40 8.34 1iagA1 ALA 111 HA -0.03 0.12 0.83 -0.75 4.34 4.51 1iagA1 ALA 111 HB3 0.12 0.02 0.05 -0.04 1.41 1.55 1iagA1 TYR 112 H 0.14 0.37 0.27 -0.55 8.29 8.52 1iagA1 TYR 112 HA -0.03 0.01 0.62 -0.75 4.56 4.40 1iagA1 TYR 112 HB2 0.01 0.27 0.24 -0.04 3.06 3.53 1iagA1 TYR 112 HB3 -0.01 0.05 0.01 -0.04 2.98 2.99 1iagA1 TYR 112 HD2 0.02 0.10 0.09 -0.04 7.15 7.32 1iagA1 TYR 112 HE2 0.04 0.02 -0.06 -0.04 6.85 6.82 1iagA1 THR 113 H 0.05 0.10 0.13 -0.55 8.28 8.01 1iagA1 THR 113 HA 0.00 0.31 0.62 -0.75 4.39 4.56 1iagA1 THR 113 HB -0.01 0.10 0.08 -0.04 4.32 4.45 1iagA1 THR 113 HG23 -0.16 -0.02 0.02 -0.04 1.22 1.02 1iagA1 SER 114 H -0.16 0.40 0.25 -0.55 8.46 8.40 1iagA1 SER 114 HA -0.47 0.04 0.22 -0.75 4.49 3.53 1iagA1 SER 114 HB2 0.04 0.11 -0.17 -0.04 3.95 3.89 1iagA1 SER 114 HB3 0.11 0.01 0.17 -0.04 3.93 4.18 1iagA1 SER 115 H -0.15 0.23 0.08 -0.55 8.46 8.08 1iagA1 SER 115 HA -0.03 0.25 0.91 -0.75 4.49 4.87 1iagA1 SER 115 HB2 -0.05 -0.22 -0.28 -0.04 3.95 3.36 1iagA1 SER 115 HB3 -0.01 0.02 -0.35 -0.04 3.93 3.55 1iagA1 MET 116 H -0.13 0.42 0.16 -0.55 8.47 8.38 1iagA1 MET 116 HA 0.02 -0.02 0.43 -0.75 4.52 4.20 1iagA1 MET 116 HB2 -0.05 0.07 0.01 -0.04 2.15 2.14 1iagA1 MET 116 HB3 0.28 0.01 0.09 -0.04 2.03 2.37 1iagA1 MET 116 HG2 0.13 0.02 -0.08 -0.04 2.63 2.65 1iagA1 MET 116 HG3 0.12 -0.03 -0.24 -0.04 2.56 2.37 1iagA1 MET 116 HE3 -0.03 -0.01 -0.14 -0.04 2.10 1.88 1iagA1 CYS 117 H 0.01 0.26 0.26 -0.55 8.50 8.49 1iagA1 CYS 117 HA -0.02 0.09 0.41 -0.75 4.58 4.30 1iagA1 CYS 117 HB2 0.03 0.29 0.36 -0.04 2.97 3.61 1iagA1 CYS 117 HB3 -0.00 -0.07 0.16 -0.04 2.97 3.02 1iagA1 ASN 118 H -0.01 0.63 -0.31 -0.55 8.53 8.29 1iagA1 ASN 118 HA -0.05 0.10 0.55 -0.75 4.76 4.62 1iagA1 ASN 118 HB2 -0.05 0.12 0.08 -0.04 2.88 2.98 1iagA1 ASN 118 HB3 -0.07 -0.01 0.12 -0.04 2.79 2.79 1iagA1 ASN 118 HD21 -0.07 -0.04 0.04 -0.04 7.03 6.92 1iagA1 ASN 118 HD22 -0.06 0.11 0.04 -0.04 7.74 7.79 1iagA1 PRO 119 HA -0.08 0.14 0.37 -0.51 4.44 4.37 1iagA1 PRO 119 HB2 -0.06 -0.08 0.10 -0.04 2.28 2.20 1iagA1 PRO 119 HB3 -0.06 0.07 0.10 -0.04 2.02 2.08 1iagA1 PRO 119 HG2 -0.05 0.00 0.12 -0.04 2.03 2.06 1iagA1 PRO 119 HG3 -0.06 0.12 0.14 -0.04 2.03 2.19 1iagA1 PRO 119 HD2 -0.06 0.00 0.25 -0.04 3.68 3.84 1iagA1 PRO 119 HD3 -0.05 0.29 0.36 -0.04 3.65 4.21 1iagA1 ARG 120 H -0.08 0.02 -0.16 -0.55 8.46 7.69 1iagA1 ARG 120 HA -0.06 0.32 0.78 -0.75 4.34 4.63 1iagA1 ARG 120 HB2 -0.08 -0.03 0.03 -0.04 1.90 1.78 1iagA1 ARG 120 HB3 -0.14 -0.00 -0.15 -0.04 1.80 1.46 1iagA1 ARG 120 HG2 -0.03 0.24 -0.27 -0.04 1.67 1.58 1iagA1 ARG 120 HG3 -0.03 -0.02 -0.07 -0.04 1.67 1.51 1iagA1 ARG 120 HD2 -0.03 -0.03 -0.19 -0.04 3.22 2.93 1iagA1 ARG 120 HD3 0.01 -0.03 -0.11 -0.04 3.22 3.04 1iagA1 SER 121 H -0.15 0.03 -0.13 -0.55 8.46 7.67 1iagA1 SER 121 HA -0.41 0.19 0.81 -0.75 4.49 4.32 1iagA1 SER 121 HB2 -0.22 0.06 0.03 -0.04 3.95 3.78 1iagA1 SER 121 HB3 -0.44 -0.02 0.09 -0.04 3.93 3.52 1iagA1 SER 122 H -0.04 0.40 -0.26 -0.55 8.46 8.02 1iagA1 SER 122 HA 0.04 0.01 0.42 -0.75 4.49 4.20 1iagA1 SER 122 HB2 -0.02 0.13 0.18 -0.04 3.95 4.20 1iagA1 SER 122 HB3 -0.01 0.05 0.19 -0.04 3.93 4.12 1iagA1 VAL 123 H 0.19 0.54 0.02 -0.55 8.24 8.43 1iagA1 VAL 123 HA 0.25 0.29 0.80 -0.75 4.13 4.72 1iagA1 VAL 123 HB 0.16 -0.00 -0.57 -0.04 2.12 1.66 1iagA1 VAL 123 HG13 0.44 -0.03 -0.17 -0.04 0.97 1.16 1iagA1 VAL 123 HG23 0.09 0.03 -0.15 -0.04 0.95 0.88 1iagA1 GLY 124 H 0.32 0.47 0.42 -0.55 8.43 9.09 1iagA1 GLY 124 HA2 0.12 0.18 0.83 -0.51 4.01 4.63 1iagA1 GLY 124 HA3 0.12 -0.00 0.40 -0.51 4.01 4.02 1iagA1 ILE 125 H 0.02 0.64 0.44 -0.55 8.25 8.80 1iagA1 ILE 125 HA -0.09 0.11 1.04 -0.75 4.18 4.48 1iagA1 ILE 125 HB 0.04 -0.04 -0.03 -0.04 1.89 1.82 1iagA1 ILE 125 HG12 -0.09 0.15 0.07 -0.04 1.49 1.58 1iagA1 ILE 125 HG13 -0.14 -0.09 -0.09 -0.04 1.21 0.85 1iagA1 ILE 125 HG23 -0.04 -0.02 -0.26 -0.04 0.93 0.58 1iagA1 ILE 125 HD13 -0.25 -0.03 -0.11 -0.04 0.88 0.46 1iagA1 VAL 126 H 0.01 0.78 0.34 -0.55 8.24 8.82 1iagA1 VAL 126 HA 0.11 0.20 1.08 -0.75 4.13 4.77 1iagA1 VAL 126 HB 0.03 0.02 0.06 -0.04 2.12 2.18 1iagA1 VAL 126 HG13 0.08 -0.00 -0.15 -0.04 0.97 0.86 1iagA1 VAL 126 HG23 0.07 -0.02 -0.29 -0.04 0.95 0.67 1iagA1 LYS 127 H 0.24 0.70 0.23 -0.55 8.42 9.04 1iagA1 LYS 127 HA 0.03 0.06 0.78 -0.75 4.32 4.43 1iagA1 LYS 127 HB2 0.21 -0.06 0.03 -0.04 1.87 2.00 1iagA1 LYS 127 HB3 0.18 0.04 0.24 -0.04 1.79 2.21 1iagA1 LYS 127 HG2 0.01 -0.00 -0.36 -0.04 1.46 1.06 1iagA1 LYS 127 HG3 -0.23 0.07 -0.07 -0.04 1.46 1.18 1iagA1 LYS 127 HD2 -0.11 -0.05 0.04 -0.04 1.69 1.53 1iagA1 LYS 127 HD3 0.06 -0.03 -0.04 -0.04 1.68 1.63 1iagA1 LYS 127 HE2 -0.01 0.03 -0.20 -0.04 2.99 2.76 1iagA1 LYS 127 HE3 -0.13 0.14 -0.24 -0.04 2.99 2.72 1iagA1 ASP 128 H -0.00 0.72 0.30 -0.55 8.40 8.87 1iagA1 ASP 128 HA -0.03 0.02 0.46 -0.75 4.63 4.32 1iagA1 ASP 128 HB2 0.02 -0.08 -0.01 -0.04 2.71 2.61 1iagA1 ASP 128 HB3 0.02 -0.01 0.14 -0.04 2.70 2.81 1iagA1 HIS 129 H -0.15 0.48 0.16 -0.55 8.41 8.36 1iagA1 HIS 129 HA -0.02 0.16 0.37 -0.75 4.63 4.38 1iagA1 HIS 129 HB2 -0.01 -0.02 0.08 -0.04 3.26 3.28 1iagA1 HIS 129 HB3 0.00 -0.00 -0.01 -0.04 3.20 3.14 1iagA1 HIS 129 HD2 0.01 0.35 0.25 -0.04 6.97 7.53 1iagA1 HIS 129 HE1 -0.04 -0.01 -0.14 -0.04 7.75 7.52 1iagA1 SER 130 H -0.30 0.20 -0.13 -0.55 8.46 7.69 1iagA1 SER 130 HA -0.03 0.23 0.69 -0.75 4.49 4.62 1iagA1 SER 130 HB2 0.04 0.14 -0.04 -0.04 3.95 4.05 1iagA1 SER 130 HB3 -0.23 -0.06 -0.13 -0.04 3.93 3.46 1iagA1 PRO 131 HA 0.01 0.13 0.47 -0.51 4.44 4.55 1iagA1 PRO 131 HB2 0.00 0.02 0.02 -0.04 2.28 2.28 1iagA1 PRO 131 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1iagA1 PRO 131 HG2 -0.00 -0.03 0.03 -0.04 2.03 1.99 1iagA1 PRO 131 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 1iagA1 PRO 131 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 1iagA1 PRO 131 HD3 -0.01 0.18 0.13 -0.04 3.65 3.91 1iagA1 ILE 132 H -0.02 0.10 -0.21 -0.55 8.25 7.57 1iagA1 ILE 132 HA -0.00 0.12 0.59 -0.75 4.18 4.14 1iagA1 ILE 132 HB 0.01 -0.06 0.08 -0.04 1.89 1.88 1iagA1 ILE 132 HG12 0.01 -0.00 0.05 -0.04 1.49 1.51 1iagA1 ILE 132 HG13 0.02 0.06 0.03 -0.04 1.21 1.29 1iagA1 ILE 132 HG23 0.02 -0.04 -0.03 -0.04 0.93 0.84 1iagA1 ILE 132 HD13 0.01 0.02 -0.04 -0.04 0.88 0.83 1iagA1 ASN 133 H -0.01 0.23 0.19 -0.55 8.53 8.39 1iagA1 ASN 133 HA -0.03 0.11 0.32 -0.75 4.76 4.40 1iagA1 ASN 133 HB2 -0.01 -0.01 0.14 -0.04 2.88 2.96 1iagA1 ASN 133 HB3 -0.02 0.03 -0.06 -0.04 2.79 2.70 1iagA1 ASN 133 HD21 -0.02 0.03 0.06 -0.04 7.03 7.05 1iagA1 ASN 133 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.73 1iagA1 LEU 134 H 0.01 0.10 -0.16 -0.55 8.37 7.77 1iagA1 LEU 134 HA 0.02 0.10 0.33 -0.75 4.35 4.04 1iagA1 LEU 134 HB2 0.04 0.04 0.08 -0.04 1.64 1.76 1iagA1 LEU 134 HB3 0.06 -0.05 0.04 -0.04 1.64 1.65 1iagA1 LEU 134 HG 0.14 0.00 -0.31 -0.04 1.64 1.43 1iagA1 LEU 134 HD13 0.19 -0.00 -0.01 -0.04 0.93 1.07 1iagA1 LEU 134 HD23 0.21 0.02 -0.04 -0.04 0.89 1.05 1iagA1 LEU 135 H -0.00 0.17 -0.29 -0.55 8.37 7.70 1iagA1 LEU 135 HA -0.08 0.08 0.37 -0.75 4.35 3.97 1iagA1 LEU 135 HB2 -0.01 0.04 0.06 -0.04 1.64 1.69 1iagA1 LEU 135 HB3 0.05 0.03 -0.08 -0.04 1.64 1.60 1iagA1 LEU 135 HG 0.08 0.05 -0.02 -0.04 1.64 1.71 1iagA1 LEU 135 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.94 1iagA1 LEU 135 HD23 0.07 -0.01 0.02 -0.04 0.89 0.92 1iagA1 VAL 136 H -0.09 0.35 -0.20 -0.55 8.24 7.76 1iagA1 VAL 136 HA -0.10 0.11 0.65 -0.75 4.13 4.04 1iagA1 VAL 136 HB -0.08 0.10 0.08 -0.04 2.12 2.18 1iagA1 VAL 136 HG13 -0.04 0.00 -0.08 -0.04 0.97 0.81 1iagA1 VAL 136 HG23 -0.34 0.02 0.00 -0.04 0.95 0.59 1iagA1 ALA 137 H 0.01 0.54 -0.10 -0.55 8.40 8.31 1iagA1 ALA 137 HA 0.07 0.00 0.35 -0.75 4.34 4.02 1iagA1 ALA 137 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 1iagA1 VAL 138 H 0.03 0.38 -0.30 -0.55 8.24 7.80 1iagA1 VAL 138 HA -0.10 0.04 0.37 -0.75 4.13 3.68 1iagA1 VAL 138 HB -0.32 0.07 0.04 -0.04 2.12 1.87 1iagA1 VAL 138 HG13 -0.45 -0.01 -0.21 -0.04 0.97 0.26 1iagA1 VAL 138 HG23 -0.85 0.03 -0.08 -0.04 0.95 0.01 1iagA1 THR 139 H 0.05 0.29 -0.35 -0.55 8.28 7.72 1iagA1 THR 139 HA -0.03 0.06 0.37 -0.75 4.39 4.04 1iagA1 THR 139 HB 0.19 0.11 0.22 -0.04 4.32 4.80 1iagA1 THR 139 HG23 0.04 0.00 0.01 -0.04 1.22 1.23 1iagA1 MET 140 H 0.09 0.50 -0.16 -0.55 8.47 8.36 1iagA1 MET 140 HA 0.10 0.01 0.37 -0.75 4.52 4.24 1iagA1 MET 140 HB2 0.07 0.02 0.01 -0.04 2.15 2.20 1iagA1 MET 140 HB3 0.10 0.09 0.02 -0.04 2.03 2.19 1iagA1 MET 140 HG2 0.08 0.02 -0.22 -0.04 2.63 2.48 1iagA1 MET 140 HG3 0.07 -0.06 -0.07 -0.04 2.56 2.46 1iagA1 MET 140 HE3 0.03 0.01 -0.16 -0.04 2.10 1.94 1iagA1 ALA 141 H 0.18 0.62 -0.17 -0.55 8.40 8.48 1iagA1 ALA 141 HA 0.37 0.02 0.39 -0.75 4.34 4.36 1iagA1 ALA 141 HB3 0.29 0.02 0.04 -0.04 1.41 1.71 1iagA1 HIS 142 H 0.16 0.42 -0.48 -0.55 8.41 7.96 1iagA1 HIS 142 HA 0.01 -0.01 0.35 -0.75 4.63 4.22 1iagA1 HIS 142 HB2 -0.07 0.14 0.05 -0.04 3.26 3.34 1iagA1 HIS 142 HB3 0.00 0.12 0.16 -0.04 3.20 3.44 1iagA1 HIS 142 HD2 0.12 -0.07 -0.39 -0.04 6.97 6.59 1iagA1 HIS 142 HE1 0.06 0.22 -0.24 -0.04 7.75 7.74 1iagA1 GLU 143 H 0.21 0.58 -0.04 -0.55 8.60 8.80 1iagA1 GLU 143 HA 0.26 0.00 0.29 -0.75 4.29 4.10 1iagA1 GLU 143 HB2 0.12 0.08 0.08 -0.04 2.09 2.34 1iagA1 GLU 143 HB3 0.12 -0.04 -0.05 -0.04 1.99 1.98 1iagA1 GLU 143 HG2 0.11 0.11 0.02 -0.04 2.34 2.54 1iagA1 GLU 143 HG3 0.08 -0.02 0.06 -0.04 2.34 2.43 1iagA1 LEU 144 H 0.13 0.58 -0.24 -0.55 8.37 8.30 1iagA1 LEU 144 HA 0.05 -0.00 0.28 -0.75 4.35 3.92 1iagA1 LEU 144 HB2 0.09 0.10 0.03 -0.04 1.64 1.81 1iagA1 LEU 144 HB3 0.15 0.12 -0.05 -0.04 1.64 1.82 1iagA1 LEU 144 HG -0.14 0.01 -0.12 -0.04 1.64 1.34 1iagA1 LEU 144 HD13 -0.00 -0.02 -0.15 -0.04 0.93 0.72 1iagA1 LEU 144 HD23 -0.11 -0.01 -0.15 -0.04 0.89 0.58 1iagA1 GLY 145 H 0.07 0.27 -0.80 -0.55 8.43 7.43 1iagA1 GLY 145 HA2 -0.03 -0.01 0.34 -0.51 4.01 3.80 1iagA1 GLY 145 HA3 -0.08 0.07 0.24 -0.51 4.01 3.73 1iagA1 HIS 146 H -0.20 0.48 -0.03 -0.55 8.41 8.11 1iagA1 HIS 146 HA -0.14 0.20 0.51 -0.75 4.63 4.44 1iagA1 HIS 146 HB2 -0.02 0.12 0.09 -0.04 3.26 3.41 1iagA1 HIS 146 HB3 -0.07 -0.01 -0.26 -0.04 3.20 2.82 1iagA1 HIS 146 HD2 0.13 -0.09 -0.12 -0.04 6.97 6.83 1iagA1 HIS 146 HE1 -0.72 -0.12 -0.13 -0.04 7.75 6.73 1iagA1 ASN 147 H 0.04 0.49 -0.19 -0.55 8.53 8.33 1iagA1 ASN 147 HA -0.03 0.15 0.44 -0.75 4.76 4.56 1iagA1 ASN 147 HB2 -0.03 0.17 -0.05 -0.04 2.88 2.92 1iagA1 ASN 147 HB3 -0.03 -0.15 -0.01 -0.04 2.79 2.56 1iagA1 ASN 147 HD21 0.14 0.06 0.12 -0.04 7.03 7.30 1iagA1 ASN 147 HD22 0.10 0.51 0.15 -0.04 7.74 8.46 1iagA1 LEU 148 H -0.14 0.36 -0.63 -0.55 8.37 7.42 1iagA1 LEU 148 HA -0.62 0.12 0.88 -0.75 4.35 3.97 1iagA1 LEU 148 HB2 -0.12 0.07 0.14 -0.04 1.64 1.69 1iagA1 LEU 148 HB3 0.05 -0.02 0.20 -0.04 1.64 1.83 1iagA1 LEU 148 HG -0.11 0.04 -0.09 -0.04 1.64 1.45 1iagA1 LEU 148 HD13 -0.27 -0.02 -0.09 -0.04 0.93 0.51 1iagA1 LEU 148 HD23 0.11 -0.00 -0.04 -0.04 0.89 0.92 1iagA1 GLY 149 H -0.28 0.31 -0.30 -0.55 8.43 7.62 1iagA1 GLY 149 HA2 -0.10 -0.05 0.33 -0.51 4.01 3.68 1iagA1 GLY 149 HA3 -0.00 0.22 0.74 -0.51 4.01 4.46 1iagA1 MET 150 H -0.08 0.39 -0.14 -0.55 8.47 8.08 1iagA1 MET 150 HA -0.08 -0.04 0.35 -0.75 4.52 3.99 1iagA1 MET 150 HB2 -0.20 -0.03 -0.26 -0.04 2.15 1.61 1iagA1 MET 150 HB3 -0.09 -0.02 -0.02 -0.04 2.03 1.86 1iagA1 MET 150 HG2 0.03 0.09 0.03 -0.04 2.63 2.74 1iagA1 MET 150 HG3 -0.06 0.12 -0.06 -0.04 2.56 2.51 1iagA1 MET 150 HE3 -0.60 0.03 -0.08 -0.04 2.10 1.41 1iagA1 GLU 151 H -0.70 0.05 0.14 -0.55 8.60 7.55 1iagA1 GLU 151 HA -0.24 0.20 0.84 -0.75 4.29 4.34 1iagA1 GLU 151 HB2 -1.16 -0.03 0.08 -0.04 2.09 0.94 1iagA1 GLU 151 HB3 -0.27 0.05 0.09 -0.04 1.99 1.81 1iagA1 GLU 151 HG2 -0.18 -0.04 0.05 -0.04 2.34 2.13 1iagA1 GLU 151 HG3 -0.22 0.01 0.09 -0.04 2.34 2.18 1iagA1 HIS 152 H -0.14 0.08 0.13 -0.55 8.41 7.93 1iagA1 HIS 152 HA 0.01 0.20 0.60 -0.75 4.63 4.69 1iagA1 HIS 152 HB2 0.05 -0.11 0.14 -0.04 3.26 3.30 1iagA1 HIS 152 HB3 0.06 0.18 0.09 -0.04 3.20 3.50 1iagA1 HIS 152 HD2 0.08 0.08 -0.21 -0.04 6.97 6.88 1iagA1 HIS 152 HE1 0.11 -0.03 0.02 -0.04 7.75 7.81 1iagA1 ASP 153 H 0.16 0.71 0.14 -0.55 8.40 8.87 1iagA1 ASP 153 HA 0.12 0.03 0.51 -0.75 4.63 4.54 1iagA1 ASP 153 HB2 0.07 0.09 -0.39 -0.04 2.71 2.45 1iagA1 ASP 153 HB3 0.06 -0.06 0.05 -0.04 2.70 2.71 1iagA1 GLY 154 H 0.06 0.04 0.14 -0.55 8.43 8.13 1iagA1 GLY 154 HA2 0.05 0.18 0.57 -0.51 4.01 4.29 1iagA1 GLY 154 HA3 0.04 0.01 0.33 -0.51 4.01 3.88 1iagA1 LYS 155 H 0.02 0.17 0.19 -0.55 8.42 8.24 1iagA1 LYS 155 HA -0.01 0.08 0.35 -0.75 4.32 3.99 1iagA1 LYS 155 HB2 0.00 0.01 0.19 -0.04 1.87 2.03 1iagA1 LYS 155 HB3 0.00 -0.00 0.07 -0.04 1.79 1.82 1iagA1 LYS 155 HG2 -0.01 0.03 -0.00 -0.04 1.46 1.44 1iagA1 LYS 155 HG3 -0.02 0.01 0.10 -0.04 1.46 1.51 1iagA1 LYS 155 HD2 -0.00 0.00 0.04 -0.04 1.69 1.69 1iagA1 LYS 155 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 1iagA1 LYS 155 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1iagA1 LYS 155 HE3 -0.01 -0.00 0.00 -0.04 2.99 2.94 1iagA1 ASP 156 H 0.01 -0.02 -0.46 -0.55 8.40 7.38 1iagA1 ASP 156 HA -0.00 0.26 0.86 -0.75 4.63 4.99 1iagA1 ASP 156 HB2 0.00 -0.02 0.04 -0.04 2.71 2.69 1iagA1 ASP 156 HB3 -0.00 0.04 0.11 -0.04 2.70 2.81 1iagA1 CYS 157 H 0.01 0.62 -0.02 -0.55 8.50 8.56 1iagA1 CYS 157 HA 0.01 -0.01 0.41 -0.75 4.58 4.23 1iagA1 CYS 157 HB2 0.03 -0.06 0.17 -0.04 2.97 3.07 1iagA1 CYS 157 HB3 0.02 0.03 0.08 -0.04 2.97 3.06 1iagA1 LEU 158 H -0.00 0.18 0.27 -0.55 8.37 8.27 1iagA1 LEU 158 HA -0.04 0.25 0.85 -0.75 4.35 4.66 1iagA1 LEU 158 HB2 -0.02 -0.05 0.07 -0.04 1.64 1.60 1iagA1 LEU 158 HB3 -0.02 0.07 -0.13 -0.04 1.64 1.52 1iagA1 LEU 158 HG -0.05 0.07 -0.22 -0.04 1.64 1.41 1iagA1 LEU 158 HD13 -0.04 0.03 -0.13 -0.04 0.93 0.74 1iagA1 LEU 158 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1iagA1 ARG 159 H -0.04 0.78 -0.08 -0.55 8.46 8.57 1iagA1 ARG 159 HA -0.00 0.12 0.85 -0.75 4.34 4.56 1iagA1 ARG 159 HB2 -0.00 -0.09 -0.29 -0.04 1.90 1.48 1iagA1 ARG 159 HB3 -0.02 -0.02 -0.08 -0.04 1.80 1.64 1iagA1 ARG 159 HG2 0.02 0.11 -0.17 -0.04 1.67 1.58 1iagA1 ARG 159 HG3 0.01 -0.00 -0.13 -0.04 1.67 1.51 1iagA1 ARG 159 HD2 0.01 0.03 -0.01 -0.04 3.22 3.21 1iagA1 ARG 159 HD3 0.02 -0.12 0.00 -0.04 3.22 3.08 1iagA1 GLY 160 H -0.01 0.25 -0.04 -0.55 8.43 8.09 1iagA1 GLY 160 HA2 -0.01 0.07 0.31 -0.51 4.01 3.87 1iagA1 GLY 160 HA3 -0.01 0.10 0.75 -0.51 4.01 4.33 1iagA1 ALA 161 H -0.02 0.15 0.10 -0.55 8.40 8.09 1iagA1 ALA 161 HA -0.03 0.19 0.61 -0.75 4.34 4.34 1iagA1 ALA 161 HB3 -0.03 0.00 0.05 -0.04 1.41 1.39 1iagA1 SER 162 H -0.04 0.20 -0.36 -0.55 8.46 7.71 1iagA1 SER 162 HA -0.14 0.11 0.40 -0.75 4.49 4.11 1iagA1 SER 162 HB2 -0.05 0.08 -0.09 -0.04 3.95 3.85 1iagA1 SER 162 HB3 -0.09 -0.03 -0.37 -0.04 3.93 3.39 1iagA1 LEU 163 H -0.36 0.81 0.32 -0.55 8.37 8.59 1iagA1 LEU 163 HA -0.11 0.19 0.79 -0.75 4.35 4.46 1iagA1 LEU 163 HB2 -0.83 0.08 0.21 -0.04 1.64 1.06 1iagA1 LEU 163 HB3 -0.09 0.04 -0.00 -0.04 1.64 1.54 1iagA1 LEU 163 HG -0.15 0.03 0.03 -0.04 1.64 1.51 1iagA1 LEU 163 HD13 -0.38 -0.01 0.04 -0.04 0.93 0.55 1iagA1 LEU 163 HD23 -0.03 0.04 -0.01 -0.04 0.89 0.85 1iagA1 CYS 164 H -0.03 0.45 0.09 -0.55 8.50 8.47 1iagA1 CYS 164 HA -0.06 0.27 0.49 -0.75 4.58 4.53 1iagA1 CYS 164 HB2 0.01 0.09 0.01 -0.04 2.97 3.03 1iagA1 CYS 164 HB3 0.01 -0.18 -0.08 -0.04 2.97 2.68 1iagA1 ILE 165 H -0.24 0.37 0.16 -0.55 8.25 7.99 1iagA1 ILE 165 HA -0.14 0.10 0.20 -0.75 4.18 3.58 1iagA1 ILE 165 HB -0.86 -0.09 -0.02 -0.04 1.89 0.88 1iagA1 ILE 165 HG12 -0.84 0.02 -0.11 -0.04 1.49 0.52 1iagA1 ILE 165 HG13 -0.58 0.03 -0.15 -0.04 1.21 0.47 1iagA1 ILE 165 HG23 -0.33 0.03 -0.21 -0.04 0.93 0.38 1iagA1 ILE 165 HD13 -1.71 0.01 -0.22 -0.04 0.88 -1.08 1iagA1 MET 166 H 0.01 -0.08 -0.23 -0.55 8.47 7.62 1iagA1 MET 166 HA 0.03 0.30 0.49 -0.75 4.52 4.58 1iagA1 MET 166 HB2 0.08 -0.15 0.06 -0.04 2.15 2.09 1iagA1 MET 166 HB3 0.04 0.10 0.08 -0.04 2.03 2.21 1iagA1 MET 166 HG2 0.14 -0.16 -0.05 -0.04 2.63 2.52 1iagA1 MET 166 HG3 -0.06 0.06 -0.09 -0.04 2.56 2.43 1iagA1 MET 166 HE3 -1.00 0.02 -0.25 -0.04 2.10 0.83 1iagA1 ARG 167 H 0.07 0.45 -0.55 -0.55 8.46 7.87 1iagA1 ARG 167 HA 0.02 -0.01 0.32 -0.75 4.34 3.92 1iagA1 ARG 167 HB2 0.01 0.10 0.03 -0.04 1.90 1.99 1iagA1 ARG 167 HB3 -0.02 -0.02 0.03 -0.04 1.80 1.75 1iagA1 ARG 167 HG2 0.01 -0.07 -0.01 -0.04 1.67 1.56 1iagA1 ARG 167 HG3 0.02 0.09 0.06 -0.04 1.67 1.80 1iagA1 ARG 167 HD2 0.04 -0.01 0.02 -0.04 3.22 3.22 1iagA1 ARG 167 HD3 0.01 0.03 0.05 -0.04 3.22 3.27 1iagA1 PRO 168 HA -0.94 0.06 0.36 -0.51 4.44 3.41 1iagA1 PRO 168 HB2 -0.11 -0.00 0.04 -0.04 2.28 2.16 1iagA1 PRO 168 HB3 -0.18 -0.00 0.11 -0.04 2.02 1.91 1iagA1 PRO 168 HG2 -0.03 -0.10 0.09 -0.04 2.03 1.96 1iagA1 PRO 168 HG3 -0.06 0.10 0.10 -0.04 2.03 2.13 1iagA1 PRO 168 HD2 -0.05 0.08 0.07 -0.04 3.68 3.74 1iagA1 PRO 168 HD3 -0.02 0.19 -0.02 -0.04 3.65 3.76 1iagA1 GLY 169 H -0.10 0.19 -0.29 -0.55 8.43 7.68 1iagA1 GLY 169 HA2 -0.14 0.14 0.70 -0.51 4.01 4.20 1iagA1 GLY 169 HA3 -0.09 -0.00 0.20 -0.51 4.01 3.60 1iagA1 LEU 170 H -0.12 0.11 0.09 -0.55 8.37 7.90 1iagA1 LEU 170 HA -0.04 0.19 0.66 -0.75 4.35 4.40 1iagA1 LEU 170 HB2 -0.17 0.01 -0.00 -0.04 1.64 1.44 1iagA1 LEU 170 HB3 -0.14 -0.03 0.10 -0.04 1.64 1.53 1iagA1 LEU 170 HG 0.01 -0.02 -0.45 -0.04 1.64 1.14 1iagA1 LEU 170 HD13 -0.08 -0.02 -0.07 -0.04 0.93 0.72 1iagA1 LEU 170 HD23 -0.01 -0.03 -0.04 -0.04 0.89 0.77 1iagA1 THR 171 H 0.06 0.21 0.15 -0.55 8.28 8.15 1iagA1 THR 171 HA 0.02 0.18 0.86 -0.75 4.39 4.69 1iagA1 THR 171 HB 0.03 -0.02 0.12 -0.04 4.32 4.41 1iagA1 THR 171 HG23 0.01 0.02 -0.05 -0.04 1.22 1.15 1iagA1 PRO 172 HA 0.14 0.03 0.57 -0.51 4.44 4.67 1iagA1 PRO 172 HB2 0.05 0.01 0.01 -0.04 2.28 2.31 1iagA1 PRO 172 HB3 0.06 0.00 0.10 -0.04 2.02 2.14 1iagA1 PRO 172 HG2 0.03 0.01 0.10 -0.04 2.03 2.13 1iagA1 PRO 172 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1iagA1 PRO 172 HD2 0.02 0.08 0.25 -0.04 3.68 3.99 1iagA1 PRO 172 HD3 0.03 0.19 0.09 -0.04 3.65 3.92 1iagA1 GLY 173 H 0.18 0.30 0.25 -0.55 8.43 8.62 1iagA1 GLY 173 HA2 -0.00 0.07 0.44 -0.51 4.01 4.00 1iagA1 GLY 173 HA3 -0.08 0.10 0.31 -0.51 4.01 3.82 1iagA1 ARG 174 H -0.11 0.12 0.19 -0.55 8.46 8.11 1iagA1 ARG 174 HA 0.07 0.20 0.88 -0.75 4.34 4.74 1iagA1 ARG 174 HB2 -0.04 0.02 0.05 -0.04 1.90 1.89 1iagA1 ARG 174 HB3 0.01 0.02 0.03 -0.04 1.80 1.81 1iagA1 ARG 174 HG2 0.01 0.02 -0.03 -0.04 1.67 1.63 1iagA1 ARG 174 HG3 0.01 -0.06 -0.26 -0.04 1.67 1.33 1iagA1 ARG 174 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.17 1iagA1 ARG 174 HD3 -0.00 0.02 -0.03 -0.04 3.22 3.17 1iagA1 SER 175 H -0.29 0.10 0.14 -0.55 8.46 7.86 1iagA1 SER 175 HA 0.02 0.22 0.89 -0.75 4.49 4.86 1iagA1 SER 175 HB2 -0.07 -0.02 -0.14 -0.04 3.95 3.68 1iagA1 SER 175 HB3 -0.12 -0.06 -0.06 -0.04 3.93 3.65 1iagA1 TYR 176 H 0.16 0.31 0.16 -0.55 8.29 8.37 1iagA1 TYR 176 HA -0.10 0.37 0.98 -0.75 4.56 5.05 1iagA1 TYR 176 HB2 -0.18 -0.04 -0.04 -0.04 3.06 2.76 1iagA1 TYR 176 HB3 -0.43 0.02 -0.07 -0.04 2.98 2.46 1iagA1 TYR 176 HD2 -0.03 0.02 -0.31 -0.04 7.15 6.79 1iagA1 TYR 176 HE2 -0.01 0.06 -0.23 -0.04 6.85 6.64 1iagA1 GLU 177 H -0.11 0.55 0.20 -0.55 8.60 8.69 1iagA1 GLU 177 HA -0.18 0.16 0.47 -0.75 4.29 3.98 1iagA1 GLU 177 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 1iagA1 GLU 177 HB3 0.04 0.13 0.15 -0.04 1.99 2.27 1iagA1 GLU 177 HG2 -0.02 -0.15 -0.29 -0.04 2.34 1.85 1iagA1 GLU 177 HG3 -0.02 -0.02 -0.16 -0.04 2.34 2.10 1iagA1 PHE 178 H -0.05 0.28 0.15 -0.55 8.34 8.17 1iagA1 PHE 178 HA -0.10 -0.11 0.71 -0.75 4.62 4.36 1iagA1 PHE 178 HB2 -0.11 0.09 0.15 -0.04 3.15 3.24 1iagA1 PHE 178 HB3 -0.09 0.06 -0.02 -0.04 3.06 2.97 1iagA1 PHE 178 HD2 -0.22 0.07 0.02 -0.04 7.28 7.11 1iagA1 PHE 178 HE2 -0.67 0.01 -0.19 -0.04 7.38 6.49 1iagA1 PHE 178 HZ -0.34 0.14 -0.17 -0.04 7.32 6.92 1iagA1 SER 179 H 0.12 0.00 0.14 -0.55 8.46 8.17 1iagA1 SER 179 HA 0.05 0.21 0.48 -0.75 4.49 4.48 1iagA1 SER 179 HB2 0.05 -0.08 0.18 -0.04 3.95 4.06 1iagA1 SER 179 HB3 0.05 0.09 0.09 -0.04 3.93 4.12 1iagA1 ASP 180 H 0.04 0.17 0.17 -0.55 8.40 8.22 1iagA1 ASP 180 HA 0.03 0.20 0.43 -0.75 4.63 4.54 1iagA1 ASP 180 HB2 0.02 -0.07 0.16 -0.04 2.71 2.77 1iagA1 ASP 180 HB3 0.01 0.08 -0.01 -0.04 2.70 2.73 1iagA1 ASP 181 H 0.04 0.04 -0.06 -0.55 8.40 7.87 1iagA1 ASP 181 HA -0.07 0.14 0.42 -0.75 4.63 4.36 1iagA1 ASP 181 HB2 0.09 -0.10 0.07 -0.04 2.71 2.73 1iagA1 ASP 181 HB3 0.10 0.11 -0.04 -0.04 2.70 2.82 1iagA1 SER 182 H 0.11 0.01 -0.40 -0.55 8.46 7.64 1iagA1 SER 182 HA 0.24 0.07 0.33 -0.75 4.49 4.37 1iagA1 SER 182 HB2 0.18 0.03 0.03 -0.04 3.95 4.15 1iagA1 SER 182 HB3 -0.01 0.11 -0.06 -0.04 3.93 3.93 1iagA1 MET 183 H 0.05 0.32 -0.36 -0.55 8.47 7.93 1iagA1 MET 183 HA 0.07 0.08 0.43 -0.75 4.52 4.34 1iagA1 MET 183 HB2 0.04 0.14 0.11 -0.04 2.15 2.40 1iagA1 MET 183 HB3 0.06 0.03 0.04 -0.04 2.03 2.12 1iagA1 MET 183 HG2 -0.01 -0.01 -0.05 -0.04 2.63 2.52 1iagA1 MET 183 HG3 0.04 0.08 -0.01 -0.04 2.56 2.62 1iagA1 MET 183 HE3 0.07 -0.02 -0.24 -0.04 2.10 1.87 1iagA1 GLY 184 H 0.00 0.25 -0.34 -0.55 8.43 7.79 1iagA1 GLY 184 HA2 -0.02 0.07 0.43 -0.51 4.01 3.98 1iagA1 GLY 184 HA3 -0.11 0.00 0.31 -0.51 4.01 3.71 1iagA1 TYR 185 H 0.01 0.56 0.02 -0.55 8.29 8.33 1iagA1 TYR 185 HA 0.06 0.01 0.38 -0.75 4.56 4.26 1iagA1 TYR 185 HB2 0.04 0.05 0.11 -0.04 3.06 3.22 1iagA1 TYR 185 HB3 0.05 0.15 -0.29 -0.04 2.98 2.85 1iagA1 TYR 185 HD2 0.04 0.01 -0.07 -0.04 7.15 7.09 1iagA1 TYR 185 HE2 0.04 -0.01 -0.07 -0.04 6.85 6.77 1iagA1 TYR 186 H 0.25 0.42 -0.32 -0.55 8.29 8.09 1iagA1 TYR 186 HA 0.12 0.28 0.61 -0.75 4.56 4.81 1iagA1 TYR 186 HB2 -0.04 -0.06 0.08 -0.04 3.06 3.00 1iagA1 TYR 186 HB3 -0.01 0.07 0.14 -0.04 2.98 3.14 1iagA1 TYR 186 HD2 0.04 0.10 0.08 -0.04 7.15 7.33 1iagA1 TYR 186 HE2 0.08 0.10 -0.01 -0.04 6.85 6.97 1iagA1 GLN 187 H 0.04 0.43 -0.18 -0.55 8.47 8.22 1iagA1 GLN 187 HA -0.30 0.06 0.45 -0.75 4.36 3.81 1iagA1 GLN 187 HB2 -0.05 0.02 0.09 -0.04 2.15 2.16 1iagA1 GLN 187 HB3 -0.02 0.07 0.22 -0.04 2.02 2.25 1iagA1 GLN 187 HG2 -0.04 -0.06 -0.11 -0.04 2.40 2.14 1iagA1 GLN 187 HG3 -0.07 -0.04 -0.07 -0.04 2.39 2.17 1iagA1 GLN 187 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.87 1iagA1 GLN 187 HE22 -0.02 -0.08 -0.03 -0.04 7.69 7.52 1iagA1 LYS 188 H 0.04 0.51 -0.18 -0.55 8.42 8.24 1iagA1 LYS 188 HA -0.01 0.02 0.54 -0.75 4.32 4.12 1iagA1 LYS 188 HB2 0.03 -0.06 0.08 -0.04 1.87 1.87 1iagA1 LYS 188 HB3 0.08 0.14 0.18 -0.04 1.79 2.15 1iagA1 LYS 188 HG2 0.18 0.09 -0.18 -0.04 1.46 1.50 1iagA1 LYS 188 HG3 0.08 -0.06 -0.03 -0.04 1.46 1.41 1iagA1 LYS 188 HD2 0.18 -0.08 0.01 -0.04 1.69 1.76 1iagA1 LYS 188 HD3 0.26 -0.05 0.07 -0.04 1.68 1.93 1iagA1 LYS 188 HE2 0.22 -0.05 0.00 -0.04 2.99 3.13 1iagA1 LYS 188 HE3 0.32 -0.05 0.04 -0.04 2.99 3.26 1iagA1 PHE 189 H 0.26 0.61 -0.02 -0.55 8.34 8.64 1iagA1 PHE 189 HA 0.22 -0.05 0.30 -0.75 4.62 4.34 1iagA1 PHE 189 HB2 0.14 -0.06 0.16 -0.04 3.15 3.35 1iagA1 PHE 189 HB3 0.09 0.25 0.27 -0.04 3.06 3.63 1iagA1 PHE 189 HD2 0.11 0.03 -0.06 -0.04 7.28 7.32 1iagA1 PHE 189 HE2 -0.16 0.06 -0.12 -0.04 7.38 7.12 1iagA1 PHE 189 HZ -0.08 0.10 -0.09 -0.04 7.32 7.20 1iagA1 LEU 190 H -0.01 0.62 -0.18 -0.55 8.37 8.25 1iagA1 LEU 190 HA -0.15 -0.03 0.47 -0.75 4.35 3.89 1iagA1 LEU 190 HB2 -0.45 0.12 0.15 -0.04 1.64 1.42 1iagA1 LEU 190 HB3 -0.22 0.12 0.17 -0.04 1.64 1.66 1iagA1 LEU 190 HG -0.12 -0.02 -0.10 -0.04 1.64 1.36 1iagA1 LEU 190 HD13 -0.04 -0.02 0.02 -0.04 0.93 0.85 1iagA1 LEU 190 HD23 -0.28 0.01 0.00 -0.04 0.89 0.58 1iagA1 ASN 191 H -0.10 0.54 -0.13 -0.55 8.53 8.29 1iagA1 ASN 191 HA -0.09 0.05 0.57 -0.75 4.76 4.54 1iagA1 ASN 191 HB2 -0.07 0.08 0.22 -0.04 2.88 3.07 1iagA1 ASN 191 HB3 -0.07 -0.10 0.04 -0.04 2.79 2.62 1iagA1 ASN 191 HD21 -0.05 -0.02 0.02 -0.04 7.03 6.94 1iagA1 ASN 191 HD22 -0.05 -0.08 0.00 -0.04 7.74 7.57 1iagA1 GLN 192 H -0.13 0.67 -0.05 -0.55 8.47 8.41 1iagA1 GLN 192 HA -0.23 0.05 0.66 -0.75 4.36 4.09 1iagA1 GLN 192 HB2 -0.15 -0.07 0.05 -0.04 2.15 1.94 1iagA1 GLN 192 HB3 -0.22 0.07 0.06 -0.04 2.02 1.89 1iagA1 GLN 192 HG2 -1.14 0.03 -0.16 -0.04 2.40 1.09 1iagA1 GLN 192 HG3 -0.36 -0.05 0.05 -0.04 2.39 2.00 1iagA1 GLN 192 HE21 0.04 -0.05 -0.02 -0.04 6.97 6.90 1iagA1 GLN 192 HE22 -0.33 0.00 -0.03 -0.04 7.69 7.30 1iagA1 TYR 193 H -0.24 0.50 -0.04 -0.55 8.29 7.96 1iagA1 TYR 193 HA -0.16 0.19 1.07 -0.75 4.56 4.91 1iagA1 TYR 193 HB2 -0.80 0.12 0.04 -0.04 3.06 2.37 1iagA1 TYR 193 HB3 -0.29 -0.07 0.00 -0.04 2.98 2.58 1iagA1 TYR 193 HD2 -0.34 0.05 0.03 -0.04 7.15 6.85 1iagA1 TYR 193 HE2 0.06 -0.06 -0.02 -0.04 6.85 6.79 1iagA1 LYS 194 H -0.15 0.32 -0.01 -0.55 8.42 8.02 1iagA1 LYS 194 HA -0.08 0.19 0.36 -0.75 4.32 4.04 1iagA1 LYS 194 HB2 -0.04 0.04 -0.03 -0.04 1.87 1.80 1iagA1 LYS 194 HB3 -0.04 -0.08 0.10 -0.04 1.79 1.74 1iagA1 LYS 194 HG2 -0.09 0.09 -0.23 -0.04 1.46 1.19 1iagA1 LYS 194 HG3 -0.07 -0.06 -0.17 -0.04 1.46 1.12 1iagA1 LYS 194 HD2 -0.04 -0.11 -0.00 -0.04 1.69 1.50 1iagA1 LYS 194 HD3 -0.05 0.04 0.04 -0.04 1.68 1.66 1iagA1 LYS 194 HE2 -0.07 0.01 0.13 -0.04 2.99 3.02 1iagA1 LYS 194 HE3 -0.08 0.13 0.05 -0.04 2.99 3.05 1iagA1 PRO 195 HA -0.00 0.02 0.40 -0.51 4.44 4.35 1iagA1 PRO 195 HB2 0.11 -0.13 -0.02 -0.04 2.28 2.20 1iagA1 PRO 195 HB3 0.06 0.15 0.01 -0.04 2.02 2.20 1iagA1 PRO 195 HG2 0.10 0.00 0.06 -0.04 2.03 2.15 1iagA1 PRO 195 HG3 0.27 0.03 -0.02 -0.04 2.03 2.27 1iagA1 PRO 195 HD2 -0.13 0.15 0.19 -0.04 3.68 3.84 1iagA1 PRO 195 HD3 -0.38 0.10 -0.09 -0.04 3.65 3.24 1iagA1 GLN 196 H 0.01 0.17 0.27 -0.55 8.47 8.37 1iagA1 GLN 196 HA 0.02 0.20 0.66 -0.75 4.36 4.49 1iagA1 GLN 196 HB2 -0.00 -0.02 0.14 -0.04 2.15 2.23 1iagA1 GLN 196 HB3 0.00 -0.05 0.12 -0.04 2.02 2.05 1iagA1 GLN 196 HG2 0.00 -0.01 0.03 -0.04 2.40 2.39 1iagA1 GLN 196 HG3 -0.00 0.29 0.11 -0.04 2.39 2.74 1iagA1 GLN 196 HE21 -0.01 -0.06 0.03 -0.04 6.97 6.89 1iagA1 GLN 196 HE22 -0.01 0.13 0.07 -0.04 7.69 7.84 1iagA1 CYS 197 H 0.02 0.13 -0.11 -0.55 8.50 7.99 1iagA1 CYS 197 HA 0.01 0.10 0.44 -0.75 4.58 4.38 1iagA1 CYS 197 HB2 -0.02 0.04 0.13 -0.04 2.97 3.08 1iagA1 CYS 197 HB3 -0.01 0.01 0.14 -0.04 2.97 3.08 1iagA1 ILE 198 H 0.06 0.18 -0.53 -0.55 8.25 7.41 1iagA1 ILE 198 HA 0.09 0.29 0.45 -0.75 4.18 4.26 1iagA1 ILE 198 HB 0.10 -0.09 -0.05 -0.04 1.89 1.82 1iagA1 ILE 198 HG12 0.11 -0.02 -0.10 -0.04 1.49 1.43 1iagA1 ILE 198 HG13 0.07 -0.00 -0.14 -0.04 1.21 1.10 1iagA1 ILE 198 HG23 0.13 0.04 -0.05 -0.04 0.93 1.01 1iagA1 ILE 198 HD13 0.05 -0.00 -0.11 -0.04 0.88 0.77 1iagA1 LEU 199 H 0.06 0.27 -0.61 -0.55 8.37 7.54 1iagA1 LEU 199 HA 0.13 0.14 0.54 -0.75 4.35 4.41 1iagA1 LEU 199 HB2 0.04 0.21 0.13 -0.04 1.64 1.98 1iagA1 LEU 199 HB3 0.05 -0.08 -0.06 -0.04 1.64 1.51 1iagA1 LEU 199 HG 0.04 0.05 0.02 -0.04 1.64 1.71 1iagA1 LEU 199 HD13 0.02 -0.02 0.03 -0.04 0.93 0.91 1iagA1 LEU 199 HD23 0.06 0.00 -0.02 -0.04 0.89 0.89 1iagA1 ASN 200 H 0.04 0.16 -0.06 -0.55 8.53 8.12 1iagA1 ASN 200 HA -0.02 0.04 0.50 -0.75 4.76 4.52 1iagA1 ASN 200 HB2 -0.04 0.01 -0.05 -0.04 2.88 2.76 1iagA1 ASN 200 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.77 1iagA1 ASN 200 HD21 -0.01 -0.05 -0.18 -0.04 7.03 6.75 1iagA1 ASN 200 HD22 -0.04 0.04 -0.37 -0.04 7.74 7.32 1iagA1 LYS 201 H -0.18 0.08 0.14 -0.55 8.42 7.91 1iagA1 LYS 201 HA -1.17 0.12 0.40 -0.75 4.32 2.91 1iagA1 LYS 201 HB2 -0.23 -0.06 0.12 -0.04 1.87 1.67 1iagA1 LYS 201 HB3 -0.45 0.02 -0.01 -0.04 1.79 1.31 1iagA1 LYS 201 HG2 -0.15 -0.05 0.02 -0.04 1.46 1.24 1iagA1 LYS 201 HG3 -0.46 0.08 -0.01 -0.04 1.46 1.02 1iagA1 LYS 201 HD2 -0.03 0.02 0.05 -0.04 1.69 1.69 1iagA1 LYS 201 HD3 -0.12 0.04 0.19 -0.04 1.68 1.75 1iagA1 LYS 201 HE2 -0.11 0.00 0.10 -0.04 2.99 2.94 1iagA1 LYS 201 HE3 -0.05 -0.02 0.05 -0.04 2.99 2.93 1iagA1 PRO 202 HA -0.05 0.10 0.04 -0.51 4.44 4.02 1iagA1 PRO 202 HB2 -0.03 -0.01 -0.01 -0.04 2.28 2.19 1iagA1 PRO 202 HB3 -0.00 0.00 -0.02 -0.04 2.02 1.96 1iagA1 PRO 202 HG2 0.07 0.00 -0.06 -0.04 2.03 2.00 1iagA1 PRO 202 HG3 0.03 0.06 -0.10 -0.04 2.03 1.97 1iagA1 PRO 202 HD2 -0.36 0.05 0.07 -0.04 3.68 3.40 1iagA1 PRO 202 HD3 -0.36 0.36 0.23 -0.04 3.65 3.83