============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. PHE 2 1.000 6.399 77.226 63.024 -99.200 -91.000 TYR 6 0.840 8.455 73.734 61.635 -99.200 -91.000 PHE 11 1.000 13.247 53.627 66.933 -99.200 -91.000 TYR 21 0.840 15.644 51.229 61.580 -99.200 -91.000 PHE 24 1.000 12.577 56.756 63.494 -99.200 -91.000 HIS 40 0.900 13.874 58.176 35.139 -99.200 -91.000 PHE 57 1.000 13.935 73.768 59.031 -99.200 -91.000 HIS 65 0.900 10.568 52.755 77.978 -99.200 -91.000 TYR 80 0.840 22.494 68.122 55.193 -99.200 -91.000 TYR 84 0.840 20.997 68.175 70.465 -99.200 -91.000 TYR 91 0.840 22.841 72.422 73.232 -99.200 -91.000 PHE 92 1.000 18.554 75.793 66.361 -99.200 -91.000 PHE 93 1.000 25.027 69.388 63.266 -99.200 -91.000 HIS 94 0.900 28.444 78.649 60.920 -99.200 -91.000 HIS 106 0.900 11.306 81.029 60.929 -99.200 -91.000 PHE 108 1.000 14.022 72.098 68.200 -99.200 -91.000 TYR 115 0.840 23.234 77.383 74.781 -99.200 -91.000 PHE 117 1.000 26.488 72.130 68.166 -99.200 -91.000 PHE 119 1.000 30.462 71.221 65.999 -99.200 -91.000 TYR 123 0.840 27.890 61.548 57.587 -99.200 -91.000 TYR 152 0.840 18.261 65.204 78.814 -99.200 -91.000 TYR 153 0.840 22.759 63.060 81.156 -99.200 -91.000 TYR 154 0.840 27.205 70.356 73.751 -99.200 -91.000 PHE 168 1.000 24.673 66.519 66.592 -99.200 -91.000 PHE 181 1.000 21.375 56.163 49.519 -99.200 -91.000 TYR 183 0.840 23.043 48.277 50.644 -99.200 -91.000 TYR 194 0.840 20.431 38.256 62.395 -99.200 -91.000 TRP 211 1.040 20.315 61.225 48.529 -99.200 -91.000 TRP6 211 1.020 19.610 63.266 49.436 -99.200 -91.000 PHE 226 1.000 22.202 57.148 35.831 -99.200 -91.000 PHE 240 1.000 27.973 48.434 42.402 -99.200 -91.000 TYR 243 0.840 28.334 52.401 32.504 -99.200 -91.000 TYR 257 0.840 12.952 70.713 41.985 -99.200 -91.000 PHE 267 1.000 11.915 61.465 33.915 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1apgA1 ILE 1 HA -0.04 -0.06 0.19 -0.75 4.18 3.51 1apgA1 ILE 1 HB -0.03 -0.01 0.05 -0.04 1.89 1.85 1apgA1 ILE 1 HG12 -0.02 -0.02 -0.16 -0.04 1.49 1.25 1apgA1 ILE 1 HG13 -0.02 -0.00 -0.00 -0.04 1.21 1.15 1apgA1 ILE 1 HG23 -0.27 -0.01 0.05 -0.04 0.93 0.66 1apgA1 ILE 1 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 1apgA1 PHE 2 H -0.14 0.11 0.06 -0.55 8.34 7.81 1apgA1 PHE 2 HA -0.10 -0.01 0.34 -0.75 4.62 4.09 1apgA1 PHE 2 HB2 -0.12 -0.13 -0.01 -0.04 3.15 2.86 1apgA1 PHE 2 HB3 -0.25 0.01 0.19 -0.04 3.06 2.97 1apgA1 PHE 2 HD2 -0.10 -0.12 0.00 -0.04 7.28 7.02 1apgA1 PHE 2 HE2 -0.46 -0.06 0.01 -0.04 7.38 6.83 1apgA1 PHE 2 HZ -0.62 -0.23 0.15 -0.04 7.32 6.58 1apgA1 PRO 3 HA -0.50 0.14 0.38 -0.51 4.44 3.96 1apgA1 PRO 3 HB2 -0.21 -0.08 0.20 -0.04 2.28 2.14 1apgA1 PRO 3 HB3 -0.18 0.08 0.15 -0.04 2.02 2.02 1apgA1 PRO 3 HG2 -0.18 -0.05 0.15 -0.04 2.03 1.91 1apgA1 PRO 3 HG3 -0.12 0.03 0.09 -0.04 2.03 1.99 1apgA1 PRO 3 HD2 -0.14 -0.02 0.15 -0.04 3.68 3.63 1apgA1 PRO 3 HD3 -0.12 0.51 0.15 -0.04 3.65 4.14 1apgA1 LYS 4 H -0.26 0.10 0.09 -0.55 8.42 7.79 1apgA1 LYS 4 HA -0.16 -0.02 0.45 -0.75 4.32 3.83 1apgA1 LYS 4 HB2 -0.15 -0.11 -0.13 -0.04 1.87 1.45 1apgA1 LYS 4 HB3 -0.28 0.11 -0.14 -0.04 1.79 1.43 1apgA1 LYS 4 HG2 0.11 0.13 -0.09 -0.04 1.46 1.57 1apgA1 LYS 4 HG3 0.01 0.11 -0.19 -0.04 1.46 1.35 1apgA1 LYS 4 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.61 1apgA1 LYS 4 HD3 -0.00 -0.09 -0.03 -0.04 1.68 1.51 1apgA1 LYS 4 HE2 0.08 0.01 -0.10 -0.04 2.99 2.94 1apgA1 LYS 4 HE3 0.06 0.07 -0.03 -0.04 2.99 3.05 1apgA1 GLN 5 H -0.58 0.42 0.25 -0.55 8.47 8.01 1apgA1 GLN 5 HA 0.01 -0.02 0.39 -0.75 4.36 3.99 1apgA1 GLN 5 HB2 -0.01 0.21 0.50 -0.04 2.15 2.81 1apgA1 GLN 5 HB3 0.04 0.04 0.01 -0.04 2.02 2.07 1apgA1 GLN 5 HG2 -0.09 -0.08 -0.31 -0.04 2.40 1.88 1apgA1 GLN 5 HG3 -0.01 -0.04 -0.04 -0.04 2.39 2.26 1apgA1 GLN 5 HE21 0.04 -0.03 -0.03 -0.04 6.97 6.91 1apgA1 GLN 5 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.63 1apgA1 TYR 6 H 0.06 0.05 0.14 -0.55 8.29 7.99 1apgA1 TYR 6 HA 0.16 0.19 0.50 -0.75 4.56 4.65 1apgA1 TYR 6 HB2 0.07 -0.12 0.04 -0.04 3.06 3.01 1apgA1 TYR 6 HB3 0.09 0.18 0.11 -0.04 2.98 3.31 1apgA1 TYR 6 HD2 -0.00 0.06 -0.00 -0.04 7.15 7.17 1apgA1 TYR 6 HE2 -0.23 0.04 0.03 -0.04 6.85 6.65 1apgA1 PRO 7 HA 0.12 0.03 0.48 -0.51 4.44 4.57 1apgA1 PRO 7 HB2 0.10 -0.02 0.09 -0.04 2.28 2.40 1apgA1 PRO 7 HB3 0.09 0.01 0.07 -0.04 2.02 2.15 1apgA1 PRO 7 HG2 0.10 0.11 0.12 -0.04 2.03 2.31 1apgA1 PRO 7 HG3 0.11 0.04 0.11 -0.04 2.03 2.25 1apgA1 PRO 7 HD2 0.18 0.19 0.32 -0.04 3.68 4.33 1apgA1 PRO 7 HD3 0.24 0.20 0.31 -0.04 3.65 4.36 1apgA1 ILE 8 H 0.10 0.16 0.14 -0.55 8.25 8.10 1apgA1 ILE 8 HA 0.13 0.33 0.99 -0.75 4.18 4.88 1apgA1 ILE 8 HB 0.10 -0.04 0.12 -0.04 1.89 2.03 1apgA1 ILE 8 HG12 0.15 -0.05 -0.17 -0.04 1.49 1.39 1apgA1 ILE 8 HG13 0.14 0.11 -0.57 -0.04 1.21 0.85 1apgA1 ILE 8 HG23 0.12 -0.03 -0.21 -0.04 0.93 0.76 1apgA1 ILE 8 HD13 0.12 -0.02 -0.06 -0.04 0.88 0.88 1apgA1 ILE 9 H 0.14 0.72 0.33 -0.55 8.25 8.90 1apgA1 ILE 9 HA 0.13 0.10 0.76 -0.75 4.18 4.41 1apgA1 ILE 9 HB 0.22 -0.05 0.07 -0.04 1.89 2.09 1apgA1 ILE 9 HG12 0.06 0.02 -0.31 -0.04 1.49 1.22 1apgA1 ILE 9 HG13 0.09 -0.00 -0.18 -0.04 1.21 1.08 1apgA1 ILE 9 HG23 0.24 0.02 -0.06 -0.04 0.93 1.08 1apgA1 ILE 9 HD13 0.09 0.03 -0.07 -0.04 0.88 0.88 1apgA1 ASN 10 H 0.13 0.23 0.19 -0.55 8.53 8.54 1apgA1 ASN 10 HA 0.11 0.15 1.02 -0.75 4.76 5.28 1apgA1 ASN 10 HB2 0.04 0.11 0.13 -0.04 2.88 3.11 1apgA1 ASN 10 HB3 0.08 -0.06 0.01 -0.04 2.79 2.79 1apgA1 ASN 10 HD21 0.05 -0.01 -0.04 -0.04 7.03 6.99 1apgA1 ASN 10 HD22 0.06 0.01 -0.08 -0.04 7.74 7.69 1apgA1 PHE 11 H -0.02 0.55 0.29 -0.55 8.34 8.61 1apgA1 PHE 11 HA -0.23 0.11 0.63 -0.75 4.62 4.39 1apgA1 PHE 11 HB2 -1.46 0.09 -0.08 -0.04 3.15 1.67 1apgA1 PHE 11 HB3 -0.91 -0.03 -0.03 -0.04 3.06 2.05 1apgA1 PHE 11 HD2 -0.28 0.01 -0.08 -0.04 7.28 6.89 1apgA1 PHE 11 HE2 0.03 -0.08 -0.21 -0.04 7.38 7.08 1apgA1 PHE 11 HZ 0.08 -0.05 -0.09 -0.04 7.32 7.22 1apgA1 THR 12 H -0.63 0.27 0.11 -0.55 8.28 7.49 1apgA1 THR 12 HA -0.36 0.14 0.87 -0.75 4.39 4.29 1apgA1 THR 12 HB -0.18 0.11 -0.18 -0.04 4.32 4.03 1apgA1 THR 12 HG23 -0.28 -0.01 -0.05 -0.04 1.22 0.85 1apgA1 THR 13 H -0.36 0.61 0.21 -0.55 8.28 8.20 1apgA1 THR 13 HA -0.46 0.09 0.59 -0.75 4.39 3.86 1apgA1 THR 13 HB -0.09 0.00 0.03 -0.04 4.32 4.22 1apgA1 THR 13 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.11 1apgA1 ALA 14 H -0.26 0.03 -0.31 -0.55 8.40 7.30 1apgA1 ALA 14 HA -0.13 0.06 0.42 -0.75 4.34 3.94 1apgA1 ALA 14 HB3 -0.45 0.00 0.02 -0.04 1.41 0.94 1apgA1 GLY 15 H -0.25 0.11 -0.10 -0.55 8.43 7.64 1apgA1 GLY 15 HA2 -0.08 0.21 0.56 -0.51 4.01 4.19 1apgA1 GLY 15 HA3 -0.10 -0.02 0.31 -0.51 4.01 3.69 1apgA1 ALA 16 H -0.12 0.45 -0.93 -0.55 8.40 7.25 1apgA1 ALA 16 HA 0.02 -0.10 0.33 -0.75 4.34 3.84 1apgA1 ALA 16 HB3 0.00 0.03 0.08 -0.04 1.41 1.47 1apgA1 THR 17 H 0.08 0.06 0.30 -0.55 8.28 8.17 1apgA1 THR 17 HA 0.02 0.16 0.64 -0.75 4.39 4.46 1apgA1 THR 17 HB 0.02 0.29 0.15 -0.04 4.32 4.74 1apgA1 THR 17 HG23 0.04 -0.12 0.06 -0.04 1.22 1.16 1apgA1 VAL 18 H 0.01 0.24 0.13 -0.55 8.24 8.07 1apgA1 VAL 18 HA 0.07 0.08 0.47 -0.75 4.13 4.00 1apgA1 VAL 18 HB 0.02 0.04 0.06 -0.04 2.12 2.21 1apgA1 VAL 18 HG13 -0.07 0.03 0.13 -0.04 0.97 1.03 1apgA1 VAL 18 HG23 -0.01 0.01 0.06 -0.04 0.95 0.98 1apgA1 GLN 19 H 0.04 0.12 -0.09 -0.55 8.47 8.00 1apgA1 GLN 19 HA 0.05 0.11 0.46 -0.75 4.36 4.22 1apgA1 GLN 19 HB2 0.04 -0.03 0.12 -0.04 2.15 2.24 1apgA1 GLN 19 HB3 0.04 0.06 -0.01 -0.04 2.02 2.07 1apgA1 GLN 19 HG2 0.03 0.06 0.04 -0.04 2.40 2.48 1apgA1 GLN 19 HG3 0.03 0.03 0.06 -0.04 2.39 2.47 1apgA1 GLN 19 HE21 0.01 0.05 0.05 -0.04 6.97 7.04 1apgA1 GLN 19 HE22 0.02 -0.01 0.07 -0.04 7.69 7.72 1apgA1 SER 20 H 0.11 0.11 -0.15 -0.55 8.46 7.98 1apgA1 SER 20 HA 0.12 0.05 0.23 -0.75 4.49 4.14 1apgA1 SER 20 HB2 0.29 0.04 0.04 -0.04 3.95 4.28 1apgA1 SER 20 HB3 0.11 0.03 0.09 -0.04 3.93 4.12 1apgA1 TYR 21 H 0.25 0.33 -0.32 -0.55 8.29 8.01 1apgA1 TYR 21 HA -0.20 0.06 0.54 -0.75 4.56 4.22 1apgA1 TYR 21 HB2 0.05 -0.01 0.06 -0.04 3.06 3.12 1apgA1 TYR 21 HB3 0.01 0.14 0.16 -0.04 2.98 3.25 1apgA1 TYR 21 HD2 -0.16 -0.01 -0.04 -0.04 7.15 6.90 1apgA1 TYR 21 HE2 -0.03 0.09 0.05 -0.04 6.85 6.92 1apgA1 THR 22 H 0.12 0.54 0.04 -0.55 8.28 8.43 1apgA1 THR 22 HA -0.11 0.02 0.43 -0.75 4.39 3.98 1apgA1 THR 22 HB 0.04 0.14 0.35 -0.04 4.32 4.81 1apgA1 THR 22 HG23 0.00 -0.01 -0.02 -0.04 1.22 1.15 1apgA1 ASN 23 H 0.03 0.65 0.02 -0.55 8.53 8.69 1apgA1 ASN 23 HA -0.00 0.01 0.24 -0.75 4.76 4.26 1apgA1 ASN 23 HB2 0.07 0.02 0.04 -0.04 2.88 2.97 1apgA1 ASN 23 HB3 0.05 0.01 0.03 -0.04 2.79 2.84 1apgA1 ASN 23 HD21 0.03 -0.03 -0.04 -0.04 7.03 6.96 1apgA1 ASN 23 HD22 0.05 0.01 -0.04 -0.04 7.74 7.72 1apgA1 PHE 24 H 0.03 0.28 -0.64 -0.55 8.34 7.46 1apgA1 PHE 24 HA -0.07 0.02 0.39 -0.75 4.62 4.21 1apgA1 PHE 24 HB2 -0.16 0.04 0.16 -0.04 3.15 3.15 1apgA1 PHE 24 HB3 -0.50 0.22 0.27 -0.04 3.06 3.01 1apgA1 PHE 24 HD2 -0.45 0.01 -0.05 -0.04 7.28 6.76 1apgA1 PHE 24 HE2 -0.09 0.02 -0.16 -0.04 7.38 7.11 1apgA1 PHE 24 HZ 0.01 -0.03 -0.13 -0.04 7.32 7.14 1apgA1 ILE 25 H -0.38 0.53 0.02 -0.55 8.25 7.87 1apgA1 ILE 25 HA -0.54 0.01 0.42 -0.75 4.18 3.31 1apgA1 ILE 25 HB -0.35 0.09 0.19 -0.04 1.89 1.78 1apgA1 ILE 25 HG12 -0.98 0.21 0.10 -0.04 1.49 0.78 1apgA1 ILE 25 HG13 -0.85 -0.07 -0.02 -0.04 1.21 0.23 1apgA1 ILE 25 HG23 -0.22 -0.01 -0.12 -0.04 0.93 0.54 1apgA1 ILE 25 HD13 -0.63 0.01 -0.03 -0.04 0.88 0.19 1apgA1 ARG 26 H -0.13 0.63 -0.01 -0.55 8.46 8.40 1apgA1 ARG 26 HA -0.07 0.03 0.40 -0.75 4.34 3.94 1apgA1 ARG 26 HB2 -0.03 0.07 0.09 -0.04 1.90 1.98 1apgA1 ARG 26 HB3 -0.02 -0.02 -0.03 -0.04 1.80 1.69 1apgA1 ARG 26 HG2 -0.03 -0.01 0.02 -0.04 1.67 1.61 1apgA1 ARG 26 HG3 -0.06 0.05 0.04 -0.04 1.67 1.66 1apgA1 ARG 26 HD2 -0.01 -0.05 -0.10 -0.04 3.22 3.02 1apgA1 ARG 26 HD3 -0.02 -0.05 -0.30 -0.04 3.22 2.81 1apgA1 ALA 27 H -0.05 0.46 -0.28 -0.55 8.40 7.98 1apgA1 ALA 27 HA -0.01 0.02 0.42 -0.75 4.34 4.01 1apgA1 ALA 27 HB3 0.04 0.04 0.10 -0.04 1.41 1.54 1apgA1 VAL 28 H -0.18 0.49 -0.09 -0.55 8.24 7.91 1apgA1 VAL 28 HA -0.06 0.02 0.39 -0.75 4.13 3.73 1apgA1 VAL 28 HB -0.30 0.11 0.18 -0.04 2.12 2.07 1apgA1 VAL 28 HG13 -0.15 -0.02 -0.14 -0.04 0.97 0.62 1apgA1 VAL 28 HG23 -0.42 0.05 -0.03 -0.04 0.95 0.51 1apgA1 ARG 29 H -0.12 0.63 -0.09 -0.55 8.46 8.33 1apgA1 ARG 29 HA -0.05 -0.01 0.29 -0.75 4.34 3.82 1apgA1 ARG 29 HB2 -0.08 0.20 0.21 -0.04 1.90 2.20 1apgA1 ARG 29 HB3 -0.04 -0.00 0.09 -0.04 1.80 1.81 1apgA1 ARG 29 HG2 -0.03 0.01 -0.01 -0.04 1.67 1.60 1apgA1 ARG 29 HG3 -0.05 -0.08 0.01 -0.04 1.67 1.50 1apgA1 ARG 29 HD2 -0.06 0.42 0.10 -0.04 3.22 3.64 1apgA1 ARG 29 HD3 -0.11 -0.04 0.04 -0.04 3.22 3.06 1apgA1 GLY 30 H -0.03 0.64 -0.06 -0.55 8.43 8.43 1apgA1 GLY 30 HA2 -0.00 -0.05 0.20 -0.51 4.01 3.66 1apgA1 GLY 30 HA3 -0.00 0.00 0.29 -0.51 4.01 3.79 1apgA1 ARG 31 H -0.01 0.30 -0.70 -0.55 8.46 7.50 1apgA1 ARG 31 HA 0.02 0.07 0.72 -0.75 4.34 4.39 1apgA1 ARG 31 HB2 0.02 0.31 0.13 -0.04 1.90 2.31 1apgA1 ARG 31 HB3 0.02 -0.02 0.01 -0.04 1.80 1.77 1apgA1 ARG 31 HG2 0.06 -0.09 -0.07 -0.04 1.67 1.52 1apgA1 ARG 31 HG3 0.05 -0.00 0.05 -0.04 1.67 1.72 1apgA1 ARG 31 HD2 0.06 -0.10 -0.01 -0.04 3.22 3.13 1apgA1 ARG 31 HD3 0.04 0.07 0.01 -0.04 3.22 3.30 1apgA1 LEU 32 H -0.00 0.44 0.05 -0.55 8.37 8.30 1apgA1 LEU 32 HA 0.00 -0.01 0.61 -0.75 4.35 4.21 1apgA1 LEU 32 HB2 0.00 0.14 0.17 -0.04 1.64 1.91 1apgA1 LEU 32 HB3 0.02 -0.06 0.00 -0.04 1.64 1.56 1apgA1 LEU 32 HG -0.01 0.15 -0.04 -0.04 1.64 1.69 1apgA1 LEU 32 HD13 -0.03 -0.04 -0.19 -0.04 0.93 0.62 1apgA1 LEU 32 HD23 0.01 -0.05 -0.10 -0.04 0.89 0.71 1apgA1 THR 33 H 0.01 0.39 -0.01 -0.55 8.28 8.12 1apgA1 THR 33 HA 0.02 0.17 0.92 -0.75 4.39 4.75 1apgA1 THR 33 HB 0.02 -0.29 -0.02 -0.04 4.32 3.99 1apgA1 THR 33 HG23 0.04 0.05 -0.22 -0.04 1.22 1.05 1apgA1 THR 34 H 0.02 0.11 0.11 -0.55 8.28 7.98 1apgA1 THR 34 HA 0.02 0.36 0.96 -0.75 4.39 4.97 1apgA1 THR 34 HB 0.01 -0.04 0.18 -0.04 4.32 4.43 1apgA1 THR 34 HG23 0.01 0.03 -0.04 -0.04 1.22 1.18 1apgA1 GLY 35 H 0.02 0.13 -0.13 -0.55 8.43 7.90 1apgA1 GLY 35 HA2 0.02 0.04 0.23 -0.51 4.01 3.79 1apgA1 GLY 35 HA3 0.02 0.11 0.27 -0.51 4.01 3.90 1apgA1 ALA 36 H 0.02 0.02 -0.64 -0.55 8.40 7.26 1apgA1 ALA 36 HA 0.02 0.12 0.43 -0.75 4.34 4.15 1apgA1 ALA 36 HB3 0.02 0.00 0.01 -0.04 1.41 1.41 1apgA1 ASP 37 H 0.04 0.08 -0.20 -0.55 8.40 7.77 1apgA1 ASP 37 HA 0.05 0.21 0.87 -0.75 4.63 5.01 1apgA1 ASP 37 HB2 0.08 -0.04 -0.16 -0.04 2.71 2.55 1apgA1 ASP 37 HB3 0.08 0.06 0.11 -0.04 2.70 2.92 1apgA1 VAL 38 H 0.05 0.29 -0.00 -0.55 8.24 8.03 1apgA1 VAL 38 HA 0.04 0.21 0.76 -0.75 4.13 4.39 1apgA1 VAL 38 HB 0.04 -0.03 0.02 -0.04 2.12 2.11 1apgA1 VAL 38 HG13 0.03 -0.03 -0.50 -0.04 0.97 0.43 1apgA1 VAL 38 HG23 0.03 -0.01 -0.28 -0.04 0.95 0.66 1apgA1 ARG 39 H 0.04 0.74 0.08 -0.55 8.46 8.77 1apgA1 ARG 39 HA 0.14 0.11 1.04 -0.75 4.34 4.87 1apgA1 ARG 39 HB2 0.02 0.03 0.06 -0.04 1.90 1.97 1apgA1 ARG 39 HB3 -0.02 0.04 -0.02 -0.04 1.80 1.75 1apgA1 ARG 39 HG2 0.36 0.13 0.01 -0.04 1.67 2.12 1apgA1 ARG 39 HG3 0.11 -0.09 -0.41 -0.04 1.67 1.25 1apgA1 ARG 39 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 1apgA1 ARG 39 HD3 0.21 0.02 -0.02 -0.04 3.22 3.40 1apgA1 HIS 40 H -0.02 0.29 0.13 -0.55 8.41 8.27 1apgA1 HIS 40 HA -0.04 0.03 0.34 -0.75 4.63 4.21 1apgA1 HIS 40 HB2 -0.15 0.21 0.29 -0.04 3.26 3.56 1apgA1 HIS 40 HB3 -0.10 -0.10 0.21 -0.04 3.20 3.17 1apgA1 HIS 40 HD2 -0.81 0.01 -0.26 -0.04 6.97 5.86 1apgA1 HIS 40 HE1 -0.17 0.06 0.08 -0.04 7.75 7.67 1apgA1 GLU 41 H 0.04 0.12 -0.19 -0.55 8.60 8.03 1apgA1 GLU 41 HA 0.03 -0.02 0.18 -0.75 4.29 3.73 1apgA1 GLU 41 HB2 0.04 0.22 -0.08 -0.04 2.09 2.23 1apgA1 GLU 41 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 1apgA1 GLU 41 HG2 0.03 0.00 0.01 -0.04 2.34 2.34 1apgA1 GLU 41 HG3 0.03 -0.07 -0.16 -0.04 2.34 2.10 1apgA1 ILE 42 H 0.03 0.31 -0.75 -0.55 8.25 7.30 1apgA1 ILE 42 HA 0.02 0.21 0.62 -0.75 4.18 4.27 1apgA1 ILE 42 HB -0.00 0.01 -0.03 -0.04 1.89 1.84 1apgA1 ILE 42 HG12 0.01 0.29 0.01 -0.04 1.49 1.76 1apgA1 ILE 42 HG13 0.02 -0.08 -0.12 -0.04 1.21 0.99 1apgA1 ILE 42 HG23 0.00 0.05 -0.38 -0.04 0.93 0.56 1apgA1 ILE 42 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.72 1apgA1 PRO 43 HA 0.04 0.08 0.77 -0.51 4.44 4.81 1apgA1 PRO 43 HB2 0.03 0.03 0.03 -0.04 2.28 2.33 1apgA1 PRO 43 HB3 0.03 -0.08 0.04 -0.04 2.02 1.97 1apgA1 PRO 43 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 1apgA1 PRO 43 HG3 0.02 -0.02 -0.01 -0.04 2.03 1.98 1apgA1 PRO 43 HD2 0.02 0.42 0.28 -0.04 3.68 4.36 1apgA1 PRO 43 HD3 0.02 0.26 0.26 -0.04 3.65 4.14 1apgA1 VAL 44 H 0.05 0.60 0.37 -0.55 8.24 8.71 1apgA1 VAL 44 HA 0.04 0.20 0.98 -0.75 4.13 4.61 1apgA1 VAL 44 HB 0.09 -0.06 0.08 -0.04 2.12 2.19 1apgA1 VAL 44 HG13 0.09 0.07 -0.13 -0.04 0.97 0.95 1apgA1 VAL 44 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.75 1apgA1 LEU 45 H 0.08 0.50 0.24 -0.55 8.37 8.65 1apgA1 LEU 45 HA 0.05 0.07 0.46 -0.75 4.35 4.18 1apgA1 LEU 45 HB2 0.09 -0.02 0.08 -0.04 1.64 1.75 1apgA1 LEU 45 HB3 0.06 0.21 0.13 -0.04 1.64 2.01 1apgA1 LEU 45 HG 0.18 0.05 -0.14 -0.04 1.64 1.69 1apgA1 LEU 45 HD13 0.29 0.03 -0.26 -0.04 0.93 0.95 1apgA1 LEU 45 HD23 0.09 0.01 -0.17 -0.04 0.89 0.78 1apgA1 PRO 46 HA -0.07 0.02 0.64 -0.51 4.44 4.52 1apgA1 PRO 46 HB2 -0.07 -0.05 -0.11 -0.04 2.28 2.01 1apgA1 PRO 46 HB3 -0.08 0.06 0.03 -0.04 2.02 1.99 1apgA1 PRO 46 HG2 -0.03 0.11 0.03 -0.04 2.03 2.11 1apgA1 PRO 46 HG3 -0.02 -0.03 0.05 -0.04 2.03 1.99 1apgA1 PRO 46 HD2 -0.01 0.23 0.14 -0.04 3.68 4.00 1apgA1 PRO 46 HD3 0.01 0.08 0.21 -0.04 3.65 3.92 1apgA1 ASN 47 H -0.26 0.19 0.14 -0.55 8.53 8.05 1apgA1 ASN 47 HA -0.37 0.13 0.57 -0.75 4.76 4.33 1apgA1 ASN 47 HB2 -1.84 0.12 0.03 -0.04 2.88 1.14 1apgA1 ASN 47 HB3 -0.53 0.02 0.15 -0.04 2.79 2.38 1apgA1 ASN 47 HD21 -0.14 0.02 -0.05 -0.04 7.03 6.82 1apgA1 ASN 47 HD22 -0.36 0.07 -0.03 -0.04 7.74 7.38 1apgA1 ARG 48 H -0.15 0.22 0.08 -0.55 8.46 8.06 1apgA1 ARG 48 HA -0.12 0.13 0.08 -0.75 4.34 3.67 1apgA1 ARG 48 HB2 -0.10 -0.01 0.05 -0.04 1.90 1.80 1apgA1 ARG 48 HB3 -0.09 0.05 0.06 -0.04 1.80 1.77 1apgA1 ARG 48 HG2 -0.07 0.03 -0.45 -0.04 1.67 1.14 1apgA1 ARG 48 HG3 -0.07 -0.05 -0.07 -0.04 1.67 1.44 1apgA1 ARG 48 HD2 -0.07 0.01 0.02 -0.04 3.22 3.14 1apgA1 ARG 48 HD3 -0.06 -0.01 -0.09 -0.04 3.22 3.02 1apgA1 VAL 49 H -0.15 -0.00 -0.54 -0.55 8.24 7.01 1apgA1 VAL 49 HA -0.06 0.10 0.62 -0.75 4.13 4.03 1apgA1 VAL 49 HB -0.09 -0.02 0.04 -0.04 2.12 2.00 1apgA1 VAL 49 HG13 -0.04 0.00 -0.06 -0.04 0.97 0.84 1apgA1 VAL 49 HG23 -0.05 -0.01 -0.04 -0.04 0.95 0.81 1apgA1 GLY 50 H -0.14 0.10 -0.14 -0.55 8.43 7.71 1apgA1 GLY 50 HA2 -0.05 0.12 0.52 -0.51 4.01 4.09 1apgA1 GLY 50 HA3 -0.07 -0.03 0.33 -0.51 4.01 3.72 1apgA1 LEU 51 H -0.06 0.40 -0.25 -0.55 8.37 7.92 1apgA1 LEU 51 HA -0.05 0.21 0.71 -0.75 4.35 4.47 1apgA1 LEU 51 HB2 -0.10 -0.04 -0.23 -0.04 1.64 1.22 1apgA1 LEU 51 HB3 -0.09 -0.03 -0.24 -0.04 1.64 1.24 1apgA1 LEU 51 HG -0.10 0.01 -0.21 -0.04 1.64 1.30 1apgA1 LEU 51 HD13 -0.13 -0.02 -0.26 -0.04 0.93 0.48 1apgA1 LEU 51 HD23 -0.05 0.03 0.05 -0.04 0.89 0.88 1apgA1 PRO 52 HA 0.02 0.09 0.63 -0.51 4.44 4.67 1apgA1 PRO 52 HB2 0.04 -0.05 0.01 -0.04 2.28 2.24 1apgA1 PRO 52 HB3 0.03 0.05 0.09 -0.04 2.02 2.14 1apgA1 PRO 52 HG2 0.01 0.08 0.02 -0.04 2.03 2.10 1apgA1 PRO 52 HG3 0.00 0.05 -0.02 -0.04 2.03 2.02 1apgA1 PRO 52 HD2 -0.00 0.11 0.16 -0.04 3.68 3.90 1apgA1 PRO 52 HD3 -0.02 0.19 0.02 -0.04 3.65 3.80 1apgA1 ILE 53 H 0.07 0.18 0.14 -0.55 8.25 8.09 1apgA1 ILE 53 HA 0.04 0.08 0.35 -0.75 4.18 3.90 1apgA1 ILE 53 HB 0.30 0.08 0.02 -0.04 1.89 2.25 1apgA1 ILE 53 HG12 0.05 0.07 0.03 -0.04 1.49 1.60 1apgA1 ILE 53 HG13 0.08 -0.03 0.13 -0.04 1.21 1.36 1apgA1 ILE 53 HG23 0.20 0.02 0.05 -0.04 0.93 1.16 1apgA1 ILE 53 HD13 0.09 -0.05 -0.07 -0.04 0.88 0.80 1apgA1 ASN 54 H 0.16 0.03 -0.38 -0.55 8.53 7.79 1apgA1 ASN 54 HA 0.54 0.16 0.55 -0.75 4.76 5.26 1apgA1 ASN 54 HB2 0.16 0.08 -0.04 -0.04 2.88 3.03 1apgA1 ASN 54 HB3 0.22 0.01 -0.01 -0.04 2.79 2.97 1apgA1 ASN 54 HD21 0.04 -0.03 -0.07 -0.04 7.03 6.94 1apgA1 ASN 54 HD22 0.07 0.07 -0.15 -0.04 7.74 7.69 1apgA1 GLN 55 H 0.09 0.51 -0.25 -0.55 8.47 8.28 1apgA1 GLN 55 HA 0.10 0.27 0.92 -0.75 4.36 4.90 1apgA1 GLN 55 HB2 0.01 0.03 0.08 -0.04 2.15 2.23 1apgA1 GLN 55 HB3 -0.01 0.00 0.04 -0.04 2.02 2.01 1apgA1 GLN 55 HG2 0.02 -0.02 0.02 -0.04 2.40 2.37 1apgA1 GLN 55 HG3 0.05 0.09 0.05 -0.04 2.39 2.54 1apgA1 GLN 55 HE21 0.04 -0.06 -0.07 -0.04 6.97 6.84 1apgA1 GLN 55 HE22 0.04 0.05 -0.04 -0.04 7.69 7.71 1apgA1 ARG 56 H -0.05 0.17 -0.21 -0.55 8.46 7.82 1apgA1 ARG 56 HA -0.31 0.03 0.23 -0.75 4.34 3.53 1apgA1 ARG 56 HB2 -0.23 0.01 -0.01 -0.04 1.90 1.63 1apgA1 ARG 56 HB3 -0.46 0.16 0.08 -0.04 1.80 1.53 1apgA1 ARG 56 HG2 -0.56 -0.02 -0.05 -0.04 1.67 1.00 1apgA1 ARG 56 HG3 -1.62 -0.06 -0.10 -0.04 1.67 -0.15 1apgA1 ARG 56 HD2 -0.33 0.01 -0.03 -0.04 3.22 2.82 1apgA1 ARG 56 HD3 -0.24 0.08 -0.09 -0.04 3.22 2.92 1apgA1 PHE 57 H -0.50 0.27 -0.12 -0.55 8.34 7.44 1apgA1 PHE 57 HA -0.20 0.09 1.15 -0.75 4.62 4.89 1apgA1 PHE 57 HB2 -1.04 0.00 -0.05 -0.04 3.15 2.03 1apgA1 PHE 57 HB3 -0.34 0.05 -0.02 -0.04 3.06 2.71 1apgA1 PHE 57 HD2 -0.32 0.10 -0.18 -0.04 7.28 6.83 1apgA1 PHE 57 HE2 -0.14 0.01 -0.14 -0.04 7.38 7.07 1apgA1 PHE 57 HZ -0.16 -0.07 -0.15 -0.04 7.32 6.90 1apgA1 ILE 58 H 0.05 0.45 0.27 -0.55 8.25 8.46 1apgA1 ILE 58 HA 0.05 0.24 0.94 -0.75 4.18 4.67 1apgA1 ILE 58 HB 0.07 0.06 -0.03 -0.04 1.89 1.95 1apgA1 ILE 58 HG12 0.03 -0.04 -0.12 -0.04 1.49 1.31 1apgA1 ILE 58 HG13 0.06 -0.15 -0.10 -0.04 1.21 0.98 1apgA1 ILE 58 HG23 0.03 0.02 -0.15 -0.04 0.93 0.78 1apgA1 ILE 58 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 1apgA1 LEU 59 H 0.13 0.74 0.25 -0.55 8.37 8.94 1apgA1 LEU 59 HA 0.16 0.16 0.83 -0.75 4.35 4.74 1apgA1 LEU 59 HB2 0.17 0.24 0.05 -0.04 1.64 2.05 1apgA1 LEU 59 HB3 0.19 -0.09 -0.09 -0.04 1.64 1.62 1apgA1 LEU 59 HG 0.23 -0.05 -0.15 -0.04 1.64 1.63 1apgA1 LEU 59 HD13 0.04 0.02 -0.27 -0.04 0.93 0.68 1apgA1 LEU 59 HD23 0.19 0.03 -0.10 -0.04 0.89 0.97 1apgA1 VAL 60 H 0.20 0.66 0.30 -0.55 8.24 8.85 1apgA1 VAL 60 HA 0.21 0.45 0.98 -0.75 4.13 5.01 1apgA1 VAL 60 HB 0.20 -0.05 0.22 -0.04 2.12 2.45 1apgA1 VAL 60 HG13 0.39 -0.03 -0.12 -0.04 0.97 1.17 1apgA1 VAL 60 HG23 0.15 0.00 -0.19 -0.04 0.95 0.87 1apgA1 GLU 61 H 0.15 0.54 0.21 -0.55 8.60 8.95 1apgA1 GLU 61 HA 0.13 0.22 0.97 -0.75 4.29 4.85 1apgA1 GLU 61 HB2 0.12 -0.00 -0.04 -0.04 2.09 2.13 1apgA1 GLU 61 HB3 0.10 -0.04 0.12 -0.04 1.99 2.12 1apgA1 GLU 61 HG2 0.06 0.06 -0.19 -0.04 2.34 2.22 1apgA1 GLU 61 HG3 0.08 -0.01 -0.09 -0.04 2.34 2.28 1apgA1 LEU 62 H 0.09 0.46 0.40 -0.55 8.37 8.78 1apgA1 LEU 62 HA 0.00 0.27 1.10 -0.75 4.35 4.97 1apgA1 LEU 62 HB2 0.05 -0.04 0.12 -0.04 1.64 1.72 1apgA1 LEU 62 HB3 0.02 -0.03 0.06 -0.04 1.64 1.65 1apgA1 LEU 62 HG 0.13 -0.02 -0.05 -0.04 1.64 1.65 1apgA1 LEU 62 HD13 0.13 -0.01 -0.19 -0.04 0.93 0.82 1apgA1 LEU 62 HD23 0.13 0.01 -0.03 -0.04 0.89 0.96 1apgA1 SER 63 H -0.10 0.31 0.43 -0.55 8.46 8.55 1apgA1 SER 63 HA -0.04 0.22 0.75 -0.75 4.49 4.66 1apgA1 SER 63 HB2 -0.03 0.07 0.11 -0.04 3.95 4.07 1apgA1 SER 63 HB3 -0.02 0.05 -0.05 -0.04 3.93 3.87 1apgA1 ASN 64 H -0.05 0.68 0.18 -0.55 8.53 8.80 1apgA1 ASN 64 HA -0.06 0.06 0.81 -0.75 4.76 4.82 1apgA1 ASN 64 HB2 -0.07 0.05 -0.09 -0.04 2.88 2.73 1apgA1 ASN 64 HB3 -0.04 -0.01 -0.31 -0.04 2.79 2.39 1apgA1 ASN 64 HD21 -0.07 0.10 -0.06 -0.04 7.03 6.97 1apgA1 ASN 64 HD22 -0.10 -0.06 -0.07 -0.04 7.74 7.47 1apgA1 HIS 65 H 0.03 0.18 -0.05 -0.55 8.41 8.03 1apgA1 HIS 65 HA -0.06 0.19 1.04 -0.75 4.63 5.04 1apgA1 HIS 65 HB2 -0.07 -0.07 0.18 -0.04 3.26 3.26 1apgA1 HIS 65 HB3 -0.05 0.07 0.18 -0.04 3.20 3.36 1apgA1 HIS 65 HD2 -0.04 0.03 0.00 -0.04 6.97 6.92 1apgA1 HIS 65 HE1 -0.05 0.04 -0.05 -0.04 7.75 7.65 1apgA1 ALA 66 H -0.03 0.35 -0.66 -0.55 8.40 7.52 1apgA1 ALA 66 HA -0.04 0.08 0.24 -0.75 4.34 3.87 1apgA1 ALA 66 HB3 -0.02 0.05 0.11 -0.04 1.41 1.51 1apgA1 GLU 67 H -0.10 0.12 0.10 -0.55 8.60 8.17 1apgA1 GLU 67 HA -0.11 0.04 0.48 -0.75 4.29 3.95 1apgA1 GLU 67 HB2 -0.07 -0.02 -0.75 -0.04 2.09 1.22 1apgA1 GLU 67 HB3 -0.13 0.05 -0.01 -0.04 1.99 1.85 1apgA1 GLU 67 HG2 -0.08 -0.00 0.02 -0.04 2.34 2.24 1apgA1 GLU 67 HG3 -0.05 -0.00 -0.08 -0.04 2.34 2.17 1apgA1 LEU 68 H -0.16 0.32 0.31 -0.55 8.37 8.30 1apgA1 LEU 68 HA -0.39 0.10 0.39 -0.75 4.35 3.69 1apgA1 LEU 68 HB2 -0.22 -0.02 -0.03 -0.04 1.64 1.33 1apgA1 LEU 68 HB3 -0.55 0.04 0.06 -0.04 1.64 1.15 1apgA1 LEU 68 HG -0.22 0.07 0.19 -0.04 1.64 1.64 1apgA1 LEU 68 HD13 -0.35 0.00 0.06 -0.04 0.93 0.60 1apgA1 LEU 68 HD23 -0.68 0.00 -0.02 -0.04 0.89 0.15 1apgA1 SER 69 H -0.22 0.25 0.27 -0.55 8.46 8.22 1apgA1 SER 69 HA -0.02 0.23 1.04 -0.75 4.49 4.99 1apgA1 SER 69 HB2 -0.02 0.00 -0.05 -0.04 3.95 3.83 1apgA1 SER 69 HB3 -0.00 -0.07 0.09 -0.04 3.93 3.91 1apgA1 VAL 70 H 0.06 0.80 0.44 -0.55 8.24 8.99 1apgA1 VAL 70 HA 0.15 0.22 0.90 -0.75 4.13 4.63 1apgA1 VAL 70 HB 0.10 -0.04 -0.17 -0.04 2.12 1.96 1apgA1 VAL 70 HG13 0.04 -0.02 -0.07 -0.04 0.97 0.88 1apgA1 VAL 70 HG23 0.28 -0.00 -0.01 -0.04 0.95 1.17 1apgA1 THR 71 H 0.12 0.58 0.35 -0.55 8.28 8.78 1apgA1 THR 71 HA 0.18 0.34 1.21 -0.75 4.39 5.36 1apgA1 THR 71 HB 0.10 -0.01 0.16 -0.04 4.32 4.54 1apgA1 THR 71 HG23 0.41 -0.01 -0.18 -0.04 1.22 1.40 1apgA1 LEU 72 H 0.21 0.56 0.35 -0.55 8.37 8.94 1apgA1 LEU 72 HA 0.32 0.16 0.85 -0.75 4.35 4.92 1apgA1 LEU 72 HB2 0.20 0.00 0.17 -0.04 1.64 1.97 1apgA1 LEU 72 HB3 0.21 0.01 -0.01 -0.04 1.64 1.81 1apgA1 LEU 72 HG 0.14 -0.01 0.03 -0.04 1.64 1.76 1apgA1 LEU 72 HD13 0.15 -0.01 -0.05 -0.04 0.93 0.98 1apgA1 LEU 72 HD23 0.14 -0.01 -0.08 -0.04 0.89 0.90 1apgA1 ALA 73 H 0.33 0.55 0.31 -0.55 8.40 9.04 1apgA1 ALA 73 HA 0.13 0.26 0.80 -0.75 4.34 4.79 1apgA1 ALA 73 HB3 -0.00 -0.02 -0.01 -0.04 1.41 1.34 1apgA1 LEU 74 H 0.13 0.77 0.29 -0.55 8.37 9.01 1apgA1 LEU 74 HA 0.16 0.13 0.51 -0.75 4.35 4.39 1apgA1 LEU 74 HB2 0.09 0.13 0.03 -0.04 1.64 1.85 1apgA1 LEU 74 HB3 0.07 -0.02 -0.21 -0.04 1.64 1.45 1apgA1 LEU 74 HG 0.08 0.01 -0.23 -0.04 1.64 1.45 1apgA1 LEU 74 HD13 0.13 -0.02 -0.28 -0.04 0.93 0.72 1apgA1 LEU 74 HD23 0.01 -0.00 -0.14 -0.04 0.89 0.72 1apgA1 ASP 75 H 0.19 0.29 0.04 -0.55 8.40 8.36 1apgA1 ASP 75 HA 0.06 0.26 0.89 -0.75 4.63 5.10 1apgA1 ASP 75 HB2 0.29 0.09 0.06 -0.04 2.71 3.11 1apgA1 ASP 75 HB3 0.14 -0.25 0.16 -0.04 2.70 2.71 1apgA1 VAL 76 H -0.18 0.69 0.25 -0.55 8.24 8.45 1apgA1 VAL 76 HA -0.01 0.01 0.27 -0.75 4.13 3.64 1apgA1 VAL 76 HB -0.17 0.12 0.09 -0.04 2.12 2.12 1apgA1 VAL 76 HG13 -0.05 0.08 -0.03 -0.04 0.97 0.93 1apgA1 VAL 76 HG23 -0.04 0.01 -0.09 -0.04 0.95 0.80 1apgA1 THR 77 H -0.11 0.08 -0.23 -0.55 8.28 7.48 1apgA1 THR 77 HA -0.01 0.22 0.28 -0.75 4.39 4.13 1apgA1 THR 77 HB -0.06 -0.02 0.04 -0.04 4.32 4.23 1apgA1 THR 77 HG23 -0.12 0.00 -0.26 -0.04 1.22 0.79 1apgA1 ASN 78 H 0.09 0.33 -0.25 -0.55 8.53 8.15 1apgA1 ASN 78 HA 0.46 0.13 0.53 -0.75 4.76 5.13 1apgA1 ASN 78 HB2 0.35 -0.03 0.14 -0.04 2.88 3.30 1apgA1 ASN 78 HB3 0.10 0.12 -0.25 -0.04 2.79 2.72 1apgA1 ASN 78 HD21 -0.59 -0.04 -0.06 -0.04 7.03 6.30 1apgA1 ASN 78 HD22 -0.33 0.02 -0.04 -0.04 7.74 7.35 1apgA1 ALA 79 H 0.11 0.35 0.02 -0.55 8.40 8.33 1apgA1 ALA 79 HA 0.06 0.05 0.18 -0.75 4.34 3.87 1apgA1 ALA 79 HB3 -0.10 0.02 -0.03 -0.04 1.41 1.26 1apgA1 TYR 80 H 0.27 0.12 -0.33 -0.55 8.29 7.80 1apgA1 TYR 80 HA 0.02 0.15 0.51 -0.75 4.56 4.49 1apgA1 TYR 80 HB2 0.07 -0.04 0.01 -0.04 3.06 3.06 1apgA1 TYR 80 HB3 0.08 0.01 -0.36 -0.04 2.98 2.67 1apgA1 TYR 80 HD2 0.02 0.17 -0.12 -0.04 7.15 7.18 1apgA1 TYR 80 HE2 0.04 -0.04 -0.05 -0.04 6.85 6.76 1apgA1 VAL 81 H -0.04 0.16 0.23 -0.55 8.24 8.04 1apgA1 VAL 81 HA 0.19 0.29 0.63 -0.75 4.13 4.48 1apgA1 VAL 81 HB 0.08 -0.04 0.25 -0.04 2.12 2.36 1apgA1 VAL 81 HG13 0.33 0.00 -0.01 -0.04 0.97 1.26 1apgA1 VAL 81 HG23 0.10 0.02 0.02 -0.04 0.95 1.05 1apgA1 VAL 82 H 0.23 0.63 0.39 -0.55 8.24 8.94 1apgA1 VAL 82 HA 0.37 0.06 0.80 -0.75 4.13 4.61 1apgA1 VAL 82 HB 0.06 -0.03 0.11 -0.04 2.12 2.23 1apgA1 VAL 82 HG13 0.26 0.06 -0.10 -0.04 0.97 1.15 1apgA1 VAL 82 HG23 -0.07 0.06 -0.09 -0.04 0.95 0.81 1apgA1 GLY 83 H 0.30 0.24 0.14 -0.55 8.43 8.56 1apgA1 GLY 83 HA2 0.17 -0.02 0.32 -0.51 4.01 3.98 1apgA1 GLY 83 HA3 0.44 0.19 0.92 -0.51 4.01 5.06 1apgA1 TYR 84 H 0.26 0.72 0.42 -0.55 8.29 9.14 1apgA1 TYR 84 HA 0.20 0.22 0.80 -0.75 4.56 5.03 1apgA1 TYR 84 HB2 0.06 0.03 -0.06 -0.04 3.06 3.05 1apgA1 TYR 84 HB3 0.18 -0.04 -0.31 -0.04 2.98 2.77 1apgA1 TYR 84 HD2 0.11 0.01 -0.12 -0.04 7.15 7.11 1apgA1 TYR 84 HE2 0.03 0.06 -0.14 -0.04 6.85 6.75 1apgA1 ARG 85 H -0.24 0.53 0.38 -0.55 8.46 8.57 1apgA1 ARG 85 HA -0.69 0.27 1.13 -0.75 4.34 4.30 1apgA1 ARG 85 HB2 -2.15 -0.04 0.01 -0.04 1.90 -0.31 1apgA1 ARG 85 HB3 -0.54 -0.06 0.15 -0.04 1.80 1.31 1apgA1 ARG 85 HG2 -0.26 0.02 -0.27 -0.04 1.67 1.12 1apgA1 ARG 85 HG3 -0.43 0.01 -0.16 -0.04 1.67 1.05 1apgA1 ARG 85 HD2 -0.06 -0.04 -0.07 -0.04 3.22 3.01 1apgA1 ARG 85 HD3 -0.06 -0.06 -0.10 -0.04 3.22 2.96 1apgA1 ALA 86 H -0.30 0.88 0.20 -0.55 8.40 8.63 1apgA1 ALA 86 HA 0.02 0.13 0.91 -0.75 4.34 4.65 1apgA1 ALA 86 HB3 -0.10 -0.00 0.07 -0.04 1.41 1.34 1apgA1 GLY 87 H 0.07 0.18 0.13 -0.55 8.43 8.27 1apgA1 GLY 87 HA2 0.07 0.05 0.36 -0.51 4.01 3.98 1apgA1 GLY 87 HA3 -0.01 -0.00 0.38 -0.51 4.01 3.87 1apgA1 ASN 88 H -0.04 0.13 0.25 -0.55 8.53 8.32 1apgA1 ASN 88 HA -0.05 0.11 0.54 -0.75 4.76 4.61 1apgA1 ASN 88 HB2 -0.04 -0.03 0.19 -0.04 2.88 2.97 1apgA1 ASN 88 HB3 -0.02 -0.03 0.13 -0.04 2.79 2.84 1apgA1 ASN 88 HD21 -0.01 0.06 -0.01 -0.04 7.03 7.02 1apgA1 ASN 88 HD22 -0.03 -0.05 0.05 -0.04 7.74 7.66 1apgA1 SER 89 H -0.15 0.53 -0.16 -0.55 8.46 8.13 1apgA1 SER 89 HA -0.25 0.21 1.06 -0.75 4.49 4.75 1apgA1 SER 89 HB2 -0.13 0.01 0.11 -0.04 3.95 3.89 1apgA1 SER 89 HB3 -0.44 0.06 0.06 -0.04 3.93 3.56 1apgA1 ALA 90 H -0.52 0.34 0.23 -0.55 8.40 7.90 1apgA1 ALA 90 HA -0.70 0.29 1.08 -0.75 4.34 4.25 1apgA1 ALA 90 HB3 -0.52 -0.02 0.03 -0.04 1.41 0.86 1apgA1 TYR 91 H -0.63 0.69 0.36 -0.55 8.29 8.16 1apgA1 TYR 91 HA -0.54 0.35 1.02 -0.75 4.56 4.63 1apgA1 TYR 91 HB2 -0.42 -0.05 0.12 -0.04 3.06 2.66 1apgA1 TYR 91 HB3 -0.69 -0.02 0.02 -0.04 2.98 2.25 1apgA1 TYR 91 HD2 -0.61 -0.00 -0.11 -0.04 7.15 6.38 1apgA1 TYR 91 HE2 -0.34 -0.00 -0.11 -0.04 6.85 6.36 1apgA1 PHE 92 H -0.34 0.62 0.38 -0.55 8.34 8.46 1apgA1 PHE 92 HA -0.00 0.15 1.26 -0.75 4.62 5.27 1apgA1 PHE 92 HB2 -0.05 -0.07 0.07 -0.04 3.15 3.06 1apgA1 PHE 92 HB3 0.01 0.19 0.04 -0.04 3.06 3.26 1apgA1 PHE 92 HD2 0.00 0.02 -0.11 -0.04 7.28 7.16 1apgA1 PHE 92 HE2 0.11 -0.02 -0.14 -0.04 7.38 7.29 1apgA1 PHE 92 HZ 0.11 -0.13 -0.06 -0.04 7.32 7.19 1apgA1 PHE 93 H 0.22 0.36 0.09 -0.55 8.34 8.46 1apgA1 PHE 93 HA 0.25 -0.00 0.46 -0.75 4.62 4.57 1apgA1 PHE 93 HB2 0.09 0.08 0.05 -0.04 3.15 3.33 1apgA1 PHE 93 HB3 0.06 -0.12 -0.02 -0.04 3.06 2.94 1apgA1 PHE 93 HD2 -0.11 0.08 -0.22 -0.04 7.28 6.99 1apgA1 PHE 93 HE2 -0.41 0.01 -0.12 -0.04 7.38 6.82 1apgA1 PHE 93 HZ -1.72 -0.02 -0.06 -0.04 7.32 5.48 1apgA1 HIS 94 H 0.32 0.37 0.15 -0.55 8.41 8.69 1apgA1 HIS 94 HA 0.10 0.10 0.28 -0.75 4.63 4.36 1apgA1 HIS 94 HB2 0.08 0.23 -0.17 -0.04 3.26 3.36 1apgA1 HIS 94 HB3 0.08 -0.14 -0.20 -0.04 3.20 2.90 1apgA1 HIS 94 HD2 0.06 0.02 0.01 -0.04 6.97 7.02 1apgA1 HIS 94 HE1 0.04 -0.11 -0.02 -0.04 7.75 7.61 1apgA1 PRO 95 HA -0.06 -0.06 0.48 -0.51 4.44 4.29 1apgA1 PRO 95 HB2 -0.12 -0.06 0.03 -0.04 2.28 2.08 1apgA1 PRO 95 HB3 -0.09 0.06 -0.04 -0.04 2.02 1.92 1apgA1 PRO 95 HG2 -0.21 0.00 0.09 -0.04 2.03 1.87 1apgA1 PRO 95 HG3 -0.10 0.05 0.06 -0.04 2.03 2.01 1apgA1 PRO 95 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 1apgA1 PRO 95 HD3 -0.01 0.28 0.19 -0.04 3.65 4.06 1apgA1 ASP 96 H -0.07 0.08 0.14 -0.55 8.40 8.00 1apgA1 ASP 96 HA -0.10 0.26 0.79 -0.75 4.63 4.83 1apgA1 ASP 96 HB2 -0.02 -0.05 0.12 -0.04 2.71 2.72 1apgA1 ASP 96 HB3 0.01 -0.01 0.19 -0.04 2.70 2.85 1apgA1 ASN 97 H -0.08 0.27 -0.05 -0.55 8.53 8.12 1apgA1 ASN 97 HA -0.03 0.15 0.35 -0.75 4.76 4.48 1apgA1 ASN 97 HB2 -0.03 -0.01 0.16 -0.04 2.88 2.96 1apgA1 ASN 97 HB3 -0.03 0.23 0.01 -0.04 2.79 2.96 1apgA1 ASN 97 HD21 -0.06 0.05 -0.04 -0.04 7.03 6.94 1apgA1 ASN 97 HD22 -0.05 0.10 -0.14 -0.04 7.74 7.61 1apgA1 GLN 98 H -0.02 0.22 0.12 -0.55 8.47 8.24 1apgA1 GLN 98 HA -0.03 0.11 0.30 -0.75 4.36 3.99 1apgA1 GLN 98 HB2 -0.01 0.03 0.13 -0.04 2.15 2.26 1apgA1 GLN 98 HB3 -0.02 0.01 0.10 -0.04 2.02 2.06 1apgA1 GLN 98 HG2 -0.01 0.03 -0.10 -0.04 2.40 2.28 1apgA1 GLN 98 HG3 -0.01 0.01 0.07 -0.04 2.39 2.41 1apgA1 GLN 98 HE21 -0.00 0.02 -0.00 -0.04 6.97 6.94 1apgA1 GLN 98 HE22 -0.00 0.02 -0.01 -0.04 7.69 7.66 1apgA1 GLU 99 H -0.03 0.07 -0.14 -0.55 8.60 7.94 1apgA1 GLU 99 HA -0.02 0.14 0.40 -0.75 4.29 4.05 1apgA1 GLU 99 HB2 -0.03 -0.07 0.11 -0.04 2.09 2.06 1apgA1 GLU 99 HB3 -0.04 0.09 -0.01 -0.04 1.99 2.00 1apgA1 GLU 99 HG2 -0.02 0.04 0.05 -0.04 2.34 2.38 1apgA1 GLU 99 HG3 -0.02 -0.05 0.03 -0.04 2.34 2.26 1apgA1 ASP 100 H -0.04 0.06 -0.15 -0.55 8.40 7.72 1apgA1 ASP 100 HA -0.02 0.08 0.31 -0.75 4.63 4.24 1apgA1 ASP 100 HB2 -0.05 -0.00 0.12 -0.04 2.71 2.73 1apgA1 ASP 100 HB3 -0.04 0.07 0.02 -0.04 2.70 2.71 1apgA1 ALA 101 H -0.07 0.28 -0.24 -0.55 8.40 7.83 1apgA1 ALA 101 HA -0.10 0.04 0.39 -0.75 4.34 3.91 1apgA1 ALA 101 HB3 -0.06 0.05 0.06 -0.04 1.41 1.43 1apgA1 GLU 102 H -0.06 0.34 -0.18 -0.55 8.60 8.16 1apgA1 GLU 102 HA -0.07 0.02 0.39 -0.75 4.29 3.87 1apgA1 GLU 102 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.11 1apgA1 GLU 102 HB3 -0.03 0.21 0.27 -0.04 1.99 2.40 1apgA1 GLU 102 HG2 0.02 0.02 -0.24 -0.04 2.34 2.10 1apgA1 GLU 102 HG3 0.05 -0.02 -0.02 -0.04 2.34 2.30 1apgA1 ALA 103 H -0.09 0.38 -0.11 -0.55 8.40 8.03 1apgA1 ALA 103 HA -0.27 0.03 0.23 -0.75 4.34 3.57 1apgA1 ALA 103 HB3 0.10 -0.00 0.06 -0.04 1.41 1.52 1apgA1 ILE 104 H -0.22 0.52 -0.18 -0.55 8.25 7.82 1apgA1 ILE 104 HA -0.63 -0.03 0.30 -0.75 4.18 3.07 1apgA1 ILE 104 HB -0.27 0.27 0.17 -0.04 1.89 2.03 1apgA1 ILE 104 HG12 -0.86 -0.03 0.04 -0.04 1.49 0.60 1apgA1 ILE 104 HG13 -0.55 -0.06 0.00 -0.04 1.21 0.56 1apgA1 ILE 104 HG23 -0.47 0.01 -0.04 -0.04 0.93 0.39 1apgA1 ILE 104 HD13 -0.15 0.00 -0.01 -0.04 0.88 0.69 1apgA1 THR 105 H -0.35 0.41 -0.33 -0.55 8.28 7.46 1apgA1 THR 105 HA -0.10 -0.02 0.39 -0.75 4.39 3.91 1apgA1 THR 105 HB -0.16 0.23 0.08 -0.04 4.32 4.43 1apgA1 THR 105 HG23 0.03 -0.02 0.09 -0.04 1.22 1.28 1apgA1 HIS 106 H -0.33 0.35 -0.50 -0.55 8.41 7.39 1apgA1 HIS 106 HA -0.04 0.21 0.95 -0.75 4.63 5.00 1apgA1 HIS 106 HB2 -0.08 0.06 0.06 -0.04 3.26 3.27 1apgA1 HIS 106 HB3 -0.32 -0.06 0.18 -0.04 3.20 2.95 1apgA1 HIS 106 HD2 0.07 -0.10 0.04 -0.04 6.97 6.95 1apgA1 HIS 106 HE1 0.02 -0.03 -0.06 -0.04 7.75 7.65 1apgA1 LEU 107 H -0.19 0.34 -0.05 -0.55 8.37 7.93 1apgA1 LEU 107 HA -0.18 0.16 0.38 -0.75 4.35 3.95 1apgA1 LEU 107 HB2 -0.36 0.29 0.20 -0.04 1.64 1.72 1apgA1 LEU 107 HB3 -0.57 -0.06 -0.04 -0.04 1.64 0.93 1apgA1 LEU 107 HG -0.49 -0.06 -0.10 -0.04 1.64 0.95 1apgA1 LEU 107 HD13 -0.56 0.01 -0.13 -0.04 0.93 0.21 1apgA1 LEU 107 HD23 -1.22 0.01 -0.07 -0.04 0.89 -0.43 1apgA1 PHE 108 H 0.22 0.18 -0.10 -0.55 8.34 8.08 1apgA1 PHE 108 HA 0.09 0.22 0.83 -0.75 4.62 5.01 1apgA1 PHE 108 HB2 0.02 -0.01 0.07 -0.04 3.15 3.20 1apgA1 PHE 108 HB3 0.02 -0.02 0.05 -0.04 3.06 3.07 1apgA1 PHE 108 HD2 0.13 0.01 -0.10 -0.04 7.28 7.28 1apgA1 PHE 108 HE2 0.17 -0.01 -0.19 -0.04 7.38 7.30 1apgA1 PHE 108 HZ 0.13 0.07 -0.15 -0.04 7.32 7.33 1apgA1 THR 109 H 0.12 0.33 -0.50 -0.55 8.28 7.68 1apgA1 THR 109 HA 0.10 0.08 0.28 -0.75 4.39 4.09 1apgA1 THR 109 HB 0.14 -0.01 -0.03 -0.04 4.32 4.38 1apgA1 THR 109 HG23 0.08 0.01 -0.09 -0.04 1.22 1.19 1apgA1 ASP 110 H 0.12 -0.01 -0.47 -0.55 8.40 7.49 1apgA1 ASP 110 HA 0.05 0.06 0.31 -0.75 4.63 4.29 1apgA1 ASP 110 HB2 0.08 -0.02 -0.08 -0.04 2.71 2.65 1apgA1 ASP 110 HB3 0.04 -0.02 -0.06 -0.04 2.70 2.62 1apgA1 VAL 111 H 0.06 0.37 -0.24 -0.55 8.24 7.88 1apgA1 VAL 111 HA -0.02 -0.02 -0.01 -0.75 4.13 3.32 1apgA1 VAL 111 HB -0.13 0.10 -0.06 -0.04 2.12 1.99 1apgA1 VAL 111 HG13 -0.10 -0.03 -0.24 -0.04 0.97 0.56 1apgA1 VAL 111 HG23 -0.08 0.05 -0.20 -0.04 0.95 0.68 1apgA1 GLN 112 H -0.07 0.20 0.23 -0.55 8.47 8.28 1apgA1 GLN 112 HA -0.05 0.06 0.44 -0.75 4.36 4.06 1apgA1 GLN 112 HB2 -0.07 0.06 0.25 -0.04 2.15 2.35 1apgA1 GLN 112 HB3 -0.07 -0.01 0.02 -0.04 2.02 1.92 1apgA1 GLN 112 HG2 -0.03 -0.04 0.08 -0.04 2.40 2.37 1apgA1 GLN 112 HG3 -0.03 0.01 0.10 -0.04 2.39 2.43 1apgA1 GLN 112 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 1apgA1 GLN 112 HE22 -0.02 -0.00 0.03 -0.04 7.69 7.66 1apgA1 ASN 113 H -0.18 0.20 0.03 -0.55 8.53 8.03 1apgA1 ASN 113 HA -0.17 0.09 0.04 -0.75 4.76 3.96 1apgA1 ASN 113 HB2 -0.19 0.00 -0.07 -0.04 2.88 2.58 1apgA1 ASN 113 HB3 -0.42 -0.00 -0.01 -0.04 2.79 2.32 1apgA1 ASN 113 HD21 -0.07 -0.09 0.11 -0.04 7.03 6.93 1apgA1 ASN 113 HD22 -0.09 0.36 0.34 -0.04 7.74 8.31 1apgA1 ARG 114 H -0.23 0.17 0.10 -0.55 8.46 7.95 1apgA1 ARG 114 HA -0.46 0.08 0.70 -0.75 4.34 3.90 1apgA1 ARG 114 HB2 -0.05 0.01 -0.09 -0.04 1.90 1.73 1apgA1 ARG 114 HB3 -0.17 -0.02 0.02 -0.04 1.80 1.59 1apgA1 ARG 114 HG2 -0.06 0.04 0.01 -0.04 1.67 1.62 1apgA1 ARG 114 HG3 -0.03 -0.00 0.04 -0.04 1.67 1.63 1apgA1 ARG 114 HD2 0.20 -0.03 -0.12 -0.04 3.22 3.23 1apgA1 ARG 114 HD3 0.08 0.07 -0.06 -0.04 3.22 3.26 1apgA1 TYR 115 H -0.43 0.69 0.38 -0.55 8.29 8.38 1apgA1 TYR 115 HA -0.14 0.15 0.93 -0.75 4.56 4.75 1apgA1 TYR 115 HB2 -0.40 -0.02 0.22 -0.04 3.06 2.82 1apgA1 TYR 115 HB3 -0.10 -0.03 -0.00 -0.04 2.98 2.81 1apgA1 TYR 115 HD2 -0.51 0.00 0.02 -0.04 7.15 6.63 1apgA1 TYR 115 HE2 -0.17 -0.04 -0.00 -0.04 6.85 6.60 1apgA1 THR 116 H 0.04 0.21 0.13 -0.55 8.28 8.11 1apgA1 THR 116 HA 0.01 0.13 1.00 -0.75 4.39 4.77 1apgA1 THR 116 HB 0.10 -0.03 0.12 -0.04 4.32 4.48 1apgA1 THR 116 HG23 0.17 0.07 -0.11 -0.04 1.22 1.31 1apgA1 PHE 117 H -0.08 0.67 0.27 -0.55 8.34 8.65 1apgA1 PHE 117 HA -0.06 0.03 0.38 -0.75 4.62 4.21 1apgA1 PHE 117 HB2 -0.33 0.04 0.13 -0.04 3.15 2.95 1apgA1 PHE 117 HB3 -1.05 -0.25 0.12 -0.04 3.06 1.84 1apgA1 PHE 117 HD2 -0.23 -0.02 -0.25 -0.04 7.28 6.74 1apgA1 PHE 117 HE2 -0.23 0.00 -0.18 -0.04 7.38 6.94 1apgA1 PHE 117 HZ -0.13 0.02 -0.12 -0.04 7.32 7.05 1apgA1 ALA 118 H 0.08 0.05 0.19 -0.55 8.40 8.17 1apgA1 ALA 118 HA -0.11 0.21 0.75 -0.75 4.34 4.43 1apgA1 ALA 118 HB3 0.11 -0.00 0.11 -0.04 1.41 1.58 1apgA1 PHE 119 H -0.30 -0.03 0.02 -0.55 8.34 7.48 1apgA1 PHE 119 HA 0.03 0.19 0.72 -0.75 4.62 4.80 1apgA1 PHE 119 HB2 -0.01 -0.02 0.12 -0.04 3.15 3.20 1apgA1 PHE 119 HB3 0.01 0.02 0.02 -0.04 3.06 3.06 1apgA1 PHE 119 HD2 -0.01 0.11 -0.12 -0.04 7.28 7.22 1apgA1 PHE 119 HE2 -0.19 0.02 -0.08 -0.04 7.38 7.09 1apgA1 PHE 119 HZ -0.88 0.03 -0.08 -0.04 7.32 6.34 1apgA1 GLY 120 H 0.21 0.10 0.18 -0.55 8.43 8.38 1apgA1 GLY 120 HA2 0.11 0.25 0.78 -0.51 4.01 4.64 1apgA1 GLY 120 HA3 0.06 0.02 0.33 -0.51 4.01 3.91 1apgA1 GLY 121 H -0.34 0.25 0.10 -0.55 8.43 7.89 1apgA1 GLY 121 HA2 -1.45 0.12 0.47 -0.51 4.01 2.65 1apgA1 GLY 121 HA3 -1.47 0.13 0.29 -0.51 4.01 2.46 1apgA1 ASN 122 H -0.15 -0.00 -0.38 -0.55 8.53 7.45 1apgA1 ASN 122 HA -0.08 0.10 0.56 -0.75 4.76 4.59 1apgA1 ASN 122 HB2 0.04 0.05 0.08 -0.04 2.88 3.00 1apgA1 ASN 122 HB3 0.02 0.08 0.09 -0.04 2.79 2.94 1apgA1 ASN 122 HD21 0.03 0.08 0.04 -0.04 7.03 7.13 1apgA1 ASN 122 HD22 0.03 -0.00 -0.04 -0.04 7.74 7.69 1apgA1 TYR 123 H -0.02 0.23 0.20 -0.55 8.29 8.14 1apgA1 TYR 123 HA -0.08 0.09 0.29 -0.75 4.56 4.11 1apgA1 TYR 123 HB2 -0.04 -0.01 0.12 -0.04 3.06 3.09 1apgA1 TYR 123 HB3 -0.04 -0.01 -0.05 -0.04 2.98 2.84 1apgA1 TYR 123 HD2 -0.05 -0.04 0.07 -0.04 7.15 7.10 1apgA1 TYR 123 HE2 -0.06 0.06 0.05 -0.04 6.85 6.85 1apgA1 ASP 124 H 0.09 0.11 -0.24 -0.55 8.40 7.81 1apgA1 ASP 124 HA 0.03 0.06 0.32 -0.75 4.63 4.29 1apgA1 ASP 124 HB2 0.03 -0.06 0.07 -0.04 2.71 2.71 1apgA1 ASP 124 HB3 0.02 0.06 -0.01 -0.04 2.70 2.72 1apgA1 ARG 125 H 0.01 0.26 -0.15 -0.55 8.46 8.03 1apgA1 ARG 125 HA -0.02 0.04 0.35 -0.75 4.34 3.95 1apgA1 ARG 125 HB2 0.02 -0.06 0.15 -0.04 1.90 1.96 1apgA1 ARG 125 HB3 -0.01 0.23 0.13 -0.04 1.80 2.11 1apgA1 ARG 125 HG2 0.14 -0.11 0.10 -0.04 1.67 1.76 1apgA1 ARG 125 HG3 -0.05 -0.01 0.04 -0.04 1.67 1.61 1apgA1 ARG 125 HD2 0.07 0.04 0.05 -0.04 3.22 3.35 1apgA1 ARG 125 HD3 0.02 0.02 0.05 -0.04 3.22 3.27 1apgA1 LEU 126 H -0.05 0.39 -0.16 -0.55 8.37 7.99 1apgA1 LEU 126 HA -0.13 -0.01 0.27 -0.75 4.35 3.73 1apgA1 LEU 126 HB2 -0.07 0.03 0.03 -0.04 1.64 1.59 1apgA1 LEU 126 HB3 -0.01 0.02 -0.03 -0.04 1.64 1.57 1apgA1 LEU 126 HG 0.01 -0.03 0.03 -0.04 1.64 1.61 1apgA1 LEU 126 HD13 -0.16 -0.04 -0.10 -0.04 0.93 0.59 1apgA1 LEU 126 HD23 -0.25 -0.00 -0.12 -0.04 0.89 0.48 1apgA1 GLU 127 H 0.01 0.57 -0.24 -0.55 8.60 8.40 1apgA1 GLU 127 HA 0.01 0.13 0.42 -0.75 4.29 4.10 1apgA1 GLU 127 HB2 0.02 0.11 0.12 -0.04 2.09 2.29 1apgA1 GLU 127 HB3 0.00 -0.05 -0.05 -0.04 1.99 1.85 1apgA1 GLU 127 HG2 0.03 -0.06 0.16 -0.04 2.34 2.43 1apgA1 GLU 127 HG3 0.10 0.07 0.02 -0.04 2.34 2.48 1apgA1 GLN 128 H -0.03 0.45 -0.10 -0.55 8.47 8.24 1apgA1 GLN 128 HA -0.02 0.01 0.47 -0.75 4.36 4.06 1apgA1 GLN 128 HB2 -0.02 0.03 0.14 -0.04 2.15 2.26 1apgA1 GLN 128 HB3 -0.05 0.14 0.26 -0.04 2.02 2.34 1apgA1 GLN 128 HG2 -0.04 0.01 -0.18 -0.04 2.40 2.16 1apgA1 GLN 128 HG3 -0.02 -0.03 0.04 -0.04 2.39 2.33 1apgA1 GLN 128 HE21 -0.00 -0.03 -0.01 -0.04 6.97 6.89 1apgA1 GLN 128 HE22 -0.03 0.04 0.05 -0.04 7.69 7.70 1apgA1 LEU 129 H -0.10 0.59 -0.03 -0.55 8.37 8.28 1apgA1 LEU 129 HA -0.11 0.03 0.38 -0.75 4.35 3.91 1apgA1 LEU 129 HB2 -0.26 0.09 0.10 -0.04 1.64 1.52 1apgA1 LEU 129 HB3 -0.28 -0.02 -0.07 -0.04 1.64 1.23 1apgA1 LEU 129 HG -0.31 -0.04 -0.02 -0.04 1.64 1.23 1apgA1 LEU 129 HD13 -0.11 0.02 -0.05 -0.04 0.93 0.75 1apgA1 LEU 129 HD23 -0.67 -0.00 -0.09 -0.04 0.89 0.09 1apgA1 ALA 130 H -0.06 0.46 -0.21 -0.55 8.40 8.04 1apgA1 ALA 130 HA -0.04 -0.00 0.53 -0.75 4.34 4.07 1apgA1 ALA 130 HB3 -0.02 -0.02 0.03 -0.04 1.41 1.37 1apgA1 GLY 131 H -0.04 0.29 -0.77 -0.55 8.43 7.36 1apgA1 GLY 131 HA2 -0.02 0.02 0.31 -0.51 4.01 3.81 1apgA1 GLY 131 HA3 -0.02 -0.04 0.37 -0.51 4.01 3.81 1apgA1 ASN 132 H -0.01 0.60 -0.09 -0.55 8.53 8.48 1apgA1 ASN 132 HA -0.01 0.01 0.59 -0.75 4.76 4.60 1apgA1 ASN 132 HB2 -0.01 0.22 -0.51 -0.04 2.88 2.54 1apgA1 ASN 132 HB3 -0.00 -0.11 -0.25 -0.04 2.79 2.39 1apgA1 ASN 132 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.88 1apgA1 ASN 132 HD22 -0.01 0.09 -0.11 -0.04 7.74 7.67 1apgA1 LEU 133 H -0.01 0.17 0.11 -0.55 8.37 8.09 1apgA1 LEU 133 HA -0.01 0.14 0.68 -0.75 4.35 4.41 1apgA1 LEU 133 HB2 -0.01 0.05 0.13 -0.04 1.64 1.77 1apgA1 LEU 133 HB3 -0.02 -0.14 -0.04 -0.04 1.64 1.39 1apgA1 LEU 133 HG -0.02 -0.00 0.01 -0.04 1.64 1.58 1apgA1 LEU 133 HD13 -0.01 0.03 -0.11 -0.04 0.93 0.80 1apgA1 LEU 133 HD23 -0.02 0.02 -0.03 -0.04 0.89 0.82 1apgA1 ARG 134 H -0.01 0.19 0.13 -0.55 8.46 8.22 1apgA1 ARG 134 HA 0.01 0.07 0.38 -0.75 4.34 4.05 1apgA1 ARG 134 HB2 -0.09 -0.05 0.08 -0.04 1.90 1.79 1apgA1 ARG 134 HB3 -0.08 0.08 -0.09 -0.04 1.80 1.67 1apgA1 ARG 134 HG2 0.01 0.06 0.05 -0.04 1.67 1.75 1apgA1 ARG 134 HG3 0.04 -0.01 0.07 -0.04 1.67 1.73 1apgA1 ARG 134 HD2 -0.30 0.03 -0.02 -0.04 3.22 2.89 1apgA1 ARG 134 HD3 -0.83 0.01 0.01 -0.04 3.22 2.37 1apgA1 GLU 135 H -0.03 0.00 -0.57 -0.55 8.60 7.46 1apgA1 GLU 135 HA -0.02 0.25 0.69 -0.75 4.29 4.45 1apgA1 GLU 135 HB2 -0.02 -0.04 -0.07 -0.04 2.09 1.92 1apgA1 GLU 135 HB3 -0.02 0.07 0.09 -0.04 1.99 2.09 1apgA1 GLU 135 HG2 -0.03 0.00 -0.04 -0.04 2.34 2.23 1apgA1 GLU 135 HG3 -0.04 0.05 -0.11 -0.04 2.34 2.20 1apgA1 ASN 136 H -0.01 0.53 -0.04 -0.55 8.53 8.46 1apgA1 ASN 136 HA -0.01 0.15 0.84 -0.75 4.76 4.99 1apgA1 ASN 136 HB2 -0.01 0.05 0.09 -0.04 2.88 2.98 1apgA1 ASN 136 HB3 -0.01 -0.01 0.03 -0.04 2.79 2.77 1apgA1 ASN 136 HD21 -0.01 -0.04 -0.08 -0.04 7.03 6.86 1apgA1 ASN 136 HD22 -0.01 0.13 -0.08 -0.04 7.74 7.74 1apgA1 ILE 137 H -0.00 0.03 -0.08 -0.55 8.25 7.64 1apgA1 ILE 137 HA 0.00 0.04 0.46 -0.75 4.18 3.92 1apgA1 ILE 137 HB 0.02 -0.00 0.03 -0.04 1.89 1.89 1apgA1 ILE 137 HG12 0.01 0.05 -0.12 -0.04 1.49 1.38 1apgA1 ILE 137 HG13 0.01 -0.07 -0.23 -0.04 1.21 0.88 1apgA1 ILE 137 HG23 0.02 0.04 -0.08 -0.04 0.93 0.86 1apgA1 ILE 137 HD13 0.02 0.00 -0.17 -0.04 0.88 0.70 1apgA1 GLU 138 H 0.00 0.09 0.08 -0.55 8.60 8.23 1apgA1 GLU 138 HA -0.00 0.20 0.46 -0.75 4.29 4.19 1apgA1 GLU 138 HB2 -0.00 -0.05 -0.08 -0.04 2.09 1.92 1apgA1 GLU 138 HB3 -0.00 -0.06 -0.19 -0.04 1.99 1.70 1apgA1 GLU 138 HG2 -0.00 -0.01 -0.29 -0.04 2.34 1.99 1apgA1 GLU 138 HG3 -0.00 0.07 -0.10 -0.04 2.34 2.27 1apgA1 LEU 139 H -0.01 0.58 0.19 -0.55 8.37 8.59 1apgA1 LEU 139 HA 0.00 0.12 0.72 -0.75 4.35 4.44 1apgA1 LEU 139 HB2 -0.01 0.07 0.05 -0.04 1.64 1.70 1apgA1 LEU 139 HB3 -0.01 -0.06 0.07 -0.04 1.64 1.60 1apgA1 LEU 139 HG 0.00 0.09 -0.17 -0.04 1.64 1.52 1apgA1 LEU 139 HD13 -0.01 -0.01 -0.04 -0.04 0.93 0.83 1apgA1 LEU 139 HD23 0.03 0.01 -0.12 -0.04 0.89 0.77 1apgA1 GLY 140 H -0.01 0.22 0.17 -0.55 8.43 8.27 1apgA1 GLY 140 HA2 -0.05 0.05 0.34 -0.51 4.01 3.84 1apgA1 GLY 140 HA3 -0.02 0.31 0.76 -0.51 4.01 4.55 1apgA1 ASN 141 H -0.03 0.25 0.11 -0.55 8.53 8.31 1apgA1 ASN 141 HA 0.02 0.05 0.29 -0.75 4.76 4.37 1apgA1 ASN 141 HB2 -0.02 0.03 0.16 -0.04 2.88 3.01 1apgA1 ASN 141 HB3 -0.01 0.02 0.18 -0.04 2.79 2.94 1apgA1 ASN 141 HD21 -0.04 0.34 0.17 -0.04 7.03 7.47 1apgA1 ASN 141 HD22 -0.02 0.02 0.09 -0.04 7.74 7.79 1apgA1 GLY 142 H -0.01 0.14 -0.05 -0.55 8.43 7.97 1apgA1 GLY 142 HA2 -0.01 0.03 0.32 -0.51 4.01 3.84 1apgA1 GLY 142 HA3 -0.01 0.10 0.23 -0.51 4.01 3.82 1apgA1 PRO 143 HA -0.00 0.02 0.49 -0.51 4.44 4.43 1apgA1 PRO 143 HB2 0.01 0.05 -0.02 -0.04 2.28 2.28 1apgA1 PRO 143 HB3 0.00 0.15 0.02 -0.04 2.02 2.15 1apgA1 PRO 143 HG2 -0.00 0.02 -0.56 -0.04 2.03 1.45 1apgA1 PRO 143 HG3 -0.00 0.01 -0.18 -0.04 2.03 1.82 1apgA1 PRO 143 HD2 -0.00 -0.02 -0.57 -0.04 3.68 3.05 1apgA1 PRO 143 HD3 -0.00 0.07 -0.16 -0.04 3.65 3.51 1apgA1 LEU 144 H 0.02 0.46 -0.17 -0.55 8.37 8.14 1apgA1 LEU 144 HA 0.02 0.05 0.41 -0.75 4.35 4.09 1apgA1 LEU 144 HB2 0.07 0.03 0.06 -0.04 1.64 1.76 1apgA1 LEU 144 HB3 0.07 0.06 0.13 -0.04 1.64 1.86 1apgA1 LEU 144 HG 0.09 -0.06 -0.11 -0.04 1.64 1.52 1apgA1 LEU 144 HD13 0.08 0.00 -0.07 -0.04 0.93 0.90 1apgA1 LEU 144 HD23 0.26 0.00 -0.07 -0.04 0.89 1.04 1apgA1 GLU 145 H -0.00 0.56 -0.01 -0.55 8.60 8.60 1apgA1 GLU 145 HA -0.03 -0.01 0.31 -0.75 4.29 3.81 1apgA1 GLU 145 HB2 -0.02 0.10 0.13 -0.04 2.09 2.26 1apgA1 GLU 145 HB3 -0.03 -0.05 -0.02 -0.04 1.99 1.85 1apgA1 GLU 145 HG2 -0.04 -0.09 0.00 -0.04 2.34 2.17 1apgA1 GLU 145 HG3 -0.02 0.14 -0.09 -0.04 2.34 2.33 1apgA1 GLU 146 H -0.01 0.51 -0.08 -0.55 8.60 8.48 1apgA1 GLU 146 HA -0.01 -0.00 0.43 -0.75 4.29 3.95 1apgA1 GLU 146 HB2 -0.01 0.16 0.09 -0.04 2.09 2.29 1apgA1 GLU 146 HB3 -0.01 -0.03 -0.03 -0.04 1.99 1.88 1apgA1 GLU 146 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.27 1apgA1 GLU 146 HG3 -0.01 0.10 0.08 -0.04 2.34 2.47 1apgA1 ALA 147 H -0.02 0.49 -0.29 -0.55 8.40 8.04 1apgA1 ALA 147 HA -0.06 -0.00 0.52 -0.75 4.34 4.04 1apgA1 ALA 147 HB3 -0.04 0.03 0.13 -0.04 1.41 1.49 1apgA1 ILE 148 H -0.04 0.62 -0.12 -0.55 8.25 8.16 1apgA1 ILE 148 HA -0.06 0.03 0.48 -0.75 4.18 3.87 1apgA1 ILE 148 HB -0.04 0.09 0.00 -0.04 1.89 1.89 1apgA1 ILE 148 HG12 0.00 -0.05 -0.08 -0.04 1.49 1.31 1apgA1 ILE 148 HG13 -0.01 0.20 0.00 -0.04 1.21 1.36 1apgA1 ILE 148 HG23 -0.02 -0.04 -0.27 -0.04 0.93 0.55 1apgA1 ILE 148 HD13 -0.01 -0.04 -0.21 -0.04 0.88 0.57 1apgA1 SER 149 H -0.05 0.56 -0.14 -0.55 8.46 8.28 1apgA1 SER 149 HA -0.15 -0.02 0.47 -0.75 4.49 4.03 1apgA1 SER 149 HB2 -0.02 0.18 0.19 -0.04 3.95 4.26 1apgA1 SER 149 HB3 -0.02 -0.06 0.02 -0.04 3.93 3.82 1apgA1 ALA 150 H -0.04 0.69 -0.04 -0.55 8.40 8.45 1apgA1 ALA 150 HA 0.04 -0.02 0.28 -0.75 4.34 3.89 1apgA1 ALA 150 HB3 -0.05 0.02 0.02 -0.04 1.41 1.36 1apgA1 LEU 151 H -0.12 0.46 -0.43 -0.55 8.37 7.72 1apgA1 LEU 151 HA -0.26 -0.02 0.28 -0.75 4.35 3.61 1apgA1 LEU 151 HB2 -0.18 0.22 0.20 -0.04 1.64 1.85 1apgA1 LEU 151 HB3 -0.16 -0.04 -0.06 -0.04 1.64 1.33 1apgA1 LEU 151 HG -1.09 -0.07 -0.07 -0.04 1.64 0.37 1apgA1 LEU 151 HD13 -0.81 -0.01 -0.09 -0.04 0.93 -0.03 1apgA1 LEU 151 HD23 -0.27 0.04 -0.14 -0.04 0.89 0.49 1apgA1 TYR 152 H 0.01 0.49 -0.25 -0.55 8.29 7.99 1apgA1 TYR 152 HA 0.01 0.02 0.39 -0.75 4.56 4.23 1apgA1 TYR 152 HB2 -0.19 0.08 0.11 -0.04 3.06 3.02 1apgA1 TYR 152 HB3 -0.55 0.06 0.18 -0.04 2.98 2.62 1apgA1 TYR 152 HD2 -0.35 0.12 -0.00 -0.04 7.15 6.88 1apgA1 TYR 152 HE2 0.07 -0.01 0.05 -0.04 6.85 6.92 1apgA1 TYR 153 H -0.06 0.61 -0.01 -0.55 8.29 8.28 1apgA1 TYR 153 HA -0.01 -0.02 0.36 -0.75 4.56 4.14 1apgA1 TYR 153 HB2 0.06 0.17 0.11 -0.04 3.06 3.35 1apgA1 TYR 153 HB3 0.03 -0.19 0.18 -0.04 2.98 2.96 1apgA1 TYR 153 HD2 0.09 -0.02 -0.03 -0.04 7.15 7.15 1apgA1 TYR 153 HE2 0.16 0.01 -0.02 -0.04 6.85 6.96 1apgA1 TYR 154 H 0.12 0.45 -0.50 -0.55 8.29 7.80 1apgA1 TYR 154 HA -0.06 -0.10 0.41 -0.75 4.56 4.06 1apgA1 TYR 154 HB2 -0.10 0.08 0.02 -0.04 3.06 3.03 1apgA1 TYR 154 HB3 -0.24 0.14 -0.04 -0.04 2.98 2.80 1apgA1 TYR 154 HD2 -0.82 0.01 -0.15 -0.04 7.15 6.15 1apgA1 TYR 154 HE2 -0.12 -0.04 -0.09 -0.04 6.85 6.56 1apgA1 SER 155 H -0.05 0.53 -0.09 -0.55 8.46 8.31 1apgA1 SER 155 HA 0.20 0.08 0.50 -0.75 4.49 4.51 1apgA1 SER 155 HB2 -0.07 -0.06 0.08 -0.04 3.95 3.85 1apgA1 SER 155 HB3 -0.04 0.02 0.15 -0.04 3.93 4.02 1apgA1 THR 156 H -0.00 0.04 -0.19 -0.55 8.28 7.57 1apgA1 THR 156 HA -0.02 0.11 0.41 -0.75 4.39 4.15 1apgA1 THR 156 HB 0.02 0.00 0.01 -0.04 4.32 4.31 1apgA1 THR 156 HG23 0.11 0.00 -0.02 -0.04 1.22 1.28 1apgA1 GLY 157 H -0.02 0.41 0.09 -0.55 8.43 8.36 1apgA1 GLY 157 HA2 -0.11 0.09 0.33 -0.51 4.01 3.81 1apgA1 GLY 157 HA3 -0.07 0.05 0.31 -0.51 4.01 3.80 1apgA1 GLY 158 H -0.01 0.09 0.16 -0.55 8.43 8.12 1apgA1 GLY 158 HA2 -0.02 0.00 0.24 -0.51 4.01 3.72 1apgA1 GLY 158 HA3 0.04 -0.01 0.29 -0.51 4.01 3.82 1apgA1 THR 159 H 0.02 0.07 -0.38 -0.55 8.28 7.45 1apgA1 THR 159 HA 0.21 -0.01 0.17 -0.75 4.39 4.01 1apgA1 THR 159 HB -0.04 0.18 -0.09 -0.04 4.32 4.33 1apgA1 THR 159 HG23 -0.02 -0.07 0.05 -0.04 1.22 1.14 1apgA1 GLN 160 H 0.06 0.14 0.18 -0.55 8.47 8.30 1apgA1 GLN 160 HA 0.04 -0.01 0.42 -0.75 4.36 4.06 1apgA1 GLN 160 HB2 0.04 0.19 -0.03 -0.04 2.15 2.30 1apgA1 GLN 160 HB3 0.03 -0.18 0.26 -0.04 2.02 2.10 1apgA1 GLN 160 HG2 0.01 -0.01 0.03 -0.04 2.40 2.39 1apgA1 GLN 160 HG3 0.02 -0.03 0.06 -0.04 2.39 2.40 1apgA1 GLN 160 HE21 0.01 0.03 0.04 -0.04 6.97 7.01 1apgA1 GLN 160 HE22 0.02 -0.07 0.09 -0.04 7.69 7.69 1apgA1 LEU 161 H 0.07 0.13 0.09 -0.55 8.37 8.11 1apgA1 LEU 161 HA 0.03 0.01 0.27 -0.75 4.35 3.90 1apgA1 LEU 161 HB2 0.08 -0.01 0.13 -0.04 1.64 1.80 1apgA1 LEU 161 HB3 -0.01 0.10 0.09 -0.04 1.64 1.78 1apgA1 LEU 161 HG -0.19 0.03 -0.13 -0.04 1.64 1.32 1apgA1 LEU 161 HD13 -0.06 -0.02 -0.00 -0.04 0.93 0.81 1apgA1 LEU 161 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 1apgA1 PRO 162 HA -0.06 0.13 0.42 -0.51 4.44 4.42 1apgA1 PRO 162 HB2 -0.01 -0.07 0.07 -0.04 2.28 2.23 1apgA1 PRO 162 HB3 -0.02 0.16 0.06 -0.04 2.02 2.19 1apgA1 PRO 162 HG2 -0.02 0.00 0.05 -0.04 2.03 2.02 1apgA1 PRO 162 HG3 -0.04 0.37 0.13 -0.04 2.03 2.45 1apgA1 PRO 162 HD2 -0.00 0.01 -0.01 -0.04 3.68 3.64 1apgA1 PRO 162 HD3 -0.03 0.06 0.06 -0.04 3.65 3.71 1apgA1 THR 163 H -0.00 0.25 -0.18 -0.55 8.28 7.80 1apgA1 THR 163 HA -0.01 0.01 0.24 -0.75 4.39 3.87 1apgA1 THR 163 HB 0.01 0.24 0.13 -0.04 4.32 4.66 1apgA1 THR 163 HG23 0.00 -0.02 -0.04 -0.04 1.22 1.12 1apgA1 LEU 164 H -0.01 0.43 -0.20 -0.55 8.37 8.04 1apgA1 LEU 164 HA -0.14 0.03 0.25 -0.75 4.35 3.73 1apgA1 LEU 164 HB2 -0.03 0.08 -0.12 -0.04 1.64 1.53 1apgA1 LEU 164 HB3 -0.08 0.05 0.02 -0.04 1.64 1.59 1apgA1 LEU 164 HG -0.53 0.00 -0.12 -0.04 1.64 0.95 1apgA1 LEU 164 HD13 -0.11 -0.02 -0.15 -0.04 0.93 0.61 1apgA1 LEU 164 HD23 -0.41 0.00 -0.11 -0.04 0.89 0.33 1apgA1 ALA 165 H -0.05 0.59 -0.15 -0.55 8.40 8.24 1apgA1 ALA 165 HA 0.16 -0.07 0.37 -0.75 4.34 4.05 1apgA1 ALA 165 HB3 -0.10 0.07 0.09 -0.04 1.41 1.43 1apgA1 ARG 166 H -0.01 0.67 -0.04 -0.55 8.46 8.53 1apgA1 ARG 166 HA 0.02 -0.03 0.43 -0.75 4.34 4.01 1apgA1 ARG 166 HB2 -0.01 0.07 0.05 -0.04 1.90 1.98 1apgA1 ARG 166 HB3 -0.01 0.10 0.07 -0.04 1.80 1.92 1apgA1 ARG 166 HG2 -0.00 -0.00 -0.19 -0.04 1.67 1.43 1apgA1 ARG 166 HG3 0.01 -0.08 -0.01 -0.04 1.67 1.55 1apgA1 ARG 166 HD2 -0.00 0.06 -0.07 -0.04 3.22 3.16 1apgA1 ARG 166 HD3 -0.00 -0.00 -0.07 -0.04 3.22 3.10 1apgA1 SER 167 H -0.04 0.60 -0.27 -0.55 8.46 8.20 1apgA1 SER 167 HA -0.04 -0.01 0.52 -0.75 4.49 4.20 1apgA1 SER 167 HB2 -0.21 0.20 0.20 -0.04 3.95 4.10 1apgA1 SER 167 HB3 -0.19 -0.03 0.08 -0.04 3.93 3.75 1apgA1 PHE 168 H 0.05 0.58 -0.03 -0.55 8.34 8.39 1apgA1 PHE 168 HA -0.03 -0.02 0.37 -0.75 4.62 4.19 1apgA1 PHE 168 HB2 0.01 0.11 0.18 -0.04 3.15 3.41 1apgA1 PHE 168 HB3 0.09 -0.04 0.01 -0.04 3.06 3.09 1apgA1 PHE 168 HD2 0.01 -0.04 -0.10 -0.04 7.28 7.12 1apgA1 PHE 168 HE2 -0.18 -0.01 -0.13 -0.04 7.38 7.01 1apgA1 PHE 168 HZ -0.10 0.01 -0.13 -0.04 7.32 7.06 1apgA1 ILE 169 H 0.12 0.62 -0.07 -0.55 8.25 8.37 1apgA1 ILE 169 HA 0.02 -0.06 0.39 -0.75 4.18 3.77 1apgA1 ILE 169 HB 0.07 0.21 0.13 -0.04 1.89 2.26 1apgA1 ILE 169 HG12 0.21 -0.11 0.03 -0.04 1.49 1.58 1apgA1 ILE 169 HG13 0.05 0.06 0.04 -0.04 1.21 1.31 1apgA1 ILE 169 HG23 0.15 -0.02 -0.11 -0.04 0.93 0.91 1apgA1 ILE 169 HD13 0.08 -0.03 -0.22 -0.04 0.88 0.67 1apgA1 ILE 170 H 0.05 0.46 -0.31 -0.55 8.25 7.90 1apgA1 ILE 170 HA 0.06 -0.01 0.30 -0.75 4.18 3.77 1apgA1 ILE 170 HB 0.02 0.11 0.11 -0.04 1.89 2.09 1apgA1 ILE 170 HG12 0.03 -0.03 -0.05 -0.04 1.49 1.39 1apgA1 ILE 170 HG13 0.03 0.41 0.16 -0.04 1.21 1.77 1apgA1 ILE 170 HG23 0.03 -0.03 -0.13 -0.04 0.93 0.75 1apgA1 ILE 170 HD13 0.00 -0.05 -0.05 -0.04 0.88 0.75 1apgA1 CYS 171 H 0.05 0.67 -0.04 -0.55 8.50 8.63 1apgA1 CYS 171 HA 0.08 -0.01 0.30 -0.75 4.58 4.19 1apgA1 CYS 171 HB2 0.08 0.13 0.17 -0.04 2.97 3.30 1apgA1 CYS 171 HB3 0.09 -0.07 -0.01 -0.04 2.97 2.95 1apgA1 ILE 172 H 0.08 0.67 -0.07 -0.55 8.25 8.37 1apgA1 ILE 172 HA 0.02 -0.04 0.42 -0.75 4.18 3.83 1apgA1 ILE 172 HB -0.10 0.11 0.19 -0.04 1.89 2.05 1apgA1 ILE 172 HG12 -0.06 -0.08 0.11 -0.04 1.49 1.43 1apgA1 ILE 172 HG13 0.09 0.09 0.09 -0.04 1.21 1.44 1apgA1 ILE 172 HG23 -0.19 -0.02 0.02 -0.04 0.93 0.69 1apgA1 ILE 172 HD13 -0.30 -0.01 -0.02 -0.04 0.88 0.50 1apgA1 GLN 173 H 0.09 0.69 -0.04 -0.55 8.47 8.66 1apgA1 GLN 173 HA 0.08 -0.10 0.30 -0.75 4.36 3.89 1apgA1 GLN 173 HB2 0.10 0.26 0.19 -0.04 2.15 2.65 1apgA1 GLN 173 HB3 0.05 -0.03 -0.01 -0.04 2.02 1.99 1apgA1 GLN 173 HG2 0.04 -0.06 0.05 -0.04 2.40 2.39 1apgA1 GLN 173 HG3 0.23 -0.06 0.04 -0.04 2.39 2.56 1apgA1 GLN 173 HE21 -0.03 0.07 -0.02 -0.04 6.97 6.96 1apgA1 GLN 173 HE22 -0.03 -0.05 -0.03 -0.04 7.69 7.54 1apgA1 MET 174 H 0.08 0.52 -0.32 -0.55 8.47 8.20 1apgA1 MET 174 HA 0.11 0.05 0.47 -0.75 4.52 4.40 1apgA1 MET 174 HB2 0.12 0.13 0.08 -0.04 2.15 2.44 1apgA1 MET 174 HB3 0.18 -0.07 0.04 -0.04 2.03 2.14 1apgA1 MET 174 HG2 0.05 -0.04 -0.08 -0.04 2.63 2.51 1apgA1 MET 174 HG3 0.06 0.19 0.03 -0.04 2.56 2.80 1apgA1 MET 174 HE3 -0.09 -0.02 -0.07 -0.04 2.10 1.87 1apgA1 ILE 175 H 0.07 0.31 -0.21 -0.55 8.25 7.86 1apgA1 ILE 175 HA -0.06 0.17 0.84 -0.75 4.18 4.37 1apgA1 ILE 175 HB 0.08 0.01 0.17 -0.04 1.89 2.11 1apgA1 ILE 175 HG12 0.38 0.01 -0.17 -0.04 1.49 1.67 1apgA1 ILE 175 HG13 0.19 -0.01 -0.17 -0.04 1.21 1.18 1apgA1 ILE 175 HG23 -0.02 0.00 -0.14 -0.04 0.93 0.73 1apgA1 ILE 175 HD13 0.24 -0.02 -0.06 -0.04 0.88 1.01 1apgA1 SER 176 H -0.01 0.22 0.24 -0.55 8.46 8.36 1apgA1 SER 176 HA -0.09 0.08 0.43 -0.75 4.49 4.15 1apgA1 SER 176 HB2 -0.08 -0.02 0.26 -0.04 3.95 4.07 1apgA1 SER 176 HB3 -0.14 0.04 0.10 -0.04 3.93 3.89 1apgA1 GLU 177 H -0.01 0.44 0.04 -0.55 8.60 8.52 1apgA1 GLU 177 HA -0.05 0.04 0.26 -0.75 4.29 3.80 1apgA1 GLU 177 HB2 0.02 0.26 0.15 -0.04 2.09 2.47 1apgA1 GLU 177 HB3 -0.01 -0.06 0.08 -0.04 1.99 1.97 1apgA1 GLU 177 HG2 0.07 0.00 -0.04 -0.04 2.34 2.33 1apgA1 GLU 177 HG3 0.01 -0.02 0.04 -0.04 2.34 2.33 1apgA1 ALA 178 H -0.00 0.20 -0.66 -0.55 8.40 7.39 1apgA1 ALA 178 HA 0.06 -0.09 0.34 -0.75 4.34 3.90 1apgA1 ALA 178 HB3 0.03 0.04 -0.10 -0.04 1.41 1.34 1apgA1 ALA 179 H -0.09 0.38 -0.23 -0.55 8.40 7.92 1apgA1 ALA 179 HA -0.13 0.04 0.52 -0.75 4.34 4.01 1apgA1 ALA 179 HB3 -0.14 0.03 0.06 -0.04 1.41 1.32 1apgA1 ARG 180 H -0.11 0.42 -0.11 -0.55 8.46 8.10 1apgA1 ARG 180 HA -0.16 0.04 0.50 -0.75 4.34 3.96 1apgA1 ARG 180 HB2 -0.09 0.06 0.16 -0.04 1.90 1.99 1apgA1 ARG 180 HB3 -0.70 -0.03 0.05 -0.04 1.80 1.07 1apgA1 ARG 180 HG2 -0.97 0.00 -0.06 -0.04 1.67 0.60 1apgA1 ARG 180 HG3 -0.44 0.05 -0.03 -0.04 1.67 1.21 1apgA1 ARG 180 HD2 -0.46 -0.05 -0.15 -0.04 3.22 2.52 1apgA1 ARG 180 HD3 -1.33 -0.04 -0.01 -0.04 3.22 1.80 1apgA1 PHE 181 H 0.20 0.39 -0.10 -0.55 8.34 8.28 1apgA1 PHE 181 HA 0.06 0.20 1.28 -0.75 4.62 5.40 1apgA1 PHE 181 HB2 0.07 -0.18 0.20 -0.04 3.15 3.20 1apgA1 PHE 181 HB3 0.13 0.01 0.11 -0.04 3.06 3.27 1apgA1 PHE 181 HD2 -0.01 0.09 -0.00 -0.04 7.28 7.32 1apgA1 PHE 181 HE2 -0.04 -0.03 -0.03 -0.04 7.38 7.24 1apgA1 PHE 181 HZ 0.24 0.02 0.03 -0.04 7.32 7.57 1apgA1 GLN 182 H 0.13 0.32 -0.04 -0.55 8.47 8.34 1apgA1 GLN 182 HA 0.07 0.07 0.16 -0.75 4.36 3.91 1apgA1 GLN 182 HB2 0.12 0.30 0.11 -0.04 2.15 2.64 1apgA1 GLN 182 HB3 0.07 -0.09 0.08 -0.04 2.02 2.03 1apgA1 GLN 182 HG2 0.05 -0.03 0.00 -0.04 2.40 2.37 1apgA1 GLN 182 HG3 0.04 -0.03 -0.03 -0.04 2.39 2.33 1apgA1 GLN 182 HE21 0.03 0.32 -0.19 -0.04 6.97 7.09 1apgA1 GLN 182 HE22 0.03 -0.10 -0.04 -0.04 7.69 7.54 1apgA1 TYR 183 H 0.32 0.19 -0.34 -0.55 8.29 7.92 1apgA1 TYR 183 HA 0.06 0.07 0.48 -0.75 4.56 4.41 1apgA1 TYR 183 HB2 0.11 0.07 0.08 -0.04 3.06 3.28 1apgA1 TYR 183 HB3 0.10 -0.00 0.07 -0.04 2.98 3.11 1apgA1 TYR 183 HD2 -0.00 0.03 -0.10 -0.04 7.15 7.04 1apgA1 TYR 183 HE2 -0.00 -0.06 -0.15 -0.04 6.85 6.59 1apgA1 ILE 184 H 0.21 0.29 -0.05 -0.55 8.25 8.15 1apgA1 ILE 184 HA -0.09 -0.05 0.29 -0.75 4.18 3.58 1apgA1 ILE 184 HB 0.10 0.25 0.13 -0.04 1.89 2.33 1apgA1 ILE 184 HG12 -0.03 -0.08 0.00 -0.04 1.49 1.34 1apgA1 ILE 184 HG13 0.05 -0.07 0.02 -0.04 1.21 1.16 1apgA1 ILE 184 HG23 0.01 -0.03 -0.20 -0.04 0.93 0.67 1apgA1 ILE 184 HD13 -0.35 0.03 0.02 -0.04 0.88 0.54 1apgA1 GLU 185 H 0.08 0.57 -0.05 -0.55 8.60 8.66 1apgA1 GLU 185 HA 0.19 -0.01 0.36 -0.75 4.29 4.08 1apgA1 GLU 185 HB2 0.02 0.37 0.14 -0.04 2.09 2.58 1apgA1 GLU 185 HB3 0.05 0.09 0.10 -0.04 1.99 2.19 1apgA1 GLU 185 HG2 0.13 -0.13 -0.13 -0.04 2.34 2.16 1apgA1 GLU 185 HG3 -0.12 0.00 -0.01 -0.04 2.34 2.17 1apgA1 GLY 186 H 0.01 0.52 -0.30 -0.55 8.43 8.11 1apgA1 GLY 186 HA2 0.01 -0.07 0.36 -0.51 4.01 3.80 1apgA1 GLY 186 HA3 -0.04 0.10 0.33 -0.51 4.01 3.89 1apgA1 GLU 187 H -0.14 0.44 -0.25 -0.55 8.60 8.10 1apgA1 GLU 187 HA -0.13 0.01 0.58 -0.75 4.29 4.01 1apgA1 GLU 187 HB2 -0.13 0.20 0.22 -0.04 2.09 2.33 1apgA1 GLU 187 HB3 -0.10 -0.07 0.01 -0.04 1.99 1.79 1apgA1 GLU 187 HG2 -0.59 0.13 -0.04 -0.04 2.34 1.80 1apgA1 GLU 187 HG3 -0.27 -0.09 -0.04 -0.04 2.34 1.90 1apgA1 MET 188 H -0.04 0.65 0.06 -0.55 8.47 8.59 1apgA1 MET 188 HA -0.12 -0.03 0.36 -0.75 4.52 3.97 1apgA1 MET 188 HB2 -0.14 0.14 0.16 -0.04 2.15 2.27 1apgA1 MET 188 HB3 -0.35 -0.10 0.05 -0.04 2.03 1.60 1apgA1 MET 188 HG2 0.03 0.24 0.01 -0.04 2.63 2.87 1apgA1 MET 188 HG3 0.08 0.05 0.00 -0.04 2.56 2.66 1apgA1 MET 188 HE3 -0.03 0.03 -0.06 -0.04 2.10 1.99 1apgA1 ARG 189 H -0.05 0.70 -0.03 -0.55 8.46 8.52 1apgA1 ARG 189 HA -0.17 -0.09 0.50 -0.75 4.34 3.84 1apgA1 ARG 189 HB2 0.11 0.08 0.10 -0.04 1.90 2.16 1apgA1 ARG 189 HB3 -0.01 0.16 0.11 -0.04 1.80 2.03 1apgA1 ARG 189 HG2 -0.03 0.01 -0.08 -0.04 1.67 1.53 1apgA1 ARG 189 HG3 0.01 -0.15 0.12 -0.04 1.67 1.61 1apgA1 ARG 189 HD2 0.05 -0.07 -0.01 -0.04 3.22 3.15 1apgA1 ARG 189 HD3 0.11 0.04 -0.01 -0.04 3.22 3.32 1apgA1 THR 190 H -0.07 0.48 -0.34 -0.55 8.28 7.80 1apgA1 THR 190 HA -0.11 -0.01 0.48 -0.75 4.39 3.99 1apgA1 THR 190 HB -0.03 0.23 0.25 -0.04 4.32 4.72 1apgA1 THR 190 HG23 0.11 -0.03 -0.07 -0.04 1.22 1.20 1apgA1 ARG 191 H -0.08 0.42 -0.19 -0.55 8.46 8.05 1apgA1 ARG 191 HA 0.01 -0.02 0.42 -0.75 4.34 3.99 1apgA1 ARG 191 HB2 -0.10 0.19 0.25 -0.04 1.90 2.20 1apgA1 ARG 191 HB3 -0.05 -0.01 0.10 -0.04 1.80 1.80 1apgA1 ARG 191 HG2 -0.02 -0.03 -0.13 -0.04 1.67 1.45 1apgA1 ARG 191 HG3 -0.03 0.06 -0.03 -0.04 1.67 1.63 1apgA1 ARG 191 HD2 -0.06 -0.01 -0.26 -0.04 3.22 2.84 1apgA1 ARG 191 HD3 -0.05 -0.11 -0.27 -0.04 3.22 2.75 1apgA1 ILE 192 H -0.15 0.56 0.03 -0.55 8.25 8.15 1apgA1 ILE 192 HA -0.07 -0.05 0.51 -0.75 4.18 3.82 1apgA1 ILE 192 HB -0.15 0.09 0.21 -0.04 1.89 2.00 1apgA1 ILE 192 HG12 -0.14 -0.01 -0.09 -0.04 1.49 1.20 1apgA1 ILE 192 HG13 -0.05 -0.01 -0.01 -0.04 1.21 1.10 1apgA1 ILE 192 HG23 -0.03 0.01 -0.28 -0.04 0.93 0.59 1apgA1 ILE 192 HD13 -0.26 0.01 -0.04 -0.04 0.88 0.54 1apgA1 ARG 193 H -0.17 0.58 -0.01 -0.55 8.46 8.31 1apgA1 ARG 193 HA -0.19 -0.07 0.31 -0.75 4.34 3.63 1apgA1 ARG 193 HB2 -0.24 -0.13 0.16 -0.04 1.90 1.65 1apgA1 ARG 193 HB3 -0.38 0.21 0.22 -0.04 1.80 1.81 1apgA1 ARG 193 HG2 -1.85 0.06 -0.13 -0.04 1.67 -0.29 1apgA1 ARG 193 HG3 -0.56 -0.05 0.05 -0.04 1.67 1.06 1apgA1 ARG 193 HD2 -0.25 0.02 -0.01 -0.04 3.22 2.94 1apgA1 ARG 193 HD3 -0.28 -0.02 -0.00 -0.04 3.22 2.88 1apgA1 TYR 194 H -0.10 0.28 -0.44 -0.55 8.29 7.48 1apgA1 TYR 194 HA -0.01 0.18 1.05 -0.75 4.56 5.02 1apgA1 TYR 194 HB2 -0.02 0.05 0.01 -0.04 3.06 3.06 1apgA1 TYR 194 HB3 -0.01 -0.05 0.08 -0.04 2.98 2.95 1apgA1 TYR 194 HD2 -0.01 0.05 0.01 -0.04 7.15 7.16 1apgA1 TYR 194 HE2 -0.01 -0.04 -0.01 -0.04 6.85 6.75 1apgA1 ASN 195 H 0.00 0.42 0.06 -0.55 8.53 8.47 1apgA1 ASN 195 HA 0.00 -0.07 0.47 -0.75 4.76 4.41 1apgA1 ASN 195 HB2 0.01 0.02 0.03 -0.04 2.88 2.90 1apgA1 ASN 195 HB3 0.03 0.21 0.29 -0.04 2.79 3.29 1apgA1 ASN 195 HD21 0.01 -0.07 0.06 -0.04 7.03 6.99 1apgA1 ASN 195 HD22 0.01 0.05 0.10 -0.04 7.74 7.87 1apgA1 ARG 196 H 0.02 0.52 0.25 -0.55 8.46 8.70 1apgA1 ARG 196 HA 0.02 0.23 0.96 -0.75 4.34 4.79 1apgA1 ARG 196 HB2 0.03 -0.07 0.06 -0.04 1.90 1.89 1apgA1 ARG 196 HB3 0.02 0.02 -0.20 -0.04 1.80 1.60 1apgA1 ARG 196 HG2 0.03 0.07 -0.04 -0.04 1.67 1.69 1apgA1 ARG 196 HG3 0.11 0.01 -0.15 -0.04 1.67 1.60 1apgA1 ARG 196 HD2 0.04 -0.04 -0.12 -0.04 3.22 3.05 1apgA1 ARG 196 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 1apgA1 ARG 197 H 0.00 0.29 0.13 -0.55 8.46 8.33 1apgA1 ARG 197 HA -0.01 0.31 0.75 -0.75 4.34 4.64 1apgA1 ARG 197 HB2 -0.00 0.01 0.07 -0.04 1.90 1.93 1apgA1 ARG 197 HB3 -0.00 -0.00 -0.04 -0.04 1.80 1.72 1apgA1 ARG 197 HG2 -0.00 -0.04 -0.26 -0.04 1.67 1.33 1apgA1 ARG 197 HG3 0.00 0.04 -0.03 -0.04 1.67 1.64 1apgA1 ARG 197 HD2 -0.00 -0.10 -0.13 -0.04 3.22 2.95 1apgA1 ARG 197 HD3 -0.00 0.02 -0.07 -0.04 3.22 3.12 1apgA1 SER 198 H -0.01 0.60 0.21 -0.55 8.46 8.72 1apgA1 SER 198 HA -0.00 0.11 0.76 -0.75 4.49 4.60 1apgA1 SER 198 HB2 -0.01 -0.06 -0.13 -0.04 3.95 3.71 1apgA1 SER 198 HB3 -0.01 0.16 -0.12 -0.04 3.93 3.92 1apgA1 ALA 199 H -0.01 0.12 0.08 -0.55 8.40 8.04 1apgA1 ALA 199 HA -0.01 0.35 0.47 -0.75 4.34 4.40 1apgA1 ALA 199 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.31 1apgA1 PRO 200 HA -0.02 -0.05 0.55 -0.51 4.44 4.41 1apgA1 PRO 200 HB2 -0.03 -0.02 -0.03 -0.04 2.28 2.16 1apgA1 PRO 200 HB3 -0.03 -0.00 0.07 -0.04 2.02 2.02 1apgA1 PRO 200 HG2 -0.04 -0.05 0.00 -0.04 2.03 1.91 1apgA1 PRO 200 HG3 -0.03 -0.01 0.04 -0.04 2.03 1.99 1apgA1 PRO 200 HD2 -0.01 0.34 0.35 -0.04 3.68 4.32 1apgA1 PRO 200 HD3 -0.01 0.10 0.21 -0.04 3.65 3.90 1apgA1 ASP 201 H -0.00 0.04 0.16 -0.55 8.40 8.06 1apgA1 ASP 201 HA 0.00 0.19 0.46 -0.75 4.63 4.52 1apgA1 ASP 201 HB2 0.05 -0.22 0.05 -0.04 2.71 2.56 1apgA1 ASP 201 HB3 0.03 0.24 0.23 -0.04 2.70 3.16 1apgA1 PRO 202 HA -0.02 0.00 0.40 -0.51 4.44 4.31 1apgA1 PRO 202 HB2 0.01 0.14 -0.04 -0.04 2.28 2.34 1apgA1 PRO 202 HB3 -0.01 0.02 0.06 -0.04 2.02 2.04 1apgA1 PRO 202 HG2 0.00 -0.01 0.07 -0.04 2.03 2.06 1apgA1 PRO 202 HG3 -0.01 0.05 0.06 -0.04 2.03 2.09 1apgA1 PRO 202 HD2 0.02 0.41 0.25 -0.04 3.68 4.32 1apgA1 PRO 202 HD3 0.01 0.12 0.28 -0.04 3.65 4.01 1apgA1 SER 203 H 0.04 0.27 -0.30 -0.55 8.46 7.93 1apgA1 SER 203 HA 0.02 0.19 0.08 -0.75 4.49 4.03 1apgA1 SER 203 HB2 0.21 0.02 -0.22 -0.04 3.95 3.91 1apgA1 SER 203 HB3 0.10 -0.05 -0.51 -0.04 3.93 3.42 1apgA1 VAL 204 H 0.07 0.14 -0.39 -0.55 8.24 7.52 1apgA1 VAL 204 HA 0.02 0.03 0.34 -0.75 4.13 3.77 1apgA1 VAL 204 HB -0.01 0.26 0.04 -0.04 2.12 2.38 1apgA1 VAL 204 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.75 1apgA1 VAL 204 HG23 0.06 -0.03 -0.02 -0.04 0.95 0.93 1apgA1 ILE 205 H -0.05 0.38 -0.18 -0.55 8.25 7.86 1apgA1 ILE 205 HA -0.13 -0.01 0.32 -0.75 4.18 3.60 1apgA1 ILE 205 HB -0.06 0.09 0.15 -0.04 1.89 2.03 1apgA1 ILE 205 HG12 -0.05 0.21 -0.16 -0.04 1.49 1.45 1apgA1 ILE 205 HG13 -0.05 -0.01 -0.14 -0.04 1.21 0.96 1apgA1 ILE 205 HG23 -0.10 -0.02 -0.10 -0.04 0.93 0.68 1apgA1 ILE 205 HD13 -0.10 -0.01 -0.16 -0.04 0.88 0.57 1apgA1 THR 206 H -0.07 0.72 -0.09 -0.55 8.28 8.29 1apgA1 THR 206 HA -0.07 -0.01 0.26 -0.75 4.39 3.81 1apgA1 THR 206 HB -0.08 0.09 0.13 -0.04 4.32 4.42 1apgA1 THR 206 HG23 -0.11 -0.02 -0.03 -0.04 1.22 1.02 1apgA1 LEU 207 H -0.14 0.53 -0.13 -0.55 8.37 8.08 1apgA1 LEU 207 HA -0.08 0.00 0.32 -0.75 4.35 3.84 1apgA1 LEU 207 HB2 -0.40 0.09 0.16 -0.04 1.64 1.46 1apgA1 LEU 207 HB3 -1.21 -0.03 -0.02 -0.04 1.64 0.34 1apgA1 LEU 207 HG -0.17 0.13 0.06 -0.04 1.64 1.62 1apgA1 LEU 207 HD13 -0.21 -0.03 -0.06 -0.04 0.93 0.58 1apgA1 LEU 207 HD23 0.13 -0.01 -0.03 -0.04 0.89 0.94 1apgA1 GLU 208 H -0.22 0.55 -0.12 -0.55 8.60 8.26 1apgA1 GLU 208 HA -0.08 -0.00 0.37 -0.75 4.29 3.82 1apgA1 GLU 208 HB2 -0.17 0.14 0.21 -0.04 2.09 2.22 1apgA1 GLU 208 HB3 -0.11 -0.10 0.07 -0.04 1.99 1.82 1apgA1 GLU 208 HG2 -0.12 -0.07 0.06 -0.04 2.34 2.17 1apgA1 GLU 208 HG3 -0.22 0.20 0.10 -0.04 2.34 2.38 1apgA1 ASN 209 H -0.07 0.60 -0.06 -0.55 8.53 8.45 1apgA1 ASN 209 HA 0.03 -0.04 0.39 -0.75 4.76 4.39 1apgA1 ASN 209 HB2 -0.04 0.16 0.09 -0.04 2.88 3.05 1apgA1 ASN 209 HB3 -0.02 -0.07 0.06 -0.04 2.79 2.73 1apgA1 ASN 209 HD21 -0.11 -0.08 -0.02 -0.04 7.03 6.78 1apgA1 ASN 209 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.67 1apgA1 SER 210 H 0.05 0.42 -0.31 -0.55 8.46 8.08 1apgA1 SER 210 HA 0.04 0.06 0.84 -0.75 4.49 4.67 1apgA1 SER 210 HB2 0.06 0.09 0.08 -0.04 3.95 4.14 1apgA1 SER 210 HB3 0.00 -0.11 0.04 -0.04 3.93 3.83 1apgA1 TRP 211 H 0.43 0.45 -0.03 -0.55 7.97 8.27 1apgA1 TRP 211 HA 0.14 0.03 0.30 -0.75 4.62 4.33 1apgA1 TRP 211 HB2 0.35 0.10 0.19 -0.04 3.23 3.83 1apgA1 TRP 211 HB3 0.14 -0.07 0.14 -0.04 3.23 3.40 1apgA1 TRP 211 HD1 -0.36 -0.01 0.08 -0.04 7.22 6.89 1apgA1 TRP 211 HE1 -0.22 0.68 0.22 -0.04 10.20 10.84 1apgA1 TRP 211 HE3 0.11 -0.05 -0.02 -0.04 7.59 7.59 1apgA1 TRP 211 HZ2 -0.03 0.02 -0.37 -0.04 7.44 7.02 1apgA1 TRP 211 HZ3 0.11 0.02 0.02 -0.04 7.13 7.24 1apgA1 TRP 211 HH2 0.04 -0.00 -0.13 -0.04 7.19 7.05 1apgA1 GLY 212 H 0.24 0.17 -0.13 -0.55 8.43 8.16 1apgA1 GLY 212 HA2 -0.30 0.05 0.44 -0.51 4.01 3.69 1apgA1 GLY 212 HA3 -0.02 0.03 0.35 -0.51 4.01 3.86 1apgA1 ARG 213 H -0.02 0.21 -0.09 -0.55 8.46 8.01 1apgA1 ARG 213 HA -0.12 -0.01 0.41 -0.75 4.34 3.87 1apgA1 ARG 213 HB2 -0.04 0.20 0.22 -0.04 1.90 2.23 1apgA1 ARG 213 HB3 -0.10 -0.02 0.03 -0.04 1.80 1.66 1apgA1 ARG 213 HG2 -0.06 -0.02 0.07 -0.04 1.67 1.62 1apgA1 ARG 213 HG3 -0.04 -0.08 0.08 -0.04 1.67 1.58 1apgA1 ARG 213 HD2 -0.03 -0.05 0.05 -0.04 3.22 3.15 1apgA1 ARG 213 HD3 -0.01 0.11 0.11 -0.04 3.22 3.39 1apgA1 LEU 214 H -0.08 0.55 -0.10 -0.55 8.37 8.19 1apgA1 LEU 214 HA -0.25 0.03 0.57 -0.75 4.35 3.95 1apgA1 LEU 214 HB2 -0.04 0.11 0.02 -0.04 1.64 1.69 1apgA1 LEU 214 HB3 -0.08 -0.02 -0.04 -0.04 1.64 1.46 1apgA1 LEU 214 HG 0.01 0.01 -0.14 -0.04 1.64 1.48 1apgA1 LEU 214 HD13 0.26 -0.01 -0.12 -0.04 0.93 1.02 1apgA1 LEU 214 HD23 -0.04 -0.01 -0.08 -0.04 0.89 0.72 1apgA1 SER 215 H -0.33 0.59 -0.05 -0.55 8.46 8.13 1apgA1 SER 215 HA -0.27 0.06 0.50 -0.75 4.49 4.03 1apgA1 SER 215 HB2 -0.50 0.12 0.23 -0.04 3.95 3.76 1apgA1 SER 215 HB3 -0.38 0.21 0.09 -0.04 3.93 3.81 1apgA1 THR 216 H -0.23 0.39 -0.10 -0.55 8.28 7.79 1apgA1 THR 216 HA -0.15 0.01 0.42 -0.75 4.39 3.91 1apgA1 THR 216 HB -0.16 0.06 0.12 -0.04 4.32 4.31 1apgA1 THR 216 HG23 -0.10 -0.02 -0.03 -0.04 1.22 1.03 1apgA1 ALA 217 H -0.29 0.52 -0.08 -0.55 8.40 8.01 1apgA1 ALA 217 HA -0.33 -0.02 0.30 -0.75 4.34 3.54 1apgA1 ALA 217 HB3 -1.03 0.03 0.09 -0.04 1.41 0.47 1apgA1 ILE 218 H -0.29 0.48 -0.34 -0.55 8.25 7.55 1apgA1 ILE 218 HA -0.01 -0.04 0.29 -0.75 4.18 3.67 1apgA1 ILE 218 HB -0.17 0.14 0.05 -0.04 1.89 1.87 1apgA1 ILE 218 HG12 0.16 -0.13 -0.06 -0.04 1.49 1.42 1apgA1 ILE 218 HG13 -0.22 0.11 0.04 -0.04 1.21 1.11 1apgA1 ILE 218 HG23 -0.28 -0.01 -0.01 -0.04 0.93 0.59 1apgA1 ILE 218 HD13 -0.03 -0.02 -0.04 -0.04 0.88 0.76 1apgA1 GLN 219 H -0.15 0.38 -0.22 -0.55 8.47 7.94 1apgA1 GLN 219 HA -0.04 0.09 0.77 -0.75 4.36 4.43 1apgA1 GLN 219 HB2 -0.12 0.10 0.22 -0.04 2.15 2.31 1apgA1 GLN 219 HB3 -0.08 -0.12 0.03 -0.04 2.02 1.81 1apgA1 GLN 219 HG2 -0.06 -0.02 0.02 -0.04 2.40 2.29 1apgA1 GLN 219 HG3 -0.11 0.05 -0.05 -0.04 2.39 2.23 1apgA1 GLN 219 HE21 -0.15 0.33 -0.09 -0.04 6.97 7.02 1apgA1 GLN 219 HE22 -0.15 0.02 -0.03 -0.04 7.69 7.50 1apgA1 GLU 220 H -0.06 0.67 -0.04 -0.55 8.60 8.63 1apgA1 GLU 220 HA 0.05 0.09 0.76 -0.75 4.29 4.44 1apgA1 GLU 220 HB2 0.01 -0.07 0.16 -0.04 2.09 2.15 1apgA1 GLU 220 HB3 -0.01 -0.03 0.03 -0.04 1.99 1.94 1apgA1 GLU 220 HG2 -0.06 0.05 0.04 -0.04 2.34 2.32 1apgA1 GLU 220 HG3 -0.05 0.05 0.01 -0.04 2.34 2.30 1apgA1 SER 221 H 0.08 0.31 -0.58 -0.55 8.46 7.73 1apgA1 SER 221 HA 0.16 0.13 1.05 -0.75 4.49 5.08 1apgA1 SER 221 HB2 0.10 -0.26 0.10 -0.04 3.95 3.84 1apgA1 SER 221 HB3 0.17 0.22 0.14 -0.04 3.93 4.42 1apgA1 ASN 222 H 0.18 0.17 0.03 -0.55 8.53 8.36 1apgA1 ASN 222 HA 0.11 -0.02 0.15 -0.75 4.76 4.26 1apgA1 ASN 222 HB2 0.06 0.19 0.25 -0.04 2.88 3.34 1apgA1 ASN 222 HB3 0.06 0.29 0.05 -0.04 2.79 3.15 1apgA1 ASN 222 HD21 0.04 -0.02 0.02 -0.04 7.03 7.03 1apgA1 ASN 222 HD22 0.06 -0.00 0.03 -0.04 7.74 7.79 1apgA1 GLN 223 H 0.10 0.10 0.11 -0.55 8.47 8.24 1apgA1 GLN 223 HA 0.26 0.16 0.68 -0.75 4.36 4.72 1apgA1 GLN 223 HB2 0.10 -0.01 0.12 -0.04 2.15 2.32 1apgA1 GLN 223 HB3 0.10 0.01 0.12 -0.04 2.02 2.20 1apgA1 GLN 223 HG2 0.05 -0.02 0.04 -0.04 2.40 2.43 1apgA1 GLN 223 HG3 0.04 -0.01 -0.07 -0.04 2.39 2.32 1apgA1 GLN 223 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 1apgA1 GLN 223 HE22 0.03 -0.00 0.03 -0.04 7.69 7.70 1apgA1 GLY 224 H 0.13 0.12 0.04 -0.55 8.43 8.17 1apgA1 GLY 224 HA2 -0.00 -0.05 0.34 -0.51 4.01 3.79 1apgA1 GLY 224 HA3 -0.01 0.10 0.71 -0.51 4.01 4.31 1apgA1 ALA 225 H -0.08 0.18 0.12 -0.55 8.40 8.07 1apgA1 ALA 225 HA -0.11 0.16 0.53 -0.75 4.34 4.16 1apgA1 ALA 225 HB3 -0.85 -0.00 -0.11 -0.04 1.41 0.41 1apgA1 PHE 226 H 0.17 0.10 0.22 -0.55 8.34 8.28 1apgA1 PHE 226 HA -0.01 0.08 0.59 -0.75 4.62 4.52 1apgA1 PHE 226 HB2 0.01 0.04 -0.35 -0.04 3.15 2.81 1apgA1 PHE 226 HB3 -0.03 -0.08 -0.01 -0.04 3.06 2.90 1apgA1 PHE 226 HD2 -0.08 0.13 -0.09 -0.04 7.28 7.20 1apgA1 PHE 226 HE2 -0.13 -0.03 -0.36 -0.04 7.38 6.82 1apgA1 PHE 226 HZ -0.09 -0.03 -0.36 -0.04 7.32 6.81 1apgA1 ALA 227 H 0.15 0.17 0.20 -0.55 8.40 8.37 1apgA1 ALA 227 HA 0.08 0.06 0.43 -0.75 4.34 4.15 1apgA1 ALA 227 HB3 0.05 -0.02 0.13 -0.04 1.41 1.53 1apgA1 SER 228 H 0.08 0.11 0.06 -0.55 8.46 8.16 1apgA1 SER 228 HA 0.07 0.18 0.85 -0.75 4.49 4.84 1apgA1 SER 228 HB2 -0.03 -0.02 0.05 -0.04 3.95 3.92 1apgA1 SER 228 HB3 -0.01 0.05 0.06 -0.04 3.93 3.99 1apgA1 PRO 229 HA -0.09 0.32 0.62 -0.51 4.44 4.79 1apgA1 PRO 229 HB2 -0.45 -0.06 -0.13 -0.04 2.28 1.60 1apgA1 PRO 229 HB3 -1.06 -0.01 -0.06 -0.04 2.02 0.85 1apgA1 PRO 229 HG2 -0.09 -0.01 0.01 -0.04 2.03 1.89 1apgA1 PRO 229 HG3 -0.01 0.00 0.02 -0.04 2.03 2.00 1apgA1 PRO 229 HD2 0.02 0.04 0.24 -0.04 3.68 3.94 1apgA1 PRO 229 HD3 0.13 0.22 0.18 -0.04 3.65 4.14 1apgA1 ILE 230 H -0.09 0.53 0.28 -0.55 8.25 8.42 1apgA1 ILE 230 HA -0.13 0.12 0.77 -0.75 4.18 4.19 1apgA1 ILE 230 HB -0.11 -0.02 0.11 -0.04 1.89 1.83 1apgA1 ILE 230 HG12 -0.18 -0.04 -0.16 -0.04 1.49 1.06 1apgA1 ILE 230 HG13 -0.14 -0.00 -0.01 -0.04 1.21 1.02 1apgA1 ILE 230 HG23 -0.12 -0.01 -0.20 -0.04 0.93 0.56 1apgA1 ILE 230 HD13 -0.31 0.03 -0.26 -0.04 0.88 0.31 1apgA1 GLN 231 H -0.14 0.16 0.07 -0.55 8.47 8.02 1apgA1 GLN 231 HA -0.25 0.22 0.92 -0.75 4.36 4.50 1apgA1 GLN 231 HB2 -0.12 -0.06 0.03 -0.04 2.15 1.96 1apgA1 GLN 231 HB3 -0.12 -0.05 0.10 -0.04 2.02 1.91 1apgA1 GLN 231 HG2 -0.15 0.25 0.06 -0.04 2.40 2.52 1apgA1 GLN 231 HG3 -0.11 -0.05 0.02 -0.04 2.39 2.22 1apgA1 GLN 231 HE21 -0.03 -0.11 -0.01 -0.04 6.97 6.78 1apgA1 GLN 231 HE22 -0.03 0.23 0.05 -0.04 7.69 7.89 1apgA1 LEU 232 H -0.62 0.71 0.29 -0.55 8.37 8.20 1apgA1 LEU 232 HA -0.27 0.14 0.87 -0.75 4.35 4.33 1apgA1 LEU 232 HB2 -1.48 -0.03 -0.12 -0.04 1.64 -0.03 1apgA1 LEU 232 HB3 -0.51 0.07 -0.01 -0.04 1.64 1.15 1apgA1 LEU 232 HG -0.13 -0.02 -0.11 -0.04 1.64 1.34 1apgA1 LEU 232 HD13 -0.13 0.02 -0.26 -0.04 0.93 0.52 1apgA1 LEU 232 HD23 -0.20 0.00 -0.24 -0.04 0.89 0.41 1apgA1 GLN 233 H -0.12 0.10 0.09 -0.55 8.47 7.99 1apgA1 GLN 233 HA 0.04 0.59 0.90 -0.75 4.36 5.14 1apgA1 GLN 233 HB2 -0.02 -0.09 -0.16 -0.04 2.15 1.84 1apgA1 GLN 233 HB3 0.03 0.05 -0.24 -0.04 2.02 1.82 1apgA1 GLN 233 HG2 0.01 0.33 -0.09 -0.04 2.40 2.60 1apgA1 GLN 233 HG3 -0.05 -0.02 -0.29 -0.04 2.39 2.00 1apgA1 GLN 233 HE21 -0.01 -0.11 -0.00 -0.04 6.97 6.81 1apgA1 GLN 233 HE22 0.00 0.22 0.09 -0.04 7.69 7.96 1apgA1 ARG 234 H 0.15 0.34 -0.00 -0.55 8.46 8.39 1apgA1 ARG 234 HA 0.14 0.13 0.64 -0.75 4.34 4.50 1apgA1 ARG 234 HB2 0.08 0.11 0.14 -0.04 1.90 2.19 1apgA1 ARG 234 HB3 0.03 -0.17 0.16 -0.04 1.80 1.78 1apgA1 ARG 234 HG2 -0.13 0.05 -0.05 -0.04 1.67 1.50 1apgA1 ARG 234 HG3 0.17 0.02 -0.17 -0.04 1.67 1.66 1apgA1 ARG 234 HD2 -0.00 -0.05 -0.02 -0.04 3.22 3.11 1apgA1 ARG 234 HD3 -0.04 -0.04 0.03 -0.04 3.22 3.14 1apgA1 ARG 235 H 0.06 0.13 0.12 -0.55 8.46 8.22 1apgA1 ARG 235 HA 0.08 -0.07 0.51 -0.75 4.34 4.11 1apgA1 ARG 235 HB2 0.07 0.01 0.18 -0.04 1.90 2.11 1apgA1 ARG 235 HB3 0.04 0.03 0.05 -0.04 1.80 1.88 1apgA1 ARG 235 HG2 0.05 0.04 0.04 -0.04 1.67 1.75 1apgA1 ARG 235 HG3 0.10 -0.08 0.10 -0.04 1.67 1.74 1apgA1 ARG 235 HD2 0.07 0.02 0.01 -0.04 3.22 3.28 1apgA1 ARG 235 HD3 0.17 -0.00 0.02 -0.04 3.22 3.37 1apgA1 ASN 236 H 0.03 0.03 -0.02 -0.55 8.53 8.02 1apgA1 ASN 236 HA 0.02 0.19 0.73 -0.75 4.76 4.94 1apgA1 ASN 236 HB2 0.01 0.06 0.09 -0.04 2.88 3.00 1apgA1 ASN 236 HB3 0.01 0.01 0.09 -0.04 2.79 2.86 1apgA1 ASN 236 HD21 0.01 0.01 -0.07 -0.04 7.03 6.94 1apgA1 ASN 236 HD22 0.01 0.06 -0.04 -0.04 7.74 7.73 1apgA1 GLY 237 H 0.01 0.14 0.09 -0.55 8.43 8.12 1apgA1 GLY 237 HA2 0.02 0.08 0.03 -0.51 4.01 3.63 1apgA1 GLY 237 HA3 0.01 0.02 0.31 -0.51 4.01 3.85 1apgA1 SER 238 H 0.04 0.12 -0.23 -0.55 8.46 7.83 1apgA1 SER 238 HA 0.04 0.06 0.37 -0.75 4.49 4.21 1apgA1 SER 238 HB2 0.05 0.02 0.10 -0.04 3.95 4.08 1apgA1 SER 238 HB3 0.07 0.00 0.05 -0.04 3.93 4.01 1apgA1 LYS 239 H 0.06 0.04 0.15 -0.55 8.42 8.11 1apgA1 LYS 239 HA 0.05 0.09 0.54 -0.75 4.32 4.24 1apgA1 LYS 239 HB2 0.10 -0.09 0.08 -0.04 1.87 1.91 1apgA1 LYS 239 HB3 0.10 0.05 -0.03 -0.04 1.79 1.86 1apgA1 LYS 239 HG2 0.05 0.02 0.02 -0.04 1.46 1.51 1apgA1 LYS 239 HG3 0.04 0.04 0.08 -0.04 1.46 1.58 1apgA1 LYS 239 HD2 0.03 0.02 0.06 -0.04 1.69 1.75 1apgA1 LYS 239 HD3 0.04 -0.09 0.08 -0.04 1.68 1.68 1apgA1 LYS 239 HE2 0.02 -0.01 0.01 -0.04 2.99 2.98 1apgA1 LYS 239 HE3 0.03 0.01 0.01 -0.04 2.99 3.01 1apgA1 PHE 240 H 0.46 -0.01 -0.06 -0.55 8.34 8.18 1apgA1 PHE 240 HA 0.00 -0.04 -0.04 -0.75 4.62 3.79 1apgA1 PHE 240 HB2 -0.00 0.08 0.03 -0.04 3.15 3.22 1apgA1 PHE 240 HB3 -0.00 -0.07 0.07 -0.04 3.06 3.01 1apgA1 PHE 240 HD2 -0.02 0.02 -0.28 -0.04 7.28 6.97 1apgA1 PHE 240 HE2 -0.04 0.04 -0.54 -0.04 7.38 6.79 1apgA1 PHE 240 HZ -0.09 0.04 -0.16 -0.04 7.32 7.06 1apgA1 SER 241 H 0.12 0.13 0.14 -0.55 8.46 8.30 1apgA1 SER 241 HA -0.22 0.30 0.96 -0.75 4.49 4.78 1apgA1 SER 241 HB2 -0.05 -0.07 0.04 -0.04 3.95 3.82 1apgA1 SER 241 HB3 -0.54 0.03 -0.12 -0.04 3.93 3.26 1apgA1 VAL 242 H -0.20 0.78 0.22 -0.55 8.24 8.49 1apgA1 VAL 242 HA 0.06 -0.01 0.85 -0.75 4.13 4.27 1apgA1 VAL 242 HB 0.00 0.10 0.14 -0.04 2.12 2.32 1apgA1 VAL 242 HG13 0.19 -0.02 -0.11 -0.04 0.97 1.00 1apgA1 VAL 242 HG23 0.17 -0.01 -0.17 -0.04 0.95 0.90 1apgA1 TYR 243 H 0.10 0.08 0.10 -0.55 8.29 8.02 1apgA1 TYR 243 HA 0.07 0.22 0.60 -0.75 4.56 4.68 1apgA1 TYR 243 HB2 -0.04 -0.08 0.06 -0.04 3.06 2.96 1apgA1 TYR 243 HB3 -0.07 0.12 -0.01 -0.04 2.98 2.98 1apgA1 TYR 243 HD2 0.02 0.09 -0.06 -0.04 7.15 7.16 1apgA1 TYR 243 HE2 0.02 0.01 -0.04 -0.04 6.85 6.80 1apgA1 ASP 244 H -0.02 -0.05 0.08 -0.55 8.40 7.86 1apgA1 ASP 244 HA -0.64 0.32 0.85 -0.75 4.63 4.40 1apgA1 ASP 244 HB2 -0.06 0.03 -0.06 -0.04 2.71 2.57 1apgA1 ASP 244 HB3 -0.07 -0.09 0.00 -0.04 2.70 2.51 1apgA1 VAL 245 H -0.33 0.24 0.01 -0.55 8.24 7.60 1apgA1 VAL 245 HA 0.07 0.13 0.40 -0.75 4.13 3.98 1apgA1 VAL 245 HB -0.09 0.09 0.11 -0.04 2.12 2.19 1apgA1 VAL 245 HG13 -0.22 0.04 0.02 -0.04 0.97 0.77 1apgA1 VAL 245 HG23 -0.06 -0.01 -0.08 -0.04 0.95 0.76 1apgA1 SER 246 H -0.05 0.04 -0.23 -0.55 8.46 7.67 1apgA1 SER 246 HA 0.01 0.13 0.25 -0.75 4.49 4.13 1apgA1 SER 246 HB2 0.01 0.06 -0.03 -0.04 3.95 3.94 1apgA1 SER 246 HB3 -0.01 0.02 0.07 -0.04 3.93 3.98 1apgA1 ILE 247 H 0.02 0.12 -0.25 -0.55 8.25 7.59 1apgA1 ILE 247 HA 0.03 0.10 0.46 -0.75 4.18 4.01 1apgA1 ILE 247 HB 0.04 -0.04 0.04 -0.04 1.89 1.89 1apgA1 ILE 247 HG12 0.07 0.04 -0.15 -0.04 1.49 1.41 1apgA1 ILE 247 HG13 0.02 -0.00 0.03 -0.04 1.21 1.22 1apgA1 ILE 247 HG23 0.08 0.01 -0.02 -0.04 0.93 0.97 1apgA1 ILE 247 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.85 1apgA1 LEU 248 H 0.06 0.26 -0.26 -0.55 8.37 7.88 1apgA1 LEU 248 HA 0.08 -0.01 0.34 -0.75 4.35 4.02 1apgA1 LEU 248 HB2 0.07 0.19 0.15 -0.04 1.64 2.01 1apgA1 LEU 248 HB3 0.06 -0.01 0.07 -0.04 1.64 1.73 1apgA1 LEU 248 HG 0.13 -0.03 0.00 -0.04 1.64 1.70 1apgA1 LEU 248 HD13 0.19 -0.00 -0.08 -0.04 0.93 1.00 1apgA1 LEU 248 HD23 0.11 -0.01 -0.11 -0.04 0.89 0.83 1apgA1 ILE 249 H 0.04 0.21 -0.40 -0.55 8.25 7.54 1apgA1 ILE 249 HA 0.03 0.12 0.29 -0.75 4.18 3.87 1apgA1 ILE 249 HB 0.03 0.15 0.11 -0.04 1.89 2.13 1apgA1 ILE 249 HG12 0.03 0.18 0.06 -0.04 1.49 1.71 1apgA1 ILE 249 HG13 0.02 0.14 0.01 -0.04 1.21 1.34 1apgA1 ILE 249 HG23 0.03 -0.02 -0.10 -0.04 0.93 0.80 1apgA1 ILE 249 HD13 0.03 -0.06 -0.05 -0.04 0.88 0.77 1apgA1 PRO 250 HA 0.05 0.16 0.74 -0.51 4.44 4.88 1apgA1 PRO 250 HB2 0.07 -0.05 0.03 -0.04 2.28 2.29 1apgA1 PRO 250 HB3 0.05 -0.01 0.08 -0.04 2.02 2.09 1apgA1 PRO 250 HG2 0.06 0.09 -0.01 -0.04 2.03 2.12 1apgA1 PRO 250 HG3 0.04 -0.05 0.03 -0.04 2.03 2.02 1apgA1 PRO 250 HD2 0.04 0.17 -0.04 -0.04 3.68 3.81 1apgA1 PRO 250 HD3 0.04 0.06 0.01 -0.04 3.65 3.72 1apgA1 ILE 251 H 0.08 0.42 -0.35 -0.55 8.25 7.85 1apgA1 ILE 251 HA 0.19 -0.05 0.81 -0.75 4.18 4.37 1apgA1 ILE 251 HB 0.10 0.16 0.05 -0.04 1.89 2.16 1apgA1 ILE 251 HG12 -0.02 -0.03 -0.05 -0.04 1.49 1.35 1apgA1 ILE 251 HG13 0.21 -0.16 0.03 -0.04 1.21 1.26 1apgA1 ILE 251 HG23 0.22 -0.02 -0.13 -0.04 0.93 0.96 1apgA1 ILE 251 HD13 0.12 0.03 -0.23 -0.04 0.88 0.75 1apgA1 ILE 252 H 0.05 0.62 0.13 -0.55 8.25 8.50 1apgA1 ILE 252 HA -0.21 0.10 1.00 -0.75 4.18 4.31 1apgA1 ILE 252 HB -0.02 0.06 0.08 -0.04 1.89 1.97 1apgA1 ILE 252 HG12 -0.06 -0.03 -0.08 -0.04 1.49 1.28 1apgA1 ILE 252 HG13 0.05 -0.03 -0.01 -0.04 1.21 1.18 1apgA1 ILE 252 HG23 -0.10 -0.02 -0.11 -0.04 0.93 0.66 1apgA1 ILE 252 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.75 1apgA1 ALA 253 H -0.10 0.64 0.41 -0.55 8.40 8.81 1apgA1 ALA 253 HA 0.01 0.15 0.84 -0.75 4.34 4.58 1apgA1 ALA 253 HB3 -0.01 -0.00 -0.03 -0.04 1.41 1.33 1apgA1 LEU 254 H -0.02 0.34 0.30 -0.55 8.37 8.44 1apgA1 LEU 254 HA 0.07 0.31 0.84 -0.75 4.35 4.82 1apgA1 LEU 254 HB2 0.09 -0.11 -0.06 -0.04 1.64 1.53 1apgA1 LEU 254 HB3 0.17 -0.03 -0.08 -0.04 1.64 1.65 1apgA1 LEU 254 HG 0.00 0.05 -0.43 -0.04 1.64 1.23 1apgA1 LEU 254 HD13 -0.02 -0.04 -0.28 -0.04 0.93 0.55 1apgA1 LEU 254 HD23 0.03 0.02 -0.10 -0.04 0.89 0.80 1apgA1 MET 255 H 0.11 0.42 0.22 -0.55 8.47 8.67 1apgA1 MET 255 HA -0.03 0.10 0.92 -0.75 4.52 4.75 1apgA1 MET 255 HB2 -0.05 0.09 0.02 -0.04 2.15 2.17 1apgA1 MET 255 HB3 -0.21 0.08 -0.08 -0.04 2.03 1.77 1apgA1 MET 255 HG2 -0.19 -0.07 -0.06 -0.04 2.63 2.28 1apgA1 MET 255 HG3 -0.06 0.03 -0.26 -0.04 2.56 2.22 1apgA1 MET 255 HE3 -0.04 0.02 -0.14 -0.04 2.10 1.90 1apgA1 VAL 256 H -0.92 0.09 0.13 -0.55 8.24 6.98 1apgA1 VAL 256 HA -0.03 0.14 0.62 -0.75 4.13 4.10 1apgA1 VAL 256 HB -0.52 -0.04 0.13 -0.04 2.12 1.64 1apgA1 VAL 256 HG13 -0.70 -0.02 0.02 -0.04 0.97 0.22 1apgA1 VAL 256 HG23 -0.06 0.13 0.08 -0.04 0.95 1.06 1apgA1 TYR 257 H 0.09 0.23 0.15 -0.55 8.29 8.20 1apgA1 TYR 257 HA -0.07 0.04 0.49 -0.75 4.56 4.26 1apgA1 TYR 257 HB2 -0.03 0.24 -0.01 -0.04 3.06 3.22 1apgA1 TYR 257 HB3 -0.05 -0.07 0.02 -0.04 2.98 2.84 1apgA1 TYR 257 HD2 -0.03 0.06 -0.34 -0.04 7.15 6.81 1apgA1 TYR 257 HE2 -0.01 -0.02 -0.18 -0.04 6.85 6.60 1apgA1 ARG 258 H -0.23 0.12 0.18 -0.55 8.46 7.98 1apgA1 ARG 258 HA -0.00 0.12 0.83 -0.75 4.34 4.53 1apgA1 ARG 258 HB2 -0.14 0.03 0.10 -0.04 1.90 1.85 1apgA1 ARG 258 HB3 -0.09 -0.04 0.00 -0.04 1.80 1.63 1apgA1 ARG 258 HG2 -0.16 0.19 -0.38 -0.04 1.67 1.28 1apgA1 ARG 258 HG3 -0.15 -0.06 -0.17 -0.04 1.67 1.25 1apgA1 ARG 258 HD2 -0.09 -0.06 -0.01 -0.04 3.22 3.02 1apgA1 ARG 258 HD3 -0.07 0.10 -0.03 -0.04 3.22 3.17 1apgA1 CYS 259 H -0.34 0.22 0.22 -0.55 8.50 8.05 1apgA1 CYS 259 HA -0.10 0.11 0.75 -0.75 4.58 4.58 1apgA1 CYS 259 HB2 -0.08 0.08 0.11 -0.04 2.97 3.04 1apgA1 CYS 259 HB3 -0.07 0.00 -0.10 -0.04 2.97 2.77 1apgA1 ALA 260 H -0.08 0.06 0.12 -0.55 8.40 7.96 1apgA1 ALA 260 HA -0.23 0.13 0.66 -0.75 4.34 4.15 1apgA1 ALA 260 HB3 0.04 -0.01 0.05 -0.04 1.41 1.46 1apgA1 PRO 261 HA -0.04 0.13 0.59 -0.51 4.44 4.61 1apgA1 PRO 261 HB2 -0.07 0.16 0.10 -0.04 2.28 2.42 1apgA1 PRO 261 HB3 -0.10 0.07 0.17 -0.04 2.02 2.12 1apgA1 PRO 261 HG2 0.00 -0.01 0.05 -0.04 2.03 2.04 1apgA1 PRO 261 HG3 0.02 0.09 0.03 -0.04 2.03 2.14 1apgA1 PRO 261 HD2 -0.00 0.03 0.07 -0.04 3.68 3.74 1apgA1 PRO 261 HD3 -0.04 0.09 0.19 -0.04 3.65 3.85 1apgA1 PRO 262 HA -0.05 0.08 0.71 -0.51 4.44 4.67 1apgA1 PRO 262 HB2 -0.08 -0.01 0.04 -0.04 2.28 2.19 1apgA1 PRO 262 HB3 -0.06 0.01 0.12 -0.04 2.02 2.05 1apgA1 PRO 262 HG2 -0.20 -0.04 0.19 -0.04 2.03 1.94 1apgA1 PRO 262 HG3 -0.17 0.02 0.10 -0.04 2.03 1.94 1apgA1 PRO 262 HD2 -0.24 0.09 0.27 -0.04 3.68 3.76 1apgA1 PRO 262 HD3 -0.09 0.16 0.15 -0.04 3.65 3.83 1apgA1 PRO 263 HA -0.02 0.18 0.06 -0.51 4.44 4.15 1apgA1 PRO 263 HB2 -0.03 0.07 0.09 -0.04 2.28 2.37 1apgA1 PRO 263 HB3 -0.02 -0.04 0.14 -0.04 2.02 2.06 1apgA1 PRO 263 HG2 -0.02 0.02 0.05 -0.04 2.03 2.04 1apgA1 PRO 263 HG3 -0.02 0.04 0.11 -0.04 2.03 2.12 1apgA1 PRO 263 HD2 -0.04 0.13 -0.25 -0.04 3.68 3.47 1apgA1 PRO 263 HD3 -0.04 0.07 0.05 -0.04 3.65 3.70 1apgA1 SER 264 H -0.01 0.09 0.01 -0.55 8.46 8.00 1apgA1 SER 264 HA -0.00 0.10 0.52 -0.75 4.49 4.35 1apgA1 SER 264 HB2 -0.00 -0.01 0.22 -0.04 3.95 4.12 1apgA1 SER 264 HB3 0.01 0.05 0.11 -0.04 3.93 4.06 1apgA1 SER 265 H -0.04 0.33 0.15 -0.55 8.46 8.35 1apgA1 SER 265 HA -0.02 0.05 0.31 -0.75 4.49 4.07 1apgA1 SER 265 HB2 -0.04 -0.03 -0.44 -0.04 3.95 3.40 1apgA1 SER 265 HB3 -0.06 -0.03 -0.04 -0.04 3.93 3.76 1apgA1 GLN 266 H -0.12 0.33 0.16 -0.55 8.47 8.29 1apgA1 GLN 266 HA -0.18 -0.13 0.32 -0.75 4.36 3.61 1apgA1 GLN 266 HB2 -0.28 0.15 0.22 -0.04 2.15 2.20 1apgA1 GLN 266 HB3 -0.36 -0.00 0.19 -0.04 2.02 1.81 1apgA1 GLN 266 HG2 -0.84 0.01 0.04 -0.04 2.40 1.58 1apgA1 GLN 266 HG3 -1.84 0.03 -0.21 -0.04 2.39 0.33 1apgA1 GLN 266 HE21 -0.19 -0.01 0.05 -0.04 6.97 6.78 1apgA1 GLN 266 HE22 -0.37 -0.09 0.10 -0.04 7.69 7.30 1apgA1 PHE 267 H -0.17 0.08 0.13 -0.55 8.34 7.83 1apgA1 PHE 267 HA -0.16 0.01 0.24 -0.75 4.62 3.96 1apgA1 PHE 267 HB2 -0.08 0.43 0.64 -0.04 3.15 4.10 1apgA1 PHE 267 HB3 -0.20 -0.39 0.31 -0.04 3.06 2.74 1apgA1 PHE 267 HD2 -0.23 0.02 0.06 -0.04 7.28 7.08 1apgA1 PHE 267 HE2 -0.04 0.04 0.08 -0.04 7.38 7.42 1apgA1 PHE 267 HZ 0.09 -0.01 0.05 -0.04 7.32 7.42