============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 21 1.000 -16.853 81.299 96.035 -99.200 -91.000 TYR 34 0.840 -5.556 78.274 93.299 -99.200 -91.000 HIS 58 0.900 -20.143 77.403 87.284 -99.200 -91.000 PHE 82 1.000 -30.517 69.978 96.623 -99.200 -91.000 PHE 105 1.000 -26.288 77.429 100.043 -99.200 -91.000 PHE 132 1.000 -28.992 73.351 92.321 -99.200 -91.000 TYR 133 0.840 -33.907 78.619 89.187 -99.200 -91.000 TYR 154 0.840 -31.758 88.322 94.462 -99.200 -91.000 TYR 158 0.840 -21.654 91.287 87.504 -99.200 -91.000 PHE 163 1.000 -8.889 83.607 83.688 -99.200 -91.000 HIS 167 0.900 -15.090 79.158 79.888 -99.200 -91.000 TYR 187 0.840 -8.690 94.051 94.343 -99.200 -91.000 TYR 195 0.840 1.426 84.683 84.269 -99.200 -91.000 PHE 196 1.000 -3.967 82.619 81.586 -99.200 -91.000 TYR 232 0.840 7.257 70.719 70.576 -99.200 -91.000 TYR 241 0.840 -8.062 57.402 76.775 -99.200 -91.000 PHE 243 1.000 -7.516 64.986 69.244 -99.200 -91.000 TYR 249 0.840 -3.027 54.085 67.029 -99.200 -91.000 PHE 263 1.000 -13.782 69.604 66.084 -99.200 -91.000 HIS 284 0.900 -3.237 54.546 75.926 -99.200 -91.000 HIS 287 0.900 -8.641 47.494 87.209 -99.200 -91.000 PHE 290 1.000 -12.881 56.372 86.917 -99.200 -91.000 HIS 308 0.900 -7.613 45.378 80.337 -99.200 -91.000 TYR 321 0.840 2.344 63.494 76.427 -99.200 -91.000 TRP 333 1.040 -1.348 70.026 82.637 -99.200 -91.000 TRP6 333 1.020 -0.654 69.426 84.803 -99.200 -91.000 PHE 340 1.000 -5.823 64.906 90.425 -99.200 -91.000 TYR 345 0.840 -5.686 53.753 87.738 -99.200 -91.000 PHE 350 1.000 0.565 64.001 91.845 -99.200 -91.000 HIS 361 0.900 14.202 75.722 91.354 -99.200 -91.000 HIS 363 0.900 16.567 74.228 83.010 -99.200 -91.000 HIS 389 0.900 -1.531 82.853 86.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 13pkA1 GLU 5 HA 0.03 -0.07 0.11 -0.75 4.29 3.61 13pkA1 GLU 5 HB2 0.02 0.01 0.01 -0.04 2.09 2.09 13pkA1 GLU 5 HB3 0.02 -0.01 -0.04 -0.04 1.99 1.92 13pkA1 GLU 5 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.27 13pkA1 GLU 5 HG3 0.03 0.13 -0.18 -0.04 2.34 2.28 13pkA1 LYS 6 H 0.04 0.06 0.03 -0.55 8.42 7.99 13pkA1 LYS 6 HA 0.03 0.07 0.90 -0.75 4.32 4.57 13pkA1 LYS 6 HB2 0.05 -0.11 0.00 -0.04 1.87 1.77 13pkA1 LYS 6 HB3 0.05 0.06 -0.08 -0.04 1.79 1.78 13pkA1 LYS 6 HG2 0.05 -0.08 -0.09 -0.04 1.46 1.29 13pkA1 LYS 6 HG3 0.06 -0.00 -0.12 -0.04 1.46 1.35 13pkA1 LYS 6 HD2 0.04 0.04 -0.55 -0.04 1.69 1.18 13pkA1 LYS 6 HD3 0.03 -0.11 -0.30 -0.04 1.68 1.26 13pkA1 LYS 6 HE2 0.03 -0.13 -0.17 -0.04 2.99 2.69 13pkA1 LYS 6 HE3 0.04 0.04 -0.21 -0.04 2.99 2.82 13pkA1 LYS 7 H 0.03 0.81 0.49 -0.55 8.42 9.19 13pkA1 LYS 7 HA 0.03 0.04 0.47 -0.75 4.32 4.10 13pkA1 LYS 7 HB2 0.03 -0.01 0.21 -0.04 1.87 2.06 13pkA1 LYS 7 HB3 0.03 0.12 0.30 -0.04 1.79 2.20 13pkA1 LYS 7 HG2 0.02 0.00 -0.16 -0.04 1.46 1.28 13pkA1 LYS 7 HG3 0.02 -0.04 0.09 -0.04 1.46 1.49 13pkA1 LYS 7 HD2 0.02 0.03 0.02 -0.04 1.69 1.71 13pkA1 LYS 7 HD3 0.03 -0.03 -0.04 -0.04 1.68 1.60 13pkA1 LYS 7 HE2 0.02 -0.06 -0.21 -0.04 2.99 2.70 13pkA1 LYS 7 HE3 0.02 0.05 -0.11 -0.04 2.99 2.90 13pkA1 SER 8 H 0.03 0.14 0.24 -0.55 8.46 8.32 13pkA1 SER 8 HA 0.02 0.27 0.99 -0.75 4.49 5.02 13pkA1 SER 8 HB2 0.08 0.10 0.09 -0.04 3.95 4.18 13pkA1 SER 8 HB3 0.06 0.07 0.15 -0.04 3.93 4.17 13pkA1 ILE 9 H -0.10 0.33 0.21 -0.55 8.25 8.14 13pkA1 ILE 9 HA -0.07 0.09 0.32 -0.75 4.18 3.76 13pkA1 ILE 9 HB -0.20 0.09 -0.19 -0.04 1.89 1.55 13pkA1 ILE 9 HG12 -0.36 0.15 0.22 -0.04 1.49 1.45 13pkA1 ILE 9 HG13 -0.51 -0.05 0.11 -0.04 1.21 0.71 13pkA1 ILE 9 HG23 -0.17 0.01 -0.05 -0.04 0.93 0.68 13pkA1 ILE 9 HD13 -1.20 -0.03 0.08 -0.04 0.88 -0.31 13pkA1 ASN 10 H 0.05 -0.00 -0.25 -0.55 8.53 7.78 13pkA1 ASN 10 HA 0.07 0.11 0.37 -0.75 4.76 4.55 13pkA1 ASN 10 HB2 0.10 -0.08 0.03 -0.04 2.88 2.89 13pkA1 ASN 10 HB3 0.07 0.09 -0.04 -0.04 2.79 2.88 13pkA1 ASN 10 HD21 0.22 -0.00 0.00 -0.04 7.03 7.21 13pkA1 ASN 10 HD22 0.12 0.09 0.05 -0.04 7.74 7.96 13pkA1 GLU 11 H 0.03 0.25 -0.43 -0.55 8.60 7.90 13pkA1 GLU 11 HA 0.02 0.14 0.59 -0.75 4.29 4.29 13pkA1 GLU 11 HB2 0.02 0.01 0.13 -0.04 2.09 2.21 13pkA1 GLU 11 HB3 0.02 0.02 0.12 -0.04 1.99 2.11 13pkA1 GLU 11 HG2 0.02 0.05 0.05 -0.04 2.34 2.42 13pkA1 GLU 11 HG3 0.02 0.06 0.00 -0.04 2.34 2.38 13pkA1 CYS 12 H 0.00 0.51 -0.35 -0.55 8.50 8.11 13pkA1 CYS 12 HA 0.01 0.13 0.71 -0.75 4.58 4.67 13pkA1 CYS 12 HB2 -0.02 0.06 0.01 -0.04 2.97 2.98 13pkA1 CYS 12 HB3 -0.00 0.02 -0.07 -0.04 2.97 2.88 13pkA1 ASP 13 H 0.01 0.16 0.11 -0.55 8.40 8.14 13pkA1 ASP 13 HA 0.01 0.10 0.76 -0.75 4.63 4.75 13pkA1 ASP 13 HB2 0.01 0.03 0.09 -0.04 2.71 2.79 13pkA1 ASP 13 HB3 0.01 -0.00 0.17 -0.04 2.70 2.83 13pkA1 LEU 14 H 0.00 0.15 0.09 -0.55 8.37 8.07 13pkA1 LEU 14 HA -0.00 0.18 0.83 -0.75 4.35 4.61 13pkA1 LEU 14 HB2 -0.00 0.06 -0.06 -0.04 1.64 1.60 13pkA1 LEU 14 HB3 -0.01 -0.05 -0.04 -0.04 1.64 1.49 13pkA1 LEU 14 HG -0.01 0.15 -0.39 -0.04 1.64 1.35 13pkA1 LEU 14 HD13 -0.04 -0.02 -0.15 -0.04 0.93 0.68 13pkA1 LEU 14 HD23 -0.02 0.02 -0.28 -0.04 0.89 0.57 13pkA1 LYS 15 H 0.01 -0.05 0.07 -0.55 8.42 7.89 13pkA1 LYS 15 HA 0.01 0.21 0.37 -0.75 4.32 4.14 13pkA1 LYS 15 HB2 0.01 0.00 0.20 -0.04 1.87 2.04 13pkA1 LYS 15 HB3 0.01 -0.07 0.10 -0.04 1.79 1.78 13pkA1 LYS 15 HG2 0.01 -0.07 0.01 -0.04 1.46 1.36 13pkA1 LYS 15 HG3 0.01 0.05 -0.07 -0.04 1.46 1.40 13pkA1 LYS 15 HD2 0.01 -0.06 0.05 -0.04 1.69 1.64 13pkA1 LYS 15 HD3 0.01 0.11 0.15 -0.04 1.68 1.90 13pkA1 LYS 15 HE2 0.01 -0.01 0.11 -0.04 2.99 3.06 13pkA1 LYS 15 HE3 0.01 -0.09 0.04 -0.04 2.99 2.91 13pkA1 GLY 16 H 0.00 0.64 0.25 -0.55 8.43 8.77 13pkA1 GLY 16 HA2 0.01 0.04 0.45 -0.51 4.01 3.99 13pkA1 GLY 16 HA3 0.01 -0.05 0.37 -0.51 4.01 3.83 13pkA1 LYS 17 H 0.00 0.60 -0.24 -0.55 8.42 8.22 13pkA1 LYS 17 HA 0.01 0.17 0.95 -0.75 4.32 4.69 13pkA1 LYS 17 HB2 0.00 0.03 0.02 -0.04 1.87 1.88 13pkA1 LYS 17 HB3 0.01 -0.15 0.01 -0.04 1.79 1.62 13pkA1 LYS 17 HG2 0.01 -0.01 -0.15 -0.04 1.46 1.27 13pkA1 LYS 17 HG3 0.01 0.26 -0.43 -0.04 1.46 1.26 13pkA1 LYS 17 HD2 0.01 0.40 0.06 -0.04 1.69 2.12 13pkA1 LYS 17 HD3 0.01 -0.13 -0.03 -0.04 1.68 1.49 13pkA1 LYS 17 HE2 0.01 -0.04 -0.07 -0.04 2.99 2.85 13pkA1 LYS 17 HE3 0.01 -0.04 -0.18 -0.04 2.99 2.74 13pkA1 LYS 18 H 0.02 0.17 0.16 -0.55 8.42 8.22 13pkA1 LYS 18 HA 0.01 0.13 0.76 -0.75 4.32 4.46 13pkA1 LYS 18 HB2 0.03 -0.09 0.27 -0.04 1.87 2.04 13pkA1 LYS 18 HB3 0.02 0.05 -0.02 -0.04 1.79 1.80 13pkA1 LYS 18 HG2 0.01 -0.02 -0.12 -0.04 1.46 1.29 13pkA1 LYS 18 HG3 0.01 -0.01 -0.08 -0.04 1.46 1.35 13pkA1 LYS 18 HD2 0.03 -0.00 0.03 -0.04 1.69 1.71 13pkA1 LYS 18 HD3 0.02 0.05 -0.01 -0.04 1.68 1.70 13pkA1 LYS 18 HE2 0.00 -0.02 -0.11 -0.04 2.99 2.83 13pkA1 LYS 18 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.88 13pkA1 VAL 19 H -0.00 0.68 0.28 -0.55 8.24 8.64 13pkA1 VAL 19 HA 0.00 0.23 0.81 -0.75 4.13 4.42 13pkA1 VAL 19 HB -0.03 -0.05 0.10 -0.04 2.12 2.10 13pkA1 VAL 19 HG13 -0.06 -0.02 -0.30 -0.04 0.97 0.54 13pkA1 VAL 19 HG23 -0.02 0.03 -0.07 -0.04 0.95 0.85 13pkA1 LEU 20 H 0.02 0.82 0.32 -0.55 8.37 8.98 13pkA1 LEU 20 HA 0.01 0.21 0.70 -0.75 4.35 4.52 13pkA1 LEU 20 HB2 0.13 0.15 0.10 -0.04 1.64 1.98 13pkA1 LEU 20 HB3 0.17 -0.11 -0.01 -0.04 1.64 1.64 13pkA1 LEU 20 HG 0.15 -0.08 -0.09 -0.04 1.64 1.57 13pkA1 LEU 20 HD13 0.11 0.01 -0.23 -0.04 0.93 0.77 13pkA1 LEU 20 HD23 0.13 0.05 -0.16 -0.04 0.89 0.87 13pkA1 ILE 21 H -0.08 0.55 0.31 -0.55 8.25 8.47 13pkA1 ILE 21 HA -0.33 0.38 1.15 -0.75 4.18 4.62 13pkA1 ILE 21 HB -0.13 -0.08 0.03 -0.04 1.89 1.67 13pkA1 ILE 21 HG12 -0.14 0.04 -0.32 -0.04 1.49 1.03 13pkA1 ILE 21 HG13 -0.09 0.17 -0.34 -0.04 1.21 0.91 13pkA1 ILE 21 HG23 -0.17 -0.03 -0.20 -0.04 0.93 0.49 13pkA1 ILE 21 HD13 -0.07 -0.02 -0.16 -0.04 0.88 0.58 13pkA1 ARG 22 H -0.37 0.50 0.32 -0.55 8.46 8.36 13pkA1 ARG 22 HA -0.09 0.21 0.96 -0.75 4.34 4.67 13pkA1 ARG 22 HB2 -0.01 0.19 0.11 -0.04 1.90 2.14 13pkA1 ARG 22 HB3 -0.01 -0.20 0.19 -0.04 1.80 1.74 13pkA1 ARG 22 HG2 0.07 -0.00 -0.05 -0.04 1.67 1.65 13pkA1 ARG 22 HG3 0.13 -0.03 -0.34 -0.04 1.67 1.39 13pkA1 ARG 22 HD2 0.03 -0.12 -0.17 -0.04 3.22 2.91 13pkA1 ARG 22 HD3 -0.02 0.32 0.08 -0.04 3.22 3.56 13pkA1 VAL 23 H -0.24 0.57 0.28 -0.55 8.24 8.30 13pkA1 VAL 23 HA -0.18 0.06 0.68 -0.75 4.13 3.94 13pkA1 VAL 23 HB -0.73 -0.00 -0.05 -0.04 2.12 1.30 13pkA1 VAL 23 HG13 -0.30 0.02 -0.19 -0.04 0.97 0.46 13pkA1 VAL 23 HG23 -1.15 0.01 -0.15 -0.04 0.95 -0.39 13pkA1 ASP 24 H -0.09 0.30 -0.02 -0.55 8.40 8.04 13pkA1 ASP 24 HA -0.06 0.12 0.92 -0.75 4.63 4.86 13pkA1 ASP 24 HB2 0.05 -0.06 -0.08 -0.04 2.71 2.58 13pkA1 ASP 24 HB3 0.07 0.11 0.20 -0.04 2.70 3.03 13pkA1 PHE 25 H -0.03 0.23 -0.07 -0.55 8.34 7.91 13pkA1 PHE 25 HA -0.05 0.19 0.70 -0.75 4.62 4.71 13pkA1 PHE 25 HB2 -0.05 0.01 -0.04 -0.04 3.15 3.02 13pkA1 PHE 25 HB3 -0.05 -0.01 0.12 -0.04 3.06 3.08 13pkA1 PHE 25 HD2 -0.02 0.10 -0.34 -0.04 7.28 6.98 13pkA1 PHE 25 HE2 -0.01 0.08 -0.09 -0.04 7.38 7.32 13pkA1 PHE 25 HZ -0.02 0.09 -0.09 -0.04 7.32 7.25 13pkA1 ASN 26 H -0.04 0.04 -0.38 -0.55 8.53 7.60 13pkA1 ASN 26 HA -0.08 0.14 0.67 -0.75 4.76 4.74 13pkA1 ASN 26 HB2 -0.50 0.07 0.10 -0.04 2.88 2.50 13pkA1 ASN 26 HB3 -0.05 -0.04 0.18 -0.04 2.79 2.84 13pkA1 ASN 26 HD21 0.10 -0.02 0.03 -0.04 7.03 7.10 13pkA1 ASN 26 HD22 0.13 -0.01 0.06 -0.04 7.74 7.88 13pkA1 VAL 27 H 0.00 0.54 0.00 -0.55 8.24 8.24 13pkA1 VAL 27 HA 0.03 0.05 0.62 -0.75 4.13 4.08 13pkA1 VAL 27 HB 0.00 0.30 0.20 -0.04 2.12 2.58 13pkA1 VAL 27 HG13 -0.02 -0.06 -0.06 -0.04 0.97 0.78 13pkA1 VAL 27 HG23 -0.03 0.05 -0.04 -0.04 0.95 0.88 13pkA1 PRO 28 HA 0.03 0.03 0.56 -0.51 4.44 4.56 13pkA1 PRO 28 HB2 0.05 -0.06 0.11 -0.04 2.28 2.33 13pkA1 PRO 28 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 13pkA1 PRO 28 HG2 0.07 0.12 -0.09 -0.04 2.03 2.09 13pkA1 PRO 28 HG3 0.06 -0.10 -0.08 -0.04 2.03 1.88 13pkA1 PRO 28 HD2 0.04 0.37 0.35 -0.04 3.68 4.40 13pkA1 PRO 28 HD3 0.05 0.09 0.25 -0.04 3.65 4.00 13pkA1 VAL 29 H 0.02 0.18 0.25 -0.55 8.24 8.13 13pkA1 VAL 29 HA 0.00 0.34 1.09 -0.75 4.13 4.81 13pkA1 VAL 29 HB -0.01 -0.07 -0.15 -0.04 2.12 1.86 13pkA1 VAL 29 HG13 -0.01 0.04 -0.33 -0.04 0.97 0.63 13pkA1 VAL 29 HG23 0.00 0.02 0.05 -0.04 0.95 0.99 13pkA1 LYS 30 H -0.00 0.76 0.21 -0.55 8.42 8.84 13pkA1 LYS 30 HA 0.00 0.08 0.79 -0.75 4.32 4.44 13pkA1 LYS 30 HB2 -0.00 -0.01 -0.10 -0.04 1.87 1.72 13pkA1 LYS 30 HB3 -0.00 0.06 0.04 -0.04 1.79 1.85 13pkA1 LYS 30 HG2 0.00 0.04 -0.24 -0.04 1.46 1.22 13pkA1 LYS 30 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 13pkA1 LYS 30 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 13pkA1 LYS 30 HD3 -0.00 0.04 -0.06 -0.04 1.68 1.62 13pkA1 LYS 30 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 13pkA1 LYS 30 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 13pkA1 ASN 31 H 0.00 0.15 0.12 -0.55 8.53 8.26 13pkA1 ASN 31 HA 0.00 0.03 0.35 -0.75 4.76 4.38 13pkA1 ASN 31 HB2 0.00 0.20 -0.07 -0.04 2.88 2.96 13pkA1 ASN 31 HB3 0.00 0.04 0.22 -0.04 2.79 3.02 13pkA1 ASN 31 HD21 0.00 0.02 0.03 -0.04 7.03 7.04 13pkA1 ASN 31 HD22 0.00 -0.01 0.08 -0.04 7.74 7.78 13pkA1 GLY 32 H -0.00 0.01 -0.23 -0.55 8.43 7.66 13pkA1 GLY 32 HA2 -0.00 0.01 0.21 -0.51 4.01 3.71 13pkA1 GLY 32 HA3 0.00 0.09 0.31 -0.51 4.01 3.90 13pkA1 LYS 33 H -0.01 0.24 -0.48 -0.55 8.42 7.62 13pkA1 LYS 33 HA -0.02 0.15 0.92 -0.75 4.32 4.62 13pkA1 LYS 33 HB2 -0.01 0.01 -0.02 -0.04 1.87 1.81 13pkA1 LYS 33 HB3 -0.01 0.02 0.04 -0.04 1.79 1.80 13pkA1 LYS 33 HG2 -0.01 0.02 -0.59 -0.04 1.46 0.85 13pkA1 LYS 33 HG3 -0.00 0.18 -0.10 -0.04 1.46 1.50 13pkA1 LYS 33 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 13pkA1 LYS 33 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.59 13pkA1 LYS 33 HE2 -0.00 0.04 -0.03 -0.04 2.99 2.96 13pkA1 LYS 33 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 13pkA1 ILE 34 H -0.03 0.17 0.09 -0.55 8.25 7.94 13pkA1 ILE 34 HA -0.01 0.18 0.65 -0.75 4.18 4.24 13pkA1 ILE 34 HB -0.03 0.04 0.05 -0.04 1.89 1.91 13pkA1 ILE 34 HG12 -0.05 0.01 -0.12 -0.04 1.49 1.29 13pkA1 ILE 34 HG13 -0.05 -0.03 -0.09 -0.04 1.21 1.00 13pkA1 ILE 34 HG23 -0.03 -0.04 -0.27 -0.04 0.93 0.56 13pkA1 ILE 34 HD13 -0.09 -0.01 -0.21 -0.04 0.88 0.54 13pkA1 THR 35 H 0.01 0.65 0.26 -0.55 8.28 8.66 13pkA1 THR 35 HA 0.01 0.23 0.76 -0.75 4.39 4.64 13pkA1 THR 35 HB 0.03 0.02 0.05 -0.04 4.32 4.37 13pkA1 THR 35 HG23 0.00 0.02 -0.16 -0.04 1.22 1.04 13pkA1 ASN 36 H 0.02 0.21 -0.00 -0.55 8.53 8.21 13pkA1 ASN 36 HA 0.04 0.17 0.56 -0.75 4.76 4.78 13pkA1 ASN 36 HB2 0.07 0.19 -0.12 -0.04 2.88 2.97 13pkA1 ASN 36 HB3 0.06 -0.07 0.08 -0.04 2.79 2.82 13pkA1 ASN 36 HD21 0.01 0.06 -0.10 -0.04 7.03 6.95 13pkA1 ASN 36 HD22 0.05 0.15 0.06 -0.04 7.74 7.95 13pkA1 ASP 37 H 0.03 0.31 0.03 -0.55 8.40 8.22 13pkA1 ASP 37 HA -0.01 0.19 1.00 -0.75 4.63 5.05 13pkA1 ASP 37 HB2 -0.09 -0.04 0.17 -0.04 2.71 2.71 13pkA1 ASP 37 HB3 -0.05 0.07 -0.04 -0.04 2.70 2.64 13pkA1 TYR 38 H 0.16 0.16 -0.27 -0.55 8.29 7.79 13pkA1 TYR 38 HA -0.01 0.14 0.35 -0.75 4.56 4.29 13pkA1 TYR 38 HB2 -0.01 0.07 0.02 -0.04 3.06 3.09 13pkA1 TYR 38 HB3 -0.01 -0.04 -0.01 -0.04 2.98 2.89 13pkA1 TYR 38 HD2 -0.01 -0.03 -0.13 -0.04 7.15 6.94 13pkA1 TYR 38 HE2 -0.04 0.03 -0.23 -0.04 6.85 6.57 13pkA1 ARG 39 H 0.08 0.09 -0.26 -0.55 8.46 7.82 13pkA1 ARG 39 HA -0.08 0.11 0.49 -0.75 4.34 4.10 13pkA1 ARG 39 HB2 0.07 -0.08 -0.04 -0.04 1.90 1.80 13pkA1 ARG 39 HB3 0.12 0.41 0.07 -0.04 1.80 2.36 13pkA1 ARG 39 HG2 0.09 0.04 0.07 -0.04 1.67 1.83 13pkA1 ARG 39 HG3 0.14 -0.08 -0.03 -0.04 1.67 1.65 13pkA1 ARG 39 HD2 0.07 0.08 -0.15 -0.04 3.22 3.18 13pkA1 ARG 39 HD3 0.07 -0.06 -0.13 -0.04 3.22 3.06 13pkA1 ILE 40 H -0.08 0.13 -0.35 -0.55 8.25 7.41 13pkA1 ILE 40 HA -0.12 0.08 0.45 -0.75 4.18 3.82 13pkA1 ILE 40 HB -0.20 0.10 0.12 -0.04 1.89 1.87 13pkA1 ILE 40 HG12 -1.17 0.00 -0.02 -0.04 1.49 0.26 13pkA1 ILE 40 HG13 -0.27 -0.14 0.01 -0.04 1.21 0.77 13pkA1 ILE 40 HG23 -0.44 0.02 -0.13 -0.04 0.93 0.34 13pkA1 ILE 40 HD13 -0.31 0.01 0.03 -0.04 0.88 0.57 13pkA1 ARG 41 H -0.09 0.56 0.06 -0.55 8.46 8.45 13pkA1 ARG 41 HA -0.05 0.08 0.41 -0.75 4.34 4.03 13pkA1 ARG 41 HB2 -0.07 -0.03 0.13 -0.04 1.90 1.89 13pkA1 ARG 41 HB3 -0.05 0.05 -0.01 -0.04 1.80 1.75 13pkA1 ARG 41 HG2 -0.02 0.06 0.03 -0.04 1.67 1.69 13pkA1 ARG 41 HG3 -0.03 -0.02 0.01 -0.04 1.67 1.58 13pkA1 ARG 41 HD2 0.04 0.04 -0.03 -0.04 3.22 3.23 13pkA1 ARG 41 HD3 0.02 0.05 -0.04 -0.04 3.22 3.21 13pkA1 SER 42 H -0.22 0.42 -0.37 -0.55 8.46 7.74 13pkA1 SER 42 HA -0.13 0.09 0.38 -0.75 4.49 4.08 13pkA1 SER 42 HB2 -0.21 0.06 0.13 -0.04 3.95 3.89 13pkA1 SER 42 HB3 -0.15 -0.09 0.13 -0.04 3.93 3.77 13pkA1 ALA 43 H 0.04 0.41 -0.50 -0.55 8.40 7.81 13pkA1 ALA 43 HA 0.05 -0.03 0.64 -0.75 4.34 4.24 13pkA1 ALA 43 HB3 0.23 0.01 0.10 -0.04 1.41 1.71 13pkA1 LEU 44 H 0.03 0.43 -0.29 -0.55 8.37 7.99 13pkA1 LEU 44 HA 0.05 -0.01 0.26 -0.75 4.35 3.90 13pkA1 LEU 44 HB2 0.01 0.16 0.16 -0.04 1.64 1.93 13pkA1 LEU 44 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.61 13pkA1 LEU 44 HG -0.01 0.03 0.14 -0.04 1.64 1.75 13pkA1 LEU 44 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 13pkA1 LEU 44 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.75 13pkA1 PRO 45 HA 0.10 0.11 0.39 -0.51 4.44 4.53 13pkA1 PRO 45 HB2 0.21 -0.14 0.07 -0.04 2.28 2.38 13pkA1 PRO 45 HB3 0.14 0.07 0.06 -0.04 2.02 2.25 13pkA1 PRO 45 HG2 0.05 0.07 0.05 -0.04 2.03 2.15 13pkA1 PRO 45 HG3 0.04 0.08 0.05 -0.04 2.03 2.16 13pkA1 PRO 45 HD2 0.05 0.21 -0.27 -0.04 3.68 3.63 13pkA1 PRO 45 HD3 0.03 0.24 0.07 -0.04 3.65 3.94 13pkA1 THR 46 H 0.07 0.20 -0.09 -0.55 8.28 7.91 13pkA1 THR 46 HA -0.19 0.03 0.54 -0.75 4.39 4.01 13pkA1 THR 46 HB -0.04 0.18 0.17 -0.04 4.32 4.59 13pkA1 THR 46 HG23 -0.14 0.03 -0.15 -0.04 1.22 0.92 13pkA1 LEU 47 H 0.02 0.40 -0.15 -0.55 8.37 8.10 13pkA1 LEU 47 HA -0.01 0.00 0.33 -0.75 4.35 3.92 13pkA1 LEU 47 HB2 0.04 0.15 0.06 -0.04 1.64 1.86 13pkA1 LEU 47 HB3 0.03 0.03 -0.04 -0.04 1.64 1.62 13pkA1 LEU 47 HG 0.07 0.10 -0.04 -0.04 1.64 1.73 13pkA1 LEU 47 HD13 0.14 -0.00 -0.10 -0.04 0.93 0.92 13pkA1 LEU 47 HD23 -0.00 -0.03 -0.10 -0.04 0.89 0.71 13pkA1 LYS 48 H 0.04 0.58 -0.09 -0.55 8.42 8.39 13pkA1 LYS 48 HA 0.03 0.08 0.39 -0.75 4.32 4.06 13pkA1 LYS 48 HB2 0.04 0.02 0.04 -0.04 1.87 1.93 13pkA1 LYS 48 HB3 0.07 0.06 0.12 -0.04 1.79 2.00 13pkA1 LYS 48 HG2 0.04 -0.03 -0.11 -0.04 1.46 1.31 13pkA1 LYS 48 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 13pkA1 LYS 48 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 13pkA1 LYS 48 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.61 13pkA1 LYS 48 HE2 0.04 0.01 -0.11 -0.04 2.99 2.89 13pkA1 LYS 48 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 13pkA1 LYS 49 H 0.06 0.50 -0.20 -0.55 8.42 8.22 13pkA1 LYS 49 HA 0.07 0.02 0.34 -0.75 4.32 4.01 13pkA1 LYS 49 HB2 0.07 0.10 0.21 -0.04 1.87 2.21 13pkA1 LYS 49 HB3 -0.09 0.01 0.12 -0.04 1.79 1.79 13pkA1 LYS 49 HG2 0.21 0.02 0.02 -0.04 1.46 1.67 13pkA1 LYS 49 HG3 0.10 -0.12 -0.02 -0.04 1.46 1.38 13pkA1 LYS 49 HD2 -0.05 -0.01 -0.20 -0.04 1.69 1.39 13pkA1 LYS 49 HD3 0.03 0.00 -0.14 -0.04 1.68 1.53 13pkA1 LYS 49 HE2 0.12 -0.14 -0.15 -0.04 2.99 2.78 13pkA1 LYS 49 HE3 0.04 0.14 -0.12 -0.04 2.99 3.01 13pkA1 VAL 50 H -0.03 0.44 -0.08 -0.55 8.24 8.02 13pkA1 VAL 50 HA -0.02 0.01 0.27 -0.75 4.13 3.64 13pkA1 VAL 50 HB -0.04 -0.04 -0.01 -0.04 2.12 1.98 13pkA1 VAL 50 HG13 -0.03 0.13 0.05 -0.04 0.97 1.08 13pkA1 VAL 50 HG23 -0.01 0.03 -0.33 -0.04 0.95 0.60 13pkA1 LEU 51 H 0.01 0.54 -0.26 -0.55 8.37 8.12 13pkA1 LEU 51 HA 0.01 0.07 0.31 -0.75 4.35 3.97 13pkA1 LEU 51 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 13pkA1 LEU 51 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 13pkA1 LEU 51 HG 0.01 0.08 0.01 -0.04 1.64 1.70 13pkA1 LEU 51 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.81 13pkA1 LEU 51 HD23 0.01 0.00 -0.11 -0.04 0.89 0.75 13pkA1 THR 52 H 0.02 0.67 -0.09 -0.55 8.28 8.33 13pkA1 THR 52 HA 0.02 0.02 0.51 -0.75 4.39 4.18 13pkA1 THR 52 HB 0.03 0.12 0.19 -0.04 4.32 4.62 13pkA1 THR 52 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.07 13pkA1 GLU 53 H 0.01 0.53 -0.17 -0.55 8.60 8.42 13pkA1 GLU 53 HA 0.01 0.06 0.49 -0.75 4.29 4.10 13pkA1 GLU 53 HB2 0.00 0.04 -0.02 -0.04 2.09 2.07 13pkA1 GLU 53 HB3 0.01 -0.18 0.10 -0.04 1.99 1.88 13pkA1 GLU 53 HG2 0.02 0.23 0.01 -0.04 2.34 2.56 13pkA1 GLU 53 HG3 0.01 -0.07 -0.08 -0.04 2.34 2.16 13pkA1 GLY 54 H 0.01 0.38 -0.62 -0.55 8.43 7.64 13pkA1 GLY 54 HA2 0.01 0.09 0.31 -0.51 4.01 3.90 13pkA1 GLY 54 HA3 0.01 0.00 0.56 -0.51 4.01 4.07 13pkA1 GLY 55 H 0.00 0.53 -0.01 -0.55 8.43 8.41 13pkA1 GLY 55 HA2 0.00 0.12 0.90 -0.51 4.01 4.52 13pkA1 GLY 55 HA3 -0.00 0.04 0.36 -0.51 4.01 3.89 13pkA1 SER 56 H -0.00 0.58 0.37 -0.55 8.46 8.86 13pkA1 SER 56 HA 0.00 0.17 0.80 -0.75 4.49 4.70 13pkA1 SER 56 HB2 -0.00 0.07 0.02 -0.04 3.95 3.99 13pkA1 SER 56 HB3 0.00 0.03 -0.27 -0.04 3.93 3.64 13pkA1 CYS 57 H -0.00 0.76 0.37 -0.55 8.50 9.08 13pkA1 CYS 57 HA -0.01 0.32 1.22 -0.75 4.58 5.35 13pkA1 CYS 57 HB2 0.01 -0.08 0.14 -0.04 2.97 3.00 13pkA1 CYS 57 HB3 -0.01 -0.06 -0.04 -0.04 2.97 2.81 13pkA1 VAL 58 H -0.02 0.66 0.17 -0.55 8.24 8.50 13pkA1 VAL 58 HA -0.03 0.19 0.89 -0.75 4.13 4.42 13pkA1 VAL 58 HB -0.06 0.04 -0.02 -0.04 2.12 2.04 13pkA1 VAL 58 HG13 0.02 0.02 -0.23 -0.04 0.97 0.74 13pkA1 VAL 58 HG23 -0.04 -0.03 -0.10 -0.04 0.95 0.74 13pkA1 LEU 59 H -0.00 0.76 0.31 -0.55 8.37 8.89 13pkA1 LEU 59 HA -0.07 0.28 1.05 -0.75 4.35 4.86 13pkA1 LEU 59 HB2 0.02 -0.10 0.07 -0.04 1.64 1.59 13pkA1 LEU 59 HB3 -0.15 -0.07 0.04 -0.04 1.64 1.43 13pkA1 LEU 59 HG 0.03 0.18 -0.07 -0.04 1.64 1.73 13pkA1 LEU 59 HD13 0.15 -0.02 -0.12 -0.04 0.93 0.90 13pkA1 LEU 59 HD23 -0.04 -0.00 -0.16 -0.04 0.89 0.65 13pkA1 MET 60 H -0.09 0.60 0.46 -0.55 8.47 8.89 13pkA1 MET 60 HA 0.01 0.16 0.95 -0.75 4.52 4.88 13pkA1 MET 60 HB2 0.02 -0.03 0.10 -0.04 2.15 2.20 13pkA1 MET 60 HB3 0.05 -0.08 0.07 -0.04 2.03 2.03 13pkA1 MET 60 HG2 0.08 0.03 -0.13 -0.04 2.63 2.57 13pkA1 MET 60 HG3 0.04 0.07 -0.42 -0.04 2.56 2.20 13pkA1 MET 60 HE3 0.14 0.02 -0.20 -0.04 2.10 2.01 13pkA1 SER 61 H 0.01 0.37 0.22 -0.55 8.46 8.51 13pkA1 SER 61 HA 0.00 0.14 0.45 -0.75 4.49 4.33 13pkA1 SER 61 HB2 -0.26 0.13 -0.15 -0.04 3.95 3.62 13pkA1 SER 61 HB3 -0.02 0.04 -0.17 -0.04 3.93 3.74 13pkA1 HIS 62 H -0.17 0.22 0.21 -0.55 8.41 8.13 13pkA1 HIS 62 HA -0.04 0.02 0.92 -0.75 4.63 4.78 13pkA1 HIS 62 HB2 -0.00 0.09 0.04 -0.04 3.26 3.35 13pkA1 HIS 62 HB3 0.00 -0.04 -0.08 -0.04 3.20 3.04 13pkA1 HIS 62 HD2 0.02 0.28 -0.26 -0.04 6.97 6.97 13pkA1 HIS 62 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.69 13pkA1 LEU 63 H 0.04 0.31 0.13 -0.55 8.37 8.30 13pkA1 LEU 63 HA -0.07 0.06 0.75 -0.75 4.35 4.33 13pkA1 LEU 63 HB2 -0.02 -0.01 -0.20 -0.04 1.64 1.36 13pkA1 LEU 63 HB3 -0.02 0.16 0.00 -0.04 1.64 1.74 13pkA1 LEU 63 HG 0.01 -0.05 -0.04 -0.04 1.64 1.52 13pkA1 LEU 63 HD13 -0.01 0.00 0.11 -0.04 0.93 0.99 13pkA1 LEU 63 HD23 -0.01 -0.01 -0.15 -0.04 0.89 0.68 13pkA1 GLY 64 H 0.06 0.09 0.08 -0.55 8.43 8.11 13pkA1 GLY 64 HA2 0.07 -0.00 0.28 -0.51 4.01 3.85 13pkA1 GLY 64 HA3 0.06 0.06 0.29 -0.51 4.01 3.91 13pkA1 ARG 65 H 0.05 0.13 -0.05 -0.55 8.46 8.04 13pkA1 ARG 65 HA 0.05 0.19 0.70 -0.75 4.34 4.52 13pkA1 ARG 65 HB2 0.02 -0.08 0.13 -0.04 1.90 1.93 13pkA1 ARG 65 HB3 0.01 0.08 0.12 -0.04 1.80 1.96 13pkA1 ARG 65 HG2 0.01 0.08 0.02 -0.04 1.67 1.74 13pkA1 ARG 65 HG3 0.05 -0.09 -0.41 -0.04 1.67 1.18 13pkA1 ARG 65 HD2 0.02 -0.08 -0.02 -0.04 3.22 3.10 13pkA1 ARG 65 HD3 0.00 0.05 0.00 -0.04 3.22 3.23 13pkA1 PRO 66 HA 0.03 0.01 0.59 -0.51 4.44 4.55 13pkA1 PRO 66 HB2 0.14 0.07 -0.02 -0.04 2.28 2.44 13pkA1 PRO 66 HB3 0.21 -0.02 0.08 -0.04 2.02 2.25 13pkA1 PRO 66 HG2 0.15 0.27 -0.13 -0.04 2.03 2.27 13pkA1 PRO 66 HG3 0.24 -0.08 -0.18 -0.04 2.03 1.97 13pkA1 PRO 66 HD2 0.09 0.09 -0.06 -0.04 3.68 3.76 13pkA1 PRO 66 HD3 0.11 0.32 -0.04 -0.04 3.65 3.99 13pkA1 LYS 67 H -0.02 0.08 0.16 -0.55 8.42 8.08 13pkA1 LYS 67 HA -0.01 0.04 0.37 -0.75 4.32 3.97 13pkA1 LYS 67 HB2 -0.05 -0.06 0.17 -0.04 1.87 1.90 13pkA1 LYS 67 HB3 -0.03 0.15 0.01 -0.04 1.79 1.88 13pkA1 LYS 67 HG2 -0.03 0.01 0.06 -0.04 1.46 1.46 13pkA1 LYS 67 HG3 -0.02 0.00 0.08 -0.04 1.46 1.49 13pkA1 LYS 67 HD2 -0.03 -0.04 0.11 -0.04 1.69 1.68 13pkA1 LYS 67 HD3 -0.02 -0.00 0.05 -0.04 1.68 1.66 13pkA1 LYS 67 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 13pkA1 LYS 67 HE3 -0.01 0.01 -0.11 -0.04 2.99 2.84 13pkA1 GLY 68 H -0.03 -0.01 -0.21 -0.55 8.43 7.64 13pkA1 GLY 68 HA2 0.01 0.14 0.01 -0.51 4.01 3.65 13pkA1 GLY 68 HA3 0.03 0.07 0.28 -0.51 4.01 3.87 13pkA1 ILE 69 H -0.01 0.22 0.24 -0.55 8.25 8.16 13pkA1 ILE 69 HA -0.00 0.23 0.66 -0.75 4.18 4.31 13pkA1 ILE 69 HB -0.09 0.00 -0.14 -0.04 1.89 1.63 13pkA1 ILE 69 HG12 0.01 0.02 0.14 -0.04 1.49 1.62 13pkA1 ILE 69 HG13 -0.03 0.08 0.10 -0.04 1.21 1.32 13pkA1 ILE 69 HG23 -0.04 0.03 -0.24 -0.04 0.93 0.64 13pkA1 ILE 69 HD13 -0.01 -0.03 -0.05 -0.04 0.88 0.74 13pkA1 PRO 70 HA 0.09 -0.01 0.72 -0.51 4.44 4.73 13pkA1 PRO 70 HB2 0.04 -0.11 0.11 -0.04 2.28 2.28 13pkA1 PRO 70 HB3 0.03 0.07 0.13 -0.04 2.02 2.22 13pkA1 PRO 70 HG2 0.02 0.12 0.09 -0.04 2.03 2.22 13pkA1 PRO 70 HG3 0.03 0.08 0.04 -0.04 2.03 2.13 13pkA1 PRO 70 HD2 0.02 0.11 0.23 -0.04 3.68 4.00 13pkA1 PRO 70 HD3 0.02 0.25 0.14 -0.04 3.65 4.02 13pkA1 MET 71 H 0.09 0.14 0.20 -0.55 8.47 8.36 13pkA1 MET 71 HA 0.18 0.09 0.30 -0.75 4.52 4.34 13pkA1 MET 71 HB2 -0.01 -0.04 0.16 -0.04 2.15 2.23 13pkA1 MET 71 HB3 -0.04 0.12 -0.03 -0.04 2.03 2.04 13pkA1 MET 71 HG2 -0.36 0.07 0.06 -0.04 2.63 2.36 13pkA1 MET 71 HG3 -0.07 -0.12 0.10 -0.04 2.56 2.43 13pkA1 MET 71 HE3 -0.12 0.05 -0.09 -0.04 2.10 1.90 13pkA1 ALA 72 H 0.04 0.03 -0.26 -0.55 8.40 7.66 13pkA1 ALA 72 HA 0.02 0.13 0.41 -0.75 4.34 4.14 13pkA1 ALA 72 HB3 0.02 0.02 0.06 -0.04 1.41 1.47 13pkA1 GLN 73 H 0.05 0.16 -0.17 -0.55 8.47 7.96 13pkA1 GLN 73 HA 0.03 0.07 0.31 -0.75 4.36 4.01 13pkA1 GLN 73 HB2 0.04 0.10 0.12 -0.04 2.15 2.37 13pkA1 GLN 73 HB3 0.02 0.00 0.12 -0.04 2.02 2.12 13pkA1 GLN 73 HG2 0.02 0.04 0.04 -0.04 2.40 2.45 13pkA1 GLN 73 HG3 0.02 -0.12 0.07 -0.04 2.39 2.32 13pkA1 GLN 73 HE21 0.01 0.03 0.04 -0.04 6.97 7.01 13pkA1 GLN 73 HE22 0.01 -0.01 0.03 -0.04 7.69 7.68 13pkA1 ALA 74 H 0.10 0.31 -0.70 -0.55 8.40 7.57 13pkA1 ALA 74 HA 0.09 -0.04 0.32 -0.75 4.34 3.95 13pkA1 ALA 74 HB3 0.27 0.05 0.04 -0.04 1.41 1.74 13pkA1 GLY 75 H 0.05 0.36 -0.00 -0.55 8.43 8.29 13pkA1 GLY 75 HA2 0.04 0.05 0.36 -0.51 4.01 3.94 13pkA1 GLY 75 HA3 0.03 0.10 0.33 -0.51 4.01 3.95 13pkA1 LYS 76 H 0.03 0.20 -0.34 -0.55 8.42 7.76 13pkA1 LYS 76 HA 0.01 0.06 0.32 -0.75 4.32 3.95 13pkA1 LYS 76 HB2 0.01 0.12 0.12 -0.04 1.87 2.09 13pkA1 LYS 76 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 13pkA1 LYS 76 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 13pkA1 LYS 76 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 13pkA1 LYS 76 HD2 0.02 -0.12 0.03 -0.04 1.69 1.57 13pkA1 LYS 76 HD3 0.02 0.02 0.04 -0.04 1.68 1.72 13pkA1 LYS 76 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 13pkA1 LYS 76 HE3 0.01 -0.00 -0.02 -0.04 2.99 2.94 13pkA1 ILE 77 H 0.03 0.29 -0.10 -0.55 8.25 7.91 13pkA1 ILE 77 HA 0.01 0.00 0.34 -0.75 4.18 3.77 13pkA1 ILE 77 HB 0.03 0.12 0.06 -0.04 1.89 2.06 13pkA1 ILE 77 HG12 0.02 0.26 0.18 -0.04 1.49 1.91 13pkA1 ILE 77 HG13 0.01 -0.16 -0.02 -0.04 1.21 1.00 13pkA1 ILE 77 HG23 -0.01 -0.03 -0.35 -0.04 0.93 0.50 13pkA1 ILE 77 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.80 13pkA1 ARG 78 H 0.04 0.63 -0.08 -0.55 8.46 8.50 13pkA1 ARG 78 HA 0.02 0.13 0.36 -0.75 4.34 4.10 13pkA1 ARG 78 HB2 0.03 0.10 0.05 -0.04 1.90 2.05 13pkA1 ARG 78 HB3 0.03 -0.01 0.03 -0.04 1.80 1.81 13pkA1 ARG 78 HG2 0.07 0.03 -0.00 -0.04 1.67 1.72 13pkA1 ARG 78 HG3 0.08 0.10 -0.14 -0.04 1.67 1.66 13pkA1 ARG 78 HD2 0.05 0.02 -0.07 -0.04 3.22 3.19 13pkA1 ARG 78 HD3 0.06 0.01 -0.05 -0.04 3.22 3.21 13pkA1 SER 79 H 0.02 0.41 -0.36 -0.55 8.46 7.97 13pkA1 SER 79 HA 0.01 0.03 0.49 -0.75 4.49 4.26 13pkA1 SER 79 HB2 0.01 0.17 0.17 -0.04 3.95 4.26 13pkA1 SER 79 HB3 0.01 -0.07 0.06 -0.04 3.93 3.89 13pkA1 THR 80 H 0.00 0.36 -0.09 -0.55 8.28 8.00 13pkA1 THR 80 HA -0.00 0.01 0.46 -0.75 4.39 4.11 13pkA1 THR 80 HB -0.00 0.12 0.21 -0.04 4.32 4.61 13pkA1 THR 80 HG23 -0.01 -0.03 0.01 -0.04 1.22 1.15 13pkA1 GLY 81 H 0.00 0.20 -0.46 -0.55 8.43 7.62 13pkA1 GLY 81 HA2 -0.00 0.09 0.28 -0.51 4.01 3.87 13pkA1 GLY 81 HA3 -0.01 0.10 0.72 -0.51 4.01 4.31 13pkA1 GLY 82 H -0.01 0.25 -0.12 -0.55 8.43 8.00 13pkA1 GLY 82 HA2 -0.06 0.12 0.50 -0.51 4.01 4.05 13pkA1 GLY 82 HA3 -0.04 -0.04 0.20 -0.51 4.01 3.63 13pkA1 VAL 83 H -0.09 0.12 0.08 -0.55 8.24 7.80 13pkA1 VAL 83 HA 0.03 0.28 0.89 -0.75 4.13 4.58 13pkA1 VAL 83 HB -0.03 -0.13 0.12 -0.04 2.12 2.04 13pkA1 VAL 83 HG13 0.26 0.02 -0.07 -0.04 0.97 1.13 13pkA1 VAL 83 HG23 -0.08 0.01 -0.09 -0.04 0.95 0.75 13pkA1 PRO 84 HA -0.05 -0.01 0.36 -0.51 4.44 4.23 13pkA1 PRO 84 HB2 -0.21 -0.03 0.05 -0.04 2.28 2.05 13pkA1 PRO 84 HB3 0.04 -0.01 0.01 -0.04 2.02 2.02 13pkA1 PRO 84 HG2 0.22 0.02 0.00 -0.04 2.03 2.23 13pkA1 PRO 84 HG3 0.08 0.10 0.04 -0.04 2.03 2.21 13pkA1 PRO 84 HD2 0.11 0.04 0.14 -0.04 3.68 3.94 13pkA1 PRO 84 HD3 0.06 0.45 0.17 -0.04 3.65 4.29 13pkA1 GLY 85 H -0.13 0.13 0.16 -0.55 8.43 8.04 13pkA1 GLY 85 HA2 -0.21 0.01 0.25 -0.51 4.01 3.54 13pkA1 GLY 85 HA3 -0.30 0.28 0.35 -0.51 4.01 3.83 13pkA1 PHE 86 H -0.19 0.42 -0.33 -0.55 8.34 7.68 13pkA1 PHE 86 HA -1.81 -0.04 0.25 -0.75 4.62 2.27 13pkA1 PHE 86 HB2 -0.16 0.08 0.04 -0.04 3.15 3.06 13pkA1 PHE 86 HB3 -0.18 0.00 0.10 -0.04 3.06 2.94 13pkA1 PHE 86 HD2 0.16 0.03 -0.11 -0.04 7.28 7.32 13pkA1 PHE 86 HE2 0.13 -0.02 -0.02 -0.04 7.38 7.42 13pkA1 PHE 86 HZ 0.09 0.04 -0.00 -0.04 7.32 7.40 13pkA1 GLN 87 H -1.09 0.20 0.03 -0.55 8.47 7.07 13pkA1 GLN 87 HA -0.34 0.16 0.77 -0.75 4.36 4.19 13pkA1 GLN 87 HB2 -0.16 0.02 0.15 -0.04 2.15 2.11 13pkA1 GLN 87 HB3 -0.14 -0.11 0.09 -0.04 2.02 1.82 13pkA1 GLN 87 HG2 -0.13 -0.00 0.08 -0.04 2.40 2.31 13pkA1 GLN 87 HG3 -0.25 0.29 -0.22 -0.04 2.39 2.17 13pkA1 GLN 87 HE21 -0.07 -0.31 0.11 -0.04 6.97 6.67 13pkA1 GLN 87 HE22 -0.25 0.48 -0.02 -0.04 7.69 7.86 13pkA1 GLN 88 H -0.33 0.27 0.08 -0.55 8.47 7.94 13pkA1 GLN 88 HA -0.36 0.07 0.39 -0.75 4.36 3.71 13pkA1 GLN 88 HB2 0.11 0.06 0.14 -0.04 2.15 2.42 13pkA1 GLN 88 HB3 -0.02 -0.02 0.08 -0.04 2.02 2.02 13pkA1 GLN 88 HG2 0.08 0.06 -0.01 -0.04 2.40 2.49 13pkA1 GLN 88 HG3 0.04 -0.01 -0.14 -0.04 2.39 2.25 13pkA1 GLN 88 HE21 0.25 0.02 0.05 -0.04 6.97 7.25 13pkA1 GLN 88 HE22 0.10 -0.03 0.10 -0.04 7.69 7.82 13pkA1 LYS 89 H -0.10 0.08 -0.31 -0.55 8.42 7.53 13pkA1 LYS 89 HA -0.02 0.10 0.44 -0.75 4.32 4.09 13pkA1 LYS 89 HB2 -0.02 0.02 -0.02 -0.04 1.87 1.81 13pkA1 LYS 89 HB3 -0.02 -0.01 0.09 -0.04 1.79 1.81 13pkA1 LYS 89 HG2 -0.05 -0.03 -0.01 -0.04 1.46 1.33 13pkA1 LYS 89 HG3 -0.03 0.05 0.01 -0.04 1.46 1.45 13pkA1 LYS 89 HD2 -0.02 0.06 0.00 -0.04 1.69 1.69 13pkA1 LYS 89 HD3 -0.03 -0.12 -0.04 -0.04 1.68 1.44 13pkA1 LYS 89 HE2 -0.03 0.07 0.02 -0.04 2.99 3.01 13pkA1 LYS 89 HE3 -0.02 0.06 0.02 -0.04 2.99 3.01 13pkA1 ALA 90 H -0.06 0.63 -0.26 -0.55 8.40 8.16 13pkA1 ALA 90 HA 0.01 0.20 0.86 -0.75 4.34 4.66 13pkA1 ALA 90 HB3 0.12 0.02 0.05 -0.04 1.41 1.55 13pkA1 THR 91 H -0.01 0.32 -0.16 -0.55 8.28 7.88 13pkA1 THR 91 HA 0.10 0.03 0.50 -0.75 4.39 4.27 13pkA1 THR 91 HB 0.04 -0.00 -0.05 -0.04 4.32 4.27 13pkA1 THR 91 HG23 0.39 -0.04 0.06 -0.04 1.22 1.59 13pkA1 LEU 92 H 0.19 0.11 0.16 -0.55 8.37 8.28 13pkA1 LEU 92 HA -0.02 0.18 0.50 -0.75 4.35 4.26 13pkA1 LEU 92 HB2 0.36 -0.01 0.01 -0.04 1.64 1.96 13pkA1 LEU 92 HB3 0.21 0.04 -0.03 -0.04 1.64 1.81 13pkA1 LEU 92 HG 0.00 -0.04 -0.18 -0.04 1.64 1.38 13pkA1 LEU 92 HD13 0.09 0.01 -0.34 -0.04 0.93 0.65 13pkA1 LEU 92 HD23 0.07 0.02 -0.19 -0.04 0.89 0.74 13pkA1 LYS 93 H -0.25 0.02 -0.36 -0.55 8.42 7.28 13pkA1 LYS 93 HA -1.64 0.07 0.24 -0.75 4.32 2.24 13pkA1 LYS 93 HB2 -0.32 -0.04 0.06 -0.04 1.87 1.54 13pkA1 LYS 93 HB3 -0.18 0.09 0.05 -0.04 1.79 1.71 13pkA1 LYS 93 HG2 -0.14 0.05 -0.09 -0.04 1.46 1.23 13pkA1 LYS 93 HG3 -0.40 -0.02 -0.00 -0.04 1.46 0.99 13pkA1 LYS 93 HD2 0.14 0.01 -0.00 -0.04 1.69 1.79 13pkA1 LYS 93 HD3 0.07 -0.02 0.00 -0.04 1.68 1.70 13pkA1 LYS 93 HE2 0.03 0.02 -0.00 -0.04 2.99 2.99 13pkA1 LYS 93 HE3 0.08 0.03 0.00 -0.04 2.99 3.07 13pkA1 PRO 94 HA -0.11 0.09 0.37 -0.51 4.44 4.27 13pkA1 PRO 94 HB2 -0.07 -0.05 -0.05 -0.04 2.28 2.07 13pkA1 PRO 94 HB3 -0.06 0.18 0.11 -0.04 2.02 2.21 13pkA1 PRO 94 HG2 -0.08 -0.02 -0.11 -0.04 2.03 1.78 13pkA1 PRO 94 HG3 -0.05 0.11 -0.08 -0.04 2.03 1.97 13pkA1 PRO 94 HD2 -0.12 0.03 -0.33 -0.04 3.68 3.22 13pkA1 PRO 94 HD3 -0.08 0.16 0.04 -0.04 3.65 3.73 13pkA1 VAL 95 H -0.14 0.21 -0.57 -0.55 8.24 7.19 13pkA1 VAL 95 HA -0.16 -0.01 0.39 -0.75 4.13 3.60 13pkA1 VAL 95 HB -0.03 0.21 0.10 -0.04 2.12 2.36 13pkA1 VAL 95 HG13 -0.23 -0.02 -0.10 -0.04 0.97 0.57 13pkA1 VAL 95 HG23 -0.07 0.00 0.01 -0.04 0.95 0.86 13pkA1 ALA 96 H -0.21 0.49 -0.08 -0.55 8.40 8.05 13pkA1 ALA 96 HA 0.02 0.00 0.30 -0.75 4.34 3.91 13pkA1 ALA 96 HB3 -0.06 0.03 -0.01 -0.04 1.41 1.34 13pkA1 LYS 97 H -0.13 0.43 -0.18 -0.55 8.42 7.98 13pkA1 LYS 97 HA -0.04 0.06 0.35 -0.75 4.32 3.94 13pkA1 LYS 97 HB2 -0.10 0.02 0.11 -0.04 1.87 1.86 13pkA1 LYS 97 HB3 -0.07 0.05 0.10 -0.04 1.79 1.83 13pkA1 LYS 97 HG2 -0.03 0.01 0.05 -0.04 1.46 1.44 13pkA1 LYS 97 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.36 13pkA1 LYS 97 HD2 -0.03 -0.02 -0.02 -0.04 1.69 1.58 13pkA1 LYS 97 HD3 -0.04 0.01 -0.13 -0.04 1.68 1.48 13pkA1 LYS 97 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 13pkA1 LYS 97 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.91 13pkA1 ARG 98 H -0.10 0.52 -0.09 -0.55 8.46 8.25 13pkA1 ARG 98 HA -0.06 0.04 0.32 -0.75 4.34 3.89 13pkA1 ARG 98 HB2 -0.09 0.02 0.12 -0.04 1.90 1.91 13pkA1 ARG 98 HB3 -0.14 0.02 0.15 -0.04 1.80 1.78 13pkA1 ARG 98 HG2 -0.10 -0.11 -0.05 -0.04 1.67 1.37 13pkA1 ARG 98 HG3 -0.10 0.01 -0.32 -0.04 1.67 1.21 13pkA1 ARG 98 HD2 -0.05 0.02 0.01 -0.04 3.22 3.16 13pkA1 ARG 98 HD3 -0.05 0.03 0.03 -0.04 3.22 3.19 13pkA1 LEU 99 H -0.13 0.69 -0.08 -0.55 8.37 8.31 13pkA1 LEU 99 HA -0.10 -0.06 0.38 -0.75 4.35 3.81 13pkA1 LEU 99 HB2 -0.20 -0.06 0.07 -0.04 1.64 1.41 13pkA1 LEU 99 HB3 -0.03 0.14 0.09 -0.04 1.64 1.80 13pkA1 LEU 99 HG 0.02 0.08 -0.23 -0.04 1.64 1.48 13pkA1 LEU 99 HD13 -0.00 -0.03 -0.03 -0.04 0.93 0.82 13pkA1 LEU 99 HD23 0.19 -0.02 -0.13 -0.04 0.89 0.89 13pkA1 SER 100 H -0.03 0.52 -0.31 -0.55 8.46 8.10 13pkA1 SER 100 HA 0.00 0.14 0.29 -0.75 4.49 4.17 13pkA1 SER 100 HB2 0.00 -0.07 0.14 -0.04 3.95 3.99 13pkA1 SER 100 HB3 -0.01 0.11 0.17 -0.04 3.93 4.16 13pkA1 GLU 101 H -0.03 0.40 -0.23 -0.55 8.60 8.19 13pkA1 GLU 101 HA -0.01 0.04 0.44 -0.75 4.29 4.01 13pkA1 GLU 101 HB2 -0.03 0.09 0.20 -0.04 2.09 2.31 13pkA1 GLU 101 HB3 -0.02 -0.06 0.05 -0.04 1.99 1.92 13pkA1 GLU 101 HG2 -0.02 -0.05 0.00 -0.04 2.34 2.24 13pkA1 GLU 101 HG3 -0.02 0.20 0.08 -0.04 2.34 2.56 13pkA1 LEU 102 H -0.03 0.42 -0.03 -0.55 8.37 8.18 13pkA1 LEU 102 HA -0.02 0.04 0.42 -0.75 4.35 4.04 13pkA1 LEU 102 HB2 -0.04 0.05 0.11 -0.04 1.64 1.72 13pkA1 LEU 102 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.53 13pkA1 LEU 102 HG -0.05 0.15 0.00 -0.04 1.64 1.70 13pkA1 LEU 102 HD13 -0.08 -0.05 -0.11 -0.04 0.93 0.65 13pkA1 LEU 102 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.78 13pkA1 LEU 103 H -0.01 0.66 -0.03 -0.55 8.37 8.44 13pkA1 LEU 103 HA 0.01 0.01 0.45 -0.75 4.35 4.06 13pkA1 LEU 103 HB2 0.01 0.25 0.06 -0.04 1.64 1.92 13pkA1 LEU 103 HB3 0.01 0.03 -0.13 -0.04 1.64 1.51 13pkA1 LEU 103 HG 0.02 0.03 -0.05 -0.04 1.64 1.60 13pkA1 LEU 103 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 13pkA1 LEU 103 HD23 0.03 -0.02 -0.12 -0.04 0.89 0.74 13pkA1 LEU 104 H -0.00 0.22 -0.58 -0.55 8.37 7.46 13pkA1 LEU 104 HA -0.00 0.02 0.26 -0.75 4.35 3.88 13pkA1 LEU 104 HB2 0.00 0.17 0.03 -0.04 1.64 1.81 13pkA1 LEU 104 HB3 0.00 -0.10 0.18 -0.04 1.64 1.68 13pkA1 LEU 104 HG -0.00 0.17 -0.33 -0.04 1.64 1.43 13pkA1 LEU 104 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 13pkA1 LEU 104 HD23 -0.00 -0.02 0.04 -0.04 0.89 0.86 13pkA1 ARG 105 H 0.00 0.36 -0.10 -0.55 8.46 8.17 13pkA1 ARG 105 HA 0.01 0.07 0.62 -0.75 4.34 4.29 13pkA1 ARG 105 HB2 0.01 -0.02 0.12 -0.04 1.90 1.97 13pkA1 ARG 105 HB3 0.01 0.08 -0.27 -0.04 1.80 1.57 13pkA1 ARG 105 HG2 0.01 -0.14 -0.20 -0.04 1.67 1.30 13pkA1 ARG 105 HG3 0.01 0.25 -0.29 -0.04 1.67 1.60 13pkA1 ARG 105 HD2 0.01 -0.12 -0.06 -0.04 3.22 3.01 13pkA1 ARG 105 HD3 0.01 0.18 0.07 -0.04 3.22 3.44 13pkA1 PRO 106 HA 0.01 0.00 0.44 -0.51 4.44 4.38 13pkA1 PRO 106 HB2 0.01 0.02 -0.03 -0.04 2.28 2.24 13pkA1 PRO 106 HB3 0.01 -0.02 0.03 -0.04 2.02 2.00 13pkA1 PRO 106 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 13pkA1 PRO 106 HG3 0.01 0.02 0.04 -0.04 2.03 2.06 13pkA1 PRO 106 HD2 0.01 0.15 0.19 -0.04 3.68 3.99 13pkA1 PRO 106 HD3 0.01 0.15 0.20 -0.04 3.65 3.96 13pkA1 VAL 107 H 0.03 0.19 0.11 -0.55 8.24 8.02 13pkA1 VAL 107 HA 0.04 0.31 0.78 -0.75 4.13 4.50 13pkA1 VAL 107 HB 0.04 0.01 0.10 -0.04 2.12 2.23 13pkA1 VAL 107 HG13 0.09 -0.05 -0.34 -0.04 0.97 0.64 13pkA1 VAL 107 HG23 0.03 0.01 -0.24 -0.04 0.95 0.71 13pkA1 THR 108 H 0.04 0.62 0.27 -0.55 8.28 8.66 13pkA1 THR 108 HA 0.07 0.08 0.84 -0.75 4.39 4.62 13pkA1 THR 108 HB 0.03 0.02 0.07 -0.04 4.32 4.39 13pkA1 THR 108 HG23 0.01 0.05 0.02 -0.04 1.22 1.27 13pkA1 PHE 109 H 0.19 0.19 0.15 -0.55 8.34 8.31 13pkA1 PHE 109 HA 0.01 0.26 0.89 -0.75 4.62 5.03 13pkA1 PHE 109 HB2 0.02 0.03 -0.00 -0.04 3.15 3.15 13pkA1 PHE 109 HB3 0.02 0.00 0.16 -0.04 3.06 3.20 13pkA1 PHE 109 HD2 0.03 0.06 -0.16 -0.04 7.28 7.18 13pkA1 PHE 109 HE2 0.06 0.02 -0.26 -0.04 7.38 7.16 13pkA1 PHE 109 HZ 0.05 -0.26 -0.06 -0.04 7.32 7.01 13pkA1 ALA 110 H -0.25 0.60 0.13 -0.55 8.40 8.33 13pkA1 ALA 110 HA -0.18 0.17 0.51 -0.75 4.34 4.09 13pkA1 ALA 110 HB3 -0.17 0.00 0.02 -0.04 1.41 1.23 13pkA1 PRO 111 HA -0.29 -0.05 0.25 -0.51 4.44 3.83 13pkA1 PRO 111 HB2 -0.00 0.02 0.03 -0.04 2.28 2.29 13pkA1 PRO 111 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 13pkA1 PRO 111 HG2 -0.04 0.04 0.02 -0.04 2.03 2.01 13pkA1 PRO 111 HG3 -0.02 0.09 0.08 -0.04 2.03 2.14 13pkA1 PRO 111 HD2 -0.11 0.06 0.26 -0.04 3.68 3.85 13pkA1 PRO 111 HD3 -0.09 0.36 0.34 -0.04 3.65 4.22 13pkA1 ASP 112 H -0.09 0.21 -0.72 -0.55 8.40 7.25 13pkA1 ASP 112 HA 0.14 0.10 0.76 -0.75 4.63 4.87 13pkA1 ASP 112 HB2 0.08 0.12 -0.26 -0.04 2.71 2.61 13pkA1 ASP 112 HB3 0.06 0.06 -0.02 -0.04 2.70 2.76 13pkA1 CYS 113 H 0.16 0.22 0.04 -0.55 8.50 8.37 13pkA1 CYS 113 HA 0.05 0.11 0.35 -0.75 4.58 4.33 13pkA1 CYS 113 HB2 0.13 0.04 0.07 -0.04 2.97 3.16 13pkA1 CYS 113 HB3 0.08 0.22 0.02 -0.04 2.97 3.25 13pkA1 LEU 114 H 0.23 0.05 -0.31 -0.55 8.37 7.79 13pkA1 LEU 114 HA 0.07 0.26 0.80 -0.75 4.35 4.73 13pkA1 LEU 114 HB2 -0.19 -0.02 0.00 -0.04 1.64 1.40 13pkA1 LEU 114 HB3 -0.17 0.06 0.15 -0.04 1.64 1.64 13pkA1 LEU 114 HG -0.36 -0.08 -0.09 -0.04 1.64 1.07 13pkA1 LEU 114 HD13 -0.92 -0.01 0.01 -0.04 0.93 -0.03 13pkA1 LEU 114 HD23 -0.12 0.05 -0.07 -0.04 0.89 0.72 13pkA1 ASN 115 H 0.11 0.40 -0.50 -0.55 8.53 8.00 13pkA1 ASN 115 HA 0.08 0.17 0.70 -0.75 4.76 4.97 13pkA1 ASN 115 HB2 0.08 -0.01 -0.21 -0.04 2.88 2.70 13pkA1 ASN 115 HB3 0.06 -0.00 0.06 -0.04 2.79 2.87 13pkA1 ASN 115 HD21 0.02 0.05 0.03 -0.04 7.03 7.09 13pkA1 ASN 115 HD22 0.04 -0.00 0.02 -0.04 7.74 7.76 13pkA1 ALA 116 H 0.19 0.24 -0.14 -0.55 8.40 8.13 13pkA1 ALA 116 HA -0.06 0.18 0.86 -0.75 4.34 4.57 13pkA1 ALA 116 HB3 -0.28 0.05 0.02 -0.04 1.41 1.17 13pkA1 ALA 117 H 0.12 0.11 -0.15 -0.55 8.40 7.94 13pkA1 ALA 117 HA 0.17 0.16 0.30 -0.75 4.34 4.22 13pkA1 ALA 117 HB3 0.11 0.03 0.03 -0.04 1.41 1.54 13pkA1 ASP 118 H 0.01 0.07 -0.26 -0.55 8.40 7.67 13pkA1 ASP 118 HA 0.00 0.10 0.25 -0.75 4.63 4.23 13pkA1 ASP 118 HB2 -0.01 0.07 -0.04 -0.04 2.71 2.69 13pkA1 ASP 118 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 13pkA1 VAL 119 H -0.05 0.05 -0.20 -0.55 8.24 7.49 13pkA1 VAL 119 HA -0.03 0.06 0.31 -0.75 4.13 3.72 13pkA1 VAL 119 HB -0.11 0.04 0.07 -0.04 2.12 2.09 13pkA1 VAL 119 HG13 -0.05 0.00 -0.18 -0.04 0.97 0.70 13pkA1 VAL 119 HG23 -0.04 -0.02 -0.01 -0.04 0.95 0.83 13pkA1 VAL 120 H -0.13 0.55 -0.16 -0.55 8.24 7.95 13pkA1 VAL 120 HA -0.09 -0.02 0.24 -0.75 4.13 3.50 13pkA1 VAL 120 HB -0.12 0.03 0.13 -0.04 2.12 2.12 13pkA1 VAL 120 HG13 -0.00 -0.00 -0.05 -0.04 0.97 0.87 13pkA1 VAL 120 HG23 -0.54 -0.02 -0.04 -0.04 0.95 0.31 13pkA1 SER 121 H -0.01 0.68 -0.07 -0.55 8.46 8.52 13pkA1 SER 121 HA 0.01 0.04 0.24 -0.75 4.49 4.03 13pkA1 SER 121 HB2 0.01 -0.06 0.05 -0.04 3.95 3.92 13pkA1 SER 121 HB3 0.02 -0.02 0.08 -0.04 3.93 3.96 13pkA1 LYS 122 H -0.01 0.32 -0.33 -0.55 8.42 7.84 13pkA1 LYS 122 HA -0.00 0.05 0.49 -0.75 4.32 4.10 13pkA1 LYS 122 HB2 -0.01 0.05 0.07 -0.04 1.87 1.94 13pkA1 LYS 122 HB3 -0.00 -0.09 0.13 -0.04 1.79 1.79 13pkA1 LYS 122 HG2 -0.00 -0.04 -0.01 -0.04 1.46 1.37 13pkA1 LYS 122 HG3 -0.01 0.16 0.04 -0.04 1.46 1.62 13pkA1 LYS 122 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 13pkA1 LYS 122 HD3 -0.00 -0.07 -0.03 -0.04 1.68 1.54 13pkA1 LYS 122 HE2 -0.01 0.07 -0.08 -0.04 2.99 2.93 13pkA1 LYS 122 HE3 -0.01 -0.07 -0.08 -0.04 2.99 2.80 13pkA1 MET 123 H -0.01 0.58 -0.45 -0.55 8.47 8.05 13pkA1 MET 123 HA -0.01 -0.06 0.43 -0.75 4.52 4.13 13pkA1 MET 123 HB2 -0.01 0.15 0.04 -0.04 2.15 2.29 13pkA1 MET 123 HB3 -0.01 -0.09 -0.08 -0.04 2.03 1.81 13pkA1 MET 123 HG2 -0.02 -0.14 -0.10 -0.04 2.63 2.33 13pkA1 MET 123 HG3 -0.03 0.23 0.04 -0.04 2.56 2.76 13pkA1 MET 123 HE3 -0.01 0.03 -0.31 -0.04 2.10 1.76 13pkA1 SER 124 H -0.00 0.16 0.20 -0.55 8.46 8.27 13pkA1 SER 124 HA 0.00 0.18 0.72 -0.75 4.49 4.64 13pkA1 SER 124 HB2 0.00 -0.01 -0.03 -0.04 3.95 3.88 13pkA1 SER 124 HB3 0.00 -0.00 0.10 -0.04 3.93 3.99 13pkA1 PRO 125 HA 0.00 0.04 0.10 -0.51 4.44 4.07 13pkA1 PRO 125 HB2 0.00 -0.05 0.10 -0.04 2.28 2.29 13pkA1 PRO 125 HB3 0.00 0.25 0.03 -0.04 2.02 2.26 13pkA1 PRO 125 HG2 0.00 -0.00 0.15 -0.04 2.03 2.14 13pkA1 PRO 125 HG3 0.00 0.04 0.08 -0.04 2.03 2.11 13pkA1 PRO 125 HD2 0.00 0.06 0.20 -0.04 3.68 3.90 13pkA1 PRO 125 HD3 0.00 0.16 0.17 -0.04 3.65 3.94 13pkA1 GLY 126 H 0.00 0.70 0.33 -0.55 8.43 8.91 13pkA1 GLY 126 HA2 0.01 -0.01 0.39 -0.51 4.01 3.89 13pkA1 GLY 126 HA3 0.01 0.11 0.64 -0.51 4.01 4.25 13pkA1 ASP 127 H 0.00 0.47 -0.08 -0.55 8.40 8.25 13pkA1 ASP 127 HA 0.01 0.10 0.55 -0.75 4.63 4.53 13pkA1 ASP 127 HB2 -0.00 0.08 0.15 -0.04 2.71 2.90 13pkA1 ASP 127 HB3 -0.00 -0.05 -0.06 -0.04 2.70 2.55 13pkA1 VAL 128 H 0.01 0.27 0.23 -0.55 8.24 8.21 13pkA1 VAL 128 HA 0.01 0.15 0.98 -0.75 4.13 4.52 13pkA1 VAL 128 HB 0.03 0.13 0.18 -0.04 2.12 2.42 13pkA1 VAL 128 HG13 0.05 -0.05 -0.15 -0.04 0.97 0.78 13pkA1 VAL 128 HG23 0.02 0.03 -0.18 -0.04 0.95 0.78 13pkA1 VAL 129 H 0.01 0.80 0.36 -0.55 8.24 8.85 13pkA1 VAL 129 HA 0.02 0.26 1.02 -0.75 4.13 4.68 13pkA1 VAL 129 HB -0.04 0.07 0.15 -0.04 2.12 2.25 13pkA1 VAL 129 HG13 -0.09 -0.04 -0.23 -0.04 0.97 0.58 13pkA1 VAL 129 HG23 -0.03 -0.00 -0.16 -0.04 0.95 0.71 13pkA1 LEU 130 H 0.08 0.65 0.28 -0.55 8.37 8.84 13pkA1 LEU 130 HA 0.07 0.13 0.98 -0.75 4.35 4.77 13pkA1 LEU 130 HB2 0.19 0.01 -0.10 -0.04 1.64 1.70 13pkA1 LEU 130 HB3 0.30 -0.03 0.00 -0.04 1.64 1.87 13pkA1 LEU 130 HG 0.34 0.10 -0.38 -0.04 1.64 1.66 13pkA1 LEU 130 HD13 0.16 -0.00 -0.14 -0.04 0.93 0.91 13pkA1 LEU 130 HD23 0.26 -0.03 -0.20 -0.04 0.89 0.87 13pkA1 LEU 131 H 0.01 0.64 0.23 -0.55 8.37 8.70 13pkA1 LEU 131 HA -0.18 0.09 0.72 -0.75 4.35 4.23 13pkA1 LEU 131 HB2 0.00 -0.03 0.18 -0.04 1.64 1.75 13pkA1 LEU 131 HB3 -0.02 -0.12 0.11 -0.04 1.64 1.58 13pkA1 LEU 131 HG -0.05 0.12 -0.04 -0.04 1.64 1.63 13pkA1 LEU 131 HD13 0.09 0.00 -0.00 -0.04 0.93 0.98 13pkA1 LEU 131 HD23 -0.20 -0.01 -0.08 -0.04 0.89 0.57 13pkA1 GLU 132 H -0.23 0.37 0.05 -0.55 8.60 8.24 13pkA1 GLU 132 HA 0.04 -0.07 0.34 -0.75 4.29 3.85 13pkA1 GLU 132 HB2 -0.23 0.06 -0.15 -0.04 2.09 1.73 13pkA1 GLU 132 HB3 -0.03 -0.20 -0.16 -0.04 1.99 1.55 13pkA1 GLU 132 HG2 0.30 0.23 0.03 -0.04 2.34 2.86 13pkA1 GLU 132 HG3 -0.38 0.06 -0.03 -0.04 2.34 1.95 13pkA1 ASN 133 H -0.26 -0.00 0.14 -0.55 8.53 7.87 13pkA1 ASN 133 HA -0.12 0.16 0.52 -0.75 4.76 4.55 13pkA1 ASN 133 HB2 -0.57 0.14 0.25 -0.04 2.88 2.65 13pkA1 ASN 133 HB3 -1.74 -0.02 0.14 -0.04 2.79 1.13 13pkA1 ASN 133 HD21 0.03 0.46 0.23 -0.04 7.03 7.71 13pkA1 ASN 133 HD22 -0.14 0.60 0.25 -0.04 7.74 8.40 13pkA1 VAL 134 H 0.01 0.62 0.42 -0.55 8.24 8.74 13pkA1 VAL 134 HA 0.13 0.10 0.53 -0.75 4.13 4.13 13pkA1 VAL 134 HB 0.09 -0.05 0.09 -0.04 2.12 2.21 13pkA1 VAL 134 HG13 0.07 0.04 0.10 -0.04 0.97 1.14 13pkA1 VAL 134 HG23 0.08 0.03 -0.18 -0.04 0.95 0.85 13pkA1 ARG 135 H 0.04 0.05 -0.24 -0.55 8.46 7.76 13pkA1 ARG 135 HA 0.09 0.17 0.51 -0.75 4.34 4.35 13pkA1 ARG 135 HB2 0.09 -0.06 0.03 -0.04 1.90 1.92 13pkA1 ARG 135 HB3 0.08 0.14 0.06 -0.04 1.80 2.03 13pkA1 ARG 135 HG2 -0.01 0.02 -0.05 -0.04 1.67 1.58 13pkA1 ARG 135 HG3 0.01 -0.12 -0.07 -0.04 1.67 1.45 13pkA1 ARG 135 HD2 -0.00 0.07 -0.05 -0.04 3.22 3.19 13pkA1 ARG 135 HD3 -0.04 0.08 -0.01 -0.04 3.22 3.21 13pkA1 PHE 136 H 0.13 0.39 -0.72 -0.55 8.34 7.59 13pkA1 PHE 136 HA -0.09 0.08 0.46 -0.75 4.62 4.32 13pkA1 PHE 136 HB2 -0.12 0.15 0.05 -0.04 3.15 3.19 13pkA1 PHE 136 HB3 -0.30 0.25 0.02 -0.04 3.06 2.99 13pkA1 PHE 136 HD2 0.01 0.03 -0.15 -0.04 7.28 7.12 13pkA1 PHE 136 HE2 0.13 0.01 -0.02 -0.04 7.38 7.46 13pkA1 PHE 136 HZ -0.31 0.00 -0.17 -0.04 7.32 6.79 13pkA1 TYR 137 H 0.18 0.35 -0.33 -0.55 8.29 7.94 13pkA1 TYR 137 HA 0.07 0.23 0.91 -0.75 4.56 5.01 13pkA1 TYR 137 HB2 0.06 0.10 0.15 -0.04 3.06 3.33 13pkA1 TYR 137 HB3 0.04 -0.18 0.03 -0.04 2.98 2.83 13pkA1 TYR 137 HD2 0.07 0.02 -0.08 -0.04 7.15 7.12 13pkA1 TYR 137 HE2 0.07 -0.10 -0.06 -0.04 6.85 6.73 13pkA1 LYS 138 H 0.12 0.64 0.12 -0.55 8.42 8.75 13pkA1 LYS 138 HA 0.05 0.19 0.23 -0.75 4.32 4.03 13pkA1 LYS 138 HB2 0.06 -0.11 -0.09 -0.04 1.87 1.69 13pkA1 LYS 138 HB3 0.03 0.02 -0.04 -0.04 1.79 1.75 13pkA1 LYS 138 HG2 0.02 0.23 -0.10 -0.04 1.46 1.57 13pkA1 LYS 138 HG3 0.03 -0.14 -0.55 -0.04 1.46 0.77 13pkA1 LYS 138 HD2 0.02 -0.09 -0.12 -0.04 1.69 1.46 13pkA1 LYS 138 HD3 0.01 -0.01 -0.07 -0.04 1.68 1.57 13pkA1 LYS 138 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.85 13pkA1 LYS 138 HE3 0.00 0.31 -0.10 -0.04 2.99 3.16 13pkA1 GLU 139 H 0.11 0.06 -0.23 -0.55 8.60 8.00 13pkA1 GLU 139 HA 0.02 0.04 0.23 -0.75 4.29 3.83 13pkA1 GLU 139 HB2 -0.00 0.13 -0.07 -0.04 2.09 2.10 13pkA1 GLU 139 HB3 0.01 0.00 0.03 -0.04 1.99 1.99 13pkA1 GLU 139 HG2 0.06 0.02 0.05 -0.04 2.34 2.42 13pkA1 GLU 139 HG3 -0.02 0.09 0.08 -0.04 2.34 2.44 13pkA1 GLU 140 H 0.09 0.37 -0.34 -0.55 8.60 8.18 13pkA1 GLU 140 HA 0.02 -0.04 0.36 -0.75 4.29 3.88 13pkA1 GLU 140 HB2 0.11 0.28 0.15 -0.04 2.09 2.58 13pkA1 GLU 140 HB3 0.04 0.01 -0.02 -0.04 1.99 1.98 13pkA1 GLU 140 HG2 0.05 -0.03 0.04 -0.04 2.34 2.36 13pkA1 GLU 140 HG3 0.07 -0.03 -0.17 -0.04 2.34 2.16 13pkA1 GLY 141 H 0.01 0.28 -0.22 -0.55 8.43 7.95 13pkA1 GLY 141 HA2 -0.04 0.11 0.73 -0.51 4.01 4.30 13pkA1 GLY 141 HA3 -0.03 -0.02 0.27 -0.51 4.01 3.72 13pkA1 SER 142 H -0.00 0.25 -0.35 -0.55 8.46 7.81 13pkA1 SER 142 HA -0.01 0.03 0.45 -0.75 4.49 4.20 13pkA1 SER 142 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 13pkA1 SER 142 HB3 -0.01 0.10 0.04 -0.04 3.93 4.02 13pkA1 LYS 143 H -0.01 0.09 0.19 -0.55 8.42 8.14 13pkA1 LYS 143 HA -0.02 0.22 0.49 -0.75 4.32 4.25 13pkA1 LYS 143 HB2 -0.01 -0.03 0.00 -0.04 1.87 1.78 13pkA1 LYS 143 HB3 -0.02 0.05 0.12 -0.04 1.79 1.91 13pkA1 LYS 143 HG2 -0.02 0.03 0.05 -0.04 1.46 1.48 13pkA1 LYS 143 HG3 -0.02 0.11 0.04 -0.04 1.46 1.55 13pkA1 LYS 143 HD2 -0.01 -0.09 0.13 -0.04 1.69 1.68 13pkA1 LYS 143 HD3 -0.01 0.03 0.05 -0.04 1.68 1.71 13pkA1 LYS 143 HE2 -0.02 0.05 0.03 -0.04 2.99 3.01 13pkA1 LYS 143 HE3 -0.02 0.18 0.15 -0.04 2.99 3.27 13pkA1 LYS 144 H -0.01 -0.02 -0.14 -0.55 8.42 7.69 13pkA1 LYS 144 HA -0.01 0.18 0.67 -0.75 4.32 4.40 13pkA1 LYS 144 HB2 -0.01 -0.07 0.18 -0.04 1.87 1.93 13pkA1 LYS 144 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 13pkA1 LYS 144 HG2 -0.01 0.11 0.01 -0.04 1.46 1.53 13pkA1 LYS 144 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.39 13pkA1 LYS 144 HD2 -0.01 -0.05 0.04 -0.04 1.69 1.63 13pkA1 LYS 144 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 13pkA1 LYS 144 HE2 -0.01 0.06 0.01 -0.04 2.99 3.01 13pkA1 LYS 144 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.95 13pkA1 ALA 145 H -0.02 0.33 0.16 -0.55 8.40 8.33 13pkA1 ALA 145 HA -0.02 0.10 0.27 -0.75 4.34 3.93 13pkA1 ALA 145 HB3 -0.02 0.05 0.05 -0.04 1.41 1.46 13pkA1 LYS 146 H -0.02 0.08 -0.28 -0.55 8.42 7.65 13pkA1 LYS 146 HA -0.02 0.14 0.34 -0.75 4.32 4.02 13pkA1 LYS 146 HB2 -0.02 0.06 0.01 -0.04 1.87 1.89 13pkA1 LYS 146 HB3 -0.02 0.07 0.07 -0.04 1.79 1.87 13pkA1 LYS 146 HG2 -0.01 -0.16 -0.02 -0.04 1.46 1.22 13pkA1 LYS 146 HG3 -0.01 0.01 -0.05 -0.04 1.46 1.37 13pkA1 LYS 146 HD2 -0.01 0.05 -0.02 -0.04 1.69 1.67 13pkA1 LYS 146 HD3 -0.01 0.05 0.01 -0.04 1.68 1.69 13pkA1 LYS 146 HE2 -0.01 0.07 0.00 -0.04 2.99 3.01 13pkA1 LYS 146 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.89 13pkA1 ASP 147 H -0.02 0.14 -0.28 -0.55 8.40 7.70 13pkA1 ASP 147 HA -0.02 0.01 0.34 -0.75 4.63 4.21 13pkA1 ASP 147 HB2 -0.01 0.24 0.17 -0.04 2.71 3.07 13pkA1 ASP 147 HB3 -0.00 -0.10 0.04 -0.04 2.70 2.59 13pkA1 ARG 148 H -0.02 0.43 -0.11 -0.55 8.46 8.21 13pkA1 ARG 148 HA -0.02 0.08 0.41 -0.75 4.34 4.05 13pkA1 ARG 148 HB2 -0.03 0.07 0.08 -0.04 1.90 1.98 13pkA1 ARG 148 HB3 -0.03 -0.12 -0.04 -0.04 1.80 1.57 13pkA1 ARG 148 HG2 -0.02 0.11 0.01 -0.04 1.67 1.74 13pkA1 ARG 148 HG3 -0.02 0.02 -0.25 -0.04 1.67 1.38 13pkA1 ARG 148 HD2 -0.03 -0.29 -0.17 -0.04 3.22 2.69 13pkA1 ARG 148 HD3 -0.03 0.35 -0.06 -0.04 3.22 3.44 13pkA1 GLU 149 H -0.03 0.77 -0.12 -0.55 8.60 8.68 13pkA1 GLU 149 HA -0.05 0.01 0.29 -0.75 4.29 3.79 13pkA1 GLU 149 HB2 -0.03 0.09 0.10 -0.04 2.09 2.21 13pkA1 GLU 149 HB3 -0.04 0.01 0.00 -0.04 1.99 1.92 13pkA1 GLU 149 HG2 -0.04 0.03 0.01 -0.04 2.34 2.29 13pkA1 GLU 149 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.29 13pkA1 ALA 150 H -0.04 0.39 -0.32 -0.55 8.40 7.89 13pkA1 ALA 150 HA -0.05 0.06 0.38 -0.75 4.34 3.98 13pkA1 ALA 150 HB3 -0.04 0.02 0.14 -0.04 1.41 1.48 13pkA1 MET 151 H -0.05 0.41 -0.06 -0.55 8.47 8.21 13pkA1 MET 151 HA -0.12 0.01 0.39 -0.75 4.52 4.05 13pkA1 MET 151 HB2 -0.06 -0.11 0.09 -0.04 2.15 2.02 13pkA1 MET 151 HB3 -0.04 0.17 0.10 -0.04 2.03 2.22 13pkA1 MET 151 HG2 -0.05 0.03 -0.23 -0.04 2.63 2.33 13pkA1 MET 151 HG3 -0.15 -0.03 0.01 -0.04 2.56 2.35 13pkA1 MET 151 HE3 0.12 0.05 0.05 -0.04 2.10 2.27 13pkA1 ALA 152 H -0.05 0.70 -0.05 -0.55 8.40 8.45 13pkA1 ALA 152 HA -0.06 -0.09 0.26 -0.75 4.34 3.70 13pkA1 ALA 152 HB3 -0.06 0.02 -0.16 -0.04 1.41 1.16 13pkA1 LYS 153 H -0.07 0.57 -0.42 -0.55 8.42 7.93 13pkA1 LYS 153 HA -0.08 0.06 0.37 -0.75 4.32 3.92 13pkA1 LYS 153 HB2 -0.07 0.25 0.23 -0.04 1.87 2.24 13pkA1 LYS 153 HB3 -0.07 -0.06 0.02 -0.04 1.79 1.64 13pkA1 LYS 153 HG2 -0.05 0.01 0.04 -0.04 1.46 1.41 13pkA1 LYS 153 HG3 -0.05 0.16 0.05 -0.04 1.46 1.57 13pkA1 LYS 153 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.58 13pkA1 LYS 153 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 13pkA1 LYS 153 HE2 -0.04 -0.05 -0.22 -0.04 2.99 2.64 13pkA1 LYS 153 HE3 -0.05 0.06 0.06 -0.04 2.99 3.02 13pkA1 ILE 154 H -0.13 0.31 -0.17 -0.55 8.25 7.71 13pkA1 ILE 154 HA -0.21 0.07 0.31 -0.75 4.18 3.60 13pkA1 ILE 154 HB -0.19 0.03 0.17 -0.04 1.89 1.86 13pkA1 ILE 154 HG12 -0.12 -0.00 0.05 -0.04 1.49 1.37 13pkA1 ILE 154 HG13 -0.12 0.19 0.17 -0.04 1.21 1.42 13pkA1 ILE 154 HG23 -0.24 -0.01 -0.05 -0.04 0.93 0.60 13pkA1 ILE 154 HD13 -0.13 -0.04 0.05 -0.04 0.88 0.72 13pkA1 LEU 155 H -0.18 0.36 -0.03 -0.55 8.37 7.97 13pkA1 LEU 155 HA -0.44 0.03 0.41 -0.75 4.35 3.60 13pkA1 LEU 155 HB2 -0.06 0.03 0.09 -0.04 1.64 1.66 13pkA1 LEU 155 HB3 0.02 0.02 -0.07 -0.04 1.64 1.58 13pkA1 LEU 155 HG 0.12 -0.02 -0.02 -0.04 1.64 1.68 13pkA1 LEU 155 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 13pkA1 LEU 155 HD23 0.02 -0.03 -0.13 -0.04 0.89 0.71 13pkA1 ALA 156 H -0.12 0.73 -0.21 -0.55 8.40 8.26 13pkA1 ALA 156 HA -0.01 -0.05 0.26 -0.75 4.34 3.79 13pkA1 ALA 156 HB3 -0.06 0.02 0.04 -0.04 1.41 1.36 13pkA1 SER 157 H -0.22 0.30 -0.55 -0.55 8.46 7.44 13pkA1 SER 157 HA -0.05 0.10 0.37 -0.75 4.49 4.15 13pkA1 SER 157 HB2 -0.06 -0.08 0.11 -0.04 3.95 3.87 13pkA1 SER 157 HB3 -0.13 0.04 0.12 -0.04 3.93 3.92 13pkA1 TYR 158 H -0.12 0.55 -0.37 -0.55 8.29 7.80 13pkA1 TYR 158 HA -0.00 -0.01 0.42 -0.75 4.56 4.21 13pkA1 TYR 158 HB2 0.01 0.21 0.14 -0.04 3.06 3.38 13pkA1 TYR 158 HB3 0.00 -0.11 -0.03 -0.04 2.98 2.80 13pkA1 TYR 158 HD2 -0.00 0.03 -0.05 -0.04 7.15 7.09 13pkA1 TYR 158 HE2 -0.01 0.05 -0.03 -0.04 6.85 6.82 13pkA1 GLY 159 H 0.10 0.29 -0.17 -0.55 8.43 8.10 13pkA1 GLY 159 HA2 0.06 0.17 0.96 -0.51 4.01 4.70 13pkA1 GLY 159 HA3 0.07 -0.06 0.10 -0.51 4.01 3.62 13pkA1 ASP 160 H 0.04 0.49 0.32 -0.55 8.40 8.69 13pkA1 ASP 160 HA 0.03 0.18 0.75 -0.75 4.63 4.83 13pkA1 ASP 160 HB2 0.02 -0.11 0.20 -0.04 2.71 2.78 13pkA1 ASP 160 HB3 0.02 0.02 0.07 -0.04 2.70 2.77 13pkA1 VAL 161 H 0.03 0.14 0.12 -0.55 8.24 7.98 13pkA1 VAL 161 HA 0.05 0.23 0.83 -0.75 4.13 4.50 13pkA1 VAL 161 HB 0.02 0.05 -0.00 -0.04 2.12 2.15 13pkA1 VAL 161 HG13 0.01 0.01 -0.04 -0.04 0.97 0.90 13pkA1 VAL 161 HG23 0.01 -0.02 -0.28 -0.04 0.95 0.61 13pkA1 TYR 162 H 0.15 0.20 0.04 -0.55 8.29 8.13 13pkA1 TYR 162 HA -0.01 0.29 1.05 -0.75 4.56 5.14 13pkA1 TYR 162 HB2 -0.00 0.03 -0.09 -0.04 3.06 2.96 13pkA1 TYR 162 HB3 -0.01 0.20 0.02 -0.04 2.98 3.15 13pkA1 TYR 162 HD2 -0.00 -0.09 -0.18 -0.04 7.15 6.84 13pkA1 TYR 162 HE2 -0.00 -0.04 -0.07 -0.04 6.85 6.70 13pkA1 ILE 163 H -0.62 0.71 0.34 -0.55 8.25 8.14 13pkA1 ILE 163 HA -0.10 0.14 0.80 -0.75 4.18 4.26 13pkA1 ILE 163 HB -0.11 -0.01 -0.16 -0.04 1.89 1.57 13pkA1 ILE 163 HG12 -0.22 -0.02 -0.12 -0.04 1.49 1.09 13pkA1 ILE 163 HG13 -0.17 -0.09 -0.49 -0.04 1.21 0.42 13pkA1 ILE 163 HG23 -0.10 0.06 -0.38 -0.04 0.93 0.47 13pkA1 ILE 163 HD13 -0.16 -0.01 -0.15 -0.04 0.88 0.51 13pkA1 SER 164 H -0.07 0.82 0.39 -0.55 8.46 9.06 13pkA1 SER 164 HA -0.24 0.10 1.16 -0.75 4.49 4.76 13pkA1 SER 164 HB2 0.27 0.18 0.07 -0.04 3.95 4.43 13pkA1 SER 164 HB3 0.10 0.06 0.15 -0.04 3.93 4.19 13pkA1 ASP 165 H -0.09 0.75 0.34 -0.55 8.40 8.85 13pkA1 ASP 165 HA 0.01 -0.02 0.85 -0.75 4.63 4.72 13pkA1 ASP 165 HB2 -0.09 0.09 -0.04 -0.04 2.71 2.63 13pkA1 ASP 165 HB3 -0.06 0.07 0.10 -0.04 2.70 2.77 13pkA1 ALA 166 H 0.01 0.21 0.03 -0.55 8.40 8.10 13pkA1 ALA 166 HA 0.06 0.19 0.57 -0.75 4.34 4.41 13pkA1 ALA 166 HB3 0.03 -0.00 -0.33 -0.04 1.41 1.07 13pkA1 PHE 167 H 0.24 0.38 -0.30 -0.55 8.34 8.10 13pkA1 PHE 167 HA 0.06 0.01 0.43 -0.75 4.62 4.37 13pkA1 PHE 167 HB2 0.08 0.10 0.03 -0.04 3.15 3.32 13pkA1 PHE 167 HB3 0.08 0.04 0.04 -0.04 3.06 3.18 13pkA1 PHE 167 HD2 0.09 -0.01 -0.17 -0.04 7.28 7.15 13pkA1 PHE 167 HE2 0.06 0.03 -0.12 -0.04 7.38 7.31 13pkA1 PHE 167 HZ -0.57 0.16 -0.21 -0.04 7.32 6.66 13pkA1 GLY 168 H -0.36 -0.10 0.16 -0.55 8.43 7.57 13pkA1 GLY 168 HA2 -0.24 -0.19 0.35 -0.51 4.01 3.42 13pkA1 GLY 168 HA3 0.01 0.39 0.82 -0.51 4.01 4.73 13pkA1 THR 169 H 0.03 0.65 0.05 -0.55 8.28 8.47 13pkA1 THR 169 HA 0.19 0.16 0.79 -0.75 4.39 4.78 13pkA1 THR 169 HB 0.09 0.12 -0.01 -0.04 4.32 4.48 13pkA1 THR 169 HG23 -0.01 0.01 0.09 -0.04 1.22 1.27 13pkA1 ALA 170 H -0.02 -0.29 0.22 -0.55 8.40 7.76 13pkA1 ALA 170 HA 0.05 0.20 0.38 -0.75 4.34 4.21 13pkA1 ALA 170 HB3 -0.02 0.02 0.00 -0.04 1.41 1.38 13pkA1 HIS 171 H 0.36 -0.05 -0.40 -0.55 8.41 7.77 13pkA1 HIS 171 HA -0.06 0.16 0.53 -0.75 4.63 4.52 13pkA1 HIS 171 HB2 -0.06 0.13 0.01 -0.04 3.26 3.30 13pkA1 HIS 171 HB3 -0.12 -0.00 -0.02 -0.04 3.20 3.02 13pkA1 HIS 171 HD2 -0.05 0.12 -0.18 -0.04 6.97 6.80 13pkA1 HIS 171 HE1 -0.05 0.20 0.09 -0.04 7.75 7.96 13pkA1 ARG 172 H -0.11 0.29 -0.62 -0.55 8.46 7.46 13pkA1 ARG 172 HA -0.24 0.18 0.75 -0.75 4.34 4.26 13pkA1 ARG 172 HB2 -0.14 0.11 0.18 -0.04 1.90 2.00 13pkA1 ARG 172 HB3 -0.18 0.03 -0.07 -0.04 1.80 1.54 13pkA1 ARG 172 HG2 -0.69 -0.17 -0.06 -0.04 1.67 0.71 13pkA1 ARG 172 HG3 -0.28 -0.02 0.01 -0.04 1.67 1.34 13pkA1 ARG 172 HD2 -0.28 0.08 -0.05 -0.04 3.22 2.93 13pkA1 ARG 172 HD3 -0.67 0.07 -0.24 -0.04 3.22 2.33 13pkA1 ASP 173 H -0.08 0.27 0.00 -0.55 8.40 8.04 13pkA1 ASP 173 HA -0.03 0.06 0.51 -0.75 4.63 4.41 13pkA1 ASP 173 HB2 -0.03 0.03 0.06 -0.04 2.71 2.74 13pkA1 ASP 173 HB3 -0.04 0.01 0.19 -0.04 2.70 2.82 13pkA1 SER 174 H -0.03 0.19 0.09 -0.55 8.46 8.16 13pkA1 SER 174 HA -0.04 0.42 0.94 -0.75 4.49 5.06 13pkA1 SER 174 HB2 -0.04 0.09 0.10 -0.04 3.95 4.07 13pkA1 SER 174 HB3 -0.07 0.04 -0.23 -0.04 3.93 3.63 13pkA1 ALA 175 H -0.02 0.87 0.36 -0.55 8.40 9.07 13pkA1 ALA 175 HA -0.03 0.06 0.39 -0.75 4.34 4.00 13pkA1 ALA 175 HB3 -0.01 0.02 0.17 -0.04 1.41 1.55 13pkA1 THR 176 H 0.02 0.06 -0.07 -0.55 8.28 7.75 13pkA1 THR 176 HA 0.05 0.19 0.46 -0.75 4.39 4.34 13pkA1 THR 176 HB 0.11 0.08 -0.01 -0.04 4.32 4.46 13pkA1 THR 176 HG23 0.06 -0.00 -0.04 -0.04 1.22 1.20 13pkA1 MET 177 H 0.02 -0.08 -0.33 -0.55 8.47 7.54 13pkA1 MET 177 HA 0.15 0.08 0.35 -0.75 4.52 4.35 13pkA1 MET 177 HB2 0.00 -0.21 0.20 -0.04 2.15 2.10 13pkA1 MET 177 HB3 0.04 0.04 0.02 -0.04 2.03 2.09 13pkA1 MET 177 HG2 0.03 -0.17 -0.00 -0.04 2.63 2.44 13pkA1 MET 177 HG3 0.01 0.34 0.09 -0.04 2.56 2.96 13pkA1 MET 177 HE3 0.08 0.02 -0.22 -0.04 2.10 1.93 13pkA1 THR 178 H -0.03 0.46 0.08 -0.55 8.28 8.24 13pkA1 THR 178 HA -0.07 0.30 0.90 -0.75 4.39 4.77 13pkA1 THR 178 HB -0.04 0.06 -0.06 -0.04 4.32 4.24 13pkA1 THR 178 HG23 -0.01 -0.01 -0.28 -0.04 1.22 0.89 13pkA1 GLY 179 H -0.06 0.34 0.11 -0.55 8.43 8.28 13pkA1 GLY 179 HA2 -0.07 0.03 0.34 -0.51 4.01 3.80 13pkA1 GLY 179 HA3 -0.06 -0.03 0.29 -0.51 4.01 3.69 13pkA1 ILE 180 H -0.14 0.30 -0.13 -0.55 8.25 7.73 13pkA1 ILE 180 HA -0.12 0.06 0.46 -0.75 4.18 3.83 13pkA1 ILE 180 HB -0.31 0.14 0.04 -0.04 1.89 1.72 13pkA1 ILE 180 HG12 -0.04 0.02 -0.00 -0.04 1.49 1.42 13pkA1 ILE 180 HG13 -0.03 0.10 0.03 -0.04 1.21 1.26 13pkA1 ILE 180 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.68 13pkA1 ILE 180 HD13 0.11 -0.01 -0.08 -0.04 0.88 0.86 13pkA1 PRO 181 HA -0.34 0.22 0.42 -0.51 4.44 4.23 13pkA1 PRO 181 HB2 -0.18 0.11 -0.18 -0.04 2.28 2.00 13pkA1 PRO 181 HB3 -0.51 -0.04 0.04 -0.04 2.02 1.46 13pkA1 PRO 181 HG2 -0.21 0.26 -0.04 -0.04 2.03 2.00 13pkA1 PRO 181 HG3 -0.26 0.20 0.04 -0.04 2.03 1.96 13pkA1 PRO 181 HD2 -0.35 -0.24 -0.63 -0.04 3.68 2.42 13pkA1 PRO 181 HD3 -1.36 0.14 -0.08 -0.04 3.65 2.31 13pkA1 LYS 182 H -0.17 0.28 -0.58 -0.55 8.42 7.39 13pkA1 LYS 182 HA -0.07 0.05 0.34 -0.75 4.32 3.88 13pkA1 LYS 182 HB2 -0.07 -0.00 0.07 -0.04 1.87 1.83 13pkA1 LYS 182 HB3 -0.09 0.07 0.20 -0.04 1.79 1.94 13pkA1 LYS 182 HG2 -0.05 0.07 -0.24 -0.04 1.46 1.19 13pkA1 LYS 182 HG3 -0.04 -0.04 -0.04 -0.04 1.46 1.29 13pkA1 LYS 182 HD2 -0.06 0.03 0.05 -0.04 1.69 1.68 13pkA1 LYS 182 HD3 -0.04 -0.07 -0.04 -0.04 1.68 1.49 13pkA1 LYS 182 HE2 -0.04 0.00 -0.07 -0.04 2.99 2.84 13pkA1 LYS 182 HE3 -0.05 0.11 -0.15 -0.04 2.99 2.86 13pkA1 ILE 183 H -0.09 0.56 0.02 -0.55 8.25 8.19 13pkA1 ILE 183 HA -0.05 -0.02 0.20 -0.75 4.18 3.56 13pkA1 ILE 183 HB -0.08 0.05 0.04 -0.04 1.89 1.86 13pkA1 ILE 183 HG12 -0.05 -0.06 0.00 -0.04 1.49 1.34 13pkA1 ILE 183 HG13 -0.07 0.16 0.11 -0.04 1.21 1.37 13pkA1 ILE 183 HG23 -0.05 -0.02 -0.06 -0.04 0.93 0.75 13pkA1 ILE 183 HD13 -0.06 -0.11 -0.08 -0.04 0.88 0.60 13pkA1 LEU 184 H -0.10 0.71 -0.22 -0.55 8.37 8.21 13pkA1 LEU 184 HA -0.03 0.08 0.60 -0.75 4.35 4.24 13pkA1 LEU 184 HB2 -0.05 -0.07 0.02 -0.04 1.64 1.50 13pkA1 LEU 184 HB3 -0.05 -0.04 0.03 -0.04 1.64 1.53 13pkA1 LEU 184 HG 0.01 0.00 0.03 -0.04 1.64 1.65 13pkA1 LEU 184 HD13 0.01 0.03 0.09 -0.04 0.93 1.01 13pkA1 LEU 184 HD23 0.09 -0.02 -0.28 -0.04 0.89 0.64 13pkA1 GLY 185 H -0.06 0.50 -0.18 -0.55 8.43 8.14 13pkA1 GLY 185 HA2 -0.03 0.03 0.36 -0.51 4.01 3.86 13pkA1 GLY 185 HA3 -0.02 0.02 0.55 -0.51 4.01 4.05 13pkA1 ASN 186 H -0.03 0.29 0.05 -0.55 8.53 8.29 13pkA1 ASN 186 HA 0.01 0.07 0.47 -0.75 4.76 4.56 13pkA1 ASN 186 HB2 0.03 -0.10 0.15 -0.04 2.88 2.92 13pkA1 ASN 186 HB3 0.02 0.19 -0.17 -0.04 2.79 2.78 13pkA1 ASN 186 HD21 0.04 0.23 0.07 -0.04 7.03 7.34 13pkA1 ASN 186 HD22 0.02 0.18 -0.26 -0.04 7.74 7.64 13pkA1 GLY 187 H 0.06 0.19 0.10 -0.55 8.43 8.23 13pkA1 GLY 187 HA2 0.30 0.29 0.38 -0.51 4.01 4.48 13pkA1 GLY 187 HA3 0.19 0.06 0.45 -0.51 4.01 4.20 13pkA1 ALA 188 H 0.09 0.37 0.35 -0.55 8.40 8.67 13pkA1 ALA 188 HA 0.05 0.27 0.85 -0.75 4.34 4.74 13pkA1 ALA 188 HB3 0.01 -0.02 -0.26 -0.04 1.41 1.09 13pkA1 ALA 189 H 0.02 0.77 0.33 -0.55 8.40 8.98 13pkA1 ALA 189 HA 0.02 0.19 0.96 -0.75 4.34 4.76 13pkA1 ALA 189 HB3 0.05 -0.01 0.08 -0.04 1.41 1.50 13pkA1 GLY 190 H -0.03 0.67 0.31 -0.55 8.43 8.84 13pkA1 GLY 190 HA2 -0.21 0.15 0.61 -0.51 4.01 4.05 13pkA1 GLY 190 HA3 -0.10 -0.04 0.36 -0.51 4.01 3.72 13pkA1 TYR 191 H -0.19 0.16 0.20 -0.55 8.29 7.90 13pkA1 TYR 191 HA 0.01 0.17 0.45 -0.75 4.56 4.43 13pkA1 TYR 191 HB2 0.00 -0.08 0.12 -0.04 3.06 3.06 13pkA1 TYR 191 HB3 0.00 0.11 0.02 -0.04 2.98 3.07 13pkA1 TYR 191 HD2 0.00 -0.02 -0.13 -0.04 7.15 6.96 13pkA1 TYR 191 HE2 0.00 0.04 -0.01 -0.04 6.85 6.85 13pkA1 LEU 192 H 0.09 0.05 0.00 -0.55 8.37 7.97 13pkA1 LEU 192 HA 0.06 0.15 0.52 -0.75 4.35 4.33 13pkA1 LEU 192 HB2 0.05 0.25 0.19 -0.04 1.64 2.09 13pkA1 LEU 192 HB3 0.06 -0.05 0.20 -0.04 1.64 1.81 13pkA1 LEU 192 HG 0.08 -0.10 -0.08 -0.04 1.64 1.50 13pkA1 LEU 192 HD13 0.02 0.02 0.12 -0.04 0.93 1.04 13pkA1 LEU 192 HD23 0.05 0.03 -0.03 -0.04 0.89 0.89 13pkA1 MET 193 H 0.06 0.02 -0.18 -0.55 8.47 7.83 13pkA1 MET 193 HA 0.14 -0.08 0.30 -0.75 4.52 4.12 13pkA1 MET 193 HB2 0.09 -0.13 0.07 -0.04 2.15 2.14 13pkA1 MET 193 HB3 0.07 0.13 0.16 -0.04 2.03 2.34 13pkA1 MET 193 HG2 0.10 0.14 -0.05 -0.04 2.63 2.78 13pkA1 MET 193 HG3 0.12 0.08 -0.23 -0.04 2.56 2.49 13pkA1 MET 193 HE3 0.11 0.01 -0.40 -0.04 2.10 1.78 13pkA1 GLU 194 H 0.08 0.53 -0.17 -0.55 8.60 8.49 13pkA1 GLU 194 HA 0.06 0.04 0.32 -0.75 4.29 3.95 13pkA1 GLU 194 HB2 0.13 0.05 0.18 -0.04 2.09 2.42 13pkA1 GLU 194 HB3 0.07 0.02 -0.04 -0.04 1.99 2.00 13pkA1 GLU 194 HG2 0.07 0.05 0.00 -0.04 2.34 2.42 13pkA1 GLU 194 HG3 0.08 0.04 -0.02 -0.04 2.34 2.40 13pkA1 LYS 195 H 0.06 0.66 -0.09 -0.55 8.42 8.49 13pkA1 LYS 195 HA 0.00 0.04 0.41 -0.75 4.32 4.02 13pkA1 LYS 195 HB2 0.03 0.05 0.16 -0.04 1.87 2.08 13pkA1 LYS 195 HB3 0.03 0.00 0.27 -0.04 1.79 2.06 13pkA1 LYS 195 HG2 0.03 -0.03 -0.20 -0.04 1.46 1.22 13pkA1 LYS 195 HG3 0.02 0.03 0.04 -0.04 1.46 1.51 13pkA1 LYS 195 HD2 0.07 -0.08 0.05 -0.04 1.69 1.70 13pkA1 LYS 195 HD3 0.11 0.03 0.01 -0.04 1.68 1.79 13pkA1 LYS 195 HE2 0.03 0.04 0.01 -0.04 2.99 3.03 13pkA1 LYS 195 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 13pkA1 GLU 196 H -0.08 0.64 0.02 -0.55 8.60 8.64 13pkA1 GLU 196 HA -0.10 0.02 0.39 -0.75 4.29 3.84 13pkA1 GLU 196 HB2 -0.90 0.03 0.16 -0.04 2.09 1.34 13pkA1 GLU 196 HB3 -1.79 -0.10 0.01 -0.04 1.99 0.07 13pkA1 GLU 196 HG2 -0.09 0.22 0.16 -0.04 2.34 2.58 13pkA1 GLU 196 HG3 -0.17 -0.12 -0.00 -0.04 2.34 2.00 13pkA1 ILE 197 H -0.09 0.62 -0.04 -0.55 8.25 8.19 13pkA1 ILE 197 HA 0.14 -0.05 0.30 -0.75 4.18 3.82 13pkA1 ILE 197 HB 0.06 0.15 0.12 -0.04 1.89 2.17 13pkA1 ILE 197 HG12 0.21 -0.05 -0.00 -0.04 1.49 1.61 13pkA1 ILE 197 HG13 0.18 -0.07 0.06 -0.04 1.21 1.33 13pkA1 ILE 197 HG23 0.08 0.01 -0.13 -0.04 0.93 0.85 13pkA1 ILE 197 HD13 0.13 -0.02 -0.12 -0.04 0.88 0.82 13pkA1 SER 198 H 0.01 0.62 -0.21 -0.55 8.46 8.34 13pkA1 SER 198 HA 0.00 0.01 0.45 -0.75 4.49 4.20 13pkA1 SER 198 HB2 -0.02 0.07 0.19 -0.04 3.95 4.15 13pkA1 SER 198 HB3 -0.03 -0.04 0.02 -0.04 3.93 3.84 13pkA1 TYR 199 H -0.03 0.67 0.08 -0.55 8.29 8.45 13pkA1 TYR 199 HA -0.20 0.04 0.36 -0.75 4.56 4.01 13pkA1 TYR 199 HB2 -0.49 -0.00 0.12 -0.04 3.06 2.65 13pkA1 TYR 199 HB3 -0.76 -0.04 0.12 -0.04 2.98 2.25 13pkA1 TYR 199 HD2 -0.54 -0.02 -0.28 -0.04 7.15 6.27 13pkA1 TYR 199 HE2 -0.17 0.04 -0.10 -0.04 6.85 6.58 13pkA1 PHE 200 H 0.09 0.61 -0.10 -0.55 8.34 8.38 13pkA1 PHE 200 HA 0.14 0.03 0.39 -0.75 4.62 4.43 13pkA1 PHE 200 HB2 0.07 0.06 0.06 -0.04 3.15 3.30 13pkA1 PHE 200 HB3 0.12 0.04 -0.08 -0.04 3.06 3.09 13pkA1 PHE 200 HD2 0.03 0.12 -0.08 -0.04 7.28 7.30 13pkA1 PHE 200 HE2 0.18 -0.08 -0.07 -0.04 7.38 7.38 13pkA1 PHE 200 HZ 0.22 -0.07 -0.09 -0.04 7.32 7.33 13pkA1 ALA 201 H 0.11 0.54 -0.24 -0.55 8.40 8.26 13pkA1 ALA 201 HA 0.07 -0.00 0.28 -0.75 4.34 3.93 13pkA1 ALA 201 HB3 0.03 0.01 0.17 -0.04 1.41 1.57 13pkA1 LYS 202 H -0.10 0.65 0.05 -0.55 8.42 8.46 13pkA1 LYS 202 HA -0.07 -0.03 0.24 -0.75 4.32 3.70 13pkA1 LYS 202 HB2 -0.14 -0.04 0.09 -0.04 1.87 1.74 13pkA1 LYS 202 HB3 -0.12 -0.07 0.13 -0.04 1.79 1.69 13pkA1 LYS 202 HG2 -0.27 -0.12 0.00 -0.04 1.46 1.03 13pkA1 LYS 202 HG3 -0.43 0.23 0.19 -0.04 1.46 1.42 13pkA1 LYS 202 HD2 -0.38 0.09 -0.30 -0.04 1.69 1.06 13pkA1 LYS 202 HD3 -0.24 -0.06 -0.06 -0.04 1.68 1.28 13pkA1 LYS 202 HE2 -0.44 -0.08 0.00 -0.04 2.99 2.43 13pkA1 LYS 202 HE3 -1.73 0.03 0.03 -0.04 2.99 1.28 13pkA1 VAL 203 H -0.23 0.40 -0.49 -0.55 8.24 7.37 13pkA1 VAL 203 HA -0.12 0.08 0.44 -0.75 4.13 3.77 13pkA1 VAL 203 HB -0.41 0.28 0.14 -0.04 2.12 2.09 13pkA1 VAL 203 HG13 0.10 -0.03 -0.16 -0.04 0.97 0.84 13pkA1 VAL 203 HG23 -0.26 -0.03 -0.04 -0.04 0.95 0.58 13pkA1 LEU 204 H 0.05 0.91 0.14 -0.55 8.37 8.93 13pkA1 LEU 204 HA 0.08 0.03 0.34 -0.75 4.35 4.04 13pkA1 LEU 204 HB2 0.11 0.04 0.01 -0.04 1.64 1.75 13pkA1 LEU 204 HB3 0.09 0.00 0.06 -0.04 1.64 1.75 13pkA1 LEU 204 HG 0.32 0.00 0.00 -0.04 1.64 1.93 13pkA1 LEU 204 HD13 0.13 -0.03 -0.14 -0.04 0.93 0.85 13pkA1 LEU 204 HD23 0.20 -0.02 -0.11 -0.04 0.89 0.93 13pkA1 GLY 205 H 0.01 0.29 -0.46 -0.55 8.43 7.73 13pkA1 GLY 205 HA2 0.02 0.02 0.58 -0.51 4.01 4.12 13pkA1 GLY 205 HA3 0.00 -0.05 0.29 -0.51 4.01 3.74 13pkA1 ASN 206 H -0.01 0.23 -0.04 -0.55 8.53 8.16 13pkA1 ASN 206 HA 0.00 0.18 0.76 -0.75 4.76 4.94 13pkA1 ASN 206 HB2 -0.02 0.02 0.18 -0.04 2.88 3.02 13pkA1 ASN 206 HB3 -0.01 -0.03 0.13 -0.04 2.79 2.84 13pkA1 ASN 206 HD21 -0.01 -0.07 -0.02 -0.04 7.03 6.89 13pkA1 ASN 206 HD22 -0.02 0.01 0.03 -0.04 7.74 7.72 13pkA1 PRO 207 HA 0.02 0.08 0.32 -0.51 4.44 4.35 13pkA1 PRO 207 HB2 0.04 -0.02 -0.10 -0.04 2.28 2.16 13pkA1 PRO 207 HB3 0.05 0.04 0.03 -0.04 2.02 2.09 13pkA1 PRO 207 HG2 0.03 -0.07 -0.01 -0.04 2.03 1.93 13pkA1 PRO 207 HG3 0.04 0.05 -0.01 -0.04 2.03 2.06 13pkA1 PRO 207 HD2 0.02 0.15 -0.07 -0.04 3.68 3.74 13pkA1 PRO 207 HD3 0.03 0.18 -0.64 -0.04 3.65 3.18 13pkA1 PRO 208 HA 0.02 0.02 0.62 -0.51 4.44 4.58 13pkA1 PRO 208 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.22 13pkA1 PRO 208 HB3 0.02 0.00 0.13 -0.04 2.02 2.13 13pkA1 PRO 208 HG2 0.02 0.06 0.16 -0.04 2.03 2.23 13pkA1 PRO 208 HG3 0.01 0.03 0.12 -0.04 2.03 2.15 13pkA1 PRO 208 HD2 0.03 0.01 0.20 -0.04 3.68 3.89 13pkA1 PRO 208 HD3 0.01 0.16 0.22 -0.04 3.65 4.00 13pkA1 ARG 209 H 0.02 0.10 0.17 -0.55 8.46 8.19 13pkA1 ARG 209 HA 0.04 0.04 0.36 -0.75 4.34 4.04 13pkA1 ARG 209 HB2 0.02 -0.02 0.11 -0.04 1.90 1.97 13pkA1 ARG 209 HB3 0.03 -0.08 0.14 -0.04 1.80 1.85 13pkA1 ARG 209 HG2 0.03 0.01 -0.18 -0.04 1.67 1.50 13pkA1 ARG 209 HG3 0.02 0.16 -0.05 -0.04 1.67 1.76 13pkA1 ARG 209 HD2 0.01 -0.06 0.02 -0.04 3.22 3.16 13pkA1 ARG 209 HD3 0.02 -0.05 0.03 -0.04 3.22 3.18 13pkA1 PRO 210 HA 0.08 0.06 0.42 -0.51 4.44 4.49 13pkA1 PRO 210 HB2 0.12 -0.02 -0.02 -0.04 2.28 2.31 13pkA1 PRO 210 HB3 0.30 -0.01 0.04 -0.04 2.02 2.31 13pkA1 PRO 210 HG2 0.11 0.26 0.15 -0.04 2.03 2.51 13pkA1 PRO 210 HG3 0.10 -0.03 0.09 -0.04 2.03 2.14 13pkA1 PRO 210 HD2 0.03 0.09 0.42 -0.04 3.68 4.18 13pkA1 PRO 210 HD3 0.04 0.12 0.23 -0.04 3.65 3.99 13pkA1 LEU 211 H 0.09 0.18 0.21 -0.55 8.37 8.30 13pkA1 LEU 211 HA 0.06 0.32 0.99 -0.75 4.35 4.97 13pkA1 LEU 211 HB2 0.06 0.14 -0.02 -0.04 1.64 1.77 13pkA1 LEU 211 HB3 0.06 0.03 0.24 -0.04 1.64 1.93 13pkA1 LEU 211 HG 0.07 -0.16 -0.29 -0.04 1.64 1.21 13pkA1 LEU 211 HD13 0.08 0.02 -0.21 -0.04 0.93 0.78 13pkA1 LEU 211 HD23 0.06 0.10 -0.15 -0.04 0.89 0.86 13pkA1 VAL 212 H 0.04 0.71 0.32 -0.55 8.24 8.77 13pkA1 VAL 212 HA 0.11 0.16 1.18 -0.75 4.13 4.83 13pkA1 VAL 212 HB -0.08 0.04 -0.07 -0.04 2.12 1.97 13pkA1 VAL 212 HG13 -0.06 0.03 0.11 -0.04 0.97 1.01 13pkA1 VAL 212 HG23 -0.08 -0.05 -0.40 -0.04 0.95 0.37 13pkA1 ALA 213 H 0.04 0.74 0.30 -0.55 8.40 8.94 13pkA1 ALA 213 HA 0.08 0.25 0.97 -0.75 4.34 4.89 13pkA1 ALA 213 HB3 0.05 -0.00 0.10 -0.04 1.41 1.52 13pkA1 ILE 214 H 0.11 0.75 0.32 -0.55 8.25 8.88 13pkA1 ILE 214 HA -0.06 0.19 0.96 -0.75 4.18 4.51 13pkA1 ILE 214 HB 0.04 -0.10 0.15 -0.04 1.89 1.94 13pkA1 ILE 214 HG12 -0.28 -0.04 -0.12 -0.04 1.49 1.01 13pkA1 ILE 214 HG13 -0.17 0.02 -0.23 -0.04 1.21 0.79 13pkA1 ILE 214 HG23 -0.22 -0.03 -0.20 -0.04 0.93 0.44 13pkA1 ILE 214 HD13 -0.06 0.05 -0.20 -0.04 0.88 0.62 13pkA1 VAL 215 H 0.05 0.73 0.26 -0.55 8.24 8.73 13pkA1 VAL 215 HA 0.21 0.25 1.06 -0.75 4.13 4.89 13pkA1 VAL 215 HB 0.10 -0.00 0.01 -0.04 2.12 2.18 13pkA1 VAL 215 HG13 0.05 0.01 -0.12 -0.04 0.97 0.87 13pkA1 VAL 215 HG23 0.09 -0.02 -0.16 -0.04 0.95 0.82 13pkA1 GLY 216 H 0.17 0.74 0.33 -0.55 8.43 9.12 13pkA1 GLY 216 HA2 0.12 0.24 0.52 -0.51 4.01 4.38 13pkA1 GLY 216 HA3 0.20 0.03 0.01 -0.51 4.01 3.74 13pkA1 GLY 217 H 0.14 0.63 0.04 -0.55 8.43 8.69 13pkA1 GLY 217 HA2 0.11 0.03 0.36 -0.51 4.01 4.00 13pkA1 GLY 217 HA3 0.07 0.02 0.63 -0.51 4.01 4.22 13pkA1 ALA 218 H 0.07 0.09 0.12 -0.55 8.40 8.13 13pkA1 ALA 218 HA 0.09 0.16 0.79 -0.75 4.34 4.62 13pkA1 ALA 218 HB3 0.08 0.01 0.12 -0.04 1.41 1.57 13pkA1 LYS 219 H 0.04 0.18 0.15 -0.55 8.42 8.24 13pkA1 LYS 219 HA 0.02 0.06 0.33 -0.75 4.32 3.99 13pkA1 LYS 219 HB2 0.04 0.27 0.11 -0.04 1.87 2.25 13pkA1 LYS 219 HB3 0.03 -0.04 0.24 -0.04 1.79 1.99 13pkA1 LYS 219 HG2 0.03 0.07 0.04 -0.04 1.46 1.57 13pkA1 LYS 219 HG3 0.04 -0.08 -0.08 -0.04 1.46 1.30 13pkA1 LYS 219 HD2 0.04 0.00 -0.05 -0.04 1.69 1.64 13pkA1 LYS 219 HD3 0.04 0.02 0.02 -0.04 1.68 1.73 13pkA1 LYS 219 HE2 0.05 -0.00 0.01 -0.04 2.99 3.00 13pkA1 LYS 219 HE3 0.05 -0.08 0.04 -0.04 2.99 2.95 13pkA1 VAL 220 H 0.04 0.04 -0.30 -0.55 8.24 7.47 13pkA1 VAL 220 HA 0.05 0.17 0.10 -0.75 4.13 3.70 13pkA1 VAL 220 HB 0.02 -0.05 -0.04 -0.04 2.12 2.01 13pkA1 VAL 220 HG13 0.02 0.03 -0.16 -0.04 0.97 0.83 13pkA1 VAL 220 HG23 0.07 0.01 -0.26 -0.04 0.95 0.74 13pkA1 SER 221 H -0.01 0.06 -0.16 -0.55 8.46 7.80 13pkA1 SER 221 HA -0.08 0.09 0.26 -0.75 4.49 4.01 13pkA1 SER 221 HB2 -0.07 0.11 -0.01 -0.04 3.95 3.94 13pkA1 SER 221 HB3 -0.04 -0.02 0.06 -0.04 3.93 3.88 13pkA1 ASP 222 H -0.01 0.12 -0.31 -0.55 8.40 7.65 13pkA1 ASP 222 HA -0.04 0.18 0.58 -0.75 4.63 4.60 13pkA1 ASP 222 HB2 0.02 0.01 0.06 -0.04 2.71 2.76 13pkA1 ASP 222 HB3 0.01 0.04 0.02 -0.04 2.70 2.73 13pkA1 LYS 223 H 0.02 0.57 0.10 -0.55 8.42 8.56 13pkA1 LYS 223 HA 0.04 0.03 0.37 -0.75 4.32 4.01 13pkA1 LYS 223 HB2 0.04 -0.00 0.08 -0.04 1.87 1.95 13pkA1 LYS 223 HB3 0.06 0.02 -0.08 -0.04 1.79 1.76 13pkA1 LYS 223 HG2 0.07 0.05 -0.08 -0.04 1.46 1.45 13pkA1 LYS 223 HG3 0.04 -0.11 -0.01 -0.04 1.46 1.34 13pkA1 LYS 223 HD2 0.07 0.07 -0.09 -0.04 1.69 1.70 13pkA1 LYS 223 HD3 0.06 0.04 -0.06 -0.04 1.68 1.68 13pkA1 LYS 223 HE2 0.02 -0.18 -0.05 -0.04 2.99 2.74 13pkA1 LYS 223 HE3 0.04 0.08 0.02 -0.04 2.99 3.09 13pkA1 ILE 224 H 0.02 0.67 -0.24 -0.55 8.25 8.15 13pkA1 ILE 224 HA 0.18 0.06 0.32 -0.75 4.18 3.98 13pkA1 ILE 224 HB 0.03 0.01 0.03 -0.04 1.89 1.91 13pkA1 ILE 224 HG12 0.29 0.02 -0.08 -0.04 1.49 1.68 13pkA1 ILE 224 HG13 0.26 0.02 0.02 -0.04 1.21 1.47 13pkA1 ILE 224 HG23 -0.20 0.02 -0.13 -0.04 0.93 0.58 13pkA1 ILE 224 HD13 -0.23 -0.02 -0.08 -0.04 0.88 0.50 13pkA1 GLN 225 H -0.02 0.30 -0.48 -0.55 8.47 7.73 13pkA1 GLN 225 HA 0.13 0.07 0.44 -0.75 4.36 4.24 13pkA1 GLN 225 HB2 -0.02 0.13 0.10 -0.04 2.15 2.31 13pkA1 GLN 225 HB3 -0.03 -0.03 0.13 -0.04 2.02 2.06 13pkA1 GLN 225 HG2 -0.47 -0.11 -0.02 -0.04 2.40 1.76 13pkA1 GLN 225 HG3 -0.16 0.39 0.25 -0.04 2.39 2.83 13pkA1 GLN 225 HE21 -0.12 -0.07 0.01 -0.04 6.97 6.75 13pkA1 GLN 225 HE22 -0.13 0.15 0.04 -0.04 7.69 7.71 13pkA1 LEU 226 H 0.08 0.36 -0.51 -0.55 8.37 7.76 13pkA1 LEU 226 HA 0.07 0.12 0.59 -0.75 4.35 4.37 13pkA1 LEU 226 HB2 0.06 0.10 -0.07 -0.04 1.64 1.69 13pkA1 LEU 226 HB3 0.04 0.01 -0.10 -0.04 1.64 1.55 13pkA1 LEU 226 HG 0.04 0.13 0.04 -0.04 1.64 1.81 13pkA1 LEU 226 HD13 0.02 -0.04 -0.06 -0.04 0.93 0.81 13pkA1 LEU 226 HD23 0.05 -0.02 -0.16 -0.04 0.89 0.72 13pkA1 LEU 227 H 0.15 0.24 -0.28 -0.55 8.37 7.93 13pkA1 LEU 227 HA 0.08 0.10 0.33 -0.75 4.35 4.10 13pkA1 LEU 227 HB2 0.23 0.13 0.09 -0.04 1.64 2.05 13pkA1 LEU 227 HB3 0.11 0.03 -0.06 -0.04 1.64 1.68 13pkA1 LEU 227 HG 0.15 0.07 0.01 -0.04 1.64 1.84 13pkA1 LEU 227 HD13 0.24 -0.01 -0.07 -0.04 0.93 1.05 13pkA1 LEU 227 HD23 0.07 -0.00 -0.11 -0.04 0.89 0.81 13pkA1 ASP 228 H 0.17 0.17 -0.23 -0.55 8.40 7.96 13pkA1 ASP 228 HA 0.04 0.08 0.34 -0.75 4.63 4.33 13pkA1 ASP 228 HB2 0.14 0.04 0.08 -0.04 2.71 2.93 13pkA1 ASP 228 HB3 0.04 0.04 -0.04 -0.04 2.70 2.70 13pkA1 ASN 229 H 0.07 0.14 -0.33 -0.55 8.53 7.86 13pkA1 ASN 229 HA 0.03 0.11 0.44 -0.75 4.76 4.59 13pkA1 ASN 229 HB2 0.03 0.03 0.22 -0.04 2.88 3.12 13pkA1 ASN 229 HB3 0.04 -0.04 0.09 -0.04 2.79 2.84 13pkA1 ASN 229 HD21 0.04 -0.14 0.08 -0.04 7.03 6.97 13pkA1 ASN 229 HD22 0.03 -0.03 0.05 -0.04 7.74 7.75 13pkA1 MET 230 H 0.04 0.45 -0.57 -0.55 8.47 7.85 13pkA1 MET 230 HA 0.03 0.24 0.84 -0.75 4.52 4.88 13pkA1 MET 230 HB2 0.04 -0.03 0.10 -0.04 2.15 2.22 13pkA1 MET 230 HB3 0.04 0.04 -0.10 -0.04 2.03 1.97 13pkA1 MET 230 HG2 0.05 0.08 0.07 -0.04 2.63 2.79 13pkA1 MET 230 HG3 0.04 0.02 -0.19 -0.04 2.56 2.38 13pkA1 MET 230 HE3 0.05 -0.03 -0.35 -0.04 2.10 1.73 13pkA1 LEU 231 H 0.02 0.33 0.02 -0.55 8.37 8.20 13pkA1 LEU 231 HA 0.00 0.04 0.32 -0.75 4.35 3.97 13pkA1 LEU 231 HB2 0.00 0.03 0.08 -0.04 1.64 1.71 13pkA1 LEU 231 HB3 -0.01 0.06 -0.02 -0.04 1.64 1.63 13pkA1 LEU 231 HG 0.02 0.21 0.13 -0.04 1.64 1.96 13pkA1 LEU 231 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 13pkA1 LEU 231 HD23 -0.01 -0.03 -0.10 -0.04 0.89 0.71 13pkA1 GLN 232 H 0.01 0.02 -0.31 -0.55 8.47 7.65 13pkA1 GLN 232 HA 0.00 0.15 0.32 -0.75 4.36 4.07 13pkA1 GLN 232 HB2 0.01 0.07 -0.11 -0.04 2.15 2.08 13pkA1 GLN 232 HB3 0.01 -0.00 0.04 -0.04 2.02 2.03 13pkA1 GLN 232 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.34 13pkA1 GLN 232 HG3 0.01 -0.02 -0.02 -0.04 2.39 2.31 13pkA1 GLN 232 HE21 0.02 0.08 0.27 -0.04 6.97 7.30 13pkA1 GLN 232 HE22 0.01 -0.03 0.02 -0.04 7.69 7.65 13pkA1 ARG 233 H 0.02 0.05 -0.45 -0.55 8.46 7.53 13pkA1 ARG 233 HA 0.02 0.15 0.65 -0.75 4.34 4.41 13pkA1 ARG 233 HB2 0.04 -0.02 -0.01 -0.04 1.90 1.87 13pkA1 ARG 233 HB3 0.04 0.02 0.04 -0.04 1.80 1.86 13pkA1 ARG 233 HG2 0.03 -0.20 -0.08 -0.04 1.67 1.39 13pkA1 ARG 233 HG3 0.04 0.02 -0.00 -0.04 1.67 1.69 13pkA1 ARG 233 HD2 0.03 0.03 -0.06 -0.04 3.22 3.18 13pkA1 ARG 233 HD3 0.03 -0.09 -0.12 -0.04 3.22 3.00 13pkA1 ILE 234 H 0.02 0.26 -0.04 -0.55 8.25 7.94 13pkA1 ILE 234 HA 0.04 0.11 0.77 -0.75 4.18 4.34 13pkA1 ILE 234 HB 0.04 0.01 0.14 -0.04 1.89 2.03 13pkA1 ILE 234 HG12 0.02 0.28 0.04 -0.04 1.49 1.79 13pkA1 ILE 234 HG13 -0.00 0.05 -0.27 -0.04 1.21 0.94 13pkA1 ILE 234 HG23 0.05 -0.01 -0.05 -0.04 0.93 0.87 13pkA1 ILE 234 HD13 0.01 -0.04 -0.16 -0.04 0.88 0.65 13pkA1 ASP 235 H 0.05 0.63 0.47 -0.55 8.40 9.01 13pkA1 ASP 235 HA -0.09 0.38 0.97 -0.75 4.63 5.14 13pkA1 ASP 235 HB2 0.12 -0.12 0.18 -0.04 2.71 2.85 13pkA1 ASP 235 HB3 -0.11 -0.01 0.13 -0.04 2.70 2.66 13pkA1 TYR 236 H 0.14 0.39 0.42 -0.55 8.29 8.70 13pkA1 TYR 236 HA -0.05 0.30 0.92 -0.75 4.56 4.97 13pkA1 TYR 236 HB2 -0.05 -0.08 0.06 -0.04 3.06 2.94 13pkA1 TYR 236 HB3 -0.09 -0.05 -0.04 -0.04 2.98 2.76 13pkA1 TYR 236 HD2 -0.05 -0.04 -0.14 -0.04 7.15 6.89 13pkA1 TYR 236 HE2 -0.03 -0.00 -0.06 -0.04 6.85 6.71 13pkA1 LEU 237 H 0.02 0.63 0.14 -0.55 8.37 8.61 13pkA1 LEU 237 HA -0.02 0.28 0.95 -0.75 4.35 4.81 13pkA1 LEU 237 HB2 -0.03 0.09 -0.16 -0.04 1.64 1.49 13pkA1 LEU 237 HB3 -0.08 -0.07 0.06 -0.04 1.64 1.50 13pkA1 LEU 237 HG -0.12 -0.08 -0.24 -0.04 1.64 1.16 13pkA1 LEU 237 HD13 -0.01 0.06 -0.02 -0.04 0.93 0.91 13pkA1 LEU 237 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.64 13pkA1 LEU 238 H -0.13 0.56 0.23 -0.55 8.37 8.48 13pkA1 LEU 238 HA -0.41 0.18 0.89 -0.75 4.35 4.25 13pkA1 LEU 238 HB2 -0.35 -0.08 0.14 -0.04 1.64 1.31 13pkA1 LEU 238 HB3 -1.16 -0.07 -0.04 -0.04 1.64 0.33 13pkA1 LEU 238 HG -0.27 0.03 -0.15 -0.04 1.64 1.20 13pkA1 LEU 238 HD13 -0.43 -0.01 -0.07 -0.04 0.93 0.38 13pkA1 LEU 238 HD23 -0.54 0.01 -0.10 -0.04 0.89 0.23 13pkA1 ILE 239 H -0.12 0.62 0.30 -0.55 8.25 8.51 13pkA1 ILE 239 HA 0.01 0.34 1.21 -0.75 4.18 4.98 13pkA1 ILE 239 HB -0.10 0.03 0.12 -0.04 1.89 1.90 13pkA1 ILE 239 HG12 -0.07 0.03 -0.11 -0.04 1.49 1.30 13pkA1 ILE 239 HG13 -0.15 0.00 -0.61 -0.04 1.21 0.41 13pkA1 ILE 239 HG23 0.05 -0.03 -0.23 -0.04 0.93 0.68 13pkA1 ILE 239 HD13 -0.55 -0.01 -0.14 -0.04 0.88 0.14 13pkA1 GLY 240 H 0.11 0.53 0.20 -0.55 8.43 8.72 13pkA1 GLY 240 HA2 0.09 0.20 0.89 -0.51 4.01 4.68 13pkA1 GLY 240 HA3 0.16 -0.09 0.35 -0.51 4.01 3.93 13pkA1 GLY 241 H 0.10 0.41 0.25 -0.55 8.43 8.64 13pkA1 GLY 241 HA2 0.13 0.05 0.09 -0.51 4.01 3.76 13pkA1 GLY 241 HA3 0.12 -0.09 0.40 -0.51 4.01 3.92 13pkA1 ALA 242 H 0.12 0.58 0.27 -0.55 8.40 8.82 13pkA1 ALA 242 HA 0.30 0.10 0.42 -0.75 4.34 4.40 13pkA1 ALA 242 HB3 0.16 -0.02 0.14 -0.04 1.41 1.66 13pkA1 MET 243 H 0.06 0.21 -0.22 -0.55 8.47 7.98 13pkA1 MET 243 HA 0.09 -0.11 0.25 -0.75 4.52 4.00 13pkA1 MET 243 HB2 0.11 -0.04 -0.12 -0.04 2.15 2.06 13pkA1 MET 243 HB3 0.09 0.33 0.01 -0.04 2.03 2.42 13pkA1 MET 243 HG2 0.15 0.12 -0.16 -0.04 2.63 2.70 13pkA1 MET 243 HG3 0.28 0.00 -0.39 -0.04 2.56 2.42 13pkA1 MET 243 HE3 0.13 0.01 -0.28 -0.04 2.10 1.91 13pkA1 ALA 244 H -0.14 0.41 -0.52 -0.55 8.40 7.61 13pkA1 ALA 244 HA 0.11 0.05 0.32 -0.75 4.34 4.07 13pkA1 ALA 244 HB3 -0.26 0.05 -0.07 -0.04 1.41 1.09 13pkA1 TYR 245 H -0.85 0.30 -0.17 -0.55 8.29 7.02 13pkA1 TYR 245 HA 0.07 0.02 0.33 -0.75 4.56 4.23 13pkA1 TYR 245 HB2 0.04 0.43 0.17 -0.04 3.06 3.65 13pkA1 TYR 245 HB3 0.02 -0.04 -0.03 -0.04 2.98 2.88 13pkA1 TYR 245 HD2 -0.01 0.06 0.07 -0.04 7.15 7.22 13pkA1 TYR 245 HE2 -0.14 -0.05 -0.11 -0.04 6.85 6.51 13pkA1 THR 246 H 0.08 0.28 -0.25 -0.55 8.28 7.84 13pkA1 THR 246 HA 0.03 0.00 0.38 -0.75 4.39 4.05 13pkA1 THR 246 HB -0.15 0.18 0.07 -0.04 4.32 4.38 13pkA1 THR 246 HG23 -0.13 0.03 -0.13 -0.04 1.22 0.94 13pkA1 PHE 247 H 0.13 0.31 -0.15 -0.55 8.34 8.07 13pkA1 PHE 247 HA 0.08 0.00 0.32 -0.75 4.62 4.27 13pkA1 PHE 247 HB2 0.04 0.11 0.16 -0.04 3.15 3.42 13pkA1 PHE 247 HB3 0.06 0.02 -0.06 -0.04 3.06 3.04 13pkA1 PHE 247 HD2 0.04 0.09 -0.06 -0.04 7.28 7.32 13pkA1 PHE 247 HE2 0.06 0.05 -0.03 -0.04 7.38 7.41 13pkA1 PHE 247 HZ 0.10 0.01 -0.05 -0.04 7.32 7.34 13pkA1 LEU 248 H 0.21 0.69 -0.02 -0.55 8.37 8.71 13pkA1 LEU 248 HA 0.27 0.05 0.32 -0.75 4.35 4.24 13pkA1 LEU 248 HB2 0.21 0.02 0.01 -0.04 1.64 1.84 13pkA1 LEU 248 HB3 0.19 -0.02 -0.10 -0.04 1.64 1.68 13pkA1 LEU 248 HG 0.12 0.06 -0.03 -0.04 1.64 1.75 13pkA1 LEU 248 HD13 0.25 0.01 -0.10 -0.04 0.93 1.05 13pkA1 LEU 248 HD23 -0.09 0.00 -0.04 -0.04 0.89 0.72 13pkA1 LYS 249 H 0.16 0.56 -0.26 -0.55 8.42 8.32 13pkA1 LYS 249 HA 0.14 0.15 0.41 -0.75 4.32 4.27 13pkA1 LYS 249 HB2 0.11 0.08 0.10 -0.04 1.87 2.12 13pkA1 LYS 249 HB3 0.07 -0.00 0.07 -0.04 1.79 1.89 13pkA1 LYS 249 HG2 0.05 0.00 0.02 -0.04 1.46 1.49 13pkA1 LYS 249 HG3 0.07 0.01 0.06 -0.04 1.46 1.55 13pkA1 LYS 249 HD2 0.05 -0.03 -0.05 -0.04 1.69 1.62 13pkA1 LYS 249 HD3 0.03 -0.04 -0.05 -0.04 1.68 1.59 13pkA1 LYS 249 HE2 0.02 -0.05 -0.00 -0.04 2.99 2.92 13pkA1 LYS 249 HE3 0.03 0.03 -0.00 -0.04 2.99 3.01 13pkA1 ALA 250 H 0.08 0.54 -0.10 -0.55 8.40 8.37 13pkA1 ALA 250 HA 0.04 -0.06 0.44 -0.75 4.34 4.01 13pkA1 ALA 250 HB3 0.04 0.01 0.15 -0.04 1.41 1.57 13pkA1 GLN 251 H 0.17 0.37 -0.44 -0.55 8.47 8.02 13pkA1 GLN 251 HA 0.08 0.06 0.54 -0.75 4.36 4.29 13pkA1 GLN 251 HB2 0.40 0.10 0.07 -0.04 2.15 2.69 13pkA1 GLN 251 HB3 0.23 -0.07 0.04 -0.04 2.02 2.18 13pkA1 GLN 251 HG2 0.16 -0.02 -0.02 -0.04 2.40 2.48 13pkA1 GLN 251 HG3 0.23 0.16 -0.05 -0.04 2.39 2.68 13pkA1 GLN 251 HE21 0.13 -0.03 -0.06 -0.04 6.97 6.97 13pkA1 GLN 251 HE22 0.13 0.02 -0.04 -0.04 7.69 7.76 13pkA1 GLY 252 H 0.07 0.32 -0.40 -0.55 8.43 7.87 13pkA1 GLY 252 HA2 -0.03 0.03 0.26 -0.51 4.01 3.76 13pkA1 GLY 252 HA3 -0.13 0.09 0.66 -0.51 4.01 4.13 13pkA1 TYR 253 H 0.21 0.47 0.07 -0.55 8.29 8.48 13pkA1 TYR 253 HA 0.05 0.12 0.71 -0.75 4.56 4.69 13pkA1 TYR 253 HB2 0.10 0.01 -0.23 -0.04 3.06 2.90 13pkA1 TYR 253 HB3 0.09 -0.06 -0.20 -0.04 2.98 2.77 13pkA1 TYR 253 HD2 0.07 0.05 -0.05 -0.04 7.15 7.18 13pkA1 TYR 253 HE2 0.05 -0.01 -0.05 -0.04 6.85 6.80 13pkA1 SER 254 H 0.20 0.06 0.12 -0.55 8.46 8.29 13pkA1 SER 254 HA 0.07 0.10 0.62 -0.75 4.49 4.53 13pkA1 SER 254 HB2 0.08 -0.18 0.15 -0.04 3.95 3.96 13pkA1 SER 254 HB3 0.04 0.14 0.08 -0.04 3.93 4.15 13pkA1 ILE 255 H 0.04 0.17 0.21 -0.55 8.25 8.12 13pkA1 ILE 255 HA -0.01 0.15 0.72 -0.75 4.18 4.28 13pkA1 ILE 255 HB 0.06 0.04 0.07 -0.04 1.89 2.01 13pkA1 ILE 255 HG12 0.16 0.13 -0.01 -0.04 1.49 1.72 13pkA1 ILE 255 HG13 0.19 -0.11 0.02 -0.04 1.21 1.27 13pkA1 ILE 255 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.72 13pkA1 ILE 255 HD13 0.17 0.07 -0.38 -0.04 0.88 0.70 13pkA1 GLY 256 H -0.00 -0.03 -0.01 -0.55 8.43 7.85 13pkA1 GLY 256 HA2 -0.01 -0.04 0.21 -0.51 4.01 3.66 13pkA1 GLY 256 HA3 -0.03 0.23 0.33 -0.51 4.01 4.03 13pkA1 LYS 257 H -0.05 0.85 0.18 -0.55 8.42 8.85 13pkA1 LYS 257 HA -0.04 0.12 0.70 -0.75 4.32 4.35 13pkA1 LYS 257 HB2 -0.05 0.01 -0.22 -0.04 1.87 1.56 13pkA1 LYS 257 HB3 -0.04 -0.10 0.12 -0.04 1.79 1.73 13pkA1 LYS 257 HG2 -0.03 -0.04 -0.02 -0.04 1.46 1.33 13pkA1 LYS 257 HG3 -0.03 0.21 -0.04 -0.04 1.46 1.56 13pkA1 LYS 257 HD2 -0.04 -0.09 0.01 -0.04 1.69 1.53 13pkA1 LYS 257 HD3 -0.04 -0.04 0.02 -0.04 1.68 1.57 13pkA1 LYS 257 HE2 -0.08 0.16 -0.19 -0.04 2.99 2.84 13pkA1 LYS 257 HE3 -0.07 -0.11 -0.12 -0.04 2.99 2.64 13pkA1 SER 258 H -0.15 0.44 -0.48 -0.55 8.46 7.72 13pkA1 SER 258 HA -0.21 -0.00 0.64 -0.75 4.49 4.16 13pkA1 SER 258 HB2 -0.46 0.08 0.07 -0.04 3.95 3.60 13pkA1 SER 258 HB3 -1.25 -0.04 0.16 -0.04 3.93 2.76 13pkA1 LYS 259 H -0.05 0.07 0.18 -0.55 8.42 8.06 13pkA1 LYS 259 HA 0.03 0.04 0.43 -0.75 4.32 4.08 13pkA1 LYS 259 HB2 0.10 0.03 0.18 -0.04 1.87 2.14 13pkA1 LYS 259 HB3 0.22 -0.02 0.16 -0.04 1.79 2.11 13pkA1 LYS 259 HG2 0.05 0.06 0.06 -0.04 1.46 1.58 13pkA1 LYS 259 HG3 0.09 -0.07 0.04 -0.04 1.46 1.47 13pkA1 LYS 259 HD2 0.11 -0.09 -0.14 -0.04 1.69 1.53 13pkA1 LYS 259 HD3 0.10 0.14 -0.59 -0.04 1.68 1.29 13pkA1 LYS 259 HE2 0.04 -0.09 -0.03 -0.04 2.99 2.87 13pkA1 LYS 259 HE3 0.04 -0.13 -0.16 -0.04 2.99 2.71 13pkA1 CYS 260 H 0.04 0.23 0.20 -0.55 8.50 8.42 13pkA1 CYS 260 HA 0.09 0.06 0.53 -0.75 4.58 4.50 13pkA1 CYS 260 HB2 0.10 0.15 -0.31 -0.04 2.97 2.87 13pkA1 CYS 260 HB3 0.04 0.10 -0.11 -0.04 2.97 2.96 13pkA1 GLU 261 H 0.01 0.21 -0.02 -0.55 8.60 8.26 13pkA1 GLU 261 HA -0.01 0.17 0.82 -0.75 4.29 4.51 13pkA1 GLU 261 HB2 -0.04 0.05 0.11 -0.04 2.09 2.17 13pkA1 GLU 261 HB3 -0.04 0.02 0.02 -0.04 1.99 1.95 13pkA1 GLU 261 HG2 -0.00 -0.02 -0.14 -0.04 2.34 2.14 13pkA1 GLU 261 HG3 -0.04 0.03 -0.15 -0.04 2.34 2.13 13pkA1 GLU 262 H 0.00 0.37 -0.12 -0.55 8.60 8.31 13pkA1 GLU 262 HA 0.00 0.11 0.39 -0.75 4.29 4.04 13pkA1 GLU 262 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.11 13pkA1 GLU 262 HB3 0.00 0.06 0.05 -0.04 1.99 2.06 13pkA1 GLU 262 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 13pkA1 GLU 262 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 13pkA1 SER 263 H -0.01 0.04 -0.38 -0.55 8.46 7.56 13pkA1 SER 263 HA -0.00 0.19 0.60 -0.75 4.49 4.53 13pkA1 SER 263 HB2 -0.02 0.06 0.17 -0.04 3.95 4.12 13pkA1 SER 263 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 13pkA1 LYS 264 H -0.02 0.48 -0.43 -0.55 8.42 7.90 13pkA1 LYS 264 HA 0.00 0.21 0.89 -0.75 4.32 4.67 13pkA1 LYS 264 HB2 -0.06 -0.06 -0.01 -0.04 1.87 1.70 13pkA1 LYS 264 HB3 -0.07 -0.00 -0.01 -0.04 1.79 1.66 13pkA1 LYS 264 HG2 -0.18 -0.03 -0.05 -0.04 1.46 1.17 13pkA1 LYS 264 HG3 -0.25 0.01 0.05 -0.04 1.46 1.23 13pkA1 LYS 264 HD2 -0.13 0.27 -0.03 -0.04 1.69 1.75 13pkA1 LYS 264 HD3 -0.11 -0.15 -0.22 -0.04 1.68 1.16 13pkA1 LYS 264 HE2 -0.19 -0.01 -0.00 -0.04 2.99 2.75 13pkA1 LYS 264 HE3 -0.25 0.01 0.04 -0.04 2.99 2.76 13pkA1 LEU 265 H 0.00 0.25 -0.00 -0.55 8.37 8.07 13pkA1 LEU 265 HA -0.03 0.09 0.35 -0.75 4.35 4.01 13pkA1 LEU 265 HB2 0.01 0.02 0.15 -0.04 1.64 1.78 13pkA1 LEU 265 HB3 0.01 0.10 0.04 -0.04 1.64 1.75 13pkA1 LEU 265 HG 0.00 -0.06 0.14 -0.04 1.64 1.68 13pkA1 LEU 265 HD13 0.02 0.03 0.03 -0.04 0.93 0.96 13pkA1 LEU 265 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 13pkA1 GLU 266 H 0.04 0.12 -0.16 -0.55 8.60 8.05 13pkA1 GLU 266 HA 0.02 0.15 0.47 -0.75 4.29 4.18 13pkA1 GLU 266 HB2 0.05 -0.02 0.03 -0.04 2.09 2.11 13pkA1 GLU 266 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 13pkA1 GLU 266 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 13pkA1 GLU 266 HG3 0.02 -0.04 0.03 -0.04 2.34 2.31 13pkA1 PHE 267 H 0.17 0.06 -0.32 -0.55 8.34 7.70 13pkA1 PHE 267 HA -0.00 0.05 0.35 -0.75 4.62 4.26 13pkA1 PHE 267 HB2 -0.03 -0.03 0.12 -0.04 3.15 3.16 13pkA1 PHE 267 HB3 -0.06 0.15 0.14 -0.04 3.06 3.24 13pkA1 PHE 267 HD2 -0.02 -0.00 -0.14 -0.04 7.28 7.08 13pkA1 PHE 267 HE2 0.03 0.10 -0.06 -0.04 7.38 7.41 13pkA1 PHE 267 HZ 0.03 0.04 0.02 -0.04 7.32 7.36 13pkA1 ALA 268 H 0.05 0.59 -0.17 -0.55 8.40 8.32 13pkA1 ALA 268 HA -0.12 0.00 0.32 -0.75 4.34 3.78 13pkA1 ALA 268 HB3 -0.36 0.03 -0.01 -0.04 1.41 1.02 13pkA1 ARG 269 H 0.01 0.42 -0.19 -0.55 8.46 8.16 13pkA1 ARG 269 HA 0.08 0.05 0.37 -0.75 4.34 4.08 13pkA1 ARG 269 HB2 0.02 0.04 0.25 -0.04 1.90 2.17 13pkA1 ARG 269 HB3 0.01 -0.02 -0.01 -0.04 1.80 1.74 13pkA1 ARG 269 HG2 0.05 -0.03 0.02 -0.04 1.67 1.67 13pkA1 ARG 269 HG3 0.05 0.01 -0.01 -0.04 1.67 1.67 13pkA1 ARG 269 HD2 0.02 -0.08 0.03 -0.04 3.22 3.14 13pkA1 ARG 269 HD3 0.02 0.02 0.03 -0.04 3.22 3.26 13pkA1 SER 270 H -0.06 0.57 -0.10 -0.55 8.46 8.33 13pkA1 SER 270 HA -0.04 0.03 0.45 -0.75 4.49 4.17 13pkA1 SER 270 HB2 -0.09 0.06 0.13 -0.04 3.95 4.00 13pkA1 SER 270 HB3 -0.26 0.06 0.11 -0.04 3.93 3.80 13pkA1 LEU 271 H -0.13 0.58 -0.14 -0.55 8.37 8.13 13pkA1 LEU 271 HA -0.09 -0.00 0.39 -0.75 4.35 3.89 13pkA1 LEU 271 HB2 -0.20 0.07 0.11 -0.04 1.64 1.59 13pkA1 LEU 271 HB3 0.24 0.14 0.10 -0.04 1.64 2.08 13pkA1 LEU 271 HG 0.04 -0.03 -0.04 -0.04 1.64 1.57 13pkA1 LEU 271 HD13 0.35 -0.04 -0.03 -0.04 0.93 1.17 13pkA1 LEU 271 HD23 0.14 -0.00 -0.22 -0.04 0.89 0.77 13pkA1 LEU 272 H 0.10 0.44 -0.30 -0.55 8.37 8.06 13pkA1 LEU 272 HA 0.03 0.02 0.44 -0.75 4.35 4.09 13pkA1 LEU 272 HB2 0.09 0.18 0.14 -0.04 1.64 2.01 13pkA1 LEU 272 HB3 0.05 -0.03 0.03 -0.04 1.64 1.65 13pkA1 LEU 272 HG 0.35 0.23 0.02 -0.04 1.64 2.19 13pkA1 LEU 272 HD13 0.20 -0.02 -0.08 -0.04 0.93 0.99 13pkA1 LEU 272 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.72 13pkA1 LYS 273 H 0.01 0.34 -0.25 -0.55 8.42 7.96 13pkA1 LYS 273 HA -0.00 0.02 0.45 -0.75 4.32 4.03 13pkA1 LYS 273 HB2 -0.02 0.08 0.30 -0.04 1.87 2.19 13pkA1 LYS 273 HB3 -0.02 -0.01 0.05 -0.04 1.79 1.76 13pkA1 LYS 273 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 13pkA1 LYS 273 HG3 -0.01 -0.02 0.04 -0.04 1.46 1.43 13pkA1 LYS 273 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 13pkA1 LYS 273 HD3 0.01 0.14 0.03 -0.04 1.68 1.82 13pkA1 LYS 273 HE2 0.00 -0.02 0.00 -0.04 2.99 2.94 13pkA1 LYS 273 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 13pkA1 LYS 274 H -0.03 0.60 0.04 -0.55 8.42 8.48 13pkA1 LYS 274 HA -0.02 -0.01 0.33 -0.75 4.32 3.87 13pkA1 LYS 274 HB2 -0.03 0.09 0.09 -0.04 1.87 1.98 13pkA1 LYS 274 HB3 -0.02 -0.00 0.04 -0.04 1.79 1.76 13pkA1 LYS 274 HG2 -0.04 -0.06 0.04 -0.04 1.46 1.36 13pkA1 LYS 274 HG3 -0.07 0.33 0.06 -0.04 1.46 1.75 13pkA1 LYS 274 HD2 -0.06 -0.01 0.00 -0.04 1.69 1.58 13pkA1 LYS 274 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 13pkA1 LYS 274 HE2 -0.10 -0.03 -0.04 -0.04 2.99 2.77 13pkA1 LYS 274 HE3 -0.09 -0.01 -0.05 -0.04 2.99 2.79 13pkA1 ALA 275 H -0.01 0.55 -0.29 -0.55 8.40 8.10 13pkA1 ALA 275 HA -0.02 0.02 0.31 -0.75 4.34 3.88 13pkA1 ALA 275 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 13pkA1 GLU 276 H -0.02 0.45 -0.15 -0.55 8.60 8.34 13pkA1 GLU 276 HA -0.03 0.03 0.41 -0.75 4.29 3.94 13pkA1 GLU 276 HB2 -0.01 0.14 0.23 -0.04 2.09 2.40 13pkA1 GLU 276 HB3 -0.02 -0.08 0.02 -0.04 1.99 1.87 13pkA1 GLU 276 HG2 -0.02 -0.05 0.09 -0.04 2.34 2.33 13pkA1 GLU 276 HG3 -0.01 0.22 0.17 -0.04 2.34 2.68 13pkA1 ASP 277 H -0.02 0.50 -0.03 -0.55 8.40 8.30 13pkA1 ASP 277 HA -0.02 -0.03 0.45 -0.75 4.63 4.28 13pkA1 ASP 277 HB2 -0.02 0.08 0.16 -0.04 2.71 2.89 13pkA1 ASP 277 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.62 13pkA1 ARG 278 H -0.02 0.67 -0.22 -0.55 8.46 8.34 13pkA1 ARG 278 HA -0.02 0.04 0.58 -0.75 4.34 4.19 13pkA1 ARG 278 HB2 -0.02 0.04 -0.07 -0.04 1.90 1.81 13pkA1 ARG 278 HB3 -0.01 0.02 -0.05 -0.04 1.80 1.72 13pkA1 ARG 278 HG2 -0.01 0.27 -0.04 -0.04 1.67 1.84 13pkA1 ARG 278 HG3 -0.01 -0.13 -0.12 -0.04 1.67 1.37 13pkA1 ARG 278 HD2 -0.01 0.09 -0.10 -0.04 3.22 3.16 13pkA1 ARG 278 HD3 -0.01 -0.08 -0.19 -0.04 3.22 2.90 13pkA1 LYS 279 H -0.03 0.35 -0.54 -0.55 8.42 7.64 13pkA1 LYS 279 HA -0.05 -0.03 0.32 -0.75 4.32 3.80 13pkA1 LYS 279 HB2 -0.04 0.22 -0.12 -0.04 1.87 1.90 13pkA1 LYS 279 HB3 -0.06 -0.09 0.25 -0.04 1.79 1.86 13pkA1 LYS 279 HG2 -0.04 -0.02 0.04 -0.04 1.46 1.41 13pkA1 LYS 279 HG3 -0.03 0.04 -0.11 -0.04 1.46 1.32 13pkA1 LYS 279 HD2 -0.02 -0.08 0.01 -0.04 1.69 1.56 13pkA1 LYS 279 HD3 -0.02 0.01 0.00 -0.04 1.68 1.63 13pkA1 LYS 279 HE2 -0.05 0.07 0.07 -0.04 2.99 3.04 13pkA1 LYS 279 HE3 -0.04 -0.07 0.02 -0.04 2.99 2.87 13pkA1 VAL 280 H -0.06 0.51 0.01 -0.55 8.24 8.16 13pkA1 VAL 280 HA -0.12 0.31 0.78 -0.75 4.13 4.35 13pkA1 VAL 280 HB -0.05 -0.18 -0.00 -0.04 2.12 1.85 13pkA1 VAL 280 HG13 -0.05 -0.06 -0.52 -0.04 0.97 0.29 13pkA1 VAL 280 HG23 -0.03 0.05 -0.22 -0.04 0.95 0.70 13pkA1 GLN 281 H -0.27 0.74 0.19 -0.55 8.47 8.59 13pkA1 GLN 281 HA -0.10 0.07 0.70 -0.75 4.36 4.29 13pkA1 GLN 281 HB2 -0.29 0.06 0.10 -0.04 2.15 1.97 13pkA1 GLN 281 HB3 -0.41 -0.03 0.25 -0.04 2.02 1.79 13pkA1 GLN 281 HG2 0.01 -0.02 -0.21 -0.04 2.40 2.14 13pkA1 GLN 281 HG3 -0.05 0.00 0.01 -0.04 2.39 2.31 13pkA1 GLN 281 HE21 0.06 -0.02 -0.01 -0.04 6.97 6.96 13pkA1 GLN 281 HE22 -0.22 0.08 0.01 -0.04 7.69 7.51 13pkA1 VAL 282 H -0.06 0.25 0.11 -0.55 8.24 7.99 13pkA1 VAL 282 HA -0.07 0.15 0.81 -0.75 4.13 4.26 13pkA1 VAL 282 HB -0.08 -0.02 0.10 -0.04 2.12 2.08 13pkA1 VAL 282 HG13 -0.21 -0.02 -0.22 -0.04 0.97 0.48 13pkA1 VAL 282 HG23 -0.09 0.03 -0.09 -0.04 0.95 0.76 13pkA1 ILE 283 H -0.09 0.76 0.38 -0.55 8.25 8.75 13pkA1 ILE 283 HA 0.01 0.14 0.89 -0.75 4.18 4.46 13pkA1 ILE 283 HB -0.10 -0.08 0.08 -0.04 1.89 1.75 13pkA1 ILE 283 HG12 0.05 0.07 -0.20 -0.04 1.49 1.36 13pkA1 ILE 283 HG13 0.04 0.05 -0.55 -0.04 1.21 0.70 13pkA1 ILE 283 HG23 0.18 0.00 -0.07 -0.04 0.93 1.00 13pkA1 ILE 283 HD13 0.08 -0.01 -0.11 -0.04 0.88 0.80 13pkA1 LEU 284 H 0.04 0.19 0.13 -0.55 8.37 8.17 13pkA1 LEU 284 HA 0.08 0.20 0.91 -0.75 4.35 4.78 13pkA1 LEU 284 HB2 0.01 0.01 0.02 -0.04 1.64 1.65 13pkA1 LEU 284 HB3 0.02 0.05 0.10 -0.04 1.64 1.77 13pkA1 LEU 284 HG -0.09 -0.01 -0.32 -0.04 1.64 1.18 13pkA1 LEU 284 HD13 0.06 0.00 -0.15 -0.04 0.93 0.81 13pkA1 LEU 284 HD23 0.01 0.01 0.04 -0.04 0.89 0.90 13pkA1 PRO 285 HA -0.18 -0.09 0.56 -0.51 4.44 4.22 13pkA1 PRO 285 HB2 -0.08 0.05 0.01 -0.04 2.28 2.22 13pkA1 PRO 285 HB3 -0.20 0.02 0.16 -0.04 2.02 1.96 13pkA1 PRO 285 HG2 0.04 -0.03 0.08 -0.04 2.03 2.08 13pkA1 PRO 285 HG3 -0.00 0.02 0.18 -0.04 2.03 2.19 13pkA1 PRO 285 HD2 0.04 0.05 0.19 -0.04 3.68 3.92 13pkA1 PRO 285 HD3 0.08 0.42 0.32 -0.04 3.65 4.43 13pkA1 ILE 286 H -0.22 -0.05 0.23 -0.55 8.25 7.66 13pkA1 ILE 286 HA -0.14 0.17 0.59 -0.75 4.18 4.04 13pkA1 ILE 286 HB -0.14 -0.20 -0.00 -0.04 1.89 1.51 13pkA1 ILE 286 HG12 -0.05 0.05 -0.01 -0.04 1.49 1.44 13pkA1 ILE 286 HG13 -0.06 0.10 -0.04 -0.04 1.21 1.17 13pkA1 ILE 286 HG23 -0.08 0.01 -0.23 -0.04 0.93 0.59 13pkA1 ILE 286 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.72 13pkA1 ASP 287 H -0.28 -0.06 0.14 -0.55 8.40 7.66 13pkA1 ASP 287 HA -0.25 0.51 0.33 -0.75 4.63 4.46 13pkA1 ASP 287 HB2 -0.08 0.24 0.02 -0.04 2.71 2.85 13pkA1 ASP 287 HB3 -0.10 0.21 -0.22 -0.04 2.70 2.55 13pkA1 HIS 288 H -0.01 0.26 0.15 -0.55 8.41 8.27 13pkA1 HIS 288 HA 0.01 0.07 1.01 -0.75 4.63 4.97 13pkA1 HIS 288 HB2 0.02 -0.03 -0.15 -0.04 3.26 3.06 13pkA1 HIS 288 HB3 0.06 0.01 0.08 -0.04 3.20 3.31 13pkA1 HIS 288 HD2 0.01 0.11 -0.41 -0.04 6.97 6.64 13pkA1 HIS 288 HE1 0.11 -0.02 -0.12 -0.04 7.75 7.67 13pkA1 VAL 289 H 0.14 0.60 0.28 -0.55 8.24 8.71 13pkA1 VAL 289 HA 0.09 0.28 0.89 -0.75 4.13 4.64 13pkA1 VAL 289 HB 0.11 -0.19 0.11 -0.04 2.12 2.11 13pkA1 VAL 289 HG13 0.21 0.06 -0.07 -0.04 0.97 1.13 13pkA1 VAL 289 HG23 0.07 0.00 -0.25 -0.04 0.95 0.73 13pkA1 CYS 290 H 0.10 1.01 0.35 -0.55 8.50 9.41 13pkA1 CYS 290 HA -0.05 0.16 1.15 -0.75 4.58 5.09 13pkA1 CYS 290 HB2 0.14 -0.05 -0.15 -0.04 2.97 2.87 13pkA1 CYS 290 HB3 0.07 0.02 -0.15 -0.04 2.97 2.87 13pkA1 HIS 291 H 0.06 0.54 0.38 -0.55 8.41 8.84 13pkA1 HIS 291 HA 0.07 0.05 0.65 -0.75 4.63 4.65 13pkA1 HIS 291 HB2 0.09 0.09 -0.14 -0.04 3.26 3.26 13pkA1 HIS 291 HB3 -0.06 0.12 0.04 -0.04 3.20 3.27 13pkA1 HIS 291 HD2 0.05 0.02 0.22 -0.04 6.97 7.21 13pkA1 HIS 291 HE1 0.02 0.02 -0.03 -0.04 7.75 7.71 13pkA1 THR 292 H -1.17 0.17 0.20 -0.55 8.28 6.93 13pkA1 THR 292 HA -0.46 0.31 0.69 -0.75 4.39 4.17 13pkA1 THR 292 HB -0.32 0.06 0.14 -0.04 4.32 4.15 13pkA1 THR 292 HG23 -0.57 -0.01 0.00 -0.04 1.22 0.60 13pkA1 GLU 293 H -0.51 0.13 -0.11 -0.55 8.60 7.57 13pkA1 GLU 293 HA -0.01 0.20 0.69 -0.75 4.29 4.41 13pkA1 GLU 293 HB2 0.07 -0.01 -0.02 -0.04 2.09 2.09 13pkA1 GLU 293 HB3 -0.05 0.12 -0.16 -0.04 1.99 1.87 13pkA1 GLU 293 HG2 -0.13 -0.12 -0.05 -0.04 2.34 2.00 13pkA1 GLU 293 HG3 0.25 -0.01 -0.19 -0.04 2.34 2.35 13pkA1 PHE 294 H 0.21 0.19 0.04 -0.55 8.34 8.23 13pkA1 PHE 294 HA 0.02 0.08 0.46 -0.75 4.62 4.42 13pkA1 PHE 294 HB2 -0.01 0.03 0.14 -0.04 3.15 3.27 13pkA1 PHE 294 HB3 0.02 0.01 0.23 -0.04 3.06 3.28 13pkA1 PHE 294 HD2 -0.00 0.03 0.03 -0.04 7.28 7.30 13pkA1 PHE 294 HE2 0.01 -0.02 0.01 -0.04 7.38 7.33 13pkA1 PHE 294 HZ 0.02 -0.07 0.01 -0.04 7.32 7.24 13pkA1 LYS 295 H 0.21 0.75 0.07 -0.55 8.42 8.90 13pkA1 LYS 295 HA 0.12 0.07 0.65 -0.75 4.32 4.40 13pkA1 LYS 295 HB2 0.19 -0.03 -0.13 -0.04 1.87 1.86 13pkA1 LYS 295 HB3 0.07 0.10 -0.02 -0.04 1.79 1.91 13pkA1 LYS 295 HG2 0.12 0.06 0.02 -0.04 1.46 1.61 13pkA1 LYS 295 HG3 0.15 -0.11 -0.50 -0.04 1.46 0.95 13pkA1 LYS 295 HD2 0.10 -0.01 -0.09 -0.04 1.69 1.65 13pkA1 LYS 295 HD3 0.07 0.03 -0.03 -0.04 1.68 1.70 13pkA1 LYS 295 HE2 0.05 0.01 -0.03 -0.04 2.99 2.98 13pkA1 LYS 295 HE3 0.06 0.01 -0.02 -0.04 2.99 2.99 13pkA1 ALA 296 H 0.01 0.10 0.10 -0.55 8.40 8.06 13pkA1 ALA 296 HA -0.26 0.05 0.44 -0.75 4.34 3.82 13pkA1 ALA 296 HB3 -0.16 -0.00 0.05 -0.04 1.41 1.25 13pkA1 VAL 297 H -0.32 0.24 0.08 -0.55 8.24 7.68 13pkA1 VAL 297 HA -0.13 0.07 0.50 -0.75 4.13 3.81 13pkA1 VAL 297 HB -0.36 0.07 -0.17 -0.04 2.12 1.62 13pkA1 VAL 297 HG13 -0.30 -0.01 -0.12 -0.04 0.97 0.49 13pkA1 VAL 297 HG23 -0.08 0.10 -0.04 -0.04 0.95 0.89 13pkA1 ASP 298 H -0.08 0.12 0.08 -0.55 8.40 7.97 13pkA1 ASP 298 HA -0.08 -0.02 0.52 -0.75 4.63 4.30 13pkA1 ASP 298 HB2 -0.04 0.04 0.10 -0.04 2.71 2.77 13pkA1 ASP 298 HB3 -0.04 0.03 0.09 -0.04 2.70 2.74 13pkA1 SER 299 H -0.04 0.04 0.19 -0.55 8.46 8.10 13pkA1 SER 299 HA -0.00 0.02 0.44 -0.75 4.49 4.20 13pkA1 SER 299 HB2 -0.00 0.13 -0.04 -0.04 3.95 3.99 13pkA1 SER 299 HB3 0.01 0.02 0.11 -0.04 3.93 4.02 13pkA1 PRO 300 HA 0.09 0.09 0.64 -0.51 4.44 4.75 13pkA1 PRO 300 HB2 0.22 0.34 0.17 -0.04 2.28 2.97 13pkA1 PRO 300 HB3 0.12 -0.02 0.08 -0.04 2.02 2.16 13pkA1 PRO 300 HG2 0.14 -0.01 -0.08 -0.04 2.03 2.04 13pkA1 PRO 300 HG3 0.23 -0.03 -0.01 -0.04 2.03 2.18 13pkA1 PRO 300 HD2 0.01 -0.01 0.23 -0.04 3.68 3.87 13pkA1 PRO 300 HD3 -0.05 0.35 0.09 -0.04 3.65 4.00 13pkA1 LEU 301 H 0.20 0.29 0.26 -0.55 8.37 8.58 13pkA1 LEU 301 HA 0.07 0.10 0.44 -0.75 4.35 4.21 13pkA1 LEU 301 HB2 0.15 0.02 0.04 -0.04 1.64 1.81 13pkA1 LEU 301 HB3 0.17 -0.07 -0.01 -0.04 1.64 1.70 13pkA1 LEU 301 HG -0.03 -0.02 -0.48 -0.04 1.64 1.07 13pkA1 LEU 301 HD13 -0.03 0.01 -0.06 -0.04 0.93 0.81 13pkA1 LEU 301 HD23 -0.49 -0.02 -0.13 -0.04 0.89 0.22 13pkA1 ILE 302 H 0.03 0.23 0.21 -0.55 8.25 8.16 13pkA1 ILE 302 HA 0.05 0.29 1.24 -0.75 4.18 5.00 13pkA1 ILE 302 HB 0.04 -0.04 0.14 -0.04 1.89 1.98 13pkA1 ILE 302 HG12 0.01 -0.07 0.06 -0.04 1.49 1.45 13pkA1 ILE 302 HG13 0.01 0.01 0.01 -0.04 1.21 1.19 13pkA1 ILE 302 HG23 0.03 0.03 0.06 -0.04 0.93 1.02 13pkA1 ILE 302 HD13 -0.00 -0.02 0.01 -0.04 0.88 0.82 13pkA1 THR 303 H 0.04 0.30 0.17 -0.55 8.28 8.25 13pkA1 THR 303 HA -0.00 0.06 0.49 -0.75 4.39 4.19 13pkA1 THR 303 HB 0.04 -0.09 0.19 -0.04 4.32 4.42 13pkA1 THR 303 HG23 0.04 0.02 -0.03 -0.04 1.22 1.21 13pkA1 GLU 304 H 0.00 -0.00 0.26 -0.55 8.60 8.31 13pkA1 GLU 304 HA -0.02 0.15 0.83 -0.75 4.29 4.49 13pkA1 GLU 304 HB2 0.00 -0.05 0.11 -0.04 2.09 2.11 13pkA1 GLU 304 HB3 -0.00 0.03 0.06 -0.04 1.99 2.03 13pkA1 GLU 304 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 13pkA1 GLU 304 HG3 -0.00 0.01 0.03 -0.04 2.34 2.33 13pkA1 ASP 305 H 0.01 -0.12 0.20 -0.55 8.40 7.94 13pkA1 ASP 305 HA -0.01 0.29 0.91 -0.75 4.63 5.07 13pkA1 ASP 305 HB2 0.05 0.00 0.13 -0.04 2.71 2.85 13pkA1 ASP 305 HB3 0.08 -0.43 0.15 -0.04 2.70 2.46 13pkA1 GLN 306 H -0.05 0.13 0.17 -0.55 8.47 8.17 13pkA1 GLN 306 HA -0.16 0.09 0.15 -0.75 4.36 3.69 13pkA1 GLN 306 HB2 -0.91 -0.06 0.03 -0.04 2.15 1.16 13pkA1 GLN 306 HB3 -0.59 -0.02 0.00 -0.04 2.02 1.38 13pkA1 GLN 306 HG2 -0.46 0.04 0.03 -0.04 2.40 1.97 13pkA1 GLN 306 HG3 -0.26 0.09 0.05 -0.04 2.39 2.23 13pkA1 GLN 306 HE21 0.02 -0.01 0.03 -0.04 6.97 6.97 13pkA1 GLN 306 HE22 -0.13 0.03 0.00 -0.04 7.69 7.56 13pkA1 ASN 307 H 0.10 -0.10 -0.24 -0.55 8.53 7.75 13pkA1 ASN 307 HA 0.17 0.25 0.64 -0.75 4.76 5.07 13pkA1 ASN 307 HB2 0.10 -0.05 0.01 -0.04 2.88 2.90 13pkA1 ASN 307 HB3 0.10 0.02 -0.02 -0.04 2.79 2.85 13pkA1 ASN 307 HD21 0.27 0.12 0.02 -0.04 7.03 7.40 13pkA1 ASN 307 HD22 0.16 -0.06 0.06 -0.04 7.74 7.86 13pkA1 ILE 308 H 0.05 0.58 0.07 -0.55 8.25 8.40 13pkA1 ILE 308 HA -0.01 0.12 0.63 -0.75 4.18 4.16 13pkA1 ILE 308 HB -0.08 -0.09 -0.45 -0.04 1.89 1.23 13pkA1 ILE 308 HG12 -0.33 -0.12 -0.21 -0.04 1.49 0.79 13pkA1 ILE 308 HG13 -0.17 0.08 -0.51 -0.04 1.21 0.57 13pkA1 ILE 308 HG23 -0.09 0.01 -0.42 -0.04 0.93 0.39 13pkA1 ILE 308 HD13 -0.46 0.02 -0.01 -0.04 0.88 0.39 13pkA1 PRO 309 HA -0.01 0.05 0.41 -0.51 4.44 4.38 13pkA1 PRO 309 HB2 -0.20 -0.06 -0.02 -0.04 2.28 1.96 13pkA1 PRO 309 HB3 -0.08 0.06 0.03 -0.04 2.02 1.99 13pkA1 PRO 309 HG2 -0.36 0.05 -0.02 -0.04 2.03 1.66 13pkA1 PRO 309 HG3 -0.11 0.08 -0.02 -0.04 2.03 1.94 13pkA1 PRO 309 HD2 -0.17 0.06 0.04 -0.04 3.68 3.57 13pkA1 PRO 309 HD3 -0.06 0.26 0.07 -0.04 3.65 3.88 13pkA1 GLU 310 H 0.02 0.16 0.17 -0.55 8.60 8.40 13pkA1 GLU 310 HA 0.02 0.04 0.33 -0.75 4.29 3.92 13pkA1 GLU 310 HB2 0.02 0.04 -0.03 -0.04 2.09 2.08 13pkA1 GLU 310 HB3 0.01 0.05 0.11 -0.04 1.99 2.12 13pkA1 GLU 310 HG2 0.01 0.06 0.06 -0.04 2.34 2.44 13pkA1 GLU 310 HG3 0.02 -0.01 0.15 -0.04 2.34 2.46 13pkA1 GLY 311 H 0.12 0.00 -0.32 -0.55 8.43 7.69 13pkA1 GLY 311 HA2 -0.02 0.17 0.58 -0.51 4.01 4.24 13pkA1 GLY 311 HA3 0.01 -0.03 0.28 -0.51 4.01 3.76 13pkA1 HIS 312 H 0.18 0.61 -0.28 -0.55 8.41 8.37 13pkA1 HIS 312 HA -0.09 0.28 0.83 -0.75 4.63 4.90 13pkA1 HIS 312 HB2 -0.05 0.07 -0.12 -0.04 3.26 3.12 13pkA1 HIS 312 HB3 -0.06 -0.06 -0.15 -0.04 3.20 2.89 13pkA1 HIS 312 HD2 0.01 -0.04 -0.31 -0.04 6.97 6.59 13pkA1 HIS 312 HE1 -0.01 0.02 -0.11 -0.04 7.75 7.60 13pkA1 MET 313 H -0.02 0.61 0.26 -0.55 8.47 8.77 13pkA1 MET 313 HA -0.16 0.11 0.64 -0.75 4.52 4.37 13pkA1 MET 313 HB2 -0.10 -0.01 -0.11 -0.04 2.15 1.89 13pkA1 MET 313 HB3 -0.07 0.14 -0.31 -0.04 2.03 1.75 13pkA1 MET 313 HG2 -0.06 0.19 -0.14 -0.04 2.63 2.57 13pkA1 MET 313 HG3 -0.08 -0.10 -0.11 -0.04 2.56 2.22 13pkA1 MET 313 HE3 0.01 0.09 -0.06 -0.04 2.10 2.10 13pkA1 ALA 314 H -0.43 0.19 0.10 -0.55 8.40 7.72 13pkA1 ALA 314 HA -0.11 0.17 0.82 -0.75 4.34 4.47 13pkA1 ALA 314 HB3 -0.35 0.01 0.08 -0.04 1.41 1.11 13pkA1 LEU 315 H -0.15 0.80 0.48 -0.55 8.37 8.95 13pkA1 LEU 315 HA -0.13 0.15 0.94 -0.75 4.35 4.55 13pkA1 LEU 315 HB2 -1.12 0.07 -0.02 -0.04 1.64 0.54 13pkA1 LEU 315 HB3 -0.82 -0.13 0.13 -0.04 1.64 0.77 13pkA1 LEU 315 HG -0.34 0.12 -0.42 -0.04 1.64 0.96 13pkA1 LEU 315 HD13 -0.63 -0.01 -0.10 -0.04 0.93 0.15 13pkA1 LEU 315 HD23 -0.35 0.01 -0.04 -0.04 0.89 0.46 13pkA1 ASP 316 H 0.04 0.42 0.33 -0.55 8.40 8.65 13pkA1 ASP 316 HA 0.10 0.05 0.59 -0.75 4.63 4.61 13pkA1 ASP 316 HB2 0.17 0.05 -0.09 -0.04 2.71 2.80 13pkA1 ASP 316 HB3 0.13 0.07 -0.02 -0.04 2.70 2.84 13pkA1 ILE 317 H 0.05 0.05 0.11 -0.55 8.25 7.91 13pkA1 ILE 317 HA 0.04 0.18 0.76 -0.75 4.18 4.40 13pkA1 ILE 317 HB -0.23 0.03 0.10 -0.04 1.89 1.75 13pkA1 ILE 317 HG12 -0.02 -0.15 0.07 -0.04 1.49 1.36 13pkA1 ILE 317 HG13 -0.07 -0.00 -0.07 -0.04 1.21 1.03 13pkA1 ILE 317 HG23 -0.02 0.06 0.13 -0.04 0.93 1.05 13pkA1 ILE 317 HD13 -0.20 0.03 -0.12 -0.04 0.88 0.54 13pkA1 GLY 318 H -0.11 0.47 0.05 -0.55 8.43 8.29 13pkA1 GLY 318 HA2 -0.01 0.21 0.34 -0.51 4.01 4.04 13pkA1 GLY 318 HA3 -0.06 0.05 -0.02 -0.51 4.01 3.47 13pkA1 PRO 319 HA -0.05 0.07 0.31 -0.51 4.44 4.26 13pkA1 PRO 319 HB2 -0.03 0.10 -0.02 -0.04 2.28 2.29 13pkA1 PRO 319 HB3 -0.02 0.07 0.09 -0.04 2.02 2.12 13pkA1 PRO 319 HG2 -0.03 -0.01 0.09 -0.04 2.03 2.04 13pkA1 PRO 319 HG3 -0.01 0.14 0.07 -0.04 2.03 2.19 13pkA1 PRO 319 HD2 -0.02 0.15 0.14 -0.04 3.68 3.90 13pkA1 PRO 319 HD3 -0.01 0.19 0.14 -0.04 3.65 3.93 13pkA1 LYS 320 H -0.07 0.17 -0.18 -0.55 8.42 7.80 13pkA1 LYS 320 HA -0.06 0.15 0.39 -0.75 4.32 4.05 13pkA1 LYS 320 HB2 -0.08 -0.04 0.00 -0.04 1.87 1.71 13pkA1 LYS 320 HB3 -0.06 0.07 -0.01 -0.04 1.79 1.75 13pkA1 LYS 320 HG2 -0.04 0.04 0.01 -0.04 1.46 1.44 13pkA1 LYS 320 HG3 -0.04 -0.05 0.01 -0.04 1.46 1.34 13pkA1 LYS 320 HD2 -0.04 0.03 -0.00 -0.04 1.69 1.64 13pkA1 LYS 320 HD3 -0.03 0.02 0.01 -0.04 1.68 1.64 13pkA1 LYS 320 HE2 -0.04 -0.04 0.03 -0.04 2.99 2.90 13pkA1 LYS 320 HE3 -0.06 -0.02 -0.07 -0.04 2.99 2.81 13pkA1 THR 321 H -0.15 0.10 -0.35 -0.55 8.28 7.32 13pkA1 THR 321 HA -0.25 0.13 0.40 -0.75 4.39 3.92 13pkA1 THR 321 HB -0.31 0.13 0.10 -0.04 4.32 4.20 13pkA1 THR 321 HG23 -0.79 0.06 -0.01 -0.04 1.22 0.44 13pkA1 ILE 322 H -0.17 0.48 -0.17 -0.55 8.25 7.85 13pkA1 ILE 322 HA -0.17 -0.02 0.29 -0.75 4.18 3.52 13pkA1 ILE 322 HB -0.07 0.11 0.04 -0.04 1.89 1.93 13pkA1 ILE 322 HG12 -0.08 -0.07 -0.06 -0.04 1.49 1.23 13pkA1 ILE 322 HG13 -0.11 0.08 -0.23 -0.04 1.21 0.90 13pkA1 ILE 322 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.66 13pkA1 ILE 322 HD13 -0.02 -0.02 -0.30 -0.04 0.88 0.50 13pkA1 GLU 323 H -0.08 0.42 -0.38 -0.55 8.60 8.01 13pkA1 GLU 323 HA -0.03 0.04 0.35 -0.75 4.29 3.89 13pkA1 GLU 323 HB2 -0.04 0.14 0.17 -0.04 2.09 2.32 13pkA1 GLU 323 HB3 -0.03 0.01 -0.03 -0.04 1.99 1.90 13pkA1 GLU 323 HG2 -0.03 -0.02 -0.01 -0.04 2.34 2.25 13pkA1 GLU 323 HG3 -0.04 0.13 0.03 -0.04 2.34 2.42 13pkA1 LYS 324 H -0.05 0.45 -0.03 -0.55 8.42 8.24 13pkA1 LYS 324 HA 0.01 0.06 0.41 -0.75 4.32 4.05 13pkA1 LYS 324 HB2 0.01 0.02 0.12 -0.04 1.87 1.97 13pkA1 LYS 324 HB3 0.06 -0.00 0.14 -0.04 1.79 1.95 13pkA1 LYS 324 HG2 0.08 0.01 -0.03 -0.04 1.46 1.48 13pkA1 LYS 324 HG3 0.11 -0.01 -0.20 -0.04 1.46 1.32 13pkA1 LYS 324 HD2 0.02 -0.02 0.07 -0.04 1.69 1.71 13pkA1 LYS 324 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 13pkA1 LYS 324 HE2 0.03 0.02 -0.02 -0.04 2.99 2.98 13pkA1 LYS 324 HE3 0.05 0.02 -0.04 -0.04 2.99 2.98 13pkA1 TYR 325 H 0.11 0.64 -0.12 -0.55 8.29 8.37 13pkA1 TYR 325 HA -0.10 0.02 0.28 -0.75 4.56 4.01 13pkA1 TYR 325 HB2 -0.10 0.05 0.06 -0.04 3.06 3.03 13pkA1 TYR 325 HB3 -0.14 -0.04 -0.11 -0.04 2.98 2.64 13pkA1 TYR 325 HD2 -0.09 -0.07 -0.14 -0.04 7.15 6.80 13pkA1 TYR 325 HE2 -0.05 0.00 -0.31 -0.04 6.85 6.45 13pkA1 VAL 326 H 0.02 0.63 -0.16 -0.55 8.24 8.18 13pkA1 VAL 326 HA -0.05 -0.01 0.33 -0.75 4.13 3.64 13pkA1 VAL 326 HB -0.03 0.09 0.13 -0.04 2.12 2.28 13pkA1 VAL 326 HG13 -0.03 -0.01 -0.11 -0.04 0.97 0.78 13pkA1 VAL 326 HG23 -0.04 -0.00 -0.06 -0.04 0.95 0.80 13pkA1 GLN 327 H -0.02 0.60 -0.22 -0.55 8.47 8.28 13pkA1 GLN 327 HA -0.05 0.01 0.31 -0.75 4.36 3.87 13pkA1 GLN 327 HB2 -0.03 -0.01 0.11 -0.04 2.15 2.18 13pkA1 GLN 327 HB3 -0.02 0.10 0.24 -0.04 2.02 2.30 13pkA1 GLN 327 HG2 -0.05 0.02 -0.23 -0.04 2.40 2.10 13pkA1 GLN 327 HG3 -0.03 -0.04 -0.01 -0.04 2.39 2.26 13pkA1 GLN 327 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.84 13pkA1 GLN 327 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.57 13pkA1 THR 328 H -0.07 0.70 -0.02 -0.55 8.28 8.34 13pkA1 THR 328 HA -0.23 0.05 0.37 -0.75 4.39 3.83 13pkA1 THR 328 HB -0.29 -0.01 0.04 -0.04 4.32 4.01 13pkA1 THR 328 HG23 -0.08 0.01 0.01 -0.04 1.22 1.12 13pkA1 ILE 329 H -0.14 0.53 -0.27 -0.55 8.25 7.82 13pkA1 ILE 329 HA -0.17 -0.02 0.29 -0.75 4.18 3.52 13pkA1 ILE 329 HB -0.10 0.12 0.09 -0.04 1.89 1.95 13pkA1 ILE 329 HG12 -0.15 -0.04 -0.07 -0.04 1.49 1.19 13pkA1 ILE 329 HG13 -0.16 0.12 -0.02 -0.04 1.21 1.11 13pkA1 ILE 329 HG23 -0.08 -0.01 -0.27 -0.04 0.93 0.53 13pkA1 ILE 329 HD13 -0.19 -0.05 -0.12 -0.04 0.88 0.47 13pkA1 GLY 330 H -0.11 0.41 -0.37 -0.55 8.43 7.81 13pkA1 GLY 330 HA2 -0.10 0.02 0.39 -0.51 4.01 3.82 13pkA1 GLY 330 HA3 -0.10 -0.02 0.30 -0.51 4.01 3.68 13pkA1 LYS 331 H -0.17 0.29 -0.44 -0.55 8.42 7.55 13pkA1 LYS 331 HA -0.08 0.06 0.58 -0.75 4.32 4.13 13pkA1 LYS 331 HB2 -0.26 0.10 0.10 -0.04 1.87 1.76 13pkA1 LYS 331 HB3 -0.04 -0.08 0.14 -0.04 1.79 1.77 13pkA1 LYS 331 HG2 -0.05 -0.03 -0.03 -0.04 1.46 1.30 13pkA1 LYS 331 HG3 -0.11 0.16 -0.02 -0.04 1.46 1.44 13pkA1 LYS 331 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 13pkA1 LYS 331 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.48 13pkA1 LYS 331 HE2 -0.16 -0.07 -0.05 -0.04 2.99 2.67 13pkA1 LYS 331 HE3 -0.21 0.06 0.00 -0.04 2.99 2.80 13pkA1 CYS 332 H -0.12 0.35 -0.48 -0.55 8.50 7.71 13pkA1 CYS 332 HA -0.01 0.14 0.89 -0.75 4.58 4.85 13pkA1 CYS 332 HB2 -0.07 0.06 -0.01 -0.04 2.97 2.91 13pkA1 CYS 332 HB3 -0.01 0.10 0.12 -0.04 2.97 3.14 13pkA1 LYS 333 H 0.02 0.61 0.18 -0.55 8.42 8.68 13pkA1 LYS 333 HA 0.01 0.13 0.80 -0.75 4.32 4.50 13pkA1 LYS 333 HB2 0.02 0.18 -0.53 -0.04 1.87 1.50 13pkA1 LYS 333 HB3 0.02 -0.10 -0.02 -0.04 1.79 1.65 13pkA1 LYS 333 HG2 0.01 -0.04 0.01 -0.04 1.46 1.41 13pkA1 LYS 333 HG3 0.00 0.04 -0.26 -0.04 1.46 1.19 13pkA1 LYS 333 HD2 0.01 -0.12 0.01 -0.04 1.69 1.55 13pkA1 LYS 333 HD3 0.01 0.22 0.14 -0.04 1.68 2.01 13pkA1 LYS 333 HE2 0.02 -0.07 0.03 -0.04 2.99 2.92 13pkA1 LYS 333 HE3 0.01 -0.08 0.05 -0.04 2.99 2.93 13pkA1 SER 334 H 0.03 0.32 0.36 -0.55 8.46 8.62 13pkA1 SER 334 HA 0.05 0.17 1.04 -0.75 4.49 5.00 13pkA1 SER 334 HB2 0.05 -0.05 0.18 -0.04 3.95 4.08 13pkA1 SER 334 HB3 0.07 -0.11 0.03 -0.04 3.93 3.88 13pkA1 ALA 335 H 0.07 0.74 0.34 -0.55 8.40 9.00 13pkA1 ALA 335 HA 0.05 0.26 0.97 -0.75 4.34 4.87 13pkA1 ALA 335 HB3 0.02 -0.02 -0.07 -0.04 1.41 1.30 13pkA1 ILE 336 H 0.10 0.70 0.35 -0.55 8.25 8.85 13pkA1 ILE 336 HA 0.18 0.19 1.05 -0.75 4.18 4.85 13pkA1 ILE 336 HB 0.14 -0.02 0.13 -0.04 1.89 2.10 13pkA1 ILE 336 HG12 0.21 0.01 -0.08 -0.04 1.49 1.59 13pkA1 ILE 336 HG13 0.14 -0.01 -0.36 -0.04 1.21 0.95 13pkA1 ILE 336 HG23 0.22 -0.02 -0.16 -0.04 0.93 0.93 13pkA1 ILE 336 HD13 0.21 0.02 -0.11 -0.04 0.88 0.96 13pkA1 TRP 337 H 0.29 0.86 0.39 -0.55 7.97 8.97 13pkA1 TRP 337 HA 0.02 0.38 1.20 -0.75 4.62 5.46 13pkA1 TRP 337 HB2 0.00 0.04 -0.09 -0.04 3.23 3.15 13pkA1 TRP 337 HB3 0.01 -0.00 0.12 -0.04 3.23 3.31 13pkA1 TRP 337 HD1 0.00 0.26 -0.14 -0.04 7.22 7.31 13pkA1 TRP 337 HE1 -0.00 0.37 -0.25 -0.04 10.20 10.27 13pkA1 TRP 337 HE3 -0.02 0.10 -0.15 -0.04 7.59 7.48 13pkA1 TRP 337 HZ2 -0.08 -0.28 -0.04 -0.04 7.44 7.00 13pkA1 TRP 337 HZ3 -0.03 0.01 -0.11 -0.04 7.13 6.96 13pkA1 TRP 337 HH2 -0.11 0.01 -0.05 -0.04 7.19 7.00 13pkA1 ASN 338 H 0.35 0.79 0.32 -0.55 8.53 9.44 13pkA1 ASN 338 HA -0.37 0.09 0.89 -0.75 4.76 4.62 13pkA1 ASN 338 HB2 -0.02 0.09 -0.14 -0.04 2.88 2.77 13pkA1 ASN 338 HB3 0.03 0.09 0.02 -0.04 2.79 2.89 13pkA1 ASN 338 HD21 -0.08 -0.28 -0.04 -0.04 7.03 6.59 13pkA1 ASN 338 HD22 -0.16 0.61 0.08 -0.04 7.74 8.24 13pkA1 GLY 339 H -0.48 0.12 0.03 -0.55 8.43 7.56 13pkA1 GLY 339 HA2 -0.08 -0.08 0.29 -0.51 4.01 3.63 13pkA1 GLY 339 HA3 0.04 0.22 0.31 -0.51 4.01 4.07 13pkA1 PRO 340 HA 0.32 0.12 0.45 -0.51 4.44 4.82 13pkA1 PRO 340 HB2 0.21 0.14 0.17 -0.04 2.28 2.76 13pkA1 PRO 340 HB3 0.07 0.03 0.19 -0.04 2.02 2.27 13pkA1 PRO 340 HG2 0.16 0.04 0.05 -0.04 2.03 2.24 13pkA1 PRO 340 HG3 -0.38 0.11 -0.05 -0.04 2.03 1.67 13pkA1 PRO 340 HD2 0.06 0.04 0.22 -0.04 3.68 3.96 13pkA1 PRO 340 HD3 -0.14 0.01 0.14 -0.04 3.65 3.62 13pkA1 MET 341 H 0.26 0.14 0.16 -0.55 8.47 8.48 13pkA1 MET 341 HA 0.18 0.10 0.57 -0.75 4.52 4.61 13pkA1 MET 341 HB2 0.08 -0.14 -0.18 -0.04 2.15 1.87 13pkA1 MET 341 HB3 0.07 -0.01 0.07 -0.04 2.03 2.12 13pkA1 MET 341 HG2 0.15 0.00 -0.09 -0.04 2.63 2.66 13pkA1 MET 341 HG3 -0.04 0.16 -0.18 -0.04 2.56 2.46 13pkA1 MET 341 HE3 0.28 0.03 -0.38 -0.04 2.10 1.99 13pkA1 GLY 342 H 0.17 0.10 -0.09 -0.55 8.43 8.06 13pkA1 GLY 342 HA2 0.13 0.13 0.46 -0.51 4.01 4.22 13pkA1 GLY 342 HA3 0.12 0.13 0.53 -0.51 4.01 4.28 13pkA1 VAL 343 H 0.06 0.77 0.33 -0.55 8.24 8.85 13pkA1 VAL 343 HA 0.10 0.01 0.65 -0.75 4.13 4.13 13pkA1 VAL 343 HB -0.04 0.06 0.25 -0.04 2.12 2.35 13pkA1 VAL 343 HG13 -0.13 -0.03 0.04 -0.04 0.97 0.80 13pkA1 VAL 343 HG23 -0.14 0.04 0.08 -0.04 0.95 0.88 13pkA1 PHE 344 H 0.35 0.38 -0.01 -0.55 8.34 8.51 13pkA1 PHE 344 HA -0.09 0.10 0.04 -0.75 4.62 3.91 13pkA1 PHE 344 HB2 -0.45 0.07 0.08 -0.04 3.15 2.81 13pkA1 PHE 344 HB3 -0.14 -0.12 0.12 -0.04 3.06 2.88 13pkA1 PHE 344 HD2 -0.08 0.06 -0.02 -0.04 7.28 7.20 13pkA1 PHE 344 HE2 0.01 -0.01 -0.08 -0.04 7.38 7.25 13pkA1 PHE 344 HZ -0.01 -0.02 0.01 -0.04 7.32 7.26 13pkA1 GLU 345 H -0.56 -0.02 -0.51 -0.55 8.60 6.96 13pkA1 GLU 345 HA -0.48 0.10 0.39 -0.75 4.29 3.54 13pkA1 GLU 345 HB2 -0.21 -0.02 -0.03 -0.04 2.09 1.78 13pkA1 GLU 345 HB3 -0.20 0.05 0.01 -0.04 1.99 1.81 13pkA1 GLU 345 HG2 -0.29 0.03 -0.01 -0.04 2.34 2.03 13pkA1 GLU 345 HG3 -1.04 0.03 -0.04 -0.04 2.34 1.25 13pkA1 MET 346 H -0.09 0.55 -0.27 -0.55 8.47 8.11 13pkA1 MET 346 HA -0.09 0.15 0.82 -0.75 4.52 4.64 13pkA1 MET 346 HB2 0.00 0.05 0.07 -0.04 2.15 2.23 13pkA1 MET 346 HB3 -0.25 -0.06 -0.02 -0.04 2.03 1.66 13pkA1 MET 346 HG2 -0.04 0.07 -0.09 -0.04 2.63 2.53 13pkA1 MET 346 HG3 -0.03 -0.06 -0.16 -0.04 2.56 2.26 13pkA1 MET 346 HE3 -0.17 0.03 -0.14 -0.04 2.10 1.78 13pkA1 VAL 347 H -0.09 0.18 0.08 -0.55 8.24 7.86 13pkA1 VAL 347 HA 0.01 0.10 0.24 -0.75 4.13 3.72 13pkA1 VAL 347 HB -0.08 -0.01 0.11 -0.04 2.12 2.09 13pkA1 VAL 347 HG13 -0.02 0.01 -0.14 -0.04 0.97 0.77 13pkA1 VAL 347 HG23 0.00 0.03 0.05 -0.04 0.95 0.99 13pkA1 PRO 348 HA -0.14 0.09 0.43 -0.51 4.44 4.31 13pkA1 PRO 348 HB2 -0.47 0.09 0.06 -0.04 2.28 1.91 13pkA1 PRO 348 HB3 -0.26 0.05 0.10 -0.04 2.02 1.87 13pkA1 PRO 348 HG2 -1.53 0.05 -0.07 -0.04 2.03 0.44 13pkA1 PRO 348 HG3 -0.54 -0.22 0.01 -0.04 2.03 1.24 13pkA1 PRO 348 HD2 -0.33 -0.05 -0.22 -0.04 3.68 3.04 13pkA1 PRO 348 HD3 -0.24 0.14 0.01 -0.04 3.65 3.52 13pkA1 TYR 349 H -0.31 0.50 -0.51 -0.55 8.29 7.42 13pkA1 TYR 349 HA -0.01 0.14 0.72 -0.75 4.56 4.66 13pkA1 TYR 349 HB2 -0.08 0.28 0.02 -0.04 3.06 3.25 13pkA1 TYR 349 HB3 -0.04 -0.02 0.02 -0.04 2.98 2.91 13pkA1 TYR 349 HD2 -0.12 0.06 -0.22 -0.04 7.15 6.82 13pkA1 TYR 349 HE2 -0.12 0.04 -0.28 -0.04 6.85 6.45 13pkA1 SER 350 H 0.03 0.49 -0.23 -0.55 8.46 8.20 13pkA1 SER 350 HA 0.03 0.00 0.76 -0.75 4.49 4.52 13pkA1 SER 350 HB2 -0.18 -0.09 0.07 -0.04 3.95 3.71 13pkA1 SER 350 HB3 0.03 0.24 -0.10 -0.04 3.93 4.06 13pkA1 LYS 351 H 0.07 0.23 -0.11 -0.55 8.42 8.05 13pkA1 LYS 351 HA 0.13 0.12 0.31 -0.75 4.32 4.13 13pkA1 LYS 351 HB2 0.05 0.01 0.04 -0.04 1.87 1.93 13pkA1 LYS 351 HB3 0.04 0.04 -0.06 -0.04 1.79 1.77 13pkA1 LYS 351 HG2 0.06 0.04 0.01 -0.04 1.46 1.53 13pkA1 LYS 351 HG3 0.06 0.01 0.04 -0.04 1.46 1.53 13pkA1 LYS 351 HD2 0.03 0.04 0.02 -0.04 1.69 1.74 13pkA1 LYS 351 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.64 13pkA1 LYS 351 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 13pkA1 LYS 351 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 13pkA1 GLY 352 H 0.04 0.14 -0.25 -0.55 8.43 7.81 13pkA1 GLY 352 HA2 -0.02 0.15 0.32 -0.51 4.01 3.95 13pkA1 GLY 352 HA3 0.00 -0.02 0.24 -0.51 4.01 3.73 13pkA1 THR 353 H 0.01 0.15 -0.23 -0.55 8.28 7.65 13pkA1 THR 353 HA 0.09 -0.02 0.43 -0.75 4.39 4.14 13pkA1 THR 353 HB -0.27 0.24 0.15 -0.04 4.32 4.39 13pkA1 THR 353 HG23 -0.07 0.02 -0.09 -0.04 1.22 1.04 13pkA1 PHE 354 H -0.01 0.54 -0.10 -0.55 8.34 8.22 13pkA1 PHE 354 HA 0.06 0.04 0.50 -0.75 4.62 4.46 13pkA1 PHE 354 HB2 0.04 0.08 0.06 -0.04 3.15 3.29 13pkA1 PHE 354 HB3 0.03 0.05 0.02 -0.04 3.06 3.11 13pkA1 PHE 354 HD2 0.07 -0.02 -0.09 -0.04 7.28 7.20 13pkA1 PHE 354 HE2 0.08 0.14 0.01 -0.04 7.38 7.57 13pkA1 PHE 354 HZ 0.18 0.01 -0.05 -0.04 7.32 7.42 13pkA1 ALA 355 H 0.07 0.38 -0.34 -0.55 8.40 7.96 13pkA1 ALA 355 HA 0.02 0.07 0.40 -0.75 4.34 4.08 13pkA1 ALA 355 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 13pkA1 ILE 356 H -0.16 0.44 -0.08 -0.55 8.25 7.90 13pkA1 ILE 356 HA -0.25 0.10 0.37 -0.75 4.18 3.65 13pkA1 ILE 356 HB -0.97 0.00 0.08 -0.04 1.89 0.97 13pkA1 ILE 356 HG12 -0.20 0.26 0.09 -0.04 1.49 1.60 13pkA1 ILE 356 HG13 -0.33 -0.09 -0.07 -0.04 1.21 0.68 13pkA1 ILE 356 HG23 -1.08 0.01 -0.17 -0.04 0.93 -0.35 13pkA1 ILE 356 HD13 -0.09 0.01 -0.14 -0.04 0.88 0.62 13pkA1 ALA 357 H -0.17 0.43 -0.22 -0.55 8.40 7.89 13pkA1 ALA 357 HA 0.09 0.01 0.24 -0.75 4.34 3.94 13pkA1 ALA 357 HB3 0.30 0.01 0.04 -0.04 1.41 1.71 13pkA1 LYS 358 H 0.03 0.56 -0.25 -0.55 8.42 8.20 13pkA1 LYS 358 HA 0.01 -0.01 0.28 -0.75 4.32 3.85 13pkA1 LYS 358 HB2 0.02 0.02 0.12 -0.04 1.87 1.98 13pkA1 LYS 358 HB3 0.00 0.11 0.18 -0.04 1.79 2.04 13pkA1 LYS 358 HG2 -0.00 0.02 -0.17 -0.04 1.46 1.27 13pkA1 LYS 358 HG3 -0.00 -0.03 -0.03 -0.04 1.46 1.35 13pkA1 LYS 358 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 13pkA1 LYS 358 HD3 -0.00 -0.02 -0.03 -0.04 1.68 1.59 13pkA1 LYS 358 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.91 13pkA1 LYS 358 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 13pkA1 ALA 359 H -0.05 0.52 -0.19 -0.55 8.40 8.14 13pkA1 ALA 359 HA -0.01 0.02 0.37 -0.75 4.34 3.97 13pkA1 ALA 359 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 13pkA1 MET 360 H -0.06 0.58 -0.19 -0.55 8.47 8.26 13pkA1 MET 360 HA 0.00 0.10 0.41 -0.75 4.52 4.29 13pkA1 MET 360 HB2 0.02 0.04 0.06 -0.04 2.15 2.24 13pkA1 MET 360 HB3 0.06 -0.05 -0.11 -0.04 2.03 1.89 13pkA1 MET 360 HG2 -0.02 0.06 -0.10 -0.04 2.63 2.53 13pkA1 MET 360 HG3 -0.13 0.06 -0.07 -0.04 2.56 2.37 13pkA1 MET 360 HE3 0.17 0.01 -0.21 -0.04 2.10 2.03 13pkA1 GLY 361 H 0.03 0.67 -0.07 -0.55 8.43 8.51 13pkA1 GLY 361 HA2 0.05 0.12 0.20 -0.51 4.01 3.86 13pkA1 GLY 361 HA3 0.03 -0.03 0.25 -0.51 4.01 3.75 13pkA1 ARG 362 H 0.03 0.61 -0.19 -0.55 8.46 8.36 13pkA1 ARG 362 HA 0.10 -0.01 0.38 -0.75 4.34 4.05 13pkA1 ARG 362 HB2 0.03 0.01 0.08 -0.04 1.90 1.98 13pkA1 ARG 362 HB3 0.05 0.07 0.10 -0.04 1.80 1.98 13pkA1 ARG 362 HG2 0.11 -0.01 -0.15 -0.04 1.67 1.58 13pkA1 ARG 362 HG3 0.06 -0.06 -0.02 -0.04 1.67 1.61 13pkA1 ARG 362 HD2 0.04 -0.06 -0.08 -0.04 3.22 3.08 13pkA1 ARG 362 HD3 0.07 0.07 -0.11 -0.04 3.22 3.21 13pkA1 GLY 363 H 0.06 0.62 -0.18 -0.55 8.43 8.39 13pkA1 GLY 363 HA2 0.20 0.01 0.34 -0.51 4.01 4.05 13pkA1 GLY 363 HA3 0.07 0.12 0.27 -0.51 4.01 3.96 13pkA1 THR 364 H 0.07 0.55 -0.23 -0.55 8.28 8.12 13pkA1 THR 364 HA 0.06 0.11 0.43 -0.75 4.39 4.23 13pkA1 THR 364 HB 0.07 0.21 0.28 -0.04 4.32 4.84 13pkA1 THR 364 HG23 0.06 -0.03 -0.10 -0.04 1.22 1.10 13pkA1 HIS 365 H 0.14 0.57 0.01 -0.55 8.41 8.59 13pkA1 HIS 365 HA -0.01 0.01 0.35 -0.75 4.63 4.23 13pkA1 HIS 365 HB2 -0.01 0.02 0.17 -0.04 3.26 3.40 13pkA1 HIS 365 HB3 -0.01 0.02 0.20 -0.04 3.20 3.36 13pkA1 HIS 365 HD2 -0.02 0.01 0.06 -0.04 6.97 6.98 13pkA1 HIS 365 HE1 -0.03 -0.06 -0.04 -0.04 7.75 7.58 13pkA1 GLU 366 H -0.02 0.74 -0.14 -0.55 8.60 8.64 13pkA1 GLU 366 HA -0.42 0.15 1.02 -0.75 4.29 4.29 13pkA1 GLU 366 HB2 -0.21 0.10 0.01 -0.04 2.09 1.95 13pkA1 GLU 366 HB3 -0.52 -0.08 0.11 -0.04 1.99 1.46 13pkA1 GLU 366 HG2 -0.05 -0.04 -0.04 -0.04 2.34 2.17 13pkA1 GLU 366 HG3 0.16 -0.02 -0.07 -0.04 2.34 2.37 13pkA1 HIS 367 H -0.04 0.39 -0.04 -0.55 8.41 8.17 13pkA1 HIS 367 HA -0.03 0.08 0.65 -0.75 4.63 4.58 13pkA1 HIS 367 HB2 -0.01 0.07 0.09 -0.04 3.26 3.36 13pkA1 HIS 367 HB3 -0.02 -0.03 0.21 -0.04 3.20 3.32 13pkA1 HIS 367 HD2 -0.02 -0.06 0.07 -0.04 6.97 6.92 13pkA1 HIS 367 HE1 -0.00 -0.10 -0.09 -0.04 7.75 7.52 13pkA1 GLY 368 H -0.01 0.48 0.21 -0.55 8.43 8.56 13pkA1 GLY 368 HA2 0.02 0.02 0.37 -0.51 4.01 3.91 13pkA1 GLY 368 HA3 0.02 0.00 0.41 -0.51 4.01 3.93 13pkA1 LEU 369 H 0.07 0.23 -0.47 -0.55 8.37 7.65 13pkA1 LEU 369 HA 0.04 0.18 0.28 -0.75 4.35 4.10 13pkA1 LEU 369 HB2 0.06 0.09 -0.22 -0.04 1.64 1.52 13pkA1 LEU 369 HB3 0.05 -0.17 -0.39 -0.04 1.64 1.10 13pkA1 LEU 369 HG 0.00 0.16 -0.22 -0.04 1.64 1.55 13pkA1 LEU 369 HD13 0.02 -0.06 -0.17 -0.04 0.93 0.68 13pkA1 LEU 369 HD23 0.03 0.01 -0.63 -0.04 0.89 0.26 13pkA1 MET 370 H 0.05 0.70 0.39 -0.55 8.47 9.06 13pkA1 MET 370 HA 0.08 0.05 0.85 -0.75 4.52 4.74 13pkA1 MET 370 HB2 0.05 0.14 0.26 -0.04 2.15 2.55 13pkA1 MET 370 HB3 0.06 -0.03 0.36 -0.04 2.03 2.38 13pkA1 MET 370 HG2 0.15 -0.05 0.08 -0.04 2.63 2.77 13pkA1 MET 370 HG3 0.06 0.02 0.05 -0.04 2.56 2.66 13pkA1 MET 370 HE3 0.06 0.03 0.01 -0.04 2.10 2.16 13pkA1 SER 371 H 0.08 0.17 0.22 -0.55 8.46 8.38 13pkA1 SER 371 HA 0.09 0.38 1.17 -0.75 4.49 5.38 13pkA1 SER 371 HB2 0.08 -0.09 -0.08 -0.04 3.95 3.82 13pkA1 SER 371 HB3 0.06 0.12 -0.12 -0.04 3.93 3.95 13pkA1 ILE 372 H 0.12 0.63 0.36 -0.55 8.25 8.81 13pkA1 ILE 372 HA -0.01 0.32 1.04 -0.75 4.18 4.77 13pkA1 ILE 372 HB 0.18 -0.02 0.18 -0.04 1.89 2.19 13pkA1 ILE 372 HG12 -0.10 0.02 -0.19 -0.04 1.49 1.17 13pkA1 ILE 372 HG13 0.12 0.03 -0.44 -0.04 1.21 0.88 13pkA1 ILE 372 HG23 0.12 -0.04 -0.19 -0.04 0.93 0.78 13pkA1 ILE 372 HD13 0.09 0.01 -0.13 -0.04 0.88 0.80 13pkA1 ILE 373 H -0.03 0.54 0.37 -0.55 8.25 8.58 13pkA1 ILE 373 HA 0.05 0.27 0.99 -0.75 4.18 4.74 13pkA1 ILE 373 HB -0.10 -0.03 0.14 -0.04 1.89 1.86 13pkA1 ILE 373 HG12 0.40 0.06 -0.16 -0.04 1.49 1.74 13pkA1 ILE 373 HG13 0.12 0.09 -0.16 -0.04 1.21 1.22 13pkA1 ILE 373 HG23 -0.44 -0.03 -0.20 -0.04 0.93 0.23 13pkA1 ILE 373 HD13 0.29 -0.02 -0.12 -0.04 0.88 0.99 13pkA1 GLY 374 H -0.19 0.51 0.38 -0.55 8.43 8.59 13pkA1 GLY 374 HA2 -0.02 0.30 0.94 -0.51 4.01 4.73 13pkA1 GLY 374 HA3 0.03 0.20 0.40 -0.51 4.01 4.13 13pkA1 GLY 375 H 0.01 0.30 -0.40 -0.55 8.43 7.80 13pkA1 GLY 375 HA2 -0.02 -0.08 0.24 -0.51 4.01 3.65 13pkA1 GLY 375 HA3 -0.10 0.11 0.85 -0.51 4.01 4.36 13pkA1 GLY 376 H 0.01 0.15 0.16 -0.55 8.43 8.20 13pkA1 GLY 376 HA2 0.05 0.15 0.46 -0.51 4.01 4.16 13pkA1 GLY 376 HA3 0.04 0.15 0.39 -0.51 4.01 4.08 13pkA1 ASP 377 H 0.01 0.08 0.05 -0.55 8.40 7.99 13pkA1 ASP 377 HA 0.13 0.15 0.45 -0.75 4.63 4.61 13pkA1 ASP 377 HB2 0.05 -0.04 0.12 -0.04 2.71 2.80 13pkA1 ASP 377 HB3 0.35 0.06 0.08 -0.04 2.70 3.15 13pkA1 SER 378 H -0.19 0.01 -0.34 -0.55 8.46 7.39 13pkA1 SER 378 HA -0.60 0.02 0.27 -0.75 4.49 3.42 13pkA1 SER 378 HB2 -0.36 0.16 -0.24 -0.04 3.95 3.46 13pkA1 SER 378 HB3 -0.78 0.09 -0.15 -0.04 3.93 3.05 13pkA1 ALA 379 H -0.20 0.52 -0.37 -0.55 8.40 7.81 13pkA1 ALA 379 HA -0.29 0.06 0.26 -0.75 4.34 3.62 13pkA1 ALA 379 HB3 -0.30 0.05 0.01 -0.04 1.41 1.12 13pkA1 SER 380 H -0.09 0.32 -0.36 -0.55 8.46 7.79 13pkA1 SER 380 HA 0.00 0.04 0.36 -0.75 4.49 4.14 13pkA1 SER 380 HB2 0.19 0.09 0.13 -0.04 3.95 4.32 13pkA1 SER 380 HB3 0.18 0.04 -0.01 -0.04 3.93 4.10 13pkA1 ALA 381 H -0.31 0.51 -0.09 -0.55 8.40 7.95 13pkA1 ALA 381 HA 0.08 0.04 0.38 -0.75 4.34 4.08 13pkA1 ALA 381 HB3 -0.80 0.01 0.06 -0.04 1.41 0.65 13pkA1 ALA 382 H -0.13 0.59 -0.14 -0.55 8.40 8.17 13pkA1 ALA 382 HA 0.12 0.00 0.31 -0.75 4.34 4.02 13pkA1 ALA 382 HB3 -0.07 0.05 -0.01 -0.04 1.41 1.33 13pkA1 GLU 383 H -0.05 0.50 -0.29 -0.55 8.60 8.21 13pkA1 GLU 383 HA -0.03 -0.03 0.48 -0.75 4.29 3.95 13pkA1 GLU 383 HB2 -0.01 0.09 0.16 -0.04 2.09 2.28 13pkA1 GLU 383 HB3 -0.01 -0.00 0.04 -0.04 1.99 1.98 13pkA1 GLU 383 HG2 -0.12 -0.07 -0.02 -0.04 2.34 2.09 13pkA1 GLU 383 HG3 -0.19 0.31 0.05 -0.04 2.34 2.47 13pkA1 LEU 384 H 0.11 0.44 -0.11 -0.55 8.37 8.26 13pkA1 LEU 384 HA 0.05 0.06 0.43 -0.75 4.35 4.13 13pkA1 LEU 384 HB2 0.31 0.06 0.20 -0.04 1.64 2.16 13pkA1 LEU 384 HB3 0.31 -0.01 -0.02 -0.04 1.64 1.88 13pkA1 LEU 384 HG 0.25 -0.02 -0.01 -0.04 1.64 1.82 13pkA1 LEU 384 HD13 0.08 0.00 0.03 -0.04 0.93 1.00 13pkA1 LEU 384 HD23 0.30 -0.02 -0.07 -0.04 0.89 1.07 13pkA1 SER 385 H 0.07 0.44 -0.13 -0.55 8.46 8.29 13pkA1 SER 385 HA -0.39 0.08 0.46 -0.75 4.49 3.89 13pkA1 SER 385 HB2 -0.10 0.01 0.03 -0.04 3.95 3.85 13pkA1 SER 385 HB3 -0.23 -0.05 0.08 -0.04 3.93 3.68 13pkA1 GLY 386 H -0.02 0.26 -0.29 -0.55 8.43 7.84 13pkA1 GLY 386 HA2 -0.03 0.04 0.30 -0.51 4.01 3.81 13pkA1 GLY 386 HA3 -0.05 0.19 0.63 -0.51 4.01 4.28 13pkA1 GLU 387 H -0.00 0.12 -0.20 -0.55 8.60 7.97 13pkA1 GLU 387 HA -0.01 0.17 0.42 -0.75 4.29 4.11 13pkA1 GLU 387 HB2 0.07 -0.08 -0.05 -0.04 2.09 1.99 13pkA1 GLU 387 HB3 0.04 0.05 -0.02 -0.04 1.99 2.03 13pkA1 GLU 387 HG2 -0.01 0.04 -0.23 -0.04 2.34 2.09 13pkA1 GLU 387 HG3 0.04 -0.08 -0.37 -0.04 2.34 1.89 13pkA1 ALA 388 H -0.02 0.27 -0.40 -0.55 8.40 7.71 13pkA1 ALA 388 HA -0.05 -0.00 0.21 -0.75 4.34 3.75 13pkA1 ALA 388 HB3 -0.09 -0.02 -0.19 -0.04 1.41 1.06 13pkA1 LYS 389 H -0.02 0.16 -0.29 -0.55 8.42 7.72 13pkA1 LYS 389 HA -0.01 0.07 0.38 -0.75 4.32 4.01 13pkA1 LYS 389 HB2 -0.01 0.04 0.04 -0.04 1.87 1.91 13pkA1 LYS 389 HB3 -0.01 -0.08 0.05 -0.04 1.79 1.71 13pkA1 LYS 389 HG2 -0.02 0.10 0.05 -0.04 1.46 1.54 13pkA1 LYS 389 HG3 -0.03 0.05 -0.11 -0.04 1.46 1.33 13pkA1 LYS 389 HD2 -0.03 0.03 0.03 -0.04 1.69 1.68 13pkA1 LYS 389 HD3 -0.02 -0.03 -0.00 -0.04 1.68 1.59 13pkA1 LYS 389 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.87 13pkA1 LYS 389 HE3 -0.02 0.02 0.07 -0.04 2.99 3.01 13pkA1 ARG 390 H -0.01 0.13 -0.46 -0.55 8.46 7.57 13pkA1 ARG 390 HA 0.02 0.16 0.58 -0.75 4.34 4.35 13pkA1 ARG 390 HB2 0.01 -0.05 0.07 -0.04 1.90 1.89 13pkA1 ARG 390 HB3 0.02 0.10 0.16 -0.04 1.80 2.04 13pkA1 ARG 390 HG2 -0.04 -0.04 -0.12 -0.04 1.67 1.42 13pkA1 ARG 390 HG3 -0.04 -0.02 -0.00 -0.04 1.67 1.56 13pkA1 ARG 390 HD2 -0.19 0.05 -0.01 -0.04 3.22 3.02 13pkA1 ARG 390 HD3 -0.18 -0.04 -0.05 -0.04 3.22 2.92 13pkA1 MET 391 H 0.00 0.24 -0.41 -0.55 8.47 7.75 13pkA1 MET 391 HA 0.04 0.09 0.52 -0.75 4.52 4.41 13pkA1 MET 391 HB2 -0.03 0.03 -0.19 -0.04 2.15 1.92 13pkA1 MET 391 HB3 0.01 -0.03 -0.04 -0.04 2.03 1.93 13pkA1 MET 391 HG2 0.02 0.22 -0.06 -0.04 2.63 2.76 13pkA1 MET 391 HG3 0.01 -0.17 -0.11 -0.04 2.56 2.26 13pkA1 MET 391 HE3 0.11 -0.05 -0.15 -0.04 2.10 1.97 13pkA1 SER 392 H 0.03 0.23 0.30 -0.55 8.46 8.47 13pkA1 SER 392 HA 0.05 0.13 0.57 -0.75 4.49 4.48 13pkA1 SER 392 HB2 0.08 0.18 0.15 -0.04 3.95 4.32 13pkA1 SER 392 HB3 0.18 -0.01 0.13 -0.04 3.93 4.19 13pkA1 HIS 393 H -0.06 0.26 0.07 -0.55 8.41 8.13 13pkA1 HIS 393 HA -0.27 0.08 0.46 -0.75 4.63 4.15 13pkA1 HIS 393 HB2 -1.45 0.23 -0.32 -0.04 3.26 1.69 13pkA1 HIS 393 HB3 -0.79 -0.05 -0.03 -0.04 3.20 2.29 13pkA1 HIS 393 HD2 -0.72 -0.03 -0.14 -0.04 6.97 6.04 13pkA1 HIS 393 HE1 -0.11 -0.05 -0.05 -0.04 7.75 7.50 13pkA1 VAL 394 H -0.42 0.28 0.02 -0.55 8.24 7.57 13pkA1 VAL 394 HA -0.22 0.16 0.93 -0.75 4.13 4.24 13pkA1 VAL 394 HB -0.17 0.05 0.04 -0.04 2.12 2.00 13pkA1 VAL 394 HG13 -0.15 0.01 0.01 -0.04 0.97 0.80 13pkA1 VAL 394 HG23 -0.38 -0.04 -0.07 -0.04 0.95 0.42 13pkA1 SER 395 H -0.18 0.69 0.24 -0.55 8.46 8.66 13pkA1 SER 395 HA -0.13 0.13 0.84 -0.75 4.49 4.57 13pkA1 SER 395 HB2 0.28 0.14 0.04 -0.04 3.95 4.37 13pkA1 SER 395 HB3 0.26 0.14 0.14 -0.04 3.93 4.42 13pkA1 THR 396 H 0.22 0.23 0.15 -0.55 8.28 8.33 13pkA1 THR 396 HA 0.24 0.10 0.40 -0.75 4.39 4.38 13pkA1 THR 396 HB 0.13 -0.03 0.14 -0.04 4.32 4.52 13pkA1 THR 396 HG23 -0.04 0.03 -0.01 -0.04 1.22 1.16 13pkA1 GLY 397 H 0.39 0.14 -0.40 -0.55 8.43 8.01 13pkA1 GLY 397 HA2 0.00 0.14 0.93 -0.51 4.01 4.57 13pkA1 GLY 397 HA3 -0.00 0.01 0.17 -0.51 4.01 3.68 13pkA1 GLY 398 H -0.07 0.13 0.09 -0.55 8.43 8.03 13pkA1 GLY 398 HA2 -0.04 0.31 0.53 -0.51 4.01 4.30 13pkA1 GLY 398 HA3 -0.05 -0.01 0.26 -0.51 4.01 3.69 13pkA1 GLY 399 H -0.09 0.14 0.13 -0.55 8.43 8.06 13pkA1 GLY 399 HA2 -0.09 0.20 0.26 -0.51 4.01 3.86 13pkA1 GLY 399 HA3 -0.13 0.10 0.27 -0.51 4.01 3.74 13pkA1 ALA 400 H -0.46 -0.08 -0.40 -0.55 8.40 6.92 13pkA1 ALA 400 HA -0.69 0.10 0.37 -0.75 4.34 3.37 13pkA1 ALA 400 HB3 -0.75 -0.02 -0.04 -0.04 1.41 0.57 13pkA1 SER 401 H -0.23 -0.05 -0.56 -0.55 8.46 7.08 13pkA1 SER 401 HA -0.49 0.06 0.13 -0.75 4.49 3.44 13pkA1 SER 401 HB2 0.04 0.11 -0.10 -0.04 3.95 3.96 13pkA1 SER 401 HB3 0.14 0.10 -0.10 -0.04 3.93 4.03 13pkA1 LEU 402 H -0.14 0.08 -0.69 -0.55 8.37 7.08 13pkA1 LEU 402 HA -0.00 0.20 0.51 -0.75 4.35 4.31 13pkA1 LEU 402 HB2 -0.04 -0.10 0.02 -0.04 1.64 1.48 13pkA1 LEU 402 HB3 0.01 0.06 -0.12 -0.04 1.64 1.55 13pkA1 LEU 402 HG -0.00 -0.02 -0.25 -0.04 1.64 1.33 13pkA1 LEU 402 HD13 0.03 -0.03 -0.12 -0.04 0.93 0.77 13pkA1 LEU 402 HD23 0.06 0.04 -0.18 -0.04 0.89 0.77 13pkA1 GLU 403 H -0.14 0.59 0.04 -0.55 8.60 8.55 13pkA1 GLU 403 HA -0.01 0.07 0.39 -0.75 4.29 3.99 13pkA1 GLU 403 HB2 -0.05 0.01 0.14 -0.04 2.09 2.14 13pkA1 GLU 403 HB3 -0.09 -0.05 0.12 -0.04 1.99 1.92 13pkA1 GLU 403 HG2 0.02 -0.02 -0.09 -0.04 2.34 2.21 13pkA1 GLU 403 HG3 0.02 0.06 0.04 -0.04 2.34 2.42 13pkA1 LEU 404 H -0.14 0.47 -0.22 -0.55 8.37 7.93 13pkA1 LEU 404 HA -0.03 0.05 0.18 -0.75 4.35 3.80 13pkA1 LEU 404 HB2 -0.21 -0.01 -0.04 -0.04 1.64 1.35 13pkA1 LEU 404 HB3 -0.20 0.18 -0.16 -0.04 1.64 1.42 13pkA1 LEU 404 HG 0.01 0.13 -0.08 -0.04 1.64 1.66 13pkA1 LEU 404 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.89 13pkA1 LEU 404 HD23 -0.07 -0.05 -0.13 -0.04 0.89 0.61 13pkA1 LEU 405 H -0.02 0.30 -0.85 -0.55 8.37 7.26 13pkA1 LEU 405 HA 0.05 0.10 0.45 -0.75 4.35 4.19 13pkA1 LEU 405 HB2 0.03 0.20 0.13 -0.04 1.64 1.96 13pkA1 LEU 405 HB3 0.04 -0.01 0.04 -0.04 1.64 1.67 13pkA1 LEU 405 HG 0.08 0.04 0.00 -0.04 1.64 1.72 13pkA1 LEU 405 HD13 0.06 -0.05 0.01 -0.04 0.93 0.91 13pkA1 LEU 405 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 13pkA1 GLU 406 H 0.02 0.35 -0.04 -0.55 8.60 8.38 13pkA1 GLU 406 HA 0.03 0.39 0.38 -0.75 4.29 4.33 13pkA1 GLU 406 HB2 0.03 -0.05 0.17 -0.04 2.09 2.19 13pkA1 GLU 406 HB3 0.02 -0.08 0.06 -0.04 1.99 1.95 13pkA1 GLU 406 HG2 0.02 -0.04 0.00 -0.04 2.34 2.29 13pkA1 GLU 406 HG3 0.03 0.06 0.18 -0.04 2.34 2.57 13pkA1 GLY 407 H 0.02 0.28 -0.82 -0.55 8.43 7.37 13pkA1 GLY 407 HA2 0.03 0.07 0.27 -0.51 4.01 3.88 13pkA1 GLY 407 HA3 0.03 0.13 0.61 -0.51 4.01 4.26 13pkA1 LYS 408 H 0.02 0.04 -0.48 -0.55 8.42 7.44 13pkA1 LYS 408 HA 0.02 0.09 0.46 -0.75 4.32 4.15 13pkA1 LYS 408 HB2 0.02 -0.01 -0.19 -0.04 1.87 1.65 13pkA1 LYS 408 HB3 0.02 0.03 -0.02 -0.04 1.79 1.78 13pkA1 LYS 408 HG2 0.02 -0.04 -0.10 -0.04 1.46 1.30 13pkA1 LYS 408 HG3 0.02 0.08 -0.14 -0.04 1.46 1.38 13pkA1 LYS 408 HD2 0.01 0.33 -0.14 -0.04 1.69 1.85 13pkA1 LYS 408 HD3 0.01 -0.03 -0.13 -0.04 1.68 1.49 13pkA1 LYS 408 HE2 0.02 -0.02 -0.19 -0.04 2.99 2.76 13pkA1 LYS 408 HE3 0.00 -0.16 -0.36 -0.04 2.99 2.43 13pkA1 THR 409 H 0.02 0.16 0.06 -0.55 8.28 7.97 13pkA1 THR 409 HA 0.04 0.12 0.64 -0.75 4.39 4.43 13pkA1 THR 409 HB 0.04 -0.01 -0.06 -0.04 4.32 4.24 13pkA1 THR 409 HG23 0.03 0.04 -0.04 -0.04 1.22 1.21 13pkA1 LEU 410 H 0.04 0.18 0.03 -0.55 8.37 8.07 13pkA1 LEU 410 HA 0.03 0.10 0.26 -0.75 4.35 3.98 13pkA1 LEU 410 HB2 0.05 -0.11 -0.00 -0.04 1.64 1.54 13pkA1 LEU 410 HB3 0.02 -0.03 -0.40 -0.04 1.64 1.20 13pkA1 LEU 410 HG 0.02 0.21 0.03 -0.04 1.64 1.86 13pkA1 LEU 410 HD13 0.06 -0.02 -0.08 -0.04 0.93 0.85 13pkA1 LEU 410 HD23 -0.07 -0.03 -0.15 -0.04 0.89 0.61 13pkA1 PRO 411 HA 0.01 0.13 0.40 -0.51 4.44 4.48 13pkA1 PRO 411 HB2 -0.01 -0.03 -0.07 -0.04 2.28 2.13 13pkA1 PRO 411 HB3 -0.00 0.08 0.08 -0.04 2.02 2.13 13pkA1 PRO 411 HG2 -0.01 0.02 -0.34 -0.04 2.03 1.67 13pkA1 PRO 411 HG3 -0.02 0.05 -0.15 -0.04 2.03 1.87 13pkA1 PRO 411 HD2 0.03 -0.04 0.26 -0.04 3.68 3.89 13pkA1 PRO 411 HD3 0.01 0.19 0.14 -0.04 3.65 3.95 13pkA1 GLY 412 H 0.02 0.71 -0.14 -0.55 8.43 8.48 13pkA1 GLY 412 HA2 0.04 0.10 0.19 -0.51 4.01 3.83 13pkA1 GLY 412 HA3 0.05 -0.12 0.22 -0.51 4.01 3.65 13pkA1 VAL 413 H 0.06 0.12 -0.47 -0.55 8.24 7.40 13pkA1 VAL 413 HA 0.09 0.03 0.44 -0.75 4.13 3.93 13pkA1 VAL 413 HB 0.07 0.13 0.03 -0.04 2.12 2.31 13pkA1 VAL 413 HG13 0.08 0.02 -0.16 -0.04 0.97 0.87 13pkA1 VAL 413 HG23 0.13 -0.06 -0.07 -0.04 0.95 0.91 13pkA1 THR 414 H 0.04 0.70 -0.10 -0.55 8.28 8.38 13pkA1 THR 414 HA 0.03 0.02 0.16 -0.75 4.39 3.85 13pkA1 THR 414 HB 0.02 -0.01 0.07 -0.04 4.32 4.35 13pkA1 THR 414 HG23 0.01 -0.01 -0.08 -0.04 1.22 1.11 13pkA1 VAL 415 H 0.02 0.59 -0.26 -0.55 8.24 8.05 13pkA1 VAL 415 HA -0.00 -0.02 0.11 -0.75 4.13 3.46 13pkA1 VAL 415 HB -0.01 -0.07 0.06 -0.04 2.12 2.06 13pkA1 VAL 415 HG13 0.00 0.03 -0.07 -0.04 0.97 0.89 13pkA1 VAL 415 HG23 -0.05 0.01 0.03 -0.04 0.95 0.89 13pkA1 LEU 416 H 0.04 0.42 -0.71 -0.55 8.37 7.57 13pkA1 LEU 416 HA 0.05 -0.03 0.20 -0.75 4.35 3.82 13pkA1 LEU 416 HB2 0.06 0.03 -0.06 -0.04 1.64 1.62 13pkA1 LEU 416 HB3 0.07 -0.04 -0.15 -0.04 1.64 1.48 13pkA1 LEU 416 HG 0.08 0.28 0.08 -0.04 1.64 2.05 13pkA1 LEU 416 HD13 0.08 -0.09 -0.12 -0.04 0.93 0.76 13pkA1 LEU 416 HD23 0.18 -0.04 -0.16 -0.04 0.89 0.83 13pkA1 ASP 417 H 0.04 0.47 0.26 -0.55 8.40 8.63 13pkA1 ASP 417 HA 0.02 0.10 0.54 -0.75 4.63 4.53 13pkA1 ASP 417 HB2 0.03 -0.01 0.30 -0.04 2.71 2.99 13pkA1 ASP 417 HB3 0.02 -0.01 0.06 -0.04 2.70 2.73 13pkA1 ASP 418 H 0.02 0.27 0.20 -0.55 8.40 8.34 13pkA1 ASP 418 HA 0.03 -0.18 0.71 -0.75 4.63 4.44 13pkA1 ASP 418 HB2 0.02 0.17 -0.14 -0.04 2.71 2.72 13pkA1 ASP 418 HB3 0.03 0.00 -0.05 -0.04 2.70 2.64 13pkA1 LYS 419 H 0.02 -0.02 0.18 -0.55 8.42 8.05 13pkA1 LYS 419 HA 0.02 0.28 0.81 -0.75 4.32 4.66 13pkA1 LYS 419 HB2 0.02 -0.05 0.04 -0.04 1.87 1.83 13pkA1 LYS 419 HB3 0.02 -0.01 0.04 -0.04 1.79 1.79 13pkA1 LYS 419 HG2 0.01 -0.02 -0.06 -0.04 1.46 1.35 13pkA1 LYS 419 HG3 0.01 0.08 -0.11 -0.04 1.46 1.40 13pkA1 LYS 419 HD2 0.02 -0.22 -1.21 -0.04 1.69 0.24 13pkA1 LYS 419 HD3 0.02 0.00 -0.19 -0.04 1.68 1.47 13pkA1 LYS 419 HE2 0.01 0.15 -0.20 -0.04 2.99 2.92 13pkA1 LYS 419 HE3 0.01 -0.08 -0.10 -0.04 2.99 2.78