============================================================================= 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 5.293 34.498 14.972 -99.200 -91.000 TYR 34 0.840 -3.818 42.886 17.263 -99.200 -91.000 HIS 58 0.900 2.784 34.362 4.990 -99.200 -91.000 PHE 82 1.000 18.536 37.269 4.016 -99.200 -91.000 PHE 105 1.000 15.788 33.713 11.953 -99.200 -91.000 PHE 132 1.000 13.610 34.351 2.890 -99.200 -91.000 TYR 133 0.840 14.005 26.701 0.663 -99.200 -91.000 TYR 154 0.840 13.380 20.544 10.017 -99.200 -91.000 TYR 158 0.840 0.111 21.691 10.775 -99.200 -91.000 PHE 163 1.000 -9.909 32.025 8.606 -99.200 -91.000 HIS 167 0.900 -6.954 32.224 1.206 -99.200 -91.000 TYR 187 0.840 -5.797 27.983 23.118 -99.200 -91.000 TYR 195 0.840 -17.335 34.019 17.458 -99.200 -91.000 PHE 196 1.000 -15.432 34.116 9.332 -99.200 -91.000 TYR 232 0.840 -31.942 46.344 8.227 -99.200 -91.000 TYR 241 0.840 -17.644 55.403 -5.078 -99.200 -91.000 PHE 243 1.000 -24.351 47.294 -6.164 -99.200 -91.000 TYR 249 0.840 -28.531 58.715 -7.044 -99.200 -91.000 PHE 263 1.000 -23.860 41.462 -9.473 -99.200 -91.000 HIS 284 0.900 -20.784 59.417 -2.644 -99.200 -91.000 HIS 287 0.900 -8.208 66.342 -3.459 -99.200 -91.000 PHE 290 1.000 -6.523 56.341 -4.732 -99.200 -91.000 HIS 308 0.900 -14.238 67.604 -7.021 -99.200 -91.000 TYR 321 0.840 -23.864 52.622 4.898 -99.200 -91.000 TRP 333 1.040 -16.961 46.235 7.400 -99.200 -91.000 TRP6 333 1.020 -15.732 47.504 8.983 -99.200 -91.000 PHE 340 1.000 -7.927 51.895 8.068 -99.200 -91.000 TYR 345 0.840 -9.312 60.793 1.092 -99.200 -91.000 PHE 350 1.000 -9.737 54.298 12.220 -99.200 -91.000 HIS 361 0.900 -18.664 47.372 26.706 -99.200 -91.000 HIS 363 0.900 -27.681 47.902 23.057 -99.200 -91.000 HIS 389 0.900 -13.272 35.714 14.489 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 16pkA1 GLU 5 HA 0.01 -0.05 0.18 -0.75 4.29 3.67 16pkA1 GLU 5 HB2 0.01 0.02 0.02 -0.04 2.09 2.10 16pkA1 GLU 5 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.91 16pkA1 GLU 5 HG2 0.01 -0.07 -0.11 -0.04 2.34 2.14 16pkA1 GLU 5 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 16pkA1 LYS 6 H 0.02 0.12 0.07 -0.55 8.42 8.08 16pkA1 LYS 6 HA 0.03 0.15 0.75 -0.75 4.32 4.49 16pkA1 LYS 6 HB2 0.04 -0.10 0.05 -0.04 1.87 1.81 16pkA1 LYS 6 HB3 0.04 0.11 0.07 -0.04 1.79 1.97 16pkA1 LYS 6 HG2 0.03 -0.07 -0.06 -0.04 1.46 1.33 16pkA1 LYS 6 HG3 0.05 -0.10 -0.01 -0.04 1.46 1.36 16pkA1 LYS 6 HD2 0.04 -0.10 -0.15 -0.04 1.69 1.44 16pkA1 LYS 6 HD3 0.05 0.07 -0.07 -0.04 1.68 1.69 16pkA1 LYS 6 HE2 0.03 0.19 -0.25 -0.04 2.99 2.92 16pkA1 LYS 6 HE3 0.03 -0.12 -0.19 -0.04 2.99 2.67 16pkA1 LYS 7 H 0.02 0.79 0.14 -0.55 8.42 8.82 16pkA1 LYS 7 HA 0.02 0.02 0.41 -0.75 4.32 4.01 16pkA1 LYS 7 HB2 0.02 0.12 -0.43 -0.04 1.87 1.54 16pkA1 LYS 7 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 16pkA1 LYS 7 HG2 0.01 0.02 -0.18 -0.04 1.46 1.27 16pkA1 LYS 7 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 16pkA1 LYS 7 HD2 0.01 0.08 -0.06 -0.04 1.69 1.68 16pkA1 LYS 7 HD3 0.02 -0.06 -0.11 -0.04 1.68 1.48 16pkA1 LYS 7 HE2 0.01 -0.06 -0.36 -0.04 2.99 2.53 16pkA1 LYS 7 HE3 0.01 0.11 -0.08 -0.04 2.99 2.99 16pkA1 SER 8 H 0.01 0.15 0.17 -0.55 8.46 8.25 16pkA1 SER 8 HA -0.00 0.16 1.03 -0.75 4.49 4.92 16pkA1 SER 8 HB2 0.03 -0.00 0.12 -0.04 3.95 4.06 16pkA1 SER 8 HB3 0.03 0.15 -0.00 -0.04 3.93 4.06 16pkA1 ILE 9 H -0.10 0.52 0.22 -0.55 8.25 8.34 16pkA1 ILE 9 HA -0.08 0.09 0.24 -0.75 4.18 3.67 16pkA1 ILE 9 HB -0.23 -0.03 0.03 -0.04 1.89 1.62 16pkA1 ILE 9 HG12 -0.16 0.07 -0.18 -0.04 1.49 1.18 16pkA1 ILE 9 HG13 -0.12 0.04 -0.04 -0.04 1.21 1.04 16pkA1 ILE 9 HG23 -0.60 0.00 0.04 -0.04 0.93 0.33 16pkA1 ILE 9 HD13 -0.24 -0.03 -0.02 -0.04 0.88 0.55 16pkA1 ASN 10 H -0.00 0.03 -0.27 -0.55 8.53 7.74 16pkA1 ASN 10 HA 0.04 0.11 0.34 -0.75 4.76 4.49 16pkA1 ASN 10 HB2 0.08 -0.05 -0.00 -0.04 2.88 2.87 16pkA1 ASN 10 HB3 0.06 0.07 -0.00 -0.04 2.79 2.88 16pkA1 ASN 10 HD21 0.20 0.00 -0.01 -0.04 7.03 7.18 16pkA1 ASN 10 HD22 0.13 0.03 -0.01 -0.04 7.74 7.85 16pkA1 GLU 11 H 0.00 0.43 -0.46 -0.55 8.60 8.03 16pkA1 GLU 11 HA 0.01 0.19 0.82 -0.75 4.29 4.56 16pkA1 GLU 11 HB2 0.01 0.01 0.09 -0.04 2.09 2.15 16pkA1 GLU 11 HB3 0.01 0.02 0.14 -0.04 1.99 2.12 16pkA1 GLU 11 HG2 0.01 0.04 0.02 -0.04 2.34 2.37 16pkA1 GLU 11 HG3 0.02 0.06 -0.05 -0.04 2.34 2.33 16pkA1 CYS 12 H -0.01 0.42 -0.25 -0.55 8.50 8.10 16pkA1 CYS 12 HA 0.00 0.14 0.76 -0.75 4.58 4.73 16pkA1 CYS 12 HB2 -0.03 0.09 -0.03 -0.04 2.97 2.97 16pkA1 CYS 12 HB3 -0.01 0.06 -0.17 -0.04 2.97 2.81 16pkA1 ASP 13 H 0.00 0.16 0.11 -0.55 8.40 8.12 16pkA1 ASP 13 HA 0.00 0.08 0.62 -0.75 4.63 4.57 16pkA1 ASP 13 HB2 0.00 -0.00 0.15 -0.04 2.71 2.82 16pkA1 ASP 13 HB3 0.00 0.03 0.01 -0.04 2.70 2.70 16pkA1 LEU 14 H 0.00 0.12 0.13 -0.55 8.37 8.07 16pkA1 LEU 14 HA -0.00 0.18 0.83 -0.75 4.35 4.60 16pkA1 LEU 14 HB2 -0.00 0.07 -0.08 -0.04 1.64 1.58 16pkA1 LEU 14 HB3 -0.01 -0.06 -0.02 -0.04 1.64 1.52 16pkA1 LEU 14 HG -0.01 0.15 -0.51 -0.04 1.64 1.22 16pkA1 LEU 14 HD13 -0.03 -0.01 -0.15 -0.04 0.93 0.70 16pkA1 LEU 14 HD23 -0.03 0.02 -0.27 -0.04 0.89 0.58 16pkA1 LYS 15 H 0.00 -0.04 0.09 -0.55 8.42 7.92 16pkA1 LYS 15 HA 0.00 0.16 0.28 -0.75 4.32 4.01 16pkA1 LYS 15 HB2 0.01 0.11 0.23 -0.04 1.87 2.18 16pkA1 LYS 15 HB3 0.01 -0.11 0.16 -0.04 1.79 1.80 16pkA1 LYS 15 HG2 0.01 -0.02 -0.16 -0.04 1.46 1.24 16pkA1 LYS 15 HG3 0.01 0.08 0.15 -0.04 1.46 1.66 16pkA1 LYS 15 HD2 0.01 0.01 0.05 -0.04 1.69 1.72 16pkA1 LYS 15 HD3 0.01 -0.07 0.01 -0.04 1.68 1.59 16pkA1 LYS 15 HE2 0.01 -0.02 0.00 -0.04 2.99 2.94 16pkA1 LYS 15 HE3 0.01 0.04 0.03 -0.04 2.99 3.02 16pkA1 GLY 16 H 0.01 0.75 0.26 -0.55 8.43 8.90 16pkA1 GLY 16 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 16pkA1 GLY 16 HA3 0.01 0.03 0.52 -0.51 4.01 4.06 16pkA1 LYS 17 H 0.00 0.47 -0.47 -0.55 8.42 7.87 16pkA1 LYS 17 HA 0.01 0.11 0.57 -0.75 4.32 4.26 16pkA1 LYS 17 HB2 0.00 0.06 -0.02 -0.04 1.87 1.87 16pkA1 LYS 17 HB3 0.01 -0.08 -0.11 -0.04 1.79 1.57 16pkA1 LYS 17 HG2 0.01 0.06 -0.55 -0.04 1.46 0.94 16pkA1 LYS 17 HG3 0.01 0.22 -0.16 -0.04 1.46 1.48 16pkA1 LYS 17 HD2 0.01 -0.06 -0.11 -0.04 1.69 1.50 16pkA1 LYS 17 HD3 0.01 0.04 -0.23 -0.04 1.68 1.45 16pkA1 LYS 17 HE2 0.01 0.02 -0.11 -0.04 2.99 2.86 16pkA1 LYS 17 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.85 16pkA1 LYS 18 H 0.02 0.17 0.16 -0.55 8.42 8.21 16pkA1 LYS 18 HA 0.01 0.10 0.69 -0.75 4.32 4.36 16pkA1 LYS 18 HB2 0.02 0.08 0.09 -0.04 1.87 2.01 16pkA1 LYS 18 HB3 0.03 -0.18 0.26 -0.04 1.79 1.86 16pkA1 LYS 18 HG2 0.03 -0.01 -0.05 -0.04 1.46 1.39 16pkA1 LYS 18 HG3 0.01 -0.03 -0.06 -0.04 1.46 1.34 16pkA1 LYS 18 HD2 0.04 0.05 -0.09 -0.04 1.69 1.66 16pkA1 LYS 18 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 16pkA1 LYS 18 HE2 0.01 0.01 -0.07 -0.04 2.99 2.89 16pkA1 LYS 18 HE3 0.02 -0.07 -0.05 -0.04 2.99 2.84 16pkA1 VAL 19 H 0.01 0.82 0.27 -0.55 8.24 8.79 16pkA1 VAL 19 HA 0.01 0.15 1.04 -0.75 4.13 4.58 16pkA1 VAL 19 HB -0.02 -0.02 0.11 -0.04 2.12 2.15 16pkA1 VAL 19 HG13 -0.05 -0.02 -0.28 -0.04 0.97 0.58 16pkA1 VAL 19 HG23 -0.01 0.03 -0.13 -0.04 0.95 0.80 16pkA1 LEU 20 H 0.04 0.69 0.33 -0.55 8.37 8.88 16pkA1 LEU 20 HA 0.04 0.22 0.70 -0.75 4.35 4.55 16pkA1 LEU 20 HB2 0.16 0.01 0.13 -0.04 1.64 1.90 16pkA1 LEU 20 HB3 0.15 -0.08 -0.04 -0.04 1.64 1.63 16pkA1 LEU 20 HG 0.09 -0.02 -0.18 -0.04 1.64 1.48 16pkA1 LEU 20 HD13 0.09 0.01 -0.19 -0.04 0.93 0.79 16pkA1 LEU 20 HD23 0.13 -0.01 -0.17 -0.04 0.89 0.80 16pkA1 ILE 21 H -0.04 0.60 0.34 -0.55 8.25 8.61 16pkA1 ILE 21 HA -0.24 0.35 1.16 -0.75 4.18 4.70 16pkA1 ILE 21 HB -0.10 -0.08 0.07 -0.04 1.89 1.74 16pkA1 ILE 21 HG12 -0.12 0.02 -0.25 -0.04 1.49 1.10 16pkA1 ILE 21 HG13 -0.07 0.13 -0.40 -0.04 1.21 0.84 16pkA1 ILE 21 HG23 -0.14 -0.03 -0.26 -0.04 0.93 0.45 16pkA1 ILE 21 HD13 -0.06 -0.01 -0.15 -0.04 0.88 0.62 16pkA1 ARG 22 H -0.27 0.64 0.33 -0.55 8.46 8.61 16pkA1 ARG 22 HA -0.04 0.17 0.84 -0.75 4.34 4.56 16pkA1 ARG 22 HB2 0.09 0.18 0.15 -0.04 1.90 2.28 16pkA1 ARG 22 HB3 0.01 -0.24 0.23 -0.04 1.80 1.76 16pkA1 ARG 22 HG2 0.09 -0.02 -0.06 -0.04 1.67 1.64 16pkA1 ARG 22 HG3 0.12 -0.03 -0.26 -0.04 1.67 1.46 16pkA1 ARG 22 HD2 0.04 -0.13 -0.21 -0.04 3.22 2.87 16pkA1 ARG 22 HD3 0.00 0.34 0.02 -0.04 3.22 3.54 16pkA1 VAL 23 H -0.20 0.59 0.32 -0.55 8.24 8.41 16pkA1 VAL 23 HA -0.16 0.15 0.78 -0.75 4.13 4.15 16pkA1 VAL 23 HB -0.63 -0.01 -0.03 -0.04 2.12 1.40 16pkA1 VAL 23 HG13 -0.26 0.04 -0.17 -0.04 0.97 0.55 16pkA1 VAL 23 HG23 -1.08 0.00 -0.18 -0.04 0.95 -0.34 16pkA1 ASP 24 H -0.09 0.30 0.08 -0.55 8.40 8.15 16pkA1 ASP 24 HA -0.04 0.11 0.94 -0.75 4.63 4.88 16pkA1 ASP 24 HB2 0.06 -0.10 0.11 -0.04 2.71 2.74 16pkA1 ASP 24 HB3 0.07 0.10 0.27 -0.04 2.70 3.10 16pkA1 PHE 25 H 0.00 0.24 -0.03 -0.55 8.34 8.00 16pkA1 PHE 25 HA -0.02 0.18 0.68 -0.75 4.62 4.71 16pkA1 PHE 25 HB2 -0.03 0.00 -0.07 -0.04 3.15 3.01 16pkA1 PHE 25 HB3 -0.03 -0.01 0.12 -0.04 3.06 3.10 16pkA1 PHE 25 HD2 0.00 0.10 -0.23 -0.04 7.28 7.10 16pkA1 PHE 25 HE2 0.01 0.07 -0.09 -0.04 7.38 7.32 16pkA1 PHE 25 HZ 0.00 0.08 -0.09 -0.04 7.32 7.27 16pkA1 ASN 26 H -0.02 0.03 -0.21 -0.55 8.53 7.78 16pkA1 ASN 26 HA -0.08 0.14 0.73 -0.75 4.76 4.80 16pkA1 ASN 26 HB2 -0.48 0.04 0.13 -0.04 2.88 2.53 16pkA1 ASN 26 HB3 -0.07 -0.04 0.19 -0.04 2.79 2.83 16pkA1 ASN 26 HD21 0.09 -0.00 0.00 -0.04 7.03 7.08 16pkA1 ASN 26 HD22 0.07 -0.02 0.04 -0.04 7.74 7.79 16pkA1 VAL 27 H 0.01 0.53 0.03 -0.55 8.24 8.26 16pkA1 VAL 27 HA 0.03 0.12 0.68 -0.75 4.13 4.20 16pkA1 VAL 27 HB 0.00 0.19 0.14 -0.04 2.12 2.41 16pkA1 VAL 27 HG13 -0.00 -0.06 -0.06 -0.04 0.97 0.81 16pkA1 VAL 27 HG23 -0.03 0.02 -0.08 -0.04 0.95 0.81 16pkA1 PRO 28 HA 0.02 0.08 0.63 -0.51 4.44 4.65 16pkA1 PRO 28 HB2 0.02 0.06 0.01 -0.04 2.28 2.33 16pkA1 PRO 28 HB3 0.02 0.03 0.11 -0.04 2.02 2.14 16pkA1 PRO 28 HG2 0.02 -0.15 0.16 -0.04 2.03 2.02 16pkA1 PRO 28 HG3 0.03 0.06 0.07 -0.04 2.03 2.14 16pkA1 PRO 28 HD2 0.03 0.22 0.34 -0.04 3.68 4.22 16pkA1 PRO 28 HD3 0.03 0.14 0.20 -0.04 3.65 3.98 16pkA1 VAL 29 H 0.01 0.23 0.23 -0.55 8.24 8.16 16pkA1 VAL 29 HA -0.00 0.23 0.93 -0.75 4.13 4.53 16pkA1 VAL 29 HB -0.01 -0.06 -0.21 -0.04 2.12 1.81 16pkA1 VAL 29 HG13 -0.01 0.03 -0.32 -0.04 0.97 0.62 16pkA1 VAL 29 HG23 0.00 0.01 0.04 -0.04 0.95 0.96 16pkA1 LYS 30 H -0.00 0.81 0.20 -0.55 8.42 8.88 16pkA1 LYS 30 HA 0.00 0.11 0.89 -0.75 4.32 4.57 16pkA1 LYS 30 HB2 0.01 -0.00 -0.11 -0.04 1.87 1.72 16pkA1 LYS 30 HB3 0.00 0.05 0.07 -0.04 1.79 1.88 16pkA1 LYS 30 HG2 0.00 0.03 -0.05 -0.04 1.46 1.40 16pkA1 LYS 30 HG3 0.00 -0.01 -0.10 -0.04 1.46 1.32 16pkA1 LYS 30 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 16pkA1 LYS 30 HD3 0.01 0.01 0.09 -0.04 1.68 1.75 16pkA1 LYS 30 HE2 0.01 -0.01 0.00 -0.04 2.99 2.95 16pkA1 LYS 30 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 16pkA1 ASN 31 H 0.00 0.17 0.12 -0.55 8.53 8.27 16pkA1 ASN 31 HA 0.01 0.03 0.35 -0.75 4.76 4.39 16pkA1 ASN 31 HB2 0.00 0.16 -0.16 -0.04 2.88 2.84 16pkA1 ASN 31 HB3 0.00 0.04 0.20 -0.04 2.79 3.00 16pkA1 ASN 31 HD21 0.00 0.01 -0.02 -0.04 7.03 6.98 16pkA1 ASN 31 HD22 0.00 0.05 -0.09 -0.04 7.74 7.67 16pkA1 GLY 32 H 0.00 0.01 -0.36 -0.55 8.43 7.54 16pkA1 GLY 32 HA2 0.00 0.01 0.20 -0.51 4.01 3.71 16pkA1 GLY 32 HA3 0.00 0.12 0.31 -0.51 4.01 3.94 16pkA1 LYS 33 H -0.00 0.47 -0.39 -0.55 8.42 7.94 16pkA1 LYS 33 HA -0.02 0.17 0.94 -0.75 4.32 4.66 16pkA1 LYS 33 HB2 -0.01 0.03 0.02 -0.04 1.87 1.87 16pkA1 LYS 33 HB3 -0.01 0.05 0.02 -0.04 1.79 1.80 16pkA1 LYS 33 HG2 -0.01 -0.00 -0.32 -0.04 1.46 1.09 16pkA1 LYS 33 HG3 -0.00 0.04 -0.04 -0.04 1.46 1.41 16pkA1 LYS 33 HD2 -0.01 -0.00 -0.02 -0.04 1.69 1.62 16pkA1 LYS 33 HD3 -0.01 -0.00 -0.01 -0.04 1.68 1.62 16pkA1 LYS 33 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.95 16pkA1 LYS 33 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94 16pkA1 ILE 34 H -0.03 0.17 0.09 -0.55 8.25 7.93 16pkA1 ILE 34 HA -0.02 0.16 0.62 -0.75 4.18 4.19 16pkA1 ILE 34 HB -0.03 0.02 0.07 -0.04 1.89 1.91 16pkA1 ILE 34 HG12 -0.05 0.03 -0.11 -0.04 1.49 1.32 16pkA1 ILE 34 HG13 -0.05 -0.02 -0.08 -0.04 1.21 1.02 16pkA1 ILE 34 HG23 -0.02 -0.03 -0.27 -0.04 0.93 0.56 16pkA1 ILE 34 HD13 -0.09 -0.01 -0.17 -0.04 0.88 0.57 16pkA1 THR 35 H 0.00 0.58 0.24 -0.55 8.28 8.55 16pkA1 THR 35 HA 0.00 0.24 0.84 -0.75 4.39 4.72 16pkA1 THR 35 HB 0.01 -0.00 0.10 -0.04 4.32 4.39 16pkA1 THR 35 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 16pkA1 ASN 36 H 0.01 0.18 -0.12 -0.55 8.53 8.05 16pkA1 ASN 36 HA 0.03 0.13 0.51 -0.75 4.76 4.68 16pkA1 ASN 36 HB2 0.03 0.20 -0.05 -0.04 2.88 3.02 16pkA1 ASN 36 HB3 0.03 -0.04 0.12 -0.04 2.79 2.87 16pkA1 ASN 36 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 16pkA1 ASN 36 HD22 0.02 0.02 0.01 -0.04 7.74 7.75 16pkA1 ASP 37 H 0.03 0.29 0.04 -0.55 8.40 8.21 16pkA1 ASP 37 HA -0.01 0.16 0.76 -0.75 4.63 4.79 16pkA1 ASP 37 HB2 -0.06 -0.00 0.14 -0.04 2.71 2.75 16pkA1 ASP 37 HB3 -0.03 0.06 0.01 -0.04 2.70 2.69 16pkA1 TYR 38 H 0.16 0.13 -0.35 -0.55 8.29 7.68 16pkA1 TYR 38 HA 0.00 0.13 0.30 -0.75 4.56 4.24 16pkA1 TYR 38 HB2 0.01 0.04 0.06 -0.04 3.06 3.14 16pkA1 TYR 38 HB3 0.01 -0.04 0.02 -0.04 2.98 2.94 16pkA1 TYR 38 HD2 0.01 -0.01 -0.13 -0.04 7.15 6.99 16pkA1 TYR 38 HE2 0.00 0.04 -0.05 -0.04 6.85 6.80 16pkA1 ARG 39 H 0.16 0.13 -0.22 -0.55 8.46 7.97 16pkA1 ARG 39 HA 0.10 0.06 0.42 -0.75 4.34 4.16 16pkA1 ARG 39 HB2 0.10 -0.03 -0.06 -0.04 1.90 1.87 16pkA1 ARG 39 HB3 0.15 0.27 0.02 -0.04 1.80 2.20 16pkA1 ARG 39 HG2 0.15 -0.00 0.01 -0.04 1.67 1.79 16pkA1 ARG 39 HG3 0.17 -0.06 -0.02 -0.04 1.67 1.72 16pkA1 ARG 39 HD2 0.07 0.09 -0.30 -0.04 3.22 3.05 16pkA1 ARG 39 HD3 0.08 -0.10 -0.13 -0.04 3.22 3.03 16pkA1 ILE 40 H -0.02 0.16 -0.29 -0.55 8.25 7.55 16pkA1 ILE 40 HA -0.02 0.05 0.41 -0.75 4.18 3.86 16pkA1 ILE 40 HB -0.13 0.13 0.13 -0.04 1.89 1.97 16pkA1 ILE 40 HG12 -0.75 -0.00 0.01 -0.04 1.49 0.71 16pkA1 ILE 40 HG13 -0.17 -0.12 0.04 -0.04 1.21 0.91 16pkA1 ILE 40 HG23 -0.33 0.01 -0.10 -0.04 0.93 0.47 16pkA1 ILE 40 HD13 -0.24 0.01 0.02 -0.04 0.88 0.63 16pkA1 ARG 41 H -0.07 0.43 -0.06 -0.55 8.46 8.20 16pkA1 ARG 41 HA -0.05 0.07 0.37 -0.75 4.34 3.98 16pkA1 ARG 41 HB2 -0.20 0.07 0.14 -0.04 1.90 1.86 16pkA1 ARG 41 HB3 -0.12 0.03 0.01 -0.04 1.80 1.68 16pkA1 ARG 41 HG2 -0.05 0.05 0.01 -0.04 1.67 1.64 16pkA1 ARG 41 HG3 -0.06 -0.00 -0.02 -0.04 1.67 1.55 16pkA1 ARG 41 HD2 -0.04 -0.07 -0.06 -0.04 3.22 3.01 16pkA1 ARG 41 HD3 -0.04 0.06 -0.02 -0.04 3.22 3.17 16pkA1 SER 42 H -0.16 0.44 -0.18 -0.55 8.46 8.01 16pkA1 SER 42 HA -0.11 0.08 0.37 -0.75 4.49 4.07 16pkA1 SER 42 HB2 -0.03 0.00 0.11 -0.04 3.95 3.99 16pkA1 SER 42 HB3 -0.03 0.00 0.09 -0.04 3.93 3.94 16pkA1 ALA 43 H 0.07 0.39 -0.44 -0.55 8.40 7.87 16pkA1 ALA 43 HA 0.07 -0.04 0.63 -0.75 4.34 4.25 16pkA1 ALA 43 HB3 0.22 0.02 0.12 -0.04 1.41 1.72 16pkA1 LEU 44 H 0.04 0.44 -0.23 -0.55 8.37 8.08 16pkA1 LEU 44 HA 0.06 -0.03 0.29 -0.75 4.35 3.92 16pkA1 LEU 44 HB2 0.01 0.11 0.12 -0.04 1.64 1.84 16pkA1 LEU 44 HB3 0.02 -0.01 -0.00 -0.04 1.64 1.61 16pkA1 LEU 44 HG 0.00 0.12 0.18 -0.04 1.64 1.91 16pkA1 LEU 44 HD13 -0.01 0.00 -0.02 -0.04 0.93 0.86 16pkA1 LEU 44 HD23 0.03 -0.04 -0.08 -0.04 0.89 0.76 16pkA1 PRO 45 HA 0.10 0.10 0.44 -0.51 4.44 4.57 16pkA1 PRO 45 HB2 0.20 -0.07 0.05 -0.04 2.28 2.43 16pkA1 PRO 45 HB3 0.06 0.06 0.07 -0.04 2.02 2.17 16pkA1 PRO 45 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 16pkA1 PRO 45 HG3 0.02 0.07 0.04 -0.04 2.03 2.12 16pkA1 PRO 45 HD2 0.05 0.26 -0.12 -0.04 3.68 3.83 16pkA1 PRO 45 HD3 0.02 0.20 0.08 -0.04 3.65 3.91 16pkA1 THR 46 H 0.13 0.25 -0.18 -0.55 8.28 7.94 16pkA1 THR 46 HA -0.16 0.02 0.49 -0.75 4.39 3.99 16pkA1 THR 46 HB -0.01 0.21 0.17 -0.04 4.32 4.66 16pkA1 THR 46 HG23 -0.14 0.01 -0.08 -0.04 1.22 0.96 16pkA1 LEU 47 H 0.04 0.40 -0.08 -0.55 8.37 8.18 16pkA1 LEU 47 HA -0.00 0.01 0.39 -0.75 4.35 3.99 16pkA1 LEU 47 HB2 0.05 0.11 0.10 -0.04 1.64 1.86 16pkA1 LEU 47 HB3 0.04 0.05 -0.06 -0.04 1.64 1.63 16pkA1 LEU 47 HG 0.03 0.00 -0.05 -0.04 1.64 1.59 16pkA1 LEU 47 HD13 -0.00 0.01 -0.08 -0.04 0.93 0.82 16pkA1 LEU 47 HD23 0.14 -0.00 -0.11 -0.04 0.89 0.88 16pkA1 LYS 48 H 0.05 0.69 -0.07 -0.55 8.42 8.54 16pkA1 LYS 48 HA 0.03 0.04 0.34 -0.75 4.32 3.98 16pkA1 LYS 48 HB2 0.04 0.00 0.06 -0.04 1.87 1.93 16pkA1 LYS 48 HB3 0.07 0.00 0.11 -0.04 1.79 1.93 16pkA1 LYS 48 HG2 0.03 -0.03 0.03 -0.04 1.46 1.45 16pkA1 LYS 48 HG3 0.03 0.02 -0.01 -0.04 1.46 1.46 16pkA1 LYS 48 HD2 0.03 -0.00 -0.05 -0.04 1.69 1.63 16pkA1 LYS 48 HD3 0.05 -0.03 -0.05 -0.04 1.68 1.61 16pkA1 LYS 48 HE2 0.07 0.13 -0.85 -0.04 2.99 2.31 16pkA1 LYS 48 HE3 0.04 -0.04 -0.20 -0.04 2.99 2.75 16pkA1 LYS 49 H 0.07 0.43 -0.30 -0.55 8.42 8.06 16pkA1 LYS 49 HA 0.07 0.03 0.40 -0.75 4.32 4.06 16pkA1 LYS 49 HB2 0.20 0.00 0.11 -0.04 1.87 2.14 16pkA1 LYS 49 HB3 -0.06 0.12 0.17 -0.04 1.79 1.99 16pkA1 LYS 49 HG2 -0.10 -0.13 -0.11 -0.04 1.46 1.08 16pkA1 LYS 49 HG3 -0.03 0.04 -0.31 -0.04 1.46 1.12 16pkA1 LYS 49 HD2 0.06 -0.00 0.04 -0.04 1.69 1.75 16pkA1 LYS 49 HD3 0.17 -0.03 -0.01 -0.04 1.68 1.77 16pkA1 LYS 49 HE2 0.06 -0.09 -0.12 -0.04 2.99 2.80 16pkA1 LYS 49 HE3 0.02 0.06 -0.09 -0.04 2.99 2.94 16pkA1 VAL 50 H -0.02 0.38 -0.18 -0.55 8.24 7.87 16pkA1 VAL 50 HA -0.02 0.02 0.29 -0.75 4.13 3.67 16pkA1 VAL 50 HB -0.01 0.12 0.07 -0.04 2.12 2.25 16pkA1 VAL 50 HG13 -0.01 0.01 -0.29 -0.04 0.97 0.63 16pkA1 VAL 50 HG23 -0.06 0.03 -0.04 -0.04 0.95 0.84 16pkA1 LEU 51 H 0.01 0.52 -0.12 -0.55 8.37 8.23 16pkA1 LEU 51 HA 0.01 0.10 0.39 -0.75 4.35 4.09 16pkA1 LEU 51 HB2 0.02 0.05 0.11 -0.04 1.64 1.78 16pkA1 LEU 51 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 16pkA1 LEU 51 HG 0.01 0.05 -0.00 -0.04 1.64 1.66 16pkA1 LEU 51 HD13 0.02 -0.03 -0.13 -0.04 0.93 0.76 16pkA1 LEU 51 HD23 0.01 0.04 -0.09 -0.04 0.89 0.81 16pkA1 THR 52 H 0.02 0.65 -0.14 -0.55 8.28 8.26 16pkA1 THR 52 HA 0.02 0.00 0.41 -0.75 4.39 4.07 16pkA1 THR 52 HB 0.03 0.10 0.18 -0.04 4.32 4.59 16pkA1 THR 52 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.10 16pkA1 GLU 53 H 0.01 0.46 -0.29 -0.55 8.60 8.23 16pkA1 GLU 53 HA 0.01 0.08 0.57 -0.75 4.29 4.19 16pkA1 GLU 53 HB2 0.00 0.07 0.04 -0.04 2.09 2.16 16pkA1 GLU 53 HB3 0.01 -0.18 0.11 -0.04 1.99 1.89 16pkA1 GLU 53 HG2 0.02 0.18 0.04 -0.04 2.34 2.54 16pkA1 GLU 53 HG3 0.01 -0.03 -0.01 -0.04 2.34 2.26 16pkA1 GLY 54 H 0.01 0.42 -0.49 -0.55 8.43 7.81 16pkA1 GLY 54 HA2 0.01 0.08 0.33 -0.51 4.01 3.91 16pkA1 GLY 54 HA3 0.01 0.02 0.67 -0.51 4.01 4.20 16pkA1 GLY 55 H 0.00 0.45 0.02 -0.55 8.43 8.36 16pkA1 GLY 55 HA2 0.00 0.10 0.94 -0.51 4.01 4.55 16pkA1 GLY 55 HA3 0.00 0.06 0.40 -0.51 4.01 3.96 16pkA1 SER 56 H 0.00 0.62 0.39 -0.55 8.46 8.93 16pkA1 SER 56 HA 0.01 0.16 0.77 -0.75 4.49 4.67 16pkA1 SER 56 HB2 0.01 0.06 0.07 -0.04 3.95 4.04 16pkA1 SER 56 HB3 0.01 0.05 -0.11 -0.04 3.93 3.83 16pkA1 CYS 57 H 0.01 0.69 0.33 -0.55 8.50 8.99 16pkA1 CYS 57 HA 0.00 0.34 1.22 -0.75 4.58 5.38 16pkA1 CYS 57 HB2 0.02 -0.07 0.15 -0.04 2.97 3.02 16pkA1 CYS 57 HB3 0.00 -0.05 -0.07 -0.04 2.97 2.81 16pkA1 VAL 58 H 0.01 0.79 0.26 -0.55 8.24 8.75 16pkA1 VAL 58 HA 0.01 0.14 0.87 -0.75 4.13 4.41 16pkA1 VAL 58 HB 0.05 -0.04 0.05 -0.04 2.12 2.14 16pkA1 VAL 58 HG13 0.05 -0.02 -0.11 -0.04 0.97 0.85 16pkA1 VAL 58 HG23 0.02 0.06 -0.17 -0.04 0.95 0.82 16pkA1 LEU 59 H 0.03 0.82 0.35 -0.55 8.37 9.03 16pkA1 LEU 59 HA -0.04 0.20 0.96 -0.75 4.35 4.72 16pkA1 LEU 59 HB2 0.07 -0.09 0.14 -0.04 1.64 1.73 16pkA1 LEU 59 HB3 -0.11 -0.06 0.02 -0.04 1.64 1.44 16pkA1 LEU 59 HG 0.05 0.16 -0.10 -0.04 1.64 1.70 16pkA1 LEU 59 HD13 0.18 -0.02 -0.13 -0.04 0.93 0.93 16pkA1 LEU 59 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 16pkA1 MET 60 H -0.07 0.63 0.45 -0.55 8.47 8.94 16pkA1 MET 60 HA 0.02 0.16 0.95 -0.75 4.52 4.90 16pkA1 MET 60 HB2 0.03 -0.04 0.08 -0.04 2.15 2.18 16pkA1 MET 60 HB3 0.05 -0.08 0.01 -0.04 2.03 1.97 16pkA1 MET 60 HG2 0.07 0.04 -0.18 -0.04 2.63 2.52 16pkA1 MET 60 HG3 0.05 0.08 -0.33 -0.04 2.56 2.32 16pkA1 MET 60 HE3 0.17 -0.00 -0.22 -0.04 2.10 2.01 16pkA1 SER 61 H 0.03 0.34 0.22 -0.55 8.46 8.50 16pkA1 SER 61 HA 0.01 0.16 0.61 -0.75 4.49 4.52 16pkA1 SER 61 HB2 -0.24 0.09 -0.36 -0.04 3.95 3.39 16pkA1 SER 61 HB3 0.02 0.03 -0.17 -0.04 3.93 3.77 16pkA1 HIS 62 H -0.06 0.22 0.21 -0.55 8.41 8.24 16pkA1 HIS 62 HA -0.03 0.03 0.95 -0.75 4.63 4.82 16pkA1 HIS 62 HB2 0.00 0.07 0.07 -0.04 3.26 3.37 16pkA1 HIS 62 HB3 0.01 -0.03 -0.05 -0.04 3.20 3.09 16pkA1 HIS 62 HD2 0.03 0.29 -0.25 -0.04 6.97 6.99 16pkA1 HIS 62 HE1 0.03 -0.04 -0.05 -0.04 7.75 7.65 16pkA1 LEU 63 H 0.07 0.29 0.13 -0.55 8.37 8.32 16pkA1 LEU 63 HA -0.06 0.04 0.78 -0.75 4.35 4.35 16pkA1 LEU 63 HB2 -0.01 -0.04 -0.26 -0.04 1.64 1.29 16pkA1 LEU 63 HB3 -0.01 0.14 0.03 -0.04 1.64 1.76 16pkA1 LEU 63 HG -0.00 0.04 -0.14 -0.04 1.64 1.51 16pkA1 LEU 63 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 16pkA1 LEU 63 HD23 -0.01 0.09 0.18 -0.04 0.89 1.11 16pkA1 GLY 64 H 0.05 0.09 0.08 -0.55 8.43 8.11 16pkA1 GLY 64 HA2 0.07 0.02 0.30 -0.51 4.01 3.90 16pkA1 GLY 64 HA3 0.07 0.05 0.32 -0.51 4.01 3.93 16pkA1 ARG 65 H 0.06 0.11 0.00 -0.55 8.46 8.08 16pkA1 ARG 65 HA 0.06 0.21 0.83 -0.75 4.34 4.69 16pkA1 ARG 65 HB2 0.04 -0.05 0.15 -0.04 1.90 1.99 16pkA1 ARG 65 HB3 0.03 0.07 0.10 -0.04 1.80 1.96 16pkA1 ARG 65 HG2 0.04 0.08 -0.09 -0.04 1.67 1.65 16pkA1 ARG 65 HG3 0.06 -0.14 -0.36 -0.04 1.67 1.19 16pkA1 ARG 65 HD2 0.03 -0.04 -0.04 -0.04 3.22 3.12 16pkA1 ARG 65 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.18 16pkA1 PRO 66 HA 0.04 0.00 0.54 -0.51 4.44 4.52 16pkA1 PRO 66 HB2 0.17 0.05 -0.03 -0.04 2.28 2.42 16pkA1 PRO 66 HB3 0.23 -0.03 0.06 -0.04 2.02 2.23 16pkA1 PRO 66 HG2 0.17 0.26 -0.17 -0.04 2.03 2.25 16pkA1 PRO 66 HG3 0.27 -0.08 -0.17 -0.04 2.03 2.01 16pkA1 PRO 66 HD2 0.10 0.12 -0.05 -0.04 3.68 3.80 16pkA1 PRO 66 HD3 0.12 0.28 -0.08 -0.04 3.65 3.94 16pkA1 LYS 67 H -0.01 0.05 0.15 -0.55 8.42 8.06 16pkA1 LYS 67 HA 0.01 0.06 0.42 -0.75 4.32 4.04 16pkA1 LYS 67 HB2 -0.02 -0.04 0.16 -0.04 1.87 1.93 16pkA1 LYS 67 HB3 -0.04 -0.07 0.17 -0.04 1.79 1.82 16pkA1 LYS 67 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 16pkA1 LYS 67 HG3 -0.01 0.27 -0.17 -0.04 1.46 1.51 16pkA1 LYS 67 HD2 -0.00 0.01 0.08 -0.04 1.69 1.74 16pkA1 LYS 67 HD3 -0.01 -0.04 0.05 -0.04 1.68 1.64 16pkA1 LYS 67 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.93 16pkA1 LYS 67 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.94 16pkA1 GLY 68 H -0.02 -0.01 -0.08 -0.55 8.43 7.77 16pkA1 GLY 68 HA2 0.02 0.09 0.08 -0.51 4.01 3.69 16pkA1 GLY 68 HA3 0.04 0.15 0.40 -0.51 4.01 4.08 16pkA1 ILE 69 H -0.02 0.37 0.18 -0.55 8.25 8.23 16pkA1 ILE 69 HA 0.00 0.22 0.76 -0.75 4.18 4.41 16pkA1 ILE 69 HB -0.07 -0.00 -0.10 -0.04 1.89 1.68 16pkA1 ILE 69 HG12 0.02 0.07 0.07 -0.04 1.49 1.61 16pkA1 ILE 69 HG13 -0.01 0.05 0.10 -0.04 1.21 1.31 16pkA1 ILE 69 HG23 -0.11 0.06 -0.16 -0.04 0.93 0.68 16pkA1 ILE 69 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 16pkA1 PRO 70 HA 0.09 -0.02 0.68 -0.51 4.44 4.68 16pkA1 PRO 70 HB2 0.04 -0.05 0.09 -0.04 2.28 2.32 16pkA1 PRO 70 HB3 0.04 0.06 0.12 -0.04 2.02 2.20 16pkA1 PRO 70 HG2 0.02 0.11 0.08 -0.04 2.03 2.21 16pkA1 PRO 70 HG3 0.03 0.08 0.04 -0.04 2.03 2.14 16pkA1 PRO 70 HD2 0.03 0.12 0.23 -0.04 3.68 4.01 16pkA1 PRO 70 HD3 0.02 0.25 0.17 -0.04 3.65 4.05 16pkA1 MET 71 H 0.11 0.13 0.22 -0.55 8.47 8.38 16pkA1 MET 71 HA 0.24 0.11 0.33 -0.75 4.52 4.44 16pkA1 MET 71 HB2 0.00 -0.03 0.13 -0.04 2.15 2.21 16pkA1 MET 71 HB3 -0.04 0.11 -0.03 -0.04 2.03 2.03 16pkA1 MET 71 HG2 -0.35 0.07 0.06 -0.04 2.63 2.36 16pkA1 MET 71 HG3 -0.00 -0.14 0.12 -0.04 2.56 2.50 16pkA1 MET 71 HE3 -0.12 0.06 -0.11 -0.04 2.10 1.88 16pkA1 ALA 72 H 0.05 0.04 -0.26 -0.55 8.40 7.69 16pkA1 ALA 72 HA 0.02 0.12 0.43 -0.75 4.34 4.17 16pkA1 ALA 72 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 16pkA1 GLN 73 H 0.06 0.35 -0.27 -0.55 8.47 8.07 16pkA1 GLN 73 HA 0.03 0.11 0.54 -0.75 4.36 4.28 16pkA1 GLN 73 HB2 0.05 0.13 0.06 -0.04 2.15 2.34 16pkA1 GLN 73 HB3 0.03 -0.02 0.10 -0.04 2.02 2.08 16pkA1 GLN 73 HG2 0.02 0.03 0.02 -0.04 2.40 2.43 16pkA1 GLN 73 HG3 0.03 -0.09 0.01 -0.04 2.39 2.29 16pkA1 GLN 73 HE21 0.01 0.04 0.06 -0.04 6.97 7.03 16pkA1 GLN 73 HE22 0.02 -0.04 0.04 -0.04 7.69 7.67 16pkA1 ALA 74 H 0.11 0.40 -0.44 -0.55 8.40 7.93 16pkA1 ALA 74 HA 0.11 -0.02 0.32 -0.75 4.34 4.00 16pkA1 ALA 74 HB3 0.23 0.03 0.08 -0.04 1.41 1.70 16pkA1 GLY 75 H 0.05 0.25 -0.18 -0.55 8.43 8.01 16pkA1 GLY 75 HA2 0.04 0.07 0.33 -0.51 4.01 3.93 16pkA1 GLY 75 HA3 0.03 0.08 0.28 -0.51 4.01 3.89 16pkA1 LYS 76 H 0.03 0.15 -0.17 -0.55 8.42 7.88 16pkA1 LYS 76 HA 0.01 0.05 0.37 -0.75 4.32 4.01 16pkA1 LYS 76 HB2 0.02 0.08 0.16 -0.04 1.87 2.09 16pkA1 LYS 76 HB3 0.01 0.02 -0.04 -0.04 1.79 1.74 16pkA1 LYS 76 HG2 0.01 0.00 0.03 -0.04 1.46 1.46 16pkA1 LYS 76 HG3 0.01 0.02 0.05 -0.04 1.46 1.49 16pkA1 LYS 76 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 16pkA1 LYS 76 HD3 0.01 -0.03 0.02 -0.04 1.68 1.65 16pkA1 LYS 76 HE2 0.02 0.02 0.03 -0.04 2.99 3.02 16pkA1 LYS 76 HE3 0.02 -0.02 0.10 -0.04 2.99 3.05 16pkA1 ILE 77 H 0.03 0.39 -0.13 -0.55 8.25 7.99 16pkA1 ILE 77 HA 0.01 -0.02 0.29 -0.75 4.18 3.70 16pkA1 ILE 77 HB 0.04 0.14 0.05 -0.04 1.89 2.08 16pkA1 ILE 77 HG12 0.02 0.38 0.09 -0.04 1.49 1.95 16pkA1 ILE 77 HG13 0.01 -0.15 -0.10 -0.04 1.21 0.94 16pkA1 ILE 77 HG23 0.00 0.00 -0.46 -0.04 0.93 0.43 16pkA1 ILE 77 HD13 0.00 -0.02 -0.03 -0.04 0.88 0.79 16pkA1 ARG 78 H 0.04 0.63 -0.11 -0.55 8.46 8.46 16pkA1 ARG 78 HA 0.02 0.22 0.42 -0.75 4.34 4.24 16pkA1 ARG 78 HB2 0.03 0.08 0.11 -0.04 1.90 2.08 16pkA1 ARG 78 HB3 0.03 -0.03 0.04 -0.04 1.80 1.79 16pkA1 ARG 78 HG2 0.06 0.01 0.03 -0.04 1.67 1.73 16pkA1 ARG 78 HG3 0.07 0.08 0.06 -0.04 1.67 1.83 16pkA1 ARG 78 HD2 0.06 -0.01 -0.15 -0.04 3.22 3.08 16pkA1 ARG 78 HD3 0.06 -0.00 -0.04 -0.04 3.22 3.19 16pkA1 SER 79 H 0.02 0.47 -0.20 -0.55 8.46 8.19 16pkA1 SER 79 HA 0.01 0.02 0.42 -0.75 4.49 4.18 16pkA1 SER 79 HB2 0.01 0.17 0.20 -0.04 3.95 4.28 16pkA1 SER 79 HB3 0.01 -0.07 0.06 -0.04 3.93 3.89 16pkA1 THR 80 H 0.00 0.36 -0.15 -0.55 8.28 7.94 16pkA1 THR 80 HA -0.00 0.04 0.47 -0.75 4.39 4.15 16pkA1 THR 80 HB -0.00 -0.00 0.06 -0.04 4.32 4.33 16pkA1 THR 80 HG23 -0.01 -0.02 0.08 -0.04 1.22 1.24 16pkA1 GLY 81 H 0.00 0.29 -0.87 -0.55 8.43 7.30 16pkA1 GLY 81 HA2 -0.01 0.10 0.32 -0.51 4.01 3.91 16pkA1 GLY 81 HA3 -0.01 0.04 0.58 -0.51 4.01 4.11 16pkA1 GLY 82 H -0.01 0.23 -0.24 -0.55 8.43 7.86 16pkA1 GLY 82 HA2 -0.06 0.07 0.41 -0.51 4.01 3.92 16pkA1 GLY 82 HA3 -0.03 -0.05 0.19 -0.51 4.01 3.62 16pkA1 VAL 83 H -0.08 0.10 0.09 -0.55 8.24 7.80 16pkA1 VAL 83 HA 0.04 0.26 0.84 -0.75 4.13 4.51 16pkA1 VAL 83 HB 0.04 0.09 -0.00 -0.04 2.12 2.21 16pkA1 VAL 83 HG13 -0.25 -0.02 0.07 -0.04 0.97 0.73 16pkA1 VAL 83 HG23 0.29 -0.03 -0.09 -0.04 0.95 1.08 16pkA1 PRO 84 HA -0.05 -0.01 0.40 -0.51 4.44 4.27 16pkA1 PRO 84 HB2 -0.22 -0.02 0.05 -0.04 2.28 2.04 16pkA1 PRO 84 HB3 0.00 -0.00 -0.02 -0.04 2.02 1.96 16pkA1 PRO 84 HG2 0.21 0.01 0.04 -0.04 2.03 2.25 16pkA1 PRO 84 HG3 0.08 0.09 0.04 -0.04 2.03 2.20 16pkA1 PRO 84 HD2 0.12 0.04 0.15 -0.04 3.68 3.95 16pkA1 PRO 84 HD3 0.06 0.42 0.16 -0.04 3.65 4.25 16pkA1 GLY 85 H -0.12 0.13 0.18 -0.55 8.43 8.07 16pkA1 GLY 85 HA2 -0.21 -0.01 0.28 -0.51 4.01 3.56 16pkA1 GLY 85 HA3 -0.27 0.25 0.53 -0.51 4.01 4.01 16pkA1 PHE 86 H -0.13 0.44 -0.25 -0.55 8.34 7.85 16pkA1 PHE 86 HA -1.44 -0.00 0.23 -0.75 4.62 2.66 16pkA1 PHE 86 HB2 -0.13 0.07 0.05 -0.04 3.15 3.10 16pkA1 PHE 86 HB3 -0.16 -0.00 0.07 -0.04 3.06 2.92 16pkA1 PHE 86 HD2 0.11 0.03 -0.14 -0.04 7.28 7.24 16pkA1 PHE 86 HE2 0.13 -0.03 -0.03 -0.04 7.38 7.40 16pkA1 PHE 86 HZ 0.08 0.03 -0.02 -0.04 7.32 7.37 16pkA1 GLN 87 H -1.36 0.23 0.06 -0.55 8.47 6.85 16pkA1 GLN 87 HA -0.33 0.13 0.72 -0.75 4.36 4.13 16pkA1 GLN 87 HB2 -0.25 0.01 0.10 -0.04 2.15 1.97 16pkA1 GLN 87 HB3 -0.17 -0.09 0.05 -0.04 2.02 1.77 16pkA1 GLN 87 HG2 -0.18 0.10 0.07 -0.04 2.40 2.35 16pkA1 GLN 87 HG3 -0.33 0.20 -0.33 -0.04 2.39 1.89 16pkA1 GLN 87 HE21 -0.03 0.03 0.04 -0.04 6.97 6.97 16pkA1 GLN 87 HE22 -0.07 -0.03 0.04 -0.04 7.69 7.59 16pkA1 GLN 88 H -0.22 0.25 0.11 -0.55 8.47 8.06 16pkA1 GLN 88 HA -0.24 0.07 0.40 -0.75 4.36 3.83 16pkA1 GLN 88 HB2 0.15 0.06 0.14 -0.04 2.15 2.46 16pkA1 GLN 88 HB3 0.01 -0.02 0.09 -0.04 2.02 2.06 16pkA1 GLN 88 HG2 0.08 0.05 -0.01 -0.04 2.40 2.48 16pkA1 GLN 88 HG3 0.05 -0.01 -0.13 -0.04 2.39 2.27 16pkA1 GLN 88 HE21 0.19 0.02 0.02 -0.04 6.97 7.17 16pkA1 GLN 88 HE22 0.10 0.00 0.02 -0.04 7.69 7.77 16pkA1 LYS 89 H -0.08 0.08 -0.19 -0.55 8.42 7.67 16pkA1 LYS 89 HA -0.01 0.06 0.41 -0.75 4.32 4.02 16pkA1 LYS 89 HB2 -0.03 -0.03 0.03 -0.04 1.87 1.80 16pkA1 LYS 89 HB3 -0.00 0.04 -0.01 -0.04 1.79 1.78 16pkA1 LYS 89 HG2 -0.00 -0.01 0.05 -0.04 1.46 1.46 16pkA1 LYS 89 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 16pkA1 LYS 89 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 16pkA1 LYS 89 HD3 -0.00 0.02 0.01 -0.04 1.68 1.67 16pkA1 LYS 89 HE2 0.00 0.03 0.03 -0.04 2.99 3.01 16pkA1 LYS 89 HE3 0.00 -0.02 0.04 -0.04 2.99 2.98 16pkA1 ALA 90 H -0.05 0.36 -0.38 -0.55 8.40 7.77 16pkA1 ALA 90 HA 0.03 0.24 0.90 -0.75 4.34 4.76 16pkA1 ALA 90 HB3 0.15 0.01 0.03 -0.04 1.41 1.55 16pkA1 THR 91 H -0.00 0.35 -0.17 -0.55 8.28 7.91 16pkA1 THR 91 HA 0.13 0.04 0.64 -0.75 4.39 4.45 16pkA1 THR 91 HB 0.14 0.03 0.09 -0.04 4.32 4.53 16pkA1 THR 91 HG23 0.07 0.11 0.06 -0.04 1.22 1.42 16pkA1 LEU 92 H 0.16 0.10 0.19 -0.55 8.37 8.27 16pkA1 LEU 92 HA -0.02 0.21 0.63 -0.75 4.35 4.42 16pkA1 LEU 92 HB2 0.29 -0.01 0.05 -0.04 1.64 1.93 16pkA1 LEU 92 HB3 0.16 0.02 0.03 -0.04 1.64 1.81 16pkA1 LEU 92 HG 0.01 -0.01 -0.12 -0.04 1.64 1.47 16pkA1 LEU 92 HD13 0.11 -0.00 -0.25 -0.04 0.93 0.75 16pkA1 LEU 92 HD23 0.09 0.01 -0.15 -0.04 0.89 0.80 16pkA1 LYS 93 H -0.25 0.05 -0.24 -0.55 8.42 7.43 16pkA1 LYS 93 HA -1.58 0.07 0.28 -0.75 4.32 2.33 16pkA1 LYS 93 HB2 -0.47 -0.02 0.07 -0.04 1.87 1.41 16pkA1 LYS 93 HB3 -0.19 0.07 0.02 -0.04 1.79 1.65 16pkA1 LYS 93 HG2 -0.25 -0.01 -0.17 -0.04 1.46 0.99 16pkA1 LYS 93 HG3 -0.38 0.01 0.03 -0.04 1.46 1.07 16pkA1 LYS 93 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 16pkA1 LYS 93 HD3 -0.03 0.04 -0.04 -0.04 1.68 1.61 16pkA1 LYS 93 HE2 0.16 -0.05 -0.00 -0.04 2.99 3.06 16pkA1 LYS 93 HE3 0.07 0.02 -0.00 -0.04 2.99 3.04 16pkA1 PRO 94 HA -0.11 0.11 0.55 -0.51 4.44 4.48 16pkA1 PRO 94 HB2 -0.07 -0.03 -0.01 -0.04 2.28 2.13 16pkA1 PRO 94 HB3 -0.06 0.15 0.10 -0.04 2.02 2.17 16pkA1 PRO 94 HG2 -0.07 -0.01 -0.08 -0.04 2.03 1.82 16pkA1 PRO 94 HG3 -0.04 0.09 -0.06 -0.04 2.03 1.97 16pkA1 PRO 94 HD2 -0.11 0.05 -0.36 -0.04 3.68 3.22 16pkA1 PRO 94 HD3 -0.08 0.13 -0.01 -0.04 3.65 3.65 16pkA1 VAL 95 H -0.14 0.27 -0.39 -0.55 8.24 7.43 16pkA1 VAL 95 HA -0.17 0.00 0.41 -0.75 4.13 3.62 16pkA1 VAL 95 HB -0.06 0.18 0.13 -0.04 2.12 2.32 16pkA1 VAL 95 HG13 -0.42 -0.02 -0.08 -0.04 0.97 0.42 16pkA1 VAL 95 HG23 -0.08 0.01 0.02 -0.04 0.95 0.86 16pkA1 ALA 96 H -0.17 0.41 -0.17 -0.55 8.40 7.92 16pkA1 ALA 96 HA 0.01 0.02 0.30 -0.75 4.34 3.92 16pkA1 ALA 96 HB3 -0.01 0.06 0.01 -0.04 1.41 1.43 16pkA1 LYS 97 H -0.11 0.32 -0.20 -0.55 8.42 7.87 16pkA1 LYS 97 HA -0.04 0.06 0.40 -0.75 4.32 4.00 16pkA1 LYS 97 HB2 -0.06 0.01 0.13 -0.04 1.87 1.90 16pkA1 LYS 97 HB3 -0.07 0.09 0.17 -0.04 1.79 1.93 16pkA1 LYS 97 HG2 -0.04 -0.00 -0.18 -0.04 1.46 1.20 16pkA1 LYS 97 HG3 -0.03 -0.00 0.04 -0.04 1.46 1.43 16pkA1 LYS 97 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 16pkA1 LYS 97 HD3 -0.04 -0.01 0.02 -0.04 1.68 1.61 16pkA1 LYS 97 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.94 16pkA1 LYS 97 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.92 16pkA1 ARG 98 H -0.09 0.53 -0.07 -0.55 8.46 8.27 16pkA1 ARG 98 HA -0.06 0.04 0.48 -0.75 4.34 4.04 16pkA1 ARG 98 HB2 -0.08 0.00 0.13 -0.04 1.90 1.91 16pkA1 ARG 98 HB3 -0.14 0.04 0.16 -0.04 1.80 1.83 16pkA1 ARG 98 HG2 -0.09 0.00 -0.00 -0.04 1.67 1.54 16pkA1 ARG 98 HG3 -0.10 0.01 -0.17 -0.04 1.67 1.37 16pkA1 ARG 98 HD2 -0.04 0.00 -0.00 -0.04 3.22 3.13 16pkA1 ARG 98 HD3 -0.05 0.00 0.10 -0.04 3.22 3.23 16pkA1 LEU 99 H -0.13 0.67 -0.16 -0.55 8.37 8.21 16pkA1 LEU 99 HA -0.10 -0.03 0.35 -0.75 4.35 3.81 16pkA1 LEU 99 HB2 -0.22 -0.06 0.06 -0.04 1.64 1.38 16pkA1 LEU 99 HB3 -0.04 0.15 0.11 -0.04 1.64 1.82 16pkA1 LEU 99 HG 0.03 0.07 -0.23 -0.04 1.64 1.47 16pkA1 LEU 99 HD13 0.02 -0.03 -0.03 -0.04 0.93 0.86 16pkA1 LEU 99 HD23 0.19 -0.02 -0.12 -0.04 0.89 0.90 16pkA1 SER 100 H -0.03 0.49 -0.17 -0.55 8.46 8.21 16pkA1 SER 100 HA 0.00 0.17 0.37 -0.75 4.49 4.28 16pkA1 SER 100 HB2 0.00 -0.05 0.15 -0.04 3.95 4.02 16pkA1 SER 100 HB3 -0.01 0.09 0.17 -0.04 3.93 4.14 16pkA1 GLU 101 H -0.03 0.42 -0.20 -0.55 8.60 8.25 16pkA1 GLU 101 HA -0.01 0.02 0.43 -0.75 4.29 3.97 16pkA1 GLU 101 HB2 -0.03 0.12 0.20 -0.04 2.09 2.34 16pkA1 GLU 101 HB3 -0.02 -0.05 0.04 -0.04 1.99 1.91 16pkA1 GLU 101 HG2 -0.02 -0.04 0.04 -0.04 2.34 2.28 16pkA1 GLU 101 HG3 -0.02 0.18 0.10 -0.04 2.34 2.56 16pkA1 LEU 102 H -0.03 0.45 -0.16 -0.55 8.37 8.08 16pkA1 LEU 102 HA -0.02 0.04 0.47 -0.75 4.35 4.09 16pkA1 LEU 102 HB2 -0.04 0.06 0.11 -0.04 1.64 1.73 16pkA1 LEU 102 HB3 -0.02 -0.04 -0.01 -0.04 1.64 1.52 16pkA1 LEU 102 HG -0.04 0.07 0.01 -0.04 1.64 1.64 16pkA1 LEU 102 HD13 -0.07 -0.05 -0.13 -0.04 0.93 0.64 16pkA1 LEU 102 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.80 16pkA1 LEU 103 H -0.01 0.66 -0.02 -0.55 8.37 8.45 16pkA1 LEU 103 HA 0.01 0.04 0.55 -0.75 4.35 4.19 16pkA1 LEU 103 HB2 0.01 0.09 0.04 -0.04 1.64 1.74 16pkA1 LEU 103 HB3 0.02 -0.00 -0.07 -0.04 1.64 1.54 16pkA1 LEU 103 HG 0.02 -0.03 -0.03 -0.04 1.64 1.56 16pkA1 LEU 103 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 16pkA1 LEU 103 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 16pkA1 LEU 104 H -0.00 0.32 -0.37 -0.55 8.37 7.77 16pkA1 LEU 104 HA -0.00 -0.00 0.31 -0.75 4.35 3.90 16pkA1 LEU 104 HB2 0.00 0.20 -0.09 -0.04 1.64 1.72 16pkA1 LEU 104 HB3 0.00 -0.10 0.23 -0.04 1.64 1.73 16pkA1 LEU 104 HG -0.00 -0.09 -0.01 -0.04 1.64 1.49 16pkA1 LEU 104 HD13 -0.00 0.00 0.06 -0.04 0.93 0.95 16pkA1 LEU 104 HD23 -0.00 -0.02 -0.24 -0.04 0.89 0.59 16pkA1 ARG 105 H 0.01 0.37 0.00 -0.55 8.46 8.28 16pkA1 ARG 105 HA 0.01 0.07 0.44 -0.75 4.34 4.10 16pkA1 ARG 105 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 16pkA1 ARG 105 HB3 0.01 0.14 -0.15 -0.04 1.80 1.75 16pkA1 ARG 105 HG2 0.02 -0.16 -0.22 -0.04 1.67 1.27 16pkA1 ARG 105 HG3 0.02 0.14 -0.22 -0.04 1.67 1.57 16pkA1 ARG 105 HD2 0.01 0.08 -0.11 -0.04 3.22 3.16 16pkA1 ARG 105 HD3 0.02 -0.12 -0.10 -0.04 3.22 2.98 16pkA1 PRO 106 HA 0.01 0.01 0.42 -0.51 4.44 4.37 16pkA1 PRO 106 HB2 0.02 0.02 0.01 -0.04 2.28 2.28 16pkA1 PRO 106 HB3 0.02 -0.02 0.05 -0.04 2.02 2.03 16pkA1 PRO 106 HG2 0.01 0.05 0.06 -0.04 2.03 2.11 16pkA1 PRO 106 HG3 0.01 0.02 0.04 -0.04 2.03 2.05 16pkA1 PRO 106 HD2 0.01 0.15 0.19 -0.04 3.68 3.99 16pkA1 PRO 106 HD3 0.01 0.14 0.20 -0.04 3.65 3.96 16pkA1 VAL 107 H 0.03 0.16 0.11 -0.55 8.24 7.99 16pkA1 VAL 107 HA 0.04 0.34 0.80 -0.75 4.13 4.56 16pkA1 VAL 107 HB 0.04 0.00 0.12 -0.04 2.12 2.23 16pkA1 VAL 107 HG13 0.09 -0.04 -0.26 -0.04 0.97 0.73 16pkA1 VAL 107 HG23 0.03 0.03 -0.25 -0.04 0.95 0.72 16pkA1 THR 108 H 0.05 0.57 0.24 -0.55 8.28 8.59 16pkA1 THR 108 HA 0.07 0.06 0.73 -0.75 4.39 4.50 16pkA1 THR 108 HB 0.02 0.01 0.14 -0.04 4.32 4.45 16pkA1 THR 108 HG23 0.02 -0.00 -0.16 -0.04 1.22 1.03 16pkA1 PHE 109 H 0.20 0.17 0.19 -0.55 8.34 8.35 16pkA1 PHE 109 HA 0.03 0.22 0.76 -0.75 4.62 4.87 16pkA1 PHE 109 HB2 0.03 0.02 0.05 -0.04 3.15 3.21 16pkA1 PHE 109 HB3 0.03 -0.00 0.14 -0.04 3.06 3.18 16pkA1 PHE 109 HD2 0.05 0.07 -0.12 -0.04 7.28 7.24 16pkA1 PHE 109 HE2 0.08 0.01 -0.22 -0.04 7.38 7.21 16pkA1 PHE 109 HZ 0.10 -0.20 -0.03 -0.04 7.32 7.15 16pkA1 ALA 110 H -0.34 0.70 0.21 -0.55 8.40 8.42 16pkA1 ALA 110 HA -0.20 0.19 0.73 -0.75 4.34 4.31 16pkA1 ALA 110 HB3 -0.17 -0.00 0.02 -0.04 1.41 1.22 16pkA1 PRO 111 HA -0.42 -0.02 0.37 -0.51 4.44 3.86 16pkA1 PRO 111 HB2 0.01 0.03 0.04 -0.04 2.28 2.32 16pkA1 PRO 111 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 16pkA1 PRO 111 HG2 -0.05 0.05 0.04 -0.04 2.03 2.04 16pkA1 PRO 111 HG3 -0.01 0.09 0.07 -0.04 2.03 2.13 16pkA1 PRO 111 HD2 -0.13 0.11 0.26 -0.04 3.68 3.89 16pkA1 PRO 111 HD3 -0.12 0.28 0.10 -0.04 3.65 3.87 16pkA1 ASP 112 H -0.09 0.22 -0.52 -0.55 8.40 7.48 16pkA1 ASP 112 HA 0.14 0.14 0.80 -0.75 4.63 4.96 16pkA1 ASP 112 HB2 0.08 0.11 -0.16 -0.04 2.71 2.70 16pkA1 ASP 112 HB3 0.06 0.08 0.05 -0.04 2.70 2.85 16pkA1 CYS 113 H 0.17 0.23 0.01 -0.55 8.50 8.37 16pkA1 CYS 113 HA 0.08 0.10 0.25 -0.75 4.58 4.25 16pkA1 CYS 113 HB2 0.11 0.02 0.07 -0.04 2.97 3.13 16pkA1 CYS 113 HB3 0.08 0.29 0.00 -0.04 2.97 3.30 16pkA1 LEU 114 H 0.23 0.04 -0.39 -0.55 8.37 7.70 16pkA1 LEU 114 HA 0.06 0.28 0.79 -0.75 4.35 4.73 16pkA1 LEU 114 HB2 -0.25 -0.02 0.02 -0.04 1.64 1.35 16pkA1 LEU 114 HB3 -0.20 0.04 0.15 -0.04 1.64 1.59 16pkA1 LEU 114 HG -0.42 -0.06 -0.10 -0.04 1.64 1.01 16pkA1 LEU 114 HD13 -0.85 -0.01 0.02 -0.04 0.93 0.05 16pkA1 LEU 114 HD23 -0.13 0.05 -0.10 -0.04 0.89 0.67 16pkA1 ASN 115 H 0.12 0.46 -0.42 -0.55 8.53 8.14 16pkA1 ASN 115 HA 0.10 0.16 0.78 -0.75 4.76 5.05 16pkA1 ASN 115 HB2 0.09 -0.02 -0.19 -0.04 2.88 2.72 16pkA1 ASN 115 HB3 0.07 -0.00 0.11 -0.04 2.79 2.93 16pkA1 ASN 115 HD21 0.03 0.04 0.01 -0.04 7.03 7.07 16pkA1 ASN 115 HD22 0.04 0.00 0.03 -0.04 7.74 7.77 16pkA1 ALA 116 H 0.16 0.24 -0.13 -0.55 8.40 8.13 16pkA1 ALA 116 HA -0.11 0.17 0.88 -0.75 4.34 4.53 16pkA1 ALA 116 HB3 -0.32 0.05 -0.01 -0.04 1.41 1.08 16pkA1 ALA 117 H 0.04 0.11 -0.07 -0.55 8.40 7.93 16pkA1 ALA 117 HA -0.03 0.17 0.27 -0.75 4.34 4.00 16pkA1 ALA 117 HB3 0.11 0.03 0.04 -0.04 1.41 1.55 16pkA1 ASP 118 H -0.03 0.04 -0.26 -0.55 8.40 7.60 16pkA1 ASP 118 HA -0.02 0.14 0.35 -0.75 4.63 4.35 16pkA1 ASP 118 HB2 -0.01 0.00 0.03 -0.04 2.71 2.70 16pkA1 ASP 118 HB3 -0.03 -0.05 0.04 -0.04 2.70 2.62 16pkA1 VAL 119 H -0.08 0.05 -0.10 -0.55 8.24 7.57 16pkA1 VAL 119 HA -0.04 0.07 0.35 -0.75 4.13 3.76 16pkA1 VAL 119 HB -0.06 -0.04 0.07 -0.04 2.12 2.05 16pkA1 VAL 119 HG13 -0.14 0.02 -0.03 -0.04 0.97 0.78 16pkA1 VAL 119 HG23 -0.04 0.01 -0.10 -0.04 0.95 0.78 16pkA1 VAL 120 H -0.18 0.46 -0.27 -0.55 8.24 7.70 16pkA1 VAL 120 HA -0.09 0.00 0.27 -0.75 4.13 3.56 16pkA1 VAL 120 HB -0.27 0.05 0.05 -0.04 2.12 1.91 16pkA1 VAL 120 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.85 16pkA1 VAL 120 HG23 -0.43 -0.03 -0.03 -0.04 0.95 0.42 16pkA1 SER 121 H -0.05 0.39 -0.18 -0.55 8.46 8.07 16pkA1 SER 121 HA -0.00 0.06 0.35 -0.75 4.49 4.14 16pkA1 SER 121 HB2 0.00 -0.07 0.07 -0.04 3.95 3.92 16pkA1 SER 121 HB3 0.00 0.02 0.14 -0.04 3.93 4.05 16pkA1 LYS 122 H -0.03 0.32 -0.33 -0.55 8.42 7.83 16pkA1 LYS 122 HA -0.01 0.08 0.53 -0.75 4.32 4.17 16pkA1 LYS 122 HB2 -0.02 0.06 0.06 -0.04 1.87 1.93 16pkA1 LYS 122 HB3 -0.01 -0.08 0.11 -0.04 1.79 1.78 16pkA1 LYS 122 HG2 -0.01 -0.03 -0.03 -0.04 1.46 1.36 16pkA1 LYS 122 HG3 -0.01 0.14 -0.00 -0.04 1.46 1.54 16pkA1 LYS 122 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.59 16pkA1 LYS 122 HD3 -0.01 -0.07 -0.06 -0.04 1.68 1.50 16pkA1 LYS 122 HE2 -0.02 0.00 -0.28 -0.04 2.99 2.65 16pkA1 LYS 122 HE3 -0.02 0.06 -0.03 -0.04 2.99 2.97 16pkA1 MET 123 H -0.02 0.40 -0.47 -0.55 8.47 7.84 16pkA1 MET 123 HA -0.01 -0.06 0.44 -0.75 4.52 4.14 16pkA1 MET 123 HB2 -0.01 0.19 0.06 -0.04 2.15 2.35 16pkA1 MET 123 HB3 -0.00 -0.05 -0.10 -0.04 2.03 1.83 16pkA1 MET 123 HG2 -0.02 -0.12 -0.10 -0.04 2.63 2.36 16pkA1 MET 123 HG3 -0.03 0.19 0.03 -0.04 2.56 2.71 16pkA1 MET 123 HE3 0.00 -0.02 -0.25 -0.04 2.10 1.79 16pkA1 SER 124 H 0.00 0.08 0.17 -0.55 8.46 8.17 16pkA1 SER 124 HA 0.00 0.23 0.83 -0.75 4.49 4.80 16pkA1 SER 124 HB2 0.00 -0.03 -0.00 -0.04 3.95 3.88 16pkA1 SER 124 HB3 0.00 0.03 0.10 -0.04 3.93 4.02 16pkA1 PRO 125 HA 0.01 0.02 0.09 -0.51 4.44 4.05 16pkA1 PRO 125 HB2 0.01 -0.05 0.08 -0.04 2.28 2.28 16pkA1 PRO 125 HB3 0.01 0.28 0.04 -0.04 2.02 2.30 16pkA1 PRO 125 HG2 0.01 -0.00 0.12 -0.04 2.03 2.11 16pkA1 PRO 125 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 16pkA1 PRO 125 HD2 0.00 0.06 0.19 -0.04 3.68 3.90 16pkA1 PRO 125 HD3 0.00 0.17 0.17 -0.04 3.65 3.96 16pkA1 GLY 126 H 0.01 0.60 0.27 -0.55 8.43 8.76 16pkA1 GLY 126 HA2 0.01 0.00 0.41 -0.51 4.01 3.92 16pkA1 GLY 126 HA3 0.01 0.11 0.68 -0.51 4.01 4.30 16pkA1 ASP 127 H 0.01 0.48 -0.04 -0.55 8.40 8.30 16pkA1 ASP 127 HA 0.01 0.12 0.64 -0.75 4.63 4.65 16pkA1 ASP 127 HB2 0.00 0.08 0.11 -0.04 2.71 2.87 16pkA1 ASP 127 HB3 0.01 -0.06 -0.04 -0.04 2.70 2.57 16pkA1 VAL 128 H 0.02 0.25 0.19 -0.55 8.24 8.15 16pkA1 VAL 128 HA 0.03 0.18 1.03 -0.75 4.13 4.61 16pkA1 VAL 128 HB 0.04 0.14 0.18 -0.04 2.12 2.43 16pkA1 VAL 128 HG13 0.07 -0.04 -0.17 -0.04 0.97 0.78 16pkA1 VAL 128 HG23 0.03 0.02 -0.20 -0.04 0.95 0.76 16pkA1 VAL 129 H 0.03 0.85 0.39 -0.55 8.24 8.96 16pkA1 VAL 129 HA 0.04 0.25 1.02 -0.75 4.13 4.69 16pkA1 VAL 129 HB -0.01 0.04 0.13 -0.04 2.12 2.23 16pkA1 VAL 129 HG13 -0.04 -0.02 -0.24 -0.04 0.97 0.62 16pkA1 VAL 129 HG23 -0.02 -0.01 -0.18 -0.04 0.95 0.70 16pkA1 LEU 130 H 0.11 0.58 0.18 -0.55 8.37 8.70 16pkA1 LEU 130 HA 0.11 0.14 0.97 -0.75 4.35 4.82 16pkA1 LEU 130 HB2 0.22 0.01 -0.09 -0.04 1.64 1.75 16pkA1 LEU 130 HB3 0.30 -0.05 0.03 -0.04 1.64 1.87 16pkA1 LEU 130 HG 0.34 0.10 -0.34 -0.04 1.64 1.70 16pkA1 LEU 130 HD13 0.24 0.02 -0.12 -0.04 0.93 1.03 16pkA1 LEU 130 HD23 0.24 -0.03 -0.16 -0.04 0.89 0.89 16pkA1 LEU 131 H 0.05 0.60 0.23 -0.55 8.37 8.71 16pkA1 LEU 131 HA -0.12 0.06 0.64 -0.75 4.35 4.18 16pkA1 LEU 131 HB2 0.04 -0.01 0.14 -0.04 1.64 1.77 16pkA1 LEU 131 HB3 0.02 -0.11 0.10 -0.04 1.64 1.61 16pkA1 LEU 131 HG 0.03 0.11 -0.02 -0.04 1.64 1.72 16pkA1 LEU 131 HD13 0.16 0.02 -0.02 -0.04 0.93 1.04 16pkA1 LEU 131 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 16pkA1 GLU 132 H -0.17 0.28 0.07 -0.55 8.60 8.24 16pkA1 GLU 132 HA 0.19 -0.04 0.41 -0.75 4.29 4.09 16pkA1 GLU 132 HB2 -0.14 0.06 0.00 -0.04 2.09 1.96 16pkA1 GLU 132 HB3 0.01 -0.18 -0.15 -0.04 1.99 1.63 16pkA1 GLU 132 HG2 0.38 0.20 0.06 -0.04 2.34 2.93 16pkA1 GLU 132 HG3 -0.29 0.07 0.01 -0.04 2.34 2.09 16pkA1 ASN 133 H -0.20 0.01 0.16 -0.55 8.53 7.95 16pkA1 ASN 133 HA -0.12 0.17 0.50 -0.75 4.76 4.56 16pkA1 ASN 133 HB2 -0.57 0.12 0.24 -0.04 2.88 2.63 16pkA1 ASN 133 HB3 -1.83 -0.03 0.14 -0.04 2.79 1.02 16pkA1 ASN 133 HD21 0.02 0.38 0.22 -0.04 7.03 7.60 16pkA1 ASN 133 HD22 -0.16 0.55 0.21 -0.04 7.74 8.30 16pkA1 VAL 134 H 0.00 0.56 0.40 -0.55 8.24 8.65 16pkA1 VAL 134 HA 0.11 0.11 0.50 -0.75 4.13 4.10 16pkA1 VAL 134 HB 0.08 -0.06 0.10 -0.04 2.12 2.19 16pkA1 VAL 134 HG13 0.06 0.03 0.07 -0.04 0.97 1.09 16pkA1 VAL 134 HG23 0.07 0.05 -0.15 -0.04 0.95 0.88 16pkA1 ARG 135 H 0.01 0.07 -0.22 -0.55 8.46 7.76 16pkA1 ARG 135 HA 0.09 0.20 0.66 -0.75 4.34 4.53 16pkA1 ARG 135 HB2 0.08 -0.04 0.04 -0.04 1.90 1.94 16pkA1 ARG 135 HB3 0.08 0.15 0.08 -0.04 1.80 2.06 16pkA1 ARG 135 HG2 -0.00 0.03 -0.02 -0.04 1.67 1.63 16pkA1 ARG 135 HG3 0.01 -0.13 -0.09 -0.04 1.67 1.41 16pkA1 ARG 135 HD2 -0.05 0.04 -0.02 -0.04 3.22 3.15 16pkA1 ARG 135 HD3 -0.06 0.08 0.00 -0.04 3.22 3.20 16pkA1 PHE 136 H 0.12 0.32 -0.60 -0.55 8.34 7.63 16pkA1 PHE 136 HA -0.08 0.09 0.53 -0.75 4.62 4.41 16pkA1 PHE 136 HB2 -0.10 0.09 0.02 -0.04 3.15 3.12 16pkA1 PHE 136 HB3 -0.25 0.21 0.10 -0.04 3.06 3.07 16pkA1 PHE 136 HD2 0.02 0.02 -0.16 -0.04 7.28 7.11 16pkA1 PHE 136 HE2 0.08 -0.02 -0.03 -0.04 7.38 7.38 16pkA1 PHE 136 HZ -0.26 0.02 -0.21 -0.04 7.32 6.83 16pkA1 TYR 137 H 0.21 0.32 -0.30 -0.55 8.29 7.96 16pkA1 TYR 137 HA 0.08 0.26 1.00 -0.75 4.56 5.15 16pkA1 TYR 137 HB2 0.06 0.11 0.14 -0.04 3.06 3.33 16pkA1 TYR 137 HB3 0.04 -0.18 0.04 -0.04 2.98 2.84 16pkA1 TYR 137 HD2 0.07 0.00 -0.07 -0.04 7.15 7.12 16pkA1 TYR 137 HE2 0.08 -0.10 -0.06 -0.04 6.85 6.74 16pkA1 LYS 138 H 0.13 0.57 0.07 -0.55 8.42 8.63 16pkA1 LYS 138 HA 0.06 0.22 0.30 -0.75 4.32 4.14 16pkA1 LYS 138 HB2 0.06 -0.11 -0.15 -0.04 1.87 1.63 16pkA1 LYS 138 HB3 0.04 -0.00 -0.10 -0.04 1.79 1.69 16pkA1 LYS 138 HG2 0.03 0.21 -0.09 -0.04 1.46 1.57 16pkA1 LYS 138 HG3 0.03 -0.09 -0.64 -0.04 1.46 0.72 16pkA1 LYS 138 HD2 0.02 -0.10 -0.15 -0.04 1.69 1.43 16pkA1 LYS 138 HD3 0.02 -0.03 -0.08 -0.04 1.68 1.54 16pkA1 LYS 138 HE2 0.01 0.09 -0.08 -0.04 2.99 2.97 16pkA1 LYS 138 HE3 0.01 0.20 -0.17 -0.04 2.99 2.98 16pkA1 GLU 139 H 0.11 0.06 -0.19 -0.55 8.60 8.03 16pkA1 GLU 139 HA 0.02 0.06 0.28 -0.75 4.29 3.90 16pkA1 GLU 139 HB2 -0.00 0.14 -0.12 -0.04 2.09 2.07 16pkA1 GLU 139 HB3 0.00 -0.05 0.06 -0.04 1.99 1.97 16pkA1 GLU 139 HG2 0.06 0.01 0.05 -0.04 2.34 2.42 16pkA1 GLU 139 HG3 -0.01 0.10 0.07 -0.04 2.34 2.46 16pkA1 GLU 140 H 0.08 0.41 -0.46 -0.55 8.60 8.09 16pkA1 GLU 140 HA 0.01 -0.08 0.41 -0.75 4.29 3.88 16pkA1 GLU 140 HB2 0.10 0.29 0.20 -0.04 2.09 2.63 16pkA1 GLU 140 HB3 0.03 0.02 0.05 -0.04 1.99 2.05 16pkA1 GLU 140 HG2 0.04 -0.06 0.06 -0.04 2.34 2.34 16pkA1 GLU 140 HG3 0.06 -0.00 -0.23 -0.04 2.34 2.12 16pkA1 GLY 141 H 0.01 0.28 -0.15 -0.55 8.43 8.02 16pkA1 GLY 141 HA2 -0.04 0.21 0.84 -0.51 4.01 4.51 16pkA1 GLY 141 HA3 -0.04 -0.01 0.31 -0.51 4.01 3.77 16pkA1 SER 142 H -0.01 0.26 -0.48 -0.55 8.46 7.68 16pkA1 SER 142 HA -0.01 0.05 0.35 -0.75 4.49 4.13 16pkA1 SER 142 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 16pkA1 SER 142 HB3 -0.01 0.11 0.07 -0.04 3.93 4.05 16pkA1 LYS 143 H -0.02 0.10 0.18 -0.55 8.42 8.13 16pkA1 LYS 143 HA -0.03 0.20 0.52 -0.75 4.32 4.26 16pkA1 LYS 143 HB2 -0.02 -0.05 0.09 -0.04 1.87 1.86 16pkA1 LYS 143 HB3 -0.02 0.02 0.11 -0.04 1.79 1.86 16pkA1 LYS 143 HG2 -0.03 0.06 0.04 -0.04 1.46 1.49 16pkA1 LYS 143 HG3 -0.02 0.00 0.07 -0.04 1.46 1.47 16pkA1 LYS 143 HD2 -0.02 -0.03 0.04 -0.04 1.69 1.64 16pkA1 LYS 143 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 16pkA1 LYS 143 HE2 -0.03 0.02 0.02 -0.04 2.99 2.96 16pkA1 LYS 143 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 16pkA1 LYS 144 H -0.02 -0.02 -0.21 -0.55 8.42 7.63 16pkA1 LYS 144 HA -0.02 0.21 0.68 -0.75 4.32 4.43 16pkA1 LYS 144 HB2 -0.01 -0.09 0.10 -0.04 1.87 1.83 16pkA1 LYS 144 HB3 -0.01 -0.04 0.01 -0.04 1.79 1.70 16pkA1 LYS 144 HG2 -0.01 0.05 0.01 -0.04 1.46 1.47 16pkA1 LYS 144 HG3 -0.01 0.11 -0.03 -0.04 1.46 1.49 16pkA1 LYS 144 HD2 -0.01 -0.21 0.07 -0.04 1.69 1.49 16pkA1 LYS 144 HD3 -0.01 0.02 0.03 -0.04 1.68 1.68 16pkA1 LYS 144 HE2 -0.01 0.06 -0.01 -0.04 2.99 2.99 16pkA1 LYS 144 HE3 -0.01 0.07 -0.07 -0.04 2.99 2.94 16pkA1 ALA 145 H -0.02 0.27 0.15 -0.55 8.40 8.25 16pkA1 ALA 145 HA -0.03 0.12 0.29 -0.75 4.34 3.96 16pkA1 ALA 145 HB3 -0.03 0.05 0.07 -0.04 1.41 1.46 16pkA1 LYS 146 H -0.02 0.12 -0.14 -0.55 8.42 7.82 16pkA1 LYS 146 HA -0.03 0.12 0.31 -0.75 4.32 3.97 16pkA1 LYS 146 HB2 -0.02 -0.05 0.06 -0.04 1.87 1.83 16pkA1 LYS 146 HB3 -0.02 0.03 -0.07 -0.04 1.79 1.69 16pkA1 LYS 146 HG2 -0.02 0.05 0.02 -0.04 1.46 1.47 16pkA1 LYS 146 HG3 -0.02 0.01 0.01 -0.04 1.46 1.42 16pkA1 LYS 146 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 16pkA1 LYS 146 HD3 -0.02 0.07 -0.01 -0.04 1.68 1.68 16pkA1 LYS 146 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 16pkA1 LYS 146 HE3 -0.01 -0.07 0.01 -0.04 2.99 2.87 16pkA1 ASP 147 H -0.02 0.12 -0.46 -0.55 8.40 7.50 16pkA1 ASP 147 HA -0.02 0.02 0.40 -0.75 4.63 4.28 16pkA1 ASP 147 HB2 -0.01 0.20 0.15 -0.04 2.71 3.01 16pkA1 ASP 147 HB3 -0.01 -0.02 0.04 -0.04 2.70 2.67 16pkA1 ARG 148 H -0.03 0.45 -0.08 -0.55 8.46 8.25 16pkA1 ARG 148 HA -0.03 0.05 0.40 -0.75 4.34 4.00 16pkA1 ARG 148 HB2 -0.04 0.10 0.04 -0.04 1.90 1.97 16pkA1 ARG 148 HB3 -0.04 -0.14 -0.11 -0.04 1.80 1.46 16pkA1 ARG 148 HG2 -0.03 0.08 -0.02 -0.04 1.67 1.66 16pkA1 ARG 148 HG3 -0.03 0.13 -0.10 -0.04 1.67 1.63 16pkA1 ARG 148 HD2 -0.04 -0.27 -0.36 -0.04 3.22 2.51 16pkA1 ARG 148 HD3 -0.04 0.37 -0.28 -0.04 3.22 3.23 16pkA1 GLU 149 H -0.04 0.72 -0.12 -0.55 8.60 8.61 16pkA1 GLU 149 HA -0.06 0.04 0.34 -0.75 4.29 3.86 16pkA1 GLU 149 HB2 -0.04 0.04 0.03 -0.04 2.09 2.07 16pkA1 GLU 149 HB3 -0.04 0.03 -0.02 -0.04 1.99 1.92 16pkA1 GLU 149 HG2 -0.04 0.53 -0.10 -0.04 2.34 2.69 16pkA1 GLU 149 HG3 -0.03 -0.07 -0.18 -0.04 2.34 2.01 16pkA1 ALA 150 H -0.04 0.49 -0.20 -0.55 8.40 8.10 16pkA1 ALA 150 HA -0.06 0.08 0.43 -0.75 4.34 4.04 16pkA1 ALA 150 HB3 -0.04 0.01 0.12 -0.04 1.41 1.46 16pkA1 MET 151 H -0.06 0.40 -0.12 -0.55 8.47 8.14 16pkA1 MET 151 HA -0.13 0.04 0.46 -0.75 4.52 4.14 16pkA1 MET 151 HB2 -0.07 -0.08 0.06 -0.04 2.15 2.02 16pkA1 MET 151 HB3 -0.05 0.11 0.11 -0.04 2.03 2.15 16pkA1 MET 151 HG2 -0.07 0.02 -0.19 -0.04 2.63 2.35 16pkA1 MET 151 HG3 -0.16 -0.00 0.03 -0.04 2.56 2.39 16pkA1 MET 151 HE3 0.09 0.04 0.05 -0.04 2.10 2.24 16pkA1 ALA 152 H -0.07 0.64 -0.07 -0.55 8.40 8.35 16pkA1 ALA 152 HA -0.09 -0.06 0.26 -0.75 4.34 3.70 16pkA1 ALA 152 HB3 -0.08 0.01 -0.01 -0.04 1.41 1.29 16pkA1 LYS 153 H -0.09 0.42 -0.44 -0.55 8.42 7.76 16pkA1 LYS 153 HA -0.09 0.06 0.36 -0.75 4.32 3.90 16pkA1 LYS 153 HB2 -0.07 0.09 0.12 -0.04 1.87 1.97 16pkA1 LYS 153 HB3 -0.09 0.07 0.12 -0.04 1.79 1.86 16pkA1 LYS 153 HG2 -0.08 -0.00 -0.14 -0.04 1.46 1.20 16pkA1 LYS 153 HG3 -0.06 0.02 0.02 -0.04 1.46 1.40 16pkA1 LYS 153 HD2 -0.05 -0.00 -0.02 -0.04 1.69 1.58 16pkA1 LYS 153 HD3 -0.05 -0.03 0.00 -0.04 1.68 1.56 16pkA1 LYS 153 HE2 -0.04 -0.05 -0.02 -0.04 2.99 2.84 16pkA1 LYS 153 HE3 -0.06 0.00 -0.06 -0.04 2.99 2.83 16pkA1 ILE 154 H -0.15 0.31 -0.19 -0.55 8.25 7.67 16pkA1 ILE 154 HA -0.24 0.06 0.41 -0.75 4.18 3.65 16pkA1 ILE 154 HB -0.20 0.08 0.21 -0.04 1.89 1.94 16pkA1 ILE 154 HG12 -0.12 -0.01 0.06 -0.04 1.49 1.38 16pkA1 ILE 154 HG13 -0.13 0.07 0.10 -0.04 1.21 1.22 16pkA1 ILE 154 HG23 -0.26 0.00 -0.04 -0.04 0.93 0.59 16pkA1 ILE 154 HD13 -0.13 -0.02 0.06 -0.04 0.88 0.75 16pkA1 LEU 155 H -0.21 0.35 -0.09 -0.55 8.37 7.87 16pkA1 LEU 155 HA -0.45 0.05 0.33 -0.75 4.35 3.53 16pkA1 LEU 155 HB2 -0.09 0.03 0.06 -0.04 1.64 1.61 16pkA1 LEU 155 HB3 -0.01 -0.01 -0.05 -0.04 1.64 1.52 16pkA1 LEU 155 HG -0.10 0.09 -0.03 -0.04 1.64 1.56 16pkA1 LEU 155 HD13 0.00 -0.05 -0.13 -0.04 0.93 0.71 16pkA1 LEU 155 HD23 0.06 -0.01 -0.06 -0.04 0.89 0.84 16pkA1 ALA 156 H -0.14 0.74 -0.14 -0.55 8.40 8.32 16pkA1 ALA 156 HA -0.03 -0.03 0.29 -0.75 4.34 3.82 16pkA1 ALA 156 HB3 -0.07 0.01 0.05 -0.04 1.41 1.35 16pkA1 SER 157 H -0.21 0.33 -0.47 -0.55 8.46 7.57 16pkA1 SER 157 HA -0.03 0.09 0.44 -0.75 4.49 4.23 16pkA1 SER 157 HB2 -0.03 -0.08 0.13 -0.04 3.95 3.92 16pkA1 SER 157 HB3 -0.12 0.08 0.14 -0.04 3.93 3.99 16pkA1 TYR 158 H -0.06 0.48 -0.55 -0.55 8.29 7.61 16pkA1 TYR 158 HA -0.00 0.07 0.56 -0.75 4.56 4.44 16pkA1 TYR 158 HB2 0.01 0.20 0.07 -0.04 3.06 3.30 16pkA1 TYR 158 HB3 0.00 -0.11 0.06 -0.04 2.98 2.89 16pkA1 TYR 158 HD2 -0.00 0.05 -0.17 -0.04 7.15 6.98 16pkA1 TYR 158 HE2 -0.01 0.13 -0.06 -0.04 6.85 6.87 16pkA1 GLY 159 H 0.07 0.54 -0.27 -0.55 8.43 8.23 16pkA1 GLY 159 HA2 0.06 0.08 0.60 -0.51 4.01 4.24 16pkA1 GLY 159 HA3 0.07 -0.08 0.15 -0.51 4.01 3.64 16pkA1 ASP 160 H 0.04 0.65 0.39 -0.55 8.40 8.93 16pkA1 ASP 160 HA 0.03 0.22 0.86 -0.75 4.63 4.98 16pkA1 ASP 160 HB2 0.02 -0.05 0.13 -0.04 2.71 2.76 16pkA1 ASP 160 HB3 0.02 0.02 0.02 -0.04 2.70 2.72 16pkA1 VAL 161 H 0.03 0.28 0.30 -0.55 8.24 8.30 16pkA1 VAL 161 HA 0.05 0.24 0.88 -0.75 4.13 4.55 16pkA1 VAL 161 HB 0.02 0.06 0.01 -0.04 2.12 2.18 16pkA1 VAL 161 HG13 0.01 0.05 -0.16 -0.04 0.97 0.83 16pkA1 VAL 161 HG23 -0.00 -0.02 -0.28 -0.04 0.95 0.61 16pkA1 TYR 162 H 0.14 0.21 0.01 -0.55 8.29 8.10 16pkA1 TYR 162 HA -0.01 0.29 1.02 -0.75 4.56 5.11 16pkA1 TYR 162 HB2 -0.01 0.02 -0.11 -0.04 3.06 2.92 16pkA1 TYR 162 HB3 -0.01 0.17 0.12 -0.04 2.98 3.23 16pkA1 TYR 162 HD2 -0.01 -0.05 -0.08 -0.04 7.15 6.97 16pkA1 TYR 162 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.73 16pkA1 ILE 163 H -0.51 0.80 0.39 -0.55 8.25 8.39 16pkA1 ILE 163 HA -0.26 0.28 0.97 -0.75 4.18 4.42 16pkA1 ILE 163 HB -0.21 -0.01 0.05 -0.04 1.89 1.68 16pkA1 ILE 163 HG12 -0.11 0.02 -0.46 -0.04 1.49 0.90 16pkA1 ILE 163 HG13 -0.12 -0.01 -0.19 -0.04 1.21 0.85 16pkA1 ILE 163 HG23 -0.17 -0.04 -0.26 -0.04 0.93 0.42 16pkA1 ILE 163 HD13 -0.09 0.03 -0.21 -0.04 0.88 0.57 16pkA1 SER 164 H -0.22 0.74 0.37 -0.55 8.46 8.81 16pkA1 SER 164 HA -0.25 0.08 0.98 -0.75 4.49 4.55 16pkA1 SER 164 HB2 0.15 0.15 0.06 -0.04 3.95 4.27 16pkA1 SER 164 HB3 0.04 0.03 0.17 -0.04 3.93 4.13 16pkA1 ASP 165 H -0.07 0.74 0.26 -0.55 8.40 8.78 16pkA1 ASP 165 HA 0.02 -0.00 0.82 -0.75 4.63 4.72 16pkA1 ASP 165 HB2 -0.08 0.07 -0.18 -0.04 2.71 2.48 16pkA1 ASP 165 HB3 -0.05 0.06 0.19 -0.04 2.70 2.87 16pkA1 ALA 166 H 0.06 0.23 -0.12 -0.55 8.40 8.02 16pkA1 ALA 166 HA 0.09 0.12 0.75 -0.75 4.34 4.55 16pkA1 ALA 166 HB3 0.05 0.03 -0.23 -0.04 1.41 1.21 16pkA1 PHE 167 H 0.27 0.23 -0.11 -0.55 8.34 8.17 16pkA1 PHE 167 HA 0.07 0.15 0.27 -0.75 4.62 4.36 16pkA1 PHE 167 HB2 0.10 0.10 0.02 -0.04 3.15 3.32 16pkA1 PHE 167 HB3 0.10 -0.07 0.02 -0.04 3.06 3.06 16pkA1 PHE 167 HD2 0.08 -0.07 -0.12 -0.04 7.28 7.13 16pkA1 PHE 167 HE2 -0.00 0.08 -0.12 -0.04 7.38 7.29 16pkA1 PHE 167 HZ -0.29 0.15 -0.28 -0.04 7.32 6.86 16pkA1 GLY 168 H 0.18 0.12 -0.34 -0.55 8.43 7.84 16pkA1 GLY 168 HA2 -0.07 -0.12 0.29 -0.51 4.01 3.60 16pkA1 GLY 168 HA3 0.08 0.13 0.20 -0.51 4.01 3.91 16pkA1 THR 169 H 0.05 0.45 -0.44 -0.55 8.28 7.79 16pkA1 THR 169 HA 0.11 0.19 0.91 -0.75 4.39 4.84 16pkA1 THR 169 HB -0.01 0.03 0.10 -0.04 4.32 4.40 16pkA1 THR 169 HG23 0.05 -0.02 -0.11 -0.04 1.22 1.10 16pkA1 ALA 170 H -0.10 0.52 -0.12 -0.55 8.40 8.15 16pkA1 ALA 170 HA -0.00 0.15 0.31 -0.75 4.34 4.05 16pkA1 ALA 170 HB3 -0.10 0.01 -0.01 -0.04 1.41 1.27 16pkA1 HIS 171 H 0.29 0.07 -0.43 -0.55 8.41 7.80 16pkA1 HIS 171 HA -0.11 0.12 0.55 -0.75 4.63 4.44 16pkA1 HIS 171 HB2 -0.10 0.09 0.07 -0.04 3.26 3.28 16pkA1 HIS 171 HB3 -0.19 -0.03 -0.02 -0.04 3.20 2.92 16pkA1 HIS 171 HD2 -0.08 0.08 -0.15 -0.04 6.97 6.77 16pkA1 HIS 171 HE1 -0.07 0.08 0.05 -0.04 7.75 7.76 16pkA1 ARG 172 H -0.14 0.33 -0.44 -0.55 8.46 7.66 16pkA1 ARG 172 HA -0.15 0.15 0.80 -0.75 4.34 4.39 16pkA1 ARG 172 HB2 -0.54 -0.14 -0.22 -0.04 1.90 0.95 16pkA1 ARG 172 HB3 -0.21 0.08 -0.10 -0.04 1.80 1.53 16pkA1 ARG 172 HG2 -0.22 -0.05 -0.04 -0.04 1.67 1.32 16pkA1 ARG 172 HG3 -0.14 0.06 0.06 -0.04 1.67 1.60 16pkA1 ARG 172 HD2 -0.12 -0.01 0.06 -0.04 3.22 3.10 16pkA1 ARG 172 HD3 -0.20 0.33 0.15 -0.04 3.22 3.46 16pkA1 ASP 173 H -0.08 0.14 0.10 -0.55 8.40 8.01 16pkA1 ASP 173 HA -0.05 0.05 0.51 -0.75 4.63 4.38 16pkA1 ASP 173 HB2 -0.05 0.02 0.08 -0.04 2.71 2.72 16pkA1 ASP 173 HB3 -0.05 0.01 -0.10 -0.04 2.70 2.52 16pkA1 SER 174 H -0.05 0.17 0.22 -0.55 8.46 8.26 16pkA1 SER 174 HA -0.04 0.34 0.59 -0.75 4.49 4.63 16pkA1 SER 174 HB2 -0.04 0.05 0.09 -0.04 3.95 4.02 16pkA1 SER 174 HB3 -0.06 0.21 -0.24 -0.04 3.93 3.79 16pkA1 ALA 175 H -0.02 0.69 0.37 -0.55 8.40 8.88 16pkA1 ALA 175 HA -0.05 0.08 0.52 -0.75 4.34 4.14 16pkA1 ALA 175 HB3 -0.03 0.01 0.15 -0.04 1.41 1.50 16pkA1 THR 176 H -0.00 0.09 -0.12 -0.55 8.28 7.70 16pkA1 THR 176 HA 0.01 0.18 0.39 -0.75 4.39 4.22 16pkA1 THR 176 HB 0.09 0.07 -0.04 -0.04 4.32 4.40 16pkA1 THR 176 HG23 0.04 -0.00 -0.05 -0.04 1.22 1.17 16pkA1 MET 177 H 0.00 -0.01 -0.25 -0.55 8.47 7.66 16pkA1 MET 177 HA 0.14 0.19 0.71 -0.75 4.52 4.81 16pkA1 MET 177 HB2 -0.01 0.02 0.02 -0.04 2.15 2.14 16pkA1 MET 177 HB3 0.04 0.03 -0.05 -0.04 2.03 2.00 16pkA1 MET 177 HG2 0.03 -0.15 -0.12 -0.04 2.63 2.35 16pkA1 MET 177 HG3 0.02 0.20 -0.17 -0.04 2.56 2.57 16pkA1 MET 177 HE3 0.07 -0.05 -0.19 -0.04 2.10 1.89 16pkA1 THR 178 H -0.06 0.28 0.05 -0.55 8.28 8.00 16pkA1 THR 178 HA -0.09 0.32 0.87 -0.75 4.39 4.74 16pkA1 THR 178 HB -0.05 0.07 -0.04 -0.04 4.32 4.25 16pkA1 THR 178 HG23 -0.03 0.03 -0.36 -0.04 1.22 0.82 16pkA1 GLY 179 H -0.09 0.30 0.18 -0.55 8.43 8.28 16pkA1 GLY 179 HA2 -0.08 0.03 0.34 -0.51 4.01 3.79 16pkA1 GLY 179 HA3 -0.09 -0.00 0.37 -0.51 4.01 3.78 16pkA1 ILE 180 H -0.18 0.42 0.02 -0.55 8.25 7.97 16pkA1 ILE 180 HA -0.14 0.04 0.31 -0.75 4.18 3.62 16pkA1 ILE 180 HB -0.46 0.09 -0.00 -0.04 1.89 1.47 16pkA1 ILE 180 HG12 -0.08 0.02 0.00 -0.04 1.49 1.39 16pkA1 ILE 180 HG13 -0.10 0.14 0.06 -0.04 1.21 1.28 16pkA1 ILE 180 HG23 -0.06 0.01 -0.22 -0.04 0.93 0.62 16pkA1 ILE 180 HD13 0.05 -0.00 -0.09 -0.04 0.88 0.81 16pkA1 PRO 181 HA -0.20 0.17 0.47 -0.51 4.44 4.36 16pkA1 PRO 181 HB2 -0.12 0.15 -0.20 -0.04 2.28 2.07 16pkA1 PRO 181 HB3 -0.27 -0.02 0.02 -0.04 2.02 1.71 16pkA1 PRO 181 HG2 -0.22 0.17 -0.14 -0.04 2.03 1.81 16pkA1 PRO 181 HG3 -0.31 0.11 -0.15 -0.04 2.03 1.64 16pkA1 PRO 181 HD2 -0.45 -0.16 -0.59 -0.04 3.68 2.43 16pkA1 PRO 181 HD3 -1.65 0.11 -0.14 -0.04 3.65 1.92 16pkA1 LYS 182 H -0.15 0.29 -0.47 -0.55 8.42 7.54 16pkA1 LYS 182 HA -0.06 0.06 0.34 -0.75 4.32 3.91 16pkA1 LYS 182 HB2 -0.08 0.11 0.11 -0.04 1.87 1.98 16pkA1 LYS 182 HB3 -0.08 0.13 0.18 -0.04 1.79 1.98 16pkA1 LYS 182 HG2 -0.05 -0.01 -0.17 -0.04 1.46 1.19 16pkA1 LYS 182 HG3 -0.04 0.00 -0.00 -0.04 1.46 1.37 16pkA1 LYS 182 HD2 -0.05 -0.06 -0.04 -0.04 1.69 1.50 16pkA1 LYS 182 HD3 -0.04 -0.07 -0.06 -0.04 1.68 1.47 16pkA1 LYS 182 HE2 -0.04 -0.11 -0.07 -0.04 2.99 2.73 16pkA1 LYS 182 HE3 -0.04 0.04 -0.04 -0.04 2.99 2.91 16pkA1 ILE 183 H -0.09 0.44 -0.02 -0.55 8.25 8.03 16pkA1 ILE 183 HA -0.05 -0.00 0.38 -0.75 4.18 3.76 16pkA1 ILE 183 HB -0.08 0.05 0.08 -0.04 1.89 1.90 16pkA1 ILE 183 HG12 -0.06 -0.05 -0.02 -0.04 1.49 1.33 16pkA1 ILE 183 HG13 -0.07 0.12 0.02 -0.04 1.21 1.24 16pkA1 ILE 183 HG23 -0.06 -0.01 -0.13 -0.04 0.93 0.70 16pkA1 ILE 183 HD13 -0.07 -0.05 -0.20 -0.04 0.88 0.52 16pkA1 LEU 184 H -0.08 0.65 -0.04 -0.55 8.37 8.35 16pkA1 LEU 184 HA -0.02 0.05 0.38 -0.75 4.35 4.00 16pkA1 LEU 184 HB2 -0.05 0.02 0.06 -0.04 1.64 1.64 16pkA1 LEU 184 HB3 -0.02 -0.05 0.06 -0.04 1.64 1.59 16pkA1 LEU 184 HG 0.02 0.08 -0.04 -0.04 1.64 1.66 16pkA1 LEU 184 HD13 0.00 0.02 0.02 -0.04 0.93 0.93 16pkA1 LEU 184 HD23 0.07 -0.08 -0.42 -0.04 0.89 0.43 16pkA1 GLY 185 H -0.04 0.54 -0.24 -0.55 8.43 8.14 16pkA1 GLY 185 HA2 -0.02 0.01 0.31 -0.51 4.01 3.80 16pkA1 GLY 185 HA3 -0.01 0.09 0.74 -0.51 4.01 4.32 16pkA1 ASN 186 H -0.00 0.23 0.05 -0.55 8.53 8.26 16pkA1 ASN 186 HA 0.02 0.12 0.62 -0.75 4.76 4.77 16pkA1 ASN 186 HB2 0.03 -0.08 0.11 -0.04 2.88 2.91 16pkA1 ASN 186 HB3 0.02 0.14 -0.17 -0.04 2.79 2.74 16pkA1 ASN 186 HD21 0.03 0.33 0.14 -0.04 7.03 7.50 16pkA1 ASN 186 HD22 0.02 0.08 -0.14 -0.04 7.74 7.66 16pkA1 GLY 187 H 0.06 0.25 0.17 -0.55 8.43 8.37 16pkA1 GLY 187 HA2 0.27 0.18 0.54 -0.51 4.01 4.49 16pkA1 GLY 187 HA3 0.21 0.06 0.36 -0.51 4.01 4.13 16pkA1 ALA 188 H 0.05 0.49 0.34 -0.55 8.40 8.73 16pkA1 ALA 188 HA 0.03 0.27 0.77 -0.75 4.34 4.66 16pkA1 ALA 188 HB3 -0.01 -0.01 -0.31 -0.04 1.41 1.04 16pkA1 ALA 189 H 0.01 0.77 0.34 -0.55 8.40 8.97 16pkA1 ALA 189 HA -0.01 0.11 0.86 -0.75 4.34 4.55 16pkA1 ALA 189 HB3 0.04 -0.00 0.05 -0.04 1.41 1.46 16pkA1 GLY 190 H -0.05 0.63 0.34 -0.55 8.43 8.80 16pkA1 GLY 190 HA2 -0.21 0.15 0.61 -0.51 4.01 4.04 16pkA1 GLY 190 HA3 -0.11 0.00 0.32 -0.51 4.01 3.71 16pkA1 TYR 191 H -0.19 0.18 0.18 -0.55 8.29 7.91 16pkA1 TYR 191 HA 0.01 0.14 0.26 -0.75 4.56 4.21 16pkA1 TYR 191 HB2 0.01 -0.04 0.11 -0.04 3.06 3.11 16pkA1 TYR 191 HB3 0.01 0.10 0.03 -0.04 2.98 3.08 16pkA1 TYR 191 HD2 0.01 -0.05 -0.14 -0.04 7.15 6.92 16pkA1 TYR 191 HE2 0.00 0.10 -0.06 -0.04 6.85 6.85 16pkA1 LEU 192 H 0.11 0.07 -0.07 -0.55 8.37 7.93 16pkA1 LEU 192 HA 0.10 0.20 0.54 -0.75 4.35 4.44 16pkA1 LEU 192 HB2 0.08 -0.07 0.12 -0.04 1.64 1.73 16pkA1 LEU 192 HB3 0.10 -0.05 0.03 -0.04 1.64 1.68 16pkA1 LEU 192 HG 0.09 -0.03 0.10 -0.04 1.64 1.76 16pkA1 LEU 192 HD13 0.07 0.02 -0.03 -0.04 0.93 0.95 16pkA1 LEU 192 HD23 0.07 0.05 0.04 -0.04 0.89 1.00 16pkA1 MET 193 H 0.07 0.08 -0.10 -0.55 8.47 7.98 16pkA1 MET 193 HA 0.12 -0.07 0.37 -0.75 4.52 4.19 16pkA1 MET 193 HB2 0.09 -0.16 0.09 -0.04 2.15 2.13 16pkA1 MET 193 HB3 0.05 0.12 0.20 -0.04 2.03 2.36 16pkA1 MET 193 HG2 0.09 0.13 -0.01 -0.04 2.63 2.80 16pkA1 MET 193 HG3 0.11 0.08 -0.20 -0.04 2.56 2.50 16pkA1 MET 193 HE3 0.15 -0.03 -0.30 -0.04 2.10 1.88 16pkA1 GLU 194 H 0.07 0.56 -0.22 -0.55 8.60 8.47 16pkA1 GLU 194 HA 0.05 0.06 0.35 -0.75 4.29 4.00 16pkA1 GLU 194 HB2 0.07 0.03 -0.03 -0.04 2.09 2.12 16pkA1 GLU 194 HB3 0.12 0.06 0.08 -0.04 1.99 2.21 16pkA1 GLU 194 HG2 0.05 0.02 -0.23 -0.04 2.34 2.14 16pkA1 GLU 194 HG3 0.05 0.05 -0.01 -0.04 2.34 2.38 16pkA1 LYS 195 H 0.06 0.38 -0.26 -0.55 8.42 8.05 16pkA1 LYS 195 HA 0.03 0.09 0.40 -0.75 4.32 4.08 16pkA1 LYS 195 HB2 0.07 0.07 0.16 -0.04 1.87 2.13 16pkA1 LYS 195 HB3 0.06 0.01 0.17 -0.04 1.79 1.99 16pkA1 LYS 195 HG2 -0.12 -0.08 -0.12 -0.04 1.46 1.09 16pkA1 LYS 195 HG3 0.19 0.03 0.08 -0.04 1.46 1.72 16pkA1 LYS 195 HD2 0.07 0.01 0.04 -0.04 1.69 1.77 16pkA1 LYS 195 HD3 0.11 -0.09 0.03 -0.04 1.68 1.70 16pkA1 LYS 195 HE2 -0.12 -0.11 0.11 -0.04 2.99 2.82 16pkA1 LYS 195 HE3 -0.02 0.06 0.09 -0.04 2.99 3.08 16pkA1 GLU 196 H -0.05 0.43 -0.11 -0.55 8.60 8.32 16pkA1 GLU 196 HA -0.42 -0.01 0.36 -0.75 4.29 3.47 16pkA1 GLU 196 HB2 -0.22 0.13 0.16 -0.04 2.09 2.12 16pkA1 GLU 196 HB3 -1.06 -0.07 -0.03 -0.04 1.99 0.79 16pkA1 GLU 196 HG2 -0.01 0.30 0.11 -0.04 2.34 2.70 16pkA1 GLU 196 HG3 -0.14 -0.20 -0.04 -0.04 2.34 1.92 16pkA1 ILE 197 H -0.01 0.59 -0.08 -0.55 8.25 8.20 16pkA1 ILE 197 HA 0.12 -0.03 0.34 -0.75 4.18 3.86 16pkA1 ILE 197 HB 0.04 0.13 0.13 -0.04 1.89 2.15 16pkA1 ILE 197 HG12 0.15 -0.07 0.00 -0.04 1.49 1.53 16pkA1 ILE 197 HG13 0.12 0.04 0.08 -0.04 1.21 1.40 16pkA1 ILE 197 HG23 0.06 0.00 -0.09 -0.04 0.93 0.85 16pkA1 ILE 197 HD13 0.09 -0.01 -0.05 -0.04 0.88 0.87 16pkA1 SER 198 H -0.04 0.48 -0.19 -0.55 8.46 8.15 16pkA1 SER 198 HA -0.08 0.04 0.37 -0.75 4.49 4.07 16pkA1 SER 198 HB2 -0.08 0.05 0.12 -0.04 3.95 4.01 16pkA1 SER 198 HB3 -0.15 0.05 0.17 -0.04 3.93 3.96 16pkA1 TYR 199 H -0.14 0.62 -0.02 -0.55 8.29 8.19 16pkA1 TYR 199 HA -0.19 0.08 0.42 -0.75 4.56 4.12 16pkA1 TYR 199 HB2 -0.84 0.05 0.09 -0.04 3.06 2.32 16pkA1 TYR 199 HB3 -0.49 -0.06 -0.07 -0.04 2.98 2.32 16pkA1 TYR 199 HD2 -0.24 0.05 0.01 -0.04 7.15 6.93 16pkA1 TYR 199 HE2 -0.06 -0.01 -0.01 -0.04 6.85 6.74 16pkA1 PHE 200 H -0.05 0.52 -0.14 -0.55 8.34 8.12 16pkA1 PHE 200 HA 0.06 0.04 0.50 -0.75 4.62 4.46 16pkA1 PHE 200 HB2 0.02 0.10 0.08 -0.04 3.15 3.31 16pkA1 PHE 200 HB3 0.06 0.02 -0.01 -0.04 3.06 3.09 16pkA1 PHE 200 HD2 -0.04 0.14 -0.04 -0.04 7.28 7.30 16pkA1 PHE 200 HE2 0.00 -0.09 -0.08 -0.04 7.38 7.17 16pkA1 PHE 200 HZ 0.09 -0.14 -0.12 -0.04 7.32 7.11 16pkA1 ALA 201 H 0.05 0.45 -0.25 -0.55 8.40 8.10 16pkA1 ALA 201 HA 0.06 0.02 0.28 -0.75 4.34 3.95 16pkA1 ALA 201 HB3 0.00 0.03 0.09 -0.04 1.41 1.49 16pkA1 LYS 202 H -0.07 0.41 -0.24 -0.55 8.42 7.96 16pkA1 LYS 202 HA -0.05 -0.01 0.37 -0.75 4.32 3.89 16pkA1 LYS 202 HB2 -0.16 0.11 0.19 -0.04 1.87 1.98 16pkA1 LYS 202 HB3 -0.07 -0.01 -0.03 -0.04 1.79 1.63 16pkA1 LYS 202 HG2 -0.13 -0.04 0.01 -0.04 1.46 1.27 16pkA1 LYS 202 HG3 -0.24 0.10 0.01 -0.04 1.46 1.29 16pkA1 LYS 202 HD2 -0.20 0.02 -0.01 -0.04 1.69 1.45 16pkA1 LYS 202 HD3 -0.21 -0.02 -0.02 -0.04 1.68 1.39 16pkA1 LYS 202 HE2 -1.25 -0.04 -0.13 -0.04 2.99 1.53 16pkA1 LYS 202 HE3 -0.93 -0.00 -0.05 -0.04 2.99 1.97 16pkA1 VAL 203 H 0.02 0.42 -0.14 -0.55 8.24 7.99 16pkA1 VAL 203 HA 0.04 0.07 0.32 -0.75 4.13 3.81 16pkA1 VAL 203 HB 0.05 -0.04 0.06 -0.04 2.12 2.15 16pkA1 VAL 203 HG13 0.20 -0.01 -0.00 -0.04 0.97 1.12 16pkA1 VAL 203 HG23 0.09 -0.01 -0.03 -0.04 0.95 0.95 16pkA1 LEU 204 H 0.08 0.36 -0.39 -0.55 8.37 7.87 16pkA1 LEU 204 HA 0.06 0.13 0.60 -0.75 4.35 4.39 16pkA1 LEU 204 HB2 0.07 0.02 0.02 -0.04 1.64 1.71 16pkA1 LEU 204 HB3 0.06 -0.04 0.11 -0.04 1.64 1.73 16pkA1 LEU 204 HG 0.14 -0.05 -0.10 -0.04 1.64 1.59 16pkA1 LEU 204 HD13 0.09 -0.03 -0.14 -0.04 0.93 0.81 16pkA1 LEU 204 HD23 0.07 -0.00 -0.05 -0.04 0.89 0.87 16pkA1 GLY 205 H 0.03 0.29 -0.52 -0.55 8.43 7.68 16pkA1 GLY 205 HA2 0.02 0.05 0.72 -0.51 4.01 4.28 16pkA1 GLY 205 HA3 0.01 -0.09 0.38 -0.51 4.01 3.80 16pkA1 ASN 206 H 0.00 0.09 0.02 -0.55 8.53 8.09 16pkA1 ASN 206 HA 0.01 0.26 0.83 -0.75 4.76 5.11 16pkA1 ASN 206 HB2 0.00 -0.09 -0.11 -0.04 2.88 2.65 16pkA1 ASN 206 HB3 0.00 -0.07 0.20 -0.04 2.79 2.89 16pkA1 ASN 206 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 16pkA1 ASN 206 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 16pkA1 PRO 207 HA 0.01 0.02 0.40 -0.51 4.44 4.36 16pkA1 PRO 207 HB2 0.03 0.04 -0.04 -0.04 2.28 2.27 16pkA1 PRO 207 HB3 0.03 -0.05 -0.03 -0.04 2.02 1.93 16pkA1 PRO 207 HG2 0.03 -0.00 -0.06 -0.04 2.03 1.95 16pkA1 PRO 207 HG3 0.04 0.11 0.05 -0.04 2.03 2.19 16pkA1 PRO 207 HD2 0.02 0.17 -0.12 -0.04 3.68 3.71 16pkA1 PRO 207 HD3 0.02 0.17 -0.24 -0.04 3.65 3.57 16pkA1 PRO 208 HA 0.01 -0.00 0.44 -0.51 4.44 4.38 16pkA1 PRO 208 HB2 0.02 0.04 -0.08 -0.04 2.28 2.22 16pkA1 PRO 208 HB3 0.02 0.03 0.07 -0.04 2.02 2.10 16pkA1 PRO 208 HG2 0.02 0.07 0.11 -0.04 2.03 2.18 16pkA1 PRO 208 HG3 0.01 0.02 0.11 -0.04 2.03 2.12 16pkA1 PRO 208 HD2 0.03 0.07 0.16 -0.04 3.68 3.90 16pkA1 PRO 208 HD3 0.01 0.08 0.22 -0.04 3.65 3.92 16pkA1 ARG 209 H 0.02 0.10 0.20 -0.55 8.46 8.22 16pkA1 ARG 209 HA 0.03 0.07 0.50 -0.75 4.34 4.19 16pkA1 ARG 209 HB2 0.01 -0.03 0.09 -0.04 1.90 1.93 16pkA1 ARG 209 HB3 0.01 -0.06 0.09 -0.04 1.80 1.81 16pkA1 ARG 209 HG2 0.02 0.22 -0.19 -0.04 1.67 1.67 16pkA1 ARG 209 HG3 0.01 -0.02 -0.00 -0.04 1.67 1.62 16pkA1 ARG 209 HD2 0.01 -0.11 0.02 -0.04 3.22 3.10 16pkA1 ARG 209 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.15 16pkA1 PRO 210 HA 0.04 0.06 0.43 -0.51 4.44 4.46 16pkA1 PRO 210 HB2 0.18 0.01 -0.01 -0.04 2.28 2.42 16pkA1 PRO 210 HB3 0.15 0.00 0.07 -0.04 2.02 2.20 16pkA1 PRO 210 HG2 0.11 0.16 0.13 -0.04 2.03 2.39 16pkA1 PRO 210 HG3 0.05 -0.01 0.08 -0.04 2.03 2.11 16pkA1 PRO 210 HD2 0.04 0.12 0.38 -0.04 3.68 4.19 16pkA1 PRO 210 HD3 0.03 0.16 0.45 -0.04 3.65 4.24 16pkA1 LEU 211 H 0.06 0.17 0.24 -0.55 8.37 8.29 16pkA1 LEU 211 HA 0.06 0.34 1.06 -0.75 4.35 5.06 16pkA1 LEU 211 HB2 0.04 0.17 -0.03 -0.04 1.64 1.78 16pkA1 LEU 211 HB3 0.04 0.02 0.21 -0.04 1.64 1.87 16pkA1 LEU 211 HG 0.05 -0.15 -0.36 -0.04 1.64 1.14 16pkA1 LEU 211 HD13 0.06 0.00 -0.19 -0.04 0.93 0.75 16pkA1 LEU 211 HD23 0.05 0.09 -0.10 -0.04 0.89 0.88 16pkA1 VAL 212 H 0.05 0.61 0.34 -0.55 8.24 8.70 16pkA1 VAL 212 HA 0.11 0.20 1.12 -0.75 4.13 4.80 16pkA1 VAL 212 HB 0.02 0.04 -0.07 -0.04 2.12 2.06 16pkA1 VAL 212 HG13 -0.04 0.02 0.07 -0.04 0.97 0.98 16pkA1 VAL 212 HG23 -0.08 -0.04 -0.29 -0.04 0.95 0.51 16pkA1 ALA 213 H 0.03 0.62 0.32 -0.55 8.40 8.83 16pkA1 ALA 213 HA 0.06 0.24 1.00 -0.75 4.34 4.89 16pkA1 ALA 213 HB3 0.05 0.00 0.06 -0.04 1.41 1.49 16pkA1 ILE 214 H 0.09 0.78 0.38 -0.55 8.25 8.95 16pkA1 ILE 214 HA -0.11 0.21 0.98 -0.75 4.18 4.50 16pkA1 ILE 214 HB -0.12 -0.10 0.14 -0.04 1.89 1.77 16pkA1 ILE 214 HG12 -0.36 -0.05 -0.09 -0.04 1.49 0.96 16pkA1 ILE 214 HG13 -0.20 0.04 -0.23 -0.04 1.21 0.78 16pkA1 ILE 214 HG23 -0.36 -0.03 -0.17 -0.04 0.93 0.33 16pkA1 ILE 214 HD13 -0.15 0.04 -0.17 -0.04 0.88 0.55 16pkA1 VAL 215 H 0.00 0.79 0.32 -0.55 8.24 8.81 16pkA1 VAL 215 HA 0.18 0.29 1.10 -0.75 4.13 4.95 16pkA1 VAL 215 HB 0.04 -0.03 0.07 -0.04 2.12 2.15 16pkA1 VAL 215 HG13 0.08 0.01 -0.02 -0.04 0.97 1.00 16pkA1 VAL 215 HG23 0.07 0.02 -0.26 -0.04 0.95 0.73 16pkA1 GLY 216 H 0.15 0.56 0.29 -0.55 8.43 8.89 16pkA1 GLY 216 HA2 0.09 0.24 0.58 -0.51 4.01 4.41 16pkA1 GLY 216 HA3 0.17 0.12 -0.04 -0.51 4.01 3.75 16pkA1 GLY 217 H 0.09 0.52 0.04 -0.55 8.43 8.54 16pkA1 GLY 217 HA2 0.05 -0.04 0.41 -0.51 4.01 3.92 16pkA1 GLY 217 HA3 0.04 0.20 0.74 -0.51 4.01 4.49 16pkA1 ALA 218 H 0.04 0.14 0.17 -0.55 8.40 8.21 16pkA1 ALA 218 HA 0.07 0.04 0.52 -0.75 4.34 4.21 16pkA1 ALA 218 HB3 0.05 0.03 0.07 -0.04 1.41 1.51 16pkA1 LYS 219 H 0.04 0.18 -0.04 -0.55 8.42 8.05 16pkA1 LYS 219 HA 0.04 0.26 0.84 -0.75 4.32 4.70 16pkA1 LYS 219 HB2 0.01 -0.04 -0.02 -0.04 1.87 1.78 16pkA1 LYS 219 HB3 0.00 -0.13 -0.06 -0.04 1.79 1.56 16pkA1 LYS 219 HG2 0.02 0.12 -0.14 -0.04 1.46 1.41 16pkA1 LYS 219 HG3 0.02 -0.08 -0.41 -0.04 1.46 0.95 16pkA1 LYS 219 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.56 16pkA1 LYS 219 HD3 -0.01 0.00 -0.05 -0.04 1.68 1.58 16pkA1 LYS 219 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.96 16pkA1 LYS 219 HE3 -0.00 0.05 -0.05 -0.04 2.99 2.95 16pkA1 VAL 220 H 0.04 0.19 0.11 -0.55 8.24 8.03 16pkA1 VAL 220 HA 0.12 0.19 0.32 -0.75 4.13 4.01 16pkA1 VAL 220 HB -0.02 0.00 0.09 -0.04 2.12 2.16 16pkA1 VAL 220 HG13 0.15 0.01 -0.10 -0.04 0.97 0.98 16pkA1 VAL 220 HG23 0.13 0.00 0.08 -0.04 0.95 1.12 16pkA1 SER 221 H -0.04 0.03 -0.11 -0.55 8.46 7.79 16pkA1 SER 221 HA -0.20 0.12 0.28 -0.75 4.49 3.94 16pkA1 SER 221 HB2 -0.08 0.10 0.02 -0.04 3.95 3.95 16pkA1 SER 221 HB3 -0.09 0.01 0.06 -0.04 3.93 3.87 16pkA1 ASP 222 H -0.02 0.07 -0.46 -0.55 8.40 7.44 16pkA1 ASP 222 HA -0.03 0.11 0.35 -0.75 4.63 4.31 16pkA1 ASP 222 HB2 0.00 0.07 0.03 -0.04 2.71 2.78 16pkA1 ASP 222 HB3 -0.00 0.02 0.05 -0.04 2.70 2.72 16pkA1 LYS 223 H -0.01 0.46 -0.42 -0.55 8.42 7.90 16pkA1 LYS 223 HA 0.02 0.17 0.92 -0.75 4.32 4.67 16pkA1 LYS 223 HB2 0.08 0.07 0.04 -0.04 1.87 2.03 16pkA1 LYS 223 HB3 0.07 -0.00 0.11 -0.04 1.79 1.93 16pkA1 LYS 223 HG2 0.04 -0.06 -0.14 -0.04 1.46 1.26 16pkA1 LYS 223 HG3 0.07 0.10 -0.04 -0.04 1.46 1.55 16pkA1 LYS 223 HD2 0.04 0.03 -0.02 -0.04 1.69 1.70 16pkA1 LYS 223 HD3 0.02 0.09 -0.19 -0.04 1.68 1.56 16pkA1 LYS 223 HE2 0.04 0.16 -0.10 -0.04 2.99 3.05 16pkA1 LYS 223 HE3 0.01 -0.06 -0.15 -0.04 2.99 2.75 16pkA1 ILE 224 H -0.08 0.35 -0.11 -0.55 8.25 7.85 16pkA1 ILE 224 HA 0.01 0.08 0.40 -0.75 4.18 3.91 16pkA1 ILE 224 HB -0.18 0.06 0.12 -0.04 1.89 1.85 16pkA1 ILE 224 HG12 -1.29 0.00 -0.04 -0.04 1.49 0.12 16pkA1 ILE 224 HG13 -0.39 0.12 -0.02 -0.04 1.21 0.89 16pkA1 ILE 224 HG23 -0.11 0.01 -0.12 -0.04 0.93 0.66 16pkA1 ILE 224 HD13 -0.64 -0.01 -0.02 -0.04 0.88 0.17 16pkA1 GLN 225 H -0.02 0.14 -0.16 -0.55 8.47 7.89 16pkA1 GLN 225 HA 0.02 0.12 0.46 -0.75 4.36 4.20 16pkA1 GLN 225 HB2 -0.00 -0.03 0.02 -0.04 2.15 2.10 16pkA1 GLN 225 HB3 0.01 0.14 0.03 -0.04 2.02 2.16 16pkA1 GLN 225 HG2 -0.00 0.04 0.00 -0.04 2.40 2.40 16pkA1 GLN 225 HG3 -0.02 -0.07 0.02 -0.04 2.39 2.27 16pkA1 GLN 225 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 16pkA1 GLN 225 HE22 0.00 0.04 -0.00 -0.04 7.69 7.68 16pkA1 LEU 226 H 0.03 0.02 -0.42 -0.55 8.37 7.45 16pkA1 LEU 226 HA 0.04 0.18 0.31 -0.75 4.35 4.12 16pkA1 LEU 226 HB2 0.03 -0.06 0.04 -0.04 1.64 1.61 16pkA1 LEU 226 HB3 0.05 0.14 0.13 -0.04 1.64 1.92 16pkA1 LEU 226 HG 0.06 0.04 -0.36 -0.04 1.64 1.34 16pkA1 LEU 226 HD13 0.06 0.03 -0.08 -0.04 0.93 0.90 16pkA1 LEU 226 HD23 0.06 -0.03 -0.05 -0.04 0.89 0.83 16pkA1 LEU 227 H 0.09 0.44 -0.10 -0.55 8.37 8.25 16pkA1 LEU 227 HA 0.09 0.02 0.36 -0.75 4.35 4.07 16pkA1 LEU 227 HB2 0.22 0.07 0.13 -0.04 1.64 2.02 16pkA1 LEU 227 HB3 0.18 -0.00 -0.01 -0.04 1.64 1.76 16pkA1 LEU 227 HG 0.14 0.14 0.02 -0.04 1.64 1.90 16pkA1 LEU 227 HD13 0.36 -0.04 -0.10 -0.04 0.93 1.12 16pkA1 LEU 227 HD23 0.09 -0.00 -0.09 -0.04 0.89 0.85 16pkA1 ASP 228 H 0.09 0.53 -0.14 -0.55 8.40 8.34 16pkA1 ASP 228 HA 0.08 -0.04 0.32 -0.75 4.63 4.24 16pkA1 ASP 228 HB2 0.05 0.15 0.20 -0.04 2.71 3.07 16pkA1 ASP 228 HB3 0.05 0.01 -0.01 -0.04 2.70 2.71 16pkA1 ASN 229 H 0.05 0.39 -0.27 -0.55 8.53 8.16 16pkA1 ASN 229 HA 0.04 0.07 0.63 -0.75 4.76 4.74 16pkA1 ASN 229 HB2 0.03 0.03 0.06 -0.04 2.88 2.96 16pkA1 ASN 229 HB3 0.04 0.18 0.18 -0.04 2.79 3.15 16pkA1 ASN 229 HD21 0.04 -0.06 -0.09 -0.04 7.03 6.87 16pkA1 ASN 229 HD22 0.04 0.40 -0.19 -0.04 7.74 7.95 16pkA1 MET 230 H 0.05 0.52 0.02 -0.55 8.47 8.52 16pkA1 MET 230 HA 0.04 0.22 0.64 -0.75 4.52 4.67 16pkA1 MET 230 HB2 0.06 -0.04 -0.01 -0.04 2.15 2.11 16pkA1 MET 230 HB3 0.05 -0.07 -0.03 -0.04 2.03 1.94 16pkA1 MET 230 HG2 0.06 0.17 0.02 -0.04 2.63 2.84 16pkA1 MET 230 HG3 0.07 -0.17 -0.06 -0.04 2.56 2.37 16pkA1 MET 230 HE3 0.07 -0.02 -0.08 -0.04 2.10 2.03 16pkA1 LEU 231 H 0.05 0.65 -0.04 -0.55 8.37 8.48 16pkA1 LEU 231 HA 0.03 -0.03 0.25 -0.75 4.35 3.84 16pkA1 LEU 231 HB2 0.05 0.28 0.12 -0.04 1.64 2.05 16pkA1 LEU 231 HB3 0.03 0.03 -0.05 -0.04 1.64 1.61 16pkA1 LEU 231 HG 0.05 -0.10 -0.04 -0.04 1.64 1.51 16pkA1 LEU 231 HD13 0.01 -0.00 -0.16 -0.04 0.93 0.74 16pkA1 LEU 231 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.81 16pkA1 GLN 232 H 0.03 0.19 -0.36 -0.55 8.47 7.78 16pkA1 GLN 232 HA 0.01 0.11 0.36 -0.75 4.36 4.08 16pkA1 GLN 232 HB2 0.02 0.10 -0.00 -0.04 2.15 2.23 16pkA1 GLN 232 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 16pkA1 GLN 232 HG2 0.02 -0.02 0.02 -0.04 2.40 2.37 16pkA1 GLN 232 HG3 0.01 -0.02 -0.01 -0.04 2.39 2.33 16pkA1 GLN 232 HE21 0.04 0.16 -0.09 -0.04 6.97 7.04 16pkA1 GLN 232 HE22 0.03 0.13 -0.04 -0.04 7.69 7.77 16pkA1 ARG 233 H 0.02 0.51 -0.39 -0.55 8.46 8.05 16pkA1 ARG 233 HA 0.01 0.19 0.94 -0.75 4.34 4.73 16pkA1 ARG 233 HB2 0.04 -0.03 0.01 -0.04 1.90 1.87 16pkA1 ARG 233 HB3 0.03 0.03 0.11 -0.04 1.80 1.93 16pkA1 ARG 233 HG2 0.03 -0.02 -0.15 -0.04 1.67 1.48 16pkA1 ARG 233 HG3 0.03 -0.07 -0.00 -0.04 1.67 1.59 16pkA1 ARG 233 HD2 0.04 0.20 -0.00 -0.04 3.22 3.42 16pkA1 ARG 233 HD3 0.05 -0.08 -0.01 -0.04 3.22 3.13 16pkA1 ILE 234 H 0.01 0.25 -0.04 -0.55 8.25 7.93 16pkA1 ILE 234 HA 0.02 0.19 0.99 -0.75 4.18 4.63 16pkA1 ILE 234 HB 0.03 -0.02 0.13 -0.04 1.89 1.98 16pkA1 ILE 234 HG12 0.01 0.18 -0.03 -0.04 1.49 1.61 16pkA1 ILE 234 HG13 -0.01 -0.02 -0.41 -0.04 1.21 0.74 16pkA1 ILE 234 HG23 0.04 0.01 -0.19 -0.04 0.93 0.76 16pkA1 ILE 234 HD13 0.02 -0.01 -0.17 -0.04 0.88 0.68 16pkA1 ASP 235 H 0.01 0.51 0.43 -0.55 8.40 8.80 16pkA1 ASP 235 HA -0.14 0.28 0.95 -0.75 4.63 4.96 16pkA1 ASP 235 HB2 -0.06 -0.03 0.14 -0.04 2.71 2.72 16pkA1 ASP 235 HB3 -0.31 0.00 0.13 -0.04 2.70 2.48 16pkA1 TYR 236 H 0.08 0.31 0.39 -0.55 8.29 8.52 16pkA1 TYR 236 HA -0.05 0.33 1.01 -0.75 4.56 5.10 16pkA1 TYR 236 HB2 -0.06 -0.09 0.05 -0.04 3.06 2.92 16pkA1 TYR 236 HB3 -0.08 -0.03 -0.05 -0.04 2.98 2.78 16pkA1 TYR 236 HD2 -0.04 -0.01 -0.11 -0.04 7.15 6.95 16pkA1 TYR 236 HE2 -0.02 0.01 -0.07 -0.04 6.85 6.72 16pkA1 LEU 237 H 0.04 0.73 0.27 -0.55 8.37 8.86 16pkA1 LEU 237 HA -0.03 0.25 0.98 -0.75 4.35 4.80 16pkA1 LEU 237 HB2 -0.02 0.07 -0.17 -0.04 1.64 1.49 16pkA1 LEU 237 HB3 -0.05 -0.04 0.05 -0.04 1.64 1.56 16pkA1 LEU 237 HG -0.11 -0.08 -0.28 -0.04 1.64 1.12 16pkA1 LEU 237 HD13 -0.02 0.04 -0.06 -0.04 0.93 0.86 16pkA1 LEU 237 HD23 -0.04 -0.01 -0.12 -0.04 0.89 0.68 16pkA1 LEU 238 H -0.15 0.65 0.34 -0.55 8.37 8.66 16pkA1 LEU 238 HA -0.40 0.24 0.98 -0.75 4.35 4.42 16pkA1 LEU 238 HB2 -0.45 -0.10 0.17 -0.04 1.64 1.22 16pkA1 LEU 238 HB3 -1.39 -0.04 0.01 -0.04 1.64 0.18 16pkA1 LEU 238 HG -0.27 0.03 -0.15 -0.04 1.64 1.22 16pkA1 LEU 238 HD13 -0.42 -0.02 -0.05 -0.04 0.93 0.40 16pkA1 LEU 238 HD23 -0.40 0.02 -0.12 -0.04 0.89 0.35 16pkA1 ILE 239 H -0.16 0.64 0.34 -0.55 8.25 8.51 16pkA1 ILE 239 HA -0.06 0.32 1.17 -0.75 4.18 4.85 16pkA1 ILE 239 HB -0.18 -0.03 0.12 -0.04 1.89 1.76 16pkA1 ILE 239 HG12 -0.17 0.03 -0.18 -0.04 1.49 1.13 16pkA1 ILE 239 HG13 -0.21 0.02 -0.39 -0.04 1.21 0.59 16pkA1 ILE 239 HG23 -0.12 -0.02 -0.20 -0.04 0.93 0.56 16pkA1 ILE 239 HD13 -0.76 -0.01 -0.13 -0.04 0.88 -0.06 16pkA1 GLY 240 H 0.05 0.74 0.36 -0.55 8.43 9.04 16pkA1 GLY 240 HA2 0.07 0.18 0.88 -0.51 4.01 4.63 16pkA1 GLY 240 HA3 0.13 -0.08 0.33 -0.51 4.01 3.88 16pkA1 GLY 241 H 0.07 0.31 0.21 -0.55 8.43 8.47 16pkA1 GLY 241 HA2 0.07 -0.01 -0.00 -0.51 4.01 3.56 16pkA1 GLY 241 HA3 0.05 0.09 0.45 -0.51 4.01 4.09 16pkA1 ALA 242 H 0.04 0.23 0.11 -0.55 8.40 8.23 16pkA1 ALA 242 HA -0.35 0.11 0.52 -0.75 4.34 3.87 16pkA1 ALA 242 HB3 0.16 0.04 0.13 -0.04 1.41 1.69 16pkA1 MET 243 H -0.01 0.38 -0.33 -0.55 8.47 7.96 16pkA1 MET 243 HA 0.09 -0.18 0.16 -0.75 4.52 3.84 16pkA1 MET 243 HB2 0.08 -0.06 -0.41 -0.04 2.15 1.72 16pkA1 MET 243 HB3 0.05 0.32 -0.13 -0.04 2.03 2.23 16pkA1 MET 243 HG2 0.19 0.05 -0.38 -0.04 2.63 2.46 16pkA1 MET 243 HG3 0.30 -0.19 -0.15 -0.04 2.56 2.48 16pkA1 MET 243 HE3 0.21 -0.00 -0.11 -0.04 2.10 2.16 16pkA1 ALA 244 H -0.16 0.41 -0.65 -0.55 8.40 7.45 16pkA1 ALA 244 HA 0.12 0.04 0.20 -0.75 4.34 3.95 16pkA1 ALA 244 HB3 -0.14 0.05 -0.11 -0.04 1.41 1.17 16pkA1 TYR 245 H -0.42 0.38 -0.35 -0.55 8.29 7.35 16pkA1 TYR 245 HA 0.12 0.04 0.32 -0.75 4.56 4.28 16pkA1 TYR 245 HB2 0.06 0.31 0.08 -0.04 3.06 3.47 16pkA1 TYR 245 HB3 0.04 -0.04 -0.04 -0.04 2.98 2.90 16pkA1 TYR 245 HD2 0.04 0.15 0.01 -0.04 7.15 7.32 16pkA1 TYR 245 HE2 0.05 -0.02 -0.08 -0.04 6.85 6.77 16pkA1 THR 246 H 0.16 0.34 -0.17 -0.55 8.28 8.06 16pkA1 THR 246 HA 0.08 0.01 0.42 -0.75 4.39 4.15 16pkA1 THR 246 HB 0.00 0.18 0.13 -0.04 4.32 4.59 16pkA1 THR 246 HG23 -0.07 0.01 -0.12 -0.04 1.22 1.00 16pkA1 PHE 247 H 0.35 0.29 -0.28 -0.55 8.34 8.14 16pkA1 PHE 247 HA 0.09 0.01 0.32 -0.75 4.62 4.29 16pkA1 PHE 247 HB2 0.08 0.17 0.14 -0.04 3.15 3.50 16pkA1 PHE 247 HB3 0.08 0.03 -0.06 -0.04 3.06 3.07 16pkA1 PHE 247 HD2 0.05 0.13 -0.03 -0.04 7.28 7.39 16pkA1 PHE 247 HE2 0.05 -0.00 -0.05 -0.04 7.38 7.34 16pkA1 PHE 247 HZ 0.19 0.01 -0.08 -0.04 7.32 7.40 16pkA1 LEU 248 H 0.30 0.55 -0.01 -0.55 8.37 8.65 16pkA1 LEU 248 HA 0.34 0.05 0.36 -0.75 4.35 4.34 16pkA1 LEU 248 HB2 0.28 0.01 0.04 -0.04 1.64 1.92 16pkA1 LEU 248 HB3 0.28 -0.03 -0.08 -0.04 1.64 1.77 16pkA1 LEU 248 HG 0.23 0.10 0.01 -0.04 1.64 1.93 16pkA1 LEU 248 HD13 0.34 0.00 -0.09 -0.04 0.93 1.15 16pkA1 LEU 248 HD23 0.05 0.00 -0.04 -0.04 0.89 0.87 16pkA1 LYS 249 H 0.19 0.62 -0.23 -0.55 8.42 8.45 16pkA1 LYS 249 HA 0.12 0.23 0.39 -0.75 4.32 4.30 16pkA1 LYS 249 HB2 0.10 0.00 0.07 -0.04 1.87 2.00 16pkA1 LYS 249 HB3 0.08 0.01 0.11 -0.04 1.79 1.95 16pkA1 LYS 249 HG2 0.04 0.01 -0.18 -0.04 1.46 1.29 16pkA1 LYS 249 HG3 0.05 0.04 0.04 -0.04 1.46 1.55 16pkA1 LYS 249 HD2 0.05 0.00 -0.06 -0.04 1.69 1.64 16pkA1 LYS 249 HD3 0.04 -0.09 -0.07 -0.04 1.68 1.52 16pkA1 LYS 249 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 16pkA1 LYS 249 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 16pkA1 ALA 250 H 0.08 0.49 -0.15 -0.55 8.40 8.28 16pkA1 ALA 250 HA 0.02 -0.04 0.36 -0.75 4.34 3.93 16pkA1 ALA 250 HB3 0.00 -0.01 0.15 -0.04 1.41 1.52 16pkA1 GLN 251 H 0.12 0.45 -0.24 -0.55 8.47 8.26 16pkA1 GLN 251 HA 0.03 0.03 0.43 -0.75 4.36 4.09 16pkA1 GLN 251 HB2 0.20 0.04 0.06 -0.04 2.15 2.40 16pkA1 GLN 251 HB3 0.03 -0.05 0.00 -0.04 2.02 1.97 16pkA1 GLN 251 HG2 0.11 -0.03 -0.01 -0.04 2.40 2.44 16pkA1 GLN 251 HG3 0.18 0.17 0.01 -0.04 2.39 2.71 16pkA1 GLN 251 HE21 0.15 -0.02 -0.06 -0.04 6.97 7.01 16pkA1 GLN 251 HE22 0.12 0.01 -0.04 -0.04 7.69 7.75 16pkA1 GLY 252 H 0.04 0.32 -0.32 -0.55 8.43 7.92 16pkA1 GLY 252 HA2 -0.03 0.02 0.23 -0.51 4.01 3.71 16pkA1 GLY 252 HA3 -0.13 0.15 0.92 -0.51 4.01 4.44 16pkA1 TYR 253 H 0.12 0.49 0.11 -0.55 8.29 8.46 16pkA1 TYR 253 HA 0.04 0.08 0.66 -0.75 4.56 4.60 16pkA1 TYR 253 HB2 0.10 0.02 -0.13 -0.04 3.06 3.00 16pkA1 TYR 253 HB3 0.08 0.01 -0.19 -0.04 2.98 2.84 16pkA1 TYR 253 HD2 0.07 -0.01 -0.03 -0.04 7.15 7.14 16pkA1 TYR 253 HE2 0.05 0.00 -0.05 -0.04 6.85 6.81 16pkA1 SER 254 H 0.18 0.07 0.12 -0.55 8.46 8.29 16pkA1 SER 254 HA 0.06 0.13 0.68 -0.75 4.49 4.60 16pkA1 SER 254 HB2 0.06 -0.06 0.15 -0.04 3.95 4.06 16pkA1 SER 254 HB3 0.03 -0.02 0.07 -0.04 3.93 3.96 16pkA1 ILE 255 H 0.02 0.17 0.15 -0.55 8.25 8.04 16pkA1 ILE 255 HA -0.09 0.22 0.97 -0.75 4.18 4.53 16pkA1 ILE 255 HB -0.13 -0.09 0.08 -0.04 1.89 1.71 16pkA1 ILE 255 HG12 0.04 0.03 -0.00 -0.04 1.49 1.51 16pkA1 ILE 255 HG13 -0.01 0.14 -0.24 -0.04 1.21 1.05 16pkA1 ILE 255 HG23 0.11 0.08 -0.26 -0.04 0.93 0.82 16pkA1 ILE 255 HD13 0.06 0.02 -0.17 -0.04 0.88 0.74 16pkA1 GLY 256 H -0.01 0.01 -0.04 -0.55 8.43 7.84 16pkA1 GLY 256 HA2 -0.01 -0.08 0.31 -0.51 4.01 3.72 16pkA1 GLY 256 HA3 -0.03 0.30 0.34 -0.51 4.01 4.11 16pkA1 LYS 257 H -0.04 0.68 0.26 -0.55 8.42 8.77 16pkA1 LYS 257 HA -0.03 0.16 0.69 -0.75 4.32 4.39 16pkA1 LYS 257 HB2 -0.04 0.02 -0.22 -0.04 1.87 1.59 16pkA1 LYS 257 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.79 16pkA1 LYS 257 HG2 -0.02 -0.21 -0.05 -0.04 1.46 1.14 16pkA1 LYS 257 HG3 -0.04 0.06 -0.06 -0.04 1.46 1.38 16pkA1 LYS 257 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 16pkA1 LYS 257 HD3 -0.02 0.09 -0.04 -0.04 1.68 1.68 16pkA1 LYS 257 HE2 -0.01 -0.10 -0.01 -0.04 2.99 2.83 16pkA1 LYS 257 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 16pkA1 SER 258 H -0.12 0.50 -0.25 -0.55 8.46 8.05 16pkA1 SER 258 HA -0.13 -0.06 0.49 -0.75 4.49 4.04 16pkA1 SER 258 HB2 -0.33 0.05 0.05 -0.04 3.95 3.68 16pkA1 SER 258 HB3 -0.83 0.01 0.11 -0.04 3.93 3.18 16pkA1 LYS 259 H 0.07 0.07 0.21 -0.55 8.42 8.21 16pkA1 LYS 259 HA 0.04 0.07 0.48 -0.75 4.32 4.16 16pkA1 LYS 259 HB2 0.08 0.00 0.18 -0.04 1.87 2.08 16pkA1 LYS 259 HB3 0.19 -0.06 0.18 -0.04 1.79 2.07 16pkA1 LYS 259 HG2 0.08 0.03 -0.17 -0.04 1.46 1.36 16pkA1 LYS 259 HG3 0.03 0.01 0.07 -0.04 1.46 1.53 16pkA1 LYS 259 HD2 0.01 -0.01 0.04 -0.04 1.69 1.70 16pkA1 LYS 259 HD3 0.09 -0.06 0.06 -0.04 1.68 1.73 16pkA1 LYS 259 HE2 0.02 -0.11 -0.02 -0.04 2.99 2.84 16pkA1 LYS 259 HE3 0.03 0.07 -0.07 -0.04 2.99 2.99 16pkA1 CYS 260 H 0.05 0.27 0.28 -0.55 8.50 8.56 16pkA1 CYS 260 HA 0.12 0.11 0.61 -0.75 4.58 4.67 16pkA1 CYS 260 HB2 0.10 0.00 -0.09 -0.04 2.97 2.93 16pkA1 CYS 260 HB3 0.13 0.00 -0.49 -0.04 2.97 2.57 16pkA1 GLU 261 H 0.04 0.20 0.09 -0.55 8.60 8.39 16pkA1 GLU 261 HA 0.01 0.24 0.99 -0.75 4.29 4.78 16pkA1 GLU 261 HB2 0.00 -0.02 0.21 -0.04 2.09 2.23 16pkA1 GLU 261 HB3 -0.01 -0.02 0.06 -0.04 1.99 1.98 16pkA1 GLU 261 HG2 0.00 0.14 0.00 -0.04 2.34 2.44 16pkA1 GLU 261 HG3 0.02 0.02 -0.21 -0.04 2.34 2.14 16pkA1 GLU 262 H 0.01 0.29 0.06 -0.55 8.60 8.41 16pkA1 GLU 262 HA 0.01 0.12 0.35 -0.75 4.29 4.02 16pkA1 GLU 262 HB2 0.01 0.06 0.10 -0.04 2.09 2.22 16pkA1 GLU 262 HB3 0.00 0.01 0.06 -0.04 1.99 2.03 16pkA1 GLU 262 HG2 0.01 -0.03 0.07 -0.04 2.34 2.34 16pkA1 GLU 262 HG3 0.01 0.05 0.05 -0.04 2.34 2.41 16pkA1 SER 263 H -0.00 0.06 -0.26 -0.55 8.46 7.72 16pkA1 SER 263 HA 0.00 0.16 0.46 -0.75 4.49 4.35 16pkA1 SER 263 HB2 -0.01 0.07 0.13 -0.04 3.95 4.10 16pkA1 SER 263 HB3 -0.00 0.02 0.09 -0.04 3.93 3.99 16pkA1 LYS 264 H -0.00 0.50 -0.53 -0.55 8.42 7.84 16pkA1 LYS 264 HA 0.04 0.20 0.95 -0.75 4.32 4.76 16pkA1 LYS 264 HB2 -0.02 0.05 0.11 -0.04 1.87 1.97 16pkA1 LYS 264 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 16pkA1 LYS 264 HG2 -0.04 -0.08 -0.29 -0.04 1.46 1.01 16pkA1 LYS 264 HG3 -0.09 -0.14 -0.04 -0.04 1.46 1.16 16pkA1 LYS 264 HD2 -0.24 0.00 -0.02 -0.04 1.69 1.39 16pkA1 LYS 264 HD3 -0.02 0.16 -0.00 -0.04 1.68 1.77 16pkA1 LYS 264 HE2 -0.12 -0.09 -0.04 -0.04 2.99 2.70 16pkA1 LYS 264 HE3 -0.13 0.07 -0.02 -0.04 2.99 2.88 16pkA1 LEU 265 H 0.00 0.41 -0.08 -0.55 8.37 8.15 16pkA1 LEU 265 HA -0.04 0.11 0.41 -0.75 4.35 4.08 16pkA1 LEU 265 HB2 0.00 0.02 0.16 -0.04 1.64 1.78 16pkA1 LEU 265 HB3 -0.00 0.08 0.06 -0.04 1.64 1.74 16pkA1 LEU 265 HG 0.01 -0.07 0.14 -0.04 1.64 1.68 16pkA1 LEU 265 HD13 0.01 0.02 0.05 -0.04 0.93 0.97 16pkA1 LEU 265 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 16pkA1 GLU 266 H 0.01 0.15 -0.10 -0.55 8.60 8.11 16pkA1 GLU 266 HA -0.01 0.13 0.38 -0.75 4.29 4.04 16pkA1 GLU 266 HB2 0.03 -0.02 0.06 -0.04 2.09 2.12 16pkA1 GLU 266 HB3 0.01 0.06 -0.02 -0.04 1.99 1.99 16pkA1 GLU 266 HG2 0.00 0.05 0.02 -0.04 2.34 2.38 16pkA1 GLU 266 HG3 0.01 -0.04 0.05 -0.04 2.34 2.31 16pkA1 PHE 267 H 0.12 0.05 -0.32 -0.55 8.34 7.64 16pkA1 PHE 267 HA -0.03 0.08 0.36 -0.75 4.62 4.28 16pkA1 PHE 267 HB2 -0.04 0.02 0.08 -0.04 3.15 3.16 16pkA1 PHE 267 HB3 -0.09 0.05 0.10 -0.04 3.06 3.08 16pkA1 PHE 267 HD2 -0.10 0.01 -0.11 -0.04 7.28 7.04 16pkA1 PHE 267 HE2 0.07 0.04 -0.08 -0.04 7.38 7.36 16pkA1 PHE 267 HZ 0.08 0.06 -0.05 -0.04 7.32 7.37 16pkA1 ALA 268 H -0.06 0.55 -0.20 -0.55 8.40 8.14 16pkA1 ALA 268 HA -0.61 -0.01 0.35 -0.75 4.34 3.31 16pkA1 ALA 268 HB3 -0.53 0.02 0.04 -0.04 1.41 0.89 16pkA1 ARG 269 H -0.10 0.48 -0.14 -0.55 8.46 8.14 16pkA1 ARG 269 HA -0.00 0.03 0.36 -0.75 4.34 3.98 16pkA1 ARG 269 HB2 -0.04 0.04 0.15 -0.04 1.90 2.01 16pkA1 ARG 269 HB3 -0.02 -0.01 0.02 -0.04 1.80 1.75 16pkA1 ARG 269 HG2 0.01 -0.01 -0.08 -0.04 1.67 1.55 16pkA1 ARG 269 HG3 -0.02 0.02 0.01 -0.04 1.67 1.65 16pkA1 ARG 269 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 16pkA1 ARG 269 HD3 0.00 0.25 -0.02 -0.04 3.22 3.41 16pkA1 SER 270 H -0.15 0.53 -0.15 -0.55 8.46 8.14 16pkA1 SER 270 HA -0.07 0.03 0.41 -0.75 4.49 4.11 16pkA1 SER 270 HB2 -0.24 0.07 0.17 -0.04 3.95 3.91 16pkA1 SER 270 HB3 -0.10 -0.03 0.03 -0.04 3.93 3.79 16pkA1 LEU 271 H -0.41 0.66 -0.08 -0.55 8.37 7.99 16pkA1 LEU 271 HA -0.16 0.02 0.36 -0.75 4.35 3.81 16pkA1 LEU 271 HB2 -0.83 0.01 0.07 -0.04 1.64 0.85 16pkA1 LEU 271 HB3 0.02 0.07 0.12 -0.04 1.64 1.81 16pkA1 LEU 271 HG 0.23 -0.07 -0.07 -0.04 1.64 1.69 16pkA1 LEU 271 HD13 0.11 -0.01 -0.27 -0.04 0.93 0.73 16pkA1 LEU 271 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 16pkA1 LEU 272 H 0.04 0.56 -0.09 -0.55 8.37 8.33 16pkA1 LEU 272 HA 0.04 0.01 0.38 -0.75 4.35 4.03 16pkA1 LEU 272 HB2 0.06 0.11 0.12 -0.04 1.64 1.89 16pkA1 LEU 272 HB3 0.06 -0.02 0.02 -0.04 1.64 1.66 16pkA1 LEU 272 HG 0.33 0.16 0.06 -0.04 1.64 2.15 16pkA1 LEU 272 HD13 0.20 -0.02 -0.07 -0.04 0.93 1.00 16pkA1 LEU 272 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 16pkA1 LYS 273 H -0.02 0.43 -0.32 -0.55 8.42 7.96 16pkA1 LYS 273 HA -0.00 -0.00 0.43 -0.75 4.32 3.99 16pkA1 LYS 273 HB2 -0.02 0.02 0.14 -0.04 1.87 1.97 16pkA1 LYS 273 HB3 -0.03 0.16 0.25 -0.04 1.79 2.13 16pkA1 LYS 273 HG2 -0.02 -0.05 0.01 -0.04 1.46 1.36 16pkA1 LYS 273 HG3 -0.01 0.01 -0.16 -0.04 1.46 1.25 16pkA1 LYS 273 HD2 -0.01 -0.01 0.08 -0.04 1.69 1.71 16pkA1 LYS 273 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.65 16pkA1 LYS 273 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 16pkA1 LYS 273 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 16pkA1 LYS 274 H -0.04 0.67 0.02 -0.55 8.42 8.52 16pkA1 LYS 274 HA -0.01 -0.02 0.35 -0.75 4.32 3.89 16pkA1 LYS 274 HB2 -0.03 0.09 0.17 -0.04 1.87 2.06 16pkA1 LYS 274 HB3 -0.01 -0.01 -0.02 -0.04 1.79 1.71 16pkA1 LYS 274 HG2 -0.01 -0.05 0.03 -0.04 1.46 1.38 16pkA1 LYS 274 HG3 -0.04 0.14 0.02 -0.04 1.46 1.54 16pkA1 LYS 274 HD2 0.01 0.04 -0.03 -0.04 1.69 1.66 16pkA1 LYS 274 HD3 -0.00 -0.05 -0.04 -0.04 1.68 1.54 16pkA1 LYS 274 HE2 -0.10 -0.04 -0.21 -0.04 2.99 2.60 16pkA1 LYS 274 HE3 -0.01 0.04 -0.06 -0.04 2.99 2.92 16pkA1 ALA 275 H -0.01 0.62 -0.16 -0.55 8.40 8.31 16pkA1 ALA 275 HA -0.01 0.04 0.36 -0.75 4.34 3.97 16pkA1 ALA 275 HB3 -0.01 0.02 0.04 -0.04 1.41 1.42 16pkA1 GLU 276 H -0.01 0.48 -0.11 -0.55 8.60 8.42 16pkA1 GLU 276 HA -0.01 0.07 0.43 -0.75 4.29 4.02 16pkA1 GLU 276 HB2 -0.00 0.12 0.23 -0.04 2.09 2.39 16pkA1 GLU 276 HB3 -0.00 -0.07 0.03 -0.04 1.99 1.91 16pkA1 GLU 276 HG2 -0.00 -0.02 0.08 -0.04 2.34 2.35 16pkA1 GLU 276 HG3 0.00 0.21 0.12 -0.04 2.34 2.63 16pkA1 ASP 277 H -0.01 0.54 -0.10 -0.55 8.40 8.29 16pkA1 ASP 277 HA -0.01 -0.03 0.38 -0.75 4.63 4.21 16pkA1 ASP 277 HB2 -0.01 0.15 0.17 -0.04 2.71 2.98 16pkA1 ASP 277 HB3 -0.01 -0.07 0.04 -0.04 2.70 2.63 16pkA1 ARG 278 H -0.01 0.47 -0.23 -0.55 8.46 8.14 16pkA1 ARG 278 HA -0.01 0.04 0.58 -0.75 4.34 4.19 16pkA1 ARG 278 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 16pkA1 ARG 278 HB3 -0.01 0.03 0.11 -0.04 1.80 1.89 16pkA1 ARG 278 HG2 -0.00 -0.05 -0.03 -0.04 1.67 1.54 16pkA1 ARG 278 HG3 -0.00 0.10 0.01 -0.04 1.67 1.74 16pkA1 ARG 278 HD2 0.00 -0.03 -0.17 -0.04 3.22 2.99 16pkA1 ARG 278 HD3 0.00 0.04 -0.13 -0.04 3.22 3.09 16pkA1 LYS 279 H -0.02 0.36 -0.64 -0.55 8.42 7.57 16pkA1 LYS 279 HA -0.04 0.01 0.32 -0.75 4.32 3.86 16pkA1 LYS 279 HB2 -0.04 0.15 0.04 -0.04 1.87 1.98 16pkA1 LYS 279 HB3 -0.05 -0.12 0.18 -0.04 1.79 1.76 16pkA1 LYS 279 HG2 -0.02 0.15 0.01 -0.04 1.46 1.55 16pkA1 LYS 279 HG3 -0.02 0.05 -0.24 -0.04 1.46 1.21 16pkA1 LYS 279 HD2 -0.02 -0.03 -0.00 -0.04 1.69 1.59 16pkA1 LYS 279 HD3 -0.02 -0.06 0.03 -0.04 1.68 1.58 16pkA1 LYS 279 HE2 -0.01 0.02 0.02 -0.04 2.99 2.97 16pkA1 LYS 279 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 16pkA1 VAL 280 H -0.04 0.56 -0.09 -0.55 8.24 8.12 16pkA1 VAL 280 HA -0.11 0.23 0.62 -0.75 4.13 4.11 16pkA1 VAL 280 HB -0.03 -0.14 0.01 -0.04 2.12 1.92 16pkA1 VAL 280 HG13 -0.04 -0.06 -0.54 -0.04 0.97 0.28 16pkA1 VAL 280 HG23 -0.03 0.09 -0.09 -0.04 0.95 0.87 16pkA1 GLN 281 H -0.22 0.71 0.28 -0.55 8.47 8.70 16pkA1 GLN 281 HA -0.03 0.07 0.71 -0.75 4.36 4.35 16pkA1 GLN 281 HB2 -0.18 0.02 0.24 -0.04 2.15 2.19 16pkA1 GLN 281 HB3 0.07 -0.06 0.02 -0.04 2.02 2.01 16pkA1 GLN 281 HG2 -0.04 -0.04 -0.03 -0.04 2.40 2.25 16pkA1 GLN 281 HG3 -0.17 0.16 -0.02 -0.04 2.39 2.32 16pkA1 GLN 281 HE21 -0.07 -0.05 0.01 -0.04 6.97 6.82 16pkA1 GLN 281 HE22 -0.21 0.13 0.04 -0.04 7.69 7.61 16pkA1 VAL 282 H -0.01 0.21 0.16 -0.55 8.24 8.05 16pkA1 VAL 282 HA -0.04 0.23 0.91 -0.75 4.13 4.47 16pkA1 VAL 282 HB -0.02 -0.03 0.10 -0.04 2.12 2.13 16pkA1 VAL 282 HG13 -0.12 -0.03 -0.19 -0.04 0.97 0.59 16pkA1 VAL 282 HG23 -0.04 0.03 -0.11 -0.04 0.95 0.79 16pkA1 ILE 283 H -0.08 0.75 0.38 -0.55 8.25 8.75 16pkA1 ILE 283 HA 0.03 0.16 0.95 -0.75 4.18 4.57 16pkA1 ILE 283 HB -0.11 -0.08 0.11 -0.04 1.89 1.76 16pkA1 ILE 283 HG12 0.05 0.08 -0.20 -0.04 1.49 1.39 16pkA1 ILE 283 HG13 0.04 0.03 -0.41 -0.04 1.21 0.82 16pkA1 ILE 283 HG23 0.20 0.01 -0.06 -0.04 0.93 1.04 16pkA1 ILE 283 HD13 0.01 -0.01 -0.11 -0.04 0.88 0.74 16pkA1 LEU 284 H 0.05 0.19 0.11 -0.55 8.37 8.18 16pkA1 LEU 284 HA 0.06 0.19 0.86 -0.75 4.35 4.70 16pkA1 LEU 284 HB2 0.05 0.01 0.02 -0.04 1.64 1.68 16pkA1 LEU 284 HB3 0.06 0.04 0.08 -0.04 1.64 1.79 16pkA1 LEU 284 HG -0.10 -0.01 -0.25 -0.04 1.64 1.24 16pkA1 LEU 284 HD13 0.09 0.00 -0.12 -0.04 0.93 0.86 16pkA1 LEU 284 HD23 -0.13 0.01 0.03 -0.04 0.89 0.76 16pkA1 PRO 285 HA -0.16 -0.04 0.49 -0.51 4.44 4.21 16pkA1 PRO 285 HB2 -0.06 0.04 0.03 -0.04 2.28 2.25 16pkA1 PRO 285 HB3 -0.17 -0.01 0.19 -0.04 2.02 2.00 16pkA1 PRO 285 HG2 0.10 -0.02 0.09 -0.04 2.03 2.16 16pkA1 PRO 285 HG3 0.05 0.05 0.19 -0.04 2.03 2.28 16pkA1 PRO 285 HD2 0.10 0.06 0.17 -0.04 3.68 3.96 16pkA1 PRO 285 HD3 0.09 0.36 0.31 -0.04 3.65 4.36 16pkA1 ILE 286 H -0.22 0.02 0.18 -0.55 8.25 7.69 16pkA1 ILE 286 HA -0.17 0.20 0.80 -0.75 4.18 4.25 16pkA1 ILE 286 HB -0.09 0.01 0.12 -0.04 1.89 1.90 16pkA1 ILE 286 HG12 -0.15 -0.05 -0.07 -0.04 1.49 1.18 16pkA1 ILE 286 HG13 -0.13 -0.11 -0.32 -0.04 1.21 0.61 16pkA1 ILE 286 HG23 -0.04 0.06 -0.07 -0.04 0.93 0.84 16pkA1 ILE 286 HD13 -0.06 0.06 -0.13 -0.04 0.88 0.71 16pkA1 ASP 287 H -0.37 0.16 0.02 -0.55 8.40 7.66 16pkA1 ASP 287 HA -0.25 0.37 0.03 -0.75 4.63 4.03 16pkA1 ASP 287 HB2 -0.08 0.26 0.04 -0.04 2.71 2.89 16pkA1 ASP 287 HB3 -0.11 0.33 -0.12 -0.04 2.70 2.76 16pkA1 HIS 288 H -0.01 0.27 0.18 -0.55 8.41 8.31 16pkA1 HIS 288 HA 0.02 0.08 1.00 -0.75 4.63 4.98 16pkA1 HIS 288 HB2 0.00 -0.01 -0.19 -0.04 3.26 3.02 16pkA1 HIS 288 HB3 0.05 0.03 0.01 -0.04 3.20 3.24 16pkA1 HIS 288 HD2 -0.02 0.15 -0.35 -0.04 6.97 6.70 16pkA1 HIS 288 HE1 0.22 -0.01 -0.12 -0.04 7.75 7.80 16pkA1 VAL 289 H 0.15 0.57 0.20 -0.55 8.24 8.61 16pkA1 VAL 289 HA 0.10 0.32 0.85 -0.75 4.13 4.64 16pkA1 VAL 289 HB 0.15 -0.16 0.11 -0.04 2.12 2.18 16pkA1 VAL 289 HG13 0.22 0.05 -0.08 -0.04 0.97 1.12 16pkA1 VAL 289 HG23 0.08 -0.00 -0.14 -0.04 0.95 0.85 16pkA1 CYS 290 H 0.10 0.95 0.34 -0.55 8.50 9.34 16pkA1 CYS 290 HA -0.02 0.10 1.13 -0.75 4.58 5.04 16pkA1 CYS 290 HB2 0.13 0.00 -0.17 -0.04 2.97 2.89 16pkA1 CYS 290 HB3 0.05 0.00 -0.21 -0.04 2.97 2.77 16pkA1 HIS 291 H 0.06 0.60 0.38 -0.55 8.41 8.90 16pkA1 HIS 291 HA 0.09 0.09 0.74 -0.75 4.63 4.79 16pkA1 HIS 291 HB2 0.09 0.04 -0.08 -0.04 3.26 3.27 16pkA1 HIS 291 HB3 -0.04 0.14 0.12 -0.04 3.20 3.38 16pkA1 HIS 291 HD2 0.04 0.17 0.04 -0.04 6.97 7.17 16pkA1 HIS 291 HE1 0.01 0.05 0.02 -0.04 7.75 7.79 16pkA1 THR 292 H -1.05 0.15 0.20 -0.55 8.28 7.03 16pkA1 THR 292 HA -0.51 0.28 0.77 -0.75 4.39 4.18 16pkA1 THR 292 HB -0.34 0.05 0.20 -0.04 4.32 4.19 16pkA1 THR 292 HG23 -0.63 0.02 0.05 -0.04 1.22 0.61 16pkA1 GLU 293 H -0.50 0.15 -0.17 -0.55 8.60 7.54 16pkA1 GLU 293 HA -0.04 0.15 0.44 -0.75 4.29 4.09 16pkA1 GLU 293 HB2 0.03 -0.04 0.04 -0.04 2.09 2.07 16pkA1 GLU 293 HB3 -0.09 0.17 -0.06 -0.04 1.99 1.98 16pkA1 GLU 293 HG2 -0.23 -0.11 -0.14 -0.04 2.34 1.83 16pkA1 GLU 293 HG3 0.11 -0.03 -0.27 -0.04 2.34 2.11 16pkA1 PHE 294 H 0.19 0.19 0.05 -0.55 8.34 8.21 16pkA1 PHE 294 HA 0.02 0.11 0.50 -0.75 4.62 4.49 16pkA1 PHE 294 HB2 -0.00 0.02 0.12 -0.04 3.15 3.24 16pkA1 PHE 294 HB3 0.02 0.02 0.23 -0.04 3.06 3.28 16pkA1 PHE 294 HD2 0.01 0.02 0.03 -0.04 7.28 7.30 16pkA1 PHE 294 HE2 0.03 -0.01 0.00 -0.04 7.38 7.36 16pkA1 PHE 294 HZ 0.05 -0.07 0.01 -0.04 7.32 7.26 16pkA1 LYS 295 H 0.15 0.66 0.05 -0.55 8.42 8.72 16pkA1 LYS 295 HA 0.06 0.11 0.71 -0.75 4.32 4.45 16pkA1 LYS 295 HB2 0.19 -0.02 -0.20 -0.04 1.87 1.80 16pkA1 LYS 295 HB3 0.08 0.05 -0.02 -0.04 1.79 1.86 16pkA1 LYS 295 HG2 0.10 0.08 -0.08 -0.04 1.46 1.52 16pkA1 LYS 295 HG3 0.13 -0.15 -0.72 -0.04 1.46 0.68 16pkA1 LYS 295 HD2 0.10 -0.02 -0.14 -0.04 1.69 1.59 16pkA1 LYS 295 HD3 0.07 0.03 -0.06 -0.04 1.68 1.67 16pkA1 LYS 295 HE2 0.05 0.02 -0.06 -0.04 2.99 2.96 16pkA1 LYS 295 HE3 0.06 0.02 -0.05 -0.04 2.99 2.98 16pkA1 ALA 296 H 0.02 0.13 0.11 -0.55 8.40 8.12 16pkA1 ALA 296 HA -0.07 0.09 0.55 -0.75 4.34 4.15 16pkA1 ALA 296 HB3 -0.14 0.01 0.05 -0.04 1.41 1.28 16pkA1 VAL 297 H -0.23 0.30 0.20 -0.55 8.24 7.97 16pkA1 VAL 297 HA -0.13 0.14 0.71 -0.75 4.13 4.10 16pkA1 VAL 297 HB -0.51 0.06 -0.15 -0.04 2.12 1.48 16pkA1 VAL 297 HG13 -0.29 0.01 -0.11 -0.04 0.97 0.54 16pkA1 VAL 297 HG23 -0.13 -0.04 -0.01 -0.04 0.95 0.73 16pkA1 ASP 298 H -0.09 0.15 0.11 -0.55 8.40 8.02 16pkA1 ASP 298 HA -0.10 0.08 0.50 -0.75 4.63 4.35 16pkA1 ASP 298 HB2 -0.05 -0.02 0.13 -0.04 2.71 2.72 16pkA1 ASP 298 HB3 -0.05 0.06 -0.01 -0.04 2.70 2.66 16pkA1 SER 299 H -0.05 0.01 -0.19 -0.55 8.46 7.68 16pkA1 SER 299 HA -0.02 0.28 0.93 -0.75 4.49 4.93 16pkA1 SER 299 HB2 -0.01 -0.06 0.14 -0.04 3.95 3.98 16pkA1 SER 299 HB3 0.00 0.06 0.11 -0.04 3.93 4.06 16pkA1 PRO 300 HA 0.07 -0.03 0.44 -0.51 4.44 4.40 16pkA1 PRO 300 HB2 0.16 -0.00 -0.06 -0.04 2.28 2.33 16pkA1 PRO 300 HB3 0.26 0.03 0.04 -0.04 2.02 2.30 16pkA1 PRO 300 HG2 0.08 0.05 0.02 -0.04 2.03 2.14 16pkA1 PRO 300 HG3 0.00 0.02 0.02 -0.04 2.03 2.04 16pkA1 PRO 300 HD2 0.01 0.09 0.07 -0.04 3.68 3.81 16pkA1 PRO 300 HD3 -0.05 0.24 -0.57 -0.04 3.65 3.23 16pkA1 LEU 301 H 0.17 0.32 0.34 -0.55 8.37 8.65 16pkA1 LEU 301 HA 0.06 0.10 0.55 -0.75 4.35 4.30 16pkA1 LEU 301 HB2 0.13 -0.01 0.11 -0.04 1.64 1.83 16pkA1 LEU 301 HB3 0.11 -0.07 0.04 -0.04 1.64 1.68 16pkA1 LEU 301 HG -0.02 0.05 0.02 -0.04 1.64 1.64 16pkA1 LEU 301 HD13 -0.29 -0.01 -0.05 -0.04 0.93 0.54 16pkA1 LEU 301 HD23 -0.07 -0.02 -0.41 -0.04 0.89 0.35 16pkA1 ILE 302 H 0.02 0.22 0.22 -0.55 8.25 8.17 16pkA1 ILE 302 HA 0.05 0.29 1.07 -0.75 4.18 4.83 16pkA1 ILE 302 HB 0.01 -0.02 0.17 -0.04 1.89 2.02 16pkA1 ILE 302 HG12 0.04 -0.04 -0.06 -0.04 1.49 1.39 16pkA1 ILE 302 HG13 0.04 0.12 -0.25 -0.04 1.21 1.08 16pkA1 ILE 302 HG23 0.00 0.02 -0.03 -0.04 0.93 0.88 16pkA1 ILE 302 HD13 0.02 -0.01 0.00 -0.04 0.88 0.85 16pkA1 THR 303 H 0.05 0.45 0.29 -0.55 8.28 8.52 16pkA1 THR 303 HA -0.00 0.10 0.66 -0.75 4.39 4.40 16pkA1 THR 303 HB 0.04 0.03 0.18 -0.04 4.32 4.52 16pkA1 THR 303 HG23 0.05 0.02 -0.02 -0.04 1.22 1.22 16pkA1 GLU 304 H -0.00 0.11 0.21 -0.55 8.60 8.37 16pkA1 GLU 304 HA -0.02 0.15 0.79 -0.75 4.29 4.46 16pkA1 GLU 304 HB2 -0.00 -0.04 0.15 -0.04 2.09 2.16 16pkA1 GLU 304 HB3 -0.01 0.02 0.04 -0.04 1.99 2.01 16pkA1 GLU 304 HG2 -0.01 0.01 0.02 -0.04 2.34 2.32 16pkA1 GLU 304 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 16pkA1 ASP 305 H -0.00 0.05 0.03 -0.55 8.40 7.93 16pkA1 ASP 305 HA -0.07 0.56 0.70 -0.75 4.63 5.06 16pkA1 ASP 305 HB2 -0.04 -0.03 0.22 -0.04 2.71 2.83 16pkA1 ASP 305 HB3 -0.01 0.10 -0.11 -0.04 2.70 2.64 16pkA1 GLN 306 H -0.18 0.18 0.07 -0.55 8.47 7.99 16pkA1 GLN 306 HA -0.14 0.03 0.10 -0.75 4.36 3.60 16pkA1 GLN 306 HB2 -1.14 -0.04 0.01 -0.04 2.15 0.93 16pkA1 GLN 306 HB3 -0.77 -0.01 -0.05 -0.04 2.02 1.15 16pkA1 GLN 306 HG2 -0.71 0.01 0.01 -0.04 2.40 1.68 16pkA1 GLN 306 HG3 -0.31 0.24 0.13 -0.04 2.39 2.41 16pkA1 GLN 306 HE21 -0.03 0.00 0.04 -0.04 6.97 6.94 16pkA1 GLN 306 HE22 -0.10 0.07 -0.00 -0.04 7.69 7.62 16pkA1 ASN 307 H 0.02 -0.04 -0.36 -0.55 8.53 7.61 16pkA1 ASN 307 HA 0.11 0.24 0.59 -0.75 4.76 4.94 16pkA1 ASN 307 HB2 0.07 -0.06 0.01 -0.04 2.88 2.86 16pkA1 ASN 307 HB3 0.08 0.04 -0.03 -0.04 2.79 2.83 16pkA1 ASN 307 HD21 0.30 0.08 -0.00 -0.04 7.03 7.37 16pkA1 ASN 307 HD22 0.13 -0.04 0.00 -0.04 7.74 7.78 16pkA1 ILE 308 H 0.01 0.69 0.19 -0.55 8.25 8.59 16pkA1 ILE 308 HA -0.04 0.13 0.70 -0.75 4.18 4.22 16pkA1 ILE 308 HB -0.13 -0.12 -0.15 -0.04 1.89 1.44 16pkA1 ILE 308 HG12 -0.41 -0.09 -0.19 -0.04 1.49 0.76 16pkA1 ILE 308 HG13 -0.25 0.14 -0.39 -0.04 1.21 0.66 16pkA1 ILE 308 HG23 -0.12 0.01 -0.37 -0.04 0.93 0.41 16pkA1 ILE 308 HD13 -0.73 -0.04 -0.01 -0.04 0.88 0.06 16pkA1 PRO 309 HA -0.03 0.01 0.36 -0.51 4.44 4.27 16pkA1 PRO 309 HB2 -0.28 0.04 -0.14 -0.04 2.28 1.85 16pkA1 PRO 309 HB3 -0.16 0.05 0.01 -0.04 2.02 1.89 16pkA1 PRO 309 HG2 -0.44 0.02 -0.05 -0.04 2.03 1.52 16pkA1 PRO 309 HG3 -0.15 0.05 -0.02 -0.04 2.03 1.87 16pkA1 PRO 309 HD2 -0.11 0.04 -0.02 -0.04 3.68 3.55 16pkA1 PRO 309 HD3 -0.07 0.20 0.12 -0.04 3.65 3.85 16pkA1 GLU 310 H 0.02 0.10 0.15 -0.55 8.60 8.32 16pkA1 GLU 310 HA 0.02 -0.02 0.47 -0.75 4.29 4.00 16pkA1 GLU 310 HB2 0.02 0.01 0.17 -0.04 2.09 2.25 16pkA1 GLU 310 HB3 0.03 0.03 0.04 -0.04 1.99 2.05 16pkA1 GLU 310 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 16pkA1 GLU 310 HG3 0.01 -0.05 0.09 -0.04 2.34 2.35 16pkA1 GLY 311 H 0.01 0.09 0.16 -0.55 8.43 8.15 16pkA1 GLY 311 HA2 -0.02 0.01 0.34 -0.51 4.01 3.83 16pkA1 GLY 311 HA3 0.02 0.11 0.37 -0.51 4.01 4.00 16pkA1 HIS 312 H 0.10 0.40 -0.31 -0.55 8.41 8.06 16pkA1 HIS 312 HA -0.07 0.24 0.76 -0.75 4.63 4.81 16pkA1 HIS 312 HB2 -0.05 0.13 -0.14 -0.04 3.26 3.16 16pkA1 HIS 312 HB3 -0.05 -0.07 -0.17 -0.04 3.20 2.87 16pkA1 HIS 312 HD2 0.03 -0.07 -0.31 -0.04 6.97 6.57 16pkA1 HIS 312 HE1 -0.01 0.00 -0.10 -0.04 7.75 7.60 16pkA1 MET 313 H -0.03 0.72 0.24 -0.55 8.47 8.85 16pkA1 MET 313 HA -0.12 0.11 0.68 -0.75 4.52 4.43 16pkA1 MET 313 HB2 -0.03 -0.00 -0.10 -0.04 2.15 1.98 16pkA1 MET 313 HB3 -0.04 0.09 -0.31 -0.04 2.03 1.73 16pkA1 MET 313 HG2 -0.04 0.12 -0.12 -0.04 2.63 2.55 16pkA1 MET 313 HG3 -0.03 -0.07 -0.09 -0.04 2.56 2.33 16pkA1 MET 313 HE3 0.02 0.06 -0.12 -0.04 2.10 2.01 16pkA1 ALA 314 H -0.39 0.17 0.10 -0.55 8.40 7.73 16pkA1 ALA 314 HA -0.10 0.14 0.69 -0.75 4.34 4.31 16pkA1 ALA 314 HB3 -0.53 0.02 0.05 -0.04 1.41 0.90 16pkA1 LEU 315 H -0.06 0.82 0.50 -0.55 8.37 9.09 16pkA1 LEU 315 HA -0.01 0.13 0.96 -0.75 4.35 4.68 16pkA1 LEU 315 HB2 -0.94 0.08 -0.01 -0.04 1.64 0.73 16pkA1 LEU 315 HB3 -0.80 -0.11 0.12 -0.04 1.64 0.80 16pkA1 LEU 315 HG -0.22 0.08 -0.54 -0.04 1.64 0.92 16pkA1 LEU 315 HD13 -0.55 0.00 -0.06 -0.04 0.93 0.28 16pkA1 LEU 315 HD23 -0.12 0.01 -0.07 -0.04 0.89 0.66 16pkA1 ASP 316 H 0.11 0.40 0.35 -0.55 8.40 8.71 16pkA1 ASP 316 HA 0.15 0.05 0.52 -0.75 4.63 4.60 16pkA1 ASP 316 HB2 0.23 0.07 -0.05 -0.04 2.71 2.92 16pkA1 ASP 316 HB3 0.17 0.07 0.02 -0.04 2.70 2.92 16pkA1 ILE 317 H 0.09 0.08 0.13 -0.55 8.25 8.01 16pkA1 ILE 317 HA 0.05 0.17 0.79 -0.75 4.18 4.44 16pkA1 ILE 317 HB -0.19 0.01 0.09 -0.04 1.89 1.76 16pkA1 ILE 317 HG12 0.03 -0.13 0.09 -0.04 1.49 1.44 16pkA1 ILE 317 HG13 -0.04 0.01 -0.05 -0.04 1.21 1.09 16pkA1 ILE 317 HG23 0.00 0.05 0.13 -0.04 0.93 1.08 16pkA1 ILE 317 HD13 -0.12 0.03 -0.10 -0.04 0.88 0.65 16pkA1 GLY 318 H -0.10 0.46 0.04 -0.55 8.43 8.28 16pkA1 GLY 318 HA2 0.00 0.21 0.41 -0.51 4.01 4.12 16pkA1 GLY 318 HA3 -0.05 0.03 -0.01 -0.51 4.01 3.47 16pkA1 PRO 319 HA -0.04 0.08 0.31 -0.51 4.44 4.28 16pkA1 PRO 319 HB2 -0.03 0.05 0.03 -0.04 2.28 2.29 16pkA1 PRO 319 HB3 -0.02 0.09 0.04 -0.04 2.02 2.09 16pkA1 PRO 319 HG2 -0.01 0.12 0.05 -0.04 2.03 2.16 16pkA1 PRO 319 HG3 -0.01 0.07 0.05 -0.04 2.03 2.11 16pkA1 PRO 319 HD2 -0.03 0.15 0.11 -0.04 3.68 3.86 16pkA1 PRO 319 HD3 -0.00 0.15 0.13 -0.04 3.65 3.89 16pkA1 LYS 320 H -0.07 0.18 -0.14 -0.55 8.42 7.84 16pkA1 LYS 320 HA -0.06 0.14 0.43 -0.75 4.32 4.07 16pkA1 LYS 320 HB2 -0.09 -0.04 -0.09 -0.04 1.87 1.61 16pkA1 LYS 320 HB3 -0.07 0.07 -0.04 -0.04 1.79 1.71 16pkA1 LYS 320 HG2 -0.04 0.04 0.01 -0.04 1.46 1.42 16pkA1 LYS 320 HG3 -0.05 -0.07 0.02 -0.04 1.46 1.32 16pkA1 LYS 320 HD2 -0.06 0.09 -0.00 -0.04 1.69 1.68 16pkA1 LYS 320 HD3 -0.04 0.02 0.02 -0.04 1.68 1.63 16pkA1 LYS 320 HE2 -0.02 -0.03 0.03 -0.04 2.99 2.93 16pkA1 LYS 320 HE3 -0.03 -0.05 0.04 -0.04 2.99 2.90 16pkA1 THR 321 H -0.17 0.06 -0.40 -0.55 8.28 7.23 16pkA1 THR 321 HA -0.29 0.12 0.39 -0.75 4.39 3.85 16pkA1 THR 321 HB -0.30 0.12 0.06 -0.04 4.32 4.16 16pkA1 THR 321 HG23 -0.92 0.04 -0.11 -0.04 1.22 0.20 16pkA1 ILE 322 H -0.18 0.51 -0.19 -0.55 8.25 7.84 16pkA1 ILE 322 HA -0.17 -0.01 0.31 -0.75 4.18 3.55 16pkA1 ILE 322 HB -0.07 0.12 0.06 -0.04 1.89 1.96 16pkA1 ILE 322 HG12 -0.06 -0.06 -0.05 -0.04 1.49 1.28 16pkA1 ILE 322 HG13 -0.10 0.06 -0.15 -0.04 1.21 0.98 16pkA1 ILE 322 HG23 -0.03 0.00 -0.18 -0.04 0.93 0.68 16pkA1 ILE 322 HD13 0.00 -0.03 -0.27 -0.04 0.88 0.55 16pkA1 GLU 323 H -0.08 0.50 -0.25 -0.55 8.60 8.22 16pkA1 GLU 323 HA -0.04 0.01 0.27 -0.75 4.29 3.78 16pkA1 GLU 323 HB2 -0.04 -0.00 0.08 -0.04 2.09 2.09 16pkA1 GLU 323 HB3 -0.05 0.10 0.16 -0.04 1.99 2.15 16pkA1 GLU 323 HG2 -0.03 0.03 -0.24 -0.04 2.34 2.05 16pkA1 GLU 323 HG3 -0.02 -0.02 -0.00 -0.04 2.34 2.26 16pkA1 LYS 324 H -0.08 0.47 -0.18 -0.55 8.42 8.08 16pkA1 LYS 324 HA -0.00 0.05 0.38 -0.75 4.32 3.99 16pkA1 LYS 324 HB2 -0.05 0.09 0.15 -0.04 1.87 2.02 16pkA1 LYS 324 HB3 0.09 0.01 -0.01 -0.04 1.79 1.84 16pkA1 LYS 324 HG2 0.00 -0.01 0.01 -0.04 1.46 1.43 16pkA1 LYS 324 HG3 0.03 -0.01 -0.02 -0.04 1.46 1.42 16pkA1 LYS 324 HD2 0.06 0.01 -0.10 -0.04 1.69 1.61 16pkA1 LYS 324 HD3 0.02 -0.05 0.10 -0.04 1.68 1.71 16pkA1 LYS 324 HE2 0.01 0.04 -0.03 -0.04 2.99 2.96 16pkA1 LYS 324 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 16pkA1 TYR 325 H 0.03 0.68 -0.07 -0.55 8.29 8.38 16pkA1 TYR 325 HA -0.12 0.04 0.42 -0.75 4.56 4.15 16pkA1 TYR 325 HB2 -0.11 0.05 0.08 -0.04 3.06 3.03 16pkA1 TYR 325 HB3 -0.16 -0.05 -0.07 -0.04 2.98 2.66 16pkA1 TYR 325 HD2 -0.11 -0.06 -0.17 -0.04 7.15 6.77 16pkA1 TYR 325 HE2 -0.07 -0.00 -0.28 -0.04 6.85 6.46 16pkA1 VAL 326 H 0.01 0.67 -0.13 -0.55 8.24 8.25 16pkA1 VAL 326 HA -0.05 -0.02 0.35 -0.75 4.13 3.66 16pkA1 VAL 326 HB -0.02 0.12 0.09 -0.04 2.12 2.27 16pkA1 VAL 326 HG13 -0.02 -0.01 -0.13 -0.04 0.97 0.77 16pkA1 VAL 326 HG23 -0.03 -0.01 -0.05 -0.04 0.95 0.81 16pkA1 GLN 327 H -0.02 0.50 -0.22 -0.55 8.47 8.18 16pkA1 GLN 327 HA -0.04 0.03 0.33 -0.75 4.36 3.92 16pkA1 GLN 327 HB2 -0.03 -0.03 0.08 -0.04 2.15 2.14 16pkA1 GLN 327 HB3 -0.03 0.10 0.16 -0.04 2.02 2.21 16pkA1 GLN 327 HG2 -0.05 0.03 -0.22 -0.04 2.40 2.11 16pkA1 GLN 327 HG3 -0.03 -0.04 -0.02 -0.04 2.39 2.26 16pkA1 GLN 327 HE21 -0.01 -0.05 -0.04 -0.04 6.97 6.83 16pkA1 GLN 327 HE22 -0.02 -0.02 -0.04 -0.04 7.69 7.57 16pkA1 THR 328 H -0.08 0.48 -0.21 -0.55 8.28 7.92 16pkA1 THR 328 HA -0.30 0.05 0.38 -0.75 4.39 3.77 16pkA1 THR 328 HB -0.22 0.05 0.12 -0.04 4.32 4.23 16pkA1 THR 328 HG23 -0.76 -0.01 -0.15 -0.04 1.22 0.25 16pkA1 ILE 329 H -0.13 0.54 -0.16 -0.55 8.25 7.94 16pkA1 ILE 329 HA -0.13 -0.00 0.30 -0.75 4.18 3.59 16pkA1 ILE 329 HB -0.08 0.10 0.07 -0.04 1.89 1.93 16pkA1 ILE 329 HG12 -0.14 -0.04 -0.07 -0.04 1.49 1.20 16pkA1 ILE 329 HG13 -0.16 0.11 0.01 -0.04 1.21 1.13 16pkA1 ILE 329 HG23 -0.05 -0.01 -0.23 -0.04 0.93 0.59 16pkA1 ILE 329 HD13 -0.18 -0.05 -0.14 -0.04 0.88 0.46 16pkA1 GLY 330 H -0.08 0.33 -0.50 -0.55 8.43 7.64 16pkA1 GLY 330 HA2 -0.03 0.01 0.31 -0.51 4.01 3.79 16pkA1 GLY 330 HA3 -0.04 -0.03 0.27 -0.51 4.01 3.70 16pkA1 LYS 331 H -0.13 0.46 -0.50 -0.55 8.42 7.70 16pkA1 LYS 331 HA -0.05 0.10 0.69 -0.75 4.32 4.30 16pkA1 LYS 331 HB2 -0.18 0.09 0.03 -0.04 1.87 1.77 16pkA1 LYS 331 HB3 0.00 -0.09 0.13 -0.04 1.79 1.79 16pkA1 LYS 331 HG2 -0.05 -0.05 -0.05 -0.04 1.46 1.27 16pkA1 LYS 331 HG3 -0.12 0.22 0.05 -0.04 1.46 1.58 16pkA1 LYS 331 HD2 -0.08 -0.00 -0.00 -0.04 1.69 1.56 16pkA1 LYS 331 HD3 0.02 -0.04 -0.00 -0.04 1.68 1.61 16pkA1 LYS 331 HE2 -0.11 -0.03 -0.14 -0.04 2.99 2.68 16pkA1 LYS 331 HE3 0.00 -0.06 -0.05 -0.04 2.99 2.84 16pkA1 CYS 332 H -0.06 0.39 -0.27 -0.55 8.50 8.00 16pkA1 CYS 332 HA 0.03 0.16 0.95 -0.75 4.58 4.97 16pkA1 CYS 332 HB2 -0.02 0.01 0.03 -0.04 2.97 2.95 16pkA1 CYS 332 HB3 0.03 0.18 0.13 -0.04 2.97 3.28 16pkA1 LYS 333 H 0.03 0.49 0.15 -0.55 8.42 8.54 16pkA1 LYS 333 HA 0.02 0.14 0.76 -0.75 4.32 4.49 16pkA1 LYS 333 HB2 0.02 0.05 -0.53 -0.04 1.87 1.37 16pkA1 LYS 333 HB3 0.02 -0.09 -0.07 -0.04 1.79 1.61 16pkA1 LYS 333 HG2 0.01 -0.00 -0.04 -0.04 1.46 1.38 16pkA1 LYS 333 HG3 0.01 0.01 -0.19 -0.04 1.46 1.25 16pkA1 LYS 333 HD2 0.01 -0.09 0.02 -0.04 1.69 1.58 16pkA1 LYS 333 HD3 0.01 0.42 0.08 -0.04 1.68 2.15 16pkA1 LYS 333 HE2 0.01 -0.08 0.04 -0.04 2.99 2.92 16pkA1 LYS 333 HE3 0.02 -0.07 -0.00 -0.04 2.99 2.90 16pkA1 SER 334 H 0.03 0.42 0.30 -0.55 8.46 8.67 16pkA1 SER 334 HA 0.04 0.14 0.91 -0.75 4.49 4.83 16pkA1 SER 334 HB2 0.04 0.06 0.10 -0.04 3.95 4.11 16pkA1 SER 334 HB3 0.05 -0.09 0.04 -0.04 3.93 3.89 16pkA1 ALA 335 H 0.05 0.74 0.35 -0.55 8.40 8.99 16pkA1 ALA 335 HA 0.04 0.24 0.94 -0.75 4.34 4.80 16pkA1 ALA 335 HB3 0.01 -0.02 -0.06 -0.04 1.41 1.31 16pkA1 ILE 336 H 0.08 0.71 0.41 -0.55 8.25 8.90 16pkA1 ILE 336 HA 0.13 0.27 1.09 -0.75 4.18 4.92 16pkA1 ILE 336 HB 0.16 0.00 0.06 -0.04 1.89 2.07 16pkA1 ILE 336 HG12 0.09 0.00 0.10 -0.04 1.49 1.64 16pkA1 ILE 336 HG13 0.12 -0.17 0.07 -0.04 1.21 1.19 16pkA1 ILE 336 HG23 0.10 0.03 -0.11 -0.04 0.93 0.91 16pkA1 ILE 336 HD13 0.11 0.01 -0.07 -0.04 0.88 0.89 16pkA1 TRP 337 H 0.25 0.52 0.37 -0.55 7.97 8.56 16pkA1 TRP 337 HA 0.00 0.38 1.09 -0.75 4.62 5.34 16pkA1 TRP 337 HB2 -0.01 0.08 -0.19 -0.04 3.23 3.07 16pkA1 TRP 337 HB3 -0.01 -0.05 0.08 -0.04 3.23 3.21 16pkA1 TRP 337 HD1 -0.01 0.24 -0.21 -0.04 7.22 7.20 16pkA1 TRP 337 HE1 -0.02 0.23 -0.25 -0.04 10.20 10.13 16pkA1 TRP 337 HE3 -0.04 0.09 -0.20 -0.04 7.59 7.40 16pkA1 TRP 337 HZ2 -0.07 -0.25 -0.03 -0.04 7.44 7.04 16pkA1 TRP 337 HZ3 -0.06 0.03 -0.13 -0.04 7.13 6.93 16pkA1 TRP 337 HH2 -0.12 0.17 0.05 -0.04 7.19 7.25 16pkA1 ASN 338 H 0.34 0.80 0.29 -0.55 8.53 9.41 16pkA1 ASN 338 HA -0.17 0.02 0.86 -0.75 4.76 4.71 16pkA1 ASN 338 HB2 0.07 0.08 0.14 -0.04 2.88 3.13 16pkA1 ASN 338 HB3 -0.00 -0.05 0.00 -0.04 2.79 2.70 16pkA1 ASN 338 HD21 0.07 0.04 -0.14 -0.04 7.03 6.96 16pkA1 ASN 338 HD22 -0.01 -0.01 0.02 -0.04 7.74 7.70 16pkA1 GLY 339 H -0.29 0.09 0.01 -0.55 8.43 7.69 16pkA1 GLY 339 HA2 -0.07 -0.04 0.33 -0.51 4.01 3.73 16pkA1 GLY 339 HA3 0.04 0.17 0.40 -0.51 4.01 4.10 16pkA1 PRO 340 HA 0.25 0.14 0.34 -0.51 4.44 4.65 16pkA1 PRO 340 HB2 0.11 0.12 0.17 -0.04 2.28 2.63 16pkA1 PRO 340 HB3 -0.10 -0.02 0.07 -0.04 2.02 1.93 16pkA1 PRO 340 HG2 0.08 0.05 0.15 -0.04 2.03 2.27 16pkA1 PRO 340 HG3 0.03 0.03 0.17 -0.04 2.03 2.21 16pkA1 PRO 340 HD2 -0.00 0.10 0.24 -0.04 3.68 3.98 16pkA1 PRO 340 HD3 -0.11 -0.01 0.25 -0.04 3.65 3.74 16pkA1 MET 341 H 0.29 0.13 0.13 -0.55 8.47 8.47 16pkA1 MET 341 HA 0.17 0.12 0.57 -0.75 4.52 4.62 16pkA1 MET 341 HB2 0.15 -0.12 -0.16 -0.04 2.15 1.98 16pkA1 MET 341 HB3 0.10 -0.02 0.06 -0.04 2.03 2.14 16pkA1 MET 341 HG2 0.22 -0.02 -0.11 -0.04 2.63 2.68 16pkA1 MET 341 HG3 -0.00 0.16 -0.19 -0.04 2.56 2.48 16pkA1 MET 341 HE3 0.24 0.03 -0.40 -0.04 2.10 1.93 16pkA1 GLY 342 H 0.17 0.11 -0.09 -0.55 8.43 8.08 16pkA1 GLY 342 HA2 0.14 0.11 0.39 -0.51 4.01 4.15 16pkA1 GLY 342 HA3 0.16 0.16 0.49 -0.51 4.01 4.31 16pkA1 VAL 343 H 0.13 0.76 0.31 -0.55 8.24 8.90 16pkA1 VAL 343 HA 0.16 -0.02 0.58 -0.75 4.13 4.10 16pkA1 VAL 343 HB 0.06 0.07 0.25 -0.04 2.12 2.46 16pkA1 VAL 343 HG13 -0.03 -0.03 0.00 -0.04 0.97 0.87 16pkA1 VAL 343 HG23 0.04 0.04 0.09 -0.04 0.95 1.08 16pkA1 PHE 344 H 0.25 0.32 0.22 -0.55 8.34 8.58 16pkA1 PHE 344 HA 0.00 0.12 0.16 -0.75 4.62 4.15 16pkA1 PHE 344 HB2 -0.03 -0.07 0.11 -0.04 3.15 3.12 16pkA1 PHE 344 HB3 -0.03 -0.07 0.08 -0.04 3.06 3.00 16pkA1 PHE 344 HD2 -0.16 -0.05 -0.04 -0.04 7.28 6.99 16pkA1 PHE 344 HE2 -0.91 0.03 -0.06 -0.04 7.38 6.40 16pkA1 PHE 344 HZ -0.24 0.07 -0.13 -0.04 7.32 6.97 16pkA1 GLU 345 H 0.12 -0.01 -0.34 -0.55 8.60 7.83 16pkA1 GLU 345 HA -0.04 0.06 0.34 -0.75 4.29 3.89 16pkA1 GLU 345 HB2 0.07 -0.01 -0.04 -0.04 2.09 2.07 16pkA1 GLU 345 HB3 0.04 0.05 0.00 -0.04 1.99 2.05 16pkA1 GLU 345 HG2 0.09 0.05 0.02 -0.04 2.34 2.46 16pkA1 GLU 345 HG3 0.10 -0.01 0.03 -0.04 2.34 2.41 16pkA1 MET 346 H -0.02 0.48 -0.43 -0.55 8.47 7.96 16pkA1 MET 346 HA -0.10 0.17 0.93 -0.75 4.52 4.76 16pkA1 MET 346 HB2 0.10 0.05 0.03 -0.04 2.15 2.29 16pkA1 MET 346 HB3 -0.17 -0.04 -0.07 -0.04 2.03 1.71 16pkA1 MET 346 HG2 -0.03 0.06 -0.09 -0.04 2.63 2.53 16pkA1 MET 346 HG3 -0.01 -0.09 -0.27 -0.04 2.56 2.15 16pkA1 MET 346 HE3 -0.19 0.04 -0.13 -0.04 2.10 1.77 16pkA1 VAL 347 H -0.15 0.17 0.11 -0.55 8.24 7.82 16pkA1 VAL 347 HA -0.13 0.06 0.24 -0.75 4.13 3.54 16pkA1 VAL 347 HB -0.13 0.00 0.13 -0.04 2.12 2.09 16pkA1 VAL 347 HG13 -0.08 0.01 -0.14 -0.04 0.97 0.72 16pkA1 VAL 347 HG23 -0.08 0.02 0.05 -0.04 0.95 0.89 16pkA1 PRO 348 HA -0.18 0.12 0.48 -0.51 4.44 4.35 16pkA1 PRO 348 HB2 -0.57 0.04 0.09 -0.04 2.28 1.79 16pkA1 PRO 348 HB3 -0.28 0.13 0.14 -0.04 2.02 1.97 16pkA1 PRO 348 HG2 -1.26 -0.00 -0.04 -0.04 2.03 0.69 16pkA1 PRO 348 HG3 -0.44 -0.02 0.01 -0.04 2.03 1.54 16pkA1 PRO 348 HD2 -0.32 -0.05 -0.10 -0.04 3.68 3.17 16pkA1 PRO 348 HD3 -0.24 0.14 0.04 -0.04 3.65 3.55 16pkA1 TYR 349 H -0.29 0.56 -0.51 -0.55 8.29 7.50 16pkA1 TYR 349 HA 0.03 0.14 0.78 -0.75 4.56 4.75 16pkA1 TYR 349 HB2 -0.03 0.26 0.10 -0.04 3.06 3.34 16pkA1 TYR 349 HB3 0.02 0.03 0.10 -0.04 2.98 3.09 16pkA1 TYR 349 HD2 -0.07 0.04 -0.17 -0.04 7.15 6.90 16pkA1 TYR 349 HE2 -0.09 0.03 -0.27 -0.04 6.85 6.49 16pkA1 SER 350 H 0.03 0.51 -0.13 -0.55 8.46 8.32 16pkA1 SER 350 HA 0.19 0.01 0.66 -0.75 4.49 4.60 16pkA1 SER 350 HB2 0.10 0.00 0.06 -0.04 3.95 4.07 16pkA1 SER 350 HB3 -0.10 0.00 0.06 -0.04 3.93 3.85 16pkA1 LYS 351 H 0.14 0.23 -0.12 -0.55 8.42 8.11 16pkA1 LYS 351 HA 0.28 0.10 0.27 -0.75 4.32 4.21 16pkA1 LYS 351 HB2 0.09 0.01 0.03 -0.04 1.87 1.96 16pkA1 LYS 351 HB3 0.09 0.04 -0.05 -0.04 1.79 1.82 16pkA1 LYS 351 HG2 0.08 0.03 0.01 -0.04 1.46 1.53 16pkA1 LYS 351 HG3 0.07 0.02 0.03 -0.04 1.46 1.54 16pkA1 LYS 351 HD2 0.04 -0.00 -0.01 -0.04 1.69 1.68 16pkA1 LYS 351 HD3 0.03 0.01 -0.02 -0.04 1.68 1.66 16pkA1 LYS 351 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 16pkA1 LYS 351 HE3 -0.00 0.06 0.05 -0.04 2.99 3.05 16pkA1 GLY 352 H 0.13 0.15 -0.26 -0.55 8.43 7.90 16pkA1 GLY 352 HA2 0.04 0.14 0.29 -0.51 4.01 3.97 16pkA1 GLY 352 HA3 0.08 -0.01 0.22 -0.51 4.01 3.78 16pkA1 THR 353 H 0.17 0.14 -0.29 -0.55 8.28 7.75 16pkA1 THR 353 HA 0.27 0.02 0.44 -0.75 4.39 4.37 16pkA1 THR 353 HB 0.14 0.22 0.12 -0.04 4.32 4.77 16pkA1 THR 353 HG23 -0.12 0.01 -0.08 -0.04 1.22 0.99 16pkA1 PHE 354 H 0.20 0.55 -0.09 -0.55 8.34 8.45 16pkA1 PHE 354 HA 0.17 0.00 0.30 -0.75 4.62 4.33 16pkA1 PHE 354 HB2 0.11 0.06 0.08 -0.04 3.15 3.36 16pkA1 PHE 354 HB3 0.08 0.04 -0.06 -0.04 3.06 3.09 16pkA1 PHE 354 HD2 0.13 -0.01 -0.12 -0.04 7.28 7.25 16pkA1 PHE 354 HE2 0.08 0.04 -0.00 -0.04 7.38 7.45 16pkA1 PHE 354 HZ 0.16 0.00 -0.05 -0.04 7.32 7.39 16pkA1 ALA 355 H 0.16 0.55 -0.26 -0.55 8.40 8.31 16pkA1 ALA 355 HA 0.07 0.04 0.33 -0.75 4.34 4.02 16pkA1 ALA 355 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 16pkA1 ILE 356 H -0.12 0.38 -0.18 -0.55 8.25 7.79 16pkA1 ILE 356 HA -0.26 0.08 0.37 -0.75 4.18 3.61 16pkA1 ILE 356 HB -1.42 0.00 0.06 -0.04 1.89 0.50 16pkA1 ILE 356 HG12 -0.27 0.23 0.05 -0.04 1.49 1.47 16pkA1 ILE 356 HG13 -0.61 -0.07 -0.08 -0.04 1.21 0.41 16pkA1 ILE 356 HG23 -1.31 0.00 -0.17 -0.04 0.93 -0.58 16pkA1 ILE 356 HD13 -0.14 0.00 -0.13 -0.04 0.88 0.57 16pkA1 ALA 357 H 0.06 0.39 -0.23 -0.55 8.40 8.06 16pkA1 ALA 357 HA 0.25 0.00 0.28 -0.75 4.34 4.11 16pkA1 ALA 357 HB3 0.30 0.02 -0.03 -0.04 1.41 1.65 16pkA1 LYS 358 H 0.08 0.47 -0.24 -0.55 8.42 8.18 16pkA1 LYS 358 HA 0.04 0.02 0.38 -0.75 4.32 4.01 16pkA1 LYS 358 HB2 0.06 -0.01 0.04 -0.04 1.87 1.92 16pkA1 LYS 358 HB3 0.03 0.08 0.13 -0.04 1.79 1.99 16pkA1 LYS 358 HG2 0.01 0.03 -0.25 -0.04 1.46 1.21 16pkA1 LYS 358 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 16pkA1 LYS 358 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.60 16pkA1 LYS 358 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 16pkA1 LYS 358 HE2 0.02 -0.00 -0.03 -0.04 2.99 2.94 16pkA1 LYS 358 HE3 0.00 0.02 -0.06 -0.04 2.99 2.91 16pkA1 ALA 359 H -0.02 0.56 -0.10 -0.55 8.40 8.29 16pkA1 ALA 359 HA -0.00 0.03 0.34 -0.75 4.34 3.95 16pkA1 ALA 359 HB3 -0.05 0.02 0.06 -0.04 1.41 1.40 16pkA1 MET 360 H -0.02 0.52 -0.23 -0.55 8.47 8.19 16pkA1 MET 360 HA 0.01 0.10 0.35 -0.75 4.52 4.22 16pkA1 MET 360 HB2 0.06 0.03 0.04 -0.04 2.15 2.25 16pkA1 MET 360 HB3 0.06 -0.06 -0.10 -0.04 2.03 1.89 16pkA1 MET 360 HG2 -0.01 0.05 -0.10 -0.04 2.63 2.52 16pkA1 MET 360 HG3 -0.10 0.06 -0.05 -0.04 2.56 2.43 16pkA1 MET 360 HE3 0.16 0.03 -0.24 -0.04 2.10 2.01 16pkA1 GLY 361 H 0.04 0.54 -0.16 -0.55 8.43 8.30 16pkA1 GLY 361 HA2 0.04 0.06 0.14 -0.51 4.01 3.74 16pkA1 GLY 361 HA3 0.03 0.02 0.25 -0.51 4.01 3.81 16pkA1 ARG 362 H 0.02 0.57 -0.15 -0.55 8.46 8.35 16pkA1 ARG 362 HA 0.05 -0.01 0.36 -0.75 4.34 3.98 16pkA1 ARG 362 HB2 0.01 -0.01 0.08 -0.04 1.90 1.95 16pkA1 ARG 362 HB3 0.03 0.11 0.09 -0.04 1.80 1.99 16pkA1 ARG 362 HG2 0.02 0.01 -0.18 -0.04 1.67 1.48 16pkA1 ARG 362 HG3 0.02 -0.05 0.00 -0.04 1.67 1.60 16pkA1 ARG 362 HD2 0.03 -0.01 -0.06 -0.04 3.22 3.13 16pkA1 ARG 362 HD3 0.01 -0.06 -0.05 -0.04 3.22 3.08 16pkA1 GLY 363 H 0.04 0.56 -0.24 -0.55 8.43 8.24 16pkA1 GLY 363 HA2 0.13 0.02 0.30 -0.51 4.01 3.95 16pkA1 GLY 363 HA3 0.06 0.11 0.25 -0.51 4.01 3.92 16pkA1 THR 364 H 0.05 0.46 -0.25 -0.55 8.28 7.99 16pkA1 THR 364 HA 0.05 -0.03 0.58 -0.75 4.39 4.23 16pkA1 THR 364 HB 0.05 0.20 0.21 -0.04 4.32 4.74 16pkA1 THR 364 HG23 0.04 -0.01 -0.07 -0.04 1.22 1.14 16pkA1 HIS 365 H 0.12 0.66 0.09 -0.55 8.41 8.74 16pkA1 HIS 365 HA -0.02 0.04 0.41 -0.75 4.63 4.31 16pkA1 HIS 365 HB2 -0.01 0.01 0.15 -0.04 3.26 3.37 16pkA1 HIS 365 HB3 -0.03 -0.02 0.13 -0.04 3.20 3.24 16pkA1 HIS 365 HD2 -0.01 0.02 0.04 -0.04 6.97 6.98 16pkA1 HIS 365 HE1 -0.03 -0.05 -0.03 -0.04 7.75 7.60 16pkA1 GLU 366 H -0.03 0.69 -0.10 -0.55 8.60 8.62 16pkA1 GLU 366 HA -0.26 0.17 0.96 -0.75 4.29 4.41 16pkA1 GLU 366 HB2 -0.35 -0.07 0.11 -0.04 2.09 1.74 16pkA1 GLU 366 HB3 -0.09 -0.10 0.02 -0.04 1.99 1.78 16pkA1 GLU 366 HG2 -0.13 0.41 -0.06 -0.04 2.34 2.53 16pkA1 GLU 366 HG3 -1.10 0.03 -0.24 -0.04 2.34 0.99 16pkA1 HIS 367 H -0.04 0.32 -0.07 -0.55 8.41 8.07 16pkA1 HIS 367 HA -0.02 0.15 0.93 -0.75 4.63 4.93 16pkA1 HIS 367 HB2 0.00 0.10 0.09 -0.04 3.26 3.42 16pkA1 HIS 367 HB3 -0.00 -0.02 0.14 -0.04 3.20 3.27 16pkA1 HIS 367 HD2 -0.01 -0.02 0.08 -0.04 6.97 6.98 16pkA1 HIS 367 HE1 -0.00 -0.08 -0.06 -0.04 7.75 7.56 16pkA1 GLY 368 H 0.02 0.38 0.22 -0.55 8.43 8.51 16pkA1 GLY 368 HA2 0.03 0.05 0.41 -0.51 4.01 3.99 16pkA1 GLY 368 HA3 0.04 0.03 0.58 -0.51 4.01 4.15 16pkA1 LEU 369 H 0.07 0.25 -0.25 -0.55 8.37 7.89 16pkA1 LEU 369 HA 0.04 0.21 0.35 -0.75 4.35 4.20 16pkA1 LEU 369 HB2 0.05 0.15 -0.15 -0.04 1.64 1.66 16pkA1 LEU 369 HB3 0.05 -0.19 -0.47 -0.04 1.64 1.00 16pkA1 LEU 369 HG 0.04 -0.08 -0.73 -0.04 1.64 0.82 16pkA1 LEU 369 HD13 0.02 0.05 -0.60 -0.04 0.93 0.36 16pkA1 LEU 369 HD23 0.02 0.00 -0.15 -0.04 0.89 0.73 16pkA1 MET 370 H 0.04 0.76 0.29 -0.55 8.47 9.02 16pkA1 MET 370 HA 0.07 0.09 0.83 -0.75 4.52 4.75 16pkA1 MET 370 HB2 0.06 0.10 0.20 -0.04 2.15 2.47 16pkA1 MET 370 HB3 0.06 -0.02 0.35 -0.04 2.03 2.38 16pkA1 MET 370 HG2 0.11 -0.09 -0.22 -0.04 2.63 2.38 16pkA1 MET 370 HG3 0.18 -0.01 0.03 -0.04 2.56 2.73 16pkA1 MET 370 HE3 0.05 -0.01 -0.06 -0.04 2.10 2.04 16pkA1 SER 371 H 0.03 0.20 0.10 -0.55 8.46 8.24 16pkA1 SER 371 HA 0.05 0.30 0.96 -0.75 4.49 5.04 16pkA1 SER 371 HB2 0.05 -0.09 -0.10 -0.04 3.95 3.77 16pkA1 SER 371 HB3 0.04 0.13 -0.12 -0.04 3.93 3.94 16pkA1 ILE 372 H 0.06 0.78 0.38 -0.55 8.25 8.92 16pkA1 ILE 372 HA -0.06 0.33 1.08 -0.75 4.18 4.78 16pkA1 ILE 372 HB 0.03 0.03 0.15 -0.04 1.89 2.06 16pkA1 ILE 372 HG12 -0.07 -0.00 -0.17 -0.04 1.49 1.20 16pkA1 ILE 372 HG13 0.02 -0.02 -0.51 -0.04 1.21 0.67 16pkA1 ILE 372 HG23 -0.18 -0.04 -0.21 -0.04 0.93 0.46 16pkA1 ILE 372 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.70 16pkA1 ILE 373 H -0.08 0.57 0.36 -0.55 8.25 8.56 16pkA1 ILE 373 HA 0.06 0.21 1.03 -0.75 4.18 4.73 16pkA1 ILE 373 HB -0.12 -0.07 0.17 -0.04 1.89 1.83 16pkA1 ILE 373 HG12 0.41 0.04 -0.18 -0.04 1.49 1.72 16pkA1 ILE 373 HG13 0.11 0.06 -0.30 -0.04 1.21 1.03 16pkA1 ILE 373 HG23 -0.47 -0.02 -0.34 -0.04 0.93 0.06 16pkA1 ILE 373 HD13 0.14 0.01 -0.15 -0.04 0.88 0.84 16pkA1 GLY 374 H -0.06 0.96 0.31 -0.55 8.43 9.10 16pkA1 GLY 374 HA2 0.18 0.06 0.44 -0.51 4.01 4.18 16pkA1 GLY 374 HA3 0.06 0.07 0.40 -0.51 4.01 4.02 16pkA1 GLY 375 H -0.10 0.36 -0.08 -0.55 8.43 8.07 16pkA1 GLY 375 HA2 -0.10 0.30 0.20 -0.51 4.01 3.91 16pkA1 GLY 375 HA3 -0.04 -0.13 -0.05 -0.51 4.01 3.28 16pkA1 GLY 376 H -0.08 0.09 0.11 -0.55 8.43 8.01 16pkA1 GLY 376 HA2 -0.09 0.10 0.37 -0.51 4.01 3.88 16pkA1 GLY 376 HA3 -0.15 0.07 0.47 -0.51 4.01 3.89 16pkA1 ASP 377 H -0.16 0.17 0.21 -0.55 8.40 8.07 16pkA1 ASP 377 HA -0.29 0.13 0.49 -0.75 4.63 4.20 16pkA1 ASP 377 HB2 -0.16 -0.03 0.17 -0.04 2.71 2.66 16pkA1 ASP 377 HB3 -0.45 0.05 0.08 -0.04 2.70 2.33 16pkA1 SER 378 H -0.49 0.13 -0.21 -0.55 8.46 7.34 16pkA1 SER 378 HA -0.89 0.07 0.37 -0.75 4.49 3.29 16pkA1 SER 378 HB2 -1.02 0.18 -0.08 -0.04 3.95 2.99 16pkA1 SER 378 HB3 -2.93 0.12 -0.16 -0.04 3.93 0.92 16pkA1 ALA 379 H -0.42 0.32 -0.52 -0.55 8.40 7.24 16pkA1 ALA 379 HA -0.26 0.09 0.28 -0.75 4.34 3.70 16pkA1 ALA 379 HB3 -0.18 0.02 -0.08 -0.04 1.41 1.13 16pkA1 SER 380 H -0.29 0.36 -0.23 -0.55 8.46 7.76 16pkA1 SER 380 HA -0.16 0.04 0.37 -0.75 4.49 3.99 16pkA1 SER 380 HB2 -0.31 0.00 0.12 -0.04 3.95 3.72 16pkA1 SER 380 HB3 0.02 0.00 -0.03 -0.04 3.93 3.88 16pkA1 ALA 381 H -0.61 0.55 -0.29 -0.55 8.40 7.51 16pkA1 ALA 381 HA -0.15 0.01 0.33 -0.75 4.34 3.78 16pkA1 ALA 381 HB3 -0.53 0.03 -0.02 -0.04 1.41 0.85 16pkA1 ALA 382 H -0.11 0.40 -0.28 -0.55 8.40 7.86 16pkA1 ALA 382 HA 0.11 0.04 0.29 -0.75 4.34 4.02 16pkA1 ALA 382 HB3 0.00 0.04 -0.03 -0.04 1.41 1.38 16pkA1 GLU 383 H -0.11 0.55 -0.17 -0.55 8.60 8.33 16pkA1 GLU 383 HA -0.13 -0.04 0.41 -0.75 4.29 3.78 16pkA1 GLU 383 HB2 -0.38 -0.01 0.06 -0.04 2.09 1.73 16pkA1 GLU 383 HB3 -0.22 0.09 0.21 -0.04 1.99 2.03 16pkA1 GLU 383 HG2 -0.37 0.06 -0.26 -0.04 2.34 1.73 16pkA1 GLU 383 HG3 -1.44 -0.01 -0.01 -0.04 2.34 0.83 16pkA1 LEU 384 H 0.05 0.72 -0.00 -0.55 8.37 8.59 16pkA1 LEU 384 HA 0.04 0.03 0.37 -0.75 4.35 4.04 16pkA1 LEU 384 HB2 0.43 0.05 0.09 -0.04 1.64 2.17 16pkA1 LEU 384 HB3 0.20 -0.01 0.04 -0.04 1.64 1.82 16pkA1 LEU 384 HG 0.13 0.12 0.03 -0.04 1.64 1.88 16pkA1 LEU 384 HD13 0.28 -0.02 -0.05 -0.04 0.93 1.10 16pkA1 LEU 384 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.86 16pkA1 SER 385 H 0.20 0.42 -0.25 -0.55 8.46 8.28 16pkA1 SER 385 HA -0.01 0.15 0.60 -0.75 4.49 4.47 16pkA1 SER 385 HB2 -0.00 -0.00 0.11 -0.04 3.95 4.02 16pkA1 SER 385 HB3 0.08 -0.06 0.05 -0.04 3.93 3.96 16pkA1 GLY 386 H 0.04 0.36 -0.44 -0.55 8.43 7.84 16pkA1 GLY 386 HA2 0.03 0.00 0.31 -0.51 4.01 3.84 16pkA1 GLY 386 HA3 0.01 0.11 0.40 -0.51 4.01 4.02 16pkA1 GLU 387 H 0.05 0.38 -0.14 -0.55 8.60 8.34 16pkA1 GLU 387 HA 0.01 0.21 0.66 -0.75 4.29 4.42 16pkA1 GLU 387 HB2 0.08 -0.08 -0.00 -0.04 2.09 2.04 16pkA1 GLU 387 HB3 0.05 0.02 -0.02 -0.04 1.99 2.01 16pkA1 GLU 387 HG2 0.05 0.09 -0.24 -0.04 2.34 2.20 16pkA1 GLU 387 HG3 0.08 -0.07 -0.36 -0.04 2.34 1.95 16pkA1 ALA 388 H 0.02 0.31 -0.20 -0.55 8.40 7.99 16pkA1 ALA 388 HA -0.00 0.01 0.18 -0.75 4.34 3.77 16pkA1 ALA 388 HB3 0.02 -0.01 -0.11 -0.04 1.41 1.28 16pkA1 LYS 389 H 0.03 0.10 -0.41 -0.55 8.42 7.59 16pkA1 LYS 389 HA 0.02 0.09 0.36 -0.75 4.32 4.05 16pkA1 LYS 389 HB2 0.02 0.05 0.01 -0.04 1.87 1.91 16pkA1 LYS 389 HB3 0.04 -0.08 0.02 -0.04 1.79 1.72 16pkA1 LYS 389 HG2 0.01 -0.02 -0.09 -0.04 1.46 1.32 16pkA1 LYS 389 HG3 -0.01 0.07 -0.14 -0.04 1.46 1.35 16pkA1 LYS 389 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 16pkA1 LYS 389 HD3 0.03 -0.10 -0.00 -0.04 1.68 1.56 16pkA1 LYS 389 HE2 -0.01 0.46 0.14 -0.04 2.99 3.55 16pkA1 LYS 389 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 16pkA1 ARG 390 H 0.01 0.16 -0.37 -0.55 8.46 7.71 16pkA1 ARG 390 HA 0.04 0.14 0.60 -0.75 4.34 4.36 16pkA1 ARG 390 HB2 0.00 -0.01 0.12 -0.04 1.90 1.97 16pkA1 ARG 390 HB3 0.03 0.07 0.09 -0.04 1.80 1.95 16pkA1 ARG 390 HG2 -0.15 0.02 0.00 -0.04 1.67 1.50 16pkA1 ARG 390 HG3 -0.05 -0.07 -0.10 -0.04 1.67 1.41 16pkA1 ARG 390 HD2 -0.15 -0.02 -0.01 -0.04 3.22 3.00 16pkA1 ARG 390 HD3 -0.05 0.06 0.06 -0.04 3.22 3.25 16pkA1 MET 391 H 0.01 0.16 -0.32 -0.55 8.47 7.77 16pkA1 MET 391 HA 0.01 0.05 0.36 -0.75 4.52 4.19 16pkA1 MET 391 HB2 -0.00 0.02 -0.04 -0.04 2.15 2.08 16pkA1 MET 391 HB3 -0.05 -0.03 -0.25 -0.04 2.03 1.65 16pkA1 MET 391 HG2 -0.00 -0.14 -0.21 -0.04 2.63 2.24 16pkA1 MET 391 HG3 -0.01 0.10 -0.10 -0.04 2.56 2.51 16pkA1 MET 391 HE3 0.07 0.01 -0.15 -0.04 2.10 1.99 16pkA1 SER 392 H -0.04 0.13 0.25 -0.55 8.46 8.25 16pkA1 SER 392 HA -0.07 0.15 0.55 -0.75 4.49 4.36 16pkA1 SER 392 HB2 -0.10 0.17 0.18 -0.04 3.95 4.16 16pkA1 SER 392 HB3 -0.07 -0.02 0.08 -0.04 3.93 3.89 16pkA1 HIS 393 H -0.15 0.41 0.15 -0.55 8.41 8.28 16pkA1 HIS 393 HA -0.32 0.14 0.59 -0.75 4.63 4.28 16pkA1 HIS 393 HB2 -1.28 0.18 -0.25 -0.04 3.26 1.88 16pkA1 HIS 393 HB3 -0.52 -0.04 -0.01 -0.04 3.20 2.59 16pkA1 HIS 393 HD2 -0.58 -0.02 -0.18 -0.04 6.97 6.15 16pkA1 HIS 393 HE1 -0.10 -0.06 -0.12 -0.04 7.75 7.42 16pkA1 VAL 394 H -0.41 0.30 0.04 -0.55 8.24 7.62 16pkA1 VAL 394 HA -0.27 0.08 1.03 -0.75 4.13 4.22 16pkA1 VAL 394 HB -0.12 0.03 0.13 -0.04 2.12 2.11 16pkA1 VAL 394 HG13 -0.14 -0.01 -0.06 -0.04 0.97 0.73 16pkA1 VAL 394 HG23 -0.08 0.01 -0.13 -0.04 0.95 0.71 16pkA1 SER 395 H -0.26 0.70 0.28 -0.55 8.46 8.63 16pkA1 SER 395 HA -0.19 0.12 0.59 -0.75 4.49 4.25 16pkA1 SER 395 HB2 0.30 0.18 0.07 -0.04 3.95 4.46 16pkA1 SER 395 HB3 0.12 -0.14 0.12 -0.04 3.93 3.98 16pkA1 THR 396 H 0.14 0.15 0.15 -0.55 8.28 8.17 16pkA1 THR 396 HA 0.06 0.22 0.68 -0.75 4.39 4.59 16pkA1 THR 396 HB 0.12 -0.01 0.15 -0.04 4.32 4.54 16pkA1 THR 396 HG23 0.10 0.06 0.00 -0.04 1.22 1.34 16pkA1 GLY 397 H 0.30 0.18 -0.22 -0.55 8.43 8.14 16pkA1 GLY 397 HA2 0.04 0.21 0.99 -0.51 4.01 4.75 16pkA1 GLY 397 HA3 0.07 0.03 0.23 -0.51 4.01 3.82 16pkA1 GLY 398 H -0.03 0.17 0.11 -0.55 8.43 8.13 16pkA1 GLY 398 HA2 -0.05 0.49 0.44 -0.51 4.01 4.38 16pkA1 GLY 398 HA3 -0.06 -0.02 0.35 -0.51 4.01 3.77 16pkA1 GLY 399 H -0.12 0.09 0.05 -0.55 8.43 7.89 16pkA1 GLY 399 HA2 -0.13 0.13 0.36 -0.51 4.01 3.85 16pkA1 GLY 399 HA3 -0.23 0.10 0.30 -0.51 4.01 3.67 16pkA1 ALA 400 H -0.52 -0.01 -0.32 -0.55 8.40 7.00 16pkA1 ALA 400 HA -0.58 0.13 0.32 -0.75 4.34 3.46 16pkA1 ALA 400 HB3 -0.83 -0.02 -0.06 -0.04 1.41 0.47 16pkA1 SER 401 H -0.09 0.42 -0.26 -0.55 8.46 7.98 16pkA1 SER 401 HA -0.40 0.08 0.36 -0.75 4.49 3.77 16pkA1 SER 401 HB2 -0.28 0.04 0.02 -0.04 3.95 3.68 16pkA1 SER 401 HB3 0.17 -0.11 0.06 -0.04 3.93 4.01 16pkA1 LEU 402 H -0.13 0.40 -0.24 -0.55 8.37 7.86 16pkA1 LEU 402 HA -0.05 0.06 0.31 -0.75 4.35 3.92 16pkA1 LEU 402 HB2 -0.06 0.03 0.11 -0.04 1.64 1.69 16pkA1 LEU 402 HB3 -0.07 0.06 0.09 -0.04 1.64 1.68 16pkA1 LEU 402 HG -0.01 0.01 -0.05 -0.04 1.64 1.54 16pkA1 LEU 402 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 16pkA1 LEU 402 HD23 -0.02 0.01 0.00 -0.04 0.89 0.84 16pkA1 GLU 403 H -0.13 0.39 -0.22 -0.55 8.60 8.09 16pkA1 GLU 403 HA -0.03 0.01 0.33 -0.75 4.29 3.85 16pkA1 GLU 403 HB2 -0.08 0.05 0.08 -0.04 2.09 2.09 16pkA1 GLU 403 HB3 -0.02 0.01 -0.02 -0.04 1.99 1.92 16pkA1 GLU 403 HG2 -0.02 -0.06 -0.00 -0.04 2.34 2.22 16pkA1 GLU 403 HG3 -0.07 0.23 0.06 -0.04 2.34 2.52 16pkA1 LEU 404 H -0.13 0.36 -0.26 -0.55 8.37 7.79 16pkA1 LEU 404 HA -0.02 0.26 0.37 -0.75 4.35 4.21 16pkA1 LEU 404 HB2 -0.31 0.05 0.12 -0.04 1.64 1.46 16pkA1 LEU 404 HB3 -0.04 0.05 -0.06 -0.04 1.64 1.55 16pkA1 LEU 404 HG -0.03 -0.01 -0.04 -0.04 1.64 1.52 16pkA1 LEU 404 HD13 0.09 -0.04 -0.09 -0.04 0.93 0.86 16pkA1 LEU 404 HD23 0.05 0.05 -0.03 -0.04 0.89 0.92 16pkA1 LEU 405 H -0.09 0.40 -0.17 -0.55 8.37 7.97 16pkA1 LEU 405 HA 0.06 0.13 0.41 -0.75 4.35 4.19 16pkA1 LEU 405 HB2 0.00 0.02 0.14 -0.04 1.64 1.76 16pkA1 LEU 405 HB3 0.05 -0.03 -0.01 -0.04 1.64 1.60 16pkA1 LEU 405 HG 0.13 0.05 -0.03 -0.04 1.64 1.74 16pkA1 LEU 405 HD13 0.22 0.02 -0.08 -0.04 0.93 1.04 16pkA1 LEU 405 HD23 0.14 -0.03 -0.13 -0.04 0.89 0.83 16pkA1 GLU 406 H -0.01 0.29 -0.44 -0.55 8.60 7.90 16pkA1 GLU 406 HA 0.02 0.11 0.43 -0.75 4.29 4.09 16pkA1 GLU 406 HB2 -0.00 0.11 0.07 -0.04 2.09 2.23 16pkA1 GLU 406 HB3 0.01 -0.07 -0.00 -0.04 1.99 1.88 16pkA1 GLU 406 HG2 0.01 -0.20 -0.34 -0.04 2.34 1.76 16pkA1 GLU 406 HG3 -0.00 0.25 -0.12 -0.04 2.34 2.42 16pkA1 GLY 407 H 0.01 0.41 -0.51 -0.55 8.43 7.80 16pkA1 GLY 407 HA2 0.03 0.09 0.26 -0.51 4.01 3.88 16pkA1 GLY 407 HA3 0.02 0.10 0.68 -0.51 4.01 4.29 16pkA1 LYS 408 H 0.00 0.38 0.02 -0.55 8.42 8.27 16pkA1 LYS 408 HA 0.01 0.11 0.67 -0.75 4.32 4.36 16pkA1 LYS 408 HB2 -0.00 -0.01 -0.06 -0.04 1.87 1.75 16pkA1 LYS 408 HB3 0.00 0.01 0.03 -0.04 1.79 1.80 16pkA1 LYS 408 HG2 0.00 0.00 -0.07 -0.04 1.46 1.36 16pkA1 LYS 408 HG3 0.00 0.05 -0.21 -0.04 1.46 1.26 16pkA1 LYS 408 HD2 -0.00 -0.06 -0.00 -0.04 1.69 1.58 16pkA1 LYS 408 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.60 16pkA1 LYS 408 HE2 0.00 0.01 -0.04 -0.04 2.99 2.92 16pkA1 LYS 408 HE3 0.00 0.06 -0.06 -0.04 2.99 2.95 16pkA1 THR 409 H 0.01 0.11 0.13 -0.55 8.28 7.98 16pkA1 THR 409 HA 0.02 0.19 0.76 -0.75 4.39 4.60 16pkA1 THR 409 HB 0.02 -0.02 0.01 -0.04 4.32 4.29 16pkA1 THR 409 HG23 0.02 0.04 -0.06 -0.04 1.22 1.17 16pkA1 LEU 410 H 0.03 0.17 0.06 -0.55 8.37 8.08 16pkA1 LEU 410 HA 0.00 0.28 0.82 -0.75 4.35 4.70 16pkA1 LEU 410 HB2 0.04 -0.01 0.05 -0.04 1.64 1.68 16pkA1 LEU 410 HB3 -0.01 0.04 -0.20 -0.04 1.64 1.43 16pkA1 LEU 410 HG -0.07 -0.11 -0.27 -0.04 1.64 1.15 16pkA1 LEU 410 HD13 -0.03 0.08 -0.35 -0.04 0.93 0.59 16pkA1 LEU 410 HD23 -0.09 0.01 -0.15 -0.04 0.89 0.61 16pkA1 PRO 411 HA -0.00 0.07 0.27 -0.51 4.44 4.27 16pkA1 PRO 411 HB2 -0.03 0.05 -0.28 -0.04 2.28 1.97 16pkA1 PRO 411 HB3 -0.03 0.01 -0.07 -0.04 2.02 1.89 16pkA1 PRO 411 HG2 -0.04 -0.03 -0.17 -0.04 2.03 1.75 16pkA1 PRO 411 HG3 -0.02 0.07 -0.02 -0.04 2.03 2.02 16pkA1 PRO 411 HD2 -0.02 0.05 -0.01 -0.04 3.68 3.67 16pkA1 PRO 411 HD3 -0.01 0.31 0.22 -0.04 3.65 4.13 16pkA1 GLY 412 H -0.00 0.69 -0.15 -0.55 8.43 8.42 16pkA1 GLY 412 HA2 0.03 0.16 0.29 -0.51 4.01 3.98 16pkA1 GLY 412 HA3 0.03 -0.10 0.25 -0.51 4.01 3.69 16pkA1 VAL 413 H 0.04 0.33 -0.40 -0.55 8.24 7.66 16pkA1 VAL 413 HA 0.09 0.10 0.68 -0.75 4.13 4.24 16pkA1 VAL 413 HB 0.07 0.04 0.14 -0.04 2.12 2.32 16pkA1 VAL 413 HG13 0.08 0.03 -0.14 -0.04 0.97 0.89 16pkA1 VAL 413 HG23 0.15 -0.03 -0.08 -0.04 0.95 0.94 16pkA1 THR 414 H 0.03 0.45 0.05 -0.55 8.28 8.26 16pkA1 THR 414 HA 0.03 0.06 0.27 -0.75 4.39 3.99 16pkA1 THR 414 HB 0.01 0.00 0.02 -0.04 4.32 4.31 16pkA1 THR 414 HG23 0.01 0.00 -0.10 -0.04 1.22 1.09 16pkA1 VAL 415 H 0.02 0.35 -0.31 -0.55 8.24 7.74 16pkA1 VAL 415 HA -0.00 0.02 0.24 -0.75 4.13 3.63 16pkA1 VAL 415 HB -0.01 0.00 0.07 -0.04 2.12 2.14 16pkA1 VAL 415 HG13 0.02 0.01 -0.15 -0.04 0.97 0.80 16pkA1 VAL 415 HG23 -0.05 -0.00 -0.02 -0.04 0.95 0.84 16pkA1 LEU 416 H 0.05 0.32 -0.55 -0.55 8.37 7.64 16pkA1 LEU 416 HA 0.07 -0.04 0.33 -0.75 4.35 3.96 16pkA1 LEU 416 HB2 0.06 0.10 0.02 -0.04 1.64 1.77 16pkA1 LEU 416 HB3 0.06 -0.02 -0.05 -0.04 1.64 1.59 16pkA1 LEU 416 HG 0.09 0.17 0.03 -0.04 1.64 1.89 16pkA1 LEU 416 HD13 0.08 -0.07 -0.07 -0.04 0.93 0.83 16pkA1 LEU 416 HD23 0.18 -0.05 -0.20 -0.04 0.89 0.78 16pkA1 ASP 417 H 0.05 0.54 0.31 -0.55 8.40 8.75 16pkA1 ASP 417 HA 0.02 0.09 0.56 -0.75 4.63 4.54 16pkA1 ASP 417 HB2 0.03 -0.02 0.18 -0.04 2.71 2.85 16pkA1 ASP 417 HB3 0.02 0.08 0.16 -0.04 2.70 2.92 16pkA1 ASP 418 H 0.02 0.11 0.23 -0.55 8.40 8.21 16pkA1 ASP 418 HA 0.02 0.14 0.81 -0.75 4.63 4.85 16pkA1 ASP 418 HB2 0.01 -0.05 0.11 -0.04 2.71 2.75 16pkA1 ASP 418 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 16pkA1 LYS 419 H 0.01 0.78 0.04 -0.55 8.42 8.70 16pkA1 LYS 419 HA 0.01 0.16 0.52 -0.75 4.32 4.26 16pkA1 LYS 419 HB2 0.01 -0.03 0.00 -0.04 1.87 1.82 16pkA1 LYS 419 HB3 0.01 -0.01 -0.29 -0.04 1.79 1.46 16pkA1 LYS 419 HG2 0.01 0.14 -0.13 -0.04 1.46 1.43 16pkA1 LYS 419 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 16pkA1 LYS 419 HD2 0.01 0.01 -0.04 -0.04 1.69 1.62 16pkA1 LYS 419 HD3 0.01 -0.05 -0.03 -0.04 1.68 1.56 16pkA1 LYS 419 HE2 0.02 -0.13 -0.05 -0.04 2.99 2.78 16pkA1 LYS 419 HE3 0.01 0.20 -0.14 -0.04 2.99 3.01