============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. TYR 7 0.840 -37.873 59.158 -6.181 -99.200 -91.000 PHE 13 1.000 -34.735 60.048 -10.436 -99.200 -91.000 HIS 34 0.900 -17.454 55.805 -10.019 -99.200 -91.000 PHE 37 1.000 -26.893 54.859 -12.358 -99.200 -91.000 TYR 46 0.840 -26.502 60.305 -2.857 -99.200 -91.000 TYR 71 0.840 -26.148 46.759 -7.686 -99.200 -91.000 HIS 78 0.900 -22.220 67.955 -0.993 -99.200 -91.000 TYR 96 0.840 -22.964 31.751 -10.712 -99.200 -91.000 HIS 98 0.900 -25.413 25.637 -13.764 -99.200 -91.000 TYR 106 0.840 -21.466 35.818 -18.593 -99.200 -91.000 TYR 112 0.840 -30.225 47.396 -16.616 -99.200 -91.000 HIS 115 0.900 -21.527 44.044 -20.292 -99.200 -91.000 TYR 157 0.840 -18.067 55.497 5.091 -99.200 -91.000 TRP 159 1.040 -13.947 60.585 -3.926 -99.200 -91.000 TRP6 159 1.020 -12.298 58.927 -3.553 -99.200 -91.000 PHE 162 1.000 -8.593 62.283 4.456 -99.200 -91.000 TYR 173 0.840 -16.567 65.012 8.279 -99.200 -91.000 PHE 175 1.000 -11.112 62.410 9.381 -99.200 -91.000 PHE 178 1.000 -4.605 56.687 11.301 -99.200 -91.000 TRP 180 1.040 -4.730 51.299 8.521 -99.200 -91.000 TRP6 180 1.020 -3.753 50.371 10.464 -99.200 -91.000 PHE 183 1.000 -9.909 48.168 -2.261 -99.200 -91.000 TYR 193 0.840 -13.449 53.823 -7.037 -99.200 -91.000 TYR 204 0.840 -5.673 65.829 3.354 -99.200 -91.000 PHE 208 1.000 -6.374 56.825 3.237 -99.200 -91.000 TYR 212 0.840 -3.068 49.381 -2.095 -99.200 -91.000 TYR 227 0.840 -7.052 35.333 0.342 -99.200 -91.000 HIS 235 0.900 -0.200 46.325 9.926 -99.200 -91.000 TRP 240 1.040 -7.043 46.101 22.151 -99.200 -91.000 TRP6 240 1.020 -9.376 46.096 22.528 -99.200 -91.000 HIS 249 0.900 -18.299 55.961 14.986 -99.200 -91.000 TYR 251 0.840 -17.885 53.424 9.342 -99.200 -91.000 TRP 277 1.040 -13.318 41.410 18.780 -99.200 -91.000 TRP6 277 1.020 -13.387 43.776 18.801 -99.200 -91.000 TYR 280 0.840 -14.019 47.434 23.864 -99.200 -91.000 TRP 290 1.040 -18.035 45.608 14.583 -99.200 -91.000 TRP6 290 1.020 -15.671 45.669 14.566 -99.200 -91.000 HIS 291 0.900 -20.782 52.358 11.893 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bsaA1 ASP 9 HA -0.01 -0.04 0.15 -0.75 4.63 3.98 2bsaA1 ASP 9 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 2bsaA1 ASP 9 HB3 -0.01 -0.07 0.04 -0.04 2.70 2.63 2bsaA1 VAL 10 H -0.01 0.09 0.04 -0.55 8.24 7.82 2bsaA1 VAL 10 HA -0.02 0.07 0.47 -0.75 4.13 3.89 2bsaA1 VAL 10 HB 0.00 -0.05 0.08 -0.04 2.12 2.11 2bsaA1 VAL 10 HG13 0.01 0.02 -0.15 -0.04 0.97 0.81 2bsaA1 VAL 10 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.92 2bsaA1 PRO 11 HA -0.01 0.06 0.46 -0.51 4.44 4.44 2bsaA1 PRO 11 HB2 0.02 0.08 -0.02 -0.04 2.28 2.31 2bsaA1 PRO 11 HB3 -0.01 0.04 0.03 -0.04 2.02 2.04 2bsaA1 PRO 11 HG2 0.02 -0.08 0.08 -0.04 2.03 2.02 2bsaA1 PRO 11 HG3 -0.02 -0.04 -0.19 -0.04 2.03 1.74 2bsaA1 PRO 11 HD2 -0.02 -0.02 0.17 -0.04 3.68 3.78 2bsaA1 PRO 11 HD3 -0.03 0.28 0.19 -0.04 3.65 4.05 2bsaA1 VAL 12 H -0.00 0.26 0.13 -0.55 8.24 8.08 2bsaA1 VAL 12 HA 0.02 0.19 0.59 -0.75 4.13 4.18 2bsaA1 VAL 12 HB 0.00 0.01 -0.03 -0.04 2.12 2.07 2bsaA1 VAL 12 HG13 0.01 -0.03 -0.04 -0.04 0.97 0.87 2bsaA1 VAL 12 HG23 0.01 0.01 -0.41 -0.04 0.95 0.51 2bsaA1 ASN 13 H 0.02 0.61 0.10 -0.55 8.53 8.71 2bsaA1 ASN 13 HA 0.02 -0.03 0.31 -0.75 4.76 4.31 2bsaA1 ASN 13 HB2 -0.01 0.14 -0.09 -0.04 2.88 2.88 2bsaA1 ASN 13 HB3 0.00 -0.04 0.10 -0.04 2.79 2.80 2bsaA1 ASN 13 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 2bsaA1 ASN 13 HD22 0.00 0.07 -0.12 -0.04 7.74 7.65 2bsaA1 LEU 14 H 0.01 0.31 -0.05 -0.55 8.37 8.09 2bsaA1 LEU 14 HA -0.14 0.09 0.51 -0.75 4.35 4.06 2bsaA1 LEU 14 HB2 0.03 0.06 0.16 -0.04 1.64 1.84 2bsaA1 LEU 14 HB3 -0.23 -0.04 0.02 -0.04 1.64 1.35 2bsaA1 LEU 14 HG -0.02 -0.07 -0.03 -0.04 1.64 1.48 2bsaA1 LEU 14 HD13 0.01 0.11 0.17 -0.04 0.93 1.18 2bsaA1 LEU 14 HD23 -0.08 0.01 0.04 -0.04 0.89 0.82 2bsaA1 TYR 15 H 0.09 0.32 0.01 -0.55 8.29 8.16 2bsaA1 TYR 15 HA 0.03 0.23 0.78 -0.75 4.56 4.85 2bsaA1 TYR 15 HB2 0.04 -0.10 0.07 -0.04 3.06 3.03 2bsaA1 TYR 15 HB3 0.07 0.04 0.11 -0.04 2.98 3.15 2bsaA1 TYR 15 HD2 0.03 0.13 -0.11 -0.04 7.15 7.16 2bsaA1 TYR 15 HE2 -0.03 -0.04 -0.11 -0.04 6.85 6.63 2bsaA1 ARG 16 H 0.11 0.32 0.05 -0.55 8.46 8.39 2bsaA1 ARG 16 HA 0.06 0.16 0.90 -0.75 4.34 4.71 2bsaA1 ARG 16 HB2 0.03 -0.01 -0.00 -0.04 1.90 1.87 2bsaA1 ARG 16 HB3 0.03 -0.02 0.08 -0.04 1.80 1.84 2bsaA1 ARG 16 HG2 0.02 0.01 -0.11 -0.04 1.67 1.54 2bsaA1 ARG 16 HG3 0.00 0.07 -0.35 -0.04 1.67 1.35 2bsaA1 ARG 16 HD2 0.00 -0.01 -0.04 -0.04 3.22 3.13 2bsaA1 ARG 16 HD3 0.01 -0.05 -0.02 -0.04 3.22 3.11 2bsaA1 PRO 17 HA 0.03 0.09 0.28 -0.51 4.44 4.34 2bsaA1 PRO 17 HB2 0.02 0.04 0.00 -0.04 2.28 2.30 2bsaA1 PRO 17 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 2bsaA1 PRO 17 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 2bsaA1 PRO 17 HG3 0.02 0.00 0.03 -0.04 2.03 2.04 2bsaA1 PRO 17 HD2 0.02 0.12 0.16 -0.04 3.68 3.94 2bsaA1 PRO 17 HD3 0.03 0.14 0.21 -0.04 3.65 3.99 2bsaA1 ASN 18 H 0.03 0.04 -0.34 -0.55 8.53 7.71 2bsaA1 ASN 18 HA 0.02 0.12 0.48 -0.75 4.76 4.62 2bsaA1 ASN 18 HB2 0.02 0.03 0.08 -0.04 2.88 2.95 2bsaA1 ASN 18 HB3 0.01 -0.05 0.04 -0.04 2.79 2.75 2bsaA1 ASN 18 HD21 0.02 0.01 -0.10 -0.04 7.03 6.92 2bsaA1 ASN 18 HD22 0.02 0.01 -0.14 -0.04 7.74 7.58 2bsaA1 ALA 19 H 0.06 0.33 -0.42 -0.55 8.40 7.82 2bsaA1 ALA 19 HA 0.06 0.13 0.57 -0.75 4.34 4.34 2bsaA1 ALA 19 HB3 0.07 -0.01 0.03 -0.04 1.41 1.45 2bsaA1 PRO 20 HA 0.16 0.01 0.42 -0.51 4.44 4.52 2bsaA1 PRO 20 HB2 -0.02 0.01 -0.10 -0.04 2.28 2.13 2bsaA1 PRO 20 HB3 0.03 -0.07 -0.19 -0.04 2.02 1.75 2bsaA1 PRO 20 HG2 -0.01 0.00 -0.13 -0.04 2.03 1.85 2bsaA1 PRO 20 HG3 -0.00 0.02 -0.07 -0.04 2.03 1.94 2bsaA1 PRO 20 HD2 0.03 0.09 -0.05 -0.04 3.68 3.71 2bsaA1 PRO 20 HD3 0.03 0.31 -0.18 -0.04 3.65 3.77 2bsaA1 PHE 21 H -0.06 0.59 0.31 -0.55 8.34 8.63 2bsaA1 PHE 21 HA -0.39 0.13 0.69 -0.75 4.62 4.29 2bsaA1 PHE 21 HB2 -2.27 -0.01 0.05 -0.04 3.15 0.87 2bsaA1 PHE 21 HB3 -0.62 -0.00 0.09 -0.04 3.06 2.48 2bsaA1 PHE 21 HD2 -0.29 -0.04 -0.11 -0.04 7.28 6.81 2bsaA1 PHE 21 HE2 -0.06 0.04 -0.29 -0.04 7.38 7.03 2bsaA1 PHE 21 HZ -0.03 0.10 -0.28 -0.04 7.32 7.07 2bsaA1 ILE 22 H -0.68 0.20 0.09 -0.55 8.25 7.31 2bsaA1 ILE 22 HA -0.37 0.28 0.88 -0.75 4.18 4.21 2bsaA1 ILE 22 HB -0.29 -0.01 0.15 -0.04 1.89 1.71 2bsaA1 ILE 22 HG12 -0.16 0.06 -0.07 -0.04 1.49 1.28 2bsaA1 ILE 22 HG13 -0.10 -0.03 -0.05 -0.04 1.21 0.99 2bsaA1 ILE 22 HG23 -0.15 -0.01 -0.17 -0.04 0.93 0.55 2bsaA1 ILE 22 HD13 -0.11 0.01 -0.30 -0.04 0.88 0.44 2bsaA1 GLY 23 H -0.38 0.58 0.25 -0.55 8.43 8.34 2bsaA1 GLY 23 HA2 -0.33 0.26 0.86 -0.51 4.01 4.29 2bsaA1 GLY 23 HA3 -0.07 -0.01 0.24 -0.51 4.01 3.66 2bsaA1 LYS 24 H 0.05 0.27 0.24 -0.55 8.42 8.42 2bsaA1 LYS 24 HA 0.01 0.35 0.84 -0.75 4.32 4.76 2bsaA1 LYS 24 HB2 -0.00 0.03 0.03 -0.04 1.87 1.88 2bsaA1 LYS 24 HB3 0.02 -0.11 0.08 -0.04 1.79 1.75 2bsaA1 LYS 24 HG2 -0.00 -0.06 -0.05 -0.04 1.46 1.30 2bsaA1 LYS 24 HG3 -0.01 0.01 -0.11 -0.04 1.46 1.30 2bsaA1 LYS 24 HD2 -0.01 0.44 0.02 -0.04 1.69 2.09 2bsaA1 LYS 24 HD3 -0.02 -0.05 -0.17 -0.04 1.68 1.40 2bsaA1 LYS 24 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.90 2bsaA1 LYS 24 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.91 2bsaA1 VAL 25 H -0.01 0.70 0.19 -0.55 8.24 8.56 2bsaA1 VAL 25 HA -0.29 0.07 0.54 -0.75 4.13 3.69 2bsaA1 VAL 25 HB -0.12 -0.08 0.09 -0.04 2.12 1.98 2bsaA1 VAL 25 HG13 -0.29 0.01 -0.40 -0.04 0.97 0.25 2bsaA1 VAL 25 HG23 -0.19 0.04 -0.15 -0.04 0.95 0.62 2bsaA1 ILE 26 H -0.20 0.74 0.47 -0.55 8.25 8.71 2bsaA1 ILE 26 HA -0.05 0.14 0.83 -0.75 4.18 4.35 2bsaA1 ILE 26 HB -0.06 -0.03 0.01 -0.04 1.89 1.77 2bsaA1 ILE 26 HG12 0.00 0.02 -0.06 -0.04 1.49 1.42 2bsaA1 ILE 26 HG13 -0.01 0.07 -0.13 -0.04 1.21 1.11 2bsaA1 ILE 26 HG23 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2bsaA1 ILE 26 HD13 0.03 -0.02 -0.21 -0.04 0.88 0.64 2bsaA1 SER 27 H -0.18 0.30 0.32 -0.55 8.46 8.35 2bsaA1 SER 27 HA -0.08 0.19 0.69 -0.75 4.49 4.53 2bsaA1 SER 27 HB2 -0.03 0.02 -0.01 -0.04 3.95 3.89 2bsaA1 SER 27 HB3 -0.03 0.11 -0.17 -0.04 3.93 3.80 2bsaA1 ASN 28 H -0.08 0.27 0.06 -0.55 8.53 8.23 2bsaA1 ASN 28 HA -0.13 0.13 0.78 -0.75 4.76 4.78 2bsaA1 ASN 28 HB2 -0.17 0.00 -0.18 -0.04 2.88 2.49 2bsaA1 ASN 28 HB3 -0.11 0.01 0.13 -0.04 2.79 2.78 2bsaA1 ASN 28 HD21 -0.14 0.22 -0.23 -0.04 7.03 6.84 2bsaA1 ASN 28 HD22 -0.13 0.49 -0.12 -0.04 7.74 7.95 2bsaA1 GLU 29 H -0.01 0.61 0.24 -0.55 8.60 8.90 2bsaA1 GLU 29 HA -0.03 0.27 1.05 -0.75 4.29 4.83 2bsaA1 GLU 29 HB2 0.06 -0.05 0.08 -0.04 2.09 2.13 2bsaA1 GLU 29 HB3 0.01 0.09 0.05 -0.04 1.99 2.10 2bsaA1 GLU 29 HG2 0.01 -0.11 -0.21 -0.04 2.34 1.99 2bsaA1 GLU 29 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.26 2bsaA1 PRO 30 HA -0.04 0.08 0.69 -0.51 4.44 4.66 2bsaA1 PRO 30 HB2 -0.04 0.09 0.03 -0.04 2.28 2.32 2bsaA1 PRO 30 HB3 -0.05 0.04 0.11 -0.04 2.02 2.08 2bsaA1 PRO 30 HG2 -0.03 0.01 0.12 -0.04 2.03 2.09 2bsaA1 PRO 30 HG3 -0.03 0.05 0.10 -0.04 2.03 2.10 2bsaA1 PRO 30 HD2 -0.02 0.07 0.27 -0.04 3.68 3.96 2bsaA1 PRO 30 HD3 -0.04 0.22 0.23 -0.04 3.65 4.01 2bsaA1 LEU 31 H -0.05 0.55 0.45 -0.55 8.37 8.77 2bsaA1 LEU 31 HA -0.10 0.16 0.86 -0.75 4.35 4.52 2bsaA1 LEU 31 HB2 -0.11 0.07 -0.01 -0.04 1.64 1.55 2bsaA1 LEU 31 HB3 -0.25 -0.13 0.01 -0.04 1.64 1.22 2bsaA1 LEU 31 HG -0.04 0.05 -0.18 -0.04 1.64 1.43 2bsaA1 LEU 31 HD13 -0.22 -0.02 -0.22 -0.04 0.93 0.43 2bsaA1 LEU 31 HD23 -0.28 -0.00 -0.05 -0.04 0.89 0.52 2bsaA1 VAL 32 H -0.05 0.03 0.17 -0.55 8.24 7.84 2bsaA1 VAL 32 HA -0.05 0.20 0.67 -0.75 4.13 4.20 2bsaA1 VAL 32 HB -0.02 -0.02 0.14 -0.04 2.12 2.17 2bsaA1 VAL 32 HG13 -0.02 0.07 -0.31 -0.04 0.97 0.66 2bsaA1 VAL 32 HG23 -0.02 -0.02 -0.10 -0.04 0.95 0.77 2bsaA1 LYS 33 H -0.04 0.53 0.22 -0.55 8.42 8.58 2bsaA1 LYS 33 HA -0.02 0.10 0.48 -0.75 4.32 4.13 2bsaA1 LYS 33 HB2 -0.02 -0.04 0.11 -0.04 1.87 1.87 2bsaA1 LYS 33 HB3 -0.02 -0.07 0.14 -0.04 1.79 1.80 2bsaA1 LYS 33 HG2 -0.03 0.17 0.09 -0.04 1.46 1.65 2bsaA1 LYS 33 HG3 -0.01 -0.05 0.04 -0.04 1.46 1.40 2bsaA1 LYS 33 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.60 2bsaA1 LYS 33 HD3 -0.02 0.03 -0.24 -0.04 1.68 1.41 2bsaA1 LYS 33 HE2 -0.02 0.06 -0.02 -0.04 2.99 2.97 2bsaA1 LYS 33 HE3 0.00 -0.07 0.00 -0.04 2.99 2.89 2bsaA1 GLU 34 H -0.01 0.10 0.13 -0.55 8.60 8.27 2bsaA1 GLU 34 HA -0.01 0.04 0.38 -0.75 4.29 3.95 2bsaA1 GLU 34 HB2 -0.01 0.02 0.07 -0.04 2.09 2.14 2bsaA1 GLU 34 HB3 -0.01 0.03 0.15 -0.04 1.99 2.12 2bsaA1 GLU 34 HG2 -0.01 -0.07 0.09 -0.04 2.34 2.32 2bsaA1 GLU 34 HG3 -0.01 0.02 -0.12 -0.04 2.34 2.20 2bsaA1 GLY 35 H -0.01 0.15 0.18 -0.55 8.43 8.20 2bsaA1 GLY 35 HA2 -0.01 0.01 0.35 -0.51 4.01 3.85 2bsaA1 GLY 35 HA3 -0.01 0.08 0.52 -0.51 4.01 4.09 2bsaA1 GLY 36 H -0.01 0.35 -0.28 -0.55 8.43 7.94 2bsaA1 GLY 36 HA2 -0.02 -0.01 0.51 -0.51 4.01 3.98 2bsaA1 GLY 36 HA3 -0.02 0.07 0.08 -0.51 4.01 3.63 2bsaA1 ILE 37 H -0.01 0.04 0.08 -0.55 8.25 7.81 2bsaA1 ILE 37 HA 0.01 0.18 0.85 -0.75 4.18 4.46 2bsaA1 ILE 37 HB 0.01 -0.09 0.15 -0.04 1.89 1.91 2bsaA1 ILE 37 HG12 0.01 0.09 -0.06 -0.04 1.49 1.48 2bsaA1 ILE 37 HG13 -0.00 -0.03 -0.11 -0.04 1.21 1.03 2bsaA1 ILE 37 HG23 0.03 0.00 -0.09 -0.04 0.93 0.82 2bsaA1 ILE 37 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.83 2bsaA1 GLY 38 H 0.03 0.14 0.12 -0.55 8.43 8.17 2bsaA1 GLY 38 HA2 0.05 0.04 0.35 -0.51 4.01 3.94 2bsaA1 GLY 38 HA3 0.04 0.06 0.44 -0.51 4.01 4.04 2bsaA1 ILE 39 H 0.05 0.20 0.23 -0.55 8.25 8.17 2bsaA1 ILE 39 HA -0.00 0.20 0.95 -0.75 4.18 4.57 2bsaA1 ILE 39 HB 0.04 -0.07 0.13 -0.04 1.89 1.95 2bsaA1 ILE 39 HG12 -0.01 0.11 -0.14 -0.04 1.49 1.41 2bsaA1 ILE 39 HG13 0.03 -0.16 -0.38 -0.04 1.21 0.66 2bsaA1 ILE 39 HG23 -0.06 0.02 -0.14 -0.04 0.93 0.71 2bsaA1 ILE 39 HD13 0.02 0.02 -0.07 -0.04 0.88 0.81 2bsaA1 VAL 40 H -0.02 0.22 0.20 -0.55 8.24 8.09 2bsaA1 VAL 40 HA 0.01 0.30 0.88 -0.75 4.13 4.56 2bsaA1 VAL 40 HB -0.02 -0.07 0.03 -0.04 2.12 2.02 2bsaA1 VAL 40 HG13 0.02 -0.00 -0.30 -0.04 0.97 0.64 2bsaA1 VAL 40 HG23 0.03 -0.01 -0.21 -0.04 0.95 0.71 2bsaA1 GLN 41 H -0.01 0.70 0.28 -0.55 8.47 8.89 2bsaA1 GLN 41 HA -0.02 0.22 1.13 -0.75 4.36 4.94 2bsaA1 GLN 41 HB2 -0.06 -0.06 -0.02 -0.04 2.15 1.97 2bsaA1 GLN 41 HB3 -0.07 0.08 -0.15 -0.04 2.02 1.84 2bsaA1 GLN 41 HG2 -0.06 -0.17 -0.22 -0.04 2.40 1.90 2bsaA1 GLN 41 HG3 -0.11 0.24 -0.00 -0.04 2.39 2.48 2bsaA1 GLN 41 HE21 -0.08 -0.03 -0.30 -0.04 6.97 6.52 2bsaA1 GLN 41 HE22 -0.09 0.06 -0.36 -0.04 7.69 7.26 2bsaA1 HIS 42 H 0.07 0.86 0.32 -0.55 8.41 9.11 2bsaA1 HIS 42 HA 0.02 0.26 0.92 -0.75 4.63 5.09 2bsaA1 HIS 42 HB2 0.04 -0.04 0.02 -0.04 3.26 3.24 2bsaA1 HIS 42 HB3 0.02 -0.03 0.16 -0.04 3.20 3.31 2bsaA1 HIS 42 HD2 0.04 -0.03 -0.19 -0.04 6.97 6.74 2bsaA1 HIS 42 HE1 -0.12 0.05 -0.22 -0.04 7.75 7.42 2bsaA1 ILE 43 H -0.25 0.49 0.26 -0.55 8.25 8.20 2bsaA1 ILE 43 HA -0.25 0.34 1.12 -0.75 4.18 4.63 2bsaA1 ILE 43 HB -0.16 -0.12 0.05 -0.04 1.89 1.62 2bsaA1 ILE 43 HG12 -0.17 0.10 -0.23 -0.04 1.49 1.14 2bsaA1 ILE 43 HG13 -0.13 -0.10 -0.45 -0.04 1.21 0.49 2bsaA1 ILE 43 HG23 -0.72 0.03 -0.14 -0.04 0.93 0.06 2bsaA1 ILE 43 HD13 -0.12 0.01 -0.26 -0.04 0.88 0.46 2bsaA1 LYS 44 H -0.31 0.63 0.35 -0.55 8.42 8.54 2bsaA1 LYS 44 HA -0.12 0.24 1.10 -0.75 4.32 4.78 2bsaA1 LYS 44 HB2 -0.04 -0.02 -0.07 -0.04 1.87 1.70 2bsaA1 LYS 44 HB3 -0.08 -0.07 0.13 -0.04 1.79 1.72 2bsaA1 LYS 44 HG2 0.01 0.05 -0.22 -0.04 1.46 1.26 2bsaA1 LYS 44 HG3 0.03 -0.01 -0.08 -0.04 1.46 1.36 2bsaA1 LYS 44 HD2 0.07 -0.10 -0.11 -0.04 1.69 1.51 2bsaA1 LYS 44 HD3 0.08 -0.03 -0.11 -0.04 1.68 1.58 2bsaA1 LYS 44 HE2 0.02 0.01 -0.10 -0.04 2.99 2.88 2bsaA1 LYS 44 HE3 0.02 0.04 -0.12 -0.04 2.99 2.88 2bsaA1 PHE 45 H 0.20 0.72 0.39 -0.55 8.34 9.10 2bsaA1 PHE 45 HA -0.02 0.20 1.02 -0.75 4.62 5.06 2bsaA1 PHE 45 HB2 -0.01 -0.03 -0.09 -0.04 3.15 2.98 2bsaA1 PHE 45 HB3 0.00 0.07 -0.19 -0.04 3.06 2.91 2bsaA1 PHE 45 HD2 -0.08 0.13 -0.23 -0.04 7.28 7.05 2bsaA1 PHE 45 HE2 -0.14 -0.01 -0.20 -0.04 7.38 6.99 2bsaA1 PHE 45 HZ -0.17 -0.02 -0.19 -0.04 7.32 6.90 2bsaA1 ASP 46 H 0.14 0.78 0.30 -0.55 8.40 9.08 2bsaA1 ASP 46 HA 0.11 0.09 0.72 -0.75 4.63 4.79 2bsaA1 ASP 46 HB2 0.06 0.04 0.12 -0.04 2.71 2.88 2bsaA1 ASP 46 HB3 0.09 -0.08 0.24 -0.04 2.70 2.91 2bsaA1 LEU 47 H 0.12 0.72 0.37 -0.55 8.37 9.03 2bsaA1 LEU 47 HA 0.27 0.14 0.71 -0.75 4.35 4.72 2bsaA1 LEU 47 HB2 0.05 0.08 -0.21 -0.04 1.64 1.51 2bsaA1 LEU 47 HB3 -0.13 0.00 -0.03 -0.04 1.64 1.45 2bsaA1 LEU 47 HG 0.11 -0.10 -0.36 -0.04 1.64 1.25 2bsaA1 LEU 47 HD13 0.12 0.04 -0.33 -0.04 0.93 0.72 2bsaA1 LEU 47 HD23 0.02 -0.01 -0.28 -0.04 0.89 0.57 2bsaA1 THR 48 H 0.12 -0.00 -0.00 -0.55 8.28 7.84 2bsaA1 THR 48 HA 0.06 0.08 0.48 -0.75 4.39 4.25 2bsaA1 THR 48 HB 0.06 0.01 0.07 -0.04 4.32 4.42 2bsaA1 THR 48 HG23 0.05 0.01 0.10 -0.04 1.22 1.35 2bsaA1 GLY 49 H 0.07 0.14 0.24 -0.55 8.43 8.34 2bsaA1 GLY 49 HA2 0.10 -0.04 0.36 -0.51 4.01 3.92 2bsaA1 GLY 49 HA3 0.16 0.16 0.74 -0.51 4.01 4.55 2bsaA1 GLY 50 H 0.02 0.36 0.09 -0.55 8.43 8.36 2bsaA1 GLY 50 HA2 0.14 0.13 0.68 -0.51 4.01 4.45 2bsaA1 GLY 50 HA3 -0.31 0.01 0.26 -0.51 4.01 3.45 2bsaA1 ASN 51 H 0.18 0.16 0.06 -0.55 8.53 8.38 2bsaA1 ASN 51 HA -0.02 0.28 0.91 -0.75 4.76 5.18 2bsaA1 ASN 51 HB2 -0.01 0.02 0.15 -0.04 2.88 3.00 2bsaA1 ASN 51 HB3 0.01 -0.01 -0.04 -0.04 2.79 2.71 2bsaA1 ASN 51 HD21 -0.12 0.04 0.03 -0.04 7.03 6.94 2bsaA1 ASN 51 HD22 -0.05 -0.01 0.04 -0.04 7.74 7.69 2bsaA1 LEU 52 H -0.20 0.10 -0.27 -0.55 8.37 7.45 2bsaA1 LEU 52 HA 0.12 0.04 0.43 -0.75 4.35 4.19 2bsaA1 LEU 52 HB2 -0.28 -0.04 -0.05 -0.04 1.64 1.24 2bsaA1 LEU 52 HB3 -0.25 0.01 -0.03 -0.04 1.64 1.33 2bsaA1 LEU 52 HG 0.07 0.04 -0.42 -0.04 1.64 1.30 2bsaA1 LEU 52 HD13 0.13 -0.02 -0.25 -0.04 0.93 0.75 2bsaA1 LEU 52 HD23 -0.10 -0.02 -0.24 -0.04 0.89 0.49 2bsaA1 LYS 53 H 0.06 0.22 0.29 -0.55 8.42 8.43 2bsaA1 LYS 53 HA 0.01 0.17 0.75 -0.75 4.32 4.50 2bsaA1 LYS 53 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 2bsaA1 LYS 53 HB3 -0.07 0.00 0.09 -0.04 1.79 1.77 2bsaA1 LYS 53 HG2 -0.01 0.11 -0.45 -0.04 1.46 1.07 2bsaA1 LYS 53 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.34 2bsaA1 LYS 53 HD2 -0.04 0.08 -0.00 -0.04 1.69 1.69 2bsaA1 LYS 53 HD3 -0.02 -0.02 -0.08 -0.04 1.68 1.51 2bsaA1 LYS 53 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.88 2bsaA1 LYS 53 HE3 -0.09 -0.01 0.04 -0.04 2.99 2.90 2bsaA1 TYR 54 H -0.34 0.34 0.22 -0.55 8.29 7.96 2bsaA1 TYR 54 HA -0.04 0.15 0.59 -0.75 4.56 4.51 2bsaA1 TYR 54 HB2 -0.04 -0.01 0.06 -0.04 3.06 3.04 2bsaA1 TYR 54 HB3 -0.03 0.08 -0.24 -0.04 2.98 2.74 2bsaA1 TYR 54 HD2 -0.05 0.02 -0.43 -0.04 7.15 6.65 2bsaA1 TYR 54 HE2 -0.05 0.13 -0.33 -0.04 6.85 6.56 2bsaA1 ILE 55 H 0.09 0.23 0.18 -0.55 8.25 8.20 2bsaA1 ILE 55 HA -0.18 0.13 0.91 -0.75 4.18 4.30 2bsaA1 ILE 55 HB -0.09 -0.04 0.16 -0.04 1.89 1.88 2bsaA1 ILE 55 HG12 -0.00 -0.02 0.02 -0.04 1.49 1.45 2bsaA1 ILE 55 HG13 0.00 0.07 -0.23 -0.04 1.21 1.01 2bsaA1 ILE 55 HG23 -0.11 0.01 -0.13 -0.04 0.93 0.66 2bsaA1 ILE 55 HD13 -0.03 0.02 -0.03 -0.04 0.88 0.80 2bsaA1 GLU 56 H -0.08 0.13 0.15 -0.55 8.60 8.25 2bsaA1 GLU 56 HA -0.01 0.04 0.37 -0.75 4.29 3.93 2bsaA1 GLU 56 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 2bsaA1 GLU 56 HB3 0.04 0.04 -0.13 -0.04 1.99 1.90 2bsaA1 GLU 56 HG2 -0.05 0.21 -0.06 -0.04 2.34 2.40 2bsaA1 GLU 56 HG3 -0.07 -0.08 0.03 -0.04 2.34 2.18 2bsaA1 GLY 57 H -0.10 0.14 0.18 -0.55 8.43 8.11 2bsaA1 GLY 57 HA2 -0.05 -0.07 0.40 -0.51 4.01 3.78 2bsaA1 GLY 57 HA3 0.15 0.46 0.71 -0.51 4.01 4.81 2bsaA1 GLN 58 H 0.03 0.32 -0.14 -0.55 8.47 8.13 2bsaA1 GLN 58 HA 0.03 0.11 0.66 -0.75 4.36 4.40 2bsaA1 GLN 58 HB2 0.06 -0.00 0.13 -0.04 2.15 2.30 2bsaA1 GLN 58 HB3 0.03 -0.04 0.23 -0.04 2.02 2.19 2bsaA1 GLN 58 HG2 0.04 0.25 -0.06 -0.04 2.40 2.59 2bsaA1 GLN 58 HG3 0.04 0.01 -0.13 -0.04 2.39 2.27 2bsaA1 GLN 58 HE21 0.03 0.71 0.06 -0.04 6.97 7.73 2bsaA1 GLN 58 HE22 0.03 0.12 -0.11 -0.04 7.69 7.69 2bsaA1 SER 59 H -0.00 0.59 0.46 -0.55 8.46 8.97 2bsaA1 SER 59 HA -0.04 0.11 1.05 -0.75 4.49 4.86 2bsaA1 SER 59 HB2 -0.01 -0.05 -0.01 -0.04 3.95 3.84 2bsaA1 SER 59 HB3 -0.02 -0.03 -0.05 -0.04 3.93 3.79 2bsaA1 ILE 60 H -0.02 0.58 0.37 -0.55 8.25 8.63 2bsaA1 ILE 60 HA -0.02 0.12 0.93 -0.75 4.18 4.45 2bsaA1 ILE 60 HB -0.08 0.15 0.13 -0.04 1.89 2.05 2bsaA1 ILE 60 HG12 -0.12 -0.03 -0.07 -0.04 1.49 1.23 2bsaA1 ILE 60 HG13 -0.05 -0.05 -0.12 -0.04 1.21 0.95 2bsaA1 ILE 60 HG23 -0.14 -0.03 -0.14 -0.04 0.93 0.58 2bsaA1 ILE 60 HD13 -0.26 0.00 -0.20 -0.04 0.88 0.38 2bsaA1 GLY 61 H 0.00 0.49 0.21 -0.55 8.43 8.59 2bsaA1 GLY 61 HA2 0.04 0.27 0.92 -0.51 4.01 4.73 2bsaA1 GLY 61 HA3 0.02 -0.04 0.23 -0.51 4.01 3.71 2bsaA1 ILE 62 H 0.13 0.50 0.34 -0.55 8.25 8.66 2bsaA1 ILE 62 HA 0.01 0.38 0.96 -0.75 4.18 4.78 2bsaA1 ILE 62 HB 0.24 -0.07 0.08 -0.04 1.89 2.11 2bsaA1 ILE 62 HG12 0.06 -0.04 -0.40 -0.04 1.49 1.08 2bsaA1 ILE 62 HG13 -0.16 -0.06 -0.16 -0.04 1.21 0.80 2bsaA1 ILE 62 HG23 0.13 0.00 -0.24 -0.04 0.93 0.79 2bsaA1 ILE 62 HD13 -0.29 0.05 -0.12 -0.04 0.88 0.48 2bsaA1 ILE 63 H 0.03 0.56 0.14 -0.55 8.25 8.43 2bsaA1 ILE 63 HA 0.02 0.16 0.75 -0.75 4.18 4.35 2bsaA1 ILE 63 HB -0.01 -0.04 0.12 -0.04 1.89 1.92 2bsaA1 ILE 63 HG12 0.01 -0.07 -0.17 -0.04 1.49 1.22 2bsaA1 ILE 63 HG13 0.01 -0.09 -0.30 -0.04 1.21 0.79 2bsaA1 ILE 63 HG23 -0.02 0.05 -0.18 -0.04 0.93 0.74 2bsaA1 ILE 63 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 2bsaA1 PRO 64 HA -0.59 0.10 0.53 -0.51 4.44 3.96 2bsaA1 PRO 64 HB2 -0.24 0.13 -0.03 -0.04 2.28 2.09 2bsaA1 PRO 64 HB3 -0.04 -0.09 0.04 -0.04 2.02 1.90 2bsaA1 PRO 64 HG2 -0.06 0.07 -0.05 -0.04 2.03 1.95 2bsaA1 PRO 64 HG3 0.02 -0.17 0.01 -0.04 2.03 1.85 2bsaA1 PRO 64 HD2 0.00 0.23 0.05 -0.04 3.68 3.92 2bsaA1 PRO 64 HD3 0.07 0.14 0.12 -0.04 3.65 3.93 2bsaA1 PRO 65 HA -0.13 0.13 0.54 -0.51 4.44 4.46 2bsaA1 PRO 65 HB2 -0.11 -0.03 0.08 -0.04 2.28 2.18 2bsaA1 PRO 65 HB3 -0.15 0.05 0.12 -0.04 2.02 2.00 2bsaA1 PRO 65 HG2 -0.26 -0.00 -0.02 -0.04 2.03 1.71 2bsaA1 PRO 65 HG3 -0.25 0.05 0.06 -0.04 2.03 1.85 2bsaA1 PRO 65 HD2 -1.35 0.02 0.20 -0.04 3.68 2.51 2bsaA1 PRO 65 HD3 -0.96 0.17 0.19 -0.04 3.65 3.01 2bsaA1 GLY 66 H -0.07 0.07 0.14 -0.55 8.43 8.03 2bsaA1 GLY 66 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.79 2bsaA1 GLY 66 HA3 -0.05 0.16 0.59 -0.51 4.01 4.20 2bsaA1 VAL 67 H -0.02 0.18 0.16 -0.55 8.24 8.00 2bsaA1 VAL 67 HA -0.02 0.23 0.76 -0.75 4.13 4.35 2bsaA1 VAL 67 HB -0.01 -0.10 -0.38 -0.04 2.12 1.59 2bsaA1 VAL 67 HG13 -0.02 -0.01 -0.31 -0.04 0.97 0.59 2bsaA1 VAL 67 HG23 -0.01 0.01 -0.08 -0.04 0.95 0.83 2bsaA1 ASP 68 H -0.01 0.64 0.13 -0.55 8.40 8.62 2bsaA1 ASP 68 HA -0.00 0.17 0.60 -0.75 4.63 4.65 2bsaA1 ASP 68 HB2 0.01 -0.13 0.21 -0.04 2.71 2.76 2bsaA1 ASP 68 HB3 0.00 0.10 0.09 -0.04 2.70 2.85 2bsaA1 LYS 69 H 0.01 0.15 0.17 -0.55 8.42 8.19 2bsaA1 LYS 69 HA -0.00 0.14 0.39 -0.75 4.32 4.10 2bsaA1 LYS 69 HB2 0.00 0.05 0.11 -0.04 1.87 1.99 2bsaA1 LYS 69 HB3 0.00 0.02 0.15 -0.04 1.79 1.92 2bsaA1 LYS 69 HG2 0.01 -0.08 0.11 -0.04 1.46 1.46 2bsaA1 LYS 69 HG3 0.01 0.05 -0.14 -0.04 1.46 1.34 2bsaA1 LYS 69 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 2bsaA1 LYS 69 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 2bsaA1 LYS 69 HE2 0.01 0.02 -0.00 -0.04 2.99 2.98 2bsaA1 LYS 69 HE3 0.02 0.01 -0.00 -0.04 2.99 2.97 2bsaA1 ASN 70 H 0.00 -0.03 -0.42 -0.55 8.53 7.53 2bsaA1 ASN 70 HA 0.00 0.25 0.77 -0.75 4.76 5.02 2bsaA1 ASN 70 HB2 0.00 -0.06 0.01 -0.04 2.88 2.79 2bsaA1 ASN 70 HB3 0.00 0.06 0.13 -0.04 2.79 2.94 2bsaA1 ASN 70 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 2bsaA1 ASN 70 HD22 0.01 -0.00 -0.00 -0.04 7.74 7.70 2bsaA1 GLY 71 H -0.00 0.54 -0.34 -0.55 8.43 8.09 2bsaA1 GLY 71 HA2 -0.01 0.05 0.22 -0.51 4.01 3.76 2bsaA1 GLY 71 HA3 -0.00 0.13 0.51 -0.51 4.01 4.14 2bsaA1 LYS 72 H -0.00 -0.12 -0.28 -0.55 8.42 7.46 2bsaA1 LYS 72 HA -0.01 0.24 0.70 -0.75 4.32 4.50 2bsaA1 LYS 72 HB2 -0.00 -0.16 0.03 -0.04 1.87 1.69 2bsaA1 LYS 72 HB3 -0.00 0.14 0.00 -0.04 1.79 1.89 2bsaA1 LYS 72 HG2 -0.00 0.08 -0.07 -0.04 1.46 1.42 2bsaA1 LYS 72 HG3 -0.00 -0.02 -0.16 -0.04 1.46 1.24 2bsaA1 LYS 72 HD2 0.00 -0.07 -0.02 -0.04 1.69 1.55 2bsaA1 LYS 72 HD3 -0.00 0.04 -0.02 -0.04 1.68 1.67 2bsaA1 LYS 72 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 2bsaA1 LYS 72 HE3 -0.00 0.03 -0.02 -0.04 2.99 2.96 2bsaA1 PRO 73 HA -0.02 0.16 0.47 -0.51 4.44 4.54 2bsaA1 PRO 73 HB2 -0.01 0.00 -0.01 -0.04 2.28 2.22 2bsaA1 PRO 73 HB3 -0.02 0.08 0.09 -0.04 2.02 2.13 2bsaA1 PRO 73 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 2bsaA1 PRO 73 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2bsaA1 PRO 73 HD2 -0.01 0.06 0.17 -0.04 3.68 3.87 2bsaA1 PRO 73 HD3 -0.01 0.18 0.27 -0.04 3.65 4.05 2bsaA1 GLU 74 H -0.03 0.43 0.19 -0.55 8.60 8.64 2bsaA1 GLU 74 HA -0.01 -0.09 0.48 -0.75 4.29 3.91 2bsaA1 GLU 74 HB2 -0.05 0.28 -0.01 -0.04 2.09 2.28 2bsaA1 GLU 74 HB3 -0.02 -0.01 -0.02 -0.04 1.99 1.90 2bsaA1 GLU 74 HG2 -0.03 0.02 -0.45 -0.04 2.34 1.84 2bsaA1 GLU 74 HG3 -0.04 0.10 -0.23 -0.04 2.34 2.13 2bsaA1 LYS 75 H 0.00 -0.00 0.17 -0.55 8.42 8.03 2bsaA1 LYS 75 HA -0.00 0.15 0.65 -0.75 4.32 4.37 2bsaA1 LYS 75 HB2 0.00 -0.03 0.08 -0.04 1.87 1.88 2bsaA1 LYS 75 HB3 0.00 -0.05 0.14 -0.04 1.79 1.84 2bsaA1 LYS 75 HG2 -0.00 0.05 -0.03 -0.04 1.46 1.43 2bsaA1 LYS 75 HG3 0.00 0.03 0.01 -0.04 1.46 1.46 2bsaA1 LYS 75 HD2 0.00 -0.04 0.02 -0.04 1.69 1.64 2bsaA1 LYS 75 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 2bsaA1 LYS 75 HE2 0.00 0.03 -0.01 -0.04 2.99 2.96 2bsaA1 LYS 75 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.94 2bsaA1 LEU 76 H 0.01 0.04 0.11 -0.55 8.37 7.98 2bsaA1 LEU 76 HA 0.03 0.30 0.46 -0.75 4.35 4.39 2bsaA1 LEU 76 HB2 0.03 -0.06 -0.11 -0.04 1.64 1.45 2bsaA1 LEU 76 HB3 0.02 0.03 -0.04 -0.04 1.64 1.60 2bsaA1 LEU 76 HG 0.00 -0.04 -0.00 -0.04 1.64 1.56 2bsaA1 LEU 76 HD13 -0.01 -0.02 -0.45 -0.04 0.93 0.41 2bsaA1 LEU 76 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 2bsaA1 ARG 77 H 0.08 0.53 0.38 -0.55 8.46 8.90 2bsaA1 ARG 77 HA -0.06 0.12 0.84 -0.75 4.34 4.48 2bsaA1 ARG 77 HB2 0.20 0.05 0.17 -0.04 1.90 2.28 2bsaA1 ARG 77 HB3 -0.22 0.04 -0.00 -0.04 1.80 1.58 2bsaA1 ARG 77 HG2 0.08 -0.16 0.05 -0.04 1.67 1.60 2bsaA1 ARG 77 HG3 -0.02 0.02 0.09 -0.04 1.67 1.72 2bsaA1 ARG 77 HD2 0.03 0.21 -0.40 -0.04 3.22 3.01 2bsaA1 ARG 77 HD3 0.08 0.09 -0.02 -0.04 3.22 3.33 2bsaA1 LEU 78 H -0.19 0.12 0.13 -0.55 8.37 7.88 2bsaA1 LEU 78 HA -0.08 0.26 0.82 -0.75 4.35 4.60 2bsaA1 LEU 78 HB2 -0.13 -0.03 0.06 -0.04 1.64 1.50 2bsaA1 LEU 78 HB3 -0.09 0.02 -0.09 -0.04 1.64 1.45 2bsaA1 LEU 78 HG -0.05 -0.03 -0.14 -0.04 1.64 1.38 2bsaA1 LEU 78 HD13 -0.03 0.00 -0.08 -0.04 0.93 0.78 2bsaA1 LEU 78 HD23 -0.02 0.01 -0.28 -0.04 0.89 0.56 2bsaA1 TYR 79 H 0.02 0.62 0.33 -0.55 8.29 8.71 2bsaA1 TYR 79 HA -0.01 0.08 0.83 -0.75 4.56 4.70 2bsaA1 TYR 79 HB2 -0.05 0.05 0.02 -0.04 3.06 3.04 2bsaA1 TYR 79 HB3 -0.02 0.01 -0.04 -0.04 2.98 2.88 2bsaA1 TYR 79 HD2 -0.00 0.05 -0.08 -0.04 7.15 7.08 2bsaA1 TYR 79 HE2 0.04 -0.02 -0.05 -0.04 6.85 6.78 2bsaA1 SER 80 H 0.04 0.10 0.13 -0.55 8.46 8.18 2bsaA1 SER 80 HA -0.02 0.10 0.51 -0.75 4.49 4.32 2bsaA1 SER 80 HB2 -0.02 -0.07 0.09 -0.04 3.95 3.91 2bsaA1 SER 80 HB3 -0.06 0.14 0.01 -0.04 3.93 3.98 2bsaA1 ILE 81 H -0.07 0.64 0.42 -0.55 8.25 8.70 2bsaA1 ILE 81 HA -0.12 0.06 0.50 -0.75 4.18 3.87 2bsaA1 ILE 81 HB -0.08 0.04 0.10 -0.04 1.89 1.91 2bsaA1 ILE 81 HG12 -0.29 -0.04 -0.10 -0.04 1.49 1.02 2bsaA1 ILE 81 HG13 -0.11 -0.04 -0.06 -0.04 1.21 0.95 2bsaA1 ILE 81 HG23 -0.23 -0.03 -0.03 -0.04 0.93 0.60 2bsaA1 ILE 81 HD13 -0.21 0.00 -0.21 -0.04 0.88 0.42 2bsaA1 ALA 82 H -0.11 0.66 0.32 -0.55 8.40 8.72 2bsaA1 ALA 82 HA -0.21 0.32 0.78 -0.75 4.34 4.47 2bsaA1 ALA 82 HB3 -0.08 -0.04 -0.17 -0.04 1.41 1.08 2bsaA1 SER 83 H -0.08 0.12 0.02 -0.55 8.46 7.96 2bsaA1 SER 83 HA -0.15 0.20 0.79 -0.75 4.49 4.57 2bsaA1 SER 83 HB2 0.09 -0.08 -0.03 -0.04 3.95 3.89 2bsaA1 SER 83 HB3 0.02 -0.04 -0.05 -0.04 3.93 3.82 2bsaA1 THR 84 H 0.03 0.09 -0.01 -0.55 8.28 7.84 2bsaA1 THR 84 HA -0.04 0.16 0.42 -0.75 4.39 4.18 2bsaA1 THR 84 HB -0.03 0.06 0.15 -0.04 4.32 4.46 2bsaA1 THR 84 HG23 0.12 0.08 -0.01 -0.04 1.22 1.37 2bsaA1 ARG 85 H -0.24 0.19 0.14 -0.55 8.46 7.99 2bsaA1 ARG 85 HA -1.01 0.12 0.25 -0.75 4.34 2.95 2bsaA1 ARG 85 HB2 -0.52 0.18 0.23 -0.04 1.90 1.75 2bsaA1 ARG 85 HB3 -0.38 -0.10 0.27 -0.04 1.80 1.55 2bsaA1 ARG 85 HG2 -0.70 -0.15 0.09 -0.04 1.67 0.87 2bsaA1 ARG 85 HG3 -1.11 0.04 -0.21 -0.04 1.67 0.36 2bsaA1 ARG 85 HD2 -0.39 0.05 0.00 -0.04 3.22 2.84 2bsaA1 ARG 85 HD3 -0.31 0.06 0.03 -0.04 3.22 2.96 2bsaA1 HIS 86 H -0.21 -0.00 -0.44 -0.55 8.41 7.22 2bsaA1 HIS 86 HA -0.07 0.21 0.65 -0.75 4.63 4.66 2bsaA1 HIS 86 HB2 0.01 0.04 -0.03 -0.04 3.26 3.24 2bsaA1 HIS 86 HB3 -0.00 -0.12 0.03 -0.04 3.20 3.07 2bsaA1 HIS 86 HD2 -0.01 -0.02 -0.03 -0.04 6.97 6.88 2bsaA1 HIS 86 HE1 -0.04 0.06 -0.04 -0.04 7.75 7.69 2bsaA1 GLY 87 H 0.09 0.52 -0.38 -0.55 8.43 8.11 2bsaA1 GLY 87 HA2 0.17 0.08 0.19 -0.51 4.01 3.94 2bsaA1 GLY 87 HA3 0.13 0.01 0.52 -0.51 4.01 4.16 2bsaA1 ASP 88 H 0.12 0.15 -0.00 -0.55 8.40 8.12 2bsaA1 ASP 88 HA 0.18 0.09 0.30 -0.75 4.63 4.46 2bsaA1 ASP 88 HB2 0.13 -0.01 -0.02 -0.04 2.71 2.77 2bsaA1 ASP 88 HB3 0.16 0.08 -0.02 -0.04 2.70 2.88 2bsaA1 ASP 89 H 0.10 -0.01 -0.41 -0.55 8.40 7.52 2bsaA1 ASP 89 HA 0.07 0.24 0.71 -0.75 4.63 4.89 2bsaA1 ASP 89 HB2 0.06 -0.06 -0.08 -0.04 2.71 2.59 2bsaA1 ASP 89 HB3 0.04 0.09 0.04 -0.04 2.70 2.83 2bsaA1 VAL 90 H 0.10 0.38 -0.52 -0.55 8.24 7.65 2bsaA1 VAL 90 HA 0.11 -0.01 0.16 -0.75 4.13 3.63 2bsaA1 VAL 90 HB -0.00 0.14 0.04 -0.04 2.12 2.26 2bsaA1 VAL 90 HG13 -0.12 0.02 -0.04 -0.04 0.97 0.80 2bsaA1 VAL 90 HG23 0.06 -0.04 -0.35 -0.04 0.95 0.58 2bsaA1 ASP 91 H 0.07 0.03 -0.08 -0.55 8.40 7.87 2bsaA1 ASP 91 HA 0.01 0.30 0.88 -0.75 4.63 5.06 2bsaA1 ASP 91 HB2 0.03 0.03 0.08 -0.04 2.71 2.81 2bsaA1 ASP 91 HB3 0.03 0.14 -0.15 -0.04 2.70 2.67 2bsaA1 ASP 92 H 0.10 0.44 0.21 -0.55 8.40 8.59 2bsaA1 ASP 92 HA 0.06 0.08 0.35 -0.75 4.63 4.37 2bsaA1 ASP 92 HB2 0.04 0.21 -0.09 -0.04 2.71 2.83 2bsaA1 ASP 92 HB3 0.03 0.02 0.22 -0.04 2.70 2.93 2bsaA1 LYS 93 H 0.07 -0.11 -0.26 -0.55 8.42 7.56 2bsaA1 LYS 93 HA 0.05 0.33 0.97 -0.75 4.32 4.92 2bsaA1 LYS 93 HB2 0.05 -0.08 -0.08 -0.04 1.87 1.72 2bsaA1 LYS 93 HB3 0.06 -0.10 0.09 -0.04 1.79 1.80 2bsaA1 LYS 93 HG2 0.04 0.04 -0.07 -0.04 1.46 1.43 2bsaA1 LYS 93 HG3 0.04 0.36 -0.25 -0.04 1.46 1.56 2bsaA1 LYS 93 HD2 0.03 -0.03 -0.04 -0.04 1.69 1.61 2bsaA1 LYS 93 HD3 0.04 -0.08 -0.01 -0.04 1.68 1.59 2bsaA1 LYS 93 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.97 2bsaA1 LYS 93 HE3 0.02 0.08 -0.00 -0.04 2.99 3.05 2bsaA1 THR 94 H 0.11 0.08 0.02 -0.55 8.28 7.94 2bsaA1 THR 94 HA 0.12 0.28 1.04 -0.75 4.39 5.08 2bsaA1 THR 94 HB 0.09 0.12 0.12 -0.04 4.32 4.62 2bsaA1 THR 94 HG23 0.07 -0.01 -0.26 -0.04 1.22 0.98 2bsaA1 ILE 95 H 0.13 0.51 0.29 -0.55 8.25 8.64 2bsaA1 ILE 95 HA 0.08 0.08 0.62 -0.75 4.18 4.20 2bsaA1 ILE 95 HB -0.12 0.14 -0.28 -0.04 1.89 1.59 2bsaA1 ILE 95 HG12 -0.27 0.00 -0.19 -0.04 1.49 1.00 2bsaA1 ILE 95 HG13 -0.63 -0.03 0.03 -0.04 1.21 0.54 2bsaA1 ILE 95 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.70 2bsaA1 ILE 95 HD13 -0.79 0.01 -0.18 -0.04 0.88 -0.12 2bsaA1 SER 96 H -0.05 0.13 0.17 -0.55 8.46 8.16 2bsaA1 SER 96 HA -0.00 0.45 1.25 -0.75 4.49 5.44 2bsaA1 SER 96 HB2 -0.08 -0.08 -0.12 -0.04 3.95 3.63 2bsaA1 SER 96 HB3 -0.59 0.11 -0.09 -0.04 3.93 3.32 2bsaA1 LEU 97 H -0.14 0.63 0.37 -0.55 8.37 8.68 2bsaA1 LEU 97 HA -0.05 0.20 0.89 -0.75 4.35 4.64 2bsaA1 LEU 97 HB2 0.05 0.01 0.01 -0.04 1.64 1.67 2bsaA1 LEU 97 HB3 -0.05 -0.02 -0.06 -0.04 1.64 1.46 2bsaA1 LEU 97 HG 0.03 -0.03 -0.37 -0.04 1.64 1.24 2bsaA1 LEU 97 HD13 -0.17 0.01 -0.18 -0.04 0.93 0.55 2bsaA1 LEU 97 HD23 -0.03 0.02 -0.19 -0.04 0.89 0.65 2bsaA1 CYS 98 H 0.02 0.31 0.08 -0.55 8.50 8.37 2bsaA1 CYS 98 HA 0.08 0.25 0.84 -0.75 4.58 5.00 2bsaA1 CYS 98 HB2 0.19 0.03 -0.04 -0.04 2.97 3.10 2bsaA1 CYS 98 HB3 0.09 0.02 0.24 -0.04 2.97 3.28 2bsaA1 VAL 99 H -0.01 0.70 0.18 -0.55 8.24 8.56 2bsaA1 VAL 99 HA 0.08 0.14 1.10 -0.75 4.13 4.70 2bsaA1 VAL 99 HB -0.07 0.02 0.03 -0.04 2.12 2.05 2bsaA1 VAL 99 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.79 2bsaA1 VAL 99 HG23 -0.24 0.01 -0.21 -0.04 0.95 0.47 2bsaA1 ARG 100 H 0.11 0.15 0.24 -0.55 8.46 8.41 2bsaA1 ARG 100 HA 0.05 0.27 0.95 -0.75 4.34 4.86 2bsaA1 ARG 100 HB2 0.07 -0.04 0.11 -0.04 1.90 2.00 2bsaA1 ARG 100 HB3 0.10 -0.06 0.20 -0.04 1.80 1.99 2bsaA1 ARG 100 HG2 0.08 -0.09 -0.04 -0.04 1.67 1.57 2bsaA1 ARG 100 HG3 0.09 -0.00 -0.64 -0.04 1.67 1.08 2bsaA1 ARG 100 HD2 0.07 0.07 0.02 -0.04 3.22 3.34 2bsaA1 ARG 100 HD3 0.06 0.24 0.14 -0.04 3.22 3.63 2bsaA1 GLN 101 H 0.07 0.60 0.31 -0.55 8.47 8.91 2bsaA1 GLN 101 HA 0.12 0.05 0.52 -0.75 4.36 4.29 2bsaA1 GLN 101 HB2 0.11 0.06 0.05 -0.04 2.15 2.32 2bsaA1 GLN 101 HB3 0.12 -0.08 0.16 -0.04 2.02 2.18 2bsaA1 GLN 101 HG2 0.21 0.06 -0.33 -0.04 2.40 2.30 2bsaA1 GLN 101 HG3 0.15 -0.02 -0.17 -0.04 2.39 2.31 2bsaA1 GLN 101 HE21 -0.21 0.02 -0.06 -0.04 6.97 6.68 2bsaA1 GLN 101 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.55 2bsaA1 LEU 102 H 0.15 0.06 0.17 -0.55 8.37 8.21 2bsaA1 LEU 102 HA 0.13 0.09 0.56 -0.75 4.35 4.38 2bsaA1 LEU 102 HB2 0.13 0.06 0.12 -0.04 1.64 1.91 2bsaA1 LEU 102 HB3 0.16 -0.15 0.23 -0.04 1.64 1.84 2bsaA1 LEU 102 HG 0.29 0.01 -0.33 -0.04 1.64 1.57 2bsaA1 LEU 102 HD13 0.12 0.00 0.00 -0.04 0.93 1.01 2bsaA1 LEU 102 HD23 0.14 -0.01 -0.00 -0.04 0.89 0.97 2bsaA1 GLU 103 H 0.15 0.26 0.25 -0.55 8.60 8.71 2bsaA1 GLU 103 HA -0.06 0.41 0.80 -0.75 4.29 4.69 2bsaA1 GLU 103 HB2 -0.18 0.02 0.04 -0.04 2.09 1.94 2bsaA1 GLU 103 HB3 0.21 0.05 -0.12 -0.04 1.99 2.08 2bsaA1 GLU 103 HG2 0.12 0.06 0.01 -0.04 2.34 2.49 2bsaA1 GLU 103 HG3 0.06 -0.04 0.00 -0.04 2.34 2.33 2bsaA1 TYR 104 H -0.42 0.47 0.34 -0.55 8.29 8.13 2bsaA1 TYR 104 HA -0.02 0.13 0.71 -0.75 4.56 4.63 2bsaA1 TYR 104 HB2 -0.01 0.05 0.09 -0.04 3.06 3.15 2bsaA1 TYR 104 HB3 -0.00 0.03 -0.07 -0.04 2.98 2.89 2bsaA1 TYR 104 HD2 0.01 0.07 -0.30 -0.04 7.15 6.88 2bsaA1 TYR 104 HE2 0.06 -0.01 -0.14 -0.04 6.85 6.72 2bsaA1 LYS 105 H 0.11 0.13 0.14 -0.55 8.42 8.24 2bsaA1 LYS 105 HA -0.05 0.20 0.49 -0.75 4.32 4.21 2bsaA1 LYS 105 HB2 0.04 -0.05 0.06 -0.04 1.87 1.88 2bsaA1 LYS 105 HB3 0.02 0.03 -0.05 -0.04 1.79 1.74 2bsaA1 LYS 105 HG2 0.03 -0.08 0.04 -0.04 1.46 1.40 2bsaA1 LYS 105 HG3 0.02 0.02 0.01 -0.04 1.46 1.46 2bsaA1 LYS 105 HD2 -0.01 0.17 -0.03 -0.04 1.69 1.78 2bsaA1 LYS 105 HD3 -0.05 0.01 -0.24 -0.04 1.68 1.36 2bsaA1 LYS 105 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 2bsaA1 LYS 105 HE3 -0.02 0.03 -0.06 -0.04 2.99 2.89 2bsaA1 HIS 106 H 0.05 0.87 0.15 -0.55 8.41 8.93 2bsaA1 HIS 106 HA 0.08 0.08 0.44 -0.75 4.63 4.47 2bsaA1 HIS 106 HB2 -0.09 0.11 0.05 -0.04 3.26 3.28 2bsaA1 HIS 106 HB3 -0.03 -0.16 0.03 -0.04 3.20 2.99 2bsaA1 HIS 106 HD2 0.07 -0.04 -0.01 -0.04 6.97 6.94 2bsaA1 HIS 106 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 2bsaA1 PRO 107 HA -0.07 -0.04 0.42 -0.51 4.44 4.24 2bsaA1 PRO 107 HB2 -0.24 0.04 0.08 -0.04 2.28 2.12 2bsaA1 PRO 107 HB3 -0.10 0.03 0.07 -0.04 2.02 1.98 2bsaA1 PRO 107 HG2 -0.14 0.03 0.09 -0.04 2.03 1.97 2bsaA1 PRO 107 HG3 -0.07 0.05 0.11 -0.04 2.03 2.08 2bsaA1 PRO 107 HD2 -0.91 0.10 0.17 -0.04 3.68 2.99 2bsaA1 PRO 107 HD3 -0.00 0.18 0.25 -0.04 3.65 4.03 2bsaA1 GLU 108 H -0.03 0.09 0.18 -0.55 8.60 8.30 2bsaA1 GLU 108 HA -0.01 -0.01 0.34 -0.75 4.29 3.86 2bsaA1 GLU 108 HB2 -0.02 0.14 -0.12 -0.04 2.09 2.04 2bsaA1 GLU 108 HB3 -0.00 0.02 0.21 -0.04 1.99 2.17 2bsaA1 GLU 108 HG2 -0.01 0.00 0.06 -0.04 2.34 2.35 2bsaA1 GLU 108 HG3 -0.03 -0.08 -0.06 -0.04 2.34 2.13 2bsaA1 SER 109 H 0.02 0.05 -0.13 -0.55 8.46 7.85 2bsaA1 SER 109 HA 0.04 0.18 0.79 -0.75 4.49 4.76 2bsaA1 SER 109 HB2 0.19 -0.01 -0.10 -0.04 3.95 3.98 2bsaA1 SER 109 HB3 0.11 -0.08 0.03 -0.04 3.93 3.95 2bsaA1 GLY 110 H 0.03 0.28 0.11 -0.55 8.43 8.31 2bsaA1 GLY 110 HA2 0.01 -0.02 0.35 -0.51 4.01 3.84 2bsaA1 GLY 110 HA3 0.01 0.15 0.50 -0.51 4.01 4.17 2bsaA1 ALA 111 H 0.02 0.13 -0.78 -0.55 8.40 7.23 2bsaA1 ALA 111 HA -0.03 0.06 0.46 -0.75 4.34 4.07 2bsaA1 ALA 111 HB3 -0.04 0.03 0.02 -0.04 1.41 1.38 2bsaA1 THR 112 H -0.10 0.12 0.19 -0.55 8.28 7.94 2bsaA1 THR 112 HA -0.23 0.16 0.60 -0.75 4.39 4.16 2bsaA1 THR 112 HB -0.30 -0.02 0.07 -0.04 4.32 4.04 2bsaA1 THR 112 HG23 -0.57 -0.00 -0.17 -0.04 1.22 0.43 2bsaA1 VAL 113 H -0.58 0.79 0.43 -0.55 8.24 8.33 2bsaA1 VAL 113 HA -0.38 0.16 0.83 -0.75 4.13 3.99 2bsaA1 VAL 113 HB -1.60 -0.08 0.05 -0.04 2.12 0.45 2bsaA1 VAL 113 HG13 -0.20 -0.00 -0.13 -0.04 0.97 0.60 2bsaA1 VAL 113 HG23 -0.26 0.03 -0.10 -0.04 0.95 0.57 2bsaA1 TYR 114 H -0.09 0.21 0.13 -0.55 8.29 7.99 2bsaA1 TYR 114 HA -0.03 0.31 1.12 -0.75 4.56 5.20 2bsaA1 TYR 114 HB2 -0.05 -0.01 0.08 -0.04 3.06 3.04 2bsaA1 TYR 114 HB3 -0.02 0.05 -0.01 -0.04 2.98 2.96 2bsaA1 TYR 114 HD2 -0.03 0.04 -0.05 -0.04 7.15 7.07 2bsaA1 TYR 114 HE2 -0.02 -0.00 -0.08 -0.04 6.85 6.71 2bsaA1 GLY 115 H 0.17 0.69 0.22 -0.55 8.43 8.96 2bsaA1 GLY 115 HA2 0.14 0.03 0.43 -0.51 4.01 4.10 2bsaA1 GLY 115 HA3 0.15 -0.07 0.36 -0.51 4.01 3.94 2bsaA1 VAL 116 H 0.09 0.13 0.21 -0.55 8.24 8.12 2bsaA1 VAL 116 HA 0.07 0.17 0.40 -0.75 4.13 4.02 2bsaA1 VAL 116 HB 0.06 -0.09 0.19 -0.04 2.12 2.24 2bsaA1 VAL 116 HG13 0.01 0.04 -0.15 -0.04 0.97 0.82 2bsaA1 VAL 116 HG23 0.04 0.02 0.09 -0.04 0.95 1.05 2bsaA1 CYS 117 H 0.12 0.10 0.06 -0.55 8.50 8.24 2bsaA1 CYS 117 HA 0.20 0.18 0.46 -0.75 4.58 4.66 2bsaA1 CYS 117 HB2 0.14 0.08 0.13 -0.04 2.97 3.29 2bsaA1 CYS 117 HB3 0.27 -0.06 0.05 -0.04 2.97 3.19 2bsaA1 SER 118 H 0.18 0.03 -0.21 -0.55 8.46 7.91 2bsaA1 SER 118 HA 0.10 0.11 0.43 -0.75 4.49 4.37 2bsaA1 SER 118 HB2 0.14 0.29 0.17 -0.04 3.95 4.51 2bsaA1 SER 118 HB3 0.22 0.01 0.14 -0.04 3.93 4.26 2bsaA1 THR 119 H 0.13 0.40 -0.32 -0.55 8.28 7.95 2bsaA1 THR 119 HA 0.13 0.02 0.44 -0.75 4.39 4.22 2bsaA1 THR 119 HB 0.05 0.14 0.07 -0.04 4.32 4.55 2bsaA1 THR 119 HG23 -0.24 -0.01 -0.13 -0.04 1.22 0.80 2bsaA1 TYR 120 H 0.20 0.35 -0.21 -0.55 8.29 8.09 2bsaA1 TYR 120 HA 0.01 0.04 0.32 -0.75 4.56 4.18 2bsaA1 TYR 120 HB2 0.01 0.03 0.11 -0.04 3.06 3.17 2bsaA1 TYR 120 HB3 0.03 0.07 0.23 -0.04 2.98 3.26 2bsaA1 TYR 120 HD2 0.01 -0.01 -0.02 -0.04 7.15 7.10 2bsaA1 TYR 120 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.73 2bsaA1 LEU 121 H 0.05 0.47 -0.19 -0.55 8.37 8.15 2bsaA1 LEU 121 HA -0.37 0.08 0.37 -0.75 4.35 3.68 2bsaA1 LEU 121 HB2 -0.10 -0.02 0.09 -0.04 1.64 1.57 2bsaA1 LEU 121 HB3 -0.15 -0.05 -0.12 -0.04 1.64 1.28 2bsaA1 LEU 121 HG 0.00 0.08 -0.03 -0.04 1.64 1.65 2bsaA1 LEU 121 HD13 -0.47 -0.04 -0.14 -0.04 0.93 0.23 2bsaA1 LEU 121 HD23 -0.06 -0.00 -0.12 -0.04 0.89 0.66 2bsaA1 THR 122 H 0.01 0.55 -0.13 -0.55 8.28 8.17 2bsaA1 THR 122 HA -0.09 -0.01 0.25 -0.75 4.39 3.79 2bsaA1 THR 122 HB -0.08 -0.07 -0.02 -0.04 4.32 4.10 2bsaA1 THR 122 HG23 0.01 -0.02 -0.12 -0.04 1.22 1.05 2bsaA1 HIS 123 H 0.11 0.33 -0.63 -0.55 8.41 7.67 2bsaA1 HIS 123 HA -0.07 0.15 0.83 -0.75 4.63 4.80 2bsaA1 HIS 123 HB2 -0.04 0.17 0.01 -0.04 3.26 3.36 2bsaA1 HIS 123 HB3 -0.05 -0.07 0.09 -0.04 3.20 3.13 2bsaA1 HIS 123 HD2 -0.06 -0.02 -0.02 -0.04 6.97 6.83 2bsaA1 HIS 123 HE1 -0.06 -0.09 -0.08 -0.04 7.75 7.47 2bsaA1 ILE 124 H -0.12 0.37 -0.27 -0.55 8.25 7.68 2bsaA1 ILE 124 HA -0.09 -0.02 0.41 -0.75 4.18 3.72 2bsaA1 ILE 124 HB -0.38 0.16 0.16 -0.04 1.89 1.79 2bsaA1 ILE 124 HG12 -0.14 0.05 -0.11 -0.04 1.49 1.25 2bsaA1 ILE 124 HG13 -0.15 -0.06 0.06 -0.04 1.21 1.03 2bsaA1 ILE 124 HG23 -0.21 0.02 -0.17 -0.04 0.93 0.53 2bsaA1 ILE 124 HD13 -0.35 -0.02 -0.15 -0.04 0.88 0.32 2bsaA1 GLU 125 H -0.06 0.07 0.15 -0.55 8.60 8.22 2bsaA1 GLU 125 HA -0.07 0.22 0.79 -0.75 4.29 4.48 2bsaA1 GLU 125 HB2 -0.03 -0.07 0.08 -0.04 2.09 2.03 2bsaA1 GLU 125 HB3 -0.03 0.08 0.04 -0.04 1.99 2.04 2bsaA1 GLU 125 HG2 -0.02 0.08 -0.03 -0.04 2.34 2.33 2bsaA1 GLU 125 HG3 -0.01 -0.05 0.02 -0.04 2.34 2.25 2bsaA1 PRO 126 HA -0.09 -0.01 0.16 -0.51 4.44 3.99 2bsaA1 PRO 126 HB2 -0.04 -0.03 0.03 -0.04 2.28 2.20 2bsaA1 PRO 126 HB3 -0.06 0.25 -0.04 -0.04 2.02 2.14 2bsaA1 PRO 126 HG2 -0.05 0.01 0.08 -0.04 2.03 2.03 2bsaA1 PRO 126 HG3 -0.08 -0.08 -0.06 -0.04 2.03 1.76 2bsaA1 PRO 126 HD2 -0.05 0.07 0.19 -0.04 3.68 3.85 2bsaA1 PRO 126 HD3 -0.07 0.22 0.21 -0.04 3.65 3.97 2bsaA1 GLY 127 H -0.05 0.68 0.27 -0.55 8.43 8.79 2bsaA1 GLY 127 HA2 -0.02 -0.02 0.37 -0.51 4.01 3.84 2bsaA1 GLY 127 HA3 -0.02 0.12 0.71 -0.51 4.01 4.30 2bsaA1 SER 128 H -0.04 0.46 -0.20 -0.55 8.46 8.13 2bsaA1 SER 128 HA -0.00 0.03 0.49 -0.75 4.49 4.25 2bsaA1 SER 128 HB2 -0.04 -0.01 0.05 -0.04 3.95 3.91 2bsaA1 SER 128 HB3 0.02 0.04 0.02 -0.04 3.93 3.97 2bsaA1 GLU 129 H 0.01 0.10 0.20 -0.55 8.60 8.36 2bsaA1 GLU 129 HA -0.02 0.24 0.68 -0.75 4.29 4.44 2bsaA1 GLU 129 HB2 -0.01 -0.06 0.10 -0.04 2.09 2.08 2bsaA1 GLU 129 HB3 -0.05 0.02 -0.07 -0.04 1.99 1.85 2bsaA1 GLU 129 HG2 -0.02 0.03 -0.01 -0.04 2.34 2.30 2bsaA1 GLU 129 HG3 -0.02 -0.03 0.00 -0.04 2.34 2.24 2bsaA1 VAL 130 H -0.03 0.75 0.31 -0.55 8.24 8.73 2bsaA1 VAL 130 HA 0.10 0.17 0.93 -0.75 4.13 4.58 2bsaA1 VAL 130 HB 0.07 -0.02 -0.08 -0.04 2.12 2.04 2bsaA1 VAL 130 HG13 0.07 0.01 -0.19 -0.04 0.97 0.82 2bsaA1 VAL 130 HG23 0.19 0.02 -0.36 -0.04 0.95 0.75 2bsaA1 LYS 131 H 0.03 0.21 0.13 -0.55 8.42 8.23 2bsaA1 LYS 131 HA -0.10 0.25 0.68 -0.75 4.32 4.39 2bsaA1 LYS 131 HB2 -0.01 0.01 0.21 -0.04 1.87 2.04 2bsaA1 LYS 131 HB3 -0.03 0.02 -0.03 -0.04 1.79 1.71 2bsaA1 LYS 131 HG2 -0.05 0.04 -0.12 -0.04 1.46 1.29 2bsaA1 LYS 131 HG3 -0.02 -0.04 -0.05 -0.04 1.46 1.31 2bsaA1 LYS 131 HD2 -0.03 0.06 -0.03 -0.04 1.69 1.65 2bsaA1 LYS 131 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 2bsaA1 LYS 131 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 2bsaA1 LYS 131 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.84 2bsaA1 ILE 132 H -0.11 0.85 0.36 -0.55 8.25 8.80 2bsaA1 ILE 132 HA -0.07 0.33 1.05 -0.75 4.18 4.73 2bsaA1 ILE 132 HB 0.03 0.00 0.02 -0.04 1.89 1.90 2bsaA1 ILE 132 HG12 -0.36 0.01 -0.20 -0.04 1.49 0.90 2bsaA1 ILE 132 HG13 -0.20 -0.01 -0.47 -0.04 1.21 0.49 2bsaA1 ILE 132 HG23 -0.09 -0.01 -0.19 -0.04 0.93 0.60 2bsaA1 ILE 132 HD13 -0.29 -0.01 -0.20 -0.04 0.88 0.34 2bsaA1 THR 133 H -0.01 0.53 0.29 -0.55 8.28 8.54 2bsaA1 THR 133 HA 0.12 0.19 0.79 -0.75 4.39 4.74 2bsaA1 THR 133 HB 0.06 0.09 -0.05 -0.04 4.32 4.38 2bsaA1 THR 133 HG23 0.04 0.02 -0.49 -0.04 1.22 0.76 2bsaA1 GLY 134 H 0.10 0.71 0.31 -0.55 8.43 9.02 2bsaA1 GLY 134 HA2 0.04 0.06 0.27 -0.51 4.01 3.86 2bsaA1 GLY 134 HA3 0.02 0.14 1.04 -0.51 4.01 4.70 2bsaA1 PRO 135 HA 0.01 0.21 0.62 -0.51 4.44 4.76 2bsaA1 PRO 135 HB2 0.04 0.04 0.15 -0.04 2.28 2.47 2bsaA1 PRO 135 HB3 0.04 0.00 0.10 -0.04 2.02 2.12 2bsaA1 PRO 135 HG2 0.04 0.16 -0.11 -0.04 2.03 2.09 2bsaA1 PRO 135 HG3 0.10 0.17 0.21 -0.04 2.03 2.47 2bsaA1 PRO 135 HD2 0.05 -0.07 0.31 -0.04 3.68 3.92 2bsaA1 PRO 135 HD3 0.08 0.19 0.20 -0.04 3.65 4.08 2bsaA1 VAL 136 H 0.01 0.65 0.44 -0.55 8.24 8.79 2bsaA1 VAL 136 HA 0.02 0.20 0.98 -0.75 4.13 4.57 2bsaA1 VAL 136 HB 0.01 -0.02 0.08 -0.04 2.12 2.14 2bsaA1 VAL 136 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 2bsaA1 VAL 136 HG23 -0.00 0.01 -0.16 -0.04 0.95 0.76 2bsaA1 GLY 137 H 0.02 0.13 0.10 -0.55 8.43 8.13 2bsaA1 GLY 137 HA2 0.03 -0.06 0.44 -0.51 4.01 3.90 2bsaA1 GLY 137 HA3 0.03 0.19 0.83 -0.51 4.01 4.55 2bsaA1 LYS 138 H 0.04 0.08 0.19 -0.55 8.42 8.17 2bsaA1 LYS 138 HA 0.05 0.25 0.72 -0.75 4.32 4.59 2bsaA1 LYS 138 HB2 0.03 -0.02 0.03 -0.04 1.87 1.87 2bsaA1 LYS 138 HB3 0.04 0.08 0.15 -0.04 1.79 2.01 2bsaA1 LYS 138 HG2 0.02 0.15 -0.13 -0.04 1.46 1.46 2bsaA1 LYS 138 HG3 0.02 -0.18 -0.36 -0.04 1.46 0.90 2bsaA1 LYS 138 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.58 2bsaA1 LYS 138 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 2bsaA1 LYS 138 HE2 0.01 0.11 -0.10 -0.04 2.99 2.96 2bsaA1 LYS 138 HE3 0.01 -0.07 -0.09 -0.04 2.99 2.79 2bsaA1 GLU 139 H 0.07 -0.04 0.11 -0.55 8.60 8.19 2bsaA1 GLU 139 HA 0.10 0.26 0.71 -0.75 4.29 4.60 2bsaA1 GLU 139 HB2 0.05 -0.00 0.13 -0.04 2.09 2.22 2bsaA1 GLU 139 HB3 0.07 -0.08 0.14 -0.04 1.99 2.07 2bsaA1 GLU 139 HG2 0.06 0.09 0.09 -0.04 2.34 2.53 2bsaA1 GLU 139 HG3 0.11 0.01 -0.23 -0.04 2.34 2.18 2bsaA1 MET 140 H 0.13 0.04 -0.24 -0.55 8.47 7.86 2bsaA1 MET 140 HA 0.29 0.25 0.80 -0.75 4.52 5.11 2bsaA1 MET 140 HB2 0.14 0.22 0.10 -0.04 2.15 2.57 2bsaA1 MET 140 HB3 0.28 -0.03 0.13 -0.04 2.03 2.37 2bsaA1 MET 140 HG2 0.12 -0.16 -0.33 -0.04 2.63 2.22 2bsaA1 MET 140 HG3 0.10 -0.01 -0.06 -0.04 2.56 2.55 2bsaA1 MET 140 HE3 0.19 -0.02 -0.13 -0.04 2.10 2.09 2bsaA1 LEU 141 H 0.18 0.16 -0.36 -0.55 8.37 7.81 2bsaA1 LEU 141 HA 0.03 0.22 0.59 -0.75 4.35 4.44 2bsaA1 LEU 141 HB2 0.08 0.05 -0.05 -0.04 1.64 1.68 2bsaA1 LEU 141 HB3 0.00 0.06 -0.04 -0.04 1.64 1.62 2bsaA1 LEU 141 HG 0.08 -0.18 -0.22 -0.04 1.64 1.27 2bsaA1 LEU 141 HD13 0.03 0.01 0.01 -0.04 0.93 0.94 2bsaA1 LEU 141 HD23 0.04 0.04 -0.16 -0.04 0.89 0.76 2bsaA1 LEU 142 H -0.14 0.11 0.10 -0.55 8.37 7.89 2bsaA1 LEU 142 HA -0.38 0.14 0.51 -0.75 4.35 3.86 2bsaA1 LEU 142 HB2 -0.52 -0.08 0.01 -0.04 1.64 1.01 2bsaA1 LEU 142 HB3 -0.30 -0.05 0.01 -0.04 1.64 1.26 2bsaA1 LEU 142 HG -0.30 0.24 -0.11 -0.04 1.64 1.42 2bsaA1 LEU 142 HD13 -0.80 -0.01 -0.07 -0.04 0.93 0.00 2bsaA1 LEU 142 HD23 -0.30 -0.04 -0.06 -0.04 0.89 0.45 2bsaA1 PRO 143 HA -0.10 0.02 0.42 -0.51 4.44 4.27 2bsaA1 PRO 143 HB2 -0.11 0.07 0.02 -0.04 2.28 2.22 2bsaA1 PRO 143 HB3 -0.18 -0.01 0.12 -0.04 2.02 1.91 2bsaA1 PRO 143 HG2 -0.93 0.08 0.06 -0.04 2.03 1.20 2bsaA1 PRO 143 HG3 -1.23 0.12 0.07 -0.04 2.03 0.95 2bsaA1 PRO 143 HD2 -0.24 0.09 0.11 -0.04 3.68 3.60 2bsaA1 PRO 143 HD3 -0.24 0.16 0.20 -0.04 3.65 3.73 2bsaA1 ASP 144 H -0.02 0.10 0.16 -0.55 8.40 8.09 2bsaA1 ASP 144 HA -0.09 0.15 0.48 -0.75 4.63 4.41 2bsaA1 ASP 144 HB2 0.02 -0.05 0.07 -0.04 2.71 2.71 2bsaA1 ASP 144 HB3 0.02 0.03 0.06 -0.04 2.70 2.77 2bsaA1 ASP 145 H 0.05 -0.02 -0.17 -0.55 8.40 7.72 2bsaA1 ASP 145 HA 0.09 0.13 0.45 -0.75 4.63 4.54 2bsaA1 ASP 145 HB2 0.07 0.02 0.10 -0.04 2.71 2.86 2bsaA1 ASP 145 HB3 0.08 0.04 0.13 -0.04 2.70 2.91 2bsaA1 PRO 146 HA -0.00 0.13 0.40 -0.51 4.44 4.45 2bsaA1 PRO 146 HB2 -0.21 0.17 -0.04 -0.04 2.28 2.16 2bsaA1 PRO 146 HB3 -0.23 0.02 -0.01 -0.04 2.02 1.76 2bsaA1 PRO 146 HG2 -0.04 -0.03 0.00 -0.04 2.03 1.92 2bsaA1 PRO 146 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 2bsaA1 PRO 146 HD2 0.05 -0.04 0.25 -0.04 3.68 3.90 2bsaA1 PRO 146 HD3 0.11 0.41 0.34 -0.04 3.65 4.47 2bsaA1 GLU 147 H 0.01 0.01 -0.41 -0.55 8.60 7.67 2bsaA1 GLU 147 HA -0.16 0.17 0.63 -0.75 4.29 4.18 2bsaA1 GLU 147 HB2 0.01 -0.03 -0.05 -0.04 2.09 1.98 2bsaA1 GLU 147 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 2bsaA1 GLU 147 HG2 -0.03 -0.04 -0.06 -0.04 2.34 2.17 2bsaA1 GLU 147 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.24 2bsaA1 ALA 148 H 0.11 0.22 -0.28 -0.55 8.40 7.91 2bsaA1 ALA 148 HA 0.15 0.01 0.39 -0.75 4.34 4.13 2bsaA1 ALA 148 HB3 0.18 0.04 0.10 -0.04 1.41 1.69 2bsaA1 ASN 149 H 0.23 0.27 0.14 -0.55 8.53 8.63 2bsaA1 ASN 149 HA 0.33 0.16 0.93 -0.75 4.76 5.42 2bsaA1 ASN 149 HB2 0.23 -0.07 0.12 -0.04 2.88 3.12 2bsaA1 ASN 149 HB3 0.32 -0.00 0.04 -0.04 2.79 3.11 2bsaA1 ASN 149 HD21 0.13 -0.01 0.01 -0.04 7.03 7.12 2bsaA1 ASN 149 HD22 0.17 0.02 0.02 -0.04 7.74 7.91 2bsaA1 VAL 150 H 0.25 0.65 0.35 -0.55 8.24 8.94 2bsaA1 VAL 150 HA 0.24 0.35 1.18 -0.75 4.13 5.14 2bsaA1 VAL 150 HB 0.01 -0.08 0.08 -0.04 2.12 2.09 2bsaA1 VAL 150 HG13 -0.02 -0.02 -0.23 -0.04 0.97 0.65 2bsaA1 VAL 150 HG23 0.04 0.03 -0.31 -0.04 0.95 0.67 2bsaA1 ILE 151 H 0.21 0.73 0.39 -0.55 8.25 9.02 2bsaA1 ILE 151 HA 0.14 0.12 0.92 -0.75 4.18 4.60 2bsaA1 ILE 151 HB 0.10 -0.03 0.20 -0.04 1.89 2.13 2bsaA1 ILE 151 HG12 0.24 -0.00 -0.05 -0.04 1.49 1.63 2bsaA1 ILE 151 HG13 0.23 0.04 -0.14 -0.04 1.21 1.30 2bsaA1 ILE 151 HG23 -0.08 -0.02 -0.09 -0.04 0.93 0.70 2bsaA1 ILE 151 HD13 0.18 -0.01 -0.08 -0.04 0.88 0.93 2bsaA1 MET 152 H 0.06 0.81 0.39 -0.55 8.47 9.19 2bsaA1 MET 152 HA 0.12 0.23 1.06 -0.75 4.52 5.16 2bsaA1 MET 152 HB2 0.12 -0.06 0.13 -0.04 2.15 2.30 2bsaA1 MET 152 HB3 0.08 -0.05 -0.03 -0.04 2.03 1.98 2bsaA1 MET 152 HG2 0.11 0.04 -0.19 -0.04 2.63 2.55 2bsaA1 MET 152 HG3 0.12 0.03 -0.56 -0.04 2.56 2.11 2bsaA1 MET 152 HE3 -0.02 0.03 -0.16 -0.04 2.10 1.91 2bsaA1 LEU 153 H 0.02 0.86 0.37 -0.55 8.37 9.07 2bsaA1 LEU 153 HA 0.02 0.21 1.04 -0.75 4.35 4.86 2bsaA1 LEU 153 HB2 -0.02 -0.04 0.22 -0.04 1.64 1.76 2bsaA1 LEU 153 HB3 0.01 -0.11 0.03 -0.04 1.64 1.54 2bsaA1 LEU 153 HG -0.07 0.08 -0.17 -0.04 1.64 1.44 2bsaA1 LEU 153 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 2bsaA1 LEU 153 HD23 -0.14 0.03 -0.14 -0.04 0.89 0.59 2bsaA1 ALA 154 H 0.12 0.68 0.40 -0.55 8.40 9.05 2bsaA1 ALA 154 HA 0.09 0.28 1.05 -0.75 4.34 5.00 2bsaA1 ALA 154 HB3 -0.00 -0.01 -0.26 -0.04 1.41 1.10 2bsaA1 THR 155 H 0.14 0.46 0.42 -0.55 8.28 8.76 2bsaA1 THR 155 HA 0.25 0.27 1.15 -0.75 4.39 5.31 2bsaA1 THR 155 HB 0.11 0.06 0.18 -0.04 4.32 4.63 2bsaA1 THR 155 HG23 0.12 -0.01 -0.04 -0.04 1.22 1.24 2bsaA1 GLY 156 H 0.16 0.55 0.36 -0.55 8.43 8.96 2bsaA1 GLY 156 HA2 0.15 0.13 0.45 -0.51 4.01 4.22 2bsaA1 GLY 156 HA3 0.12 -0.03 0.49 -0.51 4.01 4.08 2bsaA1 THR 157 H 0.11 0.15 0.26 -0.55 8.28 8.25 2bsaA1 THR 157 HA 0.13 0.11 0.46 -0.75 4.39 4.33 2bsaA1 THR 157 HB 0.09 0.15 0.25 -0.04 4.32 4.77 2bsaA1 THR 157 HG23 0.09 -0.03 0.02 -0.04 1.22 1.26 2bsaA1 GLY 158 H 0.12 0.49 -0.39 -0.55 8.43 8.10 2bsaA1 GLY 158 HA2 0.02 0.06 0.39 -0.51 4.01 3.97 2bsaA1 GLY 158 HA3 0.06 0.16 0.15 -0.51 4.01 3.86 2bsaA1 ILE 159 H 0.05 0.31 -0.59 -0.55 8.25 7.47 2bsaA1 ILE 159 HA -0.25 0.05 0.31 -0.75 4.18 3.54 2bsaA1 ILE 159 HB -0.55 0.04 -0.01 -0.04 1.89 1.33 2bsaA1 ILE 159 HG12 -0.20 0.07 -0.12 -0.04 1.49 1.19 2bsaA1 ILE 159 HG13 -0.27 -0.07 -0.09 -0.04 1.21 0.74 2bsaA1 ILE 159 HG23 0.16 -0.02 -0.16 -0.04 0.93 0.87 2bsaA1 ILE 159 HD13 -0.91 -0.00 -0.09 -0.04 0.88 -0.16 2bsaA1 ALA 160 H -0.03 0.45 -0.36 -0.55 8.40 7.92 2bsaA1 ALA 160 HA -0.15 -0.04 0.26 -0.75 4.34 3.65 2bsaA1 ALA 160 HB3 -0.04 0.03 -0.01 -0.04 1.41 1.35 2bsaA1 PRO 161 HA -0.44 0.11 0.51 -0.51 4.44 4.11 2bsaA1 PRO 161 HB2 -0.41 0.08 -0.02 -0.04 2.28 1.88 2bsaA1 PRO 161 HB3 -0.18 0.07 0.10 -0.04 2.02 1.96 2bsaA1 PRO 161 HG2 -0.15 0.04 -0.03 -0.04 2.03 1.85 2bsaA1 PRO 161 HG3 -0.06 0.02 0.03 -0.04 2.03 1.98 2bsaA1 PRO 161 HD2 -0.11 0.17 -0.22 -0.04 3.68 3.48 2bsaA1 PRO 161 HD3 -0.10 0.05 0.06 -0.04 3.65 3.63 2bsaA1 MET 162 H -0.32 0.24 -0.45 -0.55 8.47 7.40 2bsaA1 MET 162 HA -0.37 0.06 0.33 -0.75 4.52 3.79 2bsaA1 MET 162 HB2 -0.22 0.12 0.02 -0.04 2.15 2.02 2bsaA1 MET 162 HB3 -0.08 -0.03 -0.04 -0.04 2.03 1.85 2bsaA1 MET 162 HG2 -0.14 0.16 0.01 -0.04 2.63 2.62 2bsaA1 MET 162 HG3 -0.08 -0.07 -0.14 -0.04 2.56 2.23 2bsaA1 MET 162 HE3 0.07 -0.02 -0.27 -0.04 2.10 1.84 2bsaA1 ARG 163 H -0.43 0.57 -0.16 -0.55 8.46 7.89 2bsaA1 ARG 163 HA -0.59 -0.02 0.36 -0.75 4.34 3.33 2bsaA1 ARG 163 HB2 -0.86 -0.06 -0.01 -0.04 1.90 0.93 2bsaA1 ARG 163 HB3 -0.70 0.23 0.10 -0.04 1.80 1.40 2bsaA1 ARG 163 HG2 -1.67 0.04 -0.19 -0.04 1.67 -0.18 2bsaA1 ARG 163 HG3 -3.18 -0.09 -0.02 -0.04 1.67 -1.66 2bsaA1 ARG 163 HD2 -2.30 -0.08 -0.09 -0.04 3.22 0.71 2bsaA1 ARG 163 HD3 -0.94 0.12 -0.04 -0.04 3.22 2.33 2bsaA1 THR 164 H -0.50 0.40 -0.35 -0.55 8.28 7.27 2bsaA1 THR 164 HA -0.26 -0.07 0.12 -0.75 4.39 3.43 2bsaA1 THR 164 HB -0.15 -0.10 -0.19 -0.04 4.32 3.84 2bsaA1 THR 164 HG23 -0.26 0.03 -0.35 -0.04 1.22 0.60 2bsaA1 TYR 165 H -0.55 0.42 -0.27 -0.55 8.29 7.34 2bsaA1 TYR 165 HA -0.22 0.04 0.39 -0.75 4.56 4.03 2bsaA1 TYR 165 HB2 -0.24 0.04 0.05 -0.04 3.06 2.87 2bsaA1 TYR 165 HB3 -0.32 0.03 -0.06 -0.04 2.98 2.58 2bsaA1 TYR 165 HD2 -0.33 -0.08 -0.13 -0.04 7.15 6.57 2bsaA1 TYR 165 HE2 -0.37 -0.01 -0.28 -0.04 6.85 6.15 2bsaA1 LEU 166 H -0.01 0.69 -0.04 -0.55 8.37 8.46 2bsaA1 LEU 166 HA -0.07 0.08 0.35 -0.75 4.35 3.95 2bsaA1 LEU 166 HB2 0.28 0.02 0.07 -0.04 1.64 1.97 2bsaA1 LEU 166 HB3 0.17 -0.04 -0.06 -0.04 1.64 1.67 2bsaA1 LEU 166 HG 0.03 0.09 0.00 -0.04 1.64 1.72 2bsaA1 LEU 166 HD13 0.05 -0.03 -0.13 -0.04 0.93 0.77 2bsaA1 LEU 166 HD23 -0.10 0.00 -0.09 -0.04 0.89 0.66 2bsaA1 TRP 167 H 0.41 0.65 -0.21 -0.55 7.97 8.27 2bsaA1 TRP 167 HA -0.05 -0.00 0.44 -0.75 4.62 4.26 2bsaA1 TRP 167 HB2 -0.10 0.19 0.11 -0.04 3.23 3.40 2bsaA1 TRP 167 HB3 -0.04 -0.08 -0.06 -0.04 3.23 3.01 2bsaA1 TRP 167 HD1 -0.03 -0.04 -0.03 -0.04 7.22 7.07 2bsaA1 TRP 167 HE1 -0.08 -0.03 -0.03 -0.04 10.20 10.01 2bsaA1 TRP 167 HE3 -0.13 -0.14 -0.19 -0.04 7.59 7.10 2bsaA1 TRP 167 HZ2 -0.12 -0.06 -0.05 -0.04 7.44 7.17 2bsaA1 TRP 167 HZ3 -0.13 0.01 -0.14 -0.04 7.13 6.83 2bsaA1 TRP 167 HH2 -0.06 -0.04 -0.12 -0.04 7.19 6.93 2bsaA1 ARG 168 H 0.11 0.41 -0.21 -0.55 8.46 8.21 2bsaA1 ARG 168 HA 0.09 -0.06 0.36 -0.75 4.34 3.97 2bsaA1 ARG 168 HB2 -0.01 -0.14 0.16 -0.04 1.90 1.87 2bsaA1 ARG 168 HB3 -0.04 0.18 0.16 -0.04 1.80 2.06 2bsaA1 ARG 168 HG2 0.04 0.12 -0.19 -0.04 1.67 1.60 2bsaA1 ARG 168 HG3 0.02 -0.06 0.05 -0.04 1.67 1.64 2bsaA1 ARG 168 HD2 -0.17 -0.18 0.04 -0.04 3.22 2.87 2bsaA1 ARG 168 HD3 -0.26 0.03 -0.01 -0.04 3.22 2.94 2bsaA1 MET 169 H -0.14 0.35 -0.34 -0.55 8.47 7.79 2bsaA1 MET 169 HA -0.21 0.07 0.48 -0.75 4.52 4.11 2bsaA1 MET 169 HB2 -0.88 -0.00 0.10 -0.04 2.15 1.32 2bsaA1 MET 169 HB3 -1.67 -0.01 -0.07 -0.04 2.03 0.24 2bsaA1 MET 169 HG2 -0.88 -0.02 -0.06 -0.04 2.63 1.62 2bsaA1 MET 169 HG3 -0.30 0.10 -0.01 -0.04 2.56 2.31 2bsaA1 MET 169 HE3 -1.39 0.00 -0.14 -0.04 2.10 0.54 2bsaA1 PHE 170 H -0.17 0.48 -0.04 -0.55 8.34 8.06 2bsaA1 PHE 170 HA -0.27 0.30 1.04 -0.75 4.62 4.93 2bsaA1 PHE 170 HB2 -0.26 0.02 0.02 -0.04 3.15 2.88 2bsaA1 PHE 170 HB3 -0.20 -0.07 0.06 -0.04 3.06 2.81 2bsaA1 PHE 170 HD2 -0.88 0.01 -0.06 -0.04 7.28 6.31 2bsaA1 PHE 170 HE2 -0.21 0.00 -0.12 -0.04 7.38 7.01 2bsaA1 PHE 170 HZ 0.26 0.18 -0.20 -0.04 7.32 7.52 2bsaA1 LYS 171 H -0.04 0.64 0.12 -0.55 8.42 8.58 2bsaA1 LYS 171 HA -0.13 0.03 0.59 -0.75 4.32 4.06 2bsaA1 LYS 171 HB2 -0.30 -0.02 0.16 -0.04 1.87 1.68 2bsaA1 LYS 171 HB3 -0.02 0.10 0.15 -0.04 1.79 1.97 2bsaA1 LYS 171 HG2 -0.05 -0.28 -0.15 -0.04 1.46 0.95 2bsaA1 LYS 171 HG3 -0.18 0.02 0.06 -0.04 1.46 1.32 2bsaA1 LYS 171 HD2 -0.11 0.00 -0.01 -0.04 1.69 1.53 2bsaA1 LYS 171 HD3 0.07 -0.00 -0.08 -0.04 1.68 1.63 2bsaA1 LYS 171 HE2 0.02 -0.04 -0.07 -0.04 2.99 2.86 2bsaA1 LYS 171 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2bsaA1 ASP 172 H -0.02 0.14 0.19 -0.55 8.40 8.17 2bsaA1 ASP 172 HA 0.04 0.17 0.34 -0.75 4.63 4.43 2bsaA1 ASP 172 HB2 -0.01 -0.09 0.16 -0.04 2.71 2.72 2bsaA1 ASP 172 HB3 0.01 0.03 -0.01 -0.04 2.70 2.69 2bsaA1 ALA 173 H -0.01 0.07 -0.12 -0.55 8.40 7.78 2bsaA1 ALA 173 HA -0.01 0.09 0.34 -0.75 4.34 4.01 2bsaA1 ALA 173 HB3 -0.00 0.02 -0.01 -0.04 1.41 1.38 2bsaA1 GLU 174 H 0.01 0.11 -0.46 -0.55 8.60 7.71 2bsaA1 GLU 174 HA 0.03 -0.00 0.47 -0.75 4.29 4.04 2bsaA1 GLU 174 HB2 0.04 0.22 0.12 -0.04 2.09 2.44 2bsaA1 GLU 174 HB3 0.09 0.11 0.02 -0.04 1.99 2.17 2bsaA1 GLU 174 HG2 0.09 -0.13 -0.10 -0.04 2.34 2.16 2bsaA1 GLU 174 HG3 0.14 0.07 -0.36 -0.04 2.34 2.14 2bsaA1 ARG 175 H 0.02 0.55 -0.05 -0.55 8.46 8.43 2bsaA1 ARG 175 HA 0.03 0.19 0.40 -0.75 4.34 4.21 2bsaA1 ARG 175 HB2 0.04 0.01 0.09 -0.04 1.90 1.99 2bsaA1 ARG 175 HB3 0.03 -0.04 0.02 -0.04 1.80 1.77 2bsaA1 ARG 175 HG2 -0.01 0.10 0.04 -0.04 1.67 1.76 2bsaA1 ARG 175 HG3 0.01 0.05 -0.13 -0.04 1.67 1.56 2bsaA1 ARG 175 HD2 0.08 0.03 -0.16 -0.04 3.22 3.12 2bsaA1 ARG 175 HD3 0.11 -0.13 -0.17 -0.04 3.22 2.99 2bsaA1 ALA 176 H 0.01 0.36 -0.35 -0.55 8.40 7.87 2bsaA1 ALA 176 HA 0.00 0.04 0.37 -0.75 4.34 3.99 2bsaA1 ALA 176 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 2bsaA1 ALA 177 H -0.03 0.29 -0.36 -0.55 8.40 7.76 2bsaA1 ALA 177 HA -0.07 0.07 0.69 -0.75 4.34 4.27 2bsaA1 ALA 177 HB3 -0.25 -0.03 0.12 -0.04 1.41 1.21 2bsaA1 ASN 178 H 0.03 0.46 -0.26 -0.55 8.53 8.21 2bsaA1 ASN 178 HA 0.07 0.11 0.95 -0.75 4.76 5.13 2bsaA1 ASN 178 HB2 0.13 0.20 0.21 -0.04 2.88 3.37 2bsaA1 ASN 178 HB3 0.13 -0.13 0.12 -0.04 2.79 2.87 2bsaA1 ASN 178 HD21 0.20 -0.22 0.01 -0.04 7.03 6.97 2bsaA1 ASN 178 HD22 0.14 0.19 -0.03 -0.04 7.74 8.00 2bsaA1 PRO 179 HA 0.02 0.15 0.35 -0.51 4.44 4.45 2bsaA1 PRO 179 HB2 0.02 -0.02 -0.02 -0.04 2.28 2.21 2bsaA1 PRO 179 HB3 0.01 0.05 0.07 -0.04 2.02 2.11 2bsaA1 PRO 179 HG2 0.03 -0.07 0.04 -0.04 2.03 1.99 2bsaA1 PRO 179 HG3 0.01 0.02 0.03 -0.04 2.03 2.05 2bsaA1 PRO 179 HD2 0.03 0.16 0.12 -0.04 3.68 3.95 2bsaA1 PRO 179 HD3 0.01 0.22 -0.23 -0.04 3.65 3.61 2bsaA1 GLU 180 H 0.05 0.08 -0.32 -0.55 8.60 7.86 2bsaA1 GLU 180 HA 0.04 0.07 0.45 -0.75 4.29 4.10 2bsaA1 GLU 180 HB2 0.05 -0.02 0.10 -0.04 2.09 2.17 2bsaA1 GLU 180 HB3 0.04 -0.04 0.06 -0.04 1.99 2.00 2bsaA1 GLU 180 HG2 0.11 0.10 -0.46 -0.04 2.34 2.05 2bsaA1 GLU 180 HG3 0.04 -0.04 -0.06 -0.04 2.34 2.24 2bsaA1 TYR 181 H 0.13 0.52 -0.45 -0.55 8.29 7.94 2bsaA1 TYR 181 HA 0.01 0.17 0.94 -0.75 4.56 4.92 2bsaA1 TYR 181 HB2 -0.00 -0.07 -0.14 -0.04 3.06 2.81 2bsaA1 TYR 181 HB3 -0.00 0.01 0.16 -0.04 2.98 3.10 2bsaA1 TYR 181 HD2 -0.02 0.15 -0.04 -0.04 7.15 7.19 2bsaA1 TYR 181 HE2 -0.09 0.01 -0.37 -0.04 6.85 6.36 2bsaA1 GLN 182 H -0.11 0.18 -0.08 -0.55 8.47 7.91 2bsaA1 GLN 182 HA -0.10 0.19 0.85 -0.75 4.36 4.54 2bsaA1 GLN 182 HB2 -0.07 -0.07 0.17 -0.04 2.15 2.15 2bsaA1 GLN 182 HB3 -0.05 0.00 0.06 -0.04 2.02 1.99 2bsaA1 GLN 182 HG2 -0.01 0.11 -0.12 -0.04 2.40 2.34 2bsaA1 GLN 182 HG3 -0.01 -0.09 0.01 -0.04 2.39 2.26 2bsaA1 GLN 182 HE21 0.02 0.20 0.00 -0.04 6.97 7.15 2bsaA1 GLN 182 HE22 0.02 0.15 -0.23 -0.04 7.69 7.59 2bsaA1 PHE 183 H -0.30 0.27 0.02 -0.55 8.34 7.77 2bsaA1 PHE 183 HA -0.47 0.03 0.47 -0.75 4.62 3.90 2bsaA1 PHE 183 HB2 -0.70 -0.01 0.09 -0.04 3.15 2.49 2bsaA1 PHE 183 HB3 -0.56 0.11 0.12 -0.04 3.06 2.70 2bsaA1 PHE 183 HD2 -0.37 0.01 -0.11 -0.04 7.28 6.77 2bsaA1 PHE 183 HE2 0.10 0.12 -0.24 -0.04 7.38 7.32 2bsaA1 PHE 183 HZ 0.06 -0.02 -0.35 -0.04 7.32 6.98 2bsaA1 LYS 184 H -0.76 0.52 0.35 -0.55 8.42 7.98 2bsaA1 LYS 184 HA -0.23 0.13 0.76 -0.75 4.32 4.23 2bsaA1 LYS 184 HB2 -0.11 -0.08 0.20 -0.04 1.87 1.83 2bsaA1 LYS 184 HB3 -0.12 0.05 -0.08 -0.04 1.79 1.59 2bsaA1 LYS 184 HG2 -0.22 0.10 -0.02 -0.04 1.46 1.28 2bsaA1 LYS 184 HG3 -0.17 -0.05 -0.10 -0.04 1.46 1.10 2bsaA1 LYS 184 HD2 -0.08 -0.09 -0.04 -0.04 1.69 1.45 2bsaA1 LYS 184 HD3 -0.07 -0.06 -0.00 -0.04 1.68 1.51 2bsaA1 LYS 184 HE2 -0.05 -0.10 -0.01 -0.04 2.99 2.78 2bsaA1 LYS 184 HE3 -0.07 0.05 -0.07 -0.04 2.99 2.85 2bsaA1 GLY 185 H -2.06 0.04 0.10 -0.55 8.43 5.97 2bsaA1 GLY 185 HA2 -0.19 0.09 0.67 -0.51 4.01 4.08 2bsaA1 GLY 185 HA3 -0.38 0.29 0.24 -0.51 4.01 3.64 2bsaA1 PHE 186 H 0.30 0.21 0.18 -0.55 8.34 8.47 2bsaA1 PHE 186 HA 0.27 0.32 1.01 -0.75 4.62 5.47 2bsaA1 PHE 186 HB2 0.08 0.09 -0.06 -0.04 3.15 3.22 2bsaA1 PHE 186 HB3 0.14 -0.11 0.09 -0.04 3.06 3.14 2bsaA1 PHE 186 HD2 0.13 0.04 -0.21 -0.04 7.28 7.20 2bsaA1 PHE 186 HE2 0.02 -0.03 -0.26 -0.04 7.38 7.07 2bsaA1 PHE 186 HZ -0.59 -0.09 -0.16 -0.04 7.32 6.44 2bsaA1 SER 187 H -0.00 0.82 0.28 -0.55 8.46 9.01 2bsaA1 SER 187 HA 0.03 0.24 1.09 -0.75 4.49 5.10 2bsaA1 SER 187 HB2 0.43 0.07 0.13 -0.04 3.95 4.55 2bsaA1 SER 187 HB3 0.23 -0.08 -0.00 -0.04 3.93 4.04 2bsaA1 TRP 188 H 0.13 0.59 0.34 -0.55 7.97 8.48 2bsaA1 TRP 188 HA -0.34 0.23 1.06 -0.75 4.62 4.81 2bsaA1 TRP 188 HB2 -0.32 0.04 -0.20 -0.04 3.23 2.72 2bsaA1 TRP 188 HB3 -0.04 -0.07 0.12 -0.04 3.23 3.20 2bsaA1 TRP 188 HD1 -0.16 0.23 -0.23 -0.04 7.22 7.02 2bsaA1 TRP 188 HE1 -0.15 -0.05 -0.26 -0.04 10.20 9.70 2bsaA1 TRP 188 HE3 0.26 0.04 -0.13 -0.04 7.59 7.71 2bsaA1 TRP 188 HZ2 -0.61 -0.03 -0.12 -0.04 7.44 6.65 2bsaA1 TRP 188 HZ3 0.11 -0.01 -0.23 -0.04 7.13 6.96 2bsaA1 TRP 188 HH2 -0.06 -0.04 -0.06 -0.04 7.19 6.99 2bsaA1 LEU 189 H 0.15 0.68 0.34 -0.55 8.37 9.00 2bsaA1 LEU 189 HA 0.13 0.30 1.12 -0.75 4.35 5.14 2bsaA1 LEU 189 HB2 0.36 0.02 0.01 -0.04 1.64 1.98 2bsaA1 LEU 189 HB3 0.34 0.02 0.18 -0.04 1.64 2.14 2bsaA1 LEU 189 HG 0.23 -0.07 -0.41 -0.04 1.64 1.34 2bsaA1 LEU 189 HD13 0.02 0.04 -0.12 -0.04 0.93 0.82 2bsaA1 LEU 189 HD23 0.20 -0.01 -0.11 -0.04 0.89 0.92 2bsaA1 VAL 190 H 0.02 0.76 0.40 -0.55 8.24 8.86 2bsaA1 VAL 190 HA 0.11 0.25 0.89 -0.75 4.13 4.62 2bsaA1 VAL 190 HB -0.06 -0.07 0.21 -0.04 2.12 2.15 2bsaA1 VAL 190 HG13 0.05 -0.03 -0.17 -0.04 0.97 0.78 2bsaA1 VAL 190 HG23 -0.47 0.02 -0.19 -0.04 0.95 0.27 2bsaA1 PHE 191 H 0.34 0.74 0.29 -0.55 8.34 9.17 2bsaA1 PHE 191 HA 0.12 0.26 0.98 -0.75 4.62 5.24 2bsaA1 PHE 191 HB2 0.22 0.03 -0.15 -0.04 3.15 3.21 2bsaA1 PHE 191 HB3 0.37 -0.01 0.08 -0.04 3.06 3.45 2bsaA1 PHE 191 HD2 0.21 0.08 -0.07 -0.04 7.28 7.45 2bsaA1 PHE 191 HE2 0.11 0.08 -0.08 -0.04 7.38 7.45 2bsaA1 PHE 191 HZ 0.08 -0.03 0.02 -0.04 7.32 7.34 2bsaA1 GLY 192 H 0.34 0.69 0.50 -0.55 8.43 9.42 2bsaA1 GLY 192 HA2 0.02 0.29 1.17 -0.51 4.01 4.98 2bsaA1 GLY 192 HA3 0.10 -0.15 0.48 -0.51 4.01 3.93 2bsaA1 VAL 193 H -0.13 0.62 0.40 -0.55 8.24 8.57 2bsaA1 VAL 193 HA -0.08 0.06 0.77 -0.75 4.13 4.12 2bsaA1 VAL 193 HB -0.19 -0.01 0.08 -0.04 2.12 1.96 2bsaA1 VAL 193 HG13 -0.57 0.00 -0.10 -0.04 0.97 0.26 2bsaA1 VAL 193 HG23 -0.39 -0.00 -0.26 -0.04 0.95 0.25 2bsaA1 PRO 194 HA -0.03 -0.01 0.71 -0.51 4.44 4.61 2bsaA1 PRO 194 HB2 -0.01 0.09 0.05 -0.04 2.28 2.37 2bsaA1 PRO 194 HB3 0.03 0.03 0.14 -0.04 2.02 2.17 2bsaA1 PRO 194 HG2 -0.03 -0.01 0.17 -0.04 2.03 2.12 2bsaA1 PRO 194 HG3 0.00 0.10 0.13 -0.04 2.03 2.22 2bsaA1 PRO 194 HD2 -0.05 0.15 0.30 -0.04 3.68 4.04 2bsaA1 PRO 194 HD3 0.00 0.11 0.21 -0.04 3.65 3.93 2bsaA1 THR 195 H -0.09 0.20 -0.01 -0.55 8.28 7.83 2bsaA1 THR 195 HA -0.07 0.19 0.75 -0.75 4.39 4.50 2bsaA1 THR 195 HB -0.05 0.08 0.11 -0.04 4.32 4.42 2bsaA1 THR 195 HG23 -0.03 0.04 -0.23 -0.04 1.22 0.97 2bsaA1 THR 196 H -0.07 0.24 0.11 -0.55 8.28 8.01 2bsaA1 THR 196 HA -0.18 0.07 0.41 -0.75 4.39 3.93 2bsaA1 THR 196 HB -0.05 0.06 0.12 -0.04 4.32 4.41 2bsaA1 THR 196 HG23 -0.06 0.02 -0.10 -0.04 1.22 1.03 2bsaA1 PRO 197 HA -0.04 0.10 0.38 -0.51 4.44 4.37 2bsaA1 PRO 197 HB2 -0.04 -0.08 -0.27 -0.04 2.28 1.86 2bsaA1 PRO 197 HB3 -0.03 0.18 -0.23 -0.04 2.02 1.89 2bsaA1 PRO 197 HG2 -0.03 0.14 -0.18 -0.04 2.03 1.92 2bsaA1 PRO 197 HG3 -0.03 0.07 -0.04 -0.04 2.03 2.00 2bsaA1 PRO 197 HD2 -0.05 -0.02 -0.04 -0.04 3.68 3.53 2bsaA1 PRO 197 HD3 -0.04 0.08 0.11 -0.04 3.65 3.75 2bsaA1 ASN 198 H -0.09 0.15 -0.74 -0.55 8.53 7.30 2bsaA1 ASN 198 HA -0.06 0.15 0.61 -0.75 4.76 4.71 2bsaA1 ASN 198 HB2 -0.09 -0.13 0.13 -0.04 2.88 2.74 2bsaA1 ASN 198 HB3 -0.09 -0.05 0.17 -0.04 2.79 2.78 2bsaA1 ASN 198 HD21 -0.01 0.54 0.13 -0.04 7.03 7.65 2bsaA1 ASN 198 HD22 -0.02 -0.05 0.07 -0.04 7.74 7.70 2bsaA1 ILE 199 H -0.14 0.55 -0.34 -0.55 8.25 7.78 2bsaA1 ILE 199 HA -0.31 -0.02 0.46 -0.75 4.18 3.56 2bsaA1 ILE 199 HB -0.13 0.07 0.19 -0.04 1.89 1.97 2bsaA1 ILE 199 HG12 -0.59 -0.05 -0.06 -0.04 1.49 0.75 2bsaA1 ILE 199 HG13 -0.32 0.06 0.10 -0.04 1.21 1.01 2bsaA1 ILE 199 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.72 2bsaA1 ILE 199 HD13 -0.78 -0.01 -0.01 -0.04 0.88 0.04 2bsaA1 LEU 200 H 0.17 0.17 0.17 -0.55 8.37 8.32 2bsaA1 LEU 200 HA -0.13 0.12 0.36 -0.75 4.35 3.94 2bsaA1 LEU 200 HB2 0.29 -0.01 0.01 -0.04 1.64 1.89 2bsaA1 LEU 200 HB3 -0.45 -0.00 -0.06 -0.04 1.64 1.10 2bsaA1 LEU 200 HG 0.14 0.14 0.09 -0.04 1.64 1.96 2bsaA1 LEU 200 HD13 0.16 -0.01 -0.16 -0.04 0.93 0.88 2bsaA1 LEU 200 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.61 2bsaA1 TYR 201 H -0.27 0.21 0.17 -0.55 8.29 7.86 2bsaA1 TYR 201 HA 0.12 0.02 0.31 -0.75 4.56 4.25 2bsaA1 TYR 201 HB2 0.17 0.22 0.00 -0.04 3.06 3.41 2bsaA1 TYR 201 HB3 0.30 -0.05 0.11 -0.04 2.98 3.29 2bsaA1 TYR 201 HD2 -0.02 0.06 -0.20 -0.04 7.15 6.95 2bsaA1 TYR 201 HE2 -0.26 -0.01 -0.13 -0.04 6.85 6.41 2bsaA1 LYS 202 H 0.13 0.41 -0.32 -0.55 8.42 8.09 2bsaA1 LYS 202 HA 0.28 0.06 0.17 -0.75 4.32 4.07 2bsaA1 LYS 202 HB2 0.06 0.30 0.09 -0.04 1.87 2.28 2bsaA1 LYS 202 HB3 0.08 -0.09 0.08 -0.04 1.79 1.82 2bsaA1 LYS 202 HG2 0.15 -0.02 -0.23 -0.04 1.46 1.31 2bsaA1 LYS 202 HG3 0.12 -0.02 -0.03 -0.04 1.46 1.49 2bsaA1 LYS 202 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.60 2bsaA1 LYS 202 HD3 -0.04 0.11 0.02 -0.04 1.68 1.73 2bsaA1 LYS 202 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.93 2bsaA1 LYS 202 HE3 0.06 -0.01 -0.10 -0.04 2.99 2.91 2bsaA1 GLU 203 H 0.12 0.12 -0.15 -0.55 8.60 8.14 2bsaA1 GLU 203 HA 0.10 0.08 0.35 -0.75 4.29 4.06 2bsaA1 GLU 203 HB2 0.09 -0.05 0.04 -0.04 2.09 2.13 2bsaA1 GLU 203 HB3 0.06 0.06 -0.04 -0.04 1.99 2.04 2bsaA1 GLU 203 HG2 0.04 0.05 0.01 -0.04 2.34 2.40 2bsaA1 GLU 203 HG3 0.05 0.04 0.02 -0.04 2.34 2.41 2bsaA1 GLU 204 H 0.20 0.12 -0.24 -0.55 8.60 8.13 2bsaA1 GLU 204 HA -0.01 0.08 0.46 -0.75 4.29 4.07 2bsaA1 GLU 204 HB2 0.41 0.08 0.06 -0.04 2.09 2.61 2bsaA1 GLU 204 HB3 -0.25 0.03 -0.01 -0.04 1.99 1.72 2bsaA1 GLU 204 HG2 0.11 0.04 -0.01 -0.04 2.34 2.43 2bsaA1 GLU 204 HG3 0.06 -0.01 -0.04 -0.04 2.34 2.30 2bsaA1 LEU 205 H 0.28 0.57 -0.10 -0.55 8.37 8.57 2bsaA1 LEU 205 HA 0.18 0.06 0.40 -0.75 4.35 4.23 2bsaA1 LEU 205 HB2 0.36 0.08 0.04 -0.04 1.64 2.08 2bsaA1 LEU 205 HB3 0.40 -0.03 -0.07 -0.04 1.64 1.89 2bsaA1 LEU 205 HG 0.42 0.09 -0.07 -0.04 1.64 2.04 2bsaA1 LEU 205 HD13 0.41 -0.02 -0.17 -0.04 0.93 1.11 2bsaA1 LEU 205 HD23 0.31 -0.01 -0.10 -0.04 0.89 1.05 2bsaA1 GLU 206 H 0.19 0.57 -0.15 -0.55 8.60 8.65 2bsaA1 GLU 206 HA 0.15 0.04 0.44 -0.75 4.29 4.17 2bsaA1 GLU 206 HB2 0.11 0.08 0.05 -0.04 2.09 2.29 2bsaA1 GLU 206 HB3 0.10 -0.03 0.03 -0.04 1.99 2.05 2bsaA1 GLU 206 HG2 0.23 -0.05 -0.05 -0.04 2.34 2.43 2bsaA1 GLU 206 HG3 0.24 0.40 0.06 -0.04 2.34 3.00 2bsaA1 GLU 207 H 0.05 0.33 -0.30 -0.55 8.60 8.13 2bsaA1 GLU 207 HA -0.00 0.03 0.43 -0.75 4.29 4.00 2bsaA1 GLU 207 HB2 -0.06 0.11 0.16 -0.04 2.09 2.26 2bsaA1 GLU 207 HB3 -0.05 -0.03 0.01 -0.04 1.99 1.88 2bsaA1 GLU 207 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 2bsaA1 GLU 207 HG3 0.01 0.39 0.09 -0.04 2.34 2.80 2bsaA1 ILE 208 H -0.03 0.38 -0.31 -0.55 8.25 7.74 2bsaA1 ILE 208 HA -0.05 0.06 0.41 -0.75 4.18 3.85 2bsaA1 ILE 208 HB -0.22 0.13 0.09 -0.04 1.89 1.85 2bsaA1 ILE 208 HG12 -0.21 -0.01 -0.06 -0.04 1.49 1.17 2bsaA1 ILE 208 HG13 -0.25 0.23 0.07 -0.04 1.21 1.22 2bsaA1 ILE 208 HG23 -0.68 0.01 -0.16 -0.04 0.93 0.05 2bsaA1 ILE 208 HD13 -0.32 -0.03 -0.13 -0.04 0.88 0.36 2bsaA1 GLN 209 H 0.18 0.33 -0.21 -0.55 8.47 8.23 2bsaA1 GLN 209 HA 0.23 0.15 0.23 -0.75 4.36 4.22 2bsaA1 GLN 209 HB2 0.21 -0.00 0.05 -0.04 2.15 2.37 2bsaA1 GLN 209 HB3 0.07 0.03 0.03 -0.04 2.02 2.11 2bsaA1 GLN 209 HG2 -0.03 0.02 0.02 -0.04 2.40 2.37 2bsaA1 GLN 209 HG3 -0.13 0.19 0.02 -0.04 2.39 2.42 2bsaA1 GLN 209 HE21 -0.08 -0.03 0.02 -0.04 6.97 6.84 2bsaA1 GLN 209 HE22 0.01 0.05 0.01 -0.04 7.69 7.71 2bsaA1 GLN 210 H 0.02 0.36 -0.34 -0.55 8.47 7.96 2bsaA1 GLN 210 HA -0.02 0.03 0.47 -0.75 4.36 4.08 2bsaA1 GLN 210 HB2 -0.02 0.09 0.15 -0.04 2.15 2.33 2bsaA1 GLN 210 HB3 -0.03 -0.05 -0.00 -0.04 2.02 1.90 2bsaA1 GLN 210 HG2 0.01 0.07 0.04 -0.04 2.40 2.49 2bsaA1 GLN 210 HG3 0.00 -0.08 0.00 -0.04 2.39 2.28 2bsaA1 GLN 210 HE21 -0.00 -0.03 0.00 -0.04 6.97 6.90 2bsaA1 GLN 210 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 2bsaA1 LYS 211 H -0.07 0.38 -0.18 -0.55 8.42 8.00 2bsaA1 LYS 211 HA -0.20 0.05 0.64 -0.75 4.32 4.05 2bsaA1 LYS 211 HB2 -0.17 -0.07 0.11 -0.04 1.87 1.70 2bsaA1 LYS 211 HB3 -0.20 0.08 0.14 -0.04 1.79 1.77 2bsaA1 LYS 211 HG2 -1.25 0.05 -0.12 -0.04 1.46 0.09 2bsaA1 LYS 211 HG3 -0.37 -0.06 0.10 -0.04 1.46 1.09 2bsaA1 LYS 211 HD2 -0.02 0.06 0.01 -0.04 1.69 1.70 2bsaA1 LYS 211 HD3 -0.19 -0.02 0.02 -0.04 1.68 1.44 2bsaA1 LYS 211 HE2 -0.11 -0.03 0.03 -0.04 2.99 2.83 2bsaA1 LYS 211 HE3 -0.10 0.02 0.02 -0.04 2.99 2.89 2bsaA1 TYR 212 H -0.04 0.57 -0.16 -0.55 8.29 8.12 2bsaA1 TYR 212 HA -0.03 0.15 0.89 -0.75 4.56 4.82 2bsaA1 TYR 212 HB2 -0.50 0.08 0.10 -0.04 3.06 2.70 2bsaA1 TYR 212 HB3 -0.16 -0.12 0.13 -0.04 2.98 2.79 2bsaA1 TYR 212 HD2 -0.12 -0.02 0.01 -0.04 7.15 6.98 2bsaA1 TYR 212 HE2 0.07 0.03 0.02 -0.04 6.85 6.93 2bsaA1 PRO 213 HA 0.02 0.19 0.52 -0.51 4.44 4.66 2bsaA1 PRO 213 HB2 -0.01 -0.06 0.03 -0.04 2.28 2.19 2bsaA1 PRO 213 HB3 -0.02 0.08 0.15 -0.04 2.02 2.19 2bsaA1 PRO 213 HG2 -0.00 -0.08 0.04 -0.04 2.03 1.95 2bsaA1 PRO 213 HG3 -0.03 0.02 0.04 -0.04 2.03 2.02 2bsaA1 PRO 213 HD2 -0.06 0.20 -0.16 -0.04 3.68 3.62 2bsaA1 PRO 213 HD3 -0.06 0.33 -0.38 -0.04 3.65 3.49 2bsaA1 ASP 214 H 0.08 0.11 -0.27 -0.55 8.40 7.77 2bsaA1 ASP 214 HA 0.05 0.15 0.74 -0.75 4.63 4.81 2bsaA1 ASP 214 HB2 0.07 0.03 0.00 -0.04 2.71 2.77 2bsaA1 ASP 214 HB3 0.03 0.01 0.10 -0.04 2.70 2.80 2bsaA1 ASN 215 H 0.21 0.30 -0.24 -0.55 8.53 8.26 2bsaA1 ASN 215 HA 0.41 0.29 1.07 -0.75 4.76 5.77 2bsaA1 ASN 215 HB2 0.33 -0.03 0.00 -0.04 2.88 3.15 2bsaA1 ASN 215 HB3 0.54 0.04 0.04 -0.04 2.79 3.38 2bsaA1 ASN 215 HD21 0.06 -0.07 -0.08 -0.04 7.03 6.90 2bsaA1 ASN 215 HD22 0.06 0.54 -0.15 -0.04 7.74 8.14 2bsaA1 PHE 216 H 0.20 0.41 0.07 -0.55 8.34 8.47 2bsaA1 PHE 216 HA -0.08 0.34 1.00 -0.75 4.62 5.12 2bsaA1 PHE 216 HB2 -0.42 0.02 -0.21 -0.04 3.15 2.50 2bsaA1 PHE 216 HB3 -0.24 0.05 -0.07 -0.04 3.06 2.77 2bsaA1 PHE 216 HD2 -0.01 0.02 -0.18 -0.04 7.28 7.06 2bsaA1 PHE 216 HE2 0.07 -0.02 -0.11 -0.04 7.38 7.28 2bsaA1 PHE 216 HZ 0.11 -0.11 -0.09 -0.04 7.32 7.20 2bsaA1 ARG 217 H -0.57 0.62 0.40 -0.55 8.46 8.36 2bsaA1 ARG 217 HA -0.41 0.20 0.97 -0.75 4.34 4.34 2bsaA1 ARG 217 HB2 -0.26 0.08 -0.05 -0.04 1.90 1.63 2bsaA1 ARG 217 HB3 -0.86 -0.07 0.10 -0.04 1.80 0.93 2bsaA1 ARG 217 HG2 -0.65 -0.06 -0.33 -0.04 1.67 0.58 2bsaA1 ARG 217 HG3 -0.44 0.03 0.02 -0.04 1.67 1.24 2bsaA1 ARG 217 HD2 -0.78 0.05 -0.06 -0.04 3.22 2.39 2bsaA1 ARG 217 HD3 -2.73 -0.04 -0.11 -0.04 3.22 0.30 2bsaA1 LEU 218 H -0.37 0.25 0.15 -0.55 8.37 7.84 2bsaA1 LEU 218 HA -0.21 0.23 1.03 -0.75 4.35 4.64 2bsaA1 LEU 218 HB2 -0.30 0.05 -0.13 -0.04 1.64 1.22 2bsaA1 LEU 218 HB3 -0.23 0.00 0.09 -0.04 1.64 1.46 2bsaA1 LEU 218 HG -0.60 -0.06 -0.30 -0.04 1.64 0.63 2bsaA1 LEU 218 HD13 0.25 0.02 -0.07 -0.04 0.93 1.08 2bsaA1 LEU 218 HD23 0.15 0.01 -0.21 -0.04 0.89 0.80 2bsaA1 THR 219 H 0.08 0.80 0.37 -0.55 8.28 8.97 2bsaA1 THR 219 HA -0.05 0.16 0.97 -0.75 4.39 4.71 2bsaA1 THR 219 HB 0.22 -0.05 0.10 -0.04 4.32 4.54 2bsaA1 THR 219 HG23 0.18 0.00 -0.12 -0.04 1.22 1.24 2bsaA1 TYR 220 H 0.06 0.20 0.15 -0.55 8.29 8.14 2bsaA1 TYR 220 HA 0.12 0.30 1.06 -0.75 4.56 5.28 2bsaA1 TYR 220 HB2 0.05 -0.01 -0.01 -0.04 3.06 3.05 2bsaA1 TYR 220 HB3 0.01 -0.04 -0.06 -0.04 2.98 2.85 2bsaA1 TYR 220 HD2 0.12 0.04 -0.07 -0.04 7.15 7.19 2bsaA1 TYR 220 HE2 0.19 0.02 -0.10 -0.04 6.85 6.92 2bsaA1 ALA 221 H 0.14 0.59 0.18 -0.55 8.40 8.76 2bsaA1 ALA 221 HA 0.07 0.14 0.58 -0.75 4.34 4.38 2bsaA1 ALA 221 HB3 0.09 -0.03 -0.28 -0.04 1.41 1.13 2bsaA1 ILE 222 H 0.01 0.22 -0.09 -0.55 8.25 7.84 2bsaA1 ILE 222 HA -0.08 0.41 0.93 -0.75 4.18 4.69 2bsaA1 ILE 222 HB -0.03 -0.00 0.10 -0.04 1.89 1.91 2bsaA1 ILE 222 HG12 -0.16 0.04 -0.26 -0.04 1.49 1.08 2bsaA1 ILE 222 HG13 0.02 -0.07 -0.26 -0.04 1.21 0.86 2bsaA1 ILE 222 HG23 -0.08 -0.03 -0.27 -0.04 0.93 0.51 2bsaA1 ILE 222 HD13 -0.08 0.01 -0.11 -0.04 0.88 0.66 2bsaA1 SER 223 H -0.09 0.33 0.20 -0.55 8.46 8.35 2bsaA1 SER 223 HA -0.27 0.03 0.42 -0.75 4.49 3.91 2bsaA1 SER 223 HB2 -0.27 -0.03 0.02 -0.04 3.95 3.63 2bsaA1 SER 223 HB3 -0.35 0.03 0.01 -0.04 3.93 3.58 2bsaA1 ARG 224 H -0.06 0.42 0.01 -0.55 8.46 8.28 2bsaA1 ARG 224 HA -0.04 0.19 0.89 -0.75 4.34 4.63 2bsaA1 ARG 224 HB2 -0.03 0.04 0.15 -0.04 1.90 2.02 2bsaA1 ARG 224 HB3 -0.02 -0.01 0.19 -0.04 1.80 1.93 2bsaA1 ARG 224 HG2 -0.02 -0.00 0.13 -0.04 1.67 1.73 2bsaA1 ARG 224 HG3 -0.01 -0.04 0.02 -0.04 1.67 1.60 2bsaA1 ARG 224 HD2 -0.00 0.04 0.02 -0.04 3.22 3.24 2bsaA1 ARG 224 HD3 -0.02 0.05 -0.27 -0.04 3.22 2.94 2bsaA1 GLU 225 H -0.05 0.23 -0.11 -0.55 8.60 8.12 2bsaA1 GLU 225 HA -0.02 0.23 0.95 -0.75 4.29 4.70 2bsaA1 GLU 225 HB2 -0.03 -0.03 0.03 -0.04 2.09 2.02 2bsaA1 GLU 225 HB3 -0.02 0.02 0.12 -0.04 1.99 2.08 2bsaA1 GLU 225 HG2 -0.02 0.11 -0.04 -0.04 2.34 2.35 2bsaA1 GLU 225 HG3 -0.04 -0.08 -0.28 -0.04 2.34 1.91 2bsaA1 GLN 226 H -0.06 0.27 0.15 -0.55 8.47 8.29 2bsaA1 GLN 226 HA -0.02 0.20 0.86 -0.75 4.36 4.65 2bsaA1 GLN 226 HB2 -0.03 -0.04 0.03 -0.04 2.15 2.07 2bsaA1 GLN 226 HB3 -0.01 0.03 0.01 -0.04 2.02 2.01 2bsaA1 GLN 226 HG2 0.02 0.10 -0.04 -0.04 2.40 2.44 2bsaA1 GLN 226 HG3 -0.00 -0.10 -0.52 -0.04 2.39 1.73 2bsaA1 GLN 226 HE21 0.11 0.01 -0.07 -0.04 6.97 6.98 2bsaA1 GLN 226 HE22 0.06 0.07 -0.05 -0.04 7.69 7.73 2bsaA1 LYS 227 H -0.02 0.27 0.16 -0.55 8.42 8.28 2bsaA1 LYS 227 HA -0.06 0.11 0.97 -0.75 4.32 4.58 2bsaA1 LYS 227 HB2 -0.01 -0.04 0.00 -0.04 1.87 1.78 2bsaA1 LYS 227 HB3 -0.02 0.08 -0.16 -0.04 1.79 1.65 2bsaA1 LYS 227 HG2 -0.04 0.03 -0.26 -0.04 1.46 1.15 2bsaA1 LYS 227 HG3 -0.03 -0.11 -0.45 -0.04 1.46 0.83 2bsaA1 LYS 227 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.51 2bsaA1 LYS 227 HD3 -0.01 0.26 -0.06 -0.04 1.68 1.83 2bsaA1 LYS 227 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.79 2bsaA1 LYS 227 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2bsaA1 ASN 228 H -0.03 0.42 -0.06 -0.55 8.53 8.32 2bsaA1 ASN 228 HA -0.00 0.16 0.45 -0.75 4.76 4.61 2bsaA1 ASN 228 HB2 0.01 0.06 0.13 -0.04 2.88 3.04 2bsaA1 ASN 228 HB3 0.01 -0.06 -0.00 -0.04 2.79 2.70 2bsaA1 ASN 228 HD21 0.05 -0.03 -0.08 -0.04 7.03 6.93 2bsaA1 ASN 228 HD22 0.06 -0.01 -0.06 -0.04 7.74 7.69 2bsaA1 PRO 229 HA 0.00 0.15 0.43 -0.51 4.44 4.52 2bsaA1 PRO 229 HB2 0.00 -0.01 0.04 -0.04 2.28 2.27 2bsaA1 PRO 229 HB3 -0.00 0.08 0.10 -0.04 2.02 2.15 2bsaA1 PRO 229 HG2 -0.01 0.06 0.08 -0.04 2.03 2.13 2bsaA1 PRO 229 HG3 -0.00 0.10 0.09 -0.04 2.03 2.17 2bsaA1 PRO 229 HD2 0.01 0.05 0.19 -0.04 3.68 3.89 2bsaA1 PRO 229 HD3 0.00 0.14 0.20 -0.04 3.65 3.95 2bsaA1 GLN 230 H 0.01 -0.00 -0.35 -0.55 8.47 7.58 2bsaA1 GLN 230 HA 0.01 0.19 0.52 -0.75 4.36 4.32 2bsaA1 GLN 230 HB2 0.02 -0.12 -0.01 -0.04 2.15 2.00 2bsaA1 GLN 230 HB3 0.02 0.05 0.09 -0.04 2.02 2.14 2bsaA1 GLN 230 HG2 0.02 0.01 -0.00 -0.04 2.40 2.39 2bsaA1 GLN 230 HG3 0.01 0.08 -0.03 -0.04 2.39 2.40 2bsaA1 GLN 230 HE21 0.02 -0.01 -0.00 -0.04 6.97 6.94 2bsaA1 GLN 230 HE22 0.02 0.01 -0.02 -0.04 7.69 7.67 2bsaA1 GLY 231 H 0.00 0.53 -0.45 -0.55 8.43 7.97 2bsaA1 GLY 231 HA2 0.00 0.07 0.24 -0.51 4.01 3.81 2bsaA1 GLY 231 HA3 0.01 0.15 0.64 -0.51 4.01 4.29 2bsaA1 GLY 232 H 0.02 -0.09 -0.34 -0.55 8.43 7.46 2bsaA1 GLY 232 HA2 0.02 0.17 0.53 -0.51 4.01 4.22 2bsaA1 GLY 232 HA3 0.04 -0.01 0.27 -0.51 4.01 3.80 2bsaA1 ARG 233 H 0.02 0.08 0.16 -0.55 8.46 8.16 2bsaA1 ARG 233 HA -0.14 0.30 0.66 -0.75 4.34 4.41 2bsaA1 ARG 233 HB2 -0.21 -0.14 0.13 -0.04 1.90 1.63 2bsaA1 ARG 233 HB3 -0.43 0.03 0.14 -0.04 1.80 1.50 2bsaA1 ARG 233 HG2 -0.07 0.24 0.16 -0.04 1.67 1.97 2bsaA1 ARG 233 HG3 -0.01 -0.09 0.11 -0.04 1.67 1.64 2bsaA1 ARG 233 HD2 0.10 -0.10 0.03 -0.04 3.22 3.22 2bsaA1 ARG 233 HD3 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2bsaA1 MET 234 H -0.21 0.72 0.19 -0.55 8.47 8.62 2bsaA1 MET 234 HA -0.12 -0.04 0.39 -0.75 4.52 4.00 2bsaA1 MET 234 HB2 -0.06 0.02 -0.46 -0.04 2.15 1.60 2bsaA1 MET 234 HB3 -0.10 0.04 -0.20 -0.04 2.03 1.72 2bsaA1 MET 234 HG2 0.01 0.03 -0.13 -0.04 2.63 2.50 2bsaA1 MET 234 HG3 -0.01 -0.08 -0.41 -0.04 2.56 2.02 2bsaA1 MET 234 HE3 0.01 0.04 -0.27 -0.04 2.10 1.84 2bsaA1 TYR 235 H 0.02 0.13 0.19 -0.55 8.29 8.09 2bsaA1 TYR 235 HA 0.03 0.25 0.82 -0.75 4.56 4.91 2bsaA1 TYR 235 HB2 0.03 -0.03 0.05 -0.04 3.06 3.07 2bsaA1 TYR 235 HB3 0.03 -0.11 0.11 -0.04 2.98 2.97 2bsaA1 TYR 235 HD2 0.02 -0.02 -0.01 -0.04 7.15 7.09 2bsaA1 TYR 235 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2bsaA1 ILE 236 H 0.20 0.19 0.12 -0.55 8.25 8.21 2bsaA1 ILE 236 HA 0.11 0.14 0.26 -0.75 4.18 3.94 2bsaA1 ILE 236 HB 0.13 0.06 0.06 -0.04 1.89 2.10 2bsaA1 ILE 236 HG12 0.06 -0.03 -0.23 -0.04 1.49 1.25 2bsaA1 ILE 236 HG13 0.08 0.04 -0.09 -0.04 1.21 1.20 2bsaA1 ILE 236 HG23 0.10 0.00 -0.04 -0.04 0.93 0.95 2bsaA1 ILE 236 HD13 0.09 0.06 -0.07 -0.04 0.88 0.92 2bsaA1 GLN 237 H 0.12 0.09 -0.18 -0.55 8.47 7.96 2bsaA1 GLN 237 HA 0.06 0.12 0.31 -0.75 4.36 4.09 2bsaA1 GLN 237 HB2 0.05 0.08 -0.09 -0.04 2.15 2.15 2bsaA1 GLN 237 HB3 0.06 0.03 0.03 -0.04 2.02 2.10 2bsaA1 GLN 237 HG2 0.11 -0.01 -0.09 -0.04 2.40 2.37 2bsaA1 GLN 237 HG3 0.06 0.07 -0.02 -0.04 2.39 2.46 2bsaA1 GLN 237 HE21 -0.04 -0.00 0.01 -0.04 6.97 6.89 2bsaA1 GLN 237 HE22 0.04 0.09 -0.01 -0.04 7.69 7.77 2bsaA1 ASP 238 H 0.11 0.21 -0.45 -0.55 8.40 7.73 2bsaA1 ASP 238 HA 0.05 0.09 0.46 -0.75 4.63 4.47 2bsaA1 ASP 238 HB2 0.06 0.20 0.12 -0.04 2.71 3.04 2bsaA1 ASP 238 HB3 0.04 0.03 0.03 -0.04 2.70 2.76 2bsaA1 ARG 239 H 0.08 0.29 -0.20 -0.55 8.46 8.08 2bsaA1 ARG 239 HA 0.12 0.10 0.46 -0.75 4.34 4.26 2bsaA1 ARG 239 HB2 0.09 0.07 0.03 -0.04 1.90 2.05 2bsaA1 ARG 239 HB3 0.17 0.04 -0.12 -0.04 1.80 1.85 2bsaA1 ARG 239 HG2 0.10 -0.06 -0.15 -0.04 1.67 1.52 2bsaA1 ARG 239 HG3 0.13 0.04 -0.32 -0.04 1.67 1.49 2bsaA1 ARG 239 HD2 0.24 0.02 -0.05 -0.04 3.22 3.39 2bsaA1 ARG 239 HD3 0.12 -0.05 -0.10 -0.04 3.22 3.15 2bsaA1 VAL 240 H 0.05 0.41 -0.16 -0.55 8.24 7.98 2bsaA1 VAL 240 HA -0.02 0.09 0.29 -0.75 4.13 3.74 2bsaA1 VAL 240 HB 0.02 0.03 0.05 -0.04 2.12 2.18 2bsaA1 VAL 240 HG13 -0.02 -0.00 -0.12 -0.04 0.97 0.79 2bsaA1 VAL 240 HG23 -0.02 0.05 -0.06 -0.04 0.95 0.88 2bsaA1 ALA 241 H 0.03 0.38 -0.34 -0.55 8.40 7.91 2bsaA1 ALA 241 HA -0.01 0.00 0.41 -0.75 4.34 3.98 2bsaA1 ALA 241 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 2bsaA1 GLU 242 H -0.01 0.39 -0.26 -0.55 8.60 8.17 2bsaA1 GLU 242 HA -0.09 0.01 0.39 -0.75 4.29 3.85 2bsaA1 GLU 242 HB2 -0.07 0.04 0.17 -0.04 2.09 2.19 2bsaA1 GLU 242 HB3 -0.18 0.12 0.13 -0.04 1.99 2.02 2bsaA1 GLU 242 HG2 -0.49 0.01 -0.08 -0.04 2.34 1.74 2bsaA1 GLU 242 HG3 -0.14 -0.03 0.07 -0.04 2.34 2.20 2bsaA1 HIS 243 H 0.07 0.40 -0.41 -0.55 8.41 7.92 2bsaA1 HIS 243 HA 0.13 0.17 0.89 -0.75 4.63 5.07 2bsaA1 HIS 243 HB2 0.07 0.05 0.03 -0.04 3.26 3.37 2bsaA1 HIS 243 HB3 0.44 -0.09 0.13 -0.04 3.20 3.63 2bsaA1 HIS 243 HD2 0.13 0.23 -0.03 -0.04 6.97 7.26 2bsaA1 HIS 243 HE1 0.14 0.01 -0.05 -0.04 7.75 7.80 2bsaA1 ALA 244 H 0.04 0.43 -0.36 -0.55 8.40 7.96 2bsaA1 ALA 244 HA 0.02 0.03 0.33 -0.75 4.34 3.97 2bsaA1 ALA 244 HB3 -0.03 0.00 0.06 -0.04 1.41 1.40 2bsaA1 ASP 245 H 0.08 0.18 -0.13 -0.55 8.40 7.98 2bsaA1 ASP 245 HA 0.17 0.07 0.43 -0.75 4.63 4.55 2bsaA1 ASP 245 HB2 0.10 0.00 0.05 -0.04 2.71 2.82 2bsaA1 ASP 245 HB3 0.12 0.05 0.00 -0.04 2.70 2.83 2bsaA1 GLN 246 H 0.20 0.12 -0.24 -0.55 8.47 8.01 2bsaA1 GLN 246 HA 0.17 0.06 0.36 -0.75 4.36 4.20 2bsaA1 GLN 246 HB2 0.48 0.12 0.08 -0.04 2.15 2.79 2bsaA1 GLN 246 HB3 0.38 0.03 -0.03 -0.04 2.02 2.36 2bsaA1 GLN 246 HG2 0.15 0.03 0.01 -0.04 2.40 2.54 2bsaA1 GLN 246 HG3 0.21 -0.09 0.03 -0.04 2.39 2.50 2bsaA1 GLN 246 HE21 0.78 0.01 -0.00 -0.04 6.97 7.72 2bsaA1 GLN 246 HE22 0.32 -0.03 0.07 -0.04 7.69 8.01 2bsaA1 LEU 247 H 0.20 0.54 -0.18 -0.55 8.37 8.39 2bsaA1 LEU 247 HA 0.20 0.05 0.42 -0.75 4.35 4.27 2bsaA1 LEU 247 HB2 0.04 0.09 0.10 -0.04 1.64 1.83 2bsaA1 LEU 247 HB3 0.02 -0.06 -0.05 -0.04 1.64 1.52 2bsaA1 LEU 247 HG -0.16 0.07 -0.03 -0.04 1.64 1.49 2bsaA1 LEU 247 HD13 -0.18 -0.00 -0.14 -0.04 0.93 0.57 2bsaA1 LEU 247 HD23 -0.55 -0.01 -0.07 -0.04 0.89 0.22 2bsaA1 TRP 248 H 0.24 0.63 -0.06 -0.55 7.97 8.23 2bsaA1 TRP 248 HA -0.10 -0.01 0.37 -0.75 4.62 4.13 2bsaA1 TRP 248 HB2 -0.18 -0.06 0.09 -0.04 3.23 3.03 2bsaA1 TRP 248 HB3 -0.06 0.10 0.15 -0.04 3.23 3.37 2bsaA1 TRP 248 HD1 -0.04 0.03 -0.15 -0.04 7.22 7.01 2bsaA1 TRP 248 HE1 -0.06 0.03 -0.08 -0.04 10.20 10.05 2bsaA1 TRP 248 HE3 -0.27 -0.02 -0.02 -0.04 7.59 7.25 2bsaA1 TRP 248 HZ2 -0.19 0.05 -0.06 -0.04 7.44 7.20 2bsaA1 TRP 248 HZ3 -0.00 -0.01 -0.12 -0.04 7.13 6.96 2bsaA1 TRP 248 HH2 -1.14 -0.01 -0.10 -0.04 7.19 5.91 2bsaA1 GLN 249 H 0.10 0.60 -0.19 -0.55 8.47 8.43 2bsaA1 GLN 249 HA -0.35 -0.00 0.35 -0.75 4.36 3.61 2bsaA1 GLN 249 HB2 0.05 0.12 0.13 -0.04 2.15 2.41 2bsaA1 GLN 249 HB3 -0.02 -0.03 -0.01 -0.04 2.02 1.91 2bsaA1 GLN 249 HG2 0.00 -0.04 0.01 -0.04 2.40 2.33 2bsaA1 GLN 249 HG3 0.10 0.03 0.05 -0.04 2.39 2.52 2bsaA1 GLN 249 HE21 0.08 -0.06 -0.12 -0.04 6.97 6.83 2bsaA1 GLN 249 HE22 0.13 -0.01 -0.08 -0.04 7.69 7.68 2bsaA1 LEU 250 H 0.07 0.36 -0.34 -0.55 8.37 7.91 2bsaA1 LEU 250 HA 0.06 0.04 0.48 -0.75 4.35 4.17 2bsaA1 LEU 250 HB2 0.21 0.08 0.13 -0.04 1.64 2.02 2bsaA1 LEU 250 HB3 0.24 -0.04 -0.03 -0.04 1.64 1.77 2bsaA1 LEU 250 HG 0.23 0.26 0.07 -0.04 1.64 2.16 2bsaA1 LEU 250 HD13 0.63 -0.03 -0.10 -0.04 0.93 1.38 2bsaA1 LEU 250 HD23 0.12 -0.01 -0.05 -0.04 0.89 0.91 2bsaA1 ILE 251 H 0.03 0.57 -0.04 -0.55 8.25 8.27 2bsaA1 ILE 251 HA 0.16 0.05 0.32 -0.75 4.18 3.96 2bsaA1 ILE 251 HB 0.07 0.05 0.11 -0.04 1.89 2.08 2bsaA1 ILE 251 HG12 0.38 -0.01 -0.06 -0.04 1.49 1.76 2bsaA1 ILE 251 HG13 0.21 0.11 0.03 -0.04 1.21 1.51 2bsaA1 ILE 251 HG23 0.50 -0.02 -0.15 -0.04 0.93 1.22 2bsaA1 ILE 251 HD13 0.30 -0.06 -0.16 -0.04 0.88 0.91 2bsaA1 LYS 252 H -0.42 0.36 -0.51 -0.55 8.42 7.29 2bsaA1 LYS 252 HA -0.25 -0.02 0.31 -0.75 4.32 3.61 2bsaA1 LYS 252 HB2 -0.42 0.21 0.05 -0.04 1.87 1.67 2bsaA1 LYS 252 HB3 -0.27 -0.09 0.01 -0.04 1.79 1.40 2bsaA1 LYS 252 HG2 -1.25 -0.07 -0.03 -0.04 1.46 0.06 2bsaA1 LYS 252 HG3 -2.06 0.18 -0.05 -0.04 1.46 -0.51 2bsaA1 LYS 252 HD2 -0.23 -0.03 -0.02 -0.04 1.69 1.37 2bsaA1 LYS 252 HD3 -0.32 -0.06 -0.06 -0.04 1.68 1.20 2bsaA1 LYS 252 HE2 -0.57 -0.02 -0.08 -0.04 2.99 2.28 2bsaA1 LYS 252 HE3 -0.27 0.07 0.00 -0.04 2.99 2.75 2bsaA1 ASN 253 H -0.03 0.50 -0.41 -0.55 8.53 8.04 2bsaA1 ASN 253 HA 0.01 -0.02 0.55 -0.75 4.76 4.55 2bsaA1 ASN 253 HB2 0.02 0.06 0.15 -0.04 2.88 3.07 2bsaA1 ASN 253 HB3 0.07 0.09 0.18 -0.04 2.79 3.10 2bsaA1 ASN 253 HD21 0.04 0.01 0.01 -0.04 7.03 7.04 2bsaA1 ASN 253 HD22 0.04 0.05 0.03 -0.04 7.74 7.82 2bsaA1 GLN 254 H 0.04 0.11 0.22 -0.55 8.47 8.29 2bsaA1 GLN 254 HA 0.04 0.16 0.38 -0.75 4.36 4.18 2bsaA1 GLN 254 HB2 0.03 0.02 0.13 -0.04 2.15 2.28 2bsaA1 GLN 254 HB3 0.03 0.01 0.16 -0.04 2.02 2.18 2bsaA1 GLN 254 HG2 0.04 -0.06 0.12 -0.04 2.40 2.45 2bsaA1 GLN 254 HG3 0.05 0.03 -0.15 -0.04 2.39 2.27 2bsaA1 GLN 254 HE21 0.02 -0.02 0.01 -0.04 6.97 6.94 2bsaA1 GLN 254 HE22 0.03 -0.01 0.01 -0.04 7.69 7.67 2bsaA1 LYS 255 H 0.08 -0.03 -0.49 -0.55 8.42 7.43 2bsaA1 LYS 255 HA 0.14 0.19 0.73 -0.75 4.32 4.62 2bsaA1 LYS 255 HB2 0.10 0.01 -0.01 -0.04 1.87 1.92 2bsaA1 LYS 255 HB3 0.13 -0.04 0.07 -0.04 1.79 1.91 2bsaA1 LYS 255 HG2 0.06 -0.08 -0.11 -0.04 1.46 1.30 2bsaA1 LYS 255 HG3 0.06 0.01 -0.06 -0.04 1.46 1.44 2bsaA1 LYS 255 HD2 0.10 -0.02 -0.01 -0.04 1.69 1.73 2bsaA1 LYS 255 HD3 0.09 0.07 -0.08 -0.04 1.68 1.71 2bsaA1 LYS 255 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 2bsaA1 LYS 255 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.94 2bsaA1 THR 256 H 0.12 0.54 -0.18 -0.55 8.28 8.20 2bsaA1 THR 256 HA 0.25 0.10 0.87 -0.75 4.39 4.85 2bsaA1 THR 256 HB 0.15 0.21 0.14 -0.04 4.32 4.77 2bsaA1 THR 256 HG23 0.22 -0.06 -0.32 -0.04 1.22 1.02 2bsaA1 HIS 257 H 0.33 0.67 0.46 -0.55 8.41 9.33 2bsaA1 HIS 257 HA 0.14 0.31 1.05 -0.75 4.63 5.37 2bsaA1 HIS 257 HB2 0.20 -0.01 0.18 -0.04 3.26 3.60 2bsaA1 HIS 257 HB3 -0.02 -0.03 0.00 -0.04 3.20 3.11 2bsaA1 HIS 257 HD2 0.14 0.09 -0.33 -0.04 6.97 6.82 2bsaA1 HIS 257 HE1 0.12 0.02 0.00 -0.04 7.75 7.85 2bsaA1 THR 258 H 0.02 0.65 0.34 -0.55 8.28 8.74 2bsaA1 THR 258 HA 0.05 0.21 1.15 -0.75 4.39 5.05 2bsaA1 THR 258 HB -0.28 -0.03 0.14 -0.04 4.32 4.11 2bsaA1 THR 258 HG23 -0.37 -0.04 -0.16 -0.04 1.22 0.61 2bsaA1 TYR 259 H 0.08 0.69 0.37 -0.55 8.29 8.89 2bsaA1 TYR 259 HA -0.09 0.31 1.06 -0.75 4.56 5.08 2bsaA1 TYR 259 HB2 0.02 -0.06 0.13 -0.04 3.06 3.11 2bsaA1 TYR 259 HB3 0.05 -0.04 -0.05 -0.04 2.98 2.90 2bsaA1 TYR 259 HD2 -0.10 0.03 -0.15 -0.04 7.15 6.89 2bsaA1 TYR 259 HE2 -0.50 0.03 -0.35 -0.04 6.85 5.99 2bsaA1 ILE 260 H -0.08 0.72 0.37 -0.55 8.25 8.71 2bsaA1 ILE 260 HA -0.02 0.31 1.10 -0.75 4.18 4.81 2bsaA1 ILE 260 HB -0.13 -0.01 0.16 -0.04 1.89 1.86 2bsaA1 ILE 260 HG12 -0.13 -0.00 -0.10 -0.04 1.49 1.22 2bsaA1 ILE 260 HG13 -0.47 0.05 -0.45 -0.04 1.21 0.30 2bsaA1 ILE 260 HG23 0.03 -0.05 -0.18 -0.04 0.93 0.69 2bsaA1 ILE 260 HD13 -0.11 -0.03 -0.14 -0.04 0.88 0.56 2bsaA1 CYS 261 H 0.04 0.59 0.37 -0.55 8.50 8.94 2bsaA1 CYS 261 HA 0.03 0.35 0.95 -0.75 4.58 5.16 2bsaA1 CYS 261 HB2 0.04 0.03 -0.16 -0.04 2.97 2.85 2bsaA1 CYS 261 HB3 0.02 0.11 0.19 -0.04 2.97 3.25 2bsaA1 GLY 262 H 0.03 0.46 0.38 -0.55 8.43 8.76 2bsaA1 GLY 262 HA2 0.05 0.05 0.44 -0.51 4.01 4.05 2bsaA1 GLY 262 HA3 0.07 0.00 0.92 -0.51 4.01 4.49 2bsaA1 LEU 263 H 0.05 0.12 0.19 -0.55 8.37 8.18 2bsaA1 LEU 263 HA 0.02 0.08 0.53 -0.75 4.35 4.22 2bsaA1 LEU 263 HB2 0.02 -0.02 0.08 -0.04 1.64 1.67 2bsaA1 LEU 263 HB3 0.00 -0.03 0.12 -0.04 1.64 1.69 2bsaA1 LEU 263 HG 0.04 -0.02 0.12 -0.04 1.64 1.74 2bsaA1 LEU 263 HD13 0.00 0.02 0.03 -0.04 0.93 0.95 2bsaA1 LEU 263 HD23 0.02 0.03 0.06 -0.04 0.89 0.96 2bsaA1 ARG 264 H 0.01 0.19 0.21 -0.55 8.46 8.31 2bsaA1 ARG 264 HA 0.03 0.17 0.51 -0.75 4.34 4.29 2bsaA1 ARG 264 HB2 0.01 -0.11 0.09 -0.04 1.90 1.85 2bsaA1 ARG 264 HB3 0.00 0.05 0.08 -0.04 1.80 1.89 2bsaA1 ARG 264 HG2 0.01 0.08 0.03 -0.04 1.67 1.74 2bsaA1 ARG 264 HG3 0.02 -0.01 0.13 -0.04 1.67 1.77 2bsaA1 ARG 264 HD2 0.03 -0.06 0.00 -0.04 3.22 3.14 2bsaA1 ARG 264 HD3 0.02 0.09 -0.11 -0.04 3.22 3.17 2bsaA1 GLY 265 H 0.00 0.03 -0.36 -0.55 8.43 7.56 2bsaA1 GLY 265 HA2 0.01 0.27 0.82 -0.51 4.01 4.60 2bsaA1 GLY 265 HA3 -0.01 0.08 0.31 -0.51 4.01 3.87 2bsaA1 MET 266 H 0.04 0.24 -0.31 -0.55 8.47 7.89 2bsaA1 MET 266 HA 0.03 0.19 0.88 -0.75 4.52 4.88 2bsaA1 MET 266 HB2 0.06 -0.01 -0.04 -0.04 2.15 2.12 2bsaA1 MET 266 HB3 0.04 -0.05 -0.07 -0.04 2.03 1.91 2bsaA1 MET 266 HG2 0.05 0.20 -0.02 -0.04 2.63 2.82 2bsaA1 MET 266 HG3 0.07 0.04 -0.21 -0.04 2.56 2.42 2bsaA1 MET 266 HE3 0.07 0.01 -0.24 -0.04 2.10 1.89 2bsaA1 GLU 267 H 0.08 0.16 -0.06 -0.55 8.60 8.23 2bsaA1 GLU 267 HA 0.17 0.10 0.31 -0.75 4.29 4.11 2bsaA1 GLU 267 HB2 0.12 0.01 0.05 -0.04 2.09 2.23 2bsaA1 GLU 267 HB3 0.15 0.07 -0.13 -0.04 1.99 2.05 2bsaA1 GLU 267 HG2 0.36 -0.01 -0.02 -0.04 2.34 2.64 2bsaA1 GLU 267 HG3 0.19 0.01 -0.05 -0.04 2.34 2.44 2bsaA1 GLU 268 H 0.07 0.11 -0.38 -0.55 8.60 7.85 2bsaA1 GLU 268 HA 0.08 0.11 0.31 -0.75 4.29 4.03 2bsaA1 GLU 268 HB2 0.04 -0.01 -0.03 -0.04 2.09 2.05 2bsaA1 GLU 268 HB3 0.04 0.07 -0.04 -0.04 1.99 2.01 2bsaA1 GLU 268 HG2 0.03 0.07 -0.01 -0.04 2.34 2.38 2bsaA1 GLU 268 HG3 0.05 0.03 -0.01 -0.04 2.34 2.37 2bsaA1 GLY 269 H 0.05 0.16 -0.24 -0.55 8.43 7.86 2bsaA1 GLY 269 HA2 0.04 0.09 0.40 -0.51 4.01 4.03 2bsaA1 GLY 269 HA3 0.04 0.01 0.26 -0.51 4.01 3.81 2bsaA1 ILE 270 H 0.10 0.34 -0.25 -0.55 8.25 7.89 2bsaA1 ILE 270 HA 0.06 0.02 0.37 -0.75 4.18 3.87 2bsaA1 ILE 270 HB 0.21 0.07 0.10 -0.04 1.89 2.24 2bsaA1 ILE 270 HG12 0.08 -0.02 -0.08 -0.04 1.49 1.43 2bsaA1 ILE 270 HG13 0.09 0.12 -0.03 -0.04 1.21 1.36 2bsaA1 ILE 270 HG23 0.26 0.01 -0.19 -0.04 0.93 0.97 2bsaA1 ILE 270 HD13 0.10 -0.02 -0.19 -0.04 0.88 0.73 2bsaA1 ASP 271 H 0.17 0.68 -0.11 -0.55 8.40 8.60 2bsaA1 ASP 271 HA 0.23 0.03 0.35 -0.75 4.63 4.47 2bsaA1 ASP 271 HB2 0.17 0.11 0.09 -0.04 2.71 3.04 2bsaA1 ASP 271 HB3 0.31 -0.06 -0.05 -0.04 2.70 2.85 2bsaA1 ALA 272 H 0.06 0.43 -0.23 -0.55 8.40 8.11 2bsaA1 ALA 272 HA 0.01 0.01 0.39 -0.75 4.34 4.00 2bsaA1 ALA 272 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2bsaA1 ALA 273 H -0.03 0.45 -0.24 -0.55 8.40 8.03 2bsaA1 ALA 273 HA -0.07 0.04 0.44 -0.75 4.34 3.99 2bsaA1 ALA 273 HB3 -0.05 0.04 0.01 -0.04 1.41 1.38 2bsaA1 LEU 274 H -0.28 0.54 -0.02 -0.55 8.37 8.06 2bsaA1 LEU 274 HA -0.41 0.06 0.45 -0.75 4.35 3.69 2bsaA1 LEU 274 HB2 -1.51 0.02 0.05 -0.04 1.64 0.16 2bsaA1 LEU 274 HB3 -1.58 -0.01 0.01 -0.04 1.64 0.02 2bsaA1 LEU 274 HG -0.26 0.12 0.03 -0.04 1.64 1.50 2bsaA1 LEU 274 HD13 -0.27 -0.01 -0.12 -0.04 0.93 0.49 2bsaA1 LEU 274 HD23 -0.17 -0.00 -0.07 -0.04 0.89 0.61 2bsaA1 SER 275 H -0.28 0.64 -0.27 -0.55 8.46 8.00 2bsaA1 SER 275 HA -0.08 -0.12 0.45 -0.75 4.49 3.99 2bsaA1 SER 275 HB2 0.12 0.07 0.11 -0.04 3.95 4.20 2bsaA1 SER 275 HB3 -0.03 0.15 0.15 -0.04 3.93 4.15 2bsaA1 ALA 276 H -0.15 0.46 -0.16 -0.55 8.40 8.00 2bsaA1 ALA 276 HA -0.11 0.02 0.44 -0.75 4.34 3.93 2bsaA1 ALA 276 HB3 -0.08 0.03 0.11 -0.04 1.41 1.43 2bsaA1 ALA 277 H -0.26 0.34 -0.24 -0.55 8.40 7.69 2bsaA1 ALA 277 HA -0.16 0.04 0.43 -0.75 4.34 3.90 2bsaA1 ALA 277 HB3 -0.19 0.00 -0.01 -0.04 1.41 1.17 2bsaA1 ALA 278 H -0.79 0.62 -0.01 -0.55 8.40 7.67 2bsaA1 ALA 278 HA -1.45 0.06 0.41 -0.75 4.34 2.61 2bsaA1 ALA 278 HB3 -1.30 -0.02 0.02 -0.04 1.41 0.07 2bsaA1 ALA 279 H -0.30 0.45 -0.25 -0.55 8.40 7.76 2bsaA1 ALA 279 HA -0.12 0.04 0.44 -0.75 4.34 3.95 2bsaA1 ALA 279 HB3 -0.10 0.02 0.12 -0.04 1.41 1.42 2bsaA1 LYS 280 H -0.16 0.39 -0.48 -0.55 8.42 7.62 2bsaA1 LYS 280 HA -0.04 0.02 0.45 -0.75 4.32 3.99 2bsaA1 LYS 280 HB2 -0.04 0.21 0.13 -0.04 1.87 2.12 2bsaA1 LYS 280 HB3 -0.01 -0.06 0.06 -0.04 1.79 1.74 2bsaA1 LYS 280 HG2 -0.04 -0.07 0.07 -0.04 1.46 1.37 2bsaA1 LYS 280 HG3 -0.08 0.25 0.16 -0.04 1.46 1.75 2bsaA1 LYS 280 HD2 -0.01 0.02 0.07 -0.04 1.69 1.73 2bsaA1 LYS 280 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.63 2bsaA1 LYS 280 HE2 -0.02 -0.03 0.01 -0.04 2.99 2.90 2bsaA1 LYS 280 HE3 -0.04 0.03 -0.04 -0.04 2.99 2.89 2bsaA1 GLU 281 H -0.06 0.39 -0.32 -0.55 8.60 8.06 2bsaA1 GLU 281 HA 0.05 0.16 0.78 -0.75 4.29 4.53 2bsaA1 GLU 281 HB2 0.18 0.03 0.07 -0.04 2.09 2.32 2bsaA1 GLU 281 HB3 0.14 -0.02 0.14 -0.04 1.99 2.21 2bsaA1 GLU 281 HG2 0.12 0.01 -0.15 -0.04 2.34 2.28 2bsaA1 GLU 281 HG3 0.16 0.05 -0.03 -0.04 2.34 2.48 2bsaA1 GLY 282 H -0.02 0.42 -0.50 -0.55 8.43 7.78 2bsaA1 GLY 282 HA2 -0.01 0.02 0.27 -0.51 4.01 3.79 2bsaA1 GLY 282 HA3 0.02 0.02 0.38 -0.51 4.01 3.92 2bsaA1 VAL 283 H -0.07 0.45 -0.13 -0.55 8.24 7.94 2bsaA1 VAL 283 HA 0.04 0.18 0.88 -0.75 4.13 4.48 2bsaA1 VAL 283 HB -0.17 0.02 -0.06 -0.04 2.12 1.87 2bsaA1 VAL 283 HG13 0.11 -0.04 -0.30 -0.04 0.97 0.69 2bsaA1 VAL 283 HG23 0.20 0.06 -0.20 -0.04 0.95 0.97 2bsaA1 THR 284 H 0.04 0.22 0.06 -0.55 8.28 8.05 2bsaA1 THR 284 HA -0.01 0.17 0.73 -0.75 4.39 4.52 2bsaA1 THR 284 HB -0.00 -0.03 0.18 -0.04 4.32 4.43 2bsaA1 THR 284 HG23 -0.02 -0.05 -0.04 -0.04 1.22 1.07 2bsaA1 TRP 285 H 0.08 0.31 0.10 -0.55 7.97 7.92 2bsaA1 TRP 285 HA -0.15 0.11 0.26 -0.75 4.62 4.08 2bsaA1 TRP 285 HB2 -0.31 0.15 -0.04 -0.04 3.23 2.99 2bsaA1 TRP 285 HB3 -0.16 -0.05 0.10 -0.04 3.23 3.08 2bsaA1 TRP 285 HD1 -0.11 0.02 -0.08 -0.04 7.22 7.01 2bsaA1 TRP 285 HE1 -0.16 -0.04 -0.09 -0.04 10.20 9.87 2bsaA1 TRP 285 HE3 -0.12 0.01 -0.07 -0.04 7.59 7.37 2bsaA1 TRP 285 HZ2 -1.21 0.00 -0.11 -0.04 7.44 6.09 2bsaA1 TRP 285 HZ3 0.46 0.12 -0.13 -0.04 7.13 7.53 2bsaA1 TRP 285 HH2 -0.17 0.11 -0.10 -0.04 7.19 6.98 2bsaA1 SER 286 H -0.04 0.12 -0.15 -0.55 8.46 7.84 2bsaA1 SER 286 HA -0.48 0.07 0.33 -0.75 4.49 3.65 2bsaA1 SER 286 HB2 -0.14 0.06 0.00 -0.04 3.95 3.83 2bsaA1 SER 286 HB3 -0.08 0.01 0.06 -0.04 3.93 3.87 2bsaA1 ASP 287 H -0.11 0.15 -0.32 -0.55 8.40 7.57 2bsaA1 ASP 287 HA -0.15 0.08 0.49 -0.75 4.63 4.30 2bsaA1 ASP 287 HB2 -0.02 0.10 0.13 -0.04 2.71 2.87 2bsaA1 ASP 287 HB3 -0.05 0.04 0.01 -0.04 2.70 2.66 2bsaA1 TYR 288 H -0.01 0.45 -0.02 -0.55 8.29 8.16 2bsaA1 TYR 288 HA -0.08 0.06 0.39 -0.75 4.56 4.18 2bsaA1 TYR 288 HB2 0.10 -0.01 0.00 -0.04 3.06 3.11 2bsaA1 TYR 288 HB3 -0.05 0.02 0.03 -0.04 2.98 2.94 2bsaA1 TYR 288 HD2 0.24 -0.04 -0.15 -0.04 7.15 7.15 2bsaA1 TYR 288 HE2 0.17 0.09 -0.10 -0.04 6.85 6.97 2bsaA1 GLN 289 H -0.81 0.77 -0.13 -0.55 8.47 7.75 2bsaA1 GLN 289 HA -0.98 0.05 0.34 -0.75 4.36 3.01 2bsaA1 GLN 289 HB2 -2.62 0.01 0.01 -0.04 2.15 -0.49 2bsaA1 GLN 289 HB3 -1.01 0.09 0.07 -0.04 2.02 1.13 2bsaA1 GLN 289 HG2 -0.94 0.00 -0.18 -0.04 2.40 1.24 2bsaA1 GLN 289 HG3 -2.05 0.01 -0.03 -0.04 2.39 0.28 2bsaA1 GLN 289 HE21 0.10 -0.08 -0.09 -0.04 6.97 6.87 2bsaA1 GLN 289 HE22 -0.91 0.03 -0.09 -0.04 7.69 6.68 2bsaA1 LYS 290 H -0.40 0.41 -0.25 -0.55 8.42 7.62 2bsaA1 LYS 290 HA -0.23 -0.01 0.43 -0.75 4.32 3.76 2bsaA1 LYS 290 HB2 -0.19 0.18 0.22 -0.04 1.87 2.05 2bsaA1 LYS 290 HB3 -0.14 -0.04 0.03 -0.04 1.79 1.60 2bsaA1 LYS 290 HG2 -0.15 -0.06 0.06 -0.04 1.46 1.27 2bsaA1 LYS 290 HG3 -0.23 0.25 0.15 -0.04 1.46 1.60 2bsaA1 LYS 290 HD2 -0.11 -0.07 -0.03 -0.04 1.69 1.44 2bsaA1 LYS 290 HD3 -0.13 -0.04 -0.01 -0.04 1.68 1.46 2bsaA1 LYS 290 HE2 -0.07 -0.03 -0.01 -0.04 2.99 2.84 2bsaA1 LYS 290 HE3 -0.10 0.04 0.01 -0.04 2.99 2.90 2bsaA1 ASP 291 H -0.25 0.46 -0.20 -0.55 8.40 7.86 2bsaA1 ASP 291 HA -0.15 0.00 0.46 -0.75 4.63 4.19 2bsaA1 ASP 291 HB2 -0.34 0.17 0.17 -0.04 2.71 2.67 2bsaA1 ASP 291 HB3 -0.22 -0.01 0.03 -0.04 2.70 2.46 2bsaA1 LEU 292 H -0.29 0.43 -0.18 -0.55 8.37 7.78 2bsaA1 LEU 292 HA -0.12 0.10 0.42 -0.75 4.35 4.00 2bsaA1 LEU 292 HB2 -0.20 0.07 0.14 -0.04 1.64 1.60 2bsaA1 LEU 292 HB3 0.11 -0.04 -0.13 -0.04 1.64 1.53 2bsaA1 LEU 292 HG -0.21 0.12 -0.05 -0.04 1.64 1.46 2bsaA1 LEU 292 HD13 0.35 -0.02 -0.12 -0.04 0.93 1.11 2bsaA1 LEU 292 HD23 0.02 0.03 -0.04 -0.04 0.89 0.86 2bsaA1 LYS 293 H -0.15 0.57 -0.10 -0.55 8.42 8.18 2bsaA1 LYS 293 HA 0.02 0.02 0.54 -0.75 4.32 4.15 2bsaA1 LYS 293 HB2 -0.09 0.13 0.23 -0.04 1.87 2.10 2bsaA1 LYS 293 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.78 2bsaA1 LYS 293 HG2 0.26 0.06 0.09 -0.04 1.46 1.83 2bsaA1 LYS 293 HG3 -0.18 0.21 0.08 -0.04 1.46 1.52 2bsaA1 LYS 293 HD2 -0.09 -0.02 -0.00 -0.04 1.69 1.53 2bsaA1 LYS 293 HD3 0.04 -0.02 0.03 -0.04 1.68 1.69 2bsaA1 LYS 293 HE2 0.36 0.00 -0.05 -0.04 2.99 3.26 2bsaA1 LYS 293 HE3 -0.24 -0.03 -0.10 -0.04 2.99 2.58 2bsaA1 LYS 294 H -0.10 0.51 -0.08 -0.55 8.42 8.21 2bsaA1 LYS 294 HA -0.05 -0.01 0.44 -0.75 4.32 3.95 2bsaA1 LYS 294 HB2 -0.07 -0.04 0.14 -0.04 1.87 1.87 2bsaA1 LYS 294 HB3 -0.09 0.13 0.19 -0.04 1.79 1.98 2bsaA1 LYS 294 HG2 -0.05 0.04 -0.14 -0.04 1.46 1.27 2bsaA1 LYS 294 HG3 -0.04 -0.06 0.07 -0.04 1.46 1.39 2bsaA1 LYS 294 HD2 -0.06 -0.05 0.01 -0.04 1.69 1.55 2bsaA1 LYS 294 HD3 -0.07 0.02 0.01 -0.04 1.68 1.60 2bsaA1 LYS 294 HE2 -0.04 -0.04 -0.00 -0.04 2.99 2.87 2bsaA1 LYS 294 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 2bsaA1 ALA 295 H -0.08 0.34 -0.38 -0.55 8.40 7.74 2bsaA1 ALA 295 HA -0.04 0.06 0.61 -0.75 4.34 4.21 2bsaA1 ALA 295 HB3 -0.07 -0.01 0.13 -0.04 1.41 1.41 2bsaA1 GLY 296 H -0.07 0.35 -0.46 -0.55 8.43 7.70 2bsaA1 GLY 296 HA2 -0.13 0.02 0.33 -0.51 4.01 3.72 2bsaA1 GLY 296 HA3 -0.02 0.04 0.47 -0.51 4.01 3.99 2bsaA1 ARG 297 H -0.13 0.58 0.04 -0.55 8.46 8.40 2bsaA1 ARG 297 HA -0.32 0.23 0.98 -0.75 4.34 4.48 2bsaA1 ARG 297 HB2 -0.11 -0.07 0.07 -0.04 1.90 1.74 2bsaA1 ARG 297 HB3 -0.26 0.16 0.26 -0.04 1.80 1.92 2bsaA1 ARG 297 HG2 -0.74 0.03 -0.18 -0.04 1.67 0.74 2bsaA1 ARG 297 HG3 -0.17 0.02 -0.25 -0.04 1.67 1.23 2bsaA1 ARG 297 HD2 -0.24 0.26 -0.05 -0.04 3.22 3.16 2bsaA1 ARG 297 HD3 -0.11 -0.02 -0.01 -0.04 3.22 3.03 2bsaA1 TRP 298 H -0.13 0.20 -0.13 -0.55 7.97 7.36 2bsaA1 TRP 298 HA -0.06 0.15 0.88 -0.75 4.62 4.84 2bsaA1 TRP 298 HB2 -0.06 0.00 -0.16 -0.04 3.23 2.98 2bsaA1 TRP 298 HB3 -0.12 -0.04 0.04 -0.04 3.23 3.06 2bsaA1 TRP 298 HD1 -0.04 -0.02 -0.11 -0.04 7.22 7.01 2bsaA1 TRP 298 HE1 0.08 -0.10 -0.13 -0.04 10.20 10.00 2bsaA1 TRP 298 HE3 0.22 0.14 -0.03 -0.04 7.59 7.88 2bsaA1 TRP 298 HZ2 0.28 -0.11 -0.13 -0.04 7.44 7.44 2bsaA1 TRP 298 HZ3 0.38 0.04 -0.09 -0.04 7.13 7.42 2bsaA1 TRP 298 HH2 0.31 -0.06 -0.13 -0.04 7.19 7.27 2bsaA1 HIS 299 H -0.32 0.87 0.25 -0.55 8.41 8.67 2bsaA1 HIS 299 HA -0.11 0.15 0.96 -0.75 4.63 4.87 2bsaA1 HIS 299 HB2 -0.45 -0.14 0.23 -0.04 3.26 2.87 2bsaA1 HIS 299 HB3 -0.06 0.10 0.14 -0.04 3.20 3.35 2bsaA1 HIS 299 HD2 -0.80 0.25 -0.11 -0.04 6.97 6.27 2bsaA1 HIS 299 HE1 0.13 0.07 -0.00 -0.04 7.75 7.91 2bsaA1 VAL 300 H 0.00 0.27 0.23 -0.55 8.24 8.20 2bsaA1 VAL 300 HA -0.06 0.23 1.16 -0.75 4.13 4.71 2bsaA1 VAL 300 HB 0.07 0.02 0.07 -0.04 2.12 2.24 2bsaA1 VAL 300 HG13 0.06 -0.05 -0.13 -0.04 0.97 0.81 2bsaA1 VAL 300 HG23 -0.03 0.01 -0.27 -0.04 0.95 0.61 2bsaA1 GLU 301 H 0.03 0.65 0.24 -0.55 8.60 8.97 2bsaA1 GLU 301 HA 0.03 0.11 0.79 -0.75 4.29 4.46 2bsaA1 GLU 301 HB2 0.06 0.06 -0.20 -0.04 2.09 1.97 2bsaA1 GLU 301 HB3 0.04 -0.01 0.22 -0.04 1.99 2.20 2bsaA1 GLU 301 HG2 0.01 -0.06 -0.09 -0.04 2.34 2.17 2bsaA1 GLU 301 HG3 0.03 0.01 0.05 -0.04 2.34 2.39 2bsaA1 THR 302 H 0.03 0.27 0.14 -0.55 8.28 8.16 2bsaA1 THR 302 HA 0.02 0.19 0.98 -0.75 4.39 4.83 2bsaA1 THR 302 HB 0.03 -0.08 -0.29 -0.04 4.32 3.94 2bsaA1 THR 302 HG23 0.04 -0.08 -0.32 -0.04 1.22 0.82 2bsaA1 SER 303 H 0.01 0.27 0.14 -0.55 8.46 8.34 2bsaA1 SER 303 HA -0.00 0.12 0.29 -0.75 4.49 4.15 2bsaA1 SER 303 HB2 -0.02 0.01 0.10 -0.04 3.95 4.01 2bsaA1 SER 303 HB3 -0.01 0.25 -0.01 -0.04 3.93 4.12