============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. PHE 10 1.000 -3.845 -14.985 22.671 -99.200 -91.000 TYR 22 0.840 12.989 -7.718 32.754 -99.200 -91.000 TYR 32 0.840 15.900 0.476 27.705 -99.200 -91.000 PHE 35 1.000 12.840 -10.639 26.723 -99.200 -91.000 TRP 52 1.040 -6.244 -10.180 15.782 -99.200 -91.000 TRP6 52 1.020 -5.218 -11.680 17.295 -99.200 -91.000 TYR 56 0.840 5.445 0.496 25.285 -99.200 -91.000 PHE 74 1.000 -17.018 -4.814 35.824 -99.200 -91.000 PHE 81 1.000 -20.360 -0.458 14.951 -99.200 -91.000 HIS 87 0.900 -10.113 4.673 27.365 -99.200 -91.000 TYR 91 0.840 -9.185 7.108 33.264 -99.200 -91.000 TYR 98 0.840 -4.848 1.133 41.200 -99.200 -91.000 PHE 102 1.000 3.029 -2.447 34.552 -99.200 -91.000 TYR 103 0.840 -7.350 0.508 35.103 -99.200 -91.000 TRP 115 1.040 -11.556 2.880 18.898 -99.200 -91.000 TRP6 115 1.020 -13.038 4.438 17.919 -99.200 -91.000 TYR 141 0.840 10.768 10.953 13.793 -99.200 -91.000 TRP 160 1.040 17.734 3.605 7.397 -99.200 -91.000 TRP6 160 1.020 15.889 2.394 6.536 -99.200 -91.000 PHE 165 1.000 12.485 6.302 5.224 -99.200 -91.000 PHE 168 1.000 17.790 11.166 8.002 -99.200 -91.000 PHE 170 1.000 21.491 13.870 17.599 -99.200 -91.000 HIS 194 0.900 16.191 8.223 25.549 -99.200 -91.000 TRP 195 1.040 11.759 11.566 29.515 -99.200 -91.000 TRP6 195 1.020 12.028 9.642 28.168 -99.200 -91.000 HIS 197 0.900 20.241 16.113 29.578 -99.200 -91.000 HIS 211 0.900 26.122 22.436 13.956 -99.200 -91.000 TRP 214 1.040 11.756 18.402 12.701 -99.200 -91.000 TRP6 214 1.020 11.533 16.093 12.273 -99.200 -91.000 PHE 215 1.000 11.348 16.132 16.879 -99.200 -91.000 TRP 245 1.040 2.685 13.188 28.619 -99.200 -91.000 TRP6 245 1.020 2.001 15.040 27.318 -99.200 -91.000 HIS 249 0.900 -8.385 14.084 32.096 -99.200 -91.000 HIS 267 0.900 3.386 3.282 27.059 -99.200 -91.000 PHE 273 1.000 -2.354 8.546 18.401 -99.200 -91.000 TYR 278 0.840 -6.198 20.309 25.591 -99.200 -91.000 HIS 280 0.900 -7.653 20.974 14.641 -99.200 -91.000 HIS 282 0.900 -5.144 24.806 23.947 -99.200 -91.000 HIS 283 0.900 -4.148 27.276 16.969 -99.200 -91.000 HIS 289 0.900 7.776 6.612 21.218 -99.200 -91.000 PHE 297 1.000 2.272 -0.910 20.058 -99.200 -91.000 HIS 314 0.900 3.635 7.191 13.340 -99.200 -91.000 PHE 316 1.000 10.957 3.016 9.163 -99.200 -91.000 HIS 318 0.900 16.410 2.177 11.967 -99.200 -91.000 PHE 321 1.000 7.099 -1.307 9.061 -99.200 -91.000 TYR 338 0.840 5.233 4.625 9.529 -99.200 -91.000 HIS 361 0.900 -2.699 -14.023 32.323 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ppgB1 SER 2 HA 0.10 -0.05 0.21 -0.75 4.49 4.00 2ppgB1 SER 2 HB2 0.05 -0.01 0.02 -0.04 3.95 3.97 2ppgB1 SER 2 HB3 0.03 -0.01 0.07 -0.04 3.93 3.98 2ppgB1 ASP 3 H 0.07 0.11 0.12 -0.55 8.40 8.15 2ppgB1 ASP 3 HA 0.01 0.10 0.64 -0.75 4.63 4.63 2ppgB1 ASP 3 HB2 0.02 0.09 0.10 -0.04 2.71 2.88 2ppgB1 ASP 3 HB3 -0.00 0.02 0.04 -0.04 2.70 2.72 2ppgB1 ARG 4 H -0.01 0.05 0.25 -0.55 8.46 8.20 2ppgB1 ARG 4 HA -0.03 0.26 0.94 -0.75 4.34 4.76 2ppgB1 ARG 4 HB2 -0.01 -0.09 0.01 -0.04 1.90 1.77 2ppgB1 ARG 4 HB3 -0.02 0.07 -0.17 -0.04 1.80 1.64 2ppgB1 ARG 4 HG2 0.00 -0.00 -0.39 -0.04 1.67 1.24 2ppgB1 ARG 4 HG3 0.01 0.01 -0.53 -0.04 1.67 1.12 2ppgB1 ARG 4 HD2 0.00 -0.02 -0.05 -0.04 3.22 3.11 2ppgB1 ARG 4 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2ppgB1 VAL 5 H -0.04 0.68 0.20 -0.55 8.24 8.53 2ppgB1 VAL 5 HA -0.05 0.02 0.46 -0.75 4.13 3.80 2ppgB1 VAL 5 HB -0.03 0.00 0.20 -0.04 2.12 2.25 2ppgB1 VAL 5 HG13 -0.04 0.00 -0.28 -0.04 0.97 0.61 2ppgB1 VAL 5 HG23 -0.06 0.04 -0.06 -0.04 0.95 0.84 2ppgB1 LYS 6 H -0.04 0.60 0.56 -0.55 8.42 8.97 2ppgB1 LYS 6 HA -0.03 0.15 0.89 -0.75 4.32 4.57 2ppgB1 LYS 6 HB2 -0.03 -0.08 -0.10 -0.04 1.87 1.62 2ppgB1 LYS 6 HB3 -0.03 0.09 -0.19 -0.04 1.79 1.61 2ppgB1 LYS 6 HG2 -0.03 -0.01 -0.22 -0.04 1.46 1.16 2ppgB1 LYS 6 HG3 -0.02 -0.01 0.04 -0.04 1.46 1.42 2ppgB1 LYS 6 HD2 -0.02 -0.03 0.01 -0.04 1.69 1.61 2ppgB1 LYS 6 HD3 -0.02 0.06 -0.16 -0.04 1.68 1.52 2ppgB1 LYS 6 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 2ppgB1 LYS 6 HE3 -0.02 -0.03 -0.09 -0.04 2.99 2.81 2ppgB1 LYS 7 H -0.05 0.39 0.30 -0.55 8.42 8.50 2ppgB1 LYS 7 HA -0.04 0.14 0.83 -0.75 4.32 4.49 2ppgB1 LYS 7 HB2 -0.03 0.13 -0.20 -0.04 1.87 1.73 2ppgB1 LYS 7 HB3 -0.04 -0.05 -0.14 -0.04 1.79 1.52 2ppgB1 LYS 7 HG2 -0.04 -0.02 -0.33 -0.04 1.46 1.02 2ppgB1 LYS 7 HG3 -0.03 0.02 -0.07 -0.04 1.46 1.34 2ppgB1 LYS 7 HD2 -0.02 0.03 -0.09 -0.04 1.69 1.56 2ppgB1 LYS 7 HD3 -0.03 -0.04 -0.09 -0.04 1.68 1.48 2ppgB1 LYS 7 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.83 2ppgB1 LYS 7 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.89 2ppgB1 ILE 8 H -0.05 0.26 0.15 -0.55 8.25 8.06 2ppgB1 ILE 8 HA -0.07 0.30 1.10 -0.75 4.18 4.76 2ppgB1 ILE 8 HB -0.04 -0.02 0.08 -0.04 1.89 1.88 2ppgB1 ILE 8 HG12 -0.04 0.03 -0.10 -0.04 1.49 1.34 2ppgB1 ILE 8 HG13 -0.04 -0.10 -0.56 -0.04 1.21 0.46 2ppgB1 ILE 8 HG23 -0.03 -0.01 -0.25 -0.04 0.93 0.60 2ppgB1 ILE 8 HD13 -0.02 0.02 -0.14 -0.04 0.88 0.70 2ppgB1 GLU 9 H -0.07 0.71 0.37 -0.55 8.60 9.07 2ppgB1 GLU 9 HA -0.16 0.16 1.01 -0.75 4.29 4.54 2ppgB1 GLU 9 HB2 0.01 -0.01 0.08 -0.04 2.09 2.13 2ppgB1 GLU 9 HB3 -0.57 0.02 0.01 -0.04 1.99 1.40 2ppgB1 GLU 9 HG2 -0.10 0.02 -0.01 -0.04 2.34 2.21 2ppgB1 GLU 9 HG3 -0.05 -0.06 -0.36 -0.04 2.34 1.82 2ppgB1 SER 10 H -0.29 0.15 0.22 -0.55 8.46 8.00 2ppgB1 SER 10 HA -0.01 0.31 1.13 -0.75 4.49 5.17 2ppgB1 SER 10 HB2 -0.01 0.08 0.01 -0.04 3.95 3.99 2ppgB1 SER 10 HB3 -0.03 -0.02 -0.09 -0.04 3.93 3.75 2ppgB1 PHE 11 H 0.24 0.71 0.39 -0.55 8.34 9.13 2ppgB1 PHE 11 HA 0.11 0.24 0.95 -0.75 4.62 5.17 2ppgB1 PHE 11 HB2 0.16 -0.10 -0.11 -0.04 3.15 3.05 2ppgB1 PHE 11 HB3 0.11 0.08 -0.06 -0.04 3.06 3.14 2ppgB1 PHE 11 HD2 0.15 0.02 -0.45 -0.04 7.28 6.97 2ppgB1 PHE 11 HE2 0.04 0.00 -0.15 -0.04 7.38 7.23 2ppgB1 PHE 11 HZ 0.05 0.00 -0.11 -0.04 7.32 7.22 2ppgB1 THR 12 H 0.23 0.54 0.32 -0.55 8.28 8.82 2ppgB1 THR 12 HA 0.16 0.29 1.03 -0.75 4.39 5.12 2ppgB1 THR 12 HB 0.12 0.02 0.04 -0.04 4.32 4.46 2ppgB1 THR 12 HG23 0.12 -0.01 -0.10 -0.04 1.22 1.19 2ppgB1 LEU 13 H 0.10 0.50 0.26 -0.55 8.37 8.69 2ppgB1 LEU 13 HA 0.04 0.23 0.67 -0.75 4.35 4.53 2ppgB1 LEU 13 HB2 0.01 0.02 -0.08 -0.04 1.64 1.55 2ppgB1 LEU 13 HB3 0.02 -0.13 0.11 -0.04 1.64 1.60 2ppgB1 LEU 13 HG -0.01 -0.02 -0.25 -0.04 1.64 1.32 2ppgB1 LEU 13 HD13 -0.04 0.03 -0.08 -0.04 0.93 0.80 2ppgB1 LEU 13 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 2ppgB1 THR 14 H 0.02 0.29 0.01 -0.55 8.28 8.06 2ppgB1 THR 14 HA 0.09 0.29 1.05 -0.75 4.39 5.06 2ppgB1 THR 14 HB -0.04 0.01 0.16 -0.04 4.32 4.41 2ppgB1 THR 14 HG23 -0.18 -0.00 -0.14 -0.04 1.22 0.86 2ppgB1 LEU 15 H 0.07 0.50 0.21 -0.55 8.37 8.61 2ppgB1 LEU 15 HA 0.01 0.22 1.02 -0.75 4.35 4.85 2ppgB1 LEU 15 HB2 0.02 -0.07 0.06 -0.04 1.64 1.61 2ppgB1 LEU 15 HB3 0.02 0.12 -0.03 -0.04 1.64 1.72 2ppgB1 LEU 15 HG -0.02 0.02 -0.04 -0.04 1.64 1.57 2ppgB1 LEU 15 HD13 -0.01 0.03 0.01 -0.04 0.93 0.92 2ppgB1 LEU 15 HD23 -0.02 -0.04 -0.19 -0.04 0.89 0.59 2ppgB1 PRO 16 HA 0.11 0.09 0.80 -0.51 4.44 4.92 2ppgB1 PRO 16 HB2 0.03 -0.02 0.03 -0.04 2.28 2.28 2ppgB1 PRO 16 HB3 0.02 0.05 0.11 -0.04 2.02 2.16 2ppgB1 PRO 16 HG2 0.01 0.02 0.07 -0.04 2.03 2.09 2ppgB1 PRO 16 HG3 -0.00 0.05 0.09 -0.04 2.03 2.12 2ppgB1 PRO 16 HD2 0.01 0.08 0.27 -0.04 3.68 3.99 2ppgB1 PRO 16 HD3 -0.00 0.25 0.24 -0.04 3.65 4.09 2ppgB1 ARG 17 H 0.08 0.22 0.12 -0.55 8.46 8.33 2ppgB1 ARG 17 HA 0.03 0.26 0.68 -0.75 4.34 4.55 2ppgB1 ARG 17 HB2 0.04 0.06 0.02 -0.04 1.90 1.99 2ppgB1 ARG 17 HB3 0.02 0.02 0.04 -0.04 1.80 1.84 2ppgB1 ARG 17 HG2 0.01 0.05 -0.08 -0.04 1.67 1.61 2ppgB1 ARG 17 HG3 0.04 -0.03 -0.31 -0.04 1.67 1.33 2ppgB1 ARG 17 HD2 0.01 -0.02 -0.22 -0.04 3.22 2.95 2ppgB1 ARG 17 HD3 0.03 -0.01 -0.28 -0.04 3.22 2.92 2ppgB1 PRO 31 HA 0.08 -0.04 0.05 -0.51 4.44 4.03 2ppgB1 PRO 31 HB2 0.05 0.04 -0.03 -0.04 2.28 2.30 2ppgB1 PRO 31 HB3 0.05 -0.02 0.02 -0.04 2.02 2.03 2ppgB1 PRO 31 HG2 0.04 -0.00 0.08 -0.04 2.03 2.10 2ppgB1 PRO 31 HG3 0.04 0.00 0.04 -0.04 2.03 2.07 2ppgB1 PRO 31 HD2 0.04 -0.00 0.05 -0.04 3.68 3.73 2ppgB1 PRO 31 HD3 0.05 -0.03 0.05 -0.04 3.65 3.67 2ppgB1 ASN 32 H 0.10 0.55 0.14 -0.55 8.53 8.78 2ppgB1 ASN 32 HA 0.06 0.26 0.85 -0.75 4.76 5.17 2ppgB1 ASN 32 HB2 0.07 -0.09 0.22 -0.04 2.88 3.04 2ppgB1 ASN 32 HB3 0.08 0.08 0.07 -0.04 2.79 2.98 2ppgB1 ASN 32 HD21 0.21 -0.00 0.03 -0.04 7.03 7.23 2ppgB1 ASN 32 HD22 0.11 0.05 0.06 -0.04 7.74 7.91 2ppgB1 GLY 33 H 0.06 0.12 0.17 -0.55 8.43 8.24 2ppgB1 GLY 33 HA2 0.03 0.16 0.44 -0.51 4.01 4.13 2ppgB1 GLY 33 HA3 0.04 0.04 0.38 -0.51 4.01 3.96 2ppgB1 ARG 34 H 0.06 0.07 0.05 -0.55 8.46 8.08 2ppgB1 ARG 34 HA -0.01 0.17 0.37 -0.75 4.34 4.12 2ppgB1 ARG 34 HB2 0.10 -0.06 0.10 -0.04 1.90 2.00 2ppgB1 ARG 34 HB3 -0.08 0.05 0.17 -0.04 1.80 1.90 2ppgB1 ARG 34 HG2 0.03 0.06 0.05 -0.04 1.67 1.77 2ppgB1 ARG 34 HG3 0.05 -0.05 0.02 -0.04 1.67 1.65 2ppgB1 ARG 34 HD2 0.12 -0.03 0.04 -0.04 3.22 3.31 2ppgB1 ARG 34 HD3 0.16 0.00 0.03 -0.04 3.22 3.37 2ppgB1 GLY 35 H 0.02 0.23 -1.01 -0.55 8.43 7.13 2ppgB1 GLY 35 HA2 0.07 0.11 0.21 -0.51 4.01 3.89 2ppgB1 GLY 35 HA3 0.16 0.11 0.51 -0.51 4.01 4.28 2ppgB1 TYR 36 H 0.09 -0.06 -0.20 -0.55 8.29 7.58 2ppgB1 TYR 36 HA 0.04 0.49 1.12 -0.75 4.56 5.45 2ppgB1 TYR 36 HB2 0.06 -0.15 0.04 -0.04 3.06 2.96 2ppgB1 TYR 36 HB3 0.04 0.05 -0.06 -0.04 2.98 2.96 2ppgB1 TYR 36 HD2 0.03 0.03 -0.21 -0.04 7.15 6.96 2ppgB1 TYR 36 HE2 0.06 0.12 0.02 -0.04 6.85 7.01 2ppgB1 LEU 37 H 0.20 0.72 0.34 -0.55 8.37 9.07 2ppgB1 LEU 37 HA 0.11 0.16 0.91 -0.75 4.35 4.77 2ppgB1 LEU 37 HB2 0.09 0.03 0.09 -0.04 1.64 1.80 2ppgB1 LEU 37 HB3 0.09 -0.02 -0.01 -0.04 1.64 1.65 2ppgB1 LEU 37 HG 0.12 0.06 -0.12 -0.04 1.64 1.66 2ppgB1 LEU 37 HD13 0.14 -0.02 -0.32 -0.04 0.93 0.70 2ppgB1 LEU 37 HD23 0.03 0.01 -0.09 -0.04 0.89 0.79 2ppgB1 VAL 38 H 0.09 0.24 0.07 -0.55 8.24 8.09 2ppgB1 VAL 38 HA 0.13 0.38 1.00 -0.75 4.13 4.88 2ppgB1 VAL 38 HB 0.05 -0.04 0.03 -0.04 2.12 2.12 2ppgB1 VAL 38 HG13 0.02 -0.01 -0.53 -0.04 0.97 0.42 2ppgB1 VAL 38 HG23 0.03 -0.02 -0.28 -0.04 0.95 0.63 2ppgB1 ARG 39 H 0.31 0.40 0.12 -0.55 8.46 8.74 2ppgB1 ARG 39 HA 0.08 0.11 0.56 -0.75 4.34 4.34 2ppgB1 ARG 39 HB2 0.36 0.04 0.11 -0.04 1.90 2.37 2ppgB1 ARG 39 HB3 0.10 -0.05 -0.02 -0.04 1.80 1.79 2ppgB1 ARG 39 HG2 0.01 0.02 -0.02 -0.04 1.67 1.63 2ppgB1 ARG 39 HG3 -0.03 0.03 -0.05 -0.04 1.67 1.57 2ppgB1 ARG 39 HD2 -0.25 0.01 -0.04 -0.04 3.22 2.90 2ppgB1 ARG 39 HD3 -0.06 0.02 -0.03 -0.04 3.22 3.10 2ppgB1 LYS 40 H 0.05 0.22 0.12 -0.55 8.42 8.26 2ppgB1 LYS 40 HA 0.05 0.09 0.62 -0.75 4.32 4.32 2ppgB1 LYS 40 HB2 0.03 0.02 0.20 -0.04 1.87 2.09 2ppgB1 LYS 40 HB3 0.03 0.03 0.19 -0.04 1.79 1.99 2ppgB1 LYS 40 HG2 0.03 0.00 -0.08 -0.04 1.46 1.38 2ppgB1 LYS 40 HG3 0.05 0.14 -0.05 -0.04 1.46 1.55 2ppgB1 LYS 40 HD2 0.03 0.03 0.03 -0.04 1.69 1.74 2ppgB1 LYS 40 HD3 0.03 -0.01 0.06 -0.04 1.68 1.72 2ppgB1 LYS 40 HE2 0.02 -0.01 0.05 -0.04 2.99 3.02 2ppgB1 LYS 40 HE3 0.02 -0.01 0.01 -0.04 2.99 2.98 2ppgB1 ALA 41 H 0.07 -0.16 -0.03 -0.55 8.40 7.74 2ppgB1 ALA 41 HA 0.03 0.19 0.56 -0.75 4.34 4.37 2ppgB1 ALA 41 HB3 0.03 0.04 0.05 -0.04 1.41 1.49 2ppgB1 ASN 42 H 0.09 -0.28 0.22 -0.55 8.53 8.02 2ppgB1 ASN 42 HA 0.10 0.23 0.56 -0.75 4.76 4.90 2ppgB1 ASN 42 HB2 0.16 -0.02 0.15 -0.04 2.88 3.12 2ppgB1 ASN 42 HB3 0.36 0.27 0.12 -0.04 2.79 3.49 2ppgB1 ASN 42 HD21 0.45 0.00 -0.04 -0.04 7.03 7.40 2ppgB1 ASN 42 HD22 0.76 0.08 -0.03 -0.04 7.74 8.52 2ppgB1 ARG 43 H 0.06 -0.11 0.29 -0.55 8.46 8.14 2ppgB1 ARG 43 HA 0.03 0.13 0.29 -0.75 4.34 4.03 2ppgB1 ARG 43 HB2 -0.00 0.09 -0.22 -0.04 1.90 1.73 2ppgB1 ARG 43 HB3 -0.01 -0.02 0.20 -0.04 1.80 1.93 2ppgB1 ARG 43 HG2 0.01 0.00 -0.00 -0.04 1.67 1.64 2ppgB1 ARG 43 HG3 0.02 -0.05 -0.03 -0.04 1.67 1.57 2ppgB1 ARG 43 HD2 0.01 0.01 -0.07 -0.04 3.22 3.12 2ppgB1 ARG 43 HD3 0.01 0.01 -0.17 -0.04 3.22 3.03 2ppgB1 THR 44 H 0.06 0.01 -0.20 -0.55 8.28 7.60 2ppgB1 THR 44 HA -0.12 0.10 0.49 -0.75 4.39 4.11 2ppgB1 THR 44 HB -0.03 -0.08 0.02 -0.04 4.32 4.19 2ppgB1 THR 44 HG23 -0.47 0.04 -0.08 -0.04 1.22 0.68 2ppgB1 VAL 45 H -0.19 0.09 0.19 -0.55 8.24 7.77 2ppgB1 VAL 45 HA -0.03 0.24 0.78 -0.75 4.13 4.36 2ppgB1 VAL 45 HB -0.13 -0.01 0.07 -0.04 2.12 2.02 2ppgB1 VAL 45 HG13 -0.22 -0.02 -0.01 -0.04 0.97 0.68 2ppgB1 VAL 45 HG23 -0.17 0.00 -0.10 -0.04 0.95 0.63 2ppgB1 TYR 46 H 0.15 0.87 0.45 -0.55 8.29 9.21 2ppgB1 TYR 46 HA 0.04 0.17 0.86 -0.75 4.56 4.88 2ppgB1 TYR 46 HB2 0.04 -0.10 0.00 -0.04 3.06 2.96 2ppgB1 TYR 46 HB3 0.02 0.16 0.02 -0.04 2.98 3.13 2ppgB1 TYR 46 HD2 0.04 -0.03 -0.04 -0.04 7.15 7.08 2ppgB1 TYR 46 HE2 0.09 -0.07 -0.03 -0.04 6.85 6.80 2ppgB1 PRO 47 HA -0.12 0.31 1.01 -0.51 4.44 5.12 2ppgB1 PRO 47 HB2 -1.32 0.06 0.13 -0.04 2.28 1.10 2ppgB1 PRO 47 HB3 -0.38 0.12 0.21 -0.04 2.02 1.93 2ppgB1 PRO 47 HG2 -0.13 0.06 0.23 -0.04 2.03 2.14 2ppgB1 PRO 47 HG3 0.00 0.06 0.23 -0.04 2.03 2.28 2ppgB1 PRO 47 HD2 0.17 0.06 0.29 -0.04 3.68 4.16 2ppgB1 PRO 47 HD3 0.10 0.08 0.09 -0.04 3.65 3.88 2ppgB1 THR 48 H -0.28 0.49 0.26 -0.55 8.28 8.20 2ppgB1 THR 48 HA -0.04 0.15 0.74 -0.75 4.39 4.49 2ppgB1 THR 48 HB 0.06 -0.03 0.38 -0.04 4.32 4.69 2ppgB1 THR 48 HG23 0.04 -0.00 -0.15 -0.04 1.22 1.07 2ppgB1 PHE 49 H -0.41 0.46 -0.42 -0.55 8.34 7.41 2ppgB1 PHE 49 HA 0.01 -0.04 0.56 -0.75 4.62 4.40 2ppgB1 PHE 49 HB2 0.01 0.20 -0.02 -0.04 3.15 3.29 2ppgB1 PHE 49 HB3 0.00 0.05 -0.05 -0.04 3.06 3.02 2ppgB1 PHE 49 HD2 -0.00 0.06 -0.42 -0.04 7.28 6.88 2ppgB1 PHE 49 HE2 -0.07 0.05 -0.00 -0.04 7.38 7.32 2ppgB1 PHE 49 HZ -0.15 0.01 0.02 -0.04 7.32 7.15 2ppgB1 ASP 50 H 0.19 0.78 0.26 -0.55 8.40 9.09 2ppgB1 ASP 50 HA 0.06 0.10 0.90 -0.75 4.63 4.95 2ppgB1 ASP 50 HB2 0.06 0.05 0.07 -0.04 2.71 2.85 2ppgB1 ASP 50 HB3 0.03 -0.07 -0.06 -0.04 2.70 2.57 2ppgB1 ARG 51 H 0.10 0.20 0.14 -0.55 8.46 8.35 2ppgB1 ARG 51 HA 0.14 0.42 0.94 -0.75 4.34 5.08 2ppgB1 ARG 51 HB2 0.44 0.01 -0.28 -0.04 1.90 2.02 2ppgB1 ARG 51 HB3 0.27 0.04 -0.10 -0.04 1.80 1.98 2ppgB1 ARG 51 HG2 0.18 -0.05 -0.17 -0.04 1.67 1.59 2ppgB1 ARG 51 HG3 0.15 0.05 -0.05 -0.04 1.67 1.79 2ppgB1 ARG 51 HD2 0.16 -0.08 -0.07 -0.04 3.22 3.18 2ppgB1 ARG 51 HD3 0.17 -0.03 -0.09 -0.04 3.22 3.23 2ppgB1 SER 52 H 0.09 0.40 0.28 -0.55 8.46 8.68 2ppgB1 SER 52 HA 0.13 0.02 0.58 -0.75 4.49 4.46 2ppgB1 SER 52 HB2 0.15 0.22 0.21 -0.04 3.95 4.49 2ppgB1 SER 52 HB3 0.05 0.01 -0.03 -0.04 3.93 3.92 2ppgB1 VAL 53 H 0.17 0.57 0.11 -0.55 8.24 8.54 2ppgB1 VAL 53 HA 0.16 0.33 1.10 -0.75 4.13 4.96 2ppgB1 VAL 53 HB 0.16 0.01 0.08 -0.04 2.12 2.33 2ppgB1 VAL 53 HG13 0.12 -0.01 -0.16 -0.04 0.97 0.88 2ppgB1 VAL 53 HG23 0.14 -0.02 0.01 -0.04 0.95 1.03 2ppgB1 LEU 54 H 0.24 0.52 0.23 -0.55 8.37 8.82 2ppgB1 LEU 54 HA 0.24 0.22 1.18 -0.75 4.35 5.24 2ppgB1 LEU 54 HB2 0.30 -0.02 -0.03 -0.04 1.64 1.84 2ppgB1 LEU 54 HB3 0.44 0.07 0.01 -0.04 1.64 2.12 2ppgB1 LEU 54 HG 0.11 -0.02 -0.02 -0.04 1.64 1.67 2ppgB1 LEU 54 HD13 0.06 -0.04 -0.35 -0.04 0.93 0.55 2ppgB1 LEU 54 HD23 -0.11 0.01 -0.08 -0.04 0.89 0.67 2ppgB1 VAL 55 H 0.33 0.74 0.36 -0.55 8.24 9.11 2ppgB1 VAL 55 HA 0.20 0.28 1.11 -0.75 4.13 4.97 2ppgB1 VAL 55 HB 0.14 -0.07 -0.09 -0.04 2.12 2.06 2ppgB1 VAL 55 HG13 0.02 0.00 -0.30 -0.04 0.97 0.65 2ppgB1 VAL 55 HG23 0.08 -0.00 -0.25 -0.04 0.95 0.74 2ppgB1 ARG 56 H 0.06 0.79 0.35 -0.55 8.46 9.10 2ppgB1 ARG 56 HA -0.79 0.30 1.05 -0.75 4.34 4.15 2ppgB1 ARG 56 HB2 -0.80 -0.02 -0.04 -0.04 1.90 1.01 2ppgB1 ARG 56 HB3 -0.02 -0.07 0.13 -0.04 1.80 1.80 2ppgB1 ARG 56 HG2 -0.52 0.00 -0.21 -0.04 1.67 0.91 2ppgB1 ARG 56 HG3 -1.56 0.03 -0.01 -0.04 1.67 0.09 2ppgB1 ARG 56 HD2 -0.11 0.00 -0.07 -0.04 3.22 3.00 2ppgB1 ARG 56 HD3 -0.05 -0.05 -0.10 -0.04 3.22 2.98 2ppgB1 ILE 57 H -0.36 0.64 0.29 -0.55 8.25 8.26 2ppgB1 ILE 57 HA -0.12 0.33 1.23 -0.75 4.18 4.87 2ppgB1 ILE 57 HB -0.11 -0.06 0.06 -0.04 1.89 1.73 2ppgB1 ILE 57 HG12 -0.06 0.05 -0.06 -0.04 1.49 1.38 2ppgB1 ILE 57 HG13 -0.07 -0.10 -0.49 -0.04 1.21 0.51 2ppgB1 ILE 57 HG23 -0.08 0.00 -0.20 -0.04 0.93 0.62 2ppgB1 ILE 57 HD13 -0.02 -0.02 -0.15 -0.04 0.88 0.65 2ppgB1 GLU 58 H -0.10 0.54 0.32 -0.55 8.60 8.82 2ppgB1 GLU 58 HA -0.10 0.39 1.10 -0.75 4.29 4.92 2ppgB1 GLU 58 HB2 -0.09 -0.02 -0.04 -0.04 2.09 1.90 2ppgB1 GLU 58 HB3 -0.06 -0.07 0.07 -0.04 1.99 1.89 2ppgB1 GLU 58 HG2 -0.04 0.17 -0.12 -0.04 2.34 2.31 2ppgB1 GLU 58 HG3 -0.05 0.04 -0.04 -0.04 2.34 2.24 2ppgB1 THR 59 H -0.06 0.49 0.26 -0.55 8.28 8.42 2ppgB1 THR 59 HA -0.05 0.08 1.02 -0.75 4.39 4.69 2ppgB1 THR 59 HB -0.04 -0.01 0.03 -0.04 4.32 4.26 2ppgB1 THR 59 HG23 -0.07 0.04 -0.25 -0.04 1.22 0.90 2ppgB1 GLU 60 H -0.02 0.64 0.31 -0.55 8.60 8.98 2ppgB1 GLU 60 HA -0.02 0.08 0.42 -0.75 4.29 4.02 2ppgB1 GLU 60 HB2 -0.01 -0.08 0.17 -0.04 2.09 2.13 2ppgB1 GLU 60 HB3 -0.01 0.04 0.09 -0.04 1.99 2.07 2ppgB1 GLU 60 HG2 -0.02 0.16 0.21 -0.04 2.34 2.65 2ppgB1 GLU 60 HG3 -0.01 0.04 0.09 -0.04 2.34 2.42 2ppgB1 ASN 61 H -0.01 0.02 -0.15 -0.55 8.53 7.84 2ppgB1 ASN 61 HA -0.00 0.22 0.66 -0.75 4.76 4.88 2ppgB1 ASN 61 HB2 0.00 -0.03 0.06 -0.04 2.88 2.88 2ppgB1 ASN 61 HB3 0.00 -0.01 0.05 -0.04 2.79 2.80 2ppgB1 ASN 61 HD21 0.01 -0.01 0.05 -0.04 7.03 7.04 2ppgB1 ASN 61 HD22 0.00 0.05 0.20 -0.04 7.74 7.95 2ppgB1 GLY 62 H -0.02 0.53 -0.51 -0.55 8.43 7.89 2ppgB1 GLY 62 HA2 -0.02 0.06 0.25 -0.51 4.01 3.79 2ppgB1 GLY 62 HA3 -0.01 0.08 0.25 -0.51 4.01 3.82 2ppgB1 ALA 63 H -0.02 -0.07 -0.20 -0.55 8.40 7.56 2ppgB1 ALA 63 HA -0.01 0.18 0.74 -0.75 4.34 4.50 2ppgB1 ALA 63 HB3 -0.02 0.01 -0.01 -0.04 1.41 1.35 2ppgB1 VAL 64 H -0.01 0.22 0.16 -0.55 8.24 8.05 2ppgB1 VAL 64 HA -0.14 0.29 1.11 -0.75 4.13 4.64 2ppgB1 VAL 64 HB 0.02 -0.02 0.09 -0.04 2.12 2.17 2ppgB1 VAL 64 HG13 -0.38 -0.02 -0.20 -0.04 0.97 0.33 2ppgB1 VAL 64 HG23 -0.06 0.02 -0.21 -0.04 0.95 0.66 2ppgB1 GLY 65 H -0.20 0.70 0.38 -0.55 8.43 8.76 2ppgB1 GLY 65 HA2 0.01 0.12 0.92 -0.51 4.01 4.55 2ppgB1 GLY 65 HA3 -0.06 0.11 0.43 -0.51 4.01 3.98 2ppgB1 TRP 66 H 0.22 0.18 0.27 -0.55 7.97 8.09 2ppgB1 TRP 66 HA 0.05 0.37 1.20 -0.75 4.62 5.49 2ppgB1 TRP 66 HB2 0.02 -0.00 0.16 -0.04 3.23 3.36 2ppgB1 TRP 66 HB3 0.02 -0.02 0.05 -0.04 3.23 3.24 2ppgB1 TRP 66 HD1 0.00 0.03 -0.08 -0.04 7.22 7.13 2ppgB1 TRP 66 HE1 -0.01 0.02 -0.07 -0.04 10.20 10.10 2ppgB1 TRP 66 HE3 0.04 0.06 0.02 -0.04 7.59 7.67 2ppgB1 TRP 66 HZ2 -0.06 0.01 -0.05 -0.04 7.44 7.30 2ppgB1 TRP 66 HZ3 -0.09 -0.05 -0.21 -0.04 7.13 6.74 2ppgB1 TRP 66 HH2 -0.28 0.01 -0.08 -0.04 7.19 6.80 2ppgB1 GLY 67 H 0.31 0.72 0.44 -0.55 8.43 9.36 2ppgB1 GLY 67 HA2 0.20 0.09 0.85 -0.51 4.01 4.64 2ppgB1 GLY 67 HA3 0.17 0.32 0.43 -0.51 4.01 4.43 2ppgB1 GLU 68 H 0.22 0.29 0.26 -0.55 8.60 8.82 2ppgB1 GLU 68 HA 0.22 0.35 0.98 -0.75 4.29 5.09 2ppgB1 GLU 68 HB2 0.11 -0.02 -0.23 -0.04 2.09 1.92 2ppgB1 GLU 68 HB3 0.28 -0.22 0.07 -0.04 1.99 2.07 2ppgB1 GLU 68 HG2 0.23 0.23 0.16 -0.04 2.34 2.93 2ppgB1 GLU 68 HG3 0.09 0.09 0.01 -0.04 2.34 2.49 2ppgB1 THR 69 H 0.25 0.71 0.42 -0.55 8.28 9.11 2ppgB1 THR 69 HA 0.09 0.13 0.49 -0.75 4.39 4.34 2ppgB1 THR 69 HB 0.13 -0.01 0.10 -0.04 4.32 4.51 2ppgB1 THR 69 HG23 0.15 0.05 -0.12 -0.04 1.22 1.25 2ppgB1 TYR 70 H 0.24 0.23 0.15 -0.55 8.29 8.35 2ppgB1 TYR 70 HA 0.09 0.06 0.56 -0.75 4.56 4.52 2ppgB1 TYR 70 HB2 -0.05 0.05 0.14 -0.04 3.06 3.15 2ppgB1 TYR 70 HB3 0.01 -0.08 0.04 -0.04 2.98 2.91 2ppgB1 TYR 70 HD2 -0.30 -0.03 -0.02 -0.04 7.15 6.75 2ppgB1 TYR 70 HE2 -0.38 0.01 -0.07 -0.04 6.85 6.36 2ppgB1 GLY 71 H 0.15 0.23 0.31 -0.55 8.43 8.58 2ppgB1 GLY 71 HA2 0.20 0.15 0.49 -0.51 4.01 4.34 2ppgB1 GLY 71 HA3 0.17 -0.03 0.08 -0.51 4.01 3.73 2ppgB1 LEU 72 H 0.22 -0.01 0.15 -0.55 8.37 8.18 2ppgB1 LEU 72 HA 0.14 0.12 0.43 -0.75 4.35 4.29 2ppgB1 LEU 72 HB2 0.24 -0.09 0.20 -0.04 1.64 1.95 2ppgB1 LEU 72 HB3 0.13 0.06 -0.00 -0.04 1.64 1.79 2ppgB1 LEU 72 HG 0.11 0.07 0.15 -0.04 1.64 1.94 2ppgB1 LEU 72 HD13 0.05 -0.02 0.15 -0.04 0.93 1.08 2ppgB1 LEU 72 HD23 0.26 -0.01 0.09 -0.04 0.89 1.19 2ppgB1 VAL 73 H 0.20 0.11 -0.16 -0.55 8.24 7.84 2ppgB1 VAL 73 HA 0.33 0.20 0.83 -0.75 4.13 4.74 2ppgB1 VAL 73 HB 0.08 -0.03 -0.01 -0.04 2.12 2.11 2ppgB1 VAL 73 HG13 -0.12 0.00 -0.12 -0.04 0.97 0.69 2ppgB1 VAL 73 HG23 -0.09 0.01 -0.25 -0.04 0.95 0.57 2ppgB1 ALA 74 H 0.29 0.16 0.06 -0.55 8.40 8.37 2ppgB1 ALA 74 HA 0.15 0.03 0.34 -0.75 4.34 4.11 2ppgB1 ALA 74 HB3 0.05 0.02 0.03 -0.04 1.41 1.47 2ppgB1 PRO 75 HA 0.19 0.10 0.39 -0.51 4.44 4.61 2ppgB1 PRO 75 HB2 0.13 0.05 -0.09 -0.04 2.28 2.33 2ppgB1 PRO 75 HB3 0.18 0.04 0.01 -0.04 2.02 2.20 2ppgB1 PRO 75 HG2 0.14 -0.00 -0.03 -0.04 2.03 2.09 2ppgB1 PRO 75 HG3 0.19 0.17 -0.05 -0.04 2.03 2.29 2ppgB1 PRO 75 HD2 0.20 0.02 0.06 -0.04 3.68 3.91 2ppgB1 PRO 75 HD3 0.25 0.19 -0.38 -0.04 3.65 3.67 2ppgB1 ARG 76 H 0.08 0.06 -0.29 -0.55 8.46 7.76 2ppgB1 ARG 76 HA -0.07 0.13 0.36 -0.75 4.34 4.02 2ppgB1 ARG 76 HB2 0.06 -0.06 0.01 -0.04 1.90 1.86 2ppgB1 ARG 76 HB3 0.10 0.06 0.03 -0.04 1.80 1.95 2ppgB1 ARG 76 HG2 0.15 0.05 -0.04 -0.04 1.67 1.78 2ppgB1 ARG 76 HG3 0.10 -0.04 -0.01 -0.04 1.67 1.67 2ppgB1 ARG 76 HD2 0.19 0.03 0.01 -0.04 3.22 3.40 2ppgB1 ARG 76 HD3 0.13 0.05 -0.01 -0.04 3.22 3.34 2ppgB1 ALA 77 H -0.02 0.18 -0.38 -0.55 8.40 7.63 2ppgB1 ALA 77 HA -0.10 0.05 0.50 -0.75 4.34 4.05 2ppgB1 ALA 77 HB3 -0.35 0.01 0.08 -0.04 1.41 1.11 2ppgB1 THR 78 H 0.09 0.21 -0.08 -0.55 8.28 7.96 2ppgB1 THR 78 HA 0.11 0.01 0.28 -0.75 4.39 4.04 2ppgB1 THR 78 HB 0.13 0.19 0.13 -0.04 4.32 4.72 2ppgB1 THR 78 HG23 0.12 0.00 0.02 -0.04 1.22 1.32 2ppgB1 GLU 80 HA 0.01 -0.11 0.38 -0.75 4.29 3.82 2ppgB1 GLU 80 HB2 -0.01 0.14 0.20 -0.04 2.09 2.38 2ppgB1 GLU 80 HB3 -0.04 0.11 0.15 -0.04 1.99 2.16 2ppgB1 GLU 80 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.29 2ppgB1 GLU 80 HG3 0.01 -0.05 -0.15 -0.04 2.34 2.10 2ppgB1 ILE 81 H -0.03 0.68 -0.62 -0.55 8.25 7.74 2ppgB1 ILE 81 HA 0.02 -0.03 0.35 -0.75 4.18 3.77 2ppgB1 ILE 81 HB 0.03 0.17 0.17 -0.04 1.89 2.22 2ppgB1 ILE 81 HG12 0.03 -0.06 -0.01 -0.04 1.49 1.41 2ppgB1 ILE 81 HG13 -0.01 0.23 -0.01 -0.04 1.21 1.38 2ppgB1 ILE 81 HG23 0.07 -0.02 -0.07 -0.04 0.93 0.87 2ppgB1 ILE 81 HD13 0.12 -0.03 -0.18 -0.04 0.88 0.75 2ppgB1 ILE 82 H -0.02 0.62 0.20 -0.55 8.25 8.50 2ppgB1 ILE 82 HA 0.00 -0.00 0.50 -0.75 4.18 3.93 2ppgB1 ILE 82 HB -0.03 0.04 -0.05 -0.04 1.89 1.81 2ppgB1 ILE 82 HG12 0.01 0.02 0.00 -0.04 1.49 1.47 2ppgB1 ILE 82 HG13 0.00 0.09 0.09 -0.04 1.21 1.35 2ppgB1 ILE 82 HG23 -0.00 -0.01 -0.26 -0.04 0.93 0.62 2ppgB1 ILE 82 HD13 0.03 -0.02 -0.07 -0.04 0.88 0.79 2ppgB1 ASP 83 H -0.01 0.20 -0.21 -0.55 8.40 7.83 2ppgB1 ASP 83 HA 0.01 0.06 0.39 -0.75 4.63 4.34 2ppgB1 ASP 83 HB2 0.12 0.08 0.13 -0.04 2.71 3.00 2ppgB1 ASP 83 HB3 0.07 0.02 0.05 -0.04 2.70 2.79 2ppgB1 ASP 84 H 0.03 0.99 0.07 -0.55 8.40 8.94 2ppgB1 ASP 84 HA 0.02 0.09 0.58 -0.75 4.63 4.57 2ppgB1 ASP 84 HB2 0.03 -0.04 0.06 -0.04 2.71 2.73 2ppgB1 ASP 84 HB3 0.02 0.01 0.01 -0.04 2.70 2.70 2ppgB1 LEU 85 H 0.05 0.29 -0.08 -0.55 8.37 8.08 2ppgB1 LEU 85 HA 0.14 0.20 0.95 -0.75 4.35 4.89 2ppgB1 LEU 85 HB2 0.08 -0.03 -0.04 -0.04 1.64 1.61 2ppgB1 LEU 85 HB3 0.09 0.11 0.19 -0.04 1.64 1.99 2ppgB1 LEU 85 HG 0.16 0.02 -0.35 -0.04 1.64 1.43 2ppgB1 LEU 85 HD13 0.17 -0.01 0.00 -0.04 0.93 1.05 2ppgB1 LEU 85 HD23 0.13 -0.00 -0.02 -0.04 0.89 0.96 2ppgB1 LEU 86 H 0.07 0.45 0.24 -0.55 8.37 8.58 2ppgB1 LEU 86 HA 0.15 0.07 0.23 -0.75 4.35 4.05 2ppgB1 LEU 86 HB2 0.02 0.02 0.19 -0.04 1.64 1.83 2ppgB1 LEU 86 HB3 0.03 -0.03 -0.04 -0.04 1.64 1.55 2ppgB1 LEU 86 HG 0.02 0.11 0.00 -0.04 1.64 1.73 2ppgB1 LEU 86 HD13 -0.13 -0.01 -0.19 -0.04 0.93 0.56 2ppgB1 LEU 86 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 2ppgB1 ALA 87 H 0.03 0.60 0.01 -0.55 8.40 8.49 2ppgB1 ALA 87 HA 0.01 -0.02 0.26 -0.75 4.34 3.83 2ppgB1 ALA 87 HB3 -0.01 0.03 0.04 -0.04 1.41 1.42 2ppgB1 ASP 88 H -0.03 0.24 -0.34 -0.55 8.40 7.72 2ppgB1 ASP 88 HA -0.12 0.03 0.36 -0.75 4.63 4.15 2ppgB1 ASP 88 HB2 -0.26 0.14 0.04 -0.04 2.71 2.59 2ppgB1 ASP 88 HB3 -0.42 -0.01 -0.00 -0.04 2.70 2.24 2ppgB1 PHE 89 H 0.10 0.31 -0.23 -0.55 8.34 7.97 2ppgB1 PHE 89 HA -0.00 0.13 0.67 -0.75 4.62 4.67 2ppgB1 PHE 89 HB2 0.01 0.07 0.05 -0.04 3.15 3.23 2ppgB1 PHE 89 HB3 0.01 -0.05 0.10 -0.04 3.06 3.08 2ppgB1 PHE 89 HD2 0.01 0.15 0.02 -0.04 7.28 7.42 2ppgB1 PHE 89 HE2 0.00 -0.02 -0.00 -0.04 7.38 7.32 2ppgB1 PHE 89 HZ -0.00 -0.04 -0.01 -0.04 7.32 7.23 2ppgB1 THR 90 H 0.04 0.22 -0.54 -0.55 8.28 7.45 2ppgB1 THR 90 HA 0.05 0.13 0.89 -0.75 4.39 4.70 2ppgB1 THR 90 HB 0.02 0.02 -0.02 -0.04 4.32 4.29 2ppgB1 THR 90 HG23 -0.00 -0.05 -0.13 -0.04 1.22 0.99 2ppgB1 ILE 91 H -0.02 0.56 0.12 -0.55 8.25 8.36 2ppgB1 ILE 91 HA -0.03 -0.08 0.34 -0.75 4.18 3.66 2ppgB1 ILE 91 HB -0.05 0.05 0.11 -0.04 1.89 1.95 2ppgB1 ILE 91 HG12 -0.04 -0.04 -0.36 -0.04 1.49 1.01 2ppgB1 ILE 91 HG13 -0.03 0.01 -0.06 -0.04 1.21 1.08 2ppgB1 ILE 91 HG23 -0.04 0.00 -0.08 -0.04 0.93 0.77 2ppgB1 ILE 91 HD13 -0.05 -0.03 -0.11 -0.04 0.88 0.66 2ppgB1 GLY 92 H -0.03 0.71 0.29 -0.55 8.43 8.86 2ppgB1 GLY 92 HA2 -0.02 -0.04 0.34 -0.51 4.01 3.79 2ppgB1 GLY 92 HA3 -0.02 0.09 0.48 -0.51 4.01 4.05 2ppgB1 ARG 93 H -0.01 0.43 -0.38 -0.55 8.46 7.95 2ppgB1 ARG 93 HA 0.00 0.11 0.61 -0.75 4.34 4.31 2ppgB1 ARG 93 HB2 -0.01 0.05 -0.01 -0.04 1.90 1.89 2ppgB1 ARG 93 HB3 -0.01 -0.11 0.04 -0.04 1.80 1.68 2ppgB1 ARG 93 HG2 0.02 0.15 -0.28 -0.04 1.67 1.52 2ppgB1 ARG 93 HG3 0.03 0.01 0.01 -0.04 1.67 1.69 2ppgB1 ARG 93 HD2 0.02 -0.00 -0.16 -0.04 3.22 3.03 2ppgB1 ARG 93 HD3 0.05 0.07 -0.07 -0.04 3.22 3.22 2ppgB1 ASP 94 H -0.01 0.14 0.13 -0.55 8.40 8.12 2ppgB1 ASP 94 HA -0.02 0.28 0.82 -0.75 4.63 4.95 2ppgB1 ASP 94 HB2 0.03 0.12 0.05 -0.04 2.71 2.87 2ppgB1 ASP 94 HB3 0.03 -0.05 0.16 -0.04 2.70 2.79 2ppgB1 PRO 95 HA -0.22 0.05 0.40 -0.51 4.44 4.15 2ppgB1 PRO 95 HB2 -0.57 0.05 -0.08 -0.04 2.28 1.65 2ppgB1 PRO 95 HB3 -0.28 0.10 0.09 -0.04 2.02 1.89 2ppgB1 PRO 95 HG2 -0.21 0.06 -0.06 -0.04 2.03 1.78 2ppgB1 PRO 95 HG3 -0.15 0.01 -0.01 -0.04 2.03 1.84 2ppgB1 PRO 95 HD2 -0.13 0.23 0.25 -0.04 3.68 3.99 2ppgB1 PRO 95 HD3 -0.09 0.23 0.36 -0.04 3.65 4.11 2ppgB1 PHE 96 H -0.16 0.15 -0.29 -0.55 8.34 7.49 2ppgB1 PHE 96 HA -0.20 0.13 0.56 -0.75 4.62 4.36 2ppgB1 PHE 96 HB2 -0.06 -0.01 0.00 -0.04 3.15 3.04 2ppgB1 PHE 96 HB3 -0.07 0.04 0.09 -0.04 3.06 3.08 2ppgB1 PHE 96 HD2 -0.04 -0.01 0.03 -0.04 7.28 7.22 2ppgB1 PHE 96 HE2 0.00 0.05 -0.01 -0.04 7.38 7.38 2ppgB1 PHE 96 HZ 0.00 0.06 -0.20 -0.04 7.32 7.15 2ppgB1 ASP 97 H -0.05 0.56 -0.37 -0.55 8.40 7.98 2ppgB1 ASP 97 HA -0.04 0.18 0.84 -0.75 4.63 4.85 2ppgB1 ASP 97 HB2 -0.02 0.12 0.11 -0.04 2.71 2.88 2ppgB1 ASP 97 HB3 -0.01 -0.08 0.17 -0.04 2.70 2.74 2ppgB1 ALA 98 H -0.36 0.45 -0.50 -0.55 8.40 7.44 2ppgB1 ALA 98 HA -0.23 0.02 0.28 -0.75 4.34 3.66 2ppgB1 ALA 98 HB3 -1.06 0.07 0.03 -0.04 1.41 0.41 2ppgB1 ALA 99 H -0.23 0.20 -0.22 -0.55 8.40 7.61 2ppgB1 ALA 99 HA 0.17 0.02 0.49 -0.75 4.34 4.28 2ppgB1 ALA 99 HB3 0.22 0.04 0.04 -0.04 1.41 1.67 2ppgB1 ALA 100 H 0.01 0.19 -0.12 -0.55 8.40 7.93 2ppgB1 ALA 100 HA 0.06 0.06 0.55 -0.75 4.34 4.26 2ppgB1 ALA 100 HB3 0.03 0.03 0.11 -0.04 1.41 1.54 2ppgB1 ILE 101 H 0.01 0.65 -0.15 -0.55 8.25 8.21 2ppgB1 ILE 101 HA 0.03 0.05 0.43 -0.75 4.18 3.94 2ppgB1 ILE 101 HB -0.01 0.09 0.05 -0.04 1.89 1.97 2ppgB1 ILE 101 HG12 0.01 0.04 -0.03 -0.04 1.49 1.47 2ppgB1 ILE 101 HG13 -0.01 -0.02 -0.06 -0.04 1.21 1.09 2ppgB1 ILE 101 HG23 0.03 0.01 -0.14 -0.04 0.93 0.78 2ppgB1 ILE 101 HD13 -0.06 -0.04 -0.28 -0.04 0.88 0.46 2ppgB1 HIS 102 H 0.15 0.58 -0.04 -0.55 8.41 8.56 2ppgB1 HIS 102 HA 0.07 0.01 0.38 -0.75 4.63 4.34 2ppgB1 HIS 102 HB2 0.10 -0.04 0.14 -0.04 3.26 3.43 2ppgB1 HIS 102 HB3 0.09 0.12 0.17 -0.04 3.20 3.54 2ppgB1 HIS 102 HD2 0.01 0.04 -0.23 -0.04 6.97 6.75 2ppgB1 HIS 102 HE1 0.09 0.08 -0.02 -0.04 7.75 7.86 2ppgB1 ASP 103 H 0.15 0.37 -0.41 -0.55 8.40 7.96 2ppgB1 ASP 103 HA 0.06 0.02 0.54 -0.75 4.63 4.50 2ppgB1 ASP 103 HB2 0.09 0.11 0.21 -0.04 2.71 3.08 2ppgB1 ASP 103 HB3 0.08 -0.04 0.01 -0.04 2.70 2.71 2ppgB1 ASP 104 H 0.05 0.57 0.02 -0.55 8.40 8.49 2ppgB1 ASP 104 HA 0.03 0.00 0.45 -0.75 4.63 4.35 2ppgB1 ASP 104 HB2 0.03 0.11 0.15 -0.04 2.71 2.95 2ppgB1 ASP 104 HB3 0.00 -0.03 0.04 -0.04 2.70 2.67 2ppgB1 LEU 105 H 0.01 0.56 -0.20 -0.55 8.37 8.20 2ppgB1 LEU 105 HA -0.02 0.04 0.40 -0.75 4.35 4.02 2ppgB1 LEU 105 HB2 -0.03 0.07 0.05 -0.04 1.64 1.69 2ppgB1 LEU 105 HB3 -0.01 -0.07 -0.01 -0.04 1.64 1.50 2ppgB1 LEU 105 HG 0.03 0.18 -0.03 -0.04 1.64 1.78 2ppgB1 LEU 105 HD13 0.03 -0.04 -0.14 -0.04 0.93 0.74 2ppgB1 LEU 105 HD23 0.08 -0.00 -0.13 -0.04 0.89 0.79 2ppgB1 TYR 106 H 0.06 0.38 -0.30 -0.55 8.29 7.88 2ppgB1 TYR 106 HA 0.15 0.03 0.54 -0.75 4.56 4.53 2ppgB1 TYR 106 HB2 -0.29 0.06 0.16 -0.04 3.06 2.95 2ppgB1 TYR 106 HB3 -0.05 0.11 0.21 -0.04 2.98 3.21 2ppgB1 TYR 106 HD2 0.04 0.02 -0.08 -0.04 7.15 7.09 2ppgB1 TYR 106 HE2 0.08 -0.01 -0.02 -0.04 6.85 6.86 2ppgB1 ASP 107 H 0.10 0.43 -0.20 -0.55 8.40 8.18 2ppgB1 ASP 107 HA 0.02 -0.02 0.28 -0.75 4.63 4.16 2ppgB1 ASP 107 HB2 0.02 0.11 0.14 -0.04 2.71 2.94 2ppgB1 ASP 107 HB3 0.01 -0.08 0.06 -0.04 2.70 2.64 2ppgB1 LEU 108 H -0.03 0.22 -0.73 -0.55 8.37 7.28 2ppgB1 LEU 108 HA -0.13 0.01 0.26 -0.75 4.35 3.73 2ppgB1 LEU 108 HB2 -0.04 0.32 0.09 -0.04 1.64 1.97 2ppgB1 LEU 108 HB3 -0.11 -0.08 0.08 -0.04 1.64 1.49 2ppgB1 LEU 108 HG -0.43 -0.08 0.03 -0.04 1.64 1.12 2ppgB1 LEU 108 HD13 -0.29 0.06 -0.03 -0.04 0.93 0.62 2ppgB1 LEU 108 HD23 -0.41 -0.02 -0.00 -0.04 0.89 0.42 2ppgB1 ARG 110 HA -0.31 -0.05 0.14 -0.75 4.34 3.37 2ppgB1 ARG 110 HB2 -0.17 -0.09 -0.04 -0.04 1.90 1.55 2ppgB1 ARG 110 HB3 -0.51 0.21 0.02 -0.04 1.80 1.48 2ppgB1 ARG 110 HG2 -0.09 0.14 0.01 -0.04 1.67 1.68 2ppgB1 ARG 110 HG3 -0.07 -0.06 -0.10 -0.04 1.67 1.40 2ppgB1 ARG 110 HD2 0.14 0.02 -0.13 -0.04 3.22 3.21 2ppgB1 ARG 110 HD3 0.04 0.01 -0.02 -0.04 3.22 3.20 2ppgB1 VAL 111 H -0.10 0.35 0.09 -0.55 8.24 8.03 2ppgB1 VAL 111 HA -0.09 0.07 0.38 -0.75 4.13 3.74 2ppgB1 VAL 111 HB -0.06 -0.03 0.16 -0.04 2.12 2.15 2ppgB1 VAL 111 HG13 -0.05 0.02 0.03 -0.04 0.97 0.93 2ppgB1 VAL 111 HG23 -0.06 0.03 -0.05 -0.04 0.95 0.84 2ppgB1 ARG 112 H -0.10 0.15 -0.42 -0.55 8.46 7.54 2ppgB1 ARG 112 HA -0.13 0.23 0.90 -0.75 4.34 4.58 2ppgB1 ARG 112 HB2 0.13 -0.00 -0.01 -0.04 1.90 1.98 2ppgB1 ARG 112 HB3 -0.03 -0.02 0.14 -0.04 1.80 1.86 2ppgB1 ARG 112 HG2 -0.03 0.05 -0.12 -0.04 1.67 1.53 2ppgB1 ARG 112 HG3 -0.01 0.04 -0.07 -0.04 1.67 1.59 2ppgB1 ARG 112 HD2 0.10 0.01 -0.01 -0.04 3.22 3.28 2ppgB1 ARG 112 HD3 0.05 -0.03 0.00 -0.04 3.22 3.20 2ppgB1 GLY 113 H -0.21 0.53 -0.18 -0.55 8.43 8.02 2ppgB1 GLY 113 HA2 -0.20 0.06 0.25 -0.51 4.01 3.61 2ppgB1 GLY 113 HA3 -0.32 0.09 0.42 -0.51 4.01 3.70 2ppgB1 TYR 114 H -0.32 0.11 -0.32 -0.55 8.29 7.21 2ppgB1 TYR 114 HA -0.11 0.03 0.76 -0.75 4.56 4.49 2ppgB1 TYR 114 HB2 -0.62 0.12 0.09 -0.04 3.06 2.61 2ppgB1 TYR 114 HB3 -0.46 -0.05 0.07 -0.04 2.98 2.49 2ppgB1 TYR 114 HD2 -0.17 -0.04 -0.09 -0.04 7.15 6.81 2ppgB1 TYR 114 HE2 -0.09 -0.02 -0.05 -0.04 6.85 6.65 2ppgB1 THR 115 H -0.03 0.26 -0.12 -0.55 8.28 7.85 2ppgB1 THR 115 HA -0.03 0.31 0.88 -0.75 4.39 4.80 2ppgB1 THR 115 HB 0.15 -0.03 0.10 -0.04 4.32 4.50 2ppgB1 THR 115 HG23 -0.15 0.01 -0.16 -0.04 1.22 0.87 2ppgB1 GLY 116 H 0.11 0.03 -0.02 -0.55 8.43 8.01 2ppgB1 GLY 116 HA2 0.11 0.21 0.57 -0.51 4.01 4.39 2ppgB1 GLY 116 HA3 0.03 0.02 0.38 -0.51 4.01 3.93 2ppgB1 GLY 117 H -0.06 0.21 0.13 -0.55 8.43 8.16 2ppgB1 GLY 117 HA2 -0.20 0.13 0.37 -0.51 4.01 3.79 2ppgB1 GLY 117 HA3 -0.00 -0.02 0.33 -0.51 4.01 3.81 2ppgB1 PHE 118 H 0.27 0.15 0.17 -0.55 8.34 8.38 2ppgB1 PHE 118 HA 0.05 0.07 0.39 -0.75 4.62 4.39 2ppgB1 PHE 118 HB2 0.07 0.02 0.07 -0.04 3.15 3.26 2ppgB1 PHE 118 HB3 0.05 0.03 -0.02 -0.04 3.06 3.08 2ppgB1 PHE 118 HD2 0.04 -0.03 0.06 -0.04 7.28 7.30 2ppgB1 PHE 118 HE2 0.02 0.13 0.00 -0.04 7.38 7.49 2ppgB1 PHE 118 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.20 2ppgB1 TYR 119 H 0.31 0.11 -0.13 -0.55 8.29 8.03 2ppgB1 TYR 119 HA 0.08 0.06 0.38 -0.75 4.56 4.33 2ppgB1 TYR 119 HB2 0.10 -0.08 0.05 -0.04 3.06 3.08 2ppgB1 TYR 119 HB3 0.10 0.04 -0.05 -0.04 2.98 3.03 2ppgB1 TYR 119 HD2 -0.04 -0.03 -0.08 -0.04 7.15 6.96 2ppgB1 TYR 119 HE2 -0.11 0.03 0.03 -0.04 6.85 6.76 2ppgB1 VAL 120 H 0.17 0.52 -0.20 -0.55 8.24 8.19 2ppgB1 VAL 120 HA 0.06 0.07 0.40 -0.75 4.13 3.91 2ppgB1 VAL 120 HB 0.11 -0.04 -0.07 -0.04 2.12 2.09 2ppgB1 VAL 120 HG13 0.17 0.06 0.00 -0.04 0.97 1.16 2ppgB1 VAL 120 HG23 0.31 0.01 -0.22 -0.04 0.95 1.01 2ppgB1 ASP 121 H 0.06 0.45 -0.10 -0.55 8.40 8.26 2ppgB1 ASP 121 HA 0.10 0.10 0.56 -0.75 4.63 4.63 2ppgB1 ASP 121 HB2 0.08 0.08 0.19 -0.04 2.71 3.02 2ppgB1 ASP 121 HB3 0.11 -0.05 0.04 -0.04 2.70 2.76 2ppgB1 ALA 122 H 0.04 0.60 -0.21 -0.55 8.40 8.28 2ppgB1 ALA 122 HA 0.05 -0.05 0.33 -0.75 4.34 3.92 2ppgB1 ALA 122 HB3 -0.05 0.04 0.11 -0.04 1.41 1.46 2ppgB1 LEU 123 H -0.07 0.39 -0.31 -0.55 8.37 7.84 2ppgB1 LEU 123 HA 0.00 -0.02 0.43 -0.75 4.35 4.01 2ppgB1 LEU 123 HB2 0.10 0.19 0.13 -0.04 1.64 2.01 2ppgB1 LEU 123 HB3 0.14 -0.10 0.02 -0.04 1.64 1.66 2ppgB1 LEU 123 HG -0.44 0.24 -0.02 -0.04 1.64 1.37 2ppgB1 LEU 123 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.77 2ppgB1 LEU 123 HD23 -0.23 -0.02 -0.12 -0.04 0.89 0.49 2ppgB1 ALA 124 H 0.10 0.74 -0.14 -0.55 8.40 8.55 2ppgB1 ALA 124 HA 0.13 -0.07 0.24 -0.75 4.34 3.89 2ppgB1 ALA 124 HB3 0.09 0.03 -0.19 -0.04 1.41 1.30 2ppgB1 ALA 125 H 0.10 0.60 -0.12 -0.55 8.40 8.44 2ppgB1 ALA 125 HA 0.15 -0.08 0.28 -0.75 4.34 3.94 2ppgB1 ALA 125 HB3 0.12 0.03 -0.17 -0.04 1.41 1.35 2ppgB1 ILE 126 H 0.08 0.45 -0.37 -0.55 8.25 7.86 2ppgB1 ILE 126 HA 0.06 -0.01 0.28 -0.75 4.18 3.76 2ppgB1 ILE 126 HB 0.07 0.11 0.12 -0.04 1.89 2.15 2ppgB1 ILE 126 HG12 0.03 0.17 0.01 -0.04 1.49 1.66 2ppgB1 ILE 126 HG13 0.02 -0.00 -0.08 -0.04 1.21 1.10 2ppgB1 ILE 126 HG23 0.03 -0.01 -0.22 -0.04 0.93 0.69 2ppgB1 ILE 126 HD13 0.02 -0.03 -0.14 -0.04 0.88 0.69 2ppgB1 ASP 127 H 0.15 0.82 0.01 -0.55 8.40 8.84 2ppgB1 ASP 127 HA 0.15 0.01 0.39 -0.75 4.63 4.43 2ppgB1 ASP 127 HB2 0.25 0.25 0.18 -0.04 2.71 3.35 2ppgB1 ASP 127 HB3 0.20 -0.02 0.26 -0.04 2.70 3.11 2ppgB1 ILE 128 H 0.18 0.75 -0.01 -0.55 8.25 8.63 2ppgB1 ILE 128 HA 0.24 -0.06 0.43 -0.75 4.18 4.04 2ppgB1 ILE 128 HB 0.16 0.14 0.23 -0.04 1.89 2.37 2ppgB1 ILE 128 HG12 0.06 -0.04 0.10 -0.04 1.49 1.57 2ppgB1 ILE 128 HG13 0.11 0.00 0.17 -0.04 1.21 1.46 2ppgB1 ILE 128 HG23 0.14 0.03 0.01 -0.04 0.93 1.08 2ppgB1 ILE 128 HD13 0.14 0.02 0.02 -0.04 0.88 1.02 2ppgB1 ALA 129 H 0.13 0.45 -0.28 -0.55 8.40 8.15 2ppgB1 ALA 129 HA 0.11 0.09 0.41 -0.75 4.34 4.20 2ppgB1 ALA 129 HB3 0.04 0.02 -0.26 -0.04 1.41 1.17 2ppgB1 LEU 130 H 0.06 0.56 -0.09 -0.55 8.37 8.35 2ppgB1 LEU 130 HA -0.10 0.00 0.52 -0.75 4.35 4.02 2ppgB1 LEU 130 HB2 -0.08 0.17 0.23 -0.04 1.64 1.91 2ppgB1 LEU 130 HB3 -0.31 -0.02 0.06 -0.04 1.64 1.34 2ppgB1 LEU 130 HG -0.13 -0.07 -0.01 -0.04 1.64 1.38 2ppgB1 LEU 130 HD13 -0.04 0.04 -0.11 -0.04 0.93 0.78 2ppgB1 LEU 130 HD23 -0.05 -0.01 -0.09 -0.04 0.89 0.71 2ppgB1 TRP 131 H 0.23 0.50 -0.12 -0.55 7.97 8.03 2ppgB1 TRP 131 HA -0.02 0.09 0.52 -0.75 4.62 4.45 2ppgB1 TRP 131 HB2 0.01 0.11 0.18 -0.04 3.23 3.48 2ppgB1 TRP 131 HB3 0.01 -0.01 -0.01 -0.04 3.23 3.18 2ppgB1 TRP 131 HD1 0.01 0.06 -0.25 -0.04 7.22 7.01 2ppgB1 TRP 131 HE1 -0.01 -0.13 -0.06 -0.04 10.20 9.95 2ppgB1 TRP 131 HE3 0.03 -0.02 -0.01 -0.04 7.59 7.55 2ppgB1 TRP 131 HZ2 0.02 -0.03 -0.05 -0.04 7.44 7.34 2ppgB1 TRP 131 HZ3 0.06 0.15 -0.06 -0.04 7.13 7.23 2ppgB1 TRP 131 HH2 0.04 0.09 -0.02 -0.04 7.19 7.25 2ppgB1 ASP 132 H 0.20 0.71 0.11 -0.55 8.40 8.87 2ppgB1 ASP 132 HA 0.12 -0.12 0.58 -0.75 4.63 4.46 2ppgB1 ASP 132 HB2 0.14 0.22 0.34 -0.04 2.71 3.37 2ppgB1 ASP 132 HB3 0.09 0.05 0.35 -0.04 2.70 3.14 2ppgB1 LEU 133 H 0.00 0.69 -0.16 -0.55 8.37 8.36 2ppgB1 LEU 133 HA -0.04 0.01 0.27 -0.75 4.35 3.84 2ppgB1 LEU 133 HB2 -0.08 0.32 0.22 -0.04 1.64 2.06 2ppgB1 LEU 133 HB3 -0.17 0.03 -0.04 -0.04 1.64 1.42 2ppgB1 LEU 133 HG -0.11 -0.06 -0.15 -0.04 1.64 1.28 2ppgB1 LEU 133 HD13 -0.06 0.01 -0.47 -0.04 0.93 0.37 2ppgB1 LEU 133 HD23 -0.09 -0.00 -0.11 -0.04 0.89 0.64 2ppgB1 ALA 134 H -0.14 0.56 -0.24 -0.55 8.40 8.03 2ppgB1 ALA 134 HA -0.77 -0.06 0.34 -0.75 4.34 3.10 2ppgB1 ALA 134 HB3 -0.19 0.05 0.05 -0.04 1.41 1.29 2ppgB1 GLY 135 H 0.08 0.63 -0.11 -0.55 8.43 8.48 2ppgB1 GLY 135 HA2 0.14 0.06 0.36 -0.51 4.01 4.06 2ppgB1 GLY 135 HA3 0.10 -0.03 0.43 -0.51 4.01 4.01 2ppgB1 LYS 136 H 0.04 0.59 -0.01 -0.55 8.42 8.48 2ppgB1 LYS 136 HA 0.05 0.00 0.34 -0.75 4.32 3.96 2ppgB1 LYS 136 HB2 0.01 0.06 0.07 -0.04 1.87 1.96 2ppgB1 LYS 136 HB3 0.03 -0.04 0.02 -0.04 1.79 1.76 2ppgB1 LYS 136 HG2 0.06 0.03 -0.13 -0.04 1.46 1.37 2ppgB1 LYS 136 HG3 0.06 0.11 0.01 -0.04 1.46 1.59 2ppgB1 LYS 136 HD2 0.05 0.13 0.03 -0.04 1.69 1.85 2ppgB1 LYS 136 HD3 0.06 -0.06 0.03 -0.04 1.68 1.67 2ppgB1 LYS 136 HE2 0.09 0.00 0.00 -0.04 2.99 3.05 2ppgB1 LYS 136 HE3 0.11 -0.15 0.08 -0.04 2.99 2.98 2ppgB1 LEU 137 H -0.01 0.44 -0.44 -0.55 8.37 7.81 2ppgB1 LEU 137 HA 0.05 -0.01 0.32 -0.75 4.35 3.96 2ppgB1 LEU 137 HB2 -0.16 0.46 0.19 -0.04 1.64 2.09 2ppgB1 LEU 137 HB3 0.01 0.03 0.01 -0.04 1.64 1.65 2ppgB1 LEU 137 HG 0.09 -0.03 0.05 -0.04 1.64 1.71 2ppgB1 LEU 137 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 2ppgB1 LEU 137 HD23 -0.20 -0.04 -0.07 -0.04 0.89 0.54 2ppgB1 ALA 138 H 0.17 0.39 -0.13 -0.55 8.40 8.27 2ppgB1 ALA 138 HA 0.16 0.11 0.83 -0.75 4.34 4.69 2ppgB1 ALA 138 HB3 0.25 -0.02 0.08 -0.04 1.41 1.68 2ppgB1 GLY 139 H 0.09 0.17 -0.56 -0.55 8.43 7.58 2ppgB1 GLY 139 HA2 0.06 -0.04 0.32 -0.51 4.01 3.84 2ppgB1 GLY 139 HA3 0.05 -0.03 0.45 -0.51 4.01 3.97 2ppgB1 LEU 140 H 0.09 0.60 0.03 -0.55 8.37 8.54 2ppgB1 LEU 140 HA 0.05 0.22 0.77 -0.75 4.35 4.64 2ppgB1 LEU 140 HB2 0.11 -0.10 -0.12 -0.04 1.64 1.48 2ppgB1 LEU 140 HB3 0.07 0.06 -0.08 -0.04 1.64 1.66 2ppgB1 LEU 140 HG 0.07 0.19 -0.44 -0.04 1.64 1.41 2ppgB1 LEU 140 HD13 0.07 -0.01 -0.09 -0.04 0.93 0.86 2ppgB1 LEU 140 HD23 0.04 -0.00 0.04 -0.04 0.89 0.93 2ppgB1 PRO 141 HA 0.05 0.17 0.64 -0.51 4.44 4.79 2ppgB1 PRO 141 HB2 0.02 -0.07 -0.08 -0.04 2.28 2.11 2ppgB1 PRO 141 HB3 0.03 0.32 -0.12 -0.04 2.02 2.21 2ppgB1 PRO 141 HG2 0.03 -0.15 0.01 -0.04 2.03 1.88 2ppgB1 PRO 141 HG3 0.03 0.14 0.03 -0.04 2.03 2.18 2ppgB1 PRO 141 HD2 0.04 0.06 0.18 -0.04 3.68 3.92 2ppgB1 PRO 141 HD3 0.04 0.24 0.01 -0.04 3.65 3.90 2ppgB1 VAL 142 H 0.05 0.62 0.16 -0.55 8.24 8.52 2ppgB1 VAL 142 HA 0.14 0.03 0.21 -0.75 4.13 3.76 2ppgB1 VAL 142 HB -0.01 0.05 0.05 -0.04 2.12 2.18 2ppgB1 VAL 142 HG13 -0.12 -0.00 -0.23 -0.04 0.97 0.58 2ppgB1 VAL 142 HG23 0.16 0.00 -0.20 -0.04 0.95 0.87 2ppgB1 CYS 143 H -0.01 0.19 -0.17 -0.55 8.50 7.96 2ppgB1 CYS 143 HA -0.04 0.03 0.23 -0.75 4.58 4.05 2ppgB1 CYS 143 HB2 -0.01 0.07 -0.07 -0.04 2.97 2.92 2ppgB1 CYS 143 HB3 -0.03 0.31 0.19 -0.04 2.97 3.40 2ppgB1 LYS 144 H 0.04 0.51 -0.63 -0.55 8.42 7.78 2ppgB1 LYS 144 HA 0.03 0.05 0.72 -0.75 4.32 4.37 2ppgB1 LYS 144 HB2 0.05 0.16 0.02 -0.04 1.87 2.05 2ppgB1 LYS 144 HB3 0.04 -0.03 0.13 -0.04 1.79 1.89 2ppgB1 LYS 144 HG2 0.02 -0.07 -0.17 -0.04 1.46 1.20 2ppgB1 LYS 144 HG3 0.03 0.06 -0.05 -0.04 1.46 1.46 2ppgB1 LYS 144 HD2 0.03 0.04 0.02 -0.04 1.69 1.74 2ppgB1 LYS 144 HD3 0.03 -0.02 0.04 -0.04 1.68 1.69 2ppgB1 LYS 144 HE2 0.02 -0.11 0.02 -0.04 2.99 2.87 2ppgB1 LYS 144 HE3 0.02 0.04 -0.00 -0.04 2.99 3.01 2ppgB1 LEU 145 H 0.09 1.02 -0.07 -0.55 8.37 8.86 2ppgB1 LEU 145 HA 0.14 0.14 0.76 -0.75 4.35 4.64 2ppgB1 LEU 145 HB2 0.30 0.09 0.06 -0.04 1.64 2.05 2ppgB1 LEU 145 HB3 0.38 -0.09 0.12 -0.04 1.64 2.01 2ppgB1 LEU 145 HG 0.18 0.06 -0.23 -0.04 1.64 1.61 2ppgB1 LEU 145 HD13 0.31 -0.02 -0.17 -0.04 0.93 1.01 2ppgB1 LEU 145 HD23 0.16 0.04 -0.05 -0.04 0.89 1.01 2ppgB1 LEU 146 H 0.04 0.28 -0.34 -0.55 8.37 7.80 2ppgB1 LEU 146 HA 0.03 0.16 0.77 -0.75 4.35 4.55 2ppgB1 LEU 146 HB2 -0.07 0.07 0.05 -0.04 1.64 1.65 2ppgB1 LEU 146 HB3 -0.09 0.02 0.15 -0.04 1.64 1.68 2ppgB1 LEU 146 HG -0.24 0.02 -0.34 -0.04 1.64 1.04 2ppgB1 LEU 146 HD13 -0.32 -0.01 -0.15 -0.04 0.93 0.40 2ppgB1 LEU 146 HD23 -0.65 0.01 -0.12 -0.04 0.89 0.09 2ppgB1 GLY 147 H 0.04 0.08 -0.35 -0.55 8.43 7.66 2ppgB1 GLY 147 HA2 0.02 -0.05 0.28 -0.51 4.01 3.75 2ppgB1 GLY 147 HA3 0.00 0.23 0.85 -0.51 4.01 4.58 2ppgB1 GLY 148 H 0.00 0.33 -0.08 -0.55 8.43 8.13 2ppgB1 GLY 148 HA2 0.01 -0.08 0.27 -0.51 4.01 3.70 2ppgB1 GLY 148 HA3 0.01 0.16 0.77 -0.51 4.01 4.44 2ppgB1 GLN 149 H 0.01 0.07 0.07 -0.55 8.47 8.08 2ppgB1 GLN 149 HA 0.00 0.20 0.68 -0.75 4.36 4.49 2ppgB1 GLN 149 HB2 0.01 -0.06 -0.03 -0.04 2.15 2.03 2ppgB1 GLN 149 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 2ppgB1 GLN 149 HG2 0.01 -0.09 -0.24 -0.04 2.40 2.04 2ppgB1 GLN 149 HG3 0.00 0.08 0.07 -0.04 2.39 2.50 2ppgB1 GLN 149 HE21 0.01 0.01 0.01 -0.04 6.97 6.95 2ppgB1 GLN 149 HE22 0.00 0.37 0.17 -0.04 7.69 8.19 2ppgB1 ARG 150 H 0.00 0.79 0.30 -0.55 8.46 9.00 2ppgB1 ARG 150 HA 0.00 0.09 0.83 -0.75 4.34 4.50 2ppgB1 ARG 150 HB2 0.00 0.24 -0.02 -0.04 1.90 2.08 2ppgB1 ARG 150 HB3 0.01 -0.08 0.05 -0.04 1.80 1.74 2ppgB1 ARG 150 HG2 -0.00 -0.11 -0.10 -0.04 1.67 1.42 2ppgB1 ARG 150 HG3 -0.01 -0.01 -0.40 -0.04 1.67 1.22 2ppgB1 ARG 150 HD2 -0.02 0.09 -0.64 -0.04 3.22 2.61 2ppgB1 ARG 150 HD3 -0.02 -0.12 -0.22 -0.04 3.22 2.82 2ppgB1 ARG 151 H 0.01 0.20 0.09 -0.55 8.46 8.20 2ppgB1 ARG 151 HA 0.01 0.07 0.84 -0.75 4.34 4.51 2ppgB1 ARG 151 HB2 0.02 0.01 -0.04 -0.04 1.90 1.85 2ppgB1 ARG 151 HB3 0.01 0.06 -0.16 -0.04 1.80 1.68 2ppgB1 ARG 151 HG2 0.02 0.04 0.13 -0.04 1.67 1.82 2ppgB1 ARG 151 HG3 0.02 0.11 -0.07 -0.04 1.67 1.69 2ppgB1 ARG 151 HD2 0.03 -0.02 -0.07 -0.04 3.22 3.12 2ppgB1 ARG 151 HD3 0.04 -0.00 0.04 -0.04 3.22 3.25 2ppgB1 ASP 152 H 0.00 0.11 0.20 -0.55 8.40 8.16 2ppgB1 ASP 152 HA 0.00 0.19 0.79 -0.75 4.63 4.86 2ppgB1 ASP 152 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.73 2ppgB1 ASP 152 HB3 0.00 0.03 0.06 -0.04 2.70 2.74 2ppgB1 ARG 153 H 0.00 0.08 0.17 -0.55 8.46 8.16 2ppgB1 ARG 153 HA 0.01 0.25 0.94 -0.75 4.34 4.78 2ppgB1 ARG 153 HB2 -0.02 -0.03 -0.11 -0.04 1.90 1.71 2ppgB1 ARG 153 HB3 -0.02 0.19 0.04 -0.04 1.80 1.96 2ppgB1 ARG 153 HG2 -0.01 -0.26 -0.17 -0.04 1.67 1.19 2ppgB1 ARG 153 HG3 -0.02 -0.00 -0.05 -0.04 1.67 1.55 2ppgB1 ARG 153 HD2 -0.01 0.13 -0.16 -0.04 3.22 3.14 2ppgB1 ARG 153 HD3 -0.01 -0.07 -0.11 -0.04 3.22 2.98 2ppgB1 ILE 154 H 0.04 0.54 0.17 -0.55 8.25 8.46 2ppgB1 ILE 154 HA 0.06 0.19 0.84 -0.75 4.18 4.51 2ppgB1 ILE 154 HB 0.08 -0.09 -0.03 -0.04 1.89 1.81 2ppgB1 ILE 154 HG12 0.06 0.12 -0.22 -0.04 1.49 1.41 2ppgB1 ILE 154 HG13 0.03 -0.04 -0.82 -0.04 1.21 0.34 2ppgB1 ILE 154 HG23 0.18 0.07 -0.27 -0.04 0.93 0.87 2ppgB1 ILE 154 HD13 -0.01 -0.02 -0.22 -0.04 0.88 0.59 2ppgB1 ALA 155 H 0.06 0.21 0.13 -0.55 8.40 8.25 2ppgB1 ALA 155 HA -0.03 0.24 0.65 -0.75 4.34 4.44 2ppgB1 ALA 155 HB3 0.05 0.03 0.18 -0.04 1.41 1.63 2ppgB1 ALA 156 H -0.06 0.64 0.29 -0.55 8.40 8.71 2ppgB1 ALA 156 HA 0.22 0.33 0.95 -0.75 4.34 5.08 2ppgB1 ALA 156 HB3 -0.26 -0.05 -0.25 -0.04 1.41 0.81 2ppgB1 TYR 157 H 0.11 0.47 0.21 -0.55 8.29 8.53 2ppgB1 TYR 157 HA 0.07 0.25 0.97 -0.75 4.56 5.10 2ppgB1 TYR 157 HB2 0.32 -0.02 -0.48 -0.04 3.06 2.83 2ppgB1 TYR 157 HB3 0.41 0.02 -0.25 -0.04 2.98 3.12 2ppgB1 TYR 157 HD2 0.29 0.07 -0.47 -0.04 7.15 7.00 2ppgB1 TYR 157 HE2 0.09 0.01 -0.36 -0.04 6.85 6.55 2ppgB1 ILE 158 H -0.05 0.76 0.38 -0.55 8.25 8.79 2ppgB1 ILE 158 HA -0.21 0.10 0.61 -0.75 4.18 3.93 2ppgB1 ILE 158 HB -0.00 0.02 0.20 -0.04 1.89 2.07 2ppgB1 ILE 158 HG12 -0.40 0.02 0.01 -0.04 1.49 1.08 2ppgB1 ILE 158 HG13 -0.26 0.03 -0.01 -0.04 1.21 0.93 2ppgB1 ILE 158 HG23 -0.31 -0.02 -0.19 -0.04 0.93 0.38 2ppgB1 ILE 158 HD13 -1.51 -0.00 -0.04 -0.04 0.88 -0.71 2ppgB1 SER 159 H -0.13 0.41 0.32 -0.55 8.46 8.52 2ppgB1 SER 159 HA 0.17 0.11 0.88 -0.75 4.49 4.89 2ppgB1 SER 159 HB2 -0.21 -0.04 -0.08 -0.04 3.95 3.57 2ppgB1 SER 159 HB3 -0.14 -0.06 0.03 -0.04 3.93 3.72 2ppgB1 GLY 160 H 0.16 0.53 0.19 -0.55 8.43 8.76 2ppgB1 GLY 160 HA2 0.13 -0.12 0.44 -0.51 4.01 3.95 2ppgB1 GLY 160 HA3 0.08 0.04 0.33 -0.51 4.01 3.95 2ppgB1 LEU 161 H 0.15 0.10 0.13 -0.55 8.37 8.20 2ppgB1 LEU 161 HA 0.15 0.23 0.82 -0.75 4.35 4.80 2ppgB1 LEU 161 HB2 0.08 -0.05 0.23 -0.04 1.64 1.86 2ppgB1 LEU 161 HB3 0.08 0.03 0.10 -0.04 1.64 1.82 2ppgB1 LEU 161 HG 0.16 -0.09 -0.08 -0.04 1.64 1.59 2ppgB1 LEU 161 HD13 0.06 0.02 -0.08 -0.04 0.93 0.88 2ppgB1 LEU 161 HD23 0.12 0.04 -0.16 -0.04 0.89 0.85 2ppgB1 PRO 162 HA 0.04 0.14 0.35 -0.51 4.44 4.46 2ppgB1 PRO 162 HB2 0.02 0.01 0.18 -0.04 2.28 2.45 2ppgB1 PRO 162 HB3 0.01 0.01 0.02 -0.04 2.02 2.01 2ppgB1 PRO 162 HG2 0.09 0.01 0.06 -0.04 2.03 2.15 2ppgB1 PRO 162 HG3 0.02 0.01 0.05 -0.04 2.03 2.06 2ppgB1 PRO 162 HD2 0.20 0.06 0.07 -0.04 3.68 3.97 2ppgB1 PRO 162 HD3 0.20 0.47 0.03 -0.04 3.65 4.30 2ppgB1 GLU 163 H 0.04 0.54 0.01 -0.55 8.60 8.65 2ppgB1 GLU 163 HA 0.03 0.21 0.92 -0.75 4.29 4.69 2ppgB1 GLU 163 HB2 0.03 0.03 -0.27 -0.04 2.09 1.84 2ppgB1 GLU 163 HB3 0.02 -0.20 -0.10 -0.04 1.99 1.68 2ppgB1 GLU 163 HG2 0.07 -0.05 -0.46 -0.04 2.34 1.86 2ppgB1 GLU 163 HG3 0.04 0.17 -0.10 -0.04 2.34 2.41 2ppgB1 ASP 164 H 0.01 0.10 0.11 -0.55 8.40 8.08 2ppgB1 ASP 164 HA 0.01 0.14 0.22 -0.75 4.63 4.25 2ppgB1 ASP 164 HB2 0.01 -0.06 0.11 -0.04 2.71 2.73 2ppgB1 ASP 164 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 2ppgB1 THR 165 H 0.00 0.06 -0.04 -0.55 8.28 7.75 2ppgB1 THR 165 HA -0.00 0.33 0.80 -0.75 4.39 4.77 2ppgB1 THR 165 HB -0.01 -0.06 0.15 -0.04 4.32 4.35 2ppgB1 THR 165 HG23 -0.00 0.04 -0.13 -0.04 1.22 1.08 2ppgB1 ARG 166 H -0.02 0.23 0.13 -0.55 8.46 8.24 2ppgB1 ARG 166 HA -0.04 0.16 0.35 -0.75 4.34 4.06 2ppgB1 ARG 166 HB2 -0.08 0.08 -0.01 -0.04 1.90 1.86 2ppgB1 ARG 166 HB3 -0.05 0.10 0.08 -0.04 1.80 1.89 2ppgB1 ARG 166 HG2 -0.03 -0.11 0.15 -0.04 1.67 1.64 2ppgB1 ARG 166 HG3 -0.04 0.02 -0.02 -0.04 1.67 1.59 2ppgB1 ARG 166 HD2 -0.05 0.04 -0.07 -0.04 3.22 3.09 2ppgB1 ARG 166 HD3 -0.03 0.04 0.02 -0.04 3.22 3.21 2ppgB1 ALA 167 H -0.03 0.11 -0.09 -0.55 8.40 7.84 2ppgB1 ALA 167 HA -0.04 0.14 0.47 -0.75 4.34 4.16 2ppgB1 ALA 167 HB3 -0.02 0.02 0.05 -0.04 1.41 1.42 2ppgB1 LYS 168 H -0.01 0.03 -0.30 -0.55 8.42 7.58 2ppgB1 LYS 168 HA -0.01 0.08 0.39 -0.75 4.32 4.03 2ppgB1 LYS 168 HB2 0.00 -0.07 0.06 -0.04 1.87 1.82 2ppgB1 LYS 168 HB3 0.01 0.04 0.07 -0.04 1.79 1.86 2ppgB1 LYS 168 HG2 -0.00 0.07 0.01 -0.04 1.46 1.50 2ppgB1 LYS 168 HG3 -0.01 -0.06 0.02 -0.04 1.46 1.36 2ppgB1 LYS 168 HD2 0.00 -0.15 0.05 -0.04 1.69 1.55 2ppgB1 LYS 168 HD3 0.00 0.06 0.04 -0.04 1.68 1.74 2ppgB1 LYS 168 HE2 -0.00 0.03 -0.01 -0.04 2.99 2.97 2ppgB1 LYS 168 HE3 -0.00 -0.01 -0.02 -0.04 2.99 2.92 2ppgB1 ARG 169 H -0.02 0.23 -0.54 -0.55 8.46 7.58 2ppgB1 ARG 169 HA 0.02 0.07 0.68 -0.75 4.34 4.36 2ppgB1 ARG 169 HB2 -0.02 0.01 0.12 -0.04 1.90 1.97 2ppgB1 ARG 169 HB3 -0.00 -0.00 -0.01 -0.04 1.80 1.75 2ppgB1 ARG 169 HG2 0.04 -0.10 -0.07 -0.04 1.67 1.50 2ppgB1 ARG 169 HG3 0.01 0.01 -0.24 -0.04 1.67 1.42 2ppgB1 ARG 169 HD2 0.05 -0.06 0.10 -0.04 3.22 3.27 2ppgB1 ARG 169 HD3 0.04 0.13 0.10 -0.04 3.22 3.44 2ppgB1 ALA 170 H -0.05 0.64 0.09 -0.55 8.40 8.53 2ppgB1 ALA 170 HA -0.09 0.08 0.52 -0.75 4.34 4.09 2ppgB1 ALA 170 HB3 -0.08 0.02 0.06 -0.04 1.41 1.38 2ppgB1 GLU 171 H -0.03 0.43 -0.15 -0.55 8.60 8.30 2ppgB1 GLU 171 HA -0.03 0.07 0.40 -0.75 4.29 3.97 2ppgB1 GLU 171 HB2 -0.01 0.04 0.06 -0.04 2.09 2.14 2ppgB1 GLU 171 HB3 -0.02 -0.00 -0.06 -0.04 1.99 1.87 2ppgB1 GLU 171 HG2 -0.03 0.11 0.06 -0.04 2.34 2.44 2ppgB1 GLU 171 HG3 -0.02 -0.06 -0.02 -0.04 2.34 2.20 2ppgB1 LEU 172 H 0.01 0.27 -0.32 -0.55 8.37 7.78 2ppgB1 LEU 172 HA 0.03 0.00 0.33 -0.75 4.35 3.96 2ppgB1 LEU 172 HB2 0.06 0.08 0.12 -0.04 1.64 1.86 2ppgB1 LEU 172 HB3 0.08 0.12 0.07 -0.04 1.64 1.87 2ppgB1 LEU 172 HG 0.26 0.00 -0.07 -0.04 1.64 1.79 2ppgB1 LEU 172 HD13 0.09 -0.01 0.01 -0.04 0.93 0.97 2ppgB1 LEU 172 HD23 0.17 -0.01 -0.04 -0.04 0.89 0.96 2ppgB1 ALA 173 H 0.01 0.46 -0.31 -0.55 8.40 8.01 2ppgB1 ALA 173 HA 0.12 -0.01 0.42 -0.75 4.34 4.12 2ppgB1 ALA 173 HB3 -0.26 0.06 0.09 -0.04 1.41 1.26 2ppgB1 ALA 174 H -0.05 0.66 -0.07 -0.55 8.40 8.39 2ppgB1 ALA 174 HA -0.01 0.03 0.31 -0.75 4.34 3.91 2ppgB1 ALA 174 HB3 -0.04 0.02 0.10 -0.04 1.41 1.45 2ppgB1 ALA 175 H -0.01 0.54 -0.23 -0.55 8.40 8.16 2ppgB1 ALA 175 HA -0.08 0.02 0.60 -0.75 4.34 4.13 2ppgB1 ALA 175 HB3 -0.18 0.01 0.06 -0.04 1.41 1.25 2ppgB1 TRP 176 H 0.21 0.56 -0.08 -0.55 7.97 8.10 2ppgB1 TRP 176 HA 0.03 0.03 0.58 -0.75 4.62 4.51 2ppgB1 TRP 176 HB2 0.15 0.18 0.17 -0.04 3.23 3.69 2ppgB1 TRP 176 HB3 -0.07 -0.08 0.04 -0.04 3.23 3.08 2ppgB1 TRP 176 HD1 -0.16 0.18 -0.01 -0.04 7.22 7.19 2ppgB1 TRP 176 HE1 -0.30 -0.04 -0.03 -0.04 10.20 9.78 2ppgB1 TRP 176 HE3 -0.49 -0.02 0.02 -0.04 7.59 7.06 2ppgB1 TRP 176 HZ2 0.02 -0.03 -0.05 -0.04 7.44 7.33 2ppgB1 TRP 176 HZ3 -0.04 0.02 -0.03 -0.04 7.13 7.04 2ppgB1 TRP 176 HH2 0.15 0.02 -0.03 -0.04 7.19 7.29 2ppgB1 GLN 177 H 0.30 0.42 -0.13 -0.55 8.47 8.52 2ppgB1 GLN 177 HA 0.42 0.38 0.72 -0.75 4.36 5.12 2ppgB1 GLN 177 HB2 0.25 0.01 0.08 -0.04 2.15 2.45 2ppgB1 GLN 177 HB3 0.12 0.09 0.18 -0.04 2.02 2.36 2ppgB1 GLN 177 HG2 0.11 -0.07 -0.14 -0.04 2.40 2.26 2ppgB1 GLN 177 HG3 0.21 0.04 0.10 -0.04 2.39 2.69 2ppgB1 GLN 177 HE21 0.03 0.51 0.19 -0.04 6.97 7.65 2ppgB1 GLN 177 HE22 0.10 -0.11 0.07 -0.04 7.69 7.71 2ppgB1 ALA 178 H 0.08 0.53 -0.14 -0.55 8.40 8.33 2ppgB1 ALA 178 HA 0.05 0.02 0.46 -0.75 4.34 4.12 2ppgB1 ALA 178 HB3 -0.01 0.02 0.17 -0.04 1.41 1.55 2ppgB1 LYS 179 H 0.18 0.18 -0.97 -0.55 8.42 7.25 2ppgB1 LYS 179 HA 0.06 0.17 0.92 -0.75 4.32 4.72 2ppgB1 LYS 179 HB2 0.21 0.08 0.12 -0.04 1.87 2.23 2ppgB1 LYS 179 HB3 0.26 -0.13 0.20 -0.04 1.79 2.09 2ppgB1 LYS 179 HG2 -0.06 0.01 0.01 -0.04 1.46 1.39 2ppgB1 LYS 179 HG3 -0.20 0.16 -0.10 -0.04 1.46 1.28 2ppgB1 LYS 179 HD2 -0.12 -0.05 0.04 -0.04 1.69 1.52 2ppgB1 LYS 179 HD3 -0.18 -0.04 0.01 -0.04 1.68 1.43 2ppgB1 LYS 179 HE2 -0.66 0.03 -0.08 -0.04 2.99 2.24 2ppgB1 LYS 179 HE3 -1.72 -0.01 -0.06 -0.04 2.99 1.15 2ppgB1 GLY 180 H 0.15 0.55 -0.16 -0.55 8.43 8.42 2ppgB1 GLY 180 HA2 0.02 0.06 0.24 -0.51 4.01 3.82 2ppgB1 GLY 180 HA3 -0.03 0.02 0.46 -0.51 4.01 3.95 2ppgB1 PHE 181 H 0.38 0.37 0.10 -0.55 8.34 8.64 2ppgB1 PHE 181 HA -0.08 0.12 0.87 -0.75 4.62 4.78 2ppgB1 PHE 181 HB2 0.17 0.26 0.00 -0.04 3.15 3.54 2ppgB1 PHE 181 HB3 -0.27 -0.04 -0.01 -0.04 3.06 2.71 2ppgB1 PHE 181 HD2 0.03 0.14 -0.17 -0.04 7.28 7.24 2ppgB1 PHE 181 HE2 -0.23 0.03 -0.17 -0.04 7.38 6.97 2ppgB1 PHE 181 HZ -0.71 0.05 -0.30 -0.04 7.32 6.33 2ppgB1 SER 182 H -0.10 0.20 0.19 -0.55 8.46 8.20 2ppgB1 SER 182 HA 0.20 0.23 0.93 -0.75 4.49 5.10 2ppgB1 SER 182 HB2 0.01 -0.01 0.13 -0.04 3.95 4.04 2ppgB1 SER 182 HB3 0.02 0.02 -0.13 -0.04 3.93 3.80 2ppgB1 SER 183 H -0.39 0.12 0.10 -0.55 8.46 7.74 2ppgB1 SER 183 HA -0.14 0.37 0.97 -0.75 4.49 4.93 2ppgB1 SER 183 HB2 -0.02 0.04 0.08 -0.04 3.95 4.00 2ppgB1 SER 183 HB3 -0.15 -0.02 -0.04 -0.04 3.93 3.68 2ppgB1 PHE 184 H 0.34 0.67 0.36 -0.55 8.34 9.16 2ppgB1 PHE 184 HA 0.30 0.10 1.03 -0.75 4.62 5.31 2ppgB1 PHE 184 HB2 0.16 0.03 -0.04 -0.04 3.15 3.26 2ppgB1 PHE 184 HB3 0.16 -0.01 -0.07 -0.04 3.06 3.11 2ppgB1 PHE 184 HD2 0.08 0.06 -0.19 -0.04 7.28 7.19 2ppgB1 PHE 184 HE2 0.13 0.02 -0.15 -0.04 7.38 7.34 2ppgB1 PHE 184 HZ 0.16 0.14 -0.14 -0.04 7.32 7.44 2ppgB1 LYS 185 H 0.40 0.88 0.36 -0.55 8.42 9.51 2ppgB1 LYS 185 HA 0.11 0.34 0.88 -0.75 4.32 4.89 2ppgB1 LYS 185 HB2 0.19 0.01 -0.16 -0.04 1.87 1.87 2ppgB1 LYS 185 HB3 0.29 -0.14 0.03 -0.04 1.79 1.93 2ppgB1 LYS 185 HG2 -0.07 -0.03 -0.29 -0.04 1.46 1.03 2ppgB1 LYS 185 HG3 -0.31 0.01 -0.34 -0.04 1.46 0.78 2ppgB1 LYS 185 HD2 -0.01 -0.00 -0.29 -0.04 1.69 1.35 2ppgB1 LYS 185 HD3 0.11 0.04 -0.23 -0.04 1.68 1.55 2ppgB1 LYS 185 HE2 0.25 -0.06 -0.15 -0.04 2.99 2.99 2ppgB1 LYS 185 HE3 0.08 -0.03 -0.19 -0.04 2.99 2.81 2ppgB1 PHE 186 H 0.02 0.67 0.28 -0.55 8.34 8.75 2ppgB1 PHE 186 HA 0.08 0.02 1.02 -0.75 4.62 4.98 2ppgB1 PHE 186 HB2 0.04 0.01 0.04 -0.04 3.15 3.19 2ppgB1 PHE 186 HB3 0.05 0.02 -0.05 -0.04 3.06 3.04 2ppgB1 PHE 186 HD2 0.02 0.05 -0.24 -0.04 7.28 7.08 2ppgB1 PHE 186 HE2 0.01 0.05 -0.13 -0.04 7.38 7.27 2ppgB1 PHE 186 HZ 0.00 0.13 -0.08 -0.04 7.32 7.33 2ppgB1 ALA 187 H 0.15 0.07 0.12 -0.55 8.40 8.20 2ppgB1 ALA 187 HA -0.02 0.16 0.77 -0.75 4.34 4.50 2ppgB1 ALA 187 HB3 0.04 0.01 0.06 -0.04 1.41 1.48 2ppgB1 SER 188 H -0.12 0.56 0.21 -0.55 8.46 8.56 2ppgB1 SER 188 HA 0.26 -0.02 0.41 -0.75 4.49 4.39 2ppgB1 SER 188 HB2 0.10 -0.07 -0.19 -0.04 3.95 3.75 2ppgB1 SER 188 HB3 -0.05 -0.00 0.03 -0.04 3.93 3.86 2ppgB1 PRO 189 HA 0.06 0.15 0.33 -0.51 4.44 4.46 2ppgB1 PRO 189 HB2 -0.04 -0.08 0.02 -0.04 2.28 2.14 2ppgB1 PRO 189 HB3 0.05 0.04 0.03 -0.04 2.02 2.10 2ppgB1 PRO 189 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 2ppgB1 PRO 189 HG3 0.13 0.08 0.00 -0.04 2.03 2.20 2ppgB1 PRO 189 HD2 -0.06 -0.01 -0.13 -0.04 3.68 3.43 2ppgB1 PRO 189 HD3 0.06 0.27 0.21 -0.04 3.65 4.15 2ppgB1 VAL 195 HA 0.10 -0.02 0.31 -0.75 4.13 3.77 2ppgB1 VAL 195 HB 0.06 0.03 -0.04 -0.04 2.12 2.13 2ppgB1 VAL 195 HG13 0.14 0.02 -0.05 -0.04 0.97 1.04 2ppgB1 VAL 195 HG23 0.07 0.00 0.03 -0.04 0.95 1.01 2ppgB1 ALA 196 H 0.05 0.17 0.14 -0.55 8.40 8.21 2ppgB1 ALA 196 HA 0.10 0.20 0.61 -0.75 4.34 4.50 2ppgB1 ALA 196 HB3 0.07 0.04 0.12 -0.04 1.41 1.60 2ppgB1 LYS 197 H 0.02 0.06 -0.04 -0.55 8.42 7.90 2ppgB1 LYS 197 HA -0.03 0.14 0.59 -0.75 4.32 4.27 2ppgB1 LYS 197 HB2 -0.02 -0.04 0.10 -0.04 1.87 1.87 2ppgB1 LYS 197 HB3 -0.03 -0.04 -0.02 -0.04 1.79 1.65 2ppgB1 LYS 197 HG2 0.01 0.01 0.04 -0.04 1.46 1.48 2ppgB1 LYS 197 HG3 0.00 -0.01 0.04 -0.04 1.46 1.44 2ppgB1 LYS 197 HD2 -0.01 0.07 0.03 -0.04 1.69 1.74 2ppgB1 LYS 197 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 2ppgB1 LYS 197 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 2ppgB1 LYS 197 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.88 2ppgB1 GLU 198 H -0.06 0.09 -0.20 -0.55 8.60 7.89 2ppgB1 GLU 198 HA -0.18 -0.08 0.19 -0.75 4.29 3.47 2ppgB1 GLU 198 HB2 -0.09 -0.05 0.05 -0.04 2.09 1.95 2ppgB1 GLU 198 HB3 -0.18 0.27 0.02 -0.04 1.99 2.05 2ppgB1 GLU 198 HG2 -0.48 0.08 -0.02 -0.04 2.34 1.87 2ppgB1 GLU 198 HG3 -0.66 -0.02 0.03 -0.04 2.34 1.65 2ppgB1 GLU 200 HA -0.69 -0.01 0.35 -0.75 4.29 3.18 2ppgB1 GLU 200 HB2 -0.32 0.14 0.19 -0.04 2.09 2.06 2ppgB1 GLU 200 HB3 -0.18 -0.04 0.15 -0.04 1.99 1.89 2ppgB1 GLU 200 HG2 -0.18 -0.08 -0.16 -0.04 2.34 1.88 2ppgB1 GLU 200 HG3 -0.46 0.02 0.05 -0.04 2.34 1.91 2ppgB1 ILE 201 H -0.17 0.60 -0.30 -0.55 8.25 7.83 2ppgB1 ILE 201 HA -0.12 0.00 0.47 -0.75 4.18 3.78 2ppgB1 ILE 201 HB -0.10 -0.00 0.02 -0.04 1.89 1.77 2ppgB1 ILE 201 HG12 -0.09 0.00 -0.09 -0.04 1.49 1.27 2ppgB1 ILE 201 HG13 -0.08 -0.00 0.06 -0.04 1.21 1.14 2ppgB1 ILE 201 HG23 -0.14 0.03 -0.09 -0.04 0.93 0.69 2ppgB1 ILE 201 HD13 -0.06 -0.03 -0.12 -0.04 0.88 0.63 2ppgB1 LEU 202 H -0.20 0.49 0.19 -0.55 8.37 8.30 2ppgB1 LEU 202 HA -0.16 -0.00 0.56 -0.75 4.35 3.99 2ppgB1 LEU 202 HB2 -0.25 0.17 0.04 -0.04 1.64 1.56 2ppgB1 LEU 202 HB3 -0.15 0.03 -0.15 -0.04 1.64 1.33 2ppgB1 LEU 202 HG -0.25 0.01 -0.00 -0.04 1.64 1.36 2ppgB1 LEU 202 HD13 -0.27 -0.01 -0.11 -0.04 0.93 0.50 2ppgB1 LEU 202 HD23 -0.17 -0.02 -0.04 -0.04 0.89 0.62 2ppgB1 ARG 203 H -0.15 0.17 -0.21 -0.55 8.46 7.72 2ppgB1 ARG 203 HA -0.05 0.18 0.53 -0.75 4.34 4.24 2ppgB1 ARG 203 HB2 -0.03 0.07 0.08 -0.04 1.90 1.98 2ppgB1 ARG 203 HB3 -0.15 0.05 0.13 -0.04 1.80 1.78 2ppgB1 ARG 203 HG2 0.04 0.02 0.02 -0.04 1.67 1.71 2ppgB1 ARG 203 HG3 -0.02 -0.11 -0.23 -0.04 1.67 1.27 2ppgB1 ARG 203 HD2 0.02 -0.13 -0.10 -0.04 3.22 2.97 2ppgB1 ARG 203 HD3 -0.01 0.09 0.03 -0.04 3.22 3.29 2ppgB1 GLU 204 H -0.13 0.64 -0.08 -0.55 8.60 8.48 2ppgB1 GLU 204 HA -0.06 0.01 0.36 -0.75 4.29 3.85 2ppgB1 GLU 204 HB2 -0.11 0.26 0.19 -0.04 2.09 2.38 2ppgB1 GLU 204 HB3 -0.08 -0.03 0.11 -0.04 1.99 1.95 2ppgB1 GLU 204 HG2 -0.06 -0.08 -0.02 -0.04 2.34 2.14 2ppgB1 GLU 204 HG3 -0.05 -0.03 -0.02 -0.04 2.34 2.20 2ppgB1 ARG 205 H -0.09 0.70 0.00 -0.55 8.46 8.52 2ppgB1 ARG 205 HA -0.06 -0.01 0.41 -0.75 4.34 3.93 2ppgB1 ARG 205 HB2 -0.08 -0.08 0.12 -0.04 1.90 1.83 2ppgB1 ARG 205 HB3 -0.10 0.08 0.10 -0.04 1.80 1.84 2ppgB1 ARG 205 HG2 -0.07 -0.09 -0.15 -0.04 1.67 1.32 2ppgB1 ARG 205 HG3 -0.07 0.04 -0.08 -0.04 1.67 1.52 2ppgB1 ARG 205 HD2 -0.04 0.06 0.10 -0.04 3.22 3.29 2ppgB1 ARG 205 HD3 -0.05 -0.06 0.00 -0.04 3.22 3.07 2ppgB1 LEU 206 H -0.09 0.29 -0.58 -0.55 8.37 7.44 2ppgB1 LEU 206 HA -0.07 0.10 0.78 -0.75 4.35 4.41 2ppgB1 LEU 206 HB2 -0.13 0.27 0.08 -0.04 1.64 1.82 2ppgB1 LEU 206 HB3 -0.12 -0.09 0.07 -0.04 1.64 1.45 2ppgB1 LEU 206 HG -0.23 0.00 -0.04 -0.04 1.64 1.33 2ppgB1 LEU 206 HD13 -0.82 -0.03 -0.13 -0.04 0.93 -0.09 2ppgB1 LEU 206 HD23 -0.20 -0.02 -0.24 -0.04 0.89 0.39 2ppgB1 GLY 207 H -0.04 0.37 -0.08 -0.55 8.43 8.12 2ppgB1 GLY 207 HA2 -0.02 0.02 0.37 -0.51 4.01 3.87 2ppgB1 GLY 207 HA3 -0.01 0.01 0.58 -0.51 4.01 4.08 2ppgB1 PRO 208 HA 0.01 0.26 0.47 -0.51 4.44 4.67 2ppgB1 PRO 208 HB2 0.01 0.02 0.13 -0.04 2.28 2.40 2ppgB1 PRO 208 HB3 0.01 0.02 0.07 -0.04 2.02 2.07 2ppgB1 PRO 208 HG2 0.00 0.02 -0.03 -0.04 2.03 1.98 2ppgB1 PRO 208 HG3 0.00 -0.01 0.06 -0.04 2.03 2.04 2ppgB1 PRO 208 HD2 0.00 0.07 0.16 -0.04 3.68 3.87 2ppgB1 PRO 208 HD3 -0.00 0.08 0.23 -0.04 3.65 3.92 2ppgB1 ALA 209 H 0.01 0.05 -0.22 -0.55 8.40 7.70 2ppgB1 ALA 209 HA -0.01 0.17 0.88 -0.75 4.34 4.63 2ppgB1 ALA 209 HB3 -0.00 -0.02 0.04 -0.04 1.41 1.39 2ppgB1 VAL 210 H 0.03 0.02 -0.05 -0.55 8.24 7.69 2ppgB1 VAL 210 HA 0.04 0.15 0.52 -0.75 4.13 4.09 2ppgB1 VAL 210 HB 0.07 0.12 0.02 -0.04 2.12 2.29 2ppgB1 VAL 210 HG13 0.22 -0.02 -0.34 -0.04 0.97 0.80 2ppgB1 VAL 210 HG23 0.25 -0.05 0.07 -0.04 0.95 1.18 2ppgB1 ARG 211 H -0.11 0.41 0.38 -0.55 8.46 8.59 2ppgB1 ARG 211 HA -0.05 0.31 1.09 -0.75 4.34 4.93 2ppgB1 ARG 211 HB2 -0.51 -0.05 0.07 -0.04 1.90 1.37 2ppgB1 ARG 211 HB3 -0.35 0.10 0.03 -0.04 1.80 1.54 2ppgB1 ARG 211 HG2 -0.79 -0.00 0.20 -0.04 1.67 1.04 2ppgB1 ARG 211 HG3 -2.58 -0.09 -0.04 -0.04 1.67 -1.08 2ppgB1 ARG 211 HD2 -0.55 0.05 -0.00 -0.04 3.22 2.68 2ppgB1 ARG 211 HD3 -0.47 0.04 0.02 -0.04 3.22 2.77 2ppgB1 ILE 212 H 0.15 0.34 0.19 -0.55 8.25 8.38 2ppgB1 ILE 212 HA 0.35 0.24 1.15 -0.75 4.18 5.16 2ppgB1 ILE 212 HB 0.17 0.06 0.02 -0.04 1.89 2.10 2ppgB1 ILE 212 HG12 0.16 -0.05 -0.33 -0.04 1.49 1.23 2ppgB1 ILE 212 HG13 0.14 -0.03 -0.64 -0.04 1.21 0.64 2ppgB1 ILE 212 HG23 0.28 -0.02 -0.22 -0.04 0.93 0.93 2ppgB1 ILE 212 HD13 0.01 0.02 -0.27 -0.04 0.88 0.60 2ppgB1 ALA 213 H 0.17 0.78 0.44 -0.55 8.40 9.25 2ppgB1 ALA 213 HA -0.34 0.11 0.95 -0.75 4.34 4.31 2ppgB1 ALA 213 HB3 -1.63 0.00 0.00 -0.04 1.41 -0.25 2ppgB1 CYS 214 H -0.41 0.62 0.34 -0.55 8.50 8.51 2ppgB1 CYS 214 HA -0.93 0.21 1.13 -0.75 4.58 4.24 2ppgB1 CYS 214 HB2 -0.47 0.05 -0.03 -0.04 2.97 2.49 2ppgB1 CYS 214 HB3 -0.27 0.01 0.18 -0.04 2.97 2.85 2ppgB1 ASP 215 H -0.36 0.59 0.18 -0.55 8.40 8.27 2ppgB1 ASP 215 HA -0.19 0.17 0.80 -0.75 4.63 4.66 2ppgB1 ASP 215 HB2 -0.06 -0.04 -0.10 -0.04 2.71 2.46 2ppgB1 ASP 215 HB3 0.02 -0.08 -0.00 -0.04 2.70 2.60 2ppgB1 HIS 217 HA -0.58 -0.08 0.19 -0.75 4.63 3.40 2ppgB1 HIS 217 HB2 0.07 0.05 0.24 -0.04 3.26 3.57 2ppgB1 HIS 217 HB3 0.24 -0.05 0.19 -0.04 3.20 3.53 2ppgB1 HIS 217 HD2 -0.05 0.04 -0.40 -0.04 6.97 6.51 2ppgB1 HIS 217 HE1 0.34 -0.02 -0.06 -0.04 7.75 7.97 2ppgB1 TRP 218 H -0.20 0.83 0.17 -0.55 7.97 8.22 2ppgB1 TRP 218 HA 0.04 0.13 -0.02 -0.75 4.62 4.02 2ppgB1 TRP 218 HB2 0.01 0.20 -0.30 -0.04 3.23 3.11 2ppgB1 TRP 218 HB3 0.00 -0.21 -0.15 -0.04 3.23 2.84 2ppgB1 TRP 218 HD1 -0.00 0.08 0.05 -0.04 7.22 7.30 2ppgB1 TRP 218 HE1 -0.07 -0.10 0.02 -0.04 10.20 10.01 2ppgB1 TRP 218 HE3 0.03 0.21 -0.23 -0.04 7.59 7.55 2ppgB1 TRP 218 HZ2 -0.17 -0.12 -0.02 -0.04 7.44 7.09 2ppgB1 TRP 218 HZ3 -0.20 0.01 -0.05 -0.04 7.13 6.85 2ppgB1 TRP 218 HH2 -0.16 -0.00 -0.05 -0.04 7.19 6.94 2ppgB1 ALA 219 H 0.10 0.46 -0.32 -0.55 8.40 8.09 2ppgB1 ALA 219 HA 0.02 -0.02 0.30 -0.75 4.34 3.89 2ppgB1 ALA 219 HB3 -0.07 -0.01 0.20 -0.04 1.41 1.49 2ppgB1 HIS 220 H 0.09 0.58 0.07 -0.55 8.41 8.59 2ppgB1 HIS 220 HA 0.05 0.05 0.64 -0.75 4.63 4.61 2ppgB1 HIS 220 HB2 0.03 0.27 0.01 -0.04 3.26 3.53 2ppgB1 HIS 220 HB3 0.03 -0.17 0.09 -0.04 3.20 3.10 2ppgB1 HIS 220 HD2 0.03 0.14 -0.33 -0.04 6.97 6.76 2ppgB1 HIS 220 HE1 0.04 -0.04 -0.10 -0.04 7.75 7.60 2ppgB1 THR 221 H 0.11 0.10 0.15 -0.55 8.28 8.10 2ppgB1 THR 221 HA 0.07 0.13 0.78 -0.75 4.39 4.61 2ppgB1 THR 221 HB 0.04 -0.04 0.15 -0.04 4.32 4.43 2ppgB1 THR 221 HG23 0.04 0.04 0.06 -0.04 1.22 1.32 2ppgB1 ALA 222 H 0.05 0.12 0.15 -0.55 8.40 8.17 2ppgB1 ALA 222 HA 0.04 0.17 0.32 -0.75 4.34 4.11 2ppgB1 ALA 222 HB3 0.03 0.00 0.12 -0.04 1.41 1.51 2ppgB1 SER 223 H 0.03 0.03 -0.16 -0.55 8.46 7.81 2ppgB1 SER 223 HA 0.01 0.13 0.34 -0.75 4.49 4.22 2ppgB1 SER 223 HB2 0.03 -0.11 0.06 -0.04 3.95 3.88 2ppgB1 SER 223 HB3 0.02 0.07 -0.09 -0.04 3.93 3.90 2ppgB1 GLU 224 H 0.05 0.01 -0.21 -0.55 8.60 7.90 2ppgB1 GLU 224 HA 0.02 0.06 0.47 -0.75 4.29 4.08 2ppgB1 GLU 224 HB2 0.12 0.01 0.17 -0.04 2.09 2.35 2ppgB1 GLU 224 HB3 0.10 0.09 0.03 -0.04 1.99 2.16 2ppgB1 GLU 224 HG2 0.07 0.06 0.05 -0.04 2.34 2.48 2ppgB1 GLU 224 HG3 0.05 -0.09 0.04 -0.04 2.34 2.30 2ppgB1 ALA 225 H 0.02 0.49 -0.16 -0.55 8.40 8.20 2ppgB1 ALA 225 HA -0.19 0.03 0.30 -0.75 4.34 3.72 2ppgB1 ALA 225 HB3 -0.01 0.05 -0.03 -0.04 1.41 1.37 2ppgB1 VAL 226 H -0.01 0.54 -0.14 -0.55 8.24 8.08 2ppgB1 VAL 226 HA -0.02 0.07 0.43 -0.75 4.13 3.86 2ppgB1 VAL 226 HB -0.00 0.03 0.11 -0.04 2.12 2.22 2ppgB1 VAL 226 HG13 -0.00 0.00 -0.13 -0.04 0.97 0.80 2ppgB1 VAL 226 HG23 0.00 0.03 -0.02 -0.04 0.95 0.92 2ppgB1 ALA 227 H -0.01 0.40 -0.13 -0.55 8.40 8.11 2ppgB1 ALA 227 HA -0.01 0.03 0.36 -0.75 4.34 3.96 2ppgB1 ALA 227 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.46 2ppgB1 LEU 228 H -0.05 0.54 -0.12 -0.55 8.37 8.20 2ppgB1 LEU 228 HA -0.02 -0.01 0.48 -0.75 4.35 4.04 2ppgB1 LEU 228 HB2 -0.14 0.09 0.09 -0.04 1.64 1.64 2ppgB1 LEU 228 HB3 -0.08 -0.02 -0.06 -0.04 1.64 1.44 2ppgB1 LEU 228 HG -0.08 0.11 0.03 -0.04 1.64 1.66 2ppgB1 LEU 228 HD13 -0.33 -0.03 -0.14 -0.04 0.93 0.40 2ppgB1 LEU 228 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 2ppgB1 ILE 229 H -0.05 0.68 -0.02 -0.55 8.25 8.31 2ppgB1 ILE 229 HA -0.02 0.00 0.41 -0.75 4.18 3.82 2ppgB1 ILE 229 HB -0.03 0.06 0.16 -0.04 1.89 2.05 2ppgB1 ILE 229 HG12 -0.05 -0.06 -0.01 -0.04 1.49 1.33 2ppgB1 ILE 229 HG13 -0.07 0.08 0.06 -0.04 1.21 1.25 2ppgB1 ILE 229 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.75 2ppgB1 ILE 229 HD13 -0.04 -0.03 -0.13 -0.04 0.88 0.64 2ppgB1 LYS 230 H -0.02 0.67 -0.10 -0.55 8.42 8.42 2ppgB1 LYS 230 HA -0.01 -0.01 0.40 -0.75 4.32 3.94 2ppgB1 LYS 230 HB2 -0.01 0.06 0.12 -0.04 1.87 2.00 2ppgB1 LYS 230 HB3 -0.01 -0.09 0.03 -0.04 1.79 1.68 2ppgB1 LYS 230 HG2 -0.01 -0.05 0.08 -0.04 1.46 1.44 2ppgB1 LYS 230 HG3 -0.01 0.09 0.05 -0.04 1.46 1.55 2ppgB1 LYS 230 HD2 -0.00 -0.07 -0.02 -0.04 1.69 1.56 2ppgB1 LYS 230 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.60 2ppgB1 LYS 230 HE2 -0.00 -0.04 0.07 -0.04 2.99 2.97 2ppgB1 LYS 230 HE3 -0.00 0.18 0.08 -0.04 2.99 3.21 2ppgB1 ALA 231 H -0.01 0.33 -0.50 -0.55 8.40 7.68 2ppgB1 ALA 231 HA -0.02 0.03 0.48 -0.75 4.34 4.07 2ppgB1 ALA 231 HB3 0.01 -0.02 0.14 -0.04 1.41 1.50 2ppgB1 GLU 233 HA 0.01 -0.22 0.35 -0.75 4.29 3.68 2ppgB1 GLU 233 HB2 -0.02 0.15 0.12 -0.04 2.09 2.30 2ppgB1 GLU 233 HB3 -0.01 -0.08 0.01 -0.04 1.99 1.86 2ppgB1 GLU 233 HG2 0.01 -0.08 0.11 -0.04 2.34 2.34 2ppgB1 GLU 233 HG3 0.00 0.19 0.08 -0.04 2.34 2.58 2ppgB1 PRO 234 HA -0.11 0.03 0.58 -0.51 4.44 4.43 2ppgB1 PRO 234 HB2 -0.54 0.04 0.02 -0.04 2.28 1.76 2ppgB1 PRO 234 HB3 -0.18 -0.07 0.15 -0.04 2.02 1.89 2ppgB1 PRO 234 HG2 -0.14 0.02 0.03 -0.04 2.03 1.90 2ppgB1 PRO 234 HG3 -0.09 -0.05 0.06 -0.04 2.03 1.90 2ppgB1 PRO 234 HD2 -0.15 0.17 -1.20 -0.04 3.68 2.46 2ppgB1 PRO 234 HD3 -0.07 0.30 -0.11 -0.04 3.65 3.73 2ppgB1 HIS 235 H -0.11 0.14 -0.51 -0.55 8.41 7.39 2ppgB1 HIS 235 HA 0.01 0.18 0.82 -0.75 4.63 4.89 2ppgB1 HIS 235 HB2 0.02 0.04 -0.03 -0.04 3.26 3.25 2ppgB1 HIS 235 HB3 0.01 -0.05 0.15 -0.04 3.20 3.26 2ppgB1 HIS 235 HD2 -0.00 0.04 0.00 -0.04 6.97 6.96 2ppgB1 HIS 235 HE1 -0.00 0.01 0.05 -0.04 7.75 7.76 2ppgB1 GLY 236 H 0.03 0.52 -0.09 -0.55 8.43 8.34 2ppgB1 GLY 236 HA2 0.05 0.02 0.35 -0.51 4.01 3.92 2ppgB1 GLY 236 HA3 0.06 0.08 0.45 -0.51 4.01 4.09 2ppgB1 LEU 237 H 0.06 0.11 0.12 -0.55 8.37 8.12 2ppgB1 LEU 237 HA 0.11 0.23 0.67 -0.75 4.35 4.61 2ppgB1 LEU 237 HB2 0.07 0.06 0.03 -0.04 1.64 1.75 2ppgB1 LEU 237 HB3 0.04 -0.05 0.13 -0.04 1.64 1.72 2ppgB1 LEU 237 HG -0.01 -0.06 -0.34 -0.04 1.64 1.18 2ppgB1 LEU 237 HD13 0.00 0.03 0.06 -0.04 0.93 0.98 2ppgB1 LEU 237 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 2ppgB1 TRP 238 H 0.22 0.62 0.22 -0.55 7.97 8.49 2ppgB1 TRP 238 HA 0.01 0.07 0.35 -0.75 4.62 4.30 2ppgB1 TRP 238 HB2 -0.04 -0.05 -0.06 -0.04 3.23 3.04 2ppgB1 TRP 238 HB3 -0.26 -0.09 -0.36 -0.04 3.23 2.49 2ppgB1 TRP 238 HD1 0.10 0.04 -0.07 -0.04 7.22 7.24 2ppgB1 TRP 238 HE1 0.12 0.01 -0.14 -0.04 10.20 10.14 2ppgB1 TRP 238 HE3 -0.23 0.01 -0.25 -0.04 7.59 7.08 2ppgB1 TRP 238 HZ2 0.08 0.02 -0.20 -0.04 7.44 7.30 2ppgB1 TRP 238 HZ3 -0.25 -0.07 -0.29 -0.04 7.13 6.48 2ppgB1 TRP 238 HH2 -0.06 -0.02 -0.25 -0.04 7.19 6.82 2ppgB1 PHE 239 H -0.53 0.08 0.09 -0.55 8.34 7.43 2ppgB1 PHE 239 HA -0.13 0.28 0.31 -0.75 4.62 4.33 2ppgB1 PHE 239 HB2 -0.31 0.04 -0.09 -0.04 3.15 2.75 2ppgB1 PHE 239 HB3 -0.43 0.10 -0.10 -0.04 3.06 2.59 2ppgB1 PHE 239 HD2 -1.31 0.05 -0.49 -0.04 7.28 5.49 2ppgB1 PHE 239 HE2 -1.71 -0.02 -0.26 -0.04 7.38 5.35 2ppgB1 PHE 239 HZ -1.01 -0.02 -0.25 -0.04 7.32 6.00 2ppgB1 ALA 240 H 0.04 0.67 0.26 -0.55 8.40 8.83 2ppgB1 ALA 240 HA -0.12 0.24 0.98 -0.75 4.34 4.69 2ppgB1 ALA 240 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 2ppgB1 GLU 241 H -0.12 0.63 0.30 -0.55 8.60 8.86 2ppgB1 GLU 241 HA -0.14 0.32 1.08 -0.75 4.29 4.81 2ppgB1 GLU 241 HB2 0.10 -0.01 -0.13 -0.04 2.09 2.01 2ppgB1 GLU 241 HB3 -0.11 -0.04 0.09 -0.04 1.99 1.88 2ppgB1 GLU 241 HG2 -0.39 -0.01 -0.22 -0.04 2.34 1.68 2ppgB1 GLU 241 HG3 -0.24 0.02 -0.06 -0.04 2.34 2.02 2ppgB1 ALA 242 H -0.25 0.56 0.35 -0.55 8.40 8.51 2ppgB1 ALA 242 HA -0.32 0.00 0.42 -0.75 4.34 3.69 2ppgB1 ALA 242 HB3 -1.30 0.01 0.06 -0.04 1.41 0.14 2ppgB1 PRO 243 HA -0.03 0.14 0.28 -0.51 4.44 4.32 2ppgB1 PRO 243 HB2 -0.01 -0.03 -0.14 -0.04 2.28 2.06 2ppgB1 PRO 243 HB3 -0.05 0.07 -0.07 -0.04 2.02 1.93 2ppgB1 PRO 243 HG2 -0.00 -0.03 -0.03 -0.04 2.03 1.93 2ppgB1 PRO 243 HG3 -0.03 0.12 -0.04 -0.04 2.03 2.04 2ppgB1 PRO 243 HD2 -0.07 0.04 0.12 -0.04 3.68 3.72 2ppgB1 PRO 243 HD3 -0.10 0.16 -0.15 -0.04 3.65 3.52 2ppgB1 VAL 244 H 0.04 0.13 -0.22 -0.55 8.24 7.64 2ppgB1 VAL 244 HA 0.15 0.31 0.84 -0.75 4.13 4.68 2ppgB1 VAL 244 HB 0.10 -0.13 0.18 -0.04 2.12 2.22 2ppgB1 VAL 244 HG13 0.07 -0.01 -0.47 -0.04 0.97 0.52 2ppgB1 VAL 244 HG23 0.08 0.02 -0.19 -0.04 0.95 0.82 2ppgB1 ARG 245 H 0.13 0.10 0.23 -0.55 8.46 8.37 2ppgB1 ARG 245 HA 0.29 0.10 0.42 -0.75 4.34 4.39 2ppgB1 ARG 245 HB2 0.07 -0.19 0.02 -0.04 1.90 1.75 2ppgB1 ARG 245 HB3 0.04 -0.01 0.13 -0.04 1.80 1.92 2ppgB1 ARG 245 HG2 0.09 0.10 0.21 -0.04 1.67 2.03 2ppgB1 ARG 245 HG3 0.05 -0.05 0.06 -0.04 1.67 1.68 2ppgB1 ARG 245 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 2ppgB1 ARG 245 HD3 0.10 0.13 -0.08 -0.04 3.22 3.32 2ppgB1 THR 246 H 0.08 0.15 0.17 -0.55 8.28 8.14 2ppgB1 THR 246 HA 0.26 0.12 0.35 -0.75 4.39 4.37 2ppgB1 THR 246 HB 0.01 -0.03 0.08 -0.04 4.32 4.34 2ppgB1 THR 246 HG23 0.20 0.01 -0.05 -0.04 1.22 1.35 2ppgB1 GLU 247 H 0.03 0.05 -0.20 -0.55 8.60 7.94 2ppgB1 GLU 247 HA 0.01 0.16 0.35 -0.75 4.29 4.06 2ppgB1 GLU 247 HB2 0.00 -0.01 0.01 -0.04 2.09 2.05 2ppgB1 GLU 247 HB3 -0.01 0.03 0.11 -0.04 1.99 2.08 2ppgB1 GLU 247 HG2 -0.03 0.05 0.02 -0.04 2.34 2.33 2ppgB1 GLU 247 HG3 -0.02 0.03 -0.03 -0.04 2.34 2.28 2ppgB1 ASP 248 H 0.07 0.33 -0.57 -0.55 8.40 7.68 2ppgB1 ASP 248 HA 0.03 0.07 0.51 -0.75 4.63 4.49 2ppgB1 ASP 248 HB2 0.05 -0.02 0.09 -0.04 2.71 2.79 2ppgB1 ASP 248 HB3 0.07 0.19 0.15 -0.04 2.70 3.07 2ppgB1 ILE 249 H 0.02 0.57 -0.21 -0.55 8.25 8.08 2ppgB1 ILE 249 HA 0.04 0.11 0.37 -0.75 4.18 3.94 2ppgB1 ILE 249 HB -0.00 -0.03 0.08 -0.04 1.89 1.90 2ppgB1 ILE 249 HG12 0.02 0.06 -0.01 -0.04 1.49 1.51 2ppgB1 ILE 249 HG13 0.00 0.09 0.03 -0.04 1.21 1.29 2ppgB1 ILE 249 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.82 2ppgB1 ILE 249 HD13 -0.06 -0.00 -0.01 -0.04 0.88 0.77 2ppgB1 ASP 250 H 0.02 0.06 -0.22 -0.55 8.40 7.71 2ppgB1 ASP 250 HA 0.01 0.18 0.48 -0.75 4.63 4.55 2ppgB1 ASP 250 HB2 0.01 -0.09 0.11 -0.04 2.71 2.70 2ppgB1 ASP 250 HB3 0.01 0.03 -0.05 -0.04 2.70 2.65 2ppgB1 GLY 251 H 0.03 0.04 -0.07 -0.55 8.43 7.88 2ppgB1 GLY 251 HA2 0.03 -0.01 0.43 -0.51 4.01 3.95 2ppgB1 GLY 251 HA3 0.04 -0.01 0.33 -0.51 4.01 3.86 2ppgB1 LEU 252 H 0.04 0.51 -0.29 -0.55 8.37 8.08 2ppgB1 LEU 252 HA 0.03 -0.00 0.34 -0.75 4.35 3.96 2ppgB1 LEU 252 HB2 0.07 0.01 -0.00 -0.04 1.64 1.68 2ppgB1 LEU 252 HB3 0.05 0.09 0.09 -0.04 1.64 1.83 2ppgB1 LEU 252 HG 0.04 0.22 -0.06 -0.04 1.64 1.81 2ppgB1 LEU 252 HD13 0.04 -0.03 -0.03 -0.04 0.93 0.87 2ppgB1 LEU 252 HD23 0.12 -0.02 -0.10 -0.04 0.89 0.85 2ppgB1 ALA 253 H 0.03 0.43 -0.09 -0.55 8.40 8.22 2ppgB1 ALA 253 HA 0.02 0.12 0.41 -0.75 4.34 4.14 2ppgB1 ALA 253 HB3 0.01 0.01 0.13 -0.04 1.41 1.53 2ppgB1 ARG 254 H 0.02 0.59 -0.08 -0.55 8.46 8.44 2ppgB1 ARG 254 HA 0.01 0.05 0.45 -0.75 4.34 4.10 2ppgB1 ARG 254 HB2 0.01 -0.05 0.05 -0.04 1.90 1.87 2ppgB1 ARG 254 HB3 0.02 0.00 0.14 -0.04 1.80 1.92 2ppgB1 ARG 254 HG2 0.01 -0.16 -0.07 -0.04 1.67 1.41 2ppgB1 ARG 254 HG3 0.01 0.06 -0.36 -0.04 1.67 1.34 2ppgB1 ARG 254 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.08 2ppgB1 ARG 254 HD3 0.01 0.08 0.02 -0.04 3.22 3.29 2ppgB1 VAL 255 H 0.02 0.54 -0.20 -0.55 8.24 8.04 2ppgB1 VAL 255 HA 0.01 -0.03 0.41 -0.75 4.13 3.76 2ppgB1 VAL 255 HB 0.01 0.14 0.18 -0.04 2.12 2.41 2ppgB1 VAL 255 HG13 -0.01 -0.01 -0.20 -0.04 0.97 0.72 2ppgB1 VAL 255 HG23 0.01 -0.03 -0.02 -0.04 0.95 0.87 2ppgB1 ALA 256 H 0.01 0.56 -0.02 -0.55 8.40 8.41 2ppgB1 ALA 256 HA 0.00 0.05 0.43 -0.75 4.34 4.07 2ppgB1 ALA 256 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2ppgB1 ALA 257 H 0.01 0.38 -0.27 -0.55 8.40 7.98 2ppgB1 ALA 257 HA 0.01 0.14 0.69 -0.75 4.34 4.42 2ppgB1 ALA 257 HB3 0.01 -0.03 0.11 -0.04 1.41 1.46 2ppgB1 SER 258 H 0.00 0.36 -0.48 -0.55 8.46 7.80 2ppgB1 SER 258 HA 0.00 0.14 0.93 -0.75 4.49 4.81 2ppgB1 SER 258 HB2 0.00 0.04 0.08 -0.04 3.95 4.03 2ppgB1 SER 258 HB3 0.00 -0.14 0.11 -0.04 3.93 3.86 2ppgB1 VAL 259 H 0.00 0.37 -0.07 -0.55 8.24 7.99 2ppgB1 VAL 259 HA 0.00 0.10 0.89 -0.75 4.13 4.37 2ppgB1 VAL 259 HB 0.00 -0.14 0.05 -0.04 2.12 1.98 2ppgB1 VAL 259 HG13 -0.01 -0.01 -0.16 -0.04 0.97 0.75 2ppgB1 VAL 259 HG23 -0.00 0.11 -0.15 -0.04 0.95 0.86 2ppgB1 SER 260 H 0.01 0.08 0.11 -0.55 8.46 8.12 2ppgB1 SER 260 HA 0.01 0.10 0.54 -0.75 4.49 4.39 2ppgB1 SER 260 HB2 0.02 -0.02 0.10 -0.04 3.95 4.01 2ppgB1 SER 260 HB3 0.02 0.00 0.04 -0.04 3.93 3.95 2ppgB1 THR 261 H 0.02 -0.04 -0.05 -0.55 8.28 7.65 2ppgB1 THR 261 HA 0.05 0.05 0.21 -0.75 4.39 3.94 2ppgB1 ALA 262 H 0.06 0.17 0.17 -0.55 8.40 8.26 2ppgB1 ALA 262 HA 0.01 0.10 0.62 -0.75 4.34 4.31 2ppgB1 ALA 262 HB3 0.02 0.01 0.13 -0.04 1.41 1.54 2ppgB1 ILE 263 H -0.02 0.13 0.28 -0.55 8.25 8.09 2ppgB1 ILE 263 HA -0.03 0.20 0.95 -0.75 4.18 4.54 2ppgB1 ILE 263 HB -0.02 -0.01 0.19 -0.04 1.89 2.01 2ppgB1 ILE 263 HG12 -0.01 0.15 -0.00 -0.04 1.49 1.59 2ppgB1 ILE 263 HG13 -0.01 -0.04 -0.09 -0.04 1.21 1.03 2ppgB1 ILE 263 HG23 -0.04 -0.02 -0.03 -0.04 0.93 0.80 2ppgB1 ILE 263 HD13 -0.02 -0.00 -0.24 -0.04 0.88 0.58 2ppgB1 ALA 264 H -0.10 0.85 0.44 -0.55 8.40 9.04 2ppgB1 ALA 264 HA -0.24 0.29 1.06 -0.75 4.34 4.69 2ppgB1 ALA 264 HB3 -0.49 -0.01 -0.16 -0.04 1.41 0.71 2ppgB1 VAL 265 H -0.27 0.70 0.35 -0.55 8.24 8.47 2ppgB1 VAL 265 HA -0.30 0.05 0.78 -0.75 4.13 3.91 2ppgB1 VAL 265 HB -0.17 -0.13 0.12 -0.04 2.12 1.90 2ppgB1 VAL 265 HG13 -0.06 0.00 -0.12 -0.04 0.97 0.76 2ppgB1 VAL 265 HG23 -0.01 0.03 -0.16 -0.04 0.95 0.77 2ppgB1 GLY 266 H -0.64 0.07 0.14 -0.55 8.43 7.46 2ppgB1 GLY 266 HA2 -3.22 0.05 0.23 -0.51 4.01 0.56 2ppgB1 GLY 266 HA3 -1.19 0.17 0.77 -0.51 4.01 3.25 2ppgB1 GLU 267 H -0.39 0.08 0.02 -0.55 8.60 7.77 2ppgB1 GLU 267 HA -0.25 0.17 0.30 -0.75 4.29 3.76 2ppgB1 GLU 267 HB2 -0.72 -0.01 0.02 -0.04 2.09 1.34 2ppgB1 GLU 267 HB3 -0.40 0.12 0.06 -0.04 1.99 1.73 2ppgB1 GLU 267 HG2 -0.16 -0.02 0.04 -0.04 2.34 2.16 2ppgB1 GLU 267 HG3 0.09 -0.08 0.00 -0.04 2.34 2.31 2ppgB1 GLU 268 H -0.16 -0.04 -0.29 -0.55 8.60 7.55 2ppgB1 GLU 268 HA -0.19 0.23 0.73 -0.75 4.29 4.30 2ppgB1 GLU 268 HB2 -0.20 0.00 0.16 -0.04 2.09 2.01 2ppgB1 GLU 268 HB3 -0.06 -0.02 0.03 -0.04 1.99 1.89 2ppgB1 GLU 268 HG2 0.20 0.06 -0.26 -0.04 2.34 2.30 2ppgB1 GLU 268 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.21 2ppgB1 TRP 269 H -0.09 0.48 -0.30 -0.55 7.97 7.51 2ppgB1 TRP 269 HA -0.08 0.06 0.56 -0.75 4.62 4.39 2ppgB1 TRP 269 HB2 -0.05 0.13 0.00 -0.04 3.23 3.28 2ppgB1 TRP 269 HB3 -0.05 -0.16 0.18 -0.04 3.23 3.16 2ppgB1 TRP 269 HD1 -0.04 -0.03 -0.25 -0.04 7.22 6.86 2ppgB1 TRP 269 HE1 0.01 0.01 -0.03 -0.04 10.20 10.15 2ppgB1 TRP 269 HE3 -0.07 0.04 -0.07 -0.04 7.59 7.45 2ppgB1 TRP 269 HZ2 -0.02 0.00 -0.10 -0.04 7.44 7.28 2ppgB1 TRP 269 HZ3 -0.06 0.06 -0.13 -0.04 7.13 6.97 2ppgB1 TRP 269 HH2 -0.04 0.03 -0.19 -0.04 7.19 6.96 2ppgB1 ARG 270 H 0.17 -0.05 0.22 -0.55 8.46 8.24 2ppgB1 ARG 270 HA 0.09 0.26 0.79 -0.75 4.34 4.73 2ppgB1 ARG 270 HB2 0.07 -0.03 0.16 -0.04 1.90 2.06 2ppgB1 ARG 270 HB3 0.11 0.06 0.05 -0.04 1.80 1.98 2ppgB1 ARG 270 HG2 -0.05 0.06 -0.34 -0.04 1.67 1.31 2ppgB1 ARG 270 HG3 -0.00 -0.37 0.05 -0.04 1.67 1.31 2ppgB1 ARG 270 HD2 0.03 0.07 0.03 -0.04 3.22 3.31 2ppgB1 ARG 270 HD3 -0.07 0.26 0.06 -0.04 3.22 3.43 2ppgB1 THR 271 H 0.05 -0.00 0.26 -0.55 8.28 8.03 2ppgB1 THR 271 HA 0.01 0.33 0.91 -0.75 4.39 4.88 2ppgB1 THR 271 HB -0.11 0.00 0.18 -0.04 4.32 4.36 2ppgB1 THR 271 HG23 0.10 0.06 -0.13 -0.04 1.22 1.21 2ppgB1 VAL 272 H -0.20 0.23 0.13 -0.55 8.24 7.85 2ppgB1 VAL 272 HA -0.15 0.10 0.33 -0.75 4.13 3.65 2ppgB1 VAL 272 HB -0.18 0.05 -0.06 -0.04 2.12 1.89 2ppgB1 VAL 272 HG13 -0.48 0.00 -0.02 -0.04 0.97 0.43 2ppgB1 VAL 272 HG23 -0.34 0.03 -0.06 -0.04 0.95 0.54 2ppgB1 HIS 273 H -0.40 -0.01 -0.26 -0.55 8.41 7.19 2ppgB1 HIS 273 HA -0.22 0.13 0.41 -0.75 4.63 4.19 2ppgB1 HIS 273 HB2 -0.10 -0.05 0.00 -0.04 3.26 3.08 2ppgB1 HIS 273 HB3 -0.11 0.03 0.02 -0.04 3.20 3.09 2ppgB1 HIS 273 HD2 -0.09 0.01 0.01 -0.04 6.97 6.86 2ppgB1 HIS 273 HE1 -0.06 0.02 -0.02 -0.04 7.75 7.65 2ppgB1 ASP 274 H -0.19 0.18 -0.32 -0.55 8.40 7.53 2ppgB1 ASP 274 HA -0.41 0.05 0.29 -0.75 4.63 3.81 2ppgB1 ASP 274 HB2 -0.43 0.20 0.18 -0.04 2.71 2.62 2ppgB1 ASP 274 HB3 -1.26 -0.02 0.13 -0.04 2.70 1.51 2ppgB1 VAL 276 HA -0.12 -0.05 0.29 -0.75 4.13 3.50 2ppgB1 VAL 276 HB -0.16 0.10 0.09 -0.04 2.12 2.11 2ppgB1 VAL 276 HG13 -0.03 -0.02 -0.11 -0.04 0.97 0.78 2ppgB1 VAL 276 HG23 -0.48 0.06 0.04 -0.04 0.95 0.52 2ppgB1 PRO 277 HA -0.06 0.04 0.48 -0.51 4.44 4.38 2ppgB1 PRO 277 HB2 -0.14 0.02 0.05 -0.04 2.28 2.17 2ppgB1 PRO 277 HB3 -0.09 -0.04 0.09 -0.04 2.02 1.95 2ppgB1 PRO 277 HG2 -0.19 0.03 0.05 -0.04 2.03 1.87 2ppgB1 PRO 277 HG3 -0.12 -0.03 0.05 -0.04 2.03 1.90 2ppgB1 PRO 277 HD2 -0.30 0.22 -1.44 -0.04 3.68 2.12 2ppgB1 PRO 277 HD3 -0.17 0.18 0.01 -0.04 3.65 3.63 2ppgB1 ARG 278 H -0.17 0.31 -0.00 -0.55 8.46 8.04 2ppgB1 ARG 278 HA 0.00 0.08 0.46 -0.75 4.34 4.13 2ppgB1 ARG 278 HB2 0.01 0.07 -0.02 -0.04 1.90 1.91 2ppgB1 ARG 278 HB3 0.15 -0.00 -0.14 -0.04 1.80 1.77 2ppgB1 ARG 278 HG2 0.29 -0.03 -0.06 -0.04 1.67 1.84 2ppgB1 ARG 278 HG3 0.06 -0.03 -0.02 -0.04 1.67 1.63 2ppgB1 ARG 278 HD2 -0.20 -0.11 0.07 -0.04 3.22 2.93 2ppgB1 ARG 278 HD3 -0.56 0.21 0.07 -0.04 3.22 2.89 2ppgB1 VAL 279 H -0.01 0.19 -0.21 -0.55 8.24 7.65 2ppgB1 VAL 279 HA -0.00 0.06 0.62 -0.75 4.13 4.06 2ppgB1 VAL 279 HB -0.07 0.07 0.04 -0.04 2.12 2.12 2ppgB1 VAL 279 HG13 0.14 0.00 -0.03 -0.04 0.97 1.03 2ppgB1 VAL 279 HG23 -0.55 0.02 -0.12 -0.04 0.95 0.26 2ppgB1 ALA 280 H -0.03 0.57 -0.15 -0.55 8.40 8.25 2ppgB1 ALA 280 HA -0.01 0.03 0.40 -0.75 4.34 4.00 2ppgB1 ALA 280 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2ppgB1 ARG 281 H -0.01 0.35 -0.29 -0.55 8.46 7.97 2ppgB1 ARG 281 HA 0.00 0.08 0.47 -0.75 4.34 4.14 2ppgB1 ARG 281 HB2 0.01 0.03 0.08 -0.04 1.90 1.98 2ppgB1 ARG 281 HB3 0.01 -0.05 0.14 -0.04 1.80 1.85 2ppgB1 ARG 281 HG2 -0.01 0.09 0.02 -0.04 1.67 1.73 2ppgB1 ARG 281 HG3 -0.00 -0.11 -0.02 -0.04 1.67 1.50 2ppgB1 ARG 281 HD2 -0.00 0.07 -0.09 -0.04 3.22 3.16 2ppgB1 ARG 281 HD3 -0.00 -0.08 -0.04 -0.04 3.22 3.05 2ppgB1 ARG 282 H 0.00 0.45 -0.90 -0.55 8.46 7.46 2ppgB1 ARG 282 HA 0.01 0.05 0.35 -0.75 4.34 3.99 2ppgB1 ARG 282 HB2 0.01 0.04 0.16 -0.04 1.90 2.08 2ppgB1 ARG 282 HB3 0.02 -0.01 0.16 -0.04 1.80 1.92 2ppgB1 ARG 282 HG2 0.02 0.06 0.04 -0.04 1.67 1.75 2ppgB1 ARG 282 HG3 0.01 0.04 -0.27 -0.04 1.67 1.42 2ppgB1 ARG 282 HD2 0.02 -0.01 0.02 -0.04 3.22 3.20 2ppgB1 ARG 282 HD3 0.02 -0.05 -0.00 -0.04 3.22 3.14 2ppgB1 ALA 283 H 0.03 0.51 -0.03 -0.55 8.40 8.36 2ppgB1 ALA 283 HA 0.02 0.24 0.57 -0.75 4.34 4.42 2ppgB1 ALA 283 HB3 0.04 -0.05 -0.08 -0.04 1.41 1.28 2ppgB1 LEU 284 H 0.03 0.23 -0.19 -0.55 8.37 7.89 2ppgB1 LEU 284 HA -0.00 0.15 0.79 -0.75 4.35 4.53 2ppgB1 LEU 284 HB2 -0.02 0.07 0.02 -0.04 1.64 1.67 2ppgB1 LEU 284 HB3 0.07 -0.06 -0.37 -0.04 1.64 1.24 2ppgB1 LEU 284 HG 0.04 0.09 -0.34 -0.04 1.64 1.39 2ppgB1 LEU 284 HD13 0.09 0.01 -0.34 -0.04 0.93 0.64 2ppgB1 LEU 284 HD23 0.14 -0.03 -0.30 -0.04 0.89 0.66 2ppgB1 ALA 285 H -0.04 0.42 0.36 -0.55 8.40 8.59 2ppgB1 ALA 285 HA -0.00 0.26 1.00 -0.75 4.34 4.85 2ppgB1 ALA 285 HB3 -0.01 0.00 0.18 -0.04 1.41 1.53 2ppgB1 ILE 286 H -0.11 0.33 0.26 -0.55 8.25 8.18 2ppgB1 ILE 286 HA -0.13 0.33 0.99 -0.75 4.18 4.62 2ppgB1 ILE 286 HB -0.37 -0.09 -0.04 -0.04 1.89 1.34 2ppgB1 ILE 286 HG12 -0.20 0.04 -0.18 -0.04 1.49 1.11 2ppgB1 ILE 286 HG13 -0.14 -0.05 -0.55 -0.04 1.21 0.43 2ppgB1 ILE 286 HG23 -0.46 -0.02 -0.36 -0.04 0.93 0.04 2ppgB1 ILE 286 HD13 -0.44 -0.00 -0.23 -0.04 0.88 0.17 2ppgB1 VAL 287 H -0.12 0.73 0.26 -0.55 8.24 8.56 2ppgB1 VAL 287 HA -0.26 0.30 1.14 -0.75 4.13 4.55 2ppgB1 VAL 287 HB -0.18 -0.07 -0.18 -0.04 2.12 1.65 2ppgB1 VAL 287 HG13 -0.08 -0.02 -0.04 -0.04 0.97 0.79 2ppgB1 VAL 287 HG23 -0.05 0.02 -0.07 -0.04 0.95 0.82 2ppgB1 GLN 288 H -0.40 0.36 0.03 -0.55 8.47 7.91 2ppgB1 GLN 288 HA -0.19 0.43 0.60 -0.75 4.36 4.46 2ppgB1 GLN 288 HB2 -0.28 -0.29 -0.16 -0.04 2.15 1.38 2ppgB1 GLN 288 HB3 -0.10 -0.00 -0.06 -0.04 2.02 1.81 2ppgB1 GLN 288 HG2 -0.33 0.26 -0.25 -0.04 2.40 2.05 2ppgB1 GLN 288 HG3 -0.36 -0.03 -0.56 -0.04 2.39 1.40 2ppgB1 GLN 288 HE21 -0.11 -0.05 -0.21 -0.04 6.97 6.56 2ppgB1 GLN 288 HE22 -0.40 0.11 -0.23 -0.04 7.69 7.14 2ppgB1 PRO 289 HA -0.14 0.10 0.15 -0.51 4.44 4.04 2ppgB1 PRO 289 HB2 -0.28 0.01 -0.10 -0.04 2.28 1.88 2ppgB1 PRO 289 HB3 -0.28 0.04 -0.06 -0.04 2.02 1.69 2ppgB1 PRO 289 HG2 -0.51 0.02 -0.03 -0.04 2.03 1.47 2ppgB1 PRO 289 HG3 -0.68 0.10 -0.08 -0.04 2.03 1.33 2ppgB1 PRO 289 HD2 -0.18 0.14 -0.24 -0.04 3.68 3.36 2ppgB1 PRO 289 HD3 -0.25 0.11 -0.46 -0.04 3.65 3.01 2ppgB1 GLU 290 H 0.06 0.28 0.07 -0.55 8.60 8.46 2ppgB1 GLU 290 HA 0.21 0.28 0.72 -0.75 4.29 4.74 2ppgB1 GLU 290 HB2 0.03 -0.00 -0.03 -0.04 2.09 2.05 2ppgB1 GLU 290 HB3 0.09 0.21 0.15 -0.04 1.99 2.41 2ppgB1 GLU 290 HG2 0.20 -0.00 -0.12 -0.04 2.34 2.37 2ppgB1 GLU 290 HG3 -0.01 -0.19 -0.36 -0.04 2.34 1.74 2ppgB1 GLY 292 HA2 -0.69 0.01 0.30 -0.51 4.01 3.12 2ppgB1 GLY 292 HA3 -1.36 -0.04 0.13 -0.51 4.01 2.24 2ppgB1 HIS 293 H -0.03 0.45 -0.36 -0.55 8.41 7.92 2ppgB1 HIS 293 HA -0.06 0.00 0.71 -0.75 4.63 4.54 2ppgB1 HIS 293 HB2 -0.05 0.17 0.17 -0.04 3.26 3.51 2ppgB1 HIS 293 HB3 -0.06 0.11 0.09 -0.04 3.20 3.30 2ppgB1 HIS 293 HD2 -0.23 0.24 0.08 -0.04 6.97 7.01 2ppgB1 HIS 293 HE1 -0.98 -0.08 -0.00 -0.04 7.75 6.65 2ppgB1 LYS 294 H 0.09 0.06 0.03 -0.55 8.42 8.05 2ppgB1 LYS 294 HA 0.12 0.29 0.88 -0.75 4.32 4.86 2ppgB1 LYS 294 HB2 0.22 -0.05 -0.06 -0.04 1.87 1.94 2ppgB1 LYS 294 HB3 0.13 -0.03 -0.16 -0.04 1.79 1.69 2ppgB1 LYS 294 HG2 0.13 0.06 -0.28 -0.04 1.46 1.33 2ppgB1 LYS 294 HG3 0.16 0.10 -0.12 -0.04 1.46 1.55 2ppgB1 LYS 294 HD2 0.17 -0.08 -0.13 -0.04 1.69 1.62 2ppgB1 LYS 294 HD3 0.09 0.03 -0.30 -0.04 1.68 1.46 2ppgB1 LYS 294 HE2 0.01 -0.05 -0.12 -0.04 2.99 2.78 2ppgB1 LYS 294 HE3 0.16 -0.07 -0.36 -0.04 2.99 2.68 2ppgB1 GLY 295 H 0.06 0.03 -0.10 -0.55 8.43 7.87 2ppgB1 GLY 295 HA2 0.05 0.04 0.34 -0.51 4.01 3.93 2ppgB1 GLY 295 HA3 0.08 0.17 0.65 -0.51 4.01 4.39 2ppgB1 ILE 296 H 0.01 0.11 0.06 -0.55 8.25 7.88 2ppgB1 ILE 296 HA -0.19 0.10 0.16 -0.75 4.18 3.50 2ppgB1 ILE 296 HB -0.82 -0.06 0.06 -0.04 1.89 1.03 2ppgB1 ILE 296 HG12 -0.35 0.14 -0.02 -0.04 1.49 1.21 2ppgB1 ILE 296 HG13 -0.17 -0.13 0.04 -0.04 1.21 0.90 2ppgB1 ILE 296 HG23 -1.08 0.04 -0.16 -0.04 0.93 -0.32 2ppgB1 ILE 296 HD13 -0.20 0.01 0.03 -0.04 0.88 0.68 2ppgB1 THR 297 H 0.16 0.02 -0.09 -0.55 8.28 7.83 2ppgB1 THR 297 HA 0.10 0.08 0.28 -0.75 4.39 4.11 2ppgB1 THR 297 HB -0.34 -0.01 0.05 -0.04 4.32 3.98 2ppgB1 THR 297 HG23 0.04 0.03 -0.06 -0.04 1.22 1.19 2ppgB1 GLN 298 H -0.14 0.11 -0.35 -0.55 8.47 7.54 2ppgB1 GLN 298 HA -0.07 0.01 0.36 -0.75 4.36 3.91 2ppgB1 GLN 298 HB2 -0.00 0.22 0.02 -0.04 2.15 2.34 2ppgB1 GLN 298 HB3 0.01 -0.08 0.00 -0.04 2.02 1.90 2ppgB1 GLN 298 HG2 -0.26 -0.06 0.02 -0.04 2.40 2.06 2ppgB1 GLN 298 HG3 0.08 0.15 0.12 -0.04 2.39 2.70 2ppgB1 GLN 298 HE21 -0.11 -0.03 0.00 -0.04 6.97 6.80 2ppgB1 GLN 298 HE22 0.16 0.05 -0.04 -0.04 7.69 7.81 2ppgB1 PHE 299 H 0.13 0.52 -0.28 -0.55 8.34 8.16 2ppgB1 PHE 299 HA -0.02 -0.07 0.19 -0.75 4.62 3.96 2ppgB1 PHE 299 HB2 -0.05 0.08 -0.09 -0.04 3.15 3.05 2ppgB1 PHE 299 HB3 -0.11 0.15 0.07 -0.04 3.06 3.13 2ppgB1 PHE 299 HD2 -0.04 -0.00 -0.11 -0.04 7.28 7.09 2ppgB1 PHE 299 HE2 -0.01 0.03 -0.18 -0.04 7.38 7.17 2ppgB1 PHE 299 HZ -0.01 0.06 -0.03 -0.04 7.32 7.30 2ppgB1 ARG 301 HA 0.01 -0.07 0.34 -0.75 4.34 3.86 2ppgB1 ARG 301 HB2 -0.05 0.06 0.18 -0.04 1.90 2.05 2ppgB1 ARG 301 HB3 -0.08 -0.12 -0.02 -0.04 1.80 1.54 2ppgB1 ARG 301 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.63 2ppgB1 ARG 301 HG3 0.00 0.06 0.10 -0.04 1.67 1.80 2ppgB1 ARG 301 HD2 -0.05 -0.02 -0.09 -0.04 3.22 3.03 2ppgB1 ARG 301 HD3 -0.08 -0.07 -0.00 -0.04 3.22 3.03 2ppgB1 ILE 302 H -0.05 0.75 -0.79 -0.55 8.25 7.61 2ppgB1 ILE 302 HA 0.01 0.00 0.57 -0.75 4.18 4.01 2ppgB1 ILE 302 HB -0.14 0.19 0.11 -0.04 1.89 2.00 2ppgB1 ILE 302 HG12 0.13 -0.03 -0.10 -0.04 1.49 1.45 2ppgB1 ILE 302 HG13 -0.02 -0.09 -0.13 -0.04 1.21 0.92 2ppgB1 ILE 302 HG23 -0.07 -0.03 -0.21 -0.04 0.93 0.59 2ppgB1 ILE 302 HD13 0.06 -0.00 -0.37 -0.04 0.88 0.52 2ppgB1 GLY 303 H -0.13 0.73 0.30 -0.55 8.43 8.78 2ppgB1 GLY 303 HA2 -0.07 0.05 0.41 -0.51 4.01 3.89 2ppgB1 GLY 303 HA3 -0.09 0.10 0.24 -0.51 4.01 3.74 2ppgB1 ALA 304 H 0.01 0.22 -0.39 -0.55 8.40 7.70 2ppgB1 ALA 304 HA 0.03 0.08 0.47 -0.75 4.34 4.17 2ppgB1 ALA 304 HB3 0.04 0.04 0.04 -0.04 1.41 1.49 2ppgB1 TYR 305 H 0.16 0.31 -0.34 -0.55 8.29 7.87 2ppgB1 TYR 305 HA 0.06 0.05 0.50 -0.75 4.56 4.42 2ppgB1 TYR 305 HB2 -0.00 0.14 0.17 -0.04 3.06 3.32 2ppgB1 TYR 305 HB3 0.01 0.05 0.16 -0.04 2.98 3.16 2ppgB1 TYR 305 HD2 0.01 -0.00 -0.06 -0.04 7.15 7.05 2ppgB1 TYR 305 HE2 -0.08 -0.04 -0.01 -0.04 6.85 6.67 2ppgB1 ALA 306 H 0.14 0.54 -0.00 -0.55 8.40 8.54 2ppgB1 ALA 306 HA 0.04 0.02 0.38 -0.75 4.34 4.03 2ppgB1 ALA 306 HB3 0.03 0.06 -0.00 -0.04 1.41 1.46 2ppgB1 HIS 307 H 0.10 0.29 -0.47 -0.55 8.41 7.79 2ppgB1 HIS 307 HA -0.10 0.06 0.46 -0.75 4.63 4.30 2ppgB1 HIS 307 HB2 -0.04 0.06 0.17 -0.04 3.26 3.41 2ppgB1 HIS 307 HB3 -0.06 0.15 0.14 -0.04 3.20 3.39 2ppgB1 HIS 307 HD2 -0.06 0.01 -0.04 -0.04 6.97 6.83 2ppgB1 HIS 307 HE1 -0.02 0.01 -0.00 -0.04 7.75 7.69 2ppgB1 VAL 308 H -0.08 0.36 -0.21 -0.55 8.24 7.76 2ppgB1 VAL 308 HA -0.39 0.00 0.36 -0.75 4.13 3.35 2ppgB1 VAL 308 HB -0.31 0.16 0.11 -0.04 2.12 2.04 2ppgB1 VAL 308 HG13 -0.34 -0.03 0.04 -0.04 0.97 0.59 2ppgB1 VAL 308 HG23 -0.05 0.08 0.14 -0.04 0.95 1.09 2ppgB1 HIS 309 H -0.18 0.23 -0.65 -0.55 8.41 7.26 2ppgB1 HIS 309 HA -0.10 0.15 0.82 -0.75 4.63 4.75 2ppgB1 HIS 309 HB2 -0.21 0.03 0.00 -0.04 3.26 3.04 2ppgB1 HIS 309 HB3 -0.08 -0.01 0.10 -0.04 3.20 3.16 2ppgB1 HIS 309 HD2 -1.04 0.14 -0.06 -0.04 6.97 5.97 2ppgB1 HIS 309 HE1 -0.07 -0.04 -0.04 -0.04 7.75 7.55 2ppgB1 HIS 310 H -0.41 0.33 -0.16 -0.55 8.41 7.62 2ppgB1 HIS 310 HA -0.05 0.02 0.32 -0.75 4.63 4.16 2ppgB1 HIS 310 HB2 -0.02 0.12 -0.13 -0.04 3.26 3.19 2ppgB1 HIS 310 HB3 -0.03 -0.06 0.14 -0.04 3.20 3.20 2ppgB1 HIS 310 HD2 -0.09 -0.03 0.01 -0.04 6.97 6.82 2ppgB1 HIS 310 HE1 -0.13 -0.04 -0.00 -0.04 7.75 7.54 2ppgB1 ILE 311 H -0.00 0.55 0.03 -0.55 8.25 8.28 2ppgB1 ILE 311 HA 0.03 0.24 0.92 -0.75 4.18 4.61 2ppgB1 ILE 311 HB 0.03 -0.14 0.00 -0.04 1.89 1.74 2ppgB1 ILE 311 HG12 0.03 0.12 -0.12 -0.04 1.49 1.47 2ppgB1 ILE 311 HG13 0.06 0.21 -0.44 -0.04 1.21 1.00 2ppgB1 ILE 311 HG23 -0.01 0.02 -0.40 -0.04 0.93 0.50 2ppgB1 ILE 311 HD13 0.04 -0.06 -0.12 -0.04 0.88 0.70 2ppgB1 LYS 312 H -0.01 0.50 0.31 -0.55 8.42 8.67 2ppgB1 LYS 312 HA 0.01 0.15 0.65 -0.75 4.32 4.38 2ppgB1 LYS 312 HB2 -0.02 0.11 0.18 -0.04 1.87 2.10 2ppgB1 LYS 312 HB3 -0.04 -0.08 -0.08 -0.04 1.79 1.54 2ppgB1 LYS 312 HG2 0.05 -0.02 0.01 -0.04 1.46 1.46 2ppgB1 LYS 312 HG3 0.05 -0.03 0.04 -0.04 1.46 1.48 2ppgB1 LYS 312 HD2 0.04 0.11 0.06 -0.04 1.69 1.86 2ppgB1 LYS 312 HD3 0.04 -0.00 -0.10 -0.04 1.68 1.57 2ppgB1 LYS 312 HE2 0.06 -0.00 -0.05 -0.04 2.99 2.95 2ppgB1 LYS 312 HE3 0.06 -0.03 -0.03 -0.04 2.99 2.95 2ppgB1 VAL 313 H -0.01 0.80 0.31 -0.55 8.24 8.80 2ppgB1 VAL 313 HA -0.10 0.19 1.03 -0.75 4.13 4.49 2ppgB1 VAL 313 HB -0.02 -0.02 -0.09 -0.04 2.12 1.95 2ppgB1 VAL 313 HG13 -0.16 -0.02 -0.13 -0.04 0.97 0.63 2ppgB1 VAL 313 HG23 -0.05 0.00 -0.15 -0.04 0.95 0.72 2ppgB1 ILE 314 H -0.15 0.82 0.16 -0.55 8.25 8.52 2ppgB1 ILE 314 HA 0.00 0.42 0.88 -0.75 4.18 4.73 2ppgB1 ILE 314 HB -0.32 -0.05 -0.04 -0.04 1.89 1.44 2ppgB1 ILE 314 HG12 0.04 -0.03 -0.07 -0.04 1.49 1.40 2ppgB1 ILE 314 HG13 -0.12 -0.05 -0.53 -0.04 1.21 0.47 2ppgB1 ILE 314 HG23 -0.01 -0.02 -0.35 -0.04 0.93 0.52 2ppgB1 ILE 314 HD13 -0.36 -0.01 -0.21 -0.04 0.88 0.26 2ppgB1 PRO 315 HA -0.06 0.03 0.34 -0.51 4.44 4.24 2ppgB1 PRO 315 HB2 -0.82 -0.02 0.02 -0.04 2.28 1.42 2ppgB1 PRO 315 HB3 0.25 0.01 0.08 -0.04 2.02 2.32 2ppgB1 PRO 315 HG2 0.24 0.05 0.01 -0.04 2.03 2.28 2ppgB1 PRO 315 HG3 0.12 -0.02 -0.02 -0.04 2.03 2.07 2ppgB1 PRO 315 HD2 -0.04 0.24 0.25 -0.04 3.68 4.09 2ppgB1 PRO 315 HD3 0.01 0.16 -0.18 -0.04 3.65 3.59 2ppgB1 HIS 316 H 0.10 0.64 0.04 -0.55 8.41 8.65 2ppgB1 HIS 316 HA -0.00 0.03 0.48 -0.75 4.63 4.38 2ppgB1 HIS 316 HB2 -0.03 0.13 -0.14 -0.04 3.26 3.17 2ppgB1 HIS 316 HB3 0.04 -0.08 -0.10 -0.04 3.20 3.02 2ppgB1 HIS 316 HD2 0.00 0.00 -0.04 -0.04 6.97 6.89 2ppgB1 HIS 316 HE1 0.18 -0.08 -0.10 -0.04 7.75 7.71 2ppgB1 ALA 317 H -0.55 0.22 0.14 -0.55 8.40 7.67 2ppgB1 ALA 317 HA 0.14 0.15 0.55 -0.75 4.34 4.42 2ppgB1 ALA 317 HB3 0.10 0.02 -0.12 -0.04 1.41 1.37 2ppgB1 THR 318 H 0.14 0.28 0.09 -0.55 8.28 8.24 2ppgB1 THR 318 HA 0.02 0.13 0.69 -0.75 4.39 4.48 2ppgB1 THR 318 HB 0.29 0.06 -0.49 -0.04 4.32 4.13 2ppgB1 THR 318 HG23 -0.02 0.06 -0.23 -0.04 1.22 0.99 2ppgB1 ILE 319 H 0.03 0.14 0.10 -0.55 8.25 7.96 2ppgB1 ILE 319 HA -0.02 0.05 0.45 -0.75 4.18 3.90 2ppgB1 ILE 319 HB -0.02 -0.03 0.13 -0.04 1.89 1.93 2ppgB1 ILE 319 HG12 -0.01 0.04 0.04 -0.04 1.49 1.52 2ppgB1 ILE 319 HG13 0.03 -0.05 0.12 -0.04 1.21 1.27 2ppgB1 ILE 319 HG23 -0.00 0.01 -0.13 -0.04 0.93 0.77 2ppgB1 ILE 319 HD13 0.04 0.02 0.03 -0.04 0.88 0.93 2ppgB1 GLY 320 H -0.07 0.34 0.20 -0.55 8.43 8.34 2ppgB1 GLY 320 HA2 -0.12 0.06 0.32 -0.51 4.01 3.75 2ppgB1 GLY 320 HA3 -0.39 -0.01 0.29 -0.51 4.01 3.39 2ppgB1 ALA 321 H -0.26 0.10 0.09 -0.55 8.40 7.79 2ppgB1 ALA 321 HA -0.15 0.21 0.43 -0.75 4.34 4.07 2ppgB1 ALA 321 HB3 -0.16 -0.00 0.02 -0.04 1.41 1.23 2ppgB1 GLY 322 H -0.43 -0.11 -0.30 -0.55 8.43 7.05 2ppgB1 GLY 322 HA2 -0.20 0.02 0.15 -0.51 4.01 3.48 2ppgB1 GLY 322 HA3 -0.18 0.41 0.72 -0.51 4.01 4.45 2ppgB1 ILE 323 H -0.25 0.06 -0.19 -0.55 8.25 7.32 2ppgB1 ILE 323 HA -0.08 0.22 0.47 -0.75 4.18 4.04 2ppgB1 ILE 323 HB -0.03 -0.13 -0.02 -0.04 1.89 1.66 2ppgB1 ILE 323 HG12 -0.15 -0.07 -0.11 -0.04 1.49 1.12 2ppgB1 ILE 323 HG13 -0.03 0.08 -0.14 -0.04 1.21 1.08 2ppgB1 ILE 323 HG23 0.11 0.01 -0.32 -0.04 0.93 0.70 2ppgB1 ILE 323 HD13 -0.17 0.04 -0.25 -0.04 0.88 0.46 2ppgB1 PHE 324 H -0.27 0.08 -0.04 -0.55 8.34 7.56 2ppgB1 PHE 324 HA -0.02 0.08 0.37 -0.75 4.62 4.30 2ppgB1 PHE 324 HB2 -0.01 0.10 0.07 -0.04 3.15 3.27 2ppgB1 PHE 324 HB3 0.02 0.11 0.10 -0.04 3.06 3.25 2ppgB1 PHE 324 HD2 0.01 0.05 -0.32 -0.04 7.28 6.98 2ppgB1 PHE 324 HE2 -0.08 0.04 -0.19 -0.04 7.38 7.12 2ppgB1 PHE 324 HZ -0.29 0.27 -0.10 -0.04 7.32 7.16 2ppgB1 LEU 325 H -0.31 -0.06 -0.48 -0.55 8.37 6.97 2ppgB1 LEU 325 HA 0.09 0.09 0.39 -0.75 4.35 4.17 2ppgB1 LEU 325 HB2 -0.06 -0.11 -0.01 -0.04 1.64 1.42 2ppgB1 LEU 325 HB3 -0.05 0.15 -0.01 -0.04 1.64 1.69 2ppgB1 LEU 325 HG -0.02 0.11 -0.17 -0.04 1.64 1.52 2ppgB1 LEU 325 HD13 -0.10 -0.00 0.02 -0.04 0.93 0.80 2ppgB1 LEU 325 HD23 0.28 0.00 -0.06 -0.04 0.89 1.07 2ppgB1 ALA 326 H -0.06 0.48 -0.19 -0.55 8.40 8.08 2ppgB1 ALA 326 HA -0.07 0.09 0.35 -0.75 4.34 3.96 2ppgB1 ALA 326 HB3 -0.03 0.05 0.07 -0.04 1.41 1.46 2ppgB1 ALA 327 H -0.02 0.48 -0.16 -0.55 8.40 8.16 2ppgB1 ALA 327 HA -0.06 -0.00 0.47 -0.75 4.34 3.99 2ppgB1 ALA 327 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 2ppgB1 SER 328 H -0.09 0.60 -0.21 -0.55 8.46 8.22 2ppgB1 SER 328 HA -0.55 -0.05 0.48 -0.75 4.49 3.62 2ppgB1 SER 328 HB2 -0.08 -0.08 0.08 -0.04 3.95 3.83 2ppgB1 SER 328 HB3 -0.01 0.19 0.20 -0.04 3.93 4.28 2ppgB1 LEU 329 H -0.17 0.56 -0.03 -0.55 8.37 8.18 2ppgB1 LEU 329 HA -0.16 0.03 0.37 -0.75 4.35 3.84 2ppgB1 LEU 329 HB2 -0.14 0.12 0.07 -0.04 1.64 1.64 2ppgB1 LEU 329 HB3 -0.16 0.00 -0.05 -0.04 1.64 1.39 2ppgB1 LEU 329 HG -0.38 0.12 -0.04 -0.04 1.64 1.29 2ppgB1 LEU 329 HD13 -0.23 -0.00 -0.17 -0.04 0.93 0.48 2ppgB1 LEU 329 HD23 -1.13 -0.03 -0.13 -0.04 0.89 -0.44 2ppgB1 GLN 330 H -0.11 0.38 -0.31 -0.55 8.47 7.89 2ppgB1 GLN 330 HA -0.05 0.11 0.45 -0.75 4.36 4.11 2ppgB1 GLN 330 HB2 -0.10 0.11 0.17 -0.04 2.15 2.29 2ppgB1 GLN 330 HB3 -0.07 -0.22 0.00 -0.04 2.02 1.70 2ppgB1 GLN 330 HG2 -0.04 0.18 0.10 -0.04 2.40 2.60 2ppgB1 GLN 330 HG3 -0.02 -0.10 0.11 -0.04 2.39 2.34 2ppgB1 GLN 330 HE21 0.01 0.13 -0.13 -0.04 6.97 6.94 2ppgB1 GLN 330 HE22 -0.00 0.14 -0.04 -0.04 7.69 7.75 2ppgB1 ALA 331 H -0.16 0.38 -0.18 -0.55 8.40 7.88 2ppgB1 ALA 331 HA -0.08 0.06 0.51 -0.75 4.34 4.07 2ppgB1 ALA 331 HB3 -0.14 0.00 0.08 -0.04 1.41 1.31 2ppgB1 SER 332 H 0.03 0.75 0.02 -0.55 8.46 8.71 2ppgB1 SER 332 HA 0.16 -0.04 0.39 -0.75 4.49 4.25 2ppgB1 SER 332 HB2 0.06 0.06 0.05 -0.04 3.95 4.08 2ppgB1 SER 332 HB3 0.14 0.03 -0.06 -0.04 3.93 3.99 2ppgB1 ALA 333 H -0.00 0.37 -0.50 -0.55 8.40 7.72 2ppgB1 ALA 333 HA 0.01 0.05 0.44 -0.75 4.34 4.09 2ppgB1 ALA 333 HB3 -0.01 0.03 0.11 -0.04 1.41 1.49 2ppgB1 ALA 334 H -0.00 0.32 -0.39 -0.55 8.40 7.79 2ppgB1 ALA 334 HA -0.01 0.30 0.81 -0.75 4.34 4.68 2ppgB1 ALA 334 HB3 -0.03 -0.02 0.13 -0.04 1.41 1.45 2ppgB1 LEU 335 H 0.02 0.29 -0.22 -0.55 8.37 7.92 2ppgB1 LEU 335 HA -0.05 0.08 0.58 -0.75 4.35 4.21 2ppgB1 LEU 335 HB2 0.04 0.08 0.09 -0.04 1.64 1.82 2ppgB1 LEU 335 HB3 -0.01 -0.15 -0.08 -0.04 1.64 1.36 2ppgB1 LEU 335 HG 0.04 0.15 -0.14 -0.04 1.64 1.66 2ppgB1 LEU 335 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2ppgB1 LEU 335 HD23 -0.03 0.01 -0.20 -0.04 0.89 0.63 2ppgB1 ALA 336 H -0.13 0.13 0.16 -0.55 8.40 8.01 2ppgB1 ALA 336 HA -0.01 0.13 0.36 -0.75 4.34 4.07 2ppgB1 ALA 336 HB3 -0.07 -0.00 0.10 -0.04 1.41 1.39 2ppgB1 ASN 337 H 0.03 0.03 -0.21 -0.55 8.53 7.83 2ppgB1 ASN 337 HA 0.06 0.20 0.36 -0.75 4.76 4.63 2ppgB1 ASN 337 HB2 0.05 -0.03 0.05 -0.04 2.88 2.91 2ppgB1 ASN 337 HB3 0.04 -0.05 0.24 -0.04 2.79 2.98 2ppgB1 ASN 337 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.92 2ppgB1 ASN 337 HD22 0.02 0.68 -0.07 -0.04 7.74 8.33 2ppgB1 VAL 338 H 0.04 0.39 -0.46 -0.55 8.24 7.66 2ppgB1 VAL 338 HA 0.04 0.18 0.86 -0.75 4.13 4.45 2ppgB1 VAL 338 HB 0.07 0.21 0.15 -0.04 2.12 2.51 2ppgB1 VAL 338 HG13 0.12 -0.00 -0.17 -0.04 0.97 0.87 2ppgB1 VAL 338 HG23 0.06 -0.08 -0.00 -0.04 0.95 0.89 2ppgB1 ASP 339 H 0.06 0.38 0.38 -0.55 8.40 8.68 2ppgB1 ASP 339 HA 0.09 0.08 0.49 -0.75 4.63 4.54 2ppgB1 ASP 339 HB2 0.09 0.01 0.09 -0.04 2.71 2.86 2ppgB1 ASP 339 HB3 0.13 -0.04 0.10 -0.04 2.70 2.85 2ppgB1 CYS 340 H 0.14 0.31 0.22 -0.55 8.50 8.63 2ppgB1 CYS 340 HA 0.22 0.19 0.66 -0.75 4.58 4.90 2ppgB1 CYS 340 HB2 0.34 0.02 -0.47 -0.04 2.97 2.83 2ppgB1 CYS 340 HB3 0.41 -0.06 -0.20 -0.04 2.97 3.06 2ppgB1 HIS 341 H 0.40 0.47 0.17 -0.55 8.41 8.90 2ppgB1 HIS 341 HA 0.20 0.16 0.74 -0.75 4.63 4.97 2ppgB1 HIS 341 HB2 0.13 0.01 -0.25 -0.04 3.26 3.12 2ppgB1 HIS 341 HB3 0.33 -0.01 -0.10 -0.04 3.20 3.38 2ppgB1 HIS 341 HD2 0.01 0.01 -0.11 -0.04 6.97 6.83 2ppgB1 HIS 341 HE1 -0.04 -0.08 -0.10 -0.04 7.75 7.48 2ppgB1 GLU 342 H -0.10 0.53 0.03 -0.55 8.60 8.51 2ppgB1 GLU 342 HA -0.99 0.06 0.47 -0.75 4.29 3.07 2ppgB1 GLU 342 HB2 -0.03 0.13 0.02 -0.04 2.09 2.17 2ppgB1 GLU 342 HB3 -0.09 -0.08 -0.08 -0.04 1.99 1.70 2ppgB1 GLU 342 HG2 -0.23 -0.08 -0.28 -0.04 2.34 1.71 2ppgB1 GLU 342 HG3 -0.53 0.03 -0.08 -0.04 2.34 1.72 2ppgB1 PHE 343 H -0.36 0.44 0.19 -0.55 8.34 8.06 2ppgB1 PHE 343 HA 0.00 0.14 0.81 -0.75 4.62 4.81 2ppgB1 PHE 343 HB2 -0.33 0.07 -0.18 -0.04 3.15 2.66 2ppgB1 PHE 343 HB3 -0.30 0.19 -0.01 -0.04 3.06 2.90 2ppgB1 PHE 343 HD2 -0.64 0.03 -0.15 -0.04 7.28 6.47 2ppgB1 PHE 343 HE2 -1.15 0.03 -0.13 -0.04 7.38 6.08 2ppgB1 PHE 343 HZ -0.13 0.05 -0.09 -0.04 7.32 7.10 2ppgB1 GLN 344 H -0.10 0.23 -0.09 -0.55 8.47 7.96 2ppgB1 GLN 344 HA -0.42 0.20 0.71 -0.75 4.36 4.10 2ppgB1 GLN 344 HB2 -0.09 0.04 0.04 -0.04 2.15 2.10 2ppgB1 GLN 344 HB3 -0.20 -0.10 -0.03 -0.04 2.02 1.65 2ppgB1 GLN 344 HG2 -0.14 -0.01 -0.32 -0.04 2.40 1.89 2ppgB1 GLN 344 HG3 -0.08 -0.08 -0.53 -0.04 2.39 1.67 2ppgB1 GLN 344 HE21 -0.07 0.00 -0.09 -0.04 6.97 6.77 2ppgB1 GLN 344 HE22 -0.18 0.04 -0.11 -0.04 7.69 7.41 2ppgB1 HIS 345 H -0.84 0.39 0.17 -0.55 8.41 7.59 2ppgB1 HIS 345 HA -1.04 0.08 0.25 -0.75 4.63 3.18 2ppgB1 HIS 345 HB2 -0.29 0.04 -0.02 -0.04 3.26 2.95 2ppgB1 HIS 345 HB3 -1.52 0.07 0.05 -0.04 3.20 1.76 2ppgB1 HIS 345 HD2 -0.65 0.03 0.25 -0.04 6.97 6.56 2ppgB1 HIS 345 HE1 0.02 -0.02 0.07 -0.04 7.75 7.78 2ppgB1 SER 346 H -1.04 0.17 -0.02 -0.55 8.46 7.02 2ppgB1 SER 346 HA -0.02 0.11 0.35 -0.75 4.49 4.17 2ppgB1 SER 346 HB2 -0.30 -0.02 0.01 -0.04 3.95 3.59 2ppgB1 SER 346 HB3 -0.10 0.04 0.06 -0.04 3.93 3.89 2ppgB1 ILE 347 H -0.23 0.02 -0.64 -0.55 8.25 6.86 2ppgB1 ILE 347 HA -0.06 0.16 0.78 -0.75 4.18 4.31 2ppgB1 ILE 347 HB -0.05 0.09 -0.01 -0.04 1.89 1.88 2ppgB1 ILE 347 HG12 -0.16 -0.06 -0.14 -0.04 1.49 1.10 2ppgB1 ILE 347 HG13 -0.06 -0.09 -0.20 -0.04 1.21 0.82 2ppgB1 ILE 347 HG23 -0.04 0.02 0.00 -0.04 0.93 0.87 2ppgB1 ILE 347 HD13 -0.07 0.02 -0.21 -0.04 0.88 0.58 2ppgB1 PHE 348 H 0.02 0.78 0.12 -0.55 8.34 8.71 2ppgB1 PHE 348 HA 0.00 0.01 0.16 -0.75 4.62 4.04 2ppgB1 PHE 348 HB2 0.06 -0.05 0.03 -0.04 3.15 3.15 2ppgB1 PHE 348 HB3 0.09 -0.01 0.01 -0.04 3.06 3.10 2ppgB1 PHE 348 HD2 0.21 -0.03 -0.19 -0.04 7.28 7.23 2ppgB1 PHE 348 HE2 0.13 0.00 -0.08 -0.04 7.38 7.39 2ppgB1 PHE 348 HZ 0.09 0.09 -0.08 -0.04 7.32 7.38 2ppgB1 GLU 349 H 0.17 0.54 -0.13 -0.55 8.60 8.63 2ppgB1 GLU 349 HA 0.20 0.02 0.39 -0.75 4.29 4.15 2ppgB1 GLU 349 HB2 0.31 -0.05 0.07 -0.04 2.09 2.38 2ppgB1 GLU 349 HB3 0.16 0.18 0.11 -0.04 1.99 2.40 2ppgB1 GLU 349 HG2 0.13 -0.03 -0.05 -0.04 2.34 2.35 2ppgB1 GLU 349 HG3 0.08 0.00 -0.37 -0.04 2.34 2.01 2ppgB1 PRO 350 HA -0.01 0.03 0.44 -0.51 4.44 4.39 2ppgB1 PRO 350 HB2 -0.02 0.04 -0.02 -0.04 2.28 2.24 2ppgB1 PRO 350 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.05 2ppgB1 PRO 350 HG2 -0.00 0.15 0.11 -0.04 2.03 2.25 2ppgB1 PRO 350 HG3 0.02 -0.05 0.06 -0.04 2.03 2.03 2ppgB1 PRO 350 HD2 -0.01 0.35 -0.29 -0.04 3.68 3.69 2ppgB1 PRO 350 HD3 0.05 0.03 -0.01 -0.04 3.65 3.68 2ppgB1 ASN 351 H -0.09 0.43 -0.45 -0.55 8.53 7.87 2ppgB1 ASN 351 HA -0.10 0.00 0.43 -0.75 4.76 4.33 2ppgB1 ASN 351 HB2 -0.18 0.12 -0.03 -0.04 2.88 2.76 2ppgB1 ASN 351 HB3 -0.17 -0.01 0.11 -0.04 2.79 2.68 2ppgB1 ASN 351 HD21 -0.07 -0.26 -0.07 -0.04 7.03 6.59 2ppgB1 ASN 351 HD22 -0.12 0.57 0.17 -0.04 7.74 8.32 2ppgB1 ARG 352 H -0.14 0.35 -0.52 -0.55 8.46 7.60 2ppgB1 ARG 352 HA -0.26 0.09 0.49 -0.75 4.34 3.91 2ppgB1 ARG 352 HB2 -0.07 0.05 0.18 -0.04 1.90 2.02 2ppgB1 ARG 352 HB3 -0.08 -0.05 0.02 -0.04 1.80 1.66 2ppgB1 ARG 352 HG2 -0.25 -0.04 0.06 -0.04 1.67 1.39 2ppgB1 ARG 352 HG3 -0.21 0.25 0.14 -0.04 1.67 1.82 2ppgB1 ARG 352 HD2 0.05 0.02 0.08 -0.04 3.22 3.33 2ppgB1 ARG 352 HD3 0.02 -0.06 0.04 -0.04 3.22 3.18 2ppgB1 ARG 353 H -0.08 0.23 -0.01 -0.55 8.46 8.05 2ppgB1 ARG 353 HA -0.06 0.06 0.31 -0.75 4.34 3.89 2ppgB1 ARG 353 HB2 -0.05 -0.05 0.10 -0.04 1.90 1.86 2ppgB1 ARG 353 HB3 -0.04 0.02 0.14 -0.04 1.80 1.87 2ppgB1 ARG 353 HG2 -0.06 0.18 0.07 -0.04 1.67 1.81 2ppgB1 ARG 353 HG3 -0.06 -0.04 -0.20 -0.04 1.67 1.32 2ppgB1 ARG 353 HD2 -0.04 -0.06 -0.00 -0.04 3.22 3.08 2ppgB1 ARG 353 HD3 -0.03 0.04 0.05 -0.04 3.22 3.23 2ppgB1 LEU 354 H -0.12 0.29 -0.82 -0.55 8.37 7.17 2ppgB1 LEU 354 HA -0.11 -0.05 0.42 -0.75 4.35 3.86 2ppgB1 LEU 354 HB2 -0.15 0.28 0.06 -0.04 1.64 1.79 2ppgB1 LEU 354 HB3 -0.14 -0.14 0.14 -0.04 1.64 1.45 2ppgB1 LEU 354 HG -0.10 0.02 -0.07 -0.04 1.64 1.45 2ppgB1 LEU 354 HD13 -0.09 0.01 -0.02 -0.04 0.93 0.79 2ppgB1 LEU 354 HD23 -0.08 -0.02 -0.10 -0.04 0.89 0.65 2ppgB1 LEU 355 H -0.12 0.64 -0.09 -0.55 8.37 8.26 2ppgB1 LEU 355 HA -0.16 0.10 1.12 -0.75 4.35 4.65 2ppgB1 LEU 355 HB2 -0.13 0.10 0.06 -0.04 1.64 1.64 2ppgB1 LEU 355 HB3 -0.12 -0.01 -0.08 -0.04 1.64 1.39 2ppgB1 LEU 355 HG -0.18 -0.09 -0.30 -0.04 1.64 1.03 2ppgB1 LEU 355 HD13 -0.19 0.05 0.03 -0.04 0.93 0.79 2ppgB1 LEU 355 HD23 -0.18 -0.05 -0.33 -0.04 0.89 0.28 2ppgB1 VAL 356 H -0.12 0.65 0.29 -0.55 8.24 8.51 2ppgB1 VAL 356 HA -0.05 0.21 0.90 -0.75 4.13 4.44 2ppgB1 VAL 356 HB -0.03 -0.00 0.07 -0.04 2.12 2.11 2ppgB1 VAL 356 HG13 -0.06 -0.02 -0.06 -0.04 0.97 0.79 2ppgB1 VAL 356 HG23 -0.06 0.02 -0.08 -0.04 0.95 0.79 2ppgB1 GLY 357 H -0.02 0.23 0.17 -0.55 8.43 8.27 2ppgB1 GLY 357 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.85 2ppgB1 GLY 357 HA3 -0.01 0.24 0.86 -0.51 4.01 4.59 2ppgB1 ASP 358 H 0.01 0.19 0.18 -0.55 8.40 8.23 2ppgB1 ASP 358 HA 0.02 0.21 0.67 -0.75 4.63 4.78 2ppgB1 ASP 358 HB2 0.02 0.11 0.10 -0.04 2.71 2.90 2ppgB1 ASP 358 HB3 0.01 -0.04 0.04 -0.04 2.70 2.67 2ppgB1 ASP 360 HA 0.30 -0.08 0.24 -0.75 4.63 4.33 2ppgB1 ASP 360 HB2 0.04 0.02 -0.13 -0.04 2.71 2.61 2ppgB1 ASP 360 HB3 0.07 -0.04 -0.08 -0.04 2.70 2.61 2ppgB1 CYS 361 H 0.03 0.17 0.07 -0.55 8.50 8.23 2ppgB1 CYS 361 HA -0.31 0.35 0.64 -0.75 4.58 4.50 2ppgB1 CYS 361 HB2 -1.00 0.04 -0.12 -0.04 2.97 1.86 2ppgB1 CYS 361 HB3 -0.97 -0.08 0.01 -0.04 2.97 1.88 2ppgB1 LEU 362 H -0.22 0.77 0.15 -0.55 8.37 8.52 2ppgB1 LEU 362 HA 0.07 0.04 0.49 -0.75 4.35 4.19 2ppgB1 LEU 362 HB2 0.03 -0.03 0.11 -0.04 1.64 1.71 2ppgB1 LEU 362 HB3 0.03 0.07 -0.15 -0.04 1.64 1.56 2ppgB1 LEU 362 HG -0.05 0.05 -0.22 -0.04 1.64 1.38 2ppgB1 LEU 362 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.81 2ppgB1 LEU 362 HD23 -0.04 0.03 -0.16 -0.04 0.89 0.68 2ppgB1 ASN 363 H -0.01 0.22 0.16 -0.55 8.53 8.35 2ppgB1 ASN 363 HA -0.22 0.25 0.48 -0.75 4.76 4.51 2ppgB1 ASN 363 HB2 -0.15 0.08 -0.01 -0.04 2.88 2.76 2ppgB1 ASN 363 HB3 -0.15 0.03 0.22 -0.04 2.79 2.86 2ppgB1 ASN 363 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.89 2ppgB1 ASN 363 HD22 -0.06 0.02 -0.08 -0.04 7.74 7.58 2ppgB1 GLY 364 H -2.41 -0.01 -0.28 -0.55 8.43 5.19 2ppgB1 GLY 364 HA2 -1.79 -0.06 0.27 -0.51 4.01 1.92 2ppgB1 GLY 364 HA3 -0.71 0.12 0.48 -0.51 4.01 3.39 2ppgB1 GLU 365 H -0.52 0.30 -0.55 -0.55 8.60 7.28 2ppgB1 GLU 365 HA -0.19 0.15 0.84 -0.75 4.29 4.34 2ppgB1 GLU 365 HB2 -0.17 0.06 -0.01 -0.04 2.09 1.93 2ppgB1 GLU 365 HB3 -0.10 0.03 -0.15 -0.04 1.99 1.74 2ppgB1 GLU 365 HG2 -0.11 -0.01 -0.12 -0.04 2.34 2.06 2ppgB1 GLU 365 HG3 -0.18 0.16 -0.30 -0.04 2.34 1.98 2ppgB1 TYR 366 H -0.05 0.53 0.14 -0.55 8.29 8.36 2ppgB1 TYR 366 HA -0.21 0.14 0.86 -0.75 4.56 4.59 2ppgB1 TYR 366 HB2 -0.13 0.03 0.08 -0.04 3.06 2.99 2ppgB1 TYR 366 HB3 -0.15 0.06 -0.16 -0.04 2.98 2.70 2ppgB1 TYR 366 HD2 -0.18 0.17 -0.14 -0.04 7.15 6.96 2ppgB1 TYR 366 HE2 -0.14 0.01 -0.28 -0.04 6.85 6.40 2ppgB1 VAL 367 H 0.05 0.94 0.34 -0.55 8.24 9.02 2ppgB1 VAL 367 HA 0.01 0.12 1.06 -0.75 4.13 4.56 2ppgB1 VAL 367 HB 0.03 0.13 0.33 -0.04 2.12 2.57 2ppgB1 VAL 367 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 2ppgB1 VAL 367 HG23 -0.01 -0.03 -0.12 -0.04 0.95 0.74 2ppgB1 VAL 368 H 0.01 0.37 0.12 -0.55 8.24 8.18 2ppgB1 VAL 368 HA -0.02 -0.03 0.41 -0.75 4.13 3.73 2ppgB1 VAL 368 HB -0.00 0.03 0.13 -0.04 2.12 2.23 2ppgB1 VAL 368 HG13 -0.01 0.04 -0.10 -0.04 0.97 0.85 2ppgB1 VAL 368 HG23 -0.01 0.01 -0.29 -0.04 0.95 0.62 2ppgB1 PRO 369 HA 0.01 0.07 0.52 -0.51 4.44 4.53 2ppgB1 PRO 369 HB2 0.00 0.16 0.03 -0.04 2.28 2.43 2ppgB1 PRO 369 HB3 0.01 -0.12 0.10 -0.04 2.02 1.97 2ppgB1 PRO 369 HG2 -0.01 -0.02 0.03 -0.04 2.03 1.99 2ppgB1 PRO 369 HG3 0.02 0.07 -0.02 -0.04 2.03 2.05 2ppgB1 PRO 369 HD2 -0.02 0.02 0.15 -0.04 3.68 3.78 2ppgB1 PRO 369 HD3 -0.02 0.22 0.23 -0.04 3.65 4.04 2ppgB1 THR 370 H 0.01 -0.09 0.24 -0.55 8.28 7.90 2ppgB1 THR 370 HA 0.01 0.29 0.92 -0.75 4.39 4.87 2ppgB1 THR 370 HB 0.01 -0.03 0.03 -0.04 4.32 4.30 2ppgB1 THR 370 HG23 0.01 0.03 -0.07 -0.04 1.22 1.15 2ppgB1 GLY 371 H 0.02 -0.10 0.15 -0.55 8.43 7.95 2ppgB1 GLY 371 HA2 0.03 0.07 0.34 -0.51 4.01 3.93 2ppgB1 GLY 371 HA3 0.03 -0.02 0.32 -0.51 4.01 3.82 2ppgB1 PRO 372 HA 0.05 0.08 -0.31 -0.51 4.44 3.75 2ppgB1 PRO 372 HB2 0.05 -0.07 -0.14 -0.04 2.28 2.08 2ppgB1 PRO 372 HB3 0.06 0.05 -0.21 -0.04 2.02 1.87 2ppgB1 PRO 372 HG2 0.04 0.02 0.03 -0.04 2.03 2.08 2ppgB1 PRO 372 HG3 0.04 0.16 -0.11 -0.04 2.03 2.08 2ppgB1 PRO 372 HD2 0.04 0.03 0.12 -0.04 3.68 3.83 2ppgB1 PRO 372 HD3 0.03 0.11 0.14 -0.04 3.65 3.89 2ppgB1 GLY 373 H 0.07 0.70 0.12 -0.55 8.43 8.78 2ppgB1 GLY 373 HA2 0.09 0.05 0.48 -0.51 4.01 4.13 2ppgB1 GLY 373 HA3 0.07 0.04 0.63 -0.51 4.01 4.25 2ppgB1 LEU 374 H 0.08 0.12 0.28 -0.55 8.37 8.31 2ppgB1 LEU 374 HA 0.03 0.08 0.54 -0.75 4.35 4.24 2ppgB1 LEU 374 HB2 0.08 0.05 0.26 -0.04 1.64 1.99 2ppgB1 LEU 374 HB3 0.03 -0.00 -0.01 -0.04 1.64 1.62 2ppgB1 LEU 374 HG 0.04 -0.02 -0.01 -0.04 1.64 1.61 2ppgB1 LEU 374 HD13 0.08 -0.01 0.03 -0.04 0.93 0.98 2ppgB1 LEU 374 HD23 0.13 -0.02 0.10 -0.04 0.89 1.06 2ppgB1 GLY 375 H 0.05 0.13 -0.12 -0.55 8.43 7.95 2ppgB1 GLY 375 HA2 0.03 0.05 0.07 -0.51 4.01 3.66 2ppgB1 GLY 375 HA3 0.02 0.12 0.38 -0.51 4.01 4.03 2ppgB1 VAL 376 H 0.02 0.03 -0.24 -0.55 8.24 7.50 2ppgB1 VAL 376 HA -0.02 0.32 0.71 -0.75 4.13 4.39 2ppgB1 VAL 376 HB -0.06 0.06 0.01 -0.04 2.12 2.09 2ppgB1 VAL 376 HG13 -0.01 0.01 -0.24 -0.04 0.97 0.69 2ppgB1 VAL 376 HG23 -0.05 -0.02 -0.26 -0.04 0.95 0.57 2ppgB1 GLU 377 H -0.09 0.64 0.30 -0.55 8.60 8.90 2ppgB1 GLU 377 HA -0.23 0.09 0.69 -0.75 4.29 4.09 2ppgB1 GLU 377 HB2 -0.06 -0.04 -0.03 -0.04 2.09 1.93 2ppgB1 GLU 377 HB3 -0.14 0.14 -0.01 -0.04 1.99 1.93 2ppgB1 GLU 377 HG2 0.21 0.00 0.04 -0.04 2.34 2.55 2ppgB1 GLU 377 HG3 0.07 -0.02 -0.39 -0.04 2.34 1.95 2ppgB1 PRO 378 HA -0.34 0.26 0.73 -0.51 4.44 4.59 2ppgB1 PRO 378 HB2 -0.71 0.05 -0.01 -0.04 2.28 1.56 2ppgB1 PRO 378 HB3 -0.53 0.01 0.06 -0.04 2.02 1.52 2ppgB1 PRO 378 HG2 -2.46 0.04 0.02 -0.04 2.03 -0.41 2ppgB1 PRO 378 HG3 -0.86 -0.03 0.01 -0.04 2.03 1.11 2ppgB1 PRO 378 HD2 -1.66 0.12 0.18 -0.04 3.68 2.27 2ppgB1 PRO 378 HD3 -1.04 0.09 0.14 -0.04 3.65 2.80 2ppgB1 SER 379 H -0.19 0.68 0.23 -0.55 8.46 8.63 2ppgB1 SER 379 HA -0.11 0.12 0.35 -0.75 4.49 4.10 2ppgB1 SER 379 HB2 -0.08 -0.14 0.14 -0.04 3.95 3.83 2ppgB1 SER 379 HB3 -0.10 0.19 -0.14 -0.04 3.93 3.85 2ppgB1 LYS 380 H -0.06 0.18 0.15 -0.55 8.42 8.14 2ppgB1 LYS 380 HA -0.05 0.16 0.49 -0.75 4.32 4.18 2ppgB1 LYS 380 HB2 -0.03 -0.02 0.16 -0.04 1.87 1.94 2ppgB1 LYS 380 HB3 -0.02 0.03 0.00 -0.04 1.79 1.76 2ppgB1 LYS 380 HG2 -0.00 0.01 0.03 -0.04 1.46 1.46 2ppgB1 LYS 380 HG3 -0.00 0.02 0.05 -0.04 1.46 1.50 2ppgB1 LYS 380 HD2 -0.02 -0.01 -0.09 -0.04 1.69 1.53 2ppgB1 LYS 380 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 2ppgB1 LYS 380 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 2ppgB1 LYS 380 HE3 0.03 0.04 -0.04 -0.04 2.99 2.99 2ppgB1 GLU 381 H -0.06 0.06 -0.19 -0.55 8.60 7.86 2ppgB1 GLU 381 HA -0.04 0.17 0.57 -0.75 4.29 4.23 2ppgB1 GLU 381 HB2 -0.04 0.05 0.03 -0.04 2.09 2.09 2ppgB1 GLU 381 HB3 -0.04 -0.00 0.03 -0.04 1.99 1.94 2ppgB1 GLU 381 HG2 -0.06 0.01 0.03 -0.04 2.34 2.28 2ppgB1 GLU 381 HG3 -0.07 0.00 -0.16 -0.04 2.34 2.07 2ppgB1 ALA 382 H -0.11 0.05 -0.20 -0.55 8.40 7.60 2ppgB1 ALA 382 HA -0.10 0.08 0.50 -0.75 4.34 4.07 2ppgB1 ALA 382 HB3 -0.18 0.03 0.11 -0.04 1.41 1.33 2ppgB1 GLN 383 H -0.15 0.46 -0.35 -0.55 8.47 7.88 2ppgB1 GLN 383 HA -0.19 0.00 0.41 -0.75 4.36 3.83 2ppgB1 GLN 383 HB2 -0.06 0.14 0.03 -0.04 2.15 2.22 2ppgB1 GLN 383 HB3 -0.03 -0.04 -0.01 -0.04 2.02 1.90 2ppgB1 GLN 383 HG2 -0.27 -0.10 -0.05 -0.04 2.40 1.95 2ppgB1 GLN 383 HG3 -0.22 0.34 -0.07 -0.04 2.39 2.40 2ppgB1 GLN 383 HE21 0.07 -0.09 -0.08 -0.04 6.97 6.83 2ppgB1 GLN 383 HE22 -0.14 0.42 -0.20 -0.04 7.69 7.73 2ppgB1 GLY 384 H -0.06 0.19 -0.42 -0.55 8.43 7.59 2ppgB1 GLY 384 HA2 -0.02 0.02 0.49 -0.51 4.01 3.99 2ppgB1 GLY 384 HA3 -0.03 0.00 0.29 -0.51 4.01 3.77 2ppgB1 LEU 385 H -0.06 0.34 -0.43 -0.55 8.37 7.67 2ppgB1 LEU 385 HA -0.02 0.09 0.55 -0.75 4.35 4.23 2ppgB1 LEU 385 HB2 -0.05 0.08 0.12 -0.04 1.64 1.75 2ppgB1 LEU 385 HB3 -0.02 -0.09 0.09 -0.04 1.64 1.57 2ppgB1 LEU 385 HG -0.04 0.07 -0.05 -0.04 1.64 1.59 2ppgB1 LEU 385 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.77 2ppgB1 LEU 385 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.82 2ppgB1 LEU 386 H -0.07 0.21 -0.31 -0.55 8.37 7.66 2ppgB1 LEU 386 HA 0.04 0.14 0.53 -0.75 4.35 4.31 2ppgB1 LEU 386 HB2 -0.20 0.27 0.12 -0.04 1.64 1.79 2ppgB1 LEU 386 HB3 -0.15 -0.10 -0.17 -0.04 1.64 1.18 2ppgB1 LEU 386 HG -0.18 -0.10 -0.14 -0.04 1.64 1.19 2ppgB1 LEU 386 HD13 -0.08 0.05 -0.13 -0.04 0.93 0.73 2ppgB1 LEU 386 HD23 -0.46 -0.03 -0.06 -0.04 0.89 0.29 2ppgB1 LYS 387 H 0.17 0.51 0.35 -0.55 8.42 8.90 2ppgB1 LYS 387 HA 0.14 0.16 0.95 -0.75 4.32 4.82 2ppgB1 LYS 387 HB2 0.11 -0.12 0.21 -0.04 1.87 2.03 2ppgB1 LYS 387 HB3 0.09 0.04 0.08 -0.04 1.79 1.95 2ppgB1 LYS 387 HG2 0.05 0.08 -0.01 -0.04 1.46 1.55 2ppgB1 LYS 387 HG3 0.04 -0.07 0.02 -0.04 1.46 1.41 2ppgB1 LYS 387 HD2 0.04 -0.09 0.02 -0.04 1.69 1.63 2ppgB1 LYS 387 HD3 0.07 0.16 0.04 -0.04 1.68 1.91 2ppgB1 LYS 387 HE2 0.02 0.31 -0.16 -0.04 2.99 3.12 2ppgB1 LYS 387 HE3 0.01 -0.12 -0.02 -0.04 2.99 2.83 2ppgB1 LYS 388 H 0.22 0.17 0.07 -0.55 8.42 8.32 2ppgB1 LYS 388 HA -0.06 0.09 0.52 -0.75 4.32 4.12 2ppgB1 LYS 388 HB2 0.20 0.04 0.11 -0.04 1.87 2.18 2ppgB1 LYS 388 HB3 0.03 0.02 0.00 -0.04 1.79 1.80 2ppgB1 LYS 388 HG2 -0.51 0.02 0.05 -0.04 1.46 0.98 2ppgB1 LYS 388 HG3 0.04 0.01 0.01 -0.04 1.46 1.48 2ppgB1 LYS 388 HD2 -0.06 0.05 -0.06 -0.04 1.69 1.58 2ppgB1 LYS 388 HD3 -0.16 -0.16 0.08 -0.04 1.68 1.40 2ppgB1 LYS 388 HE2 -0.09 0.02 0.04 -0.04 2.99 2.92 2ppgB1 LYS 388 HE3 -0.21 -0.06 0.08 -0.04 2.99 2.76 2ppgB1 HIS 389 H -0.10 0.44 0.25 -0.55 8.41 8.45 2ppgB1 HIS 389 HA -0.02 0.18 0.64 -0.75 4.63 4.67 2ppgB1 HIS 389 HB2 -0.04 0.02 -0.03 -0.04 3.26 3.18 2ppgB1 HIS 389 HB3 -0.10 -0.02 0.11 -0.04 3.20 3.15 2ppgB1 HIS 389 HD2 0.01 -0.04 0.02 -0.04 6.97 6.91 2ppgB1 HIS 389 HE1 -0.01 -0.04 0.08 -0.04 7.75 7.74