============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. PHE 6 1.000 35.502 42.798 14.764 -99.200 -91.000 PHE 11 1.000 42.893 55.571 10.045 -99.200 -91.000 TYR 24 0.840 28.337 39.303 9.974 -99.200 -91.000 PHE 30 1.000 21.731 43.550 7.298 -99.200 -91.000 HIS 43 0.900 23.956 72.284 26.515 -99.200 -91.000 TYR 56 0.840 46.264 55.251 15.245 -99.200 -91.000 HIS 57 0.900 48.796 63.467 15.313 -99.200 -91.000 PHE 62 1.000 43.392 51.387 18.681 -99.200 -91.000 PHE 92 1.000 20.574 45.190 26.036 -99.200 -91.000 TYR 130 0.840 13.518 54.762 0.047 -99.200 -91.000 HIS 132 0.900 13.183 49.813 9.520 -99.200 -91.000 TYR 139 0.840 7.455 61.747 8.683 -99.200 -91.000 PHE 149 1.000 24.522 71.050 -3.704 -99.200 -91.000 HIS 157 0.900 34.407 75.703 11.176 -99.200 -91.000 PHE 167 1.000 29.249 83.456 3.998 -99.200 -91.000 PHE 177 1.000 19.254 65.178 -4.456 -99.200 -91.000 TYR 188 0.840 32.625 72.909 -5.642 -99.200 -91.000 HIS 189 0.900 32.677 71.601 -11.127 -99.200 -91.000 HIS 190 0.900 29.538 78.768 -14.629 -99.200 -91.000 PHE 199 1.000 38.938 86.000 -4.112 -99.200 -91.000 PHE 212 1.000 35.705 76.180 -4.468 -99.200 -91.000 TYR 235 0.840 20.947 76.703 -13.194 -99.200 -91.000 PHE 250 1.000 30.468 85.812 14.847 -99.200 -91.000 TYR 251 0.840 27.995 86.686 23.745 -99.200 -91.000 TYR 257 0.840 26.989 88.031 19.444 -99.200 -91.000 PHE 261 1.000 34.937 87.620 18.766 -99.200 -91.000 TYR 281 0.840 22.839 87.752 11.680 -99.200 -91.000 PHE 284 1.000 25.265 90.522 5.523 -99.200 -91.000 PHE 288 1.000 24.102 90.025 -0.876 -99.200 -91.000 PHE 297 1.000 21.279 87.144 17.012 -99.200 -91.000 TRP 302 1.040 18.353 80.558 25.808 -99.200 -91.000 TRP6 302 1.020 17.712 78.760 24.434 -99.200 -91.000 TRP 305 1.040 19.784 82.067 19.380 -99.200 -91.000 TRP6 305 1.020 19.812 80.698 17.450 -99.200 -91.000 HIS 358 0.900 11.656 64.914 11.886 -99.200 -91.000 TRP 366 1.040 11.054 74.531 16.289 -99.200 -91.000 TRP6 366 1.020 13.073 74.174 17.454 -99.200 -91.000 HIS 372 0.900 28.161 68.218 6.610 -99.200 -91.000 PHE 381 1.000 21.102 55.928 9.307 -99.200 -91.000 TYR 408 0.840 24.978 66.475 -1.429 -99.200 -91.000 PHE 424 1.000 14.074 69.493 -5.229 -99.200 -91.000 PHE 429 1.000 14.021 75.509 2.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pdyA1 SER 1 HA -0.02 0.03 0.19 -0.75 4.49 3.94 1pdyA1 SER 1 HB2 -0.00 -0.05 -0.00 -0.04 3.95 3.85 1pdyA1 SER 1 HB3 -0.01 0.13 -0.09 -0.04 3.93 3.92 1pdyA1 ILE 2 H -0.02 0.23 0.14 -0.55 8.25 8.04 1pdyA1 ILE 2 HA 0.05 0.18 0.84 -0.75 4.18 4.50 1pdyA1 ILE 2 HB -0.01 0.05 0.07 -0.04 1.89 1.96 1pdyA1 ILE 2 HG12 0.00 -0.04 -0.07 -0.04 1.49 1.35 1pdyA1 ILE 2 HG13 -0.02 -0.03 -0.05 -0.04 1.21 1.07 1pdyA1 ILE 2 HG23 0.05 -0.02 -0.16 -0.04 0.93 0.77 1pdyA1 ILE 2 HD13 -0.04 0.00 -0.11 -0.04 0.88 0.69 1pdyA1 THR 3 H 0.10 0.55 0.31 -0.55 8.28 8.69 1pdyA1 THR 3 HA 0.03 0.20 0.80 -0.75 4.39 4.67 1pdyA1 THR 3 HB 0.01 -0.01 0.02 -0.04 4.32 4.30 1pdyA1 THR 3 HG23 0.04 0.03 -0.14 -0.04 1.22 1.10 1pdyA1 LYS 4 H 0.14 0.22 0.14 -0.55 8.42 8.37 1pdyA1 LYS 4 HA 0.08 0.14 0.67 -0.75 4.32 4.45 1pdyA1 LYS 4 HB2 -0.03 0.16 -0.31 -0.04 1.87 1.65 1pdyA1 LYS 4 HB3 0.05 -0.09 -0.08 -0.04 1.79 1.63 1pdyA1 LYS 4 HG2 0.20 -0.03 -0.39 -0.04 1.46 1.19 1pdyA1 LYS 4 HG3 0.05 0.06 -0.05 -0.04 1.46 1.47 1pdyA1 LYS 4 HD2 -0.21 0.04 -0.10 -0.04 1.69 1.38 1pdyA1 LYS 4 HD3 -0.60 -0.05 -0.14 -0.04 1.68 0.86 1pdyA1 LYS 4 HE2 0.04 -0.03 -0.15 -0.04 2.99 2.81 1pdyA1 LYS 4 HE3 -0.10 0.03 -0.09 -0.04 2.99 2.79 1pdyA1 VAL 5 H 0.12 0.29 0.14 -0.55 8.24 8.25 1pdyA1 VAL 5 HA 0.15 0.29 1.11 -0.75 4.13 4.93 1pdyA1 VAL 5 HB 0.07 -0.02 0.14 -0.04 2.12 2.28 1pdyA1 VAL 5 HG13 0.04 -0.02 -0.13 -0.04 0.97 0.82 1pdyA1 VAL 5 HG23 0.06 0.00 -0.14 -0.04 0.95 0.83 1pdyA1 PHE 6 H 0.20 0.80 0.34 -0.55 8.34 9.14 1pdyA1 PHE 6 HA 0.04 0.15 0.98 -0.75 4.62 5.04 1pdyA1 PHE 6 HB2 0.07 0.04 -0.15 -0.04 3.15 3.07 1pdyA1 PHE 6 HB3 0.10 -0.04 0.06 -0.04 3.06 3.14 1pdyA1 PHE 6 HD2 0.04 -0.03 -0.06 -0.04 7.28 7.19 1pdyA1 PHE 6 HE2 0.03 -0.07 -0.04 -0.04 7.38 7.26 1pdyA1 PHE 6 HZ 0.03 -0.08 0.03 -0.04 7.32 7.26 1pdyA1 ALA 7 H -0.59 0.16 0.22 -0.55 8.40 7.64 1pdyA1 ALA 7 HA -0.22 0.36 1.16 -0.75 4.34 4.89 1pdyA1 ALA 7 HB3 -0.20 -0.02 0.13 -0.04 1.41 1.28 1pdyA1 ARG 8 H -0.17 0.55 0.48 -0.55 8.46 8.77 1pdyA1 ARG 8 HA -0.13 0.08 0.61 -0.75 4.34 4.15 1pdyA1 ARG 8 HB2 0.08 -0.01 0.14 -0.04 1.90 2.07 1pdyA1 ARG 8 HB3 0.11 0.08 -0.23 -0.04 1.80 1.72 1pdyA1 ARG 8 HG2 0.01 0.01 -0.11 -0.04 1.67 1.54 1pdyA1 ARG 8 HG3 -0.02 0.02 -0.53 -0.04 1.67 1.10 1pdyA1 ARG 8 HD2 0.06 0.03 -0.10 -0.04 3.22 3.17 1pdyA1 ARG 8 HD3 0.14 0.01 -0.06 -0.04 3.22 3.27 1pdyA1 THR 9 H -0.05 0.18 0.19 -0.55 8.28 8.05 1pdyA1 THR 9 HA -0.22 0.31 1.04 -0.75 4.39 4.76 1pdyA1 THR 9 HB -0.50 0.05 0.13 -0.04 4.32 3.96 1pdyA1 THR 9 HG23 -0.41 -0.04 -0.13 -0.04 1.22 0.60 1pdyA1 ILE 10 H -0.25 0.61 0.36 -0.55 8.25 8.42 1pdyA1 ILE 10 HA -0.06 0.17 0.64 -0.75 4.18 4.18 1pdyA1 ILE 10 HB 0.01 -0.04 0.12 -0.04 1.89 1.95 1pdyA1 ILE 10 HG12 -0.08 0.02 -0.21 -0.04 1.49 1.18 1pdyA1 ILE 10 HG13 -0.10 -0.00 -0.29 -0.04 1.21 0.78 1pdyA1 ILE 10 HG23 0.01 0.00 -0.12 -0.04 0.93 0.78 1pdyA1 ILE 10 HD13 -0.02 -0.01 -0.12 -0.04 0.88 0.69 1pdyA1 PHE 11 H 0.16 0.19 0.13 -0.55 8.34 8.26 1pdyA1 PHE 11 HA -0.04 0.33 1.04 -0.75 4.62 5.19 1pdyA1 PHE 11 HB2 0.00 -0.04 0.05 -0.04 3.15 3.12 1pdyA1 PHE 11 HB3 -0.00 0.03 -0.09 -0.04 3.06 2.95 1pdyA1 PHE 11 HD2 0.01 0.02 -0.40 -0.04 7.28 6.87 1pdyA1 PHE 11 HE2 0.10 0.02 -0.10 -0.04 7.38 7.36 1pdyA1 PHE 11 HZ 0.23 -0.04 -0.07 -0.04 7.32 7.40 1pdyA1 ASP 12 H 0.04 0.70 0.22 -0.55 8.40 8.82 1pdyA1 ASP 12 HA 0.02 0.15 0.67 -0.75 4.63 4.72 1pdyA1 ASP 12 HB2 -0.00 0.03 0.05 -0.04 2.71 2.74 1pdyA1 ASP 12 HB3 -0.02 0.06 -0.05 -0.04 2.70 2.65 1pdyA1 SER 13 H 0.01 0.58 0.29 -0.55 8.46 8.79 1pdyA1 SER 13 HA 0.03 0.07 0.37 -0.75 4.49 4.21 1pdyA1 SER 13 HB2 0.01 0.08 0.16 -0.04 3.95 4.15 1pdyA1 SER 13 HB3 0.01 -0.05 0.10 -0.04 3.93 3.95 1pdyA1 ARG 14 H 0.02 -0.07 -0.53 -0.55 8.46 7.33 1pdyA1 ARG 14 HA 0.01 0.28 0.89 -0.75 4.34 4.77 1pdyA1 ARG 14 HB2 0.00 -0.10 0.01 -0.04 1.90 1.78 1pdyA1 ARG 14 HB3 -0.00 0.06 0.13 -0.04 1.80 1.95 1pdyA1 ARG 14 HG2 -0.00 0.09 -0.03 -0.04 1.67 1.69 1pdyA1 ARG 14 HG3 -0.00 -0.05 -0.22 -0.04 1.67 1.36 1pdyA1 ARG 14 HD2 -0.01 0.02 -0.15 -0.04 3.22 3.03 1pdyA1 ARG 14 HD3 -0.01 -0.13 -0.22 -0.04 3.22 2.81 1pdyA1 GLY 15 H 0.07 0.48 -0.12 -0.55 8.43 8.32 1pdyA1 GLY 15 HA2 0.07 0.02 0.26 -0.51 4.01 3.86 1pdyA1 GLY 15 HA3 0.03 0.14 0.50 -0.51 4.01 4.16 1pdyA1 ASN 16 H 0.09 -0.10 -0.18 -0.55 8.53 7.80 1pdyA1 ASN 16 HA 0.15 0.28 0.90 -0.75 4.76 5.33 1pdyA1 ASN 16 HB2 0.00 -0.16 0.03 -0.04 2.88 2.71 1pdyA1 ASN 16 HB3 -0.01 0.16 0.11 -0.04 2.79 3.01 1pdyA1 ASN 16 HD21 -0.01 0.07 -0.05 -0.04 7.03 7.00 1pdyA1 ASN 16 HD22 -0.00 -0.13 -0.04 -0.04 7.74 7.53 1pdyA1 PRO 17 HA -0.74 0.33 0.71 -0.51 4.44 4.23 1pdyA1 PRO 17 HB2 -0.44 -0.00 0.11 -0.04 2.28 1.90 1pdyA1 PRO 17 HB3 -0.75 -0.05 0.13 -0.04 2.02 1.31 1pdyA1 PRO 17 HG2 -0.51 -0.10 -0.04 -0.04 2.03 1.35 1pdyA1 PRO 17 HG3 -0.40 0.07 0.01 -0.04 2.03 1.67 1pdyA1 PRO 17 HD2 -0.09 0.30 0.16 -0.04 3.68 4.00 1pdyA1 PRO 17 HD3 0.11 0.21 0.25 -0.04 3.65 4.19 1pdyA1 THR 18 H -0.37 0.54 0.41 -0.55 8.28 8.31 1pdyA1 THR 18 HA -0.18 0.05 0.45 -0.75 4.39 3.97 1pdyA1 THR 18 HB -0.11 0.06 -0.25 -0.04 4.32 3.98 1pdyA1 THR 18 HG23 -0.09 -0.01 -0.28 -0.04 1.22 0.80 1pdyA1 VAL 19 H -0.13 0.12 0.15 -0.55 8.24 7.83 1pdyA1 VAL 19 HA -0.15 0.22 0.75 -0.75 4.13 4.20 1pdyA1 VAL 19 HB -0.09 0.02 0.10 -0.04 2.12 2.11 1pdyA1 VAL 19 HG13 -0.10 0.01 -0.13 -0.04 0.97 0.71 1pdyA1 VAL 19 HG23 -0.12 -0.02 -0.08 -0.04 0.95 0.69 1pdyA1 GLU 20 H -0.11 0.57 0.42 -0.55 8.60 8.93 1pdyA1 GLU 20 HA -0.06 0.16 0.98 -0.75 4.29 4.62 1pdyA1 GLU 20 HB2 -0.05 -0.05 -0.07 -0.04 2.09 1.88 1pdyA1 GLU 20 HB3 -0.04 -0.00 0.02 -0.04 1.99 1.92 1pdyA1 GLU 20 HG2 -0.00 0.04 -0.29 -0.04 2.34 2.04 1pdyA1 GLU 20 HG3 -0.02 0.04 -0.13 -0.04 2.34 2.20 1pdyA1 VAL 21 H -0.04 0.69 0.34 -0.55 8.24 8.67 1pdyA1 VAL 21 HA -0.05 0.22 1.03 -0.75 4.13 4.58 1pdyA1 VAL 21 HB -0.04 0.09 -0.08 -0.04 2.12 2.05 1pdyA1 VAL 21 HG13 -0.00 -0.01 -0.29 -0.04 0.97 0.62 1pdyA1 VAL 21 HG23 -0.06 -0.04 -0.26 -0.04 0.95 0.55 1pdyA1 ASP 22 H 0.06 0.71 0.32 -0.55 8.40 8.94 1pdyA1 ASP 22 HA -0.03 0.13 0.87 -0.75 4.63 4.85 1pdyA1 ASP 22 HB2 0.25 0.18 0.23 -0.04 2.71 3.33 1pdyA1 ASP 22 HB3 0.12 0.00 -0.03 -0.04 2.70 2.75 1pdyA1 LEU 23 H -0.08 0.53 0.32 -0.55 8.37 8.59 1pdyA1 LEU 23 HA 0.11 0.33 1.16 -0.75 4.35 5.20 1pdyA1 LEU 23 HB2 0.04 -0.09 -0.11 -0.04 1.64 1.44 1pdyA1 LEU 23 HB3 0.08 0.02 0.07 -0.04 1.64 1.77 1pdyA1 LEU 23 HG 0.08 0.07 0.06 -0.04 1.64 1.82 1pdyA1 LEU 23 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 1pdyA1 LEU 23 HD23 0.07 0.00 -0.28 -0.04 0.89 0.64 1pdyA1 TYR 24 H 0.25 0.57 0.42 -0.55 8.29 8.98 1pdyA1 TYR 24 HA 0.11 0.59 1.24 -0.75 4.56 5.75 1pdyA1 TYR 24 HB2 0.04 -0.12 0.12 -0.04 3.06 3.06 1pdyA1 TYR 24 HB3 0.03 0.10 0.01 -0.04 2.98 3.08 1pdyA1 TYR 24 HD2 0.01 0.07 -0.23 -0.04 7.15 6.96 1pdyA1 TYR 24 HE2 -0.01 -0.01 -0.16 -0.04 6.85 6.63 1pdyA1 THR 25 H 0.25 0.46 0.39 -0.55 8.28 8.84 1pdyA1 THR 25 HA 0.11 0.36 0.86 -0.75 4.39 4.97 1pdyA1 THR 25 HB 0.07 0.12 0.22 -0.04 4.32 4.68 1pdyA1 THR 25 HG23 0.06 0.01 -0.21 -0.04 1.22 1.04 1pdyA1 SER 26 H 0.07 0.30 0.19 -0.55 8.46 8.47 1pdyA1 SER 26 HA 0.06 0.11 0.43 -0.75 4.49 4.34 1pdyA1 SER 26 HB2 0.04 0.03 0.14 -0.04 3.95 4.11 1pdyA1 SER 26 HB3 0.03 0.03 0.09 -0.04 3.93 4.05 1pdyA1 LYS 27 H 0.15 -0.04 -0.45 -0.55 8.42 7.53 1pdyA1 LYS 27 HA 0.09 0.15 0.54 -0.75 4.32 4.35 1pdyA1 LYS 27 HB2 0.33 -0.06 -0.07 -0.04 1.87 2.03 1pdyA1 LYS 27 HB3 0.33 0.02 -0.06 -0.04 1.79 2.04 1pdyA1 LYS 27 HG2 0.07 -0.08 -0.08 -0.04 1.46 1.33 1pdyA1 LYS 27 HG3 0.06 0.04 -0.21 -0.04 1.46 1.30 1pdyA1 LYS 27 HD2 0.08 -0.00 -0.01 -0.04 1.69 1.72 1pdyA1 LYS 27 HD3 0.06 0.01 -0.05 -0.04 1.68 1.65 1pdyA1 LYS 27 HE2 0.01 0.22 -0.03 -0.04 2.99 3.15 1pdyA1 LYS 27 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 1pdyA1 GLY 28 H 0.16 0.25 -0.19 -0.55 8.43 8.10 1pdyA1 GLY 28 HA2 0.05 0.05 0.23 -0.51 4.01 3.83 1pdyA1 GLY 28 HA3 -0.17 0.21 1.01 -0.51 4.01 4.56 1pdyA1 LEU 29 H -0.39 0.17 0.17 -0.55 8.37 7.77 1pdyA1 LEU 29 HA -0.85 0.30 0.82 -0.75 4.35 3.86 1pdyA1 LEU 29 HB2 -0.44 0.00 0.01 -0.04 1.64 1.18 1pdyA1 LEU 29 HB3 -0.31 -0.00 0.13 -0.04 1.64 1.41 1pdyA1 LEU 29 HG -0.28 -0.06 -0.36 -0.04 1.64 0.90 1pdyA1 LEU 29 HD13 -0.57 0.01 -0.08 -0.04 0.93 0.25 1pdyA1 LEU 29 HD23 -0.08 -0.00 -0.06 -0.04 0.89 0.71 1pdyA1 PHE 30 H -0.27 0.62 0.33 -0.55 8.34 8.47 1pdyA1 PHE 30 HA -0.08 0.10 0.84 -0.75 4.62 4.73 1pdyA1 PHE 30 HB2 -0.08 -0.01 0.12 -0.04 3.15 3.14 1pdyA1 PHE 30 HB3 -0.05 -0.03 0.03 -0.04 3.06 2.97 1pdyA1 PHE 30 HD2 -0.06 0.01 -0.18 -0.04 7.28 7.01 1pdyA1 PHE 30 HE2 -0.03 -0.06 -0.19 -0.04 7.38 7.06 1pdyA1 PHE 30 HZ -0.03 0.03 -0.25 -0.04 7.32 7.03 1pdyA1 ARG 31 H -0.01 0.18 0.13 -0.55 8.46 8.21 1pdyA1 ARG 31 HA -0.01 0.41 1.16 -0.75 4.34 5.15 1pdyA1 ARG 31 HB2 -0.04 0.00 0.00 -0.04 1.90 1.82 1pdyA1 ARG 31 HB3 -0.02 -0.03 0.09 -0.04 1.80 1.81 1pdyA1 ARG 31 HG2 -0.00 -0.11 -0.32 -0.04 1.67 1.20 1pdyA1 ARG 31 HG3 -0.00 0.09 -0.08 -0.04 1.67 1.64 1pdyA1 ARG 31 HD2 -0.00 -0.01 -0.08 -0.04 3.22 3.09 1pdyA1 ARG 31 HD3 0.01 -0.04 -0.12 -0.04 3.22 3.03 1pdyA1 ALA 32 H -0.02 0.69 0.37 -0.55 8.40 8.90 1pdyA1 ALA 32 HA -0.02 0.07 0.84 -0.75 4.34 4.47 1pdyA1 ALA 32 HB3 -0.08 0.05 -0.11 -0.04 1.41 1.23 1pdyA1 ALA 33 H -0.03 0.14 0.19 -0.55 8.40 8.15 1pdyA1 ALA 33 HA -0.05 0.26 1.08 -0.75 4.34 4.88 1pdyA1 ALA 33 HB3 -0.02 -0.01 -0.01 -0.04 1.41 1.33 1pdyA1 VAL 34 H -0.06 0.69 0.26 -0.55 8.24 8.58 1pdyA1 VAL 34 HA -0.05 0.12 0.81 -0.75 4.13 4.25 1pdyA1 VAL 34 HB -0.07 -0.07 0.17 -0.04 2.12 2.11 1pdyA1 VAL 34 HG13 -0.05 0.03 -0.03 -0.04 0.97 0.88 1pdyA1 VAL 34 HG23 -0.07 0.09 -0.09 -0.04 0.95 0.83 1pdyA1 PRO 35 HA -0.03 0.15 0.62 -0.51 4.44 4.67 1pdyA1 PRO 35 HB2 -0.01 0.08 0.08 -0.04 2.28 2.38 1pdyA1 PRO 35 HB3 -0.00 -0.07 0.13 -0.04 2.02 2.04 1pdyA1 PRO 35 HG2 -0.01 0.04 -0.09 -0.04 2.03 1.93 1pdyA1 PRO 35 HG3 0.02 -0.02 0.03 -0.04 2.03 2.01 1pdyA1 PRO 35 HD2 -0.03 0.04 0.17 -0.04 3.68 3.82 1pdyA1 PRO 35 HD3 -0.01 0.16 0.14 -0.04 3.65 3.90 1pdyA1 SER 36 H -0.03 0.74 0.32 -0.55 8.46 8.94 1pdyA1 SER 36 HA -0.04 0.03 0.37 -0.75 4.49 4.11 1pdyA1 SER 36 HB2 -0.02 0.13 0.07 -0.04 3.95 4.09 1pdyA1 SER 36 HB3 -0.03 -0.01 0.22 -0.04 3.93 4.07 1pdyA1 GLY 37 H -0.03 0.09 0.12 -0.55 8.43 8.07 1pdyA1 GLY 37 HA2 -0.01 0.17 0.80 -0.51 4.01 4.47 1pdyA1 GLY 37 HA3 -0.02 0.03 0.28 -0.51 4.01 3.79 1pdyA1 ALA 38 H -0.01 0.28 0.08 -0.55 8.40 8.21 1pdyA1 ALA 38 HA -0.01 0.16 0.96 -0.75 4.34 4.70 1pdyA1 ALA 38 HB3 -0.00 0.12 -0.02 -0.04 1.41 1.47 1pdyA1 SER 39 H -0.01 0.19 0.12 -0.55 8.46 8.21 1pdyA1 SER 39 HA -0.02 0.44 0.52 -0.75 4.49 4.68 1pdyA1 SER 39 HB2 -0.01 -0.03 0.08 -0.04 3.95 3.95 1pdyA1 SER 39 HB3 -0.01 -0.02 0.09 -0.04 3.93 3.95 1pdyA1 THR 40 H -0.01 0.13 -0.08 -0.55 8.28 7.77 1pdyA1 THR 40 HA -0.01 0.20 0.74 -0.75 4.39 4.56 1pdyA1 THR 40 HB -0.01 -0.05 0.05 -0.04 4.32 4.27 1pdyA1 THR 40 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 1pdyA1 GLY 41 H -0.02 0.38 0.09 -0.55 8.43 8.32 1pdyA1 GLY 41 HA2 -0.03 0.09 0.66 -0.51 4.01 4.23 1pdyA1 GLY 41 HA3 -0.02 0.03 0.20 -0.51 4.01 3.72 1pdyA1 VAL 42 H -0.07 0.09 0.12 -0.55 8.24 7.83 1pdyA1 VAL 42 HA -0.21 0.11 0.41 -0.75 4.13 3.68 1pdyA1 VAL 42 HB -0.67 0.09 0.04 -0.04 2.12 1.54 1pdyA1 VAL 42 HG13 -0.10 0.01 0.06 -0.04 0.97 0.89 1pdyA1 VAL 42 HG23 -0.02 -0.08 0.15 -0.04 0.95 0.96 1pdyA1 HIS 43 H -0.04 -0.01 0.06 -0.55 8.41 7.89 1pdyA1 HIS 43 HA 0.01 0.26 0.88 -0.75 4.63 5.04 1pdyA1 HIS 43 HB2 0.02 0.02 -0.05 -0.04 3.26 3.21 1pdyA1 HIS 43 HB3 0.02 -0.01 0.12 -0.04 3.20 3.28 1pdyA1 HIS 43 HD2 0.03 0.04 -0.05 -0.04 6.97 6.94 1pdyA1 HIS 43 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 1pdyA1 GLU 44 H 0.02 -0.18 -0.13 -0.55 8.60 7.77 1pdyA1 GLU 44 HA 0.05 0.28 0.69 -0.75 4.29 4.56 1pdyA1 GLU 44 HB2 0.02 0.16 0.19 -0.04 2.09 2.42 1pdyA1 GLU 44 HB3 0.04 -0.07 0.10 -0.04 1.99 2.02 1pdyA1 GLU 44 HG2 0.00 -0.24 -0.02 -0.04 2.34 2.04 1pdyA1 GLU 44 HG3 0.01 0.16 -0.17 -0.04 2.34 2.30 1pdyA1 ALA 45 H 0.02 0.78 0.31 -0.55 8.40 8.96 1pdyA1 ALA 45 HA 0.01 0.02 0.52 -0.75 4.34 4.13 1pdyA1 ALA 45 HB3 0.00 0.00 -0.18 -0.04 1.41 1.20 1pdyA1 LEU 46 H -0.00 0.45 0.23 -0.55 8.37 8.50 1pdyA1 LEU 46 HA -0.01 0.25 0.62 -0.75 4.35 4.46 1pdyA1 LEU 46 HB2 -0.01 -0.14 0.11 -0.04 1.64 1.56 1pdyA1 LEU 46 HB3 -0.01 0.30 0.08 -0.04 1.64 1.97 1pdyA1 LEU 46 HG -0.00 -0.01 0.07 -0.04 1.64 1.66 1pdyA1 LEU 46 HD13 -0.01 0.03 0.11 -0.04 0.93 1.02 1pdyA1 LEU 46 HD23 -0.01 -0.01 -0.38 -0.04 0.89 0.45 1pdyA1 GLU 47 H -0.01 0.55 0.11 -0.55 8.60 8.70 1pdyA1 GLU 47 HA -0.03 -0.27 0.64 -0.75 4.29 3.88 1pdyA1 GLU 47 HB2 -0.04 -0.04 -0.01 -0.04 2.09 1.96 1pdyA1 GLU 47 HB3 -0.02 0.00 -0.04 -0.04 1.99 1.89 1pdyA1 GLU 47 HG2 -0.02 -0.04 -0.85 -0.04 2.34 1.39 1pdyA1 GLU 47 HG3 -0.03 0.07 -0.58 -0.04 2.34 1.75 1pdyA1 MET 48 H -0.04 -0.08 0.17 -0.55 8.47 7.97 1pdyA1 MET 48 HA -0.02 0.26 0.81 -0.75 4.52 4.81 1pdyA1 MET 48 HB2 -0.02 0.01 -0.01 -0.04 2.15 2.09 1pdyA1 MET 48 HB3 -0.04 -0.15 0.07 -0.04 2.03 1.88 1pdyA1 MET 48 HG2 -0.02 -0.12 -0.24 -0.04 2.63 2.21 1pdyA1 MET 48 HG3 -0.01 0.11 -0.01 -0.04 2.56 2.61 1pdyA1 MET 48 HE3 -0.01 0.01 -0.35 -0.04 2.10 1.71 1pdyA1 ARG 49 H -0.02 0.33 0.21 -0.55 8.46 8.42 1pdyA1 ARG 49 HA -0.06 0.22 0.77 -0.75 4.34 4.51 1pdyA1 ARG 49 HB2 -0.01 0.01 0.06 -0.04 1.90 1.92 1pdyA1 ARG 49 HB3 -0.02 0.10 0.15 -0.04 1.80 1.99 1pdyA1 ARG 49 HG2 -0.03 -0.07 -0.43 -0.04 1.67 1.10 1pdyA1 ARG 49 HG3 -0.02 -0.01 -0.05 -0.04 1.67 1.55 1pdyA1 ARG 49 HD2 -0.04 0.00 0.00 -0.04 3.22 3.14 1pdyA1 ARG 49 HD3 -0.08 0.06 -0.10 -0.04 3.22 3.07 1pdyA1 ASP 50 H -0.03 0.59 0.19 -0.55 8.40 8.60 1pdyA1 ASP 50 HA 0.03 0.12 0.57 -0.75 4.63 4.59 1pdyA1 ASP 50 HB2 0.07 -0.05 0.08 -0.04 2.71 2.76 1pdyA1 ASP 50 HB3 0.09 0.04 0.05 -0.04 2.70 2.84 1pdyA1 GLY 51 H 0.02 0.31 0.01 -0.55 8.43 8.23 1pdyA1 GLY 51 HA2 0.03 0.16 0.34 -0.51 4.01 4.03 1pdyA1 GLY 51 HA3 0.02 0.15 0.44 -0.51 4.01 4.11 1pdyA1 ASP 52 H 0.07 -0.03 -0.41 -0.55 8.40 7.48 1pdyA1 ASP 52 HA 0.04 0.12 0.48 -0.75 4.63 4.51 1pdyA1 ASP 52 HB2 0.08 0.08 0.06 -0.04 2.71 2.89 1pdyA1 ASP 52 HB3 0.11 -0.08 0.17 -0.04 2.70 2.86 1pdyA1 LYS 53 H 0.02 0.25 0.25 -0.55 8.42 8.39 1pdyA1 LYS 53 HA 0.02 0.08 0.17 -0.75 4.32 3.83 1pdyA1 LYS 53 HB2 0.00 -0.04 0.11 -0.04 1.87 1.90 1pdyA1 LYS 53 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.74 1pdyA1 LYS 53 HG2 0.01 0.03 -0.00 -0.04 1.46 1.46 1pdyA1 LYS 53 HG3 0.01 0.10 0.12 -0.04 1.46 1.65 1pdyA1 LYS 53 HD2 0.00 -0.02 0.04 -0.04 1.69 1.67 1pdyA1 LYS 53 HD3 0.00 -0.00 0.01 -0.04 1.68 1.64 1pdyA1 LYS 53 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1pdyA1 LYS 53 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1pdyA1 SER 54 H 0.01 0.02 -0.25 -0.55 8.46 7.69 1pdyA1 SER 54 HA -0.06 0.14 0.47 -0.75 4.49 4.29 1pdyA1 SER 54 HB2 -0.02 0.04 -0.00 -0.04 3.95 3.93 1pdyA1 SER 54 HB3 -0.01 0.05 0.07 -0.04 3.93 3.99 1pdyA1 LYS 55 H 0.07 0.03 -0.11 -0.55 8.42 7.85 1pdyA1 LYS 55 HA 0.01 0.09 0.53 -0.75 4.32 4.20 1pdyA1 LYS 55 HB2 0.23 -0.04 0.14 -0.04 1.87 2.17 1pdyA1 LYS 55 HB3 0.50 0.00 0.01 -0.04 1.79 2.26 1pdyA1 LYS 55 HG2 0.10 0.07 0.00 -0.04 1.46 1.59 1pdyA1 LYS 55 HG3 0.10 -0.04 0.05 -0.04 1.46 1.52 1pdyA1 LYS 55 HD2 0.32 -0.01 0.01 -0.04 1.69 1.98 1pdyA1 LYS 55 HD3 0.09 0.07 0.01 -0.04 1.68 1.81 1pdyA1 LYS 55 HE2 0.13 0.05 0.01 -0.04 2.99 3.13 1pdyA1 LYS 55 HE3 0.11 0.01 0.03 -0.04 2.99 3.10 1pdyA1 TYR 56 H -0.18 0.21 0.22 -0.55 8.29 7.99 1pdyA1 TYR 56 HA 0.22 0.12 0.33 -0.75 4.56 4.48 1pdyA1 TYR 56 HB2 0.07 -0.10 -0.17 -0.04 3.06 2.82 1pdyA1 TYR 56 HB3 0.13 0.11 0.14 -0.04 2.98 3.32 1pdyA1 TYR 56 HD2 0.24 -0.01 -0.12 -0.04 7.15 7.22 1pdyA1 TYR 56 HE2 0.42 0.03 -0.01 -0.04 6.85 7.25 1pdyA1 HIS 57 H 0.05 0.25 -0.53 -0.55 8.41 7.64 1pdyA1 HIS 57 HA 0.05 0.21 0.27 -0.75 4.63 4.40 1pdyA1 HIS 57 HB2 0.07 0.21 0.11 -0.04 3.26 3.62 1pdyA1 HIS 57 HB3 0.04 -0.02 0.24 -0.04 3.20 3.42 1pdyA1 HIS 57 HD2 0.02 -0.00 0.02 -0.04 6.97 6.97 1pdyA1 HIS 57 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 1pdyA1 GLY 58 H 0.12 0.59 -0.24 -0.55 8.43 8.35 1pdyA1 GLY 58 HA2 0.08 -0.03 -0.18 -0.51 4.01 3.36 1pdyA1 GLY 58 HA3 0.06 0.09 0.09 -0.51 4.01 3.74 1pdyA1 LYS 59 H 0.13 0.40 -0.73 -0.55 8.42 7.67 1pdyA1 LYS 59 HA 0.00 0.12 0.74 -0.75 4.32 4.43 1pdyA1 LYS 59 HB2 0.08 0.24 0.11 -0.04 1.87 2.25 1pdyA1 LYS 59 HB3 -0.01 -0.07 0.21 -0.04 1.79 1.88 1pdyA1 LYS 59 HG2 0.01 -0.08 -0.01 -0.04 1.46 1.35 1pdyA1 LYS 59 HG3 0.06 0.15 -0.15 -0.04 1.46 1.48 1pdyA1 LYS 59 HD2 0.01 -0.09 0.03 -0.04 1.69 1.60 1pdyA1 LYS 59 HD3 0.02 -0.04 0.01 -0.04 1.68 1.64 1pdyA1 LYS 59 HE2 0.12 0.16 0.11 -0.04 2.99 3.34 1pdyA1 LYS 59 HE3 0.08 0.11 0.08 -0.04 2.99 3.22 1pdyA1 SER 60 H 0.02 0.07 -0.30 -0.55 8.46 7.69 1pdyA1 SER 60 HA -0.44 0.18 0.56 -0.75 4.49 4.03 1pdyA1 SER 60 HB2 -0.82 -0.07 0.08 -0.04 3.95 3.10 1pdyA1 SER 60 HB3 -0.14 0.09 -0.04 -0.04 3.93 3.80 1pdyA1 VAL 61 H -0.69 0.17 0.08 -0.55 8.24 7.26 1pdyA1 VAL 61 HA -0.18 0.25 0.95 -0.75 4.13 4.39 1pdyA1 VAL 61 HB -0.18 -0.09 0.13 -0.04 2.12 1.94 1pdyA1 VAL 61 HG13 -0.18 0.11 -0.19 -0.04 0.97 0.68 1pdyA1 VAL 61 HG23 -0.35 -0.02 -0.20 -0.04 0.95 0.34 1pdyA1 PHE 62 H -0.37 0.15 -0.13 -0.55 8.34 7.44 1pdyA1 PHE 62 HA -0.08 0.09 0.33 -0.75 4.62 4.21 1pdyA1 PHE 62 HB2 -0.02 0.01 0.04 -0.04 3.15 3.14 1pdyA1 PHE 62 HB3 -0.02 0.10 0.02 -0.04 3.06 3.12 1pdyA1 PHE 62 HD2 -0.02 0.02 0.00 -0.04 7.28 7.24 1pdyA1 PHE 62 HE2 0.07 0.03 -0.00 -0.04 7.38 7.44 1pdyA1 PHE 62 HZ 0.07 0.06 0.00 -0.04 7.32 7.41 1pdyA1 ASN 63 H 0.05 0.08 -0.31 -0.55 8.53 7.79 1pdyA1 ASN 63 HA 0.04 0.13 0.39 -0.75 4.76 4.57 1pdyA1 ASN 63 HB2 0.01 -0.02 -0.12 -0.04 2.88 2.70 1pdyA1 ASN 63 HB3 0.01 0.13 -0.07 -0.04 2.79 2.82 1pdyA1 ASN 63 HD21 0.05 0.04 -0.03 -0.04 7.03 7.04 1pdyA1 ASN 63 HD22 0.04 0.02 -0.03 -0.04 7.74 7.72 1pdyA1 ALA 64 H -0.04 0.10 -0.30 -0.55 8.40 7.60 1pdyA1 ALA 64 HA -0.03 0.25 0.44 -0.75 4.34 4.25 1pdyA1 ALA 64 HB3 -0.07 0.01 0.06 -0.04 1.41 1.37 1pdyA1 VAL 65 H -0.07 0.48 -0.15 -0.55 8.24 7.96 1pdyA1 VAL 65 HA -0.10 -0.02 0.34 -0.75 4.13 3.60 1pdyA1 VAL 65 HB -0.01 0.08 0.08 -0.04 2.12 2.23 1pdyA1 VAL 65 HG13 -0.12 -0.02 -0.25 -0.04 0.97 0.54 1pdyA1 VAL 65 HG23 -0.14 0.02 -0.14 -0.04 0.95 0.64 1pdyA1 LYS 66 H 0.01 0.54 -0.24 -0.55 8.42 8.17 1pdyA1 LYS 66 HA -0.00 -0.00 0.38 -0.75 4.32 3.94 1pdyA1 LYS 66 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 1pdyA1 LYS 66 HB3 0.02 0.08 0.22 -0.04 1.79 2.08 1pdyA1 LYS 66 HG2 0.01 -0.06 -0.12 -0.04 1.46 1.25 1pdyA1 LYS 66 HG3 0.02 -0.03 -0.02 -0.04 1.46 1.39 1pdyA1 LYS 66 HD2 0.01 -0.06 0.02 -0.04 1.69 1.63 1pdyA1 LYS 66 HD3 0.00 0.09 -0.17 -0.04 1.68 1.56 1pdyA1 LYS 66 HE2 0.01 -0.03 -0.05 -0.04 2.99 2.89 1pdyA1 LYS 66 HE3 0.01 0.03 -0.04 -0.04 2.99 2.94 1pdyA1 ASN 67 H -0.01 0.53 -0.19 -0.55 8.53 8.31 1pdyA1 ASN 67 HA -0.00 0.02 0.32 -0.75 4.76 4.34 1pdyA1 ASN 67 HB2 -0.02 0.13 0.29 -0.04 2.88 3.23 1pdyA1 ASN 67 HB3 -0.01 -0.11 0.10 -0.04 2.79 2.73 1pdyA1 ASN 67 HD21 -0.01 -0.02 -0.04 -0.04 7.03 6.92 1pdyA1 ASN 67 HD22 -0.02 0.30 0.09 -0.04 7.74 8.08 1pdyA1 VAL 68 H -0.04 0.49 -0.19 -0.55 8.24 7.95 1pdyA1 VAL 68 HA -0.01 -0.03 0.46 -0.75 4.13 3.80 1pdyA1 VAL 68 HB -0.09 0.11 0.26 -0.04 2.12 2.36 1pdyA1 VAL 68 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.74 1pdyA1 VAL 68 HG23 -0.05 0.05 0.04 -0.04 0.95 0.95 1pdyA1 ASN 69 H -0.06 0.65 0.10 -0.55 8.53 8.68 1pdyA1 ASN 69 HA 0.00 0.03 0.37 -0.75 4.76 4.40 1pdyA1 ASN 69 HB2 -0.04 0.07 0.21 -0.04 2.88 3.08 1pdyA1 ASN 69 HB3 0.03 0.01 0.06 -0.04 2.79 2.85 1pdyA1 ASN 69 HD21 -0.73 0.30 0.15 -0.04 7.03 6.70 1pdyA1 ASN 69 HD22 -0.13 -0.03 -0.01 -0.04 7.74 7.52 1pdyA1 ASP 70 H 0.01 0.68 0.04 -0.55 8.40 8.58 1pdyA1 ASP 70 HA 0.03 0.26 1.16 -0.75 4.63 5.33 1pdyA1 ASP 70 HB2 0.02 -0.01 0.21 -0.04 2.71 2.90 1pdyA1 ASP 70 HB3 0.03 -0.02 0.00 -0.04 2.70 2.67 1pdyA1 VAL 71 H 0.02 0.20 -0.18 -0.55 8.24 7.72 1pdyA1 VAL 71 HA 0.02 0.18 0.91 -0.75 4.13 4.49 1pdyA1 VAL 71 HB 0.01 0.25 0.25 -0.04 2.12 2.58 1pdyA1 VAL 71 HG13 0.00 -0.02 -0.07 -0.04 0.97 0.85 1pdyA1 VAL 71 HG23 0.01 -0.02 -0.17 -0.04 0.95 0.73 1pdyA1 ILE 72 H 0.02 0.60 0.35 -0.55 8.25 8.67 1pdyA1 ILE 72 HA 0.09 0.05 0.50 -0.75 4.18 4.07 1pdyA1 ILE 72 HB 0.03 0.05 0.31 -0.04 1.89 2.23 1pdyA1 ILE 72 HG12 0.03 -0.01 -0.02 -0.04 1.49 1.46 1pdyA1 ILE 72 HG13 0.01 0.14 -0.00 -0.04 1.21 1.32 1pdyA1 ILE 72 HG23 0.07 -0.02 -0.10 -0.04 0.93 0.83 1pdyA1 ILE 72 HD13 0.00 -0.03 -0.15 -0.04 0.88 0.65 1pdyA1 VAL 73 H 0.04 0.70 0.15 -0.55 8.24 8.58 1pdyA1 VAL 73 HA 0.05 -0.08 0.29 -0.75 4.13 3.63 1pdyA1 VAL 73 HB 0.05 0.24 0.16 -0.04 2.12 2.53 1pdyA1 VAL 73 HG13 0.07 -0.01 0.02 -0.04 0.97 1.01 1pdyA1 VAL 73 HG23 0.04 0.13 -0.01 -0.04 0.95 1.08 1pdyA1 PRO 74 HA 0.04 0.05 0.41 -0.51 4.44 4.43 1pdyA1 PRO 74 HB2 0.05 0.07 -0.04 -0.04 2.28 2.32 1pdyA1 PRO 74 HB3 0.04 0.01 0.03 -0.04 2.02 2.06 1pdyA1 PRO 74 HG2 0.04 0.13 -0.16 -0.04 2.03 1.99 1pdyA1 PRO 74 HG3 0.04 0.04 0.04 -0.04 2.03 2.11 1pdyA1 PRO 74 HD2 0.05 0.05 -0.69 -0.04 3.68 3.05 1pdyA1 PRO 74 HD3 0.05 0.26 -0.05 -0.04 3.65 3.87 1pdyA1 GLU 75 H 0.10 0.39 -0.26 -0.55 8.60 8.28 1pdyA1 GLU 75 HA 0.15 0.03 0.38 -0.75 4.29 4.09 1pdyA1 GLU 75 HB2 0.26 0.12 0.22 -0.04 2.09 2.65 1pdyA1 GLU 75 HB3 0.51 -0.07 -0.00 -0.04 1.99 2.39 1pdyA1 GLU 75 HG2 0.08 0.16 0.12 -0.04 2.34 2.66 1pdyA1 GLU 75 HG3 0.06 -0.04 0.04 -0.04 2.34 2.36 1pdyA1 ILE 76 H 0.13 0.74 0.03 -0.55 8.25 8.60 1pdyA1 ILE 76 HA -0.63 0.01 0.40 -0.75 4.18 3.21 1pdyA1 ILE 76 HB 0.07 0.02 0.07 -0.04 1.89 2.01 1pdyA1 ILE 76 HG12 -0.17 0.00 -0.02 -0.04 1.49 1.27 1pdyA1 ILE 76 HG13 -0.44 -0.01 0.06 -0.04 1.21 0.77 1pdyA1 ILE 76 HG23 0.00 0.03 -0.12 -0.04 0.93 0.80 1pdyA1 ILE 76 HD13 0.00 -0.03 -0.06 -0.04 0.88 0.76 1pdyA1 ILE 77 H -0.01 0.52 -0.25 -0.55 8.25 7.97 1pdyA1 ILE 77 HA -0.04 0.04 0.54 -0.75 4.18 3.96 1pdyA1 ILE 77 HB 0.01 0.08 0.15 -0.04 1.89 2.09 1pdyA1 ILE 77 HG12 0.02 -0.02 -0.19 -0.04 1.49 1.25 1pdyA1 ILE 77 HG13 0.02 0.16 0.03 -0.04 1.21 1.38 1pdyA1 ILE 77 HG23 0.00 0.05 -0.02 -0.04 0.93 0.91 1pdyA1 ILE 77 HD13 0.04 -0.04 -0.21 -0.04 0.88 0.64 1pdyA1 LYS 78 H -0.00 0.54 -0.06 -0.55 8.42 8.35 1pdyA1 LYS 78 HA -0.01 0.02 0.41 -0.75 4.32 3.99 1pdyA1 LYS 78 HB2 0.04 0.09 0.16 -0.04 1.87 2.11 1pdyA1 LYS 78 HB3 0.02 -0.07 0.06 -0.04 1.79 1.76 1pdyA1 LYS 78 HG2 0.02 -0.07 0.04 -0.04 1.46 1.40 1pdyA1 LYS 78 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 1pdyA1 LYS 78 HD2 0.04 0.09 -0.20 -0.04 1.69 1.58 1pdyA1 LYS 78 HD3 0.03 -0.07 -0.03 -0.04 1.68 1.57 1pdyA1 LYS 78 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.90 1pdyA1 LYS 78 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 1pdyA1 SER 79 H -0.14 0.32 -0.37 -0.55 8.46 7.72 1pdyA1 SER 79 HA -0.06 0.01 0.38 -0.75 4.49 4.06 1pdyA1 SER 79 HB2 -0.48 -0.09 -0.01 -0.04 3.95 3.33 1pdyA1 SER 79 HB3 -0.78 0.10 0.07 -0.04 3.93 3.28 1pdyA1 GLY 80 H -0.11 0.33 -0.26 -0.55 8.43 7.84 1pdyA1 GLY 80 HA2 -0.06 0.04 0.30 -0.51 4.01 3.79 1pdyA1 GLY 80 HA3 -0.05 0.07 0.43 -0.51 4.01 3.95 1pdyA1 LEU 81 H -0.14 0.21 0.07 -0.55 8.37 7.97 1pdyA1 LEU 81 HA -0.07 0.16 0.84 -0.75 4.35 4.53 1pdyA1 LEU 81 HB2 -0.19 0.00 0.05 -0.04 1.64 1.46 1pdyA1 LEU 81 HB3 -0.09 -0.02 -0.02 -0.04 1.64 1.47 1pdyA1 LEU 81 HG -0.21 0.08 -0.32 -0.04 1.64 1.15 1pdyA1 LEU 81 HD13 -0.26 -0.02 -0.14 -0.04 0.93 0.47 1pdyA1 LEU 81 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.76 1pdyA1 LYS 82 H -0.04 0.13 0.13 -0.55 8.42 8.09 1pdyA1 LYS 82 HA -0.04 0.26 0.73 -0.75 4.32 4.52 1pdyA1 LYS 82 HB2 -0.03 -0.13 0.05 -0.04 1.87 1.73 1pdyA1 LYS 82 HB3 -0.03 0.05 0.10 -0.04 1.79 1.86 1pdyA1 LYS 82 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 1pdyA1 LYS 82 HG3 -0.02 0.04 0.01 -0.04 1.46 1.45 1pdyA1 LYS 82 HD2 -0.02 0.05 -0.01 -0.04 1.69 1.67 1pdyA1 LYS 82 HD3 -0.03 0.06 -0.12 -0.04 1.68 1.54 1pdyA1 LYS 82 HE2 -0.02 -0.02 -0.03 -0.04 2.99 2.89 1pdyA1 LYS 82 HE3 -0.02 0.04 -0.07 -0.04 2.99 2.90 1pdyA1 VAL 83 H -0.05 0.31 0.07 -0.55 8.24 8.02 1pdyA1 VAL 83 HA -0.05 0.06 0.26 -0.75 4.13 3.65 1pdyA1 VAL 83 HB -0.13 0.09 0.02 -0.04 2.12 2.06 1pdyA1 VAL 83 HG13 -0.06 0.01 -0.09 -0.04 0.97 0.80 1pdyA1 VAL 83 HG23 -0.13 0.03 -0.25 -0.04 0.95 0.56 1pdyA1 THR 84 H -0.04 0.01 -0.63 -0.55 8.28 7.07 1pdyA1 THR 84 HA -0.00 0.13 0.52 -0.75 4.39 4.29 1pdyA1 THR 84 HB -0.04 -0.05 0.01 -0.04 4.32 4.21 1pdyA1 THR 84 HG23 -0.00 0.00 -0.15 -0.04 1.22 1.03 1pdyA1 GLN 85 H -0.01 0.59 -0.40 -0.55 8.47 8.10 1pdyA1 GLN 85 HA 0.01 0.18 0.69 -0.75 4.36 4.48 1pdyA1 GLN 85 HB2 -0.02 0.14 0.22 -0.04 2.15 2.45 1pdyA1 GLN 85 HB3 -0.00 -0.13 0.12 -0.04 2.02 1.96 1pdyA1 GLN 85 HG2 -0.00 0.07 -0.03 -0.04 2.40 2.39 1pdyA1 GLN 85 HG3 -0.01 -0.06 -0.09 -0.04 2.39 2.19 1pdyA1 GLN 85 HE21 -0.01 0.11 0.04 -0.04 6.97 7.07 1pdyA1 GLN 85 HE22 -0.01 -0.02 0.02 -0.04 7.69 7.64 1pdyA1 GLN 86 H 0.03 0.41 -0.19 -0.55 8.47 8.18 1pdyA1 GLN 86 HA 0.02 0.07 0.19 -0.75 4.36 3.89 1pdyA1 GLN 86 HB2 0.04 0.17 0.03 -0.04 2.15 2.36 1pdyA1 GLN 86 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1pdyA1 GLN 86 HG2 0.02 0.07 -0.08 -0.04 2.40 2.36 1pdyA1 GLN 86 HG3 0.02 -0.17 -0.16 -0.04 2.39 2.04 1pdyA1 GLN 86 HE21 0.01 0.19 0.07 -0.04 6.97 7.20 1pdyA1 GLN 86 HE22 0.02 -0.21 0.02 -0.04 7.69 7.48 1pdyA1 LYS 87 H 0.01 0.23 -0.04 -0.55 8.42 8.06 1pdyA1 LYS 87 HA 0.01 -0.03 0.33 -0.75 4.32 3.88 1pdyA1 LYS 87 HB2 -0.00 0.08 0.11 -0.04 1.87 2.01 1pdyA1 LYS 87 HB3 0.00 0.00 0.07 -0.04 1.79 1.82 1pdyA1 LYS 87 HG2 0.01 -0.00 -0.22 -0.04 1.46 1.21 1pdyA1 LYS 87 HG3 0.00 -0.03 -0.00 -0.04 1.46 1.39 1pdyA1 LYS 87 HD2 -0.00 0.03 -0.04 -0.04 1.69 1.63 1pdyA1 LYS 87 HD3 -0.01 0.06 -0.01 -0.04 1.68 1.68 1pdyA1 LYS 87 HE2 0.00 -0.07 -0.02 -0.04 2.99 2.86 1pdyA1 LYS 87 HE3 0.00 -0.00 -0.07 -0.04 2.99 2.88 1pdyA1 GLU 88 H 0.01 0.12 -0.33 -0.55 8.60 7.85 1pdyA1 GLU 88 HA 0.04 0.06 0.36 -0.75 4.29 4.00 1pdyA1 GLU 88 HB2 0.01 0.07 0.08 -0.04 2.09 2.21 1pdyA1 GLU 88 HB3 0.02 0.06 -0.01 -0.04 1.99 2.02 1pdyA1 GLU 88 HG2 0.01 0.08 0.01 -0.04 2.34 2.40 1pdyA1 GLU 88 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.29 1pdyA1 CYS 89 H 0.02 0.69 -0.03 -0.55 8.50 8.63 1pdyA1 CYS 89 HA 0.03 0.05 0.42 -0.75 4.58 4.32 1pdyA1 CYS 89 HB2 0.01 0.06 0.11 -0.04 2.97 3.11 1pdyA1 CYS 89 HB3 0.01 -0.08 -0.04 -0.04 2.97 2.82 1pdyA1 ASP 90 H 0.04 0.70 -0.08 -0.55 8.40 8.50 1pdyA1 ASP 90 HA 0.05 0.00 0.40 -0.75 4.63 4.32 1pdyA1 ASP 90 HB2 0.02 0.16 0.11 -0.04 2.71 2.96 1pdyA1 ASP 90 HB3 0.02 -0.06 0.01 -0.04 2.70 2.62 1pdyA1 GLU 91 H 0.05 0.56 -0.14 -0.55 8.60 8.53 1pdyA1 GLU 91 HA 0.02 -0.01 0.44 -0.75 4.29 3.99 1pdyA1 GLU 91 HB2 0.06 0.10 0.17 -0.04 2.09 2.38 1pdyA1 GLU 91 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 1pdyA1 GLU 91 HG2 0.01 -0.07 0.01 -0.04 2.34 2.26 1pdyA1 GLU 91 HG3 0.02 0.25 0.06 -0.04 2.34 2.64 1pdyA1 PHE 92 H 0.19 0.64 -0.16 -0.55 8.34 8.46 1pdyA1 PHE 92 HA -0.00 0.03 0.39 -0.75 4.62 4.29 1pdyA1 PHE 92 HB2 -0.00 0.06 0.13 -0.04 3.15 3.30 1pdyA1 PHE 92 HB3 -0.00 0.15 0.25 -0.04 3.06 3.42 1pdyA1 PHE 92 HD2 -0.00 -0.01 -0.08 -0.04 7.28 7.15 1pdyA1 PHE 92 HE2 0.00 0.00 -0.11 -0.04 7.38 7.23 1pdyA1 PHE 92 HZ 0.00 0.02 -0.21 -0.04 7.32 7.09 1pdyA1 MET 93 H 0.19 0.56 -0.05 -0.55 8.47 8.63 1pdyA1 MET 93 HA -0.03 0.03 0.34 -0.75 4.52 4.11 1pdyA1 MET 93 HB2 0.05 0.07 0.12 -0.04 2.15 2.36 1pdyA1 MET 93 HB3 0.03 -0.08 0.03 -0.04 2.03 1.97 1pdyA1 MET 93 HG2 0.19 -0.01 0.02 -0.04 2.63 2.79 1pdyA1 MET 93 HG3 0.20 0.22 0.08 -0.04 2.56 3.02 1pdyA1 MET 93 HE3 0.03 -0.02 -0.16 -0.04 2.10 1.91 1pdyA1 CYS 94 H -0.00 0.48 -0.32 -0.55 8.50 8.11 1pdyA1 CYS 94 HA -0.03 -0.06 0.44 -0.75 4.58 4.18 1pdyA1 CYS 94 HB2 -0.01 0.13 0.21 -0.04 2.97 3.26 1pdyA1 CYS 94 HB3 -0.02 -0.03 -0.01 -0.04 2.97 2.88 1pdyA1 LYS 95 H -0.09 0.66 -0.11 -0.55 8.42 8.32 1pdyA1 LYS 95 HA -0.07 -0.02 0.42 -0.75 4.32 3.89 1pdyA1 LYS 95 HB2 -0.23 0.14 0.20 -0.04 1.87 1.94 1pdyA1 LYS 95 HB3 -0.12 -0.05 0.03 -0.04 1.79 1.61 1pdyA1 LYS 95 HG2 -0.04 -0.08 0.02 -0.04 1.46 1.31 1pdyA1 LYS 95 HG3 -0.04 0.34 0.05 -0.04 1.46 1.77 1pdyA1 LYS 95 HD2 -0.04 0.00 -0.03 -0.04 1.69 1.58 1pdyA1 LYS 95 HD3 -0.03 -0.02 -0.02 -0.04 1.68 1.57 1pdyA1 LYS 95 HE2 0.03 -0.05 -0.16 -0.04 2.99 2.76 1pdyA1 LYS 95 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 1pdyA1 LEU 96 H -0.27 0.61 -0.10 -0.55 8.37 8.06 1pdyA1 LEU 96 HA -0.21 0.01 0.28 -0.75 4.35 3.68 1pdyA1 LEU 96 HB2 -0.39 0.09 0.09 -0.04 1.64 1.39 1pdyA1 LEU 96 HB3 -0.13 0.02 0.04 -0.04 1.64 1.53 1pdyA1 LEU 96 HG -0.10 -0.01 -0.06 -0.04 1.64 1.43 1pdyA1 LEU 96 HD13 -0.35 0.00 -0.02 -0.04 0.93 0.52 1pdyA1 LEU 96 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.79 1pdyA1 ASP 97 H -0.08 0.45 -0.24 -0.55 8.40 7.98 1pdyA1 ASP 97 HA -0.04 -0.00 0.49 -0.75 4.63 4.32 1pdyA1 ASP 97 HB2 -0.03 0.02 0.10 -0.04 2.71 2.76 1pdyA1 ASP 97 HB3 -0.04 0.16 0.21 -0.04 2.70 2.99 1pdyA1 GLY 98 H -0.05 0.66 0.05 -0.55 8.43 8.54 1pdyA1 GLY 98 HA2 -0.04 0.06 0.34 -0.51 4.01 3.85 1pdyA1 GLY 98 HA3 -0.03 0.12 0.40 -0.51 4.01 3.99 1pdyA1 THR 99 H -0.02 0.05 -0.20 -0.55 8.28 7.56 1pdyA1 THR 99 HA -0.01 0.31 1.02 -0.75 4.39 4.95 1pdyA1 THR 99 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 1pdyA1 THR 99 HG23 -0.01 0.10 -0.16 -0.04 1.22 1.11 1pdyA1 GLU 100 H -0.00 0.20 0.17 -0.55 8.60 8.42 1pdyA1 GLU 100 HA -0.00 0.15 0.46 -0.75 4.29 4.14 1pdyA1 GLU 100 HB2 0.00 0.05 0.13 -0.04 2.09 2.23 1pdyA1 GLU 100 HB3 0.01 -0.03 0.14 -0.04 1.99 2.07 1pdyA1 GLU 100 HG2 0.02 0.02 0.00 -0.04 2.34 2.33 1pdyA1 GLU 100 HG3 0.01 0.04 -0.10 -0.04 2.34 2.25 1pdyA1 ASN 101 H 0.00 0.01 -0.08 -0.55 8.53 7.92 1pdyA1 ASN 101 HA 0.01 0.33 0.72 -0.75 4.76 5.06 1pdyA1 ASN 101 HB2 0.00 0.01 0.20 -0.04 2.88 3.06 1pdyA1 ASN 101 HB3 0.01 0.12 -0.01 -0.04 2.79 2.87 1pdyA1 ASN 101 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 1pdyA1 ASN 101 HD22 0.00 0.13 0.03 -0.04 7.74 7.86 1pdyA1 LYS 102 H -0.01 0.32 -0.54 -0.55 8.42 7.64 1pdyA1 LYS 102 HA -0.01 0.04 0.23 -0.75 4.32 3.82 1pdyA1 LYS 102 HB2 -0.01 0.14 -0.18 -0.04 1.87 1.78 1pdyA1 LYS 102 HB3 -0.01 -0.12 -0.01 -0.04 1.79 1.61 1pdyA1 LYS 102 HG2 -0.01 0.02 -0.02 -0.04 1.46 1.41 1pdyA1 LYS 102 HG3 -0.01 0.13 -0.18 -0.04 1.46 1.36 1pdyA1 LYS 102 HD2 -0.01 0.03 -0.07 -0.04 1.69 1.60 1pdyA1 LYS 102 HD3 -0.01 -0.08 -0.02 -0.04 1.68 1.52 1pdyA1 LYS 102 HE2 -0.00 -0.11 -0.18 -0.04 2.99 2.66 1pdyA1 LYS 102 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 1pdyA1 SER 103 H -0.01 0.01 -0.36 -0.55 8.46 7.56 1pdyA1 SER 103 HA -0.01 0.20 0.43 -0.75 4.49 4.36 1pdyA1 SER 103 HB2 -0.01 0.08 0.06 -0.04 3.95 4.04 1pdyA1 SER 103 HB3 -0.01 0.06 0.02 -0.04 3.93 3.96 1pdyA1 SER 104 H -0.01 -0.04 -0.29 -0.55 8.46 7.58 1pdyA1 SER 104 HA -0.01 0.17 0.59 -0.75 4.49 4.49 1pdyA1 SER 104 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.93 1pdyA1 SER 104 HB3 -0.02 -0.04 0.12 -0.04 3.93 3.95 1pdyA1 LEU 105 H -0.02 -0.05 -0.09 -0.55 8.37 7.66 1pdyA1 LEU 105 HA -0.02 0.23 0.82 -0.75 4.35 4.63 1pdyA1 LEU 105 HB2 -0.02 -0.03 0.00 -0.04 1.64 1.55 1pdyA1 LEU 105 HB3 -0.02 -0.05 -0.00 -0.04 1.64 1.53 1pdyA1 LEU 105 HG -0.03 -0.02 -0.12 -0.04 1.64 1.44 1pdyA1 LEU 105 HD13 -0.03 0.01 -0.14 -0.04 0.93 0.73 1pdyA1 LEU 105 HD23 -0.02 0.05 -0.10 -0.04 0.89 0.78 1pdyA1 GLY 106 H -0.02 0.28 -0.02 -0.55 8.43 8.13 1pdyA1 GLY 106 HA2 -0.02 0.26 0.45 -0.51 4.01 4.20 1pdyA1 GLY 106 HA3 -0.03 0.02 0.83 -0.51 4.01 4.32 1pdyA1 ALA 107 H -0.02 0.74 0.18 -0.55 8.40 8.76 1pdyA1 ALA 107 HA -0.02 0.08 0.45 -0.75 4.34 4.10 1pdyA1 ALA 107 HB3 -0.01 0.02 -0.22 -0.04 1.41 1.15 1pdyA1 ASN 108 H -0.03 0.05 -0.13 -0.55 8.53 7.87 1pdyA1 ASN 108 HA -0.05 0.09 0.40 -0.75 4.76 4.45 1pdyA1 ASN 108 HB2 -0.07 -0.02 0.06 -0.04 2.88 2.81 1pdyA1 ASN 108 HB3 -0.05 0.07 0.06 -0.04 2.79 2.83 1pdyA1 ASN 108 HD21 -0.07 0.45 0.12 -0.04 7.03 7.49 1pdyA1 ASN 108 HD22 -0.08 -0.03 0.01 -0.04 7.74 7.60 1pdyA1 ALA 109 H -0.04 0.23 -0.46 -0.55 8.40 7.58 1pdyA1 ALA 109 HA -0.05 0.03 0.46 -0.75 4.34 4.02 1pdyA1 ALA 109 HB3 -0.03 0.04 0.06 -0.04 1.41 1.43 1pdyA1 ILE 110 H -0.03 0.55 -0.03 -0.55 8.25 8.20 1pdyA1 ILE 110 HA -0.01 0.01 0.30 -0.75 4.18 3.73 1pdyA1 ILE 110 HB -0.02 0.09 0.15 -0.04 1.89 2.07 1pdyA1 ILE 110 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.38 1pdyA1 ILE 110 HG13 -0.02 0.11 -0.02 -0.04 1.21 1.24 1pdyA1 ILE 110 HG23 -0.00 -0.00 -0.09 -0.04 0.93 0.80 1pdyA1 ILE 110 HD13 -0.02 -0.01 -0.11 -0.04 0.88 0.70 1pdyA1 LEU 111 H -0.04 0.68 -0.10 -0.55 8.37 8.37 1pdyA1 LEU 111 HA -0.05 0.02 0.37 -0.75 4.35 3.93 1pdyA1 LEU 111 HB2 -0.04 0.12 -0.01 -0.04 1.64 1.67 1pdyA1 LEU 111 HB3 -0.05 0.00 -0.02 -0.04 1.64 1.53 1pdyA1 LEU 111 HG -0.12 -0.05 -0.32 -0.04 1.64 1.11 1pdyA1 LEU 111 HD13 -0.06 -0.04 -0.38 -0.04 0.93 0.41 1pdyA1 LEU 111 HD23 -0.04 -0.02 -0.21 -0.04 0.89 0.57 1pdyA1 GLY 112 H -0.06 0.39 -0.39 -0.55 8.43 7.83 1pdyA1 GLY 112 HA2 -0.09 -0.02 0.18 -0.51 4.01 3.57 1pdyA1 GLY 112 HA3 -0.07 0.11 0.16 -0.51 4.01 3.70 1pdyA1 VAL 113 H -0.04 0.43 -0.27 -0.55 8.24 7.81 1pdyA1 VAL 113 HA -0.02 0.04 0.37 -0.75 4.13 3.76 1pdyA1 VAL 113 HB -0.00 0.12 0.08 -0.04 2.12 2.27 1pdyA1 VAL 113 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.83 1pdyA1 VAL 113 HG23 -0.01 0.06 -0.01 -0.04 0.95 0.95 1pdyA1 SER 114 H -0.04 0.57 -0.12 -0.55 8.46 8.33 1pdyA1 SER 114 HA -0.02 0.02 0.32 -0.75 4.49 4.05 1pdyA1 SER 114 HB2 -0.02 0.20 0.17 -0.04 3.95 4.25 1pdyA1 SER 114 HB3 -0.06 0.11 0.17 -0.04 3.93 4.10 1pdyA1 LEU 115 H -0.15 0.71 -0.22 -0.55 8.37 8.17 1pdyA1 LEU 115 HA -0.38 -0.01 0.42 -0.75 4.35 3.62 1pdyA1 LEU 115 HB2 -0.23 0.12 0.02 -0.04 1.64 1.51 1pdyA1 LEU 115 HB3 -0.54 -0.08 -0.03 -0.04 1.64 0.95 1pdyA1 LEU 115 HG -0.27 0.25 -0.08 -0.04 1.64 1.50 1pdyA1 LEU 115 HD13 -0.25 -0.04 -0.11 -0.04 0.93 0.49 1pdyA1 LEU 115 HD23 -1.08 -0.04 -0.10 -0.04 0.89 -0.37 1pdyA1 ALA 116 H -0.08 0.46 -0.26 -0.55 8.40 7.96 1pdyA1 ALA 116 HA 0.01 -0.00 0.24 -0.75 4.34 3.83 1pdyA1 ALA 116 HB3 0.00 0.06 0.03 -0.04 1.41 1.46 1pdyA1 ILE 117 H -0.03 0.74 -0.08 -0.55 8.25 8.33 1pdyA1 ILE 117 HA -0.06 0.01 0.35 -0.75 4.18 3.72 1pdyA1 ILE 117 HB -0.02 0.07 0.10 -0.04 1.89 2.00 1pdyA1 ILE 117 HG12 -0.02 -0.02 -0.05 -0.04 1.49 1.35 1pdyA1 ILE 117 HG13 -0.01 0.14 -0.02 -0.04 1.21 1.27 1pdyA1 ILE 117 HG23 -0.01 -0.03 -0.16 -0.04 0.93 0.68 1pdyA1 ILE 117 HD13 -0.00 -0.02 -0.16 -0.04 0.88 0.65 1pdyA1 CYS 118 H -0.02 0.41 -0.32 -0.55 8.50 8.03 1pdyA1 CYS 118 HA 0.12 0.05 0.31 -0.75 4.58 4.30 1pdyA1 CYS 118 HB2 0.08 0.04 0.12 -0.04 2.97 3.16 1pdyA1 CYS 118 HB3 0.15 0.10 0.11 -0.04 2.97 3.28 1pdyA1 LYS 119 H 0.02 0.51 -0.14 -0.55 8.42 8.24 1pdyA1 LYS 119 HA 0.03 -0.03 0.43 -0.75 4.32 4.01 1pdyA1 LYS 119 HB2 0.08 0.11 0.09 -0.04 1.87 2.11 1pdyA1 LYS 119 HB3 0.15 -0.03 0.04 -0.04 1.79 1.91 1pdyA1 LYS 119 HG2 0.22 -0.11 0.03 -0.04 1.46 1.56 1pdyA1 LYS 119 HG3 0.10 0.31 0.07 -0.04 1.46 1.90 1pdyA1 LYS 119 HD2 0.11 0.09 -0.07 -0.04 1.69 1.78 1pdyA1 LYS 119 HD3 0.15 -0.03 0.04 -0.04 1.68 1.79 1pdyA1 LYS 119 HE2 0.30 -0.11 0.02 -0.04 2.99 3.16 1pdyA1 LYS 119 HE3 0.08 -0.02 -0.04 -0.04 2.99 2.96 1pdyA1 ALA 120 H -0.29 0.58 -0.26 -0.55 8.40 7.87 1pdyA1 ALA 120 HA -2.07 0.02 0.34 -0.75 4.34 1.88 1pdyA1 ALA 120 HB3 -0.44 0.02 0.01 -0.04 1.41 0.96 1pdyA1 GLY 121 H -0.24 0.76 -0.06 -0.55 8.43 8.34 1pdyA1 GLY 121 HA2 -0.22 -0.11 0.10 -0.51 4.01 3.27 1pdyA1 GLY 121 HA3 -0.22 0.20 0.16 -0.51 4.01 3.64 1pdyA1 ALA 122 H -0.44 0.44 -0.33 -0.55 8.40 7.53 1pdyA1 ALA 122 HA -0.66 0.02 0.34 -0.75 4.34 3.28 1pdyA1 ALA 122 HB3 -0.16 0.06 -0.06 -0.04 1.41 1.22 1pdyA1 ALA 123 H -0.31 0.39 -0.21 -0.55 8.40 7.72 1pdyA1 ALA 123 HA -0.05 0.06 0.41 -0.75 4.34 4.01 1pdyA1 ALA 123 HB3 -0.05 0.02 0.06 -0.04 1.41 1.41 1pdyA1 GLU 124 H -0.25 0.58 -0.19 -0.55 8.60 8.19 1pdyA1 GLU 124 HA -0.06 -0.02 0.36 -0.75 4.29 3.82 1pdyA1 GLU 124 HB2 -0.16 0.01 0.04 -0.04 2.09 1.93 1pdyA1 GLU 124 HB3 -0.14 0.16 0.07 -0.04 1.99 2.04 1pdyA1 GLU 124 HG2 -0.06 -0.15 -0.02 -0.04 2.34 2.06 1pdyA1 GLU 124 HG3 -0.05 0.04 -0.07 -0.04 2.34 2.21 1pdyA1 LEU 125 H -0.17 0.37 -0.38 -0.55 8.37 7.64 1pdyA1 LEU 125 HA -0.05 0.09 0.65 -0.75 4.35 4.29 1pdyA1 LEU 125 HB2 -0.12 0.03 0.09 -0.04 1.64 1.59 1pdyA1 LEU 125 HB3 -0.03 -0.04 0.12 -0.04 1.64 1.64 1pdyA1 LEU 125 HG -0.11 0.04 -0.03 -0.04 1.64 1.50 1pdyA1 LEU 125 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1pdyA1 LEU 125 HD23 -0.02 -0.00 -0.03 -0.04 0.89 0.80 1pdyA1 GLY 126 H -0.07 0.30 -0.52 -0.55 8.43 7.60 1pdyA1 GLY 126 HA2 -0.03 0.01 0.31 -0.51 4.01 3.78 1pdyA1 GLY 126 HA3 -0.03 -0.00 0.37 -0.51 4.01 3.84 1pdyA1 ILE 127 H -0.09 0.36 -0.19 -0.55 8.25 7.78 1pdyA1 ILE 127 HA -0.07 0.20 0.84 -0.75 4.18 4.40 1pdyA1 ILE 127 HB -0.10 -0.06 0.05 -0.04 1.89 1.74 1pdyA1 ILE 127 HG12 -0.09 0.07 -0.03 -0.04 1.49 1.40 1pdyA1 ILE 127 HG13 -0.06 -0.05 -0.22 -0.04 1.21 0.84 1pdyA1 ILE 127 HG23 -0.03 0.05 -0.13 -0.04 0.93 0.78 1pdyA1 ILE 127 HD13 0.07 -0.01 -0.14 -0.04 0.88 0.76 1pdyA1 PRO 128 HA -0.13 0.11 0.51 -0.51 4.44 4.42 1pdyA1 PRO 128 HB2 -1.18 -0.18 0.03 -0.04 2.28 0.91 1pdyA1 PRO 128 HB3 -0.32 0.02 0.11 -0.04 2.02 1.79 1pdyA1 PRO 128 HG2 -0.20 0.10 0.06 -0.04 2.03 1.94 1pdyA1 PRO 128 HG3 -0.10 0.11 0.03 -0.04 2.03 2.03 1pdyA1 PRO 128 HD2 -0.25 0.07 0.19 -0.04 3.68 3.66 1pdyA1 PRO 128 HD3 -0.11 0.28 0.19 -0.04 3.65 3.96 1pdyA1 LEU 129 H -0.06 0.17 0.13 -0.55 8.37 8.06 1pdyA1 LEU 129 HA 0.01 0.15 0.32 -0.75 4.35 4.08 1pdyA1 LEU 129 HB2 0.04 0.09 0.12 -0.04 1.64 1.84 1pdyA1 LEU 129 HB3 0.03 -0.05 0.10 -0.04 1.64 1.68 1pdyA1 LEU 129 HG -0.04 -0.01 -0.24 -0.04 1.64 1.30 1pdyA1 LEU 129 HD13 0.20 0.00 -0.11 -0.04 0.93 0.97 1pdyA1 LEU 129 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.97 1pdyA1 TYR 130 H -0.04 0.09 -0.15 -0.55 8.29 7.65 1pdyA1 TYR 130 HA -0.09 0.17 0.42 -0.75 4.56 4.30 1pdyA1 TYR 130 HB2 -0.08 0.06 -0.03 -0.04 3.06 2.98 1pdyA1 TYR 130 HB3 -0.09 -0.06 0.13 -0.04 2.98 2.93 1pdyA1 TYR 130 HD2 -0.04 0.01 -0.13 -0.04 7.15 6.95 1pdyA1 TYR 130 HE2 -0.02 0.07 -0.03 -0.04 6.85 6.83 1pdyA1 ARG 131 H -0.80 0.06 -0.30 -0.55 8.46 6.87 1pdyA1 ARG 131 HA 0.01 0.12 0.27 -0.75 4.34 3.99 1pdyA1 ARG 131 HB2 -0.35 -0.02 0.06 -0.04 1.90 1.55 1pdyA1 ARG 131 HB3 -0.30 0.11 0.08 -0.04 1.80 1.66 1pdyA1 ARG 131 HG2 -0.07 0.02 0.01 -0.04 1.67 1.59 1pdyA1 ARG 131 HG3 -0.05 0.02 -0.15 -0.04 1.67 1.45 1pdyA1 ARG 131 HD2 0.01 0.05 -0.01 -0.04 3.22 3.22 1pdyA1 ARG 131 HD3 0.01 -0.07 0.09 -0.04 3.22 3.21 1pdyA1 HIS 132 H -0.03 0.41 -0.34 -0.55 8.41 7.91 1pdyA1 HIS 132 HA -0.05 0.06 0.27 -0.75 4.63 4.16 1pdyA1 HIS 132 HB2 -0.08 0.07 -0.03 -0.04 3.26 3.18 1pdyA1 HIS 132 HB3 -0.05 0.06 0.07 -0.04 3.20 3.23 1pdyA1 HIS 132 HD2 -0.01 0.00 -0.08 -0.04 6.97 6.84 1pdyA1 HIS 132 HE1 -0.03 0.04 -0.06 -0.04 7.75 7.65 1pdyA1 ILE 133 H -0.01 0.53 -0.15 -0.55 8.25 8.07 1pdyA1 ILE 133 HA -0.14 -0.04 0.43 -0.75 4.18 3.67 1pdyA1 ILE 133 HB -0.05 0.13 0.12 -0.04 1.89 2.05 1pdyA1 ILE 133 HG12 -0.01 -0.09 -0.05 -0.04 1.49 1.31 1pdyA1 ILE 133 HG13 -0.00 0.08 -0.03 -0.04 1.21 1.21 1pdyA1 ILE 133 HG23 -0.06 -0.01 -0.16 -0.04 0.93 0.66 1pdyA1 ILE 133 HD13 -0.27 -0.05 -0.24 -0.04 0.88 0.28 1pdyA1 ALA 134 H 0.01 0.49 -0.21 -0.55 8.40 8.15 1pdyA1 ALA 134 HA 0.17 0.27 0.39 -0.75 4.34 4.42 1pdyA1 ALA 134 HB3 0.09 0.04 0.05 -0.04 1.41 1.54 1pdyA1 ASN 135 H -0.00 0.54 -0.08 -0.55 8.53 8.44 1pdyA1 ASN 135 HA 0.00 0.10 0.32 -0.75 4.76 4.43 1pdyA1 ASN 135 HB2 -0.03 0.05 0.08 -0.04 2.88 2.94 1pdyA1 ASN 135 HB3 -0.01 -0.07 0.03 -0.04 2.79 2.70 1pdyA1 ASN 135 HD21 0.01 -0.04 -0.06 -0.04 7.03 6.90 1pdyA1 ASN 135 HD22 0.04 -0.06 -0.05 -0.04 7.74 7.63 1pdyA1 LEU 136 H -0.13 0.39 -0.33 -0.55 8.37 7.76 1pdyA1 LEU 136 HA -0.09 -0.00 0.47 -0.75 4.35 3.97 1pdyA1 LEU 136 HB2 -0.13 0.14 0.15 -0.04 1.64 1.75 1pdyA1 LEU 136 HB3 -0.09 -0.14 0.00 -0.04 1.64 1.37 1pdyA1 LEU 136 HG -0.59 0.29 0.04 -0.04 1.64 1.33 1pdyA1 LEU 136 HD13 -0.24 -0.06 -0.08 -0.04 0.93 0.51 1pdyA1 LEU 136 HD23 -0.11 -0.03 0.03 -0.04 0.89 0.73 1pdyA1 ALA 137 H 0.00 0.54 -0.22 -0.55 8.40 8.17 1pdyA1 ALA 137 HA -0.04 0.04 0.71 -0.75 4.34 4.30 1pdyA1 ALA 137 HB3 0.15 -0.01 0.09 -0.04 1.41 1.60 1pdyA1 ASN 138 H -0.06 0.22 -0.57 -0.55 8.53 7.56 1pdyA1 ASN 138 HA -0.07 0.06 0.26 -0.75 4.76 4.26 1pdyA1 ASN 138 HB2 -0.21 0.21 0.01 -0.04 2.88 2.86 1pdyA1 ASN 138 HB3 -0.12 -0.09 0.18 -0.04 2.79 2.72 1pdyA1 ASN 138 HD21 -0.06 -0.07 -0.09 -0.04 7.03 6.76 1pdyA1 ASN 138 HD22 -0.10 0.06 -0.28 -0.04 7.74 7.37 1pdyA1 TYR 139 H 0.03 0.61 -0.10 -0.55 8.29 8.28 1pdyA1 TYR 139 HA 0.01 0.03 0.62 -0.75 4.56 4.47 1pdyA1 TYR 139 HB2 -0.00 -0.03 0.11 -0.04 3.06 3.10 1pdyA1 TYR 139 HB3 0.01 0.14 0.01 -0.04 2.98 3.10 1pdyA1 TYR 139 HD2 0.00 -0.05 0.03 -0.04 7.15 7.09 1pdyA1 TYR 139 HE2 0.06 -0.11 -0.02 -0.04 6.85 6.74 1pdyA1 ASP 140 H 0.14 0.08 0.19 -0.55 8.40 8.27 1pdyA1 ASP 140 HA 0.06 0.14 0.69 -0.75 4.63 4.77 1pdyA1 ASP 140 HB2 0.06 -0.02 0.12 -0.04 2.71 2.82 1pdyA1 ASP 140 HB3 0.04 -0.03 0.03 -0.04 2.70 2.70 1pdyA1 GLU 141 H 0.11 0.06 0.11 -0.55 8.60 8.34 1pdyA1 GLU 141 HA 0.05 0.19 0.90 -0.75 4.29 4.67 1pdyA1 GLU 141 HB2 0.05 -0.07 0.03 -0.04 2.09 2.05 1pdyA1 GLU 141 HB3 0.02 0.11 -0.06 -0.04 1.99 2.02 1pdyA1 GLU 141 HG2 0.04 0.04 0.08 -0.04 2.34 2.46 1pdyA1 GLU 141 HG3 0.03 -0.04 -0.04 -0.04 2.34 2.24 1pdyA1 VAL 142 H 0.02 0.19 0.17 -0.55 8.24 8.07 1pdyA1 VAL 142 HA -0.08 0.28 0.88 -0.75 4.13 4.46 1pdyA1 VAL 142 HB -0.06 0.07 -0.08 -0.04 2.12 2.00 1pdyA1 VAL 142 HG13 0.10 -0.00 -0.31 -0.04 0.97 0.71 1pdyA1 VAL 142 HG23 -0.02 -0.04 -0.14 -0.04 0.95 0.72 1pdyA1 ILE 143 H -0.10 0.33 0.19 -0.55 8.25 8.12 1pdyA1 ILE 143 HA -0.03 0.14 0.91 -0.75 4.18 4.45 1pdyA1 ILE 143 HB -0.04 0.06 -0.33 -0.04 1.89 1.54 1pdyA1 ILE 143 HG12 -0.04 0.00 -0.29 -0.04 1.49 1.12 1pdyA1 ILE 143 HG13 -0.00 0.03 -0.21 -0.04 1.21 0.99 1pdyA1 ILE 143 HG23 -0.08 -0.02 -0.20 -0.04 0.93 0.59 1pdyA1 ILE 143 HD13 -0.03 0.02 -0.31 -0.04 0.88 0.52 1pdyA1 LEU 144 H 0.03 0.80 0.30 -0.55 8.37 8.96 1pdyA1 LEU 144 HA -0.06 0.03 0.60 -0.75 4.35 4.17 1pdyA1 LEU 144 HB2 0.28 -0.02 0.10 -0.04 1.64 1.96 1pdyA1 LEU 144 HB3 0.13 -0.03 0.04 -0.04 1.64 1.73 1pdyA1 LEU 144 HG -0.02 0.08 -0.01 -0.04 1.64 1.64 1pdyA1 LEU 144 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.84 1pdyA1 LEU 144 HD23 -0.21 0.00 -0.09 -0.04 0.89 0.56 1pdyA1 PRO 145 HA -0.00 0.20 0.39 -0.51 4.44 4.51 1pdyA1 PRO 145 HB2 0.05 0.00 -0.38 -0.04 2.28 1.91 1pdyA1 PRO 145 HB3 -0.01 -0.02 -0.26 -0.04 2.02 1.69 1pdyA1 PRO 145 HG2 0.20 0.01 -0.17 -0.04 2.03 2.03 1pdyA1 PRO 145 HG3 -0.02 -0.03 -0.12 -0.04 2.03 1.81 1pdyA1 PRO 145 HD2 -0.11 0.02 0.15 -0.04 3.68 3.70 1pdyA1 PRO 145 HD3 -0.08 0.21 0.12 -0.04 3.65 3.86 1pdyA1 VAL 146 H -0.03 0.85 0.23 -0.55 8.24 8.73 1pdyA1 VAL 146 HA 0.20 0.10 0.60 -0.75 4.13 4.28 1pdyA1 VAL 146 HB -0.24 0.04 0.13 -0.04 2.12 2.01 1pdyA1 VAL 146 HG13 -0.23 0.01 -0.29 -0.04 0.97 0.42 1pdyA1 VAL 146 HG23 -0.42 0.05 -0.05 -0.04 0.95 0.49 1pdyA1 PRO 147 HA -0.11 0.11 0.65 -0.51 4.44 4.58 1pdyA1 PRO 147 HB2 -1.54 0.02 -0.06 -0.04 2.28 0.65 1pdyA1 PRO 147 HB3 -0.16 -0.02 0.01 -0.04 2.02 1.81 1pdyA1 PRO 147 HG2 -0.68 0.03 0.15 -0.04 2.03 1.50 1pdyA1 PRO 147 HG3 -0.57 0.01 -0.02 -0.04 2.03 1.41 1pdyA1 PRO 147 HD2 -0.06 0.08 0.23 -0.04 3.68 3.90 1pdyA1 PRO 147 HD3 -0.10 0.23 0.14 -0.04 3.65 3.88 1pdyA1 ALA 148 H -0.19 0.56 0.27 -0.55 8.40 8.51 1pdyA1 ALA 148 HA -0.22 0.26 0.73 -0.75 4.34 4.36 1pdyA1 ALA 148 HB3 -0.11 -0.04 -0.05 -0.04 1.41 1.17 1pdyA1 PHE 149 H -0.21 0.62 0.07 -0.55 8.34 8.28 1pdyA1 PHE 149 HA -0.01 0.16 0.44 -0.75 4.62 4.45 1pdyA1 PHE 149 HB2 -0.06 -0.05 0.13 -0.04 3.15 3.14 1pdyA1 PHE 149 HB3 -0.07 0.06 -0.06 -0.04 3.06 2.95 1pdyA1 PHE 149 HD2 -0.21 0.11 -0.01 -0.04 7.28 7.13 1pdyA1 PHE 149 HE2 -0.81 0.03 -0.01 -0.04 7.38 6.55 1pdyA1 PHE 149 HZ -0.51 -0.03 -0.07 -0.04 7.32 6.67 1pdyA1 ASN 150 H 0.15 0.13 -0.17 -0.55 8.53 8.09 1pdyA1 ASN 150 HA 0.08 0.09 0.43 -0.75 4.76 4.61 1pdyA1 ASN 150 HB2 0.08 -0.02 -0.01 -0.04 2.88 2.88 1pdyA1 ASN 150 HB3 0.10 -0.06 0.07 -0.04 2.79 2.86 1pdyA1 ASN 150 HD21 0.05 0.06 -0.10 -0.04 7.03 7.00 1pdyA1 ASN 150 HD22 0.04 -0.05 -0.08 -0.04 7.74 7.61 1pdyA1 VAL 151 H 0.11 0.54 0.43 -0.55 8.24 8.78 1pdyA1 VAL 151 HA 0.11 0.21 1.01 -0.75 4.13 4.71 1pdyA1 VAL 151 HB 0.15 -0.01 0.01 -0.04 2.12 2.22 1pdyA1 VAL 151 HG13 0.17 0.01 -0.21 -0.04 0.97 0.91 1pdyA1 VAL 151 HG23 0.11 0.01 -0.06 -0.04 0.95 0.96 1pdyA1 ILE 152 H 0.14 0.30 0.33 -0.55 8.25 8.47 1pdyA1 ILE 152 HA 0.09 0.33 0.83 -0.75 4.18 4.67 1pdyA1 ILE 152 HB -0.00 -0.10 0.01 -0.04 1.89 1.75 1pdyA1 ILE 152 HG12 0.02 0.08 -0.01 -0.04 1.49 1.54 1pdyA1 ILE 152 HG13 0.06 -0.06 -0.50 -0.04 1.21 0.67 1pdyA1 ILE 152 HG23 -0.14 0.00 -0.13 -0.04 0.93 0.62 1pdyA1 ILE 152 HD13 -0.14 -0.01 -0.07 -0.04 0.88 0.62 1pdyA1 ASN 153 H 0.06 0.54 0.30 -0.55 8.53 8.89 1pdyA1 ASN 153 HA 0.15 0.21 1.04 -0.75 4.76 5.42 1pdyA1 ASN 153 HB2 0.07 0.06 -0.09 -0.04 2.88 2.89 1pdyA1 ASN 153 HB3 0.10 0.05 0.04 -0.04 2.79 2.94 1pdyA1 ASN 153 HD21 0.04 -0.19 -0.32 -0.04 7.03 6.51 1pdyA1 ASN 153 HD22 0.04 0.37 -0.47 -0.04 7.74 7.64 1pdyA1 GLY 154 H 0.12 0.49 0.24 -0.55 8.43 8.73 1pdyA1 GLY 154 HA2 0.09 0.13 0.36 -0.51 4.01 4.07 1pdyA1 GLY 154 HA3 0.14 0.01 0.19 -0.51 4.01 3.84 1pdyA1 GLY 155 H 0.09 0.64 -0.07 -0.55 8.43 8.55 1pdyA1 GLY 155 HA2 0.11 0.12 0.31 -0.51 4.01 4.04 1pdyA1 GLY 155 HA3 0.19 -0.13 0.39 -0.51 4.01 3.95 1pdyA1 SER 156 H 0.21 0.06 0.19 -0.55 8.46 8.37 1pdyA1 SER 156 HA 0.04 0.18 0.43 -0.75 4.49 4.38 1pdyA1 SER 156 HB2 -0.09 -0.07 0.09 -0.04 3.95 3.83 1pdyA1 SER 156 HB3 -0.06 0.01 0.11 -0.04 3.93 3.95 1pdyA1 HIS 157 H 0.34 0.14 -0.23 -0.55 8.41 8.12 1pdyA1 HIS 157 HA 0.03 0.00 0.34 -0.75 4.63 4.25 1pdyA1 HIS 157 HB2 0.05 0.33 0.12 -0.04 3.26 3.72 1pdyA1 HIS 157 HB3 0.03 -0.13 0.14 -0.04 3.20 3.21 1pdyA1 HIS 157 HD2 0.05 -0.01 0.15 -0.04 6.97 7.12 1pdyA1 HIS 157 HE1 0.02 -0.05 -0.02 -0.04 7.75 7.65 1pdyA1 ALA 158 H 0.07 0.53 -0.75 -0.55 8.40 7.70 1pdyA1 ALA 158 HA 0.04 -0.02 0.30 -0.75 4.34 3.91 1pdyA1 ALA 158 HB3 0.06 0.00 -0.21 -0.04 1.41 1.22 1pdyA1 GLY 159 H 0.02 0.05 -0.02 -0.55 8.43 7.94 1pdyA1 GLY 159 HA2 0.03 0.19 0.72 -0.51 4.01 4.44 1pdyA1 GLY 159 HA3 0.02 -0.11 0.40 -0.51 4.01 3.81 1pdyA1 ASN 160 H 0.01 0.01 0.10 -0.55 8.53 8.11 1pdyA1 ASN 160 HA 0.01 -0.04 0.31 -0.75 4.76 4.28 1pdyA1 ASN 160 HB2 0.01 0.17 0.18 -0.04 2.88 3.19 1pdyA1 ASN 160 HB3 -0.02 -0.08 0.31 -0.04 2.79 2.96 1pdyA1 ASN 160 HD21 -0.03 0.17 -0.32 -0.04 7.03 6.81 1pdyA1 ASN 160 HD22 -0.00 0.04 -0.15 -0.04 7.74 7.58 1pdyA1 LYS 161 H 0.00 0.43 0.19 -0.55 8.42 8.49 1pdyA1 LYS 161 HA 0.01 0.21 0.81 -0.75 4.32 4.60 1pdyA1 LYS 161 HB2 0.01 0.05 0.25 -0.04 1.87 2.14 1pdyA1 LYS 161 HB3 0.00 -0.04 0.21 -0.04 1.79 1.92 1pdyA1 LYS 161 HG2 0.01 0.08 -0.17 -0.04 1.46 1.33 1pdyA1 LYS 161 HG3 0.01 -0.08 -0.20 -0.04 1.46 1.15 1pdyA1 LYS 161 HD2 0.01 -0.11 0.01 -0.04 1.69 1.57 1pdyA1 LYS 161 HD3 0.01 -0.01 0.03 -0.04 1.68 1.67 1pdyA1 LYS 161 HE2 0.01 0.04 -0.05 -0.04 2.99 2.94 1pdyA1 LYS 161 HE3 0.02 -0.00 -0.07 -0.04 2.99 2.90 1pdyA1 LEU 162 H 0.01 0.12 -0.01 -0.55 8.37 7.94 1pdyA1 LEU 162 HA 0.03 -0.13 0.35 -0.75 4.35 3.85 1pdyA1 LEU 162 HB2 0.05 0.11 0.12 -0.04 1.64 1.88 1pdyA1 LEU 162 HB3 0.14 0.07 -0.16 -0.04 1.64 1.66 1pdyA1 LEU 162 HG -0.05 0.03 -0.08 -0.04 1.64 1.50 1pdyA1 LEU 162 HD13 -0.08 0.07 -0.13 -0.04 0.93 0.75 1pdyA1 LEU 162 HD23 -0.09 -0.05 -0.35 -0.04 0.89 0.36 1pdyA1 ALA 163 H 0.02 -0.04 0.24 -0.55 8.40 8.07 1pdyA1 ALA 163 HA -0.11 0.15 0.57 -0.75 4.34 4.19 1pdyA1 ALA 163 HB3 -0.37 0.07 0.20 -0.04 1.41 1.26 1pdyA1 MET 164 H 0.10 -0.06 0.05 -0.55 8.47 8.01 1pdyA1 MET 164 HA 0.14 0.10 0.41 -0.75 4.52 4.42 1pdyA1 MET 164 HB2 0.00 0.02 -0.12 -0.04 2.15 2.01 1pdyA1 MET 164 HB3 -0.28 0.01 -0.08 -0.04 2.03 1.65 1pdyA1 MET 164 HG2 0.24 -0.13 0.10 -0.04 2.63 2.80 1pdyA1 MET 164 HG3 0.14 0.05 -0.02 -0.04 2.56 2.69 1pdyA1 MET 164 HE3 0.45 0.01 -0.03 -0.04 2.10 2.48 1pdyA1 GLN 165 H 0.03 0.24 0.20 -0.55 8.47 8.40 1pdyA1 GLN 165 HA 0.07 0.11 0.02 -0.75 4.36 3.81 1pdyA1 GLN 165 HB2 0.03 -0.01 0.03 -0.04 2.15 2.16 1pdyA1 GLN 165 HB3 -0.08 0.05 0.02 -0.04 2.02 1.97 1pdyA1 GLN 165 HG2 -0.31 -0.00 -0.40 -0.04 2.40 1.65 1pdyA1 GLN 165 HG3 -0.57 0.05 0.01 -0.04 2.39 1.84 1pdyA1 GLN 165 HE21 -0.25 -0.05 -0.07 -0.04 6.97 6.56 1pdyA1 GLN 165 HE22 -0.34 0.01 -0.12 -0.04 7.69 7.20 1pdyA1 GLU 166 H -0.20 0.39 0.11 -0.55 8.60 8.36 1pdyA1 GLU 166 HA 0.02 0.37 1.09 -0.75 4.29 5.02 1pdyA1 GLU 166 HB2 -0.12 -0.15 -0.05 -0.04 2.09 1.72 1pdyA1 GLU 166 HB3 -0.05 0.03 -0.17 -0.04 1.99 1.76 1pdyA1 GLU 166 HG2 -0.04 0.09 -0.11 -0.04 2.34 2.24 1pdyA1 GLU 166 HG3 -0.15 -0.06 -0.33 -0.04 2.34 1.76 1pdyA1 PHE 167 H 0.14 0.48 0.24 -0.55 8.34 8.65 1pdyA1 PHE 167 HA -0.05 0.21 0.89 -0.75 4.62 4.92 1pdyA1 PHE 167 HB2 -0.03 0.01 0.11 -0.04 3.15 3.20 1pdyA1 PHE 167 HB3 -0.06 0.05 -0.03 -0.04 3.06 2.97 1pdyA1 PHE 167 HD2 -0.10 0.10 -0.31 -0.04 7.28 6.93 1pdyA1 PHE 167 HE2 -0.14 0.08 -0.22 -0.04 7.38 7.06 1pdyA1 PHE 167 HZ -0.07 -0.17 -0.06 -0.04 7.32 6.98 1pdyA1 MET 168 H 0.01 0.71 0.23 -0.55 8.47 8.88 1pdyA1 MET 168 HA 0.08 0.29 1.11 -0.75 4.52 5.24 1pdyA1 MET 168 HB2 -0.02 -0.09 -0.28 -0.04 2.15 1.72 1pdyA1 MET 168 HB3 0.01 0.09 -0.49 -0.04 2.03 1.60 1pdyA1 MET 168 HG2 0.01 -0.02 -0.47 -0.04 2.63 2.11 1pdyA1 MET 168 HG3 -0.03 -0.16 -0.63 -0.04 2.56 1.71 1pdyA1 MET 168 HE3 -0.07 -0.03 -0.45 -0.04 2.10 1.51 1pdyA1 ILE 169 H 0.10 0.56 0.25 -0.55 8.25 8.61 1pdyA1 ILE 169 HA 0.03 0.29 1.05 -0.75 4.18 4.80 1pdyA1 ILE 169 HB 0.07 0.03 -0.02 -0.04 1.89 1.93 1pdyA1 ILE 169 HG12 0.17 0.04 0.06 -0.04 1.49 1.72 1pdyA1 ILE 169 HG13 0.31 -0.07 0.10 -0.04 1.21 1.51 1pdyA1 ILE 169 HG23 0.07 -0.01 -0.18 -0.04 0.93 0.78 1pdyA1 ILE 169 HD13 0.07 0.01 -0.04 -0.04 0.88 0.88 1pdyA1 LEU 170 H -0.04 0.80 0.25 -0.55 8.37 8.84 1pdyA1 LEU 170 HA -0.18 0.46 0.99 -0.75 4.35 4.87 1pdyA1 LEU 170 HB2 -0.21 -0.04 0.02 -0.04 1.64 1.37 1pdyA1 LEU 170 HB3 -0.39 0.03 -0.08 -0.04 1.64 1.16 1pdyA1 LEU 170 HG -0.24 0.06 -0.22 -0.04 1.64 1.20 1pdyA1 LEU 170 HD13 -0.10 -0.05 -0.50 -0.04 0.93 0.25 1pdyA1 LEU 170 HD23 -0.51 0.01 -0.21 -0.04 0.89 0.14 1pdyA1 PRO 171 HA -0.04 0.15 0.62 -0.51 4.44 4.66 1pdyA1 PRO 171 HB2 -0.04 -0.03 0.27 -0.04 2.28 2.43 1pdyA1 PRO 171 HB3 -0.10 0.01 0.17 -0.04 2.02 2.06 1pdyA1 PRO 171 HG2 0.11 0.10 0.15 -0.04 2.03 2.35 1pdyA1 PRO 171 HG3 0.07 -0.01 -0.02 -0.04 2.03 2.03 1pdyA1 PRO 171 HD2 -0.19 0.16 0.23 -0.04 3.68 3.83 1pdyA1 PRO 171 HD3 -0.09 0.27 0.10 -0.04 3.65 3.89 1pdyA1 THR 172 H -0.09 0.47 -0.19 -0.55 8.28 7.92 1pdyA1 THR 172 HA -0.06 0.04 0.19 -0.75 4.39 3.81 1pdyA1 THR 172 HB 0.02 0.01 -0.13 -0.04 4.32 4.18 1pdyA1 THR 172 HG23 -0.39 0.01 -0.06 -0.04 1.22 0.73 1pdyA1 GLY 173 H 0.02 0.63 -0.15 -0.55 8.43 8.38 1pdyA1 GLY 173 HA2 0.06 0.07 0.54 -0.51 4.01 4.17 1pdyA1 GLY 173 HA3 0.04 -0.06 0.41 -0.51 4.01 3.89 1pdyA1 ALA 174 H 0.13 0.49 -0.37 -0.55 8.40 8.10 1pdyA1 ALA 174 HA -0.06 0.01 0.54 -0.75 4.34 4.08 1pdyA1 ALA 174 HB3 -0.19 -0.04 0.03 -0.04 1.41 1.17 1pdyA1 THR 175 H -0.10 -0.02 0.20 -0.55 8.28 7.81 1pdyA1 THR 175 HA 0.13 0.26 0.72 -0.75 4.39 4.75 1pdyA1 THR 175 HB -0.03 -0.10 0.10 -0.04 4.32 4.24 1pdyA1 THR 175 HG23 0.04 0.01 0.05 -0.04 1.22 1.28 1pdyA1 SER 176 H -0.37 0.01 0.14 -0.55 8.46 7.69 1pdyA1 SER 176 HA -0.23 0.32 0.75 -0.75 4.49 4.57 1pdyA1 SER 176 HB2 -0.09 -0.10 0.15 -0.04 3.95 3.87 1pdyA1 SER 176 HB3 -0.06 0.25 -0.06 -0.04 3.93 4.02 1pdyA1 PHE 177 H -0.05 0.27 0.12 -0.55 8.34 8.13 1pdyA1 PHE 177 HA -0.43 0.19 0.46 -0.75 4.62 4.09 1pdyA1 PHE 177 HB2 -0.01 0.08 0.07 -0.04 3.15 3.25 1pdyA1 PHE 177 HB3 -0.07 -0.00 0.05 -0.04 3.06 2.99 1pdyA1 PHE 177 HD2 0.08 0.10 -0.14 -0.04 7.28 7.29 1pdyA1 PHE 177 HE2 0.10 0.06 -0.07 -0.04 7.38 7.43 1pdyA1 PHE 177 HZ 0.32 -0.06 -0.04 -0.04 7.32 7.50 1pdyA1 THR 178 H -0.02 0.14 -0.05 -0.55 8.28 7.80 1pdyA1 THR 178 HA -0.01 0.10 0.37 -0.75 4.39 4.10 1pdyA1 THR 178 HB -0.05 -0.05 0.10 -0.04 4.32 4.28 1pdyA1 THR 178 HG23 -0.03 0.02 -0.10 -0.04 1.22 1.08 1pdyA1 GLU 179 H -0.20 0.04 -0.29 -0.55 8.60 7.61 1pdyA1 GLU 179 HA -0.14 0.08 0.35 -0.75 4.29 3.83 1pdyA1 GLU 179 HB2 -0.13 0.04 0.13 -0.04 2.09 2.09 1pdyA1 GLU 179 HB3 -0.25 -0.10 0.18 -0.04 1.99 1.78 1pdyA1 GLU 179 HG2 -0.20 0.05 -0.07 -0.04 2.34 2.09 1pdyA1 GLU 179 HG3 -0.13 0.03 0.10 -0.04 2.34 2.29 1pdyA1 ALA 180 H -0.47 0.36 -0.29 -0.55 8.40 7.46 1pdyA1 ALA 180 HA -0.25 0.03 0.49 -0.75 4.34 3.85 1pdyA1 ALA 180 HB3 -0.52 0.05 0.17 -0.04 1.41 1.07 1pdyA1 MET 181 H -0.35 0.57 -0.11 -0.55 8.47 8.03 1pdyA1 MET 181 HA -0.14 0.01 0.48 -0.75 4.52 4.12 1pdyA1 MET 181 HB2 -0.11 0.14 0.18 -0.04 2.15 2.32 1pdyA1 MET 181 HB3 -0.09 -0.05 0.00 -0.04 2.03 1.85 1pdyA1 MET 181 HG2 -0.39 0.13 0.00 -0.04 2.63 2.33 1pdyA1 MET 181 HG3 0.11 -0.04 -0.04 -0.04 2.56 2.56 1pdyA1 MET 181 HE3 -0.10 -0.01 -0.03 -0.04 2.10 1.92 1pdyA1 ARG 182 H -0.14 0.51 -0.06 -0.55 8.46 8.21 1pdyA1 ARG 182 HA -0.05 -0.00 0.42 -0.75 4.34 3.95 1pdyA1 ARG 182 HB2 -0.04 -0.04 0.08 -0.04 1.90 1.87 1pdyA1 ARG 182 HB3 -0.10 0.05 0.22 -0.04 1.80 1.92 1pdyA1 ARG 182 HG2 -0.02 -0.01 -0.00 -0.04 1.67 1.59 1pdyA1 ARG 182 HG3 -0.01 0.05 -0.53 -0.04 1.67 1.14 1pdyA1 ARG 182 HD2 0.10 0.01 -0.05 -0.04 3.22 3.24 1pdyA1 ARG 182 HD3 0.02 -0.04 0.01 -0.04 3.22 3.17 1pdyA1 MET 183 H -0.22 0.68 -0.03 -0.55 8.47 8.36 1pdyA1 MET 183 HA -0.27 0.04 0.38 -0.75 4.52 3.92 1pdyA1 MET 183 HB2 -0.29 0.06 0.19 -0.04 2.15 2.07 1pdyA1 MET 183 HB3 -0.41 -0.04 -0.03 -0.04 2.03 1.50 1pdyA1 MET 183 HG2 -2.24 0.01 -0.02 -0.04 2.63 0.34 1pdyA1 MET 183 HG3 -0.59 0.01 0.06 -0.04 2.56 2.00 1pdyA1 MET 183 HE3 -0.20 -0.02 -0.15 -0.04 2.10 1.69 1pdyA1 GLY 184 H -0.12 0.68 -0.07 -0.55 8.43 8.38 1pdyA1 GLY 184 HA2 -0.15 -0.03 0.31 -0.51 4.01 3.63 1pdyA1 GLY 184 HA3 -0.61 0.08 0.35 -0.51 4.01 3.31 1pdyA1 THR 185 H -0.27 0.67 -0.10 -0.55 8.28 8.03 1pdyA1 THR 185 HA -0.34 0.03 0.56 -0.75 4.39 3.89 1pdyA1 THR 185 HB -0.04 -0.05 0.07 -0.04 4.32 4.26 1pdyA1 THR 185 HG23 -0.26 0.04 0.09 -0.04 1.22 1.05 1pdyA1 GLU 186 H 0.00 0.62 -0.02 -0.55 8.60 8.66 1pdyA1 GLU 186 HA 0.12 -0.03 0.39 -0.75 4.29 4.02 1pdyA1 GLU 186 HB2 0.23 0.12 0.18 -0.04 2.09 2.57 1pdyA1 GLU 186 HB3 0.23 -0.02 0.05 -0.04 1.99 2.20 1pdyA1 GLU 186 HG2 0.08 -0.10 0.07 -0.04 2.34 2.35 1pdyA1 GLU 186 HG3 0.08 0.29 0.18 -0.04 2.34 2.84 1pdyA1 VAL 187 H 0.08 0.61 -0.19 -0.55 8.24 8.19 1pdyA1 VAL 187 HA 0.20 0.06 0.39 -0.75 4.13 4.03 1pdyA1 VAL 187 HB 0.05 0.13 0.06 -0.04 2.12 2.32 1pdyA1 VAL 187 HG13 0.08 -0.03 -0.23 -0.04 0.97 0.75 1pdyA1 VAL 187 HG23 0.17 0.03 -0.06 -0.04 0.95 1.05 1pdyA1 TYR 188 H 0.03 0.49 -0.17 -0.55 8.29 8.09 1pdyA1 TYR 188 HA 0.01 -0.03 0.37 -0.75 4.56 4.16 1pdyA1 TYR 188 HB2 -0.30 0.09 0.22 -0.04 3.06 3.03 1pdyA1 TYR 188 HB3 -0.42 0.14 0.28 -0.04 2.98 2.94 1pdyA1 TYR 188 HD2 -0.41 -0.01 -0.02 -0.04 7.15 6.68 1pdyA1 TYR 188 HE2 -0.29 0.01 0.03 -0.04 6.85 6.56 1pdyA1 HIS 189 H 0.01 0.73 -0.06 -0.55 8.41 8.54 1pdyA1 HIS 189 HA -0.01 0.00 0.48 -0.75 4.63 4.35 1pdyA1 HIS 189 HB2 -0.06 0.13 0.12 -0.04 3.26 3.40 1pdyA1 HIS 189 HB3 -0.07 -0.06 0.04 -0.04 3.20 3.07 1pdyA1 HIS 189 HD2 0.01 0.01 -0.15 -0.04 6.97 6.79 1pdyA1 HIS 189 HE1 0.12 -0.03 0.01 -0.04 7.75 7.80 1pdyA1 HIS 190 H 0.11 0.53 -0.22 -0.55 8.41 8.29 1pdyA1 HIS 190 HA 0.01 0.01 0.54 -0.75 4.63 4.44 1pdyA1 HIS 190 HB2 0.04 0.14 0.25 -0.04 3.26 3.64 1pdyA1 HIS 190 HB3 0.01 -0.07 0.07 -0.04 3.20 3.16 1pdyA1 HIS 190 HD2 0.05 0.01 -0.15 -0.04 6.97 6.83 1pdyA1 HIS 190 HE1 -0.01 -0.03 -0.05 -0.04 7.75 7.62 1pdyA1 LEU 191 H 0.04 0.74 -0.11 -0.55 8.37 8.50 1pdyA1 LEU 191 HA -0.03 -0.02 0.39 -0.75 4.35 3.93 1pdyA1 LEU 191 HB2 0.03 -0.00 0.07 -0.04 1.64 1.70 1pdyA1 LEU 191 HB3 -0.02 0.22 0.20 -0.04 1.64 2.00 1pdyA1 LEU 191 HG -0.16 -0.03 -0.18 -0.04 1.64 1.24 1pdyA1 LEU 191 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 1pdyA1 LEU 191 HD23 0.16 0.00 -0.06 -0.04 0.89 0.96 1pdyA1 LYS 192 H -0.19 0.50 -0.15 -0.55 8.42 8.01 1pdyA1 LYS 192 HA -0.85 0.03 0.46 -0.75 4.32 3.20 1pdyA1 LYS 192 HB2 -0.26 0.09 0.14 -0.04 1.87 1.80 1pdyA1 LYS 192 HB3 -0.09 0.13 0.16 -0.04 1.79 1.95 1pdyA1 LYS 192 HG2 -0.19 -0.10 -0.10 -0.04 1.46 1.03 1pdyA1 LYS 192 HG3 -0.25 0.05 0.05 -0.04 1.46 1.27 1pdyA1 LYS 192 HD2 0.03 0.01 -0.03 -0.04 1.69 1.66 1pdyA1 LYS 192 HD3 0.04 -0.04 -0.02 -0.04 1.68 1.62 1pdyA1 LYS 192 HE2 0.26 0.03 -0.00 -0.04 2.99 3.24 1pdyA1 LYS 192 HE3 0.20 0.05 0.00 -0.04 2.99 3.21 1pdyA1 ALA 193 H -0.07 0.52 -0.20 -0.55 8.40 8.10 1pdyA1 ALA 193 HA -0.05 -0.02 0.41 -0.75 4.34 3.92 1pdyA1 ALA 193 HB3 0.01 0.05 0.12 -0.04 1.41 1.54 1pdyA1 VAL 194 H -0.05 0.43 -0.33 -0.55 8.24 7.74 1pdyA1 VAL 194 HA -0.02 0.04 0.53 -0.75 4.13 3.93 1pdyA1 VAL 194 HB -0.03 0.11 0.17 -0.04 2.12 2.34 1pdyA1 VAL 194 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 1pdyA1 VAL 194 HG23 0.00 0.07 -0.01 -0.04 0.95 0.97 1pdyA1 ILE 195 H -0.13 0.71 -0.03 -0.55 8.25 8.24 1pdyA1 ILE 195 HA 0.28 -0.03 0.35 -0.75 4.18 4.02 1pdyA1 ILE 195 HB -0.43 0.10 0.16 -0.04 1.89 1.68 1pdyA1 ILE 195 HG12 -0.20 -0.11 -0.00 -0.04 1.49 1.14 1pdyA1 ILE 195 HG13 -0.17 0.12 0.07 -0.04 1.21 1.19 1pdyA1 ILE 195 HG23 -0.24 0.00 -0.24 -0.04 0.93 0.41 1pdyA1 ILE 195 HD13 -0.41 -0.01 -0.04 -0.04 0.88 0.38 1pdyA1 LYS 196 H -0.10 0.72 -0.15 -0.55 8.42 8.34 1pdyA1 LYS 196 HA -0.00 0.19 0.05 -0.75 4.32 3.80 1pdyA1 LYS 196 HB2 -0.04 -0.11 -0.11 -0.04 1.87 1.57 1pdyA1 LYS 196 HB3 -0.08 0.25 0.06 -0.04 1.79 1.98 1pdyA1 LYS 196 HG2 -0.02 -0.06 -0.41 -0.04 1.46 0.92 1pdyA1 LYS 196 HG3 -0.03 -0.06 -0.07 -0.04 1.46 1.26 1pdyA1 LYS 196 HD2 -0.04 -0.06 0.06 -0.04 1.69 1.61 1pdyA1 LYS 196 HD3 -0.04 0.11 0.07 -0.04 1.68 1.78 1pdyA1 LYS 196 HE2 -0.02 -0.06 -0.08 -0.04 2.99 2.79 1pdyA1 LYS 196 HE3 -0.02 -0.07 -0.02 -0.04 2.99 2.83 1pdyA1 ALA 197 H -0.03 0.37 -0.41 -0.55 8.40 7.78 1pdyA1 ALA 197 HA -0.04 0.00 0.43 -0.75 4.34 3.98 1pdyA1 ALA 197 HB3 -0.04 0.03 0.12 -0.04 1.41 1.48 1pdyA1 ARG 198 H -0.06 0.60 -0.00 -0.55 8.46 8.45 1pdyA1 ARG 198 HA -0.27 0.06 0.52 -0.75 4.34 3.90 1pdyA1 ARG 198 HB2 -0.19 0.15 0.11 -0.04 1.90 1.92 1pdyA1 ARG 198 HB3 -1.26 -0.07 -0.05 -0.04 1.80 0.37 1pdyA1 ARG 198 HG2 -0.25 -0.03 0.04 -0.04 1.67 1.39 1pdyA1 ARG 198 HG3 -0.13 0.03 0.03 -0.04 1.67 1.55 1pdyA1 ARG 198 HD2 -0.10 -0.03 -0.02 -0.04 3.22 3.04 1pdyA1 ARG 198 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 1pdyA1 PHE 199 H 0.09 0.55 -0.14 -0.55 8.34 8.28 1pdyA1 PHE 199 HA -0.03 0.17 0.97 -0.75 4.62 4.96 1pdyA1 PHE 199 HB2 -0.06 0.11 0.01 -0.04 3.15 3.16 1pdyA1 PHE 199 HB3 -0.04 -0.14 0.15 -0.04 3.06 2.99 1pdyA1 PHE 199 HD2 -0.06 0.14 0.03 -0.04 7.28 7.34 1pdyA1 PHE 199 HE2 -0.06 -0.00 -0.13 -0.04 7.38 7.14 1pdyA1 PHE 199 HZ -0.06 -0.06 -0.11 -0.04 7.32 7.05 1pdyA1 GLY 200 H 0.03 0.38 -0.11 -0.55 8.43 8.19 1pdyA1 GLY 200 HA2 0.01 0.11 0.47 -0.51 4.01 4.09 1pdyA1 GLY 200 HA3 0.03 0.05 0.67 -0.51 4.01 4.25 1pdyA1 LEU 201 H 0.00 0.17 0.18 -0.55 8.37 8.18 1pdyA1 LEU 201 HA -0.01 0.09 0.37 -0.75 4.35 4.05 1pdyA1 LEU 201 HB2 -0.00 0.04 0.14 -0.04 1.64 1.78 1pdyA1 LEU 201 HB3 0.01 -0.01 0.11 -0.04 1.64 1.70 1pdyA1 LEU 201 HG 0.01 -0.01 -0.13 -0.04 1.64 1.48 1pdyA1 LEU 201 HD13 0.00 0.01 0.05 -0.04 0.93 0.95 1pdyA1 LEU 201 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1pdyA1 ASP 202 H 0.02 0.11 -0.20 -0.55 8.40 7.78 1pdyA1 ASP 202 HA 0.02 0.06 0.41 -0.75 4.63 4.36 1pdyA1 ASP 202 HB2 0.02 0.03 0.08 -0.04 2.71 2.80 1pdyA1 ASP 202 HB3 0.02 0.04 -0.03 -0.04 2.70 2.70 1pdyA1 ALA 203 H 0.02 0.45 -0.46 -0.55 8.40 7.87 1pdyA1 ALA 203 HA -0.00 0.08 0.45 -0.75 4.34 4.10 1pdyA1 ALA 203 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.34 1pdyA1 THR 204 H 0.00 0.44 -0.55 -0.55 8.28 7.62 1pdyA1 THR 204 HA -0.10 0.07 0.53 -0.75 4.39 4.13 1pdyA1 THR 204 HB 0.02 0.17 0.10 -0.04 4.32 4.57 1pdyA1 THR 204 HG23 0.04 -0.03 0.01 -0.04 1.22 1.20 1pdyA1 ALA 205 H 0.07 0.22 -0.28 -0.55 8.40 7.86 1pdyA1 ALA 205 HA 0.09 -0.03 0.38 -0.75 4.34 4.03 1pdyA1 ALA 205 HB3 0.05 0.00 0.05 -0.04 1.41 1.47 1pdyA1 VAL 206 H 0.06 0.05 0.13 -0.55 8.24 7.94 1pdyA1 VAL 206 HA 0.03 0.34 0.88 -0.75 4.13 4.62 1pdyA1 VAL 206 HB -0.05 -0.13 -0.15 -0.04 2.12 1.74 1pdyA1 VAL 206 HG13 -0.04 0.02 -0.23 -0.04 0.97 0.67 1pdyA1 VAL 206 HG23 0.02 -0.03 -0.08 -0.04 0.95 0.83 1pdyA1 GLY 207 H -0.01 0.47 0.11 -0.55 8.43 8.46 1pdyA1 GLY 207 HA2 0.02 0.23 0.78 -0.51 4.01 4.53 1pdyA1 GLY 207 HA3 0.03 0.05 0.33 -0.51 4.01 3.91 1pdyA1 ASP 208 H 0.03 0.21 0.15 -0.55 8.40 8.24 1pdyA1 ASP 208 HA 0.01 0.12 0.31 -0.75 4.63 4.31 1pdyA1 ASP 208 HB2 0.03 -0.06 0.12 -0.04 2.71 2.77 1pdyA1 ASP 208 HB3 -0.01 0.10 0.06 -0.04 2.70 2.82 1pdyA1 GLU 209 H 0.03 0.04 -0.23 -0.55 8.60 7.89 1pdyA1 GLU 209 HA 0.04 0.25 0.84 -0.75 4.29 4.67 1pdyA1 GLU 209 HB2 0.08 -0.01 0.01 -0.04 2.09 2.12 1pdyA1 GLU 209 HB3 0.17 -0.10 0.20 -0.04 1.99 2.21 1pdyA1 GLU 209 HG2 0.21 -0.02 -0.08 -0.04 2.34 2.42 1pdyA1 GLU 209 HG3 -0.05 0.11 -0.14 -0.04 2.34 2.22 1pdyA1 GLY 210 H 0.00 0.59 -0.26 -0.55 8.43 8.21 1pdyA1 GLY 210 HA2 -0.03 0.04 0.22 -0.51 4.01 3.73 1pdyA1 GLY 210 HA3 -0.05 0.19 0.50 -0.51 4.01 4.14 1pdyA1 GLY 211 H -0.02 -0.13 -0.35 -0.55 8.43 7.38 1pdyA1 GLY 211 HA2 -0.21 0.26 0.60 -0.51 4.01 4.15 1pdyA1 GLY 211 HA3 -0.04 -0.07 -0.09 -0.51 4.01 3.30 1pdyA1 PHE 212 H -0.19 0.50 0.15 -0.55 8.34 8.25 1pdyA1 PHE 212 HA -0.02 0.28 0.59 -0.75 4.62 4.72 1pdyA1 PHE 212 HB2 -0.11 -0.05 0.13 -0.04 3.15 3.08 1pdyA1 PHE 212 HB3 -0.10 0.13 0.17 -0.04 3.06 3.22 1pdyA1 PHE 212 HD2 -0.11 0.17 -0.02 -0.04 7.28 7.28 1pdyA1 PHE 212 HE2 -0.45 0.04 0.04 -0.04 7.38 6.97 1pdyA1 PHE 212 HZ -0.96 -0.04 0.00 -0.04 7.32 6.28 1pdyA1 ALA 213 H 0.09 0.31 0.03 -0.55 8.40 8.29 1pdyA1 ALA 213 HA -0.00 0.11 0.67 -0.75 4.34 4.36 1pdyA1 ALA 213 HB3 0.03 -0.00 -0.07 -0.04 1.41 1.33 1pdyA1 PRO 214 HA -0.23 0.08 0.45 -0.51 4.44 4.23 1pdyA1 PRO 214 HB2 -0.99 -0.06 -0.15 -0.04 2.28 1.03 1pdyA1 PRO 214 HB3 -1.36 0.07 0.03 -0.04 2.02 0.71 1pdyA1 PRO 214 HG2 -0.52 0.02 0.00 -0.04 2.03 1.49 1pdyA1 PRO 214 HG3 -0.35 0.19 0.06 -0.04 2.03 1.88 1pdyA1 PRO 214 HD2 -0.23 0.06 0.06 -0.04 3.68 3.53 1pdyA1 PRO 214 HD3 -0.06 0.07 -0.11 -0.04 3.65 3.50 1pdyA1 ASN 215 H -0.10 0.18 0.09 -0.55 8.53 8.15 1pdyA1 ASN 215 HA -0.03 0.07 0.49 -0.75 4.76 4.53 1pdyA1 ASN 215 HB2 0.02 0.03 0.15 -0.04 2.88 3.04 1pdyA1 ASN 215 HB3 0.08 0.03 0.23 -0.04 2.79 3.08 1pdyA1 ASN 215 HD21 0.03 0.01 -0.09 -0.04 7.03 6.94 1pdyA1 ASN 215 HD22 0.06 -0.02 0.04 -0.04 7.74 7.78 1pdyA1 ILE 216 H -0.11 0.68 0.16 -0.55 8.25 8.43 1pdyA1 ILE 216 HA 0.06 0.08 0.59 -0.75 4.18 4.16 1pdyA1 ILE 216 HB -0.12 0.07 0.02 -0.04 1.89 1.82 1pdyA1 ILE 216 HG12 -0.11 0.00 -0.15 -0.04 1.49 1.19 1pdyA1 ILE 216 HG13 -0.38 0.03 -0.29 -0.04 1.21 0.52 1pdyA1 ILE 216 HG23 -0.08 -0.06 -0.18 -0.04 0.93 0.56 1pdyA1 ILE 216 HD13 -0.25 0.01 -0.11 -0.04 0.88 0.48 1pdyA1 LEU 217 H 0.04 0.15 0.14 -0.55 8.37 8.15 1pdyA1 LEU 217 HA 0.01 0.13 0.52 -0.75 4.35 4.26 1pdyA1 LEU 217 HB2 0.02 -0.06 0.06 -0.04 1.64 1.63 1pdyA1 LEU 217 HB3 0.02 0.03 0.05 -0.04 1.64 1.69 1pdyA1 LEU 217 HG 0.05 0.00 0.11 -0.04 1.64 1.76 1pdyA1 LEU 217 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 1pdyA1 LEU 217 HD23 0.03 0.01 -0.10 -0.04 0.89 0.79 1pdyA1 ASN 218 H -0.00 0.09 0.01 -0.55 8.53 8.08 1pdyA1 ASN 218 HA 0.02 0.34 0.83 -0.75 4.76 5.19 1pdyA1 ASN 218 HB2 0.06 -0.05 0.08 -0.04 2.88 2.93 1pdyA1 ASN 218 HB3 0.03 0.17 -0.18 -0.04 2.79 2.76 1pdyA1 ASN 218 HD21 0.03 0.08 -0.03 -0.04 7.03 7.06 1pdyA1 ASN 218 HD22 0.03 0.09 -0.09 -0.04 7.74 7.72 1pdyA1 ASN 219 H 0.07 0.25 0.16 -0.55 8.53 8.46 1pdyA1 ASN 219 HA -0.05 0.11 0.30 -0.75 4.76 4.37 1pdyA1 ASN 219 HB2 0.28 0.05 0.09 -0.04 2.88 3.26 1pdyA1 ASN 219 HB3 0.24 0.07 0.07 -0.04 2.79 3.13 1pdyA1 ASN 219 HD21 0.07 0.10 0.16 -0.04 7.03 7.32 1pdyA1 ASN 219 HD22 0.20 0.01 0.13 -0.04 7.74 8.04 1pdyA1 LYS 220 H 0.07 0.10 -0.18 -0.55 8.42 7.86 1pdyA1 LYS 220 HA -0.32 0.12 0.37 -0.75 4.32 3.74 1pdyA1 LYS 220 HB2 0.29 0.03 0.06 -0.04 1.87 2.21 1pdyA1 LYS 220 HB3 0.10 -0.02 -0.01 -0.04 1.79 1.83 1pdyA1 LYS 220 HG2 0.18 -0.03 -0.11 -0.04 1.46 1.46 1pdyA1 LYS 220 HG3 0.43 0.06 0.01 -0.04 1.46 1.91 1pdyA1 LYS 220 HD2 0.20 0.07 -0.05 -0.04 1.69 1.87 1pdyA1 LYS 220 HD3 0.21 0.01 -0.03 -0.04 1.68 1.83 1pdyA1 LYS 220 HE2 0.09 0.05 -0.06 -0.04 2.99 3.03 1pdyA1 LYS 220 HE3 0.10 -0.08 -0.08 -0.04 2.99 2.88 1pdyA1 ASP 221 H -0.06 0.20 -0.30 -0.55 8.40 7.70 1pdyA1 ASP 221 HA -0.03 0.08 0.41 -0.75 4.63 4.33 1pdyA1 ASP 221 HB2 -0.05 0.14 0.14 -0.04 2.71 2.90 1pdyA1 ASP 221 HB3 0.00 0.05 -0.01 -0.04 2.70 2.70 1pdyA1 ALA 222 H -0.29 0.28 -0.28 -0.55 8.40 7.57 1pdyA1 ALA 222 HA -0.35 0.05 0.32 -0.75 4.34 3.61 1pdyA1 ALA 222 HB3 -1.08 0.06 0.02 -0.04 1.41 0.37 1pdyA1 LEU 223 H -0.50 0.38 -0.15 -0.55 8.37 7.55 1pdyA1 LEU 223 HA -0.37 0.02 0.27 -0.75 4.35 3.51 1pdyA1 LEU 223 HB2 -1.16 0.08 0.14 -0.04 1.64 0.66 1pdyA1 LEU 223 HB3 -1.68 0.02 -0.01 -0.04 1.64 -0.07 1pdyA1 LEU 223 HG -0.41 0.04 0.01 -0.04 1.64 1.24 1pdyA1 LEU 223 HD13 -0.99 -0.02 -0.07 -0.04 0.93 -0.19 1pdyA1 LEU 223 HD23 -0.19 0.00 -0.08 -0.04 0.89 0.58 1pdyA1 ASP 224 H -0.23 0.58 -0.14 -0.55 8.40 8.06 1pdyA1 ASP 224 HA 0.10 0.04 0.39 -0.75 4.63 4.40 1pdyA1 ASP 224 HB2 -0.00 0.03 0.14 -0.04 2.71 2.84 1pdyA1 ASP 224 HB3 0.05 -0.02 -0.01 -0.04 2.70 2.68 1pdyA1 LEU 225 H -0.10 0.61 -0.21 -0.55 8.37 8.13 1pdyA1 LEU 225 HA -0.00 -0.00 0.39 -0.75 4.35 3.98 1pdyA1 LEU 225 HB2 -0.05 0.19 0.15 -0.04 1.64 1.89 1pdyA1 LEU 225 HB3 -0.09 0.07 0.09 -0.04 1.64 1.67 1pdyA1 LEU 225 HG -0.01 -0.01 -0.06 -0.04 1.64 1.52 1pdyA1 LEU 225 HD13 0.12 -0.01 -0.03 -0.04 0.93 0.97 1pdyA1 LEU 225 HD23 -0.02 -0.01 -0.07 -0.04 0.89 0.74 1pdyA1 ILE 226 H -0.11 0.53 -0.16 -0.55 8.25 7.96 1pdyA1 ILE 226 HA -0.01 0.00 0.32 -0.75 4.18 3.74 1pdyA1 ILE 226 HB -0.08 0.17 0.11 -0.04 1.89 2.05 1pdyA1 ILE 226 HG12 0.01 -0.04 -0.09 -0.04 1.49 1.32 1pdyA1 ILE 226 HG13 -0.10 0.14 -0.02 -0.04 1.21 1.19 1pdyA1 ILE 226 HG23 0.02 -0.01 -0.23 -0.04 0.93 0.67 1pdyA1 ILE 226 HD13 0.03 -0.03 -0.18 -0.04 0.88 0.66 1pdyA1 GLN 227 H -0.02 0.61 -0.14 -0.55 8.47 8.38 1pdyA1 GLN 227 HA 0.06 -0.02 0.33 -0.75 4.36 3.97 1pdyA1 GLN 227 HB2 0.09 0.13 0.21 -0.04 2.15 2.54 1pdyA1 GLN 227 HB3 0.10 -0.04 0.00 -0.04 2.02 2.04 1pdyA1 GLN 227 HG2 0.12 0.06 0.04 -0.04 2.40 2.58 1pdyA1 GLN 227 HG3 0.44 -0.05 -0.07 -0.04 2.39 2.67 1pdyA1 GLN 227 HE21 0.11 0.05 0.05 -0.04 6.97 7.14 1pdyA1 GLN 227 HE22 0.23 -0.00 -0.01 -0.04 7.69 7.87 1pdyA1 GLU 228 H 0.01 0.63 -0.17 -0.55 8.60 8.53 1pdyA1 GLU 228 HA -0.00 -0.00 0.45 -0.75 4.29 3.98 1pdyA1 GLU 228 HB2 0.00 0.01 0.12 -0.04 2.09 2.18 1pdyA1 GLU 228 HB3 -0.00 0.16 0.18 -0.04 1.99 2.28 1pdyA1 GLU 228 HG2 -0.02 -0.00 -0.16 -0.04 2.34 2.11 1pdyA1 GLU 228 HG3 -0.02 -0.05 0.05 -0.04 2.34 2.29 1pdyA1 ALA 229 H 0.00 0.56 -0.13 -0.55 8.40 8.28 1pdyA1 ALA 229 HA -0.00 -0.00 0.29 -0.75 4.34 3.87 1pdyA1 ALA 229 HB3 0.03 0.05 0.08 -0.04 1.41 1.54 1pdyA1 ILE 230 H 0.03 0.69 -0.10 -0.55 8.25 8.31 1pdyA1 ILE 230 HA 0.08 -0.01 0.32 -0.75 4.18 3.81 1pdyA1 ILE 230 HB 0.04 0.17 0.08 -0.04 1.89 2.15 1pdyA1 ILE 230 HG12 0.08 -0.07 -0.09 -0.04 1.49 1.36 1pdyA1 ILE 230 HG13 0.05 0.18 -0.03 -0.04 1.21 1.37 1pdyA1 ILE 230 HG23 0.08 -0.03 -0.26 -0.04 0.93 0.68 1pdyA1 ILE 230 HD13 0.06 -0.00 -0.21 -0.04 0.88 0.69 1pdyA1 LYS 231 H -0.01 0.53 -0.31 -0.55 8.42 8.07 1pdyA1 LYS 231 HA -0.04 -0.07 0.49 -0.75 4.32 3.95 1pdyA1 LYS 231 HB2 -0.01 0.02 0.14 -0.04 1.87 1.98 1pdyA1 LYS 231 HB3 -0.04 0.21 0.29 -0.04 1.79 2.21 1pdyA1 LYS 231 HG2 -0.05 -0.04 0.00 -0.04 1.46 1.33 1pdyA1 LYS 231 HG3 -0.02 -0.04 0.01 -0.04 1.46 1.37 1pdyA1 LYS 231 HD2 -0.04 -0.02 0.00 -0.04 1.69 1.59 1pdyA1 LYS 231 HD3 -0.08 0.06 -0.34 -0.04 1.68 1.28 1pdyA1 LYS 231 HE2 -0.04 -0.02 -0.04 -0.04 2.99 2.85 1pdyA1 LYS 231 HE3 -0.05 -0.00 -0.06 -0.04 2.99 2.84 1pdyA1 LYS 232 H -0.12 0.73 0.09 -0.55 8.42 8.57 1pdyA1 LYS 232 HA -0.21 -0.01 0.38 -0.75 4.32 3.74 1pdyA1 LYS 232 HB2 -0.25 0.09 0.17 -0.04 1.87 1.84 1pdyA1 LYS 232 HB3 -0.78 -0.03 -0.02 -0.04 1.79 0.92 1pdyA1 LYS 232 HG2 -0.07 -0.03 0.00 -0.04 1.46 1.33 1pdyA1 LYS 232 HG3 -0.12 -0.03 0.05 -0.04 1.46 1.31 1pdyA1 LYS 232 HD2 -0.09 -0.06 0.04 -0.04 1.69 1.54 1pdyA1 LYS 232 HD3 -0.06 0.09 -0.04 -0.04 1.68 1.63 1pdyA1 LYS 232 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.88 1pdyA1 LYS 232 HE3 -0.05 -0.02 -0.00 -0.04 2.99 2.88 1pdyA1 ALA 233 H -0.22 0.51 -0.29 -0.55 8.40 7.84 1pdyA1 ALA 233 HA -0.17 0.02 0.40 -0.75 4.34 3.85 1pdyA1 ALA 233 HB3 0.18 -0.02 -0.02 -0.04 1.41 1.51 1pdyA1 GLY 234 H -0.17 0.30 -0.43 -0.55 8.43 7.59 1pdyA1 GLY 234 HA2 -0.15 0.03 0.36 -0.51 4.01 3.73 1pdyA1 GLY 234 HA3 -0.29 0.05 0.52 -0.51 4.01 3.79 1pdyA1 TYR 235 H -0.02 0.57 0.08 -0.55 8.29 8.38 1pdyA1 TYR 235 HA 0.00 0.27 0.91 -0.75 4.56 4.99 1pdyA1 TYR 235 HB2 0.01 0.01 -0.04 -0.04 3.06 3.00 1pdyA1 TYR 235 HB3 0.01 -0.13 0.05 -0.04 2.98 2.87 1pdyA1 TYR 235 HD2 0.01 -0.01 -0.07 -0.04 7.15 7.04 1pdyA1 TYR 235 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 1pdyA1 THR 236 H 0.03 0.14 -0.09 -0.55 8.28 7.81 1pdyA1 THR 236 HA 0.06 0.02 0.41 -0.75 4.39 4.13 1pdyA1 THR 236 HB 0.02 0.02 0.08 -0.04 4.32 4.40 1pdyA1 THR 236 HG23 0.03 0.01 -0.07 -0.04 1.22 1.16 1pdyA1 GLY 237 H 0.06 0.21 0.21 -0.55 8.43 8.37 1pdyA1 GLY 237 HA2 0.05 0.03 0.37 -0.51 4.01 3.94 1pdyA1 GLY 237 HA3 0.05 0.18 0.66 -0.51 4.01 4.39 1pdyA1 LYS 238 H 0.09 0.49 -0.46 -0.55 8.42 7.99 1pdyA1 LYS 238 HA 0.05 0.12 0.65 -0.75 4.32 4.38 1pdyA1 LYS 238 HB2 0.13 0.08 0.02 -0.04 1.87 2.06 1pdyA1 LYS 238 HB3 0.02 -0.10 -0.04 -0.04 1.79 1.63 1pdyA1 LYS 238 HG2 0.07 0.05 -0.01 -0.04 1.46 1.52 1pdyA1 LYS 238 HG3 0.09 0.02 -0.11 -0.04 1.46 1.42 1pdyA1 LYS 238 HD2 0.16 0.05 -0.01 -0.04 1.69 1.85 1pdyA1 LYS 238 HD3 0.26 -0.04 -0.02 -0.04 1.68 1.85 1pdyA1 LYS 238 HE2 0.07 0.01 0.01 -0.04 2.99 3.03 1pdyA1 LYS 238 HE3 0.11 -0.04 0.01 -0.04 2.99 3.03 1pdyA1 ILE 239 H 0.06 0.22 -0.01 -0.55 8.25 7.97 1pdyA1 ILE 239 HA -0.00 0.13 1.01 -0.75 4.18 4.56 1pdyA1 ILE 239 HB 0.07 -0.02 -0.01 -0.04 1.89 1.88 1pdyA1 ILE 239 HG12 -0.04 -0.02 -0.16 -0.04 1.49 1.23 1pdyA1 ILE 239 HG13 0.01 -0.00 -0.29 -0.04 1.21 0.89 1pdyA1 ILE 239 HG23 0.04 -0.01 -0.25 -0.04 0.93 0.67 1pdyA1 ILE 239 HD13 0.05 -0.01 -0.14 -0.04 0.88 0.74 1pdyA1 GLU 240 H -0.02 0.58 0.35 -0.55 8.60 8.96 1pdyA1 GLU 240 HA 0.04 0.21 0.94 -0.75 4.29 4.72 1pdyA1 GLU 240 HB2 -0.04 -0.07 0.09 -0.04 2.09 2.03 1pdyA1 GLU 240 HB3 0.03 0.16 0.20 -0.04 1.99 2.34 1pdyA1 GLU 240 HG2 0.04 0.08 -0.22 -0.04 2.34 2.19 1pdyA1 GLU 240 HG3 0.01 -0.09 -0.24 -0.04 2.34 1.97 1pdyA1 ILE 241 H 0.04 0.82 0.37 -0.55 8.25 8.93 1pdyA1 ILE 241 HA 0.01 0.29 1.20 -0.75 4.18 4.93 1pdyA1 ILE 241 HB 0.05 -0.03 -0.17 -0.04 1.89 1.69 1pdyA1 ILE 241 HG12 0.03 0.04 -0.18 -0.04 1.49 1.34 1pdyA1 ILE 241 HG13 0.05 -0.02 -0.29 -0.04 1.21 0.92 1pdyA1 ILE 241 HG23 0.02 0.00 -0.09 -0.04 0.93 0.83 1pdyA1 ILE 241 HD13 0.02 -0.02 -0.11 -0.04 0.88 0.73 1pdyA1 GLY 242 H -0.01 0.71 0.36 -0.55 8.43 8.94 1pdyA1 GLY 242 HA2 -0.03 0.27 1.00 -0.51 4.01 4.73 1pdyA1 GLY 242 HA3 -0.05 -0.03 0.21 -0.51 4.01 3.64 1pdyA1 MET 243 H -0.11 0.54 0.31 -0.55 8.47 8.66 1pdyA1 MET 243 HA -0.29 0.26 0.86 -0.75 4.52 4.60 1pdyA1 MET 243 HB2 -0.20 -0.05 0.05 -0.04 2.15 1.90 1pdyA1 MET 243 HB3 -0.38 -0.04 0.02 -0.04 2.03 1.59 1pdyA1 MET 243 HG2 -0.34 0.06 -0.07 -0.04 2.63 2.25 1pdyA1 MET 243 HG3 -0.11 -0.01 -0.53 -0.04 2.56 1.87 1pdyA1 MET 243 HE3 -0.17 -0.02 -0.07 -0.04 2.10 1.79 1pdyA1 ASP 244 H -0.31 0.62 0.06 -0.55 8.40 8.23 1pdyA1 ASP 244 HA -0.12 0.08 0.81 -0.75 4.63 4.64 1pdyA1 ASP 244 HB2 -0.09 0.08 -0.11 -0.04 2.71 2.55 1pdyA1 ASP 244 HB3 -0.13 -0.03 0.10 -0.04 2.70 2.60 1pdyA1 VAL 245 H -0.17 0.55 0.05 -0.55 8.24 8.11 1pdyA1 VAL 245 HA 0.01 0.01 0.55 -0.75 4.13 3.94 1pdyA1 VAL 245 HB -0.21 0.10 -0.11 -0.04 2.12 1.86 1pdyA1 VAL 245 HG13 0.21 0.01 -0.09 -0.04 0.97 1.06 1pdyA1 VAL 245 HG23 -0.21 0.01 -0.05 -0.04 0.95 0.67 1pdyA1 ALA 246 H -0.07 0.17 -0.08 -0.55 8.40 7.87 1pdyA1 ALA 246 HA -0.02 -0.09 0.31 -0.75 4.34 3.80 1pdyA1 ALA 246 HB3 0.05 0.06 0.04 -0.04 1.41 1.51 1pdyA1 ALA 247 H -0.24 0.52 -0.25 -0.55 8.40 7.88 1pdyA1 ALA 247 HA -1.75 0.13 0.07 -0.75 4.34 2.03 1pdyA1 ALA 247 HB3 -0.48 -0.00 -0.33 -0.04 1.41 0.56 1pdyA1 SER 248 H -0.09 0.01 -0.78 -0.55 8.46 7.06 1pdyA1 SER 248 HA 0.00 -0.05 0.40 -0.75 4.49 4.09 1pdyA1 SER 248 HB2 0.01 0.14 -0.03 -0.04 3.95 4.03 1pdyA1 SER 248 HB3 0.02 -0.22 0.13 -0.04 3.93 3.82 1pdyA1 GLU 249 H -0.02 0.49 -0.02 -0.55 8.60 8.51 1pdyA1 GLU 249 HA -0.02 0.04 0.42 -0.75 4.29 3.97 1pdyA1 GLU 249 HB2 0.15 0.14 0.12 -0.04 2.09 2.47 1pdyA1 GLU 249 HB3 0.08 0.01 0.10 -0.04 1.99 2.14 1pdyA1 GLU 249 HG2 0.07 -0.11 0.11 -0.04 2.34 2.36 1pdyA1 GLU 249 HG3 0.14 -0.03 0.09 -0.04 2.34 2.50 1pdyA1 PHE 250 H -0.19 0.18 -0.64 -0.55 8.34 7.14 1pdyA1 PHE 250 HA -1.07 0.27 0.96 -0.75 4.62 4.03 1pdyA1 PHE 250 HB2 0.55 0.00 0.11 -0.04 3.15 3.77 1pdyA1 PHE 250 HB3 0.02 0.04 -0.13 -0.04 3.06 2.94 1pdyA1 PHE 250 HD2 0.33 -0.06 -0.08 -0.04 7.28 7.43 1pdyA1 PHE 250 HE2 0.11 0.13 -0.15 -0.04 7.38 7.42 1pdyA1 PHE 250 HZ 0.06 -0.05 -0.11 -0.04 7.32 7.18 1pdyA1 TYR 251 H -0.20 0.39 -0.10 -0.55 8.29 7.83 1pdyA1 TYR 251 HA -0.36 0.12 0.98 -0.75 4.56 4.54 1pdyA1 TYR 251 HB2 -0.27 -0.01 -0.04 -0.04 3.06 2.70 1pdyA1 TYR 251 HB3 -0.18 0.08 0.12 -0.04 2.98 2.97 1pdyA1 TYR 251 HD2 -0.78 0.12 -0.06 -0.04 7.15 6.38 1pdyA1 TYR 251 HE2 -0.11 -0.09 -0.07 -0.04 6.85 6.53 1pdyA1 LYS 252 H -0.21 0.67 0.32 -0.55 8.42 8.65 1pdyA1 LYS 252 HA -0.06 0.18 0.83 -0.75 4.32 4.52 1pdyA1 LYS 252 HB2 -0.03 0.02 0.14 -0.04 1.87 1.97 1pdyA1 LYS 252 HB3 -0.05 -0.00 0.03 -0.04 1.79 1.72 1pdyA1 LYS 252 HG2 0.20 0.03 -0.00 -0.04 1.46 1.64 1pdyA1 LYS 252 HG3 0.72 -0.02 -0.12 -0.04 1.46 2.00 1pdyA1 LYS 252 HD2 -0.00 -0.05 -0.18 -0.04 1.69 1.41 1pdyA1 LYS 252 HD3 -0.02 0.01 -0.06 -0.04 1.68 1.58 1pdyA1 LYS 252 HE2 -0.11 0.02 -0.02 -0.04 2.99 2.84 1pdyA1 LYS 252 HE3 -0.58 -0.00 -0.02 -0.04 2.99 2.35 1pdyA1 GLN 253 H -0.40 0.31 0.27 -0.55 8.47 8.11 1pdyA1 GLN 253 HA -0.51 0.11 0.49 -0.75 4.36 3.70 1pdyA1 GLN 253 HB2 -0.12 0.00 -0.15 -0.04 2.15 1.83 1pdyA1 GLN 253 HB3 -0.09 -0.10 0.13 -0.04 2.02 1.92 1pdyA1 GLN 253 HG2 -0.10 -0.06 0.13 -0.04 2.40 2.33 1pdyA1 GLN 253 HG3 -0.18 0.57 0.06 -0.04 2.39 2.80 1pdyA1 GLN 253 HE21 -0.03 -0.01 -0.01 -0.04 6.97 6.87 1pdyA1 GLN 253 HE22 -0.06 0.08 0.01 -0.04 7.69 7.68 1pdyA1 ASN 254 H -0.02 0.20 0.13 -0.55 8.53 8.29 1pdyA1 ASN 254 HA 0.12 -0.01 0.39 -0.75 4.76 4.50 1pdyA1 ASN 254 HB2 0.05 0.05 0.16 -0.04 2.88 3.10 1pdyA1 ASN 254 HB3 0.04 0.04 0.15 -0.04 2.79 2.98 1pdyA1 ASN 254 HD21 0.00 0.04 -0.09 -0.04 7.03 6.95 1pdyA1 ASN 254 HD22 0.03 0.02 0.04 -0.04 7.74 7.79 1pdyA1 ASN 255 H 0.37 0.04 -0.07 -0.55 8.53 8.32 1pdyA1 ASN 255 HA 0.36 -0.06 0.35 -0.75 4.76 4.66 1pdyA1 ASN 255 HB2 0.14 -0.00 -0.04 -0.04 2.88 2.94 1pdyA1 ASN 255 HB3 0.13 0.28 0.14 -0.04 2.79 3.30 1pdyA1 ASN 255 HD21 0.09 -0.24 0.14 -0.04 7.03 6.97 1pdyA1 ASN 255 HD22 0.09 0.19 0.14 -0.04 7.74 8.13 1pdyA1 ILE 256 H 0.16 0.53 0.09 -0.55 8.25 8.48 1pdyA1 ILE 256 HA 0.20 0.22 1.09 -0.75 4.18 4.94 1pdyA1 ILE 256 HB -0.04 -0.16 0.11 -0.04 1.89 1.76 1pdyA1 ILE 256 HG12 0.05 0.18 -0.31 -0.04 1.49 1.37 1pdyA1 ILE 256 HG13 0.02 -0.03 -0.10 -0.04 1.21 1.07 1pdyA1 ILE 256 HG23 0.04 0.02 -0.24 -0.04 0.93 0.71 1pdyA1 ILE 256 HD13 0.08 0.05 -0.08 -0.04 0.88 0.88 1pdyA1 TYR 257 H 0.35 0.99 0.31 -0.55 8.29 9.40 1pdyA1 TYR 257 HA 0.53 0.19 1.01 -0.75 4.56 5.54 1pdyA1 TYR 257 HB2 0.24 -0.02 0.03 -0.04 3.06 3.26 1pdyA1 TYR 257 HB3 0.52 0.06 -0.02 -0.04 2.98 3.49 1pdyA1 TYR 257 HD2 0.05 0.10 -0.21 -0.04 7.15 7.05 1pdyA1 TYR 257 HE2 -0.08 -0.07 -0.16 -0.04 6.85 6.51 1pdyA1 ASP 258 H 0.64 0.32 0.09 -0.55 8.40 8.89 1pdyA1 ASP 258 HA -0.14 0.25 1.05 -0.75 4.63 5.04 1pdyA1 ASP 258 HB2 -0.75 0.01 0.04 -0.04 2.71 1.97 1pdyA1 ASP 258 HB3 -3.41 0.01 0.20 -0.04 2.70 -0.54 1pdyA1 LEU 259 H 0.00 0.20 0.08 -0.55 8.37 8.10 1pdyA1 LEU 259 HA -0.27 0.04 0.35 -0.75 4.35 3.72 1pdyA1 LEU 259 HB2 -0.04 -0.03 0.14 -0.04 1.64 1.67 1pdyA1 LEU 259 HB3 -0.07 -0.03 0.20 -0.04 1.64 1.69 1pdyA1 LEU 259 HG 0.05 0.03 0.02 -0.04 1.64 1.70 1pdyA1 LEU 259 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.90 1pdyA1 LEU 259 HD23 -0.08 -0.01 -0.01 -0.04 0.89 0.76 1pdyA1 ASP 260 H -0.17 0.13 -0.72 -0.55 8.40 7.09 1pdyA1 ASP 260 HA -0.04 0.29 0.91 -0.75 4.63 5.04 1pdyA1 ASP 260 HB2 -0.10 -0.01 -0.01 -0.04 2.71 2.55 1pdyA1 ASP 260 HB3 -0.04 0.03 0.11 -0.04 2.70 2.76 1pdyA1 PHE 261 H 0.10 0.43 -0.04 -0.55 8.34 8.28 1pdyA1 PHE 261 HA 0.03 -0.00 0.25 -0.75 4.62 4.14 1pdyA1 PHE 261 HB2 0.06 0.01 0.08 -0.04 3.15 3.25 1pdyA1 PHE 261 HB3 0.06 0.02 0.04 -0.04 3.06 3.15 1pdyA1 PHE 261 HD2 0.10 0.06 0.10 -0.04 7.28 7.50 1pdyA1 PHE 261 HE2 0.23 0.12 0.01 -0.04 7.38 7.70 1pdyA1 PHE 261 HZ 0.05 -0.08 -0.30 -0.04 7.32 6.95 1pdyA1 LYS 262 H 0.10 0.06 -0.64 -0.55 8.42 7.39 1pdyA1 LYS 262 HA 0.09 0.06 0.39 -0.75 4.32 4.11 1pdyA1 LYS 262 HB2 0.04 0.02 0.01 -0.04 1.87 1.90 1pdyA1 LYS 262 HB3 0.05 0.01 0.13 -0.04 1.79 1.94 1pdyA1 LYS 262 HG2 0.07 0.06 -0.13 -0.04 1.46 1.42 1pdyA1 LYS 262 HG3 0.10 -0.19 -0.15 -0.04 1.46 1.18 1pdyA1 LYS 262 HD2 0.04 0.22 -0.20 -0.04 1.69 1.71 1pdyA1 LYS 262 HD3 0.05 0.01 -0.15 -0.04 1.68 1.55 1pdyA1 LYS 262 HE2 0.02 -0.02 -0.11 -0.04 2.99 2.84 1pdyA1 LYS 262 HE3 0.01 -0.01 -0.66 -0.04 2.99 2.29 1pdyA1 THR 263 H 0.06 0.45 -0.61 -0.55 8.28 7.62 1pdyA1 THR 263 HA 0.02 0.07 0.72 -0.75 4.39 4.45 1pdyA1 THR 263 HB -0.01 -0.06 -0.12 -0.04 4.32 4.10 1pdyA1 THR 263 HG23 0.00 0.04 -0.03 -0.04 1.22 1.19 1pdyA1 ALA 264 H 0.02 0.14 0.10 -0.55 8.40 8.11 1pdyA1 ALA 264 HA 0.02 0.09 0.75 -0.75 4.34 4.45 1pdyA1 ALA 264 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1pdyA1 ASN 265 H 0.01 0.12 0.12 -0.55 8.53 8.23 1pdyA1 ASN 265 HA -0.00 0.01 0.28 -0.75 4.76 4.29 1pdyA1 ASN 265 HB2 -0.00 0.26 0.21 -0.04 2.88 3.30 1pdyA1 ASN 265 HB3 -0.00 -0.03 0.15 -0.04 2.79 2.87 1pdyA1 ASN 265 HD21 0.01 -0.00 -0.11 -0.04 7.03 6.89 1pdyA1 ASN 265 HD22 0.00 0.13 -0.23 -0.04 7.74 7.60 1pdyA1 ASN 266 H -0.02 0.11 -0.10 -0.55 8.53 7.97 1pdyA1 ASN 266 HA -0.04 0.13 0.32 -0.75 4.76 4.42 1pdyA1 ASN 266 HB2 -0.09 -0.02 0.10 -0.04 2.88 2.83 1pdyA1 ASN 266 HB3 -0.12 -0.08 0.08 -0.04 2.79 2.63 1pdyA1 ASN 266 HD21 -0.01 -0.07 -0.01 -0.04 7.03 6.91 1pdyA1 ASN 266 HD22 -0.06 -0.14 0.02 -0.04 7.74 7.52 1pdyA1 ASP 267 H -0.02 0.54 -0.02 -0.55 8.40 8.34 1pdyA1 ASP 267 HA -0.03 0.18 0.70 -0.75 4.63 4.73 1pdyA1 ASP 267 HB2 -0.01 0.03 0.13 -0.04 2.71 2.81 1pdyA1 ASP 267 HB3 -0.01 -0.00 0.12 -0.04 2.70 2.76 1pdyA1 GLY 268 H -0.04 0.22 -0.62 -0.55 8.43 7.44 1pdyA1 GLY 268 HA2 -0.02 0.23 0.81 -0.51 4.01 4.52 1pdyA1 GLY 268 HA3 -0.03 -0.02 0.19 -0.51 4.01 3.65 1pdyA1 SER 269 H -0.02 0.15 0.09 -0.55 8.46 8.14 1pdyA1 SER 269 HA -0.02 0.15 0.32 -0.75 4.49 4.19 1pdyA1 SER 269 HB2 -0.01 0.01 0.00 -0.04 3.95 3.91 1pdyA1 SER 269 HB3 -0.01 0.06 0.09 -0.04 3.93 4.03 1pdyA1 GLN 270 H -0.03 0.09 -0.22 -0.55 8.47 7.77 1pdyA1 GLN 270 HA -0.02 0.11 0.56 -0.75 4.36 4.26 1pdyA1 GLN 270 HB2 -0.05 0.05 0.06 -0.04 2.15 2.17 1pdyA1 GLN 270 HB3 -0.04 -0.12 0.16 -0.04 2.02 1.98 1pdyA1 GLN 270 HG2 -0.02 -0.05 -0.01 -0.04 2.40 2.29 1pdyA1 GLN 270 HG3 -0.02 0.10 -0.01 -0.04 2.39 2.41 1pdyA1 GLN 270 HE21 0.01 -0.00 0.02 -0.04 6.97 6.95 1pdyA1 GLN 270 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 1pdyA1 LYS 271 H -0.02 0.62 -0.15 -0.55 8.42 8.32 1pdyA1 LYS 271 HA -0.07 0.05 0.70 -0.75 4.32 4.25 1pdyA1 LYS 271 HB2 -0.08 0.05 -0.21 -0.04 1.87 1.59 1pdyA1 LYS 271 HB3 -0.03 0.06 0.06 -0.04 1.79 1.84 1pdyA1 LYS 271 HG2 -0.03 -0.04 0.08 -0.04 1.46 1.43 1pdyA1 LYS 271 HG3 -0.10 -0.05 0.00 -0.04 1.46 1.27 1pdyA1 LYS 271 HD2 -0.06 0.14 0.03 -0.04 1.69 1.76 1pdyA1 LYS 271 HD3 -0.03 -0.03 0.01 -0.04 1.68 1.59 1pdyA1 LYS 271 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1pdyA1 LYS 271 HE3 -0.04 -0.06 -0.02 -0.04 2.99 2.82 1pdyA1 ILE 272 H 0.05 0.05 0.06 -0.55 8.25 7.86 1pdyA1 ILE 272 HA 0.05 0.14 0.66 -0.75 4.18 4.27 1pdyA1 ILE 272 HB 0.03 -0.07 0.15 -0.04 1.89 1.96 1pdyA1 ILE 272 HG12 0.07 -0.01 0.09 -0.04 1.49 1.60 1pdyA1 ILE 272 HG13 0.12 -0.01 -0.17 -0.04 1.21 1.10 1pdyA1 ILE 272 HG23 0.00 -0.00 0.10 -0.04 0.93 0.99 1pdyA1 ILE 272 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.67 1pdyA1 SER 273 H 0.07 0.09 0.27 -0.55 8.46 8.35 1pdyA1 SER 273 HA 0.22 0.42 1.06 -0.75 4.49 5.44 1pdyA1 SER 273 HB2 0.12 0.04 0.30 -0.04 3.95 4.37 1pdyA1 SER 273 HB3 0.09 0.11 0.21 -0.04 3.93 4.29 1pdyA1 GLY 274 H 0.32 0.50 0.25 -0.55 8.43 8.95 1pdyA1 GLY 274 HA2 0.07 0.07 0.34 -0.51 4.01 3.99 1pdyA1 GLY 274 HA3 0.17 0.04 0.36 -0.51 4.01 4.07 1pdyA1 ASP 275 H 0.06 0.14 -0.16 -0.55 8.40 7.89 1pdyA1 ASP 275 HA -0.00 0.11 0.42 -0.75 4.63 4.40 1pdyA1 ASP 275 HB2 0.02 -0.02 0.07 -0.04 2.71 2.75 1pdyA1 ASP 275 HB3 0.00 0.09 0.02 -0.04 2.70 2.77 1pdyA1 GLN 276 H 0.03 0.24 -0.16 -0.55 8.47 8.03 1pdyA1 GLN 276 HA -0.03 0.11 0.52 -0.75 4.36 4.20 1pdyA1 GLN 276 HB2 0.01 0.08 0.18 -0.04 2.15 2.39 1pdyA1 GLN 276 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 1pdyA1 GLN 276 HG2 -0.00 0.07 0.07 -0.04 2.40 2.50 1pdyA1 GLN 276 HG3 0.02 -0.07 0.10 -0.04 2.39 2.40 1pdyA1 GLN 276 HE21 0.01 0.06 0.07 -0.04 6.97 7.07 1pdyA1 GLN 276 HE22 -0.00 0.04 0.06 -0.04 7.69 7.74 1pdyA1 LEU 277 H -0.02 0.44 -0.18 -0.55 8.37 8.07 1pdyA1 LEU 277 HA -0.28 0.01 0.41 -0.75 4.35 3.73 1pdyA1 LEU 277 HB2 -0.11 -0.01 -0.03 -0.04 1.64 1.45 1pdyA1 LEU 277 HB3 -0.11 0.16 0.17 -0.04 1.64 1.83 1pdyA1 LEU 277 HG -0.81 0.04 -0.11 -0.04 1.64 0.71 1pdyA1 LEU 277 HD13 -0.20 -0.02 0.01 -0.04 0.93 0.67 1pdyA1 LEU 277 HD23 -0.59 -0.01 -0.02 -0.04 0.89 0.23 1pdyA1 ARG 278 H 0.03 0.59 -0.05 -0.55 8.46 8.49 1pdyA1 ARG 278 HA 0.25 0.02 0.33 -0.75 4.34 4.19 1pdyA1 ARG 278 HB2 0.25 -0.00 0.10 -0.04 1.90 2.21 1pdyA1 ARG 278 HB3 0.06 0.11 0.12 -0.04 1.80 2.06 1pdyA1 ARG 278 HG2 0.10 0.05 -0.11 -0.04 1.67 1.66 1pdyA1 ARG 278 HG3 0.30 -0.02 0.03 -0.04 1.67 1.93 1pdyA1 ARG 278 HD2 0.02 0.05 -0.14 -0.04 3.22 3.11 1pdyA1 ARG 278 HD3 -0.11 -0.00 -0.00 -0.04 3.22 3.06 1pdyA1 ASP 279 H -0.06 0.36 -0.32 -0.55 8.40 7.83 1pdyA1 ASP 279 HA -0.03 0.07 0.41 -0.75 4.63 4.33 1pdyA1 ASP 279 HB2 -0.03 0.06 0.15 -0.04 2.71 2.85 1pdyA1 ASP 279 HB3 -0.07 0.11 0.15 -0.04 2.70 2.85 1pdyA1 MET 280 H -0.24 0.42 -0.25 -0.55 8.47 7.85 1pdyA1 MET 280 HA -0.34 -0.01 0.43 -0.75 4.52 3.84 1pdyA1 MET 280 HB2 -0.30 0.06 0.18 -0.04 2.15 2.04 1pdyA1 MET 280 HB3 -0.56 0.22 0.19 -0.04 2.03 1.84 1pdyA1 MET 280 HG2 -0.95 -0.03 -0.08 -0.04 2.63 1.52 1pdyA1 MET 280 HG3 -0.51 -0.03 0.07 -0.04 2.56 2.05 1pdyA1 MET 280 HE3 -0.06 0.00 -0.01 -0.04 2.10 1.99 1pdyA1 TYR 281 H -0.37 0.44 -0.26 -0.55 8.29 7.56 1pdyA1 TYR 281 HA 0.02 -0.04 0.40 -0.75 4.56 4.18 1pdyA1 TYR 281 HB2 -0.05 0.25 0.15 -0.04 3.06 3.37 1pdyA1 TYR 281 HB3 -0.02 -0.01 -0.02 -0.04 2.98 2.89 1pdyA1 TYR 281 HD2 -0.04 -0.01 -0.03 -0.04 7.15 7.03 1pdyA1 TYR 281 HE2 -0.72 -0.03 -0.08 -0.04 6.85 5.97 1pdyA1 MET 282 H 0.05 0.43 -0.11 -0.55 8.47 8.29 1pdyA1 MET 282 HA 0.08 0.07 0.38 -0.75 4.52 4.30 1pdyA1 MET 282 HB2 0.01 0.08 0.19 -0.04 2.15 2.38 1pdyA1 MET 282 HB3 0.03 0.00 0.05 -0.04 2.03 2.07 1pdyA1 MET 282 HG2 0.06 0.22 0.06 -0.04 2.63 2.93 1pdyA1 MET 282 HG3 0.03 -0.04 0.00 -0.04 2.56 2.52 1pdyA1 MET 282 HE3 0.12 0.03 -0.06 -0.04 2.10 2.15 1pdyA1 GLU 283 H -0.06 0.56 -0.17 -0.55 8.60 8.38 1pdyA1 GLU 283 HA 0.02 0.04 0.43 -0.75 4.29 4.03 1pdyA1 GLU 283 HB2 -0.19 0.09 0.20 -0.04 2.09 2.15 1pdyA1 GLU 283 HB3 -0.02 -0.07 0.07 -0.04 1.99 1.92 1pdyA1 GLU 283 HG2 -0.03 -0.03 0.03 -0.04 2.34 2.27 1pdyA1 GLU 283 HG3 -0.07 0.31 0.07 -0.04 2.34 2.61 1pdyA1 PHE 284 H 0.02 0.54 -0.08 -0.55 8.34 8.27 1pdyA1 PHE 284 HA 0.28 -0.08 0.35 -0.75 4.62 4.42 1pdyA1 PHE 284 HB2 0.18 0.17 0.22 -0.04 3.15 3.67 1pdyA1 PHE 284 HB3 0.21 -0.06 -0.02 -0.04 3.06 3.15 1pdyA1 PHE 284 HD2 0.24 0.00 -0.04 -0.04 7.28 7.45 1pdyA1 PHE 284 HE2 0.13 -0.06 -0.04 -0.04 7.38 7.37 1pdyA1 PHE 284 HZ 0.07 -0.17 -0.02 -0.04 7.32 7.16 1pdyA1 CYS 285 H 0.23 0.65 -0.11 -0.55 8.50 8.72 1pdyA1 CYS 285 HA 0.17 0.01 0.50 -0.75 4.58 4.50 1pdyA1 CYS 285 HB2 0.10 0.07 0.12 -0.04 2.97 3.22 1pdyA1 CYS 285 HB3 0.08 0.04 0.06 -0.04 2.97 3.11 1pdyA1 LYS 286 H 0.10 0.32 -0.34 -0.55 8.42 7.95 1pdyA1 LYS 286 HA 0.03 0.07 0.55 -0.75 4.32 4.21 1pdyA1 LYS 286 HB2 0.03 0.09 0.24 -0.04 1.87 2.19 1pdyA1 LYS 286 HB3 0.00 -0.09 0.03 -0.04 1.79 1.69 1pdyA1 LYS 286 HG2 0.02 -0.03 0.03 -0.04 1.46 1.45 1pdyA1 LYS 286 HG3 0.04 0.35 0.10 -0.04 1.46 1.90 1pdyA1 LYS 286 HD2 0.01 -0.05 0.01 -0.04 1.69 1.61 1pdyA1 LYS 286 HD3 0.01 -0.04 -0.02 -0.04 1.68 1.59 1pdyA1 LYS 286 HE2 0.01 -0.01 -0.21 -0.04 2.99 2.74 1pdyA1 LYS 286 HE3 0.01 0.03 0.06 -0.04 2.99 3.05 1pdyA1 ASP 287 H 0.02 0.35 0.03 -0.55 8.40 8.26 1pdyA1 ASP 287 HA -0.17 0.08 0.57 -0.75 4.63 4.36 1pdyA1 ASP 287 HB2 -0.41 -0.02 0.10 -0.04 2.71 2.34 1pdyA1 ASP 287 HB3 -0.58 -0.07 0.03 -0.04 2.70 2.03 1pdyA1 PHE 288 H 0.10 0.68 0.10 -0.55 8.34 8.67 1pdyA1 PHE 288 HA 0.03 0.19 0.90 -0.75 4.62 4.98 1pdyA1 PHE 288 HB2 0.03 0.06 0.06 -0.04 3.15 3.26 1pdyA1 PHE 288 HB3 0.01 -0.05 -0.02 -0.04 3.06 2.97 1pdyA1 PHE 288 HD2 0.03 0.07 0.00 -0.04 7.28 7.34 1pdyA1 PHE 288 HE2 0.03 -0.04 -0.09 -0.04 7.38 7.23 1pdyA1 PHE 288 HZ 0.00 -0.03 -0.05 -0.04 7.32 7.20 1pdyA1 PRO 289 HA 0.08 0.24 0.46 -0.51 4.44 4.71 1pdyA1 PRO 289 HB2 0.07 -0.04 0.28 -0.04 2.28 2.55 1pdyA1 PRO 289 HB3 0.07 0.08 0.14 -0.04 2.02 2.26 1pdyA1 PRO 289 HG2 0.10 -0.10 0.08 -0.04 2.03 2.07 1pdyA1 PRO 289 HG3 0.09 0.05 0.13 -0.04 2.03 2.26 1pdyA1 PRO 289 HD2 0.29 0.01 0.17 -0.04 3.68 4.11 1pdyA1 PRO 289 HD3 0.13 0.21 0.18 -0.04 3.65 4.13 1pdyA1 ILE 290 H 0.13 0.74 -0.18 -0.55 8.25 8.39 1pdyA1 ILE 290 HA 0.06 0.10 0.62 -0.75 4.18 4.21 1pdyA1 ILE 290 HB 0.12 0.10 0.06 -0.04 1.89 2.13 1pdyA1 ILE 290 HG12 0.05 -0.06 -0.21 -0.04 1.49 1.22 1pdyA1 ILE 290 HG13 0.18 0.00 -0.29 -0.04 1.21 1.06 1pdyA1 ILE 290 HG23 0.02 -0.03 -0.22 -0.04 0.93 0.65 1pdyA1 ILE 290 HD13 0.11 -0.03 -0.21 -0.04 0.88 0.71 1pdyA1 VAL 291 H 0.04 0.64 0.42 -0.55 8.24 8.79 1pdyA1 VAL 291 HA 0.08 0.27 1.01 -0.75 4.13 4.73 1pdyA1 VAL 291 HB 0.24 -0.01 0.15 -0.04 2.12 2.46 1pdyA1 VAL 291 HG13 0.09 0.04 -0.09 -0.04 0.97 0.97 1pdyA1 VAL 291 HG23 0.03 -0.00 -0.10 -0.04 0.95 0.83 1pdyA1 SER 292 H 0.02 0.25 0.12 -0.55 8.46 8.30 1pdyA1 SER 292 HA 0.01 0.30 0.68 -0.75 4.49 4.72 1pdyA1 SER 292 HB2 0.14 0.16 -0.33 -0.04 3.95 3.88 1pdyA1 SER 292 HB3 0.02 -0.12 -0.06 -0.04 3.93 3.73 1pdyA1 ILE 293 H -0.07 0.73 0.21 -0.55 8.25 8.57 1pdyA1 ILE 293 HA -0.16 0.10 0.91 -0.75 4.18 4.28 1pdyA1 ILE 293 HB -0.25 0.10 0.08 -0.04 1.89 1.78 1pdyA1 ILE 293 HG12 -0.16 -0.04 -0.05 -0.04 1.49 1.19 1pdyA1 ILE 293 HG13 -0.10 0.01 -0.49 -0.04 1.21 0.59 1pdyA1 ILE 293 HG23 -0.58 -0.04 -0.18 -0.04 0.93 0.08 1pdyA1 ILE 293 HD13 -0.21 0.02 -0.10 -0.04 0.88 0.55 1pdyA1 GLU 294 H -0.14 0.71 0.28 -0.55 8.60 8.90 1pdyA1 GLU 294 HA -0.01 0.21 0.92 -0.75 4.29 4.66 1pdyA1 GLU 294 HB2 -0.03 0.07 0.00 -0.04 2.09 2.09 1pdyA1 GLU 294 HB3 -0.07 -0.01 0.28 -0.04 1.99 2.15 1pdyA1 GLU 294 HG2 0.01 -0.13 -0.20 -0.04 2.34 1.97 1pdyA1 GLU 294 HG3 0.04 0.02 -0.16 -0.04 2.34 2.20 1pdyA1 ASP 295 H 0.22 0.66 0.32 -0.55 8.40 9.05 1pdyA1 ASP 295 HA 0.33 0.10 0.40 -0.75 4.63 4.70 1pdyA1 ASP 295 HB2 -0.00 -0.04 -0.14 -0.04 2.71 2.49 1pdyA1 ASP 295 HB3 0.02 -0.08 0.25 -0.04 2.70 2.86 1pdyA1 PRO 296 HA -0.63 0.01 0.32 -0.51 4.44 3.63 1pdyA1 PRO 296 HB2 -1.30 0.06 -0.09 -0.04 2.28 0.91 1pdyA1 PRO 296 HB3 -1.03 0.05 -0.06 -0.04 2.02 0.94 1pdyA1 PRO 296 HG2 -1.35 0.00 -0.08 -0.04 2.03 0.56 1pdyA1 PRO 296 HG3 -0.66 0.18 -0.06 -0.04 2.03 1.45 1pdyA1 PRO 296 HD2 -1.00 0.06 0.04 -0.04 3.68 2.73 1pdyA1 PRO 296 HD3 -0.46 0.19 -0.45 -0.04 3.65 2.89 1pdyA1 PHE 297 H -0.95 0.10 -0.42 -0.55 8.34 6.52 1pdyA1 PHE 297 HA -0.47 0.21 0.69 -0.75 4.62 4.30 1pdyA1 PHE 297 HB2 -1.22 0.06 -0.14 -0.04 3.15 1.80 1pdyA1 PHE 297 HB3 -0.31 -0.11 0.06 -0.04 3.06 2.66 1pdyA1 PHE 297 HD2 -0.83 -0.04 -0.14 -0.04 7.28 6.22 1pdyA1 PHE 297 HE2 -0.25 0.09 -0.05 -0.04 7.38 7.12 1pdyA1 PHE 297 HZ -0.02 -0.01 -0.06 -0.04 7.32 7.19 1pdyA1 ASP 298 H 0.18 0.15 0.01 -0.55 8.40 8.19 1pdyA1 ASP 298 HA 0.04 0.06 0.29 -0.75 4.63 4.26 1pdyA1 ASP 298 HB2 -0.50 0.15 0.02 -0.04 2.71 2.34 1pdyA1 ASP 298 HB3 -0.28 -0.10 0.02 -0.04 2.70 2.30 1pdyA1 GLN 299 H 0.03 0.17 0.10 -0.55 8.47 8.23 1pdyA1 GLN 299 HA -0.10 0.02 0.20 -0.75 4.36 3.72 1pdyA1 GLN 299 HB2 -0.09 0.22 -0.08 -0.04 2.15 2.16 1pdyA1 GLN 299 HB3 -0.00 -0.15 -0.06 -0.04 2.02 1.76 1pdyA1 GLN 299 HG2 0.00 -0.09 -0.00 -0.04 2.40 2.27 1pdyA1 GLN 299 HG3 -0.02 0.08 -0.28 -0.04 2.39 2.13 1pdyA1 GLN 299 HE21 0.00 0.01 0.00 -0.04 6.97 6.94 1pdyA1 GLN 299 HE22 0.01 0.00 -0.01 -0.04 7.69 7.66 1pdyA1 ASP 300 H -0.11 -0.11 -0.94 -0.55 8.40 6.70 1pdyA1 ASP 300 HA -0.68 0.27 0.78 -0.75 4.63 4.25 1pdyA1 ASP 300 HB2 0.00 -0.04 -0.08 -0.04 2.71 2.56 1pdyA1 ASP 300 HB3 0.04 0.02 0.14 -0.04 2.70 2.86 1pdyA1 ASP 301 H -0.04 0.58 -0.14 -0.55 8.40 8.26 1pdyA1 ASP 301 HA 0.05 0.17 0.71 -0.75 4.63 4.81 1pdyA1 ASP 301 HB2 -0.16 -0.05 0.07 -0.04 2.71 2.54 1pdyA1 ASP 301 HB3 0.08 0.02 0.18 -0.04 2.70 2.94 1pdyA1 TRP 302 H 0.09 0.43 -0.54 -0.55 7.97 7.40 1pdyA1 TRP 302 HA 0.12 0.07 0.24 -0.75 4.62 4.30 1pdyA1 TRP 302 HB2 0.03 -0.03 0.06 -0.04 3.23 3.25 1pdyA1 TRP 302 HB3 0.02 0.10 -0.06 -0.04 3.23 3.25 1pdyA1 TRP 302 HD1 0.02 0.05 0.04 -0.04 7.22 7.28 1pdyA1 TRP 302 HE1 -0.02 0.02 0.04 -0.04 10.20 10.19 1pdyA1 TRP 302 HE3 -0.15 -0.02 -0.07 -0.04 7.59 7.31 1pdyA1 TRP 302 HZ2 -0.10 0.02 0.03 -0.04 7.44 7.34 1pdyA1 TRP 302 HZ3 -0.21 -0.05 -0.09 -0.04 7.13 6.73 1pdyA1 TRP 302 HH2 -0.14 0.11 -0.01 -0.04 7.19 7.11 1pdyA1 GLU 303 H 0.25 0.11 -0.15 -0.55 8.60 8.27 1pdyA1 GLU 303 HA 0.12 0.16 0.34 -0.75 4.29 4.15 1pdyA1 GLU 303 HB2 0.10 0.03 0.09 -0.04 2.09 2.27 1pdyA1 GLU 303 HB3 0.05 -0.08 0.03 -0.04 1.99 1.95 1pdyA1 GLU 303 HG2 0.01 0.00 -0.14 -0.04 2.34 2.17 1pdyA1 GLU 303 HG3 0.04 0.07 0.03 -0.04 2.34 2.45 1pdyA1 THR 304 H -0.06 0.12 -0.25 -0.55 8.28 7.55 1pdyA1 THR 304 HA -0.27 0.10 0.47 -0.75 4.39 3.93 1pdyA1 THR 304 HB -1.33 0.04 -0.03 -0.04 4.32 2.95 1pdyA1 THR 304 HG23 -0.69 -0.00 -0.06 -0.04 1.22 0.43 1pdyA1 TRP 305 H 0.18 0.28 -0.27 -0.55 7.97 7.60 1pdyA1 TRP 305 HA 0.05 -0.05 0.38 -0.75 4.62 4.25 1pdyA1 TRP 305 HB2 0.09 0.14 0.23 -0.04 3.23 3.64 1pdyA1 TRP 305 HB3 0.08 0.26 0.08 -0.04 3.23 3.61 1pdyA1 TRP 305 HD1 -0.14 0.16 -0.53 -0.04 7.22 6.67 1pdyA1 TRP 305 HE1 -0.15 0.23 -0.53 -0.04 10.20 9.70 1pdyA1 TRP 305 HE3 -0.02 0.48 0.01 -0.04 7.59 8.03 1pdyA1 TRP 305 HZ2 -0.12 -0.07 -0.08 -0.04 7.44 7.13 1pdyA1 TRP 305 HZ3 -0.11 0.05 -0.28 -0.04 7.13 6.74 1pdyA1 TRP 305 HH2 -0.11 -0.11 0.18 -0.04 7.19 7.11 1pdyA1 SER 306 H 0.26 0.50 -0.01 -0.55 8.46 8.66 1pdyA1 SER 306 HA 0.15 0.28 0.33 -0.75 4.49 4.49 1pdyA1 SER 306 HB2 0.09 -0.06 0.08 -0.04 3.95 4.02 1pdyA1 SER 306 HB3 0.08 0.07 0.01 -0.04 3.93 4.05 1pdyA1 LYS 307 H 0.01 0.39 -0.17 -0.55 8.42 8.09 1pdyA1 LYS 307 HA 0.01 0.04 0.36 -0.75 4.32 3.98 1pdyA1 LYS 307 HB2 -0.09 0.02 0.12 -0.04 1.87 1.88 1pdyA1 LYS 307 HB3 -0.02 -0.03 -0.00 -0.04 1.79 1.69 1pdyA1 LYS 307 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.44 1pdyA1 LYS 307 HG3 -0.03 0.40 0.11 -0.04 1.46 1.90 1pdyA1 LYS 307 HD2 -0.09 -0.07 -0.03 -0.04 1.69 1.46 1pdyA1 LYS 307 HD3 -0.03 0.01 -0.02 -0.04 1.68 1.60 1pdyA1 LYS 307 HE2 -0.04 -0.10 -0.25 -0.04 2.99 2.56 1pdyA1 LYS 307 HE3 -0.03 -0.07 -0.06 -0.04 2.99 2.78 1pdyA1 MET 308 H -0.02 0.48 -0.22 -0.55 8.47 8.16 1pdyA1 MET 308 HA 0.05 0.02 0.40 -0.75 4.52 4.24 1pdyA1 MET 308 HB2 0.16 -0.05 0.09 -0.04 2.15 2.30 1pdyA1 MET 308 HB3 0.10 0.09 0.07 -0.04 2.03 2.25 1pdyA1 MET 308 HG2 0.04 0.04 -0.17 -0.04 2.63 2.51 1pdyA1 MET 308 HG3 0.12 -0.01 -0.01 -0.04 2.56 2.62 1pdyA1 MET 308 HE3 -0.11 -0.01 -0.10 -0.04 2.10 1.85 1pdyA1 THR 309 H 0.09 0.63 -0.04 -0.55 8.28 8.41 1pdyA1 THR 309 HA 0.03 -0.05 0.42 -0.75 4.39 4.04 1pdyA1 THR 309 HB 0.09 0.20 0.09 -0.04 4.32 4.66 1pdyA1 THR 309 HG23 0.01 -0.02 -0.22 -0.04 1.22 0.94 1pdyA1 SER 310 H 0.05 0.64 -0.19 -0.55 8.46 8.41 1pdyA1 SER 310 HA 0.03 0.02 0.31 -0.75 4.49 4.10 1pdyA1 SER 310 HB2 0.03 0.08 0.17 -0.04 3.95 4.19 1pdyA1 SER 310 HB3 0.02 -0.10 0.00 -0.04 3.93 3.81 1pdyA1 GLY 311 H 0.03 0.35 -0.22 -0.55 8.43 8.04 1pdyA1 GLY 311 HA2 0.02 0.21 0.94 -0.51 4.01 4.66 1pdyA1 GLY 311 HA3 0.02 -0.07 0.35 -0.51 4.01 3.80 1pdyA1 THR 312 H 0.02 0.23 -0.14 -0.55 8.28 7.84 1pdyA1 THR 312 HA 0.02 0.28 1.27 -0.75 4.39 5.21 1pdyA1 THR 312 HB 0.02 -0.08 0.02 -0.04 4.32 4.24 1pdyA1 THR 312 HG23 0.04 -0.01 -0.19 -0.04 1.22 1.01 1pdyA1 THR 313 H 0.01 0.16 0.09 -0.55 8.28 7.99 1pdyA1 THR 313 HA -0.00 0.05 0.35 -0.75 4.39 4.04 1pdyA1 THR 313 HB 0.00 -0.03 0.14 -0.04 4.32 4.39 1pdyA1 THR 313 HG23 0.01 -0.02 -0.20 -0.04 1.22 0.96 1pdyA1 ILE 314 H 0.00 -0.01 -0.72 -0.55 8.25 6.98 1pdyA1 ILE 314 HA 0.01 0.21 0.77 -0.75 4.18 4.41 1pdyA1 ILE 314 HB 0.02 -0.09 -0.13 -0.04 1.89 1.65 1pdyA1 ILE 314 HG12 0.00 0.03 -0.16 -0.04 1.49 1.32 1pdyA1 ILE 314 HG13 -0.02 -0.05 -0.53 -0.04 1.21 0.57 1pdyA1 ILE 314 HG23 0.03 0.06 0.00 -0.04 0.93 0.98 1pdyA1 ILE 314 HD13 -0.03 -0.03 -0.21 -0.04 0.88 0.57 1pdyA1 GLN 315 H 0.01 0.46 0.12 -0.55 8.47 8.52 1pdyA1 GLN 315 HA -0.06 0.14 0.55 -0.75 4.36 4.24 1pdyA1 GLN 315 HB2 -0.05 0.11 0.07 -0.04 2.15 2.24 1pdyA1 GLN 315 HB3 0.05 0.05 0.27 -0.04 2.02 2.35 1pdyA1 GLN 315 HG2 -0.01 -0.21 -0.39 -0.04 2.40 1.76 1pdyA1 GLN 315 HG3 -0.06 0.03 -0.20 -0.04 2.39 2.12 1pdyA1 GLN 315 HE21 0.25 0.04 -0.20 -0.04 6.97 7.02 1pdyA1 GLN 315 HE22 0.13 -0.13 -0.17 -0.04 7.69 7.48 1pdyA1 ILE 316 H -0.08 0.23 0.09 -0.55 8.25 7.94 1pdyA1 ILE 316 HA -0.05 0.26 0.90 -0.75 4.18 4.54 1pdyA1 ILE 316 HB -0.01 -0.12 0.21 -0.04 1.89 1.93 1pdyA1 ILE 316 HG12 -0.03 0.17 -0.24 -0.04 1.49 1.36 1pdyA1 ILE 316 HG13 0.01 0.05 -0.18 -0.04 1.21 1.06 1pdyA1 ILE 316 HG23 0.19 0.00 -0.04 -0.04 0.93 1.05 1pdyA1 ILE 316 HD13 -0.09 0.03 -0.23 -0.04 0.88 0.56 1pdyA1 VAL 317 H -0.01 0.54 0.10 -0.55 8.24 8.32 1pdyA1 VAL 317 HA -0.05 0.29 0.84 -0.75 4.13 4.45 1pdyA1 VAL 317 HB 0.01 -0.20 -0.03 -0.04 2.12 1.87 1pdyA1 VAL 317 HG13 0.02 0.01 -0.33 -0.04 0.97 0.63 1pdyA1 VAL 317 HG23 -0.00 0.04 -0.32 -0.04 0.95 0.63 1pdyA1 GLY 318 H -0.07 0.82 0.35 -0.55 8.43 8.98 1pdyA1 GLY 318 HA2 0.00 -0.01 0.84 -0.51 4.01 4.34 1pdyA1 GLY 318 HA3 -0.18 0.13 0.33 -0.51 4.01 3.78 1pdyA1 ASP 319 H 0.05 -0.02 0.16 -0.55 8.40 8.05 1pdyA1 ASP 319 HA 0.04 0.29 0.89 -0.75 4.63 5.10 1pdyA1 ASP 319 HB2 0.05 0.10 -0.10 -0.04 2.71 2.72 1pdyA1 ASP 319 HB3 0.05 -0.18 0.20 -0.04 2.70 2.74 1pdyA1 ASP 320 H 0.05 0.16 0.20 -0.55 8.40 8.26 1pdyA1 ASP 320 HA 0.03 0.13 0.43 -0.75 4.63 4.47 1pdyA1 ASP 320 HB2 0.05 -0.08 0.15 -0.04 2.71 2.79 1pdyA1 ASP 320 HB3 0.02 0.07 0.03 -0.04 2.70 2.78 1pdyA1 LEU 321 H -0.06 -0.18 -0.24 -0.55 8.37 7.34 1pdyA1 LEU 321 HA -0.33 0.21 0.51 -0.75 4.35 3.99 1pdyA1 LEU 321 HB2 -0.74 -0.04 0.03 -0.04 1.64 0.85 1pdyA1 LEU 321 HB3 -0.52 -0.19 0.04 -0.04 1.64 0.93 1pdyA1 LEU 321 HG -0.52 0.09 -0.33 -0.04 1.64 0.84 1pdyA1 LEU 321 HD13 -1.85 0.06 -0.09 -0.04 0.93 -1.00 1pdyA1 LEU 321 HD23 -1.54 0.00 -0.17 -0.04 0.89 -0.85 1pdyA1 THR 322 H -0.06 -0.05 -0.34 -0.55 8.28 7.27 1pdyA1 THR 322 HA 0.03 0.27 0.72 -0.75 4.39 4.65 1pdyA1 THR 322 HB 0.12 -0.03 -0.11 -0.04 4.32 4.25 1pdyA1 THR 322 HG23 0.23 0.03 -0.25 -0.04 1.22 1.18 1pdyA1 VAL 323 H 0.03 0.66 0.02 -0.55 8.24 8.41 1pdyA1 VAL 323 HA 0.05 0.01 0.28 -0.75 4.13 3.72 1pdyA1 VAL 323 HB 0.07 -0.02 0.08 -0.04 2.12 2.21 1pdyA1 VAL 323 HG13 0.08 0.00 0.01 -0.04 0.97 1.01 1pdyA1 VAL 323 HG23 0.15 -0.02 -0.31 -0.04 0.95 0.74 1pdyA1 THR 324 H 0.07 0.10 -0.28 -0.55 8.28 7.61 1pdyA1 THR 324 HA 0.07 0.03 0.17 -0.75 4.39 3.91 1pdyA1 THR 324 HB 0.05 0.08 -0.07 -0.04 4.32 4.33 1pdyA1 THR 324 HG23 0.05 0.01 0.04 -0.04 1.22 1.29 1pdyA1 ASN 325 H 0.04 0.62 -0.41 -0.55 8.53 8.24 1pdyA1 ASN 325 HA 0.02 0.22 0.89 -0.75 4.76 5.14 1pdyA1 ASN 325 HB2 0.05 0.21 -0.05 -0.04 2.88 3.05 1pdyA1 ASN 325 HB3 0.01 -0.01 0.12 -0.04 2.79 2.87 1pdyA1 ASN 325 HD21 0.05 -0.06 0.06 -0.04 7.03 7.03 1pdyA1 ASN 325 HD22 0.09 0.42 0.09 -0.04 7.74 8.30 1pdyA1 PRO 326 HA -0.06 0.07 0.29 -0.51 4.44 4.23 1pdyA1 PRO 326 HB2 -0.04 0.07 -0.02 -0.04 2.28 2.24 1pdyA1 PRO 326 HB3 -0.04 0.07 0.06 -0.04 2.02 2.07 1pdyA1 PRO 326 HG2 -0.02 -0.05 0.10 -0.04 2.03 2.02 1pdyA1 PRO 326 HG3 -0.01 0.08 0.08 -0.04 2.03 2.14 1pdyA1 PRO 326 HD2 0.00 0.16 0.29 -0.04 3.68 4.10 1pdyA1 PRO 326 HD3 -0.00 0.20 0.19 -0.04 3.65 4.00 1pdyA1 LYS 327 H -0.03 0.15 -0.22 -0.55 8.42 7.77 1pdyA1 LYS 327 HA -0.05 0.11 0.44 -0.75 4.32 4.05 1pdyA1 LYS 327 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 1pdyA1 LYS 327 HB3 -0.04 0.04 0.06 -0.04 1.79 1.80 1pdyA1 LYS 327 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.44 1pdyA1 LYS 327 HG3 -0.01 0.05 0.03 -0.04 1.46 1.49 1pdyA1 LYS 327 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 1pdyA1 LYS 327 HD3 -0.03 -0.06 -0.08 -0.04 1.68 1.47 1pdyA1 LYS 327 HE2 -0.01 0.02 0.01 -0.04 2.99 2.96 1pdyA1 LYS 327 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.94 1pdyA1 ARG 328 H -0.03 0.16 -0.12 -0.55 8.46 7.91 1pdyA1 ARG 328 HA 0.03 0.03 0.40 -0.75 4.34 4.04 1pdyA1 ARG 328 HB2 0.00 0.25 0.19 -0.04 1.90 2.30 1pdyA1 ARG 328 HB3 0.04 0.09 0.14 -0.04 1.80 2.03 1pdyA1 ARG 328 HG2 -0.17 -0.11 0.03 -0.04 1.67 1.38 1pdyA1 ARG 328 HG3 -0.16 0.00 -0.07 -0.04 1.67 1.40 1pdyA1 ARG 328 HD2 -0.16 -0.05 0.01 -0.04 3.22 2.98 1pdyA1 ARG 328 HD3 -1.15 -0.03 -0.02 -0.04 3.22 1.98 1pdyA1 ILE 329 H -0.01 0.54 -0.18 -0.55 8.25 8.05 1pdyA1 ILE 329 HA 0.09 -0.03 0.32 -0.75 4.18 3.81 1pdyA1 ILE 329 HB -0.12 0.06 0.01 -0.04 1.89 1.81 1pdyA1 ILE 329 HG12 0.09 -0.08 -0.12 -0.04 1.49 1.35 1pdyA1 ILE 329 HG13 0.02 0.17 -0.22 -0.04 1.21 1.14 1pdyA1 ILE 329 HG23 -0.50 0.02 -0.22 -0.04 0.93 0.19 1pdyA1 ILE 329 HD13 -0.01 -0.01 -0.25 -0.04 0.88 0.57 1pdyA1 THR 330 H -0.09 0.57 -0.19 -0.55 8.28 8.02 1pdyA1 THR 330 HA -0.18 0.06 0.35 -0.75 4.39 3.88 1pdyA1 THR 330 HB -0.09 0.10 0.22 -0.04 4.32 4.51 1pdyA1 THR 330 HG23 -0.10 -0.01 -0.05 -0.04 1.22 1.01 1pdyA1 THR 331 H -0.09 0.46 -0.12 -0.55 8.28 7.97 1pdyA1 THR 331 HA -0.23 0.01 0.32 -0.75 4.39 3.74 1pdyA1 THR 331 HB -0.18 0.11 0.14 -0.04 4.32 4.34 1pdyA1 THR 331 HG23 -0.85 -0.02 -0.06 -0.04 1.22 0.25 1pdyA1 ALA 332 H 0.09 0.57 -0.18 -0.55 8.40 8.33 1pdyA1 ALA 332 HA 0.20 -0.07 0.32 -0.75 4.34 4.03 1pdyA1 ALA 332 HB3 0.51 0.01 -0.01 -0.04 1.41 1.88 1pdyA1 VAL 333 H 0.02 0.46 -0.39 -0.55 8.24 7.79 1pdyA1 VAL 333 HA 0.34 0.07 0.46 -0.75 4.13 4.25 1pdyA1 VAL 333 HB -0.16 0.12 0.25 -0.04 2.12 2.29 1pdyA1 VAL 333 HG13 -0.12 0.01 -0.07 -0.04 0.97 0.74 1pdyA1 VAL 333 HG23 -0.76 0.09 -0.03 -0.04 0.95 0.20 1pdyA1 GLU 334 H -0.07 0.60 0.07 -0.55 8.60 8.66 1pdyA1 GLU 334 HA -0.04 0.04 0.36 -0.75 4.29 3.89 1pdyA1 GLU 334 HB2 -0.15 0.00 0.10 -0.04 2.09 2.00 1pdyA1 GLU 334 HB3 -0.09 -0.06 0.05 -0.04 1.99 1.86 1pdyA1 GLU 334 HG2 -0.10 0.02 0.10 -0.04 2.34 2.32 1pdyA1 GLU 334 HG3 -0.13 -0.03 -0.12 -0.04 2.34 2.02 1pdyA1 LYS 335 H -0.11 0.59 -0.13 -0.55 8.42 8.21 1pdyA1 LYS 335 HA -0.05 0.09 0.54 -0.75 4.32 4.14 1pdyA1 LYS 335 HB2 -0.14 -0.02 -0.00 -0.04 1.87 1.66 1pdyA1 LYS 335 HB3 -0.03 -0.09 0.04 -0.04 1.79 1.67 1pdyA1 LYS 335 HG2 -0.24 -0.01 -0.03 -0.04 1.46 1.14 1pdyA1 LYS 335 HG3 -0.40 0.11 0.02 -0.04 1.46 1.15 1pdyA1 LYS 335 HD2 -1.44 -0.02 -0.11 -0.04 1.69 0.08 1pdyA1 LYS 335 HD3 -0.39 -0.11 -0.06 -0.04 1.68 1.08 1pdyA1 LYS 335 HE2 -0.83 0.03 -0.03 -0.04 2.99 2.13 1pdyA1 LYS 335 HE3 -1.44 -0.07 -0.03 -0.04 2.99 1.41 1pdyA1 LYS 336 H 0.10 0.40 -0.65 -0.55 8.42 7.71 1pdyA1 LYS 336 HA 0.19 0.12 0.36 -0.75 4.32 4.23 1pdyA1 LYS 336 HB2 0.07 0.05 -0.07 -0.04 1.87 1.88 1pdyA1 LYS 336 HB3 0.08 -0.03 0.15 -0.04 1.79 1.95 1pdyA1 LYS 336 HG2 0.09 0.11 0.04 -0.04 1.46 1.66 1pdyA1 LYS 336 HG3 0.05 0.07 -0.23 -0.04 1.46 1.31 1pdyA1 LYS 336 HD2 0.05 -0.01 -0.00 -0.04 1.69 1.69 1pdyA1 LYS 336 HD3 0.04 -0.03 -0.01 -0.04 1.68 1.64 1pdyA1 LYS 336 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.90 1pdyA1 LYS 336 HE3 0.04 0.01 -0.06 -0.04 2.99 2.94 1pdyA1 ALA 337 H 0.19 0.44 -0.16 -0.55 8.40 8.32 1pdyA1 ALA 337 HA 0.26 0.04 0.21 -0.75 4.34 4.09 1pdyA1 ALA 337 HB3 0.29 -0.06 -0.02 -0.04 1.41 1.57 1pdyA1 CYS 338 H -0.05 0.33 -0.16 -0.55 8.50 8.07 1pdyA1 CYS 338 HA -0.02 0.15 0.46 -0.75 4.58 4.42 1pdyA1 CYS 338 HB2 -0.23 0.16 0.10 -0.04 2.97 2.96 1pdyA1 CYS 338 HB3 -0.02 0.00 -0.26 -0.04 2.97 2.66 1pdyA1 LYS 339 H -0.39 0.37 0.29 -0.55 8.42 8.13 1pdyA1 LYS 339 HA -1.01 0.27 0.87 -0.75 4.32 3.70 1pdyA1 LYS 339 HB2 -0.15 0.11 0.14 -0.04 1.87 1.94 1pdyA1 LYS 339 HB3 -0.17 0.09 -0.14 -0.04 1.79 1.53 1pdyA1 LYS 339 HG2 -0.16 -0.19 0.17 -0.04 1.46 1.25 1pdyA1 LYS 339 HG3 -0.14 -0.02 -0.07 -0.04 1.46 1.19 1pdyA1 LYS 339 HD2 -0.06 0.20 0.11 -0.04 1.69 1.89 1pdyA1 LYS 339 HD3 -0.06 0.06 -0.05 -0.04 1.68 1.59 1pdyA1 LYS 339 HE2 -0.05 0.03 -0.07 -0.04 2.99 2.86 1pdyA1 LYS 339 HE3 -0.04 -0.18 0.01 -0.04 2.99 2.73 1pdyA1 CYS 340 H -0.65 0.17 0.20 -0.55 8.50 7.66 1pdyA1 CYS 340 HA 0.00 0.30 0.75 -0.75 4.58 4.89 1pdyA1 CYS 340 HB2 -0.08 0.14 -0.28 -0.04 2.97 2.71 1pdyA1 CYS 340 HB3 -0.08 -0.17 -0.21 -0.04 2.97 2.47 1pdyA1 LEU 341 H 0.23 0.82 0.25 -0.55 8.37 9.13 1pdyA1 LEU 341 HA 0.18 0.06 0.94 -0.75 4.35 4.77 1pdyA1 LEU 341 HB2 0.59 0.05 -0.01 -0.04 1.64 2.23 1pdyA1 LEU 341 HB3 0.27 0.09 0.13 -0.04 1.64 2.08 1pdyA1 LEU 341 HG 0.15 0.04 -0.49 -0.04 1.64 1.30 1pdyA1 LEU 341 HD13 0.22 -0.04 -0.06 -0.04 0.93 1.02 1pdyA1 LEU 341 HD23 0.12 0.01 -0.21 -0.04 0.89 0.76 1pdyA1 LEU 342 H 0.08 0.44 0.26 -0.55 8.37 8.61 1pdyA1 LEU 342 HA 0.06 0.25 0.75 -0.75 4.35 4.66 1pdyA1 LEU 342 HB2 0.04 -0.05 -0.02 -0.04 1.64 1.58 1pdyA1 LEU 342 HB3 0.06 -0.10 0.22 -0.04 1.64 1.78 1pdyA1 LEU 342 HG 0.05 0.05 -0.18 -0.04 1.64 1.51 1pdyA1 LEU 342 HD13 0.02 0.04 -0.10 -0.04 0.93 0.86 1pdyA1 LEU 342 HD23 0.05 -0.04 -0.08 -0.04 0.89 0.77 1pdyA1 LEU 343 H 0.07 0.76 0.18 -0.55 8.37 8.83 1pdyA1 LEU 343 HA 0.08 0.10 0.81 -0.75 4.35 4.59 1pdyA1 LEU 343 HB2 0.10 0.11 -0.12 -0.04 1.64 1.69 1pdyA1 LEU 343 HB3 0.06 -0.08 0.09 -0.04 1.64 1.67 1pdyA1 LEU 343 HG 0.07 -0.14 -0.25 -0.04 1.64 1.27 1pdyA1 LEU 343 HD13 0.10 0.02 -0.05 -0.04 0.93 0.96 1pdyA1 LEU 343 HD23 0.05 0.01 -0.12 -0.04 0.89 0.80 1pdyA1 LYS 344 H 0.06 0.27 0.04 -0.55 8.42 8.24 1pdyA1 LYS 344 HA 0.06 0.31 0.84 -0.75 4.32 4.78 1pdyA1 LYS 344 HB2 0.05 -0.01 0.07 -0.04 1.87 1.94 1pdyA1 LYS 344 HB3 0.05 -0.08 -0.04 -0.04 1.79 1.68 1pdyA1 LYS 344 HG2 0.07 0.20 -0.16 -0.04 1.46 1.53 1pdyA1 LYS 344 HG3 0.06 -0.02 -0.39 -0.04 1.46 1.08 1pdyA1 LYS 344 HD2 0.05 -0.05 -0.10 -0.04 1.69 1.54 1pdyA1 LYS 344 HD3 0.05 -0.02 -0.09 -0.04 1.68 1.58 1pdyA1 LYS 344 HE2 0.08 0.18 -0.05 -0.04 2.99 3.16 1pdyA1 LYS 344 HE3 0.07 -0.01 -0.11 -0.04 2.99 2.90 1pdyA1 VAL 345 H 0.07 0.29 0.01 -0.55 8.24 8.06 1pdyA1 VAL 345 HA 0.06 0.11 0.36 -0.75 4.13 3.90 1pdyA1 VAL 345 HB 0.05 0.01 -0.09 -0.04 2.12 2.05 1pdyA1 VAL 345 HG13 0.16 0.03 -0.03 -0.04 0.97 1.09 1pdyA1 VAL 345 HG23 0.07 0.02 -0.00 -0.04 0.95 1.00 1pdyA1 ASN 346 H 0.03 0.15 -0.22 -0.55 8.53 7.94 1pdyA1 ASN 346 HA -0.00 0.07 0.33 -0.75 4.76 4.40 1pdyA1 ASN 346 HB2 -0.01 0.02 -0.02 -0.04 2.88 2.83 1pdyA1 ASN 346 HB3 -0.01 -0.03 -0.02 -0.04 2.79 2.70 1pdyA1 ASN 346 HD21 -0.00 0.32 -0.37 -0.04 7.03 6.93 1pdyA1 ASN 346 HD22 -0.02 0.08 -0.37 -0.04 7.74 7.39 1pdyA1 GLN 347 H 0.03 0.35 -0.58 -0.55 8.47 7.73 1pdyA1 GLN 347 HA 0.02 0.09 0.54 -0.75 4.36 4.25 1pdyA1 GLN 347 HB2 0.04 -0.11 0.02 -0.04 2.15 2.05 1pdyA1 GLN 347 HB3 0.04 0.13 -0.05 -0.04 2.02 2.10 1pdyA1 GLN 347 HG2 0.04 0.28 -0.16 -0.04 2.40 2.53 1pdyA1 GLN 347 HG3 0.03 -0.04 0.06 -0.04 2.39 2.40 1pdyA1 GLN 347 HE21 0.04 -0.04 -0.06 -0.04 6.97 6.87 1pdyA1 GLN 347 HE22 0.03 0.01 -0.02 -0.04 7.69 7.66 1pdyA1 ILE 348 H 0.03 0.18 -0.08 -0.55 8.25 7.82 1pdyA1 ILE 348 HA 0.02 0.20 0.85 -0.75 4.18 4.50 1pdyA1 ILE 348 HB 0.03 0.26 0.11 -0.04 1.89 2.25 1pdyA1 ILE 348 HG12 0.02 -0.01 -0.02 -0.04 1.49 1.43 1pdyA1 ILE 348 HG13 0.01 -0.12 -0.01 -0.04 1.21 1.04 1pdyA1 ILE 348 HG23 0.03 -0.06 -0.00 -0.04 0.93 0.86 1pdyA1 ILE 348 HD13 0.02 0.05 0.18 -0.04 0.88 1.09 1pdyA1 GLY 349 H 0.01 0.46 0.13 -0.55 8.43 8.49 1pdyA1 GLY 349 HA2 -0.01 -0.02 0.25 -0.51 4.01 3.72 1pdyA1 GLY 349 HA3 -0.00 0.20 0.57 -0.51 4.01 4.27 1pdyA1 SER 350 H 0.01 0.24 -0.06 -0.55 8.46 8.11 1pdyA1 SER 350 HA -0.02 0.15 0.51 -0.75 4.49 4.39 1pdyA1 SER 350 HB2 0.00 -0.06 0.12 -0.04 3.95 3.97 1pdyA1 SER 350 HB3 0.00 0.21 -0.23 -0.04 3.93 3.87 1pdyA1 VAL 351 H -0.00 0.21 0.07 -0.55 8.24 7.97 1pdyA1 VAL 351 HA 0.07 0.11 0.50 -0.75 4.13 4.05 1pdyA1 VAL 351 HB 0.03 0.01 0.06 -0.04 2.12 2.18 1pdyA1 VAL 351 HG13 0.13 0.03 -0.16 -0.04 0.97 0.92 1pdyA1 VAL 351 HG23 -0.02 0.01 -0.14 -0.04 0.95 0.76 1pdyA1 THR 352 H 0.02 0.11 -0.06 -0.55 8.28 7.80 1pdyA1 THR 352 HA 0.02 0.19 0.40 -0.75 4.39 4.25 1pdyA1 THR 352 HB 0.01 0.11 -0.01 -0.04 4.32 4.39 1pdyA1 THR 352 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 1pdyA1 GLU 353 H 0.02 0.04 -0.30 -0.55 8.60 7.81 1pdyA1 GLU 353 HA 0.01 0.11 0.31 -0.75 4.29 3.97 1pdyA1 GLU 353 HB2 0.02 -0.06 -0.02 -0.04 2.09 1.98 1pdyA1 GLU 353 HB3 0.01 0.09 -0.03 -0.04 1.99 2.02 1pdyA1 GLU 353 HG2 0.00 0.05 -0.00 -0.04 2.34 2.35 1pdyA1 GLU 353 HG3 0.01 -0.10 -0.04 -0.04 2.34 2.17 1pdyA1 SER 354 H 0.04 0.30 -0.35 -0.55 8.46 7.91 1pdyA1 SER 354 HA 0.05 0.03 0.39 -0.75 4.49 4.21 1pdyA1 SER 354 HB2 0.07 0.15 0.13 -0.04 3.95 4.27 1pdyA1 SER 354 HB3 0.07 -0.05 -0.04 -0.04 3.93 3.87 1pdyA1 ILE 355 H 0.05 0.43 -0.21 -0.55 8.25 7.97 1pdyA1 ILE 355 HA 0.09 0.04 0.43 -0.75 4.18 3.98 1pdyA1 ILE 355 HB 0.03 0.03 0.17 -0.04 1.89 2.08 1pdyA1 ILE 355 HG12 0.02 0.01 -0.01 -0.04 1.49 1.47 1pdyA1 ILE 355 HG13 0.05 0.02 0.03 -0.04 1.21 1.27 1pdyA1 ILE 355 HG23 0.05 0.03 -0.17 -0.04 0.93 0.80 1pdyA1 ILE 355 HD13 0.00 -0.02 -0.11 -0.04 0.88 0.72 1pdyA1 ASP 356 H 0.03 0.62 -0.08 -0.55 8.40 8.43 1pdyA1 ASP 356 HA 0.01 0.08 0.39 -0.75 4.63 4.36 1pdyA1 ASP 356 HB2 0.00 0.02 0.13 -0.04 2.71 2.82 1pdyA1 ASP 356 HB3 -0.02 -0.02 -0.03 -0.04 2.70 2.60 1pdyA1 ALA 357 H 0.03 0.66 -0.14 -0.55 8.40 8.41 1pdyA1 ALA 357 HA -0.02 -0.04 0.31 -0.75 4.34 3.84 1pdyA1 ALA 357 HB3 0.04 0.02 0.05 -0.04 1.41 1.47 1pdyA1 HIS 358 H 0.15 0.53 -0.24 -0.55 8.41 8.30 1pdyA1 HIS 358 HA 0.04 -0.04 0.37 -0.75 4.63 4.24 1pdyA1 HIS 358 HB2 0.05 -0.12 0.05 -0.04 3.26 3.21 1pdyA1 HIS 358 HB3 0.05 0.13 0.19 -0.04 3.20 3.52 1pdyA1 HIS 358 HD2 0.10 0.04 -0.04 -0.04 6.97 7.03 1pdyA1 HIS 358 HE1 0.07 0.11 -0.07 -0.04 7.75 7.83 1pdyA1 LEU 359 H 0.09 0.69 -0.02 -0.55 8.37 8.59 1pdyA1 LEU 359 HA -0.23 0.04 0.35 -0.75 4.35 3.76 1pdyA1 LEU 359 HB2 -0.02 0.00 0.15 -0.04 1.64 1.73 1pdyA1 LEU 359 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.53 1pdyA1 LEU 359 HG 0.15 0.15 0.09 -0.04 1.64 1.99 1pdyA1 LEU 359 HD13 -0.03 -0.03 -0.02 -0.04 0.93 0.82 1pdyA1 LEU 359 HD23 0.02 0.02 0.05 -0.04 0.89 0.94 1pdyA1 LEU 360 H -0.10 0.57 -0.38 -0.55 8.37 7.92 1pdyA1 LEU 360 HA -0.16 0.00 0.38 -0.75 4.35 3.81 1pdyA1 LEU 360 HB2 -0.12 -0.01 0.04 -0.04 1.64 1.51 1pdyA1 LEU 360 HB3 -0.16 0.16 0.13 -0.04 1.64 1.73 1pdyA1 LEU 360 HG -0.32 0.01 -0.30 -0.04 1.64 0.99 1pdyA1 LEU 360 HD13 -0.18 -0.01 -0.02 -0.04 0.93 0.68 1pdyA1 LEU 360 HD23 -0.14 -0.04 -0.04 -0.04 0.89 0.63 1pdyA1 ALA 361 H -0.21 0.47 -0.07 -0.55 8.40 8.05 1pdyA1 ALA 361 HA -0.76 -0.03 0.30 -0.75 4.34 3.10 1pdyA1 ALA 361 HB3 0.04 0.01 0.03 -0.04 1.41 1.45 1pdyA1 LYS 362 H -0.27 0.58 -0.18 -0.55 8.42 8.00 1pdyA1 LYS 362 HA -0.04 0.26 0.23 -0.75 4.32 4.02 1pdyA1 LYS 362 HB2 -0.39 -0.01 -0.00 -0.04 1.87 1.43 1pdyA1 LYS 362 HB3 -0.19 0.02 0.04 -0.04 1.79 1.61 1pdyA1 LYS 362 HG2 -0.01 -0.03 -0.11 -0.04 1.46 1.27 1pdyA1 LYS 362 HG3 0.02 0.09 0.01 -0.04 1.46 1.53 1pdyA1 LYS 362 HD2 0.21 0.02 -0.05 -0.04 1.69 1.84 1pdyA1 LYS 362 HD3 0.07 -0.02 -0.06 -0.04 1.68 1.63 1pdyA1 LYS 362 HE2 0.31 -0.03 -0.03 -0.04 2.99 3.20 1pdyA1 LYS 362 HE3 0.10 -0.02 -0.04 -0.04 2.99 2.98 1pdyA1 LYS 363 H -0.16 0.63 -0.15 -0.55 8.42 8.19 1pdyA1 LYS 363 HA -0.08 -0.03 0.40 -0.75 4.32 3.86 1pdyA1 LYS 363 HB2 -0.11 0.07 0.17 -0.04 1.87 1.95 1pdyA1 LYS 363 HB3 -0.15 0.12 0.16 -0.04 1.79 1.88 1pdyA1 LYS 363 HG2 -0.09 -0.01 -0.10 -0.04 1.46 1.22 1pdyA1 LYS 363 HG3 -0.07 -0.04 0.07 -0.04 1.46 1.37 1pdyA1 LYS 363 HD2 -0.09 -0.02 -0.01 -0.04 1.69 1.53 1pdyA1 LYS 363 HD3 -0.11 -0.02 -0.02 -0.04 1.68 1.50 1pdyA1 LYS 363 HE2 -0.07 -0.06 -0.02 -0.04 2.99 2.80 1pdyA1 LYS 363 HE3 -0.07 -0.00 -0.02 -0.04 2.99 2.85 1pdyA1 ASN 364 H -0.22 0.41 -0.48 -0.55 8.53 7.69 1pdyA1 ASN 364 HA -0.09 0.10 0.69 -0.75 4.76 4.71 1pdyA1 ASN 364 HB2 -0.55 0.06 0.11 -0.04 2.88 2.46 1pdyA1 ASN 364 HB3 -0.20 -0.05 0.20 -0.04 2.79 2.69 1pdyA1 ASN 364 HD21 -0.22 -0.15 -0.04 -0.04 7.03 6.57 1pdyA1 ASN 364 HD22 -0.37 0.47 0.02 -0.04 7.74 7.81 1pdyA1 GLY 365 H -0.02 0.63 -0.36 -0.55 8.43 8.14 1pdyA1 GLY 365 HA2 0.06 0.00 0.34 -0.51 4.01 3.90 1pdyA1 GLY 365 HA3 0.11 0.02 0.51 -0.51 4.01 4.15 1pdyA1 TRP 366 H 0.23 0.32 -0.31 -0.55 7.97 7.67 1pdyA1 TRP 366 HA -0.02 0.16 0.42 -0.75 4.62 4.43 1pdyA1 TRP 366 HB2 -0.03 -0.09 -0.23 -0.04 3.23 2.83 1pdyA1 TRP 366 HB3 -0.01 -0.07 -0.16 -0.04 3.23 2.95 1pdyA1 TRP 366 HD1 -0.01 0.10 -0.15 -0.04 7.22 7.12 1pdyA1 TRP 366 HE1 -0.00 0.06 0.02 -0.04 10.20 10.23 1pdyA1 TRP 366 HE3 -0.01 -0.02 -0.24 -0.04 7.59 7.28 1pdyA1 TRP 366 HZ2 -0.00 -0.00 -0.54 -0.04 7.44 6.86 1pdyA1 TRP 366 HZ3 -0.02 -0.14 -0.15 -0.04 7.13 6.78 1pdyA1 TRP 366 HH2 -0.02 -0.11 -0.13 -0.04 7.19 6.90 1pdyA1 GLY 367 H 0.11 0.40 0.45 -0.55 8.43 8.85 1pdyA1 GLY 367 HA2 0.08 0.26 0.92 -0.51 4.01 4.76 1pdyA1 GLY 367 HA3 0.03 0.16 0.49 -0.51 4.01 4.18 1pdyA1 THR 368 H 0.10 0.46 0.21 -0.55 8.28 8.50 1pdyA1 THR 368 HA 0.16 0.09 0.90 -0.75 4.39 4.79 1pdyA1 THR 368 HB 0.30 0.07 0.08 -0.04 4.32 4.72 1pdyA1 THR 368 HG23 0.18 -0.05 -0.19 -0.04 1.22 1.12 1pdyA1 MET 369 H 0.09 0.71 0.23 -0.55 8.47 8.95 1pdyA1 MET 369 HA 0.05 0.41 0.90 -0.75 4.52 5.13 1pdyA1 MET 369 HB2 0.06 0.06 -0.15 -0.04 2.15 2.07 1pdyA1 MET 369 HB3 0.04 -0.13 0.04 -0.04 2.03 1.94 1pdyA1 MET 369 HG2 0.00 -0.07 -0.38 -0.04 2.63 2.15 1pdyA1 MET 369 HG3 0.01 0.07 -0.38 -0.04 2.56 2.22 1pdyA1 MET 369 HE3 0.01 0.02 -0.26 -0.04 2.10 1.83 1pdyA1 VAL 370 H 0.01 0.56 0.24 -0.55 8.24 8.50 1pdyA1 VAL 370 HA 0.03 0.02 0.65 -0.75 4.13 4.07 1pdyA1 VAL 370 HB -0.03 0.00 0.16 -0.04 2.12 2.21 1pdyA1 VAL 370 HG13 -0.02 -0.01 -0.14 -0.04 0.97 0.75 1pdyA1 VAL 370 HG23 -0.04 0.02 -0.07 -0.04 0.95 0.82 1pdyA1 SER 371 H 0.04 0.82 0.43 -0.55 8.46 9.20 1pdyA1 SER 371 HA -0.03 0.24 1.23 -0.75 4.49 5.18 1pdyA1 SER 371 HB2 0.03 -0.04 -0.13 -0.04 3.95 3.77 1pdyA1 SER 371 HB3 0.07 -0.06 -0.10 -0.04 3.93 3.80 1pdyA1 HIS 372 H 0.06 0.45 0.29 -0.55 8.41 8.66 1pdyA1 HIS 372 HA 0.00 0.01 0.61 -0.75 4.63 4.50 1pdyA1 HIS 372 HB2 -0.01 -0.02 0.17 -0.04 3.26 3.36 1pdyA1 HIS 372 HB3 -0.03 -0.01 0.17 -0.04 3.20 3.28 1pdyA1 HIS 372 HD2 0.00 0.18 -0.48 -0.04 6.97 6.63 1pdyA1 HIS 372 HE1 0.01 -0.07 -0.18 -0.04 7.75 7.46 1pdyA1 ARG 373 H -0.05 0.15 0.10 -0.55 8.46 8.11 1pdyA1 ARG 373 HA -0.06 0.20 0.76 -0.75 4.34 4.48 1pdyA1 ARG 373 HB2 -0.04 -0.02 -0.04 -0.04 1.90 1.76 1pdyA1 ARG 373 HB3 -0.04 -0.03 0.11 -0.04 1.80 1.80 1pdyA1 ARG 373 HG2 0.02 -0.10 -0.30 -0.04 1.67 1.26 1pdyA1 ARG 373 HG3 0.00 0.17 -0.13 -0.04 1.67 1.67 1pdyA1 ARG 373 HD2 0.01 -0.06 0.04 -0.04 3.22 3.17 1pdyA1 ARG 373 HD3 0.04 0.13 -0.14 -0.04 3.22 3.21 1pdyA1 SER 374 H -0.08 0.17 0.07 -0.55 8.46 8.08 1pdyA1 SER 374 HA -0.17 0.12 0.43 -0.75 4.49 4.11 1pdyA1 SER 374 HB2 -0.01 0.04 0.00 -0.04 3.95 3.94 1pdyA1 SER 374 HB3 0.00 0.02 0.06 -0.04 3.93 3.97 1pdyA1 GLY 375 H -0.05 0.09 -0.12 -0.55 8.43 7.80 1pdyA1 GLY 375 HA2 -0.03 0.17 0.79 -0.51 4.01 4.43 1pdyA1 GLY 375 HA3 -0.03 0.01 0.38 -0.51 4.01 3.86 1pdyA1 GLU 376 H -0.03 0.32 0.06 -0.55 8.60 8.40 1pdyA1 GLU 376 HA -0.02 0.08 0.89 -0.75 4.29 4.49 1pdyA1 GLU 376 HB2 -0.02 0.05 0.08 -0.04 2.09 2.16 1pdyA1 GLU 376 HB3 0.01 0.20 0.22 -0.04 1.99 2.38 1pdyA1 GLU 376 HG2 -0.09 0.16 -0.05 -0.04 2.34 2.32 1pdyA1 GLU 376 HG3 0.03 0.15 0.07 -0.04 2.34 2.55 1pdyA1 THR 377 H 0.01 0.22 0.20 -0.55 8.28 8.16 1pdyA1 THR 377 HA 0.01 0.22 0.81 -0.75 4.39 4.68 1pdyA1 THR 377 HB 0.00 0.02 0.10 -0.04 4.32 4.40 1pdyA1 THR 377 HG23 -0.02 0.02 -0.35 -0.04 1.22 0.83 1pdyA1 GLU 378 H 0.02 0.19 0.10 -0.55 8.60 8.36 1pdyA1 GLU 378 HA 0.02 0.18 0.55 -0.75 4.29 4.29 1pdyA1 GLU 378 HB2 0.02 0.05 0.10 -0.04 2.09 2.22 1pdyA1 GLU 378 HB3 0.03 0.01 0.03 -0.04 1.99 2.01 1pdyA1 GLU 378 HG2 0.02 -0.03 -0.15 -0.04 2.34 2.14 1pdyA1 GLU 378 HG3 0.02 0.05 -0.04 -0.04 2.34 2.34 1pdyA1 ASP 379 H 0.02 -0.08 -0.43 -0.55 8.40 7.36 1pdyA1 ASP 379 HA 0.04 0.11 0.50 -0.75 4.63 4.52 1pdyA1 ASP 379 HB2 0.02 -0.00 0.09 -0.04 2.71 2.77 1pdyA1 ASP 379 HB3 0.03 0.02 0.05 -0.04 2.70 2.76 1pdyA1 CYS 380 H 0.06 0.19 0.14 -0.55 8.50 8.34 1pdyA1 CYS 380 HA 0.02 0.23 0.78 -0.75 4.58 4.86 1pdyA1 CYS 380 HB2 -0.01 -0.04 0.12 -0.04 2.97 3.00 1pdyA1 CYS 380 HB3 0.01 0.14 -0.22 -0.04 2.97 2.86 1pdyA1 PHE 381 H 0.20 0.14 -0.14 -0.55 8.34 7.98 1pdyA1 PHE 381 HA 0.01 0.10 0.31 -0.75 4.62 4.28 1pdyA1 PHE 381 HB2 0.01 0.06 0.11 -0.04 3.15 3.29 1pdyA1 PHE 381 HB3 -0.00 -0.01 0.09 -0.04 3.06 3.10 1pdyA1 PHE 381 HD2 0.01 0.00 -0.10 -0.04 7.28 7.15 1pdyA1 PHE 381 HE2 0.01 0.03 -0.09 -0.04 7.38 7.29 1pdyA1 PHE 381 HZ 0.00 0.04 -0.08 -0.04 7.32 7.24 1pdyA1 ILE 382 H 0.15 0.17 -0.18 -0.55 8.25 7.83 1pdyA1 ILE 382 HA -0.13 0.04 0.29 -0.75 4.18 3.62 1pdyA1 ILE 382 HB -0.01 0.05 -0.05 -0.04 1.89 1.84 1pdyA1 ILE 382 HG12 0.03 -0.04 -0.05 -0.04 1.49 1.39 1pdyA1 ILE 382 HG13 -0.05 0.05 -0.26 -0.04 1.21 0.91 1pdyA1 ILE 382 HG23 0.14 0.02 -0.01 -0.04 0.93 1.04 1pdyA1 ILE 382 HD13 0.01 0.04 -0.17 -0.04 0.88 0.71 1pdyA1 ALA 383 H -0.08 0.35 -0.53 -0.55 8.40 7.60 1pdyA1 ALA 383 HA -0.13 0.07 0.37 -0.75 4.34 3.90 1pdyA1 ALA 383 HB3 -0.10 0.02 0.11 -0.04 1.41 1.40 1pdyA1 ASP 384 H -0.18 0.38 -0.09 -0.55 8.40 7.96 1pdyA1 ASP 384 HA -0.08 0.07 0.49 -0.75 4.63 4.36 1pdyA1 ASP 384 HB2 -0.26 0.15 0.10 -0.04 2.71 2.66 1pdyA1 ASP 384 HB3 -0.10 -0.05 -0.18 -0.04 2.70 2.34 1pdyA1 LEU 385 H -0.39 0.30 -0.19 -0.55 8.37 7.54 1pdyA1 LEU 385 HA -0.26 0.08 0.41 -0.75 4.35 3.82 1pdyA1 LEU 385 HB2 -0.57 -0.04 -0.03 -0.04 1.64 0.96 1pdyA1 LEU 385 HB3 -0.20 0.07 0.09 -0.04 1.64 1.56 1pdyA1 LEU 385 HG -0.10 0.07 -0.26 -0.04 1.64 1.31 1pdyA1 LEU 385 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 1pdyA1 LEU 385 HD23 0.07 -0.02 -0.09 -0.04 0.89 0.81 1pdyA1 VAL 386 H -0.15 0.54 -0.16 -0.55 8.24 7.93 1pdyA1 VAL 386 HA -0.12 0.06 0.41 -0.75 4.13 3.73 1pdyA1 VAL 386 HB -0.08 -0.01 0.05 -0.04 2.12 2.04 1pdyA1 VAL 386 HG13 -0.11 0.05 -0.05 -0.04 0.97 0.82 1pdyA1 VAL 386 HG23 -0.05 -0.01 -0.17 -0.04 0.95 0.68 1pdyA1 VAL 387 H -0.14 0.22 -0.31 -0.55 8.24 7.46 1pdyA1 VAL 387 HA -0.13 0.28 0.55 -0.75 4.13 4.07 1pdyA1 VAL 387 HB -0.14 -0.05 0.12 -0.04 2.12 2.01 1pdyA1 VAL 387 HG13 -0.26 0.01 -0.21 -0.04 0.97 0.46 1pdyA1 VAL 387 HG23 -0.22 0.05 0.05 -0.04 0.95 0.80 1pdyA1 GLY 388 H -0.08 0.46 -0.08 -0.55 8.43 8.18 1pdyA1 GLY 388 HA2 0.01 0.07 0.33 -0.51 4.01 3.90 1pdyA1 GLY 388 HA3 -0.02 0.03 0.31 -0.51 4.01 3.82 1pdyA1 LEU 389 H -0.17 0.40 -0.30 -0.55 8.37 7.76 1pdyA1 LEU 389 HA -0.16 0.15 0.58 -0.75 4.35 4.17 1pdyA1 LEU 389 HB2 -0.26 0.01 0.04 -0.04 1.64 1.39 1pdyA1 LEU 389 HB3 -0.67 -0.01 0.07 -0.04 1.64 0.98 1pdyA1 LEU 389 HG -0.14 0.02 -0.00 -0.04 1.64 1.47 1pdyA1 LEU 389 HD13 -0.23 -0.05 -0.09 -0.04 0.93 0.52 1pdyA1 LEU 389 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 1pdyA1 CYS 390 H -0.27 0.23 -0.67 -0.55 8.50 7.23 1pdyA1 CYS 390 HA -0.21 -0.02 0.31 -0.75 4.58 3.91 1pdyA1 CYS 390 HB2 -0.91 0.02 -0.30 -0.04 2.97 1.74 1pdyA1 CYS 390 HB3 -0.55 0.01 0.03 -0.04 2.97 2.42 1pdyA1 THR 391 H -0.14 0.16 -0.18 -0.55 8.28 7.57 1pdyA1 THR 391 HA 0.02 0.20 0.55 -0.75 4.39 4.41 1pdyA1 THR 391 HB 0.06 0.29 0.25 -0.04 4.32 4.87 1pdyA1 THR 391 HG23 -0.10 -0.03 -0.09 -0.04 1.22 0.96 1pdyA1 GLY 392 H -0.05 0.09 -0.16 -0.55 8.43 7.76 1pdyA1 GLY 392 HA2 -0.03 -0.04 0.16 -0.51 4.01 3.59 1pdyA1 GLY 392 HA3 0.00 0.31 0.51 -0.51 4.01 4.32 1pdyA1 GLN 393 H 0.02 0.16 -0.39 -0.55 8.47 7.72 1pdyA1 GLN 393 HA 0.02 0.15 0.75 -0.75 4.36 4.53 1pdyA1 GLN 393 HB2 0.07 -0.11 -0.11 -0.04 2.15 1.96 1pdyA1 GLN 393 HB3 0.24 0.11 -0.18 -0.04 2.02 2.15 1pdyA1 GLN 393 HG2 0.12 0.34 -0.15 -0.04 2.40 2.67 1pdyA1 GLN 393 HG3 0.09 -0.12 0.07 -0.04 2.39 2.39 1pdyA1 GLN 393 HE21 0.02 -0.08 -0.13 -0.04 6.97 6.74 1pdyA1 GLN 393 HE22 0.05 0.16 -0.07 -0.04 7.69 7.78 1pdyA1 ILE 394 H -0.01 0.47 0.13 -0.55 8.25 8.30 1pdyA1 ILE 394 HA -0.03 0.23 0.95 -0.75 4.18 4.57 1pdyA1 ILE 394 HB -0.04 -0.01 -0.12 -0.04 1.89 1.68 1pdyA1 ILE 394 HG12 -0.12 -0.09 -0.41 -0.04 1.49 0.82 1pdyA1 ILE 394 HG13 -0.07 0.20 -0.09 -0.04 1.21 1.21 1pdyA1 ILE 394 HG23 0.05 -0.01 -0.15 -0.04 0.93 0.78 1pdyA1 ILE 394 HD13 -0.12 -0.01 -0.23 -0.04 0.88 0.48 1pdyA1 LYS 395 H -0.09 0.81 0.15 -0.55 8.42 8.74 1pdyA1 LYS 395 HA -0.13 0.24 0.85 -0.75 4.32 4.52 1pdyA1 LYS 395 HB2 -0.07 0.02 -0.12 -0.04 1.87 1.66 1pdyA1 LYS 395 HB3 -0.11 -0.02 0.14 -0.04 1.79 1.76 1pdyA1 LYS 395 HG2 -0.25 -0.08 -0.08 -0.04 1.46 1.01 1pdyA1 LYS 395 HG3 -0.09 0.08 -0.07 -0.04 1.46 1.34 1pdyA1 LYS 395 HD2 -0.03 0.01 -0.13 -0.04 1.69 1.51 1pdyA1 LYS 395 HD3 -0.02 -0.04 -0.05 -0.04 1.68 1.53 1pdyA1 LYS 395 HE2 0.04 -0.01 -0.13 -0.04 2.99 2.85 1pdyA1 LYS 395 HE3 -0.02 0.02 -0.18 -0.04 2.99 2.76 1pdyA1 THR 396 H -0.10 0.28 -0.07 -0.55 8.28 7.85 1pdyA1 THR 396 HA -0.73 0.13 1.01 -0.75 4.39 4.05 1pdyA1 THR 396 HB -0.21 -0.04 -0.20 -0.04 4.32 3.83 1pdyA1 THR 396 HG23 -0.77 0.01 -0.05 -0.04 1.22 0.37 1pdyA1 GLY 397 H -0.26 0.04 -0.12 -0.55 8.43 7.55 1pdyA1 GLY 397 HA2 0.23 -0.07 0.41 -0.51 4.01 4.07 1pdyA1 GLY 397 HA3 0.23 0.21 0.77 -0.51 4.01 4.71 1pdyA1 ALA 398 H 0.09 0.60 0.35 -0.55 8.40 8.89 1pdyA1 ALA 398 HA 0.07 0.01 0.54 -0.75 4.34 4.21 1pdyA1 ALA 398 HB3 -0.13 0.04 0.03 -0.04 1.41 1.31 1pdyA1 PRO 399 HA -0.11 0.06 0.46 -0.51 4.44 4.34 1pdyA1 PRO 399 HB2 -0.44 -0.01 0.18 -0.04 2.28 1.97 1pdyA1 PRO 399 HB3 -0.70 0.00 0.04 -0.04 2.02 1.32 1pdyA1 PRO 399 HG2 -1.02 0.04 0.05 -0.04 2.03 1.05 1pdyA1 PRO 399 HG3 -0.85 0.06 -0.12 -0.04 2.03 1.08 1pdyA1 PRO 399 HD2 -0.62 0.16 0.14 -0.04 3.68 3.33 1pdyA1 PRO 399 HD3 -0.69 0.08 0.11 -0.04 3.65 3.10 1pdyA1 CYS 400 H -0.15 0.79 -0.46 -0.55 8.50 8.14 1pdyA1 CYS 400 HA -0.14 0.03 0.63 -0.75 4.58 4.35 1pdyA1 CYS 400 HB2 -0.57 0.08 -0.21 -0.04 2.97 2.23 1pdyA1 CYS 400 HB3 -0.23 0.06 -0.00 -0.04 2.97 2.75 1pdyA1 ARG 401 H -0.01 0.13 0.06 -0.55 8.46 8.08 1pdyA1 ARG 401 HA 0.01 0.03 0.41 -0.75 4.34 4.04 1pdyA1 ARG 401 HB2 0.01 0.42 0.57 -0.04 1.90 2.87 1pdyA1 ARG 401 HB3 0.02 -0.14 0.10 -0.04 1.80 1.73 1pdyA1 ARG 401 HG2 0.01 -0.01 0.00 -0.04 1.67 1.63 1pdyA1 ARG 401 HG3 -0.00 0.00 -0.27 -0.04 1.67 1.36 1pdyA1 ARG 401 HD2 0.01 0.03 -0.14 -0.04 3.22 3.08 1pdyA1 ARG 401 HD3 0.01 -0.08 0.03 -0.04 3.22 3.14 1pdyA1 SER 402 H 0.02 0.22 0.13 -0.55 8.46 8.28 1pdyA1 SER 402 HA 0.04 0.04 0.39 -0.75 4.49 4.21 1pdyA1 SER 402 HB2 0.02 0.05 0.09 -0.04 3.95 4.07 1pdyA1 SER 402 HB3 0.03 0.04 0.08 -0.04 3.93 4.04 1pdyA1 GLU 403 H 0.03 0.15 -0.33 -0.55 8.60 7.90 1pdyA1 GLU 403 HA 0.02 0.15 0.47 -0.75 4.29 4.18 1pdyA1 GLU 403 HB2 0.02 0.04 -0.07 -0.04 2.09 2.04 1pdyA1 GLU 403 HB3 0.02 -0.05 -0.10 -0.04 1.99 1.82 1pdyA1 GLU 403 HG2 0.03 0.14 -0.38 -0.04 2.34 2.09 1pdyA1 GLU 403 HG3 0.00 -0.11 -0.03 -0.04 2.34 2.16 1pdyA1 ARG 404 H 0.04 0.31 -0.29 -0.55 8.46 7.97 1pdyA1 ARG 404 HA 0.03 0.20 0.80 -0.75 4.34 4.62 1pdyA1 ARG 404 HB2 0.07 0.28 0.23 -0.04 1.90 2.44 1pdyA1 ARG 404 HB3 0.19 0.10 0.04 -0.04 1.80 2.09 1pdyA1 ARG 404 HG2 0.11 0.16 0.20 -0.04 1.67 2.10 1pdyA1 ARG 404 HG3 0.18 0.13 0.34 -0.04 1.67 2.28 1pdyA1 ARG 404 HD2 0.05 -0.28 -0.16 -0.04 3.22 2.78 1pdyA1 ARG 404 HD3 0.05 0.06 0.05 -0.04 3.22 3.34 1pdyA1 LEU 405 H 0.08 0.49 0.05 -0.55 8.37 8.45 1pdyA1 LEU 405 HA 0.30 0.04 0.26 -0.75 4.35 4.19 1pdyA1 LEU 405 HB2 0.06 -0.07 -0.07 -0.04 1.64 1.52 1pdyA1 LEU 405 HB3 0.09 -0.01 -0.09 -0.04 1.64 1.59 1pdyA1 LEU 405 HG 0.03 0.02 -0.15 -0.04 1.64 1.51 1pdyA1 LEU 405 HD13 0.11 0.03 -0.11 -0.04 0.93 0.91 1pdyA1 LEU 405 HD23 0.01 0.03 -0.51 -0.04 0.89 0.38 1pdyA1 ALA 406 H 0.03 0.40 -0.53 -0.55 8.40 7.76 1pdyA1 ALA 406 HA 0.03 0.00 0.36 -0.75 4.34 3.98 1pdyA1 ALA 406 HB3 0.02 0.07 0.02 -0.04 1.41 1.47 1pdyA1 LYS 407 H -0.07 0.40 -0.32 -0.55 8.42 7.88 1pdyA1 LYS 407 HA -0.07 -0.03 0.42 -0.75 4.32 3.89 1pdyA1 LYS 407 HB2 -0.34 0.28 0.15 -0.04 1.87 1.93 1pdyA1 LYS 407 HB3 -0.25 -0.06 -0.05 -0.04 1.79 1.39 1pdyA1 LYS 407 HG2 -0.10 -0.03 -0.01 -0.04 1.46 1.28 1pdyA1 LYS 407 HG3 -0.06 -0.22 0.00 -0.04 1.46 1.14 1pdyA1 LYS 407 HD2 -0.03 -0.11 -0.04 -0.04 1.69 1.48 1pdyA1 LYS 407 HD3 -0.06 0.27 0.11 -0.04 1.68 1.95 1pdyA1 LYS 407 HE2 0.01 -0.10 0.11 -0.04 2.99 2.97 1pdyA1 LYS 407 HE3 0.02 -0.20 0.09 -0.04 2.99 2.86 1pdyA1 TYR 408 H -0.17 0.39 -0.08 -0.55 8.29 7.87 1pdyA1 TYR 408 HA 0.15 0.00 0.30 -0.75 4.56 4.26 1pdyA1 TYR 408 HB2 0.12 0.04 0.05 -0.04 3.06 3.23 1pdyA1 TYR 408 HB3 0.25 -0.00 -0.03 -0.04 2.98 3.16 1pdyA1 TYR 408 HD2 0.26 -0.05 -0.18 -0.04 7.15 7.14 1pdyA1 TYR 408 HE2 0.03 0.11 -0.27 -0.04 6.85 6.68 1pdyA1 ASN 409 H 0.13 0.76 -0.27 -0.55 8.53 8.61 1pdyA1 ASN 409 HA 0.11 0.01 0.37 -0.75 4.76 4.51 1pdyA1 ASN 409 HB2 0.06 0.16 0.12 -0.04 2.88 3.17 1pdyA1 ASN 409 HB3 0.05 -0.05 -0.00 -0.04 2.79 2.74 1pdyA1 ASN 409 HD21 0.06 -0.08 -0.11 -0.04 7.03 6.86 1pdyA1 ASN 409 HD22 0.06 -0.01 -0.22 -0.04 7.74 7.52 1pdyA1 GLN 410 H 0.01 0.45 -0.21 -0.55 8.47 8.17 1pdyA1 GLN 410 HA -0.01 0.02 0.41 -0.75 4.36 4.02 1pdyA1 GLN 410 HB2 -0.01 0.08 0.19 -0.04 2.15 2.37 1pdyA1 GLN 410 HB3 -0.05 0.16 0.26 -0.04 2.02 2.35 1pdyA1 GLN 410 HG2 -0.02 -0.01 0.01 -0.04 2.40 2.34 1pdyA1 GLN 410 HG3 -0.05 -0.04 -0.22 -0.04 2.39 2.04 1pdyA1 GLN 410 HE21 0.05 0.04 -0.00 -0.04 6.97 7.01 1pdyA1 GLN 410 HE22 0.03 -0.07 -0.03 -0.04 7.69 7.59 1pdyA1 ILE 411 H -0.11 0.57 -0.07 -0.55 8.25 8.09 1pdyA1 ILE 411 HA -0.29 -0.01 0.39 -0.75 4.18 3.52 1pdyA1 ILE 411 HB -0.63 0.14 0.10 -0.04 1.89 1.46 1pdyA1 ILE 411 HG12 -0.26 0.05 0.05 -0.04 1.49 1.28 1pdyA1 ILE 411 HG13 -0.18 0.08 0.04 -0.04 1.21 1.11 1pdyA1 ILE 411 HG23 -1.12 -0.00 -0.04 -0.04 0.93 -0.27 1pdyA1 ILE 411 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.65 1pdyA1 LEU 412 H -0.05 0.48 -0.35 -0.55 8.37 7.91 1pdyA1 LEU 412 HA 0.02 -0.05 0.39 -0.75 4.35 3.96 1pdyA1 LEU 412 HB2 0.07 0.25 0.19 -0.04 1.64 2.12 1pdyA1 LEU 412 HB3 0.06 -0.04 -0.03 -0.04 1.64 1.59 1pdyA1 LEU 412 HG 0.36 0.10 -0.02 -0.04 1.64 2.04 1pdyA1 LEU 412 HD13 0.10 -0.01 -0.03 -0.04 0.93 0.95 1pdyA1 LEU 412 HD23 0.20 -0.03 -0.04 -0.04 0.89 0.98 1pdyA1 ARG 413 H -0.04 0.40 -0.24 -0.55 8.46 8.02 1pdyA1 ARG 413 HA -0.01 0.05 0.56 -0.75 4.34 4.19 1pdyA1 ARG 413 HB2 -0.01 0.11 0.25 -0.04 1.90 2.21 1pdyA1 ARG 413 HB3 0.01 -0.06 0.06 -0.04 1.80 1.77 1pdyA1 ARG 413 HG2 0.01 -0.03 0.03 -0.04 1.67 1.64 1pdyA1 ARG 413 HG3 0.01 0.17 0.03 -0.04 1.67 1.85 1pdyA1 ARG 413 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 1pdyA1 ARG 413 HD3 0.02 -0.02 -0.02 -0.04 3.22 3.16 1pdyA1 ILE 414 H -0.12 0.55 -0.02 -0.55 8.25 8.12 1pdyA1 ILE 414 HA -0.11 0.01 0.40 -0.75 4.18 3.73 1pdyA1 ILE 414 HB -0.29 0.11 0.16 -0.04 1.89 1.83 1pdyA1 ILE 414 HG12 -0.07 -0.08 0.00 -0.04 1.49 1.31 1pdyA1 ILE 414 HG13 -0.10 0.23 0.01 -0.04 1.21 1.31 1pdyA1 ILE 414 HG23 -0.78 -0.01 -0.13 -0.04 0.93 -0.02 1pdyA1 ILE 414 HD13 -0.17 -0.03 -0.12 -0.04 0.88 0.52 1pdyA1 GLU 415 H -0.16 0.63 -0.14 -0.55 8.60 8.39 1pdyA1 GLU 415 HA -0.09 0.01 0.35 -0.75 4.29 3.81 1pdyA1 GLU 415 HB2 -0.08 -0.03 0.12 -0.04 2.09 2.06 1pdyA1 GLU 415 HB3 -0.04 0.15 0.17 -0.04 1.99 2.23 1pdyA1 GLU 415 HG2 0.00 0.08 -0.27 -0.04 2.34 2.12 1pdyA1 GLU 415 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1pdyA1 GLU 416 H -0.03 0.32 -0.46 -0.55 8.60 7.88 1pdyA1 GLU 416 HA -0.00 -0.00 0.44 -0.75 4.29 3.97 1pdyA1 GLU 416 HB2 0.00 0.08 0.18 -0.04 2.09 2.31 1pdyA1 GLU 416 HB3 0.00 0.18 0.16 -0.04 1.99 2.28 1pdyA1 GLU 416 HG2 0.01 0.00 -0.06 -0.04 2.34 2.25 1pdyA1 GLU 416 HG3 0.01 -0.05 0.07 -0.04 2.34 2.33 1pdyA1 GLU 417 H -0.02 0.35 -0.16 -0.55 8.60 8.23 1pdyA1 GLU 417 HA 0.03 0.01 0.42 -0.75 4.29 4.00 1pdyA1 GLU 417 HB2 0.03 0.12 0.22 -0.04 2.09 2.41 1pdyA1 GLU 417 HB3 0.13 -0.04 -0.06 -0.04 1.99 1.98 1pdyA1 GLU 417 HG2 0.07 -0.01 0.05 -0.04 2.34 2.40 1pdyA1 GLU 417 HG3 0.05 0.08 0.05 -0.04 2.34 2.49 1pdyA1 LEU 418 H -0.04 0.45 -0.14 -0.55 8.37 8.09 1pdyA1 LEU 418 HA 0.03 0.04 0.48 -0.75 4.35 4.15 1pdyA1 LEU 418 HB2 -0.04 0.07 0.02 -0.04 1.64 1.65 1pdyA1 LEU 418 HB3 -0.01 0.02 -0.15 -0.04 1.64 1.46 1pdyA1 LEU 418 HG -0.17 0.17 -0.01 -0.04 1.64 1.58 1pdyA1 LEU 418 HD13 -0.17 -0.02 -0.12 -0.04 0.93 0.58 1pdyA1 LEU 418 HD23 0.02 -0.01 -0.07 -0.04 0.89 0.79 1pdyA1 GLY 419 H -0.00 0.32 -0.36 -0.55 8.43 7.85 1pdyA1 GLY 419 HA2 0.01 0.07 0.29 -0.51 4.01 3.88 1pdyA1 GLY 419 HA3 0.01 0.01 0.49 -0.51 4.01 4.01 1pdyA1 SER 420 H 0.01 0.14 0.21 -0.55 8.46 8.27 1pdyA1 SER 420 HA 0.01 0.09 0.55 -0.75 4.49 4.39 1pdyA1 SER 420 HB2 0.01 0.02 0.11 -0.04 3.95 4.05 1pdyA1 SER 420 HB3 0.02 0.02 0.11 -0.04 3.93 4.04 1pdyA1 GLY 421 H 0.02 0.18 -0.14 -0.55 8.43 7.94 1pdyA1 GLY 421 HA2 0.02 0.08 0.40 -0.51 4.01 4.00 1pdyA1 GLY 421 HA3 0.02 0.01 0.31 -0.51 4.01 3.85 1pdyA1 ALA 422 H 0.02 0.27 -1.13 -0.55 8.40 7.02 1pdyA1 ALA 422 HA -0.00 0.05 0.64 -0.75 4.34 4.27 1pdyA1 ALA 422 HB3 0.00 -0.03 0.03 -0.04 1.41 1.37 1pdyA1 LYS 423 H 0.02 0.24 0.17 -0.55 8.42 8.30 1pdyA1 LYS 423 HA 0.07 0.14 0.66 -0.75 4.32 4.43 1pdyA1 LYS 423 HB2 0.01 0.01 0.19 -0.04 1.87 2.04 1pdyA1 LYS 423 HB3 0.02 0.07 -0.06 -0.04 1.79 1.78 1pdyA1 LYS 423 HG2 0.03 -0.00 -0.03 -0.04 1.46 1.41 1pdyA1 LYS 423 HG3 0.02 0.02 -0.10 -0.04 1.46 1.36 1pdyA1 LYS 423 HD2 0.02 -0.04 -0.00 -0.04 1.69 1.62 1pdyA1 LYS 423 HD3 0.01 0.11 0.08 -0.04 1.68 1.84 1pdyA1 LYS 423 HE2 -0.00 -0.02 -0.11 -0.04 2.99 2.82 1pdyA1 LYS 423 HE3 0.01 -0.00 -0.06 -0.04 2.99 2.90 1pdyA1 PHE 424 H 0.19 0.26 0.19 -0.55 8.34 8.43 1pdyA1 PHE 424 HA 0.04 0.12 0.82 -0.75 4.62 4.84 1pdyA1 PHE 424 HB2 0.05 -0.16 -0.00 -0.04 3.15 2.99 1pdyA1 PHE 424 HB3 0.03 0.22 0.04 -0.04 3.06 3.31 1pdyA1 PHE 424 HD2 0.07 0.10 -0.31 -0.04 7.28 7.11 1pdyA1 PHE 424 HE2 0.01 0.24 -0.17 -0.04 7.38 7.42 1pdyA1 PHE 424 HZ -0.11 0.04 -0.09 -0.04 7.32 7.12 1pdyA1 ALA 425 H -0.31 0.73 0.14 -0.55 8.40 8.41 1pdyA1 ALA 425 HA -0.15 0.06 0.18 -0.75 4.34 3.68 1pdyA1 ALA 425 HB3 -0.18 -0.03 0.03 -0.04 1.41 1.19 1pdyA1 GLY 426 H -1.75 -0.03 -0.39 -0.55 8.43 5.72 1pdyA1 GLY 426 HA2 -0.28 0.13 0.30 -0.51 4.01 3.65 1pdyA1 GLY 426 HA3 -0.10 0.03 0.32 -0.51 4.01 3.75 1pdyA1 LYS 427 H 0.02 0.14 0.23 -0.55 8.42 8.26 1pdyA1 LYS 427 HA 0.16 0.02 0.46 -0.75 4.32 4.21 1pdyA1 LYS 427 HB2 0.04 -0.00 0.13 -0.04 1.87 2.00 1pdyA1 LYS 427 HB3 0.06 -0.01 0.06 -0.04 1.79 1.87 1pdyA1 LYS 427 HG2 0.06 0.09 0.06 -0.04 1.46 1.63 1pdyA1 LYS 427 HG3 0.05 -0.01 0.02 -0.04 1.46 1.48 1pdyA1 LYS 427 HD2 0.08 -0.05 -0.15 -0.04 1.69 1.52 1pdyA1 LYS 427 HD3 0.06 0.02 -0.13 -0.04 1.68 1.59 1pdyA1 LYS 427 HE2 0.08 -0.00 -0.02 -0.04 2.99 3.00 1pdyA1 LYS 427 HE3 0.07 0.01 0.01 -0.04 2.99 3.03 1pdyA1 ASN 428 H 0.00 0.31 -0.09 -0.55 8.53 8.20 1pdyA1 ASN 428 HA -0.09 0.13 0.76 -0.75 4.76 4.80 1pdyA1 ASN 428 HB2 -0.05 0.05 0.10 -0.04 2.88 2.94 1pdyA1 ASN 428 HB3 -0.03 -0.04 0.03 -0.04 2.79 2.72 1pdyA1 ASN 428 HD21 -0.03 -0.02 -0.00 -0.04 7.03 6.93 1pdyA1 ASN 428 HD22 -0.04 -0.07 0.03 -0.04 7.74 7.62 1pdyA1 PHE 429 H 0.23 0.28 -0.71 -0.55 8.34 7.59 1pdyA1 PHE 429 HA -0.12 0.02 0.27 -0.75 4.62 4.04 1pdyA1 PHE 429 HB2 -0.11 0.07 -0.03 -0.04 3.15 3.04 1pdyA1 PHE 429 HB3 -0.16 0.22 -0.05 -0.04 3.06 3.03 1pdyA1 PHE 429 HD2 -0.06 0.08 -0.18 -0.04 7.28 7.08 1pdyA1 PHE 429 HE2 -0.03 -0.03 -0.08 -0.04 7.38 7.19 1pdyA1 PHE 429 HZ -0.03 0.02 -0.08 -0.04 7.32 7.20 1pdyA1 ARG 430 H -1.02 0.11 -0.28 -0.55 8.46 6.72 1pdyA1 ARG 430 HA -0.47 -0.04 0.32 -0.75 4.34 3.40 1pdyA1 ARG 430 HB2 -0.44 0.03 0.00 -0.04 1.90 1.45 1pdyA1 ARG 430 HB3 -0.28 0.05 -0.05 -0.04 1.80 1.47 1pdyA1 ARG 430 HG2 -0.57 -0.10 -0.01 -0.04 1.67 0.95 1pdyA1 ARG 430 HG3 -1.56 -0.01 0.01 -0.04 1.67 0.07 1pdyA1 ARG 430 HD2 -0.17 -0.03 0.01 -0.04 3.22 2.99 1pdyA1 ARG 430 HD3 -0.26 0.06 0.01 -0.04 3.22 2.99 1pdyA1 ALA 431 H -0.17 0.18 -0.61 -0.55 8.40 7.26 1pdyA1 ALA 431 HA -0.02 0.11 0.52 -0.75 4.34 4.19 1pdyA1 ALA 431 HB3 -0.03 0.02 -0.04 -0.04 1.41 1.32 1pdyA1 PRO 432 HA -0.03 0.05 0.60 -0.51 4.44 4.55 1pdyA1 PRO 432 HB2 -0.04 -0.04 -0.10 -0.04 2.28 2.06 1pdyA1 PRO 432 HB3 -0.05 0.04 -0.01 -0.04 2.02 1.96 1pdyA1 PRO 432 HG2 -0.05 0.28 -0.09 -0.04 2.03 2.13 1pdyA1 PRO 432 HG3 -0.04 -0.19 -0.33 -0.04 2.03 1.43 1pdyA1 PRO 432 HD2 -0.02 0.13 0.05 -0.04 3.68 3.81 1pdyA1 PRO 432 HD3 -0.05 0.25 -0.11 -0.04 3.65 3.70 1pdyA1 SER 433 H -0.00 0.15 -0.19 -0.55 8.46 7.87 1pdyA1 SER 433 HA 0.07 0.09 0.12 -0.75 4.49 4.01 1pdyA1 SER 433 HB2 0.03 0.04 -0.29 -0.04 3.95 3.70 1pdyA1 SER 433 HB3 0.03 0.11 0.03 -0.04 3.93 4.07