============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 8 0.840 56.151 7.487 91.711 -99.200 -91.000 HIS 9 0.900 64.324 7.988 92.454 -99.200 -91.000 HIS 29 0.900 62.820 4.852 78.342 -99.200 -91.000 HIS 38 0.900 65.184 11.529 54.028 -99.200 -91.000 TRP 61 1.040 68.237 1.501 29.277 -99.200 -91.000 TRP6 61 1.020 66.684 -0.084 30.116 -99.200 -91.000 TRP 77 1.040 66.327 -3.026 36.597 -99.200 -91.000 TRP6 77 1.020 67.432 -3.572 34.577 -99.200 -91.000 TYR 79 0.840 65.281 1.358 43.896 -99.200 -91.000 TYR 92 0.840 60.157 10.735 13.373 -99.200 -91.000 PHE 96 1.000 57.753 2.765 24.376 -99.200 -91.000 TYR 99 0.840 57.127 5.190 28.570 -99.200 -91.000 PHE 112 1.000 67.590 -5.414 30.214 -99.200 -91.000 PHE 115 1.000 68.449 -11.037 21.613 -99.200 -91.000 PHE 118 1.000 64.730 -9.534 13.177 -99.200 -91.000 TRP 124 1.040 67.061 -5.485 7.761 -99.200 -91.000 TRP6 124 1.020 65.047 -6.634 8.168 -99.200 -91.000 HIS 127 0.900 63.391 -4.397 2.185 -99.200 -91.000 TYR 139 0.840 77.105 10.358 18.589 -99.200 -91.000 PHE 145 1.000 65.506 5.639 13.676 -99.200 -91.000 TYR 146 0.840 64.368 6.351 18.521 -99.200 -91.000 TRP 151 1.040 63.046 5.204 8.645 -99.200 -91.000 TRP6 151 1.020 63.015 7.468 9.326 -99.200 -91.000 TYR 159 0.840 60.021 -1.380 2.435 -99.200 -91.000 TYR 166 0.840 65.261 -13.969 18.387 -99.200 -91.000 TRP 178 1.040 56.762 -3.494 15.924 -99.200 -91.000 TRP6 178 1.020 56.342 -5.052 17.621 -99.200 -91.000 HIS 181 0.900 57.775 7.832 8.937 -99.200 -91.000 HIS 182 0.900 51.494 5.849 11.555 -99.200 -91.000 TYR 193 0.840 58.440 4.164 4.438 -99.200 -91.000 TYR 199 0.840 51.188 -5.969 4.578 -99.200 -91.000 TYR 207 0.840 51.899 -8.110 19.136 -99.200 -91.000 PHE 211 1.000 51.478 -2.507 14.145 -99.200 -91.000 TYR 230 0.840 59.043 5.286 18.740 -99.200 -91.000 TYR 231 0.840 52.450 -0.078 17.514 -99.200 -91.000 TRP 232 1.040 55.567 -2.546 24.983 -99.200 -91.000 TRP6 232 1.020 55.053 -4.211 26.519 -99.200 -91.000 PHE 243 1.000 59.083 -7.500 13.863 -99.200 -91.000 TRP 253 1.040 71.033 -3.376 14.679 -99.200 -91.000 TRP6 253 1.020 72.082 -1.357 14.098 -99.200 -91.000 TYR 254 0.840 72.332 -4.094 18.776 -99.200 -91.000 PHE 256 1.000 66.872 -3.998 25.470 -99.200 -91.000 HIS 274 0.900 75.749 7.933 48.337 -99.200 -91.000 HIS 284 0.900 61.753 13.855 49.538 -99.200 -91.000 PHE 293 1.000 51.917 2.802 63.456 -99.200 -91.000 HIS 297 0.900 56.779 10.674 49.121 -99.200 -91.000 TYR 307 0.840 52.690 9.331 54.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rd8E1 GLU 10 HA -0.00 -0.09 0.21 -0.75 4.29 3.66 1rd8E1 GLU 10 HB2 -0.00 -0.01 0.07 -0.04 2.09 2.10 1rd8E1 GLU 10 HB3 -0.00 0.01 0.00 -0.04 1.99 1.96 1rd8E1 GLU 10 HG2 -0.00 -0.00 0.02 -0.04 2.34 2.31 1rd8E1 GLU 10 HG3 -0.00 -0.02 0.04 -0.04 2.34 2.32 1rd8E1 ASP 11 H -0.00 0.05 0.08 -0.55 8.40 7.98 1rd8E1 ASP 11 HA -0.00 0.04 0.54 -0.75 4.63 4.46 1rd8E1 ASP 11 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.74 1rd8E1 ASP 11 HB3 -0.00 -0.00 0.04 -0.04 2.70 2.69 1rd8E1 THR 12 H -0.00 0.21 0.19 -0.55 8.28 8.13 1rd8E1 THR 12 HA -0.00 0.11 0.75 -0.75 4.39 4.50 1rd8E1 THR 12 HB -0.00 0.07 0.04 -0.04 4.32 4.39 1rd8E1 THR 12 HG23 -0.00 -0.03 -0.19 -0.04 1.22 0.96 1rd8E1 ILE 13 H 0.00 0.22 0.12 -0.55 8.25 8.04 1rd8E1 ILE 13 HA -0.00 0.13 0.84 -0.75 4.18 4.40 1rd8E1 ILE 13 HB 0.00 0.02 -0.19 -0.04 1.89 1.68 1rd8E1 ILE 13 HG12 0.00 0.01 -0.31 -0.04 1.49 1.15 1rd8E1 ILE 13 HG13 0.00 0.03 0.05 -0.04 1.21 1.24 1rd8E1 ILE 13 HG23 0.00 -0.01 0.02 -0.04 0.93 0.91 1rd8E1 ILE 13 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 1rd8E1 CYS 14 H 0.00 0.16 0.08 -0.55 8.50 8.19 1rd8E1 CYS 14 HA 0.01 0.20 1.05 -0.75 4.58 5.08 1rd8E1 CYS 14 HB2 -0.00 -0.02 0.02 -0.04 2.97 2.92 1rd8E1 CYS 14 HB3 0.00 0.08 -0.06 -0.04 2.97 2.96 1rd8E1 ILE 15 H 0.02 0.22 0.19 -0.55 8.25 8.13 1rd8E1 ILE 15 HA 0.02 0.16 0.96 -0.75 4.18 4.57 1rd8E1 ILE 15 HB 0.03 0.02 0.11 -0.04 1.89 2.01 1rd8E1 ILE 15 HG12 0.02 0.00 0.03 -0.04 1.49 1.50 1rd8E1 ILE 15 HG13 0.02 -0.03 0.17 -0.04 1.21 1.33 1rd8E1 ILE 15 HG23 0.01 0.02 -0.14 -0.04 0.93 0.78 1rd8E1 ILE 15 HD13 0.03 0.01 -0.19 -0.04 0.88 0.70 1rd8E1 GLY 16 H 0.05 0.33 0.18 -0.55 8.43 8.44 1rd8E1 GLY 16 HA2 0.12 0.08 0.34 -0.51 4.01 4.03 1rd8E1 GLY 16 HA3 0.04 0.06 0.38 -0.51 4.01 3.98 1rd8E1 TYR 17 H -0.07 0.26 0.17 -0.55 8.29 8.10 1rd8E1 TYR 17 HA 0.04 0.19 1.05 -0.75 4.56 5.08 1rd8E1 TYR 17 HB2 0.02 0.04 0.02 -0.04 3.06 3.10 1rd8E1 TYR 17 HB3 0.01 -0.00 -0.17 -0.04 2.98 2.78 1rd8E1 TYR 17 HD2 -0.00 0.02 -0.19 -0.04 7.15 6.94 1rd8E1 TYR 17 HE2 -0.01 0.08 -0.06 -0.04 6.85 6.82 1rd8E1 HIS 18 H 0.17 0.18 0.18 -0.55 8.41 8.39 1rd8E1 HIS 18 HA -0.18 0.19 0.90 -0.75 4.63 4.79 1rd8E1 HIS 18 HB2 -0.04 0.02 -0.00 -0.04 3.26 3.19 1rd8E1 HIS 18 HB3 0.01 -0.02 0.10 -0.04 3.20 3.24 1rd8E1 HIS 18 HD2 0.01 -0.04 -0.17 -0.04 6.97 6.73 1rd8E1 HIS 18 HE1 -0.02 0.00 -0.02 -0.04 7.75 7.66 1rd8E1 ALA 19 H -0.47 0.26 0.16 -0.55 8.40 7.81 1rd8E1 ALA 19 HA -0.14 0.08 0.93 -0.75 4.34 4.45 1rd8E1 ALA 19 HB3 0.01 0.02 -0.07 -0.04 1.41 1.33 1rd8E1 ASN 19 H -0.13 0.08 0.11 -0.55 8.53 8.05 1rd8E1 ASN 19 HA -0.10 0.07 0.53 -0.75 4.76 4.52 1rd8E1 ASN 19 HB2 -0.00 0.02 0.10 -0.04 2.88 2.96 1rd8E1 ASN 19 HB3 0.01 0.02 0.14 -0.04 2.79 2.93 1rd8E1 ASN 19 HD21 0.06 0.00 0.02 -0.04 7.03 7.07 1rd8E1 ASN 19 HD22 0.04 0.03 0.05 -0.04 7.74 7.82 1rd8E1 ASN 20 H 0.00 0.06 0.16 -0.55 8.53 8.21 1rd8E1 ASN 20 HA -0.01 0.08 0.40 -0.75 4.76 4.48 1rd8E1 ASN 20 HB2 0.01 -0.03 0.14 -0.04 2.88 2.95 1rd8E1 ASN 20 HB3 0.00 0.01 0.01 -0.04 2.79 2.76 1rd8E1 ASN 20 HD21 0.02 0.02 0.03 -0.04 7.03 7.06 1rd8E1 ASN 20 HD22 0.01 -0.01 0.05 -0.04 7.74 7.75 1rd8E1 SER 21 H -0.01 0.25 0.17 -0.55 8.46 8.33 1rd8E1 SER 21 HA -0.01 0.00 0.30 -0.75 4.49 4.03 1rd8E1 SER 21 HB2 0.00 0.20 -0.05 -0.04 3.95 4.07 1rd8E1 SER 21 HB3 0.00 0.04 -0.22 -0.04 3.93 3.72 1rd8E1 THR 22 H -0.02 0.08 0.13 -0.55 8.28 7.93 1rd8E1 THR 22 HA -0.01 0.21 0.78 -0.75 4.39 4.61 1rd8E1 THR 22 HB -0.02 -0.01 0.00 -0.04 4.32 4.25 1rd8E1 THR 22 HG23 -0.01 0.01 0.03 -0.04 1.22 1.20 1rd8E1 ASP 23 H -0.02 -0.06 0.04 -0.55 8.40 7.81 1rd8E1 ASP 23 HA -0.02 -0.00 0.39 -0.75 4.63 4.24 1rd8E1 ASP 23 HB2 -0.03 0.04 0.07 -0.04 2.71 2.75 1rd8E1 ASP 23 HB3 -0.02 -0.05 -0.19 -0.04 2.70 2.40 1rd8E1 THR 24 H -0.01 0.15 0.23 -0.55 8.28 8.10 1rd8E1 THR 24 HA -0.00 0.24 1.01 -0.75 4.39 4.87 1rd8E1 THR 24 HB -0.01 0.03 -0.09 -0.04 4.32 4.22 1rd8E1 THR 24 HG23 -0.01 0.06 -0.24 -0.04 1.22 0.99 1rd8E1 VAL 25 H -0.00 0.58 0.25 -0.55 8.24 8.51 1rd8E1 VAL 25 HA -0.01 0.11 0.74 -0.75 4.13 4.23 1rd8E1 VAL 25 HB -0.00 0.09 0.11 -0.04 2.12 2.28 1rd8E1 VAL 25 HG13 0.01 -0.04 -0.43 -0.04 0.97 0.47 1rd8E1 VAL 25 HG23 0.00 -0.00 -0.23 -0.04 0.95 0.67 1rd8E1 ASP 26 H -0.01 0.24 0.21 -0.55 8.40 8.29 1rd8E1 ASP 26 HA -0.01 0.12 0.78 -0.75 4.63 4.77 1rd8E1 ASP 26 HB2 -0.01 -0.07 0.08 -0.04 2.71 2.67 1rd8E1 ASP 26 HB3 -0.01 0.11 0.09 -0.04 2.70 2.85 1rd8E1 THR 27 H -0.01 0.63 0.29 -0.55 8.28 8.64 1rd8E1 THR 27 HA -0.01 0.20 0.70 -0.75 4.39 4.52 1rd8E1 THR 27 HB -0.01 0.03 0.19 -0.04 4.32 4.48 1rd8E1 THR 27 HG23 -0.01 0.04 -0.23 -0.04 1.22 0.98 1rd8E1 VAL 28 H -0.01 0.16 0.15 -0.55 8.24 7.99 1rd8E1 VAL 28 HA -0.01 0.13 0.44 -0.75 4.13 3.94 1rd8E1 VAL 28 HB -0.01 0.05 0.03 -0.04 2.12 2.15 1rd8E1 VAL 28 HG13 -0.01 0.01 0.06 -0.04 0.97 0.99 1rd8E1 VAL 28 HG23 -0.01 -0.01 0.08 -0.04 0.95 0.97 1rd8E1 LEU 31 H -0.01 -0.04 -0.24 -0.55 8.37 7.53 1rd8E1 LEU 31 HA -0.01 0.24 0.61 -0.75 4.35 4.44 1rd8E1 LEU 31 HB2 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1rd8E1 LEU 31 HB3 -0.01 0.03 0.08 -0.04 1.64 1.70 1rd8E1 LEU 31 HG -0.01 -0.08 0.01 -0.04 1.64 1.52 1rd8E1 LEU 31 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1rd8E1 LEU 31 HD23 -0.01 0.01 -0.19 -0.04 0.89 0.66 1rd8E1 GLU 32 H -0.01 0.11 -0.13 -0.55 8.60 8.02 1rd8E1 GLU 32 HA -0.01 0.25 0.88 -0.75 4.29 4.67 1rd8E1 GLU 32 HB2 -0.01 -0.06 -0.05 -0.04 2.09 1.94 1rd8E1 GLU 32 HB3 -0.00 -0.10 -0.01 -0.04 1.99 1.83 1rd8E1 GLU 32 HG2 -0.00 0.07 0.00 -0.04 2.34 2.37 1rd8E1 GLU 32 HG3 -0.00 0.01 -0.53 -0.04 2.34 1.78 1rd8E1 LYS 33 H -0.01 0.12 0.17 -0.55 8.42 8.15 1rd8E1 LYS 33 HA -0.01 0.20 0.51 -0.75 4.32 4.28 1rd8E1 LYS 33 HB2 -0.01 -0.02 0.10 -0.04 1.87 1.90 1rd8E1 LYS 33 HB3 -0.01 0.04 -0.03 -0.04 1.79 1.75 1rd8E1 LYS 33 HG2 -0.01 0.05 -0.10 -0.04 1.46 1.36 1rd8E1 LYS 33 HG3 -0.01 0.02 -0.02 -0.04 1.46 1.40 1rd8E1 LYS 33 HD2 -0.01 -0.00 0.00 -0.04 1.69 1.64 1rd8E1 LYS 33 HD3 -0.01 -0.00 0.05 -0.04 1.68 1.67 1rd8E1 LYS 33 HE2 -0.01 0.02 -0.01 -0.04 2.99 2.94 1rd8E1 LYS 33 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1rd8E1 ASN 34 H -0.00 -0.01 -0.05 -0.55 8.53 7.92 1rd8E1 ASN 34 HA -0.01 0.30 0.74 -0.75 4.76 5.04 1rd8E1 ASN 34 HB2 -0.01 0.06 -0.32 -0.04 2.88 2.57 1rd8E1 ASN 34 HB3 -0.00 -0.05 0.09 -0.04 2.79 2.78 1rd8E1 ASN 34 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1rd8E1 ASN 34 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.68 1rd8E1 VAL 35 H -0.00 0.40 0.06 -0.55 8.24 8.15 1rd8E1 VAL 35 HA 0.00 0.08 0.36 -0.75 4.13 3.81 1rd8E1 VAL 35 HB -0.00 0.01 -0.06 -0.04 2.12 2.02 1rd8E1 VAL 35 HG13 0.00 0.00 -0.28 -0.04 0.97 0.65 1rd8E1 VAL 35 HG23 -0.00 -0.02 -0.12 -0.04 0.95 0.77 1rd8E1 THR 35 H 0.00 0.11 0.20 -0.55 8.28 8.05 1rd8E1 THR 35 HA 0.00 0.31 0.86 -0.75 4.39 4.81 1rd8E1 THR 35 HB 0.01 -0.18 0.25 -0.04 4.32 4.35 1rd8E1 THR 35 HG23 0.00 0.01 -0.17 -0.04 1.22 1.02 1rd8E1 VAL 36 H 0.01 0.40 0.12 -0.55 8.24 8.21 1rd8E1 VAL 36 HA 0.02 0.23 0.93 -0.75 4.13 4.56 1rd8E1 VAL 36 HB 0.02 -0.09 -0.19 -0.04 2.12 1.82 1rd8E1 VAL 36 HG13 0.00 0.00 -0.36 -0.04 0.97 0.57 1rd8E1 VAL 36 HG23 0.02 -0.06 -0.32 -0.04 0.95 0.55 1rd8E1 THR 37 H 0.03 0.40 0.11 -0.55 8.28 8.28 1rd8E1 THR 37 HA 0.02 0.14 0.32 -0.75 4.39 4.12 1rd8E1 THR 37 HB 0.03 0.03 0.15 -0.04 4.32 4.49 1rd8E1 THR 37 HG23 0.01 0.11 -0.05 -0.04 1.22 1.25 1rd8E1 HIS 38 H 0.07 0.10 -0.55 -0.55 8.41 7.49 1rd8E1 HIS 38 HA -0.00 0.04 0.37 -0.75 4.63 4.29 1rd8E1 HIS 38 HB2 -0.00 0.51 0.00 -0.04 3.26 3.73 1rd8E1 HIS 38 HB3 -0.00 -0.15 -0.21 -0.04 3.20 2.79 1rd8E1 HIS 38 HD2 0.00 0.03 0.06 -0.04 6.97 7.02 1rd8E1 HIS 38 HE1 0.00 0.01 -0.11 -0.04 7.75 7.62 1rd8E1 SER 39 H -0.18 0.31 0.15 -0.55 8.46 8.20 1rd8E1 SER 39 HA 0.13 0.21 0.71 -0.75 4.49 4.78 1rd8E1 SER 39 HB2 0.02 0.01 -0.33 -0.04 3.95 3.62 1rd8E1 SER 39 HB3 0.02 -0.03 -0.42 -0.04 3.93 3.47 1rd8E1 VAL 40 H 0.07 0.64 0.21 -0.55 8.24 8.61 1rd8E1 VAL 40 HA 0.06 0.18 1.05 -0.75 4.13 4.67 1rd8E1 VAL 40 HB 0.05 0.10 -0.04 -0.04 2.12 2.18 1rd8E1 VAL 40 HG13 0.11 -0.00 -0.09 -0.04 0.97 0.94 1rd8E1 VAL 40 HG23 0.05 0.01 0.08 -0.04 0.95 1.04 1rd8E1 ASN 41 H 0.02 0.17 0.10 -0.55 8.53 8.27 1rd8E1 ASN 41 HA 0.02 0.04 0.61 -0.75 4.76 4.68 1rd8E1 ASN 41 HB2 0.00 0.01 0.11 -0.04 2.88 2.95 1rd8E1 ASN 41 HB3 0.01 0.03 0.15 -0.04 2.79 2.94 1rd8E1 ASN 41 HD21 0.02 0.33 0.11 -0.04 7.03 7.45 1rd8E1 ASN 41 HD22 0.01 -0.07 0.01 -0.04 7.74 7.65 1rd8E1 LEU 42 H 0.05 0.56 0.37 -0.55 8.37 8.81 1rd8E1 LEU 42 HA 0.06 0.17 0.77 -0.75 4.35 4.60 1rd8E1 LEU 42 HB2 0.13 0.03 0.11 -0.04 1.64 1.87 1rd8E1 LEU 42 HB3 0.23 -0.03 0.14 -0.04 1.64 1.94 1rd8E1 LEU 42 HG 0.06 0.05 0.04 -0.04 1.64 1.74 1rd8E1 LEU 42 HD13 0.10 -0.01 -0.02 -0.04 0.93 0.96 1rd8E1 LEU 42 HD23 0.05 0.02 -0.01 -0.04 0.89 0.90 1rd8E1 LEU 43 H 0.06 0.04 -0.14 -0.55 8.37 7.77 1rd8E1 LEU 43 HA 0.13 0.19 0.51 -0.75 4.35 4.43 1rd8E1 LEU 43 HB2 0.04 -0.07 -0.18 -0.04 1.64 1.39 1rd8E1 LEU 43 HB3 0.03 -0.07 -0.03 -0.04 1.64 1.52 1rd8E1 LEU 43 HG 0.04 0.09 -0.63 -0.04 1.64 1.10 1rd8E1 LEU 43 HD13 0.03 0.01 -0.38 -0.04 0.93 0.54 1rd8E1 LEU 43 HD23 -0.01 0.02 -0.47 -0.04 0.89 0.39 1rd8E1 GLU 44 H 0.07 0.81 0.23 -0.55 8.60 9.17 1rd8E1 GLU 44 HA 0.04 0.01 0.74 -0.75 4.29 4.33 1rd8E1 GLU 44 HB2 0.04 0.12 0.19 -0.04 2.09 2.40 1rd8E1 GLU 44 HB3 0.06 -0.07 0.23 -0.04 1.99 2.18 1rd8E1 GLU 44 HG2 0.04 0.28 0.14 -0.04 2.34 2.75 1rd8E1 GLU 44 HG3 0.05 -0.07 0.12 -0.04 2.34 2.40 1rd8E1 ASP 45 H 0.03 0.15 0.12 -0.55 8.40 8.16 1rd8E1 ASP 45 HA 0.06 0.13 0.82 -0.75 4.63 4.89 1rd8E1 ASP 45 HB2 0.03 0.08 0.12 -0.04 2.71 2.89 1rd8E1 ASP 45 HB3 0.03 -0.01 -0.34 -0.04 2.70 2.33 1rd8E1 SER 46 H 0.06 0.21 0.06 -0.55 8.46 8.25 1rd8E1 SER 46 HA -0.00 0.16 0.51 -0.75 4.49 4.40 1rd8E1 SER 46 HB2 -0.07 0.03 0.07 -0.04 3.95 3.94 1rd8E1 SER 46 HB3 -0.02 0.13 -0.18 -0.04 3.93 3.82 1rd8E1 HIS 47 H -0.32 0.29 0.14 -0.55 8.41 7.97 1rd8E1 HIS 47 HA 0.02 0.22 0.99 -0.75 4.63 5.11 1rd8E1 HIS 47 HB2 0.04 0.00 -0.28 -0.04 3.26 2.99 1rd8E1 HIS 47 HB3 0.05 0.02 -0.39 -0.04 3.20 2.84 1rd8E1 HIS 47 HD2 0.08 -0.01 -0.18 -0.04 6.97 6.81 1rd8E1 HIS 47 HE1 0.03 0.09 -0.03 -0.04 7.75 7.79 1rd8E1 ASN 48 H 0.09 0.32 0.19 -0.55 8.53 8.58 1rd8E1 ASN 48 HA -0.00 0.07 0.29 -0.75 4.76 4.37 1rd8E1 ASN 48 HB2 0.01 0.04 0.11 -0.04 2.88 3.01 1rd8E1 ASN 48 HB3 0.03 -0.00 0.12 -0.04 2.79 2.89 1rd8E1 ASN 48 HD21 0.05 0.04 -0.04 -0.04 7.03 7.04 1rd8E1 ASN 48 HD22 0.03 0.03 -0.04 -0.04 7.74 7.71 1rd8E1 GLY 49 H 0.37 -0.05 -0.51 -0.55 8.43 7.70 1rd8E1 GLY 49 HA2 0.38 0.26 0.38 -0.51 4.01 4.53 1rd8E1 GLY 49 HA3 0.14 0.07 0.38 -0.51 4.01 4.09 1rd8E1 LYS 50 H 0.12 -0.14 -0.07 -0.55 8.42 7.77 1rd8E1 LYS 50 HA 0.13 0.32 0.88 -0.75 4.32 4.89 1rd8E1 LYS 50 HB2 0.12 -0.15 -0.21 -0.04 1.87 1.60 1rd8E1 LYS 50 HB3 0.33 0.20 0.01 -0.04 1.79 2.30 1rd8E1 LYS 50 HG2 0.07 0.12 -0.25 -0.04 1.46 1.37 1rd8E1 LYS 50 HG3 0.05 0.06 -0.42 -0.04 1.46 1.10 1rd8E1 LYS 50 HD2 -0.01 -0.11 -0.13 -0.04 1.69 1.40 1rd8E1 LYS 50 HD3 -0.32 -0.01 -0.11 -0.04 1.68 1.21 1rd8E1 LYS 50 HE2 -0.24 0.02 -0.04 -0.04 2.99 2.69 1rd8E1 LYS 50 HE3 -0.07 0.11 -0.01 -0.04 2.99 2.99 1rd8E1 LEU 51 H 0.07 0.41 -0.16 -0.55 8.37 8.15 1rd8E1 LEU 51 HA 0.08 0.05 0.62 -0.75 4.35 4.34 1rd8E1 LEU 51 HB2 0.03 -0.05 0.03 -0.04 1.64 1.61 1rd8E1 LEU 51 HB3 0.16 0.05 -0.06 -0.04 1.64 1.75 1rd8E1 LEU 51 HG 0.03 -0.05 -0.35 -0.04 1.64 1.23 1rd8E1 LEU 51 HD13 -0.01 -0.00 -0.15 -0.04 0.93 0.73 1rd8E1 LEU 51 HD23 0.03 0.01 -0.24 -0.04 0.89 0.66 1rd8E1 CYS 52 H 0.08 0.08 0.01 -0.55 8.50 8.12 1rd8E1 CYS 52 HA 0.08 0.29 0.68 -0.75 4.58 4.88 1rd8E1 CYS 52 HB2 0.05 -0.07 -0.20 -0.04 2.97 2.71 1rd8E1 CYS 52 HB3 0.06 0.16 -0.18 -0.04 2.97 2.96 1rd8E1 LYS 53 H 0.06 0.58 0.34 -0.55 8.42 8.86 1rd8E1 LYS 53 HA 0.13 0.19 0.74 -0.75 4.32 4.63 1rd8E1 LYS 53 HB2 0.04 -0.13 0.04 -0.04 1.87 1.79 1rd8E1 LYS 53 HB3 0.05 -0.06 -0.16 -0.04 1.79 1.58 1rd8E1 LYS 53 HG2 0.02 -0.08 -0.56 -0.04 1.46 0.81 1rd8E1 LYS 53 HG3 0.04 0.05 -0.15 -0.04 1.46 1.35 1rd8E1 LYS 53 HD2 0.03 -0.04 -0.12 -0.04 1.69 1.51 1rd8E1 LYS 53 HD3 0.03 0.01 -0.33 -0.04 1.68 1.36 1rd8E1 LYS 53 HE2 0.02 -0.01 -0.23 -0.04 2.99 2.73 1rd8E1 LYS 53 HE3 0.02 0.00 -0.19 -0.04 2.99 2.78 1rd8E1 LEU 54 H 0.18 0.30 0.25 -0.55 8.37 8.56 1rd8E1 LEU 54 HA 0.03 0.29 0.96 -0.75 4.35 4.88 1rd8E1 LEU 54 HB2 0.12 0.00 0.00 -0.04 1.64 1.73 1rd8E1 LEU 54 HB3 0.02 -0.02 0.02 -0.04 1.64 1.62 1rd8E1 LEU 54 HG -0.05 -0.03 -0.21 -0.04 1.64 1.30 1rd8E1 LEU 54 HD13 -0.17 0.02 -0.16 -0.04 0.93 0.57 1rd8E1 LEU 54 HD23 -0.06 0.07 -0.13 -0.04 0.89 0.73 1rd8E1 LYS 54 H 0.02 0.19 0.18 -0.55 8.42 8.26 1rd8E1 LYS 54 HA 0.01 0.01 0.32 -0.75 4.32 3.91 1rd8E1 LYS 54 HB2 0.03 0.12 -0.11 -0.04 1.87 1.87 1rd8E1 LYS 54 HB3 0.01 0.03 0.21 -0.04 1.79 1.99 1rd8E1 LYS 54 HG2 0.01 -0.00 0.08 -0.04 1.46 1.50 1rd8E1 LYS 54 HG3 0.01 -0.03 -0.03 -0.04 1.46 1.38 1rd8E1 LYS 54 HD2 0.01 0.03 -0.02 -0.04 1.69 1.67 1rd8E1 LYS 54 HD3 0.00 0.01 0.02 -0.04 1.68 1.66 1rd8E1 LYS 54 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 1rd8E1 LYS 54 HE3 -0.00 -0.03 0.00 -0.04 2.99 2.92 1rd8E1 GLY 55 H 0.02 0.02 -0.44 -0.55 8.43 7.49 1rd8E1 GLY 55 HA2 0.02 -0.04 0.11 -0.51 4.01 3.60 1rd8E1 GLY 55 HA3 0.02 0.01 0.35 -0.51 4.01 3.88 1rd8E1 ILE 56 H 0.05 0.38 -0.19 -0.55 8.25 7.94 1rd8E1 ILE 56 HA 0.02 0.09 0.66 -0.75 4.18 4.21 1rd8E1 ILE 56 HB 0.05 -0.03 -0.11 -0.04 1.89 1.75 1rd8E1 ILE 56 HG12 0.02 0.20 -0.82 -0.04 1.49 0.85 1rd8E1 ILE 56 HG13 0.01 -0.07 -0.16 -0.04 1.21 0.95 1rd8E1 ILE 56 HG23 0.03 0.04 -0.10 -0.04 0.93 0.85 1rd8E1 ILE 56 HD13 0.00 -0.01 -0.02 -0.04 0.88 0.81 1rd8E1 ALA 57 H 0.02 0.14 0.12 -0.55 8.40 8.13 1rd8E1 ALA 57 HA -0.02 0.16 0.68 -0.75 4.34 4.41 1rd8E1 ALA 57 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 1rd8E1 PRO 58 HA -0.39 -0.14 0.63 -0.51 4.44 4.03 1rd8E1 PRO 58 HB2 -0.87 0.09 -0.22 -0.04 2.28 1.24 1rd8E1 PRO 58 HB3 -2.65 -0.04 -0.05 -0.04 2.02 -0.76 1rd8E1 PRO 58 HG2 -0.33 0.01 -0.08 -0.04 2.03 1.59 1rd8E1 PRO 58 HG3 -0.34 0.08 -0.07 -0.04 2.03 1.65 1rd8E1 PRO 58 HD2 -0.14 0.07 0.13 -0.04 3.68 3.71 1rd8E1 PRO 58 HD3 -0.11 0.26 0.13 -0.04 3.65 3.89 1rd8E1 LEU 59 H -0.47 0.61 0.42 -0.55 8.37 8.38 1rd8E1 LEU 59 HA -0.57 0.05 0.64 -0.75 4.35 3.72 1rd8E1 LEU 59 HB2 -2.15 0.04 0.11 -0.04 1.64 -0.41 1rd8E1 LEU 59 HB3 -1.20 -0.06 0.20 -0.04 1.64 0.54 1rd8E1 LEU 59 HG -1.23 -0.03 -0.20 -0.04 1.64 0.14 1rd8E1 LEU 59 HD13 -1.35 0.01 0.00 -0.04 0.93 -0.45 1rd8E1 LEU 59 HD23 -2.56 -0.00 -0.10 -0.04 0.89 -1.81 1rd8E1 GLN 60 H -0.46 0.17 0.09 -0.55 8.47 7.74 1rd8E1 GLN 60 HA -0.34 0.24 1.04 -0.75 4.36 4.55 1rd8E1 GLN 60 HB2 -0.25 0.05 -0.11 -0.04 2.15 1.79 1rd8E1 GLN 60 HB3 -0.23 -0.05 0.19 -0.04 2.02 1.88 1rd8E1 GLN 60 HG2 -0.18 0.04 -0.13 -0.04 2.40 2.09 1rd8E1 GLN 60 HG3 -0.19 0.05 -0.01 -0.04 2.39 2.21 1rd8E1 GLN 60 HE21 -0.12 -0.07 0.05 -0.04 6.97 6.79 1rd8E1 GLN 60 HE22 -0.12 0.06 -0.01 -0.04 7.69 7.58 1rd8E1 LEU 61 H -0.41 0.24 0.12 -0.55 8.37 7.77 1rd8E1 LEU 61 HA -0.37 0.01 0.48 -0.75 4.35 3.71 1rd8E1 LEU 61 HB2 -0.24 -0.02 0.16 -0.04 1.64 1.49 1rd8E1 LEU 61 HB3 -0.23 0.18 0.08 -0.04 1.64 1.63 1rd8E1 LEU 61 HG -0.62 -0.04 -0.05 -0.04 1.64 0.90 1rd8E1 LEU 61 HD13 -0.29 -0.05 -0.17 -0.04 0.93 0.38 1rd8E1 LEU 61 HD23 -0.98 0.01 -0.15 -0.04 0.89 -0.27 1rd8E1 GLY 62 H -0.14 0.09 0.20 -0.55 8.43 8.03 1rd8E1 GLY 62 HA2 -0.11 0.18 0.49 -0.51 4.01 4.06 1rd8E1 GLY 62 HA3 -0.08 0.02 0.49 -0.51 4.01 3.93 1rd8E1 LYS 63 H -0.04 0.22 0.19 -0.55 8.42 8.23 1rd8E1 LYS 63 HA -0.03 0.49 0.74 -0.75 4.32 4.77 1rd8E1 LYS 63 HB2 -0.01 -0.09 0.21 -0.04 1.87 1.93 1rd8E1 LYS 63 HB3 -0.02 0.02 0.15 -0.04 1.79 1.90 1rd8E1 LYS 63 HG2 -0.01 0.07 0.13 -0.04 1.46 1.60 1rd8E1 LYS 63 HG3 -0.00 -0.01 -0.11 -0.04 1.46 1.29 1rd8E1 LYS 63 HD2 0.01 0.10 0.07 -0.04 1.69 1.82 1rd8E1 LYS 63 HD3 0.01 -0.10 0.01 -0.04 1.68 1.56 1rd8E1 LYS 63 HE2 -0.00 -0.02 0.06 -0.04 2.99 2.98 1rd8E1 LYS 63 HE3 -0.00 0.02 0.06 -0.04 2.99 3.03 1rd8E1 CYS 64 H -0.05 0.14 -0.73 -0.55 8.50 7.31 1rd8E1 CYS 64 HA -0.02 -0.20 0.49 -0.75 4.58 4.11 1rd8E1 CYS 64 HB2 0.02 0.31 0.10 -0.04 2.97 3.36 1rd8E1 CYS 64 HB3 0.01 -0.02 -0.28 -0.04 2.97 2.64 1rd8E1 ASN 65 H -0.00 0.15 -0.13 -0.55 8.53 8.00 1rd8E1 ASN 65 HA -0.06 0.21 0.49 -0.75 4.76 4.65 1rd8E1 ASN 65 HB2 0.02 -0.09 0.11 -0.04 2.88 2.87 1rd8E1 ASN 65 HB3 -0.01 0.32 0.00 -0.04 2.79 3.06 1rd8E1 ASN 65 HD21 -0.02 -0.13 -0.17 -0.04 7.03 6.66 1rd8E1 ASN 65 HD22 0.00 0.25 -0.15 -0.04 7.74 7.81 1rd8E1 ILE 66 H -0.00 0.17 0.08 -0.55 8.25 7.95 1rd8E1 ILE 66 HA 0.19 0.16 0.30 -0.75 4.18 4.07 1rd8E1 ILE 66 HB 0.04 -0.10 0.03 -0.04 1.89 1.82 1rd8E1 ILE 66 HG12 -0.11 -0.06 0.04 -0.04 1.49 1.32 1rd8E1 ILE 66 HG13 -0.16 0.03 -0.04 -0.04 1.21 0.99 1rd8E1 ILE 66 HG23 0.09 0.02 -0.23 -0.04 0.93 0.77 1rd8E1 ILE 66 HD13 -0.19 0.03 -0.10 -0.04 0.88 0.58 1rd8E1 ALA 67 H 0.08 0.07 -0.14 -0.55 8.40 7.86 1rd8E1 ALA 67 HA -0.14 0.12 0.53 -0.75 4.34 4.09 1rd8E1 ALA 67 HB3 -0.47 -0.01 -0.01 -0.04 1.41 0.87 1rd8E1 GLY 68 H -0.01 0.02 -0.18 -0.55 8.43 7.71 1rd8E1 GLY 68 HA2 0.04 0.01 0.30 -0.51 4.01 3.84 1rd8E1 GLY 68 HA3 0.04 0.24 0.33 -0.51 4.01 4.11 1rd8E1 TRP 69 H 0.20 0.15 -0.51 -0.55 7.97 7.26 1rd8E1 TRP 69 HA -0.05 0.07 0.46 -0.75 4.62 4.35 1rd8E1 TRP 69 HB2 -0.12 -0.05 -0.11 -0.04 3.23 2.91 1rd8E1 TRP 69 HB3 -0.14 -0.04 0.01 -0.04 3.23 3.02 1rd8E1 TRP 69 HD1 -0.09 0.04 -0.12 -0.04 7.22 7.01 1rd8E1 TRP 69 HE1 -0.08 -0.01 -0.15 -0.04 10.20 9.92 1rd8E1 TRP 69 HE3 -0.21 -0.02 -0.06 -0.04 7.59 7.26 1rd8E1 TRP 69 HZ2 -0.37 -0.02 -0.12 -0.04 7.44 6.89 1rd8E1 TRP 69 HZ3 -0.25 -0.03 -0.13 -0.04 7.13 6.67 1rd8E1 TRP 69 HH2 -0.56 -0.02 -0.13 -0.04 7.19 6.44 1rd8E1 LEU 70 H -0.02 0.38 -0.06 -0.55 8.37 8.13 1rd8E1 LEU 70 HA -0.84 0.00 0.33 -0.75 4.35 3.08 1rd8E1 LEU 70 HB2 -0.04 0.05 0.18 -0.04 1.64 1.78 1rd8E1 LEU 70 HB3 -0.05 -0.06 -0.14 -0.04 1.64 1.35 1rd8E1 LEU 70 HG -0.15 0.00 -0.06 -0.04 1.64 1.39 1rd8E1 LEU 70 HD13 -0.03 -0.04 -0.19 -0.04 0.93 0.63 1rd8E1 LEU 70 HD23 -0.58 -0.00 -0.11 -0.04 0.89 0.15 1rd8E1 LEU 71 H -0.09 0.22 0.02 -0.55 8.37 7.97 1rd8E1 LEU 71 HA -0.17 0.04 0.48 -0.75 4.35 3.94 1rd8E1 LEU 71 HB2 -0.30 0.03 -0.17 -0.04 1.64 1.16 1rd8E1 LEU 71 HB3 -0.82 -0.12 -0.07 -0.04 1.64 0.59 1rd8E1 LEU 71 HG -0.19 0.07 -0.02 -0.04 1.64 1.45 1rd8E1 LEU 71 HD13 -1.43 -0.03 -0.17 -0.04 0.93 -0.74 1rd8E1 LEU 71 HD23 -0.37 0.00 -0.14 -0.04 0.89 0.35 1rd8E1 GLY 72 H -0.01 -0.15 -0.02 -0.55 8.43 7.71 1rd8E1 GLY 72 HA2 -0.04 0.51 0.65 -0.51 4.01 4.61 1rd8E1 GLY 72 HA3 -0.03 -0.17 0.41 -0.51 4.01 3.70 1rd8E1 ASN 73 H 0.07 0.88 -0.11 -0.55 8.53 8.83 1rd8E1 ASN 73 HA 0.04 0.00 0.35 -0.75 4.76 4.39 1rd8E1 ASN 73 HB2 0.12 0.03 0.08 -0.04 2.88 3.07 1rd8E1 ASN 73 HB3 0.05 0.00 0.04 -0.04 2.79 2.85 1rd8E1 ASN 73 HD21 0.02 -0.07 -0.07 -0.04 7.03 6.86 1rd8E1 ASN 73 HD22 0.07 0.74 0.05 -0.04 7.74 8.56 1rd8E1 PRO 74 HA -0.06 0.12 0.49 -0.51 4.44 4.48 1rd8E1 PRO 74 HB2 0.07 -0.03 0.02 -0.04 2.28 2.30 1rd8E1 PRO 74 HB3 0.08 0.02 -0.05 -0.04 2.02 2.02 1rd8E1 PRO 74 HG2 0.00 0.01 -0.29 -0.04 2.03 1.72 1rd8E1 PRO 74 HG3 -0.03 0.19 -0.07 -0.04 2.03 2.07 1rd8E1 PRO 74 HD2 -0.07 0.04 0.10 -0.04 3.68 3.70 1rd8E1 PRO 74 HD3 -0.14 0.14 0.03 -0.04 3.65 3.64 1rd8E1 GLU 75 H 0.04 0.14 -0.06 -0.55 8.60 8.18 1rd8E1 GLU 75 HA 0.06 0.03 0.37 -0.75 4.29 4.00 1rd8E1 GLU 75 HB2 0.02 -0.03 -0.08 -0.04 2.09 1.97 1rd8E1 GLU 75 HB3 0.02 0.03 -0.01 -0.04 1.99 2.00 1rd8E1 GLU 75 HG2 0.03 -0.02 0.07 -0.04 2.34 2.39 1rd8E1 GLU 75 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1rd8E1 CYS 76 H 0.03 0.03 -0.74 -0.55 8.50 7.28 1rd8E1 CYS 76 HA 0.03 -0.03 0.34 -0.75 4.58 4.17 1rd8E1 CYS 76 HB2 0.05 0.36 -0.04 -0.04 2.97 3.30 1rd8E1 CYS 76 HB3 0.10 0.04 -0.20 -0.04 2.97 2.87 1rd8E1 ASP 77 H -0.00 0.39 -0.11 -0.55 8.40 8.13 1rd8E1 ASP 77 HA -0.02 0.01 0.35 -0.75 4.63 4.21 1rd8E1 ASP 77 HB2 -0.04 0.08 0.05 -0.04 2.71 2.76 1rd8E1 ASP 77 HB3 -0.07 -0.08 -0.01 -0.04 2.70 2.49 1rd8E1 LEU 78 H 0.02 0.24 -0.50 -0.55 8.37 7.59 1rd8E1 LEU 78 HA 0.01 0.00 0.69 -0.75 4.35 4.30 1rd8E1 LEU 78 HB2 0.01 0.08 0.27 -0.04 1.64 1.97 1rd8E1 LEU 78 HB3 0.01 -0.08 0.12 -0.04 1.64 1.65 1rd8E1 LEU 78 HG 0.05 0.05 0.03 -0.04 1.64 1.73 1rd8E1 LEU 78 HD13 0.04 -0.03 0.06 -0.04 0.93 0.96 1rd8E1 LEU 78 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 1rd8E1 LEU 79 H 0.00 0.36 0.10 -0.55 8.37 8.28 1rd8E1 LEU 79 HA -0.03 -0.07 0.45 -0.75 4.35 3.95 1rd8E1 LEU 79 HB2 0.03 0.17 -0.17 -0.04 1.64 1.63 1rd8E1 LEU 79 HB3 -0.05 0.00 0.05 -0.04 1.64 1.60 1rd8E1 LEU 79 HG -0.02 0.41 0.12 -0.04 1.64 2.11 1rd8E1 LEU 79 HD13 -0.05 -0.07 0.05 -0.04 0.93 0.82 1rd8E1 LEU 79 HD23 -0.09 -0.07 0.26 -0.04 0.89 0.96 1rd8E1 LEU 80 H -0.06 0.12 0.18 -0.55 8.37 8.07 1rd8E1 LEU 80 HA 0.02 0.21 0.85 -0.75 4.35 4.67 1rd8E1 LEU 80 HB2 -0.04 -0.02 0.01 -0.04 1.64 1.55 1rd8E1 LEU 80 HB3 0.00 0.00 0.08 -0.04 1.64 1.68 1rd8E1 LEU 80 HG -0.00 0.05 -0.06 -0.04 1.64 1.59 1rd8E1 LEU 80 HD13 -0.03 -0.03 -0.06 -0.04 0.93 0.77 1rd8E1 LEU 80 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 1rd8E1 THR 81 H 0.06 0.29 0.19 -0.55 8.28 8.28 1rd8E1 THR 81 HA -0.03 0.10 0.69 -0.75 4.39 4.39 1rd8E1 THR 81 HB 0.25 -0.04 -0.03 -0.04 4.32 4.47 1rd8E1 THR 81 HG23 0.40 0.03 -0.11 -0.04 1.22 1.50 1rd8E1 ALA 82 H 0.09 0.14 0.12 -0.55 8.40 8.20 1rd8E1 ALA 82 HA 0.13 0.18 0.78 -0.75 4.34 4.67 1rd8E1 ALA 82 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 1rd8E1 SER 82 H 0.13 0.15 0.16 -0.55 8.46 8.34 1rd8E1 SER 82 HA 0.26 0.18 0.56 -0.75 4.49 4.73 1rd8E1 SER 82 HB2 0.09 -0.00 0.23 -0.04 3.95 4.22 1rd8E1 SER 82 HB3 0.11 0.03 0.11 -0.04 3.93 4.14 1rd8E1 SER 83 H 0.20 0.13 -0.35 -0.55 8.46 7.89 1rd8E1 SER 83 HA -0.46 -0.03 0.23 -0.75 4.49 3.48 1rd8E1 SER 83 HB2 -0.15 0.12 0.25 -0.04 3.95 4.13 1rd8E1 SER 83 HB3 -0.06 0.38 -0.20 -0.04 3.93 4.01 1rd8E1 TRP 84 H -0.57 0.50 0.28 -0.55 7.97 7.63 1rd8E1 TRP 84 HA -0.10 0.20 0.49 -0.75 4.62 4.46 1rd8E1 TRP 84 HB2 -0.23 -0.10 0.27 -0.04 3.23 3.13 1rd8E1 TRP 84 HB3 -0.20 0.13 -0.00 -0.04 3.23 3.12 1rd8E1 TRP 84 HD1 -0.17 0.21 -0.37 -0.04 7.22 6.85 1rd8E1 TRP 84 HE1 -0.21 0.58 -0.10 -0.04 10.20 10.43 1rd8E1 TRP 84 HE3 -0.18 0.07 -0.43 -0.04 7.59 7.02 1rd8E1 TRP 84 HZ2 -0.39 0.03 -0.12 -0.04 7.44 6.92 1rd8E1 TRP 84 HZ3 -0.25 0.20 -0.11 -0.04 7.13 6.93 1rd8E1 TRP 84 HH2 -2.22 -0.01 -0.13 -0.04 7.19 4.78 1rd8E1 SER 85 H 0.11 0.28 0.02 -0.55 8.46 8.32 1rd8E1 SER 85 HA 0.08 0.05 0.48 -0.75 4.49 4.35 1rd8E1 SER 85 HB2 0.38 -0.04 -0.10 -0.04 3.95 4.14 1rd8E1 SER 85 HB3 0.23 -0.08 -0.08 -0.04 3.93 3.95 1rd8E1 TYR 86 H 0.01 0.04 0.21 -0.55 8.29 8.00 1rd8E1 TYR 86 HA 0.07 0.38 0.57 -0.75 4.56 4.82 1rd8E1 TYR 86 HB2 -0.04 0.18 0.33 -0.04 3.06 3.49 1rd8E1 TYR 86 HB3 -0.01 0.04 0.09 -0.04 2.98 3.06 1rd8E1 TYR 86 HD2 -0.04 -0.01 -0.20 -0.04 7.15 6.87 1rd8E1 TYR 86 HE2 -0.05 0.01 -0.08 -0.04 6.85 6.69 1rd8E1 ILE 87 H 0.09 0.46 0.43 -0.55 8.25 8.68 1rd8E1 ILE 87 HA -0.43 0.24 1.06 -0.75 4.18 4.28 1rd8E1 ILE 87 HB -0.17 -0.08 0.03 -0.04 1.89 1.63 1rd8E1 ILE 87 HG12 -0.78 -0.00 -0.10 -0.04 1.49 0.56 1rd8E1 ILE 87 HG13 -0.02 -0.00 -0.61 -0.04 1.21 0.53 1rd8E1 ILE 87 HG23 -0.48 -0.01 -0.10 -0.04 0.93 0.30 1rd8E1 ILE 87 HD13 -0.08 0.06 -0.27 -0.04 0.88 0.54 1rd8E1 VAL 88 H -0.35 0.71 0.34 -0.55 8.24 8.40 1rd8E1 VAL 88 HA -0.09 0.30 1.09 -0.75 4.13 4.68 1rd8E1 VAL 88 HB -0.22 -0.00 0.18 -0.04 2.12 2.04 1rd8E1 VAL 88 HG13 -0.08 -0.01 -0.12 -0.04 0.97 0.72 1rd8E1 VAL 88 HG23 -0.14 -0.02 -0.18 -0.04 0.95 0.57 1rd8E1 GLU 89 H -0.11 0.39 0.25 -0.55 8.60 8.59 1rd8E1 GLU 89 HA -0.15 0.24 0.91 -0.75 4.29 4.53 1rd8E1 GLU 89 HB2 -0.09 -0.03 0.03 -0.04 2.09 1.95 1rd8E1 GLU 89 HB3 -0.08 0.07 -0.01 -0.04 1.99 1.92 1rd8E1 GLU 89 HG2 -0.16 0.08 -0.01 -0.04 2.34 2.21 1rd8E1 GLU 89 HG3 -0.15 -0.03 -0.16 -0.04 2.34 1.96 1rd8E1 THR 90 H -0.09 0.25 0.05 -0.55 8.28 7.94 1rd8E1 THR 90 HA -0.06 0.23 0.62 -0.75 4.39 4.43 1rd8E1 THR 90 HB -0.04 -0.11 0.07 -0.04 4.32 4.19 1rd8E1 THR 90 HG23 -0.08 0.10 -0.03 -0.04 1.22 1.17 1rd8E1 SER 91 H -0.03 0.20 -0.01 -0.55 8.46 8.07 1rd8E1 SER 91 HA -0.02 0.10 0.35 -0.75 4.49 4.16 1rd8E1 SER 91 HB2 -0.01 0.02 0.08 -0.04 3.95 3.99 1rd8E1 SER 91 HB3 -0.01 0.01 0.03 -0.04 3.93 3.92 1rd8E1 ASN 92 H -0.03 0.06 -0.70 -0.55 8.53 7.31 1rd8E1 ASN 92 HA -0.02 0.14 0.59 -0.75 4.76 4.72 1rd8E1 ASN 92 HB2 -0.02 -0.00 0.16 -0.04 2.88 2.98 1rd8E1 ASN 92 HB3 -0.01 0.04 0.03 -0.04 2.79 2.81 1rd8E1 ASN 92 HD21 -0.02 0.06 -0.06 -0.04 7.03 6.97 1rd8E1 ASN 92 HD22 -0.02 -0.02 -0.33 -0.04 7.74 7.33 1rd8E1 SER 93 H -0.03 0.28 -0.43 -0.55 8.46 7.74 1rd8E1 SER 93 HA -0.03 0.18 -0.02 -0.75 4.49 3.86 1rd8E1 SER 93 HB2 -0.05 0.06 -0.03 -0.04 3.95 3.89 1rd8E1 SER 93 HB3 -0.05 -0.17 -0.53 -0.04 3.93 3.13 1rd8E1 GLU 94 H -0.01 0.29 -0.26 -0.55 8.60 8.06 1rd8E1 GLU 94 HA -0.00 0.13 0.50 -0.75 4.29 4.17 1rd8E1 GLU 94 HB2 -0.00 0.05 0.03 -0.04 2.09 2.13 1rd8E1 GLU 94 HB3 0.00 -0.01 0.09 -0.04 1.99 2.03 1rd8E1 GLU 94 HG2 -0.01 -0.02 -0.05 -0.04 2.34 2.23 1rd8E1 GLU 94 HG3 -0.00 0.02 -0.00 -0.04 2.34 2.32 1rd8E1 ASN 95 H -0.00 0.26 -0.19 -0.55 8.53 8.05 1rd8E1 ASN 95 HA 0.01 0.14 0.39 -0.75 4.76 4.55 1rd8E1 ASN 95 HB2 0.01 0.09 0.08 -0.04 2.88 3.02 1rd8E1 ASN 95 HB3 0.02 -0.04 -0.04 -0.04 2.79 2.69 1rd8E1 ASN 95 HD21 0.01 0.03 -0.06 -0.04 7.03 6.97 1rd8E1 ASN 95 HD22 0.01 0.02 -0.06 -0.04 7.74 7.67 1rd8E1 GLY 96 H 0.01 0.32 0.03 -0.55 8.43 8.24 1rd8E1 GLY 96 HA2 0.00 0.02 0.91 -0.51 4.01 4.43 1rd8E1 GLY 96 HA3 -0.03 -0.04 0.28 -0.51 4.01 3.71 1rd8E1 THR 96 H -0.03 0.14 -0.00 -0.55 8.28 7.84 1rd8E1 THR 96 HA 0.09 0.09 0.42 -0.75 4.39 4.23 1rd8E1 THR 96 HB -0.08 -0.05 -0.02 -0.04 4.32 4.12 1rd8E1 THR 96 HG23 0.04 -0.00 0.07 -0.04 1.22 1.29 1rd8E1 CYS 97 H 0.13 0.35 0.11 -0.55 8.50 8.54 1rd8E1 CYS 97 HA 0.05 0.03 0.26 -0.75 4.58 4.16 1rd8E1 CYS 97 HB2 -0.01 0.27 -0.10 -0.04 2.97 3.08 1rd8E1 CYS 97 HB3 -0.00 -0.05 0.04 -0.04 2.97 2.92 1rd8E1 TYR 98 H 0.35 0.00 -0.40 -0.55 8.29 7.70 1rd8E1 TYR 98 HA 0.11 0.22 0.84 -0.75 4.56 4.97 1rd8E1 TYR 98 HB2 0.10 -0.09 -0.12 -0.04 3.06 2.90 1rd8E1 TYR 98 HB3 0.33 -0.04 -0.08 -0.04 2.98 3.14 1rd8E1 TYR 98 HD2 0.17 -0.00 -0.29 -0.04 7.15 6.99 1rd8E1 TYR 98 HE2 0.26 -0.08 -0.40 -0.04 6.85 6.59 1rd8E1 PRO 99 HA 0.08 -0.00 0.20 -0.51 4.44 4.21 1rd8E1 PRO 99 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.22 1rd8E1 PRO 99 HB3 -0.04 -0.06 0.10 -0.04 2.02 1.98 1rd8E1 PRO 99 HG2 -0.31 0.15 0.20 -0.04 2.03 2.03 1rd8E1 PRO 99 HG3 -0.23 0.15 0.20 -0.04 2.03 2.11 1rd8E1 PRO 99 HD2 -0.93 -0.02 0.19 -0.04 3.68 2.89 1rd8E1 PRO 99 HD3 -0.19 0.21 0.17 -0.04 3.65 3.80 1rd8E1 GLY 100 H 0.10 0.18 0.23 -0.55 8.43 8.39 1rd8E1 GLY 100 HA2 0.05 -0.05 0.41 -0.51 4.01 3.91 1rd8E1 GLY 100 HA3 0.04 0.48 0.54 -0.51 4.01 4.56 1rd8E1 ASP 101 H -0.05 0.20 0.14 -0.55 8.40 8.15 1rd8E1 ASP 101 HA 0.07 0.12 0.83 -0.75 4.63 4.89 1rd8E1 ASP 101 HB2 -0.04 0.00 0.10 -0.04 2.71 2.74 1rd8E1 ASP 101 HB3 -0.01 -0.00 -0.10 -0.04 2.70 2.54 1rd8E1 PHE 102 H 0.18 0.17 0.19 -0.55 8.34 8.32 1rd8E1 PHE 102 HA 0.01 0.27 0.89 -0.75 4.62 5.04 1rd8E1 PHE 102 HB2 -0.17 0.01 0.12 -0.04 3.15 3.06 1rd8E1 PHE 102 HB3 -0.16 -0.11 0.19 -0.04 3.06 2.93 1rd8E1 PHE 102 HD2 -0.04 -0.02 -0.24 -0.04 7.28 6.93 1rd8E1 PHE 102 HE2 -0.14 0.02 -0.12 -0.04 7.38 7.10 1rd8E1 PHE 102 HZ -0.10 0.03 -0.14 -0.04 7.32 7.07 1rd8E1 ILE 103 H -0.25 0.53 0.20 -0.55 8.25 8.18 1rd8E1 ILE 103 HA 0.09 -0.01 0.48 -0.75 4.18 3.99 1rd8E1 ILE 103 HB -0.15 0.01 0.10 -0.04 1.89 1.81 1rd8E1 ILE 103 HG12 -0.93 0.11 -0.04 -0.04 1.49 0.59 1rd8E1 ILE 103 HG13 -0.41 0.03 -0.03 -0.04 1.21 0.76 1rd8E1 ILE 103 HG23 0.05 0.00 -0.03 -0.04 0.93 0.91 1rd8E1 ILE 103 HD13 -0.14 -0.04 -0.20 -0.04 0.88 0.46 1rd8E1 ASP 104 H 0.19 0.14 0.21 -0.55 8.40 8.39 1rd8E1 ASP 104 HA 0.25 -0.02 0.37 -0.75 4.63 4.48 1rd8E1 ASP 104 HB2 0.39 0.22 -0.01 -0.04 2.71 3.27 1rd8E1 ASP 104 HB3 0.46 -0.10 0.21 -0.04 2.70 3.23 1rd8E1 TYR 105 H 0.40 0.25 -0.12 -0.55 8.29 8.27 1rd8E1 TYR 105 HA 0.07 0.12 0.24 -0.75 4.56 4.24 1rd8E1 TYR 105 HB2 0.10 0.16 0.06 -0.04 3.06 3.33 1rd8E1 TYR 105 HB3 0.02 -0.04 0.10 -0.04 2.98 3.02 1rd8E1 TYR 105 HD2 -0.60 0.05 -0.03 -0.04 7.15 6.54 1rd8E1 TYR 105 HE2 -0.35 0.02 -0.08 -0.04 6.85 6.40 1rd8E1 GLU 106 H 0.12 0.07 -0.15 -0.55 8.60 8.09 1rd8E1 GLU 106 HA -0.21 0.09 0.29 -0.75 4.29 3.70 1rd8E1 GLU 106 HB2 0.05 -0.04 0.05 -0.04 2.09 2.12 1rd8E1 GLU 106 HB3 -0.01 0.08 -0.01 -0.04 1.99 2.00 1rd8E1 GLU 106 HG2 0.01 0.07 0.01 -0.04 2.34 2.39 1rd8E1 GLU 106 HG3 -0.07 0.04 -0.00 -0.04 2.34 2.27 1rd8E1 GLU 107 H 0.18 0.04 -0.37 -0.55 8.60 7.90 1rd8E1 GLU 107 HA 0.10 0.08 0.39 -0.75 4.29 4.11 1rd8E1 GLU 107 HB2 0.47 0.07 0.13 -0.04 2.09 2.72 1rd8E1 GLU 107 HB3 0.39 0.05 -0.05 -0.04 1.99 2.34 1rd8E1 GLU 107 HG2 0.15 -0.10 0.01 -0.04 2.34 2.36 1rd8E1 GLU 107 HG3 0.19 0.03 0.03 -0.04 2.34 2.55 1rd8E1 LEU 108 H 0.18 0.55 -0.06 -0.55 8.37 8.50 1rd8E1 LEU 108 HA -0.54 0.03 0.40 -0.75 4.35 3.49 1rd8E1 LEU 108 HB2 -1.28 0.07 0.05 -0.04 1.64 0.44 1rd8E1 LEU 108 HB3 -0.34 0.05 0.03 -0.04 1.64 1.34 1rd8E1 LEU 108 HG -0.39 -0.01 -0.29 -0.04 1.64 0.91 1rd8E1 LEU 108 HD13 -1.16 -0.01 -0.09 -0.04 0.93 -0.37 1rd8E1 LEU 108 HD23 -0.64 -0.00 -0.15 -0.04 0.89 0.05 1rd8E1 ARG 109 H -0.24 0.46 -0.31 -0.55 8.46 7.82 1rd8E1 ARG 109 HA -0.17 -0.00 0.24 -0.75 4.34 3.65 1rd8E1 ARG 109 HB2 -0.28 0.14 0.08 -0.04 1.90 1.79 1rd8E1 ARG 109 HB3 -0.24 -0.04 -0.06 -0.04 1.80 1.41 1rd8E1 ARG 109 HG2 -0.48 -0.11 -0.05 -0.04 1.67 0.99 1rd8E1 ARG 109 HG3 -0.78 0.17 0.01 -0.04 1.67 1.03 1rd8E1 ARG 109 HD2 -2.04 -0.11 -0.10 -0.04 3.22 0.92 1rd8E1 ARG 109 HD3 -0.87 -0.02 -0.22 -0.04 3.22 2.07 1rd8E1 GLU 110 H -0.07 0.40 -0.26 -0.55 8.60 8.12 1rd8E1 GLU 110 HA -0.03 -0.01 0.37 -0.75 4.29 3.87 1rd8E1 GLU 110 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 1rd8E1 GLU 110 HB3 0.02 0.12 0.18 -0.04 1.99 2.27 1rd8E1 GLU 110 HG2 0.03 -0.05 -0.02 -0.04 2.34 2.26 1rd8E1 GLU 110 HG3 0.02 0.03 -0.21 -0.04 2.34 2.14 1rd8E1 GLN 111 H -0.02 0.46 -0.20 -0.55 8.47 8.16 1rd8E1 GLN 111 HA 0.03 0.09 0.31 -0.75 4.36 4.05 1rd8E1 GLN 111 HB2 -0.02 0.02 0.05 -0.04 2.15 2.16 1rd8E1 GLN 111 HB3 0.06 -0.05 0.05 -0.04 2.02 2.04 1rd8E1 GLN 111 HG2 0.08 0.00 -0.05 -0.04 2.40 2.39 1rd8E1 GLN 111 HG3 0.10 0.20 0.03 -0.04 2.39 2.69 1rd8E1 GLN 111 HE21 0.25 -0.03 -0.04 -0.04 6.97 7.11 1rd8E1 GLN 111 HE22 0.22 -0.02 -0.05 -0.04 7.69 7.79 1rd8E1 LEU 112 H -0.01 0.37 -0.50 -0.55 8.37 7.69 1rd8E1 LEU 112 HA 0.09 0.09 0.56 -0.75 4.35 4.34 1rd8E1 LEU 112 HB2 0.03 0.17 -0.04 -0.04 1.64 1.75 1rd8E1 LEU 112 HB3 0.23 -0.06 -0.06 -0.04 1.64 1.71 1rd8E1 LEU 112 HG 0.24 -0.04 -0.12 -0.04 1.64 1.67 1rd8E1 LEU 112 HD13 0.05 0.00 -0.27 -0.04 0.93 0.67 1rd8E1 LEU 112 HD23 -0.04 0.00 -0.19 -0.04 0.89 0.62 1rd8E1 SER 113 H 0.05 0.41 -0.33 -0.55 8.46 8.04 1rd8E1 SER 113 HA 0.15 -0.00 0.13 -0.75 4.49 4.02 1rd8E1 SER 113 HB2 0.06 -0.09 -0.04 -0.04 3.95 3.83 1rd8E1 SER 113 HB3 0.02 0.17 -0.01 -0.04 3.93 4.07 1rd8E1 SER 114 H 0.01 0.25 -0.53 -0.55 8.46 7.65 1rd8E1 SER 114 HA -0.10 0.40 0.62 -0.75 4.49 4.65 1rd8E1 SER 114 HB2 -0.06 0.02 0.06 -0.04 3.95 3.93 1rd8E1 SER 114 HB3 0.01 0.11 -0.00 -0.04 3.93 4.01 1rd8E1 VAL 115 H -0.82 0.39 0.21 -0.55 8.24 7.47 1rd8E1 VAL 115 HA -0.29 0.20 0.85 -0.75 4.13 4.15 1rd8E1 VAL 115 HB -1.90 -0.03 -0.08 -0.04 2.12 0.06 1rd8E1 VAL 115 HG13 -0.12 -0.04 -0.11 -0.04 0.97 0.67 1rd8E1 VAL 115 HG23 -0.27 0.07 -0.26 -0.04 0.95 0.45 1rd8E1 SER 116 H -0.18 0.10 0.27 -0.55 8.46 8.11 1rd8E1 SER 116 HA -0.16 0.18 0.90 -0.75 4.49 4.66 1rd8E1 SER 116 HB2 -0.08 0.07 -0.02 -0.04 3.95 3.87 1rd8E1 SER 116 HB3 -0.05 -0.14 0.19 -0.04 3.93 3.88 1rd8E1 SER 117 H -0.03 -0.27 0.18 -0.55 8.46 7.79 1rd8E1 SER 117 HA 0.02 0.47 1.10 -0.75 4.49 5.33 1rd8E1 SER 117 HB2 0.02 0.05 0.13 -0.04 3.95 4.11 1rd8E1 SER 117 HB3 0.00 0.03 -0.06 -0.04 3.93 3.85 1rd8E1 PHE 118 H 0.14 0.44 -0.03 -0.55 8.34 8.34 1rd8E1 PHE 118 HA 0.08 0.09 0.40 -0.75 4.62 4.44 1rd8E1 PHE 118 HB2 0.01 -0.02 -0.08 -0.04 3.15 3.02 1rd8E1 PHE 118 HB3 0.28 0.08 -0.07 -0.04 3.06 3.31 1rd8E1 PHE 118 HD2 0.22 -0.04 -0.15 -0.04 7.28 7.27 1rd8E1 PHE 118 HE2 -0.00 0.01 -0.15 -0.04 7.38 7.20 1rd8E1 PHE 118 HZ -0.79 0.01 -0.13 -0.04 7.32 6.36 1rd8E1 GLU 119 H -0.40 0.14 0.21 -0.55 8.60 8.00 1rd8E1 GLU 119 HA 0.08 0.04 0.50 -0.75 4.29 4.15 1rd8E1 GLU 119 HB2 0.04 0.06 0.13 -0.04 2.09 2.28 1rd8E1 GLU 119 HB3 0.01 0.15 -0.05 -0.04 1.99 2.05 1rd8E1 GLU 119 HG2 0.05 -0.12 -0.15 -0.04 2.34 2.08 1rd8E1 GLU 119 HG3 0.06 0.08 -0.23 -0.04 2.34 2.21 1rd8E1 LYS 120 H 0.08 0.18 0.13 -0.55 8.42 8.26 1rd8E1 LYS 120 HA -0.18 0.25 1.11 -0.75 4.32 4.75 1rd8E1 LYS 120 HB2 0.13 -0.01 0.05 -0.04 1.87 2.00 1rd8E1 LYS 120 HB3 -0.02 -0.04 0.11 -0.04 1.79 1.80 1rd8E1 LYS 120 HG2 -0.27 -0.07 -0.33 -0.04 1.46 0.75 1rd8E1 LYS 120 HG3 -0.60 0.20 0.05 -0.04 1.46 1.07 1rd8E1 LYS 120 HD2 -0.52 -0.01 -0.09 -0.04 1.69 1.03 1rd8E1 LYS 120 HD3 -0.15 0.03 -0.07 -0.04 1.68 1.44 1rd8E1 LYS 120 HE2 -0.17 -0.03 -0.06 -0.04 2.99 2.69 1rd8E1 LYS 120 HE3 -0.63 -0.04 -0.11 -0.04 2.99 2.17 1rd8E1 PHE 121 H -0.34 0.65 0.30 -0.55 8.34 8.41 1rd8E1 PHE 121 HA 0.02 0.17 0.85 -0.75 4.62 4.90 1rd8E1 PHE 121 HB2 -0.05 -0.00 -0.00 -0.04 3.15 3.06 1rd8E1 PHE 121 HB3 -0.05 0.04 -0.31 -0.04 3.06 2.70 1rd8E1 PHE 121 HD2 -0.13 0.12 -0.33 -0.04 7.28 6.89 1rd8E1 PHE 121 HE2 -0.41 0.04 -0.28 -0.04 7.38 6.68 1rd8E1 PHE 121 HZ -0.33 -0.01 -0.13 -0.04 7.32 6.82 1rd8E1 GLU 122 H 0.12 0.18 0.10 -0.55 8.60 8.44 1rd8E1 GLU 122 HA -0.75 0.20 0.71 -0.75 4.29 3.69 1rd8E1 GLU 122 HB2 -0.10 0.00 0.07 -0.04 2.09 2.02 1rd8E1 GLU 122 HB3 -0.03 -0.01 0.16 -0.04 1.99 2.07 1rd8E1 GLU 122 HG2 -0.02 -0.01 -0.26 -0.04 2.34 2.01 1rd8E1 GLU 122 HG3 -0.54 0.09 -0.10 -0.04 2.34 1.75 1rd8E1 ILE 123 H -0.57 0.31 0.27 -0.55 8.25 7.71 1rd8E1 ILE 123 HA -0.36 0.03 0.52 -0.75 4.18 3.61 1rd8E1 ILE 123 HB -1.06 -0.08 -0.03 -0.04 1.89 0.68 1rd8E1 ILE 123 HG12 -1.58 0.05 -0.20 -0.04 1.49 -0.28 1rd8E1 ILE 123 HG13 -1.40 -0.06 0.02 -0.04 1.21 -0.27 1rd8E1 ILE 123 HG23 -0.60 0.05 -0.37 -0.04 0.93 -0.03 1rd8E1 ILE 123 HD13 -0.64 -0.01 -0.09 -0.04 0.88 0.09 1rd8E1 PHE 124 H -0.11 0.46 -0.17 -0.55 8.34 7.96 1rd8E1 PHE 124 HA -0.16 0.18 0.80 -0.75 4.62 4.68 1rd8E1 PHE 124 HB2 0.03 0.28 0.10 -0.04 3.15 3.53 1rd8E1 PHE 124 HB3 -0.22 -0.02 -0.03 -0.04 3.06 2.75 1rd8E1 PHE 124 HD2 -0.11 0.16 -0.02 -0.04 7.28 7.28 1rd8E1 PHE 124 HE2 -0.20 -0.03 -0.18 -0.04 7.38 6.93 1rd8E1 PHE 124 HZ 0.16 -0.09 -0.12 -0.04 7.32 7.23 1rd8E1 PRO 125 HA 0.13 0.01 0.50 -0.51 4.44 4.57 1rd8E1 PRO 125 HB2 -0.01 -0.10 -0.02 -0.04 2.28 2.10 1rd8E1 PRO 125 HB3 0.05 0.06 0.06 -0.04 2.02 2.14 1rd8E1 PRO 125 HG2 -0.07 -0.01 0.02 -0.04 2.03 1.92 1rd8E1 PRO 125 HG3 -0.00 0.07 0.00 -0.04 2.03 2.06 1rd8E1 PRO 125 HD2 0.02 0.19 0.02 -0.04 3.68 3.86 1rd8E1 PRO 125 HD3 0.00 0.23 -0.25 -0.04 3.65 3.60 1rd8E1 LYS 125 H -0.32 0.16 0.17 -0.55 8.42 7.87 1rd8E1 LYS 125 HA -0.25 0.12 0.38 -0.75 4.32 3.82 1rd8E1 LYS 125 HB2 -1.68 0.09 0.09 -0.04 1.87 0.34 1rd8E1 LYS 125 HB3 -0.31 -0.11 0.12 -0.04 1.79 1.45 1rd8E1 LYS 125 HG2 -0.19 -0.01 -0.33 -0.04 1.46 0.89 1rd8E1 LYS 125 HG3 -0.39 0.03 -0.08 -0.04 1.46 0.98 1rd8E1 LYS 125 HD2 -0.88 0.05 -0.05 -0.04 1.69 0.77 1rd8E1 LYS 125 HD3 -0.12 -0.05 -0.06 -0.04 1.68 1.40 1rd8E1 LYS 125 HE2 -0.08 -0.09 -0.20 -0.04 2.99 2.58 1rd8E1 LYS 125 HE3 -0.18 0.12 -0.17 -0.04 2.99 2.72 1rd8E1 THR 125 H -0.03 0.07 -0.07 -0.55 8.28 7.71 1rd8E1 THR 125 HA -0.03 0.07 0.34 -0.75 4.39 4.02 1rd8E1 THR 125 HB 0.01 -0.08 0.01 -0.04 4.32 4.22 1rd8E1 THR 125 HG23 -0.01 0.02 -0.21 -0.04 1.22 0.98 1rd8E1 SER 125 H -0.11 0.12 -0.48 -0.55 8.46 7.45 1rd8E1 SER 125 HA -0.08 0.24 0.93 -0.75 4.49 4.83 1rd8E1 SER 125 HB2 -0.08 0.01 0.06 -0.04 3.95 3.89 1rd8E1 SER 125 HB3 -0.05 -0.05 -0.12 -0.04 3.93 3.66 1rd8E1 SER 126 H -0.34 0.36 -0.03 -0.55 8.46 7.90 1rd8E1 SER 126 HA -0.53 0.06 0.35 -0.75 4.49 3.61 1rd8E1 SER 126 HB2 -1.33 0.07 -0.09 -0.04 3.95 2.56 1rd8E1 SER 126 HB3 -1.92 -0.07 -0.03 -0.04 3.93 1.87 1rd8E1 TRP 127 H -0.17 0.16 -0.26 -0.55 7.97 7.16 1rd8E1 TRP 127 HA -0.07 0.21 0.98 -0.75 4.62 4.98 1rd8E1 TRP 127 HB2 -0.12 0.06 0.04 -0.04 3.23 3.16 1rd8E1 TRP 127 HB3 -0.11 -0.06 -0.01 -0.04 3.23 3.00 1rd8E1 TRP 127 HD1 -0.25 0.05 -0.09 -0.04 7.22 6.89 1rd8E1 TRP 127 HE1 -0.27 0.09 -0.18 -0.04 10.20 9.80 1rd8E1 TRP 127 HE3 -0.26 -0.01 -0.07 -0.04 7.59 7.21 1rd8E1 TRP 127 HZ2 -0.45 0.12 -0.08 -0.04 7.44 6.99 1rd8E1 TRP 127 HZ3 -0.34 -0.09 -0.11 -0.04 7.13 6.55 1rd8E1 TRP 127 HH2 -0.74 -0.05 -0.07 -0.04 7.19 6.28 1rd8E1 PRO 128 HA 0.00 0.10 0.34 -0.51 4.44 4.37 1rd8E1 PRO 128 HB2 -0.02 0.01 0.01 -0.04 2.28 2.24 1rd8E1 PRO 128 HB3 -0.03 0.04 0.08 -0.04 2.02 2.07 1rd8E1 PRO 128 HG2 -0.00 -0.05 0.08 -0.04 2.03 2.02 1rd8E1 PRO 128 HG3 -0.04 0.06 0.03 -0.04 2.03 2.05 1rd8E1 PRO 128 HD2 -0.01 0.18 0.00 -0.04 3.68 3.81 1rd8E1 PRO 128 HD3 -0.09 0.25 -0.25 -0.04 3.65 3.52 1rd8E1 ASN 129 H 0.06 0.08 -0.15 -0.55 8.53 7.97 1rd8E1 ASN 129 HA -0.09 0.11 0.53 -0.75 4.76 4.56 1rd8E1 ASN 129 HB2 -0.03 0.01 -0.00 -0.04 2.88 2.81 1rd8E1 ASN 129 HB3 -0.23 0.01 0.06 -0.04 2.79 2.59 1rd8E1 ASN 129 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.95 1rd8E1 ASN 129 HD22 -0.00 0.05 0.00 -0.04 7.74 7.75 1rd8E1 HIS 130 H 0.15 0.15 -0.37 -0.55 8.41 7.80 1rd8E1 HIS 130 HA -0.20 0.15 0.95 -0.75 4.63 4.78 1rd8E1 HIS 130 HB2 -0.15 -0.02 -0.04 -0.04 3.26 3.01 1rd8E1 HIS 130 HB3 -0.37 0.00 0.02 -0.04 3.20 2.81 1rd8E1 HIS 130 HD2 -1.67 -0.03 -0.15 -0.04 6.97 5.07 1rd8E1 HIS 130 HE1 -0.04 0.03 -0.16 -0.04 7.75 7.53 1rd8E1 GLU 131 H -0.09 0.72 0.24 -0.55 8.60 8.92 1rd8E1 GLU 131 HA -0.06 0.08 0.93 -0.75 4.29 4.49 1rd8E1 GLU 131 HB2 -0.08 0.00 0.03 -0.04 2.09 2.00 1rd8E1 GLU 131 HB3 -0.10 0.22 -0.04 -0.04 1.99 2.03 1rd8E1 GLU 131 HG2 -0.11 0.05 -0.03 -0.04 2.34 2.21 1rd8E1 GLU 131 HG3 -0.12 -0.04 -0.28 -0.04 2.34 1.86 1rd8E1 THR 132 H -0.06 0.12 0.18 -0.55 8.28 7.97 1rd8E1 THR 132 HA -0.15 0.27 0.79 -0.75 4.39 4.54 1rd8E1 THR 132 HB -0.14 -0.03 -0.04 -0.04 4.32 4.08 1rd8E1 THR 132 HG23 0.03 0.06 -0.16 -0.04 1.22 1.11 1rd8E1 THR 133 H -0.07 -0.01 0.10 -0.55 8.28 7.75 1rd8E1 THR 133 HA -0.04 0.05 0.37 -0.75 4.39 4.01 1rd8E1 THR 133 HB -0.06 -0.02 0.06 -0.04 4.32 4.25 1rd8E1 THR 133 HG23 -0.03 -0.01 -0.10 -0.04 1.22 1.05 1rd8E1 LYS 133 H -0.13 0.08 -0.26 -0.55 8.42 7.57 1rd8E1 LYS 133 HA -0.12 0.11 0.72 -0.75 4.32 4.27 1rd8E1 LYS 133 HB2 -0.14 0.01 0.01 -0.04 1.87 1.71 1rd8E1 LYS 133 HB3 -0.18 -0.08 0.09 -0.04 1.79 1.58 1rd8E1 LYS 133 HG2 -0.07 -0.04 -0.16 -0.04 1.46 1.15 1rd8E1 LYS 133 HG3 -0.09 -0.04 -0.02 -0.04 1.46 1.28 1rd8E1 LYS 133 HD2 -0.05 -0.08 0.04 -0.04 1.69 1.56 1rd8E1 LYS 133 HD3 -0.04 0.52 0.05 -0.04 1.68 2.18 1rd8E1 LYS 133 HE2 -0.02 -0.06 -0.02 -0.04 2.99 2.84 1rd8E1 LYS 133 HE3 -0.00 0.01 -0.00 -0.04 2.99 2.95 1rd8E1 GLY 134 H -0.27 -0.02 0.08 -0.55 8.43 7.67 1rd8E1 GLY 134 HA2 -0.95 -0.04 0.30 -0.51 4.01 2.82 1rd8E1 GLY 134 HA3 -0.57 0.40 0.88 -0.51 4.01 4.22 1rd8E1 VAL 135 H -0.25 0.08 0.17 -0.55 8.24 7.69 1rd8E1 VAL 135 HA 0.22 0.24 0.56 -0.75 4.13 4.41 1rd8E1 VAL 135 HB 0.12 0.04 -0.29 -0.04 2.12 1.95 1rd8E1 VAL 135 HG13 0.06 0.00 -0.35 -0.04 0.97 0.65 1rd8E1 VAL 135 HG23 -0.01 -0.05 -0.17 -0.04 0.95 0.68 1rd8E1 THR 136 H 0.24 0.81 0.29 -0.55 8.28 9.07 1rd8E1 THR 136 HA 0.16 0.09 0.75 -0.75 4.39 4.63 1rd8E1 THR 136 HB 0.56 0.13 -0.23 -0.04 4.32 4.74 1rd8E1 THR 136 HG23 0.51 -0.08 -0.08 -0.04 1.22 1.53 1rd8E1 ALA 137 H 0.12 0.18 0.13 -0.55 8.40 8.29 1rd8E1 ALA 137 HA 0.07 0.06 0.40 -0.75 4.34 4.12 1rd8E1 ALA 137 HB3 0.05 0.02 0.04 -0.04 1.41 1.49 1rd8E1 ALA 138 H 0.13 0.03 -0.21 -0.55 8.40 7.81 1rd8E1 ALA 138 HA 0.04 0.07 0.38 -0.75 4.34 4.08 1rd8E1 ALA 138 HB3 0.10 0.08 0.04 -0.04 1.41 1.59 1rd8E1 CYS 139 H 0.13 0.19 -0.52 -0.55 8.50 7.76 1rd8E1 CYS 139 HA -0.03 0.11 0.78 -0.75 4.58 4.69 1rd8E1 CYS 139 HB2 -0.03 0.09 -0.06 -0.04 2.97 2.92 1rd8E1 CYS 139 HB3 -0.21 -0.02 -0.15 -0.04 2.97 2.55 1rd8E1 SER 140 H 0.04 0.22 -0.00 -0.55 8.46 8.18 1rd8E1 SER 140 HA 0.10 0.14 1.09 -0.75 4.49 5.07 1rd8E1 SER 140 HB2 0.04 -0.12 -0.26 -0.04 3.95 3.57 1rd8E1 SER 140 HB3 0.06 -0.01 -0.16 -0.04 3.93 3.77 1rd8E1 TYR 141 H 0.17 0.51 0.10 -0.55 8.29 8.53 1rd8E1 TYR 141 HA 0.01 0.07 0.80 -0.75 4.56 4.69 1rd8E1 TYR 141 HB2 0.02 -0.01 -0.09 -0.04 3.06 2.94 1rd8E1 TYR 141 HB3 0.04 0.05 0.03 -0.04 2.98 3.06 1rd8E1 TYR 141 HD2 0.02 -0.00 -0.08 -0.04 7.15 7.05 1rd8E1 TYR 141 HE2 0.02 0.01 -0.06 -0.04 6.85 6.78 1rd8E1 ALA 142 H -0.35 0.16 0.09 -0.55 8.40 7.75 1rd8E1 ALA 142 HA -0.32 0.03 0.33 -0.75 4.34 3.63 1rd8E1 ALA 142 HB3 -0.70 0.06 0.02 -0.04 1.41 0.74 1rd8E1 GLY 143 H -0.08 0.05 -0.31 -0.55 8.43 7.55 1rd8E1 GLY 143 HA2 -0.03 -0.02 0.24 -0.51 4.01 3.69 1rd8E1 GLY 143 HA3 -0.04 0.08 0.26 -0.51 4.01 3.79 1rd8E1 ALA 144 H -0.02 0.43 -0.61 -0.55 8.40 7.65 1rd8E1 ALA 144 HA 0.02 0.08 0.72 -0.75 4.34 4.41 1rd8E1 ALA 144 HB3 0.04 0.02 0.04 -0.04 1.41 1.47 1rd8E1 SER 145 H 0.04 0.07 0.10 -0.55 8.46 8.12 1rd8E1 SER 145 HA 0.08 0.12 0.35 -0.75 4.49 4.29 1rd8E1 SER 145 HB2 0.05 -0.03 -0.04 -0.04 3.95 3.88 1rd8E1 SER 145 HB3 0.04 -0.00 0.04 -0.04 3.93 3.97 1rd8E1 SER 146 H 0.13 0.60 0.34 -0.55 8.46 8.99 1rd8E1 SER 146 HA 0.16 0.13 0.74 -0.75 4.49 4.77 1rd8E1 SER 146 HB2 0.18 -0.05 -0.10 -0.04 3.95 3.94 1rd8E1 SER 146 HB3 0.13 0.04 0.03 -0.04 3.93 4.09 1rd8E1 PHE 147 H 0.20 0.29 0.19 -0.55 8.34 8.48 1rd8E1 PHE 147 HA -0.04 -0.02 0.45 -0.75 4.62 4.27 1rd8E1 PHE 147 HB2 0.20 0.08 -0.11 -0.04 3.15 3.28 1rd8E1 PHE 147 HB3 0.19 0.13 -0.05 -0.04 3.06 3.29 1rd8E1 PHE 147 HD2 0.26 0.18 -0.04 -0.04 7.28 7.64 1rd8E1 PHE 147 HE2 -0.09 -0.04 -0.30 -0.04 7.38 6.91 1rd8E1 PHE 147 HZ -0.11 -0.02 -0.20 -0.04 7.32 6.95 1rd8E1 TYR 148 H -1.55 0.05 0.04 -0.55 8.29 6.28 1rd8E1 TYR 148 HA -0.17 0.20 0.20 -0.75 4.56 4.04 1rd8E1 TYR 148 HB2 -0.38 0.06 0.00 -0.04 3.06 2.70 1rd8E1 TYR 148 HB3 -0.18 -0.33 -0.00 -0.04 2.98 2.43 1rd8E1 TYR 148 HD2 -0.83 0.04 -0.27 -0.04 7.15 6.04 1rd8E1 TYR 148 HE2 -0.14 0.07 -0.11 -0.04 6.85 6.63 1rd8E1 ARG 149 H 0.04 0.60 0.36 -0.55 8.46 8.91 1rd8E1 ARG 149 HA 0.05 0.18 0.62 -0.75 4.34 4.44 1rd8E1 ARG 149 HB2 -0.14 -0.03 0.06 -0.04 1.90 1.75 1rd8E1 ARG 149 HB3 -0.21 -0.02 0.11 -0.04 1.80 1.64 1rd8E1 ARG 149 HG2 -0.06 0.28 -0.01 -0.04 1.67 1.84 1rd8E1 ARG 149 HG3 -0.13 -0.03 -0.00 -0.04 1.67 1.47 1rd8E1 ARG 149 HD2 -0.08 -0.02 0.02 -0.04 3.22 3.10 1rd8E1 ARG 149 HD3 -0.03 0.14 -0.04 -0.04 3.22 3.26 1rd8E1 ASN 150 H 0.04 -0.23 -0.03 -0.55 8.53 7.77 1rd8E1 ASN 150 HA 0.02 0.18 0.73 -0.75 4.76 4.93 1rd8E1 ASN 150 HB2 -0.05 -0.22 0.07 -0.04 2.88 2.64 1rd8E1 ASN 150 HB3 -0.08 0.13 0.16 -0.04 2.79 2.96 1rd8E1 ASN 150 HD21 -0.11 0.09 -0.27 -0.04 7.03 6.69 1rd8E1 ASN 150 HD22 -0.08 -0.09 -0.90 -0.04 7.74 6.63 1rd8E1 LEU 151 H 0.29 0.08 -0.27 -0.55 8.37 7.93 1rd8E1 LEU 151 HA 0.32 0.15 0.94 -0.75 4.35 5.00 1rd8E1 LEU 151 HB2 0.36 -0.10 -0.15 -0.04 1.64 1.71 1rd8E1 LEU 151 HB3 0.32 0.08 -0.15 -0.04 1.64 1.85 1rd8E1 LEU 151 HG -0.03 -0.19 -0.27 -0.04 1.64 1.11 1rd8E1 LEU 151 HD13 -0.10 -0.01 -0.23 -0.04 0.93 0.54 1rd8E1 LEU 151 HD23 0.10 0.04 -0.21 -0.04 0.89 0.78 1rd8E1 LEU 152 H 0.24 0.68 0.05 -0.55 8.37 8.79 1rd8E1 LEU 152 HA 0.22 0.16 0.77 -0.75 4.35 4.74 1rd8E1 LEU 152 HB2 -0.03 -0.01 -0.32 -0.04 1.64 1.25 1rd8E1 LEU 152 HB3 -0.06 0.02 -0.11 -0.04 1.64 1.45 1rd8E1 LEU 152 HG -0.26 -0.01 -0.32 -0.04 1.64 1.01 1rd8E1 LEU 152 HD13 -0.26 -0.01 -0.04 -0.04 0.93 0.58 1rd8E1 LEU 152 HD23 -0.29 -0.01 -0.12 -0.04 0.89 0.43 1rd8E1 TRP 153 H -0.05 0.28 0.06 -0.55 7.97 7.73 1rd8E1 TRP 153 HA -0.27 0.02 0.67 -0.75 4.62 4.29 1rd8E1 TRP 153 HB2 -1.20 -0.07 0.00 -0.04 3.23 1.92 1rd8E1 TRP 153 HB3 -0.52 0.16 0.22 -0.04 3.23 3.05 1rd8E1 TRP 153 HD1 -0.12 0.24 -0.37 -0.04 7.22 6.93 1rd8E1 TRP 153 HE1 -0.02 -0.07 -0.17 -0.04 10.20 9.91 1rd8E1 TRP 153 HE3 -0.87 0.12 -0.28 -0.04 7.59 6.52 1rd8E1 TRP 153 HZ2 -0.70 -0.06 -0.14 -0.04 7.44 6.51 1rd8E1 TRP 153 HZ3 0.01 -0.04 -0.28 -0.04 7.13 6.77 1rd8E1 TRP 153 HH2 -0.11 -0.05 -0.13 -0.04 7.19 6.86 1rd8E1 LEU 154 H -0.05 0.26 0.27 -0.55 8.37 8.31 1rd8E1 LEU 154 HA -0.20 0.30 0.44 -0.75 4.35 4.14 1rd8E1 LEU 154 HB2 -0.30 -0.07 0.06 -0.04 1.64 1.29 1rd8E1 LEU 154 HB3 -0.49 -0.02 -0.03 -0.04 1.64 1.06 1rd8E1 LEU 154 HG -0.62 0.04 0.01 -0.04 1.64 1.02 1rd8E1 LEU 154 HD13 -1.71 -0.02 -0.07 -0.04 0.93 -0.91 1rd8E1 LEU 154 HD23 -0.94 0.01 -0.22 -0.04 0.89 -0.30 1rd8E1 THR 155 H -0.11 0.46 0.36 -0.55 8.28 8.44 1rd8E1 THR 155 HA 0.21 0.06 0.81 -0.75 4.39 4.71 1rd8E1 THR 155 HB -0.18 0.04 0.07 -0.04 4.32 4.21 1rd8E1 THR 155 HG23 -0.16 0.08 0.06 -0.04 1.22 1.16 1rd8E1 LYS 156 H 0.17 0.54 0.31 -0.55 8.42 8.88 1rd8E1 LYS 156 HA -0.01 0.11 0.53 -0.75 4.32 4.20 1rd8E1 LYS 156 HB2 0.05 -0.21 -0.22 -0.04 1.87 1.45 1rd8E1 LYS 156 HB3 0.17 0.05 -0.13 -0.04 1.79 1.84 1rd8E1 LYS 156 HG2 -0.03 0.22 0.05 -0.04 1.46 1.66 1rd8E1 LYS 156 HG3 -0.02 -0.16 -0.16 -0.04 1.46 1.07 1rd8E1 LYS 156 HD2 0.01 -0.22 -0.12 -0.04 1.69 1.33 1rd8E1 LYS 156 HD3 0.03 0.02 -0.36 -0.04 1.68 1.33 1rd8E1 LYS 156 HE2 -0.06 0.67 0.07 -0.04 2.99 3.63 1rd8E1 LYS 156 HE3 -0.03 -0.20 0.01 -0.04 2.99 2.73 1rd8E1 LYS 157 H -0.12 0.40 0.36 -0.55 8.42 8.51 1rd8E1 LYS 157 HA -0.08 0.04 0.49 -0.75 4.32 4.01 1rd8E1 LYS 157 HB2 -0.14 0.18 0.04 -0.04 1.87 1.91 1rd8E1 LYS 157 HB3 -0.09 -0.01 0.02 -0.04 1.79 1.66 1rd8E1 LYS 157 HG2 -0.06 -0.08 -0.02 -0.04 1.46 1.26 1rd8E1 LYS 157 HG3 -0.07 -0.07 -0.08 -0.04 1.46 1.20 1rd8E1 LYS 157 HD2 -0.09 0.04 -0.32 -0.04 1.69 1.28 1rd8E1 LYS 157 HD3 -0.06 -0.10 -0.01 -0.04 1.68 1.47 1rd8E1 LYS 157 HE2 -0.03 0.18 -0.03 -0.04 2.99 3.06 1rd8E1 LYS 157 HE3 -0.03 0.13 0.12 -0.04 2.99 3.16 1rd8E1 GLY 158 H -0.05 0.14 -0.15 -0.55 8.43 7.83 1rd8E1 GLY 158 HA2 -0.04 0.04 0.23 -0.51 4.01 3.73 1rd8E1 GLY 158 HA3 -0.04 0.08 0.47 -0.51 4.01 4.01 1rd8E1 SER 159 H -0.02 0.19 0.02 -0.55 8.46 8.10 1rd8E1 SER 159 HA 0.00 0.04 0.29 -0.75 4.49 4.06 1rd8E1 SER 159 HB2 -0.00 -0.01 0.19 -0.04 3.95 4.09 1rd8E1 SER 159 HB3 -0.01 -0.03 0.06 -0.04 3.93 3.91 1rd8E1 SER 160 H 0.00 -0.03 -0.51 -0.55 8.46 7.37 1rd8E1 SER 160 HA 0.05 0.07 0.23 -0.75 4.49 4.08 1rd8E1 SER 160 HB2 0.00 -0.05 0.04 -0.04 3.95 3.90 1rd8E1 SER 160 HB3 0.00 0.20 0.30 -0.04 3.93 4.39 1rd8E1 TYR 161 H 0.14 0.26 -0.04 -0.55 8.29 8.10 1rd8E1 TYR 161 HA -0.09 0.13 0.72 -0.75 4.56 4.57 1rd8E1 TYR 161 HB2 0.08 -0.09 -0.07 -0.04 3.06 2.94 1rd8E1 TYR 161 HB3 0.08 0.15 0.20 -0.04 2.98 3.37 1rd8E1 TYR 161 HD2 0.20 0.01 -0.24 -0.04 7.15 7.08 1rd8E1 TYR 161 HE2 0.04 0.10 -0.27 -0.04 6.85 6.68 1rd8E1 PRO 162 HA 0.09 0.00 0.70 -0.51 4.44 4.73 1rd8E1 PRO 162 HB2 0.02 0.12 -0.02 -0.04 2.28 2.36 1rd8E1 PRO 162 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 1rd8E1 PRO 162 HG2 -0.27 0.01 -0.02 -0.04 2.03 1.71 1rd8E1 PRO 162 HG3 -0.14 0.03 0.03 -0.04 2.03 1.91 1rd8E1 PRO 162 HD2 -0.47 0.18 0.09 -0.04 3.68 3.44 1rd8E1 PRO 162 HD3 -0.11 0.06 -0.18 -0.04 3.65 3.37 1rd8E1 LYS 163 H 0.12 0.03 0.18 -0.55 8.42 8.19 1rd8E1 LYS 163 HA 0.14 0.18 0.48 -0.75 4.32 4.37 1rd8E1 LYS 163 HB2 0.10 -0.03 0.12 -0.04 1.87 2.02 1rd8E1 LYS 163 HB3 0.09 -0.06 0.12 -0.04 1.79 1.90 1rd8E1 LYS 163 HG2 0.07 0.01 -0.31 -0.04 1.46 1.19 1rd8E1 LYS 163 HG3 0.04 -0.01 -0.07 -0.04 1.46 1.38 1rd8E1 LYS 163 HD2 0.14 -0.02 -0.03 -0.04 1.69 1.74 1rd8E1 LYS 163 HD3 0.08 -0.03 -0.04 -0.04 1.68 1.65 1rd8E1 LYS 163 HE2 0.16 -0.00 -0.09 -0.04 2.99 3.01 1rd8E1 LYS 163 HE3 0.14 -0.03 -0.06 -0.04 2.99 3.00 1rd8E1 LEU 164 H 0.13 0.67 0.48 -0.55 8.37 9.10 1rd8E1 LEU 164 HA 0.15 0.18 0.93 -0.75 4.35 4.86 1rd8E1 LEU 164 HB2 0.13 -0.03 0.07 -0.04 1.64 1.76 1rd8E1 LEU 164 HB3 0.04 0.12 0.03 -0.04 1.64 1.78 1rd8E1 LEU 164 HG -0.03 0.05 0.16 -0.04 1.64 1.78 1rd8E1 LEU 164 HD13 0.01 -0.02 -0.33 -0.04 0.93 0.56 1rd8E1 LEU 164 HD23 -0.86 0.01 -0.08 -0.04 0.89 -0.09 1rd8E1 SER 165 H 0.08 0.23 0.04 -0.55 8.46 8.26 1rd8E1 SER 165 HA 0.05 0.24 0.83 -0.75 4.49 4.86 1rd8E1 SER 165 HB2 0.04 -0.02 -0.21 -0.04 3.95 3.73 1rd8E1 SER 165 HB3 0.03 -0.04 0.11 -0.04 3.93 3.99 1rd8E1 LYS 166 H 0.06 0.31 0.17 -0.55 8.42 8.41 1rd8E1 LYS 166 HA -0.07 0.17 0.93 -0.75 4.32 4.60 1rd8E1 LYS 166 HB2 -0.24 -0.04 -0.04 -0.04 1.87 1.51 1rd8E1 LYS 166 HB3 -0.65 -0.03 -0.03 -0.04 1.79 1.03 1rd8E1 LYS 166 HG2 -0.38 -0.01 0.04 -0.04 1.46 1.06 1rd8E1 LYS 166 HG3 -0.25 0.04 0.17 -0.04 1.46 1.38 1rd8E1 LYS 166 HD2 -0.85 0.02 0.04 -0.04 1.69 0.86 1rd8E1 LYS 166 HD3 -1.48 -0.05 0.01 -0.04 1.68 0.11 1rd8E1 LYS 166 HE2 -0.35 -0.03 0.10 -0.04 2.99 2.67 1rd8E1 LYS 166 HE3 -0.72 0.09 0.22 -0.04 2.99 2.55 1rd8E1 SER 167 H 0.07 0.23 0.18 -0.55 8.46 8.40 1rd8E1 SER 167 HA 0.36 0.05 0.97 -0.75 4.49 5.11 1rd8E1 SER 167 HB2 0.12 0.24 -0.05 -0.04 3.95 4.22 1rd8E1 SER 167 HB3 0.10 -0.07 -0.06 -0.04 3.93 3.86 1rd8E1 TYR 168 H 0.49 0.21 0.26 -0.55 8.29 8.70 1rd8E1 TYR 168 HA 0.12 0.10 0.63 -0.75 4.56 4.66 1rd8E1 TYR 168 HB2 -0.19 0.06 0.07 -0.04 3.06 2.96 1rd8E1 TYR 168 HB3 0.08 -0.03 0.10 -0.04 2.98 3.09 1rd8E1 TYR 168 HD2 0.03 0.10 -0.01 -0.04 7.15 7.23 1rd8E1 TYR 168 HE2 0.11 0.09 0.01 -0.04 6.85 7.01 1rd8E1 VAL 169 H -0.80 0.01 0.22 -0.55 8.24 7.12 1rd8E1 VAL 169 HA -0.17 0.22 1.03 -0.75 4.13 4.45 1rd8E1 VAL 169 HB -0.22 -0.07 -0.03 -0.04 2.12 1.76 1rd8E1 VAL 169 HG13 -0.09 0.03 -0.02 -0.04 0.97 0.84 1rd8E1 VAL 169 HG23 -0.06 0.01 -0.11 -0.04 0.95 0.75 1rd8E1 ASN 170 H -1.91 -0.11 0.10 -0.55 8.53 6.07 1rd8E1 ASN 170 HA -0.22 -0.17 0.39 -0.75 4.76 4.01 1rd8E1 ASN 170 HB2 0.15 -0.18 -0.17 -0.04 2.88 2.64 1rd8E1 ASN 170 HB3 -0.04 0.50 -0.05 -0.04 2.79 3.16 1rd8E1 ASN 170 HD21 0.08 0.20 -0.21 -0.04 7.03 7.06 1rd8E1 ASN 170 HD22 0.11 -0.03 -0.65 -0.04 7.74 7.13 1rd8E1 ASN 171 H -0.18 -0.04 0.06 -0.55 8.53 7.83 1rd8E1 ASN 171 HA -0.07 0.28 0.70 -0.75 4.76 4.91 1rd8E1 ASN 171 HB2 -0.06 -0.01 0.13 -0.04 2.88 2.90 1rd8E1 ASN 171 HB3 -0.09 0.02 0.02 -0.04 2.79 2.69 1rd8E1 ASN 171 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.92 1rd8E1 ASN 171 HD22 -0.05 0.02 -0.01 -0.04 7.74 7.66 1rd8E1 LYS 172 H -0.06 -0.02 -0.18 -0.55 8.42 7.60 1rd8E1 LYS 172 HA -0.08 0.08 0.52 -0.75 4.32 4.09 1rd8E1 LYS 172 HB2 -0.06 0.04 -0.11 -0.04 1.87 1.70 1rd8E1 LYS 172 HB3 -0.12 -0.01 0.06 -0.04 1.79 1.68 1rd8E1 LYS 172 HG2 -0.17 -0.13 -0.00 -0.04 1.46 1.11 1rd8E1 LYS 172 HG3 -0.15 0.05 -0.06 -0.04 1.46 1.26 1rd8E1 LYS 172 HD2 -1.39 -0.01 -0.11 -0.04 1.69 0.14 1rd8E1 LYS 172 HD3 -0.43 0.04 -0.09 -0.04 1.68 1.16 1rd8E1 LYS 172 HE2 -0.21 0.02 -0.04 -0.04 2.99 2.72 1rd8E1 LYS 172 HE3 -0.30 -0.03 -0.08 -0.04 2.99 2.54 1rd8E1 GLY 173 H -0.03 0.09 0.09 -0.55 8.43 8.03 1rd8E1 GLY 173 HA2 -0.01 0.22 0.42 -0.51 4.01 4.12 1rd8E1 GLY 173 HA3 -0.01 -0.02 0.30 -0.51 4.01 3.77 1rd8E1 LYS 174 H -0.00 0.08 -0.40 -0.55 8.42 7.54 1rd8E1 LYS 174 HA 0.02 0.15 0.76 -0.75 4.32 4.50 1rd8E1 LYS 174 HB2 0.03 0.15 -0.01 -0.04 1.87 2.00 1rd8E1 LYS 174 HB3 0.01 0.01 -0.14 -0.04 1.79 1.63 1rd8E1 LYS 174 HG2 -0.01 -0.23 -0.11 -0.04 1.46 1.07 1rd8E1 LYS 174 HG3 -0.00 0.04 -0.18 -0.04 1.46 1.29 1rd8E1 LYS 174 HD2 0.01 -0.01 -0.28 -0.04 1.69 1.37 1rd8E1 LYS 174 HD3 0.00 -0.02 -0.14 -0.04 1.68 1.48 1rd8E1 LYS 174 HE2 -0.02 -0.10 -0.07 -0.04 2.99 2.76 1rd8E1 LYS 174 HE3 -0.03 -0.03 -0.14 -0.04 2.99 2.75 1rd8E1 GLU 175 H 0.06 0.18 0.23 -0.55 8.60 8.52 1rd8E1 GLU 175 HA 0.10 0.23 0.67 -0.75 4.29 4.53 1rd8E1 GLU 175 HB2 0.11 0.01 0.14 -0.04 2.09 2.30 1rd8E1 GLU 175 HB3 0.13 0.03 0.01 -0.04 1.99 2.12 1rd8E1 GLU 175 HG2 0.09 0.02 0.03 -0.04 2.34 2.43 1rd8E1 GLU 175 HG3 0.07 -0.07 0.15 -0.04 2.34 2.45 1rd8E1 VAL 176 H 0.16 0.66 0.32 -0.55 8.24 8.83 1rd8E1 VAL 176 HA 0.20 0.36 1.21 -0.75 4.13 5.15 1rd8E1 VAL 176 HB 0.28 -0.05 0.08 -0.04 2.12 2.39 1rd8E1 VAL 176 HG13 0.25 0.01 -0.19 -0.04 0.97 0.99 1rd8E1 VAL 176 HG23 0.28 0.01 -0.14 -0.04 0.95 1.05 1rd8E1 LEU 177 H 0.22 0.64 0.27 -0.55 8.37 8.94 1rd8E1 LEU 177 HA 0.28 0.20 0.83 -0.75 4.35 4.91 1rd8E1 LEU 177 HB2 0.21 0.00 -0.06 -0.04 1.64 1.75 1rd8E1 LEU 177 HB3 0.27 -0.02 0.13 -0.04 1.64 1.98 1rd8E1 LEU 177 HG 0.27 -0.01 -0.28 -0.04 1.64 1.59 1rd8E1 LEU 177 HD13 0.24 0.01 -0.15 -0.04 0.93 0.99 1rd8E1 LEU 177 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 1rd8E1 VAL 178 H 0.31 0.55 0.28 -0.55 8.24 8.83 1rd8E1 VAL 178 HA 0.12 0.12 0.90 -0.75 4.13 4.52 1rd8E1 VAL 178 HB 0.45 -0.03 -0.01 -0.04 2.12 2.49 1rd8E1 VAL 178 HG13 0.26 0.01 -0.16 -0.04 0.97 1.05 1rd8E1 VAL 178 HG23 0.19 0.02 -0.13 -0.04 0.95 0.99 1rd8E1 LEU 179 H 0.18 0.26 0.20 -0.55 8.37 8.47 1rd8E1 LEU 179 HA 0.19 0.24 1.13 -0.75 4.35 5.16 1rd8E1 LEU 179 HB2 0.07 0.01 -0.01 -0.04 1.64 1.68 1rd8E1 LEU 179 HB3 -0.02 0.07 -0.02 -0.04 1.64 1.63 1rd8E1 LEU 179 HG 0.19 -0.03 -0.21 -0.04 1.64 1.55 1rd8E1 LEU 179 HD13 0.22 -0.02 -0.22 -0.04 0.93 0.86 1rd8E1 LEU 179 HD23 0.06 0.00 -0.22 -0.04 0.89 0.69 1rd8E1 TRP 180 H -0.21 0.44 0.22 -0.55 7.97 7.88 1rd8E1 TRP 180 HA 0.04 0.17 0.52 -0.75 4.62 4.60 1rd8E1 TRP 180 HB2 0.07 0.12 0.17 -0.04 3.23 3.54 1rd8E1 TRP 180 HB3 0.19 -0.01 -0.14 -0.04 3.23 3.22 1rd8E1 TRP 180 HD1 -0.15 0.10 -0.28 -0.04 7.22 6.85 1rd8E1 TRP 180 HE1 -0.71 0.01 -0.20 -0.04 10.20 9.26 1rd8E1 TRP 180 HE3 0.29 -0.09 -0.54 -0.04 7.59 7.21 1rd8E1 TRP 180 HZ2 0.14 0.03 -0.17 -0.04 7.44 7.40 1rd8E1 TRP 180 HZ3 0.01 0.08 -0.26 -0.04 7.13 6.91 1rd8E1 TRP 180 HH2 -0.69 0.04 -0.29 -0.04 7.19 6.20 1rd8E1 GLY 181 H 0.26 0.65 0.31 -0.55 8.43 9.11 1rd8E1 GLY 181 HA2 -0.14 0.19 0.99 -0.51 4.01 4.54 1rd8E1 GLY 181 HA3 -0.08 -0.03 0.28 -0.51 4.01 3.67 1rd8E1 VAL 182 H -0.16 0.60 0.34 -0.55 8.24 8.48 1rd8E1 VAL 182 HA -0.18 0.39 1.03 -0.75 4.13 4.61 1rd8E1 VAL 182 HB -0.11 -0.10 0.13 -0.04 2.12 1.99 1rd8E1 VAL 182 HG13 -0.29 0.02 -0.21 -0.04 0.97 0.45 1rd8E1 VAL 182 HG23 -0.58 -0.01 -0.15 -0.04 0.95 0.18 1rd8E1 HIS 183 H -0.20 0.46 0.21 -0.55 8.41 8.34 1rd8E1 HIS 183 HA -0.26 0.19 0.89 -0.75 4.63 4.69 1rd8E1 HIS 183 HB2 -0.39 -0.01 -0.15 -0.04 3.26 2.67 1rd8E1 HIS 183 HB3 -0.05 -0.06 -0.02 -0.04 3.20 3.03 1rd8E1 HIS 183 HD2 -0.30 0.04 -0.26 -0.04 6.97 6.41 1rd8E1 HIS 183 HE1 0.31 -0.10 -0.13 -0.04 7.75 7.79 1rd8E1 HIS 184 H -0.42 0.79 0.28 -0.55 8.41 8.51 1rd8E1 HIS 184 HA -0.11 0.07 0.76 -0.75 4.63 4.60 1rd8E1 HIS 184 HB2 -0.10 -0.03 0.23 -0.04 3.26 3.32 1rd8E1 HIS 184 HB3 -0.05 0.23 0.07 -0.04 3.20 3.40 1rd8E1 HIS 184 HD2 -0.05 -0.07 -0.16 -0.04 6.97 6.65 1rd8E1 HIS 184 HE1 0.08 0.25 0.09 -0.04 7.75 8.13 1rd8E1 PRO 185 HA 0.10 0.08 0.54 -0.51 4.44 4.65 1rd8E1 PRO 185 HB2 0.13 -0.01 -0.05 -0.04 2.28 2.30 1rd8E1 PRO 185 HB3 0.21 -0.04 0.01 -0.04 2.02 2.16 1rd8E1 PRO 185 HG2 0.31 0.00 -0.01 -0.04 2.03 2.28 1rd8E1 PRO 185 HG3 0.56 0.07 -0.09 -0.04 2.03 2.52 1rd8E1 PRO 185 HD2 0.08 0.07 0.09 -0.04 3.68 3.89 1rd8E1 PRO 185 HD3 0.03 0.31 -0.24 -0.04 3.65 3.71 1rd8E1 PRO 186 HA 0.05 0.46 0.64 -0.51 4.44 5.09 1rd8E1 PRO 186 HB2 0.05 -0.03 0.04 -0.04 2.28 2.30 1rd8E1 PRO 186 HB3 0.07 0.15 -0.30 -0.04 2.02 1.90 1rd8E1 PRO 186 HG2 0.08 -0.04 -0.02 -0.04 2.03 2.01 1rd8E1 PRO 186 HG3 0.10 -0.02 0.02 -0.04 2.03 2.10 1rd8E1 PRO 186 HD2 0.14 -0.01 0.21 -0.04 3.68 3.98 1rd8E1 PRO 186 HD3 0.19 0.13 0.20 -0.04 3.65 4.13 1rd8E1 THR 187 H 0.08 0.14 -0.12 -0.55 8.28 7.83 1rd8E1 THR 187 HA 0.04 0.23 0.50 -0.75 4.39 4.40 1rd8E1 THR 187 HB 0.03 -0.01 0.10 -0.04 4.32 4.41 1rd8E1 THR 187 HG23 0.04 0.06 -0.26 -0.04 1.22 1.01 1rd8E1 GLY 188 H 0.04 0.25 0.10 -0.55 8.43 8.27 1rd8E1 GLY 188 HA2 0.06 0.12 0.41 -0.51 4.01 4.09 1rd8E1 GLY 188 HA3 0.04 0.13 0.32 -0.51 4.01 3.99 1rd8E1 THR 189 H 0.03 0.10 -0.18 -0.55 8.28 7.68 1rd8E1 THR 189 HA 0.02 0.11 0.50 -0.75 4.39 4.27 1rd8E1 THR 189 HB 0.02 -0.05 0.02 -0.04 4.32 4.28 1rd8E1 THR 189 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1rd8E1 ASP 190 H 0.04 0.11 -0.23 -0.55 8.40 7.77 1rd8E1 ASP 190 HA 0.01 0.08 0.41 -0.75 4.63 4.37 1rd8E1 ASP 190 HB2 0.09 0.02 0.16 -0.04 2.71 2.94 1rd8E1 ASP 190 HB3 0.12 0.05 -0.04 -0.04 2.70 2.79 1rd8E1 GLN 191 H 0.08 0.39 -0.09 -0.55 8.47 8.30 1rd8E1 GLN 191 HA 0.17 0.04 0.40 -0.75 4.36 4.22 1rd8E1 GLN 191 HB2 0.08 -0.02 0.20 -0.04 2.15 2.37 1rd8E1 GLN 191 HB3 0.09 -0.05 -0.03 -0.04 2.02 1.99 1rd8E1 GLN 191 HG2 0.15 -0.00 0.01 -0.04 2.40 2.52 1rd8E1 GLN 191 HG3 0.10 0.09 0.03 -0.04 2.39 2.57 1rd8E1 GLN 191 HE21 0.20 0.05 -0.17 -0.04 6.97 7.00 1rd8E1 GLN 191 HE22 0.14 -0.15 -0.31 -0.04 7.69 7.33 1rd8E1 GLN 192 H 0.03 0.51 -0.22 -0.55 8.47 8.24 1rd8E1 GLN 192 HA 0.03 -0.17 0.47 -0.75 4.36 3.94 1rd8E1 GLN 192 HB2 0.02 -0.04 0.15 -0.04 2.15 2.24 1rd8E1 GLN 192 HB3 0.01 0.20 0.24 -0.04 2.02 2.42 1rd8E1 GLN 192 HG2 -0.00 0.07 -0.22 -0.04 2.40 2.20 1rd8E1 GLN 192 HG3 0.01 -0.06 0.04 -0.04 2.39 2.34 1rd8E1 GLN 192 HE21 0.00 -0.01 -0.01 -0.04 6.97 6.92 1rd8E1 GLN 192 HE22 -0.00 0.02 -0.04 -0.04 7.69 7.64 1rd8E1 SER 193 H -0.02 0.56 0.07 -0.55 8.46 8.52 1rd8E1 SER 193 HA -0.05 -0.01 0.33 -0.75 4.49 4.00 1rd8E1 SER 193 HB2 -0.07 0.03 0.18 -0.04 3.95 4.05 1rd8E1 SER 193 HB3 -0.08 -0.01 0.02 -0.04 3.93 3.81 1rd8E1 LEU 194 H -0.19 0.56 -0.22 -0.55 8.37 7.97 1rd8E1 LEU 194 HA -0.32 0.09 0.52 -0.75 4.35 3.89 1rd8E1 LEU 194 HB2 -0.67 0.07 0.12 -0.04 1.64 1.12 1rd8E1 LEU 194 HB3 -1.81 -0.01 -0.03 -0.04 1.64 -0.26 1rd8E1 LEU 194 HG -0.33 0.01 -0.06 -0.04 1.64 1.21 1rd8E1 LEU 194 HD13 -0.42 0.00 -0.08 -0.04 0.93 0.40 1rd8E1 LEU 194 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.75 1rd8E1 TYR 195 H -0.23 0.65 0.22 -0.55 8.29 8.38 1rd8E1 TYR 195 HA 0.19 0.10 0.85 -0.75 4.56 4.94 1rd8E1 TYR 195 HB2 -0.07 -0.02 0.03 -0.04 3.06 2.96 1rd8E1 TYR 195 HB3 -0.34 0.05 0.20 -0.04 2.98 2.85 1rd8E1 TYR 195 HD2 0.14 0.08 -0.01 -0.04 7.15 7.32 1rd8E1 TYR 195 HE2 0.31 0.17 -0.05 -0.04 6.85 7.24 1rd8E1 GLN 196 H 0.04 0.38 0.21 -0.55 8.47 8.55 1rd8E1 GLN 196 HA 0.04 -0.09 0.39 -0.75 4.36 3.94 1rd8E1 GLN 196 HB2 0.04 0.09 -0.13 -0.04 2.15 2.10 1rd8E1 GLN 196 HB3 0.09 0.07 -0.31 -0.04 2.02 1.83 1rd8E1 GLN 196 HG2 0.03 -0.04 -0.36 -0.04 2.40 1.99 1rd8E1 GLN 196 HG3 0.04 0.00 0.12 -0.04 2.39 2.52 1rd8E1 GLN 196 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.89 1rd8E1 GLN 196 HE22 0.03 -0.04 -0.05 -0.04 7.69 7.59 1rd8E1 ASN 197 H 0.07 0.01 -0.33 -0.55 8.53 7.74 1rd8E1 ASN 197 HA 0.04 0.12 0.72 -0.75 4.76 4.89 1rd8E1 ASN 197 HB2 -0.00 0.26 -0.25 -0.04 2.88 2.84 1rd8E1 ASN 197 HB3 -0.01 -0.12 0.08 -0.04 2.79 2.69 1rd8E1 ASN 197 HD21 0.05 -0.04 0.07 -0.04 7.03 7.07 1rd8E1 ASN 197 HD22 0.03 -0.10 -0.03 -0.04 7.74 7.60 1rd8E1 ALA 198 H 0.04 0.11 -0.04 -0.55 8.40 7.97 1rd8E1 ALA 198 HA 0.05 -0.03 0.36 -0.75 4.34 3.97 1rd8E1 ALA 198 HB3 0.03 0.00 0.06 -0.04 1.41 1.46 1rd8E1 ASP 199 H 0.03 0.02 -0.27 -0.55 8.40 7.64 1rd8E1 ASP 199 HA 0.03 0.15 0.75 -0.75 4.63 4.81 1rd8E1 ASP 199 HB2 0.03 -0.01 0.17 -0.04 2.71 2.85 1rd8E1 ASP 199 HB3 0.02 0.02 0.19 -0.04 2.70 2.89 1rd8E1 ALA 200 H 0.03 0.25 -0.03 -0.55 8.40 8.10 1rd8E1 ALA 200 HA 0.10 0.09 0.65 -0.75 4.34 4.43 1rd8E1 ALA 200 HB3 -0.10 -0.03 -0.16 -0.04 1.41 1.08 1rd8E1 TYR 201 H 0.00 0.06 0.24 -0.55 8.29 8.04 1rd8E1 TYR 201 HA -0.03 0.18 0.70 -0.75 4.56 4.66 1rd8E1 TYR 201 HB2 0.00 0.12 0.23 -0.04 3.06 3.37 1rd8E1 TYR 201 HB3 -0.01 0.06 -0.20 -0.04 2.98 2.79 1rd8E1 TYR 201 HD2 -0.01 -0.00 -0.09 -0.04 7.15 7.00 1rd8E1 TYR 201 HE2 -0.00 0.01 -0.07 -0.04 6.85 6.75 1rd8E1 VAL 202 H 0.16 0.53 0.31 -0.55 8.24 8.70 1rd8E1 VAL 202 HA -0.25 0.16 1.04 -0.75 4.13 4.33 1rd8E1 VAL 202 HB 0.12 -0.08 0.06 -0.04 2.12 2.17 1rd8E1 VAL 202 HG13 0.02 -0.01 -0.22 -0.04 0.97 0.72 1rd8E1 VAL 202 HG23 -0.15 0.01 -0.20 -0.04 0.95 0.57 1rd8E1 SER 203 H -0.12 0.93 0.45 -0.55 8.46 9.17 1rd8E1 SER 203 HA 0.08 0.21 1.14 -0.75 4.49 5.17 1rd8E1 SER 203 HB2 0.07 -0.02 0.01 -0.04 3.95 3.97 1rd8E1 SER 203 HB3 0.30 -0.06 -0.05 -0.04 3.93 4.07 1rd8E1 VAL 204 H -0.02 0.50 0.26 -0.55 8.24 8.43 1rd8E1 VAL 204 HA -0.56 0.24 1.00 -0.75 4.13 4.06 1rd8E1 VAL 204 HB -0.14 0.02 0.06 -0.04 2.12 2.03 1rd8E1 VAL 204 HG13 -1.80 -0.02 -0.24 -0.04 0.97 -1.13 1rd8E1 VAL 204 HG23 -0.66 -0.00 -0.25 -0.04 0.95 -0.01 1rd8E1 GLY 205 H -0.28 0.56 0.23 -0.55 8.43 8.40 1rd8E1 GLY 205 HA2 0.03 0.43 1.17 -0.51 4.01 5.13 1rd8E1 GLY 205 HA3 -0.04 -0.02 0.33 -0.51 4.01 3.77 1rd8E1 SER 206 H 0.08 0.42 0.27 -0.55 8.46 8.69 1rd8E1 SER 206 HA 0.02 0.49 1.08 -0.75 4.49 5.32 1rd8E1 SER 206 HB2 0.06 0.01 0.12 -0.04 3.95 4.10 1rd8E1 SER 206 HB3 0.01 0.02 0.04 -0.04 3.93 3.96 1rd8E1 SER 207 H 0.05 0.20 0.19 -0.55 8.46 8.34 1rd8E1 SER 207 HA 0.03 0.16 0.44 -0.75 4.49 4.36 1rd8E1 SER 207 HB2 0.02 0.03 0.14 -0.04 3.95 4.10 1rd8E1 SER 207 HB3 0.03 0.03 0.15 -0.04 3.93 4.09 1rd8E1 LYS 208 H 0.08 -0.03 -0.30 -0.55 8.42 7.62 1rd8E1 LYS 208 HA 0.05 0.21 0.75 -0.75 4.32 4.58 1rd8E1 LYS 208 HB2 0.06 0.02 -0.04 -0.04 1.87 1.87 1rd8E1 LYS 208 HB3 0.10 -0.03 0.05 -0.04 1.79 1.86 1rd8E1 LYS 208 HG2 0.11 0.01 0.06 -0.04 1.46 1.60 1rd8E1 LYS 208 HG3 0.06 0.02 0.19 -0.04 1.46 1.69 1rd8E1 LYS 208 HD2 0.06 0.00 0.02 -0.04 1.69 1.73 1rd8E1 LYS 208 HD3 0.08 0.00 0.03 -0.04 1.68 1.75 1rd8E1 LYS 208 HE2 0.07 -0.01 0.04 -0.04 2.99 3.05 1rd8E1 LYS 208 HE3 0.05 0.00 0.04 -0.04 2.99 3.04 1rd8E1 TYR 209 H 0.11 0.41 -0.42 -0.55 8.29 7.85 1rd8E1 TYR 209 HA 0.00 0.19 0.87 -0.75 4.56 4.87 1rd8E1 TYR 209 HB2 0.04 0.06 -0.35 -0.04 3.06 2.77 1rd8E1 TYR 209 HB3 0.01 -0.23 0.05 -0.04 2.98 2.78 1rd8E1 TYR 209 HD2 0.01 0.01 -0.20 -0.04 7.15 6.92 1rd8E1 TYR 209 HE2 0.10 0.04 -0.07 -0.04 6.85 6.88 1rd8E1 ASN 210 H -0.11 0.16 0.14 -0.55 8.53 8.17 1rd8E1 ASN 210 HA 0.02 0.22 1.00 -0.75 4.76 5.25 1rd8E1 ASN 210 HB2 -0.03 0.03 0.05 -0.04 2.88 2.89 1rd8E1 ASN 210 HB3 -0.08 -0.03 0.10 -0.04 2.79 2.75 1rd8E1 ASN 210 HD21 -0.05 -0.01 -0.04 -0.04 7.03 6.88 1rd8E1 ASN 210 HD22 -0.07 -0.02 -0.05 -0.04 7.74 7.57 1rd8E1 ARG 211 H -0.04 0.28 0.15 -0.55 8.46 8.30 1rd8E1 ARG 211 HA -0.23 -0.05 0.26 -0.75 4.34 3.57 1rd8E1 ARG 211 HB2 -0.40 0.20 0.23 -0.04 1.90 1.90 1rd8E1 ARG 211 HB3 0.05 -0.03 0.01 -0.04 1.80 1.80 1rd8E1 ARG 211 HG2 -1.15 0.04 -0.21 -0.04 1.67 0.31 1rd8E1 ARG 211 HG3 -0.44 -0.04 0.10 -0.04 1.67 1.25 1rd8E1 ARG 211 HD2 -0.22 -0.00 0.06 -0.04 3.22 3.02 1rd8E1 ARG 211 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1rd8E1 ARG 212 H -0.26 0.10 0.15 -0.55 8.46 7.91 1rd8E1 ARG 212 HA -0.10 0.23 0.92 -0.75 4.34 4.64 1rd8E1 ARG 212 HB2 -0.07 -0.03 0.08 -0.04 1.90 1.84 1rd8E1 ARG 212 HB3 -0.13 -0.04 0.11 -0.04 1.80 1.70 1rd8E1 ARG 212 HG2 -0.05 -0.03 -0.03 -0.04 1.67 1.52 1rd8E1 ARG 212 HG3 -0.02 0.01 -0.18 -0.04 1.67 1.43 1rd8E1 ARG 212 HD2 0.20 0.21 0.15 -0.04 3.22 3.74 1rd8E1 ARG 212 HD3 0.18 0.04 0.07 -0.04 3.22 3.47 1rd8E1 PHE 213 H 0.12 0.44 0.40 -0.55 8.34 8.75 1rd8E1 PHE 213 HA 0.03 0.10 0.81 -0.75 4.62 4.80 1rd8E1 PHE 213 HB2 -0.01 0.00 0.10 -0.04 3.15 3.20 1rd8E1 PHE 213 HB3 -0.00 -0.01 0.01 -0.04 3.06 3.01 1rd8E1 PHE 213 HD2 -0.04 0.05 -0.08 -0.04 7.28 7.17 1rd8E1 PHE 213 HE2 -0.57 -0.03 -0.11 -0.04 7.38 6.63 1rd8E1 PHE 213 HZ -0.25 -0.04 -0.12 -0.04 7.32 6.87 1rd8E1 THR 214 H 0.23 0.25 0.18 -0.55 8.28 8.39 1rd8E1 THR 214 HA 0.11 0.22 0.83 -0.75 4.39 4.80 1rd8E1 THR 214 HB 0.09 0.05 -0.18 -0.04 4.32 4.24 1rd8E1 THR 214 HG23 0.07 0.05 0.08 -0.04 1.22 1.38 1rd8E1 PRO 215 HA 0.17 0.09 0.50 -0.51 4.44 4.69 1rd8E1 PRO 215 HB2 0.09 -0.05 0.04 -0.04 2.28 2.32 1rd8E1 PRO 215 HB3 0.01 0.10 0.11 -0.04 2.02 2.20 1rd8E1 PRO 215 HG2 0.06 0.01 0.21 -0.04 2.03 2.26 1rd8E1 PRO 215 HG3 0.02 0.02 0.07 -0.04 2.03 2.11 1rd8E1 PRO 215 HD2 0.07 0.18 0.28 -0.04 3.68 4.16 1rd8E1 PRO 215 HD3 0.02 0.12 0.07 -0.04 3.65 3.82 1rd8E1 GLU 216 H 0.70 0.19 0.16 -0.55 8.60 9.10 1rd8E1 GLU 216 HA 0.05 0.10 0.62 -0.75 4.29 4.30 1rd8E1 GLU 216 HB2 -0.40 -0.02 0.21 -0.04 2.09 1.84 1rd8E1 GLU 216 HB3 -0.10 0.01 0.07 -0.04 1.99 1.92 1rd8E1 GLU 216 HG2 -0.00 0.01 -0.01 -0.04 2.34 2.30 1rd8E1 GLU 216 HG3 -0.01 0.10 0.09 -0.04 2.34 2.48 1rd8E1 ILE 217 H 0.07 0.32 -0.12 -0.55 8.25 7.96 1rd8E1 ILE 217 HA 0.06 0.28 0.34 -0.75 4.18 4.11 1rd8E1 ILE 217 HB 0.05 -0.02 0.07 -0.04 1.89 1.95 1rd8E1 ILE 217 HG12 0.09 -0.02 -0.12 -0.04 1.49 1.40 1rd8E1 ILE 217 HG13 0.08 0.16 -0.10 -0.04 1.21 1.32 1rd8E1 ILE 217 HG23 0.05 -0.02 -0.46 -0.04 0.93 0.47 1rd8E1 ILE 217 HD13 0.06 -0.02 0.01 -0.04 0.88 0.89 1rd8E1 ALA 218 H 0.03 0.40 0.23 -0.55 8.40 8.52 1rd8E1 ALA 218 HA 0.02 0.01 0.71 -0.75 4.34 4.33 1rd8E1 ALA 218 HB3 0.00 0.02 -0.16 -0.04 1.41 1.23 1rd8E1 ALA 219 H 0.01 0.07 0.19 -0.55 8.40 8.13 1rd8E1 ALA 219 HA 0.02 0.14 0.80 -0.75 4.34 4.56 1rd8E1 ALA 219 HB3 0.02 -0.02 0.12 -0.04 1.41 1.49 1rd8E1 ARG 220 H 0.02 0.22 0.28 -0.55 8.46 8.43 1rd8E1 ARG 220 HA 0.01 0.09 0.68 -0.75 4.34 4.37 1rd8E1 ARG 220 HB2 0.01 0.13 -0.05 -0.04 1.90 1.94 1rd8E1 ARG 220 HB3 0.01 -0.04 0.05 -0.04 1.80 1.78 1rd8E1 ARG 220 HG2 0.01 -0.11 -0.60 -0.04 1.67 0.94 1rd8E1 ARG 220 HG3 0.02 0.41 0.09 -0.04 1.67 2.15 1rd8E1 ARG 220 HD2 0.02 0.02 -0.14 -0.04 3.22 3.07 1rd8E1 ARG 220 HD3 -0.00 -0.09 -0.11 -0.04 3.22 2.98 1rd8E1 PRO 221 HA 0.01 -0.03 0.48 -0.51 4.44 4.39 1rd8E1 PRO 221 HB2 0.00 0.06 -0.01 -0.04 2.28 2.30 1rd8E1 PRO 221 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 1rd8E1 PRO 221 HG2 0.01 0.04 0.07 -0.04 2.03 2.10 1rd8E1 PRO 221 HG3 0.01 0.01 0.07 -0.04 2.03 2.08 1rd8E1 PRO 221 HD2 0.01 0.13 0.17 -0.04 3.68 3.95 1rd8E1 PRO 221 HD3 0.01 0.14 0.22 -0.04 3.65 3.97 1rd8E1 LYS 222 H 0.01 0.04 0.15 -0.55 8.42 8.06 1rd8E1 LYS 222 HA -0.00 0.21 0.18 -0.75 4.32 3.95 1rd8E1 LYS 222 HB2 0.00 -0.00 0.07 -0.04 1.87 1.90 1rd8E1 LYS 222 HB3 -0.00 -0.18 -0.09 -0.04 1.79 1.48 1rd8E1 LYS 222 HG2 0.01 -0.00 -0.19 -0.04 1.46 1.24 1rd8E1 LYS 222 HG3 0.01 0.03 -0.01 -0.04 1.46 1.45 1rd8E1 LYS 222 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1rd8E1 LYS 222 HD3 0.01 0.01 -0.06 -0.04 1.68 1.60 1rd8E1 LYS 222 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1rd8E1 LYS 222 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1rd8E1 VAL 223 H -0.04 0.37 0.17 -0.55 8.24 8.20 1rd8E1 VAL 223 HA -0.01 0.07 0.67 -0.75 4.13 4.10 1rd8E1 VAL 223 HB -0.05 0.11 0.17 -0.04 2.12 2.32 1rd8E1 VAL 223 HG13 -0.01 -0.00 -0.05 -0.04 0.97 0.87 1rd8E1 VAL 223 HG23 -0.01 0.04 -0.21 -0.04 0.95 0.73 1rd8E1 ARG 224 H -0.01 0.17 0.10 -0.55 8.46 8.17 1rd8E1 ARG 224 HA -0.00 0.03 0.33 -0.75 4.34 3.95 1rd8E1 ARG 224 HB2 -0.04 0.16 0.29 -0.04 1.90 2.27 1rd8E1 ARG 224 HB3 -0.00 0.03 0.22 -0.04 1.80 2.02 1rd8E1 ARG 224 HG2 -0.00 -0.08 0.02 -0.04 1.67 1.57 1rd8E1 ARG 224 HG3 -0.02 -0.03 -0.32 -0.04 1.67 1.26 1rd8E1 ARG 224 HD2 0.02 -0.07 -0.01 -0.04 3.22 3.11 1rd8E1 ARG 224 HD3 0.01 0.51 0.17 -0.04 3.22 3.87 1rd8E1 ASP 225 H -0.01 0.01 -0.34 -0.55 8.40 7.51 1rd8E1 ASP 225 HA 0.00 -0.03 0.19 -0.75 4.63 4.03 1rd8E1 ASP 225 HB2 0.01 -0.05 -0.36 -0.04 2.71 2.27 1rd8E1 ASP 225 HB3 0.02 0.08 0.13 -0.04 2.70 2.89 1rd8E1 GLN 226 H -0.04 0.03 -0.22 -0.55 8.47 7.69 1rd8E1 GLN 226 HA 0.01 0.06 1.02 -0.75 4.36 4.70 1rd8E1 GLN 226 HB2 -0.31 0.17 0.21 -0.04 2.15 2.17 1rd8E1 GLN 226 HB3 -0.20 -0.09 0.09 -0.04 2.02 1.78 1rd8E1 GLN 226 HG2 -0.11 0.31 -0.23 -0.04 2.40 2.33 1rd8E1 GLN 226 HG3 -0.36 -0.06 0.03 -0.04 2.39 1.95 1rd8E1 GLN 226 HE21 0.07 -0.13 0.04 -0.04 6.97 6.90 1rd8E1 GLN 226 HE22 0.02 0.53 0.10 -0.04 7.69 8.29 1rd8E1 ALA 227 H 0.05 0.11 0.16 -0.55 8.40 8.17 1rd8E1 ALA 227 HA 0.02 0.30 0.47 -0.75 4.34 4.37 1rd8E1 ALA 227 HB3 0.04 -0.04 0.12 -0.04 1.41 1.50 1rd8E1 GLY 228 H 0.12 -0.10 -0.10 -0.55 8.43 7.80 1rd8E1 GLY 228 HA2 0.11 0.22 0.68 -0.51 4.01 4.51 1rd8E1 GLY 228 HA3 0.33 -0.08 0.28 -0.51 4.01 4.03 1rd8E1 ARG 229 H 0.09 0.51 0.29 -0.55 8.46 8.80 1rd8E1 ARG 229 HA 0.23 0.41 0.86 -0.75 4.34 5.08 1rd8E1 ARG 229 HB2 0.08 -0.02 0.05 -0.04 1.90 1.97 1rd8E1 ARG 229 HB3 0.08 -0.10 -0.00 -0.04 1.80 1.74 1rd8E1 ARG 229 HG2 0.05 0.07 -0.52 -0.04 1.67 1.23 1rd8E1 ARG 229 HG3 0.01 -0.04 -0.13 -0.04 1.67 1.47 1rd8E1 ARG 229 HD2 0.03 -0.15 -0.20 -0.04 3.22 2.86 1rd8E1 ARG 229 HD3 0.05 0.15 -0.31 -0.04 3.22 3.07 1rd8E1 MET 230 H 0.17 0.65 0.34 -0.55 8.47 9.08 1rd8E1 MET 230 HA -0.02 0.13 0.55 -0.75 4.52 4.43 1rd8E1 MET 230 HB2 -0.36 0.05 -0.13 -0.04 2.15 1.67 1rd8E1 MET 230 HB3 -0.11 -0.05 0.00 -0.04 2.03 1.83 1rd8E1 MET 230 HG2 -0.03 0.03 -0.28 -0.04 2.63 2.31 1rd8E1 MET 230 HG3 -0.37 -0.00 -0.18 -0.04 2.56 1.97 1rd8E1 MET 230 HE3 -1.51 -0.00 -0.23 -0.04 2.10 0.32 1rd8E1 ASN 231 H -0.09 0.39 0.27 -0.55 8.53 8.55 1rd8E1 ASN 231 HA -0.36 0.14 1.06 -0.75 4.76 4.84 1rd8E1 ASN 231 HB2 0.10 -0.02 0.13 -0.04 2.88 3.06 1rd8E1 ASN 231 HB3 -0.51 0.04 0.08 -0.04 2.79 2.36 1rd8E1 ASN 231 HD21 -0.01 0.05 -0.03 -0.04 7.03 6.99 1rd8E1 ASN 231 HD22 -0.09 -0.22 0.09 -0.04 7.74 7.48 1rd8E1 TYR 232 H -0.42 0.55 0.31 -0.55 8.29 8.18 1rd8E1 TYR 232 HA -0.39 0.28 1.08 -0.75 4.56 4.78 1rd8E1 TYR 232 HB2 -0.90 -0.14 0.16 -0.04 3.06 2.13 1rd8E1 TYR 232 HB3 -0.70 0.08 -0.01 -0.04 2.98 2.30 1rd8E1 TYR 232 HD2 -0.22 -0.00 -0.25 -0.04 7.15 6.64 1rd8E1 TYR 232 HE2 -0.07 0.04 -0.21 -0.04 6.85 6.57 1rd8E1 TYR 233 H -0.53 0.40 0.22 -0.55 8.29 7.83 1rd8E1 TYR 233 HA -0.38 0.12 0.95 -0.75 4.56 4.50 1rd8E1 TYR 233 HB2 -1.71 0.01 -0.06 -0.04 3.06 1.26 1rd8E1 TYR 233 HB3 -0.47 0.03 0.09 -0.04 2.98 2.59 1rd8E1 TYR 233 HD2 -0.28 0.04 -0.09 -0.04 7.15 6.77 1rd8E1 TYR 233 HE2 -0.01 0.01 -0.06 -0.04 6.85 6.76 1rd8E1 TRP 234 H -0.49 0.22 0.20 -0.55 7.97 7.36 1rd8E1 TRP 234 HA -0.31 0.30 0.76 -0.75 4.62 4.61 1rd8E1 TRP 234 HB2 0.08 -0.05 0.01 -0.04 3.23 3.23 1rd8E1 TRP 234 HB3 -0.07 0.04 -0.17 -0.04 3.23 2.99 1rd8E1 TRP 234 HD1 -0.01 0.00 -0.18 -0.04 7.22 6.99 1rd8E1 TRP 234 HE1 0.25 0.23 -0.01 -0.04 10.20 10.64 1rd8E1 TRP 234 HE3 0.15 -0.01 -0.30 -0.04 7.59 7.39 1rd8E1 TRP 234 HZ2 0.13 -0.08 -0.00 -0.04 7.44 7.45 1rd8E1 TRP 234 HZ3 0.14 -0.01 -0.13 -0.04 7.13 7.09 1rd8E1 TRP 234 HH2 0.12 0.01 -0.15 -0.04 7.19 7.13 1rd8E1 THR 235 H 0.54 0.35 0.21 -0.55 8.28 8.83 1rd8E1 THR 235 HA 0.15 0.03 0.40 -0.75 4.39 4.21 1rd8E1 THR 235 HB -0.09 0.21 0.01 -0.04 4.32 4.41 1rd8E1 THR 235 HG23 0.24 -0.01 -0.22 -0.04 1.22 1.19 1rd8E1 LEU 236 H 0.30 0.15 0.10 -0.55 8.37 8.37 1rd8E1 LEU 236 HA 0.28 0.27 1.00 -0.75 4.35 5.15 1rd8E1 LEU 236 HB2 0.26 -0.03 0.12 -0.04 1.64 1.94 1rd8E1 LEU 236 HB3 0.20 0.05 -0.08 -0.04 1.64 1.77 1rd8E1 LEU 236 HG 0.51 -0.10 -0.16 -0.04 1.64 1.84 1rd8E1 LEU 236 HD13 0.24 0.01 -0.06 -0.04 0.93 1.07 1rd8E1 LEU 236 HD23 0.22 0.02 -0.19 -0.04 0.89 0.90 1rd8E1 LEU 237 H 0.21 1.09 0.43 -0.55 8.37 9.55 1rd8E1 LEU 237 HA 0.14 0.00 0.64 -0.75 4.35 4.38 1rd8E1 LEU 237 HB2 0.21 0.04 0.09 -0.04 1.64 1.94 1rd8E1 LEU 237 HB3 0.19 0.03 -0.06 -0.04 1.64 1.76 1rd8E1 LEU 237 HG 0.13 -0.07 -0.16 -0.04 1.64 1.49 1rd8E1 LEU 237 HD13 0.25 -0.02 -0.17 -0.04 0.93 0.95 1rd8E1 LEU 237 HD23 0.09 0.04 -0.27 -0.04 0.89 0.71 1rd8E1 GLU 238 H 0.10 0.05 0.15 -0.55 8.60 8.35 1rd8E1 GLU 238 HA 0.08 0.15 0.60 -0.75 4.29 4.36 1rd8E1 GLU 238 HB2 0.06 -0.08 0.13 -0.04 2.09 2.16 1rd8E1 GLU 238 HB3 0.05 0.00 0.02 -0.04 1.99 2.03 1rd8E1 GLU 238 HG2 0.09 0.04 -0.01 -0.04 2.34 2.42 1rd8E1 GLU 238 HG3 0.06 -0.01 0.02 -0.04 2.34 2.37 1rd8E1 PRO 239 HA 0.03 0.19 0.23 -0.51 4.44 4.39 1rd8E1 PRO 239 HB2 0.02 -0.12 0.07 -0.04 2.28 2.20 1rd8E1 PRO 239 HB3 0.01 0.12 -0.05 -0.04 2.02 2.06 1rd8E1 PRO 239 HG2 0.03 0.01 -0.02 -0.04 2.03 2.00 1rd8E1 PRO 239 HG3 0.03 0.07 -0.26 -0.04 2.03 1.83 1rd8E1 PRO 239 HD2 0.04 0.03 0.13 -0.04 3.68 3.85 1rd8E1 PRO 239 HD3 0.06 0.10 0.10 -0.04 3.65 3.87 1rd8E1 GLY 240 H 0.01 -0.05 -0.05 -0.55 8.43 7.79 1rd8E1 GLY 240 HA2 -0.02 0.24 0.81 -0.51 4.01 4.53 1rd8E1 GLY 240 HA3 -0.00 -0.13 0.34 -0.51 4.01 3.70 1rd8E1 ASP 241 H 0.02 0.17 -0.18 -0.55 8.40 7.87 1rd8E1 ASP 241 HA 0.01 0.00 0.33 -0.75 4.63 4.22 1rd8E1 ASP 241 HB2 0.03 -0.08 0.08 -0.04 2.71 2.71 1rd8E1 ASP 241 HB3 0.05 0.01 0.12 -0.04 2.70 2.84 1rd8E1 THR 242 H 0.02 0.04 0.24 -0.55 8.28 8.03 1rd8E1 THR 242 HA 0.01 0.23 1.01 -0.75 4.39 4.89 1rd8E1 THR 242 HB -0.02 0.13 0.16 -0.04 4.32 4.56 1rd8E1 THR 242 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 1rd8E1 ILE 243 H 0.14 0.34 0.19 -0.55 8.25 8.38 1rd8E1 ILE 243 HA 0.00 0.15 0.83 -0.75 4.18 4.41 1rd8E1 ILE 243 HB 0.10 -0.03 -0.07 -0.04 1.89 1.84 1rd8E1 ILE 243 HG12 -0.35 0.00 -0.29 -0.04 1.49 0.81 1rd8E1 ILE 243 HG13 -0.22 -0.03 -0.21 -0.04 1.21 0.70 1rd8E1 ILE 243 HG23 0.34 -0.01 -0.05 -0.04 0.93 1.18 1rd8E1 ILE 243 HD13 -0.18 -0.00 -0.19 -0.04 0.88 0.47 1rd8E1 THR 244 H -0.11 0.34 0.10 -0.55 8.28 8.07 1rd8E1 THR 244 HA 0.16 0.15 1.19 -0.75 4.39 5.13 1rd8E1 THR 244 HB 0.05 0.01 -0.16 -0.04 4.32 4.18 1rd8E1 THR 244 HG23 -0.02 0.05 0.06 -0.04 1.22 1.27 1rd8E1 PHE 245 H 0.31 0.67 0.43 -0.55 8.34 9.19 1rd8E1 PHE 245 HA -0.15 0.20 0.89 -0.75 4.62 4.80 1rd8E1 PHE 245 HB2 -0.08 0.04 0.13 -0.04 3.15 3.20 1rd8E1 PHE 245 HB3 -0.15 -0.04 0.02 -0.04 3.06 2.85 1rd8E1 PHE 245 HD2 -0.14 0.02 -0.07 -0.04 7.28 7.06 1rd8E1 PHE 245 HE2 -0.64 -0.02 -0.16 -0.04 7.38 6.52 1rd8E1 PHE 245 HZ -0.36 -0.00 -0.25 -0.04 7.32 6.67 1rd8E1 GLU 246 H -0.01 0.29 0.28 -0.55 8.60 8.61 1rd8E1 GLU 246 HA 0.00 0.35 0.90 -0.75 4.29 4.78 1rd8E1 GLU 246 HB2 0.01 0.06 -0.27 -0.04 2.09 1.85 1rd8E1 GLU 246 HB3 -0.01 -0.05 0.11 -0.04 1.99 1.99 1rd8E1 GLU 246 HG2 -0.01 -0.06 -0.12 -0.04 2.34 2.11 1rd8E1 GLU 246 HG3 0.03 0.09 0.07 -0.04 2.34 2.48 1rd8E1 ALA 247 H -0.07 0.57 0.42 -0.55 8.40 8.76 1rd8E1 ALA 247 HA -0.63 0.12 0.75 -0.75 4.34 3.82 1rd8E1 ALA 247 HB3 -0.20 0.01 0.09 -0.04 1.41 1.27 1rd8E1 THR 248 H -0.42 0.50 0.41 -0.55 8.28 8.22 1rd8E1 THR 248 HA 0.03 0.24 0.83 -0.75 4.39 4.74 1rd8E1 THR 248 HB -0.04 0.08 0.24 -0.04 4.32 4.56 1rd8E1 THR 248 HG23 0.08 -0.01 -0.01 -0.04 1.22 1.25 1rd8E1 GLY 249 H -0.48 0.25 0.13 -0.55 8.43 7.79 1rd8E1 GLY 249 HA2 -1.58 0.07 0.24 -0.51 4.01 2.24 1rd8E1 GLY 249 HA3 -0.68 0.10 0.50 -0.51 4.01 3.41 1rd8E1 ASN 250 H -1.42 0.23 0.07 -0.55 8.53 6.86 1rd8E1 ASN 250 HA -0.79 0.05 0.26 -0.75 4.76 3.52 1rd8E1 ASN 250 HB2 -0.32 0.18 -0.27 -0.04 2.88 2.44 1rd8E1 ASN 250 HB3 -0.29 -0.03 0.19 -0.04 2.79 2.62 1rd8E1 ASN 250 HD21 -0.04 -0.06 -0.03 -0.04 7.03 6.86 1rd8E1 ASN 250 HD22 -0.15 0.21 0.04 -0.04 7.74 7.80 1rd8E1 LEU 251 H -0.18 0.10 -0.29 -0.55 8.37 7.45 1rd8E1 LEU 251 HA -0.12 0.27 0.92 -0.75 4.35 4.67 1rd8E1 LEU 251 HB2 -0.14 0.01 -0.04 -0.04 1.64 1.42 1rd8E1 LEU 251 HB3 -0.21 -0.04 0.05 -0.04 1.64 1.41 1rd8E1 LEU 251 HG -0.21 -0.03 -0.51 -0.04 1.64 0.84 1rd8E1 LEU 251 HD13 0.03 0.05 -0.08 -0.04 0.93 0.89 1rd8E1 LEU 251 HD23 -0.27 -0.01 -0.09 -0.04 0.89 0.48 1rd8E1 ILE 252 H -0.10 0.56 0.05 -0.55 8.25 8.21 1rd8E1 ILE 252 HA -0.12 0.16 0.71 -0.75 4.18 4.17 1rd8E1 ILE 252 HB -0.02 -0.10 0.07 -0.04 1.89 1.80 1rd8E1 ILE 252 HG12 -0.22 -0.03 -0.21 -0.04 1.49 0.99 1rd8E1 ILE 252 HG13 -0.64 0.04 -0.16 -0.04 1.21 0.41 1rd8E1 ILE 252 HG23 0.28 -0.00 -0.30 -0.04 0.93 0.87 1rd8E1 ILE 252 HD13 -0.50 -0.03 -0.43 -0.04 0.88 -0.13 1rd8E1 ALA 253 H -0.18 0.46 0.04 -0.55 8.40 8.16 1rd8E1 ALA 253 HA -0.18 0.02 0.40 -0.75 4.34 3.83 1rd8E1 ALA 253 HB3 -0.43 0.02 0.01 -0.04 1.41 0.98 1rd8E1 PRO 254 HA 0.14 0.12 0.72 -0.51 4.44 4.91 1rd8E1 PRO 254 HB2 0.02 -0.05 -0.07 -0.04 2.28 2.13 1rd8E1 PRO 254 HB3 0.04 0.10 0.07 -0.04 2.02 2.19 1rd8E1 PRO 254 HG2 -0.49 -0.04 -0.06 -0.04 2.03 1.40 1rd8E1 PRO 254 HG3 0.14 0.12 -0.07 -0.04 2.03 2.18 1rd8E1 PRO 254 HD2 -0.29 0.08 0.15 -0.04 3.68 3.58 1rd8E1 PRO 254 HD3 -0.48 0.08 0.19 -0.04 3.65 3.40 1rd8E1 TRP 255 H 0.25 0.42 0.35 -0.55 7.97 8.44 1rd8E1 TRP 255 HA -0.02 0.27 0.75 -0.75 4.62 4.87 1rd8E1 TRP 255 HB2 0.08 -0.03 -0.29 -0.04 3.23 2.95 1rd8E1 TRP 255 HB3 0.06 0.09 -0.15 -0.04 3.23 3.19 1rd8E1 TRP 255 HD1 -0.46 -0.11 -0.14 -0.04 7.22 6.46 1rd8E1 TRP 255 HE1 -0.22 -0.16 0.03 -0.04 10.20 9.82 1rd8E1 TRP 255 HE3 0.18 0.18 -0.32 -0.04 7.59 7.58 1rd8E1 TRP 255 HZ2 0.08 -0.10 0.01 -0.04 7.44 7.40 1rd8E1 TRP 255 HZ3 0.15 0.07 -0.03 -0.04 7.13 7.28 1rd8E1 TRP 255 HH2 0.11 -0.02 -0.01 -0.04 7.19 7.22 1rd8E1 TYR 256 H 0.08 0.58 0.38 -0.55 8.29 8.78 1rd8E1 TYR 256 HA -0.42 0.09 1.30 -0.75 4.56 4.77 1rd8E1 TYR 256 HB2 -0.44 -0.04 0.17 -0.04 3.06 2.72 1rd8E1 TYR 256 HB3 -0.58 0.08 0.04 -0.04 2.98 2.48 1rd8E1 TYR 256 HD2 -0.57 0.02 -0.32 -0.04 7.15 6.24 1rd8E1 TYR 256 HE2 -1.02 0.01 -0.07 -0.04 6.85 5.73 1rd8E1 ALA 257 H -0.95 0.39 0.35 -0.55 8.40 7.65 1rd8E1 ALA 257 HA -0.48 0.20 0.96 -0.75 4.34 4.27 1rd8E1 ALA 257 HB3 -0.77 -0.00 0.04 -0.04 1.41 0.64 1rd8E1 PHE 258 H -0.05 0.47 0.36 -0.55 8.34 8.56 1rd8E1 PHE 258 HA -0.15 0.29 1.15 -0.75 4.62 5.16 1rd8E1 PHE 258 HB2 -0.07 -0.06 0.09 -0.04 3.15 3.08 1rd8E1 PHE 258 HB3 -0.49 -0.02 -0.03 -0.04 3.06 2.48 1rd8E1 PHE 258 HD2 -0.33 -0.02 -0.09 -0.04 7.28 6.80 1rd8E1 PHE 258 HE2 -0.18 0.05 -0.07 -0.04 7.38 7.13 1rd8E1 PHE 258 HZ -0.44 0.18 -0.03 -0.04 7.32 6.99 1rd8E1 ALA 259 H -0.01 0.61 0.39 -0.55 8.40 8.84 1rd8E1 ALA 259 HA 0.13 0.35 1.12 -0.75 4.34 5.18 1rd8E1 ALA 259 HB3 0.03 -0.02 -0.03 -0.04 1.41 1.35 1rd8E1 LEU 260 H 0.07 0.57 0.25 -0.55 8.37 8.72 1rd8E1 LEU 260 HA 0.05 0.26 0.66 -0.75 4.35 4.57 1rd8E1 LEU 260 HB2 0.15 -0.14 -0.12 -0.04 1.64 1.48 1rd8E1 LEU 260 HB3 0.22 0.09 -0.52 -0.04 1.64 1.38 1rd8E1 LEU 260 HG 0.41 0.03 -0.25 -0.04 1.64 1.78 1rd8E1 LEU 260 HD13 0.15 0.01 -0.22 -0.04 0.93 0.83 1rd8E1 LEU 260 HD23 0.09 -0.00 -0.38 -0.04 0.89 0.56 1rd8E1 ASN 261 H 0.00 -0.13 0.18 -0.55 8.53 8.04 1rd8E1 ASN 261 HA 0.02 0.18 1.00 -0.75 4.76 5.21 1rd8E1 ASN 261 HB2 -0.02 -0.10 0.18 -0.04 2.88 2.90 1rd8E1 ASN 261 HB3 -0.01 0.13 0.02 -0.04 2.79 2.90 1rd8E1 ASN 261 HD21 0.00 0.05 -0.06 -0.04 7.03 6.98 1rd8E1 ASN 261 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.65 1rd8E1 ARG 262 H 0.03 0.14 0.10 -0.55 8.46 8.17 1rd8E1 ARG 262 HA -0.03 0.08 0.52 -0.75 4.34 4.15 1rd8E1 ARG 262 HB2 0.04 -0.08 0.13 -0.04 1.90 1.94 1rd8E1 ARG 262 HB3 0.02 0.20 0.04 -0.04 1.80 2.02 1rd8E1 ARG 262 HG2 0.05 0.04 -0.00 -0.04 1.67 1.71 1rd8E1 ARG 262 HG3 0.07 -0.11 0.00 -0.04 1.67 1.59 1rd8E1 ARG 262 HD2 0.06 0.28 0.08 -0.04 3.22 3.60 1rd8E1 ARG 262 HD3 0.10 -0.11 -0.05 -0.04 3.22 3.12 1rd8E1 GLY 263 H -0.06 0.80 0.30 -0.55 8.43 8.92 1rd8E1 GLY 263 HA2 -0.04 0.04 0.30 -0.51 4.01 3.80 1rd8E1 GLY 263 HA3 -0.06 -0.04 0.16 -0.51 4.01 3.56 1rd8E1 SER 264 H -0.02 0.08 0.09 -0.55 8.46 8.07 1rd8E1 SER 264 HA 0.00 0.05 0.37 -0.75 4.49 4.16 1rd8E1 SER 264 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 1rd8E1 SER 264 HB3 -0.00 -0.00 0.14 -0.04 3.93 4.02 1rd8E1 GLY 264 H -0.00 -0.00 -0.18 -0.55 8.43 7.70 1rd8E1 GLY 264 HA2 0.01 0.10 0.42 -0.51 4.01 4.03 1rd8E1 GLY 264 HA3 0.01 0.05 0.32 -0.51 4.01 3.88 1rd8E1 SER 265 H 0.02 0.09 -0.06 -0.55 8.46 7.96 1rd8E1 SER 265 HA 0.01 0.13 0.73 -0.75 4.49 4.60 1rd8E1 SER 265 HB2 0.05 -0.07 0.01 -0.04 3.95 3.90 1rd8E1 SER 265 HB3 0.08 0.01 0.04 -0.04 3.93 4.01 1rd8E1 GLY 266 H 0.05 0.32 0.27 -0.55 8.43 8.53 1rd8E1 GLY 266 HA2 -0.01 0.10 0.33 -0.51 4.01 3.92 1rd8E1 GLY 266 HA3 -0.02 0.09 0.45 -0.51 4.01 4.01 1rd8E1 ILE 267 H -0.04 0.20 0.16 -0.55 8.25 8.02 1rd8E1 ILE 267 HA -0.01 0.25 0.98 -0.75 4.18 4.64 1rd8E1 ILE 267 HB -0.08 -0.03 0.07 -0.04 1.89 1.81 1rd8E1 ILE 267 HG12 -0.13 -0.05 -0.12 -0.04 1.49 1.15 1rd8E1 ILE 267 HG13 -0.08 0.06 -0.18 -0.04 1.21 0.98 1rd8E1 ILE 267 HG23 -0.10 -0.01 -0.30 -0.04 0.93 0.47 1rd8E1 ILE 267 HD13 -0.07 0.01 -0.19 -0.04 0.88 0.59 1rd8E1 ILE 268 H 0.01 0.75 0.42 -0.55 8.25 8.89 1rd8E1 ILE 268 HA -0.09 0.11 0.87 -0.75 4.18 4.32 1rd8E1 ILE 268 HB 0.07 0.04 0.08 -0.04 1.89 2.04 1rd8E1 ILE 268 HG12 -0.13 0.06 -0.28 -0.04 1.49 1.10 1rd8E1 ILE 268 HG13 -0.04 -0.04 -0.32 -0.04 1.21 0.78 1rd8E1 ILE 268 HG23 -0.11 -0.01 -0.27 -0.04 0.93 0.50 1rd8E1 ILE 268 HD13 -0.29 -0.00 -0.27 -0.04 0.88 0.28 1rd8E1 THR 269 H -0.10 0.17 0.11 -0.55 8.28 7.91 1rd8E1 THR 269 HA -0.07 0.47 1.12 -0.75 4.39 5.16 1rd8E1 THR 269 HB -0.07 -0.05 0.16 -0.04 4.32 4.32 1rd8E1 THR 269 HG23 -0.05 -0.00 -0.27 -0.04 1.22 0.86 1rd8E1 SER 270 H -0.06 0.49 0.13 -0.55 8.46 8.47 1rd8E1 SER 270 HA -0.04 0.06 0.86 -0.75 4.49 4.61 1rd8E1 SER 270 HB2 -0.09 0.02 -0.11 -0.04 3.95 3.73 1rd8E1 SER 270 HB3 -0.04 -0.01 -0.07 -0.04 3.93 3.76 1rd8E1 ASP 271 H 0.01 0.15 0.13 -0.55 8.40 8.14 1rd8E1 ASP 271 HA -0.02 0.19 0.90 -0.75 4.63 4.95 1rd8E1 ASP 271 HB2 0.02 0.02 0.10 -0.04 2.71 2.81 1rd8E1 ASP 271 HB3 0.00 0.04 0.16 -0.04 2.70 2.86 1rd8E1 ALA 272 H 0.01 -0.00 -0.19 -0.55 8.40 7.67 1rd8E1 ALA 272 HA 0.04 0.09 0.51 -0.75 4.34 4.23 1rd8E1 ALA 272 HB3 0.05 0.04 -0.07 -0.04 1.41 1.38 1rd8E1 PRO 273 HA -0.08 0.10 0.61 -0.51 4.44 4.56 1rd8E1 PRO 273 HB2 -0.23 0.04 -0.11 -0.04 2.28 1.94 1rd8E1 PRO 273 HB3 -0.02 0.02 0.09 -0.04 2.02 2.07 1rd8E1 PRO 273 HG2 0.24 -0.03 0.18 -0.04 2.03 2.38 1rd8E1 PRO 273 HG3 0.18 0.02 0.10 -0.04 2.03 2.29 1rd8E1 PRO 273 HD2 0.08 0.29 0.34 -0.04 3.68 4.34 1rd8E1 PRO 273 HD3 0.05 0.12 0.25 -0.04 3.65 4.03 1rd8E1 VAL 274 H -0.14 0.16 0.17 -0.55 8.24 7.88 1rd8E1 VAL 274 HA -0.04 0.14 0.65 -0.75 4.13 4.13 1rd8E1 VAL 274 HB -0.14 -0.06 0.16 -0.04 2.12 2.04 1rd8E1 VAL 274 HG13 -0.09 0.03 -0.13 -0.04 0.97 0.74 1rd8E1 VAL 274 HG23 -0.11 0.02 0.02 -0.04 0.95 0.84 1rd8E1 HIS 275 H 0.08 0.30 0.15 -0.55 8.41 8.40 1rd8E1 HIS 275 HA -0.01 0.19 0.86 -0.75 4.63 4.92 1rd8E1 HIS 275 HB2 0.01 -0.04 -0.06 -0.04 3.26 3.14 1rd8E1 HIS 275 HB3 0.00 -0.08 0.00 -0.04 3.20 3.09 1rd8E1 HIS 275 HD2 -0.00 -0.05 -0.01 -0.04 6.97 6.87 1rd8E1 HIS 275 HE1 0.00 0.01 -0.06 -0.04 7.75 7.66 1rd8E1 ASP 276 H 0.12 0.15 0.05 -0.55 8.40 8.17 1rd8E1 ASP 276 HA 0.04 0.20 0.59 -0.75 4.63 4.71 1rd8E1 ASP 276 HB2 0.03 0.02 0.07 -0.04 2.71 2.79 1rd8E1 ASP 276 HB3 0.04 -0.02 0.18 -0.04 2.70 2.86 1rd8E1 CYS 277 H 0.07 0.35 -0.30 -0.55 8.50 8.07 1rd8E1 CYS 277 HA 0.03 0.16 0.78 -0.75 4.58 4.80 1rd8E1 CYS 277 HB2 0.03 0.08 0.03 -0.04 2.97 3.06 1rd8E1 CYS 277 HB3 0.02 0.02 -0.00 -0.04 2.97 2.96 1rd8E1 ASN 278 H 0.02 0.12 0.15 -0.55 8.53 8.28 1rd8E1 ASN 278 HA 0.03 0.24 0.92 -0.75 4.76 5.21 1rd8E1 ASN 278 HB2 0.02 -0.02 0.11 -0.04 2.88 2.94 1rd8E1 ASN 278 HB3 0.02 -0.00 -0.01 -0.04 2.79 2.75 1rd8E1 ASN 278 HD21 0.02 0.04 -0.07 -0.04 7.03 6.98 1rd8E1 ASN 278 HD22 0.02 -0.00 -0.05 -0.04 7.74 7.66 1rd8E1 THR 279 H 0.02 0.59 0.30 -0.55 8.28 8.65 1rd8E1 THR 279 HA 0.01 0.09 0.67 -0.75 4.39 4.41 1rd8E1 THR 279 HB -0.00 0.04 -0.28 -0.04 4.32 4.03 1rd8E1 THR 279 HG23 -0.00 -0.13 0.00 -0.04 1.22 1.05 1rd8E1 LYS 280 H -0.00 0.16 0.19 -0.55 8.42 8.22 1rd8E1 LYS 280 HA -0.01 0.09 0.87 -0.75 4.32 4.51 1rd8E1 LYS 280 HB2 -0.01 0.03 0.15 -0.04 1.87 2.00 1rd8E1 LYS 280 HB3 -0.01 0.06 0.16 -0.04 1.79 1.97 1rd8E1 LYS 280 HG2 -0.00 -0.10 0.02 -0.04 1.46 1.34 1rd8E1 LYS 280 HG3 -0.00 0.01 0.07 -0.04 1.46 1.49 1rd8E1 LYS 280 HD2 -0.01 -0.00 0.11 -0.04 1.69 1.75 1rd8E1 LYS 280 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 1rd8E1 LYS 280 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1rd8E1 LYS 280 HE3 -0.01 0.06 0.05 -0.04 2.99 3.05 1rd8E1 CYS 281 H -0.01 0.06 0.04 -0.55 8.50 8.04 1rd8E1 CYS 281 HA -0.05 0.23 0.81 -0.75 4.58 4.82 1rd8E1 CYS 281 HB2 -0.02 0.18 -0.27 -0.04 2.97 2.82 1rd8E1 CYS 281 HB3 -0.01 0.02 0.02 -0.04 2.97 2.97 1rd8E1 GLN 282 H -0.12 0.81 0.21 -0.55 8.47 8.82 1rd8E1 GLN 282 HA -0.08 0.04 0.97 -0.75 4.36 4.53 1rd8E1 GLN 282 HB2 -0.18 -0.04 -0.14 -0.04 2.15 1.74 1rd8E1 GLN 282 HB3 -0.35 0.07 0.05 -0.04 2.02 1.75 1rd8E1 GLN 282 HG2 -0.42 0.01 -0.22 -0.04 2.40 1.74 1rd8E1 GLN 282 HG3 -0.22 0.05 -0.63 -0.04 2.39 1.55 1rd8E1 GLN 282 HE21 -0.00 0.02 -0.29 -0.04 6.97 6.65 1rd8E1 GLN 282 HE22 -0.08 0.73 -0.19 -0.04 7.69 8.10 1rd8E1 THR 283 H -0.09 0.31 0.12 -0.55 8.28 8.07 1rd8E1 THR 283 HA -0.18 0.23 0.70 -0.75 4.39 4.39 1rd8E1 THR 283 HB -0.07 0.36 0.15 -0.04 4.32 4.72 1rd8E1 THR 283 HG23 -0.16 -0.11 -0.19 -0.04 1.22 0.72 1rd8E1 PRO 284 HA -0.19 0.07 0.25 -0.51 4.44 4.06 1rd8E1 PRO 284 HB2 -0.44 0.04 -0.02 -0.04 2.28 1.82 1rd8E1 PRO 284 HB3 -0.33 0.01 0.05 -0.04 2.02 1.70 1rd8E1 PRO 284 HG2 -0.89 -0.05 0.09 -0.04 2.03 1.13 1rd8E1 PRO 284 HG3 -1.06 0.05 0.11 -0.04 2.03 1.09 1rd8E1 PRO 284 HD2 -0.40 0.09 0.22 -0.04 3.68 3.54 1rd8E1 PRO 284 HD3 -0.38 0.27 0.22 -0.04 3.65 3.72 1rd8E1 HIS 285 H -0.34 0.11 -0.19 -0.55 8.41 7.44 1rd8E1 HIS 285 HA -0.10 0.10 0.60 -0.75 4.63 4.47 1rd8E1 HIS 285 HB2 -0.54 -0.01 -0.07 -0.04 3.26 2.60 1rd8E1 HIS 285 HB3 -0.27 0.01 0.01 -0.04 3.20 2.91 1rd8E1 HIS 285 HD2 0.06 0.09 -0.04 -0.04 6.97 7.04 1rd8E1 HIS 285 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.72 1rd8E1 GLY 286 H -0.17 0.30 -0.42 -0.55 8.43 7.58 1rd8E1 GLY 286 HA2 0.04 0.09 0.17 -0.51 4.01 3.81 1rd8E1 GLY 286 HA3 0.10 -0.12 0.23 -0.51 4.01 3.71 1rd8E1 ALA 287 H 0.07 0.10 0.20 -0.55 8.40 8.23 1rd8E1 ALA 287 HA -0.00 0.10 0.83 -0.75 4.34 4.51 1rd8E1 ALA 287 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 1rd8E1 ILE 288 H 0.02 0.62 0.35 -0.55 8.25 8.69 1rd8E1 ILE 288 HA 0.06 0.10 0.99 -0.75 4.18 4.58 1rd8E1 ILE 288 HB 0.06 0.03 0.11 -0.04 1.89 2.05 1rd8E1 ILE 288 HG12 0.02 0.03 -0.06 -0.04 1.49 1.44 1rd8E1 ILE 288 HG13 0.02 -0.03 -0.21 -0.04 1.21 0.95 1rd8E1 ILE 288 HG23 0.10 0.03 -0.29 -0.04 0.93 0.73 1rd8E1 ILE 288 HD13 0.05 0.00 -0.12 -0.04 0.88 0.76 1rd8E1 ASN 289 H 0.03 0.13 0.21 -0.55 8.53 8.35 1rd8E1 ASN 289 HA 0.01 0.05 0.74 -0.75 4.76 4.81 1rd8E1 ASN 289 HB2 0.02 0.02 0.18 -0.04 2.88 3.06 1rd8E1 ASN 289 HB3 0.01 -0.10 0.12 -0.04 2.79 2.78 1rd8E1 ASN 289 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 1rd8E1 ASN 289 HD22 0.01 -0.02 0.11 -0.04 7.74 7.80 1rd8E1 SER 290 H 0.00 0.10 0.18 -0.55 8.46 8.19 1rd8E1 SER 290 HA -0.00 0.30 0.91 -0.75 4.49 4.94 1rd8E1 SER 290 HB2 -0.01 0.15 0.18 -0.04 3.95 4.23 1rd8E1 SER 290 HB3 -0.01 0.00 -0.06 -0.04 3.93 3.83 1rd8E1 SER 291 H -0.00 -0.01 -0.04 -0.55 8.46 7.86 1rd8E1 SER 291 HA -0.02 0.18 0.67 -0.75 4.49 4.57 1rd8E1 SER 291 HB2 -0.01 0.04 0.06 -0.04 3.95 4.00 1rd8E1 SER 291 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 1rd8E1 LEU 292 H -0.01 -0.07 -0.12 -0.55 8.37 7.62 1rd8E1 LEU 292 HA -0.04 0.19 0.69 -0.75 4.35 4.43 1rd8E1 LEU 292 HB2 0.00 -0.04 -0.02 -0.04 1.64 1.54 1rd8E1 LEU 292 HB3 0.00 0.19 -0.06 -0.04 1.64 1.74 1rd8E1 LEU 292 HG 0.01 -0.15 -0.09 -0.04 1.64 1.36 1rd8E1 LEU 292 HD13 0.03 -0.05 -0.42 -0.04 0.93 0.45 1rd8E1 LEU 292 HD23 0.01 0.02 -0.04 -0.04 0.89 0.84 1rd8E1 PRO 293 HA -0.26 0.15 0.54 -0.51 4.44 4.36 1rd8E1 PRO 293 HB2 -1.09 -0.02 0.05 -0.04 2.28 1.18 1rd8E1 PRO 293 HB3 -0.33 0.02 0.11 -0.04 2.02 1.78 1rd8E1 PRO 293 HG2 -0.37 0.07 0.10 -0.04 2.03 1.78 1rd8E1 PRO 293 HG3 -0.18 -0.01 0.10 -0.04 2.03 1.90 1rd8E1 PRO 293 HD2 -0.04 0.18 0.31 -0.04 3.68 4.09 1rd8E1 PRO 293 HD3 -0.09 0.13 0.24 -0.04 3.65 3.89 1rd8E1 PHE 294 H -0.05 0.30 0.01 -0.55 8.34 8.04 1rd8E1 PHE 294 HA 0.00 0.25 0.92 -0.75 4.62 5.04 1rd8E1 PHE 294 HB2 -0.02 -0.03 -0.07 -0.04 3.15 2.99 1rd8E1 PHE 294 HB3 -0.04 -0.02 0.06 -0.04 3.06 3.02 1rd8E1 PHE 294 HD2 -0.01 0.06 -0.03 -0.04 7.28 7.25 1rd8E1 PHE 294 HE2 -0.01 -0.02 -0.03 -0.04 7.38 7.28 1rd8E1 PHE 294 HZ -0.01 -0.02 -0.03 -0.04 7.32 7.22 1rd8E1 GLN 295 H 0.15 0.52 0.24 -0.55 8.47 8.84 1rd8E1 GLN 295 HA 0.08 0.20 0.79 -0.75 4.36 4.68 1rd8E1 GLN 295 HB2 0.08 0.04 -0.05 -0.04 2.15 2.18 1rd8E1 GLN 295 HB3 0.10 0.03 -0.50 -0.04 2.02 1.61 1rd8E1 GLN 295 HG2 0.15 -0.20 -0.15 -0.04 2.40 2.15 1rd8E1 GLN 295 HG3 0.11 0.02 -0.14 -0.04 2.39 2.34 1rd8E1 GLN 295 HE21 0.21 0.01 -0.23 -0.04 6.97 6.92 1rd8E1 GLN 295 HE22 0.13 0.09 -0.56 -0.04 7.69 7.30 1rd8E1 ASN 296 H 0.08 0.48 0.19 -0.55 8.53 8.73 1rd8E1 ASN 296 HA -0.08 0.22 0.94 -0.75 4.76 5.09 1rd8E1 ASN 296 HB2 -0.07 0.05 0.16 -0.04 2.88 2.98 1rd8E1 ASN 296 HB3 -0.09 -0.07 -0.13 -0.04 2.79 2.47 1rd8E1 ASN 296 HD21 0.00 -0.04 0.03 -0.04 7.03 6.98 1rd8E1 ASN 296 HD22 -0.03 0.60 0.18 -0.04 7.74 8.45 1rd8E1 ILE 297 H 0.23 0.08 -0.16 -0.55 8.25 7.85 1rd8E1 ILE 297 HA 0.19 0.15 0.46 -0.75 4.18 4.22 1rd8E1 ILE 297 HB 0.16 -0.01 0.01 -0.04 1.89 2.00 1rd8E1 ILE 297 HG12 0.22 0.02 -0.30 -0.04 1.49 1.38 1rd8E1 ILE 297 HG13 0.30 0.03 -0.20 -0.04 1.21 1.30 1rd8E1 ILE 297 HG23 0.12 0.01 -0.28 -0.04 0.93 0.74 1rd8E1 ILE 297 HD13 0.13 0.00 -0.40 -0.04 0.88 0.58 1rd8E1 HIS 298 H 0.22 0.18 -0.05 -0.55 8.41 8.21 1rd8E1 HIS 298 HA -0.16 0.19 0.52 -0.75 4.63 4.43 1rd8E1 HIS 298 HB2 -0.08 -0.05 -0.31 -0.04 3.26 2.78 1rd8E1 HIS 298 HB3 -0.14 0.06 -0.10 -0.04 3.20 2.98 1rd8E1 HIS 298 HD2 -0.34 -0.02 0.02 -0.04 6.97 6.58 1rd8E1 HIS 298 HE1 -0.15 -0.00 0.07 -0.04 7.75 7.62 1rd8E1 PRO 299 HA -0.45 0.10 0.56 -0.51 4.44 4.14 1rd8E1 PRO 299 HB2 -0.23 0.03 -0.01 -0.04 2.28 2.04 1rd8E1 PRO 299 HB3 -0.84 0.04 0.05 -0.04 2.02 1.22 1rd8E1 PRO 299 HG2 -0.19 0.01 0.08 -0.04 2.03 1.89 1rd8E1 PRO 299 HG3 -0.39 0.05 0.04 -0.04 2.03 1.69 1rd8E1 PRO 299 HD2 -0.92 0.11 0.20 -0.04 3.68 3.03 1rd8E1 PRO 299 HD3 -1.11 0.17 0.04 -0.04 3.65 2.70 1rd8E1 VAL 300 H 0.36 0.08 -0.16 -0.55 8.24 7.97 1rd8E1 VAL 300 HA -0.06 0.12 0.59 -0.75 4.13 4.02 1rd8E1 VAL 300 HB -0.27 -0.04 0.16 -0.04 2.12 1.93 1rd8E1 VAL 300 HG13 -0.12 0.02 -0.11 -0.04 0.97 0.72 1rd8E1 VAL 300 HG23 0.01 -0.01 0.00 -0.04 0.95 0.91 1rd8E1 THR 301 H -0.08 0.24 0.23 -0.55 8.28 8.13 1rd8E1 THR 301 HA -0.14 0.16 0.64 -0.75 4.39 4.30 1rd8E1 THR 301 HB -0.04 0.08 -0.36 -0.04 4.32 3.96 1rd8E1 THR 301 HG23 -0.03 -0.00 -0.20 -0.04 1.22 0.94 1rd8E1 ILE 302 H -0.14 0.61 0.21 -0.55 8.25 8.38 1rd8E1 ILE 302 HA -0.09 0.18 0.72 -0.75 4.18 4.23 1rd8E1 ILE 302 HB -0.31 -0.04 0.07 -0.04 1.89 1.58 1rd8E1 ILE 302 HG12 -0.11 0.11 -0.08 -0.04 1.49 1.36 1rd8E1 ILE 302 HG13 -0.18 -0.04 -0.49 -0.04 1.21 0.46 1rd8E1 ILE 302 HG23 -0.13 0.00 -0.10 -0.04 0.93 0.67 1rd8E1 ILE 302 HD13 -0.17 -0.03 -0.25 -0.04 0.88 0.40 1rd8E1 GLY 303 H -0.06 0.24 0.15 -0.55 8.43 8.22 1rd8E1 GLY 303 HA2 -0.05 -0.00 0.37 -0.51 4.01 3.82 1rd8E1 GLY 303 HA3 -0.06 0.27 0.97 -0.51 4.01 4.68 1rd8E1 GLU 304 H -0.02 0.44 0.19 -0.55 8.60 8.65 1rd8E1 GLU 304 HA -0.02 0.10 0.74 -0.75 4.29 4.36 1rd8E1 GLU 304 HB2 -0.02 -0.04 0.24 -0.04 2.09 2.23 1rd8E1 GLU 304 HB3 -0.02 0.03 0.10 -0.04 1.99 2.07 1rd8E1 GLU 304 HG2 -0.01 0.00 0.06 -0.04 2.34 2.35 1rd8E1 GLU 304 HG3 -0.01 -0.01 -0.00 -0.04 2.34 2.27 1rd8E1 CYS 305 H -0.01 0.23 -0.04 -0.55 8.50 8.13 1rd8E1 CYS 305 HA -0.01 0.12 0.54 -0.75 4.58 4.48 1rd8E1 CYS 305 HB2 -0.01 0.01 -0.12 -0.04 2.97 2.81 1rd8E1 CYS 305 HB3 0.01 0.16 -0.19 -0.04 2.97 2.91 1rd8E1 PRO 306 HA -0.04 0.11 0.46 -0.51 4.44 4.45 1rd8E1 PRO 306 HB2 0.04 -0.08 -0.42 -0.04 2.28 1.78 1rd8E1 PRO 306 HB3 -0.03 0.05 -0.39 -0.04 2.02 1.60 1rd8E1 PRO 306 HG2 0.01 0.04 0.02 -0.04 2.03 2.07 1rd8E1 PRO 306 HG3 -0.02 0.17 0.02 -0.04 2.03 2.16 1rd8E1 PRO 306 HD2 0.02 0.03 0.03 -0.04 3.68 3.72 1rd8E1 PRO 306 HD3 -0.00 0.10 0.16 -0.04 3.65 3.87 1rd8E1 LYS 307 H -0.01 0.42 0.17 -0.55 8.42 8.44 1rd8E1 LYS 307 HA 0.10 0.06 0.46 -0.75 4.32 4.19 1rd8E1 LYS 307 HB2 0.32 -0.01 0.22 -0.04 1.87 2.35 1rd8E1 LYS 307 HB3 0.18 0.02 -0.01 -0.04 1.79 1.93 1rd8E1 LYS 307 HG2 -0.02 0.09 0.17 -0.04 1.46 1.66 1rd8E1 LYS 307 HG3 0.11 -0.05 0.07 -0.04 1.46 1.54 1rd8E1 LYS 307 HD2 0.07 -0.03 0.04 -0.04 1.69 1.72 1rd8E1 LYS 307 HD3 0.05 0.06 -0.07 -0.04 1.68 1.67 1rd8E1 LYS 307 HE2 -0.01 0.03 0.02 -0.04 2.99 2.99 1rd8E1 LYS 307 HE3 0.02 -0.05 0.02 -0.04 2.99 2.94 1rd8E1 TYR 308 H 0.21 0.14 0.19 -0.55 8.29 8.28 1rd8E1 TYR 308 HA 0.06 0.33 0.69 -0.75 4.56 4.89 1rd8E1 TYR 308 HB2 0.04 0.11 0.06 -0.04 3.06 3.24 1rd8E1 TYR 308 HB3 0.03 -0.05 0.18 -0.04 2.98 3.10 1rd8E1 TYR 308 HD2 0.03 -0.05 -0.27 -0.04 7.15 6.81 1rd8E1 TYR 308 HE2 -0.01 0.00 -0.41 -0.04 6.85 6.39 1rd8E1 VAL 309 H -0.35 0.65 0.38 -0.55 8.24 8.37 1rd8E1 VAL 309 HA -0.24 0.09 0.76 -0.75 4.13 3.99 1rd8E1 VAL 309 HB -0.07 0.10 -0.06 -0.04 2.12 2.05 1rd8E1 VAL 309 HG13 -0.18 -0.11 -0.19 -0.04 0.97 0.45 1rd8E1 VAL 309 HG23 -0.27 -0.01 -0.00 -0.04 0.95 0.63 1rd8E1 ARG 310 H -0.21 0.13 0.09 -0.55 8.46 7.91 1rd8E1 ARG 310 HA -0.29 0.30 0.84 -0.75 4.34 4.43 1rd8E1 ARG 310 HB2 -0.06 0.04 0.11 -0.04 1.90 1.96 1rd8E1 ARG 310 HB3 -0.10 -0.02 0.04 -0.04 1.80 1.68 1rd8E1 ARG 310 HG2 -0.08 -0.05 -0.03 -0.04 1.67 1.48 1rd8E1 ARG 310 HG3 -0.06 0.00 -0.02 -0.04 1.67 1.55 1rd8E1 ARG 310 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.13 1rd8E1 ARG 310 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 1rd8E1 SER 311 H -0.18 -0.03 -0.47 -0.55 8.46 7.24 1rd8E1 SER 311 HA -0.08 0.07 0.50 -0.75 4.49 4.22 1rd8E1 SER 311 HB2 -0.12 0.01 -0.22 -0.04 3.95 3.58 1rd8E1 SER 311 HB3 -0.09 0.00 -0.06 -0.04 3.93 3.75 1rd8E1 THR 312 H -0.05 0.05 0.16 -0.55 8.28 7.89 1rd8E1 THR 312 HA -0.02 0.22 0.64 -0.75 4.39 4.47 1rd8E1 THR 312 HB -0.03 -0.06 0.16 -0.04 4.32 4.35 1rd8E1 THR 312 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.00 1rd8E1 LYS 313 H -0.03 0.18 0.13 -0.55 8.42 8.14 1rd8E1 LYS 313 HA -0.01 0.12 0.47 -0.75 4.32 4.15 1rd8E1 LYS 313 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.80 1rd8E1 LYS 313 HB3 -0.01 0.15 -0.07 -0.04 1.79 1.81 1rd8E1 LYS 313 HG2 -0.02 -0.08 -0.03 -0.04 1.46 1.29 1rd8E1 LYS 313 HG3 -0.02 -0.03 -0.06 -0.04 1.46 1.31 1rd8E1 LYS 313 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.61 1rd8E1 LYS 313 HD3 -0.01 0.04 -0.07 -0.04 1.68 1.60 1rd8E1 LYS 313 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1rd8E1 LYS 313 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 1rd8E1 LEU 314 H -0.00 0.17 -0.06 -0.55 8.37 7.93 1rd8E1 LEU 314 HA -0.03 0.21 0.69 -0.75 4.35 4.47 1rd8E1 LEU 314 HB2 0.02 -0.12 0.07 -0.04 1.64 1.57 1rd8E1 LEU 314 HB3 -0.01 0.05 0.04 -0.04 1.64 1.69 1rd8E1 LEU 314 HG -0.07 -0.04 -0.46 -0.04 1.64 1.02 1rd8E1 LEU 314 HD13 -0.18 0.01 -0.16 -0.04 0.93 0.55 1rd8E1 LEU 314 HD23 -0.12 0.04 0.02 -0.04 0.89 0.79 1rd8E1 ARG 315 H -0.01 0.22 0.00 -0.55 8.46 8.13 1rd8E1 ARG 315 HA 0.01 0.14 0.75 -0.75 4.34 4.48 1rd8E1 ARG 315 HB2 -0.00 0.00 0.08 -0.04 1.90 1.94 1rd8E1 ARG 315 HB3 0.00 -0.00 -0.15 -0.04 1.80 1.61 1rd8E1 ARG 315 HG2 -0.01 -0.13 -0.06 -0.04 1.67 1.44 1rd8E1 ARG 315 HG3 -0.01 0.20 0.02 -0.04 1.67 1.84 1rd8E1 ARG 315 HD2 0.00 -0.10 -0.17 -0.04 3.22 2.91 1rd8E1 ARG 315 HD3 -0.01 0.06 -0.05 -0.04 3.22 3.18 1rd8E1 MET 316 H 0.03 0.56 0.25 -0.55 8.47 8.76 1rd8E1 MET 316 HA 0.02 0.09 0.79 -0.75 4.52 4.67 1rd8E1 MET 316 HB2 0.04 -0.00 0.09 -0.04 2.15 2.23 1rd8E1 MET 316 HB3 0.04 0.05 0.24 -0.04 2.03 2.31 1rd8E1 MET 316 HG2 0.02 0.10 -0.19 -0.04 2.63 2.53 1rd8E1 MET 316 HG3 0.02 -0.01 0.04 -0.04 2.56 2.57 1rd8E1 MET 316 HE3 0.02 -0.00 0.01 -0.04 2.10 2.08 1rd8E1 ALA 317 H 0.01 0.18 0.13 -0.55 8.40 8.17 1rd8E1 ALA 317 HA 0.04 0.03 0.56 -0.75 4.34 4.22 1rd8E1 ALA 317 HB3 0.01 0.01 -0.00 -0.04 1.41 1.38 1rd8E1 THR 318 H 0.06 0.30 0.35 -0.55 8.28 8.44 1rd8E1 THR 318 HA -0.00 0.18 0.73 -0.75 4.39 4.54 1rd8E1 THR 318 HB -0.06 -0.01 0.02 -0.04 4.32 4.24 1rd8E1 THR 318 HG23 0.02 0.03 -0.30 -0.04 1.22 0.94 1rd8E1 GLY 319 H 0.05 0.10 0.20 -0.55 8.43 8.23 1rd8E1 GLY 319 HA2 0.00 0.18 0.51 -0.51 4.01 4.19 1rd8E1 GLY 319 HA3 0.05 -0.10 0.25 -0.51 4.01 3.71 1rd8E1 LEU 320 H 0.02 0.11 0.17 -0.55 8.37 8.13 1rd8E1 LEU 320 HA -0.06 0.13 0.56 -0.75 4.35 4.22 1rd8E1 LEU 320 HB2 0.08 -0.02 0.01 -0.04 1.64 1.67 1rd8E1 LEU 320 HB3 0.03 0.07 -0.01 -0.04 1.64 1.70 1rd8E1 LEU 320 HG 0.01 -0.10 -0.01 -0.04 1.64 1.49 1rd8E1 LEU 320 HD13 0.16 -0.01 0.02 -0.04 0.93 1.05 1rd8E1 LEU 320 HD23 -0.12 0.02 -0.06 -0.04 0.89 0.69 1rd8E1 ARG 321 H -0.05 0.10 0.08 -0.55 8.46 8.04 1rd8E1 ARG 321 HA 0.02 0.14 0.59 -0.75 4.34 4.34 1rd8E1 ARG 321 HB2 0.04 -0.06 -0.08 -0.04 1.90 1.76 1rd8E1 ARG 321 HB3 0.03 0.16 -0.08 -0.04 1.80 1.87 1rd8E1 ARG 321 HG2 -0.01 -0.00 -0.05 -0.04 1.67 1.57 1rd8E1 ARG 321 HG3 -0.03 -0.03 -0.01 -0.04 1.67 1.55 1rd8E1 ARG 321 HD2 -0.07 -0.01 0.02 -0.04 3.22 3.12 1rd8E1 ARG 321 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.19 1rd8E1 ASN 322 H 0.03 0.52 0.26 -0.55 8.53 8.79 1rd8E1 ASN 322 HA 0.04 0.13 0.65 -0.75 4.76 4.83 1rd8E1 ASN 322 HB2 0.01 -0.01 0.09 -0.04 2.88 2.94 1rd8E1 ASN 322 HB3 0.01 -0.02 -0.01 -0.04 2.79 2.73 1rd8E1 ASN 322 HD21 -0.01 0.26 -0.07 -0.04 7.03 7.16 1rd8E1 ASN 322 HD22 -0.02 -0.05 -0.06 -0.04 7.74 7.58 1rd8E1 ILE 323 H 0.03 0.07 0.06 -0.55 8.25 7.86 1rd8E1 ILE 323 HA 0.03 0.21 0.78 -0.75 4.18 4.43 1rd8E1 ILE 323 HB 0.02 -0.10 0.16 -0.04 1.89 1.92 1rd8E1 ILE 323 HG12 0.01 -0.06 0.03 -0.04 1.49 1.43 1rd8E1 ILE 323 HG13 0.01 -0.00 0.03 -0.04 1.21 1.21 1rd8E1 ILE 323 HG23 0.02 0.04 -0.09 -0.04 0.93 0.86 1rd8E1 ILE 323 HD13 0.01 0.04 -0.05 -0.04 0.88 0.84 1rd8E1 PRO 324 HA 0.13 -0.03 0.33 -0.51 4.44 4.36 1rd8E1 PRO 324 HB2 0.09 0.05 -0.08 -0.04 2.28 2.30 1rd8E1 PRO 324 HB3 0.19 0.04 0.04 -0.04 2.02 2.25 1rd8E1 PRO 324 HG2 0.04 0.01 0.02 -0.04 2.03 2.05 1rd8E1 PRO 324 HG3 0.03 0.06 0.03 -0.04 2.03 2.11 1rd8E1 PRO 324 HD2 0.03 0.07 0.22 -0.04 3.68 3.96 1rd8E1 PRO 324 HD3 0.05 0.28 0.02 -0.04 3.65 3.96 1rd8E1 SER 325 H 0.04 0.05 0.14 -0.55 8.46 8.15 1rd8E1 SER 325 HA 0.01 0.16 0.28 -0.75 4.49 4.19 1rd8E1 SER 325 HB2 -0.00 -0.09 0.12 -0.04 3.95 3.94 1rd8E1 SER 325 HB3 -0.01 0.09 0.12 -0.04 3.93 4.09 1rd8E1 ILE 326 H 0.01 0.16 0.16 -0.55 8.25 8.02 1rd8E1 ILE 326 HA 0.01 0.14 0.42 -0.75 4.18 4.00 1rd8E1 ILE 326 HB 0.00 -0.02 0.16 -0.04 1.89 2.00 1rd8E1 ILE 326 HG12 0.00 0.01 0.02 -0.04 1.49 1.48 1rd8E1 ILE 326 HG13 0.01 0.04 0.06 -0.04 1.21 1.28 1rd8E1 ILE 326 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.75 1rd8E1 ILE 326 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 1rd8E1 GLN 327 H 0.00 -0.03 -0.27 -0.55 8.47 7.62 1rd8E1 GLN 327 HA 0.00 0.11 0.34 -0.75 4.36 4.06 1rd8E1 GLN 327 HB2 -0.00 -0.13 0.05 -0.04 2.15 2.03 1rd8E1 GLN 327 HB3 -0.00 0.08 -0.09 -0.04 2.02 1.97 1rd8E1 GLN 327 HG2 -0.01 0.00 0.00 -0.04 2.40 2.35 1rd8E1 GLN 327 HG3 -0.00 0.06 0.01 -0.04 2.39 2.42 1rd8E1 GLN 327 HE21 -0.00 0.00 -0.05 -0.04 6.97 6.88 1rd8E1 GLN 327 HE22 -0.00 0.07 -0.03 -0.04 7.69 7.68 1rd8E1 SER 328 H 0.02 0.03 -0.32 -0.55 8.46 7.64 1rd8E1 SER 328 HA 0.02 0.08 0.29 -0.75 4.49 4.13 1rd8E1 SER 328 HB2 0.08 0.01 0.04 -0.04 3.95 4.04 1rd8E1 SER 328 HB3 0.03 -0.11 0.06 -0.04 3.93 3.87 1rd8E1 ARG 329 H 0.02 0.20 -0.53 -0.55 8.46 7.60 1rd8E1 ARG 329 HA 0.02 0.01 -0.01 -0.75 4.34 3.62 1rd8E1 ARG 329 HB2 0.01 0.15 0.05 -0.04 1.90 2.07 1rd8E1 ARG 329 HB3 0.01 -0.04 0.04 -0.04 1.80 1.78 1rd8E1 ARG 329 HG2 0.02 0.12 -0.06 -0.04 1.67 1.71 1rd8E1 ARG 329 HG3 0.01 -0.05 0.00 -0.04 1.67 1.59 1rd8E1 ARG 329 HD2 0.01 -0.03 -0.03 -0.04 3.22 3.14 1rd8E1 ARG 329 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11