============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 54 rings ring int. center anis. iso. PHE 8 1.000 6.165 -12.220 62.957 -99.200 -91.000 PHE 13 1.000 15.836 -15.624 51.058 -99.200 -91.000 TYR 27 0.840 20.695 -17.886 67.375 -99.200 -91.000 TYR 34 0.840 6.051 -28.268 60.191 -99.200 -91.000 TYR 50 0.840 -14.082 -19.715 71.857 -99.200 -91.000 TRP 51 1.040 -9.600 -26.725 68.907 -99.200 -91.000 TRP6 51 1.020 -7.720 -27.980 68.305 -99.200 -91.000 HIS 64 0.900 -14.520 -32.933 66.262 -99.200 -91.000 PHE 68 1.000 -16.658 -26.580 81.310 -99.200 -91.000 TRP 72 1.040 -9.319 -26.699 76.880 -99.200 -91.000 TRP6 72 1.020 -7.092 -26.654 76.096 -99.200 -91.000 PHE 82 1.000 5.270 -20.852 83.567 -99.200 -91.000 TYR 83 0.840 1.183 -18.415 78.332 -99.200 -91.000 PHE 87 1.000 -3.498 -22.077 76.879 -99.200 -91.000 PHE 100 1.000 2.766 -31.925 52.995 -99.200 -91.000 TRP 111 1.040 -22.600 -30.867 53.771 -99.200 -91.000 TRP6 111 1.020 -23.744 -30.162 55.713 -99.200 -91.000 PHE 119 1.000 -17.997 -47.304 63.761 -99.200 -91.000 HIS 120 0.900 -10.534 -45.629 69.136 -99.200 -91.000 PHE 128 1.000 -14.520 -35.080 58.439 -99.200 -91.000 HIS 131 0.900 -10.562 -40.595 66.221 -99.200 -91.000 HIS 134 0.900 -7.967 -40.144 61.414 -99.200 -91.000 HIS 136 0.900 2.306 -34.284 64.514 -99.200 -91.000 TYR 140 0.840 3.661 -21.792 63.544 -99.200 -91.000 HIS 146 0.900 -2.788 -10.230 78.474 -99.200 -91.000 HIS 164 0.900 7.378 -17.628 76.793 -99.200 -91.000 TYR 175 0.840 -3.635 -31.304 82.828 -99.200 -91.000 PHE 176 1.000 -7.334 -30.874 76.595 -99.200 -91.000 TRP 181 1.040 -1.725 -31.814 72.328 -99.200 -91.000 TRP6 181 1.020 -2.889 -29.870 71.660 -99.200 -91.000 TYR 187 0.840 16.052 -28.361 61.202 -99.200 -91.000 TYR 190 0.840 25.405 -21.060 65.155 -99.200 -91.000 TYR 199 0.840 15.342 -23.568 49.677 -99.200 -91.000 HIS 207 0.900 10.195 -31.178 54.853 -99.200 -91.000 TYR 219 0.840 2.889 -14.259 67.160 -99.200 -91.000 TRP 227 1.040 8.396 -15.073 62.726 -99.200 -91.000 TRP6 227 1.020 6.435 -16.305 63.205 -99.200 -91.000 TRP 228 1.040 12.685 -11.979 56.186 -99.200 -91.000 TRP6 228 1.020 13.836 -11.673 58.225 -99.200 -91.000 TRP 245 1.040 23.910 -35.185 34.575 -99.200 -91.000 TRP6 245 1.020 22.800 -37.244 34.909 -99.200 -91.000 PHE 259 1.000 14.805 -30.781 33.873 -99.200 -91.000 PHE 282 1.000 12.338 -34.282 36.469 -99.200 -91.000 TRP 294 1.040 24.948 -51.656 27.886 -99.200 -91.000 TRP6 294 1.020 24.115 -51.530 30.077 -99.200 -91.000 PHE 296 1.000 22.466 -42.941 33.015 -99.200 -91.000 PHE 297 1.000 26.880 -40.194 34.473 -99.200 -91.000 TYR 305 0.840 12.597 -35.025 31.195 -99.200 -91.000 TRP 308 1.040 8.640 -31.090 28.042 -99.200 -91.000 TRP6 308 1.020 8.893 -33.409 27.808 -99.200 -91.000 TYR 314 0.840 12.423 -15.345 39.889 -99.200 -91.000 HIS 325 0.900 18.880 -19.343 47.678 -99.200 -91.000 PHE 328 1.000 10.460 -29.162 36.661 -99.200 -91.000 PHE 331 1.000 9.230 -31.201 32.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a0iA1 VAL 2 HA -0.02 -0.04 0.11 -0.75 4.13 3.43 1a0iA1 VAL 2 HB -0.02 -0.07 0.06 -0.04 2.12 2.04 1a0iA1 VAL 2 HG13 -0.02 0.01 0.00 -0.04 0.97 0.92 1a0iA1 VAL 2 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 1a0iA1 ASN 3 H -0.03 0.09 -0.03 -0.55 8.53 8.02 1a0iA1 ASN 3 HA -0.04 0.01 0.18 -0.75 4.76 4.16 1a0iA1 ASN 3 HB2 -0.03 -0.04 0.07 -0.04 2.88 2.84 1a0iA1 ASN 3 HB3 -0.04 0.03 0.16 -0.04 2.79 2.89 1a0iA1 ASN 3 HD21 -0.08 -0.04 -0.07 -0.04 7.03 6.80 1a0iA1 ASN 3 HD22 -0.07 0.04 -0.01 -0.04 7.74 7.65 1a0iA1 ILE 4 H -0.05 0.28 0.26 -0.55 8.25 8.19 1a0iA1 ILE 4 HA -0.05 0.08 0.17 -0.75 4.18 3.62 1a0iA1 ILE 4 HB -0.10 -0.05 -0.04 -0.04 1.89 1.66 1a0iA1 ILE 4 HG12 -0.07 -0.06 -0.06 -0.04 1.49 1.26 1a0iA1 ILE 4 HG13 -0.06 -0.02 -0.17 -0.04 1.21 0.91 1a0iA1 ILE 4 HG23 -0.14 0.02 0.11 -0.04 0.93 0.88 1a0iA1 ILE 4 HD13 -0.05 0.01 -0.15 -0.04 0.88 0.66 1a0iA1 LYS 5 H -0.04 0.45 -0.29 -0.55 8.42 7.99 1a0iA1 LYS 5 HA -0.03 0.08 0.46 -0.75 4.32 4.07 1a0iA1 LYS 5 HB2 -0.03 -0.02 -0.18 -0.04 1.87 1.60 1a0iA1 LYS 5 HB3 -0.03 0.16 0.07 -0.04 1.79 1.95 1a0iA1 LYS 5 HG2 -0.03 -0.10 -0.09 -0.04 1.46 1.21 1a0iA1 LYS 5 HG3 -0.03 -0.03 -0.06 -0.04 1.46 1.31 1a0iA1 LYS 5 HD2 -0.03 0.08 -0.04 -0.04 1.69 1.66 1a0iA1 LYS 5 HD3 -0.03 0.05 -0.08 -0.04 1.68 1.58 1a0iA1 LYS 5 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.83 1a0iA1 LYS 5 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.85 1a0iA1 THR 6 H -0.03 0.17 -0.35 -0.55 8.28 7.52 1a0iA1 THR 6 HA -0.04 0.05 0.27 -0.75 4.39 3.93 1a0iA1 THR 6 HB -0.02 -0.01 -0.12 -0.04 4.32 4.13 1a0iA1 THR 6 HG23 -0.05 0.01 -0.08 -0.04 1.22 1.06 1a0iA1 ASN 7 H -0.01 -0.02 -0.31 -0.55 8.53 7.65 1a0iA1 ASN 7 HA -0.00 0.03 0.28 -0.75 4.76 4.32 1a0iA1 ASN 7 HB2 -0.02 -0.03 -0.21 -0.04 2.88 2.57 1a0iA1 ASN 7 HB3 -0.02 0.19 -0.16 -0.04 2.79 2.75 1a0iA1 ASN 7 HD21 -0.07 -0.02 -0.20 -0.04 7.03 6.70 1a0iA1 ASN 7 HD22 -0.06 0.12 -0.07 -0.04 7.74 7.70 1a0iA1 PRO 8 HA 0.24 0.16 0.42 -0.51 4.44 4.75 1a0iA1 PRO 8 HB2 0.24 0.05 -0.07 -0.04 2.28 2.46 1a0iA1 PRO 8 HB3 0.17 0.01 -0.08 -0.04 2.02 2.08 1a0iA1 PRO 8 HG2 0.08 0.02 -0.16 -0.04 2.03 1.93 1a0iA1 PRO 8 HG3 0.09 -0.06 -0.08 -0.04 2.03 1.94 1a0iA1 PRO 8 HD2 0.03 0.20 0.14 -0.04 3.68 4.00 1a0iA1 PRO 8 HD3 0.04 0.03 -0.16 -0.04 3.65 3.52 1a0iA1 PHE 9 H -0.00 0.06 0.11 -0.55 8.34 7.96 1a0iA1 PHE 9 HA -0.53 0.22 0.48 -0.75 4.62 4.03 1a0iA1 PHE 9 HB2 -1.95 0.11 0.17 -0.04 3.15 1.45 1a0iA1 PHE 9 HB3 -1.71 -0.12 0.09 -0.04 3.06 1.27 1a0iA1 PHE 9 HD2 -1.26 0.06 -0.05 -0.04 7.28 5.99 1a0iA1 PHE 9 HE2 -0.68 0.26 -0.10 -0.04 7.38 6.82 1a0iA1 PHE 9 HZ -0.62 -0.02 -0.22 -0.04 7.32 6.42 1a0iA1 LYS 10 H 0.00 0.61 -0.09 -0.55 8.42 8.39 1a0iA1 LYS 10 HA 0.06 0.09 0.77 -0.75 4.32 4.48 1a0iA1 LYS 10 HB2 -0.00 -0.11 -0.08 -0.04 1.87 1.64 1a0iA1 LYS 10 HB3 0.02 0.03 -0.05 -0.04 1.79 1.74 1a0iA1 LYS 10 HG2 0.04 0.00 -0.22 -0.04 1.46 1.24 1a0iA1 LYS 10 HG3 -0.00 0.13 -0.27 -0.04 1.46 1.27 1a0iA1 LYS 10 HD2 -0.00 0.03 -0.06 -0.04 1.69 1.63 1a0iA1 LYS 10 HD3 -0.01 -0.07 -0.04 -0.04 1.68 1.52 1a0iA1 LYS 10 HE2 0.02 0.02 -0.06 -0.04 2.99 2.93 1a0iA1 LYS 10 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.89 1a0iA1 ALA 11 H 0.07 0.09 -0.04 -0.55 8.40 7.98 1a0iA1 ALA 11 HA -0.09 0.11 0.35 -0.75 4.34 3.95 1a0iA1 ALA 11 HB3 0.03 -0.03 -0.25 -0.04 1.41 1.12 1a0iA1 VAL 12 H -0.19 0.46 0.33 -0.55 8.24 8.29 1a0iA1 VAL 12 HA -0.01 0.14 0.69 -0.75 4.13 4.21 1a0iA1 VAL 12 HB 0.04 -0.04 0.13 -0.04 2.12 2.21 1a0iA1 VAL 12 HG13 -0.06 0.04 -0.26 -0.04 0.97 0.65 1a0iA1 VAL 12 HG23 -0.20 0.03 0.08 -0.04 0.95 0.82 1a0iA1 SER 13 H 0.07 0.10 0.13 -0.55 8.46 8.22 1a0iA1 SER 13 HA 0.12 0.06 0.70 -0.75 4.49 4.62 1a0iA1 SER 13 HB2 0.09 -0.02 0.13 -0.04 3.95 4.10 1a0iA1 SER 13 HB3 0.09 0.08 0.18 -0.04 3.93 4.23 1a0iA1 PHE 14 H 0.26 0.29 0.28 -0.55 8.34 8.61 1a0iA1 PHE 14 HA 0.06 -0.09 0.43 -0.75 4.62 4.27 1a0iA1 PHE 14 HB2 -0.04 0.25 0.33 -0.04 3.15 3.65 1a0iA1 PHE 14 HB3 -0.01 0.01 0.10 -0.04 3.06 3.11 1a0iA1 PHE 14 HD2 -0.07 0.02 -0.19 -0.04 7.28 7.01 1a0iA1 PHE 14 HE2 -0.10 -0.04 -0.09 -0.04 7.38 7.11 1a0iA1 PHE 14 HZ -0.06 -0.01 -0.08 -0.04 7.32 7.13 1a0iA1 VAL 15 H -0.65 0.20 0.04 -0.55 8.24 7.29 1a0iA1 VAL 15 HA -0.03 0.15 0.61 -0.75 4.13 4.11 1a0iA1 VAL 15 HB -0.07 -0.04 0.17 -0.04 2.12 2.15 1a0iA1 VAL 15 HG13 -0.03 -0.09 -0.03 -0.04 0.97 0.77 1a0iA1 VAL 15 HG23 0.12 0.12 -0.10 -0.04 0.95 1.05 1a0iA1 GLU 16 H -0.07 0.24 0.02 -0.55 8.60 8.24 1a0iA1 GLU 16 HA -0.67 0.08 0.21 -0.75 4.29 3.15 1a0iA1 GLU 16 HB2 0.23 0.04 0.07 -0.04 2.09 2.39 1a0iA1 GLU 16 HB3 -0.01 0.04 0.04 -0.04 1.99 2.02 1a0iA1 GLU 16 HG2 -0.05 -0.04 0.00 -0.04 2.34 2.21 1a0iA1 GLU 16 HG3 0.29 0.03 -0.01 -0.04 2.34 2.60 1a0iA1 SER 17 H -0.11 0.13 -0.09 -0.55 8.46 7.83 1a0iA1 SER 17 HA -0.10 0.07 0.26 -0.75 4.49 3.97 1a0iA1 SER 17 HB2 -0.05 0.08 -0.02 -0.04 3.95 3.92 1a0iA1 SER 17 HB3 -0.05 0.03 0.08 -0.04 3.93 3.96 1a0iA1 ALA 18 H -0.22 0.10 -0.36 -0.55 8.40 7.37 1a0iA1 ALA 18 HA -0.08 0.08 0.40 -0.75 4.34 3.99 1a0iA1 ALA 18 HB3 -0.01 0.06 0.07 -0.04 1.41 1.49 1a0iA1 ILE 19 H -0.83 0.40 -0.08 -0.55 8.25 7.19 1a0iA1 ILE 19 HA -1.20 0.04 0.39 -0.75 4.18 2.66 1a0iA1 ILE 19 HB -0.69 0.05 0.13 -0.04 1.89 1.33 1a0iA1 ILE 19 HG12 -2.08 0.02 -0.07 -0.04 1.49 -0.68 1a0iA1 ILE 19 HG13 -1.77 0.15 0.07 -0.04 1.21 -0.38 1a0iA1 ILE 19 HG23 -0.41 -0.00 -0.11 -0.04 0.93 0.37 1a0iA1 ILE 19 HD13 -1.28 -0.03 -0.14 -0.04 0.88 -0.61 1a0iA1 LYS 20 H -0.32 0.70 -0.02 -0.55 8.42 8.24 1a0iA1 LYS 20 HA -0.13 -0.04 0.38 -0.75 4.32 3.78 1a0iA1 LYS 20 HB2 -0.12 -0.04 0.06 -0.04 1.87 1.73 1a0iA1 LYS 20 HB3 -0.12 0.15 0.11 -0.04 1.79 1.89 1a0iA1 LYS 20 HG2 -0.05 -0.01 -0.04 -0.04 1.46 1.32 1a0iA1 LYS 20 HG3 -0.05 0.03 -0.14 -0.04 1.46 1.26 1a0iA1 LYS 20 HD2 -0.05 -0.05 0.04 -0.04 1.69 1.59 1a0iA1 LYS 20 HD3 -0.03 -0.04 -0.01 -0.04 1.68 1.56 1a0iA1 LYS 20 HE2 -0.01 -0.05 0.01 -0.04 2.99 2.90 1a0iA1 LYS 20 HE3 -0.02 0.04 -0.01 -0.04 2.99 2.96 1a0iA1 LYS 21 H -0.14 0.46 -0.24 -0.55 8.42 7.94 1a0iA1 LYS 21 HA -0.04 0.01 0.48 -0.75 4.32 4.02 1a0iA1 LYS 21 HB2 -0.04 0.01 0.11 -0.04 1.87 1.91 1a0iA1 LYS 21 HB3 -0.04 0.14 0.16 -0.04 1.79 2.00 1a0iA1 LYS 21 HG2 0.01 0.00 -0.13 -0.04 1.46 1.31 1a0iA1 LYS 21 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.43 1a0iA1 LYS 21 HD2 0.01 -0.03 -0.01 -0.04 1.69 1.61 1a0iA1 LYS 21 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 1a0iA1 LYS 21 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1a0iA1 LYS 21 HE3 0.01 -0.00 -0.01 -0.04 2.99 2.95 1a0iA1 ALA 22 H -0.12 0.45 -0.05 -0.55 8.40 8.14 1a0iA1 ALA 22 HA 0.05 0.02 0.48 -0.75 4.34 4.14 1a0iA1 ALA 22 HB3 0.07 -0.00 0.18 -0.04 1.41 1.62 1a0iA1 LEU 23 H -0.11 0.60 -0.03 -0.55 8.37 8.28 1a0iA1 LEU 23 HA -0.05 0.10 0.33 -0.75 4.35 3.98 1a0iA1 LEU 23 HB2 -0.09 -0.02 0.00 -0.04 1.64 1.49 1a0iA1 LEU 23 HB3 -0.06 0.21 0.16 -0.04 1.64 1.91 1a0iA1 LEU 23 HG 0.01 0.05 -0.21 -0.04 1.64 1.45 1a0iA1 LEU 23 HD13 0.00 0.04 -0.28 -0.04 0.93 0.65 1a0iA1 LEU 23 HD23 -0.02 -0.05 -0.10 -0.04 0.89 0.68 1a0iA1 ASP 24 H -0.03 0.45 -0.17 -0.55 8.40 8.10 1a0iA1 ASP 24 HA 0.02 -0.01 0.30 -0.75 4.63 4.19 1a0iA1 ASP 24 HB2 -0.01 0.07 0.19 -0.04 2.71 2.93 1a0iA1 ASP 24 HB3 0.01 -0.03 0.03 -0.04 2.70 2.67 1a0iA1 ASN 25 H 0.00 0.46 -0.13 -0.55 8.53 8.32 1a0iA1 ASN 25 HA 0.02 0.06 0.50 -0.75 4.76 4.59 1a0iA1 ASN 25 HB2 0.02 0.12 0.22 -0.04 2.88 3.20 1a0iA1 ASN 25 HB3 0.02 -0.07 0.11 -0.04 2.79 2.81 1a0iA1 ASN 25 HD21 0.01 -0.08 0.02 -0.04 7.03 6.94 1a0iA1 ASN 25 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.70 1a0iA1 ALA 26 H 0.01 0.38 -0.11 -0.55 8.40 8.14 1a0iA1 ALA 26 HA 0.04 0.17 0.93 -0.75 4.34 4.72 1a0iA1 ALA 26 HB3 -0.09 -0.04 0.07 -0.04 1.41 1.32 1a0iA1 GLY 27 H 0.06 0.64 0.24 -0.55 8.43 8.82 1a0iA1 GLY 27 HA2 0.14 0.02 0.36 -0.51 4.01 4.02 1a0iA1 GLY 27 HA3 0.22 0.12 0.77 -0.51 4.01 4.62 1a0iA1 TYR 28 H 0.02 0.22 0.12 -0.55 8.29 8.11 1a0iA1 TYR 28 HA -0.14 0.12 0.49 -0.75 4.56 4.27 1a0iA1 TYR 28 HB2 -0.59 -0.03 0.06 -0.04 3.06 2.46 1a0iA1 TYR 28 HB3 -0.25 0.25 -0.05 -0.04 2.98 2.88 1a0iA1 TYR 28 HD2 -0.09 0.01 -0.33 -0.04 7.15 6.70 1a0iA1 TYR 28 HE2 -0.00 0.02 -0.12 -0.04 6.85 6.71 1a0iA1 LEU 29 H -0.07 0.43 0.31 -0.55 8.37 8.50 1a0iA1 LEU 29 HA -0.24 0.14 0.85 -0.75 4.35 4.35 1a0iA1 LEU 29 HB2 -0.07 -0.10 0.00 -0.04 1.64 1.44 1a0iA1 LEU 29 HB3 -0.06 0.11 -0.02 -0.04 1.64 1.63 1a0iA1 LEU 29 HG -0.09 0.00 -0.41 -0.04 1.64 1.10 1a0iA1 LEU 29 HD13 -0.10 -0.03 -0.17 -0.04 0.93 0.60 1a0iA1 LEU 29 HD23 -0.07 0.02 0.02 -0.04 0.89 0.82 1a0iA1 ILE 30 H -0.15 0.43 0.29 -0.55 8.25 8.28 1a0iA1 ILE 30 HA 0.01 0.14 0.74 -0.75 4.18 4.31 1a0iA1 ILE 30 HB -0.12 -0.05 0.11 -0.04 1.89 1.80 1a0iA1 ILE 30 HG12 -0.12 -0.01 0.01 -0.04 1.49 1.32 1a0iA1 ILE 30 HG13 -0.05 0.00 -0.11 -0.04 1.21 1.01 1a0iA1 ILE 30 HG23 -0.08 0.00 -0.11 -0.04 0.93 0.70 1a0iA1 ILE 30 HD13 0.09 0.00 -0.08 -0.04 0.88 0.85 1a0iA1 ALA 31 H 0.03 0.54 0.34 -0.55 8.40 8.76 1a0iA1 ALA 31 HA -0.05 0.21 0.88 -0.75 4.34 4.62 1a0iA1 ALA 31 HB3 0.04 -0.02 -0.02 -0.04 1.41 1.37 1a0iA1 GLU 32 H -0.12 0.44 0.24 -0.55 8.60 8.61 1a0iA1 GLU 32 HA 0.01 0.39 1.13 -0.75 4.29 5.07 1a0iA1 GLU 32 HB2 -0.21 -0.04 0.05 -0.04 2.09 1.84 1a0iA1 GLU 32 HB3 -0.09 0.03 0.09 -0.04 1.99 1.98 1a0iA1 GLU 32 HG2 -0.08 0.06 -0.41 -0.04 2.34 1.87 1a0iA1 GLU 32 HG3 -0.13 -0.16 -0.27 -0.04 2.34 1.74 1a0iA1 ILE 33 H -0.17 0.28 0.21 -0.55 8.25 8.01 1a0iA1 ILE 33 HA -0.26 0.16 0.62 -0.75 4.18 3.95 1a0iA1 ILE 33 HB -1.03 -0.08 0.09 -0.04 1.89 0.83 1a0iA1 ILE 33 HG12 -0.26 0.06 0.01 -0.04 1.49 1.26 1a0iA1 ILE 33 HG13 -0.04 0.01 0.09 -0.04 1.21 1.23 1a0iA1 ILE 33 HG23 -0.86 0.01 -0.20 -0.04 0.93 -0.16 1a0iA1 ILE 33 HD13 -0.32 -0.00 0.02 -0.04 0.88 0.53 1a0iA1 LYS 34 H -0.24 0.55 0.02 -0.55 8.42 8.20 1a0iA1 LYS 34 HA -0.20 0.08 0.63 -0.75 4.32 4.08 1a0iA1 LYS 34 HB2 -0.11 -0.09 -0.48 -0.04 1.87 1.15 1a0iA1 LYS 34 HB3 -0.10 -0.01 -0.20 -0.04 1.79 1.44 1a0iA1 LYS 34 HG2 -0.07 0.11 -0.27 -0.04 1.46 1.19 1a0iA1 LYS 34 HG3 -0.09 -0.02 -0.14 -0.04 1.46 1.16 1a0iA1 LYS 34 HD2 -0.04 -0.02 -0.19 -0.04 1.69 1.41 1a0iA1 LYS 34 HD3 -0.03 -0.00 -0.22 -0.04 1.68 1.38 1a0iA1 LYS 34 HE2 -0.02 -0.02 -0.11 -0.04 2.99 2.80 1a0iA1 LYS 34 HE3 -0.01 0.00 -0.12 -0.04 2.99 2.83 1a0iA1 TYR 35 H -0.08 0.18 -0.15 -0.55 8.29 7.69 1a0iA1 TYR 35 HA -0.22 0.09 0.41 -0.75 4.56 4.08 1a0iA1 TYR 35 HB2 -0.04 -0.05 -0.09 -0.04 3.06 2.84 1a0iA1 TYR 35 HB3 -0.14 0.03 -0.18 -0.04 2.98 2.65 1a0iA1 TYR 35 HD2 -0.07 0.01 -0.04 -0.04 7.15 7.02 1a0iA1 TYR 35 HE2 -0.06 0.01 0.00 -0.04 6.85 6.76 1a0iA1 ASP 36 H -0.40 0.22 0.06 -0.55 8.40 7.72 1a0iA1 ASP 36 HA -0.08 0.16 0.73 -0.75 4.63 4.69 1a0iA1 ASP 36 HB2 -0.32 0.06 0.04 -0.04 2.71 2.44 1a0iA1 ASP 36 HB3 -0.78 -0.06 0.23 -0.04 2.70 2.05 1a0iA1 GLY 37 H 0.01 0.27 -0.06 -0.55 8.43 8.10 1a0iA1 GLY 37 HA2 0.05 -0.04 0.23 -0.51 4.01 3.74 1a0iA1 GLY 37 HA3 0.02 0.13 0.34 -0.51 4.01 3.99 1a0iA1 VAL 38 H 0.05 0.63 0.23 -0.55 8.24 8.59 1a0iA1 VAL 38 HA 0.06 0.14 0.80 -0.75 4.13 4.38 1a0iA1 VAL 38 HB 0.07 0.02 0.09 -0.04 2.12 2.27 1a0iA1 VAL 38 HG13 0.06 0.04 -0.06 -0.04 0.97 0.97 1a0iA1 VAL 38 HG23 0.06 -0.01 -0.09 -0.04 0.95 0.87 1a0iA1 ARG 39 H 0.07 0.14 0.04 -0.55 8.46 8.17 1a0iA1 ARG 39 HA 0.09 0.17 0.67 -0.75 4.34 4.52 1a0iA1 ARG 39 HB2 0.12 -0.00 0.08 -0.04 1.90 2.06 1a0iA1 ARG 39 HB3 0.09 -0.12 0.11 -0.04 1.80 1.83 1a0iA1 ARG 39 HG2 0.12 0.10 -0.20 -0.04 1.67 1.66 1a0iA1 ARG 39 HG3 0.29 -0.01 -0.05 -0.04 1.67 1.85 1a0iA1 ARG 39 HD2 0.17 -0.00 -0.06 -0.04 3.22 3.28 1a0iA1 ARG 39 HD3 0.14 -0.06 -0.11 -0.04 3.22 3.14 1a0iA1 GLY 40 H -0.00 0.53 0.35 -0.55 8.43 8.76 1a0iA1 GLY 40 HA2 0.03 0.34 0.88 -0.51 4.01 4.75 1a0iA1 GLY 40 HA3 -0.01 -0.04 0.24 -0.51 4.01 3.69 1a0iA1 ASN 41 H -0.05 0.58 -0.13 -0.55 8.53 8.38 1a0iA1 ASN 41 HA -0.09 0.40 0.82 -0.75 4.76 5.13 1a0iA1 ASN 41 HB2 -0.03 -0.02 -0.05 -0.04 2.88 2.73 1a0iA1 ASN 41 HB3 -0.05 -0.02 -0.05 -0.04 2.79 2.62 1a0iA1 ASN 41 HD21 0.09 -0.08 -0.28 -0.04 7.03 6.72 1a0iA1 ASN 41 HD22 -0.00 0.40 -0.20 -0.04 7.74 7.90 1a0iA1 ILE 42 H -0.25 0.47 0.02 -0.55 8.25 7.94 1a0iA1 ILE 42 HA -0.47 0.29 0.84 -0.75 4.18 4.08 1a0iA1 ILE 42 HB -0.38 -0.11 0.17 -0.04 1.89 1.54 1a0iA1 ILE 42 HG12 -1.66 0.01 -0.07 -0.04 1.49 -0.26 1a0iA1 ILE 42 HG13 -0.51 -0.04 -0.18 -0.04 1.21 0.44 1a0iA1 ILE 42 HG23 -0.93 0.01 -0.15 -0.04 0.93 -0.18 1a0iA1 ILE 42 HD13 -0.52 -0.00 -0.12 -0.04 0.88 0.20 1a0iA1 CYS 43 H -0.19 0.49 0.36 -0.55 8.50 8.61 1a0iA1 CYS 43 HA -0.28 0.20 0.91 -0.75 4.58 4.66 1a0iA1 CYS 43 HB2 0.12 -0.05 0.17 -0.04 2.97 3.18 1a0iA1 CYS 43 HB3 -0.04 -0.01 -0.05 -0.04 2.97 2.83 1a0iA1 VAL 44 H -0.63 0.72 0.36 -0.55 8.24 8.14 1a0iA1 VAL 44 HA -0.84 0.41 1.05 -0.75 4.13 4.00 1a0iA1 VAL 44 HB -1.85 -0.09 0.21 -0.04 2.12 0.35 1a0iA1 VAL 44 HG13 -1.02 0.02 -0.12 -0.04 0.97 -0.19 1a0iA1 VAL 44 HG23 -1.76 -0.00 -0.22 -0.04 0.95 -1.07 1a0iA1 ASP 45 H -0.40 0.42 0.24 -0.55 8.40 8.10 1a0iA1 ASP 45 HA -0.19 0.22 0.89 -0.75 4.63 4.80 1a0iA1 ASP 45 HB2 -0.06 -0.05 0.18 -0.04 2.71 2.75 1a0iA1 ASP 45 HB3 -0.07 0.08 0.03 -0.04 2.70 2.70 1a0iA1 ASN 46 H -0.06 0.24 0.19 -0.55 8.53 8.35 1a0iA1 ASN 46 HA -0.04 0.21 0.37 -0.75 4.76 4.54 1a0iA1 ASN 46 HB2 -0.00 0.03 0.13 -0.04 2.88 3.00 1a0iA1 ASN 46 HB3 -0.01 0.15 0.03 -0.04 2.79 2.92 1a0iA1 ASN 46 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.98 1a0iA1 ASN 46 HD22 -0.00 0.02 0.04 -0.04 7.74 7.76 1a0iA1 THR 47 H -0.04 -0.02 -0.40 -0.55 8.28 7.27 1a0iA1 THR 47 HA 0.06 0.16 0.51 -0.75 4.39 4.36 1a0iA1 THR 47 HB 0.01 -0.06 -0.03 -0.04 4.32 4.20 1a0iA1 THR 47 HG23 0.08 0.01 0.00 -0.04 1.22 1.27 1a0iA1 ALA 48 H -0.06 0.36 -0.41 -0.55 8.40 7.74 1a0iA1 ALA 48 HA -0.08 0.15 0.17 -0.75 4.34 3.84 1a0iA1 ALA 48 HB3 -0.05 0.04 0.08 -0.04 1.41 1.44 1a0iA1 ASN 49 H -0.18 -0.05 -0.10 -0.55 8.53 7.65 1a0iA1 ASN 49 HA -0.11 0.36 0.75 -0.75 4.76 5.00 1a0iA1 ASN 49 HB2 -0.21 -0.16 -0.04 -0.04 2.88 2.43 1a0iA1 ASN 49 HB3 -0.51 0.08 -0.17 -0.04 2.79 2.15 1a0iA1 ASN 49 HD21 0.15 0.04 -0.15 -0.04 7.03 7.02 1a0iA1 ASN 49 HD22 0.06 -0.14 -0.30 -0.04 7.74 7.31 1a0iA1 SER 50 H -0.23 0.64 0.31 -0.55 8.46 8.63 1a0iA1 SER 50 HA -0.69 0.43 1.26 -0.75 4.49 4.74 1a0iA1 SER 50 HB2 -0.43 -0.05 0.01 -0.04 3.95 3.45 1a0iA1 SER 50 HB3 -0.75 -0.06 -0.04 -0.04 3.93 3.04 1a0iA1 TYR 51 H -0.27 0.53 0.27 -0.55 8.29 8.27 1a0iA1 TYR 51 HA 0.09 0.10 0.80 -0.75 4.56 4.81 1a0iA1 TYR 51 HB2 -0.11 -0.07 0.20 -0.04 3.06 3.03 1a0iA1 TYR 51 HB3 -0.02 0.03 -0.03 -0.04 2.98 2.92 1a0iA1 TYR 51 HD2 -0.05 -0.01 -0.02 -0.04 7.15 7.03 1a0iA1 TYR 51 HE2 -0.03 -0.03 -0.09 -0.04 6.85 6.66 1a0iA1 TRP 52 H 0.46 0.22 -0.04 -0.55 7.97 8.07 1a0iA1 TRP 52 HA 0.02 0.06 0.66 -0.75 4.62 4.61 1a0iA1 TRP 52 HB2 0.02 0.06 0.08 -0.04 3.23 3.34 1a0iA1 TRP 52 HB3 0.01 -0.00 0.08 -0.04 3.23 3.27 1a0iA1 TRP 52 HD1 -0.01 -0.05 -0.40 -0.04 7.22 6.73 1a0iA1 TRP 52 HE1 0.12 0.09 -0.09 -0.04 10.20 10.28 1a0iA1 TRP 52 HE3 -0.01 -0.01 -0.06 -0.04 7.59 7.46 1a0iA1 TRP 52 HZ2 0.23 0.02 -0.07 -0.04 7.44 7.58 1a0iA1 TRP 52 HZ3 -0.11 -0.02 -0.11 -0.04 7.13 6.86 1a0iA1 TRP 52 HH2 -0.31 0.01 -0.10 -0.04 7.19 6.75 1a0iA1 LEU 53 H -0.01 0.48 0.13 -0.55 8.37 8.42 1a0iA1 LEU 53 HA 0.07 0.18 0.69 -0.75 4.35 4.54 1a0iA1 LEU 53 HB2 -0.02 0.29 0.16 -0.04 1.64 2.03 1a0iA1 LEU 53 HB3 -0.00 -0.12 0.08 -0.04 1.64 1.55 1a0iA1 LEU 53 HG 0.05 -0.05 -0.17 -0.04 1.64 1.43 1a0iA1 LEU 53 HD13 -0.06 -0.01 -0.02 -0.04 0.93 0.80 1a0iA1 LEU 53 HD23 -0.03 0.00 -0.34 -0.04 0.89 0.48 1a0iA1 SER 54 H 0.03 0.20 0.18 -0.55 8.46 8.32 1a0iA1 SER 54 HA 0.04 0.42 0.90 -0.75 4.49 5.10 1a0iA1 SER 54 HB2 0.04 -0.03 0.12 -0.04 3.95 4.04 1a0iA1 SER 54 HB3 0.05 0.14 -0.15 -0.04 3.93 3.93 1a0iA1 ARG 55 H 0.04 0.23 0.15 -0.55 8.46 8.33 1a0iA1 ARG 55 HA 0.04 0.09 0.23 -0.75 4.34 3.96 1a0iA1 ARG 55 HB2 0.07 0.04 0.02 -0.04 1.90 2.00 1a0iA1 ARG 55 HB3 0.06 -0.00 0.14 -0.04 1.80 1.96 1a0iA1 ARG 55 HG2 0.03 0.03 -0.19 -0.04 1.67 1.50 1a0iA1 ARG 55 HG3 0.05 0.03 -0.05 -0.04 1.67 1.66 1a0iA1 ARG 55 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 1a0iA1 ARG 55 HD3 0.03 0.03 -0.03 -0.04 3.22 3.21 1a0iA1 VAL 56 H 0.02 -0.03 -0.47 -0.55 8.24 7.21 1a0iA1 VAL 56 HA 0.00 0.16 0.55 -0.75 4.13 4.09 1a0iA1 VAL 56 HB 0.02 -0.09 0.02 -0.04 2.12 2.02 1a0iA1 VAL 56 HG13 0.00 0.01 0.01 -0.04 0.97 0.96 1a0iA1 VAL 56 HG23 0.01 0.02 -0.12 -0.04 0.95 0.82 1a0iA1 SER 57 H -0.00 0.37 -0.23 -0.55 8.46 8.06 1a0iA1 SER 57 HA -0.02 0.01 0.29 -0.75 4.49 4.02 1a0iA1 SER 57 HB2 -0.03 0.12 -0.08 -0.04 3.95 3.92 1a0iA1 SER 57 HB3 -0.04 0.40 0.26 -0.04 3.93 4.51 1a0iA1 LYS 58 H 0.00 -0.06 -0.26 -0.55 8.42 7.55 1a0iA1 LYS 58 HA -0.01 0.14 0.74 -0.75 4.32 4.44 1a0iA1 LYS 58 HB2 0.01 -0.14 -0.02 -0.04 1.87 1.68 1a0iA1 LYS 58 HB3 0.01 0.10 0.06 -0.04 1.79 1.92 1a0iA1 LYS 58 HG2 -0.01 0.00 0.02 -0.04 1.46 1.44 1a0iA1 LYS 58 HG3 -0.01 0.21 -0.15 -0.04 1.46 1.47 1a0iA1 LYS 58 HD2 0.00 -0.08 -0.02 -0.04 1.69 1.56 1a0iA1 LYS 58 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1a0iA1 LYS 58 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1a0iA1 LYS 58 HE3 -0.01 0.08 0.01 -0.04 2.99 3.03 1a0iA1 THR 59 H 0.01 0.12 0.13 -0.55 8.28 8.00 1a0iA1 THR 59 HA 0.09 0.23 0.69 -0.75 4.39 4.65 1a0iA1 THR 59 HB 0.06 -0.01 0.05 -0.04 4.32 4.37 1a0iA1 THR 59 HG23 0.03 -0.00 0.04 -0.04 1.22 1.25 1a0iA1 ILE 60 H 0.14 0.50 0.17 -0.55 8.25 8.50 1a0iA1 ILE 60 HA 0.07 0.19 0.73 -0.75 4.18 4.41 1a0iA1 ILE 60 HB 0.17 -0.05 0.05 -0.04 1.89 2.01 1a0iA1 ILE 60 HG12 0.09 -0.02 -0.21 -0.04 1.49 1.31 1a0iA1 ILE 60 HG13 0.11 0.00 -0.42 -0.04 1.21 0.86 1a0iA1 ILE 60 HG23 0.10 -0.02 -0.18 -0.04 0.93 0.80 1a0iA1 ILE 60 HD13 0.16 0.00 -0.21 -0.04 0.88 0.79 1a0iA1 PRO 61 HA 0.04 -0.06 0.31 -0.51 4.44 4.22 1a0iA1 PRO 61 HB2 0.04 0.15 -0.13 -0.04 2.28 2.30 1a0iA1 PRO 61 HB3 -0.02 -0.03 -0.08 -0.04 2.02 1.85 1a0iA1 PRO 61 HG2 -0.03 0.15 0.07 -0.04 2.03 2.18 1a0iA1 PRO 61 HG3 -0.02 -0.05 0.04 -0.04 2.03 1.95 1a0iA1 PRO 61 HD2 0.04 0.15 0.23 -0.04 3.68 4.05 1a0iA1 PRO 61 HD3 0.03 0.33 0.28 -0.04 3.65 4.24 1a0iA1 ALA 62 H 0.13 0.66 0.09 -0.55 8.40 8.73 1a0iA1 ALA 62 HA 0.12 0.16 0.21 -0.75 4.34 4.07 1a0iA1 ALA 62 HB3 0.25 0.03 0.09 -0.04 1.41 1.73 1a0iA1 LEU 63 H 0.07 0.41 -0.55 -0.55 8.37 7.76 1a0iA1 LEU 63 HA -0.20 0.11 0.74 -0.75 4.35 4.24 1a0iA1 LEU 63 HB2 0.06 0.05 0.01 -0.04 1.64 1.72 1a0iA1 LEU 63 HB3 -0.14 -0.07 0.10 -0.04 1.64 1.49 1a0iA1 LEU 63 HG -0.63 -0.02 -0.04 -0.04 1.64 0.91 1a0iA1 LEU 63 HD13 -0.12 0.01 -0.24 -0.04 0.93 0.53 1a0iA1 LEU 63 HD23 0.17 -0.01 -0.12 -0.04 0.89 0.89 1a0iA1 GLU 64 H 0.07 0.68 0.12 -0.55 8.60 8.92 1a0iA1 GLU 64 HA 0.08 -0.05 0.32 -0.75 4.29 3.88 1a0iA1 GLU 64 HB2 0.06 0.30 0.19 -0.04 2.09 2.61 1a0iA1 GLU 64 HB3 0.07 -0.02 -0.02 -0.04 1.99 1.98 1a0iA1 GLU 64 HG2 0.06 -0.04 0.01 -0.04 2.34 2.34 1a0iA1 GLU 64 HG3 0.08 -0.07 -0.04 -0.04 2.34 2.26 1a0iA1 HIS 65 H 0.17 0.17 -0.50 -0.55 8.41 7.70 1a0iA1 HIS 65 HA -0.01 0.08 0.40 -0.75 4.63 4.34 1a0iA1 HIS 65 HB2 -0.05 -0.02 0.12 -0.04 3.26 3.27 1a0iA1 HIS 65 HB3 -0.05 0.01 0.02 -0.04 3.20 3.13 1a0iA1 HIS 65 HD2 -0.08 -0.06 -0.04 -0.04 6.97 6.75 1a0iA1 HIS 65 HE1 -0.22 0.19 0.15 -0.04 7.75 7.82 1a0iA1 LEU 66 H -0.29 0.54 -0.42 -0.55 8.37 7.65 1a0iA1 LEU 66 HA -0.24 0.16 0.85 -0.75 4.35 4.36 1a0iA1 LEU 66 HB2 -1.38 0.03 0.05 -0.04 1.64 0.31 1a0iA1 LEU 66 HB3 -0.70 -0.06 0.13 -0.04 1.64 0.96 1a0iA1 LEU 66 HG -1.08 0.01 -0.04 -0.04 1.64 0.48 1a0iA1 LEU 66 HD13 -1.36 -0.02 -0.02 -0.04 0.93 -0.51 1a0iA1 LEU 66 HD23 -0.75 0.03 -0.14 -0.04 0.89 -0.01 1a0iA1 ASN 67 H 0.01 0.26 -0.13 -0.55 8.53 8.12 1a0iA1 ASN 67 HA 0.17 0.17 0.63 -0.75 4.76 4.97 1a0iA1 ASN 67 HB2 0.13 0.10 0.08 -0.04 2.88 3.15 1a0iA1 ASN 67 HB3 0.19 -0.07 0.21 -0.04 2.79 3.08 1a0iA1 ASN 67 HD21 0.21 -0.05 0.04 -0.04 7.03 7.18 1a0iA1 ASN 67 HD22 0.18 0.03 0.09 -0.04 7.74 7.99 1a0iA1 GLY 68 H -0.05 0.31 0.30 -0.55 8.43 8.45 1a0iA1 GLY 68 HA2 0.06 -0.04 0.37 -0.51 4.01 3.89 1a0iA1 GLY 68 HA3 0.11 0.18 0.90 -0.51 4.01 4.69 1a0iA1 PHE 69 H 0.25 0.09 0.15 -0.55 8.34 8.28 1a0iA1 PHE 69 HA 0.07 0.29 0.72 -0.75 4.62 4.96 1a0iA1 PHE 69 HB2 0.03 -0.02 0.02 -0.04 3.15 3.14 1a0iA1 PHE 69 HB3 0.05 -0.03 0.13 -0.04 3.06 3.16 1a0iA1 PHE 69 HD2 0.04 0.06 -0.15 -0.04 7.28 7.19 1a0iA1 PHE 69 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.32 1a0iA1 PHE 69 HZ 0.03 -0.03 -0.03 -0.04 7.32 7.25 1a0iA1 ASP 70 H -0.43 0.67 0.29 -0.55 8.40 8.39 1a0iA1 ASP 70 HA -0.07 0.14 0.77 -0.75 4.63 4.71 1a0iA1 ASP 70 HB2 0.17 0.19 -0.20 -0.04 2.71 2.83 1a0iA1 ASP 70 HB3 0.16 -0.08 0.06 -0.04 2.70 2.80 1a0iA1 VAL 71 H -0.14 0.23 0.15 -0.55 8.24 7.92 1a0iA1 VAL 71 HA -0.31 0.11 0.37 -0.75 4.13 3.55 1a0iA1 VAL 71 HB -0.06 0.04 -0.09 -0.04 2.12 1.97 1a0iA1 VAL 71 HG13 0.07 0.00 0.08 -0.04 0.97 1.09 1a0iA1 VAL 71 HG23 0.06 0.02 0.10 -0.04 0.95 1.09 1a0iA1 ARG 72 H -0.20 0.13 -0.23 -0.55 8.46 7.61 1a0iA1 ARG 72 HA -0.29 0.03 0.29 -0.75 4.34 3.62 1a0iA1 ARG 72 HB2 -0.76 0.02 0.02 -0.04 1.90 1.14 1a0iA1 ARG 72 HB3 -0.86 0.07 0.05 -0.04 1.80 1.02 1a0iA1 ARG 72 HG2 -0.24 0.02 0.06 -0.04 1.67 1.47 1a0iA1 ARG 72 HG3 -0.23 -0.14 0.06 -0.04 1.67 1.31 1a0iA1 ARG 72 HD2 -0.65 0.43 0.14 -0.04 3.22 3.10 1a0iA1 ARG 72 HD3 -0.25 -0.03 0.08 -0.04 3.22 2.98 1a0iA1 TRP 73 H -0.01 0.44 -0.39 -0.55 7.97 7.46 1a0iA1 TRP 73 HA 0.08 0.09 0.48 -0.75 4.62 4.52 1a0iA1 TRP 73 HB2 -0.14 0.25 0.11 -0.04 3.23 3.40 1a0iA1 TRP 73 HB3 -0.11 -0.03 -0.07 -0.04 3.23 2.98 1a0iA1 TRP 73 HD1 -0.07 0.10 -0.03 -0.04 7.22 7.18 1a0iA1 TRP 73 HE1 -0.06 0.10 -0.08 -0.04 10.20 10.12 1a0iA1 TRP 73 HE3 0.12 -0.03 -0.04 -0.04 7.59 7.61 1a0iA1 TRP 73 HZ2 -0.19 0.03 -0.09 -0.04 7.44 7.15 1a0iA1 TRP 73 HZ3 0.16 -0.01 -0.10 -0.04 7.13 7.14 1a0iA1 TRP 73 HH2 -0.26 -0.01 -0.09 -0.04 7.19 6.79 1a0iA1 LYS 74 H -0.03 0.33 -0.05 -0.55 8.42 8.12 1a0iA1 LYS 74 HA 0.02 0.07 0.35 -0.75 4.32 4.00 1a0iA1 LYS 74 HB2 -0.01 -0.01 0.15 -0.04 1.87 1.95 1a0iA1 LYS 74 HB3 -0.03 0.10 0.20 -0.04 1.79 2.01 1a0iA1 LYS 74 HG2 0.05 -0.03 -0.01 -0.04 1.46 1.42 1a0iA1 LYS 74 HG3 0.00 -0.02 -0.16 -0.04 1.46 1.25 1a0iA1 LYS 74 HD2 0.03 0.00 0.04 -0.04 1.69 1.72 1a0iA1 LYS 74 HD3 0.07 0.02 -0.04 -0.04 1.68 1.69 1a0iA1 LYS 74 HE2 0.05 -0.03 -0.01 -0.04 2.99 2.95 1a0iA1 LYS 74 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.93 1a0iA1 ARG 75 H -0.15 0.37 -0.07 -0.55 8.46 8.06 1a0iA1 ARG 75 HA -0.11 0.03 0.40 -0.75 4.34 3.90 1a0iA1 ARG 75 HB2 -0.45 0.09 0.08 -0.04 1.90 1.58 1a0iA1 ARG 75 HB3 -0.17 -0.01 0.03 -0.04 1.80 1.61 1a0iA1 ARG 75 HG2 -0.06 -0.01 0.00 -0.04 1.67 1.56 1a0iA1 ARG 75 HG3 -0.11 0.12 0.02 -0.04 1.67 1.66 1a0iA1 ARG 75 HD2 -0.05 -0.05 -0.07 -0.04 3.22 3.01 1a0iA1 ARG 75 HD3 -0.08 0.02 -0.04 -0.04 3.22 3.08 1a0iA1 LEU 76 H -0.43 0.43 -0.28 -0.55 8.37 7.55 1a0iA1 LEU 76 HA -0.50 -0.03 0.35 -0.75 4.35 3.41 1a0iA1 LEU 76 HB2 -0.40 0.11 0.11 -0.04 1.64 1.42 1a0iA1 LEU 76 HB3 0.18 0.09 0.08 -0.04 1.64 1.95 1a0iA1 LEU 76 HG 0.14 -0.06 -0.05 -0.04 1.64 1.63 1a0iA1 LEU 76 HD13 0.25 -0.01 -0.18 -0.04 0.93 0.95 1a0iA1 LEU 76 HD23 0.31 -0.00 -0.26 -0.04 0.89 0.89 1a0iA1 LEU 77 H 0.05 0.53 -0.14 -0.55 8.37 8.26 1a0iA1 LEU 77 HA 0.11 0.00 0.51 -0.75 4.35 4.22 1a0iA1 LEU 77 HB2 0.05 0.09 0.19 -0.04 1.64 1.93 1a0iA1 LEU 77 HB3 0.04 -0.02 -0.00 -0.04 1.64 1.62 1a0iA1 LEU 77 HG 0.10 0.03 0.03 -0.04 1.64 1.76 1a0iA1 LEU 77 HD13 0.27 0.00 -0.05 -0.04 0.93 1.10 1a0iA1 LEU 77 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 1a0iA1 ASN 78 H -0.04 0.40 -0.20 -0.55 8.53 8.15 1a0iA1 ASN 78 HA -0.02 0.01 0.37 -0.75 4.76 4.36 1a0iA1 ASN 78 HB2 -0.04 0.08 0.19 -0.04 2.88 3.07 1a0iA1 ASN 78 HB3 -0.02 -0.10 0.02 -0.04 2.79 2.65 1a0iA1 ASN 78 HD21 0.00 -0.06 -0.03 -0.04 7.03 6.90 1a0iA1 ASN 78 HD22 -0.01 -0.06 -0.03 -0.04 7.74 7.60 1a0iA1 ASP 79 H -0.04 0.40 -0.12 -0.55 8.40 8.09 1a0iA1 ASP 79 HA -0.01 -0.12 0.34 -0.75 4.63 4.09 1a0iA1 ASP 79 HB2 0.05 0.10 0.14 -0.04 2.71 2.96 1a0iA1 ASP 79 HB3 -0.01 0.14 0.02 -0.04 2.70 2.81 1a0iA1 ASP 80 H -0.05 0.06 0.17 -0.55 8.40 8.04 1a0iA1 ASP 80 HA -0.11 0.16 0.45 -0.75 4.63 4.38 1a0iA1 ASP 80 HB2 -0.06 -0.09 0.15 -0.04 2.71 2.67 1a0iA1 ASP 80 HB3 -0.08 0.02 -0.01 -0.04 2.70 2.59 1a0iA1 ARG 81 H -0.13 -0.00 -0.24 -0.55 8.46 7.53 1a0iA1 ARG 81 HA -0.38 0.04 0.26 -0.75 4.34 3.51 1a0iA1 ARG 81 HB2 -0.09 0.01 -0.10 -0.04 1.90 1.68 1a0iA1 ARG 81 HB3 -0.09 0.06 0.08 -0.04 1.80 1.81 1a0iA1 ARG 81 HG2 -0.04 0.01 0.00 -0.04 1.67 1.61 1a0iA1 ARG 81 HG3 -0.06 -0.09 0.02 -0.04 1.67 1.50 1a0iA1 ARG 81 HD2 -0.03 0.05 -0.02 -0.04 3.22 3.18 1a0iA1 ARG 81 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1a0iA1 CYS 82 H -0.28 0.66 -0.61 -0.55 8.50 7.72 1a0iA1 CYS 82 HA -0.25 0.01 0.83 -0.75 4.58 4.41 1a0iA1 CYS 82 HB2 -0.04 0.04 0.05 -0.04 2.97 2.98 1a0iA1 CYS 82 HB3 -0.08 0.38 0.06 -0.04 2.97 3.29 1a0iA1 PHE 83 H -0.27 0.13 0.05 -0.55 8.34 7.70 1a0iA1 PHE 83 HA -0.21 0.23 0.69 -0.75 4.62 4.58 1a0iA1 PHE 83 HB2 -0.79 -0.02 0.02 -0.04 3.15 2.31 1a0iA1 PHE 83 HB3 -0.50 -0.04 0.08 -0.04 3.06 2.56 1a0iA1 PHE 83 HD2 -0.17 -0.02 -0.02 -0.04 7.28 7.03 1a0iA1 PHE 83 HE2 -0.06 -0.01 -0.05 -0.04 7.38 7.22 1a0iA1 PHE 83 HZ -0.04 -0.05 -0.06 -0.04 7.32 7.13 1a0iA1 TYR 84 H -0.00 0.16 -0.22 -0.55 8.29 7.68 1a0iA1 TYR 84 HA 0.10 0.14 0.86 -0.75 4.56 4.90 1a0iA1 TYR 84 HB2 0.33 0.02 0.04 -0.04 3.06 3.40 1a0iA1 TYR 84 HB3 0.21 0.10 -0.06 -0.04 2.98 3.18 1a0iA1 TYR 84 HD2 -0.08 -0.01 -0.05 -0.04 7.15 6.97 1a0iA1 TYR 84 HE2 -0.07 0.05 -0.11 -0.04 6.85 6.67 1a0iA1 LYS 85 H 0.06 0.28 -0.09 -0.55 8.42 8.12 1a0iA1 LYS 85 HA 0.07 0.22 0.49 -0.75 4.32 4.35 1a0iA1 LYS 85 HB2 0.02 -0.08 0.04 -0.04 1.87 1.81 1a0iA1 LYS 85 HB3 0.02 0.02 0.03 -0.04 1.79 1.82 1a0iA1 LYS 85 HG2 -0.01 -0.02 -0.09 -0.04 1.46 1.29 1a0iA1 LYS 85 HG3 -0.01 -0.04 -0.00 -0.04 1.46 1.37 1a0iA1 LYS 85 HD2 -0.01 0.05 -0.01 -0.04 1.69 1.68 1a0iA1 LYS 85 HD3 -0.02 -0.14 -0.26 -0.04 1.68 1.23 1a0iA1 LYS 85 HE2 -0.11 0.13 0.09 -0.04 2.99 3.05 1a0iA1 LYS 85 HE3 -0.05 -0.22 0.02 -0.04 2.99 2.70 1a0iA1 ASP 86 H 0.10 0.05 -0.05 -0.55 8.40 7.94 1a0iA1 ASP 86 HA 0.03 0.09 0.42 -0.75 4.63 4.41 1a0iA1 ASP 86 HB2 0.06 -0.05 0.15 -0.04 2.71 2.83 1a0iA1 ASP 86 HB3 0.03 0.02 0.13 -0.04 2.70 2.84 1a0iA1 GLY 87 H 0.13 0.25 -0.79 -0.55 8.43 7.48 1a0iA1 GLY 87 HA2 -0.21 0.13 0.25 -0.51 4.01 3.67 1a0iA1 GLY 87 HA3 -0.15 0.04 0.82 -0.51 4.01 4.21 1a0iA1 PHE 88 H -0.83 0.52 0.38 -0.55 8.34 7.85 1a0iA1 PHE 88 HA -0.20 0.04 1.08 -0.75 4.62 4.79 1a0iA1 PHE 88 HB2 -0.46 0.03 0.02 -0.04 3.15 2.70 1a0iA1 PHE 88 HB3 -0.44 -0.03 -0.08 -0.04 3.06 2.46 1a0iA1 PHE 88 HD2 -0.11 0.02 -0.24 -0.04 7.28 6.90 1a0iA1 PHE 88 HE2 -0.09 0.04 -0.09 -0.04 7.38 7.21 1a0iA1 PHE 88 HZ 0.22 0.02 -0.08 -0.04 7.32 7.43 1a0iA1 MET 89 H -0.11 0.49 0.25 -0.55 8.47 8.55 1a0iA1 MET 89 HA -0.18 0.40 1.01 -0.75 4.52 5.00 1a0iA1 MET 89 HB2 -0.13 -0.02 -0.12 -0.04 2.15 1.83 1a0iA1 MET 89 HB3 -0.15 -0.06 0.01 -0.04 2.03 1.79 1a0iA1 MET 89 HG2 -0.12 0.04 -0.62 -0.04 2.63 1.89 1a0iA1 MET 89 HG3 -0.14 -0.01 -0.44 -0.04 2.56 1.93 1a0iA1 MET 89 HE3 -0.07 0.01 -0.22 -0.04 2.10 1.78 1a0iA1 LEU 90 H -0.12 0.61 0.21 -0.55 8.37 8.52 1a0iA1 LEU 90 HA -0.10 0.15 0.85 -0.75 4.35 4.50 1a0iA1 LEU 90 HB2 -0.12 -0.11 0.08 -0.04 1.64 1.45 1a0iA1 LEU 90 HB3 -0.04 0.03 0.01 -0.04 1.64 1.60 1a0iA1 LEU 90 HG 0.08 0.06 -0.01 -0.04 1.64 1.73 1a0iA1 LEU 90 HD13 0.07 -0.00 -0.07 -0.04 0.93 0.89 1a0iA1 LEU 90 HD23 -0.13 0.00 -0.07 -0.04 0.89 0.65 1a0iA1 ASP 91 H -0.11 0.62 0.22 -0.55 8.40 8.58 1a0iA1 ASP 91 HA -0.09 0.33 0.92 -0.75 4.63 5.04 1a0iA1 ASP 91 HB2 -0.02 0.04 -0.16 -0.04 2.71 2.53 1a0iA1 ASP 91 HB3 0.04 -0.14 0.09 -0.04 2.70 2.65 1a0iA1 GLY 92 H -0.23 0.49 0.28 -0.55 8.43 8.43 1a0iA1 GLY 92 HA2 -1.56 0.02 0.60 -0.51 4.01 2.57 1a0iA1 GLY 92 HA3 -0.41 0.06 0.25 -0.51 4.01 3.41 1a0iA1 GLU 93 H -0.16 0.56 0.25 -0.55 8.60 8.70 1a0iA1 GLU 93 HA 0.03 0.15 0.90 -0.75 4.29 4.62 1a0iA1 GLU 93 HB2 -0.14 0.02 0.08 -0.04 2.09 2.00 1a0iA1 GLU 93 HB3 -0.02 0.01 -0.25 -0.04 1.99 1.69 1a0iA1 GLU 93 HG2 0.42 -0.05 -0.23 -0.04 2.34 2.44 1a0iA1 GLU 93 HG3 0.31 -0.02 -0.12 -0.04 2.34 2.47 1a0iA1 LEU 94 H 0.03 0.79 0.30 -0.55 8.37 8.94 1a0iA1 LEU 94 HA 0.02 0.16 0.76 -0.75 4.35 4.54 1a0iA1 LEU 94 HB2 0.08 -0.04 0.19 -0.04 1.64 1.83 1a0iA1 LEU 94 HB3 0.11 0.03 -0.02 -0.04 1.64 1.72 1a0iA1 LEU 94 HG 0.05 -0.05 -0.01 -0.04 1.64 1.59 1a0iA1 LEU 94 HD13 0.18 -0.01 -0.15 -0.04 0.93 0.92 1a0iA1 LEU 94 HD23 0.17 -0.01 -0.15 -0.04 0.89 0.87 1a0iA1 MET 95 H 0.01 0.86 0.40 -0.55 8.47 9.19 1a0iA1 MET 95 HA 0.05 0.01 0.83 -0.75 4.52 4.66 1a0iA1 MET 95 HB2 0.03 0.03 -0.05 -0.04 2.15 2.12 1a0iA1 MET 95 HB3 0.06 0.02 0.03 -0.04 2.03 2.09 1a0iA1 MET 95 HG2 -0.15 0.07 -0.26 -0.04 2.63 2.24 1a0iA1 MET 95 HG3 -0.27 0.00 -0.17 -0.04 2.56 2.08 1a0iA1 MET 95 HE3 -0.05 0.00 -0.08 -0.04 2.10 1.93 1a0iA1 VAL 96 H 0.10 0.04 0.16 -0.55 8.24 7.99 1a0iA1 VAL 96 HA 0.10 0.38 0.96 -0.75 4.13 4.81 1a0iA1 VAL 96 HB 0.07 -0.17 0.07 -0.04 2.12 2.05 1a0iA1 VAL 96 HG13 0.05 0.06 0.01 -0.04 0.97 1.05 1a0iA1 VAL 96 HG23 0.09 -0.00 -0.14 -0.04 0.95 0.85 1a0iA1 LYS 97 H 0.12 0.60 0.31 -0.55 8.42 8.90 1a0iA1 LYS 97 HA 0.10 0.08 0.75 -0.75 4.32 4.50 1a0iA1 LYS 97 HB2 0.14 0.05 0.19 -0.04 1.87 2.20 1a0iA1 LYS 97 HB3 0.09 -0.04 0.07 -0.04 1.79 1.87 1a0iA1 LYS 97 HG2 0.14 -0.07 -0.09 -0.04 1.46 1.40 1a0iA1 LYS 97 HG3 0.11 0.15 -0.20 -0.04 1.46 1.47 1a0iA1 LYS 97 HD2 0.03 -0.05 -0.03 -0.04 1.69 1.59 1a0iA1 LYS 97 HD3 -0.03 -0.05 -0.10 -0.04 1.68 1.45 1a0iA1 LYS 97 HE2 -0.04 0.11 -0.63 -0.04 2.99 2.38 1a0iA1 LYS 97 HE3 0.03 0.07 -0.20 -0.04 2.99 2.84 1a0iA1 GLY 98 H 0.06 0.20 0.09 -0.55 8.43 8.23 1a0iA1 GLY 98 HA2 0.03 -0.00 0.38 -0.51 4.01 3.90 1a0iA1 GLY 98 HA3 0.01 0.15 0.71 -0.51 4.01 4.36 1a0iA1 VAL 99 H -0.00 0.22 -0.36 -0.55 8.24 7.55 1a0iA1 VAL 99 HA -0.02 0.09 0.50 -0.75 4.13 3.95 1a0iA1 VAL 99 HB -0.01 -0.12 0.13 -0.04 2.12 2.07 1a0iA1 VAL 99 HG13 -0.04 0.04 -0.03 -0.04 0.97 0.90 1a0iA1 VAL 99 HG23 0.03 0.03 -0.22 -0.04 0.95 0.75 1a0iA1 ASP 100 H -0.04 0.06 0.16 -0.55 8.40 8.04 1a0iA1 ASP 100 HA -0.18 0.22 0.69 -0.75 4.63 4.60 1a0iA1 ASP 100 HB2 -0.26 0.06 0.18 -0.04 2.71 2.65 1a0iA1 ASP 100 HB3 -0.15 0.06 0.11 -0.04 2.70 2.69 1a0iA1 PHE 101 H -0.66 0.23 0.22 -0.55 8.34 7.57 1a0iA1 PHE 101 HA 0.03 0.03 0.55 -0.75 4.62 4.49 1a0iA1 PHE 101 HB2 0.03 0.02 -0.07 -0.04 3.15 3.09 1a0iA1 PHE 101 HB3 0.05 0.14 0.11 -0.04 3.06 3.31 1a0iA1 PHE 101 HD2 0.05 -0.01 0.10 -0.04 7.28 7.37 1a0iA1 PHE 101 HE2 0.07 0.08 0.11 -0.04 7.38 7.61 1a0iA1 PHE 101 HZ 0.12 0.08 0.08 -0.04 7.32 7.57 1a0iA1 ASN 102 H 0.16 0.03 0.12 -0.55 8.53 8.29 1a0iA1 ASN 102 HA 0.07 -0.02 0.24 -0.75 4.76 4.30 1a0iA1 ASN 102 HB2 0.08 0.29 0.16 -0.04 2.88 3.38 1a0iA1 ASN 102 HB3 0.04 0.03 0.11 -0.04 2.79 2.93 1a0iA1 ASN 102 HD21 0.07 0.05 -0.05 -0.04 7.03 7.06 1a0iA1 ASN 102 HD22 0.13 -0.07 -0.19 -0.04 7.74 7.56 1a0iA1 THR 103 H 0.04 0.39 -0.57 -0.55 8.28 7.59 1a0iA1 THR 103 HA -0.00 0.22 0.84 -0.75 4.39 4.70 1a0iA1 THR 103 HB -0.00 -0.01 0.16 -0.04 4.32 4.43 1a0iA1 THR 103 HG23 -0.03 0.02 -0.01 -0.04 1.22 1.16 1a0iA1 GLY 104 H 0.06 0.62 0.15 -0.55 8.43 8.71 1a0iA1 GLY 104 HA2 0.05 0.09 0.25 -0.51 4.01 3.90 1a0iA1 GLY 104 HA3 0.08 0.05 0.34 -0.51 4.01 3.98 1a0iA1 SER 105 H 0.08 -0.11 -0.27 -0.55 8.46 7.61 1a0iA1 SER 105 HA 0.06 0.08 0.16 -0.75 4.49 4.04 1a0iA1 SER 105 HB2 0.05 0.12 -0.14 -0.04 3.95 3.94 1a0iA1 SER 105 HB3 0.06 0.11 -0.09 -0.04 3.93 3.96 1a0iA1 GLY 106 H 0.02 0.20 -0.48 -0.55 8.43 7.62 1a0iA1 GLY 106 HA2 -0.00 0.04 0.44 -0.51 4.01 3.98 1a0iA1 GLY 106 HA3 -0.01 0.10 0.29 -0.51 4.01 3.88 1a0iA1 LEU 107 H -0.01 0.64 -0.12 -0.55 8.37 8.33 1a0iA1 LEU 107 HA -0.17 0.01 0.20 -0.75 4.35 3.64 1a0iA1 LEU 107 HB2 0.04 0.16 0.14 -0.04 1.64 1.95 1a0iA1 LEU 107 HB3 0.14 -0.03 -0.04 -0.04 1.64 1.67 1a0iA1 LEU 107 HG -0.05 0.02 -0.01 -0.04 1.64 1.56 1a0iA1 LEU 107 HD13 -0.05 -0.04 -0.19 -0.04 0.93 0.61 1a0iA1 LEU 107 HD23 0.01 -0.03 -0.07 -0.04 0.89 0.76 1a0iA1 LEU 108 H 0.07 0.39 -0.27 -0.55 8.37 8.02 1a0iA1 LEU 108 HA 0.15 -0.03 0.29 -0.75 4.35 4.02 1a0iA1 LEU 108 HB2 0.07 0.11 0.04 -0.04 1.64 1.82 1a0iA1 LEU 108 HB3 0.09 -0.07 -0.04 -0.04 1.64 1.58 1a0iA1 LEU 108 HG 0.09 0.36 -0.06 -0.04 1.64 1.98 1a0iA1 LEU 108 HD13 0.08 -0.05 -0.21 -0.04 0.93 0.71 1a0iA1 LEU 108 HD23 0.11 -0.01 -0.20 -0.04 0.89 0.75 1a0iA1 ARG 109 H 0.03 0.44 -0.17 -0.55 8.46 8.21 1a0iA1 ARG 109 HA 0.03 0.04 0.71 -0.75 4.34 4.37 1a0iA1 ARG 109 HB2 0.00 0.09 0.13 -0.04 1.90 2.07 1a0iA1 ARG 109 HB3 -0.01 -0.06 0.12 -0.04 1.80 1.81 1a0iA1 ARG 109 HG2 0.02 -0.04 -0.00 -0.04 1.67 1.62 1a0iA1 ARG 109 HG3 0.03 0.07 0.01 -0.04 1.67 1.74 1a0iA1 ARG 109 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1a0iA1 ARG 109 HD3 0.02 -0.06 -0.01 -0.04 3.22 3.13 1a0iA1 THR 110 H -0.00 0.35 -0.26 -0.55 8.28 7.81 1a0iA1 THR 110 HA -0.08 -0.00 0.42 -0.75 4.39 3.97 1a0iA1 THR 110 HB -0.24 -0.06 -0.11 -0.04 4.32 3.87 1a0iA1 THR 110 HG23 -0.14 -0.01 -0.13 -0.04 1.22 0.90 1a0iA1 LYS 111 H -0.21 0.33 0.08 -0.55 8.42 8.07 1a0iA1 LYS 111 HA 0.03 0.02 0.46 -0.75 4.32 4.08 1a0iA1 LYS 111 HB2 -0.33 -0.06 0.13 -0.04 1.87 1.57 1a0iA1 LYS 111 HB3 -0.13 0.07 0.09 -0.04 1.79 1.78 1a0iA1 LYS 111 HG2 -0.27 0.01 0.04 -0.04 1.46 1.20 1a0iA1 LYS 111 HG3 -0.36 0.04 0.15 -0.04 1.46 1.25 1a0iA1 LYS 111 HD2 -1.65 -0.01 0.01 -0.04 1.69 -0.00 1a0iA1 LYS 111 HD3 -0.76 -0.02 0.01 -0.04 1.68 0.87 1a0iA1 LYS 111 HE2 -0.72 -0.03 0.03 -0.04 2.99 2.23 1a0iA1 LYS 111 HE3 -0.35 -0.00 0.03 -0.04 2.99 2.62 1a0iA1 TRP 112 H 0.27 -0.07 0.01 -0.55 7.97 7.63 1a0iA1 TRP 112 HA 0.06 0.11 0.24 -0.75 4.62 4.27 1a0iA1 TRP 112 HB2 -0.00 0.09 0.23 -0.04 3.23 3.51 1a0iA1 TRP 112 HB3 0.01 -0.09 0.14 -0.04 3.23 3.24 1a0iA1 TRP 112 HD1 0.00 -0.01 0.07 -0.04 7.22 7.24 1a0iA1 TRP 112 HE1 0.01 -0.01 0.02 -0.04 10.20 10.18 1a0iA1 TRP 112 HE3 0.04 -0.01 -0.48 -0.04 7.59 7.11 1a0iA1 TRP 112 HZ2 0.02 0.01 -0.02 -0.04 7.44 7.41 1a0iA1 TRP 112 HZ3 0.03 0.02 -0.14 -0.04 7.13 7.00 1a0iA1 TRP 112 HH2 0.02 0.01 -0.05 -0.04 7.19 7.14 1a0iA1 THR 113 H 0.24 0.03 0.12 -0.55 8.28 8.13 1a0iA1 THR 113 HA 0.21 0.06 0.29 -0.75 4.39 4.18 1a0iA1 THR 113 HB 0.10 -0.02 0.05 -0.04 4.32 4.41 1a0iA1 THR 113 HG23 0.11 -0.00 -0.01 -0.04 1.22 1.27 1a0iA1 ASP 114 H 0.03 0.11 -0.17 -0.55 8.40 7.82 1a0iA1 ASP 114 HA -0.03 0.01 0.15 -0.75 4.63 4.01 1a0iA1 ASP 114 HB2 -0.16 0.24 0.49 -0.04 2.71 3.23 1a0iA1 ASP 114 HB3 -0.15 -0.03 0.10 -0.04 2.70 2.59 1a0iA1 THR 115 H 0.00 0.19 0.11 -0.55 8.28 8.04 1a0iA1 THR 115 HA 0.19 -0.12 0.64 -0.75 4.39 4.35 1a0iA1 THR 115 HB -0.01 0.06 0.21 -0.04 4.32 4.54 1a0iA1 THR 115 HG23 -0.05 0.03 -0.07 -0.04 1.22 1.09 1a0iA1 LYS 116 H 0.33 0.30 0.26 -0.55 8.42 8.76 1a0iA1 LYS 116 HA 0.03 0.15 0.62 -0.75 4.32 4.37 1a0iA1 LYS 116 HB2 0.14 0.06 0.10 -0.04 1.87 2.12 1a0iA1 LYS 116 HB3 0.05 -0.04 0.24 -0.04 1.79 2.00 1a0iA1 LYS 116 HG2 -0.28 -0.03 0.04 -0.04 1.46 1.15 1a0iA1 LYS 116 HG3 -0.36 0.06 0.08 -0.04 1.46 1.20 1a0iA1 LYS 116 HD2 -0.05 0.05 -0.39 -0.04 1.69 1.25 1a0iA1 LYS 116 HD3 -0.06 -0.02 -0.13 -0.04 1.68 1.43 1a0iA1 LYS 116 HE2 -0.06 0.01 -0.07 -0.04 2.99 2.83 1a0iA1 LYS 116 HE3 -0.07 -0.08 -0.06 -0.04 2.99 2.73 1a0iA1 ASN 117 H 0.07 0.10 -0.16 -0.55 8.53 8.00 1a0iA1 ASN 117 HA -0.10 0.24 0.38 -0.75 4.76 4.52 1a0iA1 ASN 117 HB2 0.05 -0.21 0.04 -0.04 2.88 2.72 1a0iA1 ASN 117 HB3 -0.05 0.41 -0.15 -0.04 2.79 2.95 1a0iA1 ASN 117 HD21 0.10 -0.07 0.01 -0.04 7.03 7.03 1a0iA1 ASN 117 HD22 0.28 -0.14 -0.07 -0.04 7.74 7.76 1a0iA1 GLN 118 H -0.15 0.43 0.24 -0.55 8.47 8.45 1a0iA1 GLN 118 HA 0.13 -0.00 0.46 -0.75 4.36 4.19 1a0iA1 GLN 118 HB2 -0.05 0.08 -0.08 -0.04 2.15 2.06 1a0iA1 GLN 118 HB3 -0.16 0.03 0.08 -0.04 2.02 1.94 1a0iA1 GLN 118 HG2 0.01 0.05 -0.04 -0.04 2.40 2.37 1a0iA1 GLN 118 HG3 0.10 -0.07 -0.01 -0.04 2.39 2.37 1a0iA1 GLN 118 HE21 -0.07 -0.08 0.09 -0.04 6.97 6.86 1a0iA1 GLN 118 HE22 0.45 0.00 0.06 -0.04 7.69 8.17 1a0iA1 GLU 119 H 0.09 0.04 0.04 -0.55 8.60 8.22 1a0iA1 GLU 119 HA 0.22 -0.05 0.18 -0.75 4.29 3.89 1a0iA1 GLU 119 HB2 0.04 0.00 0.01 -0.04 2.09 2.10 1a0iA1 GLU 119 HB3 0.03 0.07 0.29 -0.04 1.99 2.33 1a0iA1 GLU 119 HG2 0.17 -0.04 -0.10 -0.04 2.34 2.32 1a0iA1 GLU 119 HG3 0.09 -0.02 -0.00 -0.04 2.34 2.37 1a0iA1 PHE 120 H -0.37 0.08 -0.00 -0.55 8.34 7.48 1a0iA1 PHE 120 HA -0.03 -0.15 0.07 -0.75 4.62 3.75 1a0iA1 PHE 120 HB2 -0.01 0.16 0.12 -0.04 3.15 3.38 1a0iA1 PHE 120 HB3 -0.01 -0.01 0.17 -0.04 3.06 3.16 1a0iA1 PHE 120 HD2 -0.00 -0.02 -0.06 -0.04 7.28 7.15 1a0iA1 PHE 120 HE2 0.00 0.01 0.03 -0.04 7.38 7.38 1a0iA1 PHE 120 HZ 0.00 0.01 0.04 -0.04 7.32 7.33 1a0iA1 HIS 121 H 0.21 0.15 0.06 -0.55 8.41 8.28 1a0iA1 HIS 121 HA -0.19 0.26 0.52 -0.75 4.63 4.46 1a0iA1 HIS 121 HB2 -0.17 0.04 0.08 -0.04 3.26 3.18 1a0iA1 HIS 121 HB3 0.03 -0.05 0.12 -0.04 3.20 3.27 1a0iA1 HIS 121 HD2 0.10 -0.01 0.04 -0.04 6.97 7.05 1a0iA1 HIS 121 HE1 0.02 0.01 0.02 -0.04 7.75 7.76 1a0iA1 ARG 130 HA 0.01 -0.02 0.19 -0.75 4.34 3.77 1a0iA1 ARG 130 HB2 0.02 0.00 0.08 -0.04 1.90 1.97 1a0iA1 ARG 130 HB3 0.01 -0.10 0.15 -0.04 1.80 1.83 1a0iA1 ARG 130 HG2 0.02 -0.02 -0.22 -0.04 1.67 1.41 1a0iA1 ARG 130 HG3 0.02 0.00 -0.02 -0.04 1.67 1.63 1a0iA1 ARG 130 HD2 0.06 0.01 0.01 -0.04 3.22 3.25 1a0iA1 ARG 130 HD3 0.05 -0.01 0.02 -0.04 3.22 3.23 1a0iA1 LYS 131 H 0.00 0.08 0.07 -0.55 8.42 8.02 1a0iA1 LYS 131 HA 0.00 -0.09 0.06 -0.75 4.32 3.53 1a0iA1 LYS 131 HB2 0.02 -0.05 0.12 -0.04 1.87 1.92 1a0iA1 LYS 131 HB3 0.02 -0.02 -0.05 -0.04 1.79 1.70 1a0iA1 LYS 131 HG2 0.02 0.02 -0.01 -0.04 1.46 1.45 1a0iA1 LYS 131 HG3 0.01 0.01 0.09 -0.04 1.46 1.53 1a0iA1 LYS 131 HD2 0.04 -0.04 -0.03 -0.04 1.69 1.62 1a0iA1 LYS 131 HD3 0.03 0.03 -0.04 -0.04 1.68 1.66 1a0iA1 LYS 131 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.94 1a0iA1 LYS 131 HE3 -0.01 0.03 -0.05 -0.04 2.99 2.91 1a0iA1 LYS 132 H -0.01 0.28 0.17 -0.55 8.42 8.30 1a0iA1 LYS 132 HA -0.02 0.04 0.65 -0.75 4.32 4.23 1a0iA1 LYS 132 HB2 -0.02 -0.03 -0.03 -0.04 1.87 1.75 1a0iA1 LYS 132 HB3 -0.01 0.08 0.03 -0.04 1.79 1.84 1a0iA1 LYS 132 HG2 -0.01 0.33 0.06 -0.04 1.46 1.81 1a0iA1 LYS 132 HG3 -0.02 -0.07 0.07 -0.04 1.46 1.40 1a0iA1 LYS 132 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 1a0iA1 LYS 132 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 1a0iA1 LYS 132 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.87 1a0iA1 LYS 132 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.90 1a0iA1 ASP 133 H -0.06 0.14 0.10 -0.55 8.40 8.03 1a0iA1 ASP 133 HA -0.11 0.07 -0.12 -0.75 4.63 3.72 1a0iA1 ASP 133 HB2 -0.09 0.01 0.11 -0.04 2.71 2.70 1a0iA1 ASP 133 HB3 -0.20 0.06 -0.31 -0.04 2.70 2.21 1a0iA1 LYS 134 H -0.19 0.04 -0.15 -0.55 8.42 7.56 1a0iA1 LYS 134 HA -0.82 -0.01 0.28 -0.75 4.32 3.02 1a0iA1 LYS 134 HB2 -0.33 0.18 0.45 -0.04 1.87 2.12 1a0iA1 LYS 134 HB3 -0.23 0.01 0.18 -0.04 1.79 1.71 1a0iA1 LYS 134 HG2 -0.32 -0.00 -0.04 -0.04 1.46 1.05 1a0iA1 LYS 134 HG3 -0.99 -0.04 -0.08 -0.04 1.46 0.30 1a0iA1 LYS 134 HD2 -0.29 0.00 0.02 -0.04 1.69 1.38 1a0iA1 LYS 134 HD3 -0.79 -0.00 -0.02 -0.04 1.68 0.83 1a0iA1 LYS 134 HE2 -0.46 0.09 0.05 -0.04 2.99 2.63 1a0iA1 LYS 134 HE3 -0.30 -0.00 0.01 -0.04 2.99 2.66 1a0iA1 VAL 135 H -0.13 0.13 0.04 -0.55 8.24 7.74 1a0iA1 VAL 135 HA 0.04 0.33 0.87 -0.75 4.13 4.62 1a0iA1 VAL 135 HB 0.14 -0.06 -0.07 -0.04 2.12 2.08 1a0iA1 VAL 135 HG13 0.04 0.07 -0.02 -0.04 0.97 1.02 1a0iA1 VAL 135 HG23 0.02 -0.01 -0.24 -0.04 0.95 0.67 1a0iA1 PRO 136 HA 0.38 -0.07 0.51 -0.51 4.44 4.75 1a0iA1 PRO 136 HB2 0.11 0.06 0.04 -0.04 2.28 2.45 1a0iA1 PRO 136 HB3 0.17 0.06 0.05 -0.04 2.02 2.25 1a0iA1 PRO 136 HG2 0.15 0.06 0.04 -0.04 2.03 2.24 1a0iA1 PRO 136 HG3 0.33 0.03 0.01 -0.04 2.03 2.36 1a0iA1 PRO 136 HD2 0.12 0.13 0.14 -0.04 3.68 4.03 1a0iA1 PRO 136 HD3 0.16 0.14 0.03 -0.04 3.65 3.94 1a0iA1 PHE 137 H 0.32 -0.18 0.12 -0.55 8.34 8.05 1a0iA1 PHE 137 HA 0.03 0.02 0.33 -0.75 4.62 4.25 1a0iA1 PHE 137 HB2 0.08 -0.01 -0.55 -0.04 3.15 2.63 1a0iA1 PHE 137 HB3 0.04 0.00 -0.19 -0.04 3.06 2.87 1a0iA1 PHE 137 HD2 0.01 -0.01 -0.19 -0.04 7.28 7.06 1a0iA1 PHE 137 HE2 0.01 -0.11 -0.13 -0.04 7.38 7.11 1a0iA1 PHE 137 HZ 0.01 -0.04 -0.09 -0.04 7.32 7.17 1a0iA1 LYS 138 H -0.69 0.16 0.08 -0.55 8.42 7.41 1a0iA1 LYS 138 HA -0.56 0.27 0.89 -0.75 4.32 4.17 1a0iA1 LYS 138 HB2 -0.56 -0.12 0.14 -0.04 1.87 1.29 1a0iA1 LYS 138 HB3 -1.55 0.04 0.01 -0.04 1.79 0.25 1a0iA1 LYS 138 HG2 -0.22 0.08 -0.19 -0.04 1.46 1.09 1a0iA1 LYS 138 HG3 -0.24 -0.02 -0.02 -0.04 1.46 1.14 1a0iA1 LYS 138 HD2 -0.26 -0.03 -0.05 -0.04 1.69 1.32 1a0iA1 LYS 138 HD3 -0.12 0.05 -0.22 -0.04 1.68 1.34 1a0iA1 LYS 138 HE2 -0.02 0.05 -0.06 -0.04 2.99 2.91 1a0iA1 LYS 138 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.82 1a0iA1 LEU 139 H -0.33 0.60 0.23 -0.55 8.37 8.33 1a0iA1 LEU 139 HA -0.33 0.07 0.46 -0.75 4.35 3.79 1a0iA1 LEU 139 HB2 0.09 -0.01 0.00 -0.04 1.64 1.68 1a0iA1 LEU 139 HB3 0.03 -0.02 -0.06 -0.04 1.64 1.55 1a0iA1 LEU 139 HG 0.15 0.11 -0.11 -0.04 1.64 1.75 1a0iA1 LEU 139 HD13 0.32 -0.01 -0.06 -0.04 0.93 1.14 1a0iA1 LEU 139 HD23 0.09 -0.03 -0.22 -0.04 0.89 0.69 1a0iA1 HIS 140 H 0.14 0.50 0.24 -0.55 8.41 8.76 1a0iA1 HIS 140 HA -0.04 0.00 0.53 -0.75 4.63 4.37 1a0iA1 HIS 140 HB2 -0.02 0.22 -0.48 -0.04 3.26 2.94 1a0iA1 HIS 140 HB3 -0.09 -0.01 0.03 -0.04 3.20 3.08 1a0iA1 HIS 140 HD2 -0.59 0.05 -0.15 -0.04 6.97 6.23 1a0iA1 HIS 140 HE1 -0.03 -0.00 0.02 -0.04 7.75 7.70 1a0iA1 THR 141 H -0.28 0.18 0.17 -0.55 8.28 7.80 1a0iA1 THR 141 HA -0.25 0.03 0.27 -0.75 4.39 3.69 1a0iA1 THR 141 HB -0.23 0.03 -0.18 -0.04 4.32 3.89 1a0iA1 THR 141 HG23 -0.23 0.01 0.04 -0.04 1.22 1.00 1a0iA1 GLY 142 H -1.06 -0.01 -0.46 -0.55 8.43 6.36 1a0iA1 GLY 142 HA2 -0.22 0.26 0.44 -0.51 4.01 3.98 1a0iA1 GLY 142 HA3 -0.27 -0.05 0.27 -0.51 4.01 3.45 1a0iA1 HIS 143 H -0.15 0.55 -0.28 -0.55 8.41 7.99 1a0iA1 HIS 143 HA 0.02 0.12 0.86 -0.75 4.63 4.87 1a0iA1 HIS 143 HB2 0.04 0.18 0.10 -0.04 3.26 3.54 1a0iA1 HIS 143 HB3 0.05 -0.15 0.12 -0.04 3.20 3.18 1a0iA1 HIS 143 HD2 0.04 0.04 0.07 -0.04 6.97 7.08 1a0iA1 HIS 143 HE1 0.01 -0.00 -0.07 -0.04 7.75 7.64 1a0iA1 LEU 144 H -0.06 0.19 -0.09 -0.55 8.37 7.87 1a0iA1 LEU 144 HA 0.03 0.19 0.58 -0.75 4.35 4.39 1a0iA1 LEU 144 HB2 -0.09 -0.06 0.02 -0.04 1.64 1.47 1a0iA1 LEU 144 HB3 -0.17 0.08 0.19 -0.04 1.64 1.70 1a0iA1 LEU 144 HG -0.07 -0.03 -0.19 -0.04 1.64 1.31 1a0iA1 LEU 144 HD13 0.05 0.04 -0.10 -0.04 0.93 0.88 1a0iA1 LEU 144 HD23 -0.21 -0.01 -0.08 -0.04 0.89 0.54 1a0iA1 HIS 145 H 0.09 0.74 0.35 -0.55 8.41 9.04 1a0iA1 HIS 145 HA -0.09 0.18 0.83 -0.75 4.63 4.79 1a0iA1 HIS 145 HB2 -0.00 0.01 -0.06 -0.04 3.26 3.16 1a0iA1 HIS 145 HB3 -0.01 -0.12 -0.04 -0.04 3.20 2.98 1a0iA1 HIS 145 HD2 0.02 -0.04 -0.07 -0.04 6.97 6.83 1a0iA1 HIS 145 HE1 -0.01 -0.01 -0.16 -0.04 7.75 7.53 1a0iA1 ILE 146 H 0.16 0.80 0.25 -0.55 8.25 8.91 1a0iA1 ILE 146 HA -0.03 0.31 0.99 -0.75 4.18 4.70 1a0iA1 ILE 146 HB -0.03 -0.03 -0.11 -0.04 1.89 1.69 1a0iA1 ILE 146 HG12 0.17 -0.01 -0.16 -0.04 1.49 1.44 1a0iA1 ILE 146 HG13 0.08 -0.01 -0.37 -0.04 1.21 0.88 1a0iA1 ILE 146 HG23 -0.40 -0.00 -0.16 -0.04 0.93 0.33 1a0iA1 ILE 146 HD13 -0.03 -0.00 -0.36 -0.04 0.88 0.45 1a0iA1 LYS 147 H -0.13 0.48 0.14 -0.55 8.42 8.35 1a0iA1 LYS 147 HA -0.05 0.30 0.59 -0.75 4.32 4.40 1a0iA1 LYS 147 HB2 -0.57 0.04 0.01 -0.04 1.87 1.31 1a0iA1 LYS 147 HB3 -0.40 -0.12 0.08 -0.04 1.79 1.31 1a0iA1 LYS 147 HG2 -0.31 -0.13 -0.13 -0.04 1.46 0.85 1a0iA1 LYS 147 HG3 -0.13 0.13 -0.35 -0.04 1.46 1.07 1a0iA1 LYS 147 HD2 -0.66 0.08 -0.33 -0.04 1.69 0.74 1a0iA1 LYS 147 HD3 -0.86 -0.07 -0.14 -0.04 1.68 0.57 1a0iA1 LYS 147 HE2 -0.03 -0.10 -0.03 -0.04 2.99 2.80 1a0iA1 LYS 147 HE3 -0.05 0.09 -0.10 -0.04 2.99 2.89 1a0iA1 LEU 148 H 0.02 0.68 0.21 -0.55 8.37 8.74 1a0iA1 LEU 148 HA -0.24 0.06 0.83 -0.75 4.35 4.24 1a0iA1 LEU 148 HB2 0.05 0.11 0.17 -0.04 1.64 1.93 1a0iA1 LEU 148 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.58 1a0iA1 LEU 148 HG -0.01 0.04 0.01 -0.04 1.64 1.64 1a0iA1 LEU 148 HD13 0.04 -0.01 -0.22 -0.04 0.93 0.70 1a0iA1 LEU 148 HD23 0.17 0.01 -0.07 -0.04 0.89 0.96 1a0iA1 TYR 149 H -0.48 0.43 0.48 -0.55 8.29 8.17 1a0iA1 TYR 149 HA 0.01 0.18 0.99 -0.75 4.56 4.99 1a0iA1 TYR 149 HB2 -0.07 -0.01 0.02 -0.04 3.06 2.96 1a0iA1 TYR 149 HB3 -0.06 -0.01 0.04 -0.04 2.98 2.91 1a0iA1 TYR 149 HD2 0.17 0.02 -0.17 -0.04 7.15 7.12 1a0iA1 TYR 149 HE2 0.18 -0.01 -0.11 -0.04 6.85 6.87 1a0iA1 ALA 150 H -0.04 0.45 0.38 -0.55 8.40 8.65 1a0iA1 ALA 150 HA 0.13 0.10 0.29 -0.75 4.34 4.11 1a0iA1 ALA 150 HB3 0.29 0.03 0.03 -0.04 1.41 1.72 1a0iA1 ILE 151 H -0.03 0.32 0.18 -0.55 8.25 8.17 1a0iA1 ILE 151 HA -0.17 0.28 0.49 -0.75 4.18 4.02 1a0iA1 ILE 151 HB -0.15 0.04 0.08 -0.04 1.89 1.83 1a0iA1 ILE 151 HG12 -0.82 -0.02 -0.28 -0.04 1.49 0.33 1a0iA1 ILE 151 HG13 -0.33 0.07 -0.05 -0.04 1.21 0.85 1a0iA1 ILE 151 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 1a0iA1 ILE 151 HD13 -0.62 -0.00 -0.09 -0.04 0.88 0.12 1a0iA1 LEU 152 H -0.25 0.48 0.28 -0.55 8.37 8.33 1a0iA1 LEU 152 HA -0.17 0.23 1.00 -0.75 4.35 4.66 1a0iA1 LEU 152 HB2 -0.23 -0.02 0.01 -0.04 1.64 1.35 1a0iA1 LEU 152 HB3 -0.19 0.08 -0.14 -0.04 1.64 1.35 1a0iA1 LEU 152 HG -0.24 -0.00 0.00 -0.04 1.64 1.35 1a0iA1 LEU 152 HD13 -0.84 0.01 -0.28 -0.04 0.93 -0.23 1a0iA1 LEU 152 HD23 -0.20 0.02 -0.15 -0.04 0.89 0.51 1a0iA1 PRO 153 HA 0.13 0.19 0.72 -0.51 4.44 4.97 1a0iA1 PRO 153 HB2 0.18 -0.05 0.02 -0.04 2.28 2.39 1a0iA1 PRO 153 HB3 0.38 0.09 0.12 -0.04 2.02 2.57 1a0iA1 PRO 153 HG2 -0.22 -0.05 0.12 -0.04 2.03 1.84 1a0iA1 PRO 153 HG3 0.10 0.10 0.08 -0.04 2.03 2.26 1a0iA1 PRO 153 HD2 -0.06 0.11 0.25 -0.04 3.68 3.95 1a0iA1 PRO 153 HD3 0.15 0.19 0.09 -0.04 3.65 4.04 1a0iA1 LEU 154 H 0.05 0.68 0.11 -0.55 8.37 8.66 1a0iA1 LEU 154 HA -0.09 0.03 0.00 -0.75 4.35 3.54 1a0iA1 LEU 154 HB2 -0.02 0.15 -0.29 -0.04 1.64 1.43 1a0iA1 LEU 154 HB3 -0.01 0.02 -0.14 -0.04 1.64 1.47 1a0iA1 LEU 154 HG -0.16 0.04 -0.32 -0.04 1.64 1.16 1a0iA1 LEU 154 HD13 -0.10 0.01 -0.14 -0.04 0.93 0.66 1a0iA1 LEU 154 HD23 -0.07 -0.01 -0.13 -0.04 0.89 0.63 1a0iA1 HIS 155 H 0.25 0.12 -0.20 -0.55 8.41 8.04 1a0iA1 HIS 155 HA -0.02 0.05 0.17 -0.75 4.63 4.09 1a0iA1 HIS 155 HB2 -0.00 0.04 0.04 -0.04 3.26 3.30 1a0iA1 HIS 155 HB3 0.00 0.01 0.06 -0.04 3.20 3.23 1a0iA1 HIS 155 HD2 0.01 0.02 -0.18 -0.04 6.97 6.77 1a0iA1 HIS 155 HE1 0.06 0.01 -0.01 -0.04 7.75 7.77 1a0iA1 ILE 156 H -0.51 0.42 -0.38 -0.55 8.25 7.23 1a0iA1 ILE 156 HA -0.16 0.04 0.66 -0.75 4.18 3.96 1a0iA1 ILE 156 HB -0.29 0.11 0.07 -0.04 1.89 1.75 1a0iA1 ILE 156 HG12 -0.11 0.04 -0.05 -0.04 1.49 1.33 1a0iA1 ILE 156 HG13 -0.48 -0.09 -0.12 -0.04 1.21 0.48 1a0iA1 ILE 156 HG23 -0.10 0.01 -0.32 -0.04 0.93 0.48 1a0iA1 ILE 156 HD13 -0.09 -0.03 0.01 -0.04 0.88 0.74 1a0iA1 VAL 157 H -0.14 0.20 -0.08 -0.55 8.24 7.67 1a0iA1 VAL 157 HA -0.07 0.16 0.36 -0.75 4.13 3.82 1a0iA1 VAL 157 HB -0.08 0.07 0.11 -0.04 2.12 2.17 1a0iA1 VAL 157 HG13 -0.06 0.02 -0.17 -0.04 0.97 0.71 1a0iA1 VAL 157 HG23 -0.12 -0.01 -0.11 -0.04 0.95 0.67 1a0iA1 GLU 158 H -0.05 0.36 -0.19 -0.55 8.60 8.18 1a0iA1 GLU 158 HA -0.03 0.05 0.22 -0.75 4.29 3.78 1a0iA1 GLU 158 HB2 0.00 -0.01 -0.01 -0.04 2.09 2.04 1a0iA1 GLU 158 HB3 -0.01 0.01 -0.07 -0.04 1.99 1.88 1a0iA1 GLU 158 HG2 -0.03 -0.03 -0.04 -0.04 2.34 2.21 1a0iA1 GLU 158 HG3 -0.03 0.00 -0.09 -0.04 2.34 2.19 1a0iA1 SER 159 H -0.03 0.28 -0.31 -0.55 8.46 7.85 1a0iA1 SER 159 HA -0.01 0.07 0.62 -0.75 4.49 4.41 1a0iA1 SER 159 HB2 -0.01 -0.11 0.09 -0.04 3.95 3.88 1a0iA1 SER 159 HB3 0.01 -0.05 0.14 -0.04 3.93 3.99 1a0iA1 GLY 160 H -0.04 0.53 -0.24 -0.55 8.43 8.13 1a0iA1 GLY 160 HA2 -0.04 0.09 0.31 -0.51 4.01 3.86 1a0iA1 GLY 160 HA3 -0.04 0.10 0.85 -0.51 4.01 4.41 1a0iA1 GLU 161 H -0.04 -0.01 -0.36 -0.55 8.60 7.64 1a0iA1 GLU 161 HA -0.05 -0.03 0.35 -0.75 4.29 3.81 1a0iA1 GLU 161 HB2 -0.04 -0.01 -0.04 -0.04 2.09 1.96 1a0iA1 GLU 161 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.98 1a0iA1 GLU 161 HG2 -0.02 0.00 -0.01 -0.04 2.34 2.27 1a0iA1 GLU 161 HG3 -0.01 -0.04 0.02 -0.04 2.34 2.27 1a0iA1 ASP 162 H -0.06 0.01 0.15 -0.55 8.40 7.95 1a0iA1 ASP 162 HA -0.06 0.17 0.54 -0.75 4.63 4.52 1a0iA1 ASP 162 HB2 -0.07 -0.09 0.02 -0.04 2.71 2.53 1a0iA1 ASP 162 HB3 -0.10 0.11 -0.09 -0.04 2.70 2.58 1a0iA1 CYS 163 H 0.07 0.59 0.26 -0.55 8.50 8.87 1a0iA1 CYS 163 HA -0.00 0.08 0.76 -0.75 4.58 4.66 1a0iA1 CYS 163 HB2 -0.05 0.06 0.06 -0.04 2.97 3.00 1a0iA1 CYS 163 HB3 0.07 -0.01 0.22 -0.04 2.97 3.22 1a0iA1 ASP 164 H 0.03 0.21 0.03 -0.55 8.40 8.12 1a0iA1 ASP 164 HA 0.03 0.07 0.53 -0.75 4.63 4.51 1a0iA1 ASP 164 HB2 0.01 0.06 0.01 -0.04 2.71 2.76 1a0iA1 ASP 164 HB3 0.03 0.01 0.21 -0.04 2.70 2.91 1a0iA1 VAL 165 H 0.08 0.50 0.04 -0.55 8.24 8.32 1a0iA1 VAL 165 HA 0.06 0.07 0.52 -0.75 4.13 4.03 1a0iA1 VAL 165 HB 0.12 -0.00 0.08 -0.04 2.12 2.28 1a0iA1 VAL 165 HG13 -0.08 0.03 -0.11 -0.04 0.97 0.76 1a0iA1 VAL 165 HG23 0.23 0.00 -0.13 -0.04 0.95 1.01 1a0iA1 MET 166 H 0.04 0.10 0.05 -0.55 8.47 8.12 1a0iA1 MET 166 HA 0.09 0.25 0.42 -0.75 4.52 4.52 1a0iA1 MET 166 HB2 0.05 -0.04 0.01 -0.04 2.15 2.12 1a0iA1 MET 166 HB3 0.05 0.10 -0.12 -0.04 2.03 2.03 1a0iA1 MET 166 HG2 0.04 -0.01 0.02 -0.04 2.63 2.63 1a0iA1 MET 166 HG3 0.03 -0.08 0.05 -0.04 2.56 2.51 1a0iA1 MET 166 HE3 0.03 0.04 0.01 -0.04 2.10 2.14 1a0iA1 THR 167 H 0.11 0.46 0.12 -0.55 8.28 8.42 1a0iA1 THR 167 HA 0.16 0.04 0.23 -0.75 4.39 4.06 1a0iA1 THR 167 HB 0.04 -0.07 0.11 -0.04 4.32 4.36 1a0iA1 THR 167 HG23 -0.01 -0.03 -0.11 -0.04 1.22 1.04 1a0iA1 LEU 168 H 0.05 0.44 0.01 -0.55 8.37 8.32 1a0iA1 LEU 168 HA 0.05 0.05 0.29 -0.75 4.35 3.99 1a0iA1 LEU 168 HB2 0.13 0.01 0.09 -0.04 1.64 1.82 1a0iA1 LEU 168 HB3 0.09 0.05 0.15 -0.04 1.64 1.89 1a0iA1 LEU 168 HG 0.04 -0.01 -0.11 -0.04 1.64 1.52 1a0iA1 LEU 168 HD13 0.12 0.00 -0.03 -0.04 0.93 0.98 1a0iA1 LEU 168 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.89 1a0iA1 LEU 169 H -0.01 0.24 -0.40 -0.55 8.37 7.65 1a0iA1 LEU 169 HA -0.09 0.06 0.39 -0.75 4.35 3.96 1a0iA1 LEU 169 HB2 -0.05 -0.05 0.08 -0.04 1.64 1.58 1a0iA1 LEU 169 HB3 -0.23 0.05 -0.03 -0.04 1.64 1.39 1a0iA1 LEU 169 HG -0.04 0.00 0.01 -0.04 1.64 1.57 1a0iA1 LEU 169 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 1a0iA1 LEU 169 HD23 -0.16 -0.00 0.04 -0.04 0.89 0.72 1a0iA1 MET 170 H -0.04 0.55 -0.07 -0.55 8.47 8.36 1a0iA1 MET 170 HA -0.12 -0.02 0.42 -0.75 4.52 4.04 1a0iA1 MET 170 HB2 0.11 0.10 0.03 -0.04 2.15 2.35 1a0iA1 MET 170 HB3 0.11 0.13 0.11 -0.04 2.03 2.35 1a0iA1 MET 170 HG2 0.28 0.05 0.10 -0.04 2.63 3.02 1a0iA1 MET 170 HG3 0.14 0.03 -0.05 -0.04 2.56 2.65 1a0iA1 MET 170 HE3 0.11 0.04 0.07 -0.04 2.10 2.28 1a0iA1 GLN 171 H 0.00 0.42 -0.35 -0.55 8.47 7.99 1a0iA1 GLN 171 HA 0.04 0.03 0.28 -0.75 4.36 3.96 1a0iA1 GLN 171 HB2 0.01 0.14 -0.04 -0.04 2.15 2.22 1a0iA1 GLN 171 HB3 0.02 -0.04 0.02 -0.04 2.02 1.97 1a0iA1 GLN 171 HG2 0.02 -0.02 0.00 -0.04 2.40 2.36 1a0iA1 GLN 171 HG3 0.02 0.23 0.03 -0.04 2.39 2.64 1a0iA1 GLN 171 HE21 0.04 -0.06 -0.05 -0.04 6.97 6.86 1a0iA1 GLN 171 HE22 0.03 0.08 -0.01 -0.04 7.69 7.74 1a0iA1 GLU 172 H -0.04 0.41 -0.26 -0.55 8.60 8.15 1a0iA1 GLU 172 HA 0.04 0.04 0.62 -0.75 4.29 4.23 1a0iA1 GLU 172 HB2 -0.00 -0.00 0.14 -0.04 2.09 2.19 1a0iA1 GLU 172 HB3 -0.05 0.18 0.26 -0.04 1.99 2.34 1a0iA1 GLU 172 HG2 0.09 0.01 -0.15 -0.04 2.34 2.25 1a0iA1 GLU 172 HG3 0.04 -0.03 0.03 -0.04 2.34 2.35 1a0iA1 HIS 173 H -0.01 0.50 -0.01 -0.55 8.41 8.34 1a0iA1 HIS 173 HA 0.06 0.02 0.24 -0.75 4.63 4.19 1a0iA1 HIS 173 HB2 0.07 0.16 0.18 -0.04 3.26 3.64 1a0iA1 HIS 173 HB3 0.16 -0.05 0.01 -0.04 3.20 3.28 1a0iA1 HIS 173 HD2 -0.05 -0.06 -0.08 -0.04 6.97 6.74 1a0iA1 HIS 173 HE1 0.03 -0.01 -0.02 -0.04 7.75 7.71 1a0iA1 VAL 174 H 0.10 0.52 -0.22 -0.55 8.24 8.10 1a0iA1 VAL 174 HA 0.04 0.02 0.46 -0.75 4.13 3.90 1a0iA1 VAL 174 HB 0.06 0.08 0.01 -0.04 2.12 2.22 1a0iA1 VAL 174 HG13 0.03 0.00 -0.19 -0.04 0.97 0.78 1a0iA1 VAL 174 HG23 0.06 0.04 -0.34 -0.04 0.95 0.66 1a0iA1 LYS 175 H 0.06 0.56 -0.10 -0.55 8.42 8.39 1a0iA1 LYS 175 HA 0.04 -0.01 0.40 -0.75 4.32 3.99 1a0iA1 LYS 175 HB2 0.03 -0.06 0.13 -0.04 1.87 1.93 1a0iA1 LYS 175 HB3 0.03 0.03 0.16 -0.04 1.79 1.98 1a0iA1 LYS 175 HG2 0.04 0.09 0.24 -0.04 1.46 1.80 1a0iA1 LYS 175 HG3 0.04 -0.00 -0.11 -0.04 1.46 1.35 1a0iA1 LYS 175 HD2 0.03 -0.04 0.00 -0.04 1.69 1.63 1a0iA1 LYS 175 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 1a0iA1 LYS 175 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 1a0iA1 LYS 175 HE3 0.02 0.09 -0.00 -0.04 2.99 3.06 1a0iA1 ASN 176 H 0.09 0.54 -0.30 -0.55 8.53 8.31 1a0iA1 ASN 176 HA 0.07 0.07 0.66 -0.75 4.76 4.80 1a0iA1 ASN 176 HB2 0.16 0.07 0.04 -0.04 2.88 3.11 1a0iA1 ASN 176 HB3 0.21 0.01 -0.01 -0.04 2.79 2.96 1a0iA1 ASN 176 HD21 0.06 -0.07 -0.06 -0.04 7.03 6.92 1a0iA1 ASN 176 HD22 0.08 -0.02 -0.10 -0.04 7.74 7.67 1a0iA1 MET 177 H 0.05 0.36 -0.14 -0.55 8.47 8.19 1a0iA1 MET 177 HA -0.03 0.07 0.58 -0.75 4.52 4.39 1a0iA1 MET 177 HB2 -0.03 0.06 0.12 -0.04 2.15 2.26 1a0iA1 MET 177 HB3 -0.06 0.06 0.16 -0.04 2.03 2.15 1a0iA1 MET 177 HG2 -0.36 -0.04 -0.05 -0.04 2.63 2.15 1a0iA1 MET 177 HG3 -0.22 -0.04 -0.20 -0.04 2.56 2.06 1a0iA1 MET 177 HE3 -0.41 -0.00 -0.01 -0.04 2.10 1.64 1a0iA1 LEU 178 H -0.01 0.50 -0.14 -0.55 8.37 8.18 1a0iA1 LEU 178 HA -0.07 -0.07 0.25 -0.75 4.35 3.71 1a0iA1 LEU 178 HB2 0.02 0.20 0.13 -0.04 1.64 1.96 1a0iA1 LEU 178 HB3 0.02 0.06 0.00 -0.04 1.64 1.69 1a0iA1 LEU 178 HG 0.09 0.02 -0.14 -0.04 1.64 1.57 1a0iA1 LEU 178 HD13 0.11 -0.03 -0.20 -0.04 0.93 0.76 1a0iA1 LEU 178 HD23 0.05 -0.00 -0.16 -0.04 0.89 0.74 1a0iA1 PRO 179 HA -0.03 0.03 0.39 -0.51 4.44 4.32 1a0iA1 PRO 179 HB2 -0.03 0.02 -0.07 -0.04 2.28 2.15 1a0iA1 PRO 179 HB3 -0.02 -0.00 0.05 -0.04 2.02 2.00 1a0iA1 PRO 179 HG2 0.00 0.05 0.04 -0.04 2.03 2.08 1a0iA1 PRO 179 HG3 0.01 0.01 0.04 -0.04 2.03 2.04 1a0iA1 PRO 179 HD2 -0.01 0.33 -0.34 -0.04 3.68 3.63 1a0iA1 PRO 179 HD3 0.01 0.29 -0.10 -0.04 3.65 3.81 1a0iA1 LEU 180 H -0.04 0.38 -0.20 -0.55 8.37 7.97 1a0iA1 LEU 180 HA -0.02 0.00 0.55 -0.75 4.35 4.13 1a0iA1 LEU 180 HB2 -0.01 0.18 0.17 -0.04 1.64 1.94 1a0iA1 LEU 180 HB3 0.16 -0.05 0.00 -0.04 1.64 1.70 1a0iA1 LEU 180 HG 0.08 -0.10 -0.01 -0.04 1.64 1.58 1a0iA1 LEU 180 HD13 -0.03 -0.03 -0.01 -0.04 0.93 0.82 1a0iA1 LEU 180 HD23 0.00 -0.02 -0.16 -0.04 0.89 0.67 1a0iA1 LEU 181 H -0.16 0.54 -0.12 -0.55 8.37 8.08 1a0iA1 LEU 181 HA -0.22 -0.03 0.25 -0.75 4.35 3.60 1a0iA1 LEU 181 HB2 -0.57 0.16 0.05 -0.04 1.64 1.24 1a0iA1 LEU 181 HB3 -2.09 -0.02 -0.08 -0.04 1.64 -0.59 1a0iA1 LEU 181 HG -0.33 0.04 -0.08 -0.04 1.64 1.23 1a0iA1 LEU 181 HD13 -0.49 -0.02 -0.15 -0.04 0.93 0.22 1a0iA1 LEU 181 HD23 -0.73 -0.02 -0.07 -0.04 0.89 0.03 1a0iA1 GLN 182 H -0.13 0.52 -0.10 -0.55 8.47 8.21 1a0iA1 GLN 182 HA 0.23 0.10 0.24 -0.75 4.36 4.19 1a0iA1 GLN 182 HB2 0.00 -0.00 0.04 -0.04 2.15 2.14 1a0iA1 GLN 182 HB3 0.07 -0.03 -0.01 -0.04 2.02 2.02 1a0iA1 GLN 182 HG2 0.21 -0.00 0.03 -0.04 2.40 2.60 1a0iA1 GLN 182 HG3 0.08 0.04 0.02 -0.04 2.39 2.50 1a0iA1 GLN 182 HE21 0.07 -0.08 -0.06 -0.04 6.97 6.85 1a0iA1 GLN 182 HE22 0.13 0.24 0.00 -0.04 7.69 8.03 1a0iA1 GLU 183 H -0.12 0.47 -0.32 -0.55 8.60 8.08 1a0iA1 GLU 183 HA -0.16 0.01 0.50 -0.75 4.29 3.89 1a0iA1 GLU 183 HB2 -0.24 0.38 0.25 -0.04 2.09 2.44 1a0iA1 GLU 183 HB3 -0.69 -0.04 0.18 -0.04 1.99 1.39 1a0iA1 GLU 183 HG2 -0.30 -0.02 0.04 -0.04 2.34 2.01 1a0iA1 GLU 183 HG3 -0.20 -0.04 0.04 -0.04 2.34 2.10 1a0iA1 TYR 184 H -0.17 0.61 0.04 -0.55 8.29 8.22 1a0iA1 TYR 184 HA -0.27 0.02 0.34 -0.75 4.56 3.90 1a0iA1 TYR 184 HB2 -0.25 0.07 0.04 -0.04 3.06 2.88 1a0iA1 TYR 184 HB3 -0.66 -0.11 0.02 -0.04 2.98 2.18 1a0iA1 TYR 184 HD2 -0.15 0.07 0.02 -0.04 7.15 7.05 1a0iA1 TYR 184 HE2 -0.07 -0.03 -0.02 -0.04 6.85 6.68 1a0iA1 PHE 185 H 0.10 0.63 -0.19 -0.55 8.34 8.33 1a0iA1 PHE 185 HA 0.02 0.13 0.97 -0.75 4.62 4.99 1a0iA1 PHE 185 HB2 0.17 0.17 0.18 -0.04 3.15 3.63 1a0iA1 PHE 185 HB3 0.40 -0.15 0.18 -0.04 3.06 3.46 1a0iA1 PHE 185 HD2 -0.25 0.02 -0.05 -0.04 7.28 6.95 1a0iA1 PHE 185 HE2 -0.89 0.00 -0.17 -0.04 7.38 6.28 1a0iA1 PHE 185 HZ -1.68 -0.13 -0.22 -0.04 7.32 5.26 1a0iA1 PRO 186 HA 0.19 0.16 0.46 -0.51 4.44 4.74 1a0iA1 PRO 186 HB2 0.03 -0.08 0.12 -0.04 2.28 2.30 1a0iA1 PRO 186 HB3 0.03 0.27 0.16 -0.04 2.02 2.43 1a0iA1 PRO 186 HG2 0.00 -0.09 -0.07 -0.04 2.03 1.83 1a0iA1 PRO 186 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 1a0iA1 PRO 186 HD2 -0.03 0.01 -0.03 -0.04 3.68 3.58 1a0iA1 PRO 186 HD3 -0.06 0.33 -0.47 -0.04 3.65 3.41 1a0iA1 GLU 187 H 0.14 0.02 -0.60 -0.55 8.60 7.62 1a0iA1 GLU 187 HA -0.02 0.03 0.44 -0.75 4.29 3.99 1a0iA1 GLU 187 HB2 0.02 -0.00 -0.04 -0.04 2.09 2.04 1a0iA1 GLU 187 HB3 -0.09 -0.10 -0.07 -0.04 1.99 1.68 1a0iA1 GLU 187 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 1a0iA1 GLU 187 HG3 0.02 0.01 -0.01 -0.04 2.34 2.32 1a0iA1 ILE 188 H 0.06 0.21 -0.08 -0.55 8.25 7.89 1a0iA1 ILE 188 HA -0.27 0.28 0.67 -0.75 4.18 4.10 1a0iA1 ILE 188 HB -0.71 0.05 0.00 -0.04 1.89 1.19 1a0iA1 ILE 188 HG12 -0.28 0.07 -0.04 -0.04 1.49 1.20 1a0iA1 ILE 188 HG13 -0.10 -0.11 -0.07 -0.04 1.21 0.89 1a0iA1 ILE 188 HG23 -0.86 -0.00 -0.23 -0.04 0.93 -0.20 1a0iA1 ILE 188 HD13 -0.18 -0.01 -0.05 -0.04 0.88 0.60 1a0iA1 GLU 189 H -0.30 0.47 0.16 -0.55 8.60 8.40 1a0iA1 GLU 189 HA -0.13 0.12 0.68 -0.75 4.29 4.21 1a0iA1 GLU 189 HB2 -0.24 0.17 0.19 -0.04 2.09 2.17 1a0iA1 GLU 189 HB3 -0.47 -0.18 0.31 -0.04 1.99 1.61 1a0iA1 GLU 189 HG2 -0.51 -0.04 -0.06 -0.04 2.34 1.69 1a0iA1 GLU 189 HG3 -0.18 0.04 0.03 -0.04 2.34 2.19 1a0iA1 TRP 190 H 0.18 0.29 0.11 -0.55 7.97 8.01 1a0iA1 TRP 190 HA 0.06 0.04 0.61 -0.75 4.62 4.58 1a0iA1 TRP 190 HB2 0.04 0.02 0.01 -0.04 3.23 3.26 1a0iA1 TRP 190 HB3 0.05 -0.05 -0.08 -0.04 3.23 3.11 1a0iA1 TRP 190 HD1 0.06 0.07 -0.12 -0.04 7.22 7.19 1a0iA1 TRP 190 HE1 0.16 0.42 0.07 -0.04 10.20 10.81 1a0iA1 TRP 190 HE3 0.05 -0.03 -0.11 -0.04 7.59 7.46 1a0iA1 TRP 190 HZ2 0.05 -0.00 -0.04 -0.04 7.44 7.41 1a0iA1 TRP 190 HZ3 -0.02 -0.06 -0.12 -0.04 7.13 6.90 1a0iA1 TRP 190 HH2 0.25 -0.02 -0.09 -0.04 7.19 7.29 1a0iA1 GLN 191 H 0.25 0.26 0.20 -0.55 8.47 8.64 1a0iA1 GLN 191 HA 0.15 0.10 0.66 -0.75 4.36 4.51 1a0iA1 GLN 191 HB2 0.35 0.12 -0.17 -0.04 2.15 2.41 1a0iA1 GLN 191 HB3 0.15 0.07 -0.03 -0.04 2.02 2.16 1a0iA1 GLN 191 HG2 0.11 -0.05 0.15 -0.04 2.40 2.56 1a0iA1 GLN 191 HG3 0.11 0.07 -0.12 -0.04 2.39 2.41 1a0iA1 GLN 191 HE21 0.10 -0.04 0.00 -0.04 6.97 6.99 1a0iA1 GLN 191 HE22 0.09 -0.04 0.05 -0.04 7.69 7.75 1a0iA1 ALA 192 H 0.08 0.17 0.17 -0.55 8.40 8.27 1a0iA1 ALA 192 HA 0.05 0.14 0.85 -0.75 4.34 4.62 1a0iA1 ALA 192 HB3 0.04 0.01 0.08 -0.04 1.41 1.50 1a0iA1 ALA 193 H 0.07 0.54 0.14 -0.55 8.40 8.61 1a0iA1 ALA 193 HA 0.13 0.02 0.51 -0.75 4.34 4.25 1a0iA1 ALA 193 HB3 0.22 0.01 -0.04 -0.04 1.41 1.56 1a0iA1 GLU 194 H 0.19 0.08 0.17 -0.55 8.60 8.49 1a0iA1 GLU 194 HA -0.12 0.14 0.73 -0.75 4.29 4.29 1a0iA1 GLU 194 HB2 -0.02 -0.10 0.17 -0.04 2.09 2.11 1a0iA1 GLU 194 HB3 -0.35 0.05 0.00 -0.04 1.99 1.66 1a0iA1 GLU 194 HG2 0.03 0.01 0.03 -0.04 2.34 2.37 1a0iA1 GLU 194 HG3 0.01 0.08 0.01 -0.04 2.34 2.40 1a0iA1 SER 195 H -0.27 0.25 0.24 -0.55 8.46 8.13 1a0iA1 SER 195 HA -0.15 0.28 0.88 -0.75 4.49 4.74 1a0iA1 SER 195 HB2 -0.08 -0.02 -0.10 -0.04 3.95 3.70 1a0iA1 SER 195 HB3 -0.09 -0.04 -0.07 -0.04 3.93 3.69 1a0iA1 TYR 196 H 0.07 0.53 0.39 -0.55 8.29 8.73 1a0iA1 TYR 196 HA 0.01 0.13 0.80 -0.75 4.56 4.75 1a0iA1 TYR 196 HB2 -0.01 -0.03 0.05 -0.04 3.06 3.02 1a0iA1 TYR 196 HB3 0.01 -0.01 0.03 -0.04 2.98 2.98 1a0iA1 TYR 196 HD2 -0.01 0.12 -0.05 -0.04 7.15 7.16 1a0iA1 TYR 196 HE2 -0.03 -0.01 -0.11 -0.04 6.85 6.66 1a0iA1 GLU 197 H 0.10 0.21 0.15 -0.55 8.60 8.51 1a0iA1 GLU 197 HA 0.07 0.39 1.05 -0.75 4.29 5.05 1a0iA1 GLU 197 HB2 0.01 -0.02 0.15 -0.04 2.09 2.20 1a0iA1 GLU 197 HB3 -0.09 0.03 0.00 -0.04 1.99 1.89 1a0iA1 GLU 197 HG2 0.27 0.02 -0.07 -0.04 2.34 2.53 1a0iA1 GLU 197 HG3 0.08 -0.07 -0.25 -0.04 2.34 2.06 1a0iA1 VAL 198 H -0.06 0.60 0.28 -0.55 8.24 8.51 1a0iA1 VAL 198 HA -0.03 0.16 0.88 -0.75 4.13 4.38 1a0iA1 VAL 198 HB 0.00 -0.12 -0.06 -0.04 2.12 1.90 1a0iA1 VAL 198 HG13 0.02 0.03 -0.28 -0.04 0.97 0.70 1a0iA1 VAL 198 HG23 -0.03 0.03 -0.09 -0.04 0.95 0.82 1a0iA1 TYR 199 H 0.15 0.08 0.20 -0.55 8.29 8.16 1a0iA1 TYR 199 HA 0.10 0.29 0.80 -0.75 4.56 4.99 1a0iA1 TYR 199 HB2 0.04 -0.08 0.13 -0.04 3.06 3.11 1a0iA1 TYR 199 HB3 0.04 0.06 0.12 -0.04 2.98 3.16 1a0iA1 TYR 199 HD2 0.05 0.11 0.10 -0.04 7.15 7.37 1a0iA1 TYR 199 HE2 -0.08 0.04 -0.03 -0.04 6.85 6.75 1a0iA1 ASP 200 H 0.09 0.04 0.11 -0.55 8.40 8.09 1a0iA1 ASP 200 HA 0.05 0.29 0.71 -0.75 4.63 4.92 1a0iA1 ASP 200 HB2 0.05 -0.05 0.15 -0.04 2.71 2.81 1a0iA1 ASP 200 HB3 0.08 0.22 -0.18 -0.04 2.70 2.78 1a0iA1 MET 201 H 0.03 0.26 0.13 -0.55 8.47 8.34 1a0iA1 MET 201 HA 0.02 0.11 0.34 -0.75 4.52 4.24 1a0iA1 MET 201 HB2 0.03 0.03 0.08 -0.04 2.15 2.25 1a0iA1 MET 201 HB3 0.05 0.03 0.04 -0.04 2.03 2.11 1a0iA1 MET 201 HG2 -0.00 0.03 0.05 -0.04 2.63 2.67 1a0iA1 MET 201 HG3 -0.00 0.04 0.01 -0.04 2.56 2.56 1a0iA1 MET 201 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 1a0iA1 VAL 202 H 0.04 0.10 -0.15 -0.55 8.24 7.68 1a0iA1 VAL 202 HA 0.05 0.12 0.52 -0.75 4.13 4.07 1a0iA1 VAL 202 HB 0.04 -0.04 0.08 -0.04 2.12 2.15 1a0iA1 VAL 202 HG13 0.03 0.03 -0.08 -0.04 0.97 0.91 1a0iA1 VAL 202 HG23 0.03 0.02 0.02 -0.04 0.95 0.98 1a0iA1 GLU 203 H 0.05 0.03 -0.17 -0.55 8.60 7.97 1a0iA1 GLU 203 HA 0.03 0.09 0.39 -0.75 4.29 4.05 1a0iA1 GLU 203 HB2 0.07 -0.16 0.18 -0.04 2.09 2.14 1a0iA1 GLU 203 HB3 0.04 0.05 0.02 -0.04 1.99 2.06 1a0iA1 GLU 203 HG2 0.05 0.05 0.10 -0.04 2.34 2.49 1a0iA1 GLU 203 HG3 0.07 0.02 0.07 -0.04 2.34 2.46 1a0iA1 LEU 204 H 0.03 0.35 -0.25 -0.55 8.37 7.95 1a0iA1 LEU 204 HA 0.01 0.06 0.33 -0.75 4.35 4.00 1a0iA1 LEU 204 HB2 0.01 0.02 0.01 -0.04 1.64 1.63 1a0iA1 LEU 204 HB3 0.04 0.09 0.09 -0.04 1.64 1.82 1a0iA1 LEU 204 HG 0.02 0.00 -0.16 -0.04 1.64 1.46 1a0iA1 LEU 204 HD13 0.00 0.01 -0.07 -0.04 0.93 0.83 1a0iA1 LEU 204 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.78 1a0iA1 GLN 205 H 0.06 0.47 -0.10 -0.55 8.47 8.35 1a0iA1 GLN 205 HA 0.06 0.01 0.36 -0.75 4.36 4.03 1a0iA1 GLN 205 HB2 0.22 -0.05 0.11 -0.04 2.15 2.39 1a0iA1 GLN 205 HB3 0.11 0.14 0.25 -0.04 2.02 2.47 1a0iA1 GLN 205 HG2 0.07 0.04 -0.37 -0.04 2.40 2.09 1a0iA1 GLN 205 HG3 0.14 -0.04 -0.02 -0.04 2.39 2.43 1a0iA1 GLN 205 HE21 0.03 -0.04 0.01 -0.04 6.97 6.93 1a0iA1 GLN 205 HE22 0.04 0.01 -0.04 -0.04 7.69 7.65 1a0iA1 GLN 206 H 0.03 0.59 -0.12 -0.55 8.47 8.42 1a0iA1 GLN 206 HA -0.00 -0.00 0.34 -0.75 4.36 3.94 1a0iA1 GLN 206 HB2 0.01 0.04 0.16 -0.04 2.15 2.33 1a0iA1 GLN 206 HB3 -0.01 0.01 -0.04 -0.04 2.02 1.94 1a0iA1 GLN 206 HG2 0.00 0.01 0.02 -0.04 2.40 2.39 1a0iA1 GLN 206 HG3 0.02 -0.03 0.02 -0.04 2.39 2.35 1a0iA1 GLN 206 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.85 1a0iA1 GLN 206 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 1a0iA1 LEU 207 H -0.01 0.58 -0.15 -0.55 8.37 8.24 1a0iA1 LEU 207 HA -0.12 0.02 0.38 -0.75 4.35 3.87 1a0iA1 LEU 207 HB2 -0.09 -0.01 0.08 -0.04 1.64 1.58 1a0iA1 LEU 207 HB3 -0.04 0.11 0.11 -0.04 1.64 1.78 1a0iA1 LEU 207 HG -0.21 -0.00 -0.30 -0.04 1.64 1.09 1a0iA1 LEU 207 HD13 -0.60 -0.01 -0.02 -0.04 0.93 0.26 1a0iA1 LEU 207 HD23 -0.10 -0.01 -0.12 -0.04 0.89 0.62 1a0iA1 TYR 208 H 0.07 0.55 -0.13 -0.55 8.29 8.23 1a0iA1 TYR 208 HA -0.10 0.03 0.29 -0.75 4.56 4.03 1a0iA1 TYR 208 HB2 -0.13 -0.04 0.03 -0.04 3.06 2.87 1a0iA1 TYR 208 HB3 -0.15 0.06 0.15 -0.04 2.98 3.00 1a0iA1 TYR 208 HD2 -0.17 -0.04 -0.02 -0.04 7.15 6.87 1a0iA1 TYR 208 HE2 -0.12 0.04 -0.07 -0.04 6.85 6.66 1a0iA1 GLU 209 H -0.13 0.62 -0.04 -0.55 8.60 8.50 1a0iA1 GLU 209 HA -0.58 0.03 0.43 -0.75 4.29 3.41 1a0iA1 GLU 209 HB2 -0.17 -0.06 0.06 -0.04 2.09 1.88 1a0iA1 GLU 209 HB3 -0.18 -0.03 0.09 -0.04 1.99 1.84 1a0iA1 GLU 209 HG2 -0.05 0.27 0.14 -0.04 2.34 2.67 1a0iA1 GLU 209 HG3 -0.08 0.04 -0.05 -0.04 2.34 2.20 1a0iA1 GLN 210 H -0.12 0.57 -0.14 -0.55 8.47 8.24 1a0iA1 GLN 210 HA -0.09 -0.03 0.46 -0.75 4.36 3.94 1a0iA1 GLN 210 HB2 -0.09 0.05 0.15 -0.04 2.15 2.23 1a0iA1 GLN 210 HB3 -0.12 0.16 0.17 -0.04 2.02 2.18 1a0iA1 GLN 210 HG2 -0.07 0.01 -0.11 -0.04 2.40 2.19 1a0iA1 GLN 210 HG3 -0.06 -0.06 0.04 -0.04 2.39 2.28 1a0iA1 GLN 210 HE21 -0.13 -0.03 -0.03 -0.04 6.97 6.74 1a0iA1 GLN 210 HE22 -0.16 0.03 0.00 -0.04 7.69 7.52 1a0iA1 LYS 211 H -0.14 0.59 -0.21 -0.55 8.42 8.10 1a0iA1 LYS 211 HA -0.00 0.01 0.29 -0.75 4.32 3.86 1a0iA1 LYS 211 HB2 -0.06 0.13 0.10 -0.04 1.87 2.01 1a0iA1 LYS 211 HB3 0.10 -0.01 -0.03 -0.04 1.79 1.81 1a0iA1 LYS 211 HG2 -0.03 -0.05 -0.05 -0.04 1.46 1.28 1a0iA1 LYS 211 HG3 0.25 -0.03 -0.00 -0.04 1.46 1.64 1a0iA1 LYS 211 HD2 -0.10 -0.10 -0.16 -0.04 1.69 1.29 1a0iA1 LYS 211 HD3 -0.24 0.07 -0.05 -0.04 1.68 1.42 1a0iA1 LYS 211 HE2 -0.57 -0.03 -0.07 -0.04 2.99 2.28 1a0iA1 LYS 211 HE3 -0.07 -0.02 -0.07 -0.04 2.99 2.78 1a0iA1 ARG 212 H -0.31 0.41 -0.02 -0.55 8.46 7.99 1a0iA1 ARG 212 HA -0.14 0.41 0.58 -0.75 4.34 4.43 1a0iA1 ARG 212 HB2 -0.36 -0.04 0.06 -0.04 1.90 1.53 1a0iA1 ARG 212 HB3 -0.20 -0.02 -0.24 -0.04 1.80 1.30 1a0iA1 ARG 212 HG2 -1.02 0.03 -0.09 -0.04 1.67 0.56 1a0iA1 ARG 212 HG3 -0.49 -0.05 -0.03 -0.04 1.67 1.06 1a0iA1 ARG 212 HD2 -0.07 0.12 0.02 -0.04 3.22 3.25 1a0iA1 ARG 212 HD3 0.09 0.01 -0.10 -0.04 3.22 3.19 1a0iA1 ALA 213 H -0.17 0.64 -0.21 -0.55 8.40 8.11 1a0iA1 ALA 213 HA -0.12 -0.03 0.26 -0.75 4.34 3.69 1a0iA1 ALA 213 HB3 -0.10 0.05 0.10 -0.04 1.41 1.42 1a0iA1 GLU 214 H -0.17 0.28 -0.67 -0.55 8.60 7.50 1a0iA1 GLU 214 HA -0.14 0.15 0.97 -0.75 4.29 4.51 1a0iA1 GLU 214 HB2 -0.59 -0.03 0.12 -0.04 2.09 1.56 1a0iA1 GLU 214 HB3 -0.16 -0.06 0.17 -0.04 1.99 1.91 1a0iA1 GLU 214 HG2 -0.08 0.03 -0.12 -0.04 2.34 2.13 1a0iA1 GLU 214 HG3 -0.09 0.03 0.03 -0.04 2.34 2.27 1a0iA1 GLY 215 H -0.15 0.51 -0.17 -0.55 8.43 8.08 1a0iA1 GLY 215 HA2 -0.08 -0.04 0.39 -0.51 4.01 3.77 1a0iA1 GLY 215 HA3 -0.09 -0.06 0.31 -0.51 4.01 3.66 1a0iA1 HIS 216 H -0.21 0.55 -0.09 -0.55 8.41 8.12 1a0iA1 HIS 216 HA 0.06 0.11 0.92 -0.75 4.63 4.97 1a0iA1 HIS 216 HB2 -0.06 -0.02 -0.02 -0.04 3.26 3.12 1a0iA1 HIS 216 HB3 -0.08 -0.03 0.07 -0.04 3.20 3.10 1a0iA1 HIS 216 HD2 0.09 -0.03 0.01 -0.04 6.97 7.00 1a0iA1 HIS 216 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 1a0iA1 GLU 217 H 0.07 0.15 0.09 -0.55 8.60 8.36 1a0iA1 GLU 217 HA 0.02 0.19 0.36 -0.75 4.29 4.10 1a0iA1 GLU 217 HB2 0.04 -0.02 0.10 -0.04 2.09 2.17 1a0iA1 GLU 217 HB3 0.03 0.02 0.17 -0.04 1.99 2.16 1a0iA1 GLU 217 HG2 0.08 0.04 -0.05 -0.04 2.34 2.37 1a0iA1 GLU 217 HG3 0.03 -0.01 0.02 -0.04 2.34 2.34 1a0iA1 GLY 218 H 0.05 0.18 -0.41 -0.55 8.43 7.70 1a0iA1 GLY 218 HA2 0.23 0.13 0.41 -0.51 4.01 4.28 1a0iA1 GLY 218 HA3 0.05 0.06 0.44 -0.51 4.01 4.04 1a0iA1 LEU 219 H 0.01 0.40 0.21 -0.55 8.37 8.45 1a0iA1 LEU 219 HA -0.09 0.17 0.91 -0.75 4.35 4.59 1a0iA1 LEU 219 HB2 0.00 -0.14 -0.08 -0.04 1.64 1.38 1a0iA1 LEU 219 HB3 -0.03 0.11 -0.02 -0.04 1.64 1.67 1a0iA1 LEU 219 HG 0.15 -0.02 -0.20 -0.04 1.64 1.53 1a0iA1 LEU 219 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.72 1a0iA1 LEU 219 HD23 -0.03 0.05 -0.27 -0.04 0.89 0.60 1a0iA1 ILE 220 H -0.15 0.57 0.06 -0.55 8.25 8.18 1a0iA1 ILE 220 HA -0.07 0.27 0.88 -0.75 4.18 4.50 1a0iA1 ILE 220 HB -0.35 -0.00 0.06 -0.04 1.89 1.55 1a0iA1 ILE 220 HG12 -0.16 -0.09 -0.40 -0.04 1.49 0.79 1a0iA1 ILE 220 HG13 -0.26 0.02 -0.08 -0.04 1.21 0.84 1a0iA1 ILE 220 HG23 -0.42 -0.00 -0.18 -0.04 0.93 0.28 1a0iA1 ILE 220 HD13 -0.08 0.01 -0.09 -0.04 0.88 0.69 1a0iA1 VAL 221 H 0.07 0.62 0.20 -0.55 8.24 8.58 1a0iA1 VAL 221 HA -0.01 0.17 0.80 -0.75 4.13 4.34 1a0iA1 VAL 221 HB 0.24 -0.08 0.10 -0.04 2.12 2.34 1a0iA1 VAL 221 HG13 0.04 -0.00 -0.15 -0.04 0.97 0.82 1a0iA1 VAL 221 HG23 0.05 -0.01 -0.09 -0.04 0.95 0.86 1a0iA1 LYS 222 H -0.09 0.72 0.28 -0.55 8.42 8.78 1a0iA1 LYS 222 HA -0.08 0.21 1.10 -0.75 4.32 4.79 1a0iA1 LYS 222 HB2 -0.24 -0.07 0.05 -0.04 1.87 1.57 1a0iA1 LYS 222 HB3 -0.31 0.07 -0.03 -0.04 1.79 1.48 1a0iA1 LYS 222 HG2 -1.36 -0.01 -0.18 -0.04 1.46 -0.13 1a0iA1 LYS 222 HG3 -0.56 0.07 -0.31 -0.04 1.46 0.62 1a0iA1 LYS 222 HD2 -0.52 -0.03 -0.09 -0.04 1.69 1.01 1a0iA1 LYS 222 HD3 -1.01 0.04 -0.07 -0.04 1.68 0.60 1a0iA1 LYS 222 HE2 -2.66 0.00 -0.10 -0.04 2.99 0.19 1a0iA1 LYS 222 HE3 -0.97 -0.02 -0.11 -0.04 2.99 1.85 1a0iA1 ASP 223 H 0.18 0.82 0.36 -0.55 8.40 9.21 1a0iA1 ASP 223 HA 0.12 0.09 0.65 -0.75 4.63 4.74 1a0iA1 ASP 223 HB2 0.46 0.01 0.21 -0.04 2.71 3.35 1a0iA1 ASP 223 HB3 0.14 0.06 0.33 -0.04 2.70 3.19 1a0iA1 PRO 224 HA -0.05 0.03 0.41 -0.51 4.44 4.31 1a0iA1 PRO 224 HB2 -0.28 0.06 0.02 -0.04 2.28 2.03 1a0iA1 PRO 224 HB3 -0.47 0.00 0.04 -0.04 2.02 1.55 1a0iA1 PRO 224 HG2 -0.29 0.03 0.06 -0.04 2.03 1.80 1a0iA1 PRO 224 HG3 -0.95 0.12 -0.14 -0.04 2.03 1.02 1a0iA1 PRO 224 HD2 -0.11 0.08 0.34 -0.04 3.68 3.95 1a0iA1 PRO 224 HD3 -0.23 0.08 0.41 -0.04 3.65 3.87 1a0iA1 MET 225 H 0.00 0.07 -0.40 -0.55 8.47 7.59 1a0iA1 MET 225 HA 0.03 0.10 0.64 -0.75 4.52 4.54 1a0iA1 MET 225 HB2 0.03 0.01 -0.05 -0.04 2.15 2.09 1a0iA1 MET 225 HB3 0.03 0.02 0.09 -0.04 2.03 2.14 1a0iA1 MET 225 HG2 -0.02 -0.10 -0.04 -0.04 2.63 2.43 1a0iA1 MET 225 HG3 0.02 0.12 -0.04 -0.04 2.56 2.62 1a0iA1 MET 225 HE3 0.04 0.01 0.01 -0.04 2.10 2.12 1a0iA1 CYS 226 H 0.08 0.36 -0.13 -0.55 8.50 8.27 1a0iA1 CYS 226 HA 0.05 0.05 0.64 -0.75 4.58 4.56 1a0iA1 CYS 226 HB2 0.09 -0.13 0.21 -0.04 2.97 3.11 1a0iA1 CYS 226 HB3 0.20 0.08 0.17 -0.04 2.97 3.37 1a0iA1 ILE 227 H 0.01 0.08 0.11 -0.55 8.25 7.90 1a0iA1 ILE 227 HA 0.10 0.19 0.61 -0.75 4.18 4.32 1a0iA1 ILE 227 HB 0.03 0.13 0.15 -0.04 1.89 2.16 1a0iA1 ILE 227 HG12 -0.05 -0.06 -0.01 -0.04 1.49 1.33 1a0iA1 ILE 227 HG13 -0.11 0.01 -0.43 -0.04 1.21 0.65 1a0iA1 ILE 227 HG23 0.02 -0.02 -0.11 -0.04 0.93 0.78 1a0iA1 ILE 227 HD13 -0.05 0.01 -0.21 -0.04 0.88 0.59 1a0iA1 TYR 228 H 0.16 0.41 0.27 -0.55 8.29 8.58 1a0iA1 TYR 228 HA 0.08 0.05 0.63 -0.75 4.56 4.56 1a0iA1 TYR 228 HB2 0.13 0.01 0.13 -0.04 3.06 3.29 1a0iA1 TYR 228 HB3 0.00 -0.06 0.28 -0.04 2.98 3.17 1a0iA1 TYR 228 HD2 0.11 -0.05 -0.15 -0.04 7.15 7.03 1a0iA1 TYR 228 HE2 0.16 0.06 -0.07 -0.04 6.85 6.95 1a0iA1 LYS 229 H -1.58 0.15 0.16 -0.55 8.42 6.60 1a0iA1 LYS 229 HA -0.47 0.07 0.58 -0.75 4.32 3.75 1a0iA1 LYS 229 HB2 -2.13 0.01 -0.08 -0.04 1.87 -0.37 1a0iA1 LYS 229 HB3 -0.73 0.00 0.01 -0.04 1.79 1.03 1a0iA1 LYS 229 HG2 -0.42 -0.04 -0.13 -0.04 1.46 0.83 1a0iA1 LYS 229 HG3 -0.69 0.15 -0.11 -0.04 1.46 0.77 1a0iA1 LYS 229 HD2 -0.65 0.04 -0.09 -0.04 1.69 0.95 1a0iA1 LYS 229 HD3 -0.42 -0.02 -0.03 -0.04 1.68 1.17 1a0iA1 LYS 229 HE2 -0.19 -0.07 -0.00 -0.04 2.99 2.69 1a0iA1 LYS 229 HE3 -0.15 -0.05 0.05 -0.04 2.99 2.80 1a0iA1 ARG 230 H -0.40 0.13 0.08 -0.55 8.46 7.72 1a0iA1 ARG 230 HA -0.24 0.18 0.65 -0.75 4.34 4.18 1a0iA1 ARG 230 HB2 -0.15 -0.10 0.08 -0.04 1.90 1.69 1a0iA1 ARG 230 HB3 -0.09 0.17 -0.01 -0.04 1.80 1.82 1a0iA1 ARG 230 HG2 -0.12 -0.30 -0.23 -0.04 1.67 0.98 1a0iA1 ARG 230 HG3 -0.07 0.45 -0.22 -0.04 1.67 1.79 1a0iA1 ARG 230 HD2 0.10 -0.07 -0.37 -0.04 3.22 2.83 1a0iA1 ARG 230 HD3 0.05 -0.02 -0.18 -0.04 3.22 3.03 1a0iA1 GLY 231 H -0.14 0.56 -0.15 -0.55 8.43 8.16 1a0iA1 GLY 231 HA2 -0.07 0.03 0.30 -0.51 4.01 3.75 1a0iA1 GLY 231 HA3 -0.11 0.12 0.66 -0.51 4.01 4.18 1a0iA1 LYS 232 H -0.06 0.10 0.10 -0.55 8.42 8.01 1a0iA1 LYS 232 HA -0.03 0.31 0.52 -0.75 4.32 4.37 1a0iA1 LYS 232 HB2 -0.03 -0.05 0.13 -0.04 1.87 1.88 1a0iA1 LYS 232 HB3 -0.04 -0.04 0.19 -0.04 1.79 1.86 1a0iA1 LYS 232 HG2 -0.02 -0.06 -0.13 -0.04 1.46 1.20 1a0iA1 LYS 232 HG3 -0.01 0.13 -0.16 -0.04 1.46 1.37 1a0iA1 LYS 232 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1a0iA1 LYS 232 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.58 1a0iA1 LYS 232 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1a0iA1 LYS 232 HE3 0.00 -0.06 -0.00 -0.04 2.99 2.90 1a0iA1 LYS 233 H -0.01 0.47 0.29 -0.55 8.42 8.63 1a0iA1 LYS 233 HA -0.11 0.07 0.62 -0.75 4.32 4.15 1a0iA1 LYS 233 HB2 -0.45 -0.02 -0.11 -0.04 1.87 1.25 1a0iA1 LYS 233 HB3 -0.24 -0.07 0.09 -0.04 1.79 1.53 1a0iA1 LYS 233 HG2 -0.20 0.03 -1.08 -0.04 1.46 0.17 1a0iA1 LYS 233 HG3 -0.37 -0.03 -0.31 -0.04 1.46 0.70 1a0iA1 LYS 233 HD2 -0.19 -0.08 -0.02 -0.04 1.69 1.36 1a0iA1 LYS 233 HD3 -0.14 -0.06 0.05 -0.04 1.68 1.50 1a0iA1 LYS 233 HE2 -0.11 -0.09 0.01 -0.04 2.99 2.76 1a0iA1 LYS 233 HE3 -0.11 0.03 -0.04 -0.04 2.99 2.82 1a0iA1 SER 234 H -0.12 0.13 0.16 -0.55 8.46 8.08 1a0iA1 SER 234 HA -0.40 0.04 0.58 -0.75 4.49 3.96 1a0iA1 SER 234 HB2 -0.05 0.02 0.14 -0.04 3.95 4.03 1a0iA1 SER 234 HB3 -0.08 0.03 0.12 -0.04 3.93 3.96 1a0iA1 GLY 235 H -1.72 0.17 0.10 -0.55 8.43 6.43 1a0iA1 GLY 235 HA2 -0.68 -0.05 0.38 -0.51 4.01 3.15 1a0iA1 GLY 235 HA3 -0.20 0.25 0.80 -0.51 4.01 4.34 1a0iA1 TRP 236 H -0.53 0.38 0.06 -0.55 7.97 7.33 1a0iA1 TRP 236 HA -0.45 0.26 0.85 -0.75 4.62 4.52 1a0iA1 TRP 236 HB2 -0.90 0.03 0.02 -0.04 3.23 2.33 1a0iA1 TRP 236 HB3 -0.53 -0.00 -0.05 -0.04 3.23 2.61 1a0iA1 TRP 236 HD1 -0.50 0.05 -0.37 -0.04 7.22 6.36 1a0iA1 TRP 236 HE1 -0.20 0.05 -0.10 -0.04 10.20 9.90 1a0iA1 TRP 236 HE3 -0.57 -0.08 -0.18 -0.04 7.59 6.73 1a0iA1 TRP 236 HZ2 0.07 0.03 -0.06 -0.04 7.44 7.44 1a0iA1 TRP 236 HZ3 -0.22 0.06 -0.06 -0.04 7.13 6.86 1a0iA1 TRP 236 HH2 0.27 -0.02 -0.09 -0.04 7.19 7.31 1a0iA1 TRP 237 H 0.13 0.63 0.24 -0.55 7.97 8.43 1a0iA1 TRP 237 HA -0.01 0.37 0.84 -0.75 4.62 5.07 1a0iA1 TRP 237 HB2 -0.10 -0.05 0.00 -0.04 3.23 3.04 1a0iA1 TRP 237 HB3 -0.10 0.01 -0.22 -0.04 3.23 2.87 1a0iA1 TRP 237 HD1 -0.09 0.37 -0.13 -0.04 7.22 7.33 1a0iA1 TRP 237 HE1 -0.07 0.00 -0.02 -0.04 10.20 10.07 1a0iA1 TRP 237 HE3 -0.08 0.18 -0.26 -0.04 7.59 7.39 1a0iA1 TRP 237 HZ2 -0.04 0.03 -0.12 -0.04 7.44 7.27 1a0iA1 TRP 237 HZ3 -0.04 0.00 -0.05 -0.04 7.13 7.00 1a0iA1 TRP 237 HH2 -0.03 0.06 -0.04 -0.04 7.19 7.14 1a0iA1 LYS 238 H 0.16 0.68 0.23 -0.55 8.42 8.93 1a0iA1 LYS 238 HA 0.04 0.18 0.85 -0.75 4.32 4.63 1a0iA1 LYS 238 HB2 0.07 -0.09 0.18 -0.04 1.87 2.00 1a0iA1 LYS 238 HB3 0.03 0.02 -0.02 -0.04 1.79 1.78 1a0iA1 LYS 238 HG2 0.01 0.02 -0.07 -0.04 1.46 1.38 1a0iA1 LYS 238 HG3 0.00 -0.02 -0.07 -0.04 1.46 1.33 1a0iA1 LYS 238 HD2 0.02 0.03 -0.28 -0.04 1.69 1.42 1a0iA1 LYS 238 HD3 0.05 -0.01 -0.34 -0.04 1.68 1.34 1a0iA1 LYS 238 HE2 0.01 -0.01 -0.08 -0.04 2.99 2.87 1a0iA1 LYS 238 HE3 0.02 0.05 -0.10 -0.04 2.99 2.92 1a0iA1 MET 239 H 0.04 0.69 0.17 -0.55 8.47 8.82 1a0iA1 MET 239 HA 0.09 0.08 0.84 -0.75 4.52 4.77 1a0iA1 MET 239 HB2 0.16 -0.05 -0.02 -0.04 2.15 2.19 1a0iA1 MET 239 HB3 -0.06 -0.02 0.17 -0.04 2.03 2.07 1a0iA1 MET 239 HG2 -0.97 0.06 -0.03 -0.04 2.63 1.64 1a0iA1 MET 239 HG3 -0.76 -0.02 -0.02 -0.04 2.56 1.71 1a0iA1 MET 239 HE3 -0.72 -0.02 -0.12 -0.04 2.10 1.20 1a0iA1 LYS 240 H -0.06 0.31 -0.18 -0.55 8.42 7.94 1a0iA1 LYS 240 HA -0.03 0.25 0.71 -0.75 4.32 4.49 1a0iA1 LYS 240 HB2 0.00 -0.03 -0.12 -0.04 1.87 1.68 1a0iA1 LYS 240 HB3 -0.01 -0.13 -0.12 -0.04 1.79 1.49 1a0iA1 LYS 240 HG2 -0.01 0.05 -0.38 -0.04 1.46 1.07 1a0iA1 LYS 240 HG3 0.02 0.29 0.07 -0.04 1.46 1.80 1a0iA1 LYS 240 HD2 0.00 -0.03 -0.18 -0.04 1.69 1.44 1a0iA1 LYS 240 HD3 -0.00 -0.10 -0.14 -0.04 1.68 1.39 1a0iA1 LYS 240 HE2 -0.00 0.07 -0.04 -0.04 2.99 2.98 1a0iA1 LYS 240 HE3 -0.00 -0.07 -0.07 -0.04 2.99 2.81 1a0iA1 PRO 241 HA -0.08 0.06 0.28 -0.51 4.44 4.18 1a0iA1 PRO 241 HB2 -0.02 0.02 0.07 -0.04 2.28 2.31 1a0iA1 PRO 241 HB3 -0.01 -0.04 -0.28 -0.04 2.02 1.65 1a0iA1 PRO 241 HG2 0.09 0.06 -0.00 -0.04 2.03 2.13 1a0iA1 PRO 241 HG3 0.02 0.06 -0.08 -0.04 2.03 1.98 1a0iA1 PRO 241 HD2 0.04 0.16 0.19 -0.04 3.68 4.03 1a0iA1 PRO 241 HD3 0.09 0.14 0.17 -0.04 3.65 4.01 1a0iA1 GLU 242 H -0.10 0.22 0.36 -0.55 8.60 8.53 1a0iA1 GLU 242 HA -0.06 0.16 0.73 -0.75 4.29 4.36 1a0iA1 GLU 242 HB2 -0.04 0.03 0.15 -0.04 2.09 2.19 1a0iA1 GLU 242 HB3 -0.04 -0.05 0.10 -0.04 1.99 1.96 1a0iA1 GLU 242 HG2 -0.02 0.03 -0.05 -0.04 2.34 2.26 1a0iA1 GLU 242 HG3 -0.02 0.10 -0.32 -0.04 2.34 2.06 1a0iA1 ASN 243 H -0.28 0.38 0.29 -0.55 8.53 8.38 1a0iA1 ASN 243 HA -0.21 0.13 0.90 -0.75 4.76 4.83 1a0iA1 ASN 243 HB2 -1.39 -0.05 0.10 -0.04 2.88 1.51 1a0iA1 ASN 243 HB3 -0.65 0.03 0.04 -0.04 2.79 2.17 1a0iA1 ASN 243 HD21 -0.05 -0.03 0.02 -0.04 7.03 6.93 1a0iA1 ASN 243 HD22 -0.10 0.02 0.05 -0.04 7.74 7.67 1a0iA1 GLU 244 H -0.12 0.15 0.11 -0.55 8.60 8.19 1a0iA1 GLU 244 HA -0.07 0.15 0.79 -0.75 4.29 4.41 1a0iA1 GLU 244 HB2 -0.04 -0.03 0.02 -0.04 2.09 2.01 1a0iA1 GLU 244 HB3 -0.04 0.02 0.06 -0.04 1.99 1.98 1a0iA1 GLU 244 HG2 -0.06 0.03 -0.09 -0.04 2.34 2.17 1a0iA1 GLU 244 HG3 -0.05 -0.01 -0.06 -0.04 2.34 2.19 1a0iA1 ALA 245 H 0.03 0.51 0.32 -0.55 8.40 8.71 1a0iA1 ALA 245 HA 0.08 0.06 0.49 -0.75 4.34 4.21 1a0iA1 ALA 245 HB3 0.24 -0.01 -0.08 -0.04 1.41 1.52 1a0iA1 ASP 246 H 0.07 0.11 0.22 -0.55 8.40 8.24 1a0iA1 ASP 246 HA 0.05 0.47 1.29 -0.75 4.63 5.68 1a0iA1 ASP 246 HB2 0.04 -0.04 0.06 -0.04 2.71 2.73 1a0iA1 ASP 246 HB3 0.05 0.14 0.20 -0.04 2.70 3.04 1a0iA1 GLY 247 H 0.06 0.40 0.38 -0.55 8.43 8.72 1a0iA1 GLY 247 HA2 0.04 -0.01 0.39 -0.51 4.01 3.92 1a0iA1 GLY 247 HA3 0.05 0.16 0.63 -0.51 4.01 4.35 1a0iA1 ILE 248 H 0.05 0.34 0.28 -0.55 8.25 8.37 1a0iA1 ILE 248 HA 0.10 0.14 1.06 -0.75 4.18 4.72 1a0iA1 ILE 248 HB 0.06 0.15 -0.13 -0.04 1.89 1.93 1a0iA1 ILE 248 HG12 0.03 -0.06 -0.01 -0.04 1.49 1.42 1a0iA1 ILE 248 HG13 0.04 -0.06 -0.50 -0.04 1.21 0.65 1a0iA1 ILE 248 HG23 0.04 -0.01 -0.03 -0.04 0.93 0.88 1a0iA1 ILE 248 HD13 0.03 -0.02 0.01 -0.04 0.88 0.86 1a0iA1 ILE 249 H 0.11 0.87 0.13 -0.55 8.25 8.81 1a0iA1 ILE 249 HA 0.03 0.17 0.71 -0.75 4.18 4.34 1a0iA1 ILE 249 HB -0.25 -0.03 0.07 -0.04 1.89 1.64 1a0iA1 ILE 249 HG12 -0.28 0.07 -0.08 -0.04 1.49 1.16 1a0iA1 ILE 249 HG13 -0.01 -0.14 -0.27 -0.04 1.21 0.76 1a0iA1 ILE 249 HG23 -0.14 0.10 -0.02 -0.04 0.93 0.83 1a0iA1 ILE 249 HD13 -0.16 -0.13 -0.10 -0.04 0.88 0.45 1a0iA1 GLN 250 H 0.04 0.55 0.21 -0.55 8.47 8.73 1a0iA1 GLN 250 HA 0.04 -0.08 0.51 -0.75 4.36 4.07 1a0iA1 GLN 250 HB2 0.04 -0.01 0.19 -0.04 2.15 2.32 1a0iA1 GLN 250 HB3 0.04 0.14 -0.13 -0.04 2.02 2.03 1a0iA1 GLN 250 HG2 0.04 0.03 -0.23 -0.04 2.40 2.20 1a0iA1 GLN 250 HG3 0.04 -0.03 -0.07 -0.04 2.39 2.29 1a0iA1 GLN 250 HE21 0.02 0.02 -0.02 -0.04 6.97 6.95 1a0iA1 GLN 250 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.66 1a0iA1 GLY 251 H 0.06 0.24 0.18 -0.55 8.43 8.36 1a0iA1 GLY 251 HA2 0.08 0.08 0.41 -0.51 4.01 4.07 1a0iA1 GLY 251 HA3 0.07 0.16 0.53 -0.51 4.01 4.26 1a0iA1 LEU 252 H 0.06 0.40 0.16 -0.55 8.37 8.44 1a0iA1 LEU 252 HA -0.04 0.27 0.75 -0.75 4.35 4.59 1a0iA1 LEU 252 HB2 0.02 -0.08 0.02 -0.04 1.64 1.55 1a0iA1 LEU 252 HB3 -0.43 -0.00 -0.09 -0.04 1.64 1.08 1a0iA1 LEU 252 HG -0.48 0.07 -0.04 -0.04 1.64 1.14 1a0iA1 LEU 252 HD13 0.20 0.01 -0.15 -0.04 0.93 0.95 1a0iA1 LEU 252 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 1a0iA1 VAL 253 H -0.26 0.64 -0.03 -0.55 8.24 8.05 1a0iA1 VAL 253 HA 0.01 0.14 0.77 -0.75 4.13 4.30 1a0iA1 VAL 253 HB -0.02 0.04 -0.20 -0.04 2.12 1.90 1a0iA1 VAL 253 HG13 -0.12 -0.02 -0.52 -0.04 0.97 0.27 1a0iA1 VAL 253 HG23 -0.02 -0.01 -0.28 -0.04 0.95 0.60 1a0iA1 TRP 254 H 0.19 0.14 -0.03 -0.55 7.97 7.72 1a0iA1 TRP 254 HA -0.08 0.10 0.66 -0.75 4.62 4.55 1a0iA1 TRP 254 HB2 -0.04 0.00 0.06 -0.04 3.23 3.21 1a0iA1 TRP 254 HB3 -0.07 0.14 -0.17 -0.04 3.23 3.09 1a0iA1 TRP 254 HD1 -0.05 0.05 -0.09 -0.04 7.22 7.09 1a0iA1 TRP 254 HE1 -0.08 0.02 -0.07 -0.04 10.20 10.03 1a0iA1 TRP 254 HE3 -0.16 -0.01 -0.02 -0.04 7.59 7.36 1a0iA1 TRP 254 HZ2 -0.08 0.03 -0.05 -0.04 7.44 7.29 1a0iA1 TRP 254 HZ3 -0.06 0.05 0.09 -0.04 7.13 7.17 1a0iA1 TRP 254 HH2 0.22 0.06 -0.02 -0.04 7.19 7.42 1a0iA1 GLY 255 H 0.18 0.13 -0.14 -0.55 8.43 8.05 1a0iA1 GLY 255 HA2 0.05 -0.02 0.24 -0.51 4.01 3.77 1a0iA1 GLY 255 HA3 0.12 0.16 0.17 -0.51 4.01 3.95 1a0iA1 THR 256 H 0.04 0.11 0.02 -0.55 8.28 7.90 1a0iA1 THR 256 HA 0.05 -0.01 0.48 -0.75 4.39 4.15 1a0iA1 THR 256 HB 0.02 0.01 -0.03 -0.04 4.32 4.29 1a0iA1 THR 256 HG23 0.02 0.03 -0.13 -0.04 1.22 1.11 1a0iA1 LYS 257 H 0.05 0.18 0.24 -0.55 8.42 8.33 1a0iA1 LYS 257 HA 0.03 0.23 0.55 -0.75 4.32 4.37 1a0iA1 LYS 257 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 1a0iA1 LYS 257 HB3 0.04 0.07 0.09 -0.04 1.79 1.96 1a0iA1 LYS 257 HG2 0.01 0.01 0.03 -0.04 1.46 1.47 1a0iA1 LYS 257 HG3 0.01 -0.09 -0.09 -0.04 1.46 1.25 1a0iA1 LYS 257 HD2 -0.02 0.01 -0.07 -0.04 1.69 1.57 1a0iA1 LYS 257 HD3 -0.04 0.02 -0.02 -0.04 1.68 1.61 1a0iA1 LYS 257 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.89 1a0iA1 LYS 257 HE3 -0.01 -0.04 -0.10 -0.04 2.99 2.80 1a0iA1 GLY 258 H 0.02 0.05 -0.23 -0.55 8.43 7.72 1a0iA1 GLY 258 HA2 0.00 0.18 0.87 -0.51 4.01 4.55 1a0iA1 GLY 258 HA3 0.01 0.01 0.35 -0.51 4.01 3.86 1a0iA1 LEU 259 H 0.01 0.25 -0.20 -0.55 8.37 7.88 1a0iA1 LEU 259 HA 0.01 0.02 0.18 -0.75 4.35 3.81 1a0iA1 LEU 259 HB2 0.01 0.00 -0.54 -0.04 1.64 1.07 1a0iA1 LEU 259 HB3 0.01 0.03 0.30 -0.04 1.64 1.94 1a0iA1 LEU 259 HG 0.01 -0.01 0.05 -0.04 1.64 1.65 1a0iA1 LEU 259 HD13 0.01 0.00 -0.04 -0.04 0.93 0.85 1a0iA1 LEU 259 HD23 0.01 -0.01 0.02 -0.04 0.89 0.86 1a0iA1 ALA 260 H 0.01 0.24 -0.05 -0.55 8.40 8.05 1a0iA1 ALA 260 HA 0.01 -0.04 0.41 -0.75 4.34 3.97 1a0iA1 ALA 260 HB3 0.01 0.04 -0.00 -0.04 1.41 1.41 1a0iA1 ASN 261 H 0.00 0.13 0.10 -0.55 8.53 8.22 1a0iA1 ASN 261 HA 0.01 0.04 0.43 -0.75 4.76 4.48 1a0iA1 ASN 261 HB2 -0.01 -0.08 0.06 -0.04 2.88 2.81 1a0iA1 ASN 261 HB3 -0.01 0.05 -0.18 -0.04 2.79 2.61 1a0iA1 ASN 261 HD21 -0.01 0.03 0.03 -0.04 7.03 7.04 1a0iA1 ASN 261 HD22 -0.01 -0.06 0.09 -0.04 7.74 7.72 1a0iA1 GLU 262 H 0.02 0.04 -0.43 -0.55 8.60 7.68 1a0iA1 GLU 262 HA 0.03 0.12 0.81 -0.75 4.29 4.51 1a0iA1 GLU 262 HB2 0.02 -0.16 0.05 -0.04 2.09 1.97 1a0iA1 GLU 262 HB3 0.04 0.10 0.01 -0.04 1.99 2.10 1a0iA1 GLU 262 HG2 -0.03 0.05 -0.02 -0.04 2.34 2.30 1a0iA1 GLU 262 HG3 -0.01 0.07 -0.09 -0.04 2.34 2.27 1a0iA1 GLY 263 H 0.08 0.16 0.14 -0.55 8.43 8.26 1a0iA1 GLY 263 HA2 0.10 0.20 0.73 -0.51 4.01 4.54 1a0iA1 GLY 263 HA3 0.10 0.03 0.27 -0.51 4.01 3.90 1a0iA1 LYS 264 H 0.14 0.16 0.02 -0.55 8.42 8.19 1a0iA1 LYS 264 HA 0.75 0.05 0.43 -0.75 4.32 4.80 1a0iA1 LYS 264 HB2 0.19 -0.06 -0.10 -0.04 1.87 1.86 1a0iA1 LYS 264 HB3 0.28 0.00 -0.04 -0.04 1.79 1.99 1a0iA1 LYS 264 HG2 0.58 -0.03 0.07 -0.04 1.46 2.03 1a0iA1 LYS 264 HG3 0.27 0.31 -0.17 -0.04 1.46 1.83 1a0iA1 LYS 264 HD2 0.21 -0.03 -0.10 -0.04 1.69 1.72 1a0iA1 LYS 264 HD3 0.28 -0.04 -0.06 -0.04 1.68 1.83 1a0iA1 LYS 264 HE2 0.35 -0.01 -0.04 -0.04 2.99 3.26 1a0iA1 LYS 264 HE3 0.66 0.01 -0.02 -0.04 2.99 3.59 1a0iA1 VAL 265 H -0.36 0.05 0.10 -0.55 8.24 7.48 1a0iA1 VAL 265 HA -0.39 0.05 0.60 -0.75 4.13 3.64 1a0iA1 VAL 265 HB -1.62 -0.04 0.07 -0.04 2.12 0.48 1a0iA1 VAL 265 HG13 -0.30 0.02 -0.06 -0.04 0.97 0.59 1a0iA1 VAL 265 HG23 -0.56 0.03 -0.10 -0.04 0.95 0.28 1a0iA1 ILE 266 H -0.23 0.33 0.14 -0.55 8.25 7.93 1a0iA1 ILE 266 HA -0.17 0.09 0.48 -0.75 4.18 3.83 1a0iA1 ILE 266 HB -0.10 -0.08 0.05 -0.04 1.89 1.71 1a0iA1 ILE 266 HG12 -0.09 0.03 -0.62 -0.04 1.49 0.77 1a0iA1 ILE 266 HG13 -0.12 0.02 -0.50 -0.04 1.21 0.56 1a0iA1 ILE 266 HG23 -0.04 0.10 -0.08 -0.04 0.93 0.87 1a0iA1 ILE 266 HD13 -0.03 -0.04 -0.21 -0.04 0.88 0.56 1a0iA1 GLY 267 H -0.48 0.29 -0.01 -0.55 8.43 7.68 1a0iA1 GLY 267 HA2 -0.70 0.05 0.31 -0.51 4.01 3.15 1a0iA1 GLY 267 HA3 -0.31 0.20 0.61 -0.51 4.01 4.00 1a0iA1 PHE 268 H -0.21 0.56 0.17 -0.55 8.34 8.31 1a0iA1 PHE 268 HA -0.16 0.11 1.09 -0.75 4.62 4.91 1a0iA1 PHE 268 HB2 -0.11 -0.02 -0.09 -0.04 3.15 2.88 1a0iA1 PHE 268 HB3 -0.10 0.09 0.03 -0.04 3.06 3.04 1a0iA1 PHE 268 HD2 -0.40 0.07 -0.02 -0.04 7.28 6.89 1a0iA1 PHE 268 HE2 -1.36 -0.01 -0.12 -0.04 7.38 5.86 1a0iA1 PHE 268 HZ -2.44 0.02 -0.10 -0.04 7.32 4.76 1a0iA1 GLU 269 H 0.13 0.44 -0.28 -0.55 8.60 8.35 1a0iA1 GLU 269 HA 0.05 0.11 0.49 -0.75 4.29 4.19 1a0iA1 GLU 269 HB2 0.07 -0.19 -0.27 -0.04 2.09 1.66 1a0iA1 GLU 269 HB3 0.05 0.06 -0.26 -0.04 1.99 1.80 1a0iA1 GLU 269 HG2 0.04 -0.03 -0.20 -0.04 2.34 2.11 1a0iA1 GLU 269 HG3 0.05 0.04 -0.09 -0.04 2.34 2.29 1a0iA1 VAL 270 H 0.06 0.70 0.17 -0.55 8.24 8.62 1a0iA1 VAL 270 HA 0.06 0.28 0.94 -0.75 4.13 4.65 1a0iA1 VAL 270 HB 0.07 -0.01 -0.00 -0.04 2.12 2.14 1a0iA1 VAL 270 HG13 0.07 0.01 -0.41 -0.04 0.97 0.60 1a0iA1 VAL 270 HG23 0.14 -0.01 -0.42 -0.04 0.95 0.62 1a0iA1 LEU 271 H 0.04 0.51 0.17 -0.55 8.37 8.55 1a0iA1 LEU 271 HA 0.02 0.14 0.71 -0.75 4.35 4.47 1a0iA1 LEU 271 HB2 0.03 -0.01 0.04 -0.04 1.64 1.66 1a0iA1 LEU 271 HB3 0.03 -0.10 0.14 -0.04 1.64 1.68 1a0iA1 LEU 271 HG 0.02 -0.01 -0.06 -0.04 1.64 1.54 1a0iA1 LEU 271 HD13 0.02 0.02 -0.27 -0.04 0.93 0.67 1a0iA1 LEU 271 HD23 0.01 0.01 -0.15 -0.04 0.89 0.73 1a0iA1 LEU 272 H 0.01 0.83 0.35 -0.55 8.37 9.01 1a0iA1 LEU 272 HA 0.02 0.21 0.70 -0.75 4.35 4.52 1a0iA1 LEU 272 HB2 -0.01 0.29 0.20 -0.04 1.64 2.08 1a0iA1 LEU 272 HB3 -0.01 -0.23 0.02 -0.04 1.64 1.38 1a0iA1 LEU 272 HG -0.00 -0.04 0.07 -0.04 1.64 1.62 1a0iA1 LEU 272 HD13 0.02 0.09 -0.09 -0.04 0.93 0.90 1a0iA1 LEU 272 HD23 -0.07 -0.01 -0.06 -0.04 0.89 0.71 1a0iA1 GLU 273 H 0.02 0.20 0.12 -0.55 8.60 8.40 1a0iA1 GLU 273 HA 0.02 0.10 0.34 -0.75 4.29 4.00 1a0iA1 GLU 273 HB2 0.01 -0.05 0.13 -0.04 2.09 2.14 1a0iA1 GLU 273 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 1a0iA1 GLU 273 HG2 0.03 -0.02 0.07 -0.04 2.34 2.37 1a0iA1 GLU 273 HG3 0.03 0.03 0.05 -0.04 2.34 2.40 1a0iA1 SER 274 H 0.00 0.01 -0.24 -0.55 8.46 7.69 1a0iA1 SER 274 HA 0.00 0.13 0.41 -0.75 4.49 4.28 1a0iA1 SER 274 HB2 -0.01 0.06 0.04 -0.04 3.95 4.00 1a0iA1 SER 274 HB3 -0.00 0.01 0.05 -0.04 3.93 3.94 1a0iA1 GLY 275 H 0.00 0.55 -0.25 -0.55 8.43 8.18 1a0iA1 GLY 275 HA2 0.00 0.04 0.23 -0.51 4.01 3.77 1a0iA1 GLY 275 HA3 0.00 0.18 0.80 -0.51 4.01 4.47 1a0iA1 ARG 276 H -0.01 -0.05 -0.06 -0.55 8.46 7.79 1a0iA1 ARG 276 HA -0.01 0.15 0.52 -0.75 4.34 4.25 1a0iA1 ARG 276 HB2 -0.03 -0.12 0.05 -0.04 1.90 1.76 1a0iA1 ARG 276 HB3 -0.03 0.07 -0.14 -0.04 1.80 1.66 1a0iA1 ARG 276 HG2 -0.02 0.05 -0.11 -0.04 1.67 1.55 1a0iA1 ARG 276 HG3 -0.03 -0.04 -0.08 -0.04 1.67 1.47 1a0iA1 ARG 276 HD2 -0.06 0.22 -0.07 -0.04 3.22 3.27 1a0iA1 ARG 276 HD3 -0.07 -0.08 -0.04 -0.04 3.22 2.99 1a0iA1 LEU 277 H -0.00 0.21 0.17 -0.55 8.37 8.20 1a0iA1 LEU 277 HA 0.01 0.22 0.79 -0.75 4.35 4.61 1a0iA1 LEU 277 HB2 0.01 -0.01 0.17 -0.04 1.64 1.76 1a0iA1 LEU 277 HB3 0.02 -0.02 -0.01 -0.04 1.64 1.58 1a0iA1 LEU 277 HG 0.01 0.06 -0.22 -0.04 1.64 1.44 1a0iA1 LEU 277 HD13 0.01 0.00 -0.03 -0.04 0.93 0.88 1a0iA1 LEU 277 HD23 0.02 0.01 -0.15 -0.04 0.89 0.73 1a0iA1 VAL 278 H 0.02 0.80 0.21 -0.55 8.24 8.71 1a0iA1 VAL 278 HA -0.01 0.12 0.78 -0.75 4.13 4.27 1a0iA1 VAL 278 HB -0.02 -0.01 -0.11 -0.04 2.12 1.93 1a0iA1 VAL 278 HG13 0.03 0.04 -0.12 -0.04 0.97 0.88 1a0iA1 VAL 278 HG23 -0.02 0.00 -0.10 -0.04 0.95 0.79 1a0iA1 ASN 279 H 0.00 0.18 0.00 -0.55 8.53 8.17 1a0iA1 ASN 279 HA 0.02 0.34 1.05 -0.75 4.76 5.42 1a0iA1 ASN 279 HB2 0.00 -0.03 0.11 -0.04 2.88 2.92 1a0iA1 ASN 279 HB3 -0.00 -0.01 -0.08 -0.04 2.79 2.65 1a0iA1 ASN 279 HD21 0.02 0.02 -0.14 -0.04 7.03 6.89 1a0iA1 ASN 279 HD22 0.01 -0.01 -0.08 -0.04 7.74 7.62 1a0iA1 ALA 280 H 0.05 0.38 -0.05 -0.55 8.40 8.23 1a0iA1 ALA 280 HA 0.05 0.13 0.19 -0.75 4.34 3.96 1a0iA1 ALA 280 HB3 0.12 -0.01 -0.22 -0.04 1.41 1.26 1a0iA1 THR 281 H 0.02 0.44 0.13 -0.55 8.28 8.32 1a0iA1 THR 281 HA -0.10 0.22 1.19 -0.75 4.39 4.95 1a0iA1 THR 281 HB -0.07 0.06 0.08 -0.04 4.32 4.35 1a0iA1 THR 281 HG23 -0.07 -0.03 -0.45 -0.04 1.22 0.64 1a0iA1 ASN 282 H -0.01 0.08 0.14 -0.55 8.53 8.19 1a0iA1 ASN 282 HA -0.09 -0.00 0.30 -0.75 4.76 4.20 1a0iA1 ASN 282 HB2 0.03 0.05 0.05 -0.04 2.88 2.98 1a0iA1 ASN 282 HB3 -0.18 0.02 0.10 -0.04 2.79 2.69 1a0iA1 ASN 282 HD21 0.05 -0.03 0.04 -0.04 7.03 7.06 1a0iA1 ASN 282 HD22 -0.04 0.01 0.12 -0.04 7.74 7.78 1a0iA1 ILE 283 H -0.10 0.08 -0.16 -0.55 8.25 7.53 1a0iA1 ILE 283 HA -0.06 0.32 1.07 -0.75 4.18 4.76 1a0iA1 ILE 283 HB -0.11 -0.29 0.04 -0.04 1.89 1.50 1a0iA1 ILE 283 HG12 -0.14 0.30 -0.06 -0.04 1.49 1.55 1a0iA1 ILE 283 HG13 -0.15 -0.14 -0.18 -0.04 1.21 0.69 1a0iA1 ILE 283 HG23 0.07 0.15 0.03 -0.04 0.93 1.14 1a0iA1 ILE 283 HD13 -0.25 -0.04 -0.23 -0.04 0.88 0.32 1a0iA1 SER 284 H -0.10 0.11 0.14 -0.55 8.46 8.07 1a0iA1 SER 284 HA -0.11 0.47 0.02 -0.75 4.49 4.11 1a0iA1 SER 284 HB2 -0.10 0.07 0.12 -0.04 3.95 4.00 1a0iA1 SER 284 HB3 -0.08 0.14 0.19 -0.04 3.93 4.14 1a0iA1 ARG 285 H -0.14 -0.01 -0.15 -0.55 8.46 7.61 1a0iA1 ARG 285 HA -0.10 0.06 0.37 -0.75 4.34 3.92 1a0iA1 ARG 285 HB2 -0.09 0.50 0.29 -0.04 1.90 2.56 1a0iA1 ARG 285 HB3 -0.08 -0.02 0.42 -0.04 1.80 2.08 1a0iA1 ARG 285 HG2 -0.05 0.01 0.07 -0.04 1.67 1.65 1a0iA1 ARG 285 HG3 -0.06 -0.14 0.10 -0.04 1.67 1.53 1a0iA1 ARG 285 HD2 -0.04 -0.05 0.04 -0.04 3.22 3.13 1a0iA1 ARG 285 HD3 -0.06 -0.06 0.08 -0.04 3.22 3.13 1a0iA1 ALA 286 H -0.11 0.38 -0.50 -0.55 8.40 7.62 1a0iA1 ALA 286 HA -0.10 0.10 0.26 -0.75 4.34 3.85 1a0iA1 ALA 286 HB3 -0.10 0.03 0.07 -0.04 1.41 1.38 1a0iA1 LEU 287 H -0.20 0.02 -0.14 -0.55 8.37 7.50 1a0iA1 LEU 287 HA -0.52 0.11 0.41 -0.75 4.35 3.60 1a0iA1 LEU 287 HB2 -0.24 -0.08 0.13 -0.04 1.64 1.41 1a0iA1 LEU 287 HB3 -0.47 0.05 -0.04 -0.04 1.64 1.13 1a0iA1 LEU 287 HG -0.83 0.01 -0.00 -0.04 1.64 0.78 1a0iA1 LEU 287 HD13 -0.15 0.02 -0.01 -0.04 0.93 0.74 1a0iA1 LEU 287 HD23 0.11 0.03 -0.00 -0.04 0.89 0.99 1a0iA1 MET 288 H -0.25 -0.15 -0.34 -0.55 8.47 7.18 1a0iA1 MET 288 HA -0.24 0.20 0.45 -0.75 4.52 4.18 1a0iA1 MET 288 HB2 -0.13 0.03 0.20 -0.04 2.15 2.21 1a0iA1 MET 288 HB3 -0.09 0.06 -0.05 -0.04 2.03 1.90 1a0iA1 MET 288 HG2 -0.14 0.14 -0.05 -0.04 2.63 2.55 1a0iA1 MET 288 HG3 -0.16 -0.15 0.01 -0.04 2.56 2.22 1a0iA1 MET 288 HE3 -0.10 -0.00 0.03 -0.04 2.10 1.99 1a0iA1 ASP 289 H -0.12 0.65 -0.03 -0.55 8.40 8.35 1a0iA1 ASP 289 HA -0.02 -0.01 0.30 -0.75 4.63 4.15 1a0iA1 ASP 289 HB2 -0.06 0.09 0.11 -0.04 2.71 2.81 1a0iA1 ASP 289 HB3 -0.02 -0.03 0.07 -0.04 2.70 2.68 1a0iA1 GLU 290 H -0.17 0.38 -0.30 -0.55 8.60 7.96 1a0iA1 GLU 290 HA -0.01 0.01 0.47 -0.75 4.29 4.01 1a0iA1 GLU 290 HB2 -0.14 0.18 0.18 -0.04 2.09 2.27 1a0iA1 GLU 290 HB3 -0.27 0.04 0.19 -0.04 1.99 1.90 1a0iA1 GLU 290 HG2 0.07 -0.04 -0.01 -0.04 2.34 2.32 1a0iA1 GLU 290 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 1a0iA1 PHE 291 H -0.21 0.66 0.04 -0.55 8.34 8.28 1a0iA1 PHE 291 HA 0.07 -0.01 0.38 -0.75 4.62 4.30 1a0iA1 PHE 291 HB2 -0.24 0.22 0.15 -0.04 3.15 3.24 1a0iA1 PHE 291 HB3 -0.23 -0.10 -0.02 -0.04 3.06 2.67 1a0iA1 PHE 291 HD2 -0.32 -0.02 -0.11 -0.04 7.28 6.79 1a0iA1 PHE 291 HE2 -0.41 -0.01 -0.07 -0.04 7.38 6.84 1a0iA1 PHE 291 HZ -0.39 -0.00 -0.06 -0.04 7.32 6.82 1a0iA1 THR 292 H 0.03 0.58 -0.15 -0.55 8.28 8.19 1a0iA1 THR 292 HA 0.03 -0.02 0.50 -0.75 4.39 4.15 1a0iA1 THR 292 HB 0.07 0.08 0.03 -0.04 4.32 4.46 1a0iA1 THR 292 HG23 0.32 -0.03 -0.02 -0.04 1.22 1.44 1a0iA1 GLU 293 H 0.04 0.48 -0.09 -0.55 8.60 8.48 1a0iA1 GLU 293 HA -0.04 -0.02 0.40 -0.75 4.29 3.89 1a0iA1 GLU 293 HB2 0.03 0.20 0.27 -0.04 2.09 2.54 1a0iA1 GLU 293 HB3 0.02 -0.01 0.06 -0.04 1.99 2.02 1a0iA1 GLU 293 HG2 0.01 0.01 0.06 -0.04 2.34 2.38 1a0iA1 GLU 293 HG3 0.00 -0.04 0.06 -0.04 2.34 2.33 1a0iA1 THR 294 H 0.10 0.50 -0.12 -0.55 8.28 8.21 1a0iA1 THR 294 HA 0.02 -0.03 0.36 -0.75 4.39 4.00 1a0iA1 THR 294 HB 0.26 0.13 0.13 -0.04 4.32 4.81 1a0iA1 THR 294 HG23 -0.10 -0.02 0.01 -0.04 1.22 1.07 1a0iA1 VAL 295 H 0.10 0.57 -0.11 -0.55 8.24 8.25 1a0iA1 VAL 295 HA 0.10 0.03 0.53 -0.75 4.13 4.04 1a0iA1 VAL 295 HB 0.13 0.12 0.31 -0.04 2.12 2.63 1a0iA1 VAL 295 HG13 0.50 -0.02 -0.01 -0.04 0.97 1.40 1a0iA1 VAL 295 HG23 0.09 0.01 0.07 -0.04 0.95 1.08 1a0iA1 LYS 296 H -0.17 0.79 -0.02 -0.55 8.42 8.48 1a0iA1 LYS 296 HA -1.39 -0.09 0.15 -0.75 4.32 2.23 1a0iA1 LYS 296 HB2 -0.70 -0.03 0.04 -0.04 1.87 1.14 1a0iA1 LYS 296 HB3 -0.26 0.11 0.20 -0.04 1.79 1.80 1a0iA1 LYS 296 HG2 -0.20 -0.01 -0.10 -0.04 1.46 1.11 1a0iA1 LYS 296 HG3 -0.80 -0.05 0.05 -0.04 1.46 0.62 1a0iA1 LYS 296 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1a0iA1 LYS 296 HD3 -0.12 -0.01 -0.04 -0.04 1.68 1.47 1a0iA1 LYS 296 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1a0iA1 LYS 296 HE3 0.09 0.00 -0.01 -0.04 2.99 3.03 1a0iA1 GLU 297 H -0.08 0.61 -0.08 -0.55 8.60 8.50 1a0iA1 GLU 297 HA -0.00 0.02 0.32 -0.75 4.29 3.88 1a0iA1 GLU 297 HB2 -0.01 0.10 0.09 -0.04 2.09 2.23 1a0iA1 GLU 297 HB3 -0.00 0.03 0.06 -0.04 1.99 2.03 1a0iA1 GLU 297 HG2 0.01 -0.01 -0.03 -0.04 2.34 2.27 1a0iA1 GLU 297 HG3 0.02 -0.02 0.00 -0.04 2.34 2.30 1a0iA1 ALA 298 H -0.00 0.56 0.02 -0.55 8.40 8.44 1a0iA1 ALA 298 HA 0.02 0.02 0.37 -0.75 4.34 3.99 1a0iA1 ALA 298 HB3 0.01 0.03 0.14 -0.04 1.41 1.56 1a0iA1 THR 299 H 0.07 0.61 -0.07 -0.55 8.28 8.35 1a0iA1 THR 299 HA 0.12 0.02 0.39 -0.75 4.39 4.17 1a0iA1 THR 299 HB 0.30 0.15 0.06 -0.04 4.32 4.79 1a0iA1 THR 299 HG23 0.23 -0.08 0.05 -0.04 1.22 1.38 1a0iA1 LEU 300 H 0.08 0.38 -0.44 -0.55 8.37 7.84 1a0iA1 LEU 300 HA 0.21 -0.19 0.73 -0.75 4.35 4.35 1a0iA1 LEU 300 HB2 0.12 0.16 0.23 -0.04 1.64 2.10 1a0iA1 LEU 300 HB3 0.25 -0.06 0.23 -0.04 1.64 2.03 1a0iA1 LEU 300 HG 0.08 0.45 0.10 -0.04 1.64 2.24 1a0iA1 LEU 300 HD13 0.30 -0.02 -0.01 -0.04 0.93 1.16 1a0iA1 LEU 300 HD23 0.35 -0.01 -0.06 -0.04 0.89 1.13 1a0iA1 SER 301 H 0.09 0.54 -0.48 -0.55 8.46 8.07 1a0iA1 SER 301 HA 0.09 0.16 0.84 -0.75 4.49 4.83 1a0iA1 SER 301 HB2 0.05 0.08 0.14 -0.04 3.95 4.17 1a0iA1 SER 301 HB3 0.05 -0.02 0.24 -0.04 3.93 4.15 1a0iA1 GLN 302 H 0.14 -0.36 -0.56 -0.55 8.47 7.14 1a0iA1 GLN 302 HA 0.09 0.06 0.05 -0.75 4.36 3.80 1a0iA1 GLN 302 HB2 0.08 0.19 0.10 -0.04 2.15 2.48 1a0iA1 GLN 302 HB3 0.05 -0.02 -0.07 -0.04 2.02 1.93 1a0iA1 GLN 302 HG2 0.05 -0.03 0.07 -0.04 2.40 2.45 1a0iA1 GLN 302 HG3 0.06 0.20 0.25 -0.04 2.39 2.86 1a0iA1 GLN 302 HE21 0.06 0.32 0.03 -0.04 6.97 7.34 1a0iA1 GLN 302 HE22 0.06 0.03 0.01 -0.04 7.69 7.76 1a0iA1 TRP 303 H 0.23 -0.22 -0.10 -0.55 7.97 7.34 1a0iA1 TRP 303 HA 0.07 -0.04 0.38 -0.75 4.62 4.27 1a0iA1 TRP 303 HB2 0.03 0.04 0.17 -0.04 3.23 3.43 1a0iA1 TRP 303 HB3 0.03 0.12 0.37 -0.04 3.23 3.71 1a0iA1 TRP 303 HD1 0.02 0.01 0.01 -0.04 7.22 7.23 1a0iA1 TRP 303 HE1 0.02 -0.03 -0.05 -0.04 10.20 10.10 1a0iA1 TRP 303 HE3 0.06 -0.01 0.02 -0.04 7.59 7.62 1a0iA1 TRP 303 HZ2 0.03 -0.03 -0.03 -0.04 7.44 7.37 1a0iA1 TRP 303 HZ3 0.06 -0.02 -0.01 -0.04 7.13 7.12 1a0iA1 TRP 303 HH2 0.05 -0.02 -0.01 -0.04 7.19 7.16 1a0iA1 GLY 304 H -0.28 0.11 -0.30 -0.55 8.43 7.42 1a0iA1 GLY 304 HA2 -0.76 0.09 0.31 -0.51 4.01 3.15 1a0iA1 GLY 304 HA3 -0.27 0.05 0.30 -0.51 4.01 3.58 1a0iA1 PHE 305 H 0.02 0.18 -0.04 -0.55 8.34 7.94 1a0iA1 PHE 305 HA 0.02 -0.04 0.30 -0.75 4.62 4.14 1a0iA1 PHE 305 HB2 0.00 0.04 0.02 -0.04 3.15 3.18 1a0iA1 PHE 305 HB3 -0.09 0.19 0.35 -0.04 3.06 3.48 1a0iA1 PHE 305 HD2 0.10 0.00 -0.00 -0.04 7.28 7.34 1a0iA1 PHE 305 HE2 0.21 -0.01 -0.09 -0.04 7.38 7.45 1a0iA1 PHE 305 HZ 0.28 -0.04 -0.04 -0.04 7.32 7.48 1a0iA1 PHE 306 H -0.03 0.07 -0.06 -0.55 8.34 7.77 1a0iA1 PHE 306 HA -0.28 0.05 0.13 -0.75 4.62 3.77 1a0iA1 PHE 306 HB2 -0.44 -0.02 0.04 -0.04 3.15 2.69 1a0iA1 PHE 306 HB3 -0.73 -0.06 -0.15 -0.04 3.06 2.08 1a0iA1 PHE 306 HD2 -0.98 0.06 -0.08 -0.04 7.28 6.23 1a0iA1 PHE 306 HE2 -0.52 -0.00 0.01 -0.04 7.38 6.82 1a0iA1 PHE 306 HZ -0.41 0.06 0.02 -0.04 7.32 6.95 1a0iA1 ASP 315 HA 0.01 -0.05 0.10 -0.75 4.63 3.93 1a0iA1 ASP 315 HB2 0.01 0.01 0.08 -0.04 2.71 2.77 1a0iA1 ASP 315 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 1a0iA1 ALA 316 H 0.00 0.14 0.14 -0.55 8.40 8.13 1a0iA1 ALA 316 HA 0.02 0.16 0.78 -0.75 4.34 4.55 1a0iA1 ALA 316 HB3 0.01 0.01 0.04 -0.04 1.41 1.42 1a0iA1 CYS 317 H 0.03 0.24 0.18 -0.55 8.50 8.40 1a0iA1 CYS 317 HA 0.03 0.16 0.83 -0.75 4.58 4.84 1a0iA1 CYS 317 HB2 0.04 0.02 0.02 -0.04 2.97 3.01 1a0iA1 CYS 317 HB3 0.06 -0.00 0.02 -0.04 2.97 3.00 1a0iA1 THR 318 H 0.08 0.10 0.10 -0.55 8.28 8.01 1a0iA1 THR 318 HA 0.16 -0.02 0.42 -0.75 4.39 4.21 1a0iA1 THR 318 HB 0.19 -0.03 0.06 -0.04 4.32 4.50 1a0iA1 THR 318 HG23 0.39 0.02 -0.23 -0.04 1.22 1.36 1a0iA1 ILE 319 H 0.14 0.11 0.17 -0.55 8.25 8.11 1a0iA1 ILE 319 HA 0.08 0.11 0.66 -0.75 4.18 4.28 1a0iA1 ILE 319 HB 0.07 -0.08 -0.07 -0.04 1.89 1.77 1a0iA1 ILE 319 HG12 0.05 0.02 -0.00 -0.04 1.49 1.52 1a0iA1 ILE 319 HG13 0.07 0.01 -0.01 -0.04 1.21 1.24 1a0iA1 ILE 319 HG23 0.03 -0.01 -0.20 -0.04 0.93 0.70 1a0iA1 ILE 319 HD13 0.04 0.06 -0.03 -0.04 0.88 0.91 1a0iA1 ASN 320 H 0.09 0.22 0.12 -0.55 8.53 8.41 1a0iA1 ASN 320 HA 0.14 0.21 0.73 -0.75 4.76 5.08 1a0iA1 ASN 320 HB2 0.13 0.05 0.02 -0.04 2.88 3.05 1a0iA1 ASN 320 HB3 0.10 0.02 0.20 -0.04 2.79 3.06 1a0iA1 ASN 320 HD21 0.07 0.04 -0.26 -0.04 7.03 6.84 1a0iA1 ASN 320 HD22 0.09 0.04 -0.05 -0.04 7.74 7.78 1a0iA1 PRO 321 HA -0.06 0.11 0.48 -0.51 4.44 4.47 1a0iA1 PRO 321 HB2 -0.21 0.03 0.18 -0.04 2.28 2.24 1a0iA1 PRO 321 HB3 -0.07 0.02 0.05 -0.04 2.02 1.98 1a0iA1 PRO 321 HG2 -0.41 -0.00 -0.13 -0.04 2.03 1.44 1a0iA1 PRO 321 HG3 -0.08 0.22 -0.17 -0.04 2.03 1.95 1a0iA1 PRO 321 HD2 0.08 0.06 0.06 -0.04 3.68 3.84 1a0iA1 PRO 321 HD3 0.04 0.29 -0.13 -0.04 3.65 3.81 1a0iA1 TYR 322 H 0.07 0.29 -0.31 -0.55 8.29 7.79 1a0iA1 TYR 322 HA 0.79 0.14 0.48 -0.75 4.56 5.21 1a0iA1 TYR 322 HB2 -0.25 -0.06 -0.22 -0.04 3.06 2.49 1a0iA1 TYR 322 HB3 -0.44 -0.03 0.03 -0.04 2.98 2.50 1a0iA1 TYR 322 HD2 -1.10 -0.06 -0.12 -0.04 7.15 5.82 1a0iA1 TYR 322 HE2 -0.45 0.01 -0.03 -0.04 6.85 6.35 1a0iA1 ASP 323 H 0.09 0.30 0.18 -0.55 8.40 8.41 1a0iA1 ASP 323 HA 0.06 -0.06 0.28 -0.75 4.63 4.15 1a0iA1 ASP 323 HB2 0.05 -0.02 0.18 -0.04 2.71 2.88 1a0iA1 ASP 323 HB3 0.03 0.04 0.14 -0.04 2.70 2.87 1a0iA1 GLY 324 H 0.05 0.52 0.29 -0.55 8.43 8.74 1a0iA1 GLY 324 HA2 0.02 -0.01 0.37 -0.51 4.01 3.88 1a0iA1 GLY 324 HA3 -0.02 0.06 0.30 -0.51 4.01 3.85 1a0iA1 TRP 325 H 0.22 0.54 -0.44 -0.55 7.97 7.75 1a0iA1 TRP 325 HA -0.05 -0.01 0.45 -0.75 4.62 4.25 1a0iA1 TRP 325 HB2 -0.14 0.41 0.19 -0.04 3.23 3.65 1a0iA1 TRP 325 HB3 -0.04 -0.12 0.10 -0.04 3.23 3.13 1a0iA1 TRP 325 HD1 0.04 0.17 0.02 -0.04 7.22 7.40 1a0iA1 TRP 325 HE1 -0.10 -0.02 -0.01 -0.04 10.20 10.03 1a0iA1 TRP 325 HE3 -0.25 -0.13 0.09 -0.04 7.59 7.26 1a0iA1 TRP 325 HZ2 -0.17 -0.02 0.01 -0.04 7.44 7.21 1a0iA1 TRP 325 HZ3 -0.49 0.27 0.05 -0.04 7.13 6.93 1a0iA1 TRP 325 HH2 -0.23 -0.02 0.02 -0.04 7.19 6.92 1a0iA1 ALA 326 H 0.18 0.08 0.33 -0.55 8.40 8.44 1a0iA1 ALA 326 HA 0.15 0.08 0.79 -0.75 4.34 4.60 1a0iA1 ALA 326 HB3 0.11 -0.00 0.22 -0.04 1.41 1.70 1a0iA1 CYS 327 H 0.13 0.78 0.45 -0.55 8.50 9.31 1a0iA1 CYS 327 HA 0.17 -0.21 0.82 -0.75 4.58 4.60 1a0iA1 CYS 327 HB2 0.08 0.01 0.02 -0.04 2.97 3.04 1a0iA1 CYS 327 HB3 0.26 0.05 -0.21 -0.04 2.97 3.02 1a0iA1 GLN 328 H -0.06 0.70 0.36 -0.55 8.47 8.92 1a0iA1 GLN 328 HA 0.01 0.46 1.15 -0.75 4.36 5.23 1a0iA1 GLN 328 HB2 -0.01 -0.02 0.02 -0.04 2.15 2.09 1a0iA1 GLN 328 HB3 -0.11 -0.13 0.25 -0.04 2.02 1.99 1a0iA1 GLN 328 HG2 -0.04 -0.01 0.03 -0.04 2.40 2.34 1a0iA1 GLN 328 HG3 -0.01 0.04 0.10 -0.04 2.39 2.49 1a0iA1 GLN 328 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.85 1a0iA1 GLN 328 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.60 1a0iA1 ILE 329 H 0.04 0.32 -0.07 -0.55 8.25 7.99 1a0iA1 ILE 329 HA 0.02 0.09 0.87 -0.75 4.18 4.40 1a0iA1 ILE 329 HB 0.11 0.10 -0.08 -0.04 1.89 1.98 1a0iA1 ILE 329 HG12 0.08 0.09 -0.28 -0.04 1.49 1.34 1a0iA1 ILE 329 HG13 0.11 -0.12 -0.21 -0.04 1.21 0.95 1a0iA1 ILE 329 HG23 0.12 -0.02 -0.29 -0.04 0.93 0.70 1a0iA1 ILE 329 HD13 0.13 -0.01 -0.29 -0.04 0.88 0.67 1a0iA1 SER 330 H 0.04 0.60 0.18 -0.55 8.46 8.73 1a0iA1 SER 330 HA -0.04 0.23 1.00 -0.75 4.49 4.92 1a0iA1 SER 330 HB2 -0.05 -0.01 -0.08 -0.04 3.95 3.76 1a0iA1 SER 330 HB3 -0.06 -0.01 -0.12 -0.04 3.93 3.70 1a0iA1 TYR 331 H -0.42 0.68 0.25 -0.55 8.29 8.24 1a0iA1 TYR 331 HA 0.00 0.21 0.31 -0.75 4.56 4.33 1a0iA1 TYR 331 HB2 -0.01 -0.03 -0.19 -0.04 3.06 2.79 1a0iA1 TYR 331 HB3 0.00 0.01 -0.24 -0.04 2.98 2.72 1a0iA1 TYR 331 HD2 0.00 0.01 -0.42 -0.04 7.15 6.70 1a0iA1 TYR 331 HE2 0.01 -0.02 -0.30 -0.04 6.85 6.50 1a0iA1 MET 332 H 0.10 0.70 0.21 -0.55 8.47 8.93 1a0iA1 MET 332 HA -0.07 0.04 0.75 -0.75 4.52 4.48 1a0iA1 MET 332 HB2 -0.12 0.16 0.12 -0.04 2.15 2.26 1a0iA1 MET 332 HB3 -0.18 -0.14 -0.03 -0.04 2.03 1.65 1a0iA1 MET 332 HG2 -0.25 -0.04 0.02 -0.04 2.63 2.31 1a0iA1 MET 332 HG3 -0.22 0.06 -0.33 -0.04 2.56 2.03 1a0iA1 MET 332 HE3 -0.59 0.05 -0.32 -0.04 2.10 1.20 1a0iA1 GLU 333 H 0.16 0.18 0.22 -0.55 8.60 8.61 1a0iA1 GLU 333 HA 0.18 0.23 0.62 -0.75 4.29 4.56 1a0iA1 GLU 333 HB2 0.13 -0.02 0.15 -0.04 2.09 2.31 1a0iA1 GLU 333 HB3 0.18 0.23 -0.25 -0.04 1.99 2.11 1a0iA1 GLU 333 HG2 0.20 -0.06 -0.13 -0.04 2.34 2.32 1a0iA1 GLU 333 HG3 0.11 -0.01 -0.22 -0.04 2.34 2.18 1a0iA1 GLU 334 H 0.11 0.23 0.11 -0.55 8.60 8.51 1a0iA1 GLU 334 HA 0.01 0.30 1.11 -0.75 4.29 4.96 1a0iA1 GLU 334 HB2 0.15 -0.03 -0.21 -0.04 2.09 1.96 1a0iA1 GLU 334 HB3 0.07 -0.02 0.07 -0.04 1.99 2.08 1a0iA1 GLU 334 HG2 -0.02 0.18 -0.20 -0.04 2.34 2.26 1a0iA1 GLU 334 HG3 -0.11 0.06 -0.32 -0.04 2.34 1.93 1a0iA1 THR 335 H -0.02 0.63 0.19 -0.55 8.28 8.53 1a0iA1 THR 335 HA 0.00 0.09 0.57 -0.75 4.39 4.30 1a0iA1 THR 335 HB -0.03 -0.17 0.07 -0.04 4.32 4.15 1a0iA1 THR 335 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.19 1a0iA1 PRO 336 HA 0.00 0.14 0.46 -0.51 4.44 4.52 1a0iA1 PRO 336 HB2 -0.00 0.07 0.00 -0.04 2.28 2.31 1a0iA1 PRO 336 HB3 0.00 0.06 0.13 -0.04 2.02 2.18 1a0iA1 PRO 336 HG2 -0.01 -0.07 0.12 -0.04 2.03 2.03 1a0iA1 PRO 336 HG3 -0.00 0.09 0.10 -0.04 2.03 2.17 1a0iA1 PRO 336 HD2 -0.00 0.04 0.26 -0.04 3.68 3.94 1a0iA1 PRO 336 HD3 0.00 0.18 0.20 -0.04 3.65 4.00 1a0iA1 ASP 337 H -0.01 0.07 -0.20 -0.55 8.40 7.71 1a0iA1 ASP 337 HA -0.01 0.16 0.41 -0.75 4.63 4.43 1a0iA1 ASP 337 HB2 -0.01 0.07 0.12 -0.04 2.71 2.85 1a0iA1 ASP 337 HB3 -0.01 -0.01 0.07 -0.04 2.70 2.71 1a0iA1 GLY 338 H -0.02 0.42 -0.81 -0.55 8.43 7.47 1a0iA1 GLY 338 HA2 -0.04 0.05 0.22 -0.51 4.01 3.73 1a0iA1 GLY 338 HA3 -0.04 0.07 0.35 -0.51 4.01 3.88 1a0iA1 SER 339 H -0.04 -0.06 -0.51 -0.55 8.46 7.30 1a0iA1 SER 339 HA -0.08 0.12 0.66 -0.75 4.49 4.44 1a0iA1 SER 339 HB2 -0.04 -0.13 0.02 -0.04 3.95 3.76 1a0iA1 SER 339 HB3 -0.05 0.02 -0.14 -0.04 3.93 3.71 1a0iA1 LEU 340 H -0.14 0.18 0.14 -0.55 8.37 8.00 1a0iA1 LEU 340 HA -0.25 0.25 0.78 -0.75 4.35 4.38 1a0iA1 LEU 340 HB2 -0.23 -0.04 0.13 -0.04 1.64 1.46 1a0iA1 LEU 340 HB3 -0.32 0.00 -0.06 -0.04 1.64 1.22 1a0iA1 LEU 340 HG -2.00 0.03 -0.12 -0.04 1.64 -0.48 1a0iA1 LEU 340 HD13 -0.33 0.03 -0.23 -0.04 0.93 0.35 1a0iA1 LEU 340 HD23 -0.38 -0.01 -0.11 -0.04 0.89 0.36 1a0iA1 ARG 341 H 0.02 0.73 0.22 -0.55 8.46 8.88 1a0iA1 ARG 341 HA -0.13 0.08 0.70 -0.75 4.34 4.23 1a0iA1 ARG 341 HB2 -0.00 0.03 -0.04 -0.04 1.90 1.84 1a0iA1 ARG 341 HB3 0.02 -0.15 0.09 -0.04 1.80 1.72 1a0iA1 ARG 341 HG2 -0.30 0.02 -0.10 -0.04 1.67 1.25 1a0iA1 ARG 341 HG3 -0.21 0.03 0.01 -0.04 1.67 1.46 1a0iA1 ARG 341 HD2 0.16 -0.07 -0.07 -0.04 3.22 3.20 1a0iA1 ARG 341 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1a0iA1 HIS 342 H -0.25 0.14 0.16 -0.55 8.41 7.92 1a0iA1 HIS 342 HA -0.01 0.06 0.37 -0.75 4.63 4.30 1a0iA1 HIS 342 HB2 -0.24 0.01 0.08 -0.04 3.26 3.07 1a0iA1 HIS 342 HB3 -0.07 0.08 0.10 -0.04 3.20 3.27 1a0iA1 HIS 342 HD2 -0.60 -0.03 -0.17 -0.04 6.97 6.12 1a0iA1 HIS 342 HE1 -0.03 -0.01 0.00 -0.04 7.75 7.67 1a0iA1 PRO 343 HA 0.14 0.35 0.72 -0.51 4.44 5.14 1a0iA1 PRO 343 HB2 0.08 0.03 -0.14 -0.04 2.28 2.21 1a0iA1 PRO 343 HB3 0.09 -0.02 -0.12 -0.04 2.02 1.93 1a0iA1 PRO 343 HG2 0.03 0.11 -0.08 -0.04 2.03 2.06 1a0iA1 PRO 343 HG3 0.00 0.02 -0.05 -0.04 2.03 1.97 1a0iA1 PRO 343 HD2 0.03 0.05 0.19 -0.04 3.68 3.91 1a0iA1 PRO 343 HD3 -0.00 0.10 0.04 -0.04 3.65 3.75 1a0iA1 SER 344 H 0.09 0.62 0.32 -0.55 8.46 8.94 1a0iA1 SER 344 HA 0.06 0.05 0.52 -0.75 4.49 4.37 1a0iA1 SER 344 HB2 0.04 0.12 -0.08 -0.04 3.95 3.99 1a0iA1 SER 344 HB3 0.04 0.22 -0.01 -0.04 3.93 4.13 1a0iA1 PHE 345 H 0.16 0.34 0.03 -0.55 8.34 8.33 1a0iA1 PHE 345 HA -0.02 0.04 0.65 -0.75 4.62 4.53 1a0iA1 PHE 345 HB2 -0.01 0.01 -0.02 -0.04 3.15 3.09 1a0iA1 PHE 345 HB3 -0.05 0.04 0.07 -0.04 3.06 3.08 1a0iA1 PHE 345 HD2 -0.04 -0.03 -0.14 -0.04 7.28 7.03 1a0iA1 PHE 345 HE2 -0.52 -0.01 -0.18 -0.04 7.38 6.63 1a0iA1 PHE 345 HZ -1.63 -0.07 -0.08 -0.04 7.32 5.50 1a0iA1 VAL 346 H -0.56 0.52 0.29 -0.55 8.24 7.95 1a0iA1 VAL 346 HA -0.32 0.19 0.87 -0.75 4.13 4.12 1a0iA1 VAL 346 HB -0.26 -0.02 0.12 -0.04 2.12 1.92 1a0iA1 VAL 346 HG13 -0.15 -0.01 -0.07 -0.04 0.97 0.70 1a0iA1 VAL 346 HG23 -0.11 -0.02 -0.35 -0.04 0.95 0.43 1a0iA1 MET 347 H -0.55 0.41 0.31 -0.55 8.47 8.09 1a0iA1 MET 347 HA -0.73 0.05 0.52 -0.75 4.52 3.61 1a0iA1 MET 347 HB2 -0.09 0.01 0.13 -0.04 2.15 2.16 1a0iA1 MET 347 HB3 -0.22 0.12 -0.28 -0.04 2.03 1.61 1a0iA1 MET 347 HG2 -0.12 -0.09 -0.08 -0.04 2.63 2.30 1a0iA1 MET 347 HG3 -0.03 0.12 -0.15 -0.04 2.56 2.45 1a0iA1 MET 347 HE3 -0.04 0.01 -0.04 -0.04 2.10 1.99 1a0iA1 PHE 348 H -0.08 0.14 0.16 -0.55 8.34 8.00 1a0iA1 PHE 348 HA 0.09 0.02 0.87 -0.75 4.62 4.85 1a0iA1 PHE 348 HB2 0.04 -0.04 0.10 -0.04 3.15 3.21 1a0iA1 PHE 348 HB3 0.07 0.20 0.10 -0.04 3.06 3.40 1a0iA1 PHE 348 HD2 -0.20 0.05 0.00 -0.04 7.28 7.09 1a0iA1 PHE 348 HE2 -0.73 -0.01 -0.03 -0.04 7.38 6.57 1a0iA1 PHE 348 HZ -1.44 -0.01 -0.04 -0.04 7.32 5.79 1a0iA1 ARG 349 H 0.25 0.42 -0.18 -0.55 8.46 8.40 1a0iA1 ARG 349 HA 0.16 0.10 0.28 -0.75 4.34 4.14 1a0iA1 ARG 349 HB2 0.08 0.11 -0.10 -0.04 1.90 1.95 1a0iA1 ARG 349 HB3 0.06 -0.01 -0.51 -0.04 1.80 1.30 1a0iA1 ARG 349 HG2 0.06 -0.02 -0.05 -0.04 1.67 1.62 1a0iA1 ARG 349 HG3 0.04 0.01 -0.05 -0.04 1.67 1.63 1a0iA1 ARG 349 HD2 0.01 0.00 -0.11 -0.04 3.22 3.08 1a0iA1 ARG 349 HD3 0.03 0.00 -0.21 -0.04 3.22 3.00