============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. TYR 1 0.840 44.170 112.714 246.525 -99.200 -91.000 HIS 3 0.900 49.554 105.396 247.146 -99.200 -91.000 TYR 15 0.840 57.601 100.239 248.940 -99.200 -91.000 TYR 24 0.840 46.523 118.139 245.709 -99.200 -91.000 TYR 46 0.840 51.721 67.527 278.531 -99.200 -91.000 PHE 51 1.000 59.068 58.118 287.051 -99.200 -91.000 HIS 73 0.900 48.940 59.257 297.183 -99.200 -91.000 TYR 76 0.840 47.156 53.522 295.701 -99.200 -91.000 PHE 81 1.000 51.661 40.925 296.253 -99.200 -91.000 TYR 85 0.840 56.635 37.737 303.833 -99.200 -91.000 PHE 87 1.000 54.791 27.051 307.955 -99.200 -91.000 TRP 89 1.040 60.185 28.257 307.624 -99.200 -91.000 TRP6 89 1.020 59.023 26.815 309.055 -99.200 -91.000 PHE 95 1.000 49.936 28.996 313.743 -99.200 -91.000 TYR 107 0.840 52.211 57.763 296.454 -99.200 -91.000 HIS 118 0.900 59.283 73.380 283.792 -99.200 -91.000 HIS 125 0.900 45.344 78.062 270.321 -99.200 -91.000 TYR 137 0.840 53.641 111.861 255.475 -99.200 -91.000 PHE 143 1.000 60.785 104.199 267.147 -99.200 -91.000 TYR 147 0.840 49.323 94.574 267.765 -99.200 -91.000 PHE 170 1.000 55.869 78.524 256.706 -99.200 -91.000 PHE 173 1.000 57.232 79.136 266.371 -99.200 -91.000 HIS 175 0.900 46.700 72.832 267.442 -99.200 -91.000 HIS 180 0.900 64.789 70.555 278.586 -99.200 -91.000 TYR 185 0.840 63.733 70.636 270.764 -99.200 -91.000 TYR 187 0.840 57.665 65.232 269.932 -99.200 -91.000 PHE 189 1.000 51.635 68.650 273.474 -99.200 -91.000 TYR 192 0.840 46.892 66.573 282.584 -99.200 -91.000 PHE 200 1.000 57.512 65.632 276.377 -99.200 -91.000 HIS 230 0.900 61.163 41.826 299.008 -99.200 -91.000 TYR 233 0.840 59.627 49.697 292.753 -99.200 -91.000 PHE 240 1.000 62.567 65.873 281.035 -99.200 -91.000 TRP 243 1.040 61.546 64.999 274.348 -99.200 -91.000 TRP6 243 1.020 62.604 67.003 274.937 -99.200 -91.000 PHE 257 1.000 60.346 80.676 253.597 -99.200 -91.000 TYR 273 0.840 55.196 83.394 253.752 -99.200 -91.000 PHE 287 1.000 47.946 113.994 248.742 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z8yC1 TYR 1 HA 0.11 -0.04 0.11 -0.75 4.56 3.98 1z8yC1 TYR 1 HB2 0.18 -0.00 -0.11 -0.04 3.06 3.08 1z8yC1 TYR 1 HB3 0.07 -0.19 0.09 -0.04 2.98 2.91 1z8yC1 TYR 1 HD2 0.04 0.01 -0.06 -0.04 7.15 7.09 1z8yC1 TYR 1 HE2 -0.51 0.01 -0.08 -0.04 6.85 6.23 1z8yC1 GLU 2 H 0.25 0.13 -0.01 -0.55 8.60 8.42 1z8yC1 GLU 2 HA 0.09 0.31 1.10 -0.75 4.29 5.04 1z8yC1 GLU 2 HB2 0.07 -0.06 0.06 -0.04 2.09 2.12 1z8yC1 GLU 2 HB3 0.05 -0.07 0.23 -0.04 1.99 2.16 1z8yC1 GLU 2 HG2 0.02 -0.09 0.02 -0.04 2.34 2.25 1z8yC1 GLU 2 HG3 0.03 0.12 -0.06 -0.04 2.34 2.39 1z8yC1 HIS 3 H 0.17 0.14 -0.14 -0.55 8.41 8.04 1z8yC1 HIS 3 HA 0.05 0.11 0.58 -0.75 4.63 4.63 1z8yC1 HIS 3 HB2 0.08 0.01 -0.07 -0.04 3.26 3.24 1z8yC1 HIS 3 HB3 0.02 -0.04 -0.11 -0.04 3.20 3.03 1z8yC1 HIS 3 HD2 0.09 -0.02 -0.05 -0.04 6.97 6.95 1z8yC1 HIS 3 HE1 0.06 -0.01 -0.04 -0.04 7.75 7.71 1z8yC1 ALA 4 H -0.60 0.26 0.20 -0.55 8.40 7.72 1z8yC1 ALA 4 HA -0.00 0.19 0.85 -0.75 4.34 4.62 1z8yC1 ALA 4 HB3 -0.07 0.02 0.03 -0.04 1.41 1.35 1z8yC1 THR 5 H 0.01 0.74 0.23 -0.55 8.28 8.72 1z8yC1 THR 5 HA 0.04 0.13 0.74 -0.75 4.39 4.54 1z8yC1 THR 5 HB 0.04 -0.03 -0.10 -0.04 4.32 4.18 1z8yC1 THR 5 HG23 0.14 0.01 0.12 -0.04 1.22 1.45 1z8yC1 THR 6 H 0.02 0.35 0.24 -0.55 8.28 8.34 1z8yC1 THR 6 HA -0.06 0.12 0.58 -0.75 4.39 4.28 1z8yC1 THR 6 HB 0.00 -0.03 -0.02 -0.04 4.32 4.23 1z8yC1 THR 6 HG23 -0.03 -0.00 -0.27 -0.04 1.22 0.88 1z8yC1 VAL 7 H -0.11 0.36 0.10 -0.55 8.24 8.05 1z8yC1 VAL 7 HA -0.14 0.21 0.89 -0.75 4.13 4.34 1z8yC1 VAL 7 HB -0.24 -0.03 0.05 -0.04 2.12 1.86 1z8yC1 VAL 7 HG13 -0.09 0.08 0.05 -0.04 0.97 0.97 1z8yC1 VAL 7 HG23 -1.20 -0.01 -0.20 -0.04 0.95 -0.51 1z8yC1 PRO 8 HA -0.02 0.03 0.48 -0.51 4.44 4.43 1z8yC1 PRO 8 HB2 0.04 0.05 -0.05 -0.04 2.28 2.28 1z8yC1 PRO 8 HB3 0.01 0.03 -0.01 -0.04 2.02 2.01 1z8yC1 PRO 8 HG2 0.07 0.06 0.03 -0.04 2.03 2.15 1z8yC1 PRO 8 HG3 0.03 0.01 -0.03 -0.04 2.03 2.00 1z8yC1 PRO 8 HD2 0.15 0.17 0.23 -0.04 3.68 4.18 1z8yC1 PRO 8 HD3 0.07 0.14 0.02 -0.04 3.65 3.83 1z8yC1 ASN 9 H -0.02 0.74 0.26 -0.55 8.53 8.96 1z8yC1 ASN 9 HA 0.01 0.04 0.60 -0.75 4.76 4.65 1z8yC1 ASN 9 HB2 -0.00 0.03 -0.04 -0.04 2.88 2.83 1z8yC1 ASN 9 HB3 0.03 -0.16 0.14 -0.04 2.79 2.75 1z8yC1 ASN 9 HD21 0.03 -0.13 -0.06 -0.04 7.03 6.82 1z8yC1 ASN 9 HD22 0.01 0.04 0.02 -0.04 7.74 7.78 1z8yC1 VAL 10 H 0.03 0.41 0.07 -0.55 8.24 8.19 1z8yC1 VAL 10 HA 0.04 0.22 0.79 -0.75 4.13 4.42 1z8yC1 VAL 10 HB 0.04 -0.03 -0.05 -0.04 2.12 2.04 1z8yC1 VAL 10 HG13 0.04 0.07 -0.12 -0.04 0.97 0.91 1z8yC1 VAL 10 HG23 0.04 -0.04 -0.40 -0.04 0.95 0.51 1z8yC1 PRO 11 HA 0.03 0.21 0.46 -0.51 4.44 4.63 1z8yC1 PRO 11 HB2 0.02 0.03 0.01 -0.04 2.28 2.31 1z8yC1 PRO 11 HB3 0.02 0.09 -0.02 -0.04 2.02 2.07 1z8yC1 PRO 11 HG2 0.04 0.13 0.02 -0.04 2.03 2.17 1z8yC1 PRO 11 HG3 0.03 -0.17 -0.10 -0.04 2.03 1.75 1z8yC1 PRO 11 HD2 0.04 0.20 0.12 -0.04 3.68 4.01 1z8yC1 PRO 11 HD3 0.04 0.14 -0.18 -0.04 3.65 3.61 1z8yC1 GLN 12 H 0.02 0.36 0.18 -0.55 8.47 8.49 1z8yC1 GLN 12 HA 0.02 -0.01 0.25 -0.75 4.36 3.87 1z8yC1 GLN 12 HB2 0.02 0.15 -0.27 -0.04 2.15 2.01 1z8yC1 GLN 12 HB3 0.02 -0.04 0.18 -0.04 2.02 2.14 1z8yC1 GLN 12 HG2 0.01 0.00 -0.04 -0.04 2.40 2.34 1z8yC1 GLN 12 HG3 0.01 -0.01 -0.04 -0.04 2.39 2.30 1z8yC1 GLN 12 HE21 0.01 -0.03 0.02 -0.04 6.97 6.92 1z8yC1 GLN 12 HE22 0.01 0.01 0.04 -0.04 7.69 7.71 1z8yC1 ILE 13 H 0.04 0.23 -0.42 -0.55 8.25 7.55 1z8yC1 ILE 13 HA 0.03 0.26 1.12 -0.75 4.18 4.84 1z8yC1 ILE 13 HB 0.04 0.03 -0.12 -0.04 1.89 1.79 1z8yC1 ILE 13 HG12 0.06 0.10 -0.25 -0.04 1.49 1.35 1z8yC1 ILE 13 HG13 0.03 0.00 0.02 -0.04 1.21 1.22 1z8yC1 ILE 13 HG23 0.07 0.06 0.02 -0.04 0.93 1.04 1z8yC1 ILE 13 HD13 0.04 -0.03 -0.05 -0.04 0.88 0.80 1z8yC1 PRO 14 HA 0.07 -0.02 0.32 -0.51 4.44 4.30 1z8yC1 PRO 14 HB2 0.02 -0.01 -0.01 -0.04 2.28 2.23 1z8yC1 PRO 14 HB3 0.03 0.02 -0.03 -0.04 2.02 2.00 1z8yC1 PRO 14 HG2 0.02 0.00 0.03 -0.04 2.03 2.04 1z8yC1 PRO 14 HG3 0.03 0.02 -0.06 -0.04 2.03 1.97 1z8yC1 PRO 14 HD2 0.02 0.09 0.24 -0.04 3.68 3.99 1z8yC1 PRO 14 HD3 0.03 0.39 -0.23 -0.04 3.65 3.80 1z8yC1 TYR 15 H 0.15 0.12 0.04 -0.55 8.29 8.05 1z8yC1 TYR 15 HA 0.02 0.19 0.92 -0.75 4.56 4.93 1z8yC1 TYR 15 HB2 0.02 0.08 0.07 -0.04 3.06 3.18 1z8yC1 TYR 15 HB3 0.02 0.06 0.14 -0.04 2.98 3.16 1z8yC1 TYR 15 HD2 0.02 -0.05 -0.14 -0.04 7.15 6.94 1z8yC1 TYR 15 HE2 0.02 -0.06 -0.03 -0.04 6.85 6.73 1z8yC1 LYS 16 H -0.85 0.28 0.20 -0.55 8.42 7.50 1z8yC1 LYS 16 HA -0.01 0.21 0.93 -0.75 4.32 4.69 1z8yC1 LYS 16 HB2 -0.18 -0.02 0.02 -0.04 1.87 1.66 1z8yC1 LYS 16 HB3 -0.07 0.01 -0.10 -0.04 1.79 1.58 1z8yC1 LYS 16 HG2 -0.02 0.01 -0.14 -0.04 1.46 1.27 1z8yC1 LYS 16 HG3 -0.05 -0.01 -0.76 -0.04 1.46 0.60 1z8yC1 LYS 16 HD2 -0.05 -0.02 -0.10 -0.04 1.69 1.47 1z8yC1 LYS 16 HD3 -0.02 -0.01 -0.13 -0.04 1.68 1.47 1z8yC1 LYS 16 HE2 -0.03 -0.02 -0.11 -0.04 2.99 2.79 1z8yC1 LYS 16 HE3 -0.03 0.01 -0.30 -0.04 2.99 2.62 1z8yC1 ALA 17 H 0.05 0.55 0.26 -0.55 8.40 8.71 1z8yC1 ALA 17 HA 0.04 0.17 0.95 -0.75 4.34 4.74 1z8yC1 ALA 17 HB3 0.18 0.00 0.04 -0.04 1.41 1.59 1z8yC1 LEU 18 H 0.04 0.22 0.13 -0.55 8.37 8.21 1z8yC1 LEU 18 HA 0.01 0.27 1.16 -0.75 4.35 5.04 1z8yC1 LEU 18 HB2 0.01 -0.02 -0.05 -0.04 1.64 1.54 1z8yC1 LEU 18 HB3 0.03 -0.03 0.15 -0.04 1.64 1.75 1z8yC1 LEU 18 HG 0.02 -0.04 -0.08 -0.04 1.64 1.51 1z8yC1 LEU 18 HD13 0.05 -0.01 -0.48 -0.04 0.93 0.45 1z8yC1 LEU 18 HD23 0.03 0.07 -0.15 -0.04 0.89 0.80 1z8yC1 VAL 19 H 0.00 0.82 0.30 -0.55 8.24 8.81 1z8yC1 VAL 19 HA 0.09 0.16 1.00 -0.75 4.13 4.63 1z8yC1 VAL 19 HB 0.11 0.00 -0.04 -0.04 2.12 2.15 1z8yC1 VAL 19 HG13 -0.73 -0.01 -0.19 -0.04 0.97 0.00 1z8yC1 VAL 19 HG23 0.05 0.03 0.04 -0.04 0.95 1.03 1z8yC1 GLU 20 H 0.09 0.32 0.14 -0.55 8.60 8.60 1z8yC1 GLU 20 HA 0.10 0.20 0.85 -0.75 4.29 4.69 1z8yC1 GLU 20 HB2 0.05 0.09 0.01 -0.04 2.09 2.21 1z8yC1 GLU 20 HB3 0.06 -0.02 -0.04 -0.04 1.99 1.94 1z8yC1 GLU 20 HG2 0.05 0.00 0.06 -0.04 2.34 2.42 1z8yC1 GLU 20 HG3 0.04 -0.01 0.07 -0.04 2.34 2.39 1z8yC1 ARG 21 H 0.08 0.48 0.10 -0.55 8.46 8.57 1z8yC1 ARG 21 HA -0.00 0.11 0.73 -0.75 4.34 4.42 1z8yC1 ARG 21 HB2 -0.07 0.05 -0.20 -0.04 1.90 1.65 1z8yC1 ARG 21 HB3 -0.07 0.00 -0.10 -0.04 1.80 1.60 1z8yC1 ARG 21 HG2 -0.60 -0.01 -0.03 -0.04 1.67 0.98 1z8yC1 ARG 21 HG3 -0.14 -0.04 -0.04 -0.04 1.67 1.41 1z8yC1 ARG 21 HD2 -0.15 -0.04 0.07 -0.04 3.22 3.06 1z8yC1 ARG 21 HD3 -0.07 -0.00 0.18 -0.04 3.22 3.29 1z8yC1 ALA 22 H -0.00 0.08 0.13 -0.55 8.40 8.06 1z8yC1 ALA 22 HA 0.01 0.03 0.36 -0.75 4.34 3.99 1z8yC1 ALA 22 HB3 0.20 -0.01 -0.00 -0.04 1.41 1.55 1z8yC1 GLY 23 H -0.12 0.07 0.17 -0.55 8.43 8.00 1z8yC1 GLY 23 HA2 -0.11 0.03 0.26 -0.51 4.01 3.68 1z8yC1 GLY 23 HA3 -0.28 -0.04 0.32 -0.51 4.01 3.49 1z8yC1 TYR 24 H 0.04 0.12 -0.44 -0.55 8.29 7.46 1z8yC1 TYR 24 HA 0.02 -0.17 0.48 -0.75 4.56 4.13 1z8yC1 TYR 24 HB2 -0.09 0.03 0.01 -0.04 3.06 2.98 1z8yC1 TYR 24 HB3 0.06 0.27 0.03 -0.04 2.98 3.30 1z8yC1 TYR 24 HD2 -0.02 0.20 -0.09 -0.04 7.15 7.21 1z8yC1 TYR 24 HE2 0.03 -0.05 -0.06 -0.04 6.85 6.74 1z8yC1 ALA 25 H 0.12 -0.02 0.33 -0.55 8.40 8.29 1z8yC1 ALA 25 HA 0.07 -0.03 0.49 -0.75 4.34 4.11 1z8yC1 ALA 25 HB3 0.07 0.06 0.18 -0.04 1.41 1.68 1z8yC1 PRO 26 HA 0.12 0.09 0.50 -0.51 4.44 4.64 1z8yC1 PRO 26 HB2 0.06 -0.04 -0.01 -0.04 2.28 2.25 1z8yC1 PRO 26 HB3 0.06 -0.02 0.01 -0.04 2.02 2.03 1z8yC1 PRO 26 HG2 0.04 -0.03 0.07 -0.04 2.03 2.07 1z8yC1 PRO 26 HG3 0.05 0.01 0.08 -0.04 2.03 2.13 1z8yC1 PRO 26 HD2 0.05 0.03 0.25 -0.04 3.68 3.97 1z8yC1 PRO 26 HD3 0.06 0.27 0.28 -0.04 3.65 4.22 1z8yC1 LEU 27 H 0.11 0.90 0.43 -0.55 8.37 9.26 1z8yC1 LEU 27 HA 0.09 0.16 0.94 -0.75 4.35 4.78 1z8yC1 LEU 27 HB2 0.18 0.17 -0.06 -0.04 1.64 1.88 1z8yC1 LEU 27 HB3 0.12 -0.05 0.09 -0.04 1.64 1.75 1z8yC1 LEU 27 HG 0.05 -0.08 -0.31 -0.04 1.64 1.26 1z8yC1 LEU 27 HD13 0.12 -0.00 0.01 -0.04 0.93 1.01 1z8yC1 LEU 27 HD23 -0.11 -0.01 -0.19 -0.04 0.89 0.54 1z8yC1 ASN 28 H 0.06 0.19 0.16 -0.55 8.53 8.39 1z8yC1 ASN 28 HA 0.02 0.29 1.21 -0.75 4.76 5.53 1z8yC1 ASN 28 HB2 0.03 -0.01 -0.01 -0.04 2.88 2.85 1z8yC1 ASN 28 HB3 0.04 -0.05 0.15 -0.04 2.79 2.88 1z8yC1 ASN 28 HD21 -0.00 -0.02 -0.11 -0.04 7.03 6.86 1z8yC1 ASN 28 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 1z8yC1 LEU 29 H 0.01 0.49 0.26 -0.55 8.37 8.58 1z8yC1 LEU 29 HA 0.09 0.24 1.05 -0.75 4.35 4.98 1z8yC1 LEU 29 HB2 -0.10 -0.02 -0.05 -0.04 1.64 1.43 1z8yC1 LEU 29 HB3 -0.03 -0.07 0.10 -0.04 1.64 1.60 1z8yC1 LEU 29 HG 0.04 -0.00 -0.37 -0.04 1.64 1.27 1z8yC1 LEU 29 HD13 -0.03 0.13 -0.09 -0.04 0.93 0.90 1z8yC1 LEU 29 HD23 -0.08 -0.02 -0.17 -0.04 0.89 0.57 1z8yC1 GLU 30 H 0.09 0.48 0.24 -0.55 8.60 8.87 1z8yC1 GLU 30 HA 0.14 0.23 1.16 -0.75 4.29 5.07 1z8yC1 GLU 30 HB2 0.06 -0.08 0.12 -0.04 2.09 2.15 1z8yC1 GLU 30 HB3 0.07 0.03 0.02 -0.04 1.99 2.07 1z8yC1 GLU 30 HG2 0.03 0.04 -0.01 -0.04 2.34 2.35 1z8yC1 GLU 30 HG3 0.04 -0.07 -0.23 -0.04 2.34 2.04 1z8yC1 ILE 31 H 0.20 0.25 0.10 -0.55 8.25 8.26 1z8yC1 ILE 31 HA 0.07 0.43 1.01 -0.75 4.18 4.94 1z8yC1 ILE 31 HB 0.05 -0.07 -0.21 -0.04 1.89 1.62 1z8yC1 ILE 31 HG12 0.02 -0.12 -0.47 -0.04 1.49 0.88 1z8yC1 ILE 31 HG13 0.05 0.44 -1.17 -0.04 1.21 0.49 1z8yC1 ILE 31 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 1z8yC1 ILE 31 HD13 0.02 -0.02 -0.29 -0.04 0.88 0.54 1z8yC1 THR 32 H 0.06 0.46 0.21 -0.55 8.28 8.47 1z8yC1 THR 32 HA 0.06 0.26 0.99 -0.75 4.39 4.95 1z8yC1 THR 32 HB 0.05 -0.03 -0.05 -0.04 4.32 4.25 1z8yC1 THR 32 HG23 0.05 0.11 -0.33 -0.04 1.22 1.01 1z8yC1 VAL 33 H 0.03 0.29 0.11 -0.55 8.24 8.11 1z8yC1 VAL 33 HA 0.02 -0.08 0.27 -0.75 4.13 3.60 1z8yC1 VAL 33 HB 0.02 -0.14 -0.11 -0.04 2.12 1.85 1z8yC1 VAL 33 HG13 0.00 0.03 -0.03 -0.04 0.97 0.93 1z8yC1 VAL 33 HG23 0.02 0.03 -0.14 -0.04 0.95 0.82 1z8yC1 MET 34 H 0.02 0.11 -0.20 -0.55 8.47 7.86 1z8yC1 MET 34 HA 0.00 0.11 0.63 -0.75 4.52 4.51 1z8yC1 MET 34 HB2 -0.00 -0.06 0.04 -0.04 2.15 2.09 1z8yC1 MET 34 HB3 -0.03 -0.01 -0.02 -0.04 2.03 1.92 1z8yC1 MET 34 HG2 0.02 0.03 -0.01 -0.04 2.63 2.63 1z8yC1 MET 34 HG3 -0.04 0.04 0.03 -0.04 2.56 2.55 1z8yC1 MET 34 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 1z8yC1 SER 35 H 0.01 -0.06 -0.04 -0.55 8.46 7.82 1z8yC1 SER 35 HA 0.02 0.09 0.30 -0.75 4.49 4.14 1z8yC1 SER 35 HB2 0.01 0.03 0.12 -0.04 3.95 4.06 1z8yC1 SER 35 HB3 -0.00 0.28 0.10 -0.04 3.93 4.27 1z8yC1 SER 36 H 0.03 0.14 0.13 -0.55 8.46 8.21 1z8yC1 SER 36 HA 0.02 0.14 0.46 -0.75 4.49 4.37 1z8yC1 SER 36 HB2 0.05 -0.08 0.08 -0.04 3.95 3.96 1z8yC1 SER 36 HB3 0.05 -0.03 0.14 -0.04 3.93 4.04 1z8yC1 GLU 37 H 0.04 0.22 0.06 -0.55 8.60 8.37 1z8yC1 GLU 37 HA 0.05 0.11 0.38 -0.75 4.29 4.08 1z8yC1 GLU 37 HB2 0.02 -0.13 0.13 -0.04 2.09 2.08 1z8yC1 GLU 37 HB3 0.03 0.05 -0.07 -0.04 1.99 1.96 1z8yC1 GLU 37 HG2 0.01 0.12 -0.49 -0.04 2.34 1.94 1z8yC1 GLU 37 HG3 0.01 -0.04 -0.08 -0.04 2.34 2.19 1z8yC1 VAL 38 H 0.09 0.84 0.36 -0.55 8.24 8.98 1z8yC1 VAL 38 HA 0.07 0.28 1.03 -0.75 4.13 4.76 1z8yC1 VAL 38 HB 0.09 -0.01 0.11 -0.04 2.12 2.27 1z8yC1 VAL 38 HG13 0.19 0.04 0.24 -0.04 0.97 1.39 1z8yC1 VAL 38 HG23 0.09 0.03 -0.12 -0.04 0.95 0.90 1z8yC1 LEU 39 H 0.05 0.55 0.35 -0.55 8.37 8.77 1z8yC1 LEU 39 HA -0.04 0.29 1.10 -0.75 4.35 4.94 1z8yC1 LEU 39 HB2 0.02 -0.11 -0.11 -0.04 1.64 1.40 1z8yC1 LEU 39 HB3 0.02 -0.07 0.15 -0.04 1.64 1.71 1z8yC1 LEU 39 HG -0.04 0.21 -0.08 -0.04 1.64 1.70 1z8yC1 LEU 39 HD13 0.01 -0.05 -0.05 -0.04 0.93 0.80 1z8yC1 LEU 39 HD23 -0.04 0.03 -0.28 -0.04 0.89 0.57 1z8yC1 PRO 40 HA -0.02 0.05 0.77 -0.51 4.44 4.73 1z8yC1 PRO 40 HB2 -0.21 -0.03 -0.05 -0.04 2.28 1.95 1z8yC1 PRO 40 HB3 -0.05 0.17 0.04 -0.04 2.02 2.14 1z8yC1 PRO 40 HG2 -0.57 -0.01 -0.04 -0.04 2.03 1.37 1z8yC1 PRO 40 HG3 0.08 -0.03 -0.07 -0.04 2.03 1.98 1z8yC1 PRO 40 HD2 -0.39 0.31 0.28 -0.04 3.68 3.82 1z8yC1 PRO 40 HD3 -0.00 0.12 -0.39 -0.04 3.65 3.33 1z8yC1 SER 41 H 0.02 0.26 0.01 -0.55 8.46 8.21 1z8yC1 SER 41 HA -0.02 0.10 0.55 -0.75 4.49 4.37 1z8yC1 SER 41 HB2 -0.02 0.03 0.06 -0.04 3.95 3.99 1z8yC1 SER 41 HB3 0.01 -0.06 0.06 -0.04 3.93 3.90 1z8yC1 THR 42 H -0.01 0.18 0.24 -0.55 8.28 8.14 1z8yC1 THR 42 HA 0.06 0.61 1.04 -0.75 4.39 5.36 1z8yC1 THR 42 HB -0.03 -0.19 -0.08 -0.04 4.32 3.98 1z8yC1 THR 42 HG23 -0.10 0.07 -0.30 -0.04 1.22 0.85 1z8yC1 ASN 43 H 0.04 0.05 0.24 -0.55 8.53 8.32 1z8yC1 ASN 43 HA 0.01 0.17 0.89 -0.75 4.76 5.08 1z8yC1 ASN 43 HB2 0.13 -0.02 0.10 -0.04 2.88 3.05 1z8yC1 ASN 43 HB3 0.04 0.06 -0.05 -0.04 2.79 2.80 1z8yC1 ASN 43 HD21 -0.16 -0.01 -0.11 -0.04 7.03 6.71 1z8yC1 ASN 43 HD22 0.24 -0.01 -0.06 -0.04 7.74 7.86 1z8yC1 GLN 44 H -0.02 0.14 0.08 -0.55 8.47 8.12 1z8yC1 GLN 44 HA -0.08 0.03 0.38 -0.75 4.36 3.93 1z8yC1 GLN 44 HB2 -0.04 -0.02 0.17 -0.04 2.15 2.22 1z8yC1 GLN 44 HB3 -0.06 0.10 0.04 -0.04 2.02 2.07 1z8yC1 GLN 44 HG2 -0.04 -0.00 -0.01 -0.04 2.40 2.31 1z8yC1 GLN 44 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 1z8yC1 GLN 44 HE21 0.02 -0.05 0.01 -0.04 6.97 6.91 1z8yC1 GLN 44 HE22 0.01 0.01 -0.00 -0.04 7.69 7.66 1z8yC1 GLU 45 H -0.20 0.68 0.63 -0.55 8.60 9.17 1z8yC1 GLU 45 HA -0.02 0.05 0.75 -0.75 4.29 4.32 1z8yC1 GLU 45 HB2 -0.07 0.04 0.03 -0.04 2.09 2.05 1z8yC1 GLU 45 HB3 -0.60 -0.04 0.03 -0.04 1.99 1.33 1z8yC1 GLU 45 HG2 0.29 -0.03 -0.05 -0.04 2.34 2.51 1z8yC1 GLU 45 HG3 0.22 -0.08 -0.02 -0.04 2.34 2.42 1z8yC1 TYR 46 H -0.46 0.34 0.33 -0.55 8.29 7.96 1z8yC1 TYR 46 HA -0.05 0.21 0.30 -0.75 4.56 4.26 1z8yC1 TYR 46 HB2 0.12 -0.17 0.05 -0.04 3.06 3.02 1z8yC1 TYR 46 HB3 0.18 0.14 -0.07 -0.04 2.98 3.18 1z8yC1 TYR 46 HD2 0.01 0.02 -0.42 -0.04 7.15 6.72 1z8yC1 TYR 46 HE2 -0.06 0.10 -0.18 -0.04 6.85 6.67 1z8yC1 ILE 47 H 0.26 0.27 0.30 -0.55 8.25 8.52 1z8yC1 ILE 47 HA 0.09 0.28 1.18 -0.75 4.18 4.98 1z8yC1 ILE 47 HB 0.01 0.04 -0.11 -0.04 1.89 1.78 1z8yC1 ILE 47 HG12 0.02 0.12 -0.47 -0.04 1.49 1.12 1z8yC1 ILE 47 HG13 -0.02 -0.17 -0.23 -0.04 1.21 0.75 1z8yC1 ILE 47 HG23 0.03 0.03 -0.07 -0.04 0.93 0.88 1z8yC1 ILE 47 HD13 0.12 0.05 0.06 -0.04 0.88 1.07 1z8yC1 THR 48 H 0.01 0.49 0.38 -0.55 8.28 8.61 1z8yC1 THR 48 HA -0.13 0.24 0.89 -0.75 4.39 4.63 1z8yC1 THR 48 HB -0.31 0.07 -0.03 -0.04 4.32 4.01 1z8yC1 THR 48 HG23 -0.52 -0.01 -0.10 -0.04 1.22 0.55 1z8yC1 CYS 49 H -0.21 0.34 0.23 -0.55 8.50 8.32 1z8yC1 CYS 49 HA -1.37 0.16 0.62 -0.75 4.58 3.23 1z8yC1 CYS 49 HB2 -0.17 0.00 -0.05 -0.04 2.97 2.71 1z8yC1 CYS 49 HB3 -0.28 -0.18 0.25 -0.04 2.97 2.72 1z8yC1 LYS 50 H -0.20 0.21 0.15 -0.55 8.42 8.03 1z8yC1 LYS 50 HA 0.16 -0.03 0.77 -0.75 4.32 4.47 1z8yC1 LYS 50 HB2 0.14 -0.03 0.11 -0.04 1.87 2.06 1z8yC1 LYS 50 HB3 -0.01 0.03 0.08 -0.04 1.79 1.85 1z8yC1 LYS 50 HG2 -0.26 0.36 0.04 -0.04 1.46 1.56 1z8yC1 LYS 50 HG3 -0.18 -0.18 0.21 -0.04 1.46 1.27 1z8yC1 LYS 50 HD2 -0.00 -0.06 0.07 -0.04 1.69 1.65 1z8yC1 LYS 50 HD3 -0.04 0.02 0.04 -0.04 1.68 1.66 1z8yC1 LYS 50 HE2 -0.23 0.14 0.08 -0.04 2.99 2.94 1z8yC1 LYS 50 HE3 -0.24 -0.09 0.09 -0.04 2.99 2.70 1z8yC1 PHE 51 H -0.21 0.07 0.21 -0.55 8.34 7.85 1z8yC1 PHE 51 HA -0.03 0.04 0.93 -0.75 4.62 4.81 1z8yC1 PHE 51 HB2 -0.02 0.18 0.04 -0.04 3.15 3.31 1z8yC1 PHE 51 HB3 -0.03 -0.02 -0.10 -0.04 3.06 2.87 1z8yC1 PHE 51 HD2 -0.01 -0.01 -0.10 -0.04 7.28 7.12 1z8yC1 PHE 51 HE2 0.02 -0.07 -0.04 -0.04 7.38 7.25 1z8yC1 PHE 51 HZ 0.03 0.26 -0.09 -0.04 7.32 7.48 1z8yC1 THR 52 H 0.14 0.95 0.23 -0.55 8.28 9.06 1z8yC1 THR 52 HA -0.11 0.12 0.85 -0.75 4.39 4.49 1z8yC1 THR 52 HB -0.03 -0.13 -0.04 -0.04 4.32 4.08 1z8yC1 THR 52 HG23 0.01 0.05 -0.21 -0.04 1.22 1.03 1z8yC1 THR 53 H -0.03 0.14 0.11 -0.55 8.28 7.96 1z8yC1 THR 53 HA 0.01 0.17 0.73 -0.75 4.39 4.55 1z8yC1 THR 53 HB -0.05 -0.01 0.06 -0.04 4.32 4.27 1z8yC1 THR 53 HG23 -0.33 0.02 -0.20 -0.04 1.22 0.67 1z8yC1 VAL 54 H -0.31 0.75 0.37 -0.55 8.24 8.51 1z8yC1 VAL 54 HA -0.19 0.19 1.04 -0.75 4.13 4.42 1z8yC1 VAL 54 HB -0.32 -0.00 -0.12 -0.04 2.12 1.63 1z8yC1 VAL 54 HG13 -1.64 0.03 -0.04 -0.04 0.97 -0.72 1z8yC1 VAL 54 HG23 -0.18 0.01 -0.10 -0.04 0.95 0.63 1z8yC1 VAL 55 H -0.13 0.23 0.10 -0.55 8.24 7.89 1z8yC1 VAL 55 HA -0.14 0.22 1.20 -0.75 4.13 4.65 1z8yC1 VAL 55 HB -0.02 -0.06 0.15 -0.04 2.12 2.15 1z8yC1 VAL 55 HG13 0.01 0.15 -0.01 -0.04 0.97 1.08 1z8yC1 VAL 55 HG23 -0.26 -0.03 -0.23 -0.04 0.95 0.39 1z8yC1 PRO 56 HA 0.00 0.02 0.30 -0.51 4.44 4.25 1z8yC1 PRO 56 HB2 0.05 0.11 -0.03 -0.04 2.28 2.37 1z8yC1 PRO 56 HB3 0.04 -0.04 0.09 -0.04 2.02 2.07 1z8yC1 PRO 56 HG2 0.14 0.02 -0.10 -0.04 2.03 2.04 1z8yC1 PRO 56 HG3 0.09 -0.02 -0.10 -0.04 2.03 1.96 1z8yC1 PRO 56 HD2 0.00 0.30 -0.05 -0.04 3.68 3.89 1z8yC1 PRO 56 HD3 -0.13 0.09 -0.33 -0.04 3.65 3.24 1z8yC1 SER 57 H 0.02 0.03 0.14 -0.55 8.46 8.11 1z8yC1 SER 57 HA 0.02 0.14 0.66 -0.75 4.49 4.55 1z8yC1 SER 57 HB2 0.02 -0.06 0.07 -0.04 3.95 3.94 1z8yC1 SER 57 HB3 0.01 0.09 0.07 -0.04 3.93 4.06 1z8yC1 PRO 58 HA 0.02 0.22 0.50 -0.51 4.44 4.68 1z8yC1 PRO 58 HB2 0.01 -0.07 -0.09 -0.04 2.28 2.09 1z8yC1 PRO 58 HB3 0.00 0.07 -0.03 -0.04 2.02 2.03 1z8yC1 PRO 58 HG2 0.02 -0.05 -0.18 -0.04 2.03 1.78 1z8yC1 PRO 58 HG3 0.00 0.07 -0.12 -0.04 2.03 1.94 1z8yC1 PRO 58 HD2 0.02 0.06 0.20 -0.04 3.68 3.91 1z8yC1 PRO 58 HD3 0.02 0.40 0.24 -0.04 3.65 4.27 1z8yC1 LYS 59 H 0.04 0.46 0.25 -0.55 8.42 8.62 1z8yC1 LYS 59 HA 0.02 0.23 1.02 -0.75 4.32 4.84 1z8yC1 LYS 59 HB2 0.04 -0.13 0.22 -0.04 1.87 1.96 1z8yC1 LYS 59 HB3 0.03 0.03 -0.00 -0.04 1.79 1.80 1z8yC1 LYS 59 HG2 0.04 0.10 -0.10 -0.04 1.46 1.46 1z8yC1 LYS 59 HG3 0.04 -0.05 -0.03 -0.04 1.46 1.38 1z8yC1 LYS 59 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 1z8yC1 LYS 59 HD3 0.02 0.17 -0.14 -0.04 1.68 1.69 1z8yC1 LYS 59 HE2 0.03 0.11 -0.10 -0.04 2.99 2.99 1z8yC1 LYS 59 HE3 0.03 -0.06 -0.05 -0.04 2.99 2.87 1z8yC1 ILE 60 H 0.01 0.00 0.07 -0.55 8.25 7.78 1z8yC1 ILE 60 HA 0.06 0.19 0.81 -0.75 4.18 4.48 1z8yC1 ILE 60 HB 0.01 -0.05 -0.01 -0.04 1.89 1.80 1z8yC1 ILE 60 HG12 -0.01 -0.03 -0.12 -0.04 1.49 1.28 1z8yC1 ILE 60 HG13 -0.06 0.03 -0.02 -0.04 1.21 1.13 1z8yC1 ILE 60 HG23 -0.00 0.01 -0.12 -0.04 0.93 0.77 1z8yC1 ILE 60 HD13 -0.01 0.03 0.10 -0.04 0.88 0.95 1z8yC1 LYS 61 H 0.04 0.50 0.24 -0.55 8.42 8.64 1z8yC1 LYS 61 HA 0.02 0.14 0.70 -0.75 4.32 4.43 1z8yC1 LYS 61 HB2 0.02 0.06 -0.23 -0.04 1.87 1.68 1z8yC1 LYS 61 HB3 0.03 -0.01 -0.02 -0.04 1.79 1.75 1z8yC1 LYS 61 HG2 0.02 0.01 -0.45 -0.04 1.46 1.00 1z8yC1 LYS 61 HG3 0.02 0.01 -0.07 -0.04 1.46 1.37 1z8yC1 LYS 61 HD2 0.02 0.01 -0.14 -0.04 1.69 1.54 1z8yC1 LYS 61 HD3 0.02 -0.02 -0.34 -0.04 1.68 1.29 1z8yC1 LYS 61 HE2 0.01 -0.01 -0.10 -0.04 2.99 2.85 1z8yC1 LYS 61 HE3 0.01 0.01 -0.07 -0.04 2.99 2.90 1z8yC1 CYS 62 H 0.02 0.20 0.04 -0.55 8.50 8.21 1z8yC1 CYS 62 HA 0.02 -0.01 0.36 -0.75 4.58 4.20 1z8yC1 CYS 62 HB2 0.04 0.08 0.07 -0.04 2.97 3.11 1z8yC1 CYS 62 HB3 0.05 -0.17 0.04 -0.04 2.97 2.85 1z8yC1 CYS 63 H 0.01 0.04 0.01 -0.55 8.50 8.00 1z8yC1 CYS 63 HA 0.02 -0.05 0.16 -0.75 4.58 3.95 1z8yC1 CYS 63 HB2 0.06 0.17 0.05 -0.04 2.97 3.20 1z8yC1 CYS 63 HB3 0.08 -0.01 0.12 -0.04 2.97 3.12 1z8yC1 GLY 64 H 0.01 0.36 -0.03 -0.55 8.43 8.23 1z8yC1 GLY 64 HA2 0.01 0.07 0.63 -0.51 4.01 4.22 1z8yC1 GLY 64 HA3 0.01 0.04 0.12 -0.51 4.01 3.68 1z8yC1 SER 65 H 0.01 0.17 0.13 -0.55 8.46 8.22 1z8yC1 SER 65 HA 0.01 0.21 0.98 -0.75 4.49 4.93 1z8yC1 SER 65 HB2 0.00 -0.04 0.01 -0.04 3.95 3.89 1z8yC1 SER 65 HB3 0.00 -0.04 0.11 -0.04 3.93 3.96 1z8yC1 LEU 66 H 0.02 0.13 0.16 -0.55 8.37 8.13 1z8yC1 LEU 66 HA 0.02 0.19 0.78 -0.75 4.35 4.58 1z8yC1 LEU 66 HB2 0.04 -0.03 -0.05 -0.04 1.64 1.56 1z8yC1 LEU 66 HB3 0.03 -0.07 0.01 -0.04 1.64 1.57 1z8yC1 LEU 66 HG 0.03 0.02 -0.08 -0.04 1.64 1.57 1z8yC1 LEU 66 HD13 0.03 -0.01 -0.37 -0.04 0.93 0.53 1z8yC1 LEU 66 HD23 0.04 -0.03 -0.13 -0.04 0.89 0.74 1z8yC1 GLU 67 H 0.02 0.22 -0.02 -0.55 8.60 8.27 1z8yC1 GLU 67 HA 0.01 0.04 0.35 -0.75 4.29 3.93 1z8yC1 GLU 67 HB2 0.01 0.14 -0.13 -0.04 2.09 2.07 1z8yC1 GLU 67 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 1z8yC1 GLU 67 HG2 0.01 0.13 -0.26 -0.04 2.34 2.18 1z8yC1 GLU 67 HG3 0.00 -0.02 0.03 -0.04 2.34 2.32 1z8yC1 CYS 68 H 0.02 0.09 0.05 -0.55 8.50 8.12 1z8yC1 CYS 68 HA 0.06 0.09 0.56 -0.75 4.58 4.53 1z8yC1 CYS 68 HB2 0.13 0.15 -0.00 -0.04 2.97 3.21 1z8yC1 CYS 68 HB3 0.07 -0.04 0.01 -0.04 2.97 2.98 1z8yC1 GLN 69 H 0.07 0.11 0.18 -0.55 8.47 8.29 1z8yC1 GLN 69 HA 0.04 0.14 0.69 -0.75 4.36 4.47 1z8yC1 GLN 69 HB2 0.02 -0.01 0.05 -0.04 2.15 2.17 1z8yC1 GLN 69 HB3 0.02 -0.04 0.04 -0.04 2.02 2.00 1z8yC1 GLN 69 HG2 -0.00 0.21 0.04 -0.04 2.40 2.61 1z8yC1 GLN 69 HG3 0.01 -0.05 0.09 -0.04 2.39 2.40 1z8yC1 GLN 69 HE21 -0.02 -0.07 0.01 -0.04 6.97 6.85 1z8yC1 GLN 69 HE22 -0.03 0.09 0.02 -0.04 7.69 7.74 1z8yC1 PRO 70 HA 0.16 0.09 0.45 -0.51 4.44 4.64 1z8yC1 PRO 70 HB2 0.01 -0.01 0.02 -0.04 2.28 2.25 1z8yC1 PRO 70 HB3 0.05 0.06 0.08 -0.04 2.02 2.18 1z8yC1 PRO 70 HG2 0.02 0.02 0.07 -0.04 2.03 2.10 1z8yC1 PRO 70 HG3 0.04 0.07 0.03 -0.04 2.03 2.13 1z8yC1 PRO 70 HD2 0.02 0.08 0.22 -0.04 3.68 3.96 1z8yC1 PRO 70 HD3 0.04 0.23 0.15 -0.04 3.65 4.02 1z8yC1 ALA 71 H -0.03 0.28 0.20 -0.55 8.40 8.31 1z8yC1 ALA 71 HA -0.23 0.19 0.96 -0.75 4.34 4.51 1z8yC1 ALA 71 HB3 -1.06 0.01 -0.01 -0.04 1.41 0.30 1z8yC1 ALA 72 H -0.25 0.15 0.16 -0.55 8.40 7.92 1z8yC1 ALA 72 HA -0.12 0.09 0.31 -0.75 4.34 3.86 1z8yC1 ALA 72 HB3 -0.23 -0.00 0.09 -0.04 1.41 1.23 1z8yC1 HIS 73 H -0.31 -0.05 -0.30 -0.55 8.41 7.20 1z8yC1 HIS 73 HA -0.19 0.03 0.27 -0.75 4.63 3.99 1z8yC1 HIS 73 HB2 -0.35 0.01 -0.02 -0.04 3.26 2.86 1z8yC1 HIS 73 HB3 -0.46 0.03 0.06 -0.04 3.20 2.78 1z8yC1 HIS 73 HD2 -0.63 -0.05 -0.02 -0.04 6.97 6.23 1z8yC1 HIS 73 HE1 -0.19 0.02 -0.02 -0.04 7.75 7.51 1z8yC1 ALA 74 H 0.11 0.15 0.25 -0.55 8.40 8.36 1z8yC1 ALA 74 HA 0.03 0.15 0.79 -0.75 4.34 4.56 1z8yC1 ALA 74 HB3 0.03 0.09 0.13 -0.04 1.41 1.63 1z8yC1 ASP 75 H 0.02 0.24 0.37 -0.55 8.40 8.48 1z8yC1 ASP 75 HA 0.00 0.10 0.40 -0.75 4.63 4.38 1z8yC1 ASP 75 HB2 -0.06 -0.03 -0.13 -0.04 2.71 2.45 1z8yC1 ASP 75 HB3 -0.01 0.05 0.27 -0.04 2.70 2.98 1z8yC1 TYR 76 H 0.18 0.25 -0.22 -0.55 8.29 7.96 1z8yC1 TYR 76 HA 0.09 0.10 0.28 -0.75 4.56 4.28 1z8yC1 TYR 76 HB2 0.03 -0.13 -0.08 -0.04 3.06 2.84 1z8yC1 TYR 76 HB3 0.01 0.08 0.12 -0.04 2.98 3.15 1z8yC1 TYR 76 HD2 -0.00 -0.03 -0.05 -0.04 7.15 7.03 1z8yC1 TYR 76 HE2 0.01 0.01 -0.07 -0.04 6.85 6.76 1z8yC1 THR 77 H -0.36 0.55 0.45 -0.55 8.28 8.38 1z8yC1 THR 77 HA -0.27 0.19 1.01 -0.75 4.39 4.57 1z8yC1 THR 77 HB -0.10 0.13 -0.02 -0.04 4.32 4.30 1z8yC1 THR 77 HG23 -0.11 0.03 -0.15 -0.04 1.22 0.95 1z8yC1 CYS 78 H -0.19 0.38 0.25 -0.55 8.50 8.39 1z8yC1 CYS 78 HA -0.11 0.22 0.54 -0.75 4.58 4.47 1z8yC1 CYS 78 HB2 -0.01 0.04 0.21 -0.04 2.97 3.17 1z8yC1 CYS 78 HB3 -0.29 0.06 0.03 -0.04 2.97 2.73 1z8yC1 LYS 79 H 0.06 0.48 0.30 -0.55 8.42 8.70 1z8yC1 LYS 79 HA -0.09 0.10 0.61 -0.75 4.32 4.19 1z8yC1 LYS 79 HB2 -0.10 0.06 -0.15 -0.04 1.87 1.64 1z8yC1 LYS 79 HB3 -0.05 -0.03 -0.06 -0.04 1.79 1.60 1z8yC1 LYS 79 HG2 -0.80 0.09 -0.30 -0.04 1.46 0.42 1z8yC1 LYS 79 HG3 -0.27 -0.02 0.10 -0.04 1.46 1.23 1z8yC1 LYS 79 HD2 -0.28 -0.01 -0.02 -0.04 1.69 1.35 1z8yC1 LYS 79 HD3 -0.20 -0.02 -0.07 -0.04 1.68 1.35 1z8yC1 LYS 79 HE2 -1.05 -0.01 -0.22 -0.04 2.99 1.67 1z8yC1 LYS 79 HE3 -1.01 0.02 -0.11 -0.04 2.99 1.85 1z8yC1 VAL 80 H -0.11 0.17 0.18 -0.55 8.24 7.93 1z8yC1 VAL 80 HA 0.09 0.23 0.96 -0.75 4.13 4.66 1z8yC1 VAL 80 HB -0.04 0.02 0.12 -0.04 2.12 2.17 1z8yC1 VAL 80 HG13 0.02 0.05 -0.12 -0.04 0.97 0.89 1z8yC1 VAL 80 HG23 0.01 0.01 -0.14 -0.04 0.95 0.80 1z8yC1 PHE 81 H 0.32 0.54 0.44 -0.55 8.34 9.08 1z8yC1 PHE 81 HA -0.04 0.18 0.84 -0.75 4.62 4.85 1z8yC1 PHE 81 HB2 -0.06 -0.07 0.13 -0.04 3.15 3.10 1z8yC1 PHE 81 HB3 -0.09 0.05 0.11 -0.04 3.06 3.09 1z8yC1 PHE 81 HD2 -0.05 0.10 0.05 -0.04 7.28 7.34 1z8yC1 PHE 81 HE2 -0.04 -0.07 -0.16 -0.04 7.38 7.07 1z8yC1 PHE 81 HZ -0.03 -0.05 -0.41 -0.04 7.32 6.79 1z8yC1 GLY 82 H 0.06 0.30 0.23 -0.55 8.43 8.48 1z8yC1 GLY 82 HA2 0.00 0.36 0.96 -0.51 4.01 4.82 1z8yC1 GLY 82 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 1z8yC1 GLY 83 H -0.06 0.63 0.32 -0.55 8.43 8.77 1z8yC1 GLY 83 HA2 -0.11 -0.07 0.46 -0.51 4.01 3.78 1z8yC1 GLY 83 HA3 -0.07 0.04 0.46 -0.51 4.01 3.93 1z8yC1 VAL 84 H -0.11 0.10 -0.36 -0.55 8.24 7.33 1z8yC1 VAL 84 HA -0.31 0.19 0.27 -0.75 4.13 3.53 1z8yC1 VAL 84 HB -0.79 0.02 -0.20 -0.04 2.12 1.10 1z8yC1 VAL 84 HG13 -0.06 -0.00 -0.28 -0.04 0.97 0.60 1z8yC1 VAL 84 HG23 0.03 -0.03 -0.26 -0.04 0.95 0.64 1z8yC1 TYR 85 H -0.08 0.07 -0.20 -0.55 8.29 7.52 1z8yC1 TYR 85 HA -0.09 0.35 1.02 -0.75 4.56 5.08 1z8yC1 TYR 85 HB2 -0.10 -0.09 -0.04 -0.04 3.06 2.79 1z8yC1 TYR 85 HB3 -0.09 -0.14 -0.34 -0.04 2.98 2.36 1z8yC1 TYR 85 HD2 -0.04 0.14 -0.12 -0.04 7.15 7.10 1z8yC1 TYR 85 HE2 -0.02 0.00 -0.26 -0.04 6.85 6.53 1z8yC1 PRO 86 HA -0.50 0.44 0.31 -0.51 4.44 4.19 1z8yC1 PRO 86 HB2 -0.31 -0.05 0.02 -0.04 2.28 1.91 1z8yC1 PRO 86 HB3 -0.18 0.06 0.12 -0.04 2.02 1.98 1z8yC1 PRO 86 HG2 -0.09 -0.14 0.05 -0.04 2.03 1.81 1z8yC1 PRO 86 HG3 0.07 0.08 0.07 -0.04 2.03 2.22 1z8yC1 PRO 86 HD2 0.01 0.12 0.19 -0.04 3.68 3.95 1z8yC1 PRO 86 HD3 -0.09 0.34 0.14 -0.04 3.65 4.00 1z8yC1 PHE 87 H -0.52 -0.03 -0.05 -0.55 8.34 7.19 1z8yC1 PHE 87 HA -0.50 0.52 0.84 -0.75 4.62 4.72 1z8yC1 PHE 87 HB2 -3.02 -0.12 0.04 -0.04 3.15 -0.00 1z8yC1 PHE 87 HB3 -1.19 -0.13 0.23 -0.04 3.06 1.94 1z8yC1 PHE 87 HD2 -0.63 0.04 -0.03 -0.04 7.28 6.62 1z8yC1 PHE 87 HE2 -0.09 -0.03 -0.02 -0.04 7.38 7.20 1z8yC1 PHE 87 HZ -0.05 -0.04 0.01 -0.04 7.32 7.20 1z8yC1 MET 88 H -0.18 0.22 0.19 -0.55 8.47 8.15 1z8yC1 MET 88 HA -0.03 -0.06 0.44 -0.75 4.52 4.12 1z8yC1 MET 88 HB2 0.15 -0.04 0.11 -0.04 2.15 2.33 1z8yC1 MET 88 HB3 0.09 0.03 0.00 -0.04 2.03 2.12 1z8yC1 MET 88 HG2 0.10 0.01 -0.04 -0.04 2.63 2.66 1z8yC1 MET 88 HG3 0.06 0.07 -0.28 -0.04 2.56 2.36 1z8yC1 MET 88 HE3 0.16 -0.02 0.05 -0.04 2.10 2.26 1z8yC1 TRP 89 H 0.04 0.13 -0.09 -0.55 7.97 7.51 1z8yC1 TRP 89 HA 0.05 0.14 0.38 -0.75 4.62 4.44 1z8yC1 TRP 89 HB2 0.05 0.08 0.07 -0.04 3.23 3.39 1z8yC1 TRP 89 HB3 0.04 0.01 0.07 -0.04 3.23 3.31 1z8yC1 TRP 89 HD1 0.10 0.07 -0.27 -0.04 7.22 7.07 1z8yC1 TRP 89 HE1 0.17 0.05 -0.06 -0.04 10.20 10.32 1z8yC1 TRP 89 HE3 0.01 -0.01 0.05 -0.04 7.59 7.59 1z8yC1 TRP 89 HZ2 -0.32 0.04 -0.03 -0.04 7.44 7.09 1z8yC1 TRP 89 HZ3 -0.19 0.02 0.03 -0.04 7.13 6.95 1z8yC1 TRP 89 HH2 -0.80 0.03 0.00 -0.04 7.19 6.38 1z8yC1 GLY 90 H -0.29 0.07 -1.30 -0.55 8.43 6.36 1z8yC1 GLY 90 HA2 0.01 0.08 0.21 -0.51 4.01 3.80 1z8yC1 GLY 90 HA3 -0.11 0.08 0.02 -0.51 4.01 3.49 1z8yC1 GLY 91 H 0.02 0.29 -0.42 -0.55 8.43 7.77 1z8yC1 GLY 91 HA2 0.01 0.13 0.20 -0.51 4.01 3.85 1z8yC1 GLY 91 HA3 0.00 0.11 0.54 -0.51 4.01 4.15 1z8yC1 ALA 92 H -0.14 0.12 -0.35 -0.55 8.40 7.49 1z8yC1 ALA 92 HA -0.28 0.19 0.73 -0.75 4.34 4.22 1z8yC1 ALA 92 HB3 -0.18 0.00 -0.10 -0.04 1.41 1.09 1z8yC1 GLN 93 H -0.05 0.12 0.07 -0.55 8.47 8.06 1z8yC1 GLN 93 HA 0.01 -0.01 0.43 -0.75 4.36 4.03 1z8yC1 GLN 93 HB2 -0.02 0.27 0.09 -0.04 2.15 2.44 1z8yC1 GLN 93 HB3 0.01 -0.06 0.20 -0.04 2.02 2.13 1z8yC1 GLN 93 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 1z8yC1 GLN 93 HG3 -0.01 -0.00 -0.33 -0.04 2.39 2.01 1z8yC1 GLN 93 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1z8yC1 GLN 93 HE22 0.02 -0.00 -0.04 -0.04 7.69 7.63 1z8yC1 CYS 94 H -0.05 0.09 -0.31 -0.55 8.50 7.68 1z8yC1 CYS 94 HA 0.02 0.20 0.62 -0.75 4.58 4.66 1z8yC1 CYS 94 HB2 -0.06 0.18 -0.17 -0.04 2.97 2.87 1z8yC1 CYS 94 HB3 -0.03 -0.13 -0.09 -0.04 2.97 2.68 1z8yC1 PHE 95 H 0.15 0.08 0.06 -0.55 8.34 8.08 1z8yC1 PHE 95 HA 0.00 0.12 0.77 -0.75 4.62 4.76 1z8yC1 PHE 95 HB2 0.01 0.05 0.09 -0.04 3.15 3.25 1z8yC1 PHE 95 HB3 -0.01 -0.07 0.16 -0.04 3.06 3.10 1z8yC1 PHE 95 HD2 0.02 -0.03 0.00 -0.04 7.28 7.23 1z8yC1 PHE 95 HE2 0.04 -0.00 -0.02 -0.04 7.38 7.35 1z8yC1 PHE 95 HZ 0.05 0.01 -0.02 -0.04 7.32 7.31 1z8yC1 CYS 96 H 0.05 -0.03 0.04 -0.55 8.50 8.01 1z8yC1 CYS 96 HA -0.61 0.07 0.12 -0.75 4.58 3.41 1z8yC1 CYS 96 HB2 -0.10 -0.25 0.11 -0.04 2.97 2.69 1z8yC1 CYS 96 HB3 0.08 0.12 0.12 -0.04 2.97 3.25 1z8yC1 ASP 97 H -0.31 0.04 0.21 -0.55 8.40 7.79 1z8yC1 ASP 97 HA -1.18 0.41 0.57 -0.75 4.63 3.67 1z8yC1 ASP 97 HB2 -0.16 -0.00 0.17 -0.04 2.71 2.68 1z8yC1 ASP 97 HB3 -0.17 -0.09 0.14 -0.04 2.70 2.54 1z8yC1 SER 98 H -0.17 -0.17 0.11 -0.55 8.46 7.67 1z8yC1 SER 98 HA -0.18 0.29 0.94 -0.75 4.49 4.79 1z8yC1 SER 98 HB2 -0.08 0.01 0.15 -0.04 3.95 3.99 1z8yC1 SER 98 HB3 -0.11 0.10 -0.15 -0.04 3.93 3.73 1z8yC1 GLU 99 H -0.10 -0.12 0.07 -0.55 8.60 7.90 1z8yC1 GLU 99 HA -0.03 0.14 0.21 -0.75 4.29 3.86 1z8yC1 GLU 99 HB2 -0.02 -0.11 0.09 -0.04 2.09 2.01 1z8yC1 GLU 99 HB3 0.00 0.07 0.07 -0.04 1.99 2.09 1z8yC1 GLU 99 HG2 0.01 0.08 0.05 -0.04 2.34 2.45 1z8yC1 GLU 99 HG3 -0.01 0.09 0.05 -0.04 2.34 2.42 1z8yC1 ASN 100 H -0.07 -0.01 -0.80 -0.55 8.53 7.10 1z8yC1 ASN 100 HA 0.00 0.04 0.67 -0.75 4.76 4.71 1z8yC1 ASN 100 HB2 -0.02 -0.13 -0.12 -0.04 2.88 2.56 1z8yC1 ASN 100 HB3 0.04 0.08 -0.10 -0.04 2.79 2.77 1z8yC1 ASN 100 HD21 -0.18 0.39 -0.23 -0.04 7.03 6.96 1z8yC1 ASN 100 HD22 -0.15 -0.01 -0.39 -0.04 7.74 7.15 1z8yC1 SER 101 H 0.03 0.46 0.41 -0.55 8.46 8.81 1z8yC1 SER 101 HA 0.04 0.36 1.17 -0.75 4.49 5.30 1z8yC1 SER 101 HB2 0.04 0.01 0.19 -0.04 3.95 4.14 1z8yC1 SER 101 HB3 0.02 0.05 0.13 -0.04 3.93 4.09 1z8yC1 GLN 102 H 0.12 0.36 0.30 -0.55 8.47 8.71 1z8yC1 GLN 102 HA 0.08 0.34 1.08 -0.75 4.36 5.10 1z8yC1 GLN 102 HB2 0.13 -0.06 -0.12 -0.04 2.15 2.05 1z8yC1 GLN 102 HB3 0.03 -0.03 0.05 -0.04 2.02 2.03 1z8yC1 GLN 102 HG2 0.03 0.09 -0.46 -0.04 2.40 2.03 1z8yC1 GLN 102 HG3 0.06 -0.06 -0.24 -0.04 2.39 2.12 1z8yC1 GLN 102 HE21 -0.22 0.38 0.14 -0.04 6.97 7.23 1z8yC1 GLN 102 HE22 -0.13 -0.04 -0.15 -0.04 7.69 7.33 1z8yC1 MET 103 H 0.07 0.60 0.28 -0.55 8.47 8.87 1z8yC1 MET 103 HA 0.12 0.14 0.86 -0.75 4.52 4.89 1z8yC1 MET 103 HB2 0.06 -0.05 0.05 -0.04 2.15 2.17 1z8yC1 MET 103 HB3 0.06 -0.05 0.18 -0.04 2.03 2.18 1z8yC1 MET 103 HG2 0.07 0.11 -0.26 -0.04 2.63 2.52 1z8yC1 MET 103 HG3 0.06 -0.07 -0.05 -0.04 2.56 2.46 1z8yC1 MET 103 HE3 0.04 0.03 -0.20 -0.04 2.10 1.93 1z8yC1 SER 104 H 0.17 0.48 0.37 -0.55 8.46 8.93 1z8yC1 SER 104 HA 0.04 0.23 1.03 -0.75 4.49 5.04 1z8yC1 SER 104 HB2 0.25 0.00 0.11 -0.04 3.95 4.27 1z8yC1 SER 104 HB3 0.04 0.02 0.06 -0.04 3.93 4.01 1z8yC1 GLU 105 H 0.02 0.40 0.17 -0.55 8.60 8.65 1z8yC1 GLU 105 HA -0.08 0.13 0.48 -0.75 4.29 4.06 1z8yC1 GLU 105 HB2 0.06 0.09 0.21 -0.04 2.09 2.41 1z8yC1 GLU 105 HB3 0.05 0.01 -0.01 -0.04 1.99 2.00 1z8yC1 GLU 105 HG2 0.07 -0.03 -0.22 -0.04 2.34 2.13 1z8yC1 GLU 105 HG3 0.11 0.01 -0.24 -0.04 2.34 2.18 1z8yC1 ALA 106 H -0.10 0.56 0.36 -0.55 8.40 8.68 1z8yC1 ALA 106 HA -0.07 0.15 0.61 -0.75 4.34 4.27 1z8yC1 ALA 106 HB3 -0.20 0.02 -0.03 -0.04 1.41 1.16 1z8yC1 TYR 107 H -0.38 0.62 0.39 -0.55 8.29 8.37 1z8yC1 TYR 107 HA -0.02 0.21 0.35 -0.75 4.56 4.34 1z8yC1 TYR 107 HB2 0.10 0.12 0.10 -0.04 3.06 3.34 1z8yC1 TYR 107 HB3 0.18 0.01 -0.07 -0.04 2.98 3.07 1z8yC1 TYR 107 HD2 0.04 0.05 -0.31 -0.04 7.15 6.90 1z8yC1 TYR 107 HE2 -0.09 0.01 -0.12 -0.04 6.85 6.62 1z8yC1 VAL 108 H 0.19 0.75 0.28 -0.55 8.24 8.91 1z8yC1 VAL 108 HA 0.04 0.20 1.17 -0.75 4.13 4.78 1z8yC1 VAL 108 HB -0.06 0.00 -0.02 -0.04 2.12 2.00 1z8yC1 VAL 108 HG13 0.01 -0.03 -0.24 -0.04 0.97 0.67 1z8yC1 VAL 108 HG23 -0.13 -0.01 -0.18 -0.04 0.95 0.59 1z8yC1 GLU 109 H 0.09 0.69 0.34 -0.55 8.60 9.18 1z8yC1 GLU 109 HA 0.12 0.17 0.92 -0.75 4.29 4.74 1z8yC1 GLU 109 HB2 0.12 -0.03 -0.07 -0.04 2.09 2.07 1z8yC1 GLU 109 HB3 0.04 0.01 -0.02 -0.04 1.99 1.99 1z8yC1 GLU 109 HG2 0.05 0.23 -0.02 -0.04 2.34 2.56 1z8yC1 GLU 109 HG3 0.09 -0.02 0.08 -0.04 2.34 2.45 1z8yC1 LEU 110 H 0.04 0.18 0.09 -0.55 8.37 8.14 1z8yC1 LEU 110 HA 0.06 -0.04 0.35 -0.75 4.35 3.96 1z8yC1 LEU 110 HB2 -0.01 0.05 0.05 -0.04 1.64 1.69 1z8yC1 LEU 110 HB3 -0.03 0.03 -0.00 -0.04 1.64 1.60 1z8yC1 LEU 110 HG 0.00 -0.02 -0.02 -0.04 1.64 1.56 1z8yC1 LEU 110 HD13 -0.04 0.03 -0.10 -0.04 0.93 0.78 1z8yC1 LEU 110 HD23 -0.02 -0.03 -0.18 -0.04 0.89 0.62 1z8yC1 SER 111 H 0.02 0.41 0.35 -0.55 8.46 8.69 1z8yC1 SER 111 HA -0.01 0.06 0.20 -0.75 4.49 3.99 1z8yC1 SER 111 HB2 -0.04 -0.12 0.03 -0.04 3.95 3.78 1z8yC1 SER 111 HB3 -0.05 0.06 -0.38 -0.04 3.93 3.52 1z8yC1 ALA 112 H -0.02 0.13 0.14 -0.55 8.40 8.10 1z8yC1 ALA 112 HA -0.01 0.20 0.52 -0.75 4.34 4.30 1z8yC1 ALA 112 HB3 -0.01 0.02 0.09 -0.04 1.41 1.46 1z8yC1 ASP 113 H -0.01 0.07 -0.07 -0.55 8.40 7.84 1z8yC1 ASP 113 HA 0.00 0.09 0.22 -0.75 4.63 4.19 1z8yC1 ASP 113 HB2 0.00 -0.02 0.00 -0.04 2.71 2.65 1z8yC1 ASP 113 HB3 0.02 0.04 0.08 -0.04 2.70 2.81 1z8yC1 CYS 114 H -0.04 0.19 -1.05 -0.55 8.50 7.06 1z8yC1 CYS 114 HA -0.07 0.13 0.23 -0.75 4.58 4.11 1z8yC1 CYS 114 HB2 -0.07 -0.05 -0.02 -0.04 2.97 2.78 1z8yC1 CYS 114 HB3 -0.08 0.10 -0.04 -0.04 2.97 2.91 1z8yC1 ALA 115 H -0.05 0.24 -0.17 -0.55 8.40 7.87 1z8yC1 ALA 115 HA -0.17 0.01 0.09 -0.75 4.34 3.51 1z8yC1 ALA 115 HB3 -0.05 -0.01 -0.01 -0.04 1.41 1.30 1z8yC1 SER 116 H 0.00 0.06 -0.48 -0.55 8.46 7.49 1z8yC1 SER 116 HA 0.03 -0.00 0.45 -0.75 4.49 4.21 1z8yC1 SER 116 HB2 0.03 0.12 0.20 -0.04 3.95 4.26 1z8yC1 SER 116 HB3 0.03 -0.05 0.01 -0.04 3.93 3.89 1z8yC1 ASP 117 H 0.05 0.40 0.10 -0.55 8.40 8.40 1z8yC1 ASP 117 HA 0.03 0.22 1.11 -0.75 4.63 5.23 1z8yC1 ASP 117 HB2 0.05 0.02 0.02 -0.04 2.71 2.77 1z8yC1 ASP 117 HB3 0.06 -0.04 -0.05 -0.04 2.70 2.64 1z8yC1 HIS 118 H -0.26 0.28 0.23 -0.55 8.41 8.12 1z8yC1 HIS 118 HA -0.25 0.03 0.67 -0.75 4.63 4.33 1z8yC1 HIS 118 HB2 -0.14 -0.04 0.21 -0.04 3.26 3.25 1z8yC1 HIS 118 HB3 -0.14 0.15 -0.12 -0.04 3.20 3.04 1z8yC1 HIS 118 HD2 -0.07 0.12 -0.46 -0.04 6.97 6.52 1z8yC1 HIS 118 HE1 -0.04 -0.06 -0.08 -0.04 7.75 7.52 1z8yC1 ALA 119 H 0.05 0.46 0.41 -0.55 8.40 8.78 1z8yC1 ALA 119 HA -0.07 0.29 1.17 -0.75 4.34 4.98 1z8yC1 ALA 119 HB3 0.20 -0.02 -0.02 -0.04 1.41 1.53 1z8yC1 GLN 120 H -0.02 0.49 0.39 -0.55 8.47 8.79 1z8yC1 GLN 120 HA -0.03 0.33 1.39 -0.75 4.36 5.30 1z8yC1 GLN 120 HB2 -0.06 0.06 0.06 -0.04 2.15 2.17 1z8yC1 GLN 120 HB3 0.00 -0.01 0.01 -0.04 2.02 1.99 1z8yC1 GLN 120 HG2 -0.03 0.04 0.24 -0.04 2.40 2.61 1z8yC1 GLN 120 HG3 -0.03 -0.07 -0.01 -0.04 2.39 2.23 1z8yC1 GLN 120 HE21 -0.02 0.06 -0.05 -0.04 6.97 6.92 1z8yC1 GLN 120 HE22 -0.02 -0.04 -0.09 -0.04 7.69 7.50 1z8yC1 ALA 121 H -0.44 0.62 0.33 -0.55 8.40 8.36 1z8yC1 ALA 121 HA -0.33 0.18 0.95 -0.75 4.34 4.38 1z8yC1 ALA 121 HB3 -2.21 -0.02 0.05 -0.04 1.41 -0.81 1z8yC1 ILE 122 H 0.08 0.65 0.42 -0.55 8.25 8.85 1z8yC1 ILE 122 HA -0.07 0.18 0.86 -0.75 4.18 4.40 1z8yC1 ILE 122 HB -0.03 -0.02 -0.23 -0.04 1.89 1.56 1z8yC1 ILE 122 HG12 -0.02 -0.08 -0.10 -0.04 1.49 1.25 1z8yC1 ILE 122 HG13 -0.03 -0.01 -0.50 -0.04 1.21 0.63 1z8yC1 ILE 122 HG23 0.02 0.07 -0.24 -0.04 0.93 0.75 1z8yC1 ILE 122 HD13 -0.04 0.02 -0.17 -0.04 0.88 0.66 1z8yC1 LYS 123 H -0.00 -0.03 0.20 -0.55 8.42 8.04 1z8yC1 LYS 123 HA -0.11 0.28 1.14 -0.75 4.32 4.88 1z8yC1 LYS 123 HB2 -0.03 -0.12 0.26 -0.04 1.87 1.94 1z8yC1 LYS 123 HB3 -0.48 0.09 0.03 -0.04 1.79 1.38 1z8yC1 LYS 123 HG2 0.11 -0.01 -0.15 -0.04 1.46 1.38 1z8yC1 LYS 123 HG3 0.10 -0.04 0.00 -0.04 1.46 1.48 1z8yC1 LYS 123 HD2 0.11 0.01 0.01 -0.04 1.69 1.78 1z8yC1 LYS 123 HD3 0.19 0.10 0.06 -0.04 1.68 1.99 1z8yC1 LYS 123 HE2 0.37 -0.02 -0.06 -0.04 2.99 3.24 1z8yC1 LYS 123 HE3 0.21 -0.03 -0.02 -0.04 2.99 3.11 1z8yC1 VAL 124 H -0.20 0.39 0.08 -0.55 8.24 7.96 1z8yC1 VAL 124 HA -0.11 0.02 0.38 -0.75 4.13 3.67 1z8yC1 VAL 124 HB -0.08 0.51 0.07 -0.04 2.12 2.58 1z8yC1 VAL 124 HG13 -0.02 -0.05 -0.30 -0.04 0.97 0.56 1z8yC1 VAL 124 HG23 -0.05 -0.07 -0.19 -0.04 0.95 0.59 1z8yC1 HIS 125 H 0.02 0.40 0.21 -0.55 8.41 8.50 1z8yC1 HIS 125 HA -0.07 0.16 0.90 -0.75 4.63 4.87 1z8yC1 HIS 125 HB2 -0.04 0.11 0.09 -0.04 3.26 3.38 1z8yC1 HIS 125 HB3 -0.02 -0.15 0.11 -0.04 3.20 3.10 1z8yC1 HIS 125 HD2 -0.06 0.23 -0.04 -0.04 6.97 7.06 1z8yC1 HIS 125 HE1 0.05 -0.05 -0.03 -0.04 7.75 7.67 1z8yC1 THR 126 H 0.14 0.10 0.14 -0.55 8.28 8.11 1z8yC1 THR 126 HA 0.04 -0.01 0.32 -0.75 4.39 3.98 1z8yC1 THR 126 HB 0.04 0.08 0.08 -0.04 4.32 4.47 1z8yC1 THR 126 HG23 0.07 -0.01 0.11 -0.04 1.22 1.35 1z8yC1 ALA 127 H 0.03 0.02 0.20 -0.55 8.40 8.10 1z8yC1 ALA 127 HA 0.02 0.05 0.54 -0.75 4.34 4.20 1z8yC1 ALA 127 HB3 0.04 -0.01 -0.06 -0.04 1.41 1.33 1z8yC1 ALA 128 H 0.04 0.47 0.33 -0.55 8.40 8.69 1z8yC1 ALA 128 HA 0.05 0.19 0.95 -0.75 4.34 4.78 1z8yC1 ALA 128 HB3 0.07 0.00 0.07 -0.04 1.41 1.51 1z8yC1 MET 129 H 0.10 0.19 0.24 -0.55 8.47 8.45 1z8yC1 MET 129 HA 0.07 0.28 1.30 -0.75 4.52 5.41 1z8yC1 MET 129 HB2 0.07 -0.02 0.06 -0.04 2.15 2.22 1z8yC1 MET 129 HB3 0.07 0.04 0.25 -0.04 2.03 2.34 1z8yC1 MET 129 HG2 0.04 0.63 -0.01 -0.04 2.63 3.25 1z8yC1 MET 129 HG3 0.06 -0.27 0.06 -0.04 2.56 2.37 1z8yC1 MET 129 HE3 0.08 -0.01 0.00 -0.04 2.10 2.14 1z8yC1 LYS 130 H 0.04 0.31 0.32 -0.55 8.42 8.54 1z8yC1 LYS 130 HA -0.09 0.13 0.62 -0.75 4.32 4.23 1z8yC1 LYS 130 HB2 -0.00 0.05 0.13 -0.04 1.87 2.00 1z8yC1 LYS 130 HB3 -0.01 -0.04 0.04 -0.04 1.79 1.74 1z8yC1 LYS 130 HG2 -0.09 -0.54 0.17 -0.04 1.46 0.95 1z8yC1 LYS 130 HG3 -0.15 0.05 0.04 -0.04 1.46 1.36 1z8yC1 LYS 130 HD2 -0.05 0.01 -0.03 -0.04 1.69 1.58 1z8yC1 LYS 130 HD3 -0.02 0.01 -0.04 -0.04 1.68 1.60 1z8yC1 LYS 130 HE2 -0.01 0.07 -0.12 -0.04 2.99 2.89 1z8yC1 LYS 130 HE3 -0.03 -0.03 -0.16 -0.04 2.99 2.73 1z8yC1 VAL 131 H -0.07 0.12 0.13 -0.55 8.24 7.88 1z8yC1 VAL 131 HA -0.00 0.06 0.27 -0.75 4.13 3.70 1z8yC1 VAL 131 HB -0.00 0.40 0.49 -0.04 2.12 2.96 1z8yC1 VAL 131 HG13 -0.03 0.21 -0.08 -0.04 0.97 1.03 1z8yC1 VAL 131 HG23 0.01 -0.13 -0.03 -0.04 0.95 0.76 1z8yC1 GLY 132 H 0.00 0.36 0.21 -0.55 8.43 8.46 1z8yC1 GLY 132 HA2 0.03 0.10 0.48 -0.51 4.01 4.11 1z8yC1 GLY 132 HA3 0.01 -0.03 0.33 -0.51 4.01 3.81 1z8yC1 LEU 133 H 0.02 0.07 -0.40 -0.55 8.37 7.51 1z8yC1 LEU 133 HA 0.03 -0.13 0.25 -0.75 4.35 3.75 1z8yC1 LEU 133 HB2 0.01 -0.05 -0.04 -0.04 1.64 1.52 1z8yC1 LEU 133 HB3 0.02 0.16 -0.07 -0.04 1.64 1.70 1z8yC1 LEU 133 HG 0.02 0.02 -0.46 -0.04 1.64 1.18 1z8yC1 LEU 133 HD13 0.01 0.00 -0.48 -0.04 0.93 0.42 1z8yC1 LEU 133 HD23 -0.01 0.02 -0.21 -0.04 0.89 0.64 1z8yC1 ARG 134 H 0.05 0.37 0.08 -0.55 8.46 8.41 1z8yC1 ARG 134 HA 0.11 0.14 1.16 -0.75 4.34 5.00 1z8yC1 ARG 134 HB2 0.10 -0.04 0.07 -0.04 1.90 1.99 1z8yC1 ARG 134 HB3 0.07 -0.05 0.20 -0.04 1.80 1.98 1z8yC1 ARG 134 HG2 0.08 0.17 -0.42 -0.04 1.67 1.45 1z8yC1 ARG 134 HG3 0.14 0.04 -0.24 -0.04 1.67 1.57 1z8yC1 ARG 134 HD2 0.07 0.10 -0.02 -0.04 3.22 3.34 1z8yC1 ARG 134 HD3 0.06 -0.09 -0.02 -0.04 3.22 3.13 1z8yC1 ILE 135 H 0.05 0.27 0.15 -0.55 8.25 8.17 1z8yC1 ILE 135 HA 0.06 0.08 0.68 -0.75 4.18 4.25 1z8yC1 ILE 135 HB 0.04 -0.05 -0.12 -0.04 1.89 1.72 1z8yC1 ILE 135 HG12 0.15 0.02 -0.21 -0.04 1.49 1.40 1z8yC1 ILE 135 HG13 0.06 -0.03 -0.11 -0.04 1.21 1.09 1z8yC1 ILE 135 HG23 0.05 0.01 -0.14 -0.04 0.93 0.82 1z8yC1 ILE 135 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.65 1z8yC1 VAL 136 H 0.10 0.32 0.18 -0.55 8.24 8.30 1z8yC1 VAL 136 HA 0.05 0.21 0.49 -0.75 4.13 4.12 1z8yC1 VAL 136 HB 0.06 0.06 0.04 -0.04 2.12 2.23 1z8yC1 VAL 136 HG13 0.00 -0.10 -0.20 -0.04 0.97 0.63 1z8yC1 VAL 136 HG23 0.04 0.03 -0.39 -0.04 0.95 0.58 1z8yC1 TYR 137 H -0.11 0.13 -0.15 -0.55 8.29 7.60 1z8yC1 TYR 137 HA -0.01 0.17 0.40 -0.75 4.56 4.36 1z8yC1 TYR 137 HB2 -0.05 0.04 -0.01 -0.04 3.06 3.01 1z8yC1 TYR 137 HB3 -0.03 0.12 0.13 -0.04 2.98 3.15 1z8yC1 TYR 137 HD2 -0.06 0.00 -0.29 -0.04 7.15 6.76 1z8yC1 TYR 137 HE2 -0.09 0.01 -0.08 -0.04 6.85 6.64 1z8yC1 GLY 138 H 0.01 0.21 0.12 -0.55 8.43 8.23 1z8yC1 GLY 138 HA2 -0.04 0.04 0.40 -0.51 4.01 3.90 1z8yC1 GLY 138 HA3 -0.15 0.15 0.69 -0.51 4.01 4.19 1z8yC1 ASN 139 H -0.29 0.35 0.14 -0.55 8.53 8.19 1z8yC1 ASN 139 HA -0.09 0.18 0.93 -0.75 4.76 5.02 1z8yC1 ASN 139 HB2 -0.11 0.01 0.21 -0.04 2.88 2.95 1z8yC1 ASN 139 HB3 -0.07 -0.04 0.08 -0.04 2.79 2.72 1z8yC1 ASN 139 HD21 -0.04 0.02 -0.06 -0.04 7.03 6.90 1z8yC1 ASN 139 HD22 -0.06 -0.00 -0.01 -0.04 7.74 7.63 1z8yC1 THR 140 H -0.09 0.17 -0.09 -0.55 8.28 7.72 1z8yC1 THR 140 HA -0.09 0.05 0.39 -0.75 4.39 3.98 1z8yC1 THR 140 HB -0.24 0.19 0.03 -0.04 4.32 4.26 1z8yC1 THR 140 HG23 -0.09 -0.01 -0.08 -0.04 1.22 0.99 1z8yC1 THR 141 H -0.03 0.13 0.10 -0.55 8.28 7.93 1z8yC1 THR 141 HA 0.02 0.11 0.22 -0.75 4.39 3.98 1z8yC1 THR 141 HB 0.01 -0.02 0.01 -0.04 4.32 4.28 1z8yC1 THR 141 HG23 0.04 0.01 0.07 -0.04 1.22 1.29 1z8yC1 SER 142 H -0.02 -0.15 -0.87 -0.55 8.46 6.87 1z8yC1 SER 142 HA -0.01 -0.04 0.39 -0.75 4.49 4.09 1z8yC1 SER 142 HB2 -0.22 0.09 0.05 -0.04 3.95 3.82 1z8yC1 SER 142 HB3 -0.09 -0.10 0.05 -0.04 3.93 3.75 1z8yC1 PHE 143 H -0.36 0.04 0.25 -0.55 8.34 7.73 1z8yC1 PHE 143 HA 0.00 0.16 0.98 -0.75 4.62 5.00 1z8yC1 PHE 143 HB2 -0.00 0.16 0.09 -0.04 3.15 3.35 1z8yC1 PHE 143 HB3 -0.00 0.00 0.10 -0.04 3.06 3.12 1z8yC1 PHE 143 HD2 -0.01 0.03 -0.08 -0.04 7.28 7.18 1z8yC1 PHE 143 HE2 -0.01 -0.03 0.01 -0.04 7.38 7.31 1z8yC1 PHE 143 HZ -0.01 -0.02 0.02 -0.04 7.32 7.27 1z8yC1 LEU 144 H 0.13 0.82 0.20 -0.55 8.37 8.97 1z8yC1 LEU 144 HA -0.08 0.03 0.70 -0.75 4.35 4.25 1z8yC1 LEU 144 HB2 -0.02 -0.02 -0.08 -0.04 1.64 1.48 1z8yC1 LEU 144 HB3 -0.04 0.06 -0.11 -0.04 1.64 1.52 1z8yC1 LEU 144 HG -0.12 -0.03 -0.63 -0.04 1.64 0.81 1z8yC1 LEU 144 HD13 -0.05 -0.03 -0.12 -0.04 0.93 0.70 1z8yC1 LEU 144 HD23 -0.21 0.04 0.16 -0.04 0.89 0.84 1z8yC1 ASP 145 H 0.05 0.05 0.13 -0.55 8.40 8.09 1z8yC1 ASP 145 HA 0.00 0.37 0.77 -0.75 4.63 5.02 1z8yC1 ASP 145 HB2 -0.02 -0.05 0.11 -0.04 2.71 2.71 1z8yC1 ASP 145 HB3 -0.09 -0.02 0.04 -0.04 2.70 2.59 1z8yC1 VAL 146 H -0.11 0.51 0.37 -0.55 8.24 8.47 1z8yC1 VAL 146 HA -0.18 0.10 0.66 -0.75 4.13 3.96 1z8yC1 VAL 146 HB 0.00 0.03 0.07 -0.04 2.12 2.18 1z8yC1 VAL 146 HG13 -0.02 0.03 -0.46 -0.04 0.97 0.49 1z8yC1 VAL 146 HG23 -0.01 -0.00 -0.35 -0.04 0.95 0.55 1z8yC1 TYR 147 H 0.07 0.16 0.16 -0.55 8.29 8.13 1z8yC1 TYR 147 HA 0.02 0.25 0.80 -0.75 4.56 4.87 1z8yC1 TYR 147 HB2 0.01 -0.04 0.15 -0.04 3.06 3.13 1z8yC1 TYR 147 HB3 0.01 -0.02 0.07 -0.04 2.98 3.00 1z8yC1 TYR 147 HD2 0.01 0.06 0.03 -0.04 7.15 7.20 1z8yC1 TYR 147 HE2 0.01 0.01 -0.04 -0.04 6.85 6.78 1z8yC1 VAL 148 H 0.11 0.47 0.24 -0.55 8.24 8.51 1z8yC1 VAL 148 HA 0.05 0.34 0.95 -0.75 4.13 4.72 1z8yC1 VAL 148 HB 0.05 -0.15 0.29 -0.04 2.12 2.27 1z8yC1 VAL 148 HG13 0.03 -0.02 -0.03 -0.04 0.97 0.91 1z8yC1 VAL 148 HG23 0.02 0.02 -0.07 -0.04 0.95 0.88 1z8yC1 ASN 149 H 0.08 0.39 -0.14 -0.55 8.53 8.31 1z8yC1 ASN 149 HA 0.04 0.16 0.86 -0.75 4.76 5.06 1z8yC1 ASN 149 HB2 0.02 -0.10 0.13 -0.04 2.88 2.89 1z8yC1 ASN 149 HB3 0.04 0.05 -0.06 -0.04 2.79 2.78 1z8yC1 ASN 149 HD21 -0.00 -0.03 0.08 -0.04 7.03 7.04 1z8yC1 ASN 149 HD22 -0.01 0.06 0.02 -0.04 7.74 7.77 1z8yC1 GLY 150 H 0.02 0.11 0.11 -0.55 8.43 8.13 1z8yC1 GLY 150 HA2 0.01 0.10 0.32 -0.51 4.01 3.94 1z8yC1 GLY 150 HA3 0.01 -0.01 0.25 -0.51 4.01 3.76 1z8yC1 VAL 151 H 0.01 -0.09 -0.31 -0.55 8.24 7.30 1z8yC1 VAL 151 HA 0.01 0.25 1.01 -0.75 4.13 4.64 1z8yC1 VAL 151 HB -0.01 -0.08 0.09 -0.04 2.12 2.08 1z8yC1 VAL 151 HG13 -0.00 0.00 -0.20 -0.04 0.97 0.73 1z8yC1 VAL 151 HG23 -0.00 -0.01 -0.03 -0.04 0.95 0.86 1z8yC1 THR 152 H 0.03 -0.05 -0.06 -0.55 8.28 7.65 1z8yC1 THR 152 HA 0.03 -0.03 0.13 -0.75 4.39 3.77 1z8yC1 THR 152 HB 0.13 0.07 0.19 -0.04 4.32 4.67 1z8yC1 THR 152 HG23 0.17 0.05 -0.01 -0.04 1.22 1.40 1z8yC1 PRO 153 HA 0.02 0.37 0.80 -0.51 4.44 5.12 1z8yC1 PRO 153 HB2 0.01 -0.11 0.10 -0.04 2.28 2.24 1z8yC1 PRO 153 HB3 0.01 0.05 0.11 -0.04 2.02 2.15 1z8yC1 PRO 153 HG2 0.02 -0.05 0.03 -0.04 2.03 1.98 1z8yC1 PRO 153 HG3 0.01 0.00 0.03 -0.04 2.03 2.03 1z8yC1 PRO 153 HD2 0.02 -0.06 0.09 -0.04 3.68 3.69 1z8yC1 PRO 153 HD3 0.01 0.53 -0.06 -0.04 3.65 4.09 1z8yC1 GLY 154 H 0.01 0.12 0.23 -0.55 8.43 8.25 1z8yC1 GLY 154 HA2 0.01 -0.04 0.36 -0.51 4.01 3.83 1z8yC1 GLY 154 HA3 0.01 0.13 0.45 -0.51 4.01 4.08 1z8yC1 THR 155 H -0.00 0.16 0.15 -0.55 8.28 8.03 1z8yC1 THR 155 HA -0.00 0.45 1.07 -0.75 4.39 5.15 1z8yC1 THR 155 HB -0.00 -0.09 -0.16 -0.04 4.32 4.02 1z8yC1 THR 155 HG23 -0.00 -0.00 -0.21 -0.04 1.22 0.96 1z8yC1 SER 156 H 0.01 0.79 0.29 -0.55 8.46 9.00 1z8yC1 SER 156 HA -0.01 0.11 0.73 -0.75 4.49 4.57 1z8yC1 SER 156 HB2 0.00 0.07 -0.14 -0.04 3.95 3.84 1z8yC1 SER 156 HB3 0.04 0.05 -0.03 -0.04 3.93 3.94 1z8yC1 LYS 157 H 0.00 0.18 0.12 -0.55 8.42 8.16 1z8yC1 LYS 157 HA -0.00 0.03 0.34 -0.75 4.32 3.92 1z8yC1 LYS 157 HB2 -0.01 -0.01 -0.03 -0.04 1.87 1.78 1z8yC1 LYS 157 HB3 0.34 0.11 0.01 -0.04 1.79 2.21 1z8yC1 LYS 157 HG2 0.02 -0.01 0.14 -0.04 1.46 1.57 1z8yC1 LYS 157 HG3 -0.09 -0.04 0.11 -0.04 1.46 1.40 1z8yC1 LYS 157 HD2 -0.46 0.08 0.02 -0.04 1.69 1.29 1z8yC1 LYS 157 HD3 -1.53 0.06 0.04 -0.04 1.68 0.21 1z8yC1 LYS 157 HE2 -0.20 -0.01 0.12 -0.04 2.99 2.85 1z8yC1 LYS 157 HE3 -0.41 -0.22 0.17 -0.04 2.99 2.49 1z8yC1 ASP 158 H 0.01 0.01 -0.38 -0.55 8.40 7.49 1z8yC1 ASP 158 HA -0.00 -0.04 0.18 -0.75 4.63 4.01 1z8yC1 ASP 158 HB2 0.01 0.25 0.06 -0.04 2.71 2.98 1z8yC1 ASP 158 HB3 -0.01 -0.04 0.23 -0.04 2.70 2.84 1z8yC1 LEU 159 H 0.02 0.56 -0.29 -0.55 8.37 8.11 1z8yC1 LEU 159 HA -0.05 0.29 1.09 -0.75 4.35 4.93 1z8yC1 LEU 159 HB2 -0.05 -0.02 0.01 -0.04 1.64 1.54 1z8yC1 LEU 159 HB3 -0.13 -0.04 -0.10 -0.04 1.64 1.33 1z8yC1 LEU 159 HG 0.09 0.12 -0.08 -0.04 1.64 1.73 1z8yC1 LEU 159 HD13 -0.86 -0.03 -0.10 -0.04 0.93 -0.10 1z8yC1 LEU 159 HD23 -0.09 -0.04 -0.16 -0.04 0.89 0.56 1z8yC1 LYS 160 H -0.03 0.32 0.23 -0.55 8.42 8.38 1z8yC1 LYS 160 HA -0.01 0.03 0.49 -0.75 4.32 4.08 1z8yC1 LYS 160 HB2 -0.01 -0.03 0.12 -0.04 1.87 1.91 1z8yC1 LYS 160 HB3 -0.00 0.06 -0.03 -0.04 1.79 1.77 1z8yC1 LYS 160 HG2 -0.01 0.01 0.02 -0.04 1.46 1.44 1z8yC1 LYS 160 HG3 -0.00 0.01 0.01 -0.04 1.46 1.43 1z8yC1 LYS 160 HD2 -0.00 -0.02 -0.11 -0.04 1.69 1.52 1z8yC1 LYS 160 HD3 -0.00 -0.03 -0.07 -0.04 1.68 1.54 1z8yC1 LYS 160 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1z8yC1 LYS 160 HE3 0.00 0.06 -0.01 -0.04 2.99 3.01 1z8yC1 VAL 161 H -0.00 0.39 0.40 -0.55 8.24 8.48 1z8yC1 VAL 161 HA -0.01 0.31 1.08 -0.75 4.13 4.76 1z8yC1 VAL 161 HB -0.01 -0.02 -0.14 -0.04 2.12 1.90 1z8yC1 VAL 161 HG13 0.00 0.17 -0.09 -0.04 0.97 1.01 1z8yC1 VAL 161 HG23 -0.01 -0.02 -0.15 -0.04 0.95 0.73 1z8yC1 ILE 162 H -0.00 0.43 0.23 -0.55 8.25 8.36 1z8yC1 ILE 162 HA 0.02 0.34 0.80 -0.75 4.18 4.58 1z8yC1 ILE 162 HB 0.01 -0.08 0.12 -0.04 1.89 1.89 1z8yC1 ILE 162 HG12 0.01 -0.16 -0.55 -0.04 1.49 0.75 1z8yC1 ILE 162 HG13 0.01 -0.05 -0.14 -0.04 1.21 0.99 1z8yC1 ILE 162 HG23 0.01 0.04 -0.38 -0.04 0.93 0.57 1z8yC1 ILE 162 HD13 0.01 0.09 -0.08 -0.04 0.88 0.86 1z8yC1 ALA 163 H 0.02 0.26 -0.00 -0.55 8.40 8.13 1z8yC1 ALA 163 HA -0.01 0.09 0.64 -0.75 4.34 4.31 1z8yC1 ALA 163 HB3 0.00 -0.03 -0.04 -0.04 1.41 1.30 1z8yC1 GLY 164 H -0.00 0.84 0.11 -0.55 8.43 8.83 1z8yC1 GLY 164 HA2 0.01 0.02 -0.21 -0.51 4.01 3.32 1z8yC1 GLY 164 HA3 0.00 0.01 0.25 -0.51 4.01 3.76 1z8yC1 PRO 165 HA 0.03 0.03 0.38 -0.51 4.44 4.37 1z8yC1 PRO 165 HB2 0.02 0.16 -0.04 -0.04 2.28 2.38 1z8yC1 PRO 165 HB3 0.02 -0.14 0.14 -0.04 2.02 2.00 1z8yC1 PRO 165 HG2 0.01 0.06 -0.01 -0.04 2.03 2.05 1z8yC1 PRO 165 HG3 0.01 -0.02 0.05 -0.04 2.03 2.04 1z8yC1 PRO 165 HD2 0.01 0.14 0.09 -0.04 3.68 3.88 1z8yC1 PRO 165 HD3 0.01 0.06 0.14 -0.04 3.65 3.82 1z8yC1 ILE 166 H 0.04 0.10 0.26 -0.55 8.25 8.10 1z8yC1 ILE 166 HA 0.02 0.15 0.50 -0.75 4.18 4.09 1z8yC1 ILE 166 HB 0.08 0.08 0.21 -0.04 1.89 2.21 1z8yC1 ILE 166 HG12 0.04 0.00 0.08 -0.04 1.49 1.57 1z8yC1 ILE 166 HG13 0.05 0.17 0.23 -0.04 1.21 1.62 1z8yC1 ILE 166 HG23 0.07 -0.15 -0.03 -0.04 0.93 0.78 1z8yC1 ILE 166 HD13 0.08 -0.03 0.08 -0.04 0.88 0.97 1z8yC1 SER 167 H -0.03 0.33 0.34 -0.55 8.46 8.56 1z8yC1 SER 167 HA -0.01 0.11 0.23 -0.75 4.49 4.06 1z8yC1 SER 167 HB2 -0.06 0.00 0.16 -0.04 3.95 4.01 1z8yC1 SER 167 HB3 -0.06 0.09 0.27 -0.04 3.93 4.19 1z8yC1 ALA 168 H 0.06 0.12 -0.54 -0.55 8.40 7.50 1z8yC1 ALA 168 HA 0.09 0.22 0.71 -0.75 4.34 4.60 1z8yC1 ALA 168 HB3 0.26 -0.02 -0.08 -0.04 1.41 1.52 1z8yC1 SER 169 H 0.15 0.18 0.03 -0.55 8.46 8.28 1z8yC1 SER 169 HA 0.10 0.26 1.01 -0.75 4.49 5.11 1z8yC1 SER 169 HB2 0.03 0.01 0.04 -0.04 3.95 3.99 1z8yC1 SER 169 HB3 0.06 0.05 -0.01 -0.04 3.93 3.99 1z8yC1 PHE 170 H 0.06 0.29 -0.06 -0.55 8.34 8.07 1z8yC1 PHE 170 HA -0.17 0.23 1.02 -0.75 4.62 4.95 1z8yC1 PHE 170 HB2 -0.68 -0.03 -0.14 -0.04 3.15 2.25 1z8yC1 PHE 170 HB3 -1.29 -0.01 -0.07 -0.04 3.06 1.65 1z8yC1 PHE 170 HD2 -0.36 -0.01 -0.19 -0.04 7.28 6.69 1z8yC1 PHE 170 HE2 -0.10 -0.01 -0.15 -0.04 7.38 7.08 1z8yC1 PHE 170 HZ -0.03 -0.02 -0.09 -0.04 7.32 7.13 1z8yC1 THR 171 H -1.33 0.31 0.15 -0.55 8.28 6.85 1z8yC1 THR 171 HA -0.29 0.22 0.70 -0.75 4.39 4.27 1z8yC1 THR 171 HB -0.00 -0.03 0.08 -0.04 4.32 4.33 1z8yC1 THR 171 HG23 -0.06 -0.00 -0.28 -0.04 1.22 0.84 1z8yC1 PRO 172 HA -0.28 0.11 0.55 -0.51 4.44 4.31 1z8yC1 PRO 172 HB2 -0.89 0.01 -0.07 -0.04 2.28 1.29 1z8yC1 PRO 172 HB3 -0.26 0.07 0.08 -0.04 2.02 1.86 1z8yC1 PRO 172 HG2 -0.15 0.05 -0.01 -0.04 2.03 1.88 1z8yC1 PRO 172 HG3 0.03 0.07 -0.06 -0.04 2.03 2.03 1z8yC1 PRO 172 HD2 -0.15 0.12 0.16 -0.04 3.68 3.77 1z8yC1 PRO 172 HD3 -0.12 0.14 -0.08 -0.04 3.65 3.55 1z8yC1 PHE 173 H -0.19 0.05 -0.50 -0.55 8.34 7.16 1z8yC1 PHE 173 HA -0.04 0.18 1.00 -0.75 4.62 5.00 1z8yC1 PHE 173 HB2 -0.07 -0.01 -0.05 -0.04 3.15 2.98 1z8yC1 PHE 173 HB3 -0.04 0.06 -0.11 -0.04 3.06 2.92 1z8yC1 PHE 173 HD2 -0.03 -0.03 -0.11 -0.04 7.28 7.07 1z8yC1 PHE 173 HE2 -0.00 -0.04 -0.17 -0.04 7.38 7.13 1z8yC1 PHE 173 HZ 0.00 0.10 -0.37 -0.04 7.32 7.01 1z8yC1 ASP 174 H 0.09 0.08 0.05 -0.55 8.40 8.07 1z8yC1 ASP 174 HA -0.01 0.18 0.54 -0.75 4.63 4.59 1z8yC1 ASP 174 HB2 0.01 -0.16 0.22 -0.04 2.71 2.74 1z8yC1 ASP 174 HB3 -0.00 0.03 0.06 -0.04 2.70 2.74 1z8yC1 HIS 175 H 0.07 0.08 0.17 -0.55 8.41 8.19 1z8yC1 HIS 175 HA -0.07 0.27 0.48 -0.75 4.63 4.55 1z8yC1 HIS 175 HB2 -0.06 -0.02 0.15 -0.04 3.26 3.29 1z8yC1 HIS 175 HB3 -0.08 -0.04 0.13 -0.04 3.20 3.16 1z8yC1 HIS 175 HD2 -0.09 -0.01 -0.15 -0.04 6.97 6.68 1z8yC1 HIS 175 HE1 -0.13 -0.04 0.01 -0.04 7.75 7.54 1z8yC1 LYS 176 H 0.02 0.09 0.06 -0.55 8.42 8.04 1z8yC1 LYS 176 HA -0.01 0.27 1.20 -0.75 4.32 5.02 1z8yC1 LYS 176 HB2 -0.24 0.14 0.32 -0.04 1.87 2.04 1z8yC1 LYS 176 HB3 -0.53 -0.03 0.10 -0.04 1.79 1.29 1z8yC1 LYS 176 HG2 -0.18 0.09 0.04 -0.04 1.46 1.37 1z8yC1 LYS 176 HG3 0.03 -0.12 -0.10 -0.04 1.46 1.23 1z8yC1 LYS 176 HD2 -0.37 -0.05 0.05 -0.04 1.69 1.28 1z8yC1 LYS 176 HD3 -1.38 0.02 -0.01 -0.04 1.68 0.26 1z8yC1 LYS 176 HE2 -0.05 -0.01 -0.06 -0.04 2.99 2.82 1z8yC1 LYS 176 HE3 -0.07 -0.05 -0.03 -0.04 2.99 2.80 1z8yC1 VAL 177 H 0.20 0.39 0.23 -0.55 8.24 8.50 1z8yC1 VAL 177 HA 0.19 0.13 1.05 -0.75 4.13 4.74 1z8yC1 VAL 177 HB 0.09 -0.05 -0.11 -0.04 2.12 2.00 1z8yC1 VAL 177 HG13 0.21 0.03 -0.15 -0.04 0.97 1.01 1z8yC1 VAL 177 HG23 0.15 -0.01 -0.34 -0.04 0.95 0.71 1z8yC1 VAL 178 H 0.24 0.74 0.37 -0.55 8.24 9.05 1z8yC1 VAL 178 HA 0.08 0.31 1.11 -0.75 4.13 4.88 1z8yC1 VAL 178 HB 0.04 0.02 -0.01 -0.04 2.12 2.12 1z8yC1 VAL 178 HG13 -0.20 0.01 -0.20 -0.04 0.97 0.54 1z8yC1 VAL 178 HG23 0.10 -0.02 -0.25 -0.04 0.95 0.73 1z8yC1 ILE 179 H 0.04 0.47 0.35 -0.55 8.25 8.56 1z8yC1 ILE 179 HA 0.24 0.35 1.29 -0.75 4.18 5.31 1z8yC1 ILE 179 HB 0.03 -0.01 0.17 -0.04 1.89 2.03 1z8yC1 ILE 179 HG12 0.10 -0.00 -0.09 -0.04 1.49 1.46 1z8yC1 ILE 179 HG13 0.08 -0.08 -0.42 -0.04 1.21 0.74 1z8yC1 ILE 179 HG23 0.07 -0.05 -0.14 -0.04 0.93 0.77 1z8yC1 ILE 179 HD13 -0.00 0.03 -0.06 -0.04 0.88 0.80 1z8yC1 HIS 180 H 0.38 0.48 0.07 -0.55 8.41 8.80 1z8yC1 HIS 180 HA 0.06 0.24 1.09 -0.75 4.63 5.27 1z8yC1 HIS 180 HB2 0.30 -0.04 -0.01 -0.04 3.26 3.48 1z8yC1 HIS 180 HB3 0.34 0.02 0.19 -0.04 3.20 3.71 1z8yC1 HIS 180 HD2 0.33 -0.08 -0.16 -0.04 6.97 7.01 1z8yC1 HIS 180 HE1 0.22 -0.03 -0.03 -0.04 7.75 7.86 1z8yC1 ARG 181 H -0.04 0.15 -0.24 -0.55 8.46 7.78 1z8yC1 ARG 181 HA -0.02 -0.02 0.38 -0.75 4.34 3.92 1z8yC1 ARG 181 HB2 -0.11 0.08 -0.07 -0.04 1.90 1.75 1z8yC1 ARG 181 HB3 -0.02 -0.00 0.06 -0.04 1.80 1.79 1z8yC1 ARG 181 HG2 -0.10 0.04 0.05 -0.04 1.67 1.62 1z8yC1 ARG 181 HG3 -0.10 -0.02 0.07 -0.04 1.67 1.58 1z8yC1 ARG 181 HD2 -0.32 -0.04 0.07 -0.04 3.22 2.88 1z8yC1 ARG 181 HD3 -0.40 0.04 0.07 -0.04 3.22 2.89 1z8yC1 GLY 182 H 0.06 0.10 0.00 -0.55 8.43 8.04 1z8yC1 GLY 182 HA2 0.05 -0.09 0.34 -0.51 4.01 3.80 1z8yC1 GLY 182 HA3 0.07 0.25 0.58 -0.51 4.01 4.40 1z8yC1 LEU 183 H 0.18 0.21 -0.60 -0.55 8.37 7.61 1z8yC1 LEU 183 HA 0.05 0.21 1.05 -0.75 4.35 4.90 1z8yC1 LEU 183 HB2 0.47 0.01 -0.04 -0.04 1.64 2.05 1z8yC1 LEU 183 HB3 -0.05 0.01 -0.03 -0.04 1.64 1.52 1z8yC1 LEU 183 HG 0.16 0.05 -0.26 -0.04 1.64 1.55 1z8yC1 LEU 183 HD13 0.17 0.01 -0.02 -0.04 0.93 1.04 1z8yC1 LEU 183 HD23 0.03 0.08 0.02 -0.04 0.89 0.98 1z8yC1 VAL 184 H -0.01 0.14 0.15 -0.55 8.24 7.97 1z8yC1 VAL 184 HA 0.21 0.24 1.00 -0.75 4.13 4.83 1z8yC1 VAL 184 HB 0.14 -0.01 -0.09 -0.04 2.12 2.12 1z8yC1 VAL 184 HG13 0.13 -0.02 -0.02 -0.04 0.97 1.02 1z8yC1 VAL 184 HG23 0.24 0.02 -0.16 -0.04 0.95 1.00 1z8yC1 TYR 185 H 0.36 0.84 0.38 -0.55 8.29 9.33 1z8yC1 TYR 185 HA 0.13 0.16 1.18 -0.75 4.56 5.28 1z8yC1 TYR 185 HB2 0.21 -0.11 0.04 -0.04 3.06 3.16 1z8yC1 TYR 185 HB3 0.20 0.22 -0.06 -0.04 2.98 3.30 1z8yC1 TYR 185 HD2 0.14 0.11 -0.36 -0.04 7.15 7.00 1z8yC1 TYR 185 HE2 0.05 0.17 -0.29 -0.04 6.85 6.73 1z8yC1 ASN 186 H 0.14 0.16 0.16 -0.55 8.53 8.44 1z8yC1 ASN 186 HA 0.17 0.03 0.74 -0.75 4.76 4.95 1z8yC1 ASN 186 HB2 0.08 0.01 0.15 -0.04 2.88 3.08 1z8yC1 ASN 186 HB3 0.06 0.01 0.10 -0.04 2.79 2.92 1z8yC1 ASN 186 HD21 -0.10 0.44 0.14 -0.04 7.03 7.46 1z8yC1 ASN 186 HD22 -0.01 -0.05 0.06 -0.04 7.74 7.70 1z8yC1 TYR 187 H 0.15 0.66 0.35 -0.55 8.29 8.90 1z8yC1 TYR 187 HA 0.06 0.12 0.40 -0.75 4.56 4.39 1z8yC1 TYR 187 HB2 0.16 0.13 -0.50 -0.04 3.06 2.81 1z8yC1 TYR 187 HB3 0.08 -0.09 -0.28 -0.04 2.98 2.65 1z8yC1 TYR 187 HD2 0.08 0.06 -0.18 -0.04 7.15 7.06 1z8yC1 TYR 187 HE2 0.09 0.07 -0.09 -0.04 6.85 6.88 1z8yC1 ASP 188 H -1.22 0.22 -0.03 -0.55 8.40 6.83 1z8yC1 ASP 188 HA -0.29 0.19 0.98 -0.75 4.63 4.75 1z8yC1 ASP 188 HB2 -0.23 -0.04 -0.03 -0.04 2.71 2.37 1z8yC1 ASP 188 HB3 -0.27 -0.00 0.18 -0.04 2.70 2.56 1z8yC1 PHE 189 H -0.47 0.12 -0.16 -0.55 8.34 7.28 1z8yC1 PHE 189 HA 0.41 0.08 0.35 -0.75 4.62 4.71 1z8yC1 PHE 189 HB2 0.62 0.09 -0.01 -0.04 3.15 3.81 1z8yC1 PHE 189 HB3 0.24 -0.08 -0.06 -0.04 3.06 3.13 1z8yC1 PHE 189 HD2 0.22 0.28 -0.38 -0.04 7.28 7.35 1z8yC1 PHE 189 HE2 0.07 0.06 0.02 -0.04 7.38 7.49 1z8yC1 PHE 189 HZ -0.00 0.08 -0.09 -0.04 7.32 7.27 1z8yC1 PRO 190 HA 0.21 0.09 0.51 -0.51 4.44 4.75 1z8yC1 PRO 190 HB2 0.16 -0.01 -0.16 -0.04 2.28 2.23 1z8yC1 PRO 190 HB3 0.14 0.06 -0.11 -0.04 2.02 2.07 1z8yC1 PRO 190 HG2 0.22 0.10 -0.00 -0.04 2.03 2.30 1z8yC1 PRO 190 HG3 0.20 0.05 -0.04 -0.04 2.03 2.20 1z8yC1 PRO 190 HD2 0.59 0.07 0.10 -0.04 3.68 4.40 1z8yC1 PRO 190 HD3 0.43 0.20 0.10 -0.04 3.65 4.34 1z8yC1 GLU 191 H 0.19 0.09 0.05 -0.55 8.60 8.38 1z8yC1 GLU 191 HA 0.46 0.14 0.35 -0.75 4.29 4.49 1z8yC1 GLU 191 HB2 0.14 -0.00 0.00 -0.04 2.09 2.18 1z8yC1 GLU 191 HB3 0.20 0.01 0.08 -0.04 1.99 2.24 1z8yC1 GLU 191 HG2 0.15 0.02 -0.01 -0.04 2.34 2.46 1z8yC1 GLU 191 HG3 0.11 0.01 0.00 -0.04 2.34 2.43 1z8yC1 TYR 192 H 0.35 0.17 0.10 -0.55 8.29 8.36 1z8yC1 TYR 192 HA -0.11 0.06 0.45 -0.75 4.56 4.20 1z8yC1 TYR 192 HB2 0.17 0.09 0.08 -0.04 3.06 3.36 1z8yC1 TYR 192 HB3 0.07 0.00 0.11 -0.04 2.98 3.12 1z8yC1 TYR 192 HD2 -0.00 0.02 -0.14 -0.04 7.15 6.98 1z8yC1 TYR 192 HE2 -0.04 -0.07 -0.31 -0.04 6.85 6.39 1z8yC1 GLY 193 H -0.57 0.17 0.17 -0.55 8.43 7.65 1z8yC1 GLY 193 HA2 -0.30 -0.00 0.33 -0.51 4.01 3.53 1z8yC1 GLY 193 HA3 -0.10 0.15 0.56 -0.51 4.01 4.11 1z8yC1 ALA 194 H -0.06 0.27 -0.73 -0.55 8.40 7.33 1z8yC1 ALA 194 HA -0.01 0.11 0.58 -0.75 4.34 4.26 1z8yC1 ALA 194 HB3 0.07 0.08 -0.07 -0.04 1.41 1.44 1z8yC1 MET 195 H -0.15 -0.06 -0.11 -0.55 8.47 7.60 1z8yC1 MET 195 HA -0.07 0.01 0.20 -0.75 4.52 3.90 1z8yC1 MET 195 HB2 -0.16 0.04 -0.10 -0.04 2.15 1.89 1z8yC1 MET 195 HB3 -0.26 -0.07 -0.05 -0.04 2.03 1.61 1z8yC1 MET 195 HG2 -0.15 -0.10 -0.49 -0.04 2.63 1.84 1z8yC1 MET 195 HG3 -0.11 0.04 -0.29 -0.04 2.56 2.16 1z8yC1 MET 195 HE3 -0.11 0.07 -0.20 -0.04 2.10 1.82 1z8yC1 LYS 196 H 0.01 0.15 -0.07 -0.55 8.42 7.95 1z8yC1 LYS 196 HA -0.01 0.25 1.00 -0.75 4.32 4.81 1z8yC1 LYS 196 HB2 0.07 -0.07 -0.07 -0.04 1.87 1.76 1z8yC1 LYS 196 HB3 0.04 0.04 0.02 -0.04 1.79 1.85 1z8yC1 LYS 196 HG2 0.03 0.03 -0.04 -0.04 1.46 1.44 1z8yC1 LYS 196 HG3 0.04 0.04 -0.28 -0.04 1.46 1.22 1z8yC1 LYS 196 HD2 0.09 -0.03 -0.07 -0.04 1.69 1.65 1z8yC1 LYS 196 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.64 1z8yC1 LYS 196 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.95 1z8yC1 LYS 196 HE3 0.06 0.01 -0.08 -0.04 2.99 2.95 1z8yC1 PRO 197 HA -0.02 0.09 0.60 -0.51 4.44 4.60 1z8yC1 PRO 197 HB2 0.02 0.01 -0.05 -0.04 2.28 2.21 1z8yC1 PRO 197 HB3 -0.01 -0.04 -0.18 -0.04 2.02 1.76 1z8yC1 PRO 197 HG2 -0.00 0.00 -0.03 -0.04 2.03 1.96 1z8yC1 PRO 197 HG3 -0.03 -0.05 -0.21 -0.04 2.03 1.70 1z8yC1 PRO 197 HD2 0.01 0.08 0.20 -0.04 3.68 3.93 1z8yC1 PRO 197 HD3 -0.02 0.26 0.15 -0.04 3.65 4.00 1z8yC1 GLY 198 H 0.04 0.11 0.19 -0.55 8.43 8.23 1z8yC1 GLY 198 HA2 0.11 0.19 0.17 -0.51 4.01 3.97 1z8yC1 GLY 198 HA3 0.07 -0.00 0.19 -0.51 4.01 3.76 1z8yC1 ALA 199 H 0.08 0.22 -0.13 -0.55 8.40 8.02 1z8yC1 ALA 199 HA 0.16 0.13 0.62 -0.75 4.34 4.49 1z8yC1 ALA 199 HB3 0.14 0.04 -0.13 -0.04 1.41 1.42 1z8yC1 PHE 200 H 0.36 0.19 0.09 -0.55 8.34 8.42 1z8yC1 PHE 200 HA 0.09 -0.10 0.17 -0.75 4.62 4.03 1z8yC1 PHE 200 HB2 0.09 0.05 0.08 -0.04 3.15 3.32 1z8yC1 PHE 200 HB3 0.11 0.05 0.07 -0.04 3.06 3.25 1z8yC1 PHE 200 HD2 -0.39 0.01 -0.18 -0.04 7.28 6.68 1z8yC1 PHE 200 HE2 -0.37 0.01 -0.14 -0.04 7.38 6.83 1z8yC1 PHE 200 HZ -0.25 -0.02 -0.23 -0.04 7.32 6.78 1z8yC1 GLY 201 H -0.55 0.01 0.17 -0.55 8.43 7.52 1z8yC1 GLY 201 HA2 -0.45 0.08 0.25 -0.51 4.01 3.39 1z8yC1 GLY 201 HA3 -0.13 0.19 0.56 -0.51 4.01 4.12 1z8yC1 ASP 202 H -0.09 0.12 0.08 -0.55 8.40 7.97 1z8yC1 ASP 202 HA -0.09 0.25 0.17 -0.75 4.63 4.20 1z8yC1 ASP 202 HB2 -0.13 -0.03 -0.05 -0.04 2.71 2.46 1z8yC1 ASP 202 HB3 -0.01 0.06 0.22 -0.04 2.70 2.93 1z8yC1 ILE 203 H -0.16 0.06 -0.15 -0.55 8.25 7.44 1z8yC1 ILE 203 HA -0.19 0.35 1.07 -0.75 4.18 4.65 1z8yC1 ILE 203 HB -0.09 0.06 -0.07 -0.04 1.89 1.75 1z8yC1 ILE 203 HG12 -0.04 -0.10 0.12 -0.04 1.49 1.43 1z8yC1 ILE 203 HG13 -0.12 0.04 0.01 -0.04 1.21 1.10 1z8yC1 ILE 203 HG23 -0.20 -0.05 -0.20 -0.04 0.93 0.44 1z8yC1 ILE 203 HD13 0.02 -0.03 -0.23 -0.04 0.88 0.59 1z8yC1 GLN 204 H -0.23 0.69 0.38 -0.55 8.47 8.76 1z8yC1 GLN 204 HA -0.19 0.45 1.07 -0.75 4.36 4.95 1z8yC1 GLN 204 HB2 -0.65 -0.13 0.08 -0.04 2.15 1.41 1z8yC1 GLN 204 HB3 -0.53 -0.02 0.02 -0.04 2.02 1.44 1z8yC1 GLN 204 HG2 -1.00 -0.01 -0.13 -0.04 2.40 1.22 1z8yC1 GLN 204 HG3 -0.48 0.10 -0.61 -0.04 2.39 1.35 1z8yC1 GLN 204 HE21 -0.21 0.23 -0.31 -0.04 6.97 6.64 1z8yC1 GLN 204 HE22 -0.47 -0.06 -0.06 -0.04 7.69 7.06 1z8yC1 ALA 205 H 0.09 0.44 0.36 -0.55 8.40 8.74 1z8yC1 ALA 205 HA 0.22 0.13 0.92 -0.75 4.34 4.87 1z8yC1 ALA 205 HB3 0.02 0.03 0.03 -0.04 1.41 1.44 1z8yC1 THR 206 H -0.02 0.16 0.17 -0.55 8.28 8.04 1z8yC1 THR 206 HA -0.05 0.19 0.24 -0.75 4.39 4.01 1z8yC1 THR 206 HB -0.11 0.08 0.04 -0.04 4.32 4.29 1z8yC1 THR 206 HG23 -0.35 0.02 0.10 -0.04 1.22 0.95 1z8yC1 SER 207 H -0.03 0.11 -0.10 -0.55 8.46 7.90 1z8yC1 SER 207 HA -0.03 0.34 1.00 -0.75 4.49 5.05 1z8yC1 SER 207 HB2 -0.04 0.13 -0.07 -0.04 3.95 3.94 1z8yC1 SER 207 HB3 -0.04 -0.28 0.04 -0.04 3.93 3.61 1z8yC1 LEU 208 H -0.08 0.18 0.09 -0.55 8.37 8.01 1z8yC1 LEU 208 HA -0.19 0.10 0.24 -0.75 4.35 3.75 1z8yC1 LEU 208 HB2 -0.12 -0.07 -0.01 -0.04 1.64 1.39 1z8yC1 LEU 208 HB3 -0.22 0.04 -0.09 -0.04 1.64 1.33 1z8yC1 LEU 208 HG -0.86 0.04 -0.07 -0.04 1.64 0.71 1z8yC1 LEU 208 HD13 -0.02 -0.03 0.03 -0.04 0.93 0.87 1z8yC1 LEU 208 HD23 -0.14 0.03 -0.02 -0.04 0.89 0.72 1z8yC1 THR 209 H -0.06 -0.06 -0.23 -0.55 8.28 7.38 1z8yC1 THR 209 HA -0.05 0.19 0.63 -0.75 4.39 4.41 1z8yC1 THR 209 HB -0.04 0.01 0.04 -0.04 4.32 4.29 1z8yC1 THR 209 HG23 -0.03 -0.02 0.02 -0.04 1.22 1.15 1z8yC1 SER 210 H -0.04 -0.10 -0.19 -0.55 8.46 7.59 1z8yC1 SER 210 HA -0.03 -0.06 0.20 -0.75 4.49 3.85 1z8yC1 SER 210 HB2 -0.03 -0.03 0.09 -0.04 3.95 3.95 1z8yC1 SER 210 HB3 -0.03 -0.04 0.14 -0.04 3.93 3.95 1z8yC1 LYS 211 H -0.02 0.05 0.09 -0.55 8.42 7.98 1z8yC1 LYS 211 HA -0.02 0.16 0.30 -0.75 4.32 4.02 1z8yC1 LYS 211 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.81 1z8yC1 LYS 211 HB3 -0.03 0.01 0.03 -0.04 1.79 1.76 1z8yC1 LYS 211 HG2 -0.02 -0.01 0.02 -0.04 1.46 1.41 1z8yC1 LYS 211 HG3 -0.02 0.06 0.04 -0.04 1.46 1.50 1z8yC1 LYS 211 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 1z8yC1 LYS 211 HD3 -0.02 -0.03 0.02 -0.04 1.68 1.60 1z8yC1 LYS 211 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 1z8yC1 LYS 211 HE3 -0.02 0.04 -0.03 -0.04 2.99 2.94 1z8yC1 ASP 212 H -0.01 -0.10 -0.42 -0.55 8.40 7.32 1z8yC1 ASP 212 HA -0.01 0.19 0.86 -0.75 4.63 4.91 1z8yC1 ASP 212 HB2 0.03 0.06 0.03 -0.04 2.71 2.79 1z8yC1 ASP 212 HB3 -0.01 -0.02 0.03 -0.04 2.70 2.67 1z8yC1 LEU 213 H 0.01 0.25 0.24 -0.55 8.37 8.32 1z8yC1 LEU 213 HA 0.04 0.24 0.96 -0.75 4.35 4.84 1z8yC1 LEU 213 HB2 0.01 0.09 -0.17 -0.04 1.64 1.53 1z8yC1 LEU 213 HB3 0.01 -0.05 0.04 -0.04 1.64 1.61 1z8yC1 LEU 213 HG -0.06 0.04 -0.29 -0.04 1.64 1.30 1z8yC1 LEU 213 HD13 -0.03 0.05 -0.28 -0.04 0.93 0.64 1z8yC1 LEU 213 HD23 -0.00 -0.03 -0.21 -0.04 0.89 0.61 1z8yC1 ILE 214 H -0.10 0.72 0.37 -0.55 8.25 8.69 1z8yC1 ILE 214 HA -0.10 0.17 1.07 -0.75 4.18 4.56 1z8yC1 ILE 214 HB -0.29 0.05 0.10 -0.04 1.89 1.71 1z8yC1 ILE 214 HG12 -1.50 -0.08 0.07 -0.04 1.49 -0.06 1z8yC1 ILE 214 HG13 -0.58 0.40 0.33 -0.04 1.21 1.32 1z8yC1 ILE 214 HG23 -0.11 0.00 -0.06 -0.04 0.93 0.72 1z8yC1 ILE 214 HD13 -0.47 -0.02 -0.04 -0.04 0.88 0.31 1z8yC1 ALA 215 H -0.10 0.24 0.24 -0.55 8.40 8.23 1z8yC1 ALA 215 HA -0.18 0.40 1.15 -0.75 4.34 4.96 1z8yC1 ALA 215 HB3 -0.16 -0.03 -0.13 -0.04 1.41 1.05 1z8yC1 SER 216 H -0.17 0.76 0.05 -0.55 8.46 8.56 1z8yC1 SER 216 HA -0.09 0.07 0.72 -0.75 4.49 4.43 1z8yC1 SER 216 HB2 -0.06 -0.04 0.08 -0.04 3.95 3.89 1z8yC1 SER 216 HB3 -0.08 0.07 -0.07 -0.04 3.93 3.80 1z8yC1 THR 217 H -0.16 0.17 -0.00 -0.55 8.28 7.74 1z8yC1 THR 217 HA -0.13 0.08 0.73 -0.75 4.39 4.31 1z8yC1 THR 217 HB -0.16 0.05 0.08 -0.04 4.32 4.25 1z8yC1 THR 217 HG23 -0.93 -0.02 -0.09 -0.04 1.22 0.14 1z8yC1 ASP 218 H -0.05 0.09 -0.12 -0.55 8.40 7.76 1z8yC1 ASP 218 HA -0.01 0.08 0.28 -0.75 4.63 4.22 1z8yC1 ASP 218 HB2 0.01 0.15 -0.02 -0.04 2.71 2.81 1z8yC1 ASP 218 HB3 0.02 0.01 0.14 -0.04 2.70 2.83 1z8yC1 ILE 219 H -0.03 -0.02 -0.06 -0.55 8.25 7.59 1z8yC1 ILE 219 HA 0.05 0.21 0.72 -0.75 4.18 4.40 1z8yC1 ILE 219 HB -0.04 -0.12 -0.05 -0.04 1.89 1.64 1z8yC1 ILE 219 HG12 -0.13 -0.01 -0.22 -0.04 1.49 1.09 1z8yC1 ILE 219 HG13 -0.03 0.04 -0.33 -0.04 1.21 0.84 1z8yC1 ILE 219 HG23 -0.04 -0.01 0.02 -0.04 0.93 0.86 1z8yC1 ILE 219 HD13 -0.05 0.02 -0.20 -0.04 0.88 0.60 1z8yC1 ARG 220 H 0.10 0.69 0.33 -0.55 8.46 9.03 1z8yC1 ARG 220 HA 0.02 0.15 1.00 -0.75 4.34 4.76 1z8yC1 ARG 220 HB2 0.03 0.02 -0.20 -0.04 1.90 1.71 1z8yC1 ARG 220 HB3 0.06 -0.08 0.05 -0.04 1.80 1.79 1z8yC1 ARG 220 HG2 0.04 0.22 -0.03 -0.04 1.67 1.85 1z8yC1 ARG 220 HG3 0.02 -0.03 0.04 -0.04 1.67 1.66 1z8yC1 ARG 220 HD2 0.02 -0.02 -0.05 -0.04 3.22 3.12 1z8yC1 ARG 220 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.13 1z8yC1 LEU 221 H 0.05 0.11 0.08 -0.55 8.37 8.06 1z8yC1 LEU 221 HA 0.13 0.14 0.44 -0.75 4.35 4.30 1z8yC1 LEU 221 HB2 0.05 -0.06 -0.07 -0.04 1.64 1.52 1z8yC1 LEU 221 HB3 0.14 -0.02 -0.07 -0.04 1.64 1.65 1z8yC1 LEU 221 HG 0.24 0.22 0.00 -0.04 1.64 2.06 1z8yC1 LEU 221 HD13 0.06 0.01 -0.13 -0.04 0.93 0.83 1z8yC1 LEU 221 HD23 0.31 -0.04 -0.13 -0.04 0.89 1.00 1z8yC1 LEU 222 H 0.08 0.56 0.22 -0.55 8.37 8.69 1z8yC1 LEU 222 HA 0.12 0.17 0.86 -0.75 4.35 4.74 1z8yC1 LEU 222 HB2 -0.01 -0.05 -0.33 -0.04 1.64 1.21 1z8yC1 LEU 222 HB3 0.00 0.03 -0.03 -0.04 1.64 1.61 1z8yC1 LEU 222 HG 0.04 0.02 -0.11 -0.04 1.64 1.55 1z8yC1 LEU 222 HD13 0.08 -0.05 -0.74 -0.04 0.93 0.17 1z8yC1 LEU 222 HD23 -0.01 -0.01 -0.19 -0.04 0.89 0.64 1z8yC1 LYS 223 H 0.08 0.10 0.08 -0.55 8.42 8.13 1z8yC1 LYS 223 HA -0.53 0.15 0.66 -0.75 4.32 3.84 1z8yC1 LYS 223 HB2 0.31 -0.05 0.06 -0.04 1.87 2.14 1z8yC1 LYS 223 HB3 0.05 -0.05 0.03 -0.04 1.79 1.78 1z8yC1 LYS 223 HG2 -0.05 0.25 -0.12 -0.04 1.46 1.49 1z8yC1 LYS 223 HG3 0.21 -0.04 0.09 -0.04 1.46 1.67 1z8yC1 LYS 223 HD2 0.17 -0.06 0.02 -0.04 1.69 1.77 1z8yC1 LYS 223 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 1z8yC1 LYS 223 HE2 0.09 -0.03 0.02 -0.04 2.99 3.02 1z8yC1 LYS 223 HE3 0.02 -0.05 0.04 -0.04 2.99 2.96 1z8yC1 PRO 224 HA -0.35 0.07 0.59 -0.51 4.44 4.24 1z8yC1 PRO 224 HB2 -0.35 -0.04 -0.07 -0.04 2.28 1.78 1z8yC1 PRO 224 HB3 -0.39 0.03 0.04 -0.04 2.02 1.66 1z8yC1 PRO 224 HG2 -0.44 -0.06 0.07 -0.04 2.03 1.56 1z8yC1 PRO 224 HG3 -0.53 0.19 0.10 -0.04 2.03 1.75 1z8yC1 PRO 224 HD2 -1.02 0.01 0.23 -0.04 3.68 2.87 1z8yC1 PRO 224 HD3 -1.08 0.43 0.28 -0.04 3.65 3.23 1z8yC1 SER 225 H 0.13 0.13 0.13 -0.55 8.46 8.31 1z8yC1 SER 225 HA -0.02 0.13 0.68 -0.75 4.49 4.53 1z8yC1 SER 225 HB2 0.10 -0.04 0.05 -0.04 3.95 4.02 1z8yC1 SER 225 HB3 0.04 0.04 0.01 -0.04 3.93 3.99 1z8yC1 ALA 226 H -0.02 0.12 0.18 -0.55 8.40 8.14 1z8yC1 ALA 226 HA 0.12 0.02 0.30 -0.75 4.34 4.03 1z8yC1 ALA 226 HB3 0.06 0.05 0.20 -0.04 1.41 1.68 1z8yC1 LYS 227 H 0.27 0.09 0.14 -0.55 8.42 8.37 1z8yC1 LYS 227 HA 0.12 0.01 0.31 -0.75 4.32 4.01 1z8yC1 LYS 227 HB2 0.08 0.05 -0.23 -0.04 1.87 1.73 1z8yC1 LYS 227 HB3 0.05 -0.06 -0.12 -0.04 1.79 1.62 1z8yC1 LYS 227 HG2 0.06 -0.11 0.10 -0.04 1.46 1.47 1z8yC1 LYS 227 HG3 0.08 0.43 0.36 -0.04 1.46 2.30 1z8yC1 LYS 227 HD2 0.02 -0.06 -0.02 -0.04 1.69 1.59 1z8yC1 LYS 227 HD3 0.03 -0.07 0.01 -0.04 1.68 1.62 1z8yC1 LYS 227 HE2 0.05 0.03 -0.14 -0.04 2.99 2.89 1z8yC1 LYS 227 HE3 0.02 -0.07 -0.04 -0.04 2.99 2.86 1z8yC1 ASN 228 H 0.20 0.40 0.10 -0.55 8.53 8.68 1z8yC1 ASN 228 HA 0.01 0.12 0.51 -0.75 4.76 4.65 1z8yC1 ASN 228 HB2 -0.02 -0.05 -0.04 -0.04 2.88 2.73 1z8yC1 ASN 228 HB3 0.00 0.07 -0.06 -0.04 2.79 2.76 1z8yC1 ASN 228 HD21 -0.00 -0.03 -0.04 -0.04 7.03 6.92 1z8yC1 ASN 228 HD22 -0.03 -0.06 -0.13 -0.04 7.74 7.49 1z8yC1 VAL 229 H -0.12 0.20 0.07 -0.55 8.24 7.84 1z8yC1 VAL 229 HA 0.15 0.02 0.22 -0.75 4.13 3.76 1z8yC1 VAL 229 HB -0.47 -0.01 0.03 -0.04 2.12 1.64 1z8yC1 VAL 229 HG13 -0.07 0.00 0.01 -0.04 0.97 0.87 1z8yC1 VAL 229 HG23 -0.00 0.00 -0.08 -0.04 0.95 0.83 1z8yC1 HIS 230 H 0.06 0.30 0.30 -0.55 8.41 8.52 1z8yC1 HIS 230 HA 0.00 0.10 0.48 -0.75 4.63 4.45 1z8yC1 HIS 230 HB2 0.00 -0.09 0.10 -0.04 3.26 3.24 1z8yC1 HIS 230 HB3 0.00 0.11 -0.12 -0.04 3.20 3.15 1z8yC1 HIS 230 HD2 -0.03 -0.03 -0.21 -0.04 6.97 6.66 1z8yC1 HIS 230 HE1 0.00 -0.06 0.08 -0.04 7.75 7.73 1z8yC1 VAL 231 H 0.09 0.21 0.06 -0.55 8.24 8.05 1z8yC1 VAL 231 HA -0.24 0.23 0.82 -0.75 4.13 4.18 1z8yC1 VAL 231 HB -0.04 -0.01 -0.01 -0.04 2.12 2.02 1z8yC1 VAL 231 HG13 0.06 0.01 0.10 -0.04 0.97 1.10 1z8yC1 VAL 231 HG23 0.01 -0.01 -0.09 -0.04 0.95 0.82 1z8yC1 PRO 232 HA -0.01 0.13 0.67 -0.51 4.44 4.73 1z8yC1 PRO 232 HB2 -0.03 0.04 -0.07 -0.04 2.28 2.18 1z8yC1 PRO 232 HB3 0.07 0.01 0.02 -0.04 2.02 2.08 1z8yC1 PRO 232 HG2 -0.14 0.03 -0.34 -0.04 2.03 1.54 1z8yC1 PRO 232 HG3 -0.03 0.03 -0.12 -0.04 2.03 1.87 1z8yC1 PRO 232 HD2 -0.46 0.22 -0.08 -0.04 3.68 3.33 1z8yC1 PRO 232 HD3 -0.68 0.06 -0.33 -0.04 3.65 2.65 1z8yC1 TYR 233 H -0.45 0.25 0.20 -0.55 8.29 7.74 1z8yC1 TYR 233 HA 0.02 0.18 0.58 -0.75 4.56 4.58 1z8yC1 TYR 233 HB2 0.02 0.02 -0.07 -0.04 3.06 2.99 1z8yC1 TYR 233 HB3 0.01 0.03 -0.21 -0.04 2.98 2.76 1z8yC1 TYR 233 HD2 0.02 0.07 -0.42 -0.04 7.15 6.78 1z8yC1 TYR 233 HE2 0.02 0.00 -0.09 -0.04 6.85 6.74 1z8yC1 THR 234 H 0.17 0.78 0.32 -0.55 8.28 9.00 1z8yC1 THR 234 HA 0.04 0.13 0.97 -0.75 4.39 4.78 1z8yC1 THR 234 HB 0.06 0.00 0.09 -0.04 4.32 4.44 1z8yC1 THR 234 HG23 0.04 0.01 -0.05 -0.04 1.22 1.19 1z8yC1 GLN 235 H 0.11 0.25 0.20 -0.55 8.47 8.49 1z8yC1 GLN 235 HA 0.10 0.46 0.88 -0.75 4.36 5.05 1z8yC1 GLN 235 HB2 0.26 -0.04 -0.30 -0.04 2.15 2.03 1z8yC1 GLN 235 HB3 0.23 -0.05 -0.15 -0.04 2.02 2.01 1z8yC1 GLN 235 HG2 0.21 0.21 -0.01 -0.04 2.40 2.77 1z8yC1 GLN 235 HG3 0.07 -0.02 -0.15 -0.04 2.39 2.25 1z8yC1 GLN 235 HE21 0.29 -0.06 -0.12 -0.04 6.97 7.04 1z8yC1 GLN 235 HE22 0.28 0.02 -0.17 -0.04 7.69 7.77 1z8yC1 ALA 236 H 0.09 0.43 0.19 -0.55 8.40 8.56 1z8yC1 ALA 236 HA 0.08 0.14 0.96 -0.75 4.34 4.77 1z8yC1 ALA 236 HB3 0.06 -0.01 0.07 -0.04 1.41 1.49 1z8yC1 SER 237 H 0.09 0.13 0.14 -0.55 8.46 8.27 1z8yC1 SER 237 HA 0.13 0.03 0.21 -0.75 4.49 4.11 1z8yC1 SER 237 HB2 0.07 -0.08 0.14 -0.04 3.95 4.04 1z8yC1 SER 237 HB3 0.07 0.05 0.13 -0.04 3.93 4.13 1z8yC1 SER 238 H 0.10 0.10 0.18 -0.55 8.46 8.29 1z8yC1 SER 238 HA 0.65 0.12 0.48 -0.75 4.49 4.98 1z8yC1 SER 238 HB2 0.27 -0.08 0.20 -0.04 3.95 4.30 1z8yC1 SER 238 HB3 -0.06 0.12 0.24 -0.04 3.93 4.20 1z8yC1 GLY 239 H 0.23 0.18 0.24 -0.55 8.43 8.53 1z8yC1 GLY 239 HA2 0.15 0.21 0.07 -0.51 4.01 3.93 1z8yC1 GLY 239 HA3 0.13 0.33 0.11 -0.51 4.01 4.08 1z8yC1 PHE 240 H 0.31 0.03 -0.22 -0.55 8.34 7.91 1z8yC1 PHE 240 HA 0.15 0.14 0.41 -0.75 4.62 4.57 1z8yC1 PHE 240 HB2 0.03 0.15 -0.21 -0.04 3.15 3.08 1z8yC1 PHE 240 HB3 0.09 -0.09 -0.19 -0.04 3.06 2.84 1z8yC1 PHE 240 HD2 0.01 -0.05 -0.20 -0.04 7.28 6.99 1z8yC1 PHE 240 HE2 0.14 0.05 -0.14 -0.04 7.38 7.39 1z8yC1 PHE 240 HZ 0.64 0.10 -0.18 -0.04 7.32 7.84 1z8yC1 GLU 241 H 0.22 0.06 -0.22 -0.55 8.60 8.11 1z8yC1 GLU 241 HA 0.01 0.11 0.23 -0.75 4.29 3.89 1z8yC1 GLU 241 HB2 0.11 -0.05 0.08 -0.04 2.09 2.19 1z8yC1 GLU 241 HB3 0.08 0.07 0.03 -0.04 1.99 2.13 1z8yC1 GLU 241 HG2 0.02 0.04 -0.20 -0.04 2.34 2.16 1z8yC1 GLU 241 HG3 0.03 0.02 0.02 -0.04 2.34 2.37 1z8yC1 MET 242 H 0.11 0.21 -0.52 -0.55 8.47 7.72 1z8yC1 MET 242 HA 0.02 0.04 0.20 -0.75 4.52 4.03 1z8yC1 MET 242 HB2 0.13 0.09 -0.05 -0.04 2.15 2.28 1z8yC1 MET 242 HB3 0.08 0.03 -0.05 -0.04 2.03 2.04 1z8yC1 MET 242 HG2 0.09 0.09 -0.03 -0.04 2.63 2.73 1z8yC1 MET 242 HG3 0.09 0.15 -0.08 -0.04 2.56 2.67 1z8yC1 MET 242 HE3 0.06 0.00 -0.02 -0.04 2.10 2.10 1z8yC1 TRP 243 H 0.19 0.25 -0.55 -0.55 7.97 7.31 1z8yC1 TRP 243 HA -0.08 0.03 0.23 -0.75 4.62 4.04 1z8yC1 TRP 243 HB2 0.13 -0.05 0.08 -0.04 3.23 3.35 1z8yC1 TRP 243 HB3 -0.22 0.12 0.03 -0.04 3.23 3.13 1z8yC1 TRP 243 HD1 -0.28 -0.03 -0.04 -0.04 7.22 6.84 1z8yC1 TRP 243 HE1 -1.01 0.06 -0.07 -0.04 10.20 9.14 1z8yC1 TRP 243 HE3 -0.59 0.05 -0.32 -0.04 7.59 6.69 1z8yC1 TRP 243 HZ2 -0.83 0.04 -0.13 -0.04 7.44 6.48 1z8yC1 TRP 243 HZ3 -0.73 0.01 -0.11 -0.04 7.13 6.26 1z8yC1 TRP 243 HH2 -0.47 -0.02 -0.12 -0.04 7.19 6.54 1z8yC1 LYS 244 H -0.11 0.34 -0.43 -0.55 8.42 7.66 1z8yC1 LYS 244 HA -0.44 0.00 0.21 -0.75 4.32 3.33 1z8yC1 LYS 244 HB2 -0.20 -0.08 0.08 -0.04 1.87 1.62 1z8yC1 LYS 244 HB3 -0.13 0.11 0.03 -0.04 1.79 1.76 1z8yC1 LYS 244 HG2 -0.07 -0.06 -0.03 -0.04 1.46 1.26 1z8yC1 LYS 244 HG3 -0.17 0.02 -0.08 -0.04 1.46 1.19 1z8yC1 LYS 244 HD2 -0.31 0.03 0.04 -0.04 1.69 1.41 1z8yC1 LYS 244 HD3 -0.12 -0.05 -0.02 -0.04 1.68 1.45 1z8yC1 LYS 244 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.92 1z8yC1 LYS 244 HE3 -0.08 0.01 0.02 -0.04 2.99 2.89 1z8yC1 ASN 245 H -0.18 0.32 -0.42 -0.55 8.53 7.71 1z8yC1 ASN 245 HA -0.18 0.06 0.66 -0.75 4.76 4.55 1z8yC1 ASN 245 HB2 -0.08 -0.05 0.09 -0.04 2.88 2.79 1z8yC1 ASN 245 HB3 -0.10 0.10 0.11 -0.04 2.79 2.86 1z8yC1 ASN 245 HD21 -0.05 -0.03 -0.00 -0.04 7.03 6.91 1z8yC1 ASN 245 HD22 -0.05 -0.02 0.01 -0.04 7.74 7.64 1z8yC1 ASN 246 H -0.29 0.28 -0.06 -0.55 8.53 7.92 1z8yC1 ASN 246 HA -0.20 0.09 0.39 -0.75 4.76 4.29 1z8yC1 ASN 246 HB2 -0.09 -0.02 0.12 -0.04 2.88 2.86 1z8yC1 ASN 246 HB3 -0.08 -0.05 0.03 -0.04 2.79 2.65 1z8yC1 ASN 246 HD21 0.18 -0.09 -0.02 -0.04 7.03 7.05 1z8yC1 ASN 246 HD22 0.05 0.00 0.05 -0.04 7.74 7.81 1z8yC1 SER 247 H -0.62 0.27 -0.81 -0.55 8.46 6.75 1z8yC1 SER 247 HA -1.69 -0.01 0.28 -0.75 4.49 2.32 1z8yC1 SER 247 HB2 -1.11 -0.05 -0.04 -0.04 3.95 2.71 1z8yC1 SER 247 HB3 -1.27 0.05 0.03 -0.04 3.93 2.70 1z8yC1 GLY 248 H -0.17 0.08 -0.01 -0.55 8.43 7.78 1z8yC1 GLY 248 HA2 -0.02 -0.03 0.26 -0.51 4.01 3.70 1z8yC1 GLY 248 HA3 0.01 0.16 0.59 -0.51 4.01 4.25 1z8yC1 ARG 249 H 0.08 0.10 0.14 -0.55 8.46 8.23 1z8yC1 ARG 249 HA 0.02 0.02 0.29 -0.75 4.34 3.91 1z8yC1 ARG 249 HB2 0.01 0.03 0.01 -0.04 1.90 1.92 1z8yC1 ARG 249 HB3 0.03 -0.04 0.15 -0.04 1.80 1.90 1z8yC1 ARG 249 HG2 0.13 0.02 0.16 -0.04 1.67 1.93 1z8yC1 ARG 249 HG3 0.12 -0.01 0.17 -0.04 1.67 1.90 1z8yC1 ARG 249 HD2 0.04 -0.01 0.02 -0.04 3.22 3.22 1z8yC1 ARG 249 HD3 0.04 -0.02 0.05 -0.04 3.22 3.25 1z8yC1 PRO 250 HA -0.81 0.23 0.83 -0.51 4.44 4.18 1z8yC1 PRO 250 HB2 -0.21 -0.18 0.09 -0.04 2.28 1.94 1z8yC1 PRO 250 HB3 -0.34 0.11 0.12 -0.04 2.02 1.87 1z8yC1 PRO 250 HG2 -0.07 -0.11 0.14 -0.04 2.03 1.95 1z8yC1 PRO 250 HG3 -0.04 0.08 0.08 -0.04 2.03 2.11 1z8yC1 PRO 250 HD2 -0.02 -0.01 0.20 -0.04 3.68 3.80 1z8yC1 PRO 250 HD3 0.02 0.55 0.09 -0.04 3.65 4.27 1z8yC1 LEU 251 H -0.25 0.63 0.37 -0.55 8.37 8.57 1z8yC1 LEU 251 HA -0.08 0.10 0.56 -0.75 4.35 4.17 1z8yC1 LEU 251 HB2 -0.03 -0.06 0.05 -0.04 1.64 1.56 1z8yC1 LEU 251 HB3 -0.11 0.07 0.02 -0.04 1.64 1.59 1z8yC1 LEU 251 HG -0.11 0.06 -0.04 -0.04 1.64 1.52 1z8yC1 LEU 251 HD13 -0.08 0.00 0.03 -0.04 0.93 0.85 1z8yC1 LEU 251 HD23 0.02 -0.06 -0.16 -0.04 0.89 0.65 1z8yC1 GLN 252 H -0.12 0.03 -0.09 -0.55 8.47 7.74 1z8yC1 GLN 252 HA -0.02 0.07 0.37 -0.75 4.36 4.03 1z8yC1 GLN 252 HB2 -0.01 0.05 0.06 -0.04 2.15 2.21 1z8yC1 GLN 252 HB3 -0.03 -0.05 0.15 -0.04 2.02 2.05 1z8yC1 GLN 252 HG2 -0.09 -0.12 0.00 -0.04 2.40 2.15 1z8yC1 GLN 252 HG3 -0.04 0.10 -0.41 -0.04 2.39 2.00 1z8yC1 GLN 252 HE21 0.02 0.01 -0.01 -0.04 6.97 6.94 1z8yC1 GLN 252 HE22 -0.02 -0.00 -0.00 -0.04 7.69 7.62 1z8yC1 GLU 253 H -0.07 0.11 -0.48 -0.55 8.60 7.62 1z8yC1 GLU 253 HA -0.02 0.10 0.68 -0.75 4.29 4.29 1z8yC1 GLU 253 HB2 -0.02 -0.05 0.02 -0.04 2.09 2.00 1z8yC1 GLU 253 HB3 -0.03 -0.06 0.08 -0.04 1.99 1.94 1z8yC1 GLU 253 HG2 -0.06 0.59 0.24 -0.04 2.34 3.07 1z8yC1 GLU 253 HG3 -0.03 -0.04 -0.00 -0.04 2.34 2.23 1z8yC1 THR 254 H -0.04 0.19 -0.06 -0.55 8.28 7.81 1z8yC1 THR 254 HA -0.02 -0.02 0.44 -0.75 4.39 4.03 1z8yC1 THR 254 HB -0.03 0.05 0.17 -0.04 4.32 4.47 1z8yC1 THR 254 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.10 1z8yC1 ALA 255 H -0.03 0.04 0.22 -0.55 8.40 8.09 1z8yC1 ALA 255 HA -0.00 0.31 0.37 -0.75 4.34 4.27 1z8yC1 ALA 255 HB3 -0.03 -0.02 0.08 -0.04 1.41 1.40 1z8yC1 PRO 256 HA -0.18 -0.10 0.27 -0.51 4.44 3.91 1z8yC1 PRO 256 HB2 0.46 0.03 -0.04 -0.04 2.28 2.69 1z8yC1 PRO 256 HB3 0.05 -0.00 0.07 -0.04 2.02 2.10 1z8yC1 PRO 256 HG2 0.14 0.04 -0.03 -0.04 2.03 2.13 1z8yC1 PRO 256 HG3 0.10 0.03 -0.02 -0.04 2.03 2.10 1z8yC1 PRO 256 HD2 0.01 0.59 -0.46 -0.04 3.68 3.78 1z8yC1 PRO 256 HD3 0.00 -0.04 -0.30 -0.04 3.65 3.27 1z8yC1 PHE 257 H -0.50 0.11 0.14 -0.55 8.34 7.53 1z8yC1 PHE 257 HA 0.00 0.04 0.39 -0.75 4.62 4.30 1z8yC1 PHE 257 HB2 0.02 0.11 -0.02 -0.04 3.15 3.22 1z8yC1 PHE 257 HB3 0.06 0.21 0.23 -0.04 3.06 3.51 1z8yC1 PHE 257 HD2 -0.02 0.10 -0.22 -0.04 7.28 7.09 1z8yC1 PHE 257 HE2 -0.20 0.00 -0.03 -0.04 7.38 7.12 1z8yC1 PHE 257 HZ -0.22 -0.01 -0.02 -0.04 7.32 7.03 1z8yC1 GLY 258 H 0.01 0.38 -0.25 -0.55 8.43 8.02 1z8yC1 GLY 258 HA2 0.02 -0.05 0.31 -0.51 4.01 3.78 1z8yC1 GLY 258 HA3 0.05 0.05 0.58 -0.51 4.01 4.19 1z8yC1 CYS 259 H 0.11 0.44 -0.28 -0.55 8.50 8.23 1z8yC1 CYS 259 HA 0.08 0.07 0.11 -0.75 4.58 4.08 1z8yC1 CYS 259 HB2 0.05 0.02 -0.10 -0.04 2.97 2.90 1z8yC1 CYS 259 HB3 0.04 -0.05 -0.05 -0.04 2.97 2.87 1z8yC1 LYS 260 H 0.05 0.30 0.32 -0.55 8.42 8.54 1z8yC1 LYS 260 HA 0.03 0.26 0.88 -0.75 4.32 4.73 1z8yC1 LYS 260 HB2 0.03 0.13 0.03 -0.04 1.87 2.02 1z8yC1 LYS 260 HB3 0.04 -0.21 0.07 -0.04 1.79 1.65 1z8yC1 LYS 260 HG2 0.03 -0.04 -0.12 -0.04 1.46 1.29 1z8yC1 LYS 260 HG3 0.02 0.06 0.13 -0.04 1.46 1.63 1z8yC1 LYS 260 HD2 0.02 0.05 -0.00 -0.04 1.69 1.72 1z8yC1 LYS 260 HD3 0.02 -0.07 -0.04 -0.04 1.68 1.55 1z8yC1 LYS 260 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1z8yC1 LYS 260 HE3 0.02 0.04 0.03 -0.04 2.99 3.03 1z8yC1 ILE 261 H 0.03 0.27 0.17 -0.55 8.25 8.17 1z8yC1 ILE 261 HA 0.11 0.38 1.30 -0.75 4.18 5.21 1z8yC1 ILE 261 HB 0.04 -0.05 0.01 -0.04 1.89 1.84 1z8yC1 ILE 261 HG12 0.01 0.06 -0.44 -0.04 1.49 1.08 1z8yC1 ILE 261 HG13 -0.02 -0.01 -0.35 -0.04 1.21 0.80 1z8yC1 ILE 261 HG23 0.16 -0.02 -0.22 -0.04 0.93 0.81 1z8yC1 ILE 261 HD13 0.01 0.05 -0.12 -0.04 0.88 0.77 1z8yC1 ALA 262 H 0.10 0.55 0.24 -0.55 8.40 8.73 1z8yC1 ALA 262 HA 0.04 0.23 1.02 -0.75 4.34 4.87 1z8yC1 ALA 262 HB3 0.03 -0.01 -0.00 -0.04 1.41 1.39 1z8yC1 VAL 263 H 0.04 0.22 0.12 -0.55 8.24 8.07 1z8yC1 VAL 263 HA 0.03 0.15 0.48 -0.75 4.13 4.04 1z8yC1 VAL 263 HB 0.04 0.05 0.06 -0.04 2.12 2.23 1z8yC1 VAL 263 HG13 0.03 -0.13 -0.10 -0.04 0.97 0.73 1z8yC1 VAL 263 HG23 0.07 -0.04 -0.51 -0.04 0.95 0.43 1z8yC1 ASN 264 H 0.02 0.07 -0.06 -0.55 8.53 8.01 1z8yC1 ASN 264 HA 0.00 0.09 0.35 -0.75 4.76 4.46 1z8yC1 ASN 264 HB2 0.01 -0.04 0.11 -0.04 2.88 2.91 1z8yC1 ASN 264 HB3 0.01 0.04 0.10 -0.04 2.79 2.90 1z8yC1 ASN 264 HD21 0.01 0.01 -0.01 -0.04 7.03 6.99 1z8yC1 ASN 264 HD22 0.01 -0.02 0.01 -0.04 7.74 7.70 1z8yC1 PRO 265 HA -0.01 0.17 0.61 -0.51 4.44 4.70 1z8yC1 PRO 265 HB2 -0.00 0.01 -0.17 -0.04 2.28 2.08 1z8yC1 PRO 265 HB3 -0.00 0.04 0.03 -0.04 2.02 2.05 1z8yC1 PRO 265 HG2 0.01 0.02 -0.05 -0.04 2.03 1.97 1z8yC1 PRO 265 HG3 0.00 0.05 -0.07 -0.04 2.03 1.98 1z8yC1 PRO 265 HD2 0.01 0.03 0.02 -0.04 3.68 3.70 1z8yC1 PRO 265 HD3 0.01 0.07 0.00 -0.04 3.65 3.69 1z8yC1 LEU 266 H -0.01 -0.14 -0.93 -0.55 8.37 6.74 1z8yC1 LEU 266 HA -0.03 0.10 0.42 -0.75 4.35 4.09 1z8yC1 LEU 266 HB2 -0.06 0.06 -0.11 -0.04 1.64 1.48 1z8yC1 LEU 266 HB3 -0.13 0.18 0.23 -0.04 1.64 1.88 1z8yC1 LEU 266 HG -0.09 -0.09 -0.06 -0.04 1.64 1.36 1z8yC1 LEU 266 HD13 -0.11 -0.02 -0.10 -0.04 0.93 0.66 1z8yC1 LEU 266 HD23 -0.67 0.02 -0.22 -0.04 0.89 -0.03 1z8yC1 ARG 267 H 0.04 0.31 0.21 -0.55 8.46 8.46 1z8yC1 ARG 267 HA -0.05 0.31 0.87 -0.75 4.34 4.71 1z8yC1 ARG 267 HB2 0.06 0.01 -0.18 -0.04 1.90 1.75 1z8yC1 ARG 267 HB3 0.00 0.05 -0.33 -0.04 1.80 1.49 1z8yC1 ARG 267 HG2 0.04 -0.09 -0.14 -0.04 1.67 1.43 1z8yC1 ARG 267 HG3 0.06 -0.05 -0.44 -0.04 1.67 1.20 1z8yC1 ARG 267 HD2 0.03 -0.01 -0.20 -0.04 3.22 3.00 1z8yC1 ARG 267 HD3 0.02 0.02 -0.20 -0.04 3.22 3.02 1z8yC1 ALA 268 H 0.19 0.56 0.34 -0.55 8.40 8.94 1z8yC1 ALA 268 HA 0.15 0.47 1.20 -0.75 4.34 5.41 1z8yC1 ALA 268 HB3 0.11 -0.02 0.10 -0.04 1.41 1.57 1z8yC1 VAL 269 H 0.07 0.51 0.19 -0.55 8.24 8.46 1z8yC1 VAL 269 HA 0.06 0.09 0.65 -0.75 4.13 4.17 1z8yC1 VAL 269 HB 0.04 0.01 0.02 -0.04 2.12 2.15 1z8yC1 VAL 269 HG13 0.03 0.05 -0.05 -0.04 0.97 0.96 1z8yC1 VAL 269 HG23 0.04 0.00 -0.15 -0.04 0.95 0.80 1z8yC1 ASP 270 H 0.05 0.18 0.01 -0.55 8.40 8.09 1z8yC1 ASP 270 HA 0.05 -0.17 0.32 -0.75 4.63 4.07 1z8yC1 ASP 270 HB2 0.04 0.10 -0.27 -0.04 2.71 2.54 1z8yC1 ASP 270 HB3 0.04 0.07 0.13 -0.04 2.70 2.91 1z8yC1 CYS 271 H 0.08 -0.09 -0.41 -0.55 8.50 7.53 1z8yC1 CYS 271 HA 0.11 0.17 0.15 -0.75 4.58 4.26 1z8yC1 CYS 271 HB2 0.10 -0.09 -0.07 -0.04 2.97 2.87 1z8yC1 CYS 271 HB3 0.12 0.03 -0.08 -0.04 2.97 3.00 1z8yC1 SER 272 H 0.20 0.52 0.25 -0.55 8.46 8.88 1z8yC1 SER 272 HA 0.10 0.29 1.07 -0.75 4.49 5.19 1z8yC1 SER 272 HB2 0.16 -0.06 0.34 -0.04 3.95 4.34 1z8yC1 SER 272 HB3 0.10 -0.03 0.16 -0.04 3.93 4.12 1z8yC1 TYR 273 H 0.12 0.33 0.03 -0.55 8.29 8.22 1z8yC1 TYR 273 HA -0.08 0.11 0.96 -0.75 4.56 4.79 1z8yC1 TYR 273 HB2 -0.26 0.02 -0.31 -0.04 3.06 2.47 1z8yC1 TYR 273 HB3 -0.06 0.00 -0.07 -0.04 2.98 2.81 1z8yC1 TYR 273 HD2 -0.40 0.06 -0.10 -0.04 7.15 6.67 1z8yC1 TYR 273 HE2 -0.19 -0.06 -0.17 -0.04 6.85 6.38 1z8yC1 GLY 274 H -0.56 0.10 0.11 -0.55 8.43 7.53 1z8yC1 GLY 274 HA2 -0.39 0.02 0.34 -0.51 4.01 3.47 1z8yC1 GLY 274 HA3 -0.33 0.03 0.27 -0.51 4.01 3.47 1z8yC1 ASN 275 H -0.10 0.13 0.28 -0.55 8.53 8.29 1z8yC1 ASN 275 HA -0.05 0.14 1.02 -0.75 4.76 5.12 1z8yC1 ASN 275 HB2 -0.05 -0.01 -0.01 -0.04 2.88 2.77 1z8yC1 ASN 275 HB3 -0.04 0.01 -0.21 -0.04 2.79 2.51 1z8yC1 ASN 275 HD21 -0.03 0.01 -0.11 -0.04 7.03 6.86 1z8yC1 ASN 275 HD22 -0.03 0.03 -0.10 -0.04 7.74 7.60 1z8yC1 ILE 276 H -0.05 0.85 0.26 -0.55 8.25 8.76 1z8yC1 ILE 276 HA -0.02 0.33 1.04 -0.75 4.18 4.78 1z8yC1 ILE 276 HB -0.02 0.06 -0.20 -0.04 1.89 1.69 1z8yC1 ILE 276 HG12 -0.08 -0.11 0.12 -0.04 1.49 1.38 1z8yC1 ILE 276 HG13 -0.04 -0.04 -0.07 -0.04 1.21 1.02 1z8yC1 ILE 276 HG23 0.00 0.01 -0.14 -0.04 0.93 0.75 1z8yC1 ILE 276 HD13 -0.04 0.08 -0.09 -0.04 0.88 0.79 1z8yC1 PRO 277 HA -0.03 0.05 0.70 -0.51 4.44 4.64 1z8yC1 PRO 277 HB2 -0.01 -0.04 0.13 -0.04 2.28 2.32 1z8yC1 PRO 277 HB3 -0.01 0.06 0.10 -0.04 2.02 2.13 1z8yC1 PRO 277 HG2 -0.01 0.10 0.01 -0.04 2.03 2.08 1z8yC1 PRO 277 HG3 -0.02 -0.07 -0.03 -0.04 2.03 1.88 1z8yC1 PRO 277 HD2 -0.01 0.41 0.08 -0.04 3.68 4.12 1z8yC1 PRO 277 HD3 -0.03 0.09 -0.50 -0.04 3.65 3.17 1z8yC1 ILE 278 H -0.05 0.05 0.09 -0.55 8.25 7.78 1z8yC1 ILE 278 HA -0.02 0.12 0.43 -0.75 4.18 3.96 1z8yC1 ILE 278 HB -0.08 0.03 -0.05 -0.04 1.89 1.75 1z8yC1 ILE 278 HG12 -0.03 0.01 -0.11 -0.04 1.49 1.32 1z8yC1 ILE 278 HG13 -0.04 -0.03 -0.16 -0.04 1.21 0.94 1z8yC1 ILE 278 HG23 -0.02 -0.04 -0.27 -0.04 0.93 0.56 1z8yC1 ILE 278 HD13 -0.00 -0.01 -0.26 -0.04 0.88 0.57 1z8yC1 SER 279 H -0.00 0.26 0.24 -0.55 8.46 8.41 1z8yC1 SER 279 HA 0.02 0.07 0.52 -0.75 4.49 4.35 1z8yC1 SER 279 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 1z8yC1 SER 279 HB3 0.01 0.02 0.07 -0.04 3.93 3.98 1z8yC1 ILE 280 H 0.04 0.58 0.23 -0.55 8.25 8.55 1z8yC1 ILE 280 HA -0.01 0.43 1.15 -0.75 4.18 4.99 1z8yC1 ILE 280 HB -0.03 -0.07 -0.19 -0.04 1.89 1.56 1z8yC1 ILE 280 HG12 -0.09 -0.15 -0.13 -0.04 1.49 1.08 1z8yC1 ILE 280 HG13 -0.06 0.58 0.07 -0.04 1.21 1.76 1z8yC1 ILE 280 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 1z8yC1 ILE 280 HD13 -0.21 -0.03 -0.15 -0.04 0.88 0.45 1z8yC1 ASP 281 H -0.03 0.37 0.14 -0.55 8.40 8.32 1z8yC1 ASP 281 HA 0.02 0.27 0.89 -0.75 4.63 5.06 1z8yC1 ASP 281 HB2 0.00 0.01 0.01 -0.04 2.71 2.69 1z8yC1 ASP 281 HB3 -0.01 -0.17 0.27 -0.04 2.70 2.75 1z8yC1 ILE 282 H -0.03 0.45 0.14 -0.55 8.25 8.26 1z8yC1 ILE 282 HA -0.16 0.14 0.88 -0.75 4.18 4.28 1z8yC1 ILE 282 HB -0.50 0.01 0.07 -0.04 1.89 1.43 1z8yC1 ILE 282 HG12 -0.08 -0.10 -0.04 -0.04 1.49 1.23 1z8yC1 ILE 282 HG13 -0.42 0.23 -0.11 -0.04 1.21 0.87 1z8yC1 ILE 282 HG23 -0.33 -0.03 -0.11 -0.04 0.93 0.42 1z8yC1 ILE 282 HD13 -0.69 -0.04 -0.13 -0.04 0.88 -0.02 1z8yC1 PRO 283 HA -0.08 0.17 0.78 -0.51 4.44 4.81 1z8yC1 PRO 283 HB2 -0.05 -0.26 0.10 -0.04 2.28 2.02 1z8yC1 PRO 283 HB3 -0.04 0.09 0.17 -0.04 2.02 2.20 1z8yC1 PRO 283 HG2 -0.08 -0.09 0.13 -0.04 2.03 1.96 1z8yC1 PRO 283 HG3 -0.04 0.20 0.18 -0.04 2.03 2.32 1z8yC1 PRO 283 HD2 -0.15 0.09 0.31 -0.04 3.68 3.90 1z8yC1 PRO 283 HD3 -0.08 0.35 0.27 -0.04 3.65 4.14 1z8yC1 ASN 284 H -0.04 0.18 0.17 -0.55 8.53 8.29 1z8yC1 ASN 284 HA 0.13 0.16 0.30 -0.75 4.76 4.59 1z8yC1 ASN 284 HB2 0.02 -0.03 0.04 -0.04 2.88 2.87 1z8yC1 ASN 284 HB3 0.07 0.02 0.00 -0.04 2.79 2.84 1z8yC1 ASN 284 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 1z8yC1 ASN 284 HD22 0.03 -0.02 0.03 -0.04 7.74 7.73 1z8yC1 ALA 285 H -0.03 0.02 -0.34 -0.55 8.40 7.51 1z8yC1 ALA 285 HA 0.03 0.06 0.34 -0.75 4.34 4.01 1z8yC1 ALA 285 HB3 -0.01 0.02 0.02 -0.04 1.41 1.40 1z8yC1 ALA 286 H -0.16 0.33 -0.34 -0.55 8.40 7.68 1z8yC1 ALA 286 HA 0.01 0.03 0.32 -0.75 4.34 3.94 1z8yC1 ALA 286 HB3 -0.33 0.04 0.06 -0.04 1.41 1.14 1z8yC1 PHE 287 H -0.25 0.20 -0.45 -0.55 8.34 7.29 1z8yC1 PHE 287 HA -0.04 0.05 0.20 -0.75 4.62 4.08 1z8yC1 PHE 287 HB2 -0.31 0.11 -0.05 -0.04 3.15 2.87 1z8yC1 PHE 287 HB3 -0.16 -0.04 0.02 -0.04 3.06 2.84 1z8yC1 PHE 287 HD2 -0.33 -0.02 -0.07 -0.04 7.28 6.81 1z8yC1 PHE 287 HE2 -0.45 0.08 -0.18 -0.04 7.38 6.78 1z8yC1 PHE 287 HZ 0.08 -0.02 -0.14 -0.04 7.32 7.20 1z8yC1 ILE 288 H 0.06 0.21 -1.21 -0.55 8.25 6.76 1z8yC1 ILE 288 HA 0.10 -0.14 0.33 -0.75 4.18 3.72 1z8yC1 ILE 288 HB 0.04 0.26 0.14 -0.04 1.89 2.28 1z8yC1 ILE 288 HG12 0.02 -0.04 0.00 -0.04 1.49 1.43 1z8yC1 ILE 288 HG13 0.04 -0.04 -0.04 -0.04 1.21 1.13 1z8yC1 ILE 288 HG23 0.04 0.09 -0.11 -0.04 0.93 0.91 1z8yC1 ILE 288 HD13 0.04 -0.02 0.09 -0.04 0.88 0.94 1z8yC1 ARG 289 H 0.07 -0.01 0.14 -0.55 8.46 8.10 1z8yC1 ARG 289 HA 0.06 -0.08 0.41 -0.75 4.34 3.98 1z8yC1 ARG 289 HB2 0.07 0.37 0.22 -0.04 1.90 2.52 1z8yC1 ARG 289 HB3 0.06 -0.02 0.27 -0.04 1.80 2.06 1z8yC1 ARG 289 HG2 0.03 -0.08 0.06 -0.04 1.67 1.65 1z8yC1 ARG 289 HG3 0.03 -0.01 -0.09 -0.04 1.67 1.56 1z8yC1 ARG 289 HD2 0.02 -0.06 0.02 -0.04 3.22 3.16 1z8yC1 ARG 289 HD3 0.03 0.01 0.03 -0.04 3.22 3.25 1z8yC1 THR 290 H 0.09 -0.08 -0.00 -0.55 8.28 7.74 1z8yC1 THR 290 HA 0.17 0.21 0.62 -0.75 4.39 4.63 1z8yC1 THR 290 HB -0.11 0.01 -0.01 -0.04 4.32 4.17 1z8yC1 THR 290 HG23 0.41 0.03 -0.14 -0.04 1.22 1.48