============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TYR 2 0.840 21.723 13.510 69.930 -99.200 -91.000 PHE 10 1.000 34.884 4.542 77.369 -99.200 -91.000 PHE 18 1.000 41.444 -7.408 81.825 -99.200 -91.000 TYR 19 0.840 46.574 -3.563 87.888 -99.200 -91.000 PHE 32 1.000 41.857 -19.456 87.626 -99.200 -91.000 PHE 35 1.000 49.119 -25.691 80.689 -99.200 -91.000 TRP 41 1.040 48.614 -25.791 66.088 -99.200 -91.000 TRP6 41 1.020 46.400 -25.366 66.801 -99.200 -91.000 PHE 50 1.000 52.344 -24.637 62.013 -99.200 -91.000 TYR 54 0.840 44.455 -14.962 62.724 -99.200 -91.000 TRP 66 1.040 36.409 -24.534 78.321 -99.200 -91.000 TRP6 66 1.020 36.689 -24.873 80.637 -99.200 -91.000 HIS 68 0.900 42.040 -30.526 71.418 -99.200 -91.000 TRP 89 1.040 66.611 11.893 71.759 -99.200 -91.000 TRP6 89 1.020 68.937 11.803 71.364 -99.200 -91.000 TYR 94 0.840 63.626 0.055 65.994 -99.200 -91.000 TYR 98 0.840 69.686 11.223 66.140 -99.200 -91.000 PHE 100 1.000 62.338 12.032 69.126 -99.200 -91.000 TYR 113 0.840 69.801 3.758 71.311 -99.200 -91.000 TRP 122 1.040 65.240 1.691 80.483 -99.200 -91.000 TRP6 122 1.020 64.047 0.398 78.910 -99.200 -91.000 TYR 125 0.840 63.124 13.004 79.793 -99.200 -91.000 TRP 154 1.040 55.216 21.053 61.598 -99.200 -91.000 TRP6 154 1.020 54.500 22.225 59.672 -99.200 -91.000 TYR 180 0.840 62.620 18.536 68.229 -99.200 -91.000 TRP 182 1.040 62.586 17.038 74.298 -99.200 -91.000 TRP6 182 1.020 61.787 15.056 73.282 -99.200 -91.000 TYR 184 0.840 60.957 12.895 85.055 -99.200 -91.000 PHE 186 1.000 57.014 6.580 83.327 -99.200 -91.000 TYR 201 0.840 53.652 -2.948 73.162 -99.200 -91.000 TRP 206 1.040 49.127 -1.446 86.811 -99.200 -91.000 TRP6 206 1.020 47.510 -1.506 85.089 -99.200 -91.000 TRP 217 1.040 56.987 3.141 89.920 -99.200 -91.000 TRP6 217 1.020 57.274 1.710 88.062 -99.200 -91.000 TYR 219 0.840 53.994 10.733 88.937 -99.200 -91.000 TRP 225 1.040 51.153 15.442 94.588 -99.200 -91.000 TRP6 225 1.020 49.774 15.552 96.506 -99.200 -91.000 PHE 230 1.000 49.928 9.484 93.738 -99.200 -91.000 TYR 234 0.840 43.089 7.721 83.558 -99.200 -91.000 PHE 243 1.000 46.945 -10.683 80.783 -99.200 -91.000 TYR 246 0.840 57.850 -16.133 84.461 -99.200 -91.000 TYR 251 0.840 53.279 -25.682 90.611 -99.200 -91.000 PHE 252 1.000 49.400 -27.147 84.925 -99.200 -91.000 PHE 263 1.000 52.078 -24.020 76.019 -99.200 -91.000 HIS 278 0.900 25.069 -34.890 91.886 -99.200 -91.000 TYR 290 0.840 48.200 -26.243 90.653 -99.200 -91.000 TYR 291 0.840 40.878 -24.460 90.122 -99.200 -91.000 HIS 299 0.900 31.599 -26.239 77.346 -99.200 -91.000 TYR 305 0.840 44.622 -13.701 74.014 -99.200 -91.000 PHE 326 1.000 43.898 -9.480 77.341 -99.200 -91.000 PHE 328 1.000 41.745 -3.235 78.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n8bA1 ILE 7 HA 0.08 -0.05 0.20 -0.75 4.18 3.66 1n8bA1 ILE 7 HB 0.43 -0.05 0.04 -0.04 1.89 2.27 1n8bA1 ILE 7 HG12 0.12 -0.01 0.02 -0.04 1.49 1.57 1n8bA1 ILE 7 HG13 0.07 -0.00 0.04 -0.04 1.21 1.28 1n8bA1 ILE 7 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 1n8bA1 ILE 7 HD13 0.06 0.00 0.04 -0.04 0.88 0.94 1n8bA1 TYR 8 H 0.39 0.14 0.12 -0.55 8.29 8.40 1n8bA1 TYR 8 HA -0.00 0.15 0.81 -0.75 4.56 4.77 1n8bA1 TYR 8 HB2 -0.01 -0.01 -0.02 -0.04 3.06 2.98 1n8bA1 TYR 8 HB3 -0.01 -0.03 0.03 -0.04 2.98 2.93 1n8bA1 TYR 8 HD2 -0.01 -0.08 -0.07 -0.04 7.15 6.95 1n8bA1 TYR 8 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.77 1n8bA1 ARG 9 H 0.10 0.17 0.06 -0.55 8.46 8.23 1n8bA1 ARG 9 HA 0.05 0.21 0.89 -0.75 4.34 4.74 1n8bA1 ARG 9 HB2 0.03 -0.03 0.21 -0.04 1.90 2.06 1n8bA1 ARG 9 HB3 0.03 0.02 0.06 -0.04 1.80 1.87 1n8bA1 ARG 9 HG2 0.04 -0.04 -0.33 -0.04 1.67 1.30 1n8bA1 ARG 9 HG3 0.02 -0.02 -0.03 -0.04 1.67 1.60 1n8bA1 ARG 9 HD2 0.03 0.06 -0.06 -0.04 3.22 3.21 1n8bA1 ARG 9 HD3 0.03 0.04 -0.16 -0.04 3.22 3.09 1n8bA1 ALA 10 H 0.03 0.35 0.06 -0.55 8.40 8.30 1n8bA1 ALA 10 HA 0.02 0.14 0.68 -0.75 4.34 4.43 1n8bA1 ALA 10 HB3 0.02 0.01 -0.06 -0.04 1.41 1.33 1n8bA1 ILE 11 H -0.01 0.25 0.18 -0.55 8.25 8.12 1n8bA1 ILE 11 HA -0.02 0.11 0.47 -0.75 4.18 3.99 1n8bA1 ILE 11 HB 0.01 0.06 0.10 -0.04 1.89 2.03 1n8bA1 ILE 11 HG12 0.02 0.04 -0.17 -0.04 1.49 1.34 1n8bA1 ILE 11 HG13 0.01 -0.15 -0.26 -0.04 1.21 0.77 1n8bA1 ILE 11 HG23 0.01 0.07 -0.02 -0.04 0.93 0.95 1n8bA1 ILE 11 HD13 0.02 0.01 -0.30 -0.04 0.88 0.56 1n8bA1 VAL 12 H -0.01 0.20 0.16 -0.55 8.24 8.04 1n8bA1 VAL 12 HA -0.11 0.10 0.78 -0.75 4.13 4.14 1n8bA1 VAL 12 HB 0.09 0.03 0.05 -0.04 2.12 2.25 1n8bA1 VAL 12 HG13 -0.37 0.01 -0.01 -0.04 0.97 0.55 1n8bA1 VAL 12 HG23 0.08 0.00 0.08 -0.04 0.95 1.07 1n8bA1 THR 13 H 0.05 0.09 0.16 -0.55 8.28 8.03 1n8bA1 THR 13 HA 0.06 0.26 0.73 -0.75 4.39 4.69 1n8bA1 THR 13 HB 0.06 -0.01 0.19 -0.04 4.32 4.52 1n8bA1 THR 13 HG23 0.03 0.05 -0.00 -0.04 1.22 1.25 1n8bA1 SER 14 H 0.08 0.22 0.17 -0.55 8.46 8.39 1n8bA1 SER 14 HA 0.11 0.12 0.41 -0.75 4.49 4.37 1n8bA1 SER 14 HB2 0.08 0.09 0.08 -0.04 3.95 4.17 1n8bA1 SER 14 HB3 0.07 0.06 0.15 -0.04 3.93 4.17 1n8bA1 LYS 15 H 0.12 0.07 -0.20 -0.55 8.42 7.86 1n8bA1 LYS 15 HA 0.25 0.13 0.39 -0.75 4.32 4.33 1n8bA1 LYS 15 HB2 0.11 -0.01 -0.03 -0.04 1.87 1.90 1n8bA1 LYS 15 HB3 0.12 0.04 0.05 -0.04 1.79 1.96 1n8bA1 LYS 15 HG2 0.08 -0.09 0.07 -0.04 1.46 1.47 1n8bA1 LYS 15 HG3 0.03 0.04 0.02 -0.04 1.46 1.50 1n8bA1 LYS 15 HD2 0.07 0.03 -0.02 -0.04 1.69 1.72 1n8bA1 LYS 15 HD3 0.21 -0.02 0.03 -0.04 1.68 1.85 1n8bA1 LYS 15 HE2 0.14 0.47 0.04 -0.04 2.99 3.59 1n8bA1 LYS 15 HE3 0.14 -0.19 -0.13 -0.04 2.99 2.77 1n8bA1 PHE 16 H 0.27 0.30 -0.38 -0.55 8.34 7.96 1n8bA1 PHE 16 HA 0.09 0.04 0.35 -0.75 4.62 4.35 1n8bA1 PHE 16 HB2 0.05 -0.13 0.13 -0.04 3.15 3.17 1n8bA1 PHE 16 HB3 0.06 0.13 0.04 -0.04 3.06 3.25 1n8bA1 PHE 16 HD2 0.06 0.00 -0.02 -0.04 7.28 7.28 1n8bA1 PHE 16 HE2 0.05 0.02 -0.02 -0.04 7.38 7.39 1n8bA1 PHE 16 HZ 0.05 0.02 -0.02 -0.04 7.32 7.34 1n8bA1 ARG 17 H 0.15 0.32 -0.21 -0.55 8.46 8.17 1n8bA1 ARG 17 HA -0.07 -0.02 0.49 -0.75 4.34 3.98 1n8bA1 ARG 17 HB2 0.07 0.19 0.17 -0.04 1.90 2.29 1n8bA1 ARG 17 HB3 0.07 0.04 0.03 -0.04 1.80 1.90 1n8bA1 ARG 17 HG2 0.09 -0.06 0.04 -0.04 1.67 1.71 1n8bA1 ARG 17 HG3 0.13 -0.08 0.02 -0.04 1.67 1.69 1n8bA1 ARG 17 HD2 0.10 -0.04 -0.01 -0.04 3.22 3.23 1n8bA1 ARG 17 HD3 0.09 0.00 0.06 -0.04 3.22 3.34 1n8bA1 THR 18 H 0.05 0.34 -0.06 -0.55 8.28 8.06 1n8bA1 THR 18 HA -0.13 0.26 0.49 -0.75 4.39 4.26 1n8bA1 THR 18 HB 0.08 -0.03 0.15 -0.04 4.32 4.48 1n8bA1 THR 18 HG23 -0.69 -0.04 -0.29 -0.04 1.22 0.17 1n8bA1 GLU 19 H 0.13 0.70 -0.25 -0.55 8.60 8.62 1n8bA1 GLU 19 HA 0.17 -0.05 0.32 -0.75 4.29 3.97 1n8bA1 GLU 19 HB2 0.25 -0.03 0.06 -0.04 2.09 2.33 1n8bA1 GLU 19 HB3 0.01 0.22 0.18 -0.04 1.99 2.35 1n8bA1 GLU 19 HG2 0.15 -0.04 -0.05 -0.04 2.34 2.36 1n8bA1 GLU 19 HG3 0.03 -0.01 -0.23 -0.04 2.34 2.09 1n8bA1 LYS 20 H -0.22 0.46 -0.20 -0.55 8.42 7.91 1n8bA1 LYS 20 HA -0.13 0.01 0.54 -0.75 4.32 3.99 1n8bA1 LYS 20 HB2 -0.09 0.11 0.27 -0.04 1.87 2.12 1n8bA1 LYS 20 HB3 0.18 -0.04 0.01 -0.04 1.79 1.90 1n8bA1 LYS 20 HG2 -0.26 -0.03 0.04 -0.04 1.46 1.17 1n8bA1 LYS 20 HG3 -0.76 0.13 0.07 -0.04 1.46 0.86 1n8bA1 LYS 20 HD2 0.13 0.01 0.02 -0.04 1.69 1.81 1n8bA1 LYS 20 HD3 -0.07 -0.02 0.00 -0.04 1.68 1.56 1n8bA1 LYS 20 HE2 -0.03 -0.06 0.06 -0.04 2.99 2.93 1n8bA1 LYS 20 HE3 0.05 0.00 0.02 -0.04 2.99 3.02 1n8bA1 MET 21 H -0.45 0.56 0.04 -0.55 8.47 8.08 1n8bA1 MET 21 HA -1.93 -0.01 0.34 -0.75 4.52 2.16 1n8bA1 MET 21 HB2 -0.52 0.06 -0.01 -0.04 2.15 1.64 1n8bA1 MET 21 HB3 -0.27 0.19 0.15 -0.04 2.03 2.06 1n8bA1 MET 21 HG2 0.17 -0.06 -0.38 -0.04 2.63 2.31 1n8bA1 MET 21 HG3 -0.07 -0.03 -0.27 -0.04 2.56 2.14 1n8bA1 MET 21 HE3 -0.21 -0.01 -0.04 -0.04 2.10 1.80 1n8bA1 LEU 22 H -0.12 0.71 -0.14 -0.55 8.37 8.27 1n8bA1 LEU 22 HA 0.14 -0.04 0.35 -0.75 4.35 4.05 1n8bA1 LEU 22 HB2 -0.03 0.01 0.05 -0.04 1.64 1.63 1n8bA1 LEU 22 HB3 0.03 0.12 0.06 -0.04 1.64 1.81 1n8bA1 LEU 22 HG 0.04 0.01 -0.11 -0.04 1.64 1.54 1n8bA1 LEU 22 HD13 0.14 -0.03 0.06 -0.04 0.93 1.06 1n8bA1 LEU 22 HD23 0.13 -0.01 -0.02 -0.04 0.89 0.95 1n8bA1 ASN 23 H -0.05 0.47 -0.29 -0.55 8.53 8.12 1n8bA1 ASN 23 HA -0.01 -0.04 0.38 -0.75 4.76 4.34 1n8bA1 ASN 23 HB2 0.01 0.22 0.28 -0.04 2.88 3.35 1n8bA1 ASN 23 HB3 0.04 -0.07 -0.03 -0.04 2.79 2.70 1n8bA1 ASN 23 HD21 0.04 -0.08 -0.03 -0.04 7.03 6.91 1n8bA1 ASN 23 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 1n8bA1 PHE 24 H 0.08 0.57 -0.15 -0.55 8.34 8.29 1n8bA1 PHE 24 HA 0.07 -0.00 0.36 -0.75 4.62 4.29 1n8bA1 PHE 24 HB2 0.20 0.02 0.07 -0.04 3.15 3.40 1n8bA1 PHE 24 HB3 0.04 0.09 0.16 -0.04 3.06 3.30 1n8bA1 PHE 24 HD2 0.29 0.00 -0.16 -0.04 7.28 7.37 1n8bA1 PHE 24 HE2 0.32 -0.01 -0.13 -0.04 7.38 7.51 1n8bA1 PHE 24 HZ 0.65 -0.02 -0.14 -0.04 7.32 7.77 1n8bA1 TYR 25 H 0.20 0.57 0.01 -0.55 8.29 8.51 1n8bA1 TYR 25 HA -0.21 -0.01 0.34 -0.75 4.56 3.92 1n8bA1 TYR 25 HB2 -0.66 -0.02 0.05 -0.04 3.06 2.39 1n8bA1 TYR 25 HB3 -0.82 0.06 0.11 -0.04 2.98 2.28 1n8bA1 TYR 25 HD2 -0.84 -0.01 -0.02 -0.04 7.15 6.24 1n8bA1 TYR 25 HE2 -0.61 0.01 0.06 -0.04 6.85 6.27 1n8bA1 ASN 26 H -0.18 0.64 -0.23 -0.55 8.53 8.21 1n8bA1 ASN 26 HA -0.51 0.07 0.69 -0.75 4.76 4.25 1n8bA1 ASN 26 HB2 -0.12 0.14 0.11 -0.04 2.88 2.97 1n8bA1 ASN 26 HB3 -0.15 -0.05 0.06 -0.04 2.79 2.61 1n8bA1 ASN 26 HD21 -0.15 -0.15 0.01 -0.04 7.03 6.71 1n8bA1 ASN 26 HD22 -0.28 0.06 0.08 -0.04 7.74 7.56 1n8bA1 SER 27 H -0.19 0.48 -0.18 -0.55 8.46 8.02 1n8bA1 SER 27 HA -0.12 0.05 0.49 -0.75 4.49 4.15 1n8bA1 SER 27 HB2 -0.10 -0.09 0.09 -0.04 3.95 3.81 1n8bA1 SER 27 HB3 -0.09 0.14 0.15 -0.04 3.93 4.09 1n8bA1 ILE 28 H -0.31 0.25 -0.38 -0.55 8.25 7.25 1n8bA1 ILE 28 HA -0.18 0.12 0.71 -0.75 4.18 4.08 1n8bA1 ILE 28 HB -0.34 0.05 0.13 -0.04 1.89 1.69 1n8bA1 ILE 28 HG12 -0.26 -0.07 -0.06 -0.04 1.49 1.06 1n8bA1 ILE 28 HG13 -0.36 0.16 0.01 -0.04 1.21 0.98 1n8bA1 ILE 28 HG23 -0.16 -0.01 0.02 -0.04 0.93 0.73 1n8bA1 ILE 28 HD13 -0.17 -0.02 -0.09 -0.04 0.88 0.55 1n8bA1 GLY 29 H -0.11 0.74 0.39 -0.55 8.43 8.90 1n8bA1 GLY 29 HA2 -0.11 -0.06 0.35 -0.51 4.01 3.68 1n8bA1 GLY 29 HA3 -0.12 0.10 0.65 -0.51 4.01 4.13 1n8bA1 SER 30 H -0.06 0.12 0.14 -0.55 8.46 8.12 1n8bA1 SER 30 HA -0.02 0.27 0.87 -0.75 4.49 4.86 1n8bA1 SER 30 HB2 -0.01 -0.07 0.07 -0.04 3.95 3.90 1n8bA1 SER 30 HB3 -0.01 0.05 -0.01 -0.04 3.93 3.91 1n8bA1 GLY 31 H -0.00 0.08 0.09 -0.55 8.43 8.05 1n8bA1 GLY 31 HA2 -0.01 0.00 0.36 -0.51 4.01 3.85 1n8bA1 GLY 31 HA3 -0.02 0.16 0.76 -0.51 4.01 4.40 1n8bA1 PRO 32 HA 0.00 0.20 0.61 -0.51 4.44 4.75 1n8bA1 PRO 32 HB2 0.00 0.05 0.02 -0.04 2.28 2.31 1n8bA1 PRO 32 HB3 0.00 0.01 0.11 -0.04 2.02 2.10 1n8bA1 PRO 32 HG2 -0.00 0.00 0.12 -0.04 2.03 2.11 1n8bA1 PRO 32 HG3 -0.00 0.03 0.09 -0.04 2.03 2.10 1n8bA1 PRO 32 HD2 -0.01 0.10 0.24 -0.04 3.68 3.97 1n8bA1 PRO 32 HD3 -0.00 0.10 0.17 -0.04 3.65 3.88 1n8bA1 ASP 33 H -0.01 0.07 -0.07 -0.55 8.40 7.84 1n8bA1 ASP 33 HA -0.01 0.15 0.60 -0.75 4.63 4.62 1n8bA1 ASP 33 HB2 -0.01 0.01 0.16 -0.04 2.71 2.83 1n8bA1 ASP 33 HB3 -0.01 -0.07 0.07 -0.04 2.70 2.65 1n8bA1 LYS 34 H -0.02 0.14 -0.86 -0.55 8.42 7.11 1n8bA1 LYS 34 HA -0.07 0.23 0.85 -0.75 4.32 4.58 1n8bA1 LYS 34 HB2 -0.05 0.00 -0.53 -0.04 1.87 1.25 1n8bA1 LYS 34 HB3 -0.09 0.03 -0.23 -0.04 1.79 1.46 1n8bA1 LYS 34 HG2 -0.05 -0.24 -0.38 -0.04 1.46 0.75 1n8bA1 LYS 34 HG3 -0.07 -0.02 -0.12 -0.04 1.46 1.21 1n8bA1 LYS 34 HD2 -0.12 0.18 -0.25 -0.04 1.69 1.45 1n8bA1 LYS 34 HD3 -0.08 0.03 -0.08 -0.04 1.68 1.51 1n8bA1 LYS 34 HE2 -0.09 -0.08 -0.04 -0.04 2.99 2.74 1n8bA1 LYS 34 HE3 -0.10 0.09 0.00 -0.04 2.99 2.94 1n8bA1 ASN 35 H -0.11 0.82 0.39 -0.55 8.53 9.08 1n8bA1 ASN 35 HA -0.02 0.23 1.13 -0.75 4.76 5.34 1n8bA1 ASN 35 HB2 -0.16 -0.01 -0.17 -0.04 2.88 2.50 1n8bA1 ASN 35 HB3 -0.06 -0.08 -0.14 -0.04 2.79 2.47 1n8bA1 ASN 35 HD21 -0.05 -0.02 -0.15 -0.04 7.03 6.77 1n8bA1 ASN 35 HD22 -0.16 0.00 -0.17 -0.04 7.74 7.37 1n8bA1 THR 36 H 0.04 0.16 0.19 -0.55 8.28 8.12 1n8bA1 THR 36 HA -0.04 0.19 0.97 -0.75 4.39 4.76 1n8bA1 THR 36 HB 0.22 -0.10 0.23 -0.04 4.32 4.62 1n8bA1 THR 36 HG23 0.12 0.07 0.05 -0.04 1.22 1.41 1n8bA1 ILE 37 H -0.09 0.28 0.18 -0.55 8.25 8.07 1n8bA1 ILE 37 HA 0.14 0.20 1.02 -0.75 4.18 4.78 1n8bA1 ILE 37 HB 0.03 0.03 0.08 -0.04 1.89 1.99 1n8bA1 ILE 37 HG12 0.16 0.01 -0.13 -0.04 1.49 1.49 1n8bA1 ILE 37 HG13 0.18 0.01 -0.12 -0.04 1.21 1.24 1n8bA1 ILE 37 HG23 0.23 -0.01 -0.31 -0.04 0.93 0.80 1n8bA1 ILE 37 HD13 -0.09 0.00 -0.37 -0.04 0.88 0.39 1n8bA1 PHE 38 H 0.30 0.54 0.31 -0.55 8.34 8.94 1n8bA1 PHE 38 HA 0.11 0.27 0.91 -0.75 4.62 5.15 1n8bA1 PHE 38 HB2 0.07 -0.00 -0.03 -0.04 3.15 3.15 1n8bA1 PHE 38 HB3 0.08 -0.02 -0.21 -0.04 3.06 2.87 1n8bA1 PHE 38 HD2 0.14 -0.03 -0.51 -0.04 7.28 6.84 1n8bA1 PHE 38 HE2 0.17 0.08 -0.29 -0.04 7.38 7.29 1n8bA1 PHE 38 HZ 0.25 0.09 -0.40 -0.04 7.32 7.21 1n8bA1 ILE 39 H 0.20 0.60 0.28 -0.55 8.25 8.78 1n8bA1 ILE 39 HA 0.09 0.22 0.95 -0.75 4.18 4.69 1n8bA1 ILE 39 HB 0.12 -0.07 0.11 -0.04 1.89 2.01 1n8bA1 ILE 39 HG12 0.01 0.01 -0.15 -0.04 1.49 1.33 1n8bA1 ILE 39 HG13 0.10 0.03 -0.18 -0.04 1.21 1.12 1n8bA1 ILE 39 HG23 0.07 0.02 -0.14 -0.04 0.93 0.84 1n8bA1 ILE 39 HD13 0.09 -0.01 -0.16 -0.04 0.88 0.77 1n8bA1 THR 40 H 0.06 0.72 0.35 -0.55 8.28 8.86 1n8bA1 THR 40 HA -0.03 0.26 1.20 -0.75 4.39 5.06 1n8bA1 THR 40 HB -0.30 0.04 0.01 -0.04 4.32 4.03 1n8bA1 THR 40 HG23 -0.21 -0.01 -0.26 -0.04 1.22 0.71 1n8bA1 PHE 41 H -0.49 0.59 0.41 -0.55 8.34 8.30 1n8bA1 PHE 41 HA 0.04 0.44 1.01 -0.75 4.62 5.35 1n8bA1 PHE 41 HB2 -0.64 0.06 0.08 -0.04 3.15 2.61 1n8bA1 PHE 41 HB3 -0.31 -0.01 -0.10 -0.04 3.06 2.60 1n8bA1 PHE 41 HD2 -0.39 0.04 -0.18 -0.04 7.28 6.71 1n8bA1 PHE 41 HE2 -0.86 0.00 -0.16 -0.04 7.38 6.32 1n8bA1 PHE 41 HZ -2.29 0.04 -0.15 -0.04 7.32 4.89 1n8bA1 GLY 42 H 0.22 0.58 0.36 -0.55 8.43 9.05 1n8bA1 GLY 42 HA2 -0.12 0.05 0.74 -0.51 4.01 4.16 1n8bA1 GLY 42 HA3 -0.10 0.09 0.42 -0.51 4.01 3.91 1n8bA1 ARG 43 H 0.02 1.07 0.36 -0.55 8.46 9.37 1n8bA1 ARG 43 HA 0.13 -0.06 0.50 -0.75 4.34 4.15 1n8bA1 ARG 43 HB2 -0.25 -0.00 -0.00 -0.04 1.90 1.61 1n8bA1 ARG 43 HB3 -0.24 0.01 -0.04 -0.04 1.80 1.49 1n8bA1 ARG 43 HG2 -0.65 -0.00 -0.14 -0.04 1.67 0.84 1n8bA1 ARG 43 HG3 -0.28 -0.06 -0.17 -0.04 1.67 1.13 1n8bA1 ARG 43 HD2 -0.82 -0.07 -0.06 -0.04 3.22 2.22 1n8bA1 ARG 43 HD3 -1.58 -0.04 -0.09 -0.04 3.22 1.48 1n8bA1 SER 44 H 0.02 0.03 0.16 -0.55 8.46 8.12 1n8bA1 SER 44 HA -0.02 0.33 0.49 -0.75 4.49 4.54 1n8bA1 SER 44 HB2 0.00 -0.12 0.04 -0.04 3.95 3.84 1n8bA1 SER 44 HB3 0.02 0.07 0.07 -0.04 3.93 4.05 1n8bA1 GLU 45 H -0.01 -0.07 0.04 -0.55 8.60 8.02 1n8bA1 GLU 45 HA -0.05 0.06 0.43 -0.75 4.29 3.98 1n8bA1 GLU 45 HB2 -0.02 0.10 -0.03 -0.04 2.09 2.10 1n8bA1 GLU 45 HB3 0.00 -0.05 0.08 -0.04 1.99 1.98 1n8bA1 GLU 45 HG2 -0.02 0.01 0.03 -0.04 2.34 2.32 1n8bA1 GLU 45 HG3 0.13 0.02 -0.01 -0.04 2.34 2.45 1n8bA1 PRO 46 HA -0.20 0.10 0.30 -0.51 4.44 4.14 1n8bA1 PRO 46 HB2 -0.02 -0.09 -0.20 -0.04 2.28 1.93 1n8bA1 PRO 46 HB3 -0.06 0.04 0.02 -0.04 2.02 1.97 1n8bA1 PRO 46 HG2 -0.03 -0.03 0.01 -0.04 2.03 1.94 1n8bA1 PRO 46 HG3 -0.06 0.14 0.09 -0.04 2.03 2.16 1n8bA1 PRO 46 HD2 -0.03 0.05 0.07 -0.04 3.68 3.73 1n8bA1 PRO 46 HD3 -0.05 0.11 0.23 -0.04 3.65 3.90 1n8bA1 TRP 47 H 0.06 0.13 0.17 -0.55 7.97 7.79 1n8bA1 TRP 47 HA 0.03 0.13 0.54 -0.75 4.62 4.57 1n8bA1 TRP 47 HB2 0.22 -0.08 0.12 -0.04 3.23 3.45 1n8bA1 TRP 47 HB3 0.20 -0.01 0.04 -0.04 3.23 3.42 1n8bA1 TRP 47 HD1 0.19 -0.05 0.02 -0.04 7.22 7.34 1n8bA1 TRP 47 HE1 0.04 0.72 0.09 -0.04 10.20 11.02 1n8bA1 TRP 47 HE3 0.00 -0.04 0.04 -0.04 7.59 7.55 1n8bA1 TRP 47 HZ2 -0.03 0.20 0.07 -0.04 7.44 7.64 1n8bA1 TRP 47 HZ3 -0.06 -0.07 -0.04 -0.04 7.13 6.92 1n8bA1 TRP 47 HH2 -0.05 -0.05 -0.06 -0.04 7.19 6.98 1n8bA1 SER 48 H 0.13 0.14 0.10 -0.55 8.46 8.28 1n8bA1 SER 48 HA 0.08 0.12 0.31 -0.75 4.49 4.25 1n8bA1 SER 48 HB2 0.10 -0.10 0.07 -0.04 3.95 3.97 1n8bA1 SER 48 HB3 0.16 0.29 0.07 -0.04 3.93 4.42 1n8bA1 SER 49 H 0.02 0.21 0.12 -0.55 8.46 8.26 1n8bA1 SER 49 HA -0.03 0.10 0.38 -0.75 4.49 4.18 1n8bA1 SER 49 HB2 -0.00 0.04 -0.04 -0.04 3.95 3.90 1n8bA1 SER 49 HB3 -0.01 0.05 0.12 -0.04 3.93 4.04 1n8bA1 ASN 50 H -0.02 0.05 -0.44 -0.55 8.53 7.58 1n8bA1 ASN 50 HA -0.06 0.16 0.67 -0.75 4.76 4.77 1n8bA1 ASN 50 HB2 0.06 0.05 0.11 -0.04 2.88 3.06 1n8bA1 ASN 50 HB3 0.03 -0.02 0.02 -0.04 2.79 2.78 1n8bA1 ASN 50 HD21 0.27 0.04 -0.09 -0.04 7.03 7.20 1n8bA1 ASN 50 HD22 0.22 0.03 -0.07 -0.04 7.74 7.88 1n8bA1 GLU 51 H -0.35 0.65 -0.19 -0.55 8.60 8.17 1n8bA1 GLU 51 HA -3.15 0.08 0.28 -0.75 4.29 0.74 1n8bA1 GLU 51 HB2 -0.48 0.07 0.14 -0.04 2.09 1.78 1n8bA1 GLU 51 HB3 -0.46 -0.17 0.20 -0.04 1.99 1.52 1n8bA1 GLU 51 HG2 -0.18 0.14 0.11 -0.04 2.34 2.36 1n8bA1 GLU 51 HG3 -0.19 0.06 -0.09 -0.04 2.34 2.08 1n8bA1 ASN 52 H -0.22 0.09 -0.36 -0.55 8.53 7.50 1n8bA1 ASN 52 HA -0.09 0.18 0.57 -0.75 4.76 4.67 1n8bA1 ASN 52 HB2 -0.07 -0.01 0.01 -0.04 2.88 2.77 1n8bA1 ASN 52 HB3 -0.04 -0.02 0.11 -0.04 2.79 2.80 1n8bA1 ASN 52 HD21 -0.05 0.02 -0.04 -0.04 7.03 6.92 1n8bA1 ASN 52 HD22 -0.05 0.07 -0.01 -0.04 7.74 7.71 1n8bA1 GLU 53 H -0.11 0.53 -0.28 -0.55 8.60 8.20 1n8bA1 GLU 53 HA 0.01 -0.03 0.56 -0.75 4.29 4.08 1n8bA1 GLU 53 HB2 0.06 0.17 0.15 -0.04 2.09 2.42 1n8bA1 GLU 53 HB3 0.05 0.02 0.03 -0.04 1.99 2.04 1n8bA1 GLU 53 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 1n8bA1 GLU 53 HG3 -0.02 -0.07 0.04 -0.04 2.34 2.25 1n8bA1 VAL 54 H 0.03 0.04 0.20 -0.55 8.24 7.95 1n8bA1 VAL 54 HA 0.05 0.08 0.41 -0.75 4.13 3.92 1n8bA1 VAL 54 HB 0.02 0.02 0.16 -0.04 2.12 2.29 1n8bA1 VAL 54 HG13 0.02 -0.01 0.05 -0.04 0.97 0.99 1n8bA1 VAL 54 HG23 0.02 0.00 -0.04 -0.04 0.95 0.90 1n8bA1 GLY 55 H 0.05 0.14 0.19 -0.55 8.43 8.26 1n8bA1 GLY 55 HA2 0.01 -0.01 0.33 -0.51 4.01 3.83 1n8bA1 GLY 55 HA3 0.02 0.04 0.47 -0.51 4.01 4.04 1n8bA1 PHE 56 H 0.18 0.34 -0.31 -0.55 8.34 8.00 1n8bA1 PHE 56 HA -0.03 -0.02 0.50 -0.75 4.62 4.31 1n8bA1 PHE 56 HB2 -0.00 -0.00 0.02 -0.04 3.15 3.12 1n8bA1 PHE 56 HB3 -0.00 0.14 0.12 -0.04 3.06 3.27 1n8bA1 PHE 56 HD2 -0.00 -0.00 -0.17 -0.04 7.28 7.06 1n8bA1 PHE 56 HE2 0.03 -0.05 -0.20 -0.04 7.38 7.12 1n8bA1 PHE 56 HZ 0.02 -0.09 -0.13 -0.04 7.32 7.08 1n8bA1 ALA 57 H -0.66 0.16 0.20 -0.55 8.40 7.55 1n8bA1 ALA 57 HA -0.47 0.23 0.93 -0.75 4.34 4.27 1n8bA1 ALA 57 HB3 -0.32 -0.01 0.04 -0.04 1.41 1.08 1n8bA1 PRO 58 HA -0.80 0.04 0.54 -0.51 4.44 3.71 1n8bA1 PRO 58 HB2 -2.17 0.09 0.02 -0.04 2.28 0.17 1n8bA1 PRO 58 HB3 -1.72 -0.04 -0.05 -0.04 2.02 0.17 1n8bA1 PRO 58 HG2 -0.61 0.09 -0.32 -0.04 2.03 1.14 1n8bA1 PRO 58 HG3 -0.36 0.01 -0.51 -0.04 2.03 1.13 1n8bA1 PRO 58 HD2 -0.38 0.11 0.16 -0.04 3.68 3.52 1n8bA1 PRO 58 HD3 -0.26 0.15 -0.06 -0.04 3.65 3.44 1n8bA1 PRO 59 HA -0.25 0.07 0.62 -0.51 4.44 4.37 1n8bA1 PRO 59 HB2 -0.13 0.09 -0.01 -0.04 2.28 2.20 1n8bA1 PRO 59 HB3 -0.15 -0.03 0.06 -0.04 2.02 1.86 1n8bA1 PRO 59 HG2 -0.38 0.04 0.01 -0.04 2.03 1.66 1n8bA1 PRO 59 HG3 -0.13 -0.00 0.04 -0.04 2.03 1.90 1n8bA1 PRO 59 HD2 -1.21 0.08 0.17 -0.04 3.68 2.68 1n8bA1 PRO 59 HD3 -0.35 0.09 0.11 -0.04 3.65 3.46 1n8bA1 TYR 60 H 0.03 0.03 0.14 -0.55 8.29 7.94 1n8bA1 TYR 60 HA -0.17 0.09 0.41 -0.75 4.56 4.14 1n8bA1 TYR 60 HB2 -0.11 -0.10 0.14 -0.04 3.06 2.95 1n8bA1 TYR 60 HB3 -0.09 0.14 0.01 -0.04 2.98 3.00 1n8bA1 TYR 60 HD2 -0.10 0.00 0.08 -0.04 7.15 7.09 1n8bA1 TYR 60 HE2 -0.07 -0.01 0.04 -0.04 6.85 6.76 1n8bA1 PRO 61 HA 0.01 0.08 0.46 -0.51 4.44 4.49 1n8bA1 PRO 61 HB2 0.00 -0.02 -0.12 -0.04 2.28 2.09 1n8bA1 PRO 61 HB3 0.01 0.06 -0.03 -0.04 2.02 2.02 1n8bA1 PRO 61 HG2 -0.01 -0.00 -0.05 -0.04 2.03 1.92 1n8bA1 PRO 61 HG3 -0.09 0.06 -0.29 -0.04 2.03 1.66 1n8bA1 PRO 61 HD2 -0.03 0.07 0.23 -0.04 3.68 3.92 1n8bA1 PRO 61 HD3 -0.14 0.16 0.14 -0.04 3.65 3.78 1n8bA1 THR 62 H 0.04 0.13 0.11 -0.55 8.28 8.01 1n8bA1 THR 62 HA 0.01 0.22 0.87 -0.75 4.39 4.74 1n8bA1 THR 62 HB 0.03 -0.14 0.11 -0.04 4.32 4.28 1n8bA1 THR 62 HG23 0.01 0.01 -0.12 -0.04 1.22 1.07 1n8bA1 ASP 63 H -0.00 0.25 0.05 -0.55 8.40 8.14 1n8bA1 ASP 63 HA 0.02 0.10 0.37 -0.75 4.63 4.37 1n8bA1 ASP 63 HB2 -0.01 0.06 0.09 -0.04 2.71 2.81 1n8bA1 ASP 63 HB3 -0.01 -0.02 0.20 -0.04 2.70 2.83 1n8bA1 SER 64 H 0.04 0.68 0.24 -0.55 8.46 8.87 1n8bA1 SER 64 HA 0.02 0.24 0.74 -0.75 4.49 4.74 1n8bA1 SER 64 HB2 0.02 -0.00 0.11 -0.04 3.95 4.03 1n8bA1 SER 64 HB3 0.01 0.12 -0.27 -0.04 3.93 3.75 1n8bA1 VAL 65 H 0.02 0.24 0.16 -0.55 8.24 8.11 1n8bA1 VAL 65 HA 0.05 0.13 0.37 -0.75 4.13 3.93 1n8bA1 VAL 65 HB -0.00 -0.03 0.11 -0.04 2.12 2.16 1n8bA1 VAL 65 HG13 -0.05 0.02 -0.03 -0.04 0.97 0.88 1n8bA1 VAL 65 HG23 -0.00 0.03 0.09 -0.04 0.95 1.03 1n8bA1 LEU 66 H 0.03 0.07 -0.23 -0.55 8.37 7.70 1n8bA1 LEU 66 HA 0.06 0.08 0.39 -0.75 4.35 4.13 1n8bA1 LEU 66 HB2 0.04 -0.04 0.03 -0.04 1.64 1.62 1n8bA1 LEU 66 HB3 0.05 0.08 -0.03 -0.04 1.64 1.70 1n8bA1 LEU 66 HG 0.02 -0.07 0.03 -0.04 1.64 1.59 1n8bA1 LEU 66 HD13 0.02 0.02 -0.00 -0.04 0.93 0.92 1n8bA1 LEU 66 HD23 0.03 0.02 0.01 -0.04 0.89 0.90 1n8bA1 GLY 67 H 0.06 0.04 -0.28 -0.55 8.43 7.70 1n8bA1 GLY 67 HA2 0.08 -0.02 0.43 -0.51 4.01 3.99 1n8bA1 GLY 67 HA3 0.07 0.38 0.48 -0.51 4.01 4.42 1n8bA1 VAL 68 H 0.12 0.38 -0.09 -0.55 8.24 8.10 1n8bA1 VAL 68 HA 0.22 0.05 0.45 -0.75 4.13 4.09 1n8bA1 VAL 68 HB 0.19 0.06 0.14 -0.04 2.12 2.47 1n8bA1 VAL 68 HG13 0.46 0.00 -0.13 -0.04 0.97 1.26 1n8bA1 VAL 68 HG23 0.15 0.02 -0.02 -0.04 0.95 1.05 1n8bA1 THR 69 H 0.18 0.74 0.03 -0.55 8.28 8.67 1n8bA1 THR 69 HA 0.36 0.01 0.42 -0.75 4.39 4.42 1n8bA1 THR 69 HB 0.13 0.04 0.15 -0.04 4.32 4.60 1n8bA1 THR 69 HG23 0.19 -0.01 -0.04 -0.04 1.22 1.32 1n8bA1 ASP 70 H 0.16 0.70 -0.14 -0.55 8.40 8.57 1n8bA1 ASP 70 HA 0.19 -0.01 0.39 -0.75 4.63 4.45 1n8bA1 ASP 70 HB2 0.11 -0.02 0.09 -0.04 2.71 2.85 1n8bA1 ASP 70 HB3 0.12 0.13 0.17 -0.04 2.70 3.08 1n8bA1 MET 71 H 0.16 0.62 -0.09 -0.55 8.47 8.61 1n8bA1 MET 71 HA 0.06 -0.01 0.27 -0.75 4.52 4.10 1n8bA1 MET 71 HB2 0.08 0.09 0.11 -0.04 2.15 2.39 1n8bA1 MET 71 HB3 0.12 0.09 0.13 -0.04 2.03 2.34 1n8bA1 MET 71 HG2 -0.04 -0.04 -0.12 -0.04 2.63 2.39 1n8bA1 MET 71 HG3 -0.16 -0.02 -0.28 -0.04 2.56 2.06 1n8bA1 MET 71 HE3 0.04 -0.01 -0.01 -0.04 2.10 2.07 1n8bA1 TRP 72 H 0.37 0.66 -0.23 -0.55 7.97 8.22 1n8bA1 TRP 72 HA -0.04 0.00 0.46 -0.75 4.62 4.28 1n8bA1 TRP 72 HB2 -0.08 0.13 0.19 -0.04 3.23 3.43 1n8bA1 TRP 72 HB3 -0.16 -0.04 -0.02 -0.04 3.23 2.97 1n8bA1 TRP 72 HD1 0.02 0.31 -0.03 -0.04 7.22 7.49 1n8bA1 TRP 72 HE1 0.01 0.04 -0.12 -0.04 10.20 10.09 1n8bA1 TRP 72 HE3 -0.15 0.05 -0.03 -0.04 7.59 7.42 1n8bA1 TRP 72 HZ2 -0.05 0.29 -0.08 -0.04 7.44 7.56 1n8bA1 TRP 72 HZ3 -0.14 0.18 -0.22 -0.04 7.13 6.91 1n8bA1 TRP 72 HH2 -0.14 0.06 -0.17 -0.04 7.19 6.90 1n8bA1 THR 73 H 0.24 0.71 -0.01 -0.55 8.28 8.67 1n8bA1 THR 73 HA 0.06 -0.05 0.37 -0.75 4.39 4.01 1n8bA1 THR 73 HB 0.27 0.19 0.23 -0.04 4.32 4.97 1n8bA1 THR 73 HG23 -0.15 -0.04 -0.08 -0.04 1.22 0.91 1n8bA1 HIS 74 H 0.19 0.37 -0.62 -0.55 8.41 7.80 1n8bA1 HIS 74 HA -0.04 0.19 1.02 -0.75 4.63 5.05 1n8bA1 HIS 74 HB2 -0.04 0.15 0.02 -0.04 3.26 3.34 1n8bA1 HIS 74 HB3 -0.09 -0.28 0.25 -0.04 3.20 3.04 1n8bA1 HIS 74 HD2 -0.11 -0.20 0.09 -0.04 6.97 6.70 1n8bA1 HIS 74 HE1 0.01 -0.04 -0.05 -0.04 7.75 7.63 1n8bA1 MET 75 H -0.04 0.54 -0.09 -0.55 8.47 8.33 1n8bA1 MET 75 HA -0.23 -0.04 0.40 -0.75 4.52 3.91 1n8bA1 MET 75 HB2 -0.30 0.06 0.21 -0.04 2.15 2.07 1n8bA1 MET 75 HB3 -0.20 -0.04 0.11 -0.04 2.03 1.85 1n8bA1 MET 75 HG2 -0.39 -0.05 -0.17 -0.04 2.63 1.99 1n8bA1 MET 75 HG3 -0.39 -0.02 -0.05 -0.04 2.56 2.05 1n8bA1 MET 75 HE3 -1.01 0.00 -0.22 -0.04 2.10 0.84 1n8bA1 MET 76 H -0.54 0.65 0.69 -0.55 8.47 8.73 1n8bA1 MET 76 HA -0.20 0.12 0.97 -0.75 4.52 4.65 1n8bA1 MET 76 HB2 -0.61 0.13 0.20 -0.04 2.15 1.83 1n8bA1 MET 76 HB3 -0.23 -0.07 0.09 -0.04 2.03 1.78 1n8bA1 MET 76 HG2 -0.04 -0.06 0.07 -0.04 2.63 2.56 1n8bA1 MET 76 HG3 -0.10 0.03 -0.02 -0.04 2.56 2.43 1n8bA1 MET 76 HE3 0.10 -0.03 0.07 -0.04 2.10 2.20 1n8bA1 GLY 77 H -1.28 0.40 0.41 -0.55 8.43 7.42 1n8bA1 GLY 77 HA2 -0.09 0.10 0.64 -0.51 4.01 4.16 1n8bA1 GLY 77 HA3 -0.89 0.04 0.42 -0.51 4.01 3.07 1n8bA1 THR 78 H 0.37 0.62 0.34 -0.55 8.28 9.07 1n8bA1 THR 78 HA 0.15 0.32 1.09 -0.75 4.39 5.19 1n8bA1 THR 78 HB 0.19 0.03 -0.14 -0.04 4.32 4.35 1n8bA1 THR 78 HG23 -0.19 -0.02 -0.34 -0.04 1.22 0.62 1n8bA1 VAL 79 H 0.31 0.66 0.33 -0.55 8.24 8.99 1n8bA1 VAL 79 HA 0.37 0.16 1.10 -0.75 4.13 5.00 1n8bA1 VAL 79 HB 0.17 -0.03 0.12 -0.04 2.12 2.34 1n8bA1 VAL 79 HG13 0.08 0.08 -0.02 -0.04 0.97 1.07 1n8bA1 VAL 79 HG23 0.30 -0.02 -0.09 -0.04 0.95 1.09 1n8bA1 LYS 80 H 0.13 0.52 0.08 -0.55 8.42 8.60 1n8bA1 LYS 80 HA -1.17 0.08 0.46 -0.75 4.32 2.94 1n8bA1 LYS 80 HB2 -0.29 0.15 0.08 -0.04 1.87 1.76 1n8bA1 LYS 80 HB3 -0.14 -0.10 0.15 -0.04 1.79 1.65 1n8bA1 LYS 80 HG2 -0.28 -0.01 -0.22 -0.04 1.46 0.91 1n8bA1 LYS 80 HG3 -0.72 -0.01 -0.00 -0.04 1.46 0.69 1n8bA1 LYS 80 HD2 -0.02 0.31 -0.17 -0.04 1.69 1.77 1n8bA1 LYS 80 HD3 -0.08 -0.18 -0.14 -0.04 1.68 1.24 1n8bA1 LYS 80 HE2 -0.10 -0.07 -0.07 -0.04 2.99 2.70 1n8bA1 LYS 80 HE3 -0.10 0.00 0.02 -0.04 2.99 2.87 1n8bA1 VAL 81 H -0.33 0.71 0.39 -0.55 8.24 8.47 1n8bA1 VAL 81 HA -0.02 0.08 0.83 -0.75 4.13 4.27 1n8bA1 VAL 81 HB 0.01 0.02 0.11 -0.04 2.12 2.22 1n8bA1 VAL 81 HG13 0.09 -0.02 -0.28 -0.04 0.97 0.72 1n8bA1 VAL 81 HG23 0.15 -0.00 -0.23 -0.04 0.95 0.82 1n8bA1 LEU 82 H -0.03 0.17 0.15 -0.55 8.37 8.11 1n8bA1 LEU 82 HA -0.09 0.25 0.80 -0.75 4.35 4.56 1n8bA1 LEU 82 HB2 -0.02 -0.01 0.06 -0.04 1.64 1.63 1n8bA1 LEU 82 HB3 -0.04 -0.05 0.07 -0.04 1.64 1.58 1n8bA1 LEU 82 HG -0.06 0.03 -0.25 -0.04 1.64 1.31 1n8bA1 LEU 82 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1n8bA1 LEU 82 HD23 -0.07 0.02 -0.04 -0.04 0.89 0.77 1n8bA1 PRO 83 HA -0.04 0.10 0.45 -0.51 4.44 4.44 1n8bA1 PRO 83 HB2 -0.12 -0.06 0.12 -0.04 2.28 2.18 1n8bA1 PRO 83 HB3 -0.48 0.09 0.13 -0.04 2.02 1.73 1n8bA1 PRO 83 HG2 -0.24 0.06 0.10 -0.04 2.03 1.91 1n8bA1 PRO 83 HG3 -0.33 0.17 0.10 -0.04 2.03 1.94 1n8bA1 PRO 83 HD2 -0.10 0.04 0.22 -0.04 3.68 3.79 1n8bA1 PRO 83 HD3 -0.14 0.23 0.23 -0.04 3.65 3.94 1n8bA1 SER 84 H -0.00 0.08 -0.20 -0.55 8.46 7.79 1n8bA1 SER 84 HA 0.10 0.06 0.29 -0.75 4.49 4.19 1n8bA1 SER 84 HB2 0.05 0.02 0.13 -0.04 3.95 4.11 1n8bA1 SER 84 HB3 0.03 -0.05 0.09 -0.04 3.93 3.97 1n8bA1 MET 85 H 0.01 0.48 -0.83 -0.55 8.47 7.58 1n8bA1 MET 85 HA 0.02 0.18 0.93 -0.75 4.52 4.89 1n8bA1 MET 85 HB2 -0.03 0.14 0.12 -0.04 2.15 2.33 1n8bA1 MET 85 HB3 -0.02 -0.04 0.11 -0.04 2.03 2.04 1n8bA1 MET 85 HG2 0.05 0.11 0.10 -0.04 2.63 2.84 1n8bA1 MET 85 HG3 0.02 -0.16 -0.07 -0.04 2.56 2.31 1n8bA1 MET 85 HE3 0.00 0.03 0.13 -0.04 2.10 2.23 1n8bA1 LEU 86 H 0.04 0.55 0.17 -0.55 8.37 8.59 1n8bA1 LEU 86 HA -0.28 0.20 0.77 -0.75 4.35 4.28 1n8bA1 LEU 86 HB2 0.24 0.03 0.14 -0.04 1.64 2.01 1n8bA1 LEU 86 HB3 0.11 -0.07 -0.08 -0.04 1.64 1.56 1n8bA1 LEU 86 HG -0.11 0.01 -0.09 -0.04 1.64 1.41 1n8bA1 LEU 86 HD13 0.16 -0.01 -0.12 -0.04 0.93 0.93 1n8bA1 LEU 86 HD23 -1.26 -0.01 -0.27 -0.04 0.89 -0.69 1n8bA1 ASP 87 H -0.10 0.41 0.27 -0.55 8.40 8.44 1n8bA1 ASP 87 HA -0.20 0.14 0.96 -0.75 4.63 4.78 1n8bA1 ASP 87 HB2 -0.14 0.02 -0.01 -0.04 2.71 2.54 1n8bA1 ASP 87 HB3 -0.24 -0.03 -0.11 -0.04 2.70 2.28 1n8bA1 ALA 88 H -1.57 0.15 0.12 -0.55 8.40 6.55 1n8bA1 ALA 88 HA -0.57 0.22 0.64 -0.75 4.34 3.88 1n8bA1 ALA 88 HB3 -1.35 0.03 0.07 -0.04 1.41 0.12 1n8bA1 VAL 89 H -0.27 0.64 0.33 -0.55 8.24 8.38 1n8bA1 VAL 89 HA -0.16 0.25 0.93 -0.75 4.13 4.39 1n8bA1 VAL 89 HB -0.17 -0.01 -0.19 -0.04 2.12 1.71 1n8bA1 VAL 89 HG13 -0.14 0.00 -0.47 -0.04 0.97 0.32 1n8bA1 VAL 89 HG23 -0.40 -0.00 -0.22 -0.04 0.95 0.28 1n8bA1 ILE 90 H 0.07 0.49 0.20 -0.55 8.25 8.46 1n8bA1 ILE 90 HA 0.09 0.12 0.94 -0.75 4.18 4.57 1n8bA1 ILE 90 HB 0.09 0.10 0.08 -0.04 1.89 2.13 1n8bA1 ILE 90 HG12 0.09 0.02 -0.03 -0.04 1.49 1.53 1n8bA1 ILE 90 HG13 0.14 0.18 -0.26 -0.04 1.21 1.22 1n8bA1 ILE 90 HG23 -0.03 -0.03 -0.23 -0.04 0.93 0.60 1n8bA1 ILE 90 HD13 0.11 -0.02 -0.11 -0.04 0.88 0.82 1n8bA1 PRO 91 HA 0.01 0.19 0.51 -0.51 4.44 4.64 1n8bA1 PRO 91 HB2 0.08 0.01 0.04 -0.04 2.28 2.37 1n8bA1 PRO 91 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1n8bA1 PRO 91 HG2 0.09 0.02 0.10 -0.04 2.03 2.21 1n8bA1 PRO 91 HG3 0.17 0.01 0.11 -0.04 2.03 2.28 1n8bA1 PRO 91 HD2 0.11 0.15 0.21 -0.04 3.68 4.11 1n8bA1 PRO 91 HD3 0.15 0.08 0.27 -0.04 3.65 4.11 1n8bA1 ARG 92 H -0.03 0.48 0.08 -0.55 8.46 8.43 1n8bA1 ARG 92 HA 0.14 0.17 0.82 -0.75 4.34 4.72 1n8bA1 ARG 92 HB2 0.20 -0.10 -0.41 -0.04 1.90 1.55 1n8bA1 ARG 92 HB3 0.09 -0.12 -0.30 -0.04 1.80 1.44 1n8bA1 ARG 92 HG2 0.13 -0.04 -0.45 -0.04 1.67 1.27 1n8bA1 ARG 92 HG3 0.18 -0.07 -0.24 -0.04 1.67 1.50 1n8bA1 ARG 92 HD2 0.39 -0.04 -0.25 -0.04 3.22 3.28 1n8bA1 ARG 92 HD3 0.20 0.26 -0.18 -0.04 3.22 3.45 1n8bA1 ARG 93 H 0.13 0.29 0.05 -0.55 8.46 8.38 1n8bA1 ARG 93 HA 0.13 0.12 0.81 -0.75 4.34 4.64 1n8bA1 ARG 93 HB2 0.12 0.00 -0.15 -0.04 1.90 1.83 1n8bA1 ARG 93 HB3 0.15 0.24 0.13 -0.04 1.80 2.28 1n8bA1 ARG 93 HG2 0.27 -0.05 -0.15 -0.04 1.67 1.70 1n8bA1 ARG 93 HG3 0.26 -0.05 -0.35 -0.04 1.67 1.50 1n8bA1 ARG 93 HD2 0.15 0.05 -0.09 -0.04 3.22 3.28 1n8bA1 ARG 93 HD3 0.14 -0.04 -0.08 -0.04 3.22 3.20 1n8bA1 ASP 94 H 0.12 0.20 0.06 -0.55 8.40 8.23 1n8bA1 ASP 94 HA 0.12 0.09 0.81 -0.75 4.63 4.89 1n8bA1 ASP 94 HB2 0.09 -0.03 0.09 -0.04 2.71 2.82 1n8bA1 ASP 94 HB3 0.31 0.06 -0.14 -0.04 2.70 2.89 1n8bA1 TRP 95 H 0.28 0.66 0.38 -0.55 7.97 8.74 1n8bA1 TRP 95 HA 0.30 0.07 0.42 -0.75 4.62 4.66 1n8bA1 TRP 95 HB2 -0.15 -0.03 0.09 -0.04 3.23 3.10 1n8bA1 TRP 95 HB3 -0.02 -0.04 0.21 -0.04 3.23 3.34 1n8bA1 TRP 95 HD1 -0.40 -0.05 -0.03 -0.04 7.22 6.70 1n8bA1 TRP 95 HE1 0.27 -0.02 -0.15 -0.04 10.20 10.26 1n8bA1 TRP 95 HE3 0.11 0.07 -0.18 -0.04 7.59 7.55 1n8bA1 TRP 95 HZ2 0.17 0.13 -0.53 -0.04 7.44 7.17 1n8bA1 TRP 95 HZ3 0.17 0.04 0.07 -0.04 7.13 7.37 1n8bA1 TRP 95 HH2 0.15 0.02 0.02 -0.04 7.19 7.35 1n8bA1 GLY 96 H -0.95 0.58 0.31 -0.55 8.43 7.82 1n8bA1 GLY 96 HA2 -1.27 0.01 0.36 -0.51 4.01 2.60 1n8bA1 GLY 96 HA3 -0.25 0.18 0.46 -0.51 4.01 3.89 1n8bA1 ASP 97 H -0.44 0.47 -0.50 -0.55 8.40 7.37 1n8bA1 ASP 97 HA -1.78 -0.03 0.36 -0.75 4.63 2.43 1n8bA1 ASP 97 HB2 -0.43 0.04 0.03 -0.04 2.71 2.31 1n8bA1 ASP 97 HB3 -0.34 0.07 0.18 -0.04 2.70 2.58 1n8bA1 THR 98 H -0.53 0.48 0.47 -0.55 8.28 8.15 1n8bA1 THR 98 HA -0.31 0.15 0.36 -0.75 4.39 3.83 1n8bA1 THR 98 HB -0.11 -0.04 0.24 -0.04 4.32 4.37 1n8bA1 THR 98 HG23 -0.12 0.05 0.09 -0.04 1.22 1.19 1n8bA1 ARG 99 H -0.41 0.23 -1.13 -0.55 8.46 6.59 1n8bA1 ARG 99 HA -0.14 0.13 0.79 -0.75 4.34 4.37 1n8bA1 ARG 99 HB2 -0.53 0.02 -0.03 -0.04 1.90 1.32 1n8bA1 ARG 99 HB3 -0.25 -0.02 0.15 -0.04 1.80 1.64 1n8bA1 ARG 99 HG2 -0.12 0.02 -0.04 -0.04 1.67 1.48 1n8bA1 ARG 99 HG3 -0.21 -0.08 -0.20 -0.04 1.67 1.13 1n8bA1 ARG 99 HD2 -0.12 0.00 -0.00 -0.04 3.22 3.06 1n8bA1 ARG 99 HD3 -0.06 -0.04 -0.03 -0.04 3.22 3.05 1n8bA1 TYR 100 H -0.13 0.38 0.04 -0.55 8.29 8.03 1n8bA1 TYR 100 HA -0.09 0.07 0.65 -0.75 4.56 4.43 1n8bA1 TYR 100 HB2 -0.16 0.13 0.03 -0.04 3.06 3.01 1n8bA1 TYR 100 HB3 -0.10 0.00 0.08 -0.04 2.98 2.92 1n8bA1 TYR 100 HD2 -0.07 0.12 0.18 -0.04 7.15 7.33 1n8bA1 TYR 100 HE2 -0.03 0.01 0.02 -0.04 6.85 6.80 1n8bA1 PRO 101 HA -0.07 0.05 0.35 -0.51 4.44 4.26 1n8bA1 PRO 101 HB2 -0.07 0.08 0.02 -0.04 2.28 2.27 1n8bA1 PRO 101 HB3 -0.06 -0.04 0.14 -0.04 2.02 2.02 1n8bA1 PRO 101 HG2 -0.08 0.04 0.05 -0.04 2.03 2.00 1n8bA1 PRO 101 HG3 -0.05 0.02 0.04 -0.04 2.03 2.00 1n8bA1 PRO 101 HD2 -0.09 0.14 0.11 -0.04 3.68 3.80 1n8bA1 PRO 101 HD3 -0.03 0.12 0.18 -0.04 3.65 3.88 1n8bA1 ASP 102 H -0.10 0.06 0.09 -0.55 8.40 7.90 1n8bA1 ASP 102 HA -0.19 -0.07 0.38 -0.75 4.63 3.98 1n8bA1 ASP 102 HB2 -0.15 0.02 0.11 -0.04 2.71 2.64 1n8bA1 ASP 102 HB3 -0.24 0.34 0.23 -0.04 2.70 3.00 1n8bA1 PRO 103 HA -0.50 0.19 0.59 -0.51 4.44 4.21 1n8bA1 PRO 103 HB2 -1.11 -0.09 -0.23 -0.04 2.28 0.81 1n8bA1 PRO 103 HB3 -0.48 0.24 -0.32 -0.04 2.02 1.41 1n8bA1 PRO 103 HG2 -0.67 -0.06 -0.03 -0.04 2.03 1.23 1n8bA1 PRO 103 HG3 -0.33 0.04 -0.02 -0.04 2.03 1.68 1n8bA1 PRO 103 HD2 -0.21 -0.08 0.05 -0.04 3.68 3.40 1n8bA1 PRO 103 HD3 -0.22 0.28 -0.50 -0.04 3.65 3.17 1n8bA1 TYR 104 H -0.45 0.01 -0.07 -0.55 8.29 7.23 1n8bA1 TYR 104 HA -0.58 0.25 0.86 -0.75 4.56 4.34 1n8bA1 TYR 104 HB2 -0.21 -0.04 -0.01 -0.04 3.06 2.76 1n8bA1 TYR 104 HB3 -0.17 0.02 0.08 -0.04 2.98 2.88 1n8bA1 TYR 104 HD2 -0.46 0.04 -0.01 -0.04 7.15 6.67 1n8bA1 TYR 104 HE2 -0.45 0.01 0.01 -0.04 6.85 6.38 1n8bA1 THR 105 H -0.48 -0.01 -0.19 -0.55 8.28 7.05 1n8bA1 THR 105 HA -0.06 0.17 0.91 -0.75 4.39 4.66 1n8bA1 THR 105 HB -0.16 -0.14 0.11 -0.04 4.32 4.09 1n8bA1 THR 105 HG23 -0.01 0.04 -0.18 -0.04 1.22 1.03 1n8bA1 PHE 106 H 0.29 0.17 0.09 -0.55 8.34 8.34 1n8bA1 PHE 106 HA 0.12 0.21 0.83 -0.75 4.62 5.03 1n8bA1 PHE 106 HB2 0.27 0.00 -0.05 -0.04 3.15 3.33 1n8bA1 PHE 106 HB3 0.20 -0.03 0.08 -0.04 3.06 3.26 1n8bA1 PHE 106 HD2 0.27 0.01 -0.15 -0.04 7.28 7.36 1n8bA1 PHE 106 HE2 0.16 0.04 -0.19 -0.04 7.38 7.35 1n8bA1 PHE 106 HZ -0.43 -0.03 -0.06 -0.04 7.32 6.76 1n8bA1 ARG 107 H 0.29 0.16 0.13 -0.55 8.46 8.48 1n8bA1 ARG 107 HA 0.13 0.26 0.91 -0.75 4.34 4.89 1n8bA1 ARG 107 HB2 0.12 0.00 -0.02 -0.04 1.90 1.95 1n8bA1 ARG 107 HB3 0.10 -0.05 0.14 -0.04 1.80 1.95 1n8bA1 ARG 107 HG2 0.07 0.20 -0.10 -0.04 1.67 1.80 1n8bA1 ARG 107 HG3 0.09 -0.08 -0.40 -0.04 1.67 1.23 1n8bA1 ARG 107 HD2 0.07 0.00 -0.08 -0.04 3.22 3.17 1n8bA1 ARG 107 HD3 0.06 -0.03 -0.13 -0.04 3.22 3.07 1n8bA1 ILE 108 H 0.08 0.00 0.13 -0.55 8.25 7.91 1n8bA1 ILE 108 HA -0.01 0.07 0.25 -0.75 4.18 3.75 1n8bA1 ILE 108 HB 0.05 -0.01 0.10 -0.04 1.89 1.98 1n8bA1 ILE 108 HG12 0.01 0.00 0.05 -0.04 1.49 1.51 1n8bA1 ILE 108 HG13 -0.01 -0.02 -0.05 -0.04 1.21 1.09 1n8bA1 ILE 108 HG23 0.01 0.05 -0.00 -0.04 0.93 0.94 1n8bA1 ILE 108 HD13 0.11 -0.01 0.14 -0.04 0.88 1.09 1n8bA1 ASN 109 H 0.02 0.82 0.35 -0.55 8.53 9.17 1n8bA1 ASN 109 HA 0.06 0.05 0.36 -0.75 4.76 4.48 1n8bA1 ASN 109 HB2 0.06 0.18 -0.14 -0.04 2.88 2.94 1n8bA1 ASN 109 HB3 0.07 -0.01 0.14 -0.04 2.79 2.94 1n8bA1 ASN 109 HD21 0.04 -0.06 0.01 -0.04 7.03 6.98 1n8bA1 ASN 109 HD22 0.06 0.05 0.05 -0.04 7.74 7.85 1n8bA1 ASP 110 H 0.09 0.26 -0.58 -0.55 8.40 7.63 1n8bA1 ASP 110 HA 0.13 0.06 0.42 -0.75 4.63 4.49 1n8bA1 ASP 110 HB2 0.19 0.10 0.11 -0.04 2.71 3.07 1n8bA1 ASP 110 HB3 0.24 0.04 -0.10 -0.04 2.70 2.83 1n8bA1 ILE 111 H 0.15 0.18 0.15 -0.55 8.25 8.17 1n8bA1 ILE 111 HA 0.19 0.20 1.06 -0.75 4.18 4.87 1n8bA1 ILE 111 HB 0.13 -0.01 0.17 -0.04 1.89 2.14 1n8bA1 ILE 111 HG12 0.12 -0.04 -0.04 -0.04 1.49 1.49 1n8bA1 ILE 111 HG13 0.15 0.00 -0.09 -0.04 1.21 1.23 1n8bA1 ILE 111 HG23 0.14 -0.01 -0.19 -0.04 0.93 0.83 1n8bA1 ILE 111 HD13 0.12 -0.01 -0.25 -0.04 0.88 0.69 1n8bA1 VAL 112 H 0.25 0.46 0.21 -0.55 8.24 8.62 1n8bA1 VAL 112 HA 0.13 0.36 0.91 -0.75 4.13 4.77 1n8bA1 VAL 112 HB 0.02 -0.06 -0.01 -0.04 2.12 2.03 1n8bA1 VAL 112 HG13 0.06 0.01 -0.06 -0.04 0.97 0.95 1n8bA1 VAL 112 HG23 -0.23 -0.00 -0.21 -0.04 0.95 0.47 1n8bA1 VAL 113 H 0.11 0.42 0.46 -0.55 8.24 8.68 1n8bA1 VAL 113 HA 0.02 0.27 1.05 -0.75 4.13 4.71 1n8bA1 VAL 113 HB 0.06 -0.05 -0.02 -0.04 2.12 2.06 1n8bA1 VAL 113 HG13 -0.06 -0.03 -0.26 -0.04 0.97 0.57 1n8bA1 VAL 113 HG23 0.16 0.01 -0.21 -0.04 0.95 0.88 1n8bA1 CYS 114 H 0.00 0.80 0.38 -0.55 8.50 9.14 1n8bA1 CYS 114 HA 0.03 0.13 0.93 -0.75 4.58 4.91 1n8bA1 CYS 114 HB2 0.13 0.01 0.07 -0.04 2.97 3.14 1n8bA1 CYS 114 HB3 -0.13 0.11 0.14 -0.04 2.97 3.05 1n8bA1 ASN 115 H -0.09 0.28 -0.07 -0.55 8.53 8.10 1n8bA1 ASN 115 HA -0.10 -0.13 0.07 -0.75 4.76 3.85 1n8bA1 ASN 115 HB2 -0.02 0.00 -0.26 -0.04 2.88 2.56 1n8bA1 ASN 115 HB3 0.01 0.21 0.26 -0.04 2.79 3.24 1n8bA1 ASN 115 HD21 0.02 0.24 0.14 -0.04 7.03 7.39 1n8bA1 ASN 115 HD22 0.05 0.30 0.03 -0.04 7.74 8.08 1n8bA1 SER 116 H -0.33 0.00 -0.08 -0.55 8.46 7.51 1n8bA1 SER 116 HA -0.68 0.21 0.69 -0.75 4.49 3.95 1n8bA1 SER 116 HB2 -2.23 0.04 0.05 -0.04 3.95 1.78 1n8bA1 SER 116 HB3 -1.49 0.06 -0.28 -0.04 3.93 2.18 1n8bA1 ALA 117 H -0.33 0.08 0.10 -0.55 8.40 7.71 1n8bA1 ALA 117 HA -0.29 0.15 0.34 -0.75 4.34 3.79 1n8bA1 ALA 117 HB3 -0.86 0.10 -0.04 -0.04 1.41 0.57 1n8bA1 PRO 118 HA -0.09 0.07 0.46 -0.51 4.44 4.37 1n8bA1 PRO 118 HB2 -0.03 -0.01 0.16 -0.04 2.28 2.37 1n8bA1 PRO 118 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 1n8bA1 PRO 118 HG2 -0.05 0.08 0.10 -0.04 2.03 2.12 1n8bA1 PRO 118 HG3 -0.07 0.05 0.10 -0.04 2.03 2.07 1n8bA1 PRO 118 HD2 -0.24 0.15 0.19 -0.04 3.68 3.74 1n8bA1 PRO 118 HD3 -0.17 0.16 0.18 -0.04 3.65 3.78 1n8bA1 TYR 119 H -0.14 0.13 -0.09 -0.55 8.29 7.63 1n8bA1 TYR 119 HA 0.14 0.07 0.28 -0.75 4.56 4.30 1n8bA1 TYR 119 HB2 0.08 0.09 0.08 -0.04 3.06 3.28 1n8bA1 TYR 119 HB3 0.03 -0.04 0.08 -0.04 2.98 3.02 1n8bA1 TYR 119 HD2 0.01 0.21 -0.19 -0.04 7.15 7.14 1n8bA1 TYR 119 HE2 -0.10 0.02 -0.13 -0.04 6.85 6.59 1n8bA1 ASN 120 H -0.21 0.31 -0.92 -0.55 8.53 7.16 1n8bA1 ASN 120 HA 0.24 0.35 1.04 -0.75 4.76 5.63 1n8bA1 ASN 120 HB2 -0.25 -0.23 0.15 -0.04 2.88 2.51 1n8bA1 ASN 120 HB3 -0.09 -0.66 0.19 -0.04 2.79 2.19 1n8bA1 ASN 120 HD21 0.34 0.01 0.08 -0.04 7.03 7.42 1n8bA1 ASN 120 HD22 0.30 -0.10 0.28 -0.04 7.74 8.19 1n8bA1 ALA 121 H -0.11 0.53 0.32 -0.55 8.40 8.59 1n8bA1 ALA 121 HA -0.08 -0.19 0.41 -0.75 4.34 3.72 1n8bA1 ALA 121 HB3 -0.06 0.00 0.09 -0.04 1.41 1.41 1n8bA1 THR 122 H -0.06 -0.16 0.25 -0.55 8.28 7.76 1n8bA1 THR 122 HA -0.10 0.23 0.88 -0.75 4.39 4.63 1n8bA1 THR 122 HB -0.12 -0.09 0.09 -0.04 4.32 4.16 1n8bA1 THR 122 HG23 -0.22 0.18 -0.11 -0.04 1.22 1.03 1n8bA1 GLU 123 H -0.04 -0.06 0.11 -0.55 8.60 8.07 1n8bA1 GLU 123 HA -0.03 0.04 0.49 -0.75 4.29 4.03 1n8bA1 GLU 123 HB2 -0.03 0.14 -0.14 -0.04 2.09 2.02 1n8bA1 GLU 123 HB3 -0.01 -0.02 -0.03 -0.04 1.99 1.88 1n8bA1 GLU 123 HG2 -0.01 0.32 -0.44 -0.04 2.34 2.17 1n8bA1 GLU 123 HG3 -0.02 -0.03 0.02 -0.04 2.34 2.27 1n8bA1 SER 124 H -0.02 0.12 0.10 -0.55 8.46 8.11 1n8bA1 SER 124 HA -0.01 0.07 0.50 -0.75 4.49 4.30 1n8bA1 SER 124 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 1n8bA1 SER 124 HB3 -0.02 -0.00 0.11 -0.04 3.93 3.98 1n8bA1 GLY 125 H -0.00 0.13 0.21 -0.55 8.43 8.22 1n8bA1 GLY 125 HA2 -0.01 -0.03 0.33 -0.51 4.01 3.79 1n8bA1 GLY 125 HA3 -0.01 0.15 0.70 -0.51 4.01 4.34 1n8bA1 ALA 126 H 0.01 0.31 0.06 -0.55 8.40 8.23 1n8bA1 ALA 126 HA 0.00 0.06 0.67 -0.75 4.34 4.32 1n8bA1 ALA 126 HB3 0.02 0.02 -0.05 -0.04 1.41 1.36 1n8bA1 GLY 127 H 0.01 0.05 0.02 -0.55 8.43 7.96 1n8bA1 GLY 127 HA2 0.10 0.04 0.54 -0.51 4.01 4.19 1n8bA1 GLY 127 HA3 -0.00 0.22 0.39 -0.51 4.01 4.10 1n8bA1 TRP 128 H 0.17 0.19 0.27 -0.55 7.97 8.05 1n8bA1 TRP 128 HA -0.06 0.36 0.56 -0.75 4.62 4.73 1n8bA1 TRP 128 HB2 -0.07 -0.08 0.09 -0.04 3.23 3.12 1n8bA1 TRP 128 HB3 -0.06 0.03 -0.05 -0.04 3.23 3.11 1n8bA1 TRP 128 HD1 -0.04 -0.02 0.01 -0.04 7.22 7.14 1n8bA1 TRP 128 HE1 -0.02 -0.03 0.02 -0.04 10.20 10.12 1n8bA1 TRP 128 HE3 0.01 -0.00 -0.07 -0.04 7.59 7.49 1n8bA1 TRP 128 HZ2 0.01 0.03 -0.00 -0.04 7.44 7.44 1n8bA1 TRP 128 HZ3 0.06 0.03 -0.05 -0.04 7.13 7.12 1n8bA1 TRP 128 HH2 0.04 0.07 -0.05 -0.04 7.19 7.21 1n8bA1 LEU 129 H 0.04 0.66 0.32 -0.55 8.37 8.83 1n8bA1 LEU 129 HA -0.18 0.23 1.01 -0.75 4.35 4.65 1n8bA1 LEU 129 HB2 0.05 -0.04 0.09 -0.04 1.64 1.70 1n8bA1 LEU 129 HB3 -0.28 0.02 -0.05 -0.04 1.64 1.28 1n8bA1 LEU 129 HG 0.06 0.15 -0.25 -0.04 1.64 1.55 1n8bA1 LEU 129 HD13 0.12 -0.02 -0.09 -0.04 0.93 0.90 1n8bA1 LEU 129 HD23 0.19 0.01 -0.14 -0.04 0.89 0.91 1n8bA1 VAL 130 H -0.61 0.58 0.27 -0.55 8.24 7.93 1n8bA1 VAL 130 HA -0.21 0.29 1.13 -0.75 4.13 4.59 1n8bA1 VAL 130 HB -0.93 -0.07 0.15 -0.04 2.12 1.23 1n8bA1 VAL 130 HG13 0.09 0.02 -0.21 -0.04 0.97 0.83 1n8bA1 VAL 130 HG23 -0.13 0.00 -0.19 -0.04 0.95 0.59 1n8bA1 TYR 131 H -0.04 0.41 0.24 -0.55 8.29 8.34 1n8bA1 TYR 131 HA 0.09 0.18 0.87 -0.75 4.56 4.94 1n8bA1 TYR 131 HB2 -0.09 -0.02 -0.05 -0.04 3.06 2.86 1n8bA1 TYR 131 HB3 0.26 -0.08 -0.13 -0.04 2.98 2.99 1n8bA1 TYR 131 HD2 -0.03 -0.01 -0.28 -0.04 7.15 6.79 1n8bA1 TYR 131 HE2 0.07 0.09 -0.11 -0.04 6.85 6.86 1n8bA1 ARG 132 H 0.37 0.69 0.33 -0.55 8.46 9.30 1n8bA1 ARG 132 HA 0.25 0.30 0.97 -0.75 4.34 5.10 1n8bA1 ARG 132 HB2 0.17 0.02 -0.04 -0.04 1.90 2.01 1n8bA1 ARG 132 HB3 0.17 -0.11 0.02 -0.04 1.80 1.84 1n8bA1 ARG 132 HG2 0.14 0.16 -0.14 -0.04 1.67 1.79 1n8bA1 ARG 132 HG3 0.12 0.00 -0.09 -0.04 1.67 1.66 1n8bA1 ARG 132 HD2 0.09 0.04 -0.36 -0.04 3.22 2.95 1n8bA1 ARG 132 HD3 0.08 0.04 -0.02 -0.04 3.22 3.28 1n8bA1 CYS 133 H 0.15 0.84 0.19 -0.55 8.50 9.13 1n8bA1 CYS 133 HA -0.43 0.10 0.65 -0.75 4.58 4.14 1n8bA1 CYS 133 HB2 -0.35 -0.02 0.07 -0.04 2.97 2.64 1n8bA1 CYS 133 HB3 -0.03 -0.07 0.27 -0.04 2.97 3.10 1n8bA1 LEU 134 H -0.15 0.31 0.16 -0.55 8.37 8.14 1n8bA1 LEU 134 HA -0.01 0.15 0.79 -0.75 4.35 4.52 1n8bA1 LEU 134 HB2 -0.01 -0.08 -0.08 -0.04 1.64 1.42 1n8bA1 LEU 134 HB3 -0.00 -0.04 -0.07 -0.04 1.64 1.49 1n8bA1 LEU 134 HG 0.09 0.13 -0.19 -0.04 1.64 1.62 1n8bA1 LEU 134 HD13 0.07 -0.02 -0.16 -0.04 0.93 0.78 1n8bA1 LEU 134 HD23 0.05 0.02 -0.14 -0.04 0.89 0.78 1n8bA1 ASP 135 H -0.18 0.34 0.18 -0.55 8.40 8.19 1n8bA1 ASP 135 HA -0.11 0.19 0.78 -0.75 4.63 4.73 1n8bA1 ASP 135 HB2 -0.07 -0.03 -0.21 -0.04 2.71 2.36 1n8bA1 ASP 135 HB3 -0.10 -0.14 -0.04 -0.04 2.70 2.38 1n8bA1 VAL 136 H -0.16 0.24 0.14 -0.55 8.24 7.91 1n8bA1 VAL 136 HA -0.62 0.18 0.91 -0.75 4.13 3.85 1n8bA1 VAL 136 HB -0.48 0.12 0.11 -0.04 2.12 1.82 1n8bA1 VAL 136 HG13 -0.19 -0.02 -0.47 -0.04 0.97 0.26 1n8bA1 VAL 136 HG23 0.01 0.03 -0.13 -0.04 0.95 0.82 1n8bA1 PRO 137 HA -0.06 -0.11 0.51 -0.51 4.44 4.28 1n8bA1 PRO 137 HB2 0.05 -0.03 0.18 -0.04 2.28 2.43 1n8bA1 PRO 137 HB3 0.05 -0.10 0.17 -0.04 2.02 2.10 1n8bA1 PRO 137 HG2 0.12 0.19 0.13 -0.04 2.03 2.43 1n8bA1 PRO 137 HG3 -0.01 0.21 0.23 -0.04 2.03 2.42 1n8bA1 PRO 137 HD2 -0.80 0.07 0.25 -0.04 3.68 3.16 1n8bA1 PRO 137 HD3 -1.31 0.17 0.35 -0.04 3.65 2.81 1n8bA1 ASP 138 H -0.03 0.06 0.23 -0.55 8.40 8.11 1n8bA1 ASP 138 HA -0.18 0.07 0.48 -0.75 4.63 4.25 1n8bA1 ASP 138 HB2 -0.02 -0.05 0.20 -0.04 2.71 2.79 1n8bA1 ASP 138 HB3 -0.09 -0.05 0.08 -0.04 2.70 2.59 1n8bA1 THR 139 H 0.08 0.01 -0.01 -0.55 8.28 7.81 1n8bA1 THR 139 HA 0.27 0.06 0.48 -0.75 4.39 4.45 1n8bA1 THR 139 HB 0.09 -0.02 0.10 -0.04 4.32 4.46 1n8bA1 THR 139 HG23 0.09 -0.02 0.01 -0.04 1.22 1.25 1n8bA1 GLY 140 H 0.44 0.23 0.18 -0.55 8.43 8.73 1n8bA1 GLY 140 HA2 -0.03 -0.06 0.38 -0.51 4.01 3.79 1n8bA1 GLY 140 HA3 -0.08 0.18 0.46 -0.51 4.01 4.06 1n8bA1 MET 141 H -0.87 0.59 0.20 -0.55 8.47 7.84 1n8bA1 MET 141 HA -0.54 0.16 0.87 -0.75 4.52 4.25 1n8bA1 MET 141 HB2 -0.25 -0.02 -0.06 -0.04 2.15 1.78 1n8bA1 MET 141 HB3 -0.35 0.07 0.03 -0.04 2.03 1.74 1n8bA1 MET 141 HG2 -0.17 -0.01 -0.03 -0.04 2.63 2.38 1n8bA1 MET 141 HG3 -0.25 0.09 -0.11 -0.04 2.56 2.26 1n8bA1 MET 141 HE3 -0.10 -0.00 0.01 -0.04 2.10 1.97 1n8bA1 CYS 142 H -0.31 0.22 0.06 -0.55 8.50 7.92 1n8bA1 CYS 142 HA -0.26 0.20 0.84 -0.75 4.58 4.60 1n8bA1 CYS 142 HB2 0.16 0.04 -0.18 -0.04 2.97 2.95 1n8bA1 CYS 142 HB3 0.01 0.12 -0.09 -0.04 2.97 2.97 1n8bA1 SER 143 H 0.00 0.27 -0.00 -0.55 8.46 8.18 1n8bA1 SER 143 HA -0.03 0.07 0.36 -0.75 4.49 4.13 1n8bA1 SER 143 HB2 0.03 -0.09 0.14 -0.04 3.95 3.98 1n8bA1 SER 143 HB3 0.01 0.03 0.08 -0.04 3.93 4.01 1n8bA1 ILE 144 H 0.03 0.09 -0.18 -0.55 8.25 7.64 1n8bA1 ILE 144 HA 0.00 0.12 0.67 -0.75 4.18 4.22 1n8bA1 ILE 144 HB 0.04 -0.00 0.03 -0.04 1.89 1.92 1n8bA1 ILE 144 HG12 0.02 0.06 -0.02 -0.04 1.49 1.51 1n8bA1 ILE 144 HG13 0.02 0.04 -0.08 -0.04 1.21 1.14 1n8bA1 ILE 144 HG23 0.02 -0.03 -0.10 -0.04 0.93 0.78 1n8bA1 ILE 144 HD13 0.04 -0.03 0.03 -0.04 0.88 0.88 1n8bA1 ALA 145 H -0.01 0.22 0.15 -0.55 8.40 8.21 1n8bA1 ALA 145 HA -0.03 0.11 0.30 -0.75 4.34 3.97 1n8bA1 ALA 145 HB3 -0.01 0.00 0.10 -0.04 1.41 1.47 1n8bA1 SER 146 H 0.01 0.08 -0.18 -0.55 8.46 7.82 1n8bA1 SER 146 HA 0.02 0.05 0.29 -0.75 4.49 4.09 1n8bA1 SER 146 HB2 0.02 0.01 0.15 -0.04 3.95 4.09 1n8bA1 SER 146 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 1n8bA1 LEU 147 H 0.05 0.55 -1.07 -0.55 8.37 7.36 1n8bA1 LEU 147 HA 0.08 0.12 0.90 -0.75 4.35 4.70 1n8bA1 LEU 147 HB2 0.13 0.08 0.14 -0.04 1.64 1.94 1n8bA1 LEU 147 HB3 0.13 -0.09 0.06 -0.04 1.64 1.70 1n8bA1 LEU 147 HG 0.05 -0.05 -0.27 -0.04 1.64 1.34 1n8bA1 LEU 147 HD13 0.06 -0.02 -0.07 -0.04 0.93 0.86 1n8bA1 LEU 147 HD23 0.04 0.08 -0.26 -0.04 0.89 0.70 1n8bA1 THR 148 H 0.10 0.19 -0.15 -0.55 8.28 7.87 1n8bA1 THR 148 HA 0.23 0.16 0.48 -0.75 4.39 4.51 1n8bA1 THR 148 HB 0.13 -0.02 0.24 -0.04 4.32 4.62 1n8bA1 THR 148 HG23 0.05 0.04 0.04 -0.04 1.22 1.30 1n8bA1 ASP 149 H 0.40 0.49 -0.57 -0.55 8.40 8.18 1n8bA1 ASP 149 HA -0.06 0.14 0.69 -0.75 4.63 4.65 1n8bA1 ASP 149 HB2 0.03 0.06 -0.37 -0.04 2.71 2.39 1n8bA1 ASP 149 HB3 -0.04 -0.14 -0.06 -0.04 2.70 2.42 1n8bA1 LYS 150 H -0.89 0.24 0.09 -0.55 8.42 7.29 1n8bA1 LYS 150 HA -2.31 0.16 0.32 -0.75 4.32 1.74 1n8bA1 LYS 150 HB2 -1.13 0.36 0.23 -0.04 1.87 1.28 1n8bA1 LYS 150 HB3 -0.57 -0.24 0.24 -0.04 1.79 1.18 1n8bA1 LYS 150 HG2 -0.45 -0.04 -0.13 -0.04 1.46 0.79 1n8bA1 LYS 150 HG3 -0.88 0.08 -0.01 -0.04 1.46 0.61 1n8bA1 LYS 150 HD2 -0.38 0.10 0.08 -0.04 1.69 1.44 1n8bA1 LYS 150 HD3 -0.29 -0.12 0.06 -0.04 1.68 1.29 1n8bA1 LYS 150 HE2 -0.19 -0.05 0.01 -0.04 2.99 2.71 1n8bA1 LYS 150 HE3 -0.22 0.06 -0.01 -0.04 2.99 2.77 1n8bA1 ASP 151 H -0.35 0.15 0.04 -0.55 8.40 7.70 1n8bA1 ASP 151 HA -0.16 0.11 0.35 -0.75 4.63 4.18 1n8bA1 ASP 151 HB2 -0.14 -0.04 0.02 -0.04 2.71 2.52 1n8bA1 ASP 151 HB3 -0.10 0.06 0.00 -0.04 2.70 2.62 1n8bA1 GLU 152 H -0.16 0.02 -0.75 -0.55 8.60 7.16 1n8bA1 GLU 152 HA -0.03 0.07 0.41 -0.75 4.29 3.98 1n8bA1 GLU 152 HB2 -0.03 -0.07 -0.01 -0.04 2.09 1.93 1n8bA1 GLU 152 HB3 0.02 0.13 0.09 -0.04 1.99 2.18 1n8bA1 GLU 152 HG2 0.03 0.02 -0.15 -0.04 2.34 2.20 1n8bA1 GLU 152 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.28 1n8bA1 CYS 153 H 0.03 0.77 0.13 -0.55 8.50 8.88 1n8bA1 CYS 153 HA 0.11 -0.08 0.32 -0.75 4.58 4.18 1n8bA1 CYS 153 HB2 0.42 0.04 0.12 -0.04 2.97 3.50 1n8bA1 CYS 153 HB3 0.44 0.13 0.06 -0.04 2.97 3.56 1n8bA1 LEU 154 H -0.05 0.16 -0.78 -0.55 8.37 7.14 1n8bA1 LEU 154 HA 0.02 0.14 0.48 -0.75 4.35 4.24 1n8bA1 LEU 154 HB2 -0.14 -0.00 -0.25 -0.04 1.64 1.21 1n8bA1 LEU 154 HB3 -0.08 0.11 0.19 -0.04 1.64 1.82 1n8bA1 LEU 154 HG -0.04 0.02 -0.08 -0.04 1.64 1.51 1n8bA1 LEU 154 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 1n8bA1 LEU 154 HD23 -0.10 -0.03 -0.02 -0.04 0.89 0.69 1n8bA1 LYS 155 H -0.02 0.59 0.05 -0.55 8.42 8.49 1n8bA1 LYS 155 HA -0.00 0.10 0.65 -0.75 4.32 4.31 1n8bA1 LYS 155 HB2 -0.01 0.04 0.16 -0.04 1.87 2.02 1n8bA1 LYS 155 HB3 -0.01 -0.06 0.11 -0.04 1.79 1.79 1n8bA1 LYS 155 HG2 -0.02 -0.03 0.02 -0.04 1.46 1.40 1n8bA1 LYS 155 HG3 -0.03 0.08 0.08 -0.04 1.46 1.54 1n8bA1 LYS 155 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.60 1n8bA1 LYS 155 HD3 -0.02 -0.03 0.01 -0.04 1.68 1.61 1n8bA1 LYS 155 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 1n8bA1 LYS 155 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.86 1n8bA1 LEU 156 H 0.02 0.44 -0.18 -0.55 8.37 8.11 1n8bA1 LEU 156 HA 0.02 0.10 0.64 -0.75 4.35 4.35 1n8bA1 LEU 156 HB2 0.04 0.02 0.00 -0.04 1.64 1.66 1n8bA1 LEU 156 HB3 0.03 -0.09 0.08 -0.04 1.64 1.62 1n8bA1 LEU 156 HG 0.02 0.11 -0.04 -0.04 1.64 1.69 1n8bA1 LEU 156 HD13 0.03 -0.04 -0.10 -0.04 0.93 0.79 1n8bA1 LEU 156 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 1n8bA1 GLY 157 H 0.03 0.28 -0.63 -0.55 8.43 7.56 1n8bA1 GLY 157 HA2 0.03 0.02 0.26 -0.51 4.01 3.81 1n8bA1 GLY 157 HA3 0.03 0.08 0.85 -0.51 4.01 4.47 1n8bA1 GLY 158 H 0.05 0.09 -0.10 -0.55 8.43 7.93 1n8bA1 GLY 158 HA2 0.05 -0.06 0.36 -0.51 4.01 3.85 1n8bA1 GLY 158 HA3 0.07 -0.14 0.30 -0.51 4.01 3.72 1n8bA1 LYS 159 H 0.05 0.03 0.18 -0.55 8.42 8.12 1n8bA1 LYS 159 HA 0.11 0.17 0.68 -0.75 4.32 4.52 1n8bA1 LYS 159 HB2 0.05 -0.02 0.13 -0.04 1.87 1.99 1n8bA1 LYS 159 HB3 0.05 -0.04 0.06 -0.04 1.79 1.81 1n8bA1 LYS 159 HG2 0.08 0.05 -0.05 -0.04 1.46 1.51 1n8bA1 LYS 159 HG3 0.08 0.03 0.09 -0.04 1.46 1.62 1n8bA1 LYS 159 HD2 0.05 -0.02 0.00 -0.04 1.69 1.68 1n8bA1 LYS 159 HD3 0.05 -0.03 -0.04 -0.04 1.68 1.63 1n8bA1 LYS 159 HE2 0.08 -0.07 -0.04 -0.04 2.99 2.92 1n8bA1 LYS 159 HE3 0.07 0.07 0.01 -0.04 2.99 3.09 1n8bA1 TRP 160 H 0.27 0.15 0.19 -0.55 7.97 8.02 1n8bA1 TRP 160 HA -0.00 0.10 0.69 -0.75 4.62 4.65 1n8bA1 TRP 160 HB2 -0.01 0.03 0.01 -0.04 3.23 3.21 1n8bA1 TRP 160 HB3 -0.02 -0.05 0.09 -0.04 3.23 3.21 1n8bA1 TRP 160 HD1 -0.04 -0.00 -0.33 -0.04 7.22 6.80 1n8bA1 TRP 160 HE1 -0.03 0.15 -0.53 -0.04 10.20 9.75 1n8bA1 TRP 160 HE3 -0.01 -0.02 -0.17 -0.04 7.59 7.36 1n8bA1 TRP 160 HZ2 -0.01 -0.17 -0.12 -0.04 7.44 7.10 1n8bA1 TRP 160 HZ3 -0.01 0.13 -0.23 -0.04 7.13 6.98 1n8bA1 TRP 160 HH2 -0.01 -0.01 -0.52 -0.04 7.19 6.61 1n8bA1 THR 161 H -0.65 0.47 0.16 -0.55 8.28 7.70 1n8bA1 THR 161 HA -0.04 0.29 0.89 -0.75 4.39 4.78 1n8bA1 THR 161 HB -0.11 0.01 -0.12 -0.04 4.32 4.05 1n8bA1 THR 161 HG23 -0.31 -0.03 -0.04 -0.04 1.22 0.79 1n8bA1 PRO 162 HA 0.14 0.08 0.51 -0.51 4.44 4.67 1n8bA1 PRO 162 HB2 0.11 0.10 0.09 -0.04 2.28 2.55 1n8bA1 PRO 162 HB3 0.08 0.08 0.10 -0.04 2.02 2.24 1n8bA1 PRO 162 HG2 0.20 -0.08 0.15 -0.04 2.03 2.26 1n8bA1 PRO 162 HG3 0.10 0.01 0.12 -0.04 2.03 2.22 1n8bA1 PRO 162 HD2 0.08 0.18 0.29 -0.04 3.68 4.19 1n8bA1 PRO 162 HD3 0.20 0.09 0.08 -0.04 3.65 3.98 1n8bA1 SER 163 H 0.07 0.33 0.33 -0.55 8.46 8.65 1n8bA1 SER 163 HA -0.01 0.12 0.51 -0.75 4.49 4.35 1n8bA1 SER 163 HB2 0.00 -0.02 0.04 -0.04 3.95 3.94 1n8bA1 SER 163 HB3 -0.03 -0.04 0.05 -0.04 3.93 3.86 1n8bA1 ALA 164 H 0.12 0.12 -0.13 -0.55 8.40 7.97 1n8bA1 ALA 164 HA 0.10 0.06 0.73 -0.75 4.34 4.47 1n8bA1 ALA 164 HB3 0.14 -0.00 0.10 -0.04 1.41 1.60 1n8bA1 ARG 165 H 0.10 0.06 0.08 -0.55 8.46 8.14 1n8bA1 ARG 165 HA 0.14 0.17 0.38 -0.75 4.34 4.28 1n8bA1 ARG 165 HB2 0.07 -0.07 -0.13 -0.04 1.90 1.72 1n8bA1 ARG 165 HB3 0.04 -0.03 0.00 -0.04 1.80 1.78 1n8bA1 ARG 165 HG2 0.01 -0.11 -0.18 -0.04 1.67 1.35 1n8bA1 ARG 165 HG3 0.02 0.17 -0.64 -0.04 1.67 1.18 1n8bA1 ARG 165 HD2 -0.12 -0.03 -0.07 -0.04 3.22 2.96 1n8bA1 ARG 165 HD3 -0.08 -0.05 -0.05 -0.04 3.22 3.00 1n8bA1 SER 166 H -0.01 1.02 0.32 -0.55 8.46 9.25 1n8bA1 SER 166 HA -0.10 -0.03 0.60 -0.75 4.49 4.21 1n8bA1 SER 166 HB2 -0.31 -0.00 0.11 -0.04 3.95 3.70 1n8bA1 SER 166 HB3 0.54 0.01 0.16 -0.04 3.93 4.60 1n8bA1 MET 167 H 0.17 0.08 0.18 -0.55 8.47 8.36 1n8bA1 MET 167 HA 0.08 0.06 0.34 -0.75 4.52 4.24 1n8bA1 MET 167 HB2 0.11 -0.15 0.17 -0.04 2.15 2.24 1n8bA1 MET 167 HB3 0.07 0.02 -0.01 -0.04 2.03 2.07 1n8bA1 MET 167 HG2 0.11 0.10 0.11 -0.04 2.63 2.92 1n8bA1 MET 167 HG3 0.07 -0.05 0.03 -0.04 2.56 2.58 1n8bA1 MET 167 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06 1n8bA1 THR 168 H 0.15 0.00 -0.01 -0.55 8.28 7.87 1n8bA1 THR 168 HA 0.08 0.29 0.90 -0.75 4.39 4.91 1n8bA1 THR 168 HB -0.02 -0.04 -0.08 -0.04 4.32 4.14 1n8bA1 THR 168 HG23 -0.04 -0.05 -0.07 -0.04 1.22 1.03 1n8bA1 PRO 169 HA -2.08 0.09 0.49 -0.51 4.44 2.43 1n8bA1 PRO 169 HB2 -1.11 0.07 0.01 -0.04 2.28 1.21 1n8bA1 PRO 169 HB3 -3.15 0.04 0.09 -0.04 2.02 -1.04 1n8bA1 PRO 169 HG2 -0.64 -0.03 0.02 -0.04 2.03 1.34 1n8bA1 PRO 169 HG3 -0.68 0.15 0.02 -0.04 2.03 1.48 1n8bA1 PRO 169 HD2 -0.45 0.01 0.20 -0.04 3.68 3.40 1n8bA1 PRO 169 HD3 -1.20 0.18 0.15 -0.04 3.65 2.74 1n8bA1 PRO 170 HA -0.57 -0.02 0.41 -0.51 4.44 3.74 1n8bA1 PRO 170 HB2 -1.18 0.03 -0.15 -0.04 2.28 0.94 1n8bA1 PRO 170 HB3 -1.43 0.01 -0.01 -0.04 2.02 0.55 1n8bA1 PRO 170 HG2 -1.32 0.03 -0.00 -0.04 2.03 0.69 1n8bA1 PRO 170 HG3 -2.30 0.01 -0.05 -0.04 2.03 -0.35 1n8bA1 PRO 170 HD2 -1.44 0.08 0.16 -0.04 3.68 2.43 1n8bA1 PRO 170 HD3 -1.74 0.15 0.13 -0.04 3.65 2.15 1n8bA1 GLU 171 H -0.35 0.10 0.13 -0.55 8.60 7.93 1n8bA1 GLU 171 HA -0.25 0.23 0.87 -0.75 4.29 4.39 1n8bA1 GLU 171 HB2 -0.12 -0.05 0.07 -0.04 2.09 1.95 1n8bA1 GLU 171 HB3 -0.23 0.13 -0.11 -0.04 1.99 1.74 1n8bA1 GLU 171 HG2 -0.20 -0.04 0.05 -0.04 2.34 2.11 1n8bA1 GLU 171 HG3 -0.12 -0.07 -0.10 -0.04 2.34 2.01 1n8bA1 GLY 172 H -0.01 0.13 0.07 -0.55 8.43 8.07 1n8bA1 GLY 172 HA2 -0.06 0.04 0.31 -0.51 4.01 3.79 1n8bA1 GLY 172 HA3 -0.06 0.05 0.49 -0.51 4.01 3.98 1n8bA1 ARG 173 H -0.12 0.09 0.13 -0.55 8.46 8.01 1n8bA1 ARG 173 HA -0.37 0.21 0.76 -0.75 4.34 4.19 1n8bA1 ARG 173 HB2 -0.19 0.02 0.01 -0.04 1.90 1.71 1n8bA1 ARG 173 HB3 -0.37 0.05 0.04 -0.04 1.80 1.47 1n8bA1 ARG 173 HG2 -1.38 0.09 -0.16 -0.04 1.67 0.17 1n8bA1 ARG 173 HG3 -0.36 -0.11 -0.12 -0.04 1.67 1.03 1n8bA1 ARG 173 HD2 -0.15 -0.02 -0.03 -0.04 3.22 2.98 1n8bA1 ARG 173 HD3 -0.23 0.03 -0.04 -0.04 3.22 2.93 1n8bA1 GLY 174 H -0.02 -0.04 -0.05 -0.55 8.43 7.78 1n8bA1 GLY 174 HA2 0.03 -0.01 0.29 -0.51 4.01 3.81 1n8bA1 GLY 174 HA3 0.09 0.12 0.14 -0.51 4.01 3.85 1n8bA1 ASP 175 H 0.06 0.43 0.22 -0.55 8.40 8.56 1n8bA1 ASP 175 HA 0.03 0.14 0.40 -0.75 4.63 4.44 1n8bA1 ASP 175 HB2 0.05 -0.01 0.28 -0.04 2.71 2.98 1n8bA1 ASP 175 HB3 0.04 -0.60 0.36 -0.04 2.70 2.46 1n8bA1 ALA 176 H 0.03 0.05 0.19 -0.55 8.40 8.13 1n8bA1 ALA 176 HA 0.03 0.22 0.55 -0.75 4.34 4.39 1n8bA1 ALA 176 HB3 0.02 -0.00 0.12 -0.04 1.41 1.50 1n8bA1 GLU 177 H 0.04 -0.01 0.11 -0.55 8.60 8.20 1n8bA1 GLU 177 HA 0.04 0.14 0.65 -0.75 4.29 4.37 1n8bA1 GLU 177 HB2 0.05 0.09 0.05 -0.04 2.09 2.25 1n8bA1 GLU 177 HB3 0.03 0.01 0.07 -0.04 1.99 2.06 1n8bA1 GLU 177 HG2 0.04 -0.13 0.13 -0.04 2.34 2.33 1n8bA1 GLU 177 HG3 0.06 -0.02 -0.04 -0.04 2.34 2.30 1n8bA1 GLY 178 H 0.08 -0.27 -0.40 -0.55 8.43 7.30 1n8bA1 GLY 178 HA2 0.15 0.39 0.18 -0.51 4.01 4.22 1n8bA1 GLY 178 HA3 0.20 0.34 0.90 -0.51 4.01 4.94 1n8bA1 THR 179 H 0.09 -0.24 0.12 -0.55 8.28 7.69 1n8bA1 THR 179 HA 0.14 0.43 0.74 -0.75 4.39 4.94 1n8bA1 THR 179 HB 0.07 0.04 0.01 -0.04 4.32 4.40 1n8bA1 THR 179 HG23 0.06 0.02 -0.01 -0.04 1.22 1.25 1n8bA1 ILE 180 H 0.15 0.43 0.39 -0.55 8.25 8.67 1n8bA1 ILE 180 HA 0.07 0.05 0.74 -0.75 4.18 4.28 1n8bA1 ILE 180 HB 0.13 -0.02 -0.05 -0.04 1.89 1.92 1n8bA1 ILE 180 HG12 0.04 -0.06 -0.12 -0.04 1.49 1.31 1n8bA1 ILE 180 HG13 0.13 0.04 -0.95 -0.04 1.21 0.40 1n8bA1 ILE 180 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.70 1n8bA1 ILE 180 HD13 -0.01 0.05 -0.48 -0.04 0.88 0.40 1n8bA1 GLU 181 H 0.07 0.22 0.06 -0.55 8.60 8.41 1n8bA1 GLU 181 HA 0.16 0.30 0.97 -0.75 4.29 4.97 1n8bA1 GLU 181 HB2 0.06 0.02 0.09 -0.04 2.09 2.21 1n8bA1 GLU 181 HB3 0.07 -0.02 -0.11 -0.04 1.99 1.88 1n8bA1 GLU 181 HG2 0.07 0.01 -0.14 -0.04 2.34 2.24 1n8bA1 GLU 181 HG3 0.07 -0.10 -0.39 -0.04 2.34 1.88 1n8bA1 PRO 182 HA 0.03 0.14 0.54 -0.51 4.44 4.64 1n8bA1 PRO 182 HB2 0.14 -0.33 0.22 -0.04 2.28 2.26 1n8bA1 PRO 182 HB3 0.03 0.10 0.06 -0.04 2.02 2.17 1n8bA1 PRO 182 HG2 0.19 0.18 0.01 -0.04 2.03 2.36 1n8bA1 PRO 182 HG3 0.00 0.05 -0.07 -0.04 2.03 1.97 1n8bA1 PRO 182 HD2 0.32 0.08 0.23 -0.04 3.68 4.27 1n8bA1 PRO 182 HD3 0.34 0.24 0.00 -0.04 3.65 4.19 1n8bA1 GLY 183 H 0.15 -0.02 0.11 -0.55 8.43 8.12 1n8bA1 GLY 183 HA2 0.07 0.07 0.30 -0.51 4.01 3.94 1n8bA1 GLY 183 HA3 0.07 0.19 0.43 -0.51 4.01 4.19 1n8bA1 ASP 184 H 0.16 0.09 0.15 -0.55 8.40 8.25 1n8bA1 ASP 184 HA 0.14 0.14 0.41 -0.75 4.63 4.56 1n8bA1 ASP 184 HB2 0.29 0.26 0.23 -0.04 2.71 3.45 1n8bA1 ASP 184 HB3 0.17 -0.01 0.21 -0.04 2.70 3.02 1n8bA1 GLY 185 H 0.13 -0.03 -1.24 -0.55 8.43 6.75 1n8bA1 GLY 185 HA2 0.06 -0.02 0.17 -0.51 4.01 3.70 1n8bA1 GLY 185 HA3 0.06 0.06 0.39 -0.51 4.01 4.00 1n8bA1 TYR 186 H 0.22 -0.02 -0.21 -0.55 8.29 7.72 1n8bA1 TYR 186 HA -0.06 0.24 0.75 -0.75 4.56 4.74 1n8bA1 TYR 186 HB2 0.25 -0.21 -0.07 -0.04 3.06 2.98 1n8bA1 TYR 186 HB3 0.17 0.05 0.02 -0.04 2.98 3.18 1n8bA1 TYR 186 HD2 -0.09 0.05 -0.17 -0.04 7.15 6.90 1n8bA1 TYR 186 HE2 0.18 0.18 -0.09 -0.04 6.85 7.07 1n8bA1 VAL 187 H -0.14 0.23 0.01 -0.55 8.24 7.79 1n8bA1 VAL 187 HA 0.07 0.23 0.76 -0.75 4.13 4.44 1n8bA1 VAL 187 HB -0.07 -0.14 0.10 -0.04 2.12 1.97 1n8bA1 VAL 187 HG13 0.05 0.02 0.01 -0.04 0.97 1.00 1n8bA1 VAL 187 HG23 -0.02 -0.00 -0.10 -0.04 0.95 0.79 1n8bA1 TRP 188 H 0.23 0.43 0.47 -0.55 7.97 8.55 1n8bA1 TRP 188 HA 0.10 0.18 1.00 -0.75 4.62 5.14 1n8bA1 TRP 188 HB2 -0.05 -0.05 0.00 -0.04 3.23 3.10 1n8bA1 TRP 188 HB3 0.01 0.01 -0.07 -0.04 3.23 3.14 1n8bA1 TRP 188 HD1 0.03 0.04 -0.08 -0.04 7.22 7.17 1n8bA1 TRP 188 HE1 0.10 -0.05 -0.06 -0.04 10.20 10.15 1n8bA1 TRP 188 HE3 0.09 -0.02 -0.41 -0.04 7.59 7.21 1n8bA1 TRP 188 HZ2 0.17 -0.00 -0.07 -0.04 7.44 7.49 1n8bA1 TRP 188 HZ3 -0.15 0.02 -0.18 -0.04 7.13 6.77 1n8bA1 TRP 188 HH2 -1.33 0.00 -0.12 -0.04 7.19 5.69 1n8bA1 GLU 189 H 0.43 0.54 0.26 -0.55 8.60 9.29 1n8bA1 GLU 189 HA 0.26 0.51 1.02 -0.75 4.29 5.32 1n8bA1 GLU 189 HB2 0.15 -0.15 -0.16 -0.04 2.09 1.89 1n8bA1 GLU 189 HB3 0.19 -0.01 0.09 -0.04 1.99 2.23 1n8bA1 GLU 189 HG2 0.18 0.37 -0.25 -0.04 2.34 2.61 1n8bA1 GLU 189 HG3 0.15 -0.16 -0.27 -0.04 2.34 2.02 1n8bA1 TYR 190 H 0.42 0.52 0.16 -0.55 8.29 8.83 1n8bA1 TYR 190 HA 0.34 -0.03 0.39 -0.75 4.56 4.51 1n8bA1 TYR 190 HB2 0.41 0.05 0.01 -0.04 3.06 3.48 1n8bA1 TYR 190 HB3 0.18 0.13 0.14 -0.04 2.98 3.39 1n8bA1 TYR 190 HD2 -0.06 0.00 -0.16 -0.04 7.15 6.89 1n8bA1 TYR 190 HE2 -0.01 0.02 -0.13 -0.04 6.85 6.69 1n8bA1 LEU 191 H -0.64 0.29 0.22 -0.55 8.37 7.69 1n8bA1 LEU 191 HA -0.01 0.12 0.98 -0.75 4.35 4.68 1n8bA1 LEU 191 HB2 0.00 0.33 0.34 -0.04 1.64 2.27 1n8bA1 LEU 191 HB3 0.32 -0.12 0.03 -0.04 1.64 1.83 1n8bA1 LEU 191 HG 0.09 0.05 -0.08 -0.04 1.64 1.66 1n8bA1 LEU 191 HD13 0.15 -0.01 -0.21 -0.04 0.93 0.82 1n8bA1 LEU 191 HD23 0.12 -0.00 -0.09 -0.04 0.89 0.88 1n8bA1 PHE 192 H -0.52 0.30 0.33 -0.55 8.34 7.89 1n8bA1 PHE 192 HA -0.11 0.21 0.63 -0.75 4.62 4.59 1n8bA1 PHE 192 HB2 0.21 0.22 0.23 -0.04 3.15 3.77 1n8bA1 PHE 192 HB3 0.14 -0.03 -0.23 -0.04 3.06 2.91 1n8bA1 PHE 192 HD2 0.11 0.05 -0.03 -0.04 7.28 7.37 1n8bA1 PHE 192 HE2 0.04 0.03 -0.08 -0.04 7.38 7.33 1n8bA1 PHE 192 HZ -0.02 0.11 -0.07 -0.04 7.32 7.31 1n8bA1 GLU 193 H 0.38 0.95 0.30 -0.55 8.60 9.69 1n8bA1 GLU 193 HA -0.15 0.35 1.05 -0.75 4.29 4.78 1n8bA1 GLU 193 HB2 0.19 -0.03 -0.17 -0.04 2.09 2.04 1n8bA1 GLU 193 HB3 0.15 -0.05 -0.34 -0.04 1.99 1.71 1n8bA1 GLU 193 HG2 -0.00 -0.06 -0.14 -0.04 2.34 2.10 1n8bA1 GLU 193 HG3 0.05 0.15 -0.27 -0.04 2.34 2.23 1n8bA1 ILE 194 H -0.03 0.39 0.18 -0.55 8.25 8.25 1n8bA1 ILE 194 HA -0.01 0.31 1.19 -0.75 4.18 4.92 1n8bA1 ILE 194 HB -0.23 -0.13 0.20 -0.04 1.89 1.69 1n8bA1 ILE 194 HG12 0.42 0.08 -0.13 -0.04 1.49 1.82 1n8bA1 ILE 194 HG13 -0.11 -0.03 -0.43 -0.04 1.21 0.60 1n8bA1 ILE 194 HG23 -0.26 -0.00 -0.14 -0.04 0.93 0.48 1n8bA1 ILE 194 HD13 0.07 -0.01 -0.08 -0.04 0.88 0.82 1n8bA1 PRO 195 HA -0.22 0.11 0.51 -0.51 4.44 4.33 1n8bA1 PRO 195 HB2 -0.32 -0.12 0.03 -0.04 2.28 1.84 1n8bA1 PRO 195 HB3 -0.38 0.13 0.16 -0.04 2.02 1.89 1n8bA1 PRO 195 HG2 -0.70 -0.09 0.10 -0.04 2.03 1.30 1n8bA1 PRO 195 HG3 -1.13 0.10 0.05 -0.04 2.03 1.01 1n8bA1 PRO 195 HD2 -1.00 0.15 0.29 -0.04 3.68 3.09 1n8bA1 PRO 195 HD3 -0.72 0.40 0.17 -0.04 3.65 3.46 1n8bA1 PRO 196 HA -0.15 0.11 0.45 -0.51 4.44 4.33 1n8bA1 PRO 196 HB2 -0.07 -0.02 0.11 -0.04 2.28 2.26 1n8bA1 PRO 196 HB3 -0.04 0.08 0.07 -0.04 2.02 2.09 1n8bA1 PRO 196 HG2 -0.05 0.05 0.07 -0.04 2.03 2.06 1n8bA1 PRO 196 HG3 -0.03 0.10 0.10 -0.04 2.03 2.16 1n8bA1 PRO 196 HD2 -0.12 0.09 0.22 -0.04 3.68 3.82 1n8bA1 PRO 196 HD3 -0.12 0.16 0.26 -0.04 3.65 3.91 1n8bA1 ASP 197 H -0.12 0.15 -0.12 -0.55 8.40 7.76 1n8bA1 ASP 197 HA -0.06 0.08 0.31 -0.75 4.63 4.20 1n8bA1 ASP 197 HB2 -0.06 0.06 0.04 -0.04 2.71 2.72 1n8bA1 ASP 197 HB3 -0.06 0.00 0.08 -0.04 2.70 2.68 1n8bA1 VAL 198 H -0.20 0.42 -0.65 -0.55 8.24 7.26 1n8bA1 VAL 198 HA -0.07 0.15 0.81 -0.75 4.13 4.26 1n8bA1 VAL 198 HB -0.20 0.14 0.08 -0.04 2.12 2.09 1n8bA1 VAL 198 HG13 0.10 0.00 -0.10 -0.04 0.97 0.93 1n8bA1 VAL 198 HG23 -0.12 -0.02 -0.08 -0.04 0.95 0.69 1n8bA1 SER 199 H -0.37 0.50 0.11 -0.55 8.46 8.15 1n8bA1 SER 199 HA -0.77 -0.00 0.41 -0.75 4.49 3.36 1n8bA1 SER 199 HB2 -1.78 0.02 0.08 -0.04 3.95 2.23 1n8bA1 SER 199 HB3 -1.57 -0.01 0.08 -0.04 3.93 2.39 1n8bA1 ILE 200 H -0.15 0.29 -0.53 -0.55 8.25 7.30 1n8bA1 ILE 200 HA 0.02 0.19 0.79 -0.75 4.18 4.42 1n8bA1 ILE 200 HB -0.03 -0.01 -0.06 -0.04 1.89 1.75 1n8bA1 ILE 200 HG12 0.04 -0.00 -0.11 -0.04 1.49 1.38 1n8bA1 ILE 200 HG13 -0.06 0.15 -0.01 -0.04 1.21 1.25 1n8bA1 ILE 200 HG23 0.03 -0.01 -0.07 -0.04 0.93 0.83 1n8bA1 ILE 200 HD13 -0.00 -0.04 -0.13 -0.04 0.88 0.67 1n8bA1 ASN 201 H -0.05 0.10 -0.11 -0.55 8.53 7.92 1n8bA1 ASN 201 HA 0.03 0.23 1.01 -0.75 4.76 5.27 1n8bA1 ASN 201 HB2 0.01 0.10 0.16 -0.04 2.88 3.10 1n8bA1 ASN 201 HB3 0.06 -0.02 0.02 -0.04 2.79 2.80 1n8bA1 ASN 201 HD21 0.00 -0.11 0.00 -0.04 7.03 6.89 1n8bA1 ASN 201 HD22 0.00 0.11 0.09 -0.04 7.74 7.90 1n8bA1 ARG 202 H -0.05 0.33 0.20 -0.55 8.46 8.38 1n8bA1 ARG 202 HA 0.00 0.14 0.66 -0.75 4.34 4.39 1n8bA1 ARG 202 HB2 -0.04 -0.04 0.04 -0.04 1.90 1.82 1n8bA1 ARG 202 HB3 -0.02 -0.02 -0.02 -0.04 1.80 1.70 1n8bA1 ARG 202 HG2 -0.02 -0.02 0.29 -0.04 1.67 1.88 1n8bA1 ARG 202 HG3 0.03 -0.08 0.04 -0.04 1.67 1.61 1n8bA1 ARG 202 HD2 0.02 0.08 -0.24 -0.04 3.22 3.04 1n8bA1 ARG 202 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.13 1n8bA1 CYS 203 H -0.11 0.21 -0.00 -0.55 8.50 8.05 1n8bA1 CYS 203 HA 0.05 0.10 0.45 -0.75 4.58 4.43 1n8bA1 CYS 203 HB2 -0.26 0.19 0.12 -0.04 2.97 2.98 1n8bA1 CYS 203 HB3 0.09 0.09 0.22 -0.04 2.97 3.33 1n8bA1 THR 204 H 0.20 0.64 0.30 -0.55 8.28 8.88 1n8bA1 THR 204 HA 0.15 0.22 0.64 -0.75 4.39 4.64 1n8bA1 THR 204 HB 0.12 -0.12 0.17 -0.04 4.32 4.44 1n8bA1 THR 204 HG23 0.12 0.07 -0.25 -0.04 1.22 1.11 1n8bA1 ASN 205 H 0.12 0.15 0.13 -0.55 8.53 8.38 1n8bA1 ASN 205 HA 0.14 0.10 0.39 -0.75 4.76 4.64 1n8bA1 ASN 205 HB2 0.14 0.03 0.06 -0.04 2.88 3.08 1n8bA1 ASN 205 HB3 0.10 0.01 0.13 -0.04 2.79 2.99 1n8bA1 ASN 205 HD21 0.06 0.03 0.04 -0.04 7.03 7.12 1n8bA1 ASN 205 HD22 0.08 0.02 0.09 -0.04 7.74 7.89 1n8bA1 GLU 206 H 0.04 0.03 -0.14 -0.55 8.60 7.98 1n8bA1 GLU 206 HA -0.02 0.39 1.12 -0.75 4.29 5.02 1n8bA1 GLU 206 HB2 -0.40 -0.01 0.18 -0.04 2.09 1.81 1n8bA1 GLU 206 HB3 -0.13 0.06 0.01 -0.04 1.99 1.89 1n8bA1 GLU 206 HG2 -0.04 -0.10 0.02 -0.04 2.34 2.18 1n8bA1 GLU 206 HG3 -0.21 0.03 -0.07 -0.04 2.34 2.06 1n8bA1 TYR 207 H 0.16 0.20 -0.32 -0.55 8.29 7.78 1n8bA1 TYR 207 HA 0.08 0.33 0.79 -0.75 4.56 5.01 1n8bA1 TYR 207 HB2 0.06 -0.09 -0.11 -0.04 3.06 2.87 1n8bA1 TYR 207 HB3 0.03 0.05 -0.21 -0.04 2.98 2.81 1n8bA1 TYR 207 HD2 0.04 0.12 -0.28 -0.04 7.15 6.99 1n8bA1 TYR 207 HE2 0.04 -0.03 -0.17 -0.04 6.85 6.65 1n8bA1 ILE 208 H 0.24 0.52 0.10 -0.55 8.25 8.56 1n8bA1 ILE 208 HA 0.16 0.11 0.96 -0.75 4.18 4.66 1n8bA1 ILE 208 HB 0.23 0.01 -0.01 -0.04 1.89 2.08 1n8bA1 ILE 208 HG12 0.20 0.08 -0.07 -0.04 1.49 1.65 1n8bA1 ILE 208 HG13 0.18 0.06 -0.36 -0.04 1.21 1.05 1n8bA1 ILE 208 HG23 0.43 -0.01 -0.18 -0.04 0.93 1.13 1n8bA1 ILE 208 HD13 0.21 -0.01 -0.16 -0.04 0.88 0.88 1n8bA1 VAL 209 H 0.01 0.05 -0.00 -0.55 8.24 7.75 1n8bA1 VAL 209 HA -0.12 0.20 0.41 -0.75 4.13 3.87 1n8bA1 VAL 209 HB 0.04 -0.08 -0.07 -0.04 2.12 1.96 1n8bA1 VAL 209 HG13 -0.14 -0.00 -0.21 -0.04 0.97 0.58 1n8bA1 VAL 209 HG23 -0.05 0.01 -0.24 -0.04 0.95 0.63 1n8bA1 VAL 210 H -0.37 0.65 0.23 -0.55 8.24 8.21 1n8bA1 VAL 210 HA -0.33 0.12 0.66 -0.75 4.13 3.83 1n8bA1 VAL 210 HB -0.46 0.00 -0.00 -0.04 2.12 1.62 1n8bA1 VAL 210 HG13 -0.65 0.02 -0.18 -0.04 0.97 0.12 1n8bA1 VAL 210 HG23 -0.06 0.02 -0.27 -0.04 0.95 0.60 1n8bA1 PRO 211 HA -1.04 0.01 0.40 -0.51 4.44 3.30 1n8bA1 PRO 211 HB2 -1.26 0.04 -0.06 -0.04 2.28 0.96 1n8bA1 PRO 211 HB3 -3.36 0.05 0.06 -0.04 2.02 -1.28 1n8bA1 PRO 211 HG2 -0.90 -0.06 -0.03 -0.04 2.03 1.01 1n8bA1 PRO 211 HG3 -0.89 0.08 0.04 -0.04 2.03 1.22 1n8bA1 PRO 211 HD2 -1.21 0.09 0.13 -0.04 3.68 2.64 1n8bA1 PRO 211 HD3 -0.66 0.20 0.10 -0.04 3.65 3.25 1n8bA1 TRP 212 H -0.31 0.07 0.19 -0.55 7.97 7.37 1n8bA1 TRP 212 HA -0.36 0.20 0.70 -0.75 4.62 4.41 1n8bA1 TRP 212 HB2 -0.22 -0.17 0.09 -0.04 3.23 2.89 1n8bA1 TRP 212 HB3 -0.17 0.03 0.14 -0.04 3.23 3.19 1n8bA1 TRP 212 HD1 -0.37 -0.06 0.07 -0.04 7.22 6.82 1n8bA1 TRP 212 HE1 -0.68 0.46 0.10 -0.04 10.20 10.04 1n8bA1 TRP 212 HE3 -0.28 -0.03 0.04 -0.04 7.59 7.28 1n8bA1 TRP 212 HZ2 -0.52 0.01 -0.40 -0.04 7.44 6.49 1n8bA1 TRP 212 HZ3 -0.23 -0.00 -0.22 -0.04 7.13 6.64 1n8bA1 TRP 212 HH2 -0.19 0.03 -0.18 -0.04 7.19 6.80 1n8bA1 PRO 213 HA 0.00 0.25 0.51 -0.51 4.44 4.69 1n8bA1 PRO 213 HB2 0.09 -0.05 0.13 -0.04 2.28 2.41 1n8bA1 PRO 213 HB3 0.15 0.17 0.04 -0.04 2.02 2.34 1n8bA1 PRO 213 HG2 0.12 0.06 0.09 -0.04 2.03 2.26 1n8bA1 PRO 213 HG3 0.06 0.03 0.17 -0.04 2.03 2.25 1n8bA1 PRO 213 HD2 0.23 0.12 0.23 -0.04 3.68 4.21 1n8bA1 PRO 213 HD3 0.07 0.14 0.27 -0.04 3.65 4.08 1n8bA1 GLU 214 H 0.03 0.18 -0.09 -0.55 8.60 8.18 1n8bA1 GLU 214 HA -0.12 0.10 0.40 -0.75 4.29 3.92 1n8bA1 GLU 214 HB2 -0.02 0.05 0.11 -0.04 2.09 2.19 1n8bA1 GLU 214 HB3 -0.01 0.03 -0.00 -0.04 1.99 1.96 1n8bA1 GLU 214 HG2 -0.05 0.06 0.01 -0.04 2.34 2.32 1n8bA1 GLU 214 HG3 -0.06 -0.04 0.03 -0.04 2.34 2.23 1n8bA1 GLU 215 H -0.01 0.15 -0.20 -0.55 8.60 7.99 1n8bA1 GLU 215 HA 0.01 0.09 0.54 -0.75 4.29 4.18 1n8bA1 GLU 215 HB2 0.15 0.04 0.07 -0.04 2.09 2.31 1n8bA1 GLU 215 HB3 0.08 0.01 0.07 -0.04 1.99 2.11 1n8bA1 GLU 215 HG2 -0.08 -0.06 0.14 -0.04 2.34 2.31 1n8bA1 GLU 215 HG3 -0.48 0.10 -0.15 -0.04 2.34 1.78 1n8bA1 LEU 216 H -0.21 0.42 -0.31 -0.55 8.37 7.72 1n8bA1 LEU 216 HA -0.23 0.05 0.36 -0.75 4.35 3.77 1n8bA1 LEU 216 HB2 -0.41 0.08 -0.06 -0.04 1.64 1.22 1n8bA1 LEU 216 HB3 -0.10 0.12 0.08 -0.04 1.64 1.70 1n8bA1 LEU 216 HG -0.22 -0.04 -0.03 -0.04 1.64 1.30 1n8bA1 LEU 216 HD13 -0.45 0.01 0.02 -0.04 0.93 0.47 1n8bA1 LEU 216 HD23 -0.96 -0.01 -0.07 -0.04 0.89 -0.19 1n8bA1 LYS 217 H -0.36 0.28 -0.32 -0.55 8.42 7.46 1n8bA1 LYS 217 HA -1.29 0.03 0.47 -0.75 4.32 2.78 1n8bA1 LYS 217 HB2 -1.27 0.02 0.04 -0.04 1.87 0.63 1n8bA1 LYS 217 HB3 -0.43 0.06 0.22 -0.04 1.79 1.60 1n8bA1 LYS 217 HG2 -0.34 0.02 -0.21 -0.04 1.46 0.89 1n8bA1 LYS 217 HG3 -0.80 -0.04 -0.03 -0.04 1.46 0.55 1n8bA1 LYS 217 HD2 -0.16 -0.00 -0.05 -0.04 1.69 1.44 1n8bA1 LYS 217 HD3 -0.16 -0.00 -0.01 -0.04 1.68 1.46 1n8bA1 LYS 217 HE2 -0.05 -0.00 -0.05 -0.04 2.99 2.85 1n8bA1 LYS 217 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.94 1n8bA1 GLU 218 H -0.18 0.92 0.18 -0.55 8.60 8.97 1n8bA1 GLU 218 HA -0.07 -0.05 0.33 -0.75 4.29 3.74 1n8bA1 GLU 218 HB2 -0.04 0.20 0.22 -0.04 2.09 2.43 1n8bA1 GLU 218 HB3 0.02 0.04 0.02 -0.04 1.99 2.03 1n8bA1 GLU 218 HG2 0.01 -0.04 0.00 -0.04 2.34 2.27 1n8bA1 GLU 218 HG3 -0.01 -0.02 0.06 -0.04 2.34 2.33 1n8bA1 ASP 219 H 0.03 0.25 -0.95 -0.55 8.40 7.18 1n8bA1 ASP 219 HA 0.05 0.06 0.56 -0.75 4.63 4.54 1n8bA1 ASP 219 HB2 0.04 0.15 -0.14 -0.04 2.71 2.72 1n8bA1 ASP 219 HB3 0.12 0.01 -0.05 -0.04 2.70 2.75 1n8bA1 PRO 220 HA 0.33 0.17 0.47 -0.51 4.44 4.90 1n8bA1 PRO 220 HB2 0.14 -0.17 0.10 -0.04 2.28 2.31 1n8bA1 PRO 220 HB3 0.32 0.11 -0.14 -0.04 2.02 2.27 1n8bA1 PRO 220 HG2 0.12 -0.01 0.10 -0.04 2.03 2.20 1n8bA1 PRO 220 HG3 0.23 0.30 0.23 -0.04 2.03 2.75 1n8bA1 PRO 220 HD2 0.05 -0.02 0.16 -0.04 3.68 3.83 1n8bA1 PRO 220 HD3 0.01 0.65 -0.01 -0.04 3.65 4.26 1n8bA1 THR 221 H 0.11 0.25 0.04 -0.55 8.28 8.13 1n8bA1 THR 221 HA 0.13 -0.14 0.40 -0.75 4.39 4.02 1n8bA1 THR 221 HB 0.05 0.03 0.13 -0.04 4.32 4.49 1n8bA1 THR 221 HG23 0.03 0.03 -0.02 -0.04 1.22 1.22 1n8bA1 ARG 222 H 0.07 0.14 -0.59 -0.55 8.46 7.53 1n8bA1 ARG 222 HA -0.10 -0.00 0.34 -0.75 4.34 3.82 1n8bA1 ARG 222 HB2 -0.07 -0.08 0.06 -0.04 1.90 1.77 1n8bA1 ARG 222 HB3 -0.04 0.40 0.11 -0.04 1.80 2.23 1n8bA1 ARG 222 HG2 -0.77 0.01 -0.16 -0.04 1.67 0.70 1n8bA1 ARG 222 HG3 -0.29 -0.08 0.06 -0.04 1.67 1.31 1n8bA1 ARG 222 HD2 -0.11 -0.01 0.00 -0.04 3.22 3.06 1n8bA1 ARG 222 HD3 -0.31 0.09 -0.04 -0.04 3.22 2.93 1n8bA1 TRP 223 H 0.31 0.56 -0.07 -0.55 7.97 8.22 1n8bA1 TRP 223 HA 0.11 0.25 0.86 -0.75 4.62 5.09 1n8bA1 TRP 223 HB2 0.10 0.01 0.17 -0.04 3.23 3.46 1n8bA1 TRP 223 HB3 0.16 0.00 0.26 -0.04 3.23 3.61 1n8bA1 TRP 223 HD1 0.01 0.26 0.03 -0.04 7.22 7.48 1n8bA1 TRP 223 HE1 -0.02 0.00 -0.08 -0.04 10.20 10.07 1n8bA1 TRP 223 HE3 0.21 0.24 0.18 -0.04 7.59 8.17 1n8bA1 TRP 223 HZ2 -0.03 -0.01 -0.04 -0.04 7.44 7.31 1n8bA1 TRP 223 HZ3 0.01 0.02 -0.06 -0.04 7.13 7.05 1n8bA1 TRP 223 HH2 -0.08 -0.01 -0.08 -0.04 7.19 6.98 1n8bA1 GLY 224 H 0.19 0.63 -0.35 -0.55 8.43 8.34 1n8bA1 GLY 224 HA2 0.19 0.00 0.35 -0.51 4.01 4.05 1n8bA1 GLY 224 HA3 0.31 0.04 0.40 -0.51 4.01 4.24 1n8bA1 TYR 225 H 0.41 0.38 -0.31 -0.55 8.29 8.22 1n8bA1 TYR 225 HA 0.27 0.25 0.70 -0.75 4.56 5.03 1n8bA1 TYR 225 HB2 0.30 0.08 -0.09 -0.04 3.06 3.31 1n8bA1 TYR 225 HB3 0.25 -0.00 0.01 -0.04 2.98 3.19 1n8bA1 TYR 225 HD2 0.22 0.13 0.01 -0.04 7.15 7.47 1n8bA1 TYR 225 HE2 0.03 -0.03 -0.06 -0.04 6.85 6.75 1n8bA1 GLU 226 H 0.20 0.07 -0.34 -0.55 8.60 7.98 1n8bA1 GLU 226 HA 0.10 0.09 0.38 -0.75 4.29 4.11 1n8bA1 GLU 226 HB2 0.05 0.09 -0.02 -0.04 2.09 2.17 1n8bA1 GLU 226 HB3 0.08 -0.12 0.10 -0.04 1.99 2.01 1n8bA1 GLU 226 HG2 0.13 -0.05 -0.04 -0.04 2.34 2.34 1n8bA1 GLU 226 HG3 0.07 -0.10 0.05 -0.04 2.34 2.31 1n8bA1 ASP 227 H 0.07 0.09 -0.07 -0.55 8.40 7.94 1n8bA1 ASP 227 HA 0.04 0.04 0.34 -0.75 4.63 4.30 1n8bA1 ASP 227 HB2 0.04 0.04 -0.04 -0.04 2.71 2.71 1n8bA1 ASP 227 HB3 0.03 0.06 -0.00 -0.04 2.70 2.75 1n8bA1 ASN 228 H 0.00 -0.04 -0.83 -0.55 8.53 7.12 1n8bA1 ASN 228 HA -0.03 0.01 0.28 -0.75 4.76 4.27 1n8bA1 ASN 228 HB2 -0.57 0.04 0.04 -0.04 2.88 2.35 1n8bA1 ASN 228 HB3 -0.29 0.31 0.04 -0.04 2.79 2.81 1n8bA1 ASN 228 HD21 -0.15 -0.12 0.06 -0.04 7.03 6.78 1n8bA1 ASN 228 HD22 -0.24 0.24 0.09 -0.04 7.74 7.79 1n8bA1 LEU 229 H 0.02 0.02 0.26 -0.55 8.37 8.13 1n8bA1 LEU 229 HA 0.27 0.27 0.96 -0.75 4.35 5.10 1n8bA1 LEU 229 HB2 -0.00 0.00 0.08 -0.04 1.64 1.68 1n8bA1 LEU 229 HB3 -0.04 -0.06 0.10 -0.04 1.64 1.59 1n8bA1 LEU 229 HG 0.04 -0.08 0.02 -0.04 1.64 1.57 1n8bA1 LEU 229 HD13 0.16 0.05 0.01 -0.04 0.93 1.10 1n8bA1 LEU 229 HD23 0.06 0.05 -0.02 -0.04 0.89 0.94 1n8bA1 THR 230 H -0.03 0.11 0.18 -0.55 8.28 8.00 1n8bA1 THR 230 HA -0.11 0.12 0.38 -0.75 4.39 4.03 1n8bA1 THR 230 HB 0.01 -0.05 0.11 -0.04 4.32 4.34 1n8bA1 THR 230 HG23 0.00 0.04 0.10 -0.04 1.22 1.32 1n8bA1 TRP 231 H 0.11 0.21 -0.69 -0.55 7.97 7.05 1n8bA1 TRP 231 HA -0.29 -0.20 0.38 -0.75 4.62 3.76 1n8bA1 TRP 231 HB2 -0.86 0.01 0.04 -0.04 3.23 2.38 1n8bA1 TRP 231 HB3 -0.43 0.07 -0.03 -0.04 3.23 2.80 1n8bA1 TRP 231 HD1 -0.12 0.03 -0.35 -0.04 7.22 6.74 1n8bA1 TRP 231 HE1 -0.02 0.07 0.08 -0.04 10.20 10.29 1n8bA1 TRP 231 HE3 -0.08 -0.06 -0.14 -0.04 7.59 7.27 1n8bA1 TRP 231 HZ2 0.01 0.00 -0.00 -0.04 7.44 7.41 1n8bA1 TRP 231 HZ3 0.05 -0.01 -0.05 -0.04 7.13 7.08 1n8bA1 TRP 231 HH2 0.03 -0.02 -0.02 -0.04 7.19 7.14 1n8bA1 GLN 232 H -0.93 0.58 -0.37 -0.55 8.47 7.20 1n8bA1 GLN 232 HA -1.18 0.10 0.46 -0.75 4.36 2.98 1n8bA1 GLN 232 HB2 -0.56 0.05 0.08 -0.04 2.15 1.67 1n8bA1 GLN 232 HB3 -0.60 -0.04 0.17 -0.04 2.02 1.52 1n8bA1 GLN 232 HG2 -1.68 -0.03 0.04 -0.04 2.40 0.69 1n8bA1 GLN 232 HG3 -2.20 -0.02 0.08 -0.04 2.39 0.21 1n8bA1 GLN 232 HE21 -0.03 -0.03 0.04 -0.04 6.97 6.92 1n8bA1 GLN 232 HE22 -0.11 -0.02 0.04 -0.04 7.69 7.56 1n8bA1 GLN 233 H -0.25 0.07 -0.77 -0.55 8.47 6.98 1n8bA1 GLN 233 HA -0.12 0.14 0.61 -0.75 4.36 4.24 1n8bA1 GLN 233 HB2 -0.08 -0.00 -0.02 -0.04 2.15 2.01 1n8bA1 GLN 233 HB3 -0.13 0.09 -0.06 -0.04 2.02 1.88 1n8bA1 GLN 233 HG2 -0.18 -0.06 -0.15 -0.04 2.40 1.97 1n8bA1 GLN 233 HG3 -0.10 -0.04 0.26 -0.04 2.39 2.46 1n8bA1 GLN 233 HE21 -0.04 0.01 -0.00 -0.04 6.97 6.90 1n8bA1 GLN 233 HE22 -0.06 -0.09 0.04 -0.04 7.69 7.54 1n8bA1 ASP 234 H -0.06 0.53 0.25 -0.55 8.40 8.57 1n8bA1 ASP 234 HA -0.01 0.14 0.45 -0.75 4.63 4.47 1n8bA1 ASP 234 HB2 0.06 0.05 0.09 -0.04 2.71 2.87 1n8bA1 ASP 234 HB3 0.02 0.02 0.10 -0.04 2.70 2.80 1n8bA1 ASP 235 H -0.02 0.06 -0.45 -0.55 8.40 7.44 1n8bA1 ASP 235 HA 0.05 0.13 0.34 -0.75 4.63 4.40 1n8bA1 ASP 235 HB2 0.09 0.08 -0.09 -0.04 2.71 2.75 1n8bA1 ASP 235 HB3 0.12 0.09 -0.12 -0.04 2.70 2.74 1n8bA1 PHE 236 H -0.16 0.03 -0.11 -0.55 8.34 7.55 1n8bA1 PHE 236 HA 0.17 0.01 0.19 -0.75 4.62 4.23 1n8bA1 PHE 236 HB2 0.07 0.17 -0.13 -0.04 3.15 3.23 1n8bA1 PHE 236 HB3 -0.03 0.01 0.19 -0.04 3.06 3.18 1n8bA1 PHE 236 HD2 0.12 0.03 -0.27 -0.04 7.28 7.12 1n8bA1 PHE 236 HE2 0.13 0.06 -0.05 -0.04 7.38 7.48 1n8bA1 PHE 236 HZ -0.14 0.03 -0.02 -0.04 7.32 7.16 1n8bA1 GLY 237 H 0.16 0.19 -0.82 -0.55 8.43 7.41 1n8bA1 GLY 237 HA2 0.19 0.09 0.55 -0.51 4.01 4.34 1n8bA1 GLY 237 HA3 0.30 0.14 0.33 -0.51 4.01 4.27 1n8bA1 LEU 238 H -0.08 0.51 -0.31 -0.55 8.37 7.94 1n8bA1 LEU 238 HA -0.01 0.06 0.37 -0.75 4.35 4.03 1n8bA1 LEU 238 HB2 -0.40 -0.00 -0.05 -0.04 1.64 1.15 1n8bA1 LEU 238 HB3 -0.43 0.10 0.01 -0.04 1.64 1.28 1n8bA1 LEU 238 HG -0.44 0.01 -0.23 -0.04 1.64 0.94 1n8bA1 LEU 238 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.89 1n8bA1 LEU 238 HD23 -0.98 0.02 -0.09 -0.04 0.89 -0.20 1n8bA1 ILE 239 H -0.25 0.20 -0.05 -0.55 8.25 7.60 1n8bA1 ILE 239 HA -0.28 0.10 0.24 -0.75 4.18 3.48 1n8bA1 ILE 239 HB -0.37 0.07 0.01 -0.04 1.89 1.55 1n8bA1 ILE 239 HG12 -0.24 -0.07 0.06 -0.04 1.49 1.20 1n8bA1 ILE 239 HG13 -0.68 -0.01 -0.15 -0.04 1.21 0.33 1n8bA1 ILE 239 HG23 -0.49 0.06 0.00 -0.04 0.93 0.45 1n8bA1 ILE 239 HD13 -0.11 0.02 0.01 -0.04 0.88 0.76 1n8bA1 TYR 240 H -0.04 0.15 -0.81 -0.55 8.29 7.03 1n8bA1 TYR 240 HA -0.01 0.06 0.56 -0.75 4.56 4.42 1n8bA1 TYR 240 HB2 0.01 0.26 0.12 -0.04 3.06 3.41 1n8bA1 TYR 240 HB3 0.02 -0.04 0.00 -0.04 2.98 2.91 1n8bA1 TYR 240 HD2 0.02 -0.04 0.05 -0.04 7.15 7.14 1n8bA1 TYR 240 HE2 0.03 0.04 -0.03 -0.04 6.85 6.86 1n8bA1 ARG 241 H 0.09 0.34 0.04 -0.55 8.46 8.38 1n8bA1 ARG 241 HA 0.09 0.00 0.39 -0.75 4.34 4.06 1n8bA1 ARG 241 HB2 0.06 0.11 0.14 -0.04 1.90 2.17 1n8bA1 ARG 241 HB3 0.08 -0.00 0.05 -0.04 1.80 1.89 1n8bA1 ARG 241 HG2 0.08 -0.05 0.03 -0.04 1.67 1.69 1n8bA1 ARG 241 HG3 0.11 0.08 0.11 -0.04 1.67 1.93 1n8bA1 ARG 241 HD2 0.11 -0.11 -0.05 -0.04 3.22 3.12 1n8bA1 ARG 241 HD3 0.13 -0.04 -0.09 -0.04 3.22 3.18 1n8bA1 VAL 242 H -0.01 0.25 -0.38 -0.55 8.24 7.55 1n8bA1 VAL 242 HA 0.06 0.25 0.80 -0.75 4.13 4.49 1n8bA1 VAL 242 HB 0.05 0.03 0.04 -0.04 2.12 2.20 1n8bA1 VAL 242 HG13 0.07 0.00 -0.16 -0.04 0.97 0.85 1n8bA1 VAL 242 HG23 -0.09 0.00 -0.22 -0.04 0.95 0.60 1n8bA1 LYS 243 H 0.03 0.32 -0.44 -0.55 8.42 7.79 1n8bA1 LYS 243 HA 0.04 -0.03 0.26 -0.75 4.32 3.83 1n8bA1 LYS 243 HB2 0.05 0.25 0.03 -0.04 1.87 2.16 1n8bA1 LYS 243 HB3 0.05 -0.10 0.17 -0.04 1.79 1.87 1n8bA1 LYS 243 HG2 0.07 -0.13 -0.03 -0.04 1.46 1.33 1n8bA1 LYS 243 HG3 0.06 0.09 -0.30 -0.04 1.46 1.28 1n8bA1 LYS 243 HD2 0.06 0.10 -0.07 -0.04 1.69 1.74 1n8bA1 LYS 243 HD3 0.06 -0.08 -0.00 -0.04 1.68 1.62 1n8bA1 LYS 243 HE2 0.06 0.09 -0.03 -0.04 2.99 3.07 1n8bA1 LYS 243 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 1n8bA1 ALA 244 H -0.09 0.50 -0.01 -0.55 8.40 8.25 1n8bA1 ALA 244 HA -0.06 0.12 0.59 -0.75 4.34 4.24 1n8bA1 ALA 244 HB3 -0.22 -0.01 -0.01 -0.04 1.41 1.13 1n8bA1 ASN 245 H -0.01 0.17 0.29 -0.55 8.53 8.43 1n8bA1 ASN 245 HA -0.04 0.14 0.71 -0.75 4.76 4.82 1n8bA1 ASN 245 HB2 0.12 -0.10 0.12 -0.04 2.88 2.98 1n8bA1 ASN 245 HB3 0.04 -0.05 -0.21 -0.04 2.79 2.53 1n8bA1 ASN 245 HD21 0.06 -0.00 0.04 -0.04 7.03 7.09 1n8bA1 ASN 245 HD22 0.05 -0.06 -0.07 -0.04 7.74 7.63 1n8bA1 THR 246 H -0.03 0.15 0.28 -0.55 8.28 8.13 1n8bA1 THR 246 HA 0.15 0.43 1.26 -0.75 4.39 5.47 1n8bA1 THR 246 HB -0.15 0.22 0.15 -0.04 4.32 4.50 1n8bA1 THR 246 HG23 -0.14 0.01 -0.11 -0.04 1.22 0.94 1n8bA1 ILE 247 H 0.16 0.55 0.42 -0.55 8.25 8.82 1n8bA1 ILE 247 HA -0.09 0.29 0.98 -0.75 4.18 4.61 1n8bA1 ILE 247 HB 0.27 -0.04 0.04 -0.04 1.89 2.12 1n8bA1 ILE 247 HG12 0.24 0.01 -0.23 -0.04 1.49 1.47 1n8bA1 ILE 247 HG13 0.23 -0.03 -0.32 -0.04 1.21 1.05 1n8bA1 ILE 247 HG23 -0.05 -0.02 -0.28 -0.04 0.93 0.54 1n8bA1 ILE 247 HD13 0.37 0.02 -0.10 -0.04 0.88 1.12 1n8bA1 ARG 248 H -0.13 0.54 0.33 -0.55 8.46 8.65 1n8bA1 ARG 248 HA -0.03 0.30 1.11 -0.75 4.34 4.97 1n8bA1 ARG 248 HB2 -0.19 -0.07 -0.12 -0.04 1.90 1.48 1n8bA1 ARG 248 HB3 -0.11 0.00 0.04 -0.04 1.80 1.70 1n8bA1 ARG 248 HG2 -0.02 0.11 -0.23 -0.04 1.67 1.49 1n8bA1 ARG 248 HG3 -0.03 -0.06 -0.07 -0.04 1.67 1.47 1n8bA1 ARG 248 HD2 -0.06 -0.09 -0.16 -0.04 3.22 2.86 1n8bA1 ARG 248 HD3 -0.02 0.11 -0.14 -0.04 3.22 3.13 1n8bA1 PHE 249 H 0.17 0.60 0.36 -0.55 8.34 8.92 1n8bA1 PHE 249 HA -0.08 0.22 0.77 -0.75 4.62 4.78 1n8bA1 PHE 249 HB2 -0.23 -0.18 0.19 -0.04 3.15 2.89 1n8bA1 PHE 249 HB3 -0.14 0.05 -0.13 -0.04 3.06 2.80 1n8bA1 PHE 249 HD2 -0.31 0.10 -0.20 -0.04 7.28 6.83 1n8bA1 PHE 249 HE2 -0.60 -0.01 -0.22 -0.04 7.38 6.51 1n8bA1 PHE 249 HZ 0.18 -0.02 -0.19 -0.04 7.32 7.26 1n8bA1 LYS 250 H -0.03 0.63 0.23 -0.55 8.42 8.70 1n8bA1 LYS 250 HA -0.09 0.16 0.88 -0.75 4.32 4.52 1n8bA1 LYS 250 HB2 -0.03 0.03 -0.09 -0.04 1.87 1.74 1n8bA1 LYS 250 HB3 -0.02 0.03 0.21 -0.04 1.79 1.97 1n8bA1 LYS 250 HG2 -0.09 -0.09 -0.14 -0.04 1.46 1.10 1n8bA1 LYS 250 HG3 -0.15 -0.00 0.01 -0.04 1.46 1.27 1n8bA1 LYS 250 HD2 0.01 0.16 -0.04 -0.04 1.69 1.78 1n8bA1 LYS 250 HD3 0.04 -0.06 -0.08 -0.04 1.68 1.53 1n8bA1 LYS 250 HE2 0.09 -0.02 -0.04 -0.04 2.99 2.98 1n8bA1 LYS 250 HE3 0.10 0.01 -0.07 -0.04 2.99 2.99 1n8bA1 ALA 251 H -0.18 0.56 0.22 -0.55 8.40 8.45 1n8bA1 ALA 251 HA -0.03 0.13 0.77 -0.75 4.34 4.46 1n8bA1 ALA 251 HB3 0.04 0.01 -0.05 -0.04 1.41 1.36 1n8bA1 TYR 252 H 0.15 0.20 0.14 -0.55 8.29 8.23 1n8bA1 TYR 252 HA 0.01 0.36 1.07 -0.75 4.56 5.24 1n8bA1 TYR 252 HB2 0.02 -0.02 0.03 -0.04 3.06 3.05 1n8bA1 TYR 252 HB3 0.01 -0.05 -0.16 -0.04 2.98 2.75 1n8bA1 TYR 252 HD2 0.02 -0.02 -0.26 -0.04 7.15 6.84 1n8bA1 TYR 252 HE2 0.02 0.02 -0.13 -0.04 6.85 6.72 1n8bA1 LEU 253 H 0.04 0.49 0.22 -0.55 8.37 8.57 1n8bA1 LEU 253 HA -0.03 0.14 0.78 -0.75 4.35 4.49 1n8bA1 LEU 253 HB2 -0.23 0.03 0.17 -0.04 1.64 1.57 1n8bA1 LEU 253 HB3 -0.52 0.03 -0.08 -0.04 1.64 1.03 1n8bA1 LEU 253 HG -0.18 0.00 -0.16 -0.04 1.64 1.25 1n8bA1 LEU 253 HD13 -0.92 0.01 -0.11 -0.04 0.93 -0.12 1n8bA1 LEU 253 HD23 -0.38 0.01 -0.11 -0.04 0.89 0.37 1n8bA1 ASP 254 H 0.13 0.23 0.07 -0.55 8.40 8.29 1n8bA1 ASP 254 HA 0.04 0.18 0.83 -0.75 4.63 4.92 1n8bA1 ASP 254 HB2 0.39 0.04 0.08 -0.04 2.71 3.18 1n8bA1 ASP 254 HB3 0.06 -0.09 -0.07 -0.04 2.70 2.55 1n8bA1 SER 255 H -0.00 0.38 0.19 -0.55 8.46 8.48 1n8bA1 SER 255 HA 0.10 0.07 0.32 -0.75 4.49 4.23 1n8bA1 SER 255 HB2 -0.02 0.19 0.25 -0.04 3.95 4.33 1n8bA1 SER 255 HB3 0.02 0.03 0.02 -0.04 3.93 3.96 1n8bA1 VAL 256 H -0.12 0.08 -0.14 -0.55 8.24 7.52 1n8bA1 VAL 256 HA -0.18 0.04 0.20 -0.75 4.13 3.44 1n8bA1 VAL 256 HB -0.52 0.02 -0.05 -0.04 2.12 1.52 1n8bA1 VAL 256 HG13 -0.17 0.00 -0.01 -0.04 0.97 0.75 1n8bA1 VAL 256 HG23 -0.73 -0.01 -0.15 -0.04 0.95 0.02 1n8bA1 TYR 257 H -0.23 0.30 -0.72 -0.55 8.29 7.09 1n8bA1 TYR 257 HA -0.38 0.10 0.74 -0.75 4.56 4.26 1n8bA1 TYR 257 HB2 -1.08 0.12 -0.00 -0.04 3.06 2.05 1n8bA1 TYR 257 HB3 -1.68 -0.04 0.11 -0.04 2.98 1.33 1n8bA1 TYR 257 HD2 -0.31 0.06 -0.02 -0.04 7.15 6.84 1n8bA1 TYR 257 HE2 -0.08 -0.02 -0.05 -0.04 6.85 6.66 1n8bA1 PHE 258 H -0.01 1.19 -0.04 -0.55 8.34 8.93 1n8bA1 PHE 258 HA 0.10 0.09 0.77 -0.75 4.62 4.82 1n8bA1 PHE 258 HB2 0.10 0.06 0.11 -0.04 3.15 3.37 1n8bA1 PHE 258 HB3 0.19 -0.11 0.15 -0.04 3.06 3.26 1n8bA1 PHE 258 HD2 0.08 0.08 -0.01 -0.04 7.28 7.39 1n8bA1 PHE 258 HE2 0.12 0.03 0.02 -0.04 7.38 7.52 1n8bA1 PHE 258 HZ 0.29 -0.00 -0.13 -0.04 7.32 7.44 1n8bA1 PRO 259 HA 0.03 0.09 0.30 -0.51 4.44 4.35 1n8bA1 PRO 259 HB2 0.02 0.02 -0.01 -0.04 2.28 2.27 1n8bA1 PRO 259 HB3 -0.00 0.03 0.08 -0.04 2.02 2.08 1n8bA1 PRO 259 HG2 0.05 -0.12 0.04 -0.04 2.03 1.96 1n8bA1 PRO 259 HG3 0.02 0.04 0.03 -0.04 2.03 2.07 1n8bA1 PRO 259 HD2 0.02 0.18 -0.23 -0.04 3.68 3.61 1n8bA1 PRO 259 HD3 -0.04 0.28 -0.11 -0.04 3.65 3.73 1n8bA1 GLU 260 H 0.10 0.05 -0.24 -0.55 8.60 7.96 1n8bA1 GLU 260 HA 0.05 0.01 0.36 -0.75 4.29 3.96 1n8bA1 GLU 260 HB2 0.06 0.01 0.05 -0.04 2.09 2.17 1n8bA1 GLU 260 HB3 0.07 -0.03 0.11 -0.04 1.99 2.10 1n8bA1 GLU 260 HG2 0.13 -0.25 0.15 -0.04 2.34 2.34 1n8bA1 GLU 260 HG3 0.11 0.05 0.09 -0.04 2.34 2.54 1n8bA1 ALA 261 H 0.15 0.09 -0.04 -0.55 8.40 8.06 1n8bA1 ALA 261 HA 0.08 -0.06 0.33 -0.75 4.34 3.93 1n8bA1 ALA 261 HB3 0.16 0.02 0.11 -0.04 1.41 1.66 1n8bA1 ALA 262 H 0.08 0.49 -0.79 -0.55 8.40 7.64 1n8bA1 ALA 262 HA 0.05 0.00 1.05 -0.75 4.34 4.69 1n8bA1 ALA 262 HB3 0.04 -0.04 -0.09 -0.04 1.41 1.28 1n8bA1 LEU 263 H 0.03 0.28 0.20 -0.55 8.37 8.33 1n8bA1 LEU 263 HA 0.01 0.11 0.49 -0.75 4.35 4.21 1n8bA1 LEU 263 HB2 0.02 -0.06 -0.14 -0.04 1.64 1.42 1n8bA1 LEU 263 HB3 0.01 -0.05 0.09 -0.04 1.64 1.65 1n8bA1 LEU 263 HG 0.03 0.37 -0.46 -0.04 1.64 1.54 1n8bA1 LEU 263 HD13 0.02 -0.04 -0.04 -0.04 0.93 0.82 1n8bA1 LEU 263 HD23 0.01 -0.04 0.15 -0.04 0.89 0.97 1n8bA1 PRO 264 HA 0.01 0.00 0.39 -0.51 4.44 4.33 1n8bA1 PRO 264 HB2 0.01 0.04 0.03 -0.04 2.28 2.31 1n8bA1 PRO 264 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1n8bA1 PRO 264 HG2 0.00 0.05 0.09 -0.04 2.03 2.12 1n8bA1 PRO 264 HG3 0.00 0.01 0.11 -0.04 2.03 2.11 1n8bA1 PRO 264 HD2 0.01 0.14 0.18 -0.04 3.68 3.97 1n8bA1 PRO 264 HD3 0.01 0.14 0.19 -0.04 3.65 3.94 1n8bA1 GLY 265 H 0.01 0.01 -0.82 -0.55 8.43 7.08 1n8bA1 GLY 265 HA2 0.01 0.14 0.73 -0.51 4.01 4.38 1n8bA1 GLY 265 HA3 0.01 -0.03 0.31 -0.51 4.01 3.79 1n8bA1 ASN 266 H 0.02 0.13 0.06 -0.55 8.53 8.20 1n8bA1 ASN 266 HA 0.02 0.22 0.86 -0.75 4.76 5.10 1n8bA1 ASN 266 HB2 0.04 -0.02 0.26 -0.04 2.88 3.11 1n8bA1 ASN 266 HB3 0.03 -0.04 0.10 -0.04 2.79 2.84 1n8bA1 ASN 266 HD21 0.07 -0.32 0.12 -0.04 7.03 6.86 1n8bA1 ASN 266 HD22 0.07 0.92 0.40 -0.04 7.74 9.09 1n8bA1 LYS 267 H 0.02 0.16 0.21 -0.55 8.42 8.26 1n8bA1 LYS 267 HA -0.01 0.16 0.83 -0.75 4.32 4.54 1n8bA1 LYS 267 HB2 -0.03 0.45 0.07 -0.04 1.87 2.32 1n8bA1 LYS 267 HB3 -0.02 -0.05 0.06 -0.04 1.79 1.73 1n8bA1 LYS 267 HG2 0.01 0.01 0.14 -0.04 1.46 1.58 1n8bA1 LYS 267 HG3 -0.01 -0.07 -0.10 -0.04 1.46 1.24 1n8bA1 LYS 267 HD2 0.00 -0.11 -0.16 -0.04 1.69 1.39 1n8bA1 LYS 267 HD3 0.01 0.02 0.01 -0.04 1.68 1.67 1n8bA1 LYS 267 HE2 -0.01 -0.04 -0.06 -0.04 2.99 2.85 1n8bA1 LYS 267 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.90 1n8bA1 GLY 268 H 0.05 0.00 0.09 -0.55 8.43 8.03 1n8bA1 GLY 268 HA2 0.13 -0.06 0.33 -0.51 4.01 3.90 1n8bA1 GLY 268 HA3 0.04 0.07 0.49 -0.51 4.01 4.10 1n8bA1 PHE 269 H -0.02 0.08 0.25 -0.55 8.34 8.09 1n8bA1 PHE 269 HA -0.02 0.39 0.55 -0.75 4.62 4.78 1n8bA1 PHE 269 HB2 0.15 -0.03 0.07 -0.04 3.15 3.30 1n8bA1 PHE 269 HB3 0.14 -0.01 -0.27 -0.04 3.06 2.88 1n8bA1 PHE 269 HD2 0.07 0.06 -0.04 -0.04 7.28 7.34 1n8bA1 PHE 269 HE2 0.02 -0.01 -0.13 -0.04 7.38 7.23 1n8bA1 PHE 269 HZ -0.01 -0.01 -0.10 -0.04 7.32 7.15 1n8bA1 ARG 270 H -0.05 0.61 0.44 -0.55 8.46 8.91 1n8bA1 ARG 270 HA -0.12 0.26 0.91 -0.75 4.34 4.64 1n8bA1 ARG 270 HB2 -0.66 -0.03 0.05 -0.04 1.90 1.21 1n8bA1 ARG 270 HB3 0.41 0.18 0.21 -0.04 1.80 2.57 1n8bA1 ARG 270 HG2 -0.08 -0.01 -0.26 -0.04 1.67 1.27 1n8bA1 ARG 270 HG3 -0.23 -0.08 -0.43 -0.04 1.67 0.89 1n8bA1 ARG 270 HD2 -0.86 0.17 -0.22 -0.04 3.22 2.27 1n8bA1 ARG 270 HD3 -1.15 -0.17 -0.03 -0.04 3.22 1.83 1n8bA1 GLN 271 H 0.17 0.31 0.27 -0.55 8.47 8.68 1n8bA1 GLN 271 HA 0.21 0.41 1.31 -0.75 4.36 5.53 1n8bA1 GLN 271 HB2 0.07 -0.13 -0.06 -0.04 2.15 1.98 1n8bA1 GLN 271 HB3 0.11 0.01 -0.02 -0.04 2.02 2.08 1n8bA1 GLN 271 HG2 0.40 0.12 -0.12 -0.04 2.40 2.76 1n8bA1 GLN 271 HG3 -0.10 -0.04 -0.30 -0.04 2.39 1.92 1n8bA1 GLN 271 HE21 0.01 -0.01 -0.16 -0.04 6.97 6.76 1n8bA1 GLN 271 HE22 0.00 -0.04 -0.20 -0.04 7.69 7.41 1n8bA1 ILE 272 H 0.15 0.76 0.38 -0.55 8.25 8.99 1n8bA1 ILE 272 HA 0.19 0.41 0.99 -0.75 4.18 5.03 1n8bA1 ILE 272 HB 0.20 -0.03 -0.01 -0.04 1.89 2.01 1n8bA1 ILE 272 HG12 0.38 -0.05 -0.46 -0.04 1.49 1.31 1n8bA1 ILE 272 HG13 0.28 -0.01 -0.14 -0.04 1.21 1.31 1n8bA1 ILE 272 HG23 0.19 -0.00 -0.15 -0.04 0.93 0.93 1n8bA1 ILE 272 HD13 0.39 0.02 0.04 -0.04 0.88 1.29 1n8bA1 SER 273 H 0.11 0.51 0.35 -0.55 8.46 8.88 1n8bA1 SER 273 HA 0.22 0.11 0.39 -0.75 4.49 4.45 1n8bA1 SER 273 HB2 0.06 0.19 0.29 -0.04 3.95 4.45 1n8bA1 SER 273 HB3 0.03 -0.02 -0.06 -0.04 3.93 3.84 1n8bA1 ILE 274 H 0.23 0.59 0.29 -0.55 8.25 8.80 1n8bA1 ILE 274 HA 0.13 0.33 1.11 -0.75 4.18 4.99 1n8bA1 ILE 274 HB 0.29 -0.09 0.06 -0.04 1.89 2.11 1n8bA1 ILE 274 HG12 -0.01 0.13 -0.11 -0.04 1.49 1.46 1n8bA1 ILE 274 HG13 0.04 -0.08 -0.40 -0.04 1.21 0.73 1n8bA1 ILE 274 HG23 0.25 0.03 -0.21 -0.04 0.93 0.96 1n8bA1 ILE 274 HD13 -0.57 0.00 -0.18 -0.04 0.88 0.09 1n8bA1 ILE 275 H 0.15 0.42 0.16 -0.55 8.25 8.44 1n8bA1 ILE 275 HA 0.16 0.21 0.78 -0.75 4.18 4.58 1n8bA1 ILE 275 HB 0.11 -0.03 -0.00 -0.04 1.89 1.93 1n8bA1 ILE 275 HG12 0.15 -0.01 -0.27 -0.04 1.49 1.31 1n8bA1 ILE 275 HG13 -0.00 -0.11 -0.39 -0.04 1.21 0.67 1n8bA1 ILE 275 HG23 0.23 0.00 -0.32 -0.04 0.93 0.80 1n8bA1 ILE 275 HD13 -0.30 0.03 -0.18 -0.04 0.88 0.38 1n8bA1 THR 276 H 0.16 0.66 0.34 -0.55 8.28 8.88 1n8bA1 THR 276 HA 0.16 0.24 1.14 -0.75 4.39 5.18 1n8bA1 THR 276 HB 0.08 0.03 -0.00 -0.04 4.32 4.38 1n8bA1 THR 276 HG23 0.17 0.01 -0.05 -0.04 1.22 1.31 1n8bA1 ASN 277 H 0.17 0.89 0.40 -0.55 8.53 9.45 1n8bA1 ASN 277 HA 0.13 0.10 0.45 -0.75 4.76 4.69 1n8bA1 ASN 277 HB2 0.07 0.11 -0.10 -0.04 2.88 2.92 1n8bA1 ASN 277 HB3 0.06 -0.03 0.24 -0.04 2.79 3.02 1n8bA1 ASN 277 HD21 0.02 0.04 -0.02 -0.04 7.03 7.03 1n8bA1 ASN 277 HD22 0.06 -0.05 -0.30 -0.04 7.74 7.41 1n8bA1 PRO 278 HA 0.08 -0.00 -0.07 -0.51 4.44 3.93 1n8bA1 PRO 278 HB2 -0.02 0.08 -0.13 -0.04 2.28 2.18 1n8bA1 PRO 278 HB3 0.16 0.12 -0.17 -0.04 2.02 2.08 1n8bA1 PRO 278 HG2 -0.23 0.00 -0.16 -0.04 2.03 1.60 1n8bA1 PRO 278 HG3 -0.18 0.01 -0.16 -0.04 2.03 1.65 1n8bA1 PRO 278 HD2 0.27 0.14 0.09 -0.04 3.68 4.14 1n8bA1 PRO 278 HD3 0.19 0.08 -0.41 -0.04 3.65 3.47 1n8bA1 LEU 279 H -0.03 0.18 0.12 -0.55 8.37 8.10 1n8bA1 LEU 279 HA -0.05 0.14 0.95 -0.75 4.35 4.64 1n8bA1 LEU 279 HB2 -0.06 0.11 -0.01 -0.04 1.64 1.64 1n8bA1 LEU 279 HB3 -0.03 -0.07 -0.05 -0.04 1.64 1.45 1n8bA1 LEU 279 HG -0.03 -0.04 0.02 -0.04 1.64 1.55 1n8bA1 LEU 279 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1n8bA1 LEU 279 HD23 0.01 -0.08 -0.42 -0.04 0.89 0.36 1n8bA1 GLU 280 H -0.08 0.44 0.22 -0.55 8.60 8.64 1n8bA1 GLU 280 HA -0.26 0.14 0.77 -0.75 4.29 4.18 1n8bA1 GLU 280 HB2 -0.04 -0.00 0.12 -0.04 2.09 2.13 1n8bA1 GLU 280 HB3 -0.04 0.06 0.21 -0.04 1.99 2.18 1n8bA1 GLU 280 HG2 -0.29 0.01 0.02 -0.04 2.34 2.03 1n8bA1 GLU 280 HG3 -0.09 0.01 0.01 -0.04 2.34 2.23 1n8bA1 ALA 281 H -0.06 0.68 0.13 -0.55 8.40 8.59 1n8bA1 ALA 281 HA -0.06 -0.01 0.22 -0.75 4.34 3.73 1n8bA1 ALA 281 HB3 -0.03 0.04 -0.05 -0.04 1.41 1.33 1n8bA1 LYS 282 H -0.05 0.13 0.11 -0.55 8.42 8.06 1n8bA1 LYS 282 HA -0.01 0.19 0.85 -0.75 4.32 4.59 1n8bA1 LYS 282 HB2 -0.04 -0.05 -0.14 -0.04 1.87 1.61 1n8bA1 LYS 282 HB3 -0.00 -0.05 -0.02 -0.04 1.79 1.68 1n8bA1 LYS 282 HG2 -0.01 0.05 -0.10 -0.04 1.46 1.36 1n8bA1 LYS 282 HG3 -0.04 0.03 -0.11 -0.04 1.46 1.30 1n8bA1 LYS 282 HD2 -0.02 -0.11 -0.12 -0.04 1.69 1.39 1n8bA1 LYS 282 HD3 -0.00 0.11 -0.11 -0.04 1.68 1.64 1n8bA1 LYS 282 HE2 -0.01 0.06 -0.21 -0.04 2.99 2.80 1n8bA1 LYS 282 HE3 -0.03 -0.09 -0.06 -0.04 2.99 2.76 1n8bA1 ALA 283 H 0.03 0.14 0.15 -0.55 8.40 8.17 1n8bA1 ALA 283 HA -0.06 0.11 0.50 -0.75 4.34 4.14 1n8bA1 ALA 283 HB3 0.17 -0.01 0.10 -0.04 1.41 1.63 1n8bA1 HIS 284 H 0.09 0.14 0.04 -0.55 8.41 8.13 1n8bA1 HIS 284 HA -0.01 0.24 0.61 -0.75 4.63 4.72 1n8bA1 HIS 284 HB2 -0.01 -0.08 0.00 -0.04 3.26 3.13 1n8bA1 HIS 284 HB3 -0.01 -0.00 0.05 -0.04 3.20 3.19 1n8bA1 HIS 284 HD2 -0.01 -0.03 0.03 -0.04 6.97 6.92 1n8bA1 HIS 284 HE1 -0.01 -0.04 -0.03 -0.04 7.75 7.63 1n8bA1 PRO 285 HA -0.01 0.11 0.35 -0.51 4.44 4.39 1n8bA1 PRO 285 HB2 0.02 -0.02 0.03 -0.04 2.28 2.27 1n8bA1 PRO 285 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 1n8bA1 PRO 285 HG2 -0.01 0.04 0.07 -0.04 2.03 2.09 1n8bA1 PRO 285 HG3 -0.03 0.08 0.06 -0.04 2.03 2.10 1n8bA1 PRO 285 HD2 0.06 0.09 0.18 -0.04 3.68 3.97 1n8bA1 PRO 285 HD3 -0.05 0.21 0.16 -0.04 3.65 3.92 1n8bA1 ASN 286 H 0.05 -0.00 -0.35 -0.55 8.53 7.69 1n8bA1 ASN 286 HA 0.01 0.23 0.78 -0.75 4.76 5.02 1n8bA1 ASN 286 HB2 0.01 -0.04 -0.01 -0.04 2.88 2.80 1n8bA1 ASN 286 HB3 0.01 -0.03 -0.05 -0.04 2.79 2.69 1n8bA1 ASN 286 HD21 -0.00 -0.01 -0.01 -0.04 7.03 6.96 1n8bA1 ASN 286 HD22 -0.00 -0.02 -0.08 -0.04 7.74 7.59 1n8bA1 ASP 287 H 0.04 0.31 -0.07 -0.55 8.40 8.14 1n8bA1 ASP 287 HA 0.02 -0.02 0.39 -0.75 4.63 4.26 1n8bA1 ASP 287 HB2 0.02 0.05 0.13 -0.04 2.71 2.87 1n8bA1 ASP 287 HB3 0.02 0.06 0.07 -0.04 2.70 2.82 1n8bA1 PRO 288 HA 0.00 0.03 0.41 -0.51 4.44 4.37 1n8bA1 PRO 288 HB2 0.00 0.07 -0.02 -0.04 2.28 2.28 1n8bA1 PRO 288 HB3 0.00 0.00 0.14 -0.04 2.02 2.12 1n8bA1 PRO 288 HG2 0.01 0.01 0.02 -0.04 2.03 2.03 1n8bA1 PRO 288 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 1n8bA1 PRO 288 HD2 0.01 -0.02 0.24 -0.04 3.68 3.87 1n8bA1 PRO 288 HD3 0.00 0.12 0.21 -0.04 3.65 3.95 1n8bA1 ASN 289 H 0.00 0.06 0.16 -0.55 8.53 8.21 1n8bA1 ASN 289 HA -0.01 0.12 0.52 -0.75 4.76 4.65 1n8bA1 ASN 289 HB2 0.00 -0.04 0.15 -0.04 2.88 2.94 1n8bA1 ASN 289 HB3 -0.00 0.01 -0.04 -0.04 2.79 2.71 1n8bA1 ASN 289 HD21 -0.01 0.01 0.02 -0.04 7.03 7.01 1n8bA1 ASN 289 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 1n8bA1 VAL 290 H -0.01 0.21 0.11 -0.55 8.24 8.00 1n8bA1 VAL 290 HA 0.01 0.17 0.85 -0.75 4.13 4.40 1n8bA1 VAL 290 HB -0.00 -0.04 0.18 -0.04 2.12 2.21 1n8bA1 VAL 290 HG13 0.02 0.00 -0.12 -0.04 0.97 0.84 1n8bA1 VAL 290 HG23 0.01 0.05 -0.09 -0.04 0.95 0.88 1n8bA1 LYS 291 H 0.02 0.21 0.02 -0.55 8.42 8.11 1n8bA1 LYS 291 HA 0.02 0.16 0.39 -0.75 4.32 4.13 1n8bA1 LYS 291 HB2 0.03 0.06 0.06 -0.04 1.87 1.97 1n8bA1 LYS 291 HB3 0.03 -0.07 0.13 -0.04 1.79 1.83 1n8bA1 LYS 291 HG2 0.04 -0.03 -0.09 -0.04 1.46 1.34 1n8bA1 LYS 291 HG3 0.07 -0.09 -0.41 -0.04 1.46 0.99 1n8bA1 LYS 291 HD2 0.10 0.02 -0.15 -0.04 1.69 1.62 1n8bA1 LYS 291 HD3 0.09 0.14 -0.11 -0.04 1.68 1.75 1n8bA1 LYS 291 HE2 0.07 -0.10 0.09 -0.04 2.99 3.00 1n8bA1 LYS 291 HE3 0.04 -0.01 0.02 -0.04 2.99 3.01 1n8bA1 ALA 292 H -0.00 0.53 0.27 -0.55 8.40 8.65 1n8bA1 ALA 292 HA 0.11 -0.06 0.50 -0.75 4.34 4.14 1n8bA1 ALA 292 HB3 -0.27 -0.01 -0.17 -0.04 1.41 0.93 1n8bA1 GLU 293 H 0.21 0.02 0.20 -0.55 8.60 8.49 1n8bA1 GLU 293 HA 0.28 0.28 0.93 -0.75 4.29 5.03 1n8bA1 GLU 293 HB2 0.09 -0.06 0.03 -0.04 2.09 2.10 1n8bA1 GLU 293 HB3 0.07 -0.02 0.06 -0.04 1.99 2.06 1n8bA1 GLU 293 HG2 0.09 0.10 -0.21 -0.04 2.34 2.29 1n8bA1 GLU 293 HG3 0.08 0.17 -0.19 -0.04 2.34 2.36 1n8bA1 LYS 294 H 0.24 -0.04 0.05 -0.55 8.42 8.12 1n8bA1 LYS 294 HA -0.04 0.04 0.38 -0.75 4.32 3.95 1n8bA1 LYS 294 HB2 -0.89 0.05 -0.00 -0.04 1.87 0.99 1n8bA1 LYS 294 HB3 -0.45 -0.04 0.16 -0.04 1.79 1.42 1n8bA1 LYS 294 HG2 -0.11 0.00 0.08 -0.04 1.46 1.39 1n8bA1 LYS 294 HG3 -0.00 -0.05 0.10 -0.04 1.46 1.46 1n8bA1 LYS 294 HD2 -0.52 0.05 0.06 -0.04 1.69 1.24 1n8bA1 LYS 294 HD3 -0.35 0.01 0.08 -0.04 1.68 1.38 1n8bA1 LYS 294 HE2 -0.08 0.01 0.04 -0.04 2.99 2.92 1n8bA1 LYS 294 HE3 -0.06 -0.02 0.04 -0.04 2.99 2.91 1n8bA1 ASP 295 H -0.11 0.09 0.19 -0.55 8.40 8.02 1n8bA1 ASP 295 HA 0.02 0.19 0.60 -0.75 4.63 4.68 1n8bA1 ASP 295 HB2 -0.03 -0.03 0.14 -0.04 2.71 2.75 1n8bA1 ASP 295 HB3 -0.00 0.02 0.16 -0.04 2.70 2.83 1n8bA1 TYR 296 H -0.25 0.13 -0.19 -0.55 8.29 7.43 1n8bA1 TYR 296 HA 0.25 0.23 0.63 -0.75 4.56 4.92 1n8bA1 TYR 296 HB2 0.08 0.09 0.20 -0.04 3.06 3.39 1n8bA1 TYR 296 HB3 -0.12 0.05 -0.31 -0.04 2.98 2.55 1n8bA1 TYR 296 HD2 -0.21 0.01 -0.23 -0.04 7.15 6.68 1n8bA1 TYR 296 HE2 -0.14 0.00 -0.03 -0.04 6.85 6.65 1n8bA1 TYR 297 H 0.49 0.74 0.35 -0.55 8.29 9.31 1n8bA1 TYR 297 HA -0.00 0.12 0.86 -0.75 4.56 4.79 1n8bA1 TYR 297 HB2 -0.05 -0.00 -0.16 -0.04 3.06 2.81 1n8bA1 TYR 297 HB3 -0.02 0.10 -0.24 -0.04 2.98 2.78 1n8bA1 TYR 297 HD2 -0.22 -0.00 -0.20 -0.04 7.15 6.68 1n8bA1 TYR 297 HE2 -0.05 0.03 -0.16 -0.04 6.85 6.63 1n8bA1 ASP 298 H 0.25 0.16 0.20 -0.55 8.40 8.46 1n8bA1 ASP 298 HA 0.30 0.29 0.77 -0.75 4.63 5.22 1n8bA1 ASP 298 HB2 0.20 0.06 0.16 -0.04 2.71 3.09 1n8bA1 ASP 298 HB3 0.14 -0.14 0.19 -0.04 2.70 2.85 1n8bA1 PRO 299 HA 0.01 0.04 0.21 -0.51 4.44 4.19 1n8bA1 PRO 299 HB2 0.01 0.06 -0.01 -0.04 2.28 2.29 1n8bA1 PRO 299 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.95 1n8bA1 PRO 299 HG2 -0.18 0.35 -0.70 -0.04 2.03 1.46 1n8bA1 PRO 299 HG3 -0.20 -0.06 -0.32 -0.04 2.03 1.41 1n8bA1 PRO 299 HD2 0.02 0.15 0.09 -0.04 3.68 3.89 1n8bA1 PRO 299 HD3 0.03 0.20 0.03 -0.04 3.65 3.86 1n8bA1 GLU 300 H 0.06 0.09 -0.33 -0.55 8.60 7.88 1n8bA1 GLU 300 HA 0.04 0.11 0.39 -0.75 4.29 4.08 1n8bA1 GLU 300 HB2 0.05 -0.02 -0.02 -0.04 2.09 2.05 1n8bA1 GLU 300 HB3 0.02 0.01 0.06 -0.04 1.99 2.04 1n8bA1 GLU 300 HG2 0.03 0.05 0.03 -0.04 2.34 2.41 1n8bA1 GLU 300 HG3 0.05 -0.03 0.04 -0.04 2.34 2.35 1n8bA1 ASP 301 H 0.08 0.43 -0.19 -0.55 8.40 8.17 1n8bA1 ASP 301 HA 0.03 0.06 0.52 -0.75 4.63 4.48 1n8bA1 ASP 301 HB2 0.21 0.09 0.15 -0.04 2.71 3.12 1n8bA1 ASP 301 HB3 0.17 -0.05 0.17 -0.04 2.70 2.95 1n8bA1 LEU 302 H 0.02 0.49 -0.59 -0.55 8.37 7.74 1n8bA1 LEU 302 HA -0.20 0.04 0.96 -0.75 4.35 4.39 1n8bA1 LEU 302 HB2 0.15 0.10 -0.05 -0.04 1.64 1.80 1n8bA1 LEU 302 HB3 0.04 0.10 -0.09 -0.04 1.64 1.65 1n8bA1 LEU 302 HG -0.27 -0.07 -0.32 -0.04 1.64 0.94 1n8bA1 LEU 302 HD13 -0.26 -0.01 -0.23 -0.04 0.93 0.38 1n8bA1 LEU 302 HD23 -1.26 0.01 -0.27 -0.04 0.89 -0.67 1n8bA1 MET 303 H -0.10 0.50 -0.21 -0.55 8.47 8.11 1n8bA1 MET 303 HA -0.13 -0.02 0.42 -0.75 4.52 4.05 1n8bA1 MET 303 HB2 -0.09 0.05 -0.07 -0.04 2.15 2.00 1n8bA1 MET 303 HB3 -0.10 -0.05 -0.03 -0.04 2.03 1.81 1n8bA1 MET 303 HG2 -0.19 0.06 -0.36 -0.04 2.63 2.10 1n8bA1 MET 303 HG3 -0.14 -0.03 -0.07 -0.04 2.56 2.28 1n8bA1 MET 303 HE3 -0.06 -0.00 -0.04 -0.04 2.10 1.96 1n8bA1 ARG 304 H -0.29 0.10 0.17 -0.55 8.46 7.89 1n8bA1 ARG 304 HA -1.81 0.05 0.33 -0.75 4.34 2.16 1n8bA1 ARG 304 HB2 -0.34 0.07 0.13 -0.04 1.90 1.72 1n8bA1 ARG 304 HB3 -0.44 -0.04 0.05 -0.04 1.80 1.33 1n8bA1 ARG 304 HG2 -2.00 -0.03 -0.08 -0.04 1.67 -0.48 1n8bA1 ARG 304 HG3 -0.50 0.04 0.00 -0.04 1.67 1.17 1n8bA1 ARG 304 HD2 -0.17 0.01 -0.01 -0.04 3.22 3.01 1n8bA1 ARG 304 HD3 -0.13 -0.04 -0.05 -0.04 3.22 2.96 1n8bA1 HIS 305 H -3.53 0.13 0.11 -0.55 8.41 4.57 1n8bA1 HIS 305 HA -0.78 -0.02 0.26 -0.75 4.63 3.33 1n8bA1 HIS 305 HB2 -0.33 0.18 0.07 -0.04 3.26 3.14 1n8bA1 HIS 305 HB3 -0.25 -0.05 0.12 -0.04 3.20 2.97 1n8bA1 HIS 305 HD2 -0.27 0.08 -0.23 -0.04 6.97 6.51 1n8bA1 HIS 305 HE1 -0.07 -0.05 0.01 -0.04 7.75 7.59 1n8bA1 SER 306 H -0.53 0.33 -0.46 -0.55 8.46 7.25 1n8bA1 SER 306 HA -0.04 0.10 0.63 -0.75 4.49 4.44 1n8bA1 SER 306 HB2 -0.02 -0.06 0.12 -0.04 3.95 3.95 1n8bA1 SER 306 HB3 -0.11 0.05 -0.01 -0.04 3.93 3.81 1n8bA1 GLY 307 H 0.05 0.09 0.11 -0.55 8.43 8.13 1n8bA1 GLY 307 HA2 0.09 0.25 0.06 -0.51 4.01 3.90 1n8bA1 GLY 307 HA3 0.16 0.01 0.20 -0.51 4.01 3.87 1n8bA1 GLU 308 H 0.14 0.34 0.20 -0.55 8.60 8.74 1n8bA1 GLU 308 HA 0.13 0.16 0.85 -0.75 4.29 4.67 1n8bA1 GLU 308 HB2 0.10 -0.04 0.11 -0.04 2.09 2.22 1n8bA1 GLU 308 HB3 0.09 0.01 -0.05 -0.04 1.99 2.00 1n8bA1 GLU 308 HG2 0.08 0.00 -0.33 -0.04 2.34 2.05 1n8bA1 GLU 308 HG3 0.07 -0.02 -0.08 -0.04 2.34 2.27 1n8bA1 MET 309 H 0.16 0.18 0.02 -0.55 8.47 8.28 1n8bA1 MET 309 HA 0.15 0.27 0.69 -0.75 4.52 4.87 1n8bA1 MET 309 HB2 0.22 0.00 0.02 -0.04 2.15 2.35 1n8bA1 MET 309 HB3 0.14 -0.04 0.12 -0.04 2.03 2.21 1n8bA1 MET 309 HG2 0.09 -0.01 -0.19 -0.04 2.63 2.48 1n8bA1 MET 309 HG3 0.09 0.03 -0.11 -0.04 2.56 2.53 1n8bA1 MET 309 HE3 0.05 0.02 -0.11 -0.04 2.10 2.02 1n8bA1 ILE 310 H 0.16 0.55 0.39 -0.55 8.25 8.81 1n8bA1 ILE 310 HA 0.07 0.13 0.70 -0.75 4.18 4.32 1n8bA1 ILE 310 HB 0.02 -0.02 0.11 -0.04 1.89 1.96 1n8bA1 ILE 310 HG12 0.22 0.14 0.05 -0.04 1.49 1.85 1n8bA1 ILE 310 HG13 0.19 -0.01 -0.26 -0.04 1.21 1.09 1n8bA1 ILE 310 HG23 0.12 0.02 -0.08 -0.04 0.93 0.95 1n8bA1 ILE 310 HD13 0.39 -0.01 -0.09 -0.04 0.88 1.12 1n8bA1 TYR 311 H 0.18 0.23 0.00 -0.55 8.29 8.15 1n8bA1 TYR 311 HA -0.00 0.11 0.62 -0.75 4.56 4.54 1n8bA1 TYR 311 HB2 -0.04 0.17 -0.15 -0.04 3.06 3.00 1n8bA1 TYR 311 HB3 0.16 -0.10 -0.07 -0.04 2.98 2.92 1n8bA1 TYR 311 HD2 0.04 -0.09 -0.18 -0.04 7.15 6.88 1n8bA1 TYR 311 HE2 0.06 -0.01 -0.13 -0.04 6.85 6.73 1n8bA1 MET 312 H -0.50 0.33 0.21 -0.55 8.47 7.96 1n8bA1 MET 312 HA -0.08 0.17 0.97 -0.75 4.52 4.83 1n8bA1 MET 312 HB2 -0.11 -0.01 -0.08 -0.04 2.15 1.91 1n8bA1 MET 312 HB3 -0.04 0.02 0.02 -0.04 2.03 1.99 1n8bA1 MET 312 HG2 0.02 0.06 -0.19 -0.04 2.63 2.47 1n8bA1 MET 312 HG3 -0.01 -0.07 -0.44 -0.04 2.56 2.00 1n8bA1 MET 312 HE3 0.08 -0.02 -0.33 -0.04 2.10 1.79 1n8bA1 GLU 313 H -0.04 0.40 0.32 -0.55 8.60 8.74 1n8bA1 GLU 313 HA -0.16 0.04 0.66 -0.75 4.29 4.08 1n8bA1 GLU 313 HB2 -0.31 0.05 -0.26 -0.04 2.09 1.54 1n8bA1 GLU 313 HB3 0.07 -0.03 -0.04 -0.04 1.99 1.96 1n8bA1 GLU 313 HG2 -0.01 0.12 -0.13 -0.04 2.34 2.28 1n8bA1 GLU 313 HG3 -0.02 -0.02 0.08 -0.04 2.34 2.34 1n8bA1 ASN 314 H -0.11 0.21 0.23 -0.55 8.53 8.32 1n8bA1 ASN 314 HA 0.27 0.38 1.18 -0.75 4.76 5.84 1n8bA1 ASN 314 HB2 -0.36 0.05 0.02 -0.04 2.88 2.56 1n8bA1 ASN 314 HB3 -0.22 0.03 0.06 -0.04 2.79 2.62 1n8bA1 ASN 314 HD21 0.01 -0.21 -0.11 -0.04 7.03 6.69 1n8bA1 ASN 314 HD22 -0.20 0.29 -0.09 -0.04 7.74 7.70 1n8bA1 ARG 315 H 0.37 0.72 0.38 -0.55 8.46 9.38 1n8bA1 ARG 315 HA -0.01 0.10 0.74 -0.75 4.34 4.41 1n8bA1 ARG 315 HB2 0.03 0.02 0.15 -0.04 1.90 2.06 1n8bA1 ARG 315 HB3 0.02 -0.05 -0.15 -0.04 1.80 1.57 1n8bA1 ARG 315 HG2 0.01 0.03 -0.08 -0.04 1.67 1.59 1n8bA1 ARG 315 HG3 -0.07 0.04 -0.09 -0.04 1.67 1.50 1n8bA1 ARG 315 HD2 0.05 -0.06 -0.32 -0.04 3.22 2.86 1n8bA1 ARG 315 HD3 0.05 -0.03 -0.37 -0.04 3.22 2.83 1n8bA1 PRO 316 HA 0.48 -0.03 0.50 -0.51 4.44 4.88 1n8bA1 PRO 316 HB2 0.11 -0.00 0.06 -0.04 2.28 2.41 1n8bA1 PRO 316 HB3 0.16 0.23 0.18 -0.04 2.02 2.55 1n8bA1 PRO 316 HG2 0.22 0.01 0.15 -0.04 2.03 2.37 1n8bA1 PRO 316 HG3 0.63 0.04 0.05 -0.04 2.03 2.72 1n8bA1 PRO 316 HD2 0.08 0.05 0.23 -0.04 3.68 3.99 1n8bA1 PRO 316 HD3 0.05 0.08 0.27 -0.04 3.65 4.01 1n8bA1 PRO 317 HA -0.14 0.16 0.28 -0.51 4.44 4.24 1n8bA1 PRO 317 HB2 -0.06 0.02 -0.05 -0.04 2.28 2.15 1n8bA1 PRO 317 HB3 -0.09 0.07 0.05 -0.04 2.02 2.01 1n8bA1 PRO 317 HG2 -0.04 0.01 -0.01 -0.04 2.03 1.94 1n8bA1 PRO 317 HG3 -0.07 -0.05 -0.00 -0.04 2.03 1.87 1n8bA1 PRO 317 HD2 -0.00 0.18 0.11 -0.04 3.68 3.93 1n8bA1 PRO 317 HD3 0.04 0.00 0.17 -0.04 3.65 3.82 1n8bA1 ILE 318 H -0.26 0.13 0.23 -0.55 8.25 7.81 1n8bA1 ILE 318 HA -0.06 0.10 0.81 -0.75 4.18 4.28 1n8bA1 ILE 318 HB -0.91 0.05 0.18 -0.04 1.89 1.17 1n8bA1 ILE 318 HG12 -0.29 0.23 -0.21 -0.04 1.49 1.18 1n8bA1 ILE 318 HG13 -0.18 -0.06 -0.04 -0.04 1.21 0.89 1n8bA1 ILE 318 HG23 0.19 -0.02 -0.15 -0.04 0.93 0.92 1n8bA1 ILE 318 HD13 -0.03 0.02 0.06 -0.04 0.88 0.89 1n8bA1 ILE 319 H 0.02 0.00 0.02 -0.55 8.25 7.73 1n8bA1 ILE 319 HA 0.06 -0.00 0.38 -0.75 4.18 3.86 1n8bA1 ILE 319 HB 0.03 -0.06 -0.09 -0.04 1.89 1.73 1n8bA1 ILE 319 HG12 0.03 -0.01 0.09 -0.04 1.49 1.57 1n8bA1 ILE 319 HG13 0.02 -0.00 0.01 -0.04 1.21 1.19 1n8bA1 ILE 319 HG23 0.01 0.02 -0.10 -0.04 0.93 0.82 1n8bA1 ILE 319 HD13 0.01 0.02 0.04 -0.04 0.88 0.91 1n8bA1 MET 320 H 0.08 0.10 0.08 -0.55 8.47 8.19 1n8bA1 MET 320 HA 0.06 0.20 0.87 -0.75 4.52 4.89 1n8bA1 MET 320 HB2 0.09 -0.01 0.11 -0.04 2.15 2.29 1n8bA1 MET 320 HB3 0.01 0.03 0.13 -0.04 2.03 2.15 1n8bA1 MET 320 HG2 0.17 0.08 -0.28 -0.04 2.63 2.57 1n8bA1 MET 320 HG3 -0.21 -0.02 -0.11 -0.04 2.56 2.18 1n8bA1 MET 320 HE3 -0.35 -0.03 -0.32 -0.04 2.10 1.36 1n8bA1 ALA 321 H 0.03 0.14 -0.25 -0.55 8.40 7.78 1n8bA1 ALA 321 HA 0.02 0.07 0.27 -0.75 4.34 3.94 1n8bA1 ALA 321 HB3 0.01 -0.02 -0.02 -0.04 1.41 1.34 1n8bA1 MET 322 H 0.00 0.06 -0.02 -0.55 8.47 7.97 1n8bA1 MET 322 HA -0.01 0.13 0.20 -0.75 4.52 4.09 1n8bA1 MET 322 HB2 -0.01 -0.19 0.15 -0.04 2.15 2.06 1n8bA1 MET 322 HB3 -0.02 0.05 0.05 -0.04 2.03 2.08 1n8bA1 MET 322 HG2 0.00 0.00 -0.03 -0.04 2.63 2.57 1n8bA1 MET 322 HG3 -0.00 0.01 0.04 -0.04 2.56 2.56 1n8bA1 MET 322 HE3 -0.00 0.00 -0.03 -0.04 2.10 2.03 1n8bA1 ASP 323 H -0.02 0.11 -0.02 -0.55 8.40 7.92 1n8bA1 ASP 323 HA -0.04 0.11 0.71 -0.75 4.63 4.65 1n8bA1 ASP 323 HB2 -0.03 -0.01 0.17 -0.04 2.71 2.81 1n8bA1 ASP 323 HB3 -0.04 0.02 0.11 -0.04 2.70 2.76 1n8bA1 GLN 324 H -0.01 0.56 -0.18 -0.55 8.47 8.30 1n8bA1 GLN 324 HA 0.00 0.11 0.74 -0.75 4.36 4.45 1n8bA1 GLN 324 HB2 0.02 0.06 -0.16 -0.04 2.15 2.02 1n8bA1 GLN 324 HB3 0.02 0.08 -0.07 -0.04 2.02 2.00 1n8bA1 GLN 324 HG2 0.00 0.11 -0.30 -0.04 2.40 2.18 1n8bA1 GLN 324 HG3 0.00 -0.19 -0.75 -0.04 2.39 1.41 1n8bA1 GLN 324 HE21 0.01 0.03 -0.08 -0.04 6.97 6.89 1n8bA1 GLN 324 HE22 0.01 -0.03 -0.13 -0.04 7.69 7.49 1n8bA1 THR 325 H 0.02 0.15 0.11 -0.55 8.28 8.01 1n8bA1 THR 325 HA 0.04 0.33 0.92 -0.75 4.39 4.93 1n8bA1 THR 325 HB 0.03 -0.01 -0.02 -0.04 4.32 4.28 1n8bA1 THR 325 HG23 0.17 0.02 -0.30 -0.04 1.22 1.06 1n8bA1 GLU 326 H 0.07 0.34 0.21 -0.55 8.60 8.66 1n8bA1 GLU 326 HA 0.10 0.17 0.95 -0.75 4.29 4.76 1n8bA1 GLU 326 HB2 0.02 -0.04 0.11 -0.04 2.09 2.15 1n8bA1 GLU 326 HB3 0.12 0.09 -0.13 -0.04 1.99 2.03 1n8bA1 GLU 326 HG2 0.07 -0.04 -0.28 -0.04 2.34 2.06 1n8bA1 GLU 326 HG3 0.19 0.05 -0.12 -0.04 2.34 2.41 1n8bA1 GLU 327 H 0.10 0.16 0.10 -0.55 8.60 8.41 1n8bA1 GLU 327 HA -0.35 0.16 0.64 -0.75 4.29 4.00 1n8bA1 GLU 327 HB2 0.05 -0.03 0.05 -0.04 2.09 2.11 1n8bA1 GLU 327 HB3 0.02 -0.03 0.15 -0.04 1.99 2.09 1n8bA1 GLU 327 HG2 -0.09 -0.03 -0.37 -0.04 2.34 1.81 1n8bA1 GLU 327 HG3 -0.37 0.05 -0.07 -0.04 2.34 1.91 1n8bA1 ILE 328 H -0.17 0.70 0.37 -0.55 8.25 8.60 1n8bA1 ILE 328 HA 0.04 0.11 0.73 -0.75 4.18 4.31 1n8bA1 ILE 328 HB -0.03 -0.01 0.03 -0.04 1.89 1.85 1n8bA1 ILE 328 HG12 0.04 0.02 -0.22 -0.04 1.49 1.29 1n8bA1 ILE 328 HG13 0.02 -0.04 -0.12 -0.04 1.21 1.03 1n8bA1 ILE 328 HG23 0.04 -0.01 -0.29 -0.04 0.93 0.63 1n8bA1 ILE 328 HD13 0.29 0.02 -0.09 -0.04 0.88 1.06 1n8bA1 ASN 329 H 0.02 0.19 0.13 -0.55 8.53 8.32 1n8bA1 ASN 329 HA 0.00 0.50 1.05 -0.75 4.76 5.56 1n8bA1 ASN 329 HB2 0.02 -0.07 0.05 -0.04 2.88 2.84 1n8bA1 ASN 329 HB3 0.02 -0.02 0.01 -0.04 2.79 2.76 1n8bA1 ASN 329 HD21 -0.06 -0.09 -0.01 -0.04 7.03 6.82 1n8bA1 ASN 329 HD22 -0.03 0.77 0.44 -0.04 7.74 8.89 1n8bA1 ILE 330 H 0.02 0.27 0.28 -0.55 8.25 8.27 1n8bA1 ILE 330 HA -0.09 0.16 0.81 -0.75 4.18 4.30 1n8bA1 ILE 330 HB -0.81 -0.06 -0.06 -0.04 1.89 0.91 1n8bA1 ILE 330 HG12 -0.14 0.08 -0.16 -0.04 1.49 1.22 1n8bA1 ILE 330 HG13 -0.15 -0.08 -0.94 -0.04 1.21 -0.00 1n8bA1 ILE 330 HG23 -1.00 0.02 -0.19 -0.04 0.93 -0.29 1n8bA1 ILE 330 HD13 -0.43 -0.01 -0.24 -0.04 0.88 0.16 1n8bA1 LEU 331 H -0.01 0.17 0.15 -0.55 8.37 8.13 1n8bA1 LEU 331 HA -0.02 0.30 0.96 -0.75 4.35 4.83 1n8bA1 LEU 331 HB2 0.10 -0.02 0.11 -0.04 1.64 1.79 1n8bA1 LEU 331 HB3 0.06 0.00 -0.04 -0.04 1.64 1.62 1n8bA1 LEU 331 HG 0.04 -0.05 -0.20 -0.04 1.64 1.39 1n8bA1 LEU 331 HD13 0.18 0.00 -0.06 -0.04 0.93 1.01 1n8bA1 LEU 331 HD23 -0.17 0.03 -0.09 -0.04 0.89 0.61 1n8bA1 PHE 332 H 0.12 0.50 0.32 -0.55 8.34 8.72 1n8bA1 PHE 332 HA -0.16 0.15 0.87 -0.75 4.62 4.72 1n8bA1 PHE 332 HB2 0.05 -0.00 0.09 -0.04 3.15 3.24 1n8bA1 PHE 332 HB3 -0.38 0.01 -0.08 -0.04 3.06 2.57 1n8bA1 PHE 332 HD2 -0.42 0.30 -0.02 -0.04 7.28 7.10 1n8bA1 PHE 332 HE2 -0.46 -0.02 -0.12 -0.04 7.38 6.74 1n8bA1 PHE 332 HZ -0.33 -0.05 -0.16 -0.04 7.32 6.73 1n8bA1 THR 333 H -0.13 0.20 0.15 -0.55 8.28 7.95 1n8bA1 THR 333 HA 0.09 0.25 1.11 -0.75 4.39 5.08 1n8bA1 THR 333 HB -0.02 -0.03 0.08 -0.04 4.32 4.31 1n8bA1 THR 333 HG23 0.05 0.02 -0.10 -0.04 1.22 1.15 1n8bA1 PHE 334 H 0.27 0.45 0.12 -0.55 8.34 8.62 1n8bA1 PHE 334 HA -0.05 0.21 0.74 -0.75 4.62 4.77 1n8bA1 PHE 334 HB2 -0.04 0.09 0.16 -0.04 3.15 3.33 1n8bA1 PHE 334 HB3 -0.07 -0.04 0.12 -0.04 3.06 3.02 1n8bA1 PHE 334 HD2 -0.03 0.21 -0.08 -0.04 7.28 7.34 1n8bA1 PHE 334 HE2 0.01 -0.01 -0.14 -0.04 7.38 7.20 1n8bA1 PHE 334 HZ -0.89 -0.01 -0.10 -0.04 7.32 6.28