============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 61 rings ring int. center anis. iso. PHE 4 1.000 25.594 -1.503 78.584 -99.200 -91.000 HIS 5 0.900 19.835 -5.297 80.130 -99.200 -91.000 TRP 8 1.040 18.529 -8.266 66.571 -99.200 -91.000 TRP6 8 1.020 18.739 -10.481 65.751 -99.200 -91.000 PHE 12 1.000 12.486 -12.751 60.922 -99.200 -91.000 TYR 13 0.840 2.740 -6.721 59.733 -99.200 -91.000 HIS 15 0.900 6.101 -15.864 52.993 -99.200 -91.000 TRP 17 1.040 5.937 -4.887 57.062 -99.200 -91.000 TRP6 17 1.020 6.781 -4.561 59.266 -99.200 -91.000 TRP 25 1.040 17.781 -0.742 76.770 -99.200 -91.000 TRP6 25 1.020 16.081 0.862 77.123 -99.200 -91.000 HIS 32 0.900 25.788 2.826 74.604 -99.200 -91.000 TRP 34 1.040 22.825 -0.783 63.838 -99.200 -91.000 TRP6 34 1.020 25.178 -0.701 63.621 -99.200 -91.000 PHE 43 1.000 29.053 6.442 71.218 -99.200 -91.000 TRP 45 1.040 22.292 9.395 78.715 -99.200 -91.000 TRP6 45 1.020 21.108 11.099 79.815 -99.200 -91.000 TRP 47 1.040 26.802 10.321 81.260 -99.200 -91.000 TRP6 47 1.020 25.490 8.382 81.450 -99.200 -91.000 PHE 52 1.000 35.467 0.046 76.165 -99.200 -91.000 TRP 57 1.040 33.295 3.809 71.793 -99.200 -91.000 TRP6 57 1.020 31.411 2.520 72.374 -99.200 -91.000 PHE 64 1.000 26.925 -4.329 68.372 -99.200 -91.000 PHE 72 1.000 15.922 -9.066 59.712 -99.200 -91.000 TYR 78 0.840 20.298 -22.371 58.840 -99.200 -91.000 HIS 80 0.900 10.108 -25.092 54.567 -99.200 -91.000 PHE 84 1.000 12.462 -20.525 64.641 -99.200 -91.000 TYR 86 0.840 7.372 -15.966 57.552 -99.200 -91.000 PHE 88 1.000 9.980 -16.125 62.752 -99.200 -91.000 HIS 99 0.900 25.211 -10.232 92.515 -99.200 -91.000 PHE 107 1.000 22.841 -10.820 81.467 -99.200 -91.000 TYR 112 0.840 9.660 -19.493 67.709 -99.200 -91.000 PHE 117 1.000 13.722 -21.991 70.106 -99.200 -91.000 PHE 120 1.000 28.342 -18.415 73.934 -99.200 -91.000 TRP 125 1.040 25.296 -20.176 70.603 -99.200 -91.000 TRP6 125 1.020 23.743 -18.544 71.305 -99.200 -91.000 TYR 128 0.840 14.150 -22.737 79.410 -99.200 -91.000 HIS 137 0.900 17.651 -29.042 62.599 -99.200 -91.000 PHE 138 1.000 18.553 -20.790 66.584 -99.200 -91.000 HIS 147 0.900 37.111 -16.836 63.684 -99.200 -91.000 HIS 153 0.900 34.443 -17.084 76.679 -99.200 -91.000 PHE 163 1.000 30.097 0.133 77.853 -99.200 -91.000 HIS 174 0.900 21.819 11.153 84.302 -99.200 -91.000 TRP 184 1.040 -1.573 15.144 93.535 -99.200 -91.000 TRP6 184 1.020 0.377 14.595 92.356 -99.200 -91.000 HIS 187 0.900 -12.532 12.547 98.007 -99.200 -91.000 HIS 195 0.900 -16.878 0.697 104.128 -99.200 -91.000 HIS 201 0.900 -2.308 10.906 92.951 -99.200 -91.000 PHE 205 1.000 9.633 8.462 93.719 -99.200 -91.000 TYR 206 0.840 17.941 9.006 89.688 -99.200 -91.000 TRP 211 1.040 8.739 3.912 105.077 -99.200 -91.000 TRP6 211 1.020 7.303 5.375 106.276 -99.200 -91.000 TRP 214 1.040 -2.747 6.747 103.044 -99.200 -91.000 TRP6 214 1.020 -3.778 8.873 103.183 -99.200 -91.000 TRP 237 1.040 12.247 6.205 89.058 -99.200 -91.000 TRP6 237 1.020 11.574 4.621 87.443 -99.200 -91.000 TYR 238 0.840 2.182 8.917 89.582 -99.200 -91.000 HIS 259 0.900 13.893 10.236 97.375 -99.200 -91.000 TYR 270 0.840 -0.869 16.972 109.065 -99.200 -91.000 TRP 271 1.040 -9.325 12.808 103.967 -99.200 -91.000 TRP6 271 1.020 -9.084 12.410 101.650 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xz0A1 PRO 7 HA -0.07 0.00 0.24 -0.51 4.44 4.11 1xz0A1 PRO 7 HB2 0.03 -0.04 -0.06 -0.04 2.28 2.17 1xz0A1 PRO 7 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.98 1xz0A1 PRO 7 HG2 -0.02 -0.00 0.03 -0.04 2.03 2.00 1xz0A1 PRO 7 HG3 -0.06 0.01 0.04 -0.04 2.03 1.98 1xz0A1 PRO 7 HD2 -0.01 -0.03 0.09 -0.04 3.68 3.69 1xz0A1 PRO 7 HD3 -0.04 0.01 0.06 -0.04 3.65 3.65 1xz0A1 LEU 8 H 0.06 0.11 0.11 -0.55 8.37 8.10 1xz0A1 LEU 8 HA 0.13 -0.08 0.30 -0.75 4.35 3.94 1xz0A1 LEU 8 HB2 0.13 0.04 -0.04 -0.04 1.64 1.73 1xz0A1 LEU 8 HB3 0.10 0.01 0.13 -0.04 1.64 1.84 1xz0A1 LEU 8 HG 0.06 -0.01 0.07 -0.04 1.64 1.72 1xz0A1 LEU 8 HD13 0.09 0.00 -0.02 -0.04 0.93 0.96 1xz0A1 LEU 8 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 1xz0A1 SER 9 H 0.22 0.08 0.17 -0.55 8.46 8.39 1xz0A1 SER 9 HA 0.26 0.19 1.10 -0.75 4.49 5.29 1xz0A1 SER 9 HB2 0.42 0.15 0.03 -0.04 3.95 4.50 1xz0A1 SER 9 HB3 0.27 0.02 -0.13 -0.04 3.93 4.06 1xz0A1 PHE 10 H 0.38 0.62 0.43 -0.55 8.34 9.22 1xz0A1 PHE 10 HA 0.23 0.25 0.98 -0.75 4.62 5.33 1xz0A1 PHE 10 HB2 0.16 -0.01 0.09 -0.04 3.15 3.35 1xz0A1 PHE 10 HB3 0.20 -0.06 0.18 -0.04 3.06 3.33 1xz0A1 PHE 10 HD2 0.26 -0.05 -0.06 -0.04 7.28 7.39 1xz0A1 PHE 10 HE2 0.24 -0.05 -0.20 -0.04 7.38 7.33 1xz0A1 PHE 10 HZ 0.08 -0.07 -0.10 -0.04 7.32 7.19 1xz0A1 HIS 11 H -0.67 0.67 0.38 -0.55 8.41 8.24 1xz0A1 HIS 11 HA -0.10 0.17 0.67 -0.75 4.63 4.62 1xz0A1 HIS 11 HB2 0.17 0.01 0.09 -0.04 3.26 3.49 1xz0A1 HIS 11 HB3 0.27 0.02 -0.12 -0.04 3.20 3.32 1xz0A1 HIS 11 HD2 0.09 0.01 -0.21 -0.04 6.97 6.81 1xz0A1 HIS 11 HE1 0.11 -0.02 -0.13 -0.04 7.75 7.66 1xz0A1 VAL 12 H 0.16 0.66 0.47 -0.55 8.24 8.98 1xz0A1 VAL 12 HA 0.13 0.20 1.11 -0.75 4.13 4.82 1xz0A1 VAL 12 HB 0.19 -0.04 0.14 -0.04 2.12 2.36 1xz0A1 VAL 12 HG13 0.26 0.01 -0.10 -0.04 0.97 1.11 1xz0A1 VAL 12 HG23 0.19 -0.01 -0.04 -0.04 0.95 1.04 1xz0A1 ILE 13 H 0.32 0.60 0.43 -0.55 8.25 9.05 1xz0A1 ILE 13 HA 0.28 0.36 1.17 -0.75 4.18 5.23 1xz0A1 ILE 13 HB 0.20 0.05 0.20 -0.04 1.89 2.30 1xz0A1 ILE 13 HG12 0.48 0.03 0.05 -0.04 1.49 2.01 1xz0A1 ILE 13 HG13 0.30 -0.03 -0.20 -0.04 1.21 1.24 1xz0A1 ILE 13 HG23 0.28 -0.00 -0.19 -0.04 0.93 0.98 1xz0A1 ILE 13 HD13 0.13 0.00 -0.09 -0.04 0.88 0.88 1xz0A1 TRP 14 H 0.31 0.49 0.38 -0.55 7.97 8.61 1xz0A1 TRP 14 HA 0.10 0.25 0.90 -0.75 4.62 5.11 1xz0A1 TRP 14 HB2 0.09 0.01 -0.07 -0.04 3.23 3.22 1xz0A1 TRP 14 HB3 0.10 -0.07 0.10 -0.04 3.23 3.32 1xz0A1 TRP 14 HD1 0.03 0.09 -0.07 -0.04 7.22 7.22 1xz0A1 TRP 14 HE1 -0.07 -0.02 -0.08 -0.04 10.20 9.99 1xz0A1 TRP 14 HE3 0.11 -0.03 -0.13 -0.04 7.59 7.49 1xz0A1 TRP 14 HZ2 0.31 0.03 -0.07 -0.04 7.44 7.68 1xz0A1 TRP 14 HZ3 0.14 0.01 -0.13 -0.04 7.13 7.11 1xz0A1 TRP 14 HH2 0.25 0.07 -0.30 -0.04 7.19 7.17 1xz0A1 ILE 15 H 0.06 0.58 0.36 -0.55 8.25 8.70 1xz0A1 ILE 15 HA -0.22 0.26 1.11 -0.75 4.18 4.58 1xz0A1 ILE 15 HB -0.00 -0.06 0.21 -0.04 1.89 2.00 1xz0A1 ILE 15 HG12 0.01 0.07 -0.09 -0.04 1.49 1.44 1xz0A1 ILE 15 HG13 0.10 -0.06 -0.27 -0.04 1.21 0.95 1xz0A1 ILE 15 HG23 -0.06 0.00 -0.07 -0.04 0.93 0.76 1xz0A1 ILE 15 HD13 0.06 0.00 -0.07 -0.04 0.88 0.84 1xz0A1 ALA 16 H -0.48 0.66 0.37 -0.55 8.40 8.40 1xz0A1 ALA 16 HA -0.32 0.32 1.20 -0.75 4.34 4.78 1xz0A1 ALA 16 HB3 -0.60 -0.01 0.06 -0.04 1.41 0.82 1xz0A1 SER 17 H -0.20 0.61 0.42 -0.55 8.46 8.75 1xz0A1 SER 17 HA -0.17 0.25 1.23 -0.75 4.49 5.05 1xz0A1 SER 17 HB2 0.09 -0.09 0.11 -0.04 3.95 4.02 1xz0A1 SER 17 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 1xz0A1 PHE 18 H -0.14 0.63 0.25 -0.55 8.34 8.53 1xz0A1 PHE 18 HA 0.14 0.22 1.02 -0.75 4.62 5.24 1xz0A1 PHE 18 HB2 -1.19 -0.03 0.19 -0.04 3.15 2.08 1xz0A1 PHE 18 HB3 -0.03 0.11 0.11 -0.04 3.06 3.21 1xz0A1 PHE 18 HD2 -0.51 0.08 -0.09 -0.04 7.28 6.72 1xz0A1 PHE 18 HE2 -0.30 -0.00 -0.12 -0.04 7.38 6.92 1xz0A1 PHE 18 HZ -0.16 0.03 -0.07 -0.04 7.32 7.08 1xz0A1 TYR 19 H 0.44 0.14 -0.13 -0.55 8.29 8.19 1xz0A1 TYR 19 HA -0.02 0.02 0.42 -0.75 4.56 4.23 1xz0A1 TYR 19 HB2 -0.20 -0.03 0.01 -0.04 3.06 2.80 1xz0A1 TYR 19 HB3 0.13 -0.06 0.01 -0.04 2.98 3.02 1xz0A1 TYR 19 HD2 -1.38 0.01 -0.11 -0.04 7.15 5.63 1xz0A1 TYR 19 HE2 -0.53 0.01 -0.04 -0.04 6.85 6.25 1xz0A1 ASN 20 H 0.42 0.32 0.04 -0.55 8.53 8.76 1xz0A1 ASN 20 HA 0.08 0.28 0.82 -0.75 4.76 5.18 1xz0A1 ASN 20 HB2 0.19 -0.08 0.04 -0.04 2.88 2.99 1xz0A1 ASN 20 HB3 0.02 -0.23 0.23 -0.04 2.79 2.76 1xz0A1 ASN 20 HD21 -0.00 0.03 -0.08 -0.04 7.03 6.94 1xz0A1 ASN 20 HD22 0.01 0.09 -0.01 -0.04 7.74 7.79 1xz0A1 HIS 21 H -0.19 0.13 0.16 -0.55 8.41 7.97 1xz0A1 HIS 21 HA -0.16 0.21 0.75 -0.75 4.63 4.69 1xz0A1 HIS 21 HB2 -0.08 -0.06 0.14 -0.04 3.26 3.22 1xz0A1 HIS 21 HB3 -0.06 0.04 0.03 -0.04 3.20 3.17 1xz0A1 HIS 21 HD2 -1.24 0.08 -0.08 -0.04 6.97 5.69 1xz0A1 HIS 21 HE1 -0.05 0.01 0.02 -0.04 7.75 7.69 1xz0A1 SER 22 H 0.10 0.03 0.05 -0.55 8.46 8.09 1xz0A1 SER 22 HA 0.09 0.21 0.63 -0.75 4.49 4.66 1xz0A1 SER 22 HB2 0.09 -0.03 0.05 -0.04 3.95 4.02 1xz0A1 SER 22 HB3 0.07 0.03 0.13 -0.04 3.93 4.12 1xz0A1 TRP 23 H 0.28 0.19 -0.54 -0.55 7.97 7.35 1xz0A1 TRP 23 HA -0.01 0.24 0.93 -0.75 4.62 5.03 1xz0A1 TRP 23 HB2 -0.18 -0.04 -0.28 -0.04 3.23 2.69 1xz0A1 TRP 23 HB3 -0.12 -0.19 0.02 -0.04 3.23 2.90 1xz0A1 TRP 23 HD1 -0.24 0.01 -0.08 -0.04 7.22 6.87 1xz0A1 TRP 23 HE1 -0.14 0.01 -0.02 -0.04 10.20 10.01 1xz0A1 TRP 23 HE3 0.13 -0.09 -0.58 -0.04 7.59 7.01 1xz0A1 TRP 23 HZ2 0.06 0.02 -0.03 -0.04 7.44 7.44 1xz0A1 TRP 23 HZ3 0.11 -0.04 -0.12 -0.04 7.13 7.03 1xz0A1 TRP 23 HH2 0.10 0.01 -0.07 -0.04 7.19 7.19 1xz0A1 LYS 24 H -0.53 0.30 0.20 -0.55 8.42 7.83 1xz0A1 LYS 24 HA 0.38 0.03 0.61 -0.75 4.32 4.59 1xz0A1 LYS 24 HB2 0.18 0.06 0.14 -0.04 1.87 2.21 1xz0A1 LYS 24 HB3 0.16 0.16 0.18 -0.04 1.79 2.24 1xz0A1 LYS 24 HG2 0.12 -0.12 -0.37 -0.04 1.46 1.05 1xz0A1 LYS 24 HG3 0.30 -0.02 -0.12 -0.04 1.46 1.58 1xz0A1 LYS 24 HD2 -0.20 0.00 -0.10 -0.04 1.69 1.35 1xz0A1 LYS 24 HD3 0.21 0.07 -0.14 -0.04 1.68 1.78 1xz0A1 LYS 24 HE2 0.13 0.05 -0.11 -0.04 2.99 3.02 1xz0A1 LYS 24 HE3 0.20 -0.04 -0.11 -0.04 2.99 3.00 1xz0A1 GLN 25 H 0.04 0.43 0.39 -0.55 8.47 8.79 1xz0A1 GLN 25 HA -0.20 0.15 0.91 -0.75 4.36 4.47 1xz0A1 GLN 25 HB2 0.06 -0.01 -0.09 -0.04 2.15 2.06 1xz0A1 GLN 25 HB3 0.13 -0.04 0.08 -0.04 2.02 2.15 1xz0A1 GLN 25 HG2 0.07 -0.02 -0.07 -0.04 2.40 2.34 1xz0A1 GLN 25 HG3 -0.03 0.04 0.08 -0.04 2.39 2.43 1xz0A1 GLN 25 HE21 0.02 -0.01 0.02 -0.04 6.97 6.96 1xz0A1 GLN 25 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 1xz0A1 ASN 26 H -0.17 0.25 0.26 -0.55 8.53 8.33 1xz0A1 ASN 26 HA -0.12 0.44 0.71 -0.75 4.76 5.03 1xz0A1 ASN 26 HB2 0.02 0.03 0.22 -0.04 2.88 3.11 1xz0A1 ASN 26 HB3 -0.72 -0.03 -0.10 -0.04 2.79 1.91 1xz0A1 ASN 26 HD21 0.05 -0.04 -0.11 -0.04 7.03 6.88 1xz0A1 ASN 26 HD22 -0.02 -0.02 0.06 -0.04 7.74 7.72 1xz0A1 LEU 27 H 0.12 0.48 0.36 -0.55 8.37 8.77 1xz0A1 LEU 27 HA 0.17 0.12 0.96 -0.75 4.35 4.85 1xz0A1 LEU 27 HB2 0.12 -0.04 0.08 -0.04 1.64 1.76 1xz0A1 LEU 27 HB3 0.13 0.04 0.04 -0.04 1.64 1.81 1xz0A1 LEU 27 HG 0.04 -0.11 -0.50 -0.04 1.64 1.03 1xz0A1 LEU 27 HD13 0.07 0.00 -0.06 -0.04 0.93 0.89 1xz0A1 LEU 27 HD23 0.06 0.03 0.01 -0.04 0.89 0.95 1xz0A1 VAL 28 H 0.25 0.24 0.29 -0.55 8.24 8.46 1xz0A1 VAL 28 HA 0.31 0.35 1.06 -0.75 4.13 5.10 1xz0A1 VAL 28 HB 0.15 -0.08 0.13 -0.04 2.12 2.28 1xz0A1 VAL 28 HG13 0.16 0.03 -0.07 -0.04 0.97 1.05 1xz0A1 VAL 28 HG23 0.09 -0.01 -0.13 -0.04 0.95 0.86 1xz0A1 SER 29 H 0.25 0.51 0.36 -0.55 8.46 9.04 1xz0A1 SER 29 HA 0.08 0.03 0.64 -0.75 4.49 4.48 1xz0A1 SER 29 HB2 -0.07 0.21 0.25 -0.04 3.95 4.29 1xz0A1 SER 29 HB3 0.16 -0.01 -0.24 -0.04 3.93 3.79 1xz0A1 GLY 30 H -0.04 0.33 0.30 -0.55 8.43 8.48 1xz0A1 GLY 30 HA2 0.03 0.28 1.14 -0.51 4.01 4.95 1xz0A1 GLY 30 HA3 0.14 -0.02 0.36 -0.51 4.01 3.98 1xz0A1 TRP 31 H -0.31 0.81 0.46 -0.55 7.97 8.39 1xz0A1 TRP 31 HA 0.09 0.15 0.99 -0.75 4.62 5.09 1xz0A1 TRP 31 HB2 -0.57 -0.07 -0.02 -0.04 3.23 2.53 1xz0A1 TRP 31 HB3 -0.09 0.22 -0.24 -0.04 3.23 3.08 1xz0A1 TRP 31 HD1 -0.05 0.02 -0.26 -0.04 7.22 6.89 1xz0A1 TRP 31 HE1 0.07 -0.05 -0.18 -0.04 10.20 10.00 1xz0A1 TRP 31 HE3 0.10 0.08 -0.71 -0.04 7.59 7.03 1xz0A1 TRP 31 HZ2 0.06 -0.04 -0.06 -0.04 7.44 7.37 1xz0A1 TRP 31 HZ3 0.10 0.14 0.06 -0.04 7.13 7.39 1xz0A1 TRP 31 HH2 0.06 -0.02 -0.01 -0.04 7.19 7.19 1xz0A1 LEU 32 H 0.36 0.71 0.09 -0.55 8.37 8.98 1xz0A1 LEU 32 HA 0.40 0.18 0.91 -0.75 4.35 5.08 1xz0A1 LEU 32 HB2 0.51 -0.04 0.05 -0.04 1.64 2.12 1xz0A1 LEU 32 HB3 0.37 0.07 0.19 -0.04 1.64 2.23 1xz0A1 LEU 32 HG 0.24 -0.04 -0.04 -0.04 1.64 1.76 1xz0A1 LEU 32 HD13 0.24 0.05 -0.02 -0.04 0.93 1.15 1xz0A1 LEU 32 HD23 0.19 -0.00 -0.03 -0.04 0.89 1.01 1xz0A1 SER 33 H 0.25 0.29 0.01 -0.55 8.46 8.46 1xz0A1 SER 33 HA 0.27 0.02 0.25 -0.75 4.49 4.27 1xz0A1 SER 33 HB2 0.24 0.06 0.39 -0.04 3.95 4.61 1xz0A1 SER 33 HB3 0.20 0.03 0.17 -0.04 3.93 4.28 1xz0A1 ASP 34 H 0.30 0.14 0.21 -0.55 8.40 8.50 1xz0A1 ASP 34 HA 0.27 0.10 0.52 -0.75 4.63 4.76 1xz0A1 ASP 34 HB2 0.44 0.01 0.13 -0.04 2.71 3.26 1xz0A1 ASP 34 HB3 0.42 0.03 0.01 -0.04 2.70 3.12 1xz0A1 LEU 35 H 0.38 0.26 -0.07 -0.55 8.37 8.40 1xz0A1 LEU 35 HA 0.37 0.06 0.47 -0.75 4.35 4.50 1xz0A1 LEU 35 HB2 0.31 -0.03 0.13 -0.04 1.64 2.01 1xz0A1 LEU 35 HB3 0.33 0.02 0.17 -0.04 1.64 2.11 1xz0A1 LEU 35 HG 0.40 0.18 -0.15 -0.04 1.64 2.03 1xz0A1 LEU 35 HD13 0.39 -0.01 0.02 -0.04 0.93 1.30 1xz0A1 LEU 35 HD23 0.19 -0.02 -0.01 -0.04 0.89 1.01 1xz0A1 GLN 36 H 0.12 0.14 0.20 -0.55 8.47 8.39 1xz0A1 GLN 36 HA -0.93 0.11 0.69 -0.75 4.36 3.48 1xz0A1 GLN 36 HB2 -1.07 0.03 0.15 -0.04 2.15 1.22 1xz0A1 GLN 36 HB3 -0.36 -0.01 0.06 -0.04 2.02 1.67 1xz0A1 GLN 36 HG2 -0.57 -0.09 0.06 -0.04 2.40 1.76 1xz0A1 GLN 36 HG3 -1.69 0.06 0.15 -0.04 2.39 0.87 1xz0A1 GLN 36 HE21 -0.13 -0.06 0.02 -0.04 6.97 6.76 1xz0A1 GLN 36 HE22 -0.28 0.24 0.14 -0.04 7.69 7.74 1xz0A1 THR 37 H -0.22 0.44 0.39 -0.55 8.28 8.34 1xz0A1 THR 37 HA 0.03 0.17 0.74 -0.75 4.39 4.58 1xz0A1 THR 37 HB -0.09 -0.07 0.11 -0.04 4.32 4.22 1xz0A1 THR 37 HG23 0.29 0.03 -0.22 -0.04 1.22 1.28 1xz0A1 HIS 38 H -0.11 0.26 0.40 -0.55 8.41 8.42 1xz0A1 HIS 38 HA -0.24 0.36 1.01 -0.75 4.63 5.00 1xz0A1 HIS 38 HB2 -0.02 -0.16 0.13 -0.04 3.26 3.16 1xz0A1 HIS 38 HB3 -0.18 0.03 0.06 -0.04 3.20 3.06 1xz0A1 HIS 38 HD2 -0.56 -0.04 -0.10 -0.04 6.97 6.23 1xz0A1 HIS 38 HE1 0.46 0.02 -0.07 -0.04 7.75 8.12 1xz0A1 THR 39 H -0.18 0.48 0.41 -0.55 8.28 8.44 1xz0A1 THR 39 HA -0.00 0.19 0.81 -0.75 4.39 4.63 1xz0A1 THR 39 HB -0.12 -0.04 -0.10 -0.04 4.32 4.03 1xz0A1 THR 39 HG23 -0.02 0.02 0.15 -0.04 1.22 1.33 1xz0A1 TRP 40 H 0.19 0.44 0.33 -0.55 7.97 8.37 1xz0A1 TRP 40 HA -0.13 0.18 0.89 -0.75 4.62 4.80 1xz0A1 TRP 40 HB2 -0.08 -0.01 -0.01 -0.04 3.23 3.09 1xz0A1 TRP 40 HB3 -0.00 -0.01 0.24 -0.04 3.23 3.42 1xz0A1 TRP 40 HD1 0.00 -0.04 -0.11 -0.04 7.22 7.03 1xz0A1 TRP 40 HE1 -0.00 0.02 -0.13 -0.04 10.20 10.06 1xz0A1 TRP 40 HE3 -0.18 -0.02 -0.18 -0.04 7.59 7.17 1xz0A1 TRP 40 HZ2 0.03 0.05 -0.15 -0.04 7.44 7.32 1xz0A1 TRP 40 HZ3 -0.01 -0.02 -0.14 -0.04 7.13 6.92 1xz0A1 TRP 40 HH2 0.06 0.15 -0.14 -0.04 7.19 7.22 1xz0A1 ASP 41 H -0.85 0.70 0.25 -0.55 8.40 7.95 1xz0A1 ASP 41 HA -0.24 0.14 0.80 -0.75 4.63 4.57 1xz0A1 ASP 41 HB2 -0.25 0.06 -0.08 -0.04 2.71 2.40 1xz0A1 ASP 41 HB3 -0.39 0.06 0.13 -0.04 2.70 2.45 1xz0A1 SER 42 H -0.15 0.28 0.16 -0.55 8.46 8.20 1xz0A1 SER 42 HA -0.19 0.05 0.19 -0.75 4.49 3.79 1xz0A1 SER 42 HB2 -0.00 0.04 0.04 -0.04 3.95 3.98 1xz0A1 SER 42 HB3 0.12 0.06 0.05 -0.04 3.93 4.12 1xz0A1 ASN 43 H -0.11 0.06 -0.07 -0.55 8.53 7.86 1xz0A1 ASN 43 HA -0.06 0.07 0.35 -0.75 4.76 4.37 1xz0A1 ASN 43 HB2 -0.10 -0.05 0.04 -0.04 2.88 2.73 1xz0A1 ASN 43 HB3 -0.07 0.06 0.02 -0.04 2.79 2.76 1xz0A1 ASN 43 HD21 -0.05 0.04 0.04 -0.04 7.03 7.01 1xz0A1 ASN 43 HD22 -0.08 -0.03 0.04 -0.04 7.74 7.63 1xz0A1 SER 44 H -0.19 0.07 -0.31 -0.55 8.46 7.48 1xz0A1 SER 44 HA -0.09 0.21 0.90 -0.75 4.49 4.75 1xz0A1 SER 44 HB2 -0.12 0.01 0.03 -0.04 3.95 3.84 1xz0A1 SER 44 HB3 -0.12 -0.05 -0.05 -0.04 3.93 3.67 1xz0A1 SER 45 H -0.35 0.40 0.15 -0.55 8.46 8.11 1xz0A1 SER 45 HA -0.55 -0.08 0.23 -0.75 4.49 3.35 1xz0A1 SER 45 HB2 -0.04 0.05 -0.43 -0.04 3.95 3.49 1xz0A1 SER 45 HB3 -0.03 0.06 0.22 -0.04 3.93 4.13 1xz0A1 THR 46 H -0.91 0.19 0.14 -0.55 8.28 7.15 1xz0A1 THR 46 HA -0.34 0.17 0.84 -0.75 4.39 4.31 1xz0A1 THR 46 HB -0.18 0.02 0.04 -0.04 4.32 4.16 1xz0A1 THR 46 HG23 -0.17 0.02 -0.45 -0.04 1.22 0.58 1xz0A1 ILE 47 H -0.14 0.16 0.16 -0.55 8.25 7.88 1xz0A1 ILE 47 HA -0.18 0.16 0.91 -0.75 4.18 4.31 1xz0A1 ILE 47 HB -0.29 -0.01 0.05 -0.04 1.89 1.60 1xz0A1 ILE 47 HG12 0.21 -0.00 -0.09 -0.04 1.49 1.57 1xz0A1 ILE 47 HG13 0.18 -0.02 -0.01 -0.04 1.21 1.32 1xz0A1 ILE 47 HG23 -0.61 0.00 -0.16 -0.04 0.93 0.12 1xz0A1 ILE 47 HD13 0.06 0.01 -0.11 -0.04 0.88 0.81 1xz0A1 VAL 48 H -0.33 0.66 0.38 -0.55 8.24 8.40 1xz0A1 VAL 48 HA -0.30 0.15 0.89 -0.75 4.13 4.13 1xz0A1 VAL 48 HB -0.23 -0.05 0.15 -0.04 2.12 1.95 1xz0A1 VAL 48 HG13 -0.21 0.00 -0.30 -0.04 0.97 0.42 1xz0A1 VAL 48 HG23 -0.22 0.00 -0.20 -0.04 0.95 0.49 1xz0A1 PHE 49 H -0.12 0.19 0.10 -0.55 8.34 7.95 1xz0A1 PHE 49 HA -0.41 0.15 0.70 -0.75 4.62 4.31 1xz0A1 PHE 49 HB2 -0.28 0.00 0.13 -0.04 3.15 2.96 1xz0A1 PHE 49 HB3 -0.33 0.06 0.02 -0.04 3.06 2.77 1xz0A1 PHE 49 HD2 -0.34 0.03 -0.11 -0.04 7.28 6.81 1xz0A1 PHE 49 HE2 -1.26 0.05 -0.10 -0.04 7.38 6.03 1xz0A1 PHE 49 HZ -1.74 -0.04 -0.08 -0.04 7.32 5.41 1xz0A1 LEU 50 H -0.38 0.50 0.24 -0.55 8.37 8.18 1xz0A1 LEU 50 HA -0.39 0.08 0.39 -0.75 4.35 3.67 1xz0A1 LEU 50 HB2 -0.48 0.05 -0.05 -0.04 1.64 1.12 1xz0A1 LEU 50 HB3 -0.71 0.01 -0.01 -0.04 1.64 0.89 1xz0A1 LEU 50 HG -0.32 0.01 -0.27 -0.04 1.64 1.02 1xz0A1 LEU 50 HD13 -0.30 -0.01 -0.31 -0.04 0.93 0.26 1xz0A1 LEU 50 HD23 -0.30 -0.01 -0.14 -0.04 0.89 0.41 1xz0A1 TRP 51 H -0.30 0.12 -0.04 -0.55 7.97 7.20 1xz0A1 TRP 51 HA -0.44 0.28 0.81 -0.75 4.62 4.51 1xz0A1 TRP 51 HB2 -1.72 -0.09 -0.01 -0.04 3.23 1.37 1xz0A1 TRP 51 HB3 -1.48 -0.01 0.07 -0.04 3.23 1.76 1xz0A1 TRP 51 HD1 -0.66 -0.07 0.03 -0.04 7.22 6.48 1xz0A1 TRP 51 HE1 -0.14 0.28 0.03 -0.04 10.20 10.34 1xz0A1 TRP 51 HE3 -0.24 -0.04 0.07 -0.04 7.59 7.33 1xz0A1 TRP 51 HZ2 0.01 0.00 -0.01 -0.04 7.44 7.40 1xz0A1 TRP 51 HZ3 -0.20 -0.01 0.02 -0.04 7.13 6.91 1xz0A1 TRP 51 HH2 -0.04 0.03 -0.00 -0.04 7.19 7.14 1xz0A1 PRO 52 HA -0.11 0.09 0.47 -0.51 4.44 4.37 1xz0A1 PRO 52 HB2 0.10 0.04 0.06 -0.04 2.28 2.43 1xz0A1 PRO 52 HB3 0.00 0.04 0.11 -0.04 2.02 2.13 1xz0A1 PRO 52 HG2 0.05 0.06 0.09 -0.04 2.03 2.19 1xz0A1 PRO 52 HG3 -0.04 0.06 0.08 -0.04 2.03 2.08 1xz0A1 PRO 52 HD2 0.05 0.11 0.21 -0.04 3.68 4.01 1xz0A1 PRO 52 HD3 -0.10 0.22 0.16 -0.04 3.65 3.89 1xz0A1 TRP 53 H -0.47 0.13 -0.27 -0.55 7.97 6.80 1xz0A1 TRP 53 HA 0.03 0.15 0.64 -0.75 4.62 4.69 1xz0A1 TRP 53 HB2 -0.01 -0.03 -0.13 -0.04 3.23 3.02 1xz0A1 TRP 53 HB3 -0.00 0.15 0.01 -0.04 3.23 3.34 1xz0A1 TRP 53 HD1 -0.00 0.01 0.03 -0.04 7.22 7.21 1xz0A1 TRP 53 HE1 -0.34 0.04 0.02 -0.04 10.20 9.88 1xz0A1 TRP 53 HE3 -0.05 0.00 -0.16 -0.04 7.59 7.34 1xz0A1 TRP 53 HZ2 -1.86 0.04 -0.01 -0.04 7.44 5.57 1xz0A1 TRP 53 HZ3 -0.09 -0.01 -0.08 -0.04 7.13 6.90 1xz0A1 TRP 53 HH2 -0.56 0.04 -0.04 -0.04 7.19 6.59 1xz0A1 SER 54 H -0.20 0.62 -0.39 -0.55 8.46 7.94 1xz0A1 SER 54 HA 0.09 0.11 0.57 -0.75 4.49 4.51 1xz0A1 SER 54 HB2 -0.02 0.11 0.12 -0.04 3.95 4.12 1xz0A1 SER 54 HB3 -0.18 -0.02 0.12 -0.04 3.93 3.81 1xz0A1 ARG 55 H 0.02 0.20 -0.30 -0.55 8.46 7.84 1xz0A1 ARG 55 HA 0.41 0.05 0.48 -0.75 4.34 4.52 1xz0A1 ARG 55 HB2 0.09 0.12 -0.04 -0.04 1.90 2.03 1xz0A1 ARG 55 HB3 0.19 -0.01 0.03 -0.04 1.80 1.98 1xz0A1 ARG 55 HG2 -1.17 -0.06 -0.05 -0.04 1.67 0.34 1xz0A1 ARG 55 HG3 -0.31 0.13 0.06 -0.04 1.67 1.51 1xz0A1 ARG 55 HD2 -0.31 0.04 0.04 -0.04 3.22 2.95 1xz0A1 ARG 55 HD3 -0.14 0.02 0.01 -0.04 3.22 3.06 1xz0A1 GLY 56 H 0.26 0.23 -0.44 -0.55 8.43 7.93 1xz0A1 GLY 56 HA2 0.12 0.16 0.12 -0.51 4.01 3.90 1xz0A1 GLY 56 HA3 0.09 -0.03 0.25 -0.51 4.01 3.81 1xz0A1 ASN 57 H 0.12 0.09 0.10 -0.55 8.53 8.30 1xz0A1 ASN 57 HA 0.17 0.23 0.81 -0.75 4.76 5.22 1xz0A1 ASN 57 HB2 0.12 -0.01 0.17 -0.04 2.88 3.12 1xz0A1 ASN 57 HB3 0.10 0.04 -0.00 -0.04 2.79 2.88 1xz0A1 ASN 57 HD21 0.12 0.01 0.02 -0.04 7.03 7.14 1xz0A1 ASN 57 HD22 0.09 0.01 0.04 -0.04 7.74 7.83 1xz0A1 PHE 58 H 0.43 0.47 -0.19 -0.55 8.34 8.50 1xz0A1 PHE 58 HA -0.02 0.07 0.68 -0.75 4.62 4.59 1xz0A1 PHE 58 HB2 0.03 0.30 0.13 -0.04 3.15 3.57 1xz0A1 PHE 58 HB3 -0.61 -0.06 -0.01 -0.04 3.06 2.34 1xz0A1 PHE 58 HD2 -0.51 -0.06 -0.34 -0.04 7.28 6.34 1xz0A1 PHE 58 HE2 -0.16 0.01 -0.12 -0.04 7.38 7.07 1xz0A1 PHE 58 HZ -0.01 0.11 -0.01 -0.04 7.32 7.36 1xz0A1 SER 59 H -0.03 0.06 0.17 -0.55 8.46 8.11 1xz0A1 SER 59 HA 0.16 0.26 0.60 -0.75 4.49 4.75 1xz0A1 SER 59 HB2 0.05 -0.02 0.15 -0.04 3.95 4.10 1xz0A1 SER 59 HB3 0.03 0.15 0.08 -0.04 3.93 4.14 1xz0A1 ASN 60 H 0.12 0.21 0.18 -0.55 8.53 8.50 1xz0A1 ASN 60 HA 0.29 0.13 0.39 -0.75 4.76 4.81 1xz0A1 ASN 60 HB2 0.08 -0.02 0.10 -0.04 2.88 3.01 1xz0A1 ASN 60 HB3 0.10 0.07 0.07 -0.04 2.79 2.98 1xz0A1 ASN 60 HD21 0.01 0.06 0.03 -0.04 7.03 7.09 1xz0A1 ASN 60 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 1xz0A1 GLU 61 H 0.07 0.10 -0.04 -0.55 8.60 8.19 1xz0A1 GLU 61 HA 0.06 0.10 0.43 -0.75 4.29 4.12 1xz0A1 GLU 61 HB2 0.03 0.06 0.11 -0.04 2.09 2.24 1xz0A1 GLU 61 HB3 0.01 -0.09 0.06 -0.04 1.99 1.93 1xz0A1 GLU 61 HG2 -0.01 0.04 -0.02 -0.04 2.34 2.30 1xz0A1 GLU 61 HG3 -0.01 0.02 -0.26 -0.04 2.34 2.04 1xz0A1 GLU 62 H 0.00 0.11 -0.35 -0.55 8.60 7.82 1xz0A1 GLU 62 HA -0.06 0.08 0.39 -0.75 4.29 3.95 1xz0A1 GLU 62 HB2 -0.22 -0.02 0.08 -0.04 2.09 1.89 1xz0A1 GLU 62 HB3 -0.28 0.08 0.11 -0.04 1.99 1.85 1xz0A1 GLU 62 HG2 -0.40 0.03 -0.14 -0.04 2.34 1.78 1xz0A1 GLU 62 HG3 -0.23 -0.02 0.04 -0.04 2.34 2.09 1xz0A1 TRP 63 H 0.18 0.51 -0.01 -0.55 7.97 8.10 1xz0A1 TRP 63 HA 0.16 0.02 0.47 -0.75 4.62 4.52 1xz0A1 TRP 63 HB2 0.12 0.05 0.13 -0.04 3.23 3.49 1xz0A1 TRP 63 HB3 0.22 -0.02 -0.04 -0.04 3.23 3.35 1xz0A1 TRP 63 HD1 0.09 0.01 -0.35 -0.04 7.22 6.93 1xz0A1 TRP 63 HE1 0.16 0.18 0.03 -0.04 10.20 10.53 1xz0A1 TRP 63 HE3 0.16 -0.07 0.01 -0.04 7.59 7.64 1xz0A1 TRP 63 HZ2 0.30 0.15 0.02 -0.04 7.44 7.87 1xz0A1 TRP 63 HZ3 -0.15 -0.04 -0.07 -0.04 7.13 6.83 1xz0A1 TRP 63 HH2 -0.25 0.02 -0.05 -0.04 7.19 6.87 1xz0A1 LYS 64 H 0.24 0.69 -0.19 -0.55 8.42 8.60 1xz0A1 LYS 64 HA 0.18 0.02 0.48 -0.75 4.32 4.25 1xz0A1 LYS 64 HB2 0.12 0.17 0.17 -0.04 1.87 2.29 1xz0A1 LYS 64 HB3 0.09 0.03 -0.01 -0.04 1.79 1.86 1xz0A1 LYS 64 HG2 0.07 -0.01 0.00 -0.04 1.46 1.48 1xz0A1 LYS 64 HG3 0.10 -0.03 0.07 -0.04 1.46 1.56 1xz0A1 LYS 64 HD2 0.10 -0.01 0.01 -0.04 1.69 1.74 1xz0A1 LYS 64 HD3 0.11 0.06 -0.05 -0.04 1.68 1.75 1xz0A1 LYS 64 HE2 0.06 -0.03 -0.04 -0.04 2.99 2.94 1xz0A1 LYS 64 HE3 0.05 0.02 -0.01 -0.04 2.99 3.01 1xz0A1 GLU 65 H 0.09 0.36 -0.14 -0.55 8.60 8.37 1xz0A1 GLU 65 HA 0.08 0.02 0.53 -0.75 4.29 4.17 1xz0A1 GLU 65 HB2 0.03 0.03 0.14 -0.04 2.09 2.24 1xz0A1 GLU 65 HB3 0.01 0.11 0.19 -0.04 1.99 2.26 1xz0A1 GLU 65 HG2 -0.00 -0.00 -0.01 -0.04 2.34 2.28 1xz0A1 GLU 65 HG3 0.03 -0.03 -0.14 -0.04 2.34 2.16 1xz0A1 LEU 66 H 0.11 0.63 -0.01 -0.55 8.37 8.55 1xz0A1 LEU 66 HA 0.16 0.00 0.49 -0.75 4.35 4.24 1xz0A1 LEU 66 HB2 0.21 0.10 0.18 -0.04 1.64 2.08 1xz0A1 LEU 66 HB3 0.25 -0.04 -0.03 -0.04 1.64 1.78 1xz0A1 LEU 66 HG -0.09 -0.00 -0.02 -0.04 1.64 1.49 1xz0A1 LEU 66 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.98 1xz0A1 LEU 66 HD23 -0.15 -0.02 -0.08 -0.04 0.89 0.60 1xz0A1 GLU 67 H 0.25 0.41 -0.43 -0.55 8.60 8.28 1xz0A1 GLU 67 HA 0.40 -0.01 0.56 -0.75 4.29 4.48 1xz0A1 GLU 67 HB2 0.21 0.15 0.23 -0.04 2.09 2.65 1xz0A1 GLU 67 HB3 0.23 0.04 0.02 -0.04 1.99 2.25 1xz0A1 GLU 67 HG2 0.30 -0.10 0.06 -0.04 2.34 2.55 1xz0A1 GLU 67 HG3 0.26 0.10 0.04 -0.04 2.34 2.71 1xz0A1 THR 68 H 0.16 0.48 0.04 -0.55 8.28 8.41 1xz0A1 THR 68 HA 0.13 0.04 0.50 -0.75 4.39 4.31 1xz0A1 THR 68 HB 0.08 0.09 0.10 -0.04 4.32 4.55 1xz0A1 THR 68 HG23 0.06 -0.02 0.02 -0.04 1.22 1.24 1xz0A1 LEU 69 H 0.13 0.38 -0.41 -0.55 8.37 7.92 1xz0A1 LEU 69 HA -0.02 0.01 0.26 -0.75 4.35 3.85 1xz0A1 LEU 69 HB2 0.05 0.13 0.11 -0.04 1.64 1.88 1xz0A1 LEU 69 HB3 0.07 0.11 0.08 -0.04 1.64 1.86 1xz0A1 LEU 69 HG -0.17 -0.07 -0.06 -0.04 1.64 1.29 1xz0A1 LEU 69 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 1xz0A1 LEU 69 HD23 -0.19 -0.00 -0.08 -0.04 0.89 0.57 1xz0A1 PHE 70 H 0.28 0.47 -0.07 -0.55 8.34 8.46 1xz0A1 PHE 70 HA -0.38 -0.01 0.44 -0.75 4.62 3.92 1xz0A1 PHE 70 HB2 -0.38 0.11 0.09 -0.04 3.15 2.93 1xz0A1 PHE 70 HB3 -1.40 -0.05 -0.07 -0.04 3.06 1.50 1xz0A1 PHE 70 HD2 -0.29 0.18 0.03 -0.04 7.28 7.16 1xz0A1 PHE 70 HE2 -0.08 -0.00 -0.06 -0.04 7.38 7.20 1xz0A1 PHE 70 HZ -0.04 -0.00 -0.07 -0.04 7.32 7.17 1xz0A1 ARG 71 H 0.13 0.59 -0.26 -0.55 8.46 8.36 1xz0A1 ARG 71 HA 0.26 -0.02 0.37 -0.75 4.34 4.19 1xz0A1 ARG 71 HB2 0.36 0.15 0.13 -0.04 1.90 2.50 1xz0A1 ARG 71 HB3 0.14 0.09 0.14 -0.04 1.80 2.13 1xz0A1 ARG 71 HG2 0.17 -0.06 -0.07 -0.04 1.67 1.66 1xz0A1 ARG 71 HG3 0.31 -0.00 0.03 -0.04 1.67 1.97 1xz0A1 ARG 71 HD2 0.10 -0.04 -0.03 -0.04 3.22 3.21 1xz0A1 ARG 71 HD3 0.12 0.01 -0.00 -0.04 3.22 3.30 1xz0A1 ILE 72 H -0.01 0.49 -0.20 -0.55 8.25 7.98 1xz0A1 ILE 72 HA 0.00 0.01 0.29 -0.75 4.18 3.73 1xz0A1 ILE 72 HB -0.04 0.12 0.17 -0.04 1.89 2.10 1xz0A1 ILE 72 HG12 0.02 -0.05 0.03 -0.04 1.49 1.44 1xz0A1 ILE 72 HG13 0.04 0.09 0.09 -0.04 1.21 1.39 1xz0A1 ILE 72 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1xz0A1 ILE 72 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 1xz0A1 ARG 73 H -0.19 0.56 -0.06 -0.55 8.46 8.21 1xz0A1 ARG 73 HA -0.15 0.00 0.27 -0.75 4.34 3.70 1xz0A1 ARG 73 HB2 -0.43 0.07 0.09 -0.04 1.90 1.58 1xz0A1 ARG 73 HB3 -0.36 -0.05 -0.06 -0.04 1.80 1.30 1xz0A1 ARG 73 HG2 -0.16 -0.06 -0.01 -0.04 1.67 1.39 1xz0A1 ARG 73 HG3 -0.22 0.21 0.06 -0.04 1.67 1.68 1xz0A1 ARG 73 HD2 -0.33 -0.00 -0.08 -0.04 3.22 2.76 1xz0A1 ARG 73 HD3 -0.26 -0.02 -0.06 -0.04 3.22 2.84 1xz0A1 THR 74 H -0.32 0.56 -0.14 -0.55 8.28 7.82 1xz0A1 THR 74 HA -0.58 0.02 0.30 -0.75 4.39 3.38 1xz0A1 THR 74 HB -0.29 -0.06 -0.01 -0.04 4.32 3.92 1xz0A1 THR 74 HG23 -0.67 0.02 0.01 -0.04 1.22 0.54 1xz0A1 ILE 75 H -0.05 0.35 -0.22 -0.55 8.25 7.78 1xz0A1 ILE 75 HA 0.16 0.06 0.54 -0.75 4.18 4.19 1xz0A1 ILE 75 HB 0.05 0.06 0.13 -0.04 1.89 2.09 1xz0A1 ILE 75 HG12 0.10 -0.05 0.00 -0.04 1.49 1.50 1xz0A1 ILE 75 HG13 0.06 0.12 0.09 -0.04 1.21 1.44 1xz0A1 ILE 75 HG23 0.12 -0.01 -0.09 -0.04 0.93 0.90 1xz0A1 ILE 75 HD13 0.09 -0.00 0.00 -0.04 0.88 0.93 1xz0A1 ARG 76 H 0.01 0.53 0.06 -0.55 8.46 8.51 1xz0A1 ARG 76 HA 0.06 0.00 0.42 -0.75 4.34 4.07 1xz0A1 ARG 76 HB2 -0.03 0.08 0.14 -0.04 1.90 2.04 1xz0A1 ARG 76 HB3 0.00 -0.03 -0.08 -0.04 1.80 1.65 1xz0A1 ARG 76 HG2 0.02 -0.04 0.03 -0.04 1.67 1.65 1xz0A1 ARG 76 HG3 0.01 0.03 0.10 -0.04 1.67 1.78 1xz0A1 ARG 76 HD2 -0.02 0.02 -0.09 -0.04 3.22 3.09 1xz0A1 ARG 76 HD3 -0.02 -0.04 -0.05 -0.04 3.22 3.07 1xz0A1 SER 77 H -0.05 0.74 -0.19 -0.55 8.46 8.41 1xz0A1 SER 77 HA 0.08 -0.01 0.34 -0.75 4.49 4.14 1xz0A1 SER 77 HB2 -0.37 0.06 0.06 -0.04 3.95 3.67 1xz0A1 SER 77 HB3 -0.04 -0.07 -0.04 -0.04 3.93 3.74 1xz0A1 PHE 78 H 0.31 0.42 -0.32 -0.55 8.34 8.19 1xz0A1 PHE 78 HA 0.56 -0.02 0.37 -0.75 4.62 4.78 1xz0A1 PHE 78 HB2 0.37 0.15 0.19 -0.04 3.15 3.82 1xz0A1 PHE 78 HB3 0.19 0.04 0.22 -0.04 3.06 3.47 1xz0A1 PHE 78 HD2 0.25 -0.01 -0.05 -0.04 7.28 7.43 1xz0A1 PHE 78 HE2 -0.31 -0.01 -0.09 -0.04 7.38 6.93 1xz0A1 PHE 78 HZ -0.25 -0.05 -0.15 -0.04 7.32 6.83 1xz0A1 GLU 79 H 0.25 0.89 0.03 -0.55 8.60 9.23 1xz0A1 GLU 79 HA 0.06 0.01 0.34 -0.75 4.29 3.95 1xz0A1 GLU 79 HB2 0.12 0.08 0.07 -0.04 2.09 2.32 1xz0A1 GLU 79 HB3 0.09 -0.05 0.02 -0.04 1.99 2.00 1xz0A1 GLU 79 HG2 0.16 -0.03 -0.00 -0.04 2.34 2.43 1xz0A1 GLU 79 HG3 0.18 0.04 -0.01 -0.04 2.34 2.51 1xz0A1 GLY 80 H 0.16 0.50 -0.40 -0.55 8.43 8.15 1xz0A1 GLY 80 HA2 0.16 0.02 0.45 -0.51 4.01 4.13 1xz0A1 GLY 80 HA3 0.16 0.08 0.26 -0.51 4.01 4.00 1xz0A1 ILE 81 H 0.22 0.54 -0.06 -0.55 8.25 8.39 1xz0A1 ILE 81 HA 0.19 0.03 0.63 -0.75 4.18 4.28 1xz0A1 ILE 81 HB 0.32 0.15 0.13 -0.04 1.89 2.45 1xz0A1 ILE 81 HG12 0.27 -0.04 0.00 -0.04 1.49 1.68 1xz0A1 ILE 81 HG13 0.29 0.03 0.01 -0.04 1.21 1.51 1xz0A1 ILE 81 HG23 0.00 -0.02 -0.17 -0.04 0.93 0.71 1xz0A1 ILE 81 HD13 0.42 -0.01 -0.06 -0.04 0.88 1.18 1xz0A1 ARG 82 H 0.05 0.37 -0.26 -0.55 8.46 8.07 1xz0A1 ARG 82 HA -0.12 0.06 0.46 -0.75 4.34 3.99 1xz0A1 ARG 82 HB2 0.04 0.07 0.08 -0.04 1.90 2.05 1xz0A1 ARG 82 HB3 0.04 0.14 0.07 -0.04 1.80 2.01 1xz0A1 ARG 82 HG2 0.11 -0.04 0.03 -0.04 1.67 1.73 1xz0A1 ARG 82 HG3 0.19 0.01 0.01 -0.04 1.67 1.84 1xz0A1 ARG 82 HD2 0.05 -0.03 -0.08 -0.04 3.22 3.11 1xz0A1 ARG 82 HD3 0.09 0.02 -0.01 -0.04 3.22 3.27 1xz0A1 ARG 83 H 0.07 0.27 -0.20 -0.55 8.46 8.05 1xz0A1 ARG 83 HA -0.02 0.11 0.65 -0.75 4.34 4.34 1xz0A1 ARG 83 HB2 -0.08 -0.04 0.09 -0.04 1.90 1.83 1xz0A1 ARG 83 HB3 0.00 0.05 0.10 -0.04 1.80 1.91 1xz0A1 ARG 83 HG2 0.12 0.04 0.16 -0.04 1.67 1.95 1xz0A1 ARG 83 HG3 -0.10 0.04 -0.18 -0.04 1.67 1.39 1xz0A1 ARG 83 HD2 0.05 -0.02 -0.02 -0.04 3.22 3.18 1xz0A1 ARG 83 HD3 -0.12 -0.03 -0.04 -0.04 3.22 2.99 1xz0A1 TYR 84 H 0.20 0.46 -0.15 -0.55 8.29 8.24 1xz0A1 TYR 84 HA -0.06 0.08 0.72 -0.75 4.56 4.54 1xz0A1 TYR 84 HB2 0.02 0.21 0.16 -0.04 3.06 3.41 1xz0A1 TYR 84 HB3 -0.07 -0.07 0.07 -0.04 2.98 2.86 1xz0A1 TYR 84 HD2 -0.05 0.11 0.05 -0.04 7.15 7.22 1xz0A1 TYR 84 HE2 -0.02 -0.02 -0.02 -0.04 6.85 6.75 1xz0A1 ALA 85 H 0.01 0.25 -0.59 -0.55 8.40 7.52 1xz0A1 ALA 85 HA -0.26 -0.02 0.28 -0.75 4.34 3.58 1xz0A1 ALA 85 HB3 -0.06 0.09 0.06 -0.04 1.41 1.47 1xz0A1 HIS 86 H 0.06 0.20 -0.16 -0.55 8.41 7.97 1xz0A1 HIS 86 HA -0.05 0.10 0.30 -0.75 4.63 4.23 1xz0A1 HIS 86 HB2 -0.02 0.02 0.10 -0.04 3.26 3.33 1xz0A1 HIS 86 HB3 -0.07 0.01 0.06 -0.04 3.20 3.17 1xz0A1 HIS 86 HD2 -0.05 -0.01 -0.25 -0.04 6.97 6.62 1xz0A1 HIS 86 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 1xz0A1 GLU 87 H -0.04 0.14 -0.33 -0.55 8.60 7.82 1xz0A1 GLU 87 HA -0.08 0.10 0.57 -0.75 4.29 4.13 1xz0A1 GLU 87 HB2 -0.11 -0.01 -0.01 -0.04 2.09 1.92 1xz0A1 GLU 87 HB3 -0.01 -0.03 0.06 -0.04 1.99 1.97 1xz0A1 GLU 87 HG2 -0.10 -0.05 0.03 -0.04 2.34 2.19 1xz0A1 GLU 87 HG3 -0.09 0.10 0.09 -0.04 2.34 2.40 1xz0A1 LEU 88 H -0.31 0.55 0.02 -0.55 8.37 8.08 1xz0A1 LEU 88 HA -0.36 0.03 0.61 -0.75 4.35 3.88 1xz0A1 LEU 88 HB2 -1.04 0.08 0.06 -0.04 1.64 0.71 1xz0A1 LEU 88 HB3 -1.45 -0.06 0.07 -0.04 1.64 0.16 1xz0A1 LEU 88 HG -0.26 0.06 0.03 -0.04 1.64 1.43 1xz0A1 LEU 88 HD13 -0.32 -0.02 -0.05 -0.04 0.93 0.50 1xz0A1 LEU 88 HD23 -0.22 0.01 -0.02 -0.04 0.89 0.61 1xz0A1 GLN 89 H -0.33 0.21 -0.76 -0.55 8.47 7.05 1xz0A1 GLN 89 HA -0.23 0.11 0.21 -0.75 4.36 3.69 1xz0A1 GLN 89 HB2 -0.14 0.10 -0.07 -0.04 2.15 2.00 1xz0A1 GLN 89 HB3 -0.09 -0.08 0.15 -0.04 2.02 1.95 1xz0A1 GLN 89 HG2 -0.15 -0.00 0.01 -0.04 2.40 2.22 1xz0A1 GLN 89 HG3 -0.16 0.19 -0.22 -0.04 2.39 2.16 1xz0A1 GLN 89 HE21 -0.02 -0.08 0.00 -0.04 6.97 6.83 1xz0A1 GLN 89 HE22 -0.06 0.03 0.01 -0.04 7.69 7.64 1xz0A1 PHE 90 H -0.58 0.16 -0.31 -0.55 8.34 7.06 1xz0A1 PHE 90 HA -0.38 0.04 0.58 -0.75 4.62 4.11 1xz0A1 PHE 90 HB2 -0.86 -0.04 0.02 -0.04 3.15 2.23 1xz0A1 PHE 90 HB3 -1.82 -0.01 -0.10 -0.04 3.06 1.08 1xz0A1 PHE 90 HD2 -0.86 0.04 -0.08 -0.04 7.28 6.34 1xz0A1 PHE 90 HE2 -0.99 -0.02 -0.07 -0.04 7.38 6.26 1xz0A1 PHE 90 HZ -1.12 -0.04 -0.07 -0.04 7.32 6.05 1xz0A1 GLU 91 H 0.02 0.15 0.11 -0.55 8.60 8.34 1xz0A1 GLU 91 HA 0.05 0.11 0.79 -0.75 4.29 4.50 1xz0A1 GLU 91 HB2 0.06 0.00 0.06 -0.04 2.09 2.17 1xz0A1 GLU 91 HB3 0.09 0.08 -0.10 -0.04 1.99 2.01 1xz0A1 GLU 91 HG2 0.06 -0.03 -0.03 -0.04 2.34 2.30 1xz0A1 GLU 91 HG3 0.09 -0.04 -0.01 -0.04 2.34 2.35 1xz0A1 TYR 92 H 0.33 0.08 0.10 -0.55 8.29 8.24 1xz0A1 TYR 92 HA 0.31 -0.00 0.37 -0.75 4.56 4.49 1xz0A1 TYR 92 HB2 0.12 -0.07 0.12 -0.04 3.06 3.19 1xz0A1 TYR 92 HB3 0.12 0.11 0.01 -0.04 2.98 3.18 1xz0A1 TYR 92 HD2 0.26 0.12 -0.07 -0.04 7.15 7.41 1xz0A1 TYR 92 HE2 0.28 0.03 -0.02 -0.04 6.85 7.10 1xz0A1 PRO 93 HA 0.24 0.24 0.51 -0.51 4.44 4.92 1xz0A1 PRO 93 HB2 -0.00 -0.09 -0.00 -0.04 2.28 2.14 1xz0A1 PRO 93 HB3 0.10 0.21 0.26 -0.04 2.02 2.54 1xz0A1 PRO 93 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.02 1xz0A1 PRO 93 HG3 -0.02 -0.02 0.12 -0.04 2.03 2.06 1xz0A1 PRO 93 HD2 0.05 0.05 0.29 -0.04 3.68 4.03 1xz0A1 PRO 93 HD3 0.07 0.07 0.35 -0.04 3.65 4.10 1xz0A1 PHE 94 H -0.12 0.26 0.20 -0.55 8.34 8.13 1xz0A1 PHE 94 HA -0.11 0.11 0.63 -0.75 4.62 4.50 1xz0A1 PHE 94 HB2 -0.11 -0.09 0.15 -0.04 3.15 3.05 1xz0A1 PHE 94 HB3 -0.06 0.38 -0.12 -0.04 3.06 3.22 1xz0A1 PHE 94 HD2 -0.24 0.06 -0.45 -0.04 7.28 6.60 1xz0A1 PHE 94 HE2 -0.65 0.01 -0.20 -0.04 7.38 6.50 1xz0A1 PHE 94 HZ -1.03 0.04 -0.17 -0.04 7.32 6.12 1xz0A1 GLU 95 H 0.00 0.13 0.27 -0.55 8.60 8.45 1xz0A1 GLU 95 HA -0.07 0.28 1.18 -0.75 4.29 4.93 1xz0A1 GLU 95 HB2 -0.08 -0.06 0.07 -0.04 2.09 1.98 1xz0A1 GLU 95 HB3 -0.08 0.02 -0.03 -0.04 1.99 1.86 1xz0A1 GLU 95 HG2 -0.09 0.10 0.01 -0.04 2.34 2.32 1xz0A1 GLU 95 HG3 -0.08 -0.03 -0.18 -0.04 2.34 2.01 1xz0A1 ILE 96 H -0.11 0.72 0.45 -0.55 8.25 8.76 1xz0A1 ILE 96 HA -0.07 0.30 1.08 -0.75 4.18 4.75 1xz0A1 ILE 96 HB -0.22 -0.05 0.12 -0.04 1.89 1.70 1xz0A1 ILE 96 HG12 0.19 -0.08 -0.36 -0.04 1.49 1.21 1xz0A1 ILE 96 HG13 0.09 -0.00 -0.08 -0.04 1.21 1.18 1xz0A1 ILE 96 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.77 1xz0A1 ILE 96 HD13 -0.36 0.03 0.05 -0.04 0.88 0.56 1xz0A1 GLN 97 H -0.03 0.49 0.36 -0.55 8.47 8.75 1xz0A1 GLN 97 HA -0.06 0.37 1.13 -0.75 4.36 5.04 1xz0A1 GLN 97 HB2 0.00 -0.08 0.05 -0.04 2.15 2.08 1xz0A1 GLN 97 HB3 0.02 0.05 0.03 -0.04 2.02 2.09 1xz0A1 GLN 97 HG2 -0.05 0.07 -0.02 -0.04 2.40 2.35 1xz0A1 GLN 97 HG3 -0.07 -0.11 -0.45 -0.04 2.39 1.72 1xz0A1 GLN 97 HE21 -0.03 0.02 -0.08 -0.04 6.97 6.84 1xz0A1 GLN 97 HE22 -0.01 0.04 -0.06 -0.04 7.69 7.62 1xz0A1 VAL 98 H 0.17 0.48 0.43 -0.55 8.24 8.77 1xz0A1 VAL 98 HA 0.23 0.33 1.14 -0.75 4.13 5.07 1xz0A1 VAL 98 HB 0.45 -0.07 0.06 -0.04 2.12 2.52 1xz0A1 VAL 98 HG13 0.30 0.02 -0.09 -0.04 0.97 1.16 1xz0A1 VAL 98 HG23 0.45 -0.01 -0.18 -0.04 0.95 1.16 1xz0A1 THR 99 H 0.22 0.51 0.37 -0.55 8.28 8.83 1xz0A1 THR 99 HA 0.24 0.36 0.86 -0.75 4.39 5.11 1xz0A1 THR 99 HB 0.12 0.01 -0.07 -0.04 4.32 4.35 1xz0A1 THR 99 HG23 0.11 -0.00 -0.03 -0.04 1.22 1.26 1xz0A1 GLY 100 H 0.25 0.50 0.39 -0.55 8.43 9.02 1xz0A1 GLY 100 HA2 0.11 0.18 0.73 -0.51 4.01 4.52 1xz0A1 GLY 100 HA3 0.08 0.00 0.42 -0.51 4.01 4.01 1xz0A1 GLY 101 H -0.52 0.51 0.45 -0.55 8.43 8.33 1xz0A1 GLY 101 HA2 -0.02 -0.03 0.49 -0.51 4.01 3.94 1xz0A1 GLY 101 HA3 -0.04 0.33 0.81 -0.51 4.01 4.60 1xz0A1 CYS 102 H 0.07 0.49 0.45 -0.55 8.50 8.96 1xz0A1 CYS 102 HA -0.14 0.13 0.81 -0.75 4.58 4.63 1xz0A1 CYS 102 HB2 0.03 0.06 0.21 -0.04 2.97 3.23 1xz0A1 CYS 102 HB3 -0.07 0.06 -0.07 -0.04 2.97 2.85 1xz0A1 GLU 103 H 0.12 0.34 0.42 -0.55 8.60 8.94 1xz0A1 GLU 103 HA 0.20 0.15 1.11 -0.75 4.29 5.00 1xz0A1 GLU 103 HB2 0.24 0.36 0.13 -0.04 2.09 2.77 1xz0A1 GLU 103 HB3 0.31 -0.07 -0.21 -0.04 1.99 1.98 1xz0A1 GLU 103 HG2 0.17 -0.05 0.08 -0.04 2.34 2.51 1xz0A1 GLU 103 HG3 0.16 -0.01 -0.26 -0.04 2.34 2.19 1xz0A1 LEU 104 H 0.17 0.72 0.32 -0.55 8.37 9.03 1xz0A1 LEU 104 HA 0.10 0.18 0.98 -0.75 4.35 4.87 1xz0A1 LEU 104 HB2 0.10 0.04 -0.00 -0.04 1.64 1.74 1xz0A1 LEU 104 HB3 0.09 -0.15 -0.23 -0.04 1.64 1.31 1xz0A1 LEU 104 HG 0.06 0.02 -0.57 -0.04 1.64 1.10 1xz0A1 LEU 104 HD13 0.07 -0.03 -0.34 -0.04 0.93 0.60 1xz0A1 LEU 104 HD23 0.04 -0.03 -0.36 -0.04 0.89 0.49 1xz0A1 HIS 105 H 0.15 0.52 0.14 -0.55 8.41 8.68 1xz0A1 HIS 105 HA 0.03 0.13 0.82 -0.75 4.63 4.86 1xz0A1 HIS 105 HB2 0.03 0.04 0.12 -0.04 3.26 3.41 1xz0A1 HIS 105 HB3 0.02 0.00 0.01 -0.04 3.20 3.19 1xz0A1 HIS 105 HD2 0.06 0.09 -0.67 -0.04 6.97 6.40 1xz0A1 HIS 105 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.68 1xz0A1 SER 106 H 0.05 0.18 0.04 -0.55 8.46 8.18 1xz0A1 SER 106 HA 0.03 0.03 0.31 -0.75 4.49 4.10 1xz0A1 SER 106 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 1xz0A1 SER 106 HB3 0.05 -0.04 -0.20 -0.04 3.93 3.70 1xz0A1 GLY 107 H 0.05 0.06 -0.26 -0.55 8.43 7.74 1xz0A1 GLY 107 HA2 0.03 -0.01 0.21 -0.51 4.01 3.72 1xz0A1 GLY 107 HA3 0.02 0.10 0.26 -0.51 4.01 3.88 1xz0A1 LYS 108 H 0.05 0.32 -0.50 -0.55 8.42 7.74 1xz0A1 LYS 108 HA 0.03 0.11 0.80 -0.75 4.32 4.50 1xz0A1 LYS 108 HB2 0.02 0.01 0.01 -0.04 1.87 1.87 1xz0A1 LYS 108 HB3 0.03 0.09 0.03 -0.04 1.79 1.91 1xz0A1 LYS 108 HG2 0.01 0.22 -0.16 -0.04 1.46 1.49 1xz0A1 LYS 108 HG3 0.02 -0.14 0.11 -0.04 1.46 1.40 1xz0A1 LYS 108 HD2 0.01 -0.05 0.03 -0.04 1.69 1.65 1xz0A1 LYS 108 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 1xz0A1 LYS 108 HE2 0.01 0.06 0.02 -0.04 2.99 3.04 1xz0A1 LYS 108 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 1xz0A1 VAL 109 H 0.02 0.11 0.13 -0.55 8.24 7.95 1xz0A1 VAL 109 HA 0.04 0.15 0.60 -0.75 4.13 4.17 1xz0A1 VAL 109 HB 0.02 -0.02 0.15 -0.04 2.12 2.23 1xz0A1 VAL 109 HG13 0.02 -0.02 -0.15 -0.04 0.97 0.78 1xz0A1 VAL 109 HG23 0.04 0.00 0.03 -0.04 0.95 0.98 1xz0A1 SER 110 H 0.02 0.33 0.41 -0.55 8.46 8.67 1xz0A1 SER 110 HA -0.09 0.17 0.70 -0.75 4.49 4.52 1xz0A1 SER 110 HB2 -0.10 -0.10 -0.06 -0.04 3.95 3.66 1xz0A1 SER 110 HB3 -0.16 -0.01 -0.04 -0.04 3.93 3.67 1xz0A1 GLY 111 H 0.03 0.20 0.36 -0.55 8.43 8.46 1xz0A1 GLY 111 HA2 0.01 0.06 0.35 -0.51 4.01 3.92 1xz0A1 GLY 111 HA3 0.03 0.12 0.56 -0.51 4.01 4.21 1xz0A1 SER 112 H 0.03 0.17 0.26 -0.55 8.46 8.37 1xz0A1 SER 112 HA -0.13 0.22 1.24 -0.75 4.49 5.07 1xz0A1 SER 112 HB2 -0.12 0.08 0.27 -0.04 3.95 4.13 1xz0A1 SER 112 HB3 -0.05 0.05 0.06 -0.04 3.93 3.94 1xz0A1 PHE 113 H -0.54 0.54 0.46 -0.55 8.34 8.25 1xz0A1 PHE 113 HA 0.04 0.15 0.77 -0.75 4.62 4.83 1xz0A1 PHE 113 HB2 0.04 -0.04 0.04 -0.04 3.15 3.15 1xz0A1 PHE 113 HB3 0.03 0.09 -0.14 -0.04 3.06 3.01 1xz0A1 PHE 113 HD2 0.04 0.05 -0.33 -0.04 7.28 7.01 1xz0A1 PHE 113 HE2 0.02 -0.01 -0.29 -0.04 7.38 7.06 1xz0A1 PHE 113 HZ 0.04 0.03 -0.25 -0.04 7.32 7.10 1xz0A1 LEU 114 H 0.22 0.23 0.15 -0.55 8.37 8.42 1xz0A1 LEU 114 HA 0.22 0.26 0.73 -0.75 4.35 4.80 1xz0A1 LEU 114 HB2 0.04 0.09 0.18 -0.04 1.64 1.91 1xz0A1 LEU 114 HB3 0.07 -0.02 0.15 -0.04 1.64 1.80 1xz0A1 LEU 114 HG 0.10 -0.03 -0.17 -0.04 1.64 1.50 1xz0A1 LEU 114 HD13 0.17 0.02 -0.06 -0.04 0.93 1.02 1xz0A1 LEU 114 HD23 -0.26 -0.01 -0.05 -0.04 0.89 0.53 1xz0A1 GLN 115 H 0.25 0.61 0.40 -0.55 8.47 9.19 1xz0A1 GLN 115 HA 0.24 0.17 1.15 -0.75 4.36 5.16 1xz0A1 GLN 115 HB2 0.11 -0.01 -0.02 -0.04 2.15 2.19 1xz0A1 GLN 115 HB3 0.10 0.03 0.10 -0.04 2.02 2.21 1xz0A1 GLN 115 HG2 0.21 -0.21 -0.20 -0.04 2.40 2.16 1xz0A1 GLN 115 HG3 0.05 0.04 -0.03 -0.04 2.39 2.41 1xz0A1 GLN 115 HE21 0.00 0.04 -0.05 -0.04 6.97 6.92 1xz0A1 GLN 115 HE22 -0.02 -0.03 -0.07 -0.04 7.69 7.53 1xz0A1 LEU 116 H 0.29 0.77 0.51 -0.55 8.37 9.39 1xz0A1 LEU 116 HA 0.23 0.33 1.24 -0.75 4.35 5.40 1xz0A1 LEU 116 HB2 0.46 -0.03 -0.13 -0.04 1.64 1.90 1xz0A1 LEU 116 HB3 0.44 -0.06 0.13 -0.04 1.64 2.12 1xz0A1 LEU 116 HG 0.24 0.10 0.07 -0.04 1.64 2.01 1xz0A1 LEU 116 HD13 0.35 -0.01 -0.09 -0.04 0.93 1.14 1xz0A1 LEU 116 HD23 0.18 0.00 -0.26 -0.04 0.89 0.76 1xz0A1 ALA 117 H 0.11 0.61 0.44 -0.55 8.40 9.02 1xz0A1 ALA 117 HA 0.13 0.16 1.04 -0.75 4.34 4.91 1xz0A1 ALA 117 HB3 0.02 -0.02 -0.19 -0.04 1.41 1.18 1xz0A1 TYR 118 H 0.06 0.61 0.26 -0.55 8.29 8.67 1xz0A1 TYR 118 HA -0.34 0.26 1.02 -0.75 4.56 4.75 1xz0A1 TYR 118 HB2 -1.14 -0.01 -0.01 -0.04 3.06 1.86 1xz0A1 TYR 118 HB3 -0.65 0.03 0.13 -0.04 2.98 2.44 1xz0A1 TYR 118 HD2 -0.45 0.04 0.05 -0.04 7.15 6.76 1xz0A1 TYR 118 HE2 -0.49 0.01 0.00 -0.04 6.85 6.33 1xz0A1 GLN 119 H -0.38 0.38 0.28 -0.55 8.47 8.20 1xz0A1 GLN 119 HA -0.26 -0.02 0.40 -0.75 4.36 3.72 1xz0A1 GLN 119 HB2 -0.45 0.12 0.05 -0.04 2.15 1.83 1xz0A1 GLN 119 HB3 -0.30 0.03 0.23 -0.04 2.02 1.93 1xz0A1 GLN 119 HG2 -2.08 -0.10 -0.03 -0.04 2.40 0.15 1xz0A1 GLN 119 HG3 -0.96 0.07 0.02 -0.04 2.39 1.48 1xz0A1 GLN 119 HE21 -0.06 0.31 0.22 -0.04 6.97 7.40 1xz0A1 GLN 119 HE22 -0.23 -0.02 0.10 -0.04 7.69 7.50 1xz0A1 GLY 120 H -0.11 0.04 -0.36 -0.55 8.43 7.45 1xz0A1 GLY 120 HA2 -0.06 -0.04 0.20 -0.51 4.01 3.60 1xz0A1 GLY 120 HA3 -0.07 0.13 0.41 -0.51 4.01 3.97 1xz0A1 SER 121 H -0.05 0.45 -0.28 -0.55 8.46 8.03 1xz0A1 SER 121 HA -0.02 0.14 0.91 -0.75 4.49 4.76 1xz0A1 SER 121 HB2 0.04 0.10 0.02 -0.04 3.95 4.08 1xz0A1 SER 121 HB3 0.07 0.03 0.00 -0.04 3.93 3.99 1xz0A1 ASP 122 H -0.11 0.12 0.12 -0.55 8.40 7.98 1xz0A1 ASP 122 HA -0.09 0.03 0.46 -0.75 4.63 4.28 1xz0A1 ASP 122 HB2 -0.88 -0.02 0.11 -0.04 2.71 1.88 1xz0A1 ASP 122 HB3 -1.20 0.02 -0.08 -0.04 2.70 1.40 1xz0A1 PHE 123 H 0.17 0.42 0.45 -0.55 8.34 8.82 1xz0A1 PHE 123 HA 0.15 0.12 0.92 -0.75 4.62 5.05 1xz0A1 PHE 123 HB2 0.10 -0.07 0.08 -0.04 3.15 3.22 1xz0A1 PHE 123 HB3 0.13 0.00 0.07 -0.04 3.06 3.22 1xz0A1 PHE 123 HD2 0.12 0.04 -0.05 -0.04 7.28 7.36 1xz0A1 PHE 123 HE2 -0.06 0.04 -0.06 -0.04 7.38 7.26 1xz0A1 PHE 123 HZ -0.06 0.03 -0.22 -0.04 7.32 7.03 1xz0A1 VAL 124 H 0.37 0.46 0.40 -0.55 8.24 8.92 1xz0A1 VAL 124 HA 0.28 0.25 0.99 -0.75 4.13 4.90 1xz0A1 VAL 124 HB 0.52 0.07 0.07 -0.04 2.12 2.74 1xz0A1 VAL 124 HG13 0.31 -0.03 -0.22 -0.04 0.97 1.00 1xz0A1 VAL 124 HG23 0.55 -0.03 -0.11 -0.04 0.95 1.32 1xz0A1 SER 125 H 0.34 0.60 0.38 -0.55 8.46 9.23 1xz0A1 SER 125 HA 0.29 0.15 0.95 -0.75 4.49 5.12 1xz0A1 SER 125 HB2 0.14 0.03 0.19 -0.04 3.95 4.27 1xz0A1 SER 125 HB3 0.17 -0.05 -0.14 -0.04 3.93 3.87 1xz0A1 PHE 126 H 0.01 0.65 0.36 -0.55 8.34 8.81 1xz0A1 PHE 126 HA -0.59 0.31 1.03 -0.75 4.62 4.62 1xz0A1 PHE 126 HB2 -1.72 -0.02 -0.03 -0.04 3.15 1.33 1xz0A1 PHE 126 HB3 -0.49 -0.03 0.19 -0.04 3.06 2.70 1xz0A1 PHE 126 HD2 -1.22 0.00 -0.24 -0.04 7.28 5.78 1xz0A1 PHE 126 HE2 -0.17 0.02 -0.27 -0.04 7.38 6.92 1xz0A1 PHE 126 HZ -0.08 0.10 -0.16 -0.04 7.32 7.14 1xz0A1 GLN 127 H -0.50 0.64 0.26 -0.55 8.47 8.33 1xz0A1 GLN 127 HA -0.23 0.13 0.94 -0.75 4.36 4.44 1xz0A1 GLN 127 HB2 -0.12 0.04 -0.09 -0.04 2.15 1.95 1xz0A1 GLN 127 HB3 -0.08 -0.00 0.05 -0.04 2.02 1.95 1xz0A1 GLN 127 HG2 -0.04 0.06 -0.55 -0.04 2.40 1.83 1xz0A1 GLN 127 HG3 -0.04 0.03 -0.26 -0.04 2.39 2.07 1xz0A1 GLN 127 HE21 0.06 0.01 -0.06 -0.04 6.97 6.93 1xz0A1 GLN 127 HE22 0.07 -0.05 -0.12 -0.04 7.69 7.55 1xz0A1 ASN 128 H -0.16 0.17 0.14 -0.55 8.53 8.13 1xz0A1 ASN 128 HA -0.12 0.03 0.34 -0.75 4.76 4.26 1xz0A1 ASN 128 HB2 -0.10 -0.03 -0.08 -0.04 2.88 2.63 1xz0A1 ASN 128 HB3 -0.13 0.11 0.11 -0.04 2.79 2.84 1xz0A1 ASN 128 HD21 -0.05 -0.00 0.02 -0.04 7.03 6.96 1xz0A1 ASN 128 HD22 -0.06 0.01 0.01 -0.04 7.74 7.67 1xz0A1 ASN 129 H -0.53 0.01 -0.32 -0.55 8.53 7.16 1xz0A1 ASN 129 HA -0.27 -0.03 0.17 -0.75 4.76 3.87 1xz0A1 ASN 129 HB2 -0.27 -0.08 -0.61 -0.04 2.88 1.89 1xz0A1 ASN 129 HB3 -0.17 0.10 0.09 -0.04 2.79 2.78 1xz0A1 ASN 129 HD21 -0.71 -0.01 -0.03 -0.04 7.03 6.23 1xz0A1 ASN 129 HD22 -0.80 -0.01 -0.08 -0.04 7.74 6.80 1xz0A1 SER 130 H -0.94 0.20 -0.23 -0.55 8.46 6.94 1xz0A1 SER 130 HA -0.01 0.11 0.79 -0.75 4.49 4.63 1xz0A1 SER 130 HB2 -0.10 0.07 -0.31 -0.04 3.95 3.57 1xz0A1 SER 130 HB3 -0.15 0.07 -0.11 -0.04 3.93 3.69 1xz0A1 TRP 131 H 0.32 0.17 0.11 -0.55 7.97 8.03 1xz0A1 TRP 131 HA 0.18 0.19 0.95 -0.75 4.62 5.18 1xz0A1 TRP 131 HB2 0.06 0.02 0.08 -0.04 3.23 3.35 1xz0A1 TRP 131 HB3 0.08 0.00 -0.05 -0.04 3.23 3.22 1xz0A1 TRP 131 HD1 0.14 0.08 -0.20 -0.04 7.22 7.20 1xz0A1 TRP 131 HE1 -0.11 -0.00 -0.11 -0.04 10.20 9.93 1xz0A1 TRP 131 HE3 0.19 0.04 -0.19 -0.04 7.59 7.59 1xz0A1 TRP 131 HZ2 -0.16 -0.02 -0.11 -0.04 7.44 7.11 1xz0A1 TRP 131 HZ3 0.21 -0.01 -0.30 -0.04 7.13 6.99 1xz0A1 TRP 131 HH2 0.09 -0.02 -0.17 -0.04 7.19 7.05 1xz0A1 LEU 132 H 0.26 0.69 0.42 -0.55 8.37 9.19 1xz0A1 LEU 132 HA 0.12 0.21 0.96 -0.75 4.35 4.89 1xz0A1 LEU 132 HB2 0.08 -0.01 0.10 -0.04 1.64 1.77 1xz0A1 LEU 132 HB3 0.09 0.08 -0.11 -0.04 1.64 1.65 1xz0A1 LEU 132 HG -0.01 0.02 -0.22 -0.04 1.64 1.38 1xz0A1 LEU 132 HD13 -0.00 -0.02 -0.07 -0.04 0.93 0.79 1xz0A1 LEU 132 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 1xz0A1 PRO 133 HA 0.11 0.15 0.61 -0.51 4.44 4.79 1xz0A1 PRO 133 HB2 0.00 0.04 -0.19 -0.04 2.28 2.09 1xz0A1 PRO 133 HB3 0.04 0.07 -0.15 -0.04 2.02 1.93 1xz0A1 PRO 133 HG2 0.02 0.02 0.01 -0.04 2.03 2.04 1xz0A1 PRO 133 HG3 0.03 0.03 0.03 -0.04 2.03 2.08 1xz0A1 PRO 133 HD2 0.06 0.08 0.20 -0.04 3.68 3.98 1xz0A1 PRO 133 HD3 0.08 0.19 0.25 -0.04 3.65 4.12 1xz0A1 TYR 134 H 0.12 0.43 0.26 -0.55 8.29 8.54 1xz0A1 TYR 134 HA 0.03 0.15 0.61 -0.75 4.56 4.59 1xz0A1 TYR 134 HB2 0.07 -0.01 -0.22 -0.04 3.06 2.86 1xz0A1 TYR 134 HB3 0.02 0.06 0.05 -0.04 2.98 3.08 1xz0A1 TYR 134 HD2 0.05 0.03 -0.11 -0.04 7.15 7.08 1xz0A1 TYR 134 HE2 0.04 0.01 -0.03 -0.04 6.85 6.83 1xz0A1 PRO 135 HA -0.10 0.06 0.33 -0.51 4.44 4.22 1xz0A1 PRO 135 HB2 -0.32 -0.06 0.14 -0.04 2.28 2.00 1xz0A1 PRO 135 HB3 -0.14 0.04 0.07 -0.04 2.02 1.96 1xz0A1 PRO 135 HG2 -0.24 0.03 0.09 -0.04 2.03 1.87 1xz0A1 PRO 135 HG3 -0.13 0.06 0.10 -0.04 2.03 2.03 1xz0A1 PRO 135 HD2 -0.58 0.05 0.21 -0.04 3.68 3.33 1xz0A1 PRO 135 HD3 -0.12 0.37 0.29 -0.04 3.65 4.15 1xz0A1 VAL 136 H -0.26 0.10 -0.10 -0.55 8.24 7.43 1xz0A1 VAL 136 HA -0.01 0.08 0.33 -0.75 4.13 3.77 1xz0A1 VAL 136 HB 0.07 0.03 0.10 -0.04 2.12 2.28 1xz0A1 VAL 136 HG13 -0.02 -0.01 0.03 -0.04 0.97 0.93 1xz0A1 VAL 136 HG23 0.17 0.01 -0.05 -0.04 0.95 1.04 1xz0A1 ALA 137 H 0.09 0.46 -0.26 -0.55 8.40 8.15 1xz0A1 ALA 137 HA 0.14 0.08 0.59 -0.75 4.34 4.40 1xz0A1 ALA 137 HB3 -0.06 0.03 0.18 -0.04 1.41 1.52 1xz0A1 GLY 138 H -0.01 0.33 -0.10 -0.55 8.43 8.10 1xz0A1 GLY 138 HA2 -0.01 0.08 0.29 -0.51 4.01 3.87 1xz0A1 GLY 138 HA3 0.01 0.09 0.42 -0.51 4.01 4.03 1xz0A1 ASN 139 H 0.01 0.20 0.20 -0.55 8.53 8.39 1xz0A1 ASN 139 HA -0.01 0.04 0.30 -0.75 4.76 4.34 1xz0A1 ASN 139 HB2 0.01 0.05 0.14 -0.04 2.88 3.04 1xz0A1 ASN 139 HB3 0.00 0.03 0.06 -0.04 2.79 2.84 1xz0A1 ASN 139 HD21 -0.00 0.02 0.04 -0.04 7.03 7.05 1xz0A1 ASN 139 HD22 0.00 0.04 0.07 -0.04 7.74 7.81 1xz0A1 MET 140 H 0.02 0.20 -0.08 -0.55 8.47 8.07 1xz0A1 MET 140 HA 0.04 0.08 0.52 -0.75 4.52 4.41 1xz0A1 MET 140 HB2 0.14 0.04 0.08 -0.04 2.15 2.37 1xz0A1 MET 140 HB3 0.04 0.06 0.08 -0.04 2.03 2.18 1xz0A1 MET 140 HG2 0.03 -0.13 0.07 -0.04 2.63 2.56 1xz0A1 MET 140 HG3 -0.01 0.15 0.05 -0.04 2.56 2.71 1xz0A1 MET 140 HE3 0.03 -0.04 -0.11 -0.04 2.10 1.93 1xz0A1 ALA 141 H -0.16 0.32 -0.37 -0.55 8.40 7.65 1xz0A1 ALA 141 HA -0.35 0.05 0.44 -0.75 4.34 3.72 1xz0A1 ALA 141 HB3 -0.58 0.06 0.03 -0.04 1.41 0.88 1xz0A1 LYS 142 H -0.02 0.27 -0.22 -0.55 8.42 7.89 1xz0A1 LYS 142 HA 0.03 0.06 0.51 -0.75 4.32 4.17 1xz0A1 LYS 142 HB2 0.01 0.11 0.12 -0.04 1.87 2.06 1xz0A1 LYS 142 HB3 0.00 -0.02 0.02 -0.04 1.79 1.76 1xz0A1 LYS 142 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.37 1xz0A1 LYS 142 HG3 -0.01 0.06 -0.03 -0.04 1.46 1.43 1xz0A1 LYS 142 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 1xz0A1 LYS 142 HD3 -0.01 0.01 -0.02 -0.04 1.68 1.61 1xz0A1 LYS 142 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1xz0A1 LYS 142 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.90 1xz0A1 HIS 143 H 0.13 0.47 -0.07 -0.55 8.41 8.39 1xz0A1 HIS 143 HA 0.02 0.01 0.38 -0.75 4.63 4.27 1xz0A1 HIS 143 HB2 -0.00 0.08 0.15 -0.04 3.26 3.45 1xz0A1 HIS 143 HB3 0.02 0.10 0.07 -0.04 3.20 3.35 1xz0A1 HIS 143 HD2 0.03 -0.08 0.03 -0.04 6.97 6.90 1xz0A1 HIS 143 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 1xz0A1 PHE 144 H 0.25 0.43 -0.27 -0.55 8.34 8.20 1xz0A1 PHE 144 HA -0.09 0.01 0.34 -0.75 4.62 4.14 1xz0A1 PHE 144 HB2 0.12 0.16 0.11 -0.04 3.15 3.51 1xz0A1 PHE 144 HB3 0.08 0.09 0.04 -0.04 3.06 3.22 1xz0A1 PHE 144 HD2 0.03 0.01 -0.07 -0.04 7.28 7.21 1xz0A1 PHE 144 HE2 -0.05 -0.01 -0.08 -0.04 7.38 7.20 1xz0A1 PHE 144 HZ -0.03 -0.01 -0.08 -0.04 7.32 7.16 1xz0A1 CYS 145 H 0.11 0.43 -0.29 -0.55 8.50 8.21 1xz0A1 CYS 145 HA -0.10 -0.04 0.44 -0.75 4.58 4.13 1xz0A1 CYS 145 HB2 0.08 0.13 0.13 -0.04 2.97 3.27 1xz0A1 CYS 145 HB3 0.11 0.06 -0.07 -0.04 2.97 3.03 1xz0A1 LYS 146 H 0.05 0.62 -0.05 -0.55 8.42 8.48 1xz0A1 LYS 146 HA 0.03 -0.01 0.42 -0.75 4.32 4.00 1xz0A1 LYS 146 HB2 0.12 0.23 0.18 -0.04 1.87 2.36 1xz0A1 LYS 146 HB3 0.04 -0.07 -0.01 -0.04 1.79 1.72 1xz0A1 LYS 146 HG2 0.01 -0.05 0.03 -0.04 1.46 1.41 1xz0A1 LYS 146 HG3 0.03 0.25 -0.01 -0.04 1.46 1.68 1xz0A1 LYS 146 HD2 -0.16 -0.02 -0.00 -0.04 1.69 1.47 1xz0A1 LYS 146 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.56 1xz0A1 LYS 146 HE2 -0.07 -0.03 -0.11 -0.04 2.99 2.75 1xz0A1 LYS 146 HE3 -0.12 -0.02 -0.03 -0.04 2.99 2.78 1xz0A1 VAL 147 H -0.03 0.51 -0.30 -0.55 8.24 7.88 1xz0A1 VAL 147 HA -0.05 0.00 0.42 -0.75 4.13 3.75 1xz0A1 VAL 147 HB -0.29 0.18 0.16 -0.04 2.12 2.13 1xz0A1 VAL 147 HG13 -0.56 -0.03 -0.13 -0.04 0.97 0.21 1xz0A1 VAL 147 HG23 0.01 0.01 0.00 -0.04 0.95 0.93 1xz0A1 LEU 148 H -0.34 0.49 -0.04 -0.55 8.37 7.93 1xz0A1 LEU 148 HA -0.35 -0.01 0.32 -0.75 4.35 3.56 1xz0A1 LEU 148 HB2 -0.54 0.05 0.06 -0.04 1.64 1.17 1xz0A1 LEU 148 HB3 -1.10 -0.09 0.02 -0.04 1.64 0.44 1xz0A1 LEU 148 HG -1.12 0.42 0.08 -0.04 1.64 0.98 1xz0A1 LEU 148 HD13 -1.55 -0.04 -0.15 -0.04 0.93 -0.85 1xz0A1 LEU 148 HD23 -1.02 -0.03 -0.06 -0.04 0.89 -0.26 1xz0A1 ASN 149 H -0.02 0.57 -0.28 -0.55 8.53 8.26 1xz0A1 ASN 149 HA 0.19 0.09 0.70 -0.75 4.76 4.99 1xz0A1 ASN 149 HB2 0.07 0.13 0.06 -0.04 2.88 3.10 1xz0A1 ASN 149 HB3 0.10 -0.05 0.09 -0.04 2.79 2.88 1xz0A1 ASN 149 HD21 0.20 0.21 0.09 -0.04 7.03 7.50 1xz0A1 ASN 149 HD22 0.10 0.04 -0.13 -0.04 7.74 7.70 1xz0A1 GLN 150 H -0.01 0.38 -0.30 -0.55 8.47 8.00 1xz0A1 GLN 150 HA 0.03 0.03 0.36 -0.75 4.36 4.02 1xz0A1 GLN 150 HB2 -0.00 0.02 0.14 -0.04 2.15 2.27 1xz0A1 GLN 150 HB3 0.02 -0.09 0.06 -0.04 2.02 1.96 1xz0A1 GLN 150 HG2 0.02 -0.00 0.10 -0.04 2.40 2.47 1xz0A1 GLN 150 HG3 -0.01 0.21 0.26 -0.04 2.39 2.81 1xz0A1 GLN 150 HE21 0.07 -0.06 -0.00 -0.04 6.97 6.94 1xz0A1 GLN 150 HE22 0.02 0.03 0.07 -0.04 7.69 7.77 1xz0A1 ASN 151 H 0.02 0.23 -0.22 -0.55 8.53 8.01 1xz0A1 ASN 151 HA 0.05 0.06 0.60 -0.75 4.76 4.72 1xz0A1 ASN 151 HB2 0.01 0.08 0.08 -0.04 2.88 3.02 1xz0A1 ASN 151 HB3 0.04 0.05 0.17 -0.04 2.79 3.00 1xz0A1 ASN 151 HD21 0.04 0.02 0.01 -0.04 7.03 7.06 1xz0A1 ASN 151 HD22 0.02 0.09 0.03 -0.04 7.74 7.84 1xz0A1 GLN 152 H 0.06 0.38 0.22 -0.55 8.47 8.59 1xz0A1 GLN 152 HA 0.08 0.16 0.41 -0.75 4.36 4.25 1xz0A1 GLN 152 HB2 0.05 0.07 0.19 -0.04 2.15 2.42 1xz0A1 GLN 152 HB3 0.05 -0.04 -0.03 -0.04 2.02 1.96 1xz0A1 GLN 152 HG2 0.05 0.15 0.07 -0.04 2.40 2.63 1xz0A1 GLN 152 HG3 0.03 -0.01 0.06 -0.04 2.39 2.42 1xz0A1 GLN 152 HE21 0.00 -0.02 0.03 -0.04 6.97 6.94 1xz0A1 GLN 152 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.65 1xz0A1 HIS 153 H 0.15 0.10 -0.15 -0.55 8.41 7.97 1xz0A1 HIS 153 HA 0.02 0.10 0.43 -0.75 4.63 4.42 1xz0A1 HIS 153 HB2 0.01 0.04 0.10 -0.04 3.26 3.38 1xz0A1 HIS 153 HB3 0.01 -0.04 0.08 -0.04 3.20 3.20 1xz0A1 HIS 153 HD2 -0.00 -0.01 -0.24 -0.04 6.97 6.68 1xz0A1 HIS 153 HE1 0.01 0.02 -0.02 -0.04 7.75 7.71 1xz0A1 GLU 154 H 0.15 0.14 -0.19 -0.55 8.60 8.15 1xz0A1 GLU 154 HA 0.07 0.01 0.26 -0.75 4.29 3.88 1xz0A1 GLU 154 HB2 0.08 -0.03 0.09 -0.04 2.09 2.18 1xz0A1 GLU 154 HB3 0.05 0.14 -0.02 -0.04 1.99 2.12 1xz0A1 GLU 154 HG2 0.00 0.04 -0.01 -0.04 2.34 2.34 1xz0A1 GLU 154 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 1xz0A1 ASN 155 H 0.09 0.37 -0.37 -0.55 8.53 8.07 1xz0A1 ASN 155 HA 0.05 0.01 0.58 -0.75 4.76 4.64 1xz0A1 ASN 155 HB2 0.14 0.12 0.13 -0.04 2.88 3.23 1xz0A1 ASN 155 HB3 0.24 0.02 -0.03 -0.04 2.79 2.98 1xz0A1 ASN 155 HD21 0.47 -0.00 -0.02 -0.04 7.03 7.43 1xz0A1 ASN 155 HD22 0.24 0.06 0.03 -0.04 7.74 8.02 1xz0A1 ASP 156 H -0.00 0.54 -0.09 -0.55 8.40 8.30 1xz0A1 ASP 156 HA 0.06 0.02 0.42 -0.75 4.63 4.39 1xz0A1 ASP 156 HB2 -0.13 0.09 0.14 -0.04 2.71 2.77 1xz0A1 ASP 156 HB3 -0.04 -0.06 0.06 -0.04 2.70 2.62 1xz0A1 ILE 157 H -0.07 0.35 -0.28 -0.55 8.25 7.70 1xz0A1 ILE 157 HA -0.05 0.04 0.53 -0.75 4.18 3.95 1xz0A1 ILE 157 HB -0.05 0.13 0.13 -0.04 1.89 2.06 1xz0A1 ILE 157 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.37 1xz0A1 ILE 157 HG13 -0.16 -0.00 -0.04 -0.04 1.21 0.96 1xz0A1 ILE 157 HG23 -0.06 -0.01 -0.14 -0.04 0.93 0.68 1xz0A1 ILE 157 HD13 0.04 -0.00 -0.08 -0.04 0.88 0.80 1xz0A1 THR 158 H -0.06 0.54 -0.06 -0.55 8.28 8.15 1xz0A1 THR 158 HA -0.14 -0.01 0.42 -0.75 4.39 3.91 1xz0A1 THR 158 HB -0.33 0.14 0.18 -0.04 4.32 4.27 1xz0A1 THR 158 HG23 -0.75 -0.02 -0.13 -0.04 1.22 0.27 1xz0A1 HIS 159 H 0.12 0.68 -0.18 -0.55 8.41 8.49 1xz0A1 HIS 159 HA 0.16 -0.00 0.45 -0.75 4.63 4.49 1xz0A1 HIS 159 HB2 0.25 -0.02 0.06 -0.04 3.26 3.52 1xz0A1 HIS 159 HB3 0.07 0.12 0.10 -0.04 3.20 3.45 1xz0A1 HIS 159 HD2 0.01 0.05 -0.20 -0.04 6.97 6.79 1xz0A1 HIS 159 HE1 -0.02 0.00 -0.00 -0.04 7.75 7.69 1xz0A1 ASN 160 H 0.03 0.44 -0.34 -0.55 8.53 8.12 1xz0A1 ASN 160 HA -0.08 0.05 0.71 -0.75 4.76 4.68 1xz0A1 ASN 160 HB2 0.01 0.26 0.21 -0.04 2.88 3.32 1xz0A1 ASN 160 HB3 -0.02 -0.02 0.03 -0.04 2.79 2.74 1xz0A1 ASN 160 HD21 0.04 -0.02 0.00 -0.04 7.03 7.02 1xz0A1 ASN 160 HD22 0.09 0.09 0.00 -0.04 7.74 7.88 1xz0A1 LEU 161 H -0.05 0.51 -0.08 -0.55 8.37 8.20 1xz0A1 LEU 161 HA -0.03 -0.02 0.66 -0.75 4.35 4.20 1xz0A1 LEU 161 HB2 -0.07 0.18 0.16 -0.04 1.64 1.88 1xz0A1 LEU 161 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.51 1xz0A1 LEU 161 HG -0.06 0.10 0.03 -0.04 1.64 1.68 1xz0A1 LEU 161 HD13 -0.12 -0.01 -0.05 -0.04 0.93 0.71 1xz0A1 LEU 161 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.81 1xz0A1 LEU 162 H -0.08 0.43 -0.11 -0.55 8.37 8.05 1xz0A1 LEU 162 HA -0.05 0.05 0.40 -0.75 4.35 4.00 1xz0A1 LEU 162 HB2 -0.04 0.08 0.14 -0.04 1.64 1.78 1xz0A1 LEU 162 HB3 -0.06 -0.01 -0.07 -0.04 1.64 1.46 1xz0A1 LEU 162 HG -0.07 0.00 0.08 -0.04 1.64 1.61 1xz0A1 LEU 162 HD13 -0.06 0.00 0.01 -0.04 0.93 0.84 1xz0A1 LEU 162 HD23 0.07 0.01 -0.10 -0.04 0.89 0.83 1xz0A1 SER 163 H -0.23 0.43 -0.14 -0.55 8.46 7.97 1xz0A1 SER 163 HA -0.13 0.06 0.50 -0.75 4.49 4.17 1xz0A1 SER 163 HB2 -0.54 -0.06 0.11 -0.04 3.95 3.42 1xz0A1 SER 163 HB3 -0.42 0.19 0.25 -0.04 3.93 3.91 1xz0A1 ASP 164 H -0.07 0.34 -0.07 -0.55 8.40 8.05 1xz0A1 ASP 164 HA -0.01 0.22 0.87 -0.75 4.63 4.96 1xz0A1 ASP 164 HB2 -0.02 -0.01 -0.01 -0.04 2.71 2.64 1xz0A1 ASP 164 HB3 -0.03 0.10 0.17 -0.04 2.70 2.90 1xz0A1 THR 165 H -0.01 0.41 0.23 -0.55 8.28 8.36 1xz0A1 THR 165 HA 0.07 0.03 0.39 -0.75 4.39 4.12 1xz0A1 THR 165 HB 0.03 0.12 0.15 -0.04 4.32 4.57 1xz0A1 THR 165 HG23 0.05 -0.02 0.00 -0.04 1.22 1.21 1xz0A1 CYS 166 H 0.04 0.35 -0.22 -0.55 8.50 8.13 1xz0A1 CYS 166 HA 0.16 0.02 0.42 -0.75 4.58 4.43 1xz0A1 CYS 166 HB2 0.05 0.20 0.09 -0.04 2.97 3.27 1xz0A1 CYS 166 HB3 0.05 0.15 -0.04 -0.04 2.97 3.09 1xz0A1 PRO 167 HA 0.06 0.03 0.58 -0.51 4.44 4.60 1xz0A1 PRO 167 HB2 0.04 0.06 0.02 -0.04 2.28 2.36 1xz0A1 PRO 167 HB3 0.03 -0.02 0.06 -0.04 2.02 2.05 1xz0A1 PRO 167 HG2 0.01 0.34 0.07 -0.04 2.03 2.42 1xz0A1 PRO 167 HG3 0.02 -0.02 0.00 -0.04 2.03 1.99 1xz0A1 PRO 167 HD2 0.04 0.18 -0.49 -0.04 3.68 3.37 1xz0A1 PRO 167 HD3 0.02 0.19 -0.21 -0.04 3.65 3.62 1xz0A1 ARG 168 H 0.10 0.41 -0.22 -0.55 8.46 8.21 1xz0A1 ARG 168 HA 0.09 0.05 0.45 -0.75 4.34 4.18 1xz0A1 ARG 168 HB2 0.23 0.12 0.08 -0.04 1.90 2.29 1xz0A1 ARG 168 HB3 0.24 -0.05 -0.01 -0.04 1.80 1.94 1xz0A1 ARG 168 HG2 0.06 -0.03 0.04 -0.04 1.67 1.69 1xz0A1 ARG 168 HG3 0.06 0.13 0.08 -0.04 1.67 1.90 1xz0A1 ARG 168 HD2 0.02 -0.04 0.00 -0.04 3.22 3.16 1xz0A1 ARG 168 HD3 0.01 -0.02 0.00 -0.04 3.22 3.18 1xz0A1 PHE 169 H 0.22 0.32 -0.35 -0.55 8.34 7.98 1xz0A1 PHE 169 HA -0.43 -0.00 0.32 -0.75 4.62 3.76 1xz0A1 PHE 169 HB2 -0.30 0.09 0.11 -0.04 3.15 3.01 1xz0A1 PHE 169 HB3 -0.15 0.10 0.17 -0.04 3.06 3.14 1xz0A1 PHE 169 HD2 -0.83 -0.01 -0.04 -0.04 7.28 6.36 1xz0A1 PHE 169 HE2 -1.05 0.04 -0.15 -0.04 7.38 6.18 1xz0A1 PHE 169 HZ 0.06 0.07 -0.07 -0.04 7.32 7.34 1xz0A1 ILE 170 H -0.02 0.47 -0.16 -0.55 8.25 7.99 1xz0A1 ILE 170 HA -0.49 0.02 0.30 -0.75 4.18 3.26 1xz0A1 ILE 170 HB 0.05 0.05 0.08 -0.04 1.89 2.03 1xz0A1 ILE 170 HG12 0.02 -0.00 -0.17 -0.04 1.49 1.29 1xz0A1 ILE 170 HG13 -0.01 -0.03 -0.01 -0.04 1.21 1.12 1xz0A1 ILE 170 HG23 0.04 0.04 -0.04 -0.04 0.93 0.92 1xz0A1 ILE 170 HD13 0.21 -0.01 -0.15 -0.04 0.88 0.89 1xz0A1 LEU 171 H -0.04 0.40 -0.18 -0.55 8.37 8.00 1xz0A1 LEU 171 HA -0.04 0.06 0.56 -0.75 4.35 4.18 1xz0A1 LEU 171 HB2 0.00 0.10 0.09 -0.04 1.64 1.79 1xz0A1 LEU 171 HB3 -0.01 -0.01 0.01 -0.04 1.64 1.59 1xz0A1 LEU 171 HG 0.01 0.06 0.04 -0.04 1.64 1.70 1xz0A1 LEU 171 HD13 0.02 -0.01 0.01 -0.04 0.93 0.91 1xz0A1 LEU 171 HD23 0.00 -0.00 -0.05 -0.04 0.89 0.80 1xz0A1 GLY 172 H -0.09 0.41 -0.26 -0.55 8.43 7.93 1xz0A1 GLY 172 HA2 -0.02 0.06 0.48 -0.51 4.01 4.02 1xz0A1 GLY 172 HA3 -0.04 0.00 0.33 -0.51 4.01 3.79 1xz0A1 LEU 173 H -0.42 0.61 -0.02 -0.55 8.37 8.00 1xz0A1 LEU 173 HA -0.08 0.04 0.46 -0.75 4.35 4.01 1xz0A1 LEU 173 HB2 -1.09 0.03 0.05 -0.04 1.64 0.58 1xz0A1 LEU 173 HB3 -0.48 0.04 0.11 -0.04 1.64 1.27 1xz0A1 LEU 173 HG 0.10 -0.03 -0.20 -0.04 1.64 1.46 1xz0A1 LEU 173 HD13 0.22 0.02 -0.01 -0.04 0.93 1.12 1xz0A1 LEU 173 HD23 -0.07 -0.01 -0.08 -0.04 0.89 0.69 1xz0A1 LEU 174 H -0.14 0.48 -0.22 -0.55 8.37 7.95 1xz0A1 LEU 174 HA -0.13 0.03 0.28 -0.75 4.35 3.78 1xz0A1 LEU 174 HB2 -0.07 0.09 0.13 -0.04 1.64 1.75 1xz0A1 LEU 174 HB3 -0.06 -0.03 -0.07 -0.04 1.64 1.43 1xz0A1 LEU 174 HG -0.05 0.16 0.05 -0.04 1.64 1.76 1xz0A1 LEU 174 HD13 0.01 -0.02 -0.09 -0.04 0.93 0.79 1xz0A1 LEU 174 HD23 -0.01 -0.02 -0.05 -0.04 0.89 0.77 1xz0A1 ASP 175 H -0.07 0.43 -0.16 -0.55 8.40 8.04 1xz0A1 ASP 175 HA -0.07 0.06 0.60 -0.75 4.63 4.46 1xz0A1 ASP 175 HB2 -0.03 -0.02 0.11 -0.04 2.71 2.73 1xz0A1 ASP 175 HB3 -0.03 0.18 0.18 -0.04 2.70 2.99 1xz0A1 ALA 176 H -0.04 0.41 -0.24 -0.55 8.40 7.98 1xz0A1 ALA 176 HA -0.00 0.04 0.52 -0.75 4.34 4.14 1xz0A1 ALA 176 HB3 0.12 0.02 0.14 -0.04 1.41 1.65 1xz0A1 GLY 177 H -0.25 0.41 -0.28 -0.55 8.43 7.76 1xz0A1 GLY 177 HA2 -1.44 0.05 0.73 -0.51 4.01 2.83 1xz0A1 GLY 177 HA3 -1.38 0.05 0.32 -0.51 4.01 2.49 1xz0A1 LYS 178 H -0.25 0.34 -0.51 -0.55 8.42 7.45 1xz0A1 LYS 178 HA -0.17 0.06 0.42 -0.75 4.32 3.86 1xz0A1 LYS 178 HB2 -0.11 0.32 0.22 -0.04 1.87 2.27 1xz0A1 LYS 178 HB3 -0.11 -0.10 0.10 -0.04 1.79 1.64 1xz0A1 LYS 178 HG2 -0.07 -0.04 -0.12 -0.04 1.46 1.19 1xz0A1 LYS 178 HG3 -0.07 -0.01 0.06 -0.04 1.46 1.40 1xz0A1 LYS 178 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.55 1xz0A1 LYS 178 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.56 1xz0A1 LYS 178 HE2 -0.04 0.07 0.05 -0.04 2.99 3.03 1xz0A1 LYS 178 HE3 -0.03 -0.04 0.02 -0.04 2.99 2.90 1xz0A1 ALA 179 H -0.17 0.17 -0.21 -0.55 8.40 7.64 1xz0A1 ALA 179 HA -0.07 0.09 0.22 -0.75 4.34 3.82 1xz0A1 ALA 179 HB3 -0.04 0.01 0.04 -0.04 1.41 1.38 1xz0A1 HIS 180 H -0.31 0.36 -0.31 -0.55 8.41 7.61 1xz0A1 HIS 180 HA -0.15 0.16 0.90 -0.75 4.63 4.79 1xz0A1 HIS 180 HB2 -0.19 -0.06 0.05 -0.04 3.26 3.02 1xz0A1 HIS 180 HB3 -0.74 0.07 0.14 -0.04 3.20 2.62 1xz0A1 HIS 180 HD2 -0.06 -0.00 0.06 -0.04 6.97 6.91 1xz0A1 HIS 180 HE1 -0.38 -0.01 -0.03 -0.04 7.75 7.29 1xz0A1 LEU 181 H -0.33 0.47 0.09 -0.55 8.37 8.06 1xz0A1 LEU 181 HA -0.16 0.08 0.44 -0.75 4.35 3.96 1xz0A1 LEU 181 HB2 -0.16 0.06 0.04 -0.04 1.64 1.54 1xz0A1 LEU 181 HB3 -0.04 -0.05 0.07 -0.04 1.64 1.57 1xz0A1 LEU 181 HG -0.52 0.10 0.06 -0.04 1.64 1.24 1xz0A1 LEU 181 HD13 -0.20 -0.00 -0.06 -0.04 0.93 0.62 1xz0A1 LEU 181 HD23 -0.07 -0.01 -0.01 -0.04 0.89 0.75 1xz0A1 GLN 182 H -0.10 0.48 -0.03 -0.55 8.47 8.28 1xz0A1 GLN 182 HA 0.02 0.12 0.73 -0.75 4.36 4.47 1xz0A1 GLN 182 HB2 -0.05 0.11 0.06 -0.04 2.15 2.23 1xz0A1 GLN 182 HB3 -0.02 -0.05 0.14 -0.04 2.02 2.05 1xz0A1 GLN 182 HG2 -0.03 -0.03 0.02 -0.04 2.40 2.32 1xz0A1 GLN 182 HG3 -0.06 -0.02 0.01 -0.04 2.39 2.28 1xz0A1 GLN 182 HE21 -0.04 -0.03 0.00 -0.04 6.97 6.86 1xz0A1 GLN 182 HE22 -0.05 -0.00 0.01 -0.04 7.69 7.60 1xz0A1 ARG 183 H -0.01 0.18 -0.62 -0.55 8.46 7.46 1xz0A1 ARG 183 HA 0.03 0.03 0.47 -0.75 4.34 4.12 1xz0A1 ARG 183 HB2 0.01 -0.08 0.10 -0.04 1.90 1.89 1xz0A1 ARG 183 HB3 -0.05 0.14 0.05 -0.04 1.80 1.90 1xz0A1 ARG 183 HG2 -0.17 0.08 -0.08 -0.04 1.67 1.46 1xz0A1 ARG 183 HG3 -0.00 -0.05 -0.34 -0.04 1.67 1.24 1xz0A1 ARG 183 HD2 -0.05 -0.07 0.02 -0.04 3.22 3.08 1xz0A1 ARG 183 HD3 -0.30 0.10 0.12 -0.04 3.22 3.09 1xz0A1 GLN 184 H 0.08 0.13 0.17 -0.55 8.47 8.31 1xz0A1 GLN 184 HA 0.22 0.36 0.97 -0.75 4.36 5.16 1xz0A1 GLN 184 HB2 0.08 -0.05 0.14 -0.04 2.15 2.28 1xz0A1 GLN 184 HB3 0.13 -0.07 -0.00 -0.04 2.02 2.03 1xz0A1 GLN 184 HG2 0.07 0.15 -0.41 -0.04 2.40 2.17 1xz0A1 GLN 184 HG3 0.05 -0.03 -0.06 -0.04 2.39 2.31 1xz0A1 GLN 184 HE21 -0.05 -0.12 -0.03 -0.04 6.97 6.73 1xz0A1 GLN 184 HE22 -0.00 0.05 -0.05 -0.04 7.69 7.64 1xz0A1 VAL 185 H 0.27 0.74 0.35 -0.55 8.24 9.04 1xz0A1 VAL 185 HA 0.11 0.12 1.02 -0.75 4.13 4.63 1xz0A1 VAL 185 HB 0.20 -0.07 0.10 -0.04 2.12 2.31 1xz0A1 VAL 185 HG13 0.08 0.03 -0.08 -0.04 0.97 0.96 1xz0A1 VAL 185 HG23 0.08 0.00 -0.24 -0.04 0.95 0.75 1xz0A1 LYS 186 H 0.08 0.13 0.13 -0.55 8.42 8.20 1xz0A1 LYS 186 HA 0.03 -0.01 0.30 -0.75 4.32 3.88 1xz0A1 LYS 186 HB2 0.06 -0.03 0.09 -0.04 1.87 1.95 1xz0A1 LYS 186 HB3 0.05 0.10 -0.05 -0.04 1.79 1.85 1xz0A1 LYS 186 HG2 0.08 -0.08 -0.24 -0.04 1.46 1.18 1xz0A1 LYS 186 HG3 0.07 -0.03 -0.02 -0.04 1.46 1.45 1xz0A1 LYS 186 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.65 1xz0A1 LYS 186 HD3 0.05 0.01 -0.07 -0.04 1.68 1.63 1xz0A1 LYS 186 HE2 0.06 0.18 -0.04 -0.04 2.99 3.14 1xz0A1 LYS 186 HE3 0.04 -0.05 0.00 -0.04 2.99 2.94 1xz0A1 PRO 187 HA 0.16 0.19 0.35 -0.51 4.44 4.62 1xz0A1 PRO 187 HB2 0.07 0.07 -0.07 -0.04 2.28 2.31 1xz0A1 PRO 187 HB3 0.21 -0.05 -0.09 -0.04 2.02 2.05 1xz0A1 PRO 187 HG2 -0.05 -0.00 -0.07 -0.04 2.03 1.87 1xz0A1 PRO 187 HG3 -0.27 -0.00 -0.04 -0.04 2.03 1.67 1xz0A1 PRO 187 HD2 -0.02 0.04 0.11 -0.04 3.68 3.76 1xz0A1 PRO 187 HD3 -0.27 0.13 0.17 -0.04 3.65 3.64 1xz0A1 GLU 188 H 0.20 0.49 0.35 -0.55 8.60 9.09 1xz0A1 GLU 188 HA 0.12 0.17 0.67 -0.75 4.29 4.49 1xz0A1 GLU 188 HB2 0.15 -0.02 0.16 -0.04 2.09 2.34 1xz0A1 GLU 188 HB3 0.13 0.04 0.08 -0.04 1.99 2.20 1xz0A1 GLU 188 HG2 0.32 0.02 0.01 -0.04 2.34 2.65 1xz0A1 GLU 188 HG3 0.44 -0.00 -0.27 -0.04 2.34 2.46 1xz0A1 ALA 189 H 0.21 0.25 0.19 -0.55 8.40 8.50 1xz0A1 ALA 189 HA 0.17 0.32 0.88 -0.75 4.34 4.95 1xz0A1 ALA 189 HB3 -0.00 -0.01 -0.08 -0.04 1.41 1.27 1xz0A1 TRP 190 H -0.10 0.51 0.34 -0.55 7.97 8.17 1xz0A1 TRP 190 HA 0.05 0.07 0.52 -0.75 4.62 4.51 1xz0A1 TRP 190 HB2 0.04 0.00 0.15 -0.04 3.23 3.38 1xz0A1 TRP 190 HB3 0.04 0.12 -0.15 -0.04 3.23 3.19 1xz0A1 TRP 190 HD1 -0.01 0.11 -0.21 -0.04 7.22 7.07 1xz0A1 TRP 190 HE1 -0.49 0.00 -0.14 -0.04 10.20 9.53 1xz0A1 TRP 190 HE3 0.07 -0.06 -0.41 -0.04 7.59 7.14 1xz0A1 TRP 190 HZ2 -0.09 0.00 -0.11 -0.04 7.44 7.20 1xz0A1 TRP 190 HZ3 0.14 0.01 -0.21 -0.04 7.13 7.02 1xz0A1 TRP 190 HH2 0.27 -0.01 -0.14 -0.04 7.19 7.27 1xz0A1 LEU 191 H 0.30 0.19 0.21 -0.55 8.37 8.52 1xz0A1 LEU 191 HA 0.22 0.25 1.06 -0.75 4.35 5.14 1xz0A1 LEU 191 HB2 0.23 -0.02 0.01 -0.04 1.64 1.82 1xz0A1 LEU 191 HB3 0.57 0.07 0.05 -0.04 1.64 2.28 1xz0A1 LEU 191 HG 0.14 -0.06 -0.09 -0.04 1.64 1.59 1xz0A1 LEU 191 HD13 0.34 -0.00 -0.29 -0.04 0.93 0.93 1xz0A1 LEU 191 HD23 -0.01 0.01 -0.22 -0.04 0.89 0.62 1xz0A1 SER 192 H 0.38 0.72 0.39 -0.55 8.46 9.40 1xz0A1 SER 192 HA 0.26 0.06 0.60 -0.75 4.49 4.66 1xz0A1 SER 192 HB2 0.31 -0.02 0.13 -0.04 3.95 4.33 1xz0A1 SER 192 HB3 0.38 0.02 -0.28 -0.04 3.93 4.01 1xz0A1 HIS 193 H 0.40 0.10 0.18 -0.55 8.41 8.55 1xz0A1 HIS 193 HA 0.28 0.13 0.77 -0.75 4.63 5.05 1xz0A1 HIS 193 HB2 0.17 -0.04 0.16 -0.04 3.26 3.51 1xz0A1 HIS 193 HB3 0.16 0.14 0.10 -0.04 3.20 3.56 1xz0A1 HIS 193 HD2 0.14 -0.01 0.09 -0.04 6.97 7.15 1xz0A1 HIS 193 HE1 0.37 -0.01 -0.01 -0.04 7.75 8.06 1xz0A1 GLY 194 H 0.10 0.64 0.29 -0.55 8.43 8.91 1xz0A1 GLY 194 HA2 0.12 0.13 0.73 -0.51 4.01 4.48 1xz0A1 GLY 194 HA3 0.05 0.01 0.28 -0.51 4.01 3.84 1xz0A1 PRO 195 HA 0.04 0.03 0.53 -0.51 4.44 4.53 1xz0A1 PRO 195 HB2 0.01 0.06 -0.08 -0.04 2.28 2.23 1xz0A1 PRO 195 HB3 0.03 0.03 0.05 -0.04 2.02 2.08 1xz0A1 PRO 195 HG2 0.02 0.05 0.03 -0.04 2.03 2.09 1xz0A1 PRO 195 HG3 0.04 0.04 0.03 -0.04 2.03 2.10 1xz0A1 PRO 195 HD2 0.02 0.10 0.13 -0.04 3.68 3.89 1xz0A1 PRO 195 HD3 0.06 0.11 0.16 -0.04 3.65 3.94 1xz0A1 SER 196 H 0.03 0.08 0.16 -0.55 8.46 8.18 1xz0A1 SER 196 HA 0.02 0.08 0.45 -0.75 4.49 4.29 1xz0A1 SER 196 HB2 0.03 -0.00 0.16 -0.04 3.95 4.10 1xz0A1 SER 196 HB3 0.02 -0.05 0.14 -0.04 3.93 4.00 1xz0A1 PRO 197 HA -0.04 0.10 0.55 -0.51 4.44 4.55 1xz0A1 PRO 197 HB2 -0.13 0.01 -0.13 -0.04 2.28 1.99 1xz0A1 PRO 197 HB3 -0.09 0.00 0.06 -0.04 2.02 1.95 1xz0A1 PRO 197 HG2 -0.07 0.01 -0.07 -0.04 2.03 1.86 1xz0A1 PRO 197 HG3 -0.06 0.06 -0.04 -0.04 2.03 1.95 1xz0A1 PRO 197 HD2 0.01 0.10 -0.21 -0.04 3.68 3.54 1xz0A1 PRO 197 HD3 -0.02 0.21 0.02 -0.04 3.65 3.82 1xz0A1 GLY 198 H 0.01 0.14 -0.33 -0.55 8.43 7.71 1xz0A1 GLY 198 HA2 0.00 0.02 0.21 -0.51 4.01 3.73 1xz0A1 GLY 198 HA3 -0.03 0.15 0.60 -0.51 4.01 4.23 1xz0A1 PRO 199 HA 0.04 0.00 0.35 -0.51 4.44 4.33 1xz0A1 PRO 199 HB2 0.03 0.03 0.02 -0.04 2.28 2.33 1xz0A1 PRO 199 HB3 0.02 0.02 0.13 -0.04 2.02 2.16 1xz0A1 PRO 199 HG2 0.04 0.05 0.09 -0.04 2.03 2.16 1xz0A1 PRO 199 HG3 0.02 0.05 0.09 -0.04 2.03 2.15 1xz0A1 PRO 199 HD2 0.01 0.15 0.21 -0.04 3.68 4.01 1xz0A1 PRO 199 HD3 0.02 0.13 0.17 -0.04 3.65 3.92 1xz0A1 GLY 200 H 0.02 0.11 0.18 -0.55 8.43 8.20 1xz0A1 GLY 200 HA2 -0.05 -0.04 0.40 -0.51 4.01 3.81 1xz0A1 GLY 200 HA3 -0.07 0.11 0.53 -0.51 4.01 4.07 1xz0A1 HIS 201 H 0.12 0.44 -0.24 -0.55 8.41 8.19 1xz0A1 HIS 201 HA -0.04 0.12 1.17 -0.75 4.63 5.12 1xz0A1 HIS 201 HB2 -0.04 0.07 -0.10 -0.04 3.26 3.16 1xz0A1 HIS 201 HB3 -0.06 0.06 -0.11 -0.04 3.20 3.04 1xz0A1 HIS 201 HD2 -0.07 -0.06 -0.39 -0.04 6.97 6.41 1xz0A1 HIS 201 HE1 -0.02 -0.01 -0.07 -0.04 7.75 7.60 1xz0A1 LEU 202 H -0.02 0.63 0.31 -0.55 8.37 8.75 1xz0A1 LEU 202 HA 0.02 0.17 0.95 -0.75 4.35 4.73 1xz0A1 LEU 202 HB2 -0.16 0.00 -0.08 -0.04 1.64 1.36 1xz0A1 LEU 202 HB3 0.00 0.00 0.04 -0.04 1.64 1.64 1xz0A1 LEU 202 HG -0.02 -0.04 -0.15 -0.04 1.64 1.39 1xz0A1 LEU 202 HD13 0.09 0.01 -0.07 -0.04 0.93 0.92 1xz0A1 LEU 202 HD23 0.09 0.03 -0.19 -0.04 0.89 0.77 1xz0A1 GLN 203 H -0.02 0.21 0.08 -0.55 8.47 8.20 1xz0A1 GLN 203 HA -0.20 0.29 0.98 -0.75 4.36 4.67 1xz0A1 GLN 203 HB2 -0.06 0.15 -0.04 -0.04 2.15 2.16 1xz0A1 GLN 203 HB3 -0.03 -0.13 -0.09 -0.04 2.02 1.72 1xz0A1 GLN 203 HG2 -0.11 -0.03 -0.38 -0.04 2.40 1.83 1xz0A1 GLN 203 HG3 -0.14 0.00 -0.13 -0.04 2.39 2.08 1xz0A1 GLN 203 HE21 -0.04 -0.02 -0.06 -0.04 6.97 6.81 1xz0A1 GLN 203 HE22 -0.07 0.00 -0.08 -0.04 7.69 7.50 1xz0A1 LEU 204 H -0.51 0.82 0.33 -0.55 8.37 8.47 1xz0A1 LEU 204 HA -0.51 0.12 0.87 -0.75 4.35 4.08 1xz0A1 LEU 204 HB2 -1.27 0.03 0.16 -0.04 1.64 0.51 1xz0A1 LEU 204 HB3 -1.25 0.02 -0.10 -0.04 1.64 0.27 1xz0A1 LEU 204 HG -2.63 -0.00 -0.04 -0.04 1.64 -1.08 1xz0A1 LEU 204 HD13 -1.12 0.01 -0.21 -0.04 0.93 -0.43 1xz0A1 LEU 204 HD23 -1.41 0.01 -0.08 -0.04 0.89 -0.63 1xz0A1 VAL 205 H 0.10 0.62 0.38 -0.55 8.24 8.79 1xz0A1 VAL 205 HA 0.07 0.21 0.98 -0.75 4.13 4.64 1xz0A1 VAL 205 HB 0.12 0.05 -0.05 -0.04 2.12 2.19 1xz0A1 VAL 205 HG13 -0.35 -0.01 -0.21 -0.04 0.97 0.36 1xz0A1 VAL 205 HG23 0.02 -0.00 -0.25 -0.04 0.95 0.67 1xz0A1 CYS 206 H 0.00 0.41 0.22 -0.55 8.50 8.59 1xz0A1 CYS 206 HA -0.02 0.17 0.96 -0.75 4.58 4.93 1xz0A1 CYS 206 HB2 -0.23 -0.03 -0.14 -0.04 2.97 2.54 1xz0A1 CYS 206 HB3 -0.13 0.13 0.14 -0.04 2.97 3.07 1xz0A1 HIS 207 H -0.33 0.65 0.33 -0.55 8.41 8.51 1xz0A1 HIS 207 HA -0.52 0.19 0.92 -0.75 4.63 4.46 1xz0A1 HIS 207 HB2 -2.54 -0.05 0.11 -0.04 3.26 0.75 1xz0A1 HIS 207 HB3 -1.29 0.02 -0.04 -0.04 3.20 1.85 1xz0A1 HIS 207 HD2 -0.47 0.09 -0.17 -0.04 6.97 6.37 1xz0A1 HIS 207 HE1 0.19 0.01 -0.12 -0.04 7.75 7.79 1xz0A1 VAL 208 H -0.37 0.73 0.41 -0.55 8.24 8.46 1xz0A1 VAL 208 HA -0.06 0.30 1.13 -0.75 4.13 4.74 1xz0A1 VAL 208 HB -0.10 -0.05 0.09 -0.04 2.12 2.02 1xz0A1 VAL 208 HG13 -0.10 0.00 -0.13 -0.04 0.97 0.71 1xz0A1 VAL 208 HG23 -0.20 0.00 -0.21 -0.04 0.95 0.50 1xz0A1 SER 209 H 0.26 0.60 0.32 -0.55 8.46 9.10 1xz0A1 SER 209 HA 0.37 0.25 1.04 -0.75 4.49 5.39 1xz0A1 SER 209 HB2 0.59 -0.00 0.09 -0.04 3.95 4.59 1xz0A1 SER 209 HB3 0.54 -0.05 -0.34 -0.04 3.93 4.05 1xz0A1 GLY 210 H 0.15 0.42 0.21 -0.55 8.43 8.67 1xz0A1 GLY 210 HA2 0.07 -0.06 0.25 -0.51 4.01 3.76 1xz0A1 GLY 210 HA3 0.14 0.11 0.58 -0.51 4.01 4.33 1xz0A1 PHE 211 H -0.10 0.20 -0.01 -0.55 8.34 7.87 1xz0A1 PHE 211 HA 0.00 0.42 0.63 -0.75 4.62 4.92 1xz0A1 PHE 211 HB2 -0.42 0.07 0.01 -0.04 3.15 2.77 1xz0A1 PHE 211 HB3 -0.23 -0.05 -0.06 -0.04 3.06 2.68 1xz0A1 PHE 211 HD2 0.15 0.11 -0.22 -0.04 7.28 7.27 1xz0A1 PHE 211 HE2 0.04 0.17 -0.16 -0.04 7.38 7.38 1xz0A1 PHE 211 HZ 0.06 -0.01 -0.23 -0.04 7.32 7.10 1xz0A1 TYR 212 H 0.30 0.45 0.30 -0.55 8.29 8.79 1xz0A1 TYR 212 HA 0.39 0.06 0.36 -0.75 4.56 4.61 1xz0A1 TYR 212 HB2 0.09 0.03 -0.08 -0.04 3.06 3.06 1xz0A1 TYR 212 HB3 0.10 -0.06 0.00 -0.04 2.98 2.98 1xz0A1 TYR 212 HD2 0.12 0.08 -0.18 -0.04 7.15 7.13 1xz0A1 TYR 212 HE2 0.07 0.07 0.01 -0.04 6.85 6.95 1xz0A1 PRO 213 HA -1.25 0.12 0.31 -0.51 4.44 3.11 1xz0A1 PRO 213 HB2 -0.17 -0.03 0.08 -0.04 2.28 2.12 1xz0A1 PRO 213 HB3 -0.42 0.06 0.19 -0.04 2.02 1.80 1xz0A1 PRO 213 HG2 -0.12 -0.03 0.10 -0.04 2.03 1.94 1xz0A1 PRO 213 HG3 -0.17 0.24 0.12 -0.04 2.03 2.18 1xz0A1 PRO 213 HD2 -0.02 -0.07 0.07 -0.04 3.68 3.62 1xz0A1 PRO 213 HD3 0.09 0.25 0.70 -0.04 3.65 4.64 1xz0A1 LYS 214 H -0.14 0.10 0.14 -0.55 8.42 7.96 1xz0A1 LYS 214 HA 0.02 0.12 0.21 -0.75 4.32 3.92 1xz0A1 LYS 214 HB2 -0.19 -0.03 0.12 -0.04 1.87 1.72 1xz0A1 LYS 214 HB3 -0.20 0.02 -0.02 -0.04 1.79 1.54 1xz0A1 LYS 214 HG2 -0.82 0.00 0.02 -0.04 1.46 0.62 1xz0A1 LYS 214 HG3 -1.72 0.01 -0.02 -0.04 1.46 -0.31 1xz0A1 LYS 214 HD2 -0.37 -0.02 -0.01 -0.04 1.69 1.24 1xz0A1 LYS 214 HD3 -0.35 -0.00 -0.07 -0.04 1.68 1.21 1xz0A1 LYS 214 HE2 -0.46 -0.01 0.00 -0.04 2.99 2.48 1xz0A1 LYS 214 HE3 -1.35 0.00 -0.04 -0.04 2.99 1.56 1xz0A1 PRO 215 HA -0.03 0.04 0.63 -0.51 4.44 4.57 1xz0A1 PRO 215 HB2 -0.10 -0.02 0.09 -0.04 2.28 2.21 1xz0A1 PRO 215 HB3 -0.05 0.05 0.06 -0.04 2.02 2.03 1xz0A1 PRO 215 HG2 -0.07 0.04 0.07 -0.04 2.03 2.03 1xz0A1 PRO 215 HG3 -0.07 0.05 0.08 -0.04 2.03 2.05 1xz0A1 PRO 215 HD2 -0.09 0.07 0.06 -0.04 3.68 3.68 1xz0A1 PRO 215 HD3 -0.09 0.03 0.18 -0.04 3.65 3.73 1xz0A1 VAL 216 H -0.02 0.22 0.28 -0.55 8.24 8.18 1xz0A1 VAL 216 HA -0.00 0.15 0.82 -0.75 4.13 4.34 1xz0A1 VAL 216 HB -0.34 0.09 -0.23 -0.04 2.12 1.59 1xz0A1 VAL 216 HG13 -0.26 -0.01 -0.15 -0.04 0.97 0.52 1xz0A1 VAL 216 HG23 -0.35 -0.02 -0.04 -0.04 0.95 0.51 1xz0A1 TRP 217 H 0.11 0.46 0.27 -0.55 7.97 8.26 1xz0A1 TRP 217 HA -0.10 0.11 0.78 -0.75 4.62 4.66 1xz0A1 TRP 217 HB2 -0.08 0.02 -0.12 -0.04 3.23 3.01 1xz0A1 TRP 217 HB3 -0.09 -0.03 0.15 -0.04 3.23 3.21 1xz0A1 TRP 217 HD1 -0.06 0.01 -0.03 -0.04 7.22 7.11 1xz0A1 TRP 217 HE1 -0.04 -0.00 -0.05 -0.04 10.20 10.06 1xz0A1 TRP 217 HE3 -0.10 -0.11 -0.32 -0.04 7.59 7.02 1xz0A1 TRP 217 HZ2 -0.04 -0.00 -0.09 -0.04 7.44 7.27 1xz0A1 TRP 217 HZ3 -0.09 0.00 -0.20 -0.04 7.13 6.80 1xz0A1 TRP 217 HH2 -0.05 0.01 -0.13 -0.04 7.19 6.98 1xz0A1 VAL 218 H -0.49 0.27 0.12 -0.55 8.24 7.59 1xz0A1 VAL 218 HA -0.20 0.37 0.93 -0.75 4.13 4.48 1xz0A1 VAL 218 HB -0.19 0.02 -0.25 -0.04 2.12 1.66 1xz0A1 VAL 218 HG13 -0.24 -0.01 -0.11 -0.04 0.97 0.57 1xz0A1 VAL 218 HG23 -0.30 0.01 -0.20 -0.04 0.95 0.41 1xz0A1 MET 219 H -0.43 0.47 0.26 -0.55 8.47 8.22 1xz0A1 MET 219 HA -0.38 0.11 0.84 -0.75 4.52 4.33 1xz0A1 MET 219 HB2 -1.48 -0.02 -0.34 -0.04 2.15 0.27 1xz0A1 MET 219 HB3 -0.55 -0.02 -0.04 -0.04 2.03 1.38 1xz0A1 MET 219 HG2 -0.17 -0.06 -0.06 -0.04 2.63 2.29 1xz0A1 MET 219 HG3 -0.15 0.16 0.07 -0.04 2.56 2.59 1xz0A1 MET 219 HE3 -0.42 -0.02 -0.06 -0.04 2.10 1.56 1xz0A1 TRP 220 H 0.07 0.14 0.17 -0.55 7.97 7.80 1xz0A1 TRP 220 HA -0.09 0.25 0.98 -0.75 4.62 5.00 1xz0A1 TRP 220 HB2 -0.13 -0.02 0.13 -0.04 3.23 3.17 1xz0A1 TRP 220 HB3 -0.10 0.03 0.01 -0.04 3.23 3.13 1xz0A1 TRP 220 HD1 -0.16 -0.01 -0.23 -0.04 7.22 6.78 1xz0A1 TRP 220 HE1 -0.16 0.30 -0.20 -0.04 10.20 10.11 1xz0A1 TRP 220 HE3 -0.07 0.07 -0.12 -0.04 7.59 7.43 1xz0A1 TRP 220 HZ2 -0.09 -0.02 -0.53 -0.04 7.44 6.77 1xz0A1 TRP 220 HZ3 0.04 -0.02 -0.31 -0.04 7.13 6.81 1xz0A1 TRP 220 HH2 0.15 -0.02 -0.20 -0.04 7.19 7.08 1xz0A1 MET 221 H 0.21 0.60 0.40 -0.55 8.47 9.14 1xz0A1 MET 221 HA 0.09 0.15 0.86 -0.75 4.52 4.86 1xz0A1 MET 221 HB2 0.06 -0.07 -0.08 -0.04 2.15 2.03 1xz0A1 MET 221 HB3 0.08 0.17 -0.23 -0.04 2.03 2.01 1xz0A1 MET 221 HG2 0.00 0.03 -0.44 -0.04 2.63 2.18 1xz0A1 MET 221 HG3 0.06 -0.02 -0.21 -0.04 2.56 2.35 1xz0A1 MET 221 HE3 0.11 0.02 -0.43 -0.04 2.10 1.76 1xz0A1 ARG 222 H 0.08 0.72 0.09 -0.55 8.46 8.79 1xz0A1 ARG 222 HA 0.10 0.28 0.68 -0.75 4.34 4.65 1xz0A1 ARG 222 HB2 0.06 -0.00 0.02 -0.04 1.90 1.94 1xz0A1 ARG 222 HB3 0.05 -0.06 0.20 -0.04 1.80 1.94 1xz0A1 ARG 222 HG2 0.06 -0.08 -0.08 -0.04 1.67 1.53 1xz0A1 ARG 222 HG3 0.07 0.19 0.03 -0.04 1.67 1.91 1xz0A1 ARG 222 HD2 0.03 -0.07 -0.01 -0.04 3.22 3.13 1xz0A1 ARG 222 HD3 0.04 0.00 -0.03 -0.04 3.22 3.18 1xz0A1 GLY 223 H 0.11 0.25 -0.04 -0.55 8.43 8.20 1xz0A1 GLY 223 HA2 0.09 0.06 0.28 -0.51 4.01 3.93 1xz0A1 GLY 223 HA3 0.06 0.01 0.59 -0.51 4.01 4.17 1xz0A1 GLU 224 H 0.05 0.14 0.18 -0.55 8.60 8.43 1xz0A1 GLU 224 HA 0.05 0.15 0.50 -0.75 4.29 4.24 1xz0A1 GLU 224 HB2 0.03 0.01 0.00 -0.04 2.09 2.09 1xz0A1 GLU 224 HB3 0.03 0.01 0.11 -0.04 1.99 2.10 1xz0A1 GLU 224 HG2 0.04 -0.07 0.04 -0.04 2.34 2.30 1xz0A1 GLU 224 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1xz0A1 GLN 225 H 0.05 0.44 -0.31 -0.55 8.47 8.10 1xz0A1 GLN 225 HA 0.05 0.08 0.64 -0.75 4.36 4.37 1xz0A1 GLN 225 HB2 0.04 -0.05 0.09 -0.04 2.15 2.19 1xz0A1 GLN 225 HB3 0.04 0.03 0.16 -0.04 2.02 2.20 1xz0A1 GLN 225 HG2 0.03 0.10 -0.06 -0.04 2.40 2.43 1xz0A1 GLN 225 HG3 0.03 -0.03 0.01 -0.04 2.39 2.36 1xz0A1 GLN 225 HE21 0.01 -0.02 -0.01 -0.04 6.97 6.92 1xz0A1 GLN 225 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.65 1xz0A1 GLU 226 H 0.06 0.14 0.17 -0.55 8.60 8.43 1xz0A1 GLU 226 HA 0.07 0.12 0.38 -0.75 4.29 4.11 1xz0A1 GLU 226 HB2 0.04 -0.04 -0.06 -0.04 2.09 1.99 1xz0A1 GLU 226 HB3 0.04 0.05 -0.00 -0.04 1.99 2.03 1xz0A1 GLU 226 HG2 0.12 0.06 0.03 -0.04 2.34 2.52 1xz0A1 GLU 226 HG3 0.08 -0.03 0.09 -0.04 2.34 2.44 1xz0A1 GLN 227 H 0.05 0.76 0.32 -0.55 8.47 9.06 1xz0A1 GLN 227 HA 0.01 0.07 0.72 -0.75 4.36 4.41 1xz0A1 GLN 227 HB2 0.08 -0.02 0.10 -0.04 2.15 2.28 1xz0A1 GLN 227 HB3 -0.01 -0.06 0.00 -0.04 2.02 1.91 1xz0A1 GLN 227 HG2 0.09 0.06 -0.30 -0.04 2.40 2.21 1xz0A1 GLN 227 HG3 0.07 0.00 -0.25 -0.04 2.39 2.17 1xz0A1 GLN 227 HE21 0.03 -0.03 -0.18 -0.04 6.97 6.74 1xz0A1 GLN 227 HE22 0.05 0.29 -0.32 -0.04 7.69 7.67 1xz0A1 GLN 228 H -0.01 0.21 0.19 -0.55 8.47 8.31 1xz0A1 GLN 228 HA -0.03 0.14 0.32 -0.75 4.36 4.04 1xz0A1 GLN 228 HB2 -0.02 -0.01 0.09 -0.04 2.15 2.17 1xz0A1 GLN 228 HB3 -0.02 0.03 0.16 -0.04 2.02 2.15 1xz0A1 GLN 228 HG2 -0.01 0.01 -0.02 -0.04 2.40 2.34 1xz0A1 GLN 228 HG3 -0.00 0.10 0.03 -0.04 2.39 2.48 1xz0A1 GLN 228 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.94 1xz0A1 GLN 228 HE22 -0.01 -0.02 0.05 -0.04 7.69 7.67 1xz0A1 GLY 229 H -0.04 0.00 -0.35 -0.55 8.43 7.50 1xz0A1 GLY 229 HA2 -0.05 0.14 0.69 -0.51 4.01 4.28 1xz0A1 GLY 229 HA3 -0.07 -0.02 0.33 -0.51 4.01 3.73 1xz0A1 THR 230 H -0.03 0.29 -0.20 -0.55 8.28 7.79 1xz0A1 THR 230 HA 0.00 0.16 0.52 -0.75 4.39 4.32 1xz0A1 THR 230 HB -0.06 0.03 0.23 -0.04 4.32 4.48 1xz0A1 THR 230 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 1xz0A1 GLN 231 H -0.04 0.59 0.42 -0.55 8.47 8.89 1xz0A1 GLN 231 HA -0.06 0.15 0.96 -0.75 4.36 4.66 1xz0A1 GLN 231 HB2 -0.05 0.05 0.05 -0.04 2.15 2.15 1xz0A1 GLN 231 HB3 -0.05 -0.07 0.20 -0.04 2.02 2.05 1xz0A1 GLN 231 HG2 -0.04 0.03 -0.34 -0.04 2.40 2.01 1xz0A1 GLN 231 HG3 -0.04 0.03 0.03 -0.04 2.39 2.36 1xz0A1 GLN 231 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.83 1xz0A1 GLN 231 HE22 -0.03 0.05 -0.04 -0.04 7.69 7.63 1xz0A1 ARG 232 H -0.07 0.18 0.20 -0.55 8.46 8.22 1xz0A1 ARG 232 HA -0.07 0.16 1.10 -0.75 4.34 4.77 1xz0A1 ARG 232 HB2 -0.10 0.05 0.11 -0.04 1.90 1.93 1xz0A1 ARG 232 HB3 -0.12 -0.03 0.06 -0.04 1.80 1.66 1xz0A1 ARG 232 HG2 -0.11 -0.01 0.10 -0.04 1.67 1.60 1xz0A1 ARG 232 HG3 -0.07 -0.01 0.12 -0.04 1.67 1.66 1xz0A1 ARG 232 HD2 -0.08 -0.04 0.02 -0.04 3.22 3.08 1xz0A1 ARG 232 HD3 -0.07 0.14 -0.02 -0.04 3.22 3.22 1xz0A1 GLY 233 H -0.05 0.52 0.34 -0.55 8.43 8.69 1xz0A1 GLY 233 HA2 -0.02 0.11 0.68 -0.51 4.01 4.27 1xz0A1 GLY 233 HA3 -0.01 -0.03 0.44 -0.51 4.01 3.90 1xz0A1 ASP 234 H 0.03 0.06 0.17 -0.55 8.40 8.11 1xz0A1 ASP 234 HA 0.01 0.08 0.54 -0.75 4.63 4.50 1xz0A1 ASP 234 HB2 0.08 -0.04 0.02 -0.04 2.71 2.72 1xz0A1 ASP 234 HB3 0.06 0.12 -0.03 -0.04 2.70 2.81 1xz0A1 ILE 235 H -0.00 0.10 0.19 -0.55 8.25 7.99 1xz0A1 ILE 235 HA 0.14 0.30 0.94 -0.75 4.18 4.81 1xz0A1 ILE 235 HB -0.19 -0.06 0.18 -0.04 1.89 1.78 1xz0A1 ILE 235 HG12 0.06 0.05 -0.05 -0.04 1.49 1.51 1xz0A1 ILE 235 HG13 -0.04 -0.03 0.05 -0.04 1.21 1.16 1xz0A1 ILE 235 HG23 -0.18 0.01 -0.05 -0.04 0.93 0.66 1xz0A1 ILE 235 HD13 -0.02 -0.00 0.01 -0.04 0.88 0.83 1xz0A1 LEU 236 H 0.36 0.61 0.38 -0.55 8.37 9.16 1xz0A1 LEU 236 HA 0.29 0.15 0.77 -0.75 4.35 4.81 1xz0A1 LEU 236 HB2 0.36 -0.04 0.01 -0.04 1.64 1.93 1xz0A1 LEU 236 HB3 0.18 0.07 0.01 -0.04 1.64 1.86 1xz0A1 LEU 236 HG 0.24 0.12 -0.21 -0.04 1.64 1.75 1xz0A1 LEU 236 HD13 0.20 -0.02 -0.06 -0.04 0.93 1.01 1xz0A1 LEU 236 HD23 0.13 0.01 -0.15 -0.04 0.89 0.85 1xz0A1 PRO 237 HA -0.29 0.15 0.40 -0.51 4.44 4.19 1xz0A1 PRO 237 HB2 -0.10 0.05 -0.05 -0.04 2.28 2.14 1xz0A1 PRO 237 HB3 0.01 0.03 0.03 -0.04 2.02 2.06 1xz0A1 PRO 237 HG2 0.05 -0.00 -0.03 -0.04 2.03 2.01 1xz0A1 PRO 237 HG3 0.12 0.04 0.04 -0.04 2.03 2.18 1xz0A1 PRO 237 HD2 0.13 0.07 0.17 -0.04 3.68 4.01 1xz0A1 PRO 237 HD3 0.23 0.15 0.24 -0.04 3.65 4.23 1xz0A1 SER 238 H -0.29 0.45 0.23 -0.55 8.46 8.30 1xz0A1 SER 238 HA -0.05 0.14 0.74 -0.75 4.49 4.57 1xz0A1 SER 238 HB2 -0.02 -0.04 0.05 -0.04 3.95 3.89 1xz0A1 SER 238 HB3 -0.01 0.06 -0.19 -0.04 3.93 3.74 1xz0A1 ALA 239 H -0.04 0.16 0.11 -0.55 8.40 8.09 1xz0A1 ALA 239 HA -0.03 0.10 0.16 -0.75 4.34 3.81 1xz0A1 ALA 239 HB3 -0.02 0.02 0.09 -0.04 1.41 1.45 1xz0A1 ASP 240 H -0.04 0.00 -0.31 -0.55 8.40 7.50 1xz0A1 ASP 240 HA -0.01 0.17 0.63 -0.75 4.63 4.67 1xz0A1 ASP 240 HB2 0.00 0.05 0.13 -0.04 2.71 2.85 1xz0A1 ASP 240 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 1xz0A1 GLY 241 H -0.11 0.51 -0.20 -0.55 8.43 8.08 1xz0A1 GLY 241 HA2 -0.12 -0.01 0.31 -0.51 4.01 3.67 1xz0A1 GLY 241 HA3 -0.05 0.17 0.73 -0.51 4.01 4.35 1xz0A1 THR 242 H -0.15 -0.04 -0.28 -0.55 8.28 7.26 1xz0A1 THR 242 HA -0.15 0.25 0.51 -0.75 4.39 4.24 1xz0A1 THR 242 HB -0.02 -0.01 -0.38 -0.04 4.32 3.87 1xz0A1 THR 242 HG23 0.01 0.03 -0.20 -0.04 1.22 1.01 1xz0A1 TRP 243 H -0.20 0.41 0.18 -0.55 7.97 7.81 1xz0A1 TRP 243 HA -0.11 0.21 0.80 -0.75 4.62 4.77 1xz0A1 TRP 243 HB2 -1.28 0.06 0.04 -0.04 3.23 2.00 1xz0A1 TRP 243 HB3 -0.41 -0.02 0.04 -0.04 3.23 2.80 1xz0A1 TRP 243 HD1 -0.03 0.17 -0.09 -0.04 7.22 7.24 1xz0A1 TRP 243 HE1 0.15 -0.05 -0.03 -0.04 10.20 10.23 1xz0A1 TRP 243 HE3 0.02 0.18 -0.38 -0.04 7.59 7.36 1xz0A1 TRP 243 HZ2 0.13 -0.06 -0.03 -0.04 7.44 7.44 1xz0A1 TRP 243 HZ3 0.06 -0.00 -0.26 -0.04 7.13 6.90 1xz0A1 TRP 243 HH2 0.09 -0.03 -0.06 -0.04 7.19 7.15 1xz0A1 TYR 244 H 0.39 0.43 0.34 -0.55 8.29 8.89 1xz0A1 TYR 244 HA 0.22 0.22 1.08 -0.75 4.56 5.32 1xz0A1 TYR 244 HB2 0.13 -0.07 -0.15 -0.04 3.06 2.94 1xz0A1 TYR 244 HB3 0.16 0.07 0.01 -0.04 2.98 3.18 1xz0A1 TYR 244 HD2 0.19 -0.04 -0.17 -0.04 7.15 7.09 1xz0A1 TYR 244 HE2 0.23 -0.03 -0.14 -0.04 6.85 6.88 1xz0A1 LEU 245 H -0.45 0.63 0.41 -0.55 8.37 8.41 1xz0A1 LEU 245 HA -0.05 0.22 0.86 -0.75 4.35 4.62 1xz0A1 LEU 245 HB2 0.18 0.03 -0.21 -0.04 1.64 1.59 1xz0A1 LEU 245 HB3 0.00 -0.02 0.04 -0.04 1.64 1.62 1xz0A1 LEU 245 HG -0.14 -0.05 -0.37 -0.04 1.64 1.04 1xz0A1 LEU 245 HD13 -0.04 -0.04 -0.08 -0.04 0.93 0.73 1xz0A1 LEU 245 HD23 -0.09 -0.01 -0.14 -0.04 0.89 0.60 1xz0A1 ARG 246 H -0.13 0.20 0.22 -0.55 8.46 8.20 1xz0A1 ARG 246 HA -0.35 0.33 1.04 -0.75 4.34 4.60 1xz0A1 ARG 246 HB2 -0.14 -0.02 -0.04 -0.04 1.90 1.66 1xz0A1 ARG 246 HB3 -0.38 -0.00 0.00 -0.04 1.80 1.38 1xz0A1 ARG 246 HG2 -0.20 0.02 -0.11 -0.04 1.67 1.34 1xz0A1 ARG 246 HG3 -0.18 -0.10 -0.27 -0.04 1.67 1.09 1xz0A1 ARG 246 HD2 0.21 0.01 -0.06 -0.04 3.22 3.35 1xz0A1 ARG 246 HD3 0.03 -0.03 0.01 -0.04 3.22 3.19 1xz0A1 ALA 247 H -0.17 0.55 0.29 -0.55 8.40 8.53 1xz0A1 ALA 247 HA -0.06 0.22 0.93 -0.75 4.34 4.67 1xz0A1 ALA 247 HB3 -0.12 -0.00 -0.07 -0.04 1.41 1.18 1xz0A1 THR 248 H 0.00 0.70 0.35 -0.55 8.28 8.78 1xz0A1 THR 248 HA 0.04 0.34 1.13 -0.75 4.39 5.14 1xz0A1 THR 248 HB -0.10 -0.01 0.02 -0.04 4.32 4.19 1xz0A1 THR 248 HG23 -0.05 -0.03 -0.18 -0.04 1.22 0.92 1xz0A1 LEU 249 H -0.39 0.53 0.34 -0.55 8.37 8.30 1xz0A1 LEU 249 HA -0.27 0.20 0.75 -0.75 4.35 4.28 1xz0A1 LEU 249 HB2 -0.82 0.00 -0.20 -0.04 1.64 0.58 1xz0A1 LEU 249 HB3 -1.21 -0.06 0.01 -0.04 1.64 0.34 1xz0A1 LEU 249 HG -0.41 0.07 -0.37 -0.04 1.64 0.89 1xz0A1 LEU 249 HD13 -0.17 -0.00 -0.11 -0.04 0.93 0.60 1xz0A1 LEU 249 HD23 -0.40 -0.02 -0.12 -0.04 0.89 0.32 1xz0A1 GLU 250 H -0.20 0.23 0.17 -0.55 8.60 8.26 1xz0A1 GLU 250 HA -0.19 0.32 1.09 -0.75 4.29 4.76 1xz0A1 GLU 250 HB2 -0.11 -0.02 0.15 -0.04 2.09 2.07 1xz0A1 GLU 250 HB3 -0.09 0.03 0.05 -0.04 1.99 1.94 1xz0A1 GLU 250 HG2 -0.11 0.07 -0.01 -0.04 2.34 2.25 1xz0A1 GLU 250 HG3 -0.13 -0.09 -0.14 -0.04 2.34 1.94 1xz0A1 VAL 251 H -0.15 0.47 0.26 -0.55 8.24 8.28 1xz0A1 VAL 251 HA -0.07 0.12 0.74 -0.75 4.13 4.17 1xz0A1 VAL 251 HB -0.15 0.10 0.01 -0.04 2.12 2.04 1xz0A1 VAL 251 HG13 -0.29 -0.01 -0.33 -0.04 0.97 0.31 1xz0A1 VAL 251 HG23 -0.27 -0.00 -0.23 -0.04 0.95 0.41 1xz0A1 ALA 252 H -0.05 0.13 0.12 -0.55 8.40 8.05 1xz0A1 ALA 252 HA -0.53 0.22 0.69 -0.75 4.34 3.96 1xz0A1 ALA 252 HB3 -0.17 0.00 0.12 -0.04 1.41 1.33 1xz0A1 ALA 253 H -0.19 0.60 0.34 -0.55 8.40 8.60 1xz0A1 ALA 253 HA -0.06 0.12 0.25 -0.75 4.34 3.90 1xz0A1 ALA 253 HB3 -0.02 0.00 0.01 -0.04 1.41 1.36 1xz0A1 GLY 254 H -0.07 0.10 -0.04 -0.55 8.43 7.88 1xz0A1 GLY 254 HA2 -0.01 0.07 0.49 -0.51 4.01 4.05 1xz0A1 GLY 254 HA3 -0.03 0.03 0.29 -0.51 4.01 3.78 1xz0A1 GLU 255 H -0.06 0.22 -0.65 -0.55 8.60 7.57 1xz0A1 GLU 255 HA -0.01 0.16 0.60 -0.75 4.29 4.29 1xz0A1 GLU 255 HB2 -0.06 0.02 0.07 -0.04 2.09 2.07 1xz0A1 GLU 255 HB3 -0.04 0.03 0.19 -0.04 1.99 2.13 1xz0A1 GLU 255 HG2 -0.02 0.05 -0.07 -0.04 2.34 2.26 1xz0A1 GLU 255 HG3 -0.03 -0.11 -0.14 -0.04 2.34 2.01 1xz0A1 ALA 256 H -0.00 0.27 -0.33 -0.55 8.40 7.79 1xz0A1 ALA 256 HA -0.12 0.18 0.76 -0.75 4.34 4.41 1xz0A1 ALA 256 HB3 -0.09 0.00 0.00 -0.04 1.41 1.29 1xz0A1 ALA 257 H 0.05 0.08 -0.02 -0.55 8.40 7.96 1xz0A1 ALA 257 HA 0.17 0.08 0.54 -0.75 4.34 4.38 1xz0A1 ALA 257 HB3 0.07 0.01 0.08 -0.04 1.41 1.53 1xz0A1 ASP 258 H 0.16 0.16 0.17 -0.55 8.40 8.34 1xz0A1 ASP 258 HA 0.15 0.00 0.31 -0.75 4.63 4.34 1xz0A1 ASP 258 HB2 0.08 0.25 0.01 -0.04 2.71 3.00 1xz0A1 ASP 258 HB3 0.09 -0.07 0.18 -0.04 2.70 2.86 1xz0A1 LEU 259 H 0.22 0.15 -0.20 -0.55 8.37 7.99 1xz0A1 LEU 259 HA 0.19 0.30 0.83 -0.75 4.35 4.91 1xz0A1 LEU 259 HB2 0.13 0.05 0.09 -0.04 1.64 1.87 1xz0A1 LEU 259 HB3 0.27 -0.06 -0.01 -0.04 1.64 1.80 1xz0A1 LEU 259 HG 0.03 0.09 -0.25 -0.04 1.64 1.46 1xz0A1 LEU 259 HD13 -0.28 0.01 -0.00 -0.04 0.93 0.62 1xz0A1 LEU 259 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 1xz0A1 SER 260 H 0.26 0.53 0.41 -0.55 8.46 9.11 1xz0A1 SER 260 HA 0.10 0.12 0.82 -0.75 4.49 4.77 1xz0A1 SER 260 HB2 -0.35 0.07 -0.02 -0.04 3.95 3.61 1xz0A1 SER 260 HB3 0.01 -0.03 -0.13 -0.04 3.93 3.73 1xz0A1 CYS 261 H -0.37 0.56 0.29 -0.55 8.50 8.44 1xz0A1 CYS 261 HA -0.79 0.22 0.91 -0.75 4.58 4.17 1xz0A1 CYS 261 HB2 -1.90 -0.01 -0.09 -0.04 2.97 0.93 1xz0A1 CYS 261 HB3 -0.61 -0.07 0.06 -0.04 2.97 2.31 1xz0A1 ARG 262 H -0.27 0.56 0.29 -0.55 8.46 8.48 1xz0A1 ARG 262 HA -0.10 0.34 1.18 -0.75 4.34 5.00 1xz0A1 ARG 262 HB2 -0.00 -0.02 -0.13 -0.04 1.90 1.70 1xz0A1 ARG 262 HB3 0.18 -0.03 0.04 -0.04 1.80 1.96 1xz0A1 ARG 262 HG2 0.16 0.01 -0.32 -0.04 1.67 1.47 1xz0A1 ARG 262 HG3 0.02 0.05 -0.07 -0.04 1.67 1.63 1xz0A1 ARG 262 HD2 0.25 -0.03 -0.14 -0.04 3.22 3.26 1xz0A1 ARG 262 HD3 -0.03 -0.02 -0.15 -0.04 3.22 2.98 1xz0A1 VAL 263 H -0.01 0.75 0.32 -0.55 8.24 8.75 1xz0A1 VAL 263 HA 0.11 0.33 1.18 -0.75 4.13 5.00 1xz0A1 VAL 263 HB -0.04 -0.07 0.07 -0.04 2.12 2.05 1xz0A1 VAL 263 HG13 -0.06 -0.00 -0.18 -0.04 0.97 0.69 1xz0A1 VAL 263 HG23 -0.13 -0.01 -0.27 -0.04 0.95 0.50 1xz0A1 LYS 264 H 0.25 0.66 0.32 -0.55 8.42 9.09 1xz0A1 LYS 264 HA -0.01 0.15 0.92 -0.75 4.32 4.62 1xz0A1 LYS 264 HB2 -0.08 -0.02 0.07 -0.04 1.87 1.80 1xz0A1 LYS 264 HB3 -0.17 -0.01 -0.11 -0.04 1.79 1.47 1xz0A1 LYS 264 HG2 -0.26 0.03 -0.08 -0.04 1.46 1.11 1xz0A1 LYS 264 HG3 -0.20 -0.02 -0.31 -0.04 1.46 0.89 1xz0A1 LYS 264 HD2 -1.97 -0.01 -0.11 -0.04 1.69 -0.45 1xz0A1 LYS 264 HD3 -0.78 -0.01 -0.09 -0.04 1.68 0.75 1xz0A1 LYS 264 HE2 -1.23 -0.00 -0.09 -0.04 2.99 1.62 1xz0A1 LYS 264 HE3 -0.58 -0.00 -0.07 -0.04 2.99 2.30 1xz0A1 HIS 265 H 0.04 0.30 0.13 -0.55 8.41 8.33 1xz0A1 HIS 265 HA -0.04 0.21 0.74 -0.75 4.63 4.78 1xz0A1 HIS 265 HB2 -0.10 0.08 -0.27 -0.04 3.26 2.93 1xz0A1 HIS 265 HB3 -0.02 -0.03 -0.07 -0.04 3.20 3.03 1xz0A1 HIS 265 HD2 -0.15 0.04 -0.07 -0.04 6.97 6.74 1xz0A1 HIS 265 HE1 0.12 0.15 -0.24 -0.04 7.75 7.73 1xz0A1 SER 266 H -0.75 0.32 0.12 -0.55 8.46 7.60 1xz0A1 SER 266 HA -0.09 0.04 0.25 -0.75 4.49 3.92 1xz0A1 SER 266 HB2 -0.10 0.04 0.06 -0.04 3.95 3.91 1xz0A1 SER 266 HB3 -0.20 0.01 0.09 -0.04 3.93 3.79 1xz0A1 SER 267 H 0.53 0.08 -0.31 -0.55 8.46 8.22 1xz0A1 SER 267 HA 0.12 0.13 0.44 -0.75 4.49 4.42 1xz0A1 SER 267 HB2 0.14 0.01 -0.20 -0.04 3.95 3.87 1xz0A1 SER 267 HB3 0.28 0.04 -0.17 -0.04 3.93 4.04 1xz0A1 LEU 268 H 0.12 0.32 -0.29 -0.55 8.37 7.97 1xz0A1 LEU 268 HA 0.05 0.10 0.11 -0.75 4.35 3.86 1xz0A1 LEU 268 HB2 0.04 -0.04 -0.01 -0.04 1.64 1.59 1xz0A1 LEU 268 HB3 0.02 0.26 0.03 -0.04 1.64 1.91 1xz0A1 LEU 268 HG 0.10 -0.13 -0.03 -0.04 1.64 1.53 1xz0A1 LEU 268 HD13 0.03 -0.03 -0.01 -0.04 0.93 0.89 1xz0A1 LEU 268 HD23 0.04 0.03 -0.05 -0.04 0.89 0.87 1xz0A1 GLU 269 H 0.02 0.21 -0.43 -0.55 8.60 7.85 1xz0A1 GLU 269 HA -0.00 0.04 0.26 -0.75 4.29 3.83 1xz0A1 GLU 269 HB2 0.01 0.17 -0.13 -0.04 2.09 2.10 1xz0A1 GLU 269 HB3 0.00 -0.06 0.20 -0.04 1.99 2.09 1xz0A1 GLU 269 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 1xz0A1 GLU 269 HG3 0.03 0.27 -0.13 -0.04 2.34 2.47 1xz0A1 GLY 270 H -0.02 0.06 -0.27 -0.55 8.43 7.65 1xz0A1 GLY 270 HA2 -0.05 -0.04 0.29 -0.51 4.01 3.70 1xz0A1 GLY 270 HA3 -0.03 0.18 0.72 -0.51 4.01 4.38 1xz0A1 GLN 271 H -0.00 0.42 -0.38 -0.55 8.47 7.96 1xz0A1 GLN 271 HA -0.01 0.03 0.61 -0.75 4.36 4.24 1xz0A1 GLN 271 HB2 0.01 0.07 0.15 -0.04 2.15 2.34 1xz0A1 GLN 271 HB3 0.01 0.03 -0.02 -0.04 2.02 2.01 1xz0A1 GLN 271 HG2 0.00 0.03 0.01 -0.04 2.40 2.40 1xz0A1 GLN 271 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 1xz0A1 GLN 271 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1xz0A1 GLN 271 HE22 0.01 0.00 -0.00 -0.04 7.69 7.66 1xz0A1 ASP 272 H -0.02 0.15 0.18 -0.55 8.40 8.15 1xz0A1 ASP 272 HA -0.01 0.09 0.57 -0.75 4.63 4.52 1xz0A1 ASP 272 HB2 -0.03 -0.07 0.02 -0.04 2.71 2.59 1xz0A1 ASP 272 HB3 -0.02 0.08 0.01 -0.04 2.70 2.74 1xz0A1 ILE 273 H -0.00 0.33 0.31 -0.55 8.25 8.34 1xz0A1 ILE 273 HA -0.00 0.11 0.75 -0.75 4.18 4.28 1xz0A1 ILE 273 HB -0.02 -0.06 0.16 -0.04 1.89 1.92 1xz0A1 ILE 273 HG12 0.02 0.02 0.02 -0.04 1.49 1.51 1xz0A1 ILE 273 HG13 0.01 0.05 0.02 -0.04 1.21 1.25 1xz0A1 ILE 273 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.63 1xz0A1 ILE 273 HD13 0.02 0.01 -0.12 -0.04 0.88 0.75 1xz0A1 VAL 274 H -0.03 0.22 0.11 -0.55 8.24 7.99 1xz0A1 VAL 274 HA -0.17 0.33 0.96 -0.75 4.13 4.50 1xz0A1 VAL 274 HB -0.05 -0.02 0.03 -0.04 2.12 2.03 1xz0A1 VAL 274 HG13 -0.48 -0.01 -0.24 -0.04 0.97 0.20 1xz0A1 VAL 274 HG23 -0.03 -0.00 -0.29 -0.04 0.95 0.58 1xz0A1 LEU 275 H -0.27 0.51 0.24 -0.55 8.37 8.31 1xz0A1 LEU 275 HA -0.12 0.18 0.98 -0.75 4.35 4.64 1xz0A1 LEU 275 HB2 -0.16 -0.02 0.06 -0.04 1.64 1.49 1xz0A1 LEU 275 HB3 -0.01 0.03 -0.12 -0.04 1.64 1.50 1xz0A1 LEU 275 HG 0.05 -0.00 -0.06 -0.04 1.64 1.59 1xz0A1 LEU 275 HD13 0.01 -0.00 -0.21 -0.04 0.93 0.69 1xz0A1 LEU 275 HD23 -0.02 0.01 -0.28 -0.04 0.89 0.56 1xz0A1 TYR 276 H 0.12 0.18 0.17 -0.55 8.29 8.22 1xz0A1 TYR 276 HA 0.15 0.21 0.92 -0.75 4.56 5.10 1xz0A1 TYR 276 HB2 0.06 -0.03 0.11 -0.04 3.06 3.16 1xz0A1 TYR 276 HB3 0.10 0.07 0.02 -0.04 2.98 3.13 1xz0A1 TYR 276 HD2 0.06 0.03 -0.06 -0.04 7.15 7.15 1xz0A1 TYR 276 HE2 0.04 0.02 -0.09 -0.04 6.85 6.78 1xz0A1 TRP 277 H 0.47 0.65 0.19 -0.55 7.97 8.74 1xz0A1 TRP 277 HA 0.15 0.11 0.42 -0.75 4.62 4.54 1xz0A1 TRP 277 HB2 0.32 -0.02 -0.05 -0.04 3.23 3.44 1xz0A1 TRP 277 HB3 0.17 0.07 0.10 -0.04 3.23 3.53 1xz0A1 TRP 277 HD1 0.04 0.02 -0.02 -0.04 7.22 7.23 1xz0A1 TRP 277 HE1 0.01 -0.02 -0.04 -0.04 10.20 10.10 1xz0A1 TRP 277 HE3 0.24 0.00 -0.10 -0.04 7.59 7.69 1xz0A1 TRP 277 HZ2 -0.23 -0.01 -0.05 -0.04 7.44 7.11 1xz0A1 TRP 277 HZ3 -0.02 0.01 -0.14 -0.04 7.13 6.94 1xz0A1 TRP 277 HH2 -0.87 -0.04 -0.17 -0.04 7.19 6.07