============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TYR 13 0.840 32.521 -13.074 82.634 -99.200 -91.000 PHE 17 1.000 20.259 -1.740 87.985 -99.200 -91.000 PHE 23 1.000 31.369 -6.436 93.052 -99.200 -91.000 PHE 25 1.000 34.837 -8.331 100.905 -99.200 -91.000 TYR 47 0.840 43.803 7.908 99.796 -99.200 -91.000 TYR 53 0.840 37.278 1.607 84.146 -99.200 -91.000 TYR 63 0.840 37.136 -5.595 86.087 -99.200 -91.000 TYR 72 0.840 42.401 4.618 85.768 -99.200 -91.000 HIS 82 0.900 59.497 1.540 85.615 -99.200 -91.000 TYR 85 0.840 56.997 4.987 89.188 -99.200 -91.000 TRP 92 1.040 47.525 9.296 88.640 -99.200 -91.000 TRP6 92 1.020 46.262 8.802 86.698 -99.200 -91.000 TRP 97 1.040 39.154 -2.484 93.405 -99.200 -91.000 TRP6 97 1.020 36.893 -2.468 94.036 -99.200 -91.000 TYR 100 0.840 50.492 -4.948 102.070 -99.200 -91.000 HIS 108 0.900 50.125 7.782 77.797 -99.200 -91.000 HIS 110 0.900 50.503 1.487 86.157 -99.200 -91.000 PHE 111 1.000 49.166 9.116 83.521 -99.200 -91.000 HIS 115 0.900 53.056 19.323 91.465 -99.200 -91.000 TYR 122 0.840 41.204 17.176 95.906 -99.200 -91.000 TYR 123 0.840 47.963 13.916 92.263 -99.200 -91.000 TYR 135 0.840 43.085 20.326 80.555 -99.200 -91.000 PHE 138 1.000 34.170 23.287 79.167 -99.200 -91.000 TYR 139 0.840 39.464 23.450 79.147 -99.200 -91.000 TYR 151 0.840 21.410 18.950 81.074 -99.200 -91.000 TYR 173 0.840 22.328 30.365 82.688 -99.200 -91.000 PHE 191 1.000 30.870 21.263 93.035 -99.200 -91.000 PHE 193 1.000 27.407 22.943 88.411 -99.200 -91.000 PHE 197 1.000 17.163 19.849 84.955 -99.200 -91.000 TYR 199 0.840 18.354 12.218 87.002 -99.200 -91.000 PHE 213 1.000 20.584 24.978 79.544 -99.200 -91.000 TYR 220 0.840 23.754 16.165 77.262 -99.200 -91.000 PHE 221 1.000 31.725 16.500 79.799 -99.200 -91.000 HIS 239 0.900 25.683 26.640 62.729 -99.200 -91.000 TYR 251 0.840 28.495 3.043 80.832 -99.200 -91.000 HIS 260 0.900 12.139 7.108 69.801 -99.200 -91.000 TYR 267 0.840 15.126 18.786 60.972 -99.200 -91.000 PHE 275 1.000 35.633 12.783 76.136 -99.200 -91.000 PHE 280 1.000 41.465 14.273 74.182 -99.200 -91.000 TYR 281 0.840 45.378 9.094 80.549 -99.200 -91.000 TYR 284 0.840 48.313 13.510 84.736 -99.200 -91.000 PHE 287 1.000 43.647 17.856 84.882 -99.200 -91.000 PHE 290 1.000 43.423 25.213 83.415 -99.200 -91.000 HIS 294 0.900 43.032 27.752 87.930 -99.200 -91.000 TYR 302 0.840 36.779 15.678 92.844 -99.200 -91.000 PHE 321 1.000 27.652 1.149 88.100 -99.200 -91.000 HIS 322 0.900 21.065 0.807 91.878 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j3iA1 MET 1 HA -0.05 -0.17 0.29 -0.75 4.52 3.83 2j3iA1 MET 1 HB2 -0.07 0.05 0.11 -0.04 2.15 2.20 2j3iA1 MET 1 HB3 -0.18 -0.03 0.07 -0.04 2.03 1.85 2j3iA1 MET 1 HG2 -0.01 -0.04 0.06 -0.04 2.63 2.60 2j3iA1 MET 1 HG3 -0.02 0.02 0.05 -0.04 2.56 2.57 2j3iA1 MET 1 HE3 0.04 0.01 0.01 -0.04 2.10 2.12 2j3iA1 THR 2 H -0.04 0.16 0.04 -0.55 8.28 7.89 2j3iA1 THR 2 HA -0.07 0.02 0.57 -0.75 4.39 4.15 2j3iA1 THR 2 HB -0.02 -0.01 0.13 -0.04 4.32 4.38 2j3iA1 THR 2 HG23 -0.02 -0.03 0.10 -0.04 1.22 1.23 2j3iA1 ALA 3 H -0.09 0.09 -0.08 -0.55 8.40 7.78 2j3iA1 ALA 3 HA 0.02 0.04 0.15 -0.75 4.34 3.79 2j3iA1 ALA 3 HB3 0.05 -0.00 0.16 -0.04 1.41 1.58 2j3iA1 THR 4 H 0.09 0.12 0.22 -0.55 8.28 8.17 2j3iA1 THR 4 HA 0.06 0.13 1.00 -0.75 4.39 4.83 2j3iA1 THR 4 HB 0.04 0.04 0.04 -0.04 4.32 4.39 2j3iA1 THR 4 HG23 0.03 0.01 0.00 -0.04 1.22 1.22 2j3iA1 ASN 5 H 0.07 1.31 0.35 -0.55 8.53 9.72 2j3iA1 ASN 5 HA 0.04 0.08 1.02 -0.75 4.76 5.13 2j3iA1 ASN 5 HB2 0.26 -0.00 -0.19 -0.04 2.88 2.91 2j3iA1 ASN 5 HB3 0.10 -0.04 -0.09 -0.04 2.79 2.71 2j3iA1 ASN 5 HD21 0.06 -0.02 -0.08 -0.04 7.03 6.95 2j3iA1 ASN 5 HD22 0.08 -0.03 -0.12 -0.04 7.74 7.63 2j3iA1 LYS 6 H -0.07 0.11 0.20 -0.55 8.42 8.11 2j3iA1 LYS 6 HA 0.01 0.26 0.77 -0.75 4.32 4.61 2j3iA1 LYS 6 HB2 -0.06 0.00 0.06 -0.04 1.87 1.83 2j3iA1 LYS 6 HB3 -0.09 -0.05 0.10 -0.04 1.79 1.71 2j3iA1 LYS 6 HG2 -0.13 -0.06 -0.07 -0.04 1.46 1.17 2j3iA1 LYS 6 HG3 -0.03 0.02 -0.18 -0.04 1.46 1.22 2j3iA1 LYS 6 HD2 0.01 0.15 -0.04 -0.04 1.69 1.77 2j3iA1 LYS 6 HD3 -0.06 -0.02 -0.09 -0.04 1.68 1.47 2j3iA1 LYS 6 HE2 0.15 0.10 0.05 -0.04 2.99 3.25 2j3iA1 LYS 6 HE3 0.09 -0.03 -0.15 -0.04 2.99 2.86 2j3iA1 GLN 7 H 0.08 0.65 0.45 -0.55 8.47 9.11 2j3iA1 GLN 7 HA 0.11 0.20 0.84 -0.75 4.36 4.76 2j3iA1 GLN 7 HB2 0.10 0.06 0.02 -0.04 2.15 2.29 2j3iA1 GLN 7 HB3 0.08 -0.03 -0.04 -0.04 2.02 1.98 2j3iA1 GLN 7 HG2 0.07 0.20 0.10 -0.04 2.40 2.73 2j3iA1 GLN 7 HG3 0.09 -0.06 -0.00 -0.04 2.39 2.37 2j3iA1 GLN 7 HE21 0.04 0.01 -0.07 -0.04 6.97 6.91 2j3iA1 GLN 7 HE22 0.05 -0.02 -0.12 -0.04 7.69 7.56 2j3iA1 VAL 8 H 0.24 0.50 0.22 -0.55 8.24 8.66 2j3iA1 VAL 8 HA 0.31 0.11 0.76 -0.75 4.13 4.55 2j3iA1 VAL 8 HB 0.72 -0.02 0.19 -0.04 2.12 2.96 2j3iA1 VAL 8 HG13 0.26 0.01 -0.07 -0.04 0.97 1.12 2j3iA1 VAL 8 HG23 0.23 -0.01 -0.07 -0.04 0.95 1.06 2j3iA1 ILE 9 H 0.07 0.77 0.33 -0.55 8.25 8.88 2j3iA1 ILE 9 HA 0.03 0.07 1.00 -0.75 4.18 4.53 2j3iA1 ILE 9 HB 0.00 0.00 -0.39 -0.04 1.89 1.46 2j3iA1 ILE 9 HG12 0.04 0.18 -0.12 -0.04 1.49 1.55 2j3iA1 ILE 9 HG13 0.00 -0.17 -0.29 -0.04 1.21 0.71 2j3iA1 ILE 9 HG23 0.06 0.03 -0.31 -0.04 0.93 0.66 2j3iA1 ILE 9 HD13 0.01 0.00 -0.16 -0.04 0.88 0.69 2j3iA1 LEU 10 H -0.03 0.43 -0.03 -0.55 8.37 8.19 2j3iA1 LEU 10 HA -0.05 0.29 1.05 -0.75 4.35 4.89 2j3iA1 LEU 10 HB2 -0.03 -0.02 0.02 -0.04 1.64 1.57 2j3iA1 LEU 10 HB3 -0.07 0.08 0.02 -0.04 1.64 1.62 2j3iA1 LEU 10 HG -0.18 -0.16 -0.20 -0.04 1.64 1.07 2j3iA1 LEU 10 HD13 -0.20 0.05 0.04 -0.04 0.93 0.78 2j3iA1 LEU 10 HD23 -0.15 -0.01 -0.27 -0.04 0.89 0.42 2j3iA1 LYS 11 H -0.13 0.41 -0.02 -0.55 8.42 8.13 2j3iA1 LYS 11 HA -0.07 0.02 0.33 -0.75 4.32 3.84 2j3iA1 LYS 11 HB2 -0.13 -0.00 0.19 -0.04 1.87 1.88 2j3iA1 LYS 11 HB3 -0.08 -0.00 -0.00 -0.04 1.79 1.67 2j3iA1 LYS 11 HG2 -0.09 -0.08 -0.37 -0.04 1.46 0.87 2j3iA1 LYS 11 HG3 -0.09 0.30 0.07 -0.04 1.46 1.70 2j3iA1 LYS 11 HD2 -0.04 -0.06 -0.10 -0.04 1.69 1.45 2j3iA1 LYS 11 HD3 -0.04 0.02 -0.13 -0.04 1.68 1.48 2j3iA1 LYS 11 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.89 2j3iA1 LYS 11 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.87 2j3iA1 ASP 12 H -0.16 0.28 0.08 -0.55 8.40 8.06 2j3iA1 ASP 12 HA -0.32 0.08 0.45 -0.75 4.63 4.08 2j3iA1 ASP 12 HB2 -0.09 0.07 -0.38 -0.04 2.71 2.27 2j3iA1 ASP 12 HB3 -0.06 0.03 -0.20 -0.04 2.70 2.43 2j3iA1 TYR 13 H -0.41 0.12 0.08 -0.55 8.29 7.53 2j3iA1 TYR 13 HA -0.05 0.18 0.38 -0.75 4.56 4.32 2j3iA1 TYR 13 HB2 -0.03 -0.07 0.09 -0.04 3.06 3.01 2j3iA1 TYR 13 HB3 -0.04 -0.02 -0.06 -0.04 2.98 2.82 2j3iA1 TYR 13 HD2 -0.03 0.04 -0.24 -0.04 7.15 6.89 2j3iA1 TYR 13 HE2 -0.02 0.08 -0.04 -0.04 6.85 6.83 2j3iA1 VAL 14 H 0.03 0.37 0.26 -0.55 8.24 8.35 2j3iA1 VAL 14 HA -0.03 -0.02 0.64 -0.75 4.13 3.96 2j3iA1 VAL 14 HB -0.02 0.15 0.13 -0.04 2.12 2.34 2j3iA1 VAL 14 HG13 -0.04 0.03 -0.47 -0.04 0.97 0.45 2j3iA1 VAL 14 HG23 -0.14 -0.03 0.12 -0.04 0.95 0.86 2j3iA1 SER 15 H -0.01 0.17 0.22 -0.55 8.46 8.30 2j3iA1 SER 15 HA -0.04 0.12 0.79 -0.75 4.49 4.61 2j3iA1 SER 15 HB2 -0.01 -0.04 0.15 -0.04 3.95 4.01 2j3iA1 SER 15 HB3 -0.02 -0.03 0.09 -0.04 3.93 3.92 2j3iA1 GLY 16 H -0.08 0.15 0.02 -0.55 8.43 7.97 2j3iA1 GLY 16 HA2 -0.19 0.09 0.33 -0.51 4.01 3.73 2j3iA1 GLY 16 HA3 -0.10 -0.05 0.54 -0.51 4.01 3.89 2j3iA1 PHE 17 H 0.08 0.08 0.23 -0.55 8.34 8.18 2j3iA1 PHE 17 HA -0.09 0.17 0.82 -0.75 4.62 4.77 2j3iA1 PHE 17 HB2 0.07 -0.06 0.08 -0.04 3.15 3.20 2j3iA1 PHE 17 HB3 0.12 0.09 0.01 -0.04 3.06 3.24 2j3iA1 PHE 17 HD2 -0.00 -0.00 0.04 -0.04 7.28 7.27 2j3iA1 PHE 17 HE2 0.04 0.01 -0.01 -0.04 7.38 7.38 2j3iA1 PHE 17 HZ 0.12 -0.03 -0.02 -0.04 7.32 7.35 2j3iA1 PRO 18 HA 0.02 0.11 0.78 -0.51 4.44 4.83 2j3iA1 PRO 18 HB2 0.27 -0.01 -0.03 -0.04 2.28 2.48 2j3iA1 PRO 18 HB3 0.04 0.10 0.04 -0.04 2.02 2.16 2j3iA1 PRO 18 HG2 0.28 -0.06 0.10 -0.04 2.03 2.31 2j3iA1 PRO 18 HG3 -0.07 0.02 0.00 -0.04 2.03 1.94 2j3iA1 PRO 18 HD2 0.09 0.05 0.23 -0.04 3.68 4.01 2j3iA1 PRO 18 HD3 -0.19 0.23 0.04 -0.04 3.65 3.69 2j3iA1 THR 19 H -0.01 0.23 0.17 -0.55 8.28 8.12 2j3iA1 THR 19 HA 0.18 0.21 0.73 -0.75 4.39 4.75 2j3iA1 THR 19 HB 0.07 -0.08 0.12 -0.04 4.32 4.39 2j3iA1 THR 19 HG23 0.10 0.04 -0.20 -0.04 1.22 1.12 2j3iA1 GLU 20 H 0.15 0.19 0.10 -0.55 8.60 8.50 2j3iA1 GLU 20 HA 0.44 0.07 0.27 -0.75 4.29 4.32 2j3iA1 GLU 20 HB2 0.10 0.00 0.08 -0.04 2.09 2.24 2j3iA1 GLU 20 HB3 0.12 0.08 0.04 -0.04 1.99 2.19 2j3iA1 GLU 20 HG2 0.11 0.02 -0.04 -0.04 2.34 2.39 2j3iA1 GLU 20 HG3 0.16 -0.04 -0.33 -0.04 2.34 2.09 2j3iA1 SER 21 H 0.05 0.00 -0.28 -0.55 8.46 7.69 2j3iA1 SER 21 HA 0.00 0.18 0.57 -0.75 4.49 4.49 2j3iA1 SER 21 HB2 -0.01 0.06 0.04 -0.04 3.95 4.00 2j3iA1 SER 21 HB3 0.01 -0.01 0.08 -0.04 3.93 3.98 2j3iA1 ASP 22 H -0.17 0.40 -0.15 -0.55 8.40 7.93 2j3iA1 ASP 22 HA -0.21 0.09 0.65 -0.75 4.63 4.42 2j3iA1 ASP 22 HB2 -0.53 0.05 0.21 -0.04 2.71 2.40 2j3iA1 ASP 22 HB3 -0.50 0.01 0.26 -0.04 2.70 2.43 2j3iA1 PHE 23 H -0.06 0.34 -0.70 -0.55 8.34 7.37 2j3iA1 PHE 23 HA -0.10 0.24 0.93 -0.75 4.62 4.93 2j3iA1 PHE 23 HB2 -0.14 0.01 0.10 -0.04 3.15 3.07 2j3iA1 PHE 23 HB3 -0.12 0.03 0.06 -0.04 3.06 2.98 2j3iA1 PHE 23 HD2 -0.05 0.07 -0.02 -0.04 7.28 7.25 2j3iA1 PHE 23 HE2 -0.02 -0.05 -0.19 -0.04 7.38 7.07 2j3iA1 PHE 23 HZ 0.05 -0.04 -0.10 -0.04 7.32 7.19 2j3iA1 ASP 24 H -0.01 0.31 0.13 -0.55 8.40 8.28 2j3iA1 ASP 24 HA -0.20 0.16 0.92 -0.75 4.63 4.76 2j3iA1 ASP 24 HB2 -0.04 0.03 -0.17 -0.04 2.71 2.49 2j3iA1 ASP 24 HB3 -0.02 -0.04 -0.09 -0.04 2.70 2.51 2j3iA1 PHE 25 H 0.05 0.14 0.22 -0.55 8.34 8.19 2j3iA1 PHE 25 HA 0.06 0.26 1.04 -0.75 4.62 5.23 2j3iA1 PHE 25 HB2 0.03 -0.02 0.15 -0.04 3.15 3.27 2j3iA1 PHE 25 HB3 0.02 -0.01 0.03 -0.04 3.06 3.07 2j3iA1 PHE 25 HD2 0.04 0.03 -0.02 -0.04 7.28 7.29 2j3iA1 PHE 25 HE2 0.03 0.12 0.03 -0.04 7.38 7.51 2j3iA1 PHE 25 HZ 0.01 0.25 0.24 -0.04 7.32 7.78 2j3iA1 THR 26 H 0.20 0.62 0.42 -0.55 8.28 8.97 2j3iA1 THR 26 HA 0.10 0.10 0.60 -0.75 4.39 4.43 2j3iA1 THR 26 HB 0.06 0.00 -0.08 -0.04 4.32 4.27 2j3iA1 THR 26 HG23 0.06 0.03 0.01 -0.04 1.22 1.27 2j3iA1 THR 27 H 0.05 0.22 0.15 -0.55 8.28 8.16 2j3iA1 THR 27 HA 0.04 0.24 1.10 -0.75 4.39 5.02 2j3iA1 THR 27 HB 0.03 -0.01 0.15 -0.04 4.32 4.44 2j3iA1 THR 27 HG23 0.02 -0.01 -0.13 -0.04 1.22 1.06 2j3iA1 THR 28 H 0.05 0.72 0.36 -0.55 8.28 8.85 2j3iA1 THR 28 HA 0.04 0.15 0.78 -0.75 4.39 4.61 2j3iA1 THR 28 HB 0.04 -0.00 0.10 -0.04 4.32 4.42 2j3iA1 THR 28 HG23 0.04 0.00 -0.03 -0.04 1.22 1.20 2j3iA1 THR 29 H 0.04 0.26 0.15 -0.55 8.28 8.18 2j3iA1 THR 29 HA 0.06 -0.09 0.94 -0.75 4.39 4.54 2j3iA1 THR 29 HB 0.03 0.00 0.18 -0.04 4.32 4.49 2j3iA1 THR 29 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.10 2j3iA1 VAL 30 H 0.07 0.17 -0.21 -0.55 8.24 7.72 2j3iA1 VAL 30 HA 0.01 0.08 0.85 -0.75 4.13 4.31 2j3iA1 VAL 30 HB 0.05 -0.04 -0.15 -0.04 2.12 1.94 2j3iA1 VAL 30 HG13 -0.03 0.01 -0.30 -0.04 0.97 0.61 2j3iA1 VAL 30 HG23 0.10 -0.00 -0.24 -0.04 0.95 0.77 2j3iA1 GLU 31 H -0.02 0.14 0.09 -0.55 8.60 8.27 2j3iA1 GLU 31 HA -0.04 0.12 0.53 -0.75 4.29 4.14 2j3iA1 GLU 31 HB2 -0.02 -0.05 0.19 -0.04 2.09 2.17 2j3iA1 GLU 31 HB3 -0.02 0.03 0.03 -0.04 1.99 1.99 2j3iA1 GLU 31 HG2 -0.01 0.06 -0.02 -0.04 2.34 2.33 2j3iA1 GLU 31 HG3 -0.01 -0.01 -0.02 -0.04 2.34 2.27 2j3iA1 LEU 32 H -0.09 0.50 0.25 -0.55 8.37 8.48 2j3iA1 LEU 32 HA -0.10 0.12 0.64 -0.75 4.35 4.25 2j3iA1 LEU 32 HB2 -0.11 0.18 0.30 -0.04 1.64 1.97 2j3iA1 LEU 32 HB3 -0.12 -0.05 0.09 -0.04 1.64 1.51 2j3iA1 LEU 32 HG -0.25 0.01 -0.14 -0.04 1.64 1.23 2j3iA1 LEU 32 HD13 -0.34 -0.01 -0.03 -0.04 0.93 0.50 2j3iA1 LEU 32 HD23 -0.49 -0.04 -0.37 -0.04 0.89 -0.05 2j3iA1 ARG 33 H -0.04 0.56 0.03 -0.55 8.46 8.45 2j3iA1 ARG 33 HA -0.02 0.22 0.83 -0.75 4.34 4.61 2j3iA1 ARG 33 HB2 -0.01 -0.07 0.12 -0.04 1.90 1.90 2j3iA1 ARG 33 HB3 -0.02 -0.01 -0.09 -0.04 1.80 1.64 2j3iA1 ARG 33 HG2 -0.01 0.07 0.01 -0.04 1.67 1.70 2j3iA1 ARG 33 HG3 -0.01 -0.06 -0.20 -0.04 1.67 1.36 2j3iA1 ARG 33 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 2j3iA1 ARG 33 HD3 -0.00 -0.04 -0.02 -0.04 3.22 3.12 2j3iA1 VAL 34 H -0.01 0.07 0.08 -0.55 8.24 7.83 2j3iA1 VAL 34 HA -0.00 -0.00 0.10 -0.75 4.13 3.47 2j3iA1 VAL 34 HB -0.00 -0.12 0.12 -0.04 2.12 2.08 2j3iA1 VAL 34 HG13 0.01 0.14 -0.05 -0.04 0.97 1.03 2j3iA1 VAL 34 HG23 0.00 -0.00 0.08 -0.04 0.95 0.98 2j3iA1 PRO 35 HA -0.00 -0.06 0.06 -0.51 4.44 3.92 2j3iA1 PRO 35 HB2 -0.00 -0.17 0.04 -0.04 2.28 2.11 2j3iA1 PRO 35 HB3 -0.01 0.14 -0.29 -0.04 2.02 1.82 2j3iA1 PRO 35 HG2 0.00 0.07 -0.25 -0.04 2.03 1.81 2j3iA1 PRO 35 HG3 -0.00 0.01 -0.17 -0.04 2.03 1.82 2j3iA1 PRO 35 HD2 0.00 -0.00 -0.15 -0.04 3.68 3.49 2j3iA1 PRO 35 HD3 -0.00 0.14 -0.61 -0.04 3.65 3.13 2j3iA1 GLU 36 H 0.00 0.10 0.03 -0.55 8.60 8.18 2j3iA1 GLU 36 HA 0.01 0.10 0.61 -0.75 4.29 4.26 2j3iA1 GLU 36 HB2 0.01 -0.02 0.14 -0.04 2.09 2.18 2j3iA1 GLU 36 HB3 0.01 0.03 -0.03 -0.04 1.99 1.96 2j3iA1 GLU 36 HG2 0.00 -0.06 -0.01 -0.04 2.34 2.23 2j3iA1 GLU 36 HG3 0.00 0.00 0.02 -0.04 2.34 2.33 2j3iA1 GLY 37 H 0.01 0.38 0.24 -0.55 8.43 8.52 2j3iA1 GLY 37 HA2 0.01 0.01 0.25 -0.51 4.01 3.78 2j3iA1 GLY 37 HA3 0.02 0.04 0.43 -0.51 4.01 3.99 2j3iA1 THR 38 H 0.02 0.05 0.03 -0.55 8.28 7.84 2j3iA1 THR 38 HA 0.02 0.26 0.90 -0.75 4.39 4.81 2j3iA1 THR 38 HB 0.02 0.03 -0.02 -0.04 4.32 4.31 2j3iA1 THR 38 HG23 0.03 -0.08 0.11 -0.04 1.22 1.24 2j3iA1 ASN 39 H 0.06 0.10 0.10 -0.55 8.53 8.24 2j3iA1 ASN 39 HA 0.10 0.40 0.76 -0.75 4.76 5.26 2j3iA1 ASN 39 HB2 0.12 -0.05 0.17 -0.04 2.88 3.08 2j3iA1 ASN 39 HB3 0.44 0.03 0.25 -0.04 2.79 3.46 2j3iA1 ASN 39 HD21 -0.01 0.01 0.00 -0.04 7.03 6.98 2j3iA1 ASN 39 HD22 0.03 -0.12 -0.08 -0.04 7.74 7.52 2j3iA1 SER 40 H 0.06 0.30 -0.93 -0.55 8.46 7.34 2j3iA1 SER 40 HA 0.00 0.02 0.31 -0.75 4.49 4.06 2j3iA1 SER 40 HB2 0.02 0.13 -0.31 -0.04 3.95 3.75 2j3iA1 SER 40 HB3 0.00 0.10 -0.26 -0.04 3.93 3.73 2j3iA1 VAL 41 H -0.06 0.57 0.30 -0.55 8.24 8.50 2j3iA1 VAL 41 HA 0.00 0.22 0.71 -0.75 4.13 4.31 2j3iA1 VAL 41 HB -0.08 0.09 0.03 -0.04 2.12 2.11 2j3iA1 VAL 41 HG13 0.00 -0.05 -0.03 -0.04 0.97 0.86 2j3iA1 VAL 41 HG23 -0.27 -0.02 -0.05 -0.04 0.95 0.57 2j3iA1 LEU 42 H -0.02 0.93 0.29 -0.55 8.37 9.03 2j3iA1 LEU 42 HA -0.01 0.14 0.95 -0.75 4.35 4.67 2j3iA1 LEU 42 HB2 -0.01 0.20 0.02 -0.04 1.64 1.80 2j3iA1 LEU 42 HB3 -0.02 -0.28 0.06 -0.04 1.64 1.36 2j3iA1 LEU 42 HG 0.00 -0.03 -0.05 -0.04 1.64 1.52 2j3iA1 LEU 42 HD13 -0.04 -0.00 -0.05 -0.04 0.93 0.80 2j3iA1 LEU 42 HD23 -0.01 -0.02 -0.11 -0.04 0.89 0.70 2j3iA1 VAL 43 H 0.03 0.70 0.30 -0.55 8.24 8.71 2j3iA1 VAL 43 HA 0.02 0.14 0.99 -0.75 4.13 4.53 2j3iA1 VAL 43 HB 0.03 -0.06 -0.22 -0.04 2.12 1.83 2j3iA1 VAL 43 HG13 -0.07 0.01 -0.56 -0.04 0.97 0.31 2j3iA1 VAL 43 HG23 -0.00 -0.04 -0.21 -0.04 0.95 0.65 2j3iA1 LYS 44 H 0.07 0.73 0.26 -0.55 8.42 8.93 2j3iA1 LYS 44 HA 0.23 0.31 0.95 -0.75 4.32 5.05 2j3iA1 LYS 44 HB2 0.22 -0.00 0.05 -0.04 1.87 2.10 2j3iA1 LYS 44 HB3 0.10 0.02 0.19 -0.04 1.79 2.05 2j3iA1 LYS 44 HG2 0.09 -0.03 -0.03 -0.04 1.46 1.44 2j3iA1 LYS 44 HG3 0.05 -0.03 -0.21 -0.04 1.46 1.23 2j3iA1 LYS 44 HD2 -0.03 0.11 -0.06 -0.04 1.69 1.67 2j3iA1 LYS 44 HD3 0.35 0.00 0.00 -0.04 1.68 1.99 2j3iA1 LYS 44 HE2 0.05 -0.02 0.01 -0.04 2.99 2.98 2j3iA1 LYS 44 HE3 0.13 0.02 -0.01 -0.04 2.99 3.08 2j3iA1 ASN 45 H 0.02 0.50 -0.02 -0.55 8.53 8.49 2j3iA1 ASN 45 HA 0.06 -0.04 0.48 -0.75 4.76 4.50 2j3iA1 ASN 45 HB2 -0.04 0.14 0.16 -0.04 2.88 3.10 2j3iA1 ASN 45 HB3 0.02 0.04 -0.04 -0.04 2.79 2.77 2j3iA1 ASN 45 HD21 0.07 -0.09 -0.24 -0.04 7.03 6.73 2j3iA1 ASN 45 HD22 0.07 0.02 -0.26 -0.04 7.74 7.53 2j3iA1 LEU 46 H 0.10 0.26 0.51 -0.55 8.37 8.69 2j3iA1 LEU 46 HA -0.03 0.09 0.77 -0.75 4.35 4.42 2j3iA1 LEU 46 HB2 0.49 -0.00 0.14 -0.04 1.64 2.23 2j3iA1 LEU 46 HB3 0.19 0.06 0.04 -0.04 1.64 1.89 2j3iA1 LEU 46 HG 0.15 -0.06 -0.00 -0.04 1.64 1.69 2j3iA1 LEU 46 HD13 0.21 -0.01 -0.08 -0.04 0.93 1.01 2j3iA1 LEU 46 HD23 0.07 0.03 -0.05 -0.04 0.89 0.90 2j3iA1 TYR 47 H 0.28 0.56 0.38 -0.55 8.29 8.96 2j3iA1 TYR 47 HA -0.04 0.13 0.90 -0.75 4.56 4.81 2j3iA1 TYR 47 HB2 0.04 -0.04 0.13 -0.04 3.06 3.14 2j3iA1 TYR 47 HB3 0.02 -0.04 0.13 -0.04 2.98 3.04 2j3iA1 TYR 47 HD2 0.02 -0.08 -0.12 -0.04 7.15 6.94 2j3iA1 TYR 47 HE2 0.01 -0.00 -0.10 -0.04 6.85 6.72 2j3iA1 LEU 48 H 0.07 0.22 0.28 -0.55 8.37 8.38 2j3iA1 LEU 48 HA 0.11 0.22 0.85 -0.75 4.35 4.79 2j3iA1 LEU 48 HB2 -0.23 0.11 0.03 -0.04 1.64 1.51 2j3iA1 LEU 48 HB3 -0.20 -0.01 -0.11 -0.04 1.64 1.29 2j3iA1 LEU 48 HG -0.16 0.08 -0.05 -0.04 1.64 1.47 2j3iA1 LEU 48 HD13 -0.05 0.05 -0.17 -0.04 0.93 0.71 2j3iA1 LEU 48 HD23 -1.01 -0.03 -0.12 -0.04 0.89 -0.31 2j3iA1 SER 49 H 0.24 0.58 0.24 -0.55 8.46 8.98 2j3iA1 SER 49 HA 0.10 0.19 1.17 -0.75 4.49 5.20 2j3iA1 SER 49 HB2 0.10 -0.03 -0.07 -0.04 3.95 3.90 2j3iA1 SER 49 HB3 0.22 -0.05 0.06 -0.04 3.93 4.12 2j3iA1 CYS 50 H 0.08 1.03 0.24 -0.55 8.50 9.30 2j3iA1 CYS 50 HA 0.18 0.07 0.99 -0.75 4.58 5.08 2j3iA1 CYS 50 HB2 0.04 -0.01 0.18 -0.04 2.97 3.14 2j3iA1 CYS 50 HB3 0.04 -0.00 0.02 -0.04 2.97 2.98 2j3iA1 ASP 51 H 0.09 0.36 0.16 -0.55 8.40 8.46 2j3iA1 ASP 51 HA 0.05 0.11 0.64 -0.75 4.63 4.68 2j3iA1 ASP 51 HB2 -0.32 0.03 0.21 -0.04 2.71 2.59 2j3iA1 ASP 51 HB3 -0.03 -0.08 0.10 -0.04 2.70 2.65 2j3iA1 PRO 52 HA 0.19 0.18 0.79 -0.51 4.44 5.10 2j3iA1 PRO 52 HB2 0.25 0.01 0.07 -0.04 2.28 2.57 2j3iA1 PRO 52 HB3 0.19 0.06 0.15 -0.04 2.02 2.38 2j3iA1 PRO 52 HG2 -0.01 -0.00 0.10 -0.04 2.03 2.08 2j3iA1 PRO 52 HG3 -0.19 0.10 0.01 -0.04 2.03 1.90 2j3iA1 PRO 52 HD2 0.08 0.06 0.26 -0.04 3.68 4.04 2j3iA1 PRO 52 HD3 -0.00 0.31 0.29 -0.04 3.65 4.21 2j3iA1 TYR 53 H 0.11 0.11 -0.15 -0.55 8.29 7.81 2j3iA1 TYR 53 HA -0.14 0.10 0.53 -0.75 4.56 4.30 2j3iA1 TYR 53 HB2 -0.04 0.08 0.10 -0.04 3.06 3.16 2j3iA1 TYR 53 HB3 0.04 -0.03 0.11 -0.04 2.98 3.06 2j3iA1 TYR 53 HD2 0.08 -0.01 -0.15 -0.04 7.15 7.03 2j3iA1 TYR 53 HE2 0.29 0.03 -0.01 -0.04 6.85 7.12 2j3iA1 MET 54 H -0.27 0.16 -0.47 -0.55 8.47 7.34 2j3iA1 MET 54 HA -0.07 0.09 0.33 -0.75 4.52 4.11 2j3iA1 MET 54 HB2 0.02 0.15 0.14 -0.04 2.15 2.42 2j3iA1 MET 54 HB3 0.06 0.04 0.02 -0.04 2.03 2.11 2j3iA1 MET 54 HG2 -0.23 0.09 0.09 -0.04 2.63 2.54 2j3iA1 MET 54 HG3 -0.89 -0.21 0.08 -0.04 2.56 1.50 2j3iA1 MET 54 HE3 -0.34 0.04 -0.02 -0.04 2.10 1.74 2j3iA1 ARG 55 H 0.14 0.21 -0.31 -0.55 8.46 7.94 2j3iA1 ARG 55 HA -0.01 0.09 0.35 -0.75 4.34 4.02 2j3iA1 ARG 55 HB2 -0.38 -0.04 0.06 -0.04 1.90 1.50 2j3iA1 ARG 55 HB3 -0.03 -0.02 0.09 -0.04 1.80 1.80 2j3iA1 ARG 55 HG2 -0.27 -0.07 -0.20 -0.04 1.67 1.10 2j3iA1 ARG 55 HG3 -0.11 0.13 -0.37 -0.04 1.67 1.28 2j3iA1 ARG 55 HD2 -0.11 -0.04 -0.05 -0.04 3.22 2.98 2j3iA1 ARG 55 HD3 -0.32 -0.09 -0.07 -0.04 3.22 2.70 2j3iA1 ILE 56 H -0.12 0.09 -0.06 -0.55 8.25 7.60 2j3iA1 ILE 56 HA -0.11 0.09 0.51 -0.75 4.18 3.93 2j3iA1 ILE 56 HB -0.13 0.13 0.15 -0.04 1.89 2.00 2j3iA1 ILE 56 HG12 -0.38 0.02 0.11 -0.04 1.49 1.19 2j3iA1 ILE 56 HG13 -0.36 -0.11 0.16 -0.04 1.21 0.86 2j3iA1 ILE 56 HG23 -0.13 0.01 0.03 -0.04 0.93 0.80 2j3iA1 ILE 56 HD13 -0.81 -0.03 0.12 -0.04 0.88 0.12 2j3iA1 ARG 57 H -0.07 0.33 -0.18 -0.55 8.46 7.99 2j3iA1 ARG 57 HA -0.22 0.19 0.56 -0.75 4.34 4.12 2j3iA1 ARG 57 HB2 -0.20 -0.02 0.14 -0.04 1.90 1.79 2j3iA1 ARG 57 HB3 -1.00 -0.10 0.14 -0.04 1.80 0.80 2j3iA1 ARG 57 HG2 0.00 0.02 0.01 -0.04 1.67 1.65 2j3iA1 ARG 57 HG3 0.47 -0.16 -0.12 -0.04 1.67 1.82 2j3iA1 ARG 57 HD2 -0.19 0.18 -0.02 -0.04 3.22 3.15 2j3iA1 ARG 57 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 2j3iA1 MET 58 H -0.07 0.28 -0.57 -0.55 8.47 7.55 2j3iA1 MET 58 HA 0.04 0.21 1.03 -0.75 4.52 5.05 2j3iA1 MET 58 HB2 0.11 -0.12 0.19 -0.04 2.15 2.29 2j3iA1 MET 58 HB3 0.33 -0.04 -0.01 -0.04 2.03 2.27 2j3iA1 MET 58 HG2 0.03 0.22 0.21 -0.04 2.63 3.05 2j3iA1 MET 58 HG3 0.03 -0.11 0.04 -0.04 2.56 2.48 2j3iA1 MET 58 HE3 0.14 -0.01 -0.04 -0.04 2.10 2.14 2j3iA1 GLY 59 H -0.03 0.35 -0.08 -0.55 8.43 8.12 2j3iA1 GLY 59 HA2 0.05 0.14 0.89 -0.51 4.01 4.59 2j3iA1 GLY 59 HA3 -0.05 0.02 0.39 -0.51 4.01 3.85 2j3iA1 LYS 60 H -0.27 0.09 0.04 -0.55 8.42 7.72 2j3iA1 LYS 60 HA -0.68 0.38 0.98 -0.75 4.32 4.25 2j3iA1 LYS 60 HB2 -0.53 0.01 0.08 -0.04 1.87 1.39 2j3iA1 LYS 60 HB3 -1.62 0.01 0.00 -0.04 1.79 0.14 2j3iA1 LYS 60 HG2 -0.30 0.01 0.04 -0.04 1.46 1.16 2j3iA1 LYS 60 HG3 -0.24 -0.00 0.08 -0.04 1.46 1.26 2j3iA1 LYS 60 HD2 -0.12 -0.01 0.03 -0.04 1.69 1.54 2j3iA1 LYS 60 HD3 -0.18 0.00 0.03 -0.04 1.68 1.50 2j3iA1 LYS 60 HE2 -0.20 0.02 0.02 -0.04 2.99 2.80 2j3iA1 LYS 60 HE3 -0.08 -0.00 0.01 -0.04 2.99 2.88 2j3iA1 GLN 70 HA -0.01 -0.08 0.20 -0.75 4.36 3.71 2j3iA1 GLN 70 HB2 -0.02 -0.04 0.07 -0.04 2.15 2.12 2j3iA1 GLN 70 HB3 -0.04 -0.01 0.14 -0.04 2.02 2.07 2j3iA1 GLN 70 HG2 -0.04 0.05 -0.15 -0.04 2.40 2.22 2j3iA1 GLN 70 HG3 -0.02 -0.03 -0.02 -0.04 2.39 2.28 2j3iA1 GLN 70 HE21 -0.12 -0.06 -0.02 -0.04 6.97 6.73 2j3iA1 GLN 70 HE22 -0.04 -0.00 -0.04 -0.04 7.69 7.57 2j3iA1 ALA 71 H -0.01 0.19 0.09 -0.55 8.40 8.12 2j3iA1 ALA 71 HA -0.19 0.13 0.87 -0.75 4.34 4.40 2j3iA1 ALA 71 HB3 0.00 0.03 0.02 -0.04 1.41 1.42 2j3iA1 TYR 72 H -0.44 0.43 0.26 -0.55 8.29 7.99 2j3iA1 TYR 72 HA 0.02 -0.06 0.30 -0.75 4.56 4.06 2j3iA1 TYR 72 HB2 -0.04 0.04 -0.10 -0.04 3.06 2.92 2j3iA1 TYR 72 HB3 -0.02 0.00 0.08 -0.04 2.98 3.00 2j3iA1 TYR 72 HD2 -0.02 -0.02 0.02 -0.04 7.15 7.09 2j3iA1 TYR 72 HE2 -0.01 0.02 -0.01 -0.04 6.85 6.80 2j3iA1 THR 73 H 0.11 0.03 0.19 -0.55 8.28 8.06 2j3iA1 THR 73 HA 0.03 0.17 0.71 -0.75 4.39 4.54 2j3iA1 THR 73 HB 0.02 0.08 0.05 -0.04 4.32 4.43 2j3iA1 THR 73 HG23 0.05 0.01 0.06 -0.04 1.22 1.30 2j3iA1 PRO 74 HA -0.15 0.14 0.52 -0.51 4.44 4.44 2j3iA1 PRO 74 HB2 -0.14 -0.05 0.12 -0.04 2.28 2.18 2j3iA1 PRO 74 HB3 -0.21 0.22 0.14 -0.04 2.02 2.13 2j3iA1 PRO 74 HG2 -0.71 -0.03 0.12 -0.04 2.03 1.37 2j3iA1 PRO 74 HG3 -0.78 -0.04 0.05 -0.04 2.03 1.22 2j3iA1 PRO 74 HD2 -0.11 0.03 0.26 -0.04 3.68 3.82 2j3iA1 PRO 74 HD3 -0.30 0.45 0.26 -0.04 3.65 4.02 2j3iA1 GLY 75 H -0.07 0.94 0.31 -0.55 8.43 9.05 2j3iA1 GLY 75 HA2 -0.03 -0.06 0.32 -0.51 4.01 3.73 2j3iA1 GLY 75 HA3 -0.02 0.06 0.54 -0.51 4.01 4.08 2j3iA1 GLN 76 H -0.02 0.49 -0.48 -0.55 8.47 7.91 2j3iA1 GLN 76 HA 0.01 0.12 0.80 -0.75 4.36 4.53 2j3iA1 GLN 76 HB2 0.01 0.07 0.04 -0.04 2.15 2.23 2j3iA1 GLN 76 HB3 0.01 -0.05 0.06 -0.04 2.02 2.00 2j3iA1 GLN 76 HG2 0.00 0.15 -0.16 -0.04 2.40 2.36 2j3iA1 GLN 76 HG3 0.02 -0.09 -0.01 -0.04 2.39 2.27 2j3iA1 GLN 76 HE21 0.01 -0.05 -0.12 -0.04 6.97 6.77 2j3iA1 GLN 76 HE22 -0.00 0.23 -0.09 -0.04 7.69 7.79 2j3iA1 PRO 77 HA -0.01 0.05 0.57 -0.51 4.44 4.55 2j3iA1 PRO 77 HB2 0.07 -0.17 -0.07 -0.04 2.28 2.07 2j3iA1 PRO 77 HB3 0.10 0.09 0.01 -0.04 2.02 2.18 2j3iA1 PRO 77 HG2 0.03 -0.03 0.02 -0.04 2.03 2.00 2j3iA1 PRO 77 HG3 0.06 0.02 -0.01 -0.04 2.03 2.05 2j3iA1 PRO 77 HD2 0.02 0.08 0.22 -0.04 3.68 3.97 2j3iA1 PRO 77 HD3 0.04 0.14 0.06 -0.04 3.65 3.85 2j3iA1 ILE 78 H -0.22 0.26 0.24 -0.55 8.25 7.98 2j3iA1 ILE 78 HA -0.91 0.07 0.62 -0.75 4.18 3.20 2j3iA1 ILE 78 HB -1.30 0.05 0.08 -0.04 1.89 0.68 2j3iA1 ILE 78 HG12 -0.96 0.03 0.03 -0.04 1.49 0.55 2j3iA1 ILE 78 HG13 -1.95 -0.02 -0.07 -0.04 1.21 -0.87 2j3iA1 ILE 78 HG23 -0.21 0.01 -0.08 -0.04 0.93 0.61 2j3iA1 ILE 78 HD13 -1.12 -0.01 -0.06 -0.04 0.88 -0.34 2j3iA1 GLN 79 H -0.65 0.14 0.22 -0.55 8.47 7.63 2j3iA1 GLN 79 HA -0.04 0.12 0.69 -0.75 4.36 4.38 2j3iA1 GLN 79 HB2 0.14 -0.03 0.04 -0.04 2.15 2.26 2j3iA1 GLN 79 HB3 0.08 -0.04 -0.10 -0.04 2.02 1.91 2j3iA1 GLN 79 HG2 -0.01 0.03 -0.12 -0.04 2.40 2.26 2j3iA1 GLN 79 HG3 0.05 0.05 0.01 -0.04 2.39 2.46 2j3iA1 GLN 79 HE21 0.06 -0.01 -0.08 -0.04 6.97 6.90 2j3iA1 GLN 79 HE22 0.05 0.05 -0.06 -0.04 7.69 7.68 2j3iA1 GLY 80 H 0.15 0.77 0.30 -0.55 8.43 9.10 2j3iA1 GLY 80 HA2 0.24 -0.02 0.46 -0.51 4.01 4.19 2j3iA1 GLY 80 HA3 0.20 0.09 0.31 -0.51 4.01 4.11 2j3iA1 TYR 81 H 0.51 0.05 0.17 -0.55 8.29 8.46 2j3iA1 TYR 81 HA 0.29 0.14 0.40 -0.75 4.56 4.64 2j3iA1 TYR 81 HB2 0.20 -0.03 0.11 -0.04 3.06 3.30 2j3iA1 TYR 81 HB3 0.15 0.03 -0.01 -0.04 2.98 3.11 2j3iA1 TYR 81 HD2 0.48 -0.01 0.05 -0.04 7.15 7.63 2j3iA1 TYR 81 HE2 0.39 0.08 0.04 -0.04 6.85 7.32 2j3iA1 GLY 82 H 0.41 0.34 0.35 -0.55 8.43 8.98 2j3iA1 GLY 82 HA2 0.21 -0.06 0.40 -0.51 4.01 4.05 2j3iA1 GLY 82 HA3 0.21 0.20 0.42 -0.51 4.01 4.34 2j3iA1 VAL 83 H 0.19 0.17 0.14 -0.55 8.24 8.19 2j3iA1 VAL 83 HA 0.25 0.23 1.21 -0.75 4.13 5.08 2j3iA1 VAL 83 HB 0.12 0.02 0.05 -0.04 2.12 2.27 2j3iA1 VAL 83 HG13 0.04 0.00 0.03 -0.04 0.97 1.00 2j3iA1 VAL 83 HG23 0.06 0.00 -0.07 -0.04 0.95 0.91 2j3iA1 SER 84 H 0.14 0.63 0.30 -0.55 8.46 9.00 2j3iA1 SER 84 HA 0.11 0.04 0.98 -0.75 4.49 4.87 2j3iA1 SER 84 HB2 0.05 -0.00 -0.19 -0.04 3.95 3.77 2j3iA1 SER 84 HB3 0.05 0.02 -0.19 -0.04 3.93 3.77 2j3iA1 ARG 85 H 0.06 0.52 0.27 -0.55 8.46 8.75 2j3iA1 ARG 85 HA 0.03 0.31 0.95 -0.75 4.34 4.88 2j3iA1 ARG 85 HB2 0.06 -0.04 -0.05 -0.04 1.90 1.82 2j3iA1 ARG 85 HB3 0.06 -0.03 0.13 -0.04 1.80 1.92 2j3iA1 ARG 85 HG2 0.04 0.03 -0.22 -0.04 1.67 1.47 2j3iA1 ARG 85 HG3 0.03 0.08 -0.15 -0.04 1.67 1.59 2j3iA1 ARG 85 HD2 0.05 -0.08 -0.05 -0.04 3.22 3.10 2j3iA1 ARG 85 HD3 0.04 0.01 -0.04 -0.04 3.22 3.19 2j3iA1 ILE 86 H 0.02 0.63 0.22 -0.55 8.25 8.57 2j3iA1 ILE 86 HA -0.03 0.08 0.38 -0.75 4.18 3.85 2j3iA1 ILE 86 HB 0.03 -0.23 0.15 -0.04 1.89 1.80 2j3iA1 ILE 86 HG12 0.02 0.34 0.10 -0.04 1.49 1.91 2j3iA1 ILE 86 HG13 0.10 0.02 -0.01 -0.04 1.21 1.27 2j3iA1 ILE 86 HG23 0.01 0.05 -0.42 -0.04 0.93 0.52 2j3iA1 ILE 86 HD13 -0.29 -0.02 -0.16 -0.04 0.88 0.37 2j3iA1 ILE 87 H -0.00 0.72 0.30 -0.55 8.25 8.72 2j3iA1 ILE 87 HA -0.00 0.10 0.65 -0.75 4.18 4.17 2j3iA1 ILE 87 HB -0.02 -0.06 -0.15 -0.04 1.89 1.62 2j3iA1 ILE 87 HG12 0.04 -0.05 -0.19 -0.04 1.49 1.25 2j3iA1 ILE 87 HG13 -0.00 -0.01 -0.31 -0.04 1.21 0.85 2j3iA1 ILE 87 HG23 -0.06 0.01 -0.09 -0.04 0.93 0.74 2j3iA1 ILE 87 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 2j3iA1 GLU 88 H -0.02 0.10 0.10 -0.55 8.60 8.25 2j3iA1 GLU 88 HA 0.00 0.16 0.85 -0.75 4.29 4.55 2j3iA1 GLU 88 HB2 -0.02 0.13 -0.17 -0.04 2.09 1.99 2j3iA1 GLU 88 HB3 -0.00 0.05 -0.22 -0.04 1.99 1.78 2j3iA1 GLU 88 HG2 -0.02 -0.05 -0.34 -0.04 2.34 1.89 2j3iA1 GLU 88 HG3 -0.02 -0.07 -0.40 -0.04 2.34 1.80 2j3iA1 SER 89 H 0.02 0.04 0.20 -0.55 8.46 8.18 2j3iA1 SER 89 HA 0.03 0.14 1.12 -0.75 4.49 5.03 2j3iA1 SER 89 HB2 0.07 -0.06 -0.13 -0.04 3.95 3.79 2j3iA1 SER 89 HB3 0.05 -0.06 0.11 -0.04 3.93 3.99 2j3iA1 GLY 90 H 0.09 -0.30 0.39 -0.55 8.43 8.07 2j3iA1 GLY 90 HA2 0.03 -0.03 0.37 -0.51 4.01 3.86 2j3iA1 GLY 90 HA3 0.04 0.07 0.33 -0.51 4.01 3.94 2j3iA1 HIS 91 H 0.16 -0.20 0.22 -0.55 8.41 8.04 2j3iA1 HIS 91 HA 0.03 0.17 0.77 -0.75 4.63 4.85 2j3iA1 HIS 91 HB2 0.06 0.26 -0.27 -0.04 3.26 3.28 2j3iA1 HIS 91 HB3 0.17 -0.10 0.04 -0.04 3.20 3.26 2j3iA1 HIS 91 HD2 0.12 -0.22 -0.15 -0.04 6.97 6.68 2j3iA1 HIS 91 HE1 0.03 0.02 0.01 -0.04 7.75 7.76 2j3iA1 PRO 92 HA -0.08 0.09 0.46 -0.51 4.44 4.41 2j3iA1 PRO 92 HB2 -0.29 -0.05 0.11 -0.04 2.28 2.02 2j3iA1 PRO 92 HB3 -0.12 0.04 0.05 -0.04 2.02 1.94 2j3iA1 PRO 92 HG2 -0.17 0.02 0.07 -0.04 2.03 1.91 2j3iA1 PRO 92 HG3 -0.11 0.06 0.04 -0.04 2.03 1.98 2j3iA1 PRO 92 HD2 -0.50 0.08 0.23 -0.04 3.68 3.45 2j3iA1 PRO 92 HD3 -0.13 0.27 0.06 -0.04 3.65 3.81 2j3iA1 ASP 93 H -0.13 0.08 -0.18 -0.55 8.40 7.62 2j3iA1 ASP 93 HA -0.11 0.10 0.14 -0.75 4.63 4.01 2j3iA1 ASP 93 HB2 -0.14 0.00 -0.06 -0.04 2.71 2.47 2j3iA1 ASP 93 HB3 -0.41 0.01 -0.02 -0.04 2.70 2.23 2j3iA1 TYR 94 H 0.27 0.20 -0.41 -0.55 8.29 7.81 2j3iA1 TYR 94 HA 0.04 0.09 0.90 -0.75 4.56 4.83 2j3iA1 TYR 94 HB2 0.08 -0.02 0.07 -0.04 3.06 3.15 2j3iA1 TYR 94 HB3 0.02 0.04 -0.07 -0.04 2.98 2.92 2j3iA1 TYR 94 HD2 -0.11 -0.01 -0.09 -0.04 7.15 6.90 2j3iA1 TYR 94 HE2 -0.14 0.01 -0.12 -0.04 6.85 6.55 2j3iA1 LYS 95 H 0.09 0.15 0.14 -0.55 8.42 8.24 2j3iA1 LYS 95 HA 0.05 0.11 0.42 -0.75 4.32 4.15 2j3iA1 LYS 95 HB2 0.05 -0.09 -0.00 -0.04 1.87 1.79 2j3iA1 LYS 95 HB3 0.03 0.03 0.03 -0.04 1.79 1.84 2j3iA1 LYS 95 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 2j3iA1 LYS 95 HG3 0.02 0.03 0.10 -0.04 1.46 1.57 2j3iA1 LYS 95 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 2j3iA1 LYS 95 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 2j3iA1 LYS 95 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 2j3iA1 LYS 95 HE3 -0.00 0.02 0.01 -0.04 2.99 2.97 2j3iA1 LYS 96 H 0.04 0.14 0.14 -0.55 8.42 8.18 2j3iA1 LYS 96 HA 0.04 0.07 0.29 -0.75 4.32 3.96 2j3iA1 LYS 96 HB2 0.02 -0.03 0.18 -0.04 1.87 1.99 2j3iA1 LYS 96 HB3 0.02 0.14 0.32 -0.04 1.79 2.22 2j3iA1 LYS 96 HG2 0.02 -0.34 0.23 -0.04 1.46 1.33 2j3iA1 LYS 96 HG3 0.02 0.02 0.14 -0.04 1.46 1.61 2j3iA1 LYS 96 HD2 0.01 -0.01 0.08 -0.04 1.69 1.73 2j3iA1 LYS 96 HD3 0.01 0.05 0.13 -0.04 1.68 1.83 2j3iA1 LYS 96 HE2 0.01 0.03 0.14 -0.04 2.99 3.13 2j3iA1 LYS 96 HE3 0.01 0.02 0.05 -0.04 2.99 3.04 2j3iA1 GLY 97 H 0.05 0.54 -0.12 -0.55 8.43 8.36 2j3iA1 GLY 97 HA2 0.03 0.32 0.44 -0.51 4.01 4.29 2j3iA1 GLY 97 HA3 0.03 -0.05 0.38 -0.51 4.01 3.85 2j3iA1 ASP 98 H 0.07 0.20 0.22 -0.55 8.40 8.34 2j3iA1 ASP 98 HA 0.04 0.33 1.24 -0.75 4.63 5.49 2j3iA1 ASP 98 HB2 0.08 -0.18 0.29 -0.04 2.71 2.85 2j3iA1 ASP 98 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 2j3iA1 LEU 99 H 0.06 0.18 0.24 -0.55 8.37 8.30 2j3iA1 LEU 99 HA 0.04 0.39 1.15 -0.75 4.35 5.18 2j3iA1 LEU 99 HB2 0.01 0.04 0.23 -0.04 1.64 1.89 2j3iA1 LEU 99 HB3 0.00 -0.00 0.05 -0.04 1.64 1.65 2j3iA1 LEU 99 HG 0.03 -0.03 0.00 -0.04 1.64 1.60 2j3iA1 LEU 99 HD13 -0.02 -0.00 -0.00 -0.04 0.93 0.87 2j3iA1 LEU 99 HD23 0.04 0.03 -0.05 -0.04 0.89 0.88 2j3iA1 LEU 100 H 0.06 0.66 0.45 -0.55 8.37 8.99 2j3iA1 LEU 100 HA 0.12 0.17 0.97 -0.75 4.35 4.85 2j3iA1 LEU 100 HB2 -0.25 0.04 -0.14 -0.04 1.64 1.25 2j3iA1 LEU 100 HB3 -0.10 0.01 -0.06 -0.04 1.64 1.45 2j3iA1 LEU 100 HG -0.07 0.11 -0.04 -0.04 1.64 1.60 2j3iA1 LEU 100 HD13 -0.58 -0.01 -0.19 -0.04 0.93 0.11 2j3iA1 LEU 100 HD23 0.03 -0.03 -0.42 -0.04 0.89 0.44 2j3iA1 TRP 101 H 0.19 0.49 0.27 -0.55 7.97 8.37 2j3iA1 TRP 101 HA 0.15 0.28 0.57 -0.75 4.62 4.87 2j3iA1 TRP 101 HB2 0.19 -0.00 0.13 -0.04 3.23 3.51 2j3iA1 TRP 101 HB3 0.12 0.02 0.07 -0.04 3.23 3.40 2j3iA1 TRP 101 HD1 0.14 -0.02 -0.16 -0.04 7.22 7.13 2j3iA1 TRP 101 HE1 0.35 0.06 -0.05 -0.04 10.20 10.52 2j3iA1 TRP 101 HE3 0.36 0.01 -0.15 -0.04 7.59 7.76 2j3iA1 TRP 101 HZ2 -0.99 0.02 -0.12 -0.04 7.44 6.31 2j3iA1 TRP 101 HZ3 0.11 -0.01 0.00 -0.04 7.13 7.19 2j3iA1 TRP 101 HH2 -0.86 -0.03 -0.12 -0.04 7.19 6.14 2j3iA1 GLY 102 H 0.72 0.27 0.29 -0.55 8.43 9.16 2j3iA1 GLY 102 HA2 0.79 0.08 0.33 -0.51 4.01 4.69 2j3iA1 GLY 102 HA3 0.34 0.14 0.63 -0.51 4.01 4.61 2j3iA1 ILE 103 H -0.18 0.06 0.03 -0.55 8.25 7.61 2j3iA1 ILE 103 HA 0.00 0.06 0.21 -0.75 4.18 3.69 2j3iA1 ILE 103 HB -0.00 -0.01 0.09 -0.04 1.89 1.93 2j3iA1 ILE 103 HG12 -0.25 -0.07 0.11 -0.04 1.49 1.23 2j3iA1 ILE 103 HG13 -0.14 0.04 0.02 -0.04 1.21 1.09 2j3iA1 ILE 103 HG23 0.04 0.01 -0.19 -0.04 0.93 0.75 2j3iA1 ILE 103 HD13 -0.69 0.00 -0.11 -0.04 0.88 0.04 2j3iA1 VAL 104 H 0.17 0.59 0.31 -0.55 8.24 8.76 2j3iA1 VAL 104 HA 0.13 0.09 0.65 -0.75 4.13 4.25 2j3iA1 VAL 104 HB 0.13 -0.01 -0.06 -0.04 2.12 2.13 2j3iA1 VAL 104 HG13 0.12 -0.01 -0.37 -0.04 0.97 0.67 2j3iA1 VAL 104 HG23 0.21 0.03 -0.08 -0.04 0.95 1.07 2j3iA1 ALA 105 H 0.11 0.06 0.02 -0.55 8.40 8.04 2j3iA1 ALA 105 HA 0.11 0.11 0.45 -0.75 4.34 4.26 2j3iA1 ALA 105 HB3 0.09 0.01 -0.04 -0.04 1.41 1.42 2j3iA1 TRP 106 H 0.26 0.28 -0.01 -0.55 7.97 7.94 2j3iA1 TRP 106 HA 0.00 0.11 0.79 -0.75 4.62 4.77 2j3iA1 TRP 106 HB2 -0.04 0.16 0.32 -0.04 3.23 3.63 2j3iA1 TRP 106 HB3 -0.01 -0.17 0.22 -0.04 3.23 3.22 2j3iA1 TRP 106 HD1 0.01 0.06 -0.32 -0.04 7.22 6.93 2j3iA1 TRP 106 HE1 0.02 -0.03 -0.13 -0.04 10.20 10.02 2j3iA1 TRP 106 HE3 -0.08 -0.02 -0.02 -0.04 7.59 7.43 2j3iA1 TRP 106 HZ2 -0.03 -0.00 -0.12 -0.04 7.44 7.24 2j3iA1 TRP 106 HZ3 -0.32 -0.07 -0.28 -0.04 7.13 6.42 2j3iA1 TRP 106 HH2 -0.16 -0.02 -0.08 -0.04 7.19 6.89 2j3iA1 GLU 107 H 0.06 0.47 0.08 -0.55 8.60 8.66 2j3iA1 GLU 107 HA 0.01 0.31 0.70 -0.75 4.29 4.56 2j3iA1 GLU 107 HB2 0.05 -0.03 -0.36 -0.04 2.09 1.72 2j3iA1 GLU 107 HB3 0.01 -0.25 0.05 -0.04 1.99 1.77 2j3iA1 GLU 107 HG2 0.07 0.09 -0.04 -0.04 2.34 2.41 2j3iA1 GLU 107 HG3 0.10 -0.08 -0.60 -0.04 2.34 1.72 2j3iA1 GLU 108 H -0.14 0.17 0.23 -0.55 8.60 8.31 2j3iA1 GLU 108 HA -0.21 0.28 0.86 -0.75 4.29 4.47 2j3iA1 GLU 108 HB2 -1.03 0.02 0.01 -0.04 2.09 1.04 2j3iA1 GLU 108 HB3 -0.54 0.07 0.13 -0.04 1.99 1.61 2j3iA1 GLU 108 HG2 -0.25 0.07 0.08 -0.04 2.34 2.20 2j3iA1 GLU 108 HG3 -0.23 -0.06 0.16 -0.04 2.34 2.17 2j3iA1 TYR 109 H -0.08 0.01 0.09 -0.55 8.29 7.76 2j3iA1 TYR 109 HA 0.00 0.44 1.01 -0.75 4.56 5.25 2j3iA1 TYR 109 HB2 0.01 -0.09 0.11 -0.04 3.06 3.05 2j3iA1 TYR 109 HB3 0.00 0.06 -0.03 -0.04 2.98 2.98 2j3iA1 TYR 109 HD2 -0.00 0.07 -0.02 -0.04 7.15 7.15 2j3iA1 TYR 109 HE2 -0.01 0.04 0.02 -0.04 6.85 6.86 2j3iA1 SER 110 H 0.10 0.36 0.07 -0.55 8.46 8.46 2j3iA1 SER 110 HA 0.07 0.25 1.04 -0.75 4.49 5.10 2j3iA1 SER 110 HB2 0.07 0.01 -0.25 -0.04 3.95 3.75 2j3iA1 SER 110 HB3 0.06 0.01 -0.11 -0.04 3.93 3.85 2j3iA1 VAL 111 H 0.04 0.20 0.11 -0.55 8.24 8.04 2j3iA1 VAL 111 HA -0.01 0.29 1.09 -0.75 4.13 4.74 2j3iA1 VAL 111 HB 0.02 -0.05 0.11 -0.04 2.12 2.16 2j3iA1 VAL 111 HG13 -0.00 0.05 -0.21 -0.04 0.97 0.77 2j3iA1 VAL 111 HG23 0.01 -0.01 -0.14 -0.04 0.95 0.77 2j3iA1 ILE 112 H -0.07 0.50 0.15 -0.55 8.25 8.29 2j3iA1 ILE 112 HA -0.02 0.10 0.76 -0.75 4.18 4.27 2j3iA1 ILE 112 HB -0.20 0.03 -0.10 -0.04 1.89 1.58 2j3iA1 ILE 112 HG12 -0.12 -0.03 -0.18 -0.04 1.49 1.12 2j3iA1 ILE 112 HG13 -0.27 0.01 -0.05 -0.04 1.21 0.87 2j3iA1 ILE 112 HG23 0.02 0.01 -0.25 -0.04 0.93 0.66 2j3iA1 ILE 112 HD13 -0.49 0.00 -0.26 -0.04 0.88 0.09 2j3iA1 THR 113 H -0.02 0.17 0.02 -0.55 8.28 7.90 2j3iA1 THR 113 HA -0.05 0.23 0.69 -0.75 4.39 4.50 2j3iA1 THR 113 HB 0.02 -0.10 -0.29 -0.04 4.32 3.92 2j3iA1 THR 113 HG23 0.02 0.00 -0.01 -0.04 1.22 1.19 2j3iA1 PRO 114 HA 0.06 -0.09 0.32 -0.51 4.44 4.22 2j3iA1 PRO 114 HB2 -0.41 -0.01 0.00 -0.04 2.28 1.82 2j3iA1 PRO 114 HB3 -0.05 0.06 0.01 -0.04 2.02 2.00 2j3iA1 PRO 114 HG2 -0.56 0.02 -0.03 -0.04 2.03 1.42 2j3iA1 PRO 114 HG3 -0.53 0.01 -0.08 -0.04 2.03 1.39 2j3iA1 PRO 114 HD2 -0.31 0.33 0.22 -0.04 3.68 3.87 2j3iA1 PRO 114 HD3 -0.24 0.30 0.16 -0.04 3.65 3.83 2j3iA1 MET 115 H 0.22 0.13 0.29 -0.55 8.47 8.55 2j3iA1 MET 115 HA 0.01 0.17 0.61 -0.75 4.52 4.56 2j3iA1 MET 115 HB2 0.03 -0.04 0.15 -0.04 2.15 2.25 2j3iA1 MET 115 HB3 -0.03 -0.08 0.07 -0.04 2.03 1.95 2j3iA1 MET 115 HG2 0.02 -0.00 0.19 -0.04 2.63 2.80 2j3iA1 MET 115 HG3 0.05 0.28 -0.18 -0.04 2.56 2.66 2j3iA1 MET 115 HE3 0.00 -0.01 0.03 -0.04 2.10 2.09 2j3iA1 THR 116 H -0.11 0.19 0.12 -0.55 8.28 7.93 2j3iA1 THR 116 HA -0.27 0.20 0.19 -0.75 4.39 3.75 2j3iA1 THR 116 HB -0.15 0.02 0.14 -0.04 4.32 4.29 2j3iA1 THR 116 HG23 -0.38 -0.00 -0.03 -0.04 1.22 0.77 2j3iA1 HIS 117 H -0.12 -0.04 -0.27 -0.55 8.41 7.45 2j3iA1 HIS 117 HA -0.57 0.34 1.10 -0.75 4.63 4.74 2j3iA1 HIS 117 HB2 0.04 -0.04 -0.03 -0.04 3.26 3.19 2j3iA1 HIS 117 HB3 0.29 -0.02 0.02 -0.04 3.20 3.45 2j3iA1 HIS 117 HD2 0.11 0.00 -0.07 -0.04 6.97 6.97 2j3iA1 HIS 117 HE1 0.11 0.03 -0.18 -0.04 7.75 7.67 2j3iA1 ALA 118 H -0.15 0.09 0.08 -0.55 8.40 7.87 2j3iA1 ALA 118 HA 0.04 0.10 0.83 -0.75 4.34 4.56 2j3iA1 ALA 118 HB3 -0.42 -0.04 0.21 -0.04 1.41 1.12 2j3iA1 HIS 119 H -0.38 0.29 0.21 -0.55 8.41 7.98 2j3iA1 HIS 119 HA -0.12 0.34 0.88 -0.75 4.63 4.98 2j3iA1 HIS 119 HB2 -0.13 -0.14 0.17 -0.04 3.26 3.13 2j3iA1 HIS 119 HB3 -0.12 0.12 -0.05 -0.04 3.20 3.12 2j3iA1 HIS 119 HD2 0.07 0.15 -0.42 -0.04 6.97 6.73 2j3iA1 HIS 119 HE1 -0.01 0.04 -0.07 -0.04 7.75 7.67 2j3iA1 PHE 120 H -0.35 0.30 0.26 -0.55 8.34 8.00 2j3iA1 PHE 120 HA -0.26 0.16 0.64 -0.75 4.62 4.40 2j3iA1 PHE 120 HB2 -1.83 -0.04 0.02 -0.04 3.15 1.26 2j3iA1 PHE 120 HB3 -0.51 -0.02 0.07 -0.04 3.06 2.56 2j3iA1 PHE 120 HD2 -1.12 0.05 -0.02 -0.04 7.28 6.15 2j3iA1 PHE 120 HE2 -0.63 0.14 -0.09 -0.04 7.38 6.76 2j3iA1 PHE 120 HZ -1.39 -0.06 0.05 -0.04 7.32 5.88 2j3iA1 LYS 121 H 0.11 0.23 0.15 -0.55 8.42 8.36 2j3iA1 LYS 121 HA 0.23 0.22 1.06 -0.75 4.32 5.08 2j3iA1 LYS 121 HB2 0.07 -0.00 -0.13 -0.04 1.87 1.77 2j3iA1 LYS 121 HB3 0.04 -0.05 0.09 -0.04 1.79 1.83 2j3iA1 LYS 121 HG2 0.10 0.04 -0.23 -0.04 1.46 1.33 2j3iA1 LYS 121 HG3 0.36 0.06 0.02 -0.04 1.46 1.86 2j3iA1 LYS 121 HD2 -0.46 -0.00 -0.07 -0.04 1.69 1.12 2j3iA1 LYS 121 HD3 -0.08 -0.04 -0.04 -0.04 1.68 1.47 2j3iA1 LYS 121 HE2 0.04 -0.01 0.01 -0.04 2.99 2.98 2j3iA1 LYS 121 HE3 0.13 -0.07 0.01 -0.04 2.99 3.02 2j3iA1 ILE 122 H 0.10 0.69 0.19 -0.55 8.25 8.68 2j3iA1 ILE 122 HA 0.02 -0.01 0.49 -0.75 4.18 3.93 2j3iA1 ILE 122 HB -0.07 -0.01 0.07 -0.04 1.89 1.85 2j3iA1 ILE 122 HG12 -0.02 -0.04 -0.20 -0.04 1.49 1.18 2j3iA1 ILE 122 HG13 0.06 0.03 -0.43 -0.04 1.21 0.84 2j3iA1 ILE 122 HG23 -0.52 -0.04 -0.13 -0.04 0.93 0.20 2j3iA1 ILE 122 HD13 -0.31 0.01 -0.09 -0.04 0.88 0.44 2j3iA1 GLN 123 H 0.18 0.14 0.18 -0.55 8.47 8.43 2j3iA1 GLN 123 HA 0.04 0.23 0.92 -0.75 4.36 4.79 2j3iA1 GLN 123 HB2 0.22 -0.01 0.08 -0.04 2.15 2.39 2j3iA1 GLN 123 HB3 0.03 0.00 0.19 -0.04 2.02 2.20 2j3iA1 GLN 123 HG2 0.11 0.12 -0.22 -0.04 2.40 2.36 2j3iA1 GLN 123 HG3 0.09 -0.02 -0.00 -0.04 2.39 2.42 2j3iA1 GLN 123 HE21 -0.01 0.01 -0.03 -0.04 6.97 6.90 2j3iA1 GLN 123 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 2j3iA1 HIS 124 H 0.16 0.20 -0.14 -0.55 8.41 8.08 2j3iA1 HIS 124 HA 0.04 0.14 0.65 -0.75 4.63 4.71 2j3iA1 HIS 124 HB2 0.23 -0.05 0.07 -0.04 3.26 3.48 2j3iA1 HIS 124 HB3 0.08 -0.02 -0.00 -0.04 3.20 3.22 2j3iA1 HIS 124 HD2 0.00 -0.00 -0.02 -0.04 6.97 6.91 2j3iA1 HIS 124 HE1 0.02 -0.00 -0.04 -0.04 7.75 7.68 2j3iA1 THR 125 H 0.03 0.19 0.06 -0.55 8.28 8.01 2j3iA1 THR 125 HA 0.08 0.27 0.87 -0.75 4.39 4.85 2j3iA1 THR 125 HB 0.01 0.03 0.13 -0.04 4.32 4.45 2j3iA1 THR 125 HG23 -0.00 0.01 -0.19 -0.04 1.22 0.99 2j3iA1 ASP 126 H 0.07 0.05 -0.06 -0.55 8.40 7.91 2j3iA1 ASP 126 HA 0.00 0.15 0.52 -0.75 4.63 4.55 2j3iA1 ASP 126 HB2 0.00 0.06 0.17 -0.04 2.71 2.91 2j3iA1 ASP 126 HB3 0.01 -0.04 0.09 -0.04 2.70 2.73 2j3iA1 VAL 127 H 0.00 0.59 -0.80 -0.55 8.24 7.48 2j3iA1 VAL 127 HA -0.15 0.11 0.52 -0.75 4.13 3.85 2j3iA1 VAL 127 HB 0.01 -0.01 -0.64 -0.04 2.12 1.44 2j3iA1 VAL 127 HG13 0.10 0.01 -0.26 -0.04 0.97 0.78 2j3iA1 VAL 127 HG23 -0.11 -0.00 -0.03 -0.04 0.95 0.76 2j3iA1 PRO 128 HA -0.14 0.16 0.43 -0.51 4.44 4.38 2j3iA1 PRO 128 HB2 -0.55 -0.24 0.08 -0.04 2.28 1.53 2j3iA1 PRO 128 HB3 -0.19 0.09 0.10 -0.04 2.02 1.99 2j3iA1 PRO 128 HG2 -0.52 0.07 0.05 -0.04 2.03 1.58 2j3iA1 PRO 128 HG3 -0.23 0.14 0.04 -0.04 2.03 1.94 2j3iA1 PRO 128 HD2 -0.98 0.08 0.16 -0.04 3.68 2.89 2j3iA1 PRO 128 HD3 -0.31 0.24 0.13 -0.04 3.65 3.66 2j3iA1 LEU 129 H -0.15 0.26 0.10 -0.55 8.37 8.04 2j3iA1 LEU 129 HA 0.02 0.18 0.80 -0.75 4.35 4.60 2j3iA1 LEU 129 HB2 -0.18 0.04 0.10 -0.04 1.64 1.56 2j3iA1 LEU 129 HB3 -0.28 0.00 0.19 -0.04 1.64 1.50 2j3iA1 LEU 129 HG -0.06 -0.00 0.04 -0.04 1.64 1.58 2j3iA1 LEU 129 HD13 -0.00 0.03 -0.03 -0.04 0.93 0.89 2j3iA1 LEU 129 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 2j3iA1 SER 130 H -0.17 -0.06 -0.63 -0.55 8.46 7.06 2j3iA1 SER 130 HA -0.31 0.22 0.60 -0.75 4.49 4.25 2j3iA1 SER 130 HB2 -0.10 0.00 -0.08 -0.04 3.95 3.74 2j3iA1 SER 130 HB3 0.12 0.02 -0.12 -0.04 3.93 3.90 2j3iA1 TYR 131 H 0.09 0.13 -0.18 -0.55 8.29 7.78 2j3iA1 TYR 131 HA -0.26 0.02 0.40 -0.75 4.56 3.96 2j3iA1 TYR 131 HB2 -0.18 0.31 0.04 -0.04 3.06 3.18 2j3iA1 TYR 131 HB3 -0.37 -0.09 -0.06 -0.04 2.98 2.41 2j3iA1 TYR 131 HD2 -0.13 -0.05 -0.13 -0.04 7.15 6.79 2j3iA1 TYR 131 HE2 0.02 0.07 -0.09 -0.04 6.85 6.80 2j3iA1 TYR 132 H 0.13 0.22 -0.43 -0.55 8.29 7.67 2j3iA1 TYR 132 HA -0.24 0.16 -0.07 -0.75 4.56 3.66 2j3iA1 TYR 132 HB2 -0.07 0.02 -0.13 -0.04 3.06 2.84 2j3iA1 TYR 132 HB3 -0.15 0.03 0.02 -0.04 2.98 2.83 2j3iA1 TYR 132 HD2 0.15 0.06 0.00 -0.04 7.15 7.32 2j3iA1 TYR 132 HE2 0.15 0.07 -0.02 -0.04 6.85 7.01 2j3iA1 THR 133 H -0.09 0.38 -0.96 -0.55 8.28 7.07 2j3iA1 THR 133 HA -0.27 0.22 0.17 -0.75 4.39 3.75 2j3iA1 THR 133 HB 0.02 -0.06 -0.04 -0.04 4.32 4.20 2j3iA1 THR 133 HG23 0.06 -0.00 -0.29 -0.04 1.22 0.95 2j3iA1 GLY 134 H -0.21 0.42 -0.20 -0.55 8.43 7.89 2j3iA1 GLY 134 HA2 -0.06 0.11 0.71 -0.51 4.01 4.26 2j3iA1 GLY 134 HA3 0.05 0.03 0.19 -0.51 4.01 3.77 2j3iA1 LEU 135 H -0.80 0.10 0.18 -0.55 8.37 7.30 2j3iA1 LEU 135 HA -0.43 0.16 0.47 -0.75 4.35 3.80 2j3iA1 LEU 135 HB2 -2.13 0.03 0.06 -0.04 1.64 -0.44 2j3iA1 LEU 135 HB3 -1.10 -0.15 0.18 -0.04 1.64 0.53 2j3iA1 LEU 135 HG -0.42 -0.02 -0.20 -0.04 1.64 0.95 2j3iA1 LEU 135 HD13 -0.15 0.02 -0.07 -0.04 0.93 0.69 2j3iA1 LEU 135 HD23 -0.72 0.03 -0.18 -0.04 0.89 -0.02 2j3iA1 LEU 136 H -0.40 0.17 -0.14 -0.55 8.37 7.46 2j3iA1 LEU 136 HA -0.22 0.16 0.46 -0.75 4.35 3.99 2j3iA1 LEU 136 HB2 -0.79 -0.11 -0.33 -0.04 1.64 0.37 2j3iA1 LEU 136 HB3 -0.88 0.04 0.05 -0.04 1.64 0.81 2j3iA1 LEU 136 HG -0.33 -0.07 -0.16 -0.04 1.64 1.03 2j3iA1 LEU 136 HD13 -0.38 0.00 -0.11 -0.04 0.93 0.39 2j3iA1 LEU 136 HD23 -0.50 0.03 -0.11 -0.04 0.89 0.27 2j3iA1 GLY 137 H -0.18 0.22 -1.17 -0.55 8.43 6.76 2j3iA1 GLY 137 HA2 -0.72 0.26 0.59 -0.51 4.01 3.64 2j3iA1 GLY 137 HA3 -0.67 -0.04 -0.14 -0.51 4.01 2.65 2j3iA1 MET 138 H -0.84 0.19 -0.08 -0.55 8.47 7.20 2j3iA1 MET 138 HA 0.01 0.02 0.26 -0.75 4.52 4.06 2j3iA1 MET 138 HB2 -0.65 0.06 0.08 -0.04 2.15 1.60 2j3iA1 MET 138 HB3 -0.60 0.06 0.06 -0.04 2.03 1.51 2j3iA1 MET 138 HG2 0.13 -0.07 0.05 -0.04 2.63 2.70 2j3iA1 MET 138 HG3 -0.17 0.04 0.01 -0.04 2.56 2.40 2j3iA1 MET 138 HE3 0.13 0.00 -0.01 -0.04 2.10 2.17 2j3iA1 PRO 139 HA 0.00 -0.02 0.68 -0.51 4.44 4.60 2j3iA1 PRO 139 HB2 -0.01 0.30 -0.06 -0.04 2.28 2.46 2j3iA1 PRO 139 HB3 0.00 -0.09 -0.19 -0.04 2.02 1.70 2j3iA1 PRO 139 HG2 -0.00 0.04 0.05 -0.04 2.03 2.08 2j3iA1 PRO 139 HG3 0.01 -0.03 0.02 -0.04 2.03 1.99 2j3iA1 PRO 139 HD2 -0.16 0.17 -0.07 -0.04 3.68 3.59 2j3iA1 PRO 139 HD3 -0.15 0.05 -0.05 -0.04 3.65 3.46 2j3iA1 GLY 140 H -0.06 0.35 -0.35 -0.55 8.43 7.82 2j3iA1 GLY 140 HA2 -0.06 0.03 0.58 -0.51 4.01 4.05 2j3iA1 GLY 140 HA3 0.09 0.48 0.42 -0.51 4.01 4.50 2j3iA1 MET 141 H 0.00 0.39 -0.04 -0.55 8.47 8.27 2j3iA1 MET 141 HA -0.38 0.07 0.46 -0.75 4.52 3.92 2j3iA1 MET 141 HB2 0.34 0.07 0.02 -0.04 2.15 2.54 2j3iA1 MET 141 HB3 0.24 -0.02 0.11 -0.04 2.03 2.32 2j3iA1 MET 141 HG2 0.69 0.00 -0.11 -0.04 2.63 3.17 2j3iA1 MET 141 HG3 0.23 -0.02 -0.13 -0.04 2.56 2.60 2j3iA1 MET 141 HE3 0.30 0.01 -0.13 -0.04 2.10 2.24 2j3iA1 THR 142 H 0.05 0.46 -0.07 -0.55 8.28 8.17 2j3iA1 THR 142 HA 0.15 -0.10 0.23 -0.75 4.39 3.92 2j3iA1 THR 142 HB 0.08 0.14 0.06 -0.04 4.32 4.55 2j3iA1 THR 142 HG23 0.30 -0.02 -0.04 -0.04 1.22 1.42 2j3iA1 ALA 143 H -0.05 0.40 -0.37 -0.55 8.40 7.83 2j3iA1 ALA 143 HA 0.02 -0.02 0.64 -0.75 4.34 4.22 2j3iA1 ALA 143 HB3 -0.13 0.03 0.15 -0.04 1.41 1.41 2j3iA1 TYR 144 H -0.08 0.60 -0.06 -0.55 8.29 8.20 2j3iA1 TYR 144 HA 0.11 0.03 0.37 -0.75 4.56 4.32 2j3iA1 TYR 144 HB2 -0.62 0.11 0.21 -0.04 3.06 2.72 2j3iA1 TYR 144 HB3 -0.34 0.01 0.34 -0.04 2.98 2.94 2j3iA1 TYR 144 HD2 0.28 -0.03 -0.04 -0.04 7.15 7.32 2j3iA1 TYR 144 HE2 0.08 0.03 -0.04 -0.04 6.85 6.88 2j3iA1 ALA 145 H -0.05 0.65 0.02 -0.55 8.40 8.47 2j3iA1 ALA 145 HA -0.42 0.05 0.30 -0.75 4.34 3.51 2j3iA1 ALA 145 HB3 -0.96 -0.03 -0.03 -0.04 1.41 0.34 2j3iA1 GLY 146 H -0.60 0.28 -0.07 -0.55 8.43 7.50 2j3iA1 GLY 146 HA2 -1.41 -0.05 0.34 -0.51 4.01 2.37 2j3iA1 GLY 146 HA3 -0.79 0.06 0.24 -0.51 4.01 3.01 2j3iA1 PHE 147 H 0.12 0.49 -0.19 -0.55 8.34 8.20 2j3iA1 PHE 147 HA -0.06 0.03 0.53 -0.75 4.62 4.36 2j3iA1 PHE 147 HB2 0.01 -0.16 0.10 -0.04 3.15 3.05 2j3iA1 PHE 147 HB3 -0.35 0.29 0.16 -0.04 3.06 3.13 2j3iA1 PHE 147 HD2 -0.48 -0.02 -0.04 -0.04 7.28 6.70 2j3iA1 PHE 147 HE2 -0.20 0.02 -0.16 -0.04 7.38 7.00 2j3iA1 PHE 147 HZ -0.10 0.04 -0.05 -0.04 7.32 7.17 2j3iA1 TYR 148 H -0.27 0.53 -0.09 -0.55 8.29 7.90 2j3iA1 TYR 148 HA -0.56 0.15 0.60 -0.75 4.56 4.00 2j3iA1 TYR 148 HB2 -0.49 0.15 0.13 -0.04 3.06 2.80 2j3iA1 TYR 148 HB3 -0.39 -0.06 -0.06 -0.04 2.98 2.42 2j3iA1 TYR 148 HD2 -0.72 0.01 0.04 -0.04 7.15 6.44 2j3iA1 TYR 148 HE2 0.05 -0.02 -0.06 -0.04 6.85 6.79 2j3iA1 GLU 149 H -0.23 0.65 0.12 -0.55 8.60 8.60 2j3iA1 GLU 149 HA -0.06 0.21 0.91 -0.75 4.29 4.60 2j3iA1 GLU 149 HB2 -0.03 0.07 0.19 -0.04 2.09 2.28 2j3iA1 GLU 149 HB3 0.16 -0.02 0.03 -0.04 1.99 2.11 2j3iA1 GLU 149 HG2 0.34 -0.06 -0.01 -0.04 2.34 2.57 2j3iA1 GLU 149 HG3 0.06 0.04 0.02 -0.04 2.34 2.42 2j3iA1 VAL 150 H -0.28 0.17 0.07 -0.55 8.24 7.65 2j3iA1 VAL 150 HA -0.08 0.07 0.28 -0.75 4.13 3.65 2j3iA1 VAL 150 HB -0.53 0.12 0.13 -0.04 2.12 1.80 2j3iA1 VAL 150 HG13 -0.04 -0.05 0.09 -0.04 0.97 0.93 2j3iA1 VAL 150 HG23 -0.17 -0.03 -0.03 -0.04 0.95 0.68 2j3iA1 CYS 151 H -0.21 0.16 -0.48 -0.55 8.50 7.42 2j3iA1 CYS 151 HA -0.09 0.10 0.93 -0.75 4.58 4.76 2j3iA1 CYS 151 HB2 -0.21 0.35 0.01 -0.04 2.97 3.08 2j3iA1 CYS 151 HB3 -0.04 -0.03 -0.07 -0.04 2.97 2.79 2j3iA1 SER 152 H -0.16 0.00 -0.38 -0.55 8.46 7.37 2j3iA1 SER 152 HA -0.14 0.18 0.33 -0.75 4.49 4.10 2j3iA1 SER 152 HB2 -0.07 -0.04 0.10 -0.04 3.95 3.91 2j3iA1 SER 152 HB3 -0.07 0.13 0.08 -0.04 3.93 4.02 2j3iA1 PRO 153 HA -0.06 0.02 0.66 -0.51 4.44 4.56 2j3iA1 PRO 153 HB2 -0.09 0.06 -0.05 -0.04 2.28 2.15 2j3iA1 PRO 153 HB3 -0.14 -0.04 0.05 -0.04 2.02 1.85 2j3iA1 PRO 153 HG2 -0.38 -0.03 0.04 -0.04 2.03 1.62 2j3iA1 PRO 153 HG3 -1.64 -0.02 -0.02 -0.04 2.03 0.30 2j3iA1 PRO 153 HD2 -0.35 0.13 0.22 -0.04 3.68 3.65 2j3iA1 PRO 153 HD3 -0.48 0.10 -0.12 -0.04 3.65 3.11 2j3iA1 LYS 154 H -0.00 0.17 0.22 -0.55 8.42 8.25 2j3iA1 LYS 154 HA -0.01 0.11 0.65 -0.75 4.32 4.31 2j3iA1 LYS 154 HB2 -0.01 0.09 0.04 -0.04 1.87 1.95 2j3iA1 LYS 154 HB3 0.01 0.07 0.06 -0.04 1.79 1.90 2j3iA1 LYS 154 HG2 -0.00 -0.09 0.15 -0.04 1.46 1.48 2j3iA1 LYS 154 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 2j3iA1 LYS 154 HD2 0.00 -0.05 0.02 -0.04 1.69 1.63 2j3iA1 LYS 154 HD3 0.01 0.05 0.02 -0.04 1.68 1.72 2j3iA1 LYS 154 HE2 0.02 0.27 0.08 -0.04 2.99 3.32 2j3iA1 LYS 154 HE3 0.01 -0.11 0.08 -0.04 2.99 2.93 2j3iA1 GLU 155 H 0.02 0.09 0.09 -0.55 8.60 8.25 2j3iA1 GLU 155 HA 0.06 0.13 0.56 -0.75 4.29 4.28 2j3iA1 GLU 155 HB2 0.03 -0.04 0.08 -0.04 2.09 2.12 2j3iA1 GLU 155 HB3 0.04 0.04 0.01 -0.04 1.99 2.03 2j3iA1 GLU 155 HG2 0.05 0.12 -0.06 -0.04 2.34 2.41 2j3iA1 GLU 155 HG3 0.03 -0.05 -0.02 -0.04 2.34 2.25 2j3iA1 GLY 156 H 0.06 0.22 -0.09 -0.55 8.43 8.08 2j3iA1 GLY 156 HA2 0.07 0.17 0.25 -0.51 4.01 4.00 2j3iA1 GLY 156 HA3 0.05 0.02 0.28 -0.51 4.01 3.85 2j3iA1 GLU 157 H 0.08 0.18 -0.48 -0.55 8.60 7.83 2j3iA1 GLU 157 HA 0.08 0.15 0.94 -0.75 4.29 4.71 2j3iA1 GLU 157 HB2 0.06 -0.02 -0.05 -0.04 2.09 2.03 2j3iA1 GLU 157 HB3 0.05 0.07 -0.11 -0.04 1.99 1.96 2j3iA1 GLU 157 HG2 0.06 0.14 -0.23 -0.04 2.34 2.28 2j3iA1 GLU 157 HG3 0.08 -0.05 0.02 -0.04 2.34 2.33 2j3iA1 THR 158 H 0.11 0.20 0.26 -0.55 8.28 8.29 2j3iA1 THR 158 HA 0.36 0.23 0.46 -0.75 4.39 4.69 2j3iA1 THR 158 HB 0.30 -0.02 0.05 -0.04 4.32 4.62 2j3iA1 THR 158 HG23 0.10 0.04 0.13 -0.04 1.22 1.44 2j3iA1 VAL 159 H 0.30 0.61 0.39 -0.55 8.24 8.98 2j3iA1 VAL 159 HA 0.16 0.30 1.29 -0.75 4.13 5.13 2j3iA1 VAL 159 HB 0.02 -0.11 0.13 -0.04 2.12 2.12 2j3iA1 VAL 159 HG13 0.07 -0.04 -0.27 -0.04 0.97 0.68 2j3iA1 VAL 159 HG23 0.15 0.04 -0.04 -0.04 0.95 1.06 2j3iA1 TYR 160 H 0.30 0.77 0.36 -0.55 8.29 9.17 2j3iA1 TYR 160 HA 0.41 0.14 0.88 -0.75 4.56 5.24 2j3iA1 TYR 160 HB2 0.22 0.05 0.01 -0.04 3.06 3.30 2j3iA1 TYR 160 HB3 0.19 -0.03 0.18 -0.04 2.98 3.27 2j3iA1 TYR 160 HD2 0.19 -0.03 -0.18 -0.04 7.15 7.10 2j3iA1 TYR 160 HE2 -0.12 -0.12 -0.16 -0.04 6.85 6.41 2j3iA1 VAL 161 H -0.20 0.67 0.42 -0.55 8.24 8.57 2j3iA1 VAL 161 HA -0.00 0.13 0.96 -0.75 4.13 4.46 2j3iA1 VAL 161 HB -0.15 -0.04 0.09 -0.04 2.12 1.98 2j3iA1 VAL 161 HG13 -0.25 -0.05 0.13 -0.04 0.97 0.75 2j3iA1 VAL 161 HG23 -0.24 0.08 -0.08 -0.04 0.95 0.67 2j3iA1 SER 162 H -0.08 0.07 0.16 -0.55 8.46 8.07 2j3iA1 SER 162 HA -0.30 0.22 1.25 -0.75 4.49 4.91 2j3iA1 SER 162 HB2 0.13 -0.04 -0.00 -0.04 3.95 4.00 2j3iA1 SER 162 HB3 0.41 0.17 -0.18 -0.04 3.93 4.30 2j3iA1 ALA 163 H -0.06 0.18 -0.09 -0.55 8.40 7.89 2j3iA1 ALA 163 HA -0.07 0.20 0.60 -0.75 4.34 4.32 2j3iA1 ALA 163 HB3 -0.04 0.01 0.17 -0.04 1.41 1.51 2j3iA1 ALA 164 H -0.11 0.49 -0.16 -0.55 8.40 8.07 2j3iA1 ALA 164 HA -0.14 0.00 0.42 -0.75 4.34 3.86 2j3iA1 ALA 164 HB3 -0.05 0.06 -0.14 -0.04 1.41 1.24 2j3iA1 SER 165 H -0.11 0.00 -0.09 -0.55 8.46 7.71 2j3iA1 SER 165 HA -0.15 0.17 0.43 -0.75 4.49 4.20 2j3iA1 SER 165 HB2 -0.07 0.03 0.02 -0.04 3.95 3.90 2j3iA1 SER 165 HB3 -0.08 0.00 0.05 -0.04 3.93 3.86 2j3iA1 GLY 166 H -0.11 -0.05 -0.27 -0.55 8.43 7.45 2j3iA1 GLY 166 HA2 -0.13 0.05 0.06 -0.51 4.01 3.48 2j3iA1 GLY 166 HA3 -0.09 0.01 0.21 -0.51 4.01 3.63 2j3iA1 ALA 167 H -0.09 0.15 -0.03 -0.55 8.40 7.89 2j3iA1 ALA 167 HA -0.03 0.08 0.29 -0.75 4.34 3.92 2j3iA1 ALA 167 HB3 -0.00 -0.00 0.16 -0.04 1.41 1.53 2j3iA1 VAL 168 H -0.03 0.04 -0.00 -0.55 8.24 7.70 2j3iA1 VAL 168 HA -0.05 0.22 0.38 -0.75 4.13 3.93 2j3iA1 VAL 168 HB -0.00 -0.07 0.11 -0.04 2.12 2.12 2j3iA1 VAL 168 HG13 -0.01 0.02 -0.15 -0.04 0.97 0.79 2j3iA1 VAL 168 HG23 0.05 0.01 0.06 -0.04 0.95 1.02 2j3iA1 GLY 169 H -0.13 0.05 -0.17 -0.55 8.43 7.64 2j3iA1 GLY 169 HA2 -0.35 -0.10 0.15 -0.51 4.01 3.21 2j3iA1 GLY 169 HA3 -0.19 0.04 0.37 -0.51 4.01 3.72 2j3iA1 GLN 170 H -0.23 0.49 -0.34 -0.55 8.47 7.85 2j3iA1 GLN 170 HA -0.28 0.04 0.11 -0.75 4.36 3.48 2j3iA1 GLN 170 HB2 -1.01 -0.06 0.04 -0.04 2.15 1.08 2j3iA1 GLN 170 HB3 -0.57 0.17 0.08 -0.04 2.02 1.65 2j3iA1 GLN 170 HG2 -0.27 0.34 -0.10 -0.04 2.40 2.33 2j3iA1 GLN 170 HG3 -0.15 -0.05 -0.09 -0.04 2.39 2.06 2j3iA1 GLN 170 HE21 -0.38 -0.14 0.13 -0.04 6.97 6.54 2j3iA1 GLN 170 HE22 -0.38 -0.00 -0.03 -0.04 7.69 7.24 2j3iA1 LEU 171 H -0.19 0.34 -0.04 -0.55 8.37 7.94 2j3iA1 LEU 171 HA -0.11 0.16 0.71 -0.75 4.35 4.35 2j3iA1 LEU 171 HB2 -0.02 0.01 0.11 -0.04 1.64 1.69 2j3iA1 LEU 171 HB3 -0.11 0.04 0.17 -0.04 1.64 1.71 2j3iA1 LEU 171 HG 0.01 -0.01 -0.08 -0.04 1.64 1.52 2j3iA1 LEU 171 HD13 0.03 0.00 0.04 -0.04 0.93 0.96 2j3iA1 LEU 171 HD23 0.08 -0.01 0.07 -0.04 0.89 0.99 2j3iA1 VAL 172 H -0.40 0.28 -0.05 -0.55 8.24 7.52 2j3iA1 VAL 172 HA -0.59 0.06 0.32 -0.75 4.13 3.17 2j3iA1 VAL 172 HB -0.66 0.12 0.18 -0.04 2.12 1.72 2j3iA1 VAL 172 HG13 -0.64 -0.00 -0.08 -0.04 0.97 0.20 2j3iA1 VAL 172 HG23 -1.15 0.03 0.05 -0.04 0.95 -0.16 2j3iA1 GLY 173 H -0.49 0.31 -0.12 -0.55 8.43 7.59 2j3iA1 GLY 173 HA2 -0.61 0.03 0.34 -0.51 4.01 3.26 2j3iA1 GLY 173 HA3 -1.01 0.05 0.21 -0.51 4.01 2.74 2j3iA1 GLN 174 H -0.34 0.14 -0.56 -0.55 8.47 7.17 2j3iA1 GLN 174 HA -0.12 0.19 0.55 -0.75 4.36 4.22 2j3iA1 GLN 174 HB2 -0.11 0.05 0.24 -0.04 2.15 2.28 2j3iA1 GLN 174 HB3 -0.03 -0.02 0.02 -0.04 2.02 1.95 2j3iA1 GLN 174 HG2 0.13 0.06 0.04 -0.04 2.40 2.59 2j3iA1 GLN 174 HG3 -0.11 0.39 0.18 -0.04 2.39 2.82 2j3iA1 GLN 174 HE21 0.19 -0.14 0.01 -0.04 6.97 7.00 2j3iA1 GLN 174 HE22 0.18 0.14 0.04 -0.04 7.69 8.01 2j3iA1 LEU 175 H -0.28 0.68 0.06 -0.55 8.37 8.28 2j3iA1 LEU 175 HA 0.06 0.05 0.47 -0.75 4.35 4.18 2j3iA1 LEU 175 HB2 -0.44 0.02 0.16 -0.04 1.64 1.34 2j3iA1 LEU 175 HB3 0.03 -0.00 0.01 -0.04 1.64 1.63 2j3iA1 LEU 175 HG -0.04 0.14 -0.07 -0.04 1.64 1.63 2j3iA1 LEU 175 HD13 0.09 -0.02 -0.18 -0.04 0.93 0.78 2j3iA1 LEU 175 HD23 0.41 -0.01 -0.05 -0.04 0.89 1.21 2j3iA1 ALA 176 H -0.78 0.77 0.10 -0.55 8.40 7.95 2j3iA1 ALA 176 HA 0.09 0.01 0.27 -0.75 4.34 3.95 2j3iA1 ALA 176 HB3 -0.52 -0.01 0.05 -0.04 1.41 0.88 2j3iA1 LYS 177 H -0.20 0.33 -0.63 -0.55 8.42 7.36 2j3iA1 LYS 177 HA -0.06 -0.04 0.46 -0.75 4.32 3.93 2j3iA1 LYS 177 HB2 -0.11 0.09 0.14 -0.04 1.87 1.95 2j3iA1 LYS 177 HB3 -0.05 0.00 -0.00 -0.04 1.79 1.71 2j3iA1 LYS 177 HG2 -0.16 -0.21 -0.08 -0.04 1.46 0.96 2j3iA1 LYS 177 HG3 -0.23 0.10 0.02 -0.04 1.46 1.31 2j3iA1 LYS 177 HD2 -0.10 -0.07 0.02 -0.04 1.69 1.50 2j3iA1 LYS 177 HD3 -0.04 0.12 0.02 -0.04 1.68 1.75 2j3iA1 LYS 177 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.94 2j3iA1 LYS 177 HE3 -0.05 0.06 -0.02 -0.04 2.99 2.94 2j3iA1 MET 178 H -0.02 0.39 -0.28 -0.55 8.47 8.01 2j3iA1 MET 178 HA 0.02 0.04 0.47 -0.75 4.52 4.29 2j3iA1 MET 178 HB2 0.08 0.15 0.21 -0.04 2.15 2.56 2j3iA1 MET 178 HB3 0.07 -0.09 -0.01 -0.04 2.03 1.95 2j3iA1 MET 178 HG2 -0.04 -0.04 0.03 -0.04 2.63 2.53 2j3iA1 MET 178 HG3 -0.03 0.28 0.10 -0.04 2.56 2.86 2j3iA1 MET 178 HE3 -0.31 -0.01 -0.03 -0.04 2.10 1.71 2j3iA1 MET 179 H 0.11 0.35 -0.20 -0.55 8.47 8.18 2j3iA1 MET 179 HA 0.10 -0.00 0.41 -0.75 4.52 4.28 2j3iA1 MET 179 HB2 0.20 0.01 0.05 -0.04 2.15 2.37 2j3iA1 MET 179 HB3 0.12 -0.06 0.05 -0.04 2.03 2.10 2j3iA1 MET 179 HG2 0.08 -0.08 -0.21 -0.04 2.63 2.37 2j3iA1 MET 179 HG3 0.10 -0.02 -0.07 -0.04 2.56 2.53 2j3iA1 MET 179 HE3 0.15 -0.01 -0.13 -0.04 2.10 2.08 2j3iA1 GLY 180 H 0.05 0.24 -0.06 -0.55 8.43 8.11 2j3iA1 GLY 180 HA2 0.04 0.21 0.27 -0.51 4.01 4.02 2j3iA1 GLY 180 HA3 0.05 0.09 0.86 -0.51 4.01 4.50 2j3iA1 CYS 181 H 0.05 0.30 0.15 -0.55 8.50 8.45 2j3iA1 CYS 181 HA 0.11 -0.04 0.22 -0.75 4.58 4.12 2j3iA1 CYS 181 HB2 0.04 -0.02 -0.14 -0.04 2.97 2.80 2j3iA1 CYS 181 HB3 0.12 0.03 -0.10 -0.04 2.97 2.98 2j3iA1 TYR 182 H 0.23 0.21 -0.18 -0.55 8.29 7.99 2j3iA1 TYR 182 HA 0.04 0.20 0.73 -0.75 4.56 4.77 2j3iA1 TYR 182 HB2 0.07 0.10 0.02 -0.04 3.06 3.21 2j3iA1 TYR 182 HB3 0.13 -0.11 0.15 -0.04 2.98 3.12 2j3iA1 TYR 182 HD2 0.10 -0.05 -0.12 -0.04 7.15 7.04 2j3iA1 TYR 182 HE2 -0.10 0.03 -0.05 -0.04 6.85 6.69 2j3iA1 VAL 183 H -0.27 0.26 0.04 -0.55 8.24 7.73 2j3iA1 VAL 183 HA 0.04 0.23 1.05 -0.75 4.13 4.70 2j3iA1 VAL 183 HB -0.37 0.00 0.09 -0.04 2.12 1.81 2j3iA1 VAL 183 HG13 -0.48 -0.01 -0.01 -0.04 0.97 0.43 2j3iA1 VAL 183 HG23 -0.20 0.05 -0.23 -0.04 0.95 0.53 2j3iA1 VAL 184 H 0.12 0.64 0.41 -0.55 8.24 8.86 2j3iA1 VAL 184 HA 0.03 0.33 0.88 -0.75 4.13 4.61 2j3iA1 VAL 184 HB 0.17 -0.03 -0.07 -0.04 2.12 2.15 2j3iA1 VAL 184 HG13 0.11 -0.04 -0.22 -0.04 0.97 0.78 2j3iA1 VAL 184 HG23 -0.32 0.03 -0.39 -0.04 0.95 0.23 2j3iA1 GLY 185 H 0.01 0.28 0.21 -0.55 8.43 8.39 2j3iA1 GLY 185 HA2 -0.29 0.27 0.88 -0.51 4.01 4.36 2j3iA1 GLY 185 HA3 0.07 0.00 0.21 -0.51 4.01 3.78 2j3iA1 SER 186 H -0.37 0.27 0.26 -0.55 8.46 8.07 2j3iA1 SER 186 HA -0.47 0.41 1.09 -0.75 4.49 4.78 2j3iA1 SER 186 HB2 -0.17 -0.08 0.15 -0.04 3.95 3.81 2j3iA1 SER 186 HB3 -0.50 0.04 0.04 -0.04 3.93 3.47 2j3iA1 ALA 187 H 0.06 0.52 0.46 -0.55 8.40 8.89 2j3iA1 ALA 187 HA 0.10 0.08 0.61 -0.75 4.34 4.38 2j3iA1 ALA 187 HB3 -0.04 0.01 -0.18 -0.04 1.41 1.16 2j3iA1 GLY 188 H 0.12 0.19 0.17 -0.55 8.43 8.36 2j3iA1 GLY 188 HA2 -0.36 -0.01 0.37 -0.51 4.01 3.50 2j3iA1 GLY 188 HA3 -0.03 0.17 0.37 -0.51 4.01 4.01 2j3iA1 SER 189 H -0.02 0.13 -0.05 -0.55 8.46 7.97 2j3iA1 SER 189 HA -0.04 0.26 0.83 -0.75 4.49 4.78 2j3iA1 SER 189 HB2 -0.03 0.02 0.08 -0.04 3.95 3.98 2j3iA1 SER 189 HB3 -0.03 0.19 -0.18 -0.04 3.93 3.86 2j3iA1 LYS 190 H -0.02 0.27 0.12 -0.55 8.42 8.23 2j3iA1 LYS 190 HA -0.02 0.06 0.18 -0.75 4.32 3.78 2j3iA1 LYS 190 HB2 -0.02 0.03 0.10 -0.04 1.87 1.94 2j3iA1 LYS 190 HB3 -0.02 0.09 0.05 -0.04 1.79 1.87 2j3iA1 LYS 190 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 2j3iA1 LYS 190 HG3 -0.01 0.10 0.01 -0.04 1.46 1.51 2j3iA1 LYS 190 HD2 -0.01 0.07 -0.06 -0.04 1.69 1.66 2j3iA1 LYS 190 HD3 -0.01 -0.12 -0.19 -0.04 1.68 1.32 2j3iA1 LYS 190 HE2 0.00 0.08 -0.02 -0.04 2.99 3.01 2j3iA1 LYS 190 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2j3iA1 GLU 191 H -0.03 0.05 -0.34 -0.55 8.60 7.74 2j3iA1 GLU 191 HA -0.03 0.18 0.54 -0.75 4.29 4.22 2j3iA1 GLU 191 HB2 -0.03 0.02 0.06 -0.04 2.09 2.10 2j3iA1 GLU 191 HB3 -0.03 -0.06 0.05 -0.04 1.99 1.91 2j3iA1 GLU 191 HG2 -0.03 0.01 -0.11 -0.04 2.34 2.16 2j3iA1 GLU 191 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 2j3iA1 LYS 192 H -0.03 0.10 -0.07 -0.55 8.42 7.86 2j3iA1 LYS 192 HA -0.04 0.13 0.46 -0.75 4.32 4.12 2j3iA1 LYS 192 HB2 -0.03 -0.07 0.11 -0.04 1.87 1.84 2j3iA1 LYS 192 HB3 -0.05 -0.05 -0.01 -0.04 1.79 1.64 2j3iA1 LYS 192 HG2 -0.04 0.00 0.04 -0.04 1.46 1.43 2j3iA1 LYS 192 HG3 -0.03 0.01 0.02 -0.04 1.46 1.42 2j3iA1 LYS 192 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 2j3iA1 LYS 192 HD3 -0.01 -0.18 0.08 -0.04 1.68 1.53 2j3iA1 LYS 192 HE2 -0.02 0.04 0.01 -0.04 2.99 2.97 2j3iA1 LYS 192 HE3 -0.00 0.26 0.03 -0.04 2.99 3.23 2j3iA1 VAL 193 H -0.04 0.50 -0.12 -0.55 8.24 8.03 2j3iA1 VAL 193 HA -0.10 0.06 0.27 -0.75 4.13 3.60 2j3iA1 VAL 193 HB -0.02 0.06 -0.22 -0.04 2.12 1.90 2j3iA1 VAL 193 HG13 -0.01 0.01 -0.31 -0.04 0.97 0.62 2j3iA1 VAL 193 HG23 -0.01 0.01 -0.21 -0.04 0.95 0.70 2j3iA1 ASP 194 H -0.06 0.19 -0.63 -0.55 8.40 7.36 2j3iA1 ASP 194 HA -0.06 0.18 0.80 -0.75 4.63 4.80 2j3iA1 ASP 194 HB2 -0.05 0.15 0.17 -0.04 2.71 2.94 2j3iA1 ASP 194 HB3 -0.06 -0.02 -0.02 -0.04 2.70 2.57 2j3iA1 LEU 195 H -0.07 0.25 -0.17 -0.55 8.37 7.84 2j3iA1 LEU 195 HA -0.14 0.02 0.20 -0.75 4.35 3.67 2j3iA1 LEU 195 HB2 -0.05 0.02 0.24 -0.04 1.64 1.82 2j3iA1 LEU 195 HB3 0.05 0.02 -0.02 -0.04 1.64 1.65 2j3iA1 LEU 195 HG -0.06 0.06 0.01 -0.04 1.64 1.60 2j3iA1 LEU 195 HD13 0.02 -0.02 -0.07 -0.04 0.93 0.82 2j3iA1 LEU 195 HD23 -0.18 -0.00 0.01 -0.04 0.89 0.68 2j3iA1 LEU 196 H -0.15 0.21 -0.52 -0.55 8.37 7.36 2j3iA1 LEU 196 HA -0.38 0.05 0.12 -0.75 4.35 3.39 2j3iA1 LEU 196 HB2 -0.28 -0.01 -0.08 -0.04 1.64 1.23 2j3iA1 LEU 196 HB3 -0.52 0.06 -0.07 -0.04 1.64 1.07 2j3iA1 LEU 196 HG -1.57 0.06 -0.19 -0.04 1.64 -0.10 2j3iA1 LEU 196 HD13 -0.38 0.00 -0.32 -0.04 0.93 0.19 2j3iA1 LEU 196 HD23 -0.24 -0.01 -0.33 -0.04 0.89 0.27 2j3iA1 LYS 197 H -0.14 0.20 -0.18 -0.55 8.42 7.74 2j3iA1 LYS 197 HA 0.01 -0.10 0.14 -0.75 4.32 3.62 2j3iA1 LYS 197 HB2 -0.04 0.02 -0.07 -0.04 1.87 1.74 2j3iA1 LYS 197 HB3 -0.01 0.10 -0.03 -0.04 1.79 1.80 2j3iA1 LYS 197 HG2 0.00 -0.03 -0.31 -0.04 1.46 1.07 2j3iA1 LYS 197 HG3 -0.03 -0.02 -0.09 -0.04 1.46 1.27 2j3iA1 LYS 197 HD2 0.01 -0.07 -0.10 -0.04 1.69 1.49 2j3iA1 LYS 197 HD3 -0.01 -0.02 -0.07 -0.04 1.68 1.54 2j3iA1 LYS 197 HE2 0.00 -0.04 -0.07 -0.04 2.99 2.84 2j3iA1 LYS 197 HE3 -0.00 0.04 -0.08 -0.04 2.99 2.91 2j3iA1 THR 198 H -0.10 0.39 -0.61 -0.55 8.28 7.41 2j3iA1 THR 198 HA -0.06 0.10 0.45 -0.75 4.39 4.13 2j3iA1 THR 198 HB -0.13 -0.13 0.01 -0.04 4.32 4.03 2j3iA1 THR 198 HG23 -0.08 -0.02 -0.12 -0.04 1.22 0.96 2j3iA1 LYS 199 H -0.25 0.32 0.11 -0.55 8.42 8.06 2j3iA1 LYS 199 HA -0.26 0.03 0.37 -0.75 4.32 3.72 2j3iA1 LYS 199 HB2 -0.47 -0.11 0.12 -0.04 1.87 1.37 2j3iA1 LYS 199 HB3 -1.23 0.05 0.15 -0.04 1.79 0.72 2j3iA1 LYS 199 HG2 -1.56 -0.05 -0.17 -0.04 1.46 -0.36 2j3iA1 LYS 199 HG3 -0.50 0.06 -0.09 -0.04 1.46 0.88 2j3iA1 LYS 199 HD2 -0.27 -0.02 0.00 -0.04 1.69 1.36 2j3iA1 LYS 199 HD3 -0.37 -0.07 -0.03 -0.04 1.68 1.16 2j3iA1 LYS 199 HE2 -0.11 -0.03 0.03 -0.04 2.99 2.85 2j3iA1 LYS 199 HE3 -0.16 -0.03 -0.03 -0.04 2.99 2.73 2j3iA1 PHE 200 H -0.24 0.36 0.02 -0.55 8.34 7.93 2j3iA1 PHE 200 HA 0.05 0.21 0.59 -0.75 4.62 4.72 2j3iA1 PHE 200 HB2 0.39 -0.04 -0.06 -0.04 3.15 3.39 2j3iA1 PHE 200 HB3 0.22 0.02 0.06 -0.04 3.06 3.31 2j3iA1 PHE 200 HD2 -0.14 0.05 -0.16 -0.04 7.28 6.99 2j3iA1 PHE 200 HE2 -0.11 -0.11 -0.27 -0.04 7.38 6.85 2j3iA1 PHE 200 HZ -0.14 -0.09 -0.15 -0.04 7.32 6.90 2j3iA1 GLY 201 H 0.05 0.15 -0.90 -0.55 8.43 7.18 2j3iA1 GLY 201 HA2 0.06 0.34 0.27 -0.51 4.01 4.16 2j3iA1 GLY 201 HA3 0.07 -0.02 0.21 -0.51 4.01 3.77 2j3iA1 PHE 202 H 0.32 -0.02 -0.54 -0.55 8.34 7.55 2j3iA1 PHE 202 HA -0.09 0.14 0.45 -0.75 4.62 4.37 2j3iA1 PHE 202 HB2 -0.06 -0.14 -0.21 -0.04 3.15 2.70 2j3iA1 PHE 202 HB3 -0.12 0.06 0.07 -0.04 3.06 3.03 2j3iA1 PHE 202 HD2 -0.06 0.13 -0.40 -0.04 7.28 6.92 2j3iA1 PHE 202 HE2 -0.18 -0.04 -0.16 -0.04 7.38 6.96 2j3iA1 PHE 202 HZ -0.39 0.03 -0.13 -0.04 7.32 6.79 2j3iA1 ASP 203 H -0.14 0.68 0.35 -0.55 8.40 8.74 2j3iA1 ASP 203 HA -0.14 0.28 0.99 -0.75 4.63 5.01 2j3iA1 ASP 203 HB2 -1.00 0.08 0.16 -0.04 2.71 1.91 2j3iA1 ASP 203 HB3 -0.96 -0.03 0.17 -0.04 2.70 1.84 2j3iA1 ASP 204 H -0.01 0.29 0.10 -0.55 8.40 8.23 2j3iA1 ASP 204 HA 0.01 0.10 0.39 -0.75 4.63 4.37 2j3iA1 ASP 204 HB2 -0.02 0.15 -0.33 -0.04 2.71 2.47 2j3iA1 ASP 204 HB3 0.02 -0.13 -0.12 -0.04 2.70 2.43 2j3iA1 ALA 205 H 0.07 0.34 0.15 -0.55 8.40 8.41 2j3iA1 ALA 205 HA -0.02 0.03 0.64 -0.75 4.34 4.23 2j3iA1 ALA 205 HB3 -0.10 0.02 0.00 -0.04 1.41 1.30 2j3iA1 PHE 206 H -0.23 0.47 0.33 -0.55 8.34 8.35 2j3iA1 PHE 206 HA 0.02 0.22 0.93 -0.75 4.62 5.04 2j3iA1 PHE 206 HB2 0.05 -0.00 -0.06 -0.04 3.15 3.10 2j3iA1 PHE 206 HB3 0.04 0.12 -0.16 -0.04 3.06 3.02 2j3iA1 PHE 206 HD2 0.11 -0.00 -0.41 -0.04 7.28 6.93 2j3iA1 PHE 206 HE2 0.20 0.03 -0.16 -0.04 7.38 7.41 2j3iA1 PHE 206 HZ 0.11 0.04 -0.13 -0.04 7.32 7.30 2j3iA1 ASN 207 H 0.20 0.26 0.09 -0.55 8.53 8.54 2j3iA1 ASN 207 HA 0.08 0.43 0.78 -0.75 4.76 5.29 2j3iA1 ASN 207 HB2 0.03 0.03 -0.03 -0.04 2.88 2.87 2j3iA1 ASN 207 HB3 0.05 0.03 0.17 -0.04 2.79 2.99 2j3iA1 ASN 207 HD21 -0.06 0.19 -0.22 -0.04 7.03 6.91 2j3iA1 ASN 207 HD22 -0.02 -0.03 -0.21 -0.04 7.74 7.44 2j3iA1 TYR 208 H 0.34 0.24 0.17 -0.55 8.29 8.50 2j3iA1 TYR 208 HA 0.34 0.08 0.23 -0.75 4.56 4.46 2j3iA1 TYR 208 HB2 0.23 0.02 0.08 -0.04 3.06 3.35 2j3iA1 TYR 208 HB3 0.19 0.01 0.07 -0.04 2.98 3.21 2j3iA1 TYR 208 HD2 0.06 -0.02 -0.16 -0.04 7.15 6.98 2j3iA1 TYR 208 HE2 0.04 -0.05 -0.08 -0.04 6.85 6.72 2j3iA1 LYS 209 H -0.34 0.07 -0.45 -0.55 8.42 7.15 2j3iA1 LYS 209 HA -0.18 0.23 0.79 -0.75 4.32 4.40 2j3iA1 LYS 209 HB2 -0.23 0.09 0.06 -0.04 1.87 1.76 2j3iA1 LYS 209 HB3 -0.17 0.03 0.18 -0.04 1.79 1.78 2j3iA1 LYS 209 HG2 -0.88 -0.01 -0.08 -0.04 1.46 0.45 2j3iA1 LYS 209 HG3 -0.84 -0.14 0.08 -0.04 1.46 0.52 2j3iA1 LYS 209 HD2 -0.16 -0.02 0.06 -0.04 1.69 1.53 2j3iA1 LYS 209 HD3 -0.15 0.08 0.09 -0.04 1.68 1.67 2j3iA1 LYS 209 HE2 -0.08 0.01 0.07 -0.04 2.99 2.95 2j3iA1 LYS 209 HE3 -0.04 -0.02 0.03 -0.04 2.99 2.92 2j3iA1 GLU 210 H -0.00 0.55 -0.24 -0.55 8.60 8.36 2j3iA1 GLU 210 HA -0.01 0.20 0.80 -0.75 4.29 4.52 2j3iA1 GLU 210 HB2 0.01 -0.05 0.11 -0.04 2.09 2.13 2j3iA1 GLU 210 HB3 0.01 -0.00 0.17 -0.04 1.99 2.13 2j3iA1 GLU 210 HG2 -0.00 0.00 0.06 -0.04 2.34 2.35 2j3iA1 GLU 210 HG3 -0.01 0.07 0.09 -0.04 2.34 2.45 2j3iA1 GLU 211 H 0.02 0.28 -0.57 -0.55 8.60 7.78 2j3iA1 GLU 211 HA 0.00 0.06 0.91 -0.75 4.29 4.51 2j3iA1 GLU 211 HB2 0.08 0.02 -0.19 -0.04 2.09 1.96 2j3iA1 GLU 211 HB3 0.03 -0.07 -0.30 -0.04 1.99 1.62 2j3iA1 GLU 211 HG2 -0.06 -0.14 -0.17 -0.04 2.34 1.93 2j3iA1 GLU 211 HG3 -0.02 0.21 -0.07 -0.04 2.34 2.41 2j3iA1 SER 212 H -0.00 0.11 0.14 -0.55 8.46 8.17 2j3iA1 SER 212 HA 0.02 0.20 0.75 -0.75 4.49 4.71 2j3iA1 SER 212 HB2 0.00 0.03 0.04 -0.04 3.95 3.99 2j3iA1 SER 212 HB3 0.01 0.07 0.04 -0.04 3.93 4.00 2j3iA1 ASP 213 H -0.02 0.08 0.07 -0.55 8.40 7.99 2j3iA1 ASP 213 HA -0.02 0.15 0.47 -0.75 4.63 4.48 2j3iA1 ASP 213 HB2 -0.04 -0.04 0.15 -0.04 2.71 2.74 2j3iA1 ASP 213 HB3 -0.02 0.09 0.08 -0.04 2.70 2.81 2j3iA1 LEU 214 H 0.00 0.47 -0.42 -0.55 8.37 7.88 2j3iA1 LEU 214 HA -0.05 0.01 0.13 -0.75 4.35 3.69 2j3iA1 LEU 214 HB2 0.02 0.07 0.04 -0.04 1.64 1.73 2j3iA1 LEU 214 HB3 0.02 0.04 -0.15 -0.04 1.64 1.51 2j3iA1 LEU 214 HG 0.13 0.10 -0.09 -0.04 1.64 1.73 2j3iA1 LEU 214 HD13 0.11 0.01 -0.11 -0.04 0.93 0.90 2j3iA1 LEU 214 HD23 0.24 -0.02 -0.04 -0.04 0.89 1.03 2j3iA1 THR 215 H -0.03 0.11 -0.24 -0.55 8.28 7.58 2j3iA1 THR 215 HA -0.06 0.13 0.46 -0.75 4.39 4.17 2j3iA1 THR 215 HB -0.03 -0.05 0.09 -0.04 4.32 4.30 2j3iA1 THR 215 HG23 -0.03 0.06 -0.02 -0.04 1.22 1.19 2j3iA1 ALA 216 H -0.04 0.03 -0.09 -0.55 8.40 7.75 2j3iA1 ALA 216 HA -0.04 0.11 0.30 -0.75 4.34 3.96 2j3iA1 ALA 216 HB3 -0.04 0.02 0.08 -0.04 1.41 1.43 2j3iA1 ALA 217 H -0.13 0.21 -0.60 -0.55 8.40 7.33 2j3iA1 ALA 217 HA -0.27 0.06 0.33 -0.75 4.34 3.72 2j3iA1 ALA 217 HB3 -0.51 0.00 -0.12 -0.04 1.41 0.75 2j3iA1 LEU 218 H -0.17 0.61 -0.02 -0.55 8.37 8.24 2j3iA1 LEU 218 HA 0.11 -0.05 0.32 -0.75 4.35 3.98 2j3iA1 LEU 218 HB2 -0.08 0.18 0.27 -0.04 1.64 1.97 2j3iA1 LEU 218 HB3 -0.03 0.09 -0.00 -0.04 1.64 1.66 2j3iA1 LEU 218 HG -0.28 0.01 -0.17 -0.04 1.64 1.16 2j3iA1 LEU 218 HD13 -0.50 -0.02 -0.07 -0.04 0.93 0.29 2j3iA1 LEU 218 HD23 -0.06 -0.05 -0.06 -0.04 0.89 0.68 2j3iA1 LYS 219 H -0.04 0.72 -0.05 -0.55 8.42 8.50 2j3iA1 LYS 219 HA 0.05 0.13 0.12 -0.75 4.32 3.86 2j3iA1 LYS 219 HB2 -0.02 -0.09 -0.02 -0.04 1.87 1.70 2j3iA1 LYS 219 HB3 -0.00 0.03 -0.02 -0.04 1.79 1.75 2j3iA1 LYS 219 HG2 -0.03 0.08 -0.19 -0.04 1.46 1.28 2j3iA1 LYS 219 HG3 -0.02 -0.11 -0.12 -0.04 1.46 1.18 2j3iA1 LYS 219 HD2 -0.02 0.03 -0.08 -0.04 1.69 1.58 2j3iA1 LYS 219 HD3 -0.02 -0.09 -0.12 -0.04 1.68 1.41 2j3iA1 LYS 219 HE2 -0.01 0.05 -0.03 -0.04 2.99 2.95 2j3iA1 LYS 219 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 2j3iA1 ARG 220 H -0.06 0.19 -0.76 -0.55 8.46 7.28 2j3iA1 ARG 220 HA -0.01 0.05 0.51 -0.75 4.34 4.14 2j3iA1 ARG 220 HB2 -0.06 0.01 0.11 -0.04 1.90 1.93 2j3iA1 ARG 220 HB3 -0.10 0.04 0.17 -0.04 1.80 1.87 2j3iA1 ARG 220 HG2 -0.02 0.04 -0.33 -0.04 1.67 1.31 2j3iA1 ARG 220 HG3 -0.02 -0.04 -0.01 -0.04 1.67 1.56 2j3iA1 ARG 220 HD2 -0.02 -0.03 -0.05 -0.04 3.22 3.08 2j3iA1 ARG 220 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.06 2j3iA1 CYS 221 H -0.06 0.55 0.05 -0.55 8.50 8.50 2j3iA1 CYS 221 HA -0.01 -0.01 0.36 -0.75 4.58 4.17 2j3iA1 CYS 221 HB2 0.02 0.05 -0.02 -0.04 2.97 2.97 2j3iA1 CYS 221 HB3 -0.08 -0.09 -0.06 -0.04 2.97 2.70 2j3iA1 PHE 222 H 0.17 0.61 -0.45 -0.55 8.34 8.12 2j3iA1 PHE 222 HA 0.02 0.20 0.92 -0.75 4.62 5.01 2j3iA1 PHE 222 HB2 0.02 0.06 -0.00 -0.04 3.15 3.18 2j3iA1 PHE 222 HB3 0.02 -0.13 -0.14 -0.04 3.06 2.77 2j3iA1 PHE 222 HD2 0.08 0.06 -0.14 -0.04 7.28 7.23 2j3iA1 PHE 222 HE2 0.29 -0.06 -0.19 -0.04 7.38 7.38 2j3iA1 PHE 222 HZ 0.32 -0.02 -0.42 -0.04 7.32 7.16 2j3iA1 PRO 223 HA 0.03 0.14 0.58 -0.51 4.44 4.68 2j3iA1 PRO 223 HB2 -0.03 -0.05 0.07 -0.04 2.28 2.24 2j3iA1 PRO 223 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 2j3iA1 PRO 223 HG2 -0.03 -0.01 0.06 -0.04 2.03 2.00 2j3iA1 PRO 223 HG3 0.00 0.08 0.06 -0.04 2.03 2.14 2j3iA1 PRO 223 HD2 -0.05 0.07 0.12 -0.04 3.68 3.78 2j3iA1 PRO 223 HD3 0.01 0.31 -0.50 -0.04 3.65 3.43 2j3iA1 ASN 224 H 0.04 0.10 -0.14 -0.55 8.53 7.99 2j3iA1 ASN 224 HA 0.01 0.22 0.86 -0.75 4.76 5.10 2j3iA1 ASN 224 HB2 -0.01 -0.00 0.09 -0.04 2.88 2.92 2j3iA1 ASN 224 HB3 -0.00 0.01 0.19 -0.04 2.79 2.95 2j3iA1 ASN 224 HD21 -0.01 -0.05 -0.11 -0.04 7.03 6.83 2j3iA1 ASN 224 HD22 -0.00 0.28 -0.36 -0.04 7.74 7.62 2j3iA1 GLY 225 H 0.08 0.14 -0.42 -0.55 8.43 7.69 2j3iA1 GLY 225 HA2 -0.08 0.12 0.29 -0.51 4.01 3.83 2j3iA1 GLY 225 HA3 -0.05 0.16 0.17 -0.51 4.01 3.78 2j3iA1 ILE 226 H -0.22 0.50 -0.02 -0.55 8.25 7.97 2j3iA1 ILE 226 HA -0.41 0.07 0.59 -0.75 4.18 3.67 2j3iA1 ILE 226 HB -0.24 0.04 -0.07 -0.04 1.89 1.58 2j3iA1 ILE 226 HG12 -1.86 -0.03 -0.20 -0.04 1.49 -0.64 2j3iA1 ILE 226 HG13 -0.63 0.04 -0.15 -0.04 1.21 0.43 2j3iA1 ILE 226 HG23 -0.15 -0.04 -0.30 -0.04 0.93 0.40 2j3iA1 ILE 226 HD13 -0.30 -0.02 -0.12 -0.04 0.88 0.40 2j3iA1 ASP 227 H -0.07 0.23 0.20 -0.55 8.40 8.21 2j3iA1 ASP 227 HA -0.00 0.06 0.55 -0.75 4.63 4.48 2j3iA1 ASP 227 HB2 0.03 0.09 0.09 -0.04 2.71 2.88 2j3iA1 ASP 227 HB3 0.03 0.02 0.01 -0.04 2.70 2.72 2j3iA1 ILE 228 H 0.05 0.53 0.24 -0.55 8.25 8.52 2j3iA1 ILE 228 HA 0.07 0.48 1.07 -0.75 4.18 5.05 2j3iA1 ILE 228 HB 0.14 0.00 0.11 -0.04 1.89 2.10 2j3iA1 ILE 228 HG12 0.04 0.08 -0.03 -0.04 1.49 1.54 2j3iA1 ILE 228 HG13 0.05 -0.12 -0.46 -0.04 1.21 0.65 2j3iA1 ILE 228 HG23 0.16 -0.05 -0.16 -0.04 0.93 0.84 2j3iA1 ILE 228 HD13 0.07 0.02 -0.05 -0.04 0.88 0.87 2j3iA1 TYR 229 H 0.13 0.45 0.27 -0.55 8.29 8.60 2j3iA1 TYR 229 HA 0.18 0.33 0.93 -0.75 4.56 5.25 2j3iA1 TYR 229 HB2 0.11 0.07 -0.07 -0.04 3.06 3.13 2j3iA1 TYR 229 HB3 0.06 0.05 0.07 -0.04 2.98 3.12 2j3iA1 TYR 229 HD2 0.23 0.19 -0.14 -0.04 7.15 7.39 2j3iA1 TYR 229 HE2 0.14 -0.09 -0.19 -0.04 6.85 6.67 2j3iA1 PHE 230 H 0.24 0.66 0.26 -0.55 8.34 8.94 2j3iA1 PHE 230 HA -0.15 0.16 0.74 -0.75 4.62 4.62 2j3iA1 PHE 230 HB2 -0.06 0.13 0.04 -0.04 3.15 3.22 2j3iA1 PHE 230 HB3 -0.11 -0.19 0.26 -0.04 3.06 2.99 2j3iA1 PHE 230 HD2 -0.04 -0.04 -0.22 -0.04 7.28 6.94 2j3iA1 PHE 230 HE2 -0.00 -0.03 -0.14 -0.04 7.38 7.17 2j3iA1 PHE 230 HZ 0.11 0.11 -0.05 -0.04 7.32 7.45 2j3iA1 GLU 231 H -0.50 0.67 0.28 -0.55 8.60 8.51 2j3iA1 GLU 231 HA -0.59 0.03 0.45 -0.75 4.29 3.42 2j3iA1 GLU 231 HB2 -0.36 0.26 0.12 -0.04 2.09 2.06 2j3iA1 GLU 231 HB3 -0.17 -0.08 0.25 -0.04 1.99 1.94 2j3iA1 GLU 231 HG2 -0.37 0.07 -0.12 -0.04 2.34 1.88 2j3iA1 GLU 231 HG3 -0.07 0.08 -0.10 -0.04 2.34 2.20 2j3iA1 ASN 232 H 0.04 0.13 0.23 -0.55 8.53 8.39 2j3iA1 ASN 232 HA 0.03 0.21 0.79 -0.75 4.76 5.03 2j3iA1 ASN 232 HB2 0.01 -0.08 0.01 -0.04 2.88 2.78 2j3iA1 ASN 232 HB3 0.03 0.02 0.11 -0.04 2.79 2.92 2j3iA1 ASN 232 HD21 0.44 0.09 -0.19 -0.04 7.03 7.33 2j3iA1 ASN 232 HD22 0.24 0.06 -0.16 -0.04 7.74 7.82 2j3iA1 VAL 233 H 0.04 -0.02 -0.02 -0.55 8.24 7.70 2j3iA1 VAL 233 HA -0.08 -0.15 1.01 -0.75 4.13 4.16 2j3iA1 VAL 233 HB -0.05 0.06 -0.19 -0.04 2.12 1.89 2j3iA1 VAL 233 HG13 0.04 -0.03 -0.02 -0.04 0.97 0.92 2j3iA1 VAL 233 HG23 -0.07 0.02 -0.12 -0.04 0.95 0.75 2j3iA1 GLY 234 H 0.11 0.06 0.07 -0.55 8.43 8.13 2j3iA1 GLY 234 HA2 0.07 0.07 0.26 -0.51 4.01 3.89 2j3iA1 GLY 234 HA3 0.00 0.24 0.63 -0.51 4.01 4.37 2j3iA1 GLY 235 H 0.01 0.23 0.07 -0.55 8.43 8.20 2j3iA1 GLY 235 HA2 -0.01 0.15 0.20 -0.51 4.01 3.84 2j3iA1 GLY 235 HA3 -0.00 0.08 0.35 -0.51 4.01 3.92 2j3iA1 LYS 236 H -0.00 0.22 0.15 -0.55 8.42 8.23 2j3iA1 LYS 236 HA -0.02 0.06 0.35 -0.75 4.32 3.95 2j3iA1 LYS 236 HB2 0.03 -0.01 0.15 -0.04 1.87 1.99 2j3iA1 LYS 236 HB3 0.03 0.04 -0.01 -0.04 1.79 1.80 2j3iA1 LYS 236 HG2 0.00 -0.03 0.10 -0.04 1.46 1.50 2j3iA1 LYS 236 HG3 0.04 0.06 0.07 -0.04 1.46 1.59 2j3iA1 LYS 236 HD2 0.00 -0.03 0.05 -0.04 1.69 1.67 2j3iA1 LYS 236 HD3 0.02 0.04 0.05 -0.04 1.68 1.74 2j3iA1 LYS 236 HE2 0.06 0.05 0.04 -0.04 2.99 3.10 2j3iA1 LYS 236 HE3 0.05 -0.05 0.01 -0.04 2.99 2.97 2j3iA1 MET 237 H 0.01 0.33 -0.19 -0.55 8.47 8.08 2j3iA1 MET 237 HA -0.01 0.07 0.28 -0.75 4.52 4.11 2j3iA1 MET 237 HB2 -0.00 0.02 0.06 -0.04 2.15 2.20 2j3iA1 MET 237 HB3 0.06 -0.02 0.06 -0.04 2.03 2.09 2j3iA1 MET 237 HG2 0.15 -0.07 -0.04 -0.04 2.63 2.62 2j3iA1 MET 237 HG3 0.00 0.03 -0.22 -0.04 2.56 2.33 2j3iA1 MET 237 HE3 -0.06 -0.01 -0.01 -0.04 2.10 1.98 2j3iA1 LEU 238 H 0.04 0.14 -0.52 -0.55 8.37 7.48 2j3iA1 LEU 238 HA 0.06 0.07 0.25 -0.75 4.35 3.97 2j3iA1 LEU 238 HB2 0.11 -0.16 -0.03 -0.04 1.64 1.53 2j3iA1 LEU 238 HB3 0.04 0.10 0.02 -0.04 1.64 1.76 2j3iA1 LEU 238 HG 0.05 0.01 -0.32 -0.04 1.64 1.34 2j3iA1 LEU 238 HD13 0.20 0.01 -0.08 -0.04 0.93 1.02 2j3iA1 LEU 238 HD23 0.05 0.00 -0.08 -0.04 0.89 0.82 2j3iA1 ASP 239 H -0.01 0.55 -0.11 -0.55 8.40 8.29 2j3iA1 ASP 239 HA -0.01 -0.02 0.31 -0.75 4.63 4.15 2j3iA1 ASP 239 HB2 -0.04 0.11 0.03 -0.04 2.71 2.77 2j3iA1 ASP 239 HB3 -0.04 0.04 -0.04 -0.04 2.70 2.62 2j3iA1 ALA 240 H -0.06 0.41 -0.46 -0.55 8.40 7.74 2j3iA1 ALA 240 HA -0.05 0.05 0.68 -0.75 4.34 4.26 2j3iA1 ALA 240 HB3 -0.07 0.02 -0.07 -0.04 1.41 1.25 2j3iA1 VAL 241 H -0.15 0.34 -0.03 -0.55 8.24 7.86 2j3iA1 VAL 241 HA -0.24 0.09 0.49 -0.75 4.13 3.72 2j3iA1 VAL 241 HB -0.26 0.12 0.22 -0.04 2.12 2.16 2j3iA1 VAL 241 HG13 -0.32 -0.00 -0.21 -0.04 0.97 0.40 2j3iA1 VAL 241 HG23 -0.73 -0.00 -0.05 -0.04 0.95 0.12 2j3iA1 LEU 242 H -0.05 0.46 -0.09 -0.55 8.37 8.15 2j3iA1 LEU 242 HA -0.02 0.12 0.38 -0.75 4.35 4.08 2j3iA1 LEU 242 HB2 -0.01 -0.03 0.02 -0.04 1.64 1.57 2j3iA1 LEU 242 HB3 -0.00 0.06 -0.04 -0.04 1.64 1.61 2j3iA1 LEU 242 HG -0.00 0.08 -0.17 -0.04 1.64 1.51 2j3iA1 LEU 242 HD13 0.02 0.02 -0.12 -0.04 0.93 0.80 2j3iA1 LEU 242 HD23 0.02 -0.05 -0.32 -0.04 0.89 0.50 2j3iA1 VAL 243 H -0.03 0.19 -0.16 -0.55 8.24 7.69 2j3iA1 VAL 243 HA 0.00 -0.02 0.24 -0.75 4.13 3.60 2j3iA1 VAL 243 HB -0.03 0.10 -0.01 -0.04 2.12 2.14 2j3iA1 VAL 243 HG13 -0.00 -0.01 0.01 -0.04 0.97 0.92 2j3iA1 VAL 243 HG23 -0.01 -0.02 0.16 -0.04 0.95 1.03 2j3iA1 ASN 244 H -0.07 0.10 -0.75 -0.55 8.53 7.26 2j3iA1 ASN 244 HA -0.05 0.14 0.71 -0.75 4.76 4.81 2j3iA1 ASN 244 HB2 -0.12 0.08 0.23 -0.04 2.88 3.03 2j3iA1 ASN 244 HB3 -0.13 -0.10 -0.01 -0.04 2.79 2.50 2j3iA1 ASN 244 HD21 -0.04 0.03 0.07 -0.04 7.03 7.05 2j3iA1 ASN 244 HD22 -0.07 0.33 0.14 -0.04 7.74 8.10 2j3iA1 MET 245 H -0.06 0.37 -0.17 -0.55 8.47 8.08 2j3iA1 MET 245 HA -0.08 0.03 0.26 -0.75 4.52 3.97 2j3iA1 MET 245 HB2 -0.03 -0.01 0.19 -0.04 2.15 2.26 2j3iA1 MET 245 HB3 -0.02 -0.04 -0.05 -0.04 2.03 1.87 2j3iA1 MET 245 HG2 -0.00 -0.10 -0.08 -0.04 2.63 2.41 2j3iA1 MET 245 HG3 -0.02 0.04 0.13 -0.04 2.56 2.68 2j3iA1 MET 245 HE3 0.03 -0.00 -0.29 -0.04 2.10 1.79 2j3iA1 ASN 246 H -0.04 0.40 0.18 -0.55 8.53 8.53 2j3iA1 ASN 246 HA -0.03 0.16 0.89 -0.75 4.76 5.02 2j3iA1 ASN 246 HB2 -0.04 -0.05 -0.69 -0.04 2.88 2.06 2j3iA1 ASN 246 HB3 -0.01 0.13 -0.14 -0.04 2.79 2.73 2j3iA1 ASN 246 HD21 -0.01 0.07 0.01 -0.04 7.03 7.07 2j3iA1 ASN 246 HD22 -0.00 -0.08 -0.08 -0.04 7.74 7.54 2j3iA1 MET 247 H -0.03 0.06 0.12 -0.55 8.47 8.07 2j3iA1 MET 247 HA -0.13 0.29 0.66 -0.75 4.52 4.59 2j3iA1 MET 247 HB2 -0.07 -0.04 0.18 -0.04 2.15 2.18 2j3iA1 MET 247 HB3 -0.05 -0.04 0.12 -0.04 2.03 2.02 2j3iA1 MET 247 HG2 -0.21 -0.06 0.00 -0.04 2.63 2.32 2j3iA1 MET 247 HG3 -0.50 0.08 0.10 -0.04 2.56 2.19 2j3iA1 MET 247 HE3 -0.02 -0.02 0.03 -0.04 2.10 2.04 2j3iA1 HIS 248 H -0.26 0.52 0.38 -0.55 8.41 8.51 2j3iA1 HIS 248 HA -0.00 0.27 0.49 -0.75 4.63 4.63 2j3iA1 HIS 248 HB2 -0.00 0.09 -0.14 -0.04 3.26 3.17 2j3iA1 HIS 248 HB3 -0.00 -0.06 0.21 -0.04 3.20 3.31 2j3iA1 HIS 248 HD2 -0.00 0.07 0.11 -0.04 6.97 7.10 2j3iA1 HIS 248 HE1 0.00 -0.05 -0.01 -0.04 7.75 7.65 2j3iA1 GLY 249 H 0.01 0.36 -0.51 -0.55 8.43 7.75 2j3iA1 GLY 249 HA2 0.03 -0.01 0.74 -0.51 4.01 4.26 2j3iA1 GLY 249 HA3 0.01 0.04 0.40 -0.51 4.01 3.96 2j3iA1 ARG 250 H 0.02 0.18 0.29 -0.55 8.46 8.41 2j3iA1 ARG 250 HA 0.01 0.10 0.74 -0.75 4.34 4.45 2j3iA1 ARG 250 HB2 -0.00 0.03 0.13 -0.04 1.90 2.02 2j3iA1 ARG 250 HB3 -0.02 -0.09 0.02 -0.04 1.80 1.67 2j3iA1 ARG 250 HG2 -0.02 -0.06 -0.08 -0.04 1.67 1.46 2j3iA1 ARG 250 HG3 0.01 -0.05 -0.05 -0.04 1.67 1.54 2j3iA1 ARG 250 HD2 -0.02 0.48 0.06 -0.04 3.22 3.70 2j3iA1 ARG 250 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.13 2j3iA1 ILE 251 H -0.00 0.46 0.17 -0.55 8.25 8.32 2j3iA1 ILE 251 HA 0.01 0.15 0.91 -0.75 4.18 4.50 2j3iA1 ILE 251 HB 0.02 -0.00 0.21 -0.04 1.89 2.09 2j3iA1 ILE 251 HG12 0.22 -0.01 -0.05 -0.04 1.49 1.60 2j3iA1 ILE 251 HG13 0.07 0.18 -0.36 -0.04 1.21 1.06 2j3iA1 ILE 251 HG23 -0.02 -0.06 -0.20 -0.04 0.93 0.61 2j3iA1 ILE 251 HD13 0.11 -0.03 -0.13 -0.04 0.88 0.78 2j3iA1 ALA 252 H -0.17 0.36 0.16 -0.55 8.40 8.21 2j3iA1 ALA 252 HA -0.07 0.12 0.88 -0.75 4.34 4.51 2j3iA1 ALA 252 HB3 -0.27 0.02 -0.03 -0.04 1.41 1.09 2j3iA1 VAL 253 H -0.03 0.20 -0.22 -0.55 8.24 7.64 2j3iA1 VAL 253 HA -0.17 -0.00 0.80 -0.75 4.13 4.01 2j3iA1 VAL 253 HB -0.04 -0.00 -0.00 -0.04 2.12 2.03 2j3iA1 VAL 253 HG13 -0.05 0.00 -0.15 -0.04 0.97 0.74 2j3iA1 VAL 253 HG23 -0.04 0.01 -0.15 -0.04 0.95 0.72 2j3iA1 CYS 254 H -0.23 0.21 0.26 -0.55 8.50 8.19 2j3iA1 CYS 254 HA -0.53 0.06 0.56 -0.75 4.58 3.92 2j3iA1 CYS 254 HB2 -0.13 -0.00 -0.01 -0.04 2.97 2.79 2j3iA1 CYS 254 HB3 0.01 0.06 -0.09 -0.04 2.97 2.90 2j3iA1 GLY 255 H -0.07 0.63 0.19 -0.55 8.43 8.64 2j3iA1 GLY 255 HA2 0.05 0.11 0.25 -0.51 4.01 3.91 2j3iA1 GLY 255 HA3 0.08 0.01 0.33 -0.51 4.01 3.92 2j3iA1 MET 256 H -0.10 0.20 -0.08 -0.55 8.47 7.94 2j3iA1 MET 256 HA -0.13 0.04 0.49 -0.75 4.52 4.16 2j3iA1 MET 256 HB2 -0.04 0.03 0.02 -0.04 2.15 2.11 2j3iA1 MET 256 HB3 -0.09 0.02 -0.02 -0.04 2.03 1.89 2j3iA1 MET 256 HG2 -0.02 -0.06 -0.39 -0.04 2.63 2.12 2j3iA1 MET 256 HG3 -0.01 -0.05 -0.81 -0.04 2.56 1.65 2j3iA1 MET 256 HE3 0.01 -0.03 -0.10 -0.04 2.10 1.94 2j3iA1 ILE 257 H -0.24 0.45 0.26 -0.55 8.25 8.17 2j3iA1 ILE 257 HA -0.76 0.05 0.39 -0.75 4.18 3.11 2j3iA1 ILE 257 HB -0.02 0.03 0.09 -0.04 1.89 1.95 2j3iA1 ILE 257 HG12 -0.09 0.09 0.23 -0.04 1.49 1.68 2j3iA1 ILE 257 HG13 -0.05 -0.06 0.12 -0.04 1.21 1.18 2j3iA1 ILE 257 HG23 0.21 0.02 0.09 -0.04 0.93 1.21 2j3iA1 ILE 257 HD13 0.01 -0.01 0.06 -0.04 0.88 0.90 2j3iA1 SER 258 H -0.11 0.16 -0.05 -0.55 8.46 7.91 2j3iA1 SER 258 HA 0.00 0.13 0.24 -0.75 4.49 4.11 2j3iA1 SER 258 HB2 0.02 0.02 0.09 -0.04 3.95 4.04 2j3iA1 SER 258 HB3 -0.02 -0.07 0.01 -0.04 3.93 3.81 2j3iA1 GLN 259 H -0.20 0.27 -0.82 -0.55 8.47 7.17 2j3iA1 GLN 259 HA -0.03 0.08 0.86 -0.75 4.36 4.52 2j3iA1 GLN 259 HB2 -0.04 0.18 0.06 -0.04 2.15 2.32 2j3iA1 GLN 259 HB3 0.02 0.00 0.04 -0.04 2.02 2.05 2j3iA1 GLN 259 HG2 -0.05 -0.04 -0.20 -0.04 2.40 2.07 2j3iA1 GLN 259 HG3 -0.00 0.01 -0.02 -0.04 2.39 2.33 2j3iA1 GLN 259 HE21 -0.01 -0.07 0.04 -0.04 6.97 6.89 2j3iA1 GLN 259 HE22 -0.02 -0.13 -0.31 -0.04 7.69 7.18 2j3iA1 TYR 260 H -0.17 0.27 0.25 -0.55 8.29 8.10 2j3iA1 TYR 260 HA -0.03 0.07 0.31 -0.75 4.56 4.15 2j3iA1 TYR 260 HB2 -0.00 0.04 0.19 -0.04 3.06 3.25 2j3iA1 TYR 260 HB3 -0.04 -0.02 0.10 -0.04 2.98 2.98 2j3iA1 TYR 260 HD2 0.11 0.05 0.04 -0.04 7.15 7.31 2j3iA1 TYR 260 HE2 0.07 -0.03 -0.07 -0.04 6.85 6.78 2j3iA1 ASN 261 H -0.03 0.02 -0.35 -0.55 8.53 7.63 2j3iA1 ASN 261 HA -0.17 0.32 0.66 -0.75 4.76 4.81 2j3iA1 ASN 261 HB2 -0.17 -0.05 -0.02 -0.04 2.88 2.61 2j3iA1 ASN 261 HB3 -0.66 -0.03 -0.05 -0.04 2.79 2.02 2j3iA1 ASN 261 HD21 -0.31 -0.07 0.06 -0.04 7.03 6.66 2j3iA1 ASN 261 HD22 0.11 0.03 0.04 -0.04 7.74 7.88 2j3iA1 LEU 262 H -0.08 0.29 -0.18 -0.55 8.37 7.85 2j3iA1 LEU 262 HA -0.17 0.12 0.77 -0.75 4.35 4.31 2j3iA1 LEU 262 HB2 -0.05 0.05 0.03 -0.04 1.64 1.62 2j3iA1 LEU 262 HB3 -0.06 -0.02 0.03 -0.04 1.64 1.55 2j3iA1 LEU 262 HG -0.05 0.01 0.06 -0.04 1.64 1.61 2j3iA1 LEU 262 HD13 -0.11 -0.01 -0.18 -0.04 0.93 0.58 2j3iA1 LEU 262 HD23 -0.02 -0.01 0.16 -0.04 0.89 0.98 2j3iA1 GLU 263 H -0.08 0.16 0.13 -0.55 8.60 8.26 2j3iA1 GLU 263 HA -0.05 0.26 0.81 -0.75 4.29 4.55 2j3iA1 GLU 263 HB2 -0.05 -0.01 0.12 -0.04 2.09 2.11 2j3iA1 GLU 263 HB3 -0.04 0.02 0.22 -0.04 1.99 2.15 2j3iA1 GLU 263 HG2 -0.09 0.01 -0.03 -0.04 2.34 2.19 2j3iA1 GLU 263 HG3 -0.05 0.01 0.03 -0.04 2.34 2.28 2j3iA1 ASN 264 H -0.04 0.07 -0.66 -0.55 8.53 7.36 2j3iA1 ASN 264 HA -0.02 0.11 0.55 -0.75 4.76 4.65 2j3iA1 ASN 264 HB2 -0.01 0.03 -0.02 -0.04 2.88 2.84 2j3iA1 ASN 264 HB3 -0.02 0.11 -0.10 -0.04 2.79 2.74 2j3iA1 ASN 264 HD21 -0.02 0.00 0.05 -0.04 7.03 7.02 2j3iA1 ASN 264 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 2j3iA1 GLN 265 H -0.01 0.17 0.03 -0.55 8.47 8.11 2j3iA1 GLN 265 HA -0.01 0.02 0.46 -0.75 4.36 4.08 2j3iA1 GLN 265 HB2 -0.00 0.04 0.10 -0.04 2.15 2.24 2j3iA1 GLN 265 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 2j3iA1 GLN 265 HG2 0.00 -0.00 -0.00 -0.04 2.40 2.36 2j3iA1 GLN 265 HG3 0.01 0.05 0.03 -0.04 2.39 2.45 2j3iA1 GLN 265 HE21 0.02 -0.02 -0.02 -0.04 6.97 6.90 2j3iA1 GLN 265 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.59 2j3iA1 GLU 266 H -0.01 0.11 0.25 -0.55 8.60 8.41 2j3iA1 GLU 266 HA -0.00 0.04 0.38 -0.75 4.29 3.96 2j3iA1 GLU 266 HB2 -0.01 0.01 0.20 -0.04 2.09 2.25 2j3iA1 GLU 266 HB3 -0.01 -0.10 -0.06 -0.04 1.99 1.78 2j3iA1 GLU 266 HG2 -0.00 -0.00 0.09 -0.04 2.34 2.38 2j3iA1 GLU 266 HG3 -0.00 0.09 0.14 -0.04 2.34 2.52 2j3iA1 GLY 267 H 0.00 0.12 0.18 -0.55 8.43 8.18 2j3iA1 GLY 267 HA2 0.03 0.14 0.56 -0.51 4.01 4.22 2j3iA1 GLY 267 HA3 0.06 0.05 0.31 -0.51 4.01 3.92 2j3iA1 VAL 268 H 0.04 0.20 0.19 -0.55 8.24 8.12 2j3iA1 VAL 268 HA -0.04 0.02 0.57 -0.75 4.13 3.93 2j3iA1 VAL 268 HB 0.04 0.08 0.05 -0.04 2.12 2.25 2j3iA1 VAL 268 HG13 0.02 -0.02 -0.19 -0.04 0.97 0.74 2j3iA1 VAL 268 HG23 0.01 0.01 -0.01 -0.04 0.95 0.92 2j3iA1 HIS 269 H 0.03 0.05 0.10 -0.55 8.41 8.05 2j3iA1 HIS 269 HA 0.00 0.25 0.82 -0.75 4.63 4.94 2j3iA1 HIS 269 HB2 0.00 -0.11 0.25 -0.04 3.26 3.37 2j3iA1 HIS 269 HB3 0.01 0.07 0.09 -0.04 3.20 3.32 2j3iA1 HIS 269 HD2 0.01 0.01 0.02 -0.04 6.97 6.96 2j3iA1 HIS 269 HE1 0.00 0.01 -0.08 -0.04 7.75 7.63 2j3iA1 ASN 270 H 0.14 0.13 0.14 -0.55 8.53 8.40 2j3iA1 ASN 270 HA 0.05 0.06 0.26 -0.75 4.76 4.38 2j3iA1 ASN 270 HB2 0.03 -0.05 0.08 -0.04 2.88 2.89 2j3iA1 ASN 270 HB3 0.02 0.05 0.16 -0.04 2.79 2.98 2j3iA1 ASN 270 HD21 0.02 0.02 0.09 -0.04 7.03 7.12 2j3iA1 ASN 270 HD22 0.01 -0.02 0.12 -0.04 7.74 7.82 2j3iA1 LEU 271 H 0.02 0.96 0.46 -0.55 8.37 9.26 2j3iA1 LEU 271 HA -0.02 0.07 0.29 -0.75 4.35 3.94 2j3iA1 LEU 271 HB2 -0.01 0.07 0.16 -0.04 1.64 1.83 2j3iA1 LEU 271 HB3 -0.03 0.02 0.03 -0.04 1.64 1.63 2j3iA1 LEU 271 HG 0.02 0.01 -0.10 -0.04 1.64 1.53 2j3iA1 LEU 271 HD13 0.01 0.01 -0.00 -0.04 0.93 0.90 2j3iA1 LEU 271 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.78 2j3iA1 SER 272 H -0.04 0.15 -0.15 -0.55 8.46 7.88 2j3iA1 SER 272 HA -0.17 0.06 0.34 -0.75 4.49 3.96 2j3iA1 SER 272 HB2 -0.03 0.03 0.05 -0.04 3.95 3.97 2j3iA1 SER 272 HB3 -0.01 -0.04 -0.07 -0.04 3.93 3.76 2j3iA1 ASN 273 H -0.08 0.35 -0.58 -0.55 8.53 7.67 2j3iA1 ASN 273 HA -0.22 0.03 0.55 -0.75 4.76 4.37 2j3iA1 ASN 273 HB2 -0.02 0.26 0.04 -0.04 2.88 3.13 2j3iA1 ASN 273 HB3 -0.02 0.09 -0.15 -0.04 2.79 2.68 2j3iA1 ASN 273 HD21 0.11 0.02 -0.05 -0.04 7.03 7.07 2j3iA1 ASN 273 HD22 0.09 0.04 -0.04 -0.04 7.74 7.78 2j3iA1 ILE 274 H -0.13 0.94 0.01 -0.55 8.25 8.52 2j3iA1 ILE 274 HA -0.07 0.11 0.37 -0.75 4.18 3.83 2j3iA1 ILE 274 HB -0.04 0.06 0.13 -0.04 1.89 2.00 2j3iA1 ILE 274 HG12 -0.10 0.11 0.05 -0.04 1.49 1.51 2j3iA1 ILE 274 HG13 -0.06 -0.02 -0.16 -0.04 1.21 0.93 2j3iA1 ILE 274 HG23 -0.03 0.02 0.01 -0.04 0.93 0.89 2j3iA1 ILE 274 HD13 -0.03 -0.03 -0.00 -0.04 0.88 0.78 2j3iA1 ILE 275 H -0.32 0.22 -0.38 -0.55 8.25 7.21 2j3iA1 ILE 275 HA -0.10 0.08 0.53 -0.75 4.18 3.93 2j3iA1 ILE 275 HB -0.65 0.21 0.23 -0.04 1.89 1.64 2j3iA1 ILE 275 HG12 -0.09 0.02 0.02 -0.04 1.49 1.40 2j3iA1 ILE 275 HG13 -0.16 -0.07 -0.03 -0.04 1.21 0.92 2j3iA1 ILE 275 HG23 -0.03 -0.00 -0.02 -0.04 0.93 0.84 2j3iA1 ILE 275 HD13 -0.13 -0.01 0.04 -0.04 0.88 0.74 2j3iA1 TYR 276 H -0.72 0.17 -0.01 -0.55 8.29 7.18 2j3iA1 TYR 276 HA -0.03 0.01 0.19 -0.75 4.56 3.98 2j3iA1 TYR 276 HB2 -0.03 0.09 0.02 -0.04 3.06 3.10 2j3iA1 TYR 276 HB3 -0.03 -0.01 0.05 -0.04 2.98 2.95 2j3iA1 TYR 276 HD2 -0.02 0.02 0.01 -0.04 7.15 7.12 2j3iA1 TYR 276 HE2 -0.01 -0.06 -0.07 -0.04 6.85 6.67 2j3iA1 LYS 277 H -0.02 0.54 -0.16 -0.55 8.42 8.23 2j3iA1 LYS 277 HA -0.04 0.09 0.69 -0.75 4.32 4.30 2j3iA1 LYS 277 HB2 -0.01 0.17 -0.02 -0.04 1.87 1.97 2j3iA1 LYS 277 HB3 -0.03 0.11 -0.18 -0.04 1.79 1.65 2j3iA1 LYS 277 HG2 -0.01 -0.05 -0.18 -0.04 1.46 1.18 2j3iA1 LYS 277 HG3 0.06 -0.14 -0.21 -0.04 1.46 1.13 2j3iA1 LYS 277 HD2 0.03 -0.07 -0.14 -0.04 1.69 1.46 2j3iA1 LYS 277 HD3 -0.01 0.09 -0.40 -0.04 1.68 1.32 2j3iA1 LYS 277 HE2 -0.02 -0.09 -0.13 -0.04 2.99 2.72 2j3iA1 LYS 277 HE3 0.01 -0.12 -0.10 -0.04 2.99 2.73 2j3iA1 ARG 278 H -0.05 0.35 -0.40 -0.55 8.46 7.80 2j3iA1 ARG 278 HA -0.02 0.13 0.39 -0.75 4.34 4.09 2j3iA1 ARG 278 HB2 -0.20 -0.04 0.12 -0.04 1.90 1.73 2j3iA1 ARG 278 HB3 0.09 -0.06 0.17 -0.04 1.80 1.96 2j3iA1 ARG 278 HG2 0.02 -0.08 0.03 -0.04 1.67 1.61 2j3iA1 ARG 278 HG3 -0.04 0.30 -0.06 -0.04 1.67 1.83 2j3iA1 ARG 278 HD2 -0.43 -0.04 -0.08 -0.04 3.22 2.62 2j3iA1 ARG 278 HD3 0.07 -0.08 -0.01 -0.04 3.22 3.16 2j3iA1 ASN 279 H -0.03 0.20 0.12 -0.55 8.53 8.28 2j3iA1 ASN 279 HA 0.01 0.43 0.65 -0.75 4.76 5.09 2j3iA1 ASN 279 HB2 -0.01 -0.20 0.05 -0.04 2.88 2.68 2j3iA1 ASN 279 HB3 0.00 0.11 -0.20 -0.04 2.79 2.66 2j3iA1 ASN 279 HD21 -0.02 -0.01 -0.19 -0.04 7.03 6.78 2j3iA1 ASN 279 HD22 -0.01 0.11 -0.44 -0.04 7.74 7.36 2j3iA1 ARG 280 H 0.02 0.31 0.12 -0.55 8.46 8.35 2j3iA1 ARG 280 HA 0.00 0.05 0.64 -0.75 4.34 4.27 2j3iA1 ARG 280 HB2 0.01 0.06 0.06 -0.04 1.90 1.99 2j3iA1 ARG 280 HB3 -0.00 -0.01 0.08 -0.04 1.80 1.83 2j3iA1 ARG 280 HG2 -0.01 -0.06 -0.20 -0.04 1.67 1.36 2j3iA1 ARG 280 HG3 -0.00 -0.03 -0.00 -0.04 1.67 1.60 2j3iA1 ARG 280 HD2 -0.01 -0.06 -0.07 -0.04 3.22 3.05 2j3iA1 ARG 280 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 2j3iA1 ILE 281 H -0.00 0.28 0.13 -0.55 8.25 8.11 2j3iA1 ILE 281 HA -0.00 0.33 0.74 -0.75 4.18 4.50 2j3iA1 ILE 281 HB 0.00 -0.02 0.15 -0.04 1.89 1.98 2j3iA1 ILE 281 HG12 0.02 0.04 0.00 -0.04 1.49 1.51 2j3iA1 ILE 281 HG13 0.00 0.11 -0.40 -0.04 1.21 0.88 2j3iA1 ILE 281 HG23 0.00 -0.05 -0.09 -0.04 0.93 0.76 2j3iA1 ILE 281 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 2j3iA1 GLN 282 H -0.01 0.47 0.29 -0.55 8.47 8.67 2j3iA1 GLN 282 HA 0.02 0.14 1.01 -0.75 4.36 4.78 2j3iA1 GLN 282 HB2 -0.00 0.04 -0.12 -0.04 2.15 2.03 2j3iA1 GLN 282 HB3 0.02 -0.02 0.17 -0.04 2.02 2.15 2j3iA1 GLN 282 HG2 0.02 0.06 0.03 -0.04 2.40 2.46 2j3iA1 GLN 282 HG3 0.01 0.04 -0.05 -0.04 2.39 2.34 2j3iA1 GLN 282 HE21 0.08 -0.06 -0.11 -0.04 6.97 6.84 2j3iA1 GLN 282 HE22 0.02 0.07 -0.06 -0.04 7.69 7.68 2j3iA1 GLY 283 H 0.02 0.20 0.08 -0.55 8.43 8.19 2j3iA1 GLY 283 HA2 0.01 0.17 0.50 -0.51 4.01 4.18 2j3iA1 GLY 283 HA3 -0.01 -0.00 0.40 -0.51 4.01 3.89 2j3iA1 PHE 284 H 0.39 0.16 0.18 -0.55 8.34 8.52 2j3iA1 PHE 284 HA 0.04 0.15 0.59 -0.75 4.62 4.65 2j3iA1 PHE 284 HB2 0.19 -0.10 0.09 -0.04 3.15 3.28 2j3iA1 PHE 284 HB3 0.04 0.08 0.03 -0.04 3.06 3.17 2j3iA1 PHE 284 HD2 -0.11 0.06 -0.19 -0.04 7.28 6.99 2j3iA1 PHE 284 HE2 -0.26 -0.06 -0.12 -0.04 7.38 6.90 2j3iA1 PHE 284 HZ -0.01 0.06 0.01 -0.04 7.32 7.33 2j3iA1 VAL 285 H 0.41 0.27 0.10 -0.55 8.24 8.47 2j3iA1 VAL 285 HA -0.16 0.09 0.50 -0.75 4.13 3.80 2j3iA1 VAL 285 HB 0.06 0.01 0.03 -0.04 2.12 2.17 2j3iA1 VAL 285 HG13 -0.01 -0.06 -0.04 -0.04 0.97 0.82 2j3iA1 VAL 285 HG23 -0.06 0.10 0.01 -0.04 0.95 0.96 2j3iA1 VAL 286 H -0.01 0.21 0.11 -0.55 8.24 8.01 2j3iA1 VAL 286 HA 0.17 0.07 0.37 -0.75 4.13 3.99 2j3iA1 VAL 286 HB 0.09 0.04 0.15 -0.04 2.12 2.35 2j3iA1 VAL 286 HG13 -0.02 0.03 0.07 -0.04 0.97 1.01 2j3iA1 VAL 286 HG23 0.03 0.04 -0.06 -0.04 0.95 0.92 2j3iA1 SER 287 H -0.13 0.12 -0.12 -0.55 8.46 7.78 2j3iA1 SER 287 HA -1.00 0.08 0.32 -0.75 4.49 3.14 2j3iA1 SER 287 HB2 -0.04 -0.02 0.02 -0.04 3.95 3.86 2j3iA1 SER 287 HB3 -0.03 0.07 -0.07 -0.04 3.93 3.86 2j3iA1 ASP 288 H 0.02 0.19 -0.32 -0.55 8.40 7.74 2j3iA1 ASP 288 HA -0.06 0.06 0.38 -0.75 4.63 4.25 2j3iA1 ASP 288 HB2 0.09 0.18 0.08 -0.04 2.71 3.01 2j3iA1 ASP 288 HB3 -0.25 0.02 0.07 -0.04 2.70 2.50 2j3iA1 PHE 289 H 0.21 0.80 -0.27 -0.55 8.34 8.53 2j3iA1 PHE 289 HA 0.05 0.23 0.92 -0.75 4.62 5.08 2j3iA1 PHE 289 HB2 0.04 0.09 0.07 -0.04 3.15 3.32 2j3iA1 PHE 289 HB3 0.11 -0.05 0.11 -0.04 3.06 3.19 2j3iA1 PHE 289 HD2 0.03 0.06 -0.02 -0.04 7.28 7.32 2j3iA1 PHE 289 HE2 0.02 -0.00 -0.05 -0.04 7.38 7.31 2j3iA1 PHE 289 HZ -0.08 0.03 -0.09 -0.04 7.32 7.13 2j3iA1 TYR 290 H -0.01 0.61 -0.07 -0.55 8.29 8.27 2j3iA1 TYR 290 HA 0.23 -0.03 0.27 -0.75 4.56 4.28 2j3iA1 TYR 290 HB2 -0.52 0.16 0.15 -0.04 3.06 2.80 2j3iA1 TYR 290 HB3 0.02 0.02 0.10 -0.04 2.98 3.08 2j3iA1 TYR 290 HD2 0.04 -0.03 0.03 -0.04 7.15 7.15 2j3iA1 TYR 290 HE2 0.20 -0.02 0.01 -0.04 6.85 7.00 2j3iA1 ASP 291 H 0.19 0.21 -0.44 -0.55 8.40 7.82 2j3iA1 ASP 291 HA 0.28 0.10 0.57 -0.75 4.63 4.82 2j3iA1 ASP 291 HB2 0.14 0.03 0.05 -0.04 2.71 2.89 2j3iA1 ASP 291 HB3 0.20 0.01 0.05 -0.04 2.70 2.92 2j3iA1 LYS 292 H 0.28 0.60 -0.13 -0.55 8.42 8.62 2j3iA1 LYS 292 HA 0.20 0.16 0.74 -0.75 4.32 4.67 2j3iA1 LYS 292 HB2 0.35 0.20 0.13 -0.04 1.87 2.51 2j3iA1 LYS 292 HB3 0.31 -0.04 0.12 -0.04 1.79 2.14 2j3iA1 LYS 292 HG2 0.15 0.03 -0.04 -0.04 1.46 1.57 2j3iA1 LYS 292 HG3 0.17 -0.07 -0.07 -0.04 1.46 1.44 2j3iA1 LYS 292 HD2 0.39 -0.03 0.03 -0.04 1.69 2.04 2j3iA1 LYS 292 HD3 0.19 0.02 -0.01 -0.04 1.68 1.84 2j3iA1 LYS 292 HE2 0.06 0.02 -0.02 -0.04 2.99 3.00 2j3iA1 LYS 292 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.97 2j3iA1 TYR 293 H 0.43 0.41 -0.40 -0.55 8.29 8.19 2j3iA1 TYR 293 HA 0.28 0.01 0.34 -0.75 4.56 4.44 2j3iA1 TYR 293 HB2 0.28 -0.00 0.18 -0.04 3.06 3.47 2j3iA1 TYR 293 HB3 0.29 0.06 0.20 -0.04 2.98 3.48 2j3iA1 TYR 293 HD2 0.28 -0.01 -0.04 -0.04 7.15 7.34 2j3iA1 TYR 293 HE2 0.29 0.02 -0.13 -0.04 6.85 6.99 2j3iA1 SER 294 H 0.31 0.26 -0.08 -0.55 8.46 8.40 2j3iA1 SER 294 HA -0.16 0.02 0.37 -0.75 4.49 3.96 2j3iA1 SER 294 HB2 0.21 0.02 0.10 -0.04 3.95 4.24 2j3iA1 SER 294 HB3 0.12 0.09 -0.02 -0.04 3.93 4.08 2j3iA1 LYS 295 H 0.09 0.22 -0.85 -0.55 8.42 7.33 2j3iA1 LYS 295 HA 0.04 0.12 0.60 -0.75 4.32 4.32 2j3iA1 LYS 295 HB2 0.10 -0.02 -0.02 -0.04 1.87 1.88 2j3iA1 LYS 295 HB3 0.15 0.20 0.06 -0.04 1.79 2.16 2j3iA1 LYS 295 HG2 0.11 -0.01 -0.04 -0.04 1.46 1.48 2j3iA1 LYS 295 HG3 0.14 0.02 -0.21 -0.04 1.46 1.37 2j3iA1 LYS 295 HD2 0.06 -0.02 -0.01 -0.04 1.69 1.67 2j3iA1 LYS 295 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 2j3iA1 LYS 295 HE2 0.08 -0.05 0.06 -0.04 2.99 3.04 2j3iA1 LYS 295 HE3 0.05 0.02 -0.02 -0.04 2.99 2.99 2j3iA1 PHE 296 H 0.02 0.43 0.10 -0.55 8.34 8.33 2j3iA1 PHE 296 HA -0.71 0.08 0.56 -0.75 4.62 3.80 2j3iA1 PHE 296 HB2 -1.24 -0.01 0.12 -0.04 3.15 1.98 2j3iA1 PHE 296 HB3 -0.35 0.23 0.33 -0.04 3.06 3.22 2j3iA1 PHE 296 HD2 -0.21 -0.00 -0.02 -0.04 7.28 7.01 2j3iA1 PHE 296 HE2 0.00 -0.02 -0.13 -0.04 7.38 7.20 2j3iA1 PHE 296 HZ -0.12 0.23 -0.02 -0.04 7.32 7.37 2j3iA1 LEU 297 H -0.47 0.59 0.04 -0.55 8.37 7.99 2j3iA1 LEU 297 HA -0.87 -0.02 0.26 -0.75 4.35 2.97 2j3iA1 LEU 297 HB2 -0.43 0.01 0.07 -0.04 1.64 1.25 2j3iA1 LEU 297 HB3 -0.38 0.06 -0.07 -0.04 1.64 1.21 2j3iA1 LEU 297 HG -1.04 0.00 -0.07 -0.04 1.64 0.49 2j3iA1 LEU 297 HD13 -0.05 0.00 -0.03 -0.04 0.93 0.81 2j3iA1 LEU 297 HD23 -0.60 0.00 -0.02 -0.04 0.89 0.24 2j3iA1 GLU 298 H -0.16 0.32 -0.32 -0.55 8.60 7.89 2j3iA1 GLU 298 HA -0.14 0.00 0.29 -0.75 4.29 3.69 2j3iA1 GLU 298 HB2 -0.02 0.11 0.11 -0.04 2.09 2.26 2j3iA1 GLU 298 HB3 0.00 0.02 0.06 -0.04 1.99 2.03 2j3iA1 GLU 298 HG2 -0.03 -0.04 0.04 -0.04 2.34 2.27 2j3iA1 GLU 298 HG3 -0.03 0.02 0.07 -0.04 2.34 2.36 2j3iA1 PHE 299 H 0.01 0.39 -0.70 -0.55 8.34 7.49 2j3iA1 PHE 299 HA 0.01 0.12 0.80 -0.75 4.62 4.79 2j3iA1 PHE 299 HB2 0.09 0.00 0.08 -0.04 3.15 3.29 2j3iA1 PHE 299 HB3 0.05 0.15 0.28 -0.04 3.06 3.50 2j3iA1 PHE 299 HD2 0.34 -0.02 0.02 -0.04 7.28 7.57 2j3iA1 PHE 299 HE2 0.37 -0.01 -0.05 -0.04 7.38 7.64 2j3iA1 PHE 299 HZ 0.19 0.02 -0.06 -0.04 7.32 7.44 2j3iA1 VAL 300 H -0.22 0.52 0.15 -0.55 8.24 8.15 2j3iA1 VAL 300 HA -0.34 0.15 0.60 -0.75 4.13 3.78 2j3iA1 VAL 300 HB -0.15 -0.09 -0.07 -0.04 2.12 1.77 2j3iA1 VAL 300 HG13 0.16 0.03 -0.02 -0.04 0.97 1.10 2j3iA1 VAL 300 HG23 -0.61 0.03 -0.11 -0.04 0.95 0.21 2j3iA1 LEU 301 H -0.31 0.59 0.05 -0.55 8.37 8.15 2j3iA1 LEU 301 HA -0.18 -0.10 0.30 -0.75 4.35 3.61 2j3iA1 LEU 301 HB2 -0.30 0.45 0.14 -0.04 1.64 1.90 2j3iA1 LEU 301 HB3 -0.18 0.06 -0.04 -0.04 1.64 1.44 2j3iA1 LEU 301 HG -0.16 -0.01 -0.06 -0.04 1.64 1.37 2j3iA1 LEU 301 HD13 -0.16 -0.03 -0.03 -0.04 0.93 0.66 2j3iA1 LEU 301 HD23 -0.51 -0.02 -0.08 -0.04 0.89 0.24 2j3iA1 PRO 302 HA -0.14 0.04 0.46 -0.51 4.44 4.29 2j3iA1 PRO 302 HB2 -0.38 0.05 -0.08 -0.04 2.28 1.83 2j3iA1 PRO 302 HB3 -0.15 -0.02 0.04 -0.04 2.02 1.85 2j3iA1 PRO 302 HG2 -0.39 0.33 -0.10 -0.04 2.03 1.84 2j3iA1 PRO 302 HG3 -0.14 0.08 0.02 -0.04 2.03 1.95 2j3iA1 PRO 302 HD2 -0.18 -0.00 -0.41 -0.04 3.68 3.05 2j3iA1 PRO 302 HD3 -0.12 0.06 -0.07 -0.04 3.65 3.48 2j3iA1 HIS 303 H -0.37 0.43 -0.27 -0.55 8.41 7.66 2j3iA1 HIS 303 HA -0.06 0.12 0.32 -0.75 4.63 4.26 2j3iA1 HIS 303 HB2 -0.19 0.09 0.11 -0.04 3.26 3.24 2j3iA1 HIS 303 HB3 -0.08 -0.16 0.01 -0.04 3.20 2.92 2j3iA1 HIS 303 HD2 -0.04 0.00 -0.06 -0.04 6.97 6.83 2j3iA1 HIS 303 HE1 -0.21 -0.00 0.00 -0.04 7.75 7.50 2j3iA1 ILE 304 H -0.05 0.43 -0.11 -0.55 8.25 7.97 2j3iA1 ILE 304 HA 0.04 0.19 0.70 -0.75 4.18 4.36 2j3iA1 ILE 304 HB -0.01 0.04 0.13 -0.04 1.89 2.01 2j3iA1 ILE 304 HG12 -0.02 -0.03 -0.12 -0.04 1.49 1.28 2j3iA1 ILE 304 HG13 -0.08 0.19 -0.15 -0.04 1.21 1.14 2j3iA1 ILE 304 HG23 0.17 -0.01 -0.09 -0.04 0.93 0.97 2j3iA1 ILE 304 HD13 -0.09 -0.03 -0.15 -0.04 0.88 0.57 2j3iA1 ARG 305 H -0.03 0.35 -0.03 -0.55 8.46 8.21 2j3iA1 ARG 305 HA 0.00 0.03 0.28 -0.75 4.34 3.90 2j3iA1 ARG 305 HB2 -0.01 -0.01 0.21 -0.04 1.90 2.05 2j3iA1 ARG 305 HB3 -0.01 -0.04 0.13 -0.04 1.80 1.84 2j3iA1 ARG 305 HG2 -0.05 0.27 0.07 -0.04 1.67 1.92 2j3iA1 ARG 305 HG3 -0.03 0.06 0.00 -0.04 1.67 1.66 2j3iA1 ARG 305 HD2 -0.01 -0.03 0.05 -0.04 3.22 3.20 2j3iA1 ARG 305 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 2j3iA1 GLU 306 H 0.01 0.12 -0.41 -0.55 8.60 7.77 2j3iA1 GLU 306 HA -0.00 0.09 0.79 -0.75 4.29 4.41 2j3iA1 GLU 306 HB2 -0.03 0.30 -0.29 -0.04 2.09 2.03 2j3iA1 GLU 306 HB3 0.01 0.00 -0.20 -0.04 1.99 1.77 2j3iA1 GLU 306 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.24 2j3iA1 GLU 306 HG3 -0.01 -0.05 0.07 -0.04 2.34 2.31 2j3iA1 GLY 307 H 0.02 -0.04 0.23 -0.55 8.43 8.10 2j3iA1 GLY 307 HA2 0.03 0.06 0.44 -0.51 4.01 4.03 2j3iA1 GLY 307 HA3 0.02 0.02 0.58 -0.51 4.01 4.12 2j3iA1 LYS 308 H 0.05 0.40 0.38 -0.55 8.42 8.69 2j3iA1 LYS 308 HA 0.04 0.14 0.71 -0.75 4.32 4.45 2j3iA1 LYS 308 HB2 0.11 -0.00 -0.05 -0.04 1.87 1.89 2j3iA1 LYS 308 HB3 0.11 -0.12 0.05 -0.04 1.79 1.78 2j3iA1 LYS 308 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 2j3iA1 LYS 308 HG3 0.06 0.09 0.06 -0.04 1.46 1.62 2j3iA1 LYS 308 HD2 0.28 -0.05 -0.04 -0.04 1.69 1.84 2j3iA1 LYS 308 HD3 0.08 0.00 -0.02 -0.04 1.68 1.71 2j3iA1 LYS 308 HE2 0.08 0.04 -0.07 -0.04 2.99 3.00 2j3iA1 LYS 308 HE3 0.14 0.00 -0.12 -0.04 2.99 2.97 2j3iA1 ILE 309 H 0.06 0.29 -0.09 -0.55 8.25 7.97 2j3iA1 ILE 309 HA 0.05 0.21 0.89 -0.75 4.18 4.57 2j3iA1 ILE 309 HB 0.01 -0.09 -0.10 -0.04 1.89 1.67 2j3iA1 ILE 309 HG12 -0.03 -0.02 -0.17 -0.04 1.49 1.23 2j3iA1 ILE 309 HG13 -0.05 -0.05 -0.05 -0.04 1.21 1.02 2j3iA1 ILE 309 HG23 -0.01 -0.02 -0.05 -0.04 0.93 0.81 2j3iA1 ILE 309 HD13 -0.04 0.04 -0.08 -0.04 0.88 0.77 2j3iA1 THR 310 H 0.14 0.26 0.15 -0.55 8.28 8.28 2j3iA1 THR 310 HA 0.12 0.14 0.79 -0.75 4.39 4.69 2j3iA1 THR 310 HB 0.08 -0.07 0.09 -0.04 4.32 4.38 2j3iA1 THR 310 HG23 0.04 0.06 -0.27 -0.04 1.22 1.01 2j3iA1 TYR 311 H 0.19 0.33 0.19 -0.55 8.29 8.45 2j3iA1 TYR 311 HA 0.05 0.18 0.65 -0.75 4.56 4.69 2j3iA1 TYR 311 HB2 -0.54 -0.01 -0.28 -0.04 3.06 2.20 2j3iA1 TYR 311 HB3 -0.16 -0.01 -0.17 -0.04 2.98 2.60 2j3iA1 TYR 311 HD2 -0.16 0.16 -0.00 -0.04 7.15 7.11 2j3iA1 TYR 311 HE2 -0.13 0.06 -0.07 -0.04 6.85 6.67 2j3iA1 VAL 312 H -0.66 0.24 0.09 -0.55 8.24 7.36 2j3iA1 VAL 312 HA -0.01 0.11 0.58 -0.75 4.13 4.05 2j3iA1 VAL 312 HB -0.00 0.00 0.03 -0.04 2.12 2.11 2j3iA1 VAL 312 HG13 -0.05 -0.00 -0.22 -0.04 0.97 0.65 2j3iA1 VAL 312 HG23 -0.04 0.03 -0.15 -0.04 0.95 0.75 2j3iA1 GLU 313 H 0.01 0.27 0.08 -0.55 8.60 8.41 2j3iA1 GLU 313 HA -0.08 0.01 0.95 -0.75 4.29 4.41 2j3iA1 GLU 313 HB2 0.09 0.09 -0.14 -0.04 2.09 2.09 2j3iA1 GLU 313 HB3 0.10 -0.06 -0.10 -0.04 1.99 1.90 2j3iA1 GLU 313 HG2 0.21 -0.08 -0.16 -0.04 2.34 2.27 2j3iA1 GLU 313 HG3 0.13 0.06 0.01 -0.04 2.34 2.50 2j3iA1 ASP 314 H -0.03 0.27 -0.20 -0.55 8.40 7.90 2j3iA1 ASP 314 HA -0.01 0.07 0.60 -0.75 4.63 4.54 2j3iA1 ASP 314 HB2 -0.03 -0.02 -0.13 -0.04 2.71 2.48 2j3iA1 ASP 314 HB3 -0.02 0.00 -0.02 -0.04 2.70 2.62 2j3iA1 VAL 315 H 0.01 0.23 0.09 -0.55 8.24 8.02 2j3iA1 VAL 315 HA 0.02 0.10 0.79 -0.75 4.13 4.29 2j3iA1 VAL 315 HB 0.02 0.01 0.15 -0.04 2.12 2.26 2j3iA1 VAL 315 HG13 0.05 0.03 -0.13 -0.04 0.97 0.88 2j3iA1 VAL 315 HG23 0.07 0.05 -0.10 -0.04 0.95 0.93 2j3iA1 ALA 316 H -0.02 0.38 0.15 -0.55 8.40 8.37 2j3iA1 ALA 316 HA -0.03 0.07 0.56 -0.75 4.34 4.19 2j3iA1 ALA 316 HB3 -0.05 0.02 0.10 -0.04 1.41 1.44 2j3iA1 ASP 317 H -0.06 0.19 0.13 -0.55 8.40 8.12 2j3iA1 ASP 317 HA -0.10 0.13 0.98 -0.75 4.63 4.88 2j3iA1 ASP 317 HB2 -0.06 -0.03 0.13 -0.04 2.71 2.71 2j3iA1 ASP 317 HB3 -0.08 -0.00 0.03 -0.04 2.70 2.61 2j3iA1 GLY 318 H -0.15 0.60 0.04 -0.55 8.43 8.37 2j3iA1 GLY 318 HA2 -0.16 0.11 0.35 -0.51 4.01 3.80 2j3iA1 GLY 318 HA3 -0.14 0.04 0.40 -0.51 4.01 3.80 2j3iA1 LEU 319 H -0.18 0.21 0.02 -0.55 8.37 7.87 2j3iA1 LEU 319 HA -0.26 0.12 0.16 -0.75 4.35 3.62 2j3iA1 LEU 319 HB2 -0.16 -0.03 -0.12 -0.04 1.64 1.29 2j3iA1 LEU 319 HB3 -0.04 0.02 -0.13 -0.04 1.64 1.45 2j3iA1 LEU 319 HG -0.19 0.02 -0.09 -0.04 1.64 1.35 2j3iA1 LEU 319 HD13 -0.07 -0.02 -0.31 -0.04 0.93 0.50 2j3iA1 LEU 319 HD23 -0.31 0.04 -0.20 -0.04 0.89 0.38 2j3iA1 GLU 320 H -0.21 0.04 -0.41 -0.55 8.60 7.48 2j3iA1 GLU 320 HA -0.69 0.08 0.42 -0.75 4.29 3.34 2j3iA1 GLU 320 HB2 -0.16 0.01 0.06 -0.04 2.09 1.95 2j3iA1 GLU 320 HB3 -0.17 0.04 -0.02 -0.04 1.99 1.79 2j3iA1 GLU 320 HG2 -0.34 -0.07 -0.01 -0.04 2.34 1.88 2j3iA1 GLU 320 HG3 -0.21 0.05 0.00 -0.04 2.34 2.14 2j3iA1 LYS 321 H -0.08 0.25 -0.30 -0.55 8.42 7.74 2j3iA1 LYS 321 HA 0.04 0.00 0.60 -0.75 4.32 4.21 2j3iA1 LYS 321 HB2 -0.03 -0.00 0.04 -0.04 1.87 1.83 2j3iA1 LYS 321 HB3 -0.05 0.11 0.11 -0.04 1.79 1.92 2j3iA1 LYS 321 HG2 -0.01 -0.06 -0.04 -0.04 1.46 1.31 2j3iA1 LYS 321 HG3 0.00 0.00 -0.01 -0.04 1.46 1.42 2j3iA1 LYS 321 HD2 -0.02 0.05 0.04 -0.04 1.69 1.72 2j3iA1 LYS 321 HD3 -0.03 -0.15 0.10 -0.04 1.68 1.55 2j3iA1 LYS 321 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2j3iA1 LYS 321 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.93 2j3iA1 ALA 322 H 0.08 0.43 -0.48 -0.55 8.40 7.88 2j3iA1 ALA 322 HA -0.11 0.14 0.63 -0.75 4.34 4.25 2j3iA1 ALA 322 HB3 -0.44 0.09 -0.11 -0.04 1.41 0.91 2j3iA1 PRO 323 HA -0.34 0.10 0.73 -0.51 4.44 4.43 2j3iA1 PRO 323 HB2 0.06 0.02 0.15 -0.04 2.28 2.47 2j3iA1 PRO 323 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 2j3iA1 PRO 323 HG2 -0.21 0.13 0.03 -0.04 2.03 1.94 2j3iA1 PRO 323 HG3 -0.32 0.07 -0.01 -0.04 2.03 1.73 2j3iA1 PRO 323 HD2 0.25 0.28 0.24 -0.04 3.68 4.41 2j3iA1 PRO 323 HD3 0.17 0.29 0.04 -0.04 3.65 4.10 2j3iA1 GLU 324 H 0.07 0.26 -0.02 -0.55 8.60 8.37 2j3iA1 GLU 324 HA 0.09 0.06 0.29 -0.75 4.29 3.97 2j3iA1 GLU 324 HB2 0.07 0.05 0.09 -0.04 2.09 2.27 2j3iA1 GLU 324 HB3 0.04 0.04 -0.11 -0.04 1.99 1.92 2j3iA1 GLU 324 HG2 0.06 -0.03 0.12 -0.04 2.34 2.45 2j3iA1 GLU 324 HG3 0.06 0.02 0.03 -0.04 2.34 2.41 2j3iA1 ALA 325 H 0.03 -0.04 -1.13 -0.55 8.40 6.71 2j3iA1 ALA 325 HA 0.03 0.12 0.64 -0.75 4.34 4.38 2j3iA1 ALA 325 HB3 -0.00 0.07 -0.12 -0.04 1.41 1.32 2j3iA1 LEU 326 H 0.08 0.44 -0.05 -0.55 8.37 8.30 2j3iA1 LEU 326 HA 0.11 0.02 0.25 -0.75 4.35 3.97 2j3iA1 LEU 326 HB2 0.18 0.13 0.12 -0.04 1.64 2.03 2j3iA1 LEU 326 HB3 0.08 -0.01 0.08 -0.04 1.64 1.75 2j3iA1 LEU 326 HG 0.32 -0.05 -0.11 -0.04 1.64 1.76 2j3iA1 LEU 326 HD13 0.15 0.01 0.03 -0.04 0.93 1.08 2j3iA1 LEU 326 HD23 0.05 0.01 -0.07 -0.04 0.89 0.84 2j3iA1 VAL 327 H 0.18 0.37 -0.15 -0.55 8.24 8.09 2j3iA1 VAL 327 HA 0.42 0.08 0.31 -0.75 4.13 4.19 2j3iA1 VAL 327 HB 0.18 0.04 -0.02 -0.04 2.12 2.29 2j3iA1 VAL 327 HG13 0.24 0.03 -0.03 -0.04 0.97 1.17 2j3iA1 VAL 327 HG23 0.36 -0.03 -0.25 -0.04 0.95 1.00 2j3iA1 GLY 328 H 0.10 0.24 -0.54 -0.55 8.43 7.69 2j3iA1 GLY 328 HA2 0.10 -0.05 0.34 -0.51 4.01 3.89 2j3iA1 GLY 328 HA3 0.04 0.13 0.31 -0.51 4.01 3.98 2j3iA1 LEU 329 H -0.11 0.60 -0.32 -0.55 8.37 7.99 2j3iA1 LEU 329 HA -0.15 -0.05 0.55 -0.75 4.35 3.95 2j3iA1 LEU 329 HB2 -1.04 0.13 0.11 -0.04 1.64 0.79 2j3iA1 LEU 329 HB3 -0.54 -0.09 -0.03 -0.04 1.64 0.95 2j3iA1 LEU 329 HG -0.15 0.09 0.08 -0.04 1.64 1.61 2j3iA1 LEU 329 HD13 -0.27 -0.02 -0.23 -0.04 0.93 0.37 2j3iA1 LEU 329 HD23 -0.12 -0.02 0.09 -0.04 0.89 0.80 2j3iA1 PHE 330 H -0.18 0.41 -0.02 -0.55 8.34 8.00 2j3iA1 PHE 330 HA -0.02 0.03 0.42 -0.75 4.62 4.30 2j3iA1 PHE 330 HB2 -0.15 0.18 0.15 -0.04 3.15 3.28 2j3iA1 PHE 330 HB3 -0.04 -0.01 0.12 -0.04 3.06 3.09 2j3iA1 PHE 330 HD2 0.09 0.02 0.05 -0.04 7.28 7.40 2j3iA1 PHE 330 HE2 0.16 -0.01 0.01 -0.04 7.38 7.50 2j3iA1 PHE 330 HZ 0.09 -0.07 0.10 -0.04 7.32 7.40 2j3iA1 HIS 331 H 0.02 0.05 -0.35 -0.55 8.41 7.58 2j3iA1 HIS 331 HA 0.04 0.16 0.81 -0.75 4.63 4.88 2j3iA1 HIS 331 HB2 -0.00 -0.08 0.09 -0.04 3.26 3.23 2j3iA1 HIS 331 HB3 -0.03 -0.00 0.03 -0.04 3.20 3.15 2j3iA1 HIS 331 HD2 -0.02 0.01 -0.11 -0.04 6.97 6.81 2j3iA1 HIS 331 HE1 -1.83 -0.01 -0.03 -0.04 7.75 5.83 2j3iA1 GLY 332 H 0.07 0.21 0.18 -0.55 8.43 8.34 2j3iA1 GLY 332 HA2 0.01 0.06 0.31 -0.51 4.01 3.88 2j3iA1 GLY 332 HA3 0.04 0.15 0.95 -0.51 4.01 4.64 2j3iA1 LYS 333 H 0.04 0.17 0.29 -0.55 8.42 8.36 2j3iA1 LYS 333 HA 0.01 0.05 0.44 -0.75 4.32 4.07 2j3iA1 LYS 333 HB2 0.04 -0.01 0.18 -0.04 1.87 2.04 2j3iA1 LYS 333 HB3 0.02 -0.06 0.20 -0.04 1.79 1.91 2j3iA1 LYS 333 HG2 0.00 -0.01 -0.14 -0.04 1.46 1.27 2j3iA1 LYS 333 HG3 0.01 0.00 0.04 -0.04 1.46 1.47 2j3iA1 LYS 333 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 2j3iA1 LYS 333 HD3 0.03 0.01 0.04 -0.04 1.68 1.71 2j3iA1 LYS 333 HE2 0.02 0.12 -0.08 -0.04 2.99 3.01 2j3iA1 LYS 333 HE3 0.02 -0.04 0.02 -0.04 2.99 2.95 2j3iA1 ASN 334 H -0.01 0.15 -0.19 -0.55 8.53 7.93 2j3iA1 ASN 334 HA -0.02 -0.01 0.12 -0.75 4.76 4.09 2j3iA1 ASN 334 HB2 -0.04 0.09 -0.06 -0.04 2.88 2.83 2j3iA1 ASN 334 HB3 -0.04 -0.01 -0.06 -0.04 2.79 2.64 2j3iA1 ASN 334 HD21 -0.05 -0.11 0.06 -0.04 7.03 6.89 2j3iA1 ASN 334 HD22 -0.06 0.09 -0.10 -0.04 7.74 7.63 2j3iA1 VAL 335 H -0.03 0.12 0.01 -0.55 8.24 7.79 2j3iA1 VAL 335 HA -0.04 0.12 0.97 -0.75 4.13 4.43 2j3iA1 VAL 335 HB -0.03 -0.02 0.13 -0.04 2.12 2.16 2j3iA1 VAL 335 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.72 2j3iA1 VAL 335 HG23 -0.02 0.05 -0.04 -0.04 0.95 0.90 2j3iA1 GLY 336 H -0.07 0.18 -0.18 -0.55 8.43 7.82 2j3iA1 GLY 336 HA2 -0.14 0.13 -0.02 -0.51 4.01 3.48 2j3iA1 GLY 336 HA3 -0.15 0.27 0.50 -0.51 4.01 4.12 2j3iA1 LYS 337 H -0.26 0.65 0.32 -0.55 8.42 8.58 2j3iA1 LYS 337 HA -0.06 -0.07 0.38 -0.75 4.32 3.82 2j3iA1 LYS 337 HB2 -0.20 0.06 0.12 -0.04 1.87 1.81 2j3iA1 LYS 337 HB3 0.04 -0.04 0.06 -0.04 1.79 1.81 2j3iA1 LYS 337 HG2 0.10 -0.07 0.02 -0.04 1.46 1.48 2j3iA1 LYS 337 HG3 0.28 -0.09 -0.12 -0.04 1.46 1.48 2j3iA1 LYS 337 HD2 0.07 0.06 -0.30 -0.04 1.69 1.48 2j3iA1 LYS 337 HD3 0.06 -0.01 -0.66 -0.04 1.68 1.03 2j3iA1 LYS 337 HE2 0.04 -0.03 0.02 -0.04 2.99 2.97 2j3iA1 LYS 337 HE3 0.05 0.08 -0.02 -0.04 2.99 3.05 2j3iA1 GLN 338 H -0.02 0.17 0.25 -0.55 8.47 8.32 2j3iA1 GLN 338 HA -0.00 0.33 0.97 -0.75 4.36 4.90 2j3iA1 GLN 338 HB2 -0.03 -0.05 0.14 -0.04 2.15 2.16 2j3iA1 GLN 338 HB3 -0.00 -0.03 0.27 -0.04 2.02 2.22 2j3iA1 GLN 338 HG2 0.01 -0.00 -0.12 -0.04 2.40 2.24 2j3iA1 GLN 338 HG3 0.00 0.20 -0.10 -0.04 2.39 2.45 2j3iA1 GLN 338 HE21 -0.00 -0.08 -0.05 -0.04 6.97 6.79 2j3iA1 GLN 338 HE22 0.00 0.38 0.05 -0.04 7.69 8.08 2j3iA1 VAL 339 H 0.03 0.51 0.25 -0.55 8.24 8.48 2j3iA1 VAL 339 HA 0.06 0.24 0.83 -0.75 4.13 4.51 2j3iA1 VAL 339 HB 0.10 -0.03 -0.10 -0.04 2.12 2.05 2j3iA1 VAL 339 HG13 0.09 0.01 -0.14 -0.04 0.97 0.90 2j3iA1 VAL 339 HG23 0.19 0.03 0.02 -0.04 0.95 1.15 2j3iA1 VAL 340 H 0.01 0.41 0.15 -0.55 8.24 8.26 2j3iA1 VAL 340 HA -0.09 0.15 0.64 -0.75 4.13 4.08 2j3iA1 VAL 340 HB -0.28 -0.08 -0.05 -0.04 2.12 1.67 2j3iA1 VAL 340 HG13 -0.32 0.02 -0.44 -0.04 0.97 0.19 2j3iA1 VAL 340 HG23 -0.18 -0.00 -0.34 -0.04 0.95 0.38 2j3iA1 VAL 341 H -0.10 0.69 0.04 -0.55 8.24 8.32 2j3iA1 VAL 341 HA -0.37 0.09 0.56 -0.75 4.13 3.65 2j3iA1 VAL 341 HB -0.15 0.01 0.30 -0.04 2.12 2.24 2j3iA1 VAL 341 HG13 -0.30 0.01 -0.20 -0.04 0.97 0.43 2j3iA1 VAL 341 HG23 -0.16 0.00 -0.00 -0.04 0.95 0.74 2j3iA1 VAL 342 H -0.28 0.64 0.30 -0.55 8.24 8.35 2j3iA1 VAL 342 HA -0.19 -0.03 0.88 -0.75 4.13 4.03 2j3iA1 VAL 342 HB -0.23 -0.12 -0.24 -0.04 2.12 1.49 2j3iA1 VAL 342 HG13 -0.15 0.08 -0.34 -0.04 0.97 0.52 2j3iA1 VAL 342 HG23 -0.18 0.05 -0.02 -0.04 0.95 0.76 2j3iA1 ALA 343 H -0.27 0.34 0.05 -0.55 8.40 7.97 2j3iA1 ALA 343 HA -0.12 -0.02 0.73 -0.75 4.34 4.18 2j3iA1 ALA 343 HB3 -0.08 0.02 -0.01 -0.04 1.41 1.29 2j3iA1 ARG 344 H -0.09 0.14 0.10 -0.55 8.46 8.06 2j3iA1 ARG 344 HA -0.15 0.09 0.28 -0.75 4.34 3.80 2j3iA1 ARG 344 HB2 -0.06 -0.04 0.10 -0.04 1.90 1.86 2j3iA1 ARG 344 HB3 -0.04 0.11 -0.03 -0.04 1.80 1.80 2j3iA1 ARG 344 HG2 -0.07 0.03 -0.00 -0.04 1.67 1.59 2j3iA1 ARG 344 HG3 -0.13 -0.06 -0.09 -0.04 1.67 1.35 2j3iA1 ARG 344 HD2 -0.07 -0.01 -0.00 -0.04 3.22 3.09 2j3iA1 ARG 344 HD3 -0.05 0.03 -0.02 -0.04 3.22 3.14 2j3iA1 GLU 345 H -0.03 -0.02 -0.19 -0.55 8.60 7.82 2j3iA1 GLU 345 HA 0.01 0.06 0.11 -0.75 4.29 3.72 2j3iA1 GLU 345 HB2 0.05 0.25 0.30 -0.04 2.09 2.64 2j3iA1 GLU 345 HB3 0.04 0.00 0.08 -0.04 1.99 2.07 2j3iA1 GLU 345 HG2 0.07 0.09 -0.29 -0.04 2.34 2.17 2j3iA1 GLU 345 HG3 0.09 -0.01 -0.06 -0.04 2.34 2.31