============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 14 1.000 81.282 33.330 58.441 -99.200 -91.000 HIS 24 0.900 69.246 44.392 64.000 -99.200 -91.000 TYR 30 0.840 73.565 33.249 69.822 -99.200 -91.000 PHE 36 1.000 80.870 29.135 57.122 -99.200 -91.000 TYR 68 0.840 62.378 29.534 58.656 -99.200 -91.000 TYR 75 0.840 65.313 21.886 65.642 -99.200 -91.000 PHE 78 1.000 73.543 21.188 59.865 -99.200 -91.000 TYR 89 0.840 61.660 33.032 70.130 -99.200 -91.000 HIS 90 0.900 61.849 28.803 72.464 -99.200 -91.000 PHE 93 1.000 65.243 24.578 76.860 -99.200 -91.000 PHE 110 1.000 44.165 23.515 81.445 -99.200 -91.000 TYR 119 0.840 35.604 41.499 81.865 -99.200 -91.000 TYR 134 0.840 56.642 11.366 55.786 -99.200 -91.000 PHE 136 1.000 61.304 18.979 60.648 -99.200 -91.000 TYR 145 0.840 55.771 19.534 50.189 -99.200 -91.000 TYR 167 0.840 42.909 17.196 53.303 -99.200 -91.000 TYR 168 0.840 36.592 21.780 52.812 -99.200 -91.000 HIS 185 0.900 38.339 35.642 59.262 -99.200 -91.000 PHE 186 1.000 37.877 27.566 59.799 -99.200 -91.000 PHE 188 1.000 47.600 26.136 54.024 -99.200 -91.000 PHE 194 1.000 61.043 37.532 56.843 -99.200 -91.000 HIS 199 0.900 64.798 27.459 47.919 -99.200 -91.000 PHE 203 1.000 58.644 19.913 44.303 -99.200 -91.000 TRP 204 1.040 50.996 26.839 47.337 -99.200 -91.000 TRP6 204 1.020 51.524 26.636 49.633 -99.200 -91.000 TYR 211 0.840 39.071 17.162 59.342 -99.200 -91.000 HIS 212 0.900 35.615 23.445 58.124 -99.200 -91.000 PHE 218 1.000 40.856 19.217 64.864 -99.200 -91.000 TRP 221 1.040 45.456 26.149 58.060 -99.200 -91.000 TRP6 221 1.020 46.447 28.298 58.358 -99.200 -91.000 HIS 227 0.900 56.527 17.307 58.103 -99.200 -91.000 PHE 243 1.000 45.608 21.512 76.639 -99.200 -91.000 PHE 259 1.000 51.764 13.750 65.948 -99.200 -91.000 PHE 267 1.000 55.241 16.623 70.604 -99.200 -91.000 PHE 270 1.000 60.591 25.609 57.837 -99.200 -91.000 HIS 284 0.900 41.088 37.300 68.683 -99.200 -91.000 TYR 299 0.840 49.936 37.136 86.904 -99.200 -91.000 TYR 307 0.840 44.139 45.422 74.359 -99.200 -91.000 TYR 320 0.840 48.128 21.734 84.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j1qA1 MET 1 HA -0.00 -0.09 0.19 -0.75 4.52 3.86 2j1qA1 MET 1 HB2 -0.01 0.04 0.20 -0.04 2.15 2.34 2j1qA1 MET 1 HB3 0.00 -0.06 -0.05 -0.04 2.03 1.88 2j1qA1 MET 1 HG2 -0.01 -0.01 0.06 -0.04 2.63 2.62 2j1qA1 MET 1 HG3 -0.03 -0.04 0.08 -0.04 2.56 2.53 2j1qA1 MET 1 HE3 -0.02 -0.02 0.01 -0.04 2.10 2.02 2j1qA1 ALA 2 H 0.01 0.67 0.06 -0.55 8.40 8.60 2j1qA1 ALA 2 HA 0.02 -0.02 0.53 -0.75 4.34 4.12 2j1qA1 ALA 2 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.37 2j1qA1 SER 3 H 0.02 0.05 0.18 -0.55 8.46 8.16 2j1qA1 SER 3 HA 0.01 0.18 0.49 -0.75 4.49 4.42 2j1qA1 SER 3 HB2 0.01 -0.03 0.18 -0.04 3.95 4.08 2j1qA1 SER 3 HB3 0.01 0.15 0.18 -0.04 3.93 4.24 2j1qA1 ALA 4 H 0.01 0.20 0.18 -0.55 8.40 8.23 2j1qA1 ALA 4 HA 0.01 0.16 0.50 -0.75 4.34 4.25 2j1qA1 ALA 4 HB3 0.01 0.03 0.10 -0.04 1.41 1.51 2j1qA1 GLU 5 H 0.01 0.07 -0.20 -0.55 8.60 7.93 2j1qA1 GLU 5 HA 0.02 0.12 0.43 -0.75 4.29 4.10 2j1qA1 GLU 5 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 2j1qA1 GLU 5 HB3 0.02 0.06 0.01 -0.04 1.99 2.04 2j1qA1 GLU 5 HG2 0.01 0.06 0.02 -0.04 2.34 2.40 2j1qA1 GLU 5 HG3 0.02 0.04 0.00 -0.04 2.34 2.36 2j1qA1 VAL 6 H 0.02 0.08 -0.18 -0.55 8.24 7.61 2j1qA1 VAL 6 HA 0.03 0.04 0.44 -0.75 4.13 3.89 2j1qA1 VAL 6 HB 0.02 0.13 0.12 -0.04 2.12 2.34 2j1qA1 VAL 6 HG13 0.03 0.02 -0.06 -0.04 0.97 0.92 2j1qA1 VAL 6 HG23 0.02 -0.00 0.07 -0.04 0.95 1.00 2j1qA1 VAL 7 H 0.02 0.46 -0.28 -0.55 8.24 7.88 2j1qA1 VAL 7 HA 0.01 0.05 0.40 -0.75 4.13 3.84 2j1qA1 VAL 7 HB 0.01 0.06 0.10 -0.04 2.12 2.25 2j1qA1 VAL 7 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.76 2j1qA1 VAL 7 HG23 -0.02 0.08 -0.10 -0.04 0.95 0.87 2j1qA1 SER 8 H 0.03 0.57 -0.06 -0.55 8.46 8.46 2j1qA1 SER 8 HA 0.06 0.02 0.49 -0.75 4.49 4.31 2j1qA1 SER 8 HB2 0.03 0.06 0.14 -0.04 3.95 4.14 2j1qA1 SER 8 HB3 0.04 -0.03 0.01 -0.04 3.93 3.90 2j1qA1 LYS 9 H 0.05 0.59 -0.13 -0.55 8.42 8.38 2j1qA1 LYS 9 HA 0.05 0.02 0.51 -0.75 4.32 4.15 2j1qA1 LYS 9 HB2 0.05 0.09 0.19 -0.04 1.87 2.15 2j1qA1 LYS 9 HB3 0.05 -0.04 0.06 -0.04 1.79 1.82 2j1qA1 LYS 9 HG2 0.03 -0.03 0.03 -0.04 1.46 1.46 2j1qA1 LYS 9 HG3 0.03 0.05 0.08 -0.04 1.46 1.58 2j1qA1 LYS 9 HD2 0.03 -0.03 -0.13 -0.04 1.69 1.51 2j1qA1 LYS 9 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 2j1qA1 LYS 9 HE2 0.02 -0.06 -0.07 -0.04 2.99 2.85 2j1qA1 LYS 9 HE3 0.02 -0.02 -0.05 -0.04 2.99 2.90 2j1qA1 LEU 10 H 0.10 0.65 -0.10 -0.55 8.37 8.47 2j1qA1 LEU 10 HA 0.17 -0.02 0.53 -0.75 4.35 4.27 2j1qA1 LEU 10 HB2 0.13 0.17 0.20 -0.04 1.64 2.10 2j1qA1 LEU 10 HB3 0.43 -0.04 0.01 -0.04 1.64 2.00 2j1qA1 LEU 10 HG 0.08 0.02 0.04 -0.04 1.64 1.74 2j1qA1 LEU 10 HD13 0.00 -0.06 0.03 -0.04 0.93 0.87 2j1qA1 LEU 10 HD23 0.14 -0.04 -0.11 -0.04 0.89 0.84 2j1qA1 GLU 11 H 0.19 0.52 -0.14 -0.55 8.60 8.63 2j1qA1 GLU 11 HA 0.30 0.01 0.45 -0.75 4.29 4.30 2j1qA1 GLU 11 HB2 0.11 0.18 0.18 -0.04 2.09 2.53 2j1qA1 GLU 11 HB3 0.13 -0.05 -0.00 -0.04 1.99 2.03 2j1qA1 GLU 11 HG2 0.16 0.24 0.03 -0.04 2.34 2.73 2j1qA1 GLU 11 HG3 0.10 -0.05 -0.00 -0.04 2.34 2.35 2j1qA1 ALA 12 H 0.09 0.49 -0.15 -0.55 8.40 8.28 2j1qA1 ALA 12 HA 0.04 0.02 0.47 -0.75 4.34 4.11 2j1qA1 ALA 12 HB3 0.04 0.04 0.12 -0.04 1.41 1.57 2j1qA1 ALA 13 H 0.07 0.52 -0.12 -0.55 8.40 8.32 2j1qA1 ALA 13 HA 0.01 0.03 0.46 -0.75 4.34 4.08 2j1qA1 ALA 13 HB3 0.07 0.02 0.09 -0.04 1.41 1.55 2j1qA1 PHE 14 H 0.03 0.58 -0.14 -0.55 8.34 8.26 2j1qA1 PHE 14 HA -0.28 0.04 0.43 -0.75 4.62 4.05 2j1qA1 PHE 14 HB2 -1.36 0.02 0.10 -0.04 3.15 1.87 2j1qA1 PHE 14 HB3 -0.58 0.10 0.14 -0.04 3.06 2.67 2j1qA1 PHE 14 HD2 -0.39 0.01 -0.06 -0.04 7.28 6.80 2j1qA1 PHE 14 HE2 -0.08 0.16 -0.11 -0.04 7.38 7.30 2j1qA1 PHE 14 HZ -0.04 -0.14 -0.11 -0.04 7.32 6.99 2j1qA1 ALA 15 H -0.01 0.48 -0.24 -0.55 8.40 8.08 2j1qA1 ALA 15 HA -0.17 0.00 0.38 -0.75 4.34 3.80 2j1qA1 ALA 15 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2j1qA1 LYS 16 H -0.06 0.49 -0.15 -0.55 8.42 8.14 2j1qA1 LYS 16 HA -0.06 -0.02 0.49 -0.75 4.32 3.97 2j1qA1 LYS 16 HB2 -0.03 0.01 0.13 -0.04 1.87 1.94 2j1qA1 LYS 16 HB3 -0.05 0.18 0.16 -0.04 1.79 2.04 2j1qA1 LYS 16 HG2 -0.04 0.05 -0.15 -0.04 1.46 1.27 2j1qA1 LYS 16 HG3 -0.04 -0.08 0.05 -0.04 1.46 1.36 2j1qA1 LYS 16 HD2 -0.01 -0.07 -0.01 -0.04 1.69 1.55 2j1qA1 LYS 16 HD3 -0.01 -0.02 -0.03 -0.04 1.68 1.58 2j1qA1 LYS 16 HE2 -0.02 0.34 0.04 -0.04 2.99 3.31 2j1qA1 LYS 16 HE3 -0.02 -0.09 0.01 -0.04 2.99 2.85 2j1qA1 LEU 17 H -0.15 0.47 -0.13 -0.55 8.37 8.01 2j1qA1 LEU 17 HA -0.11 0.02 0.53 -0.75 4.35 4.04 2j1qA1 LEU 17 HB2 -0.27 0.08 0.20 -0.04 1.64 1.60 2j1qA1 LEU 17 HB3 -0.20 0.02 -0.04 -0.04 1.64 1.37 2j1qA1 LEU 17 HG -0.06 0.00 0.01 -0.04 1.64 1.56 2j1qA1 LEU 17 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 2j1qA1 LEU 17 HD23 -0.05 -0.00 -0.05 -0.04 0.89 0.75 2j1qA1 GLN 18 H -0.40 0.53 -0.09 -0.55 8.47 7.96 2j1qA1 GLN 18 HA -0.26 0.07 0.36 -0.75 4.36 3.78 2j1qA1 GLN 18 HB2 -0.31 0.05 0.13 -0.04 2.15 1.98 2j1qA1 GLN 18 HB3 -0.22 -0.07 -0.00 -0.04 2.02 1.68 2j1qA1 GLN 18 HG2 -1.36 0.14 0.00 -0.04 2.40 1.14 2j1qA1 GLN 18 HG3 -0.50 -0.12 -0.00 -0.04 2.39 1.73 2j1qA1 GLN 18 HE21 -0.16 0.06 -0.00 -0.04 6.97 6.82 2j1qA1 GLN 18 HE22 -0.18 -0.06 0.02 -0.04 7.69 7.42 2j1qA1 ASN 19 H -0.14 0.53 -0.20 -0.55 8.53 8.16 2j1qA1 ASN 19 HA -0.07 -0.02 0.53 -0.75 4.76 4.44 2j1qA1 ASN 19 HB2 -0.07 0.02 0.13 -0.04 2.88 2.92 2j1qA1 ASN 19 HB3 -0.07 0.13 0.12 -0.04 2.79 2.93 2j1qA1 ASN 19 HD21 -0.03 -0.08 -0.03 -0.04 7.03 6.85 2j1qA1 ASN 19 HD22 -0.04 0.07 -0.09 -0.04 7.74 7.63 2j1qA1 ALA 20 H -0.10 0.41 -0.44 -0.55 8.40 7.72 2j1qA1 ALA 20 HA -0.05 -0.07 0.49 -0.75 4.34 3.95 2j1qA1 ALA 20 HB3 -0.07 0.02 0.17 -0.04 1.41 1.49 2j1qA1 SER 21 H -0.04 0.23 0.27 -0.55 8.46 8.37 2j1qA1 SER 21 HA -0.04 0.18 0.52 -0.75 4.49 4.40 2j1qA1 SER 21 HB2 -0.02 -0.02 0.10 -0.04 3.95 3.97 2j1qA1 SER 21 HB3 -0.03 0.07 0.13 -0.04 3.93 4.07 2j1qA1 ASP 22 H -0.04 0.02 -0.18 -0.55 8.40 7.66 2j1qA1 ASP 22 HA 0.01 0.14 0.37 -0.75 4.63 4.40 2j1qA1 ASP 22 HB2 -0.02 -0.00 0.11 -0.04 2.71 2.76 2j1qA1 ASP 22 HB3 -0.01 -0.04 0.04 -0.04 2.70 2.65 2j1qA1 CYS 23 H -0.08 0.29 -0.72 -0.55 8.50 7.44 2j1qA1 CYS 23 HA -0.29 0.06 0.48 -0.75 4.58 4.08 2j1qA1 CYS 23 HB2 -0.10 -0.12 0.05 -0.04 2.97 2.76 2j1qA1 CYS 23 HB3 -0.09 0.27 0.16 -0.04 2.97 3.26 2j1qA1 HIS 24 H -0.58 0.17 0.15 -0.55 8.41 7.61 2j1qA1 HIS 24 HA -0.03 0.23 0.76 -0.75 4.63 4.84 2j1qA1 HIS 24 HB2 -0.02 -0.04 0.19 -0.04 3.26 3.34 2j1qA1 HIS 24 HB3 -0.03 0.07 -0.05 -0.04 3.20 3.16 2j1qA1 HIS 24 HD2 -0.02 0.02 -0.21 -0.04 6.97 6.72 2j1qA1 HIS 24 HE1 -0.00 -0.06 -0.01 -0.04 7.75 7.64 2j1qA1 SER 25 H -0.05 0.07 0.00 -0.55 8.46 7.94 2j1qA1 SER 25 HA 0.03 0.31 0.60 -0.75 4.49 4.68 2j1qA1 SER 25 HB2 -0.01 -0.08 -0.36 -0.04 3.95 3.46 2j1qA1 SER 25 HB3 -0.02 0.28 -0.04 -0.04 3.93 4.11 2j1qA1 LEU 26 H 0.04 0.50 0.35 -0.55 8.37 8.70 2j1qA1 LEU 26 HA 0.08 0.09 0.55 -0.75 4.35 4.32 2j1qA1 LEU 26 HB2 0.07 -0.04 0.20 -0.04 1.64 1.83 2j1qA1 LEU 26 HB3 0.25 -0.04 0.07 -0.04 1.64 1.88 2j1qA1 LEU 26 HG 0.09 0.16 0.16 -0.04 1.64 2.00 2j1qA1 LEU 26 HD13 0.14 -0.01 0.02 -0.04 0.93 1.05 2j1qA1 LEU 26 HD23 0.18 0.01 -0.00 -0.04 0.89 1.04 2j1qA1 LEU 27 H 0.03 0.42 -0.14 -0.55 8.37 8.14 2j1qA1 LEU 27 HA 0.08 0.00 0.28 -0.75 4.35 3.96 2j1qA1 LEU 27 HB2 0.01 -0.01 -0.04 -0.04 1.64 1.57 2j1qA1 LEU 27 HB3 0.01 -0.05 0.04 -0.04 1.64 1.60 2j1qA1 LEU 27 HG 0.03 0.05 -0.38 -0.04 1.64 1.30 2j1qA1 LEU 27 HD13 0.06 -0.03 -0.07 -0.04 0.93 0.85 2j1qA1 LEU 27 HD23 0.02 0.07 -0.10 -0.04 0.89 0.85 2j1qA1 LYS 28 H 0.00 0.08 -0.29 -0.55 8.42 7.66 2j1qA1 LYS 28 HA -0.02 0.04 0.25 -0.75 4.32 3.84 2j1qA1 LYS 28 HB2 -0.04 -0.05 0.00 -0.04 1.87 1.74 2j1qA1 LYS 28 HB3 -0.03 0.09 -0.05 -0.04 1.79 1.76 2j1qA1 LYS 28 HG2 -0.04 0.27 -0.10 -0.04 1.46 1.54 2j1qA1 LYS 28 HG3 -0.05 -0.02 -0.35 -0.04 1.46 1.00 2j1qA1 LYS 28 HD2 -0.10 -0.11 -0.06 -0.04 1.69 1.38 2j1qA1 LYS 28 HD3 -0.08 -0.03 0.02 -0.04 1.68 1.55 2j1qA1 LYS 28 HE2 -0.07 0.17 0.10 -0.04 2.99 3.15 2j1qA1 LYS 28 HE3 -0.06 -0.09 -0.03 -0.04 2.99 2.77 2j1qA1 LYS 29 H -0.05 0.38 -0.38 -0.55 8.42 7.81 2j1qA1 LYS 29 HA -0.16 0.02 0.34 -0.75 4.32 3.77 2j1qA1 LYS 29 HB2 -0.16 0.08 0.03 -0.04 1.87 1.77 2j1qA1 LYS 29 HB3 -0.40 0.05 0.09 -0.04 1.79 1.49 2j1qA1 LYS 29 HG2 -0.98 -0.04 -0.14 -0.04 1.46 0.26 2j1qA1 LYS 29 HG3 -0.29 -0.03 0.01 -0.04 1.46 1.11 2j1qA1 LYS 29 HD2 -0.14 0.03 -0.03 -0.04 1.69 1.51 2j1qA1 LYS 29 HD3 -0.31 -0.01 -0.03 -0.04 1.68 1.28 2j1qA1 LYS 29 HE2 -0.22 -0.03 -0.04 -0.04 2.99 2.66 2j1qA1 LYS 29 HE3 -0.14 -0.02 -0.02 -0.04 2.99 2.77 2j1qA1 TYR 30 H 0.06 0.47 -0.23 -0.55 8.29 8.03 2j1qA1 TYR 30 HA 0.06 0.15 0.70 -0.75 4.56 4.72 2j1qA1 TYR 30 HB2 0.05 0.09 0.03 -0.04 3.06 3.19 2j1qA1 TYR 30 HB3 0.06 -0.04 0.11 -0.04 2.98 3.07 2j1qA1 TYR 30 HD2 0.05 0.03 -0.02 -0.04 7.15 7.17 2j1qA1 TYR 30 HE2 0.04 -0.03 -0.05 -0.04 6.85 6.78 2j1qA1 LEU 31 H 0.13 0.67 -0.06 -0.55 8.37 8.56 2j1qA1 LEU 31 HA 0.19 -0.02 0.69 -0.75 4.35 4.45 2j1qA1 LEU 31 HB2 0.15 -0.02 0.06 -0.04 1.64 1.79 2j1qA1 LEU 31 HB3 0.16 0.08 0.11 -0.04 1.64 1.95 2j1qA1 LEU 31 HG 0.36 -0.00 -0.10 -0.04 1.64 1.85 2j1qA1 LEU 31 HD13 0.24 -0.03 -0.09 -0.04 0.93 1.01 2j1qA1 LEU 31 HD23 0.23 -0.01 -0.06 -0.04 0.89 1.00 2j1qA1 THR 32 H 0.17 0.34 -0.08 -0.55 8.28 8.16 2j1qA1 THR 32 HA 0.18 0.25 0.47 -0.75 4.39 4.53 2j1qA1 THR 32 HB 0.11 -0.09 0.15 -0.04 4.32 4.45 2j1qA1 THR 32 HG23 0.09 0.09 0.01 -0.04 1.22 1.37 2j1qA1 LYS 33 H 0.22 0.23 0.15 -0.55 8.42 8.47 2j1qA1 LYS 33 HA -0.08 0.11 0.44 -0.75 4.32 4.04 2j1qA1 LYS 33 HB2 0.28 0.09 0.14 -0.04 1.87 2.34 2j1qA1 LYS 33 HB3 0.12 -0.03 0.13 -0.04 1.79 1.97 2j1qA1 LYS 33 HG2 0.10 0.03 -0.01 -0.04 1.46 1.54 2j1qA1 LYS 33 HG3 0.06 -0.03 -0.15 -0.04 1.46 1.30 2j1qA1 LYS 33 HD2 -0.11 -0.03 0.06 -0.04 1.69 1.58 2j1qA1 LYS 33 HD3 0.27 0.05 0.02 -0.04 1.68 1.98 2j1qA1 LYS 33 HE2 0.06 -0.03 -0.01 -0.04 2.99 2.97 2j1qA1 LYS 33 HE3 0.12 0.03 -0.01 -0.04 2.99 3.08 2j1qA1 GLU 34 H 0.09 0.10 -0.18 -0.55 8.60 8.06 2j1qA1 GLU 34 HA 0.03 0.08 0.32 -0.75 4.29 3.97 2j1qA1 GLU 34 HB2 0.06 -0.01 0.08 -0.04 2.09 2.18 2j1qA1 GLU 34 HB3 0.04 0.05 0.00 -0.04 1.99 2.04 2j1qA1 GLU 34 HG2 0.04 0.06 0.03 -0.04 2.34 2.43 2j1qA1 GLU 34 HG3 0.04 0.03 0.02 -0.04 2.34 2.39 2j1qA1 VAL 35 H 0.09 0.08 -0.20 -0.55 8.24 7.65 2j1qA1 VAL 35 HA 0.05 0.05 0.39 -0.75 4.13 3.87 2j1qA1 VAL 35 HB 0.13 -0.01 0.18 -0.04 2.12 2.38 2j1qA1 VAL 35 HG13 0.11 0.01 -0.22 -0.04 0.97 0.83 2j1qA1 VAL 35 HG23 0.10 0.03 0.06 -0.04 0.95 1.10 2j1qA1 PHE 36 H 0.14 0.73 -0.17 -0.55 8.34 8.49 2j1qA1 PHE 36 HA -0.08 -0.02 0.39 -0.75 4.62 4.15 2j1qA1 PHE 36 HB2 -0.34 0.08 -0.03 -0.04 3.15 2.82 2j1qA1 PHE 36 HB3 -0.58 0.08 0.11 -0.04 3.06 2.63 2j1qA1 PHE 36 HD2 -0.37 0.01 -0.06 -0.04 7.28 6.83 2j1qA1 PHE 36 HE2 -0.09 -0.03 -0.07 -0.04 7.38 7.15 2j1qA1 PHE 36 HZ -0.02 -0.07 -0.55 -0.04 7.32 6.65 2j1qA1 ASP 37 H -0.05 0.63 -0.13 -0.55 8.40 8.31 2j1qA1 ASP 37 HA -0.34 -0.01 0.41 -0.75 4.63 3.94 2j1qA1 ASP 37 HB2 -0.04 0.10 0.13 -0.04 2.71 2.86 2j1qA1 ASP 37 HB3 -0.07 -0.04 -0.00 -0.04 2.70 2.55 2j1qA1 GLN 38 H -0.05 0.44 -0.21 -0.55 8.47 8.10 2j1qA1 GLN 38 HA -0.04 0.01 0.48 -0.75 4.36 4.05 2j1qA1 GLN 38 HB2 -0.01 0.08 0.15 -0.04 2.15 2.33 2j1qA1 GLN 38 HB3 0.00 0.13 0.19 -0.04 2.02 2.30 2j1qA1 GLN 38 HG2 -0.00 -0.01 -0.10 -0.04 2.40 2.25 2j1qA1 GLN 38 HG3 -0.01 -0.03 0.06 -0.04 2.39 2.37 2j1qA1 GLN 38 HE21 0.02 -0.02 -0.00 -0.04 6.97 6.93 2j1qA1 GLN 38 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 2j1qA1 LEU 39 H -0.08 0.44 -0.19 -0.55 8.37 7.99 2j1qA1 LEU 39 HA 0.05 0.15 0.70 -0.75 4.35 4.49 2j1qA1 LEU 39 HB2 0.05 0.09 0.06 -0.04 1.64 1.80 2j1qA1 LEU 39 HB3 0.29 -0.12 0.02 -0.04 1.64 1.80 2j1qA1 LEU 39 HG 0.07 0.16 0.01 -0.04 1.64 1.84 2j1qA1 LEU 39 HD13 0.20 -0.06 -0.06 -0.04 0.93 0.96 2j1qA1 LEU 39 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 2j1qA1 LYS 40 H -0.33 0.69 0.07 -0.55 8.42 8.29 2j1qA1 LYS 40 HA -0.17 -0.08 0.37 -0.75 4.32 3.69 2j1qA1 LYS 40 HB2 -0.40 -0.09 0.07 -0.04 1.87 1.41 2j1qA1 LYS 40 HB3 -1.26 0.09 0.11 -0.04 1.79 0.69 2j1qA1 LYS 40 HG2 -0.38 0.15 0.09 -0.04 1.46 1.28 2j1qA1 LYS 40 HG3 -0.24 -0.04 -0.13 -0.04 1.46 1.00 2j1qA1 LYS 40 HD2 -0.47 -0.05 -0.06 -0.04 1.69 1.06 2j1qA1 LYS 40 HD3 -0.98 0.00 -0.15 -0.04 1.68 0.51 2j1qA1 LYS 40 HE2 -0.18 0.12 0.04 -0.04 2.99 2.92 2j1qA1 LYS 40 HE3 -0.12 -0.05 -0.04 -0.04 2.99 2.74 2j1qA1 GLY 41 H -0.09 0.21 -0.42 -0.55 8.43 7.58 2j1qA1 GLY 41 HA2 -0.03 0.07 0.49 -0.51 4.01 4.03 2j1qA1 GLY 41 HA3 -0.04 0.04 0.27 -0.51 4.01 3.78 2j1qA1 LYS 42 H 0.07 0.45 -0.22 -0.55 8.42 8.17 2j1qA1 LYS 42 HA -0.01 0.14 0.56 -0.75 4.32 4.26 2j1qA1 LYS 42 HB2 0.05 0.03 0.06 -0.04 1.87 1.98 2j1qA1 LYS 42 HB3 -0.18 -0.07 0.01 -0.04 1.79 1.50 2j1qA1 LYS 42 HG2 -0.05 0.00 -0.02 -0.04 1.46 1.35 2j1qA1 LYS 42 HG3 -0.01 0.01 0.06 -0.04 1.46 1.48 2j1qA1 LYS 42 HD2 -0.08 -0.01 0.07 -0.04 1.69 1.64 2j1qA1 LYS 42 HD3 -0.17 -0.07 0.04 -0.04 1.68 1.44 2j1qA1 LYS 42 HE2 -0.04 0.21 0.11 -0.04 2.99 3.23 2j1qA1 LYS 42 HE3 -0.04 -0.05 0.02 -0.04 2.99 2.88 2j1qA1 GLN 43 H -0.03 0.28 0.15 -0.55 8.47 8.33 2j1qA1 GLN 43 HA 0.15 0.30 0.81 -0.75 4.36 4.86 2j1qA1 GLN 43 HB2 0.05 -0.01 -0.44 -0.04 2.15 1.72 2j1qA1 GLN 43 HB3 0.02 -0.00 -0.18 -0.04 2.02 1.82 2j1qA1 GLN 43 HG2 0.03 0.13 -0.24 -0.04 2.40 2.28 2j1qA1 GLN 43 HG3 0.07 0.01 -0.42 -0.04 2.39 2.00 2j1qA1 GLN 43 HE21 0.02 -0.04 -0.03 -0.04 6.97 6.88 2j1qA1 GLN 43 HE22 0.02 0.02 -0.08 -0.04 7.69 7.60 2j1qA1 THR 44 H 0.08 0.57 0.17 -0.55 8.28 8.55 2j1qA1 THR 44 HA -0.06 0.17 0.56 -0.75 4.39 4.30 2j1qA1 THR 44 HB -0.02 -0.10 0.10 -0.04 4.32 4.26 2j1qA1 THR 44 HG23 0.03 0.06 -0.11 -0.04 1.22 1.15 2j1qA1 LYS 45 H -0.03 0.11 0.16 -0.55 8.42 8.12 2j1qA1 LYS 45 HA -0.01 0.19 0.38 -0.75 4.32 4.12 2j1qA1 LYS 45 HB2 -0.02 -0.10 0.12 -0.04 1.87 1.83 2j1qA1 LYS 45 HB3 -0.01 0.08 0.05 -0.04 1.79 1.86 2j1qA1 LYS 45 HG2 -0.02 0.09 0.06 -0.04 1.46 1.55 2j1qA1 LYS 45 HG3 -0.03 -0.05 0.11 -0.04 1.46 1.45 2j1qA1 LYS 45 HD2 -0.02 0.04 0.03 -0.04 1.69 1.70 2j1qA1 LYS 45 HD3 -0.02 0.04 0.03 -0.04 1.68 1.69 2j1qA1 LYS 45 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.94 2j1qA1 LYS 45 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 2j1qA1 MET 46 H -0.01 -0.10 -0.22 -0.55 8.47 7.60 2j1qA1 MET 46 HA 0.00 0.22 0.60 -0.75 4.52 4.60 2j1qA1 MET 46 HB2 -0.00 -0.18 0.01 -0.04 2.15 1.93 2j1qA1 MET 46 HB3 0.01 0.12 0.07 -0.04 2.03 2.20 2j1qA1 MET 46 HG2 -0.01 0.14 -0.03 -0.04 2.63 2.69 2j1qA1 MET 46 HG3 -0.01 -0.09 -0.08 -0.04 2.56 2.33 2j1qA1 MET 46 HE3 -0.00 0.04 -0.29 -0.04 2.10 1.80 2j1qA1 GLY 47 H 0.02 0.30 -0.55 -0.55 8.43 7.65 2j1qA1 GLY 47 HA2 0.03 0.11 0.18 -0.51 4.01 3.81 2j1qA1 GLY 47 HA3 0.03 0.19 0.57 -0.51 4.01 4.29 2j1qA1 ALA 48 H 0.05 -0.12 -0.14 -0.55 8.40 7.64 2j1qA1 ALA 48 HA 0.07 0.17 0.59 -0.75 4.34 4.41 2j1qA1 ALA 48 HB3 0.09 0.00 -0.06 -0.04 1.41 1.41 2j1qA1 THR 49 H 0.05 0.08 0.22 -0.55 8.28 8.08 2j1qA1 THR 49 HA 0.24 0.43 0.95 -0.75 4.39 5.26 2j1qA1 THR 49 HB 0.05 0.11 0.22 -0.04 4.32 4.66 2j1qA1 THR 49 HG23 0.05 0.05 -0.04 -0.04 1.22 1.24 2j1qA1 LEU 50 H -0.04 0.41 0.17 -0.55 8.37 8.35 2j1qA1 LEU 50 HA -0.88 0.08 0.55 -0.75 4.35 3.35 2j1qA1 LEU 50 HB2 -0.19 0.16 0.04 -0.04 1.64 1.61 2j1qA1 LEU 50 HB3 -0.07 0.04 0.07 -0.04 1.64 1.63 2j1qA1 LEU 50 HG -0.06 -0.06 -0.03 -0.04 1.64 1.45 2j1qA1 LEU 50 HD13 -0.24 0.00 0.01 -0.04 0.93 0.66 2j1qA1 LEU 50 HD23 0.08 0.01 -0.10 -0.04 0.89 0.84 2j1qA1 MET 51 H -0.04 0.11 -0.21 -0.55 8.47 7.79 2j1qA1 MET 51 HA 0.02 0.11 0.46 -0.75 4.52 4.36 2j1qA1 MET 51 HB2 0.03 0.04 0.08 -0.04 2.15 2.26 2j1qA1 MET 51 HB3 0.02 -0.02 0.03 -0.04 2.03 2.03 2j1qA1 MET 51 HG2 0.04 0.03 -0.04 -0.04 2.63 2.62 2j1qA1 MET 51 HG3 0.06 0.02 -0.12 -0.04 2.56 2.48 2j1qA1 MET 51 HE3 0.07 0.03 -0.18 -0.04 2.10 1.98 2j1qA1 ASP 52 H -0.02 0.08 -0.22 -0.55 8.40 7.69 2j1qA1 ASP 52 HA 0.08 0.16 0.47 -0.75 4.63 4.59 2j1qA1 ASP 52 HB2 0.02 0.05 0.06 -0.04 2.71 2.79 2j1qA1 ASP 52 HB3 0.08 0.05 0.04 -0.04 2.70 2.83 2j1qA1 VAL 53 H -0.13 0.17 -0.52 -0.55 8.24 7.22 2j1qA1 VAL 53 HA -0.01 0.34 0.83 -0.75 4.13 4.54 2j1qA1 VAL 53 HB -0.26 0.14 0.20 -0.04 2.12 2.16 2j1qA1 VAL 53 HG13 -0.10 0.01 -0.07 -0.04 0.97 0.77 2j1qA1 VAL 53 HG23 -0.43 0.00 0.01 -0.04 0.95 0.49 2j1qA1 ILE 54 H -0.03 0.41 0.11 -0.55 8.25 8.19 2j1qA1 ILE 54 HA 0.02 0.24 0.58 -0.75 4.18 4.26 2j1qA1 ILE 54 HB 0.04 0.00 0.07 -0.04 1.89 1.96 2j1qA1 ILE 54 HG12 0.03 0.08 0.01 -0.04 1.49 1.57 2j1qA1 ILE 54 HG13 0.06 -0.02 -0.34 -0.04 1.21 0.87 2j1qA1 ILE 54 HG23 0.01 0.02 -0.03 -0.04 0.93 0.88 2j1qA1 ILE 54 HD13 0.13 -0.01 -0.10 -0.04 0.88 0.86 2j1qA1 GLN 55 H 0.08 0.43 -0.04 -0.55 8.47 8.39 2j1qA1 GLN 55 HA 0.07 -0.01 0.24 -0.75 4.36 3.90 2j1qA1 GLN 55 HB2 0.11 -0.02 0.05 -0.04 2.15 2.25 2j1qA1 GLN 55 HB3 0.09 0.00 0.13 -0.04 2.02 2.21 2j1qA1 GLN 55 HG2 0.14 -0.08 0.06 -0.04 2.40 2.48 2j1qA1 GLN 55 HG3 0.16 0.32 0.07 -0.04 2.39 2.90 2j1qA1 GLN 55 HE21 0.19 -0.03 -0.08 -0.04 6.97 7.01 2j1qA1 GLN 55 HE22 0.21 0.11 -0.03 -0.04 7.69 7.94 2j1qA1 SER 56 H 0.16 0.15 -0.26 -0.55 8.46 7.96 2j1qA1 SER 56 HA 0.10 0.04 0.25 -0.75 4.49 4.12 2j1qA1 SER 56 HB2 0.29 0.03 -0.13 -0.04 3.95 4.10 2j1qA1 SER 56 HB3 0.34 -0.03 -0.17 -0.04 3.93 4.03 2j1qA1 GLY 57 H 0.08 0.39 -0.23 -0.55 8.43 8.12 2j1qA1 GLY 57 HA2 0.07 0.00 0.46 -0.51 4.01 4.03 2j1qA1 GLY 57 HA3 0.03 0.14 0.39 -0.51 4.01 4.06 2j1qA1 VAL 58 H 0.04 0.33 -0.22 -0.55 8.24 7.84 2j1qA1 VAL 58 HA -0.00 0.09 0.51 -0.75 4.13 3.97 2j1qA1 VAL 58 HB 0.04 0.04 0.10 -0.04 2.12 2.26 2j1qA1 VAL 58 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.86 2j1qA1 VAL 58 HG23 0.03 0.04 -0.08 -0.04 0.95 0.89 2j1qA1 GLU 59 H 0.03 0.54 -0.07 -0.55 8.60 8.55 2j1qA1 GLU 59 HA -0.01 0.07 0.52 -0.75 4.29 4.13 2j1qA1 GLU 59 HB2 -0.01 0.04 0.10 -0.04 2.09 2.18 2j1qA1 GLU 59 HB3 -0.03 -0.08 0.03 -0.04 1.99 1.86 2j1qA1 GLU 59 HG2 0.03 0.14 0.05 -0.04 2.34 2.51 2j1qA1 GLU 59 HG3 0.01 -0.04 0.01 -0.04 2.34 2.28 2j1qA1 ASN 60 H 0.03 0.60 -0.20 -0.55 8.53 8.42 2j1qA1 ASN 60 HA -0.04 0.06 0.72 -0.75 4.76 4.75 2j1qA1 ASN 60 HB2 0.18 0.10 0.17 -0.04 2.88 3.30 2j1qA1 ASN 60 HB3 0.08 -0.11 0.01 -0.04 2.79 2.72 2j1qA1 ASN 60 HD21 -0.16 0.19 -0.11 -0.04 7.03 6.91 2j1qA1 ASN 60 HD22 0.05 0.14 0.07 -0.04 7.74 7.96 2j1qA1 LEU 61 H -0.01 0.22 -0.07 -0.55 8.37 7.96 2j1qA1 LEU 61 HA -0.01 0.33 0.35 -0.75 4.35 4.26 2j1qA1 LEU 61 HB2 -0.04 -0.07 0.05 -0.04 1.64 1.54 2j1qA1 LEU 61 HB3 -0.06 -0.02 0.04 -0.04 1.64 1.56 2j1qA1 LEU 61 HG -0.02 0.13 -0.11 -0.04 1.64 1.60 2j1qA1 LEU 61 HD13 -0.04 -0.03 0.00 -0.04 0.93 0.83 2j1qA1 LEU 61 HD23 -0.04 0.04 0.04 -0.04 0.89 0.88 2j1qA1 ASP 62 H 0.03 -0.02 -0.35 -0.55 8.40 7.51 2j1qA1 ASP 62 HA -0.06 0.20 0.55 -0.75 4.63 4.57 2j1qA1 ASP 62 HB2 0.05 0.03 0.11 -0.04 2.71 2.85 2j1qA1 ASP 62 HB3 0.01 0.01 0.02 -0.04 2.70 2.69 2j1qA1 SER 63 H 0.10 0.46 -0.57 -0.55 8.46 7.90 2j1qA1 SER 63 HA -0.01 -0.05 0.36 -0.75 4.49 4.04 2j1qA1 SER 63 HB2 0.03 0.11 -0.07 -0.04 3.95 3.99 2j1qA1 SER 63 HB3 -0.04 -0.32 -0.05 -0.04 3.93 3.48 2j1qA1 GLY 64 H -0.17 0.03 0.17 -0.55 8.43 7.91 2j1qA1 GLY 64 HA2 0.01 0.24 0.58 -0.51 4.01 4.34 2j1qA1 GLY 64 HA3 -0.05 0.03 0.36 -0.51 4.01 3.84 2j1qA1 ILE 65 H -0.14 -0.06 0.05 -0.55 8.25 7.55 2j1qA1 ILE 65 HA -0.05 0.19 0.71 -0.75 4.18 4.28 2j1qA1 ILE 65 HB -0.28 -0.12 0.20 -0.04 1.89 1.65 2j1qA1 ILE 65 HG12 -0.21 -0.07 0.03 -0.04 1.49 1.20 2j1qA1 ILE 65 HG13 -0.36 0.01 0.01 -0.04 1.21 0.82 2j1qA1 ILE 65 HG23 -0.19 -0.01 -0.07 -0.04 0.93 0.63 2j1qA1 ILE 65 HD13 -0.13 0.06 -0.15 -0.04 0.88 0.62 2j1qA1 GLY 66 H -0.20 0.09 0.10 -0.55 8.43 7.87 2j1qA1 GLY 66 HA2 -0.03 0.03 0.23 -0.51 4.01 3.72 2j1qA1 GLY 66 HA3 -0.03 0.16 0.40 -0.51 4.01 4.03 2j1qA1 VAL 67 H -0.27 0.11 -0.11 -0.55 8.24 7.42 2j1qA1 VAL 67 HA -0.08 0.39 0.90 -0.75 4.13 4.60 2j1qA1 VAL 67 HB -0.08 0.09 -0.03 -0.04 2.12 2.06 2j1qA1 VAL 67 HG13 -0.01 -0.01 -0.24 -0.04 0.97 0.67 2j1qA1 VAL 67 HG23 -0.09 -0.03 -0.22 -0.04 0.95 0.57 2j1qA1 TYR 68 H -0.00 0.65 0.32 -0.55 8.29 8.71 2j1qA1 TYR 68 HA -0.30 0.12 0.75 -0.75 4.56 4.38 2j1qA1 TYR 68 HB2 -0.13 0.05 0.01 -0.04 3.06 2.95 2j1qA1 TYR 68 HB3 -0.89 0.08 0.01 -0.04 2.98 2.14 2j1qA1 TYR 68 HD2 -0.61 0.03 -0.24 -0.04 7.15 6.28 2j1qA1 TYR 68 HE2 -0.06 -0.02 -0.13 -0.04 6.85 6.60 2j1qA1 ALA 69 H 0.04 0.77 0.31 -0.55 8.40 8.97 2j1qA1 ALA 69 HA -0.09 0.11 0.82 -0.75 4.34 4.42 2j1qA1 ALA 69 HB3 -0.23 0.03 0.04 -0.04 1.41 1.21 2j1qA1 PRO 70 HA 0.30 0.19 0.67 -0.51 4.44 5.08 2j1qA1 PRO 70 HB2 0.08 -0.06 -0.06 -0.04 2.28 2.20 2j1qA1 PRO 70 HB3 0.14 0.25 -0.01 -0.04 2.02 2.36 2j1qA1 PRO 70 HG2 0.07 -0.14 -0.08 -0.04 2.03 1.84 2j1qA1 PRO 70 HG3 0.03 0.04 -0.29 -0.04 2.03 1.77 2j1qA1 PRO 70 HD2 -0.00 -0.05 0.17 -0.04 3.68 3.76 2j1qA1 PRO 70 HD3 0.02 0.39 0.12 -0.04 3.65 4.14 2j1qA1 ASP 71 H -0.20 0.31 -0.06 -0.55 8.40 7.90 2j1qA1 ASP 71 HA -1.08 0.10 0.30 -0.75 4.63 3.20 2j1qA1 ASP 71 HB2 -0.21 -0.02 0.17 -0.04 2.71 2.61 2j1qA1 ASP 71 HB3 -0.12 0.27 0.13 -0.04 2.70 2.93 2j1qA1 ALA 72 H -0.47 0.28 0.09 -0.55 8.40 7.75 2j1qA1 ALA 72 HA 0.10 0.15 0.35 -0.75 4.34 4.19 2j1qA1 ALA 72 HB3 0.14 0.04 0.04 -0.04 1.41 1.59 2j1qA1 GLU 73 H -0.07 0.08 -0.15 -0.55 8.60 7.92 2j1qA1 GLU 73 HA 0.02 0.15 0.26 -0.75 4.29 3.96 2j1qA1 GLU 73 HB2 -0.02 0.05 0.09 -0.04 2.09 2.17 2j1qA1 GLU 73 HB3 -0.04 -0.05 0.01 -0.04 1.99 1.87 2j1qA1 GLU 73 HG2 -0.08 -0.06 -0.02 -0.04 2.34 2.15 2j1qA1 GLU 73 HG3 -0.03 0.10 0.08 -0.04 2.34 2.44 2j1qA1 SER 74 H -0.05 0.15 -0.50 -0.55 8.46 7.52 2j1qA1 SER 74 HA 0.08 0.01 0.29 -0.75 4.49 4.12 2j1qA1 SER 74 HB2 -0.12 0.25 0.06 -0.04 3.95 4.10 2j1qA1 SER 74 HB3 0.07 0.09 -0.05 -0.04 3.93 4.00 2j1qA1 TYR 75 H 0.11 0.38 -0.35 -0.55 8.29 7.88 2j1qA1 TYR 75 HA 0.10 0.08 0.35 -0.75 4.56 4.34 2j1qA1 TYR 75 HB2 0.07 0.13 0.04 -0.04 3.06 3.26 2j1qA1 TYR 75 HB3 0.07 0.01 -0.03 -0.04 2.98 2.98 2j1qA1 TYR 75 HD2 0.12 0.02 -0.01 -0.04 7.15 7.24 2j1qA1 TYR 75 HE2 0.22 0.04 -0.07 -0.04 6.85 7.00 2j1qA1 THR 76 H 0.08 0.35 -0.35 -0.55 8.28 7.81 2j1qA1 THR 76 HA 0.05 0.17 0.82 -0.75 4.39 4.68 2j1qA1 THR 76 HB -0.00 0.05 0.18 -0.04 4.32 4.50 2j1qA1 THR 76 HG23 -0.01 0.00 -0.06 -0.04 1.22 1.11 2j1qA1 LEU 77 H -0.11 0.50 0.15 -0.55 8.37 8.36 2j1qA1 LEU 77 HA -0.21 0.10 0.25 -0.75 4.35 3.74 2j1qA1 LEU 77 HB2 -0.29 -0.04 0.01 -0.04 1.64 1.27 2j1qA1 LEU 77 HB3 -0.81 -0.05 -0.05 -0.04 1.64 0.70 2j1qA1 LEU 77 HG -0.76 0.05 -0.12 -0.04 1.64 0.77 2j1qA1 LEU 77 HD13 -0.20 0.01 -0.00 -0.04 0.93 0.70 2j1qA1 LEU 77 HD23 -0.45 -0.03 -0.33 -0.04 0.89 0.04 2j1qA1 PHE 78 H -0.04 0.59 -0.14 -0.55 8.34 8.20 2j1qA1 PHE 78 HA 0.00 0.21 0.82 -0.75 4.62 4.90 2j1qA1 PHE 78 HB2 -0.03 0.12 0.07 -0.04 3.15 3.27 2j1qA1 PHE 78 HB3 0.00 -0.05 0.14 -0.04 3.06 3.12 2j1qA1 PHE 78 HD2 -0.03 0.00 -0.04 -0.04 7.28 7.18 2j1qA1 PHE 78 HE2 -0.02 0.07 -0.18 -0.04 7.38 7.20 2j1qA1 PHE 78 HZ -0.01 0.14 -0.30 -0.04 7.32 7.11 2j1qA1 ALA 79 H 0.05 0.43 -0.59 -0.55 8.40 7.75 2j1qA1 ALA 79 HA 0.12 -0.01 0.35 -0.75 4.34 4.05 2j1qA1 ALA 79 HB3 0.06 0.07 0.08 -0.04 1.41 1.58 2j1qA1 ALA 80 H 0.07 0.17 -0.29 -0.55 8.40 7.80 2j1qA1 ALA 80 HA 0.05 0.08 0.29 -0.75 4.34 4.00 2j1qA1 ALA 80 HB3 0.06 0.01 0.04 -0.04 1.41 1.47 2j1qA1 LEU 81 H 0.12 0.21 -0.38 -0.55 8.37 7.77 2j1qA1 LEU 81 HA 0.11 0.23 0.80 -0.75 4.35 4.73 2j1qA1 LEU 81 HB2 0.12 -0.04 -0.05 -0.04 1.64 1.63 2j1qA1 LEU 81 HB3 0.11 0.07 0.07 -0.04 1.64 1.84 2j1qA1 LEU 81 HG 0.07 -0.02 -0.34 -0.04 1.64 1.31 2j1qA1 LEU 81 HD13 0.15 0.01 -0.17 -0.04 0.93 0.88 2j1qA1 LEU 81 HD23 0.04 -0.01 -0.10 -0.04 0.89 0.78 2j1qA1 LEU 82 H 0.11 0.54 0.11 -0.55 8.37 8.58 2j1qA1 LEU 82 HA 0.07 0.03 0.31 -0.75 4.35 4.00 2j1qA1 LEU 82 HB2 0.16 0.03 -0.05 -0.04 1.64 1.74 2j1qA1 LEU 82 HB3 0.21 -0.04 -0.06 -0.04 1.64 1.71 2j1qA1 LEU 82 HG 0.08 0.10 -0.04 -0.04 1.64 1.74 2j1qA1 LEU 82 HD13 -0.11 0.00 -0.22 -0.04 0.93 0.56 2j1qA1 LEU 82 HD23 -0.00 0.00 -0.17 -0.04 0.89 0.68 2j1qA1 ASP 83 H 0.07 0.65 0.00 -0.55 8.40 8.58 2j1qA1 ASP 83 HA 0.09 -0.01 0.39 -0.75 4.63 4.36 2j1qA1 ASP 83 HB2 0.04 0.24 0.10 -0.04 2.71 3.04 2j1qA1 ASP 83 HB3 0.03 -0.02 -0.07 -0.04 2.70 2.60 2j1qA1 PRO 84 HA -0.20 0.08 0.54 -0.51 4.44 4.35 2j1qA1 PRO 84 HB2 -1.20 0.04 -0.02 -0.04 2.28 1.05 2j1qA1 PRO 84 HB3 -0.22 -0.01 0.07 -0.04 2.02 1.82 2j1qA1 PRO 84 HG2 -0.19 0.12 0.04 -0.04 2.03 1.96 2j1qA1 PRO 84 HG3 -0.04 0.09 0.09 -0.04 2.03 2.13 2j1qA1 PRO 84 HD2 -0.02 0.01 -0.59 -0.04 3.68 3.05 2j1qA1 PRO 84 HD3 -0.02 0.07 -0.01 -0.04 3.65 3.65 2j1qA1 ILE 85 H -0.18 0.37 -0.33 -0.55 8.25 7.56 2j1qA1 ILE 85 HA -0.06 0.05 0.52 -0.75 4.18 3.94 2j1qA1 ILE 85 HB 0.03 0.11 0.08 -0.04 1.89 2.07 2j1qA1 ILE 85 HG12 0.25 -0.02 -0.13 -0.04 1.49 1.54 2j1qA1 ILE 85 HG13 0.07 0.17 -0.02 -0.04 1.21 1.38 2j1qA1 ILE 85 HG23 0.04 -0.04 -0.20 -0.04 0.93 0.69 2j1qA1 ILE 85 HD13 0.08 -0.04 -0.24 -0.04 0.88 0.63 2j1qA1 ILE 86 H 0.07 0.67 -0.04 -0.55 8.25 8.39 2j1qA1 ILE 86 HA 0.25 -0.04 0.37 -0.75 4.18 4.02 2j1qA1 ILE 86 HB 0.16 0.11 0.15 -0.04 1.89 2.26 2j1qA1 ILE 86 HG12 0.15 -0.03 0.02 -0.04 1.49 1.59 2j1qA1 ILE 86 HG13 0.16 0.02 0.04 -0.04 1.21 1.40 2j1qA1 ILE 86 HG23 0.16 0.00 -0.16 -0.04 0.93 0.89 2j1qA1 ILE 86 HD13 0.19 -0.04 -0.15 -0.04 0.88 0.84 2j1qA1 GLU 87 H 0.08 0.54 -0.18 -0.55 8.60 8.50 2j1qA1 GLU 87 HA 0.24 0.17 0.39 -0.75 4.29 4.34 2j1qA1 GLU 87 HB2 -0.01 -0.01 0.12 -0.04 2.09 2.15 2j1qA1 GLU 87 HB3 0.04 -0.07 -0.01 -0.04 1.99 1.92 2j1qA1 GLU 87 HG2 0.05 0.23 -0.13 -0.04 2.34 2.45 2j1qA1 GLU 87 HG3 0.20 -0.11 -0.05 -0.04 2.34 2.33 2j1qA1 ASP 88 H 0.01 0.51 -0.24 -0.55 8.40 8.13 2j1qA1 ASP 88 HA 0.09 -0.02 0.48 -0.75 4.63 4.43 2j1qA1 ASP 88 HB2 0.13 0.14 0.14 -0.04 2.71 3.08 2j1qA1 ASP 88 HB3 0.18 0.01 0.12 -0.04 2.70 2.96 2j1qA1 TYR 89 H 0.18 0.54 -0.10 -0.55 8.29 8.35 2j1qA1 TYR 89 HA -0.06 0.00 0.43 -0.75 4.56 4.18 2j1qA1 TYR 89 HB2 -0.08 -0.07 0.07 -0.04 3.06 2.94 2j1qA1 TYR 89 HB3 -0.16 0.06 0.11 -0.04 2.98 2.95 2j1qA1 TYR 89 HD2 -0.82 0.03 -0.08 -0.04 7.15 6.24 2j1qA1 TYR 89 HE2 -0.23 0.05 0.02 -0.04 6.85 6.66 2j1qA1 HIS 90 H 0.18 0.77 -0.09 -0.55 8.41 8.73 2j1qA1 HIS 90 HA -0.11 0.04 0.62 -0.75 4.63 4.42 2j1qA1 HIS 90 HB2 0.08 0.12 0.14 -0.04 3.26 3.56 2j1qA1 HIS 90 HB3 -0.02 -0.04 0.09 -0.04 3.20 3.19 2j1qA1 HIS 90 HD2 0.11 0.00 0.09 -0.04 6.97 7.12 2j1qA1 HIS 90 HE1 0.12 0.19 -0.06 -0.04 7.75 7.96 2j1qA1 LYS 91 H -0.12 0.27 0.08 -0.55 8.42 8.10 2j1qA1 LYS 91 HA 0.02 0.12 0.22 -0.75 4.32 3.93 2j1qA1 LYS 91 HB2 -0.05 -0.05 0.12 -0.04 1.87 1.84 2j1qA1 LYS 91 HB3 -0.02 -0.06 0.06 -0.04 1.79 1.73 2j1qA1 LYS 91 HG2 -0.05 0.08 0.07 -0.04 1.46 1.51 2j1qA1 LYS 91 HG3 -0.15 0.21 0.10 -0.04 1.46 1.58 2j1qA1 LYS 91 HD2 -0.05 -0.06 0.04 -0.04 1.69 1.58 2j1qA1 LYS 91 HD3 -0.09 -0.01 0.06 -0.04 1.68 1.59 2j1qA1 LYS 91 HE2 -0.14 0.02 0.06 -0.04 2.99 2.89 2j1qA1 LYS 91 HE3 -0.09 -0.02 0.05 -0.04 2.99 2.89 2j1qA1 GLY 92 H 0.05 0.15 0.13 -0.55 8.43 8.21 2j1qA1 GLY 92 HA2 0.03 -0.06 0.32 -0.51 4.01 3.79 2j1qA1 GLY 92 HA3 0.05 0.11 0.49 -0.51 4.01 4.14 2j1qA1 PHE 93 H 0.21 0.71 -0.32 -0.55 8.34 8.39 2j1qA1 PHE 93 HA 0.01 0.02 0.80 -0.75 4.62 4.69 2j1qA1 PHE 93 HB2 0.04 0.04 -0.03 -0.04 3.15 3.16 2j1qA1 PHE 93 HB3 0.06 0.08 0.12 -0.04 3.06 3.28 2j1qA1 PHE 93 HD2 -0.00 0.01 -0.17 -0.04 7.28 7.08 2j1qA1 PHE 93 HE2 -0.03 -0.07 -0.31 -0.04 7.38 6.93 2j1qA1 PHE 93 HZ -0.04 0.05 -0.17 -0.04 7.32 7.12 2j1qA1 LYS 94 H -0.17 0.21 0.01 -0.55 8.42 7.90 2j1qA1 LYS 94 HA -0.09 0.15 0.49 -0.75 4.32 4.12 2j1qA1 LYS 94 HB2 -0.13 0.07 0.09 -0.04 1.87 1.86 2j1qA1 LYS 94 HB3 -0.13 -0.21 -0.02 -0.04 1.79 1.38 2j1qA1 LYS 94 HG2 -0.05 -0.00 0.01 -0.04 1.46 1.38 2j1qA1 LYS 94 HG3 -0.05 -0.02 0.05 -0.04 1.46 1.40 2j1qA1 LYS 94 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.59 2j1qA1 LYS 94 HD3 -0.03 0.07 -0.17 -0.04 1.68 1.51 2j1qA1 LYS 94 HE2 -0.00 -0.03 -0.05 -0.04 2.99 2.87 2j1qA1 LYS 94 HE3 -0.01 0.09 -0.28 -0.04 2.99 2.75 2j1qA1 PRO 95 HA -0.12 0.13 0.50 -0.51 4.44 4.44 2j1qA1 PRO 95 HB2 -0.06 -0.02 0.03 -0.04 2.28 2.19 2j1qA1 PRO 95 HB3 -0.04 0.03 0.06 -0.04 2.02 2.02 2j1qA1 PRO 95 HG2 -0.03 0.02 0.07 -0.04 2.03 2.05 2j1qA1 PRO 95 HG3 -0.04 0.08 0.06 -0.04 2.03 2.08 2j1qA1 PRO 95 HD2 -0.06 0.05 0.20 -0.04 3.68 3.83 2j1qA1 PRO 95 HD3 -0.05 0.22 0.17 -0.04 3.65 3.94 2j1qA1 SER 96 H -0.11 0.07 -0.15 -0.55 8.46 7.73 2j1qA1 SER 96 HA -0.08 0.13 0.57 -0.75 4.49 4.35 2j1qA1 SER 96 HB2 -0.06 0.01 0.11 -0.04 3.95 3.96 2j1qA1 SER 96 HB3 -0.05 -0.03 0.06 -0.04 3.93 3.86 2j1qA1 ASP 97 H -0.33 0.31 -0.77 -0.55 8.40 7.06 2j1qA1 ASP 97 HA -0.17 0.06 0.48 -0.75 4.63 4.25 2j1qA1 ASP 97 HB2 -0.92 0.36 0.04 -0.04 2.71 2.15 2j1qA1 ASP 97 HB3 -0.59 0.00 -0.01 -0.04 2.70 2.06 2j1qA1 LYS 98 H 0.01 0.24 0.17 -0.55 8.42 8.28 2j1qA1 LYS 98 HA 0.18 0.15 0.87 -0.75 4.32 4.75 2j1qA1 LYS 98 HB2 0.00 -0.04 -0.16 -0.04 1.87 1.63 2j1qA1 LYS 98 HB3 0.04 0.06 -0.14 -0.04 1.79 1.72 2j1qA1 LYS 98 HG2 0.04 0.08 0.12 -0.04 1.46 1.66 2j1qA1 LYS 98 HG3 0.02 0.07 -0.01 -0.04 1.46 1.50 2j1qA1 LYS 98 HD2 0.01 -0.11 -0.09 -0.04 1.69 1.46 2j1qA1 LYS 98 HD3 -0.00 0.00 -0.09 -0.04 1.68 1.55 2j1qA1 LYS 98 HE2 0.01 -0.09 -0.05 -0.04 2.99 2.81 2j1qA1 LYS 98 HE3 0.01 -0.02 -0.08 -0.04 2.99 2.86 2j1qA1 GLN 99 H 0.19 0.67 0.26 -0.55 8.47 9.04 2j1qA1 GLN 99 HA 0.07 -0.11 0.58 -0.75 4.36 4.14 2j1qA1 GLN 99 HB2 -0.08 -0.04 -0.06 -0.04 2.15 1.92 2j1qA1 GLN 99 HB3 -0.02 -0.04 -0.18 -0.04 2.02 1.74 2j1qA1 GLN 99 HG2 -0.09 -0.14 -0.10 -0.04 2.40 2.03 2j1qA1 GLN 99 HG3 -0.03 0.40 -0.25 -0.04 2.39 2.47 2j1qA1 GLN 99 HE21 0.01 0.33 0.02 -0.04 6.97 7.29 2j1qA1 GLN 99 HE22 0.02 -0.03 -0.15 -0.04 7.69 7.49 2j1qA1 PRO 100 HA 0.03 0.12 0.45 -0.51 4.44 4.53 2j1qA1 PRO 100 HB2 0.05 0.08 -0.02 -0.04 2.28 2.34 2j1qA1 PRO 100 HB3 0.04 0.02 0.08 -0.04 2.02 2.12 2j1qA1 PRO 100 HG2 0.06 -0.08 -0.32 -0.04 2.03 1.64 2j1qA1 PRO 100 HG3 0.06 0.04 -0.11 -0.04 2.03 1.99 2j1qA1 PRO 100 HD2 0.03 0.00 -0.05 -0.04 3.68 3.62 2j1qA1 PRO 100 HD3 0.08 0.28 0.01 -0.04 3.65 3.98 2j1qA1 PRO 101 HA -0.00 0.05 0.50 -0.51 4.44 4.48 2j1qA1 PRO 101 HB2 0.03 0.02 -0.03 -0.04 2.28 2.25 2j1qA1 PRO 101 HB3 0.01 0.01 0.11 -0.04 2.02 2.11 2j1qA1 PRO 101 HG2 0.02 0.01 0.07 -0.04 2.03 2.08 2j1qA1 PRO 101 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 2j1qA1 PRO 101 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 2j1qA1 PRO 101 HD3 0.02 0.17 0.17 -0.04 3.65 3.97 2j1qA1 LYS 102 H 0.01 0.10 0.13 -0.55 8.42 8.10 2j1qA1 LYS 102 HA 0.10 0.01 0.54 -0.75 4.32 4.22 2j1qA1 LYS 102 HB2 0.06 0.04 0.14 -0.04 1.87 2.07 2j1qA1 LYS 102 HB3 0.09 -0.00 0.09 -0.04 1.79 1.93 2j1qA1 LYS 102 HG2 0.17 -0.07 -0.15 -0.04 1.46 1.37 2j1qA1 LYS 102 HG3 0.24 -0.03 0.07 -0.04 1.46 1.70 2j1qA1 LYS 102 HD2 0.67 0.05 0.01 -0.04 1.69 2.38 2j1qA1 LYS 102 HD3 0.32 0.01 0.00 -0.04 1.68 1.97 2j1qA1 LYS 102 HE2 0.18 -0.06 -0.05 -0.04 2.99 3.02 2j1qA1 LYS 102 HE3 0.25 0.05 -0.04 -0.04 2.99 3.22 2j1qA1 ASP 103 H 0.15 0.08 0.12 -0.55 8.40 8.20 2j1qA1 ASP 103 HA 0.10 0.08 0.59 -0.75 4.63 4.64 2j1qA1 ASP 103 HB2 0.07 0.25 -0.23 -0.04 2.71 2.75 2j1qA1 ASP 103 HB3 0.11 -0.06 0.08 -0.04 2.70 2.79 2j1qA1 SER 104 H 0.14 0.24 0.11 -0.55 8.46 8.40 2j1qA1 SER 104 HA 0.45 0.06 0.76 -0.75 4.49 5.01 2j1qA1 SER 104 HB2 0.06 0.05 0.04 -0.04 3.95 4.06 2j1qA1 SER 104 HB3 0.02 0.06 0.05 -0.04 3.93 4.01 2j1qA1 GLY 105 H 0.11 0.00 -0.07 -0.55 8.43 7.93 2j1qA1 GLY 105 HA2 -0.12 0.05 0.21 -0.51 4.01 3.63 2j1qA1 GLY 105 HA3 -0.25 0.09 0.06 -0.51 4.01 3.39 2j1qA1 ASP 106 H -0.43 0.17 0.09 -0.55 8.40 7.67 2j1qA1 ASP 106 HA -0.01 0.10 0.66 -0.75 4.63 4.62 2j1qA1 ASP 106 HB2 -0.19 0.04 0.18 -0.04 2.71 2.70 2j1qA1 ASP 106 HB3 -0.06 -0.03 0.03 -0.04 2.70 2.60 2j1qA1 LEU 107 H 0.10 0.25 0.19 -0.55 8.37 8.36 2j1qA1 LEU 107 HA 0.51 0.12 0.26 -0.75 4.35 4.49 2j1qA1 LEU 107 HB2 0.10 -0.01 0.11 -0.04 1.64 1.80 2j1qA1 LEU 107 HB3 0.17 0.01 0.02 -0.04 1.64 1.79 2j1qA1 LEU 107 HG 0.13 0.10 -0.02 -0.04 1.64 1.81 2j1qA1 LEU 107 HD13 -0.04 -0.00 0.01 -0.04 0.93 0.86 2j1qA1 LEU 107 HD23 0.20 0.01 -0.08 -0.04 0.89 0.98 2j1qA1 ASN 108 H 0.06 0.06 -0.30 -0.55 8.53 7.80 2j1qA1 ASN 108 HA 0.09 0.20 0.58 -0.75 4.76 4.87 2j1qA1 ASN 108 HB2 0.03 -0.04 0.04 -0.04 2.88 2.87 2j1qA1 ASN 108 HB3 0.03 0.06 0.13 -0.04 2.79 2.97 2j1qA1 ASN 108 HD21 0.03 0.01 -0.02 -0.04 7.03 7.01 2j1qA1 ASN 108 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 2j1qA1 THR 109 H -0.01 0.35 -0.37 -0.55 8.28 7.70 2j1qA1 THR 109 HA -0.02 0.16 0.76 -0.75 4.39 4.53 2j1qA1 THR 109 HB -0.06 -0.01 0.09 -0.04 4.32 4.30 2j1qA1 THR 109 HG23 -0.05 -0.03 -0.02 -0.04 1.22 1.08 2j1qA1 PHE 110 H 0.11 0.29 -0.23 -0.55 8.34 7.96 2j1qA1 PHE 110 HA 0.06 0.11 0.71 -0.75 4.62 4.74 2j1qA1 PHE 110 HB2 0.13 0.16 0.14 -0.04 3.15 3.54 2j1qA1 PHE 110 HB3 0.09 -0.14 -0.08 -0.04 3.06 2.89 2j1qA1 PHE 110 HD2 0.13 -0.00 -0.00 -0.04 7.28 7.36 2j1qA1 PHE 110 HE2 0.16 0.06 -0.26 -0.04 7.38 7.30 2j1qA1 PHE 110 HZ -0.34 0.05 -0.00 -0.04 7.32 6.99 2j1qA1 ILE 111 H 0.20 0.19 0.15 -0.55 8.25 8.24 2j1qA1 ILE 111 HA 0.10 0.20 0.82 -0.75 4.18 4.55 2j1qA1 ILE 111 HB 0.05 0.03 0.03 -0.04 1.89 1.96 2j1qA1 ILE 111 HG12 0.06 0.02 -0.07 -0.04 1.49 1.45 2j1qA1 ILE 111 HG13 0.06 -0.11 -0.46 -0.04 1.21 0.66 2j1qA1 ILE 111 HG23 0.05 0.04 -0.34 -0.04 0.93 0.64 2j1qA1 ILE 111 HD13 0.02 0.04 -0.07 -0.04 0.88 0.83 2j1qA1 ASP 112 H 0.06 0.22 0.11 -0.55 8.40 8.24 2j1qA1 ASP 112 HA 0.05 0.13 0.61 -0.75 4.63 4.67 2j1qA1 ASP 112 HB2 0.04 0.02 0.09 -0.04 2.71 2.82 2j1qA1 ASP 112 HB3 0.04 0.07 0.14 -0.04 2.70 2.91 2j1qA1 VAL 113 H 0.04 0.51 0.15 -0.55 8.24 8.40 2j1qA1 VAL 113 HA 0.03 0.15 0.42 -0.75 4.13 3.97 2j1qA1 VAL 113 HB 0.01 0.03 0.09 -0.04 2.12 2.20 2j1qA1 VAL 113 HG13 0.03 0.03 0.05 -0.04 0.97 1.04 2j1qA1 VAL 113 HG23 0.03 0.04 -0.00 -0.04 0.95 0.97 2j1qA1 ASP 114 H 0.05 -0.01 -0.46 -0.55 8.40 7.42 2j1qA1 ASP 114 HA 0.10 0.26 0.78 -0.75 4.63 5.02 2j1qA1 ASP 114 HB2 0.11 0.15 -0.08 -0.04 2.71 2.86 2j1qA1 ASP 114 HB3 0.07 -0.01 0.17 -0.04 2.70 2.89 2j1qA1 PRO 115 HA 0.03 0.06 0.40 -0.51 4.44 4.43 2j1qA1 PRO 115 HB2 0.03 0.06 0.02 -0.04 2.28 2.35 2j1qA1 PRO 115 HB3 0.03 0.03 0.09 -0.04 2.02 2.13 2j1qA1 PRO 115 HG2 0.04 0.04 -0.03 -0.04 2.03 2.04 2j1qA1 PRO 115 HG3 0.03 0.09 0.01 -0.04 2.03 2.13 2j1qA1 PRO 115 HD2 0.06 0.17 -0.01 -0.04 3.68 3.85 2j1qA1 PRO 115 HD3 0.04 0.31 -0.17 -0.04 3.65 3.79 2j1qA1 ASP 116 H 0.06 0.04 -0.34 -0.55 8.40 7.61 2j1qA1 ASP 116 HA 0.01 0.23 0.77 -0.75 4.63 4.89 2j1qA1 ASP 116 HB2 0.05 -0.06 -0.00 -0.04 2.71 2.65 2j1qA1 ASP 116 HB3 0.00 0.06 0.08 -0.04 2.70 2.81 2j1qA1 LYS 117 H 0.03 0.23 -0.24 -0.55 8.42 7.88 2j1qA1 LYS 117 HA 0.01 -0.00 0.31 -0.75 4.32 3.88 2j1qA1 LYS 117 HB2 -0.01 0.15 -0.48 -0.04 1.87 1.48 2j1qA1 LYS 117 HB3 -0.02 0.02 0.23 -0.04 1.79 1.98 2j1qA1 LYS 117 HG2 -0.00 0.01 0.01 -0.04 1.46 1.43 2j1qA1 LYS 117 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 2j1qA1 LYS 117 HD2 0.01 0.00 -0.28 -0.04 1.69 1.39 2j1qA1 LYS 117 HD3 0.01 0.02 -0.09 -0.04 1.68 1.58 2j1qA1 LYS 117 HE2 0.01 0.00 0.00 -0.04 2.99 2.97 2j1qA1 LYS 117 HE3 0.02 -0.07 0.04 -0.04 2.99 2.93 2j1qA1 LYS 118 H -0.08 -0.09 -0.12 -0.55 8.42 7.58 2j1qA1 LYS 118 HA -0.23 0.27 0.72 -0.75 4.32 4.33 2j1qA1 LYS 118 HB2 -0.76 -0.07 -0.01 -0.04 1.87 0.99 2j1qA1 LYS 118 HB3 -0.81 0.07 0.03 -0.04 1.79 1.04 2j1qA1 LYS 118 HG2 -0.18 0.06 -0.08 -0.04 1.46 1.22 2j1qA1 LYS 118 HG3 -0.12 0.05 -0.34 -0.04 1.46 1.00 2j1qA1 LYS 118 HD2 -0.02 -0.07 -0.05 -0.04 1.69 1.51 2j1qA1 LYS 118 HD3 -0.13 0.04 -0.03 -0.04 1.68 1.52 2j1qA1 LYS 118 HE2 -0.05 0.02 -0.02 -0.04 2.99 2.90 2j1qA1 LYS 118 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 2j1qA1 TYR 119 H 0.02 -0.18 0.03 -0.55 8.29 7.61 2j1qA1 TYR 119 HA 0.02 0.38 1.13 -0.75 4.56 5.33 2j1qA1 TYR 119 HB2 0.01 -0.10 0.06 -0.04 3.06 2.99 2j1qA1 TYR 119 HB3 0.02 0.14 0.04 -0.04 2.98 3.15 2j1qA1 TYR 119 HD2 0.01 0.10 0.06 -0.04 7.15 7.28 2j1qA1 TYR 119 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 2j1qA1 VAL 120 H 0.13 -0.07 0.09 -0.55 8.24 7.84 2j1qA1 VAL 120 HA 0.09 0.20 0.62 -0.75 4.13 4.29 2j1qA1 VAL 120 HB 0.07 -0.15 0.01 -0.04 2.12 2.01 2j1qA1 VAL 120 HG13 0.05 0.02 -0.27 -0.04 0.97 0.73 2j1qA1 VAL 120 HG23 0.08 -0.00 -0.09 -0.04 0.95 0.89 2j1qA1 ILE 121 H 0.08 0.62 0.46 -0.55 8.25 8.86 2j1qA1 ILE 121 HA 0.02 0.05 0.61 -0.75 4.18 4.11 2j1qA1 ILE 121 HB 0.07 0.03 0.15 -0.04 1.89 2.11 2j1qA1 ILE 121 HG12 0.01 -0.01 -0.03 -0.04 1.49 1.43 2j1qA1 ILE 121 HG13 0.04 0.04 -0.00 -0.04 1.21 1.25 2j1qA1 ILE 121 HG23 -0.02 -0.01 -0.04 -0.04 0.93 0.81 2j1qA1 ILE 121 HD13 0.04 -0.01 -0.14 -0.04 0.88 0.74 2j1qA1 SER 122 H 0.07 0.31 0.29 -0.55 8.46 8.58 2j1qA1 SER 122 HA 0.02 0.18 0.76 -0.75 4.49 4.70 2j1qA1 SER 122 HB2 -0.01 0.12 0.01 -0.04 3.95 4.03 2j1qA1 SER 122 HB3 -0.03 0.04 -0.15 -0.04 3.93 3.75 2j1qA1 THR 123 H 0.02 0.66 0.39 -0.55 8.28 8.80 2j1qA1 THR 123 HA 0.04 0.23 1.07 -0.75 4.39 4.97 2j1qA1 THR 123 HB 0.02 -0.03 -0.06 -0.04 4.32 4.20 2j1qA1 THR 123 HG23 -0.00 -0.02 -0.15 -0.04 1.22 1.01 2j1qA1 ARG 124 H 0.01 0.73 0.44 -0.55 8.46 9.08 2j1qA1 ARG 124 HA 0.01 0.30 1.14 -0.75 4.34 5.04 2j1qA1 ARG 124 HB2 0.01 0.02 -0.16 -0.04 1.90 1.73 2j1qA1 ARG 124 HB3 0.03 -0.05 -0.02 -0.04 1.80 1.72 2j1qA1 ARG 124 HG2 -0.02 -0.03 -0.30 -0.04 1.67 1.28 2j1qA1 ARG 124 HG3 -0.03 0.09 -0.09 -0.04 1.67 1.60 2j1qA1 ARG 124 HD2 -0.05 0.02 -0.14 -0.04 3.22 3.01 2j1qA1 ARG 124 HD3 0.01 -0.02 -0.14 -0.04 3.22 3.03 2j1qA1 VAL 125 H 0.01 0.76 0.40 -0.55 8.24 8.86 2j1qA1 VAL 125 HA -0.04 0.21 0.89 -0.75 4.13 4.44 2j1qA1 VAL 125 HB 0.08 -0.03 0.10 -0.04 2.12 2.22 2j1qA1 VAL 125 HG13 -0.05 -0.00 -0.10 -0.04 0.97 0.77 2j1qA1 VAL 125 HG23 -0.10 -0.03 -0.10 -0.04 0.95 0.68 2j1qA1 ARG 126 H -0.04 0.57 0.30 -0.55 8.46 8.73 2j1qA1 ARG 126 HA -0.07 0.28 1.10 -0.75 4.34 4.90 2j1qA1 ARG 126 HB2 -0.11 -0.03 0.01 -0.04 1.90 1.73 2j1qA1 ARG 126 HB3 -0.06 0.06 0.17 -0.04 1.80 1.93 2j1qA1 ARG 126 HG2 -0.07 0.03 -0.30 -0.04 1.67 1.28 2j1qA1 ARG 126 HG3 -0.13 0.02 0.02 -0.04 1.67 1.54 2j1qA1 ARG 126 HD2 -0.13 -0.06 -0.07 -0.04 3.22 2.92 2j1qA1 ARG 126 HD3 -0.12 0.00 -0.06 -0.04 3.22 3.00 2j1qA1 CYS 127 H -0.08 0.64 0.44 -0.55 8.50 8.95 2j1qA1 CYS 127 HA -0.06 0.32 0.47 -0.75 4.58 4.55 2j1qA1 CYS 127 HB2 -0.12 0.09 0.15 -0.04 2.97 3.06 2j1qA1 CYS 127 HB3 -0.02 -0.02 -0.06 -0.04 2.97 2.82 2j1qA1 GLY 128 H -0.13 0.33 0.25 -0.55 8.43 8.33 2j1qA1 GLY 128 HA2 -0.14 0.18 0.89 -0.51 4.01 4.43 2j1qA1 GLY 128 HA3 -0.10 -0.05 0.43 -0.51 4.01 3.78 2j1qA1 ARG 129 H -0.17 0.54 0.34 -0.55 8.46 8.61 2j1qA1 ARG 129 HA -0.28 0.16 0.74 -0.75 4.34 4.20 2j1qA1 ARG 129 HB2 -0.46 -0.05 -0.05 -0.04 1.90 1.29 2j1qA1 ARG 129 HB3 -0.68 0.05 -0.06 -0.04 1.80 1.07 2j1qA1 ARG 129 HG2 -0.69 -0.03 -0.47 -0.04 1.67 0.44 2j1qA1 ARG 129 HG3 -1.89 0.02 -0.13 -0.04 1.67 -0.38 2j1qA1 ARG 129 HD2 -1.06 -0.07 0.04 -0.04 3.22 2.08 2j1qA1 ARG 129 HD3 -0.90 0.22 0.18 -0.04 3.22 2.69 2j1qA1 SER 130 H -0.02 0.29 0.24 -0.55 8.46 8.42 2j1qA1 SER 130 HA -0.08 0.01 0.85 -0.75 4.49 4.52 2j1qA1 SER 130 HB2 0.07 0.02 0.14 -0.04 3.95 4.14 2j1qA1 SER 130 HB3 -0.07 0.05 0.02 -0.04 3.93 3.89 2j1qA1 LEU 131 H 0.94 0.14 0.11 -0.55 8.37 9.02 2j1qA1 LEU 131 HA 0.38 0.24 0.76 -0.75 4.35 4.98 2j1qA1 LEU 131 HB2 0.15 -0.03 0.03 -0.04 1.64 1.74 2j1qA1 LEU 131 HB3 0.22 0.15 0.05 -0.04 1.64 2.01 2j1qA1 LEU 131 HG -0.13 -0.07 0.01 -0.04 1.64 1.41 2j1qA1 LEU 131 HD13 -0.15 0.02 -0.03 -0.04 0.93 0.72 2j1qA1 LEU 131 HD23 0.24 -0.02 -0.28 -0.04 0.89 0.78 2j1qA1 GLU 132 H 0.27 0.57 0.14 -0.55 8.60 9.03 2j1qA1 GLU 132 HA 0.23 -0.10 0.38 -0.75 4.29 4.05 2j1qA1 GLU 132 HB2 0.16 0.08 -0.32 -0.04 2.09 1.97 2j1qA1 GLU 132 HB3 0.12 0.06 -0.03 -0.04 1.99 2.10 2j1qA1 GLU 132 HG2 0.06 0.03 -0.07 -0.04 2.34 2.32 2j1qA1 GLU 132 HG3 0.06 0.02 -0.23 -0.04 2.34 2.14 2j1qA1 GLY 133 H 0.13 0.04 0.16 -0.55 8.43 8.21 2j1qA1 GLY 133 HA2 -0.04 -0.06 0.30 -0.51 4.01 3.70 2j1qA1 GLY 133 HA3 -0.13 0.16 0.47 -0.51 4.01 4.00 2j1qA1 TYR 134 H 0.30 0.34 -0.10 -0.55 8.29 8.28 2j1qA1 TYR 134 HA 0.04 0.19 0.93 -0.75 4.56 4.96 2j1qA1 TYR 134 HB2 0.09 -0.00 0.03 -0.04 3.06 3.13 2j1qA1 TYR 134 HB3 -0.04 0.10 0.04 -0.04 2.98 3.03 2j1qA1 TYR 134 HD2 -0.03 -0.01 -0.17 -0.04 7.15 6.91 2j1qA1 TYR 134 HE2 -0.04 -0.01 -0.03 -0.04 6.85 6.73 2j1qA1 PRO 135 HA 0.04 -0.16 0.62 -0.51 4.44 4.43 2j1qA1 PRO 135 HB2 0.11 0.19 -0.22 -0.04 2.28 2.31 2j1qA1 PRO 135 HB3 0.05 -0.06 0.08 -0.04 2.02 2.05 2j1qA1 PRO 135 HG2 0.06 0.08 -0.04 -0.04 2.03 2.09 2j1qA1 PRO 135 HG3 0.05 0.05 0.07 -0.04 2.03 2.15 2j1qA1 PRO 135 HD2 0.15 0.07 0.21 -0.04 3.68 4.08 2j1qA1 PRO 135 HD3 0.05 0.15 0.17 -0.04 3.65 3.98 2j1qA1 PHE 136 H 0.06 0.34 0.13 -0.55 8.34 8.31 2j1qA1 PHE 136 HA 0.03 0.12 0.66 -0.75 4.62 4.67 2j1qA1 PHE 136 HB2 0.17 0.10 -0.18 -0.04 3.15 3.20 2j1qA1 PHE 136 HB3 0.01 -0.06 0.13 -0.04 3.06 3.09 2j1qA1 PHE 136 HD2 0.17 0.24 -0.41 -0.04 7.28 7.24 2j1qA1 PHE 136 HE2 0.25 0.10 -0.29 -0.04 7.38 7.40 2j1qA1 PHE 136 HZ 0.19 -0.01 -0.24 -0.04 7.32 7.22 2j1qA1 ASN 137 H -0.16 0.11 0.11 -0.55 8.53 8.05 2j1qA1 ASN 137 HA 0.06 0.03 0.24 -0.75 4.76 4.33 2j1qA1 ASN 137 HB2 -0.81 -0.06 0.15 -0.04 2.88 2.12 2j1qA1 ASN 137 HB3 -0.10 0.03 0.03 -0.04 2.79 2.71 2j1qA1 ASN 137 HD21 -0.14 -0.16 -0.29 -0.04 7.03 6.40 2j1qA1 ASN 137 HD22 -0.81 -0.08 0.10 -0.04 7.74 6.91 2j1qA1 PRO 138 HA 0.16 0.35 0.27 -0.51 4.44 4.71 2j1qA1 PRO 138 HB2 0.18 -0.13 -0.04 -0.04 2.28 2.26 2j1qA1 PRO 138 HB3 0.21 0.13 0.14 -0.04 2.02 2.45 2j1qA1 PRO 138 HG2 0.45 -0.00 -0.06 -0.04 2.03 2.38 2j1qA1 PRO 138 HG3 0.40 0.11 -0.00 -0.04 2.03 2.49 2j1qA1 PRO 138 HD2 0.25 0.00 -0.20 -0.04 3.68 3.69 2j1qA1 PRO 138 HD3 -0.29 -0.00 0.05 -0.04 3.65 3.36 2j1qA1 CYS 139 H 0.12 0.40 -0.51 -0.55 8.50 7.97 2j1qA1 CYS 139 HA 0.10 0.21 0.94 -0.75 4.58 5.08 2j1qA1 CYS 139 HB2 0.08 0.04 0.01 -0.04 2.97 3.06 2j1qA1 CYS 139 HB3 0.07 -0.02 0.10 -0.04 2.97 3.07 2j1qA1 LEU 140 H 0.09 0.42 -0.05 -0.55 8.37 8.28 2j1qA1 LEU 140 HA -0.01 -0.02 0.54 -0.75 4.35 4.11 2j1qA1 LEU 140 HB2 -0.32 0.12 0.03 -0.04 1.64 1.42 2j1qA1 LEU 140 HB3 -0.71 -0.02 -0.11 -0.04 1.64 0.76 2j1qA1 LEU 140 HG 0.04 0.14 -0.46 -0.04 1.64 1.32 2j1qA1 LEU 140 HD13 -0.35 -0.02 -0.16 -0.04 0.93 0.37 2j1qA1 LEU 140 HD23 -0.09 -0.03 -0.06 -0.04 0.89 0.67 2j1qA1 LYS 141 H -0.01 0.07 0.21 -0.55 8.42 8.12 2j1qA1 LYS 141 HA 0.07 0.23 0.74 -0.75 4.32 4.61 2j1qA1 LYS 141 HB2 -0.03 -0.11 0.13 -0.04 1.87 1.81 2j1qA1 LYS 141 HB3 -0.07 -0.09 0.16 -0.04 1.79 1.75 2j1qA1 LYS 141 HG2 0.06 0.08 0.02 -0.04 1.46 1.59 2j1qA1 LYS 141 HG3 0.03 0.11 0.07 -0.04 1.46 1.64 2j1qA1 LYS 141 HD2 -0.00 -0.03 0.06 -0.04 1.69 1.68 2j1qA1 LYS 141 HD3 0.00 -0.04 0.06 -0.04 1.68 1.66 2j1qA1 LYS 141 HE2 0.02 -0.01 0.03 -0.04 2.99 2.99 2j1qA1 LYS 141 HE3 0.04 0.03 0.03 -0.04 2.99 3.04 2j1qA1 LYS 142 H -0.64 0.19 0.14 -0.55 8.42 7.56 2j1qA1 LYS 142 HA -0.27 0.19 0.33 -0.75 4.32 3.82 2j1qA1 LYS 142 HB2 -1.64 0.06 0.13 -0.04 1.87 0.38 2j1qA1 LYS 142 HB3 -0.46 -0.04 0.14 -0.04 1.79 1.39 2j1qA1 LYS 142 HG2 -0.16 -0.03 -0.18 -0.04 1.46 1.06 2j1qA1 LYS 142 HG3 -0.20 0.06 0.05 -0.04 1.46 1.32 2j1qA1 LYS 142 HD2 -0.07 0.02 0.03 -0.04 1.69 1.62 2j1qA1 LYS 142 HD3 -0.11 -0.01 -0.00 -0.04 1.68 1.52 2j1qA1 LYS 142 HE2 -0.04 -0.02 -0.02 -0.04 2.99 2.87 2j1qA1 LYS 142 HE3 0.01 0.04 0.01 -0.04 2.99 3.00 2j1qA1 GLN 143 H -0.14 0.10 -0.09 -0.55 8.47 7.79 2j1qA1 GLN 143 HA -0.04 0.09 0.41 -0.75 4.36 4.05 2j1qA1 GLN 143 HB2 -0.05 0.02 0.10 -0.04 2.15 2.18 2j1qA1 GLN 143 HB3 -0.04 0.00 0.04 -0.04 2.02 1.98 2j1qA1 GLN 143 HG2 -0.02 -0.00 0.07 -0.04 2.40 2.41 2j1qA1 GLN 143 HG3 -0.02 0.04 0.01 -0.04 2.39 2.38 2j1qA1 GLN 143 HE21 0.02 0.04 -0.03 -0.04 6.97 6.95 2j1qA1 GLN 143 HE22 -0.00 0.02 -0.00 -0.04 7.69 7.66 2j1qA1 GLN 144 H -0.05 0.08 -0.38 -0.55 8.47 7.57 2j1qA1 GLN 144 HA 0.06 0.06 0.52 -0.75 4.36 4.25 2j1qA1 GLN 144 HB2 -0.07 0.09 0.17 -0.04 2.15 2.29 2j1qA1 GLN 144 HB3 0.07 0.06 0.05 -0.04 2.02 2.17 2j1qA1 GLN 144 HG2 0.07 0.06 0.06 -0.04 2.40 2.55 2j1qA1 GLN 144 HG3 0.01 -0.11 0.04 -0.04 2.39 2.28 2j1qA1 GLN 144 HE21 0.01 0.04 0.10 -0.04 6.97 7.08 2j1qA1 GLN 144 HE22 -0.02 0.03 0.08 -0.04 7.69 7.74 2j1qA1 TYR 145 H -0.05 0.49 -0.09 -0.55 8.29 8.09 2j1qA1 TYR 145 HA -0.07 0.06 0.49 -0.75 4.56 4.29 2j1qA1 TYR 145 HB2 -0.08 0.05 0.08 -0.04 3.06 3.07 2j1qA1 TYR 145 HB3 -0.05 0.02 -0.27 -0.04 2.98 2.64 2j1qA1 TYR 145 HD2 0.01 -0.09 -0.15 -0.04 7.15 6.88 2j1qA1 TYR 145 HE2 0.20 -0.00 -0.13 -0.04 6.85 6.88 2j1qA1 GLU 146 H 0.04 0.44 -0.22 -0.55 8.60 8.32 2j1qA1 GLU 146 HA 0.01 -0.01 0.36 -0.75 4.29 3.89 2j1qA1 GLU 146 HB2 -0.01 0.09 0.18 -0.04 2.09 2.31 2j1qA1 GLU 146 HB3 -0.01 -0.02 -0.02 -0.04 1.99 1.90 2j1qA1 GLU 146 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.27 2j1qA1 GLU 146 HG3 -0.00 0.05 0.01 -0.04 2.34 2.35 2j1qA1 GLU 147 H -0.00 0.61 0.02 -0.55 8.60 8.68 2j1qA1 GLU 147 HA -0.01 0.01 0.49 -0.75 4.29 4.03 2j1qA1 GLU 147 HB2 0.03 -0.00 0.13 -0.04 2.09 2.21 2j1qA1 GLU 147 HB3 0.08 0.04 0.19 -0.04 1.99 2.26 2j1qA1 GLU 147 HG2 0.14 0.02 -0.29 -0.04 2.34 2.18 2j1qA1 GLU 147 HG3 0.05 -0.04 0.02 -0.04 2.34 2.33 2j1qA1 MET 148 H -0.12 0.60 -0.11 -0.55 8.47 8.29 2j1qA1 MET 148 HA -0.28 0.01 0.48 -0.75 4.52 3.98 2j1qA1 MET 148 HB2 -0.85 -0.00 0.13 -0.04 2.15 1.39 2j1qA1 MET 148 HB3 -0.30 0.16 0.17 -0.04 2.03 2.02 2j1qA1 MET 148 HG2 -0.26 -0.00 -0.19 -0.04 2.63 2.14 2j1qA1 MET 148 HG3 -0.62 -0.05 0.04 -0.04 2.56 1.89 2j1qA1 MET 148 HE3 -1.15 0.02 -0.01 -0.04 2.10 0.92 2j1qA1 GLU 149 H -0.06 0.51 -0.17 -0.55 8.60 8.33 2j1qA1 GLU 149 HA -0.05 0.02 0.39 -0.75 4.29 3.89 2j1qA1 GLU 149 HB2 0.03 0.19 0.13 -0.04 2.09 2.40 2j1qA1 GLU 149 HB3 -0.01 0.06 0.18 -0.04 1.99 2.17 2j1qA1 GLU 149 HG2 -0.08 -0.03 -0.37 -0.04 2.34 1.82 2j1qA1 GLU 149 HG3 0.12 -0.01 -0.14 -0.04 2.34 2.27 2j1qA1 SER 150 H -0.06 0.55 -0.09 -0.55 8.46 8.31 2j1qA1 SER 150 HA -0.11 -0.01 0.50 -0.75 4.49 4.11 2j1qA1 SER 150 HB2 -0.04 0.03 0.15 -0.04 3.95 4.05 2j1qA1 SER 150 HB3 -0.04 0.11 0.17 -0.04 3.93 4.13 2j1qA1 ARG 151 H -0.07 0.60 -0.11 -0.55 8.46 8.33 2j1qA1 ARG 151 HA -0.05 0.01 0.44 -0.75 4.34 3.98 2j1qA1 ARG 151 HB2 -0.06 0.10 0.17 -0.04 1.90 2.06 2j1qA1 ARG 151 HB3 -0.02 -0.02 -0.02 -0.04 1.80 1.70 2j1qA1 ARG 151 HG2 -0.00 -0.05 0.03 -0.04 1.67 1.61 2j1qA1 ARG 151 HG3 -0.00 0.14 0.08 -0.04 1.67 1.84 2j1qA1 ARG 151 HD2 0.09 -0.06 -0.02 -0.04 3.22 3.19 2j1qA1 ARG 151 HD3 0.11 -0.01 -0.03 -0.04 3.22 3.25 2j1qA1 VAL 152 H -0.10 0.62 -0.09 -0.55 8.24 8.12 2j1qA1 VAL 152 HA -0.06 0.03 0.44 -0.75 4.13 3.77 2j1qA1 VAL 152 HB -0.08 0.09 0.14 -0.04 2.12 2.23 2j1qA1 VAL 152 HG13 -0.02 -0.02 -0.19 -0.04 0.97 0.70 2j1qA1 VAL 152 HG23 -0.03 0.00 -0.01 -0.04 0.95 0.87 2j1qA1 LYS 153 H -0.26 0.77 -0.07 -0.55 8.42 8.31 2j1qA1 LYS 153 HA -0.50 -0.04 0.31 -0.75 4.32 3.34 2j1qA1 LYS 153 HB2 -0.93 0.00 0.05 -0.04 1.87 0.95 2j1qA1 LYS 153 HB3 -0.32 0.10 0.16 -0.04 1.79 1.68 2j1qA1 LYS 153 HG2 -0.23 0.01 -0.25 -0.04 1.46 0.95 2j1qA1 LYS 153 HG3 -0.60 -0.06 -0.03 -0.04 1.46 0.73 2j1qA1 LYS 153 HD2 -0.23 -0.02 -0.07 -0.04 1.69 1.33 2j1qA1 LYS 153 HD3 -0.15 0.01 -0.04 -0.04 1.68 1.46 2j1qA1 LYS 153 HE2 -0.04 0.00 -0.04 -0.04 2.99 2.87 2j1qA1 LYS 153 HE3 0.10 0.01 -0.03 -0.04 2.99 3.03 2j1qA1 GLY 154 H -0.15 0.55 -0.22 -0.55 8.43 8.06 2j1qA1 GLY 154 HA2 -0.08 -0.03 0.41 -0.51 4.01 3.80 2j1qA1 GLY 154 HA3 -0.08 0.10 0.27 -0.51 4.01 3.79 2j1qA1 GLN 155 H -0.09 0.44 -0.10 -0.55 8.47 8.18 2j1qA1 GLN 155 HA -0.06 0.02 0.44 -0.75 4.36 4.00 2j1qA1 GLN 155 HB2 -0.07 0.14 0.16 -0.04 2.15 2.34 2j1qA1 GLN 155 HB3 -0.06 -0.06 -0.16 -0.04 2.02 1.70 2j1qA1 GLN 155 HG2 -0.05 0.01 0.06 -0.04 2.40 2.38 2j1qA1 GLN 155 HG3 -0.04 0.12 0.15 -0.04 2.39 2.58 2j1qA1 GLN 155 HE21 -0.04 -0.08 -0.00 -0.04 6.97 6.80 2j1qA1 GLN 155 HE22 -0.04 0.50 0.06 -0.04 7.69 8.18 2j1qA1 LEU 156 H -0.18 0.50 -0.20 -0.55 8.37 7.94 2j1qA1 LEU 156 HA -0.32 0.01 0.24 -0.75 4.35 3.54 2j1qA1 LEU 156 HB2 -0.34 0.05 0.05 -0.04 1.64 1.36 2j1qA1 LEU 156 HB3 -1.44 -0.05 -0.08 -0.04 1.64 0.03 2j1qA1 LEU 156 HG -0.16 0.18 -0.05 -0.04 1.64 1.56 2j1qA1 LEU 156 HD13 -0.01 -0.03 -0.17 -0.04 0.93 0.67 2j1qA1 LEU 156 HD23 -0.14 -0.02 -0.12 -0.04 0.89 0.58 2j1qA1 GLU 157 H -0.12 0.71 -0.08 -0.55 8.60 8.56 2j1qA1 GLU 157 HA 0.10 0.06 0.44 -0.75 4.29 4.13 2j1qA1 GLU 157 HB2 -0.04 0.10 0.10 -0.04 2.09 2.21 2j1qA1 GLU 157 HB3 0.01 -0.06 0.10 -0.04 1.99 2.00 2j1qA1 GLU 157 HG2 0.12 -0.04 0.05 -0.04 2.34 2.42 2j1qA1 GLU 157 HG3 0.01 0.05 0.04 -0.04 2.34 2.40 2j1qA1 SER 158 H -0.06 0.31 -0.55 -0.55 8.46 7.61 2j1qA1 SER 158 HA -0.01 -0.02 0.50 -0.75 4.49 4.21 2j1qA1 SER 158 HB2 -0.03 -0.14 0.08 -0.04 3.95 3.82 2j1qA1 SER 158 HB3 -0.04 0.16 0.14 -0.04 3.93 4.15 2j1qA1 MET 159 H -0.01 0.41 -0.51 -0.55 8.47 7.81 2j1qA1 MET 159 HA -0.02 -0.05 0.33 -0.75 4.52 4.03 2j1qA1 MET 159 HB2 0.11 0.21 -0.02 -0.04 2.15 2.41 2j1qA1 MET 159 HB3 0.03 -0.16 -0.22 -0.04 2.03 1.64 2j1qA1 MET 159 HG2 -0.06 -0.12 -0.03 -0.04 2.63 2.38 2j1qA1 MET 159 HG3 -0.08 0.18 0.02 -0.04 2.56 2.63 2j1qA1 MET 159 HE3 -0.06 -0.03 -0.07 -0.04 2.10 1.90 2j1qA1 SER 160 H -0.00 0.12 0.16 -0.55 8.46 8.18 2j1qA1 SER 160 HA 0.02 0.20 0.81 -0.75 4.49 4.77 2j1qA1 SER 160 HB2 0.01 -0.13 0.15 -0.04 3.95 3.94 2j1qA1 SER 160 HB3 0.01 0.17 -0.08 -0.04 3.93 3.99 2j1qA1 GLY 161 H 0.01 0.17 0.17 -0.55 8.43 8.23 2j1qA1 GLY 161 HA2 0.01 0.08 0.36 -0.51 4.01 3.94 2j1qA1 GLY 161 HA3 -0.00 0.05 0.43 -0.51 4.01 3.98 2j1qA1 GLU 162 H -0.00 0.15 0.22 -0.55 8.60 8.42 2j1qA1 GLU 162 HA 0.02 0.07 0.41 -0.75 4.29 4.03 2j1qA1 GLU 162 HB2 0.01 -0.00 0.14 -0.04 2.09 2.20 2j1qA1 GLU 162 HB3 -0.01 -0.00 0.16 -0.04 1.99 2.09 2j1qA1 GLU 162 HG2 0.01 0.04 -0.16 -0.04 2.34 2.19 2j1qA1 GLU 162 HG3 0.03 -0.01 0.08 -0.04 2.34 2.39 2j1qA1 LEU 163 H -0.01 0.25 -0.40 -0.55 8.37 7.66 2j1qA1 LEU 163 HA 0.03 0.08 0.51 -0.75 4.35 4.21 2j1qA1 LEU 163 HB2 -0.05 0.11 0.01 -0.04 1.64 1.67 2j1qA1 LEU 163 HB3 -0.08 0.03 0.02 -0.04 1.64 1.56 2j1qA1 LEU 163 HG -0.14 -0.12 -0.06 -0.04 1.64 1.28 2j1qA1 LEU 163 HD13 -0.22 0.00 -0.05 -0.04 0.93 0.62 2j1qA1 LEU 163 HD23 -0.60 0.02 -0.08 -0.04 0.89 0.19 2j1qA1 ARG 164 H 0.05 0.31 -0.59 -0.55 8.46 7.67 2j1qA1 ARG 164 HA 0.11 0.25 0.14 -0.75 4.34 4.09 2j1qA1 ARG 164 HB2 0.04 -0.03 -0.00 -0.04 1.90 1.86 2j1qA1 ARG 164 HB3 0.04 -0.09 0.00 -0.04 1.80 1.71 2j1qA1 ARG 164 HG2 0.04 -0.00 0.01 -0.04 1.67 1.67 2j1qA1 ARG 164 HG3 0.05 0.27 0.13 -0.04 1.67 2.08 2j1qA1 ARG 164 HD2 0.02 -0.05 0.03 -0.04 3.22 3.18 2j1qA1 ARG 164 HD3 0.02 0.01 0.05 -0.04 3.22 3.26 2j1qA1 GLY 165 H 0.13 0.33 0.21 -0.55 8.43 8.56 2j1qA1 GLY 165 HA2 -0.09 -0.05 0.41 -0.51 4.01 3.77 2j1qA1 GLY 165 HA3 -0.31 0.19 0.53 -0.51 4.01 3.92 2j1qA1 LYS 166 H -0.63 0.53 0.30 -0.55 8.42 8.06 2j1qA1 LYS 166 HA -0.13 0.18 1.02 -0.75 4.32 4.64 2j1qA1 LYS 166 HB2 -0.58 -0.01 0.03 -0.04 1.87 1.27 2j1qA1 LYS 166 HB3 -0.64 0.06 -0.03 -0.04 1.79 1.13 2j1qA1 LYS 166 HG2 -0.12 0.09 -0.13 -0.04 1.46 1.26 2j1qA1 LYS 166 HG3 -0.14 -0.06 -0.25 -0.04 1.46 0.97 2j1qA1 LYS 166 HD2 -0.00 -0.01 -0.05 -0.04 1.69 1.58 2j1qA1 LYS 166 HD3 -0.08 -0.00 -0.03 -0.04 1.68 1.53 2j1qA1 LYS 166 HE2 -0.01 0.01 -0.06 -0.04 2.99 2.89 2j1qA1 LYS 166 HE3 0.03 0.00 -0.06 -0.04 2.99 2.92 2j1qA1 TYR 167 H 0.01 0.18 0.19 -0.55 8.29 8.12 2j1qA1 TYR 167 HA 0.07 0.21 1.00 -0.75 4.56 5.09 2j1qA1 TYR 167 HB2 0.17 0.02 0.01 -0.04 3.06 3.21 2j1qA1 TYR 167 HB3 -0.01 -0.01 0.12 -0.04 2.98 3.04 2j1qA1 TYR 167 HD2 0.08 -0.00 -0.20 -0.04 7.15 6.99 2j1qA1 TYR 167 HE2 0.05 -0.01 -0.22 -0.04 6.85 6.63 2j1qA1 TYR 168 H -0.45 0.94 0.35 -0.55 8.29 8.58 2j1qA1 TYR 168 HA -0.16 0.19 0.91 -0.75 4.56 4.75 2j1qA1 TYR 168 HB2 -0.18 -0.02 0.19 -0.04 3.06 3.01 2j1qA1 TYR 168 HB3 -0.13 -0.01 -0.00 -0.04 2.98 2.80 2j1qA1 TYR 168 HD2 -0.06 0.04 -0.06 -0.04 7.15 7.03 2j1qA1 TYR 168 HE2 -0.24 -0.01 -0.05 -0.04 6.85 6.50 2j1qA1 PRO 169 HA -0.17 0.10 0.75 -0.51 4.44 4.61 2j1qA1 PRO 169 HB2 0.00 0.04 0.07 -0.04 2.28 2.35 2j1qA1 PRO 169 HB3 0.17 -0.01 0.11 -0.04 2.02 2.25 2j1qA1 PRO 169 HG2 0.02 0.09 0.04 -0.04 2.03 2.15 2j1qA1 PRO 169 HG3 0.10 0.01 0.05 -0.04 2.03 2.15 2j1qA1 PRO 169 HD2 0.00 0.11 0.20 -0.04 3.68 3.95 2j1qA1 PRO 169 HD3 0.15 0.12 -0.06 -0.04 3.65 3.81 2j1qA1 LEU 170 H -0.19 0.57 0.24 -0.55 8.37 8.44 2j1qA1 LEU 170 HA -0.18 0.07 0.62 -0.75 4.35 4.12 2j1qA1 LEU 170 HB2 -0.35 0.15 0.10 -0.04 1.64 1.49 2j1qA1 LEU 170 HB3 -0.28 -0.07 -0.01 -0.04 1.64 1.24 2j1qA1 LEU 170 HG -0.33 -0.01 0.03 -0.04 1.64 1.29 2j1qA1 LEU 170 HD13 -0.63 0.00 -0.18 -0.04 0.93 0.08 2j1qA1 LEU 170 HD23 -0.43 0.02 -0.06 -0.04 0.89 0.38 2j1qA1 THR 171 H -0.12 0.15 -0.05 -0.55 8.28 7.72 2j1qA1 THR 171 HA -0.08 0.04 0.52 -0.75 4.39 4.12 2j1qA1 THR 171 HB -0.04 0.00 0.14 -0.04 4.32 4.39 2j1qA1 THR 171 HG23 -0.03 0.00 -0.09 -0.04 1.22 1.07 2j1qA1 GLY 172 H -0.03 0.17 0.20 -0.55 8.43 8.23 2j1qA1 GLY 172 HA2 -0.01 -0.02 0.24 -0.51 4.01 3.71 2j1qA1 GLY 172 HA3 -0.01 0.07 0.39 -0.51 4.01 3.95 2j1qA1 MET 173 H -0.04 0.40 -0.30 -0.55 8.47 7.98 2j1qA1 MET 173 HA -0.01 0.03 0.27 -0.75 4.52 4.06 2j1qA1 MET 173 HB2 -0.07 0.30 0.14 -0.04 2.15 2.48 2j1qA1 MET 173 HB3 -0.07 -0.02 0.13 -0.04 2.03 2.03 2j1qA1 MET 173 HG2 -0.06 0.05 -0.31 -0.04 2.63 2.27 2j1qA1 MET 173 HG3 -0.05 -0.07 -0.04 -0.04 2.56 2.36 2j1qA1 MET 173 HE3 -0.14 0.05 -0.22 -0.04 2.10 1.75 2j1qA1 THR 174 H -0.01 0.07 0.20 -0.55 8.28 8.00 2j1qA1 THR 174 HA -0.01 0.19 0.37 -0.75 4.39 4.18 2j1qA1 THR 174 HB -0.01 -0.11 0.14 -0.04 4.32 4.30 2j1qA1 THR 174 HG23 0.00 0.06 0.07 -0.04 1.22 1.32 2j1qA1 LYS 175 H -0.02 0.19 0.18 -0.55 8.42 8.21 2j1qA1 LYS 175 HA -0.03 0.13 0.43 -0.75 4.32 4.10 2j1qA1 LYS 175 HB2 -0.02 0.05 0.17 -0.04 1.87 2.03 2j1qA1 LYS 175 HB3 -0.02 -0.02 0.11 -0.04 1.79 1.82 2j1qA1 LYS 175 HG2 -0.03 -0.03 0.01 -0.04 1.46 1.37 2j1qA1 LYS 175 HG3 -0.02 0.05 0.05 -0.04 1.46 1.49 2j1qA1 LYS 175 HD2 -0.02 0.01 0.02 -0.04 1.69 1.65 2j1qA1 LYS 175 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.57 2j1qA1 LYS 175 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2j1qA1 LYS 175 HE3 -0.02 0.02 0.00 -0.04 2.99 2.95 2j1qA1 GLU 176 H -0.02 0.10 -0.07 -0.55 8.60 8.07 2j1qA1 GLU 176 HA -0.03 0.09 0.42 -0.75 4.29 4.02 2j1qA1 GLU 176 HB2 -0.01 0.02 0.09 -0.04 2.09 2.15 2j1qA1 GLU 176 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 2j1qA1 GLU 176 HG2 -0.02 0.03 -0.28 -0.04 2.34 2.03 2j1qA1 GLU 176 HG3 -0.02 0.02 0.00 -0.04 2.34 2.30 2j1qA1 THR 177 H -0.04 0.08 -0.28 -0.55 8.28 7.49 2j1qA1 THR 177 HA -0.12 0.09 0.50 -0.75 4.39 4.11 2j1qA1 THR 177 HB -0.06 0.08 0.07 -0.04 4.32 4.36 2j1qA1 THR 177 HG23 -0.28 0.02 -0.08 -0.04 1.22 0.85 2j1qA1 GLN 178 H -0.07 0.47 -0.19 -0.55 8.47 8.13 2j1qA1 GLN 178 HA -0.10 0.04 0.28 -0.75 4.36 3.82 2j1qA1 GLN 178 HB2 -0.06 0.08 0.20 -0.04 2.15 2.33 2j1qA1 GLN 178 HB3 -0.06 -0.03 -0.02 -0.04 2.02 1.86 2j1qA1 GLN 178 HG2 -0.08 -0.01 -0.03 -0.04 2.40 2.24 2j1qA1 GLN 178 HG3 -0.07 0.09 -0.11 -0.04 2.39 2.26 2j1qA1 GLN 178 HE21 -0.02 -0.04 -0.04 -0.04 6.97 6.83 2j1qA1 GLN 178 HE22 -0.05 0.02 -0.03 -0.04 7.69 7.59 2j1qA1 LYS 179 H -0.06 0.64 -0.04 -0.55 8.42 8.41 2j1qA1 LYS 179 HA -0.07 0.00 0.36 -0.75 4.32 3.85 2j1qA1 LYS 179 HB2 -0.05 0.08 0.14 -0.04 1.87 2.00 2j1qA1 LYS 179 HB3 -0.06 -0.01 -0.02 -0.04 1.79 1.67 2j1qA1 LYS 179 HG2 -0.05 -0.02 0.02 -0.04 1.46 1.38 2j1qA1 LYS 179 HG3 -0.05 0.04 0.06 -0.04 1.46 1.47 2j1qA1 LYS 179 HD2 -0.03 -0.04 -0.05 -0.04 1.69 1.53 2j1qA1 LYS 179 HD3 -0.03 -0.04 -0.12 -0.04 1.68 1.44 2j1qA1 LYS 179 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.87 2j1qA1 LYS 179 HE3 -0.04 0.03 -0.02 -0.04 2.99 2.92 2j1qA1 GLN 180 H -0.08 0.51 -0.21 -0.55 8.47 8.14 2j1qA1 GLN 180 HA -0.10 0.02 0.42 -0.75 4.36 3.96 2j1qA1 GLN 180 HB2 -0.06 -0.00 0.10 -0.04 2.15 2.14 2j1qA1 GLN 180 HB3 -0.11 0.05 0.13 -0.04 2.02 2.04 2j1qA1 GLN 180 HG2 -0.04 -0.02 -0.04 -0.04 2.40 2.26 2j1qA1 GLN 180 HG3 -0.08 0.02 -0.21 -0.04 2.39 2.07 2j1qA1 GLN 180 HE21 -0.09 0.01 -0.01 -0.04 6.97 6.84 2j1qA1 GLN 180 HE22 -0.11 0.02 -0.03 -0.04 7.69 7.53 2j1qA1 LEU 181 H -0.13 0.68 -0.14 -0.55 8.37 8.23 2j1qA1 LEU 181 HA -0.09 0.06 0.45 -0.75 4.35 4.03 2j1qA1 LEU 181 HB2 -0.10 0.11 0.09 -0.04 1.64 1.70 2j1qA1 LEU 181 HB3 0.04 -0.11 -0.16 -0.04 1.64 1.37 2j1qA1 LEU 181 HG -0.29 0.06 -0.01 -0.04 1.64 1.36 2j1qA1 LEU 181 HD13 -0.19 -0.00 -0.12 -0.04 0.93 0.58 2j1qA1 LEU 181 HD23 0.05 0.00 -0.11 -0.04 0.89 0.79 2j1qA1 ILE 182 H -0.10 0.72 -0.03 -0.55 8.25 8.29 2j1qA1 ILE 182 HA -0.08 -0.05 0.42 -0.75 4.18 3.71 2j1qA1 ILE 182 HB -0.10 0.13 0.16 -0.04 1.89 2.04 2j1qA1 ILE 182 HG12 -0.05 -0.03 -0.01 -0.04 1.49 1.36 2j1qA1 ILE 182 HG13 -0.06 0.00 0.02 -0.04 1.21 1.13 2j1qA1 ILE 182 HG23 -0.10 -0.01 -0.16 -0.04 0.93 0.62 2j1qA1 ILE 182 HD13 -0.05 -0.03 -0.16 -0.04 0.88 0.60 2j1qA1 ASP 183 H -0.16 0.51 -0.20 -0.55 8.40 8.00 2j1qA1 ASP 183 HA -0.27 0.00 0.44 -0.75 4.63 4.05 2j1qA1 ASP 183 HB2 -0.14 0.16 0.21 -0.04 2.71 2.90 2j1qA1 ASP 183 HB3 -0.17 0.04 -0.06 -0.04 2.70 2.48 2j1qA1 ASP 184 H -0.31 0.33 -0.23 -0.55 8.40 7.64 2j1qA1 ASP 184 HA -0.42 0.09 0.65 -0.75 4.63 4.19 2j1qA1 ASP 184 HB2 -0.74 -0.01 0.09 -0.04 2.71 2.01 2j1qA1 ASP 184 HB3 -2.08 -0.02 0.07 -0.04 2.70 0.64 2j1qA1 HIS 185 H -0.42 0.38 -0.53 -0.55 8.41 7.29 2j1qA1 HIS 185 HA 0.04 0.00 0.33 -0.75 4.63 4.25 2j1qA1 HIS 185 HB2 -0.03 0.19 0.17 -0.04 3.26 3.54 2j1qA1 HIS 185 HB3 0.07 -0.10 0.16 -0.04 3.20 3.29 2j1qA1 HIS 185 HD2 -0.14 0.05 -0.31 -0.04 6.97 6.53 2j1qA1 HIS 185 HE1 -0.02 -0.08 -0.02 -0.04 7.75 7.59 2j1qA1 PHE 186 H 0.08 0.59 -0.09 -0.55 8.34 8.37 2j1qA1 PHE 186 HA 0.36 0.18 0.65 -0.75 4.62 5.06 2j1qA1 PHE 186 HB2 0.03 -0.02 -0.01 -0.04 3.15 3.11 2j1qA1 PHE 186 HB3 0.22 -0.07 -0.03 -0.04 3.06 3.14 2j1qA1 PHE 186 HD2 -0.11 0.03 -0.22 -0.04 7.28 6.95 2j1qA1 PHE 186 HE2 -0.36 -0.01 -0.07 -0.04 7.38 6.89 2j1qA1 PHE 186 HZ -0.09 0.04 -0.04 -0.04 7.32 7.19 2j1qA1 LEU 187 H 0.17 0.07 -0.24 -0.55 8.37 7.83 2j1qA1 LEU 187 HA -0.09 0.07 0.38 -0.75 4.35 3.95 2j1qA1 LEU 187 HB2 -0.04 -0.09 -0.14 -0.04 1.64 1.34 2j1qA1 LEU 187 HB3 -0.02 -0.02 -0.07 -0.04 1.64 1.49 2j1qA1 LEU 187 HG -0.16 0.16 -0.13 -0.04 1.64 1.47 2j1qA1 LEU 187 HD13 -0.22 -0.02 0.00 -0.04 0.93 0.65 2j1qA1 LEU 187 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.70 2j1qA1 PHE 188 H -0.70 0.17 0.15 -0.55 8.34 7.41 2j1qA1 PHE 188 HA -0.28 0.15 0.39 -0.75 4.62 4.13 2j1qA1 PHE 188 HB2 -0.52 0.00 0.10 -0.04 3.15 2.69 2j1qA1 PHE 188 HB3 -2.01 0.06 -0.03 -0.04 3.06 1.04 2j1qA1 PHE 188 HD2 -1.29 0.13 -0.18 -0.04 7.28 5.90 2j1qA1 PHE 188 HE2 -0.17 0.07 -0.08 -0.04 7.38 7.16 2j1qA1 PHE 188 HZ -0.16 0.10 0.00 -0.04 7.32 7.22 2j1qA1 LYS 189 H 0.11 0.25 0.07 -0.55 8.42 8.30 2j1qA1 LYS 189 HA 0.18 0.13 0.62 -0.75 4.32 4.50 2j1qA1 LYS 189 HB2 -0.10 -0.10 0.12 -0.04 1.87 1.75 2j1qA1 LYS 189 HB3 -0.04 0.04 -0.18 -0.04 1.79 1.58 2j1qA1 LYS 189 HG2 -0.02 -0.05 -0.13 -0.04 1.46 1.21 2j1qA1 LYS 189 HG3 -0.11 0.22 -0.22 -0.04 1.46 1.31 2j1qA1 LYS 189 HD2 -0.08 -0.03 -0.05 -0.04 1.69 1.49 2j1qA1 LYS 189 HD3 -0.04 -0.00 -0.11 -0.04 1.68 1.49 2j1qA1 LYS 189 HE2 -0.03 -0.01 -0.08 -0.04 2.99 2.83 2j1qA1 LYS 189 HE3 -0.08 0.10 -0.08 -0.04 2.99 2.88 2j1qA1 GLU 190 H -0.58 0.07 0.10 -0.55 8.60 7.64 2j1qA1 GLU 190 HA -2.09 0.10 0.29 -0.75 4.29 1.83 2j1qA1 GLU 190 HB2 -1.01 0.02 0.11 -0.04 2.09 1.16 2j1qA1 GLU 190 HB3 -1.94 -0.02 0.11 -0.04 1.99 0.10 2j1qA1 GLU 190 HG2 -0.41 0.11 -0.16 -0.04 2.34 1.83 2j1qA1 GLU 190 HG3 -0.43 0.00 -0.01 -0.04 2.34 1.86 2j1qA1 GLY 191 H -0.45 0.08 0.13 -0.55 8.43 7.64 2j1qA1 GLY 191 HA2 -0.09 0.09 0.34 -0.51 4.01 3.85 2j1qA1 GLY 191 HA3 -0.09 -0.03 0.32 -0.51 4.01 3.70 2j1qA1 ASP 192 H 0.02 0.07 0.16 -0.55 8.40 8.10 2j1qA1 ASP 192 HA -0.05 0.23 0.44 -0.75 4.63 4.49 2j1qA1 ASP 192 HB2 0.06 -0.03 0.19 -0.04 2.71 2.89 2j1qA1 ASP 192 HB3 0.06 0.15 0.13 -0.04 2.70 3.00 2j1qA1 ARG 193 H -0.13 0.22 0.14 -0.55 8.46 8.15 2j1qA1 ARG 193 HA -0.15 0.11 0.32 -0.75 4.34 3.86 2j1qA1 ARG 193 HB2 -0.26 0.07 0.05 -0.04 1.90 1.72 2j1qA1 ARG 193 HB3 -0.20 0.06 0.11 -0.04 1.80 1.74 2j1qA1 ARG 193 HG2 -0.48 -0.09 0.08 -0.04 1.67 1.14 2j1qA1 ARG 193 HG3 -1.03 0.03 -0.17 -0.04 1.67 0.45 2j1qA1 ARG 193 HD2 -0.30 0.05 -0.03 -0.04 3.22 2.90 2j1qA1 ARG 193 HD3 -0.20 0.03 0.02 -0.04 3.22 3.02 2j1qA1 PHE 194 H -0.13 0.06 -0.26 -0.55 8.34 7.46 2j1qA1 PHE 194 HA 0.07 0.17 0.49 -0.75 4.62 4.60 2j1qA1 PHE 194 HB2 0.11 -0.02 0.01 -0.04 3.15 3.21 2j1qA1 PHE 194 HB3 0.20 0.03 -0.03 -0.04 3.06 3.21 2j1qA1 PHE 194 HD2 0.05 0.00 -0.01 -0.04 7.28 7.28 2j1qA1 PHE 194 HE2 0.01 0.04 -0.09 -0.04 7.38 7.30 2j1qA1 PHE 194 HZ 0.01 0.09 -0.10 -0.04 7.32 7.27 2j1qA1 LEU 195 H 0.13 0.10 -0.22 -0.55 8.37 7.83 2j1qA1 LEU 195 HA -0.03 0.12 0.43 -0.75 4.35 4.11 2j1qA1 LEU 195 HB2 0.01 0.03 0.02 -0.04 1.64 1.65 2j1qA1 LEU 195 HB3 0.00 0.04 -0.11 -0.04 1.64 1.53 2j1qA1 LEU 195 HG 0.14 -0.10 -0.00 -0.04 1.64 1.64 2j1qA1 LEU 195 HD13 0.07 0.01 0.06 -0.04 0.93 1.04 2j1qA1 LEU 195 HD23 0.10 0.02 -0.03 -0.04 0.89 0.94 2j1qA1 GLN 196 H -0.06 0.65 -0.15 -0.55 8.47 8.36 2j1qA1 GLN 196 HA -0.12 -0.03 0.34 -0.75 4.36 3.80 2j1qA1 GLN 196 HB2 -0.13 -0.00 0.02 -0.04 2.15 2.00 2j1qA1 GLN 196 HB3 -0.14 0.01 -0.09 -0.04 2.02 1.75 2j1qA1 GLN 196 HG2 -0.13 0.25 -0.24 -0.04 2.40 2.24 2j1qA1 GLN 196 HG3 -0.13 -0.03 -0.11 -0.04 2.39 2.09 2j1qA1 GLN 196 HE21 -0.28 -0.05 -0.02 -0.04 6.97 6.58 2j1qA1 GLN 196 HE22 -0.23 0.51 -0.06 -0.04 7.69 7.86 2j1qA1 ALA 197 H -0.09 0.51 -0.29 -0.55 8.40 7.98 2j1qA1 ALA 197 HA -0.20 0.08 0.40 -0.75 4.34 3.87 2j1qA1 ALA 197 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 2j1qA1 ALA 198 H -0.01 0.19 -0.59 -0.55 8.40 7.43 2j1qA1 ALA 198 HA 0.14 0.04 0.65 -0.75 4.34 4.42 2j1qA1 ALA 198 HB3 0.02 0.00 0.06 -0.04 1.41 1.45 2j1qA1 HIS 199 H -0.25 0.42 -0.56 -0.55 8.41 7.47 2j1qA1 HIS 199 HA 0.02 -0.01 0.27 -0.75 4.63 4.16 2j1qA1 HIS 199 HB2 0.07 0.16 -0.02 -0.04 3.26 3.42 2j1qA1 HIS 199 HB3 0.05 -0.01 0.23 -0.04 3.20 3.43 2j1qA1 HIS 199 HD2 0.04 0.04 -0.19 -0.04 6.97 6.81 2j1qA1 HIS 199 HE1 -0.01 -0.05 -0.01 -0.04 7.75 7.63 2j1qA1 ALA 200 H 0.01 0.52 -0.13 -0.55 8.40 8.25 2j1qA1 ALA 200 HA -0.03 0.10 0.16 -0.75 4.34 3.82 2j1qA1 ALA 200 HB3 -0.10 -0.02 -0.03 -0.04 1.41 1.22 2j1qA1 CYS 201 H 0.05 0.04 -0.34 -0.55 8.50 7.70 2j1qA1 CYS 201 HA 0.31 0.34 0.74 -0.75 4.58 5.22 2j1qA1 CYS 201 HB2 -0.08 -0.01 -0.00 -0.04 2.97 2.83 2j1qA1 CYS 201 HB3 -0.14 -0.02 0.14 -0.04 2.97 2.91 2j1qA1 LYS 202 H 0.18 0.28 -0.28 -0.55 8.42 8.04 2j1qA1 LYS 202 HA -0.05 -0.01 0.32 -0.75 4.32 3.83 2j1qA1 LYS 202 HB2 0.14 0.17 -0.01 -0.04 1.87 2.13 2j1qA1 LYS 202 HB3 -0.56 -0.07 0.03 -0.04 1.79 1.15 2j1qA1 LYS 202 HG2 0.11 -0.14 -0.11 -0.04 1.46 1.27 2j1qA1 LYS 202 HG3 0.08 0.17 0.02 -0.04 1.46 1.68 2j1qA1 LYS 202 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2j1qA1 LYS 202 HD3 -0.29 -0.06 0.04 -0.04 1.68 1.33 2j1qA1 LYS 202 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2j1qA1 LYS 202 HE3 -0.04 -0.02 -0.08 -0.04 2.99 2.81 2j1qA1 PHE 203 H -0.32 0.10 0.16 -0.55 8.34 7.72 2j1qA1 PHE 203 HA 0.04 0.01 0.31 -0.75 4.62 4.22 2j1qA1 PHE 203 HB2 -0.12 0.28 -0.02 -0.04 3.15 3.25 2j1qA1 PHE 203 HB3 -0.02 -0.08 0.18 -0.04 3.06 3.10 2j1qA1 PHE 203 HD2 0.17 0.12 -0.16 -0.04 7.28 7.37 2j1qA1 PHE 203 HE2 0.10 0.14 0.02 -0.04 7.38 7.60 2j1qA1 PHE 203 HZ 0.07 0.02 0.04 -0.04 7.32 7.41 2j1qA1 TRP 204 H 0.23 0.08 -0.20 -0.55 7.97 7.53 2j1qA1 TRP 204 HA -0.08 0.10 0.27 -0.75 4.62 4.15 2j1qA1 TRP 204 HB2 -0.05 0.26 0.07 -0.04 3.23 3.47 2j1qA1 TRP 204 HB3 -0.04 -0.06 0.03 -0.04 3.23 3.12 2j1qA1 TRP 204 HD1 -0.05 -0.01 -0.17 -0.04 7.22 6.95 2j1qA1 TRP 204 HE1 -0.09 0.00 -0.03 -0.04 10.20 10.04 2j1qA1 TRP 204 HE3 -0.05 0.09 -0.09 -0.04 7.59 7.49 2j1qA1 TRP 204 HZ2 0.05 -0.01 -0.34 -0.04 7.44 7.09 2j1qA1 TRP 204 HZ3 0.01 0.14 0.00 -0.04 7.13 7.24 2j1qA1 TRP 204 HH2 0.27 0.06 -0.13 -0.04 7.19 7.35 2j1qA1 PRO 205 HA -1.72 0.10 0.28 -0.51 4.44 2.60 2j1qA1 PRO 205 HB2 -0.50 -0.06 0.01 -0.04 2.28 1.69 2j1qA1 PRO 205 HB3 -0.45 0.04 0.00 -0.04 2.02 1.58 2j1qA1 PRO 205 HG2 -0.17 -0.07 -0.21 -0.04 2.03 1.53 2j1qA1 PRO 205 HG3 -0.09 0.08 -0.09 -0.04 2.03 1.89 2j1qA1 PRO 205 HD2 -0.05 0.06 0.21 -0.04 3.68 3.86 2j1qA1 PRO 205 HD3 0.05 0.11 0.18 -0.04 3.65 3.96 2j1qA1 THR 206 H -0.18 0.51 0.11 -0.55 8.28 8.18 2j1qA1 THR 206 HA -0.14 -0.09 0.49 -0.75 4.39 3.89 2j1qA1 THR 206 HB -0.10 0.05 0.12 -0.04 4.32 4.35 2j1qA1 THR 206 HG23 -0.04 -0.03 -0.06 -0.04 1.22 1.05 2j1qA1 GLY 207 H -0.08 0.07 0.17 -0.55 8.43 8.05 2j1qA1 GLY 207 HA2 0.02 -0.03 0.24 -0.51 4.01 3.72 2j1qA1 GLY 207 HA3 0.07 0.05 0.32 -0.51 4.01 3.94 2j1qA1 ARG 208 H -0.24 0.35 -0.17 -0.55 8.46 7.85 2j1qA1 ARG 208 HA 0.02 0.43 0.89 -0.75 4.34 4.93 2j1qA1 ARG 208 HB2 -0.65 0.02 0.09 -0.04 1.90 1.31 2j1qA1 ARG 208 HB3 -0.18 -0.05 0.00 -0.04 1.80 1.53 2j1qA1 ARG 208 HG2 -1.43 -0.13 -0.11 -0.04 1.67 -0.04 2j1qA1 ARG 208 HG3 -0.13 0.17 -0.12 -0.04 1.67 1.54 2j1qA1 ARG 208 HD2 -0.33 -0.05 -0.57 -0.04 3.22 2.23 2j1qA1 ARG 208 HD3 -0.80 -0.11 -0.47 -0.04 3.22 1.80 2j1qA1 GLY 209 H 0.23 0.47 0.36 -0.55 8.43 8.95 2j1qA1 GLY 209 HA2 -0.19 0.04 0.47 -0.51 4.01 3.82 2j1qA1 GLY 209 HA3 -0.11 0.01 0.40 -0.51 4.01 3.80 2j1qA1 ILE 210 H -0.35 0.56 0.28 -0.55 8.25 8.18 2j1qA1 ILE 210 HA 0.33 0.34 1.08 -0.75 4.18 5.18 2j1qA1 ILE 210 HB 0.05 -0.04 0.11 -0.04 1.89 1.97 2j1qA1 ILE 210 HG12 0.06 0.10 -0.01 -0.04 1.49 1.61 2j1qA1 ILE 210 HG13 -0.20 -0.18 -0.45 -0.04 1.21 0.34 2j1qA1 ILE 210 HG23 0.33 0.01 -0.13 -0.04 0.93 1.09 2j1qA1 ILE 210 HD13 -0.33 -0.02 -0.05 -0.04 0.88 0.43 2j1qA1 TYR 211 H 0.29 0.64 0.43 -0.55 8.29 9.10 2j1qA1 TYR 211 HA 0.05 0.35 1.04 -0.75 4.56 5.25 2j1qA1 TYR 211 HB2 0.33 -0.06 -0.07 -0.04 3.06 3.22 2j1qA1 TYR 211 HB3 0.12 -0.08 0.09 -0.04 2.98 3.07 2j1qA1 TYR 211 HD2 0.14 -0.11 -0.43 -0.04 7.15 6.72 2j1qA1 TYR 211 HE2 0.21 0.02 -0.38 -0.04 6.85 6.66 2j1qA1 HIS 212 H -0.58 0.43 0.31 -0.55 8.41 8.03 2j1qA1 HIS 212 HA -0.21 0.24 0.64 -0.75 4.63 4.54 2j1qA1 HIS 212 HB2 -0.25 0.04 0.27 -0.04 3.26 3.29 2j1qA1 HIS 212 HB3 -0.45 -0.02 0.08 -0.04 3.20 2.77 2j1qA1 HIS 212 HD2 0.21 -0.03 -0.11 -0.04 6.97 6.99 2j1qA1 HIS 212 HE1 0.16 -0.02 -0.07 -0.04 7.75 7.78 2j1qA1 ASN 213 H 0.17 0.29 0.25 -0.55 8.53 8.69 2j1qA1 ASN 213 HA -0.06 0.24 0.64 -0.75 4.76 4.83 2j1qA1 ASN 213 HB2 0.12 0.20 0.06 -0.04 2.88 3.22 2j1qA1 ASN 213 HB3 0.28 0.05 0.04 -0.04 2.79 3.12 2j1qA1 ASN 213 HD21 0.13 -0.13 -0.03 -0.04 7.03 6.97 2j1qA1 ASN 213 HD22 0.10 0.59 0.13 -0.04 7.74 8.52 2j1qA1 ASP 214 H 0.06 0.58 0.27 -0.55 8.40 8.76 2j1qA1 ASP 214 HA 0.13 0.07 0.27 -0.75 4.63 4.34 2j1qA1 ASP 214 HB2 0.06 -0.03 0.11 -0.04 2.71 2.81 2j1qA1 ASP 214 HB3 0.06 -0.02 0.01 -0.04 2.70 2.72 2j1qA1 ALA 215 H 0.10 0.12 -0.08 -0.55 8.40 7.99 2j1qA1 ALA 215 HA 0.08 0.11 0.50 -0.75 4.34 4.27 2j1qA1 ALA 215 HB3 0.07 -0.00 0.08 -0.04 1.41 1.52 2j1qA1 LYS 216 H 0.20 0.33 -0.51 -0.55 8.42 7.88 2j1qA1 LYS 216 HA 0.22 0.05 0.30 -0.75 4.32 4.13 2j1qA1 LYS 216 HB2 0.10 0.21 0.13 -0.04 1.87 2.27 2j1qA1 LYS 216 HB3 0.24 -0.02 0.20 -0.04 1.79 2.17 2j1qA1 LYS 216 HG2 0.05 -0.01 -0.01 -0.04 1.46 1.46 2j1qA1 LYS 216 HG3 0.14 0.15 -0.25 -0.04 1.46 1.45 2j1qA1 LYS 216 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2j1qA1 LYS 216 HD3 -0.14 -0.01 0.00 -0.04 1.68 1.50 2j1qA1 LYS 216 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.78 2j1qA1 LYS 216 HE3 0.07 0.04 -0.02 -0.04 2.99 3.03 2j1qA1 THR 217 H 0.16 -0.01 -0.04 -0.55 8.28 7.83 2j1qA1 THR 217 HA 0.11 0.38 0.89 -0.75 4.39 5.02 2j1qA1 THR 217 HB 0.09 -0.01 0.24 -0.04 4.32 4.60 2j1qA1 THR 217 HG23 0.07 0.03 -0.08 -0.04 1.22 1.20 2j1qA1 PHE 218 H 0.15 0.11 0.04 -0.55 8.34 8.09 2j1qA1 PHE 218 HA -0.00 0.35 0.95 -0.75 4.62 5.17 2j1qA1 PHE 218 HB2 0.04 0.04 -0.11 -0.04 3.15 3.08 2j1qA1 PHE 218 HB3 0.07 -0.13 0.06 -0.04 3.06 3.02 2j1qA1 PHE 218 HD2 0.14 0.00 -0.10 -0.04 7.28 7.29 2j1qA1 PHE 218 HE2 0.09 -0.01 -0.15 -0.04 7.38 7.26 2j1qA1 PHE 218 HZ 0.02 -0.01 -0.15 -0.04 7.32 7.14 2j1qA1 LEU 219 H -0.65 0.70 0.39 -0.55 8.37 8.26 2j1qA1 LEU 219 HA -0.37 0.32 1.08 -0.75 4.35 4.63 2j1qA1 LEU 219 HB2 -0.68 0.01 -0.17 -0.04 1.64 0.76 2j1qA1 LEU 219 HB3 -0.42 -0.05 0.04 -0.04 1.64 1.17 2j1qA1 LEU 219 HG -0.45 -0.06 -0.23 -0.04 1.64 0.86 2j1qA1 LEU 219 HD13 -0.44 0.07 0.02 -0.04 0.93 0.54 2j1qA1 LEU 219 HD23 -0.31 0.01 -0.09 -0.04 0.89 0.45 2j1qA1 VAL 220 H -0.07 0.76 0.45 -0.55 8.24 8.83 2j1qA1 VAL 220 HA -0.18 0.29 1.08 -0.75 4.13 4.56 2j1qA1 VAL 220 HB 0.15 -0.09 0.11 -0.04 2.12 2.26 2j1qA1 VAL 220 HG13 0.09 -0.01 -0.18 -0.04 0.97 0.83 2j1qA1 VAL 220 HG23 -0.21 -0.01 -0.14 -0.04 0.95 0.55 2j1qA1 TRP 221 H 0.09 0.62 0.38 -0.55 7.97 8.51 2j1qA1 TRP 221 HA 0.23 0.28 1.09 -0.75 4.62 5.46 2j1qA1 TRP 221 HB2 -0.11 -0.09 0.18 -0.04 3.23 3.17 2j1qA1 TRP 221 HB3 -0.36 -0.04 -0.03 -0.04 3.23 2.76 2j1qA1 TRP 221 HD1 0.17 0.12 -0.16 -0.04 7.22 7.32 2j1qA1 TRP 221 HE1 0.19 0.32 -0.02 -0.04 10.20 10.65 2j1qA1 TRP 221 HE3 -0.22 -0.12 -0.08 -0.04 7.59 7.12 2j1qA1 TRP 221 HZ2 0.22 0.12 -0.38 -0.04 7.44 7.35 2j1qA1 TRP 221 HZ3 0.01 -0.06 -0.09 -0.04 7.13 6.95 2j1qA1 TRP 221 HH2 0.14 0.01 -0.12 -0.04 7.19 7.18 2j1qA1 VAL 222 H 0.37 0.71 0.34 -0.55 8.24 9.11 2j1qA1 VAL 222 HA 0.15 0.30 1.02 -0.75 4.13 4.84 2j1qA1 VAL 222 HB 0.27 -0.14 0.17 -0.04 2.12 2.38 2j1qA1 VAL 222 HG13 0.09 0.04 -0.00 -0.04 0.97 1.06 2j1qA1 VAL 222 HG23 0.29 0.01 -0.19 -0.04 0.95 1.01 2j1qA1 ASN 223 H 0.10 0.67 0.33 -0.55 8.53 9.09 2j1qA1 ASN 223 HA 0.14 -0.00 0.21 -0.75 4.76 4.35 2j1qA1 ASN 223 HB2 0.11 0.27 -0.29 -0.04 2.88 2.93 2j1qA1 ASN 223 HB3 0.22 -0.02 0.07 -0.04 2.79 3.03 2j1qA1 ASN 223 HD21 0.01 -0.12 0.05 -0.04 7.03 6.92 2j1qA1 ASN 223 HD22 0.15 0.51 0.08 -0.04 7.74 8.44 2j1qA1 GLU 224 H -0.08 0.09 -0.31 -0.55 8.60 7.75 2j1qA1 GLU 224 HA -0.09 0.22 0.67 -0.75 4.29 4.33 2j1qA1 GLU 224 HB2 -1.95 0.04 -0.11 -0.04 2.09 0.03 2j1qA1 GLU 224 HB3 -0.22 -0.07 -0.09 -0.04 1.99 1.56 2j1qA1 GLU 224 HG2 -0.31 0.04 -0.01 -0.04 2.34 2.02 2j1qA1 GLU 224 HG3 -1.14 0.01 -0.08 -0.04 2.34 1.09 2j1qA1 GLU 225 H 0.01 0.09 -0.03 -0.55 8.60 8.12 2j1qA1 GLU 225 HA 0.03 0.13 0.29 -0.75 4.29 3.99 2j1qA1 GLU 225 HB2 0.12 0.10 0.06 -0.04 2.09 2.33 2j1qA1 GLU 225 HB3 0.11 -0.07 0.06 -0.04 1.99 2.05 2j1qA1 GLU 225 HG2 0.33 -0.08 -0.25 -0.04 2.34 2.31 2j1qA1 GLU 225 HG3 0.38 0.00 0.00 -0.04 2.34 2.69 2j1qA1 ASP 226 H 0.03 0.14 0.07 -0.55 8.40 8.10 2j1qA1 ASP 226 HA -0.15 0.15 0.90 -0.75 4.63 4.77 2j1qA1 ASP 226 HB2 -0.03 0.08 0.03 -0.04 2.71 2.76 2j1qA1 ASP 226 HB3 -0.12 0.13 0.13 -0.04 2.70 2.80 2j1qA1 HIS 227 H -0.30 0.13 0.25 -0.55 8.41 7.94 2j1qA1 HIS 227 HA -0.02 0.07 0.50 -0.75 4.63 4.43 2j1qA1 HIS 227 HB2 -0.05 0.11 0.28 -0.04 3.26 3.56 2j1qA1 HIS 227 HB3 -0.05 0.06 0.08 -0.04 3.20 3.25 2j1qA1 HIS 227 HD2 -0.04 0.02 -0.00 -0.04 6.97 6.90 2j1qA1 HIS 227 HE1 0.37 0.19 -0.09 -0.04 7.75 8.18 2j1qA1 LEU 228 H -0.00 0.42 0.12 -0.55 8.37 8.36 2j1qA1 LEU 228 HA 0.06 0.37 1.07 -0.75 4.35 5.09 2j1qA1 LEU 228 HB2 -0.09 -0.09 0.07 -0.04 1.64 1.49 2j1qA1 LEU 228 HB3 -0.03 0.06 -0.10 -0.04 1.64 1.52 2j1qA1 LEU 228 HG 0.07 -0.11 -0.32 -0.04 1.64 1.25 2j1qA1 LEU 228 HD13 0.08 0.00 -0.14 -0.04 0.93 0.83 2j1qA1 LEU 228 HD23 0.07 0.06 -0.04 -0.04 0.89 0.93 2j1qA1 ARG 229 H 0.04 0.71 0.37 -0.55 8.46 9.03 2j1qA1 ARG 229 HA -0.09 0.22 0.96 -0.75 4.34 4.68 2j1qA1 ARG 229 HB2 0.01 -0.13 0.06 -0.04 1.90 1.79 2j1qA1 ARG 229 HB3 -0.05 -0.05 0.20 -0.04 1.80 1.86 2j1qA1 ARG 229 HG2 -0.26 0.05 -0.13 -0.04 1.67 1.30 2j1qA1 ARG 229 HG3 -0.11 0.05 0.05 -0.04 1.67 1.63 2j1qA1 ARG 229 HD2 0.04 -0.08 -0.04 -0.04 3.22 3.10 2j1qA1 ARG 229 HD3 -0.47 0.06 -0.08 -0.04 3.22 2.69 2j1qA1 ILE 230 H -0.13 0.72 0.32 -0.55 8.25 8.61 2j1qA1 ILE 230 HA -0.19 0.23 1.03 -0.75 4.18 4.49 2j1qA1 ILE 230 HB -0.05 -0.04 0.04 -0.04 1.89 1.80 2j1qA1 ILE 230 HG12 -0.01 0.06 -0.19 -0.04 1.49 1.31 2j1qA1 ILE 230 HG13 -0.08 -0.19 -0.56 -0.04 1.21 0.33 2j1qA1 ILE 230 HG23 0.16 0.01 -0.12 -0.04 0.93 0.93 2j1qA1 ILE 230 HD13 -0.12 -0.00 -0.19 -0.04 0.88 0.53 2j1qA1 ILE 231 H -0.34 0.79 0.45 -0.55 8.25 8.61 2j1qA1 ILE 231 HA -0.08 0.27 1.27 -0.75 4.18 4.89 2j1qA1 ILE 231 HB -0.29 -0.02 0.06 -0.04 1.89 1.60 2j1qA1 ILE 231 HG12 -0.27 0.01 -0.13 -0.04 1.49 1.06 2j1qA1 ILE 231 HG13 -0.24 -0.03 -0.54 -0.04 1.21 0.36 2j1qA1 ILE 231 HG23 -0.11 0.00 -0.20 -0.04 0.93 0.58 2j1qA1 ILE 231 HD13 -0.64 0.02 -0.21 -0.04 0.88 0.02 2j1qA1 SER 232 H 0.03 0.69 0.45 -0.55 8.46 9.08 2j1qA1 SER 232 HA 0.14 0.28 0.97 -0.75 4.49 5.13 2j1qA1 SER 232 HB2 0.20 -0.09 0.11 -0.04 3.95 4.13 2j1qA1 SER 232 HB3 0.10 -0.03 0.24 -0.04 3.93 4.20 2j1qA1 MET 233 H 0.08 0.65 0.28 -0.55 8.47 8.94 2j1qA1 MET 233 HA 0.03 0.20 0.89 -0.75 4.52 4.89 2j1qA1 MET 233 HB2 0.02 0.04 0.07 -0.04 2.15 2.24 2j1qA1 MET 233 HB3 0.01 -0.02 -0.30 -0.04 2.03 1.68 2j1qA1 MET 233 HG2 0.07 0.07 -0.20 -0.04 2.63 2.53 2j1qA1 MET 233 HG3 0.06 0.02 -0.17 -0.04 2.56 2.44 2j1qA1 MET 233 HE3 0.10 -0.01 -0.30 -0.04 2.10 1.85 2j1qA1 GLN 234 H 0.03 0.55 0.39 -0.55 8.47 8.90 2j1qA1 GLN 234 HA 0.04 0.12 0.37 -0.75 4.36 4.13 2j1qA1 GLN 234 HB2 0.03 -0.03 0.22 -0.04 2.15 2.33 2j1qA1 GLN 234 HB3 0.05 0.12 0.12 -0.04 2.02 2.26 2j1qA1 GLN 234 HG2 0.03 -0.07 -0.11 -0.04 2.40 2.21 2j1qA1 GLN 234 HG3 0.03 0.23 -0.21 -0.04 2.39 2.40 2j1qA1 GLN 234 HE21 0.03 -0.10 -0.02 -0.04 6.97 6.85 2j1qA1 GLN 234 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 2j1qA1 LYS 235 H 0.02 0.11 0.20 -0.55 8.42 8.20 2j1qA1 LYS 235 HA 0.00 0.21 0.90 -0.75 4.32 4.68 2j1qA1 LYS 235 HB2 0.01 -0.07 0.16 -0.04 1.87 1.93 2j1qA1 LYS 235 HB3 0.00 0.06 0.19 -0.04 1.79 2.00 2j1qA1 LYS 235 HG2 -0.01 0.07 0.11 -0.04 1.46 1.58 2j1qA1 LYS 235 HG3 -0.00 -0.05 0.09 -0.04 1.46 1.45 2j1qA1 LYS 235 HD2 0.00 -0.01 0.07 -0.04 1.69 1.71 2j1qA1 LYS 235 HD3 -0.00 -0.02 0.06 -0.04 1.68 1.68 2j1qA1 LYS 235 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 2j1qA1 LYS 235 HE3 -0.01 0.04 0.02 -0.04 2.99 3.00 2j1qA1 GLY 236 H 0.02 0.67 0.09 -0.55 8.43 8.66 2j1qA1 GLY 236 HA2 0.03 0.21 0.30 -0.51 4.01 4.04 2j1qA1 GLY 236 HA3 0.02 0.00 0.50 -0.51 4.01 4.02 2j1qA1 GLY 237 H 0.03 0.13 0.11 -0.55 8.43 8.15 2j1qA1 GLY 237 HA2 0.04 0.29 0.49 -0.51 4.01 4.32 2j1qA1 GLY 237 HA3 0.04 -0.09 0.28 -0.51 4.01 3.73 2j1qA1 ASN 238 H 0.03 0.29 -0.17 -0.55 8.53 8.15 2j1qA1 ASN 238 HA 0.05 0.06 0.67 -0.75 4.76 4.79 2j1qA1 ASN 238 HB2 0.04 0.06 0.09 -0.04 2.88 3.03 2j1qA1 ASN 238 HB3 0.04 0.06 0.16 -0.04 2.79 3.01 2j1qA1 ASN 238 HD21 0.05 0.05 -0.03 -0.04 7.03 7.06 2j1qA1 ASN 238 HD22 0.04 0.07 0.01 -0.04 7.74 7.82 2j1qA1 LEU 239 H 0.05 0.56 0.40 -0.55 8.37 8.83 2j1qA1 LEU 239 HA -0.00 0.08 0.27 -0.75 4.35 3.95 2j1qA1 LEU 239 HB2 0.01 0.07 0.13 -0.04 1.64 1.81 2j1qA1 LEU 239 HB3 0.07 0.04 0.20 -0.04 1.64 1.91 2j1qA1 LEU 239 HG -0.32 -0.05 -0.13 -0.04 1.64 1.10 2j1qA1 LEU 239 HD13 -0.16 -0.01 0.00 -0.04 0.93 0.72 2j1qA1 LEU 239 HD23 -0.01 0.03 0.02 -0.04 0.89 0.89 2j1qA1 LYS 240 H 0.12 0.18 -0.28 -0.55 8.42 7.88 2j1qA1 LYS 240 HA 0.20 0.10 0.38 -0.75 4.32 4.25 2j1qA1 LYS 240 HB2 0.19 0.13 -0.32 -0.04 1.87 1.83 2j1qA1 LYS 240 HB3 0.10 -0.14 -0.10 -0.04 1.79 1.60 2j1qA1 LYS 240 HG2 0.10 -0.06 -0.28 -0.04 1.46 1.18 2j1qA1 LYS 240 HG3 0.19 0.15 -0.02 -0.04 1.46 1.74 2j1qA1 LYS 240 HD2 0.09 -0.07 -0.06 -0.04 1.69 1.61 2j1qA1 LYS 240 HD3 0.12 0.31 0.03 -0.04 1.68 2.10 2j1qA1 LYS 240 HE2 0.07 -0.11 -0.08 -0.04 2.99 2.83 2j1qA1 LYS 240 HE3 0.06 -0.02 -0.07 -0.04 2.99 2.92 2j1qA1 GLU 241 H 0.06 0.09 -0.28 -0.55 8.60 7.93 2j1qA1 GLU 241 HA 0.04 0.03 0.36 -0.75 4.29 3.96 2j1qA1 GLU 241 HB2 0.04 0.12 0.05 -0.04 2.09 2.26 2j1qA1 GLU 241 HB3 0.03 0.04 -0.03 -0.04 1.99 1.99 2j1qA1 GLU 241 HG2 0.04 0.01 -0.01 -0.04 2.34 2.34 2j1qA1 GLU 241 HG3 0.05 -0.09 -0.01 -0.04 2.34 2.24 2j1qA1 VAL 242 H 0.04 0.40 -0.27 -0.55 8.24 7.86 2j1qA1 VAL 242 HA 0.05 0.07 0.25 -0.75 4.13 3.74 2j1qA1 VAL 242 HB 0.02 0.02 0.02 -0.04 2.12 2.14 2j1qA1 VAL 242 HG13 0.04 -0.02 -0.38 -0.04 0.97 0.57 2j1qA1 VAL 242 HG23 0.03 0.03 -0.18 -0.04 0.95 0.80 2j1qA1 PHE 243 H 0.08 0.70 -0.07 -0.55 8.34 8.50 2j1qA1 PHE 243 HA -0.09 0.04 0.40 -0.75 4.62 4.23 2j1qA1 PHE 243 HB2 -0.33 0.01 0.08 -0.04 3.15 2.88 2j1qA1 PHE 243 HB3 -0.35 0.05 0.11 -0.04 3.06 2.83 2j1qA1 PHE 243 HD2 -0.34 0.01 -0.01 -0.04 7.28 6.90 2j1qA1 PHE 243 HE2 0.12 0.12 -0.02 -0.04 7.38 7.56 2j1qA1 PHE 243 HZ 0.08 -0.11 -0.09 -0.04 7.32 7.15 2j1qA1 GLY 244 H 0.01 0.78 -0.01 -0.55 8.43 8.66 2j1qA1 GLY 244 HA2 -0.18 -0.04 0.42 -0.51 4.01 3.71 2j1qA1 GLY 244 HA3 -0.04 0.07 0.27 -0.51 4.01 3.80 2j1qA1 ARG 245 H -0.02 0.50 -0.28 -0.55 8.46 8.11 2j1qA1 ARG 245 HA -0.07 -0.03 0.43 -0.75 4.34 3.91 2j1qA1 ARG 245 HB2 -0.00 0.04 0.13 -0.04 1.90 2.02 2j1qA1 ARG 245 HB3 0.02 0.19 0.17 -0.04 1.80 2.14 2j1qA1 ARG 245 HG2 -0.08 -0.04 -0.16 -0.04 1.67 1.35 2j1qA1 ARG 245 HG3 -0.06 -0.09 -0.01 -0.04 1.67 1.47 2j1qA1 ARG 245 HD2 0.11 0.12 0.09 -0.04 3.22 3.51 2j1qA1 ARG 245 HD3 0.10 -0.08 -0.14 -0.04 3.22 3.06 2j1qA1 LEU 246 H -0.00 0.45 -0.12 -0.55 8.37 8.15 2j1qA1 LEU 246 HA 0.08 0.02 0.40 -0.75 4.35 4.09 2j1qA1 LEU 246 HB2 0.12 0.07 0.15 -0.04 1.64 1.94 2j1qA1 LEU 246 HB3 0.09 0.09 0.15 -0.04 1.64 1.92 2j1qA1 LEU 246 HG 0.06 -0.06 -0.24 -0.04 1.64 1.36 2j1qA1 LEU 246 HD13 0.12 -0.01 -0.15 -0.04 0.93 0.85 2j1qA1 LEU 246 HD23 0.16 0.01 -0.20 -0.04 0.89 0.82 2j1qA1 VAL 247 H -0.27 0.61 -0.10 -0.55 8.24 7.93 2j1qA1 VAL 247 HA -0.12 -0.01 0.35 -0.75 4.13 3.59 2j1qA1 VAL 247 HB -0.27 0.11 0.13 -0.04 2.12 2.05 2j1qA1 VAL 247 HG13 -0.11 -0.02 -0.12 -0.04 0.97 0.68 2j1qA1 VAL 247 HG23 -0.77 0.04 0.01 -0.04 0.95 0.18 2j1qA1 THR 248 H -0.12 0.58 -0.15 -0.55 8.28 8.05 2j1qA1 THR 248 HA -0.07 -0.02 0.45 -0.75 4.39 4.00 2j1qA1 THR 248 HB -0.11 0.11 0.19 -0.04 4.32 4.47 2j1qA1 THR 248 HG23 -0.08 -0.02 -0.06 -0.04 1.22 1.02 2j1qA1 ALA 249 H -0.15 0.70 -0.10 -0.55 8.40 8.31 2j1qA1 ALA 249 HA -0.21 -0.03 0.21 -0.75 4.34 3.56 2j1qA1 ALA 249 HB3 -0.52 0.02 0.06 -0.04 1.41 0.92 2j1qA1 VAL 250 H -0.00 0.69 -0.11 -0.55 8.24 8.26 2j1qA1 VAL 250 HA 0.11 0.00 0.42 -0.75 4.13 3.91 2j1qA1 VAL 250 HB 0.02 0.07 0.07 -0.04 2.12 2.24 2j1qA1 VAL 250 HG13 0.04 -0.02 -0.11 -0.04 0.97 0.84 2j1qA1 VAL 250 HG23 0.01 0.03 -0.04 -0.04 0.95 0.91 2j1qA1 GLY 251 H 0.01 0.54 -0.18 -0.55 8.43 8.25 2j1qA1 GLY 251 HA2 0.04 -0.03 0.39 -0.51 4.01 3.90 2j1qA1 GLY 251 HA3 0.00 0.06 0.28 -0.51 4.01 3.84 2j1qA1 VAL 252 H -0.03 0.49 -0.13 -0.55 8.24 8.03 2j1qA1 VAL 252 HA -0.03 0.00 0.49 -0.75 4.13 3.84 2j1qA1 VAL 252 HB -0.06 0.11 0.10 -0.04 2.12 2.23 2j1qA1 VAL 252 HG13 -0.05 -0.01 -0.13 -0.04 0.97 0.74 2j1qA1 VAL 252 HG23 -0.06 0.02 -0.01 -0.04 0.95 0.87 2j1qA1 ILE 253 H 0.04 0.49 -0.14 -0.55 8.25 8.09 2j1qA1 ILE 253 HA 0.01 -0.00 0.29 -0.75 4.18 3.72 2j1qA1 ILE 253 HB 0.26 0.12 0.12 -0.04 1.89 2.35 2j1qA1 ILE 253 HG12 0.05 -0.04 -0.06 -0.04 1.49 1.39 2j1qA1 ILE 253 HG13 0.08 0.27 0.06 -0.04 1.21 1.59 2j1qA1 ILE 253 HG23 0.17 -0.02 -0.10 -0.04 0.93 0.94 2j1qA1 ILE 253 HD13 0.16 -0.03 -0.10 -0.04 0.88 0.87 2j1qA1 GLU 254 H 0.03 0.43 -0.28 -0.55 8.60 8.23 2j1qA1 GLU 254 HA -0.48 0.33 0.28 -0.75 4.29 3.67 2j1qA1 GLU 254 HB2 -0.02 0.09 0.09 -0.04 2.09 2.21 2j1qA1 GLU 254 HB3 -0.07 0.04 0.03 -0.04 1.99 1.96 2j1qA1 GLU 254 HG2 -0.29 -0.02 0.04 -0.04 2.34 2.02 2j1qA1 GLU 254 HG3 -1.09 -0.03 0.09 -0.04 2.34 1.26 2j1qA1 GLU 255 H -0.05 0.42 -0.41 -0.55 8.60 8.01 2j1qA1 GLU 255 HA -0.05 -0.05 0.39 -0.75 4.29 3.83 2j1qA1 GLU 255 HB2 -0.04 0.15 0.11 -0.04 2.09 2.27 2j1qA1 GLU 255 HB3 -0.04 -0.10 0.01 -0.04 1.99 1.82 2j1qA1 GLU 255 HG2 -0.03 -0.11 0.04 -0.04 2.34 2.20 2j1qA1 GLU 255 HG3 -0.03 0.29 0.19 -0.04 2.34 2.74 2j1qA1 LYS 256 H -0.07 0.29 -0.22 -0.55 8.42 7.87 2j1qA1 LYS 256 HA -0.05 0.17 0.97 -0.75 4.32 4.66 2j1qA1 LYS 256 HB2 -0.04 0.06 0.01 -0.04 1.87 1.86 2j1qA1 LYS 256 HB3 -0.03 -0.06 0.04 -0.04 1.79 1.69 2j1qA1 LYS 256 HG2 -0.04 -0.05 -0.34 -0.04 1.46 0.99 2j1qA1 LYS 256 HG3 -0.04 -0.01 -0.07 -0.04 1.46 1.31 2j1qA1 LYS 256 HD2 -0.03 -0.05 0.00 -0.04 1.69 1.58 2j1qA1 LYS 256 HD3 -0.03 0.08 -0.01 -0.04 1.68 1.68 2j1qA1 LYS 256 HE2 -0.02 -0.05 -0.02 -0.04 2.99 2.86 2j1qA1 LYS 256 HE3 -0.03 0.01 -0.07 -0.04 2.99 2.87 2j1qA1 VAL 257 H -0.12 0.48 0.09 -0.55 8.24 8.13 2j1qA1 VAL 257 HA -0.04 0.12 0.94 -0.75 4.13 4.39 2j1qA1 VAL 257 HB -0.03 0.11 0.06 -0.04 2.12 2.21 2j1qA1 VAL 257 HG13 0.07 -0.02 -0.17 -0.04 0.97 0.80 2j1qA1 VAL 257 HG23 -0.02 -0.02 -0.19 -0.04 0.95 0.68 2j1qA1 LYS 258 H -0.05 0.14 0.11 -0.55 8.42 8.06 2j1qA1 LYS 258 HA -0.36 0.17 0.62 -0.75 4.32 4.00 2j1qA1 LYS 258 HB2 0.00 -0.06 0.09 -0.04 1.87 1.86 2j1qA1 LYS 258 HB3 -0.02 -0.00 0.10 -0.04 1.79 1.82 2j1qA1 LYS 258 HG2 -0.05 0.04 -0.04 -0.04 1.46 1.37 2j1qA1 LYS 258 HG3 -0.03 -0.04 -0.00 -0.04 1.46 1.34 2j1qA1 LYS 258 HD2 -0.09 -0.08 -0.03 -0.04 1.69 1.45 2j1qA1 LYS 258 HD3 -0.19 0.11 -0.35 -0.04 1.68 1.21 2j1qA1 LYS 258 HE2 -0.07 0.04 -0.28 -0.04 2.99 2.63 2j1qA1 LYS 258 HE3 -0.04 -0.11 -0.06 -0.04 2.99 2.73 2j1qA1 PHE 259 H -0.04 0.16 0.20 -0.55 8.34 8.11 2j1qA1 PHE 259 HA 0.15 0.22 0.94 -0.75 4.62 5.17 2j1qA1 PHE 259 HB2 0.30 -0.04 -0.04 -0.04 3.15 3.33 2j1qA1 PHE 259 HB3 0.18 0.01 0.10 -0.04 3.06 3.30 2j1qA1 PHE 259 HD2 0.06 -0.02 -0.18 -0.04 7.28 7.10 2j1qA1 PHE 259 HE2 -0.02 -0.01 -0.14 -0.04 7.38 7.17 2j1qA1 PHE 259 HZ -0.02 0.02 -0.07 -0.04 7.32 7.21 2j1qA1 SER 260 H 0.38 0.60 0.24 -0.55 8.46 9.13 2j1qA1 SER 260 HA 0.23 0.07 0.59 -0.75 4.49 4.63 2j1qA1 SER 260 HB2 0.33 -0.00 -0.24 -0.04 3.95 4.00 2j1qA1 SER 260 HB3 0.34 0.03 0.10 -0.04 3.93 4.35 2j1qA1 ARG 261 H 0.12 0.26 0.21 -0.55 8.46 8.50 2j1qA1 ARG 261 HA -0.05 0.19 0.82 -0.75 4.34 4.55 2j1qA1 ARG 261 HB2 -0.14 0.01 -0.21 -0.04 1.90 1.52 2j1qA1 ARG 261 HB3 -0.09 -0.02 -0.02 -0.04 1.80 1.63 2j1qA1 ARG 261 HG2 -0.30 0.11 -0.24 -0.04 1.67 1.20 2j1qA1 ARG 261 HG3 -0.83 -0.05 -0.39 -0.04 1.67 0.36 2j1qA1 ARG 261 HD2 -0.94 0.00 -0.06 -0.04 3.22 2.18 2j1qA1 ARG 261 HD3 -0.28 -0.02 -0.08 -0.04 3.22 2.80 2j1qA1 ASP 262 H -0.09 0.97 0.18 -0.55 8.40 8.92 2j1qA1 ASP 262 HA -0.01 0.15 0.93 -0.75 4.63 4.95 2j1qA1 ASP 262 HB2 -0.00 0.04 0.00 -0.04 2.71 2.71 2j1qA1 ASP 262 HB3 -0.07 -0.00 0.06 -0.04 2.70 2.65 2j1qA1 ASP 263 H -0.01 0.16 0.13 -0.55 8.40 8.13 2j1qA1 ASP 263 HA -0.04 0.13 0.39 -0.75 4.63 4.35 2j1qA1 ASP 263 HB2 -0.00 -0.06 0.13 -0.04 2.71 2.73 2j1qA1 ASP 263 HB3 -0.00 0.09 -0.02 -0.04 2.70 2.72 2j1qA1 ARG 264 H 0.00 -0.02 -0.09 -0.55 8.46 7.79 2j1qA1 ARG 264 HA 0.05 0.27 0.99 -0.75 4.34 4.91 2j1qA1 ARG 264 HB2 0.04 0.04 0.07 -0.04 1.90 2.01 2j1qA1 ARG 264 HB3 0.04 -0.09 0.10 -0.04 1.80 1.81 2j1qA1 ARG 264 HG2 0.17 -0.04 -0.24 -0.04 1.67 1.51 2j1qA1 ARG 264 HG3 0.16 0.06 0.17 -0.04 1.67 2.02 2j1qA1 ARG 264 HD2 0.02 -0.03 0.02 -0.04 3.22 3.20 2j1qA1 ARG 264 HD3 0.06 -0.09 -0.01 -0.04 3.22 3.14 2j1qA1 LEU 265 H -0.04 -0.03 -0.14 -0.55 8.37 7.61 2j1qA1 LEU 265 HA -0.12 0.22 0.57 -0.75 4.35 4.27 2j1qA1 LEU 265 HB2 -0.18 -0.03 -0.04 -0.04 1.64 1.35 2j1qA1 LEU 265 HB3 -0.26 0.00 0.05 -0.04 1.64 1.39 2j1qA1 LEU 265 HG -0.01 -0.10 -0.10 -0.04 1.64 1.39 2j1qA1 LEU 265 HD13 -0.18 0.00 -0.05 -0.04 0.93 0.66 2j1qA1 LEU 265 HD23 0.02 0.04 -0.12 -0.04 0.89 0.79 2j1qA1 GLY 266 H -0.10 0.28 -0.32 -0.55 8.43 7.74 2j1qA1 GLY 266 HA2 -0.25 0.10 0.32 -0.51 4.01 3.68 2j1qA1 GLY 266 HA3 -0.16 0.10 0.62 -0.51 4.01 4.06 2j1qA1 PHE 267 H -0.06 0.56 0.32 -0.55 8.34 8.61 2j1qA1 PHE 267 HA 0.02 0.07 0.61 -0.75 4.62 4.57 2j1qA1 PHE 267 HB2 -0.04 0.09 0.08 -0.04 3.15 3.24 2j1qA1 PHE 267 HB3 -0.04 0.00 0.04 -0.04 3.06 3.02 2j1qA1 PHE 267 HD2 0.04 0.16 0.06 -0.04 7.28 7.49 2j1qA1 PHE 267 HE2 0.15 -0.05 -0.03 -0.04 7.38 7.41 2j1qA1 PHE 267 HZ 0.13 -0.04 -0.01 -0.04 7.32 7.35 2j1qA1 LEU 268 H 0.18 0.40 0.26 -0.55 8.37 8.67 2j1qA1 LEU 268 HA -0.03 0.08 0.51 -0.75 4.35 4.16 2j1qA1 LEU 268 HB2 0.37 -0.06 0.05 -0.04 1.64 1.96 2j1qA1 LEU 268 HB3 0.50 -0.00 -0.03 -0.04 1.64 2.06 2j1qA1 LEU 268 HG 0.07 0.03 -0.11 -0.04 1.64 1.59 2j1qA1 LEU 268 HD13 0.23 -0.02 -0.06 -0.04 0.93 1.04 2j1qA1 LEU 268 HD23 -0.31 0.01 -0.15 -0.04 0.89 0.40 2j1qA1 THR 269 H 0.17 0.23 0.07 -0.55 8.28 8.20 2j1qA1 THR 269 HA -0.14 0.13 0.81 -0.75 4.39 4.44 2j1qA1 THR 269 HB 0.05 -0.17 -0.05 -0.04 4.32 4.11 2j1qA1 THR 269 HG23 -0.00 0.07 -0.36 -0.04 1.22 0.89 2j1qA1 PHE 270 H 0.06 0.11 0.07 -0.55 8.34 8.03 2j1qA1 PHE 270 HA 0.27 0.16 0.41 -0.75 4.62 4.70 2j1qA1 PHE 270 HB2 -0.11 -0.02 0.16 -0.04 3.15 3.13 2j1qA1 PHE 270 HB3 0.02 -0.08 0.04 -0.04 3.06 3.00 2j1qA1 PHE 270 HD2 0.15 0.10 0.04 -0.04 7.28 7.52 2j1qA1 PHE 270 HE2 -0.20 0.01 -0.07 -0.04 7.38 7.07 2j1qA1 PHE 270 HZ -0.42 0.04 -0.06 -0.04 7.32 6.83 2j1qA1 CYS 271 H 0.15 0.07 -0.07 -0.55 8.50 8.10 2j1qA1 CYS 271 HA -0.12 0.28 0.91 -0.75 4.58 4.89 2j1qA1 CYS 271 HB2 0.14 0.03 0.03 -0.04 2.97 3.13 2j1qA1 CYS 271 HB3 0.04 -0.01 0.07 -0.04 2.97 3.03 2j1qA1 PRO 272 HA 0.17 0.09 0.41 -0.51 4.44 4.60 2j1qA1 PRO 272 HB2 0.05 0.08 -0.11 -0.04 2.28 2.25 2j1qA1 PRO 272 HB3 0.25 0.04 0.03 -0.04 2.02 2.30 2j1qA1 PRO 272 HG2 -0.09 0.04 -0.06 -0.04 2.03 1.88 2j1qA1 PRO 272 HG3 0.03 0.03 -0.11 -0.04 2.03 1.94 2j1qA1 PRO 272 HD2 -0.26 0.14 0.22 -0.04 3.68 3.74 2j1qA1 PRO 272 HD3 -0.09 0.18 0.14 -0.04 3.65 3.84 2j1qA1 THR 273 H -0.18 0.02 -0.45 -0.55 8.28 7.12 2j1qA1 THR 273 HA -0.42 0.15 0.42 -0.75 4.39 3.79 2j1qA1 THR 273 HB -0.39 0.10 0.04 -0.04 4.32 4.03 2j1qA1 THR 273 HG23 -1.00 -0.01 -0.02 -0.04 1.22 0.15 2j1qA1 ASN 274 H 0.03 0.33 -0.46 -0.55 8.53 7.89 2j1qA1 ASN 274 HA 0.07 0.25 0.72 -0.75 4.76 5.05 2j1qA1 ASN 274 HB2 0.04 -0.00 0.01 -0.04 2.88 2.89 2j1qA1 ASN 274 HB3 0.02 -0.00 0.11 -0.04 2.79 2.87 2j1qA1 ASN 274 HD21 0.04 0.02 -0.08 -0.04 7.03 6.96 2j1qA1 ASN 274 HD22 0.06 -0.15 -0.03 -0.04 7.74 7.58 2j1qA1 LEU 275 H 0.05 0.25 -0.35 -0.55 8.37 7.78 2j1qA1 LEU 275 HA -0.05 0.18 0.27 -0.75 4.35 3.99 2j1qA1 LEU 275 HB2 -0.28 0.04 0.03 -0.04 1.64 1.39 2j1qA1 LEU 275 HB3 -0.26 0.11 0.11 -0.04 1.64 1.56 2j1qA1 LEU 275 HG -0.02 -0.09 0.02 -0.04 1.64 1.51 2j1qA1 LEU 275 HD13 -0.15 0.01 0.03 -0.04 0.93 0.78 2j1qA1 LEU 275 HD23 -0.38 0.03 0.01 -0.04 0.89 0.51 2j1qA1 GLY 276 H -0.10 0.39 0.19 -0.55 8.43 8.36 2j1qA1 GLY 276 HA2 -0.14 0.01 0.28 -0.51 4.01 3.66 2j1qA1 GLY 276 HA3 -0.18 0.01 0.38 -0.51 4.01 3.72 2j1qA1 THR 277 H -0.02 0.87 0.49 -0.55 8.28 9.07 2j1qA1 THR 277 HA 0.17 0.04 0.95 -0.75 4.39 4.80 2j1qA1 THR 277 HB 0.07 -0.11 0.17 -0.04 4.32 4.40 2j1qA1 THR 277 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 2j1qA1 THR 278 H 0.02 0.42 -0.14 -0.55 8.28 8.03 2j1qA1 THR 278 HA 0.01 0.26 0.23 -0.75 4.39 4.14 2j1qA1 THR 278 HB -0.03 -0.12 0.19 -0.04 4.32 4.32 2j1qA1 THR 278 HG23 0.05 0.08 -0.33 -0.04 1.22 0.99 2j1qA1 ILE 279 H 0.01 -0.03 -0.34 -0.55 8.25 7.33 2j1qA1 ILE 279 HA -0.02 0.33 0.37 -0.75 4.18 4.10 2j1qA1 ILE 279 HB -0.02 -0.06 0.10 -0.04 1.89 1.86 2j1qA1 ILE 279 HG12 0.01 0.04 -0.05 -0.04 1.49 1.45 2j1qA1 ILE 279 HG13 0.03 0.16 -0.04 -0.04 1.21 1.32 2j1qA1 ILE 279 HG23 -0.12 -0.02 -0.20 -0.04 0.93 0.55 2j1qA1 ILE 279 HD13 0.03 -0.04 0.06 -0.04 0.88 0.89 2j1qA1 ARG 280 H -0.04 0.59 0.31 -0.55 8.46 8.77 2j1qA1 ARG 280 HA -0.03 0.22 0.75 -0.75 4.34 4.53 2j1qA1 ARG 280 HB2 -0.01 0.06 0.00 -0.04 1.90 1.92 2j1qA1 ARG 280 HB3 -0.03 -0.08 0.18 -0.04 1.80 1.82 2j1qA1 ARG 280 HG2 -0.02 -0.04 -0.34 -0.04 1.67 1.23 2j1qA1 ARG 280 HG3 -0.01 0.11 -0.02 -0.04 1.67 1.71 2j1qA1 ARG 280 HD2 0.00 0.01 -0.08 -0.04 3.22 3.11 2j1qA1 ARG 280 HD3 -0.02 -0.04 -0.07 -0.04 3.22 3.05 2j1qA1 ALA 281 H -0.06 0.20 0.11 -0.55 8.40 8.11 2j1qA1 ALA 281 HA -0.07 0.24 1.10 -0.75 4.34 4.85 2j1qA1 ALA 281 HB3 -0.15 -0.02 0.15 -0.04 1.41 1.35 2j1qA1 SER 282 H -0.03 0.81 0.48 -0.55 8.46 9.18 2j1qA1 SER 282 HA -0.02 0.33 1.13 -0.75 4.49 5.18 2j1qA1 SER 282 HB2 -0.00 0.03 -0.05 -0.04 3.95 3.89 2j1qA1 SER 282 HB3 -0.01 -0.02 -0.28 -0.04 3.93 3.57 2j1qA1 VAL 283 H 0.00 0.53 0.41 -0.55 8.24 8.63 2j1qA1 VAL 283 HA 0.06 0.27 1.00 -0.75 4.13 4.70 2j1qA1 VAL 283 HB 0.05 0.04 0.05 -0.04 2.12 2.22 2j1qA1 VAL 283 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 2j1qA1 VAL 283 HG23 0.02 0.00 -0.02 -0.04 0.95 0.90 2j1qA1 HIS 284 H 0.18 0.56 0.30 -0.55 8.41 8.90 2j1qA1 HIS 284 HA 0.02 0.30 0.96 -0.75 4.63 5.16 2j1qA1 HIS 284 HB2 -0.00 -0.05 0.21 -0.04 3.26 3.37 2j1qA1 HIS 284 HB3 -0.00 -0.01 0.04 -0.04 3.20 3.18 2j1qA1 HIS 284 HD2 -0.03 0.01 -0.10 -0.04 6.97 6.80 2j1qA1 HIS 284 HE1 -0.02 0.00 -0.10 -0.04 7.75 7.59 2j1qA1 ILE 285 H 0.04 0.85 0.27 -0.55 8.25 8.87 2j1qA1 ILE 285 HA 0.10 0.17 1.05 -0.75 4.18 4.74 2j1qA1 ILE 285 HB 0.07 -0.08 -0.28 -0.04 1.89 1.55 2j1qA1 ILE 285 HG12 0.12 0.13 -0.33 -0.04 1.49 1.37 2j1qA1 ILE 285 HG13 0.13 -0.07 -0.33 -0.04 1.21 0.90 2j1qA1 ILE 285 HG23 0.10 0.02 -0.10 -0.04 0.93 0.90 2j1qA1 ILE 285 HD13 0.01 -0.02 -0.13 -0.04 0.88 0.70 2j1qA1 LYS 286 H 0.11 0.72 0.33 -0.55 8.42 9.02 2j1qA1 LYS 286 HA 0.03 0.24 1.00 -0.75 4.32 4.83 2j1qA1 LYS 286 HB2 0.07 0.02 0.32 -0.04 1.87 2.25 2j1qA1 LYS 286 HB3 0.04 0.05 0.08 -0.04 1.79 1.92 2j1qA1 LYS 286 HG2 0.01 -0.04 -0.04 -0.04 1.46 1.35 2j1qA1 LYS 286 HG3 0.03 0.02 0.06 -0.04 1.46 1.53 2j1qA1 LYS 286 HD2 -0.01 0.04 0.02 -0.04 1.69 1.70 2j1qA1 LYS 286 HD3 -0.01 -0.03 -0.03 -0.04 1.68 1.57 2j1qA1 LYS 286 HE2 -0.02 -0.04 -0.04 -0.04 2.99 2.86 2j1qA1 LYS 286 HE3 -0.00 -0.06 -0.06 -0.04 2.99 2.83 2j1qA1 LEU 287 H 0.17 0.38 0.09 -0.55 8.37 8.47 2j1qA1 LEU 287 HA 0.18 0.19 0.89 -0.75 4.35 4.85 2j1qA1 LEU 287 HB2 0.26 -0.03 0.13 -0.04 1.64 1.96 2j1qA1 LEU 287 HB3 0.08 0.02 0.07 -0.04 1.64 1.77 2j1qA1 LEU 287 HG 0.14 -0.10 -0.56 -0.04 1.64 1.08 2j1qA1 LEU 287 HD13 0.01 -0.02 -0.10 -0.04 0.93 0.78 2j1qA1 LEU 287 HD23 -0.06 0.03 -0.11 -0.04 0.89 0.71 2j1qA1 PRO 288 HA 0.08 0.19 0.68 -0.51 4.44 4.89 2j1qA1 PRO 288 HB2 0.04 -0.02 0.08 -0.04 2.28 2.35 2j1qA1 PRO 288 HB3 0.04 0.10 0.06 -0.04 2.02 2.18 2j1qA1 PRO 288 HG2 0.07 0.02 0.05 -0.04 2.03 2.13 2j1qA1 PRO 288 HG3 0.04 0.02 0.02 -0.04 2.03 2.07 2j1qA1 PRO 288 HD2 0.18 0.14 0.03 -0.04 3.68 3.99 2j1qA1 PRO 288 HD3 0.10 0.08 -0.31 -0.04 3.65 3.49 2j1qA1 ARG 294 HA 0.00 0.05 0.19 -0.75 4.34 3.83 2j1qA1 LYS 295 H -0.01 0.14 0.04 -0.55 8.42 8.04 2j1qA1 LYS 295 HA -0.02 0.27 0.83 -0.75 4.32 4.65 2j1qA1 LYS 296 H -0.02 0.48 -0.60 -0.55 8.42 7.73 2j1qA1 LYS 296 HA -0.02 0.01 0.56 -0.75 4.32 4.12 2j1qA1 LEU 297 H -0.05 -0.01 -1.25 -0.55 8.37 6.51 2j1qA1 LEU 297 HA -0.08 0.18 0.62 -0.75 4.35 4.31 2j1qA1 LEU 297 HB2 -0.11 0.04 0.07 -0.04 1.64 1.59 2j1qA1 LEU 297 HB3 -0.16 -0.01 0.02 -0.04 1.64 1.45 2j1qA1 LEU 297 HG -0.21 0.11 0.02 -0.04 1.64 1.53 2j1qA1 LEU 297 HD13 -0.78 0.01 -0.04 -0.04 0.93 0.08 2j1qA1 LEU 297 HD23 -0.19 -0.01 -0.02 -0.04 0.89 0.62 2j1qA1 GLU 298 H -0.06 0.34 0.09 -0.55 8.60 8.42 2j1qA1 GLU 298 HA -0.06 0.08 0.50 -0.75 4.29 4.06 2j1qA1 GLU 299 H -0.03 0.04 -0.46 -0.55 8.60 7.61 2j1qA1 GLU 299 HA -0.02 0.12 0.56 -0.75 4.29 4.20 2j1qA1 VAL 300 H -0.00 0.34 -0.18 -0.55 8.24 7.85 2j1qA1 VAL 300 HA 0.10 0.04 0.37 -0.75 4.13 3.88 2j1qA1 VAL 300 HB 0.01 0.07 0.12 -0.04 2.12 2.28 2j1qA1 VAL 300 HG13 0.11 0.00 -0.18 -0.04 0.97 0.85 2j1qA1 VAL 300 HG23 0.02 0.05 0.08 -0.04 0.95 1.07 2j1qA1 ALA 301 H -0.01 0.58 -0.17 -0.55 8.40 8.25 2j1qA1 ALA 301 HA 0.04 -0.00 0.20 -0.75 4.34 3.82 2j1qA1 ALA 301 HB3 -0.04 0.03 0.00 -0.04 1.41 1.36 2j1qA1 ALA 302 H -0.02 0.35 -0.28 -0.55 8.40 7.90 2j1qA1 ALA 302 HA -0.03 0.02 0.48 -0.75 4.34 4.06 2j1qA1 ALA 302 HB3 -0.04 0.02 0.13 -0.04 1.41 1.48 2j1qA1 LYS 303 H -0.04 0.44 -0.24 -0.55 8.42 8.02 2j1qA1 LYS 303 HA -0.17 0.00 0.45 -0.75 4.32 3.84 2j1qA1 LYS 303 HB2 -0.14 -0.02 0.11 -0.04 1.87 1.77 2j1qA1 LYS 303 HB3 -0.21 0.16 0.16 -0.04 1.79 1.86 2j1qA1 LYS 303 HG2 -1.01 -0.00 -0.13 -0.04 1.46 0.27 2j1qA1 LYS 303 HG3 -0.32 -0.05 0.07 -0.04 1.46 1.12 2j1qA1 LYS 303 HD2 -0.13 -0.03 -0.01 -0.04 1.69 1.48 2j1qA1 LYS 303 HD3 -0.13 0.02 -0.02 -0.04 1.68 1.51 2j1qA1 LYS 303 HE2 -0.29 0.00 -0.04 -0.04 2.99 2.62 2j1qA1 LYS 303 HE3 -0.18 -0.02 -0.01 -0.04 2.99 2.74 2j1qA1 TYR 304 H 0.06 0.40 -0.33 -0.55 8.29 7.86 2j1qA1 TYR 304 HA -0.02 0.14 0.71 -0.75 4.56 4.63 2j1qA1 TYR 304 HB2 -0.03 0.04 0.06 -0.04 3.06 3.09 2j1qA1 TYR 304 HB3 -0.03 -0.06 0.15 -0.04 2.98 3.00 2j1qA1 TYR 304 HD2 -0.03 0.13 -0.05 -0.04 7.15 7.16 2j1qA1 TYR 304 HE2 -0.02 -0.03 -0.05 -0.04 6.85 6.70 2j1qA1 ASN 305 H -0.02 0.37 -0.47 -0.55 8.53 7.86 2j1qA1 ASN 305 HA -0.02 0.07 0.33 -0.75 4.76 4.40 2j1qA1 ASN 305 HB2 0.01 0.06 0.06 -0.04 2.88 2.97 2j1qA1 ASN 305 HB3 -0.01 -0.13 0.24 -0.04 2.79 2.84 2j1qA1 ASN 305 HD21 -0.02 0.00 -0.03 -0.04 7.03 6.94 2j1qA1 ASN 305 HD22 0.00 -0.03 -0.12 -0.04 7.74 7.55 2j1qA1 LEU 306 H 0.02 0.76 -0.04 -0.55 8.37 8.56 2j1qA1 LEU 306 HA -0.01 0.20 1.11 -0.75 4.35 4.90 2j1qA1 LEU 306 HB2 0.01 -0.09 -0.03 -0.04 1.64 1.48 2j1qA1 LEU 306 HB3 -0.01 -0.01 -0.10 -0.04 1.64 1.47 2j1qA1 LEU 306 HG 0.06 0.11 -0.23 -0.04 1.64 1.54 2j1qA1 LEU 306 HD13 -0.02 -0.06 -0.16 -0.04 0.93 0.64 2j1qA1 LEU 306 HD23 -0.00 0.02 -0.27 -0.04 0.89 0.60 2j1qA1 GLN 307 H -0.02 0.84 0.27 -0.55 8.47 9.01 2j1qA1 GLN 307 HA -0.03 0.09 0.73 -0.75 4.36 4.40 2j1qA1 GLN 307 HB2 -0.02 -0.03 0.07 -0.04 2.15 2.13 2j1qA1 GLN 307 HB3 -0.02 -0.01 -0.13 -0.04 2.02 1.83 2j1qA1 GLN 307 HG2 -0.02 -0.00 -0.04 -0.04 2.40 2.29 2j1qA1 GLN 307 HG3 -0.02 -0.00 -0.15 -0.04 2.39 2.17 2j1qA1 GLN 307 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.88 2j1qA1 GLN 307 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.59 2j1qA1 VAL 308 H -0.04 0.19 0.11 -0.55 8.24 7.95 2j1qA1 VAL 308 HA -0.04 0.21 0.94 -0.75 4.13 4.49 2j1qA1 VAL 308 HB -0.10 -0.04 0.14 -0.04 2.12 2.08 2j1qA1 VAL 308 HG13 -0.24 0.01 -0.09 -0.04 0.97 0.60 2j1qA1 VAL 308 HG23 -0.11 0.00 -0.17 -0.04 0.95 0.63 2j1qA1 ARG 309 H 0.00 0.77 0.21 -0.55 8.46 8.89 2j1qA1 ARG 309 HA 0.03 0.18 0.54 -0.75 4.34 4.33 2j1qA1 GLY 321 HA2 -0.23 -0.10 0.38 -0.51 4.01 3.55 2j1qA1 GLY 321 HA3 -0.19 0.02 0.21 -0.51 4.01 3.54 2j1qA1 VAL 322 H -0.40 0.16 0.21 -0.55 8.24 7.66 2j1qA1 VAL 322 HA -0.19 0.25 0.79 -0.75 4.13 4.22 2j1qA1 VAL 322 HB -0.12 -0.05 0.04 -0.04 2.12 1.95 2j1qA1 VAL 322 HG13 0.00 -0.02 -0.27 -0.04 0.97 0.64 2j1qA1 VAL 322 HG23 -0.06 0.00 -0.17 -0.04 0.95 0.68 2j1qA1 TYR 323 H -0.02 0.84 0.28 -0.55 8.29 8.84 2j1qA1 TYR 323 HA -0.07 0.26 1.01 -0.75 4.56 5.01 2j1qA1 TYR 323 HB2 -0.04 -0.05 -0.01 -0.04 3.06 2.92 2j1qA1 TYR 323 HB3 -0.05 0.05 0.02 -0.04 2.98 2.95 2j1qA1 TYR 323 HD2 -0.02 0.08 -0.03 -0.04 7.15 7.15 2j1qA1 TYR 323 HE2 -0.00 0.10 -0.08 -0.04 6.85 6.83 2j1qA1 ASP 324 H -0.01 0.36 0.22 -0.55 8.40 8.43 2j1qA1 ASP 324 HA -0.25 0.35 1.06 -0.75 4.63 5.04 2j1qA1 ASP 324 HB2 -0.41 0.02 0.08 -0.04 2.71 2.35 2j1qA1 ASP 324 HB3 -0.11 -0.17 0.20 -0.04 2.70 2.58 2j1qA1 ILE 325 H -0.04 0.56 0.29 -0.55 8.25 8.51 2j1qA1 ILE 325 HA -0.02 0.46 1.19 -0.75 4.18 5.05 2j1qA1 ILE 325 HB -0.01 -0.08 0.07 -0.04 1.89 1.83 2j1qA1 ILE 325 HG12 -0.03 0.04 -0.14 -0.04 1.49 1.31 2j1qA1 ILE 325 HG13 0.04 -0.10 -0.41 -0.04 1.21 0.70 2j1qA1 ILE 325 HG23 -0.03 0.01 -0.20 -0.04 0.93 0.68 2j1qA1 ILE 325 HD13 -0.05 -0.00 -0.11 -0.04 0.88 0.68 2j1qA1 SER 326 H -0.02 0.55 0.36 -0.55 8.46 8.80 2j1qA1 SER 326 HA -0.03 0.30 1.14 -0.75 4.49 5.15 2j1qA1 SER 326 HB2 -0.02 0.02 0.04 -0.04 3.95 3.95 2j1qA1 SER 326 HB3 -0.02 -0.09 -0.27 -0.04 3.93 3.52 2j1qA1 ASN 327 H -0.04 0.25 0.32 -0.55 8.53 8.52 2j1qA1 ASN 327 HA -0.02 0.17 0.73 -0.75 4.76 4.89 2j1qA1 ASN 327 HB2 -0.02 0.03 0.18 -0.04 2.88 3.02 2j1qA1 ASN 327 HB3 -0.04 -0.03 0.24 -0.04 2.79 2.92 2j1qA1 ASN 327 HD21 -0.03 0.26 0.02 -0.04 7.03 7.24 2j1qA1 ASN 327 HD22 -0.02 0.45 0.06 -0.04 7.74 8.19 2j1qA1 LYS 328 H -0.01 0.73 0.41 -0.55 8.42 8.99 2j1qA1 LYS 328 HA -0.02 0.06 0.70 -0.75 4.32 4.31 2j1qA1 LYS 328 HB2 -0.02 0.14 0.07 -0.04 1.87 2.02 2j1qA1 LYS 328 HB3 -0.04 -0.02 -0.03 -0.04 1.79 1.65 2j1qA1 LYS 328 HG2 -0.05 -0.03 -0.03 -0.04 1.46 1.31 2j1qA1 LYS 328 HG3 -0.03 -0.06 -0.21 -0.04 1.46 1.12 2j1qA1 LYS 328 HD2 -0.03 0.08 -0.41 -0.04 1.69 1.29 2j1qA1 LYS 328 HD3 -0.03 -0.02 -0.22 -0.04 1.68 1.36 2j1qA1 LYS 328 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.87 2j1qA1 LYS 328 HE3 -0.06 -0.04 -0.04 -0.04 2.99 2.81 2j1qA1 ARG 329 H -0.00 0.10 0.07 -0.55 8.46 8.07 2j1qA1 ARG 329 HA 0.03 0.10 0.44 -0.75 4.34 4.16 2j1qA1 ARG 329 HB2 0.01 -0.03 0.09 -0.04 1.90 1.92 2j1qA1 ARG 329 HB3 0.02 0.01 -0.08 -0.04 1.80 1.71 2j1qA1 ARG 329 HG2 0.01 0.10 -0.02 -0.04 1.67 1.72 2j1qA1 ARG 329 HG3 -0.00 -0.04 0.04 -0.04 1.67 1.62 2j1qA1 ARG 329 HD2 0.01 0.02 -0.01 -0.04 3.22 3.19 2j1qA1 ARG 329 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 2j1qA1 ARG 330 H 0.09 0.05 0.24 -0.55 8.46 8.29 2j1qA1 ARG 330 HA 0.01 0.17 0.91 -0.75 4.34 4.67 2j1qA1 ARG 330 HB2 0.08 0.06 -0.04 -0.04 1.90 1.97 2j1qA1 ARG 330 HB3 0.03 -0.20 0.08 -0.04 1.80 1.67 2j1qA1 ARG 330 HG2 0.05 0.00 -0.36 -0.04 1.67 1.32 2j1qA1 ARG 330 HG3 0.15 0.07 -0.05 -0.04 1.67 1.80 2j1qA1 ARG 330 HD2 0.11 0.05 -0.02 -0.04 3.22 3.31 2j1qA1 ARG 330 HD3 0.04 -0.11 -0.33 -0.04 3.22 2.78 2j1qA1 LEU 331 H -0.06 0.11 0.18 -0.55 8.37 8.05 2j1qA1 LEU 331 HA -0.23 0.05 0.97 -0.75 4.35 4.38 2j1qA1 LEU 331 HB2 -0.60 0.08 -0.28 -0.04 1.64 0.80 2j1qA1 LEU 331 HB3 -0.81 0.03 0.04 -0.04 1.64 0.86 2j1qA1 LEU 331 HG -1.75 0.05 -0.28 -0.04 1.64 -0.39 2j1qA1 LEU 331 HD13 -0.56 -0.02 -0.04 -0.04 0.93 0.26 2j1qA1 LEU 331 HD23 -0.98 0.01 -0.09 -0.04 0.89 -0.21 2j1qA1 GLY 332 H -0.16 0.12 0.11 -0.55 8.43 7.95 2j1qA1 GLY 332 HA2 0.22 0.09 0.22 -0.51 4.01 4.03 2j1qA1 GLY 332 HA3 0.22 0.19 0.67 -0.51 4.01 4.59 2j1qA1 LEU 333 H -0.00 0.20 -0.17 -0.55 8.37 7.85 2j1qA1 LEU 333 HA 0.06 0.12 0.55 -0.75 4.35 4.33 2j1qA1 LEU 333 HB2 0.05 -0.10 0.03 -0.04 1.64 1.57 2j1qA1 LEU 333 HB3 0.04 0.13 -0.23 -0.04 1.64 1.54 2j1qA1 LEU 333 HG 0.02 0.07 -0.33 -0.04 1.64 1.35 2j1qA1 LEU 333 HD13 0.01 0.02 -0.24 -0.04 0.93 0.67 2j1qA1 LEU 333 HD23 0.00 0.05 -0.51 -0.04 0.89 0.39 2j1qA1 SER 334 H 0.08 0.09 0.11 -0.55 8.46 8.20 2j1qA1 SER 334 HA 0.08 0.21 0.50 -0.75 4.49 4.53 2j1qA1 SER 334 HB2 0.15 0.08 0.27 -0.04 3.95 4.41 2j1qA1 SER 334 HB3 0.10 0.14 0.13 -0.04 3.93 4.26 2j1qA1 GLU 335 H 0.15 0.13 0.22 -0.55 8.60 8.56 2j1qA1 GLU 335 HA 0.09 0.12 0.58 -0.75 4.29 4.34 2j1qA1 GLU 335 HB2 0.27 -0.02 -0.01 -0.04 2.09 2.29 2j1qA1 GLU 335 HB3 0.38 0.03 0.01 -0.04 1.99 2.38 2j1qA1 GLU 335 HG2 0.23 0.04 0.06 -0.04 2.34 2.63 2j1qA1 GLU 335 HG3 0.17 0.10 0.18 -0.04 2.34 2.75 2j1qA1 TYR 336 H 0.33 0.57 0.09 -0.55 8.29 8.74 2j1qA1 TYR 336 HA 0.35 0.15 0.36 -0.75 4.56 4.67 2j1qA1 TYR 336 HB2 0.21 -0.09 -0.55 -0.04 3.06 2.58 2j1qA1 TYR 336 HB3 0.12 -0.06 -0.06 -0.04 2.98 2.94 2j1qA1 TYR 336 HD2 0.21 0.14 -0.19 -0.04 7.15 7.27 2j1qA1 TYR 336 HE2 -0.34 0.08 -0.10 -0.04 6.85 6.45 2j1qA1 GLU 337 H 0.19 0.05 -0.29 -0.55 8.60 8.00 2j1qA1 GLU 337 HA -0.09 0.05 0.34 -0.75 4.29 3.84 2j1qA1 GLU 337 HB2 0.08 0.01 0.09 -0.04 2.09 2.22 2j1qA1 GLU 337 HB3 0.04 0.09 -0.02 -0.04 1.99 2.07 2j1qA1 GLU 337 HG2 0.15 0.05 0.01 -0.04 2.34 2.51 2j1qA1 GLU 337 HG3 0.26 -0.09 0.02 -0.04 2.34 2.48 2j1qA1 ALA 338 H -0.00 0.55 -0.25 -0.55 8.40 8.15 2j1qA1 ALA 338 HA -0.04 0.08 0.45 -0.75 4.34 4.08 2j1qA1 ALA 338 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 2j1qA1 VAL 339 H -0.21 0.53 -0.06 -0.55 8.24 7.95 2j1qA1 VAL 339 HA -0.26 0.03 0.51 -0.75 4.13 3.65 2j1qA1 VAL 339 HB -0.64 0.08 0.12 -0.04 2.12 1.64 2j1qA1 VAL 339 HG13 -0.87 -0.03 -0.03 -0.04 0.97 -0.00 2j1qA1 VAL 339 HG23 -1.09 0.03 0.05 -0.04 0.95 -0.10 2j1qA1 LYS 340 H -0.18 0.63 -0.15 -0.55 8.42 8.16 2j1qA1 LYS 340 HA 0.07 -0.02 0.49 -0.75 4.32 4.09 2j1qA1 LYS 340 HB2 -0.94 0.01 0.04 -0.04 1.87 0.94 2j1qA1 LYS 340 HB3 -0.34 0.07 0.08 -0.04 1.79 1.56 2j1qA1 LYS 340 HG2 -0.16 -0.03 -0.05 -0.04 1.46 1.18 2j1qA1 LYS 340 HG3 -0.10 -0.00 -0.11 -0.04 1.46 1.21 2j1qA1 LYS 340 HD2 -0.11 -0.07 0.07 -0.04 1.69 1.54 2j1qA1 LYS 340 HD3 -0.47 -0.01 -0.05 -0.04 1.68 1.10 2j1qA1 LYS 340 HE2 -0.07 0.06 0.00 -0.04 2.99 2.95 2j1qA1 LYS 340 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 2j1qA1 GLU 341 H -0.07 0.58 -0.17 -0.55 8.60 8.38 2j1qA1 GLU 341 HA 0.01 -0.00 0.53 -0.75 4.29 4.06 2j1qA1 GLU 341 HB2 -0.03 0.13 0.25 -0.04 2.09 2.40 2j1qA1 GLU 341 HB3 0.00 0.07 0.07 -0.04 1.99 2.10 2j1qA1 GLU 341 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 2j1qA1 GLU 341 HG3 -0.01 0.12 0.05 -0.04 2.34 2.47 2j1qA1 MET 342 H -0.05 0.33 -0.22 -0.55 8.47 7.98 2j1qA1 MET 342 HA -0.03 0.07 0.39 -0.75 4.52 4.19 2j1qA1 MET 342 HB2 -0.07 0.03 0.21 -0.04 2.15 2.28 2j1qA1 MET 342 HB3 -0.08 0.08 0.16 -0.04 2.03 2.14 2j1qA1 MET 342 HG2 -0.04 -0.03 -0.03 -0.04 2.63 2.49 2j1qA1 MET 342 HG3 -0.05 0.23 -0.10 -0.04 2.56 2.59 2j1qA1 MET 342 HE3 -0.07 -0.01 -0.16 -0.04 2.10 1.82 2j1qA1 GLN 343 H -0.01 0.60 0.00 -0.55 8.47 8.51 2j1qA1 GLN 343 HA 0.00 -0.04 0.56 -0.75 4.36 4.13 2j1qA1 GLN 343 HB2 0.14 -0.04 0.14 -0.04 2.15 2.35 2j1qA1 GLN 343 HB3 0.06 0.12 0.18 -0.04 2.02 2.34 2j1qA1 GLN 343 HG2 0.02 0.06 -0.28 -0.04 2.40 2.15 2j1qA1 GLN 343 HG3 0.05 -0.08 0.03 -0.04 2.39 2.35 2j1qA1 GLN 343 HE21 0.02 0.38 0.19 -0.04 6.97 7.52 2j1qA1 GLN 343 HE22 0.00 0.01 -0.00 -0.04 7.69 7.65 2j1qA1 ASP 344 H -0.02 0.65 -0.11 -0.55 8.40 8.38 2j1qA1 ASP 344 HA -0.07 -0.02 0.46 -0.75 4.63 4.24 2j1qA1 ASP 344 HB2 0.02 0.15 0.18 -0.04 2.71 3.01 2j1qA1 ASP 344 HB3 0.00 -0.03 -0.01 -0.04 2.70 2.62 2j1qA1 GLY 345 H -0.05 0.65 -0.11 -0.55 8.43 8.38 2j1qA1 GLY 345 HA2 -0.34 -0.00 0.38 -0.51 4.01 3.54 2j1qA1 GLY 345 HA3 -0.05 0.14 0.29 -0.51 4.01 3.89 2j1qA1 ILE 346 H -0.08 0.69 -0.08 -0.55 8.25 8.24 2j1qA1 ILE 346 HA -0.08 -0.01 0.44 -0.75 4.18 3.77 2j1qA1 ILE 346 HB -0.04 0.12 0.15 -0.04 1.89 2.08 2j1qA1 ILE 346 HG12 -0.04 0.21 0.03 -0.04 1.49 1.66 2j1qA1 ILE 346 HG13 -0.02 -0.06 -0.03 -0.04 1.21 1.05 2j1qA1 ILE 346 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.73 2j1qA1 ILE 346 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 2j1qA1 LEU 347 H -0.09 0.65 -0.06 -0.55 8.37 8.32 2j1qA1 LEU 347 HA -0.08 0.01 0.47 -0.75 4.35 4.00 2j1qA1 LEU 347 HB2 -0.10 0.14 0.16 -0.04 1.64 1.80 2j1qA1 LEU 347 HB3 -0.07 -0.06 0.05 -0.04 1.64 1.52 2j1qA1 LEU 347 HG -0.03 0.18 0.14 -0.04 1.64 1.89 2j1qA1 LEU 347 HD13 -0.02 -0.03 -0.03 -0.04 0.93 0.81 2j1qA1 LEU 347 HD23 -0.01 -0.02 0.08 -0.04 0.89 0.89 2j1qA1 GLU 348 H -0.27 0.49 -0.32 -0.55 8.60 7.95 2j1qA1 GLU 348 HA -0.18 -0.00 0.54 -0.75 4.29 3.89 2j1qA1 GLU 348 HB2 -0.86 0.17 0.16 -0.04 2.09 1.52 2j1qA1 GLU 348 HB3 -0.50 -0.06 0.01 -0.04 1.99 1.39 2j1qA1 GLU 348 HG2 -0.37 0.09 0.04 -0.04 2.34 2.06 2j1qA1 GLU 348 HG3 -0.86 -0.02 -0.02 -0.04 2.34 1.40 2j1qA1 LEU 349 H -0.19 0.69 0.04 -0.55 8.37 8.36 2j1qA1 LEU 349 HA -0.10 0.01 0.61 -0.75 4.35 4.12 2j1qA1 LEU 349 HB2 -0.11 0.08 0.18 -0.04 1.64 1.75 2j1qA1 LEU 349 HB3 -0.09 -0.04 -0.04 -0.04 1.64 1.43 2j1qA1 LEU 349 HG -0.09 0.15 -0.04 -0.04 1.64 1.61 2j1qA1 LEU 349 HD13 -0.06 -0.02 -0.11 -0.04 0.93 0.69 2j1qA1 LEU 349 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.79 2j1qA1 ILE 350 H -0.16 0.72 -0.06 -0.55 8.25 8.21 2j1qA1 ILE 350 HA -0.40 0.02 0.45 -0.75 4.18 3.49 2j1qA1 ILE 350 HB -0.15 0.14 0.18 -0.04 1.89 2.01 2j1qA1 ILE 350 HG12 -0.50 -0.06 0.02 -0.04 1.49 0.91 2j1qA1 ILE 350 HG13 -0.19 0.03 0.02 -0.04 1.21 1.03 2j1qA1 ILE 350 HG23 -0.30 -0.02 -0.05 -0.04 0.93 0.53 2j1qA1 ILE 350 HD13 -0.02 -0.03 -0.05 -0.04 0.88 0.74 2j1qA1 LYS 351 H -0.13 0.42 -0.23 -0.55 8.42 7.94 2j1qA1 LYS 351 HA -0.07 0.01 0.47 -0.75 4.32 3.97 2j1qA1 LYS 351 HB2 -0.09 0.07 0.20 -0.04 1.87 2.02 2j1qA1 LYS 351 HB3 -0.05 -0.04 -0.03 -0.04 1.79 1.63 2j1qA1 LYS 351 HG2 -0.04 -0.05 0.03 -0.04 1.46 1.35 2j1qA1 LYS 351 HG3 -0.07 0.15 0.06 -0.04 1.46 1.56 2j1qA1 LYS 351 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 2j1qA1 LYS 351 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 2j1qA1 LYS 351 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2j1qA1 LYS 351 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 2j1qA1 ALA 352 H -0.09 0.56 -0.15 -0.55 8.40 8.18 2j1qA1 ALA 352 HA -0.03 -0.02 0.47 -0.75 4.34 4.00 2j1qA1 ALA 352 HB3 -0.04 0.01 0.15 -0.04 1.41 1.49 2j1qA1 GLU 353 H -0.11 0.61 -0.11 -0.55 8.60 8.45 2j1qA1 GLU 353 HA -0.03 0.03 0.37 -0.75 4.29 3.92 2j1qA1 GLU 353 HB2 -0.10 -0.03 0.08 -0.04 2.09 1.99 2j1qA1 GLU 353 HB3 -0.27 0.07 0.15 -0.04 1.99 1.90 2j1qA1 GLU 353 HG2 -0.17 -0.04 -0.01 -0.04 2.34 2.08 2j1qA1 GLU 353 HG3 0.04 0.01 -0.23 -0.04 2.34 2.13 2j1qA1 GLU 354 H -0.07 0.33 -0.43 -0.55 8.60 7.88 2j1qA1 GLU 354 HA 0.04 0.13 0.66 -0.75 4.29 4.36 2j1qA1 GLU 354 HB2 -0.02 0.06 0.10 -0.04 2.09 2.19 2j1qA1 GLU 354 HB3 0.03 -0.11 0.16 -0.04 1.99 2.03 2j1qA1 GLU 354 HG2 0.15 -0.03 -0.07 -0.04 2.34 2.35 2j1qA1 GLU 354 HG3 -0.12 0.26 0.04 -0.04 2.34 2.47 2j1qA1 SER 355 H -0.01 0.42 -0.46 -0.55 8.46 7.86 2j1qA1 SER 355 HA 0.00 0.06 0.30 -0.75 4.49 4.09 2j1qA1 SER 355 HB2 -0.00 0.04 0.09 -0.04 3.95 4.03 2j1qA1 SER 355 HB3 -0.00 -0.10 0.07 -0.04 3.93 3.85