============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 9 0.840 21.636 28.340 46.599 -99.200 -91.000 TYR 13 0.840 12.024 31.459 49.706 -99.200 -91.000 PHE 27 1.000 26.657 5.720 68.912 -99.200 -91.000 HIS 28 0.900 20.109 0.325 70.941 -99.200 -91.000 PHE 50 1.000 23.711 25.893 61.771 -99.200 -91.000 TYR 55 0.840 19.347 28.051 58.980 -99.200 -91.000 HIS 80 0.900 11.187 21.581 54.410 -99.200 -91.000 PHE 86 1.000 16.756 19.732 56.072 -99.200 -91.000 HIS 93 0.900 31.281 5.941 67.461 -99.200 -91.000 PHE 100 1.000 28.154 2.616 62.443 -99.200 -91.000 PHE 114 1.000 13.984 9.541 53.158 -99.200 -91.000 PHE 115 1.000 15.799 16.175 53.582 -99.200 -91.000 PHE 130 1.000 21.507 16.669 54.034 -99.200 -91.000 PHE 149 1.000 20.792 17.302 48.162 -99.200 -91.000 TYR 151 0.840 26.274 15.911 50.254 -99.200 -91.000 TYR 153 0.840 31.122 14.381 53.498 -99.200 -91.000 PHE 159 1.000 43.131 10.667 55.716 -99.200 -91.000 TYR 160 0.840 40.520 6.167 62.978 -99.200 -91.000 TRP 162 1.040 41.908 12.990 65.380 -99.200 -91.000 TRP6 162 1.020 42.630 11.661 67.196 -99.200 -91.000 TRP 170 1.040 40.211 18.083 67.339 -99.200 -91.000 TRP6 170 1.020 42.107 17.151 66.269 -99.200 -91.000 PHE 171 1.000 33.222 20.290 60.102 -99.200 -91.000 TYR 182 0.840 35.477 35.596 59.900 -99.200 -91.000 PHE 188 1.000 28.061 27.059 54.850 -99.200 -91.000 HIS 190 0.900 34.961 33.416 49.820 -99.200 -91.000 PHE 203 1.000 40.876 22.326 66.977 -99.200 -91.000 PHE 206 1.000 49.057 14.091 75.474 -99.200 -91.000 PHE 208 1.000 47.972 9.213 78.577 -99.200 -91.000 PHE 212 1.000 44.076 5.468 67.012 -99.200 -91.000 HIS 213 0.900 51.305 12.367 70.744 -99.200 -91.000 TYR 230 0.840 27.000 36.149 49.962 -99.200 -91.000 PHE 231 1.000 24.726 30.472 56.696 -99.200 -91.000 TYR 232 0.840 25.418 38.923 54.517 -99.200 -91.000 HIS 233 0.900 16.860 39.359 54.672 -99.200 -91.000 HIS 234 0.900 17.227 44.495 54.171 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j33A1 SER 29 HA 0.00 -0.09 0.15 -0.75 4.49 3.80 2j33A1 SER 29 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.93 2j33A1 SER 29 HB3 -0.00 -0.08 0.08 -0.04 3.93 3.89 2j33A1 GLY 30 H 0.00 0.02 0.05 -0.55 8.43 7.96 2j33A1 GLY 30 HA2 -0.00 0.09 0.53 -0.51 4.01 4.12 2j33A1 GLY 30 HA3 -0.00 -0.03 0.35 -0.51 4.01 3.82 2j33A1 ILE 31 H -0.00 0.04 0.13 -0.55 8.25 7.87 2j33A1 ILE 31 HA -0.00 0.06 0.39 -0.75 4.18 3.87 2j33A1 ILE 31 HB -0.00 -0.04 0.11 -0.04 1.89 1.92 2j33A1 ILE 31 HG12 0.00 0.00 0.04 -0.04 1.49 1.49 2j33A1 ILE 31 HG13 0.00 0.05 0.07 -0.04 1.21 1.29 2j33A1 ILE 31 HG23 -0.00 -0.00 -0.14 -0.04 0.93 0.75 2j33A1 ILE 31 HD13 0.00 -0.03 0.10 -0.04 0.88 0.91 2j33A1 SER 32 H -0.00 0.16 0.21 -0.55 8.46 8.28 2j33A1 SER 32 HA -0.00 0.17 1.01 -0.75 4.49 4.91 2j33A1 SER 32 HB2 -0.00 0.02 0.03 -0.04 3.95 3.96 2j33A1 SER 32 HB3 -0.00 0.11 -0.04 -0.04 3.93 3.96 2j33A1 LEU 33 H -0.00 0.22 0.19 -0.55 8.37 8.23 2j33A1 LEU 33 HA -0.00 0.19 0.92 -0.75 4.35 4.71 2j33A1 LEU 33 HB2 -0.01 0.01 0.09 -0.04 1.64 1.69 2j33A1 LEU 33 HB3 -0.00 -0.07 0.08 -0.04 1.64 1.60 2j33A1 LEU 33 HG -0.00 0.01 -0.23 -0.04 1.64 1.37 2j33A1 LEU 33 HD13 -0.00 0.00 -0.03 -0.04 0.93 0.86 2j33A1 LEU 33 HD23 -0.00 0.05 -0.06 -0.04 0.89 0.83 2j33A1 ASP 34 H -0.01 0.18 0.07 -0.55 8.40 8.09 2j33A1 ASP 34 HA -0.02 0.25 0.91 -0.75 4.63 5.02 2j33A1 ASP 34 HB2 -0.02 0.06 0.18 -0.04 2.71 2.89 2j33A1 ASP 34 HB3 -0.01 0.04 -0.04 -0.04 2.70 2.65 2j33A1 ASN 35 H -0.02 0.11 -0.17 -0.55 8.53 7.91 2j33A1 ASN 35 HA -0.05 0.21 0.68 -0.75 4.76 4.85 2j33A1 ASN 35 HB2 0.01 0.02 0.02 -0.04 2.88 2.88 2j33A1 ASN 35 HB3 -0.00 -0.01 0.12 -0.04 2.79 2.85 2j33A1 ASN 35 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 2j33A1 ASN 35 HD22 -0.02 0.12 -0.08 -0.04 7.74 7.73 2j33A1 SER 36 H -0.03 0.17 -0.12 -0.55 8.46 7.94 2j33A1 SER 36 HA -0.08 0.08 1.03 -0.75 4.49 4.76 2j33A1 SER 36 HB2 0.20 0.09 0.01 -0.04 3.95 4.21 2j33A1 SER 36 HB3 0.18 -0.10 -0.14 -0.04 3.93 3.82 2j33A1 TYR 37 H 0.00 0.55 0.21 -0.55 8.29 8.50 2j33A1 TYR 37 HA 0.03 0.06 0.47 -0.75 4.56 4.36 2j33A1 TYR 37 HB2 -0.03 -0.08 0.13 -0.04 3.06 3.05 2j33A1 TYR 37 HB3 0.01 0.19 -0.02 -0.04 2.98 3.13 2j33A1 TYR 37 HD2 -0.02 0.08 -0.04 -0.04 7.15 7.12 2j33A1 TYR 37 HE2 -0.00 0.06 -0.08 -0.04 6.85 6.78 2j33A1 LYS 38 H 0.20 0.18 0.20 -0.55 8.42 8.46 2j33A1 LYS 38 HA 0.05 -0.01 0.55 -0.75 4.32 4.15 2j33A1 LYS 38 HB2 0.04 0.01 0.16 -0.04 1.87 2.04 2j33A1 LYS 38 HB3 0.20 0.10 0.25 -0.04 1.79 2.29 2j33A1 LYS 38 HG2 -0.20 -0.06 -0.18 -0.04 1.46 0.98 2j33A1 LYS 38 HG3 -0.13 -0.05 0.01 -0.04 1.46 1.25 2j33A1 LYS 38 HD2 -0.15 -0.02 0.01 -0.04 1.69 1.49 2j33A1 LYS 38 HD3 -0.24 0.08 0.02 -0.04 1.68 1.49 2j33A1 LYS 38 HE2 -0.54 0.01 -0.04 -0.04 2.99 2.39 2j33A1 LYS 38 HE3 -1.26 0.02 -0.13 -0.04 2.99 1.58 2j33A1 MET 39 H 0.06 0.15 0.19 -0.55 8.47 8.32 2j33A1 MET 39 HA 0.12 0.24 0.91 -0.75 4.52 5.04 2j33A1 MET 39 HB2 0.07 0.01 0.00 -0.04 2.15 2.20 2j33A1 MET 39 HB3 0.07 0.04 0.13 -0.04 2.03 2.23 2j33A1 MET 39 HG2 0.09 0.07 -0.28 -0.04 2.63 2.47 2j33A1 MET 39 HG3 -0.01 0.29 0.07 -0.04 2.56 2.87 2j33A1 MET 39 HE3 0.04 -0.01 -0.02 -0.04 2.10 2.06 2j33A1 ASP 40 H -0.08 0.04 -0.20 -0.55 8.40 7.61 2j33A1 ASP 40 HA -0.47 0.33 0.89 -0.75 4.63 4.63 2j33A1 ASP 40 HB2 -0.60 0.02 0.11 -0.04 2.71 2.21 2j33A1 ASP 40 HB3 -0.48 -0.09 -0.04 -0.04 2.70 2.04 2j33A1 TYR 41 H 0.15 0.10 -0.42 -0.55 8.29 7.57 2j33A1 TYR 41 HA -0.06 0.03 0.42 -0.75 4.56 4.19 2j33A1 TYR 41 HB2 -0.05 0.03 -0.14 -0.04 3.06 2.86 2j33A1 TYR 41 HB3 -0.03 0.15 -0.22 -0.04 2.98 2.84 2j33A1 TYR 41 HD2 -0.02 -0.04 -0.03 -0.04 7.15 7.02 2j33A1 TYR 41 HE2 0.01 -0.01 0.06 -0.04 6.85 6.87 2j33A1 PRO 42 HA -0.00 0.02 0.39 -0.51 4.44 4.33 2j33A1 PRO 42 HB2 0.03 0.04 0.11 -0.04 2.28 2.43 2j33A1 PRO 42 HB3 0.01 -0.05 0.11 -0.04 2.02 2.04 2j33A1 PRO 42 HG2 0.04 -0.04 0.11 -0.04 2.03 2.11 2j33A1 PRO 42 HG3 0.01 0.01 0.11 -0.04 2.03 2.11 2j33A1 PRO 42 HD2 0.19 0.16 0.25 -0.04 3.68 4.24 2j33A1 PRO 42 HD3 0.05 0.08 0.21 -0.04 3.65 3.95 2j33A1 GLU 43 H 0.05 0.55 -0.14 -0.55 8.60 8.52 2j33A1 GLU 43 HA -0.02 0.19 0.94 -0.75 4.29 4.65 2j33A1 GLU 43 HB2 -0.01 0.03 -0.06 -0.04 2.09 2.00 2j33A1 GLU 43 HB3 -0.02 -0.12 0.06 -0.04 1.99 1.87 2j33A1 GLU 43 HG2 -0.01 0.04 -0.09 -0.04 2.34 2.24 2j33A1 GLU 43 HG3 0.01 -0.06 -0.38 -0.04 2.34 1.86 2j33A1 MET 44 H -0.13 0.29 0.21 -0.55 8.47 8.30 2j33A1 MET 44 HA -0.15 0.12 0.57 -0.75 4.52 4.29 2j33A1 MET 44 HB2 -0.53 0.15 0.02 -0.04 2.15 1.75 2j33A1 MET 44 HB3 -1.21 -0.08 -0.07 -0.04 2.03 0.63 2j33A1 MET 44 HG2 -0.12 -0.05 0.09 -0.04 2.63 2.50 2j33A1 MET 44 HG3 -0.24 0.33 0.10 -0.04 2.56 2.72 2j33A1 MET 44 HE3 0.12 0.00 0.10 -0.04 2.10 2.29 2j33A1 GLY 45 H -0.11 0.06 0.01 -0.55 8.43 7.85 2j33A1 GLY 45 HA2 0.06 -0.01 0.28 -0.51 4.01 3.83 2j33A1 GLY 45 HA3 0.08 0.48 0.90 -0.51 4.01 4.97 2j33A1 LEU 46 H 0.24 0.22 0.21 -0.55 8.37 8.49 2j33A1 LEU 46 HA 0.10 0.19 0.67 -0.75 4.35 4.57 2j33A1 LEU 46 HB2 0.38 -0.01 0.10 -0.04 1.64 2.07 2j33A1 LEU 46 HB3 0.14 -0.01 0.04 -0.04 1.64 1.77 2j33A1 LEU 46 HG 0.23 0.01 0.06 -0.04 1.64 1.89 2j33A1 LEU 46 HD13 0.23 0.00 -0.01 -0.04 0.93 1.11 2j33A1 LEU 46 HD23 0.06 -0.00 -0.04 -0.04 0.89 0.86 2j33A1 CYS 47 H -0.03 0.63 0.06 -0.55 8.50 8.60 2j33A1 CYS 47 HA -0.54 0.24 0.76 -0.75 4.58 4.29 2j33A1 CYS 47 HB2 -0.41 0.07 -0.19 -0.04 2.97 2.40 2j33A1 CYS 47 HB3 -0.15 -0.06 -0.11 -0.04 2.97 2.61 2j33A1 ILE 48 H -0.45 0.71 0.21 -0.55 8.25 8.18 2j33A1 ILE 48 HA -0.08 0.19 0.94 -0.75 4.18 4.47 2j33A1 ILE 48 HB -0.10 -0.00 0.22 -0.04 1.89 1.97 2j33A1 ILE 48 HG12 0.21 0.01 -0.03 -0.04 1.49 1.64 2j33A1 ILE 48 HG13 0.06 0.02 -0.00 -0.04 1.21 1.25 2j33A1 ILE 48 HG23 0.04 -0.01 -0.14 -0.04 0.93 0.77 2j33A1 ILE 48 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.80 2j33A1 ILE 49 H -0.08 0.68 0.32 -0.55 8.25 8.62 2j33A1 ILE 49 HA -0.11 0.18 1.05 -0.75 4.18 4.56 2j33A1 ILE 49 HB -0.06 -0.04 0.19 -0.04 1.89 1.95 2j33A1 ILE 49 HG12 -0.18 -0.02 -0.16 -0.04 1.49 1.10 2j33A1 ILE 49 HG13 -0.20 0.03 -0.42 -0.04 1.21 0.58 2j33A1 ILE 49 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.66 2j33A1 ILE 49 HD13 -0.07 0.02 -0.19 -0.04 0.88 0.61 2j33A1 ILE 50 H -0.01 0.84 0.31 -0.55 8.25 8.84 2j33A1 ILE 50 HA 0.01 0.14 0.92 -0.75 4.18 4.49 2j33A1 ILE 50 HB 0.05 -0.02 0.25 -0.04 1.89 2.13 2j33A1 ILE 50 HG12 0.04 0.07 -0.13 -0.04 1.49 1.42 2j33A1 ILE 50 HG13 0.07 -0.02 -0.07 -0.04 1.21 1.16 2j33A1 ILE 50 HG23 0.04 -0.03 -0.15 -0.04 0.93 0.75 2j33A1 ILE 50 HD13 0.03 0.01 -0.16 -0.04 0.88 0.73 2j33A1 ASN 51 H -0.00 0.91 0.32 -0.55 8.53 9.21 2j33A1 ASN 51 HA 0.02 0.15 0.92 -0.75 4.76 5.10 2j33A1 ASN 51 HB2 0.00 0.01 -0.00 -0.04 2.88 2.85 2j33A1 ASN 51 HB3 -0.00 0.07 0.24 -0.04 2.79 3.06 2j33A1 ASN 51 HD21 0.01 -0.11 -0.21 -0.04 7.03 6.68 2j33A1 ASN 51 HD22 0.00 0.04 -0.03 -0.04 7.74 7.71 2j33A1 ASN 52 H 0.03 0.82 0.28 -0.55 8.53 9.10 2j33A1 ASN 52 HA -0.14 -0.13 1.05 -0.75 4.76 4.78 2j33A1 ASN 52 HB2 0.06 0.21 0.29 -0.04 2.88 3.40 2j33A1 ASN 52 HB3 -0.44 -0.01 -0.03 -0.04 2.79 2.27 2j33A1 ASN 52 HD21 0.01 0.04 0.09 -0.04 7.03 7.13 2j33A1 ASN 52 HD22 0.09 0.39 0.09 -0.04 7.74 8.27 2j33A1 LYS 53 H -0.12 0.06 0.17 -0.55 8.42 7.98 2j33A1 LYS 53 HA 0.09 0.20 0.94 -0.75 4.32 4.80 2j33A1 LYS 53 HB2 0.01 0.00 -0.07 -0.04 1.87 1.78 2j33A1 LYS 53 HB3 -0.01 0.01 0.10 -0.04 1.79 1.84 2j33A1 LYS 53 HG2 0.05 0.01 -0.31 -0.04 1.46 1.17 2j33A1 LYS 53 HG3 0.05 0.04 -0.14 -0.04 1.46 1.38 2j33A1 LYS 53 HD2 0.02 -0.07 -0.05 -0.04 1.69 1.55 2j33A1 LYS 53 HD3 0.02 0.07 -0.06 -0.04 1.68 1.67 2j33A1 LYS 53 HE2 0.04 0.04 -0.12 -0.04 2.99 2.90 2j33A1 LYS 53 HE3 0.04 -0.09 -0.16 -0.04 2.99 2.73 2j33A1 ASN 54 H -0.11 0.06 0.17 -0.55 8.53 8.10 2j33A1 ASN 54 HA 0.15 0.17 0.96 -0.75 4.76 5.28 2j33A1 ASN 54 HB2 -0.01 -0.03 0.13 -0.04 2.88 2.93 2j33A1 ASN 54 HB3 0.05 0.11 -0.02 -0.04 2.79 2.88 2j33A1 ASN 54 HD21 0.03 0.02 -0.04 -0.04 7.03 7.00 2j33A1 ASN 54 HD22 0.01 0.02 0.00 -0.04 7.74 7.73 2j33A1 PHE 55 H 0.38 0.24 0.07 -0.55 8.34 8.48 2j33A1 PHE 55 HA 0.09 0.08 0.92 -0.75 4.62 4.95 2j33A1 PHE 55 HB2 0.04 0.16 -0.04 -0.04 3.15 3.26 2j33A1 PHE 55 HB3 0.04 0.10 0.08 -0.04 3.06 3.25 2j33A1 PHE 55 HD2 0.10 0.08 -0.17 -0.04 7.28 7.24 2j33A1 PHE 55 HE2 0.11 0.08 -0.24 -0.04 7.38 7.29 2j33A1 PHE 55 HZ 0.06 -0.03 -0.01 -0.04 7.32 7.30 2j33A1 HIS 56 H 0.21 0.59 0.25 -0.55 8.41 8.92 2j33A1 HIS 56 HA 0.06 0.03 0.46 -0.75 4.63 4.43 2j33A1 HIS 56 HB2 0.09 0.06 0.20 -0.04 3.26 3.56 2j33A1 HIS 56 HB3 0.05 -0.08 0.10 -0.04 3.20 3.23 2j33A1 HIS 56 HD2 0.02 0.02 -0.12 -0.04 6.97 6.84 2j33A1 HIS 56 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73 2j33A1 LYS 57 H 0.08 0.14 0.21 -0.55 8.42 8.30 2j33A1 LYS 57 HA 0.06 0.13 0.42 -0.75 4.32 4.19 2j33A1 LYS 57 HB2 0.03 0.03 0.17 -0.04 1.87 2.07 2j33A1 LYS 57 HB3 0.03 -0.04 0.13 -0.04 1.79 1.87 2j33A1 LYS 57 HG2 0.02 0.02 -0.14 -0.04 1.46 1.32 2j33A1 LYS 57 HG3 0.02 0.02 0.06 -0.04 1.46 1.52 2j33A1 LYS 57 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 2j33A1 LYS 57 HD3 0.01 -0.01 -0.00 -0.04 1.68 1.64 2j33A1 LYS 57 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2j33A1 LYS 57 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 2j33A1 SER 58 H 0.09 0.03 -0.20 -0.55 8.46 7.83 2j33A1 SER 58 HA 0.04 0.11 0.31 -0.75 4.49 4.19 2j33A1 SER 58 HB2 0.10 -0.03 0.01 -0.04 3.95 3.98 2j33A1 SER 58 HB3 0.05 0.06 0.03 -0.04 3.93 4.04 2j33A1 THR 59 H 0.10 0.32 -0.41 -0.55 8.28 7.75 2j33A1 THR 59 HA 0.05 0.09 0.43 -0.75 4.39 4.20 2j33A1 THR 59 HB 0.02 -0.04 -0.04 -0.04 4.32 4.21 2j33A1 THR 59 HG23 0.14 0.01 -0.08 -0.04 1.22 1.25 2j33A1 GLY 60 H 0.01 0.38 -0.27 -0.55 8.43 8.01 2j33A1 GLY 60 HA2 -0.04 0.05 0.26 -0.51 4.01 3.77 2j33A1 GLY 60 HA3 -0.06 0.07 0.39 -0.51 4.01 3.90 2j33A1 MET 61 H -0.11 0.05 -0.35 -0.55 8.47 7.52 2j33A1 MET 61 HA -0.44 0.12 0.73 -0.75 4.52 4.18 2j33A1 MET 61 HB2 -0.48 -0.04 -0.05 -0.04 2.15 1.53 2j33A1 MET 61 HB3 -1.24 0.01 -0.04 -0.04 2.03 0.72 2j33A1 MET 61 HG2 -0.59 0.09 -0.22 -0.04 2.63 1.87 2j33A1 MET 61 HG3 -0.31 -0.02 -0.23 -0.04 2.56 1.96 2j33A1 MET 61 HE3 -1.39 -0.00 -0.09 -0.04 2.10 0.58 2j33A1 THR 62 H -0.29 0.10 0.13 -0.55 8.28 7.67 2j33A1 THR 62 HA -0.00 0.07 0.39 -0.75 4.39 4.10 2j33A1 THR 62 HB 0.00 0.02 0.13 -0.04 4.32 4.43 2j33A1 THR 62 HG23 -0.08 0.01 0.06 -0.04 1.22 1.17 2j33A1 SER 63 H 0.07 0.08 0.20 -0.55 8.46 8.26 2j33A1 SER 63 HA 0.26 0.31 0.72 -0.75 4.49 5.02 2j33A1 SER 63 HB2 0.07 -0.04 0.15 -0.04 3.95 4.09 2j33A1 SER 63 HB3 0.09 -0.04 -0.01 -0.04 3.93 3.93 2j33A1 ARG 64 H 0.19 0.56 0.28 -0.55 8.46 8.93 2j33A1 ARG 64 HA -0.01 0.16 0.69 -0.75 4.34 4.43 2j33A1 ARG 64 HB2 0.08 -0.00 0.29 -0.04 1.90 2.22 2j33A1 ARG 64 HB3 -0.04 -0.06 0.05 -0.04 1.80 1.72 2j33A1 ARG 64 HG2 -0.43 -0.01 -0.11 -0.04 1.67 1.08 2j33A1 ARG 64 HG3 0.05 0.14 -0.00 -0.04 1.67 1.82 2j33A1 ARG 64 HD2 -0.66 -0.12 -0.14 -0.04 3.22 2.26 2j33A1 ARG 64 HD3 0.17 0.33 0.07 -0.04 3.22 3.75 2j33A1 SER 65 H 0.03 0.40 -0.04 -0.55 8.46 8.30 2j33A1 SER 65 HA 0.04 -0.05 0.36 -0.75 4.49 4.09 2j33A1 SER 65 HB2 0.03 -0.02 0.13 -0.04 3.95 4.06 2j33A1 SER 65 HB3 0.04 0.09 0.08 -0.04 3.93 4.10 2j33A1 GLY 66 H 0.04 0.09 0.21 -0.55 8.43 8.22 2j33A1 GLY 66 HA2 0.05 0.13 0.30 -0.51 4.01 3.98 2j33A1 GLY 66 HA3 0.06 0.26 0.61 -0.51 4.01 4.43 2j33A1 THR 67 H 0.03 0.60 -0.16 -0.55 8.28 8.21 2j33A1 THR 67 HA 0.04 0.00 0.39 -0.75 4.39 4.07 2j33A1 THR 67 HB 0.02 0.13 0.04 -0.04 4.32 4.48 2j33A1 THR 67 HG23 0.03 0.04 -0.14 -0.04 1.22 1.11 2j33A1 ASP 68 H 0.03 0.08 -0.24 -0.55 8.40 7.73 2j33A1 ASP 68 HA 0.02 0.09 0.44 -0.75 4.63 4.42 2j33A1 ASP 68 HB2 0.02 -0.01 0.02 -0.04 2.71 2.71 2j33A1 ASP 68 HB3 0.02 0.09 -0.02 -0.04 2.70 2.75 2j33A1 VAL 69 H 0.04 0.17 -0.36 -0.55 8.24 7.54 2j33A1 VAL 69 HA 0.03 0.09 0.37 -0.75 4.13 3.87 2j33A1 VAL 69 HB 0.05 0.13 -0.03 -0.04 2.12 2.23 2j33A1 VAL 69 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 2j33A1 VAL 69 HG23 0.04 0.02 -0.02 -0.04 0.95 0.96 2j33A1 ASP 70 H 0.04 0.22 -0.21 -0.55 8.40 7.91 2j33A1 ASP 70 HA 0.04 0.08 0.34 -0.75 4.63 4.33 2j33A1 ASP 70 HB2 0.04 0.15 0.21 -0.04 2.71 3.06 2j33A1 ASP 70 HB3 0.04 0.01 -0.05 -0.04 2.70 2.67 2j33A1 ALA 71 H 0.03 0.60 -0.06 -0.55 8.40 8.41 2j33A1 ALA 71 HA 0.01 0.01 0.34 -0.75 4.34 3.95 2j33A1 ALA 71 HB3 0.01 0.01 0.07 -0.04 1.41 1.46 2j33A1 ALA 72 H 0.02 0.52 -0.27 -0.55 8.40 8.13 2j33A1 ALA 72 HA 0.01 0.02 0.43 -0.75 4.34 4.05 2j33A1 ALA 72 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 2j33A1 ASN 73 H 0.02 0.52 -0.16 -0.55 8.53 8.36 2j33A1 ASN 73 HA 0.01 0.03 0.41 -0.75 4.76 4.45 2j33A1 ASN 73 HB2 0.03 0.19 0.14 -0.04 2.88 3.20 2j33A1 ASN 73 HB3 0.02 0.01 0.12 -0.04 2.79 2.90 2j33A1 ASN 73 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2j33A1 ASN 73 HD22 0.03 -0.03 -0.06 -0.04 7.74 7.64 2j33A1 LEU 74 H 0.03 0.66 -0.10 -0.55 8.37 8.42 2j33A1 LEU 74 HA 0.12 0.00 0.34 -0.75 4.35 4.06 2j33A1 LEU 74 HB2 0.02 0.09 0.07 -0.04 1.64 1.79 2j33A1 LEU 74 HB3 0.05 -0.03 -0.10 -0.04 1.64 1.52 2j33A1 LEU 74 HG 0.04 0.05 -0.00 -0.04 1.64 1.69 2j33A1 LEU 74 HD13 0.01 -0.03 -0.17 -0.04 0.93 0.69 2j33A1 LEU 74 HD23 0.12 -0.01 -0.07 -0.04 0.89 0.89 2j33A1 ARG 75 H 0.03 0.52 -0.18 -0.55 8.46 8.28 2j33A1 ARG 75 HA 0.04 -0.00 0.37 -0.75 4.34 3.99 2j33A1 ARG 75 HB2 0.01 0.03 0.11 -0.04 1.90 2.01 2j33A1 ARG 75 HB3 0.02 0.10 0.17 -0.04 1.80 2.05 2j33A1 ARG 75 HG2 0.02 0.03 -0.19 -0.04 1.67 1.48 2j33A1 ARG 75 HG3 0.01 -0.03 -0.01 -0.04 1.67 1.60 2j33A1 ARG 75 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 2j33A1 ARG 75 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 2j33A1 GLU 76 H 0.02 0.52 -0.17 -0.55 8.60 8.42 2j33A1 GLU 76 HA 0.01 0.03 0.40 -0.75 4.29 3.98 2j33A1 GLU 76 HB2 0.00 -0.01 0.11 -0.04 2.09 2.16 2j33A1 GLU 76 HB3 -0.00 0.11 0.16 -0.04 1.99 2.22 2j33A1 GLU 76 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.25 2j33A1 GLU 76 HG3 -0.02 0.02 -0.21 -0.04 2.34 2.08 2j33A1 THR 77 H -0.00 0.55 -0.08 -0.55 8.28 8.20 2j33A1 THR 77 HA -0.11 0.04 0.40 -0.75 4.39 3.96 2j33A1 THR 77 HB -0.10 0.01 0.15 -0.04 4.32 4.33 2j33A1 THR 77 HG23 -0.39 -0.02 -0.10 -0.04 1.22 0.67 2j33A1 PHE 78 H 0.14 0.69 -0.06 -0.55 8.34 8.57 2j33A1 PHE 78 HA -0.11 0.06 0.39 -0.75 4.62 4.21 2j33A1 PHE 78 HB2 -0.12 0.13 0.04 -0.04 3.15 3.17 2j33A1 PHE 78 HB3 -0.12 -0.04 -0.05 -0.04 3.06 2.81 2j33A1 PHE 78 HD2 -0.53 0.14 -0.03 -0.04 7.28 6.82 2j33A1 PHE 78 HE2 -0.40 -0.02 -0.11 -0.04 7.38 6.81 2j33A1 PHE 78 HZ -0.23 -0.04 -0.12 -0.04 7.32 6.89 2j33A1 ARG 79 H 0.06 0.37 -0.41 -0.55 8.46 7.93 2j33A1 ARG 79 HA 0.08 0.11 0.50 -0.75 4.34 4.27 2j33A1 ARG 79 HB2 0.04 0.10 0.16 -0.04 1.90 2.16 2j33A1 ARG 79 HB3 0.02 0.14 0.20 -0.04 1.80 2.12 2j33A1 ARG 79 HG2 0.02 0.00 -0.14 -0.04 1.67 1.51 2j33A1 ARG 79 HG3 0.03 -0.02 0.08 -0.04 1.67 1.71 2j33A1 ARG 79 HD2 0.01 -0.04 -0.01 -0.04 3.22 3.14 2j33A1 ARG 79 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 2j33A1 ASN 80 H -0.02 0.49 -0.14 -0.55 8.53 8.31 2j33A1 ASN 80 HA -0.01 0.04 0.48 -0.75 4.76 4.52 2j33A1 ASN 80 HB2 -0.07 0.16 0.14 -0.04 2.88 3.07 2j33A1 ASN 80 HB3 -0.04 -0.04 0.10 -0.04 2.79 2.76 2j33A1 ASN 80 HD21 -0.03 -0.11 -0.02 -0.04 7.03 6.83 2j33A1 ASN 80 HD22 -0.05 -0.02 -0.02 -0.04 7.74 7.61 2j33A1 LEU 81 H -0.01 0.15 -0.61 -0.55 8.37 7.35 2j33A1 LEU 81 HA -0.01 0.12 0.60 -0.75 4.35 4.31 2j33A1 LEU 81 HB2 0.09 0.02 0.06 -0.04 1.64 1.76 2j33A1 LEU 81 HB3 0.04 -0.01 0.10 -0.04 1.64 1.73 2j33A1 LEU 81 HG -0.37 0.21 -0.08 -0.04 1.64 1.37 2j33A1 LEU 81 HD13 -1.17 -0.05 -0.08 -0.04 0.93 -0.41 2j33A1 LEU 81 HD23 -0.18 0.01 -0.11 -0.04 0.89 0.57 2j33A1 LYS 82 H 0.04 0.33 -0.54 -0.55 8.42 7.70 2j33A1 LYS 82 HA 0.02 0.09 0.32 -0.75 4.32 3.99 2j33A1 LYS 82 HB2 -0.04 0.18 0.21 -0.04 1.87 2.18 2j33A1 LYS 82 HB3 -0.02 -0.10 0.21 -0.04 1.79 1.84 2j33A1 LYS 82 HG2 0.02 0.04 -0.51 -0.04 1.46 0.97 2j33A1 LYS 82 HG3 0.02 -0.04 -0.06 -0.04 1.46 1.34 2j33A1 LYS 82 HD2 0.01 -0.08 0.02 -0.04 1.69 1.60 2j33A1 LYS 82 HD3 0.01 0.16 0.01 -0.04 1.68 1.82 2j33A1 LYS 82 HE2 0.01 0.15 -0.01 -0.04 2.99 3.10 2j33A1 LYS 82 HE3 0.02 -0.06 -0.01 -0.04 2.99 2.90 2j33A1 TYR 83 H 0.23 0.50 -0.02 -0.55 8.29 8.44 2j33A1 TYR 83 HA 0.03 0.13 0.67 -0.75 4.56 4.62 2j33A1 TYR 83 HB2 0.12 0.03 -0.07 -0.04 3.06 3.09 2j33A1 TYR 83 HB3 -0.01 -0.08 -0.33 -0.04 2.98 2.52 2j33A1 TYR 83 HD2 0.01 0.04 -0.45 -0.04 7.15 6.71 2j33A1 TYR 83 HE2 0.01 0.00 -0.26 -0.04 6.85 6.57 2j33A1 GLU 84 H 0.10 0.69 0.21 -0.55 8.60 9.06 2j33A1 GLU 84 HA 0.04 0.10 0.60 -0.75 4.29 4.28 2j33A1 GLU 84 HB2 0.03 0.03 0.05 -0.04 2.09 2.16 2j33A1 GLU 84 HB3 0.06 -0.07 0.11 -0.04 1.99 2.04 2j33A1 GLU 84 HG2 0.03 -0.01 -0.17 -0.04 2.34 2.15 2j33A1 GLU 84 HG3 0.02 0.03 -0.01 -0.04 2.34 2.34 2j33A1 VAL 85 H 0.05 0.29 0.08 -0.55 8.24 8.10 2j33A1 VAL 85 HA -0.03 0.21 0.70 -0.75 4.13 4.25 2j33A1 VAL 85 HB 0.02 -0.02 0.09 -0.04 2.12 2.16 2j33A1 VAL 85 HG13 -0.04 -0.03 -0.17 -0.04 0.97 0.69 2j33A1 VAL 85 HG23 0.06 0.09 -0.12 -0.04 0.95 0.93 2j33A1 ARG 86 H -0.05 0.66 0.30 -0.55 8.46 8.81 2j33A1 ARG 86 HA -0.00 0.15 0.86 -0.75 4.34 4.60 2j33A1 ARG 86 HB2 0.00 -0.06 0.17 -0.04 1.90 1.97 2j33A1 ARG 86 HB3 0.01 -0.01 0.02 -0.04 1.80 1.78 2j33A1 ARG 86 HG2 0.01 0.06 -0.12 -0.04 1.67 1.58 2j33A1 ARG 86 HG3 0.02 0.07 -0.31 -0.04 1.67 1.40 2j33A1 ARG 86 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.14 2j33A1 ARG 86 HD3 0.02 -0.02 -0.04 -0.04 3.22 3.13 2j33A1 ASN 87 H -0.01 0.19 0.08 -0.55 8.53 8.25 2j33A1 ASN 87 HA -0.02 0.16 0.97 -0.75 4.76 5.11 2j33A1 ASN 87 HB2 -0.00 0.00 0.13 -0.04 2.88 2.97 2j33A1 ASN 87 HB3 -0.01 -0.02 -0.03 -0.04 2.79 2.69 2j33A1 ASN 87 HD21 -0.01 0.14 -0.02 -0.04 7.03 7.10 2j33A1 ASN 87 HD22 -0.01 -0.05 -0.03 -0.04 7.74 7.61 2j33A1 LYS 88 H -0.01 0.84 0.45 -0.55 8.42 9.15 2j33A1 LYS 88 HA 0.00 0.15 0.88 -0.75 4.32 4.60 2j33A1 LYS 88 HB2 0.01 -0.05 0.09 -0.04 1.87 1.87 2j33A1 LYS 88 HB3 0.01 -0.03 -0.01 -0.04 1.79 1.72 2j33A1 LYS 88 HG2 0.01 0.07 -0.27 -0.04 1.46 1.22 2j33A1 LYS 88 HG3 0.02 -0.02 -0.10 -0.04 1.46 1.31 2j33A1 LYS 88 HD2 0.01 -0.04 -0.03 -0.04 1.69 1.59 2j33A1 LYS 88 HD3 0.00 0.19 -0.19 -0.04 1.68 1.64 2j33A1 LYS 88 HE2 0.01 -0.01 -0.19 -0.04 2.99 2.76 2j33A1 LYS 88 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.87 2j33A1 ASN 89 H -0.00 0.24 0.16 -0.55 8.53 8.38 2j33A1 ASN 89 HA -0.02 0.36 1.17 -0.75 4.76 5.51 2j33A1 ASN 89 HB2 -0.01 0.02 0.08 -0.04 2.88 2.93 2j33A1 ASN 89 HB3 -0.02 -0.05 0.08 -0.04 2.79 2.77 2j33A1 ASN 89 HD21 -0.00 0.03 -0.11 -0.04 7.03 6.90 2j33A1 ASN 89 HD22 -0.00 0.03 -0.04 -0.04 7.74 7.68 2j33A1 ASP 90 H -0.06 0.51 0.39 -0.55 8.40 8.70 2j33A1 ASP 90 HA -0.15 -0.04 0.45 -0.75 4.63 4.14 2j33A1 ASP 90 HB2 -0.03 0.11 -0.04 -0.04 2.71 2.71 2j33A1 ASP 90 HB3 -0.06 0.04 0.21 -0.04 2.70 2.84 2j33A1 LEU 91 H -0.05 0.11 -0.11 -0.55 8.37 7.78 2j33A1 LEU 91 HA -0.01 0.20 0.84 -0.75 4.35 4.62 2j33A1 LEU 91 HB2 0.01 -0.01 -0.03 -0.04 1.64 1.57 2j33A1 LEU 91 HB3 0.01 -0.03 -0.09 -0.04 1.64 1.49 2j33A1 LEU 91 HG 0.00 -0.05 -0.34 -0.04 1.64 1.21 2j33A1 LEU 91 HD13 0.03 0.02 -0.17 -0.04 0.93 0.76 2j33A1 LEU 91 HD23 0.01 0.04 -0.11 -0.04 0.89 0.79 2j33A1 THR 92 H -0.01 0.20 0.20 -0.55 8.28 8.12 2j33A1 THR 92 HA -0.08 -0.10 0.60 -0.75 4.39 4.06 2j33A1 THR 92 HB -0.03 -0.02 0.18 -0.04 4.32 4.41 2j33A1 THR 92 HG23 -0.00 0.07 0.08 -0.04 1.22 1.33 2j33A1 ARG 93 H -0.01 0.13 0.15 -0.55 8.46 8.18 2j33A1 ARG 93 HA 0.03 0.14 0.38 -0.75 4.34 4.13 2j33A1 ARG 93 HB2 0.00 0.13 -0.04 -0.04 1.90 1.95 2j33A1 ARG 93 HB3 0.00 0.20 -0.01 -0.04 1.80 1.95 2j33A1 ARG 93 HG2 0.00 -0.22 0.06 -0.04 1.67 1.47 2j33A1 ARG 93 HG3 0.01 0.05 -0.11 -0.04 1.67 1.58 2j33A1 ARG 93 HD2 0.00 -0.07 -0.24 -0.04 3.22 2.87 2j33A1 ARG 93 HD3 0.01 0.03 -0.09 -0.04 3.22 3.13 2j33A1 GLU 94 H 0.01 0.03 -0.18 -0.55 8.60 7.92 2j33A1 GLU 94 HA 0.03 0.15 0.38 -0.75 4.29 4.10 2j33A1 GLU 94 HB2 0.02 -0.08 0.06 -0.04 2.09 2.05 2j33A1 GLU 94 HB3 0.02 0.09 -0.03 -0.04 1.99 2.04 2j33A1 GLU 94 HG2 0.02 0.08 0.00 -0.04 2.34 2.41 2j33A1 GLU 94 HG3 0.02 0.06 -0.00 -0.04 2.34 2.38 2j33A1 GLU 95 H 0.02 -0.03 -0.27 -0.55 8.60 7.77 2j33A1 GLU 95 HA 0.02 0.11 0.39 -0.75 4.29 4.06 2j33A1 GLU 95 HB2 0.01 -0.07 0.12 -0.04 2.09 2.11 2j33A1 GLU 95 HB3 0.02 0.09 0.02 -0.04 1.99 2.07 2j33A1 GLU 95 HG2 0.01 0.10 0.03 -0.04 2.34 2.45 2j33A1 GLU 95 HG3 0.02 -0.10 0.05 -0.04 2.34 2.27 2j33A1 ILE 96 H 0.04 0.44 -0.33 -0.55 8.25 7.85 2j33A1 ILE 96 HA 0.06 0.04 0.34 -0.75 4.18 3.87 2j33A1 ILE 96 HB 0.06 0.08 0.07 -0.04 1.89 2.07 2j33A1 ILE 96 HG12 0.04 0.16 -0.19 -0.04 1.49 1.46 2j33A1 ILE 96 HG13 0.06 0.02 -0.15 -0.04 1.21 1.10 2j33A1 ILE 96 HG23 0.11 0.01 -0.21 -0.04 0.93 0.80 2j33A1 ILE 96 HD13 0.05 -0.02 -0.11 -0.04 0.88 0.77 2j33A1 VAL 97 H 0.07 0.43 -0.14 -0.55 8.24 8.05 2j33A1 VAL 97 HA 0.20 0.05 0.33 -0.75 4.13 3.95 2j33A1 VAL 97 HB 0.08 0.06 0.14 -0.04 2.12 2.37 2j33A1 VAL 97 HG13 0.24 0.01 -0.14 -0.04 0.97 1.05 2j33A1 VAL 97 HG23 0.11 0.02 0.02 -0.04 0.95 1.06 2j33A1 GLU 98 H 0.02 0.50 -0.16 -0.55 8.60 8.41 2j33A1 GLU 98 HA -0.07 0.04 0.37 -0.75 4.29 3.88 2j33A1 GLU 98 HB2 -0.00 -0.00 0.08 -0.04 2.09 2.12 2j33A1 GLU 98 HB3 -0.00 0.02 0.12 -0.04 1.99 2.09 2j33A1 GLU 98 HG2 -0.03 0.02 -0.29 -0.04 2.34 2.00 2j33A1 GLU 98 HG3 -0.03 -0.00 0.00 -0.04 2.34 2.27 2j33A1 LEU 99 H 0.01 0.56 -0.21 -0.55 8.37 8.18 2j33A1 LEU 99 HA -0.01 0.01 0.41 -0.75 4.35 4.01 2j33A1 LEU 99 HB2 0.03 0.00 0.11 -0.04 1.64 1.73 2j33A1 LEU 99 HB3 0.06 0.08 0.17 -0.04 1.64 1.91 2j33A1 LEU 99 HG 0.09 0.02 -0.25 -0.04 1.64 1.46 2j33A1 LEU 99 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.90 2j33A1 LEU 99 HD23 0.05 -0.02 -0.08 -0.04 0.89 0.80 2j33A1 MET 100 H 0.04 0.59 -0.08 -0.55 8.47 8.48 2j33A1 MET 100 HA 0.21 0.00 0.35 -0.75 4.52 4.33 2j33A1 MET 100 HB2 0.16 0.06 0.11 -0.04 2.15 2.45 2j33A1 MET 100 HB3 0.41 0.07 0.01 -0.04 2.03 2.48 2j33A1 MET 100 HG2 0.20 0.14 0.04 -0.04 2.63 2.97 2j33A1 MET 100 HG3 0.35 -0.10 -0.06 -0.04 2.56 2.71 2j33A1 MET 100 HE3 0.19 -0.01 -0.13 -0.04 2.10 2.11 2j33A1 ARG 101 H -0.43 0.57 -0.18 -0.55 8.46 7.87 2j33A1 ARG 101 HA -1.34 0.06 0.41 -0.75 4.34 2.71 2j33A1 ARG 101 HB2 -0.82 0.02 0.09 -0.04 1.90 1.15 2j33A1 ARG 101 HB3 -0.33 0.04 0.16 -0.04 1.80 1.63 2j33A1 ARG 101 HG2 -0.27 0.02 -0.17 -0.04 1.67 1.21 2j33A1 ARG 101 HG3 -0.36 -0.00 0.01 -0.04 1.67 1.28 2j33A1 ARG 101 HD2 -0.11 -0.01 -0.04 -0.04 3.22 3.02 2j33A1 ARG 101 HD3 -0.05 -0.01 -0.04 -0.04 3.22 3.08 2j33A1 ASP 102 H -0.18 0.62 -0.07 -0.55 8.40 8.22 2j33A1 ASP 102 HA -0.11 0.01 0.36 -0.75 4.63 4.14 2j33A1 ASP 102 HB2 -0.05 0.09 0.19 -0.04 2.71 2.89 2j33A1 ASP 102 HB3 -0.04 -0.06 -0.01 -0.04 2.70 2.55 2j33A1 VAL 103 H -0.04 0.67 -0.10 -0.55 8.24 8.23 2j33A1 VAL 103 HA 0.04 -0.02 0.40 -0.75 4.13 3.79 2j33A1 VAL 103 HB 0.20 0.08 0.11 -0.04 2.12 2.46 2j33A1 VAL 103 HG13 0.29 -0.01 -0.13 -0.04 0.97 1.07 2j33A1 VAL 103 HG23 0.12 0.02 -0.00 -0.04 0.95 1.05 2j33A1 SER 104 H -0.24 0.53 -0.25 -0.55 8.46 7.96 2j33A1 SER 104 HA -0.18 0.00 0.33 -0.75 4.49 3.89 2j33A1 SER 104 HB2 -0.64 0.11 -0.03 -0.04 3.95 3.35 2j33A1 SER 104 HB3 -1.21 -0.03 0.02 -0.04 3.93 2.67 2j33A1 LYS 105 H -0.11 0.27 -0.56 -0.55 8.42 7.46 2j33A1 LYS 105 HA -0.05 0.13 0.81 -0.75 4.32 4.45 2j33A1 LYS 105 HB2 -0.08 0.06 0.12 -0.04 1.87 1.93 2j33A1 LYS 105 HB3 -0.05 -0.13 0.14 -0.04 1.79 1.71 2j33A1 LYS 105 HG2 -0.06 -0.01 0.03 -0.04 1.46 1.38 2j33A1 LYS 105 HG3 -0.13 0.16 -0.04 -0.04 1.46 1.41 2j33A1 LYS 105 HD2 -0.09 -0.04 -0.09 -0.04 1.69 1.42 2j33A1 LYS 105 HD3 -0.05 -0.07 0.00 -0.04 1.68 1.52 2j33A1 LYS 105 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.92 2j33A1 LYS 105 HE3 -0.08 0.02 -0.04 -0.04 2.99 2.85 2j33A1 GLU 106 H -0.01 0.38 -0.29 -0.55 8.60 8.14 2j33A1 GLU 106 HA -0.09 0.00 0.52 -0.75 4.29 3.98 2j33A1 GLU 106 HB2 -0.30 0.24 0.07 -0.04 2.09 2.06 2j33A1 GLU 106 HB3 -0.29 -0.08 -0.00 -0.04 1.99 1.57 2j33A1 GLU 106 HG2 -0.08 -0.08 0.02 -0.04 2.34 2.16 2j33A1 GLU 106 HG3 -0.05 0.21 0.08 -0.04 2.34 2.53 2j33A1 ASP 107 H -0.13 0.11 0.12 -0.55 8.40 7.95 2j33A1 ASP 107 HA -0.03 0.13 0.72 -0.75 4.63 4.70 2j33A1 ASP 107 HB2 -0.04 0.06 0.12 -0.04 2.71 2.80 2j33A1 ASP 107 HB3 -0.06 -0.01 0.23 -0.04 2.70 2.81 2j33A1 HIS 108 H 0.11 0.25 0.07 -0.55 8.41 8.29 2j33A1 HIS 108 HA -0.03 0.11 0.73 -0.75 4.63 4.68 2j33A1 HIS 108 HB2 -0.06 0.07 -0.21 -0.04 3.26 3.03 2j33A1 HIS 108 HB3 -0.06 0.08 0.07 -0.04 3.20 3.25 2j33A1 HIS 108 HD2 -0.05 0.16 -0.14 -0.04 6.97 6.90 2j33A1 HIS 108 HE1 0.03 -0.12 -0.06 -0.04 7.75 7.56 2j33A1 SER 109 H 0.01 -0.01 -0.30 -0.55 8.46 7.61 2j33A1 SER 109 HA -0.01 0.21 0.40 -0.75 4.49 4.34 2j33A1 SER 109 HB2 0.01 -0.07 0.05 -0.04 3.95 3.91 2j33A1 SER 109 HB3 0.04 0.04 -0.01 -0.04 3.93 3.95 2j33A1 LYS 110 H -0.00 0.04 -0.27 -0.55 8.42 7.64 2j33A1 LYS 110 HA 0.14 0.19 0.70 -0.75 4.32 4.60 2j33A1 LYS 110 HB2 0.01 -0.01 0.02 -0.04 1.87 1.85 2j33A1 LYS 110 HB3 0.04 -0.04 0.16 -0.04 1.79 1.91 2j33A1 LYS 110 HG2 0.03 -0.01 0.01 -0.04 1.46 1.45 2j33A1 LYS 110 HG3 0.06 0.06 -0.02 -0.04 1.46 1.53 2j33A1 LYS 110 HD2 0.02 0.01 -0.05 -0.04 1.69 1.63 2j33A1 LYS 110 HD3 0.03 -0.14 -0.13 -0.04 1.68 1.39 2j33A1 LYS 110 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 2j33A1 LYS 110 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 2j33A1 ARG 111 H -0.11 0.58 -0.45 -0.55 8.46 7.93 2j33A1 ARG 111 HA -0.05 0.19 0.77 -0.75 4.34 4.50 2j33A1 ARG 111 HB2 0.04 0.16 0.10 -0.04 1.90 2.16 2j33A1 ARG 111 HB3 0.03 0.02 -0.01 -0.04 1.80 1.80 2j33A1 ARG 111 HG2 0.01 -0.06 -0.15 -0.04 1.67 1.42 2j33A1 ARG 111 HG3 -0.01 -0.15 -0.25 -0.04 1.67 1.23 2j33A1 ARG 111 HD2 0.08 0.03 0.01 -0.04 3.22 3.30 2j33A1 ARG 111 HD3 0.17 -0.12 0.03 -0.04 3.22 3.25 2j33A1 SER 112 H -0.08 0.46 0.13 -0.55 8.46 8.43 2j33A1 SER 112 HA -0.35 0.06 0.56 -0.75 4.49 4.01 2j33A1 SER 112 HB2 -0.03 0.09 0.27 -0.04 3.95 4.24 2j33A1 SER 112 HB3 0.07 -0.03 0.18 -0.04 3.93 4.11 2j33A1 SER 113 H -0.04 0.42 0.18 -0.55 8.46 8.47 2j33A1 SER 113 HA -0.11 0.18 0.67 -0.75 4.49 4.48 2j33A1 SER 113 HB2 -0.05 -0.04 0.19 -0.04 3.95 4.01 2j33A1 SER 113 HB3 -0.07 0.01 -0.12 -0.04 3.93 3.70 2j33A1 PHE 114 H -0.07 0.55 0.33 -0.55 8.34 8.60 2j33A1 PHE 114 HA -0.11 0.10 0.81 -0.75 4.62 4.68 2j33A1 PHE 114 HB2 -0.29 0.09 -0.11 -0.04 3.15 2.80 2j33A1 PHE 114 HB3 -0.40 0.00 0.08 -0.04 3.06 2.71 2j33A1 PHE 114 HD2 -0.49 -0.04 -0.06 -0.04 7.28 6.65 2j33A1 PHE 114 HE2 -0.61 -0.07 -0.14 -0.04 7.38 6.51 2j33A1 PHE 114 HZ -0.20 -0.09 -0.11 -0.04 7.32 6.87 2j33A1 VAL 115 H -0.95 0.61 0.25 -0.55 8.24 7.60 2j33A1 VAL 115 HA -0.80 0.28 1.12 -0.75 4.13 3.99 2j33A1 VAL 115 HB -0.85 -0.01 0.15 -0.04 2.12 1.37 2j33A1 VAL 115 HG13 -0.87 -0.03 -0.19 -0.04 0.97 -0.17 2j33A1 VAL 115 HG23 -0.58 0.00 -0.22 -0.04 0.95 0.12 2j33A1 CYS 116 H -0.85 0.78 0.37 -0.55 8.50 8.25 2j33A1 CYS 116 HA -0.51 0.21 0.97 -0.75 4.58 4.50 2j33A1 CYS 116 HB2 -0.52 0.04 -0.07 -0.04 2.97 2.38 2j33A1 CYS 116 HB3 -0.84 -0.01 0.10 -0.04 2.97 2.18 2j33A1 VAL 117 H -0.24 0.93 0.38 -0.55 8.24 8.76 2j33A1 VAL 117 HA -0.08 0.25 1.14 -0.75 4.13 4.69 2j33A1 VAL 117 HB -0.14 -0.09 0.12 -0.04 2.12 1.97 2j33A1 VAL 117 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 2j33A1 VAL 117 HG23 -0.37 0.01 -0.18 -0.04 0.95 0.36 2j33A1 LEU 118 H 0.06 0.77 0.36 -0.55 8.37 9.01 2j33A1 LEU 118 HA 0.06 0.16 1.06 -0.75 4.35 4.87 2j33A1 LEU 118 HB2 0.11 -0.05 0.12 -0.04 1.64 1.79 2j33A1 LEU 118 HB3 0.11 0.00 -0.04 -0.04 1.64 1.67 2j33A1 LEU 118 HG 0.14 0.01 -0.33 -0.04 1.64 1.43 2j33A1 LEU 118 HD13 0.18 -0.01 -0.14 -0.04 0.93 0.92 2j33A1 LEU 118 HD23 0.12 0.02 -0.14 -0.04 0.89 0.86 2j33A1 LEU 119 H 0.06 0.72 0.32 -0.55 8.37 8.92 2j33A1 LEU 119 HA 0.07 0.24 1.06 -0.75 4.35 4.97 2j33A1 LEU 119 HB2 0.04 -0.10 0.35 -0.04 1.64 1.89 2j33A1 LEU 119 HB3 0.05 -0.04 0.12 -0.04 1.64 1.72 2j33A1 LEU 119 HG 0.03 0.05 -0.24 -0.04 1.64 1.44 2j33A1 LEU 119 HD13 0.02 -0.02 -0.09 -0.04 0.93 0.81 2j33A1 LEU 119 HD23 0.07 0.01 -0.14 -0.04 0.89 0.79 2j33A1 SER 120 H 0.08 0.70 0.36 -0.55 8.46 9.05 2j33A1 SER 120 HA 0.18 0.13 0.53 -0.75 4.49 4.57 2j33A1 SER 120 HB2 0.18 0.07 -0.14 -0.04 3.95 4.02 2j33A1 SER 120 HB3 0.21 -0.03 -0.04 -0.04 3.93 4.03 2j33A1 HIS 121 H 0.23 0.14 0.18 -0.55 8.41 8.41 2j33A1 HIS 121 HA -0.07 0.07 0.71 -0.75 4.63 4.58 2j33A1 HIS 121 HB2 -0.44 -0.02 0.06 -0.04 3.26 2.82 2j33A1 HIS 121 HB3 -0.45 0.03 0.06 -0.04 3.20 2.80 2j33A1 HIS 121 HD2 -2.22 -0.00 -0.07 -0.04 6.97 4.63 2j33A1 HIS 121 HE1 -0.23 -0.02 -0.02 -0.04 7.75 7.43 2j33A1 GLY 122 H 0.12 0.23 0.27 -0.55 8.43 8.51 2j33A1 GLY 122 HA2 0.49 -0.07 0.31 -0.51 4.01 4.23 2j33A1 GLY 122 HA3 0.19 0.25 0.41 -0.51 4.01 4.35 2j33A1 GLU 123 H 0.13 0.37 0.15 -0.55 8.60 8.70 2j33A1 GLU 123 HA 0.02 0.06 0.45 -0.75 4.29 4.06 2j33A1 GLU 123 HB2 0.06 -0.01 -0.14 -0.04 2.09 1.96 2j33A1 GLU 123 HB3 0.01 -0.02 0.01 -0.04 1.99 1.95 2j33A1 GLU 123 HG2 0.05 0.04 -0.10 -0.04 2.34 2.30 2j33A1 GLU 123 HG3 0.30 -0.08 -0.45 -0.04 2.34 2.06 2j33A1 GLU 124 H -0.04 0.15 -0.10 -0.55 8.60 8.05 2j33A1 GLU 124 HA -0.07 0.03 0.51 -0.75 4.29 4.01 2j33A1 GLU 124 HB2 -0.08 0.22 0.22 -0.04 2.09 2.41 2j33A1 GLU 124 HB3 -0.07 -0.02 0.17 -0.04 1.99 2.03 2j33A1 GLU 124 HG2 -0.09 0.02 0.05 -0.04 2.34 2.28 2j33A1 GLU 124 HG3 -0.09 0.00 -0.11 -0.04 2.34 2.10 2j33A1 GLY 125 H -0.04 0.17 0.27 -0.55 8.43 8.28 2j33A1 GLY 125 HA2 -0.02 -0.00 0.35 -0.51 4.01 3.82 2j33A1 GLY 125 HA3 -0.05 0.08 0.43 -0.51 4.01 3.95 2j33A1 ILE 126 H 0.01 0.70 -0.18 -0.55 8.25 8.23 2j33A1 ILE 126 HA -0.04 0.16 1.09 -0.75 4.18 4.63 2j33A1 ILE 126 HB -0.03 -0.08 -0.18 -0.04 1.89 1.57 2j33A1 ILE 126 HG12 -0.11 -0.04 -0.22 -0.04 1.49 1.09 2j33A1 ILE 126 HG13 -0.06 0.01 -0.64 -0.04 1.21 0.48 2j33A1 ILE 126 HG23 -0.32 -0.02 -0.27 -0.04 0.93 0.27 2j33A1 ILE 126 HD13 -0.07 0.00 -0.15 -0.04 0.88 0.61 2j33A1 ILE 127 H -0.05 0.61 0.31 -0.55 8.25 8.57 2j33A1 ILE 127 HA 0.16 0.26 0.90 -0.75 4.18 4.75 2j33A1 ILE 127 HB 0.10 -0.01 -0.15 -0.04 1.89 1.79 2j33A1 ILE 127 HG12 0.13 -0.06 -0.15 -0.04 1.49 1.36 2j33A1 ILE 127 HG13 0.17 0.08 -0.13 -0.04 1.21 1.30 2j33A1 ILE 127 HG23 0.07 0.01 -0.14 -0.04 0.93 0.84 2j33A1 ILE 127 HD13 0.15 0.02 -0.15 -0.04 0.88 0.86 2j33A1 PHE 128 H 0.42 0.67 0.16 -0.55 8.34 9.04 2j33A1 PHE 128 HA 0.10 0.03 0.84 -0.75 4.62 4.83 2j33A1 PHE 128 HB2 0.19 -0.05 0.03 -0.04 3.15 3.28 2j33A1 PHE 128 HB3 0.26 0.20 -0.12 -0.04 3.06 3.36 2j33A1 PHE 128 HD2 0.05 0.04 -0.41 -0.04 7.28 6.92 2j33A1 PHE 128 HE2 -0.02 0.02 -0.21 -0.04 7.38 7.13 2j33A1 PHE 128 HZ -0.04 0.04 -0.13 -0.04 7.32 7.15 2j33A1 GLY 129 H 0.11 0.71 0.30 -0.55 8.43 9.00 2j33A1 GLY 129 HA2 0.09 0.25 0.63 -0.51 4.01 4.47 2j33A1 GLY 129 HA3 0.06 -0.16 0.26 -0.51 4.01 3.66 2j33A1 THR 130 H -0.07 0.46 0.15 -0.55 8.28 8.27 2j33A1 THR 130 HA -0.19 0.16 0.35 -0.75 4.39 3.95 2j33A1 THR 130 HB -0.17 -0.02 0.13 -0.04 4.32 4.21 2j33A1 THR 130 HG23 -0.30 0.09 -0.13 -0.04 1.22 0.84 2j33A1 ASN 131 H -0.10 -0.11 -0.22 -0.55 8.53 7.56 2j33A1 ASN 131 HA -0.10 0.22 0.93 -0.75 4.76 5.05 2j33A1 ASN 131 HB2 -0.03 0.09 0.16 -0.04 2.88 3.06 2j33A1 ASN 131 HB3 -0.68 -0.00 -0.02 -0.04 2.79 2.05 2j33A1 ASN 131 HD21 0.01 -0.08 0.02 -0.04 7.03 6.94 2j33A1 ASN 131 HD22 0.03 0.11 0.02 -0.04 7.74 7.87 2j33A1 GLY 132 H 0.15 0.24 -0.18 -0.55 8.43 8.10 2j33A1 GLY 132 HA2 0.19 0.12 0.32 -0.51 4.01 4.14 2j33A1 GLY 132 HA3 0.04 0.16 0.50 -0.51 4.01 4.21 2j33A1 PRO 133 HA -0.59 0.12 0.48 -0.51 4.44 3.94 2j33A1 PRO 133 HB2 -0.42 0.03 -0.13 -0.04 2.28 1.71 2j33A1 PRO 133 HB3 -1.30 0.02 -0.05 -0.04 2.02 0.65 2j33A1 PRO 133 HG2 -0.17 0.03 -0.00 -0.04 2.03 1.85 2j33A1 PRO 133 HG3 -0.19 0.08 -0.00 -0.04 2.03 1.88 2j33A1 PRO 133 HD2 -0.04 0.13 0.20 -0.04 3.68 3.93 2j33A1 PRO 133 HD3 -0.03 0.16 0.13 -0.04 3.65 3.87 2j33A1 VAL 134 H -0.21 0.55 0.28 -0.55 8.24 8.31 2j33A1 VAL 134 HA -0.06 0.12 0.81 -0.75 4.13 4.26 2j33A1 VAL 134 HB 0.00 0.06 0.07 -0.04 2.12 2.22 2j33A1 VAL 134 HG13 0.04 0.04 -0.13 -0.04 0.97 0.88 2j33A1 VAL 134 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 2j33A1 ASP 135 H -0.05 0.16 0.12 -0.55 8.40 8.08 2j33A1 ASP 135 HA -0.06 0.22 0.66 -0.75 4.63 4.70 2j33A1 ASP 135 HB2 -0.05 0.01 0.19 -0.04 2.71 2.81 2j33A1 ASP 135 HB3 -0.06 -0.14 0.06 -0.04 2.70 2.53 2j33A1 LEU 136 H -0.03 0.74 0.36 -0.55 8.37 8.90 2j33A1 LEU 136 HA 0.02 0.07 0.36 -0.75 4.35 4.04 2j33A1 LEU 136 HB2 -0.01 0.04 0.06 -0.04 1.64 1.69 2j33A1 LEU 136 HB3 0.01 0.02 -0.07 -0.04 1.64 1.57 2j33A1 LEU 136 HG 0.04 -0.01 -0.30 -0.04 1.64 1.33 2j33A1 LEU 136 HD13 0.15 -0.01 -0.16 -0.04 0.93 0.87 2j33A1 LEU 136 HD23 0.09 0.01 -0.12 -0.04 0.89 0.82 2j33A1 LYS 137 H -0.06 0.13 -0.17 -0.55 8.42 7.77 2j33A1 LYS 137 HA -0.11 0.11 0.33 -0.75 4.32 3.89 2j33A1 LYS 137 HB2 -0.09 -0.04 0.02 -0.04 1.87 1.71 2j33A1 LYS 137 HB3 -0.11 0.07 -0.05 -0.04 1.79 1.66 2j33A1 LYS 137 HG2 -0.09 -0.05 0.05 -0.04 1.46 1.33 2j33A1 LYS 137 HG3 -0.09 0.05 0.00 -0.04 1.46 1.38 2j33A1 LYS 137 HD2 -0.14 -0.01 -0.06 -0.04 1.69 1.44 2j33A1 LYS 137 HD3 -0.13 0.03 -0.03 -0.04 1.68 1.50 2j33A1 LYS 137 HE2 -0.10 0.01 -0.03 -0.04 2.99 2.83 2j33A1 LYS 137 HE3 -0.12 -0.01 -0.02 -0.04 2.99 2.79 2j33A1 LYS 138 H -0.07 0.09 -0.39 -0.55 8.42 7.49 2j33A1 LYS 138 HA -0.21 0.07 0.33 -0.75 4.32 3.76 2j33A1 LYS 138 HB2 -0.08 -0.08 0.10 -0.04 1.87 1.77 2j33A1 LYS 138 HB3 -0.03 0.27 0.14 -0.04 1.79 2.13 2j33A1 LYS 138 HG2 0.01 -0.06 -0.02 -0.04 1.46 1.35 2j33A1 LYS 138 HG3 -0.01 0.06 -0.27 -0.04 1.46 1.19 2j33A1 LYS 138 HD2 -0.24 0.04 0.01 -0.04 1.69 1.46 2j33A1 LYS 138 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.53 2j33A1 LYS 138 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 2j33A1 LYS 138 HE3 0.12 0.02 -0.05 -0.04 2.99 3.04 2j33A1 ILE 139 H 0.02 0.26 -0.24 -0.55 8.25 7.73 2j33A1 ILE 139 HA 0.36 0.05 0.32 -0.75 4.18 4.15 2j33A1 ILE 139 HB 0.10 0.10 0.09 -0.04 1.89 2.14 2j33A1 ILE 139 HG12 0.11 0.03 -0.06 -0.04 1.49 1.52 2j33A1 ILE 139 HG13 0.15 -0.03 -0.11 -0.04 1.21 1.18 2j33A1 ILE 139 HG23 0.38 0.00 -0.21 -0.04 0.93 1.06 2j33A1 ILE 139 HD13 0.24 -0.01 -0.19 -0.04 0.88 0.88 2j33A1 THR 140 H -0.04 0.54 -0.07 -0.55 8.28 8.16 2j33A1 THR 140 HA 0.14 0.08 0.33 -0.75 4.39 4.19 2j33A1 THR 140 HB -0.25 0.03 -0.03 -0.04 4.32 4.03 2j33A1 THR 140 HG23 -0.66 0.01 -0.05 -0.04 1.22 0.48 2j33A1 ASN 141 H -0.11 0.58 -0.29 -0.55 8.53 8.16 2j33A1 ASN 141 HA -0.06 -0.01 0.33 -0.75 4.76 4.26 2j33A1 ASN 141 HB2 -0.29 0.13 0.09 -0.04 2.88 2.77 2j33A1 ASN 141 HB3 -0.20 -0.05 -0.03 -0.04 2.79 2.48 2j33A1 ASN 141 HD21 -0.11 -0.09 -0.09 -0.04 7.03 6.69 2j33A1 ASN 141 HD22 -0.16 -0.02 -0.10 -0.04 7.74 7.41 2j33A1 PHE 142 H -0.07 0.33 -0.42 -0.55 8.34 7.63 2j33A1 PHE 142 HA -0.14 0.01 0.34 -0.75 4.62 4.07 2j33A1 PHE 142 HB2 -0.37 0.16 0.02 -0.04 3.15 2.92 2j33A1 PHE 142 HB3 -0.61 0.04 -0.04 -0.04 3.06 2.42 2j33A1 PHE 142 HD2 -0.04 0.06 0.02 -0.04 7.28 7.28 2j33A1 PHE 142 HE2 -0.01 -0.10 -0.04 -0.04 7.38 7.18 2j33A1 PHE 142 HZ -0.02 -0.10 -0.05 -0.04 7.32 7.11 2j33A1 PHE 143 H 0.40 0.34 -0.43 -0.55 8.34 8.10 2j33A1 PHE 143 HA 0.06 0.19 0.68 -0.75 4.62 4.79 2j33A1 PHE 143 HB2 0.43 0.04 0.01 -0.04 3.15 3.58 2j33A1 PHE 143 HB3 -0.04 0.02 0.08 -0.04 3.06 3.08 2j33A1 PHE 143 HD2 -0.04 0.07 -0.05 -0.04 7.28 7.22 2j33A1 PHE 143 HE2 -0.25 -0.02 -0.15 -0.04 7.38 6.91 2j33A1 PHE 143 HZ -0.08 -0.08 -0.05 -0.04 7.32 7.07 2j33A1 ARG 144 H 0.21 0.35 -0.36 -0.55 8.46 8.11 2j33A1 ARG 144 HA 0.45 0.22 0.48 -0.75 4.34 4.74 2j33A1 ARG 144 HB2 0.07 0.09 0.12 -0.04 1.90 2.14 2j33A1 ARG 144 HB3 0.09 -0.21 0.07 -0.04 1.80 1.70 2j33A1 ARG 144 HG2 -0.01 -0.01 -0.06 -0.04 1.67 1.54 2j33A1 ARG 144 HG3 0.02 0.04 0.05 -0.04 1.67 1.74 2j33A1 ARG 144 HD2 -0.06 -0.09 -0.02 -0.04 3.22 3.01 2j33A1 ARG 144 HD3 -0.05 0.11 0.09 -0.04 3.22 3.34 2j33A1 GLY 145 H 0.23 0.49 0.34 -0.55 8.43 8.94 2j33A1 GLY 145 HA2 0.09 0.14 0.31 -0.51 4.01 4.04 2j33A1 GLY 145 HA3 0.10 0.04 0.35 -0.51 4.01 3.99 2j33A1 ASP 146 H 0.07 -0.01 -0.36 -0.55 8.40 7.56 2j33A1 ASP 146 HA 0.03 0.19 0.73 -0.75 4.63 4.83 2j33A1 ASP 146 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 2j33A1 ASP 146 HB3 0.03 -0.02 0.02 -0.04 2.70 2.69 2j33A1 ARG 147 H 0.05 0.50 -0.22 -0.55 8.46 8.24 2j33A1 ARG 147 HA 0.02 0.13 0.94 -0.75 4.34 4.67 2j33A1 ARG 147 HB2 0.04 0.12 0.01 -0.04 1.90 2.02 2j33A1 ARG 147 HB3 0.03 0.01 0.11 -0.04 1.80 1.90 2j33A1 ARG 147 HG2 0.01 -0.00 -0.10 -0.04 1.67 1.53 2j33A1 ARG 147 HG3 0.02 -0.17 -0.15 -0.04 1.67 1.33 2j33A1 ARG 147 HD2 -0.02 0.33 0.01 -0.04 3.22 3.50 2j33A1 ARG 147 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2j33A1 CYS 148 H 0.03 0.39 -0.22 -0.55 8.50 8.15 2j33A1 CYS 148 HA -0.01 0.19 0.82 -0.75 4.58 4.82 2j33A1 CYS 148 HB2 -0.10 0.25 0.05 -0.04 2.97 3.13 2j33A1 CYS 148 HB3 0.01 0.03 0.09 -0.04 2.97 3.07 2j33A1 ARG 149 H 0.01 0.21 -0.09 -0.55 8.46 8.04 2j33A1 ARG 149 HA 0.02 0.19 0.44 -0.75 4.34 4.23 2j33A1 ARG 149 HB2 0.02 -0.03 0.06 -0.04 1.90 1.90 2j33A1 ARG 149 HB3 0.02 0.01 0.05 -0.04 1.80 1.83 2j33A1 ARG 149 HG2 0.01 0.03 -0.05 -0.04 1.67 1.63 2j33A1 ARG 149 HG3 0.01 -0.03 0.01 -0.04 1.67 1.63 2j33A1 ARG 149 HD2 0.02 0.08 -0.09 -0.04 3.22 3.20 2j33A1 ARG 149 HD3 0.02 0.01 0.01 -0.04 3.22 3.23 2j33A1 SER 150 H 0.03 0.13 -0.18 -0.55 8.46 7.89 2j33A1 SER 150 HA 0.01 0.13 0.45 -0.75 4.49 4.33 2j33A1 SER 150 HB2 0.06 -0.10 -0.04 -0.04 3.95 3.83 2j33A1 SER 150 HB3 0.04 -0.01 0.10 -0.04 3.93 4.02 2j33A1 LEU 151 H -0.02 0.32 -0.57 -0.55 8.37 7.55 2j33A1 LEU 151 HA -0.11 0.27 0.78 -0.75 4.35 4.54 2j33A1 LEU 151 HB2 -0.11 0.08 -0.01 -0.04 1.64 1.56 2j33A1 LEU 151 HB3 -0.15 0.01 0.01 -0.04 1.64 1.47 2j33A1 LEU 151 HG -0.44 -0.12 -0.30 -0.04 1.64 0.73 2j33A1 LEU 151 HD13 -0.54 -0.02 -0.10 -0.04 0.93 0.23 2j33A1 LEU 151 HD23 -0.19 0.05 -0.16 -0.04 0.89 0.55 2j33A1 THR 152 H -0.01 0.19 -0.11 -0.55 8.28 7.81 2j33A1 THR 152 HA 0.02 -0.01 0.45 -0.75 4.39 4.09 2j33A1 THR 152 HB 0.03 0.02 0.16 -0.04 4.32 4.49 2j33A1 THR 152 HG23 0.05 -0.05 0.02 -0.04 1.22 1.19 2j33A1 GLY 153 H 0.04 0.11 0.18 -0.55 8.43 8.22 2j33A1 GLY 153 HA2 0.11 -0.10 0.32 -0.51 4.01 3.82 2j33A1 GLY 153 HA3 0.08 0.07 0.44 -0.51 4.01 4.09 2j33A1 LYS 154 H -0.05 0.52 -0.33 -0.55 8.42 8.01 2j33A1 LYS 154 HA -0.12 0.10 0.90 -0.75 4.32 4.44 2j33A1 LYS 154 HB2 -0.14 0.03 -0.01 -0.04 1.87 1.71 2j33A1 LYS 154 HB3 -0.17 0.21 0.09 -0.04 1.79 1.88 2j33A1 LYS 154 HG2 -0.09 -0.04 -0.04 -0.04 1.46 1.26 2j33A1 LYS 154 HG3 -0.06 0.01 -0.37 -0.04 1.46 1.00 2j33A1 LYS 154 HD2 -0.16 -0.06 0.02 -0.04 1.69 1.46 2j33A1 LYS 154 HD3 -0.29 0.13 -0.08 -0.04 1.68 1.39 2j33A1 LYS 154 HE2 -0.69 -0.13 0.02 -0.04 2.99 2.15 2j33A1 LYS 154 HE3 -0.14 -0.13 -0.06 -0.04 2.99 2.62 2j33A1 PRO 155 HA -0.39 0.15 0.60 -0.51 4.44 4.28 2j33A1 PRO 155 HB2 -0.33 -0.07 -0.02 -0.04 2.28 1.82 2j33A1 PRO 155 HB3 -0.97 -0.09 0.06 -0.04 2.02 0.98 2j33A1 PRO 155 HG2 -0.28 -0.01 0.18 -0.04 2.03 1.87 2j33A1 PRO 155 HG3 -0.48 -0.03 0.06 -0.04 2.03 1.54 2j33A1 PRO 155 HD2 -0.31 0.49 0.39 -0.04 3.68 4.21 2j33A1 PRO 155 HD3 -1.13 0.03 0.23 -0.04 3.65 2.74 2j33A1 LYS 156 H -0.30 0.68 0.40 -0.55 8.42 8.65 2j33A1 LYS 156 HA -0.24 0.18 0.98 -0.75 4.32 4.49 2j33A1 LYS 156 HB2 -0.88 -0.01 0.23 -0.04 1.87 1.17 2j33A1 LYS 156 HB3 -0.29 -0.10 0.04 -0.04 1.79 1.40 2j33A1 LYS 156 HG2 -0.23 -0.08 -0.05 -0.04 1.46 1.06 2j33A1 LYS 156 HG3 -0.31 0.19 -0.27 -0.04 1.46 1.03 2j33A1 LYS 156 HD2 -0.55 -0.13 -0.02 -0.04 1.69 0.95 2j33A1 LYS 156 HD3 -0.17 0.01 -0.03 -0.04 1.68 1.45 2j33A1 LYS 156 HE2 -0.82 -0.04 -0.07 -0.04 2.99 2.02 2j33A1 LYS 156 HE3 -0.33 -0.02 -0.02 -0.04 2.99 2.58 2j33A1 LEU 157 H -0.36 0.88 0.34 -0.55 8.37 8.68 2j33A1 LEU 157 HA -0.09 0.18 1.10 -0.75 4.35 4.78 2j33A1 LEU 157 HB2 -0.26 -0.06 0.13 -0.04 1.64 1.41 2j33A1 LEU 157 HB3 0.03 -0.07 -0.02 -0.04 1.64 1.53 2j33A1 LEU 157 HG -0.18 0.20 -0.09 -0.04 1.64 1.53 2j33A1 LEU 157 HD13 -0.17 -0.01 -0.10 -0.04 0.93 0.60 2j33A1 LEU 157 HD23 0.01 -0.02 -0.26 -0.04 0.89 0.58 2j33A1 PHE 158 H 0.03 0.81 0.43 -0.55 8.34 9.06 2j33A1 PHE 158 HA -0.13 0.34 1.10 -0.75 4.62 5.17 2j33A1 PHE 158 HB2 -0.15 -0.01 0.20 -0.04 3.15 3.14 2j33A1 PHE 158 HB3 0.01 -0.06 -0.00 -0.04 3.06 2.96 2j33A1 PHE 158 HD2 -0.06 0.02 -0.14 -0.04 7.28 7.06 2j33A1 PHE 158 HE2 0.09 0.04 -0.17 -0.04 7.38 7.30 2j33A1 PHE 158 HZ -0.26 0.08 -0.14 -0.04 7.32 6.95 2j33A1 ILE 159 H -0.05 0.70 0.35 -0.55 8.25 8.70 2j33A1 ILE 159 HA 0.15 0.16 0.94 -0.75 4.18 4.67 2j33A1 ILE 159 HB 0.00 -0.05 0.16 -0.04 1.89 1.96 2j33A1 ILE 159 HG12 0.02 -0.03 -0.28 -0.04 1.49 1.16 2j33A1 ILE 159 HG13 0.05 0.02 -0.11 -0.04 1.21 1.12 2j33A1 ILE 159 HG23 0.28 -0.00 -0.13 -0.04 0.93 1.03 2j33A1 ILE 159 HD13 0.31 -0.00 -0.09 -0.04 0.88 1.05 2j33A1 ILE 160 H 0.08 0.58 0.17 -0.55 8.25 8.53 2j33A1 ILE 160 HA 0.11 0.23 1.19 -0.75 4.18 4.96 2j33A1 ILE 160 HB 0.05 -0.05 0.11 -0.04 1.89 1.95 2j33A1 ILE 160 HG12 0.12 0.03 -0.25 -0.04 1.49 1.34 2j33A1 ILE 160 HG13 0.04 -0.06 -0.57 -0.04 1.21 0.57 2j33A1 ILE 160 HG23 0.15 -0.01 -0.21 -0.04 0.93 0.82 2j33A1 ILE 160 HD13 -0.08 -0.00 -0.13 -0.04 0.88 0.63 2j33A1 GLN 161 H 0.13 0.74 0.29 -0.55 8.47 9.09 2j33A1 GLN 161 HA 0.11 0.03 0.88 -0.75 4.36 4.64 2j33A1 GLN 161 HB2 0.25 -0.05 0.05 -0.04 2.15 2.36 2j33A1 GLN 161 HB3 0.12 0.06 0.29 -0.04 2.02 2.45 2j33A1 GLN 161 HG2 0.10 -0.11 0.03 -0.04 2.40 2.37 2j33A1 GLN 161 HG3 0.05 0.05 -0.06 -0.04 2.39 2.39 2j33A1 GLN 161 HE21 -0.03 -0.02 -0.31 -0.04 6.97 6.57 2j33A1 GLN 161 HE22 -0.02 0.04 -0.29 -0.04 7.69 7.37 2j33A1 ALA 162 H 0.05 0.35 0.09 -0.55 8.40 8.34 2j33A1 ALA 162 HA 0.03 0.18 0.47 -0.75 4.34 4.26 2j33A1 ALA 162 HB3 0.11 -0.00 -0.22 -0.04 1.41 1.26 2j33A1 CYS 163 H 0.04 0.05 0.17 -0.55 8.50 8.21 2j33A1 CYS 163 HA 0.01 0.09 0.53 -0.75 4.58 4.45 2j33A1 CYS 163 HB2 0.04 0.16 0.23 -0.04 2.97 3.36 2j33A1 CYS 163 HB3 -0.00 0.12 0.21 -0.04 2.97 3.27 2j33A1 ARG 164 H -0.02 0.79 0.14 -0.55 8.46 8.82 2j33A1 ARG 164 HA -0.02 0.12 0.26 -0.75 4.34 3.94 2j33A1 ARG 164 HB2 -0.03 0.16 0.05 -0.04 1.90 2.04 2j33A1 ARG 164 HB3 -0.10 -0.21 0.19 -0.04 1.80 1.64 2j33A1 ARG 164 HG2 -0.02 0.00 -0.20 -0.04 1.67 1.41 2j33A1 ARG 164 HG3 0.00 0.09 -0.33 -0.04 1.67 1.40 2j33A1 ARG 164 HD2 -0.13 -0.05 -0.04 -0.04 3.22 2.96 2j33A1 ARG 164 HD3 -0.13 0.26 -0.35 -0.04 3.22 2.96 2j33A1 GLY 165 H -0.11 0.30 -0.10 -0.55 8.43 7.98 2j33A1 GLY 165 HA2 -0.16 -0.01 0.26 -0.51 4.01 3.59 2j33A1 GLY 165 HA3 -0.21 0.20 0.51 -0.51 4.01 4.00 2j33A1 THR 166 H -0.36 0.19 0.15 -0.55 8.28 7.71 2j33A1 THR 166 HA -1.69 0.20 0.98 -0.75 4.39 3.13 2j33A1 THR 166 HB -0.37 0.02 0.19 -0.04 4.32 4.11 2j33A1 THR 166 HG23 -0.26 -0.01 -0.13 -0.04 1.22 0.77 2j33A1 GLU 167 H -0.50 0.47 0.20 -0.55 8.60 8.22 2j33A1 GLU 167 HA -0.30 0.12 0.73 -0.75 4.29 4.08 2j33A1 GLU 167 HB2 -1.41 0.04 -0.10 -0.04 2.09 0.58 2j33A1 GLU 167 HB3 -1.02 0.06 -0.02 -0.04 1.99 0.97 2j33A1 GLU 167 HG2 -0.35 0.00 0.04 -0.04 2.34 1.99 2j33A1 GLU 167 HG3 -0.42 -0.08 0.07 -0.04 2.34 1.87 2j33A1 LEU 168 H -0.04 0.20 0.21 -0.55 8.37 8.20 2j33A1 LEU 168 HA 0.37 0.11 0.89 -0.75 4.35 4.96 2j33A1 LEU 168 HB2 0.05 -0.01 0.14 -0.04 1.64 1.78 2j33A1 LEU 168 HB3 0.18 0.11 0.03 -0.04 1.64 1.92 2j33A1 LEU 168 HG 0.16 -0.01 -0.25 -0.04 1.64 1.49 2j33A1 LEU 168 HD13 -0.45 0.03 -0.00 -0.04 0.93 0.47 2j33A1 LEU 168 HD23 0.20 -0.01 -0.03 -0.04 0.89 1.02 2j33A1 ASP 169 H 0.39 0.24 0.09 -0.55 8.40 8.57 2j33A1 ASP 169 HA 0.26 0.24 0.72 -0.75 4.63 5.10 2j33A1 ASP 169 HB2 -0.07 -0.04 -0.06 -0.04 2.71 2.51 2j33A1 ASP 169 HB3 0.12 0.32 -0.01 -0.04 2.70 3.09 2j33A1 LYS 186 HA 0.03 -0.05 0.18 -0.75 4.32 3.73 2j33A1 LYS 186 HB2 0.02 -0.02 0.03 -0.04 1.87 1.86 2j33A1 LYS 186 HB3 0.02 -0.04 -0.08 -0.04 1.79 1.65 2j33A1 LYS 186 HG2 0.02 -0.04 -0.04 -0.04 1.46 1.36 2j33A1 LYS 186 HG3 0.03 0.08 -0.01 -0.04 1.46 1.53 2j33A1 LYS 186 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2j33A1 LYS 186 HD3 0.02 -0.00 0.01 -0.04 1.68 1.66 2j33A1 LYS 186 HE2 0.03 -0.00 0.08 -0.04 2.99 3.06 2j33A1 LYS 186 HE3 0.03 0.04 0.02 -0.04 2.99 3.03 2j33A1 ILE 187 H 0.04 0.13 0.09 -0.55 8.25 7.96 2j33A1 ILE 187 HA 0.04 0.24 0.97 -0.75 4.18 4.68 2j33A1 ILE 187 HB 0.07 0.01 0.09 -0.04 1.89 2.01 2j33A1 ILE 187 HG12 0.05 -0.02 0.02 -0.04 1.49 1.50 2j33A1 ILE 187 HG13 0.06 -0.02 -0.15 -0.04 1.21 1.06 2j33A1 ILE 187 HG23 0.05 0.01 -0.12 -0.04 0.93 0.82 2j33A1 ILE 187 HD13 0.07 0.01 -0.01 -0.04 0.88 0.91 2j33A1 PRO 188 HA 0.04 0.04 0.47 -0.51 4.44 4.48 2j33A1 PRO 188 HB2 0.08 -0.06 0.10 -0.04 2.28 2.36 2j33A1 PRO 188 HB3 0.05 0.01 0.12 -0.04 2.02 2.16 2j33A1 PRO 188 HG2 0.05 0.07 0.10 -0.04 2.03 2.21 2j33A1 PRO 188 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 2j33A1 PRO 188 HD2 0.06 0.10 0.23 -0.04 3.68 4.03 2j33A1 PRO 188 HD3 0.04 0.25 0.25 -0.04 3.65 4.15 2j33A1 VAL 189 H 0.05 0.15 0.22 -0.55 8.24 8.11 2j33A1 VAL 189 HA 0.10 0.11 0.54 -0.75 4.13 4.12 2j33A1 VAL 189 HB 0.06 -0.07 0.13 -0.04 2.12 2.20 2j33A1 VAL 189 HG13 0.04 0.03 0.07 -0.04 0.97 1.06 2j33A1 VAL 189 HG23 0.01 0.01 -0.02 -0.04 0.95 0.91 2j33A1 GLU 190 H 0.07 -0.01 -0.26 -0.55 8.60 7.85 2j33A1 GLU 190 HA -0.06 0.19 0.61 -0.75 4.29 4.28 2j33A1 GLU 190 HB2 0.03 -0.02 -0.01 -0.04 2.09 2.05 2j33A1 GLU 190 HB3 -0.01 0.02 0.07 -0.04 1.99 2.02 2j33A1 GLU 190 HG2 -0.03 -0.10 -0.08 -0.04 2.34 2.09 2j33A1 GLU 190 HG3 -0.03 0.00 -0.02 -0.04 2.34 2.25 2j33A1 ALA 191 H 0.16 0.24 -0.41 -0.55 8.40 7.85 2j33A1 ALA 191 HA 0.19 0.12 0.61 -0.75 4.34 4.50 2j33A1 ALA 191 HB3 0.12 0.01 0.11 -0.04 1.41 1.61 2j33A1 ASP 192 H 0.19 0.54 0.28 -0.55 8.40 8.86 2j33A1 ASP 192 HA 0.17 -0.18 0.28 -0.75 4.63 4.15 2j33A1 ASP 192 HB2 0.01 0.28 0.02 -0.04 2.71 2.98 2j33A1 ASP 192 HB3 -0.05 0.09 -0.09 -0.04 2.70 2.62 2j33A1 PHE 193 H 0.32 0.16 -0.22 -0.55 8.34 8.05 2j33A1 PHE 193 HA -0.02 0.36 0.98 -0.75 4.62 5.19 2j33A1 PHE 193 HB2 0.10 0.07 0.05 -0.04 3.15 3.33 2j33A1 PHE 193 HB3 -0.32 -0.09 -0.07 -0.04 3.06 2.55 2j33A1 PHE 193 HD2 -0.02 0.03 -0.29 -0.04 7.28 6.96 2j33A1 PHE 193 HE2 0.14 0.00 -0.03 -0.04 7.38 7.45 2j33A1 PHE 193 HZ 0.20 -0.06 -0.63 -0.04 7.32 6.79 2j33A1 LEU 194 H -0.05 0.77 0.38 -0.55 8.37 8.92 2j33A1 LEU 194 HA 0.11 0.13 1.00 -0.75 4.35 4.84 2j33A1 LEU 194 HB2 0.10 -0.02 -0.13 -0.04 1.64 1.55 2j33A1 LEU 194 HB3 0.09 0.00 0.08 -0.04 1.64 1.77 2j33A1 LEU 194 HG 0.25 -0.02 -0.11 -0.04 1.64 1.72 2j33A1 LEU 194 HD13 0.16 -0.01 -0.39 -0.04 0.93 0.65 2j33A1 LEU 194 HD23 0.08 0.03 -0.11 -0.04 0.89 0.85 2j33A1 TYR 195 H 0.24 0.86 0.37 -0.55 8.29 9.21 2j33A1 TYR 195 HA 0.01 0.30 1.13 -0.75 4.56 5.24 2j33A1 TYR 195 HB2 0.03 -0.04 0.31 -0.04 3.06 3.31 2j33A1 TYR 195 HB3 -0.69 -0.02 0.08 -0.04 2.98 2.31 2j33A1 TYR 195 HD2 -0.01 0.05 0.01 -0.04 7.15 7.15 2j33A1 TYR 195 HE2 -0.12 0.02 -0.11 -0.04 6.85 6.60 2j33A1 ALA 196 H 0.06 0.67 0.24 -0.55 8.40 8.82 2j33A1 ALA 196 HA 0.12 0.12 0.86 -0.75 4.34 4.68 2j33A1 ALA 196 HB3 0.30 -0.02 0.06 -0.04 1.41 1.71 2j33A1 TYR 197 H 0.13 0.64 0.19 -0.55 8.29 8.70 2j33A1 TYR 197 HA -0.08 0.06 0.77 -0.75 4.56 4.56 2j33A1 TYR 197 HB2 -0.06 0.16 0.24 -0.04 3.06 3.37 2j33A1 TYR 197 HB3 -0.09 0.04 0.12 -0.04 2.98 3.01 2j33A1 TYR 197 HD2 0.02 0.11 0.05 -0.04 7.15 7.28 2j33A1 TYR 197 HE2 -0.04 -0.03 -0.01 -0.04 6.85 6.74 2j33A1 SER 198 H -0.21 0.51 0.37 -0.55 8.46 8.58 2j33A1 SER 198 HA -1.96 0.03 0.41 -0.75 4.49 2.21 2j33A1 SER 198 HB2 -0.08 -0.16 0.12 -0.04 3.95 3.79 2j33A1 SER 198 HB3 -0.16 0.04 0.22 -0.04 3.93 3.99 2j33A1 THR 199 H -0.07 0.17 -0.12 -0.55 8.28 7.71 2j33A1 THR 199 HA -0.04 0.29 0.66 -0.75 4.39 4.55 2j33A1 THR 199 HB 0.01 -0.15 -0.28 -0.04 4.32 3.85 2j33A1 THR 199 HG23 0.02 0.05 -0.29 -0.04 1.22 0.96 2j33A1 ALA 200 H -0.10 0.17 0.15 -0.55 8.40 8.07 2j33A1 ALA 200 HA -0.06 0.07 0.38 -0.75 4.34 3.97 2j33A1 ALA 200 HB3 -0.21 0.02 0.06 -0.04 1.41 1.24 2j33A1 PRO 201 HA -0.10 -0.01 0.50 -0.51 4.44 4.32 2j33A1 PRO 201 HB2 -0.01 0.03 0.10 -0.04 2.28 2.35 2j33A1 PRO 201 HB3 -0.09 0.00 0.11 -0.04 2.02 2.00 2j33A1 PRO 201 HG2 -0.07 0.05 0.09 -0.04 2.03 2.07 2j33A1 PRO 201 HG3 -0.18 0.04 0.10 -0.04 2.03 1.95 2j33A1 PRO 201 HD2 -0.01 0.11 0.19 -0.04 3.68 3.93 2j33A1 PRO 201 HD3 -0.07 0.14 0.20 -0.04 3.65 3.88 2j33A1 GLY 202 H -0.06 0.24 0.25 -0.55 8.43 8.32 2j33A1 GLY 202 HA2 -0.13 0.07 0.49 -0.51 4.01 3.93 2j33A1 GLY 202 HA3 -0.14 0.08 0.52 -0.51 4.01 3.97 2j33A1 PHE 203 H 0.19 0.44 -0.44 -0.55 8.34 7.98 2j33A1 PHE 203 HA -0.12 0.05 0.83 -0.75 4.62 4.62 2j33A1 PHE 203 HB2 -0.02 0.07 -0.08 -0.04 3.15 3.08 2j33A1 PHE 203 HB3 0.03 0.14 -0.00 -0.04 3.06 3.19 2j33A1 PHE 203 HD2 0.01 0.11 -0.45 -0.04 7.28 6.91 2j33A1 PHE 203 HE2 0.01 0.09 -0.31 -0.04 7.38 7.12 2j33A1 PHE 203 HZ 0.00 -0.00 -0.10 -0.04 7.32 7.18 2j33A1 TYR 204 H 0.14 0.64 0.15 -0.55 8.29 8.66 2j33A1 TYR 204 HA -0.11 0.04 0.55 -0.75 4.56 4.28 2j33A1 TYR 204 HB2 -0.16 0.07 0.03 -0.04 3.06 2.96 2j33A1 TYR 204 HB3 -0.49 -0.02 -0.05 -0.04 2.98 2.39 2j33A1 TYR 204 HD2 -0.14 -0.00 -0.08 -0.04 7.15 6.89 2j33A1 TYR 204 HE2 -0.12 0.01 0.01 -0.04 6.85 6.71 2j33A1 SER 205 H -0.09 0.19 0.16 -0.55 8.46 8.18 2j33A1 SER 205 HA -0.04 0.19 0.72 -0.75 4.49 4.60 2j33A1 SER 205 HB2 -0.02 0.16 -0.25 -0.04 3.95 3.80 2j33A1 SER 205 HB3 -0.06 -0.09 -0.25 -0.04 3.93 3.48 2j33A1 TRP 206 H -0.15 0.18 0.04 -0.55 7.97 7.49 2j33A1 TRP 206 HA -0.46 0.20 0.85 -0.75 4.62 4.46 2j33A1 TRP 206 HB2 -2.32 0.00 0.01 -0.04 3.23 0.88 2j33A1 TRP 206 HB3 -1.93 0.01 -0.12 -0.04 3.23 1.15 2j33A1 TRP 206 HD1 -0.35 0.03 -0.21 -0.04 7.22 6.64 2j33A1 TRP 206 HE1 0.02 0.06 -0.14 -0.04 10.20 10.10 2j33A1 TRP 206 HE3 -0.27 -0.04 -0.01 -0.04 7.59 7.24 2j33A1 TRP 206 HZ2 0.09 0.06 -0.02 -0.04 7.44 7.53 2j33A1 TRP 206 HZ3 -0.04 -0.02 0.01 -0.04 7.13 7.04 2j33A1 TRP 206 HH2 0.19 0.04 0.04 -0.04 7.19 7.42 2j33A1 ARG 207 H -0.10 0.32 0.14 -0.55 8.46 8.27 2j33A1 ARG 207 HA -0.04 -0.04 0.80 -0.75 4.34 4.31 2j33A1 ARG 207 HB2 -0.05 -0.00 -0.19 -0.04 1.90 1.61 2j33A1 ARG 207 HB3 -0.08 0.05 -0.01 -0.04 1.80 1.71 2j33A1 ARG 207 HG2 0.03 0.08 -0.58 -0.04 1.67 1.16 2j33A1 ARG 207 HG3 0.04 -0.13 -0.34 -0.04 1.67 1.20 2j33A1 ARG 207 HD2 0.00 0.12 -0.43 -0.04 3.22 2.87 2j33A1 ARG 207 HD3 -0.01 -0.06 -0.20 -0.04 3.22 2.91 2j33A1 ASN 208 H 0.19 0.54 -0.10 -0.55 8.53 8.62 2j33A1 ASN 208 HA 0.21 0.16 0.86 -0.75 4.76 5.23 2j33A1 ASN 208 HB2 0.47 0.08 0.05 -0.04 2.88 3.44 2j33A1 ASN 208 HB3 0.27 0.14 0.17 -0.04 2.79 3.33 2j33A1 ASN 208 HD21 0.15 0.05 0.05 -0.04 7.03 7.24 2j33A1 ASN 208 HD22 0.28 0.08 0.06 -0.04 7.74 8.12 2j33A1 SER 209 H 0.11 0.22 0.14 -0.55 8.46 8.38 2j33A1 SER 209 HA 0.06 0.31 -0.06 -0.75 4.49 4.04 2j33A1 SER 209 HB2 0.05 -0.03 0.02 -0.04 3.95 3.95 2j33A1 SER 209 HB3 0.05 0.06 0.11 -0.04 3.93 4.11 2j33A1 LYS 210 H 0.10 -0.04 -0.42 -0.55 8.42 7.50 2j33A1 LYS 210 HA 0.06 0.21 0.93 -0.75 4.32 4.76 2j33A1 LYS 210 HB2 0.06 -0.00 -0.02 -0.04 1.87 1.86 2j33A1 LYS 210 HB3 0.07 -0.04 0.07 -0.04 1.79 1.85 2j33A1 LYS 210 HG2 0.05 0.04 -0.24 -0.04 1.46 1.28 2j33A1 LYS 210 HG3 0.04 0.01 0.02 -0.04 1.46 1.49 2j33A1 LYS 210 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 2j33A1 LYS 210 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.65 2j33A1 LYS 210 HE2 0.05 -0.06 -0.01 -0.04 2.99 2.93 2j33A1 LYS 210 HE3 0.04 0.03 -0.04 -0.04 2.99 2.97 2j33A1 ASP 211 H 0.12 -0.03 0.01 -0.55 8.40 7.96 2j33A1 ASP 211 HA 0.08 0.20 0.71 -0.75 4.63 4.87 2j33A1 ASP 211 HB2 0.19 0.04 0.00 -0.04 2.71 2.90 2j33A1 ASP 211 HB3 0.13 0.05 0.08 -0.04 2.70 2.91 2j33A1 GLY 212 H 0.12 0.41 -0.03 -0.55 8.43 8.38 2j33A1 GLY 212 HA2 0.08 0.07 0.25 -0.51 4.01 3.90 2j33A1 GLY 212 HA3 0.09 0.15 0.69 -0.51 4.01 4.43 2j33A1 SER 213 H 0.09 0.09 0.09 -0.55 8.46 8.18 2j33A1 SER 213 HA 0.08 -0.01 0.66 -0.75 4.49 4.47 2j33A1 SER 213 HB2 0.06 0.19 0.13 -0.04 3.95 4.29 2j33A1 SER 213 HB3 0.06 0.05 0.09 -0.04 3.93 4.08 2j33A1 TRP 214 H 0.08 0.42 0.20 -0.55 7.97 8.13 2j33A1 TRP 214 HA -0.65 0.13 0.32 -0.75 4.62 3.66 2j33A1 TRP 214 HB2 -0.18 -0.04 0.11 -0.04 3.23 3.08 2j33A1 TRP 214 HB3 -1.05 0.11 -0.01 -0.04 3.23 2.24 2j33A1 TRP 214 HD1 -0.06 -0.02 -0.09 -0.04 7.22 7.01 2j33A1 TRP 214 HE1 0.13 -0.02 -0.14 -0.04 10.20 10.13 2j33A1 TRP 214 HE3 -0.01 0.04 -0.09 -0.04 7.59 7.49 2j33A1 TRP 214 HZ2 -0.36 -0.02 -0.25 -0.04 7.44 6.77 2j33A1 TRP 214 HZ3 -0.10 0.03 -0.28 -0.04 7.13 6.74 2j33A1 TRP 214 HH2 -0.80 0.07 -0.17 -0.04 7.19 6.26 2j33A1 PHE 215 H 0.28 0.11 -0.07 -0.55 8.34 8.10 2j33A1 PHE 215 HA 0.06 0.16 0.41 -0.75 4.62 4.50 2j33A1 PHE 215 HB2 0.08 0.16 0.14 -0.04 3.15 3.49 2j33A1 PHE 215 HB3 0.06 -0.12 0.09 -0.04 3.06 3.05 2j33A1 PHE 215 HD2 0.08 -0.02 -0.10 -0.04 7.28 7.20 2j33A1 PHE 215 HE2 0.07 0.01 -0.19 -0.04 7.38 7.24 2j33A1 PHE 215 HZ 0.08 -0.02 -0.24 -0.04 7.32 7.09 2j33A1 ILE 216 H 0.14 0.04 -0.20 -0.55 8.25 7.68 2j33A1 ILE 216 HA -0.22 0.07 0.34 -0.75 4.18 3.62 2j33A1 ILE 216 HB 0.06 -0.02 0.05 -0.04 1.89 1.94 2j33A1 ILE 216 HG12 0.17 -0.08 0.01 -0.04 1.49 1.55 2j33A1 ILE 216 HG13 0.09 0.00 -0.01 -0.04 1.21 1.24 2j33A1 ILE 216 HG23 0.02 0.01 -0.09 -0.04 0.93 0.83 2j33A1 ILE 216 HD13 0.05 0.03 -0.13 -0.04 0.88 0.79 2j33A1 GLN 217 H 0.07 0.55 -0.27 -0.55 8.47 8.27 2j33A1 GLN 217 HA 0.06 0.02 0.34 -0.75 4.36 4.03 2j33A1 GLN 217 HB2 0.15 0.09 0.07 -0.04 2.15 2.43 2j33A1 GLN 217 HB3 0.19 -0.02 -0.08 -0.04 2.02 2.07 2j33A1 GLN 217 HG2 0.12 0.05 -0.02 -0.04 2.40 2.52 2j33A1 GLN 217 HG3 0.14 0.05 -0.24 -0.04 2.39 2.30 2j33A1 GLN 217 HE21 0.27 -0.04 -0.07 -0.04 6.97 7.08 2j33A1 GLN 217 HE22 0.19 -0.00 -0.06 -0.04 7.69 7.78 2j33A1 SER 218 H 0.05 0.50 -0.19 -0.55 8.46 8.27 2j33A1 SER 218 HA 0.10 0.03 0.39 -0.75 4.49 4.26 2j33A1 SER 218 HB2 0.07 0.06 0.14 -0.04 3.95 4.19 2j33A1 SER 218 HB3 0.13 -0.05 0.05 -0.04 3.93 4.02 2j33A1 LEU 219 H -0.19 0.69 -0.07 -0.55 8.37 8.25 2j33A1 LEU 219 HA -0.08 0.00 0.36 -0.75 4.35 3.88 2j33A1 LEU 219 HB2 -0.68 0.02 0.02 -0.04 1.64 0.95 2j33A1 LEU 219 HB3 -0.30 0.01 0.11 -0.04 1.64 1.42 2j33A1 LEU 219 HG -0.05 0.01 -0.32 -0.04 1.64 1.24 2j33A1 LEU 219 HD13 0.06 -0.01 -0.07 -0.04 0.93 0.87 2j33A1 LEU 219 HD23 -0.09 -0.01 -0.11 -0.04 0.89 0.64 2j33A1 CYS 220 H -0.07 0.63 -0.13 -0.55 8.50 8.39 2j33A1 CYS 220 HA -0.10 -0.00 0.37 -0.75 4.58 4.10 2j33A1 CYS 220 HB2 -0.01 0.14 0.11 -0.04 2.97 3.17 2j33A1 CYS 220 HB3 -0.04 -0.00 -0.02 -0.04 2.97 2.86 2j33A1 ALA 221 H -0.00 0.49 -0.21 -0.55 8.40 8.13 2j33A1 ALA 221 HA -0.02 0.02 0.39 -0.75 4.34 3.97 2j33A1 ALA 221 HB3 0.02 0.02 0.08 -0.04 1.41 1.50 2j33A1 MET 222 H 0.03 0.59 -0.17 -0.55 8.47 8.38 2j33A1 MET 222 HA 0.13 0.03 0.46 -0.75 4.52 4.38 2j33A1 MET 222 HB2 0.10 0.07 0.09 -0.04 2.15 2.37 2j33A1 MET 222 HB3 0.22 -0.06 0.01 -0.04 2.03 2.15 2j33A1 MET 222 HG2 0.10 0.21 0.01 -0.04 2.63 2.91 2j33A1 MET 222 HG3 0.12 -0.09 -0.24 -0.04 2.56 2.30 2j33A1 MET 222 HE3 0.08 -0.01 -0.18 -0.04 2.10 1.95 2j33A1 LEU 223 H -0.01 0.66 -0.10 -0.55 8.37 8.37 2j33A1 LEU 223 HA 0.04 -0.03 0.41 -0.75 4.35 4.02 2j33A1 LEU 223 HB2 -0.18 0.08 0.14 -0.04 1.64 1.64 2j33A1 LEU 223 HB3 -0.32 0.02 -0.05 -0.04 1.64 1.25 2j33A1 LEU 223 HG 0.01 0.04 -0.03 -0.04 1.64 1.61 2j33A1 LEU 223 HD13 -0.47 -0.02 -0.14 -0.04 0.93 0.25 2j33A1 LEU 223 HD23 -0.12 -0.01 -0.04 -0.04 0.89 0.67 2j33A1 LYS 224 H -0.08 0.62 -0.14 -0.55 8.42 8.27 2j33A1 LYS 224 HA -0.09 0.03 0.32 -0.75 4.32 3.83 2j33A1 LYS 224 HB2 -0.07 0.10 0.16 -0.04 1.87 2.02 2j33A1 LYS 224 HB3 -0.07 -0.05 -0.00 -0.04 1.79 1.63 2j33A1 LYS 224 HG2 -0.08 -0.03 0.03 -0.04 1.46 1.34 2j33A1 LYS 224 HG3 -0.08 0.24 0.09 -0.04 1.46 1.66 2j33A1 LYS 224 HD2 -0.04 -0.03 -0.06 -0.04 1.69 1.52 2j33A1 LYS 224 HD3 -0.05 -0.02 -0.02 -0.04 1.68 1.55 2j33A1 LYS 224 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.84 2j33A1 LYS 224 HE3 -0.05 0.01 -0.06 -0.04 2.99 2.85 2j33A1 GLN 225 H -0.11 0.39 -0.24 -0.55 8.47 7.96 2j33A1 GLN 225 HA -0.21 0.10 0.60 -0.75 4.36 4.09 2j33A1 GLN 225 HB2 -0.24 0.00 0.09 -0.04 2.15 1.96 2j33A1 GLN 225 HB3 -0.48 0.03 0.13 -0.04 2.02 1.66 2j33A1 GLN 225 HG2 -1.36 -0.02 -0.13 -0.04 2.40 0.85 2j33A1 GLN 225 HG3 -0.39 -0.02 0.06 -0.04 2.39 2.01 2j33A1 GLN 225 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.85 2j33A1 GLN 225 HE22 -0.18 -0.01 -0.02 -0.04 7.69 7.44 2j33A1 TYR 226 H 0.02 0.63 -0.03 -0.55 8.29 8.36 2j33A1 TYR 226 HA 0.06 0.23 1.11 -0.75 4.56 5.20 2j33A1 TYR 226 HB2 0.10 0.12 0.05 -0.04 3.06 3.29 2j33A1 TYR 226 HB3 0.12 -0.17 0.13 -0.04 2.98 3.02 2j33A1 TYR 226 HD2 0.05 0.01 0.00 -0.04 7.15 7.18 2j33A1 TYR 226 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.79 2j33A1 ALA 227 H 0.09 0.64 0.05 -0.55 8.40 8.63 2j33A1 ALA 227 HA 0.35 0.01 0.45 -0.75 4.34 4.40 2j33A1 ALA 227 HB3 0.01 0.00 0.10 -0.04 1.41 1.49 2j33A1 ASP 228 H 0.10 0.14 -0.40 -0.55 8.40 7.69 2j33A1 ASP 228 HA 0.10 0.16 0.76 -0.75 4.63 4.90 2j33A1 ASP 228 HB2 -0.13 -0.00 0.13 -0.04 2.71 2.66 2j33A1 ASP 228 HB3 0.00 0.03 -0.02 -0.04 2.70 2.68 2j33A1 LYS 229 H 0.22 0.36 -0.31 -0.55 8.42 8.14 2j33A1 LYS 229 HA -0.04 0.20 0.97 -0.75 4.32 4.70 2j33A1 LYS 229 HB2 0.27 -0.01 0.09 -0.04 1.87 2.18 2j33A1 LYS 229 HB3 0.14 -0.05 -0.01 -0.04 1.79 1.83 2j33A1 LYS 229 HG2 0.01 0.03 -0.13 -0.04 1.46 1.34 2j33A1 LYS 229 HG3 0.04 -0.13 -0.38 -0.04 1.46 0.94 2j33A1 LYS 229 HD2 0.25 0.04 0.06 -0.04 1.69 1.99 2j33A1 LYS 229 HD3 0.13 -0.06 -0.01 -0.04 1.68 1.70 2j33A1 LYS 229 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.87 2j33A1 LYS 229 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98 2j33A1 LEU 230 H 0.32 0.62 0.25 -0.55 8.37 9.01 2j33A1 LEU 230 HA 0.30 0.19 1.02 -0.75 4.35 5.10 2j33A1 LEU 230 HB2 0.20 0.03 -0.03 -0.04 1.64 1.80 2j33A1 LEU 230 HB3 0.18 -0.08 0.02 -0.04 1.64 1.71 2j33A1 LEU 230 HG 0.12 0.00 -0.06 -0.04 1.64 1.65 2j33A1 LEU 230 HD13 -0.29 -0.01 -0.11 -0.04 0.93 0.47 2j33A1 LEU 230 HD23 0.10 0.02 -0.09 -0.04 0.89 0.88 2j33A1 GLU 231 H 0.11 0.08 0.16 -0.55 8.60 8.41 2j33A1 GLU 231 HA -0.67 0.23 0.47 -0.75 4.29 3.57 2j33A1 GLU 231 HB2 -0.36 0.11 0.11 -0.04 2.09 1.90 2j33A1 GLU 231 HB3 -0.48 -0.13 0.10 -0.04 1.99 1.43 2j33A1 GLU 231 HG2 -1.03 0.10 -0.01 -0.04 2.34 1.35 2j33A1 GLU 231 HG3 -0.49 0.08 0.04 -0.04 2.34 1.92 2j33A1 PHE 232 H -0.17 0.86 0.40 -0.55 8.34 8.87 2j33A1 PHE 232 HA 0.04 0.08 0.34 -0.75 4.62 4.33 2j33A1 PHE 232 HB2 -0.35 0.21 0.16 -0.04 3.15 3.13 2j33A1 PHE 232 HB3 -0.14 -0.08 0.12 -0.04 3.06 2.92 2j33A1 PHE 232 HD2 0.13 0.01 -0.02 -0.04 7.28 7.35 2j33A1 PHE 232 HE2 0.13 0.00 -0.10 -0.04 7.38 7.37 2j33A1 PHE 232 HZ 0.16 -0.01 -0.11 -0.04 7.32 7.32 2j33A1 MET 233 H -0.10 0.12 -0.11 -0.55 8.47 7.83 2j33A1 MET 233 HA -0.19 0.07 0.41 -0.75 4.52 4.06 2j33A1 MET 233 HB2 -0.12 -0.00 0.03 -0.04 2.15 2.02 2j33A1 MET 233 HB3 -0.01 0.05 -0.02 -0.04 2.03 2.02 2j33A1 MET 233 HG2 -0.06 -0.04 0.04 -0.04 2.63 2.53 2j33A1 MET 233 HG3 -0.03 0.08 -0.02 -0.04 2.56 2.56 2j33A1 MET 233 HE3 -0.10 -0.02 -0.14 -0.04 2.10 1.80 2j33A1 HIS 234 H -0.06 0.21 -0.27 -0.55 8.41 7.75 2j33A1 HIS 234 HA -0.03 0.07 0.46 -0.75 4.63 4.37 2j33A1 HIS 234 HB2 0.01 0.14 0.10 -0.04 3.26 3.46 2j33A1 HIS 234 HB3 -0.04 0.03 0.02 -0.04 3.20 3.17 2j33A1 HIS 234 HD2 -0.02 -0.03 -0.18 -0.04 6.97 6.70 2j33A1 HIS 234 HE1 0.03 0.04 0.00 -0.04 7.75 7.78 2j33A1 ILE 235 H 0.10 0.35 -0.31 -0.55 8.25 7.85 2j33A1 ILE 235 HA 0.09 0.07 0.41 -0.75 4.18 4.00 2j33A1 ILE 235 HB 0.30 0.12 0.08 -0.04 1.89 2.35 2j33A1 ILE 235 HG12 0.29 -0.02 -0.18 -0.04 1.49 1.53 2j33A1 ILE 235 HG13 0.22 0.03 -0.26 -0.04 1.21 1.17 2j33A1 ILE 235 HG23 0.24 -0.01 -0.25 -0.04 0.93 0.87 2j33A1 ILE 235 HD13 0.44 0.04 -0.19 -0.04 0.88 1.13 2j33A1 LEU 236 H -0.12 0.59 -0.08 -0.55 8.37 8.21 2j33A1 LEU 236 HA 0.01 0.02 0.35 -0.75 4.35 3.97 2j33A1 LEU 236 HB2 -0.20 0.10 0.09 -0.04 1.64 1.59 2j33A1 LEU 236 HB3 -0.05 -0.05 -0.02 -0.04 1.64 1.48 2j33A1 LEU 236 HG -1.00 0.14 -0.01 -0.04 1.64 0.73 2j33A1 LEU 236 HD13 -0.47 -0.02 -0.11 -0.04 0.93 0.30 2j33A1 LEU 236 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.79 2j33A1 THR 237 H 0.02 0.36 -0.45 -0.55 8.28 7.66 2j33A1 THR 237 HA 0.03 0.04 0.54 -0.75 4.39 4.24 2j33A1 THR 237 HB 0.01 0.13 0.12 -0.04 4.32 4.54 2j33A1 THR 237 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 2j33A1 ARG 238 H 0.02 0.43 -0.23 -0.55 8.46 8.12 2j33A1 ARG 238 HA 0.01 0.02 0.41 -0.75 4.34 4.04 2j33A1 ARG 238 HB2 0.07 0.18 0.13 -0.04 1.90 2.24 2j33A1 ARG 238 HB3 0.07 -0.05 0.02 -0.04 1.80 1.80 2j33A1 ARG 238 HG2 -0.08 0.37 0.18 -0.04 1.67 2.10 2j33A1 ARG 238 HG3 -0.25 -0.03 0.03 -0.04 1.67 1.37 2j33A1 ARG 238 HD2 -0.09 -0.02 0.01 -0.04 3.22 3.08 2j33A1 ARG 238 HD3 -0.08 -0.05 -0.01 -0.04 3.22 3.04 2j33A1 VAL 239 H 0.07 0.41 -0.25 -0.55 8.24 7.92 2j33A1 VAL 239 HA 0.10 0.02 0.35 -0.75 4.13 3.85 2j33A1 VAL 239 HB 0.13 0.18 0.08 -0.04 2.12 2.47 2j33A1 VAL 239 HG13 0.10 -0.04 -0.16 -0.04 0.97 0.83 2j33A1 VAL 239 HG23 0.05 0.11 -0.08 -0.04 0.95 0.98 2j33A1 ASN 240 H 0.09 0.45 -0.29 -0.55 8.53 8.24 2j33A1 ASN 240 HA 0.13 -0.01 0.42 -0.75 4.76 4.55 2j33A1 ASN 240 HB2 0.06 0.17 0.22 -0.04 2.88 3.29 2j33A1 ASN 240 HB3 0.06 -0.03 0.02 -0.04 2.79 2.79 2j33A1 ASN 240 HD21 0.05 -0.12 -0.08 -0.04 7.03 6.84 2j33A1 ASN 240 HD22 0.04 -0.00 0.01 -0.04 7.74 7.75 2j33A1 ARG 241 H 0.06 0.48 -0.16 -0.55 8.46 8.28 2j33A1 ARG 241 HA 0.05 0.03 0.41 -0.75 4.34 4.07 2j33A1 ARG 241 HB2 0.02 0.03 0.12 -0.04 1.90 2.03 2j33A1 ARG 241 HB3 0.04 0.08 0.13 -0.04 1.80 2.01 2j33A1 ARG 241 HG2 0.02 -0.01 -0.13 -0.04 1.67 1.51 2j33A1 ARG 241 HG3 0.02 -0.02 0.05 -0.04 1.67 1.67 2j33A1 ARG 241 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 2j33A1 ARG 241 HD3 0.00 -0.01 -0.00 -0.04 3.22 3.17 2j33A1 LYS 242 H 0.09 0.59 -0.14 -0.55 8.42 8.41 2j33A1 LYS 242 HA 0.07 0.00 0.40 -0.75 4.32 4.04 2j33A1 LYS 242 HB2 0.10 0.12 0.13 -0.04 1.87 2.18 2j33A1 LYS 242 HB3 0.16 0.03 0.13 -0.04 1.79 2.07 2j33A1 LYS 242 HG2 0.23 -0.03 -0.10 -0.04 1.46 1.51 2j33A1 LYS 242 HG3 0.07 -0.02 0.04 -0.04 1.46 1.50 2j33A1 LYS 242 HD2 0.10 0.03 -0.02 -0.04 1.69 1.76 2j33A1 LYS 242 HD3 0.14 -0.08 0.03 -0.04 1.68 1.72 2j33A1 LYS 242 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 2j33A1 LYS 242 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.96 2j33A1 VAL 243 H 0.18 0.60 -0.10 -0.55 8.24 8.37 2j33A1 VAL 243 HA 0.35 -0.04 0.40 -0.75 4.13 4.08 2j33A1 VAL 243 HB 0.19 0.13 0.16 -0.04 2.12 2.57 2j33A1 VAL 243 HG13 0.26 0.03 -0.19 -0.04 0.97 1.03 2j33A1 VAL 243 HG23 0.22 0.01 -0.06 -0.04 0.95 1.07 2j33A1 ALA 244 H 0.12 0.53 -0.03 -0.55 8.40 8.48 2j33A1 ALA 244 HA 0.10 0.13 0.53 -0.75 4.34 4.34 2j33A1 ALA 244 HB3 0.05 -0.03 0.17 -0.04 1.41 1.56 2j33A1 THR 245 H 0.05 0.39 -0.20 -0.55 8.28 7.98 2j33A1 THR 245 HA -0.02 0.22 1.07 -0.75 4.39 4.90 2j33A1 THR 245 HB -0.03 -0.07 0.06 -0.04 4.32 4.24 2j33A1 THR 245 HG23 0.01 0.00 -0.02 -0.04 1.22 1.16 2j33A1 GLU 246 H -0.01 0.57 0.11 -0.55 8.60 8.72 2j33A1 GLU 246 HA -0.24 0.15 0.78 -0.75 4.29 4.23 2j33A1 GLU 246 HB2 -0.34 0.15 0.13 -0.04 2.09 1.99 2j33A1 GLU 246 HB3 -0.53 -0.09 0.15 -0.04 1.99 1.47 2j33A1 GLU 246 HG2 -0.15 -0.01 -0.03 -0.04 2.34 2.11 2j33A1 GLU 246 HG3 -0.08 -0.01 0.02 -0.04 2.34 2.23 2j33A1 PHE 247 H -0.10 0.34 -0.18 -0.55 8.34 7.85 2j33A1 PHE 247 HA -0.62 0.14 1.01 -0.75 4.62 4.40 2j33A1 PHE 247 HB2 -0.85 0.19 0.09 -0.04 3.15 2.54 2j33A1 PHE 247 HB3 -2.83 -0.12 -0.04 -0.04 3.06 0.04 2j33A1 PHE 247 HD2 -0.75 0.08 0.02 -0.04 7.28 6.59 2j33A1 PHE 247 HE2 -0.08 -0.03 -0.13 -0.04 7.38 7.09 2j33A1 PHE 247 HZ -0.02 -0.03 -0.07 -0.04 7.32 7.15 2j33A1 GLU 248 H -0.49 0.27 0.14 -0.55 8.60 7.98 2j33A1 GLU 248 HA -0.14 0.31 0.60 -0.75 4.29 4.30 2j33A1 GLU 248 HB2 -0.14 0.11 -0.22 -0.04 2.09 1.80 2j33A1 GLU 248 HB3 -0.13 -0.07 -0.04 -0.04 1.99 1.70 2j33A1 GLU 248 HG2 -0.13 -0.01 -0.09 -0.04 2.34 2.07 2j33A1 GLU 248 HG3 -0.08 0.10 -0.21 -0.04 2.34 2.10 2j33A1 SER 249 H -0.11 0.55 0.22 -0.55 8.46 8.58 2j33A1 SER 249 HA 0.01 0.04 0.58 -0.75 4.49 4.37 2j33A1 SER 249 HB2 -1.00 0.01 0.07 -0.04 3.95 2.99 2j33A1 SER 249 HB3 -1.71 0.03 0.09 -0.04 3.93 2.29 2j33A1 PHE 250 H 0.13 0.22 0.20 -0.55 8.34 8.34 2j33A1 PHE 250 HA 0.29 0.13 0.87 -0.75 4.62 5.16 2j33A1 PHE 250 HB2 0.05 0.10 0.01 -0.04 3.15 3.28 2j33A1 PHE 250 HB3 0.02 -0.05 0.18 -0.04 3.06 3.17 2j33A1 PHE 250 HD2 0.06 -0.00 -0.04 -0.04 7.28 7.25 2j33A1 PHE 250 HE2 -0.05 -0.01 -0.07 -0.04 7.38 7.21 2j33A1 PHE 250 HZ 0.19 0.00 -0.07 -0.04 7.32 7.40 2j33A1 SER 251 H 0.02 0.29 0.08 -0.55 8.46 8.30 2j33A1 SER 251 HA -0.32 0.15 0.80 -0.75 4.49 4.37 2j33A1 SER 251 HB2 0.15 0.12 -0.26 -0.04 3.95 3.91 2j33A1 SER 251 HB3 0.16 0.10 -0.40 -0.04 3.93 3.75 2j33A1 PHE 252 H -0.29 0.17 0.13 -0.55 8.34 7.79 2j33A1 PHE 252 HA -0.23 0.15 0.48 -0.75 4.62 4.26 2j33A1 PHE 252 HB2 -0.04 -0.02 0.09 -0.04 3.15 3.13 2j33A1 PHE 252 HB3 -0.05 0.04 0.09 -0.04 3.06 3.09 2j33A1 PHE 252 HD2 -0.07 0.02 -0.02 -0.04 7.28 7.17 2j33A1 PHE 252 HE2 0.17 0.02 -0.02 -0.04 7.38 7.50 2j33A1 PHE 252 HZ 0.14 0.02 -0.01 -0.04 7.32 7.43 2j33A1 ASP 253 H 0.06 0.00 -0.28 -0.55 8.40 7.63 2j33A1 ASP 253 HA 0.09 0.15 0.68 -0.75 4.63 4.80 2j33A1 ASP 253 HB2 0.09 0.06 0.05 -0.04 2.71 2.86 2j33A1 ASP 253 HB3 0.17 -0.03 0.11 -0.04 2.70 2.90 2j33A1 ALA 254 H 0.07 0.23 0.13 -0.55 8.40 8.29 2j33A1 ALA 254 HA 0.11 0.11 0.27 -0.75 4.34 4.08 2j33A1 ALA 254 HB3 0.06 0.03 0.08 -0.04 1.41 1.54 2j33A1 THR 255 H 0.14 -0.01 -0.32 -0.55 8.28 7.54 2j33A1 THR 255 HA 0.02 0.13 0.39 -0.75 4.39 4.18 2j33A1 THR 255 HB 0.24 -0.07 0.01 -0.04 4.32 4.46 2j33A1 THR 255 HG23 -0.25 0.02 -0.07 -0.04 1.22 0.88 2j33A1 PHE 256 H 0.39 0.17 -0.21 -0.55 8.34 8.14 2j33A1 PHE 256 HA 0.24 0.22 0.74 -0.75 4.62 5.08 2j33A1 PHE 256 HB2 0.15 -0.06 0.04 -0.04 3.15 3.24 2j33A1 PHE 256 HB3 0.47 -0.04 0.11 -0.04 3.06 3.56 2j33A1 PHE 256 HD2 -0.15 -0.06 -0.04 -0.04 7.28 7.00 2j33A1 PHE 256 HE2 -0.58 -0.00 -0.03 -0.04 7.38 6.72 2j33A1 PHE 256 HZ -0.06 0.02 -0.01 -0.04 7.32 7.22 2j33A1 HIS 257 H 0.23 0.29 -0.45 -0.55 8.41 7.94 2j33A1 HIS 257 HA 0.01 -0.03 0.58 -0.75 4.63 4.44 2j33A1 HIS 257 HB2 -0.03 0.07 -0.12 -0.04 3.26 3.14 2j33A1 HIS 257 HB3 0.02 0.08 0.01 -0.04 3.20 3.27 2j33A1 HIS 257 HD2 0.02 0.01 -0.11 -0.04 6.97 6.84 2j33A1 HIS 257 HE1 0.24 -0.00 0.09 -0.04 7.75 8.04 2j33A1 ALA 258 H -0.65 0.33 0.12 -0.55 8.40 7.66 2j33A1 ALA 258 HA -0.33 0.14 0.37 -0.75 4.34 3.76 2j33A1 ALA 258 HB3 -0.34 0.02 0.05 -0.04 1.41 1.10 2j33A1 LYS 259 H -0.15 -0.03 -0.13 -0.55 8.42 7.55 2j33A1 LYS 259 HA 0.06 0.28 0.75 -0.75 4.32 4.66 2j33A1 LYS 259 HB2 0.14 -0.15 -0.02 -0.04 1.87 1.80 2j33A1 LYS 259 HB3 0.33 0.07 0.06 -0.04 1.79 2.20 2j33A1 LYS 259 HG2 0.13 -0.04 -0.65 -0.04 1.46 0.86 2j33A1 LYS 259 HG3 0.31 -0.08 -0.11 -0.04 1.46 1.54 2j33A1 LYS 259 HD2 0.14 -0.08 -0.11 -0.04 1.69 1.59 2j33A1 LYS 259 HD3 0.07 0.09 -0.27 -0.04 1.68 1.53 2j33A1 LYS 259 HE2 0.06 0.21 -0.16 -0.04 2.99 3.07 2j33A1 LYS 259 HE3 0.04 0.16 0.04 -0.04 2.99 3.19 2j33A1 LYS 260 H 0.15 0.50 0.21 -0.55 8.42 8.72 2j33A1 LYS 260 HA 0.19 0.24 0.88 -0.75 4.32 4.88 2j33A1 LYS 260 HB2 0.08 -0.16 0.06 -0.04 1.87 1.81 2j33A1 LYS 260 HB3 0.09 0.10 0.16 -0.04 1.79 2.10 2j33A1 LYS 260 HG2 0.03 -0.02 -0.15 -0.04 1.46 1.28 2j33A1 LYS 260 HG3 0.03 -0.03 0.03 -0.04 1.46 1.45 2j33A1 LYS 260 HD2 -0.01 0.08 0.09 -0.04 1.69 1.80 2j33A1 LYS 260 HD3 -0.03 -0.07 -0.03 -0.04 1.68 1.51 2j33A1 LYS 260 HE2 0.00 -0.12 0.12 -0.04 2.99 2.95 2j33A1 LYS 260 HE3 0.03 -0.06 0.21 -0.04 2.99 3.13 2j33A1 GLN 261 H 0.25 0.43 0.17 -0.55 8.47 8.78 2j33A1 GLN 261 HA 0.16 0.08 0.77 -0.75 4.36 4.61 2j33A1 GLN 261 HB2 0.50 -0.00 -0.27 -0.04 2.15 2.34 2j33A1 GLN 261 HB3 0.62 0.02 -0.07 -0.04 2.02 2.54 2j33A1 GLN 261 HG2 0.19 0.10 -0.25 -0.04 2.40 2.39 2j33A1 GLN 261 HG3 0.16 0.03 0.08 -0.04 2.39 2.61 2j33A1 GLN 261 HE21 0.09 -0.24 0.01 -0.04 6.97 6.79 2j33A1 GLN 261 HE22 0.11 0.59 0.03 -0.04 7.69 8.38 2j33A1 ILE 262 H -0.00 0.18 0.15 -0.55 8.25 8.02 2j33A1 ILE 262 HA 0.07 0.23 0.86 -0.75 4.18 4.60 2j33A1 ILE 262 HB -0.01 0.01 -0.04 -0.04 1.89 1.81 2j33A1 ILE 262 HG12 -0.01 -0.07 0.02 -0.04 1.49 1.38 2j33A1 ILE 262 HG13 0.01 0.29 -0.03 -0.04 1.21 1.44 2j33A1 ILE 262 HG23 -0.13 -0.02 0.05 -0.04 0.93 0.79 2j33A1 ILE 262 HD13 0.04 -0.00 0.09 -0.04 0.88 0.97 2j33A1 PRO 263 HA -0.09 0.09 -0.07 -0.51 4.44 3.86 2j33A1 PRO 263 HB2 0.11 -0.05 -0.14 -0.04 2.28 2.17 2j33A1 PRO 263 HB3 -0.15 0.08 0.03 -0.04 2.02 1.94 2j33A1 PRO 263 HG2 0.29 0.03 -0.12 -0.04 2.03 2.19 2j33A1 PRO 263 HG3 0.21 0.06 -0.00 -0.04 2.03 2.26 2j33A1 PRO 263 HD2 0.10 0.06 0.22 -0.04 3.68 4.02 2j33A1 PRO 263 HD3 0.13 0.18 0.14 -0.04 3.65 4.05 2j33A1 CYS 264 H -0.04 0.70 -0.03 -0.55 8.50 8.58 2j33A1 CYS 264 HA 0.03 0.13 0.82 -0.75 4.58 4.81 2j33A1 CYS 264 HB2 -0.02 0.01 -0.42 -0.04 2.97 2.49 2j33A1 CYS 264 HB3 0.04 0.02 -0.01 -0.04 2.97 2.99 2j33A1 ILE 265 H 0.07 0.19 0.08 -0.55 8.25 8.03 2j33A1 ILE 265 HA 0.11 0.12 0.80 -0.75 4.18 4.46 2j33A1 ILE 265 HB 0.05 0.01 0.12 -0.04 1.89 2.02 2j33A1 ILE 265 HG12 0.04 -0.01 -0.07 -0.04 1.49 1.40 2j33A1 ILE 265 HG13 0.06 -0.03 -0.09 -0.04 1.21 1.11 2j33A1 ILE 265 HG23 0.01 -0.02 -0.16 -0.04 0.93 0.72 2j33A1 ILE 265 HD13 0.01 0.04 -0.22 -0.04 0.88 0.67 2j33A1 VAL 266 H 0.20 0.72 0.36 -0.55 8.24 8.96 2j33A1 VAL 266 HA 0.14 0.17 1.00 -0.75 4.13 4.69 2j33A1 VAL 266 HB 0.40 -0.04 0.33 -0.04 2.12 2.77 2j33A1 VAL 266 HG13 0.16 -0.00 0.22 -0.04 0.97 1.30 2j33A1 VAL 266 HG23 0.25 0.02 -0.13 -0.04 0.95 1.05 2j33A1 SER 267 H 0.12 0.24 0.01 -0.55 8.46 8.28 2j33A1 SER 267 HA 0.17 0.21 1.23 -0.75 4.49 5.35 2j33A1 SER 267 HB2 0.08 -0.04 -0.10 -0.04 3.95 3.85 2j33A1 SER 267 HB3 0.08 0.05 0.06 -0.04 3.93 4.08 2j33A1 MET 268 H 0.19 0.72 0.35 -0.55 8.47 9.18 2j33A1 MET 268 HA 0.13 0.17 0.84 -0.75 4.52 4.91 2j33A1 MET 268 HB2 0.28 0.12 0.26 -0.04 2.15 2.76 2j33A1 MET 268 HB3 0.21 -0.03 0.32 -0.04 2.03 2.48 2j33A1 MET 268 HG2 0.13 -0.03 0.05 -0.04 2.63 2.73 2j33A1 MET 268 HG3 0.13 0.07 0.17 -0.04 2.56 2.88 2j33A1 MET 268 HE3 0.32 0.03 -18.59 -0.04 2.10 -16.18 2j33A1 LEU 269 H 0.14 -0.03 -0.05 -0.55 8.37 7.88 2j33A1 LEU 269 HA 0.22 0.01 0.53 -0.75 4.35 4.35 2j33A1 LEU 269 HB2 0.13 -0.02 0.01 -0.04 1.64 1.73 2j33A1 LEU 269 HB3 0.30 0.08 0.07 -0.04 1.64 2.05 2j33A1 LEU 269 HG 0.13 -0.07 -0.09 -0.04 1.64 1.58 2j33A1 LEU 269 HD13 0.18 0.00 -0.06 -0.04 0.93 1.01 2j33A1 LEU 269 HD23 0.07 -0.00 -0.33 -0.04 0.89 0.58 2j33A1 THR 270 H 0.22 0.13 0.18 -0.55 8.28 8.26 2j33A1 THR 270 HA 0.02 0.21 0.89 -0.75 4.39 4.76 2j33A1 THR 270 HB -0.01 0.03 0.14 -0.04 4.32 4.44 2j33A1 THR 270 HG23 0.08 -0.01 -0.03 -0.04 1.22 1.23 2j33A1 LYS 271 H -0.22 0.06 0.06 -0.55 8.42 7.77 2j33A1 LYS 271 HA -0.21 0.23 0.67 -0.75 4.32 4.25 2j33A1 LYS 271 HB2 -1.78 -0.05 -0.11 -0.04 1.87 -0.11 2j33A1 LYS 271 HB3 -0.46 -0.06 -0.21 -0.04 1.79 1.02 2j33A1 LYS 271 HG2 -0.23 0.17 -0.10 -0.04 1.46 1.25 2j33A1 LYS 271 HG3 -0.37 -0.13 -0.55 -0.04 1.46 0.37 2j33A1 LYS 271 HD2 -0.48 -0.02 -0.19 -0.04 1.69 0.96 2j33A1 LYS 271 HD3 -0.23 0.04 -0.55 -0.04 1.68 0.90 2j33A1 LYS 271 HE2 -0.08 0.17 -0.00 -0.04 2.99 3.03 2j33A1 LYS 271 HE3 -0.08 -0.05 -0.06 -0.04 2.99 2.75 2j33A1 GLU 272 H -0.12 0.80 0.44 -0.55 8.60 9.17 2j33A1 GLU 272 HA -0.11 -0.01 0.60 -0.75 4.29 4.01 2j33A1 GLU 272 HB2 0.06 0.06 0.11 -0.04 2.09 2.28 2j33A1 GLU 272 HB3 -0.27 -0.08 0.03 -0.04 1.99 1.64 2j33A1 GLU 272 HG2 -0.10 -0.08 0.04 -0.04 2.34 2.16 2j33A1 GLU 272 HG3 -0.04 0.09 0.07 -0.04 2.34 2.42 2j33A1 LEU 273 H -0.25 0.01 0.18 -0.55 8.37 7.77 2j33A1 LEU 273 HA -0.02 0.27 1.02 -0.75 4.35 4.87 2j33A1 LEU 273 HB2 0.12 0.09 -0.08 -0.04 1.64 1.73 2j33A1 LEU 273 HB3 -0.04 -0.19 0.18 -0.04 1.64 1.54 2j33A1 LEU 273 HG -0.73 -0.05 -0.25 -0.04 1.64 0.57 2j33A1 LEU 273 HD13 -0.19 0.06 -0.05 -0.04 0.93 0.72 2j33A1 LEU 273 HD23 -0.21 -0.01 -0.08 -0.04 0.89 0.55 2j33A1 TYR 274 H -0.06 0.37 0.14 -0.55 8.29 8.19 2j33A1 TYR 274 HA -0.23 0.11 0.87 -0.75 4.56 4.56 2j33A1 TYR 274 HB2 -0.41 0.14 0.09 -0.04 3.06 2.84 2j33A1 TYR 274 HB3 -1.02 0.04 -0.00 -0.04 2.98 1.96 2j33A1 TYR 274 HD2 -0.08 0.11 -0.23 -0.04 7.15 6.90 2j33A1 TYR 274 HE2 0.00 -0.01 -0.12 -0.04 6.85 6.69 2j33A1 PHE 275 H 0.09 0.22 0.17 -0.55 8.34 8.27 2j33A1 PHE 275 HA 0.05 0.12 0.59 -0.75 4.62 4.62 2j33A1 PHE 275 HB2 0.13 0.14 0.15 -0.04 3.15 3.53 2j33A1 PHE 275 HB3 0.09 0.07 0.10 -0.04 3.06 3.28 2j33A1 PHE 275 HD2 0.10 0.10 0.05 -0.04 7.28 7.48 2j33A1 PHE 275 HE2 -0.17 -0.03 -0.07 -0.04 7.38 7.08 2j33A1 PHE 275 HZ -1.35 -0.07 -0.08 -0.04 7.32 5.78 2j33A1 TYR 276 H 0.01 -0.04 -0.14 -0.55 8.29 7.58 2j33A1 TYR 276 HA 0.12 0.20 0.73 -0.75 4.56 4.86 2j33A1 TYR 276 HB2 0.02 0.01 0.08 -0.04 3.06 3.13 2j33A1 TYR 276 HB3 0.10 0.01 0.03 -0.04 2.98 3.08 2j33A1 TYR 276 HD2 0.10 0.17 -0.10 -0.04 7.15 7.28 2j33A1 TYR 276 HE2 0.09 -0.03 -0.33 -0.04 6.85 6.54 2j33A1 HIS 277 H 0.02 0.21 0.15 -0.55 8.41 8.24 2j33A1 HIS 277 HA 0.04 0.16 0.74 -0.75 4.63 4.81 2j33A1 HIS 277 HB2 0.06 -0.14 0.01 -0.04 3.26 3.15 2j33A1 HIS 277 HB3 0.05 0.15 -0.40 -0.04 3.20 2.95 2j33A1 HIS 277 HD2 0.06 0.16 -0.05 -0.04 6.97 7.09 2j33A1 HIS 277 HE1 -0.20 -0.04 -0.06 -0.04 7.75 7.41 2j33A1 HIS 278 H 0.26 0.11 0.03 -0.55 8.41 8.26 2j33A1 HIS 278 HA 0.07 0.03 0.18 -0.75 4.63 4.16 2j33A1 HIS 278 HB2 0.11 0.01 0.04 -0.04 3.26 3.37 2j33A1 HIS 278 HB3 0.40 -0.00 -0.19 -0.04 3.20 3.37 2j33A1 HIS 278 HD2 0.04 -0.02 0.01 -0.04 6.97 6.96 2j33A1 HIS 278 HE1 -0.04 -0.01 0.02 -0.04 7.75 7.68