============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. HIS 22 0.900 -7.479 36.201 44.625 -99.200 -91.000 PHE 24 1.000 -0.566 34.571 36.629 -99.200 -91.000 PHE 29 1.000 0.897 31.007 44.603 -99.200 -91.000 PHE 46 1.000 -1.957 33.770 54.493 -99.200 -91.000 TYR 59 0.840 1.425 41.283 35.290 -99.200 -91.000 TRP 71 1.040 2.415 41.281 21.589 -99.200 -91.000 TRP6 71 1.020 2.597 42.540 19.579 -99.200 -91.000 HIS 93 0.900 -6.295 24.825 7.967 -99.200 -91.000 TYR 95 0.840 -6.789 32.703 16.746 -99.200 -91.000 TYR 96 0.840 -10.950 26.717 18.614 -99.200 -91.000 PHE 99 1.000 -3.552 33.133 27.116 -99.200 -91.000 TYR 101 0.840 -1.101 27.956 35.862 -99.200 -91.000 HIS 103 0.900 -11.588 33.085 32.914 -99.200 -91.000 PHE 124 1.000 2.176 25.356 16.956 -99.200 -91.000 TYR 127 0.840 5.500 28.096 27.530 -99.200 -91.000 TYR 130 0.840 7.650 18.511 27.197 -99.200 -91.000 TYR 143 0.840 -5.228 11.807 31.409 -99.200 -91.000 TYR 145 0.840 -12.805 19.443 28.634 -99.200 -91.000 TYR 146 0.840 -11.165 15.598 25.536 -99.200 -91.000 TRP 153 1.040 -8.012 16.382 21.300 -99.200 -91.000 TRP6 153 1.020 -7.227 18.588 21.666 -99.200 -91.000 TRP 159 1.040 7.302 25.157 18.582 -99.200 -91.000 TRP6 159 1.020 7.490 27.448 17.960 -99.200 -91.000 HIS 162 0.900 9.926 26.184 11.681 -99.200 -91.000 HIS 163 0.900 12.847 26.523 8.027 -99.200 -91.000 PHE 169 1.000 14.019 33.564 19.462 -99.200 -91.000 HIS 172 0.900 12.370 40.397 16.026 -99.200 -91.000 HIS 179 0.900 17.840 50.011 16.684 -99.200 -91.000 PHE 180 1.000 24.154 47.270 21.890 -99.200 -91.000 PHE 192 1.000 21.606 33.822 22.418 -99.200 -91.000 HIS 195 0.900 10.772 31.050 34.818 -99.200 -91.000 TYR 208 0.840 13.218 25.896 29.840 -99.200 -91.000 TYR 225 0.840 29.452 30.066 15.796 -99.200 -91.000 TYR 229 0.840 27.156 31.793 22.347 -99.200 -91.000 TRP 233 1.040 20.163 29.064 32.656 -99.200 -91.000 TRP6 233 1.020 18.928 27.881 31.026 -99.200 -91.000 TRP 242 1.040 15.040 28.469 41.813 -99.200 -91.000 TRP6 242 1.020 13.215 29.039 40.381 -99.200 -91.000 HIS 273 0.900 7.125 36.702 28.631 -99.200 -91.000 TYR 278 0.840 8.952 44.612 37.418 -99.200 -91.000 TYR 284 0.840 16.975 41.074 35.955 -99.200 -91.000 PHE 309 1.000 6.258 33.267 16.451 -99.200 -91.000 HIS 318 0.900 1.479 22.413 4.341 -99.200 -91.000 HIS 320 0.900 1.268 17.661 14.297 -99.200 -91.000 PHE 349 1.000 -6.177 12.868 25.184 -99.200 -91.000 PHE 350 1.000 -1.850 15.013 23.366 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pnjA1 ARG 65 HA -0.02 -0.13 0.22 -0.75 4.34 3.66 2pnjA1 LYS 66 H -0.02 0.01 0.07 -0.55 8.42 7.93 2pnjA1 LYS 66 HA -0.02 0.04 0.48 -0.75 4.32 4.07 2pnjA1 PRO 67 HA -0.04 0.00 0.39 -0.51 4.44 4.28 2pnjA1 PRO 67 HB2 0.02 -0.02 -0.24 -0.04 2.28 1.99 2pnjA1 PRO 67 HB3 -0.02 -0.04 -0.08 -0.04 2.02 1.84 2pnjA1 PRO 67 HG2 0.02 0.14 0.00 -0.04 2.03 2.15 2pnjA1 PRO 67 HG3 0.01 -0.06 0.00 -0.04 2.03 1.94 2pnjA1 PRO 67 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 2pnjA1 PRO 67 HD3 -0.02 0.09 0.16 -0.04 3.65 3.85 2pnjA1 LYS 68 H -0.09 0.67 0.22 -0.55 8.42 8.67 2pnjA1 LYS 68 HA -0.05 0.09 0.76 -0.75 4.32 4.37 2pnjA1 LYS 68 HB2 -0.09 0.08 -0.06 -0.04 1.87 1.76 2pnjA1 LYS 68 HB3 -0.15 0.26 -0.05 -0.04 1.79 1.80 2pnjA1 LYS 68 HG2 -0.07 -0.15 -0.00 -0.04 1.46 1.19 2pnjA1 LYS 68 HG3 -0.06 -0.06 0.04 -0.04 1.46 1.34 2pnjA1 LYS 68 HD2 -0.08 0.13 -0.10 -0.04 1.69 1.60 2pnjA1 LYS 68 HD3 -0.11 -0.01 -0.16 -0.04 1.68 1.37 2pnjA1 LYS 68 HE2 -0.05 -0.11 0.02 -0.04 2.99 2.81 2pnjA1 LYS 68 HE3 -0.04 -0.07 0.01 -0.04 2.99 2.84 2pnjA1 THR 69 H -0.10 0.47 0.29 -0.55 8.28 8.39 2pnjA1 THR 69 HA -0.05 0.18 0.89 -0.75 4.39 4.66 2pnjA1 THR 69 HB -0.11 -0.07 0.17 -0.04 4.32 4.26 2pnjA1 THR 69 HG23 0.12 -0.04 -0.20 -0.04 1.22 1.06 2pnjA1 GLY 70 H -0.04 0.75 0.35 -0.55 8.43 8.94 2pnjA1 GLY 70 HA2 0.22 0.27 1.01 -0.51 4.01 5.00 2pnjA1 GLY 70 HA3 0.13 -0.04 0.31 -0.51 4.01 3.90 2pnjA1 ILE 71 H 0.21 0.65 0.32 -0.55 8.25 8.88 2pnjA1 ILE 71 HA 0.14 0.19 0.97 -0.75 4.18 4.73 2pnjA1 ILE 71 HB 0.18 -0.06 0.12 -0.04 1.89 2.09 2pnjA1 ILE 71 HG12 0.07 -0.04 -0.11 -0.04 1.49 1.37 2pnjA1 ILE 71 HG13 0.09 0.09 -0.15 -0.04 1.21 1.20 2pnjA1 ILE 71 HG23 0.27 -0.01 -0.19 -0.04 0.93 0.96 2pnjA1 ILE 71 HD13 0.14 -0.00 -0.23 -0.04 0.88 0.74 2pnjA1 LEU 72 H 0.19 0.64 0.20 -0.55 8.37 8.85 2pnjA1 LEU 72 HA 0.23 0.12 0.72 -0.75 4.35 4.66 2pnjA1 LEU 72 HB2 0.20 0.02 -0.06 -0.04 1.64 1.76 2pnjA1 LEU 72 HB3 0.34 -0.03 0.13 -0.04 1.64 2.04 2pnjA1 LEU 72 HG 0.17 -0.04 -0.34 -0.04 1.64 1.39 2pnjA1 LEU 72 HD13 0.10 0.02 -0.28 -0.04 0.93 0.73 2pnjA1 LEU 72 HD23 0.35 -0.01 -0.13 -0.04 0.89 1.06 2pnjA1 MET 73 H 0.14 0.77 0.39 -0.55 8.47 9.22 2pnjA1 MET 73 HA 0.03 0.39 0.74 -0.75 4.52 4.91 2pnjA1 MET 73 HB2 0.02 -0.06 0.17 -0.04 2.15 2.23 2pnjA1 MET 73 HB3 -0.06 -0.05 -0.00 -0.04 2.03 1.87 2pnjA1 MET 73 HG2 -0.03 0.03 -0.12 -0.04 2.63 2.47 2pnjA1 MET 73 HG3 0.13 0.15 -0.01 -0.04 2.56 2.79 2pnjA1 MET 73 HE3 -0.15 -0.02 -0.08 -0.04 2.10 1.80 2pnjA1 LEU 74 H 0.06 0.48 0.20 -0.55 8.37 8.56 2pnjA1 LEU 74 HA 0.08 0.39 0.73 -0.75 4.35 4.79 2pnjA1 LEU 74 HB2 0.15 -0.13 0.00 -0.04 1.64 1.62 2pnjA1 LEU 74 HB3 0.13 -0.02 -0.06 -0.04 1.64 1.65 2pnjA1 LEU 74 HG 0.16 0.07 -0.42 -0.04 1.64 1.40 2pnjA1 LEU 74 HD13 0.18 -0.02 -0.26 -0.04 0.93 0.80 2pnjA1 LEU 74 HD23 0.10 0.04 -0.14 -0.04 0.89 0.84 2pnjA1 ASN 75 H 0.18 0.62 0.32 -0.55 8.53 9.11 2pnjA1 ASN 75 HA 0.04 0.05 0.63 -0.75 4.76 4.73 2pnjA1 ASN 75 HB2 0.10 0.13 -0.30 -0.04 2.88 2.77 2pnjA1 ASN 75 HB3 0.50 0.00 -0.08 -0.04 2.79 3.16 2pnjA1 ASN 75 HD21 -0.26 -0.03 0.02 -0.04 7.03 6.72 2pnjA1 ASN 75 HD22 -0.27 0.11 0.01 -0.04 7.74 7.55 2pnjA1 MET 76 H 0.39 0.17 0.15 -0.55 8.47 8.63 2pnjA1 MET 76 HA 0.12 0.05 0.69 -0.75 4.52 4.62 2pnjA1 MET 76 HB2 0.29 0.00 0.19 -0.04 2.15 2.59 2pnjA1 MET 76 HB3 0.27 0.04 0.15 -0.04 2.03 2.46 2pnjA1 MET 76 HG2 0.56 0.01 -0.05 -0.04 2.63 3.11 2pnjA1 MET 76 HG3 0.48 0.02 0.11 -0.04 2.56 3.12 2pnjA1 MET 76 HE3 0.38 -0.00 0.01 -0.04 2.10 2.45 2pnjA1 GLY 77 H 0.01 -0.00 -0.15 -0.55 8.43 7.75 2pnjA1 GLY 77 HA2 -0.82 0.02 0.24 -0.51 4.01 2.94 2pnjA1 GLY 77 HA3 -0.59 0.15 0.62 -0.51 4.01 3.67 2pnjA1 GLY 78 H -0.52 0.47 0.16 -0.55 8.43 7.99 2pnjA1 GLY 78 HA2 -0.92 0.16 0.45 -0.51 4.01 3.18 2pnjA1 GLY 78 HA3 -0.30 -0.05 0.25 -0.51 4.01 3.40 2pnjA1 PRO 79 HA -0.29 0.04 0.32 -0.51 4.44 4.00 2pnjA1 PRO 79 HB2 -0.60 0.09 -0.05 -0.04 2.28 1.68 2pnjA1 PRO 79 HB3 -0.29 -0.02 -0.24 -0.04 2.02 1.43 2pnjA1 PRO 79 HG2 -0.77 0.06 0.01 -0.04 2.03 1.28 2pnjA1 PRO 79 HG3 -0.59 0.11 0.01 -0.04 2.03 1.52 2pnjA1 PRO 79 HD2 -1.00 0.06 0.12 -0.04 3.68 2.83 2pnjA1 PRO 79 HD3 -1.51 0.15 0.18 -0.04 3.65 2.43 2pnjA1 GLU 80 H -0.12 0.13 0.24 -0.55 8.60 8.30 2pnjA1 GLU 80 HA -0.09 0.16 0.62 -0.75 4.29 4.22 2pnjA1 GLU 80 HB2 -0.02 0.01 0.18 -0.04 2.09 2.21 2pnjA1 GLU 80 HB3 -0.02 -0.03 0.09 -0.04 1.99 1.99 2pnjA1 GLU 80 HG2 -0.03 0.05 0.05 -0.04 2.34 2.37 2pnjA1 GLU 80 HG3 -0.01 -0.03 0.09 -0.04 2.34 2.35 2pnjA1 THR 81 H -0.11 0.03 0.01 -0.55 8.28 7.66 2pnjA1 THR 81 HA -0.05 0.53 0.89 -0.75 4.39 5.01 2pnjA1 THR 81 HB -0.02 0.05 0.18 -0.04 4.32 4.49 2pnjA1 THR 81 HG23 -0.02 0.04 -0.19 -0.04 1.22 1.00 2pnjA1 LEU 82 H -0.02 0.31 0.21 -0.55 8.37 8.33 2pnjA1 LEU 82 HA -0.04 0.08 0.47 -0.75 4.35 4.10 2pnjA1 LEU 82 HB2 0.00 -0.00 0.15 -0.04 1.64 1.75 2pnjA1 LEU 82 HB3 0.01 0.01 0.05 -0.04 1.64 1.67 2pnjA1 LEU 82 HG 0.01 0.09 0.11 -0.04 1.64 1.81 2pnjA1 LEU 82 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 2pnjA1 LEU 82 HD23 0.05 -0.01 -0.09 -0.04 0.89 0.79 2pnjA1 GLY 83 H -0.01 0.13 -0.13 -0.55 8.43 7.88 2pnjA1 GLY 83 HA2 0.01 0.13 0.36 -0.51 4.01 4.00 2pnjA1 GLY 83 HA3 0.01 0.09 0.29 -0.51 4.01 3.88 2pnjA1 ASP 84 H -0.03 0.32 -0.62 -0.55 8.40 7.52 2pnjA1 ASP 84 HA 0.04 0.15 0.51 -0.75 4.63 4.58 2pnjA1 ASP 84 HB2 -0.09 0.14 0.12 -0.04 2.71 2.84 2pnjA1 ASP 84 HB3 -0.04 -0.03 0.14 -0.04 2.70 2.73 2pnjA1 VAL 85 H 0.00 0.43 -0.25 -0.55 8.24 7.87 2pnjA1 VAL 85 HA 0.04 0.03 0.38 -0.75 4.13 3.83 2pnjA1 VAL 85 HB 0.04 0.17 0.17 -0.04 2.12 2.46 2pnjA1 VAL 85 HG13 0.10 -0.00 -0.10 -0.04 0.97 0.93 2pnjA1 VAL 85 HG23 -0.12 0.00 0.02 -0.04 0.95 0.81 2pnjA1 HIS 86 H 0.15 0.21 -0.11 -0.55 8.41 8.12 2pnjA1 HIS 86 HA 0.03 0.14 0.34 -0.75 4.63 4.38 2pnjA1 HIS 86 HB2 0.02 0.05 0.09 -0.04 3.26 3.38 2pnjA1 HIS 86 HB3 0.03 0.02 0.11 -0.04 3.20 3.32 2pnjA1 HIS 86 HD2 0.02 0.04 -0.12 -0.04 6.97 6.87 2pnjA1 HIS 86 HE1 0.04 0.02 -0.07 -0.04 7.75 7.69 2pnjA1 ASP 87 H 0.18 0.14 -0.16 -0.55 8.40 8.02 2pnjA1 ASP 87 HA 0.03 0.07 0.45 -0.75 4.63 4.42 2pnjA1 ASP 87 HB2 0.12 0.02 0.07 -0.04 2.71 2.87 2pnjA1 ASP 87 HB3 0.08 0.03 0.04 -0.04 2.70 2.81 2pnjA1 PHE 88 H 0.14 0.23 -0.42 -0.55 8.34 7.73 2pnjA1 PHE 88 HA -0.06 0.29 0.61 -0.75 4.62 4.70 2pnjA1 PHE 88 HB2 -0.08 -0.04 0.08 -0.04 3.15 3.06 2pnjA1 PHE 88 HB3 -0.11 0.09 0.23 -0.04 3.06 3.24 2pnjA1 PHE 88 HD2 -0.05 0.05 -0.08 -0.04 7.28 7.17 2pnjA1 PHE 88 HE2 0.04 0.00 -0.11 -0.04 7.38 7.28 2pnjA1 PHE 88 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.24 2pnjA1 LEU 89 H -0.15 0.55 0.05 -0.55 8.37 8.27 2pnjA1 LEU 89 HA -0.95 -0.00 0.46 -0.75 4.35 3.10 2pnjA1 LEU 89 HB2 -0.21 0.10 0.19 -0.04 1.64 1.69 2pnjA1 LEU 89 HB3 -0.33 -0.03 0.04 -0.04 1.64 1.28 2pnjA1 LEU 89 HG -0.06 0.11 0.10 -0.04 1.64 1.76 2pnjA1 LEU 89 HD13 0.04 0.00 -0.09 -0.04 0.93 0.84 2pnjA1 LEU 89 HD23 -0.34 -0.02 -0.02 -0.04 0.89 0.47 2pnjA1 LEU 90 H -0.31 0.69 -0.01 -0.55 8.37 8.20 2pnjA1 LEU 90 HA -0.07 0.01 0.31 -0.75 4.35 3.84 2pnjA1 LEU 90 HB2 -0.31 0.03 0.06 -0.04 1.64 1.37 2pnjA1 LEU 90 HB3 -0.10 0.02 0.10 -0.04 1.64 1.63 2pnjA1 LEU 90 HG 0.01 0.02 -0.23 -0.04 1.64 1.39 2pnjA1 LEU 90 HD13 0.04 -0.01 -0.12 -0.04 0.93 0.79 2pnjA1 LEU 90 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.93 2pnjA1 ARG 91 H -0.13 0.53 -0.17 -0.55 8.46 8.14 2pnjA1 ARG 91 HA -0.01 0.00 0.49 -0.75 4.34 4.07 2pnjA1 ARG 91 HB2 0.04 0.19 0.21 -0.04 1.90 2.30 2pnjA1 ARG 91 HB3 0.24 -0.05 0.04 -0.04 1.80 1.99 2pnjA1 ARG 91 HG2 0.05 -0.06 0.05 -0.04 1.67 1.66 2pnjA1 ARG 91 HG3 0.02 0.04 0.10 -0.04 1.67 1.78 2pnjA1 ARG 91 HD2 0.08 0.28 0.00 -0.04 3.22 3.54 2pnjA1 ARG 91 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.16 2pnjA1 LEU 92 H -0.59 0.45 -0.16 -0.55 8.37 7.52 2pnjA1 LEU 92 HA -0.96 -0.01 0.51 -0.75 4.35 3.15 2pnjA1 LEU 92 HB2 -1.10 0.14 0.22 -0.04 1.64 0.86 2pnjA1 LEU 92 HB3 -0.85 -0.04 -0.04 -0.04 1.64 0.67 2pnjA1 LEU 92 HG -1.66 -0.01 0.03 -0.04 1.64 -0.04 2pnjA1 LEU 92 HD13 -1.41 0.01 -0.12 -0.04 0.93 -0.64 2pnjA1 LEU 92 HD23 -0.63 -0.02 0.01 -0.04 0.89 0.21 2pnjA1 PHE 93 H -0.50 0.66 -0.02 -0.55 8.34 7.93 2pnjA1 PHE 93 HA -0.11 0.06 0.48 -0.75 4.62 4.30 2pnjA1 PHE 93 HB2 -0.11 0.07 0.07 -0.04 3.15 3.14 2pnjA1 PHE 93 HB3 -0.07 -0.08 0.10 -0.04 3.06 2.98 2pnjA1 PHE 93 HD2 -0.12 0.03 -0.13 -0.04 7.28 7.01 2pnjA1 PHE 93 HE2 -0.11 -0.01 -0.15 -0.04 7.38 7.06 2pnjA1 PHE 93 HZ -0.09 -0.03 -0.06 -0.04 7.32 7.09 2pnjA1 LEU 94 H -0.02 0.31 -0.47 -0.55 8.37 7.64 2pnjA1 LEU 94 HA 0.05 0.07 0.66 -0.75 4.35 4.38 2pnjA1 LEU 94 HB2 0.03 0.09 0.09 -0.04 1.64 1.80 2pnjA1 LEU 94 HB3 0.03 -0.09 0.10 -0.04 1.64 1.64 2pnjA1 LEU 94 HG 0.03 0.22 -0.03 -0.04 1.64 1.82 2pnjA1 LEU 94 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.83 2pnjA1 LEU 94 HD23 0.04 -0.01 -0.04 -0.04 0.89 0.84 2pnjA1 ASP 95 H 0.01 0.40 -0.32 -0.55 8.40 7.94 2pnjA1 ASP 95 HA 0.06 0.02 0.54 -0.75 4.63 4.48 2pnjA1 ASP 95 HB2 0.18 0.19 0.17 -0.04 2.71 3.21 2pnjA1 ASP 95 HB3 0.06 0.09 0.28 -0.04 2.70 3.09 2pnjA1 ARG 96 H 0.03 0.20 0.26 -0.55 8.46 8.40 2pnjA1 ARG 96 HA 0.02 0.57 0.62 -0.75 4.34 4.80 2pnjA1 ARG 96 HB2 0.02 -0.04 0.01 -0.04 1.90 1.85 2pnjA1 ARG 96 HB3 0.02 0.00 0.12 -0.04 1.80 1.90 2pnjA1 ARG 96 HG2 0.03 0.03 0.22 -0.04 1.67 1.90 2pnjA1 ARG 96 HG3 0.02 -0.02 0.09 -0.04 1.67 1.71 2pnjA1 ARG 96 HD2 0.02 -0.07 0.07 -0.04 3.22 3.20 2pnjA1 ARG 96 HD3 0.02 0.08 0.07 -0.04 3.22 3.35 2pnjA1 ASP 97 H 0.03 0.09 -0.14 -0.55 8.40 7.84 2pnjA1 ASP 97 HA 0.01 0.06 0.44 -0.75 4.63 4.38 2pnjA1 ASP 97 HB2 0.03 0.01 0.01 -0.04 2.71 2.71 2pnjA1 ASP 97 HB3 0.00 0.00 -0.01 -0.04 2.70 2.66 2pnjA1 LEU 98 H 0.03 0.22 -0.43 -0.55 8.37 7.64 2pnjA1 LEU 98 HA -0.02 0.03 0.57 -0.75 4.35 4.17 2pnjA1 LEU 98 HB2 0.04 -0.07 0.12 -0.04 1.64 1.69 2pnjA1 LEU 98 HB3 -0.00 0.15 0.03 -0.04 1.64 1.79 2pnjA1 LEU 98 HG -0.02 -0.04 0.06 -0.04 1.64 1.60 2pnjA1 LEU 98 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 2pnjA1 LEU 98 HD23 -0.10 -0.00 0.04 -0.04 0.89 0.79 2pnjA1 MET 99 H 0.01 0.23 -0.12 -0.55 8.47 8.04 2pnjA1 MET 99 HA 0.00 0.06 0.74 -0.75 4.52 4.57 2pnjA1 MET 99 HB2 0.04 -0.07 -0.35 -0.04 2.15 1.72 2pnjA1 MET 99 HB3 0.05 0.09 -0.06 -0.04 2.03 2.06 2pnjA1 MET 99 HG2 0.03 -0.01 -0.22 -0.04 2.63 2.40 2pnjA1 MET 99 HG3 0.05 -0.00 -0.09 -0.04 2.56 2.47 2pnjA1 MET 99 HE3 0.16 -0.00 -0.12 -0.04 2.10 2.10 2pnjA1 THR 100 H 0.00 0.18 0.14 -0.55 8.28 8.05 2pnjA1 THR 100 HA 0.01 0.19 0.99 -0.75 4.39 4.83 2pnjA1 THR 100 HB -0.00 -0.01 0.03 -0.04 4.32 4.29 2pnjA1 THR 100 HG23 0.01 0.01 0.07 -0.04 1.22 1.26 2pnjA1 LEU 101 H 0.01 0.19 0.10 -0.55 8.37 8.12 2pnjA1 LEU 101 HA -0.01 0.24 0.93 -0.75 4.35 4.76 2pnjA1 LEU 101 HB2 -0.00 -0.09 -0.03 -0.04 1.64 1.48 2pnjA1 LEU 101 HB3 -0.02 0.08 0.03 -0.04 1.64 1.69 2pnjA1 LEU 101 HG 0.01 -0.02 -0.31 -0.04 1.64 1.27 2pnjA1 LEU 101 HD13 -0.06 0.01 -0.06 -0.04 0.93 0.78 2pnjA1 LEU 101 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.72 2pnjA1 PRO 102 HA -0.00 0.04 0.64 -0.51 4.44 4.61 2pnjA1 PRO 102 HB2 -0.01 0.03 -0.02 -0.04 2.28 2.25 2pnjA1 PRO 102 HB3 -0.00 0.05 0.12 -0.04 2.02 2.14 2pnjA1 PRO 102 HG2 -0.01 0.02 0.08 -0.04 2.03 2.09 2pnjA1 PRO 102 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 2pnjA1 PRO 102 HD2 -0.01 0.10 0.25 -0.04 3.68 3.98 2pnjA1 PRO 102 HD3 -0.00 0.18 0.13 -0.04 3.65 3.91 2pnjA1 ILE 103 H -0.00 0.15 0.16 -0.55 8.25 8.01 2pnjA1 ILE 103 HA 0.00 0.02 0.36 -0.75 4.18 3.81 2pnjA1 ILE 103 HB -0.01 -0.06 0.19 -0.04 1.89 1.97 2pnjA1 ILE 103 HG12 -0.01 -0.02 -0.28 -0.04 1.49 1.14 2pnjA1 ILE 103 HG13 -0.01 0.26 -0.23 -0.04 1.21 1.19 2pnjA1 ILE 103 HG23 -0.01 0.02 0.06 -0.04 0.93 0.96 2pnjA1 ILE 103 HD13 -0.03 0.00 -0.03 -0.04 0.88 0.78 2pnjA1 GLN 104 H 0.01 0.20 -0.11 -0.55 8.47 8.02 2pnjA1 GLN 104 HA 0.01 0.10 0.07 -0.75 4.36 3.79 2pnjA1 GLN 104 HB2 0.01 0.18 0.13 -0.04 2.15 2.43 2pnjA1 GLN 104 HB3 0.02 -0.03 0.11 -0.04 2.02 2.07 2pnjA1 GLN 104 HG2 0.03 0.03 -0.05 -0.04 2.40 2.37 2pnjA1 GLN 104 HG3 0.03 -0.03 0.07 -0.04 2.39 2.41 2pnjA1 GLN 104 HE21 0.04 0.34 -0.21 -0.04 6.97 7.09 2pnjA1 GLN 104 HE22 0.06 0.63 0.01 -0.04 7.69 8.35 2pnjA1 ASN 105 H 0.02 0.08 -0.10 -0.55 8.53 7.98 2pnjA1 ASN 105 HA 0.03 0.12 0.46 -0.75 4.76 4.62 2pnjA1 ASN 105 HB2 0.02 -0.03 0.01 -0.04 2.88 2.83 2pnjA1 ASN 105 HB3 0.02 0.05 0.05 -0.04 2.79 2.87 2pnjA1 ASN 105 HD21 0.02 0.03 0.03 -0.04 7.03 7.07 2pnjA1 ASN 105 HD22 0.02 0.01 0.02 -0.04 7.74 7.74 2pnjA1 LYS 106 H 0.02 0.32 -0.28 -0.55 8.42 7.92 2pnjA1 LYS 106 HA 0.03 0.13 0.72 -0.75 4.32 4.44 2pnjA1 LYS 106 HB2 -0.00 0.16 0.17 -0.04 1.87 2.15 2pnjA1 LYS 106 HB3 -0.02 -0.01 0.02 -0.04 1.79 1.74 2pnjA1 LYS 106 HG2 0.00 -0.07 -0.10 -0.04 1.46 1.25 2pnjA1 LYS 106 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.41 2pnjA1 LEU 107 H 0.02 0.47 0.09 -0.55 8.37 8.41 2pnjA1 LEU 107 HA 0.12 0.04 0.53 -0.75 4.35 4.29 2pnjA1 LEU 107 HB2 0.01 0.09 0.02 -0.04 1.64 1.73 2pnjA1 LEU 107 HB3 0.02 -0.07 -0.01 -0.04 1.64 1.54 2pnjA1 LEU 107 HG -0.00 0.08 0.02 -0.04 1.64 1.70 2pnjA1 LEU 107 HD13 0.00 0.03 -0.02 -0.04 0.93 0.90 2pnjA1 LEU 107 HD23 0.02 -0.02 -0.07 -0.04 0.89 0.78 2pnjA1 ALA 108 H 0.04 0.79 0.05 -0.55 8.40 8.73 2pnjA1 ALA 108 HA 0.02 -0.01 0.37 -0.75 4.34 3.96 2pnjA1 ALA 108 HB3 0.08 0.04 -0.07 -0.04 1.41 1.42 2pnjA1 PRO 109 HA 0.08 -0.00 0.38 -0.51 4.44 4.39 2pnjA1 PRO 109 HB2 0.13 0.09 -0.07 -0.04 2.28 2.38 2pnjA1 PRO 109 HB3 0.13 -0.02 0.05 -0.04 2.02 2.14 2pnjA1 PRO 109 HG2 0.07 0.18 0.06 -0.04 2.03 2.30 2pnjA1 PRO 109 HG3 0.08 -0.01 0.04 -0.04 2.03 2.09 2pnjA1 PRO 109 HD2 0.08 0.08 -0.68 -0.04 3.68 3.12 2pnjA1 PRO 109 HD3 0.06 0.10 -0.01 -0.04 3.65 3.76 2pnjA1 PHE 110 H 0.18 0.27 -0.58 -0.55 8.34 7.65 2pnjA1 PHE 110 HA 0.03 0.03 0.45 -0.75 4.62 4.38 2pnjA1 PHE 110 HB2 0.00 0.06 0.09 -0.04 3.15 3.26 2pnjA1 PHE 110 HB3 -0.03 0.06 0.20 -0.04 3.06 3.25 2pnjA1 PHE 110 HD2 -0.02 0.01 -0.02 -0.04 7.28 7.21 2pnjA1 PHE 110 HE2 -0.01 -0.00 -0.03 -0.04 7.38 7.29 2pnjA1 PHE 110 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 2pnjA1 ILE 111 H -0.03 0.87 0.16 -0.55 8.25 8.70 2pnjA1 ILE 111 HA -0.38 0.00 0.56 -0.75 4.18 3.61 2pnjA1 ILE 111 HB -0.64 0.09 0.10 -0.04 1.89 1.40 2pnjA1 ILE 111 HG12 -0.17 -0.05 0.04 -0.04 1.49 1.26 2pnjA1 ILE 111 HG13 -0.08 0.19 0.12 -0.04 1.21 1.41 2pnjA1 ILE 111 HG23 -0.66 -0.02 -0.03 -0.04 0.93 0.17 2pnjA1 ILE 111 HD13 -0.29 -0.01 -0.06 -0.04 0.88 0.48 2pnjA1 ALA 112 H 0.02 0.59 -0.34 -0.55 8.40 8.12 2pnjA1 ALA 112 HA 0.19 -0.04 0.24 -0.75 4.34 3.98 2pnjA1 ALA 112 HB3 -0.11 0.04 0.01 -0.04 1.41 1.30 2pnjA1 LYS 113 H 0.01 0.50 -0.12 -0.55 8.42 8.26 2pnjA1 LYS 113 HA 0.17 -0.02 0.56 -0.75 4.32 4.28 2pnjA1 ARG 114 H -0.24 0.50 -0.16 -0.55 8.46 8.00 2pnjA1 ARG 114 HA -0.12 0.06 0.54 -0.75 4.34 4.07 2pnjA1 ARG 114 HB2 -0.36 0.09 0.18 -0.04 1.90 1.77 2pnjA1 ARG 114 HB3 -0.20 -0.06 0.04 -0.04 1.80 1.54 2pnjA1 ARG 114 HG2 -0.95 0.15 0.06 -0.04 1.67 0.88 2pnjA1 ARG 114 HG3 -0.57 -0.04 0.01 -0.04 1.67 1.02 2pnjA1 ARG 114 HD2 -0.15 -0.00 -0.05 -0.04 3.22 2.98 2pnjA1 ARG 114 HD3 -0.12 -0.02 -0.00 -0.04 3.22 3.04 2pnjA1 LEU 115 H -0.04 0.51 -0.15 -0.55 8.37 8.15 2pnjA1 LEU 115 HA -0.01 0.09 0.61 -0.75 4.35 4.29 2pnjA1 LEU 115 HB2 0.12 0.12 0.06 -0.04 1.64 1.90 2pnjA1 LEU 115 HB3 0.07 -0.13 0.04 -0.04 1.64 1.59 2pnjA1 LEU 115 HG -0.01 0.09 0.00 -0.04 1.64 1.68 2pnjA1 LEU 115 HD13 0.23 -0.02 -0.02 -0.04 0.93 1.08 2pnjA1 LEU 115 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.81 2pnjA1 THR 116 H 0.03 0.33 -0.39 -0.55 8.28 7.70 2pnjA1 THR 116 HA 0.06 -0.07 0.24 -0.75 4.39 3.86 2pnjA1 THR 116 HB 0.08 0.20 0.18 -0.04 4.32 4.74 2pnjA1 THR 116 HG23 0.09 -0.05 -0.08 -0.04 1.22 1.14 2pnjA1 PRO 117 HA 0.02 0.02 0.51 -0.51 4.44 4.48 2pnjA1 PRO 117 HB2 0.00 0.05 0.03 -0.04 2.28 2.32 2pnjA1 PRO 117 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2pnjA1 PRO 117 HG2 0.00 0.10 0.07 -0.04 2.03 2.16 2pnjA1 PRO 117 HG3 0.01 0.00 0.08 -0.04 2.03 2.09 2pnjA1 PRO 117 HD2 0.00 0.27 -0.17 -0.04 3.68 3.74 2pnjA1 PRO 117 HD3 0.03 0.19 0.14 -0.04 3.65 3.97 2pnjA1 LYS 118 H 0.01 0.30 -0.26 -0.55 8.42 7.91 2pnjA1 LYS 118 HA -0.01 0.06 0.35 -0.75 4.32 3.96 2pnjA1 ILE 119 H 0.03 0.51 -0.05 -0.55 8.25 8.20 2pnjA1 ILE 119 HA -0.02 0.02 0.58 -0.75 4.18 4.01 2pnjA1 ILE 119 HB 0.10 0.09 0.08 -0.04 1.89 2.13 2pnjA1 ILE 119 HG12 0.06 0.23 0.06 -0.04 1.49 1.79 2pnjA1 ILE 119 HG13 0.10 -0.02 -0.01 -0.04 1.21 1.23 2pnjA1 ILE 119 HG23 0.29 -0.03 -0.06 -0.04 0.93 1.10 2pnjA1 ILE 119 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 2pnjA1 GLN 120 H 0.06 0.77 0.04 -0.55 8.47 8.79 2pnjA1 GLN 120 HA 0.12 -0.05 0.49 -0.75 4.36 4.16 2pnjA1 GLN 120 HB2 0.04 0.17 0.20 -0.04 2.15 2.52 2pnjA1 GLN 120 HB3 0.03 -0.04 -0.02 -0.04 2.02 1.96 2pnjA1 GLN 120 HG2 0.03 -0.06 0.16 -0.04 2.40 2.49 2pnjA1 GLN 120 HG3 0.05 -0.01 0.11 -0.04 2.39 2.50 2pnjA1 GLN 120 HE21 0.03 -0.03 -0.05 -0.04 6.97 6.88 2pnjA1 GLN 120 HE22 0.03 0.43 0.05 -0.04 7.69 8.16 2pnjA1 GLU 121 H 0.00 0.58 -0.23 -0.55 8.60 8.41 2pnjA1 GLU 121 HA -0.01 -0.00 0.43 -0.75 4.29 3.95 2pnjA1 GLU 121 HB2 -0.01 0.06 0.13 -0.04 2.09 2.23 2pnjA1 GLU 121 HB3 -0.04 0.18 0.18 -0.04 1.99 2.27 2pnjA1 GLU 121 HG2 -0.01 -0.00 0.00 -0.04 2.34 2.29 2pnjA1 GLU 121 HG3 -0.04 -0.02 -0.15 -0.04 2.34 2.09 2pnjA1 GLN 122 H -0.18 0.38 -0.20 -0.55 8.47 7.93 2pnjA1 GLN 122 HA -0.67 0.05 0.44 -0.75 4.36 3.43 2pnjA1 GLN 122 HB2 -0.49 0.10 0.13 -0.04 2.15 1.85 2pnjA1 GLN 122 HB3 -1.10 -0.12 0.02 -0.04 2.02 0.78 2pnjA1 GLN 122 HG2 -0.82 -0.02 0.05 -0.04 2.40 1.57 2pnjA1 GLN 122 HG3 -0.30 0.35 0.19 -0.04 2.39 2.59 2pnjA1 GLN 122 HE21 -0.05 -0.03 -0.03 -0.04 6.97 6.82 2pnjA1 GLN 122 HE22 -0.11 0.05 -0.02 -0.04 7.69 7.57 2pnjA1 TYR 123 H -0.03 0.48 -0.14 -0.55 8.29 8.05 2pnjA1 TYR 123 HA -0.06 0.01 0.47 -0.75 4.56 4.23 2pnjA1 TYR 123 HB2 -0.05 0.14 0.01 -0.04 3.06 3.12 2pnjA1 TYR 123 HB3 -0.04 -0.06 -0.37 -0.04 2.98 2.47 2pnjA1 TYR 123 HD2 -0.06 0.17 -0.21 -0.04 7.15 7.01 2pnjA1 TYR 123 HE2 -0.05 -0.06 -0.06 -0.04 6.85 6.64 2pnjA1 ARG 124 H 0.03 0.61 -0.16 -0.55 8.46 8.39 2pnjA1 ARG 124 HA 0.04 -0.03 0.51 -0.75 4.34 4.10 2pnjA1 ARG 124 HB2 0.03 0.00 0.08 -0.04 1.90 1.96 2pnjA1 ARG 124 HB3 0.01 0.17 0.14 -0.04 1.80 2.08 2pnjA1 ARG 124 HG2 0.02 0.01 -0.04 -0.04 1.67 1.62 2pnjA1 ARG 124 HG3 0.02 -0.04 0.03 -0.04 1.67 1.64 2pnjA1 ARG 124 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2pnjA1 ARG 124 HD3 0.01 -0.03 -0.02 -0.04 3.22 3.14 2pnjA1 ARG 125 H -0.03 0.38 -0.29 -0.55 8.46 7.96 2pnjA1 ARG 125 HA 0.04 0.07 0.42 -0.75 4.34 4.11 2pnjA1 ARG 125 HB2 0.16 0.05 0.11 -0.04 1.90 2.19 2pnjA1 ARG 125 HB3 0.13 -0.03 0.12 -0.04 1.80 1.98 2pnjA1 ARG 125 HG2 0.01 0.27 0.08 -0.04 1.67 1.99 2pnjA1 ARG 125 HG3 0.15 -0.08 0.00 -0.04 1.67 1.71 2pnjA1 ARG 125 HD2 0.04 0.00 -0.05 -0.04 3.22 3.17 2pnjA1 ARG 125 HD3 0.05 -0.03 -0.02 -0.04 3.22 3.18 2pnjA1 ILE 126 H 0.02 0.16 -0.67 -0.55 8.25 7.21 2pnjA1 ILE 126 HA 0.04 0.26 0.91 -0.75 4.18 4.64 2pnjA1 ILE 126 HB 0.04 -0.05 0.12 -0.04 1.89 1.97 2pnjA1 ILE 126 HG12 -0.10 0.05 0.05 -0.04 1.49 1.46 2pnjA1 ILE 126 HG13 0.07 0.06 -0.07 -0.04 1.21 1.22 2pnjA1 ILE 126 HG23 0.06 0.01 -0.29 -0.04 0.93 0.67 2pnjA1 ILE 126 HD13 0.05 -0.07 -0.12 -0.04 0.88 0.71 2pnjA1 GLY 127 H 0.04 0.42 -0.22 -0.55 8.43 8.12 2pnjA1 GLY 127 HA2 0.03 0.02 0.31 -0.51 4.01 3.86 2pnjA1 GLY 127 HA3 0.04 0.16 0.74 -0.51 4.01 4.43 2pnjA1 GLY 128 H 0.07 0.53 -0.00 -0.55 8.43 8.48 2pnjA1 GLY 128 HA2 0.05 -0.08 0.10 -0.51 4.01 3.58 2pnjA1 GLY 128 HA3 0.03 0.18 0.65 -0.51 4.01 4.35 2pnjA1 GLY 129 H 0.11 0.29 -0.08 -0.55 8.43 8.21 2pnjA1 GLY 129 HA2 -0.03 -0.05 0.12 -0.51 4.01 3.54 2pnjA1 GLY 129 HA3 -0.01 0.41 0.21 -0.51 4.01 4.10 2pnjA1 SER 130 H -0.10 0.66 0.18 -0.55 8.46 8.65 2pnjA1 SER 130 HA 0.17 0.13 0.73 -0.75 4.49 4.77 2pnjA1 SER 130 HB2 0.11 -0.00 -0.02 -0.04 3.95 4.00 2pnjA1 SER 130 HB3 -0.09 0.09 -0.18 -0.04 3.93 3.71 2pnjA1 PRO 131 HA -0.02 0.17 0.65 -0.51 4.44 4.73 2pnjA1 PRO 131 HB2 0.11 -0.05 0.09 -0.04 2.28 2.39 2pnjA1 PRO 131 HB3 0.06 0.14 0.07 -0.04 2.02 2.25 2pnjA1 PRO 131 HG2 0.36 0.12 -0.15 -0.04 2.03 2.32 2pnjA1 PRO 131 HG3 0.27 0.08 -0.03 -0.04 2.03 2.31 2pnjA1 PRO 131 HD2 0.18 -0.05 0.12 -0.04 3.68 3.88 2pnjA1 PRO 131 HD3 0.14 0.35 0.15 -0.04 3.65 4.25 2pnjA1 ILE 132 H 0.07 0.08 -0.38 -0.55 8.25 7.47 2pnjA1 ILE 132 HA 0.21 0.08 0.28 -0.75 4.18 4.00 2pnjA1 ILE 132 HB 0.02 0.02 0.04 -0.04 1.89 1.93 2pnjA1 ILE 132 HG12 -0.13 -0.10 -0.07 -0.04 1.49 1.14 2pnjA1 ILE 132 HG13 0.16 0.06 -0.21 -0.04 1.21 1.18 2pnjA1 ILE 132 HG23 -0.29 -0.00 -0.06 -0.04 0.93 0.54 2pnjA1 ILE 132 HD13 0.04 0.01 -0.03 -0.04 0.88 0.85 2pnjA1 LYS 133 H 0.07 0.19 -0.22 -0.55 8.42 7.90 2pnjA1 LYS 133 HA 0.40 0.08 0.38 -0.75 4.32 4.42 2pnjA1 LYS 133 HB2 0.23 0.02 0.08 -0.04 1.87 2.16 2pnjA1 LYS 133 HB3 0.08 0.03 0.03 -0.04 1.79 1.89 2pnjA1 LYS 133 HG2 0.10 0.02 -0.13 -0.04 1.46 1.40 2pnjA1 LYS 133 HG3 0.22 -0.01 0.05 -0.04 1.46 1.68 2pnjA1 LYS 133 HD2 0.23 0.10 0.05 -0.04 1.69 2.03 2pnjA1 LYS 133 HD3 0.12 -0.02 0.00 -0.04 1.68 1.74 2pnjA1 LYS 133 HE2 0.05 0.01 -0.03 -0.04 2.99 2.98 2pnjA1 LYS 133 HE3 0.07 -0.01 -0.02 -0.04 2.99 2.99 2pnjA1 ILE 134 H -0.04 0.14 -0.19 -0.55 8.25 7.62 2pnjA1 ILE 134 HA -0.10 0.08 0.48 -0.75 4.18 3.89 2pnjA1 ILE 134 HB -0.37 0.10 0.17 -0.04 1.89 1.74 2pnjA1 ILE 134 HG12 -0.16 0.04 0.04 -0.04 1.49 1.36 2pnjA1 ILE 134 HG13 -0.10 -0.07 0.02 -0.04 1.21 1.02 2pnjA1 ILE 134 HG23 -0.65 0.01 -0.10 -0.04 0.93 0.15 2pnjA1 ILE 134 HD13 -0.15 0.01 0.03 -0.04 0.88 0.73 2pnjA1 TRP 135 H 0.00 0.48 -0.09 -0.55 7.97 7.81 2pnjA1 TRP 135 HA 0.01 0.07 0.35 -0.75 4.62 4.30 2pnjA1 TRP 135 HB2 0.02 0.03 0.05 -0.04 3.23 3.28 2pnjA1 TRP 135 HB3 0.01 0.03 -0.01 -0.04 3.23 3.21 2pnjA1 TRP 135 HD1 0.02 0.03 -0.12 -0.04 7.22 7.11 2pnjA1 TRP 135 HE1 0.02 0.02 0.02 -0.04 10.20 10.22 2pnjA1 TRP 135 HE3 0.02 0.05 -0.14 -0.04 7.59 7.48 2pnjA1 TRP 135 HZ2 0.02 0.06 0.01 -0.04 7.44 7.48 2pnjA1 TRP 135 HZ3 0.02 0.05 -0.00 -0.04 7.13 7.16 2pnjA1 TRP 135 HH2 0.01 0.07 0.00 -0.04 7.19 7.24 2pnjA1 THR 136 H 0.21 0.54 -0.16 -0.55 8.28 8.32 2pnjA1 THR 136 HA 0.09 0.02 0.42 -0.75 4.39 4.17 2pnjA1 THR 136 HB 0.17 0.06 0.11 -0.04 4.32 4.63 2pnjA1 THR 136 HG23 0.00 -0.01 -0.10 -0.04 1.22 1.07 2pnjA1 SER 137 H 0.04 0.53 -0.21 -0.55 8.46 8.28 2pnjA1 SER 137 HA -0.18 0.02 0.45 -0.75 4.49 4.04 2pnjA1 SER 137 HB2 0.00 0.10 0.19 -0.04 3.95 4.20 2pnjA1 SER 137 HB3 0.06 -0.02 0.02 -0.04 3.93 3.95 2pnjA1 LYS 138 H 0.00 0.54 -0.02 -0.55 8.42 8.39 2pnjA1 LYS 138 HA -0.01 0.03 0.39 -0.75 4.32 3.98 2pnjA1 LYS 138 HB2 0.21 0.05 0.10 -0.04 1.87 2.19 2pnjA1 LYS 138 HB3 0.11 -0.01 0.02 -0.04 1.79 1.88 2pnjA1 LYS 138 HG2 -0.02 -0.02 0.05 -0.04 1.46 1.43 2pnjA1 LYS 138 HG3 -0.08 0.18 0.12 -0.04 1.46 1.64 2pnjA1 LYS 138 HD2 -0.38 -0.06 -0.09 -0.04 1.69 1.12 2pnjA1 LYS 138 HD3 0.14 -0.01 -0.01 -0.04 1.68 1.76 2pnjA1 LYS 138 HE2 -0.29 -0.02 -0.02 -0.04 2.99 2.61 2pnjA1 LYS 138 HE3 -0.07 0.02 -0.00 -0.04 2.99 2.90 2pnjA1 GLN 139 H 0.06 0.51 -0.23 -0.55 8.47 8.27 2pnjA1 GLN 139 HA 0.01 -0.01 0.38 -0.75 4.36 3.99 2pnjA1 GLN 139 HB2 0.04 0.09 0.13 -0.04 2.15 2.37 2pnjA1 GLN 139 HB3 -0.01 -0.06 -0.04 -0.04 2.02 1.86 2pnjA1 GLN 139 HG2 0.39 -0.05 -0.02 -0.04 2.40 2.67 2pnjA1 GLN 139 HG3 0.23 0.02 0.04 -0.04 2.39 2.65 2pnjA1 GLN 139 HE21 -0.04 -0.15 -0.12 -0.04 6.97 6.62 2pnjA1 GLN 139 HE22 0.04 0.48 0.05 -0.04 7.69 8.22 2pnjA1 GLY 140 H -0.32 0.57 -0.16 -0.55 8.43 7.97 2pnjA1 GLY 140 HA2 -0.39 -0.02 0.44 -0.51 4.01 3.53 2pnjA1 GLY 140 HA3 -1.33 0.06 0.32 -0.51 4.01 2.55 2pnjA1 GLU 141 H -0.35 0.73 -0.03 -0.55 8.60 8.40 2pnjA1 GLU 141 HA 0.06 0.00 0.42 -0.75 4.29 4.02 2pnjA1 GLU 141 HB2 -0.04 0.12 0.19 -0.04 2.09 2.32 2pnjA1 GLU 141 HB3 0.01 -0.03 -0.00 -0.04 1.99 1.92 2pnjA1 GLU 141 HG2 0.13 -0.02 0.05 -0.04 2.34 2.46 2pnjA1 GLU 141 HG3 0.10 0.06 0.06 -0.04 2.34 2.52 2pnjA1 GLY 142 H -0.07 0.53 -0.12 -0.55 8.43 8.23 2pnjA1 GLY 142 HA2 -0.02 0.02 0.43 -0.51 4.01 3.92 2pnjA1 GLY 142 HA3 -0.04 0.04 0.30 -0.51 4.01 3.80 2pnjA1 MET 143 H -0.11 0.56 -0.09 -0.55 8.47 8.28 2pnjA1 MET 143 HA -0.11 0.05 0.47 -0.75 4.52 4.18 2pnjA1 MET 143 HB2 -0.15 -0.02 0.14 -0.04 2.15 2.08 2pnjA1 MET 143 HB3 -0.11 0.16 0.19 -0.04 2.03 2.23 2pnjA1 MET 143 HG2 -0.06 0.01 -0.34 -0.04 2.63 2.20 2pnjA1 MET 143 HG3 -0.09 -0.09 -0.24 -0.04 2.56 2.09 2pnjA1 MET 143 HE3 0.06 0.02 -0.05 -0.04 2.10 2.09 2pnjA1 VAL 144 H -0.03 0.51 -0.17 -0.55 8.24 8.00 2pnjA1 VAL 144 HA -0.03 -0.00 0.31 -0.75 4.13 3.65 2pnjA1 VAL 144 HB 0.10 0.13 0.13 -0.04 2.12 2.44 2pnjA1 VAL 144 HG13 0.07 0.00 -0.12 -0.04 0.97 0.87 2pnjA1 VAL 144 HG23 0.14 -0.05 -0.17 -0.04 0.95 0.82 2pnjA1 LYS 145 H -0.01 0.46 -0.07 -0.55 8.42 8.25 2pnjA1 LYS 145 HA 0.00 0.04 0.48 -0.75 4.32 4.08 2pnjA1 LYS 145 HB2 -0.02 0.12 0.17 -0.04 1.87 2.10 2pnjA1 LYS 145 HB3 -0.01 -0.04 -0.03 -0.04 1.79 1.67 2pnjA1 LYS 145 HG2 0.00 -0.02 0.07 -0.04 1.46 1.47 2pnjA1 LYS 145 HG3 0.01 0.16 0.10 -0.04 1.46 1.68 2pnjA1 LEU 146 H -0.05 0.43 -0.24 -0.55 8.37 7.97 2pnjA1 LEU 146 HA -0.05 0.02 0.48 -0.75 4.35 4.05 2pnjA1 LEU 146 HB2 -0.09 0.14 0.17 -0.04 1.64 1.82 2pnjA1 LEU 146 HB3 -0.07 -0.07 0.04 -0.04 1.64 1.50 2pnjA1 LEU 146 HG -0.04 0.15 0.06 -0.04 1.64 1.77 2pnjA1 LEU 146 HD13 -0.06 -0.01 -0.15 -0.04 0.93 0.67 2pnjA1 LEU 146 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.79 2pnjA1 LEU 147 H -0.13 0.50 -0.10 -0.55 8.37 8.09 2pnjA1 LEU 147 HA -0.27 -0.02 0.34 -0.75 4.35 3.65 2pnjA1 LEU 147 HB2 -0.34 0.08 0.11 -0.04 1.64 1.44 2pnjA1 LEU 147 HB3 -1.14 0.02 -0.11 -0.04 1.64 0.37 2pnjA1 LEU 147 HG -0.19 0.01 0.04 -0.04 1.64 1.46 2pnjA1 LEU 147 HD13 -0.20 -0.02 -0.14 -0.04 0.93 0.53 2pnjA1 LEU 147 HD23 -0.23 -0.01 -0.00 -0.04 0.89 0.61 2pnjA1 ASP 148 H -0.02 0.57 -0.06 -0.55 8.40 8.35 2pnjA1 ASP 148 HA 0.24 0.04 0.44 -0.75 4.63 4.60 2pnjA1 ASP 148 HB2 0.03 0.08 0.11 -0.04 2.71 2.89 2pnjA1 ASP 148 HB3 0.05 -0.00 0.03 -0.04 2.70 2.74 2pnjA1 GLU 149 H -0.04 0.28 -0.35 -0.55 8.60 7.95 2pnjA1 GLU 149 HA -0.02 0.06 0.51 -0.75 4.29 4.09 2pnjA1 GLU 149 HB2 -0.04 0.08 0.16 -0.04 2.09 2.25 2pnjA1 GLU 149 HB3 -0.03 -0.06 0.01 -0.04 1.99 1.87 2pnjA1 GLU 149 HG2 -0.02 0.23 0.09 -0.04 2.34 2.61 2pnjA1 GLU 149 HG3 -0.02 -0.08 0.02 -0.04 2.34 2.22 2pnjA1 LEU 150 H -0.12 0.66 0.11 -0.55 8.37 8.47 2pnjA1 LEU 150 HA -0.15 -0.01 0.45 -0.75 4.35 3.88 2pnjA1 LEU 150 HB2 -0.28 0.04 0.10 -0.04 1.64 1.46 2pnjA1 LEU 150 HB3 -0.75 -0.04 -0.06 -0.04 1.64 0.75 2pnjA1 LEU 150 HG -0.10 0.01 0.02 -0.04 1.64 1.53 2pnjA1 LEU 150 HD13 -0.07 -0.03 -0.15 -0.04 0.93 0.64 2pnjA1 LEU 150 HD23 -0.01 -0.01 0.01 -0.04 0.89 0.83 2pnjA1 SER 151 H -0.15 0.69 -0.23 -0.55 8.46 8.23 2pnjA1 SER 151 HA -0.06 0.19 0.96 -0.75 4.49 4.83 2pnjA1 SER 151 HB2 -0.28 -0.03 -0.17 -0.04 3.95 3.43 2pnjA1 SER 151 HB3 -0.03 0.05 0.08 -0.04 3.93 3.99 2pnjA1 PRO 152 HA 0.03 0.15 0.39 -0.51 4.44 4.49 2pnjA1 PRO 152 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.20 2pnjA1 PRO 152 HB3 0.00 0.08 0.11 -0.04 2.02 2.17 2pnjA1 PRO 152 HG2 0.01 -0.07 0.06 -0.04 2.03 1.99 2pnjA1 PRO 152 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 2pnjA1 PRO 152 HD2 -0.01 0.15 0.06 -0.04 3.68 3.83 2pnjA1 PRO 152 HD3 -0.02 0.38 -0.20 -0.04 3.65 3.77 2pnjA1 ASN 153 H 0.02 0.11 -0.24 -0.55 8.53 7.88 2pnjA1 ASN 153 HA -0.01 0.12 0.42 -0.75 4.76 4.53 2pnjA1 ASN 153 HB2 0.02 -0.00 -0.02 -0.04 2.88 2.83 2pnjA1 ASN 153 HB3 -0.00 0.03 0.09 -0.04 2.79 2.86 2pnjA1 ASN 153 HD21 0.01 -0.03 0.00 -0.04 7.03 6.97 2pnjA1 ASN 153 HD22 0.01 0.02 -0.01 -0.04 7.74 7.73 2pnjA1 THR 154 H 0.02 0.36 -0.42 -0.55 8.28 7.70 2pnjA1 THR 154 HA -0.07 0.21 0.85 -0.75 4.39 4.62 2pnjA1 THR 154 HB 0.00 -0.05 0.05 -0.04 4.32 4.28 2pnjA1 THR 154 HG23 0.04 -0.02 -0.18 -0.04 1.22 1.02 2pnjA1 ALA 155 H -0.08 0.20 -0.25 -0.55 8.40 7.71 2pnjA1 ALA 155 HA -0.62 -0.09 0.22 -0.75 4.34 3.09 2pnjA1 ALA 155 HB3 0.01 0.03 0.08 -0.04 1.41 1.49 2pnjA1 PRO 156 HA -0.04 -0.03 0.43 -0.51 4.44 4.29 2pnjA1 PRO 156 HB2 -0.06 -0.19 0.12 -0.04 2.28 2.11 2pnjA1 PRO 156 HB3 -0.04 0.06 -0.03 -0.04 2.02 1.97 2pnjA1 PRO 156 HG2 -0.05 0.23 0.15 -0.04 2.03 2.32 2pnjA1 PRO 156 HG3 -0.03 0.06 -0.04 -0.04 2.03 1.97 2pnjA1 PRO 156 HD2 -0.06 0.23 -0.46 -0.04 3.68 3.36 2pnjA1 PRO 156 HD3 -0.04 0.01 0.02 -0.04 3.65 3.61 2pnjA1 HIS 157 H 0.08 0.10 0.18 -0.55 8.41 8.23 2pnjA1 HIS 157 HA 0.01 0.38 0.97 -0.75 4.63 5.23 2pnjA1 HIS 157 HB2 0.00 -0.07 0.05 -0.04 3.26 3.21 2pnjA1 HIS 157 HB3 0.02 -0.02 0.01 -0.04 3.20 3.17 2pnjA1 HIS 157 HD2 0.00 -0.02 -0.12 -0.04 6.97 6.79 2pnjA1 HIS 157 HE1 -0.04 0.36 -0.20 -0.04 7.75 7.82 2pnjA1 LYS 158 H 0.10 0.67 0.35 -0.55 8.42 8.99 2pnjA1 LYS 158 HA -0.04 0.09 0.77 -0.75 4.32 4.38 2pnjA1 LYS 158 HB2 -0.06 0.06 -0.25 -0.04 1.87 1.58 2pnjA1 LYS 158 HB3 -0.02 -0.01 -0.06 -0.04 1.79 1.66 2pnjA1 LYS 158 HG2 -0.73 0.08 -0.16 -0.04 1.46 0.61 2pnjA1 LYS 158 HG3 -0.30 -0.03 0.07 -0.04 1.46 1.16 2pnjA1 LYS 158 HD2 -0.15 0.04 -0.05 -0.04 1.69 1.49 2pnjA1 LYS 158 HD3 -0.12 0.01 -0.11 -0.04 1.68 1.41 2pnjA1 LYS 158 HE2 -0.79 0.01 -0.07 -0.04 2.99 2.10 2pnjA1 LYS 158 HE3 -0.32 -0.03 -0.02 -0.04 2.99 2.58 2pnjA1 TYR 159 H -0.14 0.14 0.13 -0.55 8.29 7.87 2pnjA1 TYR 159 HA 0.05 0.21 1.10 -0.75 4.56 5.17 2pnjA1 TYR 159 HB2 -0.00 0.06 0.12 -0.04 3.06 3.20 2pnjA1 TYR 159 HB3 -0.02 0.01 0.05 -0.04 2.98 2.98 2pnjA1 TYR 159 HD2 -0.06 0.04 -0.27 -0.04 7.15 6.82 2pnjA1 TYR 159 HE2 -0.06 -0.03 -0.09 -0.04 6.85 6.64 2pnjA1 TYR 160 H 0.33 0.66 0.28 -0.55 8.29 9.00 2pnjA1 TYR 160 HA -0.14 0.15 0.74 -0.75 4.56 4.56 2pnjA1 TYR 160 HB2 0.02 -0.08 -0.09 -0.04 3.06 2.87 2pnjA1 TYR 160 HB3 -0.03 0.01 -0.05 -0.04 2.98 2.87 2pnjA1 TYR 160 HD2 -0.03 -0.04 -0.19 -0.04 7.15 6.85 2pnjA1 TYR 160 HE2 -0.05 0.03 -0.19 -0.04 6.85 6.59 2pnjA1 ILE 161 H 0.03 0.17 0.10 -0.55 8.25 8.00 2pnjA1 ILE 161 HA -0.08 0.20 0.90 -0.75 4.18 4.45 2pnjA1 ILE 161 HB -0.18 -0.01 0.14 -0.04 1.89 1.80 2pnjA1 ILE 161 HG12 -0.00 0.05 -0.13 -0.04 1.49 1.36 2pnjA1 ILE 161 HG13 0.19 -0.01 -0.12 -0.04 1.21 1.23 2pnjA1 ILE 161 HG23 -1.04 -0.00 -0.13 -0.04 0.93 -0.28 2pnjA1 ILE 161 HD13 0.04 -0.02 -0.06 -0.04 0.88 0.80 2pnjA1 GLY 162 H -0.10 0.64 0.07 -0.55 8.43 8.49 2pnjA1 GLY 162 HA2 -0.05 0.20 0.37 -0.51 4.01 4.01 2pnjA1 GLY 162 HA3 -0.00 -0.04 0.22 -0.51 4.01 3.67 2pnjA1 PHE 163 H -0.07 0.92 0.04 -0.55 8.34 8.67 2pnjA1 PHE 163 HA 0.02 0.22 0.79 -0.75 4.62 4.90 2pnjA1 PHE 163 HB2 0.02 0.42 -0.04 -0.04 3.15 3.51 2pnjA1 PHE 163 HB3 0.03 -0.14 -0.05 -0.04 3.06 2.87 2pnjA1 PHE 163 HD2 0.03 0.17 -0.26 -0.04 7.28 7.18 2pnjA1 PHE 163 HE2 0.03 -0.00 -0.10 -0.04 7.38 7.27 2pnjA1 PHE 163 HZ 0.04 -0.03 -0.26 -0.04 7.32 7.03 2pnjA1 ARG 164 H 0.11 0.34 0.33 -0.55 8.46 8.68 2pnjA1 ARG 164 HA -0.16 0.02 0.54 -0.75 4.34 3.98 2pnjA1 ARG 164 HB2 -0.13 -0.02 0.07 -0.04 1.90 1.78 2pnjA1 ARG 164 HB3 -0.49 0.00 0.24 -0.04 1.80 1.52 2pnjA1 ARG 164 HG2 -0.46 -0.02 -0.04 -0.04 1.67 1.12 2pnjA1 ARG 164 HG3 -1.23 0.04 -0.04 -0.04 1.67 0.40 2pnjA1 ARG 164 HD2 -0.20 -0.02 0.06 -0.04 3.22 3.01 2pnjA1 ARG 164 HD3 -0.13 -0.04 -0.14 -0.04 3.22 2.88 2pnjA1 TYR 165 H 0.10 0.32 0.08 -0.55 8.29 8.24 2pnjA1 TYR 165 HA 0.03 0.23 0.80 -0.75 4.56 4.86 2pnjA1 TYR 165 HB2 0.28 0.01 -0.01 -0.04 3.06 3.30 2pnjA1 TYR 165 HB3 0.02 0.08 0.14 -0.04 2.98 3.19 2pnjA1 TYR 165 HD2 0.03 0.01 -0.13 -0.04 7.15 7.02 2pnjA1 TYR 165 HE2 -0.03 0.03 -0.03 -0.04 6.85 6.78 2pnjA1 VAL 166 H 0.14 0.18 -0.07 -0.55 8.24 7.94 2pnjA1 VAL 166 HA -0.03 0.17 0.60 -0.75 4.13 4.12 2pnjA1 VAL 166 HB -0.00 -0.01 0.04 -0.04 2.12 2.10 2pnjA1 VAL 166 HG13 -0.04 -0.01 -0.35 -0.04 0.97 0.53 2pnjA1 VAL 166 HG23 -0.14 0.05 -0.12 -0.04 0.95 0.69 2pnjA1 HIS 167 H -0.11 0.09 0.04 -0.55 8.41 7.89 2pnjA1 HIS 167 HA 0.11 -0.10 0.42 -0.75 4.63 4.30 2pnjA1 HIS 167 HB2 0.07 -0.02 -0.03 -0.04 3.26 3.24 2pnjA1 HIS 167 HB3 0.07 0.08 -0.04 -0.04 3.20 3.26 2pnjA1 HIS 167 HD2 0.05 -0.03 0.02 -0.04 6.97 6.97 2pnjA1 HIS 167 HE1 0.05 0.04 -0.02 -0.04 7.75 7.78 2pnjA1 PRO 168 HA 0.14 -0.08 0.45 -0.51 4.44 4.45 2pnjA1 PRO 168 HB2 -0.01 0.34 0.11 -0.04 2.28 2.68 2pnjA1 PRO 168 HB3 0.05 0.02 0.13 -0.04 2.02 2.18 2pnjA1 PRO 168 HG2 -0.17 -0.05 0.05 -0.04 2.03 1.82 2pnjA1 PRO 168 HG3 -0.01 0.03 0.13 -0.04 2.03 2.14 2pnjA1 PRO 168 HD2 0.20 0.24 0.87 -0.04 3.68 4.95 2pnjA1 PRO 168 HD3 0.12 0.07 0.04 -0.04 3.65 3.83 2pnjA1 LEU 169 H 0.13 0.03 0.15 -0.55 8.37 8.13 2pnjA1 LEU 169 HA 0.05 0.49 0.61 -0.75 4.35 4.75 2pnjA1 LEU 169 HB2 0.05 -0.13 0.08 -0.04 1.64 1.59 2pnjA1 LEU 169 HB3 0.00 0.01 0.05 -0.04 1.64 1.66 2pnjA1 LEU 169 HG -0.14 -0.12 -0.31 -0.04 1.64 1.02 2pnjA1 LEU 169 HD13 -0.05 0.01 -0.07 -0.04 0.93 0.78 2pnjA1 LEU 169 HD23 -0.03 0.07 -0.31 -0.04 0.89 0.58 2pnjA1 THR 170 H -0.01 0.52 0.12 -0.55 8.28 8.35 2pnjA1 THR 170 HA -0.02 0.02 0.32 -0.75 4.39 3.95 2pnjA1 THR 170 HB -0.06 -0.02 -0.01 -0.04 4.32 4.18 2pnjA1 THR 170 HG23 -0.04 0.02 -0.12 -0.04 1.22 1.04 2pnjA1 GLU 171 H -0.05 0.10 -0.22 -0.55 8.60 7.89 2pnjA1 GLU 171 HA -0.37 0.13 0.37 -0.75 4.29 3.66 2pnjA1 GLU 171 HB2 0.02 -0.06 0.03 -0.04 2.09 2.03 2pnjA1 GLU 171 HB3 0.11 0.08 -0.00 -0.04 1.99 2.14 2pnjA1 GLU 171 HG2 0.09 0.07 0.01 -0.04 2.34 2.46 2pnjA1 GLU 171 HG3 0.03 0.08 -0.01 -0.04 2.34 2.40 2pnjA1 GLU 172 H -0.01 0.05 -0.24 -0.55 8.60 7.86 2pnjA1 GLU 172 HA 0.00 0.11 0.52 -0.75 4.29 4.17 2pnjA1 GLU 172 HB2 0.06 0.02 0.13 -0.04 2.09 2.26 2pnjA1 GLU 172 HB3 0.05 0.05 0.02 -0.04 1.99 2.07 2pnjA1 GLU 172 HG2 0.08 0.08 0.02 -0.04 2.34 2.48 2pnjA1 GLU 172 HG3 0.08 -0.06 0.03 -0.04 2.34 2.34 2pnjA1 ALA 173 H -0.03 0.50 -0.12 -0.55 8.40 8.20 2pnjA1 ALA 173 HA 0.03 0.03 0.48 -0.75 4.34 4.13 2pnjA1 ALA 173 HB3 0.01 0.09 -0.04 -0.04 1.41 1.43 2pnjA1 ILE 174 H -0.20 0.44 -0.22 -0.55 8.25 7.72 2pnjA1 ILE 174 HA -0.05 0.03 0.28 -0.75 4.18 3.68 2pnjA1 ILE 174 HB -0.89 0.08 0.07 -0.04 1.89 1.11 2pnjA1 ILE 174 HG12 0.17 -0.04 -0.05 -0.04 1.49 1.52 2pnjA1 ILE 174 HG13 -0.17 0.29 0.03 -0.04 1.21 1.31 2pnjA1 ILE 174 HG23 -0.20 0.00 -0.11 -0.04 0.93 0.59 2pnjA1 ILE 174 HD13 -0.38 -0.01 -0.06 -0.04 0.88 0.39 2pnjA1 GLU 175 H -0.21 0.32 -0.30 -0.55 8.60 7.87 2pnjA1 GLU 175 HA 0.05 0.06 0.46 -0.75 4.29 4.10 2pnjA1 GLU 175 HB2 0.00 0.15 0.17 -0.04 2.09 2.37 2pnjA1 GLU 175 HB3 0.01 0.06 0.06 -0.04 1.99 2.08 2pnjA1 GLU 175 HG2 0.08 -0.01 0.04 -0.04 2.34 2.41 2pnjA1 GLU 175 HG3 0.18 0.01 0.03 -0.04 2.34 2.51 2pnjA1 GLU 176 H -0.03 0.38 -0.25 -0.55 8.60 8.15 2pnjA1 GLU 176 HA 0.03 0.05 0.54 -0.75 4.29 4.16 2pnjA1 GLU 176 HB2 0.05 0.02 0.11 -0.04 2.09 2.23 2pnjA1 GLU 176 HB3 0.12 0.06 0.10 -0.04 1.99 2.23 2pnjA1 GLU 176 HG2 0.11 0.01 -0.01 -0.04 2.34 2.41 2pnjA1 GLU 176 HG3 0.06 -0.03 0.02 -0.04 2.34 2.34 2pnjA1 MET 177 H -0.23 0.53 -0.11 -0.55 8.47 8.12 2pnjA1 MET 177 HA -0.26 0.04 0.31 -0.75 4.52 3.87 2pnjA1 MET 177 HB2 -0.20 0.08 0.03 -0.04 2.15 2.01 2pnjA1 MET 177 HB3 -0.37 0.00 -0.13 -0.04 2.03 1.49 2pnjA1 MET 177 HG2 -2.16 -0.04 -0.12 -0.04 2.63 0.28 2pnjA1 MET 177 HG3 -0.87 0.32 -0.01 -0.04 2.56 1.95 2pnjA1 MET 177 HE3 -0.36 -0.01 -0.17 -0.04 2.10 1.52 2pnjA1 GLU 178 H -0.01 0.48 -0.23 -0.55 8.60 8.29 2pnjA1 GLU 178 HA 0.04 0.06 0.44 -0.75 4.29 4.08 2pnjA1 GLU 178 HB2 0.09 0.09 0.13 -0.04 2.09 2.36 2pnjA1 GLU 178 HB3 0.12 -0.02 -0.02 -0.04 1.99 2.03 2pnjA1 GLU 178 HG2 0.20 -0.04 0.02 -0.04 2.34 2.49 2pnjA1 GLU 178 HG3 0.22 0.02 -0.02 -0.04 2.34 2.52 2pnjA1 ARG 179 H 0.03 0.37 -0.23 -0.55 8.46 8.07 2pnjA1 ARG 179 HA 0.03 0.01 0.41 -0.75 4.34 4.03 2pnjA1 ARG 179 HB2 0.03 0.27 0.27 -0.04 1.90 2.42 2pnjA1 ARG 179 HB3 0.03 0.05 0.03 -0.04 1.80 1.87 2pnjA1 ARG 179 HG2 0.02 -0.03 0.01 -0.04 1.67 1.63 2pnjA1 ARG 179 HG3 0.03 -0.03 0.07 -0.04 1.67 1.69 2pnjA1 ARG 179 HD2 0.03 -0.07 -0.01 -0.04 3.22 3.13 2pnjA1 ARG 179 HD3 0.04 0.04 -0.01 -0.04 3.22 3.25 2pnjA1 ASP 180 H 0.03 0.39 -0.28 -0.55 8.40 7.99 2pnjA1 ASP 180 HA 0.03 0.02 0.47 -0.75 4.63 4.39 2pnjA1 ASP 180 HB2 0.07 0.04 0.01 -0.04 2.71 2.80 2pnjA1 ASP 180 HB3 0.06 0.01 0.02 -0.04 2.70 2.75 2pnjA1 GLY 181 H 0.01 0.28 -0.74 -0.55 8.43 7.43 2pnjA1 GLY 181 HA2 0.00 0.06 0.25 -0.51 4.01 3.82 2pnjA1 GLY 181 HA3 0.00 -0.05 0.23 -0.51 4.01 3.68 2pnjA1 LEU 182 H -0.03 0.16 -0.19 -0.55 8.37 7.76 2pnjA1 LEU 182 HA -0.03 0.24 0.38 -0.75 4.35 4.17 2pnjA1 LEU 182 HB2 -0.12 -0.12 -0.18 -0.04 1.64 1.18 2pnjA1 LEU 182 HB3 -0.08 0.07 -0.12 -0.04 1.64 1.46 2pnjA1 LEU 182 HG -0.00 0.07 -0.16 -0.04 1.64 1.51 2pnjA1 LEU 182 HD13 -0.15 -0.06 -0.12 -0.04 0.93 0.57 2pnjA1 LEU 182 HD23 0.07 0.03 -0.51 -0.04 0.89 0.44 2pnjA1 GLU 183 H -0.06 0.38 0.35 -0.55 8.60 8.73 2pnjA1 GLU 183 HA -0.05 0.11 0.76 -0.75 4.29 4.35 2pnjA1 GLU 183 HB2 -0.05 0.08 0.21 -0.04 2.09 2.29 2pnjA1 GLU 183 HB3 -0.05 -0.08 0.09 -0.04 1.99 1.91 2pnjA1 GLU 183 HG2 -0.03 -0.02 0.08 -0.04 2.34 2.32 2pnjA1 GLU 183 HG3 -0.04 0.09 0.13 -0.04 2.34 2.48 2pnjA1 ARG 184 H -0.09 0.43 0.26 -0.55 8.46 8.51 2pnjA1 ARG 184 HA -0.19 0.11 0.68 -0.75 4.34 4.19 2pnjA1 ARG 184 HB2 -0.08 0.22 0.15 -0.04 1.90 2.14 2pnjA1 ARG 184 HB3 -0.06 -0.01 -0.14 -0.04 1.80 1.55 2pnjA1 ARG 184 HG2 -0.04 -0.03 -0.01 -0.04 1.67 1.54 2pnjA1 ARG 184 HG3 -0.04 -0.05 -0.35 -0.04 1.67 1.18 2pnjA1 ARG 184 HD2 -0.02 0.03 -0.08 -0.04 3.22 3.10 2pnjA1 ARG 184 HD3 0.00 -0.04 -0.10 -0.04 3.22 3.05 2pnjA1 ALA 185 H -0.40 0.80 0.20 -0.55 8.40 8.46 2pnjA1 ALA 185 HA -0.40 0.15 0.82 -0.75 4.34 4.15 2pnjA1 ALA 185 HB3 -1.83 -0.02 -0.12 -0.04 1.41 -0.60 2pnjA1 ILE 186 H -0.07 0.49 0.27 -0.55 8.25 8.39 2pnjA1 ILE 186 HA 0.21 0.25 0.93 -0.75 4.18 4.82 2pnjA1 ILE 186 HB 0.06 -0.06 0.14 -0.04 1.89 1.98 2pnjA1 ILE 186 HG12 0.19 0.09 -0.19 -0.04 1.49 1.54 2pnjA1 ILE 186 HG13 0.05 0.02 -0.35 -0.04 1.21 0.89 2pnjA1 ILE 186 HG23 -0.12 -0.02 -0.35 -0.04 0.93 0.40 2pnjA1 ILE 186 HD13 0.11 -0.01 -0.16 -0.04 0.88 0.78 2pnjA1 ALA 187 H 0.46 0.90 0.36 -0.55 8.40 9.58 2pnjA1 ALA 187 HA 0.42 0.08 0.70 -0.75 4.34 4.79 2pnjA1 ALA 187 HB3 0.41 -0.01 0.10 -0.04 1.41 1.86 2pnjA1 PHE 188 H 0.30 0.97 0.33 -0.55 8.34 9.39 2pnjA1 PHE 188 HA 0.02 0.16 0.89 -0.75 4.62 4.93 2pnjA1 PHE 188 HB2 -0.03 -0.01 -0.18 -0.04 3.15 2.89 2pnjA1 PHE 188 HB3 0.02 0.01 0.01 -0.04 3.06 3.06 2pnjA1 PHE 188 HD2 -0.07 0.06 -0.07 -0.04 7.28 7.16 2pnjA1 PHE 188 HE2 -0.73 -0.01 -0.09 -0.04 7.38 6.51 2pnjA1 PHE 188 HZ -1.12 -0.06 -0.06 -0.04 7.32 6.04 2pnjA1 THR 189 H 0.38 0.40 0.16 -0.55 8.28 8.67 2pnjA1 THR 189 HA 0.18 -0.03 0.57 -0.75 4.39 4.36 2pnjA1 THR 189 HB 0.26 0.02 0.12 -0.04 4.32 4.68 2pnjA1 THR 189 HG23 0.45 0.13 -0.12 -0.04 1.22 1.64 2pnjA1 GLN 190 H 0.02 0.54 0.32 -0.55 8.47 8.81 2pnjA1 GLN 190 HA 0.26 0.21 0.63 -0.75 4.36 4.70 2pnjA1 GLN 190 HB2 -0.15 0.02 0.09 -0.04 2.15 2.07 2pnjA1 GLN 190 HB3 -0.03 -0.10 0.13 -0.04 2.02 1.98 2pnjA1 GLN 190 HG2 -0.09 0.01 -0.09 -0.04 2.40 2.20 2pnjA1 GLN 190 HG3 -0.04 -0.06 -0.11 -0.04 2.39 2.14 2pnjA1 GLN 190 HE21 -1.51 -0.02 -0.18 -0.04 6.97 5.22 2pnjA1 GLN 190 HE22 -0.61 0.29 -0.22 -0.04 7.69 7.11 2pnjA1 TYR 191 H 0.17 0.06 -0.22 -0.55 8.29 7.74 2pnjA1 TYR 191 HA -0.05 0.23 0.87 -0.75 4.56 4.85 2pnjA1 TYR 191 HB2 0.02 -0.07 0.14 -0.04 3.06 3.11 2pnjA1 TYR 191 HB3 0.02 0.15 0.12 -0.04 2.98 3.23 2pnjA1 TYR 191 HD2 0.04 0.12 0.08 -0.04 7.15 7.34 2pnjA1 TYR 191 HE2 0.04 -0.00 -0.01 -0.04 6.85 6.84 2pnjA1 PRO 192 HA -1.64 0.05 0.28 -0.51 4.44 2.62 2pnjA1 PRO 192 HB2 -0.33 0.04 -0.12 -0.04 2.28 1.83 2pnjA1 PRO 192 HB3 -0.90 0.18 -0.12 -0.04 2.02 1.14 2pnjA1 PRO 192 HG2 -0.29 0.08 -0.09 -0.04 2.03 1.70 2pnjA1 PRO 192 HG3 -1.34 0.05 -0.10 -0.04 2.03 0.61 2pnjA1 PRO 192 HD2 -0.13 0.11 0.06 -0.04 3.68 3.68 2pnjA1 PRO 192 HD3 -0.34 0.36 -0.12 -0.04 3.65 3.51 2pnjA1 GLN 193 H 0.01 0.17 -0.34 -0.55 8.47 7.77 2pnjA1 GLN 193 HA 0.08 0.09 0.75 -0.75 4.36 4.51 2pnjA1 GLN 193 HB2 0.15 -0.02 0.01 -0.04 2.15 2.25 2pnjA1 GLN 193 HB3 0.05 0.02 -0.06 -0.04 2.02 1.98 2pnjA1 GLN 193 HG2 -0.08 0.01 -0.38 -0.04 2.40 1.91 2pnjA1 GLN 193 HG3 -0.04 0.02 -0.31 -0.04 2.39 2.02 2pnjA1 GLN 193 HE21 -0.06 0.35 0.18 -0.04 6.97 7.40 2pnjA1 GLN 193 HE22 -0.09 0.05 0.04 -0.04 7.69 7.65 2pnjA1 TYR 194 H 0.26 0.16 0.10 -0.55 8.29 8.26 2pnjA1 TYR 194 HA 0.09 0.04 0.49 -0.75 4.56 4.42 2pnjA1 TYR 194 HB2 0.09 0.15 0.09 -0.04 3.06 3.34 2pnjA1 TYR 194 HB3 0.07 -0.02 0.09 -0.04 2.98 3.08 2pnjA1 TYR 194 HD2 0.06 0.14 -0.14 -0.04 7.15 7.16 2pnjA1 TYR 194 HE2 0.02 0.01 -0.13 -0.04 6.85 6.71 2pnjA1 SER 195 H -0.37 0.12 0.34 -0.55 8.46 8.00 2pnjA1 SER 195 HA -0.04 0.18 0.66 -0.75 4.49 4.53 2pnjA1 SER 195 HB2 -0.48 0.17 0.07 -0.04 3.95 3.67 2pnjA1 SER 195 HB3 -0.46 -0.05 0.15 -0.04 3.93 3.52 2pnjA1 CYS 196 H -0.09 0.26 0.14 -0.55 8.50 8.27 2pnjA1 CYS 196 HA -0.22 0.06 0.57 -0.75 4.58 4.23 2pnjA1 CYS 196 HB2 -0.04 0.06 0.08 -0.04 2.97 3.04 2pnjA1 CYS 196 HB3 -0.00 0.06 0.12 -0.04 2.97 3.11 2pnjA1 SER 197 H -0.23 0.01 -0.29 -0.55 8.46 7.40 2pnjA1 SER 197 HA -0.12 0.25 0.62 -0.75 4.49 4.50 2pnjA1 SER 197 HB2 -0.14 0.09 0.13 -0.04 3.95 3.98 2pnjA1 SER 197 HB3 -0.14 0.08 0.04 -0.04 3.93 3.87 2pnjA1 THR 198 H -0.36 0.16 -0.33 -0.55 8.28 7.21 2pnjA1 THR 198 HA -0.28 0.27 0.96 -0.75 4.39 4.59 2pnjA1 THR 198 HB -1.47 0.02 0.11 -0.04 4.32 2.93 2pnjA1 THR 198 HG23 -0.59 0.02 -0.08 -0.04 1.22 0.53 2pnjA1 THR 199 H -0.34 0.12 0.23 -0.55 8.28 7.74 2pnjA1 THR 199 HA 0.06 0.05 0.45 -0.75 4.39 4.20 2pnjA1 THR 199 HB -0.55 -0.04 0.18 -0.04 4.32 3.86 2pnjA1 THR 199 HG23 0.23 0.08 -0.04 -0.04 1.22 1.45 2pnjA1 GLY 200 H -0.50 0.36 -0.04 -0.55 8.43 7.71 2pnjA1 GLY 200 HA2 0.07 0.07 0.36 -0.51 4.01 3.99 2pnjA1 GLY 200 HA3 -0.10 0.05 0.36 -0.51 4.01 3.81 2pnjA1 SER 201 H -0.10 0.16 -0.39 -0.55 8.46 7.58 2pnjA1 SER 201 HA -0.01 -0.00 0.47 -0.75 4.49 4.19 2pnjA1 SER 201 HB2 -0.03 0.03 0.03 -0.04 3.95 3.93 2pnjA1 SER 201 HB3 -0.06 0.14 -0.12 -0.04 3.93 3.84 2pnjA1 SER 202 H -0.02 0.43 -0.21 -0.55 8.46 8.11 2pnjA1 SER 202 HA -0.01 0.00 0.45 -0.75 4.49 4.18 2pnjA1 SER 202 HB2 0.07 0.07 0.14 -0.04 3.95 4.18 2pnjA1 SER 202 HB3 0.09 0.01 -0.11 -0.04 3.93 3.87 2pnjA1 LEU 203 H 0.06 0.57 -0.08 -0.55 8.37 8.37 2pnjA1 LEU 203 HA 0.15 0.06 0.56 -0.75 4.35 4.37 2pnjA1 LEU 203 HB2 0.14 0.05 0.06 -0.04 1.64 1.85 2pnjA1 LEU 203 HB3 0.26 0.03 0.00 -0.04 1.64 1.90 2pnjA1 LEU 203 HG 0.10 0.22 0.02 -0.04 1.64 1.94 2pnjA1 LEU 203 HD13 0.07 -0.02 -0.07 -0.04 0.93 0.87 2pnjA1 LEU 203 HD23 -0.02 -0.00 -0.08 -0.04 0.89 0.74 2pnjA1 ASN 204 H 0.06 0.64 -0.05 -0.55 8.53 8.64 2pnjA1 ASN 204 HA 0.11 0.01 0.52 -0.75 4.76 4.64 2pnjA1 ASN 204 HB2 0.03 0.12 0.15 -0.04 2.88 3.14 2pnjA1 ASN 204 HB3 0.07 -0.07 -0.00 -0.04 2.79 2.74 2pnjA1 ASN 204 HD21 0.02 -0.07 -0.13 -0.04 7.03 6.81 2pnjA1 ASN 204 HD22 0.02 -0.04 -0.06 -0.04 7.74 7.63 2pnjA1 ALA 205 H 0.00 0.49 -0.23 -0.55 8.40 8.12 2pnjA1 ALA 205 HA -0.03 0.01 0.36 -0.75 4.34 3.93 2pnjA1 ALA 205 HB3 -0.04 0.04 0.06 -0.04 1.41 1.42 2pnjA1 ILE 206 H -0.06 0.33 -0.32 -0.55 8.25 7.65 2pnjA1 ILE 206 HA -0.25 0.02 0.42 -0.75 4.18 3.61 2pnjA1 ILE 206 HB -0.15 0.13 0.14 -0.04 1.89 1.97 2pnjA1 ILE 206 HG12 -0.17 -0.05 -0.05 -0.04 1.49 1.18 2pnjA1 ILE 206 HG13 -0.04 0.19 0.07 -0.04 1.21 1.39 2pnjA1 ILE 206 HG23 -0.86 0.01 -0.14 -0.04 0.93 -0.10 2pnjA1 ILE 206 HD13 0.01 -0.01 -0.05 -0.04 0.88 0.78 2pnjA1 TYR 207 H -0.15 0.49 -0.04 -0.55 8.29 8.04 2pnjA1 TYR 207 HA -1.08 0.08 0.42 -0.75 4.56 3.23 2pnjA1 TYR 207 HB2 -0.40 0.02 0.10 -0.04 3.06 2.74 2pnjA1 TYR 207 HB3 -0.17 0.04 0.17 -0.04 2.98 2.98 2pnjA1 TYR 207 HD2 -0.11 0.03 -0.06 -0.04 7.15 6.96 2pnjA1 TYR 207 HE2 0.01 0.00 -0.09 -0.04 6.85 6.73 2pnjA1 ARG 208 H -0.11 0.58 -0.19 -0.55 8.46 8.18 2pnjA1 ARG 208 HA -0.53 0.04 0.36 -0.75 4.34 3.46 2pnjA1 ARG 208 HB2 -0.06 0.03 0.04 -0.04 1.90 1.87 2pnjA1 ARG 208 HB3 -0.09 -0.04 -0.02 -0.04 1.80 1.60 2pnjA1 ARG 208 HG2 0.04 -0.03 -0.03 -0.04 1.67 1.61 2pnjA1 ARG 208 HG3 0.11 0.18 -0.01 -0.04 1.67 1.91 2pnjA1 ARG 208 HD2 0.00 -0.01 -0.07 -0.04 3.22 3.11 2pnjA1 ARG 208 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 2pnjA1 TYR 209 H -0.14 0.42 -0.34 -0.55 8.29 7.68 2pnjA1 TYR 209 HA -0.21 -0.03 0.52 -0.75 4.56 4.08 2pnjA1 TYR 209 HB2 -0.25 -0.04 0.14 -0.04 3.06 2.87 2pnjA1 TYR 209 HB3 -0.49 0.17 0.20 -0.04 2.98 2.82 2pnjA1 TYR 209 HD2 -0.82 -0.01 -0.04 -0.04 7.15 6.23 2pnjA1 TYR 209 HE2 -0.23 -0.01 -0.07 -0.04 6.85 6.51 2pnjA1 TYR 210 H -0.18 0.40 -0.10 -0.55 8.29 7.86 2pnjA1 TYR 210 HA -0.21 0.07 0.60 -0.75 4.56 4.26 2pnjA1 TYR 210 HB2 -0.20 0.08 0.08 -0.04 3.06 2.98 2pnjA1 TYR 210 HB3 0.00 0.03 -0.17 -0.04 2.98 2.80 2pnjA1 TYR 210 HD2 -0.16 0.08 0.21 -0.04 7.15 7.24 2pnjA1 TYR 210 HE2 -0.05 -0.06 -0.00 -0.04 6.85 6.69 2pnjA1 ASN 211 H -0.34 0.21 -0.35 -0.55 8.53 7.51 2pnjA1 ASN 211 HA -0.15 0.06 0.47 -0.75 4.76 4.39 2pnjA1 ASN 211 HB2 -0.86 0.12 0.05 -0.04 2.88 2.14 2pnjA1 ASN 211 HB3 -0.40 -0.01 0.03 -0.04 2.79 2.37 2pnjA1 ASN 211 HD21 0.01 -0.07 0.02 -0.04 7.03 6.94 2pnjA1 ASN 211 HD22 -0.09 0.07 0.03 -0.04 7.74 7.71 2pnjA1 GLN 212 H -0.24 0.24 -0.62 -0.55 8.47 7.30 2pnjA1 GLN 212 HA -0.12 0.11 0.60 -0.75 4.36 4.20 2pnjA1 PRO 217 HA 0.18 -0.13 0.25 -0.51 4.44 4.23 2pnjA1 PRO 217 HB2 0.08 0.25 0.00 -0.04 2.28 2.57 2pnjA1 PRO 217 HB3 -0.08 -0.09 0.07 -0.04 2.02 1.89 2pnjA1 PRO 217 HG2 -0.18 0.03 0.07 -0.04 2.03 1.92 2pnjA1 PRO 217 HG3 -0.47 -0.05 0.05 -0.04 2.03 1.52 2pnjA1 PRO 217 HD2 -0.15 -0.00 0.07 -0.04 3.68 3.56 2pnjA1 PRO 217 HD3 -0.64 -0.04 0.08 -0.04 3.65 3.02 2pnjA1 THR 218 H 0.18 0.07 0.10 -0.55 8.28 8.08 2pnjA1 THR 218 HA 0.03 0.19 0.82 -0.75 4.39 4.68 2pnjA1 THR 218 HB 0.04 0.03 0.15 -0.04 4.32 4.49 2pnjA1 THR 218 HG23 0.09 -0.02 -0.05 -0.04 1.22 1.20 2pnjA1 MET 219 H 0.06 -0.05 -0.10 -0.55 8.47 7.84 2pnjA1 MET 219 HA -0.07 0.35 0.80 -0.75 4.52 4.85 2pnjA1 MET 219 HB2 -0.36 -0.08 -0.34 -0.04 2.15 1.33 2pnjA1 MET 219 HB3 -0.15 0.33 -0.37 -0.04 2.03 1.80 2pnjA1 MET 219 HG2 0.00 -0.07 -0.23 -0.04 2.63 2.29 2pnjA1 MET 219 HG3 -0.02 -0.10 -0.10 -0.04 2.56 2.30 2pnjA1 MET 219 HE3 0.11 -0.02 -0.13 -0.04 2.10 2.01 2pnjA1 LYS 220 H -0.10 0.64 0.28 -0.55 8.42 8.68 2pnjA1 LYS 220 HA -0.02 0.06 0.72 -0.75 4.32 4.33 2pnjA1 LYS 220 HB2 -0.05 -0.07 0.20 -0.04 1.87 1.91 2pnjA1 LYS 220 HB3 -0.01 0.16 0.10 -0.04 1.79 2.00 2pnjA1 LYS 220 HG2 -0.04 0.14 0.14 -0.04 1.46 1.65 2pnjA1 LYS 220 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.36 2pnjA1 LYS 220 HD2 -0.03 0.08 -0.05 -0.04 1.69 1.66 2pnjA1 LYS 220 HD3 -0.03 -0.04 -0.18 -0.04 1.68 1.39 2pnjA1 LYS 220 HE2 -0.02 -0.05 -0.06 -0.04 2.99 2.82 2pnjA1 LYS 220 HE3 -0.03 0.05 -0.03 -0.04 2.99 2.95 2pnjA1 TRP 221 H 0.16 0.14 0.24 -0.55 7.97 7.96 2pnjA1 TRP 221 HA 0.11 0.33 0.96 -0.75 4.62 5.27 2pnjA1 TRP 221 HB2 -0.21 0.02 0.11 -0.04 3.23 3.12 2pnjA1 TRP 221 HB3 0.18 -0.04 -0.03 -0.04 3.23 3.30 2pnjA1 TRP 221 HD1 -0.10 0.15 -0.02 -0.04 7.22 7.22 2pnjA1 TRP 221 HE1 0.33 -0.05 -0.06 -0.04 10.20 10.38 2pnjA1 TRP 221 HE3 0.39 0.11 -0.06 -0.04 7.59 7.99 2pnjA1 TRP 221 HZ2 0.15 -0.02 -0.08 -0.04 7.44 7.45 2pnjA1 TRP 221 HZ3 0.21 -0.08 -0.24 -0.04 7.13 6.97 2pnjA1 TRP 221 HH2 0.05 -0.07 -0.13 -0.04 7.19 7.00 2pnjA1 SER 222 H 0.54 0.36 0.44 -0.55 8.46 9.25 2pnjA1 SER 222 HA 0.52 0.19 0.49 -0.75 4.49 4.94 2pnjA1 SER 222 HB2 0.33 0.04 0.25 -0.04 3.95 4.53 2pnjA1 SER 222 HB3 0.21 0.15 0.02 -0.04 3.93 4.27 2pnjA1 THR 223 H 0.20 0.78 0.25 -0.55 8.28 8.96 2pnjA1 THR 223 HA 0.07 0.10 0.95 -0.75 4.39 4.76 2pnjA1 THR 223 HB -0.56 0.00 0.00 -0.04 4.32 3.72 2pnjA1 THR 223 HG23 -0.45 -0.02 0.07 -0.04 1.22 0.78 2pnjA1 ILE 224 H -0.11 0.51 0.08 -0.55 8.25 8.19 2pnjA1 ILE 224 HA -0.15 0.10 0.72 -0.75 4.18 4.10 2pnjA1 ILE 224 HB -0.34 -0.04 0.17 -0.04 1.89 1.63 2pnjA1 ILE 224 HG12 -0.90 0.07 -0.07 -0.04 1.49 0.54 2pnjA1 ILE 224 HG13 -0.91 -0.00 -0.21 -0.04 1.21 0.04 2pnjA1 ILE 224 HG23 -0.25 -0.01 -0.10 -0.04 0.93 0.52 2pnjA1 ILE 224 HD13 -1.06 -0.00 -0.21 -0.04 0.88 -0.43 2pnjA1 ASP 225 H 0.08 0.13 -0.01 -0.55 8.40 8.05 2pnjA1 ASP 225 HA 0.22 0.14 0.45 -0.75 4.63 4.68 2pnjA1 ASP 225 HB2 0.19 -0.04 0.05 -0.04 2.71 2.86 2pnjA1 ASP 225 HB3 0.01 0.08 -0.03 -0.04 2.70 2.72 2pnjA1 ARG 226 H 0.27 0.18 0.01 -0.55 8.46 8.37 2pnjA1 ARG 226 HA 0.33 0.20 0.23 -0.75 4.34 4.35 2pnjA1 ARG 226 HB2 0.17 0.04 0.18 -0.04 1.90 2.25 2pnjA1 ARG 226 HB3 0.25 0.09 0.00 -0.04 1.80 2.10 2pnjA1 ARG 226 HG2 0.12 -0.12 -0.05 -0.04 1.67 1.57 2pnjA1 ARG 226 HG3 0.14 0.04 -0.13 -0.04 1.67 1.68 2pnjA1 ARG 226 HD2 0.03 0.00 -0.03 -0.04 3.22 3.18 2pnjA1 ARG 226 HD3 0.08 -0.01 -0.00 -0.04 3.22 3.24 2pnjA1 TRP 227 H 0.06 0.77 0.22 -0.55 7.97 8.47 2pnjA1 TRP 227 HA 0.13 0.05 0.58 -0.75 4.62 4.63 2pnjA1 TRP 227 HB2 0.15 -0.13 0.18 -0.04 3.23 3.40 2pnjA1 TRP 227 HB3 0.12 0.15 -0.00 -0.04 3.23 3.46 2pnjA1 TRP 227 HD1 0.22 -0.11 -0.55 -0.04 7.22 6.73 2pnjA1 TRP 227 HE1 0.18 0.50 -0.24 -0.04 10.20 10.60 2pnjA1 TRP 227 HE3 0.13 -0.12 0.04 -0.04 7.59 7.59 2pnjA1 TRP 227 HZ2 -0.07 0.02 -0.12 -0.04 7.44 7.22 2pnjA1 TRP 227 HZ3 0.18 -0.05 -0.05 -0.04 7.13 7.17 2pnjA1 TRP 227 HH2 0.33 -0.01 -0.08 -0.04 7.19 7.39 2pnjA1 PRO 228 HA -0.07 0.05 0.10 -0.51 4.44 4.01 2pnjA1 PRO 228 HB2 0.01 0.15 0.03 -0.04 2.28 2.43 2pnjA1 PRO 228 HB3 0.01 -0.05 -0.02 -0.04 2.02 1.93 2pnjA1 PRO 228 HG2 0.07 0.06 0.03 -0.04 2.03 2.15 2pnjA1 PRO 228 HG3 0.07 0.01 0.09 -0.04 2.03 2.15 2pnjA1 PRO 228 HD2 0.17 0.10 0.07 -0.04 3.68 3.98 2pnjA1 PRO 228 HD3 0.14 0.07 0.15 -0.04 3.65 3.96 2pnjA1 THR 229 H 0.17 0.04 -0.31 -0.55 8.28 7.64 2pnjA1 THR 229 HA 0.11 0.29 0.94 -0.75 4.39 4.97 2pnjA1 THR 229 HB 0.06 0.03 0.09 -0.04 4.32 4.47 2pnjA1 THR 229 HG23 0.03 0.02 -0.32 -0.04 1.22 0.91 2pnjA1 HIS 230 H 0.40 0.28 -0.20 -0.55 8.41 8.35 2pnjA1 HIS 230 HA 0.20 0.07 0.46 -0.75 4.63 4.61 2pnjA1 HIS 230 HB2 0.39 0.11 0.13 -0.04 3.26 3.85 2pnjA1 HIS 230 HB3 0.38 -0.08 0.09 -0.04 3.20 3.54 2pnjA1 HIS 230 HD2 0.10 0.08 0.03 -0.04 6.97 7.13 2pnjA1 HIS 230 HE1 -0.23 0.07 0.03 -0.04 7.75 7.58 2pnjA1 HIS 231 H -0.22 0.17 0.21 -0.55 8.41 8.03 2pnjA1 HIS 231 HA -0.02 0.14 0.23 -0.75 4.63 4.23 2pnjA1 HIS 231 HB2 -0.06 0.06 0.11 -0.04 3.26 3.33 2pnjA1 HIS 231 HB3 -0.12 0.06 0.17 -0.04 3.20 3.27 2pnjA1 HIS 231 HD2 -0.04 0.03 -0.10 -0.04 6.97 6.82 2pnjA1 HIS 231 HE1 -0.08 0.05 -0.00 -0.04 7.75 7.68 2pnjA1 LEU 232 H -0.59 0.05 -0.21 -0.55 8.37 7.07 2pnjA1 LEU 232 HA -0.09 0.14 0.56 -0.75 4.35 4.20 2pnjA1 LEU 232 HB2 0.10 -0.04 0.03 -0.04 1.64 1.69 2pnjA1 LEU 232 HB3 -0.02 0.08 0.00 -0.04 1.64 1.66 2pnjA1 LEU 232 HG -0.93 -0.05 -0.03 -0.04 1.64 0.59 2pnjA1 LEU 232 HD13 0.02 0.03 -0.12 -0.04 0.93 0.82 2pnjA1 LEU 232 HD23 -0.04 0.02 -0.09 -0.04 0.89 0.74 2pnjA1 LEU 233 H 0.43 0.04 -0.18 -0.55 8.37 8.11 2pnjA1 LEU 233 HA 0.21 0.03 0.56 -0.75 4.35 4.40 2pnjA1 LEU 233 HB2 0.60 -0.05 0.07 -0.04 1.64 2.22 2pnjA1 LEU 233 HB3 0.35 0.20 0.05 -0.04 1.64 2.20 2pnjA1 LEU 233 HG 0.27 0.01 -0.30 -0.04 1.64 1.58 2pnjA1 LEU 233 HD13 0.16 -0.01 -0.03 -0.04 0.93 1.01 2pnjA1 LEU 233 HD23 0.08 0.04 -0.07 -0.04 0.89 0.90 2pnjA1 ILE 234 H 0.16 0.62 -0.21 -0.55 8.25 8.27 2pnjA1 ILE 234 HA 0.23 0.01 0.31 -0.75 4.18 3.98 2pnjA1 ILE 234 HB 0.09 0.13 0.02 -0.04 1.89 2.09 2pnjA1 ILE 234 HG12 0.14 0.22 -0.31 -0.04 1.49 1.49 2pnjA1 ILE 234 HG13 0.07 0.00 -0.10 -0.04 1.21 1.14 2pnjA1 ILE 234 HG23 0.04 -0.01 -0.26 -0.04 0.93 0.65 2pnjA1 ILE 234 HD13 0.11 -0.00 0.03 -0.04 0.88 0.97 2pnjA1 GLN 235 H 0.05 0.46 -0.13 -0.55 8.47 8.31 2pnjA1 GLN 235 HA 0.05 0.04 0.45 -0.75 4.36 4.14 2pnjA1 GLN 235 HB2 0.04 0.10 0.14 -0.04 2.15 2.40 2pnjA1 GLN 235 HB3 0.02 0.03 0.10 -0.04 2.02 2.13 2pnjA1 GLN 235 HG2 0.03 -0.04 -0.15 -0.04 2.40 2.20 2pnjA1 GLN 235 HG3 0.03 0.01 0.05 -0.04 2.39 2.44 2pnjA1 GLN 235 HE21 0.03 0.00 -0.02 -0.04 6.97 6.95 2pnjA1 GLN 235 HE22 0.03 0.00 -0.02 -0.04 7.69 7.66 2pnjA1 CYS 236 H -0.02 0.52 -0.24 -0.55 8.50 8.22 2pnjA1 CYS 236 HA -0.10 -0.03 0.46 -0.75 4.58 4.17 2pnjA1 CYS 236 HB2 -0.27 0.20 0.17 -0.04 2.97 3.02 2pnjA1 CYS 236 HB3 -0.45 -0.06 -0.01 -0.04 2.97 2.41 2pnjA1 PHE 237 H -0.05 0.47 -0.15 -0.55 8.34 8.05 2pnjA1 PHE 237 HA -0.09 0.04 0.43 -0.75 4.62 4.24 2pnjA1 PHE 237 HB2 -0.01 0.12 0.14 -0.04 3.15 3.36 2pnjA1 PHE 237 HB3 0.03 -0.03 -0.08 -0.04 3.06 2.94 2pnjA1 PHE 237 HD2 -0.03 -0.01 -0.08 -0.04 7.28 7.11 2pnjA1 PHE 237 HE2 -0.08 0.06 -0.00 -0.04 7.38 7.32 2pnjA1 PHE 237 HZ -0.10 -0.05 -0.14 -0.04 7.32 6.99 2pnjA1 ALA 238 H 0.14 0.66 0.02 -0.55 8.40 8.68 2pnjA1 ALA 238 HA 0.08 0.01 0.49 -0.75 4.34 4.16 2pnjA1 ALA 238 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 2pnjA1 ASP 239 H 0.06 0.86 -0.01 -0.55 8.40 8.76 2pnjA1 ASP 239 HA 0.05 -0.00 0.47 -0.75 4.63 4.40 2pnjA1 ASP 239 HB2 0.09 0.10 0.17 -0.04 2.71 3.03 2pnjA1 ASP 239 HB3 0.12 -0.07 -0.01 -0.04 2.70 2.71 2pnjA1 HIS 240 H 0.18 0.50 -0.28 -0.55 8.41 8.27 2pnjA1 HIS 240 HA -0.02 -0.01 0.41 -0.75 4.63 4.25 2pnjA1 HIS 240 HB2 0.03 0.12 0.17 -0.04 3.26 3.55 2pnjA1 HIS 240 HB3 -0.00 -0.11 0.02 -0.04 3.20 3.07 2pnjA1 HIS 240 HD2 -0.04 -0.10 -0.10 -0.04 6.97 6.69 2pnjA1 HIS 240 HE1 -0.16 0.05 -0.09 -0.04 7.75 7.51 2pnjA1 ILE 241 H 0.12 0.65 -0.05 -0.55 8.25 8.42 2pnjA1 ILE 241 HA 0.03 -0.03 0.48 -0.75 4.18 3.90 2pnjA1 ILE 241 HB 0.04 0.11 0.16 -0.04 1.89 2.15 2pnjA1 ILE 241 HG12 -0.06 -0.08 -0.07 -0.04 1.49 1.24 2pnjA1 ILE 241 HG13 0.09 0.15 0.03 -0.04 1.21 1.44 2pnjA1 ILE 241 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2pnjA1 ILE 241 HD13 0.07 -0.03 -0.18 -0.04 0.88 0.70 2pnjA1 LEU 242 H 0.03 0.64 -0.06 -0.55 8.37 8.43 2pnjA1 LEU 242 HA -0.01 0.03 0.40 -0.75 4.35 4.02 2pnjA1 LEU 242 HB2 0.01 0.11 0.15 -0.04 1.64 1.87 2pnjA1 LEU 242 HB3 -0.00 -0.04 -0.04 -0.04 1.64 1.51 2pnjA1 LEU 242 HG 0.01 0.07 0.03 -0.04 1.64 1.71 2pnjA1 LEU 242 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 2pnjA1 LEU 242 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 2pnjA1 LYS 243 H -0.03 0.54 -0.09 -0.55 8.42 8.29 2pnjA1 LYS 243 HA -0.13 0.02 0.51 -0.75 4.32 3.96 2pnjA1 LYS 243 HB2 -0.10 -0.06 0.10 -0.04 1.87 1.78 2pnjA1 LYS 243 HB3 -0.08 0.21 0.19 -0.04 1.79 2.07 2pnjA1 LYS 243 HG2 -0.23 0.09 -0.55 -0.04 1.46 0.72 2pnjA1 LYS 243 HG3 -0.16 -0.05 -0.06 -0.04 1.46 1.15 2pnjA1 LYS 243 HD2 -0.23 -0.07 -0.01 -0.04 1.69 1.34 2pnjA1 LYS 243 HD3 -0.27 -0.01 0.00 -0.04 1.68 1.36 2pnjA1 LYS 243 HE2 -0.50 -0.08 0.11 -0.04 2.99 2.49 2pnjA1 LYS 243 HE3 -0.09 0.48 0.36 -0.04 2.99 3.69 2pnjA1 GLU 244 H -0.07 0.47 -0.30 -0.55 8.60 8.16 2pnjA1 GLU 244 HA -0.25 0.05 0.55 -0.75 4.29 3.88 2pnjA1 GLU 244 HB2 -0.02 0.03 0.13 -0.04 2.09 2.19 2pnjA1 GLU 244 HB3 0.04 0.06 0.00 -0.04 1.99 2.05 2pnjA1 GLU 244 HG2 0.02 -0.10 -0.43 -0.04 2.34 1.79 2pnjA1 GLU 244 HG3 0.00 -0.01 -0.12 -0.04 2.34 2.17 2pnjA1 LEU 245 H 0.01 0.51 -0.13 -0.55 8.37 8.22 2pnjA1 LEU 245 HA 0.31 0.00 0.37 -0.75 4.35 4.28 2pnjA1 LEU 245 HB2 0.00 0.10 0.12 -0.04 1.64 1.82 2pnjA1 LEU 245 HB3 0.00 -0.01 -0.05 -0.04 1.64 1.55 2pnjA1 LEU 245 HG 0.00 0.09 -0.07 -0.04 1.64 1.62 2pnjA1 LEU 245 HD13 -0.03 -0.02 -0.11 -0.04 0.93 0.72 2pnjA1 LEU 245 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.64 2pnjA1 ASP 246 H -0.05 0.42 -0.21 -0.55 8.40 8.01 2pnjA1 ASP 246 HA 0.04 0.02 0.53 -0.75 4.63 4.46 2pnjA1 ASP 246 HB2 -0.16 0.20 0.13 -0.04 2.71 2.83 2pnjA1 ASP 246 HB3 -0.00 -0.08 0.04 -0.04 2.70 2.62 2pnjA1 HIS 247 H -0.04 0.37 -0.56 -0.55 8.41 7.63 2pnjA1 HIS 247 HA -0.02 0.06 0.52 -0.75 4.63 4.44 2pnjA1 HIS 247 HB2 -0.12 0.16 0.07 -0.04 3.26 3.33 2pnjA1 HIS 247 HB3 -0.12 -0.09 0.09 -0.04 3.20 3.03 2pnjA1 HIS 247 HD2 -0.07 -0.06 -0.00 -0.04 6.97 6.79 2pnjA1 HIS 247 HE1 -0.02 -0.06 -0.04 -0.04 7.75 7.57 2pnjA1 PHE 248 H 0.32 0.29 -0.29 -0.55 8.34 8.11 2pnjA1 PHE 248 HA 0.02 0.07 0.68 -0.75 4.62 4.64 2pnjA1 PHE 248 HB2 0.00 0.16 -0.05 -0.04 3.15 3.22 2pnjA1 PHE 248 HB3 0.00 -0.00 -0.17 -0.04 3.06 2.85 2pnjA1 PHE 248 HD2 -0.01 0.05 -0.02 -0.04 7.28 7.27 2pnjA1 PHE 248 HE2 -0.02 -0.03 -0.22 -0.04 7.38 7.07 2pnjA1 PHE 248 HZ -0.02 0.03 -0.45 -0.04 7.32 6.84 2pnjA1 PRO 249 HA 0.06 0.05 0.47 -0.51 4.44 4.51 2pnjA1 PRO 249 HB2 0.07 -0.10 0.02 -0.04 2.28 2.23 2pnjA1 PRO 249 HB3 0.04 0.01 0.09 -0.04 2.02 2.12 2pnjA1 PRO 249 HG2 0.06 0.05 0.05 -0.04 2.03 2.16 2pnjA1 PRO 249 HG3 0.03 0.07 0.08 -0.04 2.03 2.17 2pnjA1 PRO 249 HD2 0.21 0.06 0.14 -0.04 3.68 4.05 2pnjA1 PRO 249 HD3 0.04 0.22 0.19 -0.04 3.65 4.06 2pnjA1 LEU 250 H 0.05 0.14 0.19 -0.55 8.37 8.19 2pnjA1 LEU 250 HA 0.05 0.19 0.28 -0.75 4.35 4.11 2pnjA1 LEU 250 HB2 0.02 -0.05 0.08 -0.04 1.64 1.65 2pnjA1 LEU 250 HB3 0.02 0.03 0.10 -0.04 1.64 1.75 2pnjA1 LEU 250 HG 0.04 0.10 0.16 -0.04 1.64 1.90 2pnjA1 LEU 250 HD13 0.02 -0.02 0.07 -0.04 0.93 0.96 2pnjA1 LEU 250 HD23 0.03 0.01 0.05 -0.04 0.89 0.93 2pnjA1 GLU 251 H 0.03 0.05 -0.27 -0.55 8.60 7.86 2pnjA1 GLU 251 HA 0.01 0.09 0.38 -0.75 4.29 4.02 2pnjA1 GLU 251 HB2 0.01 0.03 0.09 -0.04 2.09 2.18 2pnjA1 GLU 251 HB3 0.01 -0.03 0.06 -0.04 1.99 2.00 2pnjA1 GLU 251 HG2 0.03 0.08 -0.24 -0.04 2.34 2.16 2pnjA1 GLU 251 HG3 0.02 0.03 -0.07 -0.04 2.34 2.27 2pnjA1 LYS 252 H 0.04 0.55 -0.44 -0.55 8.42 8.02 2pnjA1 LYS 252 HA -0.01 0.15 0.80 -0.75 4.32 4.51 2pnjA1 LYS 252 HB2 0.11 0.17 -0.01 -0.04 1.87 2.10 2pnjA1 LYS 252 HB3 0.04 -0.04 0.08 -0.04 1.79 1.83 2pnjA1 LYS 252 HG2 0.04 -0.15 -0.21 -0.04 1.46 1.10 2pnjA1 LYS 252 HG3 0.07 0.02 -0.04 -0.04 1.46 1.46 2pnjA1 LYS 252 HD2 0.02 -0.00 -0.02 -0.04 1.69 1.65 2pnjA1 LYS 252 HD3 0.01 0.05 -0.10 -0.04 1.68 1.60 2pnjA1 LYS 252 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 2pnjA1 LYS 252 HE3 0.02 -0.04 -0.06 -0.04 2.99 2.88 2pnjA1 ARG 253 H -0.01 0.37 -0.19 -0.55 8.46 8.08 2pnjA1 ARG 253 HA -0.17 0.09 0.10 -0.75 4.34 3.60 2pnjA1 ARG 253 HB2 0.01 0.08 0.05 -0.04 1.90 2.00 2pnjA1 ARG 253 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.76 2pnjA1 ARG 253 HG2 -0.08 -0.03 -0.06 -0.04 1.67 1.46 2pnjA1 ARG 253 HG3 0.01 0.18 -0.08 -0.04 1.67 1.73 2pnjA1 ARG 253 HD2 0.00 -0.02 -0.07 -0.04 3.22 3.09 2pnjA1 ARG 253 HD3 -0.02 -0.01 -0.14 -0.04 3.22 3.01 2pnjA1 SER 254 H -0.04 0.10 -0.02 -0.55 8.46 7.95 2pnjA1 SER 254 HA -0.05 0.18 0.57 -0.75 4.49 4.44 2pnjA1 SER 254 HB2 -0.02 -0.05 0.04 -0.04 3.95 3.88 2pnjA1 SER 254 HB3 -0.02 0.04 -0.02 -0.04 3.93 3.88 2pnjA1 GLU 255 H -0.07 0.04 -0.49 -0.55 8.60 7.53 2pnjA1 GLU 255 HA -0.05 0.11 0.59 -0.75 4.29 4.18 2pnjA1 GLU 255 HB2 -0.03 -0.05 0.04 -0.04 2.09 2.01 2pnjA1 GLU 255 HB3 -0.05 0.06 0.02 -0.04 1.99 1.97 2pnjA1 GLU 255 HG2 -0.02 -0.05 0.05 -0.04 2.34 2.27 2pnjA1 GLU 255 HG3 -0.05 -0.02 -0.06 -0.04 2.34 2.16 2pnjA1 VAL 256 H -0.19 0.17 -0.46 -0.55 8.24 7.22 2pnjA1 VAL 256 HA -0.26 0.07 0.28 -0.75 4.13 3.46 2pnjA1 VAL 256 HB -0.34 0.17 0.06 -0.04 2.12 1.96 2pnjA1 VAL 256 HG13 -0.42 -0.06 -0.33 -0.04 0.97 0.12 2pnjA1 VAL 256 HG23 -1.11 0.01 -0.09 -0.04 0.95 -0.28 2pnjA1 VAL 257 H -0.10 0.69 0.45 -0.55 8.24 8.73 2pnjA1 VAL 257 HA -0.05 0.30 0.91 -0.75 4.13 4.53 2pnjA1 VAL 257 HB -0.03 -0.01 0.01 -0.04 2.12 2.04 2pnjA1 VAL 257 HG13 -0.04 0.04 -0.00 -0.04 0.97 0.92 2pnjA1 VAL 257 HG23 -0.03 -0.03 -0.15 -0.04 0.95 0.69 2pnjA1 ILE 258 H -0.01 0.72 0.24 -0.55 8.25 8.65 2pnjA1 ILE 258 HA -0.14 0.17 0.93 -0.75 4.18 4.39 2pnjA1 ILE 258 HB -0.05 -0.02 0.05 -0.04 1.89 1.83 2pnjA1 ILE 258 HG12 -0.14 -0.02 -0.14 -0.04 1.49 1.14 2pnjA1 ILE 258 HG13 -0.08 0.11 -0.20 -0.04 1.21 1.00 2pnjA1 ILE 258 HG23 -0.75 -0.03 -0.23 -0.04 0.93 -0.12 2pnjA1 ILE 258 HD13 -0.06 -0.00 -0.14 -0.04 0.88 0.64 2pnjA1 LEU 259 H -0.13 0.55 0.16 -0.55 8.37 8.40 2pnjA1 LEU 259 HA -0.03 0.25 1.03 -0.75 4.35 4.84 2pnjA1 LEU 259 HB2 -0.06 -0.04 0.06 -0.04 1.64 1.57 2pnjA1 LEU 259 HB3 -0.06 -0.06 -0.10 -0.04 1.64 1.39 2pnjA1 LEU 259 HG -0.04 0.07 -0.23 -0.04 1.64 1.39 2pnjA1 LEU 259 HD13 -0.04 -0.02 -0.19 -0.04 0.93 0.64 2pnjA1 LEU 259 HD23 -0.02 0.01 -0.14 -0.04 0.89 0.70 2pnjA1 PHE 260 H 0.09 0.56 0.22 -0.55 8.34 8.66 2pnjA1 PHE 260 HA -0.14 0.16 0.79 -0.75 4.62 4.67 2pnjA1 PHE 260 HB2 -0.18 -0.02 0.21 -0.04 3.15 3.11 2pnjA1 PHE 260 HB3 -0.26 -0.05 0.03 -0.04 3.06 2.74 2pnjA1 PHE 260 HD2 -0.16 0.02 -0.09 -0.04 7.28 7.01 2pnjA1 PHE 260 HE2 -0.33 0.02 -0.11 -0.04 7.38 6.91 2pnjA1 PHE 260 HZ -0.25 0.02 -0.12 -0.04 7.32 6.93 2pnjA1 SER 261 H -0.03 0.68 0.29 -0.55 8.46 8.85 2pnjA1 SER 261 HA -0.13 0.39 0.91 -0.75 4.49 4.90 2pnjA1 SER 261 HB2 -0.02 0.09 -0.24 -0.04 3.95 3.74 2pnjA1 SER 261 HB3 0.01 -0.07 -0.07 -0.04 3.93 3.76 2pnjA1 ALA 262 H -0.12 0.60 0.35 -0.55 8.40 8.69 2pnjA1 ALA 262 HA 0.17 0.00 0.89 -0.75 4.34 4.65 2pnjA1 ALA 262 HB3 0.06 0.03 -0.04 -0.04 1.41 1.42 2pnjA1 HIS 263 H 0.45 0.07 0.12 -0.55 8.41 8.50 2pnjA1 HIS 263 HA 0.28 0.06 0.52 -0.75 4.63 4.73 2pnjA1 HIS 263 HB2 0.24 -0.10 0.12 -0.04 3.26 3.47 2pnjA1 HIS 263 HB3 0.24 -0.01 0.09 -0.04 3.20 3.48 2pnjA1 HIS 263 HD2 0.16 -0.12 0.01 -0.04 6.97 6.97 2pnjA1 HIS 263 HE1 0.47 0.01 -0.01 -0.04 7.75 8.18 2pnjA1 SER 264 H 0.20 0.60 0.27 -0.55 8.46 8.98 2pnjA1 SER 264 HA 0.48 0.08 0.34 -0.75 4.49 4.63 2pnjA1 SER 264 HB2 0.38 -0.02 -0.11 -0.04 3.95 4.15 2pnjA1 SER 264 HB3 0.61 -0.06 -0.14 -0.04 3.93 4.29 2pnjA1 LEU 265 H 0.05 0.17 0.19 -0.55 8.37 8.22 2pnjA1 LEU 265 HA -0.19 0.26 0.71 -0.75 4.35 4.37 2pnjA1 LEU 265 HB2 -0.15 -0.06 0.06 -0.04 1.64 1.45 2pnjA1 LEU 265 HB3 -0.23 0.04 0.10 -0.04 1.64 1.50 2pnjA1 LEU 265 HG -0.01 0.06 -0.27 -0.04 1.64 1.38 2pnjA1 LEU 265 HD13 -0.05 -0.03 -0.03 -0.04 0.93 0.78 2pnjA1 LEU 265 HD23 -0.25 0.03 0.05 -0.04 0.89 0.67 2pnjA1 PRO 266 HA -1.07 0.22 0.74 -0.51 4.44 3.83 2pnjA1 PRO 266 HB2 -0.45 -0.18 0.12 -0.04 2.28 1.72 2pnjA1 PRO 266 HB3 -0.65 0.15 0.16 -0.04 2.02 1.64 2pnjA1 PRO 266 HG2 -0.60 0.11 0.12 -0.04 2.03 1.61 2pnjA1 PRO 266 HG3 -1.78 0.12 0.09 -0.04 2.03 0.42 2pnjA1 PRO 266 HD2 -0.53 0.04 0.25 -0.04 3.68 3.40 2pnjA1 PRO 266 HD3 -1.12 0.21 0.16 -0.04 3.65 2.86 2pnjA1 MET 267 H -0.19 0.61 0.22 -0.55 8.47 8.56 2pnjA1 MET 267 HA -0.13 0.00 0.52 -0.75 4.52 4.15 2pnjA1 MET 267 HB2 -0.06 0.10 0.04 -0.04 2.15 2.19 2pnjA1 MET 267 HB3 -0.06 0.03 0.00 -0.04 2.03 1.96 2pnjA1 MET 267 HG2 -0.00 -0.06 -0.48 -0.04 2.63 2.05 2pnjA1 MET 267 HG3 -0.01 0.07 -0.14 -0.04 2.56 2.44 2pnjA1 MET 267 HE3 -0.05 0.01 -0.00 -0.04 2.10 2.01 2pnjA1 SER 268 H -0.18 0.15 -0.26 -0.55 8.46 7.64 2pnjA1 SER 268 HA -0.08 0.11 0.30 -0.75 4.49 4.07 2pnjA1 SER 268 HB2 -0.08 0.07 0.03 -0.04 3.95 3.92 2pnjA1 SER 268 HB3 -0.08 0.04 0.08 -0.04 3.93 3.92 2pnjA1 VAL 269 H -0.20 0.27 -0.35 -0.55 8.24 7.41 2pnjA1 VAL 269 HA -0.10 0.13 0.59 -0.75 4.13 3.99 2pnjA1 VAL 269 HB -0.21 0.12 0.14 -0.04 2.12 2.13 2pnjA1 VAL 269 HG13 -0.12 -0.02 -0.06 -0.04 0.97 0.72 2pnjA1 VAL 269 HG23 -0.19 0.01 0.05 -0.04 0.95 0.77 2pnjA1 VAL 270 H -0.14 0.40 0.01 -0.55 8.24 7.95 2pnjA1 VAL 270 HA -0.07 -0.00 0.51 -0.75 4.13 3.81 2pnjA1 VAL 270 HB -0.11 0.08 0.19 -0.04 2.12 2.23 2pnjA1 VAL 270 HG13 -0.08 0.01 -0.08 -0.04 0.97 0.78 2pnjA1 VAL 270 HG23 -0.17 0.01 -0.01 -0.04 0.95 0.74 2pnjA1 ASN 271 H -0.07 0.74 -0.13 -0.55 8.53 8.52 2pnjA1 ASN 271 HA -0.04 0.03 0.16 -0.75 4.76 4.17 2pnjA1 ASN 271 HB2 -0.05 0.06 0.01 -0.04 2.88 2.86 2pnjA1 ASN 271 HB3 -0.03 0.00 0.03 -0.04 2.79 2.75 2pnjA1 ASN 271 HD21 -0.03 -0.05 -0.05 -0.04 7.03 6.86 2pnjA1 ASN 271 HD22 -0.04 -0.01 -0.12 -0.04 7.74 7.53 2pnjA1 ARG 272 H -0.05 0.13 -0.79 -0.55 8.46 7.20 2pnjA1 ARG 272 HA -0.02 0.11 0.55 -0.75 4.34 4.22 2pnjA1 ARG 272 HB2 -0.04 0.09 0.09 -0.04 1.90 2.00 2pnjA1 ARG 272 HB3 -0.05 0.12 0.16 -0.04 1.80 1.99 2pnjA1 ARG 272 HG2 -0.01 -0.12 -0.40 -0.04 1.67 1.10 2pnjA1 ARG 272 HG3 -0.02 0.09 -0.17 -0.04 1.67 1.53 2pnjA1 ARG 272 HD2 -0.04 0.15 0.11 -0.04 3.22 3.40 2pnjA1 ARG 272 HD3 -0.02 -0.14 -0.04 -0.04 3.22 2.97 2pnjA1 GLY 273 H -0.02 0.34 0.02 -0.55 8.43 8.22 2pnjA1 GLY 273 HA2 -0.00 0.08 0.23 -0.51 4.01 3.80 2pnjA1 GLY 273 HA3 0.00 0.09 0.97 -0.51 4.01 4.56 2pnjA1 ASP 274 H -0.01 0.24 0.25 -0.55 8.40 8.32 2pnjA1 ASP 274 HA 0.06 0.02 0.36 -0.75 4.63 4.32 2pnjA1 ASP 274 HB2 -0.03 0.22 0.08 -0.04 2.71 2.93 2pnjA1 ASP 274 HB3 -0.00 -0.02 0.10 -0.04 2.70 2.73 2pnjA1 PRO 275 HA 0.07 0.15 0.45 -0.51 4.44 4.61 2pnjA1 PRO 275 HB2 0.22 0.02 0.03 -0.04 2.28 2.51 2pnjA1 PRO 275 HB3 0.07 0.05 0.13 -0.04 2.02 2.24 2pnjA1 PRO 275 HG2 0.18 0.01 0.02 -0.04 2.03 2.19 2pnjA1 PRO 275 HG3 0.07 0.22 0.09 -0.04 2.03 2.38 2pnjA1 PRO 275 HD2 0.26 -0.07 0.16 -0.04 3.68 3.99 2pnjA1 PRO 275 HD3 0.13 0.10 0.23 -0.04 3.65 4.07 2pnjA1 TYR 276 H 0.21 -0.03 -0.26 -0.55 8.29 7.66 2pnjA1 TYR 276 HA 0.08 0.02 0.20 -0.75 4.56 4.11 2pnjA1 TYR 276 HB2 0.00 0.01 0.07 -0.04 3.06 3.10 2pnjA1 TYR 276 HB3 -0.01 -0.01 0.08 -0.04 2.98 3.00 2pnjA1 TYR 276 HD2 0.00 0.03 -0.24 -0.04 7.15 6.90 2pnjA1 TYR 276 HE2 0.19 0.12 -0.04 -0.04 6.85 7.08 2pnjA1 PRO 277 HA 0.08 0.06 0.36 -0.51 4.44 4.42 2pnjA1 PRO 277 HB2 -0.02 0.09 -0.01 -0.04 2.28 2.30 2pnjA1 PRO 277 HB3 -0.25 0.04 0.05 -0.04 2.02 1.82 2pnjA1 PRO 277 HG2 -0.09 0.10 0.05 -0.04 2.03 2.05 2pnjA1 PRO 277 HG3 -0.18 -0.01 0.04 -0.04 2.03 1.84 2pnjA1 PRO 277 HD2 0.05 0.40 -0.07 -0.04 3.68 4.02 2pnjA1 PRO 277 HD3 0.16 -0.05 0.05 -0.04 3.65 3.77 2pnjA1 GLN 278 H 0.04 0.26 -0.23 -0.55 8.47 7.99 2pnjA1 GLN 278 HA 0.05 0.08 0.48 -0.75 4.36 4.22 2pnjA1 GLN 278 HB2 0.03 0.02 0.06 -0.04 2.15 2.21 2pnjA1 GLN 278 HB3 0.04 0.11 0.08 -0.04 2.02 2.21 2pnjA1 GLN 278 HG2 0.03 -0.01 0.03 -0.04 2.40 2.41 2pnjA1 GLN 278 HG3 0.03 0.04 -0.01 -0.04 2.39 2.40 2pnjA1 GLN 278 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 2pnjA1 GLN 278 HE22 0.02 0.02 -0.03 -0.04 7.69 7.66 2pnjA1 GLU 279 H 0.04 0.40 -0.05 -0.55 8.60 8.44 2pnjA1 GLU 279 HA 0.02 0.09 0.66 -0.75 4.29 4.30 2pnjA1 GLU 279 HB2 0.05 0.05 0.12 -0.04 2.09 2.26 2pnjA1 GLU 279 HB3 0.04 -0.07 0.08 -0.04 1.99 2.00 2pnjA1 GLU 279 HG2 0.05 0.01 0.04 -0.04 2.34 2.39 2pnjA1 GLU 279 HG3 0.08 0.30 0.10 -0.04 2.34 2.77 2pnjA1 VAL 280 H -0.08 0.66 -0.09 -0.55 8.24 8.19 2pnjA1 VAL 280 HA -0.14 0.03 0.42 -0.75 4.13 3.69 2pnjA1 VAL 280 HB 0.03 0.09 0.07 -0.04 2.12 2.26 2pnjA1 VAL 280 HG13 -0.25 -0.01 -0.16 -0.04 0.97 0.51 2pnjA1 VAL 280 HG23 -0.63 0.05 -0.04 -0.04 0.95 0.29 2pnjA1 SER 281 H 0.03 0.58 -0.13 -0.55 8.46 8.39 2pnjA1 SER 281 HA -0.10 -0.01 0.47 -0.75 4.49 4.11 2pnjA1 SER 281 HB2 0.03 0.10 0.14 -0.04 3.95 4.18 2pnjA1 SER 281 HB3 0.02 -0.03 0.05 -0.04 3.93 3.93 2pnjA1 ALA 282 H -0.03 0.29 -0.50 -0.55 8.40 7.61 2pnjA1 ALA 282 HA -0.04 0.04 0.47 -0.75 4.34 4.06 2pnjA1 ALA 282 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 2pnjA1 THR 283 H -0.09 0.45 -0.04 -0.55 8.28 8.05 2pnjA1 THR 283 HA -0.06 0.06 0.56 -0.75 4.39 4.19 2pnjA1 THR 283 HB -0.21 0.04 0.14 -0.04 4.32 4.26 2pnjA1 THR 283 HG23 -0.11 -0.00 0.01 -0.04 1.22 1.08 2pnjA1 VAL 284 H -0.31 0.45 -0.20 -0.55 8.24 7.63 2pnjA1 VAL 284 HA -0.92 -0.01 0.36 -0.75 4.13 2.80 2pnjA1 VAL 284 HB -0.38 0.13 0.14 -0.04 2.12 1.97 2pnjA1 VAL 284 HG13 -0.89 -0.01 -0.14 -0.04 0.97 -0.12 2pnjA1 VAL 284 HG23 -0.76 0.01 -0.00 -0.04 0.95 0.16 2pnjA1 GLN 285 H -0.21 0.45 -0.18 -0.55 8.47 7.99 2pnjA1 GLN 285 HA -0.16 0.01 0.36 -0.75 4.36 3.82 2pnjA1 GLN 285 HB2 -0.05 0.08 0.14 -0.04 2.15 2.28 2pnjA1 GLN 285 HB3 -0.05 0.09 0.13 -0.04 2.02 2.16 2pnjA1 GLN 285 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 2pnjA1 GLN 285 HG3 0.02 -0.03 -0.13 -0.04 2.39 2.21 2pnjA1 GLN 285 HE21 0.25 0.02 -0.02 -0.04 6.97 7.18 2pnjA1 GLN 285 HE22 0.20 -0.01 -0.03 -0.04 7.69 7.81 2pnjA1 LYS 286 H -0.10 0.53 -0.08 -0.55 8.42 8.21 2pnjA1 LYS 286 HA -0.05 0.01 0.48 -0.75 4.32 4.00 2pnjA1 LYS 286 HB2 -0.03 0.14 0.20 -0.04 1.87 2.13 2pnjA1 LYS 286 HB3 -0.00 -0.05 -0.04 -0.04 1.79 1.66 2pnjA1 LYS 286 HG2 -0.01 -0.02 0.05 -0.04 1.46 1.43 2pnjA1 LYS 286 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 2pnjA1 LYS 286 HD2 0.01 -0.03 0.02 -0.04 1.69 1.66 2pnjA1 LYS 286 HD3 0.01 -0.01 0.02 -0.04 1.68 1.65 2pnjA1 LYS 286 HE2 0.04 -0.06 0.03 -0.04 2.99 2.96 2pnjA1 LYS 286 HE3 0.06 0.03 0.02 -0.04 2.99 3.05 2pnjA1 VAL 287 H -0.15 0.56 -0.07 -0.55 8.24 8.04 2pnjA1 VAL 287 HA -0.02 0.01 0.50 -0.75 4.13 3.87 2pnjA1 VAL 287 HB -0.20 0.12 0.09 -0.04 2.12 2.09 2pnjA1 VAL 287 HG13 0.10 -0.02 -0.23 -0.04 0.97 0.79 2pnjA1 VAL 287 HG23 0.00 0.04 0.05 -0.04 0.95 1.00 2pnjA1 MET 288 H -0.28 0.62 -0.11 -0.55 8.47 8.14 2pnjA1 MET 288 HA -0.20 0.01 0.49 -0.75 4.52 4.06 2pnjA1 MET 288 HB2 -0.37 0.13 0.12 -0.04 2.15 2.00 2pnjA1 MET 288 HB3 -0.34 -0.04 -0.00 -0.04 2.03 1.60 2pnjA1 MET 288 HG2 -0.63 0.09 0.01 -0.04 2.63 2.06 2pnjA1 MET 288 HG3 -1.51 -0.03 -0.05 -0.04 2.56 0.92 2pnjA1 MET 288 HE3 0.06 0.00 0.03 -0.04 2.10 2.15 2pnjA1 GLU 289 H -0.25 0.50 -0.16 -0.55 8.60 8.15 2pnjA1 GLU 289 HA -0.64 0.04 0.58 -0.75 4.29 3.52 2pnjA1 GLU 289 HB2 -0.09 0.09 0.15 -0.04 2.09 2.21 2pnjA1 GLU 289 HB3 -0.05 -0.04 0.01 -0.04 1.99 1.86 2pnjA1 GLU 289 HG2 0.11 -0.04 0.01 -0.04 2.34 2.38 2pnjA1 GLU 289 HG3 -0.05 0.35 0.05 -0.04 2.34 2.65 2pnjA1 ARG 290 H -0.11 0.54 -0.07 -0.55 8.46 8.27 2pnjA1 ARG 290 HA -0.04 0.01 0.42 -0.75 4.34 3.98 2pnjA1 ARG 290 HB2 -0.01 -0.01 0.12 -0.04 1.90 1.96 2pnjA1 ARG 290 HB3 -0.03 0.12 0.18 -0.04 1.80 2.03 2pnjA1 ARG 290 HG2 0.00 0.01 -0.13 -0.04 1.67 1.51 2pnjA1 ARG 290 HG3 0.00 -0.01 0.07 -0.04 1.67 1.68 2pnjA1 ARG 290 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.11 2pnjA1 ARG 290 HD3 0.03 -0.04 -0.07 -0.04 3.22 3.10 2pnjA1 LEU 291 H -0.13 0.35 -0.38 -0.55 8.37 7.66 2pnjA1 LEU 291 HA -0.04 0.08 0.45 -0.75 4.35 4.09 2pnjA1 LEU 291 HB2 -0.10 0.04 0.09 -0.04 1.64 1.62 2pnjA1 LEU 291 HB3 -0.04 -0.09 0.11 -0.04 1.64 1.59 2pnjA1 LEU 291 HG -0.02 0.18 0.04 -0.04 1.64 1.80 2pnjA1 LEU 291 HD13 0.01 -0.03 -0.10 -0.04 0.93 0.78 2pnjA1 LEU 291 HD23 0.00 0.00 -0.01 -0.04 0.89 0.85 2pnjA1 GLU 292 H -0.15 0.46 -0.81 -0.55 8.60 7.56 2pnjA1 GLU 292 HA -0.10 0.04 0.32 -0.75 4.29 3.80 2pnjA1 GLU 292 HB2 0.01 0.05 -0.01 -0.04 2.09 2.10 2pnjA1 GLU 292 HB3 0.06 -0.06 0.15 -0.04 1.99 2.11 2pnjA1 GLU 292 HG2 0.02 -0.03 0.05 -0.04 2.34 2.33 2pnjA1 GLU 292 HG3 -0.02 0.15 -0.10 -0.04 2.34 2.32 2pnjA1 TYR 293 H -0.49 0.55 -0.10 -0.55 8.29 7.70 2pnjA1 TYR 293 HA 0.08 -0.01 0.26 -0.75 4.56 4.14 2pnjA1 TYR 293 HB2 0.04 0.08 -0.07 -0.04 3.06 3.07 2pnjA1 TYR 293 HB3 0.09 -0.02 0.08 -0.04 2.98 3.09 2pnjA1 TYR 293 HD2 0.12 0.03 -0.16 -0.04 7.15 7.09 2pnjA1 TYR 293 HE2 0.05 -0.03 -0.05 -0.04 6.85 6.77 2pnjA1 CYS 294 H 0.02 0.15 -0.28 -0.55 8.50 7.84 2pnjA1 CYS 294 HA 0.05 0.05 0.32 -0.75 4.58 4.24 2pnjA1 CYS 294 HB2 0.01 -0.06 0.05 -0.04 2.97 2.92 2pnjA1 CYS 294 HB3 0.01 0.18 0.10 -0.04 2.97 3.22 2pnjA1 ASN 295 H 0.06 -0.02 -0.13 -0.55 8.53 7.90 2pnjA1 ASN 295 HA 0.02 0.31 0.91 -0.75 4.76 5.24 2pnjA1 ASN 295 HB2 -0.00 -0.20 -0.05 -0.04 2.88 2.58 2pnjA1 ASN 295 HB3 -0.01 0.21 0.03 -0.04 2.79 2.98 2pnjA1 ASN 295 HD21 -0.11 0.14 0.11 -0.04 7.03 7.12 2pnjA1 ASN 295 HD22 -0.08 0.65 0.10 -0.04 7.74 8.36 2pnjA1 PRO 296 HA 0.10 0.07 0.68 -0.51 4.44 4.78 2pnjA1 PRO 296 HB2 -0.04 -0.01 0.01 -0.04 2.28 2.20 2pnjA1 PRO 296 HB3 -0.01 0.02 0.10 -0.04 2.02 2.08 2pnjA1 PRO 296 HG2 -0.02 -0.05 0.10 -0.04 2.03 2.02 2pnjA1 PRO 296 HG3 -0.02 0.05 0.05 -0.04 2.03 2.06 2pnjA1 PRO 296 HD2 -0.01 0.38 0.28 -0.04 3.68 4.29 2pnjA1 PRO 296 HD3 0.01 0.16 0.18 -0.04 3.65 3.95 2pnjA1 TYR 297 H -0.27 0.19 0.23 -0.55 8.29 7.89 2pnjA1 TYR 297 HA 0.01 0.29 0.95 -0.75 4.56 5.06 2pnjA1 TYR 297 HB2 0.25 0.01 0.05 -0.04 3.06 3.32 2pnjA1 TYR 297 HB3 0.13 0.04 -0.34 -0.04 2.98 2.77 2pnjA1 TYR 297 HD2 0.15 0.05 -0.19 -0.04 7.15 7.13 2pnjA1 TYR 297 HE2 0.11 -0.02 -0.07 -0.04 6.85 6.84 2pnjA1 ARG 298 H 0.17 0.59 0.39 -0.55 8.46 9.05 2pnjA1 ARG 298 HA 0.03 0.10 0.34 -0.75 4.34 4.05 2pnjA1 ARG 298 HB2 0.01 -0.04 -0.02 -0.04 1.90 1.81 2pnjA1 ARG 298 HB3 0.01 0.02 -0.04 -0.04 1.80 1.75 2pnjA1 ARG 298 HG2 -0.04 0.05 -0.18 -0.04 1.67 1.46 2pnjA1 ARG 298 HG3 -0.02 -0.03 -0.04 -0.04 1.67 1.54 2pnjA1 ARG 298 HD2 -0.03 -0.05 0.05 -0.04 3.22 3.14 2pnjA1 ARG 298 HD3 -0.05 -0.07 0.17 -0.04 3.22 3.23 2pnjA1 LEU 299 H 0.07 0.17 0.11 -0.55 8.37 8.18 2pnjA1 LEU 299 HA -0.09 0.19 0.92 -0.75 4.35 4.61 2pnjA1 LEU 299 HB2 -0.17 -0.01 0.06 -0.04 1.64 1.48 2pnjA1 LEU 299 HB3 -0.08 -0.01 0.15 -0.04 1.64 1.66 2pnjA1 LEU 299 HG -1.02 0.00 -0.32 -0.04 1.64 0.26 2pnjA1 LEU 299 HD13 -0.75 0.03 -0.15 -0.04 0.93 0.03 2pnjA1 LEU 299 HD23 -0.14 -0.01 -0.12 -0.04 0.89 0.58 2pnjA1 VAL 300 H -0.32 0.83 0.30 -0.55 8.24 8.50 2pnjA1 VAL 300 HA -0.25 0.18 0.72 -0.75 4.13 4.03 2pnjA1 VAL 300 HB -0.02 -0.02 -0.28 -0.04 2.12 1.75 2pnjA1 VAL 300 HG13 -0.02 -0.01 -0.32 -0.04 0.97 0.57 2pnjA1 VAL 300 HG23 -0.08 0.00 -0.20 -0.04 0.95 0.63 2pnjA1 TRP 301 H 0.19 0.71 0.21 -0.55 7.97 8.54 2pnjA1 TRP 301 HA 0.10 0.20 1.10 -0.75 4.62 5.27 2pnjA1 TRP 301 HB2 0.11 0.23 0.01 -0.04 3.23 3.54 2pnjA1 TRP 301 HB3 0.17 -0.05 -0.06 -0.04 3.23 3.24 2pnjA1 TRP 301 HD1 0.06 0.08 -0.22 -0.04 7.22 7.11 2pnjA1 TRP 301 HE1 0.04 0.05 -0.10 -0.04 10.20 10.15 2pnjA1 TRP 301 HE3 0.19 0.13 -0.32 -0.04 7.59 7.55 2pnjA1 TRP 301 HZ2 -0.00 0.03 -0.08 -0.04 7.44 7.34 2pnjA1 TRP 301 HZ3 -0.24 -0.04 -0.14 -0.04 7.13 6.67 2pnjA1 TRP 301 HH2 -0.14 0.02 -0.01 -0.04 7.19 7.02 2pnjA1 GLN 302 H 0.24 0.63 0.25 -0.55 8.47 9.04 2pnjA1 GLN 302 HA 0.10 0.07 1.01 -0.75 4.36 4.78 2pnjA1 GLN 302 HB2 0.13 -0.02 0.08 -0.04 2.15 2.30 2pnjA1 GLN 302 HB3 0.16 0.02 -0.06 -0.04 2.02 2.09 2pnjA1 GLN 302 HG2 0.14 0.08 -0.37 -0.04 2.40 2.21 2pnjA1 GLN 302 HG3 0.06 -0.04 -0.27 -0.04 2.39 2.10 2pnjA1 GLN 302 HE21 -0.03 0.20 -0.00 -0.04 6.97 7.09 2pnjA1 GLN 302 HE22 -0.01 -0.03 -0.05 -0.04 7.69 7.56 2pnjA1 SER 303 H -0.00 0.15 0.19 -0.55 8.46 8.25 2pnjA1 SER 303 HA -0.13 0.07 0.28 -0.75 4.49 3.96 2pnjA1 SER 303 HB2 -0.96 0.11 0.08 -0.04 3.95 3.14 2pnjA1 SER 303 HB3 -0.23 0.03 0.10 -0.04 3.93 3.78 2pnjA1 LYS 304 H -0.27 -0.02 -0.17 -0.55 8.42 7.41 2pnjA1 LYS 304 HA -2.12 0.06 0.53 -0.75 4.32 2.05 2pnjA1 LYS 304 HB2 -0.60 0.02 -0.03 -0.04 1.87 1.22 2pnjA1 LYS 304 HB3 -0.36 -0.10 0.07 -0.04 1.79 1.35 2pnjA1 LYS 304 HG2 -0.56 -0.02 -0.42 -0.04 1.46 0.42 2pnjA1 LYS 304 HG3 -1.43 0.10 -0.16 -0.04 1.46 -0.07 2pnjA1 LYS 304 HD2 -0.16 -0.02 -0.08 -0.04 1.69 1.39 2pnjA1 LYS 304 HD3 -0.18 -0.10 -0.05 -0.04 1.68 1.30 2pnjA1 LYS 304 HE2 -0.06 -0.05 -0.05 -0.04 2.99 2.78 2pnjA1 LYS 304 HE3 -0.17 0.01 -0.11 -0.04 2.99 2.68 2pnjA1 VAL 305 H -1.38 0.22 0.20 -0.55 8.24 6.73 2pnjA1 VAL 305 HA -0.25 0.14 0.58 -0.75 4.13 3.84 2pnjA1 VAL 305 HB -0.03 -0.02 0.04 -0.04 2.12 2.07 2pnjA1 VAL 305 HG13 -0.09 0.01 -0.14 -0.04 0.97 0.70 2pnjA1 VAL 305 HG23 0.10 0.01 -0.01 -0.04 0.95 1.00 2pnjA1 GLY 306 H -0.07 0.09 0.09 -0.55 8.43 7.99 2pnjA1 GLY 306 HA2 0.02 0.04 0.33 -0.51 4.01 3.89 2pnjA1 GLY 306 HA3 0.10 0.10 0.49 -0.51 4.01 4.19 2pnjA1 PRO 307 HA 0.03 0.17 0.49 -0.51 4.44 4.61 2pnjA1 PRO 307 HB2 0.04 0.04 0.05 -0.04 2.28 2.37 2pnjA1 PRO 307 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 2pnjA1 PRO 307 HG2 0.05 0.05 -0.00 -0.04 2.03 2.08 2pnjA1 PRO 307 HG3 0.03 0.03 0.06 -0.04 2.03 2.11 2pnjA1 PRO 307 HD2 0.09 0.08 0.18 -0.04 3.68 4.00 2pnjA1 PRO 307 HD3 0.05 0.07 0.22 -0.04 3.65 3.95 2pnjA1 MET 308 H 0.20 0.03 -0.16 -0.55 8.47 7.99 2pnjA1 MET 308 HA 0.10 0.11 0.46 -0.75 4.52 4.43 2pnjA1 MET 308 HB2 0.26 -0.01 0.02 -0.04 2.15 2.38 2pnjA1 MET 308 HB3 0.08 0.03 0.12 -0.04 2.03 2.22 2pnjA1 MET 308 HG2 0.11 -0.04 0.06 -0.04 2.63 2.72 2pnjA1 MET 308 HG3 0.06 0.00 0.05 -0.04 2.56 2.63 2pnjA1 MET 308 HE3 0.02 0.00 0.04 -0.04 2.10 2.12 2pnjA1 PRO 309 HA 0.19 0.14 0.69 -0.51 4.44 4.95 2pnjA1 PRO 309 HB2 0.04 -0.09 0.06 -0.04 2.28 2.24 2pnjA1 PRO 309 HB3 0.07 0.09 0.12 -0.04 2.02 2.25 2pnjA1 PRO 309 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 2pnjA1 PRO 309 HG3 0.05 0.11 0.09 -0.04 2.03 2.24 2pnjA1 PRO 309 HD2 0.04 0.00 0.24 -0.04 3.68 3.92 2pnjA1 PRO 309 HD3 0.06 0.15 0.24 -0.04 3.65 4.07 2pnjA1 TRP 310 H 0.31 0.32 0.22 -0.55 7.97 8.28 2pnjA1 TRP 310 HA -0.03 -0.10 0.97 -0.75 4.62 4.70 2pnjA1 TRP 310 HB2 0.01 0.04 -0.06 -0.04 3.23 3.18 2pnjA1 TRP 310 HB3 -0.01 0.02 -0.08 -0.04 3.23 3.12 2pnjA1 TRP 310 HD1 0.00 0.17 -0.72 -0.04 7.22 6.63 2pnjA1 TRP 310 HE1 0.01 0.05 -0.07 -0.04 10.20 10.15 2pnjA1 TRP 310 HE3 0.04 -0.05 -0.40 -0.04 7.59 7.14 2pnjA1 TRP 310 HZ2 0.04 0.09 0.07 -0.04 7.44 7.59 2pnjA1 TRP 310 HZ3 0.19 0.12 -0.21 -0.04 7.13 7.19 2pnjA1 TRP 310 HH2 0.12 0.03 0.02 -0.04 7.19 7.32 2pnjA1 LEU 311 H 0.06 0.54 0.23 -0.55 8.37 8.66 2pnjA1 LEU 311 HA -0.06 0.03 0.45 -0.75 4.35 4.02 2pnjA1 LEU 311 HB2 -0.26 -0.03 0.10 -0.04 1.64 1.40 2pnjA1 LEU 311 HB3 -0.38 -0.16 0.20 -0.04 1.64 1.26 2pnjA1 LEU 311 HG -1.26 0.03 -0.28 -0.04 1.64 0.09 2pnjA1 LEU 311 HD13 -0.18 0.01 0.05 -0.04 0.93 0.77 2pnjA1 LEU 311 HD23 -1.01 -0.01 -0.02 -0.04 0.89 -0.20 2pnjA1 GLY 312 H 0.04 0.10 0.22 -0.55 8.43 8.24 2pnjA1 GLY 312 HA2 0.14 0.04 0.28 -0.51 4.01 3.96 2pnjA1 GLY 312 HA3 0.19 0.05 -0.16 -0.51 4.01 3.58 2pnjA1 PRO 313 HA 0.11 0.04 0.42 -0.51 4.44 4.49 2pnjA1 PRO 313 HB2 0.08 0.01 -0.05 -0.04 2.28 2.28 2pnjA1 PRO 313 HB3 0.06 0.06 0.08 -0.04 2.02 2.17 2pnjA1 PRO 313 HG2 0.10 0.11 0.06 -0.04 2.03 2.26 2pnjA1 PRO 313 HG3 0.10 0.05 0.09 -0.04 2.03 2.24 2pnjA1 PRO 313 HD2 0.42 0.16 0.23 -0.04 3.68 4.45 2pnjA1 PRO 313 HD3 0.26 0.08 0.21 -0.04 3.65 4.16 2pnjA1 GLN 314 H 0.06 0.08 0.22 -0.55 8.47 8.28 2pnjA1 GLN 314 HA 0.12 0.44 0.85 -0.75 4.36 5.01 2pnjA1 GLN 314 HB2 -0.02 -0.08 0.15 -0.04 2.15 2.16 2pnjA1 GLN 314 HB3 -0.04 -0.19 0.13 -0.04 2.02 1.88 2pnjA1 GLN 314 HG2 0.00 0.02 0.06 -0.04 2.40 2.44 2pnjA1 GLN 314 HG3 0.04 0.12 0.07 -0.04 2.39 2.57 2pnjA1 GLN 314 HE21 -0.06 0.08 0.01 -0.04 6.97 6.96 2pnjA1 GLN 314 HE22 -0.07 -0.18 0.05 -0.04 7.69 7.46 2pnjA1 THR 315 H 0.02 0.49 0.14 -0.55 8.28 8.38 2pnjA1 THR 315 HA -0.06 0.14 0.27 -0.75 4.39 3.99 2pnjA1 THR 315 HB 0.01 -0.10 -0.02 -0.04 4.32 4.17 2pnjA1 THR 315 HG23 -0.00 0.03 -0.21 -0.04 1.22 0.99 2pnjA1 ASP 316 H -0.33 0.06 -0.09 -0.55 8.40 7.49 2pnjA1 ASP 316 HA -0.70 0.14 0.35 -0.75 4.63 3.66 2pnjA1 ASP 316 HB2 -0.42 0.11 -0.00 -0.04 2.71 2.35 2pnjA1 ASP 316 HB3 -1.33 -0.00 0.06 -0.04 2.70 1.38 2pnjA1 GLU 317 H -0.14 0.04 -0.14 -0.55 8.60 7.81 2pnjA1 GLU 317 HA -0.08 0.10 0.46 -0.75 4.29 4.02 2pnjA1 GLU 317 HB2 -0.04 -0.03 0.06 -0.04 2.09 2.04 2pnjA1 GLU 317 HB3 -0.03 0.07 -0.03 -0.04 1.99 1.96 2pnjA1 GLU 317 HG2 -0.04 0.07 0.04 -0.04 2.34 2.36 2pnjA1 GLU 317 HG3 -0.06 -0.07 0.04 -0.04 2.34 2.20 2pnjA1 SER 318 H -0.09 0.27 -0.57 -0.55 8.46 7.52 2pnjA1 SER 318 HA -0.03 0.05 0.43 -0.75 4.49 4.18 2pnjA1 SER 318 HB2 -0.06 0.07 0.05 -0.04 3.95 3.97 2pnjA1 SER 318 HB3 -0.03 0.01 -0.09 -0.04 3.93 3.77 2pnjA1 ILE 319 H -0.11 0.42 -0.07 -0.55 8.25 7.94 2pnjA1 ILE 319 HA -0.04 0.07 0.40 -0.75 4.18 3.86 2pnjA1 ILE 319 HB -0.13 0.08 0.14 -0.04 1.89 1.93 2pnjA1 ILE 319 HG12 -0.03 0.02 -0.06 -0.04 1.49 1.38 2pnjA1 ILE 319 HG13 -0.08 0.02 0.00 -0.04 1.21 1.11 2pnjA1 ILE 319 HG23 -0.03 0.02 -0.19 -0.04 0.93 0.68 2pnjA1 ILE 319 HD13 -0.08 -0.03 -0.14 -0.04 0.88 0.58 2pnjA1 LYS 320 H -0.08 0.40 -0.17 -0.55 8.42 8.01 2pnjA1 LYS 320 HA -0.04 0.06 0.32 -0.75 4.32 3.92 2pnjA1 LYS 320 HB2 -0.06 0.01 0.05 -0.04 1.87 1.82 2pnjA1 LYS 320 HB3 -0.05 -0.02 0.10 -0.04 1.79 1.77 2pnjA1 LYS 320 HG2 -0.03 0.02 -0.14 -0.04 1.46 1.27 2pnjA1 LYS 320 HG3 -0.03 0.05 -0.04 -0.04 1.46 1.40 2pnjA1 LYS 320 HD2 -0.04 -0.07 -0.05 -0.04 1.69 1.49 2pnjA1 LYS 320 HD3 -0.03 -0.02 -0.06 -0.04 1.68 1.53 2pnjA1 LYS 320 HE2 -0.02 0.05 -0.04 -0.04 2.99 2.94 2pnjA1 LYS 320 HE3 -0.02 0.03 -0.05 -0.04 2.99 2.91 2pnjA1 GLY 321 H -0.04 0.70 -0.03 -0.55 8.43 8.52 2pnjA1 GLY 321 HA2 -0.02 -0.01 0.44 -0.51 4.01 3.91 2pnjA1 GLY 321 HA3 -0.02 0.02 0.28 -0.51 4.01 3.78 2pnjA1 LEU 322 H -0.03 0.63 -0.23 -0.55 8.37 8.20 2pnjA1 LEU 322 HA -0.02 -0.03 0.49 -0.75 4.35 4.04 2pnjA1 LEU 322 HB2 -0.03 0.15 0.19 -0.04 1.64 1.91 2pnjA1 LEU 322 HB3 -0.02 0.14 -0.01 -0.04 1.64 1.71 2pnjA1 LEU 322 HG -0.03 -0.03 -0.00 -0.04 1.64 1.54 2pnjA1 LEU 322 HD13 -0.03 -0.03 -0.15 -0.04 0.93 0.68 2pnjA1 LEU 322 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.77 2pnjA1 CYS 323 H -0.02 0.55 -0.08 -0.55 8.50 8.40 2pnjA1 CYS 323 HA -0.01 0.03 0.23 -0.75 4.58 4.08 2pnjA1 CYS 323 HB2 -0.02 0.05 0.05 -0.04 2.97 3.01 2pnjA1 CYS 323 HB3 -0.01 0.05 -0.25 -0.04 2.97 2.72 2pnjA1 GLU 324 H -0.02 0.53 -0.16 -0.55 8.60 8.42 2pnjA1 GLU 324 HA -0.01 0.05 0.41 -0.75 4.29 3.98 2pnjA1 GLU 324 HB2 -0.02 0.11 0.15 -0.04 2.09 2.30 2pnjA1 GLU 324 HB3 -0.01 -0.07 0.05 -0.04 1.99 1.92 2pnjA1 GLU 324 HG2 -0.01 -0.06 0.07 -0.04 2.34 2.30 2pnjA1 GLU 324 HG3 -0.01 0.06 0.03 -0.04 2.34 2.37 2pnjA1 ARG 325 H -0.01 0.37 -0.60 -0.55 8.46 7.66 2pnjA1 ARG 325 HA -0.01 0.10 0.74 -0.75 4.34 4.41 2pnjA1 ARG 325 HB2 -0.01 0.10 0.10 -0.04 1.90 2.04 2pnjA1 ARG 325 HB3 -0.01 -0.07 0.16 -0.04 1.80 1.83 2pnjA1 ARG 325 HG2 -0.01 -0.06 -0.01 -0.04 1.67 1.54 2pnjA1 ARG 325 HG3 -0.01 -0.01 -0.21 -0.04 1.67 1.40 2pnjA1 ARG 325 HD2 -0.01 0.13 -0.12 -0.04 3.22 3.18 2pnjA1 ARG 325 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.07 2pnjA1 GLY 326 H -0.01 0.50 -0.17 -0.55 8.43 8.21 2pnjA1 GLY 326 HA2 -0.01 0.01 0.27 -0.51 4.01 3.77 2pnjA1 GLY 326 HA3 -0.01 0.06 0.37 -0.51 4.01 3.92 2pnjA1 ARG 327 H -0.01 0.52 -0.16 -0.55 8.46 8.26 2pnjA1 ARG 327 HA -0.02 0.12 0.84 -0.75 4.34 4.53 2pnjA1 ARG 327 HB2 -0.02 -0.04 0.09 -0.04 1.90 1.89 2pnjA1 ARG 327 HB3 -0.03 0.02 0.05 -0.04 1.80 1.80 2pnjA1 ARG 327 HG2 -0.02 0.07 -0.14 -0.04 1.67 1.53 2pnjA1 ARG 327 HG3 -0.02 -0.06 -0.04 -0.04 1.67 1.51 2pnjA1 ARG 327 HD2 -0.02 0.07 -0.44 -0.04 3.22 2.79 2pnjA1 ARG 327 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.05 2pnjA1 LYS 328 H -0.01 0.25 0.02 -0.55 8.42 8.13 2pnjA1 LYS 328 HA 0.00 0.18 0.62 -0.75 4.32 4.38 2pnjA1 LYS 328 HB2 0.01 0.06 0.05 -0.04 1.87 1.94 2pnjA1 LYS 328 HB3 0.01 -0.33 0.25 -0.04 1.79 1.68 2pnjA1 LYS 328 HG2 0.00 0.02 -0.13 -0.04 1.46 1.31 2pnjA1 LYS 328 HG3 -0.00 -0.03 -0.32 -0.04 1.46 1.06 2pnjA1 LYS 328 HD2 0.00 -0.06 -0.02 -0.04 1.69 1.57 2pnjA1 LYS 328 HD3 0.00 0.19 0.04 -0.04 1.68 1.87 2pnjA1 LYS 328 HE2 -0.00 -0.05 -0.00 -0.04 2.99 2.89 2pnjA1 LYS 328 HE3 -0.00 -0.07 0.00 -0.04 2.99 2.88 2pnjA1 ASN 329 H -0.01 0.17 -0.09 -0.55 8.53 8.06 2pnjA1 ASN 329 HA 0.13 0.35 1.07 -0.75 4.76 5.55 2pnjA1 ASN 329 HB2 -0.05 0.07 0.01 -0.04 2.88 2.86 2pnjA1 ASN 329 HB3 -0.08 0.04 -0.02 -0.04 2.79 2.69 2pnjA1 ASN 329 HD21 0.04 0.00 -0.09 -0.04 7.03 6.94 2pnjA1 ASN 329 HD22 0.00 0.03 -0.05 -0.04 7.74 7.68 2pnjA1 ILE 330 H 0.21 0.56 0.27 -0.55 8.25 8.74 2pnjA1 ILE 330 HA -0.02 0.36 0.93 -0.75 4.18 4.69 2pnjA1 ILE 330 HB 0.05 -0.01 0.10 -0.04 1.89 1.98 2pnjA1 ILE 330 HG12 -0.01 0.02 -0.18 -0.04 1.49 1.27 2pnjA1 ILE 330 HG13 0.00 -0.08 -0.68 -0.04 1.21 0.42 2pnjA1 ILE 330 HG23 0.00 -0.03 -0.26 -0.04 0.93 0.59 2pnjA1 ILE 330 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.76 2pnjA1 LEU 331 H -0.02 0.70 0.30 -0.55 8.37 8.80 2pnjA1 LEU 331 HA 0.17 0.18 0.89 -0.75 4.35 4.84 2pnjA1 LEU 331 HB2 0.10 0.05 -0.10 -0.04 1.64 1.65 2pnjA1 LEU 331 HB3 -0.07 -0.02 0.05 -0.04 1.64 1.56 2pnjA1 LEU 331 HG -0.06 -0.06 -0.37 -0.04 1.64 1.11 2pnjA1 LEU 331 HD13 0.12 0.02 -0.23 -0.04 0.93 0.80 2pnjA1 LEU 331 HD23 0.02 0.00 -0.12 -0.04 0.89 0.75 2pnjA1 LEU 332 H 0.01 0.79 0.37 -0.55 8.37 9.00 2pnjA1 LEU 332 HA -0.08 0.24 0.79 -0.75 4.35 4.55 2pnjA1 LEU 332 HB2 -0.00 0.01 0.20 -0.04 1.64 1.81 2pnjA1 LEU 332 HB3 -0.01 -0.10 -0.03 -0.04 1.64 1.46 2pnjA1 LEU 332 HG 0.01 0.10 -0.11 -0.04 1.64 1.60 2pnjA1 LEU 332 HD13 0.04 -0.03 -0.12 -0.04 0.93 0.78 2pnjA1 LEU 332 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.72 2pnjA1 VAL 333 H -0.15 0.64 0.31 -0.55 8.24 8.48 2pnjA1 VAL 333 HA -0.06 0.22 0.96 -0.75 4.13 4.50 2pnjA1 VAL 333 HB -0.45 -0.10 0.07 -0.04 2.12 1.59 2pnjA1 VAL 333 HG13 -0.06 0.01 -0.25 -0.04 0.97 0.63 2pnjA1 VAL 333 HG23 -0.37 0.04 -0.29 -0.04 0.95 0.29 2pnjA1 PRO 334 HA 0.04 0.18 0.61 -0.51 4.44 4.76 2pnjA1 PRO 334 HB2 0.12 0.05 0.16 -0.04 2.28 2.57 2pnjA1 PRO 334 HB3 0.12 -0.10 0.06 -0.04 2.02 2.06 2pnjA1 PRO 334 HG2 0.05 0.05 -0.00 -0.04 2.03 2.09 2pnjA1 PRO 334 HG3 0.04 -0.01 -0.01 -0.04 2.03 2.00 2pnjA1 PRO 334 HD2 0.06 0.18 0.08 -0.04 3.68 3.96 2pnjA1 PRO 334 HD3 0.01 0.26 0.01 -0.04 3.65 3.89 2pnjA1 ILE 335 H -0.03 0.40 0.33 -0.55 8.25 8.41 2pnjA1 ILE 335 HA -0.60 0.23 0.56 -0.75 4.18 3.61 2pnjA1 ILE 335 HB -0.01 0.08 -0.01 -0.04 1.89 1.91 2pnjA1 ILE 335 HG12 -0.43 -0.01 -0.07 -0.04 1.49 0.95 2pnjA1 ILE 335 HG13 -0.42 -0.03 0.07 -0.04 1.21 0.79 2pnjA1 ILE 335 HG23 -0.16 0.00 -0.21 -0.04 0.93 0.52 2pnjA1 ILE 335 HD13 -0.96 0.02 -0.07 -0.04 0.88 -0.17 2pnjA1 ALA 336 H 0.08 0.04 -0.03 -0.55 8.40 7.94 2pnjA1 ALA 336 HA 0.06 0.30 1.02 -0.75 4.34 4.97 2pnjA1 ALA 336 HB3 0.23 -0.03 0.09 -0.04 1.41 1.67 2pnjA1 ALA 337 H 0.15 0.29 -0.11 -0.55 8.40 8.18 2pnjA1 ALA 337 HA 0.00 0.19 0.73 -0.75 4.34 4.51 2pnjA1 ALA 337 HB3 0.03 -0.01 0.02 -0.04 1.41 1.41 2pnjA1 THR 338 H -0.15 0.16 0.17 -0.55 8.28 7.90 2pnjA1 THR 338 HA -0.34 0.24 0.83 -0.75 4.39 4.36 2pnjA1 THR 338 HB -0.86 0.01 0.12 -0.04 4.32 3.56 2pnjA1 THR 338 HG23 0.01 0.03 -0.11 -0.04 1.22 1.11 2pnjA1 SER 339 H -0.20 0.15 0.01 -0.55 8.46 7.87 2pnjA1 SER 339 HA -0.36 0.02 0.72 -0.75 4.49 4.12 2pnjA1 SER 339 HB2 -0.05 -0.03 -0.07 -0.04 3.95 3.75 2pnjA1 SER 339 HB3 0.01 0.03 0.05 -0.04 3.93 3.98 2pnjA1 ASP 340 H -0.30 0.16 0.11 -0.55 8.40 7.82 2pnjA1 ASP 340 HA 0.16 0.05 0.68 -0.75 4.63 4.77 2pnjA1 ASP 340 HB2 0.19 0.02 0.12 -0.04 2.71 3.00 2pnjA1 ASP 340 HB3 0.17 0.05 0.03 -0.04 2.70 2.91 2pnjA1 HIS 341 H 0.26 0.20 0.31 -0.55 8.41 8.63 2pnjA1 HIS 341 HA 0.09 0.15 0.53 -0.75 4.63 4.65 2pnjA1 HIS 341 HB2 0.07 -0.08 0.16 -0.04 3.26 3.38 2pnjA1 HIS 341 HB3 0.07 0.20 -0.12 -0.04 3.20 3.31 2pnjA1 HIS 341 HD2 0.12 0.07 0.00 -0.04 6.97 7.13 2pnjA1 HIS 341 HE1 0.07 0.07 -0.03 -0.04 7.75 7.82 2pnjA1 ILE 342 H 0.09 0.24 0.15 -0.55 8.25 8.18 2pnjA1 ILE 342 HA -0.12 0.13 0.33 -0.75 4.18 3.76 2pnjA1 ILE 342 HB -0.14 0.05 0.11 -0.04 1.89 1.88 2pnjA1 ILE 342 HG12 -0.37 0.09 -0.02 -0.04 1.49 1.14 2pnjA1 ILE 342 HG13 -0.18 -0.07 -0.01 -0.04 1.21 0.91 2pnjA1 ILE 342 HG23 0.03 0.02 -0.00 -0.04 0.93 0.93 2pnjA1 ILE 342 HD13 -0.91 0.01 -0.12 -0.04 0.88 -0.18 2pnjA1 GLU 343 H -0.55 0.09 -0.22 -0.55 8.60 7.38 2pnjA1 GLU 343 HA -0.14 0.08 0.40 -0.75 4.29 3.87 2pnjA1 GLU 343 HB2 -0.86 -0.02 0.02 -0.04 2.09 1.18 2pnjA1 GLU 343 HB3 -0.11 0.07 -0.07 -0.04 1.99 1.84 2pnjA1 GLU 343 HG2 0.03 0.04 -0.01 -0.04 2.34 2.36 2pnjA1 GLU 343 HG3 -0.04 -0.04 0.02 -0.04 2.34 2.24 2pnjA1 THR 344 H -0.23 0.11 -0.18 -0.55 8.28 7.43 2pnjA1 THR 344 HA -0.05 0.18 0.81 -0.75 4.39 4.57 2pnjA1 THR 344 HB 0.02 0.15 0.03 -0.04 4.32 4.47 2pnjA1 THR 344 HG23 0.09 0.00 -0.05 -0.04 1.22 1.22 2pnjA1 LEU 345 H -0.02 0.44 0.16 -0.55 8.37 8.40 2pnjA1 LEU 345 HA -0.01 0.15 0.30 -0.75 4.35 4.03 2pnjA1 LEU 345 HB2 0.03 -0.04 0.05 -0.04 1.64 1.63 2pnjA1 LEU 345 HB3 0.03 0.13 0.04 -0.04 1.64 1.80 2pnjA1 LEU 345 HG 0.08 -0.21 0.11 -0.04 1.64 1.58 2pnjA1 LEU 345 HD13 0.12 0.02 -0.01 -0.04 0.93 1.02 2pnjA1 LEU 345 HD23 0.05 0.03 -0.01 -0.04 0.89 0.92 2pnjA1 TYR 346 H -0.01 0.21 -0.07 -0.55 8.29 7.87 2pnjA1 TYR 346 HA -0.12 0.26 0.92 -0.75 4.56 4.86 2pnjA1 TYR 346 HB2 -0.19 0.08 0.02 -0.04 3.06 2.92 2pnjA1 TYR 346 HB3 -0.21 0.03 0.18 -0.04 2.98 2.94 2pnjA1 TYR 346 HD2 -0.14 0.03 -0.05 -0.04 7.15 6.94 2pnjA1 TYR 346 HE2 -0.09 0.04 -0.02 -0.04 6.85 6.73 2pnjA1 GLU 347 H -0.07 0.45 0.12 -0.55 8.60 8.55 2pnjA1 GLU 347 HA -0.53 0.03 0.38 -0.75 4.29 3.42 2pnjA1 GLU 347 HB2 -0.11 -0.02 0.13 -0.04 2.09 2.05 2pnjA1 GLU 347 HB3 -0.22 0.16 0.21 -0.04 1.99 2.09 2pnjA1 GLU 347 HG2 -0.93 0.01 -0.07 -0.04 2.34 1.31 2pnjA1 GLU 347 HG3 -0.31 0.03 0.05 -0.04 2.34 2.08 2pnjA1 LEU 348 H -0.22 0.40 -0.05 -0.55 8.37 7.96 2pnjA1 LEU 348 HA -0.15 0.03 0.51 -0.75 4.35 3.99 2pnjA1 LEU 348 HB2 -0.07 0.11 0.23 -0.04 1.64 1.87 2pnjA1 LEU 348 HB3 -0.02 0.05 -0.05 -0.04 1.64 1.59 2pnjA1 LEU 348 HG -0.03 0.13 0.07 -0.04 1.64 1.77 2pnjA1 LEU 348 HD13 0.02 -0.01 -0.09 -0.04 0.93 0.81 2pnjA1 LEU 348 HD23 0.13 -0.03 -0.12 -0.04 0.89 0.83 2pnjA1 ASP 349 H -0.14 0.38 -0.23 -0.55 8.40 7.87 2pnjA1 ASP 349 HA -0.07 0.08 0.29 -0.75 4.63 4.18 2pnjA1 ASP 349 HB2 -0.08 0.24 0.12 -0.04 2.71 2.95 2pnjA1 ASP 349 HB3 -0.06 0.01 0.02 -0.04 2.70 2.64 2pnjA1 ILE 350 H -0.31 0.31 -0.25 -0.55 8.25 7.46 2pnjA1 ILE 350 HA -0.15 0.21 0.93 -0.75 4.18 4.41 2pnjA1 ILE 350 HB -0.54 0.01 0.23 -0.04 1.89 1.55 2pnjA1 ILE 350 HG12 -0.08 0.02 -0.03 -0.04 1.49 1.36 2pnjA1 ILE 350 HG13 -0.10 0.10 -0.04 -0.04 1.21 1.13 2pnjA1 ILE 350 HG23 -0.15 -0.01 -0.09 -0.04 0.93 0.64 2pnjA1 ILE 350 HD13 0.04 -0.02 0.00 -0.04 0.88 0.86 2pnjA1 GLU 351 H -0.69 0.58 0.18 -0.55 8.60 8.13 2pnjA1 GLU 351 HA -0.24 0.03 0.46 -0.75 4.29 3.79 2pnjA1 GLU 351 HB2 -0.78 -0.01 0.14 -0.04 2.09 1.39 2pnjA1 GLU 351 HB3 -0.69 0.16 0.19 -0.04 1.99 1.62 2pnjA1 GLU 351 HG2 -0.05 -0.00 0.07 -0.04 2.34 2.32 2pnjA1 GLU 351 HG3 -0.13 0.01 0.06 -0.04 2.34 2.24 2pnjA1 TYR 352 H -0.24 0.30 -0.17 -0.55 8.29 7.63 2pnjA1 TYR 352 HA -0.07 0.09 0.90 -0.75 4.56 4.72 2pnjA1 TYR 352 HB2 -0.07 0.16 0.08 -0.04 3.06 3.18 2pnjA1 TYR 352 HB3 -0.05 -0.01 -0.06 -0.04 2.98 2.82 2pnjA1 TYR 352 HD2 -0.06 0.07 -0.25 -0.04 7.15 6.86 2pnjA1 TYR 352 HE2 -0.05 -0.03 -0.07 -0.04 6.85 6.66 2pnjA1 SER 353 H -0.02 0.37 -0.10 -0.55 8.46 8.17 2pnjA1 SER 353 HA 0.02 0.06 0.44 -0.75 4.49 4.25 2pnjA1 SER 353 HB2 -0.04 0.07 0.17 -0.04 3.95 4.11 2pnjA1 SER 353 HB3 -0.03 0.04 -0.01 -0.04 3.93 3.90 2pnjA1 GLN 354 H -0.05 0.07 -0.36 -0.55 8.47 7.58 2pnjA1 GLN 354 HA -0.03 0.24 0.95 -0.75 4.36 4.77 2pnjA1 GLN 354 HB2 -0.07 0.14 0.26 -0.04 2.15 2.44 2pnjA1 GLN 354 HB3 -0.04 -0.05 0.04 -0.04 2.02 1.93 2pnjA1 GLN 354 HG2 -0.04 -0.01 0.01 -0.04 2.40 2.33 2pnjA1 GLN 354 HG3 -0.05 0.25 0.06 -0.04 2.39 2.60 2pnjA1 GLN 354 HE21 -0.03 -0.05 0.00 -0.04 6.97 6.85 2pnjA1 GLN 354 HE22 -0.04 0.03 0.01 -0.04 7.69 7.64 2pnjA1 VAL 355 H -0.04 0.35 -0.05 -0.55 8.24 7.94 2pnjA1 VAL 355 HA -0.02 0.09 0.30 -0.75 4.13 3.75 2pnjA1 VAL 355 HB -0.02 0.13 0.25 -0.04 2.12 2.43 2pnjA1 VAL 355 HG13 -0.00 -0.01 -0.06 -0.04 0.97 0.86 2pnjA1 VAL 355 HG23 -0.04 0.02 0.02 -0.04 0.95 0.91 2pnjA1 LEU 356 H 0.02 0.35 0.12 -0.55 8.37 8.31 2pnjA1 LEU 356 HA 0.00 0.01 0.31 -0.75 4.35 3.92 2pnjA1 LEU 356 HB2 0.04 -0.00 0.19 -0.04 1.64 1.83 2pnjA1 LEU 356 HB3 0.05 0.09 0.24 -0.04 1.64 1.98 2pnjA1 LEU 356 HG -0.03 0.06 -0.26 -0.04 1.64 1.36 2pnjA1 LEU 356 HD13 -0.04 -0.01 -0.03 -0.04 0.93 0.81 2pnjA1 LEU 356 HD23 -0.15 0.02 0.02 -0.04 0.89 0.74 2pnjA1 ALA 357 H 0.01 0.26 -0.48 -0.55 8.40 7.64 2pnjA1 ALA 357 HA -0.01 -0.02 0.26 -0.75 4.34 3.82 2pnjA1 ALA 357 HB3 0.00 0.06 -0.06 -0.04 1.41 1.37 2pnjA1 LYS 358 H -0.01 0.39 -0.27 -0.55 8.42 7.98 2pnjA1 LYS 358 HA -0.01 0.04 0.60 -0.75 4.32 4.20 2pnjA1 GLU 359 H -0.01 0.48 -0.11 -0.55 8.60 8.42 2pnjA1 GLU 359 HA -0.01 -0.02 0.27 -0.75 4.29 3.79 2pnjA1 CYS 360 H -0.01 0.17 -0.92 -0.55 8.50 7.19 2pnjA1 CYS 360 HA -0.01 0.11 0.54 -0.75 4.58 4.47 2pnjA1 CYS 360 HB2 -0.01 0.07 0.05 -0.04 2.97 3.04 2pnjA1 CYS 360 HB3 -0.01 -0.04 -0.18 -0.04 2.97 2.70 2pnjA1 GLY 361 H -0.01 0.30 0.17 -0.55 8.43 8.35 2pnjA1 GLY 361 HA2 -0.00 0.03 0.30 -0.51 4.01 3.82 2pnjA1 GLY 361 HA3 -0.00 0.14 0.83 -0.51 4.01 4.47 2pnjA1 VAL 362 H -0.00 0.19 0.17 -0.55 8.24 8.05 2pnjA1 VAL 362 HA 0.01 0.03 0.46 -0.75 4.13 3.87 2pnjA1 VAL 362 HB 0.00 -0.03 0.09 -0.04 2.12 2.14 2pnjA1 VAL 362 HG13 0.00 0.01 -0.27 -0.04 0.97 0.67 2pnjA1 VAL 362 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.83 2pnjA1 GLU 363 H 0.02 0.28 0.29 -0.55 8.60 8.64 2pnjA1 GLU 363 HA 0.01 0.15 0.87 -0.75 4.29 4.57 2pnjA1 GLU 363 HB2 0.04 -0.01 0.07 -0.04 2.09 2.15 2pnjA1 GLU 363 HB3 0.03 -0.05 0.02 -0.04 1.99 1.95 2pnjA1 GLU 363 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 2pnjA1 GLU 363 HG3 0.01 0.09 -0.01 -0.04 2.34 2.39 2pnjA1 ASN 364 H 0.08 0.51 0.29 -0.55 8.53 8.87 2pnjA1 ASN 364 HA 0.01 0.15 0.56 -0.75 4.76 4.73 2pnjA1 ASN 364 HB2 0.30 -0.07 0.11 -0.04 2.88 3.19 2pnjA1 ASN 364 HB3 -0.01 0.01 -0.03 -0.04 2.79 2.71 2pnjA1 ASN 364 HD21 0.07 -0.02 -0.04 -0.04 7.03 7.00 2pnjA1 ASN 364 HD22 0.15 -0.06 -0.11 -0.04 7.74 7.69 2pnjA1 ILE 365 H -0.02 0.26 0.09 -0.55 8.25 8.03 2pnjA1 ILE 365 HA 0.10 0.31 0.88 -0.75 4.18 4.72 2pnjA1 ILE 365 HB 0.03 0.01 0.03 -0.04 1.89 1.91 2pnjA1 ILE 365 HG12 0.01 -0.07 -0.19 -0.04 1.49 1.20 2pnjA1 ILE 365 HG13 0.04 0.15 0.05 -0.04 1.21 1.41 2pnjA1 ILE 365 HG23 -0.00 -0.01 0.06 -0.04 0.93 0.94 2pnjA1 ILE 365 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 2pnjA1 ARG 366 H 0.09 0.65 0.33 -0.55 8.46 8.97 2pnjA1 ARG 366 HA -0.09 0.17 0.87 -0.75 4.34 4.55 2pnjA1 ARG 366 HB2 -0.13 -0.01 -0.06 -0.04 1.90 1.66 2pnjA1 ARG 366 HB3 -0.15 -0.00 0.01 -0.04 1.80 1.62 2pnjA1 ARG 366 HG2 -0.34 0.09 -0.24 -0.04 1.67 1.14 2pnjA1 ARG 366 HG3 -0.95 -0.05 -0.33 -0.04 1.67 0.29 2pnjA1 ARG 366 HD2 -0.81 0.07 -0.28 -0.04 3.22 2.16 2pnjA1 ARG 366 HD3 -0.89 0.07 -0.19 -0.04 3.22 2.17 2pnjA1 ARG 367 H -0.03 0.25 0.13 -0.55 8.46 8.26 2pnjA1 ARG 367 HA -0.00 0.23 0.97 -0.75 4.34 4.79 2pnjA1 ARG 367 HB2 -0.01 -0.04 -0.09 -0.04 1.90 1.73 2pnjA1 ARG 367 HB3 -0.01 -0.04 0.05 -0.04 1.80 1.76 2pnjA1 ARG 367 HG2 0.01 0.36 -0.25 -0.04 1.67 1.74 2pnjA1 ARG 367 HG3 0.00 0.01 -0.05 -0.04 1.67 1.60 2pnjA1 ARG 367 HD2 0.01 -0.12 -0.04 -0.04 3.22 3.03 2pnjA1 ARG 367 HD3 -0.01 -0.07 -0.06 -0.04 3.22 3.04 2pnjA1 ALA 368 H 0.00 0.49 0.17 -0.55 8.40 8.51 2pnjA1 ALA 368 HA 0.02 0.06 0.44 -0.75 4.34 4.10 2pnjA1 ALA 368 HB3 0.06 -0.01 -0.04 -0.04 1.41 1.37 2pnjA1 GLU 369 H -0.01 0.13 0.14 -0.55 8.60 8.32 2pnjA1 GLU 369 HA -0.02 0.00 0.38 -0.75 4.29 3.90 2pnjA1 GLU 369 HB2 -0.09 0.03 0.11 -0.04 2.09 2.10 2pnjA1 GLU 369 HB3 -0.24 -0.01 0.13 -0.04 1.99 1.83 2pnjA1 GLU 369 HG2 -0.06 0.28 -0.24 -0.04 2.34 2.28 2pnjA1 GLU 369 HG3 -0.10 -0.14 0.03 -0.04 2.34 2.10 2pnjA1 SER 370 H -0.05 0.01 0.11 -0.55 8.46 7.99 2pnjA1 SER 370 HA -0.04 0.18 0.42 -0.75 4.49 4.29 2pnjA1 SER 370 HB2 -0.23 -0.08 -0.02 -0.04 3.95 3.58 2pnjA1 SER 370 HB3 -0.21 -0.13 -0.25 -0.04 3.93 3.31 2pnjA1 LEU 371 H -0.35 0.13 -0.01 -0.55 8.37 7.59 2pnjA1 LEU 371 HA -0.47 0.09 0.22 -0.75 4.35 3.44 2pnjA1 LEU 371 HB2 -0.92 0.19 0.21 -0.04 1.64 1.08 2pnjA1 LEU 371 HB3 -0.85 -0.06 0.06 -0.04 1.64 0.75 2pnjA1 LEU 371 HG -0.72 0.02 0.09 -0.04 1.64 1.00 2pnjA1 LEU 371 HD13 -1.05 -0.01 0.01 -0.04 0.93 -0.15 2pnjA1 LEU 371 HD23 -0.84 0.01 -0.16 -0.04 0.89 -0.15 2pnjA1 ASN 372 H -0.52 0.17 -0.04 -0.55 8.53 7.60 2pnjA1 ASN 372 HA -0.78 -0.06 0.37 -0.75 4.76 3.54 2pnjA1 ASN 372 HB2 -0.75 0.22 -0.27 -0.04 2.88 2.04 2pnjA1 ASN 372 HB3 -2.56 -0.01 0.12 -0.04 2.79 0.30 2pnjA1 ASN 372 HD21 -0.41 -0.10 0.02 -0.04 7.03 6.50 2pnjA1 ASN 372 HD22 -0.57 0.13 -0.03 -0.04 7.74 7.23 2pnjA1 GLY 373 H -0.41 0.11 0.14 -0.55 8.43 7.72 2pnjA1 GLY 373 HA2 0.20 0.13 0.52 -0.51 4.01 4.35 2pnjA1 GLY 373 HA3 0.28 -0.02 0.33 -0.51 4.01 4.09 2pnjA1 ASN 374 H -0.03 0.67 -0.05 -0.55 8.53 8.58 2pnjA1 ASN 374 HA 0.07 0.10 0.51 -0.75 4.76 4.68 2pnjA1 ASN 374 HB2 0.06 0.20 0.19 -0.04 2.88 3.29 2pnjA1 ASN 374 HB3 0.02 -0.12 0.15 -0.04 2.79 2.80 2pnjA1 ASN 374 HD21 0.11 0.02 0.02 -0.04 7.03 7.14 2pnjA1 ASN 374 HD22 0.19 0.10 0.04 -0.04 7.74 8.03 2pnjA1 PRO 375 HA 0.04 0.07 0.50 -0.51 4.44 4.55 2pnjA1 PRO 375 HB2 0.02 0.03 0.04 -0.04 2.28 2.33 2pnjA1 PRO 375 HB3 0.03 0.09 0.14 -0.04 2.02 2.24 2pnjA1 PRO 375 HG2 0.03 -0.00 0.09 -0.04 2.03 2.11 2pnjA1 PRO 375 HG3 0.04 0.08 0.11 -0.04 2.03 2.21 2pnjA1 PRO 375 HD2 0.05 0.04 0.27 -0.04 3.68 4.01 2pnjA1 PRO 375 HD3 0.06 0.28 0.29 -0.04 3.65 4.23 2pnjA1 LEU 376 H 0.04 0.17 -0.17 -0.55 8.37 7.87 2pnjA1 LEU 376 HA 0.01 0.11 0.57 -0.75 4.35 4.29 2pnjA1 LEU 376 HB2 0.03 0.04 0.07 -0.04 1.64 1.74 2pnjA1 LEU 376 HB3 0.03 0.02 -0.03 -0.04 1.64 1.62 2pnjA1 LEU 376 HG 0.02 -0.03 -0.05 -0.04 1.64 1.54 2pnjA1 LEU 376 HD13 0.02 0.01 0.02 -0.04 0.93 0.93 2pnjA1 LEU 376 HD23 0.02 0.01 -0.08 -0.04 0.89 0.81 2pnjA1 PHE 377 H 0.13 0.34 -0.39 -0.55 8.34 7.87 2pnjA1 PHE 377 HA -0.06 0.04 0.47 -0.75 4.62 4.31 2pnjA1 PHE 377 HB2 -0.14 -0.04 0.04 -0.04 3.15 2.97 2pnjA1 PHE 377 HB3 -0.08 0.28 0.05 -0.04 3.06 3.27 2pnjA1 PHE 377 HD2 -0.05 0.07 -0.05 -0.04 7.28 7.20 2pnjA1 PHE 377 HE2 0.18 -0.01 -0.06 -0.04 7.38 7.45 2pnjA1 PHE 377 HZ 0.22 -0.01 -0.04 -0.04 7.32 7.45 2pnjA1 SER 378 H -0.01 0.31 -0.12 -0.55 8.46 8.10 2pnjA1 SER 378 HA -0.33 0.08 0.57 -0.75 4.49 4.06 2pnjA1 SER 378 HB2 -0.09 -0.03 -0.15 -0.04 3.95 3.63 2pnjA1 SER 378 HB3 -0.09 0.08 0.14 -0.04 3.93 4.02 2pnjA1 LYS 379 H -0.07 0.33 -0.39 -0.55 8.42 7.74 2pnjA1 LYS 379 HA -0.08 0.07 0.51 -0.75 4.32 4.06 2pnjA1 LYS 379 HB2 -0.03 0.15 0.14 -0.04 1.87 2.10 2pnjA1 LYS 379 HB3 -0.03 0.10 0.06 -0.04 1.79 1.88 2pnjA1 LYS 379 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.33 2pnjA1 LYS 379 HG3 -0.02 0.03 0.02 -0.04 1.46 1.45 2pnjA1 ALA 380 H -0.14 0.49 -0.17 -0.55 8.40 8.03 2pnjA1 ALA 380 HA -0.12 -0.02 0.51 -0.75 4.34 3.95 2pnjA1 ALA 380 HB3 -0.18 0.03 -0.02 -0.04 1.41 1.21 2pnjA1 LEU 381 H -0.48 0.52 -0.22 -0.55 8.37 7.65 2pnjA1 LEU 381 HA -0.37 0.00 0.39 -0.75 4.35 3.62 2pnjA1 LEU 381 HB2 -0.33 0.17 0.19 -0.04 1.64 1.63 2pnjA1 LEU 381 HB3 -0.19 -0.02 -0.03 -0.04 1.64 1.37 2pnjA1 LEU 381 HG -1.09 0.19 0.03 -0.04 1.64 0.73 2pnjA1 LEU 381 HD13 -0.32 -0.00 -0.09 -0.04 0.93 0.48 2pnjA1 LEU 381 HD23 -0.70 -0.02 -0.07 -0.04 0.89 0.05 2pnjA1 ALA 382 H -0.18 0.61 -0.08 -0.55 8.40 8.19 2pnjA1 ALA 382 HA -0.13 0.02 0.42 -0.75 4.34 3.90 2pnjA1 ALA 382 HB3 -0.11 0.03 0.12 -0.04 1.41 1.41 2pnjA1 ASP 383 H -0.12 0.53 -0.25 -0.55 8.40 8.01 2pnjA1 ASP 383 HA 0.05 0.04 0.41 -0.75 4.63 4.37 2pnjA1 ASP 383 HB2 0.05 0.07 0.11 -0.04 2.71 2.90 2pnjA1 ASP 383 HB3 -0.02 0.03 0.18 -0.04 2.70 2.84 2pnjA1 LEU 384 H -0.31 0.62 -0.17 -0.55 8.37 7.96 2pnjA1 LEU 384 HA -0.18 -0.03 0.44 -0.75 4.35 3.83 2pnjA1 LEU 384 HB2 -0.53 0.19 0.17 -0.04 1.64 1.43 2pnjA1 LEU 384 HB3 -0.69 -0.03 -0.06 -0.04 1.64 0.82 2pnjA1 LEU 384 HG -0.84 -0.06 0.04 -0.04 1.64 0.74 2pnjA1 LEU 384 HD13 -0.98 -0.01 -0.08 -0.04 0.93 -0.19 2pnjA1 LEU 384 HD23 -0.07 -0.02 0.03 -0.04 0.89 0.78 2pnjA1 VAL 385 H -0.27 0.49 -0.15 -0.55 8.24 7.75 2pnjA1 VAL 385 HA -0.27 0.02 0.41 -0.75 4.13 3.54 2pnjA1 VAL 385 HB -0.14 0.06 0.09 -0.04 2.12 2.09 2pnjA1 VAL 385 HG13 -0.05 0.00 -0.16 -0.04 0.97 0.73 2pnjA1 VAL 385 HG23 -0.32 0.03 -0.05 -0.04 0.95 0.57 2pnjA1 HIS 386 H 0.00 0.71 -0.05 -0.55 8.41 8.53 2pnjA1 HIS 386 HA -0.05 0.02 0.34 -0.75 4.63 4.19 2pnjA1 HIS 386 HB2 -0.08 0.05 0.09 -0.04 3.26 3.28 2pnjA1 HIS 386 HB3 -0.04 0.02 0.13 -0.04 3.20 3.27 2pnjA1 HIS 386 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.89 2pnjA1 HIS 386 HE1 -0.01 0.00 -0.01 -0.04 7.75 7.69 2pnjA1 SER 387 H -0.03 0.63 -0.17 -0.55 8.46 8.34 2pnjA1 SER 387 HA -0.17 0.03 0.36 -0.75 4.49 3.95 2pnjA1 SER 387 HB2 -0.00 0.00 -0.05 -0.04 3.95 3.86 2pnjA1 SER 387 HB3 -0.03 -0.06 0.05 -0.04 3.93 3.85 2pnjA1 HIS 388 H 0.02 0.45 -0.22 -0.55 8.41 8.11 2pnjA1 HIS 388 HA -0.06 -0.05 0.51 -0.75 4.63 4.28 2pnjA1 HIS 388 HB2 -0.16 -0.02 0.10 -0.04 3.26 3.15 2pnjA1 HIS 388 HB3 -0.14 0.12 0.14 -0.04 3.20 3.28 2pnjA1 HIS 388 HD2 -0.06 0.02 -0.24 -0.04 6.97 6.64 2pnjA1 HIS 388 HE1 0.02 0.03 -0.33 -0.04 7.75 7.43 2pnjA1 ILE 389 H 0.04 0.66 -0.14 -0.55 8.25 8.26 2pnjA1 ILE 389 HA -0.07 0.05 0.42 -0.75 4.18 3.83 2pnjA1 ILE 389 HB 0.10 0.06 0.13 -0.04 1.89 2.15 2pnjA1 ILE 389 HG12 0.06 0.01 -0.06 -0.04 1.49 1.46 2pnjA1 ILE 389 HG13 0.10 -0.01 -0.06 -0.04 1.21 1.19 2pnjA1 ILE 389 HG23 0.06 -0.01 -0.16 -0.04 0.93 0.78 2pnjA1 ILE 389 HD13 0.13 -0.03 -0.16 -0.04 0.88 0.78 2pnjA1 GLN 390 H -0.07 0.59 0.01 -0.55 8.47 8.46 2pnjA1 GLN 390 HA -0.04 0.02 0.35 -0.75 4.36 3.94 2pnjA1 GLN 390 HB2 -0.14 0.03 0.08 -0.04 2.15 2.08 2pnjA1 GLN 390 HB3 -0.09 -0.06 0.04 -0.04 2.02 1.87 2pnjA1 GLN 390 HG2 -0.08 -0.04 0.03 -0.04 2.40 2.27 2pnjA1 GLN 390 HG3 -0.21 0.20 0.10 -0.04 2.39 2.43 2pnjA1 GLN 390 HE21 -0.19 -0.06 -0.02 -0.04 6.97 6.66 2pnjA1 GLN 390 HE22 -0.11 -0.00 -0.00 -0.04 7.69 7.53 2pnjA1 SER 391 H -0.09 0.39 -0.41 -0.55 8.46 7.81 2pnjA1 SER 391 HA -0.05 0.06 0.58 -0.75 4.49 4.32 2pnjA1 SER 391 HB2 -0.03 -0.12 0.13 -0.04 3.95 3.89 2pnjA1 SER 391 HB3 -0.04 0.13 0.14 -0.04 3.93 4.12 2pnjA1 ASN 392 H -0.13 0.46 -0.21 -0.55 8.53 8.10 2pnjA1 ASN 392 HA -0.12 0.09 0.30 -0.75 4.76 4.28 2pnjA1 ASN 392 HB2 -0.05 0.14 -0.10 -0.04 2.88 2.83 2pnjA1 ASN 392 HB3 -0.04 -0.03 0.16 -0.04 2.79 2.83 2pnjA1 ASN 392 HD21 -0.03 -0.06 -0.00 -0.04 7.03 6.89 2pnjA1 ASN 392 HD22 -0.06 0.01 0.05 -0.04 7.74 7.70 2pnjA1 GLU 393 H -0.14 -0.01 -0.53 -0.55 8.60 7.39 2pnjA1 GLU 393 HA -0.02 0.04 0.50 -0.75 4.29 4.06 2pnjA1 GLU 393 HB2 -0.03 -0.01 0.05 -0.04 2.09 2.05 2pnjA1 GLU 393 HB3 0.05 -0.04 -0.05 -0.04 1.99 1.91 2pnjA1 GLU 393 HG2 0.01 -0.00 0.08 -0.04 2.34 2.39 2pnjA1 GLU 393 HG3 -0.01 0.13 0.01 -0.04 2.34 2.42 2pnjA1 LEU 394 H 0.04 0.10 0.23 -0.55 8.37 8.20 2pnjA1 LEU 394 HA 0.14 0.20 0.84 -0.75 4.35 4.78 2pnjA1 LEU 394 HB2 0.09 -0.08 0.11 -0.04 1.64 1.72 2pnjA1 LEU 394 HB3 0.18 0.11 0.12 -0.04 1.64 2.01 2pnjA1 LEU 394 HG 0.03 0.03 0.00 -0.04 1.64 1.66 2pnjA1 LEU 394 HD13 0.03 -0.00 0.01 -0.04 0.93 0.93 2pnjA1 LEU 394 HD23 0.08 0.01 0.03 -0.04 0.89 0.96 2pnjA1 CYS 395 H 0.09 0.33 0.14 -0.55 8.50 8.51 2pnjA1 CYS 395 HA 0.06 0.21 0.51 -0.75 4.58 4.60 2pnjA1 CYS 395 HB2 -0.02 -0.17 0.13 -0.04 2.97 2.88 2pnjA1 CYS 395 HB3 0.05 0.21 -0.09 -0.04 2.97 3.10 2pnjA1 SER 396 H 0.02 0.02 0.15 -0.55 8.46 8.10 2pnjA1 SER 396 HA 0.04 0.20 0.60 -0.75 4.49 4.57 2pnjA1 SER 396 HB2 0.03 0.01 0.15 -0.04 3.95 4.10 2pnjA1 SER 396 HB3 0.05 0.06 0.14 -0.04 3.93 4.15 2pnjA1 LYS 397 H 0.02 0.20 0.18 -0.55 8.42 8.27 2pnjA1 LYS 397 HA 0.01 0.16 0.52 -0.75 4.32 4.26 2pnjA1 LYS 397 HB2 0.01 0.06 0.16 -0.04 1.87 2.06 2pnjA1 LYS 397 HB3 0.01 -0.05 0.07 -0.04 1.79 1.78 2pnjA1 LYS 397 HG2 0.01 0.02 -0.02 -0.04 1.46 1.42 2pnjA1 LYS 397 HG3 0.00 0.00 -0.11 -0.04 1.46 1.32 2pnjA1 LYS 397 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 2pnjA1 LYS 397 HD3 0.01 0.01 0.08 -0.04 1.68 1.73 2pnjA1 LYS 397 HE2 0.01 -0.01 0.05 -0.04 2.99 3.00 2pnjA1 LYS 397 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 2pnjA1 GLN 398 H -0.01 0.02 -0.23 -0.55 8.47 7.70 2pnjA1 GLN 398 HA -0.03 0.14 0.33 -0.75 4.36 4.04 2pnjA1 GLN 398 HB2 -0.06 -0.10 0.04 -0.04 2.15 1.99 2pnjA1 GLN 398 HB3 -0.12 0.05 -0.07 -0.04 2.02 1.84 2pnjA1 GLN 398 HG2 -0.00 -0.03 0.02 -0.04 2.40 2.35 2pnjA1 GLN 398 HG3 -0.01 -0.02 0.01 -0.04 2.39 2.33 2pnjA1 GLN 398 HE21 -0.00 0.05 0.00 -0.04 6.97 6.98 2pnjA1 GLN 398 HE22 -0.01 -0.05 0.01 -0.04 7.69 7.60 2pnjA1 LEU 399 H -0.07 0.19 -0.35 -0.55 8.37 7.60 2pnjA1 LEU 399 HA -0.19 0.05 0.28 -0.75 4.35 3.73 2pnjA1 LEU 399 HB2 -0.10 -0.18 0.07 -0.04 1.64 1.39 2pnjA1 LEU 399 HB3 -0.02 0.15 -0.01 -0.04 1.64 1.71 2pnjA1 LEU 399 HG 0.01 0.05 -0.02 -0.04 1.64 1.64 2pnjA1 LEU 399 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.76 2pnjA1 LEU 399 HD23 -0.03 0.01 -0.04 -0.04 0.89 0.79 2pnjA1 THR 400 H -0.02 0.28 -0.39 -0.55 8.28 7.61 2pnjA1 THR 400 HA 0.01 0.04 0.41 -0.75 4.39 4.10 2pnjA1 THR 400 HB 0.01 -0.03 0.11 -0.04 4.32 4.37 2pnjA1 THR 400 HG23 0.02 0.01 -0.01 -0.04 1.22 1.19 2pnjA1 LEU 401 H -0.03 0.44 -0.55 -0.55 8.37 7.68 2pnjA1 LEU 401 HA -0.00 0.10 0.88 -0.75 4.35 4.57 2pnjA1 LEU 401 HB2 -0.01 -0.04 -0.04 -0.04 1.64 1.51 2pnjA1 LEU 401 HB3 -0.02 0.03 0.14 -0.04 1.64 1.75 2pnjA1 LEU 401 HG -0.00 0.09 -0.17 -0.04 1.64 1.51 2pnjA1 LEU 401 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.90 2pnjA1 LEU 401 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.79 2pnjA1 SER 402 H 0.00 0.13 0.01 -0.55 8.46 8.06 2pnjA1 SER 402 HA 0.02 0.05 0.64 -0.75 4.49 4.43 2pnjA1 SER 402 HB2 0.01 0.06 0.04 -0.04 3.95 4.01 2pnjA1 SER 402 HB3 0.01 -0.07 0.06 -0.04 3.93 3.90 2pnjA1 CYS 403 H 0.03 -0.03 0.10 -0.55 8.50 8.04 2pnjA1 CYS 403 HA 0.02 0.20 0.45 -0.75 4.58 4.50 2pnjA1 CYS 403 HB2 0.01 -0.14 0.04 -0.04 2.97 2.84 2pnjA1 CYS 403 HB3 0.01 0.25 -0.13 -0.04 2.97 3.05 2pnjA1 PRO 404 HA 0.00 0.07 0.49 -0.51 4.44 4.49 2pnjA1 PRO 404 HB2 -0.00 0.06 0.08 -0.04 2.28 2.38 2pnjA1 PRO 404 HB3 -0.00 -0.00 0.13 -0.04 2.02 2.10 2pnjA1 PRO 404 HG2 0.00 0.00 0.10 -0.04 2.03 2.09 2pnjA1 PRO 404 HG3 0.00 0.05 0.12 -0.04 2.03 2.16 2pnjA1 PRO 404 HD2 0.00 0.09 0.34 -0.04 3.68 4.08 2pnjA1 PRO 404 HD3 0.01 0.15 0.26 -0.04 3.65 4.03 2pnjA1 LEU 405 H -0.00 0.33 -0.31 -0.55 8.37 7.85 2pnjA1 LEU 405 HA -0.00 0.21 0.80 -0.75 4.35 4.60 2pnjA1 LEU 405 HB2 -0.01 0.06 0.20 -0.04 1.64 1.84 2pnjA1 LEU 405 HB3 -0.01 -0.07 0.18 -0.04 1.64 1.70 2pnjA1 LEU 405 HG -0.01 -0.07 -0.35 -0.04 1.64 1.17 2pnjA1 LEU 405 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2pnjA1 LEU 405 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.84 2pnjA1 CYS 406 H 0.00 0.48 -0.25 -0.55 8.50 8.18 2pnjA1 CYS 406 HA -0.00 -0.06 0.47 -0.75 4.58 4.23 2pnjA1 CYS 406 HB2 0.01 -0.08 0.14 -0.04 2.97 3.00 2pnjA1 CYS 406 HB3 0.00 0.17 0.09 -0.04 2.97 3.19 2pnjA1 VAL 407 H -0.01 0.09 0.16 -0.55 8.24 7.94 2pnjA1 VAL 407 HA -0.00 0.24 0.78 -0.75 4.13 4.39 2pnjA1 VAL 407 HB -0.01 -0.02 0.19 -0.04 2.12 2.24 2pnjA1 VAL 407 HG13 -0.01 0.07 -0.13 -0.04 0.97 0.86 2pnjA1 VAL 407 HG23 -0.01 -0.01 0.02 -0.04 0.95 0.91 2pnjA1 ASN 408 H -0.00 0.10 -0.15 -0.55 8.53 7.93 2pnjA1 ASN 408 HA 0.00 0.29 0.89 -0.75 4.76 5.18 2pnjA1 ASN 408 HB2 -0.00 0.07 0.01 -0.04 2.88 2.92 2pnjA1 ASN 408 HB3 0.00 -0.08 0.17 -0.04 2.79 2.83 2pnjA1 ASN 408 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 2pnjA1 ASN 408 HD22 0.00 0.05 0.03 -0.04 7.74 7.78 2pnjA1 PRO 409 HA -0.00 0.12 0.34 -0.51 4.44 4.39 2pnjA1 PRO 409 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 2pnjA1 PRO 409 HB3 0.01 0.07 0.06 -0.04 2.02 2.12 2pnjA1 PRO 409 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 2pnjA1 PRO 409 HG3 0.01 0.09 0.01 -0.04 2.03 2.10 2pnjA1 PRO 409 HD2 0.01 0.05 0.18 -0.04 3.68 3.89 2pnjA1 PRO 409 HD3 0.00 0.36 0.23 -0.04 3.65 4.19 2pnjA1 VAL 410 H 0.01 0.10 -0.28 -0.55 8.24 7.53 2pnjA1 VAL 410 HA -0.05 0.16 0.53 -0.75 4.13 4.02 2pnjA1 VAL 410 HB 0.03 0.02 0.02 -0.04 2.12 2.15 2pnjA1 VAL 410 HG13 0.08 0.02 -0.01 -0.04 0.97 1.03 2pnjA1 VAL 410 HG23 0.03 -0.00 -0.07 -0.04 0.95 0.86 2pnjA1 CYS 411 H -0.01 0.30 -0.17 -0.55 8.50 8.08 2pnjA1 CYS 411 HA 0.01 0.02 0.22 -0.75 4.58 4.09 2pnjA1 CYS 411 HB2 0.01 0.09 0.09 -0.04 2.97 3.12 2pnjA1 CYS 411 HB3 0.04 0.02 0.06 -0.04 2.97 3.04 2pnjA1 ARG 412 H -0.03 0.20 -0.37 -0.55 8.46 7.71 2pnjA1 ARG 412 HA -0.01 0.08 0.37 -0.75 4.34 4.03 2pnjA1 ARG 412 HB2 -0.01 0.00 0.04 -0.04 1.90 1.89 2pnjA1 ARG 412 HB3 -0.03 0.11 0.04 -0.04 1.80 1.89 2pnjA1 ARG 412 HG2 -0.02 0.01 -0.21 -0.04 1.67 1.40 2pnjA1 ARG 412 HG3 -0.01 0.01 0.02 -0.04 1.67 1.65 2pnjA1 ARG 412 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2pnjA1 ARG 412 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.15 2pnjA1 GLU 413 H -0.14 0.20 -0.21 -0.55 8.60 7.90 2pnjA1 GLU 413 HA -0.17 0.08 0.55 -0.75 4.29 3.99 2pnjA1 GLU 413 HB2 -0.59 0.04 0.17 -0.04 2.09 1.67 2pnjA1 GLU 413 HB3 -0.95 0.02 -0.01 -0.04 1.99 1.01 2pnjA1 GLU 413 HG2 -0.10 0.11 0.09 -0.04 2.34 2.40 2pnjA1 GLU 413 HG3 -0.04 -0.02 0.00 -0.04 2.34 2.24 2pnjA1 THR 414 H -0.28 0.60 -0.04 -0.55 8.28 8.01 2pnjA1 THR 414 HA -0.11 0.05 0.45 -0.75 4.39 4.02 2pnjA1 THR 414 HB 0.04 0.11 0.04 -0.04 4.32 4.48 2pnjA1 THR 414 HG23 0.24 0.01 -0.30 -0.04 1.22 1.13 2pnjA1 LYS 415 H 0.03 0.51 -0.13 -0.55 8.42 8.27 2pnjA1 LYS 415 HA 0.19 -0.00 0.48 -0.75 4.32 4.23 2pnjA1 LYS 415 HB2 0.06 0.07 0.06 -0.04 1.87 2.01 2pnjA1 LYS 415 HB3 0.03 0.05 0.17 -0.04 1.79 1.99 2pnjA1 LYS 415 HG2 0.05 0.00 -0.39 -0.04 1.46 1.09 2pnjA1 LYS 415 HG3 0.05 -0.03 -0.14 -0.04 1.46 1.30 2pnjA1 LYS 415 HD2 0.02 0.07 -0.06 -0.04 1.69 1.67 2pnjA1 LYS 415 HD3 0.02 -0.07 -0.00 -0.04 1.68 1.58 2pnjA1 LYS 415 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 2pnjA1 LYS 415 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2pnjA1 SER 416 H 0.02 0.47 -0.15 -0.55 8.46 8.25 2pnjA1 SER 416 HA 0.05 0.00 0.44 -0.75 4.49 4.22 2pnjA1 SER 416 HB2 0.00 0.09 0.11 -0.04 3.95 4.11 2pnjA1 SER 416 HB3 0.02 -0.01 0.01 -0.04 3.93 3.91 2pnjA1 PHE 417 H 0.13 0.38 -0.34 -0.55 8.34 7.96 2pnjA1 PHE 417 HA -0.06 0.04 0.39 -0.75 4.62 4.23 2pnjA1 PHE 417 HB2 0.02 0.01 0.12 -0.04 3.15 3.26 2pnjA1 PHE 417 HB3 -0.19 0.15 0.13 -0.04 3.06 3.12 2pnjA1 PHE 417 HD2 -0.87 0.01 -0.10 -0.04 7.28 6.28 2pnjA1 PHE 417 HE2 -0.73 -0.01 -0.07 -0.04 7.38 6.54 2pnjA1 PHE 417 HZ -0.80 -0.01 -0.04 -0.04 7.32 6.44 2pnjA1 PHE 418 H 0.27 0.32 -0.31 -0.55 8.34 8.07 2pnjA1 PHE 418 HA -0.01 0.14 0.55 -0.75 4.62 4.54 2pnjA1 PHE 418 HB2 0.12 0.05 0.13 -0.04 3.15 3.40 2pnjA1 PHE 418 HB3 0.11 0.02 -0.07 -0.04 3.06 3.09 2pnjA1 PHE 418 HD2 0.21 0.19 -0.06 -0.04 7.28 7.58 2pnjA1 PHE 418 HE2 0.27 -0.00 -0.12 -0.04 7.38 7.48 2pnjA1 PHE 418 HZ 0.04 -0.07 -0.05 -0.04 7.32 7.19 2pnjA1 THR 419 H 0.15 0.70 0.12 -0.55 8.28 8.70 2pnjA1 THR 419 HA 0.09 -0.00 0.33 -0.75 4.39 4.06 2pnjA1 THR 419 HB 0.04 -0.03 0.06 -0.04 4.32 4.35 2pnjA1 THR 419 HG23 0.08 0.03 -0.05 -0.04 1.22 1.23 2pnjA1 SER 420 H -0.01 0.34 -0.58 -0.55 8.46 7.66 2pnjA1 SER 420 HA -0.01 0.05 0.38 -0.75 4.49 4.15 2pnjA1 SER 420 HB2 -0.06 0.17 0.02 -0.04 3.95 4.04 2pnjA1 SER 420 HB3 -0.04 -0.12 0.08 -0.04 3.93 3.82 2pnjA1 GLN 421 H -0.06 0.30 -0.35 -0.55 8.47 7.81 2pnjA1 GLN 421 HA -0.15 -0.07 0.40 -0.75 4.36 3.79 2pnjA1 GLN 421 HB2 0.01 0.03 0.15 -0.04 2.15 2.29 2pnjA1 GLN 421 HB3 -0.03 0.04 0.14 -0.04 2.02 2.14 2pnjA1 GLN 421 HG2 -0.25 0.16 0.27 -0.04 2.40 2.54 2pnjA1 GLN 421 HG3 0.01 0.15 0.14 -0.04 2.39 2.65 2pnjA1 GLN 421 HE21 -1.13 -0.10 0.06 -0.04 6.97 5.76 2pnjA1 GLN 421 HE22 -1.38 0.51 0.11 -0.04 7.69 6.90 2pnjA1 GLN 422 H -0.07 0.07 0.23 -0.55 8.47 8.15 2pnjA1 GLN 422 HA -0.03 -0.00 0.67 -0.75 4.36 4.25 2pnjA1 GLN 422 HB2 -0.04 0.01 0.18 -0.04 2.15 2.27 2pnjA1 GLN 422 HB3 -0.03 0.02 0.10 -0.04 2.02 2.06 2pnjA1 GLN 422 HG2 -0.02 0.03 -0.16 -0.04 2.40 2.20 2pnjA1 GLN 422 HG3 -0.02 -0.05 0.08 -0.04 2.39 2.36 2pnjA1 GLN 422 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 2pnjA1 GLN 422 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 2pnjA1 LEU 423 H -0.02 0.08 0.08 -0.55 8.37 7.96 2pnjA1 LEU 423 HA -0.01 -0.03 0.18 -0.75 4.35 3.74 2pnjA1 LEU 423 HB2 -0.01 0.46 0.62 -0.04 1.64 2.67 2pnjA1 LEU 423 HB3 -0.01 0.03 0.09 -0.04 1.64 1.71 2pnjA1 LEU 423 HG -0.02 0.04 -0.01 -0.04 1.64 1.61 2pnjA1 LEU 423 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.88 2pnjA1 LEU 423 HD23 -0.02 -0.03 -0.11 -0.04 0.89 0.70