============================================================================= 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 51.818 9.930 44.788 -99.200 -91.000 PHE 24 1.000 45.026 11.163 36.691 -99.200 -91.000 PHE 29 1.000 43.560 15.352 44.532 -99.200 -91.000 PHE 46 1.000 46.414 12.989 54.548 -99.200 -91.000 TYR 59 0.840 42.937 4.714 35.579 -99.200 -91.000 TRP 71 1.040 41.906 4.419 21.887 -99.200 -91.000 TRP6 71 1.020 41.760 3.118 19.909 -99.200 -91.000 HIS 93 0.900 50.443 20.500 7.834 -99.200 -91.000 TYR 95 0.840 51.137 12.826 16.781 -99.200 -91.000 TYR 96 0.840 55.338 18.858 18.464 -99.200 -91.000 PHE 99 1.000 47.901 12.627 27.111 -99.200 -91.000 TYR 101 0.840 45.604 17.875 35.736 -99.200 -91.000 HIS 103 0.900 56.028 12.755 32.872 -99.200 -91.000 PHE 124 1.000 42.199 20.067 16.852 -99.200 -91.000 TYR 127 0.840 38.894 17.731 27.594 -99.200 -91.000 TYR 130 0.840 36.713 27.141 26.890 -99.200 -91.000 TYR 143 0.840 49.694 34.041 31.027 -99.200 -91.000 TYR 145 0.840 57.152 26.365 28.302 -99.200 -91.000 TYR 146 0.840 55.519 30.103 25.119 -99.200 -91.000 TRP 154 1.040 52.285 29.319 20.826 -99.200 -91.000 TRP6 154 1.020 51.423 27.140 21.292 -99.200 -91.000 TRP 160 1.040 37.064 20.452 18.562 -99.200 -91.000 TRP6 160 1.020 36.918 18.157 18.012 -99.200 -91.000 HIS 163 0.900 34.306 19.356 11.638 -99.200 -91.000 HIS 164 0.900 31.308 18.704 7.991 -99.200 -91.000 PHE 170 1.000 30.392 12.072 19.663 -99.200 -91.000 HIS 173 0.900 31.982 5.041 16.398 -99.200 -91.000 HIS 180 0.900 26.535 -4.575 17.307 -99.200 -91.000 PHE 181 1.000 20.167 -1.706 22.509 -99.200 -91.000 PHE 193 1.000 22.767 11.762 22.659 -99.200 -91.000 HIS 196 0.900 33.755 14.747 34.987 -99.200 -91.000 TYR 209 0.840 31.114 19.906 29.894 -99.200 -91.000 TYR 226 0.840 14.843 15.368 16.002 -99.200 -91.000 TYR 230 0.840 17.221 13.989 22.541 -99.200 -91.000 TRP 234 1.040 24.295 16.708 32.791 -99.200 -91.000 TRP6 234 1.020 25.497 17.955 31.157 -99.200 -91.000 TRP 243 1.040 29.497 17.641 41.793 -99.200 -91.000 TRP6 243 1.020 31.327 17.010 40.430 -99.200 -91.000 HIS 274 0.900 37.265 9.046 28.802 -99.200 -91.000 TYR 279 0.840 35.447 1.262 37.833 -99.200 -91.000 TYR 285 0.840 27.438 4.944 36.152 -99.200 -91.000 PHE 310 1.000 38.201 12.301 16.603 -99.200 -91.000 HIS 319 0.900 42.781 22.656 4.161 -99.200 -91.000 HIS 321 0.900 43.111 27.732 13.963 -99.200 -91.000 PHE 350 1.000 50.501 32.889 24.789 -99.200 -91.000 PHE 351 1.000 46.152 30.748 23.033 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pnjB1 ARG 65 HA -0.01 -0.10 0.17 -0.75 4.34 3.65 2pnjB1 LYS 66 H -0.02 0.04 0.08 -0.55 8.42 7.97 2pnjB1 LYS 66 HA -0.01 0.02 0.37 -0.75 4.32 3.94 2pnjB1 PRO 67 HA -0.04 0.06 0.48 -0.51 4.44 4.43 2pnjB1 PRO 67 HB2 0.02 -0.02 -0.20 -0.04 2.28 2.04 2pnjB1 PRO 67 HB3 -0.02 -0.03 -0.05 -0.04 2.02 1.88 2pnjB1 PRO 67 HG2 0.02 0.17 0.05 -0.04 2.03 2.22 2pnjB1 PRO 67 HG3 0.01 -0.06 0.03 -0.04 2.03 1.97 2pnjB1 PRO 67 HD2 -0.01 0.06 0.23 -0.04 3.68 3.91 2pnjB1 PRO 67 HD3 -0.02 0.09 0.16 -0.04 3.65 3.85 2pnjB1 LYS 68 H -0.09 0.50 0.31 -0.55 8.42 8.59 2pnjB1 LYS 68 HA -0.06 0.08 0.81 -0.75 4.32 4.40 2pnjB1 LYS 68 HB2 -0.08 0.08 -0.05 -0.04 1.87 1.78 2pnjB1 LYS 68 HB3 -0.15 0.21 -0.08 -0.04 1.79 1.73 2pnjB1 LYS 68 HG2 -0.10 -0.04 -0.17 -0.04 1.46 1.11 2pnjB1 LYS 68 HG3 -0.07 -0.13 0.06 -0.04 1.46 1.28 2pnjB1 LYS 68 HD2 -0.06 -0.03 -0.06 -0.04 1.69 1.49 2pnjB1 LYS 68 HD3 -0.09 0.10 -0.36 -0.04 1.68 1.28 2pnjB1 LYS 68 HE2 -0.06 -0.05 0.04 -0.04 2.99 2.87 2pnjB1 LYS 68 HE3 -0.05 -0.11 0.00 -0.04 2.99 2.79 2pnjB1 THR 69 H -0.12 0.38 0.27 -0.55 8.28 8.26 2pnjB1 THR 69 HA -0.07 0.20 0.97 -0.75 4.39 4.73 2pnjB1 THR 69 HB -0.13 -0.11 0.16 -0.04 4.32 4.20 2pnjB1 THR 69 HG23 0.05 -0.03 -0.17 -0.04 1.22 1.03 2pnjB1 GLY 70 H -0.06 0.72 0.34 -0.55 8.43 8.89 2pnjB1 GLY 70 HA2 0.22 0.29 0.97 -0.51 4.01 4.97 2pnjB1 GLY 70 HA3 0.07 -0.04 0.34 -0.51 4.01 3.87 2pnjB1 ILE 71 H 0.20 0.70 0.32 -0.55 8.25 8.92 2pnjB1 ILE 71 HA 0.13 0.20 0.93 -0.75 4.18 4.67 2pnjB1 ILE 71 HB 0.19 -0.08 0.13 -0.04 1.89 2.08 2pnjB1 ILE 71 HG12 0.07 -0.03 -0.09 -0.04 1.49 1.41 2pnjB1 ILE 71 HG13 0.10 0.09 -0.22 -0.04 1.21 1.14 2pnjB1 ILE 71 HG23 0.27 -0.02 -0.17 -0.04 0.93 0.97 2pnjB1 ILE 71 HD13 0.14 0.02 -0.15 -0.04 0.88 0.85 2pnjB1 LEU 72 H 0.18 0.66 0.16 -0.55 8.37 8.81 2pnjB1 LEU 72 HA 0.22 0.13 0.74 -0.75 4.35 4.68 2pnjB1 LEU 72 HB2 0.21 0.03 -0.07 -0.04 1.64 1.76 2pnjB1 LEU 72 HB3 0.34 -0.06 0.12 -0.04 1.64 2.00 2pnjB1 LEU 72 HG 0.18 -0.05 -0.33 -0.04 1.64 1.40 2pnjB1 LEU 72 HD13 0.10 0.02 -0.28 -0.04 0.93 0.72 2pnjB1 LEU 72 HD23 0.34 -0.00 -0.12 -0.04 0.89 1.07 2pnjB1 MET 73 H 0.14 0.74 0.36 -0.55 8.47 9.16 2pnjB1 MET 73 HA 0.03 0.36 0.72 -0.75 4.52 4.88 2pnjB1 MET 73 HB2 0.02 -0.09 0.14 -0.04 2.15 2.18 2pnjB1 MET 73 HB3 -0.05 -0.04 -0.01 -0.04 2.03 1.88 2pnjB1 MET 73 HG2 -0.02 0.03 -0.11 -0.04 2.63 2.49 2pnjB1 MET 73 HG3 0.14 0.13 -0.02 -0.04 2.56 2.78 2pnjB1 MET 73 HE3 -0.14 -0.02 -0.10 -0.04 2.10 1.80 2pnjB1 LEU 74 H 0.08 0.50 0.25 -0.55 8.37 8.65 2pnjB1 LEU 74 HA 0.10 0.38 0.80 -0.75 4.35 4.88 2pnjB1 LEU 74 HB2 0.17 -0.14 0.02 -0.04 1.64 1.65 2pnjB1 LEU 74 HB3 0.14 -0.02 -0.03 -0.04 1.64 1.68 2pnjB1 LEU 74 HG 0.17 0.11 -0.36 -0.04 1.64 1.52 2pnjB1 LEU 74 HD13 0.18 -0.02 -0.23 -0.04 0.93 0.82 2pnjB1 LEU 74 HD23 0.11 0.02 -0.12 -0.04 0.89 0.85 2pnjB1 ASN 75 H 0.21 0.63 0.33 -0.55 8.53 9.15 2pnjB1 ASN 75 HA 0.06 0.06 0.58 -0.75 4.76 4.70 2pnjB1 ASN 75 HB2 0.13 0.14 -0.35 -0.04 2.88 2.75 2pnjB1 ASN 75 HB3 0.48 -0.01 -0.10 -0.04 2.79 3.12 2pnjB1 ASN 75 HD21 -0.40 -0.02 0.04 -0.04 7.03 6.61 2pnjB1 ASN 75 HD22 -0.39 0.12 0.05 -0.04 7.74 7.48 2pnjB1 MET 76 H 0.30 0.17 0.16 -0.55 8.47 8.55 2pnjB1 MET 76 HA 0.08 0.06 0.69 -0.75 4.52 4.59 2pnjB1 MET 76 HB2 0.29 0.01 0.17 -0.04 2.15 2.58 2pnjB1 MET 76 HB3 0.25 0.02 0.14 -0.04 2.03 2.40 2pnjB1 MET 76 HG2 0.50 0.03 -0.07 -0.04 2.63 3.05 2pnjB1 MET 76 HG3 0.44 0.01 0.10 -0.04 2.56 3.06 2pnjB1 MET 76 HE3 0.34 0.00 0.01 -0.04 2.10 2.41 2pnjB1 GLY 77 H -0.05 -0.02 -0.13 -0.55 8.43 7.69 2pnjB1 GLY 77 HA2 -0.80 0.01 0.23 -0.51 4.01 2.93 2pnjB1 GLY 77 HA3 -0.80 0.13 0.48 -0.51 4.01 3.32 2pnjB1 GLY 78 H -0.48 0.37 0.15 -0.55 8.43 7.91 2pnjB1 GLY 78 HA2 -0.92 0.17 0.40 -0.51 4.01 3.15 2pnjB1 GLY 78 HA3 -0.31 -0.04 0.28 -0.51 4.01 3.43 2pnjB1 PRO 79 HA -0.28 0.01 0.36 -0.51 4.44 4.03 2pnjB1 PRO 79 HB2 -0.44 0.23 -0.05 -0.04 2.28 1.98 2pnjB1 PRO 79 HB3 -0.31 0.07 -0.28 -0.04 2.02 1.46 2pnjB1 PRO 79 HG2 -1.58 0.02 0.03 -0.04 2.03 0.46 2pnjB1 PRO 79 HG3 -0.68 0.07 0.02 -0.04 2.03 1.39 2pnjB1 PRO 79 HD2 -0.95 0.05 0.16 -0.04 3.68 2.90 2pnjB1 PRO 79 HD3 -2.27 0.19 0.13 -0.04 3.65 1.66 2pnjB1 GLU 80 H -0.11 0.12 0.26 -0.55 8.60 8.32 2pnjB1 GLU 80 HA -0.08 0.13 0.61 -0.75 4.29 4.20 2pnjB1 GLU 80 HB2 -0.01 0.02 0.19 -0.04 2.09 2.24 2pnjB1 GLU 80 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.02 2pnjB1 GLU 80 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.29 2pnjB1 GLU 80 HG3 -0.02 0.02 0.11 -0.04 2.34 2.42 2pnjB1 THR 81 H -0.09 0.00 0.03 -0.55 8.28 7.66 2pnjB1 THR 81 HA -0.04 0.50 0.95 -0.75 4.39 5.04 2pnjB1 THR 81 HB -0.02 -0.00 0.18 -0.04 4.32 4.44 2pnjB1 THR 81 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.05 2pnjB1 LEU 82 H -0.02 0.32 0.22 -0.55 8.37 8.33 2pnjB1 LEU 82 HA -0.06 0.08 0.51 -0.75 4.35 4.12 2pnjB1 LEU 82 HB2 -0.00 -0.01 0.15 -0.04 1.64 1.74 2pnjB1 LEU 82 HB3 0.00 0.01 0.04 -0.04 1.64 1.65 2pnjB1 LEU 82 HG 0.01 0.08 0.10 -0.04 1.64 1.80 2pnjB1 LEU 82 HD13 0.02 0.00 -0.00 -0.04 0.93 0.91 2pnjB1 LEU 82 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.80 2pnjB1 GLY 83 H -0.02 0.13 -0.14 -0.55 8.43 7.86 2pnjB1 GLY 83 HA2 0.01 0.12 0.39 -0.51 4.01 4.02 2pnjB1 GLY 83 HA3 0.00 0.08 0.29 -0.51 4.01 3.87 2pnjB1 ASP 84 H -0.04 0.29 -0.54 -0.55 8.40 7.57 2pnjB1 ASP 84 HA 0.05 0.15 0.55 -0.75 4.63 4.62 2pnjB1 ASP 84 HB2 -0.10 0.11 0.13 -0.04 2.71 2.80 2pnjB1 ASP 84 HB3 -0.02 -0.02 0.16 -0.04 2.70 2.78 2pnjB1 VAL 85 H -0.01 0.43 -0.28 -0.55 8.24 7.83 2pnjB1 VAL 85 HA 0.03 0.02 0.34 -0.75 4.13 3.76 2pnjB1 VAL 85 HB 0.03 0.13 0.17 -0.04 2.12 2.41 2pnjB1 VAL 85 HG13 0.11 0.00 -0.11 -0.04 0.97 0.93 2pnjB1 VAL 85 HG23 -0.18 0.00 0.03 -0.04 0.95 0.76 2pnjB1 HIS 86 H 0.15 0.20 -0.07 -0.55 8.41 8.15 2pnjB1 HIS 86 HA 0.04 0.12 0.39 -0.75 4.63 4.43 2pnjB1 HIS 86 HB2 0.03 0.04 0.11 -0.04 3.26 3.40 2pnjB1 HIS 86 HB3 0.03 0.02 0.10 -0.04 3.20 3.30 2pnjB1 HIS 86 HD2 0.03 0.05 -0.11 -0.04 6.97 6.89 2pnjB1 HIS 86 HE1 0.04 0.02 -0.06 -0.04 7.75 7.70 2pnjB1 ASP 87 H 0.19 0.15 -0.19 -0.55 8.40 7.99 2pnjB1 ASP 87 HA 0.07 0.05 0.44 -0.75 4.63 4.44 2pnjB1 ASP 87 HB2 0.13 0.02 0.10 -0.04 2.71 2.92 2pnjB1 ASP 87 HB3 0.11 0.03 0.02 -0.04 2.70 2.82 2pnjB1 PHE 88 H 0.18 0.34 -0.21 -0.55 8.34 8.09 2pnjB1 PHE 88 HA -0.03 0.30 0.60 -0.75 4.62 4.73 2pnjB1 PHE 88 HB2 -0.06 -0.08 0.08 -0.04 3.15 3.04 2pnjB1 PHE 88 HB3 -0.09 0.12 0.26 -0.04 3.06 3.31 2pnjB1 PHE 88 HD2 -0.04 0.04 -0.07 -0.04 7.28 7.16 2pnjB1 PHE 88 HE2 0.05 0.02 -0.09 -0.04 7.38 7.32 2pnjB1 PHE 88 HZ 0.04 -0.03 -0.02 -0.04 7.32 7.27 2pnjB1 LEU 89 H -0.09 0.62 0.02 -0.55 8.37 8.37 2pnjB1 LEU 89 HA -0.83 -0.01 0.43 -0.75 4.35 3.18 2pnjB1 LEU 89 HB2 -0.17 0.13 0.22 -0.04 1.64 1.78 2pnjB1 LEU 89 HB3 -0.14 -0.04 0.03 -0.04 1.64 1.45 2pnjB1 LEU 89 HG 0.01 0.07 0.05 -0.04 1.64 1.73 2pnjB1 LEU 89 HD13 0.06 -0.01 -0.11 -0.04 0.93 0.83 2pnjB1 LEU 89 HD23 -0.29 -0.02 -0.03 -0.04 0.89 0.51 2pnjB1 LEU 90 H -0.26 0.68 0.04 -0.55 8.37 8.28 2pnjB1 LEU 90 HA -0.04 0.02 0.40 -0.75 4.35 3.97 2pnjB1 LEU 90 HB2 -0.25 0.01 0.08 -0.04 1.64 1.43 2pnjB1 LEU 90 HB3 -0.08 0.02 0.15 -0.04 1.64 1.69 2pnjB1 LEU 90 HG 0.01 0.02 -0.28 -0.04 1.64 1.35 2pnjB1 LEU 90 HD13 0.04 -0.01 -0.13 -0.04 0.93 0.79 2pnjB1 LEU 90 HD23 0.11 -0.01 -0.04 -0.04 0.89 0.92 2pnjB1 ARG 91 H -0.10 0.64 -0.07 -0.55 8.46 8.38 2pnjB1 ARG 91 HA 0.00 -0.01 0.38 -0.75 4.34 3.95 2pnjB1 ARG 91 HB2 0.05 0.18 0.25 -0.04 1.90 2.33 2pnjB1 ARG 91 HB3 0.22 -0.03 0.06 -0.04 1.80 2.01 2pnjB1 ARG 91 HG2 0.05 -0.06 0.05 -0.04 1.67 1.67 2pnjB1 ARG 91 HG3 0.03 0.02 0.11 -0.04 1.67 1.78 2pnjB1 ARG 91 HD2 0.08 0.32 -0.01 -0.04 3.22 3.56 2pnjB1 ARG 91 HD3 0.04 -0.03 -0.05 -0.04 3.22 3.14 2pnjB1 LEU 92 H -0.51 0.43 -0.23 -0.55 8.37 7.51 2pnjB1 LEU 92 HA -0.86 -0.03 0.49 -0.75 4.35 3.19 2pnjB1 LEU 92 HB2 -1.55 -0.05 0.11 -0.04 1.64 0.11 2pnjB1 LEU 92 HB3 -0.99 0.24 0.23 -0.04 1.64 1.07 2pnjB1 LEU 92 HG -0.80 -0.06 0.01 -0.04 1.64 0.75 2pnjB1 LEU 92 HD13 -1.01 -0.03 -0.05 -0.04 0.93 -0.20 2pnjB1 LEU 92 HD23 -1.05 0.01 -0.20 -0.04 0.89 -0.39 2pnjB1 PHE 93 H -0.42 0.61 0.00 -0.55 8.34 7.98 2pnjB1 PHE 93 HA -0.12 0.08 0.66 -0.75 4.62 4.48 2pnjB1 PHE 93 HB2 -0.11 0.07 0.11 -0.04 3.15 3.18 2pnjB1 PHE 93 HB3 -0.07 -0.09 0.10 -0.04 3.06 2.95 2pnjB1 PHE 93 HD2 -0.12 0.04 -0.10 -0.04 7.28 7.05 2pnjB1 PHE 93 HE2 -0.10 -0.03 -0.15 -0.04 7.38 7.06 2pnjB1 PHE 93 HZ -0.09 -0.04 -0.07 -0.04 7.32 7.08 2pnjB1 LEU 94 H -0.02 0.41 -0.36 -0.55 8.37 7.85 2pnjB1 LEU 94 HA 0.04 0.04 0.63 -0.75 4.35 4.30 2pnjB1 LEU 94 HB2 0.02 0.19 0.12 -0.04 1.64 1.93 2pnjB1 LEU 94 HB3 0.03 -0.10 0.10 -0.04 1.64 1.63 2pnjB1 LEU 94 HG 0.04 0.10 -0.04 -0.04 1.64 1.70 2pnjB1 LEU 94 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 2pnjB1 LEU 94 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 2pnjB1 ASP 95 H -0.02 0.34 -0.34 -0.55 8.40 7.84 2pnjB1 ASP 95 HA 0.05 0.02 0.64 -0.75 4.63 4.59 2pnjB1 ASP 95 HB2 0.18 0.14 0.13 -0.04 2.71 3.11 2pnjB1 ASP 95 HB3 0.03 0.09 0.24 -0.04 2.70 3.01 2pnjB1 ARG 96 H 0.03 0.20 0.25 -0.55 8.46 8.39 2pnjB1 ARG 96 HA 0.02 0.51 0.67 -0.75 4.34 4.77 2pnjB1 ARG 96 HB2 0.02 -0.04 0.02 -0.04 1.90 1.86 2pnjB1 ARG 96 HB3 0.01 -0.00 0.11 -0.04 1.80 1.88 2pnjB1 ARG 96 HG2 0.02 0.03 0.15 -0.04 1.67 1.84 2pnjB1 ARG 96 HG3 0.02 -0.03 0.07 -0.04 1.67 1.69 2pnjB1 ARG 96 HD2 0.02 0.00 0.07 -0.04 3.22 3.27 2pnjB1 ARG 96 HD3 0.02 0.15 -0.16 -0.04 3.22 3.19 2pnjB1 ASP 97 H 0.03 0.08 -0.09 -0.55 8.40 7.87 2pnjB1 ASP 97 HA 0.01 0.06 0.53 -0.75 4.63 4.47 2pnjB1 ASP 97 HB2 0.03 0.00 0.03 -0.04 2.71 2.73 2pnjB1 ASP 97 HB3 0.00 -0.00 -0.00 -0.04 2.70 2.66 2pnjB1 LEU 98 H 0.02 0.19 -0.53 -0.55 8.37 7.49 2pnjB1 LEU 98 HA -0.03 0.03 0.51 -0.75 4.35 4.10 2pnjB1 LEU 98 HB2 0.03 -0.11 0.08 -0.04 1.64 1.59 2pnjB1 LEU 98 HB3 -0.02 0.20 0.07 -0.04 1.64 1.84 2pnjB1 LEU 98 HG -0.04 -0.03 0.04 -0.04 1.64 1.56 2pnjB1 LEU 98 HD13 -0.00 -0.03 0.05 -0.04 0.93 0.90 2pnjB1 LEU 98 HD23 -0.14 0.01 0.04 -0.04 0.89 0.75 2pnjB1 MET 99 H 0.01 0.45 0.13 -0.55 8.47 8.51 2pnjB1 MET 99 HA -0.01 0.05 0.60 -0.75 4.52 4.40 2pnjB1 MET 99 HB2 0.02 -0.02 -0.05 -0.04 2.15 2.06 2pnjB1 MET 99 HB3 0.02 0.05 -0.19 -0.04 2.03 1.87 2pnjB1 MET 99 HG2 0.04 0.10 -0.01 -0.04 2.63 2.71 2pnjB1 MET 99 HG3 0.05 -0.02 -0.25 -0.04 2.56 2.30 2pnjB1 MET 99 HE3 0.10 0.00 -0.10 -0.04 2.10 2.06 2pnjB1 THR 100 H -0.00 0.18 0.12 -0.55 8.28 8.03 2pnjB1 THR 100 HA 0.01 0.15 0.90 -0.75 4.39 4.70 2pnjB1 THR 100 HB 0.00 0.00 0.04 -0.04 4.32 4.33 2pnjB1 THR 100 HG23 0.00 0.02 -0.05 -0.04 1.22 1.15 2pnjB1 LEU 101 H 0.01 0.19 0.10 -0.55 8.37 8.12 2pnjB1 LEU 101 HA -0.00 0.21 0.91 -0.75 4.35 4.71 2pnjB1 LEU 101 HB2 0.00 -0.07 0.03 -0.04 1.64 1.56 2pnjB1 LEU 101 HB3 -0.01 0.10 0.02 -0.04 1.64 1.71 2pnjB1 LEU 101 HG 0.01 -0.03 -0.26 -0.04 1.64 1.33 2pnjB1 LEU 101 HD13 -0.05 0.01 -0.04 -0.04 0.93 0.81 2pnjB1 LEU 101 HD23 -0.03 0.01 -0.03 -0.04 0.89 0.79 2pnjB1 PRO 102 HA -0.00 0.03 0.59 -0.51 4.44 4.55 2pnjB1 PRO 102 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.25 2pnjB1 PRO 102 HB3 -0.01 0.03 0.10 -0.04 2.02 2.11 2pnjB1 PRO 102 HG2 -0.00 0.05 0.08 -0.04 2.03 2.12 2pnjB1 PRO 102 HG3 -0.00 0.06 0.08 -0.04 2.03 2.12 2pnjB1 PRO 102 HD2 -0.01 0.09 0.21 -0.04 3.68 3.94 2pnjB1 PRO 102 HD3 -0.00 0.21 0.18 -0.04 3.65 4.00 2pnjB1 ILE 103 H -0.00 0.15 0.17 -0.55 8.25 8.01 2pnjB1 ILE 103 HA -0.00 0.02 0.38 -0.75 4.18 3.82 2pnjB1 ILE 103 HB -0.01 -0.05 0.18 -0.04 1.89 1.97 2pnjB1 ILE 103 HG12 -0.01 -0.01 -0.22 -0.04 1.49 1.21 2pnjB1 ILE 103 HG13 -0.01 0.25 -0.49 -0.04 1.21 0.92 2pnjB1 ILE 103 HG23 -0.01 0.02 0.07 -0.04 0.93 0.96 2pnjB1 ILE 103 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.78 2pnjB1 GLN 104 H 0.01 0.17 -0.09 -0.55 8.47 8.02 2pnjB1 GLN 104 HA 0.01 0.11 0.12 -0.75 4.36 3.85 2pnjB1 GLN 104 HB2 0.01 0.22 0.11 -0.04 2.15 2.45 2pnjB1 GLN 104 HB3 0.02 -0.03 0.10 -0.04 2.02 2.06 2pnjB1 GLN 104 HG2 0.03 0.03 -0.05 -0.04 2.40 2.36 2pnjB1 GLN 104 HG3 0.02 -0.03 0.07 -0.04 2.39 2.42 2pnjB1 GLN 104 HE21 0.03 0.33 -0.18 -0.04 6.97 7.11 2pnjB1 GLN 104 HE22 0.05 0.58 0.01 -0.04 7.69 8.29 2pnjB1 ASN 105 H 0.01 0.08 -0.06 -0.55 8.53 8.02 2pnjB1 ASN 105 HA 0.03 0.12 0.50 -0.75 4.76 4.65 2pnjB1 ASN 105 HB2 0.01 -0.04 0.02 -0.04 2.88 2.83 2pnjB1 ASN 105 HB3 0.02 0.05 0.03 -0.04 2.79 2.85 2pnjB1 ASN 105 HD21 0.01 0.04 0.03 -0.04 7.03 7.06 2pnjB1 ASN 105 HD22 0.01 0.01 0.02 -0.04 7.74 7.74 2pnjB1 LYS 106 H 0.01 0.32 -0.32 -0.55 8.42 7.88 2pnjB1 LYS 106 HA 0.02 0.14 0.77 -0.75 4.32 4.50 2pnjB1 LYS 106 HB2 -0.01 -0.09 0.06 -0.04 1.87 1.79 2pnjB1 LYS 106 HB3 -0.01 0.12 0.09 -0.04 1.79 1.94 2pnjB1 LYS 106 HG2 -0.05 -0.01 -0.01 -0.04 1.46 1.35 2pnjB1 LYS 106 HG3 -0.03 -0.01 0.03 -0.04 1.46 1.41 2pnjB1 LYS 106 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 2pnjB1 LYS 106 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 2pnjB1 LYS 106 HE2 -0.03 0.00 -0.00 -0.04 2.99 2.92 2pnjB1 LYS 106 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.93 2pnjB1 LEU 107 H 0.02 0.39 0.12 -0.55 8.37 8.35 2pnjB1 LEU 107 HA 0.11 0.04 0.46 -0.75 4.35 4.21 2pnjB1 LEU 107 HB2 -0.00 0.08 0.07 -0.04 1.64 1.75 2pnjB1 LEU 107 HB3 0.01 -0.07 0.04 -0.04 1.64 1.59 2pnjB1 LEU 107 HG -0.00 0.11 0.01 -0.04 1.64 1.72 2pnjB1 LEU 107 HD13 -0.00 0.03 -0.03 -0.04 0.93 0.89 2pnjB1 LEU 107 HD23 0.00 -0.02 -0.06 -0.04 0.89 0.77 2pnjB1 ALA 108 H 0.03 0.63 -0.05 -0.55 8.40 8.46 2pnjB1 ALA 108 HA -0.03 -0.02 0.30 -0.75 4.34 3.84 2pnjB1 ALA 108 HB3 0.08 0.05 -0.08 -0.04 1.41 1.42 2pnjB1 PRO 109 HA 0.08 0.01 0.45 -0.51 4.44 4.47 2pnjB1 PRO 109 HB2 0.12 0.07 -0.04 -0.04 2.28 2.39 2pnjB1 PRO 109 HB3 0.12 -0.01 0.06 -0.04 2.02 2.15 2pnjB1 PRO 109 HG2 0.07 0.15 0.08 -0.04 2.03 2.29 2pnjB1 PRO 109 HG3 0.07 -0.01 0.04 -0.04 2.03 2.10 2pnjB1 PRO 109 HD2 0.07 0.19 -0.65 -0.04 3.68 3.26 2pnjB1 PRO 109 HD3 0.06 0.11 -0.07 -0.04 3.65 3.70 2pnjB1 PHE 110 H 0.18 0.33 -0.42 -0.55 8.34 7.88 2pnjB1 PHE 110 HA 0.02 0.02 0.42 -0.75 4.62 4.32 2pnjB1 PHE 110 HB2 -0.01 0.05 0.11 -0.04 3.15 3.26 2pnjB1 PHE 110 HB3 -0.04 0.10 0.22 -0.04 3.06 3.30 2pnjB1 PHE 110 HD2 -0.02 0.01 0.00 -0.04 7.28 7.23 2pnjB1 PHE 110 HE2 -0.02 -0.01 -0.02 -0.04 7.38 7.30 2pnjB1 PHE 110 HZ -0.01 -0.00 -0.02 -0.04 7.32 7.25 2pnjB1 ILE 111 H -0.06 0.96 0.13 -0.55 8.25 8.73 2pnjB1 ILE 111 HA -0.38 -0.01 0.52 -0.75 4.18 3.55 2pnjB1 ILE 111 HB -0.74 0.08 0.08 -0.04 1.89 1.27 2pnjB1 ILE 111 HG12 -0.20 -0.06 0.03 -0.04 1.49 1.22 2pnjB1 ILE 111 HG13 -0.11 0.29 0.11 -0.04 1.21 1.46 2pnjB1 ILE 111 HG23 -0.63 -0.02 -0.04 -0.04 0.93 0.19 2pnjB1 ILE 111 HD13 -0.28 -0.01 -0.05 -0.04 0.88 0.49 2pnjB1 ALA 112 H -0.02 0.60 -0.26 -0.55 8.40 8.18 2pnjB1 ALA 112 HA 0.15 -0.04 0.27 -0.75 4.34 3.95 2pnjB1 ALA 112 HB3 -0.16 0.05 0.06 -0.04 1.41 1.31 2pnjB1 LYS 113 H -0.01 0.46 -0.26 -0.55 8.42 8.06 2pnjB1 LYS 113 HA 0.17 -0.02 0.59 -0.75 4.32 4.30 2pnjB1 LYS 113 HB2 0.01 0.19 0.23 -0.04 1.87 2.25 2pnjB1 LYS 113 HB3 0.03 -0.05 0.02 -0.04 1.79 1.75 2pnjB1 LYS 113 HG2 0.35 0.01 0.06 -0.04 1.46 1.85 2pnjB1 LYS 113 HG3 0.15 -0.00 0.03 -0.04 1.46 1.59 2pnjB1 LYS 113 HD2 0.14 -0.06 0.05 -0.04 1.69 1.78 2pnjB1 LYS 113 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 2pnjB1 ARG 114 H -0.25 0.51 0.01 -0.55 8.46 8.19 2pnjB1 ARG 114 HA -0.10 0.08 0.59 -0.75 4.34 4.15 2pnjB1 ARG 114 HB2 -0.17 -0.04 0.02 -0.04 1.90 1.67 2pnjB1 ARG 114 HB3 -0.25 -0.03 0.11 -0.04 1.80 1.59 2pnjB1 ARG 114 HG2 -0.97 0.07 0.03 -0.04 1.67 0.76 2pnjB1 ARG 114 HG3 -0.40 0.10 0.23 -0.04 1.67 1.56 2pnjB1 ARG 114 HD2 -0.42 -0.04 -0.04 -0.04 3.22 2.69 2pnjB1 ARG 114 HD3 -0.22 -0.02 -0.01 -0.04 3.22 2.92 2pnjB1 LEU 115 H -0.04 0.53 -0.20 -0.55 8.37 8.11 2pnjB1 LEU 115 HA -0.00 0.08 0.63 -0.75 4.35 4.30 2pnjB1 LEU 115 HB2 0.10 0.12 0.05 -0.04 1.64 1.86 2pnjB1 LEU 115 HB3 0.07 -0.12 0.02 -0.04 1.64 1.57 2pnjB1 LEU 115 HG -0.01 0.08 -0.01 -0.04 1.64 1.66 2pnjB1 LEU 115 HD13 0.27 -0.01 -0.05 -0.04 0.93 1.10 2pnjB1 LEU 115 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 2pnjB1 THR 116 H 0.03 0.36 -0.29 -0.55 8.28 7.84 2pnjB1 THR 116 HA 0.07 -0.08 0.28 -0.75 4.39 3.90 2pnjB1 THR 116 HB 0.08 0.21 0.22 -0.04 4.32 4.79 2pnjB1 THR 116 HG23 0.08 -0.04 -0.07 -0.04 1.22 1.15 2pnjB1 PRO 117 HA 0.02 0.02 0.45 -0.51 4.44 4.42 2pnjB1 PRO 117 HB2 0.01 0.06 -0.00 -0.04 2.28 2.30 2pnjB1 PRO 117 HB3 0.01 0.02 0.07 -0.04 2.02 2.08 2pnjB1 PRO 117 HG2 0.01 0.09 0.07 -0.04 2.03 2.16 2pnjB1 PRO 117 HG3 0.02 0.00 0.08 -0.04 2.03 2.08 2pnjB1 PRO 117 HD2 0.01 0.27 -0.19 -0.04 3.68 3.72 2pnjB1 PRO 117 HD3 0.03 0.21 0.14 -0.04 3.65 3.99 2pnjB1 LYS 118 H 0.01 0.31 -0.26 -0.55 8.42 7.92 2pnjB1 LYS 118 HA -0.01 0.06 0.42 -0.75 4.32 4.03 2pnjB1 ILE 119 H 0.04 0.52 -0.08 -0.55 8.25 8.18 2pnjB1 ILE 119 HA 0.01 0.02 0.46 -0.75 4.18 3.92 2pnjB1 ILE 119 HB 0.12 0.08 0.06 -0.04 1.89 2.11 2pnjB1 ILE 119 HG12 0.07 0.34 0.04 -0.04 1.49 1.89 2pnjB1 ILE 119 HG13 0.12 -0.03 -0.03 -0.04 1.21 1.23 2pnjB1 ILE 119 HG23 0.32 -0.03 -0.04 -0.04 0.93 1.14 2pnjB1 ILE 119 HD13 0.05 -0.03 -0.08 -0.04 0.88 0.77 2pnjB1 GLN 120 H 0.06 0.80 0.06 -0.55 8.47 8.84 2pnjB1 GLN 120 HA 0.09 -0.04 0.51 -0.75 4.36 4.16 2pnjB1 GLN 120 HB2 0.03 0.13 0.19 -0.04 2.15 2.47 2pnjB1 GLN 120 HB3 0.03 -0.03 -0.00 -0.04 2.02 1.98 2pnjB1 GLN 120 HG2 0.02 -0.04 0.17 -0.04 2.40 2.51 2pnjB1 GLN 120 HG3 0.04 0.01 0.09 -0.04 2.39 2.50 2pnjB1 GLN 120 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 2pnjB1 GLN 120 HE22 0.03 0.30 0.10 -0.04 7.69 8.07 2pnjB1 GLU 121 H 0.00 0.55 -0.26 -0.55 8.60 8.35 2pnjB1 GLU 121 HA -0.01 -0.00 0.42 -0.75 4.29 3.94 2pnjB1 GLU 121 HB2 -0.01 0.04 0.14 -0.04 2.09 2.22 2pnjB1 GLU 121 HB3 -0.04 0.21 0.19 -0.04 1.99 2.31 2pnjB1 GLU 121 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 2pnjB1 GLU 121 HG3 -0.04 -0.02 -0.18 -0.04 2.34 2.05 2pnjB1 GLN 122 H -0.14 0.35 -0.23 -0.55 8.47 7.91 2pnjB1 GLN 122 HA -0.65 0.05 0.41 -0.75 4.36 3.42 2pnjB1 GLN 122 HB2 -0.36 0.15 0.18 -0.04 2.15 2.08 2pnjB1 GLN 122 HB3 -0.91 -0.11 -0.01 -0.04 2.02 0.94 2pnjB1 GLN 122 HG2 -1.08 -0.03 0.03 -0.04 2.40 1.28 2pnjB1 GLN 122 HG3 -0.32 0.28 0.11 -0.04 2.39 2.42 2pnjB1 GLN 122 HE21 -0.03 -0.03 -0.04 -0.04 6.97 6.83 2pnjB1 GLN 122 HE22 -0.07 0.05 -0.03 -0.04 7.69 7.59 2pnjB1 TYR 123 H 0.05 0.48 -0.11 -0.55 8.29 8.15 2pnjB1 TYR 123 HA -0.06 0.01 0.49 -0.75 4.56 4.25 2pnjB1 TYR 123 HB2 -0.06 0.13 0.03 -0.04 3.06 3.12 2pnjB1 TYR 123 HB3 -0.05 -0.05 -0.33 -0.04 2.98 2.51 2pnjB1 TYR 123 HD2 -0.06 0.18 -0.15 -0.04 7.15 7.08 2pnjB1 TYR 123 HE2 -0.06 -0.06 -0.06 -0.04 6.85 6.63 2pnjB1 ARG 124 H 0.04 0.67 -0.13 -0.55 8.46 8.49 2pnjB1 ARG 124 HA 0.04 -0.04 0.49 -0.75 4.34 4.07 2pnjB1 ARG 124 HB2 0.02 0.04 0.11 -0.04 1.90 2.03 2pnjB1 ARG 124 HB3 0.01 0.16 0.13 -0.04 1.80 2.06 2pnjB1 ARG 124 HG2 0.02 0.01 -0.04 -0.04 1.67 1.61 2pnjB1 ARG 124 HG3 0.02 -0.05 0.04 -0.04 1.67 1.63 2pnjB1 ARG 124 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 2pnjB1 ARG 124 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2pnjB1 ARG 125 H -0.03 0.49 -0.20 -0.55 8.46 8.17 2pnjB1 ARG 125 HA 0.04 0.04 0.34 -0.75 4.34 4.00 2pnjB1 ARG 125 HB2 0.11 0.11 0.14 -0.04 1.90 2.22 2pnjB1 ARG 125 HB3 0.16 -0.04 0.12 -0.04 1.80 1.99 2pnjB1 ARG 125 HG2 0.01 0.25 0.08 -0.04 1.67 1.97 2pnjB1 ARG 125 HG3 0.18 -0.07 0.02 -0.04 1.67 1.75 2pnjB1 ARG 125 HD2 0.04 -0.01 -0.04 -0.04 3.22 3.17 2pnjB1 ARG 125 HD3 0.05 -0.03 -0.00 -0.04 3.22 3.19 2pnjB1 ILE 126 H 0.02 0.22 -0.67 -0.55 8.25 7.27 2pnjB1 ILE 126 HA 0.04 0.23 0.88 -0.75 4.18 4.58 2pnjB1 ILE 126 HB 0.04 -0.04 0.12 -0.04 1.89 1.96 2pnjB1 ILE 126 HG12 -0.11 0.05 0.03 -0.04 1.49 1.41 2pnjB1 ILE 126 HG13 0.05 0.09 -0.03 -0.04 1.21 1.28 2pnjB1 ILE 126 HG23 0.06 0.01 -0.30 -0.04 0.93 0.66 2pnjB1 ILE 126 HD13 0.02 -0.06 -0.13 -0.04 0.88 0.67 2pnjB1 GLY 127 H 0.03 0.52 -0.12 -0.55 8.43 8.32 2pnjB1 GLY 127 HA2 0.02 0.02 0.32 -0.51 4.01 3.87 2pnjB1 GLY 127 HA3 0.03 0.15 0.76 -0.51 4.01 4.44 2pnjB1 GLY 128 H 0.06 0.53 0.02 -0.55 8.43 8.50 2pnjB1 GLY 128 HA2 0.05 -0.08 0.11 -0.51 4.01 3.57 2pnjB1 GLY 128 HA3 0.03 0.20 0.66 -0.51 4.01 4.38 2pnjB1 GLY 129 H 0.10 0.33 -0.07 -0.55 8.43 8.25 2pnjB1 GLY 129 HA2 0.07 -0.06 0.05 -0.51 4.01 3.56 2pnjB1 GLY 129 HA3 -0.01 0.33 0.33 -0.51 4.01 4.14 2pnjB1 SER 130 H -0.05 0.58 0.18 -0.55 8.46 8.63 2pnjB1 SER 130 HA 0.16 0.14 0.57 -0.75 4.49 4.60 2pnjB1 SER 130 HB2 0.11 0.02 -0.08 -0.04 3.95 3.96 2pnjB1 SER 130 HB3 -0.06 0.07 -0.14 -0.04 3.93 3.76 2pnjB1 PRO 131 HA -0.04 0.16 0.64 -0.51 4.44 4.69 2pnjB1 PRO 131 HB2 0.02 -0.04 0.09 -0.04 2.28 2.31 2pnjB1 PRO 131 HB3 0.03 0.13 0.09 -0.04 2.02 2.23 2pnjB1 PRO 131 HG2 0.35 0.18 -0.13 -0.04 2.03 2.38 2pnjB1 PRO 131 HG3 0.27 0.06 -0.03 -0.04 2.03 2.29 2pnjB1 PRO 131 HD2 0.17 -0.07 0.10 -0.04 3.68 3.84 2pnjB1 PRO 131 HD3 0.13 0.33 0.15 -0.04 3.65 4.22 2pnjB1 ILE 132 H 0.08 0.07 -0.44 -0.55 8.25 7.41 2pnjB1 ILE 132 HA 0.21 0.10 0.25 -0.75 4.18 3.99 2pnjB1 ILE 132 HB -0.11 0.02 0.00 -0.04 1.89 1.76 2pnjB1 ILE 132 HG12 0.03 0.07 -0.03 -0.04 1.49 1.52 2pnjB1 ILE 132 HG13 0.09 -0.02 0.08 -0.04 1.21 1.32 2pnjB1 ILE 132 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 2pnjB1 ILE 132 HD13 -0.00 -0.04 -0.16 -0.04 0.88 0.63 2pnjB1 LYS 133 H 0.08 0.18 -0.21 -0.55 8.42 7.93 2pnjB1 LYS 133 HA 0.39 0.08 0.39 -0.75 4.32 4.42 2pnjB1 LYS 133 HB2 0.30 0.02 0.08 -0.04 1.87 2.24 2pnjB1 LYS 133 HB3 0.10 0.02 0.05 -0.04 1.79 1.92 2pnjB1 LYS 133 HG2 0.10 -0.00 -0.14 -0.04 1.46 1.38 2pnjB1 LYS 133 HG3 0.19 0.01 0.04 -0.04 1.46 1.66 2pnjB1 LYS 133 HD2 0.19 0.08 0.03 -0.04 1.69 1.95 2pnjB1 LYS 133 HD3 0.09 -0.01 -0.02 -0.04 1.68 1.70 2pnjB1 LYS 133 HE2 0.05 0.00 -0.03 -0.04 2.99 2.97 2pnjB1 LYS 133 HE3 0.05 -0.00 0.01 -0.04 2.99 3.01 2pnjB1 ILE 134 H -0.04 0.14 -0.11 -0.55 8.25 7.68 2pnjB1 ILE 134 HA -0.09 0.08 0.49 -0.75 4.18 3.90 2pnjB1 ILE 134 HB -0.42 0.10 0.14 -0.04 1.89 1.66 2pnjB1 ILE 134 HG12 -0.15 0.05 0.04 -0.04 1.49 1.39 2pnjB1 ILE 134 HG13 -0.10 -0.10 0.05 -0.04 1.21 1.03 2pnjB1 ILE 134 HG23 -0.53 0.01 -0.11 -0.04 0.93 0.26 2pnjB1 ILE 134 HD13 -0.16 0.01 0.03 -0.04 0.88 0.72 2pnjB1 TRP 135 H -0.05 0.50 -0.14 -0.55 7.97 7.73 2pnjB1 TRP 135 HA 0.01 0.07 0.46 -0.75 4.62 4.41 2pnjB1 TRP 135 HB2 0.01 0.06 0.07 -0.04 3.23 3.33 2pnjB1 TRP 135 HB3 -0.01 0.01 0.00 -0.04 3.23 3.20 2pnjB1 TRP 135 HD1 0.01 0.04 -0.12 -0.04 7.22 7.10 2pnjB1 TRP 135 HE1 0.01 0.01 0.02 -0.04 10.20 10.20 2pnjB1 TRP 135 HE3 0.01 0.05 -0.09 -0.04 7.59 7.51 2pnjB1 TRP 135 HZ2 0.01 0.05 0.01 -0.04 7.44 7.47 2pnjB1 TRP 135 HZ3 0.01 0.05 -0.00 -0.04 7.13 7.15 2pnjB1 TRP 135 HH2 0.01 0.07 0.01 -0.04 7.19 7.24 2pnjB1 THR 136 H 0.21 0.44 -0.18 -0.55 8.28 8.19 2pnjB1 THR 136 HA 0.10 0.03 0.34 -0.75 4.39 4.10 2pnjB1 THR 136 HB 0.15 0.07 0.13 -0.04 4.32 4.63 2pnjB1 THR 136 HG23 0.01 -0.01 -0.12 -0.04 1.22 1.06 2pnjB1 SER 137 H 0.05 0.63 -0.09 -0.55 8.46 8.49 2pnjB1 SER 137 HA -0.11 0.02 0.39 -0.75 4.49 4.04 2pnjB1 SER 137 HB2 -0.00 0.09 0.18 -0.04 3.95 4.17 2pnjB1 SER 137 HB3 0.05 -0.02 0.01 -0.04 3.93 3.93 2pnjB1 LYS 138 H 0.02 0.49 -0.18 -0.55 8.42 8.19 2pnjB1 LYS 138 HA -0.01 0.02 0.33 -0.75 4.32 3.90 2pnjB1 LYS 138 HB2 0.02 0.10 0.15 -0.04 1.87 2.09 2pnjB1 LYS 138 HB3 0.22 0.05 0.10 -0.04 1.79 2.12 2pnjB1 LYS 138 HG2 0.05 -0.03 0.07 -0.04 1.46 1.50 2pnjB1 LYS 138 HG3 0.06 -0.01 0.02 -0.04 1.46 1.49 2pnjB1 GLN 139 H 0.08 0.59 -0.14 -0.55 8.47 8.46 2pnjB1 GLN 139 HA 0.03 -0.01 0.41 -0.75 4.36 4.03 2pnjB1 GLN 139 HB2 0.06 0.07 0.10 -0.04 2.15 2.33 2pnjB1 GLN 139 HB3 0.03 -0.07 -0.03 -0.04 2.02 1.91 2pnjB1 GLN 139 HG2 0.44 -0.02 -0.02 -0.04 2.40 2.76 2pnjB1 GLN 139 HG3 0.23 0.04 0.04 -0.04 2.39 2.66 2pnjB1 GLN 139 HE21 -0.10 -0.15 -0.15 -0.04 6.97 6.54 2pnjB1 GLN 139 HE22 -0.10 0.30 0.04 -0.04 7.69 7.90 2pnjB1 GLY 140 H -0.30 0.57 -0.23 -0.55 8.43 7.91 2pnjB1 GLY 140 HA2 -0.30 -0.02 0.41 -0.51 4.01 3.59 2pnjB1 GLY 140 HA3 -1.03 0.06 0.29 -0.51 4.01 2.83 2pnjB1 GLU 141 H -0.41 0.74 0.02 -0.55 8.60 8.41 2pnjB1 GLU 141 HA 0.02 0.02 0.50 -0.75 4.29 4.08 2pnjB1 GLU 141 HB2 -0.08 0.15 0.21 -0.04 2.09 2.33 2pnjB1 GLU 141 HB3 -0.02 -0.02 -0.02 -0.04 1.99 1.90 2pnjB1 GLU 141 HG2 0.05 -0.01 0.03 -0.04 2.34 2.37 2pnjB1 GLU 141 HG3 0.17 -0.02 0.06 -0.04 2.34 2.51 2pnjB1 GLY 142 H -0.07 0.54 -0.10 -0.55 8.43 8.26 2pnjB1 GLY 142 HA2 -0.03 0.02 0.46 -0.51 4.01 3.94 2pnjB1 GLY 142 HA3 -0.04 0.05 0.29 -0.51 4.01 3.80 2pnjB1 MET 143 H -0.11 0.49 -0.14 -0.55 8.47 8.16 2pnjB1 MET 143 HA -0.11 0.03 0.49 -0.75 4.52 4.18 2pnjB1 MET 143 HB2 -0.15 0.02 0.14 -0.04 2.15 2.13 2pnjB1 MET 143 HB3 -0.10 0.12 0.20 -0.04 2.03 2.21 2pnjB1 MET 143 HG2 -0.07 0.01 -0.30 -0.04 2.63 2.23 2pnjB1 MET 143 HG3 -0.10 -0.10 -0.25 -0.04 2.56 2.08 2pnjB1 MET 143 HE3 0.05 0.01 -0.03 -0.04 2.10 2.09 2pnjB1 VAL 144 H -0.03 0.61 -0.09 -0.55 8.24 8.17 2pnjB1 VAL 144 HA -0.03 -0.01 0.29 -0.75 4.13 3.63 2pnjB1 VAL 144 HB 0.07 0.14 0.16 -0.04 2.12 2.44 2pnjB1 VAL 144 HG13 0.06 0.00 -0.16 -0.04 0.97 0.83 2pnjB1 VAL 144 HG23 0.15 -0.03 -0.09 -0.04 0.95 0.95 2pnjB1 LYS 145 H -0.02 0.44 -0.19 -0.55 8.42 8.10 2pnjB1 LYS 145 HA -0.01 0.06 0.46 -0.75 4.32 4.07 2pnjB1 LYS 145 HB2 -0.02 0.13 0.17 -0.04 1.87 2.11 2pnjB1 LYS 145 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.67 2pnjB1 LYS 145 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.47 2pnjB1 LYS 145 HG3 0.00 0.03 0.04 -0.04 1.46 1.50 2pnjB1 LYS 145 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.63 2pnjB1 LYS 145 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 2pnjB1 LYS 145 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 2pnjB1 LYS 145 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2pnjB1 LEU 146 H -0.06 0.45 -0.15 -0.55 8.37 8.06 2pnjB1 LEU 146 HA -0.06 0.04 0.59 -0.75 4.35 4.17 2pnjB1 LEU 146 HB2 -0.09 0.14 0.19 -0.04 1.64 1.84 2pnjB1 LEU 146 HB3 -0.08 -0.07 0.03 -0.04 1.64 1.47 2pnjB1 LEU 146 HG -0.05 0.11 0.08 -0.04 1.64 1.74 2pnjB1 LEU 146 HD13 -0.06 -0.01 -0.14 -0.04 0.93 0.67 2pnjB1 LEU 146 HD23 -0.03 -0.01 0.00 -0.04 0.89 0.81 2pnjB1 LEU 147 H -0.15 0.62 -0.05 -0.55 8.37 8.24 2pnjB1 LEU 147 HA -0.30 -0.03 0.28 -0.75 4.35 3.55 2pnjB1 LEU 147 HB2 -0.35 0.08 0.07 -0.04 1.64 1.41 2pnjB1 LEU 147 HB3 -1.16 0.02 -0.07 -0.04 1.64 0.39 2pnjB1 LEU 147 HG -0.21 -0.04 0.06 -0.04 1.64 1.41 2pnjB1 LEU 147 HD13 -0.17 -0.01 -0.15 -0.04 0.93 0.55 2pnjB1 LEU 147 HD23 -0.24 -0.00 -0.01 -0.04 0.89 0.59 2pnjB1 ASP 148 H -0.08 0.39 -0.40 -0.55 8.40 7.77 2pnjB1 ASP 148 HA 0.15 0.07 0.48 -0.75 4.63 4.58 2pnjB1 ASP 148 HB2 0.01 0.10 0.11 -0.04 2.71 2.89 2pnjB1 ASP 148 HB3 0.03 -0.01 0.00 -0.04 2.70 2.69 2pnjB1 GLU 149 H -0.06 0.31 -0.16 -0.55 8.60 8.14 2pnjB1 GLU 149 HA -0.02 0.12 0.71 -0.75 4.29 4.35 2pnjB1 GLU 149 HB2 -0.05 0.06 0.16 -0.04 2.09 2.22 2pnjB1 GLU 149 HB3 -0.03 -0.05 0.04 -0.04 1.99 1.91 2pnjB1 GLU 149 HG2 -0.02 0.15 0.09 -0.04 2.34 2.51 2pnjB1 GLU 149 HG3 -0.02 -0.07 0.03 -0.04 2.34 2.25 2pnjB1 LEU 150 H -0.14 0.54 0.03 -0.55 8.37 8.26 2pnjB1 LEU 150 HA -0.12 0.03 0.38 -0.75 4.35 3.88 2pnjB1 LEU 150 HB2 -0.36 0.01 0.02 -0.04 1.64 1.27 2pnjB1 LEU 150 HB3 -0.57 -0.04 -0.03 -0.04 1.64 0.96 2pnjB1 LEU 150 HG -0.11 0.12 -0.02 -0.04 1.64 1.59 2pnjB1 LEU 150 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.63 2pnjB1 LEU 150 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 2pnjB1 SER 151 H -0.16 0.40 -0.42 -0.55 8.46 7.73 2pnjB1 SER 151 HA -0.08 0.16 0.88 -0.75 4.49 4.70 2pnjB1 SER 151 HB2 -0.42 -0.05 -0.16 -0.04 3.95 3.28 2pnjB1 SER 151 HB3 -0.08 0.14 0.12 -0.04 3.93 4.06 2pnjB1 PRO 152 HA 0.03 0.15 0.39 -0.51 4.44 4.50 2pnjB1 PRO 152 HB2 0.00 -0.01 0.02 -0.04 2.28 2.25 2pnjB1 PRO 152 HB3 0.00 0.10 0.12 -0.04 2.02 2.20 2pnjB1 PRO 152 HG2 0.01 -0.04 0.01 -0.04 2.03 1.97 2pnjB1 PRO 152 HG3 -0.00 0.05 0.03 -0.04 2.03 2.06 2pnjB1 PRO 152 HD2 -0.01 0.11 -0.01 -0.04 3.68 3.73 2pnjB1 PRO 152 HD3 -0.03 0.33 -0.43 -0.04 3.65 3.48 2pnjB1 ASN 153 H 0.02 0.07 -0.36 -0.55 8.53 7.71 2pnjB1 ASN 153 HA -0.01 0.18 0.65 -0.75 4.76 4.82 2pnjB1 ASN 153 HB2 0.02 -0.01 -0.01 -0.04 2.88 2.84 2pnjB1 ASN 153 HB3 0.00 0.03 0.07 -0.04 2.79 2.84 2pnjB1 ASN 153 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 2pnjB1 ASN 153 HD22 0.02 0.02 -0.01 -0.04 7.74 7.72 2pnjB1 THR 154 H 0.03 0.35 -0.22 -0.55 8.28 7.89 2pnjB1 THR 154 HA -0.09 0.20 0.74 -0.75 4.39 4.49 2pnjB1 THR 154 HB -0.06 -0.05 0.05 -0.04 4.32 4.22 2pnjB1 THR 154 HG23 0.03 -0.02 -0.14 -0.04 1.22 1.04 2pnjB1 ALA 155 H -0.07 0.15 -0.44 -0.55 8.40 7.50 2pnjB1 ALA 155 HA -0.49 0.07 0.31 -0.75 4.34 3.47 2pnjB1 ALA 155 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 2pnjB1 PRO 156 HA -0.00 -0.02 0.30 -0.51 4.44 4.20 2pnjB1 PRO 156 HB2 -0.03 -0.03 -0.02 -0.04 2.28 2.16 2pnjB1 PRO 156 HB3 -0.02 -0.00 0.01 -0.04 2.02 1.97 2pnjB1 PRO 156 HG2 -0.03 0.31 -0.32 -0.04 2.03 1.95 2pnjB1 PRO 156 HG3 -0.03 0.03 -0.13 -0.04 2.03 1.86 2pnjB1 PRO 156 HD2 -0.08 -0.35 0.38 -0.04 3.68 3.59 2pnjB1 PRO 156 HD3 -0.07 0.31 0.66 -0.04 3.65 4.51 2pnjB1 HIS 157 H 0.16 0.07 0.16 -0.55 8.41 8.26 2pnjB1 HIS 157 HA 0.00 0.31 1.04 -0.75 4.63 5.23 2pnjB1 HIS 157 HB2 -0.00 -0.05 0.04 -0.04 3.26 3.22 2pnjB1 HIS 157 HB3 0.01 -0.05 0.03 -0.04 3.20 3.15 2pnjB1 HIS 157 HD2 -0.01 -0.04 -0.11 -0.04 6.97 6.77 2pnjB1 HIS 157 HE1 -0.05 0.32 -0.15 -0.04 7.75 7.83 2pnjB1 LYS 158 H 0.11 0.60 0.35 -0.55 8.42 8.93 2pnjB1 LYS 158 HA -0.02 0.07 0.73 -0.75 4.32 4.35 2pnjB1 LYS 158 HB2 -0.06 0.08 -0.21 -0.04 1.87 1.64 2pnjB1 LYS 158 HB3 0.00 -0.01 -0.04 -0.04 1.79 1.70 2pnjB1 LYS 158 HG2 -0.79 0.04 -0.24 -0.04 1.46 0.42 2pnjB1 LYS 158 HG3 -0.33 -0.05 0.08 -0.04 1.46 1.12 2pnjB1 LYS 158 HD2 -0.16 0.02 -0.03 -0.04 1.69 1.48 2pnjB1 LYS 158 HD3 -0.11 0.04 -0.09 -0.04 1.68 1.47 2pnjB1 LYS 158 HE2 -0.85 -0.01 -0.09 -0.04 2.99 1.99 2pnjB1 LYS 158 HE3 -0.34 -0.04 -0.02 -0.04 2.99 2.54 2pnjB1 TYR 159 H -0.11 0.16 0.15 -0.55 8.29 7.94 2pnjB1 TYR 159 HA 0.06 0.24 0.96 -0.75 4.56 5.06 2pnjB1 TYR 159 HB2 -0.00 0.03 0.09 -0.04 3.06 3.14 2pnjB1 TYR 159 HB3 -0.02 0.02 0.05 -0.04 2.98 2.98 2pnjB1 TYR 159 HD2 -0.05 0.05 -0.27 -0.04 7.15 6.84 2pnjB1 TYR 159 HE2 -0.06 -0.03 -0.08 -0.04 6.85 6.64 2pnjB1 TYR 160 H 0.31 0.78 0.37 -0.55 8.29 9.20 2pnjB1 TYR 160 HA -0.18 0.17 0.88 -0.75 4.56 4.68 2pnjB1 TYR 160 HB2 0.01 -0.07 -0.08 -0.04 3.06 2.88 2pnjB1 TYR 160 HB3 -0.04 -0.00 -0.08 -0.04 2.98 2.82 2pnjB1 TYR 160 HD2 -0.04 -0.03 -0.17 -0.04 7.15 6.86 2pnjB1 TYR 160 HE2 -0.06 0.04 -0.19 -0.04 6.85 6.60 2pnjB1 ILE 161 H 0.01 0.17 0.12 -0.55 8.25 8.00 2pnjB1 ILE 161 HA -0.05 0.23 0.98 -0.75 4.18 4.59 2pnjB1 ILE 161 HB -0.21 -0.02 0.12 -0.04 1.89 1.75 2pnjB1 ILE 161 HG12 -0.01 0.04 -0.14 -0.04 1.49 1.34 2pnjB1 ILE 161 HG13 0.19 -0.00 -0.15 -0.04 1.21 1.21 2pnjB1 ILE 161 HG23 -1.06 -0.01 -0.16 -0.04 0.93 -0.34 2pnjB1 ILE 161 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.75 2pnjB1 GLY 162 H -0.08 0.76 0.14 -0.55 8.43 8.70 2pnjB1 GLY 162 HA2 -0.04 0.16 0.48 -0.51 4.01 4.10 2pnjB1 GLY 162 HA3 0.01 -0.02 0.21 -0.51 4.01 3.70 2pnjB1 PHE 163 H -0.03 0.87 0.08 -0.55 8.34 8.70 2pnjB1 PHE 163 HA 0.01 0.21 0.78 -0.75 4.62 4.87 2pnjB1 PHE 163 HB2 0.01 0.39 -0.06 -0.04 3.15 3.45 2pnjB1 PHE 163 HB3 0.02 -0.17 -0.12 -0.04 3.06 2.75 2pnjB1 PHE 163 HD2 0.04 0.17 -0.26 -0.04 7.28 7.18 2pnjB1 PHE 163 HE2 0.03 -0.01 -0.10 -0.04 7.38 7.26 2pnjB1 PHE 163 HZ 0.04 -0.03 -0.25 -0.04 7.32 7.04 2pnjB1 ARG 164 H 0.07 0.33 0.33 -0.55 8.46 8.64 2pnjB1 ARG 164 HA -0.18 0.02 0.47 -0.75 4.34 3.90 2pnjB1 ARG 164 HB2 -0.18 0.00 0.13 -0.04 1.90 1.81 2pnjB1 ARG 164 HB3 -0.74 0.02 0.20 -0.04 1.80 1.24 2pnjB1 ARG 164 HG2 -0.52 -0.01 -0.05 -0.04 1.67 1.05 2pnjB1 ARG 164 HG3 -1.09 0.03 -0.06 -0.04 1.67 0.51 2pnjB1 ARG 164 HD2 -0.18 -0.02 0.02 -0.04 3.22 3.00 2pnjB1 ARG 164 HD3 -0.12 -0.04 -0.14 -0.04 3.22 2.88 2pnjB1 TYR 165 H 0.02 0.32 0.10 -0.55 8.29 8.18 2pnjB1 TYR 165 HA 0.01 0.24 0.96 -0.75 4.56 5.02 2pnjB1 TYR 165 HB2 0.20 0.00 0.01 -0.04 3.06 3.23 2pnjB1 TYR 165 HB3 -0.05 0.10 0.20 -0.04 2.98 3.18 2pnjB1 TYR 165 HD2 -0.00 0.02 -0.11 -0.04 7.15 7.02 2pnjB1 TYR 165 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.73 2pnjB1 VAL 166 H 0.12 0.16 -0.09 -0.55 8.24 7.88 2pnjB1 VAL 166 HA 0.01 0.19 0.65 -0.75 4.13 4.23 2pnjB1 VAL 166 HB 0.04 -0.00 0.03 -0.04 2.12 2.15 2pnjB1 VAL 166 HG13 0.01 -0.01 -0.32 -0.04 0.97 0.61 2pnjB1 VAL 166 HG23 -0.13 0.05 -0.12 -0.04 0.95 0.70 2pnjB1 HIS 167 H -0.01 0.09 0.03 -0.55 8.41 7.98 2pnjB1 HIS 167 HA 0.11 -0.04 0.47 -0.75 4.63 4.42 2pnjB1 HIS 167 HB2 0.07 -0.03 -0.01 -0.04 3.26 3.25 2pnjB1 HIS 167 HB3 0.06 0.08 -0.03 -0.04 3.20 3.27 2pnjB1 HIS 167 HD2 0.06 -0.04 0.03 -0.04 6.97 6.97 2pnjB1 HIS 167 HE1 0.05 0.05 -0.03 -0.04 7.75 7.77 2pnjB1 PRO 168 HA 0.12 -0.01 0.40 -0.51 4.44 4.43 2pnjB1 PRO 168 HB2 -0.04 0.33 0.11 -0.04 2.28 2.63 2pnjB1 PRO 168 HB3 0.03 0.04 0.14 -0.04 2.02 2.18 2pnjB1 PRO 168 HG2 -0.20 -0.05 0.02 -0.04 2.03 1.76 2pnjB1 PRO 168 HG3 -0.04 0.03 0.13 -0.04 2.03 2.11 2pnjB1 PRO 168 HD2 0.23 0.51 1.15 -0.04 3.68 5.53 2pnjB1 PRO 168 HD3 0.11 0.07 -0.02 -0.04 3.65 3.77 2pnjB1 LEU 169 H 0.10 0.04 0.16 -0.55 8.37 8.13 2pnjB1 LEU 169 HA 0.04 0.52 0.72 -0.75 4.35 4.87 2pnjB1 LEU 169 HB2 0.02 -0.12 0.10 -0.04 1.64 1.60 2pnjB1 LEU 169 HB3 -0.02 -0.01 0.05 -0.04 1.64 1.62 2pnjB1 LEU 169 HG -0.19 -0.09 -0.35 -0.04 1.64 0.97 2pnjB1 LEU 169 HD13 -0.10 0.01 -0.08 -0.04 0.93 0.72 2pnjB1 LEU 169 HD23 -0.04 0.05 -0.29 -0.04 0.89 0.57 2pnjB1 THR 170 H -0.01 0.58 0.09 -0.55 8.28 8.40 2pnjB1 THR 170 HA -0.02 0.02 0.31 -0.75 4.39 3.95 2pnjB1 THR 170 HB -0.07 -0.01 -0.05 -0.04 4.32 4.15 2pnjB1 THR 170 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.02 2pnjB1 GLU 171 H -0.07 0.09 -0.30 -0.55 8.60 7.77 2pnjB1 GLU 171 HA -0.43 0.15 0.41 -0.75 4.29 3.67 2pnjB1 GLU 171 HB2 -0.01 -0.06 0.02 -0.04 2.09 2.00 2pnjB1 GLU 171 HB3 0.05 0.08 -0.01 -0.04 1.99 2.07 2pnjB1 GLU 171 HG2 0.08 0.06 -0.00 -0.04 2.34 2.43 2pnjB1 GLU 171 HG3 -0.02 0.09 -0.02 -0.04 2.34 2.35 2pnjB1 GLU 172 H -0.03 0.08 -0.21 -0.55 8.60 7.90 2pnjB1 GLU 172 HA -0.00 0.12 0.56 -0.75 4.29 4.22 2pnjB1 GLU 172 HB2 0.05 0.03 0.14 -0.04 2.09 2.27 2pnjB1 GLU 172 HB3 0.05 0.04 0.04 -0.04 1.99 2.08 2pnjB1 GLU 172 HG2 0.07 0.08 0.02 -0.04 2.34 2.47 2pnjB1 GLU 172 HG3 0.06 -0.08 0.04 -0.04 2.34 2.32 2pnjB1 ALA 173 H -0.04 0.47 -0.14 -0.55 8.40 8.15 2pnjB1 ALA 173 HA 0.04 0.05 0.48 -0.75 4.34 4.15 2pnjB1 ALA 173 HB3 0.02 0.07 -0.09 -0.04 1.41 1.37 2pnjB1 ILE 174 H -0.18 0.48 -0.21 -0.55 8.25 7.79 2pnjB1 ILE 174 HA -0.05 0.03 0.33 -0.75 4.18 3.74 2pnjB1 ILE 174 HB -0.85 0.06 0.10 -0.04 1.89 1.16 2pnjB1 ILE 174 HG12 0.13 -0.04 -0.04 -0.04 1.49 1.51 2pnjB1 ILE 174 HG13 -0.13 0.17 0.07 -0.04 1.21 1.28 2pnjB1 ILE 174 HG23 -0.25 0.01 -0.14 -0.04 0.93 0.50 2pnjB1 ILE 174 HD13 -0.40 -0.03 -0.10 -0.04 0.88 0.31 2pnjB1 GLU 175 H -0.24 0.44 -0.20 -0.55 8.60 8.04 2pnjB1 GLU 175 HA 0.07 0.06 0.48 -0.75 4.29 4.15 2pnjB1 GLU 175 HB2 0.10 0.01 0.12 -0.04 2.09 2.27 2pnjB1 GLU 175 HB3 -0.02 0.05 0.20 -0.04 1.99 2.19 2pnjB1 GLU 175 HG2 0.04 -0.06 -0.04 -0.04 2.34 2.24 2pnjB1 GLU 175 HG3 0.04 0.02 -0.46 -0.04 2.34 1.90 2pnjB1 GLU 176 H -0.04 0.31 -0.46 -0.55 8.60 7.87 2pnjB1 GLU 176 HA 0.04 0.03 0.40 -0.75 4.29 4.00 2pnjB1 GLU 176 HB2 0.06 0.04 0.10 -0.04 2.09 2.25 2pnjB1 GLU 176 HB3 0.12 0.07 0.07 -0.04 1.99 2.21 2pnjB1 GLU 176 HG2 0.14 0.02 -0.03 -0.04 2.34 2.43 2pnjB1 GLU 176 HG3 0.07 -0.04 0.01 -0.04 2.34 2.33 2pnjB1 MET 177 H -0.21 0.49 -0.11 -0.55 8.47 8.09 2pnjB1 MET 177 HA -0.28 0.04 0.37 -0.75 4.52 3.89 2pnjB1 MET 177 HB2 -0.19 0.08 0.06 -0.04 2.15 2.05 2pnjB1 MET 177 HB3 -0.37 -0.01 -0.09 -0.04 2.03 1.52 2pnjB1 MET 177 HG2 -2.15 -0.05 -0.11 -0.04 2.63 0.29 2pnjB1 MET 177 HG3 -0.83 0.37 0.01 -0.04 2.56 2.06 2pnjB1 MET 177 HE3 -0.37 -0.01 -0.16 -0.04 2.10 1.52 2pnjB1 GLU 178 H 0.00 0.54 -0.16 -0.55 8.60 8.43 2pnjB1 GLU 178 HA 0.06 0.05 0.43 -0.75 4.29 4.07 2pnjB1 GLU 178 HB2 0.10 0.08 0.13 -0.04 2.09 2.36 2pnjB1 GLU 178 HB3 0.12 -0.00 -0.02 -0.04 1.99 2.05 2pnjB1 GLU 178 HG2 0.22 0.05 0.02 -0.04 2.34 2.59 2pnjB1 GLU 178 HG3 0.29 -0.02 -0.04 -0.04 2.34 2.53 2pnjB1 ARG 179 H 0.04 0.47 -0.12 -0.55 8.46 8.30 2pnjB1 ARG 179 HA 0.04 -0.01 0.38 -0.75 4.34 3.99 2pnjB1 ARG 179 HB2 0.04 0.14 -0.02 -0.04 1.90 2.02 2pnjB1 ARG 179 HB3 0.03 -0.08 0.04 -0.04 1.80 1.74 2pnjB1 ARG 179 HG2 0.04 0.40 0.21 -0.04 1.67 2.28 2pnjB1 ARG 179 HG3 0.04 -0.13 0.03 -0.04 1.67 1.56 2pnjB1 ARG 179 HD2 0.03 -0.09 -0.02 -0.04 3.22 3.10 2pnjB1 ARG 179 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 2pnjB1 ASP 180 H 0.03 0.29 -0.55 -0.55 8.40 7.62 2pnjB1 ASP 180 HA 0.03 0.02 0.45 -0.75 4.63 4.38 2pnjB1 ASP 180 HB2 0.08 0.06 0.04 -0.04 2.71 2.84 2pnjB1 ASP 180 HB3 0.06 -0.02 0.06 -0.04 2.70 2.76 2pnjB1 GLY 181 H 0.01 0.42 -0.53 -0.55 8.43 7.79 2pnjB1 GLY 181 HA2 0.01 0.05 0.29 -0.51 4.01 3.84 2pnjB1 GLY 181 HA3 0.00 -0.06 0.29 -0.51 4.01 3.73 2pnjB1 LEU 182 H -0.03 0.13 -0.22 -0.55 8.37 7.70 2pnjB1 LEU 182 HA -0.04 0.23 0.43 -0.75 4.35 4.23 2pnjB1 LEU 182 HB2 -0.10 -0.06 -0.11 -0.04 1.64 1.33 2pnjB1 LEU 182 HB3 -0.11 -0.06 -0.21 -0.04 1.64 1.22 2pnjB1 LEU 182 HG -0.04 -0.12 -0.26 -0.04 1.64 1.18 2pnjB1 LEU 182 HD13 0.04 0.04 -0.43 -0.04 0.93 0.54 2pnjB1 LEU 182 HD23 -0.09 -0.00 -0.08 -0.04 0.89 0.67 2pnjB1 GLU 183 H -0.06 0.34 0.35 -0.55 8.60 8.68 2pnjB1 GLU 183 HA -0.05 0.09 0.74 -0.75 4.29 4.32 2pnjB1 GLU 183 HB2 -0.06 0.08 0.22 -0.04 2.09 2.29 2pnjB1 GLU 183 HB3 -0.05 -0.08 0.10 -0.04 1.99 1.91 2pnjB1 GLU 183 HG2 -0.03 -0.04 0.09 -0.04 2.34 2.31 2pnjB1 GLU 183 HG3 -0.04 0.09 0.11 -0.04 2.34 2.47 2pnjB1 ARG 184 H -0.10 0.43 0.16 -0.55 8.46 8.39 2pnjB1 ARG 184 HA -0.15 0.18 0.98 -0.75 4.34 4.60 2pnjB1 ARG 184 HB2 -0.07 -0.01 -0.08 -0.04 1.90 1.70 2pnjB1 ARG 184 HB3 -0.07 -0.10 0.01 -0.04 1.80 1.59 2pnjB1 ARG 184 HG2 -0.06 0.17 -0.01 -0.04 1.67 1.73 2pnjB1 ARG 184 HG3 -0.05 0.00 -0.10 -0.04 1.67 1.49 2pnjB1 ARG 184 HD2 -0.02 -0.00 -0.09 -0.04 3.22 3.06 2pnjB1 ARG 184 HD3 -0.01 -0.08 -0.14 -0.04 3.22 2.96 2pnjB1 ALA 185 H -0.42 0.83 0.24 -0.55 8.40 8.51 2pnjB1 ALA 185 HA -0.39 0.20 1.00 -0.75 4.34 4.40 2pnjB1 ALA 185 HB3 -1.73 -0.02 -0.11 -0.04 1.41 -0.49 2pnjB1 ILE 186 H -0.10 0.67 0.29 -0.55 8.25 8.56 2pnjB1 ILE 186 HA 0.18 0.27 1.06 -0.75 4.18 4.94 2pnjB1 ILE 186 HB 0.04 -0.04 0.15 -0.04 1.89 2.00 2pnjB1 ILE 186 HG12 0.23 0.06 -0.20 -0.04 1.49 1.54 2pnjB1 ILE 186 HG13 0.05 -0.00 -0.43 -0.04 1.21 0.78 2pnjB1 ILE 186 HG23 -0.15 -0.03 -0.35 -0.04 0.93 0.35 2pnjB1 ILE 186 HD13 0.09 -0.00 -0.15 -0.04 0.88 0.78 2pnjB1 ALA 187 H 0.50 0.87 0.34 -0.55 8.40 9.57 2pnjB1 ALA 187 HA 0.43 0.07 0.70 -0.75 4.34 4.79 2pnjB1 ALA 187 HB3 0.45 -0.01 0.12 -0.04 1.41 1.93 2pnjB1 PHE 188 H 0.32 0.80 0.30 -0.55 8.34 9.21 2pnjB1 PHE 188 HA 0.02 0.13 0.81 -0.75 4.62 4.82 2pnjB1 PHE 188 HB2 -0.03 0.01 -0.13 -0.04 3.15 2.96 2pnjB1 PHE 188 HB3 0.03 0.00 0.02 -0.04 3.06 3.07 2pnjB1 PHE 188 HD2 -0.07 0.06 -0.06 -0.04 7.28 7.16 2pnjB1 PHE 188 HE2 -0.78 -0.03 -0.08 -0.04 7.38 6.46 2pnjB1 PHE 188 HZ -1.09 -0.06 -0.04 -0.04 7.32 6.08 2pnjB1 THR 189 H 0.41 0.45 0.19 -0.55 8.28 8.78 2pnjB1 THR 189 HA 0.21 -0.03 0.54 -0.75 4.39 4.36 2pnjB1 THR 189 HB 0.27 0.03 0.13 -0.04 4.32 4.70 2pnjB1 THR 189 HG23 0.48 0.14 -0.14 -0.04 1.22 1.65 2pnjB1 GLN 190 H 0.07 0.53 0.30 -0.55 8.47 8.83 2pnjB1 GLN 190 HA 0.32 0.21 0.68 -0.75 4.36 4.81 2pnjB1 GLN 190 HB2 -0.11 0.03 0.10 -0.04 2.15 2.13 2pnjB1 GLN 190 HB3 0.01 -0.10 0.14 -0.04 2.02 2.02 2pnjB1 GLN 190 HG2 -0.06 0.01 -0.07 -0.04 2.40 2.24 2pnjB1 GLN 190 HG3 -0.02 -0.07 -0.10 -0.04 2.39 2.15 2pnjB1 GLN 190 HE21 -1.80 -0.01 -0.20 -0.04 6.97 4.92 2pnjB1 GLN 190 HE22 -0.54 0.28 -0.25 -0.04 7.69 7.13 2pnjB1 TYR 191 H 0.24 0.08 -0.25 -0.55 8.29 7.81 2pnjB1 TYR 191 HA -0.04 0.21 0.84 -0.75 4.56 4.82 2pnjB1 TYR 191 HB2 0.02 -0.06 0.13 -0.04 3.06 3.11 2pnjB1 TYR 191 HB3 0.01 0.15 0.11 -0.04 2.98 3.20 2pnjB1 TYR 191 HD2 0.04 0.10 0.05 -0.04 7.15 7.31 2pnjB1 TYR 191 HE2 0.04 0.00 -0.02 -0.04 6.85 6.83 2pnjB1 PRO 192 HA -1.67 0.06 0.32 -0.51 4.44 2.64 2pnjB1 PRO 192 HB2 -0.33 0.05 -0.13 -0.04 2.28 1.83 2pnjB1 PRO 192 HB3 -0.97 0.16 -0.12 -0.04 2.02 1.04 2pnjB1 PRO 192 HG2 -0.25 0.08 -0.11 -0.04 2.03 1.72 2pnjB1 PRO 192 HG3 -1.15 0.05 -0.11 -0.04 2.03 0.78 2pnjB1 PRO 192 HD2 -0.13 0.12 0.04 -0.04 3.68 3.66 2pnjB1 PRO 192 HD3 -0.33 0.36 -0.18 -0.04 3.65 3.45 2pnjB1 GLN 193 H 0.02 0.17 -0.30 -0.55 8.47 7.81 2pnjB1 GLN 193 HA 0.08 0.12 0.83 -0.75 4.36 4.64 2pnjB1 GLN 193 HB2 0.15 -0.01 -0.02 -0.04 2.15 2.23 2pnjB1 GLN 193 HB3 0.06 0.01 -0.08 -0.04 2.02 1.97 2pnjB1 GLN 193 HG2 -0.06 0.04 -0.40 -0.04 2.40 1.94 2pnjB1 GLN 193 HG3 -0.03 -0.00 -0.33 -0.04 2.39 1.99 2pnjB1 GLN 193 HE21 -0.05 0.49 0.21 -0.04 6.97 7.59 2pnjB1 GLN 193 HE22 -0.07 0.02 0.05 -0.04 7.69 7.64 2pnjB1 TYR 194 H 0.26 0.16 0.11 -0.55 8.29 8.26 2pnjB1 TYR 194 HA 0.08 0.05 0.41 -0.75 4.56 4.35 2pnjB1 TYR 194 HB2 0.09 0.13 0.09 -0.04 3.06 3.33 2pnjB1 TYR 194 HB3 0.08 -0.02 0.10 -0.04 2.98 3.10 2pnjB1 TYR 194 HD2 0.06 0.17 -0.17 -0.04 7.15 7.18 2pnjB1 TYR 194 HE2 0.02 -0.00 -0.13 -0.04 6.85 6.70 2pnjB1 SER 195 H -0.37 0.13 0.34 -0.55 8.46 8.01 2pnjB1 SER 195 HA -0.02 0.17 0.63 -0.75 4.49 4.50 2pnjB1 SER 195 HB2 -0.44 0.15 0.07 -0.04 3.95 3.69 2pnjB1 SER 195 HB3 -0.46 -0.01 0.12 -0.04 3.93 3.55 2pnjB1 CYS 196 H -0.06 0.26 0.16 -0.55 8.50 8.32 2pnjB1 CYS 196 HA -0.12 0.06 0.62 -0.75 4.58 4.38 2pnjB1 CYS 196 HB2 -0.02 0.06 0.12 -0.04 2.97 3.09 2pnjB1 CYS 196 HB3 0.02 0.07 0.11 -0.04 2.97 3.13 2pnjB1 SER 197 H -0.20 0.05 -0.15 -0.55 8.46 7.61 2pnjB1 SER 197 HA -0.11 0.24 0.49 -0.75 4.49 4.35 2pnjB1 SER 197 HB2 -0.14 0.08 0.16 -0.04 3.95 3.99 2pnjB1 SER 197 HB3 -0.13 0.12 0.08 -0.04 3.93 3.96 2pnjB1 THR 198 H -0.32 0.15 -0.79 -0.55 8.28 6.77 2pnjB1 THR 198 HA -0.35 0.20 0.74 -0.75 4.39 4.22 2pnjB1 THR 198 HB -0.52 -0.14 0.02 -0.04 4.32 3.65 2pnjB1 THR 198 HG23 -1.06 -0.09 0.17 -0.04 1.22 0.19 2pnjB1 THR 199 H -0.42 0.12 0.23 -0.55 8.28 7.66 2pnjB1 THR 199 HA 0.01 0.05 0.52 -0.75 4.39 4.22 2pnjB1 THR 199 HB -0.70 -0.01 0.19 -0.04 4.32 3.76 2pnjB1 THR 199 HG23 0.19 0.08 -0.01 -0.04 1.22 1.44 2pnjB1 GLY 200 H -0.51 0.39 0.06 -0.55 8.43 7.82 2pnjB1 GLY 200 HA2 0.10 0.08 0.41 -0.51 4.01 4.08 2pnjB1 GLY 200 HA3 -0.03 0.04 0.40 -0.51 4.01 3.91 2pnjB1 SER 201 H -0.10 0.16 -0.33 -0.55 8.46 7.64 2pnjB1 SER 201 HA -0.00 -0.00 0.44 -0.75 4.49 4.17 2pnjB1 SER 201 HB2 -0.02 0.01 -0.01 -0.04 3.95 3.88 2pnjB1 SER 201 HB3 -0.07 0.09 -0.23 -0.04 3.93 3.69 2pnjB1 SER 202 H -0.03 0.34 -0.32 -0.55 8.46 7.91 2pnjB1 SER 202 HA -0.01 0.02 0.45 -0.75 4.49 4.19 2pnjB1 SER 202 HB2 0.06 0.08 0.17 -0.04 3.95 4.22 2pnjB1 SER 202 HB3 0.09 0.01 -0.12 -0.04 3.93 3.87 2pnjB1 LEU 203 H 0.06 0.57 0.00 -0.55 8.37 8.47 2pnjB1 LEU 203 HA 0.16 0.06 0.60 -0.75 4.35 4.42 2pnjB1 LEU 203 HB2 0.14 0.03 0.11 -0.04 1.64 1.89 2pnjB1 LEU 203 HB3 0.29 0.03 -0.00 -0.04 1.64 1.91 2pnjB1 LEU 203 HG 0.10 0.17 0.04 -0.04 1.64 1.91 2pnjB1 LEU 203 HD13 0.02 -0.02 -0.05 -0.04 0.93 0.84 2pnjB1 LEU 203 HD23 0.02 0.00 -0.06 -0.04 0.89 0.81 2pnjB1 ASN 204 H 0.07 0.73 -0.03 -0.55 8.53 8.76 2pnjB1 ASN 204 HA 0.11 0.03 0.56 -0.75 4.76 4.71 2pnjB1 ASN 204 HB2 0.04 0.14 0.14 -0.04 2.88 3.15 2pnjB1 ASN 204 HB3 0.07 -0.06 -0.03 -0.04 2.79 2.72 2pnjB1 ASN 204 HD21 0.03 -0.08 -0.11 -0.04 7.03 6.83 2pnjB1 ASN 204 HD22 0.03 -0.03 -0.06 -0.04 7.74 7.64 2pnjB1 ALA 205 H 0.01 0.42 -0.25 -0.55 8.40 8.03 2pnjB1 ALA 205 HA -0.02 0.01 0.47 -0.75 4.34 4.04 2pnjB1 ALA 205 HB3 -0.04 0.04 0.05 -0.04 1.41 1.42 2pnjB1 ILE 206 H -0.05 0.31 -0.29 -0.55 8.25 7.67 2pnjB1 ILE 206 HA -0.24 0.03 0.48 -0.75 4.18 3.69 2pnjB1 ILE 206 HB -0.13 0.15 0.15 -0.04 1.89 2.03 2pnjB1 ILE 206 HG12 -0.13 -0.05 -0.03 -0.04 1.49 1.24 2pnjB1 ILE 206 HG13 -0.03 0.24 0.12 -0.04 1.21 1.51 2pnjB1 ILE 206 HG23 -0.77 0.01 -0.14 -0.04 0.93 -0.01 2pnjB1 ILE 206 HD13 0.05 -0.02 -0.04 -0.04 0.88 0.82 2pnjB1 TYR 207 H -0.16 0.48 -0.04 -0.55 8.29 8.01 2pnjB1 TYR 207 HA -1.07 0.12 0.50 -0.75 4.56 3.35 2pnjB1 TYR 207 HB2 -0.51 0.04 0.08 -0.04 3.06 2.64 2pnjB1 TYR 207 HB3 -0.21 0.02 0.16 -0.04 2.98 2.91 2pnjB1 TYR 207 HD2 -0.14 0.04 -0.05 -0.04 7.15 6.97 2pnjB1 TYR 207 HE2 -0.00 -0.01 -0.07 -0.04 6.85 6.73 2pnjB1 ARG 208 H -0.11 0.51 -0.20 -0.55 8.46 8.10 2pnjB1 ARG 208 HA -0.54 0.03 0.29 -0.75 4.34 3.36 2pnjB1 ARG 208 HB2 -0.07 0.03 0.16 -0.04 1.90 1.99 2pnjB1 ARG 208 HB3 -0.10 -0.04 -0.01 -0.04 1.80 1.61 2pnjB1 ARG 208 HG2 -0.02 -0.03 -0.00 -0.04 1.67 1.58 2pnjB1 ARG 208 HG3 0.10 0.16 0.03 -0.04 1.67 1.91 2pnjB1 ARG 208 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.10 2pnjB1 ARG 208 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 2pnjB1 TYR 209 H -0.12 0.41 -0.37 -0.55 8.29 7.66 2pnjB1 TYR 209 HA -0.20 -0.06 0.32 -0.75 4.56 3.87 2pnjB1 TYR 209 HB2 -0.24 -0.06 0.11 -0.04 3.06 2.83 2pnjB1 TYR 209 HB3 -0.44 0.18 0.13 -0.04 2.98 2.80 2pnjB1 TYR 209 HD2 -0.78 -0.01 -0.08 -0.04 7.15 6.24 2pnjB1 TYR 209 HE2 -0.25 -0.00 -0.08 -0.04 6.85 6.48 2pnjB1 TYR 210 H -0.19 0.31 -0.30 -0.55 8.29 7.57 2pnjB1 TYR 210 HA -0.23 0.11 0.53 -0.75 4.56 4.22 2pnjB1 TYR 210 HB2 -0.24 0.06 0.12 -0.04 3.06 2.96 2pnjB1 TYR 210 HB3 -0.00 0.05 0.01 -0.04 2.98 2.99 2pnjB1 TYR 210 HD2 -0.16 0.13 -0.05 -0.04 7.15 7.02 2pnjB1 TYR 210 HE2 0.00 -0.03 -0.06 -0.04 6.85 6.71 2pnjB1 ASN 211 H -0.34 0.28 -0.20 -0.55 8.53 7.71 2pnjB1 ASN 211 HA -0.14 0.07 0.47 -0.75 4.76 4.40 2pnjB1 ASN 211 HB2 -0.88 0.07 0.05 -0.04 2.88 2.08 2pnjB1 ASN 211 HB3 -0.43 -0.01 0.06 -0.04 2.79 2.37 2pnjB1 ASN 211 HD21 0.01 -0.08 -0.00 -0.04 7.03 6.92 2pnjB1 ASN 211 HD22 -0.07 0.08 0.01 -0.04 7.74 7.72 2pnjB1 GLN 212 H -0.24 0.31 -0.36 -0.55 8.47 7.64 2pnjB1 GLN 212 HA -0.11 0.06 0.31 -0.75 4.36 3.86 2pnjB1 LYS 216 HA -0.01 -0.05 0.24 -0.75 4.32 3.74 2pnjB1 LYS 216 HB2 0.01 -0.07 0.05 -0.04 1.87 1.83 2pnjB1 LYS 216 HB3 -0.02 0.11 0.01 -0.04 1.79 1.84 2pnjB1 LYS 216 HG2 0.01 -0.03 0.05 -0.04 1.46 1.45 2pnjB1 LYS 216 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.40 2pnjB1 LYS 216 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 2pnjB1 LYS 216 HD3 0.02 0.03 0.04 -0.04 1.68 1.73 2pnjB1 LYS 216 HE2 0.02 -0.01 0.00 -0.04 2.99 2.96 2pnjB1 LYS 216 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2pnjB1 PRO 217 HA 0.05 -0.01 0.59 -0.51 4.44 4.56 2pnjB1 PRO 217 HB2 -0.00 0.15 0.09 -0.04 2.28 2.47 2pnjB1 PRO 217 HB3 0.15 -0.05 0.14 -0.04 2.02 2.22 2pnjB1 PRO 217 HG2 -0.31 0.03 0.10 -0.04 2.03 1.81 2pnjB1 PRO 217 HG3 -1.75 -0.02 0.08 -0.04 2.03 0.30 2pnjB1 PRO 217 HD2 -0.17 0.08 0.19 -0.04 3.68 3.75 2pnjB1 PRO 217 HD3 -0.28 0.11 0.16 -0.04 3.65 3.60 2pnjB1 THR 218 H 0.16 0.07 0.15 -0.55 8.28 8.12 2pnjB1 THR 218 HA 0.03 0.20 0.83 -0.75 4.39 4.70 2pnjB1 THR 218 HB 0.04 -0.01 0.17 -0.04 4.32 4.48 2pnjB1 THR 218 HG23 0.08 0.01 -0.03 -0.04 1.22 1.23 2pnjB1 MET 219 H 0.08 0.02 -0.05 -0.55 8.47 7.97 2pnjB1 MET 219 HA -0.05 0.31 0.59 -0.75 4.52 4.61 2pnjB1 MET 219 HB2 -0.23 -0.07 -0.31 -0.04 2.15 1.49 2pnjB1 MET 219 HB3 -0.09 0.39 -0.18 -0.04 2.03 2.11 2pnjB1 MET 219 HG2 0.07 -0.16 -0.15 -0.04 2.63 2.35 2pnjB1 MET 219 HG3 -0.30 -0.05 -0.21 -0.04 2.56 1.96 2pnjB1 MET 219 HE3 0.09 -0.03 -0.14 -0.04 2.10 1.98 2pnjB1 LYS 220 H -0.11 0.65 0.29 -0.55 8.42 8.69 2pnjB1 LYS 220 HA -0.00 0.10 0.82 -0.75 4.32 4.49 2pnjB1 LYS 220 HB2 -0.05 -0.06 0.16 -0.04 1.87 1.89 2pnjB1 LYS 220 HB3 -0.01 0.12 0.08 -0.04 1.79 1.95 2pnjB1 LYS 220 HG2 -0.04 0.08 0.07 -0.04 1.46 1.53 2pnjB1 LYS 220 HG3 -0.03 -0.05 0.01 -0.04 1.46 1.36 2pnjB1 LYS 220 HD2 -0.02 -0.08 -0.09 -0.04 1.69 1.46 2pnjB1 LYS 220 HD3 -0.02 0.16 0.01 -0.04 1.68 1.78 2pnjB1 LYS 220 HE2 -0.02 -0.06 -0.10 -0.04 2.99 2.77 2pnjB1 LYS 220 HE3 -0.02 0.06 -0.41 -0.04 2.99 2.58 2pnjB1 TRP 221 H 0.18 0.17 0.26 -0.55 7.97 8.04 2pnjB1 TRP 221 HA 0.12 0.37 1.02 -0.75 4.62 5.37 2pnjB1 TRP 221 HB2 -0.20 0.03 0.15 -0.04 3.23 3.17 2pnjB1 TRP 221 HB3 0.15 -0.03 -0.05 -0.04 3.23 3.25 2pnjB1 TRP 221 HD1 -0.09 0.15 -0.00 -0.04 7.22 7.23 2pnjB1 TRP 221 HE1 0.32 -0.04 -0.06 -0.04 10.20 10.38 2pnjB1 TRP 221 HE3 0.41 0.13 -0.00 -0.04 7.59 8.08 2pnjB1 TRP 221 HZ2 0.17 -0.02 -0.09 -0.04 7.44 7.46 2pnjB1 TRP 221 HZ3 0.22 -0.10 -0.21 -0.04 7.13 7.01 2pnjB1 TRP 221 HH2 0.07 -0.07 -0.14 -0.04 7.19 7.01 2pnjB1 SER 222 H 0.47 0.47 0.47 -0.55 8.46 9.32 2pnjB1 SER 222 HA 0.49 0.22 0.61 -0.75 4.49 5.06 2pnjB1 SER 222 HB2 0.37 0.05 0.19 -0.04 3.95 4.52 2pnjB1 SER 222 HB3 0.22 0.10 -0.03 -0.04 3.93 4.18 2pnjB1 THR 223 H 0.20 0.72 0.21 -0.55 8.28 8.86 2pnjB1 THR 223 HA 0.07 0.14 0.86 -0.75 4.39 4.71 2pnjB1 THR 223 HB -0.47 0.01 0.01 -0.04 4.32 3.83 2pnjB1 THR 223 HG23 -0.50 -0.02 0.08 -0.04 1.22 0.74 2pnjB1 ILE 224 H -0.11 0.49 0.05 -0.55 8.25 8.13 2pnjB1 ILE 224 HA -0.10 0.09 0.67 -0.75 4.18 4.09 2pnjB1 ILE 224 HB -0.35 -0.03 0.17 -0.04 1.89 1.63 2pnjB1 ILE 224 HG12 -0.61 0.05 -0.03 -0.04 1.49 0.86 2pnjB1 ILE 224 HG13 -1.06 0.01 -0.21 -0.04 1.21 -0.10 2pnjB1 ILE 224 HG23 -0.22 -0.01 -0.09 -0.04 0.93 0.58 2pnjB1 ILE 224 HD13 -1.00 -0.00 -0.18 -0.04 0.88 -0.34 2pnjB1 ASP 225 H 0.10 0.13 -0.04 -0.55 8.40 8.04 2pnjB1 ASP 225 HA 0.24 0.14 0.56 -0.75 4.63 4.82 2pnjB1 ASP 225 HB2 0.25 -0.05 0.07 -0.04 2.71 2.94 2pnjB1 ASP 225 HB3 0.04 0.09 0.00 -0.04 2.70 2.78 2pnjB1 ARG 226 H 0.31 0.22 -0.03 -0.55 8.46 8.41 2pnjB1 ARG 226 HA 0.33 0.21 0.30 -0.75 4.34 4.42 2pnjB1 ARG 226 HB2 0.19 0.04 0.19 -0.04 1.90 2.28 2pnjB1 ARG 226 HB3 0.28 0.08 -0.01 -0.04 1.80 2.11 2pnjB1 ARG 226 HG2 0.14 -0.12 -0.05 -0.04 1.67 1.59 2pnjB1 ARG 226 HG3 0.15 0.04 -0.13 -0.04 1.67 1.69 2pnjB1 ARG 226 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 2pnjB1 ARG 226 HD3 0.09 0.00 0.01 -0.04 3.22 3.28 2pnjB1 TRP 227 H 0.07 0.74 0.24 -0.55 7.97 8.47 2pnjB1 TRP 227 HA 0.13 0.04 0.49 -0.75 4.62 4.54 2pnjB1 TRP 227 HB2 0.17 -0.13 0.20 -0.04 3.23 3.43 2pnjB1 TRP 227 HB3 0.13 0.15 0.09 -0.04 3.23 3.56 2pnjB1 TRP 227 HD1 0.22 -0.11 -0.61 -0.04 7.22 6.68 2pnjB1 TRP 227 HE1 0.20 0.45 -0.26 -0.04 10.20 10.56 2pnjB1 TRP 227 HE3 0.13 -0.12 0.03 -0.04 7.59 7.60 2pnjB1 TRP 227 HZ2 -0.07 0.01 -0.12 -0.04 7.44 7.21 2pnjB1 TRP 227 HZ3 0.17 -0.05 -0.05 -0.04 7.13 7.16 2pnjB1 TRP 227 HH2 0.30 -0.01 -0.09 -0.04 7.19 7.35 2pnjB1 PRO 228 HA -0.05 0.05 0.10 -0.51 4.44 4.03 2pnjB1 PRO 228 HB2 0.02 0.12 0.02 -0.04 2.28 2.40 2pnjB1 PRO 228 HB3 0.02 -0.05 -0.01 -0.04 2.02 1.93 2pnjB1 PRO 228 HG2 0.08 0.06 0.01 -0.04 2.03 2.14 2pnjB1 PRO 228 HG3 0.07 0.01 0.08 -0.04 2.03 2.16 2pnjB1 PRO 228 HD2 0.17 0.10 0.07 -0.04 3.68 3.98 2pnjB1 PRO 228 HD3 0.13 0.08 0.22 -0.04 3.65 4.04 2pnjB1 THR 229 H 0.18 0.03 -0.37 -0.55 8.28 7.57 2pnjB1 THR 229 HA 0.11 0.30 0.94 -0.75 4.39 4.98 2pnjB1 THR 229 HB 0.06 0.03 0.09 -0.04 4.32 4.46 2pnjB1 THR 229 HG23 0.03 0.02 -0.33 -0.04 1.22 0.90 2pnjB1 HIS 230 H 0.38 0.31 -0.18 -0.55 8.41 8.38 2pnjB1 HIS 230 HA 0.19 0.08 0.44 -0.75 4.63 4.58 2pnjB1 HIS 230 HB2 0.37 0.10 0.14 -0.04 3.26 3.82 2pnjB1 HIS 230 HB3 0.36 -0.06 0.09 -0.04 3.20 3.56 2pnjB1 HIS 230 HD2 0.10 0.08 0.03 -0.04 6.97 7.13 2pnjB1 HIS 230 HE1 -0.23 0.06 0.03 -0.04 7.75 7.57 2pnjB1 HIS 231 H -0.37 0.17 0.22 -0.55 8.41 7.89 2pnjB1 HIS 231 HA -0.03 0.15 0.17 -0.75 4.63 4.18 2pnjB1 HIS 231 HB2 -0.06 0.05 0.11 -0.04 3.26 3.32 2pnjB1 HIS 231 HB3 -0.13 0.06 0.17 -0.04 3.20 3.25 2pnjB1 HIS 231 HD2 -0.03 0.02 -0.11 -0.04 6.97 6.81 2pnjB1 HIS 231 HE1 -0.04 0.05 -0.00 -0.04 7.75 7.72 2pnjB1 LEU 232 H -0.51 0.06 -0.18 -0.55 8.37 7.20 2pnjB1 LEU 232 HA -0.10 0.15 0.63 -0.75 4.35 4.27 2pnjB1 LEU 232 HB2 0.05 -0.03 0.04 -0.04 1.64 1.65 2pnjB1 LEU 232 HB3 -0.03 0.07 0.04 -0.04 1.64 1.67 2pnjB1 LEU 232 HG -0.92 -0.06 -0.04 -0.04 1.64 0.58 2pnjB1 LEU 232 HD13 0.02 0.02 -0.12 -0.04 0.93 0.81 2pnjB1 LEU 232 HD23 -0.01 0.02 -0.05 -0.04 0.89 0.80 2pnjB1 LEU 233 H 0.38 0.06 -0.20 -0.55 8.37 8.07 2pnjB1 LEU 233 HA 0.15 0.04 0.58 -0.75 4.35 4.37 2pnjB1 LEU 233 HB2 0.56 -0.05 0.07 -0.04 1.64 2.17 2pnjB1 LEU 233 HB3 0.34 0.22 0.04 -0.04 1.64 2.19 2pnjB1 LEU 233 HG 0.14 -0.01 -0.23 -0.04 1.64 1.50 2pnjB1 LEU 233 HD13 0.16 -0.01 -0.01 -0.04 0.93 1.02 2pnjB1 LEU 233 HD23 0.12 0.03 -0.08 -0.04 0.89 0.92 2pnjB1 ILE 234 H 0.13 0.52 -0.28 -0.55 8.25 8.07 2pnjB1 ILE 234 HA 0.21 0.03 0.28 -0.75 4.18 3.95 2pnjB1 ILE 234 HB 0.08 0.11 0.04 -0.04 1.89 2.07 2pnjB1 ILE 234 HG12 0.13 0.25 -0.34 -0.04 1.49 1.49 2pnjB1 ILE 234 HG13 0.07 0.01 -0.12 -0.04 1.21 1.13 2pnjB1 ILE 234 HG23 0.04 -0.01 -0.25 -0.04 0.93 0.67 2pnjB1 ILE 234 HD13 0.12 0.01 -0.00 -0.04 0.88 0.96 2pnjB1 GLN 235 H 0.05 0.47 -0.07 -0.55 8.47 8.37 2pnjB1 GLN 235 HA 0.04 0.04 0.46 -0.75 4.36 4.15 2pnjB1 GLN 235 HB2 0.04 0.10 0.15 -0.04 2.15 2.39 2pnjB1 GLN 235 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2pnjB1 GLN 235 HG2 0.03 -0.04 -0.14 -0.04 2.40 2.20 2pnjB1 GLN 235 HG3 0.03 0.02 0.04 -0.04 2.39 2.44 2pnjB1 GLN 235 HE21 0.03 0.00 -0.02 -0.04 6.97 6.95 2pnjB1 GLN 235 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 2pnjB1 CYS 236 H -0.02 0.47 -0.32 -0.55 8.50 8.08 2pnjB1 CYS 236 HA -0.10 -0.02 0.40 -0.75 4.58 4.11 2pnjB1 CYS 236 HB2 -0.26 0.17 0.13 -0.04 2.97 2.98 2pnjB1 CYS 236 HB3 -0.43 -0.05 -0.04 -0.04 2.97 2.42 2pnjB1 PHE 237 H -0.02 0.48 -0.18 -0.55 8.34 8.07 2pnjB1 PHE 237 HA -0.08 0.03 0.47 -0.75 4.62 4.28 2pnjB1 PHE 237 HB2 -0.00 0.14 0.17 -0.04 3.15 3.42 2pnjB1 PHE 237 HB3 0.04 -0.04 -0.03 -0.04 3.06 2.99 2pnjB1 PHE 237 HD2 -0.03 -0.00 -0.05 -0.04 7.28 7.16 2pnjB1 PHE 237 HE2 -0.07 0.04 0.02 -0.04 7.38 7.32 2pnjB1 PHE 237 HZ -0.09 -0.04 -0.10 -0.04 7.32 7.05 2pnjB1 ALA 238 H 0.14 0.65 0.05 -0.55 8.40 8.70 2pnjB1 ALA 238 HA 0.08 -0.01 0.43 -0.75 4.34 4.09 2pnjB1 ALA 238 HB3 0.04 0.02 0.07 -0.04 1.41 1.50 2pnjB1 ASP 239 H 0.06 0.76 -0.12 -0.55 8.40 8.55 2pnjB1 ASP 239 HA 0.06 0.01 0.44 -0.75 4.63 4.38 2pnjB1 ASP 239 HB2 0.08 0.10 0.14 -0.04 2.71 2.99 2pnjB1 ASP 239 HB3 0.13 -0.07 -0.05 -0.04 2.70 2.67 2pnjB1 HIS 240 H 0.18 0.54 -0.16 -0.55 8.41 8.42 2pnjB1 HIS 240 HA -0.00 -0.00 0.52 -0.75 4.63 4.39 2pnjB1 HIS 240 HB2 0.05 0.13 0.19 -0.04 3.26 3.59 2pnjB1 HIS 240 HB3 0.02 -0.10 0.03 -0.04 3.20 3.10 2pnjB1 HIS 240 HD2 -0.02 -0.10 -0.13 -0.04 6.97 6.68 2pnjB1 HIS 240 HE1 -0.16 0.09 -0.06 -0.04 7.75 7.57 2pnjB1 ILE 241 H 0.13 0.64 -0.05 -0.55 8.25 8.42 2pnjB1 ILE 241 HA 0.04 -0.03 0.48 -0.75 4.18 3.91 2pnjB1 ILE 241 HB 0.05 0.15 0.14 -0.04 1.89 2.19 2pnjB1 ILE 241 HG12 -0.07 -0.07 -0.08 -0.04 1.49 1.23 2pnjB1 ILE 241 HG13 0.08 0.10 0.00 -0.04 1.21 1.35 2pnjB1 ILE 241 HG23 -0.02 -0.01 -0.24 -0.04 0.93 0.62 2pnjB1 ILE 241 HD13 0.05 -0.02 -0.19 -0.04 0.88 0.69 2pnjB1 LEU 242 H 0.04 0.67 -0.01 -0.55 8.37 8.52 2pnjB1 LEU 242 HA 0.00 0.02 0.43 -0.75 4.35 4.04 2pnjB1 LEU 242 HB2 0.02 0.09 0.14 -0.04 1.64 1.84 2pnjB1 LEU 242 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.53 2pnjB1 LEU 242 HG 0.02 0.08 0.06 -0.04 1.64 1.76 2pnjB1 LEU 242 HD13 0.01 -0.01 -0.07 -0.04 0.93 0.82 2pnjB1 LEU 242 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 2pnjB1 LYS 243 H 0.00 0.48 -0.28 -0.55 8.42 8.07 2pnjB1 LYS 243 HA -0.12 -0.01 0.42 -0.75 4.32 3.86 2pnjB1 LYS 243 HB2 -0.04 0.25 0.22 -0.04 1.87 2.27 2pnjB1 LYS 243 HB3 -0.07 0.11 0.12 -0.04 1.79 1.91 2pnjB1 LYS 243 HG2 -0.08 -0.03 -0.05 -0.04 1.46 1.26 2pnjB1 LYS 243 HG3 -0.09 -0.03 0.05 -0.04 1.46 1.35 2pnjB1 LYS 243 HD2 -0.09 -0.05 -0.00 -0.04 1.69 1.50 2pnjB1 LYS 243 HD3 -0.08 0.02 -0.02 -0.04 1.68 1.57 2pnjB1 LYS 243 HE2 -0.62 -0.05 -0.01 -0.04 2.99 2.28 2pnjB1 LYS 243 HE3 -0.33 0.06 0.09 -0.04 2.99 2.77 2pnjB1 GLU 244 H -0.00 0.46 -0.18 -0.55 8.60 8.33 2pnjB1 GLU 244 HA 0.04 0.05 0.55 -0.75 4.29 4.18 2pnjB1 GLU 244 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 2pnjB1 GLU 244 HB3 0.10 0.05 -0.05 -0.04 1.99 2.04 2pnjB1 GLU 244 HG2 0.05 -0.11 -0.42 -0.04 2.34 1.82 2pnjB1 GLU 244 HG3 0.06 -0.00 -0.13 -0.04 2.34 2.22 2pnjB1 LEU 245 H 0.05 0.65 -0.03 -0.55 8.37 8.50 2pnjB1 LEU 245 HA 0.29 0.00 0.43 -0.75 4.35 4.31 2pnjB1 LEU 245 HB2 0.01 0.10 0.11 -0.04 1.64 1.83 2pnjB1 LEU 245 HB3 0.00 -0.00 -0.06 -0.04 1.64 1.53 2pnjB1 LEU 245 HG 0.01 0.06 -0.08 -0.04 1.64 1.59 2pnjB1 LEU 245 HD13 -0.03 -0.02 -0.12 -0.04 0.93 0.72 2pnjB1 LEU 245 HD23 -0.14 0.01 -0.08 -0.04 0.89 0.63 2pnjB1 ASP 246 H -0.05 0.40 -0.30 -0.55 8.40 7.90 2pnjB1 ASP 246 HA 0.01 0.03 0.43 -0.75 4.63 4.35 2pnjB1 ASP 246 HB2 -0.22 0.18 0.09 -0.04 2.71 2.72 2pnjB1 ASP 246 HB3 -0.11 -0.08 0.04 -0.04 2.70 2.51 2pnjB1 HIS 247 H -0.03 0.31 -0.55 -0.55 8.41 7.59 2pnjB1 HIS 247 HA -0.02 0.06 0.65 -0.75 4.63 4.56 2pnjB1 HIS 247 HB2 -0.11 0.16 0.09 -0.04 3.26 3.37 2pnjB1 HIS 247 HB3 -0.12 -0.09 0.07 -0.04 3.20 3.02 2pnjB1 HIS 247 HD2 -0.06 -0.08 -0.01 -0.04 6.97 6.78 2pnjB1 HIS 247 HE1 -0.03 -0.06 -0.03 -0.04 7.75 7.58 2pnjB1 PHE 248 H 0.32 0.31 -0.27 -0.55 8.34 8.14 2pnjB1 PHE 248 HA 0.02 0.05 0.62 -0.75 4.62 4.57 2pnjB1 PHE 248 HB2 0.00 0.23 0.00 -0.04 3.15 3.34 2pnjB1 PHE 248 HB3 0.00 -0.01 -0.15 -0.04 3.06 2.86 2pnjB1 PHE 248 HD2 -0.00 0.04 -0.01 -0.04 7.28 7.27 2pnjB1 PHE 248 HE2 -0.01 -0.02 -0.22 -0.04 7.38 7.09 2pnjB1 PHE 248 HZ -0.02 0.11 -0.41 -0.04 7.32 6.97 2pnjB1 PRO 249 HA 0.06 0.07 0.46 -0.51 4.44 4.52 2pnjB1 PRO 249 HB2 0.07 -0.11 0.03 -0.04 2.28 2.22 2pnjB1 PRO 249 HB3 0.04 0.02 0.11 -0.04 2.02 2.15 2pnjB1 PRO 249 HG2 0.06 0.04 0.06 -0.04 2.03 2.15 2pnjB1 PRO 249 HG3 0.04 0.08 0.07 -0.04 2.03 2.18 2pnjB1 PRO 249 HD2 0.23 0.05 0.13 -0.04 3.68 4.05 2pnjB1 PRO 249 HD3 0.06 0.21 0.20 -0.04 3.65 4.08 2pnjB1 LEU 250 H 0.04 0.15 0.18 -0.55 8.37 8.19 2pnjB1 LEU 250 HA 0.04 0.19 0.32 -0.75 4.35 4.14 2pnjB1 LEU 250 HB2 0.02 -0.05 0.04 -0.04 1.64 1.61 2pnjB1 LEU 250 HB3 0.02 0.03 0.06 -0.04 1.64 1.71 2pnjB1 LEU 250 HD23 0.02 -0.01 0.04 -0.04 0.89 0.89 2pnjB1 GLU 251 H 0.03 0.06 -0.26 -0.55 8.60 7.88 2pnjB1 GLU 251 HA 0.01 0.10 0.38 -0.75 4.29 4.02 2pnjB1 GLU 251 HB2 0.01 0.04 0.08 -0.04 2.09 2.18 2pnjB1 GLU 251 HB3 0.01 -0.02 0.07 -0.04 1.99 2.01 2pnjB1 GLU 251 HG2 0.03 0.07 -0.16 -0.04 2.34 2.24 2pnjB1 GLU 251 HG3 0.02 0.03 -0.04 -0.04 2.34 2.30 2pnjB1 LYS 252 H 0.04 0.42 -0.47 -0.55 8.42 7.85 2pnjB1 LYS 252 HA -0.01 0.12 0.64 -0.75 4.32 4.32 2pnjB1 LYS 252 HB2 0.10 0.16 -0.01 -0.04 1.87 2.08 2pnjB1 LYS 252 HB3 0.03 -0.02 0.05 -0.04 1.79 1.81 2pnjB1 LYS 252 HG2 0.04 -0.13 -0.14 -0.04 1.46 1.20 2pnjB1 LYS 252 HG3 0.07 0.02 -0.04 -0.04 1.46 1.48 2pnjB1 LYS 252 HD2 0.03 0.00 -0.03 -0.04 1.69 1.64 2pnjB1 LYS 252 HD3 0.01 0.05 -0.08 -0.04 1.68 1.62 2pnjB1 LYS 252 HE2 0.02 -0.05 -0.08 -0.04 2.99 2.84 2pnjB1 LYS 252 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 2pnjB1 ARG 253 H -0.01 0.37 -0.30 -0.55 8.46 7.96 2pnjB1 ARG 253 HA -0.14 0.07 0.15 -0.75 4.34 3.66 2pnjB1 ARG 253 HB2 0.01 0.06 0.03 -0.04 1.90 1.96 2pnjB1 ARG 253 HB3 -0.02 -0.02 0.06 -0.04 1.80 1.78 2pnjB1 ARG 253 HG2 -0.06 -0.01 -0.13 -0.04 1.67 1.43 2pnjB1 ARG 253 HG3 -0.02 0.10 -0.09 -0.04 1.67 1.62 2pnjB1 ARG 253 HD2 0.00 -0.01 -0.08 -0.04 3.22 3.09 2pnjB1 ARG 253 HD3 -0.01 -0.02 -0.09 -0.04 3.22 3.06 2pnjB1 SER 254 H -0.04 0.12 -0.10 -0.55 8.46 7.89 2pnjB1 SER 254 HA -0.04 0.18 0.55 -0.75 4.49 4.42 2pnjB1 SER 254 HB2 -0.02 -0.04 0.06 -0.04 3.95 3.91 2pnjB1 SER 254 HB3 -0.02 0.03 -0.01 -0.04 3.93 3.89 2pnjB1 GLU 255 H -0.06 0.05 -0.40 -0.55 8.60 7.65 2pnjB1 GLU 255 HA -0.05 0.08 0.50 -0.75 4.29 4.06 2pnjB1 GLU 255 HB2 -0.03 -0.05 0.07 -0.04 2.09 2.03 2pnjB1 GLU 255 HB3 -0.05 0.04 0.07 -0.04 1.99 2.01 2pnjB1 GLU 255 HG2 -0.02 -0.06 0.04 -0.04 2.34 2.26 2pnjB1 GLU 255 HG3 -0.05 0.00 -0.07 -0.04 2.34 2.18 2pnjB1 VAL 256 H -0.17 0.24 -0.51 -0.55 8.24 7.25 2pnjB1 VAL 256 HA -0.26 0.06 0.25 -0.75 4.13 3.42 2pnjB1 VAL 256 HB -0.33 0.15 0.04 -0.04 2.12 1.94 2pnjB1 VAL 256 HG13 -0.40 -0.06 -0.35 -0.04 0.97 0.12 2pnjB1 VAL 256 HG23 -1.09 0.01 -0.12 -0.04 0.95 -0.29 2pnjB1 VAL 257 H -0.11 0.53 0.40 -0.55 8.24 8.51 2pnjB1 VAL 257 HA -0.04 0.29 0.93 -0.75 4.13 4.55 2pnjB1 VAL 257 HB -0.03 -0.04 -0.01 -0.04 2.12 2.01 2pnjB1 VAL 257 HG13 -0.04 0.04 -0.01 -0.04 0.97 0.92 2pnjB1 VAL 257 HG23 -0.03 -0.02 -0.11 -0.04 0.95 0.75 2pnjB1 ILE 258 H 0.01 0.71 0.26 -0.55 8.25 8.67 2pnjB1 ILE 258 HA -0.13 0.19 0.91 -0.75 4.18 4.39 2pnjB1 ILE 258 HB 0.01 -0.02 0.06 -0.04 1.89 1.90 2pnjB1 ILE 258 HG12 -0.13 -0.02 -0.19 -0.04 1.49 1.11 2pnjB1 ILE 258 HG13 -0.05 0.12 -0.21 -0.04 1.21 1.03 2pnjB1 ILE 258 HG23 -0.73 -0.04 -0.25 -0.04 0.93 -0.13 2pnjB1 ILE 258 HD13 -0.03 -0.00 -0.15 -0.04 0.88 0.65 2pnjB1 LEU 259 H -0.13 0.67 0.27 -0.55 8.37 8.63 2pnjB1 LEU 259 HA -0.02 0.22 1.06 -0.75 4.35 4.86 2pnjB1 LEU 259 HB2 -0.06 -0.03 0.08 -0.04 1.64 1.59 2pnjB1 LEU 259 HB3 -0.05 -0.06 -0.11 -0.04 1.64 1.38 2pnjB1 LEU 259 HG -0.03 0.07 -0.22 -0.04 1.64 1.42 2pnjB1 LEU 259 HD13 -0.03 -0.02 -0.18 -0.04 0.93 0.66 2pnjB1 LEU 259 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 2pnjB1 PHE 260 H 0.14 0.54 0.25 -0.55 8.34 8.72 2pnjB1 PHE 260 HA -0.15 0.14 0.80 -0.75 4.62 4.65 2pnjB1 PHE 260 HB2 -0.18 -0.01 0.23 -0.04 3.15 3.15 2pnjB1 PHE 260 HB3 -0.26 -0.04 0.05 -0.04 3.06 2.77 2pnjB1 PHE 260 HD2 -0.16 0.03 -0.08 -0.04 7.28 7.04 2pnjB1 PHE 260 HE2 -0.29 0.02 -0.12 -0.04 7.38 6.95 2pnjB1 PHE 260 HZ -0.23 0.02 -0.14 -0.04 7.32 6.93 2pnjB1 SER 261 H -0.05 0.71 0.36 -0.55 8.46 8.93 2pnjB1 SER 261 HA -0.15 0.43 0.94 -0.75 4.49 4.96 2pnjB1 SER 261 HB2 -0.03 0.09 -0.27 -0.04 3.95 3.69 2pnjB1 SER 261 HB3 -0.01 -0.05 -0.08 -0.04 3.93 3.75 2pnjB1 ALA 262 H -0.12 0.57 0.36 -0.55 8.40 8.68 2pnjB1 ALA 262 HA 0.16 -0.02 0.83 -0.75 4.34 4.55 2pnjB1 ALA 262 HB3 0.03 0.04 -0.06 -0.04 1.41 1.37 2pnjB1 HIS 263 H 0.43 0.07 0.11 -0.55 8.41 8.47 2pnjB1 HIS 263 HA 0.26 0.01 0.48 -0.75 4.63 4.63 2pnjB1 HIS 263 HB2 0.23 -0.11 0.13 -0.04 3.26 3.48 2pnjB1 HIS 263 HB3 0.24 0.02 0.08 -0.04 3.20 3.50 2pnjB1 HIS 263 HD2 0.14 -0.13 0.01 -0.04 6.97 6.95 2pnjB1 HIS 263 HE1 0.45 0.01 -0.01 -0.04 7.75 8.16 2pnjB1 SER 264 H 0.22 0.77 0.32 -0.55 8.46 9.23 2pnjB1 SER 264 HA 0.52 0.10 0.47 -0.75 4.49 4.83 2pnjB1 SER 264 HB2 0.37 -0.06 -0.07 -0.04 3.95 4.15 2pnjB1 SER 264 HB3 0.53 -0.07 -0.11 -0.04 3.93 4.24 2pnjB1 LEU 265 H 0.11 0.18 0.21 -0.55 8.37 8.32 2pnjB1 LEU 265 HA -0.14 0.24 0.66 -0.75 4.35 4.36 2pnjB1 LEU 265 HB2 -0.12 -0.05 0.05 -0.04 1.64 1.49 2pnjB1 LEU 265 HB3 -0.20 0.04 0.08 -0.04 1.64 1.52 2pnjB1 LEU 265 HG 0.02 0.06 -0.24 -0.04 1.64 1.45 2pnjB1 LEU 265 HD13 -0.04 -0.03 -0.02 -0.04 0.93 0.80 2pnjB1 LEU 265 HD23 -0.25 0.03 0.06 -0.04 0.89 0.70 2pnjB1 PRO 266 HA -1.02 0.23 0.74 -0.51 4.44 3.88 2pnjB1 PRO 266 HB2 -0.44 -0.20 0.13 -0.04 2.28 1.73 2pnjB1 PRO 266 HB3 -0.63 0.13 0.15 -0.04 2.02 1.64 2pnjB1 PRO 266 HG2 -0.61 0.11 0.12 -0.04 2.03 1.60 2pnjB1 PRO 266 HG3 -1.78 0.12 0.08 -0.04 2.03 0.40 2pnjB1 PRO 266 HD2 -0.51 0.05 0.25 -0.04 3.68 3.44 2pnjB1 PRO 266 HD3 -1.07 0.22 0.14 -0.04 3.65 2.89 2pnjB1 MET 267 H -0.17 0.73 0.26 -0.55 8.47 8.74 2pnjB1 MET 267 HA -0.12 0.01 0.47 -0.75 4.52 4.13 2pnjB1 MET 267 HB2 -0.05 0.08 0.06 -0.04 2.15 2.19 2pnjB1 MET 267 HB3 -0.05 0.03 0.00 -0.04 2.03 1.97 2pnjB1 MET 267 HG2 0.00 -0.03 -0.49 -0.04 2.63 2.08 2pnjB1 MET 267 HG3 -0.01 0.06 -0.11 -0.04 2.56 2.46 2pnjB1 MET 267 HE3 -0.06 0.00 -0.01 -0.04 2.10 2.00 2pnjB1 SER 268 H -0.16 0.15 -0.22 -0.55 8.46 7.68 2pnjB1 SER 268 HA -0.07 0.11 0.34 -0.75 4.49 4.11 2pnjB1 SER 268 HB2 -0.07 0.07 0.02 -0.04 3.95 3.92 2pnjB1 SER 268 HB3 -0.07 0.03 0.08 -0.04 3.93 3.93 2pnjB1 VAL 269 H -0.20 0.18 -0.30 -0.55 8.24 7.38 2pnjB1 VAL 269 HA -0.10 0.11 0.61 -0.75 4.13 4.00 2pnjB1 VAL 269 HB -0.22 0.11 0.17 -0.04 2.12 2.15 2pnjB1 VAL 269 HG13 -0.12 -0.02 -0.03 -0.04 0.97 0.76 2pnjB1 VAL 269 HG23 -0.17 0.01 0.05 -0.04 0.95 0.80 2pnjB1 VAL 270 H -0.14 0.43 -0.03 -0.55 8.24 7.95 2pnjB1 VAL 270 HA -0.06 -0.02 0.42 -0.75 4.13 3.71 2pnjB1 VAL 270 HB -0.10 0.06 0.18 -0.04 2.12 2.22 2pnjB1 VAL 270 HG13 -0.08 0.01 -0.13 -0.04 0.97 0.74 2pnjB1 VAL 270 HG23 -0.16 0.01 -0.03 -0.04 0.95 0.73 2pnjB1 ASN 271 H -0.07 0.84 -0.06 -0.55 8.53 8.70 2pnjB1 ASN 271 HA -0.03 0.04 0.35 -0.75 4.76 4.37 2pnjB1 ASN 271 HB2 -0.05 0.04 0.03 -0.04 2.88 2.87 2pnjB1 ASN 271 HB3 -0.03 -0.01 0.05 -0.04 2.79 2.76 2pnjB1 ASN 271 HD21 -0.03 -0.05 -0.05 -0.04 7.03 6.86 2pnjB1 ASN 271 HD22 -0.04 -0.02 -0.11 -0.04 7.74 7.53 2pnjB1 ARG 272 H -0.04 0.26 -0.49 -0.55 8.46 7.64 2pnjB1 ARG 272 HA -0.02 0.22 0.91 -0.75 4.34 4.69 2pnjB1 ARG 272 HB2 -0.02 -0.10 -0.11 -0.04 1.90 1.63 2pnjB1 ARG 272 HB3 -0.03 0.06 0.06 -0.04 1.80 1.86 2pnjB1 ARG 272 HG2 -0.05 0.22 0.17 -0.04 1.67 1.97 2pnjB1 ARG 272 HG3 -0.04 0.17 0.13 -0.04 1.67 1.90 2pnjB1 ARG 272 HD2 -0.02 -0.13 -0.08 -0.04 3.22 2.95 2pnjB1 ARG 272 HD3 -0.02 0.04 -0.10 -0.04 3.22 3.10 2pnjB1 GLY 273 H -0.02 0.33 -0.05 -0.55 8.43 8.15 2pnjB1 GLY 273 HA2 0.00 0.08 0.20 -0.51 4.01 3.78 2pnjB1 GLY 273 HA3 0.00 0.11 0.96 -0.51 4.01 4.57 2pnjB1 ASP 274 H -0.00 0.23 0.18 -0.55 8.40 8.26 2pnjB1 ASP 274 HA 0.07 0.03 0.43 -0.75 4.63 4.40 2pnjB1 ASP 274 HB2 -0.02 0.12 0.13 -0.04 2.71 2.90 2pnjB1 ASP 274 HB3 0.01 0.01 0.11 -0.04 2.70 2.80 2pnjB1 PRO 275 HA 0.08 0.13 0.49 -0.51 4.44 4.63 2pnjB1 PRO 275 HB2 0.26 0.10 0.05 -0.04 2.28 2.64 2pnjB1 PRO 275 HB3 0.08 0.01 0.13 -0.04 2.02 2.20 2pnjB1 PRO 275 HG2 0.08 -0.00 0.02 -0.04 2.03 2.09 2pnjB1 PRO 275 HG3 0.05 0.18 0.10 -0.04 2.03 2.32 2pnjB1 PRO 275 HD2 0.26 -0.10 0.18 -0.04 3.68 3.98 2pnjB1 PRO 275 HD3 0.12 0.18 0.22 -0.04 3.65 4.13 2pnjB1 TYR 276 H 0.22 -0.03 -0.39 -0.55 8.29 7.53 2pnjB1 TYR 276 HA 0.10 0.01 0.11 -0.75 4.56 4.02 2pnjB1 TYR 276 HB2 0.02 0.01 0.02 -0.04 3.06 3.07 2pnjB1 TYR 276 HB3 0.01 -0.00 0.08 -0.04 2.98 3.02 2pnjB1 TYR 276 HD2 0.03 0.02 -0.26 -0.04 7.15 6.89 2pnjB1 TYR 276 HE2 0.23 0.11 -0.06 -0.04 6.85 7.09 2pnjB1 PRO 277 HA 0.12 0.05 0.41 -0.51 4.44 4.52 2pnjB1 PRO 277 HB2 -0.01 0.08 -0.01 -0.04 2.28 2.30 2pnjB1 PRO 277 HB3 -0.17 0.06 0.04 -0.04 2.02 1.91 2pnjB1 PRO 277 HG2 -0.09 0.10 0.05 -0.04 2.03 2.05 2pnjB1 PRO 277 HG3 -0.19 -0.01 0.03 -0.04 2.03 1.83 2pnjB1 PRO 277 HD2 0.06 0.38 -0.04 -0.04 3.68 4.04 2pnjB1 PRO 277 HD3 0.18 -0.04 0.08 -0.04 3.65 3.83 2pnjB1 GLN 278 H 0.05 0.25 -0.27 -0.55 8.47 7.95 2pnjB1 GLN 278 HA 0.05 0.09 0.41 -0.75 4.36 4.16 2pnjB1 GLN 278 HB2 0.04 0.02 0.05 -0.04 2.15 2.22 2pnjB1 GLN 278 HB3 0.04 0.09 0.08 -0.04 2.02 2.19 2pnjB1 GLN 278 HG2 0.03 -0.02 0.05 -0.04 2.40 2.43 2pnjB1 GLN 278 HG3 0.03 0.03 -0.01 -0.04 2.39 2.40 2pnjB1 GLN 278 HE21 0.03 -0.02 -0.08 -0.04 6.97 6.85 2pnjB1 GLN 278 HE22 0.02 0.01 -0.03 -0.04 7.69 7.66 2pnjB1 GLU 279 H 0.04 0.43 -0.09 -0.55 8.60 8.44 2pnjB1 GLU 279 HA 0.02 0.07 0.56 -0.75 4.29 4.19 2pnjB1 GLU 279 HB2 0.07 0.05 0.11 -0.04 2.09 2.28 2pnjB1 GLU 279 HB3 0.05 -0.07 0.07 -0.04 1.99 1.99 2pnjB1 GLU 279 HG2 0.06 -0.00 0.04 -0.04 2.34 2.40 2pnjB1 GLU 279 HG3 0.08 0.28 0.10 -0.04 2.34 2.76 2pnjB1 VAL 280 H -0.07 0.65 -0.04 -0.55 8.24 8.22 2pnjB1 VAL 280 HA -0.12 0.02 0.42 -0.75 4.13 3.69 2pnjB1 VAL 280 HB 0.01 0.10 0.07 -0.04 2.12 2.26 2pnjB1 VAL 280 HG13 -0.27 -0.01 -0.15 -0.04 0.97 0.50 2pnjB1 VAL 280 HG23 -0.58 0.05 -0.03 -0.04 0.95 0.35 2pnjB1 SER 281 H 0.03 0.54 -0.22 -0.55 8.46 8.26 2pnjB1 SER 281 HA -0.09 -0.00 0.44 -0.75 4.49 4.08 2pnjB1 SER 281 HB2 0.04 0.17 0.14 -0.04 3.95 4.26 2pnjB1 SER 281 HB3 0.03 -0.04 0.03 -0.04 3.93 3.91 2pnjB1 ALA 282 H -0.03 0.30 -0.38 -0.55 8.40 7.75 2pnjB1 ALA 282 HA -0.03 0.02 0.48 -0.75 4.34 4.05 2pnjB1 ALA 282 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 2pnjB1 THR 283 H -0.08 0.46 -0.01 -0.55 8.28 8.11 2pnjB1 THR 283 HA -0.05 0.07 0.59 -0.75 4.39 4.24 2pnjB1 THR 283 HB -0.18 0.05 0.15 -0.04 4.32 4.30 2pnjB1 THR 283 HG23 -0.06 0.00 0.01 -0.04 1.22 1.12 2pnjB1 VAL 284 H -0.29 0.49 -0.21 -0.55 8.24 7.68 2pnjB1 VAL 284 HA -0.82 -0.01 0.37 -0.75 4.13 2.91 2pnjB1 VAL 284 HB -0.38 0.17 0.13 -0.04 2.12 1.99 2pnjB1 VAL 284 HG13 -0.99 -0.02 -0.16 -0.04 0.97 -0.23 2pnjB1 VAL 284 HG23 -0.73 0.02 0.00 -0.04 0.95 0.20 2pnjB1 GLN 285 H -0.19 0.41 -0.18 -0.55 8.47 7.96 2pnjB1 GLN 285 HA -0.19 0.03 0.32 -0.75 4.36 3.77 2pnjB1 GLN 285 HB2 -0.04 0.09 0.14 -0.04 2.15 2.29 2pnjB1 GLN 285 HB3 -0.05 0.05 0.13 -0.04 2.02 2.11 2pnjB1 GLN 285 HG2 0.03 -0.01 -0.01 -0.04 2.40 2.37 2pnjB1 GLN 285 HG3 0.03 -0.04 -0.05 -0.04 2.39 2.30 2pnjB1 GLN 285 HE21 0.25 0.02 -0.02 -0.04 6.97 7.18 2pnjB1 GLN 285 HE22 0.24 -0.01 -0.02 -0.04 7.69 7.86 2pnjB1 LYS 286 H -0.11 0.50 -0.13 -0.55 8.42 8.12 2pnjB1 LYS 286 HA -0.06 0.00 0.47 -0.75 4.32 3.98 2pnjB1 LYS 286 HB2 -0.04 0.20 0.23 -0.04 1.87 2.21 2pnjB1 LYS 286 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 2pnjB1 LYS 286 HG2 -0.01 -0.05 0.04 -0.04 1.46 1.40 2pnjB1 LYS 286 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 2pnjB1 LYS 286 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 2pnjB1 LYS 286 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 2pnjB1 LYS 286 HE2 0.04 -0.05 0.04 -0.04 2.99 2.98 2pnjB1 LYS 286 HE3 0.05 -0.02 0.02 -0.04 2.99 2.99 2pnjB1 VAL 287 H -0.15 0.59 -0.05 -0.55 8.24 8.08 2pnjB1 VAL 287 HA -0.02 0.00 0.49 -0.75 4.13 3.85 2pnjB1 VAL 287 HB -0.24 0.12 0.10 -0.04 2.12 2.06 2pnjB1 VAL 287 HG13 0.13 -0.02 -0.19 -0.04 0.97 0.85 2pnjB1 VAL 287 HG23 -0.01 0.05 0.04 -0.04 0.95 0.98 2pnjB1 MET 288 H -0.32 0.60 -0.16 -0.55 8.47 8.04 2pnjB1 MET 288 HA -0.24 0.01 0.46 -0.75 4.52 4.00 2pnjB1 MET 288 HB2 -0.42 0.10 0.14 -0.04 2.15 1.93 2pnjB1 MET 288 HB3 -0.38 -0.04 0.04 -0.04 2.03 1.61 2pnjB1 MET 288 HG2 -0.73 0.11 0.01 -0.04 2.63 1.97 2pnjB1 MET 288 HG3 -1.67 -0.03 -0.05 -0.04 2.56 0.77 2pnjB1 MET 288 HE3 0.04 0.01 0.02 -0.04 2.10 2.14 2pnjB1 GLU 289 H -0.26 0.65 -0.05 -0.55 8.60 8.40 2pnjB1 GLU 289 HA -0.57 0.04 0.59 -0.75 4.29 3.60 2pnjB1 GLU 289 HB2 -0.09 0.08 0.18 -0.04 2.09 2.22 2pnjB1 GLU 289 HB3 -0.05 -0.04 -0.00 -0.04 1.99 1.86 2pnjB1 GLU 289 HG2 0.13 -0.03 0.03 -0.04 2.34 2.42 2pnjB1 GLU 289 HG3 -0.03 0.12 0.05 -0.04 2.34 2.45 2pnjB1 ARG 290 H -0.11 0.54 -0.09 -0.55 8.46 8.25 2pnjB1 ARG 290 HA -0.04 0.02 0.42 -0.75 4.34 4.00 2pnjB1 ARG 290 HB2 -0.02 -0.00 0.12 -0.04 1.90 1.96 2pnjB1 ARG 290 HB3 -0.03 0.11 0.15 -0.04 1.80 1.99 2pnjB1 ARG 290 HG2 0.00 0.00 -0.12 -0.04 1.67 1.51 2pnjB1 ARG 290 HG3 0.00 -0.01 0.07 -0.04 1.67 1.69 2pnjB1 ARG 290 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.12 2pnjB1 ARG 290 HD3 0.03 -0.04 -0.13 -0.04 3.22 3.04 2pnjB1 LEU 291 H -0.14 0.34 -0.38 -0.55 8.37 7.65 2pnjB1 LEU 291 HA -0.03 0.07 0.50 -0.75 4.35 4.14 2pnjB1 LEU 291 HB2 -0.11 0.04 0.11 -0.04 1.64 1.65 2pnjB1 LEU 291 HB3 -0.04 -0.11 0.09 -0.04 1.64 1.55 2pnjB1 LEU 291 HG -0.01 0.15 0.03 -0.04 1.64 1.77 2pnjB1 LEU 291 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 2pnjB1 LEU 291 HD23 0.01 0.01 0.01 -0.04 0.89 0.87 2pnjB1 GLU 292 H -0.18 0.36 -0.64 -0.55 8.60 7.59 2pnjB1 GLU 292 HA -0.07 0.04 0.32 -0.75 4.29 3.84 2pnjB1 GLU 292 HB2 0.02 0.08 -0.11 -0.04 2.09 2.03 2pnjB1 GLU 292 HB3 0.07 -0.06 0.15 -0.04 1.99 2.11 2pnjB1 GLU 292 HG2 0.02 -0.03 0.03 -0.04 2.34 2.33 2pnjB1 GLU 292 HG3 -0.01 0.14 -0.15 -0.04 2.34 2.27 2pnjB1 TYR 293 H -0.42 0.46 -0.12 -0.55 8.29 7.67 2pnjB1 TYR 293 HA 0.08 -0.01 0.27 -0.75 4.56 4.14 2pnjB1 TYR 293 HB2 0.04 0.13 -0.07 -0.04 3.06 3.12 2pnjB1 TYR 293 HB3 0.08 -0.03 0.10 -0.04 2.98 3.09 2pnjB1 TYR 293 HD2 0.11 0.03 -0.17 -0.04 7.15 7.09 2pnjB1 TYR 293 HE2 0.06 -0.03 -0.05 -0.04 6.85 6.79 2pnjB1 CYS 294 H 0.03 0.14 -0.28 -0.55 8.50 7.84 2pnjB1 CYS 294 HA 0.05 0.07 0.37 -0.75 4.58 4.32 2pnjB1 CYS 294 HB2 0.01 -0.05 0.03 -0.04 2.97 2.92 2pnjB1 CYS 294 HB3 0.02 0.09 0.08 -0.04 2.97 3.12 2pnjB1 ASN 295 H 0.07 0.02 -0.13 -0.55 8.53 7.94 2pnjB1 ASN 295 HA 0.02 0.28 0.80 -0.75 4.76 5.11 2pnjB1 ASN 295 HB2 0.01 -0.21 -0.05 -0.04 2.88 2.58 2pnjB1 ASN 295 HB3 -0.02 0.26 0.08 -0.04 2.79 3.07 2pnjB1 ASN 295 HD21 -0.11 0.24 0.14 -0.04 7.03 7.26 2pnjB1 ASN 295 HD22 -0.08 0.62 0.12 -0.04 7.74 8.35 2pnjB1 PRO 296 HA 0.12 0.08 0.62 -0.51 4.44 4.74 2pnjB1 PRO 296 HB2 -0.03 -0.02 0.03 -0.04 2.28 2.22 2pnjB1 PRO 296 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 2pnjB1 PRO 296 HG2 -0.01 -0.06 0.05 -0.04 2.03 1.97 2pnjB1 PRO 296 HG3 -0.01 0.04 0.05 -0.04 2.03 2.06 2pnjB1 PRO 296 HD2 -0.01 0.42 0.29 -0.04 3.68 4.35 2pnjB1 PRO 296 HD3 0.01 0.17 0.19 -0.04 3.65 3.98 2pnjB1 TYR 297 H -0.25 0.20 0.23 -0.55 8.29 7.92 2pnjB1 TYR 297 HA 0.03 0.24 1.05 -0.75 4.56 5.12 2pnjB1 TYR 297 HB2 0.31 0.01 0.04 -0.04 3.06 3.38 2pnjB1 TYR 297 HB3 0.17 0.05 -0.30 -0.04 2.98 2.86 2pnjB1 TYR 297 HD2 0.13 0.04 -0.20 -0.04 7.15 7.08 2pnjB1 TYR 297 HE2 0.10 -0.01 -0.06 -0.04 6.85 6.84 2pnjB1 ARG 298 H 0.18 0.56 0.36 -0.55 8.46 9.00 2pnjB1 ARG 298 HA 0.05 0.07 0.36 -0.75 4.34 4.06 2pnjB1 ARG 298 HB2 -0.02 0.03 -0.10 -0.04 1.90 1.77 2pnjB1 ARG 298 HB3 0.01 -0.05 -0.03 -0.04 1.80 1.70 2pnjB1 ARG 298 HG2 0.02 0.01 0.05 -0.04 1.67 1.71 2pnjB1 ARG 298 HG3 -0.03 -0.02 0.21 -0.04 1.67 1.79 2pnjB1 ARG 298 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.12 2pnjB1 ARG 298 HD3 -0.02 -0.03 0.04 -0.04 3.22 3.17 2pnjB1 LEU 299 H 0.08 0.17 0.11 -0.55 8.37 8.19 2pnjB1 LEU 299 HA -0.05 0.16 0.99 -0.75 4.35 4.70 2pnjB1 LEU 299 HB2 -0.14 -0.01 0.06 -0.04 1.64 1.51 2pnjB1 LEU 299 HB3 -0.05 -0.01 0.15 -0.04 1.64 1.70 2pnjB1 LEU 299 HG -0.74 0.02 -0.30 -0.04 1.64 0.58 2pnjB1 LEU 299 HD13 -0.76 0.03 -0.15 -0.04 0.93 0.01 2pnjB1 LEU 299 HD23 -0.14 -0.01 -0.14 -0.04 0.89 0.56 2pnjB1 VAL 300 H -0.31 0.89 0.29 -0.55 8.24 8.56 2pnjB1 VAL 300 HA -0.25 0.22 0.73 -0.75 4.13 4.07 2pnjB1 VAL 300 HB -0.01 -0.10 -0.20 -0.04 2.12 1.77 2pnjB1 VAL 300 HG13 -0.00 -0.01 -0.33 -0.04 0.97 0.59 2pnjB1 VAL 300 HG23 -0.07 0.00 -0.20 -0.04 0.95 0.65 2pnjB1 TRP 301 H 0.18 0.49 0.30 -0.55 7.97 8.39 2pnjB1 TRP 301 HA 0.10 0.23 1.05 -0.75 4.62 5.25 2pnjB1 TRP 301 HB2 0.11 0.12 0.03 -0.04 3.23 3.46 2pnjB1 TRP 301 HB3 0.17 -0.02 -0.08 -0.04 3.23 3.26 2pnjB1 TRP 301 HD1 0.07 0.10 -0.41 -0.04 7.22 6.93 2pnjB1 TRP 301 HE1 0.05 0.12 -0.19 -0.04 10.20 10.13 2pnjB1 TRP 301 HE3 0.21 0.13 -0.33 -0.04 7.59 7.56 2pnjB1 TRP 301 HZ2 -0.00 0.04 -0.10 -0.04 7.44 7.34 2pnjB1 TRP 301 HZ3 -0.28 -0.05 -0.16 -0.04 7.13 6.61 2pnjB1 TRP 301 HH2 -0.14 -0.00 -0.01 -0.04 7.19 7.00 2pnjB1 GLN 302 H 0.24 0.59 0.28 -0.55 8.47 9.04 2pnjB1 GLN 302 HA 0.10 0.07 0.94 -0.75 4.36 4.72 2pnjB1 GLN 302 HB2 0.12 -0.03 0.09 -0.04 2.15 2.29 2pnjB1 GLN 302 HB3 0.15 0.02 -0.11 -0.04 2.02 2.05 2pnjB1 GLN 302 HG2 0.12 0.07 -0.42 -0.04 2.40 2.13 2pnjB1 GLN 302 HG3 0.00 -0.01 -0.31 -0.04 2.39 2.03 2pnjB1 GLN 302 HE21 -0.08 0.21 -0.04 -0.04 6.97 7.01 2pnjB1 GLN 302 HE22 -0.07 -0.04 -0.05 -0.04 7.69 7.49 2pnjB1 SER 303 H -0.01 0.16 0.18 -0.55 8.46 8.24 2pnjB1 SER 303 HA -0.16 0.08 0.30 -0.75 4.49 3.96 2pnjB1 SER 303 HB2 -1.01 0.14 0.04 -0.04 3.95 3.07 2pnjB1 SER 303 HB3 -0.37 0.04 0.13 -0.04 3.93 3.70 2pnjB1 LYS 304 H -0.28 -0.04 -0.22 -0.55 8.42 7.33 2pnjB1 LYS 304 HA -2.04 0.07 0.48 -0.75 4.32 2.08 2pnjB1 LYS 304 HB2 -0.52 0.01 -0.04 -0.04 1.87 1.28 2pnjB1 LYS 304 HB3 -0.37 -0.10 0.05 -0.04 1.79 1.33 2pnjB1 LYS 304 HG2 -0.77 0.09 -0.41 -0.04 1.46 0.33 2pnjB1 LYS 304 HG3 -1.52 0.03 -0.09 -0.04 1.46 -0.16 2pnjB1 LYS 304 HD2 -0.18 -0.09 -0.07 -0.04 1.69 1.32 2pnjB1 LYS 304 HD3 -0.22 -0.03 -0.11 -0.04 1.68 1.28 2pnjB1 LYS 304 HE2 -0.03 -0.11 -0.04 -0.04 2.99 2.77 2pnjB1 LYS 304 HE3 -0.04 -0.06 -0.05 -0.04 2.99 2.81 2pnjB1 VAL 305 H -1.56 0.22 0.18 -0.55 8.24 6.54 2pnjB1 VAL 305 HA -0.25 0.15 0.54 -0.75 4.13 3.82 2pnjB1 VAL 305 HB -0.00 -0.04 0.04 -0.04 2.12 2.07 2pnjB1 VAL 305 HG13 -0.08 0.01 -0.10 -0.04 0.97 0.77 2pnjB1 VAL 305 HG23 0.10 0.02 -0.05 -0.04 0.95 0.97 2pnjB1 GLY 306 H -0.03 0.07 0.10 -0.55 8.43 8.02 2pnjB1 GLY 306 HA2 0.04 0.03 0.34 -0.51 4.01 3.92 2pnjB1 GLY 306 HA3 0.13 0.08 0.57 -0.51 4.01 4.28 2pnjB1 PRO 307 HA 0.04 0.17 0.63 -0.51 4.44 4.77 2pnjB1 PRO 307 HB2 0.04 0.04 -0.00 -0.04 2.28 2.32 2pnjB1 PRO 307 HB3 0.03 0.02 0.05 -0.04 2.02 2.08 2pnjB1 PRO 307 HG2 0.05 0.05 0.03 -0.04 2.03 2.12 2pnjB1 PRO 307 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 2pnjB1 PRO 307 HD2 0.10 0.05 0.22 -0.04 3.68 4.00 2pnjB1 PRO 307 HD3 0.06 0.07 0.24 -0.04 3.65 3.98 2pnjB1 MET 308 H 0.17 0.03 -0.02 -0.55 8.47 8.11 2pnjB1 MET 308 HA 0.10 0.11 0.55 -0.75 4.52 4.53 2pnjB1 MET 308 HB2 0.23 -0.01 0.03 -0.04 2.15 2.36 2pnjB1 MET 308 HB3 0.07 0.02 0.13 -0.04 2.03 2.21 2pnjB1 MET 308 HG2 0.11 -0.05 0.10 -0.04 2.63 2.74 2pnjB1 MET 308 HG3 0.05 0.00 0.07 -0.04 2.56 2.64 2pnjB1 MET 308 HE3 0.01 0.00 0.05 -0.04 2.10 2.12 2pnjB1 PRO 309 HA 0.20 0.15 0.69 -0.51 4.44 4.98 2pnjB1 PRO 309 HB2 0.05 -0.07 0.04 -0.04 2.28 2.27 2pnjB1 PRO 309 HB3 0.07 0.08 0.12 -0.04 2.02 2.25 2pnjB1 PRO 309 HG2 0.03 0.02 0.10 -0.04 2.03 2.14 2pnjB1 PRO 309 HG3 0.05 0.11 0.09 -0.04 2.03 2.24 2pnjB1 PRO 309 HD2 0.03 -0.01 0.24 -0.04 3.68 3.90 2pnjB1 PRO 309 HD3 0.06 0.14 0.25 -0.04 3.65 4.05 2pnjB1 TRP 310 H 0.33 0.26 0.19 -0.55 7.97 8.20 2pnjB1 TRP 310 HA -0.03 -0.08 1.01 -0.75 4.62 4.75 2pnjB1 TRP 310 HB2 0.00 -0.01 -0.08 -0.04 3.23 3.11 2pnjB1 TRP 310 HB3 -0.01 0.06 -0.06 -0.04 3.23 3.18 2pnjB1 TRP 310 HD1 0.00 0.16 -0.69 -0.04 7.22 6.66 2pnjB1 TRP 310 HE1 0.02 0.07 -0.05 -0.04 10.20 10.19 2pnjB1 TRP 310 HE3 0.06 -0.06 -0.44 -0.04 7.59 7.11 2pnjB1 TRP 310 HZ2 0.04 0.08 0.03 -0.04 7.44 7.55 2pnjB1 TRP 310 HZ3 0.21 0.12 -0.23 -0.04 7.13 7.20 2pnjB1 TRP 310 HH2 0.12 0.03 0.00 -0.04 7.19 7.30 2pnjB1 LEU 311 H 0.04 0.67 0.26 -0.55 8.37 8.79 2pnjB1 LEU 311 HA -0.09 0.06 0.58 -0.75 4.35 4.14 2pnjB1 LEU 311 HB2 -0.29 -0.03 0.11 -0.04 1.64 1.38 2pnjB1 LEU 311 HB3 -0.46 -0.18 0.19 -0.04 1.64 1.15 2pnjB1 LEU 311 HG -1.33 0.09 -0.25 -0.04 1.64 0.10 2pnjB1 LEU 311 HD13 -0.19 0.00 0.06 -0.04 0.93 0.76 2pnjB1 LEU 311 HD23 -1.11 -0.02 -0.03 -0.04 0.89 -0.31 2pnjB1 GLY 312 H 0.02 0.16 0.26 -0.55 8.43 8.32 2pnjB1 GLY 312 HA2 0.33 0.29 0.32 -0.51 4.01 4.44 2pnjB1 GLY 312 HA3 0.16 -0.11 0.28 -0.51 4.01 3.83 2pnjB1 PRO 313 HA 0.12 0.05 0.29 -0.51 4.44 4.39 2pnjB1 PRO 313 HB2 0.08 0.05 -0.03 -0.04 2.28 2.33 2pnjB1 PRO 313 HB3 0.08 0.06 0.06 -0.04 2.02 2.18 2pnjB1 PRO 313 HG2 0.11 0.03 0.06 -0.04 2.03 2.19 2pnjB1 PRO 313 HG3 0.11 0.08 0.09 -0.04 2.03 2.26 2pnjB1 PRO 313 HD2 0.45 0.14 0.22 -0.04 3.68 4.45 2pnjB1 PRO 313 HD3 0.25 0.18 0.54 -0.04 3.65 4.58 2pnjB1 GLN 314 H 0.06 0.13 0.17 -0.55 8.47 8.29 2pnjB1 GLN 314 HA 0.13 0.44 0.88 -0.75 4.36 5.06 2pnjB1 GLN 314 HB2 -0.02 -0.08 0.15 -0.04 2.15 2.16 2pnjB1 GLN 314 HB3 -0.03 -0.11 0.14 -0.04 2.02 1.99 2pnjB1 GLN 314 HG2 0.02 0.07 0.03 -0.04 2.40 2.48 2pnjB1 GLN 314 HG3 0.05 -0.02 0.04 -0.04 2.39 2.42 2pnjB1 GLN 314 HE21 -0.04 0.07 -0.02 -0.04 6.97 6.94 2pnjB1 GLN 314 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 2pnjB1 THR 315 H 0.05 0.56 0.18 -0.55 8.28 8.52 2pnjB1 THR 315 HA -0.03 0.13 0.23 -0.75 4.39 3.96 2pnjB1 THR 315 HB 0.09 -0.09 -0.04 -0.04 4.32 4.24 2pnjB1 THR 315 HG23 0.05 0.03 -0.20 -0.04 1.22 1.05 2pnjB1 ASP 316 H -0.29 0.05 -0.10 -0.55 8.40 7.52 2pnjB1 ASP 316 HA -0.70 0.15 0.43 -0.75 4.63 3.75 2pnjB1 ASP 316 HB2 -0.47 0.11 0.01 -0.04 2.71 2.32 2pnjB1 ASP 316 HB3 -1.27 -0.01 0.06 -0.04 2.70 1.45 2pnjB1 GLU 317 H -0.13 0.02 -0.15 -0.55 8.60 7.78 2pnjB1 GLU 317 HA -0.08 0.09 0.40 -0.75 4.29 3.94 2pnjB1 GLU 317 HB2 -0.04 -0.03 0.10 -0.04 2.09 2.08 2pnjB1 GLU 317 HB3 -0.03 0.06 -0.03 -0.04 1.99 1.95 2pnjB1 GLU 317 HG2 -0.04 0.07 0.04 -0.04 2.34 2.37 2pnjB1 GLU 317 HG3 -0.06 -0.07 0.04 -0.04 2.34 2.22 2pnjB1 SER 318 H -0.07 0.35 -0.39 -0.55 8.46 7.80 2pnjB1 SER 318 HA -0.03 0.05 0.44 -0.75 4.49 4.19 2pnjB1 SER 318 HB2 -0.04 0.03 0.02 -0.04 3.95 3.92 2pnjB1 SER 318 HB3 -0.02 0.03 -0.11 -0.04 3.93 3.79 2pnjB1 ILE 319 H -0.09 0.50 -0.03 -0.55 8.25 8.07 2pnjB1 ILE 319 HA -0.04 0.06 0.40 -0.75 4.18 3.85 2pnjB1 ILE 319 HB -0.13 0.08 0.12 -0.04 1.89 1.92 2pnjB1 ILE 319 HG12 -0.03 -0.01 -0.03 -0.04 1.49 1.37 2pnjB1 ILE 319 HG13 -0.09 0.22 0.10 -0.04 1.21 1.40 2pnjB1 ILE 319 HG23 -0.03 0.01 -0.18 -0.04 0.93 0.69 2pnjB1 ILE 319 HD13 -0.06 -0.04 -0.12 -0.04 0.88 0.62 2pnjB1 LYS 320 H -0.09 0.40 -0.24 -0.55 8.42 7.93 2pnjB1 LYS 320 HA -0.04 0.08 0.36 -0.75 4.32 3.96 2pnjB1 LYS 320 HB2 -0.07 -0.01 0.02 -0.04 1.87 1.77 2pnjB1 LYS 320 HB3 -0.06 -0.02 0.10 -0.04 1.79 1.76 2pnjB1 LYS 320 HG2 -0.03 0.02 -0.23 -0.04 1.46 1.18 2pnjB1 LYS 320 HG3 -0.03 0.05 -0.03 -0.04 1.46 1.41 2pnjB1 LYS 320 HD2 -0.05 -0.06 -0.05 -0.04 1.69 1.50 2pnjB1 LYS 320 HD3 -0.03 -0.03 -0.05 -0.04 1.68 1.52 2pnjB1 LYS 320 HE2 -0.02 0.05 -0.05 -0.04 2.99 2.93 2pnjB1 LYS 320 HE3 -0.03 0.02 -0.05 -0.04 2.99 2.89 2pnjB1 GLY 321 H -0.04 0.74 0.01 -0.55 8.43 8.59 2pnjB1 GLY 321 HA2 -0.02 -0.03 0.42 -0.51 4.01 3.87 2pnjB1 GLY 321 HA3 -0.02 0.01 0.33 -0.51 4.01 3.82 2pnjB1 LEU 322 H -0.03 0.73 -0.20 -0.55 8.37 8.33 2pnjB1 LEU 322 HA -0.02 -0.03 0.37 -0.75 4.35 3.92 2pnjB1 LEU 322 HB2 -0.02 0.15 0.16 -0.04 1.64 1.88 2pnjB1 LEU 322 HB3 -0.02 0.14 -0.01 -0.04 1.64 1.71 2pnjB1 LEU 322 HG -0.02 -0.06 -0.03 -0.04 1.64 1.49 2pnjB1 LEU 322 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.67 2pnjB1 LEU 322 HD23 -0.02 -0.01 -0.05 -0.04 0.89 0.77 2pnjB1 CYS 323 H -0.02 0.52 -0.13 -0.55 8.50 8.32 2pnjB1 CYS 323 HA -0.01 0.02 0.20 -0.75 4.58 4.04 2pnjB1 CYS 323 HB2 -0.02 0.07 0.16 -0.04 2.97 3.14 2pnjB1 CYS 323 HB3 -0.01 0.11 -0.12 -0.04 2.97 2.90 2pnjB1 GLU 324 H -0.02 0.53 -0.14 -0.55 8.60 8.42 2pnjB1 GLU 324 HA -0.01 0.05 0.49 -0.75 4.29 4.06 2pnjB1 GLU 324 HB2 -0.01 0.09 0.08 -0.04 2.09 2.21 2pnjB1 GLU 324 HB3 -0.01 -0.09 0.09 -0.04 1.99 1.93 2pnjB1 GLU 324 HG2 -0.01 0.00 0.03 -0.04 2.34 2.32 2pnjB1 GLU 324 HG3 -0.02 0.38 0.11 -0.04 2.34 2.77 2pnjB1 ARG 325 H -0.01 0.32 -0.46 -0.55 8.46 7.75 2pnjB1 ARG 325 HA -0.01 0.10 0.79 -0.75 4.34 4.47 2pnjB1 ARG 325 HB2 -0.01 0.09 0.13 -0.04 1.90 2.06 2pnjB1 ARG 325 HB3 -0.01 -0.07 0.18 -0.04 1.80 1.85 2pnjB1 ARG 325 HG2 -0.01 -0.06 0.02 -0.04 1.67 1.58 2pnjB1 ARG 325 HG3 -0.01 -0.01 -0.15 -0.04 1.67 1.46 2pnjB1 ARG 325 HD2 -0.01 0.13 -0.11 -0.04 3.22 3.18 2pnjB1 ARG 325 HD3 -0.01 -0.06 -0.03 -0.04 3.22 3.08 2pnjB1 GLY 326 H -0.01 0.43 -0.34 -0.55 8.43 7.97 2pnjB1 GLY 326 HA2 -0.01 0.01 0.29 -0.51 4.01 3.80 2pnjB1 GLY 326 HA3 -0.01 0.05 0.48 -0.51 4.01 4.02 2pnjB1 ARG 327 H -0.01 0.62 -0.18 -0.55 8.46 8.34 2pnjB1 ARG 327 HA -0.02 0.12 0.85 -0.75 4.34 4.54 2pnjB1 ARG 327 HB2 -0.02 -0.06 0.08 -0.04 1.90 1.86 2pnjB1 ARG 327 HB3 -0.02 0.02 0.04 -0.04 1.80 1.80 2pnjB1 ARG 327 HG2 -0.02 0.07 -0.13 -0.04 1.67 1.55 2pnjB1 ARG 327 HG3 -0.02 -0.06 -0.04 -0.04 1.67 1.51 2pnjB1 ARG 327 HD2 -0.02 0.08 -0.47 -0.04 3.22 2.77 2pnjB1 ARG 327 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.05 2pnjB1 LYS 328 H -0.00 0.26 -0.03 -0.55 8.42 8.09 2pnjB1 LYS 328 HA 0.01 0.18 0.55 -0.75 4.32 4.29 2pnjB1 LYS 328 HB2 0.01 0.06 0.05 -0.04 1.87 1.94 2pnjB1 LYS 328 HB3 0.01 -0.32 0.22 -0.04 1.79 1.67 2pnjB1 LYS 328 HG2 0.00 0.07 -0.10 -0.04 1.46 1.39 2pnjB1 LYS 328 HG3 -0.00 0.01 -0.20 -0.04 1.46 1.22 2pnjB1 LYS 328 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.59 2pnjB1 LYS 328 HD3 0.00 0.09 0.04 -0.04 1.68 1.77 2pnjB1 LYS 328 HE2 -0.00 -0.06 0.02 -0.04 2.99 2.91 2pnjB1 LYS 328 HE3 -0.00 -0.07 0.02 -0.04 2.99 2.90 2pnjB1 ASN 329 H -0.00 0.18 -0.13 -0.55 8.53 8.03 2pnjB1 ASN 329 HA 0.13 0.30 1.05 -0.75 4.76 5.48 2pnjB1 ASN 329 HB2 -0.05 0.07 0.02 -0.04 2.88 2.87 2pnjB1 ASN 329 HB3 -0.05 0.04 -0.02 -0.04 2.79 2.71 2pnjB1 ASN 329 HD21 0.03 0.01 -0.08 -0.04 7.03 6.95 2pnjB1 ASN 329 HD22 0.01 0.00 -0.06 -0.04 7.74 7.65 2pnjB1 ILE 330 H 0.20 0.75 0.35 -0.55 8.25 9.00 2pnjB1 ILE 330 HA -0.01 0.26 0.96 -0.75 4.18 4.63 2pnjB1 ILE 330 HB 0.05 -0.02 0.06 -0.04 1.89 1.93 2pnjB1 ILE 330 HG12 -0.01 -0.00 -0.15 -0.04 1.49 1.28 2pnjB1 ILE 330 HG13 0.00 -0.04 -0.69 -0.04 1.21 0.45 2pnjB1 ILE 330 HG23 0.00 -0.03 -0.24 -0.04 0.93 0.62 2pnjB1 ILE 330 HD13 -0.00 0.00 -0.07 -0.04 0.88 0.76 2pnjB1 LEU 331 H -0.03 0.76 0.34 -0.55 8.37 8.90 2pnjB1 LEU 331 HA 0.18 0.18 0.99 -0.75 4.35 4.95 2pnjB1 LEU 331 HB2 0.13 0.04 -0.14 -0.04 1.64 1.63 2pnjB1 LEU 331 HB3 -0.06 0.01 -0.00 -0.04 1.64 1.54 2pnjB1 LEU 331 HG -0.06 -0.06 -0.44 -0.04 1.64 1.03 2pnjB1 LEU 331 HD13 0.14 0.02 -0.24 -0.04 0.93 0.80 2pnjB1 LEU 331 HD23 0.01 -0.00 -0.15 -0.04 0.89 0.71 2pnjB1 LEU 332 H 0.02 0.79 0.39 -0.55 8.37 9.03 2pnjB1 LEU 332 HA -0.09 0.23 0.84 -0.75 4.35 4.58 2pnjB1 LEU 332 HB2 -0.01 0.01 0.17 -0.04 1.64 1.76 2pnjB1 LEU 332 HB3 -0.02 -0.09 -0.02 -0.04 1.64 1.46 2pnjB1 LEU 332 HG 0.01 0.08 -0.13 -0.04 1.64 1.55 2pnjB1 LEU 332 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.77 2pnjB1 LEU 332 HD23 0.00 -0.01 -0.11 -0.04 0.89 0.73 2pnjB1 VAL 333 H -0.17 0.68 0.28 -0.55 8.24 8.48 2pnjB1 VAL 333 HA -0.09 0.23 0.99 -0.75 4.13 4.52 2pnjB1 VAL 333 HB -0.61 -0.08 0.04 -0.04 2.12 1.43 2pnjB1 VAL 333 HG13 -0.12 -0.00 -0.25 -0.04 0.97 0.55 2pnjB1 VAL 333 HG23 -0.38 0.03 -0.34 -0.04 0.95 0.23 2pnjB1 PRO 334 HA 0.02 0.21 0.67 -0.51 4.44 4.82 2pnjB1 PRO 334 HB2 0.11 -0.06 0.07 -0.04 2.28 2.37 2pnjB1 PRO 334 HB3 0.07 -0.06 0.05 -0.04 2.02 2.04 2pnjB1 PRO 334 HG2 0.09 0.05 0.02 -0.04 2.03 2.14 2pnjB1 PRO 334 HG3 0.05 -0.00 -0.01 -0.04 2.03 2.02 2pnjB1 PRO 334 HD2 0.02 0.19 0.12 -0.04 3.68 3.97 2pnjB1 PRO 334 HD3 -0.00 0.14 -0.04 -0.04 3.65 3.71 2pnjB1 ILE 335 H -0.04 0.46 0.36 -0.55 8.25 8.48 2pnjB1 ILE 335 HA -0.61 0.22 0.51 -0.75 4.18 3.54 2pnjB1 ILE 335 HB 0.00 0.07 -0.00 -0.04 1.89 1.92 2pnjB1 ILE 335 HG12 -0.38 -0.00 -0.06 -0.04 1.49 1.01 2pnjB1 ILE 335 HG13 -0.39 -0.03 0.06 -0.04 1.21 0.81 2pnjB1 ILE 335 HG23 -0.16 0.00 -0.21 -0.04 0.93 0.52 2pnjB1 ILE 335 HD13 -0.94 0.02 -0.06 -0.04 0.88 -0.14 2pnjB1 ALA 336 H 0.07 0.06 -0.01 -0.55 8.40 7.98 2pnjB1 ALA 336 HA 0.07 0.29 1.01 -0.75 4.34 4.96 2pnjB1 ALA 336 HB3 0.24 -0.03 0.10 -0.04 1.41 1.69 2pnjB1 ALA 337 H 0.15 0.31 -0.13 -0.55 8.40 8.18 2pnjB1 ALA 337 HA 0.00 0.19 0.81 -0.75 4.34 4.60 2pnjB1 ALA 337 HB3 0.05 -0.01 0.00 -0.04 1.41 1.41 2pnjB1 THR 338 H -0.17 0.12 0.19 -0.55 8.28 7.87 2pnjB1 THR 338 HA -0.34 0.24 0.89 -0.75 4.39 4.43 2pnjB1 THR 338 HB -0.84 0.01 0.12 -0.04 4.32 3.56 2pnjB1 THR 338 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.07 2pnjB1 SER 339 H -0.25 0.14 0.09 -0.55 8.46 7.89 2pnjB1 SER 339 HA -0.38 0.05 0.67 -0.75 4.49 4.08 2pnjB1 SER 339 HB2 -0.07 -0.02 -0.08 -0.04 3.95 3.74 2pnjB1 SER 339 HB3 -0.04 0.02 0.09 -0.04 3.93 3.97 2pnjB1 ASP 340 H -0.28 0.17 0.11 -0.55 8.40 7.84 2pnjB1 ASP 340 HA 0.16 0.02 0.65 -0.75 4.63 4.70 2pnjB1 ASP 340 HB2 0.19 0.02 0.13 -0.04 2.71 3.01 2pnjB1 ASP 340 HB3 0.19 0.06 0.01 -0.04 2.70 2.92 2pnjB1 HIS 341 H 0.37 0.15 0.27 -0.55 8.41 8.67 2pnjB1 HIS 341 HA 0.08 0.16 0.48 -0.75 4.63 4.60 2pnjB1 HIS 341 HB2 0.07 -0.10 0.17 -0.04 3.26 3.35 2pnjB1 HIS 341 HB3 0.06 0.15 -0.05 -0.04 3.20 3.32 2pnjB1 HIS 341 HD2 0.11 0.07 -0.01 -0.04 6.97 7.10 2pnjB1 HIS 341 HE1 0.05 0.07 -0.03 -0.04 7.75 7.80 2pnjB1 ILE 342 H 0.09 0.24 0.12 -0.55 8.25 8.14 2pnjB1 ILE 342 HA -0.16 0.12 0.35 -0.75 4.18 3.74 2pnjB1 ILE 342 HB -0.30 0.05 0.09 -0.04 1.89 1.70 2pnjB1 ILE 342 HG12 -0.39 0.09 -0.03 -0.04 1.49 1.12 2pnjB1 ILE 342 HG13 -0.18 -0.08 -0.02 -0.04 1.21 0.88 2pnjB1 ILE 342 HG23 0.00 0.02 -0.01 -0.04 0.93 0.90 2pnjB1 ILE 342 HD13 -0.98 0.01 -0.14 -0.04 0.88 -0.26 2pnjB1 GLU 343 H -0.49 0.10 -0.22 -0.55 8.60 7.45 2pnjB1 GLU 343 HA -0.16 0.08 0.31 -0.75 4.29 3.76 2pnjB1 GLU 343 HB2 -0.82 -0.02 0.00 -0.04 2.09 1.21 2pnjB1 GLU 343 HB3 -0.15 0.06 -0.10 -0.04 1.99 1.76 2pnjB1 GLU 343 HG2 -0.01 0.04 -0.00 -0.04 2.34 2.32 2pnjB1 GLU 343 HG3 -0.12 -0.03 0.02 -0.04 2.34 2.17 2pnjB1 THR 344 H -0.18 0.13 -0.20 -0.55 8.28 7.48 2pnjB1 THR 344 HA -0.07 0.15 0.76 -0.75 4.39 4.48 2pnjB1 THR 344 HB 0.02 0.15 0.02 -0.04 4.32 4.46 2pnjB1 THR 344 HG23 0.10 0.01 -0.05 -0.04 1.22 1.23 2pnjB1 LEU 345 H -0.01 0.37 0.13 -0.55 8.37 8.31 2pnjB1 LEU 345 HA -0.01 0.14 0.29 -0.75 4.35 4.01 2pnjB1 LEU 345 HB2 0.02 -0.04 0.04 -0.04 1.64 1.63 2pnjB1 LEU 345 HB3 0.03 0.14 0.03 -0.04 1.64 1.80 2pnjB1 LEU 345 HG 0.08 -0.20 0.09 -0.04 1.64 1.57 2pnjB1 LEU 345 HD13 0.12 0.01 -0.03 -0.04 0.93 0.99 2pnjB1 LEU 345 HD23 0.05 0.03 0.00 -0.04 0.89 0.93 2pnjB1 TYR 346 H -0.01 0.22 -0.04 -0.55 8.29 7.90 2pnjB1 TYR 346 HA -0.12 0.25 0.93 -0.75 4.56 4.87 2pnjB1 TYR 346 HB2 -0.19 0.09 0.01 -0.04 3.06 2.93 2pnjB1 TYR 346 HB3 -0.22 0.02 0.15 -0.04 2.98 2.89 2pnjB1 TYR 346 HD2 -0.13 0.03 -0.06 -0.04 7.15 6.95 2pnjB1 TYR 346 HE2 -0.07 0.03 -0.03 -0.04 6.85 6.74 2pnjB1 GLU 347 H -0.11 0.43 0.07 -0.55 8.60 8.45 2pnjB1 GLU 347 HA -0.50 0.03 0.26 -0.75 4.29 3.33 2pnjB1 GLU 347 HB2 -0.15 -0.05 0.12 -0.04 2.09 1.98 2pnjB1 GLU 347 HB3 -0.30 0.25 0.19 -0.04 1.99 2.09 2pnjB1 GLU 347 HG2 -0.96 0.00 -0.05 -0.04 2.34 1.30 2pnjB1 GLU 347 HG3 -0.25 0.03 0.04 -0.04 2.34 2.12 2pnjB1 LEU 348 H -0.26 0.36 -0.02 -0.55 8.37 7.90 2pnjB1 LEU 348 HA -0.32 0.05 0.58 -0.75 4.35 3.91 2pnjB1 LEU 348 HB2 -0.09 0.10 0.17 -0.04 1.64 1.77 2pnjB1 LEU 348 HB3 -0.04 0.05 -0.04 -0.04 1.64 1.57 2pnjB1 LEU 348 HG -0.11 0.11 0.06 -0.04 1.64 1.65 2pnjB1 LEU 348 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2pnjB1 LEU 348 HD23 0.09 -0.01 -0.12 -0.04 0.89 0.80 2pnjB1 ASP 349 H -0.16 0.38 -0.24 -0.55 8.40 7.84 2pnjB1 ASP 349 HA -0.08 0.07 0.22 -0.75 4.63 4.09 2pnjB1 ASP 349 HB2 -0.08 0.19 0.11 -0.04 2.71 2.89 2pnjB1 ASP 349 HB3 -0.06 0.02 0.01 -0.04 2.70 2.62 2pnjB1 ILE 350 H -0.29 0.32 -0.24 -0.55 8.25 7.49 2pnjB1 ILE 350 HA -0.13 0.19 0.84 -0.75 4.18 4.33 2pnjB1 ILE 350 HB -0.50 0.02 0.23 -0.04 1.89 1.59 2pnjB1 ILE 350 HG12 -0.07 0.01 -0.01 -0.04 1.49 1.38 2pnjB1 ILE 350 HG13 -0.09 0.09 0.00 -0.04 1.21 1.17 2pnjB1 ILE 350 HG23 -0.13 -0.01 -0.08 -0.04 0.93 0.67 2pnjB1 ILE 350 HD13 0.06 -0.02 0.02 -0.04 0.88 0.90 2pnjB1 GLU 351 H -0.62 0.58 0.14 -0.55 8.60 8.15 2pnjB1 GLU 351 HA -0.22 0.03 0.38 -0.75 4.29 3.73 2pnjB1 GLU 351 HB2 -0.73 -0.03 0.10 -0.04 2.09 1.39 2pnjB1 GLU 351 HB3 -0.53 0.27 0.22 -0.04 1.99 1.91 2pnjB1 GLU 351 HG2 0.06 -0.02 -0.03 -0.04 2.34 2.32 2pnjB1 GLU 351 HG3 -0.08 0.01 0.06 -0.04 2.34 2.29 2pnjB1 TYR 352 H -0.17 0.29 -0.21 -0.55 8.29 7.66 2pnjB1 TYR 352 HA -0.08 0.05 0.70 -0.75 4.56 4.48 2pnjB1 TYR 352 HB2 -0.08 0.17 0.12 -0.04 3.06 3.23 2pnjB1 TYR 352 HB3 -0.06 -0.01 -0.07 -0.04 2.98 2.81 2pnjB1 TYR 352 HD2 -0.07 0.04 -0.25 -0.04 7.15 6.82 2pnjB1 TYR 352 HE2 -0.06 -0.04 -0.07 -0.04 6.85 6.64 2pnjB1 SER 353 H -0.01 0.42 -0.11 -0.55 8.46 8.22 2pnjB1 SER 353 HA 0.01 0.06 0.47 -0.75 4.49 4.28 2pnjB1 SER 353 HB2 -0.04 0.18 0.14 -0.04 3.95 4.19 2pnjB1 SER 353 HB3 -0.03 0.03 -0.05 -0.04 3.93 3.84 2pnjB1 GLN 354 H -0.05 0.16 -0.21 -0.55 8.47 7.82 2pnjB1 GLN 354 HA -0.03 0.17 0.76 -0.75 4.36 4.51 2pnjB1 GLN 354 HB2 -0.06 0.13 0.29 -0.04 2.15 2.46 2pnjB1 GLN 354 HB3 -0.04 -0.05 0.04 -0.04 2.02 1.93 2pnjB1 GLN 354 HG2 -0.03 -0.02 0.05 -0.04 2.40 2.35 2pnjB1 GLN 354 HG3 -0.05 0.06 0.02 -0.04 2.39 2.39 2pnjB1 GLN 354 HE21 -0.03 -0.03 0.03 -0.04 6.97 6.91 2pnjB1 GLN 354 HE22 -0.03 -0.01 0.04 -0.04 7.69 7.65 2pnjB1 VAL 355 H -0.04 0.37 -0.10 -0.55 8.24 7.92 2pnjB1 VAL 355 HA -0.02 0.09 0.23 -0.75 4.13 3.67 2pnjB1 VAL 355 HB -0.02 0.14 0.25 -0.04 2.12 2.45 2pnjB1 VAL 355 HG13 -0.00 -0.01 -0.07 -0.04 0.97 0.85 2pnjB1 VAL 355 HG23 -0.03 0.01 0.00 -0.04 0.95 0.90 2pnjB1 LEU 356 H 0.02 0.41 0.17 -0.55 8.37 8.42 2pnjB1 LEU 356 HA -0.01 -0.00 0.36 -0.75 4.35 3.94 2pnjB1 LEU 356 HB2 0.01 -0.02 0.19 -0.04 1.64 1.78 2pnjB1 LEU 356 HB3 0.02 0.11 0.25 -0.04 1.64 1.98 2pnjB1 LEU 356 HG -0.06 0.07 -0.23 -0.04 1.64 1.38 2pnjB1 LEU 356 HD13 -0.05 -0.01 -0.02 -0.04 0.93 0.80 2pnjB1 LEU 356 HD23 -0.22 0.02 0.01 -0.04 0.89 0.66 2pnjB1 ALA 357 H 0.00 0.36 -0.42 -0.55 8.40 7.79 2pnjB1 ALA 357 HA -0.01 -0.03 0.26 -0.75 4.34 3.80 2pnjB1 ALA 357 HB3 -0.00 0.09 0.01 -0.04 1.41 1.46 2pnjB1 LYS 358 H -0.01 0.38 -0.29 -0.55 8.42 7.94 2pnjB1 LYS 358 HA -0.01 0.06 0.61 -0.75 4.32 4.23 2pnjB1 GLU 359 H -0.01 0.44 -0.07 -0.55 8.60 8.41 2pnjB1 GLU 359 HA -0.01 0.00 0.37 -0.75 4.29 3.90 2pnjB1 CYS 360 H -0.01 0.18 -0.63 -0.55 8.50 7.49 2pnjB1 CYS 360 HA -0.01 0.11 0.71 -0.75 4.58 4.64 2pnjB1 CYS 360 HB2 -0.02 0.04 0.03 -0.04 2.97 2.98 2pnjB1 CYS 360 HB3 -0.02 -0.02 -0.01 -0.04 2.97 2.88 2pnjB1 GLY 361 H -0.01 0.42 -0.08 -0.55 8.43 8.22 2pnjB1 GLY 361 HA2 -0.00 0.03 0.31 -0.51 4.01 3.84 2pnjB1 GLY 361 HA3 -0.00 0.04 0.57 -0.51 4.01 4.10 2pnjB1 VAL 362 H -0.00 0.29 0.01 -0.55 8.24 7.99 2pnjB1 VAL 362 HA 0.01 0.00 0.44 -0.75 4.13 3.83 2pnjB1 VAL 362 HB -0.00 0.02 0.09 -0.04 2.12 2.18 2pnjB1 VAL 362 HG13 0.00 -0.01 -0.25 -0.04 0.97 0.67 2pnjB1 VAL 362 HG23 0.02 0.01 -0.07 -0.04 0.95 0.86 2pnjB1 GLU 363 H 0.02 0.29 0.28 -0.55 8.60 8.65 2pnjB1 GLU 363 HA 0.02 0.15 0.85 -0.75 4.29 4.55 2pnjB1 GLU 363 HB2 0.04 -0.03 0.06 -0.04 2.09 2.12 2pnjB1 GLU 363 HB3 0.03 -0.06 0.01 -0.04 1.99 1.93 2pnjB1 GLU 363 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 2pnjB1 GLU 363 HG3 0.01 0.06 0.05 -0.04 2.34 2.42 2pnjB1 ASN 364 H 0.09 0.41 0.25 -0.55 8.53 8.73 2pnjB1 ASN 364 HA 0.01 0.18 0.69 -0.75 4.76 4.88 2pnjB1 ASN 364 HB2 0.36 -0.08 0.12 -0.04 2.88 3.24 2pnjB1 ASN 364 HB3 -0.04 0.02 -0.04 -0.04 2.79 2.68 2pnjB1 ASN 364 HD21 0.07 -0.02 -0.07 -0.04 7.03 6.97 2pnjB1 ASN 364 HD22 0.15 -0.06 -0.12 -0.04 7.74 7.66 2pnjB1 ILE 365 H -0.01 0.27 0.08 -0.55 8.25 8.04 2pnjB1 ILE 365 HA 0.12 0.35 0.97 -0.75 4.18 4.86 2pnjB1 ILE 365 HB 0.03 0.00 0.00 -0.04 1.89 1.88 2pnjB1 ILE 365 HG12 0.01 -0.08 -0.18 -0.04 1.49 1.21 2pnjB1 ILE 365 HG13 0.05 0.14 0.05 -0.04 1.21 1.40 2pnjB1 ILE 365 HG23 -0.01 -0.00 0.03 -0.04 0.93 0.91 2pnjB1 ILE 365 HD13 0.02 -0.02 -0.10 -0.04 0.88 0.74 2pnjB1 ARG 366 H 0.10 0.62 0.34 -0.55 8.46 8.97 2pnjB1 ARG 366 HA -0.08 0.15 0.69 -0.75 4.34 4.35 2pnjB1 ARG 366 HB2 -0.14 0.00 -0.10 -0.04 1.90 1.62 2pnjB1 ARG 366 HB3 -0.14 -0.04 0.04 -0.04 1.80 1.62 2pnjB1 ARG 366 HG2 -0.30 0.08 -0.09 -0.04 1.67 1.31 2pnjB1 ARG 366 HG3 -0.67 -0.08 -0.55 -0.04 1.67 0.34 2pnjB1 ARG 366 HD2 -0.87 0.05 -0.27 -0.04 3.22 2.10 2pnjB1 ARG 366 HD3 -0.92 0.05 -0.19 -0.04 3.22 2.12 2pnjB1 ARG 367 H -0.04 0.27 0.12 -0.55 8.46 8.26 2pnjB1 ARG 367 HA -0.00 0.19 1.07 -0.75 4.34 4.84 2pnjB1 ARG 367 HB2 -0.02 -0.04 -0.16 -0.04 1.90 1.64 2pnjB1 ARG 367 HB3 -0.02 -0.03 0.01 -0.04 1.80 1.71 2pnjB1 ARG 367 HG2 -0.00 0.38 -0.30 -0.04 1.67 1.71 2pnjB1 ARG 367 HG3 -0.01 -0.01 -0.08 -0.04 1.67 1.53 2pnjB1 ARG 367 HD2 -0.00 -0.11 -0.06 -0.04 3.22 3.01 2pnjB1 ARG 367 HD3 -0.02 -0.07 -0.08 -0.04 3.22 3.00 2pnjB1 ALA 368 H -0.00 0.60 0.23 -0.55 8.40 8.69 2pnjB1 ALA 368 HA 0.03 0.04 0.41 -0.75 4.34 4.07 2pnjB1 ALA 368 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.40 2pnjB1 GLU 369 H -0.01 0.13 0.15 -0.55 8.60 8.33 2pnjB1 GLU 369 HA -0.02 -0.01 0.47 -0.75 4.29 3.97 2pnjB1 GLU 369 HB2 -0.12 0.04 0.14 -0.04 2.09 2.10 2pnjB1 GLU 369 HB3 -0.32 0.00 0.07 -0.04 1.99 1.70 2pnjB1 GLU 369 HG2 -0.11 0.15 -0.04 -0.04 2.34 2.29 2pnjB1 GLU 369 HG3 -0.09 -0.05 0.06 -0.04 2.34 2.22 2pnjB1 SER 370 H -0.05 0.01 0.10 -0.55 8.46 7.97 2pnjB1 SER 370 HA -0.02 0.17 0.38 -0.75 4.49 4.26 2pnjB1 SER 370 HB2 -0.25 -0.07 -0.04 -0.04 3.95 3.55 2pnjB1 SER 370 HB3 -0.21 -0.12 -0.29 -0.04 3.93 3.27 2pnjB1 LEU 371 H -0.33 0.12 0.01 -0.55 8.37 7.62 2pnjB1 LEU 371 HA -0.43 0.08 0.27 -0.75 4.35 3.52 2pnjB1 LEU 371 HB2 -0.93 0.16 0.23 -0.04 1.64 1.06 2pnjB1 LEU 371 HB3 -0.77 -0.06 0.07 -0.04 1.64 0.84 2pnjB1 LEU 371 HG -0.70 0.02 0.12 -0.04 1.64 1.04 2pnjB1 LEU 371 HD13 -0.92 -0.01 0.02 -0.04 0.93 -0.02 2pnjB1 LEU 371 HD23 -0.76 0.01 -0.17 -0.04 0.89 -0.07 2pnjB1 ASN 372 H -0.55 0.31 0.02 -0.55 8.53 7.76 2pnjB1 ASN 372 HA -0.94 -0.06 0.37 -0.75 4.76 3.38 2pnjB1 ASN 372 HB2 -0.69 0.27 -0.33 -0.04 2.88 2.08 2pnjB1 ASN 372 HB3 -2.25 -0.04 0.15 -0.04 2.79 0.61 2pnjB1 ASN 372 HD21 -0.36 -0.09 0.02 -0.04 7.03 6.56 2pnjB1 ASN 372 HD22 -0.52 0.12 -0.02 -0.04 7.74 7.28 2pnjB1 GLY 373 H -0.45 0.11 0.17 -0.55 8.43 7.72 2pnjB1 GLY 373 HA2 0.18 0.11 0.44 -0.51 4.01 4.23 2pnjB1 GLY 373 HA3 0.25 -0.01 0.33 -0.51 4.01 4.06 2pnjB1 ASN 374 H -0.05 0.58 -0.11 -0.55 8.53 8.40 2pnjB1 ASN 374 HA 0.06 0.10 0.54 -0.75 4.76 4.71 2pnjB1 ASN 374 HB2 0.02 0.24 0.18 -0.04 2.88 3.28 2pnjB1 ASN 374 HB3 -0.00 -0.15 0.11 -0.04 2.79 2.71 2pnjB1 ASN 374 HD21 0.10 0.02 0.01 -0.04 7.03 7.12 2pnjB1 ASN 374 HD22 0.14 0.11 0.03 -0.04 7.74 7.97 2pnjB1 PRO 375 HA 0.04 0.08 0.40 -0.51 4.44 4.45 2pnjB1 PRO 375 HB2 0.02 0.03 0.01 -0.04 2.28 2.30 2pnjB1 PRO 375 HB3 0.03 0.08 0.14 -0.04 2.02 2.24 2pnjB1 PRO 375 HG2 0.03 -0.02 0.11 -0.04 2.03 2.12 2pnjB1 PRO 375 HG3 0.03 0.09 0.11 -0.04 2.03 2.23 2pnjB1 PRO 375 HD2 0.05 0.04 0.29 -0.04 3.68 4.02 2pnjB1 PRO 375 HD3 0.05 0.31 0.32 -0.04 3.65 4.29 2pnjB1 LEU 376 H 0.04 0.16 -0.20 -0.55 8.37 7.83 2pnjB1 LEU 376 HA 0.01 0.09 0.54 -0.75 4.35 4.23 2pnjB1 LEU 376 HB2 0.02 0.04 0.06 -0.04 1.64 1.73 2pnjB1 LEU 376 HB3 0.02 0.02 -0.01 -0.04 1.64 1.64 2pnjB1 LEU 376 HG 0.01 0.01 -0.09 -0.04 1.64 1.53 2pnjB1 LEU 376 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2pnjB1 LEU 376 HD23 0.02 0.01 -0.08 -0.04 0.89 0.80 2pnjB1 PHE 377 H 0.12 0.42 -0.32 -0.55 8.34 8.00 2pnjB1 PHE 377 HA -0.07 0.04 0.52 -0.75 4.62 4.35 2pnjB1 PHE 377 HB2 -0.15 -0.03 0.04 -0.04 3.15 2.96 2pnjB1 PHE 377 HB3 -0.09 0.26 0.05 -0.04 3.06 3.23 2pnjB1 PHE 377 HD2 -0.06 0.06 -0.06 -0.04 7.28 7.18 2pnjB1 PHE 377 HE2 0.17 -0.01 -0.06 -0.04 7.38 7.44 2pnjB1 PHE 377 HZ 0.17 -0.01 -0.05 -0.04 7.32 7.39 2pnjB1 SER 378 H 0.01 0.35 -0.15 -0.55 8.46 8.13 2pnjB1 SER 378 HA -0.26 0.07 0.53 -0.75 4.49 4.07 2pnjB1 SER 378 HB2 -0.03 0.15 0.12 -0.04 3.95 4.15 2pnjB1 SER 378 HB3 -0.07 0.00 -0.22 -0.04 3.93 3.60 2pnjB1 LYS 379 H -0.07 0.39 -0.26 -0.55 8.42 7.92 2pnjB1 LYS 379 HA -0.08 0.06 0.48 -0.75 4.32 4.03 2pnjB1 LYS 379 HB2 -0.03 0.06 0.09 -0.04 1.87 1.95 2pnjB1 LYS 379 HB3 -0.03 0.08 0.15 -0.04 1.79 1.94 2pnjB1 LYS 379 HG2 0.00 -0.00 -0.03 -0.04 1.46 1.39 2pnjB1 LYS 379 HG3 -0.01 -0.06 -0.16 -0.04 1.46 1.19 2pnjB1 ALA 380 H -0.15 0.44 -0.26 -0.55 8.40 7.89 2pnjB1 ALA 380 HA -0.15 -0.03 0.45 -0.75 4.34 3.85 2pnjB1 ALA 380 HB3 -0.16 0.03 -0.03 -0.04 1.41 1.21 2pnjB1 LEU 381 H -0.45 0.48 -0.26 -0.55 8.37 7.60 2pnjB1 LEU 381 HA -0.36 0.01 0.42 -0.75 4.35 3.67 2pnjB1 LEU 381 HB2 -0.31 0.20 0.20 -0.04 1.64 1.69 2pnjB1 LEU 381 HB3 -0.17 -0.03 -0.03 -0.04 1.64 1.38 2pnjB1 LEU 381 HG -1.11 0.26 0.04 -0.04 1.64 0.79 2pnjB1 LEU 381 HD13 -0.32 -0.00 -0.08 -0.04 0.93 0.48 2pnjB1 LEU 381 HD23 -0.74 -0.03 -0.07 -0.04 0.89 0.01 2pnjB1 ALA 382 H -0.19 0.62 -0.02 -0.55 8.40 8.26 2pnjB1 ALA 382 HA -0.14 0.04 0.47 -0.75 4.34 3.96 2pnjB1 ALA 382 HB3 -0.12 0.03 0.12 -0.04 1.41 1.41 2pnjB1 ASP 383 H -0.13 0.51 -0.27 -0.55 8.40 7.96 2pnjB1 ASP 383 HA 0.04 0.03 0.34 -0.75 4.63 4.29 2pnjB1 ASP 383 HB2 0.02 0.12 0.11 -0.04 2.71 2.92 2pnjB1 ASP 383 HB3 -0.06 0.02 0.13 -0.04 2.70 2.75 2pnjB1 LEU 384 H -0.32 0.54 -0.17 -0.55 8.37 7.87 2pnjB1 LEU 384 HA -0.18 -0.03 0.50 -0.75 4.35 3.89 2pnjB1 LEU 384 HB2 -0.52 0.19 0.21 -0.04 1.64 1.48 2pnjB1 LEU 384 HB3 -0.69 -0.02 -0.07 -0.04 1.64 0.82 2pnjB1 LEU 384 HG -0.89 -0.05 0.07 -0.04 1.64 0.73 2pnjB1 LEU 384 HD13 -0.94 -0.01 -0.06 -0.04 0.93 -0.12 2pnjB1 LEU 384 HD23 -0.08 -0.02 0.05 -0.04 0.89 0.79 2pnjB1 VAL 385 H -0.28 0.54 -0.16 -0.55 8.24 7.79 2pnjB1 VAL 385 HA -0.29 0.02 0.44 -0.75 4.13 3.55 2pnjB1 VAL 385 HB -0.14 0.08 0.12 -0.04 2.12 2.13 2pnjB1 VAL 385 HG13 -0.04 -0.00 -0.14 -0.04 0.97 0.75 2pnjB1 VAL 385 HG23 -0.31 0.04 -0.04 -0.04 0.95 0.60 2pnjB1 HIS 386 H 0.01 0.70 -0.06 -0.55 8.41 8.51 2pnjB1 HIS 386 HA -0.04 0.04 0.30 -0.75 4.63 4.18 2pnjB1 HIS 386 HB2 -0.08 0.06 0.07 -0.04 3.26 3.27 2pnjB1 HIS 386 HB3 -0.05 0.00 0.12 -0.04 3.20 3.24 2pnjB1 HIS 386 HD2 -0.01 -0.04 0.02 -0.04 6.97 6.89 2pnjB1 HIS 386 HE1 -0.01 0.00 0.00 -0.04 7.75 7.71 2pnjB1 SER 387 H -0.01 0.60 -0.09 -0.55 8.46 8.41 2pnjB1 SER 387 HA -0.13 0.01 0.45 -0.75 4.49 4.07 2pnjB1 SER 387 HB2 -0.00 0.05 0.11 -0.04 3.95 4.07 2pnjB1 SER 387 HB3 -0.01 -0.07 0.02 -0.04 3.93 3.83 2pnjB1 HIS 388 H 0.03 0.45 -0.28 -0.55 8.41 8.07 2pnjB1 HIS 388 HA -0.05 -0.05 0.46 -0.75 4.63 4.24 2pnjB1 HIS 388 HB2 -0.14 -0.04 0.10 -0.04 3.26 3.13 2pnjB1 HIS 388 HB3 -0.14 0.14 0.15 -0.04 3.20 3.30 2pnjB1 HIS 388 HD2 -0.06 0.03 -0.23 -0.04 6.97 6.65 2pnjB1 HIS 388 HE1 0.03 0.01 -0.33 -0.04 7.75 7.42 2pnjB1 ILE 389 H 0.05 0.60 -0.11 -0.55 8.25 8.24 2pnjB1 ILE 389 HA -0.10 0.07 0.50 -0.75 4.18 3.89 2pnjB1 ILE 389 HB 0.10 0.08 0.12 -0.04 1.89 2.14 2pnjB1 ILE 389 HG12 0.06 0.00 -0.05 -0.04 1.49 1.46 2pnjB1 ILE 389 HG13 0.11 -0.01 -0.04 -0.04 1.21 1.23 2pnjB1 ILE 389 HG23 0.05 -0.01 -0.17 -0.04 0.93 0.75 2pnjB1 ILE 389 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.80 2pnjB1 GLN 390 H -0.05 0.51 -0.05 -0.55 8.47 8.34 2pnjB1 GLN 390 HA -0.03 0.05 0.48 -0.75 4.36 4.10 2pnjB1 GLN 390 HB2 -0.10 0.02 0.05 -0.04 2.15 2.07 2pnjB1 GLN 390 HB3 -0.08 -0.06 0.07 -0.04 2.02 1.91 2pnjB1 GLN 390 HG2 -0.05 -0.05 0.05 -0.04 2.40 2.31 2pnjB1 GLN 390 HG3 -0.26 0.28 0.07 -0.04 2.39 2.44 2pnjB1 GLN 390 HE21 -0.26 -0.04 -0.03 -0.04 6.97 6.60 2pnjB1 GLN 390 HE22 -0.28 -0.02 -0.04 -0.04 7.69 7.30 2pnjB1 SER 391 H -0.08 0.44 -0.24 -0.55 8.46 8.03 2pnjB1 SER 391 HA -0.05 0.04 0.50 -0.75 4.49 4.23 2pnjB1 SER 391 HB2 -0.03 -0.10 0.13 -0.04 3.95 3.91 2pnjB1 SER 391 HB3 -0.04 0.11 0.15 -0.04 3.93 4.10 2pnjB1 ASN 392 H -0.11 0.34 -0.56 -0.55 8.53 7.66 2pnjB1 ASN 392 HA -0.13 0.11 0.24 -0.75 4.76 4.23 2pnjB1 ASN 392 HB2 -0.04 0.00 -0.14 -0.04 2.88 2.65 2pnjB1 ASN 392 HB3 -0.04 -0.02 0.14 -0.04 2.79 2.83 2pnjB1 ASN 392 HD21 -0.02 -0.05 0.03 -0.04 7.03 6.94 2pnjB1 ASN 392 HD22 -0.02 0.00 0.04 -0.04 7.74 7.72 2pnjB1 GLU 393 H -0.15 0.02 -0.48 -0.55 8.60 7.44 2pnjB1 GLU 393 HA -0.02 0.05 0.49 -0.75 4.29 4.06 2pnjB1 GLU 393 HB2 0.03 -0.00 0.10 -0.04 2.09 2.18 2pnjB1 GLU 393 HB3 -0.02 0.01 0.05 -0.04 1.99 1.99 2pnjB1 GLU 393 HG2 -0.20 0.10 -0.02 -0.04 2.34 2.19 2pnjB1 GLU 393 HG3 0.18 -0.04 -0.31 -0.04 2.34 2.13 2pnjB1 LEU 394 H 0.05 0.09 0.24 -0.55 8.37 8.20 2pnjB1 LEU 394 HA 0.15 0.19 0.87 -0.75 4.35 4.80 2pnjB1 LEU 394 HB2 0.09 -0.09 0.11 -0.04 1.64 1.71 2pnjB1 LEU 394 HB3 0.17 0.16 0.12 -0.04 1.64 2.05 2pnjB1 LEU 394 HG 0.04 0.03 -0.05 -0.04 1.64 1.61 2pnjB1 LEU 394 HD13 0.04 0.00 0.04 -0.04 0.93 0.97 2pnjB1 LEU 394 HD23 0.07 -0.00 0.01 -0.04 0.89 0.94 2pnjB1 CYS 395 H 0.09 0.31 0.18 -0.55 8.50 8.53 2pnjB1 CYS 395 HA 0.05 0.17 0.52 -0.75 4.58 4.56 2pnjB1 CYS 395 HB2 -0.01 -0.18 0.16 -0.04 2.97 2.90 2pnjB1 CYS 395 HB3 0.05 0.21 -0.09 -0.04 2.97 3.11 2pnjB1 SER 396 H 0.02 0.00 0.16 -0.55 8.46 8.10 2pnjB1 SER 396 HA 0.05 0.19 0.63 -0.75 4.49 4.60 2pnjB1 SER 396 HB2 0.03 -0.02 0.18 -0.04 3.95 4.10 2pnjB1 SER 396 HB3 0.06 0.08 0.15 -0.04 3.93 4.19 2pnjB1 LYS 397 H 0.02 0.19 0.17 -0.55 8.42 8.25 2pnjB1 LYS 397 HA 0.01 0.18 0.61 -0.75 4.32 4.37 2pnjB1 LYS 397 HB2 0.01 0.06 0.15 -0.04 1.87 2.06 2pnjB1 LYS 397 HB3 0.01 -0.05 0.07 -0.04 1.79 1.77 2pnjB1 LYS 397 HG2 0.01 0.02 -0.01 -0.04 1.46 1.43 2pnjB1 LYS 397 HG3 0.00 0.00 -0.15 -0.04 1.46 1.28 2pnjB1 LYS 397 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 2pnjB1 LYS 397 HD3 0.01 -0.00 0.10 -0.04 1.68 1.74 2pnjB1 LYS 397 HE2 0.01 0.00 0.04 -0.04 2.99 3.01 2pnjB1 LYS 397 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2pnjB1 GLN 398 H -0.01 0.03 -0.14 -0.55 8.47 7.81 2pnjB1 GLN 398 HA -0.04 0.14 0.34 -0.75 4.36 4.05 2pnjB1 GLN 398 HB2 -0.06 -0.10 0.06 -0.04 2.15 2.00 2pnjB1 GLN 398 HB3 -0.13 0.05 -0.06 -0.04 2.02 1.85 2pnjB1 GLN 398 HG2 -0.00 -0.03 0.03 -0.04 2.40 2.36 2pnjB1 GLN 398 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 2pnjB1 GLN 398 HE21 -0.00 0.05 0.00 -0.04 6.97 6.98 2pnjB1 GLN 398 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 2pnjB1 LEU 399 H -0.07 0.05 -0.35 -0.55 8.37 7.45 2pnjB1 LEU 399 HA -0.19 0.04 0.31 -0.75 4.35 3.76 2pnjB1 LEU 399 HB2 -0.08 -0.18 0.09 -0.04 1.64 1.42 2pnjB1 LEU 399 HB3 -0.02 0.16 -0.00 -0.04 1.64 1.75 2pnjB1 LEU 399 HG 0.01 0.05 -0.03 -0.04 1.64 1.62 2pnjB1 LEU 399 HD13 -0.06 -0.02 -0.01 -0.04 0.93 0.80 2pnjB1 LEU 399 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 2pnjB1 THR 400 H -0.02 0.25 -0.42 -0.55 8.28 7.54 2pnjB1 THR 400 HA 0.02 0.02 0.29 -0.75 4.39 3.96 2pnjB1 THR 400 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 2pnjB1 THR 400 HG23 0.02 0.01 0.02 -0.04 1.22 1.23 2pnjB1 LEU 401 H -0.03 0.39 -0.67 -0.55 8.37 7.50 2pnjB1 LEU 401 HA -0.01 0.07 0.81 -0.75 4.35 4.47 2pnjB1 LEU 401 HB2 -0.01 -0.03 -0.03 -0.04 1.64 1.53 2pnjB1 LEU 401 HB3 -0.03 0.04 0.11 -0.04 1.64 1.73 2pnjB1 LEU 401 HG -0.01 0.06 -0.24 -0.04 1.64 1.41 2pnjB1 LEU 401 HD13 -0.00 -0.04 0.04 -0.04 0.93 0.89 2pnjB1 LEU 401 HD23 -0.00 -0.03 -0.02 -0.04 0.89 0.79 2pnjB1 SER 402 H -0.00 0.12 0.05 -0.55 8.46 8.08 2pnjB1 SER 402 HA 0.00 0.08 0.64 -0.75 4.49 4.46 2pnjB1 SER 402 HB2 0.00 0.05 0.03 -0.04 3.95 3.99 2pnjB1 SER 402 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93 2pnjB1 CYS 403 H 0.02 -0.02 0.12 -0.55 8.50 8.08 2pnjB1 CYS 403 HA 0.01 0.20 0.48 -0.75 4.58 4.52 2pnjB1 CYS 403 HB2 0.01 -0.14 0.10 -0.04 2.97 2.89 2pnjB1 CYS 403 HB3 0.01 0.30 -0.10 -0.04 2.97 3.13 2pnjB1 PRO 404 HA 0.00 0.07 0.45 -0.51 4.44 4.45 2pnjB1 PRO 404 HB2 -0.00 0.05 0.02 -0.04 2.28 2.31 2pnjB1 PRO 404 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.09 2pnjB1 PRO 404 HG2 0.00 0.00 0.08 -0.04 2.03 2.08 2pnjB1 PRO 404 HG3 0.00 0.04 0.12 -0.04 2.03 2.16 2pnjB1 PRO 404 HD2 0.00 0.11 0.31 -0.04 3.68 4.06 2pnjB1 PRO 404 HD3 0.00 0.16 0.28 -0.04 3.65 4.06 2pnjB1 LEU 405 H -0.00 0.35 -0.35 -0.55 8.37 7.82 2pnjB1 LEU 405 HA -0.00 0.22 0.84 -0.75 4.35 4.65 2pnjB1 LEU 405 HB2 -0.01 0.03 0.19 -0.04 1.64 1.80 2pnjB1 LEU 405 HB3 -0.01 -0.06 0.18 -0.04 1.64 1.71 2pnjB1 LEU 405 HG -0.01 -0.02 -0.50 -0.04 1.64 1.07 2pnjB1 LEU 405 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.88 2pnjB1 LEU 405 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 2pnjB1 CYS 406 H 0.00 0.59 -0.19 -0.55 8.50 8.36 2pnjB1 CYS 406 HA -0.00 -0.08 0.51 -0.75 4.58 4.25 2pnjB1 CYS 406 HB2 0.01 -0.11 0.18 -0.04 2.97 3.01 2pnjB1 CYS 406 HB3 0.00 0.16 0.11 -0.04 2.97 3.21 2pnjB1 VAL 407 H -0.01 0.09 0.16 -0.55 8.24 7.93 2pnjB1 VAL 407 HA -0.00 0.26 0.78 -0.75 4.13 4.40 2pnjB1 VAL 407 HB -0.01 -0.03 0.21 -0.04 2.12 2.26 2pnjB1 VAL 407 HG13 -0.01 0.06 -0.08 -0.04 0.97 0.90 2pnjB1 VAL 407 HG23 -0.01 -0.01 0.00 -0.04 0.95 0.89 2pnjB1 ASN 408 H 0.00 0.09 -0.09 -0.55 8.53 7.99 2pnjB1 ASN 408 HA 0.00 0.30 0.91 -0.75 4.76 5.22 2pnjB1 ASN 408 HB2 -0.00 0.10 0.01 -0.04 2.88 2.94 2pnjB1 ASN 408 HB3 0.01 -0.08 0.17 -0.04 2.79 2.84 2pnjB1 ASN 408 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.95 2pnjB1 ASN 408 HD22 0.00 0.07 0.02 -0.04 7.74 7.79 2pnjB1 PRO 409 HA -0.00 0.10 0.22 -0.51 4.44 4.25 2pnjB1 PRO 409 HB2 0.02 0.04 -0.07 -0.04 2.28 2.22 2pnjB1 PRO 409 HB3 0.01 0.07 0.07 -0.04 2.02 2.12 2pnjB1 PRO 409 HG2 0.01 0.05 0.05 -0.04 2.03 2.10 2pnjB1 PRO 409 HG3 0.01 0.09 0.04 -0.04 2.03 2.12 2pnjB1 PRO 409 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 2pnjB1 PRO 409 HD3 0.01 0.34 0.18 -0.04 3.65 4.14 2pnjB1 VAL 410 H 0.01 0.06 -0.49 -0.55 8.24 7.27 2pnjB1 VAL 410 HA -0.04 0.16 0.45 -0.75 4.13 3.94 2pnjB1 VAL 410 HB 0.03 -0.02 -0.05 -0.04 2.12 2.05 2pnjB1 VAL 410 HG13 0.13 0.02 -0.01 -0.04 0.97 1.06 2pnjB1 VAL 410 HG23 0.06 0.02 -0.05 -0.04 0.95 0.94 2pnjB1 CYS 411 H -0.00 0.29 -0.09 -0.55 8.50 8.14 2pnjB1 CYS 411 HA 0.02 0.03 0.42 -0.75 4.58 4.29 2pnjB1 CYS 411 HB2 0.01 0.05 0.12 -0.04 2.97 3.11 2pnjB1 CYS 411 HB3 0.03 0.03 0.06 -0.04 2.97 3.05 2pnjB1 ARG 412 H -0.02 0.18 -0.19 -0.55 8.46 7.88 2pnjB1 ARG 412 HA -0.01 0.07 0.41 -0.75 4.34 4.05 2pnjB1 ARG 412 HB2 -0.01 -0.01 0.06 -0.04 1.90 1.90 2pnjB1 ARG 412 HB3 -0.03 0.14 0.05 -0.04 1.80 1.92 2pnjB1 ARG 412 HG2 -0.03 0.03 -0.25 -0.04 1.67 1.38 2pnjB1 ARG 412 HG3 -0.01 -0.00 -0.00 -0.04 1.67 1.61 2pnjB1 ARG 412 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.16 2pnjB1 ARG 412 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2pnjB1 GLU 413 H -0.14 0.18 -0.24 -0.55 8.60 7.85 2pnjB1 GLU 413 HA -0.18 0.07 0.47 -0.75 4.29 3.89 2pnjB1 GLU 413 HB2 -0.55 0.04 0.15 -0.04 2.09 1.69 2pnjB1 GLU 413 HB3 -1.10 0.03 -0.01 -0.04 1.99 0.86 2pnjB1 GLU 413 HG2 -0.09 0.04 0.05 -0.04 2.34 2.29 2pnjB1 GLU 413 HG3 -0.03 -0.01 -0.01 -0.04 2.34 2.26 2pnjB1 THR 414 H -0.24 0.55 -0.11 -0.55 8.28 7.94 2pnjB1 THR 414 HA -0.14 0.05 0.43 -0.75 4.39 3.98 2pnjB1 THR 414 HB 0.04 0.10 0.14 -0.04 4.32 4.56 2pnjB1 THR 414 HG23 0.24 0.00 -0.28 -0.04 1.22 1.14 2pnjB1 LYS 415 H 0.04 0.56 -0.03 -0.55 8.42 8.43 2pnjB1 LYS 415 HA 0.21 -0.02 0.47 -0.75 4.32 4.23 2pnjB1 LYS 415 HB2 0.06 0.03 0.05 -0.04 1.87 1.97 2pnjB1 LYS 415 HB3 0.03 0.07 0.15 -0.04 1.79 1.99 2pnjB1 LYS 415 HG2 0.06 -0.04 -0.34 -0.04 1.46 1.10 2pnjB1 LYS 415 HG3 0.05 0.00 -0.18 -0.04 1.46 1.29 2pnjB1 LYS 415 HD2 0.02 0.07 -0.03 -0.04 1.69 1.71 2pnjB1 LYS 415 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.54 2pnjB1 LYS 415 HE2 0.01 0.15 0.11 -0.04 2.99 3.21 2pnjB1 LYS 415 HE3 0.02 -0.02 -0.08 -0.04 2.99 2.87 2pnjB1 SER 416 H 0.02 0.48 -0.15 -0.55 8.46 8.27 2pnjB1 SER 416 HA 0.05 -0.02 0.31 -0.75 4.49 4.07 2pnjB1 SER 416 HB2 -0.00 0.07 0.08 -0.04 3.95 4.06 2pnjB1 SER 416 HB3 0.01 -0.00 0.01 -0.04 3.93 3.91 2pnjB1 PHE 417 H 0.10 0.48 -0.27 -0.55 8.34 8.10 2pnjB1 PHE 417 HA -0.08 0.02 0.46 -0.75 4.62 4.27 2pnjB1 PHE 417 HB2 -0.05 0.02 0.14 -0.04 3.15 3.22 2pnjB1 PHE 417 HB3 -0.21 0.16 0.17 -0.04 3.06 3.14 2pnjB1 PHE 417 HD2 -0.84 0.01 -0.08 -0.04 7.28 6.32 2pnjB1 PHE 417 HE2 -0.74 -0.01 -0.05 -0.04 7.38 6.54 2pnjB1 PHE 417 HZ -0.77 -0.01 -0.04 -0.04 7.32 6.46 2pnjB1 PHE 418 H 0.28 0.38 -0.23 -0.55 8.34 8.21 2pnjB1 PHE 418 HA -0.04 0.15 0.63 -0.75 4.62 4.60 2pnjB1 PHE 418 HB2 0.11 0.01 0.11 -0.04 3.15 3.34 2pnjB1 PHE 418 HB3 0.12 0.06 -0.04 -0.04 3.06 3.15 2pnjB1 PHE 418 HD2 0.21 0.17 -0.07 -0.04 7.28 7.55 2pnjB1 PHE 418 HE2 0.27 -0.02 -0.12 -0.04 7.38 7.47 2pnjB1 PHE 418 HZ 0.03 -0.08 -0.04 -0.04 7.32 7.20 2pnjB1 THR 419 H 0.15 0.59 0.10 -0.55 8.28 8.57 2pnjB1 THR 419 HA 0.09 0.01 0.41 -0.75 4.39 4.15 2pnjB1 THR 419 HB 0.04 -0.02 0.06 -0.04 4.32 4.36 2pnjB1 THR 419 HG23 0.08 0.02 -0.05 -0.04 1.22 1.23 2pnjB1 SER 420 H -0.01 0.40 -0.46 -0.55 8.46 7.84 2pnjB1 SER 420 HA -0.01 0.04 0.47 -0.75 4.49 4.23 2pnjB1 SER 420 HB2 -0.06 0.30 0.07 -0.04 3.95 4.21 2pnjB1 SER 420 HB3 -0.04 -0.11 0.08 -0.04 3.93 3.81 2pnjB1 GLN 421 H -0.05 0.29 -0.37 -0.55 8.47 7.80 2pnjB1 GLN 421 HA -0.13 -0.05 0.44 -0.75 4.36 3.87 2pnjB1 GLN 421 HB2 0.01 0.02 0.15 -0.04 2.15 2.29 2pnjB1 GLN 421 HB3 -0.02 0.03 0.12 -0.04 2.02 2.10 2pnjB1 GLN 421 HG2 -0.22 0.12 0.26 -0.04 2.40 2.52 2pnjB1 GLN 421 HG3 0.03 0.27 0.23 -0.04 2.39 2.88 2pnjB1 GLN 421 HE21 -0.95 -0.09 0.07 -0.04 6.97 5.96 2pnjB1 GLN 421 HE22 -1.37 0.33 0.07 -0.04 7.69 6.69 2pnjB1 GLN 422 H -0.05 0.08 0.22 -0.55 8.47 8.17 2pnjB1 GLN 422 HA -0.02 -0.01 0.59 -0.75 4.36 4.16 2pnjB1 GLN 422 HB2 -0.03 0.02 0.18 -0.04 2.15 2.28 2pnjB1 GLN 422 HB3 -0.03 0.01 0.10 -0.04 2.02 2.07 2pnjB1 GLN 422 HG2 -0.02 0.01 -0.12 -0.04 2.40 2.24 2pnjB1 GLN 422 HG3 -0.02 -0.04 0.06 -0.04 2.39 2.36 2pnjB1 GLN 422 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 2pnjB1 GLN 422 HE22 -0.01 -0.03 0.01 -0.04 7.69 7.62 2pnjB1 LEU 423 H -0.01 0.09 0.08 -0.55 8.37 7.97 2pnjB1 LEU 423 HA -0.01 -0.03 0.18 -0.75 4.35 3.73 2pnjB1 LEU 423 HB2 -0.01 0.48 0.60 -0.04 1.64 2.68 2pnjB1 LEU 423 HB3 -0.01 0.01 0.09 -0.04 1.64 1.69 2pnjB1 LEU 423 HG -0.02 0.04 -0.03 -0.04 1.64 1.60 2pnjB1 LEU 423 HD13 -0.02 -0.01 0.00 -0.04 0.93 0.86 2pnjB1 LEU 423 HD23 -0.02 -0.02 -0.18 -0.04 0.89 0.63