============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 14 1.000 91.627 66.656 89.107 -99.200 -91.000 TYR 19 0.840 96.431 66.337 92.169 -99.200 -91.000 TYR 39 0.840 90.049 81.953 98.264 -99.200 -91.000 TYR 40 0.840 81.500 81.919 98.666 -99.200 -91.000 HIS 41 0.900 80.316 76.626 95.864 -99.200 -91.000 PHE 42 1.000 84.704 73.989 92.769 -99.200 -91.000 PHE 49 1.000 91.981 63.996 93.014 -99.200 -91.000 TRP 60 1.040 80.669 52.365 93.725 -99.200 -91.000 TRP6 60 1.020 79.785 50.602 92.422 -99.200 -91.000 TRP 64 1.040 76.035 48.179 96.467 -99.200 -91.000 TRP6 64 1.020 75.951 46.145 95.273 -99.200 -91.000 PHE 78 1.000 82.898 39.601 98.749 -99.200 -91.000 TYR 79 0.840 80.407 34.968 94.167 -99.200 -91.000 TYR 81 0.840 80.691 47.112 96.193 -99.200 -91.000 TYR 90 0.840 78.454 57.440 88.499 -99.200 -91.000 TYR 91 0.840 86.309 55.427 94.506 -99.200 -91.000 TYR 92 0.840 85.634 50.845 92.039 -99.200 -91.000 PHE 101 1.000 95.343 64.494 96.429 -99.200 -91.000 TYR 102 0.840 98.481 58.675 100.799 -99.200 -91.000 TYR 105 0.840 98.837 67.781 96.863 -99.200 -91.000 TYR 106 0.840 104.586 60.718 101.184 -99.200 -91.000 TYR 122 0.840 87.681 51.788 98.758 -99.200 -91.000 TYR 126 0.840 83.791 45.277 99.587 -99.200 -91.000 HIS 127 0.900 81.202 48.003 109.152 -99.200 -91.000 PHE 130 1.000 82.580 41.025 103.946 -99.200 -91.000 TRP 139 1.040 79.134 36.341 106.183 -99.200 -91.000 TRP6 139 1.020 78.671 36.712 103.906 -99.200 -91.000 PHE 161 1.000 97.438 47.956 90.871 -99.200 -91.000 HIS 163 0.900 90.387 50.418 82.469 -99.200 -91.000 PHE 177 1.000 89.356 38.653 95.770 -99.200 -91.000 PHE 181 1.000 87.807 38.311 101.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jumB1 ASN 2 HA 0.02 -0.02 0.14 -0.75 4.76 4.14 1jumB1 ASN 2 HB2 0.03 0.10 -0.01 -0.04 2.88 2.96 1jumB1 ASN 2 HB3 0.04 -0.03 -0.22 -0.04 2.79 2.53 1jumB1 ASN 2 HD21 0.04 0.03 0.02 -0.04 7.03 7.08 1jumB1 ASN 2 HD22 0.03 0.12 0.01 -0.04 7.74 7.86 1jumB1 LEU 3 H 0.03 -0.05 0.08 -0.55 8.37 7.88 1jumB1 LEU 3 HA 0.03 0.38 0.86 -0.75 4.35 4.87 1jumB1 LEU 3 HB2 0.01 0.13 0.01 -0.04 1.64 1.74 1jumB1 LEU 3 HB3 0.01 -0.16 0.22 -0.04 1.64 1.66 1jumB1 LEU 3 HG -0.01 0.02 0.04 -0.04 1.64 1.66 1jumB1 LEU 3 HD13 -0.00 -0.02 -0.11 -0.04 0.93 0.76 1jumB1 LEU 3 HD23 0.02 0.01 -0.00 -0.04 0.89 0.88 1jumB1 LYS 4 H 0.05 0.19 0.18 -0.55 8.42 8.29 1jumB1 LYS 4 HA 0.12 0.09 0.41 -0.75 4.32 4.18 1jumB1 LYS 4 HB2 0.11 0.05 0.11 -0.04 1.87 2.10 1jumB1 LYS 4 HB3 0.08 0.05 0.15 -0.04 1.79 2.03 1jumB1 LYS 4 HG2 0.21 0.09 0.04 -0.04 1.46 1.76 1jumB1 LYS 4 HG3 0.09 -0.15 0.11 -0.04 1.46 1.48 1jumB1 LYS 4 HD2 0.11 0.06 -0.07 -0.04 1.69 1.75 1jumB1 LYS 4 HD3 0.12 0.01 -0.57 -0.04 1.68 1.20 1jumB1 LYS 4 HE2 0.04 -0.04 -0.05 -0.04 2.99 2.89 1jumB1 LYS 4 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 1jumB1 ASP 5 H 0.08 0.04 -0.33 -0.55 8.40 7.64 1jumB1 ASP 5 HA 0.09 0.13 0.70 -0.75 4.63 4.80 1jumB1 ASP 5 HB2 0.05 -0.02 0.00 -0.04 2.71 2.71 1jumB1 ASP 5 HB3 0.05 0.09 0.07 -0.04 2.70 2.87 1jumB1 LYS 6 H 0.07 0.59 -0.49 -0.55 8.42 8.05 1jumB1 LYS 6 HA 0.03 0.16 0.75 -0.75 4.32 4.52 1jumB1 LYS 6 HB2 0.03 0.00 -0.31 -0.04 1.87 1.56 1jumB1 LYS 6 HB3 0.04 0.10 -0.01 -0.04 1.79 1.87 1jumB1 LYS 6 HG2 0.02 0.04 0.04 -0.04 1.46 1.51 1jumB1 LYS 6 HG3 0.02 -0.08 0.09 -0.04 1.46 1.45 1jumB1 LYS 6 HD2 0.02 0.30 0.01 -0.04 1.69 1.98 1jumB1 LYS 6 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1jumB1 LYS 6 HE2 0.02 -0.00 -0.02 -0.04 2.99 2.95 1jumB1 LYS 6 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 1jumB1 ILE 7 H 0.11 0.09 -0.21 -0.55 8.25 7.69 1jumB1 ILE 7 HA 0.06 0.21 0.53 -0.75 4.18 4.22 1jumB1 ILE 7 HB 0.38 0.03 0.21 -0.04 1.89 2.47 1jumB1 ILE 7 HG12 0.13 0.07 -0.07 -0.04 1.49 1.57 1jumB1 ILE 7 HG13 0.13 0.31 -0.07 -0.04 1.21 1.54 1jumB1 ILE 7 HG23 0.27 -0.01 -0.17 -0.04 0.93 0.98 1jumB1 ILE 7 HD13 0.17 -0.03 -0.07 -0.04 0.88 0.90 1jumB1 LEU 8 H 0.12 0.39 0.09 -0.55 8.37 8.42 1jumB1 LEU 8 HA -0.15 0.01 0.37 -0.75 4.35 3.83 1jumB1 LEU 8 HB2 0.02 0.05 0.06 -0.04 1.64 1.73 1jumB1 LEU 8 HB3 -0.06 -0.01 0.05 -0.04 1.64 1.59 1jumB1 LEU 8 HG -0.20 -0.04 0.13 -0.04 1.64 1.48 1jumB1 LEU 8 HD13 0.17 0.11 0.11 -0.04 0.93 1.27 1jumB1 LEU 8 HD23 -0.14 0.00 0.02 -0.04 0.89 0.73 1jumB1 GLY 9 H 0.02 0.07 -0.87 -0.55 8.43 7.11 1jumB1 GLY 9 HA2 0.00 0.01 0.25 -0.51 4.01 3.76 1jumB1 GLY 9 HA3 0.01 0.15 0.10 -0.51 4.01 3.76 1jumB1 VAL 10 H -0.02 0.49 -0.34 -0.55 8.24 7.82 1jumB1 VAL 10 HA -0.04 0.09 0.58 -0.75 4.13 4.01 1jumB1 VAL 10 HB -0.05 -0.05 -0.01 -0.04 2.12 1.97 1jumB1 VAL 10 HG13 -0.05 -0.03 -0.09 -0.04 0.97 0.76 1jumB1 VAL 10 HG23 -0.01 0.12 0.04 -0.04 0.95 1.07 1jumB1 ALA 11 H -0.13 0.50 -0.07 -0.55 8.40 8.16 1jumB1 ALA 11 HA -0.45 0.00 0.37 -0.75 4.34 3.50 1jumB1 ALA 11 HB3 -0.36 -0.01 0.03 -0.04 1.41 1.02 1jumB1 LYS 12 H -0.09 0.63 0.02 -0.55 8.42 8.42 1jumB1 LYS 12 HA 0.08 -0.05 0.30 -0.75 4.32 3.90 1jumB1 LYS 12 HB2 0.01 -0.06 0.10 -0.04 1.87 1.88 1jumB1 LYS 12 HB3 -0.01 0.16 0.10 -0.04 1.79 2.00 1jumB1 LYS 12 HG2 0.02 0.04 -0.14 -0.04 1.46 1.34 1jumB1 LYS 12 HG3 0.04 -0.06 -0.16 -0.04 1.46 1.24 1jumB1 LYS 12 HD2 0.06 -0.07 0.01 -0.04 1.69 1.65 1jumB1 LYS 12 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 1jumB1 LYS 12 HE2 0.06 0.02 -0.02 -0.04 2.99 3.02 1jumB1 LYS 12 HE3 0.05 0.02 -0.04 -0.04 2.99 2.97 1jumB1 GLU 13 H -0.03 0.33 -0.28 -0.55 8.60 8.08 1jumB1 GLU 13 HA 0.01 0.00 0.36 -0.75 4.29 3.90 1jumB1 GLU 13 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 1jumB1 GLU 13 HB3 -0.03 0.14 0.13 -0.04 1.99 2.20 1jumB1 GLU 13 HG2 -0.01 -0.06 -0.06 -0.04 2.34 2.17 1jumB1 GLU 13 HG3 -0.01 -0.00 -0.01 -0.04 2.34 2.27 1jumB1 LEU 14 H -0.11 0.60 -0.13 -0.55 8.37 8.17 1jumB1 LEU 14 HA -0.05 -0.06 0.41 -0.75 4.35 3.90 1jumB1 LEU 14 HB2 -0.25 0.26 0.27 -0.04 1.64 1.87 1jumB1 LEU 14 HB3 -0.24 -0.09 -0.05 -0.04 1.64 1.22 1jumB1 LEU 14 HG -0.07 -0.07 0.03 -0.04 1.64 1.49 1jumB1 LEU 14 HD13 -0.07 0.03 -0.01 -0.04 0.93 0.84 1jumB1 LEU 14 HD23 -0.13 -0.04 -0.12 -0.04 0.89 0.56 1jumB1 PHE 15 H -0.12 0.75 -0.08 -0.55 8.34 8.34 1jumB1 PHE 15 HA -0.01 0.14 0.37 -0.75 4.62 4.37 1jumB1 PHE 15 HB2 0.08 0.17 0.05 -0.04 3.15 3.42 1jumB1 PHE 15 HB3 0.18 -0.12 -0.11 -0.04 3.06 2.97 1jumB1 PHE 15 HD2 0.04 0.11 -0.06 -0.04 7.28 7.33 1jumB1 PHE 15 HE2 -0.08 0.07 -0.09 -0.04 7.38 7.24 1jumB1 PHE 15 HZ -0.01 -0.03 -0.08 -0.04 7.32 7.16 1jumB1 ILE 16 H 0.13 0.53 -0.15 -0.55 8.25 8.22 1jumB1 ILE 16 HA 0.05 -0.09 0.29 -0.75 4.18 3.68 1jumB1 ILE 16 HB 0.03 0.15 0.15 -0.04 1.89 2.17 1jumB1 ILE 16 HG12 0.00 -0.11 -0.13 -0.04 1.49 1.21 1jumB1 ILE 16 HG13 0.06 0.10 0.00 -0.04 1.21 1.34 1jumB1 ILE 16 HG23 -0.01 -0.00 -0.19 -0.04 0.93 0.69 1jumB1 ILE 16 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 1jumB1 LYS 17 H 0.03 0.48 -0.19 -0.55 8.42 8.18 1jumB1 LYS 17 HA 0.01 0.08 0.58 -0.75 4.32 4.24 1jumB1 LYS 17 HB2 0.00 0.00 0.08 -0.04 1.87 1.92 1jumB1 LYS 17 HB3 0.00 -0.08 0.22 -0.04 1.79 1.90 1jumB1 LYS 17 HG2 0.01 0.04 -0.25 -0.04 1.46 1.22 1jumB1 LYS 17 HG3 0.01 -0.01 -0.01 -0.04 1.46 1.40 1jumB1 LYS 17 HD2 -0.00 -0.04 0.02 -0.04 1.69 1.62 1jumB1 LYS 17 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1jumB1 LYS 17 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1jumB1 LYS 17 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1jumB1 ASN 18 H 0.02 0.23 0.13 -0.55 8.53 8.36 1jumB1 ASN 18 HA 0.02 0.04 0.39 -0.75 4.76 4.45 1jumB1 ASN 18 HB2 0.02 0.02 -0.08 -0.04 2.88 2.80 1jumB1 ASN 18 HB3 0.01 -0.08 -0.09 -0.04 2.79 2.59 1jumB1 ASN 18 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.98 1jumB1 ASN 18 HD22 0.00 0.02 -0.01 -0.04 7.74 7.70 1jumB1 GLY 19 H 0.09 0.38 0.02 -0.55 8.43 8.38 1jumB1 GLY 19 HA2 0.06 0.13 0.23 -0.51 4.01 3.92 1jumB1 GLY 19 HA3 0.05 0.04 0.82 -0.51 4.01 4.40 1jumB1 TYR 20 H 0.09 0.14 0.15 -0.55 8.29 8.12 1jumB1 TYR 20 HA -0.31 0.13 0.55 -0.75 4.56 4.17 1jumB1 TYR 20 HB2 -0.39 0.08 0.15 -0.04 3.06 2.86 1jumB1 TYR 20 HB3 -0.10 -0.05 0.09 -0.04 2.98 2.88 1jumB1 TYR 20 HD2 -1.01 -0.00 -0.13 -0.04 7.15 5.97 1jumB1 TYR 20 HE2 -0.25 -0.03 -0.05 -0.04 6.85 6.48 1jumB1 ASN 21 H 0.06 -0.01 -0.07 -0.55 8.53 7.97 1jumB1 ASN 21 HA -0.10 0.18 0.54 -0.75 4.76 4.63 1jumB1 ASN 21 HB2 0.05 -0.05 0.07 -0.04 2.88 2.91 1jumB1 ASN 21 HB3 0.03 0.04 -0.08 -0.04 2.79 2.74 1jumB1 ASN 21 HD21 0.11 0.04 -0.04 -0.04 7.03 7.10 1jumB1 ASN 21 HD22 0.07 0.03 -0.01 -0.04 7.74 7.78 1jumB1 ALA 22 H 0.02 0.02 -0.16 -0.55 8.40 7.73 1jumB1 ALA 22 HA 0.00 0.02 0.22 -0.75 4.34 3.83 1jumB1 ALA 22 HB3 0.02 -0.00 -0.32 -0.04 1.41 1.06 1jumB1 THR 23 H 0.01 0.22 -0.85 -0.55 8.28 7.11 1jumB1 THR 23 HA -0.03 0.03 0.78 -0.75 4.39 4.40 1jumB1 THR 23 HB -0.15 -0.09 -0.07 -0.04 4.32 3.97 1jumB1 THR 23 HG23 -0.02 -0.08 -0.31 -0.04 1.22 0.78 1jumB1 THR 24 H -0.03 0.08 0.17 -0.55 8.28 7.95 1jumB1 THR 24 HA -0.02 0.29 0.85 -0.75 4.39 4.75 1jumB1 THR 24 HB -0.01 0.21 0.01 -0.04 4.32 4.49 1jumB1 THR 24 HG23 -0.01 -0.08 0.05 -0.04 1.22 1.14 1jumB1 THR 25 H 0.02 0.21 0.15 -0.55 8.28 8.10 1jumB1 THR 25 HA 0.02 0.08 0.31 -0.75 4.39 4.04 1jumB1 THR 25 HB 0.05 0.01 0.07 -0.04 4.32 4.40 1jumB1 THR 25 HG23 0.08 0.01 -0.01 -0.04 1.22 1.26 1jumB1 GLY 26 H 0.01 0.08 -0.19 -0.55 8.43 7.79 1jumB1 GLY 26 HA2 0.02 0.05 0.32 -0.51 4.01 3.89 1jumB1 GLY 26 HA3 0.01 0.06 0.23 -0.51 4.01 3.81 1jumB1 GLU 27 H -0.01 0.02 -0.31 -0.55 8.60 7.75 1jumB1 GLU 27 HA -0.02 0.03 0.34 -0.75 4.29 3.89 1jumB1 GLU 27 HB2 -0.05 0.33 0.23 -0.04 2.09 2.56 1jumB1 GLU 27 HB3 -0.05 0.05 0.05 -0.04 1.99 2.00 1jumB1 GLU 27 HG2 -0.02 -0.04 0.11 -0.04 2.34 2.35 1jumB1 GLU 27 HG3 -0.03 -0.48 0.26 -0.04 2.34 2.05 1jumB1 ILE 28 H -0.06 0.33 -0.09 -0.55 8.25 7.87 1jumB1 ILE 28 HA -0.08 0.03 0.17 -0.75 4.18 3.55 1jumB1 ILE 28 HB -0.03 0.04 0.10 -0.04 1.89 1.97 1jumB1 ILE 28 HG12 -0.25 0.00 -0.09 -0.04 1.49 1.11 1jumB1 ILE 28 HG13 -0.14 0.13 -0.08 -0.04 1.21 1.09 1jumB1 ILE 28 HG23 -0.04 -0.01 -0.20 -0.04 0.93 0.64 1jumB1 ILE 28 HD13 -0.19 -0.02 -0.12 -0.04 0.88 0.52 1jumB1 VAL 29 H 0.01 0.37 -0.09 -0.55 8.24 7.98 1jumB1 VAL 29 HA 0.04 -0.05 0.24 -0.75 4.13 3.60 1jumB1 VAL 29 HB 0.03 0.09 0.02 -0.04 2.12 2.21 1jumB1 VAL 29 HG13 0.03 -0.06 -0.42 -0.04 0.97 0.48 1jumB1 VAL 29 HG23 0.07 -0.01 -0.05 -0.04 0.95 0.91 1jumB1 LYS 30 H 0.00 0.70 -0.18 -0.55 8.42 8.39 1jumB1 LYS 30 HA 0.01 -0.02 0.47 -0.75 4.32 4.02 1jumB1 LYS 30 HB2 0.00 0.03 0.17 -0.04 1.87 2.03 1jumB1 LYS 30 HB3 -0.01 0.09 0.33 -0.04 1.79 2.16 1jumB1 LYS 30 HG2 0.00 -0.04 0.04 -0.04 1.46 1.42 1jumB1 LYS 30 HG3 -0.00 -0.06 0.02 -0.04 1.46 1.38 1jumB1 LYS 30 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1jumB1 LYS 30 HD3 -0.00 0.04 -0.46 -0.04 1.68 1.22 1jumB1 LYS 30 HE2 -0.00 -0.01 -0.05 -0.04 2.99 2.89 1jumB1 LYS 30 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1jumB1 LEU 31 H -0.01 0.42 0.12 -0.55 8.37 8.36 1jumB1 LEU 31 HA -0.00 0.01 0.40 -0.75 4.35 4.00 1jumB1 LEU 31 HB2 -0.02 0.03 0.08 -0.04 1.64 1.69 1jumB1 LEU 31 HB3 -0.02 0.01 0.03 -0.04 1.64 1.62 1jumB1 LEU 31 HG -0.01 0.01 0.08 -0.04 1.64 1.67 1jumB1 LEU 31 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1jumB1 LEU 31 HD23 -0.02 -0.01 0.01 -0.04 0.89 0.83 1jumB1 SER 32 H 0.00 0.17 -1.22 -0.55 8.46 6.86 1jumB1 SER 32 HA 0.01 0.13 0.67 -0.75 4.49 4.55 1jumB1 SER 32 HB2 0.01 -0.01 -0.10 -0.04 3.95 3.81 1jumB1 SER 32 HB3 0.03 -0.07 0.00 -0.04 3.93 3.85 1jumB1 GLU 33 H 0.01 0.70 0.02 -0.55 8.60 8.78 1jumB1 GLU 33 HA 0.01 0.01 0.41 -0.75 4.29 3.96 1jumB1 GLU 33 HB2 0.01 0.08 -0.36 -0.04 2.09 1.78 1jumB1 GLU 33 HB3 0.01 -0.08 0.29 -0.04 1.99 2.16 1jumB1 GLU 33 HG2 0.01 -0.05 0.03 -0.04 2.34 2.28 1jumB1 GLU 33 HG3 0.01 -0.04 0.08 -0.04 2.34 2.35 1jumB1 SER 34 H 0.02 0.58 -0.12 -0.55 8.46 8.40 1jumB1 SER 34 HA 0.02 0.21 1.01 -0.75 4.49 4.97 1jumB1 SER 34 HB2 0.04 0.22 -0.16 -0.04 3.95 4.00 1jumB1 SER 34 HB3 0.05 -0.08 -0.07 -0.04 3.93 3.78 1jumB1 SER 35 H 0.02 0.11 0.19 -0.55 8.46 8.22 1jumB1 SER 35 HA 0.02 0.24 0.79 -0.75 4.49 4.79 1jumB1 SER 35 HB2 0.01 0.15 0.10 -0.04 3.95 4.17 1jumB1 SER 35 HB3 0.01 -0.09 0.19 -0.04 3.93 4.00 1jumB1 LYS 36 H 0.03 0.25 0.15 -0.55 8.42 8.29 1jumB1 LYS 36 HA 0.06 0.08 0.30 -0.75 4.32 4.01 1jumB1 LYS 36 HB2 0.05 0.03 0.10 -0.04 1.87 2.00 1jumB1 LYS 36 HB3 0.04 0.05 0.10 -0.04 1.79 1.94 1jumB1 LYS 36 HG2 0.03 -0.03 0.11 -0.04 1.46 1.52 1jumB1 LYS 36 HG3 0.03 0.02 -0.09 -0.04 1.46 1.38 1jumB1 LYS 36 HD2 0.03 0.00 -0.00 -0.04 1.69 1.68 1jumB1 LYS 36 HD3 0.02 0.02 0.02 -0.04 1.68 1.71 1jumB1 LYS 36 HE2 0.01 0.03 0.00 -0.04 2.99 2.99 1jumB1 LYS 36 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 1jumB1 GLY 37 H 0.04 -0.04 -0.70 -0.55 8.43 7.19 1jumB1 GLY 37 HA2 0.10 0.17 0.60 -0.51 4.01 4.37 1jumB1 GLY 37 HA3 0.06 0.05 0.23 -0.51 4.01 3.84 1jumB1 ASN 38 H 0.04 0.19 0.00 -0.55 8.53 8.22 1jumB1 ASN 38 HA -0.00 0.02 0.33 -0.75 4.76 4.35 1jumB1 ASN 38 HB2 0.04 0.09 0.12 -0.04 2.88 3.10 1jumB1 ASN 38 HB3 -0.02 -0.02 -0.03 -0.04 2.79 2.69 1jumB1 ASN 38 HD21 -0.02 0.06 0.07 -0.04 7.03 7.10 1jumB1 ASN 38 HD22 -0.03 -0.03 0.04 -0.04 7.74 7.68 1jumB1 LEU 39 H 0.09 0.16 -0.38 -0.55 8.37 7.70 1jumB1 LEU 39 HA 0.16 -0.09 0.36 -0.75 4.35 4.02 1jumB1 LEU 39 HB2 0.16 0.13 0.04 -0.04 1.64 1.92 1jumB1 LEU 39 HB3 0.21 0.08 0.01 -0.04 1.64 1.91 1jumB1 LEU 39 HG 0.13 -0.01 -0.01 -0.04 1.64 1.71 1jumB1 LEU 39 HD13 0.30 -0.02 -0.03 -0.04 0.93 1.14 1jumB1 LEU 39 HD23 0.10 -0.07 -0.09 -0.04 0.89 0.80 1jumB1 TYR 40 H 0.22 0.14 -0.20 -0.55 8.29 7.91 1jumB1 TYR 40 HA 0.09 0.24 0.25 -0.75 4.56 4.39 1jumB1 TYR 40 HB2 0.06 -0.06 0.18 -0.04 3.06 3.20 1jumB1 TYR 40 HB3 0.07 -0.02 0.12 -0.04 2.98 3.11 1jumB1 TYR 40 HD2 0.07 -0.01 -0.12 -0.04 7.15 7.05 1jumB1 TYR 40 HE2 0.04 -0.04 -0.04 -0.04 6.85 6.77 1jumB1 TYR 41 H 0.23 0.18 -0.07 -0.55 8.29 8.08 1jumB1 TYR 41 HA -0.04 0.07 0.49 -0.75 4.56 4.33 1jumB1 TYR 41 HB2 0.06 -0.04 0.06 -0.04 3.06 3.10 1jumB1 TYR 41 HB3 -0.05 -0.02 0.09 -0.04 2.98 2.96 1jumB1 TYR 41 HD2 -0.09 0.00 -0.22 -0.04 7.15 6.80 1jumB1 TYR 41 HE2 -0.10 -0.01 -0.02 -0.04 6.85 6.67 1jumB1 HIS 42 H 0.08 0.28 -0.02 -0.55 8.41 8.20 1jumB1 HIS 42 HA -0.04 0.13 0.77 -0.75 4.63 4.73 1jumB1 HIS 42 HB2 -0.27 0.00 0.13 -0.04 3.26 3.09 1jumB1 HIS 42 HB3 -0.89 -0.03 0.04 -0.04 3.20 2.28 1jumB1 HIS 42 HD2 -0.18 -0.10 0.03 -0.04 6.97 6.68 1jumB1 HIS 42 HE1 0.06 0.01 0.01 -0.04 7.75 7.79 1jumB1 PHE 43 H -0.20 0.38 0.13 -0.55 8.34 8.10 1jumB1 PHE 43 HA -0.02 0.02 0.71 -0.75 4.62 4.58 1jumB1 PHE 43 HB2 0.04 0.02 0.18 -0.04 3.15 3.35 1jumB1 PHE 43 HB3 0.03 -0.11 -0.01 -0.04 3.06 2.93 1jumB1 PHE 43 HD2 -0.00 0.05 -0.12 -0.04 7.28 7.17 1jumB1 PHE 43 HE2 -0.05 -0.01 -0.02 -0.04 7.38 7.25 1jumB1 PHE 43 HZ 0.00 0.13 0.13 -0.04 7.32 7.54 1jumB1 LYS 44 H 0.03 0.11 -0.02 -0.55 8.42 7.99 1jumB1 LYS 44 HA -0.29 0.26 0.31 -0.75 4.32 3.84 1jumB1 LYS 44 HB2 -0.04 0.07 0.15 -0.04 1.87 2.01 1jumB1 LYS 44 HB3 0.00 -0.46 0.23 -0.04 1.79 1.52 1jumB1 LYS 44 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.37 1jumB1 LYS 44 HG3 -0.09 0.00 -0.01 -0.04 1.46 1.32 1jumB1 LYS 44 HD2 -0.10 0.00 0.04 -0.04 1.69 1.59 1jumB1 LYS 44 HD3 -0.09 -0.04 0.02 -0.04 1.68 1.53 1jumB1 LYS 44 HE2 -0.73 -0.05 0.03 -0.04 2.99 2.20 1jumB1 LYS 44 HE3 -0.34 0.09 -0.01 -0.04 2.99 2.68 1jumB1 THR 45 H 0.05 -0.01 0.05 -0.55 8.28 7.82 1jumB1 THR 45 HA 0.11 0.25 0.58 -0.75 4.39 4.57 1jumB1 THR 45 HB 0.11 0.14 0.11 -0.04 4.32 4.65 1jumB1 THR 45 HG23 0.08 0.00 0.05 -0.04 1.22 1.30 1jumB1 LYS 46 H 0.16 0.19 0.19 -0.55 8.42 8.40 1jumB1 LYS 46 HA 0.14 0.21 0.70 -0.75 4.32 4.61 1jumB1 LYS 46 HB2 0.13 0.05 0.10 -0.04 1.87 2.10 1jumB1 LYS 46 HB3 0.17 0.01 0.14 -0.04 1.79 2.07 1jumB1 LYS 46 HG2 0.18 -0.04 0.03 -0.04 1.46 1.59 1jumB1 LYS 46 HG3 0.09 -0.02 -0.01 -0.04 1.46 1.47 1jumB1 LYS 46 HD2 0.16 -0.01 -0.07 -0.04 1.69 1.73 1jumB1 LYS 46 HD3 0.21 -0.07 -0.45 -0.04 1.68 1.33 1jumB1 LYS 46 HE2 -0.95 0.09 0.01 -0.04 2.99 2.09 1jumB1 LYS 46 HE3 0.09 -0.05 -0.05 -0.04 2.99 2.94 1jumB1 GLU 47 H 0.19 0.11 0.06 -0.55 8.60 8.41 1jumB1 GLU 47 HA 0.19 0.18 0.45 -0.75 4.29 4.35 1jumB1 GLU 47 HB2 0.11 0.09 0.05 -0.04 2.09 2.30 1jumB1 GLU 47 HB3 0.01 0.07 0.09 -0.04 1.99 2.12 1jumB1 GLU 47 HG2 0.16 -0.10 0.05 -0.04 2.34 2.41 1jumB1 GLU 47 HG3 0.10 0.03 -0.31 -0.04 2.34 2.12 1jumB1 ASN 48 H 0.11 -0.04 -0.78 -0.55 8.53 7.28 1jumB1 ASN 48 HA 0.04 0.14 0.42 -0.75 4.76 4.60 1jumB1 ASN 48 HB2 0.07 -0.16 0.01 -0.04 2.88 2.76 1jumB1 ASN 48 HB3 0.08 0.39 -0.13 -0.04 2.79 3.09 1jumB1 ASN 48 HD21 0.02 0.09 0.01 -0.04 7.03 7.11 1jumB1 ASN 48 HD22 0.03 -0.02 0.01 -0.04 7.74 7.73 1jumB1 LEU 49 H 0.07 0.27 -0.27 -0.55 8.37 7.89 1jumB1 LEU 49 HA -0.30 0.05 0.35 -0.75 4.35 3.69 1jumB1 LEU 49 HB2 -0.19 0.05 0.09 -0.04 1.64 1.55 1jumB1 LEU 49 HB3 0.06 0.11 0.16 -0.04 1.64 1.92 1jumB1 LEU 49 HG 0.03 0.03 -0.25 -0.04 1.64 1.42 1jumB1 LEU 49 HD13 -0.65 -0.03 0.02 -0.04 0.93 0.24 1jumB1 LEU 49 HD23 -0.06 -0.00 -0.04 -0.04 0.89 0.74 1jumB1 PHE 50 H 0.16 0.18 -0.72 -0.55 8.34 7.42 1jumB1 PHE 50 HA 0.08 0.08 0.50 -0.75 4.62 4.52 1jumB1 PHE 50 HB2 -0.18 0.06 0.03 -0.04 3.15 3.02 1jumB1 PHE 50 HB3 -0.33 0.08 0.10 -0.04 3.06 2.86 1jumB1 PHE 50 HD2 -1.63 0.02 -0.10 -0.04 7.28 5.53 1jumB1 PHE 50 HE2 -0.70 0.01 -0.14 -0.04 7.38 6.50 1jumB1 PHE 50 HZ -0.32 -0.04 -0.39 -0.04 7.32 6.53 1jumB1 LEU 51 H -0.06 0.59 -0.03 -0.55 8.37 8.33 1jumB1 LEU 51 HA -0.35 0.03 0.35 -0.75 4.35 3.63 1jumB1 LEU 51 HB2 -0.04 0.22 0.21 -0.04 1.64 1.99 1jumB1 LEU 51 HB3 -0.05 0.01 0.02 -0.04 1.64 1.58 1jumB1 LEU 51 HG -0.06 -0.02 0.10 -0.04 1.64 1.62 1jumB1 LEU 51 HD13 -0.02 -0.01 -0.03 -0.04 0.93 0.83 1jumB1 LEU 51 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.88 1jumB1 GLU 52 H -0.14 0.12 -1.11 -0.55 8.60 6.93 1jumB1 GLU 52 HA -0.09 0.09 0.58 -0.75 4.29 4.12 1jumB1 GLU 52 HB2 -0.09 0.15 0.04 -0.04 2.09 2.16 1jumB1 GLU 52 HB3 -0.18 0.13 0.12 -0.04 1.99 2.03 1jumB1 GLU 52 HG2 -0.07 -0.00 -0.03 -0.04 2.34 2.20 1jumB1 GLU 52 HG3 -0.09 -0.06 -0.20 -0.04 2.34 1.95 1jumB1 ILE 53 H -0.16 0.46 0.09 -0.55 8.25 8.09 1jumB1 ILE 53 HA -0.09 -0.02 0.40 -0.75 4.18 3.72 1jumB1 ILE 53 HB -0.12 0.12 0.13 -0.04 1.89 1.99 1jumB1 ILE 53 HG12 -0.08 -0.06 0.14 -0.04 1.49 1.44 1jumB1 ILE 53 HG13 -0.12 0.23 0.24 -0.04 1.21 1.51 1jumB1 ILE 53 HG23 -0.03 -0.01 0.02 -0.04 0.93 0.87 1jumB1 ILE 53 HD13 0.03 -0.02 0.05 -0.04 0.88 0.89 1jumB1 LEU 54 H -0.29 0.26 -0.89 -0.55 8.37 6.90 1jumB1 LEU 54 HA -0.17 0.05 0.48 -0.75 4.35 3.95 1jumB1 LEU 54 HB2 -0.25 0.17 0.02 -0.04 1.64 1.54 1jumB1 LEU 54 HB3 -0.15 -0.03 -0.05 -0.04 1.64 1.37 1jumB1 LEU 54 HG -0.99 0.24 -0.08 -0.04 1.64 0.77 1jumB1 LEU 54 HD13 -0.33 -0.01 -0.06 -0.04 0.93 0.49 1jumB1 LEU 54 HD23 -0.48 -0.02 -0.07 -0.04 0.89 0.28 1jumB1 ASN 55 H -0.11 0.41 0.01 -0.55 8.53 8.29 1jumB1 ASN 55 HA -0.06 0.02 0.44 -0.75 4.76 4.40 1jumB1 ASN 55 HB2 -0.06 0.08 0.15 -0.04 2.88 3.01 1jumB1 ASN 55 HB3 -0.04 -0.03 0.02 -0.04 2.79 2.70 1jumB1 ASN 55 HD21 -0.05 -0.03 0.10 -0.04 7.03 7.01 1jumB1 ASN 55 HD22 -0.08 0.24 0.28 -0.04 7.74 8.14 1jumB1 ILE 56 H -0.07 0.48 -0.21 -0.55 8.25 7.90 1jumB1 ILE 56 HA -0.05 0.02 0.40 -0.75 4.18 3.80 1jumB1 ILE 56 HB -0.06 0.08 0.16 -0.04 1.89 2.03 1jumB1 ILE 56 HG12 -0.06 0.15 -0.08 -0.04 1.49 1.46 1jumB1 ILE 56 HG13 -0.04 -0.04 -0.04 -0.04 1.21 1.04 1jumB1 ILE 56 HG23 -0.04 -0.01 -0.07 -0.04 0.93 0.77 1jumB1 ILE 56 HD13 -0.03 -0.00 -0.02 -0.04 0.88 0.79 1jumB1 GLU 57 H -0.04 0.63 -0.07 -0.55 8.60 8.59 1jumB1 GLU 57 HA -0.03 -0.05 0.38 -0.75 4.29 3.84 1jumB1 GLU 57 HB2 0.09 0.18 0.26 -0.04 2.09 2.57 1jumB1 GLU 57 HB3 0.16 -0.26 0.13 -0.04 1.99 1.98 1jumB1 GLU 57 HG2 -0.01 0.41 0.23 -0.04 2.34 2.93 1jumB1 GLU 57 HG3 0.01 -0.00 0.11 -0.04 2.34 2.42 1jumB1 GLU 58 H 0.00 0.86 0.02 -0.55 8.60 8.94 1jumB1 GLU 58 HA -0.12 -0.04 0.32 -0.75 4.29 3.70 1jumB1 GLU 58 HB2 -0.10 0.13 0.15 -0.04 2.09 2.23 1jumB1 GLU 58 HB3 -0.08 0.00 -0.04 -0.04 1.99 1.82 1jumB1 GLU 58 HG2 -0.95 -0.03 0.03 -0.04 2.34 1.34 1jumB1 GLU 58 HG3 -0.26 0.02 0.03 -0.04 2.34 2.09 1jumB1 SER 59 H -0.04 0.64 -0.40 -0.55 8.46 8.11 1jumB1 SER 59 HA -0.03 0.03 0.61 -0.75 4.49 4.34 1jumB1 SER 59 HB2 -0.06 0.15 0.27 -0.04 3.95 4.26 1jumB1 SER 59 HB3 -0.05 -0.08 0.03 -0.04 3.93 3.79 1jumB1 LYS 60 H -0.14 0.59 0.18 -0.55 8.42 8.50 1jumB1 LYS 60 HA -0.19 -0.01 0.39 -0.75 4.32 3.76 1jumB1 LYS 60 HB2 -0.68 0.05 0.16 -0.04 1.87 1.36 1jumB1 LYS 60 HB3 -1.52 -0.03 0.02 -0.04 1.79 0.22 1jumB1 LYS 60 HG2 -0.20 -0.03 0.09 -0.04 1.46 1.28 1jumB1 LYS 60 HG3 -0.24 0.04 -0.03 -0.04 1.46 1.19 1jumB1 LYS 60 HD2 -0.35 -0.00 -0.01 -0.04 1.69 1.28 1jumB1 LYS 60 HD3 -0.22 -0.01 0.02 -0.04 1.68 1.43 1jumB1 LYS 60 HE2 -0.05 -0.00 0.00 -0.04 2.99 2.90 1jumB1 LYS 60 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 1jumB1 TRP 61 H 0.12 0.61 -0.30 -0.55 7.97 7.86 1jumB1 TRP 61 HA 0.29 -0.01 0.49 -0.75 4.62 4.63 1jumB1 TRP 61 HB2 0.28 -0.12 -0.02 -0.04 3.23 3.33 1jumB1 TRP 61 HB3 0.03 0.16 0.01 -0.04 3.23 3.39 1jumB1 TRP 61 HD1 -0.11 0.03 -0.04 -0.04 7.22 7.06 1jumB1 TRP 61 HE1 0.17 0.00 -0.05 -0.04 10.20 10.28 1jumB1 TRP 61 HE3 0.24 -0.07 0.04 -0.04 7.59 7.76 1jumB1 TRP 61 HZ2 -1.27 0.03 -0.05 -0.04 7.44 6.11 1jumB1 TRP 61 HZ3 0.12 0.01 -0.11 -0.04 7.13 7.10 1jumB1 TRP 61 HH2 -0.31 0.05 -0.09 -0.04 7.19 6.79 1jumB1 GLN 62 H 0.01 0.49 -0.05 -0.55 8.47 8.37 1jumB1 GLN 62 HA -0.46 -0.03 0.39 -0.75 4.36 3.51 1jumB1 GLN 62 HB2 -0.05 0.39 0.33 -0.04 2.15 2.78 1jumB1 GLN 62 HB3 -0.06 -0.02 0.06 -0.04 2.02 1.96 1jumB1 GLN 62 HG2 -0.02 -0.02 0.05 -0.04 2.40 2.36 1jumB1 GLN 62 HG3 -0.02 -0.06 0.10 -0.04 2.39 2.36 1jumB1 GLN 62 HE21 0.13 -0.03 0.06 -0.04 6.97 7.08 1jumB1 GLN 62 HE22 0.02 0.21 0.10 -0.04 7.69 7.97 1jumB1 GLU 63 H -0.05 0.60 -0.42 -0.55 8.60 8.19 1jumB1 GLU 63 HA -0.05 0.03 0.56 -0.75 4.29 4.07 1jumB1 GLU 63 HB2 -0.04 -0.02 0.01 -0.04 2.09 2.00 1jumB1 GLU 63 HB3 -0.03 0.20 0.17 -0.04 1.99 2.29 1jumB1 GLU 63 HG2 -0.00 0.00 -0.14 -0.04 2.34 2.17 1jumB1 GLU 63 HG3 -0.03 -0.04 -0.02 -0.04 2.34 2.21 1jumB1 GLN 64 H 0.06 0.59 0.11 -0.55 8.47 8.68 1jumB1 GLN 64 HA 0.07 -0.02 0.38 -0.75 4.36 4.04 1jumB1 GLN 64 HB2 0.32 0.03 0.18 -0.04 2.15 2.65 1jumB1 GLN 64 HB3 0.34 0.12 0.19 -0.04 2.02 2.62 1jumB1 GLN 64 HG2 0.22 -0.02 -0.13 -0.04 2.40 2.44 1jumB1 GLN 64 HG3 0.21 -0.02 0.04 -0.04 2.39 2.58 1jumB1 GLN 64 HE21 0.13 -0.07 0.01 -0.04 6.97 7.00 1jumB1 GLN 64 HE22 0.21 0.01 -0.00 -0.04 7.69 7.87 1jumB1 TRP 65 H -0.15 0.54 -0.42 -0.55 7.97 7.39 1jumB1 TRP 65 HA -0.28 -0.00 0.38 -0.75 4.62 3.96 1jumB1 TRP 65 HB2 -1.28 -0.01 0.04 -0.04 3.23 1.94 1jumB1 TRP 65 HB3 -0.57 0.17 0.09 -0.04 3.23 2.88 1jumB1 TRP 65 HD1 -0.21 0.04 -0.01 -0.04 7.22 7.00 1jumB1 TRP 65 HE1 -0.16 -0.00 -0.01 -0.04 10.20 9.99 1jumB1 TRP 65 HE3 -0.06 0.01 0.02 -0.04 7.59 7.52 1jumB1 TRP 65 HZ2 0.02 0.01 0.03 -0.04 7.44 7.45 1jumB1 TRP 65 HZ3 0.11 -0.01 -0.22 -0.04 7.13 6.97 1jumB1 TRP 65 HH2 0.13 0.00 0.04 -0.04 7.19 7.32 1jumB1 LYS 66 H -0.16 0.43 -0.17 -0.55 8.42 7.97 1jumB1 LYS 66 HA -0.63 0.01 0.49 -0.75 4.32 3.44 1jumB1 LYS 66 HB2 -0.14 0.17 0.26 -0.04 1.87 2.12 1jumB1 LYS 66 HB3 -0.17 -0.06 0.04 -0.04 1.79 1.56 1jumB1 LYS 66 HG2 -0.15 -0.06 0.06 -0.04 1.46 1.27 1jumB1 LYS 66 HG3 -0.12 0.03 0.12 -0.04 1.46 1.45 1jumB1 LYS 66 HD2 -0.06 0.09 0.10 -0.04 1.69 1.77 1jumB1 LYS 66 HD3 -0.07 -0.07 0.04 -0.04 1.68 1.54 1jumB1 LYS 66 HE2 -0.02 -0.05 0.01 -0.04 2.99 2.88 1jumB1 LYS 66 HE3 0.01 0.01 0.03 -0.04 2.99 3.00 1jumB1 LYS 67 H -0.13 0.44 -0.11 -0.55 8.42 8.07 1jumB1 LYS 67 HA -0.12 0.04 0.39 -0.75 4.32 3.88 1jumB1 LYS 67 HB2 -0.03 0.09 0.08 -0.04 1.87 1.97 1jumB1 LYS 67 HB3 -0.04 -0.04 0.07 -0.04 1.79 1.74 1jumB1 LYS 67 HG2 -0.06 -0.03 -0.00 -0.04 1.46 1.33 1jumB1 LYS 67 HG3 -0.06 0.16 0.02 -0.04 1.46 1.54 1jumB1 LYS 67 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 1jumB1 LYS 67 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.55 1jumB1 LYS 67 HE2 0.01 -0.01 -0.28 -0.04 2.99 2.67 1jumB1 LYS 67 HE3 0.03 0.03 -0.02 -0.04 2.99 2.99 1jumB1 GLU 68 H -0.21 0.33 -0.42 -0.55 8.60 7.75 1jumB1 GLU 68 HA -0.08 0.17 0.97 -0.75 4.29 4.59 1jumB1 GLU 68 HB2 0.02 0.03 0.00 -0.04 2.09 2.11 1jumB1 GLU 68 HB3 0.02 -0.07 0.10 -0.04 1.99 2.00 1jumB1 GLU 68 HG2 0.02 -0.07 -0.15 -0.04 2.34 2.09 1jumB1 GLU 68 HG3 0.03 0.61 0.13 -0.04 2.34 3.07 1jumB1 GLN 69 H -0.66 0.48 -0.04 -0.55 8.47 7.71 1jumB1 GLN 69 HA -0.58 -0.04 0.30 -0.75 4.36 3.28 1jumB1 GLN 69 HB2 -0.90 -0.07 0.17 -0.04 2.15 1.31 1jumB1 GLN 69 HB3 -2.87 0.08 0.15 -0.04 2.02 -0.66 1jumB1 GLN 69 HG2 -0.80 0.12 0.33 -0.04 2.40 2.00 1jumB1 GLN 69 HG3 -0.47 0.01 -0.14 -0.04 2.39 1.75 1jumB1 GLN 69 HE21 -0.12 -0.07 -0.01 -0.04 6.97 6.73 1jumB1 GLN 69 HE22 -0.30 0.01 0.02 -0.04 7.69 7.38 1jumB1 ILE 70 H -0.20 0.14 -0.86 -0.55 8.25 6.77 1jumB1 ILE 70 HA -0.12 0.16 0.51 -0.75 4.18 3.98 1jumB1 ILE 70 HB -0.07 -0.01 -0.12 -0.04 1.89 1.64 1jumB1 ILE 70 HG12 -0.14 0.08 -0.17 -0.04 1.49 1.22 1jumB1 ILE 70 HG13 -0.10 -0.03 -0.03 -0.04 1.21 1.01 1jumB1 ILE 70 HG23 -0.07 -0.01 -0.02 -0.04 0.93 0.79 1jumB1 ILE 70 HD13 -0.18 -0.01 -0.18 -0.04 0.88 0.47 1jumB1 LYS 71 H -0.08 0.43 0.03 -0.55 8.42 8.24 1jumB1 LYS 71 HA -0.02 -0.01 0.33 -0.75 4.32 3.88 1jumB1 LYS 71 HB2 -0.00 0.19 0.15 -0.04 1.87 2.16 1jumB1 LYS 71 HB3 0.02 -0.07 -0.03 -0.04 1.79 1.68 1jumB1 LYS 71 HG2 0.02 -0.03 0.05 -0.04 1.46 1.46 1jumB1 LYS 71 HG3 0.00 -0.04 0.07 -0.04 1.46 1.45 1jumB1 LYS 71 HD2 -0.03 -0.06 0.03 -0.04 1.69 1.59 1jumB1 LYS 71 HD3 -0.03 0.15 0.18 -0.04 1.68 1.94 1jumB1 LYS 71 HE2 0.00 -0.02 0.04 -0.04 2.99 2.97 1jumB1 LYS 71 HE3 -0.01 -0.03 0.02 -0.04 2.99 2.93 1jumB1 ALA 72 H -0.03 0.15 -0.76 -0.55 8.40 7.22 1jumB1 ALA 72 HA 0.05 -0.00 0.62 -0.75 4.34 4.25 1jumB1 ALA 72 HB3 0.13 -0.02 -0.15 -0.04 1.41 1.33 1jumB1 LYS 73 H 0.02 0.08 0.17 -0.55 8.42 8.14 1jumB1 LYS 73 HA -0.01 0.19 0.46 -0.75 4.32 4.21 1jumB1 LYS 73 HB2 0.01 -0.12 0.20 -0.04 1.87 1.91 1jumB1 LYS 73 HB3 -0.01 -0.02 0.04 -0.04 1.79 1.77 1jumB1 LYS 73 HG2 -0.01 0.00 0.02 -0.04 1.46 1.43 1jumB1 LYS 73 HG3 -0.00 0.17 0.00 -0.04 1.46 1.59 1jumB1 LYS 73 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.64 1jumB1 LYS 73 HD3 -0.01 0.00 0.03 -0.04 1.68 1.67 1jumB1 LYS 73 HE2 0.00 -0.02 0.06 -0.04 2.99 2.99 1jumB1 LYS 73 HE3 0.01 0.16 0.14 -0.04 2.99 3.26 1jumB1 THR 74 H 0.03 -0.01 0.08 -0.55 8.28 7.83 1jumB1 THR 74 HA -0.02 0.31 0.82 -0.75 4.39 4.75 1jumB1 THR 74 HB -0.03 -0.10 0.21 -0.04 4.32 4.37 1jumB1 THR 74 HG23 -0.01 0.05 0.05 -0.04 1.22 1.26 1jumB1 ASN 75 H -0.09 0.21 0.18 -0.55 8.53 8.28 1jumB1 ASN 75 HA 0.11 0.18 0.52 -0.75 4.76 4.82 1jumB1 ASN 75 HB2 -0.37 -0.03 0.11 -0.04 2.88 2.55 1jumB1 ASN 75 HB3 0.06 0.16 0.10 -0.04 2.79 3.08 1jumB1 ASN 75 HD21 0.01 0.04 -0.02 -0.04 7.03 7.01 1jumB1 ASN 75 HD22 0.08 -0.02 0.05 -0.04 7.74 7.81 1jumB1 ARG 76 H 0.08 0.07 -0.10 -0.55 8.46 7.96 1jumB1 ARG 76 HA 0.69 0.15 0.46 -0.75 4.34 4.88 1jumB1 ARG 76 HB2 0.33 0.07 0.10 -0.04 1.90 2.36 1jumB1 ARG 76 HB3 0.23 -0.05 0.04 -0.04 1.80 1.97 1jumB1 ARG 76 HG2 0.48 -0.02 -0.12 -0.04 1.67 1.97 1jumB1 ARG 76 HG3 0.52 0.03 0.06 -0.04 1.67 2.23 1jumB1 ARG 76 HD2 0.29 0.08 0.02 -0.04 3.22 3.57 1jumB1 ARG 76 HD3 0.21 -0.03 -0.02 -0.04 3.22 3.35 1jumB1 GLU 77 H 0.19 0.03 -0.35 -0.55 8.60 7.92 1jumB1 GLU 77 HA 0.22 0.08 0.44 -0.75 4.29 4.27 1jumB1 GLU 77 HB2 0.12 0.20 -0.03 -0.04 2.09 2.34 1jumB1 GLU 77 HB3 0.10 0.03 0.00 -0.04 1.99 2.09 1jumB1 GLU 77 HG2 0.03 0.07 0.02 -0.04 2.34 2.42 1jumB1 GLU 77 HG3 0.08 -0.10 0.06 -0.04 2.34 2.33 1jumB1 LYS 78 H 0.24 0.47 -0.22 -0.55 8.42 8.36 1jumB1 LYS 78 HA 0.41 -0.00 0.30 -0.75 4.32 4.28 1jumB1 LYS 78 HB2 0.26 0.02 0.18 -0.04 1.87 2.29 1jumB1 LYS 78 HB3 0.42 -0.06 0.01 -0.04 1.79 2.12 1jumB1 LYS 78 HG2 0.18 -0.01 0.09 -0.04 1.46 1.67 1jumB1 LYS 78 HG3 0.13 0.23 -0.05 -0.04 1.46 1.73 1jumB1 LYS 78 HD2 0.11 -0.11 -0.01 -0.04 1.69 1.63 1jumB1 LYS 78 HD3 0.17 -0.08 0.02 -0.04 1.68 1.75 1jumB1 LYS 78 HE2 -0.05 -0.13 -0.01 -0.04 2.99 2.76 1jumB1 LYS 78 HE3 -0.09 0.36 0.09 -0.04 2.99 3.30 1jumB1 PHE 79 H 0.49 0.29 -0.63 -0.55 8.34 7.93 1jumB1 PHE 79 HA 0.10 0.00 0.39 -0.75 4.62 4.37 1jumB1 PHE 79 HB2 0.17 0.07 0.12 -0.04 3.15 3.46 1jumB1 PHE 79 HB3 0.16 0.09 0.15 -0.04 3.06 3.42 1jumB1 PHE 79 HD2 -0.04 0.04 0.01 -0.04 7.28 7.24 1jumB1 PHE 79 HE2 0.20 -0.02 -0.03 -0.04 7.38 7.50 1jumB1 PHE 79 HZ -0.31 -0.03 -0.06 -0.04 7.32 6.87 1jumB1 TYR 80 H 0.56 0.36 -0.00 -0.55 8.29 8.66 1jumB1 TYR 80 HA -0.04 -0.01 0.38 -0.75 4.56 4.14 1jumB1 TYR 80 HB2 0.13 0.09 0.17 -0.04 3.06 3.41 1jumB1 TYR 80 HB3 0.08 -0.03 -0.05 -0.04 2.98 2.94 1jumB1 TYR 80 HD2 0.15 0.17 0.11 -0.04 7.15 7.55 1jumB1 TYR 80 HE2 0.15 0.04 -0.02 -0.04 6.85 6.97 1jumB1 LEU 81 H 0.32 0.57 -0.20 -0.55 8.37 8.52 1jumB1 LEU 81 HA 0.19 -0.02 0.37 -0.75 4.35 4.14 1jumB1 LEU 81 HB2 0.28 0.04 -0.01 -0.04 1.64 1.91 1jumB1 LEU 81 HB3 0.53 0.09 0.01 -0.04 1.64 2.23 1jumB1 LEU 81 HG 0.49 -0.01 -0.17 -0.04 1.64 1.91 1jumB1 LEU 81 HD13 0.17 -0.02 -0.03 -0.04 0.93 1.01 1jumB1 LEU 81 HD23 0.18 0.01 -0.13 -0.04 0.89 0.91 1jumB1 TYR 82 H 0.19 0.68 -0.09 -0.55 8.29 8.52 1jumB1 TYR 82 HA -0.77 -0.02 0.38 -0.75 4.56 3.39 1jumB1 TYR 82 HB2 -0.93 0.09 0.15 -0.04 3.06 2.33 1jumB1 TYR 82 HB3 -0.41 0.05 0.16 -0.04 2.98 2.74 1jumB1 TYR 82 HD2 -2.03 0.02 -0.09 -0.04 7.15 5.00 1jumB1 TYR 82 HE2 -0.62 -0.01 -0.06 -0.04 6.85 6.12 1jumB1 ASN 83 H -0.09 0.51 -0.11 -0.55 8.53 8.29 1jumB1 ASN 83 HA -0.16 -0.03 0.37 -0.75 4.76 4.20 1jumB1 ASN 83 HB2 -0.18 0.15 0.12 -0.04 2.88 2.93 1jumB1 ASN 83 HB3 -0.13 -0.05 -0.00 -0.04 2.79 2.56 1jumB1 ASN 83 HD21 -0.98 -0.07 -0.05 -0.04 7.03 5.90 1jumB1 ASN 83 HD22 -0.50 -0.03 -0.02 -0.04 7.74 7.16 1jumB1 GLU 84 H -0.01 0.75 -0.10 -0.55 8.60 8.70 1jumB1 GLU 84 HA -0.03 -0.03 0.37 -0.75 4.29 3.84 1jumB1 GLU 84 HB2 0.09 0.05 0.22 -0.04 2.09 2.40 1jumB1 GLU 84 HB3 0.05 -0.07 -0.05 -0.04 1.99 1.88 1jumB1 GLU 84 HG2 0.06 -0.05 -0.00 -0.04 2.34 2.31 1jumB1 GLU 84 HG3 0.12 0.28 -0.09 -0.04 2.34 2.61 1jumB1 LEU 85 H 0.05 0.80 0.05 -0.55 8.37 8.73 1jumB1 LEU 85 HA 0.05 -0.04 0.40 -0.75 4.35 4.01 1jumB1 LEU 85 HB2 0.25 0.18 0.13 -0.04 1.64 2.16 1jumB1 LEU 85 HB3 0.41 -0.08 -0.07 -0.04 1.64 1.86 1jumB1 LEU 85 HG 0.34 -0.04 -0.04 -0.04 1.64 1.87 1jumB1 LEU 85 HD13 0.13 -0.03 -0.03 -0.04 0.93 0.97 1jumB1 LEU 85 HD23 0.41 0.04 -0.07 -0.04 0.89 1.22 1jumB1 SER 86 H -0.25 0.58 -0.29 -0.55 8.46 7.94 1jumB1 SER 86 HA -0.92 -0.09 0.33 -0.75 4.49 3.06 1jumB1 SER 86 HB2 -0.45 0.33 0.15 -0.04 3.95 3.94 1jumB1 SER 86 HB3 -1.03 -0.06 -0.04 -0.04 3.93 2.75 1jumB1 LEU 87 H -0.27 0.41 -0.30 -0.55 8.37 7.67 1jumB1 LEU 87 HA -0.27 0.02 0.40 -0.75 4.35 3.74 1jumB1 LEU 87 HB2 -0.12 0.17 0.13 -0.04 1.64 1.78 1jumB1 LEU 87 HB3 -0.11 -0.07 -0.02 -0.04 1.64 1.40 1jumB1 LEU 87 HG -0.20 0.05 0.01 -0.04 1.64 1.46 1jumB1 LEU 87 HD13 -0.08 -0.03 -0.16 -0.04 0.93 0.63 1jumB1 LEU 87 HD23 -0.14 -0.01 -0.04 -0.04 0.89 0.66 1jumB1 THR 88 H -0.13 0.27 -0.12 -0.55 8.28 7.75 1jumB1 THR 88 HA -0.07 0.19 0.90 -0.75 4.39 4.66 1jumB1 THR 88 HB -0.02 -0.07 0.11 -0.04 4.32 4.29 1jumB1 THR 88 HG23 -0.03 0.01 0.01 -0.04 1.22 1.17 1jumB1 THR 89 H -0.20 0.39 -0.09 -0.55 8.28 7.83 1jumB1 THR 89 HA -0.01 -0.02 0.29 -0.75 4.39 3.89 1jumB1 THR 89 HB -0.19 0.11 -0.11 -0.04 4.32 4.09 1jumB1 THR 89 HG23 0.20 -0.20 0.15 -0.04 1.22 1.33 1jumB1 GLU 90 H -0.21 -0.03 0.20 -0.55 8.60 8.01 1jumB1 GLU 90 HA -0.11 0.26 0.75 -0.75 4.29 4.43 1jumB1 GLU 90 HB2 -0.18 -0.00 0.10 -0.04 2.09 1.97 1jumB1 GLU 90 HB3 -0.18 0.07 -0.03 -0.04 1.99 1.82 1jumB1 GLU 90 HG2 -1.16 -0.04 -0.17 -0.04 2.34 0.93 1jumB1 GLU 90 HG3 -0.62 -0.02 -0.11 -0.04 2.34 1.55 1jumB1 TYR 91 H -0.05 -0.04 0.09 -0.55 8.29 7.73 1jumB1 TYR 91 HA 0.04 0.19 0.86 -0.75 4.56 4.90 1jumB1 TYR 91 HB2 0.27 -0.01 0.08 -0.04 3.06 3.37 1jumB1 TYR 91 HB3 0.22 0.07 0.01 -0.04 2.98 3.25 1jumB1 TYR 91 HD2 0.20 0.04 -0.09 -0.04 7.15 7.26 1jumB1 TYR 91 HE2 0.09 0.04 -0.06 -0.04 6.85 6.89 1jumB1 TYR 92 H 0.19 0.11 0.08 -0.55 8.29 8.13 1jumB1 TYR 92 HA -0.13 -0.00 0.33 -0.75 4.56 4.00 1jumB1 TYR 92 HB2 -0.08 -0.05 -0.38 -0.04 3.06 2.51 1jumB1 TYR 92 HB3 -0.38 0.09 -0.37 -0.04 2.98 2.28 1jumB1 TYR 92 HD2 -0.85 -0.00 -0.03 -0.04 7.15 6.22 1jumB1 TYR 92 HE2 -0.53 -0.00 -0.07 -0.04 6.85 6.21 1jumB1 TYR 93 H -0.37 0.39 0.36 -0.55 8.29 8.12 1jumB1 TYR 93 HA -0.47 -0.08 0.18 -0.75 4.56 3.44 1jumB1 TYR 93 HB2 -0.29 0.12 0.00 -0.04 3.06 2.85 1jumB1 TYR 93 HB3 -0.26 0.01 -0.07 -0.04 2.98 2.62 1jumB1 TYR 93 HD2 -0.48 0.02 0.05 -0.04 7.15 6.69 1jumB1 TYR 93 HE2 -0.62 -0.04 -0.02 -0.04 6.85 6.13 1jumB1 PRO 94 HA -0.17 0.09 0.39 -0.51 4.44 4.24 1jumB1 PRO 94 HB2 -0.07 -0.08 -0.06 -0.04 2.28 2.02 1jumB1 PRO 94 HB3 -0.08 0.04 -0.02 -0.04 2.02 1.92 1jumB1 PRO 94 HG2 -0.05 0.20 -0.26 -0.04 2.03 1.88 1jumB1 PRO 94 HG3 -0.07 0.13 -0.15 -0.04 2.03 1.89 1jumB1 PRO 94 HD2 -0.08 -0.12 -1.22 -0.04 3.68 2.22 1jumB1 PRO 94 HD3 -0.04 0.20 -0.54 -0.04 3.65 3.22 1jumB1 LEU 95 H -0.16 0.32 -0.15 -0.55 8.37 7.83 1jumB1 LEU 95 HA -0.06 0.13 0.81 -0.75 4.35 4.48 1jumB1 LEU 95 HB2 0.01 -0.13 0.11 -0.04 1.64 1.59 1jumB1 LEU 95 HB3 0.04 0.06 -0.03 -0.04 1.64 1.67 1jumB1 LEU 95 HG -0.06 0.04 0.02 -0.04 1.64 1.60 1jumB1 LEU 95 HD13 -0.22 0.02 -0.01 -0.04 0.93 0.68 1jumB1 LEU 95 HD23 0.08 0.01 -0.02 -0.04 0.89 0.91 1jumB1 GLN 96 H -0.18 0.53 -0.45 -0.55 8.47 7.82 1jumB1 GLN 96 HA -0.31 0.05 0.54 -0.75 4.36 3.89 1jumB1 GLN 96 HB2 -0.25 0.57 0.11 -0.04 2.15 2.55 1jumB1 GLN 96 HB3 -0.19 0.00 0.03 -0.04 2.02 1.82 1jumB1 GLN 96 HG2 -0.14 0.07 0.03 -0.04 2.40 2.32 1jumB1 GLN 96 HG3 -0.18 -0.08 0.02 -0.04 2.39 2.11 1jumB1 GLN 96 HE21 -1.41 -0.07 -0.15 -0.04 6.97 5.30 1jumB1 GLN 96 HE22 -0.74 0.13 -0.18 -0.04 7.69 6.86 1jumB1 ASN 97 H -0.10 0.24 0.07 -0.55 8.53 8.20 1jumB1 ASN 97 HA -0.03 0.10 0.43 -0.75 4.76 4.51 1jumB1 ASN 97 HB2 -0.04 0.08 0.20 -0.04 2.88 3.08 1jumB1 ASN 97 HB3 -0.00 -0.01 -0.09 -0.04 2.79 2.65 1jumB1 ASN 97 HD21 -0.04 0.04 0.08 -0.04 7.03 7.07 1jumB1 ASN 97 HD22 -0.06 0.11 0.12 -0.04 7.74 7.86 1jumB1 ALA 98 H 0.00 0.17 -0.20 -0.55 8.40 7.82 1jumB1 ALA 98 HA 0.02 -0.07 0.30 -0.75 4.34 3.85 1jumB1 ALA 98 HB3 0.10 0.09 -0.10 -0.04 1.41 1.46 1jumB1 ILE 99 H 0.03 0.22 -0.79 -0.55 8.25 7.15 1jumB1 ILE 99 HA 0.22 -0.02 0.21 -0.75 4.18 3.84 1jumB1 ILE 99 HB -0.03 0.18 0.13 -0.04 1.89 2.13 1jumB1 ILE 99 HG12 -0.14 0.21 0.16 -0.04 1.49 1.69 1jumB1 ILE 99 HG13 -0.23 -0.02 0.05 -0.04 1.21 0.97 1jumB1 ILE 99 HG23 0.06 -0.03 -0.16 -0.04 0.93 0.77 1jumB1 ILE 99 HD13 -0.10 -0.04 -0.05 -0.04 0.88 0.64 1jumB1 ILE 100 H 0.02 0.50 -0.02 -0.55 8.25 8.19 1jumB1 ILE 100 HA 0.06 -0.03 0.30 -0.75 4.18 3.76 1jumB1 ILE 100 HB 0.04 0.07 0.14 -0.04 1.89 2.10 1jumB1 ILE 100 HG12 0.03 -0.06 0.06 -0.04 1.49 1.48 1jumB1 ILE 100 HG13 -0.01 0.29 0.20 -0.04 1.21 1.65 1jumB1 ILE 100 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.84 1jumB1 ILE 100 HD13 0.06 -0.01 -0.00 -0.04 0.88 0.88 1jumB1 GLU 101 H 0.04 0.61 -0.22 -0.55 8.60 8.49 1jumB1 GLU 101 HA 0.04 0.02 0.39 -0.75 4.29 3.98 1jumB1 GLU 101 HB2 0.05 0.09 0.10 -0.04 2.09 2.28 1jumB1 GLU 101 HB3 0.06 0.02 0.18 -0.04 1.99 2.21 1jumB1 GLU 101 HG2 0.09 0.01 -0.10 -0.04 2.34 2.29 1jumB1 GLU 101 HG3 0.05 0.05 0.04 -0.04 2.34 2.45 1jumB1 PHE 102 H 0.03 0.70 0.05 -0.55 8.34 8.56 1jumB1 PHE 102 HA -0.37 -0.05 0.34 -0.75 4.62 3.78 1jumB1 PHE 102 HB2 -1.49 -0.09 0.09 -0.04 3.15 1.62 1jumB1 PHE 102 HB3 -0.46 0.23 0.14 -0.04 3.06 2.93 1jumB1 PHE 102 HD2 -1.35 0.05 -0.15 -0.04 7.28 5.79 1jumB1 PHE 102 HE2 -0.55 -0.07 -0.05 -0.04 7.38 6.67 1jumB1 PHE 102 HZ -0.28 -0.02 -0.05 -0.04 7.32 6.93 1jumB1 TYR 103 H 0.16 0.63 -0.32 -0.55 8.29 8.21 1jumB1 TYR 103 HA -0.18 0.02 0.48 -0.75 4.56 4.12 1jumB1 TYR 103 HB2 0.06 -0.01 -0.03 -0.04 3.06 3.04 1jumB1 TYR 103 HB3 -0.01 0.12 0.05 -0.04 2.98 3.10 1jumB1 TYR 103 HD2 -0.01 0.03 -0.21 -0.04 7.15 6.92 1jumB1 TYR 103 HE2 0.04 -0.03 -0.04 -0.04 6.85 6.77 1jumB1 THR 104 H 0.06 0.61 0.02 -0.55 8.28 8.42 1jumB1 THR 104 HA -0.24 0.02 0.59 -0.75 4.39 4.00 1jumB1 THR 104 HB -0.16 -0.05 0.17 -0.04 4.32 4.24 1jumB1 THR 104 HG23 -0.02 0.02 0.06 -0.04 1.22 1.23 1jumB1 GLU 105 H -0.11 0.22 -0.68 -0.55 8.60 7.50 1jumB1 GLU 105 HA -0.02 0.22 0.97 -0.75 4.29 4.71 1jumB1 GLU 105 HB2 0.02 0.05 -0.05 -0.04 2.09 2.07 1jumB1 GLU 105 HB3 0.02 0.01 -0.01 -0.04 1.99 1.97 1jumB1 GLU 105 HG2 -0.18 -0.03 0.15 -0.04 2.34 2.24 1jumB1 GLU 105 HG3 -0.03 0.01 0.08 -0.04 2.34 2.36 1jumB1 TYR 106 H -0.14 0.27 -0.22 -0.55 8.29 7.64 1jumB1 TYR 106 HA -0.22 0.13 0.60 -0.75 4.56 4.32 1jumB1 TYR 106 HB2 -0.92 0.19 0.01 -0.04 3.06 2.30 1jumB1 TYR 106 HB3 -0.39 -0.15 0.14 -0.04 2.98 2.54 1jumB1 TYR 106 HD2 -0.37 -0.07 -0.26 -0.04 7.15 6.41 1jumB1 TYR 106 HE2 0.08 -0.06 -0.03 -0.04 6.85 6.81 1jumB1 TYR 107 H 0.12 0.20 0.00 -0.55 8.29 8.06 1jumB1 TYR 107 HA -0.50 0.02 0.54 -0.75 4.56 3.86 1jumB1 TYR 107 HB2 -0.38 -0.06 0.16 -0.04 3.06 2.73 1jumB1 TYR 107 HB3 -0.65 0.43 0.24 -0.04 2.98 2.96 1jumB1 TYR 107 HD2 -0.06 -0.05 -0.04 -0.04 7.15 6.96 1jumB1 TYR 107 HE2 -0.03 0.02 -0.01 -0.04 6.85 6.80 1jumB1 LYS 108 H -0.42 0.08 -0.40 -0.55 8.42 7.13 1jumB1 LYS 108 HA -0.52 0.15 0.56 -0.75 4.32 3.75 1jumB1 LYS 108 HB2 -0.30 -0.00 -0.02 -0.04 1.87 1.51 1jumB1 LYS 108 HB3 -0.28 0.01 0.16 -0.04 1.79 1.64 1jumB1 LYS 108 HG2 -0.67 0.03 -0.01 -0.04 1.46 0.77 1jumB1 LYS 108 HG3 -1.14 -0.04 -0.05 -0.04 1.46 0.19 1jumB1 LYS 108 HD2 -0.15 0.01 -0.02 -0.04 1.69 1.49 1jumB1 LYS 108 HD3 -0.17 -0.01 0.01 -0.04 1.68 1.48 1jumB1 LYS 108 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1jumB1 LYS 108 HE3 0.21 0.03 -0.00 -0.04 2.99 3.19 1jumB1 THR 109 H -0.19 0.27 -0.72 -0.55 8.28 7.09 1jumB1 THR 109 HA -0.08 0.18 0.77 -0.75 4.39 4.50 1jumB1 THR 109 HB -0.02 -0.14 0.16 -0.04 4.32 4.28 1jumB1 THR 109 HG23 -0.09 0.00 -0.18 -0.04 1.22 0.91 1jumB1 ASN 110 H -0.02 0.11 0.19 -0.55 8.53 8.26 1jumB1 ASN 110 HA -0.02 0.34 1.26 -0.75 4.76 5.59 1jumB1 ASN 110 HB2 -0.02 0.08 0.01 -0.04 2.88 2.91 1jumB1 ASN 110 HB3 -0.00 0.03 0.04 -0.04 2.79 2.82 1jumB1 ASN 110 HD21 0.01 0.03 0.01 -0.04 7.03 7.03 1jumB1 ASN 110 HD22 0.00 0.03 -0.01 -0.04 7.74 7.73 1jumB1 SER 111 H 0.01 0.12 0.10 -0.55 8.46 8.15 1jumB1 SER 111 HA 0.03 0.11 0.41 -0.75 4.49 4.29 1jumB1 SER 111 HB2 0.04 0.04 0.12 -0.04 3.95 4.10 1jumB1 SER 111 HB3 0.05 -0.00 0.06 -0.04 3.93 4.00 1jumB1 ILE 112 H 0.00 -0.05 -1.41 -0.55 8.25 6.24 1jumB1 ILE 112 HA 0.04 0.15 0.52 -0.75 4.18 4.14 1jumB1 ILE 112 HB -0.04 0.02 0.14 -0.04 1.89 1.97 1jumB1 ILE 112 HG12 -0.08 -0.22 -0.21 -0.04 1.49 0.95 1jumB1 ILE 112 HG13 -0.23 0.23 -0.03 -0.04 1.21 1.15 1jumB1 ILE 112 HG23 -0.14 0.01 -0.12 -0.04 0.93 0.64 1jumB1 ILE 112 HD13 -0.17 -0.02 -0.16 -0.04 0.88 0.49 1jumB1 ASN 113 H 0.05 0.28 0.14 -0.55 8.53 8.46 1jumB1 ASN 113 HA 0.14 -0.01 0.45 -0.75 4.76 4.59 1jumB1 ASN 113 HB2 0.06 0.06 0.10 -0.04 2.88 3.06 1jumB1 ASN 113 HB3 0.08 0.02 0.09 -0.04 2.79 2.95 1jumB1 ASN 113 HD21 0.06 0.14 0.14 -0.04 7.03 7.33 1jumB1 ASN 113 HD22 0.04 -0.01 0.18 -0.04 7.74 7.90 1jumB1 GLU 114 H 0.04 0.34 -0.27 -0.55 8.60 8.17 1jumB1 GLU 114 HA 0.04 0.08 0.35 -0.75 4.29 4.00 1jumB1 GLU 114 HB2 0.03 -0.04 -0.01 -0.04 2.09 2.03 1jumB1 GLU 114 HB3 0.03 0.01 -0.01 -0.04 1.99 1.98 1jumB1 GLU 114 HG2 0.03 -0.06 0.04 -0.04 2.34 2.31 1jumB1 GLU 114 HG3 0.02 -0.00 -0.08 -0.04 2.34 2.24 1jumB1 LYS 115 H 0.06 0.32 -0.49 -0.55 8.42 7.76 1jumB1 LYS 115 HA 0.04 0.19 0.92 -0.75 4.32 4.71 1jumB1 LYS 115 HB2 0.06 0.08 0.04 -0.04 1.87 2.02 1jumB1 LYS 115 HB3 0.03 -0.03 0.10 -0.04 1.79 1.84 1jumB1 LYS 115 HG2 0.04 0.02 -0.09 -0.04 1.46 1.40 1jumB1 LYS 115 HG3 0.04 -0.03 0.02 -0.04 1.46 1.45 1jumB1 LYS 115 HD2 0.03 0.15 -0.39 -0.04 1.69 1.43 1jumB1 LYS 115 HD3 0.03 -0.04 -0.11 -0.04 1.68 1.51 1jumB1 LYS 115 HE2 0.02 -0.01 0.02 -0.04 2.99 2.98 1jumB1 LYS 115 HE3 0.01 0.01 -0.02 -0.04 2.99 2.96 1jumB1 MET 116 H 0.10 0.81 0.20 -0.55 8.47 9.03 1jumB1 MET 116 HA 0.11 0.07 0.48 -0.75 4.52 4.42 1jumB1 MET 116 HB2 0.20 0.18 -0.01 -0.04 2.15 2.48 1jumB1 MET 116 HB3 0.15 -0.05 0.07 -0.04 2.03 2.17 1jumB1 MET 116 HG2 0.24 0.02 -0.06 -0.04 2.63 2.79 1jumB1 MET 116 HG3 0.14 -0.03 -0.03 -0.04 2.56 2.61 1jumB1 MET 116 HE3 0.16 -0.01 -0.06 -0.04 2.10 2.15 1jumB1 ASN 117 H 0.09 0.33 0.04 -0.55 8.53 8.45 1jumB1 ASN 117 HA 0.08 0.00 0.28 -0.75 4.76 4.37 1jumB1 ASN 117 HB2 0.06 0.24 0.05 -0.04 2.88 3.18 1jumB1 ASN 117 HB3 0.05 0.00 -0.03 -0.04 2.79 2.77 1jumB1 ASN 117 HD21 0.05 -0.00 0.00 -0.04 7.03 7.04 1jumB1 ASN 117 HD22 0.05 0.01 -0.01 -0.04 7.74 7.75 1jumB1 LYS 118 H 0.05 0.09 -1.08 -0.55 8.42 6.93 1jumB1 LYS 118 HA 0.03 0.06 0.43 -0.75 4.32 4.09 1jumB1 LYS 118 HB2 0.02 -0.03 0.09 -0.04 1.87 1.91 1jumB1 LYS 118 HB3 0.03 0.08 0.12 -0.04 1.79 1.98 1jumB1 LYS 118 HG2 0.02 0.73 0.30 -0.04 1.46 2.47 1jumB1 LYS 118 HG3 0.01 -0.09 -0.18 -0.04 1.46 1.17 1jumB1 LYS 118 HD2 0.01 -0.03 0.05 -0.04 1.69 1.67 1jumB1 LYS 118 HD3 0.02 -0.07 0.16 -0.04 1.68 1.75 1jumB1 LYS 118 HE2 -0.00 0.03 0.07 -0.04 2.99 3.05 1jumB1 LYS 118 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.93 1jumB1 LEU 119 H 0.04 0.58 0.08 -0.55 8.37 8.52 1jumB1 LEU 119 HA 0.01 0.03 0.55 -0.75 4.35 4.18 1jumB1 LEU 119 HB2 0.02 0.14 0.25 -0.04 1.64 2.01 1jumB1 LEU 119 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 1jumB1 LEU 119 HG -0.02 0.02 0.05 -0.04 1.64 1.66 1jumB1 LEU 119 HD13 -0.06 0.02 0.03 -0.04 0.93 0.88 1jumB1 LEU 119 HD23 -0.05 -0.02 -0.02 -0.04 0.89 0.76 1jumB1 GLU 120 H 0.08 0.56 -0.19 -0.55 8.60 8.50 1jumB1 GLU 120 HA 0.25 0.05 0.50 -0.75 4.29 4.34 1jumB1 GLU 120 HB2 0.11 0.01 -0.17 -0.04 2.09 2.00 1jumB1 GLU 120 HB3 0.10 0.05 -0.05 -0.04 1.99 2.06 1jumB1 GLU 120 HG2 0.24 -0.04 0.08 -0.04 2.34 2.57 1jumB1 GLU 120 HG3 0.20 0.01 -0.03 -0.04 2.34 2.49 1jumB1 ASN 121 H 0.07 0.40 -0.43 -0.55 8.53 8.02 1jumB1 ASN 121 HA 0.06 0.09 0.70 -0.75 4.76 4.86 1jumB1 ASN 121 HB2 0.03 0.21 0.17 -0.04 2.88 3.25 1jumB1 ASN 121 HB3 0.01 -0.04 -0.03 -0.04 2.79 2.69 1jumB1 ASN 121 HD21 0.03 -0.07 -0.03 -0.04 7.03 6.92 1jumB1 ASN 121 HD22 0.03 0.06 -0.03 -0.04 7.74 7.76 1jumB1 LYS 122 H 0.06 0.22 -0.25 -0.55 8.42 7.89 1jumB1 LYS 122 HA 0.02 0.07 0.47 -0.75 4.32 4.12 1jumB1 LYS 122 HB2 0.01 0.09 0.15 -0.04 1.87 2.07 1jumB1 LYS 122 HB3 0.01 0.10 0.14 -0.04 1.79 2.00 1jumB1 LYS 122 HG2 -0.01 0.01 -0.08 -0.04 1.46 1.35 1jumB1 LYS 122 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.43 1jumB1 LYS 122 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 1jumB1 LYS 122 HD3 -0.03 0.00 -0.12 -0.04 1.68 1.50 1jumB1 LYS 122 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 1jumB1 LYS 122 HE3 -0.03 -0.04 0.01 -0.04 2.99 2.89 1jumB1 TYR 123 H 0.16 0.33 -0.20 -0.55 8.29 8.03 1jumB1 TYR 123 HA -0.03 0.06 0.39 -0.75 4.56 4.22 1jumB1 TYR 123 HB2 -0.10 0.08 0.14 -0.04 3.06 3.14 1jumB1 TYR 123 HB3 0.02 -0.01 0.18 -0.04 2.98 3.12 1jumB1 TYR 123 HD2 0.05 -0.02 0.00 -0.04 7.15 7.15 1jumB1 TYR 123 HE2 0.19 0.00 -0.07 -0.04 6.85 6.93 1jumB1 ILE 124 H 0.07 0.47 -0.11 -0.55 8.25 8.12 1jumB1 ILE 124 HA -0.06 0.06 0.32 -0.75 4.18 3.75 1jumB1 ILE 124 HB -0.06 0.01 -0.11 -0.04 1.89 1.68 1jumB1 ILE 124 HG12 0.14 -0.13 -0.12 -0.04 1.49 1.35 1jumB1 ILE 124 HG13 0.07 -0.02 -0.05 -0.04 1.21 1.17 1jumB1 ILE 124 HG23 -0.05 0.12 0.12 -0.04 0.93 1.08 1jumB1 ILE 124 HD13 0.06 0.05 -0.11 -0.04 0.88 0.84 1jumB1 ASP 125 H 0.06 0.27 -1.24 -0.55 8.40 6.94 1jumB1 ASP 125 HA 0.09 -0.01 0.44 -0.75 4.63 4.40 1jumB1 ASP 125 HB2 0.01 0.33 0.16 -0.04 2.71 3.16 1jumB1 ASP 125 HB3 0.02 0.27 0.15 -0.04 2.70 3.09 1jumB1 ALA 126 H -0.05 0.43 -0.03 -0.55 8.40 8.21 1jumB1 ALA 126 HA -0.10 0.04 0.35 -0.75 4.34 3.88 1jumB1 ALA 126 HB3 -0.66 0.03 0.08 -0.04 1.41 0.82 1jumB1 TYR 127 H 0.05 0.24 -0.55 -0.55 8.29 7.48 1jumB1 TYR 127 HA -0.17 0.09 0.51 -0.75 4.56 4.24 1jumB1 TYR 127 HB2 0.13 0.15 0.06 -0.04 3.06 3.35 1jumB1 TYR 127 HB3 0.47 -0.05 -0.03 -0.04 2.98 3.33 1jumB1 TYR 127 HD2 0.08 0.01 -0.03 -0.04 7.15 7.16 1jumB1 TYR 127 HE2 0.15 0.03 -0.07 -0.04 6.85 6.92 1jumB1 HIS 128 H 0.28 0.40 -0.08 -0.55 8.41 8.46 1jumB1 HIS 128 HA 0.23 -0.02 0.36 -0.75 4.63 4.44 1jumB1 HIS 128 HB2 0.09 0.12 0.25 -0.04 3.26 3.68 1jumB1 HIS 128 HB3 0.08 0.05 0.15 -0.04 3.20 3.43 1jumB1 HIS 128 HD2 0.07 0.04 0.00 -0.04 6.97 7.03 1jumB1 HIS 128 HE1 0.05 0.01 -0.02 -0.04 7.75 7.75 1jumB1 VAL 129 H 0.16 0.43 -0.20 -0.55 8.24 8.08 1jumB1 VAL 129 HA 0.14 0.01 0.44 -0.75 4.13 3.97 1jumB1 VAL 129 HB 0.07 0.09 -0.03 -0.04 2.12 2.21 1jumB1 VAL 129 HG13 0.07 -0.01 0.01 -0.04 0.97 1.00 1jumB1 VAL 129 HG23 0.08 0.04 0.03 -0.04 0.95 1.06 1jumB1 ILE 130 H 0.02 0.37 -0.12 -0.55 8.25 7.97 1jumB1 ILE 130 HA 0.09 0.02 0.41 -0.75 4.18 3.95 1jumB1 ILE 130 HB -0.25 0.03 0.11 -0.04 1.89 1.74 1jumB1 ILE 130 HG12 0.15 -0.05 0.04 -0.04 1.49 1.59 1jumB1 ILE 130 HG13 -0.02 0.29 0.20 -0.04 1.21 1.64 1jumB1 ILE 130 HG23 0.10 -0.02 -0.07 -0.04 0.93 0.89 1jumB1 ILE 130 HD13 -0.12 -0.03 -0.11 -0.04 0.88 0.58 1jumB1 PHE 131 H 0.11 0.46 -0.47 -0.55 8.34 7.89 1jumB1 PHE 131 HA 0.64 0.10 0.58 -0.75 4.62 5.19 1jumB1 PHE 131 HB2 0.01 0.11 0.09 -0.04 3.15 3.33 1jumB1 PHE 131 HB3 0.02 -0.10 -0.07 -0.04 3.06 2.87 1jumB1 PHE 131 HD2 -0.37 0.03 -0.16 -0.04 7.28 6.75 1jumB1 PHE 131 HE2 -0.47 -0.01 -0.11 -0.04 7.38 6.74 1jumB1 PHE 131 HZ -0.42 -0.00 -0.10 -0.04 7.32 6.76 1jumB1 LYS 132 H 0.20 0.66 0.09 -0.55 8.42 8.82 1jumB1 LYS 132 HA 0.13 0.00 0.42 -0.75 4.32 4.11 1jumB1 LYS 132 HB2 0.06 0.03 0.16 -0.04 1.87 2.08 1jumB1 LYS 132 HB3 0.12 -0.02 0.28 -0.04 1.79 2.13 1jumB1 LYS 132 HG2 0.10 -0.01 -0.01 -0.04 1.46 1.50 1jumB1 LYS 132 HG3 0.07 -0.00 -0.22 -0.04 1.46 1.26 1jumB1 LYS 132 HD2 0.06 -0.03 0.07 -0.04 1.69 1.76 1jumB1 LYS 132 HD3 0.06 -0.02 0.05 -0.04 1.68 1.73 1jumB1 LYS 132 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 1jumB1 LYS 132 HE3 0.05 0.00 0.02 -0.04 2.99 3.02 1jumB1 GLU 133 H 0.10 0.75 0.01 -0.55 8.60 8.91 1jumB1 GLU 133 HA -0.00 -0.00 0.39 -0.75 4.29 3.92 1jumB1 GLU 133 HB2 0.03 0.23 0.15 -0.04 2.09 2.46 1jumB1 GLU 133 HB3 -0.02 0.00 0.01 -0.04 1.99 1.93 1jumB1 GLU 133 HG2 -0.03 0.03 -0.01 -0.04 2.34 2.29 1jumB1 GLU 133 HG3 -0.05 -0.07 0.05 -0.04 2.34 2.23 1jumB1 GLY 134 H 0.07 0.33 -0.48 -0.55 8.43 7.80 1jumB1 GLY 134 HA2 -0.81 -0.14 0.32 -0.51 4.01 2.87 1jumB1 GLY 134 HA3 -1.22 0.12 0.23 -0.51 4.01 2.63 1jumB1 ASN 135 H 0.08 0.45 -0.43 -0.55 8.53 8.09 1jumB1 ASN 135 HA 0.03 0.33 0.60 -0.75 4.76 4.96 1jumB1 ASN 135 HB2 0.07 0.20 0.30 -0.04 2.88 3.41 1jumB1 ASN 135 HB3 0.05 -0.06 0.08 -0.04 2.79 2.82 1jumB1 ASN 135 HD21 0.13 -0.04 0.06 -0.04 7.03 7.14 1jumB1 ASN 135 HD22 0.11 -0.03 0.13 -0.04 7.74 7.92 1jumB1 LEU 136 H -0.02 0.36 0.13 -0.55 8.37 8.30 1jumB1 LEU 136 HA -0.02 -0.00 0.44 -0.75 4.35 4.00 1jumB1 LEU 136 HB2 -0.04 0.05 0.27 -0.04 1.64 1.89 1jumB1 LEU 136 HB3 -0.03 -0.03 0.04 -0.04 1.64 1.58 1jumB1 LEU 136 HG -0.00 -0.02 0.06 -0.04 1.64 1.63 1jumB1 LEU 136 HD13 0.02 0.09 0.05 -0.04 0.93 1.05 1jumB1 LEU 136 HD23 0.01 -0.03 -0.02 -0.04 0.89 0.81 1jumB1 ASN 137 H -0.14 1.07 0.05 -0.55 8.53 8.97 1jumB1 ASN 137 HA -0.10 0.00 0.37 -0.75 4.76 4.27 1jumB1 ASN 137 HB2 -0.21 0.15 -0.09 -0.04 2.88 2.69 1jumB1 ASN 137 HB3 -0.33 -0.18 -0.01 -0.04 2.79 2.23 1jumB1 ASN 137 HD21 -0.08 0.00 0.04 -0.04 7.03 6.95 1jumB1 ASN 137 HD22 -0.09 0.02 0.02 -0.04 7.74 7.66 1jumB1 GLY 138 H -0.17 0.45 -0.53 -0.55 8.43 7.63 1jumB1 GLY 138 HA2 -0.08 0.09 0.37 -0.51 4.01 3.87 1jumB1 GLY 138 HA3 -0.09 0.07 0.64 -0.51 4.01 4.12 1jumB1 GLU 139 H -0.39 0.06 -0.24 -0.55 8.60 7.48 1jumB1 GLU 139 HA -0.13 0.05 0.36 -0.75 4.29 3.81 1jumB1 GLU 139 HB2 -1.36 0.01 0.03 -0.04 2.09 0.72 1jumB1 GLU 139 HB3 -0.32 -0.06 0.12 -0.04 1.99 1.69 1jumB1 GLU 139 HG2 -0.21 0.07 0.03 -0.04 2.34 2.19 1jumB1 GLU 139 HG3 -0.40 0.07 -0.00 -0.04 2.34 1.97 1jumB1 TRP 140 H -0.27 0.40 -0.44 -0.55 7.97 7.12 1jumB1 TRP 140 HA -0.00 0.08 0.29 -0.75 4.62 4.24 1jumB1 TRP 140 HB2 -0.01 -0.04 -0.04 -0.04 3.23 3.09 1jumB1 TRP 140 HB3 0.01 0.27 0.05 -0.04 3.23 3.51 1jumB1 TRP 140 HD1 0.03 -0.05 -0.72 -0.04 7.22 6.43 1jumB1 TRP 140 HE1 0.14 0.33 0.04 -0.04 10.20 10.67 1jumB1 TRP 140 HE3 0.04 0.18 -0.13 -0.04 7.59 7.64 1jumB1 TRP 140 HZ2 -0.08 0.44 0.09 -0.04 7.44 7.85 1jumB1 TRP 140 HZ3 0.07 -0.09 -0.07 -0.04 7.13 7.01 1jumB1 TRP 140 HH2 -0.05 0.10 -0.30 -0.04 7.19 6.89 1jumB1 SER 141 H 0.24 0.28 0.05 -0.55 8.46 8.49 1jumB1 SER 141 HA 0.18 0.15 0.87 -0.75 4.49 4.94 1jumB1 SER 141 HB2 0.08 0.05 -0.08 -0.04 3.95 3.95 1jumB1 SER 141 HB3 0.06 0.00 0.13 -0.04 3.93 4.08 1jumB1 ILE 142 H 0.16 0.31 0.06 -0.55 8.25 8.22 1jumB1 ILE 142 HA -0.08 0.21 0.85 -0.75 4.18 4.40 1jumB1 ILE 142 HB 0.01 0.00 0.03 -0.04 1.89 1.89 1jumB1 ILE 142 HG12 0.08 -0.05 -0.45 -0.04 1.49 1.03 1jumB1 ILE 142 HG13 -0.24 0.01 -0.14 -0.04 1.21 0.81 1jumB1 ILE 142 HG23 -0.28 -0.05 -0.14 -0.04 0.93 0.42 1jumB1 ILE 142 HD13 -0.52 0.06 -0.12 -0.04 0.88 0.25 1jumB1 ASN 143 H -0.06 0.19 0.12 -0.55 8.53 8.24 1jumB1 ASN 143 HA -0.01 0.23 0.75 -0.75 4.76 4.98 1jumB1 ASN 143 HB2 -0.03 0.01 -0.02 -0.04 2.88 2.80 1jumB1 ASN 143 HB3 -0.01 0.06 0.09 -0.04 2.79 2.89 1jumB1 ASN 143 HD21 -0.02 0.07 0.00 -0.04 7.03 7.04 1jumB1 ASN 143 HD22 -0.01 0.02 -0.00 -0.04 7.74 7.71 1jumB1 ASP 144 H -0.08 0.10 0.04 -0.55 8.40 7.91 1jumB1 ASP 144 HA -0.04 0.24 0.65 -0.75 4.63 4.73 1jumB1 ASP 144 HB2 -0.08 -0.13 0.21 -0.04 2.71 2.67 1jumB1 ASP 144 HB3 -0.05 0.10 0.10 -0.04 2.70 2.81 1jumB1 VAL 145 H -0.08 0.32 -0.69 -0.55 8.24 7.24 1jumB1 VAL 145 HA -0.21 0.02 0.21 -0.75 4.13 3.40 1jumB1 VAL 145 HB -0.12 0.01 0.02 -0.04 2.12 1.99 1jumB1 VAL 145 HG13 -0.35 0.02 -0.20 -0.04 0.97 0.40 1jumB1 VAL 145 HG23 0.01 0.05 -0.09 -0.04 0.95 0.88 1jumB1 ASN 146 H -0.05 0.15 -0.25 -0.55 8.53 7.83 1jumB1 ASN 146 HA 0.10 0.06 0.42 -0.75 4.76 4.57 1jumB1 ASN 146 HB2 0.11 0.01 0.09 -0.04 2.88 3.05 1jumB1 ASN 146 HB3 0.05 0.03 0.00 -0.04 2.79 2.83 1jumB1 ASN 146 HD21 0.08 0.03 -0.01 -0.04 7.03 7.09 1jumB1 ASN 146 HD22 0.07 -0.00 -0.11 -0.04 7.74 7.66 1jumB1 ALA 147 H -0.05 0.63 -0.01 -0.55 8.40 8.43 1jumB1 ALA 147 HA -0.02 0.05 0.46 -0.75 4.34 4.07 1jumB1 ALA 147 HB3 -0.06 -0.02 0.11 -0.04 1.41 1.41 1jumB1 VAL 148 H -0.16 0.25 -0.18 -0.55 8.24 7.60 1jumB1 VAL 148 HA -0.13 0.01 0.31 -0.75 4.13 3.57 1jumB1 VAL 148 HB -0.54 0.09 -0.04 -0.04 2.12 1.59 1jumB1 VAL 148 HG13 -0.71 0.01 -0.13 -0.04 0.97 0.11 1jumB1 VAL 148 HG23 -0.28 0.01 -0.13 -0.04 0.95 0.50 1jumB1 SER 149 H -0.11 0.70 -0.27 -0.55 8.46 8.23 1jumB1 SER 149 HA 0.10 -0.03 0.35 -0.75 4.49 4.16 1jumB1 SER 149 HB2 0.12 0.10 0.12 -0.04 3.95 4.25 1jumB1 SER 149 HB3 0.22 0.09 0.04 -0.04 3.93 4.24 1jumB1 LYS 150 H -0.01 0.47 -0.12 -0.55 8.42 8.21 1jumB1 LYS 150 HA -0.05 -0.03 0.39 -0.75 4.32 3.88 1jumB1 LYS 150 HB2 -0.01 0.24 0.26 -0.04 1.87 2.32 1jumB1 LYS 150 HB3 -0.00 -0.06 -0.02 -0.04 1.79 1.66 1jumB1 LYS 150 HG2 0.02 -0.05 0.06 -0.04 1.46 1.45 1jumB1 LYS 150 HG3 0.03 0.07 0.12 -0.04 1.46 1.64 1jumB1 LYS 150 HD2 0.02 0.01 0.02 -0.04 1.69 1.70 1jumB1 LYS 150 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1jumB1 LYS 150 HE2 0.04 -0.03 -0.02 -0.04 2.99 2.94 1jumB1 LYS 150 HE3 0.05 0.02 -0.00 -0.04 2.99 3.01 1jumB1 ILE 151 H -0.04 0.50 -0.15 -0.55 8.25 8.01 1jumB1 ILE 151 HA -0.01 0.02 0.39 -0.75 4.18 3.83 1jumB1 ILE 151 HB 0.04 0.05 0.11 -0.04 1.89 2.05 1jumB1 ILE 151 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.42 1jumB1 ILE 151 HG13 -0.02 0.14 -0.07 -0.04 1.21 1.22 1jumB1 ILE 151 HG23 0.13 -0.01 -0.18 -0.04 0.93 0.83 1jumB1 ILE 151 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.75 1jumB1 ALA 152 H -0.09 0.79 0.02 -0.55 8.40 8.58 1jumB1 ALA 152 HA -0.35 -0.02 0.42 -0.75 4.34 3.64 1jumB1 ALA 152 HB3 -0.32 0.01 0.07 -0.04 1.41 1.13 1jumB1 ALA 153 H -0.39 0.75 -0.09 -0.55 8.40 8.12 1jumB1 ALA 153 HA -0.19 -0.01 0.30 -0.75 4.34 3.69 1jumB1 ALA 153 HB3 -0.42 0.02 0.03 -0.04 1.41 1.00 1jumB1 ASN 154 H -0.09 0.41 -0.40 -0.55 8.53 7.90 1jumB1 ASN 154 HA 0.10 0.11 0.82 -0.75 4.76 5.03 1jumB1 ASN 154 HB2 0.00 0.13 0.13 -0.04 2.88 3.11 1jumB1 ASN 154 HB3 0.04 -0.05 -0.02 -0.04 2.79 2.72 1jumB1 ASN 154 HD21 0.09 -0.08 -0.02 -0.04 7.03 6.98 1jumB1 ASN 154 HD22 0.03 0.04 -0.01 -0.04 7.74 7.75 1jumB1 ALA 155 H -0.08 0.61 0.08 -0.55 8.40 8.46 1jumB1 ALA 155 HA -0.07 0.03 0.46 -0.75 4.34 4.00 1jumB1 ALA 155 HB3 -0.09 0.01 0.12 -0.04 1.41 1.41 1jumB1 VAL 156 H -0.21 0.69 -0.09 -0.55 8.24 8.08 1jumB1 VAL 156 HA -0.40 -0.01 0.31 -0.75 4.13 3.27 1jumB1 VAL 156 HB -0.00 0.12 0.04 -0.04 2.12 2.23 1jumB1 VAL 156 HG13 -0.06 -0.01 -0.12 -0.04 0.97 0.74 1jumB1 VAL 156 HG23 -0.13 0.01 0.01 -0.04 0.95 0.80 1jumB1 ASN 157 H 0.02 0.33 -0.39 -0.55 8.53 7.94 1jumB1 ASN 157 HA 0.04 0.03 0.42 -0.75 4.76 4.50 1jumB1 ASN 157 HB2 0.35 0.20 0.19 -0.04 2.88 3.58 1jumB1 ASN 157 HB3 0.11 0.05 0.10 -0.04 2.79 3.01 1jumB1 ASN 157 HD21 -0.07 -0.04 -0.01 -0.04 7.03 6.87 1jumB1 ASN 157 HD22 0.20 -0.00 -0.01 -0.04 7.74 7.88 1jumB1 GLY 158 H -0.08 0.45 -0.49 -0.55 8.43 7.76 1jumB1 GLY 158 HA2 -0.25 0.00 0.50 -0.51 4.01 3.75 1jumB1 GLY 158 HA3 0.04 0.06 0.34 -0.51 4.01 3.95 1jumB1 ILE 159 H -0.18 0.47 0.00 -0.55 8.25 7.99 1jumB1 ILE 159 HA -0.07 0.00 0.21 -0.75 4.18 3.57 1jumB1 ILE 159 HB -0.27 0.09 0.10 -0.04 1.89 1.77 1jumB1 ILE 159 HG12 -0.16 -0.03 -0.03 -0.04 1.49 1.22 1jumB1 ILE 159 HG13 -0.30 0.11 0.03 -0.04 1.21 1.00 1jumB1 ILE 159 HG23 -0.13 -0.01 -0.15 -0.04 0.93 0.59 1jumB1 ILE 159 HD13 -0.63 -0.02 -0.09 -0.04 0.88 0.10 1jumB1 VAL 160 H -0.20 0.54 -0.24 -0.55 8.24 7.79 1jumB1 VAL 160 HA -0.18 0.01 0.31 -0.75 4.13 3.51 1jumB1 VAL 160 HB -0.24 0.01 0.04 -0.04 2.12 1.89 1jumB1 VAL 160 HG13 -0.38 -0.01 -0.14 -0.04 0.97 0.40 1jumB1 VAL 160 HG23 -0.40 0.10 -0.03 -0.04 0.95 0.58 1jumB1 THR 161 H -0.29 0.41 -0.28 -0.55 8.28 7.57 1jumB1 THR 161 HA -0.22 0.07 0.57 -0.75 4.39 4.06 1jumB1 THR 161 HB -0.83 0.13 0.24 -0.04 4.32 3.81 1jumB1 THR 161 HG23 -0.50 -0.04 -0.11 -0.04 1.22 0.53 1jumB1 PHE 162 H -0.42 0.86 0.09 -0.55 8.34 8.32 1jumB1 PHE 162 HA -0.01 0.14 0.69 -0.75 4.62 4.68 1jumB1 PHE 162 HB2 -0.04 0.04 0.05 -0.04 3.15 3.16 1jumB1 PHE 162 HB3 -0.02 -0.05 0.19 -0.04 3.06 3.13 1jumB1 PHE 162 HD2 -0.03 0.01 -0.03 -0.04 7.28 7.19 1jumB1 PHE 162 HE2 -0.03 -0.03 -0.01 -0.04 7.38 7.27 1jumB1 PHE 162 HZ -0.03 -0.04 -0.02 -0.04 7.32 7.20 1jumB1 THR 163 H -0.00 0.22 -0.71 -0.55 8.28 7.24 1jumB1 THR 163 HA 0.04 0.12 0.69 -0.75 4.39 4.49 1jumB1 THR 163 HB -0.02 -0.16 0.12 -0.04 4.32 4.22 1jumB1 THR 163 HG23 0.01 -0.04 -0.15 -0.04 1.22 1.00 1jumB1 HIS 164 H 0.08 0.28 0.01 -0.55 8.41 8.24 1jumB1 HIS 164 HA -0.05 0.03 0.48 -0.75 4.63 4.34 1jumB1 HIS 164 HB2 -0.08 0.15 0.26 -0.04 3.26 3.55 1jumB1 HIS 164 HB3 -0.04 -0.01 0.30 -0.04 3.20 3.40 1jumB1 HIS 164 HD2 -0.03 -0.04 -0.02 -0.04 6.97 6.84 1jumB1 HIS 164 HE1 -0.06 0.04 0.02 -0.04 7.75 7.70 1jumB1 GLU 165 H -0.12 0.25 0.41 -0.55 8.60 8.59 1jumB1 GLU 165 HA -0.07 0.01 0.35 -0.75 4.29 3.82 1jumB1 GLU 165 HB2 -0.00 -0.08 0.03 -0.04 2.09 1.99 1jumB1 GLU 165 HB3 0.02 0.20 0.29 -0.04 1.99 2.46 1jumB1 GLU 165 HG2 0.03 -0.01 -0.22 -0.04 2.34 2.09 1jumB1 GLU 165 HG3 0.03 -0.07 -0.97 -0.04 2.34 1.29 1jumB1 GLN 166 H -0.05 0.43 0.25 -0.55 8.47 8.55 1jumB1 GLN 166 HA -0.03 0.12 0.77 -0.75 4.36 4.46 1jumB1 GLN 166 HB2 -0.02 -0.08 0.10 -0.04 2.15 2.10 1jumB1 GLN 166 HB3 -0.02 0.02 0.06 -0.04 2.02 2.05 1jumB1 GLN 166 HG2 -0.03 0.32 0.26 -0.04 2.40 2.91 1jumB1 GLN 166 HG3 -0.03 -0.05 -0.06 -0.04 2.39 2.21 1jumB1 GLN 166 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1jumB1 GLN 166 HE22 -0.01 -0.07 -0.02 -0.04 7.69 7.54 1jumB1 ASN 167 H -0.03 0.12 0.17 -0.55 8.53 8.25 1jumB1 ASN 167 HA -0.04 0.05 0.41 -0.75 4.76 4.42 1jumB1 ASN 167 HB2 -0.02 0.11 0.19 -0.04 2.88 3.12 1jumB1 ASN 167 HB3 -0.02 -0.01 0.20 -0.04 2.79 2.92 1jumB1 ASN 167 HD21 -0.02 0.04 0.02 -0.04 7.03 7.04 1jumB1 ASN 167 HD22 -0.02 0.09 0.07 -0.04 7.74 7.84 1jumB1 ILE 168 H -0.06 0.18 0.19 -0.55 8.25 8.01 1jumB1 ILE 168 HA -0.07 0.18 0.38 -0.75 4.18 3.91 1jumB1 ILE 168 HB -0.07 0.06 0.16 -0.04 1.89 2.01 1jumB1 ILE 168 HG12 -0.05 0.05 0.02 -0.04 1.49 1.47 1jumB1 ILE 168 HG13 -0.04 -0.06 -0.01 -0.04 1.21 1.06 1jumB1 ILE 168 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.76 1jumB1 ILE 168 HD13 -0.08 0.02 0.06 -0.04 0.88 0.85 1jumB1 ASN 169 H -0.03 0.02 -0.46 -0.55 8.53 7.52 1jumB1 ASN 169 HA -0.01 0.19 0.72 -0.75 4.76 4.90 1jumB1 ASN 169 HB2 -0.01 -0.04 0.06 -0.04 2.88 2.85 1jumB1 ASN 169 HB3 -0.00 0.03 -0.07 -0.04 2.79 2.70 1jumB1 ASN 169 HD21 -0.00 0.04 -0.02 -0.04 7.03 7.01 1jumB1 ASN 169 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.67 1jumB1 GLU 170 H -0.02 0.39 -0.03 -0.55 8.60 8.40 1jumB1 GLU 170 HA -0.00 0.06 0.47 -0.75 4.29 4.06 1jumB1 GLU 170 HB2 -0.01 -0.06 0.12 -0.04 2.09 2.11 1jumB1 GLU 170 HB3 -0.02 0.15 0.03 -0.04 1.99 2.11 1jumB1 GLU 170 HG2 0.00 -0.05 0.06 -0.04 2.34 2.31 1jumB1 GLU 170 HG3 0.00 -0.00 0.06 -0.04 2.34 2.36 1jumB1 ARG 171 H -0.03 0.30 -0.37 -0.55 8.46 7.81 1jumB1 ARG 171 HA -0.03 0.06 0.38 -0.75 4.34 3.99 1jumB1 ARG 171 HB2 -0.05 0.10 0.06 -0.04 1.90 1.97 1jumB1 ARG 171 HB3 -0.06 0.05 -0.02 -0.04 1.80 1.73 1jumB1 ARG 171 HG2 -0.05 -0.02 -0.08 -0.04 1.67 1.49 1jumB1 ARG 171 HG3 -0.07 0.02 -0.03 -0.04 1.67 1.55 1jumB1 ARG 171 HD2 -0.04 -0.08 -0.04 -0.04 3.22 3.02 1jumB1 ARG 171 HD3 -0.06 0.10 -0.02 -0.04 3.22 3.20 1jumB1 ILE 172 H -0.02 0.30 -0.17 -0.55 8.25 7.80 1jumB1 ILE 172 HA -0.01 0.06 0.30 -0.75 4.18 3.78 1jumB1 ILE 172 HB 0.01 0.06 0.04 -0.04 1.89 1.96 1jumB1 ILE 172 HG12 -0.02 0.25 0.29 -0.04 1.49 1.97 1jumB1 ILE 172 HG13 -0.01 -0.06 0.06 -0.04 1.21 1.17 1jumB1 ILE 172 HG23 0.02 -0.01 0.00 -0.04 0.93 0.90 1jumB1 ILE 172 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.80 1jumB1 LYS 173 H 0.01 0.32 -0.45 -0.55 8.42 7.75 1jumB1 LYS 173 HA 0.04 0.03 0.41 -0.75 4.32 4.05 1jumB1 LYS 173 HB2 0.01 0.04 0.20 -0.04 1.87 2.09 1jumB1 LYS 173 HB3 0.03 -0.02 -0.02 -0.04 1.79 1.73 1jumB1 LYS 173 HG2 0.02 0.04 0.01 -0.04 1.46 1.49 1jumB1 LYS 173 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 1jumB1 LYS 173 HD2 0.03 -0.01 -0.02 -0.04 1.69 1.65 1jumB1 LYS 173 HD3 0.04 -0.02 0.03 -0.04 1.68 1.69 1jumB1 LYS 173 HE2 0.03 -0.01 -0.22 -0.04 2.99 2.75 1jumB1 LYS 173 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.91 1jumB1 LEU 174 H 0.01 0.81 0.07 -0.55 8.37 8.72 1jumB1 LEU 174 HA 0.04 -0.05 0.36 -0.75 4.35 3.95 1jumB1 LEU 174 HB2 -0.00 0.12 0.27 -0.04 1.64 1.99 1jumB1 LEU 174 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.54 1jumB1 LEU 174 HG 0.01 0.08 0.05 -0.04 1.64 1.73 1jumB1 LEU 174 HD13 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1jumB1 LEU 174 HD23 0.02 -0.03 0.02 -0.04 0.89 0.87 1jumB1 MET 175 H 0.00 0.98 -0.08 -0.55 8.47 8.83 1jumB1 MET 175 HA 0.02 -0.06 0.34 -0.75 4.52 4.06 1jumB1 MET 175 HB2 -0.06 0.02 -0.01 -0.04 2.15 2.07 1jumB1 MET 175 HB3 -0.01 0.09 0.01 -0.04 2.03 2.09 1jumB1 MET 175 HG2 -0.07 0.10 -0.31 -0.04 2.63 2.31 1jumB1 MET 175 HG3 -0.01 -0.08 -0.29 -0.04 2.56 2.14 1jumB1 MET 175 HE3 -0.19 0.07 -0.06 -0.04 2.10 1.88 1jumB1 ASN 176 H 0.07 0.59 -0.37 -0.55 8.53 8.27 1jumB1 ASN 176 HA 0.13 -0.01 0.62 -0.75 4.76 4.75 1jumB1 ASN 176 HB2 0.10 0.19 0.19 -0.04 2.88 3.32 1jumB1 ASN 176 HB3 0.20 -0.10 0.02 -0.04 2.79 2.87 1jumB1 ASN 176 HD21 0.08 -0.09 -0.03 -0.04 7.03 6.95 1jumB1 ASN 176 HD22 0.08 -0.02 -0.05 -0.04 7.74 7.71 1jumB1 LYS 177 H 0.10 0.60 0.00 -0.55 8.42 8.57 1jumB1 LYS 177 HA 0.10 0.04 0.57 -0.75 4.32 4.28 1jumB1 LYS 177 HB2 0.07 0.02 0.08 -0.04 1.87 2.01 1jumB1 LYS 177 HB3 0.09 0.10 0.11 -0.04 1.79 2.05 1jumB1 LYS 177 HG2 0.06 -0.01 0.01 -0.04 1.46 1.48 1jumB1 LYS 177 HG3 0.07 -0.04 -0.01 -0.04 1.46 1.43 1jumB1 LYS 177 HD2 0.07 -0.04 0.12 -0.04 1.69 1.79 1jumB1 LYS 177 HD3 0.06 0.02 0.03 -0.04 1.68 1.75 1jumB1 LYS 177 HE2 0.05 0.00 0.01 -0.04 2.99 3.01 1jumB1 LYS 177 HE3 0.04 0.00 0.01 -0.04 2.99 3.00 1jumB1 PHE 178 H 0.19 0.50 -0.19 -0.55 8.34 8.29 1jumB1 PHE 178 HA 0.04 0.02 0.42 -0.75 4.62 4.35 1jumB1 PHE 178 HB2 -0.01 0.01 0.04 -0.04 3.15 3.15 1jumB1 PHE 178 HB3 -0.05 0.22 0.18 -0.04 3.06 3.37 1jumB1 PHE 178 HD2 -0.07 0.05 -0.07 -0.04 7.28 7.15 1jumB1 PHE 178 HE2 -0.16 0.00 -0.07 -0.04 7.38 7.10 1jumB1 PHE 178 HZ -0.44 -0.02 -0.05 -0.04 7.32 6.76 1jumB1 SER 179 H 0.10 0.70 0.07 -0.55 8.46 8.78 1jumB1 SER 179 HA -0.21 -0.03 0.28 -0.75 4.49 3.78 1jumB1 SER 179 HB2 -0.53 0.09 0.07 -0.04 3.95 3.53 1jumB1 SER 179 HB3 -0.72 -0.08 0.02 -0.04 3.93 3.10 1jumB1 GLN 180 H -0.04 0.21 -1.02 -0.55 8.47 7.07 1jumB1 GLN 180 HA 0.07 0.03 0.52 -0.75 4.36 4.22 1jumB1 GLN 180 HB2 0.17 0.23 0.14 -0.04 2.15 2.66 1jumB1 GLN 180 HB3 0.07 0.08 0.15 -0.04 2.02 2.28 1jumB1 GLN 180 HG2 0.12 -0.04 -0.06 -0.04 2.40 2.38 1jumB1 GLN 180 HG3 0.29 -0.03 0.02 -0.04 2.39 2.62 1jumB1 GLN 180 HE21 0.07 -0.02 -0.01 -0.04 6.97 6.97 1jumB1 GLN 180 HE22 0.08 -0.01 -0.04 -0.04 7.69 7.67 1jumB1 ILE 181 H -0.03 0.65 0.17 -0.55 8.25 8.49 1jumB1 ILE 181 HA -0.02 -0.01 0.37 -0.75 4.18 3.77 1jumB1 ILE 181 HB -0.12 0.02 0.12 -0.04 1.89 1.87 1jumB1 ILE 181 HG12 0.01 0.71 0.32 -0.04 1.49 2.50 1jumB1 ILE 181 HG13 0.05 -0.10 0.01 -0.04 1.21 1.13 1jumB1 ILE 181 HG23 -0.01 -0.02 -0.04 -0.04 0.93 0.81 1jumB1 ILE 181 HD13 0.03 -0.04 0.04 -0.04 0.88 0.87 1jumB1 PHE 182 H -0.20 0.65 -0.39 -0.55 8.34 7.84 1jumB1 PHE 182 HA -0.24 0.02 0.41 -0.75 4.62 4.06 1jumB1 PHE 182 HB2 -0.98 0.03 -0.04 -0.04 3.15 2.12 1jumB1 PHE 182 HB3 -0.23 0.07 0.00 -0.04 3.06 2.86 1jumB1 PHE 182 HD2 -0.16 0.03 -0.14 -0.04 7.28 6.97 1jumB1 PHE 182 HE2 -0.15 -0.02 -0.10 -0.04 7.38 7.07 1jumB1 PHE 182 HZ -0.20 -0.02 -0.03 -0.04 7.32 7.02 1jumB1 LEU 183 H 0.07 0.53 0.02 -0.55 8.37 8.44 1jumB1 LEU 183 HA -0.26 -0.02 0.43 -0.75 4.35 3.74 1jumB1 LEU 183 HB2 0.08 0.14 0.19 -0.04 1.64 2.01 1jumB1 LEU 183 HB3 0.06 -0.05 0.06 -0.04 1.64 1.67 1jumB1 LEU 183 HG 0.19 0.02 0.13 -0.04 1.64 1.94 1jumB1 LEU 183 HD13 0.29 -0.01 0.06 -0.04 0.93 1.22 1jumB1 LEU 183 HD23 -0.38 -0.03 0.03 -0.04 0.89 0.47 1jumB1 ASN 184 H -0.06 0.45 -0.54 -0.55 8.53 7.84 1jumB1 ASN 184 HA -0.02 0.05 0.52 -0.75 4.76 4.56 1jumB1 ASN 184 HB2 -0.02 0.23 0.10 -0.04 2.88 3.14 1jumB1 ASN 184 HB3 -0.04 0.01 -0.04 -0.04 2.79 2.67 1jumB1 ASN 184 HD21 0.02 -0.04 -0.01 -0.04 7.03 6.96 1jumB1 ASN 184 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.65 1jumB1 GLY 185 H -0.19 0.40 -0.06 -0.55 8.43 8.03 1jumB1 GLY 185 HA2 -0.13 0.02 0.40 -0.51 4.01 3.79 1jumB1 GLY 185 HA3 -0.22 -0.01 0.34 -0.51 4.01 3.61 1jumB1 LEU 186 H -0.29 0.23 -0.71 -0.55 8.37 7.05 1jumB1 LEU 186 HA -0.30 0.03 0.56 -0.75 4.35 3.89 1jumB1 LEU 186 HB2 -0.37 0.19 0.08 -0.04 1.64 1.50 1jumB1 LEU 186 HB3 -0.39 -0.07 -0.05 -0.04 1.64 1.09 1jumB1 LEU 186 HG -0.78 0.17 -0.05 -0.04 1.64 0.94 1jumB1 LEU 186 HD13 -0.73 -0.03 -0.08 -0.04 0.93 0.04 1jumB1 LEU 186 HD23 -0.52 -0.02 -0.04 -0.04 0.89 0.27 1jumB1 SER 187 H -0.09 0.37 -0.17 -0.55 8.46 8.01 1jumB1 SER 187 HA -0.02 0.20 0.79 -0.75 4.49 4.71 1jumB1 SER 187 HB2 0.05 -0.03 0.10 -0.04 3.95 4.03 1jumB1 SER 187 HB3 0.09 -0.03 0.03 -0.04 3.93 3.97