============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 12 1.000 41.396 17.096 39.597 -99.200 -91.000 PHE 19 1.000 47.470 24.960 54.312 -99.200 -91.000 TYR 30 0.840 38.850 10.787 50.353 -99.200 -91.000 TYR 40 0.840 45.873 15.392 51.906 -99.200 -91.000 TYR 46 0.840 42.560 27.047 41.123 -99.200 -91.000 TYR 49 0.840 35.348 20.064 38.626 -99.200 -91.000 TYR 59 0.840 21.147 23.558 34.006 -99.200 -91.000 TYR 63 0.840 28.446 22.516 45.802 -99.200 -91.000 PHE 76 1.000 28.928 26.316 39.951 -99.200 -91.000 TRP 84 1.040 38.314 32.067 37.070 -99.200 -91.000 TRP6 84 1.020 37.044 30.155 36.537 -99.200 -91.000 TRP 97 1.040 38.165 16.117 57.708 -99.200 -91.000 TRP6 97 1.020 38.213 18.078 56.345 -99.200 -91.000 PHE 100 1.000 32.302 12.125 50.481 -99.200 -91.000 TYR 109 0.840 20.613 31.629 31.926 -99.200 -91.000 HIS 115 0.900 28.063 27.756 30.355 -99.200 -91.000 HIS 120 0.900 38.281 30.389 46.202 -99.200 -91.000 TRP 127 1.040 43.638 21.629 57.146 -99.200 -91.000 TRP6 127 1.020 44.509 20.089 55.554 -99.200 -91.000 TRP 129 1.040 35.055 22.939 50.390 -99.200 -91.000 TRP6 129 1.020 35.640 22.204 48.188 -99.200 -91.000 PHE 134 1.000 30.155 20.274 39.954 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cdpA1 SER 1 HA -0.02 -0.02 0.13 -0.75 4.49 3.83 2cdpA1 SER 1 HB2 -0.04 0.03 0.06 -0.04 3.95 3.96 2cdpA1 SER 1 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.90 2cdpA1 THR 2 H -0.03 0.19 0.09 -0.55 8.28 7.98 2cdpA1 THR 2 HA -0.06 -0.04 0.50 -0.75 4.39 4.03 2cdpA1 THR 2 HB -0.02 0.01 0.07 -0.04 4.32 4.34 2cdpA1 THR 2 HG23 -0.02 -0.01 -0.06 -0.04 1.22 1.09 2cdpA1 ALA 3 H -0.04 0.09 0.27 -0.55 8.40 8.17 2cdpA1 ALA 3 HA 0.03 0.13 0.63 -0.75 4.34 4.38 2cdpA1 ALA 3 HB3 0.08 0.04 -0.12 -0.04 1.41 1.37 2cdpA1 SER 4 H 0.06 0.29 0.15 -0.55 8.46 8.41 2cdpA1 SER 4 HA 0.08 0.27 0.85 -0.75 4.49 4.93 2cdpA1 SER 4 HB2 0.01 0.02 -0.09 -0.04 3.95 3.85 2cdpA1 SER 4 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95 2cdpA1 ILE 5 H 0.02 0.58 0.25 -0.55 8.25 8.56 2cdpA1 ILE 5 HA -0.03 0.18 1.01 -0.75 4.18 4.58 2cdpA1 ILE 5 HB -0.09 -0.07 0.17 -0.04 1.89 1.86 2cdpA1 ILE 5 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.43 2cdpA1 ILE 5 HG13 0.05 -0.12 -0.30 -0.04 1.21 0.80 2cdpA1 ILE 5 HG23 -0.08 0.02 -0.08 -0.04 0.93 0.75 2cdpA1 ILE 5 HD13 -0.21 0.02 -0.05 -0.04 0.88 0.60 2cdpA1 ALA 6 H -0.08 0.22 0.17 -0.55 8.40 8.16 2cdpA1 ALA 6 HA -0.17 0.16 0.95 -0.75 4.34 4.52 2cdpA1 ALA 6 HB3 -0.08 0.00 0.02 -0.04 1.41 1.31 2cdpA1 VAL 7 H -0.48 0.93 0.40 -0.55 8.24 8.53 2cdpA1 VAL 7 HA -0.26 0.20 1.06 -0.75 4.13 4.38 2cdpA1 VAL 7 HB -1.85 -0.06 0.04 -0.04 2.12 0.20 2cdpA1 VAL 7 HG13 -0.29 0.01 -0.19 -0.04 0.97 0.47 2cdpA1 VAL 7 HG23 -0.38 0.02 -0.27 -0.04 0.95 0.27 2cdpA1 GLU 8 H -0.10 0.20 0.12 -0.55 8.60 8.27 2cdpA1 GLU 8 HA -0.06 0.14 0.89 -0.75 4.29 4.50 2cdpA1 GLU 8 HB2 -0.02 0.01 0.17 -0.04 2.09 2.21 2cdpA1 GLU 8 HB3 -0.01 0.01 0.09 -0.04 1.99 2.04 2cdpA1 GLU 8 HG2 -0.06 -0.02 -0.00 -0.04 2.34 2.21 2cdpA1 GLU 8 HG3 -0.04 0.03 0.04 -0.04 2.34 2.34 2cdpA1 ALA 9 H 0.07 0.55 0.41 -0.55 8.40 8.88 2cdpA1 ALA 9 HA 0.33 0.03 0.15 -0.75 4.34 4.09 2cdpA1 ALA 9 HB3 0.28 0.02 -0.13 -0.04 1.41 1.55 2cdpA1 GLU 10 H 0.13 0.17 -0.26 -0.55 8.60 8.10 2cdpA1 GLU 10 HA 0.25 0.08 0.34 -0.75 4.29 4.21 2cdpA1 GLU 10 HB2 0.02 0.01 0.04 -0.04 2.09 2.12 2cdpA1 GLU 10 HB3 0.10 0.00 -0.10 -0.04 1.99 1.96 2cdpA1 GLU 10 HG2 -0.00 0.04 -0.18 -0.04 2.34 2.15 2cdpA1 GLU 10 HG3 -0.00 -0.01 -0.06 -0.04 2.34 2.23 2cdpA1 ASN 11 H 0.17 0.56 -0.62 -0.55 8.53 8.09 2cdpA1 ASN 11 HA -0.17 0.16 0.53 -0.75 4.76 4.53 2cdpA1 ASN 11 HB2 0.07 0.13 0.15 -0.04 2.88 3.20 2cdpA1 ASN 11 HB3 0.03 -0.03 0.20 -0.04 2.79 2.95 2cdpA1 ASN 11 HD21 -0.02 -0.00 0.02 -0.04 7.03 6.98 2cdpA1 ASN 11 HD22 -0.01 -0.05 0.08 -0.04 7.74 7.72 2cdpA1 PHE 12 H -0.18 0.17 -0.54 -0.55 8.34 7.24 2cdpA1 PHE 12 HA -0.53 0.03 0.44 -0.75 4.62 3.80 2cdpA1 PHE 12 HB2 -0.35 -0.02 0.15 -0.04 3.15 2.89 2cdpA1 PHE 12 HB3 -0.48 0.01 0.06 -0.04 3.06 2.60 2cdpA1 PHE 12 HD2 0.03 0.08 -0.29 -0.04 7.28 7.06 2cdpA1 PHE 12 HE2 0.03 -0.04 -0.13 -0.04 7.38 7.20 2cdpA1 PHE 12 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 2cdpA1 ASN 13 H -0.03 0.64 0.43 -0.55 8.53 9.03 2cdpA1 ASN 13 HA 0.05 0.21 0.92 -0.75 4.76 5.19 2cdpA1 ASN 13 HB2 0.06 -0.02 0.11 -0.04 2.88 3.00 2cdpA1 ASN 13 HB3 0.06 0.00 0.11 -0.04 2.79 2.92 2cdpA1 ASN 13 HD21 0.12 -0.02 -0.36 -0.04 7.03 6.73 2cdpA1 ASN 13 HD22 0.10 0.00 -0.07 -0.04 7.74 7.73 2cdpA1 ALA 14 H 0.12 0.34 0.22 -0.55 8.40 8.53 2cdpA1 ALA 14 HA 0.13 0.16 0.55 -0.75 4.34 4.43 2cdpA1 ALA 14 HB3 0.08 0.03 -0.06 -0.04 1.41 1.43 2cdpA1 VAL 15 H -0.15 0.28 0.24 -0.55 8.24 8.07 2cdpA1 VAL 15 HA -0.46 0.24 0.96 -0.75 4.13 4.11 2cdpA1 VAL 15 HB -0.50 0.04 0.15 -0.04 2.12 1.78 2cdpA1 VAL 15 HG13 -1.36 -0.02 -0.07 -0.04 0.97 -0.52 2cdpA1 VAL 15 HG23 -0.37 0.03 0.03 -0.04 0.95 0.59 2cdpA1 GLY 16 H -0.89 0.56 0.40 -0.55 8.43 7.95 2cdpA1 GLY 16 HA2 -0.35 0.15 0.73 -0.51 4.01 4.03 2cdpA1 GLY 16 HA3 -0.91 0.01 0.28 -0.51 4.01 2.87 2cdpA1 GLY 17 H -0.14 0.21 0.14 -0.55 8.43 8.09 2cdpA1 GLY 17 HA2 -0.03 0.11 0.31 -0.51 4.01 3.88 2cdpA1 GLY 17 HA3 -0.15 0.13 0.68 -0.51 4.01 4.16 2cdpA1 THR 18 H -0.01 0.15 0.11 -0.55 8.28 7.99 2cdpA1 THR 18 HA -0.03 0.15 0.57 -0.75 4.39 4.32 2cdpA1 THR 18 HB -0.03 0.00 0.02 -0.04 4.32 4.28 2cdpA1 THR 18 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 2cdpA1 PHE 19 H 0.06 0.03 0.02 -0.55 8.34 7.90 2cdpA1 PHE 19 HA -0.13 -0.00 0.27 -0.75 4.62 4.00 2cdpA1 PHE 19 HB2 -0.22 0.11 0.14 -0.04 3.15 3.14 2cdpA1 PHE 19 HB3 -0.28 -0.01 0.07 -0.04 3.06 2.79 2cdpA1 PHE 19 HD2 -0.27 -0.02 -0.26 -0.04 7.28 6.70 2cdpA1 PHE 19 HE2 -0.18 -0.01 -0.05 -0.04 7.38 7.10 2cdpA1 PHE 19 HZ -0.08 -0.04 -0.03 -0.04 7.32 7.13 2cdpA1 SER 20 H -0.70 0.10 0.17 -0.55 8.46 7.48 2cdpA1 SER 20 HA -0.12 0.09 0.47 -0.75 4.49 4.18 2cdpA1 SER 20 HB2 -0.29 -0.02 0.24 -0.04 3.95 3.83 2cdpA1 SER 20 HB3 -0.14 -0.02 0.09 -0.04 3.93 3.83 2cdpA1 ASP 21 H -0.00 0.25 0.25 -0.55 8.40 8.35 2cdpA1 ASP 21 HA 0.22 0.20 0.85 -0.75 4.63 5.15 2cdpA1 ASP 21 HB2 0.37 -0.06 0.11 -0.04 2.71 3.09 2cdpA1 ASP 21 HB3 0.15 0.03 -0.10 -0.04 2.70 2.74 2cdpA1 GLY 22 H -0.02 0.07 -0.02 -0.55 8.43 7.91 2cdpA1 GLY 22 HA2 -0.03 0.03 0.26 -0.51 4.01 3.75 2cdpA1 GLY 22 HA3 -0.01 0.07 0.32 -0.51 4.01 3.88 2cdpA1 GLN 23 H -0.10 -0.00 -0.37 -0.55 8.47 7.45 2cdpA1 GLN 23 HA -0.16 0.16 0.73 -0.75 4.36 4.34 2cdpA1 GLN 23 HB2 -0.21 0.26 -0.06 -0.04 2.15 2.11 2cdpA1 GLN 23 HB3 -0.25 -0.15 0.08 -0.04 2.02 1.66 2cdpA1 GLN 23 HG2 -0.46 0.07 -0.18 -0.04 2.40 1.79 2cdpA1 GLN 23 HG3 -1.07 -0.05 -0.07 -0.04 2.39 1.16 2cdpA1 GLN 23 HE21 -0.27 -0.00 -0.03 -0.04 6.97 6.63 2cdpA1 GLN 23 HE22 -0.44 -0.05 -0.01 -0.04 7.69 7.15 2cdpA1 ALA 24 H -0.10 0.08 0.13 -0.55 8.40 7.97 2cdpA1 ALA 24 HA -0.05 0.10 0.48 -0.75 4.34 4.11 2cdpA1 ALA 24 HB3 -0.03 -0.01 0.11 -0.04 1.41 1.44 2cdpA1 GLN 25 H -0.08 0.04 -0.05 -0.55 8.47 7.84 2cdpA1 GLN 25 HA -0.07 0.25 0.81 -0.75 4.36 4.59 2cdpA1 GLN 25 HB2 -0.03 -0.01 0.07 -0.04 2.15 2.14 2cdpA1 GLN 25 HB3 -0.08 0.02 0.09 -0.04 2.02 2.01 2cdpA1 GLN 25 HG2 -0.01 -0.10 -0.26 -0.04 2.40 1.98 2cdpA1 GLN 25 HG3 0.04 0.00 -0.01 -0.04 2.39 2.39 2cdpA1 GLN 25 HE21 -0.02 0.01 0.07 -0.04 6.97 6.99 2cdpA1 GLN 25 HE22 -0.02 -0.03 0.05 -0.04 7.69 7.65 2cdpA1 PRO 26 HA -0.11 0.07 0.39 -0.51 4.44 4.28 2cdpA1 PRO 26 HB2 -0.25 0.00 -0.30 -0.04 2.28 1.69 2cdpA1 PRO 26 HB3 -0.15 0.10 -0.08 -0.04 2.02 1.84 2cdpA1 PRO 26 HG2 -0.19 -0.03 -0.07 -0.04 2.03 1.69 2cdpA1 PRO 26 HG3 -0.12 0.12 0.03 -0.04 2.03 2.03 2cdpA1 PRO 26 HD2 -0.16 0.07 0.09 -0.04 3.68 3.63 2cdpA1 PRO 26 HD3 -0.10 0.18 0.19 -0.04 3.65 3.88 2cdpA1 VAL 27 H -0.18 0.21 -0.27 -0.55 8.24 7.45 2cdpA1 VAL 27 HA -0.09 0.29 0.63 -0.75 4.13 4.21 2cdpA1 VAL 27 HB -0.37 -0.08 0.01 -0.04 2.12 1.64 2cdpA1 VAL 27 HG13 -0.07 0.02 -0.13 -0.04 0.97 0.75 2cdpA1 VAL 27 HG23 -0.26 -0.01 -0.15 -0.04 0.95 0.50 2cdpA1 SER 28 H 0.08 0.57 0.19 -0.55 8.46 8.75 2cdpA1 SER 28 HA 0.08 0.17 0.86 -0.75 4.49 4.84 2cdpA1 SER 28 HB2 0.16 -0.05 -0.14 -0.04 3.95 3.88 2cdpA1 SER 28 HB3 0.05 0.03 0.05 -0.04 3.93 4.02 2cdpA1 VAL 29 H 0.16 0.20 0.21 -0.55 8.24 8.26 2cdpA1 VAL 29 HA 0.28 0.34 1.08 -0.75 4.13 5.07 2cdpA1 VAL 29 HB 0.14 -0.04 0.13 -0.04 2.12 2.31 2cdpA1 VAL 29 HG13 0.11 0.00 -0.04 -0.04 0.97 1.00 2cdpA1 VAL 29 HG23 0.26 0.01 -0.09 -0.04 0.95 1.08 2cdpA1 TYR 30 H 0.33 0.72 0.38 -0.55 8.29 9.17 2cdpA1 TYR 30 HA 0.08 0.13 0.52 -0.75 4.56 4.54 2cdpA1 TYR 30 HB2 0.09 0.01 0.12 -0.04 3.06 3.24 2cdpA1 TYR 30 HB3 0.12 0.01 -0.23 -0.04 2.98 2.84 2cdpA1 TYR 30 HD2 0.12 0.07 -0.24 -0.04 7.15 7.06 2cdpA1 TYR 30 HE2 0.19 0.01 -0.30 -0.04 6.85 6.71 2cdpA1 THR 31 H 0.10 0.25 0.18 -0.55 8.28 8.26 2cdpA1 THR 31 HA -0.20 0.46 0.93 -0.75 4.39 4.82 2cdpA1 THR 31 HB 0.01 -0.03 -0.02 -0.04 4.32 4.24 2cdpA1 THR 31 HG23 -0.01 -0.02 -0.39 -0.04 1.22 0.75 2cdpA1 VAL 32 H -0.08 0.71 0.17 -0.55 8.24 8.48 2cdpA1 VAL 32 HA 0.06 0.06 0.60 -0.75 4.13 4.09 2cdpA1 VAL 32 HB 0.15 0.05 -0.15 -0.04 2.12 2.13 2cdpA1 VAL 32 HG13 0.12 0.02 -0.05 -0.04 0.97 1.01 2cdpA1 VAL 32 HG23 0.10 -0.00 0.00 -0.04 0.95 1.01 2cdpA1 ASN 33 H 0.05 0.17 0.10 -0.55 8.53 8.30 2cdpA1 ASN 33 HA 0.04 0.05 0.35 -0.75 4.76 4.44 2cdpA1 ASN 33 HB2 0.09 0.16 -0.18 -0.04 2.88 2.91 2cdpA1 ASN 33 HB3 0.05 0.04 0.20 -0.04 2.79 3.04 2cdpA1 ASN 33 HD21 0.03 -0.00 -0.05 -0.04 7.03 6.97 2cdpA1 ASN 33 HD22 0.06 0.09 -0.07 -0.04 7.74 7.78 2cdpA1 GLY 34 H 0.02 0.04 -0.28 -0.55 8.43 7.66 2cdpA1 GLY 34 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 2cdpA1 GLY 34 HA3 0.01 0.12 0.46 -0.51 4.01 4.09 2cdpA1 ASN 35 H 0.03 0.57 -0.48 -0.55 8.53 8.11 2cdpA1 ASN 35 HA -0.04 0.08 0.71 -0.75 4.76 4.76 2cdpA1 ASN 35 HB2 0.15 0.09 0.15 -0.04 2.88 3.23 2cdpA1 ASN 35 HB3 -0.12 -0.03 -0.01 -0.04 2.79 2.60 2cdpA1 ASN 35 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.97 2cdpA1 ASN 35 HD22 -0.02 -0.00 -0.03 -0.04 7.74 7.64 2cdpA1 THR 36 H -0.06 0.16 0.23 -0.55 8.28 8.06 2cdpA1 THR 36 HA -0.10 0.23 1.01 -0.75 4.39 4.78 2cdpA1 THR 36 HB -0.02 -0.05 0.17 -0.04 4.32 4.37 2cdpA1 THR 36 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 2cdpA1 ALA 37 H -0.08 0.73 0.44 -0.55 8.40 8.94 2cdpA1 ALA 37 HA 0.04 0.23 0.96 -0.75 4.34 4.81 2cdpA1 ALA 37 HB3 -0.03 -0.03 -0.30 -0.04 1.41 1.01 2cdpA1 ILE 38 H 0.29 0.51 0.31 -0.55 8.25 8.81 2cdpA1 ILE 38 HA 0.33 0.40 1.17 -0.75 4.18 5.32 2cdpA1 ILE 38 HB 0.21 0.06 0.07 -0.04 1.89 2.19 2cdpA1 ILE 38 HG12 0.38 0.07 0.15 -0.04 1.49 2.06 2cdpA1 ILE 38 HG13 0.39 -0.09 -0.01 -0.04 1.21 1.46 2cdpA1 ILE 38 HG23 0.42 -0.00 -0.23 -0.04 0.93 1.07 2cdpA1 ILE 38 HD13 0.43 0.02 -0.09 -0.04 0.88 1.20 2cdpA1 ASN 39 H 0.23 0.60 0.20 -0.55 8.53 9.02 2cdpA1 ASN 39 HA 0.10 0.15 0.62 -0.75 4.76 4.88 2cdpA1 ASN 39 HB2 -0.35 -0.12 0.13 -0.04 2.88 2.49 2cdpA1 ASN 39 HB3 -0.08 0.08 -0.17 -0.04 2.79 2.58 2cdpA1 ASN 39 HD21 -0.36 0.05 -0.15 -0.04 7.03 6.52 2cdpA1 ASN 39 HD22 -0.85 -0.02 -0.11 -0.04 7.74 6.72 2cdpA1 TYR 40 H -0.34 0.13 0.08 -0.55 8.29 7.61 2cdpA1 TYR 40 HA 0.18 0.03 0.26 -0.75 4.56 4.28 2cdpA1 TYR 40 HB2 -0.05 0.03 0.07 -0.04 3.06 3.07 2cdpA1 TYR 40 HB3 -0.04 0.10 0.22 -0.04 2.98 3.21 2cdpA1 TYR 40 HD2 0.07 -0.03 -0.13 -0.04 7.15 7.02 2cdpA1 TYR 40 HE2 -0.02 0.04 -0.04 -0.04 6.85 6.79 2cdpA1 VAL 41 H -0.14 0.04 -0.24 -0.55 8.24 7.36 2cdpA1 VAL 41 HA -0.33 0.23 0.89 -0.75 4.13 4.16 2cdpA1 VAL 41 HB -0.76 -0.00 0.23 -0.04 2.12 1.54 2cdpA1 VAL 41 HG13 -1.26 0.01 -0.12 -0.04 0.97 -0.45 2cdpA1 VAL 41 HG23 -0.25 -0.03 -0.15 -0.04 0.95 0.48 2cdpA1 ASN 42 H -0.42 0.24 0.18 -0.55 8.53 7.99 2cdpA1 ASN 42 HA -0.75 0.14 0.92 -0.75 4.76 4.32 2cdpA1 ASN 42 HB2 -0.49 -0.05 0.07 -0.04 2.88 2.37 2cdpA1 ASN 42 HB3 -1.27 0.10 0.23 -0.04 2.79 1.81 2cdpA1 ASN 42 HD21 -3.62 -0.07 -0.16 -0.04 7.03 3.13 2cdpA1 ASN 42 HD22 -2.83 0.22 -0.11 -0.04 7.74 4.98 2cdpA1 GLN 43 H -0.53 0.48 0.18 -0.55 8.47 8.05 2cdpA1 GLN 43 HA -0.23 0.08 0.43 -0.75 4.36 3.89 2cdpA1 GLN 43 HB2 -0.18 0.35 -0.01 -0.04 2.15 2.27 2cdpA1 GLN 43 HB3 -0.13 -0.14 0.10 -0.04 2.02 1.81 2cdpA1 GLN 43 HG2 -0.05 -0.08 -0.16 -0.04 2.40 2.07 2cdpA1 GLN 43 HG3 -0.09 0.22 -0.04 -0.04 2.39 2.44 2cdpA1 GLN 43 HE21 -0.00 -0.10 0.03 -0.04 6.97 6.85 2cdpA1 GLN 43 HE22 -0.02 0.54 0.16 -0.04 7.69 8.33 2cdpA1 GLY 44 H -0.19 0.70 0.38 -0.55 8.43 8.77 2cdpA1 GLY 44 HA2 0.27 0.01 0.36 -0.51 4.01 4.14 2cdpA1 GLY 44 HA3 0.06 0.04 0.54 -0.51 4.01 4.13 2cdpA1 ASP 45 H -0.16 0.43 -0.33 -0.55 8.40 7.80 2cdpA1 ASP 45 HA -0.12 0.14 0.82 -0.75 4.63 4.71 2cdpA1 ASP 45 HB2 -0.30 -0.00 0.18 -0.04 2.71 2.55 2cdpA1 ASP 45 HB3 -0.26 0.05 0.16 -0.04 2.70 2.61 2cdpA1 TYR 46 H -0.47 0.58 0.42 -0.55 8.29 8.26 2cdpA1 TYR 46 HA 0.03 0.25 0.84 -0.75 4.56 4.93 2cdpA1 TYR 46 HB2 -0.14 -0.02 -0.07 -0.04 3.06 2.79 2cdpA1 TYR 46 HB3 -0.02 0.03 -0.24 -0.04 2.98 2.71 2cdpA1 TYR 46 HD2 -0.12 0.10 -0.39 -0.04 7.15 6.69 2cdpA1 TYR 46 HE2 -0.08 0.00 -0.21 -0.04 6.85 6.52 2cdpA1 ALA 47 H 0.18 0.57 0.36 -0.55 8.40 8.97 2cdpA1 ALA 47 HA -0.21 0.22 1.09 -0.75 4.34 4.69 2cdpA1 ALA 47 HB3 0.06 -0.00 0.06 -0.04 1.41 1.48 2cdpA1 ASP 48 H -0.08 0.71 0.37 -0.55 8.40 8.85 2cdpA1 ASP 48 HA 0.06 0.32 1.08 -0.75 4.63 5.33 2cdpA1 ASP 48 HB2 0.11 -0.03 0.09 -0.04 2.71 2.83 2cdpA1 ASP 48 HB3 0.18 0.01 -0.02 -0.04 2.70 2.83 2cdpA1 TYR 49 H 0.26 0.75 0.42 -0.55 8.29 9.18 2cdpA1 TYR 49 HA 0.17 0.08 0.92 -0.75 4.56 4.99 2cdpA1 TYR 49 HB2 0.24 -0.03 -0.03 -0.04 3.06 3.19 2cdpA1 TYR 49 HB3 0.20 0.07 -0.07 -0.04 2.98 3.14 2cdpA1 TYR 49 HD2 0.15 0.10 -0.23 -0.04 7.15 7.13 2cdpA1 TYR 49 HE2 0.22 0.05 -0.19 -0.04 6.85 6.89 2cdpA1 THR 50 H 0.19 0.24 0.20 -0.55 8.28 8.35 2cdpA1 THR 50 HA 0.15 0.24 0.99 -0.75 4.39 5.01 2cdpA1 THR 50 HB 0.08 0.01 0.15 -0.04 4.32 4.52 2cdpA1 THR 50 HG23 0.05 -0.00 -0.16 -0.04 1.22 1.06 2cdpA1 ILE 51 H 0.13 0.67 0.29 -0.55 8.25 8.78 2cdpA1 ILE 51 HA 0.07 0.16 0.99 -0.75 4.18 4.65 2cdpA1 ILE 51 HB 0.15 -0.02 0.01 -0.04 1.89 2.00 2cdpA1 ILE 51 HG12 0.10 0.08 -0.23 -0.04 1.49 1.40 2cdpA1 ILE 51 HG13 0.22 -0.10 -0.60 -0.04 1.21 0.70 2cdpA1 ILE 51 HG23 0.02 0.01 -0.23 -0.04 0.93 0.69 2cdpA1 ILE 51 HD13 0.26 -0.01 -0.18 -0.04 0.88 0.92 2cdpA1 ALA 52 H 0.03 0.17 0.16 -0.55 8.40 8.21 2cdpA1 ALA 52 HA 0.00 0.21 0.96 -0.75 4.34 4.76 2cdpA1 ALA 52 HB3 0.00 -0.00 0.05 -0.04 1.41 1.42 2cdpA1 VAL 53 H 0.02 0.88 0.31 -0.55 8.24 8.89 2cdpA1 VAL 53 HA 0.00 0.08 0.82 -0.75 4.13 4.27 2cdpA1 VAL 53 HB 0.16 0.11 0.06 -0.04 2.12 2.41 2cdpA1 VAL 53 HG13 0.01 -0.04 -0.36 -0.04 0.97 0.54 2cdpA1 VAL 53 HG23 -0.05 -0.01 -0.31 -0.04 0.95 0.54 2cdpA1 ALA 54 H 0.04 0.17 0.09 -0.55 8.40 8.15 2cdpA1 ALA 54 HA 0.03 0.09 0.54 -0.75 4.34 4.25 2cdpA1 ALA 54 HB3 0.03 0.01 0.06 -0.04 1.41 1.46 2cdpA1 GLN 55 H 0.10 0.05 -0.11 -0.55 8.47 7.97 2cdpA1 GLN 55 HA 0.06 0.11 0.74 -0.75 4.36 4.51 2cdpA1 GLN 55 HB2 0.05 -0.00 -0.05 -0.04 2.15 2.10 2cdpA1 GLN 55 HB3 0.12 -0.11 0.04 -0.04 2.02 2.04 2cdpA1 GLN 55 HG2 -0.00 0.13 -0.17 -0.04 2.40 2.32 2cdpA1 GLN 55 HG3 0.01 0.08 -0.37 -0.04 2.39 2.07 2cdpA1 GLN 55 HE21 0.02 -0.13 0.05 -0.04 6.97 6.87 2cdpA1 GLN 55 HE22 0.01 0.69 0.02 -0.04 7.69 8.38 2cdpA1 ALA 56 H 0.07 0.09 0.10 -0.55 8.40 8.11 2cdpA1 ALA 56 HA 0.04 0.30 0.38 -0.75 4.34 4.30 2cdpA1 ALA 56 HB3 0.10 -0.06 0.12 -0.04 1.41 1.53 2cdpA1 GLY 57 H -0.19 0.57 0.31 -0.55 8.43 8.58 2cdpA1 GLY 57 HA2 0.11 0.00 0.16 -0.51 4.01 3.77 2cdpA1 GLY 57 HA3 -0.18 0.17 0.51 -0.51 4.01 4.00 2cdpA1 ASN 58 H 0.02 0.21 0.06 -0.55 8.53 8.28 2cdpA1 ASN 58 HA 0.16 0.10 0.75 -0.75 4.76 5.02 2cdpA1 ASN 58 HB2 0.15 -0.01 0.05 -0.04 2.88 3.02 2cdpA1 ASN 58 HB3 0.03 0.03 0.16 -0.04 2.79 2.96 2cdpA1 ASN 58 HD21 0.02 -0.01 -0.11 -0.04 7.03 6.88 2cdpA1 ASN 58 HD22 0.02 0.02 -0.04 -0.04 7.74 7.69 2cdpA1 TYR 59 H 0.23 0.50 0.10 -0.55 8.29 8.56 2cdpA1 TYR 59 HA -0.05 0.21 0.30 -0.75 4.56 4.26 2cdpA1 TYR 59 HB2 -0.11 0.05 0.01 -0.04 3.06 2.97 2cdpA1 TYR 59 HB3 -0.08 -0.06 -0.21 -0.04 2.98 2.59 2cdpA1 TYR 59 HD2 -0.09 0.00 -0.42 -0.04 7.15 6.60 2cdpA1 TYR 59 HE2 -0.07 0.04 -0.17 -0.04 6.85 6.61 2cdpA1 THR 60 H -0.00 0.80 0.41 -0.55 8.28 8.93 2cdpA1 THR 60 HA -0.06 0.15 0.88 -0.75 4.39 4.61 2cdpA1 THR 60 HB -0.03 -0.04 0.16 -0.04 4.32 4.36 2cdpA1 THR 60 HG23 -0.05 -0.00 -0.08 -0.04 1.22 1.04 2cdpA1 ILE 61 H -0.15 0.86 0.33 -0.55 8.25 8.73 2cdpA1 ILE 61 HA -0.16 0.26 0.75 -0.75 4.18 4.28 2cdpA1 ILE 61 HB -0.33 -0.06 -0.09 -0.04 1.89 1.38 2cdpA1 ILE 61 HG12 -0.61 -0.01 -0.19 -0.04 1.49 0.64 2cdpA1 ILE 61 HG13 -0.36 0.01 -0.24 -0.04 1.21 0.58 2cdpA1 ILE 61 HG23 -0.68 -0.02 -0.19 -0.04 0.93 0.00 2cdpA1 ILE 61 HD13 -0.86 0.03 -0.25 -0.04 0.88 -0.24 2cdpA1 SER 62 H -0.14 0.67 0.42 -0.55 8.46 8.86 2cdpA1 SER 62 HA -0.17 0.00 0.92 -0.75 4.49 4.48 2cdpA1 SER 62 HB2 -0.06 0.00 -0.02 -0.04 3.95 3.83 2cdpA1 SER 62 HB3 -0.05 0.00 0.10 -0.04 3.93 3.94 2cdpA1 TYR 63 H -0.01 0.76 0.38 -0.55 8.29 8.87 2cdpA1 TYR 63 HA 0.08 0.19 1.16 -0.75 4.56 5.23 2cdpA1 TYR 63 HB2 -0.05 0.02 0.08 -0.04 3.06 3.07 2cdpA1 TYR 63 HB3 -0.05 0.04 -0.05 -0.04 2.98 2.87 2cdpA1 TYR 63 HD2 -0.08 0.05 -0.11 -0.04 7.15 6.97 2cdpA1 TYR 63 HE2 -0.22 0.02 -0.13 -0.04 6.85 6.48 2cdpA1 GLN 64 H 0.14 0.69 0.28 -0.55 8.47 9.04 2cdpA1 GLN 64 HA 0.11 0.21 0.63 -0.75 4.36 4.56 2cdpA1 GLN 64 HB2 -0.03 -0.11 0.26 -0.04 2.15 2.23 2cdpA1 GLN 64 HB3 -0.03 0.02 0.07 -0.04 2.02 2.03 2cdpA1 GLN 64 HG2 0.03 -0.04 -0.17 -0.04 2.40 2.18 2cdpA1 GLN 64 HG3 -0.00 0.01 -0.06 -0.04 2.39 2.29 2cdpA1 GLN 64 HE21 0.09 0.07 -0.22 -0.04 6.97 6.87 2cdpA1 GLN 64 HE22 0.10 -0.02 -0.16 -0.04 7.69 7.56 2cdpA1 ALA 65 H 0.18 0.65 0.14 -0.55 8.40 8.82 2cdpA1 ALA 65 HA 0.32 0.21 1.08 -0.75 4.34 5.19 2cdpA1 ALA 65 HB3 -0.00 -0.00 -0.06 -0.04 1.41 1.30 2cdpA1 GLY 66 H 0.41 0.55 0.34 -0.55 8.43 9.19 2cdpA1 GLY 66 HA2 0.06 0.20 0.64 -0.51 4.01 4.41 2cdpA1 GLY 66 HA3 0.04 0.13 0.13 -0.51 4.01 3.80 2cdpA1 SER 67 H -0.14 0.35 0.20 -0.55 8.46 8.32 2cdpA1 SER 67 HA -0.41 0.02 0.33 -0.75 4.49 3.68 2cdpA1 SER 67 HB2 0.02 0.09 0.16 -0.04 3.95 4.18 2cdpA1 SER 67 HB3 -0.18 0.17 -0.06 -0.04 3.93 3.82 2cdpA1 GLY 68 H -3.18 0.18 0.03 -0.55 8.43 4.91 2cdpA1 GLY 68 HA2 -0.72 0.07 0.75 -0.51 4.01 3.60 2cdpA1 GLY 68 HA3 -1.80 -0.01 0.31 -0.51 4.01 2.00 2cdpA1 VAL 69 H -0.67 0.16 -0.03 -0.55 8.24 7.15 2cdpA1 VAL 69 HA -0.14 0.22 0.82 -0.75 4.13 4.28 2cdpA1 VAL 69 HB 0.03 0.07 0.07 -0.04 2.12 2.25 2cdpA1 VAL 69 HG13 0.19 -0.02 -0.20 -0.04 0.97 0.89 2cdpA1 VAL 69 HG23 0.04 -0.01 -0.29 -0.04 0.95 0.64 2cdpA1 THR 70 H -0.04 0.19 0.15 -0.55 8.28 8.03 2cdpA1 THR 70 HA -0.04 0.15 0.89 -0.75 4.39 4.63 2cdpA1 THR 70 HB -0.02 0.02 0.14 -0.04 4.32 4.42 2cdpA1 THR 70 HG23 -0.01 0.01 -0.03 -0.04 1.22 1.15 2cdpA1 GLY 71 H 0.00 0.19 0.18 -0.55 8.43 8.26 2cdpA1 GLY 71 HA2 0.02 0.03 0.33 -0.51 4.01 3.88 2cdpA1 GLY 71 HA3 0.02 0.18 0.84 -0.51 4.01 4.54 2cdpA1 GLY 72 H 0.04 0.18 0.06 -0.55 8.43 8.16 2cdpA1 GLY 72 HA2 0.12 0.12 0.87 -0.51 4.01 4.60 2cdpA1 GLY 72 HA3 0.20 0.37 0.38 -0.51 4.01 4.45 2cdpA1 SER 73 H 0.26 0.15 0.12 -0.55 8.46 8.44 2cdpA1 SER 73 HA 0.03 0.00 0.87 -0.75 4.49 4.63 2cdpA1 SER 73 HB2 0.06 0.00 -0.26 -0.04 3.95 3.71 2cdpA1 SER 73 HB3 0.02 0.00 -0.38 -0.04 3.93 3.53 2cdpA1 ILE 74 H -0.27 0.75 0.20 -0.55 8.25 8.38 2cdpA1 ILE 74 HA -0.10 0.25 0.92 -0.75 4.18 4.49 2cdpA1 ILE 74 HB -0.85 0.02 0.09 -0.04 1.89 1.11 2cdpA1 ILE 74 HG12 -3.30 0.02 -0.18 -0.04 1.49 -2.01 2cdpA1 ILE 74 HG13 -1.61 -0.07 -0.19 -0.04 1.21 -0.70 2cdpA1 ILE 74 HG23 -0.71 -0.01 -0.26 -0.04 0.93 -0.09 2cdpA1 ILE 74 HD13 -1.44 0.01 -0.13 -0.04 0.88 -0.72 2cdpA1 GLU 75 H 0.09 0.62 0.33 -0.55 8.60 9.09 2cdpA1 GLU 75 HA 0.09 0.32 1.15 -0.75 4.29 5.09 2cdpA1 GLU 75 HB2 0.12 -0.05 0.03 -0.04 2.09 2.15 2cdpA1 GLU 75 HB3 0.21 -0.03 0.15 -0.04 1.99 2.29 2cdpA1 GLU 75 HG2 0.11 -0.03 -0.39 -0.04 2.34 2.00 2cdpA1 GLU 75 HG3 0.12 0.09 -0.06 -0.04 2.34 2.45 2cdpA1 PHE 76 H 0.23 0.65 0.34 -0.55 8.34 9.01 2cdpA1 PHE 76 HA 0.00 0.26 0.86 -0.75 4.62 5.00 2cdpA1 PHE 76 HB2 0.06 0.00 0.01 -0.04 3.15 3.19 2cdpA1 PHE 76 HB3 0.03 -0.13 0.25 -0.04 3.06 3.17 2cdpA1 PHE 76 HD2 -0.05 -0.05 -0.24 -0.04 7.28 6.90 2cdpA1 PHE 76 HE2 -0.12 -0.01 -0.19 -0.04 7.38 7.01 2cdpA1 PHE 76 HZ 0.02 -0.01 -0.17 -0.04 7.32 7.12 2cdpA1 LEU 77 H -0.17 0.70 0.40 -0.55 8.37 8.75 2cdpA1 LEU 77 HA 0.23 0.26 1.04 -0.75 4.35 5.12 2cdpA1 LEU 77 HB2 -0.08 -0.06 -0.10 -0.04 1.64 1.36 2cdpA1 LEU 77 HB3 0.31 -0.02 -0.20 -0.04 1.64 1.69 2cdpA1 LEU 77 HG 0.07 -0.03 -0.56 -0.04 1.64 1.08 2cdpA1 LEU 77 HD13 -0.18 0.06 -0.23 -0.04 0.93 0.54 2cdpA1 LEU 77 HD23 0.01 -0.01 -0.29 -0.04 0.89 0.56 2cdpA1 VAL 78 H 0.31 0.64 0.34 -0.55 8.24 8.98 2cdpA1 VAL 78 HA 0.34 0.35 1.05 -0.75 4.13 5.11 2cdpA1 VAL 78 HB 0.16 0.01 0.09 -0.04 2.12 2.34 2cdpA1 VAL 78 HG13 0.11 0.00 -0.15 -0.04 0.97 0.89 2cdpA1 VAL 78 HG23 0.26 0.00 -0.19 -0.04 0.95 0.98 2cdpA1 ASN 79 H -0.24 0.58 0.22 -0.55 8.53 8.55 2cdpA1 ASN 79 HA -0.82 0.10 0.47 -0.75 4.76 3.76 2cdpA1 ASN 79 HB2 -2.62 0.03 -0.01 -0.04 2.88 0.23 2cdpA1 ASN 79 HB3 -0.68 -0.03 0.19 -0.04 2.79 2.23 2cdpA1 ASN 79 HD21 -0.50 0.05 -0.14 -0.04 7.03 6.40 2cdpA1 ASN 79 HD22 -0.69 0.02 -0.09 -0.04 7.74 6.94 2cdpA1 GLU 80 H -0.17 0.73 0.23 -0.55 8.60 8.84 2cdpA1 GLU 80 HA -0.06 0.07 0.76 -0.75 4.29 4.30 2cdpA1 GLU 80 HB2 -0.02 0.09 0.20 -0.04 2.09 2.33 2cdpA1 GLU 80 HB3 0.00 -0.00 0.03 -0.04 1.99 1.97 2cdpA1 GLU 80 HG2 0.04 -0.03 -0.17 -0.04 2.34 2.13 2cdpA1 GLU 80 HG3 0.02 0.17 -0.05 -0.04 2.34 2.44 2cdpA1 ASN 81 H -0.08 0.22 0.14 -0.55 8.53 8.26 2cdpA1 ASN 81 HA -0.08 0.03 0.30 -0.75 4.76 4.26 2cdpA1 ASN 81 HB2 -0.04 0.14 0.07 -0.04 2.88 3.01 2cdpA1 ASN 81 HB3 -0.04 0.02 0.18 -0.04 2.79 2.91 2cdpA1 ASN 81 HD21 -0.02 0.02 0.04 -0.04 7.03 7.02 2cdpA1 ASN 81 HD22 -0.04 0.01 0.07 -0.04 7.74 7.74 2cdpA1 GLY 82 H -0.20 0.06 -0.34 -0.55 8.43 7.40 2cdpA1 GLY 82 HA2 -0.21 -0.03 0.16 -0.51 4.01 3.43 2cdpA1 GLY 82 HA3 -0.11 0.12 0.31 -0.51 4.01 3.82 2cdpA1 SER 83 H -0.18 0.26 -0.57 -0.55 8.46 7.41 2cdpA1 SER 83 HA -0.09 0.09 0.59 -0.75 4.49 4.33 2cdpA1 SER 83 HB2 -0.04 0.06 -0.06 -0.04 3.95 3.87 2cdpA1 SER 83 HB3 -0.05 0.11 0.03 -0.04 3.93 3.98 2cdpA1 TRP 84 H 0.07 0.14 0.01 -0.55 7.97 7.65 2cdpA1 TRP 84 HA -0.02 0.07 0.52 -0.75 4.62 4.43 2cdpA1 TRP 84 HB2 -0.07 0.02 0.03 -0.04 3.23 3.17 2cdpA1 TRP 84 HB3 -0.06 0.00 -0.15 -0.04 3.23 2.98 2cdpA1 TRP 84 HD1 -0.11 0.04 -0.07 -0.04 7.22 7.04 2cdpA1 TRP 84 HE1 -0.13 0.03 -0.13 -0.04 10.20 9.93 2cdpA1 TRP 84 HE3 -0.03 -0.01 -0.55 -0.04 7.59 6.96 2cdpA1 TRP 84 HZ2 -0.06 0.02 -0.17 -0.04 7.44 7.18 2cdpA1 TRP 84 HZ3 -0.04 0.17 -0.33 -0.04 7.13 6.90 2cdpA1 TRP 84 HH2 -0.01 -0.00 -0.45 -0.04 7.19 6.69 2cdpA1 ALA 85 H 0.26 0.58 0.35 -0.55 8.40 9.04 2cdpA1 ALA 85 HA 0.12 0.14 0.89 -0.75 4.34 4.73 2cdpA1 ALA 85 HB3 0.10 0.02 0.11 -0.04 1.41 1.60 2cdpA1 SER 86 H 0.11 0.18 0.11 -0.55 8.46 8.31 2cdpA1 SER 86 HA 0.14 0.03 0.43 -0.75 4.49 4.33 2cdpA1 SER 86 HB2 0.08 -0.01 0.00 -0.04 3.95 3.98 2cdpA1 SER 86 HB3 0.08 0.02 0.08 -0.04 3.93 4.07 2cdpA1 LYS 87 H 0.19 0.66 0.47 -0.55 8.42 9.19 2cdpA1 LYS 87 HA 0.10 0.18 1.04 -0.75 4.32 4.88 2cdpA1 LYS 87 HB2 0.24 -0.00 0.17 -0.04 1.87 2.24 2cdpA1 LYS 87 HB3 0.06 -0.01 0.06 -0.04 1.79 1.86 2cdpA1 LYS 87 HG2 0.25 0.07 0.00 -0.04 1.46 1.74 2cdpA1 LYS 87 HG3 0.28 -0.06 -0.10 -0.04 1.46 1.54 2cdpA1 LYS 87 HD2 0.10 -0.05 0.03 -0.04 1.69 1.72 2cdpA1 LYS 87 HD3 0.12 0.12 -0.23 -0.04 1.68 1.65 2cdpA1 LYS 87 HE2 0.15 0.01 -0.01 -0.04 2.99 3.10 2cdpA1 LYS 87 HE3 0.13 -0.01 -0.03 -0.04 2.99 3.04 2cdpA1 THR 88 H 0.16 0.26 0.37 -0.55 8.28 8.52 2cdpA1 THR 88 HA 0.05 0.18 0.82 -0.75 4.39 4.69 2cdpA1 THR 88 HB 0.02 -0.02 0.11 -0.04 4.32 4.39 2cdpA1 THR 88 HG23 -0.05 -0.02 -0.08 -0.04 1.22 1.02 2cdpA1 VAL 89 H 0.04 0.31 0.17 -0.55 8.24 8.22 2cdpA1 VAL 89 HA 0.06 0.25 0.97 -0.75 4.13 4.65 2cdpA1 VAL 89 HB 0.04 0.01 0.02 -0.04 2.12 2.15 2cdpA1 VAL 89 HG13 0.04 -0.02 -0.30 -0.04 0.97 0.65 2cdpA1 VAL 89 HG23 0.07 0.00 -0.22 -0.04 0.95 0.76 2cdpA1 THR 90 H -0.02 0.44 0.09 -0.55 8.28 8.24 2cdpA1 THR 90 HA 0.01 0.17 0.97 -0.75 4.39 4.78 2cdpA1 THR 90 HB -0.03 -0.08 0.09 -0.04 4.32 4.26 2cdpA1 THR 90 HG23 0.04 0.07 -0.11 -0.04 1.22 1.18 2cdpA1 ALA 91 H -0.00 0.17 0.11 -0.55 8.40 8.13 2cdpA1 ALA 91 HA 0.00 0.06 0.74 -0.75 4.34 4.39 2cdpA1 ALA 91 HB3 0.00 0.00 0.03 -0.04 1.41 1.41 2cdpA1 VAL 92 H 0.01 0.55 0.25 -0.55 8.24 8.50 2cdpA1 VAL 92 HA -0.04 0.21 0.74 -0.75 4.13 4.29 2cdpA1 VAL 92 HB 0.08 -0.01 0.02 -0.04 2.12 2.16 2cdpA1 VAL 92 HG13 0.04 0.06 -0.31 -0.04 0.97 0.71 2cdpA1 VAL 92 HG23 -0.30 -0.03 -0.21 -0.04 0.95 0.38 2cdpA1 PRO 93 HA -0.03 -0.02 0.46 -0.51 4.44 4.33 2cdpA1 PRO 93 HB2 -0.02 0.03 -0.01 -0.04 2.28 2.24 2cdpA1 PRO 93 HB3 -0.02 0.03 0.00 -0.04 2.02 1.99 2cdpA1 PRO 93 HG2 -0.00 0.07 0.07 -0.04 2.03 2.13 2cdpA1 PRO 93 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 2cdpA1 PRO 93 HD2 -0.00 0.10 0.18 -0.04 3.68 3.91 2cdpA1 PRO 93 HD3 -0.01 0.37 0.20 -0.04 3.65 4.17 2cdpA1 ASN 94 H -0.07 0.11 0.09 -0.55 8.53 8.12 2cdpA1 ASN 94 HA -0.20 0.13 0.51 -0.75 4.76 4.45 2cdpA1 ASN 94 HB2 -0.12 0.17 -0.18 -0.04 2.88 2.71 2cdpA1 ASN 94 HB3 -0.09 -0.04 0.11 -0.04 2.79 2.73 2cdpA1 ASN 94 HD21 -0.14 0.15 -0.28 -0.04 7.03 6.72 2cdpA1 ASN 94 HD22 -0.10 -0.07 -0.34 -0.04 7.74 7.19 2cdpA1 GLN 95 H -0.14 0.33 0.19 -0.55 8.47 8.30 2cdpA1 GLN 95 HA -0.09 0.16 0.76 -0.75 4.36 4.44 2cdpA1 GLN 95 HB2 -0.05 0.12 0.04 -0.04 2.15 2.22 2cdpA1 GLN 95 HB3 -0.05 -0.02 0.19 -0.04 2.02 2.10 2cdpA1 GLN 95 HG2 -0.04 0.01 -0.05 -0.04 2.40 2.28 2cdpA1 GLN 95 HG3 -0.05 -0.13 -0.59 -0.04 2.39 1.58 2cdpA1 GLN 95 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.92 2cdpA1 GLN 95 HE22 -0.02 -0.02 -0.01 -0.04 7.69 7.60 2cdpA1 GLY 96 H -0.24 0.36 0.17 -0.55 8.43 8.17 2cdpA1 GLY 96 HA2 -0.19 -0.05 0.34 -0.51 4.01 3.60 2cdpA1 GLY 96 HA3 -0.09 0.19 0.73 -0.51 4.01 4.33 2cdpA1 TRP 97 H -0.06 0.17 -0.01 -0.55 7.97 7.52 2cdpA1 TRP 97 HA -0.04 -0.02 -0.01 -0.75 4.62 3.80 2cdpA1 TRP 97 HB2 -0.11 0.02 0.02 -0.04 3.23 3.13 2cdpA1 TRP 97 HB3 -0.10 0.05 -0.11 -0.04 3.23 3.04 2cdpA1 TRP 97 HD1 -0.15 0.07 0.01 -0.04 7.22 7.11 2cdpA1 TRP 97 HE1 -0.23 0.12 -0.05 -0.04 10.20 9.99 2cdpA1 TRP 97 HE3 0.03 0.09 -0.11 -0.04 7.59 7.56 2cdpA1 TRP 97 HZ2 -0.13 0.10 -0.18 -0.04 7.44 7.19 2cdpA1 TRP 97 HZ3 0.06 0.01 -0.29 -0.04 7.13 6.86 2cdpA1 TRP 97 HH2 0.12 -0.00 -0.39 -0.04 7.19 6.87 2cdpA1 ASP 98 H 0.03 0.06 -0.36 -0.55 8.40 7.58 2cdpA1 ASP 98 HA -0.34 0.17 0.54 -0.75 4.63 4.26 2cdpA1 ASP 98 HB2 -0.01 0.02 -0.07 -0.04 2.71 2.61 2cdpA1 ASP 98 HB3 -0.01 0.02 0.03 -0.04 2.70 2.69 2cdpA1 ASN 99 H -0.18 0.34 -0.50 -0.55 8.53 7.64 2cdpA1 ASN 99 HA -0.13 0.11 0.63 -0.75 4.76 4.61 2cdpA1 ASN 99 HB2 -0.07 -0.11 0.02 -0.04 2.88 2.69 2cdpA1 ASN 99 HB3 -0.09 0.13 0.03 -0.04 2.79 2.83 2cdpA1 ASN 99 HD21 -0.02 -0.08 0.01 -0.04 7.03 6.90 2cdpA1 ASN 99 HD22 -0.04 0.45 0.16 -0.04 7.74 8.27 2cdpA1 PHE 100 H -0.22 0.25 -0.06 -0.55 8.34 7.75 2cdpA1 PHE 100 HA 0.08 0.17 0.18 -0.75 4.62 4.30 2cdpA1 PHE 100 HB2 0.06 -0.01 -0.05 -0.04 3.15 3.11 2cdpA1 PHE 100 HB3 0.08 -0.10 -0.29 -0.04 3.06 2.70 2cdpA1 PHE 100 HD2 0.10 -0.02 -0.21 -0.04 7.28 7.11 2cdpA1 PHE 100 HE2 0.14 -0.03 -0.22 -0.04 7.38 7.23 2cdpA1 PHE 100 HZ 0.12 -0.04 -0.21 -0.04 7.32 7.15 2cdpA1 GLN 101 H 0.19 0.60 0.29 -0.55 8.47 9.00 2cdpA1 GLN 101 HA 0.09 0.14 0.83 -0.75 4.36 4.66 2cdpA1 GLN 101 HB2 0.06 0.02 0.08 -0.04 2.15 2.26 2cdpA1 GLN 101 HB3 0.04 0.04 0.07 -0.04 2.02 2.13 2cdpA1 GLN 101 HG2 0.04 0.08 -0.59 -0.04 2.40 1.89 2cdpA1 GLN 101 HG3 0.02 -0.06 -0.06 -0.04 2.39 2.24 2cdpA1 GLN 101 HE21 0.02 -0.07 -0.01 -0.04 6.97 6.87 2cdpA1 GLN 101 HE22 0.01 -0.01 -0.14 -0.04 7.69 7.51 2cdpA1 PRO 102 HA 0.06 0.13 0.60 -0.51 4.44 4.72 2cdpA1 PRO 102 HB2 0.03 -0.00 0.03 -0.04 2.28 2.29 2cdpA1 PRO 102 HB3 0.03 -0.01 0.06 -0.04 2.02 2.05 2cdpA1 PRO 102 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 2cdpA1 PRO 102 HG3 0.04 0.03 0.07 -0.04 2.03 2.12 2cdpA1 PRO 102 HD2 0.04 0.10 0.23 -0.04 3.68 4.01 2cdpA1 PRO 102 HD3 0.06 0.16 0.22 -0.04 3.65 4.05 2cdpA1 LEU 103 H 0.07 0.37 0.38 -0.55 8.37 8.64 2cdpA1 LEU 103 HA 0.05 0.14 0.89 -0.75 4.35 4.67 2cdpA1 LEU 103 HB2 0.07 0.14 -0.07 -0.04 1.64 1.74 2cdpA1 LEU 103 HB3 0.18 -0.09 0.17 -0.04 1.64 1.85 2cdpA1 LEU 103 HG 0.17 -0.03 -0.32 -0.04 1.64 1.41 2cdpA1 LEU 103 HD13 0.03 0.02 0.08 -0.04 0.93 1.01 2cdpA1 LEU 103 HD23 -0.06 -0.01 -0.13 -0.04 0.89 0.65 2cdpA1 ASN 104 H 0.02 0.19 0.16 -0.55 8.53 8.35 2cdpA1 ASN 104 HA -0.04 0.12 0.81 -0.75 4.76 4.90 2cdpA1 ASN 104 HB2 -0.01 0.02 0.16 -0.04 2.88 3.01 2cdpA1 ASN 104 HB3 -0.00 0.02 0.21 -0.04 2.79 2.98 2cdpA1 ASN 104 HD21 -0.02 0.01 0.02 -0.04 7.03 7.00 2cdpA1 ASN 104 HD22 -0.01 0.02 0.04 -0.04 7.74 7.75 2cdpA1 GLY 105 H -0.14 0.80 0.38 -0.55 8.43 8.93 2cdpA1 GLY 105 HA2 0.10 0.14 0.56 -0.51 4.01 4.29 2cdpA1 GLY 105 HA3 -0.14 -0.05 0.22 -0.51 4.01 3.53 2cdpA1 GLY 106 H -0.05 0.05 -0.13 -0.55 8.43 7.75 2cdpA1 GLY 106 HA2 -0.04 0.03 0.32 -0.51 4.01 3.81 2cdpA1 GLY 106 HA3 -0.05 0.15 0.69 -0.51 4.01 4.29 2cdpA1 SER 107 H -0.06 0.20 0.21 -0.55 8.46 8.26 2cdpA1 SER 107 HA -0.09 0.00 1.15 -0.75 4.49 4.79 2cdpA1 SER 107 HB2 -0.02 0.00 -0.09 -0.04 3.95 3.80 2cdpA1 SER 107 HB3 -0.01 0.00 -0.22 -0.04 3.93 3.66 2cdpA1 VAL 108 H -0.05 0.76 0.20 -0.55 8.24 8.60 2cdpA1 VAL 108 HA -0.01 0.14 0.76 -0.75 4.13 4.26 2cdpA1 VAL 108 HB -0.28 0.04 -0.21 -0.04 2.12 1.62 2cdpA1 VAL 108 HG13 -0.30 -0.01 -0.14 -0.04 0.97 0.48 2cdpA1 VAL 108 HG23 0.04 0.03 -0.18 -0.04 0.95 0.80 2cdpA1 TYR 109 H 0.15 0.18 0.11 -0.55 8.29 8.18 2cdpA1 TYR 109 HA 0.05 0.16 0.84 -0.75 4.56 4.86 2cdpA1 TYR 109 HB2 0.01 -0.02 0.04 -0.04 3.06 3.06 2cdpA1 TYR 109 HB3 0.02 -0.00 0.11 -0.04 2.98 3.07 2cdpA1 TYR 109 HD2 0.03 -0.05 -0.30 -0.04 7.15 6.79 2cdpA1 TYR 109 HE2 0.04 -0.02 -0.20 -0.04 6.85 6.63 2cdpA1 LEU 110 H -0.42 0.73 0.38 -0.55 8.37 8.52 2cdpA1 LEU 110 HA -0.43 0.14 0.95 -0.75 4.35 4.26 2cdpA1 LEU 110 HB2 -0.27 -0.00 0.07 -0.04 1.64 1.40 2cdpA1 LEU 110 HB3 -0.50 0.08 -0.09 -0.04 1.64 1.09 2cdpA1 LEU 110 HG -0.18 0.00 -0.44 -0.04 1.64 0.98 2cdpA1 LEU 110 HD13 -0.43 -0.01 -0.15 -0.04 0.93 0.30 2cdpA1 LEU 110 HD23 -0.39 0.03 -0.17 -0.04 0.89 0.32 2cdpA1 SER 111 H -0.04 0.12 0.01 -0.55 8.46 8.00 2cdpA1 SER 111 HA -0.05 0.03 0.54 -0.75 4.49 4.25 2cdpA1 SER 111 HB2 0.15 0.03 0.06 -0.04 3.95 4.14 2cdpA1 SER 111 HB3 0.25 -0.02 0.03 -0.04 3.93 4.15 2cdpA1 ALA 112 H 0.08 0.05 0.10 -0.55 8.40 8.09 2cdpA1 ALA 112 HA 0.07 0.23 0.23 -0.75 4.34 4.12 2cdpA1 ALA 112 HB3 0.05 -0.02 0.09 -0.04 1.41 1.48 2cdpA1 GLY 113 H 0.01 0.71 0.37 -0.55 8.43 8.97 2cdpA1 GLY 113 HA2 -0.06 -0.02 0.26 -0.51 4.01 3.68 2cdpA1 GLY 113 HA3 -0.14 0.11 0.68 -0.51 4.01 4.15 2cdpA1 THR 114 H -0.25 0.20 0.16 -0.55 8.28 7.84 2cdpA1 THR 114 HA -0.12 0.26 1.00 -0.75 4.39 4.78 2cdpA1 THR 114 HB -0.09 -0.01 0.09 -0.04 4.32 4.27 2cdpA1 THR 114 HG23 -0.02 -0.01 -0.22 -0.04 1.22 0.93 2cdpA1 HIS 115 H 0.04 0.65 0.30 -0.55 8.41 8.85 2cdpA1 HIS 115 HA 0.01 0.16 0.95 -0.75 4.63 4.99 2cdpA1 HIS 115 HB2 0.05 0.01 0.00 -0.04 3.26 3.28 2cdpA1 HIS 115 HB3 0.06 0.02 -0.11 -0.04 3.20 3.13 2cdpA1 HIS 115 HD2 -0.03 0.06 -0.19 -0.04 6.97 6.76 2cdpA1 HIS 115 HE1 -0.01 -0.12 -0.13 -0.04 7.75 7.45 2cdpA1 GLN 116 H 0.06 0.21 0.21 -0.55 8.47 8.41 2cdpA1 GLN 116 HA 0.17 0.25 0.98 -0.75 4.36 5.00 2cdpA1 GLN 116 HB2 -0.16 -0.12 0.21 -0.04 2.15 2.04 2cdpA1 GLN 116 HB3 0.15 0.04 0.05 -0.04 2.02 2.22 2cdpA1 GLN 116 HG2 -0.05 0.01 0.07 -0.04 2.40 2.40 2cdpA1 GLN 116 HG3 -0.07 0.01 0.02 -0.04 2.39 2.31 2cdpA1 GLN 116 HE21 0.02 0.00 -0.11 -0.04 6.97 6.85 2cdpA1 GLN 116 HE22 -0.02 0.03 -0.10 -0.04 7.69 7.56 2cdpA1 VAL 117 H 0.27 0.76 0.39 -0.55 8.24 9.10 2cdpA1 VAL 117 HA 0.18 0.32 1.02 -0.75 4.13 4.90 2cdpA1 VAL 117 HB 0.19 -0.03 0.03 -0.04 2.12 2.27 2cdpA1 VAL 117 HG13 -0.67 -0.00 -0.20 -0.04 0.97 0.05 2cdpA1 VAL 117 HG23 0.16 -0.00 -0.24 -0.04 0.95 0.83 2cdpA1 ARG 118 H -0.10 0.66 0.35 -0.55 8.46 8.81 2cdpA1 ARG 118 HA -0.07 0.28 1.04 -0.75 4.34 4.84 2cdpA1 ARG 118 HB2 -1.49 -0.03 -0.18 -0.04 1.90 0.16 2cdpA1 ARG 118 HB3 -0.87 -0.08 -0.00 -0.04 1.80 0.80 2cdpA1 ARG 118 HG2 -0.35 -0.02 -0.49 -0.04 1.67 0.77 2cdpA1 ARG 118 HG3 -0.28 0.05 -0.18 -0.04 1.67 1.22 2cdpA1 ARG 118 HD2 -1.53 -0.05 -0.19 -0.04 3.22 1.41 2cdpA1 ARG 118 HD3 -0.89 0.03 -0.22 -0.04 3.22 2.11 2cdpA1 LEU 119 H 0.11 0.71 0.36 -0.55 8.37 9.01 2cdpA1 LEU 119 HA -0.04 0.32 0.95 -0.75 4.35 4.82 2cdpA1 LEU 119 HB2 0.28 -0.02 0.13 -0.04 1.64 1.99 2cdpA1 LEU 119 HB3 -0.01 -0.02 -0.04 -0.04 1.64 1.52 2cdpA1 LEU 119 HG -0.13 -0.00 -0.19 -0.04 1.64 1.27 2cdpA1 LEU 119 HD13 -0.34 -0.01 -0.13 -0.04 0.93 0.41 2cdpA1 LEU 119 HD23 -0.42 0.03 -0.15 -0.04 0.89 0.30 2cdpA1 HIS 120 H 0.20 0.47 0.30 -0.55 8.41 8.84 2cdpA1 HIS 120 HA 0.14 0.28 0.91 -0.75 4.63 5.20 2cdpA1 HIS 120 HB2 -0.10 -0.02 -0.21 -0.04 3.26 2.90 2cdpA1 HIS 120 HB3 -0.01 0.01 0.05 -0.04 3.20 3.20 2cdpA1 HIS 120 HD2 0.05 0.19 -0.27 -0.04 6.97 6.89 2cdpA1 HIS 120 HE1 -0.00 0.02 -0.09 -0.04 7.75 7.63 2cdpA1 GLY 121 H -0.03 0.92 0.25 -0.55 8.43 9.03 2cdpA1 GLY 121 HA2 0.19 0.05 0.64 -0.51 4.01 4.38 2cdpA1 GLY 121 HA3 -0.30 0.14 0.39 -0.51 4.01 3.74 2cdpA1 ALA 122 H 0.05 0.58 0.33 -0.55 8.40 8.82 2cdpA1 ALA 122 HA -0.39 0.14 0.33 -0.75 4.34 3.67 2cdpA1 ALA 122 HB3 0.01 -0.03 -0.05 -0.04 1.41 1.30 2cdpA1 GLY 123 H -0.00 -0.05 -0.17 -0.55 8.43 7.66 2cdpA1 GLY 123 HA2 0.02 0.04 0.20 -0.51 4.01 3.76 2cdpA1 GLY 123 HA3 0.04 0.04 0.22 -0.51 4.01 3.80 2cdpA1 SER 124 H 0.01 0.03 0.21 -0.55 8.46 8.17 2cdpA1 SER 124 HA -0.00 0.17 0.55 -0.75 4.49 4.45 2cdpA1 SER 124 HB2 0.01 -0.00 0.07 -0.04 3.95 3.99 2cdpA1 SER 124 HB3 0.01 -0.00 0.09 -0.04 3.93 3.99 2cdpA1 ASN 125 H 0.01 0.41 -0.01 -0.55 8.53 8.40 2cdpA1 ASN 125 HA 0.03 0.02 0.36 -0.75 4.76 4.42 2cdpA1 ASN 125 HB2 0.04 0.02 0.01 -0.04 2.88 2.91 2cdpA1 ASN 125 HB3 0.06 0.37 -0.08 -0.04 2.79 3.09 2cdpA1 ASN 125 HD21 0.09 -0.08 0.06 -0.04 7.03 7.07 2cdpA1 ASN 125 HD22 0.05 0.34 0.13 -0.04 7.74 8.22 2cdpA1 ASN 126 H 0.02 0.12 0.18 -0.55 8.53 8.30 2cdpA1 ASN 126 HA -0.31 0.08 0.59 -0.75 4.76 4.36 2cdpA1 ASN 126 HB2 0.04 -0.04 0.12 -0.04 2.88 2.96 2cdpA1 ASN 126 HB3 -0.69 0.00 0.03 -0.04 2.79 2.09 2cdpA1 ASN 126 HD21 0.18 0.02 0.05 -0.04 7.03 7.23 2cdpA1 ASN 126 HD22 0.25 -0.01 0.04 -0.04 7.74 7.98 2cdpA1 TRP 127 H 0.12 0.07 -0.27 -0.55 7.97 7.34 2cdpA1 TRP 127 HA -0.25 0.19 0.69 -0.75 4.62 4.50 2cdpA1 TRP 127 HB2 0.15 -0.03 -0.06 -0.04 3.23 3.25 2cdpA1 TRP 127 HB3 0.25 -0.04 -0.12 -0.04 3.23 3.28 2cdpA1 TRP 127 HD1 -0.05 -0.04 -0.07 -0.04 7.22 7.02 2cdpA1 TRP 127 HE1 0.00 0.04 -0.07 -0.04 10.20 10.12 2cdpA1 TRP 127 HE3 -0.51 -0.04 -0.10 -0.04 7.59 6.90 2cdpA1 TRP 127 HZ2 0.06 0.05 -0.05 -0.04 7.44 7.46 2cdpA1 TRP 127 HZ3 -0.52 -0.12 -0.05 -0.04 7.13 6.40 2cdpA1 TRP 127 HH2 -0.00 0.07 -0.02 -0.04 7.19 7.19 2cdpA1 GLN 128 H 0.12 0.36 0.14 -0.55 8.47 8.55 2cdpA1 GLN 128 HA 0.02 0.10 0.65 -0.75 4.36 4.38 2cdpA1 GLN 128 HB2 -0.72 0.22 -0.09 -0.04 2.15 1.52 2cdpA1 GLN 128 HB3 -1.05 -0.07 -0.08 -0.04 2.02 0.78 2cdpA1 GLN 128 HG2 -0.30 0.04 -0.69 -0.04 2.40 1.42 2cdpA1 GLN 128 HG3 -0.38 0.07 -0.39 -0.04 2.39 1.65 2cdpA1 GLN 128 HE21 -0.02 -0.10 -0.12 -0.04 6.97 6.70 2cdpA1 GLN 128 HE22 -0.09 0.47 -0.35 -0.04 7.69 7.67 2cdpA1 TRP 129 H -0.26 0.37 0.24 -0.55 7.97 7.77 2cdpA1 TRP 129 HA 0.29 0.08 0.79 -0.75 4.62 5.04 2cdpA1 TRP 129 HB2 0.10 0.16 0.01 -0.04 3.23 3.45 2cdpA1 TRP 129 HB3 0.03 0.08 -0.12 -0.04 3.23 3.17 2cdpA1 TRP 129 HD1 -0.03 -0.09 -0.50 -0.04 7.22 6.55 2cdpA1 TRP 129 HE1 -0.09 0.35 -0.26 -0.04 10.20 10.15 2cdpA1 TRP 129 HE3 0.12 0.05 -0.64 -0.04 7.59 7.08 2cdpA1 TRP 129 HZ2 -0.07 0.03 -0.56 -0.04 7.44 6.80 2cdpA1 TRP 129 HZ3 0.08 0.01 -0.20 -0.04 7.13 6.97 2cdpA1 TRP 129 HH2 0.01 0.05 -0.28 -0.04 7.19 6.93 2cdpA1 ASN 130 H 0.62 0.66 0.38 -0.55 8.53 9.64 2cdpA1 ASN 130 HA 0.51 0.25 0.89 -0.75 4.76 5.65 2cdpA1 ASN 130 HB2 0.62 0.11 0.13 -0.04 2.88 3.70 2cdpA1 ASN 130 HB3 0.75 0.04 0.05 -0.04 2.79 3.58 2cdpA1 ASN 130 HD21 -0.17 -0.12 -0.09 -0.04 7.03 6.60 2cdpA1 ASN 130 HD22 0.39 0.16 -0.15 -0.04 7.74 8.10 2cdpA1 LEU 131 H 0.48 0.48 0.27 -0.55 8.37 9.06 2cdpA1 LEU 131 HA 0.24 0.22 1.07 -0.75 4.35 5.14 2cdpA1 LEU 131 HB2 0.33 0.01 -0.34 -0.04 1.64 1.60 2cdpA1 LEU 131 HB3 0.43 -0.03 -0.00 -0.04 1.64 2.00 2cdpA1 LEU 131 HG 0.18 -0.06 -0.35 -0.04 1.64 1.38 2cdpA1 LEU 131 HD13 0.04 0.06 -0.13 -0.04 0.93 0.86 2cdpA1 LEU 131 HD23 0.14 -0.01 -0.18 -0.04 0.89 0.80 2cdpA1 ASP 132 H -0.21 0.76 0.39 -0.55 8.40 8.80 2cdpA1 ASP 132 HA -0.30 0.18 0.67 -0.75 4.63 4.42 2cdpA1 ASP 132 HB2 -1.36 -0.01 0.06 -0.04 2.71 1.36 2cdpA1 ASP 132 HB3 -0.38 0.02 0.29 -0.04 2.70 2.59 2cdpA1 LYS 133 H -0.00 0.33 0.36 -0.55 8.42 8.55 2cdpA1 LYS 133 HA 0.04 0.01 0.87 -0.75 4.32 4.49 2cdpA1 LYS 133 HB2 -0.10 0.18 0.08 -0.04 1.87 1.99 2cdpA1 LYS 133 HB3 -0.06 0.06 -0.18 -0.04 1.79 1.57 2cdpA1 LYS 133 HG2 -0.07 -0.05 -0.10 -0.04 1.46 1.20 2cdpA1 LYS 133 HG3 -0.02 -0.06 -0.23 -0.04 1.46 1.11 2cdpA1 LYS 133 HD2 -0.08 0.02 -0.15 -0.04 1.69 1.45 2cdpA1 LYS 133 HD3 -0.06 0.02 -0.10 -0.04 1.68 1.51 2cdpA1 LYS 133 HE2 -0.02 -0.03 -0.12 -0.04 2.99 2.77 2cdpA1 LYS 133 HE3 -0.04 -0.01 -0.18 -0.04 2.99 2.72 2cdpA1 PHE 134 H -0.21 0.63 0.38 -0.55 8.34 8.59 2cdpA1 PHE 134 HA -0.03 0.17 0.65 -0.75 4.62 4.66 2cdpA1 PHE 134 HB2 -0.16 0.07 0.11 -0.04 3.15 3.13 2cdpA1 PHE 134 HB3 0.19 -0.03 0.06 -0.04 3.06 3.24 2cdpA1 PHE 134 HD2 -0.05 -0.02 -0.23 -0.04 7.28 6.94 2cdpA1 PHE 134 HE2 -0.55 0.02 -0.21 -0.04 7.38 6.60 2cdpA1 PHE 134 HZ -0.31 0.01 -0.18 -0.04 7.32 6.79 2cdpA1 THR 135 H 0.04 0.64 0.41 -0.55 8.28 8.82 2cdpA1 THR 135 HA -0.13 0.31 1.11 -0.75 4.39 4.93 2cdpA1 THR 135 HB -0.03 -0.05 0.03 -0.04 4.32 4.23 2cdpA1 THR 135 HG23 -0.02 0.00 -0.26 -0.04 1.22 0.90 2cdpA1 LEU 136 H -0.03 0.67 0.33 -0.55 8.37 8.80 2cdpA1 LEU 136 HA 0.05 0.27 0.78 -0.75 4.35 4.69 2cdpA1 LEU 136 HB2 -0.10 -0.03 0.15 -0.04 1.64 1.62 2cdpA1 LEU 136 HB3 -0.16 0.01 -0.07 -0.04 1.64 1.38 2cdpA1 LEU 136 HG 0.17 -0.04 -0.23 -0.04 1.64 1.49 2cdpA1 LEU 136 HD13 0.06 0.00 -0.14 -0.04 0.93 0.81 2cdpA1 LEU 136 HD23 0.03 0.02 -0.19 -0.04 0.89 0.71 2cdpA1 SER 137 H 0.10 0.72 0.29 -0.55 8.46 9.03 2cdpA1 SER 137 HA 0.11 0.24 1.11 -0.75 4.49 5.20 2cdpA1 SER 137 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 2cdpA1 SER 137 HB3 -0.01 0.01 0.05 -0.04 3.93 3.94 2cdpA1 ASN 138 H -0.08 0.57 0.20 -0.55 8.53 8.68 2cdpA1 ASN 138 HA -0.26 0.21 0.68 -0.75 4.76 4.63 2cdpA1 ASN 138 HB2 -1.57 -0.07 -0.27 -0.04 2.88 0.93 2cdpA1 ASN 138 HB3 -0.43 0.14 0.02 -0.04 2.79 2.49 2cdpA1 ASN 138 HD21 -0.18 -0.10 0.01 -0.04 7.03 6.73 2cdpA1 ASN 138 HD22 -0.24 0.49 0.01 -0.04 7.74 7.96