============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 17 1.000 42.772 114.080 45.863 -99.200 -91.000 HIS 21 0.900 46.209 106.074 63.482 -99.200 -91.000 PHE 34 1.000 40.125 112.248 52.657 -99.200 -91.000 TRP 38 1.040 48.636 104.505 53.043 -99.200 -91.000 TRP6 38 1.020 49.380 102.937 51.443 -99.200 -91.000 TRP 58 1.040 51.048 86.657 58.230 -99.200 -91.000 TRP6 58 1.020 48.795 86.197 57.627 -99.200 -91.000 PHE 67 1.000 38.928 94.754 66.671 -99.200 -91.000 TYR 83 0.840 52.410 91.780 55.886 -99.200 -91.000 PHE 86 1.000 54.835 81.063 45.785 -99.200 -91.000 PHE 111 1.000 59.313 89.289 56.927 -99.200 -91.000 HIS 118 0.900 64.048 104.932 58.615 -99.200 -91.000 PHE 131 1.000 56.981 93.149 44.316 -99.200 -91.000 PHE 147 1.000 42.258 91.958 47.790 -99.200 -91.000 PHE 156 1.000 62.332 107.253 39.951 -99.200 -91.000 TRP 160 1.040 68.818 100.958 42.340 -99.200 -91.000 TRP6 160 1.020 71.137 100.732 41.833 -99.200 -91.000 TYR 172 0.840 57.404 95.136 39.989 -99.200 -91.000 HIS 182 0.900 57.111 106.537 48.243 -99.200 -91.000 PHE 194 1.000 56.291 105.300 36.183 -99.200 -91.000 TRP 197 1.040 52.456 104.033 33.243 -99.200 -91.000 TRP6 197 1.020 53.451 101.883 33.495 -99.200 -91.000 TYR 210 0.840 55.984 113.638 45.523 -99.200 -91.000 TYR 211 0.840 54.998 119.656 52.350 -99.200 -91.000 HIS 217 0.900 52.996 119.225 37.526 -99.200 -91.000 PHE 218 1.000 51.026 115.548 42.838 -99.200 -91.000 TRP 226 1.040 45.359 113.246 50.727 -99.200 -91.000 TRP6 226 1.020 46.946 114.600 49.550 -99.200 -91.000 HIS 229 0.900 49.999 113.502 55.666 -99.200 -91.000 TYR 246 0.840 54.192 115.580 84.670 -99.200 -91.000 PHE 265 1.000 29.431 107.182 75.918 -99.200 -91.000 TYR 280 0.840 17.208 91.961 68.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pymB1 VAL 5 HA 0.02 -0.08 0.17 -0.75 4.13 3.49 1pymB1 VAL 5 HB 0.02 -0.16 0.11 -0.04 2.12 2.05 1pymB1 VAL 5 HG13 0.02 -0.00 0.03 -0.04 0.97 0.98 1pymB1 VAL 5 HG23 0.03 0.03 -0.14 -0.04 0.95 0.83 1pymB1 LYS 6 H 0.03 0.03 0.09 -0.55 8.42 8.01 1pymB1 LYS 6 HA 0.03 0.07 0.36 -0.75 4.32 4.02 1pymB1 LYS 6 HB2 0.03 0.02 0.17 -0.04 1.87 2.05 1pymB1 LYS 6 HB3 0.03 -0.12 0.08 -0.04 1.79 1.74 1pymB1 LYS 6 HG2 0.04 -0.06 0.04 -0.04 1.46 1.44 1pymB1 LYS 6 HG3 0.03 0.07 0.07 -0.04 1.46 1.59 1pymB1 LYS 6 HD2 0.03 0.03 0.04 -0.04 1.69 1.74 1pymB1 LYS 6 HD3 0.04 -0.06 0.01 -0.04 1.68 1.62 1pymB1 LYS 6 HE2 0.03 0.04 0.03 -0.04 2.99 3.05 1pymB1 LYS 6 HE3 0.04 -0.00 0.02 -0.04 2.99 3.01 1pymB1 LYS 7 H 0.04 0.16 0.19 -0.55 8.42 8.26 1pymB1 LYS 7 HA 0.04 0.18 0.30 -0.75 4.32 4.08 1pymB1 LYS 7 HB2 0.05 -0.01 0.09 -0.04 1.87 1.96 1pymB1 LYS 7 HB3 0.04 -0.11 0.00 -0.04 1.79 1.68 1pymB1 LYS 7 HG2 0.04 0.20 -0.23 -0.04 1.46 1.43 1pymB1 LYS 7 HG3 0.04 -0.08 0.09 -0.04 1.46 1.46 1pymB1 LYS 7 HD2 0.05 0.04 0.05 -0.04 1.69 1.78 1pymB1 LYS 7 HD3 0.05 -0.06 -0.11 -0.04 1.68 1.51 1pymB1 LYS 7 HE2 0.04 -0.07 -0.26 -0.04 2.99 2.66 1pymB1 LYS 7 HE3 0.03 -0.13 0.04 -0.04 2.99 2.89 1pymB1 THR 8 H 0.05 0.07 -0.08 -0.55 8.28 7.77 1pymB1 THR 8 HA 0.01 0.14 0.42 -0.75 4.39 4.21 1pymB1 THR 8 HB 0.08 0.05 -0.55 -0.04 4.32 3.86 1pymB1 THR 8 HG23 0.17 0.04 0.06 -0.04 1.22 1.44 1pymB1 THR 9 H 0.04 0.03 -0.27 -0.55 8.28 7.52 1pymB1 THR 9 HA 0.03 0.08 0.38 -0.75 4.39 4.12 1pymB1 THR 9 HB 0.03 0.17 0.05 -0.04 4.32 4.53 1pymB1 THR 9 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.10 1pymB1 GLN 10 H 0.03 0.60 -0.09 -0.55 8.47 8.47 1pymB1 GLN 10 HA 0.03 -0.04 0.38 -0.75 4.36 3.97 1pymB1 GLN 10 HB2 0.03 0.07 0.13 -0.04 2.15 2.34 1pymB1 GLN 10 HB3 0.04 -0.00 0.04 -0.04 2.02 2.05 1pymB1 GLN 10 HG2 0.03 -0.12 -0.06 -0.04 2.40 2.22 1pymB1 GLN 10 HG3 0.03 0.21 -0.34 -0.04 2.39 2.24 1pymB1 GLN 10 HE21 0.04 0.26 0.19 -0.04 6.97 7.42 1pymB1 GLN 10 HE22 0.04 0.03 -0.04 -0.04 7.69 7.68 1pymB1 LEU 11 H 0.01 0.54 -0.14 -0.55 8.37 8.23 1pymB1 LEU 11 HA 0.01 0.04 0.37 -0.75 4.35 4.02 1pymB1 LEU 11 HB2 -0.00 -0.11 0.01 -0.04 1.64 1.50 1pymB1 LEU 11 HB3 -0.03 0.12 0.11 -0.04 1.64 1.79 1pymB1 LEU 11 HG -0.04 0.10 -0.26 -0.04 1.64 1.40 1pymB1 LEU 11 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.75 1pymB1 LEU 11 HD23 -0.08 -0.02 -0.30 -0.04 0.89 0.45 1pymB1 LYS 12 H 0.00 0.43 -0.15 -0.55 8.42 8.15 1pymB1 LYS 12 HA -0.00 0.01 0.37 -0.75 4.32 3.94 1pymB1 LYS 12 HB2 0.01 0.26 0.19 -0.04 1.87 2.28 1pymB1 LYS 12 HB3 0.01 -0.05 0.09 -0.04 1.79 1.80 1pymB1 LYS 12 HG2 0.02 -0.04 0.00 -0.04 1.46 1.39 1pymB1 LYS 12 HG3 0.01 -0.01 0.03 -0.04 1.46 1.45 1pymB1 LYS 12 HD2 0.03 0.03 0.07 -0.04 1.69 1.77 1pymB1 LYS 12 HD3 0.02 -0.11 -0.01 -0.04 1.68 1.53 1pymB1 LYS 12 HE2 0.02 -0.05 -0.01 -0.04 2.99 2.91 1pymB1 LYS 12 HE3 0.03 0.03 0.02 -0.04 2.99 3.02 1pymB1 GLN 13 H 0.01 0.56 -0.18 -0.55 8.47 8.32 1pymB1 GLN 13 HA 0.01 -0.04 0.28 -0.75 4.36 3.86 1pymB1 GLN 13 HB2 0.02 0.20 0.17 -0.04 2.15 2.50 1pymB1 GLN 13 HB3 0.02 -0.09 0.11 -0.04 2.02 2.02 1pymB1 GLN 13 HG2 0.02 -0.08 0.02 -0.04 2.40 2.31 1pymB1 GLN 13 HG3 0.02 0.01 -0.01 -0.04 2.39 2.37 1pymB1 GLN 13 HE21 0.02 -0.06 -0.06 -0.04 6.97 6.83 1pymB1 GLN 13 HE22 0.02 -0.04 -0.05 -0.04 7.69 7.58 1pymB1 LEU 15 HA -0.02 -0.13 0.26 -0.75 4.35 3.70 1pymB1 LEU 15 HB2 0.00 0.10 0.04 -0.04 1.64 1.74 1pymB1 LEU 15 HB3 0.01 -0.01 -0.05 -0.04 1.64 1.55 1pymB1 LEU 15 HG -0.02 0.21 -0.00 -0.04 1.64 1.79 1pymB1 LEU 15 HD13 -0.01 -0.04 -0.23 -0.04 0.93 0.61 1pymB1 LEU 15 HD23 -0.03 -0.05 -0.14 -0.04 0.89 0.62 1pymB1 ASN 16 H 0.01 0.46 -1.30 -0.55 8.53 7.15 1pymB1 ASN 16 HA 0.02 0.13 0.71 -0.75 4.76 4.87 1pymB1 ASN 16 HB2 0.01 0.07 0.07 -0.04 2.88 3.00 1pymB1 ASN 16 HB3 0.02 -0.16 0.10 -0.04 2.79 2.70 1pymB1 ASN 16 HD21 0.02 -0.08 0.01 -0.04 7.03 6.94 1pymB1 ASN 16 HD22 0.02 0.07 -0.04 -0.04 7.74 7.75 1pymB1 SER 17 H 0.00 0.36 0.27 -0.55 8.46 8.54 1pymB1 SER 17 HA 0.01 -0.11 0.53 -0.75 4.49 4.17 1pymB1 SER 17 HB2 0.01 -0.24 0.09 -0.04 3.95 3.76 1pymB1 SER 17 HB3 0.01 0.15 0.12 -0.04 3.93 4.17 1pymB1 LYS 18 H 0.01 -0.03 0.18 -0.55 8.42 8.03 1pymB1 LYS 18 HA 0.01 0.18 0.46 -0.75 4.32 4.23 1pymB1 LYS 18 HB2 0.01 -0.00 0.14 -0.04 1.87 1.98 1pymB1 LYS 18 HB3 0.01 -0.12 0.13 -0.04 1.79 1.77 1pymB1 LYS 18 HG2 0.02 -0.02 -0.09 -0.04 1.46 1.33 1pymB1 LYS 18 HG3 0.02 0.09 0.05 -0.04 1.46 1.57 1pymB1 LYS 18 HD2 0.01 0.01 0.03 -0.04 1.69 1.69 1pymB1 LYS 18 HD3 0.01 -0.07 0.01 -0.04 1.68 1.58 1pymB1 LYS 18 HE2 0.01 -0.08 -0.00 -0.04 2.99 2.88 1pymB1 LYS 18 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 1pymB1 ASP 19 H 0.01 -0.11 -0.10 -0.55 8.40 7.65 1pymB1 ASP 19 HA 0.01 0.02 0.33 -0.75 4.63 4.23 1pymB1 ASP 19 HB2 0.01 -0.03 -0.04 -0.04 2.71 2.61 1pymB1 ASP 19 HB3 0.02 0.09 -0.14 -0.04 2.70 2.63 1pymB1 LEU 20 H -0.01 -0.05 0.09 -0.55 8.37 7.85 1pymB1 LEU 20 HA -0.16 0.29 0.44 -0.75 4.35 4.17 1pymB1 LEU 20 HB2 -0.05 0.05 0.06 -0.04 1.64 1.65 1pymB1 LEU 20 HB3 -0.06 -0.18 0.11 -0.04 1.64 1.47 1pymB1 LEU 20 HG -0.97 0.07 -0.37 -0.04 1.64 0.33 1pymB1 LEU 20 HD13 -0.27 0.02 -0.30 -0.04 0.93 0.33 1pymB1 LEU 20 HD23 0.11 -0.08 -0.09 -0.04 0.89 0.79 1pymB1 GLU 21 H -0.25 0.75 0.34 -0.55 8.60 8.89 1pymB1 GLU 21 HA -0.08 0.01 0.81 -0.75 4.29 4.26 1pymB1 GLU 21 HB2 -0.11 0.10 0.04 -0.04 2.09 2.08 1pymB1 GLU 21 HB3 -0.02 -0.13 0.02 -0.04 1.99 1.82 1pymB1 GLU 21 HG2 -0.06 0.17 -0.29 -0.04 2.34 2.12 1pymB1 GLU 21 HG3 -0.04 0.10 -0.14 -0.04 2.34 2.22 1pymB1 PHE 22 H 0.20 0.12 0.16 -0.55 8.34 8.26 1pymB1 PHE 22 HA -0.17 0.54 1.11 -0.75 4.62 5.34 1pymB1 PHE 22 HB2 0.35 -0.09 0.06 -0.04 3.15 3.44 1pymB1 PHE 22 HB3 0.37 -0.06 0.00 -0.04 3.06 3.33 1pymB1 PHE 22 HD2 -0.16 -0.03 -0.09 -0.04 7.28 6.96 1pymB1 PHE 22 HE2 0.20 -0.04 -0.09 -0.04 7.38 7.41 1pymB1 PHE 22 HZ 0.20 -0.09 -0.10 -0.04 7.32 7.28 1pymB1 ILE 23 H -0.13 0.57 0.25 -0.55 8.25 8.39 1pymB1 ILE 23 HA 0.15 0.36 0.68 -0.75 4.18 4.61 1pymB1 ILE 23 HB 0.08 -0.13 -0.51 -0.04 1.89 1.29 1pymB1 ILE 23 HG12 -0.15 0.19 -0.16 -0.04 1.49 1.34 1pymB1 ILE 23 HG13 -0.12 -0.17 -0.04 -0.04 1.21 0.84 1pymB1 ILE 23 HG23 0.06 0.01 -0.38 -0.04 0.93 0.59 1pymB1 ILE 23 HD13 0.06 -0.01 -0.25 -0.04 0.88 0.63 1pymB1 GLU 25 HA 0.29 0.14 0.42 -0.75 4.29 4.38 1pymB1 GLU 25 HB2 0.35 0.06 -0.00 -0.04 2.09 2.45 1pymB1 GLU 25 HB3 0.19 -0.28 0.03 -0.04 1.99 1.89 1pymB1 GLU 25 HG2 0.17 0.15 0.02 -0.04 2.34 2.63 1pymB1 GLU 25 HG3 0.20 0.14 -0.05 -0.04 2.34 2.60 1pymB1 ALA 26 H 0.07 0.63 0.33 -0.55 8.40 8.88 1pymB1 ALA 26 HA -0.09 0.04 0.47 -0.75 4.34 4.01 1pymB1 ALA 26 HB3 -0.03 0.03 -0.13 -0.04 1.41 1.24 1pymB1 HIS 27 H -0.50 0.00 0.09 -0.55 8.41 7.46 1pymB1 HIS 27 HA -0.02 0.26 0.87 -0.75 4.63 4.99 1pymB1 HIS 27 HB2 -0.01 0.13 -0.16 -0.04 3.26 3.18 1pymB1 HIS 27 HB3 -0.01 -0.06 -0.30 -0.04 3.20 2.78 1pymB1 HIS 27 HD2 -0.01 0.05 -0.23 -0.04 6.97 6.73 1pymB1 HIS 27 HE1 0.01 0.06 -0.36 -0.04 7.75 7.41 1pymB1 ASN 28 H -0.17 0.10 0.18 -0.55 8.53 8.09 1pymB1 ASN 28 HA 0.01 0.23 0.25 -0.75 4.76 4.50 1pymB1 ASN 28 HB2 -0.02 0.00 0.21 -0.04 2.88 3.04 1pymB1 ASN 28 HB3 0.07 0.27 0.18 -0.04 2.79 3.27 1pymB1 ASN 28 HD21 0.09 0.01 -0.03 -0.04 7.03 7.05 1pymB1 ASN 28 HD22 0.12 0.15 -0.03 -0.04 7.74 7.94 1pymB1 GLY 29 H 0.01 0.23 0.15 -0.55 8.43 8.27 1pymB1 GLY 29 HA2 0.05 0.20 0.34 -0.51 4.01 4.10 1pymB1 GLY 29 HA3 0.07 0.16 0.34 -0.51 4.01 4.07 1pymB1 LEU 30 H -0.02 0.04 -0.18 -0.55 8.37 7.67 1pymB1 LEU 30 HA 0.01 0.22 0.45 -0.75 4.35 4.27 1pymB1 LEU 30 HB2 -0.01 0.04 0.08 -0.04 1.64 1.71 1pymB1 LEU 30 HB3 -0.02 -0.09 0.06 -0.04 1.64 1.55 1pymB1 LEU 30 HG -0.01 -0.01 -0.15 -0.04 1.64 1.44 1pymB1 LEU 30 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 1pymB1 LEU 30 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 1pymB1 SER 31 H -0.11 0.02 -0.15 -0.55 8.46 7.67 1pymB1 SER 31 HA -0.06 0.09 0.43 -0.75 4.49 4.19 1pymB1 SER 31 HB2 -0.23 0.10 0.13 -0.04 3.95 3.91 1pymB1 SER 31 HB3 -0.30 0.05 0.08 -0.04 3.93 3.72 1pymB1 ALA 32 H -0.05 0.48 -0.21 -0.55 8.40 8.08 1pymB1 ALA 32 HA 0.00 -0.01 0.23 -0.75 4.34 3.80 1pymB1 ALA 32 HB3 0.02 0.04 -0.09 -0.04 1.41 1.34 1pymB1 ARG 33 H 0.01 0.41 -0.22 -0.55 8.46 8.11 1pymB1 ARG 33 HA 0.04 0.14 0.51 -0.75 4.34 4.27 1pymB1 ARG 33 HB2 0.04 0.09 0.20 -0.04 1.90 2.19 1pymB1 ARG 33 HB3 0.03 -0.03 0.17 -0.04 1.80 1.92 1pymB1 ARG 33 HG2 0.04 -0.10 0.02 -0.04 1.67 1.58 1pymB1 ARG 33 HG3 0.04 -0.06 0.18 -0.04 1.67 1.79 1pymB1 ARG 33 HD2 0.04 -0.09 0.08 -0.04 3.22 3.21 1pymB1 ARG 33 HD3 0.04 0.23 0.15 -0.04 3.22 3.60 1pymB1 ILE 34 H 0.01 0.48 -0.06 -0.55 8.25 8.13 1pymB1 ILE 34 HA 0.04 0.03 0.50 -0.75 4.18 3.99 1pymB1 ILE 34 HB 0.01 -0.01 0.18 -0.04 1.89 2.03 1pymB1 ILE 34 HG12 0.02 -0.03 0.03 -0.04 1.49 1.47 1pymB1 ILE 34 HG13 0.01 0.12 0.06 -0.04 1.21 1.37 1pymB1 ILE 34 HG23 0.04 -0.01 -0.11 -0.04 0.93 0.81 1pymB1 ILE 34 HD13 0.00 -0.05 -0.10 -0.04 0.88 0.69 1pymB1 VAL 35 H 0.03 0.62 -0.09 -0.55 8.24 8.26 1pymB1 VAL 35 HA 0.14 -0.04 0.34 -0.75 4.13 3.81 1pymB1 VAL 35 HB 0.03 0.12 0.14 -0.04 2.12 2.37 1pymB1 VAL 35 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1pymB1 VAL 35 HG23 -0.01 -0.00 0.04 -0.04 0.95 0.94 1pymB1 GLN 36 H 0.07 0.54 -0.13 -0.55 8.47 8.40 1pymB1 GLN 36 HA 0.12 0.14 0.45 -0.75 4.36 4.32 1pymB1 GLN 36 HB2 0.07 -0.05 0.15 -0.04 2.15 2.28 1pymB1 GLN 36 HB3 0.06 0.18 0.24 -0.04 2.02 2.46 1pymB1 GLN 36 HG2 0.06 0.02 -0.24 -0.04 2.40 2.19 1pymB1 GLN 36 HG3 0.07 0.03 0.05 -0.04 2.39 2.50 1pymB1 GLN 36 HE21 0.04 0.07 0.08 -0.04 6.97 7.12 1pymB1 GLN 36 HE22 0.05 0.07 0.09 -0.04 7.69 7.85 1pymB1 GLU 37 H 0.07 0.50 -0.14 -0.55 8.60 8.48 1pymB1 GLU 37 HA 0.05 0.03 0.38 -0.75 4.29 3.99 1pymB1 GLU 37 HB2 0.05 0.05 0.18 -0.04 2.09 2.32 1pymB1 GLU 37 HB3 0.04 -0.09 0.05 -0.04 1.99 1.94 1pymB1 GLU 37 HG2 0.04 -0.03 0.05 -0.04 2.34 2.36 1pymB1 GLU 37 HG3 0.04 0.25 0.11 -0.04 2.34 2.69 1pymB1 ALA 38 H 0.10 0.46 -0.25 -0.55 8.40 8.16 1pymB1 ALA 38 HA 0.04 -0.02 0.49 -0.75 4.34 4.10 1pymB1 ALA 38 HB3 0.16 -0.00 0.10 -0.04 1.41 1.63 1pymB1 GLY 39 H 0.09 0.49 -0.40 -0.55 8.43 8.07 1pymB1 GLY 39 HA2 0.03 0.04 0.28 -0.51 4.01 3.85 1pymB1 GLY 39 HA3 -0.03 0.07 0.78 -0.51 4.01 4.31 1pymB1 PHE 40 H 0.27 0.17 -0.03 -0.55 8.34 8.19 1pymB1 PHE 40 HA 0.10 0.01 0.49 -0.75 4.62 4.46 1pymB1 PHE 40 HB2 0.09 0.11 0.09 -0.04 3.15 3.40 1pymB1 PHE 40 HB3 0.12 0.06 0.06 -0.04 3.06 3.26 1pymB1 PHE 40 HD2 0.14 0.10 0.00 -0.04 7.28 7.48 1pymB1 PHE 40 HE2 0.25 -0.03 -0.06 -0.04 7.38 7.49 1pymB1 PHE 40 HZ 0.00 -0.06 -0.05 -0.04 7.32 7.17 1pymB1 LYS 41 H 0.27 0.13 0.24 -0.55 8.42 8.51 1pymB1 LYS 41 HA 0.12 0.16 0.69 -0.75 4.32 4.54 1pymB1 LYS 41 HB2 0.14 0.01 0.11 -0.04 1.87 2.09 1pymB1 LYS 41 HB3 0.09 0.01 0.14 -0.04 1.79 1.99 1pymB1 LYS 41 HG2 0.07 -0.01 0.05 -0.04 1.46 1.53 1pymB1 LYS 41 HG3 0.09 0.07 0.06 -0.04 1.46 1.64 1pymB1 LYS 41 HD2 0.07 -0.04 0.03 -0.04 1.69 1.70 1pymB1 LYS 41 HD3 0.11 -0.02 0.06 -0.04 1.68 1.79 1pymB1 LYS 41 HE2 0.07 0.06 0.01 -0.04 2.99 3.08 1pymB1 LYS 41 HE3 0.05 -0.03 0.02 -0.04 2.99 3.00 1pymB1 GLY 42 H 0.23 0.16 -0.07 -0.55 8.43 8.20 1pymB1 GLY 42 HA2 0.09 0.25 0.43 -0.51 4.01 4.27 1pymB1 GLY 42 HA3 0.10 0.03 0.24 -0.51 4.01 3.87 1pymB1 ILE 43 H 0.08 0.66 0.29 -0.55 8.25 8.73 1pymB1 ILE 43 HA 0.06 0.12 0.86 -0.75 4.18 4.47 1pymB1 ILE 43 HB 0.06 0.07 -0.02 -0.04 1.89 1.96 1pymB1 ILE 43 HG12 0.04 -0.02 -0.19 -0.04 1.49 1.28 1pymB1 ILE 43 HG13 0.07 0.00 -0.56 -0.04 1.21 0.69 1pymB1 ILE 43 HG23 0.05 -0.05 -0.31 -0.04 0.93 0.58 1pymB1 ILE 43 HD13 0.05 0.02 -0.16 -0.04 0.88 0.76 1pymB1 TRP 44 H 0.23 0.27 0.08 -0.55 7.97 8.00 1pymB1 TRP 44 HA -0.02 0.23 0.79 -0.75 4.62 4.87 1pymB1 TRP 44 HB2 -0.03 0.07 -0.11 -0.04 3.23 3.12 1pymB1 TRP 44 HB3 -0.01 0.12 -0.06 -0.04 3.23 3.24 1pymB1 TRP 44 HD1 0.02 0.08 0.04 -0.04 7.22 7.31 1pymB1 TRP 44 HE1 -0.02 -0.08 0.04 -0.04 10.20 10.10 1pymB1 TRP 44 HE3 -0.04 0.14 -0.12 -0.04 7.59 7.53 1pymB1 TRP 44 HZ2 -0.07 -0.10 -0.04 -0.04 7.44 7.19 1pymB1 TRP 44 HZ3 -0.05 0.05 -0.25 -0.04 7.13 6.84 1pymB1 TRP 44 HH2 -0.07 -0.02 -0.11 -0.04 7.19 6.95 1pymB1 GLY 45 H -0.12 0.92 0.15 -0.55 8.43 8.84 1pymB1 GLY 45 HA2 -0.12 0.22 0.74 -0.51 4.01 4.35 1pymB1 GLY 45 HA3 -0.16 0.02 0.33 -0.51 4.01 3.69 1pymB1 SER 46 H -0.25 0.47 0.08 -0.55 8.46 8.21 1pymB1 SER 46 HA -1.05 0.02 0.39 -0.75 4.49 3.10 1pymB1 SER 46 HB2 0.13 0.33 0.20 -0.04 3.95 4.57 1pymB1 SER 46 HB3 -0.01 0.01 0.19 -0.04 3.93 4.08 1pymB1 GLY 47 H -0.30 0.16 0.28 -0.55 8.43 8.02 1pymB1 GLY 47 HA2 -0.07 0.17 0.34 -0.51 4.01 3.94 1pymB1 GLY 47 HA3 -0.06 0.06 0.38 -0.51 4.01 3.87 1pymB1 LEU 48 H -0.01 0.10 -0.01 -0.55 8.37 7.91 1pymB1 LEU 48 HA 0.00 0.06 0.47 -0.75 4.35 4.12 1pymB1 LEU 48 HB2 0.03 -0.01 0.11 -0.04 1.64 1.73 1pymB1 LEU 48 HB3 0.04 0.02 0.08 -0.04 1.64 1.73 1pymB1 LEU 48 HG -0.02 0.04 -0.37 -0.04 1.64 1.25 1pymB1 LEU 48 HD13 -0.01 0.00 0.07 -0.04 0.93 0.94 1pymB1 LEU 48 HD23 -0.02 0.01 -0.03 -0.04 0.89 0.81 1pymB1 SER 49 H -0.01 0.09 -0.25 -0.55 8.46 7.74 1pymB1 SER 49 HA -0.07 0.07 0.51 -0.75 4.49 4.25 1pymB1 SER 49 HB2 0.06 0.16 0.03 -0.04 3.95 4.16 1pymB1 SER 49 HB3 0.00 -0.03 -0.02 -0.04 3.93 3.84 1pymB1 VAL 50 H -0.02 0.58 -0.08 -0.55 8.24 8.17 1pymB1 VAL 50 HA 0.03 0.17 0.61 -0.75 4.13 4.19 1pymB1 VAL 50 HB -0.01 0.00 0.10 -0.04 2.12 2.17 1pymB1 VAL 50 HG13 0.01 -0.01 -0.15 -0.04 0.97 0.78 1pymB1 VAL 50 HG23 0.01 0.04 -0.02 -0.04 0.95 0.94 1pymB1 SER 51 H -0.01 0.55 -0.12 -0.55 8.46 8.34 1pymB1 SER 51 HA 0.00 0.00 0.37 -0.75 4.49 4.11 1pymB1 SER 51 HB2 0.01 0.01 -0.32 -0.04 3.95 3.61 1pymB1 SER 51 HB3 0.02 -0.08 0.04 -0.04 3.93 3.87 1pymB1 ALA 52 H -0.03 0.53 -0.15 -0.55 8.40 8.20 1pymB1 ALA 52 HA -0.03 0.13 0.36 -0.75 4.34 4.05 1pymB1 ALA 52 HB3 -0.07 -0.02 0.09 -0.04 1.41 1.37 1pymB1 GLN 53 H -0.09 0.56 -0.15 -0.55 8.47 8.25 1pymB1 GLN 53 HA -0.09 0.01 0.38 -0.75 4.36 3.91 1pymB1 GLN 53 HB2 -0.01 -0.07 0.11 -0.04 2.15 2.13 1pymB1 GLN 53 HB3 -0.20 -0.07 0.14 -0.04 2.02 1.85 1pymB1 GLN 53 HG2 0.07 0.04 0.16 -0.04 2.40 2.63 1pymB1 GLN 53 HG3 -0.01 0.29 0.19 -0.04 2.39 2.82 1pymB1 GLN 53 HE21 0.01 -0.13 0.08 -0.04 6.97 6.89 1pymB1 GLN 53 HE22 0.06 0.28 0.21 -0.04 7.69 8.20 1pymB1 LEU 54 H -0.03 0.32 -0.52 -0.55 8.37 7.59 1pymB1 LEU 54 HA -0.02 0.03 0.44 -0.75 4.35 4.05 1pymB1 LEU 54 HB2 -0.01 0.09 0.10 -0.04 1.64 1.78 1pymB1 LEU 54 HB3 -0.02 -0.09 0.08 -0.04 1.64 1.57 1pymB1 LEU 54 HG -0.01 0.27 0.05 -0.04 1.64 1.92 1pymB1 LEU 54 HD13 -0.01 -0.05 -0.08 -0.04 0.93 0.75 1pymB1 LEU 54 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.81 1pymB1 GLY 55 H -0.03 0.51 -0.36 -0.55 8.43 8.00 1pymB1 GLY 55 HA2 -0.02 0.03 0.31 -0.51 4.01 3.82 1pymB1 GLY 55 HA3 -0.02 0.06 0.52 -0.51 4.01 4.06 1pymB1 VAL 56 H -0.01 0.36 -0.07 -0.55 8.24 7.96 1pymB1 VAL 56 HA -0.01 0.18 0.81 -0.75 4.13 4.35 1pymB1 VAL 56 HB -0.00 -0.14 0.12 -0.04 2.12 2.06 1pymB1 VAL 56 HG13 -0.01 0.05 -0.17 -0.04 0.97 0.79 1pymB1 VAL 56 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.85 1pymB1 ARG 57 H 0.00 0.11 0.11 -0.55 8.46 8.14 1pymB1 ARG 57 HA 0.01 0.21 0.65 -0.75 4.34 4.46 1pymB1 ARG 57 HB2 0.00 -0.01 -0.01 -0.04 1.90 1.84 1pymB1 ARG 57 HB3 0.02 -0.03 -0.03 -0.04 1.80 1.72 1pymB1 ARG 57 HG2 0.01 0.03 -0.02 -0.04 1.67 1.65 1pymB1 ARG 57 HG3 0.00 0.04 -0.08 -0.04 1.67 1.59 1pymB1 ARG 57 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.16 1pymB1 ARG 57 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 1pymB1 ASP 58 H 0.04 0.20 0.09 -0.55 8.40 8.18 1pymB1 ASP 58 HA 0.03 0.09 0.42 -0.75 4.63 4.41 1pymB1 ASP 58 HB2 0.02 0.07 0.14 -0.04 2.71 2.90 1pymB1 ASP 58 HB3 0.05 -0.01 0.23 -0.04 2.70 2.92 1pymB1 SER 59 H 0.02 0.43 -0.13 -0.55 8.46 8.23 1pymB1 SER 59 HA -0.02 0.47 0.77 -0.75 4.49 4.96 1pymB1 SER 59 HB2 -0.02 -0.04 -0.12 -0.04 3.95 3.73 1pymB1 SER 59 HB3 -0.05 0.11 0.08 -0.04 3.93 4.04 1pymB1 ASN 60 H 0.04 0.06 0.03 -0.55 8.53 8.11 1pymB1 ASN 60 HA 0.14 0.05 0.30 -0.75 4.76 4.51 1pymB1 ASN 60 HB2 -0.31 0.14 -0.19 -0.04 2.88 2.48 1pymB1 ASN 60 HB3 0.13 0.06 0.20 -0.04 2.79 3.13 1pymB1 ASN 60 HD21 0.26 -0.08 -0.01 -0.04 7.03 7.15 1pymB1 ASN 60 HD22 0.44 0.12 0.02 -0.04 7.74 8.27 1pymB1 GLU 61 H 0.03 -0.03 -0.10 -0.55 8.60 7.95 1pymB1 GLU 61 HA 0.02 0.16 0.57 -0.75 4.29 4.28 1pymB1 GLU 61 HB2 0.01 -0.07 0.13 -0.04 2.09 2.12 1pymB1 GLU 61 HB3 0.01 0.03 -0.02 -0.04 1.99 1.97 1pymB1 GLU 61 HG2 -0.00 0.08 -0.02 -0.04 2.34 2.35 1pymB1 GLU 61 HG3 -0.01 0.01 -0.20 -0.04 2.34 2.10 1pymB1 ALA 62 H 0.03 0.00 0.06 -0.55 8.40 7.94 1pymB1 ALA 62 HA -0.00 0.08 0.51 -0.75 4.34 4.17 1pymB1 ALA 62 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 1pymB1 SER 63 H -0.05 0.07 0.14 -0.55 8.46 8.08 1pymB1 SER 63 HA 0.05 0.28 0.52 -0.75 4.49 4.58 1pymB1 SER 63 HB2 -0.15 0.01 0.15 -0.04 3.95 3.92 1pymB1 SER 63 HB3 -0.07 0.15 0.13 -0.04 3.93 4.10 1pymB1 TRP 64 H 0.04 0.24 0.16 -0.55 7.97 7.86 1pymB1 TRP 64 HA -0.67 0.08 0.28 -0.75 4.62 3.56 1pymB1 TRP 64 HB2 -1.09 0.06 0.05 -0.04 3.23 2.22 1pymB1 TRP 64 HB3 -0.75 0.03 0.12 -0.04 3.23 2.59 1pymB1 TRP 64 HD1 -0.13 0.02 0.10 -0.04 7.22 7.18 1pymB1 TRP 64 HE1 -0.09 0.02 0.01 -0.04 10.20 10.10 1pymB1 TRP 64 HE3 -0.16 -0.04 -0.20 -0.04 7.59 7.15 1pymB1 TRP 64 HZ2 -0.06 0.01 -0.05 -0.04 7.44 7.30 1pymB1 TRP 64 HZ3 -0.05 0.05 -0.08 -0.04 7.13 7.00 1pymB1 TRP 64 HH2 -0.05 0.06 -0.10 -0.04 7.19 7.05 1pymB1 THR 65 H -0.91 0.06 -0.24 -0.55 8.28 6.64 1pymB1 THR 65 HA -0.66 0.19 0.58 -0.75 4.39 3.75 1pymB1 THR 65 HB -0.50 0.08 -0.00 -0.04 4.32 3.85 1pymB1 THR 65 HG23 -1.77 0.02 -0.03 -0.04 1.22 -0.61 1pymB1 GLN 66 H -0.24 0.11 -0.28 -0.55 8.47 7.51 1pymB1 GLN 66 HA -0.09 0.11 0.48 -0.75 4.36 4.10 1pymB1 GLN 66 HB2 -0.08 0.05 0.11 -0.04 2.15 2.18 1pymB1 GLN 66 HB3 -0.05 0.06 0.01 -0.04 2.02 2.00 1pymB1 GLN 66 HG2 -0.08 0.08 0.03 -0.04 2.40 2.40 1pymB1 GLN 66 HG3 -0.13 -0.08 0.03 -0.04 2.39 2.16 1pymB1 GLN 66 HE21 -0.04 0.05 0.03 -0.04 6.97 6.97 1pymB1 GLN 66 HE22 -0.05 0.04 0.02 -0.04 7.69 7.66 1pymB1 VAL 67 H -0.10 0.41 -0.21 -0.55 8.24 7.79 1pymB1 VAL 67 HA 0.00 0.03 0.33 -0.75 4.13 3.75 1pymB1 VAL 67 HB -0.07 0.11 0.08 -0.04 2.12 2.20 1pymB1 VAL 67 HG13 0.10 0.00 -0.14 -0.04 0.97 0.89 1pymB1 VAL 67 HG23 0.03 0.00 -0.11 -0.04 0.95 0.84 1pymB1 VAL 68 H -0.05 0.48 -0.19 -0.55 8.24 7.93 1pymB1 VAL 68 HA 0.06 0.02 0.27 -0.75 4.13 3.73 1pymB1 VAL 68 HB -0.05 -0.01 0.11 -0.04 2.12 2.12 1pymB1 VAL 68 HG13 0.07 0.01 -0.16 -0.04 0.97 0.85 1pymB1 VAL 68 HG23 0.29 0.04 -0.01 -0.04 0.95 1.23 1pymB1 GLU 69 H -0.04 0.44 -0.31 -0.55 8.60 8.15 1pymB1 GLU 69 HA 0.01 0.07 0.45 -0.75 4.29 4.06 1pymB1 GLU 69 HB2 -0.02 0.04 0.12 -0.04 2.09 2.19 1pymB1 GLU 69 HB3 0.05 0.02 0.10 -0.04 1.99 2.12 1pymB1 GLU 69 HG2 0.35 -0.02 -0.09 -0.04 2.34 2.54 1pymB1 GLU 69 HG3 0.06 0.01 0.09 -0.04 2.34 2.45 1pymB1 VAL 70 H 0.05 0.47 -0.14 -0.55 8.24 8.07 1pymB1 VAL 70 HA 0.13 -0.05 0.41 -0.75 4.13 3.88 1pymB1 VAL 70 HB 0.04 0.12 0.14 -0.04 2.12 2.39 1pymB1 VAL 70 HG13 0.04 -0.03 -0.17 -0.04 0.97 0.78 1pymB1 VAL 70 HG23 0.01 0.05 0.06 -0.04 0.95 1.02 1pymB1 LEU 71 H 0.06 0.54 -0.14 -0.55 8.37 8.28 1pymB1 LEU 71 HA 0.05 -0.03 0.31 -0.75 4.35 3.92 1pymB1 LEU 71 HB2 0.06 0.03 0.05 -0.04 1.64 1.73 1pymB1 LEU 71 HB3 0.06 0.03 -0.09 -0.04 1.64 1.60 1pymB1 LEU 71 HG 0.03 -0.03 -0.09 -0.04 1.64 1.52 1pymB1 LEU 71 HD13 0.02 -0.04 -0.11 -0.04 0.93 0.76 1pymB1 LEU 71 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1pymB1 GLU 72 H 0.04 0.36 -0.23 -0.55 8.60 8.22 1pymB1 GLU 72 HA -0.01 0.13 0.52 -0.75 4.29 4.18 1pymB1 GLU 72 HB2 -0.05 -0.02 0.12 -0.04 2.09 2.10 1pymB1 GLU 72 HB3 -0.10 0.06 0.19 -0.04 1.99 2.09 1pymB1 GLU 72 HG2 -0.29 -0.02 -0.26 -0.04 2.34 1.73 1pymB1 GLU 72 HG3 -0.11 0.07 0.06 -0.04 2.34 2.32 1pymB1 PHE 73 H 0.16 0.46 -0.12 -0.55 8.34 8.29 1pymB1 PHE 73 HA 0.00 0.02 0.31 -0.75 4.62 4.19 1pymB1 PHE 73 HB2 -0.00 0.21 0.22 -0.04 3.15 3.54 1pymB1 PHE 73 HB3 0.00 -0.20 0.16 -0.04 3.06 2.98 1pymB1 PHE 73 HD2 -0.00 0.14 0.04 -0.04 7.28 7.42 1pymB1 PHE 73 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.29 1pymB1 PHE 73 HZ -0.01 -0.03 -0.00 -0.04 7.32 7.24 1pymB1 SER 75 HA 0.04 -0.11 0.31 -0.75 4.49 3.98 1pymB1 SER 75 HB2 0.04 -0.17 0.02 -0.04 3.95 3.80 1pymB1 SER 75 HB3 0.02 0.08 0.19 -0.04 3.93 4.18 1pymB1 ASP 76 H 0.01 0.65 -0.69 -0.55 8.40 7.82 1pymB1 ASP 76 HA 0.00 0.02 0.40 -0.75 4.63 4.30 1pymB1 ASP 76 HB2 -0.00 0.09 0.13 -0.04 2.71 2.88 1pymB1 ASP 76 HB3 -0.00 -0.12 0.01 -0.04 2.70 2.54 1pymB1 ALA 77 H 0.05 0.31 0.21 -0.55 8.40 8.42 1pymB1 ALA 77 HA 0.05 0.15 0.87 -0.75 4.34 4.66 1pymB1 ALA 77 HB3 0.06 -0.05 0.12 -0.04 1.41 1.50 1pymB1 SER 78 H 0.04 0.53 -0.33 -0.55 8.46 8.15 1pymB1 SER 78 HA 0.04 0.11 0.87 -0.75 4.49 4.76 1pymB1 SER 78 HB2 0.05 -0.10 0.06 -0.04 3.95 3.91 1pymB1 SER 78 HB3 0.04 -0.04 -0.33 -0.04 3.93 3.56 1pymB1 ASP 79 H 0.05 0.04 0.16 -0.55 8.40 8.11 1pymB1 ASP 79 HA 0.04 0.21 0.90 -0.75 4.63 5.03 1pymB1 ASP 79 HB2 0.04 -0.02 0.03 -0.04 2.71 2.72 1pymB1 ASP 79 HB3 0.04 0.03 0.07 -0.04 2.70 2.80 1pymB1 VAL 80 H 0.06 -0.09 0.07 -0.55 8.24 7.73 1pymB1 VAL 80 HA 0.06 0.21 0.68 -0.75 4.13 4.32 1pymB1 VAL 80 HB 0.08 0.29 -0.25 -0.04 2.12 2.21 1pymB1 VAL 80 HG13 0.08 0.04 0.01 -0.04 0.97 1.06 1pymB1 VAL 80 HG23 0.09 -0.04 -0.22 -0.04 0.95 0.74 1pymB1 PRO 81 HA 0.04 0.08 0.50 -0.51 4.44 4.56 1pymB1 PRO 81 HB2 0.02 -0.04 -0.09 -0.04 2.28 2.12 1pymB1 PRO 81 HB3 0.03 0.22 0.16 -0.04 2.02 2.39 1pymB1 PRO 81 HG2 0.05 -0.11 0.16 -0.04 2.03 2.09 1pymB1 PRO 81 HG3 0.04 0.08 -0.05 -0.04 2.03 2.06 1pymB1 PRO 81 HD2 0.06 0.32 0.31 -0.04 3.68 4.34 1pymB1 PRO 81 HD3 0.04 0.13 0.21 -0.04 3.65 4.00 1pymB1 ILE 82 H 0.04 0.13 0.26 -0.55 8.25 8.13 1pymB1 ILE 82 HA 0.06 0.20 0.98 -0.75 4.18 4.67 1pymB1 ILE 82 HB 0.04 -0.04 0.11 -0.04 1.89 1.96 1pymB1 ILE 82 HG12 0.04 -0.10 -0.15 -0.04 1.49 1.24 1pymB1 ILE 82 HG13 0.05 0.12 -0.24 -0.04 1.21 1.09 1pymB1 ILE 82 HG23 0.02 -0.04 -0.32 -0.04 0.93 0.55 1pymB1 ILE 82 HD13 0.04 0.01 -0.04 -0.04 0.88 0.84 1pymB1 LEU 83 H 0.11 0.77 0.25 -0.55 8.37 8.96 1pymB1 LEU 83 HA 0.01 0.17 0.77 -0.75 4.35 4.55 1pymB1 LEU 83 HB2 0.08 0.13 -0.10 -0.04 1.64 1.70 1pymB1 LEU 83 HB3 0.27 -0.01 0.08 -0.04 1.64 1.93 1pymB1 LEU 83 HG 0.40 -0.13 -0.41 -0.04 1.64 1.46 1pymB1 LEU 83 HD13 0.03 0.03 -0.43 -0.04 0.93 0.53 1pymB1 LEU 83 HD23 0.15 0.01 -0.22 -0.04 0.89 0.79 1pymB1 LEU 84 H 0.00 0.73 0.18 -0.55 8.37 8.74 1pymB1 LEU 84 HA -0.17 0.06 0.88 -0.75 4.35 4.36 1pymB1 LEU 84 HB2 0.02 0.05 0.02 -0.04 1.64 1.69 1pymB1 LEU 84 HB3 0.05 0.09 0.14 -0.04 1.64 1.88 1pymB1 LEU 84 HG -0.01 -0.14 -0.85 -0.04 1.64 0.60 1pymB1 LEU 84 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.81 1pymB1 LEU 84 HD23 0.18 -0.00 -0.15 -0.04 0.89 0.88 1pymB1 ASP 85 H -0.58 0.66 0.25 -0.55 8.40 8.19 1pymB1 ASP 85 HA -0.35 0.13 0.67 -0.75 4.63 4.32 1pymB1 ASP 85 HB2 -2.08 0.05 0.09 -0.04 2.71 0.73 1pymB1 ASP 85 HB3 -0.70 0.13 0.43 -0.04 2.70 2.52 1pymB1 ALA 86 H -0.07 0.61 0.18 -0.55 8.40 8.57 1pymB1 ALA 86 HA -0.03 0.11 0.57 -0.75 4.34 4.24 1pymB1 ALA 86 HB3 -0.04 0.03 -0.05 -0.04 1.41 1.31 1pymB1 ASP 87 H -0.11 0.09 -0.40 -0.55 8.40 7.44 1pymB1 ASP 87 HA -0.04 0.03 0.26 -0.75 4.63 4.12 1pymB1 ASP 87 HB2 -0.26 0.05 -0.07 -0.04 2.71 2.39 1pymB1 ASP 87 HB3 -0.03 -0.05 0.16 -0.04 2.70 2.75 1pymB1 THR 88 H -0.04 0.04 0.20 -0.55 8.28 7.92 1pymB1 THR 88 HA 0.07 0.30 0.80 -0.75 4.39 4.80 1pymB1 THR 88 HB 0.12 0.20 0.17 -0.04 4.32 4.76 1pymB1 THR 88 HG23 0.04 -0.02 -0.29 -0.04 1.22 0.91 1pymB1 GLY 89 H -0.36 0.62 -0.18 -0.55 8.43 7.97 1pymB1 GLY 89 HA2 -0.25 0.08 0.23 -0.51 4.01 3.56 1pymB1 GLY 89 HA3 -0.13 0.20 0.79 -0.51 4.01 4.36 1pymB1 TYR 90 H -0.23 -0.07 -0.03 -0.55 8.29 7.41 1pymB1 TYR 90 HA 0.16 -0.05 0.26 -0.75 4.56 4.18 1pymB1 TYR 90 HB2 -0.31 0.24 0.04 -0.04 3.06 2.99 1pymB1 TYR 90 HB3 -0.02 -0.06 0.18 -0.04 2.98 3.04 1pymB1 TYR 90 HD2 0.08 0.07 -0.14 -0.04 7.15 7.13 1pymB1 TYR 90 HE2 0.11 0.01 -0.10 -0.04 6.85 6.83 1pymB1 GLY 91 H -0.09 0.21 -0.30 -0.55 8.43 7.71 1pymB1 GLY 91 HA2 -0.30 0.01 0.27 -0.51 4.01 3.48 1pymB1 GLY 91 HA3 -0.33 0.11 0.66 -0.51 4.01 3.94 1pymB1 ASN 92 H -0.20 0.05 0.09 -0.55 8.53 7.93 1pymB1 ASN 92 HA -0.04 0.29 0.65 -0.75 4.76 4.90 1pymB1 ASN 92 HB2 0.03 0.00 0.19 -0.04 2.88 3.06 1pymB1 ASN 92 HB3 -0.05 0.07 0.07 -0.04 2.79 2.84 1pymB1 ASN 92 HD21 -0.20 0.06 0.03 -0.04 7.03 6.87 1pymB1 ASN 92 HD22 -0.03 0.07 0.04 -0.04 7.74 7.79 1pymB1 PHE 93 H 0.15 0.19 0.15 -0.55 8.34 8.28 1pymB1 PHE 93 HA -0.13 0.15 0.36 -0.75 4.62 4.24 1pymB1 PHE 93 HB2 -0.10 0.13 0.08 -0.04 3.15 3.22 1pymB1 PHE 93 HB3 -0.09 0.02 0.09 -0.04 3.06 3.03 1pymB1 PHE 93 HD2 -0.06 0.01 -0.09 -0.04 7.28 7.10 1pymB1 PHE 93 HE2 -0.04 0.04 -0.03 -0.04 7.38 7.30 1pymB1 PHE 93 HZ -0.04 0.04 -0.02 -0.04 7.32 7.26 1pymB1 ASN 94 H -1.22 0.01 -0.32 -0.55 8.53 6.45 1pymB1 ASN 94 HA -0.50 0.16 0.42 -0.75 4.76 4.09 1pymB1 ASN 94 HB2 -1.17 0.01 0.05 -0.04 2.88 1.73 1pymB1 ASN 94 HB3 -0.54 -0.05 0.02 -0.04 2.79 2.17 1pymB1 ASN 94 HD21 -0.14 0.04 -0.06 -0.04 7.03 6.83 1pymB1 ASN 94 HD22 -0.22 -0.04 -0.08 -0.04 7.74 7.36 1pymB1 ASN 95 H -0.38 0.02 -0.21 -0.55 8.53 7.41 1pymB1 ASN 95 HA -0.40 0.03 0.42 -0.75 4.76 4.06 1pymB1 ASN 95 HB2 -0.28 0.06 -0.15 -0.04 2.88 2.46 1pymB1 ASN 95 HB3 -0.37 0.16 -0.15 -0.04 2.79 2.38 1pymB1 ASN 95 HD21 -0.17 -0.00 0.02 -0.04 7.03 6.83 1pymB1 ASN 95 HD22 -0.30 0.03 0.03 -0.04 7.74 7.45 1pymB1 ALA 96 H -0.24 0.36 -0.32 -0.55 8.40 7.65 1pymB1 ALA 96 HA -0.18 0.06 0.33 -0.75 4.34 3.80 1pymB1 ALA 96 HB3 -0.12 0.03 0.02 -0.04 1.41 1.30 1pymB1 ARG 97 H -0.16 0.47 -0.13 -0.55 8.46 8.10 1pymB1 ARG 97 HA -0.09 0.09 0.44 -0.75 4.34 4.02 1pymB1 ARG 97 HB2 -0.04 0.05 0.02 -0.04 1.90 1.89 1pymB1 ARG 97 HB3 -0.01 0.02 -0.08 -0.04 1.80 1.69 1pymB1 ARG 97 HG2 -0.11 0.03 0.20 -0.04 1.67 1.75 1pymB1 ARG 97 HG3 -0.10 0.02 -0.01 -0.04 1.67 1.54 1pymB1 ARG 97 HD2 0.02 0.06 -0.05 -0.04 3.22 3.22 1pymB1 ARG 97 HD3 0.16 -0.02 -0.07 -0.04 3.22 3.26 1pymB1 ARG 98 H -0.23 0.46 -0.23 -0.55 8.46 7.91 1pymB1 ARG 98 HA -0.12 0.04 0.40 -0.75 4.34 3.90 1pymB1 ARG 98 HB2 -0.19 0.03 0.10 -0.04 1.90 1.80 1pymB1 ARG 98 HB3 -0.44 0.06 0.10 -0.04 1.80 1.48 1pymB1 ARG 98 HG2 -0.08 -0.03 -0.18 -0.04 1.67 1.34 1pymB1 ARG 98 HG3 -0.02 -0.00 0.03 -0.04 1.67 1.64 1pymB1 ARG 98 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.15 1pymB1 ARG 98 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 1pymB1 LEU 99 H -0.42 0.53 -0.19 -0.55 8.37 7.74 1pymB1 LEU 99 HA -0.27 -0.07 0.39 -0.75 4.35 3.65 1pymB1 LEU 99 HB2 -0.44 -0.04 0.05 -0.04 1.64 1.16 1pymB1 LEU 99 HB3 -0.19 0.20 0.16 -0.04 1.64 1.77 1pymB1 LEU 99 HG 0.07 0.03 -0.36 -0.04 1.64 1.34 1pymB1 LEU 99 HD13 0.25 -0.04 -0.05 -0.04 0.93 1.06 1pymB1 LEU 99 HD23 0.16 -0.01 -0.10 -0.04 0.89 0.90 1pymB1 VAL 100 H -0.12 0.63 -0.15 -0.55 8.24 8.05 1pymB1 VAL 100 HA -0.13 -0.04 0.34 -0.75 4.13 3.55 1pymB1 VAL 100 HB -0.13 0.14 0.11 -0.04 2.12 2.20 1pymB1 VAL 100 HG13 -0.44 0.03 -0.18 -0.04 0.97 0.33 1pymB1 VAL 100 HG23 0.02 0.04 -0.02 -0.04 0.95 0.96 1pymB1 ARG 101 H -0.13 0.50 -0.17 -0.55 8.46 8.11 1pymB1 ARG 101 HA -0.15 0.02 0.44 -0.75 4.34 3.90 1pymB1 ARG 101 HB2 -0.08 0.09 0.12 -0.04 1.90 1.99 1pymB1 ARG 101 HB3 -0.05 0.05 0.15 -0.04 1.80 1.91 1pymB1 ARG 101 HG2 -0.03 -0.04 -0.13 -0.04 1.67 1.42 1pymB1 ARG 101 HG3 -0.06 0.01 0.06 -0.04 1.67 1.64 1pymB1 ARG 101 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1pymB1 ARG 101 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.14 1pymB1 LYS 102 H -0.00 0.48 -0.11 -0.55 8.42 8.23 1pymB1 LYS 102 HA 0.04 0.01 0.37 -0.75 4.32 3.99 1pymB1 LYS 102 HB2 0.25 0.06 0.09 -0.04 1.87 2.23 1pymB1 LYS 102 HB3 0.17 -0.06 0.01 -0.04 1.79 1.86 1pymB1 LYS 102 HG2 0.21 0.26 0.03 -0.04 1.46 1.91 1pymB1 LYS 102 HG3 0.52 -0.11 -0.03 -0.04 1.46 1.80 1pymB1 LYS 102 HD2 0.09 -0.01 -0.01 -0.04 1.69 1.72 1pymB1 LYS 102 HD3 0.07 -0.01 -0.11 -0.04 1.68 1.59 1pymB1 LYS 102 HE2 0.11 0.01 -0.03 -0.04 2.99 3.04 1pymB1 LYS 102 HE3 0.19 -0.06 -0.03 -0.04 2.99 3.05 1pymB1 LEU 103 H 0.02 0.70 -0.13 -0.55 8.37 8.42 1pymB1 LEU 103 HA 0.10 -0.03 0.36 -0.75 4.35 4.03 1pymB1 LEU 103 HB2 0.08 0.13 0.07 -0.04 1.64 1.87 1pymB1 LEU 103 HB3 0.28 -0.05 -0.07 -0.04 1.64 1.77 1pymB1 LEU 103 HG 0.14 0.14 -0.07 -0.04 1.64 1.81 1pymB1 LEU 103 HD13 0.26 -0.02 -0.18 -0.04 0.93 0.95 1pymB1 LEU 103 HD23 0.15 -0.03 -0.07 -0.04 0.89 0.89 1pymB1 GLU 104 H -0.19 0.65 -0.11 -0.55 8.60 8.40 1pymB1 GLU 104 HA 0.02 0.13 0.40 -0.75 4.29 4.09 1pymB1 GLU 104 HB2 -0.17 0.12 0.20 -0.04 2.09 2.21 1pymB1 GLU 104 HB3 -0.09 -0.08 0.03 -0.04 1.99 1.81 1pymB1 GLU 104 HG2 -0.36 -0.00 0.08 -0.04 2.34 2.01 1pymB1 GLU 104 HG3 -0.89 0.19 0.08 -0.04 2.34 1.68 1pymB1 ASP 105 H -0.03 0.46 -0.20 -0.55 8.40 8.08 1pymB1 ASP 105 HA -0.01 0.00 0.38 -0.75 4.63 4.25 1pymB1 ASP 105 HB2 0.00 0.09 0.11 -0.04 2.71 2.87 1pymB1 ASP 105 HB3 -0.01 -0.08 0.02 -0.04 2.70 2.60 1pymB1 ARG 106 H 0.03 0.42 -0.22 -0.55 8.46 8.14 1pymB1 ARG 106 HA -0.01 0.08 0.72 -0.75 4.34 4.39 1pymB1 ARG 106 HB2 0.04 -0.02 0.00 -0.04 1.90 1.88 1pymB1 ARG 106 HB3 -0.00 -0.03 0.15 -0.04 1.80 1.88 1pymB1 ARG 106 HG2 0.03 0.32 0.02 -0.04 1.67 2.00 1pymB1 ARG 106 HG3 0.02 -0.08 -0.06 -0.04 1.67 1.51 1pymB1 ARG 106 HD2 -0.04 -0.03 -0.00 -0.04 3.22 3.11 1pymB1 ARG 106 HD3 -0.02 0.03 -0.12 -0.04 3.22 3.08 1pymB1 GLY 107 H 0.05 0.40 -0.36 -0.55 8.43 7.97 1pymB1 GLY 107 HA2 0.06 -0.02 0.27 -0.51 4.01 3.81 1pymB1 GLY 107 HA3 0.04 0.11 0.43 -0.51 4.01 4.08 1pymB1 VAL 108 H 0.11 0.36 -0.09 -0.55 8.24 8.07 1pymB1 VAL 108 HA 0.08 0.02 0.56 -0.75 4.13 4.04 1pymB1 VAL 108 HB 0.17 -0.01 0.08 -0.04 2.12 2.32 1pymB1 VAL 108 HG13 0.11 -0.05 -0.02 -0.04 0.97 0.97 1pymB1 VAL 108 HG23 0.07 0.01 -0.10 -0.04 0.95 0.89 1pymB1 ALA 109 H 0.04 0.19 0.32 -0.55 8.40 8.41 1pymB1 ALA 109 HA 0.05 0.10 0.73 -0.75 4.34 4.46 1pymB1 ALA 109 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.35 1pymB1 GLY 110 H -0.15 0.25 0.20 -0.55 8.43 8.19 1pymB1 GLY 110 HA2 -1.76 0.13 0.41 -0.51 4.01 2.28 1pymB1 GLY 110 HA3 -0.47 0.09 0.51 -0.51 4.01 3.63 1pymB1 ALA 111 H -0.21 0.72 0.39 -0.55 8.40 8.76 1pymB1 ALA 111 HA 0.03 0.15 1.08 -0.75 4.34 4.85 1pymB1 ALA 111 HB3 0.14 -0.00 -0.09 -0.04 1.41 1.41 1pymB1 CYS 112 H 0.03 0.60 0.32 -0.55 8.50 8.90 1pymB1 CYS 112 HA 0.08 0.30 0.87 -0.75 4.58 5.07 1pymB1 CYS 112 HB2 0.28 0.05 -0.14 -0.04 2.97 3.11 1pymB1 CYS 112 HB3 0.19 -0.12 0.14 -0.04 2.97 3.14 1pymB1 LEU 113 H 0.08 0.76 0.36 -0.55 8.37 9.02 1pymB1 LEU 113 HA 0.04 0.27 0.94 -0.75 4.35 4.84 1pymB1 LEU 113 HB2 0.05 0.03 0.02 -0.04 1.64 1.70 1pymB1 LEU 113 HB3 0.18 0.05 -0.20 -0.04 1.64 1.62 1pymB1 LEU 113 HG -0.05 -0.01 -0.30 -0.04 1.64 1.24 1pymB1 LEU 113 HD13 -0.00 -0.04 -0.36 -0.04 0.93 0.50 1pymB1 LEU 113 HD23 -0.12 0.04 -0.16 -0.04 0.89 0.61 1pymB1 GLU 114 H 0.06 0.64 0.20 -0.55 8.60 8.96 1pymB1 GLU 114 HA -0.08 0.27 0.83 -0.75 4.29 4.56 1pymB1 GLU 114 HB2 -0.03 0.02 -0.09 -0.04 2.09 1.95 1pymB1 GLU 114 HB3 0.02 -0.02 -0.11 -0.04 1.99 1.84 1pymB1 GLU 114 HG2 -0.00 -0.00 -0.32 -0.04 2.34 1.98 1pymB1 GLU 114 HG3 -0.03 -0.02 -0.30 -0.04 2.34 1.95 1pymB1 ASP 115 H -0.43 0.44 0.24 -0.55 8.40 8.09 1pymB1 ASP 115 HA -1.15 0.20 0.57 -0.75 4.63 3.50 1pymB1 ASP 115 HB2 -0.57 -0.01 0.16 -0.04 2.71 2.24 1pymB1 ASP 115 HB3 -1.54 0.10 0.10 -0.04 2.70 1.31 1pymB1 LYS 116 H -0.11 0.50 -0.02 -0.55 8.42 8.24 1pymB1 LYS 116 HA -0.02 0.21 0.89 -0.75 4.32 4.65 1pymB1 LYS 116 HB2 -0.00 -0.06 -0.09 -0.04 1.87 1.68 1pymB1 LYS 116 HB3 0.01 0.04 0.10 -0.04 1.79 1.90 1pymB1 LYS 116 HG2 -0.00 0.13 -0.26 -0.04 1.46 1.29 1pymB1 LYS 116 HG3 -0.04 -0.18 -0.44 -0.04 1.46 0.76 1pymB1 LYS 116 HD2 0.03 0.08 -0.10 -0.04 1.69 1.65 1pymB1 LYS 116 HD3 0.04 -0.02 -0.12 -0.04 1.68 1.53 1pymB1 LYS 116 HE2 0.03 -0.10 -0.13 -0.04 2.99 2.75 1pymB1 LYS 116 HE3 0.02 -0.04 -0.05 -0.04 2.99 2.88 1pymB1 LEU 117 H 0.03 0.24 0.09 -0.55 8.37 8.19 1pymB1 LEU 117 HA 0.09 0.15 0.82 -0.75 4.35 4.66 1pymB1 LEU 117 HB2 0.04 0.07 -0.09 -0.04 1.64 1.63 1pymB1 LEU 117 HB3 0.08 0.03 -0.00 -0.04 1.64 1.70 1pymB1 LEU 117 HG 0.04 0.17 -0.15 -0.04 1.64 1.66 1pymB1 LEU 117 HD13 0.04 0.00 -0.11 -0.04 0.93 0.82 1pymB1 LEU 117 HD23 0.06 0.02 -0.43 -0.04 0.89 0.50 1pymB1 PHE 118 H 0.22 0.14 0.10 -0.55 8.34 8.25 1pymB1 PHE 118 HA 0.03 -0.03 0.77 -0.75 4.62 4.64 1pymB1 PHE 118 HB2 0.03 -0.10 0.04 -0.04 3.15 3.07 1pymB1 PHE 118 HB3 0.03 0.01 0.09 -0.04 3.06 3.15 1pymB1 PHE 118 HD2 0.07 -0.10 -0.16 -0.04 7.28 7.05 1pymB1 PHE 118 HE2 0.15 -0.02 -0.02 -0.04 7.38 7.45 1pymB1 PHE 118 HZ 0.11 0.07 0.02 -0.04 7.32 7.48 1pymB1 PRO 119 HA -0.88 -0.13 0.37 -0.51 4.44 3.29 1pymB1 PRO 119 HB2 -0.35 0.20 -0.09 -0.04 2.28 2.01 1pymB1 PRO 119 HB3 -0.94 0.04 0.07 -0.04 2.02 1.15 1pymB1 PRO 119 HG2 -0.18 0.03 0.06 -0.04 2.03 1.90 1pymB1 PRO 119 HG3 -0.22 0.04 0.06 -0.04 2.03 1.87 1pymB1 PRO 119 HD2 -0.10 0.10 0.43 -0.04 3.68 4.07 1pymB1 PRO 119 HD3 -0.23 0.06 0.02 -0.04 3.65 3.45 1pymB1 LYS 120 H -0.13 -0.09 0.08 -0.55 8.42 7.72 1pymB1 LYS 120 HA -0.03 0.27 0.69 -0.75 4.32 4.50 1pymB1 LYS 120 HB2 0.01 0.03 0.05 -0.04 1.87 1.93 1pymB1 LYS 120 HB3 0.01 0.08 0.02 -0.04 1.79 1.86 1pymB1 LYS 120 HG2 0.01 -0.08 -0.05 -0.04 1.46 1.30 1pymB1 LYS 120 HG3 0.01 -0.11 0.04 -0.04 1.46 1.36 1pymB1 LYS 120 HD2 0.01 -0.17 -0.22 -0.04 1.69 1.27 1pymB1 LYS 120 HD3 0.01 0.20 -0.76 -0.04 1.68 1.10 1pymB1 LYS 120 HE2 0.03 -0.10 -0.14 -0.04 2.99 2.74 1pymB1 LYS 120 HE3 0.04 0.12 -0.23 -0.04 2.99 2.88 1pymB1 THR 121 H 0.02 0.25 0.17 -0.55 8.28 8.17 1pymB1 THR 121 HA 0.04 0.16 0.88 -0.75 4.39 4.72 1pymB1 THR 121 HB 0.04 0.05 0.06 -0.04 4.32 4.44 1pymB1 THR 121 HG23 0.08 0.04 -0.08 -0.04 1.22 1.22 1pymB1 ASN 122 H 0.16 0.15 0.14 -0.55 8.53 8.43 1pymB1 ASN 122 HA 0.07 -0.03 0.40 -0.75 4.76 4.44 1pymB1 ASN 122 HB2 0.05 0.05 0.19 -0.04 2.88 3.13 1pymB1 ASN 122 HB3 -0.08 0.03 0.14 -0.04 2.79 2.84 1pymB1 ASN 122 HD21 -0.00 0.01 0.04 -0.04 7.03 7.04 1pymB1 ASN 122 HD22 0.00 -0.00 0.08 -0.04 7.74 7.78 1pymB1 SER 123 H 0.09 0.06 0.18 -0.55 8.46 8.24 1pymB1 SER 123 HA 0.08 0.21 0.48 -0.75 4.49 4.50 1pymB1 SER 123 HB2 0.19 -0.07 -0.01 -0.04 3.95 4.02 1pymB1 SER 123 HB3 0.10 0.04 -0.02 -0.04 3.93 4.00 1pymB1 LEU 124 H -0.03 -0.05 -0.23 -0.55 8.37 7.52 1pymB1 LEU 124 HA -0.02 0.17 0.55 -0.75 4.35 4.30 1pymB1 LEU 124 HB2 -0.14 -0.04 -0.05 -0.04 1.64 1.37 1pymB1 LEU 124 HB3 -0.05 0.05 0.07 -0.04 1.64 1.68 1pymB1 LEU 124 HG 0.03 -0.13 0.02 -0.04 1.64 1.51 1pymB1 LEU 124 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.87 1pymB1 LEU 124 HD23 0.03 0.03 -0.07 -0.04 0.89 0.83 1pymB1 HIS 125 H -0.04 0.17 -0.44 -0.55 8.41 7.56 1pymB1 HIS 125 HA 0.01 0.01 0.42 -0.75 4.63 4.31 1pymB1 HIS 125 HB2 0.01 0.16 -0.01 -0.04 3.26 3.38 1pymB1 HIS 125 HB3 -0.00 0.02 -0.19 -0.04 3.20 2.99 1pymB1 HIS 125 HD2 0.00 0.04 0.00 -0.04 6.97 6.97 1pymB1 HIS 125 HE1 0.00 -0.09 0.04 -0.04 7.75 7.66 1pymB1 ASP 126 H 0.10 0.11 0.18 -0.55 8.40 8.24 1pymB1 ASP 126 HA 0.03 0.19 0.75 -0.75 4.63 4.85 1pymB1 ASP 126 HB2 0.03 -0.04 0.17 -0.04 2.71 2.83 1pymB1 ASP 126 HB3 0.01 0.01 0.03 -0.04 2.70 2.71 1pymB1 GLY 127 H 0.00 0.23 0.13 -0.55 8.43 8.24 1pymB1 GLY 127 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 1pymB1 GLY 127 HA3 -0.00 0.08 0.42 -0.51 4.01 3.99 1pymB1 ARG 128 H 0.03 0.12 -0.62 -0.55 8.46 7.44 1pymB1 ARG 128 HA -0.03 0.04 0.54 -0.75 4.34 4.14 1pymB1 ARG 128 HB2 0.05 0.07 -0.12 -0.04 1.90 1.86 1pymB1 ARG 128 HB3 -0.03 0.07 -0.05 -0.04 1.80 1.75 1pymB1 ARG 128 HG2 -0.06 0.03 -0.21 -0.04 1.67 1.39 1pymB1 ARG 128 HG3 -0.33 -0.06 -0.08 -0.04 1.67 1.17 1pymB1 ARG 128 HD2 -0.09 0.02 0.01 -0.04 3.22 3.12 1pymB1 ARG 128 HD3 -0.14 0.00 -0.07 -0.04 3.22 2.98 1pymB1 ALA 129 H -0.01 0.06 0.13 -0.55 8.40 8.03 1pymB1 ALA 129 HA -0.00 0.07 0.43 -0.75 4.34 4.08 1pymB1 ALA 129 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 1pymB1 GLN 130 H 0.02 0.16 0.04 -0.55 8.47 8.14 1pymB1 GLN 130 HA 0.04 0.15 0.66 -0.75 4.36 4.45 1pymB1 GLN 130 HB2 0.03 -0.01 0.12 -0.04 2.15 2.25 1pymB1 GLN 130 HB3 0.05 -0.07 0.01 -0.04 2.02 1.96 1pymB1 GLN 130 HG2 0.02 0.17 -0.52 -0.04 2.40 2.02 1pymB1 GLN 130 HG3 0.03 0.05 -0.15 -0.04 2.39 2.28 1pymB1 GLN 130 HE21 0.10 0.12 -0.37 -0.04 6.97 6.78 1pymB1 GLN 130 HE22 0.08 0.03 -0.14 -0.04 7.69 7.62 1pymB1 PRO 131 HA 0.11 0.02 0.47 -0.51 4.44 4.53 1pymB1 PRO 131 HB2 0.05 -0.02 0.03 -0.04 2.28 2.29 1pymB1 PRO 131 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 1pymB1 PRO 131 HG2 0.03 0.07 -0.02 -0.04 2.03 2.07 1pymB1 PRO 131 HG3 0.04 0.01 -0.03 -0.04 2.03 2.01 1pymB1 PRO 131 HD2 0.03 0.08 0.04 -0.04 3.68 3.80 1pymB1 PRO 131 HD3 0.03 0.19 -0.68 -0.04 3.65 3.14 1pymB1 LEU 132 H 0.12 0.09 0.21 -0.55 8.37 8.24 1pymB1 LEU 132 HA 0.02 0.19 0.86 -0.75 4.35 4.67 1pymB1 LEU 132 HB2 0.00 -0.08 0.07 -0.04 1.64 1.59 1pymB1 LEU 132 HB3 -0.01 0.08 0.07 -0.04 1.64 1.73 1pymB1 LEU 132 HG 0.23 0.10 0.08 -0.04 1.64 2.01 1pymB1 LEU 132 HD13 0.10 -0.03 -0.04 -0.04 0.93 0.92 1pymB1 LEU 132 HD23 0.05 0.02 -0.15 -0.04 0.89 0.76 1pymB1 ALA 133 H -0.05 0.73 0.12 -0.55 8.40 8.66 1pymB1 ALA 133 HA 0.05 0.02 0.21 -0.75 4.34 3.86 1pymB1 ALA 133 HB3 0.05 0.02 -0.11 -0.04 1.41 1.34 1pymB1 ASP 134 H 0.06 0.09 0.14 -0.55 8.40 8.14 1pymB1 ASP 134 HA 0.02 0.10 0.46 -0.75 4.63 4.45 1pymB1 ASP 134 HB2 0.03 0.12 0.14 -0.04 2.71 2.96 1pymB1 ASP 134 HB3 0.05 -0.02 0.18 -0.04 2.70 2.86 1pymB1 ILE 135 H 0.03 0.17 0.20 -0.55 8.25 8.11 1pymB1 ILE 135 HA 0.25 0.13 0.37 -0.75 4.18 4.17 1pymB1 ILE 135 HB 0.04 -0.03 0.10 -0.04 1.89 1.95 1pymB1 ILE 135 HG12 0.01 0.07 0.09 -0.04 1.49 1.61 1pymB1 ILE 135 HG13 -0.02 -0.05 0.16 -0.04 1.21 1.26 1pymB1 ILE 135 HG23 0.05 0.03 -0.07 -0.04 0.93 0.89 1pymB1 ILE 135 HD13 -0.08 0.01 -0.01 -0.04 0.88 0.76 1pymB1 GLU 136 H 0.06 0.09 -0.07 -0.55 8.60 8.13 1pymB1 GLU 136 HA 0.08 0.16 0.42 -0.75 4.29 4.19 1pymB1 GLU 136 HB2 0.03 -0.09 0.06 -0.04 2.09 2.05 1pymB1 GLU 136 HB3 0.02 0.07 -0.10 -0.04 1.99 1.94 1pymB1 GLU 136 HG2 0.02 0.09 0.03 -0.04 2.34 2.44 1pymB1 GLU 136 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 1pymB1 GLU 137 H 0.07 0.03 -0.27 -0.55 8.60 7.88 1pymB1 GLU 137 HA 0.02 0.09 0.50 -0.75 4.29 4.14 1pymB1 GLU 137 HB2 0.05 -0.05 0.10 -0.04 2.09 2.15 1pymB1 GLU 137 HB3 0.09 0.07 0.05 -0.04 1.99 2.16 1pymB1 GLU 137 HG2 0.05 -0.02 0.00 -0.04 2.34 2.34 1pymB1 GLU 137 HG3 0.04 0.02 0.06 -0.04 2.34 2.41 1pymB1 PHE 138 H 0.20 0.60 -0.12 -0.55 8.34 8.48 1pymB1 PHE 138 HA -0.07 0.03 0.41 -0.75 4.62 4.24 1pymB1 PHE 138 HB2 -0.04 -0.01 -0.01 -0.04 3.15 3.04 1pymB1 PHE 138 HB3 -0.10 0.07 0.01 -0.04 3.06 3.00 1pymB1 PHE 138 HD2 -0.93 0.01 -0.12 -0.04 7.28 6.20 1pymB1 PHE 138 HE2 -0.34 0.10 -0.15 -0.04 7.38 6.94 1pymB1 PHE 138 HZ -0.16 0.09 -0.60 -0.04 7.32 6.60 1pymB1 ALA 139 H 0.20 0.59 -0.14 -0.55 8.40 8.50 1pymB1 ALA 139 HA 0.04 0.04 0.45 -0.75 4.34 4.11 1pymB1 ALA 139 HB3 0.19 0.02 0.01 -0.04 1.41 1.60 1pymB1 LEU 140 H -0.02 0.47 -0.24 -0.55 8.37 8.03 1pymB1 LEU 140 HA -0.06 0.09 0.60 -0.75 4.35 4.22 1pymB1 LEU 140 HB2 -0.06 0.04 0.22 -0.04 1.64 1.79 1pymB1 LEU 140 HB3 -0.13 -0.07 0.10 -0.04 1.64 1.49 1pymB1 LEU 140 HG -0.02 0.09 0.05 -0.04 1.64 1.72 1pymB1 LEU 140 HD13 -0.05 -0.04 -0.04 -0.04 0.93 0.76 1pymB1 LEU 140 HD23 -0.07 0.00 0.03 -0.04 0.89 0.81 1pymB1 LYS 141 H -0.17 0.45 -0.18 -0.55 8.42 7.96 1pymB1 LYS 141 HA -0.02 -0.09 0.42 -0.75 4.32 3.87 1pymB1 LYS 141 HB2 -0.13 -0.12 0.10 -0.04 1.87 1.68 1pymB1 LYS 141 HB3 -0.55 0.23 0.22 -0.04 1.79 1.65 1pymB1 LYS 141 HG2 -0.43 0.07 -0.18 -0.04 1.46 0.88 1pymB1 LYS 141 HG3 -0.15 -0.08 -0.02 -0.04 1.46 1.17 1pymB1 LYS 141 HD2 -0.12 0.04 -0.16 -0.04 1.69 1.41 1pymB1 LYS 141 HD3 -0.06 -0.25 -0.21 -0.04 1.68 1.12 1pymB1 LYS 141 HE2 -0.14 -0.09 -0.01 -0.04 2.99 2.71 1pymB1 LYS 141 HE3 -0.16 0.07 -0.01 -0.04 2.99 2.85 1pymB1 ILE 142 H -0.36 0.51 -0.12 -0.55 8.25 7.73 1pymB1 ILE 142 HA -0.18 -0.00 0.40 -0.75 4.18 3.64 1pymB1 ILE 142 HB -0.12 0.11 0.12 -0.04 1.89 1.96 1pymB1 ILE 142 HG12 -0.77 0.14 0.02 -0.04 1.49 0.84 1pymB1 ILE 142 HG13 -0.21 -0.05 -0.03 -0.04 1.21 0.88 1pymB1 ILE 142 HG23 0.00 0.05 -0.30 -0.04 0.93 0.64 1pymB1 ILE 142 HD13 -0.22 -0.01 -0.11 -0.04 0.88 0.49 1pymB1 LYS 143 H -0.08 0.43 -0.15 -0.55 8.42 8.08 1pymB1 LYS 143 HA -0.01 0.28 0.50 -0.75 4.32 4.33 1pymB1 LYS 143 HB2 -0.02 0.08 0.22 -0.04 1.87 2.10 1pymB1 LYS 143 HB3 -0.05 -0.02 0.22 -0.04 1.79 1.89 1pymB1 LYS 143 HG2 -0.03 -0.08 -0.16 -0.04 1.46 1.15 1pymB1 LYS 143 HG3 -0.02 0.11 0.10 -0.04 1.46 1.62 1pymB1 LYS 143 HD2 -0.02 0.02 0.04 -0.04 1.69 1.69 1pymB1 LYS 143 HD3 -0.05 -0.08 0.03 -0.04 1.68 1.54 1pymB1 LYS 143 HE2 -0.04 -0.07 -0.00 -0.04 2.99 2.85 1pymB1 LYS 143 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.85 1pymB1 ALA 144 H -0.06 0.56 -0.17 -0.55 8.40 8.19 1pymB1 ALA 144 HA -0.02 -0.02 0.34 -0.75 4.34 3.89 1pymB1 ALA 144 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 1pymB1 CYS 145 H -0.04 0.52 -0.17 -0.55 8.50 8.27 1pymB1 CYS 145 HA -0.02 -0.05 0.38 -0.75 4.58 4.13 1pymB1 CYS 145 HB2 -0.01 0.17 0.05 -0.04 2.97 3.14 1pymB1 CYS 145 HB3 0.04 -0.04 -0.08 -0.04 2.97 2.85 1pymB1 LYS 146 H -0.00 0.52 -0.24 -0.55 8.42 8.14 1pymB1 LYS 146 HA 0.05 0.03 0.42 -0.75 4.32 4.06 1pymB1 LYS 146 HB2 0.01 0.10 0.22 -0.04 1.87 2.15 1pymB1 LYS 146 HB3 0.02 -0.04 -0.01 -0.04 1.79 1.72 1pymB1 LYS 146 HG2 0.02 0.04 -0.11 -0.04 1.46 1.37 1pymB1 LYS 146 HG3 0.03 0.06 0.03 -0.04 1.46 1.53 1pymB1 LYS 146 HD2 0.07 -0.11 -0.04 -0.04 1.69 1.57 1pymB1 LYS 146 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.64 1pymB1 LYS 146 HE2 0.05 0.13 0.08 -0.04 2.99 3.21 1pymB1 LYS 146 HE3 0.05 -0.06 0.07 -0.04 2.99 3.01 1pymB1 ASP 147 H -0.00 0.63 -0.04 -0.55 8.40 8.44 1pymB1 ASP 147 HA -0.00 0.04 0.44 -0.75 4.63 4.35 1pymB1 ASP 147 HB2 -0.01 0.04 0.14 -0.04 2.71 2.84 1pymB1 ASP 147 HB3 -0.01 -0.10 0.05 -0.04 2.70 2.59 1pymB1 SER 148 H -0.01 0.34 -0.43 -0.55 8.46 7.82 1pymB1 SER 148 HA -0.02 0.10 0.53 -0.75 4.49 4.35 1pymB1 SER 148 HB2 -0.04 0.02 0.04 -0.04 3.95 3.93 1pymB1 SER 148 HB3 -0.04 -0.12 0.08 -0.04 3.93 3.81 1pymB1 GLN 149 H -0.02 0.34 -0.25 -0.55 8.47 8.00 1pymB1 GLN 149 HA -0.14 -0.04 0.52 -0.75 4.36 3.95 1pymB1 GLN 149 HB2 -0.05 -0.13 0.11 -0.04 2.15 2.04 1pymB1 GLN 149 HB3 -0.07 -0.01 0.06 -0.04 2.02 1.96 1pymB1 GLN 149 HG2 0.03 0.31 0.14 -0.04 2.40 2.84 1pymB1 GLN 149 HG3 0.04 -0.08 -0.13 -0.04 2.39 2.18 1pymB1 GLN 149 HE21 0.18 0.50 -0.01 -0.04 6.97 7.60 1pymB1 GLN 149 HE22 0.13 0.14 0.10 -0.04 7.69 8.02 1pymB1 THR 150 H -0.09 0.05 0.17 -0.55 8.28 7.86 1pymB1 THR 150 HA -0.02 0.26 0.86 -0.75 4.39 4.74 1pymB1 THR 150 HB -0.02 -0.04 0.13 -0.04 4.32 4.35 1pymB1 THR 150 HG23 -0.04 0.02 -0.04 -0.04 1.22 1.12 1pymB1 ASP 151 H -0.02 0.10 0.06 -0.55 8.40 8.00 1pymB1 ASP 151 HA 0.03 0.18 0.78 -0.75 4.63 4.87 1pymB1 ASP 151 HB2 0.04 0.05 0.07 -0.04 2.71 2.83 1pymB1 ASP 151 HB3 0.11 -0.01 0.20 -0.04 2.70 2.96 1pymB1 PRO 152 HA 0.05 0.20 0.37 -0.51 4.44 4.55 1pymB1 PRO 152 HB2 0.03 0.06 0.01 -0.04 2.28 2.33 1pymB1 PRO 152 HB3 0.03 0.04 0.05 -0.04 2.02 2.10 1pymB1 PRO 152 HG2 0.03 0.01 -0.01 -0.04 2.03 2.03 1pymB1 PRO 152 HG3 0.02 0.02 0.04 -0.04 2.03 2.08 1pymB1 PRO 152 HD2 0.04 0.01 0.19 -0.04 3.68 3.87 1pymB1 PRO 152 HD3 0.03 0.24 0.14 -0.04 3.65 4.01 1pymB1 ASP 153 H 0.07 -0.05 -0.38 -0.55 8.40 7.49 1pymB1 ASP 153 HA 0.05 0.25 0.64 -0.75 4.63 4.82 1pymB1 ASP 153 HB2 0.06 -0.13 -0.10 -0.04 2.71 2.50 1pymB1 ASP 153 HB3 0.04 0.05 -0.32 -0.04 2.70 2.43 1pymB1 PHE 154 H 0.21 0.14 -0.27 -0.55 8.34 7.87 1pymB1 PHE 154 HA 0.02 0.15 0.53 -0.75 4.62 4.56 1pymB1 PHE 154 HB2 0.02 -0.13 0.13 -0.04 3.15 3.12 1pymB1 PHE 154 HB3 0.01 0.08 0.08 -0.04 3.06 3.19 1pymB1 PHE 154 HD2 0.01 0.03 -0.18 -0.04 7.28 7.10 1pymB1 PHE 154 HE2 0.02 0.01 -0.29 -0.04 7.38 7.08 1pymB1 PHE 154 HZ 0.02 -0.10 -0.27 -0.04 7.32 6.93 1pymB1 CYS 155 H -0.61 0.43 0.44 -0.55 8.50 8.21 1pymB1 CYS 155 HA -0.04 0.30 1.06 -0.75 4.58 5.14 1pymB1 CYS 155 HB2 -0.18 -0.15 -0.06 -0.04 2.97 2.54 1pymB1 CYS 155 HB3 -0.07 -0.03 -0.12 -0.04 2.97 2.71 1pymB1 ILE 156 H 0.00 0.29 0.21 -0.55 8.25 8.19 1pymB1 ILE 156 HA 0.00 0.25 1.05 -0.75 4.18 4.73 1pymB1 ILE 156 HB 0.05 0.05 0.12 -0.04 1.89 2.06 1pymB1 ILE 156 HG12 0.19 0.04 -0.42 -0.04 1.49 1.26 1pymB1 ILE 156 HG13 0.10 0.03 -0.23 -0.04 1.21 1.08 1pymB1 ILE 156 HG23 0.02 -0.02 -0.19 -0.04 0.93 0.70 1pymB1 ILE 156 HD13 0.22 -0.01 -0.08 -0.04 0.88 0.97 1pymB1 VAL 157 H 0.02 0.65 0.30 -0.55 8.24 8.67 1pymB1 VAL 157 HA 0.04 0.27 0.82 -0.75 4.13 4.50 1pymB1 VAL 157 HB 0.06 -0.13 -0.06 -0.04 2.12 1.96 1pymB1 VAL 157 HG13 0.02 -0.02 -0.44 -0.04 0.97 0.48 1pymB1 VAL 157 HG23 0.01 0.03 -0.31 -0.04 0.95 0.63 1pymB1 ALA 158 H 0.08 0.68 0.30 -0.55 8.40 8.92 1pymB1 ALA 158 HA 0.15 0.20 0.97 -0.75 4.34 4.91 1pymB1 ALA 158 HB3 0.20 0.01 0.06 -0.04 1.41 1.64 1pymB1 ARG 159 H 0.10 0.79 0.27 -0.55 8.46 9.07 1pymB1 ARG 159 HA -0.02 0.26 0.87 -0.75 4.34 4.69 1pymB1 ARG 159 HB2 0.02 -0.00 -0.18 -0.04 1.90 1.69 1pymB1 ARG 159 HB3 0.03 -0.04 -0.22 -0.04 1.80 1.53 1pymB1 ARG 159 HG2 -0.01 -0.17 -0.37 -0.04 1.67 1.08 1pymB1 ARG 159 HG3 -0.04 0.22 -0.27 -0.04 1.67 1.54 1pymB1 ARG 159 HD2 -0.05 0.04 -0.18 -0.04 3.22 2.98 1pymB1 ARG 159 HD3 0.05 -0.05 -0.21 -0.04 3.22 2.98 1pymB1 VAL 160 H -0.07 0.86 0.38 -0.55 8.24 8.86 1pymB1 VAL 160 HA -0.00 -0.01 0.78 -0.75 4.13 4.15 1pymB1 VAL 160 HB -0.23 0.16 0.15 -0.04 2.12 2.16 1pymB1 VAL 160 HG13 -0.21 -0.05 0.03 -0.04 0.97 0.70 1pymB1 VAL 160 HG23 -0.11 0.04 -0.04 -0.04 0.95 0.80 1pymB1 GLU 161 H -0.05 0.17 0.20 -0.55 8.60 8.37 1pymB1 GLU 161 HA 0.06 0.25 0.84 -0.75 4.29 4.69 1pymB1 GLU 161 HB2 -0.02 0.05 -0.01 -0.04 2.09 2.07 1pymB1 GLU 161 HB3 0.05 0.02 0.08 -0.04 1.99 2.10 1pymB1 GLU 161 HG2 0.01 0.02 -0.43 -0.04 2.34 1.90 1pymB1 GLU 161 HG3 -0.01 -0.04 -0.17 -0.04 2.34 2.08 1pymB1 ALA 162 H -0.08 0.14 -0.18 -0.55 8.40 7.73 1pymB1 ALA 162 HA 0.16 0.08 0.29 -0.75 4.34 4.12 1pymB1 ALA 162 HB3 -0.20 0.01 -0.07 -0.04 1.41 1.11 1pymB1 PHE 163 H -0.15 0.22 -0.12 -0.55 8.34 7.74 1pymB1 PHE 163 HA 0.01 0.26 0.47 -0.75 4.62 4.60 1pymB1 PHE 163 HB2 -0.04 0.33 0.19 -0.04 3.15 3.58 1pymB1 PHE 163 HB3 -0.04 -0.10 0.06 -0.04 3.06 2.93 1pymB1 PHE 163 HD2 -0.04 0.23 0.03 -0.04 7.28 7.46 1pymB1 PHE 163 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.19 1pymB1 PHE 163 HZ 0.08 0.01 -0.03 -0.04 7.32 7.34 1pymB1 ILE 164 H 0.11 0.12 -0.32 -0.55 8.25 7.62 1pymB1 ILE 164 HA 0.01 -0.02 0.36 -0.75 4.18 3.78 1pymB1 ILE 164 HB 0.07 0.15 0.14 -0.04 1.89 2.21 1pymB1 ILE 164 HG12 0.04 0.06 -0.16 -0.04 1.49 1.39 1pymB1 ILE 164 HG13 0.14 -0.04 -0.06 -0.04 1.21 1.21 1pymB1 ILE 164 HG23 0.04 0.03 -0.05 -0.04 0.93 0.91 1pymB1 ILE 164 HD13 -0.25 -0.01 -0.19 -0.04 0.88 0.39 1pymB1 ALA 165 H 0.06 0.43 -0.17 -0.55 8.40 8.17 1pymB1 ALA 165 HA -0.03 0.07 0.40 -0.75 4.34 4.03 1pymB1 ALA 165 HB3 0.21 -0.03 0.14 -0.04 1.41 1.69 1pymB1 GLY 166 H -0.09 0.42 -0.75 -0.55 8.43 7.46 1pymB1 GLY 166 HA2 -0.18 0.01 0.33 -0.51 4.01 3.66 1pymB1 GLY 166 HA3 -0.45 0.07 0.66 -0.51 4.01 3.77 1pymB1 TRP 167 H -0.17 0.45 -0.05 -0.55 7.97 7.65 1pymB1 TRP 167 HA -0.00 0.12 0.63 -0.75 4.62 4.61 1pymB1 TRP 167 HB2 -0.11 -0.01 -0.04 -0.04 3.23 3.03 1pymB1 TRP 167 HB3 -0.07 -0.23 0.14 -0.04 3.23 3.02 1pymB1 TRP 167 HD1 -0.05 -0.02 0.01 -0.04 7.22 7.12 1pymB1 TRP 167 HE1 -0.02 0.01 0.02 -0.04 10.20 10.17 1pymB1 TRP 167 HE3 -0.01 -0.07 0.04 -0.04 7.59 7.50 1pymB1 TRP 167 HZ2 -0.00 -0.01 0.00 -0.04 7.44 7.39 1pymB1 TRP 167 HZ3 -0.00 -0.02 0.00 -0.04 7.13 7.07 1pymB1 TRP 167 HH2 -0.00 -0.01 -0.00 -0.04 7.19 7.13 1pymB1 GLY 168 H 0.28 0.01 0.12 -0.55 8.43 8.29 1pymB1 GLY 168 HA2 0.24 0.32 0.66 -0.51 4.01 4.72 1pymB1 GLY 168 HA3 0.16 0.01 0.32 -0.51 4.01 3.99 1pymB1 LEU 169 H 0.22 0.22 0.14 -0.55 8.37 8.40 1pymB1 LEU 169 HA 0.11 0.11 0.35 -0.75 4.35 4.17 1pymB1 LEU 169 HB2 0.30 0.06 0.08 -0.04 1.64 2.03 1pymB1 LEU 169 HB3 0.15 -0.04 0.10 -0.04 1.64 1.81 1pymB1 LEU 169 HG 0.14 -0.03 -0.32 -0.04 1.64 1.39 1pymB1 LEU 169 HD13 0.31 0.01 -0.15 -0.04 0.93 1.06 1pymB1 LEU 169 HD23 0.11 0.03 -0.08 -0.04 0.89 0.90 1pymB1 ASP 170 H 0.07 0.08 -0.11 -0.55 8.40 7.90 1pymB1 ASP 170 HA 0.03 0.15 0.42 -0.75 4.63 4.47 1pymB1 ASP 170 HB2 0.00 0.07 -0.05 -0.04 2.71 2.70 1pymB1 ASP 170 HB3 0.03 0.08 0.08 -0.04 2.70 2.86 1pymB1 GLU 171 H -0.02 0.06 -0.22 -0.55 8.60 7.87 1pymB1 GLU 171 HA -0.12 0.07 0.42 -0.75 4.29 3.91 1pymB1 GLU 171 HB2 0.01 -0.11 0.14 -0.04 2.09 2.08 1pymB1 GLU 171 HB3 -0.09 0.04 -0.04 -0.04 1.99 1.86 1pymB1 GLU 171 HG2 -0.34 0.00 0.05 -0.04 2.34 2.00 1pymB1 GLU 171 HG3 -0.48 0.04 0.02 -0.04 2.34 1.88 1pymB1 ALA 172 H -0.24 0.50 -0.11 -0.55 8.40 8.01 1pymB1 ALA 172 HA -0.28 -0.10 0.32 -0.75 4.34 3.53 1pymB1 ALA 172 HB3 -0.69 0.01 0.03 -0.04 1.41 0.73 1pymB1 LEU 173 H 0.01 0.67 -0.18 -0.55 8.37 8.32 1pymB1 LEU 173 HA 0.29 0.08 0.50 -0.75 4.35 4.48 1pymB1 LEU 173 HB2 0.18 0.05 0.08 -0.04 1.64 1.90 1pymB1 LEU 173 HB3 0.09 0.01 0.10 -0.04 1.64 1.80 1pymB1 LEU 173 HG 0.20 -0.02 -0.09 -0.04 1.64 1.69 1pymB1 LEU 173 HD13 0.26 0.04 -0.12 -0.04 0.93 1.07 1pymB1 LEU 173 HD23 0.08 0.01 -0.05 -0.04 0.89 0.89 1pymB1 LYS 174 H -0.02 0.52 -0.02 -0.55 8.42 8.34 1pymB1 LYS 174 HA 0.00 0.05 0.43 -0.75 4.32 4.05 1pymB1 LYS 174 HB2 -0.08 0.06 0.25 -0.04 1.87 2.06 1pymB1 LYS 174 HB3 -0.06 -0.08 0.07 -0.04 1.79 1.69 1pymB1 LYS 174 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 1pymB1 LYS 174 HG3 -0.00 0.02 0.12 -0.04 1.46 1.56 1pymB1 LYS 174 HD2 -0.05 -0.05 -0.20 -0.04 1.69 1.35 1pymB1 LYS 174 HD3 -0.04 -0.06 -0.02 -0.04 1.68 1.51 1pymB1 LYS 174 HE2 -0.01 -0.18 -0.07 -0.04 2.99 2.69 1pymB1 LYS 174 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1pymB1 ARG 175 H -0.16 0.56 -0.11 -0.55 8.46 8.20 1pymB1 ARG 175 HA -0.44 -0.02 0.42 -0.75 4.34 3.55 1pymB1 ARG 175 HB2 -0.24 0.10 0.16 -0.04 1.90 1.88 1pymB1 ARG 175 HB3 -0.45 -0.03 0.05 -0.04 1.80 1.33 1pymB1 ARG 175 HG2 -0.07 -0.03 0.06 -0.04 1.67 1.59 1pymB1 ARG 175 HG3 -0.15 -0.02 0.05 -0.04 1.67 1.50 1pymB1 ARG 175 HD2 -0.14 -0.00 -0.08 -0.04 3.22 2.96 1pymB1 ARG 175 HD3 -0.06 -0.06 0.03 -0.04 3.22 3.10 1pymB1 ALA 176 H -0.20 0.54 -0.07 -0.55 8.40 8.12 1pymB1 ALA 176 HA -0.21 -0.03 0.27 -0.75 4.34 3.61 1pymB1 ALA 176 HB3 -0.26 0.03 0.12 -0.04 1.41 1.25 1pymB1 GLU 177 H 0.13 0.61 -0.23 -0.55 8.60 8.56 1pymB1 GLU 177 HA 0.39 0.09 0.53 -0.75 4.29 4.55 1pymB1 GLU 177 HB2 0.11 0.06 0.17 -0.04 2.09 2.39 1pymB1 GLU 177 HB3 0.09 -0.05 0.03 -0.04 1.99 2.01 1pymB1 GLU 177 HG2 0.17 0.03 0.04 -0.04 2.34 2.53 1pymB1 GLU 177 HG3 0.54 0.05 0.05 -0.04 2.34 2.93 1pymB1 ALA 178 H -0.08 0.53 -0.07 -0.55 8.40 8.24 1pymB1 ALA 178 HA 0.06 0.01 0.32 -0.75 4.34 3.97 1pymB1 ALA 178 HB3 -0.02 -0.00 0.15 -0.04 1.41 1.50 1pymB1 TYR 179 H -0.14 0.55 -0.10 -0.55 8.29 8.05 1pymB1 TYR 179 HA 0.09 -0.03 0.19 -0.75 4.56 4.06 1pymB1 TYR 179 HB2 0.12 0.14 0.05 -0.04 3.06 3.33 1pymB1 TYR 179 HB3 0.15 -0.05 0.02 -0.04 2.98 3.05 1pymB1 TYR 179 HD2 0.11 -0.03 -0.17 -0.04 7.15 7.03 1pymB1 TYR 179 HE2 0.02 -0.04 -0.03 -0.04 6.85 6.76 1pymB1 ARG 180 H 0.25 0.49 -0.19 -0.55 8.46 8.47 1pymB1 ARG 180 HA 0.21 0.10 0.50 -0.75 4.34 4.39 1pymB1 ARG 180 HB2 0.49 -0.00 0.07 -0.04 1.90 2.41 1pymB1 ARG 180 HB3 0.33 0.05 0.17 -0.04 1.80 2.31 1pymB1 ARG 180 HG2 0.09 -0.04 -0.15 -0.04 1.67 1.53 1pymB1 ARG 180 HG3 0.13 -0.01 -0.20 -0.04 1.67 1.55 1pymB1 ARG 180 HD2 0.58 -0.08 -0.14 -0.04 3.22 3.54 1pymB1 ARG 180 HD3 0.15 0.10 -0.23 -0.04 3.22 3.20 1pymB1 ASN 181 H 0.13 0.55 -0.13 -0.55 8.53 8.54 1pymB1 ASN 181 HA 0.05 0.05 0.48 -0.75 4.76 4.59 1pymB1 ASN 181 HB2 0.07 0.12 0.16 -0.04 2.88 3.19 1pymB1 ASN 181 HB3 0.04 -0.11 0.03 -0.04 2.79 2.70 1pymB1 ASN 181 HD21 0.02 -0.08 -0.04 -0.04 7.03 6.88 1pymB1 ASN 181 HD22 0.04 -0.11 -0.11 -0.04 7.74 7.52 1pymB1 ALA 182 H 0.12 0.28 -0.36 -0.55 8.40 7.90 1pymB1 ALA 182 HA 0.04 -0.01 0.53 -0.75 4.34 4.14 1pymB1 ALA 182 HB3 0.08 -0.01 0.14 -0.04 1.41 1.57 1pymB1 GLY 183 H 0.08 0.39 -0.55 -0.55 8.43 7.81 1pymB1 GLY 183 HA2 0.05 0.07 0.24 -0.51 4.01 3.85 1pymB1 GLY 183 HA3 0.04 0.13 0.94 -0.51 4.01 4.61 1pymB1 ALA 184 H 0.11 0.36 0.14 -0.55 8.40 8.46 1pymB1 ALA 184 HA 0.06 -0.00 0.39 -0.75 4.34 4.04 1pymB1 ALA 184 HB3 0.13 -0.04 0.01 -0.04 1.41 1.47 1pymB1 ASP 185 H 0.05 0.36 0.42 -0.55 8.40 8.68 1pymB1 ASP 185 HA 0.06 0.12 0.51 -0.75 4.63 4.56 1pymB1 ASP 185 HB2 0.02 -0.08 0.06 -0.04 2.71 2.66 1pymB1 ASP 185 HB3 0.02 0.06 0.06 -0.04 2.70 2.80 1pymB1 ALA 186 H 0.07 0.19 -0.05 -0.55 8.40 8.06 1pymB1 ALA 186 HA 0.11 0.25 0.32 -0.75 4.34 4.27 1pymB1 ALA 186 HB3 0.02 0.02 -0.14 -0.04 1.41 1.27 1pymB1 ILE 187 H 0.04 0.74 0.29 -0.55 8.25 8.77 1pymB1 ILE 187 HA 0.02 0.23 1.05 -0.75 4.18 4.72 1pymB1 ILE 187 HB -0.28 0.04 0.17 -0.04 1.89 1.78 1pymB1 ILE 187 HG12 0.17 0.10 -0.09 -0.04 1.49 1.63 1pymB1 ILE 187 HG13 -0.19 -0.03 0.02 -0.04 1.21 0.96 1pymB1 ILE 187 HG23 -0.33 -0.05 0.02 -0.04 0.93 0.53 1pymB1 ILE 187 HD13 0.17 -0.00 -0.04 -0.04 0.88 0.97 1pymB1 LEU 188 H -0.05 0.59 0.11 -0.55 8.37 8.48 1pymB1 LEU 188 HA -0.15 0.38 0.74 -0.75 4.35 4.57 1pymB1 LEU 188 HB2 -0.08 0.03 -0.21 -0.04 1.64 1.33 1pymB1 LEU 188 HB3 -0.07 -0.15 -0.05 -0.04 1.64 1.32 1pymB1 LEU 188 HG -0.23 0.07 -0.30 -0.04 1.64 1.13 1pymB1 LEU 188 HD13 -0.23 -0.02 -0.21 -0.04 0.93 0.43 1pymB1 LEU 188 HD23 -0.22 -0.01 -0.14 -0.04 0.89 0.48 1pymB1 HIS 190 HA 0.00 -0.09 0.31 -0.75 4.63 4.10 1pymB1 HIS 190 HB2 -0.01 0.03 -0.19 -0.04 3.26 3.05 1pymB1 HIS 190 HB3 0.03 -0.08 -0.03 -0.04 3.20 3.08 1pymB1 HIS 190 HD2 0.04 -0.03 -0.09 -0.04 6.97 6.84 1pymB1 HIS 190 HE1 0.00 0.03 0.09 -0.04 7.75 7.83 1pymB1 SER 191 H -0.11 0.31 0.17 -0.55 8.46 8.27 1pymB1 SER 191 HA -0.07 0.09 0.67 -0.75 4.49 4.43 1pymB1 SER 191 HB2 -0.11 0.06 -0.00 -0.04 3.95 3.85 1pymB1 SER 191 HB3 -0.20 0.00 0.09 -0.04 3.93 3.77 1pymB1 LYS 192 H -0.08 0.19 0.07 -0.55 8.42 8.04 1pymB1 LYS 192 HA -0.03 0.14 0.84 -0.75 4.32 4.52 1pymB1 LYS 192 HB2 -0.02 0.03 0.16 -0.04 1.87 2.00 1pymB1 LYS 192 HB3 -0.10 0.01 -0.01 -0.04 1.79 1.66 1pymB1 LYS 192 HG2 -0.05 -0.01 0.02 -0.04 1.46 1.39 1pymB1 LYS 192 HG3 -0.03 -0.05 -0.13 -0.04 1.46 1.21 1pymB1 LYS 192 HD2 -0.02 0.02 0.00 -0.04 1.69 1.66 1pymB1 LYS 192 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 1pymB1 LYS 192 HE2 -0.02 -0.14 0.06 -0.04 2.99 2.85 1pymB1 LYS 192 HE3 -0.02 0.04 0.09 -0.04 2.99 3.06 1pymB1 LYS 193 H -0.02 -0.04 -0.07 -0.55 8.42 7.72 1pymB1 LYS 193 HA 0.01 0.11 0.56 -0.75 4.32 4.24 1pymB1 LYS 193 HB2 -0.11 0.03 0.12 -0.04 1.87 1.87 1pymB1 LYS 193 HB3 -0.04 -0.22 0.09 -0.04 1.79 1.58 1pymB1 LYS 193 HG2 -0.05 0.05 0.08 -0.04 1.46 1.50 1pymB1 LYS 193 HG3 -0.08 0.00 0.05 -0.04 1.46 1.39 1pymB1 LYS 193 HD2 -0.19 -0.14 0.03 -0.04 1.69 1.34 1pymB1 LYS 193 HD3 -0.10 -0.04 0.01 -0.04 1.68 1.51 1pymB1 LYS 193 HE2 -0.06 0.05 0.01 -0.04 2.99 2.95 1pymB1 LYS 193 HE3 -0.10 0.06 0.01 -0.04 2.99 2.91 1pymB1 ALA 194 H 0.03 0.10 0.16 -0.55 8.40 8.14 1pymB1 ALA 194 HA 0.12 0.43 0.43 -0.75 4.34 4.56 1pymB1 ALA 194 HB3 0.04 -0.01 0.13 -0.04 1.41 1.52 1pymB1 ASP 195 H 0.02 -0.03 -0.20 -0.55 8.40 7.63 1pymB1 ASP 195 HA 0.06 0.30 0.79 -0.75 4.63 5.03 1pymB1 ASP 195 HB2 -0.01 0.09 0.12 -0.04 2.71 2.87 1pymB1 ASP 195 HB3 -0.00 0.04 -0.07 -0.04 2.70 2.64 1pymB1 PRO 196 HA -0.57 0.14 0.58 -0.51 4.44 4.08 1pymB1 PRO 196 HB2 -0.03 0.05 0.11 -0.04 2.28 2.37 1pymB1 PRO 196 HB3 0.08 0.11 0.01 -0.04 2.02 2.18 1pymB1 PRO 196 HG2 0.07 0.05 -0.03 -0.04 2.03 2.08 1pymB1 PRO 196 HG3 0.12 0.11 0.03 -0.04 2.03 2.26 1pymB1 PRO 196 HD2 0.01 0.09 0.14 -0.04 3.68 3.88 1pymB1 PRO 196 HD3 0.07 0.20 0.18 -0.04 3.65 4.06 1pymB1 SER 197 H -0.13 0.14 -0.38 -0.55 8.46 7.54 1pymB1 SER 197 HA -0.07 0.12 0.19 -0.75 4.49 3.98 1pymB1 SER 197 HB2 -0.07 0.05 -0.01 -0.04 3.95 3.88 1pymB1 SER 197 HB3 -0.06 0.05 0.04 -0.04 3.93 3.92 1pymB1 ASP 198 H -0.32 0.10 -0.16 -0.55 8.40 7.48 1pymB1 ASP 198 HA -0.57 0.06 0.50 -0.75 4.63 3.87 1pymB1 ASP 198 HB2 -0.58 -0.03 0.03 -0.04 2.71 2.09 1pymB1 ASP 198 HB3 -1.73 0.08 -0.04 -0.04 2.70 0.97 1pymB1 ILE 199 H -0.31 0.07 -0.26 -0.55 8.25 7.21 1pymB1 ILE 199 HA -0.01 0.06 0.35 -0.75 4.18 3.83 1pymB1 ILE 199 HB -0.15 0.12 0.05 -0.04 1.89 1.88 1pymB1 ILE 199 HG12 -0.51 -0.14 -0.01 -0.04 1.49 0.79 1pymB1 ILE 199 HG13 -0.29 0.01 -0.04 -0.04 1.21 0.85 1pymB1 ILE 199 HG23 -0.01 0.03 -0.11 -0.04 0.93 0.79 1pymB1 ILE 199 HD13 -0.10 -0.01 -0.13 -0.04 0.88 0.60 1pymB1 GLU 200 H -0.09 0.39 -0.10 -0.55 8.60 8.25 1pymB1 GLU 200 HA -0.02 0.15 0.44 -0.75 4.29 4.11 1pymB1 GLU 200 HB2 -0.02 -0.07 0.09 -0.04 2.09 2.05 1pymB1 GLU 200 HB3 0.01 0.02 -0.00 -0.04 1.99 1.98 1pymB1 GLU 200 HG2 -0.04 0.08 -0.04 -0.04 2.34 2.30 1pymB1 GLU 200 HG3 -0.05 0.09 -0.06 -0.04 2.34 2.28 1pymB1 ALA 201 H -0.02 0.37 -0.15 -0.55 8.40 8.05 1pymB1 ALA 201 HA 0.03 0.02 0.29 -0.75 4.34 3.93 1pymB1 ALA 201 HB3 0.05 -0.03 0.10 -0.04 1.41 1.49 1pymB1 PHE 202 H 0.19 0.42 -0.24 -0.55 8.34 8.16 1pymB1 PHE 202 HA 0.11 -0.06 0.33 -0.75 4.62 4.24 1pymB1 PHE 202 HB2 0.23 -0.10 0.05 -0.04 3.15 3.29 1pymB1 PHE 202 HB3 0.01 0.15 0.11 -0.04 3.06 3.30 1pymB1 PHE 202 HD2 -0.08 -0.00 -0.03 -0.04 7.28 7.12 1pymB1 PHE 202 HE2 -0.51 0.02 -0.02 -0.04 7.38 6.82 1pymB1 PHE 202 HZ -1.95 0.04 -0.02 -0.04 7.32 5.35 1pymB1 LYS 204 HA 0.00 -0.05 0.35 -0.75 4.32 3.87 1pymB1 LYS 204 HB2 0.01 0.05 0.10 -0.04 1.87 1.99 1pymB1 LYS 204 HB3 0.01 -0.09 -0.09 -0.04 1.79 1.57 1pymB1 LYS 204 HG2 0.01 -0.03 0.04 -0.04 1.46 1.45 1pymB1 LYS 204 HG3 0.01 0.12 0.05 -0.04 1.46 1.61 1pymB1 LYS 204 HD2 0.02 -0.06 -0.09 -0.04 1.69 1.52 1pymB1 LYS 204 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.58 1pymB1 LYS 204 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 1pymB1 LYS 204 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 1pymB1 ALA 205 H -0.04 0.59 -0.61 -0.55 8.40 7.79 1pymB1 ALA 205 HA -0.00 0.02 0.55 -0.75 4.34 4.16 1pymB1 ALA 205 HB3 0.02 -0.03 0.07 -0.04 1.41 1.43 1pymB1 TRP 206 H -0.10 0.51 0.26 -0.55 7.97 8.09 1pymB1 TRP 206 HA -0.26 0.01 0.44 -0.75 4.62 4.06 1pymB1 TRP 206 HB2 -1.06 0.18 0.12 -0.04 3.23 2.42 1pymB1 TRP 206 HB3 -0.33 -0.03 -0.03 -0.04 3.23 2.80 1pymB1 TRP 206 HD1 -0.06 0.06 -0.05 -0.04 7.22 7.14 1pymB1 TRP 206 HE1 0.05 0.67 0.02 -0.04 10.20 10.91 1pymB1 TRP 206 HE3 -0.09 0.01 0.03 -0.04 7.59 7.49 1pymB1 TRP 206 HZ2 0.09 0.10 -0.16 -0.04 7.44 7.43 1pymB1 TRP 206 HZ3 0.09 -0.06 -0.16 -0.04 7.13 6.96 1pymB1 TRP 206 HH2 0.09 0.10 -0.17 -0.04 7.19 7.16 1pymB1 ASN 207 H 0.00 0.24 -0.23 -0.55 8.53 8.00 1pymB1 ASN 207 HA -0.06 0.04 0.26 -0.75 4.76 4.25 1pymB1 ASN 207 HB2 -0.23 0.14 0.04 -0.04 2.88 2.78 1pymB1 ASN 207 HB3 -0.12 -0.05 0.13 -0.04 2.79 2.71 1pymB1 ASN 207 HD21 -0.06 -0.06 -0.03 -0.04 7.03 6.83 1pymB1 ASN 207 HD22 -0.12 -0.03 -0.06 -0.04 7.74 7.49 1pymB1 ASN 208 H 0.01 0.02 -0.32 -0.55 8.53 7.70 1pymB1 ASN 208 HA 0.13 0.06 0.21 -0.75 4.76 4.41 1pymB1 ASN 208 HB2 -0.01 -0.10 -0.23 -0.04 2.88 2.50 1pymB1 ASN 208 HB3 -0.07 0.10 -0.01 -0.04 2.79 2.77 1pymB1 ASN 208 HD21 0.02 0.05 -0.00 -0.04 7.03 7.07 1pymB1 ASN 208 HD22 0.00 -0.08 -0.02 -0.04 7.74 7.60 1pymB1 GLN 209 H -1.42 0.22 -0.36 -0.55 8.47 6.37 1pymB1 GLN 209 HA -0.45 0.04 0.42 -0.75 4.36 3.62 1pymB1 GLN 209 HB2 -2.91 -0.07 0.06 -0.04 2.15 -0.82 1pymB1 GLN 209 HB3 -0.83 -0.05 0.01 -0.04 2.02 1.11 1pymB1 GLN 209 HG2 -0.51 -0.08 0.05 -0.04 2.40 1.82 1pymB1 GLN 209 HG3 -0.83 0.35 0.10 -0.04 2.39 1.97 1pymB1 GLN 209 HE21 -0.16 -0.16 0.03 -0.04 6.97 6.64 1pymB1 GLN 209 HE22 -0.48 0.49 0.15 -0.04 7.69 7.82 1pymB1 GLY 210 H 0.26 0.16 -0.23 -0.55 8.43 8.07 1pymB1 GLY 210 HA2 0.10 0.15 0.36 -0.51 4.01 4.12 1pymB1 GLY 210 HA3 0.26 0.02 0.27 -0.51 4.01 4.05 1pymB1 PRO 211 HA 0.12 0.06 0.52 -0.51 4.44 4.63 1pymB1 PRO 211 HB2 0.06 -0.13 0.18 -0.04 2.28 2.35 1pymB1 PRO 211 HB3 0.04 0.36 0.22 -0.04 2.02 2.60 1pymB1 PRO 211 HG2 0.06 0.10 0.05 -0.04 2.03 2.19 1pymB1 PRO 211 HG3 0.06 0.09 0.12 -0.04 2.03 2.26 1pymB1 PRO 211 HD2 0.13 0.14 0.16 -0.04 3.68 4.07 1pymB1 PRO 211 HD3 0.10 0.09 0.20 -0.04 3.65 4.00 1pymB1 VAL 212 H 0.06 0.20 0.31 -0.55 8.24 8.27 1pymB1 VAL 212 HA -0.03 0.30 1.24 -0.75 4.13 4.88 1pymB1 VAL 212 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 1pymB1 VAL 212 HG13 -0.07 -0.03 -0.05 -0.04 0.97 0.78 1pymB1 VAL 212 HG23 -0.10 0.04 -0.07 -0.04 0.95 0.78 1pymB1 VAL 213 H -0.11 0.74 0.46 -0.55 8.24 8.77 1pymB1 VAL 213 HA -0.18 0.24 0.89 -0.75 4.13 4.32 1pymB1 VAL 213 HB -0.15 -0.17 -0.08 -0.04 2.12 1.68 1pymB1 VAL 213 HG13 -0.27 0.01 -0.16 -0.04 0.97 0.50 1pymB1 VAL 213 HG23 -0.09 0.04 -0.29 -0.04 0.95 0.57 1pymB1 ILE 214 H -0.30 0.38 0.23 -0.55 8.25 8.01 1pymB1 ILE 214 HA -0.16 0.15 0.89 -0.75 4.18 4.29 1pymB1 ILE 214 HB -0.07 -0.14 0.03 -0.04 1.89 1.67 1pymB1 ILE 214 HG12 -0.42 0.12 0.02 -0.04 1.49 1.17 1pymB1 ILE 214 HG13 -0.50 -0.07 -0.27 -0.04 1.21 0.33 1pymB1 ILE 214 HG23 -0.14 0.03 -0.21 -0.04 0.93 0.58 1pymB1 ILE 214 HD13 -0.91 0.01 -0.08 -0.04 0.88 -0.15 1pymB1 VAL 215 H -0.05 0.18 0.10 -0.55 8.24 7.92 1pymB1 VAL 215 HA -0.31 0.34 0.90 -0.75 4.13 4.30 1pymB1 VAL 215 HB -0.13 -0.02 0.20 -0.04 2.12 2.13 1pymB1 VAL 215 HG13 -0.11 -0.04 0.04 -0.04 0.97 0.82 1pymB1 VAL 215 HG23 -0.52 0.01 -0.21 -0.04 0.95 0.19 1pymB1 PRO 216 HA -1.62 0.04 0.27 -0.51 4.44 2.62 1pymB1 PRO 216 HB2 0.15 0.03 -0.05 -0.04 2.28 2.37 1pymB1 PRO 216 HB3 -0.09 0.09 -0.05 -0.04 2.02 1.93 1pymB1 PRO 216 HG2 -0.26 0.11 -0.04 -0.04 2.03 1.80 1pymB1 PRO 216 HG3 -0.57 0.06 -0.07 -0.04 2.03 1.41 1pymB1 PRO 216 HD2 -0.24 0.27 0.16 -0.04 3.68 3.84 1pymB1 PRO 216 HD3 -0.43 0.23 -0.04 -0.04 3.65 3.37 1pymB1 THR 217 H -0.05 0.20 -0.52 -0.55 8.28 7.36 1pymB1 THR 217 HA 0.16 0.03 0.30 -0.75 4.39 4.12 1pymB1 THR 217 HB 0.07 0.03 0.11 -0.04 4.32 4.49 1pymB1 THR 217 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 1pymB1 LYS 218 H -0.00 0.14 -0.07 -0.55 8.42 7.93 1pymB1 LYS 218 HA 0.17 0.10 0.58 -0.75 4.32 4.41 1pymB1 LYS 218 HB2 0.16 0.04 -0.10 -0.04 1.87 1.93 1pymB1 LYS 218 HB3 0.12 0.06 -0.27 -0.04 1.79 1.66 1pymB1 LYS 218 HG2 0.05 -0.16 0.03 -0.04 1.46 1.34 1pymB1 LYS 218 HG3 0.03 -0.02 0.11 -0.04 1.46 1.54 1pymB1 LYS 218 HD2 0.04 0.08 0.04 -0.04 1.69 1.81 1pymB1 LYS 218 HD3 0.09 0.01 0.03 -0.04 1.68 1.76 1pymB1 LYS 218 HE2 0.04 -0.07 -0.11 -0.04 2.99 2.81 1pymB1 LYS 218 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1pymB1 TYR 219 H -0.25 0.05 -0.27 -0.55 8.29 7.27 1pymB1 TYR 219 HA 0.03 0.29 0.68 -0.75 4.56 4.81 1pymB1 TYR 219 HB2 0.09 -0.09 -0.14 -0.04 3.06 2.88 1pymB1 TYR 219 HB3 0.04 0.05 -0.63 -0.04 2.98 2.40 1pymB1 TYR 219 HD2 0.20 0.09 -0.13 -0.04 7.15 7.27 1pymB1 TYR 219 HE2 -0.07 0.10 -0.05 -0.04 6.85 6.79 1pymB1 TYR 220 H 0.32 0.24 -0.47 -0.55 8.29 7.83 1pymB1 TYR 220 HA 0.14 0.07 0.26 -0.75 4.56 4.27 1pymB1 TYR 220 HB2 0.06 -0.06 0.05 -0.04 3.06 3.07 1pymB1 TYR 220 HB3 0.06 0.17 0.07 -0.04 2.98 3.23 1pymB1 TYR 220 HD2 0.03 0.09 -0.12 -0.04 7.15 7.11 1pymB1 TYR 220 HE2 0.02 -0.01 -0.01 -0.04 6.85 6.81 1pymB1 LYS 221 H -0.55 0.10 -0.34 -0.55 8.42 7.08 1pymB1 LYS 221 HA -0.15 0.09 0.58 -0.75 4.32 4.09 1pymB1 LYS 221 HB2 -0.23 0.03 0.03 -0.04 1.87 1.66 1pymB1 LYS 221 HB3 -0.14 -0.03 0.08 -0.04 1.79 1.66 1pymB1 LYS 221 HG2 -0.24 -0.00 0.01 -0.04 1.46 1.19 1pymB1 LYS 221 HG3 -1.11 -0.03 -0.02 -0.04 1.46 0.25 1pymB1 LYS 221 HD2 -0.21 0.04 0.03 -0.04 1.69 1.50 1pymB1 LYS 221 HD3 -0.12 -0.02 0.01 -0.04 1.68 1.52 1pymB1 LYS 221 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 1pymB1 LYS 221 HE3 -0.03 -0.02 0.01 -0.04 2.99 2.92 1pymB1 THR 222 H 0.08 0.43 -0.28 -0.55 8.28 7.97 1pymB1 THR 222 HA -0.01 -0.00 0.36 -0.75 4.39 3.98 1pymB1 THR 222 HB 0.17 0.01 -0.00 -0.04 4.32 4.46 1pymB1 THR 222 HG23 -0.19 0.02 -0.06 -0.04 1.22 0.95 1pymB1 PRO 223 HA -0.01 0.08 0.52 -0.51 4.44 4.53 1pymB1 PRO 223 HB2 -0.05 -0.12 0.08 -0.04 2.28 2.15 1pymB1 PRO 223 HB3 -0.02 0.03 0.12 -0.04 2.02 2.10 1pymB1 PRO 223 HG2 -0.07 0.01 0.11 -0.04 2.03 2.03 1pymB1 PRO 223 HG3 -0.04 0.12 0.13 -0.04 2.03 2.19 1pymB1 PRO 223 HD2 -0.08 0.03 0.22 -0.04 3.68 3.81 1pymB1 PRO 223 HD3 -0.05 0.18 0.27 -0.04 3.65 4.01 1pymB1 THR 224 H 0.08 0.19 0.19 -0.55 8.28 8.19 1pymB1 THR 224 HA 0.13 0.12 0.40 -0.75 4.39 4.28 1pymB1 THR 224 HB 0.23 -0.03 0.11 -0.04 4.32 4.59 1pymB1 THR 224 HG23 0.57 0.02 -0.04 -0.04 1.22 1.73 1pymB1 ASP 225 H 0.05 0.07 -0.18 -0.55 8.40 7.80 1pymB1 ASP 225 HA 0.10 0.13 0.37 -0.75 4.63 4.47 1pymB1 ASP 225 HB2 0.03 -0.04 0.02 -0.04 2.71 2.68 1pymB1 ASP 225 HB3 0.05 0.05 0.00 -0.04 2.70 2.76 1pymB1 HIS 226 H -0.02 0.29 -0.50 -0.55 8.41 7.64 1pymB1 HIS 226 HA -0.05 0.06 0.51 -0.75 4.63 4.39 1pymB1 HIS 226 HB2 -0.16 -0.09 0.09 -0.04 3.26 3.07 1pymB1 HIS 226 HB3 -0.41 0.15 0.02 -0.04 3.20 2.92 1pymB1 HIS 226 HD2 -0.13 -0.04 -0.03 -0.04 6.97 6.73 1pymB1 HIS 226 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.71 1pymB1 PHE 227 H -0.21 0.27 -0.21 -0.55 8.34 7.65 1pymB1 PHE 227 HA -0.10 0.01 0.41 -0.75 4.62 4.19 1pymB1 PHE 227 HB2 0.03 0.14 0.12 -0.04 3.15 3.40 1pymB1 PHE 227 HB3 -0.04 0.02 0.01 -0.04 3.06 3.01 1pymB1 PHE 227 HD2 0.04 0.03 -0.03 -0.04 7.28 7.27 1pymB1 PHE 227 HE2 0.19 -0.04 -0.10 -0.04 7.38 7.39 1pymB1 PHE 227 HZ 0.34 -0.00 -0.10 -0.04 7.32 7.52 1pymB1 ARG 228 H 0.14 0.18 -0.17 -0.55 8.46 8.06 1pymB1 ARG 228 HA 0.07 0.16 0.39 -0.75 4.34 4.20 1pymB1 ARG 228 HB2 0.08 0.06 0.07 -0.04 1.90 2.07 1pymB1 ARG 228 HB3 0.06 -0.01 -0.02 -0.04 1.80 1.79 1pymB1 ARG 228 HG2 0.10 0.06 0.02 -0.04 1.67 1.81 1pymB1 ARG 228 HG3 0.14 -0.04 0.00 -0.04 1.67 1.73 1pymB1 ARG 228 HD2 0.10 -0.09 -0.01 -0.04 3.22 3.18 1pymB1 ARG 228 HD3 0.08 0.02 0.00 -0.04 3.22 3.28 1pymB1 ASP 229 H 0.09 0.33 -0.28 -0.55 8.40 7.99 1pymB1 ASP 229 HA 0.06 -0.02 0.26 -0.75 4.63 4.18 1pymB1 ASP 229 HB2 0.19 0.13 0.18 -0.04 2.71 3.17 1pymB1 ASP 229 HB3 0.10 -0.08 0.12 -0.04 2.70 2.80 1pymB1 GLY 231 HA2 0.04 0.03 0.20 -0.51 4.01 3.76 1pymB1 GLY 231 HA3 0.05 -0.15 0.31 -0.51 4.01 3.71 1pymB1 VAL 232 H 0.04 0.45 0.21 -0.55 8.24 8.39 1pymB1 VAL 232 HA -0.01 -0.09 0.45 -0.75 4.13 3.74 1pymB1 VAL 232 HB 0.01 -0.02 -0.01 -0.04 2.12 2.05 1pymB1 VAL 232 HG13 -0.20 -0.03 -0.13 -0.04 0.97 0.57 1pymB1 VAL 232 HG23 0.02 -0.01 0.05 -0.04 0.95 0.97 1pymB1 SER 233 H -0.05 0.26 0.32 -0.55 8.46 8.45 1pymB1 SER 233 HA -0.05 0.32 0.31 -0.75 4.49 4.32 1pymB1 SER 233 HB2 0.01 -0.05 0.18 -0.04 3.95 4.04 1pymB1 SER 233 HB3 -0.04 -0.07 0.18 -0.04 3.93 3.97 1pymB1 VAL 235 HA -0.52 -0.06 0.38 -0.75 4.13 3.18 1pymB1 VAL 235 HB -0.71 0.08 0.04 -0.04 2.12 1.48 1pymB1 VAL 235 HG13 -1.47 -0.05 -0.23 -0.04 0.97 -0.83 1pymB1 VAL 235 HG23 -0.49 -0.02 -0.02 -0.04 0.95 0.38 1pymB1 ILE 236 H -0.57 0.48 0.38 -0.55 8.25 8.00 1pymB1 ILE 236 HA -0.47 0.27 0.95 -0.75 4.18 4.18 1pymB1 ILE 236 HB -0.69 -0.07 0.11 -0.04 1.89 1.19 1pymB1 ILE 236 HG12 -0.52 0.06 -0.15 -0.04 1.49 0.84 1pymB1 ILE 236 HG13 -0.50 0.10 -0.26 -0.04 1.21 0.51 1pymB1 ILE 236 HG23 -1.22 -0.06 -0.33 -0.04 0.93 -0.72 1pymB1 ILE 236 HD13 -1.28 -0.04 -0.19 -0.04 0.88 -0.66 1pymB1 TRP 237 H -0.08 0.74 0.31 -0.55 7.97 8.39 1pymB1 TRP 237 HA 0.04 -0.02 0.60 -0.75 4.62 4.49 1pymB1 TRP 237 HB2 -0.05 0.13 0.07 -0.04 3.23 3.34 1pymB1 TRP 237 HB3 -0.00 -0.12 0.06 -0.04 3.23 3.12 1pymB1 TRP 237 HD1 0.06 0.00 -0.06 -0.04 7.22 7.18 1pymB1 TRP 237 HE1 0.08 0.04 -0.07 -0.04 10.20 10.21 1pymB1 TRP 237 HE3 -0.05 -0.10 -0.04 -0.04 7.59 7.37 1pymB1 TRP 237 HZ2 0.04 0.03 -0.07 -0.04 7.44 7.40 1pymB1 TRP 237 HZ3 0.06 -0.01 -0.07 -0.04 7.13 7.08 1pymB1 TRP 237 HH2 0.24 0.01 -0.04 -0.04 7.19 7.36 1pymB1 ALA 238 H 0.30 0.14 0.11 -0.55 8.40 8.41 1pymB1 ALA 238 HA 0.19 0.28 0.22 -0.75 4.34 4.28 1pymB1 ALA 238 HB3 0.04 -0.00 0.03 -0.04 1.41 1.44 1pymB1 ASN 239 H -0.22 0.06 0.08 -0.55 8.53 7.90 1pymB1 ASN 239 HA 0.05 0.12 0.58 -0.75 4.76 4.76 1pymB1 ASN 239 HB2 -0.07 -0.02 0.14 -0.04 2.88 2.88 1pymB1 ASN 239 HB3 0.02 0.07 -0.16 -0.04 2.79 2.67 1pymB1 ASN 239 HD21 -0.07 0.07 -0.05 -0.04 7.03 6.94 1pymB1 ASN 239 HD22 -0.02 -0.03 -0.08 -0.04 7.74 7.57 1pymB1 HIS 240 H 0.02 0.22 0.05 -0.55 8.41 8.16 1pymB1 HIS 240 HA 0.01 0.08 0.25 -0.75 4.63 4.22 1pymB1 HIS 240 HB2 0.00 0.13 0.09 -0.04 3.26 3.45 1pymB1 HIS 240 HB3 -0.04 0.08 0.07 -0.04 3.20 3.27 1pymB1 HIS 240 HD2 -0.08 0.07 -0.02 -0.04 6.97 6.89 1pymB1 HIS 240 HE1 0.16 -0.07 0.07 -0.04 7.75 7.86 1pymB1 ASN 241 H 0.12 0.21 -0.05 -0.55 8.53 8.26 1pymB1 ASN 241 HA 0.08 0.12 0.45 -0.75 4.76 4.66 1pymB1 ASN 241 HB2 0.11 0.08 0.04 -0.04 2.88 3.08 1pymB1 ASN 241 HB3 0.10 -0.04 -0.00 -0.04 2.79 2.81 1pymB1 ASN 241 HD21 0.01 0.01 0.05 -0.04 7.03 7.07 1pymB1 ASN 241 HD22 0.02 0.57 0.20 -0.04 7.74 8.48 1pymB1 LEU 242 H 0.11 0.10 -0.29 -0.55 8.37 7.75 1pymB1 LEU 242 HA -0.08 0.07 0.33 -0.75 4.35 3.92 1pymB1 LEU 242 HB2 -0.13 -0.03 0.03 -0.04 1.64 1.46 1pymB1 LEU 242 HB3 -0.05 0.12 0.08 -0.04 1.64 1.75 1pymB1 LEU 242 HG -0.13 0.01 -0.36 -0.04 1.64 1.12 1pymB1 LEU 242 HD13 -0.40 0.03 -0.01 -0.04 0.93 0.50 1pymB1 LEU 242 HD23 -0.09 -0.01 -0.08 -0.04 0.89 0.67 1pymB1 ARG 243 H -0.03 0.44 -0.09 -0.55 8.46 8.23 1pymB1 ARG 243 HA -0.04 0.03 0.48 -0.75 4.34 4.05 1pymB1 ARG 243 HB2 -0.04 0.05 0.10 -0.04 1.90 1.97 1pymB1 ARG 243 HB3 -0.03 0.01 0.03 -0.04 1.80 1.76 1pymB1 ARG 243 HG2 -0.06 -0.01 0.01 -0.04 1.67 1.58 1pymB1 ARG 243 HG3 -0.08 -0.00 0.05 -0.04 1.67 1.60 1pymB1 ARG 243 HD2 -0.14 -0.07 -0.06 -0.04 3.22 2.91 1pymB1 ARG 243 HD3 -0.23 -0.07 -0.26 -0.04 3.22 2.62 1pymB1 ALA 244 H 0.03 0.64 -0.11 -0.55 8.40 8.41 1pymB1 ALA 244 HA 0.01 0.01 0.36 -0.75 4.34 3.96 1pymB1 ALA 244 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 1pymB1 SER 245 H 0.04 0.60 -0.14 -0.55 8.46 8.41 1pymB1 SER 245 HA 0.02 0.00 0.63 -0.75 4.49 4.39 1pymB1 SER 245 HB2 0.05 0.00 0.08 -0.04 3.95 4.04 1pymB1 SER 245 HB3 0.09 -0.00 0.13 -0.04 3.93 4.11 1pymB1 VAL 246 H -0.02 0.54 -0.15 -0.55 8.24 8.06 1pymB1 VAL 246 HA -0.02 0.01 0.40 -0.75 4.13 3.76 1pymB1 VAL 246 HB -0.03 0.11 0.17 -0.04 2.12 2.33 1pymB1 VAL 246 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.80 1pymB1 VAL 246 HG23 -0.06 0.05 0.01 -0.04 0.95 0.92 1pymB1 SER 247 H -0.01 0.49 -0.10 -0.55 8.46 8.30 1pymB1 SER 247 HA -0.01 -0.01 0.38 -0.75 4.49 4.10 1pymB1 SER 247 HB2 -0.01 0.00 0.16 -0.04 3.95 4.06 1pymB1 SER 247 HB3 -0.00 0.10 0.15 -0.04 3.93 4.14 1pymB1 ALA 248 H -0.00 0.52 -0.17 -0.55 8.40 8.20 1pymB1 ALA 248 HA -0.00 0.00 0.37 -0.75 4.34 3.96 1pymB1 ALA 248 HB3 0.00 0.03 0.15 -0.04 1.41 1.55 1pymB1 ILE 249 H -0.00 0.63 -0.05 -0.55 8.25 8.28 1pymB1 ILE 249 HA -0.00 -0.01 0.48 -0.75 4.18 3.89 1pymB1 ILE 249 HB -0.01 0.07 0.13 -0.04 1.89 2.04 1pymB1 ILE 249 HG12 -0.00 -0.06 0.02 -0.04 1.49 1.41 1pymB1 ILE 249 HG13 0.00 0.07 0.08 -0.04 1.21 1.32 1pymB1 ILE 249 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.78 1pymB1 ILE 249 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 1pymB1 GLN 250 H -0.01 0.76 0.02 -0.55 8.47 8.69 1pymB1 GLN 250 HA -0.02 -0.02 0.49 -0.75 4.36 4.07 1pymB1 GLN 250 HB2 -0.01 0.19 0.21 -0.04 2.15 2.49 1pymB1 GLN 250 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.93 1pymB1 GLN 250 HG2 -0.02 -0.05 0.06 -0.04 2.40 2.35 1pymB1 GLN 250 HG3 -0.02 0.01 0.08 -0.04 2.39 2.41 1pymB1 GLN 250 HE21 -0.02 -0.03 -0.02 -0.04 6.97 6.86 1pymB1 GLN 250 HE22 -0.02 -0.01 -0.00 -0.04 7.69 7.61 1pymB1 GLN 251 H -0.00 0.55 -0.22 -0.55 8.47 8.24 1pymB1 GLN 251 HA 0.00 0.01 0.45 -0.75 4.36 4.08 1pymB1 GLN 251 HB2 0.00 0.11 0.19 -0.04 2.15 2.41 1pymB1 GLN 251 HB3 0.00 -0.05 -0.01 -0.04 2.02 1.93 1pymB1 GLN 251 HG2 0.00 -0.07 0.03 -0.04 2.40 2.32 1pymB1 GLN 251 HG3 -0.00 0.22 0.09 -0.04 2.39 2.65 1pymB1 GLN 251 HE21 -0.00 -0.02 -0.04 -0.04 6.97 6.86 1pymB1 GLN 251 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.58 1pymB1 THR 252 H 0.00 0.66 0.09 -0.55 8.28 8.48 1pymB1 THR 252 HA 0.01 -0.01 0.46 -0.75 4.39 4.09 1pymB1 THR 252 HB 0.00 0.06 0.19 -0.04 4.32 4.53 1pymB1 THR 252 HG23 0.00 -0.03 -0.06 -0.04 1.22 1.09 1pymB1 THR 253 H 0.00 0.69 -0.10 -0.55 8.28 8.33 1pymB1 THR 253 HA 0.03 -0.02 0.39 -0.75 4.39 4.03 1pymB1 THR 253 HB -0.01 0.09 0.11 -0.04 4.32 4.46 1pymB1 THR 253 HG23 -0.01 -0.02 -0.07 -0.04 1.22 1.08 1pymB1 LYS 254 H 0.01 0.51 -0.16 -0.55 8.42 8.22 1pymB1 LYS 254 HA 0.07 0.00 0.48 -0.75 4.32 4.11 1pymB1 LYS 254 HB2 0.01 0.05 0.17 -0.04 1.87 2.05 1pymB1 LYS 254 HB3 0.02 0.15 0.22 -0.04 1.79 2.15 1pymB1 LYS 254 HG2 0.05 -0.03 -0.31 -0.04 1.46 1.13 1pymB1 LYS 254 HG3 0.05 -0.04 0.02 -0.04 1.46 1.45 1pymB1 LYS 254 HD2 0.01 0.01 0.00 -0.04 1.69 1.67 1pymB1 LYS 254 HD3 0.02 0.01 -0.01 -0.04 1.68 1.66 1pymB1 LYS 254 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.93 1pymB1 LYS 254 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 1pymB1 GLN 255 H 0.03 0.67 -0.04 -0.55 8.47 8.58 1pymB1 GLN 255 HA 0.03 -0.00 0.42 -0.75 4.36 4.05 1pymB1 GLN 255 HB2 0.02 0.11 0.12 -0.04 2.15 2.36 1pymB1 GLN 255 HB3 0.02 0.05 0.14 -0.04 2.02 2.19 1pymB1 GLN 255 HG2 0.01 0.07 -0.20 -0.04 2.40 2.23 1pymB1 GLN 255 HG3 0.01 -0.09 -0.26 -0.04 2.39 2.00 1pymB1 GLN 255 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 1pymB1 GLN 255 HE22 0.00 -0.08 -0.01 -0.04 7.69 7.56 1pymB1 ILE 256 H 0.04 0.61 -0.02 -0.55 8.25 8.33 1pymB1 ILE 256 HA 0.01 0.08 0.58 -0.75 4.18 4.10 1pymB1 ILE 256 HB 0.05 0.11 0.09 -0.04 1.89 2.10 1pymB1 ILE 256 HG12 0.01 -0.07 0.05 -0.04 1.49 1.44 1pymB1 ILE 256 HG13 0.02 0.11 0.13 -0.04 1.21 1.43 1pymB1 ILE 256 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 1pymB1 ILE 256 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.77 1pymB1 TYR 257 H 0.16 0.66 -0.16 -0.55 8.29 8.40 1pymB1 TYR 257 HA -0.00 -0.02 0.44 -0.75 4.56 4.22 1pymB1 TYR 257 HB2 -0.00 0.05 0.14 -0.04 3.06 3.21 1pymB1 TYR 257 HB3 -0.00 0.09 0.19 -0.04 2.98 3.21 1pymB1 TYR 257 HD2 -0.00 0.00 -0.05 -0.04 7.15 7.06 1pymB1 TYR 257 HE2 -0.00 -0.03 -0.01 -0.04 6.85 6.76 1pymB1 ASP 258 H 0.09 0.56 -0.16 -0.55 8.40 8.34 1pymB1 ASP 258 HA -0.11 0.03 0.58 -0.75 4.63 4.39 1pymB1 ASP 258 HB2 0.03 0.08 0.22 -0.04 2.71 3.00 1pymB1 ASP 258 HB3 0.00 -0.07 0.02 -0.04 2.70 2.61 1pymB1 ASP 259 H -0.01 0.68 0.10 -0.55 8.40 8.63 1pymB1 ASP 259 HA -0.03 0.07 0.40 -0.75 4.63 4.31 1pymB1 ASP 259 HB2 -0.01 0.09 0.14 -0.04 2.71 2.89 1pymB1 ASP 259 HB3 -0.02 -0.14 -0.01 -0.04 2.70 2.50 1pymB1 GLN 260 H -0.06 0.54 -0.20 -0.55 8.47 8.19 1pymB1 GLN 260 HA -0.05 0.06 0.31 -0.75 4.36 3.93 1pymB1 GLN 260 HB2 -0.06 0.10 0.15 -0.04 2.15 2.30 1pymB1 GLN 260 HB3 -0.06 -0.10 0.20 -0.04 2.02 2.02 1pymB1 GLN 260 HG2 -0.17 0.11 0.01 -0.04 2.40 2.31 1pymB1 GLN 260 HG3 -0.13 0.12 -0.30 -0.04 2.39 2.04 1pymB1 GLN 260 HE21 -0.10 -0.08 0.02 -0.04 6.97 6.77 1pymB1 GLN 260 HE22 -0.20 0.07 0.04 -0.04 7.69 7.56 1pymB1 SER 261 H -0.02 0.33 -0.03 -0.55 8.46 8.19 1pymB1 SER 261 HA -0.01 0.12 0.58 -0.75 4.49 4.42 1pymB1 SER 261 HB2 -0.02 0.29 -0.21 -0.04 3.95 3.98 1pymB1 SER 261 HB3 -0.01 -0.03 -0.18 -0.04 3.93 3.67 1pymB1 LEU 262 H -0.01 0.19 0.15 -0.55 8.37 8.16 1pymB1 LEU 262 HA -0.00 0.21 0.73 -0.75 4.35 4.53 1pymB1 LEU 262 HB2 -0.00 0.04 0.03 -0.04 1.64 1.66 1pymB1 LEU 262 HB3 -0.00 -0.02 0.12 -0.04 1.64 1.69 1pymB1 LEU 262 HG -0.00 0.00 -0.08 -0.04 1.64 1.52 1pymB1 LEU 262 HD13 -0.00 0.02 -0.01 -0.04 0.93 0.89 1pymB1 LEU 262 HD23 0.00 0.03 -0.07 -0.04 0.89 0.81 1pymB1 VAL 263 H -0.01 0.13 -0.03 -0.55 8.24 7.79 1pymB1 VAL 263 HA -0.00 0.09 0.41 -0.75 4.13 3.87 1pymB1 VAL 263 HB -0.00 0.06 0.07 -0.04 2.12 2.21 1pymB1 VAL 263 HG13 -0.01 -0.00 0.07 -0.04 0.97 0.99 1pymB1 VAL 263 HG23 -0.01 0.02 -0.06 -0.04 0.95 0.87 1pymB1 ASN 264 H -0.00 0.12 -0.37 -0.55 8.53 7.73 1pymB1 ASN 264 HA -0.00 0.21 0.66 -0.75 4.76 4.88 1pymB1 ASN 264 HB2 0.00 0.03 -0.03 -0.04 2.88 2.84 1pymB1 ASN 264 HB3 0.00 0.05 0.11 -0.04 2.79 2.91 1pymB1 ASN 264 HD21 -0.00 0.02 -0.05 -0.04 7.03 6.96 1pymB1 ASN 264 HD22 -0.00 0.05 -0.04 -0.04 7.74 7.71 1pymB1 VAL 265 H -0.00 0.28 -0.32 -0.55 8.24 7.65 1pymB1 VAL 265 HA -0.00 0.26 0.90 -0.75 4.13 4.54 1pymB1 VAL 265 HB -0.00 0.01 0.06 -0.04 2.12 2.14 1pymB1 VAL 265 HG13 0.01 0.02 -0.10 -0.04 0.97 0.85 1pymB1 VAL 265 HG23 -0.00 -0.01 -0.00 -0.04 0.95 0.90 1pymB1 GLU 266 H -0.00 0.49 0.13 -0.55 8.60 8.67 1pymB1 GLU 266 HA -0.01 0.04 0.33 -0.75 4.29 3.90 1pymB1 GLU 266 HB2 -0.01 0.09 0.12 -0.04 2.09 2.25 1pymB1 GLU 266 HB3 -0.01 0.05 0.06 -0.04 1.99 2.05 1pymB1 GLU 266 HG2 -0.01 -0.02 -0.01 -0.04 2.34 2.27 1pymB1 GLU 266 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.31 1pymB1 ASP 267 H -0.00 0.13 -0.41 -0.55 8.40 7.57 1pymB1 ASP 267 HA -0.01 0.16 0.69 -0.75 4.63 4.72 1pymB1 ASP 267 HB2 -0.00 0.03 -0.06 -0.04 2.71 2.63 1pymB1 ASP 267 HB3 -0.00 0.01 0.09 -0.04 2.70 2.75 1pymB1 LYS 268 H -0.01 0.45 -0.38 -0.55 8.42 7.93 1pymB1 LYS 268 HA -0.00 0.20 0.93 -0.75 4.32 4.69 1pymB1 LYS 268 HB2 -0.00 0.03 0.03 -0.04 1.87 1.89 1pymB1 LYS 268 HB3 -0.00 -0.03 0.15 -0.04 1.79 1.87 1pymB1 LYS 268 HG2 -0.00 0.03 -0.21 -0.04 1.46 1.24 1pymB1 LYS 268 HG3 -0.00 -0.17 -0.28 -0.04 1.46 0.97 1pymB1 LYS 268 HD2 -0.00 0.07 0.02 -0.04 1.69 1.74 1pymB1 LYS 268 HD3 -0.00 0.00 0.09 -0.04 1.68 1.73 1pymB1 LYS 268 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 1pymB1 LYS 268 HE3 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1pymB1 ILE 269 H -0.01 0.27 -0.11 -0.55 8.25 7.85 1pymB1 ILE 269 HA -0.01 0.11 0.78 -0.75 4.18 4.31 1pymB1 ILE 269 HB -0.01 -0.06 0.08 -0.04 1.89 1.86 1pymB1 ILE 269 HG12 -0.01 0.07 -0.01 -0.04 1.49 1.49 1pymB1 ILE 269 HG13 -0.02 0.18 -0.20 -0.04 1.21 1.12 1pymB1 ILE 269 HG23 -0.01 0.02 -0.16 -0.04 0.93 0.74 1pymB1 ILE 269 HD13 -0.01 -0.05 -0.14 -0.04 0.88 0.64 1pymB1 VAL 270 H -0.02 0.08 0.11 -0.55 8.24 7.86 1pymB1 VAL 270 HA -0.02 0.11 0.47 -0.75 4.13 3.93 1pymB1 VAL 270 HB -0.02 -0.07 0.11 -0.04 2.12 2.10 1pymB1 VAL 270 HG13 -0.01 0.02 0.02 -0.04 0.97 0.95 1pymB1 VAL 270 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.80 1pymB1 SER 271 H -0.03 0.08 0.18 -0.55 8.46 8.14 1pymB1 SER 271 HA -0.05 0.21 0.50 -0.75 4.49 4.40 1pymB1 SER 271 HB2 -0.04 -0.06 0.16 -0.04 3.95 3.97 1pymB1 SER 271 HB3 -0.03 0.17 0.15 -0.04 3.93 4.18 1pymB1 VAL 272 H -0.10 0.21 0.19 -0.55 8.24 7.99 1pymB1 VAL 272 HA -0.27 0.14 0.47 -0.75 4.13 3.71 1pymB1 VAL 272 HB -0.18 -0.01 0.14 -0.04 2.12 2.03 1pymB1 VAL 272 HG13 -0.68 0.01 -0.03 -0.04 0.97 0.24 1pymB1 VAL 272 HG23 -0.11 0.03 0.07 -0.04 0.95 0.90 1pymB1 LYS 273 H -0.11 0.11 -0.10 -0.55 8.42 7.77 1pymB1 LYS 273 HA -0.02 0.09 0.43 -0.75 4.32 4.07 1pymB1 LYS 273 HB2 0.01 -0.00 0.02 -0.04 1.87 1.85 1pymB1 LYS 273 HB3 0.07 0.06 0.01 -0.04 1.79 1.90 1pymB1 LYS 273 HG2 0.17 0.02 0.02 -0.04 1.46 1.64 1pymB1 LYS 273 HG3 0.03 -0.04 0.06 -0.04 1.46 1.47 1pymB1 LYS 273 HD2 0.04 0.02 0.00 -0.04 1.69 1.72 1pymB1 LYS 273 HD3 0.09 0.03 0.00 -0.04 1.68 1.76 1pymB1 LYS 273 HE2 0.10 0.01 -0.00 -0.04 2.99 3.06 1pymB1 LYS 273 HE3 0.06 -0.01 0.01 -0.04 2.99 3.00 1pymB1 GLU 274 H -0.08 0.14 -0.49 -0.55 8.60 7.63 1pymB1 GLU 274 HA -0.00 0.10 0.50 -0.75 4.29 4.14 1pymB1 GLU 274 HB2 -0.02 -0.06 0.08 -0.04 2.09 2.05 1pymB1 GLU 274 HB3 -0.05 0.20 0.04 -0.04 1.99 2.15 1pymB1 GLU 274 HG2 -0.01 -0.01 -0.02 -0.04 2.34 2.26 1pymB1 GLU 274 HG3 -0.01 0.02 -0.24 -0.04 2.34 2.07 1pymB1 ILE 275 H -0.15 0.32 -0.15 -0.55 8.25 7.71 1pymB1 ILE 275 HA -0.04 0.06 0.50 -0.75 4.18 3.95 1pymB1 ILE 275 HB -0.32 0.13 0.19 -0.04 1.89 1.84 1pymB1 ILE 275 HG12 -0.14 0.13 0.04 -0.04 1.49 1.49 1pymB1 ILE 275 HG13 -0.12 -0.01 0.01 -0.04 1.21 1.05 1pymB1 ILE 275 HG23 -0.03 -0.01 -0.09 -0.04 0.93 0.77 1pymB1 ILE 275 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.74 1pymB1 PHE 276 H -0.30 0.49 -0.07 -0.55 8.34 7.91 1pymB1 PHE 276 HA 0.01 0.05 0.36 -0.75 4.62 4.29 1pymB1 PHE 276 HB2 0.01 0.11 0.10 -0.04 3.15 3.33 1pymB1 PHE 276 HB3 0.01 -0.07 -0.00 -0.04 3.06 2.96 1pymB1 PHE 276 HD2 0.01 -0.02 -0.03 -0.04 7.28 7.20 1pymB1 PHE 276 HE2 0.01 -0.00 -0.05 -0.04 7.38 7.30 1pymB1 PHE 276 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 1pymB1 ARG 277 H 0.10 0.46 -0.27 -0.55 8.46 8.20 1pymB1 ARG 277 HA 0.08 -0.08 0.56 -0.75 4.34 4.16 1pymB1 ARG 277 HB2 0.06 0.03 0.15 -0.04 1.90 2.11 1pymB1 ARG 277 HB3 0.04 0.11 0.13 -0.04 1.80 2.04 1pymB1 ARG 277 HG2 0.04 0.03 -0.07 -0.04 1.67 1.63 1pymB1 ARG 277 HG3 0.04 -0.05 0.04 -0.04 1.67 1.66 1pymB1 ARG 277 HD2 0.03 0.02 -0.01 -0.04 3.22 3.21 1pymB1 ARG 277 HD3 0.03 -0.05 -0.00 -0.04 3.22 3.15 1pymB1 LEU 278 H 0.04 0.56 -0.07 -0.55 8.37 8.35 1pymB1 LEU 278 HA 0.04 0.09 0.58 -0.75 4.35 4.31 1pymB1 LEU 278 HB2 0.02 0.06 0.18 -0.04 1.64 1.86 1pymB1 LEU 278 HB3 0.03 -0.04 0.02 -0.04 1.64 1.61 1pymB1 LEU 278 HG 0.02 0.02 0.07 -0.04 1.64 1.71 1pymB1 LEU 278 HD13 0.00 -0.03 -0.05 -0.04 0.93 0.81 1pymB1 LEU 278 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1pymB1 GLN 279 H 0.09 0.42 -0.26 -0.55 8.47 8.18 1pymB1 GLN 279 HA 0.06 0.10 0.61 -0.75 4.36 4.38 1pymB1 GLN 279 HB2 0.15 -0.01 0.10 -0.04 2.15 2.34 1pymB1 GLN 279 HB3 0.09 -0.04 0.07 -0.04 2.02 2.10 1pymB1 GLN 279 HG2 0.07 -0.02 0.00 -0.04 2.40 2.41 1pymB1 GLN 279 HG3 0.08 0.11 -0.02 -0.04 2.39 2.51 1pymB1 GLN 279 HE21 0.11 -0.03 -0.03 -0.04 6.97 6.97 1pymB1 GLN 279 HE22 0.06 0.01 -0.02 -0.04 7.69 7.69 1pymB1 ARG 280 H 0.07 0.31 -0.56 -0.55 8.46 7.72 1pymB1 ARG 280 HA 0.05 0.05 0.37 -0.75 4.34 4.05 1pymB1 ARG 280 HB2 0.04 0.23 0.10 -0.04 1.90 2.24 1pymB1 ARG 280 HB3 0.04 -0.15 0.21 -0.04 1.80 1.85 1pymB1 ARG 280 HG2 0.05 0.10 -0.40 -0.04 1.67 1.37 1pymB1 ARG 280 HG3 0.04 0.03 -0.06 -0.04 1.67 1.64 1pymB1 ARG 280 HD2 0.04 -0.07 0.03 -0.04 3.22 3.18 1pymB1 ARG 280 HD3 0.04 0.01 0.10 -0.04 3.22 3.33 1pymB1 ASP 281 H 0.08 0.67 0.02 -0.55 8.40 8.62 1pymB1 ASP 281 HA 0.00 0.10 0.39 -0.75 4.63 4.36 1pymB1 ASP 281 HB2 -0.00 0.04 0.09 -0.04 2.71 2.80 1pymB1 ASP 281 HB3 0.02 -0.02 -0.02 -0.04 2.70 2.65 1pymB1 ASP 282 H 0.03 0.15 -0.30 -0.55 8.40 7.73 1pymB1 ASP 282 HA 0.00 0.07 0.40 -0.75 4.63 4.34 1pymB1 ASP 282 HB2 0.02 -0.01 0.05 -0.04 2.71 2.73 1pymB1 ASP 282 HB3 0.02 0.06 0.04 -0.04 2.70 2.78 1pymB1 GLU 283 H 0.02 0.41 -0.28 -0.55 8.60 8.20 1pymB1 GLU 283 HA 0.02 0.04 0.34 -0.75 4.29 3.94 1pymB1 GLU 283 HB2 0.03 -0.01 0.11 -0.04 2.09 2.17 1pymB1 GLU 283 HB3 0.03 0.16 0.13 -0.04 1.99 2.27 1pymB1 GLU 283 HG2 0.03 -0.05 0.07 -0.04 2.34 2.35 1pymB1 GLU 283 HG3 0.03 0.06 0.02 -0.04 2.34 2.40 1pymB1 LEU 284 H 0.01 0.29 -0.17 -0.55 8.37 7.96 1pymB1 LEU 284 HA 0.03 0.04 0.41 -0.75 4.35 4.08 1pymB1 LEU 284 HB2 0.01 0.06 0.11 -0.04 1.64 1.77 1pymB1 LEU 284 HB3 -0.01 0.08 0.17 -0.04 1.64 1.83 1pymB1 LEU 284 HG -0.00 -0.02 -0.11 -0.04 1.64 1.46 1pymB1 LEU 284 HD13 0.02 -0.01 0.03 -0.04 0.93 0.93 1pymB1 LEU 284 HD23 -0.01 0.00 -0.00 -0.04 0.89 0.84 1pymB1 VAL 285 H -0.01 0.52 -0.07 -0.55 8.24 8.14 1pymB1 VAL 285 HA -0.01 -0.01 0.33 -0.75 4.13 3.68 1pymB1 VAL 285 HB -0.01 0.16 0.17 -0.04 2.12 2.39 1pymB1 VAL 285 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.75 1pymB1 VAL 285 HG23 -0.04 0.02 0.03 -0.04 0.95 0.92 1pymB1 GLN 286 H 0.00 0.46 -0.29 -0.55 8.47 8.10 1pymB1 GLN 286 HA -0.02 0.01 0.45 -0.75 4.36 4.05 1pymB1 GLN 286 HB2 0.01 0.12 0.15 -0.04 2.15 2.39 1pymB1 GLN 286 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.97 1pymB1 GLN 286 HG2 -0.01 -0.05 0.02 -0.04 2.40 2.33 1pymB1 GLN 286 HG3 -0.00 0.06 0.04 -0.04 2.39 2.45 1pymB1 GLN 286 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.90 1pymB1 GLN 286 HE22 0.00 -0.02 -0.01 -0.04 7.69 7.61 1pymB1 ALA 287 H 0.03 0.52 -0.05 -0.55 8.40 8.35 1pymB1 ALA 287 HA 0.08 0.01 0.53 -0.75 4.34 4.21 1pymB1 ALA 287 HB3 0.15 0.02 0.13 -0.04 1.41 1.67 1pymB1 GLU 288 H 0.03 0.76 -0.03 -0.55 8.60 8.82 1pymB1 GLU 288 HA 0.06 -0.01 0.40 -0.75 4.29 3.99 1pymB1 GLU 288 HB2 0.00 0.13 0.08 -0.04 2.09 2.26 1pymB1 GLU 288 HB3 0.01 -0.04 0.01 -0.04 1.99 1.92 1pymB1 GLU 288 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.28 1pymB1 GLU 288 HG3 0.02 0.11 -0.01 -0.04 2.34 2.43 1pymB1 ASP 289 H -0.03 0.33 -0.34 -0.55 8.40 7.82 1pymB1 ASP 289 HA -0.04 0.12 0.71 -0.75 4.63 4.67 1pymB1 ASP 289 HB2 -0.05 -0.04 0.03 -0.04 2.71 2.60 1pymB1 ASP 289 HB3 -0.03 -0.07 0.09 -0.04 2.70 2.65 1pymB1 LYS 290 H -0.19 0.26 -0.25 -0.55 8.42 7.69 1pymB1 LYS 290 HA -0.23 0.07 0.72 -0.75 4.32 4.13 1pymB1 LYS 290 HB2 -1.20 0.04 0.25 -0.04 1.87 0.92 1pymB1 LYS 290 HB3 -0.91 -0.07 0.04 -0.04 1.79 0.82 1pymB1 LYS 290 HG2 -0.24 -0.05 0.04 -0.04 1.46 1.17 1pymB1 LYS 290 HG3 -0.24 0.24 0.13 -0.04 1.46 1.56 1pymB1 LYS 290 HD2 -0.34 -0.01 0.04 -0.04 1.69 1.34 1pymB1 LYS 290 HD3 -0.27 -0.04 0.02 -0.04 1.68 1.35 1pymB1 LYS 290 HE2 -0.08 -0.04 -0.00 -0.04 2.99 2.83 1pymB1 LYS 290 HE3 -0.08 0.06 -0.02 -0.04 2.99 2.90 1pymB1 TYR 291 H -0.22 0.65 0.12 -0.55 8.29 8.29 1pymB1 TYR 291 HA -0.00 0.18 0.59 -0.75 4.56 4.57 1pymB1 TYR 291 HB2 -0.00 0.02 -0.02 -0.04 3.06 3.02 1pymB1 TYR 291 HB3 -0.00 -0.06 0.10 -0.04 2.98 2.98 1pymB1 TYR 291 HD2 -0.00 0.04 -0.01 -0.04 7.15 7.14 1pymB1 TYR 291 HE2 -0.00 -0.02 0.01 -0.04 6.85 6.80 1pymB1 LEU 292 H 0.03 0.48 -0.17 -0.55 8.37 8.16 1pymB1 LEU 292 HA 0.05 0.12 0.94 -0.75 4.35 4.70 1pymB1 LEU 292 HB2 0.02 0.22 0.23 -0.04 1.64 2.06 1pymB1 LEU 292 HB3 0.02 0.02 0.05 -0.04 1.64 1.68 1pymB1 LEU 292 HG 0.05 -0.07 -0.04 -0.04 1.64 1.54 1pymB1 LEU 292 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 1pymB1 LEU 292 HD23 0.03 0.02 0.04 -0.04 0.89 0.94 1pymB1 PRO 293 HA 0.01 0.19 0.38 -0.51 4.44 4.50 1pymB1 PRO 293 HB2 0.01 -0.02 0.06 -0.04 2.28 2.29 1pymB1 PRO 293 HB3 0.02 0.05 0.03 -0.04 2.02 2.08 1pymB1 PRO 293 HG2 0.01 -0.02 0.05 -0.04 2.03 2.03 1pymB1 PRO 293 HG3 0.02 0.01 0.06 -0.04 2.03 2.07 1pymB1 PRO 293 HD2 0.03 0.02 0.20 -0.04 3.68 3.89 1pymB1 PRO 293 HD3 0.04 0.30 0.15 -0.04 3.65 4.10