============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 27 rings ring int. center anis. iso. TYR 19 0.840 60.332 58.919 10.154 -99.200 -91.000 TYR 33 0.840 59.107 59.741 3.720 -99.200 -91.000 TYR 44 0.840 68.307 68.311 16.361 -99.200 -91.000 PHE 55 1.000 50.770 60.988 16.121 -99.200 -91.000 TYR 73 0.840 18.740 66.410 14.432 -99.200 -91.000 HIS 74 0.900 16.584 56.439 10.898 -99.200 -91.000 HIS 77 0.900 13.112 62.980 7.329 -99.200 -91.000 TRP 80 1.040 8.268 66.363 9.705 -99.200 -91.000 TRP6 80 1.020 8.711 66.183 7.380 -99.200 -91.000 PHE 96 1.000 23.954 65.974 12.453 -99.200 -91.000 PHE 99 1.000 28.370 68.081 16.084 -99.200 -91.000 TYR 107 0.840 32.647 67.911 19.565 -99.200 -91.000 TYR 110 0.840 33.461 59.910 15.153 -99.200 -91.000 PHE 113 1.000 36.496 57.804 10.115 -99.200 -91.000 TYR 121 0.840 23.263 57.725 11.057 -99.200 -91.000 HIS 123 0.900 19.708 56.661 1.461 -99.200 -91.000 PHE 124 1.000 21.052 61.463 9.013 -99.200 -91.000 HIS 129 0.900 27.791 76.181 2.959 -99.200 -91.000 PHE 131 1.000 26.235 65.903 7.084 -99.200 -91.000 TRP 138 1.040 28.767 68.869 23.128 -99.200 -91.000 TRP6 138 1.020 29.130 66.767 22.101 -99.200 -91.000 TYR 141 0.840 23.288 68.806 17.250 -99.200 -91.000 TRP 148 1.040 15.262 60.107 20.610 -99.200 -91.000 TRP6 148 1.020 17.294 59.055 20.060 -99.200 -91.000 HIS 149 0.900 18.996 58.681 24.363 -99.200 -91.000 TYR 155 0.840 14.638 54.487 17.169 -99.200 -91.000 HIS 156 0.900 7.986 53.355 14.460 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wpbB1 GLN 3 HA -0.03 -0.02 0.16 -0.75 4.36 3.72 1wpbB1 GLN 3 HB2 -0.00 -0.05 0.07 -0.04 2.15 2.13 1wpbB1 GLN 3 HB3 0.00 0.02 -0.05 -0.04 2.02 1.95 1wpbB1 GLN 3 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.33 1wpbB1 GLN 3 HG3 0.00 -0.07 -0.03 -0.04 2.39 2.24 1wpbB1 GLN 3 HE21 0.13 0.18 -0.11 -0.04 6.97 7.14 1wpbB1 GLN 3 HE22 0.02 -0.05 -0.07 -0.04 7.69 7.56 1wpbB1 GLU 4 H -0.03 0.10 0.08 -0.55 8.60 8.20 1wpbB1 GLU 4 HA -0.01 0.11 0.81 -0.75 4.29 4.45 1wpbB1 GLU 4 HB2 -0.01 0.02 0.08 -0.04 2.09 2.13 1wpbB1 GLU 4 HB3 -0.03 -0.01 0.09 -0.04 1.99 2.00 1wpbB1 GLU 4 HG2 -0.03 0.01 -0.28 -0.04 2.34 2.00 1wpbB1 GLU 4 HG3 -0.01 -0.06 -0.06 -0.04 2.34 2.17 1wpbB1 SER 5 H -0.01 0.11 0.10 -0.55 8.46 8.12 1wpbB1 SER 5 HA 0.00 0.15 0.36 -0.75 4.49 4.24 1wpbB1 SER 5 HB2 0.01 0.12 0.10 -0.04 3.95 4.14 1wpbB1 SER 5 HB3 0.01 -0.01 0.09 -0.04 3.93 3.97 1wpbB1 THR 6 H 0.02 0.21 0.14 -0.55 8.28 8.10 1wpbB1 THR 6 HA -0.01 0.10 0.36 -0.75 4.39 4.08 1wpbB1 THR 6 HB 0.04 0.01 0.04 -0.04 4.32 4.37 1wpbB1 THR 6 HG23 0.04 0.01 0.01 -0.04 1.22 1.25 1wpbB1 MET 7 H 0.02 0.02 -0.41 -0.55 8.47 7.55 1wpbB1 MET 7 HA 0.02 0.11 0.29 -0.75 4.52 4.19 1wpbB1 MET 7 HB2 0.02 -0.04 0.01 -0.04 2.15 2.09 1wpbB1 MET 7 HB3 0.02 0.05 0.02 -0.04 2.03 2.08 1wpbB1 MET 7 HG2 0.03 0.04 -0.03 -0.04 2.63 2.63 1wpbB1 MET 7 HG3 0.03 -0.09 -0.13 -0.04 2.56 2.32 1wpbB1 MET 7 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 1wpbB1 GLU 8 H 0.00 0.33 -0.44 -0.55 8.60 7.94 1wpbB1 GLU 8 HA 0.00 0.14 0.55 -0.75 4.29 4.23 1wpbB1 GLU 8 HB2 -0.01 0.15 0.02 -0.04 2.09 2.22 1wpbB1 GLU 8 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.01 1wpbB1 GLU 8 HG2 0.00 0.05 -0.05 -0.04 2.34 2.30 1wpbB1 GLU 8 HG3 0.00 -0.11 -0.07 -0.04 2.34 2.12 1wpbB1 MET 9 H 0.00 0.43 -0.42 -0.55 8.47 7.93 1wpbB1 MET 9 HA -0.01 -0.02 0.29 -0.75 4.52 4.02 1wpbB1 MET 9 HB2 -0.01 -0.14 0.07 -0.04 2.15 2.03 1wpbB1 MET 9 HB3 -0.01 0.04 0.10 -0.04 2.03 2.13 1wpbB1 MET 9 HG2 0.01 0.20 0.03 -0.04 2.63 2.83 1wpbB1 MET 9 HG3 0.00 -0.01 -0.29 -0.04 2.56 2.22 1wpbB1 MET 9 HE3 0.03 -0.00 0.01 -0.04 2.10 2.09 1wpbB1 THR 10 H -0.01 0.02 0.19 -0.55 8.28 7.93 1wpbB1 THR 10 HA -0.00 0.29 0.62 -0.75 4.39 4.54 1wpbB1 THR 10 HB -0.01 -0.06 0.20 -0.04 4.32 4.41 1wpbB1 THR 10 HG23 -0.01 0.05 0.08 -0.04 1.22 1.30 1wpbB1 ASN 11 H -0.00 0.21 0.19 -0.55 8.53 8.38 1wpbB1 ASN 11 HA -0.00 0.17 0.46 -0.75 4.76 4.63 1wpbB1 ASN 11 HB2 -0.00 -0.03 0.16 -0.04 2.88 2.97 1wpbB1 ASN 11 HB3 -0.00 0.03 0.00 -0.04 2.79 2.78 1wpbB1 ASN 11 HD21 -0.00 0.05 0.03 -0.04 7.03 7.07 1wpbB1 ASN 11 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.71 1wpbB1 ALA 12 H -0.01 0.10 -0.13 -0.55 8.40 7.81 1wpbB1 ALA 12 HA -0.01 0.12 0.50 -0.75 4.34 4.20 1wpbB1 ALA 12 HB3 -0.01 0.02 0.05 -0.04 1.41 1.43 1wpbB1 GLN 13 H -0.01 0.09 -0.27 -0.55 8.47 7.73 1wpbB1 GLN 13 HA -0.02 0.06 0.47 -0.75 4.36 4.11 1wpbB1 GLN 13 HB2 -0.01 0.07 0.14 -0.04 2.15 2.30 1wpbB1 GLN 13 HB3 -0.02 0.05 0.04 -0.04 2.02 2.05 1wpbB1 GLN 13 HG2 -0.03 0.06 0.03 -0.04 2.40 2.41 1wpbB1 GLN 13 HG3 -0.02 -0.09 0.03 -0.04 2.39 2.27 1wpbB1 GLN 13 HE21 -0.03 0.05 0.01 -0.04 6.97 6.96 1wpbB1 GLN 13 HE22 -0.03 0.02 0.01 -0.04 7.69 7.64 1wpbB1 ARG 14 H -0.00 0.53 -0.13 -0.55 8.46 8.30 1wpbB1 ARG 14 HA 0.02 0.02 0.46 -0.75 4.34 4.09 1wpbB1 ARG 14 HB2 0.00 0.06 0.13 -0.04 1.90 2.04 1wpbB1 ARG 14 HB3 0.01 0.04 -0.06 -0.04 1.80 1.74 1wpbB1 ARG 14 HG2 0.02 -0.03 -0.01 -0.04 1.67 1.61 1wpbB1 ARG 14 HG3 0.01 -0.00 -0.10 -0.04 1.67 1.54 1wpbB1 ARG 14 HD2 0.01 0.06 -0.11 -0.04 3.22 3.14 1wpbB1 ARG 14 HD3 0.00 -0.09 -0.10 -0.04 3.22 2.98 1wpbB1 LEU 15 H -0.00 0.50 -0.22 -0.55 8.37 8.10 1wpbB1 LEU 15 HA 0.00 0.04 0.52 -0.75 4.35 4.15 1wpbB1 LEU 15 HB2 -0.00 0.07 0.14 -0.04 1.64 1.80 1wpbB1 LEU 15 HB3 -0.01 0.10 0.17 -0.04 1.64 1.85 1wpbB1 LEU 15 HG -0.01 -0.02 -0.09 -0.04 1.64 1.48 1wpbB1 LEU 15 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.92 1wpbB1 LEU 15 HD23 -0.01 -0.00 -0.00 -0.04 0.89 0.83 1wpbB1 ILE 16 H -0.02 0.55 -0.09 -0.55 8.25 8.15 1wpbB1 ILE 16 HA -0.04 0.01 0.42 -0.75 4.18 3.82 1wpbB1 ILE 16 HB -0.03 0.10 0.20 -0.04 1.89 2.12 1wpbB1 ILE 16 HG12 -0.03 -0.03 0.03 -0.04 1.49 1.42 1wpbB1 ILE 16 HG13 -0.02 0.10 0.08 -0.04 1.21 1.33 1wpbB1 ILE 16 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1wpbB1 ILE 16 HD13 -0.02 -0.03 -0.07 -0.04 0.88 0.71 1wpbB1 LEU 17 H -0.02 0.59 -0.17 -0.55 8.37 8.22 1wpbB1 LEU 17 HA -0.17 0.00 0.42 -0.75 4.35 3.85 1wpbB1 LEU 17 HB2 0.04 0.12 0.17 -0.04 1.64 1.92 1wpbB1 LEU 17 HB3 0.11 -0.04 -0.02 -0.04 1.64 1.65 1wpbB1 LEU 17 HG -0.03 0.03 0.05 -0.04 1.64 1.64 1wpbB1 LEU 17 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 1wpbB1 LEU 17 HD23 -0.05 -0.01 -0.00 -0.04 0.89 0.78 1wpbB1 SER 18 H 0.02 0.64 -0.12 -0.55 8.46 8.45 1wpbB1 SER 18 HA 0.17 -0.02 0.42 -0.75 4.49 4.30 1wpbB1 SER 18 HB2 0.05 0.06 0.13 -0.04 3.95 4.14 1wpbB1 SER 18 HB3 0.02 0.07 0.20 -0.04 3.93 4.18 1wpbB1 ASN 19 H -0.02 0.70 -0.15 -0.55 8.53 8.52 1wpbB1 ASN 19 HA -0.01 -0.01 0.46 -0.75 4.76 4.45 1wpbB1 ASN 19 HB2 -0.04 0.14 0.12 -0.04 2.88 3.05 1wpbB1 ASN 19 HB3 -0.03 -0.07 0.02 -0.04 2.79 2.67 1wpbB1 ASN 19 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.88 1wpbB1 ASN 19 HD22 -0.02 -0.02 -0.04 -0.04 7.74 7.62 1wpbB1 GLN 20 H -0.14 0.47 -0.23 -0.55 8.47 8.02 1wpbB1 GLN 20 HA -0.14 -0.00 0.45 -0.75 4.36 3.91 1wpbB1 GLN 20 HB2 -0.43 0.13 0.19 -0.04 2.15 2.00 1wpbB1 GLN 20 HB3 -0.32 -0.07 0.03 -0.04 2.02 1.62 1wpbB1 GLN 20 HG2 -0.13 -0.06 0.03 -0.04 2.40 2.20 1wpbB1 GLN 20 HG3 -0.14 0.28 0.07 -0.04 2.39 2.56 1wpbB1 GLN 20 HE21 -0.08 -0.01 -0.03 -0.04 6.97 6.81 1wpbB1 GLN 20 HE22 -0.09 -0.01 -0.02 -0.04 7.69 7.54 1wpbB1 TYR 21 H -0.23 0.65 -0.05 -0.55 8.29 8.11 1wpbB1 TYR 21 HA -0.10 -0.02 0.42 -0.75 4.56 4.10 1wpbB1 TYR 21 HB2 0.02 0.09 0.16 -0.04 3.06 3.29 1wpbB1 TYR 21 HB3 0.08 0.02 0.07 -0.04 2.98 3.12 1wpbB1 TYR 21 HD2 0.05 -0.03 -0.09 -0.04 7.15 7.04 1wpbB1 TYR 21 HE2 0.09 -0.01 -0.08 -0.04 6.85 6.80 1wpbB1 LYS 22 H 0.05 0.52 -0.20 -0.55 8.42 8.23 1wpbB1 LYS 22 HA 0.06 -0.01 0.42 -0.75 4.32 4.04 1wpbB1 LYS 22 HB2 0.01 0.16 0.18 -0.04 1.87 2.18 1wpbB1 LYS 22 HB3 0.02 -0.05 0.03 -0.04 1.79 1.74 1wpbB1 LYS 22 HG2 0.04 -0.06 0.02 -0.04 1.46 1.42 1wpbB1 LYS 22 HG3 0.06 0.18 0.07 -0.04 1.46 1.72 1wpbB1 LYS 22 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 1wpbB1 LYS 22 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.62 1wpbB1 LYS 22 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1wpbB1 LYS 22 HE3 0.03 0.01 -0.06 -0.04 2.99 2.92 1wpbB1 MET 23 H -0.05 0.60 -0.06 -0.55 8.47 8.41 1wpbB1 MET 23 HA -0.03 0.01 0.54 -0.75 4.52 4.29 1wpbB1 MET 23 HB2 -0.09 0.11 0.19 -0.04 2.15 2.32 1wpbB1 MET 23 HB3 -0.06 -0.05 -0.00 -0.04 2.03 1.87 1wpbB1 MET 23 HG2 -0.03 -0.05 0.04 -0.04 2.63 2.55 1wpbB1 MET 23 HG3 -0.04 0.15 0.07 -0.04 2.56 2.70 1wpbB1 MET 23 HE3 -0.06 0.02 -0.13 -0.04 2.10 1.88 1wpbB1 MET 24 H -0.16 0.69 -0.12 -0.55 8.47 8.34 1wpbB1 MET 24 HA -0.23 0.01 0.43 -0.75 4.52 3.97 1wpbB1 MET 24 HB2 -0.56 0.09 0.14 -0.04 2.15 1.78 1wpbB1 MET 24 HB3 -1.48 -0.06 0.00 -0.04 2.03 0.45 1wpbB1 MET 24 HG2 -0.30 -0.05 0.00 -0.04 2.63 2.25 1wpbB1 MET 24 HG3 -0.25 0.08 0.03 -0.04 2.56 2.38 1wpbB1 MET 24 HE3 -0.08 -0.01 -0.04 -0.04 2.10 1.93 1wpbB1 THR 25 H -0.02 0.49 -0.26 -0.55 8.28 7.95 1wpbB1 THR 25 HA 0.27 0.01 0.36 -0.75 4.39 4.27 1wpbB1 THR 25 HB 0.08 0.20 0.14 -0.04 4.32 4.70 1wpbB1 THR 25 HG23 0.08 -0.02 -0.07 -0.04 1.22 1.16 1wpbB1 MET 26 H 0.01 0.36 -0.25 -0.55 8.47 8.03 1wpbB1 MET 26 HA 0.03 0.03 0.53 -0.75 4.52 4.34 1wpbB1 MET 26 HB2 -0.01 0.19 0.20 -0.04 2.15 2.49 1wpbB1 MET 26 HB3 0.00 -0.06 0.05 -0.04 2.03 1.98 1wpbB1 MET 26 HG2 0.01 -0.06 0.03 -0.04 2.63 2.58 1wpbB1 MET 26 HG3 0.01 0.15 0.09 -0.04 2.56 2.77 1wpbB1 MET 26 HE3 0.00 -0.00 -0.09 -0.04 2.10 1.97 1wpbB1 LEU 27 H -0.02 0.37 -0.21 -0.55 8.37 7.97 1wpbB1 LEU 27 HA 0.01 0.05 0.39 -0.75 4.35 4.04 1wpbB1 LEU 27 HB2 -0.05 0.03 0.11 -0.04 1.64 1.68 1wpbB1 LEU 27 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.54 1wpbB1 LEU 27 HG -0.03 0.05 -0.01 -0.04 1.64 1.61 1wpbB1 LEU 27 HD13 -0.05 -0.03 -0.08 -0.04 0.93 0.73 1wpbB1 LEU 27 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1wpbB1 ASP 28 H 0.07 0.50 -0.34 -0.55 8.40 8.08 1wpbB1 ASP 28 HA 0.08 0.12 0.76 -0.75 4.63 4.84 1wpbB1 ASP 28 HB2 0.11 0.04 -0.13 -0.04 2.71 2.69 1wpbB1 ASP 28 HB3 0.31 0.09 0.12 -0.04 2.70 3.18 1wpbB1 PRO 29 HA 0.09 0.13 0.57 -0.51 4.44 4.73 1wpbB1 PRO 29 HB2 0.04 -0.04 0.06 -0.04 2.28 2.29 1wpbB1 PRO 29 HB3 0.04 0.01 0.13 -0.04 2.02 2.16 1wpbB1 PRO 29 HG2 0.03 0.00 0.05 -0.04 2.03 2.07 1wpbB1 PRO 29 HG3 0.04 0.24 0.07 -0.04 2.03 2.35 1wpbB1 PRO 29 HD2 0.05 0.04 0.05 -0.04 3.68 3.77 1wpbB1 PRO 29 HD3 0.05 0.21 -0.57 -0.04 3.65 3.31 1wpbB1 ALA 30 H 0.05 0.17 -0.22 -0.55 8.40 7.84 1wpbB1 ALA 30 HA 0.01 0.06 0.37 -0.75 4.34 4.03 1wpbB1 ALA 30 HB3 0.02 0.02 0.04 -0.04 1.41 1.44 1wpbB1 ASN 31 H 0.05 0.49 -0.47 -0.55 8.53 8.05 1wpbB1 ASN 31 HA -0.15 0.17 0.93 -0.75 4.76 4.96 1wpbB1 ASN 31 HB2 -0.08 0.13 0.06 -0.04 2.88 2.95 1wpbB1 ASN 31 HB3 -0.61 -0.10 0.18 -0.04 2.79 2.22 1wpbB1 ASN 31 HD21 0.01 0.02 -0.06 -0.04 7.03 6.95 1wpbB1 ASN 31 HD22 0.06 0.04 -0.04 -0.04 7.74 7.76 1wpbB1 ALA 32 H -0.01 0.63 -0.14 -0.55 8.40 8.34 1wpbB1 ALA 32 HA 0.16 0.02 0.37 -0.75 4.34 4.13 1wpbB1 ALA 32 HB3 0.05 0.04 0.16 -0.04 1.41 1.62 1wpbB1 GLU 33 H -0.07 0.19 -0.25 -0.55 8.60 7.93 1wpbB1 GLU 33 HA -0.04 0.06 0.41 -0.75 4.29 3.97 1wpbB1 GLU 33 HB2 -0.04 0.05 0.08 -0.04 2.09 2.14 1wpbB1 GLU 33 HB3 -0.08 0.00 0.05 -0.04 1.99 1.92 1wpbB1 GLU 33 HG2 -0.05 0.00 -0.12 -0.04 2.34 2.13 1wpbB1 GLU 33 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.29 1wpbB1 ARG 34 H -0.23 0.23 -0.18 -0.55 8.46 7.72 1wpbB1 ARG 34 HA -0.13 0.04 0.55 -0.75 4.34 4.05 1wpbB1 ARG 34 HB2 -0.49 0.19 0.16 -0.04 1.90 1.72 1wpbB1 ARG 34 HB3 -0.22 -0.01 -0.03 -0.04 1.80 1.50 1wpbB1 ARG 34 HG2 -0.11 -0.01 0.03 -0.04 1.67 1.54 1wpbB1 ARG 34 HG3 -0.14 -0.05 0.03 -0.04 1.67 1.47 1wpbB1 ARG 34 HD2 -0.14 0.01 0.04 -0.04 3.22 3.08 1wpbB1 ARG 34 HD3 -0.13 0.02 0.01 -0.04 3.22 3.08 1wpbB1 TYR 35 H -0.47 0.48 -0.04 -0.55 8.29 7.71 1wpbB1 TYR 35 HA -0.12 0.01 0.48 -0.75 4.56 4.18 1wpbB1 TYR 35 HB2 0.06 0.04 0.08 -0.04 3.06 3.20 1wpbB1 TYR 35 HB3 0.19 0.03 0.12 -0.04 2.98 3.29 1wpbB1 TYR 35 HD2 0.12 -0.03 -0.23 -0.04 7.15 6.97 1wpbB1 TYR 35 HE2 0.07 0.09 -0.08 -0.04 6.85 6.89 1wpbB1 ARG 36 H 0.03 0.78 -0.08 -0.55 8.46 8.64 1wpbB1 ARG 36 HA 0.04 0.02 0.34 -0.75 4.34 3.98 1wpbB1 ARG 36 HB2 0.00 0.09 0.13 -0.04 1.90 2.08 1wpbB1 ARG 36 HB3 0.01 -0.05 0.02 -0.04 1.80 1.73 1wpbB1 ARG 36 HG2 0.05 -0.04 0.01 -0.04 1.67 1.64 1wpbB1 ARG 36 HG3 0.07 0.07 0.07 -0.04 1.67 1.84 1wpbB1 ARG 36 HD2 0.02 -0.02 -0.13 -0.04 3.22 3.04 1wpbB1 ARG 36 HD3 0.02 -0.03 -0.03 -0.04 3.22 3.14 1wpbB1 ARG 37 H -0.05 0.50 -0.17 -0.55 8.46 8.18 1wpbB1 ARG 37 HA -0.03 0.00 0.54 -0.75 4.34 4.10 1wpbB1 ARG 37 HB2 -0.04 0.03 0.15 -0.04 1.90 2.00 1wpbB1 ARG 37 HB3 -0.07 0.18 0.23 -0.04 1.80 2.10 1wpbB1 ARG 37 HG2 -0.04 -0.02 -0.28 -0.04 1.67 1.29 1wpbB1 ARG 37 HG3 -0.01 -0.06 0.02 -0.04 1.67 1.57 1wpbB1 ARG 37 HD2 -0.03 -0.00 -0.00 -0.04 3.22 3.14 1wpbB1 ARG 37 HD3 -0.05 0.03 0.01 -0.04 3.22 3.17 1wpbB1 LEU 38 H -0.20 0.54 -0.12 -0.55 8.37 8.04 1wpbB1 LEU 38 HA -0.18 -0.02 0.47 -0.75 4.35 3.87 1wpbB1 LEU 38 HB2 -0.91 0.12 0.17 -0.04 1.64 0.98 1wpbB1 LEU 38 HB3 -1.03 -0.05 0.01 -0.04 1.64 0.53 1wpbB1 LEU 38 HG -0.18 0.06 0.06 -0.04 1.64 1.53 1wpbB1 LEU 38 HD13 -0.07 -0.01 -0.06 -0.04 0.93 0.75 1wpbB1 LEU 38 HD23 -0.07 -0.02 -0.01 -0.04 0.89 0.74 1wpbB1 GLN 39 H -0.20 0.68 -0.11 -0.55 8.47 8.29 1wpbB1 GLN 39 HA 0.08 -0.01 0.44 -0.75 4.36 4.11 1wpbB1 GLN 39 HB2 0.07 0.15 0.13 -0.04 2.15 2.47 1wpbB1 GLN 39 HB3 0.01 0.11 0.13 -0.04 2.02 2.24 1wpbB1 GLN 39 HG2 0.05 -0.06 -0.01 -0.04 2.40 2.34 1wpbB1 GLN 39 HG3 0.14 0.02 0.11 -0.04 2.39 2.61 1wpbB1 GLN 39 HE21 0.06 -0.02 -0.08 -0.04 6.97 6.89 1wpbB1 GLN 39 HE22 0.11 0.04 -0.19 -0.04 7.69 7.61 1wpbB1 THR 40 H -0.05 0.55 -0.20 -0.55 8.28 8.04 1wpbB1 THR 40 HA -0.09 -0.01 0.46 -0.75 4.39 3.99 1wpbB1 THR 40 HB -0.03 0.14 0.19 -0.04 4.32 4.58 1wpbB1 THR 40 HG23 -0.08 -0.03 -0.06 -0.04 1.22 1.01 1wpbB1 ILE 41 H -0.07 0.59 -0.05 -0.55 8.25 8.18 1wpbB1 ILE 41 HA -0.11 -0.08 0.44 -0.75 4.18 3.68 1wpbB1 ILE 41 HB -0.03 0.13 0.15 -0.04 1.89 2.10 1wpbB1 ILE 41 HG12 0.15 -0.13 0.03 -0.04 1.49 1.50 1wpbB1 ILE 41 HG13 0.05 0.12 0.09 -0.04 1.21 1.42 1wpbB1 ILE 41 HG23 0.05 -0.01 -0.21 -0.04 0.93 0.72 1wpbB1 ILE 41 HD13 0.00 -0.01 -0.10 -0.04 0.88 0.73 1wpbB1 ILE 42 H -0.03 0.63 -0.16 -0.55 8.25 8.13 1wpbB1 ILE 42 HA 0.01 0.00 0.41 -0.75 4.18 3.85 1wpbB1 ILE 42 HB 0.08 0.10 0.15 -0.04 1.89 2.17 1wpbB1 ILE 42 HG12 0.07 0.25 0.04 -0.04 1.49 1.81 1wpbB1 ILE 42 HG13 0.25 -0.07 -0.05 -0.04 1.21 1.30 1wpbB1 ILE 42 HG23 0.06 -0.02 -0.06 -0.04 0.93 0.87 1wpbB1 ILE 42 HD13 0.08 -0.03 -0.07 -0.04 0.88 0.82 1wpbB1 GLU 43 H -0.05 0.65 0.02 -0.55 8.60 8.67 1wpbB1 GLU 43 HA -0.03 0.01 0.38 -0.75 4.29 3.90 1wpbB1 GLU 43 HB2 -0.07 0.04 0.18 -0.04 2.09 2.20 1wpbB1 GLU 43 HB3 -0.05 -0.05 0.03 -0.04 1.99 1.88 1wpbB1 GLU 43 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.27 1wpbB1 GLU 43 HG3 0.01 0.09 0.12 -0.04 2.34 2.51 1wpbB1 ARG 44 H -0.24 0.65 -0.04 -0.55 8.46 8.28 1wpbB1 ARG 44 HA -0.14 0.08 0.46 -0.75 4.34 3.99 1wpbB1 ARG 44 HB2 -1.06 0.05 0.06 -0.04 1.90 0.91 1wpbB1 ARG 44 HB3 -0.49 -0.07 0.08 -0.04 1.80 1.27 1wpbB1 ARG 44 HG2 -0.16 -0.01 -0.02 -0.04 1.67 1.44 1wpbB1 ARG 44 HG3 -0.26 0.05 0.09 -0.04 1.67 1.51 1wpbB1 ARG 44 HD2 -0.52 -0.02 -0.02 -0.04 3.22 2.62 1wpbB1 ARG 44 HD3 -0.11 -0.03 0.00 -0.04 3.22 3.04 1wpbB1 GLY 45 H -0.11 0.28 -0.59 -0.55 8.43 7.47 1wpbB1 GLY 45 HA2 -0.00 0.05 0.28 -0.51 4.01 3.83 1wpbB1 GLY 45 HA3 0.00 0.02 0.36 -0.51 4.01 3.88 1wpbB1 TYR 46 H -0.01 0.40 -0.01 -0.55 8.29 8.12 1wpbB1 TYR 46 HA 0.00 0.08 0.44 -0.75 4.56 4.33 1wpbB1 TYR 46 HB2 -0.00 0.01 0.20 -0.04 3.06 3.23 1wpbB1 TYR 46 HB3 -0.00 -0.17 0.05 -0.04 2.98 2.82 1wpbB1 TYR 46 HD2 -0.00 0.02 -0.08 -0.04 7.15 7.04 1wpbB1 TYR 46 HE2 -0.00 0.02 -0.04 -0.04 6.85 6.79 1wpbB1 GLY 47 H 0.11 0.24 0.28 -0.55 8.43 8.51 1wpbB1 GLY 47 HA2 0.06 0.08 0.15 -0.51 4.01 3.79 1wpbB1 GLY 47 HA3 0.04 0.09 0.34 -0.51 4.01 3.98 1wpbB1 LEU 48 H 0.02 0.12 -0.06 -0.55 8.37 7.90 1wpbB1 LEU 48 HA 0.01 0.11 0.54 -0.75 4.35 4.25 1wpbB1 LEU 48 HB2 -0.01 0.04 0.11 -0.04 1.64 1.74 1wpbB1 LEU 48 HB3 -0.02 -0.04 0.12 -0.04 1.64 1.65 1wpbB1 LEU 48 HG -0.01 0.01 -0.19 -0.04 1.64 1.41 1wpbB1 LEU 48 HD13 -0.00 0.00 0.03 -0.04 0.93 0.92 1wpbB1 LEU 48 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.83 1wpbB1 GLN 49 H 0.05 0.11 -0.16 -0.55 8.47 7.92 1wpbB1 GLN 49 HA 0.03 0.06 0.31 -0.75 4.36 4.00 1wpbB1 GLN 49 HB2 0.12 0.07 0.10 -0.04 2.15 2.40 1wpbB1 GLN 49 HB3 0.06 0.03 0.00 -0.04 2.02 2.08 1wpbB1 GLN 49 HG2 0.06 0.05 0.01 -0.04 2.40 2.47 1wpbB1 GLN 49 HG3 0.02 0.02 -0.00 -0.04 2.39 2.39 1wpbB1 GLN 49 HE21 -0.06 0.01 -0.02 -0.04 6.97 6.86 1wpbB1 GLN 49 HE22 -0.02 0.04 -0.03 -0.04 7.69 7.65 1wpbB1 MET 50 H 0.07 0.51 -0.20 -0.55 8.47 8.30 1wpbB1 MET 50 HA 0.06 0.04 0.44 -0.75 4.52 4.30 1wpbB1 MET 50 HB2 0.05 0.08 -0.00 -0.04 2.15 2.24 1wpbB1 MET 50 HB3 0.05 -0.11 -0.15 -0.04 2.03 1.77 1wpbB1 MET 50 HG2 0.05 -0.05 -0.13 -0.04 2.63 2.46 1wpbB1 MET 50 HG3 0.07 0.18 -0.17 -0.04 2.56 2.59 1wpbB1 MET 50 HE3 0.03 0.02 -0.04 -0.04 2.10 2.07 1wpbB1 ARG 51 H 0.04 0.56 -0.16 -0.55 8.46 8.34 1wpbB1 ARG 51 HA 0.04 -0.04 0.50 -0.75 4.34 4.09 1wpbB1 ARG 51 HB2 0.02 -0.06 0.11 -0.04 1.90 1.94 1wpbB1 ARG 51 HB3 0.02 0.11 0.18 -0.04 1.80 2.08 1wpbB1 ARG 51 HG2 0.01 0.00 0.12 -0.04 1.67 1.77 1wpbB1 ARG 51 HG3 0.02 0.08 -0.31 -0.04 1.67 1.42 1wpbB1 ARG 51 HD2 0.01 -0.01 -0.04 -0.04 3.22 3.13 1wpbB1 ARG 51 HD3 0.01 -0.02 -0.10 -0.04 3.22 3.07 1wpbB1 GLU 52 H 0.03 0.43 -0.21 -0.55 8.60 8.31 1wpbB1 GLU 52 HA 0.01 0.02 0.44 -0.75 4.29 4.01 1wpbB1 GLU 52 HB2 0.02 0.12 0.15 -0.04 2.09 2.34 1wpbB1 GLU 52 HB3 0.01 -0.03 0.06 -0.04 1.99 1.99 1wpbB1 GLU 52 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 1wpbB1 GLU 52 HG3 0.01 0.25 0.04 -0.04 2.34 2.60 1wpbB1 LEU 53 H 0.06 0.35 -0.33 -0.55 8.37 7.90 1wpbB1 LEU 53 HA 0.06 0.03 0.41 -0.75 4.35 4.10 1wpbB1 LEU 53 HB2 0.11 0.24 0.17 -0.04 1.64 2.11 1wpbB1 LEU 53 HB3 0.20 -0.05 0.01 -0.04 1.64 1.76 1wpbB1 LEU 53 HG 0.06 0.17 0.03 -0.04 1.64 1.86 1wpbB1 LEU 53 HD13 0.10 -0.02 -0.03 -0.04 0.93 0.94 1wpbB1 LEU 53 HD23 0.09 -0.01 -0.02 -0.04 0.89 0.90 1wpbB1 ASP 54 H 0.09 0.33 -0.19 -0.55 8.40 8.08 1wpbB1 ASP 54 HA 0.25 -0.01 0.43 -0.75 4.63 4.55 1wpbB1 ASP 54 HB2 0.06 0.25 0.17 -0.04 2.71 3.14 1wpbB1 ASP 54 HB3 0.08 0.01 0.02 -0.04 2.70 2.77 1wpbB1 ARG 55 H 0.04 0.30 -0.43 -0.55 8.46 7.82 1wpbB1 ARG 55 HA 0.02 0.10 0.38 -0.75 4.34 4.08 1wpbB1 ARG 55 HB2 -0.00 0.15 0.15 -0.04 1.90 2.15 1wpbB1 ARG 55 HB3 -0.02 -0.05 0.12 -0.04 1.80 1.81 1wpbB1 ARG 55 HG2 0.01 0.07 0.02 -0.04 1.67 1.73 1wpbB1 ARG 55 HG3 -0.00 -0.05 0.02 -0.04 1.67 1.60 1wpbB1 ARG 55 HD2 0.02 0.08 -0.16 -0.04 3.22 3.12 1wpbB1 ARG 55 HD3 0.01 -0.04 -0.04 -0.04 3.22 3.10 1wpbB1 GLU 56 H -0.06 0.42 -0.44 -0.55 8.60 7.96 1wpbB1 GLU 56 HA -0.19 0.05 0.58 -0.75 4.29 3.97 1wpbB1 GLU 56 HB2 -0.73 0.06 0.02 -0.04 2.09 1.39 1wpbB1 GLU 56 HB3 -0.37 -0.09 0.10 -0.04 1.99 1.59 1wpbB1 GLU 56 HG2 -0.10 -0.05 -0.05 -0.04 2.34 2.10 1wpbB1 GLU 56 HG3 -0.06 0.18 0.17 -0.04 2.34 2.59 1wpbB1 PHE 57 H 0.00 0.49 -0.22 -0.55 8.34 8.06 1wpbB1 PHE 57 HA -0.01 0.04 0.89 -0.75 4.62 4.79 1wpbB1 PHE 57 HB2 -0.00 0.06 0.16 -0.04 3.15 3.32 1wpbB1 PHE 57 HB3 -0.01 0.01 0.04 -0.04 3.06 3.05 1wpbB1 PHE 57 HD2 0.00 0.03 0.03 -0.04 7.28 7.31 1wpbB1 PHE 57 HE2 0.02 -0.02 -0.05 -0.04 7.38 7.29 1wpbB1 PHE 57 HZ 0.03 -0.04 -0.05 -0.04 7.32 7.23 1wpbB1 GLY 58 H 0.06 0.08 0.11 -0.55 8.43 8.14 1wpbB1 GLY 58 HA2 0.01 0.22 0.74 -0.51 4.01 4.47 1wpbB1 GLY 58 HA3 -0.01 -0.03 0.26 -0.51 4.01 3.72 1wpbB1 GLU 59 H -0.03 0.27 0.15 -0.55 8.60 8.45 1wpbB1 GLU 59 HA -0.02 0.12 0.58 -0.75 4.29 4.23 1wpbB1 GLU 59 HB2 -0.00 0.16 -0.17 -0.04 2.09 2.04 1wpbB1 GLU 59 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 1wpbB1 GLU 59 HG2 -0.03 -0.09 -0.11 -0.04 2.34 2.07 1wpbB1 GLU 59 HG3 -0.01 0.09 -0.01 -0.04 2.34 2.36 1wpbB1 LEU 60 H -0.06 0.29 0.00 -0.55 8.37 8.05 1wpbB1 LEU 60 HA -0.08 0.09 0.58 -0.75 4.35 4.19 1wpbB1 LEU 60 HB2 -0.11 0.04 -0.04 -0.04 1.64 1.49 1wpbB1 LEU 60 HB3 -0.18 0.03 0.14 -0.04 1.64 1.58 1wpbB1 LEU 60 HG -0.24 -0.01 -0.16 -0.04 1.64 1.19 1wpbB1 LEU 60 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.83 1wpbB1 LEU 60 HD23 -0.43 0.02 -0.07 -0.04 0.89 0.37 1wpbB1 LYS 61 H -0.06 0.14 0.03 -0.55 8.42 7.98 1wpbB1 LYS 61 HA -0.04 0.13 0.30 -0.75 4.32 3.96 1wpbB1 LYS 61 HB2 -0.03 -0.05 0.11 -0.04 1.87 1.87 1wpbB1 LYS 61 HB3 -0.01 -0.09 0.05 -0.04 1.79 1.70 1wpbB1 LYS 61 HG2 -0.02 0.07 0.06 -0.04 1.46 1.54 1wpbB1 LYS 61 HG3 -0.03 0.03 0.04 -0.04 1.46 1.47 1wpbB1 LYS 61 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.63 1wpbB1 LYS 61 HD3 -0.00 0.02 0.03 -0.04 1.68 1.69 1wpbB1 LYS 61 HE2 -0.01 0.05 0.01 -0.04 2.99 2.99 1wpbB1 LYS 61 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1wpbB1 GLU 62 H -0.02 0.20 0.20 -0.55 8.60 8.44 1wpbB1 GLU 62 HA -0.03 0.15 0.44 -0.75 4.29 4.09 1wpbB1 GLU 62 HB2 -0.00 0.08 0.16 -0.04 2.09 2.30 1wpbB1 GLU 62 HB3 0.00 -0.02 0.16 -0.04 1.99 2.09 1wpbB1 GLU 62 HG2 0.02 -0.03 -0.25 -0.04 2.34 2.05 1wpbB1 GLU 62 HG3 0.02 0.03 0.06 -0.04 2.34 2.41 1wpbB1 GLU 63 H 0.01 0.10 -0.14 -0.55 8.60 8.02 1wpbB1 GLU 63 HA 0.04 0.12 0.42 -0.75 4.29 4.12 1wpbB1 GLU 63 HB2 0.04 -0.03 0.05 -0.04 2.09 2.10 1wpbB1 GLU 63 HB3 0.06 0.06 -0.00 -0.04 1.99 2.07 1wpbB1 GLU 63 HG2 0.02 -0.06 0.03 -0.04 2.34 2.29 1wpbB1 GLU 63 HG3 0.03 0.06 0.01 -0.04 2.34 2.41 1wpbB1 THR 64 H -0.00 0.11 -0.33 -0.55 8.28 7.50 1wpbB1 THR 64 HA 0.15 0.08 0.47 -0.75 4.39 4.33 1wpbB1 THR 64 HB -0.09 0.11 -0.01 -0.04 4.32 4.29 1wpbB1 THR 64 HG23 -0.25 0.00 -0.06 -0.04 1.22 0.88 1wpbB1 CYS 65 H -0.12 0.52 -0.14 -0.55 8.50 8.21 1wpbB1 CYS 65 HA -0.42 0.01 0.44 -0.75 4.58 3.86 1wpbB1 CYS 65 HB2 -0.05 0.16 0.16 -0.04 2.97 3.20 1wpbB1 CYS 65 HB3 0.00 -0.01 -0.02 -0.04 2.97 2.91 1wpbB1 ARG 66 H 0.04 0.50 -0.18 -0.55 8.46 8.27 1wpbB1 ARG 66 HA 0.13 0.03 0.38 -0.75 4.34 4.12 1wpbB1 ARG 66 HB2 0.07 0.04 0.16 -0.04 1.90 2.12 1wpbB1 ARG 66 HB3 0.08 -0.01 0.02 -0.04 1.80 1.84 1wpbB1 ARG 66 HG2 0.08 -0.02 0.02 -0.04 1.67 1.71 1wpbB1 ARG 66 HG3 0.05 0.21 0.08 -0.04 1.67 1.97 1wpbB1 ARG 66 HD2 0.04 -0.04 -0.05 -0.04 3.22 3.13 1wpbB1 ARG 66 HD3 0.05 0.01 -0.01 -0.04 3.22 3.23 1wpbB1 THR 67 H 0.12 0.53 -0.20 -0.55 8.28 8.18 1wpbB1 THR 67 HA 0.10 0.04 0.45 -0.75 4.39 4.23 1wpbB1 THR 67 HB 0.30 0.06 0.19 -0.04 4.32 4.83 1wpbB1 THR 67 HG23 -0.13 -0.02 -0.10 -0.04 1.22 0.93 1wpbB1 ILE 68 H 0.18 0.58 -0.13 -0.55 8.25 8.34 1wpbB1 ILE 68 HA 0.25 -0.02 0.39 -0.75 4.18 4.05 1wpbB1 ILE 68 HB 0.32 0.17 0.15 -0.04 1.89 2.48 1wpbB1 ILE 68 HG12 0.19 -0.09 0.03 -0.04 1.49 1.58 1wpbB1 ILE 68 HG13 0.26 0.05 0.07 -0.04 1.21 1.56 1wpbB1 ILE 68 HG23 0.38 -0.01 -0.14 -0.04 0.93 1.12 1wpbB1 ILE 68 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.75 1wpbB1 ILE 69 H 0.19 0.53 -0.16 -0.55 8.25 8.26 1wpbB1 ILE 69 HA 0.06 0.01 0.53 -0.75 4.18 4.03 1wpbB1 ILE 69 HB 0.16 0.11 0.15 -0.04 1.89 2.27 1wpbB1 ILE 69 HG12 0.14 -0.03 0.01 -0.04 1.49 1.56 1wpbB1 ILE 69 HG13 0.27 0.02 0.02 -0.04 1.21 1.48 1wpbB1 ILE 69 HG23 0.19 -0.01 -0.09 -0.04 0.93 0.97 1wpbB1 ILE 69 HD13 0.19 -0.01 -0.07 -0.04 0.88 0.96 1wpbB1 ASP 70 H 0.12 0.56 -0.15 -0.55 8.40 8.38 1wpbB1 ASP 70 HA 0.21 -0.01 0.41 -0.75 4.63 4.49 1wpbB1 ASP 70 HB2 0.17 0.13 0.15 -0.04 2.71 3.12 1wpbB1 ASP 70 HB3 0.17 0.09 0.11 -0.04 2.70 3.02 1wpbB1 ILE 71 H -0.03 0.54 -0.19 -0.55 8.25 8.02 1wpbB1 ILE 71 HA -0.20 0.04 0.53 -0.75 4.18 3.80 1wpbB1 ILE 71 HB -0.21 0.15 0.16 -0.04 1.89 1.96 1wpbB1 ILE 71 HG12 -0.18 -0.02 0.02 -0.04 1.49 1.27 1wpbB1 ILE 71 HG13 -0.09 0.16 0.06 -0.04 1.21 1.30 1wpbB1 ILE 71 HG23 -0.71 -0.02 -0.11 -0.04 0.93 0.05 1wpbB1 ILE 71 HD13 -0.06 -0.04 -0.07 -0.04 0.88 0.67 1wpbB1 MET 72 H -0.35 0.45 -0.13 -0.55 8.47 7.89 1wpbB1 MET 72 HA -0.62 -0.01 0.53 -0.75 4.52 3.67 1wpbB1 MET 72 HB2 -0.60 0.15 0.19 -0.04 2.15 1.85 1wpbB1 MET 72 HB3 -1.41 -0.04 0.04 -0.04 2.03 0.58 1wpbB1 MET 72 HG2 -1.48 -0.06 0.02 -0.04 2.63 1.07 1wpbB1 MET 72 HG3 -0.64 0.16 0.10 -0.04 2.56 2.14 1wpbB1 MET 72 HE3 -0.57 0.01 -0.06 -0.04 2.10 1.44 1wpbB1 GLU 73 H -0.12 0.65 -0.06 -0.55 8.60 8.52 1wpbB1 GLU 73 HA 0.19 -0.02 0.40 -0.75 4.29 4.11 1wpbB1 GLU 73 HB2 0.29 0.01 0.09 -0.04 2.09 2.44 1wpbB1 GLU 73 HB3 0.25 0.11 0.15 -0.04 1.99 2.46 1wpbB1 GLU 73 HG2 0.47 0.00 -0.02 -0.04 2.34 2.75 1wpbB1 GLU 73 HG3 0.56 0.01 -0.12 -0.04 2.34 2.75 1wpbB1 MET 74 H -0.40 0.54 -0.24 -0.55 8.47 7.82 1wpbB1 MET 74 HA -2.19 0.03 0.43 -0.75 4.52 2.04 1wpbB1 MET 74 HB2 -1.30 0.03 0.13 -0.04 2.15 0.97 1wpbB1 MET 74 HB3 -0.65 0.18 0.22 -0.04 2.03 1.74 1wpbB1 MET 74 HG2 -1.03 -0.02 -0.29 -0.04 2.63 1.26 1wpbB1 MET 74 HG3 -1.96 -0.02 0.01 -0.04 2.56 0.55 1wpbB1 MET 74 HE3 -0.32 0.00 0.02 -0.04 2.10 1.76 1wpbB1 TYR 75 H -0.22 0.49 -0.14 -0.55 8.29 7.87 1wpbB1 TYR 75 HA -0.31 0.04 0.54 -0.75 4.56 4.09 1wpbB1 TYR 75 HB2 -0.30 0.12 0.16 -0.04 3.06 3.01 1wpbB1 TYR 75 HB3 -0.32 -0.06 -0.05 -0.04 2.98 2.50 1wpbB1 TYR 75 HD2 -0.25 0.16 -0.27 -0.04 7.15 6.75 1wpbB1 TYR 75 HE2 -0.13 0.06 -0.16 -0.04 6.85 6.57 1wpbB1 HIS 76 H 0.11 0.56 -0.11 -0.55 8.41 8.42 1wpbB1 HIS 76 HA 0.07 0.02 0.66 -0.75 4.63 4.62 1wpbB1 HIS 76 HB2 0.44 -0.04 0.12 -0.04 3.26 3.74 1wpbB1 HIS 76 HB3 0.21 0.17 0.22 -0.04 3.20 3.75 1wpbB1 HIS 76 HD2 0.35 0.03 -0.03 -0.04 6.97 7.28 1wpbB1 HIS 76 HE1 0.15 0.00 -0.00 -0.04 7.75 7.85 1wpbB1 ALA 77 H -0.15 0.63 -0.06 -0.55 8.40 8.27 1wpbB1 ALA 77 HA -0.15 -0.07 0.47 -0.75 4.34 3.84 1wpbB1 ALA 77 HB3 -0.42 0.09 0.21 -0.04 1.41 1.24 1wpbB1 LEU 78 H -0.36 0.73 0.05 -0.55 8.37 8.24 1wpbB1 LEU 78 HA -0.15 -0.01 0.44 -0.75 4.35 3.88 1wpbB1 LEU 78 HB2 -0.29 0.05 0.19 -0.04 1.64 1.55 1wpbB1 LEU 78 HB3 -0.19 -0.05 0.01 -0.04 1.64 1.37 1wpbB1 LEU 78 HG -0.60 0.14 0.06 -0.04 1.64 1.20 1wpbB1 LEU 78 HD13 -0.68 -0.01 -0.06 -0.04 0.93 0.14 1wpbB1 LEU 78 HD23 -0.21 -0.02 0.02 -0.04 0.89 0.64 1wpbB1 HIS 79 H -0.00 0.61 -0.13 -0.55 8.41 8.34 1wpbB1 HIS 79 HA 0.01 0.01 0.49 -0.75 4.63 4.39 1wpbB1 HIS 79 HB2 -0.13 0.27 0.27 -0.04 3.26 3.64 1wpbB1 HIS 79 HB3 -0.02 -0.01 0.20 -0.04 3.20 3.32 1wpbB1 HIS 79 HD2 -0.32 0.12 0.02 -0.04 6.97 6.74 1wpbB1 HIS 79 HE1 0.20 -0.01 -0.00 -0.04 7.75 7.89 1wpbB1 VAL 80 H 0.03 0.66 -0.06 -0.55 8.24 8.32 1wpbB1 VAL 80 HA 0.16 0.02 0.48 -0.75 4.13 4.04 1wpbB1 VAL 80 HB -0.12 0.13 0.21 -0.04 2.12 2.30 1wpbB1 VAL 80 HG13 0.08 -0.02 -0.09 -0.04 0.97 0.90 1wpbB1 VAL 80 HG23 0.05 -0.01 0.06 -0.04 0.95 1.01 1wpbB1 SER 81 H 0.02 0.54 -0.05 -0.55 8.46 8.43 1wpbB1 SER 81 HA 0.09 -0.04 0.40 -0.75 4.49 4.19 1wpbB1 SER 81 HB2 0.03 0.18 0.20 -0.04 3.95 4.31 1wpbB1 SER 81 HB3 0.05 0.18 0.06 -0.04 3.93 4.19 1wpbB1 TRP 82 H 0.18 0.53 -0.27 -0.55 7.97 7.86 1wpbB1 TRP 82 HA -0.07 -0.05 0.38 -0.75 4.62 4.12 1wpbB1 TRP 82 HB2 -0.12 0.01 0.10 -0.04 3.23 3.17 1wpbB1 TRP 82 HB3 -0.25 0.10 0.25 -0.04 3.23 3.29 1wpbB1 TRP 82 HD1 -0.06 -0.07 -0.08 -0.04 7.22 6.96 1wpbB1 TRP 82 HE1 -0.04 0.36 -0.09 -0.04 10.20 10.38 1wpbB1 TRP 82 HE3 -0.56 0.11 0.03 -0.04 7.59 7.13 1wpbB1 TRP 82 HZ2 -0.03 -0.06 0.00 -0.04 7.44 7.31 1wpbB1 TRP 82 HZ3 -0.11 -0.00 0.01 -0.04 7.13 6.99 1wpbB1 TRP 82 HH2 -0.01 -0.04 0.00 -0.04 7.19 7.10 1wpbB1 SER 83 H 0.20 0.80 0.10 -0.55 8.46 9.01 1wpbB1 SER 83 HA -0.41 -0.05 0.38 -0.75 4.49 3.66 1wpbB1 SER 83 HB2 0.11 -0.10 0.13 -0.04 3.95 4.04 1wpbB1 SER 83 HB3 0.11 0.11 0.19 -0.04 3.93 4.30 1wpbB1 ASN 84 H -0.02 0.41 -0.52 -0.55 8.53 7.85 1wpbB1 ASN 84 HA -0.07 0.11 0.71 -0.75 4.76 4.76 1wpbB1 ASN 84 HB2 0.04 0.07 0.07 -0.04 2.88 3.02 1wpbB1 ASN 84 HB3 -0.00 -0.11 0.16 -0.04 2.79 2.80 1wpbB1 ASN 84 HD21 0.09 -0.09 -0.03 -0.04 7.03 6.96 1wpbB1 ASN 84 HD22 0.12 0.01 -0.10 -0.04 7.74 7.72 1wpbB1 LEU 85 H -0.24 0.66 -0.26 -0.55 8.37 7.98 1wpbB1 LEU 85 HA -0.10 0.03 0.76 -0.75 4.35 4.29 1wpbB1 LEU 85 HB2 -0.34 0.13 0.04 -0.04 1.64 1.44 1wpbB1 LEU 85 HB3 -0.15 -0.07 -0.09 -0.04 1.64 1.28 1wpbB1 LEU 85 HG -0.07 0.31 0.05 -0.04 1.64 1.89 1wpbB1 LEU 85 HD13 -0.04 -0.04 0.06 -0.04 0.93 0.86 1wpbB1 LEU 85 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.80 1wpbB1 GLN 86 H -0.10 0.05 0.04 -0.55 8.47 7.91 1wpbB1 GLN 86 HA -0.10 0.20 0.51 -0.75 4.36 4.21 1wpbB1 GLN 86 HB2 -0.06 -0.19 0.16 -0.04 2.15 2.02 1wpbB1 GLN 86 HB3 -0.06 0.02 0.03 -0.04 2.02 1.97 1wpbB1 GLN 86 HG2 -0.04 -0.01 0.02 -0.04 2.40 2.32 1wpbB1 GLN 86 HG3 -0.06 0.13 -0.13 -0.04 2.39 2.29 1wpbB1 GLN 86 HE21 -0.03 -0.03 0.08 -0.04 6.97 6.94 1wpbB1 GLN 86 HE22 -0.04 0.11 0.05 -0.04 7.69 7.77 1wpbB1 ASP 87 H -0.06 0.09 0.12 -0.55 8.40 8.00 1wpbB1 ASP 87 HA -0.07 0.19 0.72 -0.75 4.63 4.71 1wpbB1 ASP 87 HB2 -0.04 0.01 -0.07 -0.04 2.71 2.57 1wpbB1 ASP 87 HB3 -0.04 0.05 0.10 -0.04 2.70 2.76 1wpbB1 GLN 88 H -0.15 0.32 -0.15 -0.55 8.47 7.95 1wpbB1 GLN 88 HA -0.12 0.11 0.68 -0.75 4.36 4.27 1wpbB1 GLN 88 HB2 -0.12 -0.04 0.12 -0.04 2.15 2.06 1wpbB1 GLN 88 HB3 -0.23 0.05 0.04 -0.04 2.02 1.84 1wpbB1 GLN 88 HG2 -0.66 0.13 -0.12 -0.04 2.40 1.71 1wpbB1 GLN 88 HG3 -0.37 0.02 -0.18 -0.04 2.39 1.82 1wpbB1 GLN 88 HE21 -2.18 -0.09 -0.05 -0.04 6.97 4.61 1wpbB1 GLN 88 HE22 -1.41 0.31 -0.08 -0.04 7.69 6.46 1wpbB1 GLN 89 H -0.01 0.23 -0.09 -0.55 8.47 8.06 1wpbB1 GLN 89 HA 0.00 0.07 0.22 -0.75 4.36 3.89 1wpbB1 GLN 89 HB2 0.02 -0.01 0.12 -0.04 2.15 2.23 1wpbB1 GLN 89 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1wpbB1 GLN 89 HG2 0.00 0.02 0.01 -0.04 2.40 2.38 1wpbB1 GLN 89 HG3 -0.01 0.01 -0.02 -0.04 2.39 2.33 1wpbB1 GLN 89 HE21 -0.01 -0.05 0.05 -0.04 6.97 6.92 1wpbB1 GLN 89 HE22 -0.00 0.02 0.01 -0.04 7.69 7.67 1wpbB1 SER 90 H 0.02 0.56 0.39 -0.55 8.46 8.89 1wpbB1 SER 90 HA 0.05 0.04 0.23 -0.75 4.49 4.06 1wpbB1 SER 90 HB2 0.03 0.16 0.08 -0.04 3.95 4.17 1wpbB1 SER 90 HB3 0.03 -0.04 0.16 -0.04 3.93 4.05 1wpbB1 ILE 91 H 0.11 -0.04 -0.94 -0.55 8.25 6.84 1wpbB1 ILE 91 HA 0.09 0.10 0.44 -0.75 4.18 4.06 1wpbB1 ILE 91 HB 0.35 -0.07 -0.04 -0.04 1.89 2.09 1wpbB1 ILE 91 HG12 0.08 0.07 -0.10 -0.04 1.49 1.50 1wpbB1 ILE 91 HG13 0.08 -0.02 -0.21 -0.04 1.21 1.03 1wpbB1 ILE 91 HG23 0.14 0.02 -0.25 -0.04 0.93 0.79 1wpbB1 ILE 91 HD13 0.10 0.00 -0.02 -0.04 0.88 0.93 1wpbB1 ASP 92 H 0.05 0.22 0.14 -0.55 8.40 8.27 1wpbB1 ASP 92 HA 0.09 0.04 0.41 -0.75 4.63 4.42 1wpbB1 ASP 92 HB2 0.02 0.13 0.10 -0.04 2.71 2.91 1wpbB1 ASP 92 HB3 -0.01 0.02 0.12 -0.04 2.70 2.79 1wpbB1 GLU 93 H -0.01 0.18 0.15 -0.55 8.60 8.37 1wpbB1 GLU 93 HA -1.10 0.12 0.29 -0.75 4.29 2.85 1wpbB1 GLU 93 HB2 -0.29 0.06 0.11 -0.04 2.09 1.93 1wpbB1 GLU 93 HB3 -0.19 -0.03 0.04 -0.04 1.99 1.76 1wpbB1 GLU 93 HG2 -0.49 -0.01 -0.11 -0.04 2.34 1.69 1wpbB1 GLU 93 HG3 -1.78 0.05 0.02 -0.04 2.34 0.59 1wpbB1 ARG 94 H -0.12 0.06 -0.21 -0.55 8.46 7.63 1wpbB1 ARG 94 HA -0.12 0.09 0.43 -0.75 4.34 3.98 1wpbB1 ARG 94 HB2 -0.06 -0.01 0.06 -0.04 1.90 1.85 1wpbB1 ARG 94 HB3 -0.06 -0.05 -0.00 -0.04 1.80 1.65 1wpbB1 ARG 94 HG2 -0.05 0.03 -0.20 -0.04 1.67 1.42 1wpbB1 ARG 94 HG3 -0.06 0.04 0.03 -0.04 1.67 1.64 1wpbB1 ARG 94 HD2 -0.04 -0.03 -0.01 -0.04 3.22 3.10 1wpbB1 ARG 94 HD3 -0.03 0.01 -0.04 -0.04 3.22 3.12 1wpbB1 ARG 95 H -0.15 0.45 -0.59 -0.55 8.46 7.61 1wpbB1 ARG 95 HA -0.03 0.12 0.48 -0.75 4.34 4.16 1wpbB1 ARG 95 HB2 -0.09 0.17 -0.01 -0.04 1.90 1.93 1wpbB1 ARG 95 HB3 -0.04 0.00 -0.00 -0.04 1.80 1.72 1wpbB1 ARG 95 HG2 -0.04 -0.13 -0.12 -0.04 1.67 1.34 1wpbB1 ARG 95 HG3 -0.03 -0.09 0.03 -0.04 1.67 1.54 1wpbB1 ARG 95 HD2 -0.02 0.06 -0.01 -0.04 3.22 3.22 1wpbB1 ARG 95 HD3 -0.02 -0.04 -0.04 -0.04 3.22 3.09 1wpbB1 VAL 96 H -0.28 0.24 -0.17 -0.55 8.24 7.48 1wpbB1 VAL 96 HA -0.06 0.15 0.68 -0.75 4.13 4.14 1wpbB1 VAL 96 HB -0.17 -0.06 -0.01 -0.04 2.12 1.83 1wpbB1 VAL 96 HG13 -0.15 -0.00 -0.13 -0.04 0.97 0.66 1wpbB1 VAL 96 HG23 -0.92 0.00 -0.02 -0.04 0.95 -0.04 1wpbB1 THR 97 H -0.01 0.31 -0.47 -0.55 8.28 7.56 1wpbB1 THR 97 HA -0.13 0.10 0.86 -0.75 4.39 4.46 1wpbB1 THR 97 HB -0.12 0.08 0.06 -0.04 4.32 4.31 1wpbB1 THR 97 HG23 -0.14 -0.02 -0.13 -0.04 1.22 0.89 1wpbB1 PHE 98 H -0.31 0.13 0.06 -0.55 8.34 7.66 1wpbB1 PHE 98 HA -1.37 0.05 0.53 -0.75 4.62 3.07 1wpbB1 PHE 98 HB2 -0.68 0.02 0.08 -0.04 3.15 2.54 1wpbB1 PHE 98 HB3 -0.22 0.03 0.12 -0.04 3.06 2.94 1wpbB1 PHE 98 HD2 -0.46 0.07 -0.06 -0.04 7.28 6.79 1wpbB1 PHE 98 HE2 -0.68 0.03 -0.05 -0.04 7.38 6.64 1wpbB1 PHE 98 HZ -0.18 -0.03 -0.05 -0.04 7.32 7.02 1wpbB1 LEU 99 H -0.54 0.13 0.21 -0.55 8.37 7.62 1wpbB1 LEU 99 HA -0.24 0.20 0.46 -0.75 4.35 4.02 1wpbB1 LEU 99 HB2 -0.19 0.00 0.05 -0.04 1.64 1.46 1wpbB1 LEU 99 HB3 -0.15 -0.04 0.01 -0.04 1.64 1.41 1wpbB1 LEU 99 HG -0.17 0.23 -0.11 -0.04 1.64 1.54 1wpbB1 LEU 99 HD13 -0.08 0.00 0.01 -0.04 0.93 0.82 1wpbB1 LEU 99 HD23 -0.11 -0.01 -0.10 -0.04 0.89 0.63 1wpbB1 GLY 100 H -1.59 -0.01 -0.04 -0.55 8.43 6.24 1wpbB1 GLY 100 HA2 -1.13 -0.03 0.26 -0.51 4.01 2.61 1wpbB1 GLY 100 HA3 -0.23 0.37 0.71 -0.51 4.01 4.34 1wpbB1 PHE 101 H 0.16 0.73 0.43 -0.55 8.34 9.11 1wpbB1 PHE 101 HA 0.17 0.16 0.92 -0.75 4.62 5.12 1wpbB1 PHE 101 HB2 0.22 0.08 -0.00 -0.04 3.15 3.40 1wpbB1 PHE 101 HB3 0.24 -0.07 0.11 -0.04 3.06 3.30 1wpbB1 PHE 101 HD2 0.40 -0.07 -0.07 -0.04 7.28 7.50 1wpbB1 PHE 101 HE2 0.59 0.01 -0.06 -0.04 7.38 7.87 1wpbB1 PHE 101 HZ 0.38 0.04 -0.04 -0.04 7.32 7.67 1wpbB1 ASP 102 H 0.34 0.07 0.17 -0.55 8.40 8.43 1wpbB1 ASP 102 HA 0.09 0.01 0.69 -0.75 4.63 4.66 1wpbB1 ASP 102 HB2 0.10 0.22 -0.49 -0.04 2.71 2.50 1wpbB1 ASP 102 HB3 0.10 -0.13 0.06 -0.04 2.70 2.69 1wpbB1 ALA 103 H 0.05 0.18 0.18 -0.55 8.40 8.27 1wpbB1 ALA 103 HA 0.05 0.09 0.23 -0.75 4.34 3.95 1wpbB1 ALA 103 HB3 0.03 0.05 0.11 -0.04 1.41 1.56 1wpbB1 ALA 104 H 0.01 0.03 -0.19 -0.55 8.40 7.71 1wpbB1 ALA 104 HA -0.01 0.17 0.37 -0.75 4.34 4.12 1wpbB1 ALA 104 HB3 -0.00 0.01 0.03 -0.04 1.41 1.41 1wpbB1 THR 105 H 0.01 -0.05 -0.15 -0.55 8.28 7.53 1wpbB1 THR 105 HA -0.05 0.26 0.69 -0.75 4.39 4.55 1wpbB1 THR 105 HB 0.01 -0.03 -0.03 -0.04 4.32 4.23 1wpbB1 THR 105 HG23 -0.01 0.03 -0.00 -0.04 1.22 1.20 1wpbB1 GLU 106 H -0.00 0.51 -0.06 -0.55 8.60 8.50 1wpbB1 GLU 106 HA -0.38 0.19 0.86 -0.75 4.29 4.21 1wpbB1 GLU 106 HB2 0.21 -0.08 0.26 -0.04 2.09 2.44 1wpbB1 GLU 106 HB3 0.11 -0.01 0.23 -0.04 1.99 2.28 1wpbB1 GLU 106 HG2 0.09 0.20 -0.14 -0.04 2.34 2.45 1wpbB1 GLU 106 HG3 0.11 -0.04 -0.09 -0.04 2.34 2.27 1wpbB1 ALA 107 H -0.13 0.29 -0.19 -0.55 8.40 7.82 1wpbB1 ALA 107 HA 0.00 0.05 0.35 -0.75 4.34 4.00 1wpbB1 ALA 107 HB3 -0.04 0.15 0.09 -0.04 1.41 1.57 1wpbB1 ARG 108 H -0.24 0.14 -0.09 -0.55 8.46 7.72 1wpbB1 ARG 108 HA -0.06 0.15 0.48 -0.75 4.34 4.15 1wpbB1 ARG 108 HB2 -0.41 -0.05 0.08 -0.04 1.90 1.48 1wpbB1 ARG 108 HB3 -0.14 0.03 -0.06 -0.04 1.80 1.59 1wpbB1 ARG 108 HG2 -0.10 0.04 0.02 -0.04 1.67 1.59 1wpbB1 ARG 108 HG3 -0.12 0.01 0.03 -0.04 1.67 1.55 1wpbB1 ARG 108 HD2 -0.13 0.06 0.04 -0.04 3.22 3.15 1wpbB1 ARG 108 HD3 -0.25 -0.05 0.05 -0.04 3.22 2.94 1wpbB1 TYR 109 H -0.38 0.08 -0.36 -0.55 8.29 7.07 1wpbB1 TYR 109 HA -0.18 0.09 0.44 -0.75 4.56 4.15 1wpbB1 TYR 109 HB2 -0.67 0.08 0.13 -0.04 3.06 2.55 1wpbB1 TYR 109 HB3 -1.47 0.03 0.02 -0.04 2.98 1.52 1wpbB1 TYR 109 HD2 -0.27 -0.03 -0.06 -0.04 7.15 6.75 1wpbB1 TYR 109 HE2 -0.60 -0.01 0.01 -0.04 6.85 6.21 1wpbB1 LEU 110 H 0.07 0.52 -0.04 -0.55 8.37 8.37 1wpbB1 LEU 110 HA 0.37 0.05 0.46 -0.75 4.35 4.47 1wpbB1 LEU 110 HB2 0.28 -0.11 -0.08 -0.04 1.64 1.69 1wpbB1 LEU 110 HB3 0.13 0.04 0.04 -0.04 1.64 1.82 1wpbB1 LEU 110 HG 0.17 0.04 -0.24 -0.04 1.64 1.56 1wpbB1 LEU 110 HD13 0.28 0.08 -0.05 -0.04 0.93 1.20 1wpbB1 LEU 110 HD23 0.13 -0.00 -0.09 -0.04 0.89 0.89 1wpbB1 GLY 111 H 0.09 0.64 -0.17 -0.55 8.43 8.44 1wpbB1 GLY 111 HA2 0.12 0.04 0.47 -0.51 4.01 4.13 1wpbB1 GLY 111 HA3 0.10 0.09 0.29 -0.51 4.01 3.97 1wpbB1 TYR 112 H 0.23 0.32 -0.40 -0.55 8.29 7.89 1wpbB1 TYR 112 HA 0.10 0.04 0.46 -0.75 4.56 4.40 1wpbB1 TYR 112 HB2 0.05 0.08 0.13 -0.04 3.06 3.28 1wpbB1 TYR 112 HB3 0.09 0.07 0.13 -0.04 2.98 3.23 1wpbB1 TYR 112 HD2 0.01 0.01 -0.02 -0.04 7.15 7.11 1wpbB1 TYR 112 HE2 -0.00 0.07 0.00 -0.04 6.85 6.88 1wpbB1 VAL 113 H 0.24 0.51 -0.04 -0.55 8.24 8.40 1wpbB1 VAL 113 HA 0.01 0.00 0.38 -0.75 4.13 3.77 1wpbB1 VAL 113 HB 0.22 0.15 0.20 -0.04 2.12 2.65 1wpbB1 VAL 113 HG13 -0.33 -0.00 -0.16 -0.04 0.97 0.44 1wpbB1 VAL 113 HG23 0.49 0.02 0.02 -0.04 0.95 1.44 1wpbB1 ARG 114 H 0.14 0.56 -0.17 -0.55 8.46 8.43 1wpbB1 ARG 114 HA 0.11 0.03 0.40 -0.75 4.34 4.12 1wpbB1 ARG 114 HB2 0.14 0.09 0.15 -0.04 1.90 2.23 1wpbB1 ARG 114 HB3 0.12 -0.05 0.06 -0.04 1.80 1.89 1wpbB1 ARG 114 HG2 0.25 -0.01 0.03 -0.04 1.67 1.90 1wpbB1 ARG 114 HG3 0.21 0.08 0.08 -0.04 1.67 2.01 1wpbB1 ARG 114 HD2 0.15 -0.06 -0.11 -0.04 3.22 3.15 1wpbB1 ARG 114 HD3 0.13 -0.06 -0.00 -0.04 3.22 3.25 1wpbB1 PHE 115 H 0.17 0.41 -0.34 -0.55 8.34 8.03 1wpbB1 PHE 115 HA -0.03 -0.00 0.46 -0.75 4.62 4.30 1wpbB1 PHE 115 HB2 0.00 0.06 0.12 -0.04 3.15 3.29 1wpbB1 PHE 115 HB3 -0.16 0.12 0.22 -0.04 3.06 3.20 1wpbB1 PHE 115 HD2 -0.15 0.03 -0.07 -0.04 7.28 7.05 1wpbB1 PHE 115 HE2 0.00 0.01 -0.04 -0.04 7.38 7.31 1wpbB1 PHE 115 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 1wpbB1 MET 116 H -0.10 0.62 -0.06 -0.55 8.47 8.39 1wpbB1 MET 116 HA -0.21 -0.02 0.46 -0.75 4.52 4.00 1wpbB1 MET 116 HB2 -0.14 0.14 0.16 -0.04 2.15 2.27 1wpbB1 MET 116 HB3 -0.10 -0.05 -0.00 -0.04 2.03 1.83 1wpbB1 MET 116 HG2 -0.73 0.14 0.02 -0.04 2.63 2.01 1wpbB1 MET 116 HG3 -0.16 -0.05 -0.03 -0.04 2.56 2.27 1wpbB1 MET 116 HE3 -0.03 -0.01 0.01 -0.04 2.10 2.03 1wpbB1 VAL 117 H -0.09 0.43 -0.25 -0.55 8.24 7.78 1wpbB1 VAL 117 HA -0.08 0.28 0.52 -0.75 4.13 4.10 1wpbB1 VAL 117 HB 0.05 -0.04 0.09 -0.04 2.12 2.18 1wpbB1 VAL 117 HG13 0.10 0.00 -0.20 -0.04 0.97 0.83 1wpbB1 VAL 117 HG23 -0.14 0.07 -0.05 -0.04 0.95 0.80 1wpbB1 ASN 118 H -0.05 0.69 0.11 -0.55 8.53 8.73 1wpbB1 ASN 118 HA -0.03 0.07 0.28 -0.75 4.76 4.33 1wpbB1 ASN 118 HB2 -0.01 0.09 0.16 -0.04 2.88 3.07 1wpbB1 ASN 118 HB3 -0.01 -0.05 0.05 -0.04 2.79 2.74 1wpbB1 ASN 118 HD21 0.10 -0.04 0.03 -0.04 7.03 7.07 1wpbB1 ASN 118 HD22 0.06 -0.02 0.02 -0.04 7.74 7.76 1wpbB1 VAL 119 H -0.27 0.30 0.02 -0.55 8.24 7.74 1wpbB1 VAL 119 HA -0.18 0.15 0.78 -0.75 4.13 4.12 1wpbB1 VAL 119 HB -1.13 0.15 0.21 -0.04 2.12 1.32 1wpbB1 VAL 119 HG13 -0.34 -0.02 -0.09 -0.04 0.97 0.47 1wpbB1 VAL 119 HG23 -0.11 -0.02 -0.01 -0.04 0.95 0.76 1wpbB1 GLU 120 H -0.43 0.47 0.09 -0.55 8.60 8.18 1wpbB1 GLU 120 HA -0.19 0.06 0.50 -0.75 4.29 3.91 1wpbB1 GLU 120 HB2 -0.20 0.16 0.20 -0.04 2.09 2.20 1wpbB1 GLU 120 HB3 -0.13 -0.06 0.11 -0.04 1.99 1.87 1wpbB1 GLU 120 HG2 -0.66 0.12 -0.03 -0.04 2.34 1.73 1wpbB1 GLU 120 HG3 -0.08 -0.07 0.00 -0.04 2.34 2.15 1wpbB1 GLY 121 H -0.16 0.12 -0.48 -0.55 8.43 7.36 1wpbB1 GLY 121 HA2 -0.09 0.22 0.25 -0.51 4.01 3.88 1wpbB1 GLY 121 HA3 -0.09 0.02 0.33 -0.51 4.01 3.76 1wpbB1 ARG 122 H -0.16 0.60 0.05 -0.55 8.46 8.40 1wpbB1 ARG 122 HA -0.27 0.06 0.63 -0.75 4.34 4.01 1wpbB1 ARG 122 HB2 -0.22 0.05 -0.03 -0.04 1.90 1.66 1wpbB1 ARG 122 HB3 -0.22 -0.01 -0.06 -0.04 1.80 1.47 1wpbB1 ARG 122 HG2 -1.45 -0.04 -0.04 -0.04 1.67 0.10 1wpbB1 ARG 122 HG3 -0.57 -0.01 0.07 -0.04 1.67 1.12 1wpbB1 ARG 122 HD2 -0.22 0.03 -0.02 -0.04 3.22 2.98 1wpbB1 ARG 122 HD3 -0.18 -0.02 -0.03 -0.04 3.22 2.95 1wpbB1 TYR 123 H -0.49 0.13 0.15 -0.55 8.29 7.52 1wpbB1 TYR 123 HA -0.30 -0.02 0.34 -0.75 4.56 3.82 1wpbB1 TYR 123 HB2 -0.61 0.20 -0.20 -0.04 3.06 2.40 1wpbB1 TYR 123 HB3 -1.84 -0.04 0.14 -0.04 2.98 1.19 1wpbB1 TYR 123 HD2 -0.40 0.03 -0.11 -0.04 7.15 6.62 1wpbB1 TYR 123 HE2 -0.12 0.01 -0.04 -0.04 6.85 6.66 1wpbB1 THR 124 H -0.00 0.15 -0.19 -0.55 8.28 7.69 1wpbB1 THR 124 HA 0.03 0.16 0.27 -0.75 4.39 4.10 1wpbB1 THR 124 HB -0.09 -0.01 0.03 -0.04 4.32 4.21 1wpbB1 THR 124 HG23 -0.04 0.04 -0.16 -0.04 1.22 1.02 1wpbB1 HIS 125 H 0.27 -0.06 -0.37 -0.55 8.41 7.71 1wpbB1 HIS 125 HA 0.10 0.17 0.64 -0.75 4.63 4.78 1wpbB1 HIS 125 HB2 0.16 -0.05 -0.00 -0.04 3.26 3.33 1wpbB1 HIS 125 HB3 0.11 0.02 0.05 -0.04 3.20 3.34 1wpbB1 HIS 125 HD2 0.02 -0.09 -0.04 -0.04 6.97 6.82 1wpbB1 HIS 125 HE1 0.03 0.00 -0.02 -0.04 7.75 7.72 1wpbB1 PHE 126 H 0.45 0.28 -0.32 -0.55 8.34 8.20 1wpbB1 PHE 126 HA 0.07 -0.01 0.48 -0.75 4.62 4.41 1wpbB1 PHE 126 HB2 0.28 0.22 0.06 -0.04 3.15 3.67 1wpbB1 PHE 126 HB3 0.32 0.05 -0.17 -0.04 3.06 3.22 1wpbB1 PHE 126 HD2 0.14 -0.05 -0.06 -0.04 7.28 7.26 1wpbB1 PHE 126 HE2 -0.23 -0.05 0.03 -0.04 7.38 7.10 1wpbB1 PHE 126 HZ -0.36 0.16 0.02 -0.04 7.32 7.10 1wpbB1 ASP 127 H 0.01 0.10 0.14 -0.55 8.40 8.11 1wpbB1 ASP 127 HA -0.02 0.08 0.57 -0.75 4.63 4.50 1wpbB1 ASP 127 HB2 -0.04 0.06 0.12 -0.04 2.71 2.80 1wpbB1 ASP 127 HB3 -0.07 0.02 0.16 -0.04 2.70 2.76 1wpbB1 ALA 128 H -0.19 0.24 0.19 -0.55 8.40 8.10 1wpbB1 ALA 128 HA -1.36 0.16 0.43 -0.75 4.34 2.82 1wpbB1 ALA 128 HB3 -0.61 0.00 0.07 -0.04 1.41 0.83 1wpbB1 GLY 129 H -0.19 0.04 -0.31 -0.55 8.43 7.42 1wpbB1 GLY 129 HA2 -0.11 0.09 0.26 -0.51 4.01 3.74 1wpbB1 GLY 129 HA3 -0.11 0.12 0.68 -0.51 4.01 4.18 1wpbB1 THR 130 H -0.08 0.20 0.13 -0.55 8.28 7.98 1wpbB1 THR 130 HA -0.17 0.20 0.65 -0.75 4.39 4.30 1wpbB1 THR 130 HB -0.32 0.04 0.14 -0.04 4.32 4.14 1wpbB1 THR 130 HG23 -0.10 0.00 -0.02 -0.04 1.22 1.06 1wpbB1 HIS 131 H -0.06 0.09 -0.20 -0.55 8.41 7.69 1wpbB1 HIS 131 HA -0.03 0.27 0.88 -0.75 4.63 4.99 1wpbB1 HIS 131 HB2 -0.04 0.11 0.09 -0.04 3.26 3.38 1wpbB1 HIS 131 HB3 -0.01 -0.03 0.19 -0.04 3.20 3.31 1wpbB1 HIS 131 HD2 -0.01 0.00 0.02 -0.04 6.97 6.93 1wpbB1 HIS 131 HE1 -0.02 0.00 -0.05 -0.04 7.75 7.64 1wpbB1 GLY 132 H -0.12 0.14 -0.32 -0.55 8.43 7.59 1wpbB1 GLY 132 HA2 -0.18 0.04 0.25 -0.51 4.01 3.62 1wpbB1 GLY 132 HA3 0.04 0.05 0.21 -0.51 4.01 3.79 1wpbB1 PHE 133 H -0.25 0.56 -0.00 -0.55 8.34 8.09 1wpbB1 PHE 133 HA -0.06 0.20 0.19 -0.75 4.62 4.19 1wpbB1 PHE 133 HB2 0.11 0.23 0.02 -0.04 3.15 3.46 1wpbB1 PHE 133 HB3 0.04 -0.19 0.14 -0.04 3.06 3.00 1wpbB1 PHE 133 HD2 -0.00 0.05 -0.28 -0.04 7.28 7.00 1wpbB1 PHE 133 HE2 0.21 0.05 -0.17 -0.04 7.38 7.43 1wpbB1 PHE 133 HZ 0.19 0.11 -0.22 -0.04 7.32 7.36 1wpbB1 ASN 134 H 0.10 0.34 -0.44 -0.55 8.53 7.99 1wpbB1 ASN 134 HA 0.12 0.11 0.90 -0.75 4.76 5.13 1wpbB1 ASN 134 HB2 0.09 0.13 0.14 -0.04 2.88 3.20 1wpbB1 ASN 134 HB3 0.04 0.02 0.17 -0.04 2.79 2.98 1wpbB1 ASN 134 HD21 0.01 -0.12 0.09 -0.04 7.03 6.97 1wpbB1 ASN 134 HD22 0.02 0.15 0.06 -0.04 7.74 7.93 1wpbB1 ALA 135 H 0.05 0.82 0.21 -0.55 8.40 8.94 1wpbB1 ALA 135 HA -0.05 0.20 0.47 -0.75 4.34 4.21 1wpbB1 ALA 135 HB3 -0.06 -0.01 -0.34 -0.04 1.41 0.95 1wpbB1 GLN 136 H 0.01 -0.00 -0.10 -0.55 8.47 7.84 1wpbB1 GLN 136 HA -0.01 -0.21 0.28 -0.75 4.36 3.67 1wpbB1 GLN 136 HB2 -0.05 0.02 0.18 -0.04 2.15 2.25 1wpbB1 GLN 136 HB3 -0.07 -0.06 0.03 -0.04 2.02 1.89 1wpbB1 GLN 136 HG2 -0.10 0.02 -0.83 -0.04 2.40 1.46 1wpbB1 GLN 136 HG3 -0.08 0.14 -0.13 -0.04 2.39 2.28 1wpbB1 GLN 136 HE21 -0.37 -0.03 -0.04 -0.04 6.97 6.49 1wpbB1 GLN 136 HE22 -0.18 0.05 -0.06 -0.04 7.69 7.45 1wpbB1 THR 137 H -0.00 0.17 -0.60 -0.55 8.28 7.30 1wpbB1 THR 137 HA 0.01 0.09 0.32 -0.75 4.39 4.05 1wpbB1 THR 137 HB -0.02 0.12 0.04 -0.04 4.32 4.42 1wpbB1 THR 137 HG23 -0.04 0.05 -0.17 -0.04 1.22 1.02 1wpbB1 PRO 138 HA 0.13 -0.13 0.54 -0.51 4.44 4.47 1wpbB1 PRO 138 HB2 0.08 0.07 0.08 -0.04 2.28 2.47 1wpbB1 PRO 138 HB3 0.12 -0.03 0.12 -0.04 2.02 2.19 1wpbB1 PRO 138 HG2 0.04 0.12 0.08 -0.04 2.03 2.23 1wpbB1 PRO 138 HG3 0.05 -0.05 0.05 -0.04 2.03 2.04 1wpbB1 PRO 138 HD2 0.02 0.18 0.18 -0.04 3.68 4.02 1wpbB1 PRO 138 HD3 0.02 0.15 0.17 -0.04 3.65 3.94 1wpbB1 MET 139 H 0.25 -0.07 0.31 -0.55 8.47 8.41 1wpbB1 MET 139 HA -0.19 0.28 0.94 -0.75 4.52 4.80 1wpbB1 MET 139 HB2 -0.16 -0.04 0.20 -0.04 2.15 2.10 1wpbB1 MET 139 HB3 -1.19 0.01 0.15 -0.04 2.03 0.97 1wpbB1 MET 139 HG2 -0.09 0.13 -0.34 -0.04 2.63 2.29 1wpbB1 MET 139 HG3 -0.21 0.15 -0.09 -0.04 2.56 2.36 1wpbB1 MET 139 HE3 -0.35 -0.01 0.03 -0.04 2.10 1.72 1wpbB1 TRP 140 H 0.48 -0.03 0.17 -0.55 7.97 8.04 1wpbB1 TRP 140 HA 0.42 0.14 0.41 -0.75 4.62 4.83 1wpbB1 TRP 140 HB2 0.40 -0.03 0.16 -0.04 3.23 3.73 1wpbB1 TRP 140 HB3 0.21 -0.03 0.16 -0.04 3.23 3.52 1wpbB1 TRP 140 HD1 0.12 0.00 -0.15 -0.04 7.22 7.15 1wpbB1 TRP 140 HE1 0.07 0.04 -0.05 -0.04 10.20 10.22 1wpbB1 TRP 140 HE3 0.03 -0.05 0.02 -0.04 7.59 7.55 1wpbB1 TRP 140 HZ2 -0.03 0.02 -0.03 -0.04 7.44 7.37 1wpbB1 TRP 140 HZ3 -0.41 0.02 -0.03 -0.04 7.13 6.68 1wpbB1 TRP 140 HH2 -0.17 0.03 0.02 -0.04 7.19 7.03 1wpbB1 GLU 141 H 0.29 0.10 -0.04 -0.55 8.60 8.41 1wpbB1 GLU 141 HA 0.04 0.09 0.38 -0.75 4.29 4.05 1wpbB1 GLU 141 HB2 0.19 0.00 0.09 -0.04 2.09 2.33 1wpbB1 GLU 141 HB3 0.09 0.00 0.03 -0.04 1.99 2.07 1wpbB1 GLU 141 HG2 0.07 -0.01 0.07 -0.04 2.34 2.43 1wpbB1 GLU 141 HG3 0.08 0.03 -0.00 -0.04 2.34 2.41 1wpbB1 LYS 142 H -0.04 0.05 -0.37 -0.55 8.42 7.51 1wpbB1 LYS 142 HA -0.04 0.11 0.49 -0.75 4.32 4.13 1wpbB1 LYS 142 HB2 -0.07 -0.00 0.06 -0.04 1.87 1.82 1wpbB1 LYS 142 HB3 -0.20 0.01 0.08 -0.04 1.79 1.64 1wpbB1 LYS 142 HG2 -0.12 0.00 -0.01 -0.04 1.46 1.30 1wpbB1 LYS 142 HG3 -0.09 -0.01 -0.29 -0.04 1.46 1.03 1wpbB1 LYS 142 HD2 -0.02 -0.00 0.05 -0.04 1.69 1.67 1wpbB1 LYS 142 HD3 -0.03 -0.07 0.00 -0.04 1.68 1.54 1wpbB1 LYS 142 HE2 -0.02 -0.11 -0.00 -0.04 2.99 2.82 1wpbB1 LYS 142 HE3 0.00 -0.07 -0.02 -0.04 2.99 2.87 1wpbB1 TYR 143 H -0.15 0.41 -0.09 -0.55 8.29 7.91 1wpbB1 TYR 143 HA -0.06 0.08 0.47 -0.75 4.56 4.31 1wpbB1 TYR 143 HB2 -0.22 0.08 0.18 -0.04 3.06 3.06 1wpbB1 TYR 143 HB3 -0.12 -0.05 0.07 -0.04 2.98 2.83 1wpbB1 TYR 143 HD2 0.09 -0.05 -0.03 -0.04 7.15 7.12 1wpbB1 TYR 143 HE2 -0.50 0.03 -0.01 -0.04 6.85 6.33 1wpbB1 GLN 144 H -0.17 0.34 -0.35 -0.55 8.47 7.74 1wpbB1 GLN 144 HA -0.15 -0.01 0.33 -0.75 4.36 3.78 1wpbB1 GLN 144 HB2 -0.09 0.18 0.15 -0.04 2.15 2.35 1wpbB1 GLN 144 HB3 -0.08 -0.04 0.05 -0.04 2.02 1.91 1wpbB1 GLN 144 HG2 -0.61 0.19 0.04 -0.04 2.40 1.98 1wpbB1 GLN 144 HG3 -0.18 -0.06 -0.01 -0.04 2.39 2.11 1wpbB1 GLN 144 HE21 -1.51 -0.04 -0.08 -0.04 6.97 5.30 1wpbB1 GLN 144 HE22 -1.33 0.26 0.05 -0.04 7.69 6.62 1wpbB1 ARG 145 H -0.03 0.35 -0.17 -0.55 8.46 8.05 1wpbB1 ARG 145 HA 0.00 -0.00 0.52 -0.75 4.34 4.11 1wpbB1 ARG 145 HB2 -0.01 0.28 0.17 -0.04 1.90 2.31 1wpbB1 ARG 145 HB3 -0.00 -0.11 0.07 -0.04 1.80 1.72 1wpbB1 ARG 145 HG2 -0.01 0.13 0.11 -0.04 1.67 1.86 1wpbB1 ARG 145 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.65 1wpbB1 ARG 145 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.16 1wpbB1 ARG 145 HD3 0.01 -0.00 0.03 -0.04 3.22 3.22 1wpbB1 MET 146 H 0.00 0.49 -0.10 -0.55 8.47 8.32 1wpbB1 MET 146 HA -0.03 0.13 0.52 -0.75 4.52 4.40 1wpbB1 MET 146 HB2 -0.01 0.03 0.22 -0.04 2.15 2.34 1wpbB1 MET 146 HB3 -0.14 -0.08 0.01 -0.04 2.03 1.78 1wpbB1 MET 146 HG2 -0.04 0.25 0.04 -0.04 2.63 2.85 1wpbB1 MET 146 HG3 0.02 0.23 0.09 -0.04 2.56 2.86 1wpbB1 MET 146 HE3 -0.35 -0.01 -0.10 -0.04 2.10 1.60 1wpbB1 LEU 147 H -0.00 0.71 -0.01 -0.55 8.37 8.52 1wpbB1 LEU 147 HA 0.10 -0.01 0.42 -0.75 4.35 4.10 1wpbB1 LEU 147 HB2 0.05 0.10 0.11 -0.04 1.64 1.85 1wpbB1 LEU 147 HB3 0.21 -0.06 -0.03 -0.04 1.64 1.72 1wpbB1 LEU 147 HG -0.02 0.13 0.05 -0.04 1.64 1.75 1wpbB1 LEU 147 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.79 1wpbB1 LEU 147 HD23 0.16 -0.02 -0.11 -0.04 0.89 0.87 1wpbB1 ASN 148 H 0.04 0.47 -0.27 -0.55 8.53 8.22 1wpbB1 ASN 148 HA 0.09 -0.01 0.39 -0.75 4.76 4.47 1wpbB1 ASN 148 HB2 0.03 0.00 0.18 -0.04 2.88 3.05 1wpbB1 ASN 148 HB3 0.03 0.00 -0.05 -0.04 2.79 2.73 1wpbB1 ASN 148 HD21 0.04 -0.06 -0.01 -0.04 7.03 6.96 1wpbB1 ASN 148 HD22 0.06 0.00 0.02 -0.04 7.74 7.78 1wpbB1 VAL 149 H 0.04 0.46 -0.20 -0.55 8.24 7.98 1wpbB1 VAL 149 HA 0.03 0.02 0.50 -0.75 4.13 3.92 1wpbB1 VAL 149 HB 0.02 0.12 0.16 -0.04 2.12 2.38 1wpbB1 VAL 149 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.68 1wpbB1 VAL 149 HG23 0.01 0.06 0.03 -0.04 0.95 1.01 1wpbB1 TRP 150 H 0.13 0.64 0.02 -0.55 7.97 8.21 1wpbB1 TRP 150 HA -0.15 -0.01 0.35 -0.75 4.62 4.06 1wpbB1 TRP 150 HB2 -0.24 0.02 0.09 -0.04 3.23 3.07 1wpbB1 TRP 150 HB3 -0.39 0.03 0.18 -0.04 3.23 3.00 1wpbB1 TRP 150 HD1 -0.21 -0.03 0.06 -0.04 7.22 7.01 1wpbB1 TRP 150 HE1 -0.43 0.44 0.17 -0.04 10.20 10.35 1wpbB1 TRP 150 HE3 -0.67 0.01 0.00 -0.04 7.59 6.89 1wpbB1 TRP 150 HZ2 -0.65 -0.00 -0.06 -0.04 7.44 6.68 1wpbB1 TRP 150 HZ3 -0.07 -0.02 -0.01 -0.04 7.13 7.00 1wpbB1 TRP 150 HH2 0.01 -0.06 -0.12 -0.04 7.19 6.98 1wpbB1 HIS 151 H -0.10 0.61 -0.10 -0.55 8.41 8.28 1wpbB1 HIS 151 HA -0.49 0.03 0.37 -0.75 4.63 3.80 1wpbB1 HIS 151 HB2 -0.08 0.10 0.05 -0.04 3.26 3.30 1wpbB1 HIS 151 HB3 -0.15 -0.06 0.05 -0.04 3.20 2.99 1wpbB1 HIS 151 HD2 0.03 -0.01 -0.08 -0.04 6.97 6.86 1wpbB1 HIS 151 HE1 -0.33 -0.04 -0.03 -0.04 7.75 7.31 1wpbB1 ALA 152 H -0.01 0.26 -0.56 -0.55 8.40 7.55 1wpbB1 ALA 152 HA -0.02 0.06 0.73 -0.75 4.34 4.35 1wpbB1 ALA 152 HB3 0.00 -0.00 0.10 -0.04 1.41 1.47 1wpbB1 CYS 153 H -0.06 0.39 -0.16 -0.55 8.50 8.13 1wpbB1 CYS 153 HA -0.01 0.01 0.68 -0.75 4.58 4.51 1wpbB1 CYS 153 HB2 -0.09 0.17 0.05 -0.04 2.97 3.05 1wpbB1 CYS 153 HB3 -0.01 -0.02 -0.01 -0.04 2.97 2.89 1wpbB1 PRO 154 HA -0.03 0.11 0.21 -0.51 4.44 4.23 1wpbB1 PRO 154 HB2 -0.00 -0.02 0.05 -0.04 2.28 2.27 1wpbB1 PRO 154 HB3 -0.01 0.02 0.11 -0.04 2.02 2.10 1wpbB1 PRO 154 HG2 0.01 -0.00 0.03 -0.04 2.03 2.02 1wpbB1 PRO 154 HG3 0.00 -0.00 0.08 -0.04 2.03 2.07 1wpbB1 PRO 154 HD2 0.00 0.02 0.21 -0.04 3.68 3.87 1wpbB1 PRO 154 HD3 -0.01 0.20 0.27 -0.04 3.65 4.07 1wpbB1 ARG 155 H -0.01 0.17 -0.43 -0.55 8.46 7.64 1wpbB1 ARG 155 HA 0.01 0.07 0.46 -0.75 4.34 4.12 1wpbB1 ARG 155 HB2 0.04 0.03 -0.04 -0.04 1.90 1.89 1wpbB1 ARG 155 HB3 0.05 -0.02 0.03 -0.04 1.80 1.82 1wpbB1 ARG 155 HG2 0.12 -0.09 -0.09 -0.04 1.67 1.57 1wpbB1 ARG 155 HG3 0.09 -0.04 0.07 -0.04 1.67 1.75 1wpbB1 ARG 155 HD2 0.18 -0.04 -0.01 -0.04 3.22 3.30 1wpbB1 ARG 155 HD3 0.09 -0.06 0.00 -0.04 3.22 3.21 1wpbB1 GLN 156 H 0.03 0.10 0.06 -0.55 8.47 8.11 1wpbB1 GLN 156 HA -0.11 0.20 0.52 -0.75 4.36 4.23 1wpbB1 GLN 156 HB2 -0.14 -0.06 0.04 -0.04 2.15 1.95 1wpbB1 GLN 156 HB3 -0.65 -0.05 0.03 -0.04 2.02 1.31 1wpbB1 GLN 156 HG2 -1.07 0.20 -0.08 -0.04 2.40 1.41 1wpbB1 GLN 156 HG3 -0.35 0.07 -0.13 -0.04 2.39 1.94 1wpbB1 GLN 156 HE21 -0.44 -0.04 -0.04 -0.04 6.97 6.41 1wpbB1 GLN 156 HE22 -0.64 -0.04 -0.05 -0.04 7.69 6.92 1wpbB1 TYR 157 H 0.19 0.12 -0.10 -0.55 8.29 7.95 1wpbB1 TYR 157 HA 0.01 0.19 0.88 -0.75 4.56 4.88 1wpbB1 TYR 157 HB2 -0.17 -0.01 0.01 -0.04 3.06 2.86 1wpbB1 TYR 157 HB3 -0.40 -0.01 0.07 -0.04 2.98 2.60 1wpbB1 TYR 157 HD2 -0.02 -0.05 -0.05 -0.04 7.15 7.00 1wpbB1 TYR 157 HE2 0.17 0.00 -0.05 -0.04 6.85 6.93 1wpbB1 HIS 158 H -0.07 0.14 0.12 -0.55 8.41 8.05 1wpbB1 HIS 158 HA 0.06 0.06 0.31 -0.75 4.63 4.31 1wpbB1 HIS 158 HB2 0.08 0.16 0.11 -0.04 3.26 3.57 1wpbB1 HIS 158 HB3 0.05 0.01 0.12 -0.04 3.20 3.34 1wpbB1 HIS 158 HD2 0.07 0.02 -0.13 -0.04 6.97 6.88 1wpbB1 HIS 158 HE1 0.06 0.02 -0.03 -0.04 7.75 7.75 1wpbB1 LEU 159 H 0.08 0.05 -0.05 -0.55 8.37 7.90 1wpbB1 LEU 159 HA 0.07 0.12 0.38 -0.75 4.35 4.17 1wpbB1 LEU 159 HB2 0.04 -0.01 -0.02 -0.04 1.64 1.61 1wpbB1 LEU 159 HB3 0.05 -0.08 -0.08 -0.04 1.64 1.49 1wpbB1 LEU 159 HG 0.06 -0.09 -0.44 -0.04 1.64 1.12 1wpbB1 LEU 159 HD13 0.02 0.02 -0.13 -0.04 0.93 0.80 1wpbB1 LEU 159 HD23 0.10 0.01 -0.10 -0.04 0.89 0.86 1wpbB1 SER 160 H 0.04 0.10 0.16 -0.55 8.46 8.21 1wpbB1 SER 160 HA 0.02 0.20 0.48 -0.75 4.49 4.44 1wpbB1 SER 160 HB2 0.01 -0.05 0.22 -0.04 3.95 4.09 1wpbB1 SER 160 HB3 0.02 0.16 0.18 -0.04 3.93 4.25 1wpbB1 ALA 161 H 0.01 0.18 0.20 -0.55 8.40 8.25 1wpbB1 ALA 161 HA 0.03 0.18 0.51 -0.75 4.34 4.31 1wpbB1 ALA 161 HB3 0.01 0.03 0.14 -0.04 1.41 1.54 1wpbB1 ASN 162 H 0.01 0.06 -0.09 -0.55 8.53 7.97 1wpbB1 ASN 162 HA 0.01 0.14 0.39 -0.75 4.76 4.56 1wpbB1 ASN 162 HB2 0.01 -0.03 0.11 -0.04 2.88 2.93 1wpbB1 ASN 162 HB3 0.01 0.06 -0.05 -0.04 2.79 2.77 1wpbB1 ASN 162 HD21 0.01 0.05 -0.01 -0.04 7.03 7.04 1wpbB1 ASN 162 HD22 0.01 -0.05 0.00 -0.04 7.74 7.66 1wpbB1 GLU 163 H 0.02 0.00 -0.25 -0.55 8.60 7.83 1wpbB1 GLU 163 HA 0.02 0.10 0.43 -0.75 4.29 4.08 1wpbB1 GLU 163 HB2 0.03 0.04 0.04 -0.04 2.09 2.16 1wpbB1 GLU 163 HB3 0.04 0.12 -0.03 -0.04 1.99 2.08 1wpbB1 GLU 163 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 1wpbB1 GLU 163 HG3 0.02 -0.14 0.06 -0.04 2.34 2.24 1wpbB1 ILE 164 H 0.02 0.45 -0.35 -0.55 8.25 7.82 1wpbB1 ILE 164 HA -0.03 0.03 0.35 -0.75 4.18 3.78 1wpbB1 ILE 164 HB 0.04 0.05 0.10 -0.04 1.89 2.04 1wpbB1 ILE 164 HG12 0.00 -0.03 -0.00 -0.04 1.49 1.41 1wpbB1 ILE 164 HG13 0.03 0.09 -0.08 -0.04 1.21 1.21 1wpbB1 ILE 164 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1wpbB1 ILE 164 HD13 0.09 -0.03 -0.20 -0.04 0.88 0.70 1wpbB1 ASN 165 H 0.01 0.39 -0.33 -0.55 8.53 8.05 1wpbB1 ASN 165 HA -0.00 0.02 0.30 -0.75 4.76 4.33 1wpbB1 ASN 165 HB2 0.01 0.05 0.16 -0.04 2.88 3.06 1wpbB1 ASN 165 HB3 0.01 -0.02 -0.07 -0.04 2.79 2.66 1wpbB1 ASN 165 HD21 0.03 -0.07 -0.04 -0.04 7.03 6.91 1wpbB1 ASN 165 HD22 0.02 -0.05 -0.11 -0.04 7.74 7.56 1wpbB1 GLN 166 H 0.00 0.58 -0.10 -0.55 8.47 8.41 1wpbB1 GLN 166 HA -0.00 0.01 0.42 -0.75 4.36 4.03 1wpbB1 GLN 166 HB2 0.01 0.11 0.11 -0.04 2.15 2.34 1wpbB1 GLN 166 HB3 0.01 -0.03 -0.02 -0.04 2.02 1.93 1wpbB1 GLN 166 HG2 0.01 -0.05 -0.00 -0.04 2.40 2.31 1wpbB1 GLN 166 HG3 0.01 0.20 0.03 -0.04 2.39 2.59 1wpbB1 GLN 166 HE21 0.01 -0.01 -0.10 -0.04 6.97 6.83 1wpbB1 GLN 166 HE22 0.01 -0.08 -0.27 -0.04 7.69 7.31 1wpbB1 ILE 167 H -0.01 0.48 -0.24 -0.55 8.25 7.93 1wpbB1 ILE 167 HA -0.02 0.01 0.41 -0.75 4.18 3.83 1wpbB1 ILE 167 HB -0.09 0.08 0.16 -0.04 1.89 1.99 1wpbB1 ILE 167 HG12 0.07 -0.07 -0.10 -0.04 1.49 1.35 1wpbB1 ILE 167 HG13 0.02 0.03 -0.03 -0.04 1.21 1.18 1wpbB1 ILE 167 HG23 -0.19 0.01 -0.05 -0.04 0.93 0.66 1wpbB1 ILE 167 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.77 1wpbB1 ILE 168 H -0.06 0.61 0.04 -0.55 8.25 8.29 1wpbB1 ILE 168 HA -0.08 0.02 0.32 -0.75 4.18 3.69 1wpbB1 ILE 168 HB -0.04 -0.03 0.07 -0.04 1.89 1.85 1wpbB1 ILE 168 HG12 -0.03 0.12 0.16 -0.04 1.49 1.69 1wpbB1 ILE 168 HG13 -0.02 -0.01 -0.12 -0.04 1.21 1.02 1wpbB1 ILE 168 HG23 -0.12 0.01 0.01 -0.04 0.93 0.80 1wpbB1 ILE 168 HD13 -0.02 -0.05 -0.14 -0.04 0.88 0.64 1wpbB1 ASN 169 H -0.02 0.41 -0.46 -0.55 8.53 7.91 1wpbB1 ASN 169 HA -0.01 0.01 0.50 -0.75 4.76 4.50 1wpbB1 ASN 169 HB2 -0.01 0.14 0.10 -0.04 2.88 3.07 1wpbB1 ASN 169 HB3 -0.00 -0.14 0.04 -0.04 2.79 2.64 1wpbB1 ASN 169 HD21 0.00 -0.12 -0.06 -0.04 7.03 6.81 1wpbB1 ASN 169 HD22 0.00 -0.06 -0.11 -0.04 7.74 7.53 1wpbB1 ALA 170 H -0.02 0.48 -0.41 -0.55 8.40 7.90 1wpbB1 ALA 170 HA -0.00 0.03 0.06 -0.75 4.34 3.68 1wpbB1 ALA 170 HB3 -0.01 0.00 -0.06 -0.04 1.41 1.31