============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 8 1.000 12.095 74.881 70.099 -99.200 -91.000 TYR 22 0.840 22.330 85.068 65.365 -99.200 -91.000 TYR 28 0.840 21.144 66.173 75.444 -99.200 -91.000 PHE 35 1.000 23.841 79.122 70.621 -99.200 -91.000 TYR 39 0.840 25.024 89.969 62.372 -99.200 -91.000 HIS 62 0.900 28.460 62.874 63.132 -99.200 -91.000 TYR 73 0.840 15.448 83.225 51.480 -99.200 -91.000 TRP 81 1.040 14.252 77.627 45.037 -99.200 -91.000 TRP6 81 1.020 13.856 79.213 46.739 -99.200 -91.000 HIS 83 0.900 18.902 67.272 44.379 -99.200 -91.000 TRP 85 1.040 20.045 77.261 44.463 -99.200 -91.000 TRP6 85 1.020 19.446 78.189 46.554 -99.200 -91.000 TRP 90 1.040 26.513 75.457 45.890 -99.200 -91.000 TRP6 90 1.020 24.771 75.844 47.439 -99.200 -91.000 TRP 104 1.040 20.110 80.160 50.678 -99.200 -91.000 TRP6 104 1.020 18.467 78.869 51.786 -99.200 -91.000 HIS 114 0.900 24.537 68.176 63.741 -99.200 -91.000 TRP 118 1.040 14.600 71.096 57.593 -99.200 -91.000 TRP6 118 1.020 15.502 73.207 58.151 -99.200 -91.000 TRP 120 1.040 9.150 72.963 56.933 -99.200 -91.000 TRP6 120 1.020 11.298 73.896 56.580 -99.200 -91.000 HIS 124 0.900 7.370 85.647 65.973 -99.200 -91.000 HIS 127 0.900 4.282 77.067 67.249 -99.200 -91.000 TYR 151 0.840 22.309 93.333 52.211 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wsfB1 MET 1 HA 0.02 -0.05 0.19 -0.75 4.52 3.93 1wsfB1 MET 1 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 1wsfB1 MET 1 HB3 0.01 -0.11 0.09 -0.04 2.03 1.98 1wsfB1 MET 1 HG2 0.01 -0.01 -0.02 -0.04 2.63 2.57 1wsfB1 MET 1 HG3 0.01 -0.01 -0.03 -0.04 2.56 2.49 1wsfB1 MET 1 HE3 0.02 -0.01 -0.08 -0.04 2.10 1.99 1wsfB1 LEU 2 H 0.02 0.06 0.05 -0.55 8.37 7.95 1wsfB1 LEU 2 HA 0.03 0.05 0.43 -0.75 4.35 4.11 1wsfB1 LEU 2 HB2 0.02 -0.03 -0.07 -0.04 1.64 1.51 1wsfB1 LEU 2 HB3 0.04 0.06 -0.04 -0.04 1.64 1.65 1wsfB1 LEU 2 HG 0.03 0.01 -0.04 -0.04 1.64 1.60 1wsfB1 LEU 2 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 1wsfB1 LEU 2 HD23 0.01 -0.00 -0.17 -0.04 0.89 0.69 1wsfB1 LYS 3 H 0.01 0.18 0.20 -0.55 8.42 8.26 1wsfB1 LYS 3 HA 0.10 0.05 0.46 -0.75 4.32 4.17 1wsfB1 LYS 3 HB2 -0.10 0.05 0.16 -0.04 1.87 1.94 1wsfB1 LYS 3 HB3 -0.22 0.00 -0.08 -0.04 1.79 1.46 1wsfB1 LYS 3 HG2 -0.12 -0.01 0.05 -0.04 1.46 1.33 1wsfB1 LYS 3 HG3 -0.06 0.03 0.09 -0.04 1.46 1.48 1wsfB1 LYS 3 HD2 -0.23 -0.01 -0.00 -0.04 1.69 1.40 1wsfB1 LYS 3 HD3 -0.19 0.04 -0.02 -0.04 1.68 1.47 1wsfB1 LYS 3 HE2 -0.56 -0.00 -0.08 -0.04 2.99 2.30 1wsfB1 LYS 3 HE3 -1.65 -0.03 -0.04 -0.04 2.99 1.23 1wsfB1 GLN 4 H 0.17 0.11 0.24 -0.55 8.47 8.45 1wsfB1 GLN 4 HA 0.02 0.21 0.83 -0.75 4.36 4.67 1wsfB1 GLN 4 HB2 0.07 -0.07 0.23 -0.04 2.15 2.34 1wsfB1 GLN 4 HB3 0.03 -0.03 0.02 -0.04 2.02 1.99 1wsfB1 GLN 4 HG2 0.02 0.10 -0.01 -0.04 2.40 2.46 1wsfB1 GLN 4 HG3 0.02 -0.01 0.04 -0.04 2.39 2.41 1wsfB1 GLN 4 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1wsfB1 GLN 4 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.66 1wsfB1 VAL 5 H -0.03 0.77 0.41 -0.55 8.24 8.84 1wsfB1 VAL 5 HA 0.10 0.24 1.08 -0.75 4.13 4.79 1wsfB1 VAL 5 HB -0.11 0.02 -0.03 -0.04 2.12 1.97 1wsfB1 VAL 5 HG13 -0.03 -0.02 -0.25 -0.04 0.97 0.63 1wsfB1 VAL 5 HG23 -0.04 -0.01 -0.31 -0.04 0.95 0.55 1wsfB1 GLU 6 H 0.02 0.52 0.35 -0.55 8.60 8.94 1wsfB1 GLU 6 HA -0.22 0.21 1.04 -0.75 4.29 4.57 1wsfB1 GLU 6 HB2 0.11 -0.08 0.20 -0.04 2.09 2.28 1wsfB1 GLU 6 HB3 -0.28 0.01 0.06 -0.04 1.99 1.74 1wsfB1 GLU 6 HG2 -0.04 0.05 -0.06 -0.04 2.34 2.25 1wsfB1 GLU 6 HG3 0.04 0.03 -0.00 -0.04 2.34 2.36 1wsfB1 ILE 7 H -0.43 0.61 0.34 -0.55 8.25 8.22 1wsfB1 ILE 7 HA -0.10 0.40 1.20 -0.75 4.18 4.93 1wsfB1 ILE 7 HB -0.27 -0.05 0.03 -0.04 1.89 1.56 1wsfB1 ILE 7 HG12 -0.05 0.07 -0.03 -0.04 1.49 1.44 1wsfB1 ILE 7 HG13 -0.15 -0.07 -0.39 -0.04 1.21 0.56 1wsfB1 ILE 7 HG23 -0.10 -0.01 -0.22 -0.04 0.93 0.56 1wsfB1 ILE 7 HD13 -0.17 0.01 -0.24 -0.04 0.88 0.44 1wsfB1 PHE 8 H 0.17 0.56 0.37 -0.55 8.34 8.89 1wsfB1 PHE 8 HA 0.01 0.22 1.00 -0.75 4.62 5.10 1wsfB1 PHE 8 HB2 0.04 -0.00 0.00 -0.04 3.15 3.15 1wsfB1 PHE 8 HB3 0.04 -0.05 -0.09 -0.04 3.06 2.91 1wsfB1 PHE 8 HD2 0.02 0.06 -0.07 -0.04 7.28 7.25 1wsfB1 PHE 8 HE2 0.02 0.04 -0.09 -0.04 7.38 7.30 1wsfB1 PHE 8 HZ 0.01 0.04 -0.05 -0.04 7.32 7.27 1wsfB1 THR 9 H 0.16 0.47 0.37 -0.55 8.28 8.74 1wsfB1 THR 9 HA 0.15 0.35 1.15 -0.75 4.39 5.28 1wsfB1 THR 9 HB 0.09 -0.06 -0.02 -0.04 4.32 4.29 1wsfB1 THR 9 HG23 0.03 0.03 -0.43 -0.04 1.22 0.81 1wsfB1 ASP 10 H 0.15 0.62 0.39 -0.55 8.40 9.01 1wsfB1 ASP 10 HA 0.16 -0.05 0.69 -0.75 4.63 4.68 1wsfB1 ASP 10 HB2 0.12 0.06 -0.22 -0.04 2.71 2.63 1wsfB1 ASP 10 HB3 0.08 0.05 -0.32 -0.04 2.70 2.47 1wsfB1 GLY 11 H 0.14 0.12 0.19 -0.55 8.43 8.34 1wsfB1 GLY 11 HA2 0.14 0.32 1.00 -0.51 4.01 4.96 1wsfB1 GLY 11 HA3 0.11 -0.09 0.16 -0.51 4.01 3.67 1wsfB1 SER 12 H 0.08 0.55 0.36 -0.55 8.46 8.91 1wsfB1 SER 12 HA 0.07 0.06 0.68 -0.75 4.49 4.54 1wsfB1 SER 12 HB2 0.06 0.06 -0.31 -0.04 3.95 3.72 1wsfB1 SER 12 HB3 0.04 0.05 -0.25 -0.04 3.93 3.74 1wsfB1 CYS 13 H 0.03 0.30 0.15 -0.55 8.50 8.43 1wsfB1 CYS 13 HA 0.01 0.28 0.85 -0.75 4.58 4.96 1wsfB1 CYS 13 HB2 -0.01 -0.12 -0.51 -0.04 2.97 2.29 1wsfB1 CYS 13 HB3 -0.00 0.02 -0.00 -0.04 2.97 2.94 1wsfB1 LEU 14 H 0.00 0.74 0.19 -0.55 8.37 8.75 1wsfB1 LEU 14 HA 0.01 0.08 0.56 -0.75 4.35 4.25 1wsfB1 LEU 14 HB2 0.00 0.05 0.10 -0.04 1.64 1.75 1wsfB1 LEU 14 HB3 0.01 -0.01 0.13 -0.04 1.64 1.73 1wsfB1 LEU 14 HG 0.01 -0.02 -0.08 -0.04 1.64 1.52 1wsfB1 LEU 14 HD13 0.00 0.02 -0.10 -0.04 0.93 0.81 1wsfB1 LEU 14 HD23 0.01 -0.01 -0.07 -0.04 0.89 0.78 1wsfB1 GLY 15 H -0.01 -0.02 -0.39 -0.55 8.43 7.46 1wsfB1 GLY 15 HA2 0.00 0.20 0.67 -0.51 4.01 4.38 1wsfB1 GLY 15 HA3 -0.01 0.09 0.26 -0.51 4.01 3.85 1wsfB1 ASN 16 H -0.01 0.64 -0.11 -0.55 8.53 8.50 1wsfB1 ASN 16 HA -0.04 -0.08 0.40 -0.75 4.76 4.29 1wsfB1 ASN 16 HB2 -0.01 0.22 0.24 -0.04 2.88 3.30 1wsfB1 ASN 16 HB3 0.00 0.02 -0.07 -0.04 2.79 2.71 1wsfB1 ASN 16 HD21 0.02 -0.07 0.04 -0.04 7.03 6.98 1wsfB1 ASN 16 HD22 0.01 0.06 0.09 -0.04 7.74 7.86 1wsfB1 PRO 17 HA -0.11 0.19 0.39 -0.51 4.44 4.40 1wsfB1 PRO 17 HB2 -0.16 -0.03 0.00 -0.04 2.28 2.05 1wsfB1 PRO 17 HB3 -0.27 -0.02 -0.03 -0.04 2.02 1.66 1wsfB1 PRO 17 HG2 0.04 0.05 -0.01 -0.04 2.03 2.07 1wsfB1 PRO 17 HG3 0.18 0.02 0.00 -0.04 2.03 2.19 1wsfB1 PRO 17 HD2 0.06 0.15 0.39 -0.04 3.68 4.24 1wsfB1 PRO 17 HD3 0.13 0.11 0.10 -0.04 3.65 3.94 1wsfB1 GLY 18 H -0.11 0.44 0.36 -0.55 8.43 8.57 1wsfB1 GLY 18 HA2 -0.02 0.17 0.43 -0.51 4.01 4.08 1wsfB1 GLY 18 HA3 -0.02 0.01 0.42 -0.51 4.01 3.91 1wsfB1 PRO 19 HA 0.01 0.28 0.46 -0.51 4.44 4.69 1wsfB1 PRO 19 HB2 0.00 -0.02 0.10 -0.04 2.28 2.32 1wsfB1 PRO 19 HB3 0.00 0.12 0.17 -0.04 2.02 2.27 1wsfB1 PRO 19 HG2 0.00 0.03 0.14 -0.04 2.03 2.16 1wsfB1 PRO 19 HG3 0.00 0.23 0.22 -0.04 2.03 2.44 1wsfB1 PRO 19 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 1wsfB1 PRO 19 HD3 -0.00 0.10 0.27 -0.04 3.65 3.98 1wsfB1 GLY 20 H 0.06 0.54 0.37 -0.55 8.43 8.86 1wsfB1 GLY 20 HA2 0.03 0.08 0.74 -0.51 4.01 4.35 1wsfB1 GLY 20 HA3 0.03 -0.06 0.39 -0.51 4.01 3.86 1wsfB1 GLY 21 H 0.06 0.63 0.45 -0.55 8.43 9.03 1wsfB1 GLY 21 HA2 0.11 0.20 0.94 -0.51 4.01 4.74 1wsfB1 GLY 21 HA3 0.01 0.12 0.42 -0.51 4.01 4.04 1wsfB1 TYR 22 H -0.23 0.44 0.41 -0.55 8.29 8.36 1wsfB1 TYR 22 HA 0.07 0.20 1.11 -0.75 4.56 5.18 1wsfB1 TYR 22 HB2 0.06 0.00 0.14 -0.04 3.06 3.22 1wsfB1 TYR 22 HB3 0.06 -0.06 0.03 -0.04 2.98 2.98 1wsfB1 TYR 22 HD2 0.13 0.01 -0.34 -0.04 7.15 6.91 1wsfB1 TYR 22 HE2 0.22 -0.00 -0.24 -0.04 6.85 6.79 1wsfB1 GLY 23 H 0.23 0.61 0.36 -0.55 8.43 9.08 1wsfB1 GLY 23 HA2 0.18 0.31 0.97 -0.51 4.01 4.95 1wsfB1 GLY 23 HA3 0.11 0.14 0.43 -0.51 4.01 4.18 1wsfB1 ALA 24 H 0.27 0.62 0.38 -0.55 8.40 9.12 1wsfB1 ALA 24 HA 0.19 0.28 1.03 -0.75 4.34 5.09 1wsfB1 ALA 24 HB3 0.18 -0.02 -0.04 -0.04 1.41 1.48 1wsfB1 ILE 25 H 0.22 0.55 0.38 -0.55 8.25 8.85 1wsfB1 ILE 25 HA 0.18 0.35 1.03 -0.75 4.18 4.98 1wsfB1 ILE 25 HB 0.26 -0.13 0.05 -0.04 1.89 2.04 1wsfB1 ILE 25 HG12 0.07 0.10 -0.11 -0.04 1.49 1.51 1wsfB1 ILE 25 HG13 0.13 -0.14 -0.59 -0.04 1.21 0.57 1wsfB1 ILE 25 HG23 0.09 0.02 -0.13 -0.04 0.93 0.87 1wsfB1 ILE 25 HD13 -0.01 -0.01 -0.11 -0.04 0.88 0.71 1wsfB1 LEU 26 H 0.16 0.59 0.38 -0.55 8.37 8.96 1wsfB1 LEU 26 HA 0.10 0.27 1.02 -0.75 4.35 4.99 1wsfB1 LEU 26 HB2 0.22 -0.02 0.17 -0.04 1.64 1.97 1wsfB1 LEU 26 HB3 0.11 -0.03 -0.06 -0.04 1.64 1.62 1wsfB1 LEU 26 HG 0.02 0.01 -0.10 -0.04 1.64 1.53 1wsfB1 LEU 26 HD13 0.17 0.02 -0.24 -0.04 0.93 0.83 1wsfB1 LEU 26 HD23 0.16 0.05 -0.12 -0.04 0.89 0.94 1wsfB1 ARG 27 H 0.10 0.71 0.32 -0.55 8.46 9.05 1wsfB1 ARG 27 HA 0.11 0.15 0.96 -0.75 4.34 4.80 1wsfB1 ARG 27 HB2 0.28 0.02 -0.06 -0.04 1.90 2.10 1wsfB1 ARG 27 HB3 0.15 -0.07 0.08 -0.04 1.80 1.93 1wsfB1 ARG 27 HG2 0.07 0.07 -0.26 -0.04 1.67 1.51 1wsfB1 ARG 27 HG3 0.09 0.02 -0.13 -0.04 1.67 1.61 1wsfB1 ARG 27 HD2 0.05 -0.14 -0.17 -0.04 3.22 2.93 1wsfB1 ARG 27 HD3 0.03 0.10 -0.10 -0.04 3.22 3.21 1wsfB1 TYR 28 H 0.14 0.18 0.02 -0.55 8.29 8.08 1wsfB1 TYR 28 HA 0.01 0.28 1.05 -0.75 4.56 5.15 1wsfB1 TYR 28 HB2 0.00 0.04 -0.08 -0.04 3.06 2.98 1wsfB1 TYR 28 HB3 0.01 -0.04 0.09 -0.04 2.98 3.00 1wsfB1 TYR 28 HD2 -0.00 0.13 0.03 -0.04 7.15 7.27 1wsfB1 TYR 28 HE2 -0.00 -0.03 0.03 -0.04 6.85 6.81 1wsfB1 ARG 29 H -0.38 0.27 0.15 -0.55 8.46 7.95 1wsfB1 ARG 29 HA -0.25 0.06 0.35 -0.75 4.34 3.74 1wsfB1 ARG 29 HB2 -0.57 0.06 -0.08 -0.04 1.90 1.28 1wsfB1 ARG 29 HB3 -0.27 0.04 0.24 -0.04 1.80 1.77 1wsfB1 ARG 29 HG2 -0.38 0.03 0.10 -0.04 1.67 1.38 1wsfB1 ARG 29 HG3 -1.47 -0.02 0.04 -0.04 1.67 0.17 1wsfB1 ARG 29 HD2 -0.35 0.00 -0.00 -0.04 3.22 2.83 1wsfB1 ARG 29 HD3 -0.19 0.01 0.04 -0.04 3.22 3.04 1wsfB1 GLY 30 H -0.06 0.03 -0.38 -0.55 8.43 7.47 1wsfB1 GLY 30 HA2 -0.02 -0.03 0.26 -0.51 4.01 3.71 1wsfB1 GLY 30 HA3 -0.04 0.12 0.50 -0.51 4.01 4.08 1wsfB1 ARG 31 H -0.03 0.59 -0.48 -0.55 8.46 7.99 1wsfB1 ARG 31 HA 0.00 0.07 0.42 -0.75 4.34 4.08 1wsfB1 ARG 31 HB2 0.09 -0.15 0.28 -0.04 1.90 2.07 1wsfB1 ARG 31 HB3 0.04 0.01 0.17 -0.04 1.80 1.99 1wsfB1 ARG 31 HG2 -0.02 0.09 0.06 -0.04 1.67 1.76 1wsfB1 ARG 31 HG3 0.09 -0.04 0.06 -0.04 1.67 1.75 1wsfB1 ARG 31 HD2 0.03 -0.01 0.03 -0.04 3.22 3.22 1wsfB1 ARG 31 HD3 0.04 -0.03 0.03 -0.04 3.22 3.23 1wsfB1 GLU 32 H 0.06 0.04 0.11 -0.55 8.60 8.26 1wsfB1 GLU 32 HA 0.06 0.32 0.66 -0.75 4.29 4.58 1wsfB1 GLU 32 HB2 0.04 -0.14 0.10 -0.04 2.09 2.05 1wsfB1 GLU 32 HB3 0.01 0.69 0.94 -0.04 1.99 3.59 1wsfB1 GLU 32 HG2 -0.01 -0.07 -0.33 -0.04 2.34 1.88 1wsfB1 GLU 32 HG3 0.02 0.03 -0.20 -0.04 2.34 2.15 1wsfB1 LYS 33 H 0.03 0.40 0.39 -0.55 8.42 8.70 1wsfB1 LYS 33 HA -0.13 0.17 0.92 -0.75 4.32 4.53 1wsfB1 LYS 33 HB2 -0.00 -0.07 0.12 -0.04 1.87 1.88 1wsfB1 LYS 33 HB3 -0.41 0.11 0.05 -0.04 1.79 1.50 1wsfB1 LYS 33 HG2 -0.06 0.06 0.01 -0.04 1.46 1.43 1wsfB1 LYS 33 HG3 0.01 -0.12 -0.17 -0.04 1.46 1.14 1wsfB1 LYS 33 HD2 0.13 -0.01 -0.03 -0.04 1.69 1.74 1wsfB1 LYS 33 HD3 0.06 0.05 -0.00 -0.04 1.68 1.74 1wsfB1 LYS 33 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 1wsfB1 LYS 33 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.89 1wsfB1 THR 34 H -0.30 0.17 0.21 -0.55 8.28 7.81 1wsfB1 THR 34 HA -0.08 0.27 1.12 -0.75 4.39 4.94 1wsfB1 THR 34 HB -0.12 -0.01 0.09 -0.04 4.32 4.23 1wsfB1 THR 34 HG23 -0.02 0.01 -0.03 -0.04 1.22 1.14 1wsfB1 PHE 35 H 0.14 0.51 0.37 -0.55 8.34 8.80 1wsfB1 PHE 35 HA 0.08 0.15 0.74 -0.75 4.62 4.83 1wsfB1 PHE 35 HB2 0.17 -0.09 -0.03 -0.04 3.15 3.15 1wsfB1 PHE 35 HB3 0.24 -0.02 -0.05 -0.04 3.06 3.19 1wsfB1 PHE 35 HD2 0.07 -0.04 -0.21 -0.04 7.28 7.06 1wsfB1 PHE 35 HE2 0.03 -0.03 -0.11 -0.04 7.38 7.23 1wsfB1 PHE 35 HZ 0.01 0.02 -0.07 -0.04 7.32 7.25 1wsfB1 SER 36 H 0.15 0.32 0.18 -0.55 8.46 8.56 1wsfB1 SER 36 HA -0.22 0.21 0.52 -0.75 4.49 4.25 1wsfB1 SER 36 HB2 -0.10 0.10 0.12 -0.04 3.95 4.03 1wsfB1 SER 36 HB3 0.01 0.04 -0.05 -0.04 3.93 3.88 1wsfB1 ALA 37 H -0.74 0.34 0.31 -0.55 8.40 7.77 1wsfB1 ALA 37 HA -0.24 0.13 0.56 -0.75 4.34 4.05 1wsfB1 ALA 37 HB3 -0.26 0.02 -0.03 -0.04 1.41 1.10 1wsfB1 GLY 38 H -0.27 0.21 0.23 -0.55 8.43 8.06 1wsfB1 GLY 38 HA2 -0.01 0.29 1.12 -0.51 4.01 4.90 1wsfB1 GLY 38 HA3 -0.10 0.32 0.12 -0.51 4.01 3.84 1wsfB1 TYR 39 H 0.22 0.66 0.31 -0.55 8.29 8.92 1wsfB1 TYR 39 HA -0.01 0.38 1.04 -0.75 4.56 5.22 1wsfB1 TYR 39 HB2 -0.01 -0.05 -0.08 -0.04 3.06 2.87 1wsfB1 TYR 39 HB3 -0.00 -0.13 -0.18 -0.04 2.98 2.63 1wsfB1 TYR 39 HD2 0.02 0.03 -0.60 -0.04 7.15 6.56 1wsfB1 TYR 39 HE2 0.11 0.05 -0.18 -0.04 6.85 6.79 1wsfB1 THR 40 H 0.05 0.65 0.32 -0.55 8.28 8.76 1wsfB1 THR 40 HA 0.02 0.11 0.35 -0.75 4.39 4.12 1wsfB1 THR 40 HB 0.02 0.02 0.00 -0.04 4.32 4.32 1wsfB1 THR 40 HG23 -0.00 0.06 -0.08 -0.04 1.22 1.16 1wsfB1 ARG 41 H 0.06 0.04 -0.17 -0.55 8.46 7.83 1wsfB1 ARG 41 HA -0.03 0.12 0.54 -0.75 4.34 4.21 1wsfB1 ARG 41 HB2 0.02 0.07 -0.23 -0.04 1.90 1.73 1wsfB1 ARG 41 HB3 0.04 -0.06 0.07 -0.04 1.80 1.80 1wsfB1 ARG 41 HG2 0.10 -0.00 -0.11 -0.04 1.67 1.62 1wsfB1 ARG 41 HG3 -0.07 -0.05 -0.18 -0.04 1.67 1.33 1wsfB1 ARG 41 HD2 0.00 0.02 -0.11 -0.04 3.22 3.09 1wsfB1 ARG 41 HD3 0.03 0.03 -0.09 -0.04 3.22 3.15 1wsfB1 THR 42 H -0.15 0.54 0.31 -0.55 8.28 8.43 1wsfB1 THR 42 HA -0.64 0.08 0.45 -0.75 4.39 3.52 1wsfB1 THR 42 HB -0.12 0.10 -0.21 -0.04 4.32 4.04 1wsfB1 THR 42 HG23 -0.04 0.04 -0.24 -0.04 1.22 0.94 1wsfB1 THR 43 H -0.23 0.13 0.16 -0.55 8.28 7.80 1wsfB1 THR 43 HA -0.12 0.32 0.91 -0.75 4.39 4.75 1wsfB1 THR 43 HB -0.07 0.03 0.15 -0.04 4.32 4.39 1wsfB1 THR 43 HG23 -0.18 0.05 -0.16 -0.04 1.22 0.89 1wsfB1 ASN 44 H -0.04 0.32 0.12 -0.55 8.53 8.38 1wsfB1 ASN 44 HA 0.01 0.13 0.26 -0.75 4.76 4.41 1wsfB1 ASN 44 HB2 0.01 0.17 0.10 -0.04 2.88 3.12 1wsfB1 ASN 44 HB3 -0.01 -0.02 0.13 -0.04 2.79 2.85 1wsfB1 ASN 44 HD21 0.08 0.13 -0.21 -0.04 7.03 7.00 1wsfB1 ASN 44 HD22 0.05 -0.08 -0.28 -0.04 7.74 7.40 1wsfB1 ASN 45 H -0.08 0.17 -0.09 -0.55 8.53 7.98 1wsfB1 ASN 45 HA -0.01 0.03 0.31 -0.75 4.76 4.34 1wsfB1 ASN 45 HB2 -0.21 -0.02 0.04 -0.04 2.88 2.65 1wsfB1 ASN 45 HB3 -0.47 0.08 -0.08 -0.04 2.79 2.27 1wsfB1 ASN 45 HD21 -0.40 0.07 0.01 -0.04 7.03 6.67 1wsfB1 ASN 45 HD22 -0.48 0.04 -0.01 -0.04 7.74 7.25 1wsfB1 ARG 46 H -0.06 0.10 -0.38 -0.55 8.46 7.57 1wsfB1 ARG 46 HA -0.05 0.07 0.45 -0.75 4.34 4.06 1wsfB1 ARG 46 HB2 -0.09 0.01 0.10 -0.04 1.90 1.88 1wsfB1 ARG 46 HB3 -0.09 0.05 0.01 -0.04 1.80 1.73 1wsfB1 ARG 46 HG2 0.01 0.02 -0.01 -0.04 1.67 1.65 1wsfB1 ARG 46 HG3 0.02 -0.07 -0.03 -0.04 1.67 1.55 1wsfB1 ARG 46 HD2 0.23 0.03 -0.00 -0.04 3.22 3.44 1wsfB1 ARG 46 HD3 0.07 -0.04 0.02 -0.04 3.22 3.23 1wsfB1 MET 47 H -0.02 0.39 -0.21 -0.55 8.47 8.08 1wsfB1 MET 47 HA 0.03 0.06 0.43 -0.75 4.52 4.29 1wsfB1 MET 47 HB2 0.05 0.03 0.21 -0.04 2.15 2.39 1wsfB1 MET 47 HB3 0.11 0.15 0.13 -0.04 2.03 2.39 1wsfB1 MET 47 HG2 -0.02 0.07 -0.02 -0.04 2.63 2.61 1wsfB1 MET 47 HG3 0.05 0.15 0.05 -0.04 2.56 2.77 1wsfB1 MET 47 HE3 0.18 0.03 -0.33 -0.04 2.10 1.94 1wsfB1 GLU 48 H 0.04 0.57 -0.14 -0.55 8.60 8.52 1wsfB1 GLU 48 HA 0.10 0.04 0.29 -0.75 4.29 3.96 1wsfB1 GLU 48 HB2 0.13 0.10 0.06 -0.04 2.09 2.34 1wsfB1 GLU 48 HB3 0.15 -0.09 0.04 -0.04 1.99 2.04 1wsfB1 GLU 48 HG2 0.12 -0.09 0.04 -0.04 2.34 2.37 1wsfB1 GLU 48 HG3 0.08 0.34 -0.05 -0.04 2.34 2.67 1wsfB1 LEU 49 H -0.03 0.32 -0.32 -0.55 8.37 7.80 1wsfB1 LEU 49 HA -0.09 0.09 0.60 -0.75 4.35 4.19 1wsfB1 LEU 49 HB2 -0.19 0.04 0.12 -0.04 1.64 1.58 1wsfB1 LEU 49 HB3 -0.31 0.02 -0.08 -0.04 1.64 1.23 1wsfB1 LEU 49 HG -0.14 0.02 -0.05 -0.04 1.64 1.43 1wsfB1 LEU 49 HD13 -0.46 -0.03 -0.11 -0.04 0.93 0.29 1wsfB1 LEU 49 HD23 -1.31 0.01 -0.09 -0.04 0.89 -0.54 1wsfB1 MET 50 H -0.10 0.55 -0.06 -0.55 8.47 8.31 1wsfB1 MET 50 HA -0.18 0.01 0.29 -0.75 4.52 3.88 1wsfB1 MET 50 HB2 -0.15 0.06 0.11 -0.04 2.15 2.13 1wsfB1 MET 50 HB3 -0.11 0.07 0.09 -0.04 2.03 2.04 1wsfB1 MET 50 HG2 -0.04 -0.00 -0.09 -0.04 2.63 2.46 1wsfB1 MET 50 HG3 -0.53 -0.00 -0.15 -0.04 2.56 1.83 1wsfB1 MET 50 HE3 -0.13 -0.01 -0.06 -0.04 2.10 1.87 1wsfB1 ALA 51 H -0.08 0.47 -0.35 -0.55 8.40 7.88 1wsfB1 ALA 51 HA -0.37 0.02 0.24 -0.75 4.34 3.48 1wsfB1 ALA 51 HB3 0.09 0.04 0.02 -0.04 1.41 1.52 1wsfB1 ALA 52 H -0.03 0.25 -0.34 -0.55 8.40 7.73 1wsfB1 ALA 52 HA -0.04 0.02 0.27 -0.75 4.34 3.84 1wsfB1 ALA 52 HB3 0.09 0.03 0.03 -0.04 1.41 1.51 1wsfB1 ILE 53 H -0.11 0.49 -0.20 -0.55 8.25 7.88 1wsfB1 ILE 53 HA -0.06 0.04 0.31 -0.75 4.18 3.72 1wsfB1 ILE 53 HB -0.15 0.03 0.10 -0.04 1.89 1.82 1wsfB1 ILE 53 HG12 -0.03 0.03 -0.24 -0.04 1.49 1.20 1wsfB1 ILE 53 HG13 -0.06 0.01 -0.07 -0.04 1.21 1.06 1wsfB1 ILE 53 HG23 -0.09 0.01 -0.26 -0.04 0.93 0.54 1wsfB1 ILE 53 HD13 -0.10 0.02 -0.12 -0.04 0.88 0.64 1wsfB1 VAL 54 H -0.28 0.63 -0.09 -0.55 8.24 7.95 1wsfB1 VAL 54 HA -0.23 0.01 0.28 -0.75 4.13 3.44 1wsfB1 VAL 54 HB -0.44 0.09 0.02 -0.04 2.12 1.75 1wsfB1 VAL 54 HG13 -0.32 -0.01 -0.18 -0.04 0.97 0.42 1wsfB1 VAL 54 HG23 -0.44 0.03 -0.03 -0.04 0.95 0.47 1wsfB1 ALA 55 H -0.25 0.42 -0.38 -0.55 8.40 7.65 1wsfB1 ALA 55 HA -0.50 0.02 0.31 -0.75 4.34 3.42 1wsfB1 ALA 55 HB3 -0.11 0.00 -0.01 -0.04 1.41 1.25 1wsfB1 LEU 56 H -0.14 0.57 -0.03 -0.55 8.37 8.22 1wsfB1 LEU 56 HA -0.16 -0.03 0.30 -0.75 4.35 3.71 1wsfB1 LEU 56 HB2 -0.04 0.04 0.10 -0.04 1.64 1.70 1wsfB1 LEU 56 HB3 0.04 0.13 -0.01 -0.04 1.64 1.75 1wsfB1 LEU 56 HG -0.12 0.05 0.01 -0.04 1.64 1.54 1wsfB1 LEU 56 HD13 -0.00 -0.02 -0.26 -0.04 0.93 0.61 1wsfB1 LEU 56 HD23 -0.17 -0.01 -0.07 -0.04 0.89 0.60 1wsfB1 GLU 57 H -0.11 0.59 -0.21 -0.55 8.60 8.33 1wsfB1 GLU 57 HA 0.00 0.09 0.45 -0.75 4.29 4.08 1wsfB1 GLU 57 HB2 -0.09 0.02 -0.03 -0.04 2.09 1.95 1wsfB1 GLU 57 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.88 1wsfB1 GLU 57 HG2 -0.02 -0.03 -0.03 -0.04 2.34 2.22 1wsfB1 GLU 57 HG3 -0.07 0.37 -0.02 -0.04 2.34 2.58 1wsfB1 ALA 58 H -0.18 0.39 -0.37 -0.55 8.40 7.70 1wsfB1 ALA 58 HA -0.03 -0.03 0.36 -0.75 4.34 3.89 1wsfB1 ALA 58 HB3 -0.14 0.03 0.08 -0.04 1.41 1.33 1wsfB1 LEU 59 H -0.04 0.34 -0.61 -0.55 8.37 7.51 1wsfB1 LEU 59 HA -0.03 -0.05 0.56 -0.75 4.35 4.08 1wsfB1 LEU 59 HB2 0.03 0.26 0.12 -0.04 1.64 2.01 1wsfB1 LEU 59 HB3 -0.00 0.00 0.01 -0.04 1.64 1.61 1wsfB1 LEU 59 HG -0.17 0.10 -0.06 -0.04 1.64 1.48 1wsfB1 LEU 59 HD13 -0.64 -0.02 -0.08 -0.04 0.93 0.15 1wsfB1 LEU 59 HD23 -0.11 -0.03 -0.12 -0.04 0.89 0.60 1wsfB1 LYS 60 H -0.02 0.09 0.09 -0.55 8.42 8.04 1wsfB1 LYS 60 HA -0.02 0.23 0.78 -0.75 4.32 4.55 1wsfB1 LYS 60 HB2 -0.03 -0.05 0.21 -0.04 1.87 1.96 1wsfB1 LYS 60 HB3 -0.01 0.06 -0.00 -0.04 1.79 1.80 1wsfB1 LYS 60 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.41 1wsfB1 LYS 60 HG3 -0.02 -0.05 0.03 -0.04 1.46 1.38 1wsfB1 LYS 60 HD2 0.01 0.21 -0.00 -0.04 1.69 1.87 1wsfB1 LYS 60 HD3 -0.00 -0.04 0.04 -0.04 1.68 1.63 1wsfB1 LYS 60 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 1wsfB1 LYS 60 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.91 1wsfB1 GLU 61 H 0.04 0.29 -0.29 -0.55 8.60 8.09 1wsfB1 GLU 61 HA -0.15 0.03 0.46 -0.75 4.29 3.87 1wsfB1 GLU 61 HB2 -0.06 0.10 0.12 -0.04 2.09 2.21 1wsfB1 GLU 61 HB3 -0.06 -0.14 -0.32 -0.04 1.99 1.43 1wsfB1 GLU 61 HG2 -0.01 0.25 -0.51 -0.04 2.34 2.03 1wsfB1 GLU 61 HG3 -0.03 -0.06 0.04 -0.04 2.34 2.25 1wsfB1 HIS 62 H -0.26 0.08 0.14 -0.55 8.41 7.82 1wsfB1 HIS 62 HA 0.05 0.26 0.52 -0.75 4.63 4.70 1wsfB1 HIS 62 HB2 0.00 -0.09 0.15 -0.04 3.26 3.28 1wsfB1 HIS 62 HB3 0.00 0.01 0.06 -0.04 3.20 3.24 1wsfB1 HIS 62 HD2 -0.02 -0.05 0.05 -0.04 6.97 6.91 1wsfB1 HIS 62 HE1 -0.06 -0.01 0.02 -0.04 7.75 7.66 1wsfB1 CYS 63 H 0.49 0.23 0.33 -0.55 8.50 8.99 1wsfB1 CYS 63 HA 0.04 0.08 0.82 -0.75 4.58 4.77 1wsfB1 CYS 63 HB2 -0.18 -0.06 -0.08 -0.04 2.97 2.61 1wsfB1 CYS 63 HB3 -0.08 0.14 -0.03 -0.04 2.97 2.96 1wsfB1 GLU 64 H -0.01 0.76 0.20 -0.55 8.60 9.00 1wsfB1 GLU 64 HA -0.03 0.16 0.86 -0.75 4.29 4.53 1wsfB1 GLU 64 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.05 1wsfB1 GLU 64 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.05 1wsfB1 GLU 64 HG2 -0.06 -0.01 -0.18 -0.04 2.34 2.05 1wsfB1 GLU 64 HG3 -0.04 0.05 0.04 -0.04 2.34 2.35 1wsfB1 VAL 65 H -0.12 0.60 0.17 -0.55 8.24 8.35 1wsfB1 VAL 65 HA -0.17 0.30 1.09 -0.75 4.13 4.59 1wsfB1 VAL 65 HB -0.27 -0.07 -0.01 -0.04 2.12 1.72 1wsfB1 VAL 65 HG13 -0.31 -0.02 -0.26 -0.04 0.97 0.34 1wsfB1 VAL 65 HG23 -0.32 0.04 -0.28 -0.04 0.95 0.34 1wsfB1 ILE 66 H -0.21 0.60 0.33 -0.55 8.25 8.42 1wsfB1 ILE 66 HA -0.26 0.31 1.00 -0.75 4.18 4.48 1wsfB1 ILE 66 HB -0.13 0.02 0.05 -0.04 1.89 1.79 1wsfB1 ILE 66 HG12 -0.12 -0.04 -0.01 -0.04 1.49 1.28 1wsfB1 ILE 66 HG13 -0.23 -0.09 -0.13 -0.04 1.21 0.72 1wsfB1 ILE 66 HG23 -0.16 0.01 0.21 -0.04 0.93 0.95 1wsfB1 ILE 66 HD13 -0.16 0.12 -0.09 -0.04 0.88 0.71 1wsfB1 LEU 67 H -0.51 0.38 0.09 -0.55 8.37 7.79 1wsfB1 LEU 67 HA -0.39 0.24 1.06 -0.75 4.35 4.51 1wsfB1 LEU 67 HB2 -0.71 -0.00 -0.06 -0.04 1.64 0.83 1wsfB1 LEU 67 HB3 -1.10 -0.08 0.08 -0.04 1.64 0.49 1wsfB1 LEU 67 HG -0.30 0.04 -0.08 -0.04 1.64 1.26 1wsfB1 LEU 67 HD13 -0.58 -0.00 -0.10 -0.04 0.93 0.21 1wsfB1 LEU 67 HD23 -0.02 -0.00 -0.37 -0.04 0.89 0.45 1wsfB1 SER 68 H -0.35 0.83 0.49 -0.55 8.46 8.88 1wsfB1 SER 68 HA -0.10 0.37 0.94 -0.75 4.49 4.94 1wsfB1 SER 68 HB2 -0.23 0.01 0.11 -0.04 3.95 3.80 1wsfB1 SER 68 HB3 -0.16 -0.07 0.29 -0.04 3.93 3.94 1wsfB1 THR 69 H 0.11 0.54 0.44 -0.55 8.28 8.82 1wsfB1 THR 69 HA 0.17 0.26 0.85 -0.75 4.39 4.92 1wsfB1 THR 69 HB 0.27 0.12 -0.18 -0.04 4.32 4.49 1wsfB1 THR 69 HG23 0.51 0.02 -0.10 -0.04 1.22 1.61 1wsfB1 ASP 70 H 0.19 0.21 0.20 -0.55 8.40 8.45 1wsfB1 ASP 70 HA 0.17 0.40 0.81 -0.75 4.63 5.24 1wsfB1 ASP 70 HB2 0.08 -0.12 0.06 -0.04 2.71 2.69 1wsfB1 ASP 70 HB3 0.14 0.09 -0.12 -0.04 2.70 2.76 1wsfB1 SER 71 H 0.23 0.08 -0.09 -0.55 8.46 8.13 1wsfB1 SER 71 HA 0.15 0.09 0.61 -0.75 4.49 4.58 1wsfB1 SER 71 HB2 0.18 0.08 0.11 -0.04 3.95 4.28 1wsfB1 SER 71 HB3 0.23 0.09 0.13 -0.04 3.93 4.34 1wsfB1 GLN 72 H 0.10 0.23 0.27 -0.55 8.47 8.53 1wsfB1 GLN 72 HA -0.07 0.19 0.45 -0.75 4.36 4.18 1wsfB1 GLN 72 HB2 0.05 0.06 0.19 -0.04 2.15 2.41 1wsfB1 GLN 72 HB3 0.07 -0.01 0.02 -0.04 2.02 2.06 1wsfB1 GLN 72 HG2 -0.04 0.07 0.05 -0.04 2.40 2.45 1wsfB1 GLN 72 HG3 0.00 0.04 0.04 -0.04 2.39 2.43 1wsfB1 GLN 72 HE21 -0.16 0.02 -0.00 -0.04 6.97 6.79 1wsfB1 GLN 72 HE22 -0.15 0.06 0.02 -0.04 7.69 7.57 1wsfB1 TYR 73 H 0.25 0.01 -0.11 -0.55 8.29 7.89 1wsfB1 TYR 73 HA 0.19 0.17 0.41 -0.75 4.56 4.58 1wsfB1 TYR 73 HB2 0.18 0.04 0.07 -0.04 3.06 3.31 1wsfB1 TYR 73 HB3 0.17 -0.07 0.06 -0.04 2.98 3.10 1wsfB1 TYR 73 HD2 0.28 0.03 -0.06 -0.04 7.15 7.36 1wsfB1 TYR 73 HE2 0.29 0.04 -0.09 -0.04 6.85 7.04 1wsfB1 VAL 74 H 0.22 0.05 -0.23 -0.55 8.24 7.72 1wsfB1 VAL 74 HA 0.40 0.07 0.39 -0.75 4.13 4.24 1wsfB1 VAL 74 HB 0.22 0.05 0.01 -0.04 2.12 2.36 1wsfB1 VAL 74 HG13 0.16 0.03 -0.13 -0.04 0.97 0.99 1wsfB1 VAL 74 HG23 0.10 0.01 -0.11 -0.04 0.95 0.91 1wsfB1 ARG 75 H -0.21 0.32 -0.40 -0.55 8.46 7.62 1wsfB1 ARG 75 HA -1.97 0.06 0.32 -0.75 4.34 1.99 1wsfB1 ARG 75 HB2 -0.92 0.08 0.06 -0.04 1.90 1.08 1wsfB1 ARG 75 HB3 -0.58 0.09 0.10 -0.04 1.80 1.36 1wsfB1 ARG 75 HG2 -1.00 0.01 -0.23 -0.04 1.67 0.41 1wsfB1 ARG 75 HG3 -2.70 -0.01 -0.00 -0.04 1.67 -1.09 1wsfB1 ARG 75 HD2 -0.67 0.01 -0.03 -0.04 3.22 2.49 1wsfB1 ARG 75 HD3 -0.49 -0.01 -0.03 -0.04 3.22 2.65 1wsfB1 GLN 76 H -0.41 0.40 -0.26 -0.55 8.47 7.65 1wsfB1 GLN 76 HA -0.76 0.10 0.35 -0.75 4.36 3.29 1wsfB1 GLN 76 HB2 -0.34 0.05 0.15 -0.04 2.15 1.96 1wsfB1 GLN 76 HB3 -1.26 -0.05 -0.04 -0.04 2.02 0.64 1wsfB1 GLN 76 HG2 -0.35 0.01 0.00 -0.04 2.40 2.02 1wsfB1 GLN 76 HG3 -0.23 0.18 0.08 -0.04 2.39 2.37 1wsfB1 GLN 76 HE21 0.22 -0.01 -0.02 -0.04 6.97 7.11 1wsfB1 GLN 76 HE22 -0.02 0.02 -0.02 -0.04 7.69 7.64 1wsfB1 GLY 77 H -0.45 0.45 -0.23 -0.55 8.43 7.66 1wsfB1 GLY 77 HA2 -1.07 -0.04 0.44 -0.51 4.01 2.83 1wsfB1 GLY 77 HA3 -0.90 0.06 0.31 -0.51 4.01 2.97 1wsfB1 ILE 78 H -0.25 0.70 0.01 -0.55 8.25 8.17 1wsfB1 ILE 78 HA -0.11 -0.02 0.38 -0.75 4.18 3.67 1wsfB1 ILE 78 HB -0.37 0.10 0.08 -0.04 1.89 1.66 1wsfB1 ILE 78 HG12 0.06 0.05 0.07 -0.04 1.49 1.63 1wsfB1 ILE 78 HG13 -0.63 -0.01 -0.03 -0.04 1.21 0.49 1wsfB1 ILE 78 HG23 -0.24 0.00 -0.09 -0.04 0.93 0.56 1wsfB1 ILE 78 HD13 0.39 -0.02 -0.04 -0.04 0.88 1.18 1wsfB1 THR 79 H -0.60 0.34 -0.50 -0.55 8.28 6.98 1wsfB1 THR 79 HA -0.29 0.22 1.01 -0.75 4.39 4.58 1wsfB1 THR 79 HB -0.29 -0.04 0.17 -0.04 4.32 4.12 1wsfB1 THR 79 HG23 -0.28 -0.01 -0.08 -0.04 1.22 0.80 1wsfB1 GLN 80 H -0.81 0.10 -0.09 -0.55 8.47 7.13 1wsfB1 GLN 80 HA -0.47 0.18 0.87 -0.75 4.36 4.19 1wsfB1 GLN 80 HB2 -1.92 0.22 0.13 -0.04 2.15 0.54 1wsfB1 GLN 80 HB3 -0.91 -0.08 0.01 -0.04 2.02 0.99 1wsfB1 GLN 80 HG2 -0.40 0.04 0.04 -0.04 2.40 2.04 1wsfB1 GLN 80 HG3 -0.62 -0.02 -0.36 -0.04 2.39 1.35 1wsfB1 GLN 80 HE21 -0.02 -0.04 -0.02 -0.04 6.97 6.85 1wsfB1 GLN 80 HE22 -0.11 0.01 -0.01 -0.04 7.69 7.53 1wsfB1 TRP 81 H -1.12 0.28 0.32 -0.55 7.97 6.90 1wsfB1 TRP 81 HA -0.76 0.25 1.11 -0.75 4.62 4.47 1wsfB1 TRP 81 HB2 -2.59 0.00 -0.02 -0.04 3.23 0.58 1wsfB1 TRP 81 HB3 -1.75 -0.02 0.05 -0.04 3.23 1.48 1wsfB1 TRP 81 HD1 -0.33 0.13 -0.25 -0.04 7.22 6.73 1wsfB1 TRP 81 HE1 -0.16 0.03 -0.08 -0.04 10.20 9.95 1wsfB1 TRP 81 HE3 -0.91 -0.02 -0.05 -0.04 7.59 6.57 1wsfB1 TRP 81 HZ2 -0.07 0.02 -0.06 -0.04 7.44 7.29 1wsfB1 TRP 81 HZ3 -0.28 -0.02 -0.06 -0.04 7.13 6.73 1wsfB1 TRP 81 HH2 0.03 -0.03 -0.05 -0.04 7.19 7.10 1wsfB1 ILE 82 H -0.71 0.56 0.20 -0.55 8.25 7.74 1wsfB1 ILE 82 HA -0.36 0.00 0.31 -0.75 4.18 3.38 1wsfB1 ILE 82 HB -0.19 -0.00 -0.02 -0.04 1.89 1.63 1wsfB1 ILE 82 HG12 0.17 0.04 -0.04 -0.04 1.49 1.62 1wsfB1 ILE 82 HG13 0.06 0.03 -0.26 -0.04 1.21 1.00 1wsfB1 ILE 82 HG23 -0.14 0.02 0.07 -0.04 0.93 0.84 1wsfB1 ILE 82 HD13 0.41 -0.02 -0.03 -0.04 0.88 1.20 1wsfB1 HIS 83 H -0.15 0.15 -0.19 -0.55 8.41 7.67 1wsfB1 HIS 83 HA -0.14 0.07 0.30 -0.75 4.63 4.11 1wsfB1 HIS 83 HB2 -0.13 0.06 0.04 -0.04 3.26 3.19 1wsfB1 HIS 83 HB3 -0.18 -0.04 -0.00 -0.04 3.20 2.93 1wsfB1 HIS 83 HD2 -0.09 0.01 -0.08 -0.04 6.97 6.76 1wsfB1 HIS 83 HE1 -0.04 0.02 -0.02 -0.04 7.75 7.66 1wsfB1 ASN 84 H -0.22 0.11 -0.25 -0.55 8.53 7.61 1wsfB1 ASN 84 HA -0.31 0.04 0.29 -0.75 4.76 4.02 1wsfB1 ASN 84 HB2 -0.26 0.01 0.12 -0.04 2.88 2.70 1wsfB1 ASN 84 HB3 -0.10 0.05 -0.09 -0.04 2.79 2.61 1wsfB1 ASN 84 HD21 -0.05 -0.01 0.03 -0.04 7.03 6.96 1wsfB1 ASN 84 HD22 -0.08 0.07 0.10 -0.04 7.74 7.79 1wsfB1 TRP 85 H -0.39 0.64 -0.11 -0.55 7.97 7.57 1wsfB1 TRP 85 HA -0.33 0.04 0.27 -0.75 4.62 3.84 1wsfB1 TRP 85 HB2 -0.82 0.20 0.09 -0.04 3.23 2.66 1wsfB1 TRP 85 HB3 -1.03 -0.11 -0.03 -0.04 3.23 2.01 1wsfB1 TRP 85 HD1 -0.16 0.12 -0.11 -0.04 7.22 7.03 1wsfB1 TRP 85 HE1 -0.24 -0.05 -0.09 -0.04 10.20 9.77 1wsfB1 TRP 85 HE3 0.02 0.05 -0.14 -0.04 7.59 7.48 1wsfB1 TRP 85 HZ2 -0.55 -0.03 -0.06 -0.04 7.44 6.76 1wsfB1 TRP 85 HZ3 -1.83 -0.04 -0.12 -0.04 7.13 5.10 1wsfB1 TRP 85 HH2 -0.89 -0.02 -0.08 -0.04 7.19 6.16 1wsfB1 LYS 86 H -0.46 0.49 -0.35 -0.55 8.42 7.55 1wsfB1 LYS 86 HA -0.68 -0.03 0.51 -0.75 4.32 3.38 1wsfB1 LYS 86 HB2 -0.22 0.14 0.22 -0.04 1.87 1.96 1wsfB1 LYS 86 HB3 -0.11 -0.04 0.05 -0.04 1.79 1.65 1wsfB1 LYS 86 HG2 -0.34 -0.09 0.01 -0.04 1.46 0.99 1wsfB1 LYS 86 HG3 -0.26 0.23 0.06 -0.04 1.46 1.45 1wsfB1 LYS 86 HD2 0.13 -0.03 -0.04 -0.04 1.69 1.71 1wsfB1 LYS 86 HD3 0.05 0.01 0.00 -0.04 1.68 1.70 1wsfB1 LYS 86 HE2 0.38 -0.03 -0.03 -0.04 2.99 3.27 1wsfB1 LYS 86 HE3 0.18 0.02 -0.02 -0.04 2.99 3.12 1wsfB1 ALA 87 H -0.33 0.47 0.15 -0.55 8.40 8.15 1wsfB1 ALA 87 HA -0.13 -0.00 0.40 -0.75 4.34 3.86 1wsfB1 ALA 87 HB3 -0.27 -0.02 0.13 -0.04 1.41 1.20 1wsfB1 ARG 88 H -0.17 0.14 -1.20 -0.55 8.46 6.68 1wsfB1 ARG 88 HA -0.04 0.15 0.84 -0.75 4.34 4.53 1wsfB1 ARG 88 HB2 -0.01 -0.08 -0.00 -0.04 1.90 1.76 1wsfB1 ARG 88 HB3 -0.01 -0.00 0.11 -0.04 1.80 1.86 1wsfB1 ARG 88 HG2 -0.10 0.07 -0.49 -0.04 1.67 1.11 1wsfB1 ARG 88 HG3 -0.01 -0.12 -0.29 -0.04 1.67 1.21 1wsfB1 ARG 88 HD2 -0.04 0.09 -0.05 -0.04 3.22 3.18 1wsfB1 ARG 88 HD3 -0.05 -0.09 -0.11 -0.04 3.22 2.92 1wsfB1 GLY 89 H -0.07 0.62 0.16 -0.55 8.43 8.59 1wsfB1 GLY 89 HA2 0.09 -0.00 0.37 -0.51 4.01 3.96 1wsfB1 GLY 89 HA3 0.06 0.03 0.44 -0.51 4.01 4.03 1wsfB1 TRP 90 H -0.22 0.96 0.15 -0.55 7.97 8.32 1wsfB1 TRP 90 HA 0.01 -0.07 0.28 -0.75 4.62 4.08 1wsfB1 TRP 90 HB2 -0.03 0.24 0.01 -0.04 3.23 3.41 1wsfB1 TRP 90 HB3 -0.11 -0.17 0.21 -0.04 3.23 3.12 1wsfB1 TRP 90 HD1 0.03 0.03 -0.20 -0.04 7.22 7.05 1wsfB1 TRP 90 HE1 0.08 0.02 -0.05 -0.04 10.20 10.21 1wsfB1 TRP 90 HE3 -0.27 -0.06 -0.06 -0.04 7.59 7.16 1wsfB1 TRP 90 HZ2 0.18 0.04 -0.06 -0.04 7.44 7.55 1wsfB1 TRP 90 HZ3 0.34 -0.09 -0.14 -0.04 7.13 7.20 1wsfB1 TRP 90 HH2 0.39 0.00 -0.20 -0.04 7.19 7.34 1wsfB1 LYS 91 H 0.02 0.27 -0.11 -0.55 8.42 8.05 1wsfB1 LYS 91 HA -0.03 0.18 0.73 -0.75 4.32 4.45 1wsfB1 LYS 91 HB2 0.01 0.19 -0.06 -0.04 1.87 1.97 1wsfB1 LYS 91 HB3 0.00 -0.23 -0.14 -0.04 1.79 1.38 1wsfB1 LYS 91 HG2 0.03 -0.03 -0.34 -0.04 1.46 1.08 1wsfB1 LYS 91 HG3 0.06 0.16 -0.67 -0.04 1.46 0.97 1wsfB1 LYS 91 HD2 0.02 0.04 -0.10 -0.04 1.69 1.60 1wsfB1 LYS 91 HD3 0.01 -0.06 -0.21 -0.04 1.68 1.38 1wsfB1 LYS 91 HE2 0.02 -0.06 -0.06 -0.04 2.99 2.84 1wsfB1 LYS 91 HE3 0.03 -0.05 -0.09 -0.04 2.99 2.84 1wsfB1 THR 92 H -0.03 0.67 0.22 -0.55 8.28 8.58 1wsfB1 THR 92 HA 0.08 0.09 0.34 -0.75 4.39 4.15 1wsfB1 THR 92 HB -0.02 -0.24 0.18 -0.04 4.32 4.20 1wsfB1 THR 92 HG23 -0.06 0.09 -0.13 -0.04 1.22 1.08 1wsfB1 ALA 93 H -0.00 0.08 0.12 -0.55 8.40 8.05 1wsfB1 ALA 93 HA 0.00 0.20 0.53 -0.75 4.34 4.31 1wsfB1 ALA 93 HB3 -0.01 0.00 0.09 -0.04 1.41 1.46 1wsfB1 ASP 94 H -0.01 0.02 -0.05 -0.55 8.40 7.81 1wsfB1 ASP 94 HA -0.01 0.24 0.65 -0.75 4.63 4.76 1wsfB1 ASP 94 HB2 -0.01 0.07 0.16 -0.04 2.71 2.88 1wsfB1 ASP 94 HB3 -0.01 0.02 0.04 -0.04 2.70 2.71 1wsfB1 LYS 95 H -0.00 0.32 -0.98 -0.55 8.42 7.20 1wsfB1 LYS 95 HA -0.00 0.12 0.13 -0.75 4.32 3.81 1wsfB1 LYS 95 HB2 -0.01 0.13 0.08 -0.04 1.87 2.03 1wsfB1 LYS 95 HB3 -0.00 -0.00 0.09 -0.04 1.79 1.83 1wsfB1 LYS 95 HG2 -0.01 -0.07 -0.36 -0.04 1.46 0.99 1wsfB1 LYS 95 HG3 -0.00 -0.02 -0.11 -0.04 1.46 1.29 1wsfB1 LYS 95 HD2 -0.00 0.00 -0.03 -0.04 1.69 1.62 1wsfB1 LYS 95 HD3 -0.00 0.09 -0.04 -0.04 1.68 1.69 1wsfB1 LYS 95 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 1wsfB1 LYS 95 HE3 -0.00 -0.04 -0.03 -0.04 2.99 2.87 1wsfB1 LYS 96 H -0.02 -0.08 -0.08 -0.55 8.42 7.69 1wsfB1 LYS 96 HA -0.02 0.31 0.90 -0.75 4.32 4.75 1wsfB1 LYS 96 HB2 -0.04 -0.15 -0.09 -0.04 1.87 1.55 1wsfB1 LYS 96 HB3 -0.03 0.07 0.05 -0.04 1.79 1.83 1wsfB1 LYS 96 HG2 -0.02 0.25 -0.30 -0.04 1.46 1.35 1wsfB1 LYS 96 HG3 -0.02 -0.07 -0.59 -0.04 1.46 0.74 1wsfB1 LYS 96 HD2 -0.03 -0.10 -0.08 -0.04 1.69 1.44 1wsfB1 LYS 96 HD3 -0.03 0.00 -0.04 -0.04 1.68 1.58 1wsfB1 LYS 96 HE2 -0.02 0.10 -0.04 -0.04 2.99 2.99 1wsfB1 LYS 96 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.88 1wsfB1 PRO 97 HA -0.06 0.24 0.56 -0.51 4.44 4.67 1wsfB1 PRO 97 HB2 -0.06 -0.05 0.03 -0.04 2.28 2.17 1wsfB1 PRO 97 HB3 -0.05 0.03 0.11 -0.04 2.02 2.07 1wsfB1 PRO 97 HG2 -0.03 0.03 0.08 -0.04 2.03 2.07 1wsfB1 PRO 97 HG3 -0.02 0.11 0.08 -0.04 2.03 2.16 1wsfB1 PRO 97 HD2 -0.04 0.07 0.20 -0.04 3.68 3.86 1wsfB1 PRO 97 HD3 -0.03 0.22 0.23 -0.04 3.65 4.03 1wsfB1 VAL 98 H -0.18 0.25 0.14 -0.55 8.24 7.91 1wsfB1 VAL 98 HA -0.27 0.09 0.52 -0.75 4.13 3.72 1wsfB1 VAL 98 HB -1.27 -0.00 -0.06 -0.04 2.12 0.75 1wsfB1 VAL 98 HG13 -0.97 0.06 -0.26 -0.04 0.97 -0.24 1wsfB1 VAL 98 HG23 -0.46 -0.01 -0.18 -0.04 0.95 0.26 1wsfB1 LYS 99 H -0.13 0.15 0.10 -0.55 8.42 7.98 1wsfB1 LYS 99 HA -0.00 0.06 0.47 -0.75 4.32 4.10 1wsfB1 LYS 99 HB2 0.01 0.07 0.12 -0.04 1.87 2.03 1wsfB1 LYS 99 HB3 0.16 -0.01 0.10 -0.04 1.79 1.99 1wsfB1 LYS 99 HG2 0.09 -0.05 -0.00 -0.04 1.46 1.46 1wsfB1 LYS 99 HG3 0.03 0.06 0.03 -0.04 1.46 1.53 1wsfB1 LYS 99 HD2 0.18 -0.05 -0.09 -0.04 1.69 1.69 1wsfB1 LYS 99 HD3 0.07 -0.02 -0.02 -0.04 1.68 1.66 1wsfB1 LYS 99 HE2 0.03 0.04 0.00 -0.04 2.99 3.02 1wsfB1 LYS 99 HE3 0.08 0.02 0.01 -0.04 2.99 3.05 1wsfB1 ASN 100 H 0.06 0.19 0.22 -0.55 8.53 8.46 1wsfB1 ASN 100 HA 0.08 0.03 0.35 -0.75 4.76 4.46 1wsfB1 ASN 100 HB2 0.57 0.35 0.08 -0.04 2.88 3.84 1wsfB1 ASN 100 HB3 0.08 -0.11 0.18 -0.04 2.79 2.90 1wsfB1 ASN 100 HD21 0.11 -0.04 -0.13 -0.04 7.03 6.92 1wsfB1 ASN 100 HD22 0.52 0.09 -0.20 -0.04 7.74 8.11 1wsfB1 VAL 101 H -0.00 0.39 -0.09 -0.55 8.24 7.99 1wsfB1 VAL 101 HA 0.01 0.05 0.25 -0.75 4.13 3.69 1wsfB1 VAL 101 HB -0.13 0.12 0.10 -0.04 2.12 2.16 1wsfB1 VAL 101 HG13 -0.10 0.01 0.03 -0.04 0.97 0.87 1wsfB1 VAL 101 HG23 -0.33 0.03 -0.04 -0.04 0.95 0.58 1wsfB1 ASP 102 H -0.05 0.09 -0.20 -0.55 8.40 7.69 1wsfB1 ASP 102 HA -0.12 0.14 0.35 -0.75 4.63 4.24 1wsfB1 ASP 102 HB2 -0.06 0.07 0.02 -0.04 2.71 2.69 1wsfB1 ASP 102 HB3 -0.06 0.06 0.09 -0.04 2.70 2.75 1wsfB1 LEU 103 H -0.04 0.09 -0.25 -0.55 8.37 7.62 1wsfB1 LEU 103 HA -0.08 0.13 0.52 -0.75 4.35 4.16 1wsfB1 LEU 103 HB2 -0.19 0.06 0.09 -0.04 1.64 1.56 1wsfB1 LEU 103 HB3 -0.21 -0.02 -0.03 -0.04 1.64 1.34 1wsfB1 LEU 103 HG -0.06 -0.05 -0.02 -0.04 1.64 1.47 1wsfB1 LEU 103 HD13 -0.11 -0.01 0.03 -0.04 0.93 0.80 1wsfB1 LEU 103 HD23 -0.09 0.02 -0.11 -0.04 0.89 0.66 1wsfB1 TRP 104 H 0.10 0.70 0.01 -0.55 7.97 8.23 1wsfB1 TRP 104 HA 0.22 -0.01 0.36 -0.75 4.62 4.44 1wsfB1 TRP 104 HB2 0.09 0.03 0.02 -0.04 3.23 3.33 1wsfB1 TRP 104 HB3 0.63 0.01 -0.10 -0.04 3.23 3.74 1wsfB1 TRP 104 HD1 0.07 0.05 -0.30 -0.04 7.22 7.00 1wsfB1 TRP 104 HE1 0.43 -0.01 -0.06 -0.04 10.20 10.53 1wsfB1 TRP 104 HE3 0.38 0.02 -0.03 -0.04 7.59 7.93 1wsfB1 TRP 104 HZ2 -0.89 -0.01 -0.13 -0.04 7.44 6.37 1wsfB1 TRP 104 HZ3 0.09 0.05 -0.04 -0.04 7.13 7.18 1wsfB1 TRP 104 HH2 -0.17 -0.03 0.11 -0.04 7.19 7.06 1wsfB1 GLN 105 H -0.13 0.80 -0.10 -0.55 8.47 8.49 1wsfB1 GLN 105 HA -0.20 0.02 0.38 -0.75 4.36 3.81 1wsfB1 GLN 105 HB2 -0.40 0.20 0.12 -0.04 2.15 2.03 1wsfB1 GLN 105 HB3 -0.30 0.00 -0.07 -0.04 2.02 1.61 1wsfB1 GLN 105 HG2 -1.05 0.00 0.00 -0.04 2.40 1.31 1wsfB1 GLN 105 HG3 -2.56 -0.07 0.00 -0.04 2.39 -0.28 1wsfB1 GLN 105 HE21 -0.57 0.03 -0.04 -0.04 6.97 6.34 1wsfB1 GLN 105 HE22 -2.33 0.01 -0.05 -0.04 7.69 5.28 1wsfB1 ARG 106 H -0.04 0.32 -0.37 -0.55 8.46 7.81 1wsfB1 ARG 106 HA -0.01 0.06 0.40 -0.75 4.34 4.04 1wsfB1 ARG 106 HB2 -0.04 0.06 0.19 -0.04 1.90 2.07 1wsfB1 ARG 106 HB3 -0.03 -0.04 -0.05 -0.04 1.80 1.64 1wsfB1 ARG 106 HG2 -0.03 -0.00 0.02 -0.04 1.67 1.61 1wsfB1 ARG 106 HG3 -0.06 0.14 0.07 -0.04 1.67 1.79 1wsfB1 ARG 106 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1wsfB1 ARG 106 HD3 -0.05 -0.07 -0.04 -0.04 3.22 3.01 1wsfB1 LEU 107 H 0.07 0.55 -0.13 -0.55 8.37 8.31 1wsfB1 LEU 107 HA 0.08 0.03 0.35 -0.75 4.35 4.05 1wsfB1 LEU 107 HB2 0.02 -0.03 0.05 -0.04 1.64 1.64 1wsfB1 LEU 107 HB3 0.27 0.08 0.13 -0.04 1.64 2.08 1wsfB1 LEU 107 HG 0.34 0.03 -0.26 -0.04 1.64 1.71 1wsfB1 LEU 107 HD13 0.14 -0.00 -0.10 -0.04 0.93 0.92 1wsfB1 LEU 107 HD23 0.26 -0.03 -0.05 -0.04 0.89 1.03 1wsfB1 ASP 108 H 0.32 0.68 -0.07 -0.55 8.40 8.79 1wsfB1 ASP 108 HA 0.31 -0.02 0.36 -0.75 4.63 4.52 1wsfB1 ASP 108 HB2 0.58 -0.04 0.08 -0.04 2.71 3.29 1wsfB1 ASP 108 HB3 0.39 0.14 0.13 -0.04 2.70 3.31 1wsfB1 ALA 109 H 0.13 0.51 -0.30 -0.55 8.40 8.20 1wsfB1 ALA 109 HA 0.10 0.01 0.43 -0.75 4.34 4.12 1wsfB1 ALA 109 HB3 0.04 0.03 0.08 -0.04 1.41 1.52 1wsfB1 ALA 110 H 0.08 0.47 -0.17 -0.55 8.40 8.23 1wsfB1 ALA 110 HA 0.04 0.09 0.44 -0.75 4.34 4.15 1wsfB1 ALA 110 HB3 0.04 -0.02 0.05 -0.04 1.41 1.43 1wsfB1 LEU 111 H 0.13 0.35 -0.41 -0.55 8.37 7.89 1wsfB1 LEU 111 HA 0.09 0.06 0.63 -0.75 4.35 4.38 1wsfB1 LEU 111 HB2 0.20 0.10 0.13 -0.04 1.64 2.02 1wsfB1 LEU 111 HB3 0.17 -0.05 -0.01 -0.04 1.64 1.71 1wsfB1 LEU 111 HG 0.21 0.16 -0.13 -0.04 1.64 1.85 1wsfB1 LEU 111 HD13 0.50 -0.04 -0.13 -0.04 0.93 1.22 1wsfB1 LEU 111 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.81 1wsfB1 GLY 112 H 0.09 0.43 -0.02 -0.55 8.43 8.39 1wsfB1 GLY 112 HA2 0.04 0.04 0.45 -0.51 4.01 4.03 1wsfB1 GLY 112 HA3 0.05 0.01 0.34 -0.51 4.01 3.91 1wsfB1 GLN 113 H -0.04 0.12 -0.83 -0.55 8.47 7.18 1wsfB1 GLN 113 HA -0.09 0.04 0.45 -0.75 4.36 4.01 1wsfB1 GLN 113 HB2 -0.26 0.21 -0.04 -0.04 2.15 2.02 1wsfB1 GLN 113 HB3 -0.76 -0.05 -0.05 -0.04 2.02 1.12 1wsfB1 GLN 113 HG2 -0.06 0.01 -0.04 -0.04 2.40 2.27 1wsfB1 GLN 113 HG3 -0.07 0.01 -0.02 -0.04 2.39 2.26 1wsfB1 GLN 113 HE21 -0.06 -0.05 -0.03 -0.04 6.97 6.78 1wsfB1 GLN 113 HE22 -0.04 -0.00 -0.04 -0.04 7.69 7.57 1wsfB1 HIS 114 H -0.02 0.45 -0.24 -0.55 8.41 8.06 1wsfB1 HIS 114 HA 0.02 0.09 0.88 -0.75 4.63 4.86 1wsfB1 HIS 114 HB2 -0.07 -0.06 -0.07 -0.04 3.26 3.02 1wsfB1 HIS 114 HB3 -0.04 0.30 0.22 -0.04 3.20 3.64 1wsfB1 HIS 114 HD2 -0.05 0.17 -0.00 -0.04 6.97 7.04 1wsfB1 HIS 114 HE1 -0.04 0.01 -0.15 -0.04 7.75 7.53 1wsfB1 GLN 115 H 0.07 0.64 0.32 -0.55 8.47 8.95 1wsfB1 GLN 115 HA -0.01 0.14 0.82 -0.75 4.36 4.56 1wsfB1 GLN 115 HB2 -0.01 0.00 0.09 -0.04 2.15 2.19 1wsfB1 GLN 115 HB3 -0.02 -0.09 0.31 -0.04 2.02 2.17 1wsfB1 GLN 115 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.32 1wsfB1 GLN 115 HG3 -0.02 0.06 -0.01 -0.04 2.39 2.37 1wsfB1 GLN 115 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 1wsfB1 GLN 115 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.62 1wsfB1 ILE 116 H -0.04 0.26 0.08 -0.55 8.25 8.00 1wsfB1 ILE 116 HA -0.24 0.19 0.76 -0.75 4.18 4.14 1wsfB1 ILE 116 HB -0.13 0.00 0.08 -0.04 1.89 1.81 1wsfB1 ILE 116 HG12 -0.05 0.11 -0.11 -0.04 1.49 1.39 1wsfB1 ILE 116 HG13 -0.12 -0.02 0.02 -0.04 1.21 1.05 1wsfB1 ILE 116 HG23 -1.00 -0.04 -0.16 -0.04 0.93 -0.32 1wsfB1 ILE 116 HD13 -0.28 -0.00 -0.09 -0.04 0.88 0.47 1wsfB1 LYS 117 H -0.38 0.46 0.33 -0.55 8.42 8.28 1wsfB1 LYS 117 HA -0.09 0.10 0.79 -0.75 4.32 4.36 1wsfB1 LYS 117 HB2 -0.16 0.01 0.19 -0.04 1.87 1.87 1wsfB1 LYS 117 HB3 -0.10 -0.02 0.04 -0.04 1.79 1.68 1wsfB1 LYS 117 HG2 -0.05 0.02 0.00 -0.04 1.46 1.39 1wsfB1 LYS 117 HG3 -0.09 0.06 -0.57 -0.04 1.46 0.81 1wsfB1 LYS 117 HD2 -0.07 -0.01 -0.10 -0.04 1.69 1.46 1wsfB1 LYS 117 HD3 -0.05 -0.04 -0.04 -0.04 1.68 1.51 1wsfB1 LYS 117 HE2 -0.03 -0.03 -0.05 -0.04 2.99 2.85 1wsfB1 LYS 117 HE3 -0.03 -0.01 -0.04 -0.04 2.99 2.87 1wsfB1 TRP 118 H 0.06 0.17 0.09 -0.55 7.97 7.75 1wsfB1 TRP 118 HA -0.52 0.16 0.79 -0.75 4.62 4.29 1wsfB1 TRP 118 HB2 -0.69 0.00 0.10 -0.04 3.23 2.61 1wsfB1 TRP 118 HB3 -2.21 -0.00 -0.06 -0.04 3.23 0.92 1wsfB1 TRP 118 HD1 -0.06 0.05 -0.03 -0.04 7.22 7.14 1wsfB1 TRP 118 HE1 0.06 0.05 -0.06 -0.04 10.20 10.21 1wsfB1 TRP 118 HE3 -0.88 0.12 -0.05 -0.04 7.59 6.74 1wsfB1 TRP 118 HZ2 0.13 0.02 -0.07 -0.04 7.44 7.48 1wsfB1 TRP 118 HZ3 0.00 -0.06 -0.13 -0.04 7.13 6.90 1wsfB1 TRP 118 HH2 0.10 -0.03 -0.09 -0.04 7.19 7.12 1wsfB1 GLU 119 H -0.32 0.66 0.15 -0.55 8.60 8.53 1wsfB1 GLU 119 HA -0.15 0.16 0.80 -0.75 4.29 4.34 1wsfB1 GLU 119 HB2 -0.13 0.04 -0.12 -0.04 2.09 1.84 1wsfB1 GLU 119 HB3 -0.15 -0.07 0.02 -0.04 1.99 1.75 1wsfB1 GLU 119 HG2 -0.02 0.05 -0.26 -0.04 2.34 2.07 1wsfB1 GLU 119 HG3 -0.02 0.03 -0.05 -0.04 2.34 2.26 1wsfB1 TRP 120 H -0.06 0.21 0.02 -0.55 7.97 7.59 1wsfB1 TRP 120 HA 0.07 0.17 0.87 -0.75 4.62 4.98 1wsfB1 TRP 120 HB2 0.01 0.01 0.15 -0.04 3.23 3.35 1wsfB1 TRP 120 HB3 -0.00 0.03 0.06 -0.04 3.23 3.27 1wsfB1 TRP 120 HD1 -0.00 0.03 0.03 -0.04 7.22 7.24 1wsfB1 TRP 120 HE1 -0.07 0.04 -0.02 -0.04 10.20 10.11 1wsfB1 TRP 120 HE3 -0.01 0.06 -0.06 -0.04 7.59 7.54 1wsfB1 TRP 120 HZ2 -0.76 0.05 -0.05 -0.04 7.44 6.63 1wsfB1 TRP 120 HZ3 -0.48 -0.11 -0.24 -0.04 7.13 6.26 1wsfB1 TRP 120 HH2 -1.84 0.01 -0.12 -0.04 7.19 5.20 1wsfB1 VAL 121 H 0.15 0.35 0.26 -0.55 8.24 8.46 1wsfB1 VAL 121 HA 0.06 0.18 0.70 -0.75 4.13 4.32 1wsfB1 VAL 121 HB -0.33 0.04 0.05 -0.04 2.12 1.84 1wsfB1 VAL 121 HG13 -0.26 0.02 -0.10 -0.04 0.97 0.58 1wsfB1 VAL 121 HG23 0.01 -0.01 -0.32 -0.04 0.95 0.59 1wsfB1 LYS 122 H 0.13 0.30 0.06 -0.55 8.42 8.35 1wsfB1 LYS 122 HA 0.07 0.07 0.85 -0.75 4.32 4.55 1wsfB1 LYS 122 HB2 0.09 0.02 0.13 -0.04 1.87 2.07 1wsfB1 LYS 122 HB3 0.05 -0.03 0.04 -0.04 1.79 1.82 1wsfB1 LYS 122 HG2 0.07 0.13 -0.15 -0.04 1.46 1.47 1wsfB1 LYS 122 HG3 0.09 0.01 -0.34 -0.04 1.46 1.18 1wsfB1 LYS 122 HD2 0.05 -0.00 -0.03 -0.04 1.69 1.66 1wsfB1 LYS 122 HD3 0.03 -0.04 -0.02 -0.04 1.68 1.62 1wsfB1 LYS 122 HE2 0.03 0.01 -0.06 -0.04 2.99 2.92 1wsfB1 LYS 122 HE3 0.05 0.03 -0.06 -0.04 2.99 2.97 1wsfB1 GLY 123 H 0.02 0.08 0.06 -0.55 8.43 8.04 1wsfB1 GLY 123 HA2 -0.17 -0.03 0.38 -0.51 4.01 3.67 1wsfB1 GLY 123 HA3 -0.01 0.14 0.50 -0.51 4.01 4.12 1wsfB1 HIS 124 H -0.33 0.08 0.13 -0.55 8.41 7.75 1wsfB1 HIS 124 HA 0.14 0.08 0.38 -0.75 4.63 4.48 1wsfB1 HIS 124 HB2 0.06 -0.00 0.02 -0.04 3.26 3.30 1wsfB1 HIS 124 HB3 0.07 -0.01 -0.07 -0.04 3.20 3.15 1wsfB1 HIS 124 HD2 0.09 0.02 -0.16 -0.04 6.97 6.87 1wsfB1 HIS 124 HE1 0.05 0.05 0.02 -0.04 7.75 7.83 1wsfB1 ALA 125 H 0.10 -0.02 -0.01 -0.55 8.40 7.92 1wsfB1 ALA 125 HA 0.05 -0.05 0.32 -0.75 4.34 3.91 1wsfB1 ALA 125 HB3 0.03 0.03 0.05 -0.04 1.41 1.47 1wsfB1 GLY 126 H -0.04 0.07 0.13 -0.55 8.43 8.04 1wsfB1 GLY 126 HA2 -0.14 -0.01 0.33 -0.51 4.01 3.68 1wsfB1 GLY 126 HA3 -0.28 0.14 0.46 -0.51 4.01 3.81 1wsfB1 HIS 127 H 0.01 0.22 -0.24 -0.55 8.41 7.85 1wsfB1 HIS 127 HA 0.02 0.16 0.70 -0.75 4.63 4.75 1wsfB1 HIS 127 HB2 0.10 0.09 0.12 -0.04 3.26 3.52 1wsfB1 HIS 127 HB3 0.09 -0.17 0.07 -0.04 3.20 3.14 1wsfB1 HIS 127 HD2 0.09 0.29 -0.27 -0.04 6.97 7.03 1wsfB1 HIS 127 HE1 0.07 -0.03 -0.01 -0.04 7.75 7.74 1wsfB1 PRO 128 HA -0.02 0.06 0.37 -0.51 4.44 4.34 1wsfB1 PRO 128 HB2 -0.09 -0.01 0.09 -0.04 2.28 2.22 1wsfB1 PRO 128 HB3 -0.05 0.09 0.04 -0.04 2.02 2.06 1wsfB1 PRO 128 HG2 -0.03 0.11 0.04 -0.04 2.03 2.11 1wsfB1 PRO 128 HG3 -0.03 0.04 0.04 -0.04 2.03 2.04 1wsfB1 PRO 128 HD2 -0.00 0.13 0.12 -0.04 3.68 3.88 1wsfB1 PRO 128 HD3 -0.02 0.21 -0.13 -0.04 3.65 3.68 1wsfB1 GLU 129 H -0.23 0.18 -0.12 -0.55 8.60 7.88 1wsfB1 GLU 129 HA -0.23 0.11 0.35 -0.75 4.29 3.77 1wsfB1 GLU 129 HB2 -1.26 -0.03 0.03 -0.04 2.09 0.78 1wsfB1 GLU 129 HB3 -1.09 0.04 -0.06 -0.04 1.99 0.84 1wsfB1 GLU 129 HG2 -1.32 0.06 -0.05 -0.04 2.34 0.99 1wsfB1 GLU 129 HG3 -0.44 0.05 -0.02 -0.04 2.34 1.88 1wsfB1 ASN 130 H -0.00 0.15 -0.22 -0.55 8.53 7.90 1wsfB1 ASN 130 HA 0.13 0.04 0.29 -0.75 4.76 4.46 1wsfB1 ASN 130 HB2 0.21 0.20 0.07 -0.04 2.88 3.32 1wsfB1 ASN 130 HB3 0.21 -0.05 -0.06 -0.04 2.79 2.86 1wsfB1 ASN 130 HD21 0.18 0.01 -0.17 -0.04 7.03 7.00 1wsfB1 ASN 130 HD22 0.18 0.02 -0.05 -0.04 7.74 7.86 1wsfB1 GLU 131 H 0.06 0.69 -0.19 -0.55 8.60 8.61 1wsfB1 GLU 131 HA -0.02 -0.08 0.34 -0.75 4.29 3.78 1wsfB1 GLU 131 HB2 0.06 0.03 -0.07 -0.04 2.09 2.08 1wsfB1 GLU 131 HB3 0.00 0.25 0.16 -0.04 1.99 2.35 1wsfB1 GLU 131 HG2 0.01 -0.01 -0.09 -0.04 2.34 2.22 1wsfB1 GLU 131 HG3 -0.01 0.01 -0.24 -0.04 2.34 2.05 1wsfB1 ARG 132 H -0.04 0.63 -0.14 -0.55 8.46 8.35 1wsfB1 ARG 132 HA -0.03 -0.01 0.39 -0.75 4.34 3.94 1wsfB1 ARG 132 HB2 -0.05 0.06 0.10 -0.04 1.90 1.97 1wsfB1 ARG 132 HB3 -0.04 0.15 0.10 -0.04 1.80 1.96 1wsfB1 ARG 132 HG2 -0.02 0.01 -0.10 -0.04 1.67 1.52 1wsfB1 ARG 132 HG3 -0.03 -0.06 0.04 -0.04 1.67 1.58 1wsfB1 ARG 132 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.13 1wsfB1 ARG 132 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.10 1wsfB1 CYS 133 H -0.00 0.48 -0.28 -0.55 8.50 8.15 1wsfB1 CYS 133 HA 0.04 0.01 0.29 -0.75 4.58 4.16 1wsfB1 CYS 133 HB2 0.07 0.11 -0.02 -0.04 2.97 3.10 1wsfB1 CYS 133 HB3 0.10 0.04 -0.14 -0.04 2.97 2.92 1wsfB1 ALA 134 H -0.13 0.53 -0.26 -0.55 8.40 7.99 1wsfB1 ALA 134 HA -0.08 -0.00 0.33 -0.75 4.34 3.83 1wsfB1 ALA 134 HB3 -0.58 0.03 0.05 -0.04 1.41 0.87 1wsfB1 GLU 135 H -0.08 0.42 -0.27 -0.55 8.60 8.12 1wsfB1 GLU 135 HA -0.03 0.02 0.39 -0.75 4.29 3.91 1wsfB1 GLU 135 HB2 -0.03 0.12 0.13 -0.04 2.09 2.28 1wsfB1 GLU 135 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.91 1wsfB1 GLU 135 HG2 -0.04 -0.08 0.00 -0.04 2.34 2.18 1wsfB1 GLU 135 HG3 -0.05 0.31 0.12 -0.04 2.34 2.68 1wsfB1 LEU 136 H -0.02 0.55 -0.06 -0.55 8.37 8.30 1wsfB1 LEU 136 HA -0.02 0.02 0.32 -0.75 4.35 3.91 1wsfB1 LEU 136 HB2 0.02 0.08 0.14 -0.04 1.64 1.84 1wsfB1 LEU 136 HB3 0.00 0.01 0.04 -0.04 1.64 1.64 1wsfB1 LEU 136 HG -0.01 0.09 0.04 -0.04 1.64 1.72 1wsfB1 LEU 136 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1wsfB1 LEU 136 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 1wsfB1 ALA 137 H 0.00 0.43 -0.58 -0.55 8.40 7.70 1wsfB1 ALA 137 HA -0.01 0.03 0.08 -0.75 4.34 3.69 1wsfB1 ALA 137 HB3 0.05 0.04 -0.25 -0.04 1.41 1.21 1wsfB1 ARG 138 H -0.01 0.61 -0.16 -0.55 8.46 8.35 1wsfB1 ARG 138 HA 0.01 -0.01 0.45 -0.75 4.34 4.03 1wsfB1 ARG 138 HB2 -0.01 0.17 0.15 -0.04 1.90 2.17 1wsfB1 ARG 138 HB3 -0.00 0.01 -0.07 -0.04 1.80 1.69 1wsfB1 ARG 138 HG2 0.01 -0.00 -0.04 -0.04 1.67 1.60 1wsfB1 ARG 138 HG3 0.02 -0.08 -0.06 -0.04 1.67 1.51 1wsfB1 ARG 138 HD2 0.02 0.01 -0.05 -0.04 3.22 3.16 1wsfB1 ARG 138 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.15 1wsfB1 ALA 139 H -0.02 0.68 -0.12 -0.55 8.40 8.40 1wsfB1 ALA 139 HA -0.02 0.02 0.29 -0.75 4.34 3.89 1wsfB1 ALA 139 HB3 -0.02 0.02 -0.01 -0.04 1.41 1.35 1wsfB1 ALA 140 H -0.04 0.41 -0.46 -0.55 8.40 7.76 1wsfB1 ALA 140 HA -0.07 0.08 0.30 -0.75 4.34 3.90 1wsfB1 ALA 140 HB3 -0.10 -0.01 -0.23 -0.04 1.41 1.02 1wsfB1 ALA 141 H -0.01 0.42 -0.37 -0.55 8.40 7.89 1wsfB1 ALA 141 HA 0.00 0.02 0.11 -0.75 4.34 3.72 1wsfB1 ALA 141 HB3 0.01 -0.00 -0.14 -0.04 1.41 1.23 1wsfB1 MET 142 H -0.01 0.48 -0.40 -0.55 8.47 7.99 1wsfB1 MET 142 HA -0.01 0.03 0.52 -0.75 4.52 4.31 1wsfB1 MET 142 HB2 -0.01 0.08 -0.01 -0.04 2.15 2.17 1wsfB1 MET 142 HB3 -0.01 -0.06 0.07 -0.04 2.03 2.00 1wsfB1 MET 142 HG2 -0.00 0.16 -0.05 -0.04 2.63 2.69 1wsfB1 MET 142 HG3 -0.00 -0.08 -0.07 -0.04 2.56 2.37 1wsfB1 MET 142 HE3 0.00 -0.02 -0.04 -0.04 2.10 2.00 1wsfB1 ASN 143 H -0.03 0.37 -0.76 -0.55 8.53 7.56 1wsfB1 ASN 143 HA -0.03 0.11 0.65 -0.75 4.76 4.74 1wsfB1 ASN 143 HB2 -0.03 -0.02 -0.15 -0.04 2.88 2.64 1wsfB1 ASN 143 HB3 -0.04 0.01 0.13 -0.04 2.79 2.86 1wsfB1 ASN 143 HD21 -0.03 -0.04 -0.01 -0.04 7.03 6.91 1wsfB1 ASN 143 HD22 -0.03 -0.02 -0.00 -0.04 7.74 7.64 1wsfB1 PRO 144 HA -0.09 -0.04 0.37 -0.51 4.44 4.17 1wsfB1 PRO 144 HB2 -0.02 -0.09 -0.25 -0.04 2.28 1.87 1wsfB1 PRO 144 HB3 -0.01 0.02 -0.31 -0.04 2.02 1.67 1wsfB1 PRO 144 HG2 -0.02 -0.01 0.03 -0.04 2.03 1.99 1wsfB1 PRO 144 HG3 -0.01 0.03 0.02 -0.04 2.03 2.03 1wsfB1 PRO 144 HD2 -0.02 0.12 -0.21 -0.04 3.68 3.53 1wsfB1 PRO 144 HD3 -0.02 0.49 -0.18 -0.04 3.65 3.90 1wsfB1 THR 145 H -0.16 0.28 0.38 -0.55 8.28 8.22 1wsfB1 THR 145 HA -0.06 0.23 1.00 -0.75 4.39 4.81 1wsfB1 THR 145 HB -0.07 -0.05 0.14 -0.04 4.32 4.30 1wsfB1 THR 145 HG23 -0.06 0.07 -0.10 -0.04 1.22 1.10 1wsfB1 LEU 146 H -0.24 0.35 0.42 -0.55 8.37 8.36 1wsfB1 LEU 146 HA -0.07 0.23 0.97 -0.75 4.35 4.72 1wsfB1 LEU 146 HB2 -0.79 0.00 0.01 -0.04 1.64 0.82 1wsfB1 LEU 146 HB3 -0.10 -0.00 0.14 -0.04 1.64 1.63 1wsfB1 LEU 146 HG -0.21 -0.04 -0.16 -0.04 1.64 1.19 1wsfB1 LEU 146 HD13 -0.21 -0.01 -0.02 -0.04 0.93 0.64 1wsfB1 LEU 146 HD23 -0.04 0.04 0.02 -0.04 0.89 0.87 1wsfB1 GLU 147 H 0.08 0.23 0.21 -0.55 8.60 8.57 1wsfB1 GLU 147 HA 0.14 0.04 0.98 -0.75 4.29 4.70 1wsfB1 GLU 147 HB2 0.08 0.04 0.05 -0.04 2.09 2.22 1wsfB1 GLU 147 HB3 0.06 0.06 -0.02 -0.04 1.99 2.05 1wsfB1 GLU 147 HG2 0.08 -0.03 0.04 -0.04 2.34 2.38 1wsfB1 GLU 147 HG3 0.09 -0.03 -0.39 -0.04 2.34 1.97 1wsfB1 ASP 148 H 0.14 0.26 0.10 -0.55 8.40 8.35 1wsfB1 ASP 148 HA 0.02 0.10 0.70 -0.75 4.63 4.69 1wsfB1 ASP 148 HB2 -0.10 0.02 0.08 -0.04 2.71 2.66 1wsfB1 ASP 148 HB3 0.02 0.16 0.30 -0.04 2.70 3.15 1wsfB1 THR 149 H 0.09 0.34 0.08 -0.55 8.28 8.23 1wsfB1 THR 149 HA 0.06 0.10 0.33 -0.75 4.39 4.13 1wsfB1 THR 149 HB 0.04 -0.05 0.08 -0.04 4.32 4.35 1wsfB1 THR 149 HG23 0.02 0.02 -0.10 -0.04 1.22 1.12 1wsfB1 GLY 150 H 0.02 0.01 -0.24 -0.55 8.43 7.67 1wsfB1 GLY 150 HA2 0.00 0.21 0.53 -0.51 4.01 4.24 1wsfB1 GLY 150 HA3 -0.00 -0.07 0.26 -0.51 4.01 3.69 1wsfB1 TYR 151 H 0.13 0.44 -0.41 -0.55 8.29 7.89 1wsfB1 TYR 151 HA -0.02 -0.02 0.66 -0.75 4.56 4.42 1wsfB1 TYR 151 HB2 -0.03 -0.15 0.06 -0.04 3.06 2.90 1wsfB1 TYR 151 HB3 -0.01 0.20 0.10 -0.04 2.98 3.23 1wsfB1 TYR 151 HD2 -0.01 -0.04 -0.12 -0.04 7.15 6.95 1wsfB1 TYR 151 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.65 1wsfB1 GLN 152 H -0.53 0.07 0.18 -0.55 8.47 7.64 1wsfB1 GLN 152 HA -0.27 0.19 0.76 -0.75 4.36 4.29 1wsfB1 GLN 152 HB2 -0.25 -0.10 0.11 -0.04 2.15 1.88 1wsfB1 GLN 152 HB3 -0.18 0.07 -0.02 -0.04 2.02 1.85 1wsfB1 GLN 152 HG2 -0.13 0.02 -0.05 -0.04 2.40 2.20 1wsfB1 GLN 152 HG3 -0.10 -0.03 0.01 -0.04 2.39 2.23 1wsfB1 GLN 152 HE21 -0.06 0.04 -0.02 -0.04 6.97 6.89 1wsfB1 GLN 152 HE22 -0.07 -0.04 -0.02 -0.04 7.69 7.53 1wsfB1 VAL 153 H -0.21 0.20 0.11 -0.55 8.24 7.79 1wsfB1 VAL 153 HA -0.24 0.07 0.64 -0.75 4.13 3.85 1wsfB1 VAL 153 HB -0.04 0.02 0.15 -0.04 2.12 2.20 1wsfB1 VAL 153 HG13 0.05 0.01 -0.14 -0.04 0.97 0.85 1wsfB1 VAL 153 HG23 0.04 0.02 -0.05 -0.04 0.95 0.92 1wsfB1 GLU 154 H -0.02 0.19 0.12 -0.55 8.60 8.35 1wsfB1 GLU 154 HA -0.00 0.06 0.36 -0.75 4.29 3.95 1wsfB1 GLU 154 HB2 -0.06 0.18 -0.32 -0.04 2.09 1.85 1wsfB1 GLU 154 HB3 -0.04 -0.08 -0.09 -0.04 1.99 1.74 1wsfB1 GLU 154 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.26 1wsfB1 GLU 154 HG3 -0.01 -0.03 0.02 -0.04 2.34 2.27 1wsfB1 VAL 155 H -0.01 0.14 0.02 -0.55 8.24 7.85 1wsfB1 VAL 155 HA 0.03 0.33 0.72 -0.75 4.13 4.45 1wsfB1 VAL 155 HB 0.01 0.10 -0.11 -0.04 2.12 2.07 1wsfB1 VAL 155 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.92 1wsfB1 VAL 155 HG23 0.02 0.00 0.04 -0.04 0.95 0.98