============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. PHE 5 1.000 30.522 31.318 44.401 -99.200 -91.000 PHE 6 1.000 26.166 33.497 51.908 -99.200 -91.000 TRP 11 1.040 13.391 29.475 48.332 -99.200 -91.000 TRP6 11 1.020 12.756 27.985 50.053 -99.200 -91.000 HIS 25 0.900 13.315 14.432 47.334 -99.200 -91.000 TYR 46 0.840 4.806 27.903 53.249 -99.200 -91.000 PHE 49 1.000 7.740 22.279 54.410 -99.200 -91.000 TYR 66 0.840 10.155 46.288 64.652 -99.200 -91.000 PHE 73 1.000 7.059 46.895 67.942 -99.200 -91.000 TRP 89 1.040 22.919 32.282 57.428 -99.200 -91.000 TRP6 89 1.020 24.509 33.964 57.040 -99.200 -91.000 HIS 94 0.900 15.198 41.844 48.238 -99.200 -91.000 HIS 99 0.900 14.603 51.124 47.193 -99.200 -91.000 PHE 101 1.000 6.059 45.504 51.404 -99.200 -91.000 HIS 114 0.900 16.814 42.377 68.450 -99.200 -91.000 PHE 143 1.000 31.611 54.141 48.247 -99.200 -91.000 TRP 156 1.040 32.073 44.448 59.724 -99.200 -91.000 TRP6 156 1.020 30.697 45.152 57.943 -99.200 -91.000 TYR 163 0.840 25.719 46.727 43.532 -99.200 -91.000 TRP 167 1.040 19.557 49.722 38.042 -99.200 -91.000 TRP6 167 1.020 20.741 48.509 36.425 -99.200 -91.000 TYR 173 0.840 21.354 45.421 31.700 -99.200 -91.000 HIS 184 0.900 30.188 42.481 44.242 -99.200 -91.000 TRP 190 1.040 32.519 53.063 52.652 -99.200 -91.000 TRP6 190 1.020 31.801 52.112 54.692 -99.200 -91.000 HIS 194 0.900 34.632 55.028 54.933 -99.200 -91.000 TYR 207 0.840 24.920 41.152 40.179 -99.200 -91.000 HIS 223 0.900 40.926 38.603 39.844 -99.200 -91.000 PHE 228 1.000 26.729 34.731 41.379 -99.200 -91.000 PHE 239 1.000 19.934 28.352 45.026 -99.200 -91.000 HIS 247 0.900 34.619 24.156 42.183 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ssgB1 ALA 2 HA 0.02 -0.06 0.16 -0.75 4.34 3.70 1ssgB1 ALA 2 HB3 0.01 -0.04 0.03 -0.04 1.41 1.37 1ssgB1 PRO 3 HA 0.04 -0.04 0.19 -0.51 4.44 4.11 1ssgB1 PRO 3 HB2 0.05 0.06 -0.08 -0.04 2.28 2.26 1ssgB1 PRO 3 HB3 0.03 -0.04 0.08 -0.04 2.02 2.05 1ssgB1 PRO 3 HG2 0.04 0.03 0.04 -0.04 2.03 2.10 1ssgB1 PRO 3 HG3 0.03 -0.04 0.06 -0.04 2.03 2.03 1ssgB1 PRO 3 HD2 0.03 0.24 0.12 -0.04 3.68 4.02 1ssgB1 PRO 3 HD3 0.02 -0.00 0.15 -0.04 3.65 3.78 1ssgB1 ARG 4 H 0.05 0.05 0.14 -0.55 8.46 8.15 1ssgB1 ARG 4 HA 0.07 0.11 0.54 -0.75 4.34 4.30 1ssgB1 ARG 4 HB2 0.07 -0.08 0.09 -0.04 1.90 1.94 1ssgB1 ARG 4 HB3 0.07 0.01 -0.07 -0.04 1.80 1.76 1ssgB1 ARG 4 HG2 0.04 0.11 0.06 -0.04 1.67 1.84 1ssgB1 ARG 4 HG3 0.04 -0.10 0.11 -0.04 1.67 1.68 1ssgB1 ARG 4 HD2 0.05 -0.05 -0.47 -0.04 3.22 2.70 1ssgB1 ARG 4 HD3 0.03 0.13 -0.34 -0.04 3.22 3.01 1ssgB1 LYS 5 H 0.10 0.13 0.22 -0.55 8.42 8.32 1ssgB1 LYS 5 HA 0.13 -0.01 0.46 -0.75 4.32 4.15 1ssgB1 LYS 5 HB2 0.11 0.00 0.15 -0.04 1.87 2.09 1ssgB1 LYS 5 HB3 0.14 -0.05 0.14 -0.04 1.79 1.97 1ssgB1 LYS 5 HG2 0.14 0.13 -0.06 -0.04 1.46 1.64 1ssgB1 LYS 5 HG3 0.12 0.04 0.15 -0.04 1.46 1.72 1ssgB1 LYS 5 HD2 0.11 -0.06 0.01 -0.04 1.69 1.71 1ssgB1 LYS 5 HD3 0.12 -0.06 -0.06 -0.04 1.68 1.64 1ssgB1 LYS 5 HE2 0.09 0.17 -0.07 -0.04 2.99 3.14 1ssgB1 LYS 5 HE3 0.08 -0.09 -0.02 -0.04 2.99 2.92 1ssgB1 PHE 6 H 0.25 0.07 0.23 -0.55 8.34 8.35 1ssgB1 PHE 6 HA 0.04 0.26 0.50 -0.75 4.62 4.66 1ssgB1 PHE 6 HB2 0.01 0.01 0.12 -0.04 3.15 3.26 1ssgB1 PHE 6 HB3 0.03 -0.05 0.03 -0.04 3.06 3.02 1ssgB1 PHE 6 HD2 -0.02 0.07 -0.12 -0.04 7.28 7.17 1ssgB1 PHE 6 HE2 -0.10 0.05 -0.12 -0.04 7.38 7.17 1ssgB1 PHE 6 HZ 0.03 -0.09 -0.09 -0.04 7.32 7.13 1ssgB1 PHE 7 H -0.47 0.48 0.41 -0.55 8.34 8.21 1ssgB1 PHE 7 HA -0.18 0.20 1.06 -0.75 4.62 4.95 1ssgB1 PHE 7 HB2 -0.09 0.19 -0.10 -0.04 3.15 3.10 1ssgB1 PHE 7 HB3 -0.19 -0.09 0.07 -0.04 3.06 2.81 1ssgB1 PHE 7 HD2 -0.13 -0.03 -0.24 -0.04 7.28 6.83 1ssgB1 PHE 7 HE2 -0.43 -0.07 -0.23 -0.04 7.38 6.61 1ssgB1 PHE 7 HZ -1.17 -0.09 -0.25 -0.04 7.32 5.76 1ssgB1 VAL 8 H -0.55 0.61 0.18 -0.55 8.24 7.93 1ssgB1 VAL 8 HA -0.15 0.13 1.12 -0.75 4.13 4.47 1ssgB1 VAL 8 HB -0.22 0.02 0.05 -0.04 2.12 1.93 1ssgB1 VAL 8 HG13 0.02 -0.05 -0.29 -0.04 0.97 0.62 1ssgB1 VAL 8 HG23 -0.20 -0.00 -0.19 -0.04 0.95 0.52 1ssgB1 GLY 9 H -0.03 0.57 0.31 -0.55 8.43 8.74 1ssgB1 GLY 9 HA2 -0.21 0.26 1.07 -0.51 4.01 4.62 1ssgB1 GLY 9 HA3 -0.12 -0.05 0.31 -0.51 4.01 3.65 1ssgB1 GLY 10 H -0.09 0.73 0.35 -0.55 8.43 8.87 1ssgB1 GLY 10 HA2 -0.13 0.09 0.99 -0.51 4.01 4.45 1ssgB1 GLY 10 HA3 -0.60 0.06 0.36 -0.51 4.01 3.31 1ssgB1 ASN 11 H -0.07 0.78 0.26 -0.55 8.53 8.95 1ssgB1 ASN 11 HA -0.22 0.10 0.82 -0.75 4.76 4.71 1ssgB1 ASN 11 HB2 -0.06 0.03 -0.07 -0.04 2.88 2.74 1ssgB1 ASN 11 HB3 -0.02 -0.01 0.04 -0.04 2.79 2.76 1ssgB1 ASN 11 HD21 -0.46 -0.04 -0.06 -0.04 7.03 6.43 1ssgB1 ASN 11 HD22 -0.04 -0.03 -0.08 -0.04 7.74 7.55 1ssgB1 TRP 12 H -0.13 0.60 0.26 -0.55 7.97 8.15 1ssgB1 TRP 12 HA -0.10 0.03 0.20 -0.75 4.62 4.00 1ssgB1 TRP 12 HB2 -0.03 0.14 0.13 -0.04 3.23 3.43 1ssgB1 TRP 12 HB3 -0.04 -0.05 0.01 -0.04 3.23 3.10 1ssgB1 TRP 12 HD1 -0.21 -0.11 -0.42 -0.04 7.22 6.44 1ssgB1 TRP 12 HE1 -0.25 0.06 -0.12 -0.04 10.20 9.85 1ssgB1 TRP 12 HE3 0.02 -0.02 0.03 -0.04 7.59 7.59 1ssgB1 TRP 12 HZ2 -0.04 0.05 -0.08 -0.04 7.44 7.32 1ssgB1 TRP 12 HZ3 0.07 -0.03 -0.05 -0.04 7.13 7.07 1ssgB1 TRP 12 HH2 0.01 0.05 -0.05 -0.04 7.19 7.15 1ssgB1 LYS 13 H 0.03 -0.00 -0.33 -0.55 8.42 7.56 1ssgB1 LYS 13 HA -0.03 -0.02 0.20 -0.75 4.32 3.72 1ssgB1 LYS 13 HB2 0.03 0.16 0.04 -0.04 1.87 2.07 1ssgB1 LYS 13 HB3 -0.01 -0.07 0.12 -0.04 1.79 1.79 1ssgB1 LYS 13 HG2 -0.07 -0.03 -0.19 -0.04 1.46 1.14 1ssgB1 LYS 13 HG3 0.01 0.11 -0.32 -0.04 1.46 1.22 1ssgB1 LYS 13 HD2 0.01 0.03 -0.04 -0.04 1.69 1.64 1ssgB1 LYS 13 HD3 -0.10 -0.04 -0.03 -0.04 1.68 1.47 1ssgB1 LYS 13 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 1ssgB1 LYS 13 HE3 0.02 -0.02 -0.02 -0.04 2.99 2.93 1ssgB1 MET 14 H 0.04 0.12 0.08 -0.55 8.47 8.15 1ssgB1 MET 14 HA 0.07 0.11 0.69 -0.75 4.52 4.63 1ssgB1 MET 14 HB2 0.03 -0.05 0.06 -0.04 2.15 2.15 1ssgB1 MET 14 HB3 0.04 0.01 0.23 -0.04 2.03 2.27 1ssgB1 MET 14 HG2 0.04 0.04 -0.03 -0.04 2.63 2.64 1ssgB1 MET 14 HG3 0.03 -0.02 0.03 -0.04 2.56 2.55 1ssgB1 MET 14 HE3 0.04 0.00 0.03 -0.04 2.10 2.13 1ssgB1 ASN 15 H 0.12 0.42 0.05 -0.55 8.53 8.58 1ssgB1 ASN 15 HA 0.03 0.09 0.86 -0.75 4.76 4.98 1ssgB1 ASN 15 HB2 0.04 0.25 -0.10 -0.04 2.88 3.03 1ssgB1 ASN 15 HB3 -0.04 -0.08 -0.03 -0.04 2.79 2.59 1ssgB1 ASN 15 HD21 0.03 -0.11 -0.13 -0.04 7.03 6.78 1ssgB1 ASN 15 HD22 0.05 0.22 -0.22 -0.04 7.74 7.75 1ssgB1 GLY 16 H -0.04 0.08 0.10 -0.55 8.43 8.03 1ssgB1 GLY 16 HA2 -0.14 -0.07 0.40 -0.51 4.01 3.69 1ssgB1 GLY 16 HA3 -0.18 0.20 0.60 -0.51 4.01 4.12 1ssgB1 ASP 17 H -0.17 0.00 0.22 -0.55 8.40 7.90 1ssgB1 ASP 17 HA -0.24 0.31 0.36 -0.75 4.63 4.31 1ssgB1 ASP 17 HB2 -0.06 -0.06 0.24 -0.04 2.71 2.78 1ssgB1 ASP 17 HB3 -0.01 0.18 0.14 -0.04 2.70 2.96 1ssgB1 LYS 18 H -0.25 0.25 0.16 -0.55 8.42 8.02 1ssgB1 LYS 18 HA -0.89 0.12 0.18 -0.75 4.32 2.98 1ssgB1 LYS 18 HB2 -0.23 -0.02 0.18 -0.04 1.87 1.76 1ssgB1 LYS 18 HB3 -0.32 0.08 -0.03 -0.04 1.79 1.48 1ssgB1 LYS 18 HG2 -1.51 0.01 0.06 -0.04 1.46 -0.02 1ssgB1 LYS 18 HG3 -0.26 0.02 0.05 -0.04 1.46 1.24 1ssgB1 LYS 18 HD2 -0.19 -0.00 0.01 -0.04 1.69 1.46 1ssgB1 LYS 18 HD3 -0.47 0.05 0.01 -0.04 1.68 1.23 1ssgB1 LYS 18 HE2 0.01 0.05 0.01 -0.04 2.99 3.02 1ssgB1 LYS 18 HE3 -0.11 -0.01 0.03 -0.04 2.99 2.86 1ssgB1 LYS 19 H -0.17 0.00 -0.28 -0.55 8.42 7.42 1ssgB1 LYS 19 HA -0.05 0.21 0.53 -0.75 4.32 4.25 1ssgB1 LYS 19 HB2 -0.05 0.09 0.05 -0.04 1.87 1.92 1ssgB1 LYS 19 HB3 -0.08 -0.06 0.08 -0.04 1.79 1.69 1ssgB1 LYS 19 HG2 -0.06 -0.05 -0.19 -0.04 1.46 1.12 1ssgB1 LYS 19 HG3 -0.05 0.03 -0.15 -0.04 1.46 1.24 1ssgB1 LYS 19 HD2 -0.04 0.00 -0.01 -0.04 1.69 1.60 1ssgB1 LYS 19 HD3 -0.04 0.01 -0.03 -0.04 1.68 1.57 1ssgB1 LYS 19 HE2 -0.04 0.00 -0.03 -0.04 2.99 2.89 1ssgB1 LYS 19 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 1ssgB1 SER 20 H -0.15 0.02 -0.10 -0.55 8.46 7.68 1ssgB1 SER 20 HA -0.10 0.16 0.44 -0.75 4.49 4.24 1ssgB1 SER 20 HB2 -0.11 0.11 0.11 -0.04 3.95 4.02 1ssgB1 SER 20 HB3 -0.11 -0.07 0.15 -0.04 3.93 3.86 1ssgB1 LEU 21 H -0.23 0.55 0.04 -0.55 8.37 8.19 1ssgB1 LEU 21 HA -0.40 0.09 0.52 -0.75 4.35 3.80 1ssgB1 LEU 21 HB2 -0.30 0.14 0.02 -0.04 1.64 1.46 1ssgB1 LEU 21 HB3 -0.02 0.06 -0.11 -0.04 1.64 1.53 1ssgB1 LEU 21 HG -0.73 0.04 -0.01 -0.04 1.64 0.90 1ssgB1 LEU 21 HD13 -0.62 -0.02 -0.05 -0.04 0.93 0.20 1ssgB1 LEU 21 HD23 -0.24 0.00 -0.07 -0.04 0.89 0.55 1ssgB1 GLY 22 H 0.03 0.25 -0.37 -0.55 8.43 7.79 1ssgB1 GLY 22 HA2 0.14 0.08 0.48 -0.51 4.01 4.21 1ssgB1 GLY 22 HA3 0.16 0.11 0.31 -0.51 4.01 4.09 1ssgB1 GLU 23 H -0.03 0.33 -0.31 -0.55 8.60 8.04 1ssgB1 GLU 23 HA 0.03 0.07 0.51 -0.75 4.29 4.15 1ssgB1 GLU 23 HB2 -0.05 0.12 0.16 -0.04 2.09 2.28 1ssgB1 GLU 23 HB3 -0.01 -0.03 0.01 -0.04 1.99 1.91 1ssgB1 GLU 23 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.29 1ssgB1 GLU 23 HG3 -0.03 0.10 0.09 -0.04 2.34 2.46 1ssgB1 LEU 24 H -0.11 0.36 -0.10 -0.55 8.37 7.98 1ssgB1 LEU 24 HA -0.07 0.03 0.45 -0.75 4.35 4.02 1ssgB1 LEU 24 HB2 -0.28 0.04 0.18 -0.04 1.64 1.54 1ssgB1 LEU 24 HB3 -0.35 0.03 0.21 -0.04 1.64 1.49 1ssgB1 LEU 24 HG -0.17 0.04 -0.01 -0.04 1.64 1.45 1ssgB1 LEU 24 HD13 -0.76 0.01 0.02 -0.04 0.93 0.15 1ssgB1 LEU 24 HD23 -0.15 0.00 -0.21 -0.04 0.89 0.49 1ssgB1 ILE 25 H -0.05 0.61 -0.09 -0.55 8.25 8.17 1ssgB1 ILE 25 HA 0.10 0.00 0.36 -0.75 4.18 3.88 1ssgB1 ILE 25 HB 0.02 0.11 0.10 -0.04 1.89 2.08 1ssgB1 ILE 25 HG12 0.24 -0.00 0.01 -0.04 1.49 1.70 1ssgB1 ILE 25 HG13 0.11 -0.05 0.05 -0.04 1.21 1.28 1ssgB1 ILE 25 HG23 0.02 -0.02 -0.31 -0.04 0.93 0.58 1ssgB1 ILE 25 HD13 0.13 -0.02 -0.06 -0.04 0.88 0.89 1ssgB1 HIS 26 H 0.11 0.27 -0.49 -0.55 8.41 7.77 1ssgB1 HIS 26 HA 0.00 0.07 0.36 -0.75 4.63 4.31 1ssgB1 HIS 26 HB2 -0.00 0.08 0.11 -0.04 3.26 3.40 1ssgB1 HIS 26 HB3 -0.01 0.02 0.17 -0.04 3.20 3.33 1ssgB1 HIS 26 HD2 -0.00 -0.02 -0.12 -0.04 6.97 6.78 1ssgB1 HIS 26 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.68 1ssgB1 THR 27 H 0.06 0.48 -0.11 -0.55 8.28 8.17 1ssgB1 THR 27 HA -0.07 0.00 0.47 -0.75 4.39 4.04 1ssgB1 THR 27 HB 0.02 0.17 0.20 -0.04 4.32 4.66 1ssgB1 THR 27 HG23 0.01 -0.03 -0.07 -0.04 1.22 1.09 1ssgB1 LEU 28 H 0.03 0.52 -0.09 -0.55 8.37 8.29 1ssgB1 LEU 28 HA 0.05 -0.04 0.38 -0.75 4.35 3.98 1ssgB1 LEU 28 HB2 0.10 0.14 0.12 -0.04 1.64 1.95 1ssgB1 LEU 28 HB3 0.09 0.06 -0.06 -0.04 1.64 1.69 1ssgB1 LEU 28 HG 0.27 -0.00 -0.04 -0.04 1.64 1.82 1ssgB1 LEU 28 HD13 0.28 -0.01 -0.09 -0.04 0.93 1.07 1ssgB1 LEU 28 HD23 0.14 -0.02 -0.05 -0.04 0.89 0.92 1ssgB1 ASN 29 H -0.02 0.56 -0.16 -0.55 8.53 8.36 1ssgB1 ASN 29 HA -0.01 -0.01 0.45 -0.75 4.76 4.44 1ssgB1 ASN 29 HB2 -0.08 0.11 0.13 -0.04 2.88 2.99 1ssgB1 ASN 29 HB3 -0.04 -0.06 0.04 -0.04 2.79 2.69 1ssgB1 ASN 29 HD21 0.01 0.36 0.04 -0.04 7.03 7.40 1ssgB1 ASN 29 HD22 0.03 -0.08 -0.01 -0.04 7.74 7.63 1ssgB1 GLY 30 H -0.12 0.35 -0.39 -0.55 8.43 7.73 1ssgB1 GLY 30 HA2 -0.07 0.09 0.72 -0.51 4.01 4.24 1ssgB1 GLY 30 HA3 -0.13 -0.06 0.31 -0.51 4.01 3.61 1ssgB1 ALA 31 H -0.04 0.25 -0.19 -0.55 8.40 7.88 1ssgB1 ALA 31 HA -0.02 -0.08 0.38 -0.75 4.34 3.86 1ssgB1 ALA 31 HB3 -0.01 0.02 0.01 -0.04 1.41 1.39 1ssgB1 LYS 32 H -0.02 0.04 0.15 -0.55 8.42 8.04 1ssgB1 LYS 32 HA -0.02 0.12 0.65 -0.75 4.32 4.31 1ssgB1 LYS 32 HB2 -0.01 -0.07 0.16 -0.04 1.87 1.91 1ssgB1 LYS 32 HB3 -0.02 -0.00 0.01 -0.04 1.79 1.74 1ssgB1 LYS 32 HG2 -0.01 0.04 0.04 -0.04 1.46 1.49 1ssgB1 LYS 32 HG3 -0.01 0.03 0.09 -0.04 1.46 1.52 1ssgB1 LYS 32 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 1ssgB1 LYS 32 HD3 -0.01 -0.01 0.01 -0.04 1.68 1.62 1ssgB1 LYS 32 HE2 -0.01 -0.04 0.01 -0.04 2.99 2.91 1ssgB1 LYS 32 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1ssgB1 LEU 33 H -0.02 0.29 0.16 -0.55 8.37 8.26 1ssgB1 LEU 33 HA -0.02 0.10 0.81 -0.75 4.35 4.49 1ssgB1 LEU 33 HB2 -0.02 0.02 -0.12 -0.04 1.64 1.48 1ssgB1 LEU 33 HB3 -0.02 0.03 -0.06 -0.04 1.64 1.54 1ssgB1 LEU 33 HG -0.02 0.13 -0.55 -0.04 1.64 1.16 1ssgB1 LEU 33 HD13 -0.01 0.03 -0.07 -0.04 0.93 0.84 1ssgB1 LEU 33 HD23 -0.05 0.01 -0.17 -0.04 0.89 0.64 1ssgB1 SER 34 H 0.00 0.13 0.04 -0.55 8.46 8.09 1ssgB1 SER 34 HA -0.07 0.06 0.64 -0.75 4.49 4.37 1ssgB1 SER 34 HB2 0.02 -0.05 -0.03 -0.04 3.95 3.85 1ssgB1 SER 34 HB3 -0.24 0.02 0.09 -0.04 3.93 3.76 1ssgB1 ALA 35 H -0.04 0.12 0.20 -0.55 8.40 8.14 1ssgB1 ALA 35 HA 0.01 0.18 0.45 -0.75 4.34 4.22 1ssgB1 ALA 35 HB3 -0.00 0.00 0.10 -0.04 1.41 1.47 1ssgB1 ASP 36 H 0.01 -0.06 -0.21 -0.55 8.40 7.59 1ssgB1 ASP 36 HA 0.08 0.06 0.38 -0.75 4.63 4.39 1ssgB1 ASP 36 HB2 0.10 -0.14 -0.01 -0.04 2.71 2.62 1ssgB1 ASP 36 HB3 0.19 0.05 -0.16 -0.04 2.70 2.74 1ssgB1 THR 37 H 0.08 0.28 -0.52 -0.55 8.28 7.58 1ssgB1 THR 37 HA 0.17 0.25 0.72 -0.75 4.39 4.78 1ssgB1 THR 37 HB 0.05 0.03 0.04 -0.04 4.32 4.40 1ssgB1 THR 37 HG23 -0.00 -0.04 -0.22 -0.04 1.22 0.92 1ssgB1 GLU 38 H 0.01 0.74 0.35 -0.55 8.60 9.16 1ssgB1 GLU 38 HA -0.02 0.14 0.77 -0.75 4.29 4.42 1ssgB1 GLU 38 HB2 0.13 0.06 0.06 -0.04 2.09 2.30 1ssgB1 GLU 38 HB3 0.10 -0.05 0.20 -0.04 1.99 2.19 1ssgB1 GLU 38 HG2 -0.07 -0.07 -0.27 -0.04 2.34 1.89 1ssgB1 GLU 38 HG3 0.12 0.04 -0.00 -0.04 2.34 2.46 1ssgB1 VAL 39 H -0.12 0.29 0.23 -0.55 8.24 8.10 1ssgB1 VAL 39 HA -0.34 0.39 0.82 -0.75 4.13 4.25 1ssgB1 VAL 39 HB -0.06 0.02 0.12 -0.04 2.12 2.16 1ssgB1 VAL 39 HG13 0.01 -0.02 -0.08 -0.04 0.97 0.84 1ssgB1 VAL 39 HG23 -0.11 0.05 -0.16 -0.04 0.95 0.68 1ssgB1 VAL 40 H -0.30 0.42 0.36 -0.55 8.24 8.17 1ssgB1 VAL 40 HA -0.20 0.20 0.68 -0.75 4.13 4.06 1ssgB1 VAL 40 HB -0.56 -0.08 -0.08 -0.04 2.12 1.35 1ssgB1 VAL 40 HG13 -0.39 -0.04 -0.49 -0.04 0.97 0.00 1ssgB1 VAL 40 HG23 -0.89 0.02 -0.39 -0.04 0.95 -0.34 1ssgB1 CYS 41 H -0.19 0.71 0.14 -0.55 8.50 8.62 1ssgB1 CYS 41 HA -0.41 0.17 1.12 -0.75 4.58 4.70 1ssgB1 CYS 41 HB2 -0.31 0.08 0.15 -0.04 2.97 2.85 1ssgB1 CYS 41 HB3 -0.95 -0.03 -0.03 -0.04 2.97 1.91 1ssgB1 GLY 42 H -0.59 0.71 0.29 -0.55 8.43 8.29 1ssgB1 GLY 42 HA2 -0.30 0.37 0.82 -0.51 4.01 4.39 1ssgB1 GLY 42 HA3 -0.30 -0.12 0.29 -0.51 4.01 3.37 1ssgB1 ALA 43 H -0.30 0.44 0.24 -0.55 8.40 8.24 1ssgB1 ALA 43 HA -0.04 0.14 0.69 -0.75 4.34 4.38 1ssgB1 ALA 43 HB3 -0.01 0.01 -0.07 -0.04 1.41 1.29 1ssgB1 PRO 44 HA 0.06 0.01 0.53 -0.51 4.44 4.52 1ssgB1 PRO 44 HB2 0.22 -0.10 0.00 -0.04 2.28 2.36 1ssgB1 PRO 44 HB3 0.10 0.01 0.12 -0.04 2.02 2.21 1ssgB1 PRO 44 HG2 0.38 0.17 0.12 -0.04 2.03 2.66 1ssgB1 PRO 44 HG3 0.22 0.24 0.24 -0.04 2.03 2.68 1ssgB1 PRO 44 HD2 0.59 0.06 0.18 -0.04 3.68 4.47 1ssgB1 PRO 44 HD3 0.50 0.20 0.23 -0.04 3.65 4.55 1ssgB1 SER 45 H -0.01 0.14 0.21 -0.55 8.46 8.25 1ssgB1 SER 45 HA 0.00 0.13 0.39 -0.75 4.49 4.25 1ssgB1 SER 45 HB2 -0.03 0.06 0.05 -0.04 3.95 3.99 1ssgB1 SER 45 HB3 -0.03 0.03 0.18 -0.04 3.93 4.06 1ssgB1 ILE 46 H -0.10 0.07 -0.15 -0.55 8.25 7.52 1ssgB1 ILE 46 HA -0.12 0.10 0.37 -0.75 4.18 3.78 1ssgB1 ILE 46 HB -0.20 -0.02 0.08 -0.04 1.89 1.72 1ssgB1 ILE 46 HG12 -0.33 0.01 0.08 -0.04 1.49 1.20 1ssgB1 ILE 46 HG13 -0.16 0.02 0.09 -0.04 1.21 1.12 1ssgB1 ILE 46 HG23 -0.79 -0.01 -0.21 -0.04 0.93 -0.12 1ssgB1 ILE 46 HD13 -0.19 0.00 0.01 -0.04 0.88 0.66 1ssgB1 TYR 47 H 0.04 0.51 -0.59 -0.55 8.29 7.70 1ssgB1 TYR 47 HA 0.11 0.14 0.85 -0.75 4.56 4.91 1ssgB1 TYR 47 HB2 0.22 0.12 -0.03 -0.04 3.06 3.32 1ssgB1 TYR 47 HB3 0.31 -0.05 0.09 -0.04 2.98 3.29 1ssgB1 TYR 47 HD2 -0.02 0.06 -0.05 -0.04 7.15 7.10 1ssgB1 TYR 47 HE2 -0.08 0.10 -0.07 -0.04 6.85 6.75 1ssgB1 LEU 48 H 0.10 0.54 -0.03 -0.55 8.37 8.43 1ssgB1 LEU 48 HA 0.12 0.05 0.32 -0.75 4.35 4.08 1ssgB1 LEU 48 HB2 0.05 0.09 0.19 -0.04 1.64 1.92 1ssgB1 LEU 48 HB3 0.04 0.06 -0.05 -0.04 1.64 1.66 1ssgB1 LEU 48 HG 0.04 0.06 -0.12 -0.04 1.64 1.58 1ssgB1 LEU 48 HD13 0.01 -0.03 0.07 -0.04 0.93 0.94 1ssgB1 LEU 48 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1ssgB1 ASP 49 H 0.11 0.10 -0.13 -0.55 8.40 7.93 1ssgB1 ASP 49 HA 0.07 0.26 0.46 -0.75 4.63 4.67 1ssgB1 ASP 49 HB2 0.07 -0.00 0.09 -0.04 2.71 2.83 1ssgB1 ASP 49 HB3 0.12 -0.07 0.03 -0.04 2.70 2.74 1ssgB1 PHE 50 H 0.31 0.01 -0.27 -0.55 8.34 7.85 1ssgB1 PHE 50 HA 0.08 0.09 0.48 -0.75 4.62 4.51 1ssgB1 PHE 50 HB2 0.13 -0.02 0.09 -0.04 3.15 3.31 1ssgB1 PHE 50 HB3 0.20 0.02 0.13 -0.04 3.06 3.37 1ssgB1 PHE 50 HD2 0.08 0.03 -0.05 -0.04 7.28 7.30 1ssgB1 PHE 50 HE2 -0.03 -0.04 -0.11 -0.04 7.38 7.15 1ssgB1 PHE 50 HZ -0.04 0.04 0.05 -0.04 7.32 7.33 1ssgB1 ALA 51 H 0.29 0.60 -0.14 -0.55 8.40 8.61 1ssgB1 ALA 51 HA -0.04 -0.04 0.30 -0.75 4.34 3.81 1ssgB1 ALA 51 HB3 0.23 0.01 0.06 -0.04 1.41 1.67 1ssgB1 ARG 52 H 0.05 0.45 -0.16 -0.55 8.46 8.25 1ssgB1 ARG 52 HA 0.01 0.06 0.38 -0.75 4.34 4.03 1ssgB1 ARG 52 HB2 0.03 -0.10 0.07 -0.04 1.90 1.86 1ssgB1 ARG 52 HB3 0.03 0.05 0.15 -0.04 1.80 1.99 1ssgB1 ARG 52 HG2 0.03 0.13 -0.00 -0.04 1.67 1.79 1ssgB1 ARG 52 HG3 0.02 -0.03 -0.18 -0.04 1.67 1.43 1ssgB1 ARG 52 HD2 0.03 -0.17 -0.06 -0.04 3.22 2.98 1ssgB1 ARG 52 HD3 0.03 0.14 0.02 -0.04 3.22 3.37 1ssgB1 GLN 53 H -0.02 0.35 -0.23 -0.55 8.47 8.02 1ssgB1 GLN 53 HA -0.01 0.03 0.45 -0.75 4.36 4.07 1ssgB1 GLN 53 HB2 -0.05 0.10 0.24 -0.04 2.15 2.40 1ssgB1 GLN 53 HB3 -0.06 -0.08 -0.06 -0.04 2.02 1.79 1ssgB1 GLN 53 HG2 0.01 -0.06 0.04 -0.04 2.40 2.36 1ssgB1 GLN 53 HG3 0.02 0.04 0.06 -0.04 2.39 2.46 1ssgB1 GLN 53 HE21 0.09 -0.15 -0.12 -0.04 6.97 6.75 1ssgB1 GLN 53 HE22 0.06 0.11 -0.05 -0.04 7.69 7.77 1ssgB1 LYS 54 H -0.20 0.28 -0.22 -0.55 8.42 7.72 1ssgB1 LYS 54 HA -0.09 0.05 0.43 -0.75 4.32 3.95 1ssgB1 LYS 54 HB2 -0.33 -0.00 0.05 -0.04 1.87 1.55 1ssgB1 LYS 54 HB3 -0.15 -0.07 -0.03 -0.04 1.79 1.50 1ssgB1 LYS 54 HG2 -0.55 0.12 0.02 -0.04 1.46 1.02 1ssgB1 LYS 54 HG3 -0.88 -0.12 -0.03 -0.04 1.46 0.39 1ssgB1 LYS 54 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.51 1ssgB1 LYS 54 HD3 -0.10 0.08 -0.09 -0.04 1.68 1.54 1ssgB1 LYS 54 HE2 -0.02 0.00 -0.03 -0.04 2.99 2.90 1ssgB1 LYS 54 HE3 0.09 -0.08 -0.02 -0.04 2.99 2.95 1ssgB1 LEU 55 H -0.04 0.56 0.06 -0.55 8.37 8.40 1ssgB1 LEU 55 HA 0.02 -0.09 0.52 -0.75 4.35 4.05 1ssgB1 LEU 55 HB2 0.02 0.15 0.08 -0.04 1.64 1.86 1ssgB1 LEU 55 HB3 0.04 0.13 -0.03 -0.04 1.64 1.73 1ssgB1 LEU 55 HG 0.11 -0.09 0.05 -0.04 1.64 1.67 1ssgB1 LEU 55 HD13 0.09 -0.01 -0.09 -0.04 0.93 0.87 1ssgB1 LEU 55 HD23 0.13 -0.02 0.00 -0.04 0.89 0.96 1ssgB1 ASP 56 H 0.02 0.02 0.17 -0.55 8.40 8.06 1ssgB1 ASP 56 HA 0.01 0.06 0.53 -0.75 4.63 4.47 1ssgB1 ASP 56 HB2 0.01 0.06 0.20 -0.04 2.71 2.94 1ssgB1 ASP 56 HB3 0.02 -0.06 0.04 -0.04 2.70 2.65 1ssgB1 ALA 57 H 0.01 0.09 0.19 -0.55 8.40 8.15 1ssgB1 ALA 57 HA 0.02 0.21 0.29 -0.75 4.34 4.12 1ssgB1 ALA 57 HB3 0.02 -0.01 0.12 -0.04 1.41 1.50 1ssgB1 LYS 58 H 0.02 -0.04 -0.40 -0.55 8.42 7.44 1ssgB1 LYS 58 HA 0.04 0.09 0.39 -0.75 4.32 4.09 1ssgB1 LYS 58 HB2 0.02 -0.01 -0.02 -0.04 1.87 1.81 1ssgB1 LYS 58 HB3 0.02 0.04 0.10 -0.04 1.79 1.91 1ssgB1 LYS 58 HG2 0.02 0.03 -0.01 -0.04 1.46 1.46 1ssgB1 LYS 58 HG3 0.02 -0.08 0.01 -0.04 1.46 1.36 1ssgB1 LYS 58 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1ssgB1 LYS 58 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 1ssgB1 LYS 58 HE2 0.01 -0.03 0.02 -0.04 2.99 2.95 1ssgB1 LYS 58 HE3 0.01 0.04 0.02 -0.04 2.99 3.01 1ssgB1 ILE 59 H 0.03 0.59 -0.39 -0.55 8.25 7.93 1ssgB1 ILE 59 HA 0.01 0.15 0.95 -0.75 4.18 4.53 1ssgB1 ILE 59 HB 0.03 0.05 0.03 -0.04 1.89 1.96 1ssgB1 ILE 59 HG12 0.01 0.05 -0.10 -0.04 1.49 1.40 1ssgB1 ILE 59 HG13 0.02 -0.10 -0.21 -0.04 1.21 0.87 1ssgB1 ILE 59 HG23 0.03 0.01 -0.19 -0.04 0.93 0.73 1ssgB1 ILE 59 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.77 1ssgB1 GLY 60 H -0.02 0.57 0.29 -0.55 8.43 8.72 1ssgB1 GLY 60 HA2 0.13 0.17 0.37 -0.51 4.01 4.17 1ssgB1 GLY 60 HA3 0.14 -0.00 0.33 -0.51 4.01 3.97 1ssgB1 VAL 61 H 0.18 0.18 0.24 -0.55 8.24 8.29 1ssgB1 VAL 61 HA -0.09 0.24 0.97 -0.75 4.13 4.49 1ssgB1 VAL 61 HB 0.04 -0.04 0.17 -0.04 2.12 2.25 1ssgB1 VAL 61 HG13 -0.04 -0.00 -0.07 -0.04 0.97 0.81 1ssgB1 VAL 61 HG23 -0.00 0.04 -0.19 -0.04 0.95 0.76 1ssgB1 ALA 62 H -0.14 0.71 0.20 -0.55 8.40 8.62 1ssgB1 ALA 62 HA 0.14 0.36 0.90 -0.75 4.34 4.99 1ssgB1 ALA 62 HB3 0.01 -0.03 -0.32 -0.04 1.41 1.03 1ssgB1 ALA 63 H 0.04 0.58 0.29 -0.55 8.40 8.77 1ssgB1 ALA 63 HA -0.02 0.13 0.75 -0.75 4.34 4.45 1ssgB1 ALA 63 HB3 -0.00 0.03 0.16 -0.04 1.41 1.55 1ssgB1 GLN 64 H -0.04 0.19 0.15 -0.55 8.47 8.23 1ssgB1 GLN 64 HA -0.05 0.07 0.52 -0.75 4.36 4.14 1ssgB1 GLN 64 HB2 -0.05 -0.02 0.03 -0.04 2.15 2.07 1ssgB1 GLN 64 HB3 -0.08 -0.07 0.05 -0.04 2.02 1.88 1ssgB1 GLN 64 HG2 -0.10 -0.07 -0.11 -0.04 2.40 2.07 1ssgB1 GLN 64 HG3 -0.09 0.14 -0.36 -0.04 2.39 2.05 1ssgB1 GLN 64 HE21 0.12 0.46 -0.04 -0.04 6.97 7.46 1ssgB1 GLN 64 HE22 -0.03 0.29 -0.43 -0.04 7.69 7.48 1ssgB1 ASN 65 H -0.03 0.18 -0.14 -0.55 8.53 8.00 1ssgB1 ASN 65 HA -0.01 0.23 0.45 -0.75 4.76 4.67 1ssgB1 ASN 65 HB2 -0.04 0.10 -0.09 -0.04 2.88 2.80 1ssgB1 ASN 65 HB3 -0.06 -0.08 -0.09 -0.04 2.79 2.52 1ssgB1 ASN 65 HD21 -0.04 0.02 -0.03 -0.04 7.03 6.94 1ssgB1 ASN 65 HD22 -0.09 -0.04 -0.06 -0.04 7.74 7.51 1ssgB1 CYS 66 H -0.02 0.28 0.18 -0.55 8.50 8.39 1ssgB1 CYS 66 HA -0.02 0.05 0.20 -0.75 4.58 4.06 1ssgB1 CYS 66 HB2 -0.05 -0.01 0.11 -0.04 2.97 2.97 1ssgB1 CYS 66 HB3 -0.03 0.05 -0.03 -0.04 2.97 2.91 1ssgB1 TYR 67 H -0.01 0.38 0.33 -0.55 8.29 8.44 1ssgB1 TYR 67 HA -0.16 0.16 0.81 -0.75 4.56 4.61 1ssgB1 TYR 67 HB2 -0.16 -0.01 -0.02 -0.04 3.06 2.83 1ssgB1 TYR 67 HB3 -0.22 0.05 -0.03 -0.04 2.98 2.74 1ssgB1 TYR 67 HD2 -0.38 0.06 -0.04 -0.04 7.15 6.76 1ssgB1 TYR 67 HE2 -1.23 0.02 -0.06 -0.04 6.85 5.55 1ssgB1 LYS 68 H -1.46 0.11 0.09 -0.55 8.42 6.60 1ssgB1 LYS 68 HA -0.43 0.21 0.46 -0.75 4.32 3.81 1ssgB1 LYS 68 HB2 -0.24 0.10 0.00 -0.04 1.87 1.69 1ssgB1 LYS 68 HB3 -0.40 -0.03 -0.14 -0.04 1.79 1.18 1ssgB1 LYS 68 HG2 -1.65 -0.08 0.03 -0.04 1.46 -0.28 1ssgB1 LYS 68 HG3 -0.56 0.05 -0.17 -0.04 1.46 0.73 1ssgB1 LYS 68 HD2 -0.26 0.01 -0.01 -0.04 1.69 1.39 1ssgB1 LYS 68 HD3 -0.42 -0.04 -0.00 -0.04 1.68 1.18 1ssgB1 LYS 68 HE2 -0.28 -0.01 -0.04 -0.04 2.99 2.62 1ssgB1 LYS 68 HE3 -0.18 0.04 -0.03 -0.04 2.99 2.77 1ssgB1 VAL 69 H -0.33 0.14 -0.18 -0.55 8.24 7.32 1ssgB1 VAL 69 HA 0.33 0.24 0.61 -0.75 4.13 4.55 1ssgB1 VAL 69 HB 0.10 0.03 0.11 -0.04 2.12 2.32 1ssgB1 VAL 69 HG13 0.00 0.01 -0.06 -0.04 0.97 0.89 1ssgB1 VAL 69 HG23 -0.02 -0.04 -0.16 -0.04 0.95 0.69 1ssgB1 PRO 70 HA 0.10 -0.06 0.44 -0.51 4.44 4.40 1ssgB1 PRO 70 HB2 0.07 0.04 -0.01 -0.04 2.28 2.34 1ssgB1 PRO 70 HB3 0.08 0.02 0.09 -0.04 2.02 2.18 1ssgB1 PRO 70 HG2 0.04 0.08 0.07 -0.04 2.03 2.18 1ssgB1 PRO 70 HG3 0.11 0.08 0.05 -0.04 2.03 2.23 1ssgB1 PRO 70 HD2 0.11 0.11 0.20 -0.04 3.68 4.06 1ssgB1 PRO 70 HD3 0.22 0.18 0.23 -0.04 3.65 4.24 1ssgB1 LYS 71 H 0.12 0.26 -0.12 -0.55 8.42 8.12 1ssgB1 LYS 71 HA 0.11 0.12 0.52 -0.75 4.32 4.31 1ssgB1 LYS 71 HB2 0.06 -0.05 0.05 -0.04 1.87 1.90 1ssgB1 LYS 71 HB3 0.06 0.12 -0.17 -0.04 1.79 1.76 1ssgB1 LYS 71 HG2 0.06 -0.03 -0.16 -0.04 1.46 1.29 1ssgB1 LYS 71 HG3 0.08 0.00 -0.20 -0.04 1.46 1.30 1ssgB1 LYS 71 HD2 0.04 -0.01 -0.10 -0.04 1.69 1.58 1ssgB1 LYS 71 HD3 0.04 0.01 -0.07 -0.04 1.68 1.62 1ssgB1 LYS 71 HE2 0.03 0.03 -0.07 -0.04 2.99 2.94 1ssgB1 LYS 71 HE3 0.03 -0.00 -0.06 -0.04 2.99 2.92 1ssgB1 GLY 72 H 0.12 0.20 0.11 -0.55 8.43 8.31 1ssgB1 GLY 72 HA2 0.07 0.04 0.28 -0.51 4.01 3.89 1ssgB1 GLY 72 HA3 0.31 0.20 0.63 -0.51 4.01 4.64 1ssgB1 ALA 73 H -0.22 0.19 0.07 -0.55 8.40 7.89 1ssgB1 ALA 73 HA -0.18 0.06 0.53 -0.75 4.34 3.99 1ssgB1 ALA 73 HB3 -0.27 0.02 0.16 -0.04 1.41 1.28 1ssgB1 PHE 74 H -0.03 0.51 0.05 -0.55 8.34 8.31 1ssgB1 PHE 74 HA -0.11 0.17 0.66 -0.75 4.62 4.58 1ssgB1 PHE 74 HB2 -0.14 0.00 -0.05 -0.04 3.15 2.93 1ssgB1 PHE 74 HB3 -0.40 0.01 0.00 -0.04 3.06 2.63 1ssgB1 PHE 74 HD2 -0.07 0.01 -0.28 -0.04 7.28 6.91 1ssgB1 PHE 74 HE2 0.12 0.03 -0.10 -0.04 7.38 7.39 1ssgB1 PHE 74 HZ 0.14 0.01 -0.08 -0.04 7.32 7.35 1ssgB1 THR 75 H -0.06 0.13 -0.06 -0.55 8.28 7.74 1ssgB1 THR 75 HA -0.02 -0.00 0.46 -0.75 4.39 4.07 1ssgB1 THR 75 HB -0.04 0.02 0.10 -0.04 4.32 4.37 1ssgB1 THR 75 HG23 -0.03 0.01 -0.03 -0.04 1.22 1.13 1ssgB1 GLY 76 H -0.03 0.13 0.21 -0.55 8.43 8.20 1ssgB1 GLY 76 HA2 -0.05 -0.03 0.33 -0.51 4.01 3.76 1ssgB1 GLY 76 HA3 -0.06 0.14 0.56 -0.51 4.01 4.14 1ssgB1 GLU 77 H -0.04 0.45 -0.09 -0.55 8.60 8.37 1ssgB1 GLU 77 HA -0.08 0.09 0.65 -0.75 4.29 4.20 1ssgB1 GLU 77 HB2 -0.10 0.08 0.00 -0.04 2.09 2.04 1ssgB1 GLU 77 HB3 -0.13 -0.03 -0.00 -0.04 1.99 1.78 1ssgB1 GLU 77 HG2 -0.16 0.07 -0.26 -0.04 2.34 1.95 1ssgB1 GLU 77 HG3 -0.52 -0.04 -0.09 -0.04 2.34 1.64 1ssgB1 ILE 78 H -0.04 0.17 0.18 -0.55 8.25 8.01 1ssgB1 ILE 78 HA -0.00 0.20 0.79 -0.75 4.18 4.41 1ssgB1 ILE 78 HB -0.01 0.01 0.11 -0.04 1.89 1.96 1ssgB1 ILE 78 HG12 -0.03 -0.03 0.05 -0.04 1.49 1.43 1ssgB1 ILE 78 HG13 -0.02 -0.04 0.01 -0.04 1.21 1.11 1ssgB1 ILE 78 HG23 -0.02 0.01 -0.12 -0.04 0.93 0.76 1ssgB1 ILE 78 HD13 -0.02 0.02 0.04 -0.04 0.88 0.88 1ssgB1 SER 79 H -0.00 0.15 0.21 -0.55 8.46 8.27 1ssgB1 SER 79 HA -0.07 0.18 0.90 -0.75 4.49 4.75 1ssgB1 SER 79 HB2 -0.05 0.10 0.11 -0.04 3.95 4.07 1ssgB1 SER 79 HB3 0.01 0.08 -0.06 -0.04 3.93 3.92 1ssgB1 PRO 80 HA -0.02 0.06 0.48 -0.51 4.44 4.45 1ssgB1 PRO 80 HB2 0.08 0.07 -0.05 -0.04 2.28 2.34 1ssgB1 PRO 80 HB3 0.01 0.13 0.02 -0.04 2.02 2.13 1ssgB1 PRO 80 HG2 -0.14 0.11 -0.13 -0.04 2.03 1.83 1ssgB1 PRO 80 HG3 -0.10 0.04 0.01 -0.04 2.03 1.95 1ssgB1 PRO 80 HD2 -0.30 0.12 0.08 -0.04 3.68 3.53 1ssgB1 PRO 80 HD3 -0.21 0.20 0.21 -0.04 3.65 3.81 1ssgB1 ALA 81 H 0.03 0.12 -0.24 -0.55 8.40 7.77 1ssgB1 ALA 81 HA 0.02 0.17 0.35 -0.75 4.34 4.13 1ssgB1 ALA 81 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 1ssgB1 MET 82 H 0.01 0.13 -0.28 -0.55 8.47 7.78 1ssgB1 MET 82 HA 0.01 0.09 0.47 -0.75 4.52 4.34 1ssgB1 MET 82 HB2 0.00 0.04 0.19 -0.04 2.15 2.34 1ssgB1 MET 82 HB3 0.01 0.01 0.05 -0.04 2.03 2.06 1ssgB1 MET 82 HG2 0.01 0.05 0.05 -0.04 2.63 2.71 1ssgB1 MET 82 HG3 0.01 -0.01 0.12 -0.04 2.56 2.63 1ssgB1 MET 82 HE3 0.02 0.04 0.07 -0.04 2.10 2.19 1ssgB1 ILE 83 H -0.00 0.37 -0.03 -0.55 8.25 8.04 1ssgB1 ILE 83 HA 0.01 -0.03 0.36 -0.75 4.18 3.76 1ssgB1 ILE 83 HB -0.00 0.07 0.14 -0.04 1.89 2.06 1ssgB1 ILE 83 HG12 0.00 -0.06 0.02 -0.04 1.49 1.41 1ssgB1 ILE 83 HG13 -0.01 -0.03 -0.00 -0.04 1.21 1.13 1ssgB1 ILE 83 HG23 0.01 0.05 -0.18 -0.04 0.93 0.77 1ssgB1 ILE 83 HD13 -0.01 -0.01 -0.15 -0.04 0.88 0.66 1ssgB1 LYS 84 H -0.00 0.62 -0.09 -0.55 8.42 8.39 1ssgB1 LYS 84 HA -0.01 0.23 0.53 -0.75 4.32 4.31 1ssgB1 LYS 84 HB2 -0.00 0.05 0.15 -0.04 1.87 2.03 1ssgB1 LYS 84 HB3 -0.01 -0.05 -0.05 -0.04 1.79 1.64 1ssgB1 LYS 84 HG2 -0.03 0.01 0.02 -0.04 1.46 1.43 1ssgB1 LYS 84 HG3 -0.03 -0.04 -0.00 -0.04 1.46 1.35 1ssgB1 LYS 84 HD2 -0.03 0.39 0.04 -0.04 1.69 2.05 1ssgB1 LYS 84 HD3 -0.01 -0.15 -0.08 -0.04 1.68 1.40 1ssgB1 LYS 84 HE2 -0.01 -0.10 0.01 -0.04 2.99 2.86 1ssgB1 LYS 84 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.90 1ssgB1 ASP 85 H 0.01 0.31 -0.28 -0.55 8.40 7.89 1ssgB1 ASP 85 HA 0.01 0.02 0.36 -0.75 4.63 4.26 1ssgB1 ASP 85 HB2 0.01 0.07 0.19 -0.04 2.71 2.93 1ssgB1 ASP 85 HB3 0.01 0.08 0.17 -0.04 2.70 2.92 1ssgB1 ILE 86 H 0.02 0.36 -0.33 -0.55 8.25 7.75 1ssgB1 ILE 86 HA 0.02 0.18 0.92 -0.75 4.18 4.55 1ssgB1 ILE 86 HB 0.04 -0.07 0.18 -0.04 1.89 2.00 1ssgB1 ILE 86 HG12 0.03 -0.18 -0.04 -0.04 1.49 1.26 1ssgB1 ILE 86 HG13 0.02 0.25 0.07 -0.04 1.21 1.51 1ssgB1 ILE 86 HG23 0.03 -0.02 -0.07 -0.04 0.93 0.83 1ssgB1 ILE 86 HD13 0.03 -0.03 -0.30 -0.04 0.88 0.55 1ssgB1 GLY 87 H 0.01 0.54 -0.22 -0.55 8.43 8.22 1ssgB1 GLY 87 HA2 0.01 0.07 0.30 -0.51 4.01 3.87 1ssgB1 GLY 87 HA3 0.02 0.03 0.18 -0.51 4.01 3.72 1ssgB1 ALA 88 H 0.02 0.25 -0.10 -0.55 8.40 8.02 1ssgB1 ALA 88 HA 0.05 0.12 0.82 -0.75 4.34 4.57 1ssgB1 ALA 88 HB3 0.04 0.02 0.00 -0.04 1.41 1.44 1ssgB1 ALA 89 H 0.12 0.16 0.28 -0.55 8.40 8.41 1ssgB1 ALA 89 HA -0.08 0.25 0.95 -0.75 4.34 4.70 1ssgB1 ALA 89 HB3 -0.12 0.03 0.07 -0.04 1.41 1.34 1ssgB1 TRP 90 H 0.17 0.28 0.22 -0.55 7.97 8.09 1ssgB1 TRP 90 HA -0.00 0.32 1.02 -0.75 4.62 5.20 1ssgB1 TRP 90 HB2 -0.01 0.05 -0.22 -0.04 3.23 3.02 1ssgB1 TRP 90 HB3 0.02 -0.07 -0.19 -0.04 3.23 2.95 1ssgB1 TRP 90 HD1 0.02 -0.12 -0.17 -0.04 7.22 6.91 1ssgB1 TRP 90 HE1 0.09 0.07 -0.12 -0.04 10.20 10.19 1ssgB1 TRP 90 HE3 0.03 -0.04 -0.50 -0.04 7.59 7.03 1ssgB1 TRP 90 HZ2 0.18 0.05 -0.12 -0.04 7.44 7.51 1ssgB1 TRP 90 HZ3 -0.07 0.06 -0.38 -0.04 7.13 6.70 1ssgB1 TRP 90 HH2 -0.06 0.07 -0.25 -0.04 7.19 6.91 1ssgB1 VAL 91 H 0.26 0.71 0.27 -0.55 8.24 8.93 1ssgB1 VAL 91 HA 0.09 0.10 0.57 -0.75 4.13 4.14 1ssgB1 VAL 91 HB 0.03 0.02 -0.09 -0.04 2.12 2.03 1ssgB1 VAL 91 HG13 0.02 0.03 -0.13 -0.04 0.97 0.84 1ssgB1 VAL 91 HG23 0.01 -0.02 -0.40 -0.04 0.95 0.50 1ssgB1 ILE 92 H 0.04 0.70 0.11 -0.55 8.25 8.55 1ssgB1 ILE 92 HA 0.07 0.21 0.84 -0.75 4.18 4.55 1ssgB1 ILE 92 HB 0.00 0.00 0.15 -0.04 1.89 2.00 1ssgB1 ILE 92 HG12 0.02 0.01 -0.07 -0.04 1.49 1.41 1ssgB1 ILE 92 HG13 0.02 -0.02 -0.18 -0.04 1.21 0.98 1ssgB1 ILE 92 HG23 0.08 -0.03 -0.15 -0.04 0.93 0.78 1ssgB1 ILE 92 HD13 -0.07 -0.02 -0.15 -0.04 0.88 0.61 1ssgB1 LEU 93 H 0.04 0.67 0.23 -0.55 8.37 8.77 1ssgB1 LEU 93 HA 0.01 0.09 0.85 -0.75 4.35 4.55 1ssgB1 LEU 93 HB2 -0.00 0.05 -0.05 -0.04 1.64 1.59 1ssgB1 LEU 93 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.55 1ssgB1 LEU 93 HG 0.01 0.01 -0.54 -0.04 1.64 1.08 1ssgB1 LEU 93 HD13 -0.04 0.01 -0.29 -0.04 0.93 0.57 1ssgB1 LEU 93 HD23 -0.02 0.04 -0.10 -0.04 0.89 0.78 1ssgB1 GLY 94 H 0.01 0.15 0.14 -0.55 8.43 8.18 1ssgB1 GLY 94 HA2 -0.01 0.01 0.31 -0.51 4.01 3.81 1ssgB1 GLY 94 HA3 -0.02 0.18 0.52 -0.51 4.01 4.18 1ssgB1 HIS 95 H 0.11 0.08 -0.33 -0.55 8.41 7.73 1ssgB1 HIS 95 HA -0.02 0.13 0.30 -0.75 4.63 4.29 1ssgB1 HIS 95 HB2 -0.01 0.18 -0.00 -0.04 3.26 3.39 1ssgB1 HIS 95 HB3 0.01 -0.13 -0.01 -0.04 3.20 3.03 1ssgB1 HIS 95 HD2 -0.03 0.11 -0.05 -0.04 6.97 6.95 1ssgB1 HIS 95 HE1 -0.00 0.04 -0.00 -0.04 7.75 7.75 1ssgB1 SER 96 H -0.77 0.17 0.12 -0.55 8.46 7.42 1ssgB1 SER 96 HA -0.07 0.17 0.26 -0.75 4.49 4.10 1ssgB1 SER 96 HB2 -0.07 0.12 0.06 -0.04 3.95 4.01 1ssgB1 SER 96 HB3 -0.24 -0.03 0.12 -0.04 3.93 3.73 1ssgB1 GLU 97 H 0.62 0.08 -0.22 -0.55 8.60 8.53 1ssgB1 GLU 97 HA 0.14 0.05 0.39 -0.75 4.29 4.12 1ssgB1 GLU 97 HB2 0.21 -0.01 0.02 -0.04 2.09 2.26 1ssgB1 GLU 97 HB3 0.20 0.07 -0.02 -0.04 1.99 2.20 1ssgB1 GLU 97 HG2 0.11 0.07 0.00 -0.04 2.34 2.49 1ssgB1 GLU 97 HG3 0.20 -0.06 -0.03 -0.04 2.34 2.42 1ssgB1 ARG 98 H 0.20 0.09 -0.32 -0.55 8.46 7.89 1ssgB1 ARG 98 HA 0.28 0.07 0.49 -0.75 4.34 4.43 1ssgB1 ARG 98 HB2 0.07 0.18 0.00 -0.04 1.90 2.12 1ssgB1 ARG 98 HB3 0.06 0.01 -0.10 -0.04 1.80 1.73 1ssgB1 ARG 98 HG2 0.07 -0.03 0.04 -0.04 1.67 1.71 1ssgB1 ARG 98 HG3 0.02 0.02 0.05 -0.04 1.67 1.73 1ssgB1 ARG 98 HD2 0.10 -0.11 -0.10 -0.04 3.22 3.07 1ssgB1 ARG 98 HD3 -0.04 0.08 -0.03 -0.04 3.22 3.18 1ssgB1 ARG 99 H -0.06 0.49 -0.22 -0.55 8.46 8.12 1ssgB1 ARG 99 HA -0.11 0.20 0.36 -0.75 4.34 4.04 1ssgB1 ARG 99 HB2 -0.66 0.03 0.12 -0.04 1.90 1.35 1ssgB1 ARG 99 HB3 -0.78 -0.05 -0.03 -0.04 1.80 0.91 1ssgB1 ARG 99 HG2 -0.15 0.03 -0.02 -0.04 1.67 1.49 1ssgB1 ARG 99 HG3 -0.12 -0.06 -0.08 -0.04 1.67 1.37 1ssgB1 ARG 99 HD2 -0.17 -0.04 -0.11 -0.04 3.22 2.86 1ssgB1 ARG 99 HD3 -0.16 -0.10 -0.00 -0.04 3.22 2.92 1ssgB1 HIS 100 H -0.03 0.29 -0.20 -0.55 8.41 7.93 1ssgB1 HIS 100 HA 0.00 0.15 0.40 -0.75 4.63 4.42 1ssgB1 HIS 100 HB2 0.00 0.05 0.07 -0.04 3.26 3.34 1ssgB1 HIS 100 HB3 -0.00 -0.02 0.01 -0.04 3.20 3.14 1ssgB1 HIS 100 HD2 0.01 0.06 -0.12 -0.04 6.97 6.88 1ssgB1 HIS 100 HE1 -0.00 0.07 -0.01 -0.04 7.75 7.76 1ssgB1 VAL 101 H 0.02 0.23 0.13 -0.55 8.24 8.07 1ssgB1 VAL 101 HA -0.18 0.13 0.83 -0.75 4.13 4.15 1ssgB1 VAL 101 HB -0.41 0.18 0.18 -0.04 2.12 2.03 1ssgB1 VAL 101 HG13 -0.81 -0.01 -0.05 -0.04 0.97 0.06 1ssgB1 VAL 101 HG23 -0.06 -0.04 0.06 -0.04 0.95 0.87 1ssgB1 PHE 102 H 0.04 0.27 -0.05 -0.55 8.34 8.04 1ssgB1 PHE 102 HA 0.01 0.19 0.74 -0.75 4.62 4.81 1ssgB1 PHE 102 HB2 0.00 0.01 0.15 -0.04 3.15 3.27 1ssgB1 PHE 102 HB3 0.00 -0.01 0.15 -0.04 3.06 3.16 1ssgB1 PHE 102 HD2 0.01 0.04 -0.08 -0.04 7.28 7.21 1ssgB1 PHE 102 HE2 0.00 -0.03 -0.07 -0.04 7.38 7.24 1ssgB1 PHE 102 HZ 0.00 -0.01 -0.05 -0.04 7.32 7.22 1ssgB1 GLY 103 H 0.03 0.08 -0.53 -0.55 8.43 7.47 1ssgB1 GLY 103 HA2 0.03 0.14 0.28 -0.51 4.01 3.95 1ssgB1 GLY 103 HA3 0.05 -0.04 0.16 -0.51 4.01 3.66 1ssgB1 GLU 104 H 0.05 0.40 -0.25 -0.55 8.60 8.25 1ssgB1 GLU 104 HA 0.04 0.02 0.53 -0.75 4.29 4.12 1ssgB1 GLU 104 HB2 0.03 0.00 -0.31 -0.04 2.09 1.77 1ssgB1 GLU 104 HB3 0.01 -0.06 -0.14 -0.04 1.99 1.76 1ssgB1 GLU 104 HG2 0.04 -0.04 0.00 -0.04 2.34 2.30 1ssgB1 GLU 104 HG3 0.06 0.17 -0.06 -0.04 2.34 2.47 1ssgB1 SER 105 H 0.02 0.07 0.23 -0.55 8.46 8.23 1ssgB1 SER 105 HA 0.00 0.20 0.40 -0.75 4.49 4.33 1ssgB1 SER 105 HB2 0.01 0.03 0.17 -0.04 3.95 4.12 1ssgB1 SER 105 HB3 0.02 0.20 0.17 -0.04 3.93 4.28 1ssgB1 ASP 106 H 0.00 0.22 0.19 -0.55 8.40 8.26 1ssgB1 ASP 106 HA -0.02 0.12 0.51 -0.75 4.63 4.50 1ssgB1 ASP 106 HB2 0.01 -0.03 0.15 -0.04 2.71 2.79 1ssgB1 ASP 106 HB3 0.00 0.08 -0.00 -0.04 2.70 2.74 1ssgB1 GLU 107 H 0.00 0.06 -0.15 -0.55 8.60 7.97 1ssgB1 GLU 107 HA -0.00 0.18 0.37 -0.75 4.29 4.09 1ssgB1 GLU 107 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 1ssgB1 GLU 107 HB3 0.00 0.00 -0.00 -0.04 1.99 1.96 1ssgB1 GLU 107 HG2 0.00 0.05 0.07 -0.04 2.34 2.42 1ssgB1 GLU 107 HG3 0.01 0.03 0.02 -0.04 2.34 2.36 1ssgB1 LEU 108 H -0.00 0.02 -0.28 -0.55 8.37 7.56 1ssgB1 LEU 108 HA -0.04 0.11 0.48 -0.75 4.35 4.15 1ssgB1 LEU 108 HB2 0.01 0.01 0.11 -0.04 1.64 1.72 1ssgB1 LEU 108 HB3 0.00 0.02 0.14 -0.04 1.64 1.76 1ssgB1 LEU 108 HG -0.03 0.01 -0.30 -0.04 1.64 1.28 1ssgB1 LEU 108 HD13 -0.05 0.00 0.04 -0.04 0.93 0.87 1ssgB1 LEU 108 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 1ssgB1 ILE 109 H -0.02 0.58 -0.06 -0.55 8.25 8.20 1ssgB1 ILE 109 HA -0.03 -0.03 0.45 -0.75 4.18 3.81 1ssgB1 ILE 109 HB -0.02 0.11 0.10 -0.04 1.89 2.04 1ssgB1 ILE 109 HG12 -0.02 -0.20 0.06 -0.04 1.49 1.29 1ssgB1 ILE 109 HG13 -0.01 -0.06 -0.02 -0.04 1.21 1.07 1ssgB1 ILE 109 HG23 -0.03 0.01 -0.20 -0.04 0.93 0.67 1ssgB1 ILE 109 HD13 -0.03 0.06 -0.20 -0.04 0.88 0.66 1ssgB1 GLY 110 H -0.03 0.40 -0.44 -0.55 8.43 7.81 1ssgB1 GLY 110 HA2 -0.04 0.06 0.34 -0.51 4.01 3.86 1ssgB1 GLY 110 HA3 -0.03 0.15 0.24 -0.51 4.01 3.87 1ssgB1 GLN 111 H -0.05 0.36 -0.08 -0.55 8.47 8.15 1ssgB1 GLN 111 HA -0.05 0.06 0.42 -0.75 4.36 4.03 1ssgB1 GLN 111 HB2 -0.11 0.03 0.19 -0.04 2.15 2.22 1ssgB1 GLN 111 HB3 -0.11 -0.02 0.07 -0.04 2.02 1.92 1ssgB1 GLN 111 HG2 -0.05 0.00 0.06 -0.04 2.40 2.37 1ssgB1 GLN 111 HG3 -0.04 0.17 0.13 -0.04 2.39 2.61 1ssgB1 GLN 111 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.85 1ssgB1 GLN 111 HE22 -0.03 0.03 0.01 -0.04 7.69 7.65 1ssgB1 LYS 112 H -0.09 0.53 -0.28 -0.55 8.42 8.03 1ssgB1 LYS 112 HA -0.15 -0.02 0.22 -0.75 4.32 3.62 1ssgB1 LYS 112 HB2 -0.06 0.11 0.13 -0.04 1.87 2.01 1ssgB1 LYS 112 HB3 -0.08 -0.04 -0.11 -0.04 1.79 1.52 1ssgB1 LYS 112 HG2 -0.17 -0.12 -0.15 -0.04 1.46 0.97 1ssgB1 LYS 112 HG3 -0.12 0.11 -0.04 -0.04 1.46 1.38 1ssgB1 LYS 112 HD2 -0.03 -0.12 -0.03 -0.04 1.69 1.47 1ssgB1 LYS 112 HD3 -0.03 0.09 0.07 -0.04 1.68 1.77 1ssgB1 LYS 112 HE2 0.10 -0.10 0.07 -0.04 2.99 3.02 1ssgB1 LYS 112 HE3 0.04 -0.10 -0.05 -0.04 2.99 2.84 1ssgB1 VAL 113 H -0.06 0.64 -0.09 -0.55 8.24 8.18 1ssgB1 VAL 113 HA -0.06 -0.05 0.35 -0.75 4.13 3.61 1ssgB1 VAL 113 HB -0.08 0.15 0.15 -0.04 2.12 2.30 1ssgB1 VAL 113 HG13 -0.16 0.01 -0.17 -0.04 0.97 0.61 1ssgB1 VAL 113 HG23 -0.06 0.02 -0.06 -0.04 0.95 0.81 1ssgB1 ALA 114 H -0.06 0.56 -0.11 -0.55 8.40 8.24 1ssgB1 ALA 114 HA -0.08 0.13 0.38 -0.75 4.34 4.01 1ssgB1 ALA 114 HB3 -0.05 0.01 0.15 -0.04 1.41 1.47 1ssgB1 HIS 115 H 0.03 0.42 -0.24 -0.55 8.41 8.07 1ssgB1 HIS 115 HA -0.08 0.03 0.44 -0.75 4.63 4.27 1ssgB1 HIS 115 HB2 -0.11 0.08 0.12 -0.04 3.26 3.31 1ssgB1 HIS 115 HB3 -0.11 0.03 0.15 -0.04 3.20 3.22 1ssgB1 HIS 115 HD2 -0.07 -0.00 -0.58 -0.04 6.97 6.28 1ssgB1 HIS 115 HE1 -0.05 -0.21 -0.16 -0.04 7.75 7.28 1ssgB1 ALA 116 H 0.02 0.66 -0.05 -0.55 8.40 8.47 1ssgB1 ALA 116 HA 0.05 -0.08 0.31 -0.75 4.34 3.86 1ssgB1 ALA 116 HB3 -0.04 0.01 -0.00 -0.04 1.41 1.34 1ssgB1 LEU 117 H -0.06 0.63 -0.12 -0.55 8.37 8.27 1ssgB1 LEU 117 HA -0.11 0.23 0.46 -0.75 4.35 4.18 1ssgB1 LEU 117 HB2 -0.11 0.08 0.11 -0.04 1.64 1.69 1ssgB1 LEU 117 HB3 -0.12 -0.07 0.05 -0.04 1.64 1.45 1ssgB1 LEU 117 HG -0.13 0.04 0.01 -0.04 1.64 1.53 1ssgB1 LEU 117 HD13 -0.25 0.00 -0.02 -0.04 0.93 0.63 1ssgB1 LEU 117 HD23 -0.16 0.03 -0.06 -0.04 0.89 0.67 1ssgB1 ALA 118 H -0.06 0.47 -0.21 -0.55 8.40 8.05 1ssgB1 ALA 118 HA -0.08 -0.01 0.38 -0.75 4.34 3.88 1ssgB1 ALA 118 HB3 -0.12 0.01 0.15 -0.04 1.41 1.41 1ssgB1 GLU 119 H -0.02 0.46 -0.27 -0.55 8.60 8.22 1ssgB1 GLU 119 HA -0.05 0.06 0.65 -0.75 4.29 4.20 1ssgB1 GLU 119 HB2 0.07 0.08 0.04 -0.04 2.09 2.24 1ssgB1 GLU 119 HB3 0.02 -0.08 0.02 -0.04 1.99 1.91 1ssgB1 GLU 119 HG2 -0.14 0.10 -0.05 -0.04 2.34 2.21 1ssgB1 GLU 119 HG3 0.30 -0.17 -0.09 -0.04 2.34 2.35 1ssgB1 GLY 120 H -0.07 0.41 -0.42 -0.55 8.43 7.80 1ssgB1 GLY 120 HA2 -0.09 0.04 0.27 -0.51 4.01 3.72 1ssgB1 GLY 120 HA3 -0.07 0.02 0.28 -0.51 4.01 3.72 1ssgB1 LEU 121 H -0.08 0.29 -0.15 -0.55 8.37 7.88 1ssgB1 LEU 121 HA -0.20 0.16 0.72 -0.75 4.35 4.27 1ssgB1 LEU 121 HB2 -0.08 -0.04 -0.18 -0.04 1.64 1.30 1ssgB1 LEU 121 HB3 -0.11 0.05 -0.16 -0.04 1.64 1.38 1ssgB1 LEU 121 HG -0.04 0.02 -0.13 -0.04 1.64 1.45 1ssgB1 LEU 121 HD13 -0.02 -0.06 -0.14 -0.04 0.93 0.67 1ssgB1 LEU 121 HD23 -0.06 -0.01 -0.22 -0.04 0.89 0.55 1ssgB1 GLY 122 H -0.62 0.77 0.37 -0.55 8.43 8.41 1ssgB1 GLY 122 HA2 -0.51 0.25 0.86 -0.51 4.01 4.10 1ssgB1 GLY 122 HA3 -1.72 0.00 0.40 -0.51 4.01 2.18 1ssgB1 VAL 123 H -0.02 0.55 0.26 -0.55 8.24 8.48 1ssgB1 VAL 123 HA 0.17 0.27 1.01 -0.75 4.13 4.82 1ssgB1 VAL 123 HB -0.04 -0.01 0.08 -0.04 2.12 2.11 1ssgB1 VAL 123 HG13 0.00 -0.04 -0.26 -0.04 0.97 0.63 1ssgB1 VAL 123 HG23 -0.06 0.03 -0.25 -0.04 0.95 0.63 1ssgB1 ILE 124 H 0.22 0.53 0.19 -0.55 8.25 8.65 1ssgB1 ILE 124 HA 0.05 0.28 0.85 -0.75 4.18 4.61 1ssgB1 ILE 124 HB 0.07 -0.11 0.14 -0.04 1.89 1.95 1ssgB1 ILE 124 HG12 -0.19 0.08 -0.14 -0.04 1.49 1.20 1ssgB1 ILE 124 HG13 0.05 0.01 -0.27 -0.04 1.21 0.97 1ssgB1 ILE 124 HG23 0.01 -0.02 -0.23 -0.04 0.93 0.65 1ssgB1 ILE 124 HD13 -0.09 -0.02 -0.22 -0.04 0.88 0.50 1ssgB1 ALA 125 H 0.03 0.70 0.19 -0.55 8.40 8.77 1ssgB1 ALA 125 HA 0.01 0.16 0.76 -0.75 4.34 4.52 1ssgB1 ALA 125 HB3 -0.01 0.01 -0.02 -0.04 1.41 1.34 1ssgB1 CYS 126 H -0.00 0.54 0.29 -0.55 8.50 8.78 1ssgB1 CYS 126 HA -0.02 0.21 0.68 -0.75 4.58 4.69 1ssgB1 CYS 126 HB2 -0.06 0.08 -0.45 -0.04 2.97 2.50 1ssgB1 CYS 126 HB3 -0.13 -0.04 -0.04 -0.04 2.97 2.72 1ssgB1 ILE 127 H -0.01 0.69 0.42 -0.55 8.25 8.80 1ssgB1 ILE 127 HA -0.00 0.17 0.84 -0.75 4.18 4.44 1ssgB1 ILE 127 HB 0.04 -0.13 0.08 -0.04 1.89 1.84 1ssgB1 ILE 127 HG12 0.03 0.11 -0.13 -0.04 1.49 1.45 1ssgB1 ILE 127 HG13 0.15 -0.11 -0.02 -0.04 1.21 1.18 1ssgB1 ILE 127 HG23 -0.03 0.02 -0.31 -0.04 0.93 0.57 1ssgB1 ILE 127 HD13 -0.00 -0.00 -0.10 -0.04 0.88 0.74 1ssgB1 GLY 128 H 0.07 0.18 0.12 -0.55 8.43 8.25 1ssgB1 GLY 128 HA2 0.19 -0.05 0.31 -0.51 4.01 3.95 1ssgB1 GLY 128 HA3 -0.05 0.35 0.51 -0.51 4.01 4.31 1ssgB1 GLU 129 H 0.18 0.14 0.16 -0.55 8.60 8.54 1ssgB1 GLU 129 HA 0.11 0.18 0.73 -0.75 4.29 4.56 1ssgB1 GLU 129 HB2 0.13 0.00 0.07 -0.04 2.09 2.25 1ssgB1 GLU 129 HB3 0.18 0.04 0.10 -0.04 1.99 2.27 1ssgB1 GLU 129 HG2 0.45 0.03 -0.41 -0.04 2.34 2.37 1ssgB1 GLU 129 HG3 0.26 -0.01 -0.10 -0.04 2.34 2.46 1ssgB1 LYS 130 H 0.08 0.16 0.22 -0.55 8.42 8.32 1ssgB1 LYS 130 HA 0.16 0.12 0.69 -0.75 4.32 4.53 1ssgB1 LYS 130 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.94 1ssgB1 LYS 130 HB3 -0.02 -0.04 0.15 -0.04 1.79 1.85 1ssgB1 LYS 130 HG2 -0.29 0.07 0.05 -0.04 1.46 1.25 1ssgB1 LYS 130 HG3 -0.26 0.03 -0.01 -0.04 1.46 1.17 1ssgB1 LYS 130 HD2 -0.34 0.10 0.02 -0.04 1.69 1.43 1ssgB1 LYS 130 HD3 -0.06 -0.04 0.06 -0.04 1.68 1.60 1ssgB1 LYS 130 HE2 -0.08 -0.10 0.03 -0.04 2.99 2.81 1ssgB1 LYS 130 HE3 -0.17 0.07 0.02 -0.04 2.99 2.87 1ssgB1 LEU 131 H 0.14 0.23 0.18 -0.55 8.37 8.38 1ssgB1 LEU 131 HA -0.47 0.11 0.33 -0.75 4.35 3.57 1ssgB1 LEU 131 HB2 0.02 0.03 0.16 -0.04 1.64 1.80 1ssgB1 LEU 131 HB3 -0.07 0.01 0.11 -0.04 1.64 1.65 1ssgB1 LEU 131 HG -0.28 0.01 -0.13 -0.04 1.64 1.20 1ssgB1 LEU 131 HD13 -0.82 0.01 0.01 -0.04 0.93 0.10 1ssgB1 LEU 131 HD23 -0.12 0.03 -0.01 -0.04 0.89 0.76 1ssgB1 ASP 132 H -0.04 0.10 -0.06 -0.55 8.40 7.85 1ssgB1 ASP 132 HA -0.07 0.16 0.52 -0.75 4.63 4.48 1ssgB1 ASP 132 HB2 -0.03 0.09 0.05 -0.04 2.71 2.78 1ssgB1 ASP 132 HB3 -0.04 0.05 0.09 -0.04 2.70 2.76 1ssgB1 GLU 133 H -0.00 0.01 -0.36 -0.55 8.60 7.71 1ssgB1 GLU 133 HA -0.00 0.13 0.48 -0.75 4.29 4.15 1ssgB1 GLU 133 HB2 0.05 -0.05 0.16 -0.04 2.09 2.21 1ssgB1 GLU 133 HB3 0.04 0.01 -0.09 -0.04 1.99 1.91 1ssgB1 GLU 133 HG2 0.02 0.09 0.02 -0.04 2.34 2.43 1ssgB1 GLU 133 HG3 0.01 0.01 -0.01 -0.04 2.34 2.31 1ssgB1 ARG 134 H -0.01 0.46 -0.14 -0.55 8.46 8.22 1ssgB1 ARG 134 HA 0.01 -0.07 0.50 -0.75 4.34 4.03 1ssgB1 ARG 134 HB2 0.10 -0.07 0.03 -0.04 1.90 1.92 1ssgB1 ARG 134 HB3 -0.29 0.13 0.05 -0.04 1.80 1.64 1ssgB1 ARG 134 HG2 -0.12 0.09 -0.12 -0.04 1.67 1.48 1ssgB1 ARG 134 HG3 0.04 -0.07 0.06 -0.04 1.67 1.66 1ssgB1 ARG 134 HD2 -0.31 0.01 -0.05 -0.04 3.22 2.82 1ssgB1 ARG 134 HD3 0.04 0.06 -0.04 -0.04 3.22 3.24 1ssgB1 GLU 135 H -0.11 0.31 -0.29 -0.55 8.60 7.96 1ssgB1 GLU 135 HA -0.11 0.06 0.42 -0.75 4.29 3.90 1ssgB1 GLU 135 HB2 -0.11 0.03 0.23 -0.04 2.09 2.19 1ssgB1 GLU 135 HB3 -0.07 0.05 0.02 -0.04 1.99 1.95 1ssgB1 GLU 135 HG2 -0.08 -0.02 0.01 -0.04 2.34 2.20 1ssgB1 GLU 135 HG3 -0.09 0.03 0.05 -0.04 2.34 2.29 1ssgB1 ALA 136 H -0.04 0.32 -0.18 -0.55 8.40 7.95 1ssgB1 ALA 136 HA -0.03 0.13 0.53 -0.75 4.34 4.21 1ssgB1 ALA 136 HB3 -0.02 -0.01 0.09 -0.04 1.41 1.43 1ssgB1 GLY 137 H -0.03 0.14 -0.44 -0.55 8.43 7.56 1ssgB1 GLY 137 HA2 -0.02 0.08 0.25 -0.51 4.01 3.82 1ssgB1 GLY 137 HA3 -0.02 0.18 0.50 -0.51 4.01 4.16 1ssgB1 ILE 138 H -0.01 0.41 0.03 -0.55 8.25 8.13 1ssgB1 ILE 138 HA -0.03 0.19 0.70 -0.75 4.18 4.29 1ssgB1 ILE 138 HB -0.01 -0.08 0.15 -0.04 1.89 1.91 1ssgB1 ILE 138 HG12 -0.01 0.07 0.03 -0.04 1.49 1.55 1ssgB1 ILE 138 HG13 0.00 -0.08 -0.04 -0.04 1.21 1.05 1ssgB1 ILE 138 HG23 -0.01 0.05 -0.17 -0.04 0.93 0.76 1ssgB1 ILE 138 HD13 0.00 -0.00 0.00 -0.04 0.88 0.84 1ssgB1 THR 139 H -0.01 0.27 -0.31 -0.55 8.28 7.69 1ssgB1 THR 139 HA 0.04 -0.01 0.37 -0.75 4.39 4.04 1ssgB1 THR 139 HB 0.00 0.03 0.06 -0.04 4.32 4.38 1ssgB1 THR 139 HG23 0.11 0.00 -0.14 -0.04 1.22 1.15 1ssgB1 GLU 140 H -0.13 0.22 -0.06 -0.55 8.60 8.08 1ssgB1 GLU 140 HA -0.51 0.08 0.37 -0.75 4.29 3.49 1ssgB1 GLU 140 HB2 -0.24 0.04 0.10 -0.04 2.09 1.95 1ssgB1 GLU 140 HB3 -0.29 -0.00 0.05 -0.04 1.99 1.71 1ssgB1 GLU 140 HG2 -1.98 -0.02 -0.11 -0.04 2.34 0.19 1ssgB1 GLU 140 HG3 -0.45 0.04 0.00 -0.04 2.34 1.89 1ssgB1 LYS 141 H -0.18 0.09 -0.29 -0.55 8.42 7.49 1ssgB1 LYS 141 HA -0.10 0.09 0.32 -0.75 4.32 3.89 1ssgB1 LYS 141 HB2 -0.05 -0.03 0.08 -0.04 1.87 1.83 1ssgB1 LYS 141 HB3 -0.03 0.08 0.01 -0.04 1.79 1.81 1ssgB1 LYS 141 HG2 0.03 0.01 0.05 -0.04 1.46 1.51 1ssgB1 LYS 141 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 1ssgB1 LYS 141 HD2 0.01 -0.02 -0.19 -0.04 1.69 1.46 1ssgB1 LYS 141 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 1ssgB1 LYS 141 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 1ssgB1 LYS 141 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1ssgB1 VAL 142 H -0.07 0.36 -0.34 -0.55 8.24 7.63 1ssgB1 VAL 142 HA 0.01 0.07 0.43 -0.75 4.13 3.88 1ssgB1 VAL 142 HB 0.02 0.09 0.20 -0.04 2.12 2.38 1ssgB1 VAL 142 HG13 0.05 -0.04 -0.16 -0.04 0.97 0.78 1ssgB1 VAL 142 HG23 0.02 -0.00 0.04 -0.04 0.95 0.97 1ssgB1 VAL 143 H -0.06 0.59 0.05 -0.55 8.24 8.27 1ssgB1 VAL 143 HA 0.00 -0.04 0.38 -0.75 4.13 3.72 1ssgB1 VAL 143 HB -0.02 0.03 0.01 -0.04 2.12 2.10 1ssgB1 VAL 143 HG13 0.11 -0.02 -0.03 -0.04 0.97 1.00 1ssgB1 VAL 143 HG23 -0.11 0.08 -0.04 -0.04 0.95 0.84 1ssgB1 PHE 144 H -0.02 0.49 -0.32 -0.55 8.34 7.93 1ssgB1 PHE 144 HA -0.70 0.08 0.56 -0.75 4.62 3.80 1ssgB1 PHE 144 HB2 -0.07 0.10 0.10 -0.04 3.15 3.24 1ssgB1 PHE 144 HB3 -0.11 -0.00 -0.04 -0.04 3.06 2.87 1ssgB1 PHE 144 HD2 -0.05 -0.07 -0.15 -0.04 7.28 6.97 1ssgB1 PHE 144 HE2 0.07 -0.03 -0.17 -0.04 7.38 7.21 1ssgB1 PHE 144 HZ 0.10 0.01 -0.06 -0.04 7.32 7.33 1ssgB1 GLU 145 H 0.03 0.44 -0.13 -0.55 8.60 8.39 1ssgB1 GLU 145 HA 0.02 0.04 0.41 -0.75 4.29 4.01 1ssgB1 GLU 145 HB2 0.03 0.20 0.28 -0.04 2.09 2.56 1ssgB1 GLU 145 HB3 0.01 0.01 0.16 -0.04 1.99 2.12 1ssgB1 GLU 145 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.26 1ssgB1 GLU 145 HG3 0.05 0.01 0.07 -0.04 2.34 2.43 1ssgB1 GLN 146 H -0.04 0.49 -0.09 -0.55 8.47 8.28 1ssgB1 GLN 146 HA -0.03 -0.00 0.33 -0.75 4.36 3.90 1ssgB1 GLN 146 HB2 -0.03 0.02 0.12 -0.04 2.15 2.21 1ssgB1 GLN 146 HB3 -0.03 0.04 0.06 -0.04 2.02 2.06 1ssgB1 GLN 146 HG2 0.01 -0.04 0.05 -0.04 2.40 2.37 1ssgB1 GLN 146 HG3 0.01 0.27 0.07 -0.04 2.39 2.69 1ssgB1 GLN 146 HE21 0.09 0.05 0.06 -0.04 6.97 7.13 1ssgB1 GLN 146 HE22 0.05 -0.03 0.03 -0.04 7.69 7.71 1ssgB1 THR 147 H -0.24 0.45 -0.33 -0.55 8.28 7.62 1ssgB1 THR 147 HA -0.15 0.02 0.32 -0.75 4.39 3.82 1ssgB1 THR 147 HB -0.95 0.09 0.16 -0.04 4.32 3.58 1ssgB1 THR 147 HG23 -0.45 -0.01 -0.07 -0.04 1.22 0.64 1ssgB1 LYS 148 H -0.33 0.48 -0.35 -0.55 8.42 7.66 1ssgB1 LYS 148 HA 0.10 0.04 0.37 -0.75 4.32 4.08 1ssgB1 LYS 148 HB2 0.18 0.01 0.06 -0.04 1.87 2.08 1ssgB1 LYS 148 HB3 0.01 0.13 0.15 -0.04 1.79 2.05 1ssgB1 LYS 148 HG2 0.13 -0.02 -0.16 -0.04 1.46 1.37 1ssgB1 LYS 148 HG3 0.24 -0.04 -0.01 -0.04 1.46 1.61 1ssgB1 LYS 148 HD2 0.33 0.03 -0.02 -0.04 1.69 1.99 1ssgB1 LYS 148 HD3 0.32 -0.00 -0.04 -0.04 1.68 1.91 1ssgB1 LYS 148 HE2 0.17 0.00 -0.03 -0.04 2.99 3.10 1ssgB1 LYS 148 HE3 0.14 -0.03 -0.03 -0.04 2.99 3.03 1ssgB1 ALA 149 H -0.03 0.40 -0.17 -0.55 8.40 8.05 1ssgB1 ALA 149 HA 0.03 0.03 0.42 -0.75 4.34 4.07 1ssgB1 ALA 149 HB3 -0.00 0.03 0.05 -0.04 1.41 1.44 1ssgB1 ILE 150 H -0.02 0.34 -0.33 -0.55 8.25 7.69 1ssgB1 ILE 150 HA -0.04 0.01 0.42 -0.75 4.18 3.82 1ssgB1 ILE 150 HB 0.01 0.16 0.12 -0.04 1.89 2.14 1ssgB1 ILE 150 HG12 -0.04 -0.06 -0.13 -0.04 1.49 1.22 1ssgB1 ILE 150 HG13 -0.03 0.02 -0.04 -0.04 1.21 1.11 1ssgB1 ILE 150 HG23 -0.08 -0.01 -0.21 -0.04 0.93 0.59 1ssgB1 ILE 150 HD13 -0.02 -0.01 -0.21 -0.04 0.88 0.60 1ssgB1 ALA 151 H 0.13 0.57 -0.04 -0.55 8.40 8.51 1ssgB1 ALA 151 HA 0.29 0.02 0.24 -0.75 4.34 4.13 1ssgB1 ALA 151 HB3 0.64 -0.00 0.04 -0.04 1.41 2.05 1ssgB1 ASP 152 H 0.15 0.58 -0.18 -0.55 8.40 8.40 1ssgB1 ASP 152 HA 0.12 0.03 0.42 -0.75 4.63 4.44 1ssgB1 ASP 152 HB2 0.06 0.11 0.03 -0.04 2.71 2.86 1ssgB1 ASP 152 HB3 0.05 -0.08 -0.01 -0.04 2.70 2.63 1ssgB1 ASN 153 H 0.00 0.37 -0.68 -0.55 8.53 7.67 1ssgB1 ASN 153 HA -0.03 0.08 0.65 -0.75 4.76 4.71 1ssgB1 ASN 153 HB2 -0.06 0.15 0.13 -0.04 2.88 3.06 1ssgB1 ASN 153 HB3 -0.07 -0.10 0.20 -0.04 2.79 2.77 1ssgB1 ASN 153 HD21 -0.01 -0.13 -0.07 -0.04 7.03 6.78 1ssgB1 ASN 153 HD22 -0.01 0.54 0.12 -0.04 7.74 8.34 1ssgB1 VAL 154 H -0.06 0.56 -0.28 -0.55 8.24 7.90 1ssgB1 VAL 154 HA -0.28 0.10 0.90 -0.75 4.13 4.10 1ssgB1 VAL 154 HB -0.70 0.05 0.05 -0.04 2.12 1.49 1ssgB1 VAL 154 HG13 -1.45 -0.01 -0.37 -0.04 0.97 -0.89 1ssgB1 VAL 154 HG23 -0.66 0.06 -0.22 -0.04 0.95 0.09 1ssgB1 LYS 155 H -0.13 0.17 0.05 -0.55 8.42 7.96 1ssgB1 LYS 155 HA 0.03 0.19 0.73 -0.75 4.32 4.51 1ssgB1 LYS 155 HB2 -0.04 0.00 0.02 -0.04 1.87 1.80 1ssgB1 LYS 155 HB3 -0.00 -0.01 0.06 -0.04 1.79 1.79 1ssgB1 LYS 155 HG2 -0.02 0.05 -0.11 -0.04 1.46 1.34 1ssgB1 LYS 155 HG3 -0.05 0.04 -0.02 -0.04 1.46 1.38 1ssgB1 LYS 155 HD2 -0.02 -0.02 -0.00 -0.04 1.69 1.61 1ssgB1 LYS 155 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1ssgB1 LYS 155 HE2 -0.05 0.04 -0.00 -0.04 2.99 2.93 1ssgB1 LYS 155 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 1ssgB1 ASP 156 H -0.18 0.16 -0.04 -0.55 8.40 7.80 1ssgB1 ASP 156 HA 0.10 0.14 0.79 -0.75 4.63 4.90 1ssgB1 ASP 156 HB2 -0.02 0.06 -0.18 -0.04 2.71 2.53 1ssgB1 ASP 156 HB3 -0.06 0.04 0.09 -0.04 2.70 2.73 1ssgB1 TRP 157 H 0.35 0.21 0.06 -0.55 7.97 8.05 1ssgB1 TRP 157 HA 0.01 0.14 0.46 -0.75 4.62 4.47 1ssgB1 TRP 157 HB2 0.01 -0.01 0.02 -0.04 3.23 3.21 1ssgB1 TRP 157 HB3 0.02 0.09 0.08 -0.04 3.23 3.37 1ssgB1 TRP 157 HD1 0.02 0.01 -0.19 -0.04 7.22 7.01 1ssgB1 TRP 157 HE1 0.05 0.16 -0.12 -0.04 10.20 10.25 1ssgB1 TRP 157 HE3 0.02 0.04 -0.08 -0.04 7.59 7.54 1ssgB1 TRP 157 HZ2 0.14 0.02 -0.03 -0.04 7.44 7.52 1ssgB1 TRP 157 HZ3 0.02 -0.03 -0.14 -0.04 7.13 6.94 1ssgB1 TRP 157 HH2 0.06 -0.03 -0.11 -0.04 7.19 7.08 1ssgB1 SER 158 H 0.08 0.03 -0.38 -0.55 8.46 7.64 1ssgB1 SER 158 HA 0.10 0.13 0.24 -0.75 4.49 4.21 1ssgB1 SER 158 HB2 0.04 0.07 0.04 -0.04 3.95 4.05 1ssgB1 SER 158 HB3 0.06 -0.04 0.05 -0.04 3.93 3.96 1ssgB1 LYS 159 H -0.03 0.06 -0.28 -0.55 8.42 7.61 1ssgB1 LYS 159 HA -0.03 0.27 0.79 -0.75 4.32 4.59 1ssgB1 LYS 159 HB2 -0.16 0.03 0.07 -0.04 1.87 1.76 1ssgB1 LYS 159 HB3 -0.34 -0.02 0.19 -0.04 1.79 1.58 1ssgB1 LYS 159 HG2 -0.15 0.05 -0.10 -0.04 1.46 1.22 1ssgB1 LYS 159 HG3 -0.07 -0.14 -0.23 -0.04 1.46 0.98 1ssgB1 LYS 159 HD2 -0.10 -0.07 -0.06 -0.04 1.69 1.42 1ssgB1 LYS 159 HD3 -0.17 0.12 -0.10 -0.04 1.68 1.48 1ssgB1 LYS 159 HE2 -0.23 0.12 -0.12 -0.04 2.99 2.72 1ssgB1 LYS 159 HE3 -0.16 -0.04 -0.06 -0.04 2.99 2.70 1ssgB1 VAL 160 H 0.07 0.48 -0.32 -0.55 8.24 7.92 1ssgB1 VAL 160 HA 0.06 0.19 1.02 -0.75 4.13 4.65 1ssgB1 VAL 160 HB 0.09 0.03 0.06 -0.04 2.12 2.25 1ssgB1 VAL 160 HG13 -0.01 -0.03 -0.22 -0.04 0.97 0.66 1ssgB1 VAL 160 HG23 -0.33 -0.02 -0.09 -0.04 0.95 0.47 1ssgB1 VAL 161 H 0.10 0.61 0.40 -0.55 8.24 8.81 1ssgB1 VAL 161 HA -0.03 0.25 0.82 -0.75 4.13 4.42 1ssgB1 VAL 161 HB -0.32 -0.10 0.04 -0.04 2.12 1.70 1ssgB1 VAL 161 HG13 -0.40 -0.02 -0.32 -0.04 0.97 0.20 1ssgB1 VAL 161 HG23 -0.72 0.02 -0.17 -0.04 0.95 0.03 1ssgB1 LEU 162 H 0.03 0.70 0.25 -0.55 8.37 8.80 1ssgB1 LEU 162 HA 0.05 0.20 0.92 -0.75 4.35 4.77 1ssgB1 LEU 162 HB2 0.06 0.15 0.17 -0.04 1.64 1.97 1ssgB1 LEU 162 HB3 0.01 -0.11 -0.05 -0.04 1.64 1.45 1ssgB1 LEU 162 HG 0.27 0.02 -0.11 -0.04 1.64 1.77 1ssgB1 LEU 162 HD13 0.08 -0.01 -0.08 -0.04 0.93 0.88 1ssgB1 LEU 162 HD23 0.06 0.03 -0.02 -0.04 0.89 0.92 1ssgB1 ALA 163 H 0.01 0.59 0.08 -0.55 8.40 8.53 1ssgB1 ALA 163 HA 0.02 0.32 1.06 -0.75 4.34 4.99 1ssgB1 ALA 163 HB3 -0.01 -0.03 -0.16 -0.04 1.41 1.16 1ssgB1 TYR 164 H 0.09 0.62 0.23 -0.55 8.29 8.68 1ssgB1 TYR 164 HA -0.07 0.12 0.86 -0.75 4.56 4.71 1ssgB1 TYR 164 HB2 -0.15 0.02 -0.02 -0.04 3.06 2.87 1ssgB1 TYR 164 HB3 -0.12 0.07 0.10 -0.04 2.98 2.99 1ssgB1 TYR 164 HD2 0.17 0.03 -0.11 -0.04 7.15 7.20 1ssgB1 TYR 164 HE2 0.13 -0.10 -0.05 -0.04 6.85 6.79 1ssgB1 GLU 165 H -0.40 0.57 0.24 -0.55 8.60 8.46 1ssgB1 GLU 165 HA -0.63 0.38 0.94 -0.75 4.29 4.22 1ssgB1 GLU 165 HB2 -0.28 0.11 -0.01 -0.04 2.09 1.86 1ssgB1 GLU 165 HB3 -0.34 -0.10 -0.09 -0.04 1.99 1.42 1ssgB1 GLU 165 HG2 -0.39 -0.03 -0.24 -0.04 2.34 1.64 1ssgB1 GLU 165 HG3 -0.24 0.05 -0.41 -0.04 2.34 1.71 1ssgB1 PRO 166 HA -0.36 -0.04 0.61 -0.51 4.44 4.13 1ssgB1 PRO 166 HB2 -1.76 -0.05 0.02 -0.04 2.28 0.44 1ssgB1 PRO 166 HB3 -0.54 0.03 0.10 -0.04 2.02 1.57 1ssgB1 PRO 166 HG2 -0.49 0.06 0.16 -0.04 2.03 1.72 1ssgB1 PRO 166 HG3 -0.19 0.05 0.08 -0.04 2.03 1.92 1ssgB1 PRO 166 HD2 -0.64 0.45 0.36 -0.04 3.68 3.82 1ssgB1 PRO 166 HD3 -1.30 0.10 0.03 -0.04 3.65 2.44 1ssgB1 VAL 167 H -0.17 0.37 0.22 -0.55 8.24 8.11 1ssgB1 VAL 167 HA -0.15 0.06 0.37 -0.75 4.13 3.66 1ssgB1 VAL 167 HB 0.02 -0.09 0.09 -0.04 2.12 2.10 1ssgB1 VAL 167 HG13 -0.03 0.00 -0.10 -0.04 0.97 0.80 1ssgB1 VAL 167 HG23 0.01 0.00 -0.12 -0.04 0.95 0.80 1ssgB1 TRP 168 H -0.16 0.13 -0.10 -0.55 7.97 7.29 1ssgB1 TRP 168 HA -0.02 0.13 0.43 -0.75 4.62 4.41 1ssgB1 TRP 168 HB2 -0.02 0.09 0.12 -0.04 3.23 3.37 1ssgB1 TRP 168 HB3 -0.03 -0.19 0.13 -0.04 3.23 3.10 1ssgB1 TRP 168 HD1 -0.01 -0.15 -0.25 -0.04 7.22 6.77 1ssgB1 TRP 168 HE1 0.05 -0.02 -0.13 -0.04 10.20 10.06 1ssgB1 TRP 168 HE3 0.01 0.01 -0.29 -0.04 7.59 7.28 1ssgB1 TRP 168 HZ2 0.14 -0.01 -0.07 -0.04 7.44 7.46 1ssgB1 TRP 168 HZ3 0.23 0.05 -0.21 -0.04 7.13 7.16 1ssgB1 TRP 168 HH2 0.32 0.06 -0.13 -0.04 7.19 7.39 1ssgB1 ALA 169 H -0.59 0.43 -0.71 -0.55 8.40 6.99 1ssgB1 ALA 169 HA -0.01 0.22 0.87 -0.75 4.34 4.67 1ssgB1 ALA 169 HB3 -0.56 0.05 0.08 -0.04 1.41 0.93 1ssgB1 ILE 170 H -0.16 0.38 -0.00 -0.55 8.25 7.92 1ssgB1 ILE 170 HA -0.08 -0.15 0.60 -0.75 4.18 3.80 1ssgB1 ILE 170 HB -0.04 0.15 0.21 -0.04 1.89 2.18 1ssgB1 ILE 170 HG12 -0.13 -0.10 -0.01 -0.04 1.49 1.21 1ssgB1 ILE 170 HG13 -0.22 0.15 -0.01 -0.04 1.21 1.09 1ssgB1 ILE 170 HG23 0.04 -0.03 -0.06 -0.04 0.93 0.84 1ssgB1 ILE 170 HD13 -0.16 -0.01 -0.01 -0.04 0.88 0.66 1ssgB1 GLY 171 H -0.01 0.04 0.27 -0.55 8.43 8.18 1ssgB1 GLY 171 HA2 0.02 -0.07 0.40 -0.51 4.01 3.84 1ssgB1 GLY 171 HA3 0.02 0.06 0.20 -0.51 4.01 3.79 1ssgB1 THR 172 H 0.04 0.18 -1.04 -0.55 8.28 6.91 1ssgB1 THR 172 HA 0.06 0.11 0.62 -0.75 4.39 4.43 1ssgB1 THR 172 HB 0.12 -0.10 0.14 -0.04 4.32 4.43 1ssgB1 THR 172 HG23 0.09 0.06 -0.04 -0.04 1.22 1.29 1ssgB1 GLY 173 H 0.10 0.13 0.10 -0.55 8.43 8.21 1ssgB1 GLY 173 HA2 0.06 0.09 0.37 -0.51 4.01 4.02 1ssgB1 GLY 173 HA3 0.09 0.01 0.34 -0.51 4.01 3.94 1ssgB1 TYR 174 H 0.20 0.15 -0.64 -0.55 8.29 7.45 1ssgB1 TYR 174 HA 0.08 0.12 0.61 -0.75 4.56 4.62 1ssgB1 TYR 174 HB2 0.11 0.00 -0.19 -0.04 3.06 2.94 1ssgB1 TYR 174 HB3 0.19 -0.02 0.01 -0.04 2.98 3.11 1ssgB1 TYR 174 HD2 0.28 -0.06 -0.24 -0.04 7.15 7.09 1ssgB1 TYR 174 HE2 0.35 -0.06 -0.12 -0.04 6.85 6.97 1ssgB1 SER 175 H -0.24 0.14 0.18 -0.55 8.46 8.00 1ssgB1 SER 175 HA 0.04 0.25 0.82 -0.75 4.49 4.85 1ssgB1 SER 175 HB2 0.12 -0.01 0.06 -0.04 3.95 4.08 1ssgB1 SER 175 HB3 0.00 0.17 0.04 -0.04 3.93 4.10 1ssgB1 LEU 176 H 0.02 0.18 0.09 -0.55 8.37 8.12 1ssgB1 LEU 176 HA 0.18 0.10 0.09 -0.75 4.35 3.97 1ssgB1 LEU 176 HB2 -0.16 0.02 0.11 -0.04 1.64 1.56 1ssgB1 LEU 176 HB3 0.02 -0.02 -0.08 -0.04 1.64 1.52 1ssgB1 LEU 176 HG 0.14 0.01 0.00 -0.04 1.64 1.75 1ssgB1 LEU 176 HD13 0.40 0.00 -0.13 -0.04 0.93 1.16 1ssgB1 LEU 176 HD23 0.53 -0.00 -0.05 -0.04 0.89 1.32 1ssgB1 THR 177 H -0.16 0.02 -0.20 -0.55 8.28 7.39 1ssgB1 THR 177 HA -0.10 0.09 0.34 -0.75 4.39 3.97 1ssgB1 THR 177 HB -0.03 -0.03 0.11 -0.04 4.32 4.33 1ssgB1 THR 177 HG23 -0.09 0.03 -0.09 -0.04 1.22 1.03 1ssgB1 PRO 178 HA -0.10 0.07 0.23 -0.51 4.44 4.13 1ssgB1 PRO 178 HB2 -0.04 -0.00 0.08 -0.04 2.28 2.28 1ssgB1 PRO 178 HB3 -0.05 0.25 0.06 -0.04 2.02 2.23 1ssgB1 PRO 178 HG2 -0.04 0.09 0.02 -0.04 2.03 2.06 1ssgB1 PRO 178 HG3 -0.05 0.03 -0.20 -0.04 2.03 1.77 1ssgB1 PRO 178 HD2 -0.04 0.14 0.15 -0.04 3.68 3.88 1ssgB1 PRO 178 HD3 -0.07 0.10 0.17 -0.04 3.65 3.81 1ssgB1 GLN 179 H -0.02 0.11 -0.21 -0.55 8.47 7.80 1ssgB1 GLN 179 HA -0.00 0.08 0.34 -0.75 4.36 4.02 1ssgB1 GLN 179 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 1ssgB1 GLN 179 HB3 0.02 0.04 -0.00 -0.04 2.02 2.03 1ssgB1 GLN 179 HG2 0.01 0.05 0.02 -0.04 2.40 2.43 1ssgB1 GLN 179 HG3 -0.00 0.03 0.01 -0.04 2.39 2.39 1ssgB1 GLN 179 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 1ssgB1 GLN 179 HE22 -0.01 0.05 -0.00 -0.04 7.69 7.68 1ssgB1 GLN 180 H 0.03 0.18 -0.11 -0.55 8.47 8.02 1ssgB1 GLN 180 HA 0.07 0.02 0.37 -0.75 4.36 4.07 1ssgB1 GLN 180 HB2 0.09 0.11 -0.04 -0.04 2.15 2.27 1ssgB1 GLN 180 HB3 0.17 -0.07 -0.00 -0.04 2.02 2.07 1ssgB1 GLN 180 HG2 0.09 -0.07 0.06 -0.04 2.40 2.43 1ssgB1 GLN 180 HG3 0.08 0.03 0.12 -0.04 2.39 2.57 1ssgB1 GLN 180 HE21 0.38 -0.12 0.04 -0.04 6.97 7.23 1ssgB1 GLN 180 HE22 0.20 0.93 0.29 -0.04 7.69 9.07 1ssgB1 ALA 181 H -0.02 0.49 -0.32 -0.55 8.40 8.00 1ssgB1 ALA 181 HA 0.18 -0.02 0.40 -0.75 4.34 4.14 1ssgB1 ALA 181 HB3 -0.23 0.04 -0.02 -0.04 1.41 1.16 1ssgB1 GLN 182 H -0.01 0.57 -0.09 -0.55 8.47 8.38 1ssgB1 GLN 182 HA 0.01 0.01 0.36 -0.75 4.36 3.99 1ssgB1 GLN 182 HB2 -0.03 0.06 0.14 -0.04 2.15 2.27 1ssgB1 GLN 182 HB3 0.01 0.14 0.22 -0.04 2.02 2.35 1ssgB1 GLN 182 HG2 0.03 0.01 0.02 -0.04 2.40 2.41 1ssgB1 GLN 182 HG3 0.05 0.01 -0.17 -0.04 2.39 2.23 1ssgB1 GLN 182 HE21 0.09 0.05 0.03 -0.04 6.97 7.10 1ssgB1 GLN 182 HE22 0.07 0.06 -0.01 -0.04 7.69 7.77 1ssgB1 GLU 183 H 0.05 0.55 -0.14 -0.55 8.60 8.51 1ssgB1 GLU 183 HA 0.05 0.02 0.38 -0.75 4.29 3.99 1ssgB1 GLU 183 HB2 0.05 0.13 0.15 -0.04 2.09 2.38 1ssgB1 GLU 183 HB3 0.05 0.00 -0.02 -0.04 1.99 1.99 1ssgB1 GLU 183 HG2 0.04 -0.03 0.05 -0.04 2.34 2.35 1ssgB1 GLU 183 HG3 0.04 -0.00 0.04 -0.04 2.34 2.38 1ssgB1 VAL 184 H 0.07 0.37 -0.37 -0.55 8.24 7.76 1ssgB1 VAL 184 HA -0.04 0.08 0.74 -0.75 4.13 4.15 1ssgB1 VAL 184 HB -0.13 0.14 0.10 -0.04 2.12 2.18 1ssgB1 VAL 184 HG13 -0.88 -0.03 -0.12 -0.04 0.97 -0.11 1ssgB1 VAL 184 HG23 0.01 0.02 -0.04 -0.04 0.95 0.90 1ssgB1 HIS 185 H 0.24 0.64 0.13 -0.55 8.41 8.88 1ssgB1 HIS 185 HA -0.00 0.01 0.60 -0.75 4.63 4.48 1ssgB1 HIS 185 HB2 0.04 -0.04 0.07 -0.04 3.26 3.29 1ssgB1 HIS 185 HB3 0.04 0.31 0.01 -0.04 3.20 3.51 1ssgB1 HIS 185 HD2 0.18 0.04 0.02 -0.04 6.97 7.17 1ssgB1 HIS 185 HE1 0.13 -0.13 -0.53 -0.04 7.75 7.18 1ssgB1 GLU 186 H 0.12 0.73 -0.07 -0.55 8.60 8.83 1ssgB1 GLU 186 HA 0.08 0.07 0.45 -0.75 4.29 4.15 1ssgB1 GLU 186 HB2 0.07 -0.00 0.09 -0.04 2.09 2.21 1ssgB1 GLU 186 HB3 0.07 0.05 0.08 -0.04 1.99 2.15 1ssgB1 GLU 186 HG2 0.06 -0.01 -0.16 -0.04 2.34 2.19 1ssgB1 GLU 186 HG3 0.06 -0.02 0.02 -0.04 2.34 2.35 1ssgB1 LYS 187 H 0.08 0.20 -0.47 -0.55 8.42 7.68 1ssgB1 LYS 187 HA 0.17 0.05 0.46 -0.75 4.32 4.25 1ssgB1 LYS 187 HB2 0.09 0.09 0.25 -0.04 1.87 2.26 1ssgB1 LYS 187 HB3 0.38 -0.06 -0.05 -0.04 1.79 2.02 1ssgB1 LYS 187 HG2 0.28 -0.05 0.03 -0.04 1.46 1.68 1ssgB1 LYS 187 HG3 0.13 0.01 0.05 -0.04 1.46 1.61 1ssgB1 LYS 187 HD2 0.03 0.29 0.08 -0.04 1.69 2.05 1ssgB1 LYS 187 HD3 -0.05 -0.14 0.03 -0.04 1.68 1.48 1ssgB1 LYS 187 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1ssgB1 LYS 187 HE3 -0.02 -0.08 0.01 -0.04 2.99 2.86 1ssgB1 LEU 188 H 0.06 0.53 -0.12 -0.55 8.37 8.30 1ssgB1 LEU 188 HA 0.06 -0.01 0.39 -0.75 4.35 4.02 1ssgB1 LEU 188 HB2 -0.06 0.14 0.16 -0.04 1.64 1.84 1ssgB1 LEU 188 HB3 -0.05 -0.01 0.02 -0.04 1.64 1.56 1ssgB1 LEU 188 HG -0.04 0.07 0.05 -0.04 1.64 1.68 1ssgB1 LEU 188 HD13 -0.29 -0.03 -0.11 -0.04 0.93 0.46 1ssgB1 LEU 188 HD23 -0.06 -0.04 -0.09 -0.04 0.89 0.66 1ssgB1 ARG 189 H 0.05 0.45 -0.27 -0.55 8.46 8.14 1ssgB1 ARG 189 HA -0.00 0.08 0.50 -0.75 4.34 4.16 1ssgB1 ARG 189 HB2 0.04 0.15 0.16 -0.04 1.90 2.21 1ssgB1 ARG 189 HB3 0.03 0.01 0.05 -0.04 1.80 1.85 1ssgB1 ARG 189 HG2 -0.01 -0.15 -0.02 -0.04 1.67 1.44 1ssgB1 ARG 189 HG3 -0.01 0.10 0.13 -0.04 1.67 1.85 1ssgB1 ARG 189 HD2 0.02 -0.12 -0.04 -0.04 3.22 3.04 1ssgB1 ARG 189 HD3 0.01 0.20 -0.02 -0.04 3.22 3.37 1ssgB1 GLY 190 H 0.06 0.46 -0.16 -0.55 8.43 8.24 1ssgB1 GLY 190 HA2 0.00 0.02 0.50 -0.51 4.01 4.02 1ssgB1 GLY 190 HA3 0.05 0.06 0.31 -0.51 4.01 3.92 1ssgB1 TRP 191 H 0.11 0.41 -0.40 -0.55 7.97 7.55 1ssgB1 TRP 191 HA -0.21 0.02 0.55 -0.75 4.62 4.23 1ssgB1 TRP 191 HB2 -0.81 0.03 0.09 -0.04 3.23 2.50 1ssgB1 TRP 191 HB3 -0.35 0.18 0.14 -0.04 3.23 3.16 1ssgB1 TRP 191 HD1 -1.42 -0.03 -0.02 -0.04 7.22 5.71 1ssgB1 TRP 191 HE1 -0.76 -0.02 -0.06 -0.04 10.20 9.32 1ssgB1 TRP 191 HE3 -0.24 0.08 -0.34 -0.04 7.59 7.05 1ssgB1 TRP 191 HZ2 -0.33 -0.01 -0.06 -0.04 7.44 7.00 1ssgB1 TRP 191 HZ3 -0.04 0.04 -0.17 -0.04 7.13 6.92 1ssgB1 TRP 191 HH2 -0.02 0.02 -0.10 -0.04 7.19 7.05 1ssgB1 LEU 192 H 0.16 0.60 0.01 -0.55 8.37 8.60 1ssgB1 LEU 192 HA -0.10 -0.01 0.39 -0.75 4.35 3.89 1ssgB1 LEU 192 HB2 -0.11 0.15 0.10 -0.04 1.64 1.73 1ssgB1 LEU 192 HB3 -0.32 -0.09 -0.02 -0.04 1.64 1.17 1ssgB1 LEU 192 HG 0.04 0.16 0.07 -0.04 1.64 1.87 1ssgB1 LEU 192 HD13 -0.19 0.01 -0.09 -0.04 0.93 0.62 1ssgB1 LEU 192 HD23 -0.44 -0.03 -0.07 -0.04 0.89 0.32 1ssgB1 LYS 193 H -0.08 0.30 -0.64 -0.55 8.42 7.45 1ssgB1 LYS 193 HA -0.12 -0.00 0.32 -0.75 4.32 3.76 1ssgB1 LYS 193 HB2 -0.06 0.14 0.16 -0.04 1.87 2.08 1ssgB1 LYS 193 HB3 -0.08 0.08 0.08 -0.04 1.79 1.83 1ssgB1 LYS 193 HG2 -0.07 -0.10 -0.01 -0.04 1.46 1.23 1ssgB1 LYS 193 HG3 -0.05 0.02 -0.01 -0.04 1.46 1.38 1ssgB1 LYS 193 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.61 1ssgB1 LYS 193 HD3 -0.06 -0.01 -0.09 -0.04 1.68 1.48 1ssgB1 LYS 193 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.85 1ssgB1 LYS 193 HE3 -0.03 0.02 -0.02 -0.04 2.99 2.92 1ssgB1 SER 194 H -0.19 0.41 -0.07 -0.55 8.46 8.06 1ssgB1 SER 194 HA -0.20 0.06 0.30 -0.75 4.49 3.89 1ssgB1 SER 194 HB2 -0.29 -0.05 0.05 -0.04 3.95 3.62 1ssgB1 SER 194 HB3 -0.16 -0.01 0.09 -0.04 3.93 3.81 1ssgB1 HIS 195 H -0.43 0.42 -0.20 -0.55 8.41 7.65 1ssgB1 HIS 195 HA -0.42 0.15 0.68 -0.75 4.63 4.28 1ssgB1 HIS 195 HB2 -1.90 0.09 -0.04 -0.04 3.26 1.37 1ssgB1 HIS 195 HB3 -0.94 -0.03 -0.01 -0.04 3.20 2.18 1ssgB1 HIS 195 HD2 -0.25 -0.01 -0.03 -0.04 6.97 6.64 1ssgB1 HIS 195 HE1 -0.36 -0.05 -0.04 -0.04 7.75 7.25 1ssgB1 VAL 196 H -0.27 0.21 -0.28 -0.55 8.24 7.36 1ssgB1 VAL 196 HA -0.09 0.20 0.92 -0.75 4.13 4.41 1ssgB1 VAL 196 HB -0.30 0.05 0.24 -0.04 2.12 2.07 1ssgB1 VAL 196 HG13 -0.18 -0.02 -0.07 -0.04 0.97 0.66 1ssgB1 VAL 196 HG23 -0.11 -0.01 -0.17 -0.04 0.95 0.62 1ssgB1 SER 197 H -0.20 0.47 0.28 -0.55 8.46 8.47 1ssgB1 SER 197 HA -0.10 0.16 0.40 -0.75 4.49 4.20 1ssgB1 SER 197 HB2 -0.06 -0.16 0.17 -0.04 3.95 3.86 1ssgB1 SER 197 HB3 -0.06 0.31 0.16 -0.04 3.93 4.30 1ssgB1 ASP 198 H -0.07 0.21 0.19 -0.55 8.40 8.18 1ssgB1 ASP 198 HA -0.07 0.11 0.48 -0.75 4.63 4.40 1ssgB1 ASP 198 HB2 -0.05 0.03 0.18 -0.04 2.71 2.83 1ssgB1 ASP 198 HB3 -0.04 0.01 0.04 -0.04 2.70 2.67 1ssgB1 ALA 199 H -0.05 0.08 -0.13 -0.55 8.40 7.74 1ssgB1 ALA 199 HA -0.03 0.14 0.33 -0.75 4.34 4.03 1ssgB1 ALA 199 HB3 -0.02 0.02 0.03 -0.04 1.41 1.41 1ssgB1 VAL 200 H -0.10 0.04 -0.28 -0.55 8.24 7.35 1ssgB1 VAL 200 HA -0.07 0.11 0.46 -0.75 4.13 3.87 1ssgB1 VAL 200 HB -0.26 0.03 0.08 -0.04 2.12 1.92 1ssgB1 VAL 200 HG13 -0.89 0.02 -0.16 -0.04 0.97 -0.11 1ssgB1 VAL 200 HG23 -0.05 -0.00 -0.04 -0.04 0.95 0.81 1ssgB1 ALA 201 H -0.15 0.44 -0.15 -0.55 8.40 8.00 1ssgB1 ALA 201 HA -0.13 0.03 0.47 -0.75 4.34 3.96 1ssgB1 ALA 201 HB3 -0.09 0.00 -0.05 -0.04 1.41 1.24 1ssgB1 GLN 202 H -0.05 0.30 -0.33 -0.55 8.47 7.84 1ssgB1 GLN 202 HA -0.01 0.05 0.42 -0.75 4.36 4.07 1ssgB1 GLN 202 HB2 -0.02 0.11 0.14 -0.04 2.15 2.34 1ssgB1 GLN 202 HB3 -0.01 0.04 -0.06 -0.04 2.02 1.96 1ssgB1 GLN 202 HG2 -0.02 -0.06 -0.01 -0.04 2.40 2.27 1ssgB1 GLN 202 HG3 -0.01 -0.06 -0.02 -0.04 2.39 2.26 1ssgB1 GLN 202 HE21 0.00 -0.00 -0.00 -0.04 6.97 6.93 1ssgB1 GLN 202 HE22 -0.01 -0.06 -0.02 -0.04 7.69 7.56 1ssgB1 SER 203 H -0.02 0.13 -0.34 -0.55 8.46 7.69 1ssgB1 SER 203 HA 0.03 0.22 0.68 -0.75 4.49 4.66 1ssgB1 SER 203 HB2 0.04 -0.02 0.08 -0.04 3.95 4.01 1ssgB1 SER 203 HB3 0.02 -0.02 0.03 -0.04 3.93 3.92 1ssgB1 THR 204 H -0.01 0.26 -0.15 -0.55 8.28 7.83 1ssgB1 THR 204 HA 0.09 0.13 0.62 -0.75 4.39 4.47 1ssgB1 THR 204 HB -0.06 -0.00 0.13 -0.04 4.32 4.34 1ssgB1 THR 204 HG23 0.17 0.00 -0.16 -0.04 1.22 1.20 1ssgB1 ARG 205 H 0.04 0.23 0.24 -0.55 8.46 8.41 1ssgB1 ARG 205 HA 0.03 0.12 0.46 -0.75 4.34 4.19 1ssgB1 ARG 205 HB2 -0.11 -0.04 0.18 -0.04 1.90 1.89 1ssgB1 ARG 205 HB3 -0.06 -0.07 -0.12 -0.04 1.80 1.51 1ssgB1 ARG 205 HG2 0.03 0.13 0.00 -0.04 1.67 1.80 1ssgB1 ARG 205 HG3 0.05 0.00 -0.07 -0.04 1.67 1.61 1ssgB1 ARG 205 HD2 0.07 -0.06 0.05 -0.04 3.22 3.25 1ssgB1 ARG 205 HD3 0.05 0.08 0.05 -0.04 3.22 3.36 1ssgB1 ILE 206 H 0.07 0.28 0.21 -0.55 8.25 8.26 1ssgB1 ILE 206 HA 0.01 0.19 0.92 -0.75 4.18 4.55 1ssgB1 ILE 206 HB 0.14 0.11 0.23 -0.04 1.89 2.33 1ssgB1 ILE 206 HG12 -0.01 -0.07 -0.09 -0.04 1.49 1.28 1ssgB1 ILE 206 HG13 0.03 0.15 -0.32 -0.04 1.21 1.02 1ssgB1 ILE 206 HG23 -0.33 -0.05 -0.02 -0.04 0.93 0.49 1ssgB1 ILE 206 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.80 1ssgB1 ILE 207 H 0.05 0.82 0.31 -0.55 8.25 8.88 1ssgB1 ILE 207 HA 0.18 0.12 0.88 -0.75 4.18 4.61 1ssgB1 ILE 207 HB 0.04 -0.04 -0.69 -0.04 1.89 1.17 1ssgB1 ILE 207 HG12 -0.02 0.14 -0.31 -0.04 1.49 1.25 1ssgB1 ILE 207 HG13 0.05 -0.18 -0.19 -0.04 1.21 0.85 1ssgB1 ILE 207 HG23 -0.00 0.03 -0.50 -0.04 0.93 0.42 1ssgB1 ILE 207 HD13 0.13 -0.02 -0.51 -0.04 0.88 0.43 1ssgB1 TYR 208 H 0.24 0.65 0.37 -0.55 8.29 9.00 1ssgB1 TYR 208 HA 0.27 0.31 0.94 -0.75 4.56 5.33 1ssgB1 TYR 208 HB2 0.30 -0.00 0.06 -0.04 3.06 3.37 1ssgB1 TYR 208 HB3 0.22 0.05 0.16 -0.04 2.98 3.37 1ssgB1 TYR 208 HD2 0.30 -0.01 -0.08 -0.04 7.15 7.32 1ssgB1 TYR 208 HE2 -0.05 -0.06 -0.10 -0.04 6.85 6.60 1ssgB1 GLY 209 H -0.63 0.67 0.40 -0.55 8.43 8.33 1ssgB1 GLY 209 HA2 -0.28 0.15 0.76 -0.51 4.01 4.14 1ssgB1 GLY 209 HA3 -0.27 0.01 0.39 -0.51 4.01 3.64 1ssgB1 GLY 210 H -0.24 0.01 0.13 -0.55 8.43 7.79 1ssgB1 GLY 210 HA2 -0.21 -0.05 0.21 -0.51 4.01 3.45 1ssgB1 GLY 210 HA3 -0.36 0.24 0.84 -0.51 4.01 4.22 1ssgB1 SER 211 H -0.06 -0.06 0.20 -0.55 8.46 7.99 1ssgB1 SER 211 HA -0.01 -0.04 0.28 -0.75 4.49 3.97 1ssgB1 SER 211 HB2 0.02 0.17 -0.55 -0.04 3.95 3.55 1ssgB1 SER 211 HB3 0.02 -0.00 -0.16 -0.04 3.93 3.75 1ssgB1 VAL 212 H -0.04 -0.10 -0.11 -0.55 8.24 7.45 1ssgB1 VAL 212 HA -0.06 0.11 0.52 -0.75 4.13 3.95 1ssgB1 VAL 212 HB -0.08 -0.13 0.04 -0.04 2.12 1.91 1ssgB1 VAL 212 HG13 -0.54 0.02 -0.22 -0.04 0.97 0.19 1ssgB1 VAL 212 HG23 0.04 0.02 -0.16 -0.04 0.95 0.81 1ssgB1 THR 213 H -0.10 0.18 0.18 -0.55 8.28 7.99 1ssgB1 THR 213 HA -0.03 0.19 0.72 -0.75 4.39 4.52 1ssgB1 THR 213 HB -0.02 -0.03 0.12 -0.04 4.32 4.36 1ssgB1 THR 213 HG23 -0.01 0.10 -0.27 -0.04 1.22 0.99 1ssgB1 GLY 214 H -0.01 0.19 0.08 -0.55 8.43 8.14 1ssgB1 GLY 214 HA2 -0.03 0.15 0.34 -0.51 4.01 3.96 1ssgB1 GLY 214 HA3 -0.01 0.09 0.28 -0.51 4.01 3.86 1ssgB1 GLY 215 H -0.02 -0.02 -0.29 -0.55 8.43 7.55 1ssgB1 GLY 215 HA2 -0.02 0.19 0.46 -0.51 4.01 4.13 1ssgB1 GLY 215 HA3 -0.02 0.04 0.24 -0.51 4.01 3.76 1ssgB1 ASN 216 H -0.05 0.05 -0.21 -0.55 8.53 7.78 1ssgB1 ASN 216 HA -0.04 0.30 1.02 -0.75 4.76 5.29 1ssgB1 ASN 216 HB2 -0.05 -0.01 0.13 -0.04 2.88 2.91 1ssgB1 ASN 216 HB3 -0.04 0.04 -0.02 -0.04 2.79 2.73 1ssgB1 ASN 216 HD21 -0.02 0.53 0.20 -0.04 7.03 7.69 1ssgB1 ASN 216 HD22 -0.05 -0.01 0.04 -0.04 7.74 7.69 1ssgB1 CYS 217 H -0.09 0.34 -0.08 -0.55 8.50 8.13 1ssgB1 CYS 217 HA -0.13 0.00 0.30 -0.75 4.58 4.00 1ssgB1 CYS 217 HB2 -0.13 0.07 -0.01 -0.04 2.97 2.86 1ssgB1 CYS 217 HB3 -0.42 -0.05 0.02 -0.04 2.97 2.48 1ssgB1 LYS 218 H -0.00 0.17 -0.14 -0.55 8.42 7.90 1ssgB1 LYS 218 HA 0.02 0.32 0.41 -0.75 4.32 4.31 1ssgB1 LYS 218 HB2 -0.01 -0.06 0.08 -0.04 1.87 1.84 1ssgB1 LYS 218 HB3 -0.02 -0.02 -0.08 -0.04 1.79 1.63 1ssgB1 LYS 218 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.35 1ssgB1 LYS 218 HG3 -0.03 0.43 0.15 -0.04 1.46 1.97 1ssgB1 LYS 218 HD2 -0.01 0.17 -0.01 -0.04 1.69 1.80 1ssgB1 LYS 218 HD3 -0.01 -0.10 0.03 -0.04 1.68 1.57 1ssgB1 LYS 218 HE2 -0.01 -0.03 0.01 -0.04 2.99 2.92 1ssgB1 LYS 218 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.88 1ssgB1 GLU 219 H -0.00 0.09 -0.33 -0.55 8.60 7.82 1ssgB1 GLU 219 HA -0.02 0.12 0.38 -0.75 4.29 4.01 1ssgB1 GLU 219 HB2 -0.02 0.07 0.10 -0.04 2.09 2.20 1ssgB1 GLU 219 HB3 -0.03 -0.06 -0.00 -0.04 1.99 1.86 1ssgB1 GLU 219 HG2 -0.02 0.05 -0.00 -0.04 2.34 2.32 1ssgB1 GLU 219 HG3 -0.02 0.03 0.03 -0.04 2.34 2.34 1ssgB1 LEU 220 H 0.06 0.25 -0.12 -0.55 8.37 8.02 1ssgB1 LEU 220 HA -0.01 -0.05 0.49 -0.75 4.35 4.02 1ssgB1 LEU 220 HB2 0.30 0.05 0.13 -0.04 1.64 2.08 1ssgB1 LEU 220 HB3 0.31 0.03 -0.05 -0.04 1.64 1.88 1ssgB1 LEU 220 HG -0.05 0.00 0.01 -0.04 1.64 1.56 1ssgB1 LEU 220 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.74 1ssgB1 LEU 220 HD23 -0.32 -0.04 -0.11 -0.04 0.89 0.38 1ssgB1 ALA 221 H 0.29 0.65 -0.05 -0.55 8.40 8.74 1ssgB1 ALA 221 HA 0.04 0.07 0.37 -0.75 4.34 4.06 1ssgB1 ALA 221 HB3 0.09 0.01 -0.04 -0.04 1.41 1.43 1ssgB1 SER 222 H -0.02 0.21 -0.43 -0.55 8.46 7.67 1ssgB1 SER 222 HA -0.11 0.05 0.43 -0.75 4.49 4.10 1ssgB1 SER 222 HB2 -0.07 0.10 0.14 -0.04 3.95 4.08 1ssgB1 SER 222 HB3 -0.07 0.15 0.11 -0.04 3.93 4.08 1ssgB1 GLN 223 H -0.08 0.32 -0.37 -0.55 8.47 7.80 1ssgB1 GLN 223 HA -0.18 -0.07 0.38 -0.75 4.36 3.73 1ssgB1 GLN 223 HB2 -0.09 0.27 0.15 -0.04 2.15 2.44 1ssgB1 GLN 223 HB3 -0.07 -0.21 -0.01 -0.04 2.02 1.68 1ssgB1 GLN 223 HG2 -0.08 0.06 0.16 -0.04 2.40 2.50 1ssgB1 GLN 223 HG3 -0.07 0.02 0.08 -0.04 2.39 2.37 1ssgB1 GLN 223 HE21 -0.05 -0.00 -0.03 -0.04 6.97 6.85 1ssgB1 GLN 223 HE22 -0.04 -0.06 0.03 -0.04 7.69 7.58 1ssgB1 HIS 224 H -0.11 0.01 0.18 -0.55 8.41 7.95 1ssgB1 HIS 224 HA -0.01 0.21 0.24 -0.75 4.63 4.33 1ssgB1 HIS 224 HB2 0.00 -0.11 0.16 -0.04 3.26 3.28 1ssgB1 HIS 224 HB3 0.01 0.04 0.07 -0.04 3.20 3.27 1ssgB1 HIS 224 HD2 -0.01 0.07 0.04 -0.04 6.97 7.02 1ssgB1 HIS 224 HE1 -0.01 -0.04 0.03 -0.04 7.75 7.68 1ssgB1 ASP 225 H 0.06 -0.06 -0.16 -0.55 8.40 7.69 1ssgB1 ASP 225 HA 0.09 0.28 0.48 -0.75 4.63 4.73 1ssgB1 ASP 225 HB2 0.09 -0.10 0.00 -0.04 2.71 2.66 1ssgB1 ASP 225 HB3 0.14 0.03 -0.03 -0.04 2.70 2.79 1ssgB1 VAL 226 H -0.02 0.47 -0.49 -0.55 8.24 7.65 1ssgB1 VAL 226 HA -0.12 0.13 0.91 -0.75 4.13 4.30 1ssgB1 VAL 226 HB -0.13 0.22 0.12 -0.04 2.12 2.28 1ssgB1 VAL 226 HG13 -0.17 -0.05 -0.12 -0.04 0.97 0.59 1ssgB1 VAL 226 HG23 -0.66 -0.07 -0.16 -0.04 0.95 0.01 1ssgB1 ASP 227 H 0.07 0.60 0.31 -0.55 8.40 8.84 1ssgB1 ASP 227 HA 0.13 0.26 0.51 -0.75 4.63 4.78 1ssgB1 ASP 227 HB2 0.04 -0.07 -0.04 -0.04 2.71 2.61 1ssgB1 ASP 227 HB3 0.07 0.07 0.07 -0.04 2.70 2.87 1ssgB1 GLY 228 H -0.26 0.11 -0.14 -0.55 8.43 7.59 1ssgB1 GLY 228 HA2 -1.20 0.01 0.28 -0.51 4.01 2.59 1ssgB1 GLY 228 HA3 -0.71 0.37 0.82 -0.51 4.01 3.99 1ssgB1 PHE 229 H -0.17 0.51 0.36 -0.55 8.34 8.49 1ssgB1 PHE 229 HA 0.07 0.33 1.07 -0.75 4.62 5.34 1ssgB1 PHE 229 HB2 0.02 -0.02 -0.05 -0.04 3.15 3.05 1ssgB1 PHE 229 HB3 0.06 -0.06 -0.09 -0.04 3.06 2.93 1ssgB1 PHE 229 HD2 0.16 0.16 -0.06 -0.04 7.28 7.51 1ssgB1 PHE 229 HE2 0.23 0.01 -0.09 -0.04 7.38 7.49 1ssgB1 PHE 229 HZ 0.12 0.02 0.01 -0.04 7.32 7.43 1ssgB1 LEU 230 H 0.12 0.34 -0.12 -0.55 8.37 8.16 1ssgB1 LEU 230 HA 0.08 0.28 0.74 -0.75 4.35 4.70 1ssgB1 LEU 230 HB2 0.04 0.07 -0.10 -0.04 1.64 1.61 1ssgB1 LEU 230 HB3 -0.02 -0.12 -0.01 -0.04 1.64 1.45 1ssgB1 LEU 230 HG 0.04 -0.09 -0.24 -0.04 1.64 1.31 1ssgB1 LEU 230 HD13 0.02 0.05 -0.13 -0.04 0.93 0.83 1ssgB1 LEU 230 HD23 0.05 -0.00 -0.15 -0.04 0.89 0.75 1ssgB1 VAL 231 H 0.08 0.72 0.23 -0.55 8.24 8.72 1ssgB1 VAL 231 HA 0.04 -0.02 0.73 -0.75 4.13 4.13 1ssgB1 VAL 231 HB 0.16 0.05 0.12 -0.04 2.12 2.41 1ssgB1 VAL 231 HG13 0.14 -0.02 -0.25 -0.04 0.97 0.80 1ssgB1 VAL 231 HG23 0.24 0.06 -0.25 -0.04 0.95 0.96 1ssgB1 GLY 232 H 0.01 0.02 0.17 -0.55 8.43 8.08 1ssgB1 GLY 232 HA2 0.02 0.39 0.65 -0.51 4.01 4.56 1ssgB1 GLY 232 HA3 0.02 -0.08 0.44 -0.51 4.01 3.88 1ssgB1 GLY 233 H 0.01 0.10 0.18 -0.55 8.43 8.17 1ssgB1 GLY 233 HA2 0.01 0.13 0.34 -0.51 4.01 3.98 1ssgB1 GLY 233 HA3 0.01 0.08 0.35 -0.51 4.01 3.94 1ssgB1 ALA 234 H 0.02 0.03 -0.34 -0.55 8.40 7.55 1ssgB1 ALA 234 HA 0.02 0.05 0.21 -0.75 4.34 3.87 1ssgB1 ALA 234 HB3 0.05 0.00 -0.03 -0.04 1.41 1.40 1ssgB1 SER 235 H -0.02 0.56 -0.49 -0.55 8.46 7.96 1ssgB1 SER 235 HA -0.44 0.04 0.42 -0.75 4.49 3.75 1ssgB1 SER 235 HB2 -0.43 -0.02 -0.06 -0.04 3.95 3.40 1ssgB1 SER 235 HB3 -0.28 -0.04 0.00 -0.04 3.93 3.57 1ssgB1 LEU 236 H -0.05 0.34 -0.24 -0.55 8.37 7.87 1ssgB1 LEU 236 HA -0.28 0.10 0.53 -0.75 4.35 3.94 1ssgB1 LEU 236 HB2 -0.07 0.05 0.02 -0.04 1.64 1.60 1ssgB1 LEU 236 HB3 -0.15 -0.07 0.04 -0.04 1.64 1.43 1ssgB1 LEU 236 HG -0.04 0.03 -0.02 -0.04 1.64 1.57 1ssgB1 LEU 236 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 1ssgB1 LEU 236 HD23 -0.28 0.02 -0.09 -0.04 0.89 0.49 1ssgB1 LYS 237 H -0.01 0.21 -0.41 -0.55 8.42 7.66 1ssgB1 LYS 237 HA -0.02 0.18 0.53 -0.75 4.32 4.25 1ssgB1 LYS 237 HB2 0.03 -0.10 0.05 -0.04 1.87 1.80 1ssgB1 LYS 237 HB3 0.01 0.00 0.12 -0.04 1.79 1.88 1ssgB1 LYS 237 HG2 -0.02 -0.01 -0.13 -0.04 1.46 1.26 1ssgB1 LYS 237 HG3 0.01 -0.06 -0.02 -0.04 1.46 1.34 1ssgB1 LYS 237 HD2 -0.00 -0.01 -0.00 -0.04 1.69 1.64 1ssgB1 LYS 237 HD3 -0.01 0.04 -0.05 -0.04 1.68 1.61 1ssgB1 LYS 237 HE2 -0.00 0.02 -0.07 -0.04 2.99 2.90 1ssgB1 LYS 237 HE3 0.01 -0.08 -0.12 -0.04 2.99 2.75 1ssgB1 PRO 238 HA 0.05 0.18 0.53 -0.51 4.44 4.70 1ssgB1 PRO 238 HB2 0.02 0.03 -0.01 -0.04 2.28 2.28 1ssgB1 PRO 238 HB3 0.02 0.09 0.12 -0.04 2.02 2.21 1ssgB1 PRO 238 HG2 0.02 -0.07 0.09 -0.04 2.03 2.03 1ssgB1 PRO 238 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 1ssgB1 PRO 238 HD2 0.01 0.04 0.23 -0.04 3.68 3.92 1ssgB1 PRO 238 HD3 -0.00 0.20 0.18 -0.04 3.65 3.99 1ssgB1 GLU 239 H 0.04 0.11 -0.18 -0.55 8.60 8.03 1ssgB1 GLU 239 HA 0.03 0.08 0.29 -0.75 4.29 3.94 1ssgB1 GLU 239 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 1ssgB1 GLU 239 HB3 0.02 0.05 0.09 -0.04 1.99 2.12 1ssgB1 GLU 239 HG2 0.06 0.14 -0.13 -0.04 2.34 2.38 1ssgB1 GLU 239 HG3 0.04 -0.10 -0.20 -0.04 2.34 2.04 1ssgB1 PHE 240 H 0.20 0.39 -0.61 -0.55 8.34 7.76 1ssgB1 PHE 240 HA 0.02 -0.09 0.27 -0.75 4.62 4.07 1ssgB1 PHE 240 HB2 0.04 0.20 0.09 -0.04 3.15 3.44 1ssgB1 PHE 240 HB3 0.04 0.11 0.00 -0.04 3.06 3.17 1ssgB1 PHE 240 HD2 0.05 -0.03 -0.14 -0.04 7.28 7.12 1ssgB1 PHE 240 HE2 0.02 0.03 -0.23 -0.04 7.38 7.17 1ssgB1 PHE 240 HZ -0.06 0.05 -0.25 -0.04 7.32 7.02 1ssgB1 VAL 241 H 0.08 0.48 -0.19 -0.55 8.24 8.06 1ssgB1 VAL 241 HA -0.13 0.08 0.35 -0.75 4.13 3.67 1ssgB1 VAL 241 HB 0.01 0.04 0.12 -0.04 2.12 2.25 1ssgB1 VAL 241 HG13 -0.02 0.01 -0.16 -0.04 0.97 0.76 1ssgB1 VAL 241 HG23 0.03 0.01 0.02 -0.04 0.95 0.96 1ssgB1 ASP 242 H -0.00 0.08 -0.18 -0.55 8.40 7.75 1ssgB1 ASP 242 HA -0.01 0.08 0.36 -0.75 4.63 4.32 1ssgB1 ASP 242 HB2 0.00 0.01 0.11 -0.04 2.71 2.79 1ssgB1 ASP 242 HB3 -0.00 0.03 0.03 -0.04 2.70 2.72 1ssgB1 ILE 243 H -0.04 0.41 -0.39 -0.55 8.25 7.67 1ssgB1 ILE 243 HA 0.03 0.01 0.38 -0.75 4.18 3.84 1ssgB1 ILE 243 HB -0.03 0.16 0.01 -0.04 1.89 1.99 1ssgB1 ILE 243 HG12 -0.11 -0.00 -0.36 -0.04 1.49 0.98 1ssgB1 ILE 243 HG13 -0.01 0.02 -0.27 -0.04 1.21 0.92 1ssgB1 ILE 243 HG23 0.02 -0.02 -0.24 -0.04 0.93 0.65 1ssgB1 ILE 243 HD13 0.03 -0.08 -0.40 -0.04 0.88 0.38 1ssgB1 ILE 244 H -0.25 0.58 -0.03 -0.55 8.25 8.00 1ssgB1 ILE 244 HA -0.03 0.01 0.47 -0.75 4.18 3.89 1ssgB1 ILE 244 HB -0.18 0.21 0.14 -0.04 1.89 2.02 1ssgB1 ILE 244 HG12 -0.38 0.01 -0.05 -0.04 1.49 1.03 1ssgB1 ILE 244 HG13 -0.89 -0.04 -0.05 -0.04 1.21 0.19 1ssgB1 ILE 244 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.70 1ssgB1 ILE 244 HD13 -0.42 -0.01 -0.14 -0.04 0.88 0.27 1ssgB1 ASN 245 H 0.01 0.33 -0.56 -0.55 8.53 7.76 1ssgB1 ASN 245 HA 0.09 0.09 0.68 -0.75 4.76 4.87 1ssgB1 ASN 245 HB2 0.02 0.11 0.08 -0.04 2.88 3.04 1ssgB1 ASN 245 HB3 0.05 -0.16 0.16 -0.04 2.79 2.80 1ssgB1 ASN 245 HD21 -0.01 0.34 0.08 -0.04 7.03 7.40 1ssgB1 ASN 245 HD22 -0.00 -0.09 -0.08 -0.04 7.74 7.53 1ssgB1 ALA 246 H 0.17 0.42 -0.56 -0.55 8.40 7.88 1ssgB1 ALA 246 HA 0.04 0.01 0.23 -0.75 4.34 3.87 1ssgB1 ALA 246 HB3 0.27 -0.00 -0.09 -0.04 1.41 1.55 1ssgB1 LYS 247 H -0.28 0.06 -0.44 -0.55 8.42 7.20 1ssgB1 LYS 247 HA -0.31 0.16 0.55 -0.75 4.32 3.96 1ssgB1 LYS 247 HB2 -0.66 -0.04 -0.03 -0.04 1.87 1.10 1ssgB1 LYS 247 HB3 -0.68 -0.01 -0.06 -0.04 1.79 1.00 1ssgB1 LYS 247 HG2 -0.42 0.04 -0.04 -0.04 1.46 1.01 1ssgB1 LYS 247 HG3 -0.62 -0.05 -0.18 -0.04 1.46 0.57 1ssgB1 LYS 247 HD2 -1.03 0.09 -0.05 -0.04 1.69 0.66 1ssgB1 LYS 247 HD3 -1.70 -0.06 -0.06 -0.04 1.68 -0.17 1ssgB1 LYS 247 HE2 -0.14 0.03 0.01 -0.04 2.99 2.84 1ssgB1 LYS 247 HE3 -0.29 -0.07 -0.03 -0.04 2.99 2.56 1ssgB1 HIS 248 H -0.08 0.22 -0.31 -0.55 8.41 7.70 1ssgB1 HIS 248 HA -0.05 0.20 0.59 -0.75 4.63 4.62 1ssgB1 HIS 248 HB2 -0.03 -0.02 0.04 -0.04 3.26 3.22 1ssgB1 HIS 248 HB3 -0.03 -0.01 0.05 -0.04 3.20 3.16 1ssgB1 HIS 248 HD2 -0.05 -0.01 -0.09 -0.04 6.97 6.78 1ssgB1 HIS 248 HE1 -0.03 0.01 -0.05 -0.04 7.75 7.64