============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. HIS 16 0.900 21.933 37.021 46.292 -99.200 -91.000 PHE 27 1.000 43.096 30.776 70.712 -99.200 -91.000 PHE 29 1.000 36.934 32.989 70.364 -99.200 -91.000 TYR 32 0.840 44.850 35.219 73.502 -99.200 -91.000 TYR 33 0.840 41.710 43.647 71.857 -99.200 -91.000 TRP 36 1.040 36.605 37.915 60.903 -99.200 -91.000 TRP6 36 1.020 36.643 35.731 59.976 -99.200 -91.000 TRP 47 1.040 42.651 44.680 60.769 -99.200 -91.000 TRP6 47 1.020 41.206 46.417 61.472 -99.200 -91.000 TYR 58 0.840 33.244 39.115 74.700 -99.200 -91.000 TYR 62 0.840 32.841 46.124 61.860 -99.200 -91.000 PHE 70 1.000 32.219 42.521 54.344 -99.200 -91.000 TYR 82 0.840 29.910 32.339 64.210 -99.200 -91.000 TYR 96 0.840 37.048 37.557 52.893 -99.200 -91.000 TYR 97 0.840 44.692 34.153 54.869 -99.200 -91.000 TYR 105 0.840 47.794 38.061 80.048 -99.200 -91.000 TYR 108 0.840 53.932 44.211 74.115 -99.200 -91.000 TRP 111 1.040 49.665 40.979 71.264 -99.200 -91.000 TRP6 111 1.020 49.511 43.231 71.945 -99.200 -91.000 PHE 112 1.000 47.084 41.118 62.958 -99.200 -91.000 TYR 114 0.840 49.959 31.447 67.573 -99.200 -91.000 TRP 115 1.040 48.256 35.701 60.259 -99.200 -91.000 TRP6 115 1.020 47.514 37.190 58.581 -99.200 -91.000 TYR 134 0.840 38.721 16.461 29.200 -99.200 -91.000 TYR 155 0.840 38.442 24.639 38.041 -99.200 -91.000 PHE 156 1.000 32.916 31.071 38.768 -99.200 -91.000 TRP 164 1.040 49.566 13.955 40.466 -99.200 -91.000 TRP6 164 1.020 48.785 13.217 38.355 -99.200 -91.000 HIS 174 0.900 56.606 21.522 39.147 -99.200 -91.000 PHE 176 1.000 52.232 23.970 35.523 -99.200 -91.000 TYR 185 0.840 38.902 30.456 38.103 -99.200 -91.000 HIS 209 0.900 34.559 22.810 41.471 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wcbB1 GLU 1 HA -0.01 -0.10 0.24 -0.75 4.29 3.66 1wcbB1 GLU 1 HB2 0.01 -0.04 0.04 -0.04 2.09 2.05 1wcbB1 GLU 1 HB3 0.01 -0.04 -0.00 -0.04 1.99 1.92 1wcbB1 GLU 1 HG2 0.01 0.21 -0.22 -0.04 2.34 2.30 1wcbB1 GLU 1 HG3 0.02 -0.05 0.00 -0.04 2.34 2.27 1wcbB1 VAL 2 H -0.11 0.02 0.11 -0.55 8.24 7.71 1wcbB1 VAL 2 HA 0.02 0.05 0.44 -0.75 4.13 3.88 1wcbB1 VAL 2 HB -0.57 -0.01 0.08 -0.04 2.12 1.58 1wcbB1 VAL 2 HG13 -0.99 -0.02 -0.12 -0.04 0.97 -0.20 1wcbB1 VAL 2 HG23 -0.68 -0.00 0.06 -0.04 0.95 0.29 1wcbB1 LYS 3 H 0.18 0.55 0.41 -0.55 8.42 9.01 1wcbB1 LYS 3 HA 0.03 0.13 0.95 -0.75 4.32 4.67 1wcbB1 LYS 3 HB2 0.02 0.14 -0.23 -0.04 1.87 1.76 1wcbB1 LYS 3 HB3 0.02 -0.11 0.05 -0.04 1.79 1.71 1wcbB1 LYS 3 HG2 0.01 -0.02 -0.25 -0.04 1.46 1.17 1wcbB1 LYS 3 HG3 0.02 0.02 -0.00 -0.04 1.46 1.46 1wcbB1 LYS 3 HD2 -0.01 -0.04 -0.13 -0.04 1.69 1.47 1wcbB1 LYS 3 HD3 -0.00 -0.03 -0.09 -0.04 1.68 1.52 1wcbB1 LYS 3 HE2 -0.00 -0.03 -0.09 -0.04 2.99 2.82 1wcbB1 LYS 3 HE3 0.00 -0.04 -0.06 -0.04 2.99 2.85 1wcbB1 LEU 4 H 0.05 0.28 0.14 -0.55 8.37 8.29 1wcbB1 LEU 4 HA 0.03 0.21 0.83 -0.75 4.35 4.66 1wcbB1 LEU 4 HB2 0.06 0.11 -0.14 -0.04 1.64 1.63 1wcbB1 LEU 4 HB3 0.03 -0.13 -0.16 -0.04 1.64 1.35 1wcbB1 LEU 4 HG -0.05 -0.05 -0.24 -0.04 1.64 1.25 1wcbB1 LEU 4 HD13 0.13 0.01 -0.25 -0.04 0.93 0.78 1wcbB1 LEU 4 HD23 -0.04 -0.01 -0.38 -0.04 0.89 0.42 1wcbB1 GLN 5 H -0.03 0.44 0.08 -0.55 8.47 8.42 1wcbB1 GLN 5 HA 0.02 0.05 0.96 -0.75 4.36 4.64 1wcbB1 GLN 5 HB2 0.00 0.05 -0.03 -0.04 2.15 2.13 1wcbB1 GLN 5 HB3 -0.02 0.13 0.06 -0.04 2.02 2.15 1wcbB1 GLN 5 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 1wcbB1 GLN 5 HG3 -0.02 -0.13 -0.08 -0.04 2.39 2.12 1wcbB1 GLN 5 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 1wcbB1 GLN 5 HE22 -0.01 -0.07 -0.05 -0.04 7.69 7.52 1wcbB1 GLU 6 H 0.04 0.02 0.19 -0.55 8.60 8.30 1wcbB1 GLU 6 HA 0.07 0.34 1.01 -0.75 4.29 4.95 1wcbB1 GLU 6 HB2 0.09 -0.02 -0.03 -0.04 2.09 2.09 1wcbB1 GLU 6 HB3 0.23 0.08 0.13 -0.04 1.99 2.38 1wcbB1 GLU 6 HG2 0.25 0.07 -0.02 -0.04 2.34 2.59 1wcbB1 GLU 6 HG3 0.02 -0.01 -0.00 -0.04 2.34 2.31 1wcbB1 SER 7 H 0.08 0.55 0.46 -0.55 8.46 9.00 1wcbB1 SER 7 HA 0.00 0.11 0.54 -0.75 4.49 4.39 1wcbB1 SER 7 HB2 -0.01 -0.06 0.17 -0.04 3.95 4.01 1wcbB1 SER 7 HB3 -0.00 0.15 -0.16 -0.04 3.93 3.88 1wcbB1 GLY 8 H -0.02 0.23 0.15 -0.55 8.43 8.24 1wcbB1 GLY 8 HA2 -0.03 0.04 0.40 -0.51 4.01 3.91 1wcbB1 GLY 8 HA3 -0.04 0.18 0.84 -0.51 4.01 4.47 1wcbB1 GLY 9 H -0.05 -0.06 -0.44 -0.55 8.43 7.34 1wcbB1 GLY 9 HA2 -0.11 0.02 0.19 -0.51 4.01 3.59 1wcbB1 GLY 9 HA3 -0.06 -0.03 0.03 -0.51 4.01 3.44 1wcbB1 GLY 10 H -0.07 0.17 0.28 -0.55 8.43 8.26 1wcbB1 GLY 10 HA2 -0.06 0.07 0.38 -0.51 4.01 3.89 1wcbB1 GLY 10 HA3 -0.05 0.09 0.53 -0.51 4.01 4.07 1wcbB1 LEU 11 H -0.02 0.17 0.22 -0.55 8.37 8.19 1wcbB1 LEU 11 HA 0.01 0.27 0.93 -0.75 4.35 4.81 1wcbB1 LEU 11 HB2 0.03 -0.02 0.10 -0.04 1.64 1.72 1wcbB1 LEU 11 HB3 0.04 -0.01 0.19 -0.04 1.64 1.82 1wcbB1 LEU 11 HG 0.09 -0.03 -0.28 -0.04 1.64 1.39 1wcbB1 LEU 11 HD13 0.23 0.07 0.00 -0.04 0.93 1.19 1wcbB1 LEU 11 HD23 0.20 0.05 -0.03 -0.04 0.89 1.06 1wcbB1 VAL 12 H 0.04 0.60 0.39 -0.55 8.24 8.72 1wcbB1 VAL 12 HA 0.04 0.10 0.76 -0.75 4.13 4.28 1wcbB1 VAL 12 HB -0.01 0.04 -0.27 -0.04 2.12 1.84 1wcbB1 VAL 12 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.65 1wcbB1 VAL 12 HG23 0.04 0.04 -0.21 -0.04 0.95 0.78 1wcbB1 GLN 13 H 0.04 0.10 0.12 -0.55 8.47 8.18 1wcbB1 GLN 13 HA -0.06 0.27 0.44 -0.75 4.36 4.25 1wcbB1 GLN 13 HB2 -0.62 -0.08 0.07 -0.04 2.15 1.48 1wcbB1 GLN 13 HB3 -0.37 0.06 0.01 -0.04 2.02 1.68 1wcbB1 GLN 13 HG2 -0.05 0.08 0.07 -0.04 2.40 2.46 1wcbB1 GLN 13 HG3 0.01 -0.02 0.03 -0.04 2.39 2.37 1wcbB1 GLN 13 HE21 0.06 -0.03 0.02 -0.04 6.97 6.97 1wcbB1 GLN 13 HE22 -0.07 0.01 0.03 -0.04 7.69 7.61 1wcbB1 PRO 14 HA -0.03 0.29 0.41 -0.51 4.44 4.60 1wcbB1 PRO 14 HB2 -0.06 0.00 0.06 -0.04 2.28 2.24 1wcbB1 PRO 14 HB3 -0.02 0.01 0.07 -0.04 2.02 2.04 1wcbB1 PRO 14 HG2 -0.03 -0.03 0.02 -0.04 2.03 1.95 1wcbB1 PRO 14 HG3 -0.01 0.08 -0.16 -0.04 2.03 1.91 1wcbB1 PRO 14 HD2 -0.11 0.11 0.07 -0.04 3.68 3.71 1wcbB1 PRO 14 HD3 -0.05 0.17 -0.28 -0.04 3.65 3.45 1wcbB1 GLY 15 H 0.00 0.49 0.21 -0.55 8.43 8.58 1wcbB1 GLY 15 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 1wcbB1 GLY 15 HA3 0.02 0.15 0.72 -0.51 4.01 4.40 1wcbB1 HIS 16 H 0.02 0.43 -0.30 -0.55 8.41 8.01 1wcbB1 HIS 16 HA -0.01 0.13 0.65 -0.75 4.63 4.65 1wcbB1 HIS 16 HB2 -0.01 0.23 0.08 -0.04 3.26 3.52 1wcbB1 HIS 16 HB3 -0.02 -0.12 0.24 -0.04 3.20 3.25 1wcbB1 HIS 16 HD2 -0.00 -0.01 -0.38 -0.04 6.97 6.53 1wcbB1 HIS 16 HE1 -0.00 0.00 0.01 -0.04 7.75 7.71 1wcbB1 SER 17 H 0.05 0.18 0.22 -0.55 8.46 8.36 1wcbB1 SER 17 HA -0.03 0.32 1.06 -0.75 4.49 5.08 1wcbB1 SER 17 HB2 -0.05 -0.07 0.05 -0.04 3.95 3.84 1wcbB1 SER 17 HB3 -0.07 0.04 0.03 -0.04 3.93 3.89 1wcbB1 LEU 18 H -0.15 0.66 0.32 -0.55 8.37 8.66 1wcbB1 LEU 18 HA -0.09 0.10 0.68 -0.75 4.35 4.29 1wcbB1 LEU 18 HB2 -0.10 0.03 -0.28 -0.04 1.64 1.26 1wcbB1 LEU 18 HB3 -0.21 -0.05 -0.05 -0.04 1.64 1.29 1wcbB1 LEU 18 HG -0.16 0.01 -0.30 -0.04 1.64 1.14 1wcbB1 LEU 18 HD13 -0.07 0.03 0.04 -0.04 0.93 0.89 1wcbB1 LEU 18 HD23 -0.14 0.00 -0.18 -0.04 0.89 0.53 1wcbB1 ARG 19 H -0.10 0.22 0.13 -0.55 8.46 8.15 1wcbB1 ARG 19 HA -0.18 0.27 1.15 -0.75 4.34 4.83 1wcbB1 ARG 19 HB2 -0.09 -0.05 -0.00 -0.04 1.90 1.73 1wcbB1 ARG 19 HB3 -0.04 -0.01 0.08 -0.04 1.80 1.79 1wcbB1 ARG 19 HG2 0.05 0.14 -0.15 -0.04 1.67 1.66 1wcbB1 ARG 19 HG3 -0.07 -0.05 -0.10 -0.04 1.67 1.41 1wcbB1 ARG 19 HD2 -0.18 -0.04 -0.13 -0.04 3.22 2.83 1wcbB1 ARG 19 HD3 -0.10 -0.01 -0.08 -0.04 3.22 2.98 1wcbB1 LEU 20 H -0.25 0.46 0.29 -0.55 8.37 8.31 1wcbB1 LEU 20 HA -0.08 0.22 0.97 -0.75 4.35 4.70 1wcbB1 LEU 20 HB2 -0.57 -0.07 0.06 -0.04 1.64 1.01 1wcbB1 LEU 20 HB3 -0.11 0.05 0.12 -0.04 1.64 1.65 1wcbB1 LEU 20 HG -0.45 0.02 -0.18 -0.04 1.64 1.00 1wcbB1 LEU 20 HD13 -0.52 -0.01 -0.08 -0.04 0.93 0.28 1wcbB1 LEU 20 HD23 -0.18 0.02 -0.32 -0.04 0.89 0.37 1wcbB1 SER 21 H 0.06 0.47 0.31 -0.55 8.46 8.76 1wcbB1 SER 21 HA 0.01 0.32 0.97 -0.75 4.49 5.04 1wcbB1 SER 21 HB2 -0.01 -0.03 -0.07 -0.04 3.95 3.80 1wcbB1 SER 21 HB3 -0.24 -0.06 -0.03 -0.04 3.93 3.57 1wcbB1 CYS 22 H -0.19 0.31 0.17 -0.55 8.50 8.24 1wcbB1 CYS 22 HA -0.03 0.34 0.75 -0.75 4.58 4.89 1wcbB1 CYS 22 HB2 -0.18 0.00 -0.17 -0.04 2.97 2.58 1wcbB1 CYS 22 HB3 -0.25 -0.00 0.08 -0.04 2.97 2.77 1wcbB1 ALA 23 H -0.09 0.58 0.24 -0.55 8.40 8.59 1wcbB1 ALA 23 HA -0.22 0.04 0.63 -0.75 4.34 4.04 1wcbB1 ALA 23 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 1wcbB1 THR 24 H -0.32 0.41 0.40 -0.55 8.28 8.21 1wcbB1 THR 24 HA -0.05 0.44 1.16 -0.75 4.39 5.20 1wcbB1 THR 24 HB -0.10 -0.05 0.14 -0.04 4.32 4.26 1wcbB1 THR 24 HG23 0.04 0.01 -0.07 -0.04 1.22 1.16 1wcbB1 SER 25 H -0.01 0.51 0.41 -0.55 8.46 8.82 1wcbB1 SER 25 HA -0.21 0.01 0.51 -0.75 4.49 4.04 1wcbB1 SER 25 HB2 -0.07 -0.07 0.15 -0.04 3.95 3.92 1wcbB1 SER 25 HB3 -0.10 0.16 -0.14 -0.04 3.93 3.82 1wcbB1 GLY 26 H -0.06 0.10 0.16 -0.55 8.43 8.09 1wcbB1 GLY 26 HA2 0.03 0.05 0.27 -0.51 4.01 3.84 1wcbB1 GLY 26 HA3 0.08 0.54 0.42 -0.51 4.01 4.55 1wcbB1 PHE 27 H -0.17 0.20 -0.10 -0.55 8.34 7.72 1wcbB1 PHE 27 HA 0.01 0.09 0.38 -0.75 4.62 4.35 1wcbB1 PHE 27 HB2 -0.05 -0.06 -0.01 -0.04 3.15 2.99 1wcbB1 PHE 27 HB3 -0.15 0.19 -0.14 -0.04 3.06 2.92 1wcbB1 PHE 27 HD2 -0.20 0.05 -0.44 -0.04 7.28 6.65 1wcbB1 PHE 27 HE2 -0.11 0.10 -0.08 -0.04 7.38 7.25 1wcbB1 PHE 27 HZ -0.01 0.03 -0.10 -0.04 7.32 7.20 1wcbB1 THR 28 H 0.30 0.18 0.05 -0.55 8.28 8.25 1wcbB1 THR 28 HA 0.05 0.09 0.52 -0.75 4.39 4.30 1wcbB1 THR 28 HB 0.24 -0.01 0.18 -0.04 4.32 4.68 1wcbB1 THR 28 HG23 0.10 -0.03 -0.05 -0.04 1.22 1.20 1wcbB1 PHE 29 H 0.01 0.27 0.21 -0.55 8.34 8.28 1wcbB1 PHE 29 HA -0.08 0.11 0.24 -0.75 4.62 4.13 1wcbB1 PHE 29 HB2 -0.27 0.11 0.14 -0.04 3.15 3.09 1wcbB1 PHE 29 HB3 -0.07 -0.08 0.13 -0.04 3.06 3.00 1wcbB1 PHE 29 HD2 -0.13 -0.04 -0.08 -0.04 7.28 6.99 1wcbB1 PHE 29 HE2 -0.05 -0.04 -0.23 -0.04 7.38 7.02 1wcbB1 PHE 29 HZ -0.07 -0.02 -0.36 -0.04 7.32 6.83 1wcbB1 THR 30 H 0.17 0.10 -0.07 -0.55 8.28 7.93 1wcbB1 THR 30 HA 0.05 0.12 0.30 -0.75 4.39 4.10 1wcbB1 THR 30 HB 0.12 -0.07 0.05 -0.04 4.32 4.38 1wcbB1 THR 30 HG23 0.19 0.02 0.08 -0.04 1.22 1.46 1wcbB1 ASP 31 H 0.12 0.21 -0.37 -0.55 8.40 7.82 1wcbB1 ASP 31 HA -0.06 -0.05 0.50 -0.75 4.63 4.27 1wcbB1 ASP 31 HB2 0.04 0.19 0.08 -0.04 2.71 2.98 1wcbB1 ASP 31 HB3 -0.19 -0.11 0.12 -0.04 2.70 2.48 1wcbB1 TYR 32 H 0.18 0.56 -0.31 -0.55 8.29 8.17 1wcbB1 TYR 32 HA 0.05 0.21 1.29 -0.75 4.56 5.35 1wcbB1 TYR 32 HB2 0.07 0.04 -0.02 -0.04 3.06 3.11 1wcbB1 TYR 32 HB3 -0.01 0.18 -0.02 -0.04 2.98 3.08 1wcbB1 TYR 32 HD2 0.11 0.26 -0.17 -0.04 7.15 7.31 1wcbB1 TYR 32 HE2 0.18 -0.08 -0.09 -0.04 6.85 6.82 1wcbB1 TYR 33 H 0.22 0.63 0.17 -0.55 8.29 8.75 1wcbB1 TYR 33 HA -0.07 0.17 0.64 -0.75 4.56 4.55 1wcbB1 TYR 33 HB2 -0.16 -0.14 0.06 -0.04 3.06 2.77 1wcbB1 TYR 33 HB3 -0.07 0.02 0.05 -0.04 2.98 2.93 1wcbB1 TYR 33 HD2 -0.11 0.05 -0.06 -0.04 7.15 7.00 1wcbB1 TYR 33 HE2 -0.11 0.00 -0.06 -0.04 6.85 6.64 1wcbB1 MET 34 H 0.00 0.54 0.39 -0.55 8.47 8.85 1wcbB1 MET 34 HA -0.13 0.21 0.98 -0.75 4.52 4.82 1wcbB1 MET 34 HB2 -0.11 -0.05 0.05 -0.04 2.15 2.00 1wcbB1 MET 34 HB3 -0.24 0.01 0.03 -0.04 2.03 1.78 1wcbB1 MET 34 HG2 -0.20 0.08 -0.49 -0.04 2.63 1.98 1wcbB1 MET 34 HG3 -0.05 -0.05 -0.15 -0.04 2.56 2.27 1wcbB1 MET 34 HE3 -0.03 -0.01 -0.21 -0.04 2.10 1.81 1wcbB1 SER 35 H -0.31 0.54 0.38 -0.55 8.46 8.52 1wcbB1 SER 35 HA 0.00 0.28 1.30 -0.75 4.49 5.32 1wcbB1 SER 35 HB2 -0.30 -0.04 0.04 -0.04 3.95 3.61 1wcbB1 SER 35 HB3 0.22 0.04 -0.01 -0.04 3.93 4.14 1wcbB1 TRP 36 H -0.04 0.51 0.35 -0.55 7.97 8.24 1wcbB1 TRP 36 HA -0.06 0.36 1.02 -0.75 4.62 5.19 1wcbB1 TRP 36 HB2 -0.11 -0.07 0.06 -0.04 3.23 3.07 1wcbB1 TRP 36 HB3 0.03 0.02 -0.08 -0.04 3.23 3.17 1wcbB1 TRP 36 HD1 -0.04 -0.03 -0.21 -0.04 7.22 6.91 1wcbB1 TRP 36 HE1 0.02 0.15 -0.32 -0.04 10.20 10.01 1wcbB1 TRP 36 HE3 0.10 0.04 -0.24 -0.04 7.59 7.45 1wcbB1 TRP 36 HZ2 -0.04 0.06 -0.63 -0.04 7.44 6.79 1wcbB1 TRP 36 HZ3 0.04 -0.01 -0.28 -0.04 7.13 6.84 1wcbB1 TRP 36 HH2 -0.04 0.04 -0.45 -0.04 7.19 6.69 1wcbB1 VAL 37 H 0.27 0.65 0.38 -0.55 8.24 8.99 1wcbB1 VAL 37 HA 0.14 0.18 1.10 -0.75 4.13 4.80 1wcbB1 VAL 37 HB 0.15 -0.00 0.01 -0.04 2.12 2.23 1wcbB1 VAL 37 HG13 0.42 0.03 -0.19 -0.04 0.97 1.20 1wcbB1 VAL 37 HG23 0.19 -0.04 -0.27 -0.04 0.95 0.79 1wcbB1 ARG 38 H 0.10 0.57 0.38 -0.55 8.46 8.96 1wcbB1 ARG 38 HA 0.02 0.39 1.17 -0.75 4.34 5.17 1wcbB1 ARG 38 HB2 -0.82 0.00 -0.12 -0.04 1.90 0.92 1wcbB1 ARG 38 HB3 -0.93 -0.09 -0.20 -0.04 1.80 0.55 1wcbB1 ARG 38 HG2 -0.07 -0.05 -0.03 -0.04 1.67 1.48 1wcbB1 ARG 38 HG3 -0.09 0.07 -0.29 -0.04 1.67 1.32 1wcbB1 ARG 38 HD2 -0.11 0.11 -0.22 -0.04 3.22 2.96 1wcbB1 ARG 38 HD3 -0.17 -0.06 -0.16 -0.04 3.22 2.79 1wcbB1 GLN 39 H 0.02 0.31 0.11 -0.55 8.47 8.37 1wcbB1 GLN 39 HA 0.10 0.36 0.68 -0.75 4.36 4.75 1wcbB1 GLN 39 HB2 0.22 -0.05 -0.23 -0.04 2.15 2.04 1wcbB1 GLN 39 HB3 0.29 -0.07 0.07 -0.04 2.02 2.27 1wcbB1 GLN 39 HG2 0.12 -0.07 -0.18 -0.04 2.40 2.22 1wcbB1 GLN 39 HG3 0.10 0.25 -0.27 -0.04 2.39 2.43 1wcbB1 GLN 39 HE21 0.00 -0.08 -0.04 -0.04 6.97 6.81 1wcbB1 GLN 39 HE22 0.05 0.08 -0.04 -0.04 7.69 7.74 1wcbB1 PRO 40 HA 0.08 0.06 0.70 -0.51 4.44 4.76 1wcbB1 PRO 40 HB2 0.07 0.02 0.05 -0.04 2.28 2.38 1wcbB1 PRO 40 HB3 0.07 0.32 0.20 -0.04 2.02 2.57 1wcbB1 PRO 40 HG2 0.06 -0.07 0.03 -0.04 2.03 2.01 1wcbB1 PRO 40 HG3 0.06 0.02 0.04 -0.04 2.03 2.11 1wcbB1 PRO 40 HD2 0.07 0.31 0.10 -0.04 3.68 4.11 1wcbB1 PRO 40 HD3 0.04 0.08 -0.04 -0.04 3.65 3.68 1wcbB1 PRO 41 HA 0.07 -0.02 0.45 -0.51 4.44 4.43 1wcbB1 PRO 41 HB2 0.08 0.03 -0.00 -0.04 2.28 2.35 1wcbB1 PRO 41 HB3 0.07 -0.00 0.11 -0.04 2.02 2.16 1wcbB1 PRO 41 HG2 0.09 0.03 0.07 -0.04 2.03 2.17 1wcbB1 PRO 41 HG3 0.10 0.00 0.04 -0.04 2.03 2.13 1wcbB1 PRO 41 HD2 0.09 0.28 0.21 -0.04 3.68 4.21 1wcbB1 PRO 41 HD3 0.08 0.06 0.14 -0.04 3.65 3.88 1wcbB1 GLY 42 H 0.06 0.10 0.18 -0.55 8.43 8.22 1wcbB1 GLY 42 HA2 0.05 -0.03 0.37 -0.51 4.01 3.89 1wcbB1 GLY 42 HA3 0.05 0.02 0.38 -0.51 4.01 3.95 1wcbB1 LYS 43 H 0.06 0.57 -0.31 -0.55 8.42 8.19 1wcbB1 LYS 43 HA 0.05 0.17 0.99 -0.75 4.32 4.78 1wcbB1 LYS 43 HB2 0.06 0.01 0.11 -0.04 1.87 2.00 1wcbB1 LYS 43 HB3 0.05 -0.07 0.10 -0.04 1.79 1.83 1wcbB1 LYS 43 HG2 0.06 0.17 -0.39 -0.04 1.46 1.26 1wcbB1 LYS 43 HG3 0.06 0.03 -0.18 -0.04 1.46 1.33 1wcbB1 LYS 43 HD2 0.05 -0.06 -0.05 -0.04 1.69 1.59 1wcbB1 LYS 43 HD3 0.06 0.00 -0.06 -0.04 1.68 1.64 1wcbB1 LYS 43 HE2 0.05 -0.08 0.00 -0.04 2.99 2.92 1wcbB1 LYS 43 HE3 0.06 0.04 0.01 -0.04 2.99 3.06 1wcbB1 ALA 44 H 0.05 0.05 0.13 -0.55 8.40 8.08 1wcbB1 ALA 44 HA 0.05 0.09 0.57 -0.75 4.34 4.30 1wcbB1 ALA 44 HB3 0.05 -0.01 0.12 -0.04 1.41 1.54 1wcbB1 LEU 45 H 0.08 0.03 0.18 -0.55 8.37 8.11 1wcbB1 LEU 45 HA 0.16 0.25 0.61 -0.75 4.35 4.62 1wcbB1 LEU 45 HB2 0.16 -0.07 0.06 -0.04 1.64 1.75 1wcbB1 LEU 45 HB3 0.28 -0.02 -0.01 -0.04 1.64 1.86 1wcbB1 LEU 45 HG 0.05 -0.03 0.05 -0.04 1.64 1.67 1wcbB1 LEU 45 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 1wcbB1 LEU 45 HD23 0.06 0.02 -0.09 -0.04 0.89 0.84 1wcbB1 GLU 46 H 0.19 0.52 0.33 -0.55 8.60 9.10 1wcbB1 GLU 46 HA 0.18 0.08 0.83 -0.75 4.29 4.64 1wcbB1 GLU 46 HB2 0.10 0.13 -0.19 -0.04 2.09 2.09 1wcbB1 GLU 46 HB3 0.09 -0.10 0.05 -0.04 1.99 1.99 1wcbB1 GLU 46 HG2 0.13 0.04 -0.09 -0.04 2.34 2.38 1wcbB1 GLU 46 HG3 0.11 0.01 0.03 -0.04 2.34 2.45 1wcbB1 TRP 47 H 0.37 0.16 0.13 -0.55 7.97 8.09 1wcbB1 TRP 47 HA 0.17 0.14 0.80 -0.75 4.62 4.98 1wcbB1 TRP 47 HB2 0.12 0.03 0.07 -0.04 3.23 3.40 1wcbB1 TRP 47 HB3 0.09 -0.02 0.13 -0.04 3.23 3.39 1wcbB1 TRP 47 HD1 0.32 0.02 -0.04 -0.04 7.22 7.49 1wcbB1 TRP 47 HE1 0.21 -0.01 -0.07 -0.04 10.20 10.29 1wcbB1 TRP 47 HE3 0.09 -0.02 -0.25 -0.04 7.59 7.37 1wcbB1 TRP 47 HZ2 0.07 0.01 -0.35 -0.04 7.44 7.14 1wcbB1 TRP 47 HZ3 0.07 0.03 -0.40 -0.04 7.13 6.79 1wcbB1 TRP 47 HH2 0.04 -0.02 -0.27 -0.04 7.19 6.89 1wcbB1 LEU 48 H -0.44 0.64 0.45 -0.55 8.37 8.48 1wcbB1 LEU 48 HA -0.13 0.09 0.88 -0.75 4.35 4.44 1wcbB1 LEU 48 HB2 -0.04 0.08 0.02 -0.04 1.64 1.66 1wcbB1 LEU 48 HB3 0.04 -0.04 -0.01 -0.04 1.64 1.59 1wcbB1 LEU 48 HG 0.03 0.05 -0.17 -0.04 1.64 1.51 1wcbB1 LEU 48 HD13 0.24 0.00 -0.19 -0.04 0.93 0.94 1wcbB1 LEU 48 HD23 0.04 0.01 -0.18 -0.04 0.89 0.72 1wcbB1 GLY 49 H -1.65 0.28 0.32 -0.55 8.43 6.83 1wcbB1 GLY 49 HA2 -2.03 -0.01 0.24 -0.51 4.01 1.70 1wcbB1 GLY 49 HA3 -0.61 0.23 0.77 -0.51 4.01 3.89 1wcbB1 LEU 50 H -0.14 0.59 0.44 -0.55 8.37 8.72 1wcbB1 LEU 50 HA 0.05 0.22 0.85 -0.75 4.35 4.70 1wcbB1 LEU 50 HB2 0.23 0.17 0.10 -0.04 1.64 2.10 1wcbB1 LEU 50 HB3 0.68 -0.06 -0.32 -0.04 1.64 1.89 1wcbB1 LEU 50 HG 0.28 -0.01 -0.20 -0.04 1.64 1.66 1wcbB1 LEU 50 HD13 0.45 -0.02 -0.14 -0.04 0.93 1.19 1wcbB1 LEU 50 HD23 0.19 -0.00 -0.32 -0.04 0.89 0.72 1wcbB1 ILE 51 H 0.01 0.52 0.42 -0.55 8.25 8.65 1wcbB1 ILE 51 HA -0.06 0.29 0.97 -0.75 4.18 4.63 1wcbB1 ILE 51 HB 0.02 -0.06 -0.12 -0.04 1.89 1.69 1wcbB1 ILE 51 HG12 0.03 0.10 -0.11 -0.04 1.49 1.47 1wcbB1 ILE 51 HG13 0.01 0.18 -0.13 -0.04 1.21 1.23 1wcbB1 ILE 51 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.87 1wcbB1 ILE 51 HD13 0.04 -0.01 -0.16 -0.04 0.88 0.71 1wcbB1 ARG 52 H -0.20 0.66 0.15 -0.55 8.46 8.52 1wcbB1 ARG 52 HA -1.13 0.04 0.70 -0.75 4.34 3.21 1wcbB1 ARG 52 HB2 -0.37 -0.03 0.04 -0.04 1.90 1.50 1wcbB1 ARG 52 HB3 -0.93 -0.16 0.13 -0.04 1.80 0.80 1wcbB1 ARG 52 HG2 -0.91 -0.04 -0.09 -0.04 1.67 0.59 1wcbB1 ARG 52 HG3 -0.28 0.11 -0.10 -0.04 1.67 1.36 1wcbB1 ARG 52 HD2 -0.16 0.07 -0.01 -0.04 3.22 3.09 1wcbB1 ARG 52 HD3 -0.20 -0.05 -0.01 -0.04 3.22 2.92 1wcbB1 ASN 52 H -0.54 0.02 0.03 -0.55 8.53 7.49 1wcbB1 ASN 52 HA -0.07 0.38 0.45 -0.75 4.76 4.77 1wcbB1 ASN 52 HB2 -0.11 -0.07 0.20 -0.04 2.88 2.86 1wcbB1 ASN 52 HB3 -0.01 0.16 -0.38 -0.04 2.79 2.52 1wcbB1 ASN 52 HD21 0.10 -0.02 -0.09 -0.04 7.03 6.98 1wcbB1 ASN 52 HD22 0.00 0.34 0.03 -0.04 7.74 8.07 1wcbB1 LYS 52 H -0.26 0.46 0.19 -0.55 8.42 8.26 1wcbB1 LYS 52 HA -1.23 0.09 0.44 -0.75 4.32 2.86 1wcbB1 LYS 52 HB2 -0.55 0.04 0.09 -0.04 1.87 1.41 1wcbB1 LYS 52 HB3 -0.19 0.06 0.13 -0.04 1.79 1.76 1wcbB1 LYS 52 HG2 -0.14 -0.01 -0.25 -0.04 1.46 1.03 1wcbB1 LYS 52 HG3 -0.16 0.02 0.03 -0.04 1.46 1.30 1wcbB1 LYS 52 HD2 0.05 0.01 0.01 -0.04 1.69 1.72 1wcbB1 LYS 52 HD3 0.02 -0.04 -0.03 -0.04 1.68 1.59 1wcbB1 LYS 52 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.87 1wcbB1 LYS 52 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.93 1wcbB1 ALA 52 H -0.21 0.04 -0.30 -0.55 8.40 7.38 1wcbB1 ALA 52 HA -0.12 0.19 0.63 -0.75 4.34 4.28 1wcbB1 ALA 52 HB3 -0.10 0.01 0.04 -0.04 1.41 1.32 1wcbB1 ASN 53 H -0.21 0.01 -0.34 -0.55 8.53 7.44 1wcbB1 ASN 53 HA -0.09 0.22 0.61 -0.75 4.76 4.75 1wcbB1 ASN 53 HB2 -0.26 -0.04 0.03 -0.04 2.88 2.57 1wcbB1 ASN 53 HB3 -0.15 0.02 0.14 -0.04 2.79 2.76 1wcbB1 ASN 53 HD21 0.16 0.07 -0.08 -0.04 7.03 7.14 1wcbB1 ASN 53 HD22 0.04 -0.14 -0.03 -0.04 7.74 7.58 1wcbB1 GLY 54 H -0.23 0.14 -0.71 -0.55 8.43 7.07 1wcbB1 GLY 54 HA2 -0.16 0.05 0.19 -0.51 4.01 3.58 1wcbB1 GLY 54 HA3 -0.08 0.06 0.27 -0.51 4.01 3.75 1wcbB1 TYR 55 H -0.39 0.47 -0.29 -0.55 8.29 7.52 1wcbB1 TYR 55 HA -0.13 0.28 0.10 -0.75 4.56 4.05 1wcbB1 TYR 55 HB2 -0.03 0.10 -0.16 -0.04 3.06 2.93 1wcbB1 TYR 55 HB3 -0.03 -0.03 0.15 -0.04 2.98 3.03 1wcbB1 TYR 55 HD2 -0.06 0.23 -0.09 -0.04 7.15 7.19 1wcbB1 TYR 55 HE2 -0.05 0.02 -0.03 -0.04 6.85 6.76 1wcbB1 THR 56 H -0.08 0.13 -0.29 -0.55 8.28 7.49 1wcbB1 THR 56 HA 0.02 0.16 0.55 -0.75 4.39 4.37 1wcbB1 THR 56 HB -0.00 -0.02 0.11 -0.04 4.32 4.37 1wcbB1 THR 56 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 1wcbB1 LYS 57 H 0.02 0.19 0.24 -0.55 8.42 8.32 1wcbB1 LYS 57 HA -0.08 0.25 1.24 -0.75 4.32 4.98 1wcbB1 LYS 57 HB2 0.04 -0.04 0.07 -0.04 1.87 1.89 1wcbB1 LYS 57 HB3 -0.24 0.05 0.14 -0.04 1.79 1.70 1wcbB1 LYS 57 HG2 0.02 0.02 -0.14 -0.04 1.46 1.32 1wcbB1 LYS 57 HG3 0.03 -0.06 -0.30 -0.04 1.46 1.09 1wcbB1 LYS 57 HD2 0.13 -0.06 0.05 -0.04 1.69 1.77 1wcbB1 LYS 57 HD3 0.17 0.00 0.06 -0.04 1.68 1.87 1wcbB1 LYS 57 HE2 0.07 0.08 0.03 -0.04 2.99 3.13 1wcbB1 LYS 57 HE3 0.08 -0.06 0.06 -0.04 2.99 3.02 1wcbB1 GLU 58 H -0.18 0.68 0.42 -0.55 8.60 8.97 1wcbB1 GLU 58 HA 0.07 0.15 0.92 -0.75 4.29 4.67 1wcbB1 GLU 58 HB2 0.13 -0.02 -0.10 -0.04 2.09 2.06 1wcbB1 GLU 58 HB3 0.39 -0.09 0.00 -0.04 1.99 2.25 1wcbB1 GLU 58 HG2 0.22 -0.03 -0.05 -0.04 2.34 2.44 1wcbB1 GLU 58 HG3 0.23 0.02 0.08 -0.04 2.34 2.63 1wcbB1 TYR 59 H 0.23 0.21 0.22 -0.55 8.29 8.40 1wcbB1 TYR 59 HA -0.07 0.23 1.23 -0.75 4.56 5.20 1wcbB1 TYR 59 HB2 0.05 -0.05 0.07 -0.04 3.06 3.08 1wcbB1 TYR 59 HB3 -0.00 0.11 0.07 -0.04 2.98 3.12 1wcbB1 TYR 59 HD2 0.02 0.01 -0.04 -0.04 7.15 7.10 1wcbB1 TYR 59 HE2 0.05 -0.04 -0.11 -0.04 6.85 6.71 1wcbB1 SER 60 H 0.05 0.73 0.34 -0.55 8.46 9.03 1wcbB1 SER 60 HA 0.31 0.07 0.53 -0.75 4.49 4.64 1wcbB1 SER 60 HB2 0.14 0.14 0.13 -0.04 3.95 4.32 1wcbB1 SER 60 HB3 0.03 -0.02 0.23 -0.04 3.93 4.13 1wcbB1 ALA 61 H 0.12 0.18 0.22 -0.55 8.40 8.37 1wcbB1 ALA 61 HA 0.05 0.13 0.53 -0.75 4.34 4.29 1wcbB1 ALA 61 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 1wcbB1 SER 62 H 0.03 0.04 -0.18 -0.55 8.46 7.81 1wcbB1 SER 62 HA -0.04 0.13 0.42 -0.75 4.49 4.26 1wcbB1 SER 62 HB2 -0.03 0.05 0.07 -0.04 3.95 3.99 1wcbB1 SER 62 HB3 0.01 -0.02 0.07 -0.04 3.93 3.95 1wcbB1 VAL 63 H -0.10 0.12 -0.44 -0.55 8.24 7.27 1wcbB1 VAL 63 HA -0.42 0.27 0.81 -0.75 4.13 4.04 1wcbB1 VAL 63 HB -1.39 -0.05 0.10 -0.04 2.12 0.73 1wcbB1 VAL 63 HG13 -0.54 -0.01 -0.29 -0.04 0.97 0.09 1wcbB1 VAL 63 HG23 -0.06 -0.02 -0.09 -0.04 0.95 0.74 1wcbB1 LYS 64 H -0.08 0.17 0.06 -0.55 8.42 8.01 1wcbB1 LYS 64 HA -0.32 0.03 0.52 -0.75 4.32 3.79 1wcbB1 LYS 64 HB2 0.04 0.10 0.06 -0.04 1.87 2.02 1wcbB1 LYS 64 HB3 -0.02 0.02 0.13 -0.04 1.79 1.87 1wcbB1 LYS 64 HG2 -0.06 0.03 -0.19 -0.04 1.46 1.20 1wcbB1 LYS 64 HG3 -0.10 -0.03 0.06 -0.04 1.46 1.35 1wcbB1 LYS 64 HD2 0.09 0.02 -0.02 -0.04 1.69 1.74 1wcbB1 LYS 64 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.64 1wcbB1 LYS 64 HE2 0.04 0.00 -0.00 -0.04 2.99 3.00 1wcbB1 LYS 64 HE3 0.14 -0.01 0.02 -0.04 2.99 3.10 1wcbB1 GLY 65 H -0.26 0.17 0.21 -0.55 8.43 8.00 1wcbB1 GLY 65 HA2 -0.09 -0.02 0.34 -0.51 4.01 3.73 1wcbB1 GLY 65 HA3 -0.07 0.16 0.68 -0.51 4.01 4.27 1wcbB1 ARG 66 H -0.15 0.42 -0.19 -0.55 8.46 7.99 1wcbB1 ARG 66 HA 0.02 0.16 0.95 -0.75 4.34 4.71 1wcbB1 ARG 66 HB2 -0.22 0.03 0.06 -0.04 1.90 1.73 1wcbB1 ARG 66 HB3 0.13 0.09 0.02 -0.04 1.80 2.00 1wcbB1 ARG 66 HG2 0.01 -0.02 -0.03 -0.04 1.67 1.58 1wcbB1 ARG 66 HG3 -0.06 -0.05 -0.22 -0.04 1.67 1.30 1wcbB1 ARG 66 HD2 0.03 0.36 0.14 -0.04 3.22 3.71 1wcbB1 ARG 66 HD3 -0.02 -0.11 0.01 -0.04 3.22 3.06 1wcbB1 PHE 67 H -0.05 0.40 0.29 -0.55 8.34 8.42 1wcbB1 PHE 67 HA -0.10 0.41 1.18 -0.75 4.62 5.35 1wcbB1 PHE 67 HB2 -0.09 -0.06 0.05 -0.04 3.15 3.02 1wcbB1 PHE 67 HB3 -0.05 -0.04 -0.14 -0.04 3.06 2.79 1wcbB1 PHE 67 HD2 -0.05 -0.03 -0.49 -0.04 7.28 6.66 1wcbB1 PHE 67 HE2 0.04 0.08 -0.12 -0.04 7.38 7.34 1wcbB1 PHE 67 HZ 0.02 -0.02 -0.07 -0.04 7.32 7.21 1wcbB1 THR 68 H -0.01 0.77 0.34 -0.55 8.28 8.84 1wcbB1 THR 68 HA 0.13 0.15 1.04 -0.75 4.39 4.97 1wcbB1 THR 68 HB 0.00 -0.06 0.10 -0.04 4.32 4.32 1wcbB1 THR 68 HG23 0.09 0.01 -0.15 -0.04 1.22 1.12 1wcbB1 ILE 69 H 0.48 0.15 0.15 -0.55 8.25 8.47 1wcbB1 ILE 69 HA 0.17 0.29 0.93 -0.75 4.18 4.81 1wcbB1 ILE 69 HB 0.08 -0.01 0.02 -0.04 1.89 1.94 1wcbB1 ILE 69 HG12 0.18 0.03 -0.11 -0.04 1.49 1.55 1wcbB1 ILE 69 HG13 0.36 -0.05 -0.16 -0.04 1.21 1.32 1wcbB1 ILE 69 HG23 0.34 0.03 -0.04 -0.04 0.93 1.22 1wcbB1 ILE 69 HD13 0.03 0.01 -0.18 -0.04 0.88 0.70 1wcbB1 SER 70 H 0.28 0.59 0.36 -0.55 8.46 9.14 1wcbB1 SER 70 HA 0.10 0.12 0.45 -0.75 4.49 4.40 1wcbB1 SER 70 HB2 0.05 -0.03 0.14 -0.04 3.95 4.07 1wcbB1 SER 70 HB3 0.07 0.13 -0.31 -0.04 3.93 3.78 1wcbB1 ARG 71 H 0.06 0.27 0.21 -0.55 8.46 8.46 1wcbB1 ARG 71 HA 0.32 0.23 0.87 -0.75 4.34 5.01 1wcbB1 ARG 71 HB2 0.35 -0.01 -0.07 -0.04 1.90 2.12 1wcbB1 ARG 71 HB3 0.17 0.07 -0.17 -0.04 1.80 1.83 1wcbB1 ARG 71 HG2 -0.09 0.03 -0.12 -0.04 1.67 1.45 1wcbB1 ARG 71 HG3 -0.19 -0.07 -0.08 -0.04 1.67 1.29 1wcbB1 ARG 71 HD2 -0.87 -0.04 -0.11 -0.04 3.22 2.16 1wcbB1 ARG 71 HD3 -0.08 -0.05 -0.20 -0.04 3.22 2.85 1wcbB1 ASP 72 H 0.18 0.70 0.22 -0.55 8.40 8.95 1wcbB1 ASP 72 HA 0.05 0.19 0.88 -0.75 4.63 5.00 1wcbB1 ASP 72 HB2 0.26 0.14 0.03 -0.04 2.71 3.09 1wcbB1 ASP 72 HB3 0.11 -0.07 0.27 -0.04 2.70 2.97 1wcbB1 ASN 73 H -0.01 0.32 0.03 -0.55 8.53 8.32 1wcbB1 ASN 73 HA 0.22 0.10 0.53 -0.75 4.76 4.86 1wcbB1 ASN 73 HB2 0.00 0.05 0.06 -0.04 2.88 2.94 1wcbB1 ASN 73 HB3 0.11 0.00 0.13 -0.04 2.79 2.99 1wcbB1 ASN 73 HD21 -1.45 0.08 -0.06 -0.04 7.03 5.56 1wcbB1 ASN 73 HD22 -0.36 0.02 -0.01 -0.04 7.74 7.35 1wcbB1 SER 74 H 0.01 -0.03 -0.41 -0.55 8.46 7.49 1wcbB1 SER 74 HA 0.01 0.20 0.70 -0.75 4.49 4.64 1wcbB1 SER 74 HB2 -0.01 -0.01 0.00 -0.04 3.95 3.90 1wcbB1 SER 74 HB3 -0.00 0.07 0.04 -0.04 3.93 3.99 1wcbB1 GLN 75 H -0.04 -0.03 -0.05 -0.55 8.47 7.81 1wcbB1 GLN 75 HA -0.08 0.27 0.88 -0.75 4.36 4.68 1wcbB1 GLN 75 HB2 -0.04 -0.09 0.07 -0.04 2.15 2.05 1wcbB1 GLN 75 HB3 -0.09 0.05 0.07 -0.04 2.02 2.01 1wcbB1 GLN 75 HG2 -0.04 0.08 0.02 -0.04 2.40 2.41 1wcbB1 GLN 75 HG3 -0.03 -0.06 -0.17 -0.04 2.39 2.09 1wcbB1 GLN 75 HE21 -0.01 0.01 -0.02 -0.04 6.97 6.91 1wcbB1 GLN 75 HE22 -0.03 0.03 0.00 -0.04 7.69 7.65 1wcbB1 SER 76 H -0.17 0.13 -0.01 -0.55 8.46 7.86 1wcbB1 SER 76 HA -0.96 -0.02 0.32 -0.75 4.49 3.07 1wcbB1 SER 76 HB2 -0.40 0.38 0.23 -0.04 3.95 4.12 1wcbB1 SER 76 HB3 -0.77 -0.07 0.22 -0.04 3.93 3.26 1wcbB1 ILE 77 H -0.30 0.11 0.09 -0.55 8.25 7.60 1wcbB1 ILE 77 HA -0.43 0.36 1.01 -0.75 4.18 4.36 1wcbB1 ILE 77 HB -0.19 -0.12 0.02 -0.04 1.89 1.55 1wcbB1 ILE 77 HG12 -0.19 -0.07 -0.33 -0.04 1.49 0.85 1wcbB1 ILE 77 HG13 -0.05 -0.02 -0.08 -0.04 1.21 1.03 1wcbB1 ILE 77 HG23 -0.68 0.03 -0.23 -0.04 0.93 0.01 1wcbB1 ILE 77 HD13 -0.17 0.02 -0.08 -0.04 0.88 0.60 1wcbB1 LEU 78 H -0.24 0.60 0.30 -0.55 8.37 8.49 1wcbB1 LEU 78 HA 0.17 0.14 0.93 -0.75 4.35 4.84 1wcbB1 LEU 78 HB2 0.14 0.01 0.00 -0.04 1.64 1.75 1wcbB1 LEU 78 HB3 -0.18 -0.01 0.13 -0.04 1.64 1.54 1wcbB1 LEU 78 HG 0.30 0.03 -0.42 -0.04 1.64 1.51 1wcbB1 LEU 78 HD13 0.13 0.04 -0.00 -0.04 0.93 1.05 1wcbB1 LEU 78 HD23 -1.19 -0.02 -0.17 -0.04 0.89 -0.53 1wcbB1 TYR 79 H 0.38 0.81 0.37 -0.55 8.29 9.30 1wcbB1 TYR 79 HA 0.31 0.30 1.09 -0.75 4.56 5.51 1wcbB1 TYR 79 HB2 0.09 -0.07 -0.14 -0.04 3.06 2.91 1wcbB1 TYR 79 HB3 0.03 0.03 -0.10 -0.04 2.98 2.90 1wcbB1 TYR 79 HD2 0.04 0.07 -0.25 -0.04 7.15 6.96 1wcbB1 TYR 79 HE2 -0.01 -0.04 -0.16 -0.04 6.85 6.60 1wcbB1 LEU 80 H -0.02 0.54 0.17 -0.55 8.37 8.51 1wcbB1 LEU 80 HA -0.21 0.20 0.91 -0.75 4.35 4.49 1wcbB1 LEU 80 HB2 -2.28 -0.02 -0.22 -0.04 1.64 -0.92 1wcbB1 LEU 80 HB3 -1.11 -0.06 0.08 -0.04 1.64 0.52 1wcbB1 LEU 80 HG -0.70 0.04 -0.36 -0.04 1.64 0.58 1wcbB1 LEU 80 HD13 -0.34 0.01 -0.22 -0.04 0.93 0.34 1wcbB1 LEU 80 HD23 -0.76 -0.01 -0.16 -0.04 0.89 -0.08 1wcbB1 GLN 81 H -0.09 1.14 0.30 -0.55 8.47 9.28 1wcbB1 GLN 81 HA -0.18 0.06 0.74 -0.75 4.36 4.24 1wcbB1 GLN 81 HB2 -0.07 -0.03 0.03 -0.04 2.15 2.05 1wcbB1 GLN 81 HB3 -0.05 -0.04 0.26 -0.04 2.02 2.15 1wcbB1 GLN 81 HG2 -0.06 -0.02 -0.08 -0.04 2.40 2.21 1wcbB1 GLN 81 HG3 -0.07 0.02 -0.26 -0.04 2.39 2.04 1wcbB1 GLN 81 HE21 -0.08 -0.03 -0.18 -0.04 6.97 6.63 1wcbB1 GLN 81 HE22 -0.07 0.01 -0.31 -0.04 7.69 7.28 1wcbB1 MET 82 H -0.31 0.54 0.31 -0.55 8.47 8.47 1wcbB1 MET 82 HA -0.59 0.17 1.01 -0.75 4.52 4.35 1wcbB1 MET 82 HB2 -0.46 0.06 0.22 -0.04 2.15 1.93 1wcbB1 MET 82 HB3 -0.71 0.02 -0.05 -0.04 2.03 1.25 1wcbB1 MET 82 HG2 -1.91 -0.03 -0.24 -0.04 2.63 0.42 1wcbB1 MET 82 HG3 -0.78 0.08 -0.18 -0.04 2.56 1.64 1wcbB1 MET 82 HE3 -0.61 0.02 -0.12 -0.04 2.10 1.35 1wcbB1 ASN 82 H 0.08 0.59 0.20 -0.55 8.53 8.86 1wcbB1 ASN 82 HA -0.01 0.09 0.94 -0.75 4.76 5.02 1wcbB1 ASN 82 HB2 0.03 0.14 0.09 -0.04 2.88 3.10 1wcbB1 ASN 82 HB3 0.01 -0.05 0.05 -0.04 2.79 2.76 1wcbB1 ASN 82 HD21 -0.03 -0.09 -0.14 -0.04 7.03 6.73 1wcbB1 ASN 82 HD22 -0.00 0.14 -0.07 -0.04 7.74 7.76 1wcbB1 ALA 82 H 0.04 0.16 -0.05 -0.55 8.40 8.02 1wcbB1 ALA 82 HA 0.06 0.03 0.22 -0.75 4.34 3.89 1wcbB1 ALA 82 HB3 0.04 0.01 0.01 -0.04 1.41 1.44 1wcbB1 LEU 82 H 0.06 0.29 -0.09 -0.55 8.37 8.08 1wcbB1 LEU 82 HA 0.13 0.15 0.55 -0.75 4.35 4.43 1wcbB1 LEU 82 HB2 0.03 -0.02 -0.13 -0.04 1.64 1.48 1wcbB1 LEU 82 HB3 0.05 0.03 -0.18 -0.04 1.64 1.50 1wcbB1 LEU 82 HG 0.03 0.11 -0.42 -0.04 1.64 1.31 1wcbB1 LEU 82 HD13 -0.06 -0.01 -0.32 -0.04 0.93 0.49 1wcbB1 LEU 82 HD23 0.04 0.01 -0.20 -0.04 0.89 0.70 1wcbB1 ARG 83 H 0.09 0.17 0.16 -0.55 8.46 8.32 1wcbB1 ARG 83 HA 0.03 0.20 0.88 -0.75 4.34 4.70 1wcbB1 ARG 83 HB2 0.04 -0.06 0.04 -0.04 1.90 1.88 1wcbB1 ARG 83 HB3 0.03 -0.07 0.16 -0.04 1.80 1.87 1wcbB1 ARG 83 HG2 0.02 0.02 -0.08 -0.04 1.67 1.59 1wcbB1 ARG 83 HG3 0.03 0.14 -0.11 -0.04 1.67 1.69 1wcbB1 ARG 83 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 1wcbB1 ARG 83 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 1wcbB1 ALA 84 H 0.03 0.16 0.17 -0.55 8.40 8.22 1wcbB1 ALA 84 HA 0.06 0.24 0.43 -0.75 4.34 4.31 1wcbB1 ALA 84 HB3 0.04 0.01 0.14 -0.04 1.41 1.56 1wcbB1 GLU 85 H 0.05 0.03 -0.20 -0.55 8.60 7.93 1wcbB1 GLU 85 HA 0.06 0.13 0.43 -0.75 4.29 4.16 1wcbB1 GLU 85 HB2 0.05 0.05 0.07 -0.04 2.09 2.21 1wcbB1 GLU 85 HB3 0.04 -0.03 0.08 -0.04 1.99 2.03 1wcbB1 GLU 85 HG2 0.03 -0.05 -0.01 -0.04 2.34 2.26 1wcbB1 GLU 85 HG3 0.05 0.00 -0.20 -0.04 2.34 2.16 1wcbB1 ASP 86 H 0.10 0.36 -0.48 -0.55 8.40 7.82 1wcbB1 ASP 86 HA 0.21 0.08 0.41 -0.75 4.63 4.57 1wcbB1 ASP 86 HB2 0.14 0.16 0.01 -0.04 2.71 2.98 1wcbB1 ASP 86 HB3 0.25 -0.02 0.04 -0.04 2.70 2.93 1wcbB1 SER 87 H 0.11 0.36 -0.48 -0.55 8.46 7.92 1wcbB1 SER 87 HA 0.14 0.14 0.58 -0.75 4.49 4.59 1wcbB1 SER 87 HB2 0.10 0.10 0.25 -0.04 3.95 4.36 1wcbB1 SER 87 HB3 0.10 -0.02 0.13 -0.04 3.93 4.10 1wcbB1 ALA 88 H 0.26 0.39 0.40 -0.55 8.40 8.90 1wcbB1 ALA 88 HA 0.11 0.04 0.41 -0.75 4.34 4.14 1wcbB1 ALA 88 HB3 0.01 0.01 -0.36 -0.04 1.41 1.03 1wcbB1 THR 89 H 0.06 0.42 0.04 -0.55 8.28 8.26 1wcbB1 THR 89 HA 0.08 0.17 0.65 -0.75 4.39 4.53 1wcbB1 THR 89 HB 0.09 0.06 0.14 -0.04 4.32 4.56 1wcbB1 THR 89 HG23 -0.42 -0.01 -0.24 -0.04 1.22 0.51 1wcbB1 TYR 90 H 0.21 0.56 0.31 -0.55 8.29 8.82 1wcbB1 TYR 90 HA 0.16 0.28 1.02 -0.75 4.56 5.26 1wcbB1 TYR 90 HB2 0.02 0.01 0.13 -0.04 3.06 3.18 1wcbB1 TYR 90 HB3 0.17 -0.03 -0.05 -0.04 2.98 3.02 1wcbB1 TYR 90 HD2 -0.05 0.03 -0.20 -0.04 7.15 6.89 1wcbB1 TYR 90 HE2 0.06 0.00 -0.10 -0.04 6.85 6.77 1wcbB1 TYR 91 H 0.43 0.83 0.42 -0.55 8.29 9.41 1wcbB1 TYR 91 HA 0.22 0.05 1.02 -0.75 4.56 5.10 1wcbB1 TYR 91 HB2 0.28 0.00 0.07 -0.04 3.06 3.36 1wcbB1 TYR 91 HB3 0.33 0.02 -0.06 -0.04 2.98 3.22 1wcbB1 TYR 91 HD2 0.31 0.09 -0.20 -0.04 7.15 7.31 1wcbB1 TYR 91 HE2 0.14 0.08 -0.20 -0.04 6.85 6.82 1wcbB1 CYS 92 H -0.00 0.05 0.20 -0.55 8.50 8.20 1wcbB1 CYS 92 HA -0.66 0.40 1.06 -0.75 4.58 4.62 1wcbB1 CYS 92 HB2 -0.60 0.05 -0.02 -0.04 2.97 2.36 1wcbB1 CYS 92 HB3 -1.40 0.01 -0.03 -0.04 2.97 1.51 1wcbB1 VAL 93 H -0.52 0.47 0.35 -0.55 8.24 7.99 1wcbB1 VAL 93 HA -0.48 0.42 1.06 -0.75 4.13 4.38 1wcbB1 VAL 93 HB -1.09 -0.17 -0.05 -0.04 2.12 0.78 1wcbB1 VAL 93 HG13 -1.15 0.10 -0.14 -0.04 0.97 -0.27 1wcbB1 VAL 93 HG23 -1.53 0.02 -0.33 -0.04 0.95 -0.93 1wcbB1 ARG 94 H -0.25 0.43 0.20 -0.55 8.46 8.28 1wcbB1 ARG 94 HA -0.18 0.12 0.68 -0.75 4.34 4.20 1wcbB1 ARG 94 HB2 -0.40 -0.01 0.09 -0.04 1.90 1.54 1wcbB1 ARG 94 HB3 -0.16 -0.05 0.20 -0.04 1.80 1.74 1wcbB1 ARG 94 HG2 -0.32 0.15 -0.09 -0.04 1.67 1.36 1wcbB1 ARG 94 HG3 -0.40 0.03 -0.00 -0.04 1.67 1.25 1wcbB1 ARG 94 HD2 -2.08 -0.04 -0.12 -0.04 3.22 0.95 1wcbB1 ARG 94 HD3 -1.70 -0.01 -0.07 -0.04 3.22 1.39 1wcbB1 ASP 95 H -0.11 0.52 0.14 -0.55 8.40 8.40 1wcbB1 ASP 95 HA -0.12 0.01 0.49 -0.75 4.63 4.26 1wcbB1 ASP 95 HB2 -0.05 -0.00 -0.27 -0.04 2.71 2.35 1wcbB1 ASP 95 HB3 0.06 -0.05 -0.16 -0.04 2.70 2.51 1wcbB1 LYS 96 H -0.65 0.07 0.09 -0.55 8.42 7.38 1wcbB1 LYS 96 HA -1.80 0.09 0.40 -0.75 4.32 2.26 1wcbB1 LYS 96 HB2 -1.87 0.09 0.13 -0.04 1.87 0.18 1wcbB1 LYS 96 HB3 -3.02 0.01 0.11 -0.04 1.79 -1.15 1wcbB1 LYS 96 HG2 -1.47 -0.06 0.06 -0.04 1.46 -0.06 1wcbB1 LYS 96 HG3 -1.94 -0.02 -0.15 -0.04 1.46 -0.68 1wcbB1 LYS 96 HD2 -0.78 0.00 0.00 -0.04 1.69 0.88 1wcbB1 LYS 96 HD3 -0.76 -0.01 -0.03 -0.04 1.68 0.83 1wcbB1 LYS 96 HE2 -0.47 0.07 -0.04 -0.04 2.99 2.52 1wcbB1 LYS 96 HE3 -0.17 0.01 0.02 -0.04 2.99 2.82 1wcbB1 GLY 97 H -0.34 0.10 0.18 -0.55 8.43 7.83 1wcbB1 GLY 97 HA2 -0.30 0.38 0.96 -0.51 4.01 4.54 1wcbB1 GLY 97 HA3 -0.22 0.02 0.30 -0.51 4.01 3.59 1wcbB1 SER 98 H -0.29 0.26 0.16 -0.55 8.46 8.04 1wcbB1 SER 98 HA -0.24 0.13 0.44 -0.75 4.49 4.06 1wcbB1 SER 98 HB2 -0.85 -0.00 0.19 -0.04 3.95 3.24 1wcbB1 SER 98 HB3 -0.38 0.03 0.22 -0.04 3.93 3.75 1wcbB1 TYR 99 H 0.09 0.33 -0.55 -0.55 8.29 7.61 1wcbB1 TYR 99 HA -0.01 0.23 0.68 -0.75 4.56 4.71 1wcbB1 TYR 99 HB2 -0.01 -0.12 0.02 -0.04 3.06 2.91 1wcbB1 TYR 99 HB3 -0.04 -0.01 0.15 -0.04 2.98 3.04 1wcbB1 TYR 99 HD2 -0.03 -0.03 -0.11 -0.04 7.15 6.94 1wcbB1 TYR 99 HE2 -0.07 0.00 -0.02 -0.04 6.85 6.72 1wcbB1 GLY 100 H 0.05 0.19 0.05 -0.55 8.43 8.17 1wcbB1 GLY 100 HA2 -1.05 0.23 0.87 -0.51 4.01 3.55 1wcbB1 GLY 100 HA3 -0.35 0.09 0.39 -0.51 4.01 3.64 1wcbB1 ASN 100 H -0.13 0.15 -0.17 -0.55 8.53 7.84 1wcbB1 ASN 100 HA -0.18 0.22 0.70 -0.75 4.76 4.75 1wcbB1 ASN 100 HB2 0.15 0.01 0.07 -0.04 2.88 3.07 1wcbB1 ASN 100 HB3 0.02 0.07 0.15 -0.04 2.79 2.98 1wcbB1 ASN 100 HD21 -0.30 0.05 -0.03 -0.04 7.03 6.70 1wcbB1 ASN 100 HD22 0.06 0.02 -0.03 -0.04 7.74 7.74 1wcbB1 TYR 100 H -1.36 0.27 -0.77 -0.55 8.29 5.88 1wcbB1 TYR 100 HA -2.18 0.01 0.27 -0.75 4.56 1.90 1wcbB1 TYR 100 HB2 -0.41 0.05 -0.02 -0.04 3.06 2.64 1wcbB1 TYR 100 HB3 -0.66 0.05 0.02 -0.04 2.98 2.35 1wcbB1 TYR 100 HD2 -0.77 0.01 0.04 -0.04 7.15 6.38 1wcbB1 TYR 100 HE2 -0.15 0.04 0.08 -0.04 6.85 6.77 1wcbB1 GLU 100 H -0.09 0.08 -0.33 -0.55 8.60 7.71 1wcbB1 GLU 100 HA -0.03 0.07 0.31 -0.75 4.29 3.89 1wcbB1 GLU 100 HB2 -0.02 -0.04 0.07 -0.04 2.09 2.06 1wcbB1 GLU 100 HB3 -0.02 -0.02 -0.03 -0.04 1.99 1.88 1wcbB1 GLU 100 HG2 -0.01 0.08 0.11 -0.04 2.34 2.47 1wcbB1 GLU 100 HG3 -0.02 -0.01 0.05 -0.04 2.34 2.33 1wcbB1 ALA 100 H -0.04 0.63 -0.40 -0.55 8.40 8.05 1wcbB1 ALA 100 HA 0.04 0.19 0.82 -0.75 4.34 4.64 1wcbB1 ALA 100 HB3 0.22 -0.02 0.03 -0.04 1.41 1.59 1wcbB1 TRP 100 H 0.22 0.30 -0.06 -0.55 7.97 7.89 1wcbB1 TRP 100 HA 0.11 0.10 0.31 -0.75 4.62 4.39 1wcbB1 TRP 100 HB2 0.13 0.13 0.09 -0.04 3.23 3.54 1wcbB1 TRP 100 HB3 0.16 -0.06 -0.05 -0.04 3.23 3.24 1wcbB1 TRP 100 HD1 0.09 0.05 -0.27 -0.04 7.22 7.05 1wcbB1 TRP 100 HE1 -0.04 -0.12 -0.15 -0.04 10.20 9.86 1wcbB1 TRP 100 HE3 0.08 0.06 -0.01 -0.04 7.59 7.68 1wcbB1 TRP 100 HZ2 -0.21 0.16 0.02 -0.04 7.44 7.37 1wcbB1 TRP 100 HZ3 0.08 0.03 0.01 -0.04 7.13 7.21 1wcbB1 TRP 100 HH2 -0.01 0.08 0.05 -0.04 7.19 7.27 1wcbB1 PHE 100 H 0.16 0.43 0.27 -0.55 8.34 8.65 1wcbB1 PHE 100 HA -0.02 0.00 0.25 -0.75 4.62 4.09 1wcbB1 PHE 100 HB2 0.18 0.03 -0.50 -0.04 3.15 2.81 1wcbB1 PHE 100 HB3 0.26 0.03 0.11 -0.04 3.06 3.43 1wcbB1 PHE 100 HD2 0.18 -0.02 -0.09 -0.04 7.28 7.31 1wcbB1 PHE 100 HE2 -0.01 -0.03 -0.11 -0.04 7.38 7.19 1wcbB1 PHE 100 HZ 0.29 -0.03 -0.10 -0.04 7.32 7.44 1wcbB1 ALA 101 H 0.11 0.50 -0.42 -0.55 8.40 8.04 1wcbB1 ALA 101 HA 0.06 0.10 0.56 -0.75 4.34 4.32 1wcbB1 ALA 101 HB3 -0.28 0.01 0.08 -0.04 1.41 1.19 1wcbB1 TYR 102 H 0.02 0.08 -0.01 -0.55 8.29 7.83 1wcbB1 TYR 102 HA 0.14 0.23 0.98 -0.75 4.56 5.15 1wcbB1 TYR 102 HB2 -0.20 -0.13 0.14 -0.04 3.06 2.84 1wcbB1 TYR 102 HB3 -0.09 0.06 -0.05 -0.04 2.98 2.86 1wcbB1 TYR 102 HD2 -0.09 0.05 0.01 -0.04 7.15 7.08 1wcbB1 TYR 102 HE2 -0.04 -0.01 -0.00 -0.04 6.85 6.76 1wcbB1 TRP 103 H 0.39 0.27 0.20 -0.55 7.97 8.28 1wcbB1 TRP 103 HA -0.02 0.27 0.97 -0.75 4.62 5.09 1wcbB1 TRP 103 HB2 -0.01 0.02 0.00 -0.04 3.23 3.21 1wcbB1 TRP 103 HB3 0.03 0.02 0.06 -0.04 3.23 3.30 1wcbB1 TRP 103 HD1 -0.05 -0.09 -0.77 -0.04 7.22 6.27 1wcbB1 TRP 103 HE1 0.13 0.37 -0.09 -0.04 10.20 10.57 1wcbB1 TRP 103 HE3 -0.46 0.02 -0.11 -0.04 7.59 7.00 1wcbB1 TRP 103 HZ2 0.34 -0.01 -0.08 -0.04 7.44 7.65 1wcbB1 TRP 103 HZ3 -0.20 -0.01 -0.15 -0.04 7.13 6.73 1wcbB1 TRP 103 HH2 0.14 -0.06 -0.11 -0.04 7.19 7.12 1wcbB1 GLY 104 H 0.29 0.14 0.23 -0.55 8.43 8.54 1wcbB1 GLY 104 HA2 0.15 0.29 0.76 -0.51 4.01 4.69 1wcbB1 GLY 104 HA3 0.15 -0.16 0.35 -0.51 4.01 3.84 1wcbB1 GLN 105 H 0.12 0.16 0.24 -0.55 8.47 8.44 1wcbB1 GLN 105 HA 0.21 0.15 0.58 -0.75 4.36 4.54 1wcbB1 GLN 105 HB2 0.08 0.02 0.17 -0.04 2.15 2.37 1wcbB1 GLN 105 HB3 0.08 0.00 0.17 -0.04 2.02 2.23 1wcbB1 GLN 105 HG2 0.04 0.20 -0.09 -0.04 2.40 2.52 1wcbB1 GLN 105 HG3 0.04 -0.01 0.07 -0.04 2.39 2.45 1wcbB1 GLN 105 HE21 0.04 -0.22 0.23 -0.04 6.97 6.98 1wcbB1 GLN 105 HE22 0.03 0.26 0.05 -0.04 7.69 7.99 1wcbB1 GLY 106 H 0.08 -0.17 -0.12 -0.55 8.43 7.67 1wcbB1 GLY 106 HA2 -0.25 0.31 0.39 -0.51 4.01 3.94 1wcbB1 GLY 106 HA3 -0.44 0.16 0.54 -0.51 4.01 3.76 1wcbB1 THR 107 H -0.06 0.29 0.26 -0.55 8.28 8.23 1wcbB1 THR 107 HA -0.02 0.19 0.80 -0.75 4.39 4.62 1wcbB1 THR 107 HB 0.03 0.01 -0.32 -0.04 4.32 4.00 1wcbB1 THR 107 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 1wcbB1 THR 108 H -0.01 0.20 0.07 -0.55 8.28 7.98 1wcbB1 THR 108 HA 0.06 0.18 0.66 -0.75 4.39 4.53 1wcbB1 THR 108 HB -0.03 0.05 0.01 -0.04 4.32 4.31 1wcbB1 THR 108 HG23 -0.00 -0.01 -0.32 -0.04 1.22 0.85 1wcbB1 VAL 109 H 0.12 0.86 0.46 -0.55 8.24 9.13 1wcbB1 VAL 109 HA -0.06 0.08 0.95 -0.75 4.13 4.34 1wcbB1 VAL 109 HB -0.03 0.06 0.24 -0.04 2.12 2.35 1wcbB1 VAL 109 HG13 -0.09 -0.02 -0.25 -0.04 0.97 0.56 1wcbB1 VAL 109 HG23 -0.39 -0.01 -0.10 -0.04 0.95 0.41 1wcbB1 THR 110 H -0.02 0.76 0.27 -0.55 8.28 8.74 1wcbB1 THR 110 HA 0.05 0.12 0.96 -0.75 4.39 4.76 1wcbB1 THR 110 HB -0.05 0.03 0.08 -0.04 4.32 4.34 1wcbB1 THR 110 HG23 0.00 -0.02 -0.17 -0.04 1.22 0.99 1wcbB1 VAL 111 H 0.07 0.18 -0.00 -0.55 8.24 7.94 1wcbB1 VAL 111 HA 0.04 0.42 0.91 -0.75 4.13 4.75 1wcbB1 VAL 111 HB 0.06 -0.05 -0.16 -0.04 2.12 1.93 1wcbB1 VAL 111 HG13 0.02 -0.01 -0.54 -0.04 0.97 0.40 1wcbB1 VAL 111 HG23 0.05 -0.01 -0.31 -0.04 0.95 0.64 1wcbB1 SER 112 H 0.08 0.62 0.24 -0.55 8.46 8.85 1wcbB1 SER 112 HA 0.05 0.04 0.61 -0.75 4.49 4.43 1wcbB1 SER 112 HB2 0.21 0.10 -0.19 -0.04 3.95 4.03 1wcbB1 SER 112 HB3 0.34 0.08 -0.15 -0.04 3.93 4.17 1wcbB1 SER 113 H -0.01 0.11 0.17 -0.55 8.46 8.18 1wcbB1 SER 113 HA -0.03 0.15 0.64 -0.75 4.49 4.50 1wcbB1 SER 113 HB2 -0.04 0.03 0.12 -0.04 3.95 4.02 1wcbB1 SER 113 HB3 -0.04 -0.00 0.12 -0.04 3.93 3.96 1wcbB1 ALA 114 H -0.07 -0.10 -0.20 -0.55 8.40 7.48 1wcbB1 ALA 114 HA -0.17 0.02 0.36 -0.75 4.34 3.80 1wcbB1 ALA 114 HB3 -0.64 0.02 -0.02 -0.04 1.41 0.73 1wcbB1 LYS 115 H -0.13 0.11 0.12 -0.55 8.42 7.96 1wcbB1 LYS 115 HA 0.05 0.09 0.66 -0.75 4.32 4.37 1wcbB1 LYS 115 HB2 0.01 -0.01 0.05 -0.04 1.87 1.88 1wcbB1 LYS 115 HB3 -0.02 -0.07 0.13 -0.04 1.79 1.78 1wcbB1 LYS 115 HG2 0.03 0.05 -0.29 -0.04 1.46 1.22 1wcbB1 LYS 115 HG3 0.05 0.07 -0.11 -0.04 1.46 1.43 1wcbB1 LYS 115 HD2 0.02 -0.05 0.01 -0.04 1.69 1.62 1wcbB1 LYS 115 HD3 0.00 -0.06 0.00 -0.04 1.68 1.58 1wcbB1 LYS 115 HE2 0.02 0.03 -0.01 -0.04 2.99 3.00 1wcbB1 LYS 115 HE3 0.03 0.06 0.01 -0.04 2.99 3.05 1wcbB1 THR 116 H 0.13 0.08 0.12 -0.55 8.28 8.07 1wcbB1 THR 116 HA 0.35 0.17 0.30 -0.75 4.39 4.46 1wcbB1 THR 116 HB 0.10 -0.09 0.16 -0.04 4.32 4.44 1wcbB1 THR 116 HG23 0.13 0.05 -0.16 -0.04 1.22 1.20 1wcbB1 THR 117 H 0.32 0.30 0.35 -0.55 8.28 8.71 1wcbB1 THR 117 HA 0.12 0.19 1.05 -0.75 4.39 4.99 1wcbB1 THR 117 HB 0.15 -0.11 0.12 -0.04 4.32 4.44 1wcbB1 THR 117 HG23 0.06 0.03 0.08 -0.04 1.22 1.35 1wcbB1 PRO 118 HA 0.20 0.02 0.54 -0.51 4.44 4.68 1wcbB1 PRO 118 HB2 0.05 0.06 0.03 -0.04 2.28 2.39 1wcbB1 PRO 118 HB3 0.09 0.05 0.10 -0.04 2.02 2.21 1wcbB1 PRO 118 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 1wcbB1 PRO 118 HG3 0.05 -0.01 0.08 -0.04 2.03 2.11 1wcbB1 PRO 118 HD2 0.07 0.08 0.27 -0.04 3.68 4.06 1wcbB1 PRO 118 HD3 0.09 0.13 0.14 -0.04 3.65 3.97 1wcbB1 PRO 119 HA 0.05 0.34 0.37 -0.51 4.44 4.69 1wcbB1 PRO 119 HB2 -0.12 -0.01 -0.14 -0.04 2.28 1.97 1wcbB1 PRO 119 HB3 -0.23 -0.03 -0.10 -0.04 2.02 1.63 1wcbB1 PRO 119 HG2 -0.10 -0.00 -0.17 -0.04 2.03 1.72 1wcbB1 PRO 119 HG3 -0.23 -0.03 -0.13 -0.04 2.03 1.60 1wcbB1 PRO 119 HD2 0.05 0.05 0.15 -0.04 3.68 3.89 1wcbB1 PRO 119 HD3 -0.28 0.12 0.13 -0.04 3.65 3.58 1wcbB1 SER 120 H -0.07 0.44 0.26 -0.55 8.46 8.54 1wcbB1 SER 120 HA -0.16 0.13 0.80 -0.75 4.49 4.50 1wcbB1 SER 120 HB2 -0.22 -0.05 0.11 -0.04 3.95 3.76 1wcbB1 SER 120 HB3 -0.54 -0.02 -0.02 -0.04 3.93 3.31 1wcbB1 VAL 121 H -0.23 0.20 0.07 -0.55 8.24 7.73 1wcbB1 VAL 121 HA -0.23 0.42 1.18 -0.75 4.13 4.75 1wcbB1 VAL 121 HB -0.10 -0.02 0.04 -0.04 2.12 2.00 1wcbB1 VAL 121 HG13 -0.08 -0.01 -0.25 -0.04 0.97 0.58 1wcbB1 VAL 121 HG23 -0.13 -0.01 -0.27 -0.04 0.95 0.50 1wcbB1 TYR 122 H -0.07 0.71 0.37 -0.55 8.29 8.74 1wcbB1 TYR 122 HA 0.03 0.25 1.03 -0.75 4.56 5.12 1wcbB1 TYR 122 HB2 0.04 -0.08 0.05 -0.04 3.06 3.03 1wcbB1 TYR 122 HB3 0.04 0.10 0.06 -0.04 2.98 3.14 1wcbB1 TYR 122 HD2 0.03 0.04 -0.10 -0.04 7.15 7.08 1wcbB1 TYR 122 HE2 0.02 -0.01 -0.08 -0.04 6.85 6.75 1wcbB1 PRO 123 HA 0.15 0.10 0.60 -0.51 4.44 4.78 1wcbB1 PRO 123 HB2 0.08 0.02 0.06 -0.04 2.28 2.40 1wcbB1 PRO 123 HB3 0.10 0.03 0.07 -0.04 2.02 2.18 1wcbB1 PRO 123 HG2 0.08 0.05 0.12 -0.04 2.03 2.24 1wcbB1 PRO 123 HG3 0.10 0.05 0.04 -0.04 2.03 2.17 1wcbB1 PRO 123 HD2 0.13 0.09 0.25 -0.04 3.68 4.11 1wcbB1 PRO 123 HD3 0.21 0.18 0.31 -0.04 3.65 4.31 1wcbB1 LEU 124 H 0.18 0.61 0.28 -0.55 8.37 8.89 1wcbB1 LEU 124 HA 0.09 0.15 0.81 -0.75 4.35 4.64 1wcbB1 LEU 124 HB2 0.18 0.05 -0.39 -0.04 1.64 1.44 1wcbB1 LEU 124 HB3 0.11 -0.03 -0.02 -0.04 1.64 1.65 1wcbB1 LEU 124 HG 0.08 0.01 -0.15 -0.04 1.64 1.54 1wcbB1 LEU 124 HD13 0.13 0.06 -0.37 -0.04 0.93 0.71 1wcbB1 LEU 124 HD23 0.14 -0.03 -0.36 -0.04 0.89 0.60 1wcbB1 ALA 125 H 0.06 0.26 -0.02 -0.55 8.40 8.15 1wcbB1 ALA 125 HA 0.04 0.18 0.90 -0.75 4.34 4.70 1wcbB1 ALA 125 HB3 0.05 0.00 -0.14 -0.04 1.41 1.28 1wcbB1 PRO 126 HA 0.01 0.02 0.48 -0.51 4.44 4.44 1wcbB1 PRO 126 HB2 0.00 -0.06 -0.04 -0.04 2.28 2.15 1wcbB1 PRO 126 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 1wcbB1 PRO 126 HG2 0.01 0.06 -0.08 -0.04 2.03 1.98 1wcbB1 PRO 126 HG3 0.00 0.07 -0.04 -0.04 2.03 2.02 1wcbB1 PRO 126 HD2 0.02 0.09 0.12 -0.04 3.68 3.87 1wcbB1 PRO 126 HD3 0.01 0.25 0.14 -0.04 3.65 4.01 1wcbB1 GLY 127 H 0.01 0.00 0.16 -0.55 8.43 8.06 1wcbB1 GLY 127 HA2 0.01 0.17 0.83 -0.51 4.01 4.51 1wcbB1 GLY 127 HA3 0.01 -0.02 0.36 -0.51 4.01 3.85 1wcbB1 SER 128 H 0.00 -0.00 0.09 -0.55 8.46 8.01 1wcbB1 SER 128 HA 0.00 0.31 0.79 -0.75 4.49 4.84 1wcbB1 SER 128 HB2 0.00 -0.02 0.12 -0.04 3.95 4.00 1wcbB1 SER 128 HB3 0.00 0.04 0.08 -0.04 3.93 4.01 1wcbB1 GLN 131 HA -0.00 0.02 0.22 -0.75 4.36 3.85 1wcbB1 THR 132 H -0.00 0.20 0.04 -0.55 8.28 7.98 1wcbB1 THR 132 HA -0.00 0.09 0.41 -0.75 4.39 4.13 1wcbB1 THR 132 HB -0.00 -0.04 0.17 -0.04 4.32 4.42 1wcbB1 THR 132 HG23 -0.00 0.01 0.02 -0.04 1.22 1.21 1wcbB1 ASN 133 H -0.00 0.29 -1.13 -0.55 8.53 7.13 1wcbB1 ASN 133 HA -0.00 0.11 0.89 -0.75 4.76 4.99 1wcbB1 ASN 133 HB2 -0.00 0.08 -0.09 -0.04 2.88 2.82 1wcbB1 ASN 133 HB3 -0.00 -0.04 0.07 -0.04 2.79 2.77 1wcbB1 ASN 133 HD21 -0.00 -0.04 -0.05 -0.04 7.03 6.89 1wcbB1 ASN 133 HD22 -0.00 0.07 -0.04 -0.04 7.74 7.73 1wcbB1 SER 134 H -0.00 0.06 0.16 -0.55 8.46 8.13 1wcbB1 SER 134 HA -0.01 0.18 0.67 -0.75 4.49 4.59 1wcbB1 MET 135 H -0.01 0.07 0.11 -0.55 8.47 8.09 1wcbB1 MET 135 HA -0.02 0.11 0.84 -0.75 4.52 4.70 1wcbB1 MET 135 HB2 -0.01 -0.03 0.05 -0.04 2.15 2.11 1wcbB1 MET 135 HB3 -0.02 0.06 -0.16 -0.04 2.03 1.86 1wcbB1 MET 135 HG2 -0.01 -0.08 -0.08 -0.04 2.63 2.41 1wcbB1 MET 135 HG3 -0.01 0.02 -0.07 -0.04 2.56 2.45 1wcbB1 MET 135 HE3 -0.02 -0.00 -0.20 -0.04 2.10 1.83 1wcbB1 VAL 136 H -0.03 0.92 0.24 -0.55 8.24 8.82 1wcbB1 VAL 136 HA -0.02 0.09 0.93 -0.75 4.13 4.38 1wcbB1 VAL 136 HB -0.01 0.03 -0.14 -0.04 2.12 1.95 1wcbB1 VAL 136 HG13 -0.03 0.02 -0.08 -0.04 0.97 0.84 1wcbB1 VAL 136 HG23 -0.02 -0.01 -0.21 -0.04 0.95 0.67 1wcbB1 THR 137 H -0.02 0.14 0.13 -0.55 8.28 7.97 1wcbB1 THR 137 HA -0.09 0.25 1.11 -0.75 4.39 4.91 1wcbB1 THR 137 HB -0.01 -0.05 0.09 -0.04 4.32 4.30 1wcbB1 THR 137 HG23 -0.01 0.02 -0.19 -0.04 1.22 0.99 1wcbB1 LEU 138 H -0.19 0.64 0.43 -0.55 8.37 8.71 1wcbB1 LEU 138 HA -0.02 0.23 0.91 -0.75 4.35 4.72 1wcbB1 LEU 138 HB2 -0.25 -0.07 0.04 -0.04 1.64 1.32 1wcbB1 LEU 138 HB3 0.00 0.04 0.21 -0.04 1.64 1.85 1wcbB1 LEU 138 HG -0.10 0.00 -0.24 -0.04 1.64 1.27 1wcbB1 LEU 138 HD13 -0.02 -0.01 -0.07 -0.04 0.93 0.79 1wcbB1 LEU 138 HD23 -0.01 0.06 -0.17 -0.04 0.89 0.73 1wcbB1 GLY 139 H 0.13 0.61 0.42 -0.55 8.43 9.04 1wcbB1 GLY 139 HA2 0.35 0.12 0.66 -0.51 4.01 4.63 1wcbB1 GLY 139 HA3 0.22 0.01 0.46 -0.51 4.01 4.19 1wcbB1 CYS 140 H 0.43 0.44 0.39 -0.55 8.50 9.21 1wcbB1 CYS 140 HA 0.19 0.32 1.00 -0.75 4.58 5.33 1wcbB1 CYS 140 HB2 -0.02 -0.05 0.04 -0.04 2.97 2.90 1wcbB1 CYS 140 HB3 -0.02 0.01 -0.10 -0.04 2.97 2.81 1wcbB1 LEU 141 H 0.12 0.70 0.29 -0.55 8.37 8.94 1wcbB1 LEU 141 HA 0.12 0.15 0.98 -0.75 4.35 4.84 1wcbB1 LEU 141 HB2 0.16 0.03 -0.09 -0.04 1.64 1.70 1wcbB1 LEU 141 HB3 0.23 -0.07 0.10 -0.04 1.64 1.86 1wcbB1 LEU 141 HG 0.11 -0.01 -0.09 -0.04 1.64 1.62 1wcbB1 LEU 141 HD13 0.17 0.00 -0.10 -0.04 0.93 0.96 1wcbB1 LEU 141 HD23 0.12 0.01 -0.22 -0.04 0.89 0.76 1wcbB1 VAL 142 H 0.09 0.75 0.34 -0.55 8.24 8.87 1wcbB1 VAL 142 HA -0.07 0.40 1.09 -0.75 4.13 4.80 1wcbB1 VAL 142 HB 0.08 -0.06 0.16 -0.04 2.12 2.27 1wcbB1 VAL 142 HG13 -0.16 -0.01 -0.18 -0.04 0.97 0.58 1wcbB1 VAL 142 HG23 -0.06 0.00 -0.22 -0.04 0.95 0.64 1wcbB1 LYS 143 H -0.06 0.54 0.30 -0.55 8.42 8.65 1wcbB1 LYS 143 HA 0.11 0.25 1.26 -0.75 4.32 5.19 1wcbB1 LYS 143 HB2 0.06 -0.02 0.12 -0.04 1.87 1.99 1wcbB1 LYS 143 HB3 0.08 -0.03 -0.08 -0.04 1.79 1.71 1wcbB1 LYS 143 HG2 -0.06 0.07 0.02 -0.04 1.46 1.45 1wcbB1 LYS 143 HG3 0.07 0.03 -0.11 -0.04 1.46 1.41 1wcbB1 LYS 143 HD2 0.22 -0.03 -0.11 -0.04 1.69 1.72 1wcbB1 LYS 143 HD3 0.53 0.00 -0.08 -0.04 1.68 2.09 1wcbB1 LYS 143 HE2 0.10 -0.02 -0.06 -0.04 2.99 2.98 1wcbB1 LYS 143 HE3 0.15 -0.01 -0.06 -0.04 2.99 3.03 1wcbB1 GLY 144 H 0.00 0.20 0.17 -0.55 8.43 8.26 1wcbB1 GLY 144 HA2 -0.00 0.00 0.29 -0.51 4.01 3.79 1wcbB1 GLY 144 HA3 0.03 0.01 0.37 -0.51 4.01 3.91 1wcbB1 TYR 145 H -0.13 0.24 -0.15 -0.55 8.29 7.71 1wcbB1 TYR 145 HA 0.00 0.45 0.71 -0.75 4.56 4.97 1wcbB1 TYR 145 HB2 -0.57 0.08 -0.05 -0.04 3.06 2.49 1wcbB1 TYR 145 HB3 -0.20 -0.07 -0.25 -0.04 2.98 2.42 1wcbB1 TYR 145 HD2 -0.14 0.12 -0.46 -0.04 7.15 6.63 1wcbB1 TYR 145 HE2 -0.12 -0.01 -0.23 -0.04 6.85 6.46 1wcbB1 PHE 146 H 0.32 0.62 0.25 -0.55 8.34 8.98 1wcbB1 PHE 146 HA 0.29 -0.08 0.45 -0.75 4.62 4.53 1wcbB1 PHE 146 HB2 0.07 0.16 -0.25 -0.04 3.15 3.09 1wcbB1 PHE 146 HB3 0.11 0.03 -0.03 -0.04 3.06 3.13 1wcbB1 PHE 146 HD2 0.08 -0.01 -0.39 -0.04 7.28 6.91 1wcbB1 PHE 146 HE2 0.06 -0.01 -0.19 -0.04 7.38 7.20 1wcbB1 PHE 146 HZ 0.07 -0.06 -0.15 -0.04 7.32 7.15 1wcbB1 PRO 147 HA -0.74 0.06 0.23 -0.51 4.44 3.47 1wcbB1 PRO 147 HB2 -0.48 -0.12 0.10 -0.04 2.28 1.73 1wcbB1 PRO 147 HB3 -1.41 0.02 -0.02 -0.04 2.02 0.56 1wcbB1 PRO 147 HG2 -0.13 0.38 -0.15 -0.04 2.03 2.09 1wcbB1 PRO 147 HG3 -0.16 -0.02 -0.04 -0.04 2.03 1.78 1wcbB1 PRO 147 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 1wcbB1 PRO 147 HD3 0.03 0.09 0.06 -0.04 3.65 3.79 1wcbB1 GLU 148 H -0.29 0.07 0.02 -0.55 8.60 7.86 1wcbB1 GLU 148 HA -0.02 0.04 0.46 -0.75 4.29 4.02 1wcbB1 GLU 148 HB2 -0.19 0.02 -0.02 -0.04 2.09 1.86 1wcbB1 GLU 148 HB3 -0.15 0.02 0.06 -0.04 1.99 1.88 1wcbB1 GLU 148 HG2 -1.36 -0.05 -0.11 -0.04 2.34 0.78 1wcbB1 GLU 148 HG3 -0.56 0.03 -0.04 -0.04 2.34 1.72 1wcbB1 PRO 149 HA -0.04 -0.05 0.41 -0.51 4.44 4.24 1wcbB1 PRO 149 HB2 -0.03 0.19 0.03 -0.04 2.28 2.42 1wcbB1 PRO 149 HB3 -0.04 -0.04 0.03 -0.04 2.02 1.93 1wcbB1 PRO 149 HG2 -0.04 0.06 0.01 -0.04 2.03 2.02 1wcbB1 PRO 149 HG3 -0.03 0.00 0.01 -0.04 2.03 1.98 1wcbB1 PRO 149 HD2 -0.06 0.06 0.36 -0.04 3.68 3.99 1wcbB1 PRO 149 HD3 -0.05 0.09 -0.11 -0.04 3.65 3.54 1wcbB1 VAL 150 H -0.08 0.04 0.12 -0.55 8.24 7.77 1wcbB1 VAL 150 HA -0.08 0.25 0.92 -0.75 4.13 4.46 1wcbB1 VAL 150 HB -0.28 0.01 0.01 -0.04 2.12 1.82 1wcbB1 VAL 150 HG13 -1.02 -0.01 -0.12 -0.04 0.97 -0.22 1wcbB1 VAL 150 HG23 -0.17 -0.03 -0.13 -0.04 0.95 0.58 1wcbB1 THR 151 H -0.11 0.45 0.35 -0.55 8.28 8.42 1wcbB1 THR 151 HA -0.06 0.13 0.84 -0.75 4.39 4.54 1wcbB1 THR 151 HB -0.05 0.05 -0.14 -0.04 4.32 4.15 1wcbB1 THR 151 HG23 -0.07 0.09 0.08 -0.04 1.22 1.28 1wcbB1 VAL 152 H -0.06 0.24 0.15 -0.55 8.24 8.02 1wcbB1 VAL 152 HA -0.18 0.47 1.07 -0.75 4.13 4.74 1wcbB1 VAL 152 HB -0.05 -0.02 -0.02 -0.04 2.12 1.99 1wcbB1 VAL 152 HG13 -0.33 -0.01 -0.17 -0.04 0.97 0.42 1wcbB1 VAL 152 HG23 -0.09 -0.01 -0.31 -0.04 0.95 0.49 1wcbB1 THR 153 H -0.31 0.42 0.32 -0.55 8.28 8.17 1wcbB1 THR 153 HA -0.03 0.20 0.62 -0.75 4.39 4.42 1wcbB1 THR 153 HB -0.02 -0.03 -0.17 -0.04 4.32 4.06 1wcbB1 THR 153 HG23 -0.01 0.04 -0.10 -0.04 1.22 1.10 1wcbB1 TRP 154 H 0.20 0.35 0.15 -0.55 7.97 8.12 1wcbB1 TRP 154 HA 0.00 0.28 1.22 -0.75 4.62 5.37 1wcbB1 TRP 154 HB2 -0.00 0.21 0.11 -0.04 3.23 3.51 1wcbB1 TRP 154 HB3 0.00 -0.01 0.04 -0.04 3.23 3.23 1wcbB1 TRP 154 HD1 -0.01 0.05 -0.16 -0.04 7.22 7.06 1wcbB1 TRP 154 HE1 0.02 0.00 -0.34 -0.04 10.20 9.84 1wcbB1 TRP 154 HE3 0.01 0.00 -0.33 -0.04 7.59 7.23 1wcbB1 TRP 154 HZ2 0.05 0.22 -0.11 -0.04 7.44 7.56 1wcbB1 TRP 154 HZ3 0.03 0.02 -0.27 -0.04 7.13 6.86 1wcbB1 TRP 154 HH2 0.04 -0.06 -0.41 -0.04 7.19 6.73 1wcbB1 ASN 155 H 0.18 0.77 0.31 -0.55 8.53 9.25 1wcbB1 ASN 155 HA 0.07 0.05 0.33 -0.75 4.76 4.46 1wcbB1 ASN 155 HB2 0.12 0.00 -0.10 -0.04 2.88 2.87 1wcbB1 ASN 155 HB3 0.07 0.02 0.21 -0.04 2.79 3.06 1wcbB1 ASN 155 HD21 0.08 0.37 0.16 -0.04 7.03 7.60 1wcbB1 ASN 155 HD22 0.07 -0.05 0.01 -0.04 7.74 7.74 1wcbB1 SER 156 H 0.00 0.13 -0.32 -0.55 8.46 7.72 1wcbB1 SER 156 HA -0.02 0.03 0.16 -0.75 4.49 3.91 1wcbB1 SER 156 HB2 0.02 0.15 -0.02 -0.04 3.95 4.06 1wcbB1 SER 156 HB3 0.00 0.02 0.07 -0.04 3.93 3.98 1wcbB1 GLY 157 H 0.06 0.65 -0.97 -0.55 8.43 7.63 1wcbB1 GLY 157 HA2 0.06 -0.04 0.23 -0.51 4.01 3.76 1wcbB1 GLY 157 HA3 0.02 0.19 0.80 -0.51 4.01 4.52 1wcbB1 SER 158 H 0.04 0.46 0.01 -0.55 8.46 8.42 1wcbB1 SER 158 HA 0.02 0.02 0.35 -0.75 4.49 4.13 1wcbB1 SER 158 HB2 0.02 -0.05 0.11 -0.04 3.95 3.99 1wcbB1 SER 158 HB3 0.03 0.00 0.12 -0.04 3.93 4.04 1wcbB1 LEU 159 H 0.08 0.20 -0.42 -0.55 8.37 7.69 1wcbB1 LEU 159 HA 0.03 0.05 0.63 -0.75 4.35 4.31 1wcbB1 LEU 159 HB2 0.09 -0.03 -0.05 -0.04 1.64 1.61 1wcbB1 LEU 159 HB3 0.19 -0.05 0.03 -0.04 1.64 1.76 1wcbB1 LEU 159 HG 0.02 -0.04 -0.06 -0.04 1.64 1.53 1wcbB1 LEU 159 HD13 -0.05 -0.00 -0.20 -0.04 0.93 0.64 1wcbB1 LEU 159 HD23 -0.00 0.00 0.00 -0.04 0.89 0.85 1wcbB1 SER 160 H 0.02 0.14 0.12 -0.55 8.46 8.20 1wcbB1 SER 160 HA 0.05 0.19 0.94 -0.75 4.49 4.93 1wcbB1 SER 160 HB2 0.01 -0.05 0.09 -0.04 3.95 3.96 1wcbB1 SER 160 HB3 0.03 0.19 -0.02 -0.04 3.93 4.08 1wcbB1 SER 161 H -0.01 0.02 0.09 -0.55 8.46 8.01 1wcbB1 SER 161 HA -0.05 0.14 0.75 -0.75 4.49 4.58 1wcbB1 SER 161 HB2 -0.02 -0.01 0.14 -0.04 3.95 4.02 1wcbB1 SER 161 HB3 -0.04 0.04 0.02 -0.04 3.93 3.91 1wcbB1 GLY 162 H -0.08 0.10 0.17 -0.55 8.43 8.07 1wcbB1 GLY 162 HA2 -0.10 0.00 0.35 -0.51 4.01 3.75 1wcbB1 GLY 162 HA3 -0.08 0.09 0.43 -0.51 4.01 3.94 1wcbB1 VAL 163 H -0.21 0.12 -0.08 -0.55 8.24 7.51 1wcbB1 VAL 163 HA -0.14 0.33 1.13 -0.75 4.13 4.70 1wcbB1 VAL 163 HB -0.04 0.01 -0.03 -0.04 2.12 2.01 1wcbB1 VAL 163 HG13 0.18 -0.02 -0.17 -0.04 0.97 0.92 1wcbB1 VAL 163 HG23 -0.03 0.03 -0.39 -0.04 0.95 0.52 1wcbB1 HIS 164 H 0.04 0.85 0.30 -0.55 8.41 9.05 1wcbB1 HIS 164 HA -0.16 0.14 0.82 -0.75 4.63 4.67 1wcbB1 HIS 164 HB2 -0.10 -0.04 0.10 -0.04 3.26 3.17 1wcbB1 HIS 164 HB3 -0.67 0.00 -0.06 -0.04 3.20 2.43 1wcbB1 HIS 164 HD2 -0.03 -0.00 -0.29 -0.04 6.97 6.61 1wcbB1 HIS 164 HE1 -0.04 -0.02 -0.02 -0.04 7.75 7.62 1wcbB1 THR 165 H -0.10 0.27 0.11 -0.55 8.28 8.01 1wcbB1 THR 165 HA 0.09 0.17 1.06 -0.75 4.39 4.96 1wcbB1 THR 165 HB 0.01 -0.02 0.14 -0.04 4.32 4.41 1wcbB1 THR 165 HG23 0.06 0.02 -0.17 -0.04 1.22 1.08 1wcbB1 PHE 166 H 0.31 0.52 0.27 -0.55 8.34 8.88 1wcbB1 PHE 166 HA 0.08 0.11 0.67 -0.75 4.62 4.72 1wcbB1 PHE 166 HB2 0.08 -0.09 0.17 -0.04 3.15 3.27 1wcbB1 PHE 166 HB3 0.06 0.08 0.10 -0.04 3.06 3.26 1wcbB1 PHE 166 HD2 0.07 0.12 -0.03 -0.04 7.28 7.40 1wcbB1 PHE 166 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.26 1wcbB1 PHE 166 HZ -0.07 -0.01 -0.08 -0.04 7.32 7.12 1wcbB1 PRO 167 HA 0.10 -0.00 0.46 -0.51 4.44 4.49 1wcbB1 PRO 167 HB2 0.12 0.03 0.03 -0.04 2.28 2.43 1wcbB1 PRO 167 HB3 0.09 0.01 0.13 -0.04 2.02 2.21 1wcbB1 PRO 167 HG2 0.10 0.01 0.10 -0.04 2.03 2.20 1wcbB1 PRO 167 HG3 0.08 0.05 0.12 -0.04 2.03 2.24 1wcbB1 PRO 167 HD2 0.23 0.06 0.21 -0.04 3.68 4.15 1wcbB1 PRO 167 HD3 0.11 0.15 0.27 -0.04 3.65 4.14 1wcbB1 ALA 168 H 0.10 0.02 0.17 -0.55 8.40 8.15 1wcbB1 ALA 168 HA 0.17 0.29 0.64 -0.75 4.34 4.68 1wcbB1 ALA 168 HB3 0.14 -0.04 -0.01 -0.04 1.41 1.46 1wcbB1 VAL 169 H 0.14 0.53 0.35 -0.55 8.24 8.71 1wcbB1 VAL 169 HA 0.10 0.12 0.91 -0.75 4.13 4.50 1wcbB1 VAL 169 HB 0.04 0.01 0.16 -0.04 2.12 2.30 1wcbB1 VAL 169 HG13 0.01 -0.00 -0.12 -0.04 0.97 0.81 1wcbB1 VAL 169 HG23 0.06 0.02 -0.10 -0.04 0.95 0.90 1wcbB1 LEU 170 H -0.02 0.15 0.10 -0.55 8.37 8.06 1wcbB1 LEU 170 HA -0.47 0.19 0.57 -0.75 4.35 3.89 1wcbB1 LEU 170 HB2 -0.57 0.01 -0.04 -0.04 1.64 1.00 1wcbB1 LEU 170 HB3 -0.16 0.01 0.05 -0.04 1.64 1.50 1wcbB1 LEU 170 HG -0.25 -0.09 -0.26 -0.04 1.64 0.99 1wcbB1 LEU 170 HD13 -0.85 0.02 -0.29 -0.04 0.93 -0.24 1wcbB1 LEU 170 HD23 -0.08 0.00 -0.08 -0.04 0.89 0.69 1wcbB1 GLN 171 H -0.21 0.46 0.09 -0.55 8.47 8.26 1wcbB1 GLN 171 HA -0.08 0.00 0.62 -0.75 4.36 4.14 1wcbB1 SER 172 H -0.08 0.14 0.10 -0.55 8.46 8.08 1wcbB1 SER 172 HA -0.08 0.01 0.34 -0.75 4.49 4.01 1wcbB1 SER 172 HB2 -0.06 0.27 0.07 -0.04 3.95 4.19 1wcbB1 SER 172 HB3 -0.06 0.02 0.18 -0.04 3.93 4.02 1wcbB1 ASP 173 H -0.13 0.01 -0.11 -0.55 8.40 7.63 1wcbB1 ASP 173 HA -0.22 -0.04 0.18 -0.75 4.63 3.80 1wcbB1 ASP 173 HB2 -0.23 0.20 -0.20 -0.04 2.71 2.43 1wcbB1 ASP 173 HB3 -0.54 -0.00 0.13 -0.04 2.70 2.25 1wcbB1 LEU 174 H -0.17 0.00 -0.68 -0.55 8.37 6.98 1wcbB1 LEU 174 HA 0.01 0.25 0.67 -0.75 4.35 4.53 1wcbB1 LEU 174 HB2 -0.07 0.15 0.05 -0.04 1.64 1.73 1wcbB1 LEU 174 HB3 -0.05 -0.12 -0.04 -0.04 1.64 1.38 1wcbB1 LEU 174 HG -0.07 0.13 -0.25 -0.04 1.64 1.41 1wcbB1 LEU 174 HD13 -0.01 -0.05 0.01 -0.04 0.93 0.84 1wcbB1 LEU 174 HD23 0.02 0.07 -0.18 -0.04 0.89 0.75 1wcbB1 TYR 175 H -0.10 0.79 0.20 -0.55 8.29 8.62 1wcbB1 TYR 175 HA -0.19 0.25 0.72 -0.75 4.56 4.58 1wcbB1 TYR 175 HB2 -1.32 0.15 -0.06 -0.04 3.06 1.79 1wcbB1 TYR 175 HB3 -0.72 -0.05 -0.11 -0.04 2.98 2.06 1wcbB1 TYR 175 HD2 -0.07 0.07 -0.27 -0.04 7.15 6.84 1wcbB1 TYR 175 HE2 -0.06 0.01 -0.14 -0.04 6.85 6.61 1wcbB1 THR 176 H 0.04 0.22 0.25 -0.55 8.28 8.25 1wcbB1 THR 176 HA 0.10 0.34 0.92 -0.75 4.39 4.99 1wcbB1 THR 176 HB 0.03 0.01 0.10 -0.04 4.32 4.42 1wcbB1 THR 176 HG23 0.08 -0.01 -0.18 -0.04 1.22 1.07 1wcbB1 LEU 177 H 0.22 0.74 0.39 -0.55 8.37 9.17 1wcbB1 LEU 177 HA 0.16 0.16 0.65 -0.75 4.35 4.56 1wcbB1 LEU 177 HB2 0.19 0.28 0.05 -0.04 1.64 2.11 1wcbB1 LEU 177 HB3 0.21 -0.09 -0.17 -0.04 1.64 1.55 1wcbB1 LEU 177 HG 0.28 -0.06 -0.09 -0.04 1.64 1.73 1wcbB1 LEU 177 HD13 0.09 -0.01 -0.34 -0.04 0.93 0.63 1wcbB1 LEU 177 HD23 0.11 0.00 -0.11 -0.04 0.89 0.85 1wcbB1 SER 178 H 0.24 0.25 0.24 -0.55 8.46 8.64 1wcbB1 SER 178 HA 0.17 0.29 1.09 -0.75 4.49 5.29 1wcbB1 SER 178 HB2 0.17 0.06 0.06 -0.04 3.95 4.21 1wcbB1 SER 178 HB3 0.11 -0.04 -0.04 -0.04 3.93 3.92 1wcbB1 SER 179 H 0.29 0.46 0.35 -0.55 8.46 9.02 1wcbB1 SER 179 HA 0.32 0.28 1.19 -0.75 4.49 5.52 1wcbB1 SER 179 HB2 0.18 -0.02 -0.11 -0.04 3.95 3.97 1wcbB1 SER 179 HB3 0.32 -0.08 0.08 -0.04 3.93 4.20 1wcbB1 SER 180 H 0.29 0.75 0.42 -0.55 8.46 9.37 1wcbB1 SER 180 HA 0.13 0.29 1.20 -0.75 4.49 5.36 1wcbB1 SER 180 HB2 0.10 0.06 0.01 -0.04 3.95 4.09 1wcbB1 SER 180 HB3 0.27 -0.06 -0.04 -0.04 3.93 4.07 1wcbB1 VAL 181 H -0.34 0.75 0.38 -0.55 8.24 8.49 1wcbB1 VAL 181 HA -0.33 0.38 1.06 -0.75 4.13 4.48 1wcbB1 VAL 181 HB -1.94 -0.06 -0.14 -0.04 2.12 -0.06 1wcbB1 VAL 181 HG13 -1.42 -0.02 -0.10 -0.04 0.97 -0.61 1wcbB1 VAL 181 HG23 -0.49 0.03 -0.12 -0.04 0.95 0.33 1wcbB1 THR 182 H -0.17 0.77 0.36 -0.55 8.28 8.69 1wcbB1 THR 182 HA -0.11 0.17 1.01 -0.75 4.39 4.71 1wcbB1 THR 182 HB -0.05 -0.04 0.11 -0.04 4.32 4.30 1wcbB1 THR 182 HG23 -0.03 -0.02 -0.27 -0.04 1.22 0.86 1wcbB1 VAL 183 H -0.08 0.73 0.26 -0.55 8.24 8.61 1wcbB1 VAL 183 HA -0.06 0.17 0.91 -0.75 4.13 4.39 1wcbB1 VAL 183 HB -0.05 0.01 0.07 -0.04 2.12 2.11 1wcbB1 VAL 183 HG13 -0.12 -0.01 -0.28 -0.04 0.97 0.51 1wcbB1 VAL 183 HG23 -0.06 0.04 -0.07 -0.04 0.95 0.81 1wcbB1 PRO 184 HA -0.02 0.05 0.60 -0.51 4.44 4.56 1wcbB1 PRO 184 HB2 -0.01 -0.04 0.10 -0.04 2.28 2.29 1wcbB1 PRO 184 HB3 -0.01 0.00 0.14 -0.04 2.02 2.11 1wcbB1 PRO 184 HG2 -0.02 0.03 0.17 -0.04 2.03 2.18 1wcbB1 PRO 184 HG3 -0.01 0.03 0.13 -0.04 2.03 2.13 1wcbB1 PRO 184 HD2 -0.03 0.12 0.27 -0.04 3.68 4.01 1wcbB1 PRO 184 HD3 -0.03 0.11 0.17 -0.04 3.65 3.87 1wcbB1 SER 185 H -0.01 1.20 0.57 -0.55 8.46 9.67 1wcbB1 SER 185 HA -0.01 0.05 0.31 -0.75 4.49 4.09 1wcbB1 SER 185 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 1wcbB1 SER 185 HB3 -0.01 0.02 0.01 -0.04 3.93 3.91 1wcbB1 SER 186 H -0.01 -0.11 -0.49 -0.55 8.46 7.31 1wcbB1 SER 186 HA -0.00 0.02 0.33 -0.75 4.49 4.09 1wcbB1 SER 186 HB2 -0.00 -0.07 0.07 -0.04 3.95 3.90 1wcbB1 SER 186 HB3 -0.00 -0.03 0.10 -0.04 3.93 3.95 1wcbB1 PRO 187 HA 0.00 -0.07 0.39 -0.51 4.44 4.25 1wcbB1 PRO 187 HB2 -0.01 -0.06 0.16 -0.04 2.28 2.33 1wcbB1 PRO 187 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1wcbB1 PRO 187 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 1wcbB1 PRO 187 HG3 -0.00 -0.03 0.10 -0.04 2.03 2.05 1wcbB1 PRO 187 HD2 -0.01 0.57 0.09 -0.04 3.68 4.29 1wcbB1 PRO 187 HD3 -0.01 -0.07 0.14 -0.04 3.65 3.67 1wcbB1 ARG 188 H -0.01 0.13 -0.08 -0.55 8.46 7.95 1wcbB1 ARG 188 HA 0.01 -0.03 0.27 -0.75 4.34 3.84 1wcbB1 ARG 188 HB2 -0.01 -0.01 -0.04 -0.04 1.90 1.81 1wcbB1 ARG 188 HB3 -0.02 0.03 -0.06 -0.04 1.80 1.72 1wcbB1 ARG 188 HG2 0.02 -0.01 -0.08 -0.04 1.67 1.56 1wcbB1 ARG 188 HG3 0.01 -0.07 -0.08 -0.04 1.67 1.48 1wcbB1 ARG 188 HD2 -0.01 -0.03 -0.27 -0.04 3.22 2.88 1wcbB1 ARG 188 HD3 0.01 0.13 -0.35 -0.04 3.22 2.96 1wcbB1 PRO 189 HA 0.02 -0.01 0.22 -0.51 4.44 4.15 1wcbB1 PRO 189 HB2 0.02 0.01 0.07 -0.04 2.28 2.33 1wcbB1 PRO 189 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 1wcbB1 PRO 189 HG2 0.01 0.02 0.02 -0.04 2.03 2.03 1wcbB1 PRO 189 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1wcbB1 PRO 189 HD2 0.00 0.19 0.44 -0.04 3.68 4.27 1wcbB1 PRO 189 HD3 0.00 0.04 0.01 -0.04 3.65 3.67 1wcbB1 SER 190 H 0.01 0.38 0.03 -0.55 8.46 8.33 1wcbB1 SER 190 HA 0.01 -0.07 0.43 -0.75 4.49 4.10 1wcbB1 SER 190 HB2 0.01 -0.05 0.25 -0.04 3.95 4.12 1wcbB1 SER 190 HB3 0.01 -0.18 0.10 -0.04 3.93 3.82 1wcbB1 GLU 191 H 0.01 0.65 -0.17 -0.55 8.60 8.54 1wcbB1 GLU 191 HA 0.02 0.08 0.85 -0.75 4.29 4.48 1wcbB1 GLU 191 HB2 0.01 -0.08 0.07 -0.04 2.09 2.05 1wcbB1 GLU 191 HB3 0.02 0.01 -0.01 -0.04 1.99 1.97 1wcbB1 GLU 191 HG2 0.01 -0.00 -0.03 -0.04 2.34 2.27 1wcbB1 GLU 191 HG3 0.01 0.01 -0.13 -0.04 2.34 2.19 1wcbB1 THR 192 H 0.03 0.17 0.06 -0.55 8.28 7.98 1wcbB1 THR 192 HA 0.04 0.09 0.24 -0.75 4.39 4.00 1wcbB1 THR 192 HB 0.03 0.06 0.10 -0.04 4.32 4.47 1wcbB1 THR 192 HG23 0.03 -0.02 -0.10 -0.04 1.22 1.09 1wcbB1 VAL 193 H 0.08 0.26 0.17 -0.55 8.24 8.20 1wcbB1 VAL 193 HA 0.13 0.13 0.86 -0.75 4.13 4.50 1wcbB1 VAL 193 HB 0.10 0.04 0.13 -0.04 2.12 2.34 1wcbB1 VAL 193 HG13 0.18 -0.02 -0.16 -0.04 0.97 0.93 1wcbB1 VAL 193 HG23 0.02 0.03 -0.15 -0.04 0.95 0.81 1wcbB1 THR 194 H 0.25 0.17 0.21 -0.55 8.28 8.37 1wcbB1 THR 194 HA 0.14 0.31 1.03 -0.75 4.39 5.12 1wcbB1 THR 194 HB 0.05 -0.13 -0.02 -0.04 4.32 4.19 1wcbB1 THR 194 HG23 -0.03 0.03 -0.28 -0.04 1.22 0.90 1wcbB1 CYS 195 H -0.15 0.44 0.23 -0.55 8.50 8.48 1wcbB1 CYS 195 HA -1.05 0.23 1.07 -0.75 4.58 4.09 1wcbB1 CYS 195 HB2 -1.50 0.04 -0.01 -0.04 2.97 1.45 1wcbB1 CYS 195 HB3 -2.09 0.01 -0.05 -0.04 2.97 0.80 1wcbB1 ASN 196 H -0.46 0.93 0.36 -0.55 8.53 8.81 1wcbB1 ASN 196 HA -0.16 0.21 0.93 -0.75 4.76 4.98 1wcbB1 ASN 196 HB2 -0.15 -0.04 0.06 -0.04 2.88 2.72 1wcbB1 ASN 196 HB3 -0.10 0.07 -0.04 -0.04 2.79 2.67 1wcbB1 ASN 196 HD21 -0.05 -0.12 -0.24 -0.04 7.03 6.59 1wcbB1 ASN 196 HD22 -0.08 0.15 -0.21 -0.04 7.74 7.56 1wcbB1 VAL 197 H -0.15 0.64 0.28 -0.55 8.24 8.46 1wcbB1 VAL 197 HA -0.16 0.37 1.08 -0.75 4.13 4.66 1wcbB1 VAL 197 HB -0.13 -0.02 0.05 -0.04 2.12 1.98 1wcbB1 VAL 197 HG13 -0.16 -0.00 -0.21 -0.04 0.97 0.56 1wcbB1 VAL 197 HG23 -0.20 -0.01 -0.24 -0.04 0.95 0.46 1wcbB1 ALA 198 H -0.11 0.60 0.35 -0.55 8.40 8.69 1wcbB1 ALA 198 HA -0.06 0.23 1.04 -0.75 4.34 4.79 1wcbB1 ALA 198 HB3 -0.06 -0.01 -0.01 -0.04 1.41 1.30 1wcbB1 HIS 199 H -0.00 0.87 0.17 -0.55 8.41 8.91 1wcbB1 HIS 199 HA -0.14 0.26 0.89 -0.75 4.63 4.88 1wcbB1 HIS 199 HB2 -0.23 -0.01 -0.10 -0.04 3.26 2.88 1wcbB1 HIS 199 HB3 -0.10 -0.01 0.14 -0.04 3.20 3.18 1wcbB1 HIS 199 HD2 -0.18 0.07 -0.26 -0.04 6.97 6.55 1wcbB1 HIS 199 HE1 0.10 0.20 -0.24 -0.04 7.75 7.77 1wcbB1 PRO 200 HA -0.11 0.01 0.42 -0.51 4.44 4.25 1wcbB1 PRO 200 HB2 -0.12 0.08 0.03 -0.04 2.28 2.24 1wcbB1 PRO 200 HB3 -0.08 0.02 0.07 -0.04 2.02 1.98 1wcbB1 PRO 200 HG2 -0.07 0.07 0.01 -0.04 2.03 2.01 1wcbB1 PRO 200 HG3 -0.07 0.00 0.00 -0.04 2.03 1.93 1wcbB1 PRO 200 HD2 -0.09 0.32 0.12 -0.04 3.68 3.99 1wcbB1 PRO 200 HD3 -0.07 0.07 -0.52 -0.04 3.65 3.09 1wcbB1 ALA 201 H -0.46 0.18 -0.38 -0.55 8.40 7.19 1wcbB1 ALA 201 HA -0.17 0.04 0.36 -0.75 4.34 3.82 1wcbB1 ALA 201 HB3 -0.37 0.03 -0.07 -0.04 1.41 0.96 1wcbB1 SER 202 H -0.49 0.39 -0.30 -0.55 8.46 7.51 1wcbB1 SER 202 HA -0.03 0.20 0.82 -0.75 4.49 4.73 1wcbB1 SER 202 HB2 0.09 0.00 0.04 -0.04 3.95 4.04 1wcbB1 SER 202 HB3 0.16 0.05 -0.26 -0.04 3.93 3.83 1wcbB1 SER 203 H -0.12 0.45 -0.23 -0.55 8.46 8.01 1wcbB1 SER 203 HA -0.06 -0.03 0.26 -0.75 4.49 3.91 1wcbB1 SER 203 HB2 -0.02 -0.05 0.20 -0.04 3.95 4.03 1wcbB1 SER 203 HB3 -0.04 0.00 0.07 -0.04 3.93 3.92 1wcbB1 THR 204 H -0.02 0.32 -0.24 -0.55 8.28 7.79 1wcbB1 THR 204 HA 0.00 0.18 0.80 -0.75 4.39 4.63 1wcbB1 THR 204 HB 0.11 -0.09 0.06 -0.04 4.32 4.35 1wcbB1 THR 204 HG23 -0.00 0.01 -0.16 -0.04 1.22 1.03 1wcbB1 LYS 205 H -0.02 0.31 0.07 -0.55 8.42 8.23 1wcbB1 LYS 205 HA -0.04 0.23 0.90 -0.75 4.32 4.65 1wcbB1 LYS 205 HB2 -0.03 -0.01 -0.20 -0.04 1.87 1.59 1wcbB1 LYS 205 HB3 -0.03 -0.01 0.08 -0.04 1.79 1.79 1wcbB1 LYS 205 HG2 -0.04 0.03 -0.21 -0.04 1.46 1.20 1wcbB1 LYS 205 HG3 -0.05 -0.00 -0.03 -0.04 1.46 1.34 1wcbB1 LYS 205 HD2 -0.03 -0.02 -0.07 -0.04 1.69 1.53 1wcbB1 LYS 205 HD3 -0.03 -0.03 -0.10 -0.04 1.68 1.48 1wcbB1 LYS 205 HE2 -0.03 -0.00 -0.06 -0.04 2.99 2.85 1wcbB1 LYS 205 HE3 -0.03 -0.02 -0.07 -0.04 2.99 2.83 1wcbB1 VAL 206 H -0.07 0.63 0.28 -0.55 8.24 8.53 1wcbB1 VAL 206 HA -0.04 0.22 1.02 -0.75 4.13 4.58 1wcbB1 VAL 206 HB -0.04 0.03 0.10 -0.04 2.12 2.17 1wcbB1 VAL 206 HG13 -0.04 0.02 -0.23 -0.04 0.97 0.68 1wcbB1 VAL 206 HG23 -0.08 -0.02 -0.19 -0.04 0.95 0.62 1wcbB1 ASP 207 H -0.04 0.27 0.20 -0.55 8.40 8.29 1wcbB1 ASP 207 HA -0.09 0.30 1.03 -0.75 4.63 5.11 1wcbB1 ASP 207 HB2 -0.03 -0.01 0.10 -0.04 2.71 2.73 1wcbB1 ASP 207 HB3 -0.04 -0.02 -0.02 -0.04 2.70 2.58 1wcbB1 LYS 208 H -0.08 0.39 0.17 -0.55 8.42 8.34 1wcbB1 LYS 208 HA 0.01 0.18 0.95 -0.75 4.32 4.70 1wcbB1 LYS 208 HB2 -0.04 -0.06 -0.04 -0.04 1.87 1.70 1wcbB1 LYS 208 HB3 0.04 0.01 -0.09 -0.04 1.79 1.71 1wcbB1 LYS 208 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1wcbB1 LYS 208 HG3 0.02 0.16 -0.14 -0.04 1.46 1.46 1wcbB1 LYS 208 HD2 0.09 -0.05 0.00 -0.04 1.69 1.69 1wcbB1 LYS 208 HD3 0.05 0.05 0.07 -0.04 1.68 1.81 1wcbB1 LYS 208 HE2 0.05 -0.02 0.10 -0.04 2.99 3.07 1wcbB1 LYS 208 HE3 0.10 0.09 0.12 -0.04 2.99 3.25 1wcbB1 LYS 209 H 0.03 0.17 0.09 -0.55 8.42 8.16 1wcbB1 LYS 209 HA 0.08 0.11 0.76 -0.75 4.32 4.51 1wcbB1 ILE 210 H 0.13 0.53 0.32 -0.55 8.25 8.68 1wcbB1 ILE 210 HA 0.10 0.09 0.77 -0.75 4.18 4.38 1wcbB1 ILE 210 HB 0.14 -0.01 0.15 -0.04 1.89 2.13 1wcbB1 ILE 210 HG12 0.20 -0.03 -0.07 -0.04 1.49 1.55 1wcbB1 ILE 210 HG13 0.28 0.02 -0.00 -0.04 1.21 1.48 1wcbB1 ILE 210 HG23 0.10 0.01 -0.23 -0.04 0.93 0.76 1wcbB1 ILE 210 HD13 0.44 -0.01 -0.04 -0.04 0.88 1.23 1wcbB1 VAL 211 H 0.06 0.20 0.13 -0.55 8.24 8.08 1wcbB1 VAL 211 HA 0.04 0.17 0.78 -0.75 4.13 4.37 1wcbB1 VAL 211 HB 0.04 -0.03 0.08 -0.04 2.12 2.17 1wcbB1 VAL 211 HG13 0.02 0.07 -0.09 -0.04 0.97 0.93 1wcbB1 VAL 211 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.81 1wcbB1 PRO 212 HA 0.02 0.02 0.34 -0.51 4.44 4.32 1wcbB1 PRO 212 HB2 0.01 0.16 -0.01 -0.04 2.28 2.40 1wcbB1 PRO 212 HB3 0.02 -0.01 0.07 -0.04 2.02 2.05 1wcbB1 PRO 212 HG2 0.02 0.05 0.01 -0.04 2.03 2.07 1wcbB1 PRO 212 HG3 0.02 0.01 0.06 -0.04 2.03 2.08 1wcbB1 PRO 212 HD2 0.03 0.03 0.21 -0.04 3.68 3.91 1wcbB1 PRO 212 HD3 0.03 0.14 0.19 -0.04 3.65 3.96 1wcbB1 ARG 213 H 0.02 0.22 0.10 -0.55 8.46 8.24 1wcbB1 ARG 213 HA 0.01 0.27 0.59 -0.75 4.34 4.45 1wcbB1 ARG 213 HB2 0.01 0.09 0.20 -0.04 1.90 2.16 1wcbB1 ARG 213 HB3 0.01 -0.08 0.15 -0.04 1.80 1.84 1wcbB1 ARG 213 HG2 0.01 -0.07 0.01 -0.04 1.67 1.58 1wcbB1 ARG 213 HG3 0.02 0.10 -0.15 -0.04 1.67 1.60 1wcbB1 ARG 213 HD2 0.02 0.15 -0.20 -0.04 3.22 3.15 1wcbB1 ARG 213 HD3 0.01 -0.11 -0.11 -0.04 3.22 2.98 1wcbB1 ASP 214 HA 0.01 -0.23 -3.00 -0.75 4.63 0.65 1wcbB1 ASP 214 HB2 0.01 -0.05 -0.16 -0.04 2.71 2.46 1wcbB1 ASP 214 HB3 0.01 0.18 0.36 -0.04 2.70 3.21