============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 24 1.000 -6.153 38.436 86.925 -99.200 -91.000 PHE 27 1.000 -2.397 39.575 88.160 -99.200 -91.000 PHE 32 1.000 -0.109 52.547 93.182 -99.200 -91.000 TRP 38 1.040 -6.030 40.632 76.338 -99.200 -91.000 TRP6 38 1.020 -6.304 38.289 76.117 -99.200 -91.000 TRP 49 1.040 0.868 46.645 73.917 -99.200 -91.000 TRP6 49 1.020 -0.603 48.509 73.777 -99.200 -91.000 TYR 54 0.840 -2.067 50.549 82.884 -99.200 -91.000 TYR 61 0.840 -9.094 49.801 73.824 -99.200 -91.000 TYR 95 0.840 -5.496 37.042 68.971 -99.200 -91.000 PHE 96 1.000 1.794 34.419 73.133 -99.200 -91.000 HIS 99 0.900 1.700 41.179 86.978 -99.200 -91.000 PHE 107 1.000 8.400 51.638 105.811 -99.200 -91.000 TRP 122 1.040 4.940 37.673 78.506 -99.200 -91.000 TRP6 122 1.020 4.399 38.435 76.329 -99.200 -91.000 PHE 141 1.000 -4.292 16.933 43.990 -99.200 -91.000 TYR 155 0.840 -4.648 20.349 55.770 -99.200 -91.000 PHE 156 1.000 -10.620 25.400 58.932 -99.200 -91.000 TRP 164 1.040 7.172 10.794 53.207 -99.200 -91.000 TRP6 164 1.020 6.647 10.696 50.907 -99.200 -91.000 HIS 174 0.900 14.022 18.345 55.064 -99.200 -91.000 PHE 176 1.000 9.129 21.899 53.116 -99.200 -91.000 TYR 186 0.840 -4.924 25.700 58.233 -99.200 -91.000 TYR 196 0.840 11.459 6.147 47.785 -99.200 -91.000 HIS 202 0.900 -8.366 17.133 58.132 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3idnB1 ARG 1 HA 0.01 -0.09 0.23 -0.75 4.34 3.73 3idnB1 ARG 1 HB2 0.02 -0.03 0.04 -0.04 1.90 1.88 3idnB1 ARG 1 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 3idnB1 ARG 1 HG2 0.03 0.12 -0.27 -0.04 1.67 1.51 3idnB1 ARG 1 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.62 3idnB1 ARG 1 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 3idnB1 ARG 1 HD3 0.02 -0.03 -0.09 -0.04 3.22 3.08 3idnB1 ILE 2 H 0.01 0.08 0.11 -0.55 8.25 7.89 3idnB1 ILE 2 HA 0.09 0.30 0.93 -0.75 4.18 4.75 3idnB1 ILE 2 HB -0.08 -0.06 0.09 -0.04 1.89 1.80 3idnB1 ILE 2 HG12 0.10 0.05 -0.18 -0.04 1.49 1.42 3idnB1 ILE 2 HG13 -0.04 -0.02 -0.08 -0.04 1.21 1.04 3idnB1 ILE 2 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 3idnB1 ILE 2 HD13 -0.56 -0.02 -0.09 -0.04 0.88 0.16 3idnB1 THR 3 H 0.11 0.51 0.32 -0.55 8.28 8.67 3idnB1 THR 3 HA 0.08 0.17 0.76 -0.75 4.39 4.65 3idnB1 THR 3 HB 0.06 0.02 0.05 -0.04 4.32 4.41 3idnB1 THR 3 HG23 0.04 0.02 -0.30 -0.04 1.22 0.94 3idnB1 LEU 4 H 0.09 0.32 0.17 -0.55 8.37 8.40 3idnB1 LEU 4 HA 0.14 0.30 0.94 -0.75 4.35 4.98 3idnB1 LEU 4 HB2 0.05 -0.04 -0.18 -0.04 1.64 1.43 3idnB1 LEU 4 HB3 0.06 -0.01 -0.09 -0.04 1.64 1.55 3idnB1 LEU 4 HG 0.24 0.10 -0.49 -0.04 1.64 1.44 3idnB1 LEU 4 HD13 0.05 -0.01 -0.39 -0.04 0.93 0.54 3idnB1 LEU 4 HD23 -0.00 -0.01 -0.32 -0.04 0.89 0.52 3idnB1 LYS 5 H 0.07 0.57 0.29 -0.55 8.42 8.79 3idnB1 LYS 5 HA 0.08 -0.05 0.84 -0.75 4.32 4.43 3idnB1 LYS 5 HB2 0.05 0.03 -0.09 -0.04 1.87 1.83 3idnB1 LYS 5 HB3 0.04 0.02 0.08 -0.04 1.79 1.90 3idnB1 LYS 5 HG2 0.06 0.14 -0.20 -0.04 1.46 1.42 3idnB1 LYS 5 HG3 0.06 -0.07 0.15 -0.04 1.46 1.56 3idnB1 LYS 5 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 3idnB1 LYS 5 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 3idnB1 LYS 5 HE2 0.04 0.08 0.03 -0.04 2.99 3.09 3idnB1 LYS 5 HE3 0.05 -0.01 0.06 -0.04 2.99 3.04 3idnB1 GLU 6 H 0.10 0.03 0.19 -0.55 8.60 8.37 3idnB1 GLU 6 HA 0.18 0.33 0.90 -0.75 4.29 4.94 3idnB1 GLU 6 HB2 0.16 -0.01 0.01 -0.04 2.09 2.20 3idnB1 GLU 6 HB3 0.34 0.08 0.01 -0.04 1.99 2.38 3idnB1 GLU 6 HG2 0.29 0.16 -0.06 -0.04 2.34 2.69 3idnB1 GLU 6 HG3 -0.03 -0.01 -0.05 -0.04 2.34 2.21 3idnB1 SER 7 H 0.18 0.56 0.46 -0.55 8.46 9.11 3idnB1 SER 7 HA 0.06 0.14 0.73 -0.75 4.49 4.67 3idnB1 SER 7 HB2 0.04 -0.01 0.12 -0.04 3.95 4.05 3idnB1 SER 7 HB3 0.05 0.05 -0.14 -0.04 3.93 3.85 3idnB1 GLY 8 H 0.02 0.32 0.24 -0.55 8.43 8.46 3idnB1 GLY 8 HA2 -0.01 0.03 0.38 -0.51 4.01 3.90 3idnB1 GLY 8 HA3 -0.03 0.17 0.66 -0.51 4.01 4.31 3idnB1 PRO 9 HA -0.00 0.12 0.66 -0.51 4.44 4.71 3idnB1 PRO 9 HB2 -0.01 0.20 0.08 -0.04 2.28 2.51 3idnB1 PRO 9 HB3 -0.01 -0.02 0.16 -0.04 2.02 2.11 3idnB1 PRO 9 HG2 -0.05 0.03 0.05 -0.04 2.03 2.01 3idnB1 PRO 9 HG3 -0.04 0.02 0.14 -0.04 2.03 2.10 3idnB1 PRO 9 HD2 -0.08 0.13 0.20 -0.04 3.68 3.89 3idnB1 PRO 9 HD3 -0.04 0.13 0.29 -0.04 3.65 3.99 3idnB1 PRO 10 HA 0.02 0.30 0.70 -0.51 4.44 4.95 3idnB1 PRO 10 HB2 0.02 -0.02 0.09 -0.04 2.28 2.33 3idnB1 PRO 10 HB3 0.02 0.03 0.18 -0.04 2.02 2.20 3idnB1 PRO 10 HG2 0.02 0.00 0.15 -0.04 2.03 2.16 3idnB1 PRO 10 HG3 0.01 0.01 0.13 -0.04 2.03 2.15 3idnB1 PRO 10 HD2 0.01 0.04 0.33 -0.04 3.68 4.02 3idnB1 PRO 10 HD3 0.01 0.21 0.28 -0.04 3.65 4.11 3idnB1 LEU 11 H 0.03 0.12 -0.07 -0.55 8.37 7.91 3idnB1 LEU 11 HA 0.09 0.31 1.09 -0.75 4.35 5.09 3idnB1 LEU 11 HB2 0.08 -0.08 0.08 -0.04 1.64 1.69 3idnB1 LEU 11 HB3 0.13 0.05 -0.08 -0.04 1.64 1.70 3idnB1 LEU 11 HG 0.34 0.04 -0.01 -0.04 1.64 1.97 3idnB1 LEU 11 HD13 0.04 0.04 -0.19 -0.04 0.93 0.78 3idnB1 LEU 11 HD23 0.19 -0.01 -0.04 -0.04 0.89 0.99 3idnB1 VAL 12 H 0.06 0.71 0.35 -0.55 8.24 8.82 3idnB1 VAL 12 HA 0.01 0.09 0.75 -0.75 4.13 4.23 3idnB1 VAL 12 HB -0.02 0.01 -0.28 -0.04 2.12 1.79 3idnB1 VAL 12 HG13 -0.03 0.01 -0.41 -0.04 0.97 0.50 3idnB1 VAL 12 HG23 -0.04 -0.00 -0.05 -0.04 0.95 0.82 3idnB1 LYS 13 H -0.01 0.10 0.10 -0.55 8.42 8.05 3idnB1 LYS 13 HA -0.03 0.23 0.56 -0.75 4.32 4.33 3idnB1 LYS 13 HB2 -0.02 -0.06 0.05 -0.04 1.87 1.80 3idnB1 LYS 13 HB3 -0.04 0.03 0.03 -0.04 1.79 1.78 3idnB1 LYS 13 HG2 -0.04 0.20 0.03 -0.04 1.46 1.61 3idnB1 LYS 13 HG3 -0.01 -0.09 -0.02 -0.04 1.46 1.30 3idnB1 LYS 13 HD2 -0.02 -0.06 0.01 -0.04 1.69 1.58 3idnB1 LYS 13 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 3idnB1 LYS 13 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 3idnB1 LYS 13 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 3idnB1 PRO 14 HA -0.02 0.21 0.25 -0.51 4.44 4.36 3idnB1 PRO 14 HB2 -0.03 0.00 0.02 -0.04 2.28 2.23 3idnB1 PRO 14 HB3 -0.03 0.03 0.10 -0.04 2.02 2.09 3idnB1 PRO 14 HG2 -0.05 0.01 0.02 -0.04 2.03 1.97 3idnB1 PRO 14 HG3 -0.03 0.04 -0.12 -0.04 2.03 1.88 3idnB1 PRO 14 HD2 -0.05 0.09 -0.00 -0.04 3.68 3.67 3idnB1 PRO 14 HD3 -0.05 0.11 -0.23 -0.04 3.65 3.45 3idnB1 THR 15 H -0.02 0.80 0.21 -0.55 8.28 8.72 3idnB1 THR 15 HA -0.02 -0.01 0.35 -0.75 4.39 3.95 3idnB1 THR 15 HB -0.02 -0.07 0.14 -0.04 4.32 4.33 3idnB1 THR 15 HG23 -0.02 -0.03 -0.18 -0.04 1.22 0.95 3idnB1 GLN 16 H -0.03 0.47 -0.65 -0.55 8.47 7.71 3idnB1 GLN 16 HA -0.03 0.06 0.54 -0.75 4.36 4.18 3idnB1 GLN 16 HB2 -0.03 0.24 0.05 -0.04 2.15 2.37 3idnB1 GLN 16 HB3 -0.03 -0.04 0.11 -0.04 2.02 2.02 3idnB1 GLN 16 HG2 -0.02 -0.05 0.02 -0.04 2.40 2.30 3idnB1 GLN 16 HG3 -0.03 0.15 -0.08 -0.04 2.39 2.39 3idnB1 GLN 16 HE21 -0.01 -0.00 0.03 -0.04 6.97 6.95 3idnB1 GLN 16 HE22 -0.02 0.00 0.01 -0.04 7.69 7.64 3idnB1 THR 17 H -0.04 0.14 0.18 -0.55 8.28 8.02 3idnB1 THR 17 HA -0.06 0.23 1.01 -0.75 4.39 4.82 3idnB1 THR 17 HB -0.05 -0.04 0.12 -0.04 4.32 4.31 3idnB1 THR 17 HG23 -0.06 0.01 -0.29 -0.04 1.22 0.84 3idnB1 LEU 18 H -0.10 0.88 0.32 -0.55 8.37 8.92 3idnB1 LEU 18 HA -0.11 0.12 0.87 -0.75 4.35 4.49 3idnB1 LEU 18 HB2 -0.13 0.00 -0.11 -0.04 1.64 1.36 3idnB1 LEU 18 HB3 -0.17 0.04 0.14 -0.04 1.64 1.60 3idnB1 LEU 18 HG -0.31 -0.05 -0.40 -0.04 1.64 0.84 3idnB1 LEU 18 HD13 -0.17 -0.00 -0.10 -0.04 0.93 0.62 3idnB1 LEU 18 HD23 -0.46 -0.00 -0.14 -0.04 0.89 0.24 3idnB1 THR 19 H -0.11 0.24 0.18 -0.55 8.28 8.04 3idnB1 THR 19 HA -0.16 0.24 1.06 -0.75 4.39 4.77 3idnB1 THR 19 HB -0.07 -0.02 0.14 -0.04 4.32 4.34 3idnB1 THR 19 HG23 -0.05 -0.01 -0.19 -0.04 1.22 0.92 3idnB1 LEU 20 H -0.28 0.75 0.36 -0.55 8.37 8.65 3idnB1 LEU 20 HA -0.10 0.29 1.09 -0.75 4.35 4.88 3idnB1 LEU 20 HB2 -0.89 -0.05 0.10 -0.04 1.64 0.76 3idnB1 LEU 20 HB3 -0.27 -0.01 -0.03 -0.04 1.64 1.28 3idnB1 LEU 20 HG -0.46 -0.04 -0.27 -0.04 1.64 0.83 3idnB1 LEU 20 HD13 -0.74 -0.01 -0.13 -0.04 0.93 0.00 3idnB1 LEU 20 HD23 -0.18 0.04 -0.15 -0.04 0.89 0.56 3idnB1 THR 21 H 0.12 0.75 0.41 -0.55 8.28 9.01 3idnB1 THR 21 HA 0.23 0.22 1.14 -0.75 4.39 5.23 3idnB1 THR 21 HB 0.08 -0.00 0.09 -0.04 4.32 4.45 3idnB1 THR 21 HG23 0.07 -0.01 -0.20 -0.04 1.22 1.03 3idnB1 CYS 22 H 0.31 0.69 0.35 -0.55 8.50 9.31 3idnB1 CYS 22 HA 0.10 0.20 0.88 -0.75 4.58 5.01 3idnB1 CYS 22 HB2 -0.35 -0.01 -0.04 -0.04 2.97 2.53 3idnB1 CYS 22 HB3 0.11 -0.04 0.23 -0.04 2.97 3.22 3idnB1 SER 23 H 0.05 0.63 0.32 -0.55 8.46 8.92 3idnB1 SER 23 HA -0.17 0.30 1.04 -0.75 4.49 4.91 3idnB1 SER 23 HB2 -0.02 -0.04 0.13 -0.04 3.95 3.98 3idnB1 SER 23 HB3 -0.11 0.09 0.10 -0.04 3.93 3.97 3idnB1 PHE 24 H -0.73 0.60 0.35 -0.55 8.34 8.02 3idnB1 PHE 24 HA -0.06 0.22 1.06 -0.75 4.62 5.09 3idnB1 PHE 24 HB2 -0.15 0.05 0.10 -0.04 3.15 3.11 3idnB1 PHE 24 HB3 -0.01 -0.10 -0.17 -0.04 3.06 2.74 3idnB1 PHE 24 HD2 -0.54 0.00 -0.34 -0.04 7.28 6.35 3idnB1 PHE 24 HE2 -0.28 -0.02 -0.26 -0.04 7.38 6.78 3idnB1 PHE 24 HZ -0.08 -0.12 -0.14 -0.04 7.32 6.94 3idnB1 SER 25 H 0.11 0.58 0.42 -0.55 8.46 9.02 3idnB1 SER 25 HA -0.07 0.12 0.74 -0.75 4.49 4.52 3idnB1 SER 25 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 3idnB1 SER 25 HB3 -0.05 0.07 0.05 -0.04 3.93 3.96 3idnB1 GLY 26 H 0.00 0.13 0.17 -0.55 8.43 8.19 3idnB1 GLY 26 HA2 0.05 0.05 0.35 -0.51 4.01 3.95 3idnB1 GLY 26 HA3 0.09 0.27 0.75 -0.51 4.01 4.61 3idnB1 PHE 27 H -0.09 0.26 -0.19 -0.55 8.34 7.78 3idnB1 PHE 27 HA 0.04 0.09 0.45 -0.75 4.62 4.45 3idnB1 PHE 27 HB2 0.02 -0.04 0.08 -0.04 3.15 3.18 3idnB1 PHE 27 HB3 -0.10 0.14 -0.22 -0.04 3.06 2.83 3idnB1 PHE 27 HD2 -0.13 0.06 -0.37 -0.04 7.28 6.80 3idnB1 PHE 27 HE2 -0.48 0.00 -0.25 -0.04 7.38 6.61 3idnB1 PHE 27 HZ -1.03 0.00 -0.21 -0.04 7.32 6.04 3idnB1 SER 28 H 0.28 0.21 0.18 -0.55 8.46 8.58 3idnB1 SER 28 HA 0.15 0.29 0.94 -0.75 4.49 5.12 3idnB1 SER 28 HB2 0.09 0.11 -0.07 -0.04 3.95 4.04 3idnB1 SER 28 HB3 0.13 -0.05 0.05 -0.04 3.93 4.01 3idnB1 LEU 29 H 0.24 0.28 0.10 -0.55 8.37 8.44 3idnB1 LEU 29 HA 0.17 0.17 0.54 -0.75 4.35 4.49 3idnB1 LEU 29 HB2 0.35 0.01 0.02 -0.04 1.64 1.99 3idnB1 LEU 29 HB3 0.16 -0.02 0.07 -0.04 1.64 1.81 3idnB1 LEU 29 HG 0.09 0.03 -0.11 -0.04 1.64 1.60 3idnB1 LEU 29 HD13 0.05 0.02 -0.21 -0.04 0.93 0.75 3idnB1 LEU 29 HD23 0.15 0.01 -0.16 -0.04 0.89 0.84 3idnB1 SER 30 H 0.14 -0.07 -0.88 -0.55 8.46 7.10 3idnB1 SER 30 HA 0.09 0.25 0.74 -0.75 4.49 4.81 3idnB1 SER 30 HB2 0.07 0.04 0.08 -0.04 3.95 4.10 3idnB1 SER 30 HB3 0.08 -0.02 -0.06 -0.04 3.93 3.89 3idnB1 ASP 31 H 0.14 0.32 -0.09 -0.55 8.40 8.22 3idnB1 ASP 31 HA 0.13 0.07 0.57 -0.75 4.63 4.65 3idnB1 ASP 31 HB2 0.14 0.09 0.16 -0.04 2.71 3.07 3idnB1 ASP 31 HB3 0.13 0.05 0.06 -0.04 2.70 2.90 3idnB1 PHE 32 H 0.23 0.11 0.15 -0.55 8.34 8.28 3idnB1 PHE 32 HA 0.03 0.01 0.31 -0.75 4.62 4.21 3idnB1 PHE 32 HB2 0.03 0.03 0.13 -0.04 3.15 3.29 3idnB1 PHE 32 HB3 0.02 0.00 0.12 -0.04 3.06 3.16 3idnB1 PHE 32 HD2 0.01 0.01 -0.06 -0.04 7.28 7.21 3idnB1 PHE 32 HE2 -0.01 0.00 -0.03 -0.04 7.38 7.30 3idnB1 PHE 32 HZ -0.02 0.00 -0.02 -0.04 7.32 7.25 3idnB1 GLY 33 H -0.55 0.08 0.18 -0.55 8.43 7.60 3idnB1 GLY 33 HA2 -0.44 -0.04 0.37 -0.51 4.01 3.39 3idnB1 GLY 33 HA3 -0.65 0.05 0.40 -0.51 4.01 3.30 3idnB1 VAL 34 H -0.09 0.32 -0.38 -0.55 8.24 7.55 3idnB1 VAL 34 HA -0.20 0.24 0.49 -0.75 4.13 3.91 3idnB1 VAL 34 HB -0.00 -0.04 0.07 -0.04 2.12 2.11 3idnB1 VAL 34 HG13 -0.35 0.01 -0.10 -0.04 0.97 0.49 3idnB1 VAL 34 HG23 0.01 -0.00 -0.07 -0.04 0.95 0.84 3idnB1 GLY 35 H -0.38 0.59 0.32 -0.55 8.43 8.42 3idnB1 GLY 35 HA2 -0.21 0.18 1.20 -0.51 4.01 4.67 3idnB1 GLY 35 HA3 -0.21 0.02 0.41 -0.51 4.01 3.71 3idnB1 VAL 35 H -0.34 0.63 0.34 -0.55 8.24 8.32 3idnB1 VAL 35 HA -0.35 0.33 0.97 -0.75 4.13 4.32 3idnB1 VAL 35 HB -0.14 -0.03 0.09 -0.04 2.12 2.00 3idnB1 VAL 35 HG13 -0.26 -0.00 -0.14 -0.04 0.97 0.53 3idnB1 VAL 35 HG23 -0.21 -0.02 -0.26 -0.04 0.95 0.42 3idnB1 GLY 35 H -0.38 0.59 0.32 -0.55 8.43 8.42 3idnB1 GLY 35 HA2 -0.21 0.18 1.20 -0.51 4.01 4.67 3idnB1 GLY 35 HA3 -0.21 0.02 0.41 -0.51 4.01 3.71 3idnB1 TRP 36 H -0.17 0.63 0.42 -0.55 7.97 8.30 3idnB1 TRP 36 HA -0.11 0.32 1.13 -0.75 4.62 5.21 3idnB1 TRP 36 HB2 -0.20 -0.10 0.09 -0.04 3.23 2.99 3idnB1 TRP 36 HB3 -0.03 0.05 -0.06 -0.04 3.23 3.15 3idnB1 TRP 36 HD1 -0.13 -0.02 -0.27 -0.04 7.22 6.76 3idnB1 TRP 36 HE1 -0.02 -0.01 -0.39 -0.04 10.20 9.73 3idnB1 TRP 36 HE3 0.11 0.10 -0.26 -0.04 7.59 7.51 3idnB1 TRP 36 HZ2 0.02 0.11 -0.25 -0.04 7.44 7.28 3idnB1 TRP 36 HZ3 0.08 0.02 -0.32 -0.04 7.13 6.87 3idnB1 TRP 36 HH2 0.02 0.02 -0.40 -0.04 7.19 6.79 3idnB1 ILE 37 H 0.24 0.83 0.39 -0.55 8.25 9.16 3idnB1 ILE 37 HA 0.10 0.15 1.00 -0.75 4.18 4.68 3idnB1 ILE 37 HB 0.33 -0.01 -0.03 -0.04 1.89 2.13 3idnB1 ILE 37 HG12 0.21 0.00 -0.18 -0.04 1.49 1.49 3idnB1 ILE 37 HG13 0.09 0.01 -0.22 -0.04 1.21 1.04 3idnB1 ILE 37 HG23 0.37 0.02 -0.21 -0.04 0.93 1.08 3idnB1 ILE 37 HD13 -0.47 -0.04 -0.42 -0.04 0.88 -0.09 3idnB1 ARG 38 H 0.11 0.65 0.36 -0.55 8.46 9.03 3idnB1 ARG 38 HA -0.10 0.27 1.16 -0.75 4.34 4.91 3idnB1 ARG 38 HB2 -1.05 0.05 -0.05 -0.04 1.90 0.81 3idnB1 ARG 38 HB3 -0.26 -0.08 -0.08 -0.04 1.80 1.34 3idnB1 ARG 38 HG2 -0.05 -0.06 -0.30 -0.04 1.67 1.22 3idnB1 ARG 38 HG3 -0.22 0.04 -0.24 -0.04 1.67 1.21 3idnB1 ARG 38 HD2 -0.01 -0.04 -0.11 -0.04 3.22 3.01 3idnB1 ARG 38 HD3 -0.01 -0.02 -0.11 -0.04 3.22 3.05 3idnB1 GLN 39 H -0.14 0.49 0.19 -0.55 8.47 8.46 3idnB1 GLN 39 HA 0.07 0.30 0.77 -0.75 4.36 4.74 3idnB1 GLN 39 HB2 0.32 -0.05 -0.24 -0.04 2.15 2.14 3idnB1 GLN 39 HB3 0.23 -0.08 0.08 -0.04 2.02 2.22 3idnB1 GLN 39 HG2 0.11 -0.07 -0.19 -0.04 2.40 2.20 3idnB1 GLN 39 HG3 0.10 0.25 -0.23 -0.04 2.39 2.46 3idnB1 GLN 39 HE21 0.16 -0.03 -0.07 -0.04 6.97 6.99 3idnB1 GLN 39 HE22 0.41 -0.03 -0.07 -0.04 7.69 7.95 3idnB1 PRO 40 HA 0.01 0.19 0.66 -0.51 4.44 4.78 3idnB1 PRO 40 HB2 0.03 -0.04 -0.00 -0.04 2.28 2.23 3idnB1 PRO 40 HB3 0.03 0.17 0.16 -0.04 2.02 2.34 3idnB1 PRO 40 HG2 0.02 -0.03 0.05 -0.04 2.03 2.03 3idnB1 PRO 40 HG3 0.00 0.11 0.03 -0.04 2.03 2.13 3idnB1 PRO 40 HD2 0.04 0.16 0.11 -0.04 3.68 3.95 3idnB1 PRO 40 HD3 0.01 0.09 -0.01 -0.04 3.65 3.69 3idnB1 PRO 41 HA 0.05 -0.00 0.44 -0.51 4.44 4.42 3idnB1 PRO 41 HB2 0.06 0.03 0.03 -0.04 2.28 2.36 3idnB1 PRO 41 HB3 0.06 0.00 0.11 -0.04 2.02 2.15 3idnB1 PRO 41 HG2 0.06 0.02 0.11 -0.04 2.03 2.18 3idnB1 PRO 41 HG3 0.09 0.01 0.06 -0.04 2.03 2.15 3idnB1 PRO 41 HD2 0.05 0.24 0.21 -0.04 3.68 4.14 3idnB1 PRO 41 HD3 0.05 0.07 0.11 -0.04 3.65 3.84 3idnB1 GLY 42 H 0.05 0.10 0.18 -0.55 8.43 8.22 3idnB1 GLY 42 HA2 0.04 -0.04 0.37 -0.51 4.01 3.87 3idnB1 GLY 42 HA3 0.04 0.04 0.40 -0.51 4.01 3.98 3idnB1 LYS 43 H 0.04 0.57 -0.53 -0.55 8.42 7.95 3idnB1 LYS 43 HA 0.03 0.13 0.88 -0.75 4.32 4.61 3idnB1 LYS 43 HB2 0.04 0.13 0.03 -0.04 1.87 2.02 3idnB1 LYS 43 HB3 0.04 -0.18 0.17 -0.04 1.79 1.77 3idnB1 LYS 43 HG2 0.03 -0.01 -0.18 -0.04 1.46 1.27 3idnB1 LYS 43 HG3 0.03 0.09 -0.13 -0.04 1.46 1.41 3idnB1 LYS 43 HD2 0.03 -0.03 0.03 -0.04 1.69 1.67 3idnB1 LYS 43 HD3 0.03 -0.05 -0.00 -0.04 1.68 1.61 3idnB1 LYS 43 HE2 0.03 0.05 0.02 -0.04 2.99 3.04 3idnB1 LYS 43 HE3 0.03 -0.06 0.01 -0.04 2.99 2.92 3idnB1 ALA 44 H 0.04 0.04 0.13 -0.55 8.40 8.06 3idnB1 ALA 44 HA 0.04 0.08 0.54 -0.75 4.34 4.25 3idnB1 ALA 44 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 3idnB1 LEU 45 H 0.06 0.04 0.16 -0.55 8.37 8.08 3idnB1 LEU 45 HA 0.14 0.27 0.63 -0.75 4.35 4.64 3idnB1 LEU 45 HB2 0.11 -0.07 0.09 -0.04 1.64 1.73 3idnB1 LEU 45 HB3 0.21 -0.01 -0.04 -0.04 1.64 1.75 3idnB1 LEU 45 HG 0.01 -0.02 0.02 -0.04 1.64 1.61 3idnB1 LEU 45 HD13 -0.05 -0.01 -0.03 -0.04 0.93 0.79 3idnB1 LEU 45 HD23 0.08 0.02 -0.11 -0.04 0.89 0.84 3idnB1 GLU 46 H 0.16 0.69 0.35 -0.55 8.60 9.24 3idnB1 GLU 46 HA 0.16 0.11 0.95 -0.75 4.29 4.76 3idnB1 GLU 46 HB2 0.09 0.05 -0.10 -0.04 2.09 2.08 3idnB1 GLU 46 HB3 0.07 0.01 0.08 -0.04 1.99 2.11 3idnB1 GLU 46 HG2 0.12 0.08 -0.35 -0.04 2.34 2.15 3idnB1 GLU 46 HG3 0.13 -0.05 0.03 -0.04 2.34 2.41 3idnB1 TRP 47 H 0.35 0.13 0.12 -0.55 7.97 8.02 3idnB1 TRP 47 HA 0.09 0.08 0.60 -0.75 4.62 4.65 3idnB1 TRP 47 HB2 0.06 0.01 0.07 -0.04 3.23 3.32 3idnB1 TRP 47 HB3 0.06 -0.02 0.07 -0.04 3.23 3.30 3idnB1 TRP 47 HD1 0.01 0.00 -0.07 -0.04 7.22 7.12 3idnB1 TRP 47 HE1 -0.06 0.01 -0.15 -0.04 10.20 9.96 3idnB1 TRP 47 HE3 0.05 -0.04 -0.29 -0.04 7.59 7.28 3idnB1 TRP 47 HZ2 -0.04 0.00 -0.26 -0.04 7.44 7.10 3idnB1 TRP 47 HZ3 0.05 0.02 -0.60 -0.04 7.13 6.57 3idnB1 TRP 47 HH2 -0.00 -0.03 -0.39 -0.04 7.19 6.73 3idnB1 LEU 48 H -0.58 0.55 0.44 -0.55 8.37 8.23 3idnB1 LEU 48 HA -0.13 0.16 1.07 -0.75 4.35 4.69 3idnB1 LEU 48 HB2 -0.10 0.04 0.05 -0.04 1.64 1.59 3idnB1 LEU 48 HB3 -0.08 -0.03 -0.07 -0.04 1.64 1.42 3idnB1 LEU 48 HG 0.02 0.04 -0.17 -0.04 1.64 1.49 3idnB1 LEU 48 HD13 0.15 -0.01 -0.23 -0.04 0.93 0.80 3idnB1 LEU 48 HD23 0.03 0.03 -0.19 -0.04 0.89 0.72 3idnB1 ALA 49 H -0.92 0.34 0.39 -0.55 8.40 7.67 3idnB1 ALA 49 HA -1.05 0.14 0.53 -0.75 4.34 3.21 3idnB1 ALA 49 HB3 -0.23 0.04 0.02 -0.04 1.41 1.20 3idnB1 ILE 50 H -0.26 0.57 0.39 -0.55 8.25 8.40 3idnB1 ILE 50 HA -0.18 0.21 0.89 -0.75 4.18 4.35 3idnB1 ILE 50 HB 0.16 -0.00 -0.18 -0.04 1.89 1.83 3idnB1 ILE 50 HG12 -0.72 0.01 -0.24 -0.04 1.49 0.49 3idnB1 ILE 50 HG13 -0.32 0.05 -0.38 -0.04 1.21 0.52 3idnB1 ILE 50 HG23 0.26 -0.01 -0.15 -0.04 0.93 1.00 3idnB1 ILE 50 HD13 -0.21 -0.01 -0.18 -0.04 0.88 0.44 3idnB1 ILE 51 H -0.27 0.61 0.35 -0.55 8.25 8.39 3idnB1 ILE 51 HA -0.11 0.30 0.96 -0.75 4.18 4.58 3idnB1 ILE 51 HB -0.05 -0.02 -0.14 -0.04 1.89 1.64 3idnB1 ILE 51 HG12 0.01 0.09 -0.16 -0.04 1.49 1.39 3idnB1 ILE 51 HG13 0.01 0.14 -0.05 -0.04 1.21 1.28 3idnB1 ILE 51 HG23 -0.03 0.02 -0.06 -0.04 0.93 0.82 3idnB1 ILE 51 HD13 0.04 -0.00 -0.19 -0.04 0.88 0.69 3idnB1 TYR 52 H 0.13 0.48 0.22 -0.55 8.29 8.57 3idnB1 TYR 52 HA -0.08 0.36 1.12 -0.75 4.56 5.21 3idnB1 TYR 52 HB2 -0.05 -0.19 0.06 -0.04 3.06 2.84 3idnB1 TYR 52 HB3 -0.10 -0.01 0.08 -0.04 2.98 2.91 3idnB1 TYR 52 HD2 -0.09 0.17 -0.20 -0.04 7.15 6.99 3idnB1 TYR 52 HE2 -0.05 0.04 -0.18 -0.04 6.85 6.62 3idnB1 SER 53 H 0.06 0.53 0.21 -0.55 8.46 8.72 3idnB1 SER 53 HA 0.06 0.17 0.45 -0.75 4.49 4.43 3idnB1 SER 53 HB2 0.07 0.21 -0.42 -0.04 3.95 3.77 3idnB1 SER 53 HB3 0.03 0.04 0.07 -0.04 3.93 4.03 3idnB1 ASP 54 H 0.05 0.05 -0.22 -0.55 8.40 7.73 3idnB1 ASP 54 HA 0.05 0.16 0.53 -0.75 4.63 4.61 3idnB1 ASP 54 HB2 0.02 0.04 0.14 -0.04 2.71 2.88 3idnB1 ASP 54 HB3 0.00 -0.04 0.07 -0.04 2.70 2.69 3idnB1 ASP 55 H 0.08 0.42 -0.75 -0.55 8.40 7.60 3idnB1 ASP 55 HA 0.07 0.16 0.28 -0.75 4.63 4.38 3idnB1 ASP 55 HB2 0.05 0.00 -0.23 -0.04 2.71 2.49 3idnB1 ASP 55 HB3 0.05 0.12 0.17 -0.04 2.70 3.00 3idnB1 ASP 56 H 0.11 -0.07 -0.22 -0.55 8.40 7.68 3idnB1 ASP 56 HA 0.06 0.10 0.52 -0.75 4.63 4.55 3idnB1 ASP 56 HB2 -0.01 0.02 0.02 -0.04 2.71 2.70 3idnB1 ASP 56 HB3 0.09 -0.10 0.04 -0.04 2.70 2.68 3idnB1 LYS 57 H 0.06 0.20 0.24 -0.55 8.42 8.37 3idnB1 LYS 57 HA -0.03 0.27 1.07 -0.75 4.32 4.88 3idnB1 LYS 57 HB2 0.02 -0.04 0.11 -0.04 1.87 1.92 3idnB1 LYS 57 HB3 -0.31 0.00 0.05 -0.04 1.79 1.49 3idnB1 LYS 57 HG2 -0.03 -0.01 -0.04 -0.04 1.46 1.34 3idnB1 LYS 57 HG3 0.03 0.03 -0.46 -0.04 1.46 1.02 3idnB1 LYS 57 HD2 0.08 -0.05 0.06 -0.04 1.69 1.74 3idnB1 LYS 57 HD3 0.12 0.03 0.09 -0.04 1.68 1.87 3idnB1 LYS 57 HE2 0.06 0.05 0.10 -0.04 2.99 3.15 3idnB1 LYS 57 HE3 0.05 0.07 0.02 -0.04 2.99 3.09 3idnB1 ARG 58 H -0.20 0.55 0.35 -0.55 8.46 8.61 3idnB1 ARG 58 HA 0.05 0.14 0.86 -0.75 4.34 4.64 3idnB1 ARG 58 HB2 0.31 -0.05 0.00 -0.04 1.90 2.13 3idnB1 ARG 58 HB3 0.28 0.03 -0.00 -0.04 1.80 2.06 3idnB1 ARG 58 HG2 0.17 -0.10 -0.67 -0.04 1.67 1.03 3idnB1 ARG 58 HG3 0.19 -0.02 -0.16 -0.04 1.67 1.64 3idnB1 ARG 58 HD2 0.10 -0.04 -0.00 -0.04 3.22 3.24 3idnB1 ARG 58 HD3 0.11 0.12 0.21 -0.04 3.22 3.62 3idnB1 TYR 59 H 0.27 0.21 0.16 -0.55 8.29 8.37 3idnB1 TYR 59 HA -0.05 0.23 1.15 -0.75 4.56 5.14 3idnB1 TYR 59 HB2 0.06 -0.04 -0.02 -0.04 3.06 3.02 3idnB1 TYR 59 HB3 0.01 0.08 0.03 -0.04 2.98 3.05 3idnB1 TYR 59 HD2 -0.01 -0.01 -0.09 -0.04 7.15 7.00 3idnB1 TYR 59 HE2 -0.01 -0.07 -0.19 -0.04 6.85 6.54 3idnB1 SER 60 H 0.11 0.66 0.25 -0.55 8.46 8.93 3idnB1 SER 60 HA 0.46 0.08 0.44 -0.75 4.49 4.71 3idnB1 SER 60 HB2 0.27 0.24 0.17 -0.04 3.95 4.59 3idnB1 SER 60 HB3 0.10 0.08 0.26 -0.04 3.93 4.33 3idnB1 PRO 61 HA 0.10 0.10 0.49 -0.51 4.44 4.62 3idnB1 PRO 61 HB2 0.08 0.00 0.09 -0.04 2.28 2.41 3idnB1 PRO 61 HB3 0.07 0.04 0.12 -0.04 2.02 2.20 3idnB1 PRO 61 HG2 0.09 0.03 0.11 -0.04 2.03 2.21 3idnB1 PRO 61 HG3 0.12 0.09 0.13 -0.04 2.03 2.33 3idnB1 PRO 61 HD2 0.16 0.05 0.25 -0.04 3.68 4.10 3idnB1 PRO 61 HD3 0.25 0.21 0.30 -0.04 3.65 4.38 3idnB1 SER 62 H 0.10 0.13 -0.14 -0.55 8.46 8.01 3idnB1 SER 62 HA 0.04 0.10 0.42 -0.75 4.49 4.30 3idnB1 SER 62 HB2 0.05 0.02 0.08 -0.04 3.95 4.06 3idnB1 SER 62 HB3 0.08 -0.03 0.10 -0.04 3.93 4.03 3idnB1 LEU 63 H 0.07 0.18 -0.42 -0.55 8.37 7.65 3idnB1 LEU 63 HA 0.01 0.23 0.91 -0.75 4.35 4.75 3idnB1 LEU 63 HB2 0.05 0.00 0.02 -0.04 1.64 1.67 3idnB1 LEU 63 HB3 0.01 -0.01 0.03 -0.04 1.64 1.62 3idnB1 LEU 63 HG 0.02 0.03 -0.05 -0.04 1.64 1.60 3idnB1 LEU 63 HD13 0.03 -0.02 -0.27 -0.04 0.93 0.63 3idnB1 LEU 63 HD23 0.05 -0.00 -0.08 -0.04 0.89 0.82 3idnB1 ASN 64 H 0.04 0.28 -0.16 -0.55 8.53 8.14 3idnB1 ASN 64 HA -0.11 0.01 0.32 -0.75 4.76 4.23 3idnB1 ASN 64 HB2 0.06 0.06 0.10 -0.04 2.88 3.05 3idnB1 ASN 64 HB3 -0.00 -0.01 0.12 -0.04 2.79 2.85 3idnB1 ASN 64 HD21 -0.04 -0.02 -0.08 -0.04 7.03 6.86 3idnB1 ASN 64 HD22 -0.03 -0.02 -0.09 -0.04 7.74 7.57 3idnB1 THR 65 H -0.04 0.11 -0.20 -0.55 8.28 7.60 3idnB1 THR 65 HA -0.09 0.07 0.38 -0.75 4.39 3.99 3idnB1 THR 65 HB -0.04 -0.00 0.05 -0.04 4.32 4.29 3idnB1 THR 65 HG23 -0.03 -0.01 0.02 -0.04 1.22 1.17 3idnB1 ARG 66 H -0.07 0.45 -0.27 -0.55 8.46 8.02 3idnB1 ARG 66 HA -0.07 0.13 0.84 -0.75 4.34 4.48 3idnB1 ARG 66 HB2 -0.04 0.04 0.06 -0.04 1.90 1.92 3idnB1 ARG 66 HB3 -0.05 0.04 0.15 -0.04 1.80 1.91 3idnB1 ARG 66 HG2 -0.04 0.01 -0.12 -0.04 1.67 1.48 3idnB1 ARG 66 HG3 -0.03 -0.14 -0.15 -0.04 1.67 1.30 3idnB1 ARG 66 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.10 3idnB1 ARG 66 HD3 -0.01 -0.03 0.01 -0.04 3.22 3.14 3idnB1 LEU 67 H -0.17 0.37 -0.08 -0.55 8.37 7.94 3idnB1 LEU 67 HA -0.11 0.42 1.21 -0.75 4.35 5.12 3idnB1 LEU 67 HB2 -0.13 -0.01 -0.01 -0.04 1.64 1.45 3idnB1 LEU 67 HB3 0.05 -0.07 -0.11 -0.04 1.64 1.46 3idnB1 LEU 67 HG -0.04 0.08 -0.14 -0.04 1.64 1.49 3idnB1 LEU 67 HD13 0.04 -0.04 -0.11 -0.04 0.93 0.77 3idnB1 LEU 67 HD23 -0.07 0.01 -0.17 -0.04 0.89 0.62 3idnB1 THR 68 H -0.05 0.46 0.30 -0.55 8.28 8.44 3idnB1 THR 68 HA 0.04 0.14 0.78 -0.75 4.39 4.60 3idnB1 THR 68 HB -0.02 -0.08 0.09 -0.04 4.32 4.26 3idnB1 THR 68 HG23 0.04 -0.00 -0.09 -0.04 1.22 1.13 3idnB1 ILE 69 H 0.35 0.23 0.15 -0.55 8.25 8.43 3idnB1 ILE 69 HA 0.05 0.37 1.18 -0.75 4.18 5.03 3idnB1 ILE 69 HB 0.04 -0.05 -0.08 -0.04 1.89 1.76 3idnB1 ILE 69 HG12 0.10 0.00 -0.16 -0.04 1.49 1.39 3idnB1 ILE 69 HG13 0.19 0.12 -0.02 -0.04 1.21 1.45 3idnB1 ILE 69 HG23 -0.13 -0.00 -0.08 -0.04 0.93 0.67 3idnB1 ILE 69 HD13 0.13 -0.02 -0.27 -0.04 0.88 0.68 3idnB1 THR 70 H 0.09 0.67 0.38 -0.55 8.28 8.87 3idnB1 THR 70 HA 0.06 0.17 0.81 -0.75 4.39 4.68 3idnB1 THR 70 HB 0.05 0.05 -0.22 -0.04 4.32 4.15 3idnB1 THR 70 HG23 0.05 0.01 -0.17 -0.04 1.22 1.06 3idnB1 LYS 71 H 0.06 0.24 0.22 -0.55 8.42 8.39 3idnB1 LYS 71 HA 0.11 0.25 1.18 -0.75 4.32 5.10 3idnB1 LYS 71 HB2 0.12 0.02 0.05 -0.04 1.87 2.02 3idnB1 LYS 71 HB3 0.09 0.03 -0.12 -0.04 1.79 1.75 3idnB1 LYS 71 HG2 0.06 0.00 0.07 -0.04 1.46 1.55 3idnB1 LYS 71 HG3 0.07 -0.13 -0.12 -0.04 1.46 1.24 3idnB1 LYS 71 HD2 0.09 -0.04 -0.07 -0.04 1.69 1.63 3idnB1 LYS 71 HD3 0.06 0.08 -0.09 -0.04 1.68 1.69 3idnB1 LYS 71 HE2 0.07 -0.17 0.02 -0.04 2.99 2.86 3idnB1 LYS 71 HE3 0.07 0.21 0.14 -0.04 2.99 3.37 3idnB1 ASP 72 H 0.07 0.83 0.18 -0.55 8.40 8.93 3idnB1 ASP 72 HA 0.03 0.17 0.85 -0.75 4.63 4.93 3idnB1 ASP 72 HB2 0.02 0.09 -0.05 -0.04 2.71 2.72 3idnB1 ASP 72 HB3 -0.00 -0.01 0.16 -0.04 2.70 2.80 3idnB1 THR 73 H 0.05 0.28 -0.01 -0.55 8.28 8.04 3idnB1 THR 73 HA 0.09 0.04 0.39 -0.75 4.39 4.16 3idnB1 THR 73 HB 0.04 0.00 0.06 -0.04 4.32 4.38 3idnB1 THR 73 HG23 0.07 -0.01 -0.16 -0.04 1.22 1.08 3idnB1 SER 74 H 0.01 0.10 -0.12 -0.55 8.46 7.90 3idnB1 SER 74 HA -0.01 0.12 0.48 -0.75 4.49 4.32 3idnB1 SER 74 HB2 -0.01 -0.01 0.02 -0.04 3.95 3.91 3idnB1 SER 74 HB3 -0.01 0.06 0.04 -0.04 3.93 3.98 3idnB1 LYS 75 H -0.05 0.12 -0.34 -0.55 8.42 7.60 3idnB1 LYS 75 HA -0.09 0.21 0.79 -0.75 4.32 4.48 3idnB1 LYS 75 HB2 -0.06 -0.03 0.03 -0.04 1.87 1.77 3idnB1 LYS 75 HB3 -0.08 0.04 0.05 -0.04 1.79 1.76 3idnB1 LYS 75 HG2 -0.04 0.06 -0.04 -0.04 1.46 1.40 3idnB1 LYS 75 HG3 -0.03 -0.10 -0.14 -0.04 1.46 1.15 3idnB1 LYS 75 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 3idnB1 LYS 75 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 3idnB1 LYS 75 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.92 3idnB1 LYS 75 HE3 -0.02 -0.01 -0.03 -0.04 2.99 2.88 3idnB1 ASN 76 H -0.14 0.16 -0.29 -0.55 8.53 7.71 3idnB1 ASN 76 HA -0.51 -0.08 0.36 -0.75 4.76 3.78 3idnB1 ASN 76 HB2 -0.48 0.20 0.09 -0.04 2.88 2.65 3idnB1 ASN 76 HB3 -1.29 0.03 0.30 -0.04 2.79 1.79 3idnB1 ASN 76 HD21 -0.11 -0.07 0.00 -0.04 7.03 6.81 3idnB1 ASN 76 HD22 -0.19 0.05 -0.03 -0.04 7.74 7.52 3idnB1 GLN 77 H -0.13 0.32 0.07 -0.55 8.47 8.18 3idnB1 GLN 77 HA -0.15 0.44 0.98 -0.75 4.36 4.88 3idnB1 GLN 77 HB2 -0.03 -0.15 -0.08 -0.04 2.15 1.85 3idnB1 GLN 77 HB3 0.02 -0.00 -0.05 -0.04 2.02 1.94 3idnB1 GLN 77 HG2 -0.13 0.06 -0.04 -0.04 2.40 2.25 3idnB1 GLN 77 HG3 -0.17 0.18 -0.59 -0.04 2.39 1.77 3idnB1 GLN 77 HE21 -0.03 -0.04 -0.07 -0.04 6.97 6.79 3idnB1 GLN 77 HE22 -0.06 0.05 -0.05 -0.04 7.69 7.58 3idnB1 VAL 78 H 0.19 0.62 0.35 -0.55 8.24 8.85 3idnB1 VAL 78 HA 0.18 0.18 1.02 -0.75 4.13 4.76 3idnB1 VAL 78 HB 0.18 -0.04 0.07 -0.04 2.12 2.29 3idnB1 VAL 78 HG13 0.30 0.03 -0.17 -0.04 0.97 1.08 3idnB1 VAL 78 HG23 0.22 -0.02 -0.18 -0.04 0.95 0.93 3idnB1 VAL 79 H 0.16 0.65 0.29 -0.55 8.24 8.79 3idnB1 VAL 79 HA 0.19 0.34 1.19 -0.75 4.13 5.10 3idnB1 VAL 79 HB 0.05 -0.07 -0.00 -0.04 2.12 2.06 3idnB1 VAL 79 HG13 -0.02 0.02 -0.22 -0.04 0.97 0.71 3idnB1 VAL 79 HG23 0.06 -0.02 -0.22 -0.04 0.95 0.73 3idnB1 LEU 80 H -0.21 0.68 0.34 -0.55 8.37 8.64 3idnB1 LEU 80 HA -0.18 0.27 1.09 -0.75 4.35 4.77 3idnB1 LEU 80 HB2 -1.45 -0.04 -0.09 -0.04 1.64 0.01 3idnB1 LEU 80 HB3 -1.32 -0.04 0.09 -0.04 1.64 0.33 3idnB1 LEU 80 HG -0.39 0.08 -0.33 -0.04 1.64 0.96 3idnB1 LEU 80 HD13 -0.17 0.02 -0.15 -0.04 0.93 0.59 3idnB1 LEU 80 HD23 -0.61 -0.02 -0.17 -0.04 0.89 0.05 3idnB1 VAL 81 H -0.12 0.77 0.35 -0.55 8.24 8.69 3idnB1 VAL 81 HA -0.17 0.28 1.17 -0.75 4.13 4.65 3idnB1 VAL 81 HB -0.07 -0.03 0.13 -0.04 2.12 2.11 3idnB1 VAL 81 HG13 -0.08 -0.00 -0.22 -0.04 0.97 0.63 3idnB1 VAL 81 HG23 -0.06 -0.02 -0.17 -0.04 0.95 0.67 3idnB1 MET 82 H -0.17 0.84 0.35 -0.55 8.47 8.95 3idnB1 MET 82 HA -0.11 0.44 1.06 -0.75 4.52 5.17 3idnB1 MET 82 HB2 -0.16 -0.06 -0.09 -0.04 2.15 1.80 3idnB1 MET 82 HB3 -0.18 -0.06 0.12 -0.04 2.03 1.87 3idnB1 MET 82 HG2 -0.07 0.09 -0.33 -0.04 2.63 2.28 3idnB1 MET 82 HG3 -0.06 0.02 -0.07 -0.04 2.56 2.41 3idnB1 MET 82 HE3 0.07 -0.01 -0.11 -0.04 2.10 2.00 3idnB1 THR 82 H -0.07 0.61 0.29 -0.55 8.28 8.55 3idnB1 THR 82 HA -0.06 0.05 0.81 -0.75 4.39 4.44 3idnB1 THR 82 HB -0.04 -0.07 0.08 -0.04 4.32 4.24 3idnB1 THR 82 HG23 -0.06 0.01 -0.09 -0.04 1.22 1.05 3idnB1 ARG 82 H -0.04 0.12 -0.00 -0.55 8.46 7.98 3idnB1 ARG 82 HA -0.03 0.10 0.24 -0.75 4.34 3.90 3idnB1 ARG 82 HB2 -0.03 0.05 0.00 -0.04 1.90 1.89 3idnB1 ARG 82 HB3 -0.02 -0.04 0.13 -0.04 1.80 1.82 3idnB1 ARG 82 HG2 -0.03 -0.07 -0.10 -0.04 1.67 1.42 3idnB1 ARG 82 HG3 -0.03 -0.03 -0.02 -0.04 1.67 1.55 3idnB1 ARG 82 HD2 -0.02 0.02 0.12 -0.04 3.22 3.30 3idnB1 ARG 82 HD3 -0.03 0.06 0.09 -0.04 3.22 3.30 3idnB1 VAL 82 H -0.04 0.53 -0.16 -0.55 8.24 8.02 3idnB1 VAL 82 HA -0.02 0.12 0.42 -0.75 4.13 3.90 3idnB1 VAL 82 HB -0.01 -0.00 -0.08 -0.04 2.12 1.98 3idnB1 VAL 82 HG13 -0.06 0.04 -0.19 -0.04 0.97 0.72 3idnB1 VAL 82 HG23 -0.03 -0.01 -0.40 -0.04 0.95 0.47 3idnB1 SER 83 H 0.00 0.22 0.17 -0.55 8.46 8.31 3idnB1 SER 83 HA -0.01 0.13 0.72 -0.75 4.49 4.57 3idnB1 SER 83 HB2 -0.01 0.03 0.14 -0.04 3.95 4.07 3idnB1 SER 83 HB3 -0.01 0.12 -0.11 -0.04 3.93 3.88 3idnB1 PRO 84 HA 0.00 0.20 0.50 -0.51 4.44 4.64 3idnB1 PRO 84 HB2 -0.01 -0.02 0.10 -0.04 2.28 2.30 3idnB1 PRO 84 HB3 -0.03 0.11 0.14 -0.04 2.02 2.21 3idnB1 PRO 84 HG2 -0.03 0.06 0.11 -0.04 2.03 2.13 3idnB1 PRO 84 HG3 -0.04 0.09 0.08 -0.04 2.03 2.12 3idnB1 PRO 84 HD2 -0.01 0.09 0.21 -0.04 3.68 3.92 3idnB1 PRO 84 HD3 -0.02 0.10 0.21 -0.04 3.65 3.90 3idnB1 VAL 85 H 0.01 0.08 -0.21 -0.55 8.24 7.56 3idnB1 VAL 85 HA 0.02 0.12 0.42 -0.75 4.13 3.94 3idnB1 VAL 85 HB 0.02 0.04 0.10 -0.04 2.12 2.24 3idnB1 VAL 85 HG13 0.01 -0.01 0.04 -0.04 0.97 0.97 3idnB1 VAL 85 HG23 0.02 -0.01 -0.10 -0.04 0.95 0.82 3idnB1 ASP 86 H 0.04 0.45 -0.52 -0.55 8.40 7.82 3idnB1 ASP 86 HA 0.09 0.13 0.59 -0.75 4.63 4.68 3idnB1 ASP 86 HB2 0.05 0.09 0.01 -0.04 2.71 2.82 3idnB1 ASP 86 HB3 0.13 -0.02 0.03 -0.04 2.70 2.80 3idnB1 THR 87 H 0.06 0.47 -0.14 -0.55 8.28 8.12 3idnB1 THR 87 HA 0.14 0.16 0.58 -0.75 4.39 4.51 3idnB1 THR 87 HB 0.10 -0.04 0.41 -0.04 4.32 4.76 3idnB1 THR 87 HG23 0.05 0.14 0.30 -0.04 1.22 1.67 3idnB1 ALA 88 H 0.19 0.53 0.44 -0.55 8.40 9.01 3idnB1 ALA 88 HA 0.01 0.03 0.44 -0.75 4.34 4.07 3idnB1 ALA 88 HB3 -0.21 -0.00 -0.37 -0.04 1.41 0.79 3idnB1 THR 89 H -0.08 0.62 0.21 -0.55 8.28 8.47 3idnB1 THR 89 HA -0.03 0.19 0.79 -0.75 4.39 4.58 3idnB1 THR 89 HB -0.15 0.04 0.13 -0.04 4.32 4.30 3idnB1 THR 89 HG23 -0.61 -0.02 -0.30 -0.04 1.22 0.25 3idnB1 TYR 90 H 0.11 0.74 0.31 -0.55 8.29 8.90 3idnB1 TYR 90 HA 0.07 0.19 1.00 -0.75 4.56 5.06 3idnB1 TYR 90 HB2 0.07 0.02 0.11 -0.04 3.06 3.22 3idnB1 TYR 90 HB3 0.25 -0.03 -0.07 -0.04 2.98 3.09 3idnB1 TYR 90 HD2 -0.02 0.04 -0.14 -0.04 7.15 6.99 3idnB1 TYR 90 HE2 -0.04 0.05 -0.08 -0.04 6.85 6.75 3idnB1 PHE 91 H 0.40 1.02 0.44 -0.55 8.34 9.64 3idnB1 PHE 91 HA 0.19 0.07 1.08 -0.75 4.62 5.20 3idnB1 PHE 91 HB2 0.28 -0.05 -0.01 -0.04 3.15 3.32 3idnB1 PHE 91 HB3 0.30 0.03 0.01 -0.04 3.06 3.37 3idnB1 PHE 91 HD2 0.26 0.10 -0.26 -0.04 7.28 7.34 3idnB1 PHE 91 HE2 0.10 0.11 -0.16 -0.04 7.38 7.39 3idnB1 PHE 91 HZ 0.05 -0.00 -0.09 -0.04 7.32 7.23 3idnB1 CYS 92 H -0.10 0.06 0.20 -0.55 8.50 8.12 3idnB1 CYS 92 HA -0.87 0.35 1.11 -0.75 4.58 4.42 3idnB1 CYS 92 HB2 -1.06 0.07 0.06 -0.04 2.97 2.00 3idnB1 CYS 92 HB3 -2.36 0.00 -0.04 -0.04 2.97 0.53 3idnB1 ALA 93 H -0.56 0.58 0.33 -0.55 8.40 8.20 3idnB1 ALA 93 HA -0.39 0.16 0.80 -0.75 4.34 4.16 3idnB1 ALA 93 HB3 -1.19 0.01 -0.15 -0.04 1.41 0.04 3idnB1 HIS 94 H -0.20 0.58 0.27 -0.55 8.41 8.51 3idnB1 HIS 94 HA -0.45 0.23 0.83 -0.75 4.63 4.49 3idnB1 HIS 94 HB2 -0.42 0.00 -0.01 -0.04 3.26 2.80 3idnB1 HIS 94 HB3 -0.27 -0.08 0.12 -0.04 3.20 2.92 3idnB1 HIS 94 HD2 -2.57 -0.02 -0.09 -0.04 6.97 4.25 3idnB1 HIS 94 HE1 -0.23 -0.04 -0.16 -0.04 7.75 7.28 3idnB1 ARG 95 H -0.85 0.76 0.37 -0.55 8.46 8.19 3idnB1 ARG 95 HA -0.29 0.14 1.02 -0.75 4.34 4.46 3idnB1 ARG 95 HB2 -0.26 -0.06 -0.07 -0.04 1.90 1.47 3idnB1 ARG 95 HB3 -0.33 -0.14 0.14 -0.04 1.80 1.42 3idnB1 ARG 95 HG2 -0.14 0.21 -0.04 -0.04 1.67 1.67 3idnB1 ARG 95 HG3 -0.11 0.25 0.20 -0.04 1.67 1.97 3idnB1 ARG 95 HD2 -0.04 -0.12 -0.06 -0.04 3.22 2.96 3idnB1 ARG 95 HD3 0.08 -0.07 -0.06 -0.04 3.22 3.13 3idnB1 ARG 96 H -0.19 0.19 0.14 -0.55 8.46 8.04 3idnB1 ARG 96 HA -0.17 -0.04 0.47 -0.75 4.34 3.85 3idnB1 ARG 96 HB2 -0.03 0.03 0.12 -0.04 1.90 1.98 3idnB1 ARG 96 HB3 -0.03 0.14 -0.20 -0.04 1.80 1.67 3idnB1 ARG 96 HG2 0.04 0.02 -0.00 -0.04 1.67 1.68 3idnB1 ARG 96 HG3 0.17 -0.07 -0.00 -0.04 1.67 1.72 3idnB1 ARG 96 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 3idnB1 ARG 96 HD3 0.05 -0.05 -0.03 -0.04 3.22 3.16 3idnB1 GLY 97 H -0.04 0.00 0.06 -0.55 8.43 7.91 3idnB1 GLY 97 HA2 -0.10 0.24 0.62 -0.51 4.01 4.26 3idnB1 GLY 97 HA3 -0.07 0.13 0.25 -0.51 4.01 3.81 3idnB1 PRO 98 HA 0.02 0.11 0.58 -0.51 4.44 4.64 3idnB1 PRO 98 HB2 0.13 -0.02 -0.09 -0.04 2.28 2.26 3idnB1 PRO 98 HB3 0.05 -0.04 -0.09 -0.04 2.02 1.90 3idnB1 PRO 98 HG2 0.17 0.00 0.01 -0.04 2.03 2.17 3idnB1 PRO 98 HG3 0.01 0.05 0.03 -0.04 2.03 2.08 3idnB1 PRO 98 HD2 0.19 0.06 0.07 -0.04 3.68 3.97 3idnB1 PRO 98 HD3 -0.13 0.14 0.18 -0.04 3.65 3.81 3idnB1 THR 99 H 0.02 0.47 0.33 -0.55 8.28 8.55 3idnB1 THR 99 HA 0.02 0.09 0.49 -0.75 4.39 4.23 3idnB1 THR 99 HB -0.00 -0.12 0.15 -0.04 4.32 4.30 3idnB1 THR 99 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 3idnB1 THR 100 H 0.00 0.20 0.20 -0.55 8.28 8.13 3idnB1 THR 100 HA -0.03 0.30 0.92 -0.75 4.39 4.83 3idnB1 THR 100 HB -0.04 -0.22 -0.28 -0.04 4.32 3.75 3idnB1 THR 100 HG23 0.01 0.07 -0.47 -0.04 1.22 0.78 3idnB1 LEU 100 H -0.09 0.67 0.19 -0.55 8.37 8.59 3idnB1 LEU 100 HA -0.26 0.11 0.80 -0.75 4.35 4.24 3idnB1 LEU 100 HB2 -0.25 0.03 -0.10 -0.04 1.64 1.28 3idnB1 LEU 100 HB3 -0.26 0.07 0.11 -0.04 1.64 1.51 3idnB1 LEU 100 HG -1.48 0.01 -0.17 -0.04 1.64 -0.04 3idnB1 LEU 100 HD13 -0.64 -0.02 0.04 -0.04 0.93 0.28 3idnB1 LEU 100 HD23 -0.31 0.00 -0.03 -0.04 0.89 0.51 3idnB1 PHE 100 H 0.03 0.18 0.09 -0.55 8.34 8.09 3idnB1 PHE 100 HA -0.01 0.04 0.32 -0.75 4.62 4.21 3idnB1 PHE 100 HB2 -0.02 0.24 0.18 -0.04 3.15 3.51 3idnB1 PHE 100 HB3 -0.01 0.01 0.18 -0.04 3.06 3.19 3idnB1 PHE 100 HD2 -0.01 0.02 0.01 -0.04 7.28 7.25 3idnB1 PHE 100 HE2 -0.00 0.01 -0.01 -0.04 7.38 7.34 3idnB1 PHE 100 HZ -0.00 0.01 -0.01 -0.04 7.32 7.27 3idnB1 GLY 100 H -0.01 0.00 -0.07 -0.55 8.43 7.81 3idnB1 GLY 100 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 3idnB1 GLY 100 HA3 -0.01 0.05 0.27 -0.51 4.01 3.81 3idnB1 VAL 100 H -0.02 0.52 -0.42 -0.55 8.24 7.78 3idnB1 VAL 100 HA -0.05 0.22 0.51 -0.75 4.13 4.06 3idnB1 VAL 100 HB -0.03 -0.02 0.10 -0.04 2.12 2.13 3idnB1 VAL 100 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.80 3idnB1 VAL 100 HG23 -0.03 0.06 -0.15 -0.04 0.95 0.79 3idnB1 PRO 100 HA -0.00 0.07 0.35 -0.51 4.44 4.34 3idnB1 PRO 100 HB2 -0.00 0.23 -0.09 -0.04 2.28 2.38 3idnB1 PRO 100 HB3 0.00 0.00 0.02 -0.04 2.02 2.01 3idnB1 PRO 100 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 3idnB1 PRO 100 HG3 0.00 0.03 -0.03 -0.04 2.03 1.99 3idnB1 PRO 100 HD2 0.00 0.17 -0.39 -0.04 3.68 3.42 3idnB1 PRO 100 HD3 -0.00 -0.02 -0.08 -0.04 3.65 3.51 3idnB1 ILE 100 H -0.01 0.55 0.31 -0.55 8.25 8.56 3idnB1 ILE 100 HA -0.02 0.22 0.95 -0.75 4.18 4.58 3idnB1 ILE 100 HB -0.04 -0.03 0.07 -0.04 1.89 1.85 3idnB1 ILE 100 HG12 -0.05 0.01 -0.21 -0.04 1.49 1.20 3idnB1 ILE 100 HG13 -0.03 -0.01 -0.25 -0.04 1.21 0.88 3idnB1 ILE 100 HG23 -0.06 0.04 -0.18 -0.04 0.93 0.68 3idnB1 ILE 100 HD13 -0.08 -0.01 -0.14 -0.04 0.88 0.62 3idnB1 ALA 100 H -0.02 0.65 -0.06 -0.55 8.40 8.42 3idnB1 ALA 100 HA 0.04 -0.02 0.27 -0.75 4.34 3.88 3idnB1 ALA 100 HB3 0.04 0.08 -0.06 -0.04 1.41 1.43 3idnB1 ARG 100 H -0.00 0.21 0.12 -0.55 8.46 8.23 3idnB1 ARG 100 HA 0.01 0.17 0.76 -0.75 4.34 4.52 3idnB1 ARG 100 HB2 -0.01 0.05 0.06 -0.04 1.90 1.96 3idnB1 ARG 100 HB3 0.00 0.03 0.01 -0.04 1.80 1.81 3idnB1 ARG 100 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.64 3idnB1 ARG 100 HG3 -0.01 0.03 -0.11 -0.04 1.67 1.53 3idnB1 ARG 100 HD2 -0.02 0.03 -0.05 -0.04 3.22 3.14 3idnB1 ARG 100 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.15 3idnB1 GLY 100 H -0.01 0.00 -0.07 -0.55 8.43 7.81 3idnB1 GLY 100 HA2 -0.01 0.06 0.33 -0.51 4.01 3.88 3idnB1 GLY 100 HA3 -0.01 0.05 0.27 -0.51 4.01 3.81 3idnB1 PRO 100 HA -0.00 0.07 0.35 -0.51 4.44 4.34 3idnB1 PRO 100 HB2 -0.00 0.23 -0.09 -0.04 2.28 2.38 3idnB1 PRO 100 HB3 0.00 0.00 0.02 -0.04 2.02 2.01 3idnB1 PRO 100 HG2 0.00 -0.01 0.02 -0.04 2.03 2.00 3idnB1 PRO 100 HG3 0.00 0.03 -0.03 -0.04 2.03 1.99 3idnB1 PRO 100 HD2 0.00 0.17 -0.39 -0.04 3.68 3.42 3idnB1 PRO 100 HD3 -0.00 -0.02 -0.08 -0.04 3.65 3.51 3idnB1 VAL 100 H -0.02 0.52 -0.42 -0.55 8.24 7.78 3idnB1 VAL 100 HA -0.05 0.22 0.51 -0.75 4.13 4.06 3idnB1 VAL 100 HB -0.03 -0.02 0.10 -0.04 2.12 2.13 3idnB1 VAL 100 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.80 3idnB1 VAL 100 HG23 -0.03 0.06 -0.15 -0.04 0.95 0.79 3idnB1 ASN 100 H -0.02 0.42 -0.30 -0.55 8.53 8.09 3idnB1 ASN 100 HA -0.02 0.10 0.63 -0.75 4.76 4.72 3idnB1 ASN 100 HB2 -0.01 0.12 0.20 -0.04 2.88 3.15 3idnB1 ASN 100 HB3 -0.02 -0.05 0.14 -0.04 2.79 2.82 3idnB1 ASN 100 HD21 -0.02 -0.07 -0.06 -0.04 7.03 6.84 3idnB1 ASN 100 HD22 -0.02 -0.00 0.04 -0.04 7.74 7.72 3idnB1 ALA 100 H -0.02 0.65 -0.06 -0.55 8.40 8.42 3idnB1 ALA 100 HA 0.04 -0.02 0.27 -0.75 4.34 3.88 3idnB1 ALA 100 HB3 0.04 0.08 -0.06 -0.04 1.41 1.43 3idnB1 MET 100 H 0.14 0.24 0.01 -0.55 8.47 8.31 3idnB1 MET 100 HA -0.11 0.24 0.81 -0.75 4.52 4.71 3idnB1 MET 100 HB2 0.10 -0.03 0.10 -0.04 2.15 2.28 3idnB1 MET 100 HB3 -0.48 0.02 -0.08 -0.04 2.03 1.45 3idnB1 MET 100 HG2 0.03 -0.06 -0.19 -0.04 2.63 2.37 3idnB1 MET 100 HG3 -0.14 -0.03 -0.14 -0.04 2.56 2.21 3idnB1 MET 100 HE3 -0.32 -0.01 -0.42 -0.04 2.10 1.31 3idnB1 ASP 101 H 0.02 0.21 0.04 -0.55 8.40 8.11 3idnB1 ASP 101 HA 0.15 0.14 0.59 -0.75 4.63 4.76 3idnB1 ASP 101 HB2 0.06 -0.00 0.04 -0.04 2.71 2.76 3idnB1 ASP 101 HB3 0.05 0.03 -0.01 -0.04 2.70 2.73 3idnB1 VAL 102 H 0.05 0.21 0.02 -0.55 8.24 7.97 3idnB1 VAL 102 HA 0.20 0.23 0.93 -0.75 4.13 4.74 3idnB1 VAL 102 HB -0.01 -0.12 -0.02 -0.04 2.12 1.93 3idnB1 VAL 102 HG13 0.07 0.08 -0.05 -0.04 0.97 1.03 3idnB1 VAL 102 HG23 -0.01 -0.00 -0.19 -0.04 0.95 0.71 3idnB1 TRP 103 H 0.35 0.22 0.15 -0.55 7.97 8.15 3idnB1 TRP 103 HA -0.03 0.18 1.07 -0.75 4.62 5.09 3idnB1 TRP 103 HB2 -0.07 -0.01 0.02 -0.04 3.23 3.14 3idnB1 TRP 103 HB3 -0.08 0.13 0.05 -0.04 3.23 3.28 3idnB1 TRP 103 HD1 -0.05 -0.12 -0.55 -0.04 7.22 6.46 3idnB1 TRP 103 HE1 -0.05 0.36 -0.04 -0.04 10.20 10.42 3idnB1 TRP 103 HE3 -0.46 0.05 -0.10 -0.04 7.59 7.04 3idnB1 TRP 103 HZ2 -0.04 -0.03 -0.07 -0.04 7.44 7.26 3idnB1 TRP 103 HZ3 -0.28 -0.00 -0.15 -0.04 7.13 6.67 3idnB1 TRP 103 HH2 -0.03 -0.04 -0.12 -0.04 7.19 6.95 3idnB1 GLY 104 H 0.19 0.36 0.28 -0.55 8.43 8.72 3idnB1 GLY 104 HA2 0.14 0.29 0.80 -0.51 4.01 4.74 3idnB1 GLY 104 HA3 0.14 -0.13 0.32 -0.51 4.01 3.83 3idnB1 GLN 105 H 0.15 0.17 0.27 -0.55 8.47 8.52 3idnB1 GLN 105 HA 0.20 0.07 0.43 -0.75 4.36 4.31 3idnB1 GLN 105 HB2 0.11 0.03 0.14 -0.04 2.15 2.38 3idnB1 GLN 105 HB3 0.10 -0.02 0.20 -0.04 2.02 2.27 3idnB1 GLN 105 HG2 0.10 -0.15 0.23 -0.04 2.40 2.54 3idnB1 GLN 105 HG3 0.10 0.29 -0.02 -0.04 2.39 2.72 3idnB1 GLN 105 HE21 0.05 -0.03 0.06 -0.04 6.97 7.00 3idnB1 GLN 105 HE22 0.06 0.05 0.07 -0.04 7.69 7.82 3idnB1 GLY 106 H 0.20 -0.16 -0.25 -0.55 8.43 7.67 3idnB1 GLY 106 HA2 -0.02 0.11 0.37 -0.51 4.01 3.96 3idnB1 GLY 106 HA3 -0.29 0.17 0.57 -0.51 4.01 3.96 3idnB1 ILE 107 H -0.02 0.59 0.28 -0.55 8.25 8.56 3idnB1 ILE 107 HA 0.03 0.20 1.01 -0.75 4.18 4.67 3idnB1 ILE 107 HB 0.09 0.01 -0.16 -0.04 1.89 1.79 3idnB1 ILE 107 HG12 0.05 0.14 -0.42 -0.04 1.49 1.22 3idnB1 ILE 107 HG13 0.04 -0.03 0.03 -0.04 1.21 1.21 3idnB1 ILE 107 HG23 0.15 0.02 -0.06 -0.04 0.93 0.99 3idnB1 ILE 107 HD13 0.04 0.02 -0.25 -0.04 0.88 0.64 3idnB1 THR 108 H 0.03 0.16 0.13 -0.55 8.28 8.04 3idnB1 THR 108 HA 0.05 0.11 0.72 -0.75 4.39 4.51 3idnB1 THR 108 HB 0.03 -0.01 0.15 -0.04 4.32 4.44 3idnB1 THR 108 HG23 0.04 0.00 -0.17 -0.04 1.22 1.06 3idnB1 VAL 109 H 0.14 0.68 0.40 -0.55 8.24 8.91 3idnB1 VAL 109 HA 0.05 0.32 1.07 -0.75 4.13 4.82 3idnB1 VAL 109 HB 0.16 -0.00 0.12 -0.04 2.12 2.36 3idnB1 VAL 109 HG13 -0.04 -0.00 -0.28 -0.04 0.97 0.60 3idnB1 VAL 109 HG23 -0.05 0.03 -0.28 -0.04 0.95 0.62 3idnB1 THR 110 H 0.08 0.81 0.34 -0.55 8.28 8.96 3idnB1 THR 110 HA 0.12 0.09 0.97 -0.75 4.39 4.81 3idnB1 THR 110 HB 0.17 0.02 0.17 -0.04 4.32 4.65 3idnB1 THR 110 HG23 0.27 -0.02 -0.14 -0.04 1.22 1.29 3idnB1 ILE 111 H 0.08 0.19 0.13 -0.55 8.25 8.09 3idnB1 ILE 111 HA 0.04 0.51 1.04 -0.75 4.18 5.02 3idnB1 ILE 111 HB 0.03 -0.04 -0.04 -0.04 1.89 1.80 3idnB1 ILE 111 HG12 0.01 0.06 -0.37 -0.04 1.49 1.15 3idnB1 ILE 111 HG13 0.05 -0.02 -0.51 -0.04 1.21 0.69 3idnB1 ILE 111 HG23 -0.01 -0.02 -0.60 -0.04 0.93 0.26 3idnB1 ILE 111 HD13 0.01 -0.03 -0.27 -0.04 0.88 0.56 3idnB1 SER 112 H 0.01 0.65 0.24 -0.55 8.46 8.81 3idnB1 SER 112 HA -0.09 0.04 0.63 -0.75 4.49 4.31 3idnB1 SER 112 HB2 -0.05 0.09 -0.10 -0.04 3.95 3.85 3idnB1 SER 112 HB3 -0.12 0.02 -0.07 -0.04 3.93 3.73 3idnB1 SER 113 H -0.15 0.18 0.17 -0.55 8.46 8.12 3idnB1 SER 113 HA -0.10 0.12 0.66 -0.75 4.49 4.42 3idnB1 SER 113 HB2 -0.08 0.00 0.15 -0.04 3.95 3.98 3idnB1 SER 113 HB3 -0.07 -0.01 0.12 -0.04 3.93 3.92 3idnB1 THR 114 H -0.41 -0.04 -0.32 -0.55 8.28 6.96 3idnB1 THR 114 HA -0.23 0.03 0.38 -0.75 4.39 3.82 3idnB1 THR 114 HB -1.27 0.01 -0.01 -0.04 4.32 3.01 3idnB1 THR 114 HG23 -0.32 -0.05 -0.29 -0.04 1.22 0.52 3idnB1 SER 115 H -0.11 0.09 0.11 -0.55 8.46 8.01 3idnB1 SER 115 HA 0.02 0.12 0.68 -0.75 4.49 4.55 3idnB1 SER 115 HB2 0.00 -0.01 0.05 -0.04 3.95 3.95 3idnB1 SER 115 HB3 0.03 0.02 0.08 -0.04 3.93 4.02 3idnB1 THR 116 H 0.13 0.05 0.08 -0.55 8.28 7.99 3idnB1 THR 116 HA 0.35 0.16 0.22 -0.75 4.39 4.37 3idnB1 THR 116 HB 0.11 -0.06 0.08 -0.04 4.32 4.41 3idnB1 THR 116 HG23 0.14 0.04 -0.16 -0.04 1.22 1.21 3idnB1 LYS 117 H 0.33 0.84 0.38 -0.55 8.42 9.41 3idnB1 LYS 117 HA 0.13 0.01 0.64 -0.75 4.32 4.34 3idnB1 LYS 117 HB2 0.09 0.09 -0.21 -0.04 1.87 1.80 3idnB1 LYS 117 HB3 0.14 -0.08 -0.04 -0.04 1.79 1.76 3idnB1 LYS 117 HG2 0.07 0.31 -0.16 -0.04 1.46 1.64 3idnB1 LYS 117 HG3 0.06 -0.10 0.08 -0.04 1.46 1.47 3idnB1 LYS 117 HD2 0.04 -0.07 -0.04 -0.04 1.69 1.57 3idnB1 LYS 117 HD3 0.05 -0.06 -0.10 -0.04 1.68 1.52 3idnB1 LYS 117 HE2 0.04 -0.08 0.01 -0.04 2.99 2.91 3idnB1 LYS 117 HE3 0.03 -0.13 -0.01 -0.04 2.99 2.85 3idnB1 GLY 118 H 0.10 0.11 0.14 -0.55 8.43 8.23 3idnB1 GLY 118 HA2 0.06 0.03 0.52 -0.51 4.01 4.11 3idnB1 GLY 118 HA3 0.07 0.02 0.29 -0.51 4.01 3.88 3idnB1 PRO 119 HA 0.04 0.35 0.25 -0.51 4.44 4.58 3idnB1 PRO 119 HB2 -0.09 0.00 -0.24 -0.04 2.28 1.91 3idnB1 PRO 119 HB3 -0.13 -0.03 -0.22 -0.04 2.02 1.60 3idnB1 PRO 119 HG2 -0.13 0.01 -0.16 -0.04 2.03 1.71 3idnB1 PRO 119 HG3 -0.25 -0.03 -0.13 -0.04 2.03 1.58 3idnB1 PRO 119 HD2 -0.04 0.05 0.13 -0.04 3.68 3.78 3idnB1 PRO 119 HD3 -0.34 0.11 0.14 -0.04 3.65 3.52 3idnB1 SER 120 H -0.05 0.74 0.32 -0.55 8.46 8.92 3idnB1 SER 120 HA -0.21 0.10 0.71 -0.75 4.49 4.34 3idnB1 SER 120 HB2 -0.14 -0.04 0.13 -0.04 3.95 3.86 3idnB1 SER 120 HB3 -0.58 -0.03 -0.00 -0.04 3.93 3.28 3idnB1 VAL 121 H -0.38 0.19 0.09 -0.55 8.24 7.59 3idnB1 VAL 121 HA -0.28 0.34 1.16 -0.75 4.13 4.60 3idnB1 VAL 121 HB -0.17 -0.02 0.04 -0.04 2.12 1.92 3idnB1 VAL 121 HG13 -0.11 -0.01 -0.22 -0.04 0.97 0.59 3idnB1 VAL 121 HG23 -0.15 0.01 -0.28 -0.04 0.95 0.49 3idnB1 PHE 122 H -0.06 0.58 0.34 -0.55 8.34 8.65 3idnB1 PHE 122 HA 0.02 0.23 1.03 -0.75 4.62 5.16 3idnB1 PHE 122 HB2 0.04 -0.05 0.07 -0.04 3.15 3.16 3idnB1 PHE 122 HB3 0.03 0.07 0.10 -0.04 3.06 3.22 3idnB1 PHE 122 HD2 0.03 0.02 -0.03 -0.04 7.28 7.26 3idnB1 PHE 122 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.29 3idnB1 PHE 122 HZ 0.02 0.01 -0.06 -0.04 7.32 7.24 3idnB1 PRO 123 HA 0.14 0.19 0.68 -0.51 4.44 4.94 3idnB1 PRO 123 HB2 0.10 0.00 -0.01 -0.04 2.28 2.33 3idnB1 PRO 123 HB3 0.10 0.06 0.09 -0.04 2.02 2.23 3idnB1 PRO 123 HG2 0.10 0.01 0.10 -0.04 2.03 2.19 3idnB1 PRO 123 HG3 0.10 0.05 0.10 -0.04 2.03 2.24 3idnB1 PRO 123 HD2 0.25 0.08 0.27 -0.04 3.68 4.23 3idnB1 PRO 123 HD3 0.16 0.17 0.21 -0.04 3.65 4.14 3idnB1 LEU 124 H 0.15 0.63 0.24 -0.55 8.37 8.84 3idnB1 LEU 124 HA 0.08 0.15 0.72 -0.75 4.35 4.54 3idnB1 LEU 124 HB2 0.14 -0.17 -0.03 -0.04 1.64 1.54 3idnB1 LEU 124 HB3 0.08 0.02 -0.08 -0.04 1.64 1.62 3idnB1 LEU 124 HG 0.14 0.01 -0.52 -0.04 1.64 1.23 3idnB1 LEU 124 HD13 0.13 -0.01 -0.28 -0.04 0.93 0.73 3idnB1 LEU 124 HD23 0.07 0.03 -0.10 -0.04 0.89 0.85 3idnB1 ALA 125 H 0.05 0.26 -0.05 -0.55 8.40 8.11 3idnB1 ALA 125 HA 0.03 0.26 0.84 -0.75 4.34 4.72 3idnB1 ALA 125 HB3 0.05 0.01 0.01 -0.04 1.41 1.44 3idnB1 THR 135 HA -0.04 -0.00 0.26 -0.75 4.39 3.85 3idnB1 ALA 136 H -0.07 0.37 0.26 -0.55 8.40 8.42 3idnB1 ALA 136 HA -0.04 0.12 2.16 -0.75 4.34 5.82 3idnB1 ALA 136 HB3 -0.06 0.00 0.12 -0.04 1.41 1.44 3idnB1 ALA 137 H -0.06 0.21 -0.59 -0.55 8.40 7.41 3idnB1 ALA 137 HA -0.15 0.35 1.09 -0.75 4.34 4.87 3idnB1 ALA 137 HB3 -0.04 -0.01 -0.15 -0.04 1.41 1.17 3idnB1 LEU 138 H -0.20 0.57 0.39 -0.55 8.37 8.58 3idnB1 LEU 138 HA -0.01 0.14 0.54 -0.75 4.35 4.25 3idnB1 LEU 138 HB2 0.01 0.13 0.27 -0.04 1.64 2.00 3idnB1 LEU 138 HB3 -0.10 -0.02 -0.24 -0.04 1.64 1.24 3idnB1 LEU 138 HG 0.03 0.00 -0.12 -0.04 1.64 1.52 3idnB1 LEU 138 HD13 -0.30 -0.02 -0.17 -0.04 0.93 0.40 3idnB1 LEU 138 HD23 -0.49 0.02 -0.26 -0.04 0.89 0.11 3idnB1 GLY 139 H 0.13 0.65 0.41 -0.55 8.43 9.07 3idnB1 GLY 139 HA2 0.46 0.04 0.48 -0.51 4.01 4.49 3idnB1 GLY 139 HA3 0.25 0.12 0.64 -0.51 4.01 4.51 3idnB1 CYS 140 H 0.41 0.66 0.40 -0.55 8.50 9.43 3idnB1 CYS 140 HA 0.16 0.29 0.98 -0.75 4.58 5.25 3idnB1 CYS 140 HB2 0.02 -0.04 0.04 -0.04 2.97 2.94 3idnB1 CYS 140 HB3 -0.01 0.03 -0.10 -0.04 2.97 2.84 3idnB1 LEU 141 H 0.13 0.75 0.27 -0.55 8.37 8.98 3idnB1 LEU 141 HA 0.13 0.13 0.89 -0.75 4.35 4.76 3idnB1 LEU 141 HB2 0.15 -0.00 -0.05 -0.04 1.64 1.70 3idnB1 LEU 141 HB3 0.26 -0.02 0.16 -0.04 1.64 2.00 3idnB1 LEU 141 HG 0.23 -0.02 -0.28 -0.04 1.64 1.53 3idnB1 LEU 141 HD13 0.11 0.03 -0.15 -0.04 0.93 0.88 3idnB1 LEU 141 HD23 0.18 -0.00 -0.07 -0.04 0.89 0.95 3idnB1 VAL 142 H 0.11 0.87 0.31 -0.55 8.24 8.98 3idnB1 VAL 142 HA -0.04 0.16 0.75 -0.75 4.13 4.26 3idnB1 VAL 142 HB 0.06 -0.05 0.16 -0.04 2.12 2.24 3idnB1 VAL 142 HG13 -0.20 -0.00 -0.19 -0.04 0.97 0.54 3idnB1 VAL 142 HG23 -0.03 0.01 -0.20 -0.04 0.95 0.69 3idnB1 LYS 143 H 0.00 0.78 0.28 -0.55 8.42 8.93 3idnB1 LYS 143 HA 0.18 0.15 1.22 -0.75 4.32 5.11 3idnB1 LYS 143 HB2 0.23 -0.04 -0.12 -0.04 1.87 1.91 3idnB1 LYS 143 HB3 0.26 0.03 0.04 -0.04 1.79 2.08 3idnB1 LYS 143 HG2 0.13 0.05 -0.08 -0.04 1.46 1.52 3idnB1 LYS 143 HG3 0.12 -0.05 0.05 -0.04 1.46 1.54 3idnB1 LYS 143 HD2 0.14 -0.02 -0.06 -0.04 1.69 1.72 3idnB1 LYS 143 HD3 0.26 0.02 -0.06 -0.04 1.68 1.86 3idnB1 LYS 143 HE2 0.05 -0.00 -0.04 -0.04 2.99 2.96 3idnB1 LYS 143 HE3 0.09 0.02 -0.05 -0.04 2.99 3.00 3idnB1 ASP 144 H 0.10 0.19 0.24 -0.55 8.40 8.38 3idnB1 ASP 144 HA 0.03 0.03 0.35 -0.75 4.63 4.28 3idnB1 ASP 144 HB2 0.08 0.11 -0.03 -0.04 2.71 2.83 3idnB1 ASP 144 HB3 0.05 0.02 0.12 -0.04 2.70 2.86 3idnB1 TYR 145 H -0.12 0.30 0.07 -0.55 8.29 7.99 3idnB1 TYR 145 HA -0.03 0.40 0.71 -0.75 4.56 4.89 3idnB1 TYR 145 HB2 -0.66 0.12 0.03 -0.04 3.06 2.51 3idnB1 TYR 145 HB3 -0.21 -0.06 -0.32 -0.04 2.98 2.35 3idnB1 TYR 145 HD2 -0.13 0.10 -0.42 -0.04 7.15 6.66 3idnB1 TYR 145 HE2 -0.05 -0.02 -0.26 -0.04 6.85 6.47 3idnB1 PHE 146 H 0.20 0.72 0.27 -0.55 8.34 8.99 3idnB1 PHE 146 HA 0.25 -0.07 0.44 -0.75 4.62 4.48 3idnB1 PHE 146 HB2 0.02 0.02 -0.25 -0.04 3.15 2.90 3idnB1 PHE 146 HB3 0.08 0.14 -0.12 -0.04 3.06 3.12 3idnB1 PHE 146 HD2 0.01 -0.02 -0.25 -0.04 7.28 6.98 3idnB1 PHE 146 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.23 3idnB1 PHE 146 HZ 0.06 -0.00 -0.09 -0.04 7.32 7.25 3idnB1 PRO 147 HA -1.11 0.04 0.30 -0.51 4.44 3.17 3idnB1 PRO 147 HB2 -0.43 0.03 0.12 -0.04 2.28 1.96 3idnB1 PRO 147 HB3 -1.00 0.02 0.03 -0.04 2.02 1.03 3idnB1 PRO 147 HG2 -0.10 0.25 -0.08 -0.04 2.03 2.06 3idnB1 PRO 147 HG3 -0.08 -0.00 0.04 -0.04 2.03 1.94 3idnB1 PRO 147 HD2 0.08 0.04 0.36 -0.04 3.68 4.12 3idnB1 PRO 147 HD3 0.14 0.06 -0.00 -0.04 3.65 3.80 3idnB1 GLU 148 H -0.36 0.07 0.08 -0.55 8.60 7.85 3idnB1 GLU 148 HA -0.05 0.01 0.40 -0.75 4.29 3.90 3idnB1 GLU 148 HB2 -0.26 0.01 0.06 -0.04 2.09 1.86 3idnB1 GLU 148 HB3 -0.18 0.01 0.04 -0.04 1.99 1.83 3idnB1 GLU 148 HG2 -1.79 -0.04 -0.02 -0.04 2.34 0.46 3idnB1 GLU 148 HG3 -0.63 0.04 -0.01 -0.04 2.34 1.70 3idnB1 PRO 149 HA -0.01 -0.01 0.37 -0.51 4.44 4.28 3idnB1 PRO 149 HB2 -0.03 0.08 0.08 -0.04 2.28 2.38 3idnB1 PRO 149 HB3 -0.04 0.01 0.06 -0.04 2.02 2.01 3idnB1 PRO 149 HG2 -0.04 -0.01 -0.17 -0.04 2.03 1.77 3idnB1 PRO 149 HG3 -0.04 0.02 0.00 -0.04 2.03 1.98 3idnB1 PRO 149 HD2 -0.07 0.05 0.32 -0.04 3.68 3.94 3idnB1 PRO 149 HD3 -0.06 0.11 0.08 -0.04 3.65 3.75 3idnB1 VAL 150 H -0.03 0.27 0.22 -0.55 8.24 8.15 3idnB1 VAL 150 HA -0.05 0.22 0.90 -0.75 4.13 4.45 3idnB1 VAL 150 HB -0.63 0.03 -0.16 -0.04 2.12 1.32 3idnB1 VAL 150 HG13 -0.24 -0.02 -0.16 -0.04 0.97 0.51 3idnB1 VAL 150 HG23 -0.25 0.01 -0.20 -0.04 0.95 0.47 3idnB1 THR 151 H -0.08 0.64 0.36 -0.55 8.28 8.66 3idnB1 THR 151 HA -0.04 0.20 1.05 -0.75 4.39 4.84 3idnB1 THR 151 HB -0.04 0.02 0.01 -0.04 4.32 4.27 3idnB1 THR 151 HG23 -0.03 0.00 -0.09 -0.04 1.22 1.05 3idnB1 VAL 152 H -0.03 0.27 0.18 -0.55 8.24 8.11 3idnB1 VAL 152 HA -0.14 0.44 1.08 -0.75 4.13 4.76 3idnB1 VAL 152 HB 0.00 -0.02 0.02 -0.04 2.12 2.08 3idnB1 VAL 152 HG13 -0.23 -0.02 -0.20 -0.04 0.97 0.49 3idnB1 VAL 152 HG23 -0.08 -0.01 -0.29 -0.04 0.95 0.53 3idnB1 SER 153 H -0.22 0.49 0.35 -0.55 8.46 8.54 3idnB1 SER 153 HA 0.05 0.22 0.78 -0.75 4.49 4.79 3idnB1 SER 153 HB2 0.02 0.00 0.11 -0.04 3.95 4.04 3idnB1 SER 153 HB3 -0.02 0.07 -0.13 -0.04 3.93 3.81 3idnB1 TRP 154 H 0.23 0.35 0.21 -0.55 7.97 8.21 3idnB1 TRP 154 HA 0.03 0.26 1.12 -0.75 4.62 5.28 3idnB1 TRP 154 HB2 0.03 0.21 0.07 -0.04 3.23 3.50 3idnB1 TRP 154 HB3 0.07 -0.00 -0.03 -0.04 3.23 3.23 3idnB1 TRP 154 HD1 0.00 0.02 -0.24 -0.04 7.22 6.96 3idnB1 TRP 154 HE1 0.02 -0.01 -0.29 -0.04 10.20 9.88 3idnB1 TRP 154 HE3 0.13 -0.09 -0.26 -0.04 7.59 7.33 3idnB1 TRP 154 HZ2 0.04 0.19 -0.09 -0.04 7.44 7.55 3idnB1 TRP 154 HZ3 0.10 0.03 -0.32 -0.04 7.13 6.90 3idnB1 TRP 154 HH2 0.04 -0.05 -0.24 -0.04 7.19 6.90 3idnB1 ASN 155 H 0.16 0.71 0.33 -0.55 8.53 9.18 3idnB1 ASN 155 HA 0.06 0.08 0.36 -0.75 4.76 4.50 3idnB1 ASN 155 HB2 0.13 -0.03 -0.18 -0.04 2.88 2.76 3idnB1 ASN 155 HB3 0.05 0.05 0.20 -0.04 2.79 3.05 3idnB1 ASN 155 HD21 -0.14 0.53 0.18 -0.04 7.03 7.56 3idnB1 ASN 155 HD22 -0.00 -0.06 -0.01 -0.04 7.74 7.63 3idnB1 SER 156 H -0.01 0.13 -0.26 -0.55 8.46 7.77 3idnB1 SER 156 HA -0.02 0.02 0.18 -0.75 4.49 3.91 3idnB1 SER 156 HB2 0.00 0.17 -0.12 -0.04 3.95 3.95 3idnB1 SER 156 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 3idnB1 GLY 157 H 0.05 0.26 -0.47 -0.55 8.43 7.72 3idnB1 GLY 157 HA2 0.04 -0.04 0.29 -0.51 4.01 3.79 3idnB1 GLY 157 HA3 0.02 0.17 0.71 -0.51 4.01 4.40 3idnB1 ALA 158 H 0.05 0.51 -0.19 -0.55 8.40 8.22 3idnB1 ALA 158 HA 0.03 0.10 0.61 -0.75 4.34 4.33 3idnB1 ALA 158 HB3 0.02 -0.00 0.10 -0.04 1.41 1.49 3idnB1 LEU 159 H 0.12 0.37 -0.15 -0.55 8.37 8.17 3idnB1 LEU 159 HA 0.06 0.14 0.93 -0.75 4.35 4.73 3idnB1 LEU 159 HB2 0.19 -0.05 -0.19 -0.04 1.64 1.56 3idnB1 LEU 159 HB3 0.24 -0.07 -0.06 -0.04 1.64 1.72 3idnB1 LEU 159 HG 0.14 0.05 -0.07 -0.04 1.64 1.72 3idnB1 LEU 159 HD13 0.20 -0.02 -0.15 -0.04 0.93 0.92 3idnB1 LEU 159 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 3idnB1 THR 160 H 0.02 0.01 0.15 -0.55 8.28 7.91 3idnB1 THR 160 HA 0.04 0.20 0.91 -0.75 4.39 4.78 3idnB1 THR 160 HB 0.00 -0.01 0.01 -0.04 4.32 4.29 3idnB1 THR 160 HG23 0.04 0.02 -0.22 -0.04 1.22 1.02 3idnB1 SER 161 H -0.02 -0.00 0.18 -0.55 8.46 8.07 3idnB1 SER 161 HA -0.06 0.05 0.54 -0.75 4.49 4.26 3idnB1 SER 161 HB2 -0.02 0.00 0.17 -0.04 3.95 4.06 3idnB1 SER 161 HB3 -0.03 0.01 0.19 -0.04 3.93 4.06 3idnB1 GLY 162 H -0.15 0.14 0.25 -0.55 8.43 8.13 3idnB1 GLY 162 HA2 -0.24 -0.00 0.36 -0.51 4.01 3.62 3idnB1 GLY 162 HA3 -0.18 0.23 0.62 -0.51 4.01 4.17 3idnB1 VAL 163 H -0.22 0.33 -0.17 -0.55 8.24 7.63 3idnB1 VAL 163 HA -0.32 0.23 0.85 -0.75 4.13 4.13 3idnB1 VAL 163 HB -0.07 0.08 0.12 -0.04 2.12 2.22 3idnB1 VAL 163 HG13 0.11 -0.02 -0.18 -0.04 0.97 0.84 3idnB1 VAL 163 HG23 -0.17 0.01 -0.33 -0.04 0.95 0.42 3idnB1 HIS 164 H -0.09 0.72 0.24 -0.55 8.41 8.73 3idnB1 HIS 164 HA -0.18 0.15 0.81 -0.75 4.63 4.66 3idnB1 HIS 164 HB2 -0.14 -0.05 0.04 -0.04 3.26 3.07 3idnB1 HIS 164 HB3 -0.68 -0.00 -0.06 -0.04 3.20 2.42 3idnB1 HIS 164 HD2 -0.14 0.04 0.09 -0.04 6.97 6.91 3idnB1 HIS 164 HE1 -0.03 -0.03 -0.08 -0.04 7.75 7.57 3idnB1 THR 165 H -0.04 0.24 0.08 -0.55 8.28 8.01 3idnB1 THR 165 HA 0.13 0.11 1.06 -0.75 4.39 4.94 3idnB1 THR 165 HB 0.04 -0.01 0.18 -0.04 4.32 4.49 3idnB1 THR 165 HG23 0.08 0.02 -0.09 -0.04 1.22 1.19 3idnB1 PHE 166 H 0.34 0.44 0.25 -0.55 8.34 8.81 3idnB1 PHE 166 HA 0.05 0.11 0.60 -0.75 4.62 4.62 3idnB1 PHE 166 HB2 0.07 -0.09 0.13 -0.04 3.15 3.22 3idnB1 PHE 166 HB3 0.05 0.11 0.10 -0.04 3.06 3.27 3idnB1 PHE 166 HD2 0.05 0.11 -0.03 -0.04 7.28 7.37 3idnB1 PHE 166 HE2 0.02 -0.03 -0.07 -0.04 7.38 7.26 3idnB1 PHE 166 HZ 0.00 -0.02 -0.08 -0.04 7.32 7.18 3idnB1 PRO 167 HA 0.09 0.01 0.53 -0.51 4.44 4.56 3idnB1 PRO 167 HB2 0.09 0.11 0.06 -0.04 2.28 2.49 3idnB1 PRO 167 HB3 0.07 -0.00 0.14 -0.04 2.02 2.19 3idnB1 PRO 167 HG2 0.13 0.04 0.09 -0.04 2.03 2.25 3idnB1 PRO 167 HG3 0.10 0.02 0.09 -0.04 2.03 2.20 3idnB1 PRO 167 HD2 0.28 0.03 0.24 -0.04 3.68 4.19 3idnB1 PRO 167 HD3 0.09 0.14 0.21 -0.04 3.65 4.05 3idnB1 ALA 168 H 0.10 0.02 0.18 -0.55 8.40 8.15 3idnB1 ALA 168 HA 0.16 0.19 0.56 -0.75 4.34 4.49 3idnB1 ALA 168 HB3 0.15 -0.04 0.02 -0.04 1.41 1.49 3idnB1 VAL 169 H 0.14 0.53 0.41 -0.55 8.24 8.78 3idnB1 VAL 169 HA 0.11 0.20 0.88 -0.75 4.13 4.58 3idnB1 VAL 169 HB 0.04 0.02 -0.01 -0.04 2.12 2.13 3idnB1 VAL 169 HG13 0.06 0.03 -0.07 -0.04 0.97 0.95 3idnB1 VAL 169 HG23 0.05 0.01 0.01 -0.04 0.95 0.98 3idnB1 LEU 170 H 0.05 0.22 0.09 -0.55 8.37 8.18 3idnB1 LEU 170 HA -0.34 0.09 0.59 -0.75 4.35 3.93 3idnB1 LEU 170 HB2 -0.03 -0.01 0.08 -0.04 1.64 1.64 3idnB1 LEU 170 HB3 -0.08 0.01 0.12 -0.04 1.64 1.65 3idnB1 LEU 170 HG -0.64 -0.04 -0.08 -0.04 1.64 0.84 3idnB1 LEU 170 HD13 -0.05 0.01 0.01 -0.04 0.93 0.86 3idnB1 LEU 170 HD23 -0.38 0.06 -0.26 -0.04 0.89 0.27 3idnB1 GLN 171 H -0.13 0.67 0.27 -0.55 8.47 8.74 3idnB1 GLN 171 HA -0.03 0.10 0.48 -0.75 4.36 4.15 3idnB1 GLN 171 HB2 -0.06 -0.11 0.13 -0.04 2.15 2.07 3idnB1 GLN 171 HB3 -0.03 -0.07 0.14 -0.04 2.02 2.02 3idnB1 GLN 171 HG2 -0.00 -0.02 -0.04 -0.04 2.40 2.30 3idnB1 GLN 171 HG3 -0.04 0.18 0.08 -0.04 2.39 2.58 3idnB1 GLN 171 HE21 0.01 -0.10 -0.09 -0.04 6.97 6.76 3idnB1 GLN 171 HE22 -0.05 0.28 -0.44 -0.04 7.69 7.45 3idnB1 SER 172 H -0.03 0.16 0.18 -0.55 8.46 8.22 3idnB1 SER 172 HA -0.04 0.14 0.40 -0.75 4.49 4.24 3idnB1 SER 172 HB2 -0.03 0.03 0.12 -0.04 3.95 4.03 3idnB1 SER 172 HB3 -0.02 0.03 0.15 -0.04 3.93 4.04 3idnB1 SER 173 H -0.05 -0.02 -0.44 -0.55 8.46 7.40 3idnB1 SER 173 HA -0.05 0.13 0.44 -0.75 4.49 4.25 3idnB1 SER 173 HB2 -0.04 0.06 0.06 -0.04 3.95 3.99 3idnB1 SER 173 HB3 -0.03 -0.02 0.05 -0.04 3.93 3.88 3idnB1 GLY 174 H -0.11 0.56 -0.33 -0.55 8.43 8.01 3idnB1 GLY 174 HA2 -0.16 0.08 0.28 -0.51 4.01 3.70 3idnB1 GLY 174 HA3 -0.18 0.04 0.69 -0.51 4.01 4.05 3idnB1 LEU 175 H -0.12 -0.05 -0.13 -0.55 8.37 7.52 3idnB1 LEU 175 HA -0.01 0.28 0.81 -0.75 4.35 4.67 3idnB1 LEU 175 HB2 -0.04 -0.14 -0.02 -0.04 1.64 1.39 3idnB1 LEU 175 HB3 -0.02 0.03 -0.08 -0.04 1.64 1.53 3idnB1 LEU 175 HG -0.08 -0.03 -0.38 -0.04 1.64 1.11 3idnB1 LEU 175 HD13 -0.00 0.01 -0.11 -0.04 0.93 0.78 3idnB1 LEU 175 HD23 0.01 0.05 -0.31 -0.04 0.89 0.59 3idnB1 TYR 176 H -0.13 0.79 0.31 -0.55 8.29 8.71 3idnB1 TYR 176 HA -0.14 0.26 0.90 -0.75 4.56 4.82 3idnB1 TYR 176 HB2 -1.39 0.06 -0.02 -0.04 3.06 1.68 3idnB1 TYR 176 HB3 -0.46 -0.05 -0.00 -0.04 2.98 2.42 3idnB1 TYR 176 HD2 -0.15 0.08 -0.22 -0.04 7.15 6.82 3idnB1 TYR 176 HE2 -0.19 -0.01 -0.07 -0.04 6.85 6.54 3idnB1 SER 177 H 0.10 0.42 0.36 -0.55 8.46 8.80 3idnB1 SER 177 HA 0.20 0.27 0.83 -0.75 4.49 5.04 3idnB1 SER 177 HB2 0.07 -0.05 -0.06 -0.04 3.95 3.86 3idnB1 SER 177 HB3 0.07 -0.01 0.06 -0.04 3.93 4.00 3idnB1 LEU 178 H 0.23 0.70 0.32 -0.55 8.37 9.08 3idnB1 LEU 178 HA 0.16 0.14 0.65 -0.75 4.35 4.54 3idnB1 LEU 178 HB2 0.19 0.23 -0.01 -0.04 1.64 2.02 3idnB1 LEU 178 HB3 0.23 -0.10 -0.23 -0.04 1.64 1.50 3idnB1 LEU 178 HG 0.16 -0.05 -0.09 -0.04 1.64 1.62 3idnB1 LEU 178 HD13 0.12 0.01 -0.50 -0.04 0.93 0.53 3idnB1 LEU 178 HD23 0.12 0.04 -0.07 -0.04 0.89 0.94 3idnB1 SER 179 H 0.20 0.25 0.19 -0.55 8.46 8.56 3idnB1 SER 179 HA 0.17 0.27 1.11 -0.75 4.49 5.29 3idnB1 SER 179 HB2 0.14 0.03 -0.01 -0.04 3.95 4.07 3idnB1 SER 179 HB3 0.07 -0.03 -0.05 -0.04 3.93 3.88 3idnB1 SER 180 H 0.27 0.58 0.32 -0.55 8.46 9.08 3idnB1 SER 180 HA 0.32 0.23 1.03 -0.75 4.49 5.31 3idnB1 SER 180 HB2 0.22 0.01 -0.06 -0.04 3.95 4.08 3idnB1 SER 180 HB3 0.32 -0.07 0.12 -0.04 3.93 4.26 3idnB1 VAL 181 H 0.25 0.65 0.34 -0.55 8.24 8.93 3idnB1 VAL 181 HA 0.09 0.21 1.22 -0.75 4.13 4.89 3idnB1 VAL 181 HB 0.02 0.01 0.05 -0.04 2.12 2.16 3idnB1 VAL 181 HG13 0.21 -0.02 -0.25 -0.04 0.97 0.87 3idnB1 VAL 181 HG23 0.21 0.02 -0.14 -0.04 0.95 1.01 3idnB1 VAL 182 H -0.31 0.56 0.38 -0.55 8.24 8.32 3idnB1 VAL 182 HA -0.36 0.42 0.72 -0.75 4.13 4.16 3idnB1 VAL 182 HB -1.10 -0.01 -0.21 -0.04 2.12 0.76 3idnB1 VAL 182 HG13 -1.06 -0.01 -0.15 -0.04 0.97 -0.30 3idnB1 VAL 182 HG23 -0.38 -0.01 -0.37 -0.04 0.95 0.14 3idnB1 THR 183 H -0.23 0.49 0.26 -0.55 8.28 8.25 3idnB1 THR 183 HA -0.17 0.30 1.00 -0.75 4.39 4.78 3idnB1 THR 183 HB -0.11 -0.01 0.19 -0.04 4.32 4.35 3idnB1 THR 183 HG23 -0.06 -0.01 -0.14 -0.04 1.22 0.96 3idnB1 VAL 184 H -0.17 0.55 0.21 -0.55 8.24 8.27 3idnB1 VAL 184 HA -0.09 0.26 0.81 -0.75 4.13 4.36 3idnB1 VAL 184 HB -0.01 0.01 0.13 -0.04 2.12 2.20 3idnB1 VAL 184 HG13 -0.45 0.02 -0.26 -0.04 0.97 0.23 3idnB1 VAL 184 HG23 -0.22 0.02 0.06 -0.04 0.95 0.77 3idnB1 THR 193 HA -0.15 -0.04 0.21 -0.75 4.39 3.66 3idnB1 THR 193 HB -0.02 -0.03 -0.06 -0.04 4.32 4.16 3idnB1 THR 193 HG23 -0.03 -0.00 0.01 -0.04 1.22 1.15 3idnB1 TYR 194 H 0.12 0.23 0.10 -0.55 8.29 8.20 3idnB1 TYR 194 HA 0.20 0.13 0.95 -0.75 4.56 5.08 3idnB1 TYR 194 HB2 0.16 0.12 0.12 -0.04 3.06 3.42 3idnB1 TYR 194 HB3 0.27 -0.03 -0.08 -0.04 2.98 3.10 3idnB1 TYR 194 HD2 0.03 -0.01 -0.11 -0.04 7.15 7.01 3idnB1 TYR 194 HE2 -0.02 -0.02 0.00 -0.04 6.85 6.77 3idnB1 THR 195 H 0.30 0.16 0.14 -0.55 8.28 8.33 3idnB1 THR 195 HA 0.09 0.32 0.98 -0.75 4.39 5.03 3idnB1 THR 195 HB 0.04 0.02 -0.19 -0.04 4.32 4.15 3idnB1 THR 195 HG23 0.03 -0.03 -0.07 -0.04 1.22 1.12 3idnB1 CYS 196 H -0.34 0.58 0.23 -0.55 8.50 8.43 3idnB1 CYS 196 HA -1.19 0.19 0.93 -0.75 4.58 3.76 3idnB1 CYS 196 HB2 -1.04 0.05 -0.03 -0.04 2.97 1.90 3idnB1 CYS 196 HB3 -2.17 -0.00 -0.02 -0.04 2.97 0.74 3idnB1 ASN 197 H -0.43 0.77 0.36 -0.55 8.53 8.69 3idnB1 ASN 197 HA -0.17 0.22 1.00 -0.75 4.76 5.05 3idnB1 ASN 197 HB2 -0.13 -0.05 0.10 -0.04 2.88 2.76 3idnB1 ASN 197 HB3 -0.10 0.06 0.00 -0.04 2.79 2.71 3idnB1 ASN 197 HD21 -0.07 -0.10 -0.14 -0.04 7.03 6.67 3idnB1 ASN 197 HD22 -0.10 0.11 -0.18 -0.04 7.74 7.53 3idnB1 VAL 198 H -0.15 0.85 0.37 -0.55 8.24 8.75 3idnB1 VAL 198 HA -0.15 0.31 1.04 -0.75 4.13 4.58 3idnB1 VAL 198 HB -0.13 -0.02 0.07 -0.04 2.12 2.00 3idnB1 VAL 198 HG13 -0.15 0.00 -0.19 -0.04 0.97 0.59 3idnB1 VAL 198 HG23 -0.18 -0.00 -0.22 -0.04 0.95 0.50 3idnB1 ASN 199 H -0.10 0.57 0.32 -0.55 8.53 8.78 3idnB1 ASN 199 HA -0.05 0.28 0.98 -0.75 4.76 5.22 3idnB1 ASN 199 HB2 -0.06 0.01 -0.24 -0.04 2.88 2.55 3idnB1 ASN 199 HB3 -0.06 -0.06 0.11 -0.04 2.79 2.74 3idnB1 ASN 199 HD21 -0.04 0.01 -0.11 -0.04 7.03 6.85 3idnB1 ASN 199 HD22 -0.04 -0.01 -0.09 -0.04 7.74 7.56 3idnB1 HIS 200 H 0.02 0.66 0.15 -0.55 8.41 8.70 3idnB1 HIS 200 HA -0.12 0.22 0.97 -0.75 4.63 4.95 3idnB1 HIS 200 HB2 -0.19 -0.01 0.02 -0.04 3.26 3.04 3idnB1 HIS 200 HB3 -0.07 -0.02 0.22 -0.04 3.20 3.29 3idnB1 HIS 200 HD2 -0.09 0.17 -0.06 -0.04 6.97 6.94 3idnB1 HIS 200 HE1 0.12 0.18 -0.20 -0.04 7.75 7.81 3idnB1 LYS 201 H -0.13 0.23 -0.04 -0.55 8.42 7.93 3idnB1 LYS 201 HA -0.10 -0.03 0.31 -0.75 4.32 3.75 3idnB1 LYS 201 HB2 -0.12 0.07 0.11 -0.04 1.87 1.89 3idnB1 LYS 201 HB3 -0.10 0.05 -0.07 -0.04 1.79 1.63 3idnB1 LYS 201 HG2 -0.06 0.01 -0.02 -0.04 1.46 1.36 3idnB1 LYS 201 HG3 -0.06 -0.06 -0.02 -0.04 1.46 1.28 3idnB1 LYS 201 HD2 -0.06 0.01 -0.03 -0.04 1.69 1.57 3idnB1 LYS 201 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.60 3idnB1 LYS 201 HE2 -0.04 -0.03 -0.05 -0.04 2.99 2.83 3idnB1 LYS 201 HE3 -0.04 0.00 -0.04 -0.04 2.99 2.87 3idnB1 PRO 202 HA -0.13 0.03 0.38 -0.51 4.44 4.20 3idnB1 PRO 202 HB2 -0.49 0.04 -0.02 -0.04 2.28 1.77 3idnB1 PRO 202 HB3 -0.11 0.01 0.07 -0.04 2.02 1.95 3idnB1 PRO 202 HG2 -0.23 0.26 -0.15 -0.04 2.03 1.87 3idnB1 PRO 202 HG3 -0.17 -0.01 0.03 -0.04 2.03 1.84 3idnB1 PRO 202 HD2 -0.89 0.07 -0.20 -0.04 3.68 2.62 3idnB1 PRO 202 HD3 -0.25 0.03 0.08 -0.04 3.65 3.47 3idnB1 SER 203 H -0.32 0.20 -0.33 -0.55 8.46 7.46 3idnB1 SER 203 HA 0.03 0.19 0.75 -0.75 4.49 4.71 3idnB1 SER 203 HB2 0.13 -0.03 0.03 -0.04 3.95 4.04 3idnB1 SER 203 HB3 0.23 -0.01 -0.19 -0.04 3.93 3.92 3idnB1 ASN 204 H -0.07 0.47 -0.21 -0.55 8.53 8.17 3idnB1 ASN 204 HA -0.03 -0.05 0.27 -0.75 4.76 4.19 3idnB1 ASN 204 HB2 -0.00 0.15 0.04 -0.04 2.88 3.03 3idnB1 ASN 204 HB3 -0.01 -0.09 0.16 -0.04 2.79 2.80 3idnB1 ASN 204 HD21 -0.02 -0.02 -0.05 -0.04 7.03 6.90 3idnB1 ASN 204 HD22 -0.00 0.02 -0.17 -0.04 7.74 7.54 3idnB1 THR 205 H 0.01 0.27 -0.12 -0.55 8.28 7.89 3idnB1 THR 205 HA 0.00 0.21 0.89 -0.75 4.39 4.74 3idnB1 THR 205 HB 0.07 -0.11 0.13 -0.04 4.32 4.37 3idnB1 THR 205 HG23 -0.01 0.02 -0.17 -0.04 1.22 1.01 3idnB1 LYS 206 H -0.02 0.25 0.10 -0.55 8.42 8.19 3idnB1 LYS 206 HA -0.05 0.30 1.05 -0.75 4.32 4.87 3idnB1 LYS 206 HB2 -0.03 -0.01 0.06 -0.04 1.87 1.85 3idnB1 LYS 206 HB3 -0.04 0.00 -0.02 -0.04 1.79 1.68 3idnB1 LYS 206 HG2 -0.04 0.02 -0.03 -0.04 1.46 1.36 3idnB1 LYS 206 HG3 -0.03 -0.07 -0.27 -0.04 1.46 1.05 3idnB1 LYS 206 HD2 -0.03 -0.01 -0.09 -0.04 1.69 1.52 3idnB1 LYS 206 HD3 -0.03 0.01 -0.07 -0.04 1.68 1.55 3idnB1 LYS 206 HE2 -0.04 -0.00 -0.08 -0.04 2.99 2.83 3idnB1 LYS 206 HE3 -0.04 0.00 -0.09 -0.04 2.99 2.82 3idnB1 VAL 207 H -0.08 0.72 0.32 -0.55 8.24 8.65 3idnB1 VAL 207 HA -0.06 0.14 0.81 -0.75 4.13 4.27 3idnB1 VAL 207 HB -0.10 -0.04 -0.03 -0.04 2.12 1.91 3idnB1 VAL 207 HG13 -0.09 -0.02 -0.24 -0.04 0.97 0.59 3idnB1 VAL 207 HG23 -0.07 0.01 -0.29 -0.04 0.95 0.56 3idnB1 ASP 208 H -0.06 0.27 0.15 -0.55 8.40 8.21 3idnB1 ASP 208 HA -0.12 0.29 1.01 -0.75 4.63 5.06 3idnB1 ASP 208 HB2 -0.05 -0.00 0.12 -0.04 2.71 2.74 3idnB1 ASP 208 HB3 -0.06 -0.02 -0.07 -0.04 2.70 2.51 3idnB1 LYS 209 H -0.14 0.61 0.17 -0.55 8.42 8.51 3idnB1 LYS 209 HA -0.03 0.19 1.04 -0.75 4.32 4.77 3idnB1 LYS 209 HB2 -0.06 0.03 -0.14 -0.04 1.87 1.66 3idnB1 LYS 209 HB3 -0.09 -0.05 0.03 -0.04 1.79 1.64 3idnB1 LYS 209 HG2 0.03 -0.03 -0.40 -0.04 1.46 1.02 3idnB1 LYS 209 HG3 0.01 0.05 -0.03 -0.04 1.46 1.45 3idnB1 LYS 209 HD2 -0.02 -0.07 -0.37 -0.04 1.69 1.19 3idnB1 LYS 209 HD3 0.06 -0.05 -0.18 -0.04 1.68 1.47 3idnB1 LYS 209 HE2 -0.03 -0.06 -0.02 -0.04 2.99 2.84 3idnB1 LYS 209 HE3 -0.02 0.46 0.09 -0.04 2.99 3.48 3idnB1 ARG 210 H 0.01 0.18 0.10 -0.55 8.46 8.20 3idnB1 ARG 210 HA 0.08 0.11 0.75 -0.75 4.34 4.52 3idnB1 ARG 210 HB2 0.03 -0.03 0.02 -0.04 1.90 1.87 3idnB1 ARG 210 HB3 0.04 -0.01 0.11 -0.04 1.80 1.90 3idnB1 ARG 210 HG2 0.07 -0.02 -0.24 -0.04 1.67 1.44 3idnB1 ARG 210 HG3 0.08 0.09 -0.08 -0.04 1.67 1.72 3idnB1 ARG 210 HD2 0.02 -0.02 -0.10 -0.04 3.22 3.08 3idnB1 ARG 210 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.14 3idnB1 VAL 211 H 0.21 0.81 0.43 -0.55 8.24 9.14 3idnB1 VAL 211 HA 0.12 0.13 0.94 -0.75 4.13 4.56 3idnB1 VAL 211 HB 0.31 -0.02 0.08 -0.04 2.12 2.45 3idnB1 VAL 211 HG13 0.15 0.01 -0.06 -0.04 0.97 1.03 3idnB1 VAL 211 HG23 0.21 0.05 -0.14 -0.04 0.95 1.03 3idnB1 GLU 212 H 0.09 0.21 0.18 -0.55 8.60 8.54 3idnB1 GLU 212 HA 0.13 0.23 0.85 -0.75 4.29 4.75 3idnB1 GLU 212 HB2 0.07 0.02 0.08 -0.04 2.09 2.22 3idnB1 GLU 212 HB3 0.09 0.04 -0.07 -0.04 1.99 2.01 3idnB1 GLU 212 HG2 0.07 -0.02 -0.05 -0.04 2.34 2.30 3idnB1 GLU 212 HG3 0.05 -0.00 -0.08 -0.04 2.34 2.27 3idnB1 PRO 213 HA 0.03 0.09 0.30 -0.51 4.44 4.35 3idnB1 PRO 213 HB2 0.04 0.02 0.09 -0.04 2.28 2.39 3idnB1 PRO 213 HB3 0.02 0.05 0.08 -0.04 2.02 2.13 3idnB1 PRO 213 HG2 0.05 0.06 0.06 -0.04 2.03 2.16 3idnB1 PRO 213 HG3 0.03 0.06 0.01 -0.04 2.03 2.08 3idnB1 PRO 213 HD2 0.08 0.12 0.18 -0.04 3.68 4.01 3idnB1 PRO 213 HD3 0.11 0.19 0.18 -0.04 3.65 4.08