============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. PHE 6 1.000 0.040 13.008 22.572 -99.200 -91.000 PHE 11 1.000 2.272 3.870 23.101 -99.200 -91.000 PHE 20 1.000 8.970 4.932 17.709 -99.200 -91.000 TYR 25 0.840 11.315 -2.423 20.072 -99.200 -91.000 TYR 46 0.840 1.784 14.219 19.290 -99.200 -91.000 HIS 51 0.900 3.077 28.969 20.491 -99.200 -91.000 TRP 53 1.040 7.937 30.057 26.636 -99.200 -91.000 TRP6 53 1.020 8.700 32.266 26.305 -99.200 -91.000 PHE 63 1.000 2.980 20.675 30.841 -99.200 -91.000 PHE 67 1.000 4.283 9.233 32.070 -99.200 -91.000 PHE 69 1.000 6.847 4.561 35.031 -99.200 -91.000 TYR 77 0.840 16.591 -8.306 45.282 -99.200 -91.000 PHE 83 1.000 9.154 6.603 31.676 -99.200 -91.000 PHE 85 1.000 6.111 14.456 29.648 -99.200 -91.000 PHE 86 1.000 12.668 13.999 26.291 -99.200 -91.000 TYR 100 0.840 25.718 12.336 33.055 -99.200 -91.000 PHE 104 1.000 18.415 17.095 32.238 -99.200 -91.000 TYR 109 0.840 20.120 26.161 35.185 -99.200 -91.000 PHE 120 1.000 8.477 8.914 36.731 -99.200 -91.000 PHE 123 1.000 23.547 2.576 39.671 -99.200 -91.000 TYR 124 0.840 23.941 7.162 45.931 -99.200 -91.000 TRP 128 1.040 23.445 12.574 39.435 -99.200 -91.000 TRP6 128 1.020 25.143 11.934 37.912 -99.200 -91.000 HIS 136 0.900 16.205 9.576 42.992 -99.200 -91.000 TRP 152 1.040 8.762 4.955 42.503 -99.200 -91.000 TRP6 152 1.020 10.410 4.652 40.838 -99.200 -91.000 PHE 166 1.000 3.962 24.967 34.373 -99.200 -91.000 TYR 179 0.840 4.290 1.241 41.524 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bqpA1 THR 1 HA 0.01 -0.07 0.18 -0.75 4.39 3.75 1bqpA1 THR 1 HB 0.02 -0.02 -0.05 -0.04 4.32 4.23 1bqpA1 THR 1 HG23 0.02 -0.00 -0.13 -0.04 1.22 1.07 1bqpA1 GLU 2 H 0.02 0.25 0.09 -0.55 8.60 8.41 1bqpA1 GLU 2 HA 0.04 0.15 0.81 -0.75 4.29 4.54 1bqpA1 GLU 2 HB2 0.03 -0.03 0.08 -0.04 2.09 2.13 1bqpA1 GLU 2 HB3 0.08 0.01 0.00 -0.04 1.99 2.04 1bqpA1 GLU 2 HG2 0.06 0.07 -0.02 -0.04 2.34 2.42 1bqpA1 GLU 2 HG3 0.04 0.00 -0.35 -0.04 2.34 1.99 1bqpA1 THR 3 H 0.04 0.26 0.16 -0.55 8.28 8.20 1bqpA1 THR 3 HA 0.05 0.22 0.89 -0.75 4.39 4.79 1bqpA1 THR 3 HB 0.04 0.03 0.07 -0.04 4.32 4.41 1bqpA1 THR 3 HG23 0.03 0.01 -0.21 -0.04 1.22 1.01 1bqpA1 THR 4 H 0.06 0.32 0.18 -0.55 8.28 8.29 1bqpA1 THR 4 HA 0.09 0.15 0.76 -0.75 4.39 4.63 1bqpA1 THR 4 HB 0.09 -0.02 0.09 -0.04 4.32 4.44 1bqpA1 THR 4 HG23 0.20 0.02 -0.10 -0.04 1.22 1.30 1bqpA1 SER 5 H 0.09 0.30 0.18 -0.55 8.46 8.48 1bqpA1 SER 5 HA -0.08 0.18 0.81 -0.75 4.49 4.65 1bqpA1 SER 5 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.88 1bqpA1 SER 5 HB3 -0.04 0.03 0.09 -0.04 3.93 3.96 1bqpA1 PHE 6 H -0.31 0.40 0.26 -0.55 8.34 8.13 1bqpA1 PHE 6 HA -0.05 0.08 0.39 -0.75 4.62 4.30 1bqpA1 PHE 6 HB2 -0.08 -0.03 0.12 -0.04 3.15 3.12 1bqpA1 PHE 6 HB3 -0.17 0.15 0.04 -0.04 3.06 3.05 1bqpA1 PHE 6 HD2 -0.42 -0.03 -0.28 -0.04 7.28 6.51 1bqpA1 PHE 6 HE2 -0.33 0.02 -0.06 -0.04 7.38 6.97 1bqpA1 PHE 6 HZ -0.15 0.01 -0.02 -0.04 7.32 7.12 1bqpA1 LEU 7 H 0.15 0.32 0.13 -0.55 8.37 8.43 1bqpA1 LEU 7 HA -0.03 0.15 0.63 -0.75 4.35 4.35 1bqpA1 LEU 7 HB2 -0.04 0.09 -0.04 -0.04 1.64 1.61 1bqpA1 LEU 7 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 1bqpA1 LEU 7 HG -0.02 -0.09 -0.35 -0.04 1.64 1.15 1bqpA1 LEU 7 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 1bqpA1 LEU 7 HD23 -0.02 0.00 -0.05 -0.04 0.89 0.79 1bqpA1 ILE 8 H 0.02 0.34 0.02 -0.55 8.25 8.08 1bqpA1 ILE 8 HA -0.07 0.14 0.78 -0.75 4.18 4.28 1bqpA1 ILE 8 HB -0.21 0.04 0.12 -0.04 1.89 1.80 1bqpA1 ILE 8 HG12 0.01 0.06 -0.06 -0.04 1.49 1.46 1bqpA1 ILE 8 HG13 0.20 -0.12 -0.43 -0.04 1.21 0.82 1bqpA1 ILE 8 HG23 -0.62 -0.00 -0.19 -0.04 0.93 0.08 1bqpA1 ILE 8 HD13 0.09 0.01 -0.08 -0.04 0.88 0.85 1bqpA1 THR 9 H -0.08 0.18 0.04 -0.55 8.28 7.88 1bqpA1 THR 9 HA -0.06 0.20 0.84 -0.75 4.39 4.62 1bqpA1 THR 9 HB -0.02 0.03 0.13 -0.04 4.32 4.42 1bqpA1 THR 9 HG23 -0.02 0.00 -0.06 -0.04 1.22 1.10 1bqpA1 LYS 10 H -0.18 0.09 -0.14 -0.55 8.42 7.65 1bqpA1 LYS 10 HA -0.02 0.20 0.65 -0.75 4.32 4.39 1bqpA1 LYS 10 HB2 -0.02 -0.06 -0.29 -0.04 1.87 1.47 1bqpA1 LYS 10 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1bqpA1 LYS 10 HG2 0.03 -0.06 0.02 -0.04 1.46 1.41 1bqpA1 LYS 10 HG3 0.06 -0.01 0.15 -0.04 1.46 1.61 1bqpA1 LYS 10 HD2 0.02 0.05 0.07 -0.04 1.69 1.78 1bqpA1 LYS 10 HD3 0.04 -0.07 0.06 -0.04 1.68 1.67 1bqpA1 LYS 10 HE2 0.09 -0.04 0.15 -0.04 2.99 3.15 1bqpA1 LYS 10 HE3 0.07 0.02 0.31 -0.04 2.99 3.35 1bqpA1 PHE 11 H 0.18 0.38 0.02 -0.55 8.34 8.37 1bqpA1 PHE 11 HA 0.07 0.03 0.47 -0.75 4.62 4.44 1bqpA1 PHE 11 HB2 0.06 -0.00 -0.45 -0.04 3.15 2.71 1bqpA1 PHE 11 HB3 0.08 0.07 -0.12 -0.04 3.06 3.05 1bqpA1 PHE 11 HD2 0.09 0.09 -0.02 -0.04 7.28 7.40 1bqpA1 PHE 11 HE2 0.10 0.03 -0.03 -0.04 7.38 7.44 1bqpA1 PHE 11 HZ 0.12 0.03 -0.02 -0.04 7.32 7.41 1bqpA1 SER 12 H 0.22 0.16 0.10 -0.55 8.46 8.39 1bqpA1 SER 12 HA 0.10 0.15 0.81 -0.75 4.49 4.80 1bqpA1 SER 12 HB2 0.07 -0.05 0.01 -0.04 3.95 3.94 1bqpA1 SER 12 HB3 0.06 0.06 -0.02 -0.04 3.93 3.99 1bqpA1 PRO 13 HA 0.07 0.16 0.08 -0.51 4.44 4.24 1bqpA1 PRO 13 HB2 0.04 0.01 -0.04 -0.04 2.28 2.26 1bqpA1 PRO 13 HB3 0.04 0.07 0.03 -0.04 2.02 2.12 1bqpA1 PRO 13 HG2 0.04 0.05 0.02 -0.04 2.03 2.10 1bqpA1 PRO 13 HG3 0.06 -0.05 -0.14 -0.04 2.03 1.85 1bqpA1 PRO 13 HD2 0.06 0.10 0.12 -0.04 3.68 3.91 1bqpA1 PRO 13 HD3 0.07 0.12 0.08 -0.04 3.65 3.87 1bqpA1 ASP 14 H 0.07 0.08 -0.48 -0.55 8.40 7.52 1bqpA1 ASP 14 HA 0.08 0.22 0.83 -0.75 4.63 5.00 1bqpA1 ASP 14 HB2 0.04 0.00 -0.03 -0.04 2.71 2.68 1bqpA1 ASP 14 HB3 0.05 -0.03 0.17 -0.04 2.70 2.85 1bqpA1 GLN 15 H 0.19 0.33 -0.15 -0.55 8.47 8.30 1bqpA1 GLN 15 HA 0.13 0.07 0.76 -0.75 4.36 4.57 1bqpA1 GLN 15 HB2 0.29 0.19 0.05 -0.04 2.15 2.64 1bqpA1 GLN 15 HB3 0.40 0.04 0.18 -0.04 2.02 2.60 1bqpA1 GLN 15 HG2 0.44 0.02 -0.02 -0.04 2.40 2.80 1bqpA1 GLN 15 HG3 0.17 -0.07 -0.09 -0.04 2.39 2.36 1bqpA1 GLN 15 HE21 0.04 0.04 0.03 -0.04 6.97 7.04 1bqpA1 GLN 15 HE22 0.09 -0.03 -0.03 -0.04 7.69 7.67 1bqpA1 GLN 16 H 0.06 0.27 -0.01 -0.55 8.47 8.25 1bqpA1 GLN 16 HA 0.05 0.23 0.49 -0.75 4.36 4.38 1bqpA1 GLN 16 HB2 0.01 -0.01 0.07 -0.04 2.15 2.19 1bqpA1 GLN 16 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 1bqpA1 GLN 16 HG2 0.05 0.04 -0.08 -0.04 2.40 2.37 1bqpA1 GLN 16 HG3 0.04 0.01 -0.09 -0.04 2.39 2.31 1bqpA1 GLN 16 HE21 0.01 -0.00 0.00 -0.04 6.97 6.94 1bqpA1 GLN 16 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.66 1bqpA1 ASN 17 H -0.00 0.05 -0.21 -0.55 8.53 7.82 1bqpA1 ASN 17 HA -0.18 0.22 0.81 -0.75 4.76 4.86 1bqpA1 ASN 17 HB2 -0.20 -0.03 0.22 -0.04 2.88 2.83 1bqpA1 ASN 17 HB3 -0.06 0.01 0.08 -0.04 2.79 2.78 1bqpA1 ASN 17 HD21 0.04 -0.00 -0.01 -0.04 7.03 7.02 1bqpA1 ASN 17 HD22 0.09 0.02 0.04 -0.04 7.74 7.85 1bqpA1 LEU 18 H -0.11 0.31 -0.50 -0.55 8.37 7.52 1bqpA1 LEU 18 HA -0.25 0.25 1.03 -0.75 4.35 4.62 1bqpA1 LEU 18 HB2 -0.14 -0.01 -0.03 -0.04 1.64 1.41 1bqpA1 LEU 18 HB3 -0.83 0.02 -0.16 -0.04 1.64 0.63 1bqpA1 LEU 18 HG -0.19 0.06 -0.14 -0.04 1.64 1.33 1bqpA1 LEU 18 HD13 0.03 -0.01 -0.18 -0.04 0.93 0.73 1bqpA1 LEU 18 HD23 0.15 -0.03 -0.11 -0.04 0.89 0.85 1bqpA1 ILE 19 H -0.33 0.63 0.24 -0.55 8.25 8.24 1bqpA1 ILE 19 HA -0.19 0.15 0.86 -0.75 4.18 4.25 1bqpA1 ILE 19 HB -0.16 -0.07 0.03 -0.04 1.89 1.65 1bqpA1 ILE 19 HG12 -0.12 0.02 -0.09 -0.04 1.49 1.26 1bqpA1 ILE 19 HG13 -0.20 -0.09 -0.33 -0.04 1.21 0.55 1bqpA1 ILE 19 HG23 -0.07 0.02 -0.14 -0.04 0.93 0.70 1bqpA1 ILE 19 HD13 -0.12 0.03 -0.07 -0.04 0.88 0.69 1bqpA1 PHE 20 H 0.03 0.17 0.15 -0.55 8.34 8.13 1bqpA1 PHE 20 HA -0.01 0.22 0.97 -0.75 4.62 5.05 1bqpA1 PHE 20 HB2 0.01 -0.06 0.09 -0.04 3.15 3.16 1bqpA1 PHE 20 HB3 0.02 0.24 0.02 -0.04 3.06 3.30 1bqpA1 PHE 20 HD2 0.00 0.03 -0.11 -0.04 7.28 7.17 1bqpA1 PHE 20 HE2 -0.03 0.01 -0.13 -0.04 7.38 7.19 1bqpA1 PHE 20 HZ 0.02 -0.06 -0.07 -0.04 7.32 7.17 1bqpA1 GLN 21 H 0.14 0.60 0.35 -0.55 8.47 9.02 1bqpA1 GLN 21 HA 0.06 0.16 0.78 -0.75 4.36 4.61 1bqpA1 GLN 21 HB2 0.02 -0.10 -0.07 -0.04 2.15 1.96 1bqpA1 GLN 21 HB3 0.01 -0.02 0.06 -0.04 2.02 2.03 1bqpA1 GLN 21 HG2 0.01 0.14 -0.23 -0.04 2.40 2.27 1bqpA1 GLN 21 HG3 0.00 -0.05 -0.63 -0.04 2.39 1.67 1bqpA1 GLN 21 HE21 -0.02 0.46 0.08 -0.04 6.97 7.45 1bqpA1 GLN 21 HE22 -0.02 -0.04 -0.07 -0.04 7.69 7.52 1bqpA1 GLY 22 H 0.03 0.13 0.17 -0.55 8.43 8.21 1bqpA1 GLY 22 HA2 0.02 0.01 0.41 -0.51 4.01 3.94 1bqpA1 GLY 22 HA3 0.03 0.06 0.46 -0.51 4.01 4.05 1bqpA1 ASP 23 H 0.05 0.69 0.64 -0.55 8.40 9.23 1bqpA1 ASP 23 HA 0.06 0.12 0.60 -0.75 4.63 4.66 1bqpA1 ASP 23 HB2 0.08 0.08 0.14 -0.04 2.71 2.97 1bqpA1 ASP 23 HB3 0.11 -0.07 0.16 -0.04 2.70 2.86 1bqpA1 GLY 24 H 0.11 0.22 -0.13 -0.55 8.43 8.09 1bqpA1 GLY 24 HA2 0.07 0.30 0.69 -0.51 4.01 4.57 1bqpA1 GLY 24 HA3 0.19 0.01 0.41 -0.51 4.01 4.11 1bqpA1 TYR 25 H -0.24 0.59 0.40 -0.55 8.29 8.49 1bqpA1 TYR 25 HA -1.06 0.05 0.46 -0.75 4.56 3.26 1bqpA1 TYR 25 HB2 -0.30 -0.02 0.17 -0.04 3.06 2.88 1bqpA1 TYR 25 HB3 -0.24 0.14 -0.12 -0.04 2.98 2.72 1bqpA1 TYR 25 HD2 -0.09 0.35 -0.15 -0.04 7.15 7.22 1bqpA1 TYR 25 HE2 -0.03 -0.05 -0.14 -0.04 6.85 6.59 1bqpA1 THR 26 H -0.28 0.22 0.21 -0.55 8.28 7.88 1bqpA1 THR 26 HA -0.18 0.16 1.21 -0.75 4.39 4.83 1bqpA1 THR 26 HB 0.11 0.08 -0.11 -0.04 4.32 4.36 1bqpA1 THR 26 HG23 0.18 -0.04 -0.10 -0.04 1.22 1.22 1bqpA1 THR 27 H 0.02 0.55 0.11 -0.55 8.28 8.42 1bqpA1 THR 27 HA 0.08 0.09 0.59 -0.75 4.39 4.41 1bqpA1 THR 27 HB 0.01 0.01 -0.23 -0.04 4.32 4.06 1bqpA1 THR 27 HG23 0.05 -0.09 -0.05 -0.04 1.22 1.09 1bqpA1 LYS 28 H 0.06 0.13 0.11 -0.55 8.42 8.17 1bqpA1 LYS 28 HA 0.08 0.10 0.68 -0.75 4.32 4.42 1bqpA1 LYS 28 HB2 0.05 -0.01 0.16 -0.04 1.87 2.03 1bqpA1 LYS 28 HB3 0.05 -0.00 0.17 -0.04 1.79 1.97 1bqpA1 LYS 28 HG2 0.05 0.03 -0.03 -0.04 1.46 1.46 1bqpA1 LYS 28 HG3 0.05 0.01 0.12 -0.04 1.46 1.60 1bqpA1 LYS 28 HD2 0.03 -0.01 0.05 -0.04 1.69 1.72 1bqpA1 LYS 28 HD3 0.03 -0.01 0.03 -0.04 1.68 1.70 1bqpA1 LYS 28 HE2 0.02 -0.00 0.01 -0.04 2.99 2.98 1bqpA1 LYS 28 HE3 0.03 0.01 -0.00 -0.04 2.99 2.98 1bqpA1 GLU 29 H 0.11 0.64 0.16 -0.55 8.60 8.96 1bqpA1 GLU 29 HA 0.11 -0.01 0.42 -0.75 4.29 4.05 1bqpA1 GLU 29 HB2 0.06 0.14 -0.55 -0.04 2.09 1.70 1bqpA1 GLU 29 HB3 0.08 0.00 0.03 -0.04 1.99 2.06 1bqpA1 GLU 29 HG2 0.05 0.00 -0.03 -0.04 2.34 2.32 1bqpA1 GLU 29 HG3 0.06 0.00 0.06 -0.04 2.34 2.43 1bqpA1 LYS 30 H 0.08 0.29 -0.48 -0.55 8.42 7.76 1bqpA1 LYS 30 HA 0.20 0.26 1.22 -0.75 4.32 5.24 1bqpA1 LYS 30 HB2 0.02 0.04 -0.01 -0.04 1.87 1.88 1bqpA1 LYS 30 HB3 0.06 0.01 -0.14 -0.04 1.79 1.67 1bqpA1 LYS 30 HG2 0.01 0.02 -0.08 -0.04 1.46 1.38 1bqpA1 LYS 30 HG3 -0.07 -0.03 -0.44 -0.04 1.46 0.89 1bqpA1 LYS 30 HD2 -0.02 -0.02 -0.14 -0.04 1.69 1.47 1bqpA1 LYS 30 HD3 -0.01 0.03 -0.13 -0.04 1.68 1.53 1bqpA1 LYS 30 HE2 0.03 0.01 -0.05 -0.04 2.99 2.93 1bqpA1 LYS 30 HE3 0.02 -0.01 -0.06 -0.04 2.99 2.90 1bqpA1 LEU 31 H -0.19 0.23 0.15 -0.55 8.37 8.01 1bqpA1 LEU 31 HA -0.31 0.16 0.86 -0.75 4.35 4.31 1bqpA1 LEU 31 HB2 -1.26 -0.01 -0.01 -0.04 1.64 0.32 1bqpA1 LEU 31 HB3 -0.80 -0.02 0.15 -0.04 1.64 0.94 1bqpA1 LEU 31 HG -0.17 -0.05 -0.32 -0.04 1.64 1.06 1bqpA1 LEU 31 HD13 0.02 0.05 -0.22 -0.04 0.93 0.73 1bqpA1 LEU 31 HD23 -0.26 -0.00 -0.08 -0.04 0.89 0.50 1bqpA1 THR 32 H -0.42 0.77 0.29 -0.55 8.28 8.36 1bqpA1 THR 32 HA -0.15 0.10 0.95 -0.75 4.39 4.54 1bqpA1 THR 32 HB -1.12 0.07 0.07 -0.04 4.32 3.29 1bqpA1 THR 32 HG23 -0.08 -0.02 -0.26 -0.04 1.22 0.82 1bqpA1 LEU 33 H -0.01 0.14 0.15 -0.55 8.37 8.11 1bqpA1 LEU 33 HA 0.03 0.08 0.58 -0.75 4.35 4.29 1bqpA1 LEU 33 HB2 0.11 -0.04 0.14 -0.04 1.64 1.81 1bqpA1 LEU 33 HB3 0.07 0.09 0.00 -0.04 1.64 1.76 1bqpA1 LEU 33 HG 0.07 0.00 -0.11 -0.04 1.64 1.56 1bqpA1 LEU 33 HD13 0.21 0.01 0.03 -0.04 0.93 1.14 1bqpA1 LEU 33 HD23 0.03 0.04 -0.25 -0.04 0.89 0.67 1bqpA1 THR 34 H 0.05 0.17 0.14 -0.55 8.28 8.09 1bqpA1 THR 34 HA 0.07 0.19 0.57 -0.75 4.39 4.47 1bqpA1 THR 34 HB 0.06 0.04 0.10 -0.04 4.32 4.48 1bqpA1 THR 34 HG23 0.06 -0.01 -0.30 -0.04 1.22 0.93 1bqpA1 LYS 35 H 0.08 0.12 0.08 -0.55 8.42 8.14 1bqpA1 LYS 35 HA 0.07 0.14 0.65 -0.75 4.32 4.43 1bqpA1 LYS 35 HB2 0.07 -0.00 0.00 -0.04 1.87 1.89 1bqpA1 LYS 35 HB3 0.06 -0.03 0.02 -0.04 1.79 1.80 1bqpA1 LYS 35 HG2 0.12 0.01 -0.01 -0.04 1.46 1.54 1bqpA1 LYS 35 HG3 0.18 0.03 -0.11 -0.04 1.46 1.52 1bqpA1 LYS 35 HD2 0.06 0.02 -0.03 -0.04 1.69 1.70 1bqpA1 LYS 35 HD3 0.05 -0.02 -0.04 -0.04 1.68 1.63 1bqpA1 LYS 35 HE2 0.08 0.05 -0.05 -0.04 2.99 3.03 1bqpA1 LYS 35 HE3 -0.03 0.00 -0.03 -0.04 2.99 2.89 1bqpA1 ALA 36 H 0.05 0.16 0.05 -0.55 8.40 8.11 1bqpA1 ALA 36 HA 0.05 0.16 0.60 -0.75 4.34 4.39 1bqpA1 ALA 36 HB3 0.04 0.02 0.19 -0.04 1.41 1.61 1bqpA1 VAL 37 H 0.04 0.54 -0.08 -0.55 8.24 8.19 1bqpA1 VAL 37 HA 0.03 0.14 0.80 -0.75 4.13 4.34 1bqpA1 VAL 37 HB 0.02 0.02 0.03 -0.04 2.12 2.15 1bqpA1 VAL 37 HG13 0.03 -0.02 -0.26 -0.04 0.97 0.68 1bqpA1 VAL 37 HG23 0.03 0.03 -0.19 -0.04 0.95 0.78 1bqpA1 LYS 38 H 0.02 0.11 0.11 -0.55 8.42 8.10 1bqpA1 LYS 38 HA 0.01 0.06 0.43 -0.75 4.32 4.06 1bqpA1 LYS 38 HB2 0.01 0.03 0.06 -0.04 1.87 1.93 1bqpA1 LYS 38 HB3 0.00 -0.02 0.07 -0.04 1.79 1.80 1bqpA1 LYS 38 HG2 0.01 0.01 0.02 -0.04 1.46 1.46 1bqpA1 LYS 38 HG3 0.01 0.00 0.06 -0.04 1.46 1.50 1bqpA1 LYS 38 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1bqpA1 LYS 38 HD3 0.00 -0.01 0.02 -0.04 1.68 1.65 1bqpA1 LYS 38 HE2 0.01 0.01 0.00 -0.04 2.99 2.97 1bqpA1 LYS 38 HE3 0.01 0.00 -0.00 -0.04 2.99 2.96 1bqpA1 ASN 39 H 0.00 0.07 0.16 -0.55 8.53 8.21 1bqpA1 ASN 39 HA 0.01 -0.04 0.41 -0.75 4.76 4.40 1bqpA1 ASN 39 HB2 0.01 0.09 -0.04 -0.04 2.88 2.90 1bqpA1 ASN 39 HB3 0.01 0.00 0.15 -0.04 2.79 2.91 1bqpA1 ASN 39 HD21 0.00 0.01 0.03 -0.04 7.03 7.03 1bqpA1 ASN 39 HD22 0.01 -0.02 0.06 -0.04 7.74 7.75 1bqpA1 THR 40 H 0.02 0.12 -0.03 -0.55 8.28 7.85 1bqpA1 THR 40 HA 0.02 0.25 1.03 -0.75 4.39 4.94 1bqpA1 THR 40 HB 0.03 -0.03 0.18 -0.04 4.32 4.46 1bqpA1 THR 40 HG23 0.02 0.07 -0.13 -0.04 1.22 1.14 1bqpA1 VAL 41 H 0.03 0.35 0.28 -0.55 8.24 8.34 1bqpA1 VAL 41 HA 0.02 0.13 0.63 -0.75 4.13 4.15 1bqpA1 VAL 41 HB 0.00 -0.03 -0.12 -0.04 2.12 1.94 1bqpA1 VAL 41 HG13 -0.00 -0.01 -0.02 -0.04 0.97 0.90 1bqpA1 VAL 41 HG23 -0.03 0.03 -0.10 -0.04 0.95 0.82 1bqpA1 GLY 42 H 0.03 0.33 0.15 -0.55 8.43 8.39 1bqpA1 GLY 42 HA2 0.05 0.02 0.83 -0.51 4.01 4.40 1bqpA1 GLY 42 HA3 0.06 0.51 0.54 -0.51 4.01 4.61 1bqpA1 ARG 43 H 0.07 0.70 0.36 -0.55 8.46 9.04 1bqpA1 ARG 43 HA 0.04 0.16 0.72 -0.75 4.34 4.51 1bqpA1 ARG 43 HB2 0.04 -0.00 -0.10 -0.04 1.90 1.80 1bqpA1 ARG 43 HB3 0.12 0.05 0.06 -0.04 1.80 1.98 1bqpA1 ARG 43 HG2 -0.03 0.11 -0.55 -0.04 1.67 1.16 1bqpA1 ARG 43 HG3 -0.02 -0.09 -0.33 -0.04 1.67 1.19 1bqpA1 ARG 43 HD2 -0.24 0.05 -0.12 -0.04 3.22 2.86 1bqpA1 ARG 43 HD3 -0.16 -0.04 -0.08 -0.04 3.22 2.90 1bqpA1 ALA 44 H 0.00 0.33 0.16 -0.55 8.40 8.35 1bqpA1 ALA 44 HA -0.17 0.37 0.77 -0.75 4.34 4.55 1bqpA1 ALA 44 HB3 -0.09 -0.01 -0.06 -0.04 1.41 1.21 1bqpA1 LEU 45 H -0.23 0.59 0.31 -0.55 8.37 8.50 1bqpA1 LEU 45 HA -0.20 0.15 0.90 -0.75 4.35 4.45 1bqpA1 LEU 45 HB2 -0.14 -0.02 -0.09 -0.04 1.64 1.35 1bqpA1 LEU 45 HB3 -0.14 0.07 0.06 -0.04 1.64 1.59 1bqpA1 LEU 45 HG -0.06 -0.02 -0.24 -0.04 1.64 1.28 1bqpA1 LEU 45 HD13 -0.04 0.03 -0.12 -0.04 0.93 0.76 1bqpA1 LEU 45 HD23 0.02 0.02 -0.23 -0.04 0.89 0.67 1bqpA1 TYR 46 H -0.02 0.15 0.14 -0.55 8.29 8.01 1bqpA1 TYR 46 HA -0.28 0.12 0.72 -0.75 4.56 4.37 1bqpA1 TYR 46 HB2 -0.17 -0.04 0.10 -0.04 3.06 2.91 1bqpA1 TYR 46 HB3 -0.11 0.07 0.11 -0.04 2.98 3.00 1bqpA1 TYR 46 HD2 -0.38 0.11 0.02 -0.04 7.15 6.86 1bqpA1 TYR 46 HE2 -0.28 -0.02 0.01 -0.04 6.85 6.52 1bqpA1 SER 47 H -0.73 0.63 0.23 -0.55 8.46 8.05 1bqpA1 SER 47 HA -0.27 0.05 0.17 -0.75 4.49 3.68 1bqpA1 SER 47 HB2 -0.26 -0.02 -0.07 -0.04 3.95 3.56 1bqpA1 SER 47 HB3 -0.29 0.02 -0.23 -0.04 3.93 3.39 1bqpA1 SER 48 H -0.96 -0.00 -0.12 -0.55 8.46 6.83 1bqpA1 SER 48 HA -0.16 0.18 0.75 -0.75 4.49 4.51 1bqpA1 SER 48 HB2 -0.15 -0.06 0.07 -0.04 3.95 3.78 1bqpA1 SER 48 HB3 -0.09 -0.09 0.09 -0.04 3.93 3.80 1bqpA1 PRO 49 HA -0.03 0.09 0.49 -0.51 4.44 4.48 1bqpA1 PRO 49 HB2 -0.06 -0.04 -0.04 -0.04 2.28 2.10 1bqpA1 PRO 49 HB3 -0.06 -0.01 0.09 -0.04 2.02 2.00 1bqpA1 PRO 49 HG2 -0.07 -0.02 0.09 -0.04 2.03 1.99 1bqpA1 PRO 49 HG3 -0.07 0.11 0.10 -0.04 2.03 2.12 1bqpA1 PRO 49 HD2 -0.07 0.02 0.23 -0.04 3.68 3.81 1bqpA1 PRO 49 HD3 -0.10 0.33 0.31 -0.04 3.65 4.15 1bqpA1 ILE 50 H -0.01 0.22 0.16 -0.55 8.25 8.07 1bqpA1 ILE 50 HA 0.07 0.14 0.80 -0.75 4.18 4.43 1bqpA1 ILE 50 HB 0.01 -0.02 0.05 -0.04 1.89 1.89 1bqpA1 ILE 50 HG12 0.13 -0.04 -0.11 -0.04 1.49 1.43 1bqpA1 ILE 50 HG13 0.13 0.17 -0.65 -0.04 1.21 0.83 1bqpA1 ILE 50 HG23 0.02 -0.02 -0.22 -0.04 0.93 0.67 1bqpA1 ILE 50 HD13 0.13 -0.01 -0.06 -0.04 0.88 0.90 1bqpA1 HIS 51 H 0.13 0.20 0.03 -0.55 8.41 8.22 1bqpA1 HIS 51 HA -0.06 0.07 0.71 -0.75 4.63 4.59 1bqpA1 HIS 51 HB2 -0.02 0.02 0.06 -0.04 3.26 3.28 1bqpA1 HIS 51 HB3 0.00 0.02 0.10 -0.04 3.20 3.28 1bqpA1 HIS 51 HD2 -0.15 -0.06 0.10 -0.04 6.97 6.81 1bqpA1 HIS 51 HE1 -0.07 -0.04 -0.02 -0.04 7.75 7.58 1bqpA1 ILE 52 H 0.12 0.18 0.16 -0.55 8.25 8.17 1bqpA1 ILE 52 HA 0.11 0.15 0.69 -0.75 4.18 4.38 1bqpA1 ILE 52 HB 0.05 0.06 -0.03 -0.04 1.89 1.94 1bqpA1 ILE 52 HG12 0.04 0.01 -0.05 -0.04 1.49 1.45 1bqpA1 ILE 52 HG13 0.15 -0.05 0.06 -0.04 1.21 1.32 1bqpA1 ILE 52 HG23 0.31 0.00 -0.07 -0.04 0.93 1.12 1bqpA1 ILE 52 HD13 -0.12 0.01 -0.09 -0.04 0.88 0.64 1bqpA1 TRP 53 H 0.01 0.21 0.17 -0.55 7.97 7.81 1bqpA1 TRP 53 HA -0.03 0.21 0.53 -0.75 4.62 4.58 1bqpA1 TRP 53 HB2 0.02 0.19 0.09 -0.04 3.23 3.49 1bqpA1 TRP 53 HB3 0.03 0.03 -0.02 -0.04 3.23 3.22 1bqpA1 TRP 53 HD1 0.02 -0.03 -0.15 -0.04 7.22 7.02 1bqpA1 TRP 53 HE1 0.02 0.02 -0.06 -0.04 10.20 10.14 1bqpA1 TRP 53 HE3 0.03 0.10 -0.40 -0.04 7.59 7.28 1bqpA1 TRP 53 HZ2 0.03 0.01 -0.05 -0.04 7.44 7.38 1bqpA1 TRP 53 HZ3 0.03 0.02 -0.16 -0.04 7.13 6.98 1bqpA1 TRP 53 HH2 0.03 0.01 -0.05 -0.04 7.19 7.13 1bqpA1 ASP 54 H 0.31 0.64 0.13 -0.55 8.40 8.93 1bqpA1 ASP 54 HA -0.21 0.14 0.92 -0.75 4.63 4.73 1bqpA1 ASP 54 HB2 -0.26 0.12 -0.16 -0.04 2.71 2.38 1bqpA1 ASP 54 HB3 -0.01 -0.04 0.10 -0.04 2.70 2.72 1bqpA1 ARG 55 H -0.31 0.21 0.11 -0.55 8.46 7.93 1bqpA1 ARG 55 HA 0.45 0.13 0.36 -0.75 4.34 4.53 1bqpA1 ARG 55 HB2 0.14 0.06 0.07 -0.04 1.90 2.13 1bqpA1 ARG 55 HB3 -0.21 0.01 0.13 -0.04 1.80 1.69 1bqpA1 ARG 55 HG2 0.02 0.06 -0.24 -0.04 1.67 1.47 1bqpA1 ARG 55 HG3 0.02 0.04 -0.07 -0.04 1.67 1.62 1bqpA1 ARG 55 HD2 -0.04 0.04 0.01 -0.04 3.22 3.19 1bqpA1 ARG 55 HD3 -0.13 0.02 0.06 -0.04 3.22 3.13 1bqpA1 GLU 56 H 0.01 0.02 -0.15 -0.55 8.60 7.94 1bqpA1 GLU 56 HA 0.04 0.10 0.35 -0.75 4.29 4.03 1bqpA1 GLU 56 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 1bqpA1 GLU 56 HB3 0.03 -0.02 0.04 -0.04 1.99 1.99 1bqpA1 GLU 56 HG2 0.02 0.04 -0.07 -0.04 2.34 2.30 1bqpA1 GLU 56 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 1bqpA1 THR 57 H 0.06 -0.01 -0.14 -0.55 8.28 7.64 1bqpA1 THR 57 HA 0.05 0.22 0.77 -0.75 4.39 4.68 1bqpA1 THR 57 HB 0.04 0.05 0.08 -0.04 4.32 4.44 1bqpA1 THR 57 HG23 0.03 0.00 -0.04 -0.04 1.22 1.17 1bqpA1 GLY 58 H 0.17 0.46 -0.07 -0.55 8.43 8.44 1bqpA1 GLY 58 HA2 0.27 -0.00 0.29 -0.51 4.01 4.06 1bqpA1 GLY 58 HA3 0.12 0.08 0.48 -0.51 4.01 4.18 1bqpA1 ASN 59 H 0.12 -0.09 -0.34 -0.55 8.53 7.67 1bqpA1 ASN 59 HA 0.09 0.14 0.48 -0.75 4.76 4.72 1bqpA1 ASN 59 HB2 0.06 -0.11 -0.02 -0.04 2.88 2.77 1bqpA1 ASN 59 HB3 0.07 0.08 -0.06 -0.04 2.79 2.83 1bqpA1 ASN 59 HD21 0.03 0.02 -0.02 -0.04 7.03 7.03 1bqpA1 ASN 59 HD22 0.03 -0.03 -0.03 -0.04 7.74 7.66 1bqpA1 VAL 60 H 0.12 0.23 0.21 -0.55 8.24 8.25 1bqpA1 VAL 60 HA 0.26 0.15 1.02 -0.75 4.13 4.81 1bqpA1 VAL 60 HB 0.19 -0.02 0.07 -0.04 2.12 2.32 1bqpA1 VAL 60 HG13 0.21 0.04 -0.01 -0.04 0.97 1.17 1bqpA1 VAL 60 HG23 0.05 0.02 -0.13 -0.04 0.95 0.85 1bqpA1 ALA 61 H 0.21 0.76 0.33 -0.55 8.40 9.15 1bqpA1 ALA 61 HA 0.14 0.03 0.66 -0.75 4.34 4.41 1bqpA1 ALA 61 HB3 0.17 0.02 0.11 -0.04 1.41 1.67 1bqpA1 ASN 62 H 0.14 0.15 0.28 -0.55 8.53 8.55 1bqpA1 ASN 62 HA 0.15 0.15 0.82 -0.75 4.76 5.14 1bqpA1 ASN 62 HB2 0.06 -0.00 0.22 -0.04 2.88 3.12 1bqpA1 ASN 62 HB3 0.02 0.05 0.13 -0.04 2.79 2.95 1bqpA1 ASN 62 HD21 0.02 -0.01 0.08 -0.04 7.03 7.08 1bqpA1 ASN 62 HD22 0.04 0.05 0.12 -0.04 7.74 7.91 1bqpA1 PHE 63 H -0.12 0.35 0.37 -0.55 8.34 8.39 1bqpA1 PHE 63 HA 0.04 0.17 0.75 -0.75 4.62 4.83 1bqpA1 PHE 63 HB2 0.05 0.02 0.10 -0.04 3.15 3.27 1bqpA1 PHE 63 HB3 0.08 0.08 -0.28 -0.04 3.06 2.89 1bqpA1 PHE 63 HD2 0.06 0.07 -0.30 -0.04 7.28 7.06 1bqpA1 PHE 63 HE2 -0.10 0.01 -0.18 -0.04 7.38 7.07 1bqpA1 PHE 63 HZ 0.07 -0.00 -0.17 -0.04 7.32 7.18 1bqpA1 VAL 64 H 0.19 0.33 0.23 -0.55 8.24 8.44 1bqpA1 VAL 64 HA 0.04 0.28 0.84 -0.75 4.13 4.53 1bqpA1 VAL 64 HB -0.03 -0.00 0.04 -0.04 2.12 2.09 1bqpA1 VAL 64 HG13 -0.01 -0.01 -0.00 -0.04 0.97 0.90 1bqpA1 VAL 64 HG23 -0.04 0.00 -0.11 -0.04 0.95 0.75 1bqpA1 THR 65 H -0.01 0.68 0.40 -0.55 8.28 8.80 1bqpA1 THR 65 HA -0.09 0.16 0.91 -0.75 4.39 4.63 1bqpA1 THR 65 HB -0.10 0.02 -0.09 -0.04 4.32 4.10 1bqpA1 THR 65 HG23 -0.64 0.01 -0.04 -0.04 1.22 0.51 1bqpA1 SER 66 H -0.03 0.29 0.25 -0.55 8.46 8.43 1bqpA1 SER 66 HA -0.19 0.38 1.03 -0.75 4.49 4.95 1bqpA1 SER 66 HB2 -0.05 -0.05 0.08 -0.04 3.95 3.90 1bqpA1 SER 66 HB3 -0.09 0.06 0.13 -0.04 3.93 3.99 1bqpA1 PHE 67 H -0.38 0.56 0.37 -0.55 8.34 8.33 1bqpA1 PHE 67 HA 0.06 0.12 0.60 -0.75 4.62 4.64 1bqpA1 PHE 67 HB2 0.18 0.03 0.06 -0.04 3.15 3.38 1bqpA1 PHE 67 HB3 0.12 0.09 -0.02 -0.04 3.06 3.21 1bqpA1 PHE 67 HD2 0.07 -0.00 -0.40 -0.04 7.28 6.91 1bqpA1 PHE 67 HE2 -0.19 -0.01 -0.19 -0.04 7.38 6.95 1bqpA1 PHE 67 HZ 0.37 -0.00 -0.16 -0.04 7.32 7.49 1bqpA1 THR 68 H 0.28 0.29 0.22 -0.55 8.28 8.52 1bqpA1 THR 68 HA -0.03 0.42 1.14 -0.75 4.39 5.18 1bqpA1 THR 68 HB 0.09 -0.03 0.16 -0.04 4.32 4.49 1bqpA1 THR 68 HG23 -0.03 0.01 -0.14 -0.04 1.22 1.01 1bqpA1 PHE 69 H -0.22 0.44 0.31 -0.55 8.34 8.31 1bqpA1 PHE 69 HA -0.06 0.20 0.86 -0.75 4.62 4.87 1bqpA1 PHE 69 HB2 -0.51 0.00 0.09 -0.04 3.15 2.69 1bqpA1 PHE 69 HB3 -0.31 0.02 -0.11 -0.04 3.06 2.62 1bqpA1 PHE 69 HD2 -0.26 0.01 -0.26 -0.04 7.28 6.73 1bqpA1 PHE 69 HE2 -0.48 -0.01 -0.16 -0.04 7.38 6.68 1bqpA1 PHE 69 HZ -0.90 -0.00 -0.13 -0.04 7.32 6.25 1bqpA1 VAL 70 H 0.09 0.29 0.15 -0.55 8.24 8.22 1bqpA1 VAL 70 HA -0.07 0.29 0.75 -0.75 4.13 4.35 1bqpA1 VAL 70 HB 0.03 -0.03 -0.02 -0.04 2.12 2.06 1bqpA1 VAL 70 HG13 0.02 -0.01 -0.35 -0.04 0.97 0.59 1bqpA1 VAL 70 HG23 -0.01 0.00 -0.38 -0.04 0.95 0.52 1bqpA1 ILE 71 H 0.09 0.28 0.12 -0.55 8.25 8.18 1bqpA1 ILE 71 HA 0.14 0.20 0.81 -0.75 4.18 4.57 1bqpA1 ILE 71 HB 0.22 -0.01 0.06 -0.04 1.89 2.12 1bqpA1 ILE 71 HG12 0.24 0.07 -0.06 -0.04 1.49 1.70 1bqpA1 ILE 71 HG13 0.43 -0.03 -0.27 -0.04 1.21 1.30 1bqpA1 ILE 71 HG23 0.15 -0.01 -0.19 -0.04 0.93 0.84 1bqpA1 ILE 71 HD13 0.50 -0.00 -0.13 -0.04 0.88 1.21 1bqpA1 ASN 72 H 0.07 0.29 -0.05 -0.55 8.53 8.30 1bqpA1 ASN 72 HA 0.03 0.09 0.81 -0.75 4.76 4.93 1bqpA1 ASN 72 HB2 0.04 -0.00 -0.03 -0.04 2.88 2.85 1bqpA1 ASN 72 HB3 0.04 0.02 0.02 -0.04 2.79 2.82 1bqpA1 ASN 72 HD21 0.02 0.08 -0.01 -0.04 7.03 7.08 1bqpA1 ASN 72 HD22 0.03 -0.03 -0.15 -0.04 7.74 7.55 1bqpA1 ALA 73 H 0.02 0.14 -0.09 -0.55 8.40 7.92 1bqpA1 ALA 73 HA 0.04 0.23 0.81 -0.75 4.34 4.67 1bqpA1 ALA 73 HB3 0.03 0.03 -0.13 -0.04 1.41 1.30 1bqpA1 PRO 74 HA 0.03 0.11 0.55 -0.51 4.44 4.62 1bqpA1 PRO 74 HB2 0.04 0.02 -0.00 -0.04 2.28 2.30 1bqpA1 PRO 74 HB3 0.03 0.04 0.09 -0.04 2.02 2.14 1bqpA1 PRO 74 HG2 0.04 -0.00 0.10 -0.04 2.03 2.12 1bqpA1 PRO 74 HG3 0.04 0.10 0.10 -0.04 2.03 2.22 1bqpA1 PRO 74 HD2 0.04 0.10 0.27 -0.04 3.68 4.05 1bqpA1 PRO 74 HD3 0.04 0.21 0.10 -0.04 3.65 3.96 1bqpA1 ASN 75 H 0.05 0.21 -0.19 -0.55 8.53 8.06 1bqpA1 ASN 75 HA 0.09 0.18 0.81 -0.75 4.76 5.10 1bqpA1 ASN 75 HB2 0.07 0.06 0.05 -0.04 2.88 3.02 1bqpA1 ASN 75 HB3 0.08 0.16 0.22 -0.04 2.79 3.21 1bqpA1 ASN 75 HD21 0.09 0.03 0.01 -0.04 7.03 7.12 1bqpA1 ASN 75 HD22 0.07 0.06 0.04 -0.04 7.74 7.87 1bqpA1 SER 76 H 0.08 0.25 -0.09 -0.55 8.46 8.15 1bqpA1 SER 76 HA -0.10 0.05 0.14 -0.75 4.49 3.83 1bqpA1 SER 76 HB2 -0.39 0.02 0.07 -0.04 3.95 3.61 1bqpA1 SER 76 HB3 -0.11 0.06 0.05 -0.04 3.93 3.89 1bqpA1 TYR 77 H 0.22 -0.07 -0.57 -0.55 8.29 7.32 1bqpA1 TYR 77 HA 0.00 0.22 0.78 -0.75 4.56 4.81 1bqpA1 TYR 77 HB2 0.01 -0.03 0.02 -0.04 3.06 3.02 1bqpA1 TYR 77 HB3 0.00 0.04 0.04 -0.04 2.98 3.02 1bqpA1 TYR 77 HD2 -0.00 -0.02 -0.03 -0.04 7.15 7.06 1bqpA1 TYR 77 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1bqpA1 ASN 78 H 0.14 0.04 -0.11 -0.55 8.53 8.05 1bqpA1 ASN 78 HA 0.15 0.17 0.77 -0.75 4.76 5.10 1bqpA1 ASN 78 HB2 0.10 -0.05 0.20 -0.04 2.88 3.09 1bqpA1 ASN 78 HB3 0.12 0.01 0.05 -0.04 2.79 2.93 1bqpA1 ASN 78 HD21 0.10 0.00 -0.03 -0.04 7.03 7.05 1bqpA1 ASN 78 HD22 0.15 0.03 -0.01 -0.04 7.74 7.86 1bqpA1 VAL 79 H 0.14 0.36 0.06 -0.55 8.24 8.25 1bqpA1 VAL 79 HA 0.09 0.14 0.94 -0.75 4.13 4.55 1bqpA1 VAL 79 HB 0.09 0.11 -0.02 -0.04 2.12 2.25 1bqpA1 VAL 79 HG13 0.09 -0.03 -0.16 -0.04 0.97 0.83 1bqpA1 VAL 79 HG23 -0.00 0.03 -0.36 -0.04 0.95 0.58 1bqpA1 ALA 80 H 0.09 0.33 0.15 -0.55 8.40 8.43 1bqpA1 ALA 80 HA 0.19 0.06 0.36 -0.75 4.34 4.19 1bqpA1 ALA 80 HB3 -0.17 0.02 -0.06 -0.04 1.41 1.15 1bqpA1 ASP 81 H 0.10 0.11 0.17 -0.55 8.40 8.23 1bqpA1 ASP 81 HA 0.14 0.03 0.37 -0.75 4.63 4.42 1bqpA1 ASP 81 HB2 0.08 0.08 0.02 -0.04 2.71 2.85 1bqpA1 ASP 81 HB3 0.13 0.10 -0.17 -0.04 2.70 2.72 1bqpA1 GLY 82 H 0.17 0.12 0.19 -0.55 8.43 8.36 1bqpA1 GLY 82 HA2 0.30 0.06 0.36 -0.51 4.01 4.22 1bqpA1 GLY 82 HA3 0.24 0.20 0.97 -0.51 4.01 4.91 1bqpA1 PHE 83 H 0.37 0.56 0.33 -0.55 8.34 9.05 1bqpA1 PHE 83 HA 0.05 0.14 0.78 -0.75 4.62 4.83 1bqpA1 PHE 83 HB2 0.00 0.01 -0.10 -0.04 3.15 3.02 1bqpA1 PHE 83 HB3 -0.04 -0.02 0.07 -0.04 3.06 3.02 1bqpA1 PHE 83 HD2 -0.09 -0.04 -0.15 -0.04 7.28 6.96 1bqpA1 PHE 83 HE2 -0.21 -0.01 -0.13 -0.04 7.38 6.99 1bqpA1 PHE 83 HZ -0.63 -0.01 -0.13 -0.04 7.32 6.51 1bqpA1 THR 84 H -0.53 0.27 0.21 -0.55 8.28 7.68 1bqpA1 THR 84 HA 0.02 0.30 0.93 -0.75 4.39 4.88 1bqpA1 THR 84 HB 0.01 0.02 -0.11 -0.04 4.32 4.20 1bqpA1 THR 84 HG23 0.01 -0.03 -0.31 -0.04 1.22 0.85 1bqpA1 PHE 85 H 0.16 0.49 0.32 -0.55 8.34 8.76 1bqpA1 PHE 85 HA -0.30 0.17 0.83 -0.75 4.62 4.56 1bqpA1 PHE 85 HB2 -0.07 0.00 0.01 -0.04 3.15 3.06 1bqpA1 PHE 85 HB3 0.16 -0.05 0.14 -0.04 3.06 3.27 1bqpA1 PHE 85 HD2 -0.10 -0.03 -0.11 -0.04 7.28 7.00 1bqpA1 PHE 85 HE2 -0.03 -0.02 -0.11 -0.04 7.38 7.18 1bqpA1 PHE 85 HZ -0.12 -0.00 -0.08 -0.04 7.32 7.08 1bqpA1 PHE 86 H -1.08 0.25 0.14 -0.55 8.34 7.09 1bqpA1 PHE 86 HA -0.26 0.27 1.10 -0.75 4.62 4.98 1bqpA1 PHE 86 HB2 -0.25 0.06 -0.05 -0.04 3.15 2.86 1bqpA1 PHE 86 HB3 -0.25 -0.08 -0.24 -0.04 3.06 2.45 1bqpA1 PHE 86 HD2 -0.28 -0.02 -0.31 -0.04 7.28 6.62 1bqpA1 PHE 86 HE2 -0.21 0.01 -0.09 -0.04 7.38 7.05 1bqpA1 PHE 86 HZ -0.18 -0.00 -0.15 -0.04 7.32 6.95 1bqpA1 ILE 87 H -0.00 0.70 0.32 -0.55 8.25 8.72 1bqpA1 ILE 87 HA -0.26 0.13 0.84 -0.75 4.18 4.13 1bqpA1 ILE 87 HB -0.02 -0.06 0.21 -0.04 1.89 1.97 1bqpA1 ILE 87 HG12 -0.25 0.06 -0.11 -0.04 1.49 1.15 1bqpA1 ILE 87 HG13 -0.16 -0.08 -0.42 -0.04 1.21 0.52 1bqpA1 ILE 87 HG23 -0.08 0.01 -0.07 -0.04 0.93 0.75 1bqpA1 ILE 87 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.67 1bqpA1 ALA 88 H -0.04 0.22 0.15 -0.55 8.40 8.19 1bqpA1 ALA 88 HA 0.01 0.38 0.95 -0.75 4.34 4.92 1bqpA1 ALA 88 HB3 0.07 -0.00 -0.01 -0.04 1.41 1.43 1bqpA1 PRO 89 HA -0.01 0.04 0.52 -0.51 4.44 4.47 1bqpA1 PRO 89 HB2 -0.03 -0.05 -0.03 -0.04 2.28 2.13 1bqpA1 PRO 89 HB3 -0.02 -0.03 0.12 -0.04 2.02 2.05 1bqpA1 PRO 89 HG2 -0.02 0.10 0.04 -0.04 2.03 2.11 1bqpA1 PRO 89 HG3 0.00 0.03 0.11 -0.04 2.03 2.12 1bqpA1 PRO 89 HD2 -0.04 0.05 0.18 -0.04 3.68 3.83 1bqpA1 PRO 89 HD3 -0.02 0.49 0.27 -0.04 3.65 4.35 1bqpA1 VAL 90 H -0.04 0.10 0.19 -0.55 8.24 7.94 1bqpA1 VAL 90 HA -0.05 0.16 0.32 -0.75 4.13 3.81 1bqpA1 VAL 90 HB -0.06 0.07 0.11 -0.04 2.12 2.20 1bqpA1 VAL 90 HG13 -0.06 -0.00 0.11 -0.04 0.97 0.98 1bqpA1 VAL 90 HG23 -0.05 -0.01 0.04 -0.04 0.95 0.89 1bqpA1 ASP 91 H -0.04 -0.01 -0.32 -0.55 8.40 7.49 1bqpA1 ASP 91 HA -0.04 0.22 0.62 -0.75 4.63 4.67 1bqpA1 ASP 91 HB2 -0.04 0.02 0.11 -0.04 2.71 2.77 1bqpA1 ASP 91 HB3 -0.04 -0.05 0.01 -0.04 2.70 2.58 1bqpA1 THR 92 H -0.03 0.43 -0.57 -0.55 8.28 7.56 1bqpA1 THR 92 HA -0.06 -0.04 0.27 -0.75 4.39 3.81 1bqpA1 THR 92 HB -0.01 0.01 0.01 -0.04 4.32 4.28 1bqpA1 THR 92 HG23 0.09 0.01 -0.12 -0.04 1.22 1.15 1bqpA1 LYS 93 H -0.09 0.21 0.16 -0.55 8.42 8.14 1bqpA1 LYS 93 HA -0.05 0.13 0.67 -0.75 4.32 4.31 1bqpA1 LYS 93 HB2 -0.06 -0.05 0.00 -0.04 1.87 1.72 1bqpA1 LYS 93 HB3 -0.05 -0.00 0.06 -0.04 1.79 1.75 1bqpA1 LYS 93 HG2 -0.04 0.01 -0.02 -0.04 1.46 1.37 1bqpA1 LYS 93 HG3 -0.04 0.26 -0.36 -0.04 1.46 1.27 1bqpA1 LYS 93 HD2 -0.04 -0.05 -0.01 -0.04 1.69 1.55 1bqpA1 LYS 93 HD3 -0.03 -0.03 -0.03 -0.04 1.68 1.54 1bqpA1 LYS 93 HE2 -0.04 0.07 -0.04 -0.04 2.99 2.94 1bqpA1 LYS 93 HE3 -0.05 -0.01 -0.04 -0.04 2.99 2.86 1bqpA1 PRO 94 HA -0.16 0.16 0.39 -0.51 4.44 4.32 1bqpA1 PRO 94 HB2 -0.06 -0.01 0.02 -0.04 2.28 2.19 1bqpA1 PRO 94 HB3 -0.07 -0.01 0.02 -0.04 2.02 1.92 1bqpA1 PRO 94 HG2 -0.03 -0.07 0.02 -0.04 2.03 1.92 1bqpA1 PRO 94 HG3 -0.05 0.03 -0.05 -0.04 2.03 1.91 1bqpA1 PRO 94 HD2 -0.05 0.08 0.15 -0.04 3.68 3.83 1bqpA1 PRO 94 HD3 -0.04 0.15 0.15 -0.04 3.65 3.87 1bqpA1 GLN 95 H -0.18 0.53 -0.00 -0.55 8.47 8.27 1bqpA1 GLN 95 HA -0.12 0.16 0.64 -0.75 4.36 4.29 1bqpA1 GLN 95 HB2 -0.20 -0.11 -0.63 -0.04 2.15 1.17 1bqpA1 GLN 95 HB3 -0.15 -0.17 -0.23 -0.04 2.02 1.43 1bqpA1 GLN 95 HG2 -0.25 0.19 -0.20 -0.04 2.40 2.10 1bqpA1 GLN 95 HG3 -0.26 0.10 -0.32 -0.04 2.39 1.87 1bqpA1 GLN 95 HE21 -0.10 -0.11 -0.12 -0.04 6.97 6.60 1bqpA1 GLN 95 HE22 -0.15 0.47 -0.17 -0.04 7.69 7.80 1bqpA1 THR 96 H -0.14 0.20 -0.04 -0.55 8.28 7.76 1bqpA1 THR 96 HA -0.08 0.02 0.31 -0.75 4.39 3.88 1bqpA1 THR 96 HB -0.37 0.10 0.17 -0.04 4.32 4.18 1bqpA1 THR 96 HG23 -0.18 0.02 -0.02 -0.04 1.22 1.01 1bqpA1 GLY 97 H 0.01 0.09 0.08 -0.55 8.43 8.07 1bqpA1 GLY 97 HA2 0.04 0.13 0.53 -0.51 4.01 4.20 1bqpA1 GLY 97 HA3 0.04 0.06 0.29 -0.51 4.01 3.90 1bqpA1 GLY 98 H 0.06 0.23 0.09 -0.55 8.43 8.27 1bqpA1 GLY 98 HA2 0.04 0.07 0.35 -0.51 4.01 3.95 1bqpA1 GLY 98 HA3 0.09 0.04 0.42 -0.51 4.01 4.05 1bqpA1 GLY 99 H 0.14 0.15 0.17 -0.55 8.43 8.34 1bqpA1 GLY 99 HA2 0.20 0.08 0.24 -0.51 4.01 4.02 1bqpA1 GLY 99 HA3 0.29 0.02 0.30 -0.51 4.01 4.10 1bqpA1 TYR 100 H 0.27 0.43 -0.61 -0.55 8.29 7.83 1bqpA1 TYR 100 HA -0.06 0.09 0.46 -0.75 4.56 4.30 1bqpA1 TYR 100 HB2 -0.01 0.19 -0.24 -0.04 3.06 2.96 1bqpA1 TYR 100 HB3 -0.04 0.11 0.03 -0.04 2.98 3.04 1bqpA1 TYR 100 HD2 -0.07 0.04 -0.24 -0.04 7.15 6.84 1bqpA1 TYR 100 HE2 -0.07 -0.10 -0.26 -0.04 6.85 6.38 1bqpA1 LEU 101 H 0.12 0.44 -0.50 -0.55 8.37 7.89 1bqpA1 LEU 101 HA 0.05 0.07 0.14 -0.75 4.35 3.86 1bqpA1 LEU 101 HB2 0.05 0.08 -0.26 -0.04 1.64 1.47 1bqpA1 LEU 101 HB3 0.02 -0.02 -0.06 -0.04 1.64 1.54 1bqpA1 LEU 101 HG 0.12 0.14 -0.43 -0.04 1.64 1.42 1bqpA1 LEU 101 HD13 0.12 -0.01 -0.22 -0.04 0.93 0.77 1bqpA1 LEU 101 HD23 0.13 0.04 -0.31 -0.04 0.89 0.70 1bqpA1 GLY 102 H 0.02 0.42 -0.43 -0.55 8.43 7.90 1bqpA1 GLY 102 HA2 -0.08 0.17 -0.11 -0.51 4.01 3.47 1bqpA1 GLY 102 HA3 -0.11 0.04 0.39 -0.51 4.01 3.81 1bqpA1 VAL 103 H -0.19 0.27 -0.34 -0.55 8.24 7.42 1bqpA1 VAL 103 HA -0.58 0.23 0.85 -0.75 4.13 3.87 1bqpA1 VAL 103 HB -1.09 -0.04 -0.13 -0.04 2.12 0.82 1bqpA1 VAL 103 HG13 -0.87 0.03 -0.29 -0.04 0.97 -0.21 1bqpA1 VAL 103 HG23 -0.31 -0.00 -0.23 -0.04 0.95 0.36 1bqpA1 PHE 104 H -0.05 0.33 0.09 -0.55 8.34 8.15 1bqpA1 PHE 104 HA -0.13 0.25 0.85 -0.75 4.62 4.84 1bqpA1 PHE 104 HB2 -0.06 0.06 -0.06 -0.04 3.15 3.04 1bqpA1 PHE 104 HB3 -0.10 -0.12 0.05 -0.04 3.06 2.85 1bqpA1 PHE 104 HD2 -0.12 0.03 -0.23 -0.04 7.28 6.92 1bqpA1 PHE 104 HE2 -0.09 -0.03 -0.17 -0.04 7.38 7.04 1bqpA1 PHE 104 HZ -0.06 0.05 -0.37 -0.04 7.32 6.90 1bqpA1 ASN 105 H 0.05 0.13 0.16 -0.55 8.53 8.32 1bqpA1 ASN 105 HA -0.46 0.18 0.95 -0.75 4.76 4.68 1bqpA1 ASN 105 HB2 -0.10 0.03 -0.01 -0.04 2.88 2.75 1bqpA1 ASN 105 HB3 -0.19 0.01 0.12 -0.04 2.79 2.69 1bqpA1 ASN 105 HD21 -0.11 0.11 -0.16 -0.04 7.03 6.84 1bqpA1 ASN 105 HD22 -0.07 0.00 -0.08 -0.04 7.74 7.55 1bqpA1 SER 106 H 0.00 0.19 0.20 -0.55 8.46 8.31 1bqpA1 SER 106 HA 0.13 0.12 0.40 -0.75 4.49 4.39 1bqpA1 SER 106 HB2 0.02 -0.06 0.20 -0.04 3.95 4.07 1bqpA1 SER 106 HB3 -0.04 0.18 -0.15 -0.04 3.93 3.88 1bqpA1 ALA 107 H 0.03 0.19 0.14 -0.55 8.40 8.22 1bqpA1 ALA 107 HA -0.26 -0.05 0.75 -0.75 4.34 4.03 1bqpA1 ALA 107 HB3 0.08 0.04 0.02 -0.04 1.41 1.50 1bqpA1 GLU 108 H -0.01 -0.06 -0.08 -0.55 8.60 7.91 1bqpA1 GLU 108 HA 0.03 0.18 0.72 -0.75 4.29 4.47 1bqpA1 GLU 108 HB2 0.02 -0.06 0.00 -0.04 2.09 2.01 1bqpA1 GLU 108 HB3 0.04 0.08 0.02 -0.04 1.99 2.09 1bqpA1 GLU 108 HG2 0.03 0.03 0.02 -0.04 2.34 2.39 1bqpA1 GLU 108 HG3 0.04 0.07 0.03 -0.04 2.34 2.43 1bqpA1 TYR 109 H 0.14 0.11 0.13 -0.55 8.29 8.12 1bqpA1 TYR 109 HA -0.06 0.27 0.46 -0.75 4.56 4.48 1bqpA1 TYR 109 HB2 -0.03 0.04 0.10 -0.04 3.06 3.13 1bqpA1 TYR 109 HB3 -0.02 -0.06 0.18 -0.04 2.98 3.04 1bqpA1 TYR 109 HD2 -0.03 0.00 -0.09 -0.04 7.15 6.99 1bqpA1 TYR 109 HE2 -0.01 -0.01 -0.07 -0.04 6.85 6.72 1bqpA1 ASP 110 H -0.36 0.74 0.34 -0.55 8.40 8.58 1bqpA1 ASP 110 HA -0.07 0.14 1.01 -0.75 4.63 4.96 1bqpA1 ASP 110 HB2 -0.06 0.06 -0.05 -0.04 2.71 2.62 1bqpA1 ASP 110 HB3 -0.09 0.01 0.23 -0.04 2.70 2.81 1bqpA1 LYS 111 H -0.04 0.25 0.08 -0.55 8.42 8.15 1bqpA1 LYS 111 HA -0.19 0.09 0.39 -0.75 4.32 3.85 1bqpA1 LYS 111 HB2 0.05 0.05 0.06 -0.04 1.87 1.99 1bqpA1 LYS 111 HB3 0.18 0.04 0.08 -0.04 1.79 2.05 1bqpA1 LYS 111 HG2 0.06 -0.02 0.13 -0.04 1.46 1.58 1bqpA1 LYS 111 HG3 0.02 0.01 -0.02 -0.04 1.46 1.43 1bqpA1 LYS 111 HD2 0.06 0.01 0.01 -0.04 1.69 1.72 1bqpA1 LYS 111 HD3 0.06 0.02 -0.01 -0.04 1.68 1.71 1bqpA1 LYS 111 HE2 0.08 0.02 0.00 -0.04 2.99 3.05 1bqpA1 LYS 111 HE3 0.18 0.00 0.01 -0.04 2.99 3.14 1bqpA1 THR 112 H -0.04 0.05 -0.28 -0.55 8.28 7.46 1bqpA1 THR 112 HA -0.01 0.13 0.39 -0.75 4.39 4.15 1bqpA1 THR 112 HB -0.02 0.05 0.07 -0.04 4.32 4.38 1bqpA1 THR 112 HG23 -0.01 -0.01 0.00 -0.04 1.22 1.16 1bqpA1 THR 113 H -0.07 0.35 -0.37 -0.55 8.28 7.64 1bqpA1 THR 113 HA -0.05 0.10 0.52 -0.75 4.39 4.20 1bqpA1 THR 113 HB 0.00 -0.01 0.16 -0.04 4.32 4.43 1bqpA1 THR 113 HG23 -0.02 -0.01 -0.01 -0.04 1.22 1.14 1bqpA1 GLN 114 H -0.05 0.16 -0.13 -0.55 8.47 7.91 1bqpA1 GLN 114 HA 0.01 -0.02 0.29 -0.75 4.36 3.89 1bqpA1 GLN 114 HB2 -0.00 0.12 -0.20 -0.04 2.15 2.03 1bqpA1 GLN 114 HB3 0.03 -0.06 0.18 -0.04 2.02 2.13 1bqpA1 GLN 114 HG2 0.04 -0.05 0.06 -0.04 2.40 2.41 1bqpA1 GLN 114 HG3 0.01 0.20 -0.02 -0.04 2.39 2.54 1bqpA1 GLN 114 HE21 0.01 -0.07 -0.01 -0.04 6.97 6.85 1bqpA1 GLN 114 HE22 0.00 0.15 -0.10 -0.04 7.69 7.70 1bqpA1 THR 115 H 0.04 0.02 -0.10 -0.55 8.28 7.69 1bqpA1 THR 115 HA 0.01 0.47 1.13 -0.75 4.39 5.25 1bqpA1 THR 115 HB -0.13 -0.14 -0.05 -0.04 4.32 3.96 1bqpA1 THR 115 HG23 -0.25 -0.02 -0.31 -0.04 1.22 0.60 1bqpA1 VAL 116 H 0.06 0.63 0.35 -0.55 8.24 8.73 1bqpA1 VAL 116 HA 0.16 0.26 1.02 -0.75 4.13 4.82 1bqpA1 VAL 116 HB 0.08 -0.03 0.15 -0.04 2.12 2.29 1bqpA1 VAL 116 HG13 0.13 0.00 -0.09 -0.04 0.97 0.97 1bqpA1 VAL 116 HG23 0.07 -0.01 -0.07 -0.04 0.95 0.90 1bqpA1 ALA 117 H 0.21 0.64 0.33 -0.55 8.40 9.04 1bqpA1 ALA 117 HA 0.13 0.31 0.98 -0.75 4.34 5.01 1bqpA1 ALA 117 HB3 0.14 -0.02 -0.15 -0.04 1.41 1.34 1bqpA1 VAL 118 H 0.15 0.62 0.31 -0.55 8.24 8.77 1bqpA1 VAL 118 HA 0.01 0.26 1.06 -0.75 4.13 4.70 1bqpA1 VAL 118 HB 0.24 -0.08 0.21 -0.04 2.12 2.45 1bqpA1 VAL 118 HG13 -0.16 0.01 -0.06 -0.04 0.97 0.72 1bqpA1 VAL 118 HG23 0.20 -0.00 -0.12 -0.04 0.95 0.99 1bqpA1 GLU 119 H -0.11 0.53 0.25 -0.55 8.60 8.72 1bqpA1 GLU 119 HA -0.10 0.28 1.14 -0.75 4.29 4.85 1bqpA1 GLU 119 HB2 0.03 0.00 -0.06 -0.04 2.09 2.02 1bqpA1 GLU 119 HB3 0.04 -0.00 -0.09 -0.04 1.99 1.90 1bqpA1 GLU 119 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 1bqpA1 GLU 119 HG3 -0.03 -0.07 -0.08 -0.04 2.34 2.12 1bqpA1 PHE 120 H 0.10 0.62 0.15 -0.55 8.34 8.66 1bqpA1 PHE 120 HA -0.26 0.15 0.64 -0.75 4.62 4.40 1bqpA1 PHE 120 HB2 0.05 -0.08 0.22 -0.04 3.15 3.31 1bqpA1 PHE 120 HB3 -0.39 -0.02 0.03 -0.04 3.06 2.63 1bqpA1 PHE 120 HD2 -0.24 0.05 -0.19 -0.04 7.28 6.85 1bqpA1 PHE 120 HE2 0.11 -0.02 -0.18 -0.04 7.38 7.25 1bqpA1 PHE 120 HZ 0.13 -0.02 -0.17 -0.04 7.32 7.21 1bqpA1 ASP 121 H -0.01 0.71 0.14 -0.55 8.40 8.69 1bqpA1 ASP 121 HA 0.20 0.12 0.90 -0.75 4.63 5.10 1bqpA1 ASP 121 HB2 -0.09 -0.03 0.04 -0.04 2.71 2.59 1bqpA1 ASP 121 HB3 -0.90 -0.02 0.15 -0.04 2.70 1.89 1bqpA1 THR 122 H 0.27 0.40 0.07 -0.55 8.28 8.47 1bqpA1 THR 122 HA 0.17 0.13 0.64 -0.75 4.39 4.59 1bqpA1 THR 122 HB 0.15 0.02 -0.11 -0.04 4.32 4.34 1bqpA1 THR 122 HG23 0.33 0.01 -0.25 -0.04 1.22 1.27 1bqpA1 PHE 123 H 0.30 0.19 -0.01 -0.55 8.34 8.27 1bqpA1 PHE 123 HA 0.11 0.24 0.97 -0.75 4.62 5.18 1bqpA1 PHE 123 HB2 0.09 0.14 0.08 -0.04 3.15 3.42 1bqpA1 PHE 123 HB3 0.10 -0.09 0.11 -0.04 3.06 3.13 1bqpA1 PHE 123 HD2 0.03 0.06 -0.22 -0.04 7.28 7.11 1bqpA1 PHE 123 HE2 -0.02 -0.05 -0.05 -0.04 7.38 7.22 1bqpA1 PHE 123 HZ 0.01 -0.03 -0.00 -0.04 7.32 7.25 1bqpA1 TYR 124 H -0.47 0.20 0.09 -0.55 8.29 7.56 1bqpA1 TYR 124 HA -0.07 0.09 0.50 -0.75 4.56 4.33 1bqpA1 TYR 124 HB2 -0.15 0.19 -0.01 -0.04 3.06 3.05 1bqpA1 TYR 124 HB3 -0.38 -0.03 0.15 -0.04 2.98 2.69 1bqpA1 TYR 124 HD2 -0.15 -0.00 -0.12 -0.04 7.15 6.83 1bqpA1 TYR 124 HE2 -0.11 0.06 -0.34 -0.04 6.85 6.42 1bqpA1 ASN 125 H -0.40 0.26 0.16 -0.55 8.53 8.01 1bqpA1 ASN 125 HA -0.47 0.12 0.76 -0.75 4.76 4.42 1bqpA1 ASN 125 HB2 -1.20 0.02 0.18 -0.04 2.88 1.83 1bqpA1 ASN 125 HB3 -1.66 -0.07 0.03 -0.04 2.79 1.05 1bqpA1 ASN 125 HD21 0.12 -0.06 -0.02 -0.04 7.03 7.02 1bqpA1 ASN 125 HD22 -0.18 -0.02 0.01 -0.04 7.74 7.51 1bqpA1 ALA 126 H -0.66 0.23 0.07 -0.55 8.40 7.49 1bqpA1 ALA 126 HA -0.90 0.14 0.24 -0.75 4.34 3.07 1bqpA1 ALA 126 HB3 -0.20 0.02 0.04 -0.04 1.41 1.23 1bqpA1 ALA 127 H -0.57 0.00 -0.24 -0.55 8.40 7.05 1bqpA1 ALA 127 HA -0.12 0.09 0.34 -0.75 4.34 3.90 1bqpA1 ALA 127 HB3 -0.20 -0.01 0.02 -0.04 1.41 1.17 1bqpA1 TRP 128 H -0.86 0.18 -0.33 -0.55 7.97 6.41 1bqpA1 TRP 128 HA -0.03 0.20 0.74 -0.75 4.62 4.77 1bqpA1 TRP 128 HB2 -0.04 -0.01 -0.04 -0.04 3.23 3.10 1bqpA1 TRP 128 HB3 -0.04 -0.02 -0.26 -0.04 3.23 2.88 1bqpA1 TRP 128 HD1 -0.02 0.03 -0.41 -0.04 7.22 6.78 1bqpA1 TRP 128 HE1 -0.03 0.07 -0.03 -0.04 10.20 10.16 1bqpA1 TRP 128 HE3 -0.05 0.04 -0.26 -0.04 7.59 7.27 1bqpA1 TRP 128 HZ2 -0.29 0.04 -0.13 -0.04 7.44 7.02 1bqpA1 TRP 128 HZ3 -0.08 0.00 -0.12 -0.04 7.13 6.89 1bqpA1 TRP 128 HH2 -0.62 -0.05 -0.14 -0.04 7.19 6.34 1bqpA1 ASP 129 H -0.64 0.38 0.17 -0.55 8.40 7.76 1bqpA1 ASP 129 HA 0.18 0.10 0.56 -0.75 4.63 4.72 1bqpA1 ASP 129 HB2 -0.37 -0.01 0.09 -0.04 2.71 2.38 1bqpA1 ASP 129 HB3 0.17 0.12 0.02 -0.04 2.70 2.97 1bqpA1 PRO 130 HA 0.02 0.05 0.44 -0.51 4.44 4.44 1bqpA1 PRO 130 HB2 -0.09 -0.02 0.01 -0.04 2.28 2.14 1bqpA1 PRO 130 HB3 -0.05 -0.00 0.03 -0.04 2.02 1.95 1bqpA1 PRO 130 HG2 -0.43 0.04 -0.05 -0.04 2.03 1.55 1bqpA1 PRO 130 HG3 -0.12 0.09 0.01 -0.04 2.03 1.97 1bqpA1 PRO 130 HD2 -0.40 0.14 0.10 -0.04 3.68 3.48 1bqpA1 PRO 130 HD3 -0.16 0.13 0.16 -0.04 3.65 3.75 1bqpA1 SER 131 H 0.03 0.17 0.16 -0.55 8.46 8.27 1bqpA1 SER 131 HA 0.06 0.14 0.33 -0.75 4.49 4.27 1bqpA1 SER 131 HB2 -0.01 0.02 0.04 -0.04 3.95 3.96 1bqpA1 SER 131 HB3 0.03 0.07 0.12 -0.04 3.93 4.11 1bqpA1 ASN 132 H -0.04 0.05 -0.28 -0.55 8.53 7.71 1bqpA1 ASN 132 HA -0.09 0.10 0.37 -0.75 4.76 4.39 1bqpA1 ASN 132 HB2 -0.04 0.04 0.08 -0.04 2.88 2.92 1bqpA1 ASN 132 HB3 -0.03 0.01 0.06 -0.04 2.79 2.79 1bqpA1 ASN 132 HD21 0.00 0.02 -0.06 -0.04 7.03 6.95 1bqpA1 ASN 132 HD22 -0.00 0.03 -0.01 -0.04 7.74 7.71 1bqpA1 ARG 133 H -0.21 0.39 -0.70 -0.55 8.46 7.39 1bqpA1 ARG 133 HA -0.56 0.07 0.17 -0.75 4.34 3.27 1bqpA1 ARG 133 HB2 -0.29 0.19 -0.05 -0.04 1.90 1.71 1bqpA1 ARG 133 HB3 -0.43 -0.09 0.13 -0.04 1.80 1.38 1bqpA1 ARG 133 HG2 -1.85 -0.07 -0.05 -0.04 1.67 -0.34 1bqpA1 ARG 133 HG3 -0.61 0.34 -0.20 -0.04 1.67 1.16 1bqpA1 ARG 133 HD2 -0.27 0.01 -0.05 -0.04 3.22 2.87 1bqpA1 ARG 133 HD3 -0.28 -0.02 -0.03 -0.04 3.22 2.84 1bqpA1 ASP 134 H -0.03 -0.10 -0.59 -0.55 8.40 7.13 1bqpA1 ASP 134 HA 0.01 0.09 0.46 -0.75 4.63 4.43 1bqpA1 ASP 134 HB2 0.07 -0.11 -0.05 -0.04 2.71 2.59 1bqpA1 ASP 134 HB3 0.10 0.11 0.06 -0.04 2.70 2.92 1bqpA1 ARG 135 H 0.05 0.08 0.22 -0.55 8.46 8.26 1bqpA1 ARG 135 HA 0.22 0.13 0.52 -0.75 4.34 4.46 1bqpA1 ARG 135 HB2 -0.18 0.15 0.22 -0.04 1.90 2.05 1bqpA1 ARG 135 HB3 -0.08 0.01 0.09 -0.04 1.80 1.78 1bqpA1 ARG 135 HG2 0.04 0.06 0.00 -0.04 1.67 1.73 1bqpA1 ARG 135 HG3 -0.06 -0.04 0.15 -0.04 1.67 1.67 1bqpA1 ARG 135 HD2 -0.26 -0.12 0.09 -0.04 3.22 2.88 1bqpA1 ARG 135 HD3 -0.12 -0.09 0.06 -0.04 3.22 3.03 1bqpA1 HIS 136 H 0.11 0.55 0.30 -0.55 8.41 8.83 1bqpA1 HIS 136 HA 0.52 0.10 0.85 -0.75 4.63 5.35 1bqpA1 HIS 136 HB2 0.18 0.02 -0.15 -0.04 3.26 3.27 1bqpA1 HIS 136 HB3 0.20 0.01 -0.59 -0.04 3.20 2.77 1bqpA1 HIS 136 HD2 0.13 0.02 -0.40 -0.04 6.97 6.68 1bqpA1 HIS 136 HE1 0.20 -0.01 -0.07 -0.04 7.75 7.83 1bqpA1 ILE 137 H 0.27 0.61 0.31 -0.55 8.25 8.89 1bqpA1 ILE 137 HA -0.28 0.29 0.82 -0.75 4.18 4.26 1bqpA1 ILE 137 HB 0.04 -0.02 0.14 -0.04 1.89 2.00 1bqpA1 ILE 137 HG12 -0.28 0.01 -0.04 -0.04 1.49 1.14 1bqpA1 ILE 137 HG13 -0.03 -0.04 -0.06 -0.04 1.21 1.03 1bqpA1 ILE 137 HG23 -0.20 0.00 -0.10 -0.04 0.93 0.59 1bqpA1 ILE 137 HD13 -0.02 -0.00 -0.06 -0.04 0.88 0.76 1bqpA1 GLY 138 H -0.17 0.58 0.38 -0.55 8.43 8.67 1bqpA1 GLY 138 HA2 0.07 0.28 0.92 -0.51 4.01 4.78 1bqpA1 GLY 138 HA3 0.12 -0.02 0.35 -0.51 4.01 3.95 1bqpA1 ILE 139 H 0.04 0.56 0.33 -0.55 8.25 8.64 1bqpA1 ILE 139 HA 0.04 0.22 1.08 -0.75 4.18 4.77 1bqpA1 ILE 139 HB 0.04 -0.06 0.22 -0.04 1.89 2.05 1bqpA1 ILE 139 HG12 0.05 0.03 -0.02 -0.04 1.49 1.52 1bqpA1 ILE 139 HG13 0.03 -0.05 -0.15 -0.04 1.21 0.99 1bqpA1 ILE 139 HG23 0.08 0.01 -0.09 -0.04 0.93 0.88 1bqpA1 ILE 139 HD13 0.05 0.01 -0.02 -0.04 0.88 0.88 1bqpA1 ASP 140 H 0.08 0.81 0.31 -0.55 8.40 9.05 1bqpA1 ASP 140 HA -0.06 0.10 0.90 -0.75 4.63 4.82 1bqpA1 ASP 140 HB2 0.22 -0.11 0.03 -0.04 2.71 2.81 1bqpA1 ASP 140 HB3 -0.40 0.24 -0.12 -0.04 2.70 2.39 1bqpA1 VAL 141 H -0.07 0.28 0.08 -0.55 8.24 7.98 1bqpA1 VAL 141 HA 0.09 0.25 1.09 -0.75 4.13 4.80 1bqpA1 VAL 141 HB 0.11 0.01 0.16 -0.04 2.12 2.36 1bqpA1 VAL 141 HG13 0.17 0.00 -0.08 -0.04 0.97 1.02 1bqpA1 VAL 141 HG23 0.08 -0.00 -0.18 -0.04 0.95 0.81 1bqpA1 ASN 142 H 0.16 0.66 0.20 -0.55 8.53 9.01 1bqpA1 ASN 142 HA 0.12 0.01 0.35 -0.75 4.76 4.49 1bqpA1 ASN 142 HB2 -0.80 0.18 -0.33 -0.04 2.88 1.89 1bqpA1 ASN 142 HB3 -0.70 -0.18 0.14 -0.04 2.79 2.01 1bqpA1 ASN 142 HD21 -0.08 0.04 0.01 -0.04 7.03 6.97 1bqpA1 ASN 142 HD22 -0.41 0.00 -0.14 -0.04 7.74 7.15 1bqpA1 SER 143 H -0.98 0.18 -0.46 -0.55 8.46 6.64 1bqpA1 SER 143 HA -0.46 0.12 0.53 -0.75 4.49 3.93 1bqpA1 SER 143 HB2 -0.15 0.11 -0.40 -0.04 3.95 3.47 1bqpA1 SER 143 HB3 -0.19 0.08 -0.26 -0.04 3.93 3.52 1bqpA1 ILE 144 H -0.48 0.45 0.20 -0.55 8.25 7.87 1bqpA1 ILE 144 HA -0.50 0.09 0.37 -0.75 4.18 3.39 1bqpA1 ILE 144 HB -0.37 -0.05 -0.05 -0.04 1.89 1.37 1bqpA1 ILE 144 HG12 -0.99 0.01 -0.14 -0.04 1.49 0.34 1bqpA1 ILE 144 HG13 -0.82 -0.03 -0.05 -0.04 1.21 0.27 1bqpA1 ILE 144 HG23 -1.55 0.02 -0.32 -0.04 0.93 -0.96 1bqpA1 ILE 144 HD13 -0.01 0.03 -0.06 -0.04 0.88 0.81 1bqpA1 LYS 145 H -0.33 0.07 -0.30 -0.55 8.42 7.31 1bqpA1 LYS 145 HA 0.00 0.11 0.61 -0.75 4.32 4.29 1bqpA1 LYS 145 HB2 -0.01 -0.10 0.11 -0.04 1.87 1.82 1bqpA1 LYS 145 HB3 -0.04 0.03 0.14 -0.04 1.79 1.88 1bqpA1 LYS 145 HG2 0.05 0.11 -0.13 -0.04 1.46 1.44 1bqpA1 LYS 145 HG3 0.15 0.19 0.07 -0.04 1.46 1.83 1bqpA1 LYS 145 HD2 0.08 0.00 0.03 -0.04 1.69 1.77 1bqpA1 LYS 145 HD3 0.11 -0.05 0.07 -0.04 1.68 1.77 1bqpA1 LYS 145 HE2 0.02 0.04 0.05 -0.04 2.99 3.07 1bqpA1 LYS 145 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 1bqpA1 SER 146 H 0.04 0.15 0.02 -0.55 8.46 8.12 1bqpA1 SER 146 HA -0.03 0.05 0.31 -0.75 4.49 4.06 1bqpA1 SER 146 HB2 0.06 -0.03 -0.11 -0.04 3.95 3.83 1bqpA1 SER 146 HB3 0.05 0.00 0.06 -0.04 3.93 4.00 1bqpA1 VAL 147 H 0.01 0.58 0.42 -0.55 8.24 8.70 1bqpA1 VAL 147 HA 0.01 0.12 0.61 -0.75 4.13 4.11 1bqpA1 VAL 147 HB 0.02 -0.02 0.15 -0.04 2.12 2.23 1bqpA1 VAL 147 HG13 0.03 -0.01 0.10 -0.04 0.97 1.04 1bqpA1 VAL 147 HG23 0.03 0.04 -0.05 -0.04 0.95 0.93 1bqpA1 ASN 148 H 0.03 0.17 0.02 -0.55 8.53 8.21 1bqpA1 ASN 148 HA 0.03 0.10 0.45 -0.75 4.76 4.59 1bqpA1 ASN 148 HB2 0.03 0.10 -0.24 -0.04 2.88 2.72 1bqpA1 ASN 148 HB3 0.03 -0.08 -0.00 -0.04 2.79 2.70 1bqpA1 ASN 148 HD21 0.02 -0.01 0.05 -0.04 7.03 7.04 1bqpA1 ASN 148 HD22 0.02 -0.01 0.02 -0.04 7.74 7.73 1bqpA1 THR 149 H 0.04 0.25 0.20 -0.55 8.28 8.21 1bqpA1 THR 149 HA 0.09 0.30 1.03 -0.75 4.39 5.07 1bqpA1 THR 149 HB 0.07 -0.01 -0.02 -0.04 4.32 4.32 1bqpA1 THR 149 HG23 0.07 -0.01 -0.19 -0.04 1.22 1.05 1bqpA1 LYS 150 H 0.17 0.53 0.24 -0.55 8.42 8.80 1bqpA1 LYS 150 HA 0.10 0.06 0.78 -0.75 4.32 4.51 1bqpA1 LYS 150 HB2 0.08 0.04 -0.06 -0.04 1.87 1.89 1bqpA1 LYS 150 HB3 0.11 -0.06 0.08 -0.04 1.79 1.88 1bqpA1 LYS 150 HG2 0.15 -0.03 -0.05 -0.04 1.46 1.49 1bqpA1 LYS 150 HG3 0.14 0.14 -0.05 -0.04 1.46 1.65 1bqpA1 LYS 150 HD2 0.07 -0.02 0.02 -0.04 1.69 1.71 1bqpA1 LYS 150 HD3 0.09 -0.00 0.04 -0.04 1.68 1.76 1bqpA1 LYS 150 HE2 0.07 -0.03 0.09 -0.04 2.99 3.08 1bqpA1 LYS 150 HE3 0.07 0.05 0.12 -0.04 2.99 3.18 1bqpA1 SER 151 H 0.13 0.08 0.13 -0.55 8.46 8.25 1bqpA1 SER 151 HA 0.26 0.21 0.47 -0.75 4.49 4.68 1bqpA1 SER 151 HB2 0.11 -0.02 0.04 -0.04 3.95 4.04 1bqpA1 SER 151 HB3 0.11 0.04 0.05 -0.04 3.93 4.09 1bqpA1 TRP 152 H 0.30 0.81 0.29 -0.55 7.97 8.83 1bqpA1 TRP 152 HA 0.12 0.07 0.68 -0.75 4.62 4.73 1bqpA1 TRP 152 HB2 0.16 0.09 -0.10 -0.04 3.23 3.33 1bqpA1 TRP 152 HB3 0.17 -0.09 -0.14 -0.04 3.23 3.13 1bqpA1 TRP 152 HD1 0.20 0.02 -0.11 -0.04 7.22 7.29 1bqpA1 TRP 152 HE1 0.26 0.01 -0.19 -0.04 10.20 10.23 1bqpA1 TRP 152 HE3 0.15 -0.04 -0.33 -0.04 7.59 7.34 1bqpA1 TRP 152 HZ2 0.27 -0.01 -0.15 -0.04 7.44 7.51 1bqpA1 TRP 152 HZ3 0.19 -0.01 -0.55 -0.04 7.13 6.72 1bqpA1 TRP 152 HH2 0.31 -0.01 -0.22 -0.04 7.19 7.22 1bqpA1 LYS 153 H 0.06 0.19 0.05 -0.55 8.42 8.16 1bqpA1 LYS 153 HA -0.30 0.11 0.84 -0.75 4.32 4.21 1bqpA1 LYS 153 HB2 -0.04 -0.00 0.11 -0.04 1.87 1.89 1bqpA1 LYS 153 HB3 -0.14 0.08 -0.01 -0.04 1.79 1.68 1bqpA1 LYS 153 HG2 0.01 -0.05 -0.07 -0.04 1.46 1.31 1bqpA1 LYS 153 HG3 -0.02 0.02 -0.00 -0.04 1.46 1.41 1bqpA1 LYS 153 HD2 -0.08 0.03 0.02 -0.04 1.69 1.62 1bqpA1 LYS 153 HD3 -0.07 0.01 -0.06 -0.04 1.68 1.53 1bqpA1 LYS 153 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.92 1bqpA1 LYS 153 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.92 1bqpA1 LEU 154 H -0.64 0.17 0.08 -0.55 8.37 7.44 1bqpA1 LEU 154 HA -0.49 0.04 0.37 -0.75 4.35 3.52 1bqpA1 LEU 154 HB2 -0.85 0.02 -0.03 -0.04 1.64 0.74 1bqpA1 LEU 154 HB3 -0.40 0.03 0.11 -0.04 1.64 1.34 1bqpA1 LEU 154 HG -0.14 -0.06 -0.49 -0.04 1.64 0.90 1bqpA1 LEU 154 HD13 0.15 -0.02 -0.14 -0.04 0.93 0.88 1bqpA1 LEU 154 HD23 -0.07 0.01 -0.10 -0.04 0.89 0.68 1bqpA1 GLN 155 H -0.07 0.20 0.04 -0.55 8.47 8.08 1bqpA1 GLN 155 HA -0.26 0.15 0.80 -0.75 4.36 4.29 1bqpA1 GLN 155 HB2 -1.23 -0.02 0.14 -0.04 2.15 1.00 1bqpA1 GLN 155 HB3 -0.43 0.01 0.05 -0.04 2.02 1.61 1bqpA1 GLN 155 HG2 -0.33 0.01 -0.03 -0.04 2.40 2.00 1bqpA1 GLN 155 HG3 -0.56 0.09 -0.21 -0.04 2.39 1.67 1bqpA1 GLN 155 HE21 -0.13 0.31 -0.05 -0.04 6.97 7.06 1bqpA1 GLN 155 HE22 -0.24 -0.03 -0.05 -0.04 7.69 7.33 1bqpA1 ASN 156 H -0.14 0.21 -0.06 -0.55 8.53 7.99 1bqpA1 ASN 156 HA -0.03 0.00 0.45 -0.75 4.76 4.43 1bqpA1 ASN 156 HB2 -0.11 0.05 0.10 -0.04 2.88 2.88 1bqpA1 ASN 156 HB3 -0.08 0.02 0.09 -0.04 2.79 2.78 1bqpA1 ASN 156 HD21 -0.02 0.40 0.02 -0.04 7.03 7.40 1bqpA1 ASN 156 HD22 -0.05 -0.03 -0.01 -0.04 7.74 7.61 1bqpA1 GLY 157 H 0.01 0.71 0.46 -0.55 8.43 9.07 1bqpA1 GLY 157 HA2 0.01 -0.02 0.32 -0.51 4.01 3.82 1bqpA1 GLY 157 HA3 -0.01 0.01 0.39 -0.51 4.01 3.90 1bqpA1 GLU 158 H -0.01 0.45 -0.18 -0.55 8.60 8.31 1bqpA1 GLU 158 HA -0.01 0.11 0.79 -0.75 4.29 4.43 1bqpA1 GLU 158 HB2 -0.14 0.07 0.04 -0.04 2.09 2.03 1bqpA1 GLU 158 HB3 -0.02 -0.02 0.01 -0.04 1.99 1.91 1bqpA1 GLU 158 HG2 -0.09 0.15 -0.31 -0.04 2.34 2.04 1bqpA1 GLU 158 HG3 -0.20 -0.06 -0.08 -0.04 2.34 1.95 1bqpA1 GLU 159 H 0.02 0.10 0.17 -0.55 8.60 8.34 1bqpA1 GLU 159 HA -0.08 0.19 0.53 -0.75 4.29 4.18 1bqpA1 GLU 159 HB2 -0.01 -0.05 0.14 -0.04 2.09 2.13 1bqpA1 GLU 159 HB3 -0.04 0.03 -0.06 -0.04 1.99 1.88 1bqpA1 GLU 159 HG2 -0.00 0.02 -0.07 -0.04 2.34 2.25 1bqpA1 GLU 159 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 1bqpA1 ALA 160 H -0.42 0.63 0.44 -0.55 8.40 8.51 1bqpA1 ALA 160 HA -0.49 0.23 0.83 -0.75 4.34 4.16 1bqpA1 ALA 160 HB3 -1.11 -0.03 0.05 -0.04 1.41 0.28 1bqpA1 ASN 161 H -0.28 0.72 0.40 -0.55 8.53 8.83 1bqpA1 ASN 161 HA -0.18 0.17 1.03 -0.75 4.76 5.03 1bqpA1 ASN 161 HB2 -0.12 -0.03 0.16 -0.04 2.88 2.85 1bqpA1 ASN 161 HB3 -0.11 0.01 0.05 -0.04 2.79 2.69 1bqpA1 ASN 161 HD21 -0.05 -0.02 -0.12 -0.04 7.03 6.81 1bqpA1 ASN 161 HD22 -0.10 0.19 0.04 -0.04 7.74 7.84 1bqpA1 VAL 162 H -0.35 0.70 0.44 -0.55 8.24 8.48 1bqpA1 VAL 162 HA -0.25 0.42 1.28 -0.75 4.13 4.83 1bqpA1 VAL 162 HB -1.30 -0.03 0.05 -0.04 2.12 0.79 1bqpA1 VAL 162 HG13 -0.19 -0.00 -0.18 -0.04 0.97 0.56 1bqpA1 VAL 162 HG23 -0.23 -0.02 -0.24 -0.04 0.95 0.42 1bqpA1 VAL 163 H -0.16 0.56 0.39 -0.55 8.24 8.47 1bqpA1 VAL 163 HA -0.18 0.31 1.08 -0.75 4.13 4.58 1bqpA1 VAL 163 HB -0.09 -0.05 0.09 -0.04 2.12 2.03 1bqpA1 VAL 163 HG13 -0.07 -0.00 -0.14 -0.04 0.97 0.72 1bqpA1 VAL 163 HG23 -0.11 -0.01 -0.17 -0.04 0.95 0.63 1bqpA1 ILE 164 H -0.10 0.64 0.36 -0.55 8.25 8.61 1bqpA1 ILE 164 HA -0.01 0.45 1.13 -0.75 4.18 4.99 1bqpA1 ILE 164 HB -0.06 -0.06 0.09 -0.04 1.89 1.83 1bqpA1 ILE 164 HG12 0.10 0.00 -0.04 -0.04 1.49 1.51 1bqpA1 ILE 164 HG13 -0.00 -0.09 -0.38 -0.04 1.21 0.69 1bqpA1 ILE 164 HG23 0.15 -0.00 -0.18 -0.04 0.93 0.87 1bqpA1 ILE 164 HD13 0.27 -0.00 -0.09 -0.04 0.88 1.02 1bqpA1 ALA 165 H -0.04 0.57 0.38 -0.55 8.40 8.76 1bqpA1 ALA 165 HA -0.15 0.26 1.10 -0.75 4.34 4.80 1bqpA1 ALA 165 HB3 -0.09 -0.01 0.03 -0.04 1.41 1.30 1bqpA1 PHE 166 H -0.42 0.68 0.39 -0.55 8.34 8.44 1bqpA1 PHE 166 HA -0.27 0.31 1.12 -0.75 4.62 5.03 1bqpA1 PHE 166 HB2 -0.90 -0.00 -0.09 -0.04 3.15 2.12 1bqpA1 PHE 166 HB3 -1.30 -0.06 0.13 -0.04 3.06 1.79 1bqpA1 PHE 166 HD2 -0.07 0.03 -0.20 -0.04 7.28 7.01 1bqpA1 PHE 166 HE2 0.02 0.04 -0.23 -0.04 7.38 7.17 1bqpA1 PHE 166 HZ 0.00 0.02 -0.10 -0.04 7.32 7.21 1bqpA1 ASN 167 H -0.72 0.72 0.22 -0.55 8.53 8.20 1bqpA1 ASN 167 HA -0.23 0.13 0.90 -0.75 4.76 4.81 1bqpA1 ASN 167 HB2 -0.22 0.11 0.06 -0.04 2.88 2.79 1bqpA1 ASN 167 HB3 -0.32 -0.12 0.24 -0.04 2.79 2.54 1bqpA1 ASN 167 HD21 -0.09 0.04 0.02 -0.04 7.03 6.96 1bqpA1 ASN 167 HD22 -0.11 0.07 0.01 -0.04 7.74 7.66 1bqpA1 ALA 168 H -0.08 0.22 0.16 -0.55 8.40 8.16 1bqpA1 ALA 168 HA 0.09 0.12 0.25 -0.75 4.34 4.04 1bqpA1 ALA 168 HB3 0.11 0.02 -0.12 -0.04 1.41 1.38 1bqpA1 ALA 169 H -0.09 0.00 -0.18 -0.55 8.40 7.59 1bqpA1 ALA 169 HA -0.03 0.14 0.46 -0.75 4.34 4.15 1bqpA1 ALA 169 HB3 -0.05 -0.00 0.06 -0.04 1.41 1.38 1bqpA1 THR 170 H -0.17 -0.00 -0.18 -0.55 8.28 7.37 1bqpA1 THR 170 HA -0.08 0.28 0.86 -0.75 4.39 4.69 1bqpA1 THR 170 HB -0.09 0.04 0.08 -0.04 4.32 4.30 1bqpA1 THR 170 HG23 -0.07 -0.01 -0.09 -0.04 1.22 1.01 1bqpA1 ASN 171 H -0.30 0.41 -0.07 -0.55 8.53 8.02 1bqpA1 ASN 171 HA -0.39 0.03 0.23 -0.75 4.76 3.88 1bqpA1 ASN 171 HB2 -0.03 0.16 -0.25 -0.04 2.88 2.72 1bqpA1 ASN 171 HB3 0.06 -0.06 0.22 -0.04 2.79 2.97 1bqpA1 ASN 171 HD21 0.02 -0.01 -0.04 -0.04 7.03 6.96 1bqpA1 ASN 171 HD22 0.01 -0.00 -0.08 -0.04 7.74 7.62 1bqpA1 VAL 172 H -0.40 0.01 -0.20 -0.55 8.24 7.11 1bqpA1 VAL 172 HA -0.09 0.20 0.76 -0.75 4.13 4.24 1bqpA1 VAL 172 HB -0.18 -0.13 0.05 -0.04 2.12 1.83 1bqpA1 VAL 172 HG13 -0.07 0.00 -0.21 -0.04 0.97 0.65 1bqpA1 VAL 172 HG23 -0.09 0.03 -0.11 -0.04 0.95 0.75 1bqpA1 LEU 173 H 0.02 0.26 0.19 -0.55 8.37 8.29 1bqpA1 LEU 173 HA 0.07 0.24 0.96 -0.75 4.35 4.86 1bqpA1 LEU 173 HB2 0.33 0.02 -0.02 -0.04 1.64 1.93 1bqpA1 LEU 173 HB3 0.13 -0.02 0.12 -0.04 1.64 1.83 1bqpA1 LEU 173 HG 0.12 0.01 -0.26 -0.04 1.64 1.48 1bqpA1 LEU 173 HD13 0.25 0.02 -0.15 -0.04 0.93 1.02 1bqpA1 LEU 173 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.89 1bqpA1 THR 174 H -0.02 0.71 0.35 -0.55 8.28 8.77 1bqpA1 THR 174 HA -0.00 0.17 0.99 -0.75 4.39 4.80 1bqpA1 THR 174 HB -0.05 -0.05 0.08 -0.04 4.32 4.25 1bqpA1 THR 174 HG23 -0.02 0.01 -0.18 -0.04 1.22 0.99 1bqpA1 VAL 175 H 0.01 0.23 0.21 -0.55 8.24 8.14 1bqpA1 VAL 175 HA 0.02 0.25 1.02 -0.75 4.13 4.67 1bqpA1 VAL 175 HB 0.02 -0.01 0.01 -0.04 2.12 2.10 1bqpA1 VAL 175 HG13 0.07 -0.00 -0.14 -0.04 0.97 0.86 1bqpA1 VAL 175 HG23 0.04 0.01 -0.18 -0.04 0.95 0.78 1bqpA1 SER 176 H -0.02 0.38 0.26 -0.55 8.46 8.54 1bqpA1 SER 176 HA -0.01 0.11 0.87 -0.75 4.49 4.70 1bqpA1 SER 176 HB2 -0.03 0.05 -0.08 -0.04 3.95 3.85 1bqpA1 SER 176 HB3 -0.05 0.06 0.02 -0.04 3.93 3.92 1bqpA1 LEU 177 H -0.03 0.23 0.17 -0.55 8.37 8.20 1bqpA1 LEU 177 HA -0.17 0.32 1.02 -0.75 4.35 4.77 1bqpA1 LEU 177 HB2 -0.05 -0.03 -0.08 -0.04 1.64 1.43 1bqpA1 LEU 177 HB3 -0.11 -0.01 0.06 -0.04 1.64 1.54 1bqpA1 LEU 177 HG -0.42 0.04 -0.08 -0.04 1.64 1.13 1bqpA1 LEU 177 HD13 -0.48 -0.01 -0.13 -0.04 0.93 0.26 1bqpA1 LEU 177 HD23 -0.46 -0.00 -0.36 -0.04 0.89 0.02 1bqpA1 THR 178 H -0.23 0.61 0.35 -0.55 8.28 8.47 1bqpA1 THR 178 HA -0.05 0.15 0.97 -0.75 4.39 4.70 1bqpA1 THR 178 HB -0.09 -0.02 0.06 -0.04 4.32 4.24 1bqpA1 THR 178 HG23 -0.00 0.02 -0.07 -0.04 1.22 1.13 1bqpA1 TYR 179 H 0.11 0.21 0.19 -0.55 8.29 8.25 1bqpA1 TYR 179 HA -0.04 0.31 0.94 -0.75 4.56 5.01 1bqpA1 TYR 179 HB2 0.03 -0.01 0.04 -0.04 3.06 3.07 1bqpA1 TYR 179 HB3 -0.00 -0.02 -0.01 -0.04 2.98 2.91 1bqpA1 TYR 179 HD2 0.04 0.09 -0.09 -0.04 7.15 7.14 1bqpA1 TYR 179 HE2 0.17 0.16 -0.11 -0.04 6.85 7.03 1bqpA1 PRO 180 HA 0.03 0.07 0.42 -0.51 4.44 4.45 1bqpA1 PRO 180 HB2 0.02 -0.02 0.08 -0.04 2.28 2.33 1bqpA1 PRO 180 HB3 0.02 0.03 0.09 -0.04 2.02 2.11 1bqpA1 PRO 180 HG2 0.04 -0.01 0.14 -0.04 2.03 2.16 1bqpA1 PRO 180 HG3 0.03 0.06 0.12 -0.04 2.03 2.20 1bqpA1 PRO 180 HD2 0.13 0.02 0.21 -0.04 3.68 4.00 1bqpA1 PRO 180 HD3 0.19 0.46 0.35 -0.04 3.65 4.60 1bqpA1 ASN 181 H 0.03 0.17 -0.12 -0.55 8.53 8.05 1bqpA1 ASN 181 HA 0.01 0.21 0.52 -0.75 4.76 4.75 1bqpA1 ASN 181 HB2 -0.06 0.00 0.04 -0.04 2.88 2.83 1bqpA1 ASN 181 HB3 -0.03 0.03 0.04 -0.04 2.79 2.79 1bqpA1 ASN 181 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.93 1bqpA1 ASN 181 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.68