============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 33 rings ring int. center anis. iso. TYR 27 0.840 2.744 -5.206 -22.160 -99.200 -91.000 PHE 29 1.000 7.867 -6.951 -26.098 -99.200 -91.000 PHE 32 1.000 0.710 -0.055 -24.439 -99.200 -91.000 HIS 35 0.900 10.545 3.924 -20.915 -99.200 -91.000 TRP 36 1.040 15.924 -2.518 -20.053 -99.200 -91.000 TRP6 36 1.020 15.579 -4.527 -19.118 -99.200 -91.000 TRP 47 1.040 14.302 6.481 -18.230 -99.200 -91.000 TRP6 47 1.020 14.983 7.302 -20.293 -99.200 -91.000 TRP 50 1.040 13.288 5.202 -24.701 -99.200 -91.000 TRP6 50 1.020 11.792 5.172 -26.465 -99.200 -91.000 TYR 60 0.840 22.083 1.348 -25.320 -99.200 -91.000 PHE 64 1.000 22.488 3.205 -16.871 -99.200 -91.000 PHE 68 1.000 25.076 -0.973 -17.937 -99.200 -91.000 PHE 70 1.000 18.713 -0.727 -22.403 -99.200 -91.000 TYR 80 0.840 16.677 -11.813 -24.180 -99.200 -91.000 TYR 94 0.840 20.568 -3.735 -13.523 -99.200 -91.000 PHE 95 1.000 12.701 -2.468 -10.272 -99.200 -91.000 PHE 99 1.000 7.087 6.580 -20.715 -99.200 -91.000 TYR 104 0.840 0.833 6.649 -16.290 -99.200 -91.000 PHE 105 1.000 8.529 4.402 -16.155 -99.200 -91.000 TRP 108 1.040 7.261 0.095 -11.932 -99.200 -91.000 TRP6 108 1.020 8.958 1.634 -12.096 -99.200 -91.000 TYR 127 0.840 22.430 -23.793 11.608 -99.200 -91.000 TYR 150 0.840 22.475 -15.733 2.768 -99.200 -91.000 PHE 151 1.000 28.501 -13.541 -1.875 -99.200 -91.000 TRP 159 1.040 7.977 -18.413 8.397 -99.200 -91.000 TRP6 159 1.020 8.961 -19.471 10.031 -99.200 -91.000 HIS 169 0.900 8.507 -9.002 13.637 -99.200 -91.000 PHE 171 1.000 14.261 -10.123 12.275 -99.200 -91.000 TYR 180 0.840 25.259 -10.669 2.237 -99.200 -91.000 TRP 193 1.040 4.991 -25.469 17.313 -99.200 -91.000 TRP6 193 1.020 6.507 -25.197 18.874 -99.200 -91.000 HIS 204 0.900 21.797 -18.801 -1.882 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xcqB1 GLN 1 HA 0.03 -0.05 0.20 -0.75 4.36 3.79 1xcqB1 GLN 1 HB2 0.03 -0.01 0.06 -0.04 2.15 2.19 1xcqB1 GLN 1 HB3 0.03 -0.02 0.07 -0.04 2.02 2.06 1xcqB1 GLN 1 HG2 0.04 0.04 0.08 -0.04 2.40 2.51 1xcqB1 GLN 1 HG3 0.04 -0.16 0.21 -0.04 2.39 2.44 1xcqB1 GLN 1 HE21 0.03 -0.02 0.06 -0.04 6.97 7.01 1xcqB1 GLN 1 HE22 0.04 0.09 0.10 -0.04 7.69 7.88 1xcqB1 ILE 2 H 0.05 0.34 0.19 -0.55 8.25 8.28 1xcqB1 ILE 2 HA 0.11 0.10 0.81 -0.75 4.18 4.44 1xcqB1 ILE 2 HB 0.04 -0.02 0.02 -0.04 1.89 1.89 1xcqB1 ILE 2 HG12 0.11 0.25 -0.03 -0.04 1.49 1.78 1xcqB1 ILE 2 HG13 0.06 -0.07 -0.36 -0.04 1.21 0.79 1xcqB1 ILE 2 HG23 0.15 -0.04 -0.29 -0.04 0.93 0.70 1xcqB1 ILE 2 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.78 1xcqB1 GLN 3 H 0.13 0.33 0.05 -0.55 8.47 8.44 1xcqB1 GLN 3 HA 0.10 0.08 0.66 -0.75 4.36 4.45 1xcqB1 GLN 3 HB2 0.07 0.04 -0.02 -0.04 2.15 2.20 1xcqB1 GLN 3 HB3 0.07 0.09 -0.11 -0.04 2.02 2.03 1xcqB1 GLN 3 HG2 0.06 0.08 -0.09 -0.04 2.40 2.41 1xcqB1 GLN 3 HG3 0.05 -0.05 -0.16 -0.04 2.39 2.19 1xcqB1 GLN 3 HE21 0.03 -0.02 -0.06 -0.04 6.97 6.89 1xcqB1 GLN 3 HE22 0.05 0.01 -0.07 -0.04 7.69 7.64 1xcqB1 LEU 4 H 0.11 0.33 0.22 -0.55 8.37 8.48 1xcqB1 LEU 4 HA 0.12 0.09 0.73 -0.75 4.35 4.53 1xcqB1 LEU 4 HB2 0.12 0.23 -0.10 -0.04 1.64 1.85 1xcqB1 LEU 4 HB3 0.09 -0.06 -0.31 -0.04 1.64 1.33 1xcqB1 LEU 4 HG 0.22 -0.02 -0.25 -0.04 1.64 1.55 1xcqB1 LEU 4 HD13 0.13 -0.01 -0.29 -0.04 0.93 0.71 1xcqB1 LEU 4 HD23 0.05 -0.01 -0.41 -0.04 0.89 0.49 1xcqB1 VAL 5 H 0.04 0.82 0.26 -0.55 8.24 8.81 1xcqB1 VAL 5 HA 0.04 0.12 1.10 -0.75 4.13 4.64 1xcqB1 VAL 5 HB 0.01 -0.11 0.05 -0.04 2.12 2.03 1xcqB1 VAL 5 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 1xcqB1 VAL 5 HG23 0.02 0.12 -0.13 -0.04 0.95 0.93 1xcqB1 GLN 6 H 0.03 0.17 0.18 -0.55 8.47 8.31 1xcqB1 GLN 6 HA 0.03 0.08 0.84 -0.75 4.36 4.56 1xcqB1 GLN 6 HB2 0.02 -0.02 0.06 -0.04 2.15 2.16 1xcqB1 GLN 6 HB3 0.04 0.10 -0.03 -0.04 2.02 2.10 1xcqB1 GLN 6 HG2 0.13 0.26 0.07 -0.04 2.40 2.83 1xcqB1 GLN 6 HG3 0.07 -0.11 -0.11 -0.04 2.39 2.20 1xcqB1 GLN 6 HE21 -0.00 0.18 -0.16 -0.04 6.97 6.94 1xcqB1 GLN 6 HE22 0.19 0.14 -0.12 -0.04 7.69 7.86 1xcqB1 SER 7 H -0.02 -0.03 0.06 -0.55 8.46 7.92 1xcqB1 SER 7 HA -0.04 -0.01 0.34 -0.75 4.49 4.03 1xcqB1 SER 7 HB2 -0.08 0.06 0.13 -0.04 3.95 4.02 1xcqB1 SER 7 HB3 -0.10 -0.14 0.17 -0.04 3.93 3.81 1xcqB1 GLY 8 H -0.03 0.00 0.16 -0.55 8.43 8.01 1xcqB1 GLY 8 HA2 -0.02 0.11 0.62 -0.51 4.01 4.21 1xcqB1 GLY 8 HA3 -0.03 0.03 0.43 -0.51 4.01 3.93 1xcqB1 PRO 9 HA -0.03 -0.15 0.27 -0.51 4.44 4.02 1xcqB1 PRO 9 HB2 -0.00 0.09 0.01 -0.04 2.28 2.34 1xcqB1 PRO 9 HB3 -0.01 -0.04 0.17 -0.04 2.02 2.10 1xcqB1 PRO 9 HG2 -0.01 0.07 -0.36 -0.04 2.03 1.68 1xcqB1 PRO 9 HG3 0.01 0.07 0.01 -0.04 2.03 2.07 1xcqB1 PRO 9 HD2 -0.02 0.09 0.18 -0.04 3.68 3.90 1xcqB1 PRO 9 HD3 -0.01 0.14 0.25 -0.04 3.65 3.98 1xcqB1 GLU 10 H -0.02 0.17 0.07 -0.55 8.60 8.27 1xcqB1 GLU 10 HA -0.03 0.12 0.58 -0.75 4.29 4.21 1xcqB1 GLU 10 HB2 -0.07 -0.01 -0.16 -0.04 2.09 1.81 1xcqB1 GLU 10 HB3 -0.06 -0.04 -0.14 -0.04 1.99 1.71 1xcqB1 GLU 10 HG2 -0.05 0.03 0.04 -0.04 2.34 2.32 1xcqB1 GLU 10 HG3 -0.05 0.08 0.09 -0.04 2.34 2.42 1xcqB1 LEU 11 H -0.02 0.22 0.19 -0.55 8.37 8.22 1xcqB1 LEU 11 HA 0.01 0.32 1.04 -0.75 4.35 4.96 1xcqB1 LEU 11 HB2 0.03 0.02 -0.01 -0.04 1.64 1.64 1xcqB1 LEU 11 HB3 0.02 -0.03 0.12 -0.04 1.64 1.70 1xcqB1 LEU 11 HG 0.11 0.01 -0.02 -0.04 1.64 1.70 1xcqB1 LEU 11 HD13 0.03 0.01 -0.47 -0.04 0.93 0.45 1xcqB1 LEU 11 HD23 0.08 -0.04 0.09 -0.04 0.89 0.98 1xcqB1 LYS 12 H 0.02 0.49 0.45 -0.55 8.42 8.83 1xcqB1 LYS 12 HA -0.00 0.13 0.55 -0.75 4.32 4.24 1xcqB1 LYS 12 HB2 -0.02 -0.00 -0.13 -0.04 1.87 1.68 1xcqB1 LYS 12 HB3 -0.02 -0.11 0.03 -0.04 1.79 1.65 1xcqB1 LYS 12 HG2 -0.04 0.02 -0.55 -0.04 1.46 0.85 1xcqB1 LYS 12 HG3 -0.06 -0.08 -0.23 -0.04 1.46 1.05 1xcqB1 LYS 12 HD2 -0.03 -0.12 0.10 -0.04 1.69 1.60 1xcqB1 LYS 12 HD3 -0.02 0.18 0.33 -0.04 1.68 2.13 1xcqB1 LYS 12 HE2 -0.04 0.03 0.07 -0.04 2.99 3.01 1xcqB1 LYS 12 HE3 -0.06 -0.03 0.06 -0.04 2.99 2.92 1xcqB1 LYS 13 H -0.01 0.15 0.14 -0.55 8.42 8.16 1xcqB1 LYS 13 HA 0.02 0.29 0.71 -0.75 4.32 4.58 1xcqB1 LYS 13 HB2 -0.00 -0.06 -0.00 -0.04 1.87 1.77 1xcqB1 LYS 13 HB3 0.00 -0.01 -0.09 -0.04 1.79 1.65 1xcqB1 LYS 13 HG2 -0.00 -0.11 -0.02 -0.04 1.46 1.29 1xcqB1 LYS 13 HG3 0.01 0.44 0.22 -0.04 1.46 2.09 1xcqB1 LYS 13 HD2 0.01 -0.15 -0.17 -0.04 1.69 1.34 1xcqB1 LYS 13 HD3 0.00 -0.08 -0.02 -0.04 1.68 1.53 1xcqB1 LYS 13 HE2 0.00 -0.10 -0.04 -0.04 2.99 2.81 1xcqB1 LYS 13 HE3 0.02 0.37 0.03 -0.04 2.99 3.37 1xcqB1 PRO 14 HA 0.01 0.02 0.21 -0.51 4.44 4.17 1xcqB1 PRO 14 HB2 0.01 0.08 0.08 -0.04 2.28 2.41 1xcqB1 PRO 14 HB3 0.01 -0.06 0.05 -0.04 2.02 1.99 1xcqB1 PRO 14 HG2 0.00 0.07 0.05 -0.04 2.03 2.12 1xcqB1 PRO 14 HG3 0.01 0.01 0.07 -0.04 2.03 2.07 1xcqB1 PRO 14 HD2 0.01 0.14 -0.08 -0.04 3.68 3.71 1xcqB1 PRO 14 HD3 0.02 0.07 -0.03 -0.04 3.65 3.67 1xcqB1 GLY 15 H -0.01 0.01 0.18 -0.55 8.43 8.07 1xcqB1 GLY 15 HA2 -0.01 0.03 0.34 -0.51 4.01 3.87 1xcqB1 GLY 15 HA3 -0.01 0.19 0.97 -0.51 4.01 4.65 1xcqB1 GLU 16 H -0.02 0.17 0.13 -0.55 8.60 8.34 1xcqB1 GLU 16 HA -0.03 0.21 0.75 -0.75 4.29 4.47 1xcqB1 GLU 16 HB2 -0.03 -0.06 0.06 -0.04 2.09 2.01 1xcqB1 GLU 16 HB3 -0.04 0.01 0.22 -0.04 1.99 2.14 1xcqB1 GLU 16 HG2 -0.02 0.02 -0.06 -0.04 2.34 2.24 1xcqB1 GLU 16 HG3 -0.01 0.27 0.09 -0.04 2.34 2.65 1xcqB1 THR 17 H -0.05 0.27 0.24 -0.55 8.28 8.19 1xcqB1 THR 17 HA -0.10 0.12 0.67 -0.75 4.39 4.32 1xcqB1 THR 17 HB -0.05 -0.04 0.10 -0.04 4.32 4.28 1xcqB1 THR 17 HG23 -0.09 0.30 0.24 -0.04 1.22 1.63 1xcqB1 VAL 18 H -0.15 0.35 0.22 -0.55 8.24 8.12 1xcqB1 VAL 18 HA -0.10 0.21 0.96 -0.75 4.13 4.45 1xcqB1 VAL 18 HB -0.11 0.05 -0.32 -0.04 2.12 1.70 1xcqB1 VAL 18 HG13 -0.21 -0.03 -0.15 -0.04 0.97 0.54 1xcqB1 VAL 18 HG23 -0.15 0.02 -0.27 -0.04 0.95 0.51 1xcqB1 LYS 19 H -0.12 0.31 0.11 -0.55 8.42 8.16 1xcqB1 LYS 19 HA -0.14 0.25 1.05 -0.75 4.32 4.72 1xcqB1 LYS 19 HB2 -0.05 -0.07 -0.10 -0.04 1.87 1.61 1xcqB1 LYS 19 HB3 -0.11 -0.00 0.06 -0.04 1.79 1.70 1xcqB1 LYS 19 HG2 -0.02 0.03 -0.04 -0.04 1.46 1.39 1xcqB1 LYS 19 HG3 0.06 0.04 0.03 -0.04 1.46 1.54 1xcqB1 LYS 19 HD2 0.07 -0.01 -0.07 -0.04 1.69 1.65 1xcqB1 LYS 19 HD3 0.18 -0.01 -0.06 -0.04 1.68 1.75 1xcqB1 LYS 19 HE2 0.72 -0.04 -0.09 -0.04 2.99 3.54 1xcqB1 LYS 19 HE3 0.20 0.01 -0.11 -0.04 2.99 3.04 1xcqB1 ILE 20 H -0.20 0.44 0.30 -0.55 8.25 8.23 1xcqB1 ILE 20 HA -0.15 0.18 0.74 -0.75 4.18 4.20 1xcqB1 ILE 20 HB -0.04 0.02 0.12 -0.04 1.89 1.94 1xcqB1 ILE 20 HG12 -0.35 0.02 0.02 -0.04 1.49 1.15 1xcqB1 ILE 20 HG13 -0.25 0.00 -0.11 -0.04 1.21 0.81 1xcqB1 ILE 20 HG23 -0.21 0.01 -0.06 -0.04 0.93 0.62 1xcqB1 ILE 20 HD13 -0.44 -0.01 -0.07 -0.04 0.88 0.32 1xcqB1 SER 21 H -0.04 0.13 0.24 -0.55 8.46 8.25 1xcqB1 SER 21 HA -0.10 0.38 1.32 -0.75 4.49 5.33 1xcqB1 SER 21 HB2 -0.13 -0.04 0.05 -0.04 3.95 3.79 1xcqB1 SER 21 HB3 -0.22 0.05 -0.08 -0.04 3.93 3.63 1xcqB1 CYS 22 H 0.04 0.13 -0.16 -0.55 8.50 7.97 1xcqB1 CYS 22 HA 0.04 0.12 0.40 -0.75 4.58 4.39 1xcqB1 CYS 22 HB2 0.03 0.12 -0.25 -0.04 2.97 2.82 1xcqB1 CYS 22 HB3 -0.01 0.16 0.08 -0.04 2.97 3.16 1xcqB1 LYS 23 H 0.01 0.86 0.38 -0.55 8.42 9.12 1xcqB1 LYS 23 HA -0.07 0.25 1.18 -0.75 4.32 4.93 1xcqB1 LYS 23 HB2 -0.02 -0.12 0.19 -0.04 1.87 1.88 1xcqB1 LYS 23 HB3 -0.01 -0.10 0.19 -0.04 1.79 1.82 1xcqB1 LYS 23 HG2 -0.06 0.07 -0.03 -0.04 1.46 1.40 1xcqB1 LYS 23 HG3 -0.06 0.28 0.20 -0.04 1.46 1.84 1xcqB1 LYS 23 HD2 -0.02 -0.09 0.00 -0.04 1.69 1.54 1xcqB1 LYS 23 HD3 -0.02 -0.05 -0.08 -0.04 1.68 1.48 1xcqB1 LYS 23 HE2 -0.02 -0.07 -0.01 -0.04 2.99 2.85 1xcqB1 LYS 23 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 1xcqB1 ALA 24 H -0.12 0.40 0.19 -0.55 8.40 8.33 1xcqB1 ALA 24 HA 0.05 0.18 1.42 -0.75 4.34 5.24 1xcqB1 ALA 24 HB3 0.04 -0.04 -0.04 -0.04 1.41 1.33 1xcqB1 SER 25 H 0.05 1.00 0.37 -0.55 8.46 9.33 1xcqB1 SER 25 HA -0.06 0.01 0.71 -0.75 4.49 4.39 1xcqB1 SER 25 HB2 0.00 -0.00 0.05 -0.04 3.95 3.96 1xcqB1 SER 25 HB3 -0.02 0.08 -0.00 -0.04 3.93 3.95 1xcqB1 GLY 26 H -0.03 -0.04 0.23 -0.55 8.43 8.05 1xcqB1 GLY 26 HA2 0.07 0.12 0.43 -0.51 4.01 4.12 1xcqB1 GLY 26 HA3 0.12 0.02 0.67 -0.51 4.01 4.32 1xcqB1 TYR 27 H -0.10 0.11 0.20 -0.55 8.29 7.95 1xcqB1 TYR 27 HA 0.10 0.12 0.53 -0.75 4.56 4.56 1xcqB1 TYR 27 HB2 0.27 0.03 -0.12 -0.04 3.06 3.19 1xcqB1 TYR 27 HB3 0.09 0.09 -0.12 -0.04 2.98 3.00 1xcqB1 TYR 27 HD2 0.22 0.02 -0.40 -0.04 7.15 6.94 1xcqB1 TYR 27 HE2 0.10 0.12 -0.17 -0.04 6.85 6.86 1xcqB1 THR 28 H 0.18 0.18 0.05 -0.55 8.28 8.15 1xcqB1 THR 28 HA 0.04 0.04 0.37 -0.75 4.39 4.09 1xcqB1 THR 28 HB 0.06 0.01 0.11 -0.04 4.32 4.45 1xcqB1 THR 28 HG23 0.02 -0.00 -0.15 -0.04 1.22 1.05 1xcqB1 PHE 29 H -0.00 0.27 0.42 -0.55 8.34 8.47 1xcqB1 PHE 29 HA -0.33 0.02 0.24 -0.75 4.62 3.80 1xcqB1 PHE 29 HB2 -0.15 0.08 0.21 -0.04 3.15 3.25 1xcqB1 PHE 29 HB3 -0.04 0.01 0.15 -0.04 3.06 3.14 1xcqB1 PHE 29 HD2 0.01 0.07 -0.01 -0.04 7.28 7.32 1xcqB1 PHE 29 HE2 0.05 -0.02 -0.09 -0.04 7.38 7.28 1xcqB1 PHE 29 HZ 0.06 -0.02 -0.16 -0.04 7.32 7.15 1xcqB1 THR 30 H 0.10 0.01 -0.37 -0.55 8.28 7.47 1xcqB1 THR 30 HA -0.22 0.09 0.86 -0.75 4.39 4.36 1xcqB1 THR 30 HB -0.02 0.06 0.33 -0.04 4.32 4.65 1xcqB1 THR 30 HG23 0.14 -0.02 0.13 -0.04 1.22 1.42 1xcqB1 ASP 31 H 0.04 0.38 -0.50 -0.55 8.40 7.77 1xcqB1 ASP 31 HA -0.16 0.06 0.42 -0.75 4.63 4.19 1xcqB1 ASP 31 HB2 -0.05 0.17 -0.13 -0.04 2.71 2.66 1xcqB1 ASP 31 HB3 -0.38 -0.09 0.16 -0.04 2.70 2.36 1xcqB1 PHE 32 H 0.04 0.26 -0.04 -0.55 8.34 8.04 1xcqB1 PHE 32 HA 0.00 0.04 0.45 -0.75 4.62 4.36 1xcqB1 PHE 32 HB2 0.08 0.02 -0.12 -0.04 3.15 3.08 1xcqB1 PHE 32 HB3 -0.08 -0.01 -0.03 -0.04 3.06 2.90 1xcqB1 PHE 32 HD2 0.06 -0.07 -0.09 -0.04 7.28 7.13 1xcqB1 PHE 32 HE2 -0.03 -0.13 -0.00 -0.04 7.38 7.17 1xcqB1 PHE 32 HZ -0.05 -0.06 0.01 -0.04 7.32 7.19 1xcqB1 SER 33 H 0.23 0.15 0.19 -0.55 8.46 8.49 1xcqB1 SER 33 HA 0.09 0.06 0.87 -0.75 4.49 4.76 1xcqB1 SER 33 HB2 0.39 0.06 0.13 -0.04 3.95 4.49 1xcqB1 SER 33 HB3 0.52 0.31 0.22 -0.04 3.93 4.94 1xcqB1 MET 34 H 0.13 0.20 0.36 -0.55 8.47 8.61 1xcqB1 MET 34 HA 0.09 0.24 0.94 -0.75 4.52 5.04 1xcqB1 MET 34 HB2 0.08 0.03 0.05 -0.04 2.15 2.26 1xcqB1 MET 34 HB3 -0.03 -0.05 0.14 -0.04 2.03 2.05 1xcqB1 MET 34 HG2 -0.30 0.00 -0.06 -0.04 2.63 2.23 1xcqB1 MET 34 HG3 -0.40 0.11 -0.07 -0.04 2.56 2.16 1xcqB1 MET 34 HE3 0.19 -0.00 -0.17 -0.04 2.10 2.08 1xcqB1 HIS 35 H 0.03 0.39 0.37 -0.55 8.41 8.66 1xcqB1 HIS 35 HA -0.01 0.26 1.15 -0.75 4.63 5.27 1xcqB1 HIS 35 HB2 -0.11 -0.06 0.02 -0.04 3.26 3.07 1xcqB1 HIS 35 HB3 -0.04 0.04 -0.02 -0.04 3.20 3.14 1xcqB1 HIS 35 HD2 0.04 -0.01 -0.40 -0.04 6.97 6.55 1xcqB1 HIS 35 HE1 -1.13 0.01 -0.15 -0.04 7.75 6.45 1xcqB1 TRP 36 H 0.13 0.42 0.31 -0.55 7.97 8.28 1xcqB1 TRP 36 HA 0.07 0.50 1.15 -0.75 4.62 5.58 1xcqB1 TRP 36 HB2 -0.13 -0.12 0.20 -0.04 3.23 3.14 1xcqB1 TRP 36 HB3 0.00 0.02 0.07 -0.04 3.23 3.28 1xcqB1 TRP 36 HD1 -1.62 -0.05 -0.16 -0.04 7.22 5.36 1xcqB1 TRP 36 HE1 -0.60 0.06 -0.07 -0.04 10.20 9.55 1xcqB1 TRP 36 HE3 0.06 0.41 0.12 -0.04 7.59 8.14 1xcqB1 TRP 36 HZ2 -0.03 0.17 -1.01 -0.04 7.44 6.53 1xcqB1 TRP 36 HZ3 -0.00 -0.08 -0.23 -0.04 7.13 6.77 1xcqB1 TRP 36 HH2 -0.03 0.01 -0.37 -0.04 7.19 6.76 1xcqB1 VAL 37 H 0.42 0.16 -0.10 -0.55 8.24 8.17 1xcqB1 VAL 37 HA 0.31 0.14 1.21 -0.75 4.13 5.05 1xcqB1 VAL 37 HB 0.41 -0.06 -0.03 -0.04 2.12 2.41 1xcqB1 VAL 37 HG13 0.26 0.06 -0.13 -0.04 0.97 1.12 1xcqB1 VAL 37 HG23 0.42 -0.02 -0.20 -0.04 0.95 1.10 1xcqB1 ASN 38 H 0.23 0.54 0.38 -0.55 8.53 9.13 1xcqB1 ASN 38 HA -0.06 0.26 0.96 -0.75 4.76 5.16 1xcqB1 ASN 38 HB2 -0.11 -0.04 -0.05 -0.04 2.88 2.64 1xcqB1 ASN 38 HB3 0.14 -0.10 0.04 -0.04 2.79 2.83 1xcqB1 ASN 38 HD21 -0.01 0.05 -0.16 -0.04 7.03 6.88 1xcqB1 ASN 38 HD22 0.17 -0.04 -0.12 -0.04 7.74 7.71 1xcqB1 GLN 39 H -0.13 0.44 0.14 -0.55 8.47 8.38 1xcqB1 GLN 39 HA 0.04 0.29 0.82 -0.75 4.36 4.76 1xcqB1 GLN 39 HB2 0.06 -0.03 -0.21 -0.04 2.15 1.93 1xcqB1 GLN 39 HB3 0.15 -0.04 -0.04 -0.04 2.02 2.05 1xcqB1 GLN 39 HG2 0.06 -0.08 -0.11 -0.04 2.40 2.24 1xcqB1 GLN 39 HG3 0.03 0.09 -0.41 -0.04 2.39 2.05 1xcqB1 GLN 39 HE21 -0.09 -0.07 -0.12 -0.04 6.97 6.64 1xcqB1 GLN 39 HE22 0.00 -0.02 -0.13 -0.04 7.69 7.50 1xcqB1 ALA 40 H 0.02 0.14 0.00 -0.55 8.40 8.02 1xcqB1 ALA 40 HA 0.00 0.07 0.51 -0.75 4.34 4.17 1xcqB1 ALA 40 HB3 0.02 -0.01 0.13 -0.04 1.41 1.51 1xcqB1 PRO 41 HA 0.01 0.20 0.88 -0.51 4.44 5.01 1xcqB1 PRO 41 HB2 0.02 0.01 0.12 -0.04 2.28 2.39 1xcqB1 PRO 41 HB3 0.01 0.04 0.09 -0.04 2.02 2.13 1xcqB1 PRO 41 HG2 0.03 0.05 0.08 -0.04 2.03 2.14 1xcqB1 PRO 41 HG3 0.02 0.11 -0.16 -0.04 2.03 1.95 1xcqB1 PRO 41 HD2 0.02 0.08 0.28 -0.04 3.68 4.03 1xcqB1 PRO 41 HD3 0.03 0.25 0.26 -0.04 3.65 4.15 1xcqB1 GLY 42 H 0.01 0.21 0.12 -0.55 8.43 8.23 1xcqB1 GLY 42 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 1xcqB1 GLY 42 HA3 0.01 -0.02 0.21 -0.51 4.01 3.70 1xcqB1 LYS 43 H 0.02 -0.03 -1.29 -0.55 8.42 6.57 1xcqB1 LYS 43 HA 0.02 0.16 0.82 -0.75 4.32 4.56 1xcqB1 LYS 43 HB2 0.02 -0.11 -0.14 -0.04 1.87 1.61 1xcqB1 LYS 43 HB3 0.03 -0.14 0.12 -0.04 1.79 1.75 1xcqB1 LYS 43 HG2 0.02 0.10 -0.24 -0.04 1.46 1.31 1xcqB1 LYS 43 HG3 0.02 0.00 0.04 -0.04 1.46 1.48 1xcqB1 LYS 43 HD2 0.02 -0.01 0.01 -0.04 1.69 1.67 1xcqB1 LYS 43 HD3 0.02 -0.04 0.02 -0.04 1.68 1.65 1xcqB1 LYS 43 HE2 0.02 -0.08 0.07 -0.04 2.99 2.96 1xcqB1 LYS 43 HE3 0.02 0.05 0.02 -0.04 2.99 3.04 1xcqB1 GLY 44 H 0.03 0.04 0.05 -0.55 8.43 8.01 1xcqB1 GLY 44 HA2 0.02 0.15 0.58 -0.51 4.01 4.25 1xcqB1 GLY 44 HA3 0.03 -0.00 0.31 -0.51 4.01 3.84 1xcqB1 LEU 45 H 0.06 0.10 0.14 -0.55 8.37 8.12 1xcqB1 LEU 45 HA 0.08 0.59 0.94 -0.75 4.35 5.21 1xcqB1 LEU 45 HB2 0.14 -0.07 0.05 -0.04 1.64 1.73 1xcqB1 LEU 45 HB3 0.12 0.07 0.06 -0.04 1.64 1.86 1xcqB1 LEU 45 HG 0.03 -0.11 0.02 -0.04 1.64 1.54 1xcqB1 LEU 45 HD13 0.05 -0.01 -0.06 -0.04 0.93 0.87 1xcqB1 LEU 45 HD23 -0.09 0.03 -0.24 -0.04 0.89 0.55 1xcqB1 ASN 46 H 0.18 0.51 0.25 -0.55 8.53 8.92 1xcqB1 ASN 46 HA 0.20 0.10 0.78 -0.75 4.76 5.08 1xcqB1 ASN 46 HB2 0.22 -0.03 0.01 -0.04 2.88 3.04 1xcqB1 ASN 46 HB3 0.23 0.03 -0.10 -0.04 2.79 2.91 1xcqB1 ASN 46 HD21 0.07 -0.01 -0.16 -0.04 7.03 6.89 1xcqB1 ASN 46 HD22 0.10 0.00 -0.21 -0.04 7.74 7.59 1xcqB1 TRP 47 H 0.42 0.18 0.05 -0.55 7.97 8.08 1xcqB1 TRP 47 HA 0.27 0.07 0.70 -0.75 4.62 4.91 1xcqB1 TRP 47 HB2 0.17 -0.00 0.07 -0.04 3.23 3.43 1xcqB1 TRP 47 HB3 0.17 -0.02 0.19 -0.04 3.23 3.53 1xcqB1 TRP 47 HD1 0.30 -0.01 -0.09 -0.04 7.22 7.38 1xcqB1 TRP 47 HE1 0.43 -0.01 -0.13 -0.04 10.20 10.45 1xcqB1 TRP 47 HE3 0.17 -0.03 -0.09 -0.04 7.59 7.60 1xcqB1 TRP 47 HZ2 -0.43 -0.00 -0.15 -0.04 7.44 6.82 1xcqB1 TRP 47 HZ3 0.20 -0.00 -0.11 -0.04 7.13 7.18 1xcqB1 TRP 47 HH2 0.35 -0.00 -0.10 -0.04 7.19 7.40 1xcqB1 MET 48 H 0.24 0.42 0.31 -0.55 8.47 8.89 1xcqB1 MET 48 HA 0.78 -0.01 0.32 -0.75 4.52 4.87 1xcqB1 MET 48 HB2 0.33 -0.07 0.30 -0.04 2.15 2.67 1xcqB1 MET 48 HB3 0.41 -0.02 0.00 -0.04 2.03 2.39 1xcqB1 MET 48 HG2 0.22 -0.01 -0.10 -0.04 2.63 2.71 1xcqB1 MET 48 HG3 0.24 -0.07 -0.30 -0.04 2.56 2.39 1xcqB1 MET 48 HE3 -0.19 0.00 -0.08 -0.04 2.10 1.79 1xcqB1 GLY 49 H -0.15 0.26 0.20 -0.55 8.43 8.20 1xcqB1 GLY 49 HA2 -1.24 0.01 0.30 -0.51 4.01 2.57 1xcqB1 GLY 49 HA3 0.05 0.33 0.61 -0.51 4.01 4.49 1xcqB1 TRP 50 H 0.09 0.46 0.34 -0.55 7.97 8.31 1xcqB1 TRP 50 HA -0.04 0.19 1.02 -0.75 4.62 5.04 1xcqB1 TRP 50 HB2 -0.37 0.05 -0.17 -0.04 3.23 2.70 1xcqB1 TRP 50 HB3 -0.89 0.04 -0.51 -0.04 3.23 1.82 1xcqB1 TRP 50 HD1 -0.25 -0.05 -0.11 -0.04 7.22 6.76 1xcqB1 TRP 50 HE1 0.24 0.02 -0.08 -0.04 10.20 10.34 1xcqB1 TRP 50 HE3 -0.02 0.07 -0.42 -0.04 7.59 7.18 1xcqB1 TRP 50 HZ2 0.07 0.02 -0.08 -0.04 7.44 7.41 1xcqB1 TRP 50 HZ3 0.06 -0.09 -0.06 -0.04 7.13 7.00 1xcqB1 TRP 50 HH2 0.06 -0.00 -0.06 -0.04 7.19 7.14 1xcqB1 VAL 51 H 0.26 0.52 0.26 -0.55 8.24 8.73 1xcqB1 VAL 51 HA -0.09 0.34 0.89 -0.75 4.13 4.52 1xcqB1 VAL 51 HB 0.13 -0.09 0.01 -0.04 2.12 2.13 1xcqB1 VAL 51 HG13 0.09 -0.01 -0.40 -0.04 0.97 0.62 1xcqB1 VAL 51 HG23 0.29 0.07 -0.12 -0.04 0.95 1.15 1xcqB1 ASN 52 H -0.29 0.66 0.28 -0.55 8.53 8.64 1xcqB1 ASN 52 HA 0.25 0.10 0.61 -0.75 4.76 4.97 1xcqB1 ASN 52 HB2 -0.30 0.16 0.12 -0.04 2.88 2.82 1xcqB1 ASN 52 HB3 -0.12 -0.15 0.22 -0.04 2.79 2.69 1xcqB1 ASN 52 HD21 0.10 0.04 0.02 -0.04 7.03 7.15 1xcqB1 ASN 52 HD22 0.07 0.10 0.02 -0.04 7.74 7.89 1xcqB1 THR 53 H 0.10 0.22 0.21 -0.55 8.28 8.26 1xcqB1 THR 53 HA -0.04 0.06 0.22 -0.75 4.39 3.88 1xcqB1 THR 53 HB -0.33 0.03 0.29 -0.04 4.32 4.26 1xcqB1 THR 53 HG23 -0.36 0.04 0.25 -0.04 1.22 1.12 1xcqB1 GLU 54 H 0.02 0.46 -1.20 -0.55 8.60 7.33 1xcqB1 GLU 54 HA 0.01 0.22 0.71 -0.75 4.29 4.47 1xcqB1 GLU 54 HB2 0.00 0.09 -0.04 -0.04 2.09 2.10 1xcqB1 GLU 54 HB3 0.02 -0.22 0.08 -0.04 1.99 1.83 1xcqB1 GLU 54 HG2 0.01 -0.01 -0.04 -0.04 2.34 2.26 1xcqB1 GLU 54 HG3 0.01 0.01 -0.31 -0.04 2.34 2.00 1xcqB1 THR 55 H 0.01 0.09 0.10 -0.55 8.28 7.93 1xcqB1 THR 55 HA -0.01 0.10 0.43 -0.75 4.39 4.16 1xcqB1 THR 55 HB -0.03 -0.13 0.17 -0.04 4.32 4.28 1xcqB1 THR 55 HG23 -0.07 0.02 -0.05 -0.04 1.22 1.07 1xcqB1 GLY 56 H -0.00 0.21 -0.64 -0.55 8.43 7.45 1xcqB1 GLY 56 HA2 0.01 -0.04 0.15 -0.51 4.01 3.63 1xcqB1 GLY 56 HA3 0.01 0.05 0.35 -0.51 4.01 3.91 1xcqB1 GLU 57 H -0.10 -0.05 -0.06 -0.55 8.60 7.85 1xcqB1 GLU 57 HA -0.10 0.24 0.84 -0.75 4.29 4.51 1xcqB1 GLU 57 HB2 -0.10 0.09 -0.23 -0.04 2.09 1.81 1xcqB1 GLU 57 HB3 -0.19 -0.11 -0.02 -0.04 1.99 1.63 1xcqB1 GLU 57 HG2 -0.12 -0.06 0.01 -0.04 2.34 2.13 1xcqB1 GLU 57 HG3 -0.17 0.10 0.12 -0.04 2.34 2.34 1xcqB1 PRO 58 HA -0.34 0.31 1.19 -0.51 4.44 5.09 1xcqB1 PRO 58 HB2 -0.85 0.02 -0.08 -0.04 2.28 1.32 1xcqB1 PRO 58 HB3 -0.07 0.03 -0.07 -0.04 2.02 1.86 1xcqB1 PRO 58 HG2 -0.68 0.00 0.08 -0.04 2.03 1.40 1xcqB1 PRO 58 HG3 -0.23 0.07 0.08 -0.04 2.03 1.91 1xcqB1 PRO 58 HD2 -0.21 0.10 0.30 -0.04 3.68 3.83 1xcqB1 PRO 58 HD3 -0.11 0.23 0.11 -0.04 3.65 3.84 1xcqB1 THR 59 H -0.50 0.68 0.33 -0.55 8.28 8.24 1xcqB1 THR 59 HA -0.39 0.17 1.02 -0.75 4.39 4.43 1xcqB1 THR 59 HB -0.96 0.00 0.18 -0.04 4.32 3.50 1xcqB1 THR 59 HG23 0.21 -0.01 -0.09 -0.04 1.22 1.29 1xcqB1 TYR 60 H -0.35 0.14 0.08 -0.55 8.29 7.61 1xcqB1 TYR 60 HA -0.13 0.16 0.81 -0.75 4.56 4.64 1xcqB1 TYR 60 HB2 -0.07 -0.10 0.03 -0.04 3.06 2.87 1xcqB1 TYR 60 HB3 -0.06 0.25 -0.02 -0.04 2.98 3.11 1xcqB1 TYR 60 HD2 -0.63 -0.05 -0.08 -0.04 7.15 6.35 1xcqB1 TYR 60 HE2 -0.62 -0.12 -0.03 -0.04 6.85 6.04 1xcqB1 ALA 61 H 0.21 0.53 0.30 -0.55 8.40 8.90 1xcqB1 ALA 61 HA 0.20 0.07 0.73 -0.75 4.34 4.59 1xcqB1 ALA 61 HB3 0.20 -0.02 0.13 -0.04 1.41 1.67 1xcqB1 ASP 62 H 0.06 0.13 0.15 -0.55 8.40 8.20 1xcqB1 ASP 62 HA 0.02 0.08 0.25 -0.75 4.63 4.22 1xcqB1 ASP 62 HB2 -0.01 -0.03 0.15 -0.04 2.71 2.78 1xcqB1 ASP 62 HB3 -0.02 0.04 -0.01 -0.04 2.70 2.67 1xcqB1 ASP 63 H -0.19 0.07 -0.15 -0.55 8.40 7.59 1xcqB1 ASP 63 HA -0.16 0.12 0.43 -0.75 4.63 4.27 1xcqB1 ASP 63 HB2 -0.44 -0.01 0.02 -0.04 2.71 2.24 1xcqB1 ASP 63 HB3 -0.40 0.05 0.11 -0.04 2.70 2.42 1xcqB1 PHE 64 H -0.14 0.42 -1.12 -0.55 8.34 6.95 1xcqB1 PHE 64 HA -0.37 0.17 0.70 -0.75 4.62 4.36 1xcqB1 PHE 64 HB2 -0.12 -0.02 0.11 -0.04 3.15 3.08 1xcqB1 PHE 64 HB3 -0.33 -0.04 0.16 -0.04 3.06 2.81 1xcqB1 PHE 64 HD2 -0.41 0.20 0.17 -0.04 7.28 7.19 1xcqB1 PHE 64 HE2 -0.13 -0.02 -0.25 -0.04 7.38 6.95 1xcqB1 PHE 64 HZ -0.07 -0.05 -0.16 -0.04 7.32 7.00 1xcqB1 LYS 65 H -0.02 0.33 0.04 -0.55 8.42 8.21 1xcqB1 LYS 65 HA 0.04 -0.01 0.66 -0.75 4.32 4.26 1xcqB1 LYS 65 HB2 0.03 0.02 0.16 -0.04 1.87 2.04 1xcqB1 LYS 65 HB3 0.01 0.00 0.20 -0.04 1.79 1.96 1xcqB1 LYS 65 HG2 0.04 -0.05 0.02 -0.04 1.46 1.42 1xcqB1 LYS 65 HG3 0.03 -0.04 -0.12 -0.04 1.46 1.29 1xcqB1 LYS 65 HD2 0.08 -0.05 0.02 -0.04 1.69 1.70 1xcqB1 LYS 65 HD3 0.08 -0.05 0.15 -0.04 1.68 1.82 1xcqB1 LYS 65 HE2 0.08 -0.03 -0.02 -0.04 2.99 2.98 1xcqB1 LYS 65 HE3 0.16 -0.04 0.02 -0.04 2.99 3.09 1xcqB1 GLY 66 H -0.13 0.14 0.16 -0.55 8.43 8.05 1xcqB1 GLY 66 HA2 -0.05 -0.04 0.31 -0.51 4.01 3.73 1xcqB1 GLY 66 HA3 -0.00 0.07 0.25 -0.51 4.01 3.81 1xcqB1 ARG 67 H -0.04 0.08 0.02 -0.55 8.46 7.98 1xcqB1 ARG 67 HA -0.08 -0.03 0.36 -0.75 4.34 3.83 1xcqB1 ARG 67 HB2 0.29 0.16 0.09 -0.04 1.90 2.39 1xcqB1 ARG 67 HB3 -0.01 0.10 0.08 -0.04 1.80 1.93 1xcqB1 ARG 67 HG2 0.01 -0.11 -0.11 -0.04 1.67 1.43 1xcqB1 ARG 67 HG3 0.07 0.13 -0.59 -0.04 1.67 1.24 1xcqB1 ARG 67 HD2 0.04 0.04 -0.02 -0.04 3.22 3.23 1xcqB1 ARG 67 HD3 0.05 -0.05 -0.06 -0.04 3.22 3.12 1xcqB1 PHE 68 H 0.16 0.77 -0.25 -0.55 8.34 8.47 1xcqB1 PHE 68 HA -0.22 0.19 0.95 -0.75 4.62 4.79 1xcqB1 PHE 68 HB2 -0.29 0.17 0.12 -0.04 3.15 3.10 1xcqB1 PHE 68 HB3 -0.34 -0.05 -0.04 -0.04 3.06 2.59 1xcqB1 PHE 68 HD2 -0.17 0.02 -0.02 -0.04 7.28 7.07 1xcqB1 PHE 68 HE2 -0.02 0.01 -0.05 -0.04 7.38 7.28 1xcqB1 PHE 68 HZ 0.03 -0.00 -0.03 -0.04 7.32 7.28 1xcqB1 ALA 69 H -0.16 0.75 0.37 -0.55 8.40 8.81 1xcqB1 ALA 69 HA -0.42 0.31 1.39 -0.75 4.34 4.86 1xcqB1 ALA 69 HB3 0.01 -0.00 -0.21 -0.04 1.41 1.16 1xcqB1 PHE 70 H 0.53 0.19 0.11 -0.55 8.34 8.61 1xcqB1 PHE 70 HA 0.19 0.16 0.76 -0.75 4.62 4.98 1xcqB1 PHE 70 HB2 0.21 -0.05 -0.06 -0.04 3.15 3.21 1xcqB1 PHE 70 HB3 0.36 0.07 -0.05 -0.04 3.06 3.40 1xcqB1 PHE 70 HD2 0.15 0.07 -0.81 -0.04 7.28 6.65 1xcqB1 PHE 70 HE2 0.03 -0.04 -0.31 -0.04 7.38 7.02 1xcqB1 PHE 70 HZ 0.08 -0.07 -0.22 -0.04 7.32 7.07 1xcqB1 SER 71 H 0.35 0.48 0.11 -0.55 8.46 8.85 1xcqB1 SER 71 HA 0.13 0.19 0.41 -0.75 4.49 4.46 1xcqB1 SER 71 HB2 -0.02 -0.07 0.06 -0.04 3.95 3.88 1xcqB1 SER 71 HB3 0.09 0.18 -0.13 -0.04 3.93 4.03 1xcqB1 LEU 72 H -0.01 0.24 0.02 -0.55 8.37 8.08 1xcqB1 LEU 72 HA -0.04 0.02 0.49 -0.75 4.35 4.07 1xcqB1 LEU 72 HB2 0.26 0.10 0.00 -0.04 1.64 1.96 1xcqB1 LEU 72 HB3 0.22 0.17 -0.02 -0.04 1.64 1.97 1xcqB1 LEU 72 HG 0.20 -0.08 -0.03 -0.04 1.64 1.69 1xcqB1 LEU 72 HD13 0.22 0.01 -0.16 -0.04 0.93 0.95 1xcqB1 LEU 72 HD23 0.08 0.01 -0.06 -0.04 0.89 0.88 1xcqB1 GLU 73 H -0.26 0.23 0.05 -0.55 8.60 8.08 1xcqB1 GLU 73 HA -0.06 0.10 0.66 -0.75 4.29 4.24 1xcqB1 GLU 73 HB2 -0.23 0.03 0.15 -0.04 2.09 2.00 1xcqB1 GLU 73 HB3 -0.10 0.01 0.22 -0.04 1.99 2.08 1xcqB1 GLU 73 HG2 -0.06 0.06 0.10 -0.04 2.34 2.39 1xcqB1 GLU 73 HG3 -0.05 0.06 0.07 -0.04 2.34 2.38 1xcqB1 THR 74 H 0.05 0.61 0.09 -0.55 8.28 8.48 1xcqB1 THR 74 HA 0.30 0.04 0.29 -0.75 4.39 4.26 1xcqB1 THR 74 HB 0.06 0.00 -0.16 -0.04 4.32 4.18 1xcqB1 THR 74 HG23 0.15 0.01 0.07 -0.04 1.22 1.41 1xcqB1 SER 75 H -0.01 -0.20 -1.44 -0.55 8.46 6.26 1xcqB1 SER 75 HA 0.00 0.10 0.57 -0.75 4.49 4.41 1xcqB1 SER 75 HB2 -0.00 -0.01 0.02 -0.04 3.95 3.92 1xcqB1 SER 75 HB3 -0.02 -0.07 0.10 -0.04 3.93 3.91 1xcqB1 ALA 76 H -0.05 0.14 0.11 -0.55 8.40 8.06 1xcqB1 ALA 76 HA -0.05 0.06 0.22 -0.75 4.34 3.82 1xcqB1 ALA 76 HB3 -0.01 -0.01 0.11 -0.04 1.41 1.46 1xcqB1 SER 77 H -0.18 0.10 -2.16 -0.55 8.46 5.68 1xcqB1 SER 77 HA -0.85 -0.03 0.24 -0.75 4.49 3.09 1xcqB1 SER 77 HB2 -0.16 0.02 -0.03 -0.04 3.95 3.75 1xcqB1 SER 77 HB3 -0.27 0.08 0.30 -0.04 3.93 3.99 1xcqB1 THR 78 H -0.63 0.23 -0.19 -0.55 8.28 7.14 1xcqB1 THR 78 HA -0.10 0.36 0.82 -0.75 4.39 4.72 1xcqB1 THR 78 HB 0.07 -0.12 -0.17 -0.04 4.32 4.06 1xcqB1 THR 78 HG23 0.24 -0.06 -0.38 -0.04 1.22 0.98 1xcqB1 ALA 79 H 0.09 0.55 0.22 -0.55 8.40 8.71 1xcqB1 ALA 79 HA 0.24 0.01 1.06 -0.75 4.34 4.89 1xcqB1 ALA 79 HB3 0.27 0.01 0.06 -0.04 1.41 1.71 1xcqB1 TYR 80 H 0.35 0.19 0.04 -0.55 8.29 8.32 1xcqB1 TYR 80 HA 0.27 0.20 0.59 -0.75 4.56 4.87 1xcqB1 TYR 80 HB2 0.12 -0.13 -0.09 -0.04 3.06 2.92 1xcqB1 TYR 80 HB3 0.06 0.06 0.07 -0.04 2.98 3.13 1xcqB1 TYR 80 HD2 0.06 -0.05 -0.33 -0.04 7.15 6.79 1xcqB1 TYR 80 HE2 0.00 0.02 -0.12 -0.04 6.85 6.71 1xcqB1 LEU 81 H 0.10 0.53 0.27 -0.55 8.37 8.72 1xcqB1 LEU 81 HA -0.23 0.19 0.65 -0.75 4.35 4.20 1xcqB1 LEU 81 HB2 -2.76 0.06 -0.15 -0.04 1.64 -1.25 1xcqB1 LEU 81 HB3 -0.84 -0.08 0.03 -0.04 1.64 0.71 1xcqB1 LEU 81 HG -1.26 0.04 0.02 -0.04 1.64 0.40 1xcqB1 LEU 81 HD13 -1.25 -0.01 -0.07 -0.04 0.93 -0.44 1xcqB1 LEU 81 HD23 -0.37 0.02 -0.20 -0.04 0.89 0.30 1xcqB1 GLN 82 H -0.07 0.69 0.34 -0.55 8.47 8.88 1xcqB1 GLN 82 HA -0.16 0.27 1.13 -0.75 4.36 4.84 1xcqB1 GLN 82 HB2 0.03 -0.11 -0.14 -0.04 2.15 1.90 1xcqB1 GLN 82 HB3 -0.05 -0.02 -0.03 -0.04 2.02 1.88 1xcqB1 GLN 82 HG2 -0.09 0.11 0.04 -0.04 2.40 2.43 1xcqB1 GLN 82 HG3 -0.05 0.01 0.03 -0.04 2.39 2.34 1xcqB1 GLN 82 HE21 -0.01 -0.04 -0.08 -0.04 6.97 6.80 1xcqB1 GLN 82 HE22 -0.04 0.05 -0.12 -0.04 7.69 7.54 1xcqB1 ILE 83 H -0.24 0.53 0.38 -0.55 8.25 8.38 1xcqB1 ILE 83 HA -0.54 0.34 0.73 -0.75 4.18 3.95 1xcqB1 ILE 83 HB -0.37 -0.07 -0.03 -0.04 1.89 1.39 1xcqB1 ILE 83 HG12 -0.92 0.08 -0.17 -0.04 1.49 0.43 1xcqB1 ILE 83 HG13 -0.48 -0.08 -0.42 -0.04 1.21 0.18 1xcqB1 ILE 83 HG23 -0.71 0.02 -0.09 -0.04 0.93 0.11 1xcqB1 ILE 83 HD13 -0.41 0.01 -0.14 -0.04 0.88 0.30 1xcqB1 ASN 84 H -0.33 0.31 0.14 -0.55 8.53 8.10 1xcqB1 ASN 84 HA -0.12 0.12 0.96 -0.75 4.76 4.97 1xcqB1 ASN 84 HB2 -0.12 -0.03 0.08 -0.04 2.88 2.77 1xcqB1 ASN 84 HB3 -0.07 0.01 -0.10 -0.04 2.79 2.59 1xcqB1 ASN 84 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.91 1xcqB1 ASN 84 HD22 -0.04 -0.02 -0.02 -0.04 7.74 7.62 1xcqB1 SER 85 H -0.06 0.20 0.10 -0.55 8.46 8.15 1xcqB1 SER 85 HA -0.03 0.09 0.26 -0.75 4.49 4.06 1xcqB1 SER 85 HB2 -0.01 0.00 0.19 -0.04 3.95 4.09 1xcqB1 SER 85 HB3 -0.01 0.01 0.12 -0.04 3.93 4.00 1xcqB1 LEU 86 H -0.04 0.12 -0.15 -0.55 8.37 7.76 1xcqB1 LEU 86 HA -0.01 0.14 0.20 -0.75 4.35 3.92 1xcqB1 LEU 86 HB2 -0.03 -0.17 -0.12 -0.04 1.64 1.29 1xcqB1 LEU 86 HB3 0.00 0.00 -0.32 -0.04 1.64 1.28 1xcqB1 LEU 86 HG -0.03 0.09 -0.19 -0.04 1.64 1.47 1xcqB1 LEU 86 HD13 -0.13 0.01 -0.38 -0.04 0.93 0.39 1xcqB1 LEU 86 HD23 -0.04 -0.00 -0.34 -0.04 0.89 0.47 1xcqB1 LYS 87 H 0.05 0.31 0.17 -0.55 8.42 8.40 1xcqB1 LYS 87 HA 0.03 0.16 0.80 -0.75 4.32 4.55 1xcqB1 LYS 87 HB2 0.07 0.05 -0.07 -0.04 1.87 1.88 1xcqB1 LYS 87 HB3 0.04 -0.11 -0.06 -0.04 1.79 1.62 1xcqB1 LYS 87 HG2 0.03 0.00 -0.05 -0.04 1.46 1.40 1xcqB1 LYS 87 HG3 0.04 0.18 -0.20 -0.04 1.46 1.45 1xcqB1 LYS 87 HD2 0.04 -0.05 -0.04 -0.04 1.69 1.59 1xcqB1 LYS 87 HD3 0.03 0.02 -0.04 -0.04 1.68 1.66 1xcqB1 LYS 87 HE2 0.08 0.06 -0.06 -0.04 2.99 3.03 1xcqB1 LYS 87 HE3 0.06 -0.05 -0.08 -0.04 2.99 2.89 1xcqB1 ASN 88 H 0.03 0.19 0.09 -0.55 8.53 8.30 1xcqB1 ASN 88 HA 0.04 0.20 0.46 -0.75 4.76 4.71 1xcqB1 ASN 88 HB2 0.03 -0.01 0.14 -0.04 2.88 3.00 1xcqB1 ASN 88 HB3 0.03 0.07 0.09 -0.04 2.79 2.94 1xcqB1 ASN 88 HD21 0.02 -0.00 0.07 -0.04 7.03 7.08 1xcqB1 ASN 88 HD22 0.02 0.00 0.09 -0.04 7.74 7.81 1xcqB1 GLU 89 H 0.05 0.06 -0.53 -0.55 8.60 7.64 1xcqB1 GLU 89 HA 0.05 0.18 0.65 -0.75 4.29 4.42 1xcqB1 GLU 89 HB2 0.06 -0.02 -0.12 -0.04 2.09 1.97 1xcqB1 GLU 89 HB3 0.05 0.06 0.09 -0.04 1.99 2.15 1xcqB1 GLU 89 HG2 0.03 0.02 -0.02 -0.04 2.34 2.34 1xcqB1 GLU 89 HG3 0.04 0.07 -0.02 -0.04 2.34 2.38 1xcqB1 ASP 90 H 0.07 0.66 -0.22 -0.55 8.40 8.37 1xcqB1 ASP 90 HA 0.16 0.14 0.76 -0.75 4.63 4.95 1xcqB1 ASP 90 HB2 0.08 0.74 0.28 -0.04 2.71 3.77 1xcqB1 ASP 90 HB3 0.12 -0.05 0.01 -0.04 2.70 2.73 1xcqB1 THR 91 H 0.07 0.04 -0.19 -0.55 8.28 7.65 1xcqB1 THR 91 HA 0.09 0.05 0.47 -0.75 4.39 4.24 1xcqB1 THR 91 HB 0.06 0.01 0.25 -0.04 4.32 4.60 1xcqB1 THR 91 HG23 0.05 -0.04 0.10 -0.04 1.22 1.30 1xcqB1 ALA 92 H 0.15 0.45 0.30 -0.55 8.40 8.75 1xcqB1 ALA 92 HA 0.03 0.01 0.10 -0.75 4.34 3.72 1xcqB1 ALA 92 HB3 -0.04 0.09 -0.08 -0.04 1.41 1.34 1xcqB1 THR 93 H -0.02 0.56 0.28 -0.55 8.28 8.55 1xcqB1 THR 93 HA 0.08 0.29 0.77 -0.75 4.39 4.77 1xcqB1 THR 93 HB 0.02 0.03 0.16 -0.04 4.32 4.50 1xcqB1 THR 93 HG23 -0.08 -0.03 -0.12 -0.04 1.22 0.96 1xcqB1 TYR 94 H 0.16 0.38 0.27 -0.55 8.29 8.55 1xcqB1 TYR 94 HA 0.11 0.36 1.15 -0.75 4.56 5.42 1xcqB1 TYR 94 HB2 -0.04 -0.10 0.24 -0.04 3.06 3.12 1xcqB1 TYR 94 HB3 0.06 -0.06 0.16 -0.04 2.98 3.10 1xcqB1 TYR 94 HD2 -0.07 0.10 -0.05 -0.04 7.15 7.09 1xcqB1 TYR 94 HE2 -0.01 0.07 -0.11 -0.04 6.85 6.77 1xcqB1 PHE 95 H 0.54 0.29 0.29 -0.55 8.34 8.90 1xcqB1 PHE 95 HA 0.24 0.04 0.90 -0.75 4.62 5.04 1xcqB1 PHE 95 HB2 0.27 -0.03 -0.06 -0.04 3.15 3.29 1xcqB1 PHE 95 HB3 0.34 -0.13 -0.01 -0.04 3.06 3.22 1xcqB1 PHE 95 HD2 0.06 -0.05 -0.27 -0.04 7.28 6.97 1xcqB1 PHE 95 HE2 -0.12 0.09 -0.27 -0.04 7.38 7.04 1xcqB1 PHE 95 HZ -0.15 0.02 -0.16 -0.04 7.32 7.00 1xcqB1 CYS 96 H 0.36 0.17 0.25 -0.55 8.50 8.73 1xcqB1 CYS 96 HA -0.21 0.76 1.03 -0.75 4.58 5.41 1xcqB1 CYS 96 HB2 -0.72 0.06 0.03 -0.04 2.97 2.30 1xcqB1 CYS 96 HB3 -0.92 0.06 -0.27 -0.04 2.97 1.79 1xcqB1 ALA 97 H -0.18 0.41 0.35 -0.55 8.40 8.43 1xcqB1 ALA 97 HA -0.04 0.25 0.83 -0.75 4.34 4.63 1xcqB1 ALA 97 HB3 -0.50 -0.01 -0.05 -0.04 1.41 0.81 1xcqB1 ARG 98 H -0.21 0.67 0.34 -0.55 8.46 8.70 1xcqB1 ARG 98 HA -0.14 0.14 0.86 -0.75 4.34 4.45 1xcqB1 ARG 98 HB2 -0.39 0.07 0.06 -0.04 1.90 1.60 1xcqB1 ARG 98 HB3 -0.38 -0.19 0.12 -0.04 1.80 1.31 1xcqB1 ARG 98 HG2 -0.78 -0.04 -0.24 -0.04 1.67 0.57 1xcqB1 ARG 98 HG3 -0.67 0.08 -0.10 -0.04 1.67 0.95 1xcqB1 ARG 98 HD2 -1.41 0.03 -0.16 -0.04 3.22 1.64 1xcqB1 ARG 98 HD3 -1.91 0.01 -0.16 -0.04 3.22 1.11 1xcqB1 PHE 99 H -0.03 0.34 0.15 -0.55 8.34 8.26 1xcqB1 PHE 99 HA -0.32 0.27 1.09 -0.75 4.62 4.91 1xcqB1 PHE 99 HB2 -0.62 -0.07 -0.14 -0.04 3.15 2.28 1xcqB1 PHE 99 HB3 -0.32 -0.01 0.09 -0.04 3.06 2.78 1xcqB1 PHE 99 HD2 -0.55 -0.05 -0.19 -0.04 7.28 6.44 1xcqB1 PHE 99 HE2 -0.37 0.03 -0.25 -0.04 7.38 6.75 1xcqB1 PHE 99 HZ -0.24 0.01 -0.08 -0.04 7.32 6.97 1xcqB1 LEU 100 H -0.76 0.17 0.18 -0.55 8.37 7.41 1xcqB1 LEU 100 HA -0.17 0.25 0.47 -0.75 4.35 4.15 1xcqB1 LEU 100 HB2 -0.64 -0.09 0.09 -0.04 1.64 0.95 1xcqB1 LEU 100 HB3 -0.24 -0.20 0.26 -0.04 1.64 1.42 1xcqB1 LEU 100 HG -0.47 0.10 -0.01 -0.04 1.64 1.22 1xcqB1 LEU 100 HD13 -0.49 0.00 -0.11 -0.04 0.93 0.29 1xcqB1 LEU 100 HD23 -0.24 0.01 0.01 -0.04 0.89 0.64 1xcqB1 LEU 101 H -0.20 0.15 0.19 -0.55 8.37 7.97 1xcqB1 LEU 101 HA -0.21 0.15 0.41 -0.75 4.35 3.95 1xcqB1 LEU 101 HB2 -0.09 -0.03 0.14 -0.04 1.64 1.61 1xcqB1 LEU 101 HB3 -0.10 0.06 -0.01 -0.04 1.64 1.55 1xcqB1 LEU 101 HG -0.04 0.03 0.02 -0.04 1.64 1.61 1xcqB1 LEU 101 HD13 -0.05 0.02 0.00 -0.04 0.93 0.87 1xcqB1 LEU 101 HD23 -0.02 -0.01 -0.04 -0.04 0.89 0.78 1xcqB1 ARG 102 H -0.36 -0.02 -0.01 -0.55 8.46 7.52 1xcqB1 ARG 102 HA -0.15 0.12 0.29 -0.75 4.34 3.84 1xcqB1 ARG 102 HB2 -0.57 -0.11 0.06 -0.04 1.90 1.24 1xcqB1 ARG 102 HB3 -0.00 0.08 0.02 -0.04 1.80 1.86 1xcqB1 ARG 102 HG2 -0.14 -0.07 0.06 -0.04 1.67 1.48 1xcqB1 ARG 102 HG3 -0.01 0.05 0.02 -0.04 1.67 1.68 1xcqB1 ARG 102 HD2 -0.03 0.04 0.01 -0.04 3.22 3.20 1xcqB1 ARG 102 HD3 -0.08 0.02 -0.04 -0.04 3.22 3.09 1xcqB1 GLN 103 H -0.77 -0.06 -0.74 -0.55 8.47 6.36 1xcqB1 GLN 103 HA -0.85 0.13 0.15 -0.75 4.36 3.03 1xcqB1 GLN 103 HB2 -0.12 0.16 0.37 -0.04 2.15 2.52 1xcqB1 GLN 103 HB3 -0.09 -0.07 0.25 -0.04 2.02 2.07 1xcqB1 GLN 103 HG2 -0.14 0.30 -0.27 -0.04 2.40 2.25 1xcqB1 GLN 103 HG3 -0.07 -0.10 0.07 -0.04 2.39 2.25 1xcqB1 GLN 103 HE21 0.17 -0.04 -0.03 -0.04 6.97 7.04 1xcqB1 GLN 103 HE22 0.05 -0.04 0.01 -0.04 7.69 7.67 1xcqB1 TYR 104 H -1.01 -0.08 -0.03 -0.55 8.29 6.62 1xcqB1 TYR 104 HA -0.49 0.28 0.69 -0.75 4.56 4.28 1xcqB1 TYR 104 HB2 -0.22 -0.07 0.11 -0.04 3.06 2.84 1xcqB1 TYR 104 HB3 -0.22 0.12 -0.19 -0.04 2.98 2.64 1xcqB1 TYR 104 HD2 -0.21 0.05 -0.36 -0.04 7.15 6.59 1xcqB1 TYR 104 HE2 -0.16 0.03 -0.11 -0.04 6.85 6.57 1xcqB1 PHE 105 H 0.03 0.26 0.05 -0.55 8.34 8.13 1xcqB1 PHE 105 HA -0.33 0.42 1.11 -0.75 4.62 5.07 1xcqB1 PHE 105 HB2 -0.72 0.01 0.10 -0.04 3.15 2.51 1xcqB1 PHE 105 HB3 -1.25 -0.01 -0.12 -0.04 3.06 1.64 1xcqB1 PHE 105 HD2 -0.40 0.06 -0.26 -0.04 7.28 6.63 1xcqB1 PHE 105 HE2 -0.33 0.01 -0.19 -0.04 7.38 6.82 1xcqB1 PHE 105 HZ 0.18 0.00 -0.18 -0.04 7.32 7.28 1xcqB1 ASP 106 H -0.17 0.41 0.17 -0.55 8.40 8.27 1xcqB1 ASP 106 HA 0.02 0.18 0.50 -0.75 4.63 4.58 1xcqB1 ASP 106 HB2 -0.03 0.05 -0.02 -0.04 2.71 2.67 1xcqB1 ASP 106 HB3 0.09 -0.07 -0.02 -0.04 2.70 2.66 1xcqB1 VAL 107 H -0.19 0.10 0.08 -0.55 8.24 7.67 1xcqB1 VAL 107 HA 0.11 0.12 0.51 -0.75 4.13 4.11 1xcqB1 VAL 107 HB -0.01 0.13 0.03 -0.04 2.12 2.22 1xcqB1 VAL 107 HG13 -0.14 -0.06 -0.02 -0.04 0.97 0.70 1xcqB1 VAL 107 HG23 0.08 0.06 -0.03 -0.04 0.95 1.01 1xcqB1 TRP 108 H 0.58 0.19 0.03 -0.55 7.97 8.21 1xcqB1 TRP 108 HA -0.02 0.10 1.41 -0.75 4.62 5.35 1xcqB1 TRP 108 HB2 0.09 0.17 0.13 -0.04 3.23 3.58 1xcqB1 TRP 108 HB3 0.03 -0.08 0.10 -0.04 3.23 3.24 1xcqB1 TRP 108 HD1 0.01 0.00 -0.02 -0.04 7.22 7.17 1xcqB1 TRP 108 HE1 0.01 0.06 -0.06 -0.04 10.20 10.16 1xcqB1 TRP 108 HE3 -0.21 -0.07 -0.16 -0.04 7.59 7.11 1xcqB1 TRP 108 HZ2 0.07 0.01 -0.05 -0.04 7.44 7.43 1xcqB1 TRP 108 HZ3 -0.23 -0.03 -0.14 -0.04 7.13 6.68 1xcqB1 TRP 108 HH2 0.05 -0.00 -0.10 -0.04 7.19 7.10 1xcqB1 GLY 109 H 0.49 0.01 0.27 -0.55 8.43 8.65 1xcqB1 GLY 109 HA2 0.16 0.34 1.00 -0.51 4.01 5.01 1xcqB1 GLY 109 HA3 0.16 -0.15 0.52 -0.51 4.01 4.04 1xcqB1 ALA 110 H 0.05 0.12 0.28 -0.55 8.40 8.30 1xcqB1 ALA 110 HA 0.06 0.18 0.87 -0.75 4.34 4.70 1xcqB1 ALA 110 HB3 0.01 0.02 0.11 -0.04 1.41 1.51 1xcqB1 GLY 111 H -0.04 -0.28 0.04 -0.55 8.43 7.60 1xcqB1 GLY 111 HA2 -0.28 -0.05 0.35 -0.51 4.01 3.53 1xcqB1 GLY 111 HA3 -0.76 0.23 0.47 -0.51 4.01 3.43 1xcqB1 THR 112 H -0.02 0.09 0.12 -0.55 8.28 7.92 1xcqB1 THR 112 HA -0.04 0.26 0.98 -0.75 4.39 4.84 1xcqB1 THR 112 HB 0.01 -0.07 0.26 -0.04 4.32 4.47 1xcqB1 THR 112 HG23 -0.06 -0.10 -0.15 -0.04 1.22 0.86 1xcqB1 THR 113 H -0.02 0.23 0.13 -0.55 8.28 8.07 1xcqB1 THR 113 HA 0.00 0.12 0.33 -0.75 4.39 4.09 1xcqB1 THR 113 HB -0.00 -0.02 0.03 -0.04 4.32 4.29 1xcqB1 THR 113 HG23 -0.01 -0.01 -0.01 -0.04 1.22 1.15 1xcqB1 VAL 114 H 0.01 -0.07 -0.68 -0.55 8.24 6.94 1xcqB1 VAL 114 HA -0.01 0.18 0.44 -0.75 4.13 3.99 1xcqB1 VAL 114 HB -0.09 -0.09 0.01 -0.04 2.12 1.91 1xcqB1 VAL 114 HG13 -0.02 0.07 0.03 -0.04 0.97 1.01 1xcqB1 VAL 114 HG23 -0.05 -0.02 -0.29 -0.04 0.95 0.55 1xcqB1 THR 115 H 0.01 0.64 0.41 -0.55 8.28 8.80 1xcqB1 THR 115 HA 0.05 0.13 0.87 -0.75 4.39 4.69 1xcqB1 THR 115 HB 0.03 0.02 0.11 -0.04 4.32 4.45 1xcqB1 THR 115 HG23 -0.00 0.06 -0.08 -0.04 1.22 1.16 1xcqB1 VAL 116 H 0.05 0.21 0.10 -0.55 8.24 8.05 1xcqB1 VAL 116 HA 0.03 0.36 0.95 -0.75 4.13 4.72 1xcqB1 VAL 116 HB 0.03 0.03 -0.38 -0.04 2.12 1.75 1xcqB1 VAL 116 HG13 0.04 0.02 -0.29 -0.04 0.97 0.71 1xcqB1 VAL 116 HG23 0.02 -0.05 -0.57 -0.04 0.95 0.31 1xcqB1 SER 117 H 0.05 1.00 0.46 -0.55 8.46 9.42 1xcqB1 SER 117 HA 0.04 -0.07 0.44 -0.75 4.49 4.15 1xcqB1 SER 117 HB2 0.10 0.05 0.08 -0.04 3.95 4.13 1xcqB1 SER 117 HB3 0.18 0.04 -0.21 -0.04 3.93 3.90 1xcqB1 SER 118 H 0.02 0.06 0.15 -0.55 8.46 8.14 1xcqB1 SER 118 HA 0.00 0.05 0.38 -0.75 4.49 4.17 1xcqB1 SER 118 HB2 -0.02 0.06 0.08 -0.04 3.95 4.02 1xcqB1 SER 118 HB3 -0.01 0.02 0.16 -0.04 3.93 4.06 1xcqB1 ALA 119 H -0.07 -0.02 0.09 -0.55 8.40 7.86 1xcqB1 ALA 119 HA -0.14 -0.08 0.42 -0.75 4.34 3.79 1xcqB1 ALA 119 HB3 -0.56 0.02 -0.22 -0.04 1.41 0.62 1xcqB1 LYS 120 H -0.11 0.00 0.07 -0.55 8.42 7.83 1xcqB1 LYS 120 HA -0.02 0.18 0.50 -0.75 4.32 4.22 1xcqB1 LYS 120 HB2 -0.02 0.11 -0.07 -0.04 1.87 1.85 1xcqB1 LYS 120 HB3 -0.04 -0.07 0.07 -0.04 1.79 1.71 1xcqB1 LYS 120 HG2 -0.05 0.10 0.07 -0.04 1.46 1.53 1xcqB1 LYS 120 HG3 -0.04 0.00 -0.00 -0.04 1.46 1.38 1xcqB1 LYS 120 HD2 -0.07 0.02 0.04 -0.04 1.69 1.64 1xcqB1 LYS 120 HD3 -0.09 0.00 0.15 -0.04 1.68 1.71 1xcqB1 LYS 120 HE2 -0.26 -0.14 -0.05 -0.04 2.99 2.50 1xcqB1 LYS 120 HE3 -0.14 0.17 0.02 -0.04 2.99 3.00 1xcqB1 THR 121 H 0.02 0.06 0.19 -0.55 8.28 8.01 1xcqB1 THR 121 HA 0.17 0.08 0.16 -0.75 4.39 4.05 1xcqB1 THR 121 HB 0.02 -0.06 0.14 -0.04 4.32 4.38 1xcqB1 THR 121 HG23 0.02 0.01 -0.02 -0.04 1.22 1.18 1xcqB1 THR 122 H 0.19 0.39 0.25 -0.55 8.28 8.57 1xcqB1 THR 122 HA 0.07 0.10 0.88 -0.75 4.39 4.68 1xcqB1 THR 122 HB 0.02 0.09 -0.22 -0.04 4.32 4.17 1xcqB1 THR 122 HG23 0.07 -0.04 0.00 -0.04 1.22 1.21 1xcqB1 PRO 123 HA 0.24 -0.08 0.38 -0.51 4.44 4.48 1xcqB1 PRO 123 HB2 0.05 0.11 0.02 -0.04 2.28 2.42 1xcqB1 PRO 123 HB3 0.04 -0.04 0.17 -0.04 2.02 2.14 1xcqB1 PRO 123 HG2 0.04 0.05 0.07 -0.04 2.03 2.16 1xcqB1 PRO 123 HG3 0.03 -0.01 0.09 -0.04 2.03 2.09 1xcqB1 PRO 123 HD2 0.05 0.09 0.18 -0.04 3.68 3.96 1xcqB1 PRO 123 HD3 0.04 0.13 0.23 -0.04 3.65 4.01 1xcqB1 PRO 124 HA 0.10 0.57 0.48 -0.51 4.44 5.08 1xcqB1 PRO 124 HB2 -0.13 0.03 -0.07 -0.04 2.28 2.06 1xcqB1 PRO 124 HB3 -0.18 -0.03 0.01 -0.04 2.02 1.78 1xcqB1 PRO 124 HG2 -0.02 -0.01 -0.07 -0.04 2.03 1.89 1xcqB1 PRO 124 HG3 -0.04 -0.09 -0.03 -0.04 2.03 1.83 1xcqB1 PRO 124 HD2 0.12 0.06 0.22 -0.04 3.68 4.04 1xcqB1 PRO 124 HD3 0.46 0.11 0.22 -0.04 3.65 4.40 1xcqB1 SER 125 H -0.03 0.69 0.32 -0.55 8.46 8.89 1xcqB1 SER 125 HA -0.15 0.16 1.04 -0.75 4.49 4.79 1xcqB1 SER 125 HB2 -0.10 -0.07 0.01 -0.04 3.95 3.75 1xcqB1 SER 125 HB3 -0.47 -0.02 -0.00 -0.04 3.93 3.40 1xcqB1 VAL 126 H -0.36 0.24 0.21 -0.55 8.24 7.79 1xcqB1 VAL 126 HA -0.17 0.11 0.60 -0.75 4.13 3.92 1xcqB1 VAL 126 HB -0.14 -0.02 -0.06 -0.04 2.12 1.85 1xcqB1 VAL 126 HG13 -0.10 0.01 -0.20 -0.04 0.97 0.64 1xcqB1 VAL 126 HG23 -0.13 0.01 -0.18 -0.04 0.95 0.61 1xcqB1 TYR 127 H -0.00 0.24 0.07 -0.55 8.29 8.04 1xcqB1 TYR 127 HA 0.01 0.14 0.68 -0.75 4.56 4.64 1xcqB1 TYR 127 HB2 0.02 -0.03 0.07 -0.04 3.06 3.08 1xcqB1 TYR 127 HB3 0.02 0.07 0.11 -0.04 2.98 3.14 1xcqB1 TYR 127 HD2 0.02 0.08 0.01 -0.04 7.15 7.21 1xcqB1 TYR 127 HE2 0.02 -0.03 -0.05 -0.04 6.85 6.74 1xcqB1 PRO 128 HA 0.10 0.19 0.92 -0.51 4.44 5.14 1xcqB1 PRO 128 HB2 0.10 0.04 -0.07 -0.04 2.28 2.31 1xcqB1 PRO 128 HB3 0.08 0.05 -0.16 -0.04 2.02 1.95 1xcqB1 PRO 128 HG2 0.10 0.02 0.08 -0.04 2.03 2.19 1xcqB1 PRO 128 HG3 0.09 0.08 0.04 -0.04 2.03 2.21 1xcqB1 PRO 128 HD2 0.20 0.11 0.26 -0.04 3.68 4.21 1xcqB1 PRO 128 HD3 0.13 0.17 0.07 -0.04 3.65 3.97 1xcqB1 LEU 129 H 0.11 0.27 -0.05 -0.55 8.37 8.15 1xcqB1 LEU 129 HA 0.07 0.26 0.89 -0.75 4.35 4.81 1xcqB1 LEU 129 HB2 0.08 -0.21 0.32 -0.04 1.64 1.79 1xcqB1 LEU 129 HB3 0.04 0.10 0.02 -0.04 1.64 1.75 1xcqB1 LEU 129 HG 0.04 0.15 0.01 -0.04 1.64 1.80 1xcqB1 LEU 129 HD13 0.09 -0.07 -0.85 -0.04 0.93 0.06 1xcqB1 LEU 129 HD23 0.03 0.00 -0.05 -0.04 0.89 0.84 1xcqB1 ALA 130 H 0.09 0.24 0.08 -0.55 8.40 8.26 1xcqB1 ALA 130 HA 0.07 0.05 0.61 -0.75 4.34 4.32 1xcqB1 ALA 130 HB3 0.29 0.02 -0.04 -0.04 1.41 1.64 1xcqB1 PRO 131 HA 0.04 0.03 0.43 -0.51 4.44 4.43 1xcqB1 PRO 131 HB2 0.06 -0.07 0.08 -0.04 2.28 2.31 1xcqB1 PRO 131 HB3 0.03 0.03 0.11 -0.04 2.02 2.14 1xcqB1 PRO 131 HG2 0.20 0.15 -0.13 -0.04 2.03 2.20 1xcqB1 PRO 131 HG3 0.17 0.02 0.03 -0.04 2.03 2.21 1xcqB1 PRO 131 HD2 0.41 0.06 0.19 -0.04 3.68 4.29 1xcqB1 PRO 131 HD3 -0.04 0.20 0.23 -0.04 3.65 4.00 1xcqB1 GLY 132 H 0.05 0.04 0.11 -0.55 8.43 8.08 1xcqB1 GLY 132 HA2 0.04 0.03 0.26 -0.51 4.01 3.83 1xcqB1 GLY 132 HA3 0.04 0.07 0.38 -0.51 4.01 3.98 1xcqB1 SER 133 H 0.03 0.12 0.19 -0.55 8.46 8.26 1xcqB1 SER 133 HA 0.04 0.05 0.52 -0.75 4.49 4.35 1xcqB1 SER 133 HB2 0.02 -0.01 0.16 -0.04 3.95 4.09 1xcqB1 SER 133 HB3 0.02 -0.02 0.12 -0.04 3.93 4.01 1xcqB1 ALA 134 H 0.03 0.06 -0.26 -0.55 8.40 7.68 1xcqB1 ALA 134 HA 0.03 0.17 0.22 -0.75 4.34 4.01 1xcqB1 ALA 134 HB3 0.01 0.02 0.02 -0.04 1.41 1.43 1xcqB1 ALA 135 H 0.02 0.30 0.17 -0.55 8.40 8.34 1xcqB1 ALA 135 HA 0.02 0.02 0.44 -0.75 4.34 4.07 1xcqB1 ALA 135 HB3 0.03 0.04 -0.05 -0.04 1.41 1.40 1xcqB1 GLN 136 H 0.02 0.04 0.10 -0.55 8.47 8.09 1xcqB1 GLN 136 HA 0.02 0.14 0.45 -0.75 4.36 4.22 1xcqB1 GLN 136 HB2 0.02 -0.12 0.11 -0.04 2.15 2.12 1xcqB1 GLN 136 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1xcqB1 GLN 136 HG2 0.03 0.04 -0.14 -0.04 2.40 2.28 1xcqB1 GLN 136 HG3 0.02 0.01 -0.04 -0.04 2.39 2.33 1xcqB1 GLN 136 HE21 0.02 0.02 0.03 -0.04 6.97 7.00 1xcqB1 GLN 136 HE22 0.02 0.02 -0.00 -0.04 7.69 7.68 1xcqB1 THR 137 H 0.02 0.11 -0.02 -0.55 8.28 7.84 1xcqB1 THR 137 HA 0.04 0.12 0.66 -0.75 4.39 4.46 1xcqB1 THR 137 HB 0.02 -0.07 0.09 -0.04 4.32 4.32 1xcqB1 THR 137 HG23 0.03 0.03 -0.02 -0.04 1.22 1.22 1xcqB1 ASN 138 H 0.02 0.16 0.04 -0.55 8.53 8.21 1xcqB1 ASN 138 HA 0.01 0.16 0.69 -0.75 4.76 4.86 1xcqB1 ASN 138 HB2 0.01 0.01 0.08 -0.04 2.88 2.93 1xcqB1 ASN 138 HB3 0.01 0.08 0.05 -0.04 2.79 2.89 1xcqB1 ASN 138 HD21 -0.00 0.05 0.08 -0.04 7.03 7.12 1xcqB1 ASN 138 HD22 -0.00 0.10 0.01 -0.04 7.74 7.81 1xcqB1 SER 139 H 0.00 0.06 0.15 -0.55 8.46 8.12 1xcqB1 SER 139 HA 0.01 0.16 0.64 -0.75 4.49 4.55 1xcqB1 SER 139 HB2 0.00 0.01 0.11 -0.04 3.95 4.03 1xcqB1 SER 139 HB3 -0.00 -0.07 0.18 -0.04 3.93 4.00 1xcqB1 MET 140 H -0.01 -0.01 0.07 -0.55 8.47 7.98 1xcqB1 MET 140 HA -0.03 0.13 0.40 -0.75 4.52 4.27 1xcqB1 MET 140 HB2 -0.03 -0.03 0.06 -0.04 2.15 2.12 1xcqB1 MET 140 HB3 -0.05 0.01 0.13 -0.04 2.03 2.08 1xcqB1 MET 140 HG2 -0.02 -0.15 0.01 -0.04 2.63 2.42 1xcqB1 MET 140 HG3 -0.03 0.02 0.03 -0.04 2.56 2.54 1xcqB1 MET 140 HE3 -0.02 -0.01 -0.05 -0.04 2.10 1.98 1xcqB1 VAL 141 H -0.07 0.19 0.11 -0.55 8.24 7.92 1xcqB1 VAL 141 HA -0.04 0.02 0.27 -0.75 4.13 3.63 1xcqB1 VAL 141 HB -0.01 0.38 -0.15 -0.04 2.12 2.31 1xcqB1 VAL 141 HG13 -0.11 0.15 -0.07 -0.04 0.97 0.91 1xcqB1 VAL 141 HG23 -0.02 -0.06 0.12 -0.04 0.95 0.95 1xcqB1 THR 142 H -0.14 0.23 0.17 -0.55 8.28 8.00 1xcqB1 THR 142 HA -0.22 0.17 0.41 -0.75 4.39 4.00 1xcqB1 THR 142 HB -0.07 -0.10 -0.09 -0.04 4.32 4.02 1xcqB1 THR 142 HG23 -0.08 0.02 -0.20 -0.04 1.22 0.92 1xcqB1 LEU 143 H -0.29 0.17 0.02 -0.55 8.37 7.72 1xcqB1 LEU 143 HA -0.17 0.34 1.02 -0.75 4.35 4.78 1xcqB1 LEU 143 HB2 -0.29 -0.13 0.02 -0.04 1.64 1.21 1xcqB1 LEU 143 HB3 -0.12 0.09 0.07 -0.04 1.64 1.64 1xcqB1 LEU 143 HG -0.71 -0.16 -0.28 -0.04 1.64 0.44 1xcqB1 LEU 143 HD13 -0.80 0.00 -0.03 -0.04 0.93 0.06 1xcqB1 LEU 143 HD23 -1.16 0.11 -0.00 -0.04 0.89 -0.21 1xcqB1 GLY 144 H 0.04 1.41 0.42 -0.55 8.43 9.75 1xcqB1 GLY 144 HA2 0.17 0.35 1.32 -0.51 4.01 5.34 1xcqB1 GLY 144 HA3 0.10 -0.03 0.45 -0.51 4.01 4.03 1xcqB1 CYS 145 H 0.16 0.11 0.06 -0.55 8.50 8.28 1xcqB1 CYS 145 HA 0.06 0.40 0.42 -0.75 4.58 4.71 1xcqB1 CYS 145 HB2 0.12 0.57 0.31 -0.04 2.97 3.93 1xcqB1 CYS 145 HB3 0.12 -0.07 -0.12 -0.04 2.97 2.86 1xcqB1 LEU 146 H 0.11 0.14 0.02 -0.55 8.37 8.10 1xcqB1 LEU 146 HA 0.08 -0.01 0.86 -0.75 4.35 4.52 1xcqB1 LEU 146 HB2 0.07 -0.04 0.05 -0.04 1.64 1.68 1xcqB1 LEU 146 HB3 0.13 -0.01 0.12 -0.04 1.64 1.84 1xcqB1 LEU 146 HG 0.24 -0.02 -0.58 -0.04 1.64 1.24 1xcqB1 LEU 146 HD13 0.09 0.04 -0.32 -0.04 0.93 0.70 1xcqB1 LEU 146 HD23 0.04 -0.00 -0.09 -0.04 0.89 0.80 1xcqB1 VAL 147 H 0.06 0.81 0.54 -0.55 8.24 9.11 1xcqB1 VAL 147 HA -0.02 0.13 0.68 -0.75 4.13 4.17 1xcqB1 VAL 147 HB -0.01 0.12 0.23 -0.04 2.12 2.41 1xcqB1 VAL 147 HG13 -0.17 -0.02 -0.20 -0.04 0.97 0.54 1xcqB1 VAL 147 HG23 -0.07 0.00 -0.11 -0.04 0.95 0.72 1xcqB1 LYS 148 H 0.09 0.39 0.29 -0.55 8.42 8.63 1xcqB1 LYS 148 HA 0.16 -0.01 0.78 -0.75 4.32 4.49 1xcqB1 LYS 148 HB2 0.31 0.03 0.07 -0.04 1.87 2.24 1xcqB1 LYS 148 HB3 0.16 0.02 0.10 -0.04 1.79 2.03 1xcqB1 LYS 148 HG2 0.11 -0.04 -0.01 -0.04 1.46 1.47 1xcqB1 LYS 148 HG3 0.18 -0.02 -0.15 -0.04 1.46 1.42 1xcqB1 LYS 148 HD2 0.04 -0.03 -0.04 -0.04 1.69 1.61 1xcqB1 LYS 148 HD3 0.08 0.02 -0.04 -0.04 1.68 1.69 1xcqB1 LYS 148 HE2 0.05 -0.01 -0.02 -0.04 2.99 2.97 1xcqB1 LYS 148 HE3 0.14 0.06 -0.01 -0.04 2.99 3.13 1xcqB1 GLY 149 H 0.12 -0.01 0.12 -0.55 8.43 8.11 1xcqB1 GLY 149 HA2 0.07 -0.02 0.35 -0.51 4.01 3.90 1xcqB1 GLY 149 HA3 0.09 -0.02 0.25 -0.51 4.01 3.82 1xcqB1 TYR 150 H 0.03 0.10 0.35 -0.55 8.29 8.21 1xcqB1 TYR 150 HA 0.10 0.55 0.66 -0.75 4.56 5.12 1xcqB1 TYR 150 HB2 -0.05 -0.05 0.06 -0.04 3.06 2.97 1xcqB1 TYR 150 HB3 -0.01 0.09 -0.18 -0.04 2.98 2.84 1xcqB1 TYR 150 HD2 -0.11 0.15 -0.42 -0.04 7.15 6.73 1xcqB1 TYR 150 HE2 -0.06 -0.06 -0.42 -0.04 6.85 6.27 1xcqB1 PHE 151 H 0.48 0.41 0.15 -0.55 8.34 8.83 1xcqB1 PHE 151 HA 0.18 -0.10 0.27 -0.75 4.62 4.21 1xcqB1 PHE 151 HB2 -0.09 0.21 0.30 -0.04 3.15 3.53 1xcqB1 PHE 151 HB3 0.03 0.06 -0.20 -0.04 3.06 2.91 1xcqB1 PHE 151 HD2 -0.11 0.02 -0.38 -0.04 7.28 6.78 1xcqB1 PHE 151 HE2 -0.08 0.03 -0.19 -0.04 7.38 7.10 1xcqB1 PHE 151 HZ -0.00 -0.05 -0.17 -0.04 7.32 7.05 1xcqB1 PRO 152 HA -1.10 0.02 0.24 -0.51 4.44 3.09 1xcqB1 PRO 152 HB2 -0.21 0.01 0.06 -0.04 2.28 2.10 1xcqB1 PRO 152 HB3 -0.34 0.02 -0.02 -0.04 2.02 1.65 1xcqB1 PRO 152 HG2 0.07 0.22 -0.29 -0.04 2.03 1.99 1xcqB1 PRO 152 HG3 0.05 -0.03 -0.03 -0.04 2.03 1.97 1xcqB1 PRO 152 HD2 0.14 0.01 0.24 -0.04 3.68 4.03 1xcqB1 PRO 152 HD3 0.21 0.08 0.13 -0.04 3.65 4.04 1xcqB1 GLU 153 H -0.07 0.07 0.06 -0.55 8.60 8.12 1xcqB1 GLU 153 HA 0.13 0.04 0.33 -0.75 4.29 4.04 1xcqB1 GLU 153 HB2 -0.06 0.04 0.04 -0.04 2.09 2.06 1xcqB1 GLU 153 HB3 -0.05 0.00 0.08 -0.04 1.99 1.98 1xcqB1 GLU 153 HG2 -0.07 0.01 -0.15 -0.04 2.34 2.09 1xcqB1 GLU 153 HG3 -0.55 -0.01 -0.05 -0.04 2.34 1.69 1xcqB1 PRO 154 HA 0.02 0.04 0.42 -0.51 4.44 4.41 1xcqB1 PRO 154 HB2 -0.01 0.09 0.02 -0.04 2.28 2.34 1xcqB1 PRO 154 HB3 -0.01 0.06 -0.02 -0.04 2.02 2.01 1xcqB1 PRO 154 HG2 0.02 0.03 -0.10 -0.04 2.03 1.95 1xcqB1 PRO 154 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 1xcqB1 PRO 154 HD2 0.07 0.03 0.17 -0.04 3.68 3.91 1xcqB1 PRO 154 HD3 0.03 0.16 0.28 -0.04 3.65 4.07 1xcqB1 VAL 155 H -0.05 0.23 0.17 -0.55 8.24 8.04 1xcqB1 VAL 155 HA -0.11 0.19 0.70 -0.75 4.13 4.16 1xcqB1 VAL 155 HB -0.30 -0.03 -0.15 -0.04 2.12 1.61 1xcqB1 VAL 155 HG13 -0.85 -0.02 -0.29 -0.04 0.97 -0.24 1xcqB1 VAL 155 HG23 -0.29 -0.01 -0.10 -0.04 0.95 0.52 1xcqB1 THR 156 H -0.08 0.37 0.22 -0.55 8.28 8.24 1xcqB1 THR 156 HA -0.05 0.19 1.02 -0.75 4.39 4.79 1xcqB1 THR 156 HB -0.03 0.04 -0.02 -0.04 4.32 4.27 1xcqB1 THR 156 HG23 -0.02 -0.00 -0.21 -0.04 1.22 0.95 1xcqB1 VAL 157 H -0.04 0.18 0.08 -0.55 8.24 7.91 1xcqB1 VAL 157 HA -0.18 0.63 0.85 -0.75 4.13 4.68 1xcqB1 VAL 157 HB 0.06 -0.06 0.08 -0.04 2.12 2.16 1xcqB1 VAL 157 HG13 -0.26 -0.03 -0.18 -0.04 0.97 0.46 1xcqB1 VAL 157 HG23 -0.05 -0.00 -0.07 -0.04 0.95 0.79 1xcqB1 THR 158 H -0.26 0.44 0.48 -0.55 8.28 8.40 1xcqB1 THR 158 HA 0.09 0.32 1.08 -0.75 4.39 5.13 1xcqB1 THR 158 HB 0.04 0.03 0.13 -0.04 4.32 4.48 1xcqB1 THR 158 HG23 -0.03 0.11 -0.36 -0.04 1.22 0.90 1xcqB1 TRP 159 H 0.22 0.39 0.10 -0.55 7.97 8.13 1xcqB1 TRP 159 HA -0.01 0.09 0.87 -0.75 4.62 4.82 1xcqB1 TRP 159 HB2 -0.03 0.15 0.05 -0.04 3.23 3.36 1xcqB1 TRP 159 HB3 -0.03 -0.04 -0.06 -0.04 3.23 3.07 1xcqB1 TRP 159 HD1 -0.02 0.08 -0.31 -0.04 7.22 6.93 1xcqB1 TRP 159 HE1 -0.01 -0.03 -0.27 -0.04 10.20 9.84 1xcqB1 TRP 159 HE3 -0.04 -0.03 -0.25 -0.04 7.59 7.24 1xcqB1 TRP 159 HZ2 0.00 -0.04 -0.41 -0.04 7.44 6.94 1xcqB1 TRP 159 HZ3 -0.07 0.01 -0.15 -0.04 7.13 6.88 1xcqB1 TRP 159 HH2 -0.03 0.16 -0.35 -0.04 7.19 6.92 1xcqB1 ASN 160 H 0.04 0.57 0.20 -0.55 8.53 8.79 1xcqB1 ASN 160 HA 0.04 0.08 0.32 -0.75 4.76 4.45 1xcqB1 ASN 160 HB2 0.09 0.17 0.06 -0.04 2.88 3.16 1xcqB1 ASN 160 HB3 0.07 0.05 0.17 -0.04 2.79 3.04 1xcqB1 ASN 160 HD21 0.16 -0.05 0.08 -0.04 7.03 7.19 1xcqB1 ASN 160 HD22 0.11 0.08 0.16 -0.04 7.74 8.04 1xcqB1 SER 161 H -0.01 0.06 -0.29 -0.55 8.46 7.68 1xcqB1 SER 161 HA -0.01 0.01 0.20 -0.75 4.49 3.93 1xcqB1 SER 161 HB2 0.01 0.10 -0.29 -0.04 3.95 3.74 1xcqB1 SER 161 HB3 0.01 0.00 0.11 -0.04 3.93 4.01 1xcqB1 GLY 162 H 0.05 -0.03 -0.92 -0.55 8.43 6.98 1xcqB1 GLY 162 HA2 0.04 -0.02 0.21 -0.51 4.01 3.73 1xcqB1 GLY 162 HA3 0.03 0.24 0.94 -0.51 4.01 4.71 1xcqB1 SER 163 H 0.04 0.15 -0.03 -0.55 8.46 8.07 1xcqB1 SER 163 HA 0.03 -0.04 0.35 -0.75 4.49 4.08 1xcqB1 SER 163 HB2 0.05 0.07 0.12 -0.04 3.95 4.16 1xcqB1 SER 163 HB3 0.08 0.13 -0.08 -0.04 3.93 4.03 1xcqB1 LEU 164 H 0.09 0.04 -0.01 -0.55 8.37 7.95 1xcqB1 LEU 164 HA -0.00 -0.08 0.40 -0.75 4.35 3.91 1xcqB1 LEU 164 HB2 0.16 -0.04 0.08 -0.04 1.64 1.80 1xcqB1 LEU 164 HB3 -0.10 -0.03 -0.15 -0.04 1.64 1.32 1xcqB1 LEU 164 HG 0.04 0.01 -0.01 -0.04 1.64 1.64 1xcqB1 LEU 164 HD13 -0.10 -0.03 -0.12 -0.04 0.93 0.62 1xcqB1 LEU 164 HD23 -0.06 0.01 -0.01 -0.04 0.89 0.79 1xcqB1 SER 165 H -0.03 -0.04 0.28 -0.55 8.46 8.13 1xcqB1 SER 165 HA 0.03 0.26 1.16 -0.75 4.49 5.18 1xcqB1 SER 165 HB2 -0.01 -0.11 0.14 -0.04 3.95 3.94 1xcqB1 SER 165 HB3 0.00 -0.04 0.02 -0.04 3.93 3.88 1xcqB1 SER 166 H -0.06 0.05 0.25 -0.55 8.46 8.16 1xcqB1 SER 166 HA -0.09 0.13 0.94 -0.75 4.49 4.71 1xcqB1 SER 166 HB2 -0.05 0.03 0.11 -0.04 3.95 4.00 1xcqB1 SER 166 HB3 -0.06 -0.01 0.17 -0.04 3.93 3.98 1xcqB1 GLY 167 H -0.20 0.22 0.17 -0.55 8.43 8.07 1xcqB1 GLY 167 HA2 -0.24 0.02 0.32 -0.51 4.01 3.60 1xcqB1 GLY 167 HA3 -0.24 0.23 0.87 -0.51 4.01 4.36 1xcqB1 VAL 168 H -0.22 0.03 0.13 -0.55 8.24 7.63 1xcqB1 VAL 168 HA -0.37 0.35 0.36 -0.75 4.13 3.71 1xcqB1 VAL 168 HB -0.08 0.10 0.12 -0.04 2.12 2.23 1xcqB1 VAL 168 HG13 -0.03 -0.10 -0.09 -0.04 0.97 0.70 1xcqB1 VAL 168 HG23 -0.32 -0.01 -0.34 -0.04 0.95 0.24 1xcqB1 HIS 169 H -0.01 0.04 0.27 -0.55 8.41 8.16 1xcqB1 HIS 169 HA -0.21 0.23 0.85 -0.75 4.63 4.75 1xcqB1 HIS 169 HB2 -0.06 0.01 0.09 -0.04 3.26 3.26 1xcqB1 HIS 169 HB3 -0.69 -0.02 0.16 -0.04 3.20 2.60 1xcqB1 HIS 169 HD2 -0.14 0.09 0.07 -0.04 6.97 6.95 1xcqB1 HIS 169 HE1 -0.04 -0.03 -0.04 -0.04 7.75 7.59 1xcqB1 THR 170 H 0.08 0.09 -0.02 -0.55 8.28 7.88 1xcqB1 THR 170 HA 0.24 -0.13 0.60 -0.75 4.39 4.34 1xcqB1 THR 170 HB 0.07 -0.01 0.18 -0.04 4.32 4.52 1xcqB1 THR 170 HG23 0.08 0.05 -0.02 -0.04 1.22 1.30 1xcqB1 PHE 171 H 0.50 0.00 0.17 -0.55 8.34 8.47 1xcqB1 PHE 171 HA 0.02 0.13 0.59 -0.75 4.62 4.60 1xcqB1 PHE 171 HB2 0.04 -0.19 0.05 -0.04 3.15 3.01 1xcqB1 PHE 171 HB3 0.02 0.10 0.20 -0.04 3.06 3.33 1xcqB1 PHE 171 HD2 0.03 -0.10 -0.05 -0.04 7.28 7.12 1xcqB1 PHE 171 HE2 0.02 -0.12 -0.07 -0.04 7.38 7.17 1xcqB1 PHE 171 HZ 0.03 -0.04 -0.02 -0.04 7.32 7.24 1xcqB1 PRO 172 HA 0.04 0.12 0.87 -0.51 4.44 4.96 1xcqB1 PRO 172 HB2 0.04 0.05 0.16 -0.04 2.28 2.49 1xcqB1 PRO 172 HB3 0.01 -0.01 0.17 -0.04 2.02 2.15 1xcqB1 PRO 172 HG2 0.03 0.02 0.09 -0.04 2.03 2.13 1xcqB1 PRO 172 HG3 0.02 0.11 -0.07 -0.04 2.03 2.05 1xcqB1 PRO 172 HD2 0.15 0.09 0.29 -0.04 3.68 4.17 1xcqB1 PRO 172 HD3 0.15 0.11 0.28 -0.04 3.65 4.15 1xcqB1 ALA 173 H -0.04 0.02 0.18 -0.55 8.40 8.02 1xcqB1 ALA 173 HA 0.06 0.27 0.49 -0.75 4.34 4.40 1xcqB1 ALA 173 HB3 -0.25 -0.05 0.04 -0.04 1.41 1.11 1xcqB1 VAL 174 H 0.14 0.25 0.40 -0.55 8.24 8.49 1xcqB1 VAL 174 HA 0.13 0.19 0.81 -0.75 4.13 4.50 1xcqB1 VAL 174 HB 0.08 -0.07 0.05 -0.04 2.12 2.14 1xcqB1 VAL 174 HG13 0.06 -0.01 -0.02 -0.04 0.97 0.96 1xcqB1 VAL 174 HG23 0.05 0.07 -0.19 -0.04 0.95 0.83 1xcqB1 LEU 175 H 0.17 0.19 0.10 -0.55 8.37 8.29 1xcqB1 LEU 175 HA -0.14 0.40 0.88 -0.75 4.35 4.74 1xcqB1 LEU 175 HB2 -0.19 0.02 -0.15 -0.04 1.64 1.28 1xcqB1 LEU 175 HB3 0.11 0.02 0.15 -0.04 1.64 1.87 1xcqB1 LEU 175 HG -0.10 -0.09 -0.06 -0.04 1.64 1.36 1xcqB1 LEU 175 HD13 -0.60 0.03 -0.21 -0.04 0.93 0.11 1xcqB1 LEU 175 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 1xcqB1 GLN 176 H -0.03 0.42 0.06 -0.55 8.47 8.37 1xcqB1 GLN 176 HA -0.02 0.22 1.19 -0.75 4.36 5.00 1xcqB1 GLN 176 HB2 0.01 -0.04 -0.04 -0.04 2.15 2.04 1xcqB1 GLN 176 HB3 -0.01 0.05 0.25 -0.04 2.02 2.27 1xcqB1 GLN 176 HG2 -0.01 0.01 -0.12 -0.04 2.40 2.24 1xcqB1 GLN 176 HG3 -0.01 -0.01 0.01 -0.04 2.39 2.34 1xcqB1 GLN 176 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.91 1xcqB1 GLN 176 HE22 0.01 0.00 -0.01 -0.04 7.69 7.66 1xcqB1 SER 177 H -0.05 0.13 0.02 -0.55 8.46 8.01 1xcqB1 SER 177 HA -0.05 -0.05 0.38 -0.75 4.49 4.01 1xcqB1 SER 177 HB2 -0.04 0.19 0.59 -0.04 3.95 4.65 1xcqB1 SER 177 HB3 -0.04 -0.03 0.11 -0.04 3.93 3.93 1xcqB1 ASP 178 H -0.10 0.07 0.07 -0.55 8.40 7.89 1xcqB1 ASP 178 HA -0.19 -0.00 0.20 -0.75 4.63 3.88 1xcqB1 ASP 178 HB2 -0.11 -0.03 -0.13 -0.04 2.71 2.40 1xcqB1 ASP 178 HB3 -0.20 0.06 0.17 -0.04 2.70 2.69 1xcqB1 LEU 179 H -0.19 0.05 -0.59 -0.55 8.37 7.09 1xcqB1 LEU 179 HA -0.08 0.17 0.59 -0.75 4.35 4.28 1xcqB1 LEU 179 HB2 -0.07 0.33 -0.14 -0.04 1.64 1.72 1xcqB1 LEU 179 HB3 -0.04 -0.10 -0.17 -0.04 1.64 1.29 1xcqB1 LEU 179 HG -0.05 0.21 0.04 -0.04 1.64 1.80 1xcqB1 LEU 179 HD13 -0.03 -0.03 -0.10 -0.04 0.93 0.73 1xcqB1 LEU 179 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.72 1xcqB1 TYR 180 H -0.21 0.89 0.41 -0.55 8.29 8.84 1xcqB1 TYR 180 HA -0.19 0.36 0.85 -0.75 4.56 4.83 1xcqB1 TYR 180 HB2 -1.33 0.09 -0.08 -0.04 3.06 1.69 1xcqB1 TYR 180 HB3 -1.05 -0.01 -0.11 -0.04 2.98 1.77 1xcqB1 TYR 180 HD2 -0.22 0.14 -0.28 -0.04 7.15 6.75 1xcqB1 TYR 180 HE2 -0.10 -0.06 -0.21 -0.04 6.85 6.44 1xcqB1 THR 181 H 0.13 0.32 0.42 -0.55 8.28 8.61 1xcqB1 THR 181 HA 0.21 0.26 1.11 -0.75 4.39 5.21 1xcqB1 THR 181 HB 0.08 -0.04 0.07 -0.04 4.32 4.40 1xcqB1 THR 181 HG23 0.09 -0.02 -0.04 -0.04 1.22 1.21 1xcqB1 LEU 182 H 0.15 0.85 0.23 -0.55 8.37 9.06 1xcqB1 LEU 182 HA 0.09 0.07 0.53 -0.75 4.35 4.28 1xcqB1 LEU 182 HB2 0.13 -0.01 -0.06 -0.04 1.64 1.66 1xcqB1 LEU 182 HB3 0.13 -0.03 -0.11 -0.04 1.64 1.59 1xcqB1 LEU 182 HG 0.12 -0.20 0.04 -0.04 1.64 1.56 1xcqB1 LEU 182 HD13 0.05 -0.03 -0.03 -0.04 0.93 0.88 1xcqB1 LEU 182 HD23 0.04 -0.07 -0.70 -0.04 0.89 0.12 1xcqB1 SER 183 H 0.10 0.17 0.08 -0.55 8.46 8.26 1xcqB1 SER 183 HA 0.08 0.14 0.87 -0.75 4.49 4.83 1xcqB1 SER 183 HB2 0.00 -0.04 0.05 -0.04 3.95 3.92 1xcqB1 SER 183 HB3 -0.01 -0.01 -0.05 -0.04 3.93 3.82 1xcqB1 SER 184 H 0.19 0.26 0.06 -0.55 8.46 8.43 1xcqB1 SER 184 HA 0.43 -0.00 0.16 -0.75 4.49 4.32 1xcqB1 SER 184 HB2 0.26 0.10 0.34 -0.04 3.95 4.61 1xcqB1 SER 184 HB3 0.26 0.06 -0.13 -0.04 3.93 4.08 1xcqB1 SER 185 H 0.21 -0.06 0.04 -0.55 8.46 8.10 1xcqB1 SER 185 HA 0.07 0.30 0.90 -0.75 4.49 5.01 1xcqB1 SER 185 HB2 -0.02 0.09 -0.01 -0.04 3.95 3.97 1xcqB1 SER 185 HB3 0.12 -0.07 -0.12 -0.04 3.93 3.82 1xcqB1 VAL 186 H -0.47 0.46 0.26 -0.55 8.24 7.94 1xcqB1 VAL 186 HA -0.56 0.48 0.78 -0.75 4.13 4.08 1xcqB1 VAL 186 HB -0.68 -0.25 0.10 -0.04 2.12 1.26 1xcqB1 VAL 186 HG13 -2.17 -0.01 -0.30 -0.04 0.97 -1.55 1xcqB1 VAL 186 HG23 -1.05 -0.05 -0.02 -0.04 0.95 -0.21 1xcqB1 THR 187 H -0.38 0.11 -0.03 -0.55 8.28 7.43 1xcqB1 THR 187 HA -0.23 -0.08 0.24 -0.75 4.39 3.56 1xcqB1 THR 187 HB -0.21 -0.11 0.13 -0.04 4.32 4.09 1xcqB1 THR 187 HG23 -0.11 -0.05 -0.02 -0.04 1.22 1.00 1xcqB1 VAL 188 H -0.21 0.08 -0.02 -0.55 8.24 7.54 1xcqB1 VAL 188 HA -0.09 0.30 1.05 -0.75 4.13 4.64 1xcqB1 VAL 188 HB -0.02 0.10 0.16 -0.04 2.12 2.32 1xcqB1 VAL 188 HG13 -0.10 -0.00 -0.12 -0.04 0.97 0.70 1xcqB1 VAL 188 HG23 -0.09 -0.02 -0.27 -0.04 0.95 0.53 1xcqB1 PRO 189 HA 0.01 0.28 1.01 -0.51 4.44 5.22 1xcqB1 PRO 189 HB2 0.03 -0.15 0.16 -0.04 2.28 2.27 1xcqB1 PRO 189 HB3 0.01 0.09 0.04 -0.04 2.02 2.13 1xcqB1 PRO 189 HG2 -0.01 0.06 0.07 -0.04 2.03 2.11 1xcqB1 PRO 189 HG3 -0.02 0.06 -0.07 -0.04 2.03 1.96 1xcqB1 PRO 189 HD2 0.01 0.09 0.25 -0.04 3.68 3.98 1xcqB1 PRO 189 HD3 -0.04 0.19 0.26 -0.04 3.65 4.02 1xcqB1 SER 190 H 0.05 0.66 0.28 -0.55 8.46 8.91 1xcqB1 SER 190 HA 0.19 0.00 0.13 -0.75 4.49 4.06 1xcqB1 SER 190 HB2 0.08 -0.01 0.05 -0.04 3.95 4.03 1xcqB1 SER 190 HB3 0.08 0.00 0.13 -0.04 3.93 4.10 1xcqB1 SER 191 H 0.05 -0.04 -0.62 -0.55 8.46 7.30 1xcqB1 SER 191 HA 0.03 0.08 0.50 -0.75 4.49 4.35 1xcqB1 SER 191 HB2 0.02 0.01 0.01 -0.04 3.95 3.95 1xcqB1 SER 191 HB3 0.03 -0.01 0.05 -0.04 3.93 3.96 1xcqB1 THR 192 H 0.06 0.14 0.11 -0.55 8.28 8.05 1xcqB1 THR 192 HA 0.06 0.04 0.39 -0.75 4.39 4.13 1xcqB1 THR 192 HB 0.08 -0.00 -0.04 -0.04 4.32 4.32 1xcqB1 THR 192 HG23 0.04 -0.02 0.10 -0.04 1.22 1.29 1xcqB1 TRP 193 H 0.27 0.19 -0.36 -0.55 7.97 7.53 1xcqB1 TRP 193 HA 0.01 -0.07 0.50 -0.75 4.62 4.31 1xcqB1 TRP 193 HB2 0.01 -0.06 -0.15 -0.04 3.23 2.98 1xcqB1 TRP 193 HB3 0.00 0.02 -0.20 -0.04 3.23 3.01 1xcqB1 TRP 193 HD1 0.03 -0.01 -0.14 -0.04 7.22 7.05 1xcqB1 TRP 193 HE1 0.05 0.09 0.06 -0.04 10.20 10.36 1xcqB1 TRP 193 HE3 0.01 0.02 -0.33 -0.04 7.59 7.25 1xcqB1 TRP 193 HZ2 0.04 0.27 0.00 -0.04 7.44 7.71 1xcqB1 TRP 193 HZ3 0.01 0.01 -0.04 -0.04 7.13 7.08 1xcqB1 TRP 193 HH2 0.03 -0.03 0.02 -0.04 7.19 7.17 1xcqB1 PRO 194 HA -1.62 -0.01 0.28 -0.51 4.44 2.58 1xcqB1 PRO 194 HB2 -0.80 0.00 0.14 -0.04 2.28 1.58 1xcqB1 PRO 194 HB3 -2.40 0.05 0.12 -0.04 2.02 -0.25 1xcqB1 PRO 194 HG2 -0.39 0.07 -0.01 -0.04 2.03 1.66 1xcqB1 PRO 194 HG3 -0.53 0.04 0.08 -0.04 2.03 1.59 1xcqB1 PRO 194 HD2 -0.27 0.22 0.39 -0.04 3.68 3.98 1xcqB1 PRO 194 HD3 -0.79 0.08 0.17 -0.04 3.65 3.08 1xcqB1 SER 195 H -0.13 0.25 -0.18 -0.55 8.46 7.85 1xcqB1 SER 195 HA -0.07 -0.05 0.38 -0.75 4.49 3.99 1xcqB1 SER 195 HB2 -0.00 0.26 0.14 -0.04 3.95 4.31 1xcqB1 SER 195 HB3 -0.02 -0.11 0.23 -0.04 3.93 3.99 1xcqB1 GLU 196 H 0.04 0.04 -1.13 -0.55 8.60 7.00 1xcqB1 GLU 196 HA 0.05 0.07 0.56 -0.75 4.29 4.21 1xcqB1 GLU 196 HB2 0.10 0.11 -0.42 -0.04 2.09 1.84 1xcqB1 GLU 196 HB3 0.10 -0.09 0.06 -0.04 1.99 2.02 1xcqB1 GLU 196 HG2 0.04 0.20 -0.09 -0.04 2.34 2.45 1xcqB1 GLU 196 HG3 0.05 -0.12 -0.04 -0.04 2.34 2.19 1xcqB1 THR 197 H 0.06 0.23 0.05 -0.55 8.28 8.08 1xcqB1 THR 197 HA 0.14 -0.02 0.36 -0.75 4.39 4.12 1xcqB1 THR 197 HB 0.07 -0.02 -0.01 -0.04 4.32 4.31 1xcqB1 THR 197 HG23 0.03 0.01 -0.02 -0.04 1.22 1.21 1xcqB1 VAL 198 H 0.31 0.16 -0.01 -0.55 8.24 8.15 1xcqB1 VAL 198 HA 0.17 0.19 0.82 -0.75 4.13 4.56 1xcqB1 VAL 198 HB 0.18 0.01 0.18 -0.04 2.12 2.45 1xcqB1 VAL 198 HG13 0.20 -0.02 -0.19 -0.04 0.97 0.91 1xcqB1 VAL 198 HG23 0.14 0.01 -0.18 -0.04 0.95 0.88 1xcqB1 THR 199 H 0.12 0.29 0.06 -0.55 8.28 8.20 1xcqB1 THR 199 HA 0.04 0.20 0.98 -0.75 4.39 4.86 1xcqB1 THR 199 HB -0.01 0.09 -0.26 -0.04 4.32 4.11 1xcqB1 THR 199 HG23 0.06 0.01 -0.30 -0.04 1.22 0.95 1xcqB1 CYS 200 H -0.17 0.46 0.20 -0.55 8.50 8.44 1xcqB1 CYS 200 HA -0.82 0.01 0.74 -0.75 4.58 3.75 1xcqB1 CYS 200 HB2 -1.29 0.02 0.03 -0.04 2.97 1.69 1xcqB1 CYS 200 HB3 -2.58 -0.03 0.03 -0.04 2.97 0.36 1xcqB1 ASN 201 H -0.64 0.88 0.36 -0.55 8.53 8.58 1xcqB1 ASN 201 HA -0.20 0.27 1.08 -0.75 4.76 5.15 1xcqB1 ASN 201 HB2 -0.18 -0.13 0.07 -0.04 2.88 2.60 1xcqB1 ASN 201 HB3 -0.12 0.09 -0.03 -0.04 2.79 2.70 1xcqB1 ASN 201 HD21 -0.07 -0.02 -0.19 -0.04 7.03 6.70 1xcqB1 ASN 201 HD22 -0.11 0.12 -0.06 -0.04 7.74 7.65 1xcqB1 VAL 202 H -0.16 0.66 0.24 -0.55 8.24 8.43 1xcqB1 VAL 202 HA -0.14 0.37 1.18 -0.75 4.13 4.78 1xcqB1 VAL 202 HB -0.16 0.03 -0.12 -0.04 2.12 1.82 1xcqB1 VAL 202 HG13 -0.15 -0.00 -0.04 -0.04 0.97 0.73 1xcqB1 VAL 202 HG23 -0.15 -0.04 -0.35 -0.04 0.95 0.37 1xcqB1 ALA 203 H -0.09 0.22 0.07 -0.55 8.40 8.05 1xcqB1 ALA 203 HA -0.04 -0.03 0.68 -0.75 4.34 4.20 1xcqB1 ALA 203 HB3 -0.03 0.05 -0.18 -0.04 1.41 1.20 1xcqB1 HIS 204 H 0.06 0.08 -0.13 -0.55 8.41 7.88 1xcqB1 HIS 204 HA -0.08 0.30 1.05 -0.75 4.63 5.15 1xcqB1 HIS 204 HB2 -0.10 0.03 -0.02 -0.04 3.26 3.12 1xcqB1 HIS 204 HB3 -0.04 -0.10 0.19 -0.04 3.20 3.21 1xcqB1 HIS 204 HD2 -0.01 0.25 -0.16 -0.04 6.97 7.00 1xcqB1 HIS 204 HE1 0.19 0.04 -0.30 -0.04 7.75 7.64 1xcqB1 PRO 205 HA -0.01 0.04 0.31 -0.51 4.44 4.27 1xcqB1 PRO 205 HB2 0.01 0.07 -0.04 -0.04 2.28 2.28 1xcqB1 PRO 205 HB3 0.02 0.00 0.09 -0.04 2.02 2.08 1xcqB1 PRO 205 HG2 0.20 0.04 -0.02 -0.04 2.03 2.20 1xcqB1 PRO 205 HG3 0.06 -0.00 0.00 -0.04 2.03 2.05 1xcqB1 PRO 205 HD2 0.15 0.18 0.56 -0.04 3.68 4.53 1xcqB1 PRO 205 HD3 0.04 0.12 0.16 -0.04 3.65 3.93 1xcqB1 ALA 206 H -0.15 0.04 -0.80 -0.55 8.40 6.94 1xcqB1 ALA 206 HA -0.14 0.04 0.30 -0.75 4.34 3.80 1xcqB1 ALA 206 HB3 -0.42 0.00 -0.01 -0.04 1.41 0.94 1xcqB1 SER 207 H -0.57 0.11 0.01 -0.55 8.46 7.46 1xcqB1 SER 207 HA -0.10 0.19 0.73 -0.75 4.49 4.56 1xcqB1 SER 207 HB2 -0.04 0.01 0.19 -0.04 3.95 4.07 1xcqB1 SER 207 HB3 -0.07 0.04 0.08 -0.04 3.93 3.93 1xcqB1 SER 208 H -0.10 0.53 -0.77 -0.55 8.46 7.58 1xcqB1 SER 208 HA -0.04 0.10 0.21 -0.75 4.49 4.00 1xcqB1 SER 208 HB2 -0.03 0.00 0.09 -0.04 3.95 3.97 1xcqB1 SER 208 HB3 -0.03 -0.06 0.14 -0.04 3.93 3.94 1xcqB1 THR 209 H -0.03 0.02 -0.57 -0.55 8.28 7.15 1xcqB1 THR 209 HA -0.02 0.20 0.51 -0.75 4.39 4.33 1xcqB1 THR 209 HB 0.02 -0.28 0.07 -0.04 4.32 4.09 1xcqB1 THR 209 HG23 -0.01 -0.23 0.09 -0.04 1.22 1.02 1xcqB1 LYS 210 H -0.03 0.09 0.00 -0.55 8.42 7.93 1xcqB1 LYS 210 HA -0.04 0.14 0.24 -0.75 4.32 3.90 1xcqB1 LYS 210 HB2 -0.03 0.68 0.58 -0.04 1.87 3.07 1xcqB1 LYS 210 HB3 -0.03 -0.04 0.01 -0.04 1.79 1.69 1xcqB1 LYS 210 HG2 -0.04 -0.05 -0.09 -0.04 1.46 1.24 1xcqB1 LYS 210 HG3 -0.04 -0.01 -0.05 -0.04 1.46 1.33 1xcqB1 LYS 210 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 1xcqB1 LYS 210 HD3 -0.02 0.05 -0.03 -0.04 1.68 1.63 1xcqB1 LYS 210 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.92 1xcqB1 LYS 210 HE3 -0.02 -0.04 -0.02 -0.04 2.99 2.86 1xcqB1 VAL 211 H -0.06 0.20 0.22 -0.55 8.24 8.05 1xcqB1 VAL 211 HA -0.05 0.17 0.89 -0.75 4.13 4.39 1xcqB1 VAL 211 HB -0.06 0.04 0.09 -0.04 2.12 2.16 1xcqB1 VAL 211 HG13 -0.07 0.01 0.11 -0.04 0.97 0.97 1xcqB1 VAL 211 HG23 -0.09 -0.02 -0.24 -0.04 0.95 0.56 1xcqB1 ASP 212 H -0.05 0.21 0.05 -0.55 8.40 8.05 1xcqB1 ASP 212 HA -0.11 0.23 0.90 -0.75 4.63 4.89 1xcqB1 ASP 212 HB2 -0.04 -0.04 0.18 -0.04 2.71 2.77 1xcqB1 ASP 212 HB3 -0.06 -0.02 -0.01 -0.04 2.70 2.57 1xcqB1 LYS 213 H -0.11 0.45 0.09 -0.55 8.42 8.28 1xcqB1 LYS 213 HA -0.02 0.12 0.90 -0.75 4.32 4.57 1xcqB1 LYS 213 HB2 -0.06 -0.03 -0.16 -0.04 1.87 1.58 1xcqB1 LYS 213 HB3 -0.08 -0.01 0.00 -0.04 1.79 1.66 1xcqB1 LYS 213 HG2 -0.01 -0.02 -0.29 -0.04 1.46 1.11 1xcqB1 LYS 213 HG3 0.01 0.04 -0.40 -0.04 1.46 1.08 1xcqB1 LYS 213 HD2 0.02 0.02 -0.04 -0.04 1.69 1.64 1xcqB1 LYS 213 HD3 -0.00 -0.05 0.07 -0.04 1.68 1.66 1xcqB1 LYS 213 HE2 -0.04 -0.05 -0.14 -0.04 2.99 2.72 1xcqB1 LYS 213 HE3 -0.04 0.04 -0.11 -0.04 2.99 2.84 1xcqB1 LYS 214 H 0.01 0.18 0.14 -0.55 8.42 8.19 1xcqB1 LYS 214 HA 0.07 0.02 0.44 -0.75 4.32 4.09 1xcqB1 LYS 214 HB2 0.05 0.01 -0.02 -0.04 1.87 1.87 1xcqB1 LYS 214 HB3 0.05 -0.00 0.16 -0.04 1.79 1.96 1xcqB1 LYS 214 HG2 0.11 -0.00 -0.40 -0.04 1.46 1.12 1xcqB1 LYS 214 HG3 0.10 -0.06 -0.19 -0.04 1.46 1.27 1xcqB1 LYS 214 HD2 0.04 0.01 -0.04 -0.04 1.69 1.67 1xcqB1 LYS 214 HD3 0.04 0.00 -0.00 -0.04 1.68 1.68 1xcqB1 LYS 214 HE2 0.05 0.01 -0.07 -0.04 2.99 2.94 1xcqB1 LYS 214 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.92 1xcqB1 ILE 215 H 0.15 0.83 0.49 -0.55 8.25 9.17 1xcqB1 ILE 215 HA 0.15 0.08 0.62 -0.75 4.18 4.27 1xcqB1 ILE 215 HB 0.18 0.03 0.24 -0.04 1.89 2.30 1xcqB1 ILE 215 HG12 0.13 0.01 0.03 -0.04 1.49 1.62 1xcqB1 ILE 215 HG13 0.22 0.01 0.10 -0.04 1.21 1.50 1xcqB1 ILE 215 HG23 0.19 -0.03 -0.11 -0.04 0.93 0.95 1xcqB1 ILE 215 HD13 0.11 0.07 -0.02 -0.04 0.88 1.00 1xcqB1 VAL 216 H 0.13 0.35 0.19 -0.55 8.24 8.37 1xcqB1 VAL 216 HA 0.15 0.05 0.35 -0.75 4.13 3.93 1xcqB1 VAL 216 HB 0.07 -0.01 0.10 -0.04 2.12 2.24 1xcqB1 VAL 216 HG13 0.01 0.02 -0.09 -0.04 0.97 0.88 1xcqB1 VAL 216 HG23 0.06 0.01 -0.02 -0.04 0.95 0.96 1xcqB1 PRO 217 HA 0.18 -0.00 0.30 -0.51 4.44 4.40 1xcqB1 PRO 217 HB2 -0.09 0.02 -0.12 -0.04 2.28 2.05 1xcqB1 PRO 217 HB3 -0.17 0.04 0.07 -0.04 2.02 1.91 1xcqB1 PRO 217 HG2 -0.35 0.01 0.07 -0.04 2.03 1.72 1xcqB1 PRO 217 HG3 -0.85 0.01 0.14 -0.04 2.03 1.29 1xcqB1 PRO 217 HD2 -0.05 0.06 0.15 -0.04 3.68 3.80 1xcqB1 PRO 217 HD3 0.00 0.18 0.30 -0.04 3.65 4.08 1xcqB1 ARG 218 H 0.07 0.16 0.04 -0.55 8.46 8.18 1xcqB1 ARG 218 HA 0.05 0.24 0.55 -0.75 4.34 4.43 1xcqB1 ARG 218 HB2 0.05 0.09 0.10 -0.04 1.90 2.11 1xcqB1 ARG 218 HB3 0.04 -0.10 0.06 -0.04 1.80 1.76 1xcqB1 ARG 218 HG2 0.13 -0.12 -0.13 -0.04 1.67 1.51 1xcqB1 ARG 218 HG3 0.08 0.22 -0.32 -0.04 1.67 1.61 1xcqB1 ARG 218 HD2 0.05 -0.07 -0.05 -0.04 3.22 3.11 1xcqB1 ARG 218 HD3 0.08 0.06 -0.17 -0.04 3.22 3.16