============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 12 1.000 22.795 41.061 15.815 -99.200 -91.000 TYR 15 0.840 23.085 41.025 22.037 -99.200 -91.000 PHE 26 1.000 37.192 37.903 -1.170 -99.200 -91.000 PHE 27 1.000 36.589 29.667 1.106 -99.200 -91.000 HIS 28 0.900 40.179 35.979 -4.441 -99.200 -91.000 TYR 33 0.840 32.514 38.701 0.081 -99.200 -91.000 HIS 34 0.900 34.373 31.488 3.923 -99.200 -91.000 HIS 64 0.900 4.209 47.324 24.571 -99.200 -91.000 HIS 69 0.900 10.964 33.392 16.828 -99.200 -91.000 PHE 76 1.000 12.984 38.642 10.403 -99.200 -91.000 PHE 83 1.000 17.134 44.943 9.148 -99.200 -91.000 PHE 102 1.000 23.480 46.476 18.207 -99.200 -91.000 TYR 112 0.840 16.825 39.057 15.332 -99.200 -91.000 HIS 113 0.900 24.125 33.548 17.588 -99.200 -91.000 TRP 117 1.040 14.577 37.033 25.802 -99.200 -91.000 TRP6 117 1.020 12.315 36.387 26.041 -99.200 -91.000 HIS 118 0.900 13.760 37.954 17.614 -99.200 -91.000 HIS 119 0.900 9.407 45.496 18.845 -99.200 -91.000 PHE 122 1.000 10.939 48.095 14.310 -99.200 -91.000 TRP 124 1.040 15.053 53.788 9.540 -99.200 -91.000 TRP6 124 1.020 14.437 54.832 11.572 -99.200 -91.000 PHE 130 1.000 12.894 43.744 6.819 -99.200 -91.000 PHE 151 1.000 16.006 55.180 15.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsqA1 LYS 2 HA -0.04 0.01 0.31 -0.75 4.32 3.85 1xsqA1 LYS 2 HB2 -0.03 -0.04 0.06 -0.04 1.87 1.82 1xsqA1 LYS 2 HB3 -0.04 -0.01 -0.11 -0.04 1.79 1.58 1xsqA1 LYS 2 HG2 -0.02 0.03 0.00 -0.04 1.46 1.44 1xsqA1 LYS 2 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1xsqA1 LYS 2 HD2 -0.02 -0.00 -0.03 -0.04 1.69 1.60 1xsqA1 LYS 2 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.60 1xsqA1 LYS 2 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 1xsqA1 LYS 2 HE3 -0.02 0.00 0.00 -0.04 2.99 2.93 1xsqA1 LEU 3 H -0.08 0.63 0.05 -0.55 8.37 8.43 1xsqA1 LEU 3 HA -0.10 0.17 0.82 -0.75 4.35 4.49 1xsqA1 LEU 3 HB2 -0.09 0.01 -0.12 -0.04 1.64 1.40 1xsqA1 LEU 3 HB3 -0.12 -0.08 -0.10 -0.04 1.64 1.30 1xsqA1 LEU 3 HG -0.18 -0.03 -0.30 -0.04 1.64 1.09 1xsqA1 LEU 3 HD13 -0.13 0.00 -0.12 -0.04 0.93 0.64 1xsqA1 LEU 3 HD23 -0.10 -0.01 -0.21 -0.04 0.89 0.53 1xsqA1 GLN 4 H -0.12 0.20 0.05 -0.55 8.47 8.05 1xsqA1 GLN 4 HA -0.19 0.10 0.57 -0.75 4.36 4.08 1xsqA1 GLN 4 HB2 -0.09 0.00 0.05 -0.04 2.15 2.07 1xsqA1 GLN 4 HB3 -0.12 -0.02 0.09 -0.04 2.02 1.93 1xsqA1 GLN 4 HG2 -0.08 -0.05 -0.09 -0.04 2.40 2.14 1xsqA1 GLN 4 HG3 -0.13 0.12 -0.25 -0.04 2.39 2.09 1xsqA1 GLN 4 HE21 -0.03 0.00 -0.13 -0.04 6.97 6.77 1xsqA1 GLN 4 HE22 -0.05 -0.01 -0.15 -0.04 7.69 7.45 1xsqA1 VAL 5 H -0.40 0.71 0.36 -0.55 8.24 8.36 1xsqA1 VAL 5 HA -0.35 0.12 0.51 -0.75 4.13 3.65 1xsqA1 VAL 5 HB -0.87 -0.06 0.08 -0.04 2.12 1.23 1xsqA1 VAL 5 HG13 -0.28 -0.02 -0.40 -0.04 0.97 0.23 1xsqA1 VAL 5 HG23 -0.94 0.00 -0.10 -0.04 0.95 -0.13 1xsqA1 LEU 6 H -0.28 0.59 0.30 -0.55 8.37 8.44 1xsqA1 LEU 6 HA -0.06 0.17 0.90 -0.75 4.35 4.61 1xsqA1 LEU 6 HB2 -0.06 0.03 0.08 -0.04 1.64 1.65 1xsqA1 LEU 6 HB3 0.01 -0.01 0.12 -0.04 1.64 1.72 1xsqA1 LEU 6 HG -0.17 0.16 -0.13 -0.04 1.64 1.46 1xsqA1 LEU 6 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 1xsqA1 LEU 6 HD23 -0.06 0.01 -0.18 -0.04 0.89 0.61 1xsqA1 PRO 7 HA -0.00 0.18 0.59 -0.51 4.44 4.70 1xsqA1 PRO 7 HB2 0.01 -0.03 0.04 -0.04 2.28 2.26 1xsqA1 PRO 7 HB3 -0.01 0.04 0.08 -0.04 2.02 2.09 1xsqA1 PRO 7 HG2 0.01 0.01 0.08 -0.04 2.03 2.09 1xsqA1 PRO 7 HG3 -0.00 0.05 0.08 -0.04 2.03 2.12 1xsqA1 PRO 7 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 1xsqA1 PRO 7 HD3 -0.01 0.16 0.23 -0.04 3.65 3.99 1xsqA1 LEU 8 H -0.07 0.45 0.25 -0.55 8.37 8.46 1xsqA1 LEU 8 HA -0.29 0.09 0.46 -0.75 4.35 3.86 1xsqA1 LEU 8 HB2 -0.25 -0.00 -0.16 -0.04 1.64 1.18 1xsqA1 LEU 8 HB3 -0.24 -0.08 0.01 -0.04 1.64 1.29 1xsqA1 LEU 8 HG -0.41 -0.05 -0.40 -0.04 1.64 0.75 1xsqA1 LEU 8 HD13 -1.02 0.00 -0.13 -0.04 0.93 -0.26 1xsqA1 LEU 8 HD23 -0.50 -0.01 -0.18 -0.04 0.89 0.16 1xsqA1 SER 9 H -0.33 0.29 0.19 -0.55 8.46 8.06 1xsqA1 SER 9 HA -0.11 0.17 0.64 -0.75 4.49 4.44 1xsqA1 SER 9 HB2 -0.04 -0.02 0.11 -0.04 3.95 3.96 1xsqA1 SER 9 HB3 -0.04 0.18 -0.19 -0.04 3.93 3.84 1xsqA1 GLN 10 H -0.06 0.24 0.13 -0.55 8.47 8.23 1xsqA1 GLN 10 HA -0.01 0.08 0.48 -0.75 4.36 4.15 1xsqA1 GLN 10 HB2 -0.03 0.07 0.15 -0.04 2.15 2.30 1xsqA1 GLN 10 HB3 -0.02 -0.01 0.16 -0.04 2.02 2.11 1xsqA1 GLN 10 HG2 -0.00 0.09 0.04 -0.04 2.40 2.48 1xsqA1 GLN 10 HG3 0.01 0.00 -0.16 -0.04 2.39 2.20 1xsqA1 GLN 10 HE21 0.05 0.12 0.18 -0.04 6.97 7.27 1xsqA1 GLN 10 HE22 0.03 -0.01 0.07 -0.04 7.69 7.74 1xsqA1 GLU 11 H -0.01 0.09 -0.07 -0.55 8.60 8.07 1xsqA1 GLU 11 HA 0.02 0.12 0.40 -0.75 4.29 4.08 1xsqA1 GLU 11 HB2 0.02 0.07 0.05 -0.04 2.09 2.18 1xsqA1 GLU 11 HB3 0.01 0.02 0.10 -0.04 1.99 2.07 1xsqA1 GLU 11 HG2 0.00 -0.19 0.02 -0.04 2.34 2.13 1xsqA1 GLU 11 HG3 0.03 0.08 -0.11 -0.04 2.34 2.30 1xsqA1 ALA 12 H -0.00 0.04 -0.36 -0.55 8.40 7.53 1xsqA1 ALA 12 HA 0.12 0.16 0.56 -0.75 4.34 4.42 1xsqA1 ALA 12 HB3 0.13 0.00 0.04 -0.04 1.41 1.54 1xsqA1 PHE 13 H 0.04 0.27 -0.19 -0.55 8.34 7.91 1xsqA1 PHE 13 HA 0.07 0.16 0.64 -0.75 4.62 4.74 1xsqA1 PHE 13 HB2 -0.50 -0.02 -0.01 -0.04 3.15 2.59 1xsqA1 PHE 13 HB3 -0.19 0.01 -0.04 -0.04 3.06 2.80 1xsqA1 PHE 13 HD2 -0.32 0.01 -0.40 -0.04 7.28 6.53 1xsqA1 PHE 13 HE2 -0.08 0.03 -0.24 -0.04 7.38 7.05 1xsqA1 PHE 13 HZ -0.24 0.03 -0.23 -0.04 7.32 6.85 1xsqA1 SER 14 H 0.05 0.43 -0.06 -0.55 8.46 8.34 1xsqA1 SER 14 HA -0.03 0.29 0.45 -0.75 4.49 4.45 1xsqA1 SER 14 HB2 0.02 -0.04 0.11 -0.04 3.95 3.99 1xsqA1 SER 14 HB3 0.02 0.08 0.17 -0.04 3.93 4.16 1xsqA1 ALA 15 H -0.14 0.15 -0.46 -0.55 8.40 7.40 1xsqA1 ALA 15 HA -0.15 0.09 0.56 -0.75 4.34 4.08 1xsqA1 ALA 15 HB3 -0.44 -0.00 0.04 -0.04 1.41 0.97 1xsqA1 TYR 16 H -0.34 0.66 -0.07 -0.55 8.29 7.98 1xsqA1 TYR 16 HA -0.12 0.17 0.91 -0.75 4.56 4.76 1xsqA1 TYR 16 HB2 -1.06 0.04 -0.01 -0.04 3.06 1.98 1xsqA1 TYR 16 HB3 -0.22 -0.03 0.03 -0.04 2.98 2.72 1xsqA1 TYR 16 HD2 -0.10 0.03 -0.07 -0.04 7.15 6.96 1xsqA1 TYR 16 HE2 0.11 0.04 -0.03 -0.04 6.85 6.92 1xsqA1 GLY 17 H -0.62 0.43 0.08 -0.55 8.43 7.78 1xsqA1 GLY 17 HA2 -1.95 -0.02 0.34 -0.51 4.01 1.87 1xsqA1 GLY 17 HA3 -0.44 0.17 0.70 -0.51 4.01 3.93 1xsqA1 ASP 18 H 0.01 0.53 0.32 -0.55 8.40 8.72 1xsqA1 ASP 18 HA 0.11 0.16 1.00 -0.75 4.63 5.15 1xsqA1 ASP 18 HB2 0.05 -0.12 0.12 -0.04 2.71 2.72 1xsqA1 ASP 18 HB3 0.04 0.27 0.10 -0.04 2.70 3.07 1xsqA1 VAL 19 H 0.03 0.16 0.15 -0.55 8.24 8.03 1xsqA1 VAL 19 HA -0.19 0.20 0.86 -0.75 4.13 4.25 1xsqA1 VAL 19 HB -0.09 -0.05 0.07 -0.04 2.12 2.00 1xsqA1 VAL 19 HG13 -0.19 0.01 -0.22 -0.04 0.97 0.53 1xsqA1 VAL 19 HG23 -0.29 -0.02 -0.26 -0.04 0.95 0.34 1xsqA1 ILE 20 H -0.08 0.70 0.13 -0.55 8.25 8.45 1xsqA1 ILE 20 HA -0.03 0.14 0.64 -0.75 4.18 4.17 1xsqA1 ILE 20 HB -0.01 -0.13 0.06 -0.04 1.89 1.76 1xsqA1 ILE 20 HG12 -0.01 -0.00 -0.32 -0.04 1.49 1.12 1xsqA1 ILE 20 HG13 -0.02 0.02 -0.42 -0.04 1.21 0.75 1xsqA1 ILE 20 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.72 1xsqA1 ILE 20 HD13 -0.00 -0.00 -0.30 -0.04 0.88 0.54 1xsqA1 GLU 21 H -0.05 0.40 0.22 -0.55 8.60 8.62 1xsqA1 GLU 21 HA -0.09 0.21 0.67 -0.75 4.29 4.33 1xsqA1 GLU 21 HB2 -0.09 -0.11 0.13 -0.04 2.09 1.97 1xsqA1 GLU 21 HB3 -0.08 0.02 -0.30 -0.04 1.99 1.59 1xsqA1 GLU 21 HG2 -0.07 0.09 -0.16 -0.04 2.34 2.17 1xsqA1 GLU 21 HG3 -0.07 0.03 -0.34 -0.04 2.34 1.92 1xsqA1 THR 22 H -0.18 0.10 0.21 -0.55 8.28 7.85 1xsqA1 THR 22 HA -0.37 0.29 0.98 -0.75 4.39 4.54 1xsqA1 THR 22 HB -1.31 0.01 0.06 -0.04 4.32 3.04 1xsqA1 THR 22 HG23 -0.56 0.02 -0.05 -0.04 1.22 0.58 1xsqA1 GLN 23 H -0.13 -0.00 0.10 -0.55 8.47 7.89 1xsqA1 GLN 23 HA -0.05 0.00 0.42 -0.75 4.36 3.97 1xsqA1 GLN 23 HB2 -0.06 0.01 0.13 -0.04 2.15 2.19 1xsqA1 GLN 23 HB3 -0.06 -0.02 0.12 -0.04 2.02 2.03 1xsqA1 GLN 23 HG2 -0.03 0.00 -0.02 -0.04 2.40 2.31 1xsqA1 GLN 23 HG3 -0.02 0.04 -0.33 -0.04 2.39 2.04 1xsqA1 GLN 23 HE21 -0.00 0.01 -0.00 -0.04 6.97 6.93 1xsqA1 GLN 23 HE22 -0.01 0.00 -0.04 -0.04 7.69 7.61 1xsqA1 GLN 24 H 0.03 0.11 0.22 -0.55 8.47 8.29 1xsqA1 GLN 24 HA 0.07 0.01 0.33 -0.75 4.36 4.02 1xsqA1 GLN 24 HB2 0.01 0.18 -0.05 -0.04 2.15 2.25 1xsqA1 GLN 24 HB3 0.02 -0.02 0.19 -0.04 2.02 2.18 1xsqA1 GLN 24 HG2 0.01 -0.11 -0.17 -0.04 2.40 2.08 1xsqA1 GLN 24 HG3 0.01 0.00 -0.07 -0.04 2.39 2.29 1xsqA1 GLN 24 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 1xsqA1 GLN 24 HE22 0.01 -0.00 0.00 -0.04 7.69 7.66 1xsqA1 ARG 25 H 0.13 0.43 -0.30 -0.55 8.46 8.17 1xsqA1 ARG 25 HA 0.05 0.09 0.80 -0.75 4.34 4.53 1xsqA1 ARG 25 HB2 0.24 0.02 0.01 -0.04 1.90 2.13 1xsqA1 ARG 25 HB3 0.08 0.04 0.02 -0.04 1.80 1.90 1xsqA1 ARG 25 HG2 -0.01 -0.04 -0.65 -0.04 1.67 0.93 1xsqA1 ARG 25 HG3 -0.01 0.16 -0.13 -0.04 1.67 1.66 1xsqA1 ARG 25 HD2 -0.01 -0.02 -0.02 -0.04 3.22 3.14 1xsqA1 ARG 25 HD3 0.01 0.06 -0.36 -0.04 3.22 2.88 1xsqA1 ASP 26 H -0.02 0.10 0.14 -0.55 8.40 8.08 1xsqA1 ASP 26 HA -0.05 0.03 0.44 -0.75 4.63 4.30 1xsqA1 ASP 26 HB2 -0.16 0.01 0.09 -0.04 2.71 2.61 1xsqA1 ASP 26 HB3 -0.12 0.01 0.03 -0.04 2.70 2.59 1xsqA1 PHE 27 H -0.51 0.21 0.24 -0.55 8.34 7.72 1xsqA1 PHE 27 HA -0.28 0.18 0.81 -0.75 4.62 4.58 1xsqA1 PHE 27 HB2 -0.78 -0.07 -0.35 -0.04 3.15 1.91 1xsqA1 PHE 27 HB3 -1.29 0.10 -0.36 -0.04 3.06 1.47 1xsqA1 PHE 27 HD2 -0.36 0.18 -0.27 -0.04 7.28 6.79 1xsqA1 PHE 27 HE2 -0.63 -0.01 -0.08 -0.04 7.38 6.61 1xsqA1 PHE 27 HZ -0.10 -0.02 -0.05 -0.04 7.32 7.11 1xsqA1 PHE 28 H 0.02 0.51 0.31 -0.55 8.34 8.63 1xsqA1 PHE 28 HA -0.11 0.15 0.93 -0.75 4.62 4.84 1xsqA1 PHE 28 HB2 -0.04 -0.05 0.12 -0.04 3.15 3.14 1xsqA1 PHE 28 HB3 -0.04 0.09 -0.02 -0.04 3.06 3.05 1xsqA1 PHE 28 HD2 -0.15 0.01 0.02 -0.04 7.28 7.12 1xsqA1 PHE 28 HE2 -0.39 -0.01 -0.04 -0.04 7.38 6.90 1xsqA1 PHE 28 HZ -0.40 0.00 -0.05 -0.04 7.32 6.84 1xsqA1 HIS 29 H 0.27 0.15 0.17 -0.55 8.41 8.46 1xsqA1 HIS 29 HA 0.20 0.11 0.69 -0.75 4.63 4.88 1xsqA1 HIS 29 HB2 0.05 -0.02 0.19 -0.04 3.26 3.44 1xsqA1 HIS 29 HB3 0.08 0.04 0.00 -0.04 3.20 3.28 1xsqA1 HIS 29 HD2 0.15 0.02 -0.03 -0.04 6.97 7.06 1xsqA1 HIS 29 HE1 -0.14 0.00 -0.01 -0.04 7.75 7.55 1xsqA1 ILE 30 H 0.12 0.93 0.46 -0.55 8.25 9.21 1xsqA1 ILE 30 HA 0.07 0.15 0.80 -0.75 4.18 4.44 1xsqA1 ILE 30 HB 0.06 0.09 -0.01 -0.04 1.89 1.98 1xsqA1 ILE 30 HG12 0.12 0.13 -0.20 -0.04 1.49 1.50 1xsqA1 ILE 30 HG13 0.08 -0.07 -0.14 -0.04 1.21 1.03 1xsqA1 ILE 30 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 1xsqA1 ILE 30 HD13 0.05 0.02 -0.22 -0.04 0.88 0.69 1xsqA1 VAL 35 HA 0.03 -0.02 0.26 -0.75 4.13 3.64 1xsqA1 VAL 35 HB 0.05 -0.12 -0.19 -0.04 2.12 1.82 1xsqA1 VAL 35 HG13 0.05 0.00 -0.26 -0.04 0.97 0.72 1xsqA1 VAL 35 HG23 0.03 0.02 -0.03 -0.04 0.95 0.92 1xsqA1 GLU 36 H 0.00 0.18 0.11 -0.55 8.60 8.35 1xsqA1 GLU 36 HA -0.02 0.24 0.93 -0.75 4.29 4.69 1xsqA1 GLU 36 HB2 -0.13 -0.02 0.15 -0.04 2.09 2.04 1xsqA1 GLU 36 HB3 -0.89 0.02 -0.04 -0.04 1.99 1.04 1xsqA1 GLU 36 HG2 -0.16 0.03 -0.10 -0.04 2.34 2.07 1xsqA1 GLU 36 HG3 -0.09 -0.02 -0.06 -0.04 2.34 2.13 1xsqA1 ARG 37 H 0.08 0.69 0.22 -0.55 8.46 8.90 1xsqA1 ARG 37 HA 0.10 0.15 0.79 -0.75 4.34 4.62 1xsqA1 ARG 37 HB2 0.12 0.04 -0.03 -0.04 1.90 1.99 1xsqA1 ARG 37 HB3 0.24 -0.05 0.20 -0.04 1.80 2.15 1xsqA1 ARG 37 HG2 0.20 -0.01 -0.37 -0.04 1.67 1.45 1xsqA1 ARG 37 HG3 0.14 0.03 -0.08 -0.04 1.67 1.72 1xsqA1 ARG 37 HD2 0.14 0.04 -0.05 -0.04 3.22 3.31 1xsqA1 ARG 37 HD3 0.42 -0.04 -0.02 -0.04 3.22 3.54 1xsqA1 TYR 38 H 0.28 0.24 0.08 -0.55 8.29 8.34 1xsqA1 TYR 38 HA 0.09 0.26 0.75 -0.75 4.56 4.90 1xsqA1 TYR 38 HB2 -0.01 -0.06 0.18 -0.04 3.06 3.13 1xsqA1 TYR 38 HB3 -0.03 0.11 0.07 -0.04 2.98 3.10 1xsqA1 TYR 38 HD2 -0.03 0.07 -0.05 -0.04 7.15 7.11 1xsqA1 TYR 38 HE2 -0.18 0.05 -0.01 -0.04 6.85 6.67 1xsqA1 HIS 39 H 0.22 0.25 0.10 -0.55 8.41 8.44 1xsqA1 HIS 39 HA 0.07 0.06 0.48 -0.75 4.63 4.48 1xsqA1 HIS 39 HB2 0.12 -0.05 0.01 -0.04 3.26 3.30 1xsqA1 HIS 39 HB3 0.15 -0.01 -0.01 -0.04 3.20 3.28 1xsqA1 HIS 39 HD2 0.05 -0.01 -0.16 -0.04 6.97 6.80 1xsqA1 HIS 39 HE1 -0.71 -0.06 -0.30 -0.04 7.75 6.64 1xsqA1 ASP 40 H 0.14 0.09 0.11 -0.55 8.40 8.20 1xsqA1 ASP 40 HA 0.05 0.01 0.31 -0.75 4.63 4.25 1xsqA1 ASP 40 HB2 -0.01 0.12 0.01 -0.04 2.71 2.79 1xsqA1 ASP 40 HB3 0.05 0.00 0.05 -0.04 2.70 2.76 1xsqA1 LEU 41 H 0.02 0.07 -0.12 -0.55 8.37 7.79 1xsqA1 LEU 41 HA -0.02 0.17 0.50 -0.75 4.35 4.25 1xsqA1 LEU 41 HB2 0.01 -0.07 -0.01 -0.04 1.64 1.53 1xsqA1 LEU 41 HB3 -0.01 -0.02 0.07 -0.04 1.64 1.65 1xsqA1 LEU 41 HG 0.03 0.06 -0.19 -0.04 1.64 1.50 1xsqA1 LEU 41 HD13 0.02 -0.05 -0.01 -0.04 0.93 0.84 1xsqA1 LEU 41 HD23 0.00 0.01 -0.03 -0.04 0.89 0.83 1xsqA1 ALA 42 H 0.02 0.12 -0.12 -0.55 8.40 7.87 1xsqA1 ALA 42 HA 0.05 0.14 0.42 -0.75 4.34 4.19 1xsqA1 ALA 42 HB3 0.02 0.03 -0.22 -0.04 1.41 1.20 1xsqA1 LEU 43 H 0.07 0.23 0.02 -0.55 8.37 8.14 1xsqA1 LEU 43 HA 0.03 0.12 0.82 -0.75 4.35 4.56 1xsqA1 LEU 43 HB2 0.03 0.02 -0.08 -0.04 1.64 1.56 1xsqA1 LEU 43 HB3 0.03 0.01 0.06 -0.04 1.64 1.69 1xsqA1 LEU 43 HG 0.01 0.03 -0.39 -0.04 1.64 1.25 1xsqA1 LEU 43 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.87 1xsqA1 LEU 43 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.76 1xsqA1 VAL 44 H 0.02 0.18 0.06 -0.55 8.24 7.95 1xsqA1 VAL 44 HA 0.01 0.11 0.63 -0.75 4.13 4.13 1xsqA1 VAL 44 HB 0.00 -0.01 0.07 -0.04 2.12 2.14 1xsqA1 VAL 44 HG13 -0.01 0.01 -0.26 -0.04 0.97 0.67 1xsqA1 VAL 44 HG23 -0.00 0.01 -0.15 -0.04 0.95 0.77 1xsqA1 GLU 45 H 0.01 0.18 0.13 -0.55 8.60 8.38 1xsqA1 GLU 45 HA -0.00 0.18 0.88 -0.75 4.29 4.60 1xsqA1 GLU 45 HB2 -0.01 0.02 -0.13 -0.04 2.09 1.93 1xsqA1 GLU 45 HB3 0.00 -0.06 0.14 -0.04 1.99 2.04 1xsqA1 GLU 45 HG2 -0.01 0.01 -0.30 -0.04 2.34 2.00 1xsqA1 GLU 45 HG3 -0.01 0.03 -0.06 -0.04 2.34 2.27 1xsqA1 ILE 46 H -0.01 0.25 0.09 -0.55 8.25 8.03 1xsqA1 ILE 46 HA -0.01 0.22 1.14 -0.75 4.18 4.78 1xsqA1 ILE 46 HB -0.01 0.01 0.00 -0.04 1.89 1.85 1xsqA1 ILE 46 HG12 -0.01 -0.12 -0.36 -0.04 1.49 0.95 1xsqA1 ILE 46 HG13 -0.02 0.04 -0.20 -0.04 1.21 0.99 1xsqA1 ILE 46 HG23 -0.02 0.06 -0.03 -0.04 0.93 0.90 1xsqA1 ILE 46 HD13 -0.02 0.03 -0.13 -0.04 0.88 0.72 1xsqA1 LEU 47 H -0.01 0.87 0.36 -0.55 8.37 9.04 1xsqA1 LEU 47 HA -0.01 0.11 0.96 -0.75 4.35 4.65 1xsqA1 LEU 47 HB2 -0.01 0.04 0.15 -0.04 1.64 1.78 1xsqA1 LEU 47 HB3 -0.01 -0.08 0.10 -0.04 1.64 1.61 1xsqA1 LEU 47 HG -0.01 0.02 -0.18 -0.04 1.64 1.43 1xsqA1 LEU 47 HD13 -0.01 0.02 0.02 -0.04 0.93 0.91 1xsqA1 LEU 47 HD23 -0.01 0.00 -0.10 -0.04 0.89 0.74 1xsqA1 GLU 48 H -0.01 0.10 0.16 -0.55 8.60 8.31 1xsqA1 GLU 48 HA -0.00 -0.03 0.34 -0.75 4.29 3.84 1xsqA1 GLU 48 HB2 -0.00 0.17 -0.10 -0.04 2.09 2.12 1xsqA1 GLU 48 HB3 -0.00 -0.02 0.22 -0.04 1.99 2.15 1xsqA1 GLU 48 HG2 -0.00 -0.01 0.06 -0.04 2.34 2.34 1xsqA1 GLU 48 HG3 -0.00 -0.06 -0.05 -0.04 2.34 2.19 1xsqA1 GLN 49 H -0.01 0.21 -0.25 -0.55 8.47 7.88 1xsqA1 GLN 49 HA -0.00 -0.02 0.44 -0.75 4.36 4.03 1xsqA1 GLN 49 HB2 -0.01 0.25 -0.09 -0.04 2.15 2.26 1xsqA1 GLN 49 HB3 -0.01 0.02 -0.11 -0.04 2.02 1.88 1xsqA1 GLN 49 HG2 -0.01 -0.15 0.02 -0.04 2.40 2.22 1xsqA1 GLN 49 HG3 -0.01 -0.09 0.12 -0.04 2.39 2.38 1xsqA1 GLN 49 HE21 -0.02 0.42 0.17 -0.04 6.97 7.51 1xsqA1 GLN 49 HE22 -0.01 0.42 0.09 -0.04 7.69 8.15 1xsqA1 ASP 50 H -0.00 0.15 0.09 -0.55 8.40 8.09 1xsqA1 ASP 50 HA -0.00 0.21 0.76 -0.75 4.63 4.85 1xsqA1 ASP 50 HB2 -0.00 -0.00 0.08 -0.04 2.71 2.75 1xsqA1 ASP 50 HB3 -0.00 0.01 0.19 -0.04 2.70 2.86 1xsqA1 CYS 51 H -0.01 0.22 -0.30 -0.55 8.50 7.86 1xsqA1 CYS 51 HA -0.00 0.13 0.69 -0.75 4.58 4.64 1xsqA1 CYS 51 HB2 -0.00 0.06 0.04 -0.04 2.97 3.02 1xsqA1 CYS 51 HB3 -0.00 0.02 -0.16 -0.04 2.97 2.79 1xsqA1 THR 52 H -0.01 0.17 0.13 -0.55 8.28 8.02 1xsqA1 THR 52 HA -0.02 0.22 0.77 -0.75 4.39 4.61 1xsqA1 THR 52 HB -0.01 -0.04 -0.02 -0.04 4.32 4.21 1xsqA1 THR 52 HG23 -0.03 0.02 -0.18 -0.04 1.22 1.00 1xsqA1 LEU 53 H -0.03 0.72 0.23 -0.55 8.37 8.74 1xsqA1 LEU 53 HA -0.01 0.16 1.04 -0.75 4.35 4.79 1xsqA1 LEU 53 HB2 -0.02 0.04 -0.14 -0.04 1.64 1.48 1xsqA1 LEU 53 HB3 -0.01 0.00 -0.15 -0.04 1.64 1.44 1xsqA1 LEU 53 HG -0.01 -0.04 -0.08 -0.04 1.64 1.47 1xsqA1 LEU 53 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.87 1xsqA1 LEU 53 HD23 -0.01 0.03 -0.39 -0.04 0.89 0.48 1xsqA1 ILE 54 H -0.01 0.17 0.19 -0.55 8.25 8.05 1xsqA1 ILE 54 HA -0.02 0.38 1.08 -0.75 4.18 4.87 1xsqA1 ILE 54 HB -0.00 -0.05 0.15 -0.04 1.89 1.95 1xsqA1 ILE 54 HG12 -0.01 0.05 -0.04 -0.04 1.49 1.45 1xsqA1 ILE 54 HG13 -0.01 -0.05 -0.19 -0.04 1.21 0.91 1xsqA1 ILE 54 HG23 0.00 0.00 -0.10 -0.04 0.93 0.79 1xsqA1 ILE 54 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.80 1xsqA1 SER 55 H 0.00 0.66 0.40 -0.55 8.46 8.97 1xsqA1 SER 55 HA 0.02 0.14 0.74 -0.75 4.49 4.64 1xsqA1 SER 55 HB2 0.04 -0.01 0.07 -0.04 3.95 4.00 1xsqA1 SER 55 HB3 0.01 0.03 -0.17 -0.04 3.93 3.77 1xsqA1 ILE 56 H 0.04 0.24 0.16 -0.55 8.25 8.15 1xsqA1 ILE 56 HA 0.08 0.34 0.97 -0.75 4.18 4.82 1xsqA1 ILE 56 HB 0.03 -0.03 0.08 -0.04 1.89 1.93 1xsqA1 ILE 56 HG12 0.03 0.05 -0.09 -0.04 1.49 1.44 1xsqA1 ILE 56 HG13 0.03 -0.06 -0.42 -0.04 1.21 0.71 1xsqA1 ILE 56 HG23 0.04 -0.01 -0.29 -0.04 0.93 0.62 1xsqA1 ILE 56 HD13 0.01 -0.00 -0.08 -0.04 0.88 0.76 1xsqA1 ASN 57 H 0.18 0.64 0.21 -0.55 8.53 9.01 1xsqA1 ASN 57 HA 0.10 0.16 0.93 -0.75 4.76 5.19 1xsqA1 ASN 57 HB2 0.23 0.03 0.12 -0.04 2.88 3.23 1xsqA1 ASN 57 HB3 0.12 0.03 -0.07 -0.04 2.79 2.83 1xsqA1 ASN 57 HD21 0.16 0.00 -0.15 -0.04 7.03 7.01 1xsqA1 ASN 57 HD22 0.27 0.03 -0.13 -0.04 7.74 7.87 1xsqA1 ARG 58 H 0.07 0.22 0.06 -0.55 8.46 8.26 1xsqA1 ARG 58 HA 0.06 0.18 0.71 -0.75 4.34 4.53 1xsqA1 ARG 58 HB2 0.03 -0.02 -0.01 -0.04 1.90 1.86 1xsqA1 ARG 58 HB3 0.04 -0.01 0.15 -0.04 1.80 1.94 1xsqA1 ARG 58 HG2 0.03 -0.01 -0.23 -0.04 1.67 1.41 1xsqA1 ARG 58 HG3 0.01 0.03 -0.21 -0.04 1.67 1.46 1xsqA1 ARG 58 HD2 0.02 -0.01 -0.04 -0.04 3.22 3.15 1xsqA1 ARG 58 HD3 0.01 -0.00 -0.09 -0.04 3.22 3.09 1xsqA1 ALA 59 H 0.15 0.74 0.29 -0.55 8.40 9.04 1xsqA1 ALA 59 HA 0.10 0.16 0.92 -0.75 4.34 4.77 1xsqA1 ALA 59 HB3 0.20 0.01 -0.14 -0.04 1.41 1.44 1xsqA1 GLN 60 H 0.09 0.16 0.14 -0.55 8.47 8.32 1xsqA1 GLN 60 HA 0.06 0.07 0.52 -0.75 4.36 4.25 1xsqA1 GLN 60 HB2 0.07 0.00 0.04 -0.04 2.15 2.22 1xsqA1 GLN 60 HB3 0.05 0.10 0.05 -0.04 2.02 2.17 1xsqA1 GLN 60 HG2 0.05 -0.02 0.03 -0.04 2.40 2.42 1xsqA1 GLN 60 HG3 0.04 0.01 0.01 -0.04 2.39 2.41 1xsqA1 GLN 60 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.87 1xsqA1 GLN 60 HE22 0.03 0.02 -0.06 -0.04 7.69 7.64 1xsqA1 PRO 61 HA 0.18 0.16 0.20 -0.51 4.44 4.47 1xsqA1 PRO 61 HB2 -0.05 0.07 -0.20 -0.04 2.28 2.06 1xsqA1 PRO 61 HB3 0.00 -0.05 -0.68 -0.04 2.02 1.25 1xsqA1 PRO 61 HG2 -0.01 0.04 -0.09 -0.04 2.03 1.93 1xsqA1 PRO 61 HG3 -0.03 0.12 -0.16 -0.04 2.03 1.92 1xsqA1 PRO 61 HD2 0.03 0.06 0.11 -0.04 3.68 3.84 1xsqA1 PRO 61 HD3 0.03 0.06 -0.16 -0.04 3.65 3.54 1xsqA1 ALA 62 H 0.25 0.35 0.19 -0.55 8.40 8.64 1xsqA1 ALA 62 HA 0.02 0.08 0.48 -0.75 4.34 4.17 1xsqA1 ALA 62 HB3 -0.07 0.00 0.02 -0.04 1.41 1.32 1xsqA1 ASN 63 H -0.03 0.15 0.10 -0.55 8.53 8.21 1xsqA1 ASN 63 HA -0.04 0.09 0.67 -0.75 4.76 4.72 1xsqA1 ASN 63 HB2 -0.01 0.00 0.05 -0.04 2.88 2.88 1xsqA1 ASN 63 HB3 -0.02 -0.01 0.12 -0.04 2.79 2.84 1xsqA1 ASN 63 HD21 -0.01 -0.00 -0.11 -0.04 7.03 6.87 1xsqA1 ASN 63 HD22 -0.01 -0.03 -0.10 -0.04 7.74 7.56 1xsqA1 LEU 64 H -0.06 0.15 0.11 -0.55 8.37 8.02 1xsqA1 LEU 64 HA 0.02 -0.01 0.43 -0.75 4.35 4.04 1xsqA1 LEU 64 HB2 -0.07 0.01 0.07 -0.04 1.64 1.61 1xsqA1 LEU 64 HB3 0.01 -0.00 0.04 -0.04 1.64 1.65 1xsqA1 LEU 64 HG -0.13 0.09 -0.09 -0.04 1.64 1.47 1xsqA1 LEU 64 HD13 -0.35 -0.01 -0.00 -0.04 0.93 0.53 1xsqA1 LEU 64 HD23 0.18 0.01 -0.07 -0.04 0.89 0.97 1xsqA1 PRO 65 HA 0.07 -0.04 0.41 -0.51 4.44 4.37 1xsqA1 PRO 65 HB2 0.04 0.08 -0.06 -0.04 2.28 2.30 1xsqA1 PRO 65 HB3 0.04 0.00 0.09 -0.04 2.02 2.11 1xsqA1 PRO 65 HG2 0.01 0.03 0.09 -0.04 2.03 2.12 1xsqA1 PRO 65 HG3 0.02 0.01 0.07 -0.04 2.03 2.08 1xsqA1 PRO 65 HD2 0.00 0.13 0.31 -0.04 3.68 4.08 1xsqA1 PRO 65 HD3 0.01 0.04 0.20 -0.04 3.65 3.86 1xsqA1 LEU 66 H 0.12 0.09 0.15 -0.55 8.37 8.19 1xsqA1 LEU 66 HA -0.02 0.23 0.70 -0.75 4.35 4.51 1xsqA1 LEU 66 HB2 0.10 -0.06 0.01 -0.04 1.64 1.65 1xsqA1 LEU 66 HB3 0.07 -0.05 0.07 -0.04 1.64 1.69 1xsqA1 LEU 66 HG -0.21 0.01 -0.05 -0.04 1.64 1.35 1xsqA1 LEU 66 HD13 -0.47 -0.01 -0.09 -0.04 0.93 0.32 1xsqA1 LEU 66 HD23 -0.29 -0.01 -0.18 -0.04 0.89 0.37 1xsqA1 THR 67 H -0.03 0.28 0.25 -0.55 8.28 8.22 1xsqA1 THR 67 HA -0.02 0.23 1.06 -0.75 4.39 4.91 1xsqA1 THR 67 HB 0.02 -0.02 0.10 -0.04 4.32 4.39 1xsqA1 THR 67 HG23 0.05 0.00 -0.20 -0.04 1.22 1.03 1xsqA1 ILE 68 H -0.05 0.54 0.31 -0.55 8.25 8.51 1xsqA1 ILE 68 HA -0.12 0.19 1.03 -0.75 4.18 4.53 1xsqA1 ILE 68 HB -0.08 0.00 0.10 -0.04 1.89 1.87 1xsqA1 ILE 68 HG12 -0.09 0.04 0.05 -0.04 1.49 1.45 1xsqA1 ILE 68 HG13 -0.05 -0.00 -0.17 -0.04 1.21 0.96 1xsqA1 ILE 68 HG23 -0.50 0.00 -0.16 -0.04 0.93 0.24 1xsqA1 ILE 68 HD13 -0.07 0.01 -0.12 -0.04 0.88 0.66 1xsqA1 HIS 69 H -0.37 0.11 0.20 -0.55 8.41 7.81 1xsqA1 HIS 69 HA -0.01 0.26 0.67 -0.75 4.63 4.80 1xsqA1 HIS 69 HB2 -0.01 -0.00 0.18 -0.04 3.26 3.39 1xsqA1 HIS 69 HB3 -0.01 0.03 -0.11 -0.04 3.20 3.07 1xsqA1 HIS 69 HD2 0.01 0.05 -0.17 -0.04 6.97 6.82 1xsqA1 HIS 69 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 1xsqA1 GLU 70 H -0.06 0.18 0.19 -0.55 8.60 8.37 1xsqA1 GLU 70 HA -0.04 0.14 0.62 -0.75 4.29 4.25 1xsqA1 GLU 70 HB2 -0.02 0.11 -0.01 -0.04 2.09 2.13 1xsqA1 GLU 70 HB3 0.06 0.07 -0.13 -0.04 1.99 1.96 1xsqA1 GLU 70 HG2 -0.28 -0.16 -0.11 -0.04 2.34 1.75 1xsqA1 GLU 70 HG3 -0.14 0.04 -0.20 -0.04 2.34 2.01 1xsqA1 LEU 71 H -0.07 0.62 0.31 -0.55 8.37 8.70 1xsqA1 LEU 71 HA 0.00 0.18 0.78 -0.75 4.35 4.55 1xsqA1 LEU 71 HB2 -0.09 -0.02 -0.06 -0.04 1.64 1.43 1xsqA1 LEU 71 HB3 0.20 0.03 -0.06 -0.04 1.64 1.77 1xsqA1 LEU 71 HG -0.03 -0.10 -0.50 -0.04 1.64 0.97 1xsqA1 LEU 71 HD13 -0.04 0.00 -0.30 -0.04 0.93 0.55 1xsqA1 LEU 71 HD23 0.13 0.04 -0.27 -0.04 0.89 0.75 1xsqA1 GLU 72 H -0.11 0.85 0.43 -0.55 8.60 9.23 1xsqA1 GLU 72 HA 0.12 0.31 1.14 -0.75 4.29 5.10 1xsqA1 GLU 72 HB2 -0.19 0.03 0.06 -0.04 2.09 1.95 1xsqA1 GLU 72 HB3 -0.12 -0.08 -0.03 -0.04 1.99 1.72 1xsqA1 GLU 72 HG2 -0.36 0.08 -0.01 -0.04 2.34 2.01 1xsqA1 GLU 72 HG3 -0.85 -0.01 -0.23 -0.04 2.34 1.21 1xsqA1 ARG 73 H -0.30 0.55 0.32 -0.55 8.46 8.48 1xsqA1 ARG 73 HA -0.51 0.25 0.63 -0.75 4.34 3.95 1xsqA1 ARG 73 HB2 -0.68 0.00 -0.41 -0.04 1.90 0.78 1xsqA1 ARG 73 HB3 -1.22 0.00 -0.48 -0.04 1.80 0.06 1xsqA1 ARG 73 HG2 -1.26 -0.04 -0.14 -0.04 1.67 0.18 1xsqA1 ARG 73 HG3 -0.55 -0.12 -0.31 -0.04 1.67 0.65 1xsqA1 ARG 73 HD2 -0.70 0.00 -0.19 -0.04 3.22 2.30 1xsqA1 ARG 73 HD3 -2.12 0.08 -0.23 -0.04 3.22 0.90 1xsqA1 HIS 74 H -0.20 0.27 0.11 -0.55 8.41 8.05 1xsqA1 HIS 74 HA -0.07 0.31 1.08 -0.75 4.63 5.21 1xsqA1 HIS 74 HB2 0.02 0.21 0.32 -0.04 3.26 3.77 1xsqA1 HIS 74 HB3 -0.00 -0.02 0.16 -0.04 3.20 3.29 1xsqA1 HIS 74 HD2 0.19 0.03 -0.04 -0.04 6.97 7.11 1xsqA1 HIS 74 HE1 0.04 -0.00 -0.12 -0.04 7.75 7.62 1xsqA1 PRO 75 HA -0.07 0.08 0.52 -0.51 4.44 4.46 1xsqA1 PRO 75 HB2 -0.03 0.01 0.02 -0.04 2.28 2.24 1xsqA1 PRO 75 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 1xsqA1 PRO 75 HG2 -0.07 0.01 0.02 -0.04 2.03 1.96 1xsqA1 PRO 75 HG3 -0.16 0.08 -0.03 -0.04 2.03 1.88 1xsqA1 PRO 75 HD2 -0.01 0.19 0.22 -0.04 3.68 4.04 1xsqA1 PRO 75 HD3 -0.10 0.29 0.11 -0.04 3.65 3.91 1xsqA1 LEU 76 H 0.02 0.19 -0.13 -0.55 8.37 7.90 1xsqA1 LEU 76 HA -0.00 0.14 0.74 -0.75 4.35 4.47 1xsqA1 LEU 76 HB2 0.00 0.08 0.08 -0.04 1.64 1.76 1xsqA1 LEU 76 HB3 -0.00 0.07 0.18 -0.04 1.64 1.85 1xsqA1 LEU 76 HG 0.00 -0.04 0.02 -0.04 1.64 1.59 1xsqA1 LEU 76 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1xsqA1 LEU 76 HD23 -0.01 0.01 -0.12 -0.04 0.89 0.73 1xsqA1 GLY 77 H 0.04 0.32 -0.23 -0.55 8.43 8.02 1xsqA1 GLY 77 HA2 0.01 0.19 0.54 -0.51 4.01 4.25 1xsqA1 GLY 77 HA3 -0.00 0.02 0.63 -0.51 4.01 4.15 1xsqA1 THR 78 H 0.02 0.36 0.32 -0.55 8.28 8.43 1xsqA1 THR 78 HA 0.10 0.25 0.48 -0.75 4.39 4.46 1xsqA1 THR 78 HB 0.06 0.06 0.07 -0.04 4.32 4.46 1xsqA1 THR 78 HG23 0.08 0.06 0.19 -0.04 1.22 1.50 1xsqA1 GLN 79 H 0.09 0.45 0.23 -0.55 8.47 8.69 1xsqA1 GLN 79 HA -0.12 0.20 0.88 -0.75 4.36 4.57 1xsqA1 GLN 79 HB2 0.07 0.07 -0.15 -0.04 2.15 2.09 1xsqA1 GLN 79 HB3 0.20 -0.02 0.11 -0.04 2.02 2.27 1xsqA1 GLN 79 HG2 -0.63 -0.02 -0.26 -0.04 2.40 1.45 1xsqA1 GLN 79 HG3 -0.34 -0.03 -0.03 -0.04 2.39 1.94 1xsqA1 GLN 79 HE21 0.17 0.01 -0.08 -0.04 6.97 7.03 1xsqA1 GLN 79 HE22 -0.11 -0.05 -0.07 -0.04 7.69 7.41 1xsqA1 ALA 80 H -0.24 0.56 0.31 -0.55 8.40 8.48 1xsqA1 ALA 80 HA -0.15 0.29 1.25 -0.75 4.34 4.97 1xsqA1 ALA 80 HB3 -0.08 -0.03 0.05 -0.04 1.41 1.32 1xsqA1 PHE 81 H 0.03 0.66 0.38 -0.55 8.34 8.85 1xsqA1 PHE 81 HA 0.01 0.32 0.93 -0.75 4.62 5.13 1xsqA1 PHE 81 HB2 -0.08 -0.05 0.12 -0.04 3.15 3.10 1xsqA1 PHE 81 HB3 -0.28 -0.01 -0.06 -0.04 3.06 2.67 1xsqA1 PHE 81 HD2 0.06 0.01 -0.11 -0.04 7.28 7.20 1xsqA1 PHE 81 HE2 0.13 0.01 -0.10 -0.04 7.38 7.37 1xsqA1 PHE 81 HZ 0.09 -0.01 -0.08 -0.04 7.32 7.28 1xsqA1 ILE 82 H 0.18 0.62 0.22 -0.55 8.25 8.72 1xsqA1 ILE 82 HA 0.12 0.16 1.03 -0.75 4.18 4.74 1xsqA1 ILE 82 HB 0.04 -0.04 0.15 -0.04 1.89 2.00 1xsqA1 ILE 82 HG12 0.02 -0.01 -0.10 -0.04 1.49 1.37 1xsqA1 ILE 82 HG13 0.06 0.02 -0.24 -0.04 1.21 1.01 1xsqA1 ILE 82 HG23 0.02 0.06 -0.10 -0.04 0.93 0.87 1xsqA1 ILE 82 HD13 0.01 -0.01 -0.25 -0.04 0.88 0.59 1xsqA1 PRO 83 HA -0.49 0.28 0.47 -0.51 4.44 4.19 1xsqA1 PRO 83 HB2 -0.19 -0.11 0.01 -0.04 2.28 1.96 1xsqA1 PRO 83 HB3 -0.46 0.01 0.01 -0.04 2.02 1.54 1xsqA1 PRO 83 HG2 0.02 -0.03 -0.03 -0.04 2.03 1.94 1xsqA1 PRO 83 HG3 0.17 0.21 0.04 -0.04 2.03 2.41 1xsqA1 PRO 83 HD2 0.13 0.08 0.18 -0.04 3.68 4.02 1xsqA1 PRO 83 HD3 -0.01 0.11 0.13 -0.04 3.65 3.84 1xsqA1 LYS 85 HA -0.04 -0.00 0.28 -0.75 4.32 3.80 1xsqA1 LYS 85 HB2 -0.07 -0.03 0.15 -0.04 1.87 1.87 1xsqA1 LYS 85 HB3 -0.04 0.02 0.20 -0.04 1.79 1.93 1xsqA1 LYS 85 HG2 -0.06 -0.02 0.11 -0.04 1.46 1.46 1xsqA1 LYS 85 HG3 -0.05 -0.00 0.08 -0.04 1.46 1.45 1xsqA1 LYS 85 HD2 -0.03 0.00 0.06 -0.04 1.69 1.68 1xsqA1 LYS 85 HD3 -0.03 0.02 0.07 -0.04 1.68 1.69 1xsqA1 LYS 85 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.94 1xsqA1 LYS 85 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1xsqA1 GLY 86 H -0.04 0.23 -0.17 -0.55 8.43 7.91 1xsqA1 GLY 86 HA2 -0.01 0.20 0.36 -0.51 4.01 4.06 1xsqA1 GLY 86 HA3 -0.01 -0.02 0.42 -0.51 4.01 3.88 1xsqA1 GLU 87 H -0.05 0.03 -0.33 -0.55 8.60 7.71 1xsqA1 GLU 87 HA 0.05 0.09 0.50 -0.75 4.29 4.17 1xsqA1 GLU 87 HB2 -0.10 -0.08 -0.00 -0.04 2.09 1.87 1xsqA1 GLU 87 HB3 0.05 0.11 0.05 -0.04 1.99 2.15 1xsqA1 GLU 87 HG2 -0.05 0.05 -0.00 -0.04 2.34 2.29 1xsqA1 GLU 87 HG3 -0.03 0.07 -0.08 -0.04 2.34 2.27 1xsqA1 VAL 88 H 0.17 0.14 0.19 -0.55 8.24 8.19 1xsqA1 VAL 88 HA 0.13 -0.07 0.59 -0.75 4.13 4.02 1xsqA1 VAL 88 HB 0.30 -0.01 0.12 -0.04 2.12 2.48 1xsqA1 VAL 88 HG13 -0.08 0.01 -0.13 -0.04 0.97 0.73 1xsqA1 VAL 88 HG23 0.08 -0.01 -0.15 -0.04 0.95 0.82 1xsqA1 PHE 89 H 0.01 0.10 0.24 -0.55 8.34 8.14 1xsqA1 PHE 89 HA 0.15 0.13 0.60 -0.75 4.62 4.74 1xsqA1 PHE 89 HB2 0.13 0.06 0.17 -0.04 3.15 3.47 1xsqA1 PHE 89 HB3 0.28 0.06 -0.17 -0.04 3.06 3.19 1xsqA1 PHE 89 HD2 -0.05 0.11 -0.10 -0.04 7.28 7.20 1xsqA1 PHE 89 HE2 -0.03 0.17 0.00 -0.04 7.38 7.48 1xsqA1 PHE 89 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 1xsqA1 VAL 90 H 0.07 0.26 0.14 -0.55 8.24 8.16 1xsqA1 VAL 90 HA -0.22 0.27 1.18 -0.75 4.13 4.61 1xsqA1 VAL 90 HB 0.25 -0.00 0.01 -0.04 2.12 2.35 1xsqA1 VAL 90 HG13 0.12 0.03 -0.15 -0.04 0.97 0.93 1xsqA1 VAL 90 HG23 -0.31 -0.03 -0.16 -0.04 0.95 0.41 1xsqA1 VAL 91 H -0.07 0.62 0.37 -0.55 8.24 8.62 1xsqA1 VAL 91 HA 0.09 0.22 0.95 -0.75 4.13 4.64 1xsqA1 VAL 91 HB 0.35 0.05 -0.02 -0.04 2.12 2.47 1xsqA1 VAL 91 HG13 -0.06 -0.01 -0.26 -0.04 0.97 0.61 1xsqA1 VAL 91 HG23 0.02 -0.01 -0.12 -0.04 0.95 0.80 1xsqA1 VAL 92 H 0.24 0.23 0.23 -0.55 8.24 8.39 1xsqA1 VAL 92 HA 0.03 0.28 1.08 -0.75 4.13 4.77 1xsqA1 VAL 92 HB 0.17 -0.10 0.12 -0.04 2.12 2.27 1xsqA1 VAL 92 HG13 0.00 0.02 -0.15 -0.04 0.97 0.81 1xsqA1 VAL 92 HG23 0.05 -0.01 -0.21 -0.04 0.95 0.74 1xsqA1 VAL 93 H -0.02 0.67 0.36 -0.55 8.24 8.69 1xsqA1 VAL 93 HA 0.15 0.40 1.12 -0.75 4.13 5.05 1xsqA1 VAL 93 HB -0.03 0.04 0.06 -0.04 2.12 2.14 1xsqA1 VAL 93 HG13 0.39 -0.02 -0.21 -0.04 0.97 1.08 1xsqA1 VAL 93 HG23 -0.51 -0.01 -0.08 -0.04 0.95 0.32 1xsqA1 ALA 94 H 0.26 0.61 0.28 -0.55 8.40 9.00 1xsqA1 ALA 94 HA 0.25 0.20 0.39 -0.75 4.34 4.43 1xsqA1 ALA 94 HB3 0.09 -0.00 -0.16 -0.04 1.41 1.30 1xsqA1 LEU 95 H 0.28 0.10 0.11 -0.55 8.37 8.31 1xsqA1 LEU 95 HA 0.27 0.23 0.81 -0.75 4.35 4.91 1xsqA1 LEU 95 HB2 0.11 -0.04 0.10 -0.04 1.64 1.77 1xsqA1 LEU 95 HB3 0.09 -0.13 0.19 -0.04 1.64 1.75 1xsqA1 LEU 95 HG -0.01 -0.01 -0.07 -0.04 1.64 1.50 1xsqA1 LEU 95 HD13 -0.14 -0.00 0.02 -0.04 0.93 0.77 1xsqA1 LEU 95 HD23 0.01 0.10 0.05 -0.04 0.89 1.01 1xsqA1 GLY 96 H 0.17 0.13 0.03 -0.55 8.43 8.21 1xsqA1 GLY 96 HA2 0.15 -0.12 0.41 -0.51 4.01 3.93 1xsqA1 GLY 96 HA3 0.26 0.33 0.88 -0.51 4.01 4.96 1xsqA1 ASP 97 H 0.12 0.05 0.14 -0.55 8.40 8.16 1xsqA1 ASP 97 HA 0.09 0.22 0.54 -0.75 4.63 4.74 1xsqA1 ASP 97 HB2 0.06 -0.07 0.13 -0.04 2.71 2.79 1xsqA1 ASP 97 HB3 0.05 0.04 0.02 -0.04 2.70 2.77 1xsqA1 ASP 98 H 0.14 -0.06 -0.05 -0.55 8.40 7.88 1xsqA1 ASP 98 HA 0.13 0.19 0.77 -0.75 4.63 4.98 1xsqA1 ASP 98 HB2 0.07 -0.02 0.03 -0.04 2.71 2.74 1xsqA1 ASP 98 HB3 0.07 -0.10 0.14 -0.04 2.70 2.77 1xsqA1 LYS 99 H 0.09 0.03 0.06 -0.55 8.42 8.04 1xsqA1 LYS 99 HA -0.06 0.25 0.71 -0.75 4.32 4.48 1xsqA1 LYS 99 HB2 -0.06 -0.07 -0.04 -0.04 1.87 1.66 1xsqA1 LYS 99 HB3 -0.18 0.12 0.06 -0.04 1.79 1.74 1xsqA1 LYS 99 HG2 -0.02 0.09 -0.09 -0.04 1.46 1.39 1xsqA1 LYS 99 HG3 0.02 -0.14 -0.36 -0.04 1.46 0.94 1xsqA1 LYS 99 HD2 -0.03 -0.05 -0.04 -0.04 1.69 1.54 1xsqA1 LYS 99 HD3 -0.06 0.05 -0.01 -0.04 1.68 1.62 1xsqA1 LYS 99 HE2 -0.00 0.03 -0.03 -0.04 2.99 2.95 1xsqA1 LYS 99 HE3 0.01 -0.04 -0.06 -0.04 2.99 2.87 1xsqA1 PRO 100 HA -0.46 0.26 0.39 -0.51 4.44 4.12 1xsqA1 PRO 100 HB2 -0.39 -0.03 -0.02 -0.04 2.28 1.79 1xsqA1 PRO 100 HB3 -0.49 0.05 -0.11 -0.04 2.02 1.43 1xsqA1 PRO 100 HG2 -0.86 0.07 -0.12 -0.04 2.03 1.08 1xsqA1 PRO 100 HG3 -2.55 0.08 -0.10 -0.04 2.03 -0.59 1xsqA1 PRO 100 HD2 -0.53 0.13 0.11 -0.04 3.68 3.33 1xsqA1 PRO 100 HD3 -1.18 0.13 0.09 -0.04 3.65 2.65 1xsqA1 ASP 101 H 0.02 0.78 0.28 -0.55 8.40 8.93 1xsqA1 ASP 101 HA -0.02 0.07 0.65 -0.75 4.63 4.58 1xsqA1 ASP 101 HB2 0.05 -0.00 0.04 -0.04 2.71 2.76 1xsqA1 ASP 101 HB3 0.07 -0.01 0.04 -0.04 2.70 2.76 1xsqA1 LEU 102 H -0.04 0.29 0.13 -0.55 8.37 8.20 1xsqA1 LEU 102 HA -0.03 0.09 0.28 -0.75 4.35 3.94 1xsqA1 LEU 102 HB2 -0.03 -0.03 0.07 -0.04 1.64 1.61 1xsqA1 LEU 102 HB3 -0.03 0.06 0.07 -0.04 1.64 1.69 1xsqA1 LEU 102 HG -0.07 0.08 0.10 -0.04 1.64 1.71 1xsqA1 LEU 102 HD13 -0.05 0.00 0.03 -0.04 0.93 0.88 1xsqA1 LEU 102 HD23 -0.08 0.00 -0.04 -0.04 0.89 0.73 1xsqA1 SER 103 H 0.01 0.04 -0.37 -0.55 8.46 7.59 1xsqA1 SER 103 HA 0.01 0.13 0.46 -0.75 4.49 4.33 1xsqA1 SER 103 HB2 0.02 -0.00 -0.04 -0.04 3.95 3.89 1xsqA1 SER 103 HB3 0.01 0.03 0.11 -0.04 3.93 4.05 1xsqA1 THR 104 H 0.05 0.46 -0.37 -0.55 8.28 7.87 1xsqA1 THR 104 HA 0.13 0.20 0.84 -0.75 4.39 4.82 1xsqA1 THR 104 HB 0.24 0.00 0.14 -0.04 4.32 4.67 1xsqA1 THR 104 HG23 0.07 -0.03 -0.11 -0.04 1.22 1.11 1xsqA1 LEU 105 H 0.02 0.28 -0.19 -0.55 8.37 7.93 1xsqA1 LEU 105 HA -0.00 0.26 0.67 -0.75 4.35 4.52 1xsqA1 LEU 105 HB2 -0.03 -0.13 0.07 -0.04 1.64 1.51 1xsqA1 LEU 105 HB3 -0.04 0.09 0.17 -0.04 1.64 1.82 1xsqA1 LEU 105 HG -0.08 -0.01 -0.29 -0.04 1.64 1.22 1xsqA1 LEU 105 HD13 -0.03 0.05 -0.13 -0.04 0.93 0.77 1xsqA1 LEU 105 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 1xsqA1 ARG 106 H -0.14 0.60 0.42 -0.55 8.46 8.78 1xsqA1 ARG 106 HA -0.25 0.13 0.77 -0.75 4.34 4.24 1xsqA1 ARG 106 HB2 -0.33 -0.03 -0.02 -0.04 1.90 1.48 1xsqA1 ARG 106 HB3 -0.72 -0.02 0.00 -0.04 1.80 1.02 1xsqA1 ARG 106 HG2 -0.09 0.04 -0.08 -0.04 1.67 1.50 1xsqA1 ARG 106 HG3 0.01 0.07 -0.71 -0.04 1.67 1.00 1xsqA1 ARG 106 HD2 0.33 0.01 -0.07 -0.04 3.22 3.45 1xsqA1 ARG 106 HD3 0.16 -0.05 -0.04 -0.04 3.22 3.24 1xsqA1 ALA 107 H -0.49 0.31 0.21 -0.55 8.40 7.87 1xsqA1 ALA 107 HA -0.21 0.26 1.08 -0.75 4.34 4.72 1xsqA1 ALA 107 HB3 -0.24 0.01 -0.09 -0.04 1.41 1.05 1xsqA1 PHE 108 H -0.04 0.68 0.37 -0.55 8.34 8.79 1xsqA1 PHE 108 HA -0.14 0.40 0.99 -0.75 4.62 5.12 1xsqA1 PHE 108 HB2 -0.17 -0.06 -0.04 -0.04 3.15 2.84 1xsqA1 PHE 108 HB3 -0.19 -0.06 -0.09 -0.04 3.06 2.68 1xsqA1 PHE 108 HD2 0.00 0.08 -0.34 -0.04 7.28 6.99 1xsqA1 PHE 108 HE2 -0.05 0.02 -0.15 -0.04 7.38 7.16 1xsqA1 PHE 108 HZ 0.08 0.12 -0.16 -0.04 7.32 7.32 1xsqA1 ILE 109 H -0.01 0.59 0.23 -0.55 8.25 8.50 1xsqA1 ILE 109 HA -0.24 0.23 1.02 -0.75 4.18 4.44 1xsqA1 ILE 109 HB -0.15 -0.03 -0.12 -0.04 1.89 1.56 1xsqA1 ILE 109 HG12 -0.19 0.16 -0.12 -0.04 1.49 1.29 1xsqA1 ILE 109 HG13 -0.42 0.03 -0.03 -0.04 1.21 0.76 1xsqA1 ILE 109 HG23 -0.06 0.01 -0.15 -0.04 0.93 0.68 1xsqA1 ILE 109 HD13 -0.52 -0.03 -0.08 -0.04 0.88 0.21 1xsqA1 THR 110 H -0.35 0.61 0.31 -0.55 8.28 8.31 1xsqA1 THR 110 HA -0.21 0.07 0.60 -0.75 4.39 4.10 1xsqA1 THR 110 HB -0.19 -0.13 0.20 -0.04 4.32 4.16 1xsqA1 THR 110 HG23 -0.86 0.11 -0.03 -0.04 1.22 0.40 1xsqA1 ASN 111 H -0.09 0.08 0.19 -0.55 8.53 8.17 1xsqA1 ASN 111 HA -0.03 0.29 0.90 -0.75 4.76 5.17 1xsqA1 ASN 111 HB2 -0.03 0.05 0.20 -0.04 2.88 3.07 1xsqA1 ASN 111 HB3 -0.05 0.07 0.08 -0.04 2.79 2.85 1xsqA1 ASN 111 HD21 -0.06 -0.01 -0.02 -0.04 7.03 6.90 1xsqA1 ASN 111 HD22 -0.05 0.06 0.03 -0.04 7.74 7.74 1xsqA1 GLY 112 H -0.00 0.03 -0.11 -0.55 8.43 7.80 1xsqA1 GLY 112 HA2 0.06 0.19 -0.16 -0.51 4.01 3.59 1xsqA1 GLY 112 HA3 0.03 0.25 0.57 -0.51 4.01 4.35 1xsqA1 GLU 113 H -0.02 -0.05 -0.33 -0.55 8.60 7.66 1xsqA1 GLU 113 HA -0.02 0.27 0.85 -0.75 4.29 4.64 1xsqA1 GLU 113 HB2 -0.05 -0.06 0.04 -0.04 2.09 1.97 1xsqA1 GLU 113 HB3 -0.06 -0.05 0.19 -0.04 1.99 2.04 1xsqA1 GLU 113 HG2 -0.02 0.08 -0.25 -0.04 2.34 2.11 1xsqA1 GLU 113 HG3 -0.04 -0.04 -0.02 -0.04 2.34 2.21 1xsqA1 GLN 114 H 0.01 0.05 -0.08 -0.55 8.47 7.90 1xsqA1 GLN 114 HA -0.04 0.47 1.19 -0.75 4.36 5.23 1xsqA1 GLN 114 HB2 -0.12 -0.15 0.05 -0.04 2.15 1.88 1xsqA1 GLN 114 HB3 -0.14 0.15 -0.02 -0.04 2.02 1.97 1xsqA1 GLN 114 HG2 -0.10 0.09 -0.16 -0.04 2.40 2.18 1xsqA1 GLN 114 HG3 -0.08 -0.21 -0.33 -0.04 2.39 1.73 1xsqA1 GLN 114 HE21 -0.14 0.35 -0.09 -0.04 6.97 7.05 1xsqA1 GLN 114 HE22 -0.12 -0.02 -0.11 -0.04 7.69 7.40 1xsqA1 GLY 115 H -0.01 0.54 0.41 -0.55 8.43 8.82 1xsqA1 GLY 115 HA2 0.31 0.21 0.96 -0.51 4.01 4.98 1xsqA1 GLY 115 HA3 0.09 0.01 0.46 -0.51 4.01 4.06 1xsqA1 VAL 116 H 0.13 0.64 0.39 -0.55 8.24 8.86 1xsqA1 VAL 116 HA -0.15 0.21 1.06 -0.75 4.13 4.49 1xsqA1 VAL 116 HB -0.37 0.03 -0.04 -0.04 2.12 1.70 1xsqA1 VAL 116 HG13 -0.53 -0.02 -0.26 -0.04 0.97 0.12 1xsqA1 VAL 116 HG23 -0.15 0.01 -0.05 -0.04 0.95 0.72 1xsqA1 ASN 117 H -0.01 0.62 0.24 -0.55 8.53 8.83 1xsqA1 ASN 117 HA -0.09 0.19 0.86 -0.75 4.76 4.96 1xsqA1 ASN 117 HB2 -0.01 -0.03 -0.11 -0.04 2.88 2.69 1xsqA1 ASN 117 HB3 0.02 -0.08 0.14 -0.04 2.79 2.83 1xsqA1 ASN 117 HD21 0.06 0.13 -0.13 -0.04 7.03 7.05 1xsqA1 ASN 117 HD22 0.09 -0.15 -0.10 -0.04 7.74 7.53 1xsqA1 TYR 118 H -0.06 0.69 0.27 -0.55 8.29 8.63 1xsqA1 TYR 118 HA -0.01 0.08 0.68 -0.75 4.56 4.56 1xsqA1 TYR 118 HB2 -0.11 -0.09 0.24 -0.04 3.06 3.06 1xsqA1 TYR 118 HB3 -0.07 0.17 0.11 -0.04 2.98 3.14 1xsqA1 TYR 118 HD2 -0.03 0.07 0.01 -0.04 7.15 7.15 1xsqA1 TYR 118 HE2 0.34 -0.04 -0.09 -0.04 6.85 7.01 1xsqA1 HIS 119 H -0.02 0.63 0.49 -0.55 8.41 8.96 1xsqA1 HIS 119 HA 0.03 -0.05 0.47 -0.75 4.63 4.33 1xsqA1 HIS 119 HB2 0.00 0.15 0.01 -0.04 3.26 3.39 1xsqA1 HIS 119 HB3 -0.00 0.00 0.05 -0.04 3.20 3.20 1xsqA1 HIS 119 HD2 0.01 -0.02 -0.04 -0.04 6.97 6.87 1xsqA1 HIS 119 HE1 -0.05 0.18 -0.02 -0.04 7.75 7.81 1xsqA1 ARG 120 H 0.08 0.01 0.14 -0.55 8.46 8.14 1xsqA1 ARG 120 HA 0.07 0.24 0.29 -0.75 4.34 4.19 1xsqA1 ARG 120 HB2 0.02 -0.06 0.01 -0.04 1.90 1.83 1xsqA1 ARG 120 HB3 -0.00 -0.05 0.06 -0.04 1.80 1.77 1xsqA1 ARG 120 HG2 -0.01 0.04 -0.13 -0.04 1.67 1.52 1xsqA1 ARG 120 HG3 0.02 -0.02 -0.09 -0.04 1.67 1.53 1xsqA1 ARG 120 HD2 -0.01 0.20 -0.08 -0.04 3.22 3.30 1xsqA1 ARG 120 HD3 0.00 -0.03 -0.25 -0.04 3.22 2.90 1xsqA1 ASN 121 H -0.01 0.53 0.24 -0.55 8.53 8.74 1xsqA1 ASN 121 HA -0.20 -0.09 0.07 -0.75 4.76 3.79 1xsqA1 ASN 121 HB2 -0.06 -0.06 -0.39 -0.04 2.88 2.33 1xsqA1 ASN 121 HB3 -0.07 0.09 0.04 -0.04 2.79 2.81 1xsqA1 ASN 121 HD21 -0.08 0.03 0.04 -0.04 7.03 6.99 1xsqA1 ASN 121 HD22 -0.06 -0.03 -0.00 -0.04 7.74 7.60 1xsqA1 VAL 122 H 0.00 0.36 -0.33 -0.55 8.24 7.72 1xsqA1 VAL 122 HA -0.02 0.06 0.74 -0.75 4.13 4.17 1xsqA1 VAL 122 HB 0.13 0.05 0.13 -0.04 2.12 2.40 1xsqA1 VAL 122 HG13 0.24 0.04 0.00 -0.04 0.97 1.21 1xsqA1 VAL 122 HG23 0.10 0.03 -0.04 -0.04 0.95 1.00 1xsqA1 TRP 123 H 0.22 0.33 0.26 -0.55 7.97 8.23 1xsqA1 TRP 123 HA -0.06 0.22 0.49 -0.75 4.62 4.51 1xsqA1 TRP 123 HB2 0.03 -0.03 0.05 -0.04 3.23 3.24 1xsqA1 TRP 123 HB3 -0.03 -0.08 -0.10 -0.04 3.23 2.98 1xsqA1 TRP 123 HD1 0.04 0.02 -0.41 -0.04 7.22 6.83 1xsqA1 TRP 123 HE1 0.01 0.22 -0.48 -0.04 10.20 9.90 1xsqA1 TRP 123 HE3 -0.10 -0.00 -0.58 -0.04 7.59 6.86 1xsqA1 TRP 123 HZ2 -0.01 0.20 -0.33 -0.04 7.44 7.27 1xsqA1 TRP 123 HZ3 -0.07 -0.02 -0.34 -0.04 7.13 6.66 1xsqA1 TRP 123 HH2 -0.02 -0.04 -0.20 -0.04 7.19 6.89 1xsqA1 HIS 124 H -0.11 0.66 0.48 -0.55 8.41 8.89 1xsqA1 HIS 124 HA 0.05 0.29 0.74 -0.75 4.63 4.96 1xsqA1 HIS 124 HB2 -0.34 -0.08 0.22 -0.04 3.26 3.02 1xsqA1 HIS 124 HB3 -0.42 0.05 -0.01 -0.04 3.20 2.78 1xsqA1 HIS 124 HD2 -0.19 0.12 -0.18 -0.04 6.97 6.68 1xsqA1 HIS 124 HE1 -0.28 -0.10 -0.02 -0.04 7.75 7.30 1xsqA1 HIS 125 H 0.25 0.18 0.29 -0.55 8.41 8.59 1xsqA1 HIS 125 HA 0.01 0.14 0.81 -0.75 4.63 4.83 1xsqA1 HIS 125 HB2 0.12 -0.06 0.12 -0.04 3.26 3.40 1xsqA1 HIS 125 HB3 0.26 -0.03 0.09 -0.04 3.20 3.48 1xsqA1 HIS 125 HD2 -0.03 0.13 0.14 -0.04 6.97 7.17 1xsqA1 HIS 125 HE1 -0.08 -0.04 -0.01 -0.04 7.75 7.58 1xsqA1 PRO 126 HA -0.01 0.00 0.40 -0.51 4.44 4.31 1xsqA1 PRO 126 HB2 -0.12 0.03 0.01 -0.04 2.28 2.15 1xsqA1 PRO 126 HB3 -0.05 0.01 0.06 -0.04 2.02 2.01 1xsqA1 PRO 126 HG2 -0.25 0.01 0.02 -0.04 2.03 1.77 1xsqA1 PRO 126 HG3 -0.17 0.04 0.03 -0.04 2.03 1.89 1xsqA1 PRO 126 HD2 -1.51 0.08 0.20 -0.04 3.68 2.41 1xsqA1 PRO 126 HD3 -0.42 0.14 0.24 -0.04 3.65 3.57 1xsqA1 LEU 127 H -0.02 0.03 0.13 -0.55 8.37 7.96 1xsqA1 LEU 127 HA -0.20 0.13 0.39 -0.75 4.35 3.92 1xsqA1 LEU 127 HB2 -0.61 0.01 -0.04 -0.04 1.64 0.97 1xsqA1 LEU 127 HB3 -0.88 0.02 0.08 -0.04 1.64 0.82 1xsqA1 LEU 127 HG -0.14 0.00 0.02 -0.04 1.64 1.48 1xsqA1 LEU 127 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1xsqA1 LEU 127 HD23 -0.37 -0.01 -0.10 -0.04 0.89 0.38 1xsqA1 PHE 128 H -0.43 0.35 0.25 -0.55 8.34 7.96 1xsqA1 PHE 128 HA 0.06 0.07 0.48 -0.75 4.62 4.47 1xsqA1 PHE 128 HB2 0.11 -0.00 0.07 -0.04 3.15 3.29 1xsqA1 PHE 128 HB3 0.11 0.10 -0.09 -0.04 3.06 3.13 1xsqA1 PHE 128 HD2 0.25 0.28 -0.17 -0.04 7.28 7.59 1xsqA1 PHE 128 HE2 0.16 -0.06 -0.10 -0.04 7.38 7.34 1xsqA1 PHE 128 HZ 0.07 -0.07 -0.17 -0.04 7.32 7.11 1xsqA1 ALA 129 H 0.30 0.62 0.03 -0.55 8.40 8.80 1xsqA1 ALA 129 HA 0.34 0.14 0.79 -0.75 4.34 4.86 1xsqA1 ALA 129 HB3 0.21 0.01 -0.24 -0.04 1.41 1.35 1xsqA1 TRP 130 H 0.38 0.32 0.19 -0.55 7.97 8.31 1xsqA1 TRP 130 HA 0.14 0.07 0.92 -0.75 4.62 5.01 1xsqA1 TRP 130 HB2 0.17 -0.08 -0.04 -0.04 3.23 3.24 1xsqA1 TRP 130 HB3 0.14 0.35 0.20 -0.04 3.23 3.87 1xsqA1 TRP 130 HD1 0.03 0.03 -0.12 -0.04 7.22 7.12 1xsqA1 TRP 130 HE1 -0.05 0.00 -0.08 -0.04 10.20 10.04 1xsqA1 TRP 130 HE3 0.08 0.04 -0.00 -0.04 7.59 7.66 1xsqA1 TRP 130 HZ2 -0.32 -0.01 -0.05 -0.04 7.44 7.02 1xsqA1 TRP 130 HZ3 -0.55 -0.00 -0.06 -0.04 7.13 6.48 1xsqA1 TRP 130 HH2 -1.33 -0.03 -0.05 -0.04 7.19 5.74 1xsqA1 GLN 131 H -0.44 0.17 0.08 -0.55 8.47 7.73 1xsqA1 GLN 131 HA -0.43 0.02 0.41 -0.75 4.36 3.61 1xsqA1 GLN 131 HB2 -0.26 0.22 0.14 -0.04 2.15 2.21 1xsqA1 GLN 131 HB3 -0.29 -0.01 0.03 -0.04 2.02 1.71 1xsqA1 GLN 131 HG2 -2.16 -0.08 -0.30 -0.04 2.40 -0.18 1xsqA1 GLN 131 HG3 -0.53 0.02 -0.07 -0.04 2.39 1.77 1xsqA1 GLN 131 HE21 -1.05 0.01 0.02 -0.04 6.97 5.91 1xsqA1 GLN 131 HE22 -2.88 -0.05 0.00 -0.04 7.69 4.73 1xsqA1 ARG 132 H -0.03 0.64 -0.00 -0.55 8.46 8.52 1xsqA1 ARG 132 HA -0.04 0.17 0.92 -0.75 4.34 4.63 1xsqA1 ARG 132 HB2 -0.03 0.05 -0.01 -0.04 1.90 1.88 1xsqA1 ARG 132 HB3 -0.03 -0.02 0.10 -0.04 1.80 1.81 1xsqA1 ARG 132 HG2 -0.04 -0.01 -0.02 -0.04 1.67 1.55 1xsqA1 ARG 132 HG3 -0.07 0.11 -0.22 -0.04 1.67 1.44 1xsqA1 ARG 132 HD2 -0.10 -0.17 -0.16 -0.04 3.22 2.74 1xsqA1 ARG 132 HD3 -0.03 0.05 0.01 -0.04 3.22 3.21 1xsqA1 VAL 133 H -0.01 0.08 0.12 -0.55 8.24 7.88 1xsqA1 VAL 133 HA 0.03 0.25 0.48 -0.75 4.13 4.14 1xsqA1 VAL 133 HB 0.01 -0.03 0.08 -0.04 2.12 2.14 1xsqA1 VAL 133 HG13 -0.02 -0.02 0.04 -0.04 0.97 0.94 1xsqA1 VAL 133 HG23 0.01 0.00 -0.26 -0.04 0.95 0.66 1xsqA1 THR 134 H 0.02 0.51 0.32 -0.55 8.28 8.58 1xsqA1 THR 134 HA -0.15 0.16 0.96 -0.75 4.39 4.60 1xsqA1 THR 134 HB -0.27 -0.06 0.06 -0.04 4.32 4.01 1xsqA1 THR 134 HG23 -0.80 0.01 -0.13 -0.04 1.22 0.26 1xsqA1 ASP 135 H -0.21 0.20 0.17 -0.55 8.40 8.01 1xsqA1 ASP 135 HA -0.04 0.13 0.75 -0.75 4.63 4.72 1xsqA1 ASP 135 HB2 -0.10 0.02 0.15 -0.04 2.71 2.74 1xsqA1 ASP 135 HB3 -0.04 0.00 -0.10 -0.04 2.70 2.52 1xsqA1 PHE 136 H 0.16 0.59 0.19 -0.55 8.34 8.72 1xsqA1 PHE 136 HA -0.06 0.23 0.88 -0.75 4.62 4.92 1xsqA1 PHE 136 HB2 0.03 -0.01 0.15 -0.04 3.15 3.27 1xsqA1 PHE 136 HB3 0.12 0.00 -0.12 -0.04 3.06 3.02 1xsqA1 PHE 136 HD2 -0.28 0.06 -0.21 -0.04 7.28 6.81 1xsqA1 PHE 136 HE2 -1.10 -0.01 -0.16 -0.04 7.38 6.06 1xsqA1 PHE 136 HZ -0.30 -0.02 -0.05 -0.04 7.32 6.91 1xsqA1 LEU 137 H 0.06 0.71 0.33 -0.55 8.37 8.92 1xsqA1 LEU 137 HA 0.06 0.08 0.65 -0.75 4.35 4.38 1xsqA1 LEU 137 HB2 0.02 0.01 0.15 -0.04 1.64 1.78 1xsqA1 LEU 137 HB3 0.04 -0.04 0.21 -0.04 1.64 1.81 1xsqA1 LEU 137 HG 0.01 0.02 -0.19 -0.04 1.64 1.45 1xsqA1 LEU 137 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 1xsqA1 LEU 137 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.79 1xsqA1 THR 138 H 0.05 0.83 0.47 -0.55 8.28 9.08 1xsqA1 THR 138 HA -0.10 0.42 1.11 -0.75 4.39 5.07 1xsqA1 THR 138 HB 0.03 -0.14 -0.02 -0.04 4.32 4.15 1xsqA1 THR 138 HG23 -0.28 0.01 -0.13 -0.04 1.22 0.78 1xsqA1 ILE 139 H -0.21 0.51 0.26 -0.55 8.25 8.25 1xsqA1 ILE 139 HA -0.06 0.35 1.07 -0.75 4.18 4.78 1xsqA1 ILE 139 HB -0.07 -0.09 0.14 -0.04 1.89 1.83 1xsqA1 ILE 139 HG12 -0.04 -0.01 -0.37 -0.04 1.49 1.02 1xsqA1 ILE 139 HG13 -0.02 -0.02 -0.14 -0.04 1.21 0.98 1xsqA1 ILE 139 HG23 -0.03 -0.00 -0.15 -0.04 0.93 0.70 1xsqA1 ILE 139 HD13 -0.02 0.09 -0.15 -0.04 0.88 0.76 1xsqA1 ASP 140 H -0.07 0.59 0.24 -0.55 8.40 8.62 1xsqA1 ASP 140 HA -0.08 0.20 0.52 -0.75 4.63 4.52 1xsqA1 ASP 140 HB2 -0.15 0.02 0.26 -0.04 2.71 2.80 1xsqA1 ASP 140 HB3 -0.18 0.03 0.02 -0.04 2.70 2.53 1xsqA1 ARG 141 H -0.09 0.27 0.15 -0.55 8.46 8.24 1xsqA1 ARG 141 HA -0.04 0.08 0.49 -0.75 4.34 4.12 1xsqA1 ARG 141 HB2 -0.05 -0.00 0.12 -0.04 1.90 1.92 1xsqA1 ARG 141 HB3 -0.07 0.09 0.03 -0.04 1.80 1.82 1xsqA1 ARG 141 HG2 -0.03 -0.02 -0.01 -0.04 1.67 1.58 1xsqA1 ARG 141 HG3 -0.02 -0.01 0.10 -0.04 1.67 1.69 1xsqA1 ARG 141 HD2 -0.02 0.09 0.05 -0.04 3.22 3.30 1xsqA1 ARG 141 HD3 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1xsqA1 GLY 142 H -0.08 -0.01 -0.38 -0.55 8.43 7.42 1xsqA1 GLY 142 HA2 -0.03 0.02 0.05 -0.51 4.01 3.54 1xsqA1 GLY 142 HA3 -0.02 0.14 0.27 -0.51 4.01 3.89 1xsqA1 ASP 145 HA 0.02 -0.07 0.21 -0.75 4.63 4.04 1xsqA1 ASP 145 HB2 0.01 -0.10 0.07 -0.04 2.71 2.65 1xsqA1 ASP 145 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 1xsqA1 ASN 146 H 0.02 0.05 0.09 -0.55 8.53 8.15 1xsqA1 ASN 146 HA 0.02 -0.04 0.33 -0.75 4.76 4.31 1xsqA1 ASN 146 HB2 0.02 0.27 0.01 -0.04 2.88 3.14 1xsqA1 ASN 146 HB3 0.02 -0.10 0.21 -0.04 2.79 2.88 1xsqA1 ASN 146 HD21 0.00 -0.02 -0.07 -0.04 7.03 6.90 1xsqA1 ASN 146 HD22 0.00 0.05 -0.08 -0.04 7.74 7.67 1xsqA1 CYS 147 H 0.04 0.08 -0.14 -0.55 8.50 7.92 1xsqA1 CYS 147 HA 0.06 0.28 1.02 -0.75 4.58 5.18 1xsqA1 CYS 147 HB2 0.17 0.13 -0.19 -0.04 2.97 3.05 1xsqA1 CYS 147 HB3 0.06 -0.07 -0.01 -0.04 2.97 2.91 1xsqA1 ASP 148 H -0.10 0.44 0.27 -0.55 8.40 8.46 1xsqA1 ASP 148 HA 0.04 0.04 0.63 -0.75 4.63 4.59 1xsqA1 ASP 148 HB2 -0.26 0.01 0.09 -0.04 2.71 2.50 1xsqA1 ASP 148 HB3 0.11 0.04 -0.02 -0.04 2.70 2.79 1xsqA1 VAL 149 H 0.12 0.19 0.22 -0.55 8.24 8.22 1xsqA1 VAL 149 HA 0.22 0.33 1.10 -0.75 4.13 5.03 1xsqA1 VAL 149 HB 0.06 -0.07 0.11 -0.04 2.12 2.18 1xsqA1 VAL 149 HG13 0.02 0.00 -0.14 -0.04 0.97 0.82 1xsqA1 VAL 149 HG23 0.02 0.03 -0.24 -0.04 0.95 0.72 1xsqA1 GLU 150 H 0.09 0.61 0.31 -0.55 8.60 9.06 1xsqA1 GLU 150 HA -0.02 0.13 1.01 -0.75 4.29 4.66 1xsqA1 GLU 150 HB2 -0.81 -0.00 0.04 -0.04 2.09 1.28 1xsqA1 GLU 150 HB3 -0.32 0.08 0.06 -0.04 1.99 1.77 1xsqA1 GLU 150 HG2 0.26 -0.07 -0.36 -0.04 2.34 2.13 1xsqA1 GLU 150 HG3 -0.07 0.06 -0.01 -0.04 2.34 2.27 1xsqA1 SER 151 H -0.06 0.08 0.20 -0.55 8.46 8.13 1xsqA1 SER 151 HA -0.02 0.20 0.80 -0.75 4.49 4.72 1xsqA1 SER 151 HB2 0.00 0.11 0.13 -0.04 3.95 4.14 1xsqA1 SER 151 HB3 0.00 -0.04 0.13 -0.04 3.93 3.99 1xsqA1 ILE 152 H -0.01 0.59 0.11 -0.55 8.25 8.39 1xsqA1 ILE 152 HA -0.09 0.14 0.71 -0.75 4.18 4.19 1xsqA1 ILE 152 HB -0.08 0.05 -0.04 -0.04 1.89 1.78 1xsqA1 ILE 152 HG12 -0.03 -0.12 -0.57 -0.04 1.49 0.72 1xsqA1 ILE 152 HG13 -0.01 0.13 -0.47 -0.04 1.21 0.82 1xsqA1 ILE 152 HG23 -0.19 -0.00 -0.33 -0.04 0.93 0.37 1xsqA1 ILE 152 HD13 -0.03 -0.01 -0.29 -0.04 0.88 0.50 1xsqA1 PRO 153 HA -0.02 -0.02 0.45 -0.51 4.44 4.35 1xsqA1 PRO 153 HB2 -0.03 0.06 -0.03 -0.04 2.28 2.24 1xsqA1 PRO 153 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1xsqA1 PRO 153 HG2 -0.04 0.02 0.05 -0.04 2.03 2.02 1xsqA1 PRO 153 HG3 -0.03 0.01 0.04 -0.04 2.03 2.01 1xsqA1 PRO 153 HD2 -0.05 0.10 0.13 -0.04 3.68 3.81 1xsqA1 PRO 153 HD3 -0.06 0.12 0.15 -0.04 3.65 3.82 1xsqA1 GLU 154 H -0.00 0.02 0.18 -0.55 8.60 8.25 1xsqA1 GLU 154 HA 0.04 0.19 0.50 -0.75 4.29 4.27 1xsqA1 GLU 154 HB2 0.00 -0.05 0.17 -0.04 2.09 2.17 1xsqA1 GLU 154 HB3 -0.00 -0.04 0.11 -0.04 1.99 2.02 1xsqA1 GLU 154 HG2 0.02 0.03 -0.17 -0.04 2.34 2.17 1xsqA1 GLU 154 HG3 0.06 0.03 -0.04 -0.04 2.34 2.35 1xsqA1 GLN 155 H 0.00 0.56 0.37 -0.55 8.47 8.86 1xsqA1 GLN 155 HA -0.03 0.18 0.82 -0.75 4.36 4.57 1xsqA1 GLN 155 HB2 -0.05 -0.11 0.05 -0.04 2.15 2.01 1xsqA1 GLN 155 HB3 -0.06 -0.04 -0.09 -0.04 2.02 1.79 1xsqA1 GLN 155 HG2 -0.03 0.48 -0.15 -0.04 2.40 2.66 1xsqA1 GLN 155 HG3 -0.04 -0.09 -0.13 -0.04 2.39 2.09 1xsqA1 GLN 155 HE21 -0.04 -0.03 -0.10 -0.04 6.97 6.76 1xsqA1 GLN 155 HE22 -0.04 0.03 -0.14 -0.04 7.69 7.51 1xsqA1 GLU 156 H -0.03 0.26 0.10 -0.55 8.60 8.38 1xsqA1 GLU 156 HA -0.01 0.20 0.98 -0.75 4.29 4.71 1xsqA1 GLU 156 HB2 -0.02 -0.02 0.15 -0.04 2.09 2.16 1xsqA1 GLU 156 HB3 0.00 0.04 -0.01 -0.04 1.99 1.98 1xsqA1 GLU 156 HG2 -0.00 0.02 -0.19 -0.04 2.34 2.12 1xsqA1 GLU 156 HG3 -0.01 0.03 -0.14 -0.04 2.34 2.18 1xsqA1 LEU 157 H -0.02 0.44 0.21 -0.55 8.37 8.46 1xsqA1 LEU 157 HA -0.15 0.25 0.54 -0.75 4.35 4.23 1xsqA1 LEU 157 HB2 0.13 -0.03 0.14 -0.04 1.64 1.84 1xsqA1 LEU 157 HB3 -0.21 -0.02 -0.05 -0.04 1.64 1.32 1xsqA1 LEU 157 HG -0.11 0.02 -0.09 -0.04 1.64 1.43 1xsqA1 LEU 157 HD13 -0.09 -0.03 -0.17 -0.04 0.93 0.60 1xsqA1 LEU 157 HD23 0.06 -0.02 -0.12 -0.04 0.89 0.77 1xsqA1 CYS 158 H -0.25 0.58 0.32 -0.55 8.50 8.59 1xsqA1 CYS 158 HA 0.07 0.11 0.95 -0.75 4.58 4.95 1xsqA1 CYS 158 HB2 -0.09 -0.05 -0.01 -0.04 2.97 2.78 1xsqA1 CYS 158 HB3 -0.01 0.03 0.01 -0.04 2.97 2.95 1xsqA1 PHE 159 H 0.31 0.12 0.11 -0.55 8.34 8.32 1xsqA1 PHE 159 HA -0.03 0.29 0.96 -0.75 4.62 5.09 1xsqA1 PHE 159 HB2 0.14 0.01 0.03 -0.04 3.15 3.29 1xsqA1 PHE 159 HB3 0.05 -0.14 0.16 -0.04 3.06 3.09 1xsqA1 PHE 159 HD2 -0.08 0.02 -0.10 -0.04 7.28 7.07 1xsqA1 PHE 159 HE2 -0.30 0.02 -0.14 -0.04 7.38 6.91 1xsqA1 PHE 159 HZ -0.08 0.01 -0.12 -0.04 7.32 7.09 1xsqA1 ALA 160 H 0.26 0.17 0.05 -0.55 8.40 8.33 1xsqA1 ALA 160 HA 0.07 0.18 0.34 -0.75 4.34 4.18 1xsqA1 ALA 160 HB3 0.09 0.02 0.08 -0.04 1.41 1.56