============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. PHE 6 1.000 11.378 10.950 48.479 -99.200 -91.000 TRP 14 1.040 5.088 6.543 31.608 -99.200 -91.000 TRP6 14 1.020 2.922 7.094 32.351 -99.200 -91.000 PHE 15 1.000 11.655 5.914 35.522 -99.200 -91.000 TYR 19 0.840 18.873 -0.483 38.355 -99.200 -91.000 HIS 22 0.900 29.907 -0.751 36.873 -99.200 -91.000 TYR 29 0.840 18.583 4.650 37.688 -99.200 -91.000 TRP 40 1.040 10.846 -2.296 19.500 -99.200 -91.000 TRP6 40 1.020 13.099 -2.032 18.863 -99.200 -91.000 HIS 46 0.900 22.500 12.077 28.096 -99.200 -91.000 PHE 48 1.000 21.211 3.629 27.018 -99.200 -91.000 TYR 51 0.840 30.973 2.809 30.099 -99.200 -91.000 TYR 57 0.840 23.680 -0.432 28.863 -99.200 -91.000 TYR 60 0.840 15.515 -4.727 37.948 -99.200 -91.000 PHE 76 1.000 11.320 -7.002 30.583 -99.200 -91.000 HIS 84 0.900 19.419 9.997 14.778 -99.200 -91.000 TYR 87 0.840 24.947 11.593 21.375 -99.200 -91.000 HIS 94 0.900 24.731 15.607 25.570 -99.200 -91.000 HIS 95 0.900 23.729 19.103 18.577 -99.200 -91.000 TYR 126 0.840 4.601 18.101 10.287 -99.200 -91.000 PHE 131 1.000 3.997 30.610 24.345 -99.200 -91.000 PHE 140 1.000 14.218 4.841 41.069 -99.200 -91.000 TYR 148 0.840 28.289 10.765 48.171 -99.200 -91.000 TYR 150 0.840 22.017 8.804 40.484 -99.200 -91.000 HIS 164 0.900 14.023 27.736 18.662 -99.200 -91.000 HIS 171 0.900 21.098 37.737 30.636 -99.200 -91.000 TYR 172 0.840 15.398 31.965 29.990 -99.200 -91.000 TYR 173 0.840 19.921 26.355 28.288 -99.200 -91.000 TRP 189 1.040 14.025 30.425 37.628 -99.200 -91.000 TRP6 189 1.020 14.233 29.512 35.456 -99.200 -91.000 TRP 218 1.040 20.670 19.774 25.936 -99.200 -91.000 TRP6 218 1.020 21.067 22.095 26.133 -99.200 -91.000 TYR 231 0.840 12.765 17.985 29.679 -99.200 -91.000 HIS 236 0.900 13.165 16.309 13.508 -99.200 -91.000 PHE 237 1.000 14.905 13.236 16.664 -99.200 -91.000 TRP 240 1.040 16.314 7.246 14.139 -99.200 -91.000 TRP6 240 1.020 16.181 6.436 16.359 -99.200 -91.000 HIS 244 0.900 16.477 3.438 13.088 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqaA1 ILE 1 HA -0.00 -0.13 0.09 -0.75 4.18 3.38 1sqaA1 ILE 1 HB -0.10 0.01 -0.16 -0.04 1.89 1.60 1sqaA1 ILE 1 HG12 -0.00 -0.00 -0.15 -0.04 1.49 1.29 1sqaA1 ILE 1 HG13 -0.03 -0.10 -0.19 -0.04 1.21 0.85 1sqaA1 ILE 1 HG23 -0.09 0.01 -0.45 -0.04 0.93 0.37 1sqaA1 ILE 1 HD13 -0.06 -0.04 -0.43 -0.04 0.88 0.31 1sqaA1 ILE 2 H 0.01 0.17 -0.04 -0.55 8.25 7.84 1sqaA1 ILE 2 HA -0.01 0.22 0.80 -0.75 4.18 4.44 1sqaA1 ILE 2 HB 0.03 -0.22 -0.12 -0.04 1.89 1.53 1sqaA1 ILE 2 HG12 0.04 0.06 -0.26 -0.04 1.49 1.28 1sqaA1 ILE 2 HG13 0.05 -0.09 -0.35 -0.04 1.21 0.78 1sqaA1 ILE 2 HG23 0.02 0.06 -0.07 -0.04 0.93 0.90 1sqaA1 ILE 2 HD13 0.04 0.01 -0.50 -0.04 0.88 0.38 1sqaA1 GLY 3 H -0.04 0.14 0.21 -0.55 8.43 8.20 1sqaA1 GLY 3 HA2 -0.07 -0.00 0.35 -0.51 4.01 3.78 1sqaA1 GLY 3 HA3 -0.04 -0.01 0.66 -0.51 4.01 4.11 1sqaA1 GLY 4 H -0.06 -0.01 0.19 -0.55 8.43 8.00 1sqaA1 GLY 4 HA2 -0.08 -0.13 0.42 -0.51 4.01 3.72 1sqaA1 GLY 4 HA3 -0.11 0.28 0.69 -0.51 4.01 4.36 1sqaA1 GLU 5 H -0.17 0.61 0.37 -0.55 8.60 8.87 1sqaA1 GLU 5 HA -0.19 0.06 0.86 -0.75 4.29 4.27 1sqaA1 GLU 5 HB2 -0.04 0.04 0.06 -0.04 2.09 2.11 1sqaA1 GLU 5 HB3 -0.06 -0.05 -0.19 -0.04 1.99 1.65 1sqaA1 GLU 5 HG2 -0.07 -0.01 0.02 -0.04 2.34 2.23 1sqaA1 GLU 5 HG3 -0.06 0.12 -0.14 -0.04 2.34 2.22 1sqaA1 PHE 6 H -0.07 0.03 0.18 -0.55 8.34 7.92 1sqaA1 PHE 6 HA -0.09 0.28 0.83 -0.75 4.62 4.89 1sqaA1 PHE 6 HB2 -0.04 -0.11 0.12 -0.04 3.15 3.09 1sqaA1 PHE 6 HB3 -0.05 0.09 0.18 -0.04 3.06 3.23 1sqaA1 PHE 6 HD2 -0.04 0.14 -0.05 -0.04 7.28 7.29 1sqaA1 PHE 6 HE2 -0.02 -0.01 0.01 -0.04 7.38 7.33 1sqaA1 PHE 6 HZ -0.01 -0.04 0.01 -0.04 7.32 7.24 1sqaA1 THR 7 H 0.07 0.70 0.26 -0.55 8.28 8.76 1sqaA1 THR 7 HA -0.00 0.06 0.45 -0.75 4.39 4.15 1sqaA1 THR 7 HB -0.06 0.14 -0.28 -0.04 4.32 4.07 1sqaA1 THR 7 HG23 -0.15 0.02 -0.44 -0.04 1.22 0.61 1sqaA1 THR 8 H -0.06 0.23 0.16 -0.55 8.28 8.06 1sqaA1 THR 8 HA -0.04 0.22 0.85 -0.75 4.39 4.67 1sqaA1 THR 8 HB -0.01 -0.07 0.11 -0.04 4.32 4.31 1sqaA1 THR 8 HG23 -0.01 0.03 -0.23 -0.04 1.22 0.97 1sqaA1 ILE 9 H -0.01 0.15 0.06 -0.55 8.25 7.90 1sqaA1 ILE 9 HA -0.09 0.15 0.07 -0.75 4.18 3.55 1sqaA1 ILE 9 HB 0.05 -0.01 -0.40 -0.04 1.89 1.49 1sqaA1 ILE 9 HG12 0.10 -0.22 -0.02 -0.04 1.49 1.31 1sqaA1 ILE 9 HG13 -0.01 0.10 -0.02 -0.04 1.21 1.24 1sqaA1 ILE 9 HG23 0.02 0.01 -0.23 -0.04 0.93 0.68 1sqaA1 ILE 9 HD13 0.08 0.05 0.03 -0.04 0.88 1.00 1sqaA1 GLU 10 H -0.04 0.02 -0.27 -0.55 8.60 7.76 1sqaA1 GLU 10 HA -0.05 0.16 0.32 -0.75 4.29 3.97 1sqaA1 GLU 10 HB2 -0.02 0.08 0.06 -0.04 2.09 2.17 1sqaA1 GLU 10 HB3 -0.01 -0.05 0.04 -0.04 1.99 1.92 1sqaA1 GLU 10 HG2 -0.02 -0.11 -0.06 -0.04 2.34 2.11 1sqaA1 GLU 10 HG3 -0.03 0.07 -0.21 -0.04 2.34 2.13 1sqaA1 ASN 11 H -0.09 0.25 -0.35 -0.55 8.53 7.79 1sqaA1 ASN 11 HA -0.08 0.11 0.61 -0.75 4.76 4.65 1sqaA1 ASN 11 HB2 -0.09 0.03 0.05 -0.04 2.88 2.83 1sqaA1 ASN 11 HB3 -0.06 -0.00 0.09 -0.04 2.79 2.78 1sqaA1 ASN 11 HD21 -0.03 -0.01 -0.05 -0.04 7.03 6.91 1sqaA1 ASN 11 HD22 -0.04 -0.06 0.04 -0.04 7.74 7.63 1sqaA1 GLN 12 H -0.24 0.32 -0.36 -0.55 8.47 7.64 1sqaA1 GLN 12 HA -0.94 0.19 0.65 -0.75 4.36 3.51 1sqaA1 GLN 12 HB2 -0.32 -0.03 -0.00 -0.04 2.15 1.76 1sqaA1 GLN 12 HB3 -0.48 -0.10 0.19 -0.04 2.02 1.58 1sqaA1 GLN 12 HG2 -0.13 -0.05 -0.03 -0.04 2.40 2.15 1sqaA1 GLN 12 HG3 -0.23 0.07 0.08 -0.04 2.39 2.27 1sqaA1 GLN 12 HE21 -0.06 -0.07 -0.10 -0.04 6.97 6.70 1sqaA1 GLN 12 HE22 0.01 -0.04 -0.06 -0.04 7.69 7.56 1sqaA1 PRO 13 HA -0.18 0.21 0.31 -0.51 4.44 4.27 1sqaA1 PRO 13 HB2 0.01 -0.13 -0.28 -0.04 2.28 1.85 1sqaA1 PRO 13 HB3 -0.06 0.05 -0.13 -0.04 2.02 1.84 1sqaA1 PRO 13 HG2 0.01 -0.02 -0.07 -0.04 2.03 1.90 1sqaA1 PRO 13 HG3 -0.02 0.09 -0.03 -0.04 2.03 2.03 1sqaA1 PRO 13 HD2 -0.66 0.10 -0.16 -0.04 3.68 2.92 1sqaA1 PRO 13 HD3 -0.26 0.31 -0.24 -0.04 3.65 3.42 1sqaA1 TRP 14 H -1.03 0.08 -0.34 -0.55 7.97 6.12 1sqaA1 TRP 14 HA 0.07 0.30 0.88 -0.75 4.62 5.11 1sqaA1 TRP 14 HB2 0.06 -0.12 0.15 -0.04 3.23 3.28 1sqaA1 TRP 14 HB3 0.06 0.12 -0.29 -0.04 3.23 3.08 1sqaA1 TRP 14 HD1 0.12 -0.02 -0.22 -0.04 7.22 7.06 1sqaA1 TRP 14 HE1 0.10 -0.01 -0.08 -0.04 10.20 10.17 1sqaA1 TRP 14 HE3 0.05 0.10 -0.19 -0.04 7.59 7.50 1sqaA1 TRP 14 HZ2 0.03 -0.01 -0.05 -0.04 7.44 7.37 1sqaA1 TRP 14 HZ3 0.03 0.01 -0.05 -0.04 7.13 7.08 1sqaA1 TRP 14 HH2 0.02 0.00 -0.02 -0.04 7.19 7.15 1sqaA1 PHE 15 H -0.18 0.51 -0.02 -0.55 8.34 8.09 1sqaA1 PHE 15 HA 0.14 0.18 0.83 -0.75 4.62 5.02 1sqaA1 PHE 15 HB2 -0.15 -0.07 0.13 -0.04 3.15 3.03 1sqaA1 PHE 15 HB3 -0.13 0.07 0.19 -0.04 3.06 3.15 1sqaA1 PHE 15 HD2 0.10 -0.02 -0.02 -0.04 7.28 7.30 1sqaA1 PHE 15 HE2 0.25 -0.02 0.02 -0.04 7.38 7.58 1sqaA1 PHE 15 HZ 0.26 -0.10 0.08 -0.04 7.32 7.52 1sqaA1 ALA 16 H -0.48 0.57 0.25 -0.55 8.40 8.20 1sqaA1 ALA 16 HA -0.05 0.32 1.09 -0.75 4.34 4.94 1sqaA1 ALA 16 HB3 -0.06 -0.03 -0.14 -0.04 1.41 1.13 1sqaA1 ALA 17 H 0.15 0.58 0.26 -0.55 8.40 8.84 1sqaA1 ALA 17 HA 0.21 0.15 0.82 -0.75 4.34 4.76 1sqaA1 ALA 17 HB3 0.46 -0.01 0.04 -0.04 1.41 1.86 1sqaA1 ILE 18 H -0.23 0.66 0.32 -0.55 8.25 8.45 1sqaA1 ILE 18 HA 0.17 0.30 1.10 -0.75 4.18 4.99 1sqaA1 ILE 18 HB -0.01 -0.04 0.12 -0.04 1.89 1.92 1sqaA1 ILE 18 HG12 0.03 -0.02 -0.33 -0.04 1.49 1.12 1sqaA1 ILE 18 HG13 -0.04 0.03 -0.43 -0.04 1.21 0.73 1sqaA1 ILE 18 HG23 0.22 0.02 -0.07 -0.04 0.93 1.05 1sqaA1 ILE 18 HD13 0.06 -0.01 -0.29 -0.04 0.88 0.61 1sqaA1 TYR 19 H 0.43 0.48 0.30 -0.55 8.29 8.95 1sqaA1 TYR 19 HA 0.02 0.17 1.25 -0.75 4.56 5.25 1sqaA1 TYR 19 HB2 0.16 -0.05 -0.04 -0.04 3.06 3.09 1sqaA1 TYR 19 HB3 0.12 0.02 -0.03 -0.04 2.98 3.05 1sqaA1 TYR 19 HD2 0.25 0.02 -0.33 -0.04 7.15 7.06 1sqaA1 TYR 19 HE2 0.11 0.00 -0.10 -0.04 6.85 6.83 1sqaA1 ARG 20 H 0.18 0.53 0.27 -0.55 8.46 8.89 1sqaA1 ARG 20 HA -0.15 0.24 0.88 -0.75 4.34 4.55 1sqaA1 ARG 20 HB2 -0.19 -0.01 -0.22 -0.04 1.90 1.44 1sqaA1 ARG 20 HB3 -0.15 -0.02 0.05 -0.04 1.80 1.63 1sqaA1 ARG 20 HG2 -0.55 0.06 -0.17 -0.04 1.67 0.97 1sqaA1 ARG 20 HG3 -0.57 0.00 -0.00 -0.04 1.67 1.06 1sqaA1 ARG 20 HD2 -0.52 -0.03 0.01 -0.04 3.22 2.64 1sqaA1 ARG 20 HD3 -0.40 0.02 -0.03 -0.04 3.22 2.76 1sqaA1 ARG 21 H -0.12 0.66 0.29 -0.55 8.46 8.73 1sqaA1 ARG 21 HA 0.09 0.12 0.74 -0.75 4.34 4.54 1sqaA1 ARG 21 HB2 0.01 -0.02 0.01 -0.04 1.90 1.86 1sqaA1 ARG 21 HB3 -0.00 -0.03 0.04 -0.04 1.80 1.77 1sqaA1 ARG 21 HG2 -0.10 0.26 0.29 -0.04 1.67 2.07 1sqaA1 ARG 21 HG3 -0.06 -0.10 -0.16 -0.04 1.67 1.31 1sqaA1 ARG 21 HD2 -0.04 0.19 0.02 -0.04 3.22 3.35 1sqaA1 ARG 21 HD3 -0.03 -0.11 -0.07 -0.04 3.22 2.97 1sqaA1 HIS 22 H 0.19 0.67 0.24 -0.55 8.41 8.96 1sqaA1 HIS 22 HA -0.07 0.17 0.93 -0.75 4.63 4.90 1sqaA1 HIS 22 HB2 -0.02 -0.02 -0.02 -0.04 3.26 3.16 1sqaA1 HIS 22 HB3 -0.03 -0.03 0.06 -0.04 3.20 3.16 1sqaA1 HIS 22 HD2 -0.03 0.22 0.02 -0.04 6.97 7.14 1sqaA1 HIS 22 HE1 -0.08 -0.01 -0.06 -0.04 7.75 7.55 1sqaA1 ARG 23 H 0.05 0.13 0.13 -0.55 8.46 8.21 1sqaA1 ARG 23 HA 0.02 0.04 0.48 -0.75 4.34 4.13 1sqaA1 ARG 23 HB2 0.04 0.02 0.08 -0.04 1.90 2.00 1sqaA1 ARG 23 HB3 0.03 0.00 0.09 -0.04 1.80 1.87 1sqaA1 ARG 23 HG2 0.02 0.02 0.06 -0.04 1.67 1.73 1sqaA1 ARG 23 HG3 0.02 -0.01 0.14 -0.04 1.67 1.77 1sqaA1 ARG 23 HD2 0.03 -0.00 0.03 -0.04 3.22 3.23 1sqaA1 ARG 23 HD3 0.04 0.03 0.04 -0.04 3.22 3.28 1sqaA1 GLY 25 H 0.02 0.14 0.21 -0.55 8.43 8.25 1sqaA1 GLY 25 HA2 0.01 0.00 0.37 -0.51 4.01 3.89 1sqaA1 GLY 25 HA3 0.02 0.16 0.57 -0.51 4.01 4.25 1sqaA1 GLY 27 H 0.03 0.44 -0.21 -0.55 8.43 8.14 1sqaA1 GLY 27 HA2 0.02 0.00 0.26 -0.51 4.01 3.78 1sqaA1 GLY 27 HA3 0.01 0.12 0.33 -0.51 4.01 3.96 1sqaA1 SER 28 H 0.02 0.14 -0.18 -0.55 8.46 7.90 1sqaA1 SER 28 HA 0.01 0.19 0.85 -0.75 4.49 4.78 1sqaA1 SER 28 HB2 -0.06 0.03 -0.03 -0.04 3.95 3.85 1sqaA1 SER 28 HB3 -0.04 0.00 -0.01 -0.04 3.93 3.85 1sqaA1 VAL 29 H 0.03 0.24 0.21 -0.55 8.24 8.18 1sqaA1 VAL 29 HA 0.19 0.36 0.88 -0.75 4.13 4.81 1sqaA1 VAL 29 HB 0.04 -0.03 0.09 -0.04 2.12 2.19 1sqaA1 VAL 29 HG13 0.13 0.00 -0.21 -0.04 0.97 0.84 1sqaA1 VAL 29 HG23 0.05 0.02 -0.24 -0.04 0.95 0.74 1sqaA1 THR 30 H 0.26 0.62 0.34 -0.55 8.28 8.95 1sqaA1 THR 30 HA 0.23 0.14 0.75 -0.75 4.39 4.75 1sqaA1 THR 30 HB 0.15 0.00 0.12 -0.04 4.32 4.55 1sqaA1 THR 30 HG23 -0.05 0.02 -0.23 -0.04 1.22 0.91 1sqaA1 TYR 31 H 0.33 0.11 0.14 -0.55 8.29 8.32 1sqaA1 TYR 31 HA -0.39 0.03 0.33 -0.75 4.56 3.77 1sqaA1 TYR 31 HB2 -0.08 -0.03 0.08 -0.04 3.06 2.99 1sqaA1 TYR 31 HB3 0.12 0.01 0.08 -0.04 2.98 3.15 1sqaA1 TYR 31 HD2 -0.89 -0.02 -0.20 -0.04 7.15 6.00 1sqaA1 TYR 31 HE2 -0.16 0.06 -0.09 -0.04 6.85 6.62 1sqaA1 VAL 32 H -0.74 0.63 0.41 -0.55 8.24 7.99 1sqaA1 VAL 32 HA -0.06 0.09 0.81 -0.75 4.13 4.21 1sqaA1 VAL 32 HB -0.09 0.06 0.17 -0.04 2.12 2.22 1sqaA1 VAL 32 HG13 -0.08 -0.02 -0.05 -0.04 0.97 0.77 1sqaA1 VAL 32 HG23 0.07 -0.02 -0.12 -0.04 0.95 0.84 1sqaA1 CYS 34 H -0.52 0.40 0.38 -0.55 8.50 8.21 1sqaA1 CYS 34 HA -0.13 0.12 0.69 -0.75 4.58 4.51 1sqaA1 CYS 34 HB2 -0.25 -0.07 -0.05 -0.04 2.97 2.56 1sqaA1 CYS 34 HB3 -0.15 0.21 0.04 -0.04 2.97 3.04 1sqaA1 GLY 36 H 0.07 0.45 0.19 -0.55 8.43 8.59 1sqaA1 GLY 36 HA2 -0.09 0.23 1.03 -0.51 4.01 4.67 1sqaA1 GLY 36 HA3 0.16 -0.01 0.47 -0.51 4.01 4.13 1sqaA1 GLY 37 H -0.44 0.40 0.43 -0.55 8.43 8.28 1sqaA1 GLY 37 HA2 0.02 0.39 0.70 -0.51 4.01 4.62 1sqaA1 GLY 37 HA3 -0.04 -0.07 0.30 -0.51 4.01 3.69 1sqaA1 SER 38 H 0.06 0.51 0.39 -0.55 8.46 8.88 1sqaA1 SER 38 HA 0.22 0.37 0.88 -0.75 4.49 5.20 1sqaA1 SER 38 HB2 0.10 -0.06 0.11 -0.04 3.95 4.07 1sqaA1 SER 38 HB3 0.16 0.01 0.02 -0.04 3.93 4.08 1sqaA1 LEU 39 H 0.20 0.62 0.30 -0.55 8.37 8.95 1sqaA1 LEU 39 HA 0.06 0.13 0.78 -0.75 4.35 4.57 1sqaA1 LEU 39 HB2 0.08 0.01 0.07 -0.04 1.64 1.76 1sqaA1 LEU 39 HB3 0.18 0.14 0.26 -0.04 1.64 2.18 1sqaA1 LEU 39 HG 0.07 -0.10 -0.33 -0.04 1.64 1.24 1sqaA1 LEU 39 HD13 -0.03 0.03 -0.03 -0.04 0.93 0.86 1sqaA1 LEU 39 HD23 0.06 -0.01 -0.30 -0.04 0.89 0.60 1sqaA1 MET 41 H 0.10 0.52 0.44 -0.55 8.47 8.97 1sqaA1 MET 41 HA 0.05 0.16 0.55 -0.75 4.52 4.52 1sqaA1 MET 41 HB2 0.12 0.08 0.02 -0.04 2.15 2.33 1sqaA1 MET 41 HB3 0.04 -0.06 -0.14 -0.04 2.03 1.83 1sqaA1 MET 41 HG2 0.07 0.03 -0.06 -0.04 2.63 2.63 1sqaA1 MET 41 HG3 0.06 -0.05 -0.05 -0.04 2.56 2.48 1sqaA1 MET 41 HE3 0.02 -0.02 -0.06 -0.04 2.10 2.00 1sqaA1 SER 43 H 0.12 0.43 0.30 -0.55 8.46 8.76 1sqaA1 SER 43 HA 0.07 0.15 0.25 -0.75 4.49 4.21 1sqaA1 SER 43 HB2 0.13 0.01 0.18 -0.04 3.95 4.23 1sqaA1 SER 43 HB3 0.09 0.15 0.13 -0.04 3.93 4.25 1sqaA1 PRO 44 HA 0.01 0.10 0.55 -0.51 4.44 4.59 1sqaA1 PRO 44 HB2 0.03 -0.02 0.10 -0.04 2.28 2.35 1sqaA1 PRO 44 HB3 0.03 0.28 0.12 -0.04 2.02 2.41 1sqaA1 PRO 44 HG2 0.04 0.06 0.08 -0.04 2.03 2.16 1sqaA1 PRO 44 HG3 0.04 0.05 0.02 -0.04 2.03 2.10 1sqaA1 PRO 44 HD2 0.06 0.09 0.20 -0.04 3.68 3.99 1sqaA1 PRO 44 HD3 0.06 0.13 0.15 -0.04 3.65 3.95 1sqaA1 CYS 46 H 0.05 0.10 -0.18 -0.55 8.50 7.92 1sqaA1 CYS 46 HA -0.20 0.25 1.11 -0.75 4.58 4.98 1sqaA1 CYS 46 HB2 -0.36 -0.00 0.02 -0.04 2.97 2.60 1sqaA1 CYS 46 HB3 -0.38 0.11 0.22 -0.04 2.97 2.88 1sqaA1 TRP 48 H 0.12 0.29 -0.21 -0.55 7.97 7.63 1sqaA1 TRP 48 HA -0.08 0.37 1.20 -0.75 4.62 5.36 1sqaA1 TRP 48 HB2 -0.04 -0.11 0.04 -0.04 3.23 3.08 1sqaA1 TRP 48 HB3 -0.04 0.06 -0.07 -0.04 3.23 3.13 1sqaA1 TRP 48 HD1 -0.04 -0.12 -0.12 -0.04 7.22 6.90 1sqaA1 TRP 48 HE1 -0.04 -0.01 -0.04 -0.04 10.20 10.06 1sqaA1 TRP 48 HE3 -0.06 -0.02 -0.23 -0.04 7.59 7.24 1sqaA1 TRP 48 HZ2 -0.06 -0.00 0.00 -0.04 7.44 7.34 1sqaA1 TRP 48 HZ3 -0.07 -0.04 -0.24 -0.04 7.13 6.74 1sqaA1 TRP 48 HH2 -0.06 0.02 -0.02 -0.04 7.19 7.09 1sqaA1 VAL 49 H 0.05 0.61 0.30 -0.55 8.24 8.65 1sqaA1 VAL 49 HA 0.06 0.24 1.04 -0.75 4.13 4.71 1sqaA1 VAL 49 HB -0.05 0.00 0.04 -0.04 2.12 2.07 1sqaA1 VAL 49 HG13 -0.00 -0.01 -0.26 -0.04 0.97 0.66 1sqaA1 VAL 49 HG23 -0.08 -0.01 -0.21 -0.04 0.95 0.60 1sqaA1 ILE 50 H 0.08 0.67 0.39 -0.55 8.25 8.83 1sqaA1 ILE 50 HA 0.11 0.26 0.99 -0.75 4.18 4.78 1sqaA1 ILE 50 HB 0.09 -0.06 -0.03 -0.04 1.89 1.85 1sqaA1 ILE 50 HG12 0.11 0.05 0.14 -0.04 1.49 1.74 1sqaA1 ILE 50 HG13 0.17 0.04 0.03 -0.04 1.21 1.41 1sqaA1 ILE 50 HG23 0.07 0.01 0.01 -0.04 0.93 0.99 1sqaA1 ILE 50 HD13 0.13 -0.03 -0.05 -0.04 0.88 0.89 1sqaA1 SER 51 H 0.10 0.44 0.27 -0.55 8.46 8.72 1sqaA1 SER 51 HA 0.06 0.40 0.71 -0.75 4.49 4.91 1sqaA1 SER 51 HB2 0.10 0.04 -0.12 -0.04 3.95 3.93 1sqaA1 SER 51 HB3 0.26 -0.06 -0.12 -0.04 3.93 3.97 1sqaA1 ALA 52 H -0.02 0.27 0.11 -0.55 8.40 8.23 1sqaA1 ALA 52 HA -0.04 0.20 0.55 -0.75 4.34 4.30 1sqaA1 ALA 52 HB3 -0.18 0.01 0.04 -0.04 1.41 1.23 1sqaA1 THR 53 H -0.09 0.12 -0.31 -0.55 8.28 7.45 1sqaA1 THR 53 HA 0.03 0.10 0.34 -0.75 4.39 4.11 1sqaA1 THR 53 HB -0.24 -0.05 0.25 -0.04 4.32 4.24 1sqaA1 THR 53 HG23 -0.56 0.03 0.04 -0.04 1.22 0.69 1sqaA1 HIS 54 H -0.12 0.07 -0.30 -0.55 8.41 7.52 1sqaA1 HIS 54 HA -0.23 0.02 0.07 -0.75 4.63 3.73 1sqaA1 HIS 54 HB2 0.33 0.05 0.04 -0.04 3.26 3.65 1sqaA1 HIS 54 HB3 0.31 -0.06 0.05 -0.04 3.20 3.45 1sqaA1 HIS 54 HD2 -0.02 0.01 -0.30 -0.04 6.97 6.62 1sqaA1 HIS 54 HE1 -0.08 0.16 0.17 -0.04 7.75 7.95 1sqaA1 CYS 55 H -0.57 0.34 -0.52 -0.55 8.50 7.20 1sqaA1 CYS 55 HA -0.31 0.08 0.25 -0.75 4.58 3.85 1sqaA1 CYS 55 HB2 -1.58 0.10 -0.04 -0.04 2.97 1.41 1sqaA1 CYS 55 HB3 -0.84 0.02 -0.04 -0.04 2.97 2.06 1sqaA1 PHE 56 H -0.31 0.44 -0.14 -0.55 8.34 7.77 1sqaA1 PHE 56 HA 0.14 0.26 0.82 -0.75 4.62 5.08 1sqaA1 PHE 56 HB2 -0.10 -0.02 -0.11 -0.04 3.15 2.87 1sqaA1 PHE 56 HB3 -0.13 0.05 -0.06 -0.04 3.06 2.87 1sqaA1 PHE 56 HD2 -0.54 0.02 -0.16 -0.04 7.28 6.56 1sqaA1 PHE 56 HE2 -0.24 -0.05 -0.20 -0.04 7.38 6.85 1sqaA1 PHE 56 HZ -0.17 0.04 -0.17 -0.04 7.32 6.98 1sqaA1 ILE 57 H -0.05 0.28 -0.02 -0.55 8.25 7.91 1sqaA1 ILE 57 HA 0.04 0.02 0.11 -0.75 4.18 3.59 1sqaA1 ILE 57 HB -0.21 -0.00 -0.04 -0.04 1.89 1.59 1sqaA1 ILE 57 HG12 0.15 -0.01 -0.09 -0.04 1.49 1.50 1sqaA1 ILE 57 HG13 0.05 0.03 -0.09 -0.04 1.21 1.16 1sqaA1 ILE 57 HG23 0.05 0.02 -0.16 -0.04 0.93 0.80 1sqaA1 ILE 57 HD13 0.07 -0.00 -0.00 -0.04 0.88 0.90 1sqaA1 ASP 58 H 0.04 0.11 -0.38 -0.55 8.40 7.62 1sqaA1 ASP 58 HA -0.10 0.16 0.71 -0.75 4.63 4.65 1sqaA1 ASP 58 HB2 -0.19 0.04 -0.11 -0.04 2.71 2.41 1sqaA1 ASP 58 HB3 -0.30 -0.02 0.08 -0.04 2.70 2.43 1sqaA1 TYR 59 H 0.20 0.35 -0.38 -0.55 8.29 7.90 1sqaA1 TYR 59 HA 0.07 0.15 0.51 -0.75 4.56 4.53 1sqaA1 TYR 59 HB2 0.16 0.03 0.18 -0.04 3.06 3.38 1sqaA1 TYR 59 HB3 0.02 -0.07 0.17 -0.04 2.98 3.06 1sqaA1 TYR 59 HD2 0.03 -0.03 -0.06 -0.04 7.15 7.05 1sqaA1 TYR 59 HE2 0.02 -0.03 -0.04 -0.04 6.85 6.76 1sqaA1 PRO 60 HA 0.20 0.11 0.34 -0.51 4.44 4.57 1sqaA1 PRO 60 HB2 0.08 -0.04 0.11 -0.04 2.28 2.39 1sqaA1 PRO 60 HB3 0.09 0.07 -0.01 -0.04 2.02 2.12 1sqaA1 PRO 60 HG2 0.07 -0.04 -0.09 -0.04 2.03 1.93 1sqaA1 PRO 60 HG3 0.05 0.06 -0.00 -0.04 2.03 2.09 1sqaA1 PRO 60 HD2 0.06 0.06 -0.09 -0.04 3.68 3.67 1sqaA1 PRO 60 HD3 0.03 0.20 -0.34 -0.04 3.65 3.50 1sqaA1 LYS 61 H 0.19 0.22 -0.42 -0.55 8.42 7.85 1sqaA1 LYS 61 HA 0.09 0.21 0.97 -0.75 4.32 4.82 1sqaA1 LYS 61 HB2 0.06 -0.07 0.08 -0.04 1.87 1.90 1sqaA1 LYS 61 HB3 0.05 -0.02 0.07 -0.04 1.79 1.85 1sqaA1 LYS 61 HG2 0.06 0.03 -0.05 -0.04 1.46 1.46 1sqaA1 LYS 61 HG3 0.09 -0.00 -0.06 -0.04 1.46 1.45 1sqaA1 LYS 61 HD2 0.04 0.01 -0.01 -0.04 1.69 1.69 1sqaA1 LYS 61 HD3 0.05 0.03 -0.00 -0.04 1.68 1.71 1sqaA1 LYS 61 HE2 0.01 0.02 -0.03 -0.04 2.99 2.95 1sqaA1 LYS 61 HE3 0.02 -0.08 -0.03 -0.04 2.99 2.87 1sqaA1 LYS 62 H 0.07 0.19 0.16 -0.55 8.42 8.29 1sqaA1 LYS 62 HA 0.15 0.06 0.16 -0.75 4.32 3.94 1sqaA1 LYS 62 HB2 0.01 0.18 0.03 -0.04 1.87 2.05 1sqaA1 LYS 62 HB3 0.01 -0.07 0.08 -0.04 1.79 1.76 1sqaA1 LYS 62 HG2 0.02 -0.06 0.11 -0.04 1.46 1.50 1sqaA1 LYS 62 HG3 0.02 -0.03 -0.04 -0.04 1.46 1.37 1sqaA1 LYS 62 HD2 -0.02 0.46 -0.14 -0.04 1.69 1.94 1sqaA1 LYS 62 HD3 -0.01 -0.15 -0.08 -0.04 1.68 1.40 1sqaA1 LYS 62 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 1sqaA1 LYS 62 HE3 -0.02 0.32 0.07 -0.04 2.99 3.33 1sqaA1 GLU 63 H 0.05 -0.02 -0.40 -0.55 8.60 7.69 1sqaA1 GLU 63 HA 0.02 0.11 0.25 -0.75 4.29 3.92 1sqaA1 GLU 63 HB2 0.01 -0.04 0.01 -0.04 2.09 2.04 1sqaA1 GLU 63 HB3 -0.00 0.02 0.01 -0.04 1.99 1.98 1sqaA1 GLU 63 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.30 1sqaA1 GLU 63 HG3 0.01 0.06 -0.01 -0.04 2.34 2.35 1sqaA1 ASP 65 H -0.02 0.33 -0.21 -0.55 8.40 7.96 1sqaA1 ASP 65 HA -0.10 0.05 0.40 -0.75 4.63 4.22 1sqaA1 ASP 65 HB2 -0.46 0.10 0.11 -0.04 2.71 2.42 1sqaA1 ASP 65 HB3 -0.32 0.07 0.19 -0.04 2.70 2.60 1sqaA1 TYR 67 H 0.07 0.24 -0.22 -0.55 8.29 7.82 1sqaA1 TYR 67 HA 0.05 0.25 0.65 -0.75 4.56 4.76 1sqaA1 TYR 67 HB2 -0.03 -0.00 0.04 -0.04 3.06 3.03 1sqaA1 TYR 67 HB3 0.02 0.03 -0.04 -0.04 2.98 2.94 1sqaA1 TYR 67 HD2 0.07 0.06 -0.06 -0.04 7.15 7.18 1sqaA1 TYR 67 HE2 0.16 0.06 -0.05 -0.04 6.85 6.98 1sqaA1 ILE 68 H 0.19 0.65 0.31 -0.55 8.25 8.85 1sqaA1 ILE 68 HA 0.04 0.27 0.79 -0.75 4.18 4.53 1sqaA1 ILE 68 HB 0.21 -0.11 0.04 -0.04 1.89 1.99 1sqaA1 ILE 68 HG12 -0.01 0.06 -0.07 -0.04 1.49 1.42 1sqaA1 ILE 68 HG13 0.04 0.08 -0.23 -0.04 1.21 1.06 1sqaA1 ILE 68 HG23 -0.13 -0.01 -0.07 -0.04 0.93 0.68 1sqaA1 ILE 68 HD13 0.03 -0.02 -0.12 -0.04 0.88 0.72 1sqaA1 VAL 69 H 0.03 0.45 0.28 -0.55 8.24 8.45 1sqaA1 VAL 69 HA 0.20 0.32 0.98 -0.75 4.13 4.87 1sqaA1 VAL 69 HB 0.13 -0.10 -0.03 -0.04 2.12 2.08 1sqaA1 VAL 69 HG13 0.02 0.01 -0.22 -0.04 0.97 0.74 1sqaA1 VAL 69 HG23 0.01 0.01 -0.34 -0.04 0.95 0.60 1sqaA1 TYR 70 H 0.43 0.58 0.28 -0.55 8.29 9.03 1sqaA1 TYR 70 HA 0.21 0.34 1.21 -0.75 4.56 5.56 1sqaA1 TYR 70 HB2 0.29 -0.01 0.14 -0.04 3.06 3.44 1sqaA1 TYR 70 HB3 0.17 0.00 -0.00 -0.04 2.98 3.11 1sqaA1 TYR 70 HD2 0.14 0.06 -0.13 -0.04 7.15 7.17 1sqaA1 TYR 70 HE2 -0.22 -0.02 -0.13 -0.04 6.85 6.44 1sqaA1 LEU 71 H 0.32 0.58 0.37 -0.55 8.37 9.10 1sqaA1 LEU 71 HA 0.18 0.23 0.77 -0.75 4.35 4.78 1sqaA1 LEU 71 HB2 0.31 -0.04 0.12 -0.04 1.64 1.98 1sqaA1 LEU 71 HB3 0.16 0.07 0.12 -0.04 1.64 1.94 1sqaA1 LEU 71 HG 0.13 -0.04 -0.37 -0.04 1.64 1.32 1sqaA1 LEU 71 HD13 -0.15 -0.01 -0.13 -0.04 0.93 0.60 1sqaA1 LEU 71 HD23 0.06 0.04 -0.02 -0.04 0.89 0.93 1sqaA1 GLY 72 H 0.14 0.34 0.18 -0.55 8.43 8.55 1sqaA1 GLY 72 HA2 0.08 0.15 0.27 -0.51 4.01 4.00 1sqaA1 GLY 72 HA3 0.10 0.09 0.08 -0.51 4.01 3.78 1sqaA1 ARG 73 H 0.20 0.16 -0.27 -0.55 8.46 7.99 1sqaA1 ARG 73 HA 0.09 0.10 0.99 -0.75 4.34 4.78 1sqaA1 ARG 73 HB2 0.10 0.03 -0.09 -0.04 1.90 1.91 1sqaA1 ARG 73 HB3 0.23 0.02 -0.05 -0.04 1.80 1.97 1sqaA1 ARG 73 HG2 0.13 -0.01 -0.42 -0.04 1.67 1.33 1sqaA1 ARG 73 HG3 0.00 -0.14 0.10 -0.04 1.67 1.59 1sqaA1 ARG 73 HD2 -0.24 -0.06 -0.07 -0.04 3.22 2.81 1sqaA1 ARG 73 HD3 -0.20 0.16 -0.07 -0.04 3.22 3.08 1sqaA1 SER 74 H 0.10 0.11 0.21 -0.55 8.46 8.32 1sqaA1 SER 74 HA 0.12 0.13 0.53 -0.75 4.49 4.51 1sqaA1 SER 74 HB2 0.05 0.06 0.10 -0.04 3.95 4.11 1sqaA1 SER 74 HB3 0.03 0.08 0.20 -0.04 3.93 4.19 1sqaA1 ARG 76 H 0.10 0.20 0.14 -0.55 8.46 8.34 1sqaA1 ARG 76 HA 0.26 0.34 1.17 -0.75 4.34 5.36 1sqaA1 ARG 76 HB2 0.01 -0.07 0.01 -0.04 1.90 1.81 1sqaA1 ARG 76 HB3 0.00 -0.07 0.01 -0.04 1.80 1.71 1sqaA1 ARG 76 HG2 0.02 0.08 0.03 -0.04 1.67 1.75 1sqaA1 ARG 76 HG3 0.07 0.15 -0.51 -0.04 1.67 1.33 1sqaA1 ARG 76 HD2 -0.00 -0.01 -0.09 -0.04 3.22 3.08 1sqaA1 ARG 76 HD3 0.00 -0.07 -0.11 -0.04 3.22 3.00 1sqaA1 LEU 78 H -0.02 0.55 0.20 -0.55 8.37 8.55 1sqaA1 LEU 78 HA -0.60 0.05 0.20 -0.75 4.35 3.24 1sqaA1 LEU 78 HB2 -0.16 0.15 0.15 -0.04 1.64 1.74 1sqaA1 LEU 78 HB3 -0.09 -0.04 0.02 -0.04 1.64 1.49 1sqaA1 LEU 78 HG -0.04 -0.06 -0.01 -0.04 1.64 1.49 1sqaA1 LEU 78 HD13 -0.86 0.00 -0.03 -0.04 0.93 0.01 1sqaA1 LEU 78 HD23 0.02 0.07 -0.07 -0.04 0.89 0.86 1sqaA1 ASN 79 H -0.06 0.06 -0.39 -0.55 8.53 7.59 1sqaA1 ASN 79 HA -0.10 0.28 0.99 -0.75 4.76 5.18 1sqaA1 ASN 79 HB2 -0.04 -0.04 0.04 -0.04 2.88 2.80 1sqaA1 ASN 79 HB3 -0.04 -0.00 0.15 -0.04 2.79 2.86 1sqaA1 ASN 79 HD21 0.01 0.04 -0.08 -0.04 7.03 6.96 1sqaA1 ASN 79 HD22 -0.02 -0.05 -0.09 -0.04 7.74 7.54 1sqaA1 SER 80 H -0.10 0.46 -0.12 -0.55 8.46 8.16 1sqaA1 SER 80 HA -0.06 0.07 0.12 -0.75 4.49 3.86 1sqaA1 SER 80 HB2 -0.03 0.00 0.03 -0.04 3.95 3.91 1sqaA1 SER 80 HB3 -0.04 0.19 0.15 -0.04 3.93 4.20 1sqaA1 ASN 81 H -0.04 0.17 0.05 -0.55 8.53 8.16 1sqaA1 ASN 81 HA -0.06 0.13 0.49 -0.75 4.76 4.56 1sqaA1 ASN 81 HB2 -0.01 -0.02 0.17 -0.04 2.88 2.97 1sqaA1 ASN 81 HB3 0.00 0.06 0.01 -0.04 2.79 2.83 1sqaA1 ASN 81 HD21 -0.02 0.05 -0.02 -0.04 7.03 7.00 1sqaA1 ASN 81 HD22 -0.02 -0.01 0.06 -0.04 7.74 7.72 1sqaA1 THR 82 H -0.01 0.18 0.24 -0.55 8.28 8.14 1sqaA1 THR 82 HA 0.00 0.02 0.59 -0.75 4.39 4.25 1sqaA1 THR 82 HB 0.04 0.23 0.24 -0.04 4.32 4.79 1sqaA1 THR 82 HG23 0.02 0.06 0.05 -0.04 1.22 1.31 1sqaA1 GLN 83 H 0.01 0.07 0.18 -0.55 8.47 8.19 1sqaA1 GLN 83 HA 0.01 0.02 0.54 -0.75 4.36 4.18 1sqaA1 GLN 83 HB2 0.01 0.03 0.01 -0.04 2.15 2.16 1sqaA1 GLN 83 HB3 0.01 0.02 0.15 -0.04 2.02 2.16 1sqaA1 GLN 83 HG2 0.01 0.02 0.04 -0.04 2.40 2.43 1sqaA1 GLN 83 HG3 0.01 -0.02 0.14 -0.04 2.39 2.47 1sqaA1 GLN 83 HE21 0.01 -0.01 0.03 -0.04 6.97 6.95 1sqaA1 GLN 83 HE22 0.01 -0.02 0.08 -0.04 7.69 7.72 1sqaA1 GLY 84 H 0.02 0.11 0.22 -0.55 8.43 8.23 1sqaA1 GLY 84 HA2 0.03 -0.01 0.32 -0.51 4.01 3.84 1sqaA1 GLY 84 HA3 0.03 0.04 0.48 -0.51 4.01 4.05 1sqaA1 GLU 85 H 0.05 0.33 -0.08 -0.55 8.60 8.35 1sqaA1 GLU 85 HA 0.11 0.16 0.46 -0.75 4.29 4.27 1sqaA1 GLU 85 HB2 0.21 0.04 0.05 -0.04 2.09 2.35 1sqaA1 GLU 85 HB3 0.10 0.06 -0.04 -0.04 1.99 2.07 1sqaA1 GLU 85 HG2 0.06 0.10 0.04 -0.04 2.34 2.50 1sqaA1 GLU 85 HG3 0.13 -0.06 -0.21 -0.04 2.34 2.16 1sqaA1 MET 86 H 0.16 0.46 0.33 -0.55 8.47 8.87 1sqaA1 MET 86 HA -0.08 0.09 0.50 -0.75 4.52 4.28 1sqaA1 MET 86 HB2 0.12 -0.05 0.05 -0.04 2.15 2.23 1sqaA1 MET 86 HB3 -0.36 -0.01 0.04 -0.04 2.03 1.66 1sqaA1 MET 86 HG2 0.06 0.08 -0.19 -0.04 2.63 2.54 1sqaA1 MET 86 HG3 0.03 -0.07 -0.01 -0.04 2.56 2.47 1sqaA1 MET 86 HE3 -0.07 -0.03 0.03 -0.04 2.10 1.99 1sqaA1 LYS 87 H -0.36 0.16 0.16 -0.55 8.42 7.82 1sqaA1 LYS 87 HA -0.40 0.35 1.00 -0.75 4.32 4.51 1sqaA1 LYS 87 HB2 -0.48 -0.02 -0.09 -0.04 1.87 1.25 1sqaA1 LYS 87 HB3 -0.29 -0.06 0.07 -0.04 1.79 1.48 1sqaA1 LYS 87 HG2 -0.35 0.06 -0.16 -0.04 1.46 0.97 1sqaA1 LYS 87 HG3 -1.00 0.00 -0.06 -0.04 1.46 0.37 1sqaA1 LYS 87 HD2 -0.14 -0.02 -0.07 -0.04 1.69 1.42 1sqaA1 LYS 87 HD3 -0.17 -0.04 -0.07 -0.04 1.68 1.36 1sqaA1 LYS 87 HE2 -0.12 0.04 -0.08 -0.04 2.99 2.79 1sqaA1 LYS 87 HE3 -0.12 0.01 -0.07 -0.04 2.99 2.77 1sqaA1 PHE 88 H -0.07 0.38 0.35 -0.55 8.34 8.45 1sqaA1 PHE 88 HA -0.09 0.15 0.99 -0.75 4.62 4.91 1sqaA1 PHE 88 HB2 -0.08 -0.01 0.04 -0.04 3.15 3.06 1sqaA1 PHE 88 HB3 -0.08 0.08 0.05 -0.04 3.06 3.07 1sqaA1 PHE 88 HD2 -0.06 0.07 -0.36 -0.04 7.28 6.89 1sqaA1 PHE 88 HE2 -0.02 0.05 -0.34 -0.04 7.38 7.03 1sqaA1 PHE 88 HZ -0.01 -0.08 -0.15 -0.04 7.32 7.04 1sqaA1 GLU 89 H 0.06 0.54 0.32 -0.55 8.60 8.97 1sqaA1 GLU 89 HA 0.03 0.40 1.23 -0.75 4.29 5.19 1sqaA1 GLU 89 HB2 -0.00 -0.01 0.02 -0.04 2.09 2.06 1sqaA1 GLU 89 HB3 0.00 0.03 0.13 -0.04 1.99 2.10 1sqaA1 GLU 89 HG2 -0.02 0.11 -0.00 -0.04 2.34 2.39 1sqaA1 GLU 89 HG3 -0.03 -0.11 -0.10 -0.04 2.34 2.05 1sqaA1 VAL 90 H 0.01 0.32 0.06 -0.55 8.24 8.08 1sqaA1 VAL 90 HA -0.09 0.21 0.88 -0.75 4.13 4.38 1sqaA1 VAL 90 HB 0.00 0.14 0.12 -0.04 2.12 2.34 1sqaA1 VAL 90 HG13 -0.15 -0.05 -0.32 -0.04 0.97 0.41 1sqaA1 VAL 90 HG23 -0.06 -0.00 -0.27 -0.04 0.95 0.58 1sqaA1 GLU 91 H -0.14 0.42 0.06 -0.55 8.60 8.40 1sqaA1 GLU 91 HA -0.07 0.01 0.29 -0.75 4.29 3.77 1sqaA1 GLU 91 HB2 -0.13 -0.00 -0.14 -0.04 2.09 1.78 1sqaA1 GLU 91 HB3 -0.22 -0.00 -0.09 -0.04 1.99 1.64 1sqaA1 GLU 91 HG2 -0.09 -0.02 -0.10 -0.04 2.34 2.09 1sqaA1 GLU 91 HG3 -0.07 -0.03 0.01 -0.04 2.34 2.21 1sqaA1 ASN 92 H -0.18 0.37 -0.10 -0.55 8.53 8.08 1sqaA1 ASN 92 HA -0.04 0.17 0.72 -0.75 4.76 4.85 1sqaA1 ASN 92 HB2 -0.10 0.04 -0.31 -0.04 2.88 2.47 1sqaA1 ASN 92 HB3 -0.14 -0.13 0.05 -0.04 2.79 2.53 1sqaA1 ASN 92 HD21 0.12 0.01 -0.02 -0.04 7.03 7.09 1sqaA1 ASN 92 HD22 0.10 -0.02 -0.04 -0.04 7.74 7.73 1sqaA1 LEU 93 H -0.02 0.18 0.08 -0.55 8.37 8.06 1sqaA1 LEU 93 HA -0.12 0.22 0.87 -0.75 4.35 4.56 1sqaA1 LEU 93 HB2 -0.11 -0.01 0.03 -0.04 1.64 1.51 1sqaA1 LEU 93 HB3 -0.03 -0.01 0.16 -0.04 1.64 1.71 1sqaA1 LEU 93 HG -0.10 -0.06 -0.21 -0.04 1.64 1.23 1sqaA1 LEU 93 HD13 -0.70 0.02 -0.10 -0.04 0.93 0.11 1sqaA1 LEU 93 HD23 -0.10 0.02 -0.19 -0.04 0.89 0.58 1sqaA1 ILE 94 H 0.07 0.85 0.17 -0.55 8.25 8.80 1sqaA1 ILE 94 HA 0.10 0.13 0.89 -0.75 4.18 4.55 1sqaA1 ILE 94 HB 0.11 -0.11 0.16 -0.04 1.89 2.00 1sqaA1 ILE 94 HG12 0.13 0.04 -0.03 -0.04 1.49 1.59 1sqaA1 ILE 94 HG13 0.23 -0.05 -0.23 -0.04 1.21 1.12 1sqaA1 ILE 94 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.81 1sqaA1 ILE 94 HD13 0.14 0.01 0.01 -0.04 0.88 1.00 1sqaA1 LEU 95 H 0.10 0.20 0.04 -0.55 8.37 8.16 1sqaA1 LEU 95 HA 0.11 0.08 0.79 -0.75 4.35 4.57 1sqaA1 LEU 95 HB2 0.09 0.02 0.06 -0.04 1.64 1.77 1sqaA1 LEU 95 HB3 0.06 0.04 0.09 -0.04 1.64 1.78 1sqaA1 LEU 95 HG 0.06 0.04 -0.13 -0.04 1.64 1.57 1sqaA1 LEU 95 HD13 0.06 0.02 -0.14 -0.04 0.93 0.82 1sqaA1 LEU 95 HD23 0.08 -0.01 -0.15 -0.04 0.89 0.78 1sqaA1 HIS 96 H 0.04 0.29 0.28 -0.55 8.41 8.48 1sqaA1 HIS 96 HA 0.11 0.09 0.81 -0.75 4.63 4.89 1sqaA1 HIS 96 HB2 -0.74 0.13 0.23 -0.04 3.26 2.84 1sqaA1 HIS 96 HB3 -0.18 0.05 0.27 -0.04 3.20 3.30 1sqaA1 HIS 96 HD2 -1.94 0.02 -0.01 -0.04 6.97 4.99 1sqaA1 HIS 96 HE1 0.06 0.05 -0.02 -0.04 7.75 7.78 1sqaA1 LYS 97 H 0.07 0.18 0.14 -0.55 8.42 8.26 1sqaA1 LYS 97 HA 0.15 0.11 0.30 -0.75 4.32 4.12 1sqaA1 LYS 97 HB2 0.12 0.02 0.08 -0.04 1.87 2.05 1sqaA1 LYS 97 HB3 0.13 0.04 0.12 -0.04 1.79 2.04 1sqaA1 LYS 97 HG2 0.15 0.03 0.12 -0.04 1.46 1.71 1sqaA1 LYS 97 HG3 0.12 -0.08 0.05 -0.04 1.46 1.51 1sqaA1 LYS 97 HD2 0.11 0.00 -0.04 -0.04 1.69 1.73 1sqaA1 LYS 97 HD3 0.11 0.02 0.02 -0.04 1.68 1.79 1sqaA1 LYS 97 HE2 0.13 -0.02 -0.01 -0.04 2.99 3.05 1sqaA1 LYS 97 HE3 0.10 0.01 0.00 -0.04 2.99 3.06 1sqaA1 ASP 98 H 0.71 -0.02 -0.35 -0.55 8.40 8.19 1sqaA1 ASP 98 HA 0.12 0.29 0.92 -0.75 4.63 5.21 1sqaA1 ASP 98 HB2 0.24 -0.06 -0.02 -0.04 2.71 2.82 1sqaA1 ASP 98 HB3 0.08 -0.00 0.08 -0.04 2.70 2.82 1sqaA1 TYR 99 H 0.23 0.36 -0.25 -0.55 8.29 8.09 1sqaA1 TYR 99 HA -0.07 0.31 0.62 -0.75 4.56 4.67 1sqaA1 TYR 99 HB2 -0.01 -0.04 0.25 -0.04 3.06 3.22 1sqaA1 TYR 99 HB3 0.03 0.03 0.09 -0.04 2.98 3.08 1sqaA1 TYR 99 HD2 -0.01 0.07 -0.13 -0.04 7.15 7.04 1sqaA1 TYR 99 HE2 0.07 -0.05 -0.12 -0.04 6.85 6.71 1sqaA1 SER 100 H -0.45 0.22 0.31 -0.55 8.46 7.99 1sqaA1 SER 100 HA -0.47 0.14 0.15 -0.75 4.49 3.56 1sqaA1 SER 100 HB2 -0.17 -0.01 0.07 -0.04 3.95 3.80 1sqaA1 SER 100 HB3 -0.15 0.15 -0.00 -0.04 3.93 3.88 1sqaA1 ALA 101 H -0.31 0.30 0.12 -0.55 8.40 7.96 1sqaA1 ALA 101 HA -0.62 0.14 1.15 -0.75 4.34 4.25 1sqaA1 ALA 101 HB3 -0.59 0.03 0.01 -0.04 1.41 0.83 1sqaA1 ASP 102 H -0.37 0.78 0.21 -0.55 8.40 8.47 1sqaA1 ASP 102 HA -0.15 0.18 0.69 -0.75 4.63 4.60 1sqaA1 ASP 102 HB2 -0.20 0.07 0.09 -0.04 2.71 2.64 1sqaA1 ASP 102 HB3 -0.14 -0.17 0.16 -0.04 2.70 2.51 1sqaA1 THR 103 H -0.13 0.10 0.09 -0.55 8.28 7.80 1sqaA1 THR 103 HA -0.11 0.10 0.30 -0.75 4.39 3.93 1sqaA1 THR 103 HB -0.09 -0.04 0.10 -0.04 4.32 4.25 1sqaA1 THR 103 HG23 -0.05 0.01 0.01 -0.04 1.22 1.15 1sqaA1 LEU 104 H -0.30 -0.14 -0.22 -0.55 8.37 7.17 1sqaA1 LEU 104 HA -0.21 0.28 0.96 -0.75 4.35 4.63 1sqaA1 LEU 104 HB2 -0.32 -0.11 0.04 -0.04 1.64 1.20 1sqaA1 LEU 104 HB3 -0.56 0.01 -0.25 -0.04 1.64 0.80 1sqaA1 LEU 104 HG -0.05 -0.04 -0.16 -0.04 1.64 1.35 1sqaA1 LEU 104 HD13 0.17 0.00 -0.08 -0.04 0.93 0.98 1sqaA1 LEU 104 HD23 0.02 0.04 -0.04 -0.04 0.89 0.87 1sqaA1 ALA 105 H -0.72 -0.06 0.03 -0.55 8.40 7.10 1sqaA1 ALA 105 HA -3.28 0.09 0.50 -0.75 4.34 0.89 1sqaA1 ALA 105 HB3 -0.63 0.01 0.02 -0.04 1.41 0.77 1sqaA1 HIS 106 H -0.95 0.13 0.13 -0.55 8.41 7.18 1sqaA1 HIS 106 HA -0.48 0.21 0.92 -0.75 4.63 4.53 1sqaA1 HIS 106 HB2 -0.02 -0.07 0.02 -0.04 3.26 3.15 1sqaA1 HIS 106 HB3 0.03 -0.01 0.05 -0.04 3.20 3.23 1sqaA1 HIS 106 HD2 -0.59 -0.04 -0.74 -0.04 6.97 5.56 1sqaA1 HIS 106 HE1 -0.17 0.00 -0.03 -0.04 7.75 7.51 1sqaA1 HIS 107 H -0.30 0.64 0.27 -0.55 8.41 8.47 1sqaA1 HIS 107 HA 0.00 0.09 0.92 -0.75 4.63 4.89 1sqaA1 HIS 107 HB2 -0.19 -0.01 0.04 -0.04 3.26 3.06 1sqaA1 HIS 107 HB3 -0.08 0.01 -0.06 -0.04 3.20 3.03 1sqaA1 HIS 107 HD2 -0.01 -0.06 -0.09 -0.04 6.97 6.76 1sqaA1 HIS 107 HE1 -0.17 -0.02 -0.19 -0.04 7.75 7.33 1sqaA1 ASN 108 H 0.06 0.15 0.11 -0.55 8.53 8.30 1sqaA1 ASN 108 HA -0.32 0.04 0.32 -0.75 4.76 4.05 1sqaA1 ASN 108 HB2 -0.23 0.23 -0.12 -0.04 2.88 2.72 1sqaA1 ASN 108 HB3 -1.14 -0.06 0.10 -0.04 2.79 1.65 1sqaA1 ASN 108 HD21 -0.02 -0.03 -0.12 -0.04 7.03 6.82 1sqaA1 ASN 108 HD22 -0.07 0.55 -0.34 -0.04 7.74 7.84 1sqaA1 ASP 109 H -0.06 0.10 -0.20 -0.55 8.40 7.70 1sqaA1 ASP 109 HA 0.14 0.08 0.64 -0.75 4.63 4.74 1sqaA1 ASP 109 HB2 0.20 0.03 -0.10 -0.04 2.71 2.80 1sqaA1 ASP 109 HB3 0.09 0.02 0.18 -0.04 2.70 2.94 1sqaA1 ILE 110 H -0.21 0.54 0.16 -0.55 8.25 8.18 1sqaA1 ILE 110 HA -0.12 0.40 0.94 -0.75 4.18 4.64 1sqaA1 ILE 110 HB -0.61 -0.04 -0.43 -0.04 1.89 0.77 1sqaA1 ILE 110 HG12 -0.03 0.06 -0.00 -0.04 1.49 1.48 1sqaA1 ILE 110 HG13 -0.11 0.12 0.09 -0.04 1.21 1.27 1sqaA1 ILE 110 HG23 -1.14 0.00 -0.14 -0.04 0.93 -0.39 1sqaA1 ILE 110 HD13 -0.12 -0.01 -0.08 -0.04 0.88 0.62 1sqaA1 ALA 111 H 0.05 0.56 0.17 -0.55 8.40 8.64 1sqaA1 ALA 111 HA 0.21 0.18 0.61 -0.75 4.34 4.59 1sqaA1 ALA 111 HB3 0.11 -0.02 -0.23 -0.04 1.41 1.23 1sqaA1 LEU 112 H 0.23 0.56 0.25 -0.55 8.37 8.86 1sqaA1 LEU 112 HA 0.17 0.29 0.97 -0.75 4.35 5.02 1sqaA1 LEU 112 HB2 0.09 -0.02 0.04 -0.04 1.64 1.71 1sqaA1 LEU 112 HB3 0.40 0.02 -0.06 -0.04 1.64 1.96 1sqaA1 LEU 112 HG 0.16 -0.07 -0.28 -0.04 1.64 1.41 1sqaA1 LEU 112 HD13 -0.67 0.02 -0.17 -0.04 0.93 0.07 1sqaA1 LEU 112 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.67 1sqaA1 LEU 113 H 0.16 0.61 0.20 -0.55 8.37 8.80 1sqaA1 LEU 113 HA -0.09 0.33 1.05 -0.75 4.35 4.88 1sqaA1 LEU 113 HB2 -0.12 -0.04 0.04 -0.04 1.64 1.48 1sqaA1 LEU 113 HB3 -0.19 0.03 -0.10 -0.04 1.64 1.33 1sqaA1 LEU 113 HG -0.45 0.03 -0.09 -0.04 1.64 1.09 1sqaA1 LEU 113 HD13 -0.41 -0.04 -0.56 -0.04 0.93 -0.12 1sqaA1 LEU 113 HD23 -0.44 0.00 -0.19 -0.04 0.89 0.21 1sqaA1 LYS 114 H -0.32 0.45 0.20 -0.55 8.42 8.19 1sqaA1 LYS 114 HA -1.00 0.33 1.13 -0.75 4.32 4.03 1sqaA1 LYS 114 HB2 -1.90 -0.01 0.13 -0.04 1.87 0.05 1sqaA1 LYS 114 HB3 -0.61 -0.16 0.15 -0.04 1.79 1.14 1sqaA1 LYS 114 HG2 -0.61 0.09 -0.01 -0.04 1.46 0.89 1sqaA1 LYS 114 HG3 -1.55 0.05 0.11 -0.04 1.46 0.03 1sqaA1 LYS 114 HD2 -0.61 0.00 -0.01 -0.04 1.69 1.03 1sqaA1 LYS 114 HD3 -0.36 -0.03 -0.06 -0.04 1.68 1.19 1sqaA1 LYS 114 HE2 -0.30 -0.05 -0.00 -0.04 2.99 2.60 1sqaA1 LYS 114 HE3 -0.08 -0.01 -0.02 -0.04 2.99 2.83 1sqaA1 ILE 115 H -0.43 0.50 0.24 -0.55 8.25 8.01 1sqaA1 ILE 115 HA -0.17 0.24 0.82 -0.75 4.18 4.32 1sqaA1 ILE 115 HB -0.52 -0.01 -0.02 -0.04 1.89 1.30 1sqaA1 ILE 115 HG12 -0.34 0.02 -0.20 -0.04 1.49 0.93 1sqaA1 ILE 115 HG13 -0.40 -0.05 0.03 -0.04 1.21 0.76 1sqaA1 ILE 115 HG23 -0.25 0.02 -0.20 -0.04 0.93 0.47 1sqaA1 ILE 115 HD13 -0.84 0.02 -0.12 -0.04 0.88 -0.10 1sqaA1 ARG 116 H 0.05 0.54 0.28 -0.55 8.46 8.77 1sqaA1 ARG 116 HA 0.11 0.27 0.04 -0.75 4.34 4.00 1sqaA1 ARG 116 HB2 0.00 -0.08 -0.13 -0.04 1.90 1.65 1sqaA1 ARG 116 HB3 -0.06 0.10 -0.03 -0.04 1.80 1.77 1sqaA1 ARG 116 HG2 -0.04 -0.08 -0.21 -0.04 1.67 1.30 1sqaA1 ARG 116 HG3 -0.00 0.03 -0.26 -0.04 1.67 1.39 1sqaA1 ARG 116 HD2 -0.03 0.01 -0.10 -0.04 3.22 3.06 1sqaA1 ARG 116 HD3 -0.06 0.01 -0.12 -0.04 3.22 3.01 1sqaA1 SER 117 H 0.09 0.47 0.22 -0.55 8.46 8.70 1sqaA1 SER 117 HA -0.16 0.24 0.63 -0.75 4.49 4.45 1sqaA1 SER 117 HB2 -0.17 0.01 0.21 -0.04 3.95 3.96 1sqaA1 SER 117 HB3 -0.09 0.22 0.09 -0.04 3.93 4.11 1sqaA1 LYS 118 H -0.11 0.22 0.21 -0.55 8.42 8.18 1sqaA1 LYS 118 HA -0.04 0.15 0.48 -0.75 4.32 4.15 1sqaA1 LYS 118 HB2 -0.07 -0.05 0.09 -0.04 1.87 1.81 1sqaA1 LYS 118 HB3 -0.04 0.04 0.02 -0.04 1.79 1.76 1sqaA1 LYS 118 HG2 -0.08 0.01 0.07 -0.04 1.46 1.41 1sqaA1 LYS 118 HG3 -0.06 0.00 0.03 -0.04 1.46 1.39 1sqaA1 LYS 118 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.63 1sqaA1 LYS 118 HD3 -0.04 0.03 0.04 -0.04 1.68 1.66 1sqaA1 LYS 118 HE2 -0.04 0.03 -0.02 -0.04 2.99 2.92 1sqaA1 LYS 118 HE3 -0.06 0.00 -0.03 -0.04 2.99 2.86 1sqaA1 GLU 119 H -0.05 -0.02 -0.25 -0.55 8.60 7.73 1sqaA1 GLU 119 HA -0.02 0.25 0.83 -0.75 4.29 4.59 1sqaA1 GLU 119 HB2 -0.03 -0.06 -0.02 -0.04 2.09 1.93 1sqaA1 GLU 119 HB3 -0.02 0.05 0.04 -0.04 1.99 2.02 1sqaA1 GLU 119 HG2 -0.03 0.02 0.00 -0.04 2.34 2.30 1sqaA1 GLU 119 HG3 -0.03 0.08 -0.02 -0.04 2.34 2.33 1sqaA1 GLY 120 H -0.02 0.18 -0.42 -0.55 8.43 7.62 1sqaA1 GLY 120 HA2 -0.01 0.09 0.16 -0.51 4.01 3.73 1sqaA1 GLY 120 HA3 -0.01 0.16 0.40 -0.51 4.01 4.05 1sqaA1 ARG 121 H 0.01 -0.13 0.03 -0.55 8.46 7.81 1sqaA1 ARG 121 HA 0.01 0.20 0.60 -0.75 4.34 4.40 1sqaA1 ARG 121 HB2 0.03 -0.02 -0.03 -0.04 1.90 1.84 1sqaA1 ARG 121 HB3 0.03 0.07 0.02 -0.04 1.80 1.88 1sqaA1 ARG 121 HG2 0.00 0.07 -0.18 -0.04 1.67 1.53 1sqaA1 ARG 121 HG3 -0.00 -0.11 -0.23 -0.04 1.67 1.29 1sqaA1 ARG 121 HD2 0.00 0.00 -0.05 -0.04 3.22 3.14 1sqaA1 ARG 121 HD3 0.01 0.02 -0.05 -0.04 3.22 3.16 1sqaA1 CYS 122 H 0.03 0.08 0.11 -0.55 8.50 8.16 1sqaA1 CYS 122 HA 0.02 0.18 0.49 -0.75 4.58 4.51 1sqaA1 CYS 122 HB2 -0.00 -0.01 0.00 -0.04 2.97 2.92 1sqaA1 CYS 122 HB3 -0.06 0.09 -0.43 -0.04 2.97 2.54 1sqaA1 ALA 123 H -0.07 0.48 0.15 -0.55 8.40 8.42 1sqaA1 ALA 123 HA 0.36 0.01 0.45 -0.75 4.34 4.40 1sqaA1 ALA 123 HB3 -0.03 -0.00 -0.02 -0.04 1.41 1.32 1sqaA1 GLN 124 H 0.15 0.15 0.02 -0.55 8.47 8.24 1sqaA1 GLN 124 HA 0.06 0.18 0.82 -0.75 4.36 4.66 1sqaA1 GLN 124 HB2 0.05 0.00 0.01 -0.04 2.15 2.18 1sqaA1 GLN 124 HB3 0.06 -0.05 0.14 -0.04 2.02 2.13 1sqaA1 GLN 124 HG2 0.03 -0.07 -0.01 -0.04 2.40 2.32 1sqaA1 GLN 124 HG3 0.05 0.16 -0.20 -0.04 2.39 2.35 1sqaA1 GLN 124 HE21 0.03 -0.07 0.02 -0.04 6.97 6.91 1sqaA1 GLN 124 HE22 0.04 0.22 -0.01 -0.04 7.69 7.89 1sqaA1 PRO 125 HA 0.07 0.27 0.55 -0.51 4.44 4.82 1sqaA1 PRO 125 HB2 0.05 -0.04 0.07 -0.04 2.28 2.32 1sqaA1 PRO 125 HB3 0.06 0.04 0.09 -0.04 2.02 2.17 1sqaA1 PRO 125 HG2 0.05 -0.00 0.03 -0.04 2.03 2.06 1sqaA1 PRO 125 HG3 0.06 0.01 -0.07 -0.04 2.03 1.99 1sqaA1 PRO 125 HD2 0.05 0.06 0.18 -0.04 3.68 3.93 1sqaA1 PRO 125 HD3 0.06 0.35 -0.17 -0.04 3.65 3.85 1sqaA1 SER 126 H 0.06 0.69 0.39 -0.55 8.46 9.06 1sqaA1 SER 126 HA 0.04 0.14 0.62 -0.75 4.49 4.54 1sqaA1 SER 126 HB2 0.04 -0.17 0.20 -0.04 3.95 3.97 1sqaA1 SER 126 HB3 0.04 0.20 -0.15 -0.04 3.93 3.98 1sqaA1 ARG 127 H 0.03 0.16 0.16 -0.55 8.46 8.25 1sqaA1 ARG 127 HA 0.03 0.10 0.10 -0.75 4.34 3.82 1sqaA1 ARG 127 HB2 0.02 -0.01 0.13 -0.04 1.90 2.00 1sqaA1 ARG 127 HB3 0.02 -0.00 0.08 -0.04 1.80 1.85 1sqaA1 ARG 127 HG2 0.01 0.04 0.04 -0.04 1.67 1.73 1sqaA1 ARG 127 HG3 0.02 0.02 0.08 -0.04 1.67 1.75 1sqaA1 ARG 127 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 1sqaA1 ARG 127 HD3 0.01 -0.01 0.02 -0.04 3.22 3.20 1sqaA1 THR 128 H 0.03 0.02 -0.26 -0.55 8.28 7.52 1sqaA1 THR 128 HA -0.00 0.17 0.67 -0.75 4.39 4.48 1sqaA1 THR 128 HB 0.03 -0.06 0.01 -0.04 4.32 4.26 1sqaA1 THR 128 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.07 1sqaA1 ILE 129 H 0.05 0.25 -0.32 -0.55 8.25 7.69 1sqaA1 ILE 129 HA 0.07 0.37 0.88 -0.75 4.18 4.75 1sqaA1 ILE 129 HB 0.08 -0.05 0.11 -0.04 1.89 1.99 1sqaA1 ILE 129 HG12 0.11 -0.04 -0.15 -0.04 1.49 1.37 1sqaA1 ILE 129 HG13 0.08 -0.15 -0.66 -0.04 1.21 0.44 1sqaA1 ILE 129 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.86 1sqaA1 ILE 129 HD13 0.12 0.02 -0.14 -0.04 0.88 0.85 1sqaA1 GLN 130 H 0.12 0.65 -0.02 -0.55 8.47 8.67 1sqaA1 GLN 130 HA 0.11 0.05 0.59 -0.75 4.36 4.35 1sqaA1 GLN 130 HB2 0.21 -0.06 -0.15 -0.04 2.15 2.10 1sqaA1 GLN 130 HB3 0.19 0.07 0.04 -0.04 2.02 2.28 1sqaA1 GLN 130 HG2 0.08 0.11 -0.45 -0.04 2.40 2.10 1sqaA1 GLN 130 HG3 0.11 -0.02 -0.11 -0.04 2.39 2.33 1sqaA1 GLN 130 HE21 0.06 -0.07 -0.05 -0.04 6.97 6.86 1sqaA1 GLN 130 HE22 0.06 0.12 -0.07 -0.04 7.69 7.76 1sqaA1 THR 131 H 0.12 0.05 0.04 -0.55 8.28 7.95 1sqaA1 THR 131 HA 0.17 0.28 0.74 -0.75 4.39 4.82 1sqaA1 THR 131 HB 0.07 0.13 -0.10 -0.04 4.32 4.38 1sqaA1 THR 131 HG23 0.07 -0.03 -0.33 -0.04 1.22 0.90 1sqaA1 ILE 132 H 0.05 0.60 0.28 -0.55 8.25 8.64 1sqaA1 ILE 132 HA -0.22 0.08 0.67 -0.75 4.18 3.96 1sqaA1 ILE 132 HB -0.97 -0.02 -0.06 -0.04 1.89 0.80 1sqaA1 ILE 132 HG12 -0.67 -0.06 -0.21 -0.04 1.49 0.51 1sqaA1 ILE 132 HG13 -0.36 0.14 -0.32 -0.04 1.21 0.63 1sqaA1 ILE 132 HG23 -0.10 0.03 -0.02 -0.04 0.93 0.80 1sqaA1 ILE 132 HD13 -0.99 -0.03 -0.19 -0.04 0.88 -0.37 1sqaA1 CYS 133 H -0.15 0.14 0.06 -0.55 8.50 8.00 1sqaA1 CYS 133 HA -0.04 0.04 0.41 -0.75 4.58 4.22 1sqaA1 LEU 134 H -0.03 0.10 0.20 -0.55 8.37 8.09 1sqaA1 LEU 134 HA -0.03 0.13 0.92 -0.75 4.35 4.61 1sqaA1 LEU 134 HB2 -0.02 -0.04 0.06 -0.04 1.64 1.60 1sqaA1 LEU 134 HB3 -0.01 0.09 0.02 -0.04 1.64 1.70 1sqaA1 LEU 134 HG -0.01 0.03 0.06 -0.04 1.64 1.68 1sqaA1 LEU 134 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1sqaA1 LEU 134 HD23 0.03 -0.00 -0.01 -0.04 0.89 0.87 1sqaA1 PRO 135 HA -0.03 0.08 0.53 -0.51 4.44 4.51 1sqaA1 PRO 135 HB2 -0.02 0.06 -0.06 -0.04 2.28 2.23 1sqaA1 PRO 135 HB3 -0.02 0.02 -0.03 -0.04 2.02 1.95 1sqaA1 PRO 135 HG2 0.00 -0.03 -0.18 -0.04 2.03 1.79 1sqaA1 PRO 135 HG3 0.01 -0.01 -0.01 -0.04 2.03 1.99 1sqaA1 PRO 135 HD2 0.00 0.05 0.16 -0.04 3.68 3.85 1sqaA1 PRO 135 HD3 -0.02 0.31 0.09 -0.04 3.65 3.98 1sqaA1 SER 136 H -0.03 0.15 0.11 -0.55 8.46 8.15 1sqaA1 SER 136 HA -0.04 0.20 0.87 -0.75 4.49 4.76 1sqaA1 SER 136 HB2 -0.02 0.05 0.05 -0.04 3.95 3.99 1sqaA1 SER 136 HB3 -0.02 0.02 0.04 -0.04 3.93 3.93 1sqaA1 MET 137 H -0.09 0.11 0.12 -0.55 8.47 8.07 1sqaA1 MET 137 HA -0.31 0.06 0.43 -0.75 4.52 3.95 1sqaA1 MET 137 HB2 -0.16 -0.01 0.13 -0.04 2.15 2.08 1sqaA1 MET 137 HB3 -0.88 0.01 0.02 -0.04 2.03 1.14 1sqaA1 MET 137 HG2 -0.18 0.00 0.07 -0.04 2.63 2.49 1sqaA1 MET 137 HG3 -0.14 0.01 0.05 -0.04 2.56 2.44 1sqaA1 MET 137 HE3 -0.10 -0.01 0.00 -0.04 2.10 1.96 1sqaA1 TYR 138 H -0.43 0.13 0.16 -0.55 8.29 7.60 1sqaA1 TYR 138 HA 0.01 -0.02 0.29 -0.75 4.56 4.08 1sqaA1 TYR 138 HB2 -0.00 0.15 0.01 -0.04 3.06 3.18 1sqaA1 TYR 138 HB3 0.00 -0.02 0.16 -0.04 2.98 3.07 1sqaA1 TYR 138 HD2 -0.00 0.05 -0.09 -0.04 7.15 7.07 1sqaA1 TYR 138 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.80 1sqaA1 ASN 139 H -0.00 0.32 -0.29 -0.55 8.53 8.01 1sqaA1 ASN 139 HA 0.04 0.18 0.97 -0.75 4.76 5.20 1sqaA1 ASN 139 HB2 0.04 0.07 -0.25 -0.04 2.88 2.70 1sqaA1 ASN 139 HB3 0.01 -0.01 -0.08 -0.04 2.79 2.66 1sqaA1 ASN 139 HD21 -0.01 -0.01 -0.05 -0.04 7.03 6.92 1sqaA1 ASN 139 HD22 -0.01 -0.06 0.00 -0.04 7.74 7.64 1sqaA1 ASP 140 H 0.03 0.09 -0.04 -0.55 8.40 7.92 1sqaA1 ASP 140 HA -0.00 0.18 0.79 -0.75 4.63 4.85 1sqaA1 ASP 140 HB2 0.02 -0.03 0.05 -0.04 2.71 2.72 1sqaA1 ASP 140 HB3 0.01 0.07 0.12 -0.04 2.70 2.86 1sqaA1 PRO 141 HA -0.03 0.05 0.51 -0.51 4.44 4.47 1sqaA1 PRO 141 HB2 -0.03 0.02 -0.12 -0.04 2.28 2.11 1sqaA1 PRO 141 HB3 -0.03 0.05 0.04 -0.04 2.02 2.03 1sqaA1 PRO 141 HG2 -0.04 0.01 -0.03 -0.04 2.03 1.93 1sqaA1 PRO 141 HG3 -0.03 0.07 -0.06 -0.04 2.03 1.97 1sqaA1 PRO 141 HD2 -0.01 0.06 0.11 -0.04 3.68 3.80 1sqaA1 PRO 141 HD3 -0.02 0.11 0.17 -0.04 3.65 3.88 1sqaA1 GLN 142 H -0.06 0.09 0.13 -0.55 8.47 8.07 1sqaA1 GLN 142 HA -0.06 0.05 0.28 -0.75 4.36 3.87 1sqaA1 GLN 142 HB2 -0.35 0.04 0.02 -0.04 2.15 1.82 1sqaA1 GLN 142 HB3 -0.14 0.01 0.08 -0.04 2.02 1.93 1sqaA1 GLN 142 HG2 -0.10 -0.10 0.10 -0.04 2.40 2.26 1sqaA1 GLN 142 HG3 -0.19 0.11 -0.09 -0.04 2.39 2.18 1sqaA1 GLN 142 HE21 -0.07 -0.00 0.02 -0.04 6.97 6.87 1sqaA1 GLN 142 HE22 -0.09 0.01 0.00 -0.04 7.69 7.57 1sqaA1 PHE 143 H -0.04 0.04 0.11 -0.55 8.34 7.90 1sqaA1 PHE 143 HA -0.01 0.04 0.18 -0.75 4.62 4.08 1sqaA1 PHE 143 HB2 -0.01 -0.01 0.06 -0.04 3.15 3.14 1sqaA1 PHE 143 HB3 0.00 -0.04 0.03 -0.04 3.06 3.01 1sqaA1 PHE 143 HD2 -0.01 0.05 -0.11 -0.04 7.28 7.17 1sqaA1 PHE 143 HE2 -0.01 0.03 0.00 -0.04 7.38 7.36 1sqaA1 PHE 143 HZ -0.01 0.03 0.01 -0.04 7.32 7.31 1sqaA1 GLY 144 H 0.13 0.60 0.24 -0.55 8.43 8.86 1sqaA1 GLY 144 HA2 0.07 0.02 0.34 -0.51 4.01 3.93 1sqaA1 GLY 144 HA3 0.07 0.09 0.57 -0.51 4.01 4.23 1sqaA1 THR 145 H -0.01 0.38 -0.14 -0.55 8.28 7.96 1sqaA1 THR 145 HA -0.03 0.03 0.59 -0.75 4.39 4.22 1sqaA1 THR 145 HB -0.03 -0.08 0.01 -0.04 4.32 4.18 1sqaA1 THR 145 HG23 -0.04 0.02 -0.05 -0.04 1.22 1.11 1sqaA1 SER 146 H -0.03 0.09 0.24 -0.55 8.46 8.22 1sqaA1 SER 146 HA -0.04 0.24 0.81 -0.75 4.49 4.75 1sqaA1 SER 146 HB2 -0.03 -0.06 0.24 -0.04 3.95 4.06 1sqaA1 SER 146 HB3 -0.03 0.03 0.05 -0.04 3.93 3.94 1sqaA1 CYS 147 H -0.05 0.69 0.41 -0.55 8.50 9.00 1sqaA1 CYS 147 HA -0.03 0.15 0.86 -0.75 4.58 4.80 1sqaA1 CYS 147 HB2 -0.10 -0.07 -0.10 -0.04 2.97 2.65 1sqaA1 CYS 147 HB3 -0.07 0.14 -0.10 -0.04 2.97 2.89 1sqaA1 GLU 148 H -0.00 0.51 0.32 -0.55 8.60 8.87 1sqaA1 GLU 148 HA -0.01 0.27 1.29 -0.75 4.29 5.10 1sqaA1 GLU 148 HB2 0.03 0.14 0.13 -0.04 2.09 2.34 1sqaA1 GLU 148 HB3 0.02 -0.06 0.05 -0.04 1.99 1.97 1sqaA1 GLU 148 HG2 0.08 -0.01 0.09 -0.04 2.34 2.46 1sqaA1 GLU 148 HG3 0.13 -0.08 -0.05 -0.04 2.34 2.30 1sqaA1 ILE 149 H 0.01 0.42 0.27 -0.55 8.25 8.41 1sqaA1 ILE 149 HA 0.09 0.40 0.76 -0.75 4.18 4.67 1sqaA1 ILE 149 HB 0.12 0.05 0.01 -0.04 1.89 2.02 1sqaA1 ILE 149 HG12 0.03 -0.04 -0.16 -0.04 1.49 1.27 1sqaA1 ILE 149 HG13 0.02 0.01 -0.16 -0.04 1.21 1.04 1sqaA1 ILE 149 HG23 0.10 0.00 -0.20 -0.04 0.93 0.79 1sqaA1 ILE 149 HD13 0.10 -0.01 -0.29 -0.04 0.88 0.64 1sqaA1 THR 150 H 0.05 0.34 0.24 -0.55 8.28 8.36 1sqaA1 THR 150 HA -0.16 0.22 0.70 -0.75 4.39 4.40 1sqaA1 THR 150 HB -0.47 -0.04 0.00 -0.04 4.32 3.77 1sqaA1 THR 150 HG23 -0.39 -0.01 0.03 -0.04 1.22 0.80 1sqaA1 GLY 151 H -0.35 0.62 0.28 -0.55 8.43 8.44 1sqaA1 GLY 151 HA2 -0.46 0.04 0.30 -0.51 4.01 3.39 1sqaA1 GLY 151 HA3 -0.05 0.04 0.62 -0.51 4.01 4.10 1sqaA1 PHE 152 H 0.09 0.19 0.09 -0.55 8.34 8.16 1sqaA1 PHE 152 HA -0.17 0.17 0.74 -0.75 4.62 4.61 1sqaA1 PHE 152 HB2 -0.86 0.01 0.02 -0.04 3.15 2.27 1sqaA1 PHE 152 HB3 -0.51 0.04 0.09 -0.04 3.06 2.64 1sqaA1 PHE 152 HD2 -0.08 0.11 -0.18 -0.04 7.28 7.10 1sqaA1 PHE 152 HE2 0.11 0.02 -0.27 -0.04 7.38 7.20 1sqaA1 PHE 152 HZ 0.02 -0.09 -0.56 -0.04 7.32 6.64 1sqaA1 GLY 153 H -0.06 -0.08 -0.49 -0.55 8.43 7.26 1sqaA1 GLY 153 HA2 -0.33 -0.02 0.31 -0.51 4.01 3.45 1sqaA1 GLY 153 HA3 -0.02 -0.08 -0.09 -0.51 4.01 3.32 1sqaA1 LYS 154 H 0.20 0.44 0.03 -0.55 8.42 8.53 1sqaA1 LYS 154 HA 0.21 0.01 -0.16 -0.75 4.32 3.62 1sqaA1 LYS 154 HB2 0.13 -0.12 -0.04 -0.04 1.87 1.80 1sqaA1 LYS 154 HB3 0.10 -0.01 -0.08 -0.04 1.79 1.76 1sqaA1 LYS 154 HG2 0.15 0.08 -0.19 -0.04 1.46 1.46 1sqaA1 LYS 154 HG3 0.41 -0.01 -0.08 -0.04 1.46 1.74 1sqaA1 LYS 154 HD2 0.15 -0.17 -0.04 -0.04 1.69 1.59 1sqaA1 LYS 154 HD3 0.09 0.18 -0.04 -0.04 1.68 1.86 1sqaA1 LYS 154 HE2 -0.03 0.02 -0.20 -0.04 2.99 2.74 1sqaA1 LYS 154 HE3 0.10 -0.11 -0.12 -0.04 2.99 2.82 1sqaA1 GLU 155 H 0.07 0.04 0.09 -0.55 8.60 8.25 1sqaA1 GLU 155 HA 0.00 0.55 0.64 -0.75 4.29 4.73 1sqaA1 GLU 155 HB2 0.04 -0.13 0.10 -0.04 2.09 2.06 1sqaA1 GLU 155 HB3 -0.00 -0.07 0.16 -0.04 1.99 2.03 1sqaA1 GLU 155 HG2 -0.03 0.27 0.04 -0.04 2.34 2.58 1sqaA1 GLU 155 HG3 0.07 -0.02 0.03 -0.04 2.34 2.38 1sqaA1 GLN 156 H 0.05 0.17 -0.03 -0.55 8.47 8.12 1sqaA1 GLN 156 HA 0.03 0.22 0.70 -0.75 4.36 4.57 1sqaA1 GLN 156 HB2 0.04 -0.08 0.01 -0.04 2.15 2.07 1sqaA1 GLN 156 HB3 0.03 -0.08 0.02 -0.04 2.02 1.95 1sqaA1 GLN 156 HG2 0.03 -0.00 -0.34 -0.04 2.40 2.04 1sqaA1 GLN 156 HG3 0.03 -0.03 -0.06 -0.04 2.39 2.29 1sqaA1 GLN 156 HE21 0.01 0.00 0.08 -0.04 6.97 7.02 1sqaA1 GLN 156 HE22 0.01 -0.04 0.01 -0.04 7.69 7.63 1sqaA1 SER 157 H 0.04 0.22 0.08 -0.55 8.46 8.26 1sqaA1 SER 157 HA 0.06 0.08 0.30 -0.75 4.49 4.18 1sqaA1 SER 157 HB2 0.04 -0.01 0.03 -0.04 3.95 3.97 1sqaA1 SER 157 HB3 0.05 0.00 0.05 -0.04 3.93 3.99 1sqaA1 THR 158 H 0.04 -0.01 -0.32 -0.55 8.28 7.44 1sqaA1 THR 158 HA 0.05 0.20 0.77 -0.75 4.39 4.66 1sqaA1 THR 158 HB 0.05 -0.00 0.10 -0.04 4.32 4.43 1sqaA1 THR 158 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.16 1sqaA1 ASP 159 H 0.05 0.34 -0.20 -0.55 8.40 8.05 1sqaA1 ASP 159 HA 0.07 0.01 0.59 -0.75 4.63 4.55 1sqaA1 ASP 159 HB2 0.04 0.07 0.05 -0.04 2.71 2.82 1sqaA1 ASP 159 HB3 -0.05 -0.05 -0.05 -0.04 2.70 2.51 1sqaA1 TYR 160 H -0.03 0.04 0.17 -0.55 8.29 7.92 1sqaA1 TYR 160 HA -0.04 0.35 0.96 -0.75 4.56 5.07 1sqaA1 TYR 160 HB2 -0.04 0.00 0.13 -0.04 3.06 3.11 1sqaA1 TYR 160 HB3 -0.02 0.04 -0.04 -0.04 2.98 2.91 1sqaA1 TYR 160 HD2 -0.03 0.02 0.01 -0.04 7.15 7.12 1sqaA1 TYR 160 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.77 1sqaA1 LEU 161 H -0.34 0.09 -0.00 -0.55 8.37 7.57 1sqaA1 LEU 161 HA -0.30 0.13 0.75 -0.75 4.35 4.18 1sqaA1 LEU 161 HB2 -0.28 -0.05 0.00 -0.04 1.64 1.28 1sqaA1 LEU 161 HB3 -0.19 0.09 0.06 -0.04 1.64 1.57 1sqaA1 LEU 161 HG -1.43 -0.17 -0.15 -0.04 1.64 -0.15 1sqaA1 LEU 161 HD13 -0.27 -0.00 -0.02 -0.04 0.93 0.60 1sqaA1 LEU 161 HD23 -0.17 0.03 -0.05 -0.04 0.89 0.66 1sqaA1 TYR 162 H -0.07 0.09 0.11 -0.55 8.29 7.87 1sqaA1 TYR 162 HA 0.02 0.18 0.72 -0.75 4.56 4.72 1sqaA1 TYR 162 HB2 -0.01 -0.12 0.08 -0.04 3.06 2.98 1sqaA1 TYR 162 HB3 0.03 0.52 0.17 -0.04 2.98 3.67 1sqaA1 TYR 162 HD2 0.08 -0.03 -0.07 -0.04 7.15 7.08 1sqaA1 TYR 162 HE2 0.15 0.05 -0.16 -0.04 6.85 6.85 1sqaA1 PRO 163 HA 0.10 -0.06 0.56 -0.51 4.44 4.54 1sqaA1 PRO 163 HB2 0.31 -0.01 0.03 -0.04 2.28 2.57 1sqaA1 PRO 163 HB3 0.22 -0.02 0.09 -0.04 2.02 2.26 1sqaA1 PRO 163 HG2 0.16 0.01 -0.03 -0.04 2.03 2.13 1sqaA1 PRO 163 HG3 0.10 0.18 -0.05 -0.04 2.03 2.22 1sqaA1 PRO 163 HD2 0.19 0.30 -0.01 -0.04 3.68 4.12 1sqaA1 PRO 163 HD3 0.13 -0.04 -0.00 -0.04 3.65 3.70 1sqaA1 GLU 164 H 0.04 0.09 0.17 -0.55 8.60 8.36 1sqaA1 GLU 164 HA 0.04 0.09 0.53 -0.75 4.29 4.20 1sqaA1 GLU 164 HB2 -0.00 0.05 0.12 -0.04 2.09 2.21 1sqaA1 GLU 164 HB3 -0.03 0.01 0.12 -0.04 1.99 2.04 1sqaA1 GLU 164 HG2 -0.03 0.03 0.01 -0.04 2.34 2.31 1sqaA1 GLU 164 HG3 -0.02 -0.04 0.01 -0.04 2.34 2.25 1sqaA1 GLN 165 H 0.08 0.12 -0.12 -0.55 8.47 8.00 1sqaA1 GLN 165 HA 0.13 0.26 1.31 -0.75 4.36 5.30 1sqaA1 GLN 165 HB2 -0.16 -0.08 -0.06 -0.04 2.15 1.80 1sqaA1 GLN 165 HB3 -0.41 -0.05 0.07 -0.04 2.02 1.58 1sqaA1 GLN 165 HG2 -0.20 -0.11 0.03 -0.04 2.40 2.08 1sqaA1 GLN 165 HG3 0.07 0.25 0.01 -0.04 2.39 2.68 1sqaA1 GLN 165 HE21 0.00 -0.26 0.14 -0.04 6.97 6.81 1sqaA1 GLN 165 HE22 -0.00 0.69 0.41 -0.04 7.69 8.74 1sqaA1 LEU 167 H 0.01 0.38 0.28 -0.55 8.37 8.49 1sqaA1 LEU 167 HA -0.83 0.07 0.26 -0.75 4.35 3.09 1sqaA1 LEU 167 HB2 -0.57 0.01 0.05 -0.04 1.64 1.09 1sqaA1 LEU 167 HB3 -0.25 -0.05 -0.01 -0.04 1.64 1.29 1sqaA1 LEU 167 HG -0.52 0.11 -0.19 -0.04 1.64 1.00 1sqaA1 LEU 167 HD13 -1.28 0.01 -0.21 -0.04 0.93 -0.59 1sqaA1 LEU 167 HD23 -0.32 -0.01 -0.20 -0.04 0.89 0.32 1sqaA1 LYS 168 H -0.38 0.39 0.26 -0.55 8.42 8.14 1sqaA1 LYS 168 HA -0.16 0.14 0.77 -0.75 4.32 4.32 1sqaA1 LYS 168 HB2 -0.19 0.07 0.06 -0.04 1.87 1.77 1sqaA1 LYS 168 HB3 -0.25 0.06 0.05 -0.04 1.79 1.60 1sqaA1 LYS 168 HG2 -0.52 -0.11 -0.12 -0.04 1.46 0.67 1sqaA1 LYS 168 HG3 -0.04 0.07 -0.14 -0.04 1.46 1.31 1sqaA1 LYS 168 HD2 -0.22 -0.16 -0.04 -0.04 1.69 1.22 1sqaA1 LYS 168 HD3 -0.17 0.24 -0.04 -0.04 1.68 1.67 1sqaA1 LYS 168 HE2 -0.39 0.06 -0.14 -0.04 2.99 2.48 1sqaA1 LYS 168 HE3 -1.00 -0.23 -0.18 -0.04 2.99 1.54 1sqaA1 MET 169 H -0.16 0.60 0.30 -0.55 8.47 8.67 1sqaA1 MET 169 HA -0.12 0.18 0.68 -0.75 4.52 4.50 1sqaA1 MET 169 HB2 -0.07 0.09 0.20 -0.04 2.15 2.33 1sqaA1 MET 169 HB3 -0.12 -0.06 -0.05 -0.04 2.03 1.76 1sqaA1 MET 169 HG2 -0.05 -0.03 -0.06 -0.04 2.63 2.45 1sqaA1 MET 169 HG3 -0.07 0.02 -0.07 -0.04 2.56 2.40 1sqaA1 MET 169 HE3 -0.01 0.00 -0.08 -0.04 2.10 1.98 1sqaA1 THR 170 H -0.05 0.47 0.27 -0.55 8.28 8.42 1sqaA1 THR 170 HA -0.05 0.05 0.07 -0.75 4.39 3.70 1sqaA1 THR 170 HB -0.06 0.17 0.01 -0.04 4.32 4.41 1sqaA1 THR 170 HG23 -0.01 -0.02 -0.31 -0.04 1.22 0.83 1sqaA1 VAL 171 H -0.03 0.19 0.14 -0.55 8.24 7.99 1sqaA1 VAL 171 HA -0.02 0.34 0.89 -0.75 4.13 4.58 1sqaA1 VAL 171 HB -0.03 -0.07 0.12 -0.04 2.12 2.10 1sqaA1 VAL 171 HG13 -0.03 0.03 -0.01 -0.04 0.97 0.91 1sqaA1 VAL 171 HG23 -0.01 -0.01 -0.15 -0.04 0.95 0.74 1sqaA1 VAL 172 H -0.04 0.59 0.26 -0.55 8.24 8.50 1sqaA1 VAL 172 HA -0.05 0.11 0.32 -0.75 4.13 3.75 1sqaA1 VAL 172 HB -0.02 -0.07 -0.19 -0.04 2.12 1.81 1sqaA1 VAL 172 HG13 0.01 -0.01 -0.28 -0.04 0.97 0.65 1sqaA1 VAL 172 HG23 -0.03 0.01 -0.26 -0.04 0.95 0.62 1sqaA1 LYS 173 H -0.07 0.74 0.26 -0.55 8.42 8.80 1sqaA1 LYS 173 HA -0.04 0.40 1.27 -0.75 4.32 5.19 1sqaA1 LYS 173 HB2 -0.06 -0.03 0.13 -0.04 1.87 1.87 1sqaA1 LYS 173 HB3 -0.02 0.01 -0.11 -0.04 1.79 1.63 1sqaA1 LYS 173 HG2 -0.03 0.09 -0.24 -0.04 1.46 1.23 1sqaA1 LYS 173 HG3 -0.05 -0.11 -0.22 -0.04 1.46 1.04 1sqaA1 LYS 173 HD2 -0.07 -0.07 0.03 -0.04 1.69 1.54 1sqaA1 LYS 173 HD3 -0.03 -0.00 0.02 -0.04 1.68 1.62 1sqaA1 LYS 173 HE2 -0.03 -0.04 0.02 -0.04 2.99 2.90 1sqaA1 LYS 173 HE3 -0.03 0.14 0.02 -0.04 2.99 3.09 1sqaA1 LEU 174 H -0.02 0.64 0.18 -0.55 8.37 8.62 1sqaA1 LEU 174 HA -0.01 0.17 0.60 -0.75 4.35 4.36 1sqaA1 LEU 174 HB2 0.03 -0.17 0.04 -0.04 1.64 1.50 1sqaA1 LEU 174 HB3 0.04 0.02 -0.08 -0.04 1.64 1.58 1sqaA1 LEU 174 HG -0.05 0.13 -0.04 -0.04 1.64 1.64 1sqaA1 LEU 174 HD13 -0.02 0.00 -0.16 -0.04 0.93 0.71 1sqaA1 LEU 174 HD23 -0.09 -0.01 -0.17 -0.04 0.89 0.58 1sqaA1 ILE 175 H 0.05 0.69 0.32 -0.55 8.25 8.76 1sqaA1 ILE 175 HA 0.02 0.09 0.65 -0.75 4.18 4.19 1sqaA1 ILE 175 HB 0.07 0.01 -0.21 -0.04 1.89 1.72 1sqaA1 ILE 175 HG12 0.01 -0.01 -0.15 -0.04 1.49 1.30 1sqaA1 ILE 175 HG13 0.01 0.17 -0.32 -0.04 1.21 1.03 1sqaA1 ILE 175 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.70 1sqaA1 ILE 175 HD13 0.11 -0.01 -0.22 -0.04 0.88 0.72 1sqaA1 SER 176 H -0.18 0.10 0.16 -0.55 8.46 8.00 1sqaA1 SER 176 HA 0.07 0.12 0.42 -0.75 4.49 4.35 1sqaA1 SER 176 HB2 -0.09 -0.06 0.17 -0.04 3.95 3.93 1sqaA1 SER 176 HB3 -0.42 0.08 0.16 -0.04 3.93 3.72 1sqaA1 HIS 177 H 0.14 0.18 0.21 -0.55 8.41 8.40 1sqaA1 HIS 177 HA 0.02 0.17 0.47 -0.75 4.63 4.54 1sqaA1 HIS 177 HB2 0.03 0.06 0.16 -0.04 3.26 3.47 1sqaA1 HIS 177 HB3 0.01 -0.05 0.08 -0.04 3.20 3.20 1sqaA1 HIS 177 HD2 0.06 0.08 -0.15 -0.04 6.97 6.92 1sqaA1 HIS 177 HE1 0.03 0.01 -0.05 -0.04 7.75 7.70 1sqaA1 ARG 178 H 0.01 0.05 -0.15 -0.55 8.46 7.82 1sqaA1 ARG 178 HA -0.10 0.14 0.26 -0.75 4.34 3.88 1sqaA1 ARG 178 HB2 -0.04 -0.03 0.10 -0.04 1.90 1.90 1sqaA1 ARG 178 HB3 -0.12 0.00 0.00 -0.04 1.80 1.64 1sqaA1 ARG 178 HG2 -0.03 0.02 -0.00 -0.04 1.67 1.61 1sqaA1 ARG 178 HG3 -0.06 0.04 -0.05 -0.04 1.67 1.55 1sqaA1 ARG 178 HD2 -0.00 0.04 -0.01 -0.04 3.22 3.20 1sqaA1 ARG 178 HD3 -0.05 0.04 0.02 -0.04 3.22 3.19 1sqaA1 GLU 179 H -0.18 0.01 -0.21 -0.55 8.60 7.67 1sqaA1 GLU 179 HA -0.24 0.08 0.44 -0.75 4.29 3.81 1sqaA1 GLU 179 HB2 -0.27 -0.04 0.06 -0.04 2.09 1.79 1sqaA1 GLU 179 HB3 -0.24 0.04 0.00 -0.04 1.99 1.75 1sqaA1 GLU 179 HG2 -0.65 0.06 -0.29 -0.04 2.34 1.41 1sqaA1 GLU 179 HG3 -0.54 0.00 -0.01 -0.04 2.34 1.75 1sqaA1 CYS 180 H -0.12 0.47 -0.24 -0.55 8.50 8.06 1sqaA1 CYS 180 HA -0.09 0.09 0.62 -0.75 4.58 4.45 1sqaA1 CYS 180 HB2 0.03 0.07 0.01 -0.04 2.97 3.03 1sqaA1 CYS 180 HB3 0.06 0.04 0.07 -0.04 2.97 3.09 1sqaA1 GLN 181 H -0.16 0.53 -0.21 -0.55 8.47 8.09 1sqaA1 GLN 181 HA -0.00 0.24 0.44 -0.75 4.36 4.28 1sqaA1 GLN 181 HB2 -0.21 0.05 0.04 -0.04 2.15 1.99 1sqaA1 GLN 181 HB3 -0.11 -0.12 0.02 -0.04 2.02 1.77 1sqaA1 GLN 181 HG2 -0.26 0.08 -0.01 -0.04 2.40 2.17 1sqaA1 GLN 181 HG3 -1.03 -0.03 -0.06 -0.04 2.39 1.22 1sqaA1 GLN 181 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.87 1sqaA1 GLN 181 HE22 -0.14 -0.02 -0.06 -0.04 7.69 7.42 1sqaA1 GLN 182 H -0.08 0.31 -0.56 -0.55 8.47 7.60 1sqaA1 GLN 182 HA -0.02 0.10 0.52 -0.75 4.36 4.20 1sqaA1 GLN 182 HB2 -0.01 0.03 0.09 -0.04 2.15 2.22 1sqaA1 GLN 182 HB3 0.05 -0.07 0.10 -0.04 2.02 2.05 1sqaA1 GLN 182 HG2 -0.18 0.04 0.21 -0.04 2.40 2.43 1sqaA1 GLN 182 HG3 -0.10 -0.06 0.07 -0.04 2.39 2.26 1sqaA1 GLN 182 HE21 -0.06 -0.08 -0.06 -0.04 6.97 6.73 1sqaA1 GLN 182 HE22 -0.11 0.26 -0.11 -0.04 7.69 7.69 1sqaA1 PRO 183 HA -0.03 0.08 0.40 -0.51 4.44 4.38 1sqaA1 PRO 183 HB2 -0.21 0.06 0.02 -0.04 2.28 2.10 1sqaA1 PRO 183 HB3 -0.07 0.02 0.12 -0.04 2.02 2.05 1sqaA1 PRO 183 HG2 0.03 -0.01 0.12 -0.04 2.03 2.13 1sqaA1 PRO 183 HG3 -0.01 0.05 0.10 -0.04 2.03 2.12 1sqaA1 PRO 183 HD2 0.01 0.08 0.27 -0.04 3.68 3.99 1sqaA1 PRO 183 HD3 -0.01 0.16 0.19 -0.04 3.65 3.95 1sqaA1 HIS 184 H 0.17 0.03 -0.18 -0.55 8.41 7.88 1sqaA1 HIS 184 HA -0.04 0.15 0.49 -0.75 4.63 4.48 1sqaA1 HIS 184 HB2 0.05 -0.08 -0.01 -0.04 3.26 3.18 1sqaA1 HIS 184 HB3 -0.12 0.06 0.04 -0.04 3.20 3.13 1sqaA1 HIS 184 HD2 -0.07 0.05 0.01 -0.04 6.97 6.91 1sqaA1 HIS 184 HE1 -0.00 -0.02 -0.02 -0.04 7.75 7.66 1sqaA1 TYR 185 H 0.27 -0.08 -0.42 -0.55 8.29 7.51 1sqaA1 TYR 185 HA -0.31 0.54 0.88 -0.75 4.56 4.92 1sqaA1 TYR 185 HB2 -0.06 -0.02 0.20 -0.04 3.06 3.14 1sqaA1 TYR 185 HB3 -0.20 -0.01 0.32 -0.04 2.98 3.05 1sqaA1 TYR 185 HD2 -0.02 -0.11 -0.05 -0.04 7.15 6.92 1sqaA1 TYR 185 HE2 0.19 -0.07 -0.09 -0.04 6.85 6.84 1sqaA1 TYR 186 H 0.17 0.58 0.28 -0.55 8.29 8.77 1sqaA1 TYR 186 HA 0.12 0.28 0.99 -0.75 4.56 5.21 1sqaA1 TYR 186 HB2 0.16 0.08 0.02 -0.04 3.06 3.29 1sqaA1 TYR 186 HB3 0.29 -0.17 0.04 -0.04 2.98 3.09 1sqaA1 TYR 186 HD2 0.12 0.00 -0.08 -0.04 7.15 7.16 1sqaA1 TYR 186 HE2 0.03 0.00 -0.08 -0.04 6.85 6.76 1sqaA1 GLY 187 H 0.10 0.46 -0.22 -0.55 8.43 8.23 1sqaA1 GLY 187 HA2 0.04 0.20 0.18 -0.51 4.01 3.91 1sqaA1 GLY 187 HA3 0.07 -0.05 0.34 -0.51 4.01 3.86 1sqaA1 SER 188 H 0.04 0.10 0.14 -0.55 8.46 8.20 1sqaA1 SER 188 HA 0.05 0.17 0.49 -0.75 4.49 4.44 1sqaA1 SER 188 HB2 0.04 -0.02 0.08 -0.04 3.95 4.01 1sqaA1 SER 188 HB3 0.05 -0.01 0.13 -0.04 3.93 4.06 1sqaA1 GLU 189 H 0.13 0.46 -0.34 -0.55 8.60 8.31 1sqaA1 GLU 189 HA 0.08 -0.01 0.44 -0.75 4.29 4.04 1sqaA1 GLU 189 HB2 0.19 0.21 0.05 -0.04 2.09 2.50 1sqaA1 GLU 189 HB3 -0.02 -0.18 0.02 -0.04 1.99 1.77 1sqaA1 GLU 189 HG2 0.00 -0.07 0.01 -0.04 2.34 2.24 1sqaA1 GLU 189 HG3 0.06 -0.02 0.01 -0.04 2.34 2.35 1sqaA1 VAL 190 H 0.22 0.31 -0.35 -0.55 8.24 7.87 1sqaA1 VAL 190 HA 0.37 0.03 0.72 -0.75 4.13 4.50 1sqaA1 VAL 190 HB 0.29 -0.01 -0.11 -0.04 2.12 2.25 1sqaA1 VAL 190 HG13 0.17 0.03 -0.17 -0.04 0.97 0.96 1sqaA1 VAL 190 HG23 0.15 0.00 -0.08 -0.04 0.95 0.98 1sqaA1 THR 191 H 0.23 0.06 0.10 -0.55 8.28 8.13 1sqaA1 THR 191 HA 0.25 0.31 0.90 -0.75 4.39 5.10 1sqaA1 THR 191 HB 0.06 -0.09 0.14 -0.04 4.32 4.39 1sqaA1 THR 191 HG23 0.15 0.06 -0.08 -0.04 1.22 1.31 1sqaA1 THR 192 H -0.04 0.19 0.14 -0.55 8.28 8.03 1sqaA1 THR 192 HA -0.40 0.13 0.24 -0.75 4.39 3.61 1sqaA1 THR 192 HB -0.18 0.02 0.14 -0.04 4.32 4.27 1sqaA1 THR 192 HG23 -0.36 0.01 0.04 -0.04 1.22 0.87 1sqaA1 LYS 193 H -0.03 0.02 -0.43 -0.55 8.42 7.43 1sqaA1 LYS 193 HA -0.15 0.18 0.80 -0.75 4.32 4.39 1sqaA1 LYS 193 HB2 -0.04 -0.03 0.05 -0.04 1.87 1.82 1sqaA1 LYS 193 HB3 0.03 -0.05 0.12 -0.04 1.79 1.85 1sqaA1 LYS 193 HG2 -1.21 0.03 0.06 -0.04 1.46 0.30 1sqaA1 LYS 193 HG3 -0.52 0.00 -0.07 -0.04 1.46 0.84 1sqaA1 LYS 193 HD2 -0.30 0.04 -0.01 -0.04 1.69 1.37 1sqaA1 LYS 193 HD3 -0.10 -0.02 0.00 -0.04 1.68 1.52 1sqaA1 LYS 193 HE2 0.12 -0.09 0.02 -0.04 2.99 3.00 1sqaA1 LYS 193 HE3 -0.42 0.05 -0.01 -0.04 2.99 2.57 1sqaA1 MET 194 H 0.05 0.42 -0.22 -0.55 8.47 8.17 1sqaA1 MET 194 HA 0.10 0.13 1.01 -0.75 4.52 5.01 1sqaA1 MET 194 HB2 0.12 0.04 0.02 -0.04 2.15 2.30 1sqaA1 MET 194 HB3 0.05 0.02 -0.01 -0.04 2.03 2.05 1sqaA1 MET 194 HG2 0.18 0.02 -0.13 -0.04 2.63 2.66 1sqaA1 MET 194 HG3 0.15 -0.18 -0.13 -0.04 2.56 2.36 1sqaA1 MET 194 HE3 0.07 -0.01 0.00 -0.04 2.10 2.12 1sqaA1 LEU 195 H 0.08 0.81 0.32 -0.55 8.37 9.04 1sqaA1 LEU 195 HA 0.08 0.20 1.02 -0.75 4.35 4.89 1sqaA1 LEU 195 HB2 0.09 0.00 -0.04 -0.04 1.64 1.65 1sqaA1 LEU 195 HB3 0.04 0.05 -0.20 -0.04 1.64 1.49 1sqaA1 LEU 195 HG 0.07 -0.06 -0.24 -0.04 1.64 1.36 1sqaA1 LEU 195 HD13 0.02 0.01 -0.14 -0.04 0.93 0.78 1sqaA1 LEU 195 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 1sqaA1 CYS 196 H 0.08 0.20 0.19 -0.55 8.50 8.42 1sqaA1 CYS 196 HA 0.10 0.34 0.78 -0.75 4.58 5.05 1sqaA1 CYS 196 HB2 0.09 0.03 0.12 -0.04 2.97 3.17 1sqaA1 CYS 196 HB3 0.13 0.02 0.00 -0.04 2.97 3.08 1sqaA1 ALA 197 H 0.22 0.69 0.28 -0.55 8.40 9.05 1sqaA1 ALA 197 HA 0.03 0.19 0.69 -0.75 4.34 4.50 1sqaA1 ALA 197 HB3 -0.09 -0.01 -0.26 -0.04 1.41 1.01 1sqaA1 ALA 198 H -0.02 0.66 0.29 -0.55 8.40 8.78 1sqaA1 ALA 198 HA 0.03 0.07 0.33 -0.75 4.34 4.02 1sqaA1 ALA 198 HB3 -0.03 -0.00 0.08 -0.04 1.41 1.41 1sqaA1 ASP 199 H -0.15 0.28 0.24 -0.55 8.40 8.22 1sqaA1 ASP 199 HA -0.20 0.18 0.88 -0.75 4.63 4.74 1sqaA1 ASP 199 HB2 -0.09 0.23 0.22 -0.04 2.71 3.03 1sqaA1 ASP 199 HB3 -0.16 -0.08 0.27 -0.04 2.70 2.69 1sqaA1 PRO 200 HA -0.56 0.08 0.31 -0.51 4.44 3.75 1sqaA1 PRO 200 HB2 -0.16 0.01 0.11 -0.04 2.28 2.21 1sqaA1 PRO 200 HB3 -0.15 0.05 0.10 -0.04 2.02 1.98 1sqaA1 PRO 200 HG2 -0.12 0.07 0.09 -0.04 2.03 2.03 1sqaA1 PRO 200 HG3 -0.19 0.06 0.04 -0.04 2.03 1.91 1sqaA1 PRO 200 HD2 -0.17 0.09 0.24 -0.04 3.68 3.80 1sqaA1 PRO 200 HD3 -0.19 0.29 0.39 -0.04 3.65 4.09 1sqaA1 GLN 201 H -0.25 0.03 -0.31 -0.55 8.47 7.39 1sqaA1 GLN 201 HA -0.11 0.27 0.85 -0.75 4.36 4.61 1sqaA1 GLN 201 HB2 -0.07 -0.06 0.05 -0.04 2.15 2.03 1sqaA1 GLN 201 HB3 -0.00 0.06 0.13 -0.04 2.02 2.16 1sqaA1 GLN 201 HG2 -0.07 -0.06 -0.07 -0.04 2.40 2.17 1sqaA1 GLN 201 HG3 -0.03 0.02 -0.00 -0.04 2.39 2.34 1sqaA1 GLN 201 HE21 -0.00 0.02 -0.07 -0.04 6.97 6.88 1sqaA1 GLN 201 HE22 -0.05 -0.07 -0.18 -0.04 7.69 7.35 1sqaA1 TRP 202 H -0.60 0.78 -0.14 -0.55 7.97 7.46 1sqaA1 TRP 202 HA -0.00 -0.04 0.27 -0.75 4.62 4.09 1sqaA1 TRP 202 HB2 -0.02 0.09 -0.04 -0.04 3.23 3.22 1sqaA1 TRP 202 HB3 -0.02 -0.00 -0.29 -0.04 3.23 2.87 1sqaA1 TRP 202 HD1 -0.02 0.05 -0.20 -0.04 7.22 7.01 1sqaA1 TRP 202 HE1 -0.02 0.02 -0.01 -0.04 10.20 10.16 1sqaA1 TRP 202 HE3 -0.02 0.05 -0.13 -0.04 7.59 7.45 1sqaA1 TRP 202 HZ2 0.04 0.05 -0.03 -0.04 7.44 7.45 1sqaA1 TRP 202 HZ3 -0.02 0.04 -0.32 -0.04 7.13 6.78 1sqaA1 TRP 202 HH2 0.06 0.05 -0.17 -0.04 7.19 7.09 1sqaA1 LYS 203 H 0.01 -0.11 -0.26 -0.55 8.42 7.50 1sqaA1 LYS 203 HA 0.07 0.29 0.95 -0.75 4.32 4.88 1sqaA1 LYS 203 HB2 -0.00 -0.09 -0.07 -0.04 1.87 1.66 1sqaA1 LYS 203 HB3 0.01 -0.00 0.06 -0.04 1.79 1.82 1sqaA1 LYS 203 HG2 0.03 0.05 -0.17 -0.04 1.46 1.32 1sqaA1 LYS 203 HG3 0.01 -0.05 -0.02 -0.04 1.46 1.36 1sqaA1 LYS 203 HD2 0.03 -0.07 0.02 -0.04 1.69 1.63 1sqaA1 LYS 203 HD3 0.05 0.06 0.09 -0.04 1.68 1.83 1sqaA1 LYS 203 HE2 0.07 -0.08 -0.01 -0.04 2.99 2.93 1sqaA1 LYS 203 HE3 0.12 0.21 -0.36 -0.04 2.99 2.92 1sqaA1 THR 204 H 0.01 -0.02 0.09 -0.55 8.28 7.81 1sqaA1 THR 204 HA 0.01 0.34 0.44 -0.75 4.39 4.43 1sqaA1 THR 204 HB -0.02 -0.01 -0.05 -0.04 4.32 4.20 1sqaA1 THR 204 HG23 -0.03 -0.06 0.02 -0.04 1.22 1.10 1sqaA1 ASP 205 H 0.02 0.59 0.14 -0.55 8.40 8.61 1sqaA1 ASP 205 HA 0.07 -0.03 0.56 -0.75 4.63 4.48 1sqaA1 ASP 205 HB2 0.10 0.02 -0.56 -0.04 2.71 2.22 1sqaA1 ASP 205 HB3 0.07 0.07 -0.23 -0.04 2.70 2.57 1sqaA1 SER 206 H 0.10 0.03 0.06 -0.55 8.46 8.10 1sqaA1 SER 206 HA 0.04 0.25 0.72 -0.75 4.49 4.75 1sqaA1 SER 206 HB2 0.04 0.03 -0.02 -0.04 3.95 3.96 1sqaA1 SER 206 HB3 0.10 0.03 -0.01 -0.04 3.93 4.01 1sqaA1 CYS 207 H 0.05 0.35 0.08 -0.55 8.50 8.42 1sqaA1 CYS 207 HA 0.06 0.09 0.41 -0.75 4.58 4.39 1sqaA1 CYS 207 HB2 0.06 0.02 -0.42 -0.04 2.97 2.59 1sqaA1 CYS 207 HB3 0.07 0.21 -0.18 -0.04 2.97 3.03 1sqaA1 GLN 208 H 0.09 0.17 0.05 -0.55 8.47 8.23 1sqaA1 GLN 208 HA 0.12 -0.00 0.50 -0.75 4.36 4.22 1sqaA1 GLN 208 HB2 0.11 0.04 0.14 -0.04 2.15 2.40 1sqaA1 GLN 208 HB3 0.18 0.04 0.07 -0.04 2.02 2.27 1sqaA1 GLN 208 HG2 0.25 0.03 -0.03 -0.04 2.40 2.61 1sqaA1 GLN 208 HG3 0.14 -0.00 0.09 -0.04 2.39 2.57 1sqaA1 GLN 208 HE21 0.09 0.04 -0.03 -0.04 6.97 7.02 1sqaA1 GLN 208 HE22 0.20 0.01 -0.03 -0.04 7.69 7.83 1sqaA1 GLY 209 H 0.15 0.13 0.21 -0.55 8.43 8.37 1sqaA1 GLY 209 HA2 0.03 0.20 0.40 -0.51 4.01 4.13 1sqaA1 GLY 209 HA3 -0.27 0.15 0.58 -0.51 4.01 3.96 1sqaA1 ASP 210 H 0.06 0.57 -0.30 -0.55 8.40 8.18 1sqaA1 ASP 210 HA 0.11 0.12 0.99 -0.75 4.63 5.10 1sqaA1 ASP 210 HB2 0.05 0.07 0.06 -0.04 2.71 2.85 1sqaA1 ASP 210 HB3 0.08 -0.03 0.05 -0.04 2.70 2.75 1sqaA1 SER 211 H 0.07 -0.04 -0.08 -0.55 8.46 7.87 1sqaA1 SER 211 HA 0.05 0.02 0.17 -0.75 4.49 3.98 1sqaA1 SER 211 HB2 0.01 -0.01 0.11 -0.04 3.95 4.02 1sqaA1 SER 211 HB3 -0.15 0.04 0.13 -0.04 3.93 3.92 1sqaA1 GLY 212 H -0.00 0.63 0.28 -0.55 8.43 8.79 1sqaA1 GLY 212 HA2 -0.02 -0.13 0.36 -0.51 4.01 3.71 1sqaA1 GLY 212 HA3 -0.05 0.16 0.27 -0.51 4.01 3.87 1sqaA1 GLY 213 H 0.12 0.38 -0.40 -0.55 8.43 7.99 1sqaA1 GLY 213 HA2 0.21 0.11 0.38 -0.51 4.01 4.20 1sqaA1 GLY 213 HA3 0.31 0.15 0.42 -0.51 4.01 4.38 1sqaA1 PRO 214 HA 0.16 0.19 0.72 -0.51 4.44 5.00 1sqaA1 PRO 214 HB2 0.23 -0.03 -0.07 -0.04 2.28 2.37 1sqaA1 PRO 214 HB3 0.27 0.04 0.06 -0.04 2.02 2.35 1sqaA1 PRO 214 HG2 0.37 -0.06 0.14 -0.04 2.03 2.44 1sqaA1 PRO 214 HG3 0.69 0.04 0.07 -0.04 2.03 2.78 1sqaA1 PRO 214 HD2 0.51 0.19 0.33 -0.04 3.68 4.67 1sqaA1 PRO 214 HD3 0.44 0.28 0.21 -0.04 3.65 4.54 1sqaA1 LEU 215 H 0.07 0.57 0.22 -0.55 8.37 8.68 1sqaA1 LEU 215 HA -0.00 0.38 0.66 -0.75 4.35 4.63 1sqaA1 LEU 215 HB2 -0.29 0.02 -0.13 -0.04 1.64 1.20 1sqaA1 LEU 215 HB3 -0.12 -0.16 0.09 -0.04 1.64 1.41 1sqaA1 LEU 215 HG -0.20 -0.02 -0.34 -0.04 1.64 1.05 1sqaA1 LEU 215 HD13 -0.51 0.02 -0.27 -0.04 0.93 0.12 1sqaA1 LEU 215 HD23 -0.62 -0.01 -0.24 -0.04 0.89 -0.03 1sqaA1 VAL 216 H 0.01 0.77 0.16 -0.55 8.24 8.63 1sqaA1 VAL 216 HA -0.09 0.27 1.06 -0.75 4.13 4.61 1sqaA1 VAL 216 HB 0.07 0.01 0.12 -0.04 2.12 2.28 1sqaA1 VAL 216 HG13 -0.23 0.00 -0.18 -0.04 0.97 0.52 1sqaA1 VAL 216 HG23 -0.15 0.00 -0.18 -0.04 0.95 0.59 1sqaA1 CYS 217 H -0.09 0.53 0.43 -0.55 8.50 8.82 1sqaA1 CYS 217 HA -0.05 0.20 1.12 -0.75 4.58 5.11 1sqaA1 CYS 217 HB2 -0.06 -0.00 0.12 -0.04 2.97 2.98 1sqaA1 CYS 217 HB3 -0.05 0.07 -0.06 -0.04 2.97 2.89 1sqaA1 SER 218 H -0.03 0.22 0.20 -0.55 8.46 8.30 1sqaA1 SER 218 HA -0.04 0.27 0.79 -0.75 4.49 4.75 1sqaA1 SER 218 HB2 -0.02 0.02 0.05 -0.04 3.95 3.97 1sqaA1 SER 218 HB3 -0.02 0.01 0.21 -0.04 3.93 4.09 1sqaA1 LEU 219 H -0.04 0.80 0.24 -0.55 8.37 8.82 1sqaA1 LEU 219 HA -0.03 0.12 1.01 -0.75 4.35 4.70 1sqaA1 LEU 219 HB2 -0.03 -0.02 -0.23 -0.04 1.64 1.32 1sqaA1 LEU 219 HB3 -0.04 0.07 0.03 -0.04 1.64 1.66 1sqaA1 LEU 219 HG -0.02 0.01 -0.29 -0.04 1.64 1.29 1sqaA1 LEU 219 HD13 -0.03 -0.05 -0.02 -0.04 0.93 0.79 1sqaA1 LEU 219 HD23 -0.02 -0.02 -0.19 -0.04 0.89 0.61 1sqaA1 GLN 220 H -0.02 0.17 0.11 -0.55 8.47 8.18 1sqaA1 GLN 220 HA -0.02 0.02 0.33 -0.75 4.36 3.94 1sqaA1 GLN 220 HB2 -0.02 0.20 -0.02 -0.04 2.15 2.27 1sqaA1 GLN 220 HB3 -0.01 0.01 0.17 -0.04 2.02 2.14 1sqaA1 GLN 220 HG2 -0.02 0.00 0.04 -0.04 2.40 2.39 1sqaA1 GLN 220 HG3 -0.02 -0.12 -0.13 -0.04 2.39 2.08 1sqaA1 GLN 220 HE21 -0.01 0.03 -0.06 -0.04 6.97 6.89 1sqaA1 GLN 220 HE22 -0.02 -0.04 -0.08 -0.04 7.69 7.52 1sqaA1 GLY 221 H -0.02 0.02 -0.31 -0.55 8.43 7.58 1sqaA1 GLY 221 HA2 -0.01 -0.03 0.20 -0.51 4.01 3.66 1sqaA1 GLY 221 HA3 -0.01 0.09 0.24 -0.51 4.01 3.82 1sqaA1 ARG 222 H -0.03 0.30 -0.49 -0.55 8.46 7.69 1sqaA1 ARG 222 HA -0.03 0.23 0.82 -0.75 4.34 4.61 1sqaA1 ARG 222 HB2 -0.02 0.04 -0.02 -0.04 1.90 1.85 1sqaA1 ARG 222 HB3 -0.04 0.06 0.05 -0.04 1.80 1.84 1sqaA1 ARG 222 HG2 -0.06 0.29 -0.19 -0.04 1.67 1.66 1sqaA1 ARG 222 HG3 -0.04 -0.06 0.07 -0.04 1.67 1.60 1sqaA1 ARG 222 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1sqaA1 ARG 222 HD3 -0.04 -0.01 -0.07 -0.04 3.22 3.06 1sqaA1 MET 223 H -0.06 0.13 0.07 -0.55 8.47 8.07 1sqaA1 MET 223 HA -0.09 0.16 0.86 -0.75 4.52 4.69 1sqaA1 MET 223 HB2 -0.21 0.00 0.07 -0.04 2.15 1.97 1sqaA1 MET 223 HB3 -0.23 0.00 -0.01 -0.04 2.03 1.75 1sqaA1 MET 223 HG2 -0.03 -0.09 -0.08 -0.04 2.63 2.40 1sqaA1 MET 223 HG3 -0.00 0.04 0.01 -0.04 2.56 2.56 1sqaA1 MET 223 HE3 0.24 0.01 -0.03 -0.04 2.10 2.28 1sqaA1 THR 224 H -0.13 0.38 0.27 -0.55 8.28 8.25 1sqaA1 THR 224 HA -0.13 0.28 0.78 -0.75 4.39 4.57 1sqaA1 THR 224 HB -0.07 -0.09 0.04 -0.04 4.32 4.16 1sqaA1 THR 224 HG23 -0.05 0.02 -0.36 -0.04 1.22 0.78 1sqaA1 LEU 225 H -0.12 0.75 0.13 -0.55 8.37 8.58 1sqaA1 LEU 225 HA -0.12 0.05 0.63 -0.75 4.35 4.15 1sqaA1 LEU 225 HB2 -0.12 0.02 -0.02 -0.04 1.64 1.48 1sqaA1 LEU 225 HB3 -0.05 -0.00 0.15 -0.04 1.64 1.70 1sqaA1 LEU 225 HG 0.01 -0.02 -0.18 -0.04 1.64 1.41 1sqaA1 LEU 225 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1sqaA1 LEU 225 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 1sqaA1 THR 226 H -0.06 0.39 0.35 -0.55 8.28 8.42 1sqaA1 THR 226 HA -0.01 -0.02 0.50 -0.75 4.39 4.11 1sqaA1 THR 226 HB -0.06 0.06 0.12 -0.04 4.32 4.39 1sqaA1 THR 226 HG23 -0.03 -0.03 -0.03 -0.04 1.22 1.10 1sqaA1 GLY 227 H -0.02 0.40 0.19 -0.55 8.43 8.46 1sqaA1 GLY 227 HA2 0.08 0.35 1.07 -0.51 4.01 5.00 1sqaA1 GLY 227 HA3 0.05 -0.07 0.10 -0.51 4.01 3.58 1sqaA1 ILE 228 H 0.16 0.24 0.23 -0.55 8.25 8.32 1sqaA1 ILE 228 HA 0.13 0.33 0.89 -0.75 4.18 4.78 1sqaA1 ILE 228 HB 0.05 -0.17 0.12 -0.04 1.89 1.86 1sqaA1 ILE 228 HG12 0.05 -0.08 -0.10 -0.04 1.49 1.32 1sqaA1 ILE 228 HG13 0.03 0.08 -0.05 -0.04 1.21 1.23 1sqaA1 ILE 228 HG23 0.04 0.09 -0.27 -0.04 0.93 0.75 1sqaA1 ILE 228 HD13 0.08 0.06 -0.25 -0.04 0.88 0.73 1sqaA1 VAL 229 H 0.17 0.74 0.01 -0.55 8.24 8.62 1sqaA1 VAL 229 HA -0.17 0.01 0.35 -0.75 4.13 3.57 1sqaA1 VAL 229 HB 0.07 -0.12 0.03 -0.04 2.12 2.05 1sqaA1 VAL 229 HG13 -0.11 -0.01 -0.35 -0.04 0.97 0.46 1sqaA1 VAL 229 HG23 0.23 0.05 -0.17 -0.04 0.95 1.02 1sqaA1 SER 230 H -0.34 0.38 0.41 -0.55 8.46 8.36 1sqaA1 SER 230 HA 0.13 0.15 1.04 -0.75 4.49 5.05 1sqaA1 SER 230 HB2 0.05 -0.09 0.01 -0.04 3.95 3.88 1sqaA1 SER 230 HB3 -0.04 0.05 0.00 -0.04 3.93 3.90 1sqaA1 TRP 231 H -0.35 0.47 0.32 -0.55 7.97 7.87 1sqaA1 TRP 231 HA -0.23 0.14 0.53 -0.75 4.62 4.31 1sqaA1 TRP 231 HB2 -0.24 0.08 0.14 -0.04 3.23 3.16 1sqaA1 TRP 231 HB3 -0.48 0.06 0.00 -0.04 3.23 2.78 1sqaA1 TRP 231 HD1 -0.16 -0.03 -0.13 -0.04 7.22 6.86 1sqaA1 TRP 231 HE1 -0.13 0.07 -0.00 -0.04 10.20 10.09 1sqaA1 TRP 231 HE3 -0.27 0.04 -0.35 -0.04 7.59 6.98 1sqaA1 TRP 231 HZ2 -0.16 0.03 -0.12 -0.04 7.44 7.15 1sqaA1 TRP 231 HZ3 -0.99 0.03 -0.21 -0.04 7.13 5.92 1sqaA1 TRP 231 HH2 -0.52 0.03 -0.23 -0.04 7.19 6.43 1sqaA1 GLY 232 H 0.25 0.33 0.14 -0.55 8.43 8.61 1sqaA1 GLY 232 HA2 0.05 0.05 0.35 -0.51 4.01 3.95 1sqaA1 GLY 232 HA3 0.04 0.12 0.39 -0.51 4.01 4.04 1sqaA1 ARG 233 H 0.38 0.19 0.03 -0.55 8.46 8.52 1sqaA1 ARG 233 HA 0.15 0.09 0.87 -0.75 4.34 4.70 1sqaA1 ARG 233 HB2 0.32 -0.02 0.06 -0.04 1.90 2.21 1sqaA1 ARG 233 HB3 0.33 0.03 0.12 -0.04 1.80 2.24 1sqaA1 ARG 233 HG2 0.09 0.06 -0.04 -0.04 1.67 1.73 1sqaA1 ARG 233 HG3 0.06 -0.02 -0.23 -0.04 1.67 1.44 1sqaA1 ARG 233 HD2 0.08 -0.01 -0.01 -0.04 3.22 3.24 1sqaA1 ARG 233 HD3 0.04 -0.01 -0.04 -0.04 3.22 3.16 1sqaA1 GLY 234 H 0.07 0.11 0.09 -0.55 8.43 8.16 1sqaA1 GLY 234 HA2 0.05 -0.01 0.27 -0.51 4.01 3.80 1sqaA1 GLY 234 HA3 0.04 0.08 0.50 -0.51 4.01 4.12 1sqaA1 CYS 235 H 0.04 0.21 0.03 -0.55 8.50 8.23 1sqaA1 CYS 235 HA 0.07 0.13 0.32 -0.75 4.58 4.35 1sqaA1 CYS 235 HB2 0.05 -0.10 0.01 -0.04 2.97 2.90 1sqaA1 CYS 235 HB3 0.06 0.11 -0.11 -0.04 2.97 2.99 1sqaA1 ALA 236 H 0.11 0.19 -0.04 -0.55 8.40 8.10 1sqaA1 ALA 236 HA 0.21 0.01 0.19 -0.75 4.34 3.99 1sqaA1 ALA 236 HB3 0.10 0.04 -0.27 -0.04 1.41 1.25 1sqaA1 LEU 237 H 0.05 0.12 -0.27 -0.55 8.37 7.73 1sqaA1 LEU 237 HA -0.05 0.15 0.87 -0.75 4.35 4.57 1sqaA1 LEU 237 HB2 -0.08 0.12 0.02 -0.04 1.64 1.65 1sqaA1 LEU 237 HB3 -0.17 0.07 -0.12 -0.04 1.64 1.38 1sqaA1 LEU 237 HG 0.00 -0.18 0.01 -0.04 1.64 1.43 1sqaA1 LEU 237 HD13 -0.05 0.01 -0.08 -0.04 0.93 0.78 1sqaA1 LEU 237 HD23 -0.02 0.03 -0.02 -0.04 0.89 0.84 1sqaA1 LYS 238 H -0.28 0.12 0.08 -0.55 8.42 7.79 1sqaA1 LYS 238 HA -1.88 0.02 0.29 -0.75 4.32 2.00 1sqaA1 LYS 238 HB2 -0.37 0.03 0.12 -0.04 1.87 1.61 1sqaA1 LYS 238 HB3 -0.43 0.01 0.08 -0.04 1.79 1.41 1sqaA1 LYS 238 HG2 -0.80 0.04 -0.20 -0.04 1.46 0.46 1sqaA1 LYS 238 HG3 -0.92 0.00 0.02 -0.04 1.46 0.53 1sqaA1 LYS 238 HD2 -0.17 0.01 -0.00 -0.04 1.69 1.49 1sqaA1 LYS 238 HD3 -0.25 -0.00 -0.03 -0.04 1.68 1.36 1sqaA1 LYS 238 HE2 -0.19 -0.00 -0.06 -0.04 2.99 2.70 1sqaA1 LYS 238 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.90 1sqaA1 ASP 239 H -3.37 0.09 0.10 -0.55 8.40 4.68 1sqaA1 ASP 239 HA -1.34 -0.08 0.15 -0.75 4.63 2.60 1sqaA1 ASP 239 HB2 -0.64 0.23 0.15 -0.04 2.71 2.41 1sqaA1 ASP 239 HB3 -1.23 -0.05 0.10 -0.04 2.70 1.48 1sqaA1 LYS 240 H -0.85 0.23 -0.39 -0.55 8.42 6.86 1sqaA1 LYS 240 HA -0.50 0.18 0.81 -0.75 4.32 4.05 1sqaA1 LYS 240 HB2 -0.13 0.01 0.03 -0.04 1.87 1.74 1sqaA1 LYS 240 HB3 0.04 -0.06 0.09 -0.04 1.79 1.82 1sqaA1 LYS 240 HG2 -0.33 0.19 -0.30 -0.04 1.46 0.98 1sqaA1 LYS 240 HG3 -0.10 -0.08 -0.11 -0.04 1.46 1.13 1sqaA1 LYS 240 HD2 0.01 -0.14 -0.04 -0.04 1.69 1.47 1sqaA1 LYS 240 HD3 -0.46 0.07 -0.08 -0.04 1.68 1.18 1sqaA1 LYS 240 HE2 -0.31 0.24 0.03 -0.04 2.99 2.91 1sqaA1 LYS 240 HE3 -0.15 -0.14 -0.03 -0.04 2.99 2.63 1sqaA1 PRO 241 HA 0.31 0.04 0.70 -0.51 4.44 4.99 1sqaA1 PRO 241 HB2 0.25 0.02 0.01 -0.04 2.28 2.51 1sqaA1 PRO 241 HB3 0.23 0.03 -0.07 -0.04 2.02 2.16 1sqaA1 PRO 241 HG2 0.44 -0.01 -0.08 -0.04 2.03 2.34 1sqaA1 PRO 241 HG3 0.56 -0.02 -0.14 -0.04 2.03 2.39 1sqaA1 PRO 241 HD2 -0.06 0.11 0.11 -0.04 3.68 3.81 1sqaA1 PRO 241 HD3 -0.11 0.17 -0.44 -0.04 3.65 3.23 1sqaA1 GLY 242 H 0.17 0.19 0.33 -0.55 8.43 8.57 1sqaA1 GLY 242 HA2 -0.11 0.16 0.81 -0.51 4.01 4.36 1sqaA1 GLY 242 HA3 0.01 -0.07 0.37 -0.51 4.01 3.80 1sqaA1 VAL 243 H -0.59 0.80 0.38 -0.55 8.24 8.28 1sqaA1 VAL 243 HA -0.24 0.26 0.90 -0.75 4.13 4.29 1sqaA1 VAL 243 HB -2.32 -0.07 0.01 -0.04 2.12 -0.29 1sqaA1 VAL 243 HG13 -0.60 -0.02 -0.14 -0.04 0.97 0.16 1sqaA1 VAL 243 HG23 -1.23 0.04 -0.27 -0.04 0.95 -0.55 1sqaA1 TYR 244 H 0.02 0.55 0.29 -0.55 8.29 8.60 1sqaA1 TYR 244 HA -0.06 0.16 1.08 -0.75 4.56 4.99 1sqaA1 TYR 244 HB2 -0.02 0.01 -0.07 -0.04 3.06 2.94 1sqaA1 TYR 244 HB3 -0.00 -0.05 -0.10 -0.04 2.98 2.78 1sqaA1 TYR 244 HD2 -0.03 0.13 -0.50 -0.04 7.15 6.71 1sqaA1 TYR 244 HE2 -0.00 0.06 -0.20 -0.04 6.85 6.67 1sqaA1 THR 245 H 0.09 0.39 0.25 -0.55 8.28 8.47 1sqaA1 THR 245 HA 0.11 0.05 0.60 -0.75 4.39 4.39 1sqaA1 THR 245 HB 0.03 -0.04 0.15 -0.04 4.32 4.42 1sqaA1 THR 245 HG23 -0.14 -0.01 -0.14 -0.04 1.22 0.90 1sqaA1 ARG 246 H 0.19 0.55 0.33 -0.55 8.46 8.98 1sqaA1 ARG 246 HA 0.11 0.20 0.74 -0.75 4.34 4.64 1sqaA1 ARG 246 HB2 0.09 -0.01 -0.13 -0.04 1.90 1.80 1sqaA1 ARG 246 HB3 0.12 0.14 0.06 -0.04 1.80 2.07 1sqaA1 ARG 246 HG2 0.09 -0.20 -0.09 -0.04 1.67 1.43 1sqaA1 ARG 246 HG3 0.06 0.04 -0.04 -0.04 1.67 1.69 1sqaA1 ARG 246 HD2 0.04 -0.05 -0.05 -0.04 3.22 3.12 1sqaA1 ARG 246 HD3 0.04 0.02 -0.10 -0.04 3.22 3.14 1sqaA1 VAL 247 H 0.11 0.63 0.24 -0.55 8.24 8.67 1sqaA1 VAL 247 HA 0.24 -0.03 0.13 -0.75 4.13 3.72 1sqaA1 VAL 247 HB 0.06 0.14 0.17 -0.04 2.12 2.45 1sqaA1 VAL 247 HG13 0.09 -0.01 -0.04 -0.04 0.97 0.96 1sqaA1 VAL 247 HG23 0.07 0.03 -0.15 -0.04 0.95 0.86 1sqaA1 SER 248 H 0.08 0.15 -0.27 -0.55 8.46 7.86 1sqaA1 SER 248 HA 0.01 0.11 -0.01 -0.75 4.49 3.84 1sqaA1 SER 248 HB2 -0.05 0.01 -0.04 -0.04 3.95 3.82 1sqaA1 SER 248 HB3 0.00 0.06 -0.03 -0.04 3.93 3.92 1sqaA1 HIS 249 H 0.15 0.54 -0.30 -0.55 8.41 8.26 1sqaA1 HIS 249 HA -0.17 0.06 0.65 -0.75 4.63 4.41 1sqaA1 HIS 249 HB2 -0.15 -0.03 0.09 -0.04 3.26 3.14 1sqaA1 HIS 249 HB3 -0.26 0.18 0.13 -0.04 3.20 3.20 1sqaA1 HIS 249 HD2 -2.57 -0.01 -0.18 -0.04 6.97 4.16 1sqaA1 HIS 249 HE1 -0.12 -0.00 0.02 -0.04 7.75 7.60 1sqaA1 PHE 250 H 0.24 0.66 -0.03 -0.55 8.34 8.65 1sqaA1 PHE 250 HA 0.05 0.12 0.78 -0.75 4.62 4.81 1sqaA1 PHE 250 HB2 0.13 0.12 0.10 -0.04 3.15 3.46 1sqaA1 PHE 250 HB3 0.24 -0.08 0.12 -0.04 3.06 3.31 1sqaA1 PHE 250 HD2 0.05 0.07 -0.08 -0.04 7.28 7.29 1sqaA1 PHE 250 HE2 -0.11 0.03 -0.00 -0.04 7.38 7.26 1sqaA1 PHE 250 HZ -0.08 -0.09 0.02 -0.04 7.32 7.13 1sqaA1 LEU 251 H -0.00 0.28 -0.39 -0.55 8.37 7.71 1sqaA1 LEU 251 HA 0.07 0.01 0.06 -0.75 4.35 3.73 1sqaA1 LEU 251 HB2 -0.08 0.04 0.03 -0.04 1.64 1.59 1sqaA1 LEU 251 HB3 -0.04 -0.02 -0.04 -0.04 1.64 1.50 1sqaA1 LEU 251 HG -0.02 0.05 -0.08 -0.04 1.64 1.55 1sqaA1 LEU 251 HD13 -0.07 0.02 -0.13 -0.04 0.93 0.71 1sqaA1 LEU 251 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 1sqaA1 PRO 252 HA -0.01 0.10 0.67 -0.51 4.44 4.68 1sqaA1 PRO 252 HB2 0.02 0.01 0.04 -0.04 2.28 2.30 1sqaA1 PRO 252 HB3 -0.01 0.04 0.07 -0.04 2.02 2.07 1sqaA1 PRO 252 HG2 -0.11 0.07 0.05 -0.04 2.03 2.00 1sqaA1 PRO 252 HG3 -0.06 0.03 0.05 -0.04 2.03 2.00 1sqaA1 PRO 252 HD2 -0.11 0.21 -0.18 -0.04 3.68 3.56 1sqaA1 PRO 252 HD3 -0.11 0.09 0.03 -0.04 3.65 3.62 1sqaA1 TRP 253 H 0.27 0.18 -0.19 -0.55 7.97 7.69 1sqaA1 TRP 253 HA 0.11 0.05 0.35 -0.75 4.62 4.38 1sqaA1 TRP 253 HB2 0.23 -0.03 0.08 -0.04 3.23 3.47 1sqaA1 TRP 253 HB3 0.27 0.11 0.11 -0.04 3.23 3.68 1sqaA1 TRP 253 HD1 -0.04 -0.00 0.02 -0.04 7.22 7.15 1sqaA1 TRP 253 HE1 -0.63 -0.04 0.05 -0.04 10.20 9.53 1sqaA1 TRP 253 HE3 0.06 0.05 -0.23 -0.04 7.59 7.43 1sqaA1 TRP 253 HZ2 -0.42 0.13 -0.33 -0.04 7.44 6.78 1sqaA1 TRP 253 HZ3 -0.07 0.02 -0.28 -0.04 7.13 6.76 1sqaA1 TRP 253 HH2 -0.13 -0.01 -0.35 -0.04 7.19 6.66 1sqaA1 ILE 254 H 0.25 0.62 -0.10 -0.55 8.25 8.47 1sqaA1 ILE 254 HA -0.21 0.02 0.28 -0.75 4.18 3.52 1sqaA1 ILE 254 HB 0.09 0.06 0.01 -0.04 1.89 2.01 1sqaA1 ILE 254 HG12 0.25 -0.02 -0.08 -0.04 1.49 1.60 1sqaA1 ILE 254 HG13 0.53 0.01 -0.07 -0.04 1.21 1.64 1sqaA1 ILE 254 HG23 -0.07 -0.00 -0.23 -0.04 0.93 0.58 1sqaA1 ILE 254 HD13 0.16 -0.01 -0.13 -0.04 0.88 0.86 1sqaA1 ARG 255 H -0.05 0.48 -0.18 -0.55 8.46 8.15 1sqaA1 ARG 255 HA -0.17 0.02 0.26 -0.75 4.34 3.69 1sqaA1 ARG 255 HB2 -0.08 -0.06 0.09 -0.04 1.90 1.81 1sqaA1 ARG 255 HB3 -0.07 0.20 0.21 -0.04 1.80 2.10 1sqaA1 ARG 255 HG2 -0.10 0.06 -0.37 -0.04 1.67 1.22 1sqaA1 ARG 255 HG3 -0.09 -0.04 -0.02 -0.04 1.67 1.48 1sqaA1 ARG 255 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.09 1sqaA1 ARG 255 HD3 -0.05 0.01 0.01 -0.04 3.22 3.14 1sqaA1 SER 256 H -0.18 0.27 -0.41 -0.55 8.46 7.61 1sqaA1 SER 256 HA -0.20 0.07 0.36 -0.75 4.49 3.96 1sqaA1 SER 256 HB2 -0.16 -0.07 0.06 -0.04 3.95 3.74 1sqaA1 SER 256 HB3 -0.16 0.18 0.15 -0.04 3.93 4.06 1sqaA1 HIS 257 H -0.41 0.40 -0.19 -0.55 8.41 7.66 1sqaA1 HIS 257 HA -0.36 0.13 0.76 -0.75 4.63 4.42 1sqaA1 HIS 257 HB2 -1.00 0.03 -0.01 -0.04 3.26 2.25 1sqaA1 HIS 257 HB3 -0.55 -0.08 0.11 -0.04 3.20 2.64 1sqaA1 HIS 257 HD2 -0.23 -0.01 0.02 -0.04 6.97 6.70 1sqaA1 HIS 257 HE1 -0.28 -0.09 0.01 -0.04 7.75 7.35 1sqaA1 THR 258 H -0.43 0.25 -0.57 -0.55 8.28 6.98 1sqaA1 THR 258 HA -1.09 0.23 0.86 -0.75 4.39 3.64 1sqaA1 THR 258 HB -0.86 -0.09 0.01 -0.04 4.32 3.34 1sqaA1 THR 258 HG23 -1.54 -0.02 -0.15 -0.04 1.22 -0.53