============================================================================= 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. HIS 6 0.900 27.329 37.421 9.111 -99.200 -91.000 HIS 11 0.900 25.120 27.405 4.951 -99.200 -91.000 PHE 25 1.000 35.415 28.071 5.850 -99.200 -91.000 HIS 32 0.900 51.095 29.367 5.233 -99.200 -91.000 TYR 37 0.840 33.552 28.328 12.178 -99.200 -91.000 TYR 51 0.840 46.989 26.134 17.058 -99.200 -91.000 HIS 55 0.900 50.268 30.258 9.497 -99.200 -91.000 TYR 59 0.840 54.278 17.206 4.386 -99.200 -91.000 TYR 67 0.840 43.254 25.350 0.394 -99.200 -91.000 PHE 70 1.000 39.834 21.142 -7.430 -99.200 -91.000 HIS 72 0.900 50.914 25.133 -13.917 -99.200 -91.000 TYR 75 0.840 52.346 25.970 -4.659 -99.200 -91.000 TYR 79 0.840 54.765 22.090 -0.535 -99.200 -91.000 TRP 80 1.040 58.054 16.431 -2.746 -99.200 -91.000 TRP6 80 1.020 55.766 16.531 -2.146 -99.200 -91.000 HIS 83 0.900 57.676 24.495 0.875 -99.200 -91.000 HIS 85 0.900 64.363 21.203 8.057 -99.200 -91.000 PHE 102 1.000 53.092 16.215 -9.793 -99.200 -91.000 HIS 107 0.900 43.513 8.432 -7.848 -99.200 -91.000 PHE 132 1.000 35.284 23.788 -6.712 -99.200 -91.000 HIS 135 0.900 36.074 34.637 -11.496 -99.200 -91.000 TYR 140 0.840 37.613 31.471 1.884 -99.200 -91.000 PHE 176 1.000 23.248 32.640 -4.723 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ysqA1 SER 5 HA 0.09 -0.04 0.17 -0.75 4.49 3.95 1ysqA1 SER 5 HB2 0.08 0.03 -0.02 -0.04 3.95 4.00 1ysqA1 SER 5 HB3 0.10 0.02 0.00 -0.04 3.93 4.01 1ysqA1 LEU 6 H 0.05 0.26 0.10 -0.55 8.37 8.24 1ysqA1 LEU 6 HA 0.06 0.10 0.42 -0.75 4.35 4.18 1ysqA1 LEU 6 HB2 0.03 -0.06 0.14 -0.04 1.64 1.72 1ysqA1 LEU 6 HB3 0.03 0.06 0.01 -0.04 1.64 1.70 1ysqA1 LEU 6 HG 0.04 0.01 0.10 -0.04 1.64 1.75 1ysqA1 LEU 6 HD13 0.02 0.01 0.03 -0.04 0.93 0.95 1ysqA1 LEU 6 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 1ysqA1 ASN 7 H 0.04 0.14 -0.05 -0.55 8.53 8.11 1ysqA1 ASN 7 HA 0.04 0.11 0.39 -0.75 4.76 4.56 1ysqA1 ASN 7 HB2 0.04 -0.02 0.05 -0.04 2.88 2.91 1ysqA1 ASN 7 HB3 0.04 0.07 -0.00 -0.04 2.79 2.85 1ysqA1 ASN 7 HD21 0.02 0.01 0.02 -0.04 7.03 7.05 1ysqA1 ASN 7 HD22 0.03 0.03 0.02 -0.04 7.74 7.78 1ysqA1 ILE 8 H 0.01 0.09 -0.27 -0.55 8.25 7.53 1ysqA1 ILE 8 HA -0.07 0.09 0.43 -0.75 4.18 3.87 1ysqA1 ILE 8 HB -0.18 -0.01 0.02 -0.04 1.89 1.68 1ysqA1 ILE 8 HG12 -1.31 0.01 -0.08 -0.04 1.49 0.07 1ysqA1 ILE 8 HG13 -0.16 -0.03 -0.12 -0.04 1.21 0.86 1ysqA1 ILE 8 HG23 -0.16 0.00 -0.05 -0.04 0.93 0.68 1ysqA1 ILE 8 HD13 -0.14 0.01 -0.03 -0.04 0.88 0.67 1ysqA1 ILE 9 H 0.02 0.65 -0.16 -0.55 8.25 8.21 1ysqA1 ILE 9 HA -0.19 -0.05 0.44 -0.75 4.18 3.62 1ysqA1 ILE 9 HB 0.08 0.09 0.15 -0.04 1.89 2.17 1ysqA1 ILE 9 HG12 0.14 -0.08 -0.06 -0.04 1.49 1.45 1ysqA1 ILE 9 HG13 0.13 -0.06 -0.04 -0.04 1.21 1.19 1ysqA1 ILE 9 HG23 0.11 -0.03 -0.01 -0.04 0.93 0.96 1ysqA1 ILE 9 HD13 0.18 -0.01 -0.09 -0.04 0.88 0.92 1ysqA1 HIS 10 H 0.10 0.56 -0.17 -0.55 8.41 8.35 1ysqA1 HIS 10 HA -0.03 0.01 0.40 -0.75 4.63 4.26 1ysqA1 HIS 10 HB2 -0.01 0.05 0.10 -0.04 3.26 3.37 1ysqA1 HIS 10 HB3 -0.02 0.06 0.02 -0.04 3.20 3.22 1ysqA1 HIS 10 HD2 -0.01 -0.02 0.10 -0.04 6.97 7.00 1ysqA1 HIS 10 HE1 -0.01 -0.01 0.03 -0.04 7.75 7.72 1ysqA1 ILE 11 H 0.00 0.41 -0.25 -0.55 8.25 7.86 1ysqA1 ILE 11 HA -0.07 0.04 0.62 -0.75 4.18 4.02 1ysqA1 ILE 11 HB -0.08 0.07 0.14 -0.04 1.89 1.98 1ysqA1 ILE 11 HG12 0.03 -0.02 0.11 -0.04 1.49 1.57 1ysqA1 ILE 11 HG13 0.04 0.17 -0.02 -0.04 1.21 1.37 1ysqA1 ILE 11 HG23 -0.06 -0.02 -0.12 -0.04 0.93 0.68 1ysqA1 ILE 11 HD13 0.00 -0.03 -0.09 -0.04 0.88 0.72 1ysqA1 ALA 12 H -0.22 0.59 -0.12 -0.55 8.40 8.09 1ysqA1 ALA 12 HA -0.17 0.03 0.31 -0.75 4.34 3.76 1ysqA1 ALA 12 HB3 -0.75 -0.02 0.01 -0.04 1.41 0.61 1ysqA1 ALA 13 H -0.29 0.81 -0.06 -0.55 8.40 8.32 1ysqA1 ALA 13 HA -0.40 -0.10 0.14 -0.75 4.34 3.22 1ysqA1 ALA 13 HB3 -0.05 0.01 -0.15 -0.04 1.41 1.18 1ysqA1 PRO 14 HA -0.14 -0.03 0.42 -0.51 4.44 4.18 1ysqA1 PRO 14 HB2 -0.51 0.04 -0.02 -0.04 2.28 1.75 1ysqA1 PRO 14 HB3 -0.23 0.00 0.09 -0.04 2.02 1.85 1ysqA1 PRO 14 HG2 -0.28 0.11 0.07 -0.04 2.03 1.89 1ysqA1 PRO 14 HG3 -0.21 0.11 0.08 -0.04 2.03 1.97 1ysqA1 PRO 14 HD2 -0.22 0.30 -0.42 -0.04 3.68 3.30 1ysqA1 PRO 14 HD3 -0.22 0.19 -0.02 -0.04 3.65 3.56 1ysqA1 HIS 15 H -0.23 0.43 -0.20 -0.55 8.41 7.86 1ysqA1 HIS 15 HA -0.08 0.03 0.50 -0.75 4.63 4.33 1ysqA1 HIS 15 HB2 -0.20 0.17 0.15 -0.04 3.26 3.34 1ysqA1 HIS 15 HB3 -0.12 -0.04 0.05 -0.04 3.20 3.05 1ysqA1 HIS 15 HD2 -0.16 0.28 0.09 -0.04 6.97 7.14 1ysqA1 HIS 15 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.62 1ysqA1 LEU 16 H -0.14 0.56 -0.06 -0.55 8.37 8.19 1ysqA1 LEU 16 HA -0.04 0.03 0.46 -0.75 4.35 4.04 1ysqA1 LEU 16 HB2 -0.19 0.06 -0.03 -0.04 1.64 1.43 1ysqA1 LEU 16 HB3 0.04 -0.05 -0.10 -0.04 1.64 1.49 1ysqA1 LEU 16 HG -0.41 0.13 -0.10 -0.04 1.64 1.22 1ysqA1 LEU 16 HD13 -1.10 -0.01 -0.21 -0.04 0.93 -0.44 1ysqA1 LEU 16 HD23 -0.17 -0.01 -0.12 -0.04 0.89 0.55 1ysqA1 GLU 17 H -0.01 0.71 -0.09 -0.55 8.60 8.66 1ysqA1 GLU 17 HA 0.04 0.01 0.44 -0.75 4.29 4.03 1ysqA1 GLU 17 HB2 -0.03 0.14 0.14 -0.04 2.09 2.30 1ysqA1 GLU 17 HB3 -0.00 -0.04 -0.02 -0.04 1.99 1.88 1ysqA1 GLU 17 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 1ysqA1 GLU 17 HG3 0.09 0.14 0.03 -0.04 2.34 2.56 1ysqA1 ALA 18 H -0.04 0.55 -0.18 -0.55 8.40 8.18 1ysqA1 ALA 18 HA -0.02 -0.01 0.49 -0.75 4.34 4.04 1ysqA1 ALA 18 HB3 -0.02 0.05 0.14 -0.04 1.41 1.54 1ysqA1 LEU 19 H 0.00 0.48 -0.24 -0.55 8.37 8.07 1ysqA1 LEU 19 HA 0.00 0.01 0.43 -0.75 4.35 4.04 1ysqA1 LEU 19 HB2 0.00 0.05 0.08 -0.04 1.64 1.73 1ysqA1 LEU 19 HB3 0.00 0.10 0.14 -0.04 1.64 1.84 1ysqA1 LEU 19 HG 0.01 -0.03 -0.21 -0.04 1.64 1.37 1ysqA1 LEU 19 HD13 0.00 0.01 -0.16 -0.04 0.93 0.75 1ysqA1 LEU 19 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.78 1ysqA1 ASN 20 H 0.02 0.58 -0.12 -0.55 8.53 8.46 1ysqA1 ASN 20 HA 0.02 0.08 0.46 -0.75 4.76 4.56 1ysqA1 ASN 20 HB2 0.04 -0.02 0.11 -0.04 2.88 2.96 1ysqA1 ASN 20 HB3 0.02 0.12 0.21 -0.04 2.79 3.11 1ysqA1 ASN 20 HD21 0.01 0.23 -0.19 -0.04 7.03 7.03 1ysqA1 ASN 20 HD22 0.01 0.33 -0.01 -0.04 7.74 8.04 1ysqA1 ILE 21 H 0.00 0.63 -0.10 -0.55 8.25 8.23 1ysqA1 ILE 21 HA 0.00 -0.02 0.49 -0.75 4.18 3.90 1ysqA1 ILE 21 HB -0.00 0.11 0.17 -0.04 1.89 2.12 1ysqA1 ILE 21 HG12 -0.00 0.26 0.07 -0.04 1.49 1.78 1ysqA1 ILE 21 HG13 -0.01 -0.06 0.00 -0.04 1.21 1.11 1ysqA1 ILE 21 HG23 -0.00 -0.02 -0.07 -0.04 0.93 0.80 1ysqA1 ILE 21 HD13 -0.00 -0.03 -0.02 -0.04 0.88 0.79 1ysqA1 ALA 22 H 0.00 0.55 -0.10 -0.55 8.40 8.30 1ysqA1 ALA 22 HA 0.00 0.01 0.37 -0.75 4.34 3.96 1ysqA1 ALA 22 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 1ysqA1 THR 23 H 0.00 0.59 -0.06 -0.55 8.28 8.27 1ysqA1 THR 23 HA 0.00 0.15 0.71 -0.75 4.39 4.50 1ysqA1 THR 23 HB 0.00 -0.09 0.07 -0.04 4.32 4.26 1ysqA1 THR 23 HG23 0.00 0.03 0.01 -0.04 1.22 1.21 1ysqA1 GLY 24 H 0.00 0.54 -0.12 -0.55 8.43 8.30 1ysqA1 GLY 24 HA2 0.00 0.00 0.47 -0.51 4.01 3.98 1ysqA1 GLY 24 HA3 0.00 0.03 0.62 -0.51 4.01 4.16 1ysqA1 GLU 25 H 0.01 0.12 -0.26 -0.55 8.60 7.92 1ysqA1 GLU 25 HA 0.01 0.06 0.73 -0.75 4.29 4.33 1ysqA1 GLU 25 HB2 0.01 0.01 -0.07 -0.04 2.09 1.99 1ysqA1 GLU 25 HB3 0.01 0.19 0.13 -0.04 1.99 2.28 1ysqA1 GLU 25 HG2 0.00 0.21 -0.17 -0.04 2.34 2.35 1ysqA1 GLU 25 HG3 0.00 -0.04 -0.07 -0.04 2.34 2.19 1ysqA1 THR 26 H 0.01 0.16 0.24 -0.55 8.28 8.14 1ysqA1 THR 26 HA 0.01 0.32 0.47 -0.75 4.39 4.44 1ysqA1 THR 26 HB 0.01 -0.13 0.25 -0.04 4.32 4.41 1ysqA1 THR 26 HG23 0.02 -0.01 -0.19 -0.04 1.22 1.00 1ysqA1 ILE 27 H 0.04 0.50 0.34 -0.55 8.25 8.57 1ysqA1 ILE 27 HA 0.05 0.29 1.10 -0.75 4.18 4.86 1ysqA1 ILE 27 HB 0.10 -0.10 0.13 -0.04 1.89 1.98 1ysqA1 ILE 27 HG12 0.03 0.15 -0.03 -0.04 1.49 1.60 1ysqA1 ILE 27 HG13 0.04 0.02 -0.04 -0.04 1.21 1.19 1ysqA1 ILE 27 HG23 0.08 -0.00 -0.09 -0.04 0.93 0.88 1ysqA1 ILE 27 HD13 0.02 0.03 -0.29 -0.04 0.88 0.60 1ysqA1 ASN 28 H 0.07 0.70 0.35 -0.55 8.53 9.11 1ysqA1 ASN 28 HA 0.13 0.22 0.98 -0.75 4.76 5.34 1ysqA1 ASN 28 HB2 0.05 -0.11 -0.02 -0.04 2.88 2.75 1ysqA1 ASN 28 HB3 0.05 -0.01 -0.06 -0.04 2.79 2.73 1ysqA1 ASN 28 HD21 0.02 -0.03 -0.25 -0.04 7.03 6.72 1ysqA1 ASN 28 HD22 0.02 -0.04 -0.32 -0.04 7.74 7.36 1ysqA1 PHE 29 H 0.25 0.56 0.27 -0.55 8.34 8.88 1ysqA1 PHE 29 HA 0.02 0.29 1.03 -0.75 4.62 5.21 1ysqA1 PHE 29 HB2 0.01 -0.00 -0.19 -0.04 3.15 2.93 1ysqA1 PHE 29 HB3 0.10 -0.06 0.09 -0.04 3.06 3.15 1ysqA1 PHE 29 HD2 -0.08 -0.01 -0.09 -0.04 7.28 7.06 1ysqA1 PHE 29 HE2 -0.21 -0.03 -0.20 -0.04 7.38 6.90 1ysqA1 PHE 29 HZ -0.47 -0.01 -0.12 -0.04 7.32 6.69 1ysqA1 SER 30 H -0.23 0.59 0.32 -0.55 8.46 8.59 1ysqA1 SER 30 HA -0.08 0.15 1.24 -0.75 4.49 5.04 1ysqA1 SER 30 HB2 0.02 0.08 -0.08 -0.04 3.95 3.94 1ysqA1 SER 30 HB3 -0.01 -0.13 -0.23 -0.04 3.93 3.53 1ysqA1 SER 31 H -0.05 0.42 0.38 -0.55 8.46 8.66 1ysqA1 SER 31 HA -0.13 0.31 0.93 -0.75 4.49 4.84 1ysqA1 SER 31 HB2 -0.20 0.12 0.19 -0.04 3.95 4.02 1ysqA1 SER 31 HB3 0.15 -0.03 0.10 -0.04 3.93 4.11 1ysqA1 ARG 32 H -0.57 0.50 0.24 -0.55 8.46 8.07 1ysqA1 ARG 32 HA -0.63 0.12 0.98 -0.75 4.34 4.06 1ysqA1 ARG 32 HB2 -1.87 0.06 0.02 -0.04 1.90 0.08 1ysqA1 ARG 32 HB3 -0.65 -0.02 0.12 -0.04 1.80 1.21 1ysqA1 ARG 32 HG2 -0.49 -0.02 -0.12 -0.04 1.67 1.00 1ysqA1 ARG 32 HG3 -0.83 -0.03 -0.07 -0.04 1.67 0.69 1ysqA1 ARG 32 HD2 -0.43 0.05 -0.04 -0.04 3.22 2.77 1ysqA1 ARG 32 HD3 -0.36 -0.10 -0.03 -0.04 3.22 2.69 1ysqA1 GLU 33 H -0.47 0.68 0.07 -0.55 8.60 8.34 1ysqA1 GLU 33 HA -0.27 0.15 0.69 -0.75 4.29 4.12 1ysqA1 GLU 33 HB2 -0.25 0.03 -0.09 -0.04 2.09 1.74 1ysqA1 GLU 33 HB3 -0.74 -0.00 0.06 -0.04 1.99 1.27 1ysqA1 GLU 33 HG2 -0.16 -0.06 -0.03 -0.04 2.34 2.05 1ysqA1 GLU 33 HG3 -0.10 0.02 0.01 -0.04 2.34 2.23 1ysqA1 ASP 34 H -0.22 0.18 -0.12 -0.55 8.40 7.69 1ysqA1 ASP 34 HA -0.05 0.05 0.32 -0.75 4.63 4.20 1ysqA1 ASP 34 HB2 -0.01 0.01 -0.10 -0.04 2.71 2.58 1ysqA1 ASP 34 HB3 0.01 0.07 0.07 -0.04 2.70 2.81 1ysqA1 ASP 35 H 0.13 0.19 0.24 -0.55 8.40 8.41 1ysqA1 ASP 35 HA 0.27 0.14 0.55 -0.75 4.63 4.83 1ysqA1 ASP 35 HB2 0.35 -0.03 0.17 -0.04 2.71 3.16 1ysqA1 ASP 35 HB3 0.37 -0.01 0.06 -0.04 2.70 3.08 1ysqA1 HIS 36 H -0.32 0.39 -0.44 -0.55 8.41 7.50 1ysqA1 HIS 36 HA 0.05 0.06 0.57 -0.75 4.63 4.56 1ysqA1 HIS 36 HB2 -0.01 0.05 -0.08 -0.04 3.26 3.18 1ysqA1 HIS 36 HB3 0.08 0.01 -0.15 -0.04 3.20 3.09 1ysqA1 HIS 36 HD2 -0.68 0.03 -0.25 -0.04 6.97 6.02 1ysqA1 HIS 36 HE1 0.01 -0.06 -0.01 -0.04 7.75 7.65 1ysqA1 ALA 37 H 0.09 0.55 0.18 -0.55 8.40 8.68 1ysqA1 ALA 37 HA -0.05 0.25 0.86 -0.75 4.34 4.64 1ysqA1 ALA 37 HB3 0.13 -0.03 -0.08 -0.04 1.41 1.39 1ysqA1 ILE 38 H -0.07 0.69 0.24 -0.55 8.25 8.56 1ysqA1 ILE 38 HA 0.04 0.35 0.99 -0.75 4.18 4.80 1ysqA1 ILE 38 HB -0.03 -0.09 0.05 -0.04 1.89 1.77 1ysqA1 ILE 38 HG12 -0.28 0.06 -0.17 -0.04 1.49 1.06 1ysqA1 ILE 38 HG13 -0.19 -0.05 -0.27 -0.04 1.21 0.65 1ysqA1 ILE 38 HG23 0.11 0.03 -0.26 -0.04 0.93 0.77 1ysqA1 ILE 38 HD13 -0.04 0.01 -0.10 -0.04 0.88 0.70 1ysqA1 LEU 39 H 0.02 0.73 0.11 -0.55 8.37 8.68 1ysqA1 LEU 39 HA 0.02 0.08 0.63 -0.75 4.35 4.34 1ysqA1 LEU 39 HB2 -0.04 -0.03 0.01 -0.04 1.64 1.54 1ysqA1 LEU 39 HB3 -0.06 0.03 0.22 -0.04 1.64 1.78 1ysqA1 LEU 39 HG 0.04 -0.04 -0.37 -0.04 1.64 1.23 1ysqA1 LEU 39 HD13 0.05 0.04 -0.08 -0.04 0.93 0.91 1ysqA1 LEU 39 HD23 -0.04 0.01 -0.26 -0.04 0.89 0.56 1ysqA1 ILE 40 H 0.06 0.46 0.47 -0.55 8.25 8.68 1ysqA1 ILE 40 HA 0.10 0.09 0.71 -0.75 4.18 4.33 1ysqA1 ILE 40 HB 0.13 -0.00 0.08 -0.04 1.89 2.06 1ysqA1 ILE 40 HG12 -0.05 0.02 -0.03 -0.04 1.49 1.39 1ysqA1 ILE 40 HG13 0.26 0.04 -0.19 -0.04 1.21 1.27 1ysqA1 ILE 40 HG23 0.06 0.02 -0.09 -0.04 0.93 0.88 1ysqA1 ILE 40 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.71 1ysqA1 TYR 41 H 0.22 0.30 0.05 -0.55 8.29 8.30 1ysqA1 TYR 41 HA 0.08 0.10 0.67 -0.75 4.56 4.66 1ysqA1 TYR 41 HB2 0.16 0.14 -0.30 -0.04 3.06 3.02 1ysqA1 TYR 41 HB3 0.31 -0.05 -0.04 -0.04 2.98 3.15 1ysqA1 TYR 41 HD2 0.06 -0.00 -0.21 -0.04 7.15 6.95 1ysqA1 TYR 41 HE2 -0.03 0.08 -0.13 -0.04 6.85 6.73 1ysqA1 LYS 42 H -0.30 0.29 0.13 -0.55 8.42 7.99 1ysqA1 LYS 42 HA 0.07 0.29 0.81 -0.75 4.32 4.73 1ysqA1 LYS 42 HB2 0.03 -0.07 -0.29 -0.04 1.87 1.50 1ysqA1 LYS 42 HB3 -0.02 -0.03 -0.07 -0.04 1.79 1.63 1ysqA1 LYS 42 HG2 -0.00 0.08 -0.32 -0.04 1.46 1.18 1ysqA1 LYS 42 HG3 0.03 -0.04 -0.11 -0.04 1.46 1.30 1ysqA1 LYS 42 HD2 0.02 -0.12 -0.46 -0.04 1.69 1.09 1ysqA1 LYS 42 HD3 0.02 0.03 -0.21 -0.04 1.68 1.48 1ysqA1 LYS 42 HE2 0.02 0.03 -0.19 -0.04 2.99 2.81 1ysqA1 LYS 42 HE3 0.02 -0.16 -0.18 -0.04 2.99 2.63 1ysqA1 LEU 43 H 0.02 0.67 0.29 -0.55 8.37 8.80 1ysqA1 LEU 43 HA -0.09 0.13 0.92 -0.75 4.35 4.55 1ysqA1 LEU 43 HB2 0.03 -0.07 0.16 -0.04 1.64 1.72 1ysqA1 LEU 43 HB3 -0.01 0.13 0.03 -0.04 1.64 1.75 1ysqA1 LEU 43 HG -0.02 -0.09 -0.27 -0.04 1.64 1.22 1ysqA1 LEU 43 HD13 0.14 0.00 -0.19 -0.04 0.93 0.84 1ysqA1 LEU 43 HD23 -0.12 0.03 -0.01 -0.04 0.89 0.75 1ysqA1 GLU 44 H -0.03 0.11 0.08 -0.55 8.60 8.22 1ysqA1 GLU 44 HA 0.00 0.01 0.53 -0.75 4.29 4.08 1ysqA1 GLU 44 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 1ysqA1 GLU 44 HB3 -0.00 0.13 0.08 -0.04 1.99 2.16 1ysqA1 GLU 44 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 1ysqA1 GLU 44 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 1ysqA1 PRO 45 HA 0.01 0.06 0.07 -0.51 4.44 4.07 1ysqA1 PRO 45 HB2 0.00 0.19 -0.05 -0.04 2.28 2.39 1ysqA1 PRO 45 HB3 0.01 -0.22 0.16 -0.04 2.02 1.92 1ysqA1 PRO 45 HG2 0.00 0.11 -0.09 -0.04 2.03 2.01 1ysqA1 PRO 45 HG3 0.01 0.18 -0.17 -0.04 2.03 2.00 1ysqA1 PRO 45 HD2 0.00 0.04 0.21 -0.04 3.68 3.89 1ysqA1 PRO 45 HD3 0.01 0.02 0.23 -0.04 3.65 3.87 1ysqA1 THR 46 H 0.00 0.19 0.07 -0.55 8.28 7.99 1ysqA1 THR 46 HA -0.00 0.17 0.83 -0.75 4.39 4.63 1ysqA1 THR 46 HB -0.00 -0.00 0.09 -0.04 4.32 4.36 1ysqA1 THR 46 HG23 -0.00 0.01 -0.07 -0.04 1.22 1.12 1ysqA1 THR 47 H 0.00 0.07 0.26 -0.55 8.28 8.07 1ysqA1 THR 47 HA 0.00 0.15 0.60 -0.75 4.39 4.39 1ysqA1 THR 47 HB 0.00 -0.03 0.10 -0.04 4.32 4.36 1ysqA1 THR 47 HG23 -0.00 -0.00 0.03 -0.04 1.22 1.20 1ysqA1 GLY 48 H 0.00 0.32 0.09 -0.55 8.43 8.30 1ysqA1 GLY 48 HA2 0.00 -0.05 0.48 -0.51 4.01 3.93 1ysqA1 GLY 48 HA3 0.00 0.03 0.31 -0.51 4.01 3.84 1ysqA1 MET 49 H 0.00 -0.03 0.22 -0.55 8.47 8.11 1ysqA1 MET 49 HA 0.00 0.34 0.83 -0.75 4.52 4.94 1ysqA1 MET 49 HB2 0.00 -0.11 0.09 -0.04 2.15 2.10 1ysqA1 MET 49 HB3 0.00 0.00 0.11 -0.04 2.03 2.10 1ysqA1 MET 49 HG2 0.00 0.11 -0.09 -0.04 2.63 2.62 1ysqA1 MET 49 HG3 0.00 -0.06 0.03 -0.04 2.56 2.50 1ysqA1 MET 49 HE3 0.00 -0.03 0.01 -0.04 2.10 2.05 1ysqA1 LEU 50 H 0.00 -0.04 0.08 -0.55 8.37 7.86 1ysqA1 LEU 50 HA 0.01 0.13 0.62 -0.75 4.35 4.35 1ysqA1 LEU 50 HB2 0.00 -0.10 0.12 -0.04 1.64 1.62 1ysqA1 LEU 50 HB3 0.00 -0.04 0.12 -0.04 1.64 1.68 1ysqA1 LEU 50 HG 0.01 0.13 -0.40 -0.04 1.64 1.33 1ysqA1 LEU 50 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1ysqA1 LEU 50 HD23 0.00 -0.02 -0.37 -0.04 0.89 0.46 1ysqA1 ARG 51 H 0.01 0.25 0.18 -0.55 8.46 8.34 1ysqA1 ARG 51 HA 0.01 0.13 0.90 -0.75 4.34 4.63 1ysqA1 ARG 51 HB2 0.01 -0.03 0.10 -0.04 1.90 1.94 1ysqA1 ARG 51 HB3 0.01 0.07 0.04 -0.04 1.80 1.88 1ysqA1 ARG 51 HG2 0.01 0.06 -0.15 -0.04 1.67 1.54 1ysqA1 ARG 51 HG3 0.01 0.05 -0.38 -0.04 1.67 1.30 1ysqA1 ARG 51 HD2 0.00 0.07 -0.05 -0.04 3.22 3.20 1ysqA1 ARG 51 HD3 0.00 -0.05 -0.01 -0.04 3.22 3.12 1ysqA1 THR 52 H 0.02 0.15 0.08 -0.55 8.28 7.98 1ysqA1 THR 52 HA 0.02 0.15 0.70 -0.75 4.39 4.50 1ysqA1 THR 52 HB 0.02 -0.06 0.08 -0.04 4.32 4.31 1ysqA1 THR 52 HG23 0.01 0.02 -0.11 -0.04 1.22 1.09 1ysqA1 ARG 53 H 0.03 0.10 0.10 -0.55 8.46 8.15 1ysqA1 ARG 53 HA 0.06 0.21 0.56 -0.75 4.34 4.43 1ysqA1 ARG 53 HB2 0.06 -0.05 0.04 -0.04 1.90 1.91 1ysqA1 ARG 53 HB3 0.09 0.03 0.09 -0.04 1.80 1.97 1ysqA1 ARG 53 HG2 0.03 0.07 -0.04 -0.04 1.67 1.69 1ysqA1 ARG 53 HG3 0.03 -0.04 -0.00 -0.04 1.67 1.62 1ysqA1 ARG 53 HD2 0.04 0.01 0.00 -0.04 3.22 3.22 1ysqA1 ARG 53 HD3 0.02 0.02 -0.01 -0.04 3.22 3.21 1ysqA1 ALA 54 H 0.04 -0.11 -0.34 -0.55 8.40 7.45 1ysqA1 ALA 54 HA -0.03 0.05 0.40 -0.75 4.34 4.01 1ysqA1 ALA 54 HB3 -0.02 -0.01 -0.07 -0.04 1.41 1.27 1ysqA1 TYR 55 H -0.39 0.18 0.15 -0.55 8.29 7.69 1ysqA1 TYR 55 HA 0.01 0.13 0.67 -0.75 4.56 4.62 1ysqA1 TYR 55 HB2 0.01 0.04 -0.00 -0.04 3.06 3.07 1ysqA1 TYR 55 HB3 0.00 0.13 -0.19 -0.04 2.98 2.89 1ysqA1 TYR 55 HD2 0.01 0.35 -0.20 -0.04 7.15 7.27 1ysqA1 TYR 55 HE2 -0.00 0.02 -0.14 -0.04 6.85 6.69 1ysqA1 ILE 56 H 0.13 0.16 0.07 -0.55 8.25 8.05 1ysqA1 ILE 56 HA 0.05 0.14 0.37 -0.75 4.18 3.99 1ysqA1 ILE 56 HB 0.08 -0.01 0.11 -0.04 1.89 2.02 1ysqA1 ILE 56 HG12 0.05 -0.04 -0.31 -0.04 1.49 1.15 1ysqA1 ILE 56 HG13 0.02 -0.07 -0.04 -0.04 1.21 1.08 1ysqA1 ILE 56 HG23 0.08 0.02 -0.12 -0.04 0.93 0.87 1ysqA1 ILE 56 HD13 -0.05 0.01 0.06 -0.04 0.88 0.87 1ysqA1 GLY 57 H 0.06 0.85 0.35 -0.55 8.43 9.14 1ysqA1 GLY 57 HA2 0.12 -0.02 0.30 -0.51 4.01 3.90 1ysqA1 GLY 57 HA3 0.14 0.13 0.70 -0.51 4.01 4.47 1ysqA1 GLN 58 H -0.24 0.46 -0.06 -0.55 8.47 8.08 1ysqA1 GLN 58 HA -0.23 0.06 0.39 -0.75 4.36 3.82 1ysqA1 GLN 58 HB2 -1.56 0.04 0.13 -0.04 2.15 0.72 1ysqA1 GLN 58 HB3 -0.37 -0.11 0.10 -0.04 2.02 1.60 1ysqA1 GLN 58 HG2 -0.14 0.03 -0.39 -0.04 2.40 1.86 1ysqA1 GLN 58 HG3 -0.29 0.04 0.01 -0.04 2.39 2.11 1ysqA1 GLN 58 HE21 -0.01 -0.06 -0.11 -0.04 6.97 6.74 1ysqA1 GLN 58 HE22 -0.01 0.08 -0.06 -0.04 7.69 7.67 1ysqA1 HIS 59 H 0.05 0.16 0.19 -0.55 8.41 8.27 1ysqA1 HIS 59 HA 0.06 0.28 0.98 -0.75 4.63 5.20 1ysqA1 HIS 59 HB2 -0.05 -0.03 0.15 -0.04 3.26 3.28 1ysqA1 HIS 59 HB3 -0.10 -0.01 -0.05 -0.04 3.20 3.00 1ysqA1 HIS 59 HD2 0.04 0.10 -0.50 -0.04 6.97 6.56 1ysqA1 HIS 59 HE1 0.00 -0.02 -0.03 -0.04 7.75 7.65 1ysqA1 MET 60 H 0.11 0.77 0.23 -0.55 8.47 9.03 1ysqA1 MET 60 HA 0.03 0.18 0.64 -0.75 4.52 4.62 1ysqA1 MET 60 HB2 0.02 -0.12 -0.02 -0.04 2.15 1.99 1ysqA1 MET 60 HB3 -0.01 0.00 -0.06 -0.04 2.03 1.92 1ysqA1 MET 60 HG2 -0.04 0.00 -0.42 -0.04 2.63 2.13 1ysqA1 MET 60 HG3 0.01 0.10 -0.29 -0.04 2.56 2.34 1ysqA1 MET 60 HE3 0.00 -0.01 -0.31 -0.04 2.10 1.74 1ysqA1 PRO 61 HA 0.19 0.21 0.60 -0.51 4.44 4.93 1ysqA1 PRO 61 HB2 0.09 -0.14 -0.01 -0.04 2.28 2.18 1ysqA1 PRO 61 HB3 0.30 0.11 0.10 -0.04 2.02 2.49 1ysqA1 PRO 61 HG2 0.10 0.08 0.08 -0.04 2.03 2.25 1ysqA1 PRO 61 HG3 0.13 0.11 0.07 -0.04 2.03 2.29 1ysqA1 PRO 61 HD2 -0.01 0.02 0.15 -0.04 3.68 3.79 1ysqA1 PRO 61 HD3 0.05 0.28 0.24 -0.04 3.65 4.19 1ysqA1 LEU 62 H 0.19 0.38 0.14 -0.55 8.37 8.54 1ysqA1 LEU 62 HA 0.02 -0.05 0.22 -0.75 4.35 3.78 1ysqA1 LEU 62 HB2 -0.36 0.01 0.00 -0.04 1.64 1.25 1ysqA1 LEU 62 HB3 -0.14 0.08 -0.16 -0.04 1.64 1.38 1ysqA1 LEU 62 HG 0.07 0.15 -0.37 -0.04 1.64 1.44 1ysqA1 LEU 62 HD13 -0.14 0.08 -0.05 -0.04 0.93 0.78 1ysqA1 LEU 62 HD23 0.04 0.02 -0.25 -0.04 0.89 0.66 1ysqA1 TYR 63 H 0.34 0.11 -0.27 -0.55 8.29 7.92 1ysqA1 TYR 63 HA 0.05 0.10 0.11 -0.75 4.56 4.06 1ysqA1 TYR 63 HB2 0.10 0.10 0.04 -0.04 3.06 3.25 1ysqA1 TYR 63 HB3 0.03 -0.03 0.00 -0.04 2.98 2.95 1ysqA1 TYR 63 HD2 0.06 0.06 -0.09 -0.04 7.15 7.14 1ysqA1 TYR 63 HE2 -0.01 0.07 -0.04 -0.04 6.85 6.83 1ysqA1 CYS 64 H -0.47 0.18 -0.41 -0.55 8.50 7.25 1ysqA1 CYS 64 HA -0.26 0.17 0.79 -0.75 4.58 4.53 1ysqA1 CYS 64 HB2 -0.31 -0.03 0.05 -0.04 2.97 2.64 1ysqA1 CYS 64 HB3 -1.02 0.06 -0.07 -0.04 2.97 1.90 1ysqA1 SER 65 H -0.13 0.36 -0.27 -0.55 8.46 7.88 1ysqA1 SER 65 HA -0.07 0.09 0.70 -0.75 4.49 4.46 1ysqA1 SER 65 HB2 -0.05 0.08 -0.12 -0.04 3.95 3.82 1ysqA1 SER 65 HB3 -0.04 0.19 -0.01 -0.04 3.93 4.02 1ysqA1 ALA 66 H -0.06 0.15 -0.05 -0.55 8.40 7.90 1ysqA1 ALA 66 HA -0.05 0.19 0.19 -0.75 4.34 3.92 1ysqA1 ALA 66 HB3 -0.04 0.01 -0.35 -0.04 1.41 0.98 1ysqA1 MET 67 H -0.10 0.07 -0.28 -0.55 8.47 7.61 1ysqA1 MET 67 HA -0.29 0.15 0.28 -0.75 4.52 3.90 1ysqA1 MET 67 HB2 -0.12 -0.06 -0.15 -0.04 2.15 1.77 1ysqA1 MET 67 HB3 -0.32 0.08 -0.24 -0.04 2.03 1.51 1ysqA1 MET 67 HG2 -0.16 0.10 -0.32 -0.04 2.63 2.21 1ysqA1 MET 67 HG3 -0.09 -0.08 -0.26 -0.04 2.56 2.08 1ysqA1 MET 67 HE3 -0.02 -0.02 -0.26 -0.04 2.10 1.77 1ysqA1 GLY 68 H -0.09 -0.03 -0.48 -0.55 8.43 7.28 1ysqA1 GLY 68 HA2 0.13 0.03 0.23 -0.51 4.01 3.89 1ysqA1 GLY 68 HA3 -0.00 0.07 0.19 -0.51 4.01 3.76 1ysqA1 LYS 69 H -0.08 0.54 -0.26 -0.55 8.42 8.07 1ysqA1 LYS 69 HA -0.03 0.01 0.36 -0.75 4.32 3.91 1ysqA1 LYS 69 HB2 -0.04 0.05 0.04 -0.04 1.87 1.89 1ysqA1 LYS 69 HB3 -0.01 -0.04 -0.06 -0.04 1.79 1.64 1ysqA1 LYS 69 HG2 0.03 -0.04 -0.06 -0.04 1.46 1.34 1ysqA1 LYS 69 HG3 -0.02 0.16 -0.13 -0.04 1.46 1.44 1ysqA1 LYS 69 HD2 0.03 -0.04 -0.05 -0.04 1.69 1.58 1ysqA1 LYS 69 HD3 0.04 0.08 -0.06 -0.04 1.68 1.71 1ysqA1 LYS 69 HE2 -0.02 -0.11 -0.36 -0.04 2.99 2.46 1ysqA1 LYS 69 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1ysqA1 ILE 70 H -0.15 0.38 -0.37 -0.55 8.25 7.56 1ysqA1 ILE 70 HA 0.06 0.04 0.29 -0.75 4.18 3.81 1ysqA1 ILE 70 HB -0.38 0.15 0.01 -0.04 1.89 1.62 1ysqA1 ILE 70 HG12 -0.02 0.04 -0.27 -0.04 1.49 1.21 1ysqA1 ILE 70 HG13 -0.08 0.02 -0.17 -0.04 1.21 0.94 1ysqA1 ILE 70 HG23 -0.27 0.00 -0.31 -0.04 0.93 0.31 1ysqA1 ILE 70 HD13 -0.15 -0.03 -0.52 -0.04 0.88 0.14 1ysqA1 TYR 71 H -0.33 0.42 -0.27 -0.55 8.29 7.56 1ysqA1 TYR 71 HA -0.07 0.05 0.29 -0.75 4.56 4.08 1ysqA1 TYR 71 HB2 -0.14 0.10 0.05 -0.04 3.06 3.03 1ysqA1 TYR 71 HB3 -0.17 -0.04 -0.06 -0.04 2.98 2.67 1ysqA1 TYR 71 HD2 -0.14 -0.01 -0.16 -0.04 7.15 6.80 1ysqA1 TYR 71 HE2 -0.18 -0.04 -0.47 -0.04 6.85 6.13 1ysqA1 MET 72 H 0.00 0.47 -0.23 -0.55 8.47 8.17 1ysqA1 MET 72 HA -0.11 -0.02 0.40 -0.75 4.52 4.03 1ysqA1 MET 72 HB2 -0.04 0.10 0.04 -0.04 2.15 2.21 1ysqA1 MET 72 HB3 -0.04 -0.07 -0.09 -0.04 2.03 1.79 1ysqA1 MET 72 HG2 -0.22 -0.04 -0.09 -0.04 2.63 2.24 1ysqA1 MET 72 HG3 -0.14 0.10 -0.08 -0.04 2.56 2.39 1ysqA1 MET 72 HE3 -0.01 0.02 -0.23 -0.04 2.10 1.84 1ysqA1 ALA 73 H 0.04 0.60 -0.22 -0.55 8.40 8.28 1ysqA1 ALA 73 HA -0.04 -0.05 0.32 -0.75 4.34 3.82 1ysqA1 ALA 73 HB3 0.00 -0.00 0.04 -0.04 1.41 1.41 1ysqA1 PHE 74 H 0.27 0.41 -0.32 -0.55 8.34 8.15 1ysqA1 PHE 74 HA 0.04 0.17 0.85 -0.75 4.62 4.92 1ysqA1 PHE 74 HB2 0.03 0.05 0.05 -0.04 3.15 3.24 1ysqA1 PHE 74 HB3 0.09 -0.06 0.14 -0.04 3.06 3.18 1ysqA1 PHE 74 HD2 0.10 0.09 -0.01 -0.04 7.28 7.42 1ysqA1 PHE 74 HE2 0.14 -0.03 -0.07 -0.04 7.38 7.38 1ysqA1 PHE 74 HZ 0.21 0.04 0.02 -0.04 7.32 7.56 1ysqA1 GLY 75 H 0.06 0.26 -0.42 -0.55 8.43 7.79 1ysqA1 GLY 75 HA2 0.07 0.05 0.67 -0.51 4.01 4.28 1ysqA1 GLY 75 HA3 -0.01 -0.04 0.35 -0.51 4.01 3.80 1ysqA1 HIS 76 H 0.18 0.03 0.15 -0.55 8.41 8.23 1ysqA1 HIS 76 HA 0.06 0.27 0.68 -0.75 4.63 4.89 1ysqA1 HIS 76 HB2 0.07 0.08 0.13 -0.04 3.26 3.51 1ysqA1 HIS 76 HB3 0.13 -0.17 0.10 -0.04 3.20 3.22 1ysqA1 HIS 76 HD2 0.04 0.07 0.03 -0.04 6.97 7.07 1ysqA1 HIS 76 HE1 0.04 0.02 0.03 -0.04 7.75 7.79 1ysqA1 PRO 77 HA 0.28 0.13 0.46 -0.51 4.44 4.79 1ysqA1 PRO 77 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.23 1ysqA1 PRO 77 HB3 0.07 0.10 0.10 -0.04 2.02 2.25 1ysqA1 PRO 77 HG2 -0.25 -0.01 0.09 -0.04 2.03 1.82 1ysqA1 PRO 77 HG3 -0.19 0.12 0.09 -0.04 2.03 2.01 1ysqA1 PRO 77 HD2 -1.35 0.04 0.25 -0.04 3.68 2.58 1ysqA1 PRO 77 HD3 -0.28 0.34 0.23 -0.04 3.65 3.90 1ysqA1 ASP 78 H 0.69 0.17 -0.20 -0.55 8.40 8.51 1ysqA1 ASP 78 HA 0.22 0.07 0.43 -0.75 4.63 4.59 1ysqA1 ASP 78 HB2 0.20 0.01 0.02 -0.04 2.71 2.90 1ysqA1 ASP 78 HB3 0.11 0.03 -0.00 -0.04 2.70 2.80 1ysqA1 TYR 79 H 0.38 0.31 -0.39 -0.55 8.29 8.04 1ysqA1 TYR 79 HA 0.13 0.03 0.37 -0.75 4.56 4.34 1ysqA1 TYR 79 HB2 0.11 -0.07 0.11 -0.04 3.06 3.17 1ysqA1 TYR 79 HB3 0.10 0.22 0.08 -0.04 2.98 3.34 1ysqA1 TYR 79 HD2 0.04 -0.00 -0.23 -0.04 7.15 6.92 1ysqA1 TYR 79 HE2 -0.03 -0.02 -0.09 -0.04 6.85 6.66 1ysqA1 VAL 80 H 0.28 0.31 -0.27 -0.55 8.24 8.02 1ysqA1 VAL 80 HA 0.28 0.04 0.23 -0.75 4.13 3.92 1ysqA1 VAL 80 HB -0.20 0.07 0.07 -0.04 2.12 2.01 1ysqA1 VAL 80 HG13 -0.42 -0.01 -0.12 -0.04 0.97 0.37 1ysqA1 VAL 80 HG23 0.04 0.03 -0.03 -0.04 0.95 0.94 1ysqA1 LYS 81 H 0.24 0.40 -0.07 -0.55 8.42 8.44 1ysqA1 LYS 81 HA 0.17 0.02 0.49 -0.75 4.32 4.24 1ysqA1 LYS 81 HB2 0.25 0.02 0.10 -0.04 1.87 2.21 1ysqA1 LYS 81 HB3 0.17 0.07 0.13 -0.04 1.79 2.11 1ysqA1 LYS 81 HG2 0.11 0.01 -0.11 -0.04 1.46 1.43 1ysqA1 LYS 81 HG3 0.13 -0.04 0.04 -0.04 1.46 1.55 1ysqA1 LYS 81 HD2 0.11 -0.02 -0.00 -0.04 1.69 1.74 1ysqA1 LYS 81 HD3 0.10 0.01 -0.01 -0.04 1.68 1.75 1ysqA1 LYS 81 HE2 0.07 0.00 -0.03 -0.04 2.99 2.99 1ysqA1 LYS 81 HE3 0.05 -0.00 -0.01 -0.04 2.99 2.99 1ysqA1 SER 82 H 0.12 0.57 -0.15 -0.55 8.46 8.45 1ysqA1 SER 82 HA 0.08 0.01 0.38 -0.75 4.49 4.20 1ysqA1 SER 82 HB2 -0.06 0.08 0.07 -0.04 3.95 4.00 1ysqA1 SER 82 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88 1ysqA1 TYR 83 H 0.15 0.71 -0.13 -0.55 8.29 8.47 1ysqA1 TYR 83 HA 0.04 -0.01 0.45 -0.75 4.56 4.28 1ysqA1 TYR 83 HB2 -0.16 0.04 0.06 -0.04 3.06 2.97 1ysqA1 TYR 83 HB3 0.19 0.09 0.15 -0.04 2.98 3.37 1ysqA1 TYR 83 HD2 -0.05 0.04 -0.12 -0.04 7.15 6.97 1ysqA1 TYR 83 HE2 -0.42 0.07 -0.00 -0.04 6.85 6.45 1ysqA1 TRP 84 H 0.55 0.64 -0.12 -0.55 7.97 8.49 1ysqA1 TRP 84 HA -0.01 0.02 0.36 -0.75 4.62 4.24 1ysqA1 TRP 84 HB2 0.05 0.15 0.17 -0.04 3.23 3.57 1ysqA1 TRP 84 HB3 0.03 -0.01 -0.02 -0.04 3.23 3.19 1ysqA1 TRP 84 HD1 -0.00 -0.01 0.02 -0.04 7.22 7.19 1ysqA1 TRP 84 HE1 -0.01 0.46 0.01 -0.04 10.20 10.62 1ysqA1 TRP 84 HE3 0.19 0.12 -0.04 -0.04 7.59 7.82 1ysqA1 TRP 84 HZ2 0.03 -0.08 -0.60 -0.04 7.44 6.74 1ysqA1 TRP 84 HZ3 0.01 -0.02 -0.11 -0.04 7.13 6.96 1ysqA1 TRP 84 HH2 0.10 0.07 -0.13 -0.04 7.19 7.19 1ysqA1 GLU 85 H 0.19 0.43 -0.21 -0.55 8.60 8.46 1ysqA1 GLU 85 HA 0.08 0.02 0.43 -0.75 4.29 4.07 1ysqA1 GLU 85 HB2 0.07 0.08 0.20 -0.04 2.09 2.40 1ysqA1 GLU 85 HB3 0.04 -0.04 0.04 -0.04 1.99 1.98 1ysqA1 GLU 85 HG2 0.07 -0.04 0.04 -0.04 2.34 2.37 1ysqA1 GLU 85 HG3 0.13 0.03 0.04 -0.04 2.34 2.50 1ysqA1 SER 86 H 0.02 0.51 -0.17 -0.55 8.46 8.28 1ysqA1 SER 86 HA -0.10 0.08 0.51 -0.75 4.49 4.23 1ysqA1 SER 86 HB2 -0.17 -0.07 0.12 -0.04 3.95 3.79 1ysqA1 SER 86 HB3 -0.05 -0.03 0.08 -0.04 3.93 3.89 1ysqA1 HIS 87 H -0.14 0.43 -0.23 -0.55 8.41 7.93 1ysqA1 HIS 87 HA -0.25 0.13 0.93 -0.75 4.63 4.69 1ysqA1 HIS 87 HB2 -0.96 0.17 0.08 -0.04 3.26 2.51 1ysqA1 HIS 87 HB3 -0.58 -0.14 0.18 -0.04 3.20 2.61 1ysqA1 HIS 87 HD2 -0.19 -0.04 0.04 -0.04 6.97 6.73 1ysqA1 HIS 87 HE1 -0.08 -0.03 -0.03 -0.04 7.75 7.56 1ysqA1 GLN 88 H -0.14 0.26 -0.23 -0.55 8.47 7.81 1ysqA1 GLN 88 HA -0.21 0.11 0.32 -0.75 4.36 3.83 1ysqA1 GLN 88 HB2 -0.05 -0.01 0.13 -0.04 2.15 2.17 1ysqA1 GLN 88 HB3 -0.04 -0.02 0.01 -0.04 2.02 1.93 1ysqA1 GLN 88 HG2 -0.02 0.25 0.16 -0.04 2.40 2.74 1ysqA1 GLN 88 HG3 0.00 -0.07 0.09 -0.04 2.39 2.37 1ysqA1 GLN 88 HE21 0.07 -0.08 0.05 -0.04 6.97 6.97 1ysqA1 GLN 88 HE22 -0.08 0.52 0.11 -0.04 7.69 8.20 1ysqA1 HIS 89 H -0.01 0.05 -0.25 -0.55 8.41 7.65 1ysqA1 HIS 89 HA -0.09 0.13 0.43 -0.75 4.63 4.35 1ysqA1 HIS 89 HB2 -0.08 -0.02 0.05 -0.04 3.26 3.17 1ysqA1 HIS 89 HB3 -0.10 -0.03 0.03 -0.04 3.20 3.06 1ysqA1 HIS 89 HD2 -0.04 -0.00 0.01 -0.04 6.97 6.89 1ysqA1 HIS 89 HE1 -0.03 -0.02 -0.05 -0.04 7.75 7.61 1ysqA1 GLU 90 H -0.11 0.05 -0.25 -0.55 8.60 7.75 1ysqA1 GLU 90 HA -0.15 0.07 0.42 -0.75 4.29 3.89 1ysqA1 GLU 90 HB2 -0.08 0.06 0.10 -0.04 2.09 2.13 1ysqA1 GLU 90 HB3 0.01 -0.05 0.06 -0.04 1.99 1.98 1ysqA1 GLU 90 HG2 0.04 -0.01 0.02 -0.04 2.34 2.36 1ysqA1 GLU 90 HG3 0.05 -0.00 -0.05 -0.04 2.34 2.30 1ysqA1 ILE 91 H -0.38 0.52 -0.15 -0.55 8.25 7.68 1ysqA1 ILE 91 HA -1.21 -0.05 0.62 -0.75 4.18 2.78 1ysqA1 ILE 91 HB -0.63 0.09 0.13 -0.04 1.89 1.44 1ysqA1 ILE 91 HG12 -1.36 -0.09 -0.04 -0.04 1.49 -0.04 1ysqA1 ILE 91 HG13 -0.82 -0.03 -0.03 -0.04 1.21 0.29 1ysqA1 ILE 91 HG23 -0.69 -0.01 -0.10 -0.04 0.93 0.09 1ysqA1 ILE 91 HD13 -1.55 -0.01 -0.14 -0.04 0.88 -0.85 1ysqA1 GLN 92 H -0.09 0.18 0.21 -0.55 8.47 8.23 1ysqA1 GLN 92 HA -0.07 0.23 0.84 -0.75 4.36 4.61 1ysqA1 GLN 92 HB2 0.01 -0.05 -0.03 -0.04 2.15 2.04 1ysqA1 GLN 92 HB3 -0.02 -0.01 -0.09 -0.04 2.02 1.86 1ysqA1 GLN 92 HG2 -0.19 0.05 -0.67 -0.04 2.40 1.55 1ysqA1 GLN 92 HG3 -0.15 -0.07 -0.10 -0.04 2.39 2.03 1ysqA1 GLN 92 HE21 -0.12 -0.15 0.02 -0.04 6.97 6.69 1ysqA1 GLN 92 HE22 -0.25 0.40 -0.04 -0.04 7.69 7.76 1ysqA1 PRO 93 HA 0.09 0.04 0.47 -0.51 4.44 4.54 1ysqA1 PRO 93 HB2 0.04 0.02 0.06 -0.04 2.28 2.36 1ysqA1 PRO 93 HB3 0.05 0.01 0.05 -0.04 2.02 2.10 1ysqA1 PRO 93 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 1ysqA1 PRO 93 HG3 0.02 0.02 0.06 -0.04 2.03 2.10 1ysqA1 PRO 93 HD2 -0.01 0.12 0.13 -0.04 3.68 3.88 1ysqA1 PRO 93 HD3 0.00 0.18 0.16 -0.04 3.65 3.94 1ysqA1 LEU 94 H 0.10 0.31 0.29 -0.55 8.37 8.52 1ysqA1 LEU 94 HA 0.03 0.05 0.36 -0.75 4.35 4.04 1ysqA1 LEU 94 HB2 0.02 0.11 0.21 -0.04 1.64 1.95 1ysqA1 LEU 94 HB3 0.02 0.05 0.12 -0.04 1.64 1.79 1ysqA1 LEU 94 HG 0.11 0.16 0.18 -0.04 1.64 2.05 1ysqA1 LEU 94 HD13 -0.03 -0.01 0.10 -0.04 0.93 0.95 1ysqA1 LEU 94 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.86 1ysqA1 THR 95 H 0.04 0.09 0.01 -0.55 8.28 7.88 1ysqA1 THR 95 HA 0.02 0.24 0.53 -0.75 4.39 4.43 1ysqA1 THR 95 HB 0.02 -0.09 0.14 -0.04 4.32 4.34 1ysqA1 THR 95 HG23 0.01 0.02 -0.54 -0.04 1.22 0.67 1ysqA1 ARG 96 H 0.02 0.16 0.11 -0.55 8.46 8.19 1ysqA1 ARG 96 HA 0.03 0.14 0.44 -0.75 4.34 4.21 1ysqA1 ARG 96 HB2 0.02 0.04 0.12 -0.04 1.90 2.04 1ysqA1 ARG 96 HB3 0.02 0.02 0.12 -0.04 1.80 1.92 1ysqA1 ARG 96 HG2 0.02 -0.08 0.09 -0.04 1.67 1.66 1ysqA1 ARG 96 HG3 0.02 0.06 -0.20 -0.04 1.67 1.51 1ysqA1 ARG 96 HD2 0.02 0.02 -0.01 -0.04 3.22 3.21 1ysqA1 ARG 96 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 1ysqA1 ASN 97 H 0.03 -0.03 -0.49 -0.55 8.53 7.49 1ysqA1 ASN 97 HA 0.04 0.20 0.73 -0.75 4.76 4.97 1ysqA1 ASN 97 HB2 0.02 0.14 -0.20 -0.04 2.88 2.81 1ysqA1 ASN 97 HB3 0.03 0.01 -0.00 -0.04 2.79 2.78 1ysqA1 ASN 97 HD21 0.01 -0.09 -0.02 -0.04 7.03 6.89 1ysqA1 ASN 97 HD22 0.02 0.31 0.06 -0.04 7.74 8.09 1ysqA1 THR 98 H 0.05 0.17 -0.16 -0.55 8.28 7.79 1ysqA1 THR 98 HA 0.07 -0.03 0.39 -0.75 4.39 4.07 1ysqA1 THR 98 HB 0.12 0.02 0.06 -0.04 4.32 4.48 1ysqA1 THR 98 HG23 0.21 0.07 0.00 -0.04 1.22 1.45 1ysqA1 ILE 99 H 0.16 0.17 0.14 -0.55 8.25 8.17 1ysqA1 ILE 99 HA 0.16 0.06 0.63 -0.75 4.18 4.27 1ysqA1 ILE 99 HB 0.24 0.09 0.19 -0.04 1.89 2.37 1ysqA1 ILE 99 HG12 0.08 0.01 -0.03 -0.04 1.49 1.52 1ysqA1 ILE 99 HG13 0.09 0.03 0.06 -0.04 1.21 1.35 1ysqA1 ILE 99 HG23 0.14 -0.02 -0.17 -0.04 0.93 0.84 1ysqA1 ILE 99 HD13 0.07 0.00 0.01 -0.04 0.88 0.92 1ysqA1 THR 100 H 0.20 0.16 0.14 -0.55 8.28 8.23 1ysqA1 THR 100 HA 0.33 0.23 0.77 -0.75 4.39 4.96 1ysqA1 THR 100 HB 0.11 0.07 -0.05 -0.04 4.32 4.41 1ysqA1 THR 100 HG23 0.12 0.03 -0.47 -0.04 1.22 0.86 1ysqA1 GLU 101 H 0.20 0.04 0.05 -0.55 8.60 8.35 1ysqA1 GLU 101 HA 0.20 0.23 0.85 -0.75 4.29 4.82 1ysqA1 GLU 101 HB2 0.02 -0.11 0.10 -0.04 2.09 2.06 1ysqA1 GLU 101 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 1ysqA1 GLU 101 HG2 0.09 0.11 -0.06 -0.04 2.34 2.44 1ysqA1 GLU 101 HG3 0.11 -0.06 -0.03 -0.04 2.34 2.31 1ysqA1 LEU 102 H -0.36 0.23 0.14 -0.55 8.37 7.83 1ysqA1 LEU 102 HA -1.53 0.08 0.31 -0.75 4.35 2.46 1ysqA1 LEU 102 HB2 -1.04 0.08 0.10 -0.04 1.64 0.74 1ysqA1 LEU 102 HB3 -0.32 0.03 0.10 -0.04 1.64 1.42 1ysqA1 LEU 102 HG -0.12 -0.02 -0.20 -0.04 1.64 1.26 1ysqA1 LEU 102 HD13 -0.97 -0.01 -0.10 -0.04 0.93 -0.19 1ysqA1 LEU 102 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 1ysqA1 PRO 103 HA 0.06 0.10 0.50 -0.51 4.44 4.59 1ysqA1 PRO 103 HB2 -0.02 0.02 0.01 -0.04 2.28 2.24 1ysqA1 PRO 103 HB3 -0.01 0.08 0.06 -0.04 2.02 2.10 1ysqA1 PRO 103 HG2 -0.02 0.09 0.05 -0.04 2.03 2.10 1ysqA1 PRO 103 HG3 -0.02 0.08 0.05 -0.04 2.03 2.10 1ysqA1 PRO 103 HD2 -0.09 0.04 -0.03 -0.04 3.68 3.56 1ysqA1 PRO 103 HD3 -0.13 0.10 0.14 -0.04 3.65 3.72 1ysqA1 ALA 104 H -0.07 0.12 -0.24 -0.55 8.40 7.67 1ysqA1 ALA 104 HA -0.01 0.06 0.45 -0.75 4.34 4.08 1ysqA1 ALA 104 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 1ysqA1 MET 105 H -0.25 0.42 -0.22 -0.55 8.47 7.87 1ysqA1 MET 105 HA -0.06 0.04 0.42 -0.75 4.52 4.16 1ysqA1 MET 105 HB2 -0.28 0.04 -0.04 -0.04 2.15 1.83 1ysqA1 MET 105 HB3 -0.81 0.07 0.07 -0.04 2.03 1.32 1ysqA1 MET 105 HG2 0.00 0.00 -0.09 -0.04 2.63 2.50 1ysqA1 MET 105 HG3 -0.27 -0.02 -0.23 -0.04 2.56 2.01 1ysqA1 MET 105 HE3 0.36 0.03 0.01 -0.04 2.10 2.45 1ysqA1 PHE 106 H -0.18 0.57 -0.08 -0.55 8.34 8.09 1ysqA1 PHE 106 HA -0.11 0.03 0.38 -0.75 4.62 4.17 1ysqA1 PHE 106 HB2 -0.14 0.10 0.18 -0.04 3.15 3.25 1ysqA1 PHE 106 HB3 -0.11 -0.01 -0.02 -0.04 3.06 2.88 1ysqA1 PHE 106 HD2 -0.13 0.00 -0.04 -0.04 7.28 7.08 1ysqA1 PHE 106 HE2 -0.07 -0.02 -0.01 -0.04 7.38 7.23 1ysqA1 PHE 106 HZ -0.01 0.04 0.03 -0.04 7.32 7.34 1ysqA1 ASP 107 H 0.01 0.43 -0.22 -0.55 8.40 8.08 1ysqA1 ASP 107 HA -0.12 0.02 0.44 -0.75 4.63 4.23 1ysqA1 ASP 107 HB2 -0.01 0.13 0.20 -0.04 2.71 2.99 1ysqA1 ASP 107 HB3 -0.03 -0.03 -0.00 -0.04 2.70 2.60 1ysqA1 GLU 108 H -0.02 0.52 -0.09 -0.55 8.60 8.47 1ysqA1 GLU 108 HA 0.10 -0.02 0.48 -0.75 4.29 4.10 1ysqA1 GLU 108 HB2 0.04 -0.02 0.14 -0.04 2.09 2.21 1ysqA1 GLU 108 HB3 0.00 0.15 0.23 -0.04 1.99 2.34 1ysqA1 GLU 108 HG2 0.03 0.00 -0.03 -0.04 2.34 2.30 1ysqA1 GLU 108 HG3 0.03 -0.02 -0.28 -0.04 2.34 2.03 1ysqA1 LEU 109 H -0.03 0.67 -0.10 -0.55 8.37 8.37 1ysqA1 LEU 109 HA -0.01 -0.01 0.36 -0.75 4.35 3.94 1ysqA1 LEU 109 HB2 0.01 0.04 0.10 -0.04 1.64 1.75 1ysqA1 LEU 109 HB3 -0.02 0.03 -0.03 -0.04 1.64 1.58 1ysqA1 LEU 109 HG -0.07 0.16 -0.03 -0.04 1.64 1.66 1ysqA1 LEU 109 HD13 -0.13 -0.01 -0.21 -0.04 0.93 0.54 1ysqA1 LEU 109 HD23 -0.01 -0.03 -0.07 -0.04 0.89 0.74 1ysqA1 ALA 110 H -0.07 0.57 -0.15 -0.55 8.40 8.21 1ysqA1 ALA 110 HA -0.09 0.05 0.57 -0.75 4.34 4.12 1ysqA1 ALA 110 HB3 -0.16 0.02 0.13 -0.04 1.41 1.36 1ysqA1 HIS 111 H -0.22 0.43 -0.11 -0.55 8.41 7.96 1ysqA1 HIS 111 HA -0.01 0.01 0.49 -0.75 4.63 4.36 1ysqA1 HIS 111 HB2 -0.00 0.13 0.17 -0.04 3.26 3.53 1ysqA1 HIS 111 HB3 0.00 -0.06 0.03 -0.04 3.20 3.13 1ysqA1 HIS 111 HD2 0.00 -0.05 -0.03 -0.04 6.97 6.85 1ysqA1 HIS 111 HE1 -0.00 -0.03 -0.00 -0.04 7.75 7.67 1ysqA1 ILE 112 H 0.06 0.48 -0.08 -0.55 8.25 8.16 1ysqA1 ILE 112 HA 0.07 0.16 0.61 -0.75 4.18 4.27 1ysqA1 ILE 112 HB 0.02 0.09 0.08 -0.04 1.89 2.04 1ysqA1 ILE 112 HG12 0.04 0.02 0.05 -0.04 1.49 1.55 1ysqA1 ILE 112 HG13 0.06 0.04 0.09 -0.04 1.21 1.36 1ysqA1 ILE 112 HG23 0.11 -0.02 -0.35 -0.04 0.93 0.63 1ysqA1 ILE 112 HD13 0.02 -0.04 -0.18 -0.04 0.88 0.63 1ysqA1 ARG 113 H -0.08 0.61 -0.08 -0.55 8.46 8.36 1ysqA1 ARG 113 HA -0.64 0.02 0.37 -0.75 4.34 3.33 1ysqA1 ARG 113 HB2 -0.32 0.15 0.16 -0.04 1.90 1.84 1ysqA1 ARG 113 HB3 -0.18 -0.01 0.21 -0.04 1.80 1.78 1ysqA1 ARG 113 HG2 -0.25 -0.04 0.05 -0.04 1.67 1.38 1ysqA1 ARG 113 HG3 -0.26 -0.06 -0.14 -0.04 1.67 1.18 1ysqA1 ARG 113 HD2 -1.51 -0.06 0.07 -0.04 3.22 1.67 1ysqA1 ARG 113 HD3 -0.91 0.23 0.05 -0.04 3.22 2.56 1ysqA1 GLU 114 H -0.03 0.45 -0.17 -0.55 8.60 8.30 1ysqA1 GLU 114 HA -0.01 0.03 0.45 -0.75 4.29 4.01 1ysqA1 GLU 114 HB2 0.05 0.07 0.20 -0.04 2.09 2.37 1ysqA1 GLU 114 HB3 0.03 -0.07 0.01 -0.04 1.99 1.92 1ysqA1 GLU 114 HG2 -0.01 -0.07 0.04 -0.04 2.34 2.26 1ysqA1 GLU 114 HG3 -0.04 0.01 0.06 -0.04 2.34 2.33 1ysqA1 SER 115 H 0.06 0.48 -0.04 -0.55 8.46 8.42 1ysqA1 SER 115 HA 0.06 0.08 0.50 -0.75 4.49 4.37 1ysqA1 SER 115 HB2 0.04 -0.09 0.07 -0.04 3.95 3.92 1ysqA1 SER 115 HB3 0.04 -0.04 0.11 -0.04 3.93 4.00 1ysqA1 GLY 116 H 0.16 0.57 -0.13 -0.55 8.43 8.48 1ysqA1 GLY 116 HA2 0.40 0.05 0.31 -0.51 4.01 4.26 1ysqA1 GLY 116 HA3 0.23 0.04 0.53 -0.51 4.01 4.30 1ysqA1 ALA 117 H 0.10 0.22 0.02 -0.55 8.40 8.19 1ysqA1 ALA 117 HA 0.02 0.22 0.74 -0.75 4.34 4.56 1ysqA1 ALA 117 HB3 0.02 -0.01 -0.06 -0.04 1.41 1.33 1ysqA1 ALA 118 H -0.01 0.57 0.29 -0.55 8.40 8.70 1ysqA1 ALA 118 HA 0.01 0.18 0.85 -0.75 4.34 4.63 1ysqA1 ALA 118 HB3 -0.02 -0.00 -0.11 -0.04 1.41 1.24 1ysqA1 MET 119 H 0.00 0.25 0.17 -0.55 8.47 8.35 1ysqA1 MET 119 HA -0.01 0.28 0.92 -0.75 4.52 4.96 1ysqA1 MET 119 HB2 0.00 -0.02 0.03 -0.04 2.15 2.12 1ysqA1 MET 119 HB3 -0.00 -0.05 -0.10 -0.04 2.03 1.83 1ysqA1 MET 119 HG2 -0.01 0.14 0.18 -0.04 2.63 2.90 1ysqA1 MET 119 HG3 -0.00 -0.00 -0.22 -0.04 2.56 2.30 1ysqA1 MET 119 HE3 -0.00 0.01 -0.05 -0.04 2.10 2.02 1ysqA1 ASP 120 H -0.01 0.43 0.20 -0.55 8.40 8.47 1ysqA1 ASP 120 HA -0.01 0.22 0.69 -0.75 4.63 4.77 1ysqA1 ASP 120 HB2 -0.03 -0.02 0.05 -0.04 2.71 2.68 1ysqA1 ASP 120 HB3 -0.02 -0.06 0.20 -0.04 2.70 2.79 1ysqA1 ARG 121 H 0.00 0.32 -0.14 -0.55 8.46 8.09 1ysqA1 ARG 121 HA 0.00 0.12 0.72 -0.75 4.34 4.43 1ysqA1 ARG 121 HB2 0.01 0.07 0.12 -0.04 1.90 2.06 1ysqA1 ARG 121 HB3 0.01 0.04 0.08 -0.04 1.80 1.88 1ysqA1 ARG 121 HG2 0.00 0.01 -0.07 -0.04 1.67 1.58 1ysqA1 ARG 121 HG3 0.00 -0.07 -0.19 -0.04 1.67 1.38 1ysqA1 ARG 121 HD2 0.01 0.04 -0.01 -0.04 3.22 3.22 1ysqA1 ARG 121 HD3 0.00 0.01 -0.02 -0.04 3.22 3.18 1ysqA1 GLU 122 H -0.00 0.36 0.00 -0.55 8.60 8.42 1ysqA1 GLU 122 HA 0.00 0.31 0.37 -0.75 4.29 4.22 1ysqA1 GLU 122 HB2 0.01 0.17 -0.02 -0.04 2.09 2.21 1ysqA1 GLU 122 HB3 0.01 -0.10 0.12 -0.04 1.99 1.98 1ysqA1 GLU 122 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 1ysqA1 GLU 122 HG3 0.00 -0.01 -0.16 -0.04 2.34 2.13 1ysqA1 GLU 123 H -0.01 0.02 -0.35 -0.55 8.60 7.72 1ysqA1 GLU 123 HA 0.01 0.10 0.44 -0.75 4.29 4.09 1ysqA1 GLU 123 HB2 -0.03 -0.01 -0.06 -0.04 2.09 1.95 1ysqA1 GLU 123 HB3 -0.01 0.01 0.03 -0.04 1.99 1.97 1ysqA1 GLU 123 HG2 0.03 0.29 -0.29 -0.04 2.34 2.33 1ysqA1 GLU 123 HG3 0.01 0.03 -0.40 -0.04 2.34 1.95 1ysqA1 ASN 124 H -0.01 -0.06 -0.14 -0.55 8.53 7.77 1ysqA1 ASN 124 HA -0.02 0.25 0.92 -0.75 4.76 5.15 1ysqA1 ASN 124 HB2 -0.02 -0.09 0.05 -0.04 2.88 2.78 1ysqA1 ASN 124 HB3 -0.02 0.04 -0.06 -0.04 2.79 2.71 1ysqA1 ASN 124 HD21 -0.08 0.72 0.12 -0.04 7.03 7.74 1ysqA1 ASN 124 HD22 -0.04 -0.22 -0.03 -0.04 7.74 7.40 1ysqA1 GLU 125 H -0.00 0.07 -0.01 -0.55 8.60 8.12 1ysqA1 GLU 125 HA 0.01 0.18 0.57 -0.75 4.29 4.30 1ysqA1 GLU 125 HB2 0.01 0.11 -0.15 -0.04 2.09 2.02 1ysqA1 GLU 125 HB3 0.00 -0.11 -0.03 -0.04 1.99 1.81 1ysqA1 GLU 125 HG2 0.01 0.31 -0.15 -0.04 2.34 2.47 1ysqA1 GLU 125 HG3 0.01 0.00 0.08 -0.04 2.34 2.39 1ysqA1 LEU 126 H 0.01 0.19 0.12 -0.55 8.37 8.14 1ysqA1 LEU 126 HA 0.01 0.04 0.55 -0.75 4.35 4.19 1ysqA1 LEU 126 HB2 0.01 0.04 0.13 -0.04 1.64 1.78 1ysqA1 LEU 126 HB3 0.01 0.00 0.09 -0.04 1.64 1.70 1ysqA1 LEU 126 HG 0.01 0.01 0.12 -0.04 1.64 1.74 1ysqA1 LEU 126 HD13 0.01 0.01 0.05 -0.04 0.93 0.97 1ysqA1 LEU 126 HD23 0.01 0.00 0.06 -0.04 0.89 0.92 1ysqA1 GLY 127 H 0.00 0.13 0.21 -0.55 8.43 8.23 1ysqA1 GLY 127 HA2 0.00 -0.08 0.42 -0.51 4.01 3.85 1ysqA1 GLY 127 HA3 0.00 0.20 0.57 -0.51 4.01 4.27 1ysqA1 VAL 128 H 0.00 0.50 -0.21 -0.55 8.24 7.98 1ysqA1 VAL 128 HA 0.00 0.16 1.00 -0.75 4.13 4.53 1ysqA1 VAL 128 HB 0.00 0.00 0.09 -0.04 2.12 2.17 1ysqA1 VAL 128 HG13 -0.00 -0.01 -0.13 -0.04 0.97 0.79 1ysqA1 VAL 128 HG23 0.00 0.03 -0.19 -0.04 0.95 0.75 1ysqA1 SER 129 H -0.00 0.67 0.34 -0.55 8.46 8.92 1ysqA1 SER 129 HA -0.00 0.17 1.00 -0.75 4.49 4.90 1ysqA1 SER 129 HB2 -0.00 0.02 -0.06 -0.04 3.95 3.87 1ysqA1 SER 129 HB3 -0.00 0.10 0.12 -0.04 3.93 4.10 1ysqA1 CYS 130 H -0.01 0.40 0.43 -0.55 8.50 8.77 1ysqA1 CYS 130 HA -0.01 0.39 0.91 -0.75 4.58 5.12 1ysqA1 CYS 130 HB2 -0.02 -0.20 -0.00 -0.04 2.97 2.71 1ysqA1 CYS 130 HB3 -0.01 0.10 0.00 -0.04 2.97 3.02 1ysqA1 ILE 131 H -0.01 0.56 0.36 -0.55 8.25 8.61 1ysqA1 ILE 131 HA -0.01 0.26 0.98 -0.75 4.18 4.65 1ysqA1 ILE 131 HB -0.01 -0.03 0.10 -0.04 1.89 1.92 1ysqA1 ILE 131 HG12 -0.00 0.01 -0.05 -0.04 1.49 1.41 1ysqA1 ILE 131 HG13 -0.00 -0.14 -0.35 -0.04 1.21 0.68 1ysqA1 ILE 131 HG23 -0.01 0.03 -0.04 -0.04 0.93 0.88 1ysqA1 ILE 131 HD13 -0.00 0.02 -0.06 -0.04 0.88 0.80 1ysqA1 ALA 132 H -0.02 0.69 0.32 -0.55 8.40 8.84 1ysqA1 ALA 132 HA -0.04 0.32 1.15 -0.75 4.34 5.02 1ysqA1 ALA 132 HB3 -0.08 -0.04 -0.28 -0.04 1.41 0.97 1ysqA1 VAL 133 H -0.07 0.59 0.37 -0.55 8.24 8.57 1ysqA1 VAL 133 HA -0.08 0.24 0.81 -0.75 4.13 4.35 1ysqA1 VAL 133 HB -0.07 0.19 0.15 -0.04 2.12 2.35 1ysqA1 VAL 133 HG13 -0.02 -0.00 -0.10 -0.04 0.97 0.81 1ysqA1 VAL 133 HG23 -0.04 -0.02 -0.09 -0.04 0.95 0.76 1ysqA1 PRO 134 HA -0.38 0.07 0.70 -0.51 4.44 4.32 1ysqA1 PRO 134 HB2 -1.49 0.05 -0.15 -0.04 2.28 0.65 1ysqA1 PRO 134 HB3 -0.82 0.01 -0.01 -0.04 2.02 1.15 1ysqA1 PRO 134 HG2 -0.57 0.01 0.07 -0.04 2.03 1.50 1ysqA1 PRO 134 HG3 -0.55 0.07 0.03 -0.04 2.03 1.55 1ysqA1 PRO 134 HD2 -0.12 0.30 0.32 -0.04 3.68 4.14 1ysqA1 PRO 134 HD3 -0.16 0.06 -0.01 -0.04 3.65 3.50 1ysqA1 VAL 135 H -0.24 0.66 0.26 -0.55 8.24 8.38 1ysqA1 VAL 135 HA -0.12 0.15 0.70 -0.75 4.13 4.11 1ysqA1 VAL 135 HB 0.13 -0.08 -0.01 -0.04 2.12 2.12 1ysqA1 VAL 135 HG13 0.09 0.01 -0.17 -0.04 0.97 0.86 1ysqA1 VAL 135 HG23 0.14 -0.02 -0.18 -0.04 0.95 0.85 1ysqA1 PHE 136 H 0.03 0.14 0.03 -0.55 8.34 7.99 1ysqA1 PHE 136 HA -0.08 0.29 0.72 -0.75 4.62 4.80 1ysqA1 PHE 136 HB2 -0.06 -0.06 0.07 -0.04 3.15 3.06 1ysqA1 PHE 136 HB3 -0.05 0.08 0.04 -0.04 3.06 3.09 1ysqA1 PHE 136 HD2 -0.11 0.04 -0.17 -0.04 7.28 7.01 1ysqA1 PHE 136 HE2 -0.32 0.05 -0.04 -0.04 7.38 7.03 1ysqA1 PHE 136 HZ -0.29 0.04 -0.02 -0.04 7.32 7.01 1ysqA1 ASP 137 H 0.11 0.47 0.22 -0.55 8.40 8.65 1ysqA1 ASP 137 HA 0.04 0.24 0.82 -0.75 4.63 4.97 1ysqA1 ASP 137 HB2 0.00 -0.03 0.18 -0.04 2.71 2.82 1ysqA1 ASP 137 HB3 0.03 0.06 0.08 -0.04 2.70 2.83 1ysqA1 ILE 138 H -0.10 0.18 0.13 -0.55 8.25 7.90 1ysqA1 ILE 138 HA -0.07 0.15 0.35 -0.75 4.18 3.85 1ysqA1 ILE 138 HB -0.20 0.03 0.08 -0.04 1.89 1.75 1ysqA1 ILE 138 HG12 -0.21 0.02 0.10 -0.04 1.49 1.36 1ysqA1 ILE 138 HG13 -0.77 -0.12 0.04 -0.04 1.21 0.32 1ysqA1 ILE 138 HG23 -0.05 0.03 0.10 -0.04 0.93 0.96 1ysqA1 ILE 138 HD13 -0.29 0.02 -0.00 -0.04 0.88 0.57 1ysqA1 HIS 139 H -0.08 -0.04 -0.39 -0.55 8.41 7.35 1ysqA1 HIS 139 HA 0.01 0.24 0.69 -0.75 4.63 4.82 1ysqA1 HIS 139 HB2 0.03 -0.09 0.02 -0.04 3.26 3.18 1ysqA1 HIS 139 HB3 0.02 0.05 0.14 -0.04 3.20 3.37 1ysqA1 HIS 139 HD2 0.02 0.09 -0.09 -0.04 6.97 6.95 1ysqA1 HIS 139 HE1 0.02 0.02 -0.01 -0.04 7.75 7.73 1ysqA1 GLY 140 H 0.06 0.50 -0.32 -0.55 8.43 8.12 1ysqA1 GLY 140 HA2 -0.02 0.06 0.29 -0.51 4.01 3.84 1ysqA1 GLY 140 HA3 0.01 0.09 0.44 -0.51 4.01 4.04 1ysqA1 ARG 141 H 0.15 -0.14 -0.40 -0.55 8.46 7.52 1ysqA1 ARG 141 HA 0.14 0.25 0.69 -0.75 4.34 4.66 1ysqA1 ARG 141 HB2 0.08 -0.12 0.01 -0.04 1.90 1.83 1ysqA1 ARG 141 HB3 0.03 -0.02 0.02 -0.04 1.80 1.79 1ysqA1 ARG 141 HG2 0.07 0.07 0.01 -0.04 1.67 1.78 1ysqA1 ARG 141 HG3 0.10 0.08 -0.11 -0.04 1.67 1.70 1ysqA1 ARG 141 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.19 1ysqA1 ARG 141 HD3 0.04 0.02 -0.02 -0.04 3.22 3.23 1ysqA1 VAL 142 H 0.01 0.17 0.00 -0.55 8.24 7.88 1ysqA1 VAL 142 HA -0.16 0.34 0.94 -0.75 4.13 4.50 1ysqA1 VAL 142 HB -0.01 -0.02 0.11 -0.04 2.12 2.15 1ysqA1 VAL 142 HG13 -0.24 -0.03 -0.09 -0.04 0.97 0.57 1ysqA1 VAL 142 HG23 -0.60 0.03 -0.20 -0.04 0.95 0.14 1ysqA1 PRO 143 HA -0.40 0.07 0.68 -0.51 4.44 4.28 1ysqA1 PRO 143 HB2 -1.02 0.01 0.03 -0.04 2.28 1.25 1ysqA1 PRO 143 HB3 -0.30 -0.02 0.08 -0.04 2.02 1.74 1ysqA1 PRO 143 HG2 -0.02 0.08 0.00 -0.04 2.03 2.05 1ysqA1 PRO 143 HG3 -0.03 -0.02 -0.02 -0.04 2.03 1.92 1ysqA1 PRO 143 HD2 -0.05 0.49 0.28 -0.04 3.68 4.36 1ysqA1 PRO 143 HD3 -0.05 -0.05 -0.26 -0.04 3.65 3.25 1ysqA1 TYR 144 H -0.07 0.38 0.01 -0.55 8.29 8.06 1ysqA1 TYR 144 HA -0.10 0.19 0.95 -0.75 4.56 4.85 1ysqA1 TYR 144 HB2 -0.04 -0.03 -0.05 -0.04 3.06 2.90 1ysqA1 TYR 144 HB3 -0.60 0.09 0.12 -0.04 2.98 2.54 1ysqA1 TYR 144 HD2 -0.18 0.07 -0.06 -0.04 7.15 6.95 1ysqA1 TYR 144 HE2 -0.03 -0.01 -0.04 -0.04 6.85 6.73 1ysqA1 ALA 145 H -0.14 0.52 0.31 -0.55 8.40 8.55 1ysqA1 ALA 145 HA -0.10 0.18 0.75 -0.75 4.34 4.41 1ysqA1 ALA 145 HB3 -0.35 -0.00 -0.15 -0.04 1.41 0.87 1ysqA1 VAL 146 H -0.04 0.63 0.32 -0.55 8.24 8.59 1ysqA1 VAL 146 HA 0.17 0.29 1.16 -0.75 4.13 4.99 1ysqA1 VAL 146 HB 0.02 -0.01 0.06 -0.04 2.12 2.15 1ysqA1 VAL 146 HG13 0.05 0.01 -0.03 -0.04 0.97 0.97 1ysqA1 VAL 146 HG23 0.18 0.00 -0.17 -0.04 0.95 0.92 1ysqA1 SER 147 H 0.06 0.62 0.37 -0.55 8.46 8.97 1ysqA1 SER 147 HA -0.01 0.31 0.93 -0.75 4.49 4.98 1ysqA1 SER 147 HB2 -0.02 0.03 -0.06 -0.04 3.95 3.86 1ysqA1 SER 147 HB3 -0.03 -0.09 -0.28 -0.04 3.93 3.48 1ysqA1 ILE 148 H -0.00 0.58 0.38 -0.55 8.25 8.65 1ysqA1 ILE 148 HA 0.02 0.45 1.03 -0.75 4.18 4.92 1ysqA1 ILE 148 HB 0.00 -0.10 0.14 -0.04 1.89 1.89 1ysqA1 ILE 148 HG12 0.01 0.10 -0.05 -0.04 1.49 1.52 1ysqA1 ILE 148 HG13 0.01 -0.07 -0.20 -0.04 1.21 0.90 1ysqA1 ILE 148 HG23 0.01 0.01 -0.19 -0.04 0.93 0.71 1ysqA1 ILE 148 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.77 1ysqA1 SER 149 H 0.01 0.50 0.19 -0.55 8.46 8.62 1ysqA1 SER 149 HA 0.00 0.23 1.14 -0.75 4.49 5.11 1ysqA1 SER 149 HB2 0.01 -0.01 0.02 -0.04 3.95 3.93 1ysqA1 SER 149 HB3 0.00 -0.01 0.04 -0.04 3.93 3.93 1ysqA1 LEU 150 H 0.00 0.65 0.37 -0.55 8.37 8.85 1ysqA1 LEU 150 HA 0.00 0.07 0.58 -0.75 4.35 4.25 1ysqA1 LEU 150 HB2 0.00 -0.08 0.16 -0.04 1.64 1.68 1ysqA1 LEU 150 HB3 0.00 0.17 -0.23 -0.04 1.64 1.54 1ysqA1 LEU 150 HG 0.00 0.04 -0.32 -0.04 1.64 1.33 1ysqA1 LEU 150 HD13 0.00 -0.00 -0.17 -0.04 0.93 0.72 1ysqA1 LEU 150 HD23 0.00 0.03 -0.25 -0.04 0.89 0.62 1ysqA1 SER 151 H 0.00 0.11 0.22 -0.55 8.46 8.25 1ysqA1 SER 151 HA 0.00 0.36 0.80 -0.75 4.49 4.89 1ysqA1 SER 151 HB2 0.00 0.03 0.22 -0.04 3.95 4.16 1ysqA1 SER 151 HB3 0.00 0.09 0.22 -0.04 3.93 4.20 1ysqA1 THR 152 H 0.00 0.53 0.09 -0.55 8.28 8.34 1ysqA1 THR 152 HA 0.00 0.09 0.35 -0.75 4.39 4.07 1ysqA1 THR 152 HB 0.00 -0.00 0.07 -0.04 4.32 4.35 1ysqA1 THR 152 HG23 0.00 0.02 -0.06 -0.04 1.22 1.15 1ysqA1 SER 153 H 0.00 0.10 -0.14 -0.55 8.46 7.89 1ysqA1 SER 153 HA 0.00 0.11 0.38 -0.75 4.49 4.23 1ysqA1 SER 153 HB2 0.00 0.00 0.12 -0.04 3.95 4.03 1ysqA1 SER 153 HB3 0.00 -0.03 0.05 -0.04 3.93 3.91 1ysqA1 ARG 154 H 0.00 0.04 -0.23 -0.55 8.46 7.72 1ysqA1 ARG 154 HA 0.00 0.12 0.46 -0.75 4.34 4.17 1ysqA1 ARG 154 HB2 0.00 -0.04 0.13 -0.04 1.90 1.95 1ysqA1 ARG 154 HB3 0.00 0.02 0.12 -0.04 1.80 1.89 1ysqA1 ARG 154 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 1ysqA1 ARG 154 HG3 0.00 0.02 -0.14 -0.04 1.67 1.51 1ysqA1 ARG 154 HD2 0.00 -0.04 0.10 -0.04 3.22 3.25 1ysqA1 ARG 154 HD3 0.00 -0.01 0.04 -0.04 3.22 3.21 1ysqA1 LEU 155 H 0.00 0.53 -0.20 -0.55 8.37 8.15 1ysqA1 LEU 155 HA 0.00 0.04 0.28 -0.75 4.35 3.92 1ysqA1 LEU 155 HB2 -0.00 0.01 -0.06 -0.04 1.64 1.56 1ysqA1 LEU 155 HB3 0.00 0.08 0.08 -0.04 1.64 1.76 1ysqA1 LEU 155 HG -0.00 -0.02 -0.26 -0.04 1.64 1.32 1ysqA1 LEU 155 HD13 -0.00 -0.01 -0.16 -0.04 0.93 0.71 1ysqA1 LEU 155 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.73 1ysqA1 LYS 156 H 0.00 0.52 -0.22 -0.55 8.42 8.17 1ysqA1 LYS 156 HA -0.00 -0.02 0.44 -0.75 4.32 3.98 1ysqA1 LYS 156 HB2 0.00 0.11 0.14 -0.04 1.87 2.08 1ysqA1 LYS 156 HB3 0.00 0.00 0.01 -0.04 1.79 1.76 1ysqA1 LYS 156 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.43 1ysqA1 LYS 156 HG3 0.00 -0.05 0.01 -0.04 1.46 1.38 1ysqA1 LYS 156 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.54 1ysqA1 LYS 156 HD3 0.00 0.01 -0.02 -0.04 1.68 1.63 1ysqA1 LYS 156 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1ysqA1 LYS 156 HE3 0.00 -0.04 -0.05 -0.04 2.99 2.86 1ysqA1 GLN 157 H 0.00 0.26 -0.31 -0.55 8.47 7.87 1ysqA1 GLN 157 HA 0.00 0.04 0.44 -0.75 4.36 4.08 1ysqA1 GLN 157 HB2 0.00 0.10 0.21 -0.04 2.15 2.42 1ysqA1 GLN 157 HB3 0.00 -0.03 0.02 -0.04 2.02 1.97 1ysqA1 GLN 157 HG2 0.00 -0.03 0.03 -0.04 2.40 2.35 1ysqA1 GLN 157 HG3 0.00 0.20 0.09 -0.04 2.39 2.64 1ysqA1 GLN 157 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.88 1ysqA1 GLN 157 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1ysqA1 VAL 158 H 0.00 0.38 -0.05 -0.55 8.24 8.03 1ysqA1 VAL 158 HA 0.00 0.17 0.76 -0.75 4.13 4.30 1ysqA1 VAL 158 HB 0.00 -0.01 0.02 -0.04 2.12 2.09 1ysqA1 VAL 158 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.89 1ysqA1 VAL 158 HG23 0.00 0.08 -0.04 -0.04 0.95 0.94 1ysqA1 GLY 159 H -0.00 0.59 0.00 -0.55 8.43 8.47 1ysqA1 GLY 159 HA2 -0.00 0.03 0.37 -0.51 4.01 3.89 1ysqA1 GLY 159 HA3 -0.00 0.11 0.59 -0.51 4.01 4.20 1ysqA1 GLU 160 H -0.00 0.17 0.13 -0.55 8.60 8.36 1ysqA1 GLU 160 HA -0.00 0.10 0.38 -0.75 4.29 4.02 1ysqA1 GLU 160 HB2 -0.00 0.02 0.07 -0.04 2.09 2.13 1ysqA1 GLU 160 HB3 -0.00 -0.00 0.09 -0.04 1.99 2.03 1ysqA1 GLU 160 HG2 -0.00 -0.02 -0.19 -0.04 2.34 2.09 1ysqA1 GLU 160 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.27 1ysqA1 LYS 161 H -0.00 0.12 -0.02 -0.55 8.42 7.96 1ysqA1 LYS 161 HA 0.00 0.10 0.38 -0.75 4.32 4.05 1ysqA1 LYS 161 HB2 -0.00 -0.00 0.07 -0.04 1.87 1.89 1ysqA1 LYS 161 HB3 0.00 0.07 0.00 -0.04 1.79 1.82 1ysqA1 LYS 161 HG2 -0.00 -0.07 0.03 -0.04 1.46 1.38 1ysqA1 LYS 161 HG3 -0.00 0.06 0.01 -0.04 1.46 1.49 1ysqA1 LYS 161 HD2 0.00 0.05 0.00 -0.04 1.69 1.70 1ysqA1 LYS 161 HD3 0.00 -0.04 -0.07 -0.04 1.68 1.53 1ysqA1 LYS 161 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1ysqA1 LYS 161 HE3 0.00 0.06 -0.02 -0.04 2.99 2.99 1ysqA1 ASN 162 H -0.00 0.06 -0.39 -0.55 8.53 7.66 1ysqA1 ASN 162 HA 0.00 0.05 0.42 -0.75 4.76 4.47 1ysqA1 ASN 162 HB2 -0.00 0.23 0.04 -0.04 2.88 3.11 1ysqA1 ASN 162 HB3 0.00 -0.01 0.00 -0.04 2.79 2.74 1ysqA1 ASN 162 HD21 -0.00 -0.14 0.07 -0.04 7.03 6.93 1ysqA1 ASN 162 HD22 -0.00 1.15 0.36 -0.04 7.74 9.21 1ysqA1 LEU 163 H -0.00 0.34 -0.24 -0.55 8.37 7.92 1ysqA1 LEU 163 HA 0.00 0.12 0.55 -0.75 4.35 4.26 1ysqA1 LEU 163 HB2 -0.00 0.06 0.09 -0.04 1.64 1.75 1ysqA1 LEU 163 HB3 0.00 -0.06 -0.03 -0.04 1.64 1.50 1ysqA1 LEU 163 HG 0.00 0.05 -0.09 -0.04 1.64 1.56 1ysqA1 LEU 163 HD13 0.00 -0.02 -0.10 -0.04 0.93 0.77 1ysqA1 LEU 163 HD23 0.00 0.01 -0.01 -0.04 0.89 0.85 1ysqA1 LEU 164 H -0.00 0.48 -0.12 -0.55 8.37 8.19 1ysqA1 LEU 164 HA -0.00 -0.03 0.35 -0.75 4.35 3.92 1ysqA1 LEU 164 HB2 0.00 -0.00 0.03 -0.04 1.64 1.63 1ysqA1 LEU 164 HB3 0.00 0.04 0.12 -0.04 1.64 1.76 1ysqA1 LEU 164 HG 0.01 0.02 -0.15 -0.04 1.64 1.48 1ysqA1 LEU 164 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.87 1ysqA1 LEU 164 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 1ysqA1 LYS 165 H 0.00 0.40 -0.33 -0.55 8.42 7.94 1ysqA1 LYS 165 HA 0.00 0.02 0.38 -0.75 4.32 3.96 1ysqA1 LYS 165 HB2 0.00 0.06 0.11 -0.04 1.87 2.00 1ysqA1 LYS 165 HB3 0.00 0.13 0.11 -0.04 1.79 1.99 1ysqA1 LYS 165 HG2 0.00 -0.03 -0.16 -0.04 1.46 1.22 1ysqA1 LYS 165 HG3 0.00 -0.03 0.03 -0.04 1.46 1.42 1ysqA1 LYS 165 HD2 0.00 -0.03 -0.00 -0.04 1.69 1.62 1ysqA1 LYS 165 HD3 0.00 0.05 0.01 -0.04 1.68 1.71 1ysqA1 LYS 165 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 1ysqA1 LYS 165 HE3 0.00 -0.01 -0.06 -0.04 2.99 2.88 1ysqA1 PRO 166 HA -0.00 0.03 0.53 -0.51 4.44 4.49 1ysqA1 PRO 166 HB2 0.00 0.01 -0.05 -0.04 2.28 2.20 1ysqA1 PRO 166 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 1ysqA1 PRO 166 HG2 0.00 0.13 0.10 -0.04 2.03 2.21 1ysqA1 PRO 166 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1ysqA1 PRO 166 HD2 0.00 0.10 -0.16 -0.04 3.68 3.58 1ysqA1 PRO 166 HD3 0.00 0.12 0.12 -0.04 3.65 3.84 1ysqA1 LEU 167 H -0.00 0.46 -0.29 -0.55 8.37 7.99 1ysqA1 LEU 167 HA -0.01 -0.01 0.38 -0.75 4.35 3.96 1ysqA1 LEU 167 HB2 -0.00 0.01 0.02 -0.04 1.64 1.63 1ysqA1 LEU 167 HB3 -0.00 0.11 0.12 -0.04 1.64 1.83 1ysqA1 LEU 167 HG -0.01 0.03 -0.34 -0.04 1.64 1.28 1ysqA1 LEU 167 HD13 -0.00 -0.02 -0.16 -0.04 0.93 0.71 1ysqA1 LEU 167 HD23 -0.01 -0.02 -0.24 -0.04 0.89 0.58 1ysqA1 ARG 168 H -0.01 0.80 -0.05 -0.55 8.46 8.65 1ysqA1 ARG 168 HA -0.01 0.02 0.47 -0.75 4.34 4.07 1ysqA1 ARG 168 HB2 0.00 0.01 0.11 -0.04 1.90 1.99 1ysqA1 ARG 168 HB3 0.00 0.11 0.17 -0.04 1.80 2.03 1ysqA1 ARG 168 HG2 0.01 -0.05 -0.21 -0.04 1.67 1.37 1ysqA1 ARG 168 HG3 0.02 -0.00 0.07 -0.04 1.67 1.72 1ysqA1 ARG 168 HD2 0.03 -0.02 -0.01 -0.04 3.22 3.19 1ysqA1 ARG 168 HD3 0.03 0.07 0.02 -0.04 3.22 3.29 1ysqA1 GLU 169 H -0.01 0.54 -0.11 -0.55 8.60 8.47 1ysqA1 GLU 169 HA -0.02 -0.00 0.41 -0.75 4.29 3.93 1ysqA1 GLU 169 HB2 -0.01 0.07 0.18 -0.04 2.09 2.29 1ysqA1 GLU 169 HB3 -0.01 -0.05 0.02 -0.04 1.99 1.91 1ysqA1 GLU 169 HG2 -0.01 -0.05 0.04 -0.04 2.34 2.28 1ysqA1 GLU 169 HG3 -0.00 0.10 0.08 -0.04 2.34 2.48 1ysqA1 THR 170 H -0.03 0.56 -0.30 -0.55 8.28 7.97 1ysqA1 THR 170 HA -0.07 -0.01 0.49 -0.75 4.39 4.04 1ysqA1 THR 170 HB -0.03 0.19 0.18 -0.04 4.32 4.62 1ysqA1 THR 170 HG23 -0.04 -0.04 -0.19 -0.04 1.22 0.91 1ysqA1 ALA 171 H -0.05 0.56 -0.01 -0.55 8.40 8.35 1ysqA1 ALA 171 HA -0.07 -0.06 0.41 -0.75 4.34 3.86 1ysqA1 ALA 171 HB3 -0.05 0.05 0.09 -0.04 1.41 1.46 1ysqA1 GLN 172 H -0.05 0.72 -0.13 -0.55 8.47 8.47 1ysqA1 GLN 172 HA -0.03 -0.01 0.44 -0.75 4.36 4.01 1ysqA1 GLN 172 HB2 -0.04 0.12 0.18 -0.04 2.15 2.36 1ysqA1 GLN 172 HB3 -0.04 -0.07 -0.00 -0.04 2.02 1.87 1ysqA1 GLN 172 HG2 0.02 -0.05 0.04 -0.04 2.40 2.37 1ysqA1 GLN 172 HG3 0.01 0.10 0.05 -0.04 2.39 2.51 1ysqA1 GLN 172 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.88 1ysqA1 GLN 172 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 1ysqA1 ALA 173 H -0.16 0.55 -0.15 -0.55 8.40 8.09 1ysqA1 ALA 173 HA -0.20 -0.01 0.44 -0.75 4.34 3.82 1ysqA1 ALA 173 HB3 -0.42 0.03 0.14 -0.04 1.41 1.11 1ysqA1 ILE 174 H -0.33 0.54 -0.05 -0.55 8.25 7.85 1ysqA1 ILE 174 HA -0.26 0.03 0.44 -0.75 4.18 3.64 1ysqA1 ILE 174 HB -0.14 0.11 0.14 -0.04 1.89 1.96 1ysqA1 ILE 174 HG12 -0.24 -0.03 0.01 -0.04 1.49 1.20 1ysqA1 ILE 174 HG13 -0.34 0.15 0.09 -0.04 1.21 1.06 1ysqA1 ILE 174 HG23 -0.12 -0.02 -0.16 -0.04 0.93 0.59 1ysqA1 ILE 174 HD13 -0.31 -0.03 -0.12 -0.04 0.88 0.38 1ysqA1 SER 175 H -0.11 0.71 -0.05 -0.55 8.46 8.46 1ysqA1 SER 175 HA -0.04 0.01 0.42 -0.75 4.49 4.13 1ysqA1 SER 175 HB2 0.01 -0.16 0.19 -0.04 3.95 3.94 1ysqA1 SER 175 HB3 -0.03 0.10 0.22 -0.04 3.93 4.18 1ysqA1 ASN 176 H -0.19 0.65 -0.12 -0.55 8.53 8.32 1ysqA1 ASN 176 HA -0.36 0.00 0.44 -0.75 4.76 4.08 1ysqA1 ASN 176 HB2 -0.26 0.10 0.21 -0.04 2.88 2.90 1ysqA1 ASN 176 HB3 -0.47 -0.07 0.02 -0.04 2.79 2.22 1ysqA1 ASN 176 HD21 -0.04 -0.06 -0.04 -0.04 7.03 6.85 1ysqA1 ASN 176 HD22 -0.08 -0.04 -0.06 -0.04 7.74 7.52 1ysqA1 GLU 177 H -0.30 0.66 -0.04 -0.55 8.60 8.37 1ysqA1 GLU 177 HA -0.33 -0.00 0.51 -0.75 4.29 3.72 1ysqA1 GLU 177 HB2 -0.13 0.15 0.20 -0.04 2.09 2.26 1ysqA1 GLU 177 HB3 -0.03 -0.06 0.02 -0.04 1.99 1.88 1ysqA1 GLU 177 HG2 0.07 -0.06 0.06 -0.04 2.34 2.37 1ysqA1 GLU 177 HG3 -0.07 -0.00 0.06 -0.04 2.34 2.29 1ysqA1 LEU 178 H -0.14 0.65 -0.13 -0.55 8.37 8.20 1ysqA1 LEU 178 HA -0.02 -0.03 0.47 -0.75 4.35 4.02 1ysqA1 LEU 178 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.63 1ysqA1 LEU 178 HB3 -0.03 0.17 0.18 -0.04 1.64 1.92 1ysqA1 LEU 178 HG 0.02 -0.02 -0.21 -0.04 1.64 1.40 1ysqA1 LEU 178 HD13 0.06 -0.03 -0.00 -0.04 0.93 0.91 1ysqA1 LEU 178 HD23 0.13 0.01 -0.06 -0.04 0.89 0.92 1ysqA1 GLY 179 H -0.15 0.66 -0.11 -0.55 8.43 8.29 1ysqA1 GLY 179 HA2 -0.03 -0.12 0.35 -0.51 4.01 3.70 1ysqA1 GLY 179 HA3 -0.09 0.08 0.30 -0.51 4.01 3.78 1ysqA1 PHE 180 H -0.21 0.41 -0.24 -0.55 8.34 7.75 1ysqA1 PHE 180 HA -0.00 -0.02 0.42 -0.75 4.62 4.26 1ysqA1 PHE 180 HB2 0.00 0.11 0.13 -0.04 3.15 3.36 1ysqA1 PHE 180 HB3 0.00 -0.08 0.03 -0.04 3.06 2.98 1ysqA1 PHE 180 HD2 -0.00 -0.04 -0.03 -0.04 7.28 7.18 1ysqA1 PHE 180 HE2 -0.00 -0.05 -0.03 -0.04 7.38 7.25 1ysqA1 PHE 180 HZ -0.01 -0.05 -0.02 -0.04 7.32 7.19 1ysqA1 THR 181 H 0.10 0.40 -0.26 -0.55 8.28 7.97 1ysqA1 THR 181 HA 0.08 0.06 0.44 -0.75 4.39 4.22 1ysqA1 THR 181 HB 0.05 -0.09 0.08 -0.04 4.32 4.33 1ysqA1 THR 181 HG23 0.08 0.08 0.05 -0.04 1.22 1.39 1ysqA1 ALA 188 HA -0.04 -0.05 0.19 -0.75 4.34 3.69 1ysqA1 ALA 188 HB3 -0.07 -0.01 -0.12 -0.04 1.41 1.17 1ysqA1 ILE 189 H -0.01 0.12 0.07 -0.55 8.25 7.88 1ysqA1 ILE 189 HA 0.01 0.11 0.44 -0.75 4.18 3.99 1ysqA1 ILE 189 HB 0.00 -0.04 0.12 -0.04 1.89 1.93 1ysqA1 ILE 189 HG12 -0.00 -0.01 0.06 -0.04 1.49 1.49 1ysqA1 ILE 189 HG13 -0.00 0.01 0.04 -0.04 1.21 1.22 1ysqA1 ILE 189 HG23 0.00 0.01 -0.10 -0.04 0.93 0.80 1ysqA1 ILE 189 HD13 0.00 0.01 0.03 -0.04 0.88 0.88 1ysqA1 THR 190 H 0.03 0.04 -0.30 -0.55 8.28 7.51 1ysqA1 THR 190 HA 0.05 0.21 0.67 -0.75 4.39 4.57 1ysqA1 THR 190 HB 0.10 0.02 0.13 -0.04 4.32 4.52 1ysqA1 THR 190 HG23 -0.02 -0.00 -0.06 -0.04 1.22 1.10 1ysqA1 GLY 191 H 0.03 0.47 -0.62 -0.55 8.43 7.77 1ysqA1 GLY 191 HA2 0.05 0.13 0.36 -0.51 4.01 4.04 1ysqA1 GLY 191 HA3 0.00 0.15 0.13 -0.51 4.01 3.78