============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 46 rings ring int. center anis. iso. TYR 19 0.840 32.178 53.351 113.472 -99.200 -91.000 PHE 23 1.000 37.656 51.078 113.921 -99.200 -91.000 PHE 28 1.000 31.727 41.108 113.358 -99.200 -91.000 HIS 29 0.900 30.399 48.740 116.668 -99.200 -91.000 TYR 30 0.840 31.203 48.694 106.096 -99.200 -91.000 TYR 34 0.840 26.390 46.575 103.371 -99.200 -91.000 TRP 39 1.040 17.597 44.699 106.553 -99.200 -91.000 TRP6 39 1.020 17.913 44.133 108.832 -99.200 -91.000 HIS 55 0.900 7.237 45.001 107.465 -99.200 -91.000 PHE 62 1.000 22.245 53.519 113.197 -99.200 -91.000 TYR 63 0.840 18.661 58.176 119.391 -99.200 -91.000 HIS 65 0.900 27.856 64.961 124.224 -99.200 -91.000 PHE 70 1.000 28.161 62.197 112.276 -99.200 -91.000 TRP 73 1.040 36.663 61.804 120.013 -99.200 -91.000 TRP6 73 1.020 38.971 61.584 119.537 -99.200 -91.000 TYR 76 0.840 27.073 53.209 116.721 -99.200 -91.000 HIS 80 0.900 15.963 45.905 116.888 -99.200 -91.000 PHE 89 1.000 27.681 50.646 124.417 -99.200 -91.000 PHE 90 1.000 34.142 50.933 118.950 -99.200 -91.000 TRP 92 1.040 37.759 56.732 116.333 -99.200 -91.000 TRP6 92 1.020 36.139 56.293 114.664 -99.200 -91.000 TRP 101 1.040 32.226 54.753 129.135 -99.200 -91.000 TRP6 101 1.020 30.659 53.014 129.510 -99.200 -91.000 TRP 112 1.040 20.248 52.649 131.803 -99.200 -91.000 TRP6 112 1.020 22.192 51.656 130.902 -99.200 -91.000 PHE 125 1.000 33.381 50.893 124.674 -99.200 -91.000 PHE 147 1.000 34.707 32.523 120.724 -99.200 -91.000 HIS 152 0.900 32.246 39.824 97.847 -99.200 -91.000 PHE 156 1.000 32.015 36.140 93.102 -99.200 -91.000 PHE 167 1.000 17.484 15.606 104.309 -99.200 -91.000 HIS 180 0.900 9.752 32.630 118.044 -99.200 -91.000 TRP 183 1.040 15.041 30.694 117.596 -99.200 -91.000 TRP6 183 1.020 14.852 33.048 117.423 -99.200 -91.000 TYR 193 0.840 14.674 40.063 113.817 -99.200 -91.000 PHE 200 1.000 11.099 44.003 103.205 -99.200 -91.000 TRP 217 1.040 15.813 27.029 110.881 -99.200 -91.000 TRP6 217 1.020 14.564 25.144 111.577 -99.200 -91.000 PHE 219 1.000 15.651 32.910 109.300 -99.200 -91.000 PHE 223 1.000 26.122 42.769 113.618 -99.200 -91.000 TRP 261 1.040 27.850 39.203 115.853 -99.200 -91.000 TRP6 261 1.020 29.755 39.578 117.205 -99.200 -91.000 TRP 267 1.040 31.195 21.526 120.728 -99.200 -91.000 TRP6 267 1.020 31.593 19.949 119.001 -99.200 -91.000 TYR 278 0.840 32.117 32.470 107.853 -99.200 -91.000 TRP 286 1.040 24.071 40.005 121.543 -99.200 -91.000 TRP6 286 1.020 25.877 40.155 120.007 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqhA1 GLY 7 HA2 0.01 -0.06 0.12 -0.51 4.01 3.57 1sqhA1 GLY 7 HA3 0.01 -0.07 0.21 -0.51 4.01 3.65 1sqhA1 ASP 8 H 0.00 0.04 0.10 -0.55 8.40 7.99 1sqhA1 ASP 8 HA -0.02 0.07 0.39 -0.75 4.63 4.30 1sqhA1 ASP 8 HB2 -0.03 0.03 0.15 -0.04 2.71 2.82 1sqhA1 ASP 8 HB3 -0.04 0.19 0.12 -0.04 2.70 2.93 1sqhA1 ILE 9 H -0.06 0.17 0.12 -0.55 8.25 7.93 1sqhA1 ILE 9 HA -0.08 0.12 0.36 -0.75 4.18 3.82 1sqhA1 ILE 9 HB -0.11 0.10 0.06 -0.04 1.89 1.90 1sqhA1 ILE 9 HG12 -0.56 -0.14 -0.01 -0.04 1.49 0.74 1sqhA1 ILE 9 HG13 -0.40 -0.01 0.07 -0.04 1.21 0.83 1sqhA1 ILE 9 HG23 -0.12 -0.00 -0.15 -0.04 0.93 0.62 1sqhA1 ILE 9 HD13 -0.28 0.04 -0.18 -0.04 0.88 0.42 1sqhA1 LEU 10 H -0.08 -0.04 -0.52 -0.55 8.37 7.19 1sqhA1 LEU 10 HA 0.00 0.17 0.69 -0.75 4.35 4.46 1sqhA1 LEU 10 HB2 -0.22 -0.06 0.01 -0.04 1.64 1.33 1sqhA1 LEU 10 HB3 -0.14 0.03 -0.14 -0.04 1.64 1.34 1sqhA1 LEU 10 HG -0.15 -0.03 -0.14 -0.04 1.64 1.28 1sqhA1 LEU 10 HD13 -0.33 -0.00 -0.14 -0.04 0.93 0.42 1sqhA1 LEU 10 HD23 -0.06 0.01 -0.28 -0.04 0.89 0.51 1sqhA1 ARG 11 H 0.15 0.65 0.30 -0.55 8.46 9.00 1sqhA1 ARG 11 HA 0.14 0.27 0.99 -0.75 4.34 5.00 1sqhA1 ARG 11 HB2 0.09 0.02 -0.02 -0.04 1.90 1.95 1sqhA1 ARG 11 HB3 0.11 -0.07 0.01 -0.04 1.80 1.81 1sqhA1 ARG 11 HG2 0.06 0.14 -0.24 -0.04 1.67 1.59 1sqhA1 ARG 11 HG3 0.07 0.02 0.03 -0.04 1.67 1.75 1sqhA1 ARG 11 HD2 0.06 -0.02 -0.02 -0.04 3.22 3.20 1sqhA1 ARG 11 HD3 0.08 0.05 0.00 -0.04 3.22 3.31 1sqhA1 PRO 12 HA -0.42 0.22 0.59 -0.51 4.44 4.33 1sqhA1 PRO 12 HB2 -0.14 0.04 0.00 -0.04 2.28 2.14 1sqhA1 PRO 12 HB3 -0.21 0.01 0.08 -0.04 2.02 1.86 1sqhA1 PRO 12 HG2 0.00 -0.01 0.12 -0.04 2.03 2.10 1sqhA1 PRO 12 HG3 0.03 0.03 0.08 -0.04 2.03 2.13 1sqhA1 PRO 12 HD2 0.09 0.10 0.23 -0.04 3.68 4.06 1sqhA1 PRO 12 HD3 0.20 0.17 0.17 -0.04 3.65 4.15 1sqhA1 LEU 13 H -0.16 0.55 0.30 -0.55 8.37 8.51 1sqhA1 LEU 13 HA -0.08 0.04 0.58 -0.75 4.35 4.14 1sqhA1 LEU 13 HB2 -0.10 0.02 0.01 -0.04 1.64 1.52 1sqhA1 LEU 13 HB3 -0.21 -0.06 -0.07 -0.04 1.64 1.26 1sqhA1 LEU 13 HG -0.32 -0.04 -0.07 -0.04 1.64 1.16 1sqhA1 LEU 13 HD13 -0.01 0.05 -0.29 -0.04 0.93 0.63 1sqhA1 LEU 13 HD23 -0.55 -0.01 -0.22 -0.04 0.89 0.07 1sqhA1 SER 14 H -0.05 0.05 0.18 -0.55 8.46 8.09 1sqhA1 SER 14 HA -0.03 0.22 0.53 -0.75 4.49 4.45 1sqhA1 SER 14 HB2 -0.01 -0.03 0.19 -0.04 3.95 4.07 1sqhA1 SER 14 HB3 -0.01 0.17 0.15 -0.04 3.93 4.19 1sqhA1 ASP 15 H -0.02 0.22 0.19 -0.55 8.40 8.24 1sqhA1 ASP 15 HA -0.03 0.14 0.45 -0.75 4.63 4.44 1sqhA1 ASP 15 HB2 -0.01 -0.03 0.18 -0.04 2.71 2.81 1sqhA1 ASP 15 HB3 -0.02 0.06 0.03 -0.04 2.70 2.73 1sqhA1 SER 16 H -0.01 0.09 -0.11 -0.55 8.46 7.88 1sqhA1 SER 16 HA -0.00 0.14 0.38 -0.75 4.49 4.25 1sqhA1 SER 16 HB2 0.01 0.08 0.08 -0.04 3.95 4.07 1sqhA1 SER 16 HB3 0.01 -0.05 0.08 -0.04 3.93 3.92 1sqhA1 GLU 17 H -0.03 0.07 -0.39 -0.55 8.60 7.70 1sqhA1 GLU 17 HA 0.09 0.09 0.47 -0.75 4.29 4.18 1sqhA1 GLU 17 HB2 -0.13 -0.00 0.13 -0.04 2.09 2.05 1sqhA1 GLU 17 HB3 -0.49 0.05 -0.05 -0.04 1.99 1.46 1sqhA1 GLU 17 HG2 0.33 0.03 0.02 -0.04 2.34 2.67 1sqhA1 GLU 17 HG3 0.08 -0.03 -0.00 -0.04 2.34 2.34 1sqhA1 VAL 18 H -0.14 0.49 -0.20 -0.55 8.24 7.84 1sqhA1 VAL 18 HA -0.37 0.02 0.37 -0.75 4.13 3.39 1sqhA1 VAL 18 HB -0.15 0.12 0.11 -0.04 2.12 2.16 1sqhA1 VAL 18 HG13 -0.64 -0.00 -0.06 -0.04 0.97 0.22 1sqhA1 VAL 18 HG23 -0.08 0.11 -0.02 -0.04 0.95 0.91 1sqhA1 ASP 19 H -0.07 0.52 -0.19 -0.55 8.40 8.11 1sqhA1 ASP 19 HA -0.05 0.04 0.34 -0.75 4.63 4.21 1sqhA1 ASP 19 HB2 -0.00 0.12 0.16 -0.04 2.71 2.95 1sqhA1 ASP 19 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 1sqhA1 GLU 20 H 0.05 0.32 -0.36 -0.55 8.60 8.07 1sqhA1 GLU 20 HA 0.12 0.02 0.40 -0.75 4.29 4.08 1sqhA1 GLU 20 HB2 0.38 0.12 0.15 -0.04 2.09 2.70 1sqhA1 GLU 20 HB3 0.30 -0.06 -0.04 -0.04 1.99 2.15 1sqhA1 GLU 20 HG2 0.10 -0.02 0.02 -0.04 2.34 2.40 1sqhA1 GLU 20 HG3 0.12 0.16 0.06 -0.04 2.34 2.63 1sqhA1 LEU 21 H 0.02 0.58 -0.15 -0.55 8.37 8.28 1sqhA1 LEU 21 HA 0.37 -0.02 0.38 -0.75 4.35 4.32 1sqhA1 LEU 21 HB2 -0.27 0.01 0.08 -0.04 1.64 1.42 1sqhA1 LEU 21 HB3 -0.24 0.17 0.16 -0.04 1.64 1.68 1sqhA1 LEU 21 HG -0.11 -0.03 -0.18 -0.04 1.64 1.28 1sqhA1 LEU 21 HD13 0.37 0.01 -0.06 -0.04 0.93 1.21 1sqhA1 LEU 21 HD23 -0.44 -0.01 -0.09 -0.04 0.89 0.31 1sqhA1 LEU 22 H -0.01 0.67 -0.22 -0.55 8.37 8.26 1sqhA1 LEU 22 HA 0.08 -0.02 0.38 -0.75 4.35 4.04 1sqhA1 LEU 22 HB2 -0.10 -0.02 -0.02 -0.04 1.64 1.46 1sqhA1 LEU 22 HB3 0.02 0.23 0.16 -0.04 1.64 2.00 1sqhA1 LEU 22 HG 0.18 -0.02 -0.29 -0.04 1.64 1.47 1sqhA1 LEU 22 HD13 -0.04 -0.05 -0.11 -0.04 0.93 0.69 1sqhA1 LEU 22 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.78 1sqhA1 ASP 23 H 0.13 0.50 -0.09 -0.55 8.40 8.39 1sqhA1 ASP 23 HA 0.15 0.05 0.50 -0.75 4.63 4.58 1sqhA1 ASP 23 HB2 0.09 0.05 0.10 -0.04 2.71 2.90 1sqhA1 ASP 23 HB3 0.09 0.06 0.08 -0.04 2.70 2.89 1sqhA1 LEU 24 H 0.22 0.54 -0.25 -0.55 8.37 8.33 1sqhA1 LEU 24 HA 0.11 0.02 0.45 -0.75 4.35 4.18 1sqhA1 LEU 24 HB2 0.36 0.18 0.19 -0.04 1.64 2.33 1sqhA1 LEU 24 HB3 0.37 -0.04 -0.04 -0.04 1.64 1.89 1sqhA1 LEU 24 HG 0.18 0.12 0.01 -0.04 1.64 1.91 1sqhA1 LEU 24 HD13 0.17 -0.04 0.00 -0.04 0.93 1.02 1sqhA1 LEU 24 HD23 0.09 -0.01 0.03 -0.04 0.89 0.96 1sqhA1 TYR 25 H 0.50 0.52 -0.16 -0.55 8.29 8.60 1sqhA1 TYR 25 HA 0.26 0.01 0.45 -0.75 4.56 4.53 1sqhA1 TYR 25 HB2 0.30 0.18 0.09 -0.04 3.06 3.59 1sqhA1 TYR 25 HB3 0.39 -0.12 -0.08 -0.04 2.98 3.13 1sqhA1 TYR 25 HD2 0.42 0.13 -0.00 -0.04 7.15 7.66 1sqhA1 TYR 25 HE2 0.32 0.01 -0.03 -0.04 6.85 7.10 1sqhA1 LYS 26 H 0.26 0.45 -0.24 -0.55 8.42 8.34 1sqhA1 LYS 26 HA -0.27 -0.00 0.24 -0.75 4.32 3.53 1sqhA1 LYS 26 HB2 0.13 0.11 0.11 -0.04 1.87 2.18 1sqhA1 LYS 26 HB3 0.03 0.09 0.16 -0.04 1.79 2.02 1sqhA1 LYS 26 HG2 -0.14 -0.00 -0.14 -0.04 1.46 1.13 1sqhA1 LYS 26 HG3 -0.52 -0.07 -0.04 -0.04 1.46 0.79 1sqhA1 LYS 26 HD2 0.16 0.03 -0.04 -0.04 1.69 1.79 1sqhA1 LYS 26 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 1sqhA1 LYS 26 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.84 1sqhA1 LYS 26 HE3 -0.15 -0.03 -0.01 -0.04 2.99 2.76 1sqhA1 VAL 27 H -0.00 0.67 -0.15 -0.55 8.24 8.21 1sqhA1 VAL 27 HA -0.09 0.01 0.42 -0.75 4.13 3.72 1sqhA1 VAL 27 HB -0.06 0.05 0.18 -0.04 2.12 2.24 1sqhA1 VAL 27 HG13 -0.09 -0.02 -0.09 -0.04 0.97 0.73 1sqhA1 VAL 27 HG23 -0.02 0.05 0.06 -0.04 0.95 1.00 1sqhA1 LYS 28 H -0.22 0.65 0.01 -0.55 8.42 8.31 1sqhA1 LYS 28 HA -0.47 0.01 0.40 -0.75 4.32 3.50 1sqhA1 LYS 28 HB2 -0.82 0.00 0.13 -0.04 1.87 1.13 1sqhA1 LYS 28 HB3 -0.93 -0.02 0.16 -0.04 1.79 0.96 1sqhA1 LYS 28 HG2 -2.96 -0.08 -0.06 -0.04 1.46 -1.69 1sqhA1 LYS 28 HG3 -2.27 0.01 -0.26 -0.04 1.46 -1.10 1sqhA1 LYS 28 HD2 -0.80 0.02 0.09 -0.04 1.69 0.96 1sqhA1 LYS 28 HD3 -1.12 0.00 0.02 -0.04 1.68 0.54 1sqhA1 LYS 28 HE2 -2.34 -0.04 -0.00 -0.04 2.99 0.56 1sqhA1 LYS 28 HE3 -0.93 -0.01 0.02 -0.04 2.99 2.03 1sqhA1 PHE 29 H -0.11 0.62 -0.03 -0.55 8.34 8.26 1sqhA1 PHE 29 HA -0.11 0.25 1.16 -0.75 4.62 5.17 1sqhA1 PHE 29 HB2 0.05 0.04 0.07 -0.04 3.15 3.27 1sqhA1 PHE 29 HB3 0.01 -0.09 0.11 -0.04 3.06 3.05 1sqhA1 PHE 29 HD2 0.04 0.02 0.02 -0.04 7.28 7.33 1sqhA1 PHE 29 HE2 0.13 -0.02 -0.04 -0.04 7.38 7.42 1sqhA1 PHE 29 HZ 0.31 -0.03 -0.04 -0.04 7.32 7.52 1sqhA1 GLY 30 H -0.05 0.41 -0.00 -0.55 8.43 8.24 1sqhA1 GLY 30 HA2 -0.13 0.14 0.44 -0.51 4.01 3.95 1sqhA1 GLY 30 HA3 -0.05 0.11 0.74 -0.51 4.01 4.29 1sqhA1 ILE 31 H -0.18 0.17 0.17 -0.55 8.25 7.85 1sqhA1 ILE 31 HA -0.62 0.10 0.37 -0.75 4.18 3.28 1sqhA1 ILE 31 HB -0.18 0.01 0.16 -0.04 1.89 1.83 1sqhA1 ILE 31 HG12 -0.13 0.02 0.02 -0.04 1.49 1.37 1sqhA1 ILE 31 HG13 -0.08 0.00 0.14 -0.04 1.21 1.23 1sqhA1 ILE 31 HG23 -0.09 -0.01 -0.14 -0.04 0.93 0.65 1sqhA1 ILE 31 HD13 -0.36 0.01 0.02 -0.04 0.88 0.51 1sqhA1 ARG 32 H -0.07 0.12 -0.46 -0.55 8.46 7.50 1sqhA1 ARG 32 HA -0.11 0.21 0.71 -0.75 4.34 4.39 1sqhA1 ARG 32 HB2 -0.04 0.04 -0.03 -0.04 1.90 1.83 1sqhA1 ARG 32 HB3 -0.08 0.03 0.03 -0.04 1.80 1.73 1sqhA1 ARG 32 HG2 -0.08 0.03 -0.09 -0.04 1.67 1.49 1sqhA1 ARG 32 HG3 -0.07 -0.10 -0.12 -0.04 1.67 1.34 1sqhA1 ARG 32 HD2 -0.04 0.00 -0.02 -0.04 3.22 3.12 1sqhA1 ARG 32 HD3 -0.04 0.05 -0.04 -0.04 3.22 3.15 1sqhA1 ASN 33 H 0.02 0.40 -0.23 -0.55 8.53 8.17 1sqhA1 ASN 33 HA 0.05 0.06 0.48 -0.75 4.76 4.60 1sqhA1 ASN 33 HB2 0.15 0.16 -0.00 -0.04 2.88 3.14 1sqhA1 ASN 33 HB3 0.25 0.13 0.05 -0.04 2.79 3.17 1sqhA1 ASN 33 HD21 -0.43 -0.03 0.02 -0.04 7.03 6.55 1sqhA1 ASN 33 HD22 -0.32 0.14 0.04 -0.04 7.74 7.55 1sqhA1 PHE 34 H 0.30 0.19 0.16 -0.55 8.34 8.43 1sqhA1 PHE 34 HA 0.14 0.17 0.36 -0.75 4.62 4.54 1sqhA1 PHE 34 HB2 0.02 -0.02 0.09 -0.04 3.15 3.20 1sqhA1 PHE 34 HB3 0.15 0.01 -0.04 -0.04 3.06 3.14 1sqhA1 PHE 34 HD2 -0.36 -0.03 -0.00 -0.04 7.28 6.84 1sqhA1 PHE 34 HE2 -0.71 0.03 -0.11 -0.04 7.38 6.55 1sqhA1 PHE 34 HZ -0.60 0.01 -0.02 -0.04 7.32 6.66 1sqhA1 HIS 35 H 0.23 0.10 -0.18 -0.55 8.41 8.01 1sqhA1 HIS 35 HA 0.19 0.13 0.52 -0.75 4.63 4.72 1sqhA1 HIS 35 HB2 0.06 -0.01 0.02 -0.04 3.26 3.30 1sqhA1 HIS 35 HB3 -0.35 0.05 -0.06 -0.04 3.20 2.81 1sqhA1 HIS 35 HD2 -0.30 -0.02 0.01 -0.04 6.97 6.61 1sqhA1 HIS 35 HE1 0.14 0.08 -0.02 -0.04 7.75 7.91 1sqhA1 TYR 36 H 0.35 0.09 -0.33 -0.55 8.29 7.84 1sqhA1 TYR 36 HA 0.08 0.05 0.36 -0.75 4.56 4.30 1sqhA1 TYR 36 HB2 0.23 -0.05 -0.14 -0.04 3.06 3.06 1sqhA1 TYR 36 HB3 0.11 0.20 0.02 -0.04 2.98 3.27 1sqhA1 TYR 36 HD2 0.04 0.11 -0.09 -0.04 7.15 7.16 1sqhA1 TYR 36 HE2 -0.08 0.03 -0.03 -0.04 6.85 6.72 1sqhA1 LEU 37 H 0.14 0.41 -0.26 -0.55 8.37 8.12 1sqhA1 LEU 37 HA -0.23 0.07 0.30 -0.75 4.35 3.73 1sqhA1 LEU 37 HB2 0.22 -0.04 0.07 -0.04 1.64 1.85 1sqhA1 LEU 37 HB3 0.16 0.12 -0.02 -0.04 1.64 1.86 1sqhA1 LEU 37 HG 0.06 0.12 -0.16 -0.04 1.64 1.62 1sqhA1 LEU 37 HD13 -0.42 -0.02 -0.21 -0.04 0.93 0.25 1sqhA1 LEU 37 HD23 -0.10 0.02 -0.01 -0.04 0.89 0.76 1sqhA1 LEU 38 H 0.13 0.43 -0.30 -0.55 8.37 8.08 1sqhA1 LEU 38 HA -0.41 0.17 0.44 -0.75 4.35 3.79 1sqhA1 LEU 38 HB2 -0.24 -0.00 0.08 -0.04 1.64 1.44 1sqhA1 LEU 38 HB3 0.05 0.05 0.18 -0.04 1.64 1.88 1sqhA1 LEU 38 HG 0.13 -0.03 -0.16 -0.04 1.64 1.54 1sqhA1 LEU 38 HD13 -0.10 -0.00 -0.13 -0.04 0.93 0.66 1sqhA1 LEU 38 HD23 0.07 -0.03 -0.09 -0.04 0.89 0.80 1sqhA1 LEU 39 H -0.13 0.56 -0.20 -0.55 8.37 8.05 1sqhA1 LEU 39 HA -0.20 -0.03 0.34 -0.75 4.35 3.70 1sqhA1 LEU 39 HB2 -0.19 0.15 0.17 -0.04 1.64 1.74 1sqhA1 LEU 39 HB3 -0.22 -0.04 -0.07 -0.04 1.64 1.28 1sqhA1 LEU 39 HG -0.63 -0.05 -0.07 -0.04 1.64 0.85 1sqhA1 LEU 39 HD13 -0.50 0.02 -0.10 -0.04 0.93 0.31 1sqhA1 LEU 39 HD23 -0.34 -0.02 -0.28 -0.04 0.89 0.21 1sqhA1 TYR 40 H -0.28 0.91 -0.07 -0.55 8.29 8.30 1sqhA1 TYR 40 HA -0.26 -0.05 0.37 -0.75 4.56 3.86 1sqhA1 TYR 40 HB2 -0.95 -0.05 0.03 -0.04 3.06 2.05 1sqhA1 TYR 40 HB3 -0.55 0.08 0.13 -0.04 2.98 2.60 1sqhA1 TYR 40 HD2 -0.15 0.01 -0.12 -0.04 7.15 6.84 1sqhA1 TYR 40 HE2 -0.04 0.00 -0.09 -0.04 6.85 6.69 1sqhA1 ASN 41 H -0.15 0.80 -0.23 -0.55 8.53 8.41 1sqhA1 ASN 41 HA -0.51 0.01 0.29 -0.75 4.76 3.80 1sqhA1 ASN 41 HB2 -0.22 -0.02 -0.19 -0.04 2.88 2.41 1sqhA1 ASN 41 HB3 -0.42 0.15 0.09 -0.04 2.79 2.57 1sqhA1 ASN 41 HD21 -2.98 -0.06 -0.13 -0.04 7.03 3.82 1sqhA1 ASN 41 HD22 -0.93 0.08 -0.16 -0.04 7.74 6.69 1sqhA1 GLN 42 H -0.24 0.66 -0.08 -0.55 8.47 8.25 1sqhA1 GLN 42 HA -0.05 0.06 0.35 -0.75 4.36 3.96 1sqhA1 GLN 42 HB2 0.10 0.07 0.07 -0.04 2.15 2.35 1sqhA1 GLN 42 HB3 0.10 0.01 0.10 -0.04 2.02 2.20 1sqhA1 GLN 42 HG2 0.34 -0.07 -0.07 -0.04 2.40 2.56 1sqhA1 GLN 42 HG3 0.21 -0.05 -0.17 -0.04 2.39 2.34 1sqhA1 GLN 42 HE21 0.36 0.62 0.13 -0.04 6.97 8.04 1sqhA1 GLN 42 HE22 0.21 -0.14 0.09 -0.04 7.69 7.80 1sqhA1 ARG 43 H -0.16 0.60 -0.12 -0.55 8.46 8.23 1sqhA1 ARG 43 HA -0.04 -0.06 0.43 -0.75 4.34 3.93 1sqhA1 ARG 43 HB2 -0.19 0.18 0.09 -0.04 1.90 1.94 1sqhA1 ARG 43 HB3 -0.10 -0.07 0.03 -0.04 1.80 1.62 1sqhA1 ARG 43 HG2 -0.15 0.12 0.04 -0.04 1.67 1.63 1sqhA1 ARG 43 HG3 -0.12 -0.06 -0.06 -0.04 1.67 1.38 1sqhA1 ARG 43 HD2 -0.02 0.00 0.00 -0.04 3.22 3.16 1sqhA1 ARG 43 HD3 -0.08 -0.07 -0.03 -0.04 3.22 3.00 1sqhA1 LYS 44 H -0.36 0.50 -0.35 -0.55 8.42 7.66 1sqhA1 LYS 44 HA -0.17 -0.03 0.45 -0.75 4.32 3.82 1sqhA1 LYS 44 HB2 -0.63 0.03 0.10 -0.04 1.87 1.32 1sqhA1 LYS 44 HB3 -0.44 0.21 0.20 -0.04 1.79 1.71 1sqhA1 LYS 44 HG2 0.01 0.00 -0.20 -0.04 1.46 1.23 1sqhA1 LYS 44 HG3 -0.09 -0.07 0.04 -0.04 1.46 1.31 1sqhA1 LYS 44 HD2 0.04 0.01 -0.03 -0.04 1.69 1.67 1sqhA1 LYS 44 HD3 -0.14 -0.02 -0.04 -0.04 1.68 1.44 1sqhA1 LYS 44 HE2 -0.32 0.01 -0.01 -0.04 2.99 2.63 1sqhA1 LYS 44 HE3 -0.04 0.02 -0.04 -0.04 2.99 2.90 1sqhA1 TRP 45 H -0.07 0.57 -0.03 -0.55 7.97 7.90 1sqhA1 TRP 45 HA -0.06 0.02 0.44 -0.75 4.62 4.26 1sqhA1 TRP 45 HB2 -0.03 0.13 0.22 -0.04 3.23 3.52 1sqhA1 TRP 45 HB3 -0.06 -0.00 0.04 -0.04 3.23 3.16 1sqhA1 TRP 45 HD1 0.04 0.00 -0.05 -0.04 7.22 7.17 1sqhA1 TRP 45 HE1 0.13 0.03 -0.14 -0.04 10.20 10.18 1sqhA1 TRP 45 HE3 0.05 0.12 -0.06 -0.04 7.59 7.66 1sqhA1 TRP 45 HZ2 0.16 0.03 -0.22 -0.04 7.44 7.36 1sqhA1 TRP 45 HZ3 0.10 0.01 -0.06 -0.04 7.13 7.14 1sqhA1 TRP 45 HH2 0.21 -0.13 -0.13 -0.04 7.19 7.11 1sqhA1 ASP 46 H 0.12 0.69 -0.01 -0.55 8.40 8.65 1sqhA1 ASP 46 HA 0.03 -0.01 0.37 -0.75 4.63 4.27 1sqhA1 ASP 46 HB2 0.01 0.11 0.20 -0.04 2.71 2.99 1sqhA1 ASP 46 HB3 0.01 -0.09 0.01 -0.04 2.70 2.58 1sqhA1 ARG 47 H 0.01 0.57 -0.22 -0.55 8.46 8.26 1sqhA1 ARG 47 HA -0.00 -0.06 0.42 -0.75 4.34 3.94 1sqhA1 ARG 47 HB2 -0.02 0.04 0.18 -0.04 1.90 2.06 1sqhA1 ARG 47 HB3 0.01 0.21 0.20 -0.04 1.80 2.18 1sqhA1 ARG 47 HG2 0.01 0.01 0.02 -0.04 1.67 1.66 1sqhA1 ARG 47 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.53 1sqhA1 ARG 47 HD2 -0.00 -0.05 0.06 -0.04 3.22 3.19 1sqhA1 ARG 47 HD3 -0.01 -0.00 0.04 -0.04 3.22 3.21 1sqhA1 GLN 48 H 0.04 0.52 -0.04 -0.55 8.47 8.45 1sqhA1 GLN 48 HA 0.05 -0.02 0.42 -0.75 4.36 4.07 1sqhA1 GLN 48 HB2 -0.01 0.04 0.21 -0.04 2.15 2.35 1sqhA1 GLN 48 HB3 0.16 -0.02 0.04 -0.04 2.02 2.16 1sqhA1 GLN 48 HG2 0.13 -0.07 0.06 -0.04 2.40 2.48 1sqhA1 GLN 48 HG3 0.11 0.30 0.17 -0.04 2.39 2.93 1sqhA1 GLN 48 HE21 0.38 0.40 0.12 -0.04 6.97 7.84 1sqhA1 GLN 48 HE22 0.36 -0.08 0.05 -0.04 7.69 7.98 1sqhA1 LEU 49 H -0.18 0.78 0.07 -0.55 8.37 8.50 1sqhA1 LEU 49 HA -0.42 -0.00 0.34 -0.75 4.35 3.52 1sqhA1 LEU 49 HB2 -0.15 0.08 0.04 -0.04 1.64 1.56 1sqhA1 LEU 49 HB3 -0.24 -0.05 -0.01 -0.04 1.64 1.30 1sqhA1 LEU 49 HG -0.41 0.14 0.07 -0.04 1.64 1.39 1sqhA1 LEU 49 HD13 -0.18 -0.03 -0.10 -0.04 0.93 0.59 1sqhA1 LEU 49 HD23 -1.08 -0.03 -0.01 -0.04 0.89 -0.26 1sqhA1 SER 50 H -0.06 0.41 -0.59 -0.55 8.46 7.68 1sqhA1 SER 50 HA -0.04 -0.01 0.47 -0.75 4.49 4.15 1sqhA1 SER 50 HB2 -0.02 0.05 0.14 -0.04 3.95 4.08 1sqhA1 SER 50 HB3 -0.01 0.26 0.28 -0.04 3.93 4.41 1sqhA1 GLU 51 H -0.00 0.60 0.15 -0.55 8.60 8.80 1sqhA1 GLU 51 HA 0.01 -0.03 0.44 -0.75 4.29 3.95 1sqhA1 GLU 51 HB2 0.04 0.13 0.14 -0.04 2.09 2.37 1sqhA1 GLU 51 HB3 0.03 -0.07 0.11 -0.04 1.99 2.02 1sqhA1 GLU 51 HG2 0.02 -0.09 0.09 -0.04 2.34 2.31 1sqhA1 GLU 51 HG3 0.02 0.29 0.17 -0.04 2.34 2.77 1sqhA1 ALA 52 H 0.01 0.41 -0.59 -0.55 8.40 7.67 1sqhA1 ALA 52 HA 0.06 0.05 0.53 -0.75 4.34 4.22 1sqhA1 ALA 52 HB3 0.15 -0.01 0.04 -0.04 1.41 1.55 1sqhA1 GLN 53 H -0.01 0.38 -0.72 -0.55 8.47 7.58 1sqhA1 GLN 53 HA -0.02 0.06 0.31 -0.75 4.36 3.95 1sqhA1 GLN 53 HB2 -0.01 -0.09 0.21 -0.04 2.15 2.21 1sqhA1 GLN 53 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.01 1sqhA1 GLN 53 HG2 0.00 0.28 -0.50 -0.04 2.40 2.13 1sqhA1 GLN 53 HG3 -0.00 -0.11 -0.06 -0.04 2.39 2.18 1sqhA1 GLN 53 HE21 0.02 0.08 0.10 -0.04 6.97 7.12 1sqhA1 GLN 53 HE22 0.02 -0.02 -0.12 -0.04 7.69 7.53 1sqhA1 ILE 54 H -0.07 0.49 -0.17 -0.55 8.25 7.96 1sqhA1 ILE 54 HA -0.08 0.14 0.85 -0.75 4.18 4.33 1sqhA1 ILE 54 HB -0.20 0.02 0.08 -0.04 1.89 1.75 1sqhA1 ILE 54 HG12 -0.14 -0.02 -0.06 -0.04 1.49 1.23 1sqhA1 ILE 54 HG13 -0.07 0.20 -0.21 -0.04 1.21 1.09 1sqhA1 ILE 54 HG23 -0.31 -0.01 -0.15 -0.04 0.93 0.41 1sqhA1 ILE 54 HD13 -0.36 -0.04 -0.03 -0.04 0.88 0.41 1sqhA1 PRO 55 HA -0.04 -0.03 0.39 -0.51 4.44 4.25 1sqhA1 PRO 55 HB2 -0.02 0.09 -0.00 -0.04 2.28 2.31 1sqhA1 PRO 55 HB3 -0.02 0.01 0.10 -0.04 2.02 2.06 1sqhA1 PRO 55 HG2 -0.03 -0.08 0.06 -0.04 2.03 1.95 1sqhA1 PRO 55 HG3 -0.02 0.01 0.07 -0.04 2.03 2.06 1sqhA1 PRO 55 HD2 -0.06 0.07 0.25 -0.04 3.68 3.91 1sqhA1 PRO 55 HD3 -0.03 0.21 0.20 -0.04 3.65 3.98 1sqhA1 ARG 56 H -0.03 0.05 0.17 -0.55 8.46 8.10 1sqhA1 ARG 56 HA -0.04 0.11 0.41 -0.75 4.34 4.07 1sqhA1 ARG 56 HB2 -0.02 -0.02 0.04 -0.04 1.90 1.86 1sqhA1 ARG 56 HB3 -0.03 -0.03 0.08 -0.04 1.80 1.79 1sqhA1 ARG 56 HG2 -0.03 0.09 0.05 -0.04 1.67 1.74 1sqhA1 ARG 56 HG3 -0.03 0.00 0.10 -0.04 1.67 1.71 1sqhA1 ARG 56 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.16 1sqhA1 ARG 56 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 1sqhA1 ASN 57 H -0.03 0.15 0.09 -0.55 8.53 8.20 1sqhA1 ASN 57 HA -0.03 0.01 0.25 -0.75 4.76 4.24 1sqhA1 ASN 57 HB2 -0.02 0.33 -0.06 -0.04 2.88 3.09 1sqhA1 ASN 57 HB3 -0.02 -0.04 0.11 -0.04 2.79 2.80 1sqhA1 ASN 57 HD21 -0.02 -0.01 -0.04 -0.04 7.03 6.92 1sqhA1 ASN 57 HD22 -0.02 0.00 -0.02 -0.04 7.74 7.67 1sqhA1 ASP 58 H -0.02 0.30 -0.68 -0.55 8.40 7.45 1sqhA1 ASP 58 HA 0.00 0.01 0.33 -0.75 4.63 4.22 1sqhA1 ASP 58 HB2 -0.03 0.28 0.02 -0.04 2.71 2.94 1sqhA1 ASP 58 HB3 0.00 -0.05 -0.01 -0.04 2.70 2.60 1sqhA1 LEU 59 H 0.01 0.16 0.21 -0.55 8.37 8.20 1sqhA1 LEU 59 HA -0.01 0.10 0.32 -0.75 4.35 4.00 1sqhA1 LEU 59 HB2 -0.01 0.06 0.18 -0.04 1.64 1.84 1sqhA1 LEU 59 HB3 -0.00 -0.03 0.07 -0.04 1.64 1.64 1sqhA1 LEU 59 HG -0.02 0.03 0.07 -0.04 1.64 1.68 1sqhA1 LEU 59 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 1sqhA1 LEU 59 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 1sqhA1 ASN 60 H 0.06 0.13 -0.24 -0.55 8.53 7.93 1sqhA1 ASN 60 HA -0.04 0.19 0.81 -0.75 4.76 4.98 1sqhA1 ASN 60 HB2 -0.08 0.02 0.15 -0.04 2.88 2.93 1sqhA1 ASN 60 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.73 1sqhA1 ASN 60 HD21 0.07 0.05 -0.02 -0.04 7.03 7.08 1sqhA1 ASN 60 HD22 0.02 -0.02 -0.01 -0.04 7.74 7.69 1sqhA1 HIS 61 H 0.08 0.38 -0.40 -0.55 8.41 7.93 1sqhA1 HIS 61 HA -0.02 0.17 0.69 -0.75 4.63 4.72 1sqhA1 HIS 61 HB2 -0.04 0.03 -0.10 -0.04 3.26 3.11 1sqhA1 HIS 61 HB3 -0.09 0.00 0.05 -0.04 3.20 3.12 1sqhA1 HIS 61 HD2 0.13 0.00 0.02 -0.04 6.97 7.07 1sqhA1 HIS 61 HE1 0.05 -0.03 -0.08 -0.04 7.75 7.64 1sqhA1 ILE 62 H -0.00 0.21 -0.05 -0.55 8.25 7.86 1sqhA1 ILE 62 HA -0.04 0.01 0.32 -0.75 4.18 3.71 1sqhA1 ILE 62 HB -0.11 -0.01 0.00 -0.04 1.89 1.73 1sqhA1 ILE 62 HG12 -0.05 0.30 0.12 -0.04 1.49 1.82 1sqhA1 ILE 62 HG13 -0.09 -0.11 -0.02 -0.04 1.21 0.94 1sqhA1 ILE 62 HG23 -0.04 0.05 -0.24 -0.04 0.93 0.66 1sqhA1 ILE 62 HD13 -0.09 -0.00 -0.15 -0.04 0.88 0.59 1sqhA1 SER 63 H -0.05 0.04 -0.38 -0.55 8.46 7.52 1sqhA1 SER 63 HA -0.27 0.25 0.47 -0.75 4.49 4.19 1sqhA1 SER 63 HB2 -0.25 -0.05 0.09 -0.04 3.95 3.70 1sqhA1 SER 63 HB3 -0.04 -0.06 0.08 -0.04 3.93 3.87 1sqhA1 LEU 64 H -0.05 0.47 -0.57 -0.55 8.37 7.67 1sqhA1 LEU 64 HA -0.25 0.11 0.66 -0.75 4.35 4.11 1sqhA1 LEU 64 HB2 -0.18 0.18 0.09 -0.04 1.64 1.69 1sqhA1 LEU 64 HB3 -0.37 -0.03 0.11 -0.04 1.64 1.31 1sqhA1 LEU 64 HG -1.70 0.01 -0.05 -0.04 1.64 -0.14 1sqhA1 LEU 64 HD13 -0.22 -0.00 -0.28 -0.04 0.93 0.39 1sqhA1 LEU 64 HD23 -0.26 0.01 -0.06 -0.04 0.89 0.54 1sqhA1 ARG 65 H 0.01 0.53 -0.26 -0.55 8.46 8.18 1sqhA1 ARG 65 HA 0.10 0.17 0.96 -0.75 4.34 4.82 1sqhA1 ARG 65 HB2 -0.05 0.04 0.06 -0.04 1.90 1.91 1sqhA1 ARG 65 HB3 -0.01 -0.07 0.10 -0.04 1.80 1.78 1sqhA1 ARG 65 HG2 -0.03 0.03 -0.03 -0.04 1.67 1.59 1sqhA1 ARG 65 HG3 -0.03 -0.20 -0.03 -0.04 1.67 1.38 1sqhA1 ARG 65 HD2 0.02 0.25 -0.46 -0.04 3.22 2.99 1sqhA1 ARG 65 HD3 -0.05 0.08 -0.32 -0.04 3.22 2.89 1sqhA1 LYS 66 H 0.01 0.26 0.21 -0.55 8.42 8.35 1sqhA1 LYS 66 HA -0.08 0.25 0.74 -0.75 4.32 4.48 1sqhA1 LYS 66 HB2 -0.16 -0.04 -0.07 -0.04 1.87 1.56 1sqhA1 LYS 66 HB3 -0.63 -0.08 -0.12 -0.04 1.79 0.92 1sqhA1 LYS 66 HG2 0.08 0.05 -0.03 -0.04 1.46 1.52 1sqhA1 LYS 66 HG3 0.15 0.06 -0.43 -0.04 1.46 1.19 1sqhA1 LYS 66 HD2 -0.00 -0.01 -0.14 -0.04 1.69 1.49 1sqhA1 LYS 66 HD3 -0.17 -0.09 -0.17 -0.04 1.68 1.22 1sqhA1 LYS 66 HE2 -0.07 -0.05 -0.11 -0.04 2.99 2.71 1sqhA1 LYS 66 HE3 -0.07 -0.02 -0.12 -0.04 2.99 2.73 1sqhA1 GLN 67 H -0.18 0.59 0.30 -0.55 8.47 8.63 1sqhA1 GLN 67 HA -0.19 0.15 1.00 -0.75 4.36 4.57 1sqhA1 GLN 67 HB2 0.03 -0.01 0.21 -0.04 2.15 2.34 1sqhA1 GLN 67 HB3 -0.30 0.03 0.05 -0.04 2.02 1.76 1sqhA1 GLN 67 HG2 -0.08 0.01 -0.01 -0.04 2.40 2.28 1sqhA1 GLN 67 HG3 -0.08 -0.05 -0.35 -0.04 2.39 1.88 1sqhA1 GLN 67 HE21 0.01 0.00 -0.04 -0.04 6.97 6.91 1sqhA1 GLN 67 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 1sqhA1 PHE 68 H -0.03 0.19 0.15 -0.55 8.34 8.09 1sqhA1 PHE 68 HA 0.10 0.17 0.85 -0.75 4.62 4.98 1sqhA1 PHE 68 HB2 -0.13 -0.02 0.11 -0.04 3.15 3.07 1sqhA1 PHE 68 HB3 -0.03 0.03 0.02 -0.04 3.06 3.04 1sqhA1 PHE 68 HD2 0.03 0.02 -0.08 -0.04 7.28 7.21 1sqhA1 PHE 68 HE2 -0.05 0.02 -0.12 -0.04 7.38 7.19 1sqhA1 PHE 68 HZ -0.08 0.07 -0.14 -0.04 7.32 7.13 1sqhA1 TYR 69 H 0.38 0.52 0.43 -0.55 8.29 9.07 1sqhA1 TYR 69 HA 0.06 0.24 0.89 -0.75 4.56 4.99 1sqhA1 TYR 69 HB2 0.02 -0.01 -0.04 -0.04 3.06 2.99 1sqhA1 TYR 69 HB3 0.02 -0.10 -0.11 -0.04 2.98 2.75 1sqhA1 TYR 69 HD2 -0.00 0.09 -0.37 -0.04 7.15 6.82 1sqhA1 TYR 69 HE2 -0.04 0.02 -0.07 -0.04 6.85 6.72 1sqhA1 THR 70 H 0.19 0.48 0.30 -0.55 8.28 8.70 1sqhA1 THR 70 HA 0.17 0.13 0.61 -0.75 4.39 4.54 1sqhA1 THR 70 HB 0.15 0.04 -0.08 -0.04 4.32 4.39 1sqhA1 THR 70 HG23 0.19 0.04 -0.22 -0.04 1.22 1.19 1sqhA1 HIS 71 H 0.22 0.09 0.03 -0.55 8.41 8.20 1sqhA1 HIS 71 HA 0.04 0.24 0.50 -0.75 4.63 4.66 1sqhA1 HIS 71 HB2 0.04 0.01 0.06 -0.04 3.26 3.34 1sqhA1 HIS 71 HB3 0.07 -0.12 0.07 -0.04 3.20 3.18 1sqhA1 HIS 71 HD2 0.02 0.09 0.03 -0.04 6.97 7.06 1sqhA1 HIS 71 HE1 0.03 0.08 -0.06 -0.04 7.75 7.76 1sqhA1 ARG 72 H 0.03 0.92 0.40 -0.55 8.46 9.27 1sqhA1 ARG 72 HA 0.13 0.02 0.34 -0.75 4.34 4.07 1sqhA1 ARG 72 HB2 0.06 0.09 -0.17 -0.04 1.90 1.84 1sqhA1 ARG 72 HB3 0.06 -0.04 0.05 -0.04 1.80 1.82 1sqhA1 ARG 72 HG2 0.07 -0.05 -0.16 -0.04 1.67 1.49 1sqhA1 ARG 72 HG3 0.07 -0.08 0.05 -0.04 1.67 1.68 1sqhA1 ARG 72 HD2 0.03 0.23 -0.19 -0.04 3.22 3.26 1sqhA1 ARG 72 HD3 0.04 -0.02 -0.08 -0.04 3.22 3.12 1sqhA1 ARG 73 H 0.75 -0.00 -0.48 -0.55 8.46 8.18 1sqhA1 ARG 73 HA 0.09 0.25 0.88 -0.75 4.34 4.80 1sqhA1 ARG 73 HB2 0.19 -0.05 0.04 -0.04 1.90 2.04 1sqhA1 ARG 73 HB3 0.06 -0.01 0.16 -0.04 1.80 1.96 1sqhA1 ARG 73 HG2 0.09 0.11 -0.19 -0.04 1.67 1.64 1sqhA1 ARG 73 HG3 0.17 -0.03 -0.17 -0.04 1.67 1.60 1sqhA1 ARG 73 HD2 0.07 -0.01 -0.01 -0.04 3.22 3.22 1sqhA1 ARG 73 HD3 0.08 0.05 -0.05 -0.04 3.22 3.26 1sqhA1 GLY 74 H 0.11 0.69 -0.15 -0.55 8.43 8.55 1sqhA1 GLY 74 HA2 -0.09 0.17 0.80 -0.51 4.01 4.38 1sqhA1 GLY 74 HA3 -0.10 -0.08 0.26 -0.51 4.01 3.57 1sqhA1 ASN 75 H -0.05 0.14 0.13 -0.55 8.53 8.20 1sqhA1 ASN 75 HA -0.03 0.28 0.94 -0.75 4.76 5.20 1sqhA1 ASN 75 HB2 -0.11 0.12 0.06 -0.04 2.88 2.91 1sqhA1 ASN 75 HB3 -0.19 -0.12 0.22 -0.04 2.79 2.66 1sqhA1 ASN 75 HD21 -0.16 0.05 0.00 -0.04 7.03 6.88 1sqhA1 ASN 75 HD22 -0.12 0.06 0.00 -0.04 7.74 7.64 1sqhA1 PHE 76 H 0.18 0.32 0.09 -0.55 8.34 8.38 1sqhA1 PHE 76 HA 0.02 0.02 0.33 -0.75 4.62 4.24 1sqhA1 PHE 76 HB2 0.08 0.15 0.05 -0.04 3.15 3.39 1sqhA1 PHE 76 HB3 0.06 0.05 0.07 -0.04 3.06 3.21 1sqhA1 PHE 76 HD2 0.04 0.02 -0.13 -0.04 7.28 7.18 1sqhA1 PHE 76 HE2 0.03 -0.00 -0.14 -0.04 7.38 7.22 1sqhA1 PHE 76 HZ 0.01 -0.01 0.01 -0.04 7.32 7.28 1sqhA1 ARG 77 H -0.52 0.01 -0.55 -0.55 8.46 6.84 1sqhA1 ARG 77 HA -0.20 0.19 0.55 -0.75 4.34 4.12 1sqhA1 ARG 77 HB2 -0.36 -0.04 0.01 -0.04 1.90 1.47 1sqhA1 ARG 77 HB3 -0.23 0.08 -0.03 -0.04 1.80 1.58 1sqhA1 ARG 77 HG2 -0.37 0.07 -0.05 -0.04 1.67 1.28 1sqhA1 ARG 77 HG3 -1.45 -0.09 -0.09 -0.04 1.67 -0.00 1sqhA1 ARG 77 HD2 -0.26 0.03 -0.03 -0.04 3.22 2.92 1sqhA1 ARG 77 HD3 -0.25 0.04 -0.03 -0.04 3.22 2.94 1sqhA1 THR 78 H -0.31 0.21 -0.03 -0.55 8.28 7.59 1sqhA1 THR 78 HA -0.37 0.15 0.42 -0.75 4.39 3.83 1sqhA1 THR 78 HB -0.91 0.05 0.10 -0.04 4.32 3.52 1sqhA1 THR 78 HG23 -0.33 0.01 0.11 -0.04 1.22 0.98 1sqhA1 TRP 79 H -0.28 0.09 -0.12 -0.55 7.97 7.11 1sqhA1 TRP 79 HA -0.93 0.36 0.93 -0.75 4.62 4.23 1sqhA1 TRP 79 HB2 -0.28 -0.04 0.03 -0.04 3.23 2.89 1sqhA1 TRP 79 HB3 -0.42 -0.19 0.14 -0.04 3.23 2.71 1sqhA1 TRP 79 HD1 -0.09 -0.02 -0.00 -0.04 7.22 7.07 1sqhA1 TRP 79 HE1 -0.03 0.04 0.00 -0.04 10.20 10.17 1sqhA1 TRP 79 HE3 0.08 0.06 -0.03 -0.04 7.59 7.66 1sqhA1 TRP 79 HZ2 0.02 0.02 0.01 -0.04 7.44 7.45 1sqhA1 TRP 79 HZ3 0.22 0.08 0.06 -0.04 7.13 7.44 1sqhA1 TRP 79 HH2 0.07 0.03 0.04 -0.04 7.19 7.29 1sqhA1 GLY 80 H -0.38 0.21 -0.22 -0.55 8.43 7.48 1sqhA1 GLY 80 HA2 -0.02 0.26 0.35 -0.51 4.01 4.09 1sqhA1 GLY 80 HA3 -0.91 0.02 0.33 -0.51 4.01 2.95 1sqhA1 THR 81 H -0.00 -0.13 -0.31 -0.55 8.28 7.29 1sqhA1 THR 81 HA 0.10 0.30 0.62 -0.75 4.39 4.66 1sqhA1 THR 81 HB 0.13 -0.07 0.07 -0.04 4.32 4.40 1sqhA1 THR 81 HG23 0.01 0.01 -0.17 -0.04 1.22 1.02 1sqhA1 TYR 82 H 0.13 0.51 0.50 -0.55 8.29 8.89 1sqhA1 TYR 82 HA 0.13 0.28 0.90 -0.75 4.56 5.12 1sqhA1 TYR 82 HB2 0.15 0.01 0.12 -0.04 3.06 3.31 1sqhA1 TYR 82 HB3 0.17 0.06 -0.30 -0.04 2.98 2.87 1sqhA1 TYR 82 HD2 0.32 0.11 -0.14 -0.04 7.15 7.40 1sqhA1 TYR 82 HE2 0.14 -0.03 -0.18 -0.04 6.85 6.74 1sqhA1 VAL 83 H 0.28 0.52 0.32 -0.55 8.24 8.82 1sqhA1 VAL 83 HA -0.18 0.28 0.99 -0.75 4.13 4.47 1sqhA1 VAL 83 HB 0.01 -0.08 -0.02 -0.04 2.12 1.98 1sqhA1 VAL 83 HG13 -0.09 0.02 -0.13 -0.04 0.97 0.72 1sqhA1 VAL 83 HG23 -0.17 -0.03 -0.23 -0.04 0.95 0.48 1sqhA1 SER 84 H 0.05 0.63 0.36 -0.55 8.46 8.95 1sqhA1 SER 84 HA 0.06 0.32 1.06 -0.75 4.49 5.18 1sqhA1 SER 84 HB2 -0.39 0.03 -0.09 -0.04 3.95 3.46 1sqhA1 SER 84 HB3 0.03 -0.04 -0.09 -0.04 3.93 3.79 1sqhA1 LEU 85 H -0.02 0.47 0.31 -0.55 8.37 8.59 1sqhA1 LEU 85 HA -0.03 0.27 1.04 -0.75 4.35 4.87 1sqhA1 LEU 85 HB2 0.16 -0.01 0.16 -0.04 1.64 1.91 1sqhA1 LEU 85 HB3 -0.02 0.04 0.02 -0.04 1.64 1.63 1sqhA1 LEU 85 HG -0.06 -0.04 -0.35 -0.04 1.64 1.15 1sqhA1 LEU 85 HD13 -0.23 -0.01 -0.10 -0.04 0.93 0.55 1sqhA1 LEU 85 HD23 -0.15 0.03 -0.06 -0.04 0.89 0.66 1sqhA1 HIS 86 H 0.03 0.58 0.39 -0.55 8.41 8.87 1sqhA1 HIS 86 HA -0.07 0.21 0.95 -0.75 4.63 4.97 1sqhA1 HIS 86 HB2 -0.07 -0.01 -0.02 -0.04 3.26 3.12 1sqhA1 HIS 86 HB3 -0.06 -0.06 0.11 -0.04 3.20 3.15 1sqhA1 HIS 86 HD2 0.01 0.19 0.05 -0.04 6.97 7.18 1sqhA1 HIS 86 HE1 -0.25 -0.13 -0.14 -0.04 7.75 7.18 1sqhA1 ARG 87 H -0.69 0.36 0.16 -0.55 8.46 7.74 1sqhA1 ARG 87 HA -0.15 0.28 1.05 -0.75 4.34 4.77 1sqhA1 ARG 87 HB2 -0.13 -0.03 -0.20 -0.04 1.90 1.51 1sqhA1 ARG 87 HB3 -0.19 -0.01 -0.00 -0.04 1.80 1.56 1sqhA1 ARG 87 HG2 -0.09 -0.02 -0.16 -0.04 1.67 1.35 1sqhA1 ARG 87 HG3 -0.09 0.06 -0.18 -0.04 1.67 1.42 1sqhA1 ARG 87 HD2 -0.07 -0.04 -0.12 -0.04 3.22 2.95 1sqhA1 ARG 87 HD3 -0.06 -0.01 -0.10 -0.04 3.22 3.01 1sqhA1 ASP 88 H -0.07 0.44 -0.04 -0.55 8.40 8.17 1sqhA1 ASP 88 HA -0.10 0.08 0.52 -0.75 4.63 4.38 1sqhA1 ASP 88 HB2 0.01 0.11 -0.08 -0.04 2.71 2.71 1sqhA1 ASP 88 HB3 0.03 -0.10 0.18 -0.04 2.70 2.76 1sqhA1 ILE 89 H 0.03 0.13 0.11 -0.55 8.25 7.97 1sqhA1 ILE 89 HA 0.01 0.13 0.71 -0.75 4.18 4.28 1sqhA1 ILE 89 HB 0.06 0.03 0.01 -0.04 1.89 1.95 1sqhA1 ILE 89 HG12 0.05 0.01 -0.13 -0.04 1.49 1.38 1sqhA1 ILE 89 HG13 0.08 -0.17 -0.29 -0.04 1.21 0.79 1sqhA1 ILE 89 HG23 0.04 0.03 -0.13 -0.04 0.93 0.83 1sqhA1 ILE 89 HD13 0.14 -0.01 -0.45 -0.04 0.88 0.52 1sqhA1 VAL 90 H 0.03 -0.00 0.12 -0.55 8.24 7.83 1sqhA1 VAL 90 HA -0.00 0.26 0.83 -0.75 4.13 4.46 1sqhA1 VAL 90 HB -0.00 0.00 0.13 -0.04 2.12 2.21 1sqhA1 VAL 90 HG13 0.02 0.03 -0.04 -0.04 0.97 0.94 1sqhA1 VAL 90 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.85 1sqhA1 GLN 91 H -0.03 0.21 0.14 -0.55 8.47 8.24 1sqhA1 GLN 91 HA -0.03 0.38 0.99 -0.75 4.36 4.94 1sqhA1 GLN 91 HB2 -0.07 0.03 0.07 -0.04 2.15 2.14 1sqhA1 GLN 91 HB3 -0.09 -0.11 0.15 -0.04 2.02 1.93 1sqhA1 GLN 91 HG2 -0.10 0.02 -0.19 -0.04 2.40 2.10 1sqhA1 GLN 91 HG3 -0.08 0.07 0.05 -0.04 2.39 2.40 1sqhA1 GLN 91 HE21 -0.16 0.61 0.20 -0.04 6.97 7.58 1sqhA1 GLN 91 HE22 -0.10 -0.02 0.00 -0.04 7.69 7.53 1sqhA1 SER 92 H 0.04 0.60 0.36 -0.55 8.46 8.92 1sqhA1 SER 92 HA -0.04 0.34 1.12 -0.75 4.49 5.16 1sqhA1 SER 92 HB2 0.06 -0.05 0.09 -0.04 3.95 4.01 1sqhA1 SER 92 HB3 -0.07 -0.01 -0.01 -0.04 3.93 3.81 1sqhA1 VAL 93 H -0.10 0.73 0.43 -0.55 8.24 8.74 1sqhA1 VAL 93 HA -0.06 0.38 1.19 -0.75 4.13 4.89 1sqhA1 VAL 93 HB -0.08 -0.06 0.03 -0.04 2.12 1.98 1sqhA1 VAL 93 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 1sqhA1 VAL 93 HG23 -0.22 0.00 -0.21 -0.04 0.95 0.48 1sqhA1 SER 94 H -0.02 0.46 0.34 -0.55 8.46 8.70 1sqhA1 SER 94 HA -0.24 0.30 0.88 -0.75 4.49 4.68 1sqhA1 SER 94 HB2 -0.04 0.01 -0.10 -0.04 3.95 3.78 1sqhA1 SER 94 HB3 0.11 -0.07 0.02 -0.04 3.93 3.95 1sqhA1 PHE 95 H -0.45 0.35 0.21 -0.55 8.34 7.90 1sqhA1 PHE 95 HA -0.87 0.15 0.59 -0.75 4.62 3.73 1sqhA1 PHE 95 HB2 -0.44 0.06 0.20 -0.04 3.15 2.92 1sqhA1 PHE 95 HB3 -0.33 0.07 0.02 -0.04 3.06 2.77 1sqhA1 PHE 95 HD2 -0.44 0.00 -0.37 -0.04 7.28 6.43 1sqhA1 PHE 95 HE2 -0.39 -0.02 -0.10 -0.04 7.38 6.83 1sqhA1 PHE 95 HZ 0.00 -0.00 -0.10 -0.04 7.32 7.18 1sqhA1 PHE 96 H -0.25 0.52 0.40 -0.55 8.34 8.46 1sqhA1 PHE 96 HA 0.16 0.06 0.54 -0.75 4.62 4.63 1sqhA1 PHE 96 HB2 -0.57 0.07 -0.19 -0.04 3.15 2.42 1sqhA1 PHE 96 HB3 0.19 0.05 -0.07 -0.04 3.06 3.19 1sqhA1 PHE 96 HD2 0.45 0.06 0.01 -0.04 7.28 7.76 1sqhA1 PHE 96 HE2 0.45 -0.04 -0.05 -0.04 7.38 7.70 1sqhA1 PHE 96 HZ 0.20 0.01 0.02 -0.04 7.32 7.50 1sqhA1 SER 97 H -1.09 0.38 0.21 -0.55 8.46 7.41 1sqhA1 SER 97 HA 0.05 0.27 0.28 -0.75 4.49 4.34 1sqhA1 SER 97 HB2 -0.11 0.11 0.08 -0.04 3.95 3.99 1sqhA1 SER 97 HB3 -0.21 -0.03 -0.04 -0.04 3.93 3.60 1sqhA1 TRP 98 H -0.25 0.60 0.20 -0.55 7.97 7.98 1sqhA1 TRP 98 HA 0.12 0.24 0.99 -0.75 4.62 5.22 1sqhA1 TRP 98 HB2 0.34 0.02 0.18 -0.04 3.23 3.73 1sqhA1 TRP 98 HB3 0.68 -0.01 -0.02 -0.04 3.23 3.83 1sqhA1 TRP 98 HD1 0.43 -0.05 -0.03 -0.04 7.22 7.53 1sqhA1 TRP 98 HE1 0.18 0.15 0.05 -0.04 10.20 10.55 1sqhA1 TRP 98 HE3 0.50 -0.08 -0.12 -0.04 7.59 7.85 1sqhA1 TRP 98 HZ2 -0.09 0.11 -0.14 -0.04 7.44 7.28 1sqhA1 TRP 98 HZ3 -1.41 -0.03 -0.12 -0.04 7.13 5.53 1sqhA1 TRP 98 HH2 -0.26 -0.01 -0.20 -0.04 7.19 6.68 1sqhA1 GLN 99 H -0.18 -0.00 -0.16 -0.55 8.47 7.58 1sqhA1 GLN 99 HA -1.31 0.18 0.49 -0.75 4.36 2.96 1sqhA1 GLN 99 HB2 -0.87 -0.02 0.12 -0.04 2.15 1.35 1sqhA1 GLN 99 HB3 -0.43 -0.17 0.14 -0.04 2.02 1.51 1sqhA1 GLN 99 HG2 -0.73 -0.05 -0.04 -0.04 2.40 1.54 1sqhA1 GLN 99 HG3 -2.46 0.15 0.07 -0.04 2.39 0.10 1sqhA1 GLN 99 HE21 -0.07 -0.00 0.03 -0.04 6.97 6.88 1sqhA1 GLN 99 HE22 -0.24 0.13 0.02 -0.04 7.69 7.57 1sqhA1 PRO 100 HA 0.01 0.11 0.37 -0.51 4.44 4.42 1sqhA1 PRO 100 HB2 -0.05 -0.02 0.06 -0.04 2.28 2.23 1sqhA1 PRO 100 HB3 0.04 0.05 0.16 -0.04 2.02 2.23 1sqhA1 PRO 100 HG2 0.15 0.03 0.13 -0.04 2.03 2.30 1sqhA1 PRO 100 HG3 0.15 0.14 0.18 -0.04 2.03 2.46 1sqhA1 PRO 100 HD2 -0.85 0.03 0.23 -0.04 3.68 3.05 1sqhA1 PRO 100 HD3 -0.43 0.23 0.39 -0.04 3.65 3.81 1sqhA1 ASP 101 H -0.17 -0.00 -0.45 -0.55 8.40 7.22 1sqhA1 ASP 101 HA -0.00 0.22 0.89 -0.75 4.63 4.98 1sqhA1 ASP 101 HB2 -0.02 0.12 -0.18 -0.04 2.71 2.59 1sqhA1 ASP 101 HB3 -0.05 -0.07 0.08 -0.04 2.70 2.62 1sqhA1 GLY 102 H 0.05 0.26 0.02 -0.55 8.43 8.22 1sqhA1 GLY 102 HA2 0.14 0.08 0.31 -0.51 4.01 4.03 1sqhA1 GLY 102 HA3 0.07 0.13 0.46 -0.51 4.01 4.16 1sqhA1 ALA 103 H -0.02 0.06 -0.66 -0.55 8.40 7.23 1sqhA1 ALA 103 HA -0.16 -0.07 0.26 -0.75 4.34 3.61 1sqhA1 ALA 103 HB3 0.03 0.06 -0.04 -0.04 1.41 1.42 1sqhA1 ALA 104 H -0.04 0.19 -0.14 -0.55 8.40 7.86 1sqhA1 ALA 104 HA 0.14 0.16 0.28 -0.75 4.34 4.16 1sqhA1 ALA 104 HB3 0.02 0.03 0.05 -0.04 1.41 1.46 1sqhA1 GLU 105 H -0.05 0.07 -0.13 -0.55 8.60 7.95 1sqhA1 GLU 105 HA 0.11 0.11 0.31 -0.75 4.29 4.07 1sqhA1 GLU 105 HB2 0.07 0.04 0.08 -0.04 2.09 2.24 1sqhA1 GLU 105 HB3 0.00 -0.07 0.03 -0.04 1.99 1.90 1sqhA1 GLU 105 HG2 0.12 0.01 -0.24 -0.04 2.34 2.19 1sqhA1 GLU 105 HG3 0.09 0.05 0.00 -0.04 2.34 2.44 1sqhA1 LEU 106 H -0.13 0.10 -0.36 -0.55 8.37 7.43 1sqhA1 LEU 106 HA -0.21 0.04 0.38 -0.75 4.35 3.80 1sqhA1 LEU 106 HB2 -0.36 -0.07 0.01 -0.04 1.64 1.18 1sqhA1 LEU 106 HB3 -0.54 0.21 0.13 -0.04 1.64 1.40 1sqhA1 LEU 106 HG -1.36 0.02 -0.35 -0.04 1.64 -0.08 1sqhA1 LEU 106 HD13 -0.54 0.00 -0.06 -0.04 0.93 0.29 1sqhA1 LEU 106 HD23 -1.28 0.00 -0.13 -0.04 0.89 -0.56 1sqhA1 TRP 107 H -0.14 0.51 0.01 -0.55 7.97 7.80 1sqhA1 TRP 107 HA -0.18 -0.01 0.37 -0.75 4.62 4.04 1sqhA1 TRP 107 HB2 -0.08 0.09 0.09 -0.04 3.23 3.29 1sqhA1 TRP 107 HB3 -0.09 -0.01 0.01 -0.04 3.23 3.10 1sqhA1 TRP 107 HD1 -0.05 0.35 0.04 -0.04 7.22 7.51 1sqhA1 TRP 107 HE1 0.13 -0.01 -0.02 -0.04 10.20 10.26 1sqhA1 TRP 107 HE3 -0.15 -0.02 -0.03 -0.04 7.59 7.35 1sqhA1 TRP 107 HZ2 0.24 -0.04 0.07 -0.04 7.44 7.67 1sqhA1 TRP 107 HZ3 -0.11 0.04 -0.12 -0.04 7.13 6.90 1sqhA1 TRP 107 HH2 0.06 0.05 -0.01 -0.04 7.19 7.24 1sqhA1 GLU 108 H 0.09 0.51 -0.37 -0.55 8.60 8.28 1sqhA1 GLU 108 HA 0.07 0.05 0.41 -0.75 4.29 4.06 1sqhA1 GLU 108 HB2 0.12 0.05 0.02 -0.04 2.09 2.24 1sqhA1 GLU 108 HB3 0.16 0.09 0.07 -0.04 1.99 2.27 1sqhA1 GLU 108 HG2 0.06 -0.01 -0.08 -0.04 2.34 2.28 1sqhA1 GLU 108 HG3 0.07 0.01 0.02 -0.04 2.34 2.41 1sqhA1 CYS 109 H -0.04 0.38 -0.24 -0.55 8.50 8.05 1sqhA1 CYS 109 HA -0.15 -0.02 0.30 -0.75 4.58 3.97 1sqhA1 CYS 109 HB2 -0.17 0.30 0.23 -0.04 2.97 3.29 1sqhA1 CYS 109 HB3 -0.14 -0.06 -0.15 -0.04 2.97 2.58 1sqhA1 LEU 110 H -0.19 0.51 0.01 -0.55 8.37 8.16 1sqhA1 LEU 110 HA -0.05 -0.00 0.31 -0.75 4.35 3.86 1sqhA1 LEU 110 HB2 -0.07 0.01 0.03 -0.04 1.64 1.57 1sqhA1 LEU 110 HB3 0.08 0.01 -0.04 -0.04 1.64 1.65 1sqhA1 LEU 110 HG -0.76 0.06 -0.08 -0.04 1.64 0.82 1sqhA1 LEU 110 HD13 -1.78 -0.01 -0.10 -0.04 0.93 -1.01 1sqhA1 LEU 110 HD23 -0.54 -0.01 -0.10 -0.04 0.89 0.20 1sqhA1 GLU 111 H 0.08 0.50 -0.31 -0.55 8.60 8.32 1sqhA1 GLU 111 HA 0.03 0.10 0.58 -0.75 4.29 4.24 1sqhA1 GLU 111 HB2 0.04 0.06 0.11 -0.04 2.09 2.26 1sqhA1 GLU 111 HB3 -0.02 -0.04 0.03 -0.04 1.99 1.92 1sqhA1 GLU 111 HG2 0.01 -0.05 -0.03 -0.04 2.34 2.23 1sqhA1 GLU 111 HG3 0.24 0.00 0.06 -0.04 2.34 2.60 1sqhA1 GLN 112 H 0.00 0.46 -0.07 -0.55 8.47 8.32 1sqhA1 GLN 112 HA -0.00 0.16 0.70 -0.75 4.36 4.47 1sqhA1 GLN 112 HB2 -0.05 0.18 0.15 -0.04 2.15 2.39 1sqhA1 GLN 112 HB3 -0.03 -0.11 0.10 -0.04 2.02 1.94 1sqhA1 GLN 112 HG2 -0.01 0.00 0.02 -0.04 2.40 2.38 1sqhA1 GLN 112 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.36 1sqhA1 GLN 112 HE21 0.04 -0.06 -0.01 -0.04 6.97 6.91 1sqhA1 GLN 112 HE22 0.02 -0.00 0.02 -0.04 7.69 7.69 1sqhA1 THR 113 H 0.02 0.32 -0.24 -0.55 8.28 7.83 1sqhA1 THR 113 HA -0.04 -0.06 0.57 -0.75 4.39 4.10 1sqhA1 THR 113 HB -0.09 0.09 0.07 -0.04 4.32 4.35 1sqhA1 THR 113 HG23 0.01 0.03 -0.10 -0.04 1.22 1.11 1sqhA1 GLN 114 H -0.05 0.03 0.19 -0.55 8.47 8.09 1sqhA1 GLN 114 HA 0.06 0.29 0.80 -0.75 4.36 4.75 1sqhA1 GLN 114 HB2 -0.01 -0.05 0.06 -0.04 2.15 2.10 1sqhA1 GLN 114 HB3 0.01 0.02 0.18 -0.04 2.02 2.19 1sqhA1 GLN 114 HG2 0.03 0.14 -0.12 -0.04 2.40 2.42 1sqhA1 GLN 114 HG3 0.01 0.01 -0.27 -0.04 2.39 2.09 1sqhA1 GLN 114 HE21 0.01 -0.04 -0.00 -0.04 6.97 6.90 1sqhA1 GLN 114 HE22 0.02 0.06 -0.01 -0.04 7.69 7.71 1sqhA1 LEU 115 H -0.12 0.02 0.05 -0.55 8.37 7.78 1sqhA1 LEU 115 HA -0.11 0.21 0.67 -0.75 4.35 4.37 1sqhA1 LEU 115 HB2 -0.30 -0.00 -0.03 -0.04 1.64 1.26 1sqhA1 LEU 115 HB3 -0.25 0.05 0.06 -0.04 1.64 1.47 1sqhA1 LEU 115 HG -0.19 -0.17 0.05 -0.04 1.64 1.30 1sqhA1 LEU 115 HD13 -0.47 0.03 -0.04 -0.04 0.93 0.40 1sqhA1 LEU 115 HD23 -0.09 0.03 -0.08 -0.04 0.89 0.71 1sqhA1 ILE 116 H -0.19 0.06 -0.25 -0.55 8.25 7.32 1sqhA1 ILE 116 HA -0.36 0.13 0.61 -0.75 4.18 3.81 1sqhA1 ILE 116 HB -0.77 0.09 -0.02 -0.04 1.89 1.15 1sqhA1 ILE 116 HG12 -0.40 0.04 -0.15 -0.04 1.49 0.94 1sqhA1 ILE 116 HG13 -0.31 -0.13 -0.16 -0.04 1.21 0.57 1sqhA1 ILE 116 HG23 -1.48 -0.02 -0.27 -0.04 0.93 -0.87 1sqhA1 ILE 116 HD13 -0.39 0.04 -0.09 -0.04 0.88 0.40 1sqhA1 GLU 117 H -0.30 0.17 0.02 -0.55 8.60 7.95 1sqhA1 GLU 117 HA -0.09 0.20 0.65 -0.75 4.29 4.30 1sqhA1 GLU 117 HB2 -0.10 -0.01 0.16 -0.04 2.09 2.10 1sqhA1 GLU 117 HB3 -0.05 -0.03 0.11 -0.04 1.99 1.99 1sqhA1 GLU 117 HG2 -0.08 0.09 -0.15 -0.04 2.34 2.16 1sqhA1 GLU 117 HG3 -0.14 0.02 0.00 -0.04 2.34 2.19 1sqhA1 TRP 118 H -0.14 0.48 -0.15 -0.55 7.97 7.61 1sqhA1 TRP 118 HA -0.00 0.03 0.26 -0.75 4.62 4.15 1sqhA1 TRP 118 HB2 -0.01 0.07 0.04 -0.04 3.23 3.29 1sqhA1 TRP 118 HB3 -0.00 0.06 0.00 -0.04 3.23 3.24 1sqhA1 TRP 118 HD1 -0.03 0.06 0.04 -0.04 7.22 7.25 1sqhA1 TRP 118 HE1 -0.05 0.14 -0.01 -0.04 10.20 10.24 1sqhA1 TRP 118 HE3 0.01 -0.01 -0.02 -0.04 7.59 7.53 1sqhA1 TRP 118 HZ2 -0.07 0.24 -0.01 -0.04 7.44 7.56 1sqhA1 TRP 118 HZ3 0.04 -0.01 -0.06 -0.04 7.13 7.06 1sqhA1 TRP 118 HH2 -0.03 -0.07 -0.08 -0.04 7.19 6.97 1sqhA1 THR 119 H 0.15 0.04 -0.32 -0.55 8.28 7.60 1sqhA1 THR 119 HA 0.10 0.25 0.78 -0.75 4.39 4.77 1sqhA1 THR 119 HB 0.08 -0.02 0.05 -0.04 4.32 4.39 1sqhA1 THR 119 HG23 0.04 -0.02 0.03 -0.04 1.22 1.23 1sqhA1 GLN 120 H 0.03 0.24 -0.28 -0.55 8.47 7.92 1sqhA1 GLN 120 HA 0.02 0.20 0.90 -0.75 4.36 4.72 1sqhA1 GLN 120 HB2 -0.02 -0.04 0.12 -0.04 2.15 2.17 1sqhA1 GLN 120 HB3 -0.00 0.05 0.22 -0.04 2.02 2.24 1sqhA1 GLN 120 HG2 0.01 0.05 -0.03 -0.04 2.40 2.39 1sqhA1 GLN 120 HG3 0.02 -0.10 -0.20 -0.04 2.39 2.07 1sqhA1 GLN 120 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.92 1sqhA1 GLN 120 HE22 -0.00 0.02 0.00 -0.04 7.69 7.67 1sqhA1 GLY 121 H 0.04 0.16 -0.53 -0.55 8.43 7.55 1sqhA1 GLY 121 HA2 0.03 0.50 0.20 -0.51 4.01 4.23 1sqhA1 GLY 121 HA3 0.02 0.02 0.46 -0.51 4.01 4.00 1sqhA1 ALA 122 H -0.01 0.17 -0.12 -0.55 8.40 7.90 1sqhA1 ALA 122 HA -0.05 0.04 0.51 -0.75 4.34 4.09 1sqhA1 ALA 122 HB3 -0.16 -0.03 -0.07 -0.04 1.41 1.10 1sqhA1 LEU 123 H -0.04 0.88 0.49 -0.55 8.37 9.16 1sqhA1 LEU 123 HA 0.01 0.20 1.04 -0.75 4.35 4.84 1sqhA1 LEU 123 HB2 0.04 0.08 0.04 -0.04 1.64 1.75 1sqhA1 LEU 123 HB3 0.01 -0.03 0.16 -0.04 1.64 1.73 1sqhA1 LEU 123 HG -0.01 -0.08 -0.44 -0.04 1.64 1.06 1sqhA1 LEU 123 HD13 0.14 0.02 -0.27 -0.04 0.93 0.78 1sqhA1 LEU 123 HD23 0.17 -0.01 -0.08 -0.04 0.89 0.92 1sqhA1 LEU 124 H -0.03 0.78 0.27 -0.55 8.37 8.85 1sqhA1 LEU 124 HA -0.12 0.16 0.85 -0.75 4.35 4.48 1sqhA1 LEU 124 HB2 0.01 0.05 0.28 -0.04 1.64 1.94 1sqhA1 LEU 124 HB3 -0.03 -0.04 0.03 -0.04 1.64 1.56 1sqhA1 LEU 124 HG 0.21 -0.01 -0.05 -0.04 1.64 1.74 1sqhA1 LEU 124 HD13 -0.07 0.04 -0.25 -0.04 0.93 0.60 1sqhA1 LEU 124 HD23 0.27 0.00 -0.08 -0.04 0.89 1.05 1sqhA1 THR 125 H -0.34 0.64 0.30 -0.55 8.28 8.33 1sqhA1 THR 125 HA -1.68 0.08 0.88 -0.75 4.39 2.92 1sqhA1 THR 125 HB -0.80 -0.04 -0.04 -0.04 4.32 3.40 1sqhA1 THR 125 HG23 -0.16 0.02 -0.15 -0.04 1.22 0.89 1sqhA1 ASN 126 H -3.65 0.10 0.09 -0.55 8.53 4.53 1sqhA1 ASN 126 HA -1.18 -0.01 0.23 -0.75 4.76 3.04 1sqhA1 ASN 126 HB2 -0.23 -0.04 0.11 -0.04 2.88 2.68 1sqhA1 ASN 126 HB3 -0.66 -0.00 -0.02 -0.04 2.79 2.07 1sqhA1 ASN 126 HD21 0.03 -0.07 -0.06 -0.04 7.03 6.90 1sqhA1 ASN 126 HD22 -0.04 -0.06 0.07 -0.04 7.74 7.67 1sqhA1 VAL 127 H -0.46 0.62 -0.02 -0.55 8.24 7.83 1sqhA1 VAL 127 HA -0.25 0.14 0.60 -0.75 4.13 3.86 1sqhA1 VAL 127 HB -0.03 -0.11 0.03 -0.04 2.12 1.97 1sqhA1 VAL 127 HG13 0.17 0.04 -0.17 -0.04 0.97 0.96 1sqhA1 VAL 127 HG23 -0.22 0.05 -0.19 -0.04 0.95 0.55 1sqhA1 ASP 128 H 0.21 0.20 0.25 -0.55 8.40 8.51 1sqhA1 ASP 128 HA 0.11 0.14 0.51 -0.75 4.63 4.63 1sqhA1 ASP 128 HB2 0.34 0.14 0.22 -0.04 2.71 3.36 1sqhA1 ASP 128 HB3 -0.31 -0.06 0.15 -0.04 2.70 2.43 1sqhA1 LEU 129 H 0.06 0.29 0.29 -0.55 8.37 8.46 1sqhA1 LEU 129 HA 0.08 0.07 0.41 -0.75 4.35 4.15 1sqhA1 LEU 129 HB2 0.04 0.01 0.15 -0.04 1.64 1.79 1sqhA1 LEU 129 HB3 0.05 0.02 0.09 -0.04 1.64 1.76 1sqhA1 LEU 129 HG 0.09 0.23 0.21 -0.04 1.64 2.13 1sqhA1 LEU 129 HD13 0.08 -0.01 0.05 -0.04 0.93 1.01 1sqhA1 LEU 129 HD23 0.09 -0.02 -0.07 -0.04 0.89 0.85 1sqhA1 GLY 130 H -0.12 0.07 -0.34 -0.55 8.43 7.49 1sqhA1 GLY 130 HA2 0.01 0.14 0.50 -0.51 4.01 4.15 1sqhA1 GLY 130 HA3 -0.14 0.05 0.27 -0.51 4.01 3.68 1sqhA1 PHE 131 H 0.11 0.51 -0.32 -0.55 8.34 8.09 1sqhA1 PHE 131 HA 0.53 0.20 0.87 -0.75 4.62 5.47 1sqhA1 PHE 131 HB2 0.29 0.07 0.00 -0.04 3.15 3.47 1sqhA1 PHE 131 HB3 0.53 -0.01 0.03 -0.04 3.06 3.57 1sqhA1 PHE 131 HD2 0.30 0.03 -0.03 -0.04 7.28 7.54 1sqhA1 PHE 131 HE2 -0.14 0.01 -0.01 -0.04 7.38 7.21 1sqhA1 PHE 131 HZ -0.46 0.13 0.05 -0.04 7.32 7.00 1sqhA1 CYS 132 H 0.23 0.24 -0.15 -0.55 8.50 8.27 1sqhA1 CYS 132 HA 0.25 0.06 0.27 -0.75 4.58 4.41 1sqhA1 CYS 132 HB2 0.12 0.10 0.12 -0.04 2.97 3.26 1sqhA1 CYS 132 HB3 0.11 0.02 -0.08 -0.04 2.97 2.98 1sqhA1 ASN 133 H 0.12 0.19 -0.13 -0.55 8.53 8.16 1sqhA1 ASN 133 HA 0.05 0.10 0.34 -0.75 4.76 4.50 1sqhA1 ASN 133 HB2 0.04 0.03 0.08 -0.04 2.88 2.99 1sqhA1 ASN 133 HB3 0.02 -0.01 0.04 -0.04 2.79 2.79 1sqhA1 ASN 133 HD21 -0.00 0.04 -0.02 -0.04 7.03 7.00 1sqhA1 ASN 133 HD22 0.02 -0.01 -0.00 -0.04 7.74 7.71 1sqhA1 ARG 134 H 0.04 0.13 -0.21 -0.55 8.46 7.86 1sqhA1 ARG 134 HA -0.22 0.06 0.37 -0.75 4.34 3.80 1sqhA1 ARG 134 HB2 -0.33 0.01 0.08 -0.04 1.90 1.61 1sqhA1 ARG 134 HB3 -0.48 0.07 0.06 -0.04 1.80 1.41 1sqhA1 ARG 134 HG2 -1.64 0.01 -0.17 -0.04 1.67 -0.17 1sqhA1 ARG 134 HG3 -0.66 -0.01 0.04 -0.04 1.67 1.00 1sqhA1 ARG 134 HD2 -0.74 -0.00 0.01 -0.04 3.22 2.44 1sqhA1 ARG 134 HD3 -2.46 0.02 -0.01 -0.04 3.22 0.73 1sqhA1 VAL 135 H 0.32 0.57 -0.21 -0.55 8.24 8.37 1sqhA1 VAL 135 HA 0.33 0.03 0.34 -0.75 4.13 4.07 1sqhA1 VAL 135 HB 0.73 0.06 0.05 -0.04 2.12 2.92 1sqhA1 VAL 135 HG13 0.31 0.05 -0.13 -0.04 0.97 1.16 1sqhA1 VAL 135 HG23 0.48 -0.02 -0.04 -0.04 0.95 1.33 1sqhA1 LYS 136 H 0.10 0.44 -0.32 -0.55 8.42 8.10 1sqhA1 LYS 136 HA 0.09 0.04 0.47 -0.75 4.32 4.16 1sqhA1 LYS 136 HB2 0.04 0.12 0.12 -0.04 1.87 2.11 1sqhA1 LYS 136 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.75 1sqhA1 LYS 136 HG2 0.10 -0.06 -0.06 -0.04 1.46 1.40 1sqhA1 LYS 136 HG3 0.12 0.25 0.04 -0.04 1.46 1.83 1sqhA1 LYS 136 HD2 0.06 -0.03 -0.12 -0.04 1.69 1.56 1sqhA1 LYS 136 HD3 0.06 -0.00 -0.08 -0.04 1.68 1.62 1sqhA1 LYS 136 HE2 0.08 -0.03 -0.11 -0.04 2.99 2.89 1sqhA1 LYS 136 HE3 0.10 -0.05 -0.17 -0.04 2.99 2.83 1sqhA1 GLU 137 H -0.05 0.43 -0.13 -0.55 8.60 8.31 1sqhA1 GLU 137 HA -0.07 0.04 0.40 -0.75 4.29 3.90 1sqhA1 GLU 137 HB2 -0.16 0.14 0.17 -0.04 2.09 2.20 1sqhA1 GLU 137 HB3 -0.12 -0.03 0.02 -0.04 1.99 1.81 1sqhA1 GLU 137 HG2 -0.07 -0.03 0.01 -0.04 2.34 2.21 1sqhA1 GLU 137 HG3 -0.06 0.22 0.05 -0.04 2.34 2.50 1sqhA1 LEU 138 H -0.16 0.49 -0.16 -0.55 8.37 7.99 1sqhA1 LEU 138 HA -0.29 0.03 0.35 -0.75 4.35 3.69 1sqhA1 LEU 138 HB2 -0.22 -0.02 0.06 -0.04 1.64 1.42 1sqhA1 LEU 138 HB3 -0.22 0.12 0.12 -0.04 1.64 1.61 1sqhA1 LEU 138 HG -1.38 0.02 -0.25 -0.04 1.64 -0.01 1sqhA1 LEU 138 HD13 -0.38 0.01 -0.01 -0.04 0.93 0.50 1sqhA1 LEU 138 HD23 0.08 0.02 -0.19 -0.04 0.89 0.76 1sqhA1 ALA 139 H -0.17 0.49 -0.23 -0.55 8.40 7.94 1sqhA1 ALA 139 HA -0.34 -0.01 0.32 -0.75 4.34 3.55 1sqhA1 ALA 139 HB3 0.13 0.04 0.08 -0.04 1.41 1.62 1sqhA1 VAL 140 H -0.10 0.43 -0.34 -0.55 8.24 7.68 1sqhA1 VAL 140 HA -0.04 0.20 0.52 -0.75 4.13 4.05 1sqhA1 VAL 140 HB -0.07 0.11 0.17 -0.04 2.12 2.28 1sqhA1 VAL 140 HG13 -0.04 0.00 -0.06 -0.04 0.97 0.83 1sqhA1 VAL 140 HG23 -0.02 0.07 0.01 -0.04 0.95 0.97 1sqhA1 SER 141 H -0.17 0.57 -0.04 -0.55 8.46 8.28 1sqhA1 SER 141 HA -0.10 -0.01 0.39 -0.75 4.49 4.01 1sqhA1 SER 141 HB2 -0.13 -0.09 0.13 -0.04 3.95 3.82 1sqhA1 SER 141 HB3 -0.16 0.04 0.12 -0.04 3.93 3.88 1sqhA1 ARG 142 H -0.21 0.26 -0.89 -0.55 8.46 7.06 1sqhA1 ARG 142 HA -0.13 0.17 0.94 -0.75 4.34 4.56 1sqhA1 ARG 142 HB2 -0.35 0.04 0.04 -0.04 1.90 1.59 1sqhA1 ARG 142 HB3 -0.16 -0.11 0.16 -0.04 1.80 1.65 1sqhA1 ARG 142 HG2 -0.70 0.29 -0.12 -0.04 1.67 1.10 1sqhA1 ARG 142 HG3 -1.08 -0.07 -0.05 -0.04 1.67 0.43 1sqhA1 ARG 142 HD2 -0.18 -0.02 0.01 -0.04 3.22 3.00 1sqhA1 ARG 142 HD3 -0.25 0.04 -0.46 -0.04 3.22 2.51 1sqhA1 GLY 143 H -0.06 0.56 -0.13 -0.55 8.43 8.25 1sqhA1 GLY 143 HA2 -0.01 -0.02 0.29 -0.51 4.01 3.76 1sqhA1 GLY 143 HA3 0.01 0.11 0.84 -0.51 4.01 4.46 1sqhA1 VAL 144 H 0.00 0.50 0.05 -0.55 8.24 8.24 1sqhA1 VAL 144 HA 0.05 0.06 0.49 -0.75 4.13 3.97 1sqhA1 VAL 144 HB 0.04 -0.09 -0.31 -0.04 2.12 1.71 1sqhA1 VAL 144 HG13 0.06 -0.03 -0.15 -0.04 0.97 0.82 1sqhA1 VAL 144 HG23 0.14 0.05 0.03 -0.04 0.95 1.13 1sqhA1 THR 145 H 0.03 0.18 0.25 -0.55 8.28 8.20 1sqhA1 THR 145 HA 0.01 0.19 0.92 -0.75 4.39 4.76 1sqhA1 THR 145 HB 0.01 -0.07 0.14 -0.04 4.32 4.36 1sqhA1 THR 145 HG23 0.01 0.05 -0.03 -0.04 1.22 1.20 1sqhA1 ALA 146 H 0.03 0.16 0.08 -0.55 8.40 8.12 1sqhA1 ALA 146 HA 0.02 0.09 0.66 -0.75 4.34 4.36 1sqhA1 ALA 146 HB3 0.02 0.04 -0.04 -0.04 1.41 1.39 1sqhA1 ILE 147 H 0.03 0.23 0.16 -0.55 8.25 8.12 1sqhA1 ILE 147 HA 0.05 0.21 1.02 -0.75 4.18 4.71 1sqhA1 ILE 147 HB 0.04 -0.02 0.01 -0.04 1.89 1.88 1sqhA1 ILE 147 HG12 0.07 0.05 -0.14 -0.04 1.49 1.43 1sqhA1 ILE 147 HG13 0.05 -0.11 -0.49 -0.04 1.21 0.62 1sqhA1 ILE 147 HG23 0.07 0.00 -0.22 -0.04 0.93 0.74 1sqhA1 ILE 147 HD13 0.05 0.00 -0.09 -0.04 0.88 0.80 1sqhA1 GLN 148 H 0.05 0.75 0.20 -0.55 8.47 8.92 1sqhA1 GLN 148 HA 0.03 0.20 0.94 -0.75 4.36 4.77 1sqhA1 GLN 148 HB2 0.03 0.01 0.21 -0.04 2.15 2.36 1sqhA1 GLN 148 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 1sqhA1 GLN 148 HG2 0.02 0.02 -0.06 -0.04 2.40 2.34 1sqhA1 GLN 148 HG3 0.03 -0.05 -0.41 -0.04 2.39 1.91 1sqhA1 GLN 148 HE21 0.02 0.01 -0.07 -0.04 6.97 6.89 1sqhA1 GLN 148 HE22 0.02 0.00 -0.09 -0.04 7.69 7.58 1sqhA1 PRO 149 HA 0.07 0.28 0.95 -0.51 4.44 5.22 1sqhA1 PRO 149 HB2 0.06 -0.03 -0.05 -0.04 2.28 2.21 1sqhA1 PRO 149 HB3 0.06 -0.01 -0.02 -0.04 2.02 2.01 1sqhA1 PRO 149 HG2 0.04 0.01 0.02 -0.04 2.03 2.05 1sqhA1 PRO 149 HG3 0.04 0.03 -0.03 -0.04 2.03 2.03 1sqhA1 PRO 149 HD2 0.03 0.16 0.16 -0.04 3.68 3.99 1sqhA1 PRO 149 HD3 0.04 0.09 -0.32 -0.04 3.65 3.42 1sqhA1 ARG 150 H 0.08 0.36 0.31 -0.55 8.46 8.65 1sqhA1 ARG 150 HA 0.01 0.11 0.69 -0.75 4.34 4.39 1sqhA1 ARG 150 HB2 -0.06 -0.05 0.08 -0.04 1.90 1.84 1sqhA1 ARG 150 HB3 -0.02 0.13 -0.10 -0.04 1.80 1.78 1sqhA1 ARG 150 HG2 0.06 0.16 0.12 -0.04 1.67 1.97 1sqhA1 ARG 150 HG3 -0.04 -0.09 -0.07 -0.04 1.67 1.43 1sqhA1 ARG 150 HD2 -0.16 -0.05 -0.04 -0.04 3.22 2.92 1sqhA1 ARG 150 HD3 -0.06 0.05 -0.05 -0.04 3.22 3.11 1sqhA1 GLN 151 H -0.02 0.14 0.18 -0.55 8.47 8.23 1sqhA1 GLN 151 HA 0.05 0.21 0.83 -0.75 4.36 4.70 1sqhA1 GLN 151 HB2 -0.06 -0.07 0.16 -0.04 2.15 2.14 1sqhA1 GLN 151 HB3 0.03 0.07 0.03 -0.04 2.02 2.12 1sqhA1 GLN 151 HG2 0.05 -0.04 -0.10 -0.04 2.40 2.26 1sqhA1 GLN 151 HG3 0.03 0.02 0.03 -0.04 2.39 2.42 1sqhA1 GLN 151 HE21 0.08 0.00 -0.06 -0.04 6.97 6.95 1sqhA1 GLN 151 HE22 0.07 -0.02 -0.11 -0.04 7.69 7.59 1sqhA1 CYS 152 H 0.10 0.79 0.45 -0.55 8.50 9.29 1sqhA1 CYS 152 HA -0.15 0.18 1.06 -0.75 4.58 4.91 1sqhA1 CYS 152 HB2 -0.00 -0.06 -0.05 -0.04 2.97 2.83 1sqhA1 CYS 152 HB3 -0.01 0.04 -0.13 -0.04 2.97 2.82 1sqhA1 PHE 153 H 0.02 0.67 0.30 -0.55 8.34 8.77 1sqhA1 PHE 153 HA 0.10 0.21 1.06 -0.75 4.62 5.24 1sqhA1 PHE 153 HB2 0.01 -0.01 0.12 -0.04 3.15 3.23 1sqhA1 PHE 153 HB3 -0.01 0.05 0.07 -0.04 3.06 3.13 1sqhA1 PHE 153 HD2 0.04 0.04 -0.07 -0.04 7.28 7.25 1sqhA1 PHE 153 HE2 0.04 0.01 -0.02 -0.04 7.38 7.37 1sqhA1 PHE 153 HZ 0.04 0.00 -0.00 -0.04 7.32 7.32 1sqhA1 GLY 154 H -0.02 0.75 0.27 -0.55 8.43 8.89 1sqhA1 GLY 154 HA2 -1.25 0.25 0.69 -0.51 4.01 3.19 1sqhA1 GLY 154 HA3 -1.32 -0.05 0.22 -0.51 4.01 2.35 1sqhA1 VAL 156 HA 0.06 0.03 0.41 -0.75 4.13 3.87 1sqhA1 VAL 156 HB -0.01 -0.04 0.12 -0.04 2.12 2.15 1sqhA1 VAL 156 HG13 -0.10 -0.01 -0.19 -0.04 0.97 0.63 1sqhA1 VAL 156 HG23 -0.02 0.00 -0.39 -0.04 0.95 0.51 1sqhA1 LEU 157 H -0.18 0.74 0.24 -0.55 8.37 8.63 1sqhA1 LEU 157 HA -0.28 0.14 0.81 -0.75 4.35 4.26 1sqhA1 LEU 157 HB2 -1.55 0.00 -0.21 -0.04 1.64 -0.16 1sqhA1 LEU 157 HB3 -0.83 -0.03 0.05 -0.04 1.64 0.79 1sqhA1 LEU 157 HG -0.28 0.03 -0.19 -0.04 1.64 1.16 1sqhA1 LEU 157 HD13 -0.26 -0.02 -0.24 -0.04 0.93 0.38 1sqhA1 LEU 157 HD23 -0.40 0.01 -0.15 -0.04 0.89 0.31 1sqhA1 SER 158 H -0.13 0.16 0.11 -0.55 8.46 8.06 1sqhA1 SER 158 HA -0.06 0.07 0.41 -0.75 4.49 4.16 1sqhA1 SER 158 HB2 -0.03 -0.05 0.14 -0.04 3.95 3.97 1sqhA1 SER 158 HB3 -0.06 0.11 0.13 -0.04 3.93 4.08 1sqhA1 HIS 159 H 0.07 0.10 0.16 -0.55 8.41 8.20 1sqhA1 HIS 159 HA -0.01 0.26 0.57 -0.75 4.63 4.70 1sqhA1 HIS 159 HB2 -0.03 0.06 -0.10 -0.04 3.26 3.15 1sqhA1 HIS 159 HB3 -0.03 -0.13 0.10 -0.04 3.20 3.09 1sqhA1 HIS 159 HD2 0.04 0.15 0.30 -0.04 6.97 7.41 1sqhA1 HIS 159 HE1 0.06 -0.02 -0.03 -0.04 7.75 7.71 1sqhA1 GLU 160 H 0.05 0.03 -0.04 -0.55 8.60 8.09 1sqhA1 GLU 160 HA -0.04 0.12 0.32 -0.75 4.29 3.93 1sqhA1 GLU 160 HB2 -0.02 -0.05 0.02 -0.04 2.09 2.00 1sqhA1 GLU 160 HB3 -0.03 0.07 -0.00 -0.04 1.99 1.99 1sqhA1 GLU 160 HG2 -0.03 0.05 0.02 -0.04 2.34 2.34 1sqhA1 GLU 160 HG3 0.01 0.03 0.05 -0.04 2.34 2.39 1sqhA1 ASP 161 H -0.05 -0.05 -0.38 -0.55 8.40 7.37 1sqhA1 ASP 161 HA -0.03 0.07 0.34 -0.75 4.63 4.25 1sqhA1 ASP 161 HB2 -0.10 -0.04 0.03 -0.04 2.71 2.57 1sqhA1 ASP 161 HB3 -0.08 0.14 -0.07 -0.04 2.70 2.65 1sqhA1 ALA 162 H -0.10 0.46 -0.21 -0.55 8.40 8.01 1sqhA1 ALA 162 HA -0.08 0.04 0.33 -0.75 4.34 3.87 1sqhA1 ALA 162 HB3 -0.10 0.03 0.09 -0.04 1.41 1.39 1sqhA1 PHE 163 H -0.08 0.74 -0.10 -0.55 8.34 8.35 1sqhA1 PHE 163 HA -0.16 0.05 0.35 -0.75 4.62 4.10 1sqhA1 PHE 163 HB2 -0.52 0.01 0.02 -0.04 3.15 2.63 1sqhA1 PHE 163 HB3 -0.17 0.00 0.10 -0.04 3.06 2.95 1sqhA1 PHE 163 HD2 -0.06 0.11 -0.26 -0.04 7.28 7.03 1sqhA1 PHE 163 HE2 0.03 -0.01 -0.02 -0.04 7.38 7.33 1sqhA1 PHE 163 HZ 0.02 -0.05 -0.01 -0.04 7.32 7.23 1sqhA1 CYS 164 H 0.09 0.44 -0.22 -0.55 8.50 8.26 1sqhA1 CYS 164 HA 0.06 0.13 0.74 -0.75 4.58 4.75 1sqhA1 CYS 164 HB2 0.04 0.01 0.05 -0.04 2.97 3.03 1sqhA1 CYS 164 HB3 0.06 -0.09 0.14 -0.04 2.97 3.04 1sqhA1 ALA 165 H -0.04 0.32 -0.52 -0.55 8.40 7.61 1sqhA1 ALA 165 HA -0.02 -0.06 0.47 -0.75 4.34 3.97 1sqhA1 ALA 165 HB3 -0.03 0.03 0.10 -0.04 1.41 1.46 1sqhA1 LYS 166 H -0.01 0.07 0.19 -0.55 8.42 8.11 1sqhA1 LYS 166 HA -0.02 0.13 0.67 -0.75 4.32 4.35 1sqhA1 LYS 166 HB2 -0.00 -0.02 0.06 -0.04 1.87 1.87 1sqhA1 LYS 166 HB3 -0.01 -0.05 0.00 -0.04 1.79 1.69 1sqhA1 LYS 166 HG2 -0.01 0.03 0.00 -0.04 1.46 1.44 1sqhA1 LYS 166 HG3 -0.00 0.05 0.02 -0.04 1.46 1.49 1sqhA1 LYS 166 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1sqhA1 LYS 166 HD3 -0.00 -0.03 -0.02 -0.04 1.68 1.58 1sqhA1 LYS 166 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1sqhA1 LYS 166 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1sqhA1 VAL 167 H -0.01 0.18 0.10 -0.55 8.24 7.96 1sqhA1 VAL 167 HA -0.01 0.19 0.80 -0.75 4.13 4.35 1sqhA1 VAL 167 HB -0.02 0.11 -0.29 -0.04 2.12 1.89 1sqhA1 VAL 167 HG13 -0.02 -0.02 0.01 -0.04 0.97 0.90 1sqhA1 VAL 167 HG23 -0.01 0.04 -0.11 -0.04 0.95 0.82 1sqhA1 PRO 168 HA -0.00 0.00 0.36 -0.51 4.44 4.30 1sqhA1 PRO 168 HB2 -0.01 0.02 -0.08 -0.04 2.28 2.16 1sqhA1 PRO 168 HB3 -0.00 -0.01 0.07 -0.04 2.02 2.03 1sqhA1 PRO 168 HG2 -0.01 -0.00 -0.12 -0.04 2.03 1.86 1sqhA1 PRO 168 HG3 -0.00 0.03 -0.03 -0.04 2.03 1.98 1sqhA1 PRO 168 HD2 -0.01 0.12 0.15 -0.04 3.68 3.89 1sqhA1 PRO 168 HD3 -0.00 0.24 0.11 -0.04 3.65 3.96 1sqhA1 ASP 169 H 0.00 0.07 0.13 -0.55 8.40 8.06 1sqhA1 ASP 169 HA 0.01 0.17 0.73 -0.75 4.63 4.78 1sqhA1 ASP 169 HB2 0.01 -0.06 0.10 -0.04 2.71 2.73 1sqhA1 ASP 169 HB3 0.02 0.03 -0.11 -0.04 2.70 2.60 1sqhA1 LEU 170 H 0.02 0.16 0.10 -0.55 8.37 8.10 1sqhA1 LEU 170 HA 0.04 0.14 0.56 -0.75 4.35 4.33 1sqhA1 LEU 170 HB2 0.03 0.02 -0.03 -0.04 1.64 1.61 1sqhA1 LEU 170 HB3 0.04 -0.02 0.08 -0.04 1.64 1.70 1sqhA1 LEU 170 HG 0.14 0.20 -0.36 -0.04 1.64 1.58 1sqhA1 LEU 170 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.75 1sqhA1 LEU 170 HD23 0.07 -0.03 -0.31 -0.04 0.89 0.57 1sqhA1 PRO 171 HA 0.06 0.02 0.44 -0.51 4.44 4.45 1sqhA1 PRO 171 HB2 0.34 -0.06 0.07 -0.04 2.28 2.59 1sqhA1 PRO 171 HB3 0.10 -0.01 0.11 -0.04 2.02 2.18 1sqhA1 PRO 171 HG2 0.15 0.09 0.10 -0.04 2.03 2.32 1sqhA1 PRO 171 HG3 0.08 0.06 0.07 -0.04 2.03 2.20 1sqhA1 PRO 171 HD2 0.15 0.03 0.15 -0.04 3.68 3.97 1sqhA1 PRO 171 HD3 0.06 0.38 0.30 -0.04 3.65 4.35 1sqhA1 SER 172 H 0.01 0.12 0.19 -0.55 8.46 8.23 1sqhA1 SER 172 HA -0.00 0.17 0.38 -0.75 4.49 4.28 1sqhA1 SER 172 HB2 -0.03 -0.07 0.11 -0.04 3.95 3.92 1sqhA1 SER 172 HB3 -0.03 0.02 0.04 -0.04 3.93 3.91 1sqhA1 GLU 173 H -0.14 0.01 -0.35 -0.55 8.60 7.57 1sqhA1 GLU 173 HA -0.26 0.00 0.37 -0.75 4.29 3.65 1sqhA1 GLU 173 HB2 -1.14 0.06 -0.04 -0.04 2.09 0.93 1sqhA1 GLU 173 HB3 -0.68 -0.05 0.10 -0.04 1.99 1.32 1sqhA1 GLU 173 HG2 -0.21 0.03 0.03 -0.04 2.34 2.14 1sqhA1 GLU 173 HG3 -0.18 -0.01 0.03 -0.04 2.34 2.14 1sqhA1 PHE 174 H -0.02 0.75 -0.35 -0.55 8.34 8.17 1sqhA1 PHE 174 HA 0.01 0.14 1.17 -0.75 4.62 5.18 1sqhA1 PHE 174 HB2 -0.00 0.03 -0.10 -0.04 3.15 3.04 1sqhA1 PHE 174 HB3 0.00 -0.00 -0.04 -0.04 3.06 2.98 1sqhA1 PHE 174 HD2 0.00 0.04 -0.27 -0.04 7.28 7.02 1sqhA1 PHE 174 HE2 -0.00 -0.00 -0.09 -0.04 7.38 7.25 1sqhA1 PHE 174 HZ -0.01 0.05 -0.04 -0.04 7.32 7.28 1sqhA1 GLU 175 H 0.20 0.64 0.34 -0.55 8.60 9.23 1sqhA1 GLU 175 HA 0.07 0.15 0.81 -0.75 4.29 4.56 1sqhA1 GLU 175 HB2 0.06 0.02 -0.06 -0.04 2.09 2.07 1sqhA1 GLU 175 HB3 0.04 0.04 -0.06 -0.04 1.99 1.97 1sqhA1 GLU 175 HG2 0.03 0.03 0.04 -0.04 2.34 2.40 1sqhA1 GLU 175 HG3 0.03 -0.02 -0.25 -0.04 2.34 2.06 1sqhA1 ILE 176 H 0.03 0.20 0.19 -0.55 8.25 8.13 1sqhA1 ILE 176 HA 0.03 0.41 1.22 -0.75 4.18 5.08 1sqhA1 ILE 176 HB 0.00 0.03 0.02 -0.04 1.89 1.91 1sqhA1 ILE 176 HG12 0.01 0.02 -0.11 -0.04 1.49 1.37 1sqhA1 ILE 176 HG13 0.01 0.03 -0.03 -0.04 1.21 1.18 1sqhA1 ILE 176 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.74 1sqhA1 ILE 176 HD13 0.02 -0.02 0.12 -0.04 0.88 0.96 1sqhA1 ARG 177 H 0.01 0.53 0.37 -0.55 8.46 8.81 1sqhA1 ARG 177 HA -0.00 0.08 0.58 -0.75 4.34 4.25 1sqhA1 ARG 177 HB2 -0.01 0.00 0.12 -0.04 1.90 1.97 1sqhA1 ARG 177 HB3 0.01 0.05 -0.20 -0.04 1.80 1.61 1sqhA1 ARG 177 HG2 0.01 -0.06 -0.19 -0.04 1.67 1.39 1sqhA1 ARG 177 HG3 -0.01 0.16 -0.39 -0.04 1.67 1.39 1sqhA1 ARG 177 HD2 -0.01 0.04 -0.08 -0.04 3.22 3.13 1sqhA1 ARG 177 HD3 0.01 -0.02 -0.13 -0.04 3.22 3.04 1sqhA1 ARG 178 H -0.02 0.11 0.18 -0.55 8.46 8.17 1sqhA1 ARG 178 HA -0.04 0.23 0.53 -0.75 4.34 4.30 1sqhA1 ARG 178 HB2 -0.02 -0.02 0.19 -0.04 1.90 2.01 1sqhA1 ARG 178 HB3 -0.03 -0.04 0.12 -0.04 1.80 1.81 1sqhA1 ARG 178 HG2 -0.05 0.18 0.05 -0.04 1.67 1.80 1sqhA1 ARG 178 HG3 -0.03 -0.05 0.19 -0.04 1.67 1.74 1sqhA1 ARG 178 HD2 -0.01 -0.08 0.07 -0.04 3.22 3.15 1sqhA1 ARG 178 HD3 -0.03 -0.04 0.04 -0.04 3.22 3.14 1sqhA1 LEU 179 H -0.11 0.07 -0.03 -0.55 8.37 7.75 1sqhA1 LEU 179 HA -0.08 0.05 0.39 -0.75 4.35 3.95 1sqhA1 LEU 179 HB2 -0.22 0.05 -0.04 -0.04 1.64 1.39 1sqhA1 LEU 179 HB3 -0.17 -0.02 0.00 -0.04 1.64 1.41 1sqhA1 LEU 179 HG -0.20 -0.07 -0.20 -0.04 1.64 1.13 1sqhA1 LEU 179 HD13 -0.68 0.01 -0.11 -0.04 0.93 0.12 1sqhA1 LEU 179 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.70 1sqhA1 ARG 180 H -0.08 0.11 0.16 -0.55 8.46 8.10 1sqhA1 ARG 180 HA -0.06 0.31 0.73 -0.75 4.34 4.56 1sqhA1 ARG 180 HB2 -0.05 -0.09 0.09 -0.04 1.90 1.81 1sqhA1 ARG 180 HB3 -0.05 0.18 -0.04 -0.04 1.80 1.85 1sqhA1 ARG 180 HG2 -0.05 0.02 0.01 -0.04 1.67 1.61 1sqhA1 ARG 180 HG3 -0.05 -0.19 -0.06 -0.04 1.67 1.32 1sqhA1 ARG 180 HD2 -0.03 0.02 -0.04 -0.04 3.22 3.12 1sqhA1 ARG 180 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 1sqhA1 ALA 181 H -0.06 0.25 0.10 -0.55 8.40 8.14 1sqhA1 ALA 181 HA -0.07 0.10 0.34 -0.75 4.34 3.96 1sqhA1 ALA 181 HB3 -0.06 0.03 0.08 -0.04 1.41 1.42 1sqhA1 GLU 182 H -0.06 0.10 -0.21 -0.55 8.60 7.88 1sqhA1 GLU 182 HA -0.07 0.05 0.35 -0.75 4.29 3.86 1sqhA1 GLU 182 HB2 -0.05 0.04 0.03 -0.04 2.09 2.06 1sqhA1 GLU 182 HB3 -0.05 -0.00 0.07 -0.04 1.99 1.97 1sqhA1 GLU 182 HG2 -0.05 -0.13 -0.07 -0.04 2.34 2.05 1sqhA1 GLU 182 HG3 -0.06 0.07 -0.21 -0.04 2.34 2.10 1sqhA1 ASP 183 H -0.09 0.47 -0.39 -0.55 8.40 7.84 1sqhA1 ASP 183 HA -0.14 0.06 0.42 -0.75 4.63 4.22 1sqhA1 ASP 183 HB2 -0.13 0.18 0.12 -0.04 2.71 2.84 1sqhA1 ASP 183 HB3 -0.20 0.02 0.01 -0.04 2.70 2.49 1sqhA1 ALA 184 H -0.12 0.37 -0.19 -0.55 8.40 7.91 1sqhA1 ALA 184 HA -0.14 0.02 0.22 -0.75 4.34 3.69 1sqhA1 ALA 184 HB3 -0.12 0.00 -0.04 -0.04 1.41 1.22 1sqhA1 ALA 185 H -0.15 0.22 -0.31 -0.55 8.40 7.61 1sqhA1 ALA 185 HA -0.18 -0.01 0.26 -0.75 4.34 3.65 1sqhA1 ALA 185 HB3 -0.12 0.03 0.07 -0.04 1.41 1.35 1sqhA1 VAL 187 HA -1.07 -0.07 0.19 -0.75 4.13 2.43 1sqhA1 VAL 187 HB -1.64 -0.04 -0.06 -0.04 2.12 0.34 1sqhA1 VAL 187 HG13 -0.29 0.10 -0.05 -0.04 0.97 0.69 1sqhA1 VAL 187 HG23 0.03 -0.01 -0.27 -0.04 0.95 0.65 1sqhA1 HIS 188 H -0.34 0.56 -1.01 -0.55 8.41 7.08 1sqhA1 HIS 188 HA -1.37 0.00 0.39 -0.75 4.63 2.90 1sqhA1 HIS 188 HB2 -0.55 0.08 0.01 -0.04 3.26 2.75 1sqhA1 HIS 188 HB3 -0.34 0.08 0.05 -0.04 3.20 2.94 1sqhA1 HIS 188 HD2 -0.61 -0.00 -0.39 -0.04 6.97 5.93 1sqhA1 HIS 188 HE1 -0.01 0.05 -0.00 -0.04 7.75 7.75 1sqhA1 ASP 189 H -0.13 0.44 0.34 -0.55 8.40 8.50 1sqhA1 ASP 189 HA 0.04 0.06 0.48 -0.75 4.63 4.46 1sqhA1 ASP 189 HB2 -0.02 0.06 0.13 -0.04 2.71 2.84 1sqhA1 ASP 189 HB3 -0.02 -0.00 -0.01 -0.04 2.70 2.63 1sqhA1 SER 190 H 0.05 0.23 -0.48 -0.55 8.46 7.71 1sqhA1 SER 190 HA 0.16 0.12 0.58 -0.75 4.49 4.61 1sqhA1 SER 190 HB2 0.30 -0.07 0.09 -0.04 3.95 4.23 1sqhA1 SER 190 HB3 0.33 -0.05 -0.03 -0.04 3.93 4.14 1sqhA1 TRP 191 H 0.19 0.35 -0.58 -0.55 7.97 7.38 1sqhA1 TRP 191 HA -0.01 0.09 0.62 -0.75 4.62 4.57 1sqhA1 TRP 191 HB2 -0.23 0.30 0.17 -0.04 3.23 3.42 1sqhA1 TRP 191 HB3 -0.13 -0.20 -0.07 -0.04 3.23 2.79 1sqhA1 TRP 191 HD1 0.07 -0.00 -0.32 -0.04 7.22 6.94 1sqhA1 TRP 191 HE1 0.11 0.02 -0.16 -0.04 10.20 10.12 1sqhA1 TRP 191 HE3 -0.29 -0.08 0.02 -0.04 7.59 7.20 1sqhA1 TRP 191 HZ2 -0.13 0.02 -0.14 -0.04 7.44 7.15 1sqhA1 TRP 191 HZ3 0.01 -0.14 0.02 -0.04 7.13 6.98 1sqhA1 TRP 191 HH2 0.02 -0.05 -0.11 -0.04 7.19 7.00 1sqhA1 PRO 192 HA 0.07 0.17 0.56 -0.51 4.44 4.73 1sqhA1 PRO 192 HB2 0.01 0.01 0.00 -0.04 2.28 2.26 1sqhA1 PRO 192 HB3 0.03 0.05 0.08 -0.04 2.02 2.14 1sqhA1 PRO 192 HG2 -0.05 -0.10 0.12 -0.04 2.03 1.96 1sqhA1 PRO 192 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 1sqhA1 PRO 192 HD2 -0.05 0.04 0.24 -0.04 3.68 3.86 1sqhA1 PRO 192 HD3 0.07 0.33 0.24 -0.04 3.65 4.24 1sqhA1 ASN 193 H -0.02 0.12 -0.10 -0.55 8.53 7.98 1sqhA1 ASN 193 HA 0.03 0.28 0.82 -0.75 4.76 5.14 1sqhA1 ASN 193 HB2 -0.07 -0.05 0.12 -0.04 2.88 2.85 1sqhA1 ASN 193 HB3 -0.01 0.02 0.11 -0.04 2.79 2.87 1sqhA1 ASN 193 HD21 -0.03 0.02 -0.06 -0.04 7.03 6.92 1sqhA1 ASN 193 HD22 -0.07 -0.03 -0.01 -0.04 7.74 7.59 1sqhA1 LYS 194 H 0.12 0.35 -0.48 -0.55 8.42 7.87 1sqhA1 LYS 194 HA 0.27 -0.10 0.47 -0.75 4.32 4.20 1sqhA1 LYS 194 HB2 0.15 0.01 0.08 -0.04 1.87 2.07 1sqhA1 LYS 194 HB3 0.31 0.04 0.06 -0.04 1.79 2.16 1sqhA1 LYS 194 HG2 0.13 -0.03 -0.03 -0.04 1.46 1.49 1sqhA1 LYS 194 HG3 0.16 -0.05 0.11 -0.04 1.46 1.64 1sqhA1 LYS 194 HD2 0.12 -0.08 0.06 -0.04 1.69 1.75 1sqhA1 LYS 194 HD3 0.12 0.16 0.13 -0.04 1.68 2.05 1sqhA1 LYS 194 HE2 0.10 0.06 0.07 -0.04 2.99 3.17 1sqhA1 LYS 194 HE3 0.10 -0.13 0.05 -0.04 2.99 2.96 1sqhA1 GLY 195 H 0.10 -0.05 0.38 -0.55 8.43 8.32 1sqhA1 GLY 195 HA2 0.12 0.16 0.59 -0.51 4.01 4.37 1sqhA1 GLY 195 HA3 0.08 0.08 0.22 -0.51 4.01 3.88 1sqhA1 GLU 196 H 0.12 -0.13 0.26 -0.55 8.60 8.31 1sqhA1 GLU 196 HA 0.08 0.21 0.86 -0.75 4.29 4.69 1sqhA1 GLU 196 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.11 1sqhA1 GLU 196 HB3 0.06 -0.00 0.01 -0.04 1.99 2.01 1sqhA1 GLU 196 HG2 0.06 0.06 -0.06 -0.04 2.34 2.36 1sqhA1 GLU 196 HG3 0.02 -0.00 -0.14 -0.04 2.34 2.18 1sqhA1 GLY 197 H 0.35 0.04 0.11 -0.55 8.43 8.38 1sqhA1 GLY 197 HA2 0.29 0.16 0.89 -0.51 4.01 4.83 1sqhA1 GLY 197 HA3 0.67 0.08 0.24 -0.51 4.01 4.48 1sqhA1 SER 198 H 0.27 0.11 0.08 -0.55 8.46 8.37 1sqhA1 SER 198 HA 0.19 0.30 0.72 -0.75 4.49 4.96 1sqhA1 SER 198 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 1sqhA1 SER 198 HB3 0.08 0.10 -0.08 -0.04 3.93 3.99 1sqhA1 LEU 199 H -0.24 0.24 0.12 -0.55 8.37 7.94 1sqhA1 LEU 199 HA -0.35 0.17 0.31 -0.75 4.35 3.72 1sqhA1 LEU 199 HB2 -0.47 0.06 0.12 -0.04 1.64 1.31 1sqhA1 LEU 199 HB3 -0.22 -0.01 0.02 -0.04 1.64 1.40 1sqhA1 LEU 199 HG -0.41 0.07 -0.05 -0.04 1.64 1.22 1sqhA1 LEU 199 HD13 -0.18 0.01 -0.04 -0.04 0.93 0.68 1sqhA1 LEU 199 HD23 -0.19 -0.01 -0.17 -0.04 0.89 0.48 1sqhA1 THR 200 H -0.08 0.10 -0.13 -0.55 8.28 7.62 1sqhA1 THR 200 HA -0.09 0.12 0.40 -0.75 4.39 4.06 1sqhA1 THR 200 HB -0.07 0.04 0.05 -0.04 4.32 4.31 1sqhA1 THR 200 HG23 -0.03 -0.01 -0.01 -0.04 1.22 1.13 1sqhA1 TYR 201 H 0.10 0.03 -0.49 -0.55 8.29 7.38 1sqhA1 TYR 201 HA -0.06 0.08 0.38 -0.75 4.56 4.20 1sqhA1 TYR 201 HB2 0.04 -0.06 0.09 -0.04 3.06 3.09 1sqhA1 TYR 201 HB3 0.04 0.16 0.14 -0.04 2.98 3.28 1sqhA1 TYR 201 HD2 0.07 -0.07 -0.04 -0.04 7.15 7.07 1sqhA1 TYR 201 HE2 0.08 0.04 -0.11 -0.04 6.85 6.81 1sqhA1 LEU 202 H -0.06 0.47 -0.14 -0.55 8.37 8.08 1sqhA1 LEU 202 HA -0.43 0.03 0.30 -0.75 4.35 3.49 1sqhA1 LEU 202 HB2 -0.21 0.09 0.11 -0.04 1.64 1.59 1sqhA1 LEU 202 HB3 -0.19 -0.01 -0.08 -0.04 1.64 1.33 1sqhA1 LEU 202 HG -0.59 0.01 -0.08 -0.04 1.64 0.94 1sqhA1 LEU 202 HD13 -0.21 0.01 -0.14 -0.04 0.93 0.55 1sqhA1 LEU 202 HD23 -0.63 0.03 -0.15 -0.04 0.89 0.10 1sqhA1 GLN 203 H -0.12 0.39 -0.32 -0.55 8.47 7.88 1sqhA1 GLN 203 HA -0.08 0.00 0.39 -0.75 4.36 3.92 1sqhA1 GLN 203 HB2 -0.11 0.01 0.14 -0.04 2.15 2.16 1sqhA1 GLN 203 HB3 -0.11 0.01 -0.02 -0.04 2.02 1.87 1sqhA1 GLN 203 HG2 -0.09 -0.05 0.05 -0.04 2.40 2.27 1sqhA1 GLN 203 HG3 -0.11 -0.00 -0.00 -0.04 2.39 2.23 1sqhA1 GLN 203 HE21 -0.08 -0.04 -0.06 -0.04 6.97 6.75 1sqhA1 GLN 203 HE22 -0.09 0.06 -0.02 -0.04 7.69 7.60 1sqhA1 ALA 204 H -0.11 0.42 -0.28 -0.55 8.40 7.88 1sqhA1 ALA 204 HA -0.09 0.05 0.50 -0.75 4.34 4.04 1sqhA1 ALA 204 HB3 -0.11 0.05 0.13 -0.04 1.41 1.43 1sqhA1 LEU 205 H -0.16 0.47 -0.14 -0.55 8.37 7.99 1sqhA1 LEU 205 HA 0.00 0.01 0.37 -0.75 4.35 3.98 1sqhA1 LEU 205 HB2 -0.18 0.07 0.10 -0.04 1.64 1.58 1sqhA1 LEU 205 HB3 0.17 0.04 -0.08 -0.04 1.64 1.73 1sqhA1 LEU 205 HG -0.54 0.02 -0.08 -0.04 1.64 0.99 1sqhA1 LEU 205 HD13 -0.60 -0.02 -0.11 -0.04 0.93 0.15 1sqhA1 LEU 205 HD23 0.21 0.02 -0.09 -0.04 0.89 0.98 1sqhA1 VAL 206 H 0.04 0.44 -0.22 -0.55 8.24 7.96 1sqhA1 VAL 206 HA 0.05 0.07 0.30 -0.75 4.13 3.79 1sqhA1 VAL 206 HB 0.05 -0.04 -0.10 -0.04 2.12 1.99 1sqhA1 VAL 206 HG13 -0.05 -0.01 -0.09 -0.04 0.97 0.78 1sqhA1 VAL 206 HG23 -0.07 -0.06 -0.43 -0.04 0.95 0.34 1sqhA1 ARG 207 H -0.06 0.17 -0.61 -0.55 8.46 7.41 1sqhA1 ARG 207 HA -0.18 0.06 0.55 -0.75 4.34 4.01 1sqhA1 ARG 207 HB2 -0.17 -0.05 0.10 -0.04 1.90 1.74 1sqhA1 ARG 207 HB3 -0.22 0.12 0.21 -0.04 1.80 1.87 1sqhA1 ARG 207 HG2 -1.30 0.04 -0.26 -0.04 1.67 0.11 1sqhA1 ARG 207 HG3 -0.39 -0.06 0.02 -0.04 1.67 1.21 1sqhA1 ARG 207 HD2 -0.09 -0.07 -0.00 -0.04 3.22 3.02 1sqhA1 ARG 207 HD3 -0.01 0.00 -0.01 -0.04 3.22 3.16 1sqhA1 PHE 208 H 0.03 0.52 0.12 -0.55 8.34 8.46 1sqhA1 PHE 208 HA 0.05 0.18 0.87 -0.75 4.62 4.97 1sqhA1 PHE 208 HB2 -0.17 0.03 0.05 -0.04 3.15 3.02 1sqhA1 PHE 208 HB3 -0.01 -0.05 0.07 -0.04 3.06 3.02 1sqhA1 PHE 208 HD2 0.02 0.04 0.02 -0.04 7.28 7.31 1sqhA1 PHE 208 HE2 0.13 -0.02 -0.07 -0.04 7.38 7.39 1sqhA1 PHE 208 HZ -0.04 0.02 -0.05 -0.04 7.32 7.21 1sqhA1 ASN 209 H 0.15 0.47 -0.05 -0.55 8.53 8.55 1sqhA1 ASN 209 HA 0.32 0.12 0.87 -0.75 4.76 5.32 1sqhA1 ASN 209 HB2 0.28 -0.07 0.11 -0.04 2.88 3.17 1sqhA1 ASN 209 HB3 0.30 0.09 0.03 -0.04 2.79 3.17 1sqhA1 ASN 209 HD21 0.55 0.09 -0.29 -0.04 7.03 7.34 1sqhA1 ASN 209 HD22 0.43 0.35 -0.23 -0.04 7.74 8.26 1sqhA1 LYS 210 H 0.19 0.05 0.13 -0.55 8.42 8.24 1sqhA1 LYS 210 HA 0.07 0.16 0.63 -0.75 4.32 4.42 1sqhA1 LYS 210 HB2 0.11 -0.04 0.02 -0.04 1.87 1.92 1sqhA1 LYS 210 HB3 0.06 0.02 -0.01 -0.04 1.79 1.82 1sqhA1 LYS 210 HG2 0.07 0.03 -0.04 -0.04 1.46 1.49 1sqhA1 LYS 210 HG3 0.12 -0.01 -0.03 -0.04 1.46 1.49 1sqhA1 LYS 210 HD2 0.09 -0.03 -0.14 -0.04 1.69 1.56 1sqhA1 LYS 210 HD3 0.06 -0.01 -0.16 -0.04 1.68 1.52 1sqhA1 LYS 210 HE2 0.10 -0.01 -0.05 -0.04 2.99 2.98 1sqhA1 LYS 210 HE3 0.08 0.11 -0.07 -0.04 2.99 3.07 1sqhA1 SER 211 H -0.01 0.29 0.26 -0.55 8.46 8.45 1sqhA1 SER 211 HA -0.10 0.17 0.65 -0.75 4.49 4.47 1sqhA1 SER 211 HB2 -0.59 -0.01 0.14 -0.04 3.95 3.45 1sqhA1 SER 211 HB3 -0.26 0.12 -0.18 -0.04 3.93 3.58 1sqhA1 LEU 212 H -0.14 0.65 0.38 -0.55 8.37 8.71 1sqhA1 LEU 212 HA -0.04 0.18 0.79 -0.75 4.35 4.53 1sqhA1 LEU 212 HB2 -0.01 -0.01 0.00 -0.04 1.64 1.58 1sqhA1 LEU 212 HB3 -0.01 -0.01 -0.06 -0.04 1.64 1.52 1sqhA1 LEU 212 HG -0.00 0.00 -0.39 -0.04 1.64 1.21 1sqhA1 LEU 212 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.83 1sqhA1 LEU 212 HD23 -0.01 0.02 0.01 -0.04 0.89 0.86 1sqhA1 GLY 213 H -0.00 0.74 0.37 -0.55 8.43 8.99 1sqhA1 GLY 213 HA2 0.12 0.25 1.22 -0.51 4.01 5.09 1sqhA1 GLY 213 HA3 0.06 -0.03 0.34 -0.51 4.01 3.87 1sqhA1 ILE 214 H 0.08 0.73 0.41 -0.55 8.25 8.93 1sqhA1 ILE 214 HA 0.02 0.39 1.06 -0.75 4.18 4.90 1sqhA1 ILE 214 HB -0.13 -0.14 0.18 -0.04 1.89 1.76 1sqhA1 ILE 214 HG12 -0.06 -0.00 -0.28 -0.04 1.49 1.11 1sqhA1 ILE 214 HG13 -0.17 -0.08 -0.12 -0.04 1.21 0.79 1sqhA1 ILE 214 HG23 -0.27 -0.00 -0.17 -0.04 0.93 0.45 1sqhA1 ILE 214 HD13 -0.06 0.04 -0.16 -0.04 0.88 0.66 1sqhA1 CYS 215 H 0.10 0.72 0.28 -0.55 8.50 9.06 1sqhA1 CYS 215 HA 0.15 0.27 0.93 -0.75 4.58 5.18 1sqhA1 CYS 215 HB2 0.07 -0.01 -0.14 -0.04 2.97 2.85 1sqhA1 CYS 215 HB3 0.08 0.04 -0.39 -0.04 2.97 2.65 1sqhA1 ARG 216 H 0.15 0.31 0.02 -0.55 8.46 8.38 1sqhA1 ARG 216 HA 0.03 0.31 0.63 -0.75 4.34 4.55 1sqhA1 ARG 216 HB2 0.03 -0.30 0.09 -0.04 1.90 1.67 1sqhA1 ARG 216 HB3 -0.06 0.03 0.14 -0.04 1.80 1.87 1sqhA1 ARG 216 HG2 0.27 0.06 -0.00 -0.04 1.67 1.96 1sqhA1 ARG 216 HG3 0.13 0.12 0.09 -0.04 1.67 1.97 1sqhA1 ARG 216 HD2 0.10 0.04 -0.01 -0.04 3.22 3.31 1sqhA1 ARG 216 HD3 0.03 -0.11 0.05 -0.04 3.22 3.14 1sqhA1 SER 217 H -0.08 0.66 0.24 -0.55 8.46 8.74 1sqhA1 SER 217 HA 0.01 0.07 0.29 -0.75 4.49 4.11 1sqhA1 SER 217 HB2 -0.06 -0.07 0.06 -0.04 3.95 3.84 1sqhA1 SER 217 HB3 -0.02 -0.03 0.01 -0.04 3.93 3.84 1sqhA1 ASP 218 H -0.05 0.01 -0.28 -0.55 8.40 7.53 1sqhA1 ASP 218 HA -0.02 0.14 0.44 -0.75 4.63 4.44 1sqhA1 ASP 218 HB2 -0.02 0.04 0.10 -0.04 2.71 2.79 1sqhA1 ASP 218 HB3 -0.04 0.04 0.08 -0.04 2.70 2.75 1sqhA1 THR 219 H -0.00 0.05 0.07 -0.55 8.28 7.85 1sqhA1 THR 219 HA 0.01 0.10 0.34 -0.75 4.39 4.07 1sqhA1 THR 219 HB 0.01 0.02 0.12 -0.04 4.32 4.43 1sqhA1 THR 219 HG23 0.03 -0.11 0.06 -0.04 1.22 1.15 1sqhA1 GLY 220 H 0.02 0.18 -0.54 -0.55 8.43 7.54 1sqhA1 GLY 220 HA2 0.04 0.22 0.14 -0.51 4.01 3.89 1sqhA1 GLY 220 HA3 0.02 0.10 0.44 -0.51 4.01 4.06 1sqhA1 GLU 221 H 0.05 -0.09 -0.39 -0.55 8.60 7.62 1sqhA1 GLU 221 HA 0.05 0.08 0.37 -0.75 4.29 4.03 1sqhA1 GLU 221 HB2 0.05 0.03 -0.00 -0.04 2.09 2.12 1sqhA1 GLU 221 HB3 0.07 -0.12 0.06 -0.04 1.99 1.96 1sqhA1 GLU 221 HG2 0.11 0.14 -0.53 -0.04 2.34 2.01 1sqhA1 GLU 221 HG3 0.07 0.03 -0.07 -0.04 2.34 2.33 1sqhA1 LEU 222 H 0.06 0.12 0.17 -0.55 8.37 8.18 1sqhA1 LEU 222 HA 0.14 0.09 0.40 -0.75 4.35 4.22 1sqhA1 LEU 222 HB2 0.04 0.02 0.10 -0.04 1.64 1.76 1sqhA1 LEU 222 HB3 0.07 -0.01 0.14 -0.04 1.64 1.79 1sqhA1 LEU 222 HG 0.54 -0.04 -0.26 -0.04 1.64 1.84 1sqhA1 LEU 222 HD13 0.19 0.02 -0.01 -0.04 0.93 1.09 1sqhA1 LEU 222 HD23 -0.26 -0.00 -0.04 -0.04 0.89 0.55 1sqhA1 ILE 223 H 0.16 0.83 0.53 -0.55 8.25 9.21 1sqhA1 ILE 223 HA 0.18 0.18 1.06 -0.75 4.18 4.84 1sqhA1 ILE 223 HB 0.15 0.09 -0.04 -0.04 1.89 2.05 1sqhA1 ILE 223 HG12 0.12 0.00 -0.10 -0.04 1.49 1.47 1sqhA1 ILE 223 HG13 0.02 -0.12 0.10 -0.04 1.21 1.16 1sqhA1 ILE 223 HG23 -0.12 0.01 -0.17 -0.04 0.93 0.61 1sqhA1 ILE 223 HD13 0.11 0.01 -0.07 -0.04 0.88 0.89 1sqhA1 ALA 224 H 0.14 0.28 0.35 -0.55 8.40 8.61 1sqhA1 ALA 224 HA -0.79 0.20 0.75 -0.75 4.34 3.75 1sqhA1 ALA 224 HB3 -0.28 0.00 0.01 -0.04 1.41 1.11 1sqhA1 TRP 225 H -0.87 0.62 0.41 -0.55 7.97 7.58 1sqhA1 TRP 225 HA -0.06 0.25 0.90 -0.75 4.62 4.95 1sqhA1 TRP 225 HB2 -0.11 0.04 0.09 -0.04 3.23 3.20 1sqhA1 TRP 225 HB3 -0.05 -0.02 -0.06 -0.04 3.23 3.06 1sqhA1 TRP 225 HD1 0.32 0.03 -0.33 -0.04 7.22 7.20 1sqhA1 TRP 225 HE1 0.25 0.05 -0.16 -0.04 10.20 10.29 1sqhA1 TRP 225 HE3 -0.00 -0.05 -0.39 -0.04 7.59 7.10 1sqhA1 TRP 225 HZ2 0.10 0.04 -0.09 -0.04 7.44 7.44 1sqhA1 TRP 225 HZ3 0.01 0.07 -0.36 -0.04 7.13 6.81 1sqhA1 TRP 225 HH2 0.03 -0.02 -0.14 -0.04 7.19 7.02 1sqhA1 ILE 226 H 0.09 0.60 0.42 -0.55 8.25 8.82 1sqhA1 ILE 226 HA 0.23 0.18 0.90 -0.75 4.18 4.72 1sqhA1 ILE 226 HB 0.01 -0.09 -0.25 -0.04 1.89 1.51 1sqhA1 ILE 226 HG12 0.08 0.06 0.03 -0.04 1.49 1.61 1sqhA1 ILE 226 HG13 0.02 -0.06 -0.19 -0.04 1.21 0.95 1sqhA1 ILE 226 HG23 0.03 0.04 -0.17 -0.04 0.93 0.78 1sqhA1 ILE 226 HD13 0.11 0.02 -0.06 -0.04 0.88 0.91 1sqhA1 PHE 227 H 0.39 0.64 0.34 -0.55 8.34 9.16 1sqhA1 PHE 227 HA 0.12 0.16 1.11 -0.75 4.62 5.26 1sqhA1 PHE 227 HB2 0.17 -0.02 -0.00 -0.04 3.15 3.26 1sqhA1 PHE 227 HB3 0.14 0.24 0.00 -0.04 3.06 3.40 1sqhA1 PHE 227 HD2 0.17 0.07 -0.19 -0.04 7.28 7.30 1sqhA1 PHE 227 HE2 -0.05 0.01 -0.18 -0.04 7.38 7.12 1sqhA1 PHE 227 HZ -0.17 -0.02 -0.16 -0.04 7.32 6.93 1sqhA1 GLN 228 H 0.32 0.46 0.26 -0.55 8.47 8.96 1sqhA1 GLN 228 HA 0.21 0.29 0.70 -0.75 4.36 4.80 1sqhA1 GLN 228 HB2 0.19 -0.02 0.10 -0.04 2.15 2.37 1sqhA1 GLN 228 HB3 0.28 -0.07 0.14 -0.04 2.02 2.34 1sqhA1 GLN 228 HG2 0.23 -0.03 -0.06 -0.04 2.40 2.49 1sqhA1 GLN 228 HG3 0.18 0.18 -0.09 -0.04 2.39 2.61 1sqhA1 GLN 228 HE21 0.15 -0.00 0.01 -0.04 6.97 7.08 1sqhA1 GLN 228 HE22 0.15 0.25 0.06 -0.04 7.69 8.11 1sqhA1 ASN 229 H 0.25 0.49 -0.04 -0.55 8.53 8.69 1sqhA1 ASN 229 HA 0.33 0.31 0.85 -0.75 4.76 5.51 1sqhA1 ASN 229 HB2 0.36 -0.12 0.01 -0.04 2.88 3.08 1sqhA1 ASN 229 HB3 0.27 0.09 -0.42 -0.04 2.79 2.69 1sqhA1 ASN 229 HD21 0.38 -0.04 -0.20 -0.04 7.03 7.13 1sqhA1 ASN 229 HD22 0.37 0.03 -0.12 -0.04 7.74 7.99 1sqhA1 ASP 230 H 0.40 0.16 0.02 -0.55 8.40 8.43 1sqhA1 ASP 230 HA -0.05 0.23 0.46 -0.75 4.63 4.52 1sqhA1 ASP 230 HB2 -0.01 0.04 0.11 -0.04 2.71 2.80 1sqhA1 ASP 230 HB3 0.54 0.08 0.03 -0.04 2.70 3.31 1sqhA1 PHE 231 H 0.32 -0.03 -0.80 -0.55 8.34 7.28 1sqhA1 PHE 231 HA 0.04 0.25 0.54 -0.75 4.62 4.70 1sqhA1 PHE 231 HB2 0.25 -0.07 -0.16 -0.04 3.15 3.13 1sqhA1 PHE 231 HB3 0.13 0.05 -0.01 -0.04 3.06 3.19 1sqhA1 PHE 231 HD2 0.36 -0.05 -0.16 -0.04 7.28 7.39 1sqhA1 PHE 231 HE2 0.35 0.03 -0.11 -0.04 7.38 7.61 1sqhA1 PHE 231 HZ 0.19 -0.03 -0.13 -0.04 7.32 7.31 1sqhA1 SER 232 H 0.07 0.41 -0.18 -0.55 8.46 8.21 1sqhA1 SER 232 HA 0.11 0.11 0.29 -0.75 4.49 4.24 1sqhA1 SER 232 HB2 0.14 0.20 -0.09 -0.04 3.95 4.15 1sqhA1 SER 232 HB3 0.16 0.02 0.11 -0.04 3.93 4.19 1sqhA1 GLY 233 H 0.23 -0.26 -0.67 -0.55 8.43 7.19 1sqhA1 GLY 233 HA2 0.13 0.24 0.81 -0.51 4.01 4.68 1sqhA1 GLY 233 HA3 0.14 0.01 0.31 -0.51 4.01 3.97 1sqhA1 LEU 234 H 0.11 0.73 0.40 -0.55 8.37 9.06 1sqhA1 LEU 234 HA 0.14 0.32 0.83 -0.75 4.35 4.89 1sqhA1 LEU 234 HB2 -0.02 -0.01 0.14 -0.04 1.64 1.71 1sqhA1 LEU 234 HB3 0.01 -0.04 -0.08 -0.04 1.64 1.50 1sqhA1 LEU 234 HG 0.06 0.03 -0.03 -0.04 1.64 1.66 1sqhA1 LEU 234 HD13 0.13 0.05 -0.08 -0.04 0.93 0.99 1sqhA1 LEU 234 HD23 -0.04 0.05 -0.00 -0.04 0.89 0.85 1sqhA1 GLY 235 H 0.18 0.61 0.16 -0.55 8.43 8.83 1sqhA1 GLY 235 HA2 0.10 0.13 0.44 -0.51 4.01 4.17 1sqhA1 GLY 235 HA3 0.18 -0.04 0.11 -0.51 4.01 3.75 1sqhA1 LEU 237 HA 0.03 0.17 0.68 -0.75 4.35 4.48 1sqhA1 LEU 237 HB2 -0.02 0.01 -0.13 -0.04 1.64 1.47 1sqhA1 LEU 237 HB3 -0.07 -0.10 0.02 -0.04 1.64 1.46 1sqhA1 LEU 237 HG -0.15 -0.08 -0.27 -0.04 1.64 1.09 1sqhA1 LEU 237 HD13 -0.11 0.05 0.02 -0.04 0.93 0.85 1sqhA1 LEU 237 HD23 -0.11 -0.02 -0.08 -0.04 0.89 0.64 1sqhA1 GLN 238 H -0.40 0.52 0.33 -0.55 8.47 8.37 1sqhA1 GLN 238 HA -0.26 -0.01 0.41 -0.75 4.36 3.74 1sqhA1 GLN 238 HB2 -0.02 0.22 -0.11 -0.04 2.15 2.19 1sqhA1 GLN 238 HB3 -0.58 -0.04 -0.08 -0.04 2.02 1.28 1sqhA1 GLN 238 HG2 -0.33 -0.05 -0.27 -0.04 2.40 1.71 1sqhA1 GLN 238 HG3 -0.15 -0.07 0.11 -0.04 2.39 2.23 1sqhA1 GLN 238 HE21 0.16 0.29 0.06 -0.04 6.97 7.44 1sqhA1 GLN 238 HE22 0.03 -0.07 -0.00 -0.04 7.69 7.61 1sqhA1 VAL 239 H -0.30 0.24 0.14 -0.55 8.24 7.76 1sqhA1 VAL 239 HA -0.48 0.20 1.05 -0.75 4.13 4.14 1sqhA1 VAL 239 HB -0.20 -0.08 0.06 -0.04 2.12 1.86 1sqhA1 VAL 239 HG13 -0.19 0.06 -0.26 -0.04 0.97 0.55 1sqhA1 VAL 239 HG23 -0.25 -0.05 -0.19 -0.04 0.95 0.42 1sqhA1 LEU 240 H -0.27 0.74 0.28 -0.55 8.37 8.58 1sqhA1 LEU 240 HA -0.05 0.10 0.46 -0.75 4.35 4.11 1sqhA1 LEU 240 HB2 -0.01 0.23 0.25 -0.04 1.64 2.07 1sqhA1 LEU 240 HB3 0.03 -0.18 0.01 -0.04 1.64 1.46 1sqhA1 LEU 240 HG 0.12 -0.04 0.04 -0.04 1.64 1.72 1sqhA1 LEU 240 HD13 0.21 0.00 -0.06 -0.04 0.93 1.05 1sqhA1 LEU 240 HD23 0.23 -0.02 0.05 -0.04 0.89 1.12 1sqhA1 PRO 241 HA -0.03 0.04 0.46 -0.51 4.44 4.41 1sqhA1 PRO 241 HB2 0.01 0.00 0.11 -0.04 2.28 2.37 1sqhA1 PRO 241 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1sqhA1 PRO 241 HG2 0.02 0.06 0.12 -0.04 2.03 2.19 1sqhA1 PRO 241 HG3 -0.01 0.06 0.15 -0.04 2.03 2.19 1sqhA1 PRO 241 HD2 0.03 0.09 0.22 -0.04 3.68 3.99 1sqhA1 PRO 241 HD3 0.00 0.19 0.28 -0.04 3.65 4.08 1sqhA1 LYS 242 H 0.02 0.13 -0.21 -0.55 8.42 7.80 1sqhA1 LYS 242 HA 0.03 0.09 0.37 -0.75 4.32 4.05 1sqhA1 LYS 242 HB2 0.05 0.02 0.12 -0.04 1.87 2.02 1sqhA1 LYS 242 HB3 0.04 -0.01 0.09 -0.04 1.79 1.86 1sqhA1 LYS 242 HG2 0.04 -0.06 -0.02 -0.04 1.46 1.38 1sqhA1 LYS 242 HG3 0.06 0.06 -0.17 -0.04 1.46 1.37 1sqhA1 LYS 242 HD2 0.06 -0.00 -0.04 -0.04 1.69 1.67 1sqhA1 LYS 242 HD3 0.05 -0.01 0.00 -0.04 1.68 1.68 1sqhA1 LYS 242 HE2 0.08 0.05 -0.03 -0.04 2.99 3.05 1sqhA1 LYS 242 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.98 1sqhA1 ALA 243 H -0.01 0.50 -0.66 -0.55 8.40 7.68 1sqhA1 ALA 243 HA 0.07 0.19 0.81 -0.75 4.34 4.66 1sqhA1 ALA 243 HB3 -0.07 -0.00 -0.03 -0.04 1.41 1.27 1sqhA1 GLU 244 H -0.02 0.48 0.01 -0.55 8.60 8.52 1sqhA1 GLU 244 HA -0.08 -0.07 0.44 -0.75 4.29 3.82 1sqhA1 GLU 244 HB2 -0.02 0.15 0.14 -0.04 2.09 2.32 1sqhA1 GLU 244 HB3 -0.03 -0.10 0.07 -0.04 1.99 1.89 1sqhA1 GLU 244 HG2 -0.08 -0.07 -0.00 -0.04 2.34 2.15 1sqhA1 GLU 244 HG3 -0.06 0.08 -0.03 -0.04 2.34 2.29 1sqhA1 ARG 245 H -0.05 0.05 0.18 -0.55 8.46 8.09 1sqhA1 ARG 245 HA -0.02 -0.08 0.38 -0.75 4.34 3.87 1sqhA1 ARG 245 HB2 0.01 0.18 -0.24 -0.04 1.90 1.80 1sqhA1 ARG 245 HB3 0.01 0.03 0.25 -0.04 1.80 2.05 1sqhA1 ARG 245 HG2 0.02 0.05 -0.00 -0.04 1.67 1.69 1sqhA1 ARG 245 HG3 0.01 -0.01 0.07 -0.04 1.67 1.70 1sqhA1 ARG 245 HD2 -0.02 -0.18 0.09 -0.04 3.22 3.07 1sqhA1 ARG 245 HD3 0.00 0.07 -0.07 -0.04 3.22 3.17 1sqhA1 ARG 246 H -0.05 -0.05 -0.06 -0.55 8.46 7.75 1sqhA1 ARG 246 HA 0.02 0.25 0.80 -0.75 4.34 4.65 1sqhA1 ARG 246 HB2 -0.06 0.04 0.01 -0.04 1.90 1.84 1sqhA1 ARG 246 HB3 0.06 -0.02 0.13 -0.04 1.80 1.93 1sqhA1 ARG 246 HG2 0.09 -0.01 -0.06 -0.04 1.67 1.65 1sqhA1 ARG 246 HG3 0.04 0.21 -0.51 -0.04 1.67 1.37 1sqhA1 ARG 246 HD2 0.09 0.09 -0.01 -0.04 3.22 3.35 1sqhA1 ARG 246 HD3 0.38 -0.09 -0.02 -0.04 3.22 3.45 1sqhA1 GLY 247 H -0.04 -0.02 0.01 -0.55 8.43 7.83 1sqhA1 GLY 247 HA2 -0.04 -0.02 0.29 -0.51 4.01 3.73 1sqhA1 GLY 247 HA3 -0.02 0.24 0.41 -0.51 4.01 4.13 1sqhA1 LEU 248 H -0.11 0.03 -0.30 -0.55 8.37 7.44 1sqhA1 LEU 248 HA -0.12 0.20 0.37 -0.75 4.35 4.05 1sqhA1 LEU 248 HB2 -0.22 -0.04 -0.00 -0.04 1.64 1.34 1sqhA1 LEU 248 HB3 -0.24 0.04 -0.07 -0.04 1.64 1.33 1sqhA1 LEU 248 HG -0.24 -0.03 -0.12 -0.04 1.64 1.20 1sqhA1 LEU 248 HD13 -0.75 0.04 -0.07 -0.04 0.93 0.11 1sqhA1 LEU 248 HD23 -0.30 0.02 -0.10 -0.04 0.89 0.47 1sqhA1 GLY 249 H -0.12 -0.00 -0.12 -0.55 8.43 7.63 1sqhA1 GLY 249 HA2 -0.14 0.13 0.29 -0.51 4.01 3.78 1sqhA1 GLY 249 HA3 -0.13 0.03 0.22 -0.51 4.01 3.61 1sqhA1 GLY 250 H -0.07 0.02 -0.32 -0.55 8.43 7.51 1sqhA1 GLY 250 HA2 -0.05 0.11 0.35 -0.51 4.01 3.91 1sqhA1 GLY 250 HA3 -0.04 0.06 0.21 -0.51 4.01 3.73 1sqhA1 LEU 251 H -0.06 0.17 -0.42 -0.55 8.37 7.51 1sqhA1 LEU 251 HA -0.02 0.07 0.39 -0.75 4.35 4.04 1sqhA1 LEU 251 HB2 -0.04 0.11 0.04 -0.04 1.64 1.71 1sqhA1 LEU 251 HB3 -0.07 0.01 0.07 -0.04 1.64 1.61 1sqhA1 LEU 251 HG -0.02 0.05 -0.13 -0.04 1.64 1.50 1sqhA1 LEU 251 HD13 -0.02 -0.02 -0.37 -0.04 0.93 0.48 1sqhA1 LEU 251 HD23 -0.03 -0.01 -0.34 -0.04 0.89 0.47 1sqhA1 LEU 252 H -0.07 0.59 -0.13 -0.55 8.37 8.22 1sqhA1 LEU 252 HA -0.03 0.01 0.25 -0.75 4.35 3.83 1sqhA1 LEU 252 HB2 -0.08 0.06 0.06 -0.04 1.64 1.64 1sqhA1 LEU 252 HB3 -0.04 0.02 -0.18 -0.04 1.64 1.40 1sqhA1 LEU 252 HG -0.08 -0.02 -0.31 -0.04 1.64 1.19 1sqhA1 LEU 252 HD13 -0.03 -0.00 -0.24 -0.04 0.93 0.62 1sqhA1 LEU 252 HD23 -0.13 -0.04 -0.19 -0.04 0.89 0.50 1sqhA1 ALA 253 H -0.04 0.34 -0.23 -0.55 8.40 7.92 1sqhA1 ALA 253 HA -0.00 0.01 0.24 -0.75 4.34 3.84 1sqhA1 ALA 253 HB3 -0.04 -0.02 -0.01 -0.04 1.41 1.30 1sqhA1 ALA 254 H -0.00 0.36 -0.33 -0.55 8.40 7.89 1sqhA1 ALA 254 HA 0.04 0.02 0.46 -0.75 4.34 4.11 1sqhA1 ALA 254 HB3 0.00 0.03 0.17 -0.04 1.41 1.58 1sqhA1 ALA 255 H -0.00 0.58 -0.09 -0.55 8.40 8.34 1sqhA1 ALA 255 HA -0.01 -0.00 0.18 -0.75 4.34 3.75 1sqhA1 ALA 255 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.42 1sqhA1 SER 257 HA 0.09 -0.17 0.31 -0.75 4.49 3.97 1sqhA1 SER 257 HB2 0.06 0.20 0.13 -0.04 3.95 4.30 1sqhA1 SER 257 HB3 0.05 -0.12 -0.00 -0.04 3.93 3.82 1sqhA1 ARG 258 H -0.00 0.66 -0.60 -0.55 8.46 7.97 1sqhA1 ARG 258 HA -0.09 0.22 0.45 -0.75 4.34 4.17 1sqhA1 ARG 258 HB2 -0.04 0.09 0.13 -0.04 1.90 2.04 1sqhA1 ARG 258 HB3 -0.09 -0.12 -0.04 -0.04 1.80 1.51 1sqhA1 ARG 258 HG2 -0.05 0.02 0.00 -0.04 1.67 1.60 1sqhA1 ARG 258 HG3 -0.04 -0.08 -0.22 -0.04 1.67 1.29 1sqhA1 ARG 258 HD2 -0.16 0.10 0.03 -0.04 3.22 3.15 1sqhA1 ARG 258 HD3 -0.08 0.51 -0.03 -0.04 3.22 3.58 1sqhA1 GLU 259 H -0.01 0.82 0.28 -0.55 8.60 9.14 1sqhA1 GLU 259 HA -0.03 0.00 0.32 -0.75 4.29 3.84 1sqhA1 GLU 259 HB2 -0.00 0.02 0.09 -0.04 2.09 2.16 1sqhA1 GLU 259 HB3 0.02 0.00 -0.05 -0.04 1.99 1.92 1sqhA1 GLU 259 HG2 0.03 -0.01 -0.28 -0.04 2.34 2.05 1sqhA1 GLU 259 HG3 0.01 -0.02 0.00 -0.04 2.34 2.29 1sqhA1 ILE 260 H 0.04 0.20 -0.34 -0.55 8.25 7.60 1sqhA1 ILE 260 HA 0.08 0.00 0.37 -0.75 4.18 3.88 1sqhA1 ILE 260 HB 0.08 0.10 0.07 -0.04 1.89 2.10 1sqhA1 ILE 260 HG12 0.11 -0.07 -0.05 -0.04 1.49 1.44 1sqhA1 ILE 260 HG13 0.08 -0.03 -0.12 -0.04 1.21 1.11 1sqhA1 ILE 260 HG23 0.12 0.04 -0.13 -0.04 0.93 0.92 1sqhA1 ILE 260 HD13 0.13 0.05 -0.10 -0.04 0.88 0.92 1sqhA1 ALA 261 H 0.02 0.58 -0.09 -0.55 8.40 8.37 1sqhA1 ALA 261 HA 0.21 0.08 0.51 -0.75 4.34 4.39 1sqhA1 ALA 261 HB3 -0.18 0.01 0.04 -0.04 1.41 1.24 1sqhA1 ARG 262 H -0.03 0.50 -0.29 -0.55 8.46 8.08 1sqhA1 ARG 262 HA 0.11 0.06 0.68 -0.75 4.34 4.45 1sqhA1 ARG 262 HB2 -0.12 0.06 0.05 -0.04 1.90 1.85 1sqhA1 ARG 262 HB3 -0.16 -0.12 0.11 -0.04 1.80 1.59 1sqhA1 ARG 262 HG2 -0.97 -0.08 -0.04 -0.04 1.67 0.54 1sqhA1 ARG 262 HG3 -0.36 0.25 0.06 -0.04 1.67 1.58 1sqhA1 ARG 262 HD2 -0.32 -0.07 0.00 -0.04 3.22 2.80 1sqhA1 ARG 262 HD3 -0.61 -0.12 0.03 -0.04 3.22 2.48 1sqhA1 GLY 263 H 0.09 0.39 -0.27 -0.55 8.43 8.09 1sqhA1 GLY 263 HA2 0.08 0.06 0.80 -0.51 4.01 4.45 1sqhA1 GLY 263 HA3 0.08 -0.01 0.32 -0.51 4.01 3.90 1sqhA1 GLU 264 H 0.17 0.53 0.01 -0.55 8.60 8.77 1sqhA1 GLU 264 HA 0.12 0.02 0.52 -0.75 4.29 4.20 1sqhA1 GLU 264 HB2 0.17 -0.10 0.04 -0.04 2.09 2.16 1sqhA1 GLU 264 HB3 0.13 0.08 -0.25 -0.04 1.99 1.91 1sqhA1 GLU 264 HG2 0.15 0.24 -0.05 -0.04 2.34 2.64 1sqhA1 GLU 264 HG3 0.14 -0.08 -0.37 -0.04 2.34 1.99 1sqhA1 GLU 265 H 0.03 0.10 0.07 -0.55 8.60 8.26 1sqhA1 GLU 265 HA -0.51 0.28 0.99 -0.75 4.29 4.30 1sqhA1 GLU 265 HB2 -0.18 0.03 0.05 -0.04 2.09 1.95 1sqhA1 GLU 265 HB3 -0.12 -0.04 0.21 -0.04 1.99 1.99 1sqhA1 GLU 265 HG2 -0.34 -0.04 -0.20 -0.04 2.34 1.72 1sqhA1 GLU 265 HG3 -0.82 0.03 -0.00 -0.04 2.34 1.50 1sqhA1 ILE 266 H 0.07 0.49 0.17 -0.55 8.25 8.42 1sqhA1 ILE 266 HA -0.17 0.03 0.48 -0.75 4.18 3.76 1sqhA1 ILE 266 HB -0.16 0.15 -0.02 -0.04 1.89 1.82 1sqhA1 ILE 266 HG12 0.03 -0.01 -0.19 -0.04 1.49 1.28 1sqhA1 ILE 266 HG13 0.01 -0.13 -0.56 -0.04 1.21 0.49 1sqhA1 ILE 266 HG23 -0.92 0.02 0.01 -0.04 0.93 -0.00 1sqhA1 ILE 266 HD13 0.09 0.03 -0.25 -0.04 0.88 0.71 1sqhA1 THR 267 H -0.07 0.17 0.12 -0.55 8.28 7.95 1sqhA1 THR 267 HA -0.00 -0.07 0.53 -0.75 4.39 4.09 1sqhA1 THR 267 HB -0.11 0.03 0.01 -0.04 4.32 4.21 1sqhA1 THR 267 HG23 -0.10 0.01 -0.10 -0.04 1.22 0.99 1sqhA1 LEU 268 H -0.05 0.44 0.24 -0.55 8.37 8.45 1sqhA1 LEU 268 HA 0.06 0.14 0.69 -0.75 4.35 4.49 1sqhA1 LEU 268 HB2 -0.10 0.05 0.17 -0.04 1.64 1.72 1sqhA1 LEU 268 HB3 0.17 -0.03 0.03 -0.04 1.64 1.76 1sqhA1 LEU 268 HG 0.04 0.06 0.09 -0.04 1.64 1.79 1sqhA1 LEU 268 HD13 0.13 -0.00 0.10 -0.04 0.93 1.11 1sqhA1 LEU 268 HD23 0.05 -0.01 -0.06 -0.04 0.89 0.83 1sqhA1 THR 269 H 0.12 0.18 0.27 -0.55 8.28 8.30 1sqhA1 THR 269 HA 0.23 0.20 0.71 -0.75 4.39 4.78 1sqhA1 THR 269 HB -0.08 -0.08 0.09 -0.04 4.32 4.20 1sqhA1 THR 269 HG23 -0.43 0.03 -0.37 -0.04 1.22 0.41 1sqhA1 ALA 270 H -0.06 0.30 0.20 -0.55 8.40 8.29 1sqhA1 ALA 270 HA -0.01 0.19 0.61 -0.75 4.34 4.38 1sqhA1 ALA 270 HB3 -0.19 0.03 -0.09 -0.04 1.41 1.12 1sqhA1 TRP 271 H 0.13 0.26 0.14 -0.55 7.97 7.96 1sqhA1 TRP 271 HA -0.15 0.32 0.91 -0.75 4.62 4.94 1sqhA1 TRP 271 HB2 -0.21 -0.01 0.13 -0.04 3.23 3.10 1sqhA1 TRP 271 HB3 -0.51 -0.03 -0.08 -0.04 3.23 2.57 1sqhA1 TRP 271 HD1 -0.17 -0.01 -0.12 -0.04 7.22 6.87 1sqhA1 TRP 271 HE1 -1.81 0.02 -0.12 -0.04 10.20 8.24 1sqhA1 TRP 271 HE3 -0.18 0.09 -0.39 -0.04 7.59 7.07 1sqhA1 TRP 271 HZ2 -0.70 -0.01 -0.10 -0.04 7.44 6.59 1sqhA1 TRP 271 HZ3 -0.07 0.08 -0.39 -0.04 7.13 6.71 1sqhA1 TRP 271 HH2 -0.36 -0.03 -0.20 -0.04 7.19 6.56 1sqhA1 ILE 272 H 0.10 0.52 0.26 -0.55 8.25 8.58 1sqhA1 ILE 272 HA -0.11 0.20 0.99 -0.75 4.18 4.51 1sqhA1 ILE 272 HB -0.10 -0.04 0.05 -0.04 1.89 1.77 1sqhA1 ILE 272 HG12 0.05 0.12 -0.02 -0.04 1.49 1.60 1sqhA1 ILE 272 HG13 -0.03 -0.09 -0.24 -0.04 1.21 0.81 1sqhA1 ILE 272 HG23 -0.08 0.02 -0.32 -0.04 0.93 0.51 1sqhA1 ILE 272 HD13 0.05 0.02 -0.16 -0.04 0.88 0.76 1sqhA1 VAL 273 H -0.18 0.16 0.17 -0.55 8.24 7.84 1sqhA1 VAL 273 HA -0.23 0.20 0.58 -0.75 4.13 3.93 1sqhA1 VAL 273 HB -0.16 -0.04 0.17 -0.04 2.12 2.05 1sqhA1 VAL 273 HG13 -0.14 -0.10 0.01 -0.04 0.97 0.70 1sqhA1 VAL 273 HG23 -0.21 0.04 0.06 -0.04 0.95 0.79 1sqhA1 ALA 274 H -0.34 0.68 0.37 -0.55 8.40 8.56 1sqhA1 ALA 274 HA -1.25 0.09 0.29 -0.75 4.34 2.72 1sqhA1 ALA 274 HB3 -0.50 -0.00 0.04 -0.04 1.41 0.90 1sqhA1 THR 275 H -0.14 0.04 -0.39 -0.55 8.28 7.24 1sqhA1 THR 275 HA 0.04 0.20 0.67 -0.75 4.39 4.55 1sqhA1 THR 275 HB 0.05 0.02 0.15 -0.04 4.32 4.49 1sqhA1 THR 275 HG23 -0.02 0.01 -0.01 -0.04 1.22 1.16 1sqhA1 ASN 276 H -0.11 0.66 -0.31 -0.55 8.53 8.22 1sqhA1 ASN 276 HA -0.14 0.09 0.60 -0.75 4.76 4.56 1sqhA1 ASN 276 HB2 -0.14 -0.03 0.17 -0.04 2.88 2.84 1sqhA1 ASN 276 HB3 -0.12 0.07 0.21 -0.04 2.79 2.91 1sqhA1 ASN 276 HD21 -0.17 0.10 0.07 -0.04 7.03 6.98 1sqhA1 ASN 276 HD22 -0.15 -0.02 0.11 -0.04 7.74 7.64 1sqhA1 TRP 277 H 0.22 0.61 -0.14 -0.55 7.97 8.12 1sqhA1 TRP 277 HA 0.03 0.10 0.26 -0.75 4.62 4.26 1sqhA1 TRP 277 HB2 0.02 0.02 0.04 -0.04 3.23 3.27 1sqhA1 TRP 277 HB3 0.01 0.09 0.09 -0.04 3.23 3.38 1sqhA1 TRP 277 HD1 -0.01 0.18 0.16 -0.04 7.22 7.50 1sqhA1 TRP 277 HE1 -0.01 0.03 0.05 -0.04 10.20 10.23 1sqhA1 TRP 277 HE3 0.00 -0.01 -0.31 -0.04 7.59 7.23 1sqhA1 TRP 277 HZ2 -0.01 0.02 0.01 -0.04 7.44 7.42 1sqhA1 TRP 277 HZ3 -0.01 0.02 -0.05 -0.04 7.13 7.06 1sqhA1 TRP 277 HH2 -0.01 0.02 -0.01 -0.04 7.19 7.15 1sqhA1 ARG 278 H -1.43 0.11 -0.20 -0.55 8.46 6.39 1sqhA1 ARG 278 HA -0.82 0.11 0.42 -0.75 4.34 3.30 1sqhA1 ARG 278 HB2 -1.86 0.02 0.10 -0.04 1.90 0.12 1sqhA1 ARG 278 HB3 -0.70 0.03 -0.01 -0.04 1.80 1.08 1sqhA1 ARG 278 HG2 -0.44 -0.02 -0.02 -0.04 1.67 1.15 1sqhA1 ARG 278 HG3 -0.93 0.03 0.04 -0.04 1.67 0.77 1sqhA1 ARG 278 HD2 -0.48 0.03 0.02 -0.04 3.22 2.75 1sqhA1 ARG 278 HD3 -0.39 0.02 -0.00 -0.04 3.22 2.81 1sqhA1 SER 279 H -0.32 0.16 -0.18 -0.55 8.46 7.58 1sqhA1 SER 279 HA -0.18 0.07 0.46 -0.75 4.49 4.08 1sqhA1 SER 279 HB2 -0.15 0.04 0.10 -0.04 3.95 3.89 1sqhA1 SER 279 HB3 -0.14 0.06 -0.04 -0.04 3.93 3.77 1sqhA1 GLU 280 H -0.06 0.46 -0.18 -0.55 8.60 8.27 1sqhA1 GLU 280 HA 0.02 0.06 0.31 -0.75 4.29 3.93 1sqhA1 GLU 280 HB2 0.16 0.00 -0.01 -0.04 2.09 2.20 1sqhA1 GLU 280 HB3 0.13 0.08 0.08 -0.04 1.99 2.24 1sqhA1 GLU 280 HG2 0.10 0.02 -0.30 -0.04 2.34 2.12 1sqhA1 GLU 280 HG3 0.09 -0.00 -0.07 -0.04 2.34 2.32 1sqhA1 ALA 281 H 0.03 0.45 -0.25 -0.55 8.40 8.08 1sqhA1 ALA 281 HA 0.08 0.06 0.38 -0.75 4.34 4.10 1sqhA1 ALA 281 HB3 0.14 0.02 0.09 -0.04 1.41 1.62 1sqhA1 LEU 282 H -0.06 0.49 -0.09 -0.55 8.37 8.16 1sqhA1 LEU 282 HA -0.01 0.05 0.46 -0.75 4.35 4.09 1sqhA1 LEU 282 HB2 -0.05 -0.05 0.02 -0.04 1.64 1.52 1sqhA1 LEU 282 HB3 -0.08 -0.05 0.06 -0.04 1.64 1.54 1sqhA1 LEU 282 HG -0.12 0.12 0.09 -0.04 1.64 1.70 1sqhA1 LEU 282 HD13 -0.09 0.02 -0.32 -0.04 0.93 0.50 1sqhA1 LEU 282 HD23 -0.14 -0.05 -0.19 -0.04 0.89 0.47 1sqhA1 LEU 283 H -0.05 0.49 -0.33 -0.55 8.37 7.93 1sqhA1 LEU 283 HA -0.04 0.08 0.43 -0.75 4.35 4.06 1sqhA1 LEU 283 HB2 -0.09 0.09 0.07 -0.04 1.64 1.67 1sqhA1 LEU 283 HB3 -0.24 -0.03 -0.10 -0.04 1.64 1.23 1sqhA1 LEU 283 HG -0.19 0.03 -0.04 -0.04 1.64 1.41 1sqhA1 LEU 283 HD13 -0.27 -0.03 -0.19 -0.04 0.93 0.41 1sqhA1 LEU 283 HD23 -0.61 -0.00 -0.09 -0.04 0.89 0.14 1sqhA1 LYS 284 H 0.03 0.43 -0.25 -0.55 8.42 8.08 1sqhA1 LYS 284 HA 0.09 0.35 0.42 -0.75 4.32 4.41 1sqhA1 LYS 284 HB2 0.05 0.24 0.17 -0.04 1.87 2.29 1sqhA1 LYS 284 HB3 0.05 -0.01 0.04 -0.04 1.79 1.83 1sqhA1 LYS 284 HG2 0.03 -0.03 -0.00 -0.04 1.46 1.42 1sqhA1 LYS 284 HG3 0.04 0.11 0.06 -0.04 1.46 1.62 1sqhA1 LYS 284 HD2 0.05 -0.02 -0.06 -0.04 1.69 1.61 1sqhA1 LYS 284 HD3 0.04 -0.04 -0.03 -0.04 1.68 1.60 1sqhA1 LYS 284 HE2 0.01 0.00 -0.00 -0.04 2.99 2.96 1sqhA1 LYS 284 HE3 0.01 -0.02 0.00 -0.04 2.99 2.93 1sqhA1 ARG 285 H 0.04 0.38 -0.22 -0.55 8.46 8.11 1sqhA1 ARG 285 HA 0.03 0.01 0.35 -0.75 4.34 3.98 1sqhA1 ARG 285 HB2 0.03 0.02 0.11 -0.04 1.90 2.01 1sqhA1 ARG 285 HB3 0.02 0.09 0.07 -0.04 1.80 1.93 1sqhA1 ARG 285 HG2 0.02 0.05 -0.08 -0.04 1.67 1.62 1sqhA1 ARG 285 HG3 0.02 -0.04 0.04 -0.04 1.67 1.65 1sqhA1 ARG 285 HD2 0.02 -0.05 -0.02 -0.04 3.22 3.13 1sqhA1 ARG 285 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 1sqhA1 ILE 286 H 0.08 0.26 -0.46 -0.55 8.25 7.57 1sqhA1 ILE 286 HA 0.04 0.05 0.51 -0.75 4.18 4.02 1sqhA1 ILE 286 HB 0.21 0.07 0.09 -0.04 1.89 2.22 1sqhA1 ILE 286 HG12 0.04 0.00 0.01 -0.04 1.49 1.51 1sqhA1 ILE 286 HG13 0.04 -0.00 0.01 -0.04 1.21 1.22 1sqhA1 ILE 286 HG23 0.10 0.00 -0.10 -0.04 0.93 0.89 1sqhA1 ILE 286 HD13 0.05 0.02 -0.14 -0.04 0.88 0.77 1sqhA1 GLY 287 H 0.08 0.26 -0.39 -0.55 8.43 7.84 1sqhA1 GLY 287 HA2 0.00 0.00 0.24 -0.51 4.01 3.75 1sqhA1 GLY 287 HA3 -0.04 0.10 0.83 -0.51 4.01 4.40 1sqhA1 TYR 288 H 0.25 0.36 0.08 -0.55 8.29 8.42 1sqhA1 TYR 288 HA -0.02 0.15 0.30 -0.75 4.56 4.23 1sqhA1 TYR 288 HB2 -0.01 0.01 -0.27 -0.04 3.06 2.75 1sqhA1 TYR 288 HB3 -0.02 0.02 -0.25 -0.04 2.98 2.69 1sqhA1 TYR 288 HD2 -0.02 0.14 -0.07 -0.04 7.15 7.15 1sqhA1 TYR 288 HE2 -0.02 -0.02 -0.30 -0.04 6.85 6.47 1sqhA1 GLN 289 H 0.05 0.71 0.36 -0.55 8.47 9.04 1sqhA1 GLN 289 HA 0.02 0.11 0.90 -0.75 4.36 4.64 1sqhA1 GLN 289 HB2 -0.01 -0.09 0.03 -0.04 2.15 2.04 1sqhA1 GLN 289 HB3 -0.01 0.06 -0.02 -0.04 2.02 2.01 1sqhA1 GLN 289 HG2 -0.02 0.26 0.18 -0.04 2.40 2.78 1sqhA1 GLN 289 HG3 -0.01 -0.06 -0.11 -0.04 2.39 2.18 1sqhA1 GLN 289 HE21 -0.03 -0.08 -0.01 -0.04 6.97 6.82 1sqhA1 GLN 289 HE22 -0.04 0.06 0.02 -0.04 7.69 7.69 1sqhA1 LYS 290 H -0.03 0.12 0.07 -0.55 8.42 8.02 1sqhA1 LYS 290 HA -0.04 0.19 0.57 -0.75 4.32 4.29 1sqhA1 LYS 290 HB2 -0.16 0.01 0.03 -0.04 1.87 1.71 1sqhA1 LYS 290 HB3 -0.15 -0.01 0.19 -0.04 1.79 1.78 1sqhA1 LYS 290 HG2 -0.22 -0.02 -0.20 -0.04 1.46 0.98 1sqhA1 LYS 290 HG3 -0.35 -0.01 0.01 -0.04 1.46 1.07 1sqhA1 LYS 290 HD2 -0.94 0.00 -0.01 -0.04 1.69 0.71 1sqhA1 LYS 290 HD3 -0.37 0.01 0.01 -0.04 1.68 1.29 1sqhA1 LYS 290 HE2 -0.37 -0.02 -0.08 -0.04 2.99 2.49 1sqhA1 LYS 290 HE3 -1.32 -0.02 -0.04 -0.04 2.99 1.57 1sqhA1 ASP 291 H -0.01 0.55 0.37 -0.55 8.40 8.76 1sqhA1 ASP 291 HA -0.03 0.26 1.16 -0.75 4.63 5.26 1sqhA1 ASP 291 HB2 0.01 -0.07 0.21 -0.04 2.71 2.82 1sqhA1 ASP 291 HB3 -0.01 0.02 -0.09 -0.04 2.70 2.58 1sqhA1 LEU 292 H -0.04 0.25 0.16 -0.55 8.37 8.20 1sqhA1 LEU 292 HA 0.03 0.11 0.59 -0.75 4.35 4.32 1sqhA1 LEU 292 HB2 0.03 0.14 -0.10 -0.04 1.64 1.67 1sqhA1 LEU 292 HB3 -0.27 -0.05 0.04 -0.04 1.64 1.32 1sqhA1 LEU 292 HG 0.12 -0.02 -0.23 -0.04 1.64 1.47 1sqhA1 LEU 292 HD13 0.07 -0.01 0.12 -0.04 0.93 1.08 1sqhA1 LEU 292 HD23 -0.05 -0.02 -0.06 -0.04 0.89 0.72 1sqhA1 VAL 293 H 0.11 0.24 0.18 -0.55 8.24 8.22 1sqhA1 VAL 293 HA 0.34 0.32 1.06 -0.75 4.13 5.09 1sqhA1 VAL 293 HB 0.14 -0.06 0.15 -0.04 2.12 2.30 1sqhA1 VAL 293 HG13 0.24 0.00 -0.09 -0.04 0.97 1.08 1sqhA1 VAL 293 HG23 0.15 0.00 -0.15 -0.04 0.95 0.91 1sqhA1 ASN 294 H 0.34 0.63 0.32 -0.55 8.53 9.28 1sqhA1 ASN 294 HA 0.11 0.18 0.88 -0.75 4.76 5.17 1sqhA1 ASN 294 HB2 0.13 -0.01 -0.10 -0.04 2.88 2.85 1sqhA1 ASN 294 HB3 -0.17 -0.04 -0.13 -0.04 2.79 2.42 1sqhA1 ASN 294 HD21 0.15 -0.07 -0.11 -0.04 7.03 6.96 1sqhA1 ASN 294 HD22 0.15 0.34 -0.27 -0.04 7.74 7.92 1sqhA1 GLU 295 H -0.00 0.57 0.25 -0.55 8.60 8.87 1sqhA1 GLU 295 HA 0.13 0.31 1.17 -0.75 4.29 5.15 1sqhA1 GLU 295 HB2 0.06 -0.00 0.01 -0.04 2.09 2.11 1sqhA1 GLU 295 HB3 0.07 0.02 -0.13 -0.04 1.99 1.90 1sqhA1 GLU 295 HG2 0.07 0.03 -0.27 -0.04 2.34 2.13 1sqhA1 GLU 295 HG3 0.08 -0.04 -0.25 -0.04 2.34 2.09 1sqhA1 TRP 296 H 0.25 0.59 0.32 -0.55 7.97 8.58 1sqhA1 TRP 296 HA -0.14 0.23 0.94 -0.75 4.62 4.90 1sqhA1 TRP 296 HB2 -0.17 0.02 0.15 -0.04 3.23 3.19 1sqhA1 TRP 296 HB3 -0.12 0.04 0.05 -0.04 3.23 3.16 1sqhA1 TRP 296 HD1 -0.13 0.05 -0.11 -0.04 7.22 6.99 1sqhA1 TRP 296 HE1 -0.15 0.05 -0.07 -0.04 10.20 9.98 1sqhA1 TRP 296 HE3 -0.45 -0.00 -0.43 -0.04 7.59 6.66 1sqhA1 TRP 296 HZ2 -0.31 0.07 -0.08 -0.04 7.44 7.07 1sqhA1 TRP 296 HZ3 -2.19 0.03 -0.17 -0.04 7.13 4.76 1sqhA1 TRP 296 HH2 -2.73 0.06 -0.10 -0.04 7.19 4.38 1sqhA1 ILE 297 H -0.07 0.69 0.20 -0.55 8.25 8.52 1sqhA1 ILE 297 HA 0.08 0.17 1.02 -0.75 4.18 4.69 1sqhA1 ILE 297 HB 0.07 -0.03 0.14 -0.04 1.89 2.03 1sqhA1 ILE 297 HG12 0.07 -0.01 -0.21 -0.04 1.49 1.30 1sqhA1 ILE 297 HG13 0.03 -0.04 -0.30 -0.04 1.21 0.86 1sqhA1 ILE 297 HG23 0.10 0.01 -0.25 -0.04 0.93 0.75 1sqhA1 ILE 297 HD13 0.13 -0.00 -0.11 -0.04 0.88 0.86 1sqhA1 LYS 298 H 0.07 0.59 0.14 -0.55 8.42 8.67 1sqhA1 LYS 298 HA 0.05 0.11 0.76 -0.75 4.32 4.49 1sqhA1 LYS 298 HB2 0.07 -0.07 0.02 -0.04 1.87 1.85 1sqhA1 LYS 298 HB3 0.05 0.11 0.22 -0.04 1.79 2.13 1sqhA1 LYS 298 HG2 0.04 -0.04 -0.08 -0.04 1.46 1.33 1sqhA1 LYS 298 HG3 0.04 -0.02 -0.38 -0.04 1.46 1.06 1sqhA1 LYS 298 HD2 0.04 0.13 -0.11 -0.04 1.69 1.72 1sqhA1 LYS 298 HD3 0.05 -0.12 -0.06 -0.04 1.68 1.50 1sqhA1 LYS 298 HE2 0.04 -0.10 -0.07 -0.04 2.99 2.81 1sqhA1 LYS 298 HE3 0.03 -0.01 -0.12 -0.04 2.99 2.85 1sqhA1 LEU 299 H 0.05 0.56 0.16 -0.55 8.37 8.59 1sqhA1 LEU 299 HA 0.08 0.03 0.75 -0.75 4.35 4.44 1sqhA1 LEU 299 HB2 0.07 0.19 0.13 -0.04 1.64 1.99 1sqhA1 LEU 299 HB3 0.10 0.08 -0.04 -0.04 1.64 1.75 1sqhA1 LEU 299 HG 0.17 0.00 0.00 -0.04 1.64 1.78 1sqhA1 LEU 299 HD13 0.14 0.01 -0.21 -0.04 0.93 0.83 1sqhA1 LEU 299 HD23 0.32 0.03 0.00 -0.04 0.89 1.21 1sqhA1 VAL 300 H 0.05 0.48 0.30 -0.55 8.24 8.52 1sqhA1 VAL 300 HA 0.04 0.11 0.58 -0.75 4.13 4.11 1sqhA1 VAL 300 HB 0.03 0.03 0.01 -0.04 2.12 2.15 1sqhA1 VAL 300 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 1sqhA1 VAL 300 HG23 0.03 0.07 -0.01 -0.04 0.95 1.01 1sqhA1 PRO 301 HA 0.04 0.05 0.36 -0.51 4.44 4.38 1sqhA1 PRO 301 HB2 0.02 0.01 0.00 -0.04 2.28 2.27 1sqhA1 PRO 301 HB3 0.02 0.00 0.03 -0.04 2.02 2.03 1sqhA1 PRO 301 HG2 0.02 0.03 0.01 -0.04 2.03 2.05 1sqhA1 PRO 301 HG3 0.02 0.05 -0.17 -0.04 2.03 1.89 1sqhA1 PRO 301 HD2 0.03 0.08 0.15 -0.04 3.68 3.89 1sqhA1 PRO 301 HD3 0.03 0.20 0.27 -0.04 3.65 4.11 1sqhA1 ASN 302 H 0.04 0.46 0.32 -0.55 8.53 8.80 1sqhA1 ASN 302 HA 0.03 0.05 0.42 -0.75 4.76 4.50 1sqhA1 ASN 302 HB2 0.03 0.02 0.23 -0.04 2.88 3.12 1sqhA1 ASN 302 HB3 0.02 -0.11 0.12 -0.04 2.79 2.78 1sqhA1 ASN 302 HD21 0.03 0.05 0.06 -0.04 7.03 7.13 1sqhA1 ASN 302 HD22 0.02 -0.07 0.05 -0.04 7.74 7.70 1sqhA1 SER 303 H 0.02 -0.00 -0.06 -0.55 8.46 7.87 1sqhA1 SER 303 HA 0.02 0.20 0.34 -0.75 4.49 4.29 1sqhA1 SER 303 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 1sqhA1 SER 303 HB3 0.01 0.17 -0.13 -0.04 3.93 3.94