============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. PHE 2 1.000 33.559 23.705 99.109 -99.200 -91.000 HIS 6 0.900 22.280 31.133 104.054 -99.200 -91.000 TYR 9 0.840 19.538 28.062 110.951 -99.200 -91.000 TYR 13 0.840 12.720 31.101 111.599 -99.200 -91.000 TYR 19 0.840 5.619 37.565 100.866 -99.200 -91.000 HIS 25 0.900 9.602 47.319 99.688 -99.200 -91.000 HIS 28 0.900 8.822 46.432 86.313 -99.200 -91.000 TYR 38 0.840 9.789 33.871 100.243 -99.200 -91.000 PHE 50 1.000 21.469 34.411 92.790 -99.200 -91.000 HIS 65 0.900 12.930 56.665 93.246 -99.200 -91.000 PHE 67 1.000 6.613 58.341 85.919 -99.200 -91.000 TYR 81 0.840 17.301 36.137 83.647 -99.200 -91.000 PHE 84 1.000 14.915 30.862 91.838 -99.200 -91.000 PHE 88 1.000 14.627 36.427 87.338 -99.200 -91.000 HIS 96 0.900 12.910 43.968 78.621 -99.200 -91.000 PHE 99 1.000 10.680 38.629 74.358 -99.200 -91.000 HIS 105 0.900 16.713 39.701 71.478 -99.200 -91.000 HIS 111 0.900 30.090 45.420 59.846 -99.200 -91.000 HIS 123 0.900 27.799 72.098 60.815 -99.200 -91.000 TYR 124 0.840 22.200 71.021 64.057 -99.200 -91.000 TYR 139 0.840 34.199 31.270 84.095 -99.200 -91.000 HIS 144 0.900 25.729 32.491 93.780 -99.200 -91.000 PHE 168 1.000 38.595 46.068 66.910 -99.200 -91.000 TYR 172 0.840 42.758 44.201 82.695 -99.200 -91.000 TYR 173 0.840 45.907 51.168 81.033 -99.200 -91.000 HIS 190 0.900 34.632 62.189 79.705 -99.200 -91.000 PHE 191 1.000 38.351 55.393 76.935 -99.200 -91.000 PHE 193 1.000 35.273 49.354 86.105 -99.200 -91.000 TRP 210 1.040 35.704 48.077 93.400 -99.200 -91.000 TRP6 210 1.020 34.228 47.638 91.616 -99.200 -91.000 TRP 217 1.040 42.252 45.679 76.135 -99.200 -91.000 TRP6 217 1.020 41.183 46.282 74.115 -99.200 -91.000 HIS 218 0.900 42.826 52.844 76.508 -99.200 -91.000 PHE 224 1.000 35.766 47.105 71.050 -99.200 -91.000 TRP 227 1.040 34.455 50.268 81.762 -99.200 -91.000 TRP6 227 1.020 32.586 51.467 82.553 -99.200 -91.000 HIS 233 0.900 30.449 36.811 83.909 -99.200 -91.000 PHE 249 1.000 25.627 47.997 64.870 -99.200 -91.000 PHE 252 1.000 28.493 46.943 70.128 -99.200 -91.000 PHE 263 1.000 35.607 35.990 76.126 -99.200 -91.000 HIS 268 0.900 34.812 28.727 80.029 -99.200 -91.000 PHE 270 1.000 30.514 37.494 74.026 -99.200 -91.000 TRP 272 1.040 21.893 34.575 71.988 -99.200 -91.000 TRP6 272 1.020 20.819 32.818 70.821 -99.200 -91.000 HIS 275 0.900 11.779 33.814 76.465 -99.200 -91.000 TYR 278 0.840 24.461 38.158 72.815 -99.200 -91.000 HIS 295 0.900 27.240 62.932 75.206 -99.200 -91.000 HIS 300 0.900 16.007 77.377 68.837 -99.200 -91.000 HIS 304 0.900 7.991 71.473 69.687 -99.200 -91.000 PHE 307 1.000 13.472 66.712 73.757 -99.200 -91.000 PHE 333 1.000 18.360 67.619 76.236 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u6rA1 PRO 1 HA -0.18 -0.12 0.23 -0.51 4.44 3.85 1u6rA1 PRO 1 HB2 0.19 0.03 -0.06 -0.04 2.28 2.40 1u6rA1 PRO 1 HB3 -0.44 -0.03 0.04 -0.04 2.02 1.55 1u6rA1 PRO 1 HG2 0.05 0.02 0.02 -0.04 2.03 2.08 1u6rA1 PRO 1 HG3 -0.06 -0.00 0.04 -0.04 2.03 1.96 1u6rA1 PRO 1 HD2 0.05 0.02 0.04 -0.04 3.68 3.74 1u6rA1 PRO 1 HD3 -0.00 -0.00 0.04 -0.04 3.65 3.64 1u6rA1 PHE 2 H -0.42 0.10 0.11 -0.55 8.34 7.57 1u6rA1 PHE 2 HA 0.03 0.02 0.36 -0.75 4.62 4.27 1u6rA1 PHE 2 HB2 0.03 0.16 0.04 -0.04 3.15 3.33 1u6rA1 PHE 2 HB3 0.03 0.02 0.19 -0.04 3.06 3.26 1u6rA1 PHE 2 HD2 0.02 0.08 -0.15 -0.04 7.28 7.19 1u6rA1 PHE 2 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 1u6rA1 PHE 2 HZ 0.01 0.01 0.00 -0.04 7.32 7.30 1u6rA1 GLY 3 H 0.05 -0.09 -0.25 -0.55 8.43 7.60 1u6rA1 GLY 3 HA2 0.10 0.28 0.70 -0.51 4.01 4.58 1u6rA1 GLY 3 HA3 0.07 -0.03 0.29 -0.51 4.01 3.83 1u6rA1 ASN 4 H 0.06 0.20 0.08 -0.55 8.53 8.33 1u6rA1 ASN 4 HA 0.09 0.25 0.92 -0.75 4.76 5.27 1u6rA1 ASN 4 HB2 0.06 -0.03 0.17 -0.04 2.88 3.04 1u6rA1 ASN 4 HB3 0.07 0.11 -0.01 -0.04 2.79 2.92 1u6rA1 ASN 4 HD21 0.04 0.03 -0.00 -0.04 7.03 7.05 1u6rA1 ASN 4 HD22 0.04 0.06 -0.01 -0.04 7.74 7.79 1u6rA1 THR 5 H 0.07 0.14 -0.25 -0.55 8.28 7.69 1u6rA1 THR 5 HA 0.08 0.10 0.31 -0.75 4.39 4.13 1u6rA1 THR 5 HB 0.05 -0.01 0.04 -0.04 4.32 4.36 1u6rA1 THR 5 HG23 0.04 0.03 -0.06 -0.04 1.22 1.18 1u6rA1 HIS 6 H 0.17 0.10 -0.28 -0.55 8.41 7.86 1u6rA1 HIS 6 HA 0.05 0.10 0.35 -0.75 4.63 4.39 1u6rA1 HIS 6 HB2 0.03 0.01 0.07 -0.04 3.26 3.32 1u6rA1 HIS 6 HB3 0.05 -0.00 0.09 -0.04 3.20 3.29 1u6rA1 HIS 6 HD2 0.08 -0.03 0.05 -0.04 6.97 7.02 1u6rA1 HIS 6 HE1 0.03 0.04 -0.03 -0.04 7.75 7.73 1u6rA1 ASN 7 H 0.05 0.11 -0.08 -0.55 8.53 8.06 1u6rA1 ASN 7 HA -0.15 0.07 0.41 -0.75 4.76 4.32 1u6rA1 ASN 7 HB2 -0.05 -0.03 0.11 -0.04 2.88 2.87 1u6rA1 ASN 7 HB3 0.00 0.06 0.02 -0.04 2.79 2.83 1u6rA1 ASN 7 HD21 -0.04 0.43 0.16 -0.04 7.03 7.55 1u6rA1 ASN 7 HD22 -0.01 -0.02 -0.10 -0.04 7.74 7.58 1u6rA1 LYS 8 H 0.06 0.50 -0.17 -0.55 8.42 8.26 1u6rA1 LYS 8 HA 0.03 0.05 0.44 -0.75 4.32 4.08 1u6rA1 LYS 8 HB2 0.08 0.03 0.06 -0.04 1.87 2.00 1u6rA1 LYS 8 HB3 0.05 -0.02 -0.02 -0.04 1.79 1.76 1u6rA1 LYS 8 HG2 0.03 0.01 0.01 -0.04 1.46 1.47 1u6rA1 LYS 8 HG3 0.05 0.11 -0.02 -0.04 1.46 1.55 1u6rA1 LYS 8 HD2 0.03 0.02 -0.03 -0.04 1.69 1.66 1u6rA1 LYS 8 HD3 0.03 0.01 -0.03 -0.04 1.68 1.64 1u6rA1 LYS 8 HE2 0.05 -0.09 -0.25 -0.04 2.99 2.65 1u6rA1 LYS 8 HE3 0.04 0.01 -0.07 -0.04 2.99 2.92 1u6rA1 TYR 9 H 0.21 0.43 -0.30 -0.55 8.29 8.08 1u6rA1 TYR 9 HA 0.02 0.01 0.46 -0.75 4.56 4.30 1u6rA1 TYR 9 HB2 0.07 0.02 0.14 -0.04 3.06 3.25 1u6rA1 TYR 9 HB3 0.13 0.13 0.20 -0.04 2.98 3.40 1u6rA1 TYR 9 HD2 0.08 0.01 -0.07 -0.04 7.15 7.13 1u6rA1 TYR 9 HE2 0.07 -0.01 -0.03 -0.04 6.85 6.84 1u6rA1 LYS 10 H 0.15 0.39 -0.06 -0.55 8.42 8.35 1u6rA1 LYS 10 HA 0.15 0.01 0.44 -0.75 4.32 4.17 1u6rA1 LYS 10 HB2 0.00 0.12 0.14 -0.04 1.87 2.10 1u6rA1 LYS 10 HB3 0.07 -0.02 0.05 -0.04 1.79 1.84 1u6rA1 LYS 10 HG2 0.19 -0.03 0.03 -0.04 1.46 1.61 1u6rA1 LYS 10 HG3 0.03 0.11 0.07 -0.04 1.46 1.63 1u6rA1 LYS 10 HD2 0.01 0.02 0.01 -0.04 1.69 1.69 1u6rA1 LYS 10 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.66 1u6rA1 LYS 10 HE2 -0.65 -0.04 -0.10 -0.04 2.99 2.17 1u6rA1 LYS 10 HE3 -0.18 0.03 0.01 -0.04 2.99 2.80 1u6rA1 LEU 11 H 0.01 0.33 -0.41 -0.55 8.37 7.76 1u6rA1 LEU 11 HA 0.02 0.09 0.40 -0.75 4.35 4.11 1u6rA1 LEU 11 HB2 -0.01 0.09 0.11 -0.04 1.64 1.80 1u6rA1 LEU 11 HB3 -0.01 -0.07 0.10 -0.04 1.64 1.62 1u6rA1 LEU 11 HG -0.01 0.26 0.02 -0.04 1.64 1.87 1u6rA1 LEU 11 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.82 1u6rA1 LEU 11 HD23 -0.02 0.01 -0.15 -0.04 0.89 0.69 1u6rA1 ASN 12 H -0.13 0.38 -0.52 -0.55 8.53 7.71 1u6rA1 ASN 12 HA -0.14 0.01 0.57 -0.75 4.76 4.45 1u6rA1 ASN 12 HB2 -0.46 0.19 0.08 -0.04 2.88 2.66 1u6rA1 ASN 12 HB3 -0.38 -0.11 0.04 -0.04 2.79 2.30 1u6rA1 ASN 12 HD21 -0.12 -0.12 0.03 -0.04 7.03 6.78 1u6rA1 ASN 12 HD22 -0.43 0.25 0.21 -0.04 7.74 7.72 1u6rA1 TYR 13 H 0.01 0.49 -0.21 -0.55 8.29 8.03 1u6rA1 TYR 13 HA -0.03 0.04 0.83 -0.75 4.56 4.65 1u6rA1 TYR 13 HB2 -0.01 0.17 0.07 -0.04 3.06 3.26 1u6rA1 TYR 13 HB3 0.01 -0.06 -0.03 -0.04 2.98 2.86 1u6rA1 TYR 13 HD2 -0.03 0.00 0.04 -0.04 7.15 7.12 1u6rA1 TYR 13 HE2 -0.02 -0.03 -0.02 -0.04 6.85 6.73 1u6rA1 LYS 14 H 0.14 0.06 0.11 -0.55 8.42 8.18 1u6rA1 LYS 14 HA 0.05 0.18 0.48 -0.75 4.32 4.28 1u6rA1 LYS 14 HB2 0.07 -0.08 0.07 -0.04 1.87 1.88 1u6rA1 LYS 14 HB3 0.04 -0.08 0.12 -0.04 1.79 1.83 1u6rA1 LYS 14 HG2 0.04 0.05 0.08 -0.04 1.46 1.59 1u6rA1 LYS 14 HG3 0.03 0.00 0.05 -0.04 1.46 1.50 1u6rA1 LYS 14 HD2 0.02 -0.04 0.05 -0.04 1.69 1.67 1u6rA1 LYS 14 HD3 0.01 0.12 -0.07 -0.04 1.68 1.70 1u6rA1 LYS 14 HE2 0.00 -0.00 0.01 -0.04 2.99 2.96 1u6rA1 LYS 14 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1u6rA1 SER 15 H 0.07 0.16 0.16 -0.55 8.46 8.30 1u6rA1 SER 15 HA 0.21 0.17 0.24 -0.75 4.49 4.36 1u6rA1 SER 15 HB2 0.26 0.02 -0.01 -0.04 3.95 4.18 1u6rA1 SER 15 HB3 0.08 0.09 0.14 -0.04 3.93 4.20 1u6rA1 GLU 16 H 0.05 0.06 -0.13 -0.55 8.60 8.04 1u6rA1 GLU 16 HA 0.01 0.09 0.38 -0.75 4.29 4.02 1u6rA1 GLU 16 HB2 -0.03 0.07 0.04 -0.04 2.09 2.14 1u6rA1 GLU 16 HB3 -0.04 -0.02 0.08 -0.04 1.99 1.97 1u6rA1 GLU 16 HG2 0.02 0.05 -0.17 -0.04 2.34 2.21 1u6rA1 GLU 16 HG3 -0.00 0.04 -0.05 -0.04 2.34 2.29 1u6rA1 GLU 17 H 0.07 0.12 -0.50 -0.55 8.60 7.74 1u6rA1 GLU 17 HA -0.00 0.08 0.47 -0.75 4.29 4.09 1u6rA1 GLU 17 HB2 0.13 0.12 0.07 -0.04 2.09 2.36 1u6rA1 GLU 17 HB3 -0.04 0.03 0.02 -0.04 1.99 1.96 1u6rA1 GLU 17 HG2 0.04 0.04 0.03 -0.04 2.34 2.42 1u6rA1 GLU 17 HG3 0.05 -0.09 -0.04 -0.04 2.34 2.22 1u6rA1 GLU 18 H 0.10 0.29 -0.27 -0.55 8.60 8.18 1u6rA1 GLU 18 HA -0.04 0.14 0.77 -0.75 4.29 4.40 1u6rA1 GLU 18 HB2 0.29 0.04 -0.03 -0.04 2.09 2.35 1u6rA1 GLU 18 HB3 0.16 -0.08 0.02 -0.04 1.99 2.05 1u6rA1 GLU 18 HG2 0.11 -0.04 -0.18 -0.04 2.34 2.19 1u6rA1 GLU 18 HG3 0.14 0.06 -0.07 -0.04 2.34 2.43 1u6rA1 TYR 19 H 0.05 0.14 -0.21 -0.55 8.29 7.71 1u6rA1 TYR 19 HA -0.93 -0.02 0.36 -0.75 4.56 3.22 1u6rA1 TYR 19 HB2 -0.18 -0.02 0.07 -0.04 3.06 2.89 1u6rA1 TYR 19 HB3 -0.17 0.07 0.07 -0.04 2.98 2.91 1u6rA1 TYR 19 HD2 -0.29 -0.02 -0.10 -0.04 7.15 6.70 1u6rA1 TYR 19 HE2 -0.07 -0.02 -0.22 -0.04 6.85 6.50 1u6rA1 PRO 20 HA -0.26 0.09 0.41 -0.51 4.44 4.18 1u6rA1 PRO 20 HB2 -0.36 0.05 -0.15 -0.04 2.28 1.78 1u6rA1 PRO 20 HB3 -0.30 0.03 0.04 -0.04 2.02 1.76 1u6rA1 PRO 20 HG2 -0.76 -0.01 -0.04 -0.04 2.03 1.19 1u6rA1 PRO 20 HG3 -0.46 0.01 -0.02 -0.04 2.03 1.51 1u6rA1 PRO 20 HD2 -1.57 -0.01 0.14 -0.04 3.68 2.19 1u6rA1 PRO 20 HD3 -0.80 0.16 0.15 -0.04 3.65 3.11 1u6rA1 ASP 21 H -0.16 0.17 0.11 -0.55 8.40 7.97 1u6rA1 ASP 21 HA -0.08 0.09 0.70 -0.75 4.63 4.58 1u6rA1 ASP 21 HB2 -0.05 0.07 0.11 -0.04 2.71 2.80 1u6rA1 ASP 21 HB3 -0.06 0.03 0.22 -0.04 2.70 2.85 1u6rA1 LEU 22 H -0.15 0.27 0.05 -0.55 8.37 7.99 1u6rA1 LEU 22 HA -0.91 0.22 0.74 -0.75 4.35 3.65 1u6rA1 LEU 22 HB2 -0.17 0.06 0.04 -0.04 1.64 1.53 1u6rA1 LEU 22 HB3 -0.28 -0.01 0.13 -0.04 1.64 1.45 1u6rA1 LEU 22 HG -0.43 0.06 -0.38 -0.04 1.64 0.85 1u6rA1 LEU 22 HD13 -0.26 -0.01 -0.09 -0.04 0.93 0.53 1u6rA1 LEU 22 HD23 -0.59 0.03 -0.23 -0.04 0.89 0.06 1u6rA1 SER 23 H -0.03 0.10 -0.29 -0.55 8.46 7.69 1u6rA1 SER 23 HA 0.02 0.13 0.37 -0.75 4.49 4.26 1u6rA1 SER 23 HB2 0.02 0.03 0.07 -0.04 3.95 4.02 1u6rA1 SER 23 HB3 0.01 -0.03 0.07 -0.04 3.93 3.94 1u6rA1 LYS 24 H 0.26 0.08 -0.34 -0.55 8.42 7.87 1u6rA1 LYS 24 HA 0.05 0.20 0.73 -0.75 4.32 4.54 1u6rA1 LYS 24 HB2 0.06 0.03 -0.00 -0.04 1.87 1.91 1u6rA1 LYS 24 HB3 -0.01 0.02 0.12 -0.04 1.79 1.87 1u6rA1 LYS 24 HG2 0.03 0.05 -0.15 -0.04 1.46 1.34 1u6rA1 LYS 24 HG3 0.05 -0.07 -0.10 -0.04 1.46 1.30 1u6rA1 LYS 24 HD2 0.01 0.02 -0.01 -0.04 1.69 1.66 1u6rA1 LYS 24 HD3 0.00 0.01 -0.01 -0.04 1.68 1.65 1u6rA1 LYS 24 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 1u6rA1 LYS 24 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1u6rA1 HIS 25 H 0.21 0.36 -0.37 -0.55 8.41 8.06 1u6rA1 HIS 25 HA -0.02 0.13 0.40 -0.75 4.63 4.38 1u6rA1 HIS 25 HB2 -0.03 0.14 0.11 -0.04 3.26 3.44 1u6rA1 HIS 25 HB3 -0.04 -0.05 0.04 -0.04 3.20 3.11 1u6rA1 HIS 25 HD2 -0.04 0.27 -0.01 -0.04 6.97 7.15 1u6rA1 HIS 25 HE1 -0.04 -0.01 0.04 -0.04 7.75 7.70 1u6rA1 ASN 26 H -0.03 0.86 0.11 -0.55 8.53 8.92 1u6rA1 ASN 26 HA -0.03 0.08 0.56 -0.75 4.76 4.62 1u6rA1 ASN 26 HB2 -0.08 0.01 0.09 -0.04 2.88 2.86 1u6rA1 ASN 26 HB3 -0.03 0.05 -0.07 -0.04 2.79 2.69 1u6rA1 ASN 26 HD21 -0.04 -0.02 -0.61 -0.04 7.03 6.32 1u6rA1 ASN 26 HD22 -0.03 0.06 -0.45 -0.04 7.74 7.28 1u6rA1 ASN 27 H -0.00 0.17 0.06 -0.55 8.53 8.21 1u6rA1 ASN 27 HA -0.11 0.16 0.47 -0.75 4.76 4.54 1u6rA1 ASN 27 HB2 0.02 -0.05 -0.21 -0.04 2.88 2.59 1u6rA1 ASN 27 HB3 -0.01 0.15 0.00 -0.04 2.79 2.89 1u6rA1 ASN 27 HD21 0.17 0.26 0.04 -0.04 7.03 7.46 1u6rA1 ASN 27 HD22 0.05 0.25 -0.03 -0.04 7.74 7.97 1u6rA1 HIS 28 H 0.03 0.64 0.23 -0.55 8.41 8.77 1u6rA1 HIS 28 HA -0.01 0.06 0.32 -0.75 4.63 4.25 1u6rA1 HIS 28 HB2 0.01 0.08 0.29 -0.04 3.26 3.60 1u6rA1 HIS 28 HB3 0.02 -0.05 0.02 -0.04 3.20 3.14 1u6rA1 HIS 28 HD2 -0.03 -0.05 -0.32 -0.04 6.97 6.53 1u6rA1 HIS 28 HE1 -0.04 0.05 -0.17 -0.04 7.75 7.55 1u6rA1 MET 29 H 0.09 0.37 -0.08 -0.55 8.47 8.30 1u6rA1 MET 29 HA 0.01 0.03 0.38 -0.75 4.52 4.18 1u6rA1 MET 29 HB2 0.01 0.02 -0.08 -0.04 2.15 2.06 1u6rA1 MET 29 HB3 0.01 -0.03 0.07 -0.04 2.03 2.04 1u6rA1 MET 29 HG2 -0.07 -0.09 -0.03 -0.04 2.63 2.40 1u6rA1 MET 29 HG3 -0.06 0.09 -0.00 -0.04 2.56 2.55 1u6rA1 MET 29 HE3 -0.06 0.04 -0.17 -0.04 2.10 1.87 1u6rA1 ALA 30 H 0.01 0.11 -0.25 -0.55 8.40 7.72 1u6rA1 ALA 30 HA -0.05 0.02 0.37 -0.75 4.34 3.93 1u6rA1 ALA 30 HB3 0.01 0.02 0.02 -0.04 1.41 1.41 1u6rA1 LYS 31 H 0.01 0.31 -0.40 -0.55 8.42 7.78 1u6rA1 LYS 31 HA 0.01 0.04 0.42 -0.75 4.32 4.03 1u6rA1 LYS 31 HB2 -0.03 0.02 0.03 -0.04 1.87 1.85 1u6rA1 LYS 31 HB3 0.04 0.14 0.07 -0.04 1.79 1.99 1u6rA1 LYS 31 HG2 0.02 -0.02 -0.06 -0.04 1.46 1.36 1u6rA1 LYS 31 HG3 -0.00 -0.02 0.04 -0.04 1.46 1.44 1u6rA1 LYS 31 HD2 -0.07 -0.00 -0.05 -0.04 1.69 1.53 1u6rA1 LYS 31 HD3 -0.02 -0.02 -0.05 -0.04 1.68 1.56 1u6rA1 LYS 31 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1u6rA1 LYS 31 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1u6rA1 VAL 32 H 0.03 0.27 -0.30 -0.55 8.24 7.69 1u6rA1 VAL 32 HA 0.04 0.12 0.74 -0.75 4.13 4.27 1u6rA1 VAL 32 HB 0.03 0.04 0.12 -0.04 2.12 2.27 1u6rA1 VAL 32 HG13 0.03 -0.02 -0.05 -0.04 0.97 0.89 1u6rA1 VAL 32 HG23 0.07 -0.01 -0.13 -0.04 0.95 0.84 1u6rA1 LEU 33 H 0.01 0.57 0.14 -0.55 8.37 8.54 1u6rA1 LEU 33 HA 0.06 -0.11 0.42 -0.75 4.35 3.97 1u6rA1 LEU 33 HB2 -0.03 0.07 0.07 -0.04 1.64 1.71 1u6rA1 LEU 33 HB3 -0.02 0.04 0.00 -0.04 1.64 1.62 1u6rA1 LEU 33 HG 0.20 -0.00 -0.12 -0.04 1.64 1.68 1u6rA1 LEU 33 HD13 0.09 -0.03 -0.05 -0.04 0.93 0.90 1u6rA1 LEU 33 HD23 -0.32 -0.00 -0.09 -0.04 0.89 0.43 1u6rA1 THR 34 H 0.13 0.03 0.26 -0.55 8.28 8.15 1u6rA1 THR 34 HA 0.10 0.34 0.76 -0.75 4.39 4.84 1u6rA1 THR 34 HB 0.00 -0.02 0.16 -0.04 4.32 4.42 1u6rA1 THR 34 HG23 0.03 0.12 -0.10 -0.04 1.22 1.24 1u6rA1 PRO 35 HA -0.50 0.10 0.51 -0.51 4.44 4.04 1u6rA1 PRO 35 HB2 -0.16 -0.00 0.07 -0.04 2.28 2.15 1u6rA1 PRO 35 HB3 -0.33 0.03 0.08 -0.04 2.02 1.76 1u6rA1 PRO 35 HG2 -0.22 0.07 0.09 -0.04 2.03 1.93 1u6rA1 PRO 35 HG3 -0.66 0.11 0.08 -0.04 2.03 1.51 1u6rA1 PRO 35 HD2 -0.09 0.12 0.24 -0.04 3.68 3.90 1u6rA1 PRO 35 HD3 -0.13 0.27 0.14 -0.04 3.65 3.88 1u6rA1 ASP 36 H -0.03 0.18 -0.15 -0.55 8.40 7.85 1u6rA1 ASP 36 HA 0.00 0.09 0.45 -0.75 4.63 4.42 1u6rA1 ASP 36 HB2 -0.01 0.03 0.08 -0.04 2.71 2.77 1u6rA1 ASP 36 HB3 0.01 0.02 0.04 -0.04 2.70 2.73 1u6rA1 LEU 37 H 0.06 0.11 -0.16 -0.55 8.37 7.83 1u6rA1 LEU 37 HA 0.05 0.08 0.44 -0.75 4.35 4.16 1u6rA1 LEU 37 HB2 0.06 0.06 0.12 -0.04 1.64 1.84 1u6rA1 LEU 37 HB3 0.11 -0.07 0.17 -0.04 1.64 1.81 1u6rA1 LEU 37 HG 0.06 -0.04 -0.18 -0.04 1.64 1.44 1u6rA1 LEU 37 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.83 1u6rA1 LEU 37 HD23 0.04 0.03 -0.12 -0.04 0.89 0.79 1u6rA1 TYR 38 H 0.25 0.57 -0.11 -0.55 8.29 8.45 1u6rA1 TYR 38 HA 0.05 0.01 0.42 -0.75 4.56 4.28 1u6rA1 TYR 38 HB2 0.30 0.05 0.05 -0.04 3.06 3.42 1u6rA1 TYR 38 HB3 0.22 0.06 0.09 -0.04 2.98 3.31 1u6rA1 TYR 38 HD2 0.05 -0.03 -0.11 -0.04 7.15 7.02 1u6rA1 TYR 38 HE2 -0.03 -0.01 -0.12 -0.04 6.85 6.65 1u6rA1 LYS 39 H 0.13 0.52 -0.13 -0.55 8.42 8.39 1u6rA1 LYS 39 HA 0.01 -0.01 0.41 -0.75 4.32 3.98 1u6rA1 LYS 39 HB2 0.05 -0.03 0.15 -0.04 1.87 1.99 1u6rA1 LYS 39 HB3 0.03 0.10 0.21 -0.04 1.79 2.08 1u6rA1 LYS 39 HG2 0.00 0.05 -0.21 -0.04 1.46 1.25 1u6rA1 LYS 39 HG3 0.01 -0.06 0.06 -0.04 1.46 1.44 1u6rA1 LYS 39 HD2 0.01 -0.06 0.02 -0.04 1.69 1.61 1u6rA1 LYS 39 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 1u6rA1 LYS 39 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1u6rA1 LYS 39 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 1u6rA1 LYS 40 H 0.02 0.53 -0.19 -0.55 8.42 8.23 1u6rA1 LYS 40 HA -0.00 0.03 0.46 -0.75 4.32 4.05 1u6rA1 LYS 40 HB2 0.02 0.07 0.17 -0.04 1.87 2.10 1u6rA1 LYS 40 HB3 0.01 -0.05 0.04 -0.04 1.79 1.75 1u6rA1 LYS 40 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1u6rA1 LYS 40 HG3 0.01 0.08 0.07 -0.04 1.46 1.58 1u6rA1 LYS 40 HD2 0.02 -0.02 -0.08 -0.04 1.69 1.57 1u6rA1 LYS 40 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.63 1u6rA1 LYS 40 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1u6rA1 LYS 40 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 1u6rA1 LEU 41 H -0.04 0.39 -0.24 -0.55 8.37 7.94 1u6rA1 LEU 41 HA 0.05 0.18 0.81 -0.75 4.35 4.63 1u6rA1 LEU 41 HB2 0.03 0.13 0.09 -0.04 1.64 1.85 1u6rA1 LEU 41 HB3 0.26 -0.12 0.10 -0.04 1.64 1.84 1u6rA1 LEU 41 HG 0.06 0.04 -0.06 -0.04 1.64 1.64 1u6rA1 LEU 41 HD13 0.17 -0.04 -0.04 -0.04 0.93 0.98 1u6rA1 LEU 41 HD23 0.06 0.03 -0.03 -0.04 0.89 0.92 1u6rA1 ARG 42 H -0.19 0.48 -0.03 -0.55 8.46 8.16 1u6rA1 ARG 42 HA -0.26 -0.09 0.36 -0.75 4.34 3.59 1u6rA1 ARG 42 HB2 -0.36 -0.05 0.08 -0.04 1.90 1.52 1u6rA1 ARG 42 HB3 -0.97 0.07 0.11 -0.04 1.80 0.97 1u6rA1 ARG 42 HG2 -0.17 0.17 0.11 -0.04 1.67 1.74 1u6rA1 ARG 42 HG3 -0.12 -0.01 -0.16 -0.04 1.67 1.34 1u6rA1 ARG 42 HD2 -0.19 -0.05 -0.12 -0.04 3.22 2.82 1u6rA1 ARG 42 HD3 -0.03 -0.05 0.02 -0.04 3.22 3.12 1u6rA1 ASP 43 H -0.04 0.16 -0.34 -0.55 8.40 7.63 1u6rA1 ASP 43 HA -0.02 0.18 0.80 -0.75 4.63 4.83 1u6rA1 ASP 43 HB2 -0.01 -0.03 0.13 -0.04 2.71 2.75 1u6rA1 ASP 43 HB3 -0.02 0.02 0.01 -0.04 2.70 2.67 1u6rA1 LYS 44 H 0.06 0.35 -0.26 -0.55 8.42 8.01 1u6rA1 LYS 44 HA 0.01 0.09 0.64 -0.75 4.32 4.31 1u6rA1 LYS 44 HB2 0.15 0.07 0.10 -0.04 1.87 2.14 1u6rA1 LYS 44 HB3 -0.14 -0.05 0.04 -0.04 1.79 1.60 1u6rA1 LYS 44 HG2 0.02 -0.03 0.06 -0.04 1.46 1.47 1u6rA1 LYS 44 HG3 -0.04 0.03 0.08 -0.04 1.46 1.49 1u6rA1 LYS 44 HD2 -0.05 -0.03 0.03 -0.04 1.69 1.60 1u6rA1 LYS 44 HD3 -0.01 0.01 -0.15 -0.04 1.68 1.48 1u6rA1 LYS 44 HE2 -0.02 0.01 0.05 -0.04 2.99 2.99 1u6rA1 LYS 44 HE3 -0.02 -0.05 0.01 -0.04 2.99 2.89 1u6rA1 GLU 45 H 0.01 0.24 0.19 -0.55 8.60 8.49 1u6rA1 GLU 45 HA 0.19 0.29 0.65 -0.75 4.29 4.66 1u6rA1 GLU 45 HB2 0.06 -0.02 -0.05 -0.04 2.09 2.05 1u6rA1 GLU 45 HB3 0.11 -0.06 -0.06 -0.04 1.99 1.93 1u6rA1 GLU 45 HG2 0.07 0.05 -0.19 -0.04 2.34 2.22 1u6rA1 GLU 45 HG3 0.05 0.02 -0.65 -0.04 2.34 1.72 1u6rA1 THR 46 H 0.19 0.43 0.12 -0.55 8.28 8.47 1u6rA1 THR 46 HA 0.02 0.18 0.64 -0.75 4.39 4.48 1u6rA1 THR 46 HB 0.08 -0.02 0.10 -0.04 4.32 4.44 1u6rA1 THR 46 HG23 0.19 0.05 -0.15 -0.04 1.22 1.26 1u6rA1 PRO 47 HA 0.06 0.18 0.47 -0.51 4.44 4.63 1u6rA1 PRO 47 HB2 0.05 -0.04 0.05 -0.04 2.28 2.30 1u6rA1 PRO 47 HB3 0.04 0.11 0.10 -0.04 2.02 2.22 1u6rA1 PRO 47 HG2 0.03 0.03 0.09 -0.04 2.03 2.14 1u6rA1 PRO 47 HG3 0.02 0.12 0.09 -0.04 2.03 2.23 1u6rA1 PRO 47 HD2 0.05 -0.05 0.20 -0.04 3.68 3.84 1u6rA1 PRO 47 HD3 0.02 0.18 0.21 -0.04 3.65 4.03 1u6rA1 SER 48 H 0.13 -0.04 -0.26 -0.55 8.46 7.74 1u6rA1 SER 48 HA 0.13 0.23 0.58 -0.75 4.49 4.68 1u6rA1 SER 48 HB2 0.22 0.08 0.11 -0.04 3.95 4.31 1u6rA1 SER 48 HB3 0.15 -0.04 0.03 -0.04 3.93 4.03 1u6rA1 GLY 49 H 0.17 0.42 -0.55 -0.55 8.43 7.93 1u6rA1 GLY 49 HA2 0.15 0.09 0.20 -0.51 4.01 3.93 1u6rA1 GLY 49 HA3 0.22 0.17 0.49 -0.51 4.01 4.38 1u6rA1 PHE 50 H 0.26 -0.11 -0.20 -0.55 8.34 7.74 1u6rA1 PHE 50 HA -0.21 0.15 0.44 -0.75 4.62 4.25 1u6rA1 PHE 50 HB2 -0.19 -0.04 -0.01 -0.04 3.15 2.87 1u6rA1 PHE 50 HB3 0.05 -0.09 -0.05 -0.04 3.06 2.93 1u6rA1 PHE 50 HD2 -0.65 0.01 -0.07 -0.04 7.28 6.53 1u6rA1 PHE 50 HE2 -0.06 0.19 -0.18 -0.04 7.38 7.29 1u6rA1 PHE 50 HZ -0.02 0.20 -0.28 -0.04 7.32 7.18 1u6rA1 THR 51 H -0.61 0.11 0.23 -0.55 8.28 7.47 1u6rA1 THR 51 HA 0.16 0.37 0.94 -0.75 4.39 5.11 1u6rA1 THR 51 HB -0.11 0.07 0.19 -0.04 4.32 4.42 1u6rA1 THR 51 HG23 -0.03 0.10 -0.05 -0.04 1.22 1.19 1u6rA1 LEU 52 H -0.30 0.40 0.17 -0.55 8.37 8.10 1u6rA1 LEU 52 HA -1.01 0.04 0.39 -0.75 4.35 3.02 1u6rA1 LEU 52 HB2 -0.40 0.11 0.04 -0.04 1.64 1.35 1u6rA1 LEU 52 HB3 -0.29 0.04 0.06 -0.04 1.64 1.41 1u6rA1 LEU 52 HG -0.14 -0.00 -0.20 -0.04 1.64 1.26 1u6rA1 LEU 52 HD13 -0.31 -0.01 0.01 -0.04 0.93 0.57 1u6rA1 LEU 52 HD23 -0.12 0.01 -0.09 -0.04 0.89 0.66 1u6rA1 ASP 53 H -0.22 0.16 -0.11 -0.55 8.40 7.69 1u6rA1 ASP 53 HA -0.08 0.11 0.37 -0.75 4.63 4.27 1u6rA1 ASP 53 HB2 -0.14 -0.05 0.05 -0.04 2.71 2.53 1u6rA1 ASP 53 HB3 -0.08 0.06 -0.04 -0.04 2.70 2.59 1u6rA1 ASP 54 H -0.43 0.08 -0.35 -0.55 8.40 7.15 1u6rA1 ASP 54 HA -0.25 0.13 0.46 -0.75 4.63 4.22 1u6rA1 ASP 54 HB2 -1.82 0.00 0.14 -0.04 2.71 0.99 1u6rA1 ASP 54 HB3 -1.08 0.08 0.03 -0.04 2.70 1.69 1u6rA1 VAL 55 H -0.47 0.37 -0.08 -0.55 8.24 7.52 1u6rA1 VAL 55 HA 0.14 0.16 0.48 -0.75 4.13 4.16 1u6rA1 VAL 55 HB -0.41 0.12 0.22 -0.04 2.12 2.02 1u6rA1 VAL 55 HG13 -0.29 0.01 -0.10 -0.04 0.97 0.55 1u6rA1 VAL 55 HG23 -0.08 0.02 0.03 -0.04 0.95 0.88 1u6rA1 ILE 56 H -0.17 0.43 -0.21 -0.55 8.25 7.76 1u6rA1 ILE 56 HA -0.07 0.17 0.61 -0.75 4.18 4.14 1u6rA1 ILE 56 HB -0.10 -0.03 0.07 -0.04 1.89 1.79 1u6rA1 ILE 56 HG12 -0.11 0.13 0.03 -0.04 1.49 1.51 1u6rA1 ILE 56 HG13 -0.10 0.04 -0.27 -0.04 1.21 0.84 1u6rA1 ILE 56 HG23 -0.15 0.02 -0.04 -0.04 0.93 0.72 1u6rA1 ILE 56 HD13 -0.10 -0.01 -0.08 -0.04 0.88 0.64 1u6rA1 GLN 57 H -0.07 0.35 -0.25 -0.55 8.47 7.95 1u6rA1 GLN 57 HA -0.04 0.00 0.26 -0.75 4.36 3.83 1u6rA1 GLN 57 HB2 -0.04 0.12 0.17 -0.04 2.15 2.35 1u6rA1 GLN 57 HB3 0.00 0.04 0.09 -0.04 2.02 2.12 1u6rA1 GLN 57 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 1u6rA1 GLN 57 HG3 0.01 -0.02 -0.16 -0.04 2.39 2.18 1u6rA1 GLN 57 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.87 1u6rA1 GLN 57 HE22 -0.02 0.01 -0.02 -0.04 7.69 7.62 1u6rA1 THR 58 H 0.02 0.17 -0.31 -0.55 8.28 7.62 1u6rA1 THR 58 HA 0.03 0.07 0.27 -0.75 4.39 4.00 1u6rA1 THR 58 HB 0.05 0.00 -0.15 -0.04 4.32 4.18 1u6rA1 THR 58 HG23 0.05 -0.01 -0.25 -0.04 1.22 0.97 1u6rA1 GLY 59 H 0.01 0.33 -0.33 -0.55 8.43 7.90 1u6rA1 GLY 59 HA2 0.05 -0.01 0.42 -0.51 4.01 3.97 1u6rA1 GLY 59 HA3 0.03 0.18 0.38 -0.51 4.01 4.08 1u6rA1 VAL 60 H -0.01 0.45 -0.17 -0.55 8.24 7.96 1u6rA1 VAL 60 HA -0.01 0.04 0.51 -0.75 4.13 3.91 1u6rA1 VAL 60 HB -0.03 0.13 0.09 -0.04 2.12 2.26 1u6rA1 VAL 60 HG13 -0.07 -0.02 -0.10 -0.04 0.97 0.74 1u6rA1 VAL 60 HG23 -0.14 0.02 -0.08 -0.04 0.95 0.71 1u6rA1 ASP 61 H 0.03 0.40 -0.23 -0.55 8.40 8.06 1u6rA1 ASP 61 HA 0.03 0.03 0.24 -0.75 4.63 4.18 1u6rA1 ASP 61 HB2 0.02 0.06 0.07 -0.04 2.71 2.82 1u6rA1 ASP 61 HB3 0.01 -0.09 0.00 -0.04 2.70 2.59 1u6rA1 ASN 62 H 0.04 0.28 -0.53 -0.55 8.53 7.77 1u6rA1 ASN 62 HA -0.03 0.13 0.79 -0.75 4.76 4.89 1u6rA1 ASN 62 HB2 0.02 0.12 0.11 -0.04 2.88 3.09 1u6rA1 ASN 62 HB3 0.01 -0.13 -0.00 -0.04 2.79 2.63 1u6rA1 ASN 62 HD21 0.02 0.14 -0.26 -0.04 7.03 6.89 1u6rA1 ASN 62 HD22 0.03 0.22 0.00 -0.04 7.74 7.95 1u6rA1 PRO 63 HA -0.62 0.06 0.32 -0.51 4.44 3.69 1u6rA1 PRO 63 HB2 -0.24 0.20 -0.02 -0.04 2.28 2.18 1u6rA1 PRO 63 HB3 -0.81 -0.03 -0.20 -0.04 2.02 0.94 1u6rA1 PRO 63 HG2 -0.18 0.01 0.05 -0.04 2.03 1.86 1u6rA1 PRO 63 HG3 -0.42 0.03 -0.03 -0.04 2.03 1.57 1u6rA1 PRO 63 HD2 -0.11 0.02 0.18 -0.04 3.68 3.74 1u6rA1 PRO 63 HD3 -0.13 0.30 -0.24 -0.04 3.65 3.53 1u6rA1 GLY 64 H -0.03 0.01 -0.26 -0.55 8.43 7.61 1u6rA1 GLY 64 HA2 0.10 -0.10 0.27 -0.51 4.01 3.78 1u6rA1 GLY 64 HA3 -0.06 0.35 0.83 -0.51 4.01 4.62 1u6rA1 HIS 65 H -0.34 0.39 0.17 -0.55 8.41 8.08 1u6rA1 HIS 65 HA -0.02 0.16 0.59 -0.75 4.63 4.60 1u6rA1 HIS 65 HB2 0.01 -0.00 0.11 -0.04 3.26 3.33 1u6rA1 HIS 65 HB3 -0.01 0.06 -0.14 -0.04 3.20 3.06 1u6rA1 HIS 65 HD2 0.03 -0.04 -0.07 -0.04 6.97 6.85 1u6rA1 HIS 65 HE1 0.00 -0.04 -0.05 -0.04 7.75 7.62 1u6rA1 PRO 66 HA 0.03 0.09 0.10 -0.51 4.44 4.15 1u6rA1 PRO 66 HB2 0.12 -0.09 0.19 -0.04 2.28 2.46 1u6rA1 PRO 66 HB3 0.07 0.04 0.08 -0.04 2.02 2.17 1u6rA1 PRO 66 HG2 0.09 0.01 0.09 -0.04 2.03 2.19 1u6rA1 PRO 66 HG3 0.06 0.06 0.10 -0.04 2.03 2.22 1u6rA1 PRO 66 HD2 0.25 0.06 0.09 -0.04 3.68 4.04 1u6rA1 PRO 66 HD3 0.14 0.14 0.21 -0.04 3.65 4.09 1u6rA1 PHE 67 H 0.12 -0.04 0.04 -0.55 8.34 7.91 1u6rA1 PHE 67 HA -0.05 0.17 0.34 -0.75 4.62 4.32 1u6rA1 PHE 67 HB2 -0.01 -0.02 0.05 -0.04 3.15 3.12 1u6rA1 PHE 67 HB3 -0.02 -0.11 0.17 -0.04 3.06 3.07 1u6rA1 PHE 67 HD2 -0.01 -0.01 -0.02 -0.04 7.28 7.19 1u6rA1 PHE 67 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.31 1u6rA1 PHE 67 HZ -0.01 0.01 -0.02 -0.04 7.32 7.26 1u6rA1 ILE 68 H 0.03 -0.04 0.09 -0.55 8.25 7.77 1u6rA1 ILE 68 HA -0.34 0.04 0.38 -0.75 4.18 3.50 1u6rA1 ILE 68 HB 0.05 -0.02 0.11 -0.04 1.89 1.99 1u6rA1 ILE 68 HG12 0.02 -0.04 -0.04 -0.04 1.49 1.38 1u6rA1 ILE 68 HG13 -0.06 0.03 -0.29 -0.04 1.21 0.84 1u6rA1 ILE 68 HG23 -0.11 -0.03 -0.01 -0.04 0.93 0.74 1u6rA1 ILE 68 HD13 -0.06 -0.00 0.05 -0.04 0.88 0.82 1u6rA1 MET 69 H -0.25 0.12 0.23 -0.55 8.47 8.01 1u6rA1 MET 69 HA -0.21 0.28 0.92 -0.75 4.52 4.76 1u6rA1 MET 69 HB2 -0.29 0.11 0.07 -0.04 2.15 1.99 1u6rA1 MET 69 HB3 -0.30 -0.06 0.15 -0.04 2.03 1.78 1u6rA1 MET 69 HG2 -0.49 0.02 -0.17 -0.04 2.63 1.94 1u6rA1 MET 69 HG3 -0.26 0.07 -0.09 -0.04 2.56 2.24 1u6rA1 MET 69 HE3 -0.20 0.03 -0.12 -0.04 2.10 1.76 1u6rA1 THR 70 H -0.09 0.29 0.23 -0.55 8.28 8.17 1u6rA1 THR 70 HA 0.03 0.12 0.71 -0.75 4.39 4.50 1u6rA1 THR 70 HB 0.04 -0.18 0.12 -0.04 4.32 4.26 1u6rA1 THR 70 HG23 0.03 0.03 -0.01 -0.04 1.22 1.22 1u6rA1 VAL 71 H 0.08 0.10 0.17 -0.55 8.24 8.04 1u6rA1 VAL 71 HA 0.24 0.15 0.46 -0.75 4.13 4.22 1u6rA1 VAL 71 HB 0.09 -0.04 0.19 -0.04 2.12 2.31 1u6rA1 VAL 71 HG13 0.09 -0.00 -0.05 -0.04 0.97 0.96 1u6rA1 VAL 71 HG23 0.04 0.00 0.05 -0.04 0.95 1.01 1u6rA1 GLY 72 H 0.07 0.08 0.06 -0.55 8.43 8.09 1u6rA1 GLY 72 HA2 0.05 0.10 0.17 -0.51 4.01 3.82 1u6rA1 GLY 72 HA3 0.05 0.05 0.33 -0.51 4.01 3.93 1u6rA1 CYS 73 H 0.09 0.11 -0.11 -0.55 8.50 8.04 1u6rA1 CYS 73 HA 0.04 0.24 0.59 -0.75 4.58 4.69 1u6rA1 CYS 73 HB2 -0.03 0.04 0.02 -0.04 2.97 2.96 1u6rA1 CYS 73 HB3 -0.04 0.09 -0.14 -0.04 2.97 2.84 1u6rA1 VAL 74 H 0.14 0.64 0.37 -0.55 8.24 8.84 1u6rA1 VAL 74 HA 0.16 0.21 0.90 -0.75 4.13 4.65 1u6rA1 VAL 74 HB 0.09 0.05 0.09 -0.04 2.12 2.31 1u6rA1 VAL 74 HG13 0.10 -0.03 -0.19 -0.04 0.97 0.81 1u6rA1 VAL 74 HG23 0.21 0.00 -0.13 -0.04 0.95 0.99 1u6rA1 ALA 75 H -0.01 0.70 0.33 -0.55 8.40 8.86 1u6rA1 ALA 75 HA -0.00 0.08 0.90 -0.75 4.34 4.56 1u6rA1 ALA 75 HB3 -0.66 0.03 0.03 -0.04 1.41 0.78 1u6rA1 GLY 76 H -0.50 0.08 0.13 -0.55 8.43 7.59 1u6rA1 GLY 76 HA2 -0.67 0.24 0.68 -0.51 4.01 3.75 1u6rA1 GLY 76 HA3 -2.29 0.04 0.26 -0.51 4.01 1.51 1u6rA1 ASP 77 H -0.24 0.25 0.06 -0.55 8.40 7.93 1u6rA1 ASP 77 HA -0.02 0.20 0.38 -0.75 4.63 4.44 1u6rA1 ASP 77 HB2 0.03 -0.05 0.13 -0.04 2.71 2.79 1u6rA1 ASP 77 HB3 0.02 0.24 0.11 -0.04 2.70 3.03 1u6rA1 GLU 78 H 0.05 0.24 0.09 -0.55 8.60 8.44 1u6rA1 GLU 78 HA 0.14 0.16 0.41 -0.75 4.29 4.25 1u6rA1 GLU 78 HB2 0.07 0.06 0.05 -0.04 2.09 2.23 1u6rA1 GLU 78 HB3 0.06 -0.01 0.09 -0.04 1.99 2.09 1u6rA1 GLU 78 HG2 0.05 -0.00 -0.24 -0.04 2.34 2.11 1u6rA1 GLU 78 HG3 0.05 0.01 -0.02 -0.04 2.34 2.34 1u6rA1 GLU 79 H 0.04 0.08 -0.13 -0.55 8.60 8.05 1u6rA1 GLU 79 HA 0.04 0.14 0.37 -0.75 4.29 4.08 1u6rA1 GLU 79 HB2 0.05 -0.08 0.05 -0.04 2.09 2.07 1u6rA1 GLU 79 HB3 0.02 0.07 0.06 -0.04 1.99 2.10 1u6rA1 GLU 79 HG2 0.02 0.10 0.07 -0.04 2.34 2.49 1u6rA1 GLU 79 HG3 0.03 0.06 0.04 -0.04 2.34 2.43 1u6rA1 SER 80 H 0.03 0.11 -0.47 -0.55 8.46 7.58 1u6rA1 SER 80 HA 0.29 0.04 0.32 -0.75 4.49 4.39 1u6rA1 SER 80 HB2 -0.21 0.21 0.12 -0.04 3.95 4.02 1u6rA1 SER 80 HB3 0.27 0.14 0.00 -0.04 3.93 4.30 1u6rA1 TYR 81 H 0.01 0.37 -0.36 -0.55 8.29 7.76 1u6rA1 TYR 81 HA -0.08 0.06 0.22 -0.75 4.56 4.01 1u6rA1 TYR 81 HB2 -0.09 0.14 0.06 -0.04 3.06 3.13 1u6rA1 TYR 81 HB3 -0.08 0.02 -0.04 -0.04 2.98 2.84 1u6rA1 TYR 81 HD2 -0.38 0.00 -0.02 -0.04 7.15 6.71 1u6rA1 TYR 81 HE2 -0.37 0.04 -0.09 -0.04 6.85 6.38 1u6rA1 THR 82 H 0.10 0.24 -0.30 -0.55 8.28 7.78 1u6rA1 THR 82 HA 0.09 0.16 0.77 -0.75 4.39 4.66 1u6rA1 THR 82 HB 0.02 -0.00 0.17 -0.04 4.32 4.47 1u6rA1 THR 82 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.09 1u6rA1 VAL 83 H -0.05 0.57 0.12 -0.55 8.24 8.33 1u6rA1 VAL 83 HA -0.20 0.07 0.35 -0.75 4.13 3.60 1u6rA1 VAL 83 HB -0.50 -0.05 -0.01 -0.04 2.12 1.52 1u6rA1 VAL 83 HG13 -0.92 0.01 -0.23 -0.04 0.97 -0.22 1u6rA1 VAL 83 HG23 -0.13 0.00 -0.01 -0.04 0.95 0.78 1u6rA1 PHE 84 H 0.06 0.50 -0.24 -0.55 8.34 8.10 1u6rA1 PHE 84 HA 0.04 0.18 0.78 -0.75 4.62 4.88 1u6rA1 PHE 84 HB2 0.17 0.13 0.08 -0.04 3.15 3.49 1u6rA1 PHE 84 HB3 -0.10 -0.07 0.14 -0.04 3.06 2.99 1u6rA1 PHE 84 HD2 0.09 0.02 -0.03 -0.04 7.28 7.32 1u6rA1 PHE 84 HE2 0.04 0.11 -0.13 -0.04 7.38 7.36 1u6rA1 PHE 84 HZ -0.02 0.20 -0.12 -0.04 7.32 7.35 1u6rA1 LYS 85 H 0.13 0.53 -0.55 -0.55 8.42 7.97 1u6rA1 LYS 85 HA 0.32 0.06 0.35 -0.75 4.32 4.30 1u6rA1 LYS 85 HB2 0.13 -0.06 0.13 -0.04 1.87 2.03 1u6rA1 LYS 85 HB3 0.13 0.13 0.27 -0.04 1.79 2.28 1u6rA1 LYS 85 HG2 0.05 0.08 0.05 -0.04 1.46 1.60 1u6rA1 LYS 85 HG3 0.06 -0.04 -0.17 -0.04 1.46 1.27 1u6rA1 LYS 85 HD2 0.03 -0.03 0.02 -0.04 1.69 1.66 1u6rA1 LYS 85 HD3 0.02 0.03 0.08 -0.04 1.68 1.77 1u6rA1 LYS 85 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.92 1u6rA1 LYS 85 HE3 0.01 0.01 -0.00 -0.04 2.99 2.97 1u6rA1 ASP 86 H 0.10 0.15 -0.31 -0.55 8.40 7.80 1u6rA1 ASP 86 HA 0.07 0.09 0.39 -0.75 4.63 4.43 1u6rA1 ASP 86 HB2 0.07 0.00 0.01 -0.04 2.71 2.75 1u6rA1 ASP 86 HB3 0.05 0.02 0.05 -0.04 2.70 2.78 1u6rA1 LEU 87 H 0.08 0.30 -0.33 -0.55 8.37 7.87 1u6rA1 LEU 87 HA 0.00 0.17 0.77 -0.75 4.35 4.54 1u6rA1 LEU 87 HB2 -0.08 -0.05 0.00 -0.04 1.64 1.47 1u6rA1 LEU 87 HB3 -0.27 0.08 0.10 -0.04 1.64 1.50 1u6rA1 LEU 87 HG -0.22 -0.01 -0.30 -0.04 1.64 1.06 1u6rA1 LEU 87 HD13 -0.06 0.01 -0.04 -0.04 0.93 0.80 1u6rA1 LEU 87 HD23 -0.44 -0.01 -0.10 -0.04 0.89 0.30 1u6rA1 PHE 88 H 0.12 0.46 0.08 -0.55 8.34 8.45 1u6rA1 PHE 88 HA 0.12 0.02 0.29 -0.75 4.62 4.29 1u6rA1 PHE 88 HB2 0.21 0.08 0.03 -0.04 3.15 3.43 1u6rA1 PHE 88 HB3 0.30 -0.03 -0.07 -0.04 3.06 3.22 1u6rA1 PHE 88 HD2 0.15 0.02 -0.18 -0.04 7.28 7.23 1u6rA1 PHE 88 HE2 0.02 -0.03 -0.27 -0.04 7.38 7.06 1u6rA1 PHE 88 HZ -0.12 0.19 -0.32 -0.04 7.32 7.03 1u6rA1 ASP 89 H 0.23 0.73 -0.04 -0.55 8.40 8.77 1u6rA1 ASP 89 HA 0.22 -0.00 0.32 -0.75 4.63 4.41 1u6rA1 ASP 89 HB2 0.12 0.14 0.09 -0.04 2.71 3.02 1u6rA1 ASP 89 HB3 0.11 -0.05 -0.02 -0.04 2.70 2.69 1u6rA1 PRO 90 HA 0.08 0.04 0.48 -0.51 4.44 4.53 1u6rA1 PRO 90 HB2 0.07 0.08 -0.05 -0.04 2.28 2.33 1u6rA1 PRO 90 HB3 0.06 0.01 0.05 -0.04 2.02 2.10 1u6rA1 PRO 90 HG2 0.06 0.17 0.07 -0.04 2.03 2.29 1u6rA1 PRO 90 HG3 0.06 -0.03 0.04 -0.04 2.03 2.06 1u6rA1 PRO 90 HD2 0.10 0.20 -0.49 -0.04 3.68 3.45 1u6rA1 PRO 90 HD3 0.10 0.07 -0.00 -0.04 3.65 3.77 1u6rA1 ILE 91 H 0.11 0.37 -0.32 -0.55 8.25 7.85 1u6rA1 ILE 91 HA 0.04 0.05 0.43 -0.75 4.18 3.94 1u6rA1 ILE 91 HB 0.17 0.09 0.10 -0.04 1.89 2.20 1u6rA1 ILE 91 HG12 0.09 -0.02 -0.20 -0.04 1.49 1.32 1u6rA1 ILE 91 HG13 0.06 0.11 -0.02 -0.04 1.21 1.32 1u6rA1 ILE 91 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.67 1u6rA1 ILE 91 HD13 0.00 -0.04 -0.20 -0.04 0.88 0.60 1u6rA1 ILE 92 H 0.16 0.70 -0.09 -0.55 8.25 8.47 1u6rA1 ILE 92 HA 0.16 -0.03 0.33 -0.75 4.18 3.90 1u6rA1 ILE 92 HB 0.19 0.14 0.12 -0.04 1.89 2.30 1u6rA1 ILE 92 HG12 0.11 -0.02 -0.01 -0.04 1.49 1.52 1u6rA1 ILE 92 HG13 0.23 0.02 0.02 -0.04 1.21 1.44 1u6rA1 ILE 92 HG23 0.15 0.01 -0.18 -0.04 0.93 0.87 1u6rA1 ILE 92 HD13 0.08 -0.04 -0.14 -0.04 0.88 0.74 1u6rA1 GLN 93 H 0.13 0.57 -0.17 -0.55 8.47 8.46 1u6rA1 GLN 93 HA 0.17 0.12 0.25 -0.75 4.36 4.14 1u6rA1 GLN 93 HB2 0.11 0.07 0.04 -0.04 2.15 2.33 1u6rA1 GLN 93 HB3 0.08 0.02 0.04 -0.04 2.02 2.12 1u6rA1 GLN 93 HG2 0.07 -0.08 -0.21 -0.04 2.40 2.13 1u6rA1 GLN 93 HG3 0.08 0.11 -0.57 -0.04 2.39 1.98 1u6rA1 GLN 93 HE21 0.03 -0.08 -0.03 -0.04 6.97 6.85 1u6rA1 GLN 93 HE22 0.06 0.05 -0.04 -0.04 7.69 7.71 1u6rA1 ASP 94 H 0.05 0.46 -0.33 -0.55 8.40 8.02 1u6rA1 ASP 94 HA 0.06 0.02 0.44 -0.75 4.63 4.39 1u6rA1 ASP 94 HB2 0.09 0.13 0.12 -0.04 2.71 3.01 1u6rA1 ASP 94 HB3 0.07 0.04 0.12 -0.04 2.70 2.88 1u6rA1 ARG 95 H -0.14 0.64 -0.06 -0.55 8.46 8.35 1u6rA1 ARG 95 HA -0.18 0.05 0.48 -0.75 4.34 3.93 1u6rA1 ARG 95 HB2 -0.63 -0.04 0.06 -0.04 1.90 1.24 1u6rA1 ARG 95 HB3 -0.39 0.06 0.07 -0.04 1.80 1.49 1u6rA1 ARG 95 HG2 -0.41 -0.15 -0.09 -0.04 1.67 0.98 1u6rA1 ARG 95 HG3 -0.91 0.05 -0.15 -0.04 1.67 0.62 1u6rA1 ARG 95 HD2 -0.18 0.05 0.14 -0.04 3.22 3.20 1u6rA1 ARG 95 HD3 -0.19 -0.04 0.01 -0.04 3.22 2.96 1u6rA1 HIS 96 H 0.02 0.49 -0.28 -0.55 8.41 8.09 1u6rA1 HIS 96 HA -0.02 0.18 0.84 -0.75 4.63 4.87 1u6rA1 HIS 96 HB2 -0.02 0.14 0.14 -0.04 3.26 3.48 1u6rA1 HIS 96 HB3 -0.11 -0.02 0.18 -0.04 3.20 3.21 1u6rA1 HIS 96 HD2 -0.10 -0.02 0.03 -0.04 6.97 6.84 1u6rA1 HIS 96 HE1 -0.10 0.29 0.01 -0.04 7.75 7.91 1u6rA1 GLY 97 H 0.04 0.29 -0.34 -0.55 8.43 7.87 1u6rA1 GLY 97 HA2 0.05 0.04 0.29 -0.51 4.01 3.88 1u6rA1 GLY 97 HA3 0.07 0.01 0.20 -0.51 4.01 3.78 1u6rA1 GLY 98 H 0.10 0.50 -0.18 -0.55 8.43 8.31 1u6rA1 GLY 98 HA2 0.08 0.02 0.25 -0.51 4.01 3.84 1u6rA1 GLY 98 HA3 0.07 0.07 0.62 -0.51 4.01 4.26 1u6rA1 PHE 99 H 0.27 0.37 -0.21 -0.55 8.34 8.22 1u6rA1 PHE 99 HA 0.04 -0.07 0.36 -0.75 4.62 4.19 1u6rA1 PHE 99 HB2 0.04 0.24 0.07 -0.04 3.15 3.47 1u6rA1 PHE 99 HB3 0.04 -0.04 -0.04 -0.04 3.06 2.98 1u6rA1 PHE 99 HD2 -0.04 0.01 -0.18 -0.04 7.28 7.03 1u6rA1 PHE 99 HE2 -0.34 0.03 -0.16 -0.04 7.38 6.87 1u6rA1 PHE 99 HZ -0.09 0.03 -0.47 -0.04 7.32 6.75 1u6rA1 LYS 100 H -0.29 0.02 0.23 -0.55 8.42 7.82 1u6rA1 LYS 100 HA 0.01 0.20 0.52 -0.75 4.32 4.30 1u6rA1 LYS 100 HB2 -0.13 -0.14 0.10 -0.04 1.87 1.66 1u6rA1 LYS 100 HB3 -0.05 -0.05 0.13 -0.04 1.79 1.78 1u6rA1 LYS 100 HG2 -0.01 0.07 0.02 -0.04 1.46 1.50 1u6rA1 LYS 100 HG3 -0.05 0.16 0.14 -0.04 1.46 1.68 1u6rA1 LYS 100 HD2 -0.03 -0.04 0.03 -0.04 1.69 1.61 1u6rA1 LYS 100 HD3 -0.02 0.04 0.03 -0.04 1.68 1.69 1u6rA1 LYS 100 HE2 -0.07 -0.11 -0.00 -0.04 2.99 2.77 1u6rA1 LYS 100 HE3 -0.04 -0.01 0.00 -0.04 2.99 2.91 1u6rA1 PRO 101 HA -0.03 0.11 0.44 -0.51 4.44 4.45 1u6rA1 PRO 101 HB2 -0.07 0.00 -0.00 -0.04 2.28 2.17 1u6rA1 PRO 101 HB3 -0.06 0.02 0.08 -0.04 2.02 2.02 1u6rA1 PRO 101 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 1u6rA1 PRO 101 HG3 0.05 0.04 0.05 -0.04 2.03 2.14 1u6rA1 PRO 101 HD2 -0.01 0.07 0.19 -0.04 3.68 3.89 1u6rA1 PRO 101 HD3 0.04 0.23 0.16 -0.04 3.65 4.04 1u6rA1 THR 102 H -0.11 0.03 -0.33 -0.55 8.28 7.33 1u6rA1 THR 102 HA -0.16 0.15 0.61 -0.75 4.39 4.23 1u6rA1 THR 102 HB -0.08 0.00 0.06 -0.04 4.32 4.26 1u6rA1 THR 102 HG23 -0.07 -0.01 -0.04 -0.04 1.22 1.06 1u6rA1 ASP 103 H -0.23 0.29 -0.31 -0.55 8.40 7.60 1u6rA1 ASP 103 HA -0.18 0.02 0.46 -0.75 4.63 4.18 1u6rA1 ASP 103 HB2 -1.31 0.19 0.08 -0.04 2.71 1.62 1u6rA1 ASP 103 HB3 -0.84 0.07 0.04 -0.04 2.70 1.92 1u6rA1 LYS 104 H -0.03 0.11 0.21 -0.55 8.42 8.16 1u6rA1 LYS 104 HA 0.16 0.25 1.03 -0.75 4.32 5.00 1u6rA1 LYS 104 HB2 0.05 -0.09 0.05 -0.04 1.87 1.84 1u6rA1 LYS 104 HB3 0.07 0.06 0.05 -0.04 1.79 1.93 1u6rA1 LYS 104 HG2 0.00 0.04 -0.13 -0.04 1.46 1.33 1u6rA1 LYS 104 HG3 0.02 -0.07 -0.03 -0.04 1.46 1.35 1u6rA1 LYS 104 HD2 0.03 -0.07 -0.11 -0.04 1.69 1.49 1u6rA1 LYS 104 HD3 0.06 0.19 -0.25 -0.04 1.68 1.63 1u6rA1 LYS 104 HE2 0.00 -0.06 -0.05 -0.04 2.99 2.85 1u6rA1 LYS 104 HE3 -0.01 -0.10 -0.08 -0.04 2.99 2.76 1u6rA1 HIS 105 H 0.15 0.65 0.30 -0.55 8.41 8.97 1u6rA1 HIS 105 HA 0.11 0.10 0.92 -0.75 4.63 5.00 1u6rA1 HIS 105 HB2 -0.16 0.17 -0.12 -0.04 3.26 3.11 1u6rA1 HIS 105 HB3 -0.17 -0.08 -0.18 -0.04 3.20 2.72 1u6rA1 HIS 105 HD2 0.02 -0.09 -0.35 -0.04 6.97 6.50 1u6rA1 HIS 105 HE1 -0.04 0.39 0.11 -0.04 7.75 8.17 1u6rA1 LYS 106 H -0.44 0.16 -0.02 -0.55 8.42 7.57 1u6rA1 LYS 106 HA 0.02 0.16 0.83 -0.75 4.32 4.57 1u6rA1 LYS 106 HB2 -0.09 0.01 0.03 -0.04 1.87 1.77 1u6rA1 LYS 106 HB3 -0.04 -0.04 -0.09 -0.04 1.79 1.57 1u6rA1 LYS 106 HG2 0.01 -0.00 -0.05 -0.04 1.46 1.37 1u6rA1 LYS 106 HG3 0.03 0.03 -0.03 -0.04 1.46 1.45 1u6rA1 LYS 106 HD2 0.01 -0.09 -0.54 -0.04 1.69 1.03 1u6rA1 LYS 106 HD3 0.02 0.04 -0.11 -0.04 1.68 1.58 1u6rA1 LYS 106 HE2 0.04 -0.02 -0.07 -0.04 2.99 2.90 1u6rA1 LYS 106 HE3 0.07 0.04 -0.17 -0.04 2.99 2.89 1u6rA1 THR 107 H 0.18 0.23 0.14 -0.55 8.28 8.28 1u6rA1 THR 107 HA 0.19 0.07 0.76 -0.75 4.39 4.66 1u6rA1 THR 107 HB 0.14 0.02 0.10 -0.04 4.32 4.53 1u6rA1 THR 107 HG23 0.20 -0.01 -0.11 -0.04 1.22 1.25 1u6rA1 ASP 108 H 0.17 0.09 0.13 -0.55 8.40 8.24 1u6rA1 ASP 108 HA 0.07 0.16 0.68 -0.75 4.63 4.80 1u6rA1 ASP 108 HB2 0.05 0.17 -0.21 -0.04 2.71 2.69 1u6rA1 ASP 108 HB3 0.10 -0.23 0.15 -0.04 2.70 2.68 1u6rA1 LEU 109 H 0.08 0.24 0.04 -0.55 8.37 8.19 1u6rA1 LEU 109 HA 0.18 0.20 0.81 -0.75 4.35 4.79 1u6rA1 LEU 109 HB2 0.05 0.03 0.06 -0.04 1.64 1.74 1u6rA1 LEU 109 HB3 0.03 0.05 0.20 -0.04 1.64 1.88 1u6rA1 LEU 109 HG 0.20 -0.13 -0.14 -0.04 1.64 1.54 1u6rA1 LEU 109 HD13 0.08 0.03 -0.03 -0.04 0.93 0.97 1u6rA1 LEU 109 HD23 0.23 0.03 -0.02 -0.04 0.89 1.09 1u6rA1 ASN 110 H 0.07 0.06 -0.21 -0.55 8.53 7.90 1u6rA1 ASN 110 HA -0.05 0.15 0.71 -0.75 4.76 4.82 1u6rA1 ASN 110 HB2 0.01 0.00 0.15 -0.04 2.88 3.00 1u6rA1 ASN 110 HB3 -0.06 -0.01 0.07 -0.04 2.79 2.75 1u6rA1 ASN 110 HD21 -0.04 0.06 -0.00 -0.04 7.03 7.00 1u6rA1 ASN 110 HD22 -0.05 -0.00 0.01 -0.04 7.74 7.65 1u6rA1 HIS 111 H -0.00 0.35 0.12 -0.55 8.41 8.34 1u6rA1 HIS 111 HA 0.26 0.04 0.17 -0.75 4.63 4.35 1u6rA1 HIS 111 HB2 0.03 0.02 -0.03 -0.04 3.26 3.25 1u6rA1 HIS 111 HB3 -0.29 0.11 0.07 -0.04 3.20 3.04 1u6rA1 HIS 111 HD2 -0.08 0.08 0.10 -0.04 6.97 7.03 1u6rA1 HIS 111 HE1 0.01 0.02 -0.03 -0.04 7.75 7.70 1u6rA1 GLU 112 H -0.42 0.03 -0.40 -0.55 8.60 7.27 1u6rA1 GLU 112 HA 0.01 0.11 0.40 -0.75 4.29 4.06 1u6rA1 GLU 112 HB2 -0.13 -0.03 -0.02 -0.04 2.09 1.86 1u6rA1 GLU 112 HB3 -0.05 0.05 0.04 -0.04 1.99 1.98 1u6rA1 GLU 112 HG2 -0.54 -0.09 -0.00 -0.04 2.34 1.67 1u6rA1 GLU 112 HG3 -0.17 0.02 -0.00 -0.04 2.34 2.15 1u6rA1 ASN 113 H 0.04 0.44 -0.30 -0.55 8.53 8.16 1u6rA1 ASN 113 HA 0.03 0.10 0.49 -0.75 4.76 4.62 1u6rA1 ASN 113 HB2 0.08 0.05 0.01 -0.04 2.88 2.99 1u6rA1 ASN 113 HB3 0.04 -0.04 0.02 -0.04 2.79 2.77 1u6rA1 ASN 113 HD21 0.01 -0.01 0.01 -0.04 7.03 7.00 1u6rA1 ASN 113 HD22 0.04 -0.07 0.01 -0.04 7.74 7.68 1u6rA1 LEU 114 H 0.15 0.33 -0.30 -0.55 8.37 8.01 1u6rA1 LEU 114 HA 0.02 0.01 0.56 -0.75 4.35 4.19 1u6rA1 LEU 114 HB2 0.13 -0.08 0.05 -0.04 1.64 1.69 1u6rA1 LEU 114 HB3 0.19 0.12 0.05 -0.04 1.64 1.96 1u6rA1 LEU 114 HG 0.02 0.07 -0.33 -0.04 1.64 1.36 1u6rA1 LEU 114 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.61 1u6rA1 LEU 114 HD23 0.03 -0.03 -0.14 -0.04 0.89 0.71 1u6rA1 LYS 115 H 0.01 0.14 0.11 -0.55 8.42 8.13 1u6rA1 LYS 115 HA 0.03 0.17 0.88 -0.75 4.32 4.65 1u6rA1 LYS 115 HB2 0.01 -0.03 0.12 -0.04 1.87 1.92 1u6rA1 LYS 115 HB3 0.01 -0.02 0.01 -0.04 1.79 1.75 1u6rA1 LYS 115 HG2 0.01 0.07 -0.03 -0.04 1.46 1.47 1u6rA1 LYS 115 HG3 0.01 -0.03 -0.01 -0.04 1.46 1.39 1u6rA1 LYS 115 HD2 0.02 -0.06 -0.06 -0.04 1.69 1.55 1u6rA1 LYS 115 HD3 0.03 0.17 -0.56 -0.04 1.68 1.28 1u6rA1 LYS 115 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 1u6rA1 LYS 115 HE3 0.01 -0.06 -0.03 -0.04 2.99 2.87 1u6rA1 GLY 116 H 0.03 0.17 0.12 -0.55 8.43 8.21 1u6rA1 GLY 116 HA2 0.03 0.01 0.34 -0.51 4.01 3.88 1u6rA1 GLY 116 HA3 0.02 0.09 0.55 -0.51 4.01 4.17 1u6rA1 GLY 117 H 0.02 0.16 0.19 -0.55 8.43 8.25 1u6rA1 GLY 117 HA2 0.01 0.08 0.39 -0.51 4.01 3.98 1u6rA1 GLY 117 HA3 0.02 0.20 0.46 -0.51 4.01 4.18 1u6rA1 ASP 118 H 0.03 0.13 -0.38 -0.55 8.40 7.64 1u6rA1 ASP 118 HA 0.04 -0.02 0.82 -0.75 4.63 4.72 1u6rA1 ASP 118 HB2 0.03 0.06 0.11 -0.04 2.71 2.87 1u6rA1 ASP 118 HB3 0.04 0.02 0.01 -0.04 2.70 2.73 1u6rA1 ASP 119 H 0.03 -0.09 -0.18 -0.55 8.40 7.61 1u6rA1 ASP 119 HA 0.03 0.23 0.41 -0.75 4.63 4.55 1u6rA1 ASP 119 HB2 0.03 -0.03 -0.01 -0.04 2.71 2.66 1u6rA1 ASP 119 HB3 0.03 0.06 0.05 -0.04 2.70 2.81 1u6rA1 LEU 120 H 0.03 0.09 -0.14 -0.55 8.37 7.81 1u6rA1 LEU 120 HA 0.04 -0.06 0.25 -0.75 4.35 3.84 1u6rA1 LEU 120 HB2 0.04 0.08 0.16 -0.04 1.64 1.88 1u6rA1 LEU 120 HB3 0.05 0.02 0.01 -0.04 1.64 1.68 1u6rA1 LEU 120 HG 0.03 0.01 0.13 -0.04 1.64 1.77 1u6rA1 LEU 120 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1u6rA1 LEU 120 HD23 0.02 -0.03 0.06 -0.04 0.89 0.90 1u6rA1 ASP 121 H 0.09 0.05 0.17 -0.55 8.40 8.17 1u6rA1 ASP 121 HA 0.11 0.18 0.38 -0.75 4.63 4.55 1u6rA1 ASP 121 HB2 0.16 0.05 0.19 -0.04 2.71 3.07 1u6rA1 ASP 121 HB3 0.32 -0.06 0.22 -0.04 2.70 3.14 1u6rA1 PRO 122 HA 0.00 0.28 0.46 -0.51 4.44 4.67 1u6rA1 PRO 122 HB2 -0.22 0.01 -0.00 -0.04 2.28 2.03 1u6rA1 PRO 122 HB3 -0.07 0.02 0.14 -0.04 2.02 2.07 1u6rA1 PRO 122 HG2 -0.06 0.02 0.09 -0.04 2.03 2.04 1u6rA1 PRO 122 HG3 -0.01 0.03 0.12 -0.04 2.03 2.12 1u6rA1 PRO 122 HD2 0.04 0.02 0.22 -0.04 3.68 3.92 1u6rA1 PRO 122 HD3 0.04 0.32 0.17 -0.04 3.65 4.14 1u6rA1 HIS 123 H 0.01 0.05 -0.29 -0.55 8.41 7.63 1u6rA1 HIS 123 HA -0.15 0.10 0.43 -0.75 4.63 4.26 1u6rA1 HIS 123 HB2 -0.23 -0.05 0.02 -0.04 3.26 2.96 1u6rA1 HIS 123 HB3 -0.53 0.03 0.03 -0.04 3.20 2.69 1u6rA1 HIS 123 HD2 -0.10 0.02 0.02 -0.04 6.97 6.87 1u6rA1 HIS 123 HE1 0.00 0.00 0.01 -0.04 7.75 7.72 1u6rA1 TYR 124 H 0.17 0.28 -0.28 -0.55 8.29 7.91 1u6rA1 TYR 124 HA 0.06 0.15 0.96 -0.75 4.56 4.98 1u6rA1 TYR 124 HB2 0.06 -0.01 0.12 -0.04 3.06 3.19 1u6rA1 TYR 124 HB3 0.05 0.07 0.08 -0.04 2.98 3.15 1u6rA1 TYR 124 HD2 0.06 0.07 0.05 -0.04 7.15 7.29 1u6rA1 TYR 124 HE2 0.03 -0.03 -0.03 -0.04 6.85 6.78 1u6rA1 VAL 125 H 0.16 0.57 0.14 -0.55 8.24 8.57 1u6rA1 VAL 125 HA 0.11 0.15 0.80 -0.75 4.13 4.44 1u6rA1 VAL 125 HB 0.08 0.02 -0.17 -0.04 2.12 2.01 1u6rA1 VAL 125 HG13 0.05 0.02 -0.25 -0.04 0.97 0.75 1u6rA1 VAL 125 HG23 0.10 -0.03 -0.08 -0.04 0.95 0.90 1u6rA1 LEU 126 H 0.10 0.66 0.41 -0.55 8.37 8.98 1u6rA1 LEU 126 HA 0.03 0.11 0.53 -0.75 4.35 4.27 1u6rA1 LEU 126 HB2 0.11 -0.01 0.04 -0.04 1.64 1.74 1u6rA1 LEU 126 HB3 0.05 -0.04 0.09 -0.04 1.64 1.69 1u6rA1 LEU 126 HG 0.07 0.10 -0.02 -0.04 1.64 1.75 1u6rA1 LEU 126 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.83 1u6rA1 LEU 126 HD23 0.01 0.01 -0.21 -0.04 0.89 0.66 1u6rA1 SER 127 H 0.06 0.30 0.24 -0.55 8.46 8.52 1u6rA1 SER 127 HA 0.01 0.11 0.64 -0.75 4.49 4.50 1u6rA1 SER 127 HB2 -0.04 0.11 0.08 -0.04 3.95 4.05 1u6rA1 SER 127 HB3 0.01 0.07 0.09 -0.04 3.93 4.07 1u6rA1 SER 128 H -0.00 0.67 0.35 -0.55 8.46 8.93 1u6rA1 SER 128 HA -0.02 0.23 1.08 -0.75 4.49 5.03 1u6rA1 SER 128 HB2 0.02 -0.03 -0.12 -0.04 3.95 3.79 1u6rA1 SER 128 HB3 0.01 -0.07 -0.05 -0.04 3.93 3.78 1u6rA1 ARG 129 H -0.03 0.59 0.40 -0.55 8.46 8.87 1u6rA1 ARG 129 HA -0.00 0.29 1.06 -0.75 4.34 4.93 1u6rA1 ARG 129 HB2 -0.08 -0.02 -0.32 -0.04 1.90 1.44 1u6rA1 ARG 129 HB3 -0.07 -0.04 -0.03 -0.04 1.80 1.61 1u6rA1 ARG 129 HG2 -0.06 -0.03 -0.20 -0.04 1.67 1.34 1u6rA1 ARG 129 HG3 -0.03 0.08 -0.03 -0.04 1.67 1.64 1u6rA1 ARG 129 HD2 -0.07 0.01 -0.15 -0.04 3.22 2.97 1u6rA1 ARG 129 HD3 -0.08 -0.04 -0.17 -0.04 3.22 2.88 1u6rA1 VAL 130 H -0.01 0.70 0.40 -0.55 8.24 8.77 1u6rA1 VAL 130 HA -0.16 0.19 0.90 -0.75 4.13 4.31 1u6rA1 VAL 130 HB -0.31 -0.03 0.14 -0.04 2.12 1.88 1u6rA1 VAL 130 HG13 -0.88 -0.01 -0.11 -0.04 0.97 -0.07 1u6rA1 VAL 130 HG23 -0.03 -0.03 -0.13 -0.04 0.95 0.72 1u6rA1 ARG 131 H -0.14 0.53 0.26 -0.55 8.46 8.56 1u6rA1 ARG 131 HA 0.03 0.32 1.19 -0.75 4.34 5.13 1u6rA1 ARG 131 HB2 -0.11 -0.02 -0.02 -0.04 1.90 1.71 1u6rA1 ARG 131 HB3 -0.07 0.03 0.14 -0.04 1.80 1.86 1u6rA1 ARG 131 HG2 -0.11 0.08 0.05 -0.04 1.67 1.64 1u6rA1 ARG 131 HG3 -0.16 -0.06 -0.07 -0.04 1.67 1.34 1u6rA1 ARG 131 HD2 -0.03 0.04 -0.61 -0.04 3.22 2.58 1u6rA1 ARG 131 HD3 -0.05 -0.05 -0.25 -0.04 3.22 2.82 1u6rA1 THR 132 H 0.09 0.60 0.43 -0.55 8.28 8.86 1u6rA1 THR 132 HA 0.02 0.46 0.43 -0.75 4.39 4.54 1u6rA1 THR 132 HB 0.29 -0.03 -0.04 -0.04 4.32 4.50 1u6rA1 THR 132 HG23 0.01 -0.03 -0.14 -0.04 1.22 1.01 1u6rA1 GLY 133 H -0.05 0.31 0.25 -0.55 8.43 8.39 1u6rA1 GLY 133 HA2 -0.08 0.23 0.99 -0.51 4.01 4.64 1u6rA1 GLY 133 HA3 -0.05 -0.05 0.41 -0.51 4.01 3.81 1u6rA1 LYS 134 H -0.10 0.63 0.30 -0.55 8.42 8.69 1u6rA1 LYS 134 HA -0.21 0.18 0.67 -0.75 4.32 4.20 1u6rA1 LYS 134 HB2 -0.39 -0.05 -0.06 -0.04 1.87 1.33 1u6rA1 LYS 134 HB3 -0.71 0.03 0.02 -0.04 1.79 1.09 1u6rA1 LYS 134 HG2 -0.52 0.01 -0.62 -0.04 1.46 0.30 1u6rA1 LYS 134 HG3 -1.23 -0.03 -0.13 -0.04 1.46 0.03 1u6rA1 LYS 134 HD2 -1.33 -0.07 0.03 -0.04 1.69 0.28 1u6rA1 LYS 134 HD3 -0.63 0.08 0.16 -0.04 1.68 1.26 1u6rA1 LYS 134 HE2 -0.81 -0.06 -0.06 -0.04 2.99 2.02 1u6rA1 LYS 134 HE3 -2.22 -0.07 -0.01 -0.04 2.99 0.65 1u6rA1 SER 135 H 0.02 0.28 0.25 -0.55 8.46 8.46 1u6rA1 SER 135 HA 0.08 0.05 0.93 -0.75 4.49 4.81 1u6rA1 SER 135 HB2 0.09 0.03 0.12 -0.04 3.95 4.15 1u6rA1 SER 135 HB3 0.02 0.02 0.01 -0.04 3.93 3.93 1u6rA1 ILE 136 H 1.02 0.19 0.12 -0.55 8.25 9.03 1u6rA1 ILE 136 HA 0.36 0.18 0.70 -0.75 4.18 4.66 1u6rA1 ILE 136 HB 0.05 -0.05 0.08 -0.04 1.89 1.92 1u6rA1 ILE 136 HG12 0.33 0.05 -0.23 -0.04 1.49 1.60 1u6rA1 ILE 136 HG13 0.26 -0.16 -0.17 -0.04 1.21 1.11 1u6rA1 ILE 136 HG23 0.00 0.12 -0.17 -0.04 0.93 0.84 1u6rA1 ILE 136 HD13 -0.30 0.01 -0.07 -0.04 0.88 0.49 1u6rA1 LYS 137 H 0.24 0.76 0.09 -0.55 8.42 8.96 1u6rA1 LYS 137 HA 0.14 -0.16 0.37 -0.75 4.32 3.91 1u6rA1 LYS 137 HB2 0.15 0.01 -0.03 -0.04 1.87 1.96 1u6rA1 LYS 137 HB3 0.10 0.09 0.03 -0.04 1.79 1.97 1u6rA1 LYS 137 HG2 0.02 0.07 -0.12 -0.04 1.46 1.39 1u6rA1 LYS 137 HG3 0.07 -0.17 0.06 -0.04 1.46 1.37 1u6rA1 LYS 137 HD2 0.09 -0.04 -0.01 -0.04 1.69 1.69 1u6rA1 LYS 137 HD3 0.04 0.08 -0.03 -0.04 1.68 1.72 1u6rA1 LYS 137 HE2 -0.01 0.07 -0.01 -0.04 2.99 3.00 1u6rA1 LYS 137 HE3 0.03 -0.10 0.01 -0.04 2.99 2.88 1u6rA1 GLY 138 H 0.02 -0.01 0.20 -0.55 8.43 8.09 1u6rA1 GLY 138 HA2 -0.14 -0.05 0.34 -0.51 4.01 3.65 1u6rA1 GLY 138 HA3 -0.26 0.26 0.73 -0.51 4.01 4.23 1u6rA1 TYR 139 H 0.07 0.34 0.08 -0.55 8.29 8.23 1u6rA1 TYR 139 HA 0.01 0.08 0.89 -0.75 4.56 4.78 1u6rA1 TYR 139 HB2 -0.16 0.04 0.04 -0.04 3.06 2.94 1u6rA1 TYR 139 HB3 -0.12 0.00 0.02 -0.04 2.98 2.85 1u6rA1 TYR 139 HD2 -0.15 -0.03 -0.08 -0.04 7.15 6.85 1u6rA1 TYR 139 HE2 -0.44 0.00 -0.08 -0.04 6.85 6.29 1u6rA1 THR 140 H 0.16 0.07 0.14 -0.55 8.28 8.10 1u6rA1 THR 140 HA 0.12 -0.04 0.63 -0.75 4.39 4.35 1u6rA1 THR 140 HB 0.16 0.25 0.23 -0.04 4.32 4.92 1u6rA1 THR 140 HG23 0.15 -0.03 0.03 -0.04 1.22 1.33 1u6rA1 LEU 141 H 0.00 0.56 0.18 -0.55 8.37 8.57 1u6rA1 LEU 141 HA -0.06 0.12 0.38 -0.75 4.35 4.04 1u6rA1 LEU 141 HB2 -0.11 0.05 -0.03 -0.04 1.64 1.52 1u6rA1 LEU 141 HB3 -0.10 0.04 0.07 -0.04 1.64 1.61 1u6rA1 LEU 141 HG -0.06 -0.12 -0.42 -0.04 1.64 1.00 1u6rA1 LEU 141 HD13 -0.06 -0.01 -0.46 -0.04 0.93 0.37 1u6rA1 LEU 141 HD23 -0.14 0.01 -0.19 -0.04 0.89 0.52 1u6rA1 PRO 142 HA 0.12 0.08 0.29 -0.51 4.44 4.41 1u6rA1 PRO 142 HB2 0.08 -0.00 0.04 -0.04 2.28 2.35 1u6rA1 PRO 142 HB3 0.12 0.25 0.03 -0.04 2.02 2.38 1u6rA1 PRO 142 HG2 0.05 0.09 -0.47 -0.04 2.03 1.65 1u6rA1 PRO 142 HG3 0.12 0.05 -0.17 -0.04 2.03 1.99 1u6rA1 PRO 142 HD2 -0.05 0.08 0.20 -0.04 3.68 3.87 1u6rA1 PRO 142 HD3 -0.15 -0.01 0.16 -0.04 3.65 3.61 1u6rA1 PRO 143 HA 0.15 0.02 0.09 -0.51 4.44 4.19 1u6rA1 PRO 143 HB2 0.17 -0.09 -0.08 -0.04 2.28 2.23 1u6rA1 PRO 143 HB3 0.21 0.22 0.05 -0.04 2.02 2.47 1u6rA1 PRO 143 HG2 0.04 0.10 -0.06 -0.04 2.03 2.06 1u6rA1 PRO 143 HG3 0.09 -0.02 -0.02 -0.04 2.03 2.05 1u6rA1 PRO 143 HD2 -0.01 -0.02 -0.29 -0.04 3.68 3.31 1u6rA1 PRO 143 HD3 0.04 0.10 0.02 -0.04 3.65 3.77 1u6rA1 HIS 144 H 0.16 0.43 -0.31 -0.55 8.41 8.15 1u6rA1 HIS 144 HA 0.19 0.15 0.49 -0.75 4.63 4.72 1u6rA1 HIS 144 HB2 -0.07 -0.11 -0.05 -0.04 3.26 2.99 1u6rA1 HIS 144 HB3 -0.02 0.04 0.03 -0.04 3.20 3.21 1u6rA1 HIS 144 HD2 0.06 -0.09 -0.07 -0.04 6.97 6.82 1u6rA1 HIS 144 HE1 0.23 0.04 -0.10 -0.04 7.75 7.87 1u6rA1 CYS 145 H 0.13 0.30 -0.09 -0.55 8.50 8.29 1u6rA1 CYS 145 HA 0.02 -0.17 0.10 -0.75 4.58 3.78 1u6rA1 CYS 145 HB2 0.07 -0.14 -0.06 -0.04 2.97 2.81 1u6rA1 CYS 145 HB3 0.14 0.17 -0.33 -0.04 2.97 2.91 1u6rA1 SER 146 H -0.00 -0.03 0.19 -0.55 8.46 8.07 1u6rA1 SER 146 HA 0.01 0.26 0.64 -0.75 4.49 4.65 1u6rA1 SER 146 HB2 0.01 0.00 0.20 -0.04 3.95 4.13 1u6rA1 SER 146 HB3 -0.01 0.14 0.18 -0.04 3.93 4.20 1u6rA1 ARG 147 H 0.02 0.19 0.17 -0.55 8.46 8.29 1u6rA1 ARG 147 HA -0.00 0.21 0.44 -0.75 4.34 4.23 1u6rA1 ARG 147 HB2 0.01 -0.06 0.14 -0.04 1.90 1.95 1u6rA1 ARG 147 HB3 -0.00 0.02 -0.02 -0.04 1.80 1.76 1u6rA1 ARG 147 HG2 0.01 0.11 0.03 -0.04 1.67 1.78 1u6rA1 ARG 147 HG3 0.02 0.01 0.07 -0.04 1.67 1.74 1u6rA1 ARG 147 HD2 0.01 -0.00 0.02 -0.04 3.22 3.20 1u6rA1 ARG 147 HD3 0.02 0.04 0.03 -0.04 3.22 3.27 1u6rA1 GLY 148 H -0.00 0.07 -0.14 -0.55 8.43 7.81 1u6rA1 GLY 148 HA2 -0.03 0.10 0.41 -0.51 4.01 3.99 1u6rA1 GLY 148 HA3 -0.01 0.06 0.25 -0.51 4.01 3.80 1u6rA1 GLU 149 H -0.00 0.02 -0.17 -0.55 8.60 7.90 1u6rA1 GLU 149 HA 0.01 0.09 0.52 -0.75 4.29 4.16 1u6rA1 GLU 149 HB2 0.02 0.08 0.13 -0.04 2.09 2.29 1u6rA1 GLU 149 HB3 0.10 0.04 0.06 -0.04 1.99 2.15 1u6rA1 GLU 149 HG2 0.13 0.10 0.11 -0.04 2.34 2.64 1u6rA1 GLU 149 HG3 0.03 -0.08 0.13 -0.04 2.34 2.39 1u6rA1 ARG 150 H -0.04 0.67 -0.17 -0.55 8.46 8.36 1u6rA1 ARG 150 HA -0.14 0.01 0.38 -0.75 4.34 3.84 1u6rA1 ARG 150 HB2 -0.01 0.09 -0.02 -0.04 1.90 1.91 1u6rA1 ARG 150 HB3 -0.04 0.03 0.05 -0.04 1.80 1.80 1u6rA1 ARG 150 HG2 -0.05 -0.02 -0.05 -0.04 1.67 1.50 1u6rA1 ARG 150 HG3 -0.00 -0.05 0.00 -0.04 1.67 1.58 1u6rA1 ARG 150 HD2 -0.03 -0.02 -0.08 -0.04 3.22 3.04 1u6rA1 ARG 150 HD3 -0.04 0.11 -0.07 -0.04 3.22 3.17 1u6rA1 ARG 151 H -0.09 0.55 -0.18 -0.55 8.46 8.19 1u6rA1 ARG 151 HA -0.09 0.02 0.44 -0.75 4.34 3.95 1u6rA1 ARG 151 HB2 -0.07 0.09 0.15 -0.04 1.90 2.03 1u6rA1 ARG 151 HB3 -0.07 -0.06 0.01 -0.04 1.80 1.64 1u6rA1 ARG 151 HG2 -0.04 -0.08 0.02 -0.04 1.67 1.53 1u6rA1 ARG 151 HG3 -0.05 0.10 0.04 -0.04 1.67 1.71 1u6rA1 ARG 151 HD2 -0.03 -0.02 -0.18 -0.04 3.22 2.95 1u6rA1 ARG 151 HD3 -0.03 -0.04 -0.03 -0.04 3.22 3.08 1u6rA1 ALA 152 H -0.19 0.46 -0.21 -0.55 8.40 7.91 1u6rA1 ALA 152 HA -0.20 -0.01 0.53 -0.75 4.34 3.91 1u6rA1 ALA 152 HB3 -0.27 0.03 0.12 -0.04 1.41 1.25 1u6rA1 VAL 153 H -0.57 0.59 -0.08 -0.55 8.24 7.63 1u6rA1 VAL 153 HA -0.64 0.01 0.48 -0.75 4.13 3.22 1u6rA1 VAL 153 HB -0.38 0.20 0.20 -0.04 2.12 2.11 1u6rA1 VAL 153 HG13 -0.25 -0.03 -0.08 -0.04 0.97 0.57 1u6rA1 VAL 153 HG23 -0.98 0.01 0.02 -0.04 0.95 -0.03 1u6rA1 GLU 154 H -0.21 0.57 -0.12 -0.55 8.60 8.29 1u6rA1 GLU 154 HA -0.13 -0.00 0.39 -0.75 4.29 3.80 1u6rA1 GLU 154 HB2 -0.07 0.23 0.16 -0.04 2.09 2.37 1u6rA1 GLU 154 HB3 -0.10 0.08 0.18 -0.04 1.99 2.11 1u6rA1 GLU 154 HG2 -0.14 -0.08 -0.23 -0.04 2.34 1.86 1u6rA1 GLU 154 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.21 1u6rA1 LYS 155 H -0.17 0.64 -0.11 -0.55 8.42 8.22 1u6rA1 LYS 155 HA -0.13 -0.03 0.38 -0.75 4.32 3.80 1u6rA1 LYS 155 HB2 -0.10 0.05 0.13 -0.04 1.87 1.91 1u6rA1 LYS 155 HB3 -0.14 0.09 0.15 -0.04 1.79 1.85 1u6rA1 LYS 155 HG2 -0.08 0.00 -0.17 -0.04 1.46 1.17 1u6rA1 LYS 155 HG3 -0.07 -0.05 0.04 -0.04 1.46 1.33 1u6rA1 LYS 155 HD2 -0.06 -0.02 -0.01 -0.04 1.69 1.56 1u6rA1 LYS 155 HD3 -0.07 0.02 -0.01 -0.04 1.68 1.58 1u6rA1 LYS 155 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.88 1u6rA1 LYS 155 HE3 -0.04 -0.02 -0.02 -0.04 2.99 2.87 1u6rA1 LEU 156 H -0.23 0.61 -0.12 -0.55 8.37 8.07 1u6rA1 LEU 156 HA -0.11 0.01 0.40 -0.75 4.35 3.90 1u6rA1 LEU 156 HB2 -0.30 0.07 0.11 -0.04 1.64 1.48 1u6rA1 LEU 156 HB3 -0.42 0.08 0.11 -0.04 1.64 1.37 1u6rA1 LEU 156 HG -0.41 -0.06 -0.14 -0.04 1.64 0.99 1u6rA1 LEU 156 HD13 -0.08 -0.00 -0.01 -0.04 0.93 0.80 1u6rA1 LEU 156 HD23 -0.70 0.00 -0.04 -0.04 0.89 0.11 1u6rA1 SER 157 H -0.16 0.58 -0.21 -0.55 8.46 8.13 1u6rA1 SER 157 HA 0.27 0.00 0.32 -0.75 4.49 4.33 1u6rA1 SER 157 HB2 -0.09 0.09 0.12 -0.04 3.95 4.02 1u6rA1 SER 157 HB3 0.01 -0.09 -0.05 -0.04 3.93 3.77 1u6rA1 VAL 158 H -0.20 0.74 -0.08 -0.55 8.24 8.16 1u6rA1 VAL 158 HA -0.31 -0.02 0.35 -0.75 4.13 3.40 1u6rA1 VAL 158 HB -0.25 0.10 0.12 -0.04 2.12 2.05 1u6rA1 VAL 158 HG13 -0.18 -0.02 -0.12 -0.04 0.97 0.61 1u6rA1 VAL 158 HG23 -1.00 0.01 -0.04 -0.04 0.95 -0.12 1u6rA1 GLU 159 H -0.10 0.65 -0.09 -0.55 8.60 8.50 1u6rA1 GLU 159 HA -0.05 -0.01 0.39 -0.75 4.29 3.87 1u6rA1 GLU 159 HB2 -0.05 0.11 0.12 -0.04 2.09 2.24 1u6rA1 GLU 159 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.88 1u6rA1 GLU 159 HG2 -0.04 -0.07 0.02 -0.04 2.34 2.22 1u6rA1 GLU 159 HG3 -0.07 0.11 0.11 -0.04 2.34 2.46 1u6rA1 ALA 160 H -0.02 0.54 -0.27 -0.55 8.40 8.11 1u6rA1 ALA 160 HA -0.05 0.00 0.43 -0.75 4.34 3.98 1u6rA1 ALA 160 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1u6rA1 LEU 161 H -0.23 0.65 -0.08 -0.55 8.37 8.17 1u6rA1 LEU 161 HA -0.51 -0.01 0.32 -0.75 4.35 3.41 1u6rA1 LEU 161 HB2 -0.58 0.04 0.10 -0.04 1.64 1.16 1u6rA1 LEU 161 HB3 -2.09 -0.07 -0.06 -0.04 1.64 -0.63 1u6rA1 LEU 161 HG -0.41 0.19 0.06 -0.04 1.64 1.44 1u6rA1 LEU 161 HD13 -0.38 -0.04 -0.15 -0.04 0.93 0.32 1u6rA1 LEU 161 HD23 -0.96 -0.02 -0.09 -0.04 0.89 -0.23 1u6rA1 ASN 162 H -0.08 0.78 -0.09 -0.55 8.53 8.59 1u6rA1 ASN 162 HA 0.20 -0.01 0.40 -0.75 4.76 4.60 1u6rA1 ASN 162 HB2 0.00 0.11 0.11 -0.04 2.88 3.06 1u6rA1 ASN 162 HB3 0.05 -0.07 0.05 -0.04 2.79 2.78 1u6rA1 ASN 162 HD21 0.05 -0.09 -0.03 -0.04 7.03 6.92 1u6rA1 ASN 162 HD22 0.01 -0.01 -0.06 -0.04 7.74 7.64 1u6rA1 SER 163 H -0.03 0.35 -0.64 -0.55 8.46 7.59 1u6rA1 SER 163 HA 0.02 0.03 0.56 -0.75 4.49 4.35 1u6rA1 SER 163 HB2 -0.02 -0.14 0.10 -0.04 3.95 3.86 1u6rA1 SER 163 HB3 -0.02 0.11 0.11 -0.04 3.93 4.09 1u6rA1 LEU 164 H 0.03 0.43 -0.26 -0.55 8.37 8.03 1u6rA1 LEU 164 HA 0.02 -0.04 0.41 -0.75 4.35 3.99 1u6rA1 LEU 164 HB2 0.22 0.26 0.09 -0.04 1.64 2.17 1u6rA1 LEU 164 HB3 0.18 -0.17 -0.03 -0.04 1.64 1.57 1u6rA1 LEU 164 HG -0.17 0.18 0.08 -0.04 1.64 1.68 1u6rA1 LEU 164 HD13 -0.29 -0.04 -0.03 -0.04 0.93 0.53 1u6rA1 LEU 164 HD23 -0.16 -0.04 -0.13 -0.04 0.89 0.52 1u6rA1 THR 165 H 0.12 0.11 0.11 -0.55 8.28 8.06 1u6rA1 THR 165 HA 0.11 0.23 0.80 -0.75 4.39 4.77 1u6rA1 THR 165 HB 0.05 -0.12 0.11 -0.04 4.32 4.32 1u6rA1 THR 165 HG23 0.04 0.09 -0.15 -0.04 1.22 1.16 1u6rA1 GLY 166 H 0.06 0.20 0.15 -0.55 8.43 8.29 1u6rA1 GLY 166 HA2 0.03 0.09 0.37 -0.51 4.01 3.98 1u6rA1 GLY 166 HA3 0.04 0.03 0.51 -0.51 4.01 4.08 1u6rA1 GLU 167 H -0.03 0.15 0.23 -0.55 8.60 8.40 1u6rA1 GLU 167 HA -0.14 0.06 0.45 -0.75 4.29 3.90 1u6rA1 GLU 167 HB2 -0.19 -0.02 0.16 -0.04 2.09 2.00 1u6rA1 GLU 167 HB3 -0.56 0.03 0.07 -0.04 1.99 1.50 1u6rA1 GLU 167 HG2 -0.78 0.02 -0.07 -0.04 2.34 1.47 1u6rA1 GLU 167 HG3 -0.27 -0.00 0.11 -0.04 2.34 2.13 1u6rA1 PHE 168 H 0.12 0.37 -0.51 -0.55 8.34 7.77 1u6rA1 PHE 168 HA 0.23 0.13 0.62 -0.75 4.62 4.85 1u6rA1 PHE 168 HB2 0.03 0.06 0.00 -0.04 3.15 3.20 1u6rA1 PHE 168 HB3 0.15 0.03 0.06 -0.04 3.06 3.25 1u6rA1 PHE 168 HD2 -0.10 0.04 -0.03 -0.04 7.28 7.14 1u6rA1 PHE 168 HE2 -0.81 0.01 -0.05 -0.04 7.38 6.49 1u6rA1 PHE 168 HZ -0.36 0.04 0.06 -0.04 7.32 7.02 1u6rA1 LYS 169 H 0.13 0.31 -0.58 -0.55 8.42 7.73 1u6rA1 LYS 169 HA 0.24 0.37 0.50 -0.75 4.32 4.68 1u6rA1 LYS 169 HB2 0.09 -0.16 0.12 -0.04 1.87 1.87 1u6rA1 LYS 169 HB3 0.06 -0.02 0.10 -0.04 1.79 1.89 1u6rA1 LYS 169 HG2 0.05 -0.08 0.03 -0.04 1.46 1.41 1u6rA1 LYS 169 HG3 0.06 0.03 -0.15 -0.04 1.46 1.35 1u6rA1 LYS 169 HD2 0.13 0.19 0.19 -0.04 1.69 2.16 1u6rA1 LYS 169 HD3 0.08 -0.09 0.12 -0.04 1.68 1.75 1u6rA1 LYS 169 HE2 0.04 -0.11 0.04 -0.04 2.99 2.93 1u6rA1 LYS 169 HE3 0.06 0.10 0.09 -0.04 2.99 3.20 1u6rA1 GLY 170 H 0.28 0.32 0.19 -0.55 8.43 8.67 1u6rA1 GLY 170 HA2 -0.27 0.00 0.76 -0.51 4.01 3.99 1u6rA1 GLY 170 HA3 -0.77 0.07 0.24 -0.51 4.01 3.05 1u6rA1 LYS 171 H -0.96 0.53 0.31 -0.55 8.42 7.74 1u6rA1 LYS 171 HA -0.03 0.10 0.69 -0.75 4.32 4.33 1u6rA1 LYS 171 HB2 -0.16 0.06 -0.17 -0.04 1.87 1.55 1u6rA1 LYS 171 HB3 -0.31 -0.02 -0.01 -0.04 1.79 1.41 1u6rA1 LYS 171 HG2 -0.76 0.11 -0.16 -0.04 1.46 0.61 1u6rA1 LYS 171 HG3 -0.20 -0.03 0.14 -0.04 1.46 1.33 1u6rA1 LYS 171 HD2 -0.11 -0.00 0.00 -0.04 1.69 1.54 1u6rA1 LYS 171 HD3 -0.14 -0.04 -0.05 -0.04 1.68 1.41 1u6rA1 LYS 171 HE2 -0.38 -0.01 -0.01 -0.04 2.99 2.55 1u6rA1 LYS 171 HE3 -0.20 0.03 0.04 -0.04 2.99 2.82 1u6rA1 TYR 172 H 0.09 0.16 0.17 -0.55 8.29 8.17 1u6rA1 TYR 172 HA 0.16 0.20 0.87 -0.75 4.56 5.03 1u6rA1 TYR 172 HB2 0.30 0.01 0.01 -0.04 3.06 3.33 1u6rA1 TYR 172 HB3 0.03 -0.01 0.07 -0.04 2.98 3.03 1u6rA1 TYR 172 HD2 0.18 0.01 -0.24 -0.04 7.15 7.06 1u6rA1 TYR 172 HE2 0.10 0.00 -0.27 -0.04 6.85 6.64 1u6rA1 TYR 173 H -0.21 0.73 0.27 -0.55 8.29 8.53 1u6rA1 TYR 173 HA -0.19 0.16 0.83 -0.75 4.56 4.61 1u6rA1 TYR 173 HB2 -0.11 0.04 0.22 -0.04 3.06 3.18 1u6rA1 TYR 173 HB3 -0.12 -0.03 0.02 -0.04 2.98 2.80 1u6rA1 TYR 173 HD2 -0.06 0.06 -0.02 -0.04 7.15 7.09 1u6rA1 TYR 173 HE2 -0.24 -0.00 -0.07 -0.04 6.85 6.50 1u6rA1 PRO 174 HA -0.33 0.16 0.70 -0.51 4.44 4.45 1u6rA1 PRO 174 HB2 -0.07 -0.19 0.02 -0.04 2.28 2.01 1u6rA1 PRO 174 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 1u6rA1 PRO 174 HG2 -0.01 0.05 0.04 -0.04 2.03 2.07 1u6rA1 PRO 174 HG3 0.08 0.07 -0.00 -0.04 2.03 2.14 1u6rA1 PRO 174 HD2 -0.11 0.08 0.16 -0.04 3.68 3.77 1u6rA1 PRO 174 HD3 -0.23 0.26 -0.10 -0.04 3.65 3.53 1u6rA1 LEU 175 H -0.19 0.68 0.40 -0.55 8.37 8.72 1u6rA1 LEU 175 HA -0.16 0.07 0.48 -0.75 4.35 3.98 1u6rA1 LEU 175 HB2 -0.27 0.12 0.14 -0.04 1.64 1.59 1u6rA1 LEU 175 HB3 -0.17 -0.02 0.05 -0.04 1.64 1.45 1u6rA1 LEU 175 HG -0.37 0.01 -0.29 -0.04 1.64 0.94 1u6rA1 LEU 175 HD13 -0.46 0.00 -0.06 -0.04 0.93 0.37 1u6rA1 LEU 175 HD23 -0.52 -0.00 -0.02 -0.04 0.89 0.31 1u6rA1 LYS 176 H -0.10 0.09 -0.17 -0.55 8.42 7.69 1u6rA1 LYS 176 HA -0.05 0.12 0.22 -0.75 4.32 3.86 1u6rA1 LYS 176 HB2 -0.04 0.03 0.06 -0.04 1.87 1.88 1u6rA1 LYS 176 HB3 -0.08 0.02 0.02 -0.04 1.79 1.71 1u6rA1 LYS 176 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.36 1u6rA1 LYS 176 HG3 -0.04 -0.05 -0.05 -0.04 1.46 1.28 1u6rA1 LYS 176 HD2 -0.02 0.02 -0.20 -0.04 1.69 1.45 1u6rA1 LYS 176 HD3 -0.02 0.02 -0.06 -0.04 1.68 1.58 1u6rA1 LYS 176 HE2 -0.02 -0.03 -0.01 -0.04 2.99 2.90 1u6rA1 LYS 176 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1u6rA1 SER 177 H -0.05 0.14 -0.37 -0.55 8.46 7.63 1u6rA1 SER 177 HA -0.02 0.22 0.81 -0.75 4.49 4.76 1u6rA1 SER 177 HB2 -0.01 -0.02 0.12 -0.04 3.95 4.00 1u6rA1 SER 177 HB3 -0.01 -0.00 -0.07 -0.04 3.93 3.81 1u6rA1 MET 178 H -0.04 0.29 -0.29 -0.55 8.47 7.88 1u6rA1 MET 178 HA 0.01 -0.07 0.33 -0.75 4.52 4.04 1u6rA1 MET 178 HB2 -0.06 0.16 0.12 -0.04 2.15 2.33 1u6rA1 MET 178 HB3 -0.04 0.02 0.07 -0.04 2.03 2.04 1u6rA1 MET 178 HG2 -0.04 0.05 -0.13 -0.04 2.63 2.47 1u6rA1 MET 178 HG3 -0.01 -0.06 -0.06 -0.04 2.56 2.39 1u6rA1 MET 178 HE3 -0.11 0.02 -0.16 -0.04 2.10 1.81 1u6rA1 THR 179 H 0.02 0.05 0.22 -0.55 8.28 8.03 1u6rA1 THR 179 HA -0.00 0.20 0.56 -0.75 4.39 4.39 1u6rA1 THR 179 HB 0.00 -0.03 0.20 -0.04 4.32 4.45 1u6rA1 THR 179 HG23 0.02 0.06 0.12 -0.04 1.22 1.37 1u6rA1 GLU 180 H -0.01 0.19 0.18 -0.55 8.60 8.42 1u6rA1 GLU 180 HA -0.02 0.15 0.47 -0.75 4.29 4.14 1u6rA1 GLU 180 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 1u6rA1 GLU 180 HB3 -0.01 -0.05 0.15 -0.04 1.99 2.04 1u6rA1 GLU 180 HG2 -0.02 -0.02 -0.20 -0.04 2.34 2.07 1u6rA1 GLU 180 HG3 -0.02 0.04 0.04 -0.04 2.34 2.35 1u6rA1 GLN 181 H -0.01 0.08 -0.11 -0.55 8.47 7.88 1u6rA1 GLN 181 HA -0.03 0.13 0.42 -0.75 4.36 4.13 1u6rA1 GLN 181 HB2 -0.01 0.03 0.08 -0.04 2.15 2.20 1u6rA1 GLN 181 HB3 -0.01 -0.03 0.06 -0.04 2.02 2.00 1u6rA1 GLN 181 HG2 -0.02 0.03 -0.18 -0.04 2.40 2.19 1u6rA1 GLN 181 HG3 -0.03 0.01 0.02 -0.04 2.39 2.35 1u6rA1 GLN 181 HE21 -0.01 0.02 -0.02 -0.04 6.97 6.92 1u6rA1 GLN 181 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.61 1u6rA1 GLU 182 H -0.02 0.03 -0.20 -0.55 8.60 7.87 1u6rA1 GLU 182 HA -0.09 0.09 0.43 -0.75 4.29 3.96 1u6rA1 GLU 182 HB2 -0.01 0.02 0.12 -0.04 2.09 2.17 1u6rA1 GLU 182 HB3 -0.10 0.08 -0.04 -0.04 1.99 1.89 1u6rA1 GLU 182 HG2 0.09 0.08 0.03 -0.04 2.34 2.50 1u6rA1 GLU 182 HG3 0.04 -0.09 0.05 -0.04 2.34 2.31 1u6rA1 GLN 183 H -0.05 0.53 -0.28 -0.55 8.47 8.13 1u6rA1 GLN 183 HA -0.08 0.03 0.34 -0.75 4.36 3.89 1u6rA1 GLN 183 HB2 -0.05 0.12 0.02 -0.04 2.15 2.19 1u6rA1 GLN 183 HB3 -0.04 0.08 0.08 -0.04 2.02 2.09 1u6rA1 GLN 183 HG2 -0.05 -0.04 -0.15 -0.04 2.40 2.12 1u6rA1 GLN 183 HG3 -0.07 -0.01 -0.01 -0.04 2.39 2.26 1u6rA1 GLN 183 HE21 -0.02 -0.01 -0.04 -0.04 6.97 6.86 1u6rA1 GLN 183 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 1u6rA1 GLN 184 H -0.05 0.46 -0.20 -0.55 8.47 8.12 1u6rA1 GLN 184 HA -0.06 0.02 0.41 -0.75 4.36 3.98 1u6rA1 GLN 184 HB2 -0.04 0.04 0.12 -0.04 2.15 2.22 1u6rA1 GLN 184 HB3 -0.05 0.08 0.15 -0.04 2.02 2.15 1u6rA1 GLN 184 HG2 -0.04 -0.02 -0.02 -0.04 2.40 2.28 1u6rA1 GLN 184 HG3 -0.06 -0.00 -0.18 -0.04 2.39 2.11 1u6rA1 GLN 184 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.89 1u6rA1 GLN 184 HE22 -0.03 0.00 0.00 -0.04 7.69 7.62 1u6rA1 GLN 185 H -0.08 0.55 -0.17 -0.55 8.47 8.22 1u6rA1 GLN 185 HA -0.11 0.01 0.40 -0.75 4.36 3.91 1u6rA1 GLN 185 HB2 -0.08 0.01 0.10 -0.04 2.15 2.14 1u6rA1 GLN 185 HB3 -0.13 0.09 0.13 -0.04 2.02 2.07 1u6rA1 GLN 185 HG2 -0.08 -0.02 -0.04 -0.04 2.40 2.22 1u6rA1 GLN 185 HG3 -0.15 0.02 -0.19 -0.04 2.39 2.02 1u6rA1 GLN 185 HE21 -0.12 0.00 -0.02 -0.04 6.97 6.80 1u6rA1 GLN 185 HE22 -0.18 0.00 -0.02 -0.04 7.69 7.45 1u6rA1 LEU 186 H -0.13 0.60 -0.13 -0.55 8.37 8.17 1u6rA1 LEU 186 HA -0.12 0.05 0.36 -0.75 4.35 3.88 1u6rA1 LEU 186 HB2 -0.07 0.11 0.06 -0.04 1.64 1.70 1u6rA1 LEU 186 HB3 0.05 -0.09 -0.18 -0.04 1.64 1.37 1u6rA1 LEU 186 HG -0.22 0.10 0.00 -0.04 1.64 1.49 1u6rA1 LEU 186 HD13 -0.17 -0.02 -0.13 -0.04 0.93 0.57 1u6rA1 LEU 186 HD23 0.07 0.01 -0.12 -0.04 0.89 0.81 1u6rA1 ILE 187 H -0.08 0.56 -0.21 -0.55 8.25 7.97 1u6rA1 ILE 187 HA -0.03 -0.04 0.54 -0.75 4.18 3.89 1u6rA1 ILE 187 HB -0.07 0.12 0.18 -0.04 1.89 2.07 1u6rA1 ILE 187 HG12 -0.01 -0.05 -0.01 -0.04 1.49 1.37 1u6rA1 ILE 187 HG13 -0.04 0.06 0.03 -0.04 1.21 1.22 1u6rA1 ILE 187 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.70 1u6rA1 ILE 187 HD13 -0.03 -0.03 -0.11 -0.04 0.88 0.66 1u6rA1 ASP 188 H -0.15 0.63 -0.05 -0.55 8.40 8.29 1u6rA1 ASP 188 HA -0.24 -0.01 0.43 -0.75 4.63 4.06 1u6rA1 ASP 188 HB2 -0.17 0.16 0.17 -0.04 2.71 2.83 1u6rA1 ASP 188 HB3 -0.16 -0.05 0.03 -0.04 2.70 2.47 1u6rA1 ASP 189 H -0.32 0.32 -0.40 -0.55 8.40 7.46 1u6rA1 ASP 189 HA -0.40 0.12 0.65 -0.75 4.63 4.24 1u6rA1 ASP 189 HB2 -0.75 -0.01 0.05 -0.04 2.71 1.96 1u6rA1 ASP 189 HB3 -1.57 -0.01 0.08 -0.04 2.70 1.15 1u6rA1 HIS 190 H -0.35 0.41 -0.44 -0.55 8.41 7.48 1u6rA1 HIS 190 HA 0.10 -0.00 0.32 -0.75 4.63 4.29 1u6rA1 HIS 190 HB2 0.08 0.16 0.01 -0.04 3.26 3.48 1u6rA1 HIS 190 HB3 0.14 -0.07 0.14 -0.04 3.20 3.36 1u6rA1 HIS 190 HD2 -0.02 0.01 -0.18 -0.04 6.97 6.74 1u6rA1 HIS 190 HE1 0.02 -0.09 -0.02 -0.04 7.75 7.62 1u6rA1 PHE 191 H 0.17 0.61 -0.04 -0.55 8.34 8.53 1u6rA1 PHE 191 HA 0.36 0.17 0.63 -0.75 4.62 5.02 1u6rA1 PHE 191 HB2 0.03 -0.01 -0.03 -0.04 3.15 3.11 1u6rA1 PHE 191 HB3 0.22 -0.08 -0.05 -0.04 3.06 3.11 1u6rA1 PHE 191 HD2 -0.10 0.04 -0.35 -0.04 7.28 6.83 1u6rA1 PHE 191 HE2 -0.28 -0.02 -0.09 -0.04 7.38 6.95 1u6rA1 PHE 191 HZ -0.06 0.09 -0.14 -0.04 7.32 7.18 1u6rA1 LEU 192 H 0.23 0.10 -0.16 -0.55 8.37 8.00 1u6rA1 LEU 192 HA -0.00 0.09 0.43 -0.75 4.35 4.12 1u6rA1 LEU 192 HB2 0.01 -0.07 -0.21 -0.04 1.64 1.32 1u6rA1 LEU 192 HB3 0.02 -0.02 -0.11 -0.04 1.64 1.49 1u6rA1 LEU 192 HG -0.17 0.16 -0.16 -0.04 1.64 1.43 1u6rA1 LEU 192 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.71 1u6rA1 LEU 192 HD23 -0.06 -0.01 -0.12 -0.04 0.89 0.67 1u6rA1 PHE 193 H -0.58 0.20 0.15 -0.55 8.34 7.55 1u6rA1 PHE 193 HA -0.26 0.13 0.46 -0.75 4.62 4.20 1u6rA1 PHE 193 HB2 -0.53 0.01 0.06 -0.04 3.15 2.65 1u6rA1 PHE 193 HB3 -2.09 0.05 -0.03 -0.04 3.06 0.95 1u6rA1 PHE 193 HD2 -1.10 0.12 -0.19 -0.04 7.28 6.06 1u6rA1 PHE 193 HE2 -0.13 0.09 -0.09 -0.04 7.38 7.20 1u6rA1 PHE 193 HZ -0.11 0.03 0.02 -0.04 7.32 7.21 1u6rA1 ASP 194 H 0.05 0.15 0.02 -0.55 8.40 8.06 1u6rA1 ASP 194 HA 0.06 0.19 0.79 -0.75 4.63 4.91 1u6rA1 ASP 194 HB2 -0.04 0.01 -0.07 -0.04 2.71 2.56 1u6rA1 ASP 194 HB3 -0.07 -0.02 0.07 -0.04 2.70 2.64 1u6rA1 LYS 195 H -0.25 0.09 0.07 -0.55 8.42 7.78 1u6rA1 LYS 195 HA -2.42 0.10 0.39 -0.75 4.32 1.64 1u6rA1 LYS 195 HB2 -1.43 -0.03 0.08 -0.04 1.87 0.45 1u6rA1 LYS 195 HB3 -0.53 -0.04 0.05 -0.04 1.79 1.22 1u6rA1 LYS 195 HG2 -0.53 0.19 -0.13 -0.04 1.46 0.96 1u6rA1 LYS 195 HG3 -1.19 0.02 0.06 -0.04 1.46 0.30 1u6rA1 LYS 195 HD2 -0.31 -0.03 -0.02 -0.04 1.69 1.30 1u6rA1 LYS 195 HD3 -0.23 -0.04 -0.04 -0.04 1.68 1.33 1u6rA1 LYS 195 HE2 -0.12 -0.02 -0.03 -0.04 2.99 2.77 1u6rA1 LYS 195 HE3 0.01 0.16 0.04 -0.04 2.99 3.16 1u6rA1 PRO 196 HA -0.14 -0.01 0.41 -0.51 4.44 4.19 1u6rA1 PRO 196 HB2 -0.13 0.00 -0.06 -0.04 2.28 2.06 1u6rA1 PRO 196 HB3 -0.07 -0.08 0.08 -0.04 2.02 1.91 1u6rA1 PRO 196 HG2 -0.09 0.06 -0.06 -0.04 2.03 1.89 1u6rA1 PRO 196 HG3 -0.10 0.04 0.02 -0.04 2.03 1.95 1u6rA1 PRO 196 HD2 -0.74 0.10 0.14 -0.04 3.68 3.14 1u6rA1 PRO 196 HD3 -1.26 0.19 0.19 -0.04 3.65 2.73 1u6rA1 VAL 197 H -0.07 0.02 0.19 -0.55 8.24 7.83 1u6rA1 VAL 197 HA -0.08 0.27 0.83 -0.75 4.13 4.39 1u6rA1 VAL 197 HB -0.04 0.00 0.06 -0.04 2.12 2.10 1u6rA1 VAL 197 HG13 -0.07 0.05 -0.08 -0.04 0.97 0.82 1u6rA1 VAL 197 HG23 -0.03 -0.01 -0.03 -0.04 0.95 0.84 1u6rA1 SER 198 H -0.03 -0.03 0.09 -0.55 8.46 7.95 1u6rA1 SER 198 HA -0.01 0.20 0.45 -0.75 4.49 4.37 1u6rA1 SER 198 HB2 0.01 0.10 0.12 -0.04 3.95 4.14 1u6rA1 SER 198 HB3 0.00 -0.03 0.16 -0.04 3.93 4.02 1u6rA1 PRO 199 HA -0.00 0.07 0.48 -0.51 4.44 4.48 1u6rA1 PRO 199 HB2 -0.00 0.10 -0.03 -0.04 2.28 2.31 1u6rA1 PRO 199 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 1u6rA1 PRO 199 HG2 -0.00 0.00 0.05 -0.04 2.03 2.04 1u6rA1 PRO 199 HG3 -0.01 0.11 0.08 -0.04 2.03 2.16 1u6rA1 PRO 199 HD2 -0.01 0.02 0.25 -0.04 3.68 3.91 1u6rA1 PRO 199 HD3 -0.02 0.31 0.26 -0.04 3.65 4.16 1u6rA1 LEU 200 H 0.02 0.09 -0.27 -0.55 8.37 7.65 1u6rA1 LEU 200 HA 0.03 0.18 0.38 -0.75 4.35 4.18 1u6rA1 LEU 200 HB2 0.04 -0.05 -0.03 -0.04 1.64 1.55 1u6rA1 LEU 200 HB3 0.04 -0.00 -0.04 -0.04 1.64 1.61 1u6rA1 LEU 200 HG 0.03 -0.03 0.02 -0.04 1.64 1.62 1u6rA1 LEU 200 HD13 0.06 -0.00 -0.01 -0.04 0.93 0.93 1u6rA1 LEU 200 HD23 0.04 0.02 -0.04 -0.04 0.89 0.87 1u6rA1 LEU 201 H 0.02 0.12 -0.33 -0.55 8.37 7.63 1u6rA1 LEU 201 HA 0.05 0.13 0.59 -0.75 4.35 4.37 1u6rA1 LEU 201 HB2 0.01 0.06 0.07 -0.04 1.64 1.73 1u6rA1 LEU 201 HB3 0.03 0.05 -0.08 -0.04 1.64 1.60 1u6rA1 LEU 201 HG 0.04 -0.09 -0.06 -0.04 1.64 1.48 1u6rA1 LEU 201 HD13 0.03 -0.01 -0.01 -0.04 0.93 0.91 1u6rA1 LEU 201 HD23 0.06 0.03 -0.05 -0.04 0.89 0.88 1u6rA1 LEU 202 H 0.00 0.53 -0.03 -0.55 8.37 8.33 1u6rA1 LEU 202 HA 0.01 -0.03 0.21 -0.75 4.35 3.79 1u6rA1 LEU 202 HB2 -0.00 0.00 0.01 -0.04 1.64 1.61 1u6rA1 LEU 202 HB3 -0.00 0.01 -0.06 -0.04 1.64 1.54 1u6rA1 LEU 202 HG -0.04 0.01 -0.27 -0.04 1.64 1.30 1u6rA1 LEU 202 HD13 -0.04 0.02 -0.24 -0.04 0.93 0.62 1u6rA1 LEU 202 HD23 -0.07 0.05 -0.10 -0.04 0.89 0.72 1u6rA1 ALA 203 H 0.02 0.49 -0.36 -0.55 8.40 8.01 1u6rA1 ALA 203 HA 0.03 0.05 0.25 -0.75 4.34 3.92 1u6rA1 ALA 203 HB3 0.02 0.01 0.01 -0.04 1.41 1.42 1u6rA1 SER 204 H 0.05 0.37 -0.57 -0.55 8.46 7.77 1u6rA1 SER 204 HA 0.08 0.09 0.55 -0.75 4.49 4.46 1u6rA1 SER 204 HB2 0.12 -0.03 0.10 -0.04 3.95 4.09 1u6rA1 SER 204 HB3 0.08 0.00 0.05 -0.04 3.93 4.02 1u6rA1 GLY 205 H 0.07 0.41 -0.25 -0.55 8.43 8.11 1u6rA1 GLY 205 HA2 0.09 -0.02 0.30 -0.51 4.01 3.87 1u6rA1 GLY 205 HA3 0.12 0.23 0.68 -0.51 4.01 4.53 1u6rA1 MET 206 H 0.10 0.13 -0.20 -0.55 8.47 7.95 1u6rA1 MET 206 HA 0.14 0.41 -0.02 -0.75 4.52 4.29 1u6rA1 MET 206 HB2 0.13 0.08 -0.09 -0.04 2.15 2.23 1u6rA1 MET 206 HB3 0.10 -0.06 -0.16 -0.04 2.03 1.87 1u6rA1 MET 206 HG2 0.08 -0.08 -0.07 -0.04 2.63 2.52 1u6rA1 MET 206 HG3 0.08 0.12 -0.11 -0.04 2.56 2.61 1u6rA1 MET 206 HE3 0.14 0.03 -0.22 -0.04 2.10 2.01 1u6rA1 ALA 207 H 0.10 0.01 -0.42 -0.55 8.40 7.55 1u6rA1 ALA 207 HA 0.34 0.24 0.57 -0.75 4.34 4.73 1u6rA1 ALA 207 HB3 0.00 -0.03 -0.00 -0.04 1.41 1.34 1u6rA1 ARG 208 H 0.15 0.36 -0.34 -0.55 8.46 8.08 1u6rA1 ARG 208 HA 0.12 -0.07 0.40 -0.75 4.34 4.04 1u6rA1 ARG 208 HB2 0.11 0.17 0.02 -0.04 1.90 2.16 1u6rA1 ARG 208 HB3 0.09 -0.09 -0.02 -0.04 1.80 1.74 1u6rA1 ARG 208 HG2 0.08 -0.11 0.06 -0.04 1.67 1.66 1u6rA1 ARG 208 HG3 0.10 0.03 0.09 -0.04 1.67 1.85 1u6rA1 ARG 208 HD2 0.08 -0.12 0.01 -0.04 3.22 3.16 1u6rA1 ARG 208 HD3 0.10 -0.07 0.06 -0.04 3.22 3.26 1u6rA1 ASP 209 H 0.11 0.08 0.18 -0.55 8.40 8.22 1u6rA1 ASP 209 HA 0.08 -0.01 0.33 -0.75 4.63 4.28 1u6rA1 ASP 209 HB2 0.05 0.27 0.01 -0.04 2.71 3.00 1u6rA1 ASP 209 HB3 0.03 -0.10 0.15 -0.04 2.70 2.73 1u6rA1 TRP 210 H 0.33 0.30 -0.39 -0.55 7.97 7.66 1u6rA1 TRP 210 HA 0.04 0.04 0.25 -0.75 4.62 4.19 1u6rA1 TRP 210 HB2 0.04 0.30 0.11 -0.04 3.23 3.64 1u6rA1 TRP 210 HB3 0.02 -0.07 0.04 -0.04 3.23 3.18 1u6rA1 TRP 210 HD1 -0.00 0.01 -0.20 -0.04 7.22 6.98 1u6rA1 TRP 210 HE1 -0.05 -0.05 -0.05 -0.04 10.20 10.01 1u6rA1 TRP 210 HE3 0.07 0.13 -0.00 -0.04 7.59 7.74 1u6rA1 TRP 210 HZ2 0.12 -0.03 -0.45 -0.04 7.44 7.03 1u6rA1 TRP 210 HZ3 0.09 0.10 -0.01 -0.04 7.13 7.27 1u6rA1 TRP 210 HH2 0.29 -0.07 -0.14 -0.04 7.19 7.23 1u6rA1 PRO 211 HA -1.34 0.10 0.28 -0.51 4.44 2.96 1u6rA1 PRO 211 HB2 -0.37 -0.08 0.10 -0.04 2.28 1.89 1u6rA1 PRO 211 HB3 -0.24 0.03 0.03 -0.04 2.02 1.80 1u6rA1 PRO 211 HG2 -0.11 -0.07 -0.08 -0.04 2.03 1.74 1u6rA1 PRO 211 HG3 -0.02 0.08 -0.03 -0.04 2.03 2.01 1u6rA1 PRO 211 HD2 -0.00 0.07 0.20 -0.04 3.68 3.90 1u6rA1 PRO 211 HD3 0.10 0.11 0.30 -0.04 3.65 4.13 1u6rA1 ASP 212 H -0.11 0.73 0.15 -0.55 8.40 8.62 1u6rA1 ASP 212 HA -0.09 -0.11 0.31 -0.75 4.63 3.99 1u6rA1 ASP 212 HB2 -0.03 0.12 0.17 -0.04 2.71 2.92 1u6rA1 ASP 212 HB3 -0.04 0.03 0.09 -0.04 2.70 2.74 1u6rA1 ALA 213 H -0.07 0.04 0.21 -0.55 8.40 8.04 1u6rA1 ALA 213 HA -0.02 -0.06 0.32 -0.75 4.34 3.83 1u6rA1 ALA 213 HB3 -0.06 0.05 -0.09 -0.04 1.41 1.27 1u6rA1 ARG 214 H -0.21 0.41 -0.25 -0.55 8.46 7.86 1u6rA1 ARG 214 HA 0.01 0.40 0.90 -0.75 4.34 4.90 1u6rA1 ARG 214 HB2 -0.62 0.00 0.05 -0.04 1.90 1.29 1u6rA1 ARG 214 HB3 -0.17 -0.07 -0.03 -0.04 1.80 1.48 1u6rA1 ARG 214 HG2 -1.46 -0.13 -0.10 -0.04 1.67 -0.06 1u6rA1 ARG 214 HG3 -0.21 0.17 -0.12 -0.04 1.67 1.47 1u6rA1 ARG 214 HD2 -0.22 -0.01 -0.45 -0.04 3.22 2.50 1u6rA1 ARG 214 HD3 -0.59 -0.15 -0.47 -0.04 3.22 1.97 1u6rA1 GLY 215 H 0.30 0.50 0.34 -0.55 8.43 9.02 1u6rA1 GLY 215 HA2 -0.15 0.04 0.58 -0.51 4.01 3.97 1u6rA1 GLY 215 HA3 -0.15 -0.01 0.35 -0.51 4.01 3.69 1u6rA1 ILE 216 H -0.15 0.56 0.29 -0.55 8.25 8.40 1u6rA1 ILE 216 HA 0.52 0.26 1.16 -0.75 4.18 5.37 1u6rA1 ILE 216 HB 0.14 -0.04 0.14 -0.04 1.89 2.08 1u6rA1 ILE 216 HG12 0.16 0.09 -0.01 -0.04 1.49 1.69 1u6rA1 ILE 216 HG13 -0.08 -0.16 -0.43 -0.04 1.21 0.49 1u6rA1 ILE 216 HG23 0.44 0.01 -0.17 -0.04 0.93 1.16 1u6rA1 ILE 216 HD13 -0.27 -0.02 -0.01 -0.04 0.88 0.54 1u6rA1 TRP 217 H 0.59 0.81 0.45 -0.55 7.97 9.28 1u6rA1 TRP 217 HA 0.25 0.29 1.05 -0.75 4.62 5.47 1u6rA1 TRP 217 HB2 0.37 -0.07 -0.07 -0.04 3.23 3.42 1u6rA1 TRP 217 HB3 0.19 -0.02 0.11 -0.04 3.23 3.48 1u6rA1 TRP 217 HD1 0.14 -0.09 -0.36 -0.04 7.22 6.86 1u6rA1 TRP 217 HE1 0.06 0.08 -0.44 -0.04 10.20 9.86 1u6rA1 TRP 217 HE3 0.08 -0.12 -0.37 -0.04 7.59 7.14 1u6rA1 TRP 217 HZ2 0.13 0.22 -0.11 -0.04 7.44 7.64 1u6rA1 TRP 217 HZ3 0.51 -0.06 -0.26 -0.04 7.13 7.28 1u6rA1 TRP 217 HH2 0.37 0.00 -0.14 -0.04 7.19 7.38 1u6rA1 HIS 218 H -0.79 0.49 0.35 -0.55 8.41 7.91 1u6rA1 HIS 218 HA -0.27 0.22 0.70 -0.75 4.63 4.52 1u6rA1 HIS 218 HB2 -0.19 -0.01 0.18 -0.04 3.26 3.20 1u6rA1 HIS 218 HB3 -0.22 0.01 -0.00 -0.04 3.20 2.95 1u6rA1 HIS 218 HD2 0.16 -0.02 -0.14 -0.04 6.97 6.92 1u6rA1 HIS 218 HE1 0.05 -0.02 -0.09 -0.04 7.75 7.65 1u6rA1 ASN 219 H -0.11 0.39 0.31 -0.55 8.53 8.57 1u6rA1 ASN 219 HA -0.48 0.19 0.69 -0.75 4.76 4.40 1u6rA1 ASN 219 HB2 0.04 0.19 0.13 -0.04 2.88 3.19 1u6rA1 ASN 219 HB3 0.26 0.02 0.05 -0.04 2.79 3.07 1u6rA1 ASN 219 HD21 0.00 -0.11 -0.01 -0.04 7.03 6.87 1u6rA1 ASN 219 HD22 -0.13 0.56 0.17 -0.04 7.74 8.30 1u6rA1 ASP 220 H -0.03 0.72 0.31 -0.55 8.40 8.85 1u6rA1 ASP 220 HA 0.07 0.07 0.32 -0.75 4.63 4.34 1u6rA1 ASP 220 HB2 0.01 -0.00 0.11 -0.04 2.71 2.79 1u6rA1 ASP 220 HB3 0.02 -0.02 0.03 -0.04 2.70 2.69 1u6rA1 ASN 221 H 0.02 0.13 -0.11 -0.55 8.53 8.03 1u6rA1 ASN 221 HA 0.02 0.10 0.47 -0.75 4.76 4.60 1u6rA1 ASN 221 HB2 -0.01 -0.02 0.04 -0.04 2.88 2.85 1u6rA1 ASN 221 HB3 0.01 0.03 0.07 -0.04 2.79 2.85 1u6rA1 ASN 221 HD21 -0.06 -0.05 0.04 -0.04 7.03 6.92 1u6rA1 ASN 221 HD22 -0.08 0.01 0.06 -0.04 7.74 7.69 1u6rA1 LYS 222 H 0.13 0.43 -0.57 -0.55 8.42 7.86 1u6rA1 LYS 222 HA 0.25 0.03 0.28 -0.75 4.32 4.12 1u6rA1 LYS 222 HB2 0.03 0.13 -0.06 -0.04 1.87 1.94 1u6rA1 LYS 222 HB3 0.07 -0.01 0.17 -0.04 1.79 1.99 1u6rA1 LYS 222 HG2 -0.13 -0.01 -0.02 -0.04 1.46 1.26 1u6rA1 LYS 222 HG3 0.05 0.15 -0.18 -0.04 1.46 1.44 1u6rA1 LYS 222 HD2 -0.10 -0.01 -0.05 -0.04 1.69 1.49 1u6rA1 LYS 222 HD3 -0.31 -0.01 -0.02 -0.04 1.68 1.30 1u6rA1 LYS 222 HE2 -0.09 -0.01 -0.05 -0.04 2.99 2.80 1u6rA1 LYS 222 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.93 1u6rA1 SER 223 H 0.14 -0.07 -0.08 -0.55 8.46 7.90 1u6rA1 SER 223 HA 0.15 0.41 0.98 -0.75 4.49 5.28 1u6rA1 SER 223 HB2 0.08 -0.02 0.16 -0.04 3.95 4.13 1u6rA1 SER 223 HB3 0.06 0.09 -0.09 -0.04 3.93 3.95 1u6rA1 PHE 224 H 0.19 0.04 0.12 -0.55 8.34 8.15 1u6rA1 PHE 224 HA 0.12 0.33 1.00 -0.75 4.62 5.32 1u6rA1 PHE 224 HB2 0.16 -0.00 -0.18 -0.04 3.15 3.09 1u6rA1 PHE 224 HB3 0.32 -0.08 0.09 -0.04 3.06 3.35 1u6rA1 PHE 224 HD2 0.50 0.01 -0.07 -0.04 7.28 7.67 1u6rA1 PHE 224 HE2 -0.04 0.00 -0.10 -0.04 7.38 7.19 1u6rA1 PHE 224 HZ -0.18 -0.04 -0.22 -0.04 7.32 6.85 1u6rA1 LEU 225 H -0.41 0.74 0.41 -0.55 8.37 8.56 1u6rA1 LEU 225 HA -0.06 0.22 1.04 -0.75 4.35 4.80 1u6rA1 LEU 225 HB2 -0.74 -0.01 -0.14 -0.04 1.64 0.72 1u6rA1 LEU 225 HB3 -0.37 -0.00 0.09 -0.04 1.64 1.32 1u6rA1 LEU 225 HG -0.38 -0.06 -0.26 -0.04 1.64 0.90 1u6rA1 LEU 225 HD13 -0.16 0.07 0.01 -0.04 0.93 0.81 1u6rA1 LEU 225 HD23 -0.28 0.01 -0.08 -0.04 0.89 0.49 1u6rA1 VAL 226 H 0.30 0.81 0.42 -0.55 8.24 9.21 1u6rA1 VAL 226 HA -0.08 0.37 1.15 -0.75 4.13 4.81 1u6rA1 VAL 226 HB 0.27 -0.07 0.10 -0.04 2.12 2.38 1u6rA1 VAL 226 HG13 0.05 -0.01 -0.17 -0.04 0.97 0.80 1u6rA1 VAL 226 HG23 -0.17 -0.02 -0.22 -0.04 0.95 0.50 1u6rA1 TRP 227 H 0.12 0.56 0.38 -0.55 7.97 8.49 1u6rA1 TRP 227 HA 0.28 0.23 1.07 -0.75 4.62 5.45 1u6rA1 TRP 227 HB2 -0.11 -0.10 0.20 -0.04 3.23 3.18 1u6rA1 TRP 227 HB3 -0.43 -0.01 0.01 -0.04 3.23 2.76 1u6rA1 TRP 227 HD1 0.26 0.03 -0.21 -0.04 7.22 7.25 1u6rA1 TRP 227 HE1 0.22 0.31 -0.05 -0.04 10.20 10.64 1u6rA1 TRP 227 HE3 -0.25 -0.12 -0.03 -0.04 7.59 7.16 1u6rA1 TRP 227 HZ2 0.22 0.12 -0.38 -0.04 7.44 7.36 1u6rA1 TRP 227 HZ3 0.01 -0.07 -0.05 -0.04 7.13 6.98 1u6rA1 TRP 227 HH2 0.14 0.00 -0.10 -0.04 7.19 7.18 1u6rA1 VAL 228 H 0.42 0.72 0.38 -0.55 8.24 9.21 1u6rA1 VAL 228 HA 0.16 0.26 1.00 -0.75 4.13 4.79 1u6rA1 VAL 228 HB 0.33 -0.12 0.15 -0.04 2.12 2.44 1u6rA1 VAL 228 HG13 0.05 0.04 -0.05 -0.04 0.97 0.96 1u6rA1 VAL 228 HG23 0.20 -0.00 -0.18 -0.04 0.95 0.93 1u6rA1 ASN 229 H 0.10 0.77 0.35 -0.55 8.53 9.20 1u6rA1 ASN 229 HA 0.10 0.01 0.25 -0.75 4.76 4.37 1u6rA1 ASN 229 HB2 0.01 0.21 -0.21 -0.04 2.88 2.85 1u6rA1 ASN 229 HB3 0.01 0.01 0.13 -0.04 2.79 2.90 1u6rA1 ASN 229 HD21 -0.10 -0.01 0.12 -0.04 7.03 6.99 1u6rA1 ASN 229 HD22 -0.03 0.54 0.10 -0.04 7.74 8.31 1u6rA1 GLU 230 H 0.00 0.03 -0.35 -0.55 8.60 7.74 1u6rA1 GLU 230 HA 0.24 0.20 0.64 -0.75 4.29 4.62 1u6rA1 GLU 230 HB2 -0.89 0.05 -0.07 -0.04 2.09 1.14 1u6rA1 GLU 230 HB3 -0.10 -0.13 0.08 -0.04 1.99 1.80 1u6rA1 GLU 230 HG2 0.15 0.06 -0.05 -0.04 2.34 2.47 1u6rA1 GLU 230 HG3 -0.38 0.05 -0.05 -0.04 2.34 1.91 1u6rA1 GLU 231 H 0.08 0.08 0.05 -0.55 8.60 8.26 1u6rA1 GLU 231 HA 0.10 0.12 0.39 -0.75 4.29 4.14 1u6rA1 GLU 231 HB2 0.09 -0.01 0.07 -0.04 2.09 2.20 1u6rA1 GLU 231 HB3 0.06 -0.04 -0.10 -0.04 1.99 1.87 1u6rA1 GLU 231 HG2 0.07 0.00 0.01 -0.04 2.34 2.39 1u6rA1 GLU 231 HG3 0.09 0.01 -0.00 -0.04 2.34 2.39 1u6rA1 ASP 232 H 0.06 0.11 -0.17 -0.55 8.40 7.84 1u6rA1 ASP 232 HA -0.04 0.13 0.60 -0.75 4.63 4.56 1u6rA1 ASP 232 HB2 -0.00 0.06 -0.02 -0.04 2.71 2.70 1u6rA1 ASP 232 HB3 -0.05 0.07 0.09 -0.04 2.70 2.77 1u6rA1 HIS 233 H -0.17 0.11 0.20 -0.55 8.41 8.01 1u6rA1 HIS 233 HA 0.02 0.07 0.41 -0.75 4.63 4.37 1u6rA1 HIS 233 HB2 0.05 0.11 0.29 -0.04 3.26 3.68 1u6rA1 HIS 233 HB3 0.02 0.04 0.06 -0.04 3.20 3.27 1u6rA1 HIS 233 HD2 0.02 0.05 -0.01 -0.04 6.97 6.98 1u6rA1 HIS 233 HE1 0.14 0.27 -0.04 -0.04 7.75 8.07 1u6rA1 LEU 234 H 0.08 0.48 0.13 -0.55 8.37 8.52 1u6rA1 LEU 234 HA 0.10 0.41 1.04 -0.75 4.35 5.15 1u6rA1 LEU 234 HB2 0.00 -0.11 0.00 -0.04 1.64 1.49 1u6rA1 LEU 234 HB3 0.01 0.05 -0.07 -0.04 1.64 1.58 1u6rA1 LEU 234 HG 0.20 -0.09 -0.34 -0.04 1.64 1.37 1u6rA1 LEU 234 HD13 0.31 -0.01 -0.14 -0.04 0.93 1.05 1u6rA1 LEU 234 HD23 0.11 0.05 -0.04 -0.04 0.89 0.98 1u6rA1 ARG 235 H 0.06 0.60 0.36 -0.55 8.46 8.94 1u6rA1 ARG 235 HA -0.08 0.26 0.93 -0.75 4.34 4.70 1u6rA1 ARG 235 HB2 0.04 -0.10 0.07 -0.04 1.90 1.87 1u6rA1 ARG 235 HB3 -0.14 -0.08 0.18 -0.04 1.80 1.71 1u6rA1 ARG 235 HG2 -0.30 0.06 -0.07 -0.04 1.67 1.31 1u6rA1 ARG 235 HG3 -0.11 0.06 0.05 -0.04 1.67 1.63 1u6rA1 ARG 235 HD2 0.06 -0.10 -0.02 -0.04 3.22 3.11 1u6rA1 ARG 235 HD3 -0.82 0.03 -0.07 -0.04 3.22 2.32 1u6rA1 VAL 236 H -0.12 0.68 0.29 -0.55 8.24 8.54 1u6rA1 VAL 236 HA -0.28 0.29 1.06 -0.75 4.13 4.45 1u6rA1 VAL 236 HB -0.16 -0.05 0.06 -0.04 2.12 1.93 1u6rA1 VAL 236 HG13 -0.31 0.00 -0.13 -0.04 0.97 0.49 1u6rA1 VAL 236 HG23 -0.17 -0.02 -0.22 -0.04 0.95 0.50 1u6rA1 ILE 237 H -0.38 0.71 0.42 -0.55 8.25 8.45 1u6rA1 ILE 237 HA 0.02 0.32 1.21 -0.75 4.18 4.98 1u6rA1 ILE 237 HB -0.29 -0.04 0.07 -0.04 1.89 1.59 1u6rA1 ILE 237 HG12 -0.36 0.02 -0.13 -0.04 1.49 0.98 1u6rA1 ILE 237 HG13 -0.26 0.01 -0.45 -0.04 1.21 0.47 1u6rA1 ILE 237 HG23 -0.10 0.01 -0.21 -0.04 0.93 0.59 1u6rA1 ILE 237 HD13 -0.78 0.03 -0.22 -0.04 0.88 -0.14 1u6rA1 SER 238 H 0.20 0.70 0.44 -0.55 8.46 9.25 1u6rA1 SER 238 HA 0.30 0.28 1.07 -0.75 4.49 5.38 1u6rA1 SER 238 HB2 0.58 -0.09 0.10 -0.04 3.95 4.50 1u6rA1 SER 238 HB3 0.31 -0.08 0.24 -0.04 3.93 4.35 1u6rA1 MET 239 H 0.14 0.59 0.27 -0.55 8.47 8.93 1u6rA1 MET 239 HA 0.06 0.17 0.85 -0.75 4.52 4.84 1u6rA1 MET 239 HB2 0.03 0.05 0.14 -0.04 2.15 2.33 1u6rA1 MET 239 HB3 0.04 -0.06 -0.30 -0.04 2.03 1.68 1u6rA1 MET 239 HG2 0.13 0.01 -0.26 -0.04 2.63 2.47 1u6rA1 MET 239 HG3 0.16 0.03 -0.13 -0.04 2.56 2.57 1u6rA1 MET 239 HE3 -0.08 0.02 -0.31 -0.04 2.10 1.69 1u6rA1 GLU 240 H 0.04 0.60 0.39 -0.55 8.60 9.08 1u6rA1 GLU 240 HA 0.05 0.12 0.35 -0.75 4.29 4.06 1u6rA1 GLU 240 HB2 0.03 -0.04 0.23 -0.04 2.09 2.28 1u6rA1 GLU 240 HB3 0.05 0.12 0.07 -0.04 1.99 2.19 1u6rA1 GLU 240 HG2 0.04 -0.09 -0.14 -0.04 2.34 2.11 1u6rA1 GLU 240 HG3 0.03 0.29 -0.26 -0.04 2.34 2.36 1u6rA1 LYS 241 H 0.03 0.12 0.21 -0.55 8.42 8.21 1u6rA1 LYS 241 HA 0.02 0.17 0.80 -0.75 4.32 4.55 1u6rA1 LYS 241 HB2 0.01 -0.06 0.14 -0.04 1.87 1.92 1u6rA1 LYS 241 HB3 0.01 0.06 0.17 -0.04 1.79 1.99 1u6rA1 LYS 241 HG2 0.02 -0.04 0.11 -0.04 1.46 1.51 1u6rA1 LYS 241 HG3 0.01 -0.01 0.09 -0.04 1.46 1.51 1u6rA1 LYS 241 HD2 0.02 0.02 0.11 -0.04 1.69 1.81 1u6rA1 LYS 241 HD3 0.03 0.03 0.09 -0.04 1.68 1.79 1u6rA1 LYS 241 HE2 0.04 0.03 -0.00 -0.04 2.99 3.02 1u6rA1 LYS 241 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 1u6rA1 GLY 242 H 0.02 0.57 -0.00 -0.55 8.43 8.47 1u6rA1 GLY 242 HA2 0.01 0.18 0.31 -0.51 4.01 3.99 1u6rA1 GLY 242 HA3 0.01 0.02 0.61 -0.51 4.01 4.14 1u6rA1 GLY 243 H 0.02 0.13 0.06 -0.55 8.43 8.09 1u6rA1 GLY 243 HA2 0.03 0.19 0.57 -0.51 4.01 4.29 1u6rA1 GLY 243 HA3 0.04 0.16 0.15 -0.51 4.01 3.85 1u6rA1 ASN 244 H 0.03 0.22 -0.17 -0.55 8.53 8.06 1u6rA1 ASN 244 HA 0.03 0.15 0.82 -0.75 4.76 5.01 1u6rA1 ASN 244 HB2 0.02 0.10 0.13 -0.04 2.88 3.09 1u6rA1 ASN 244 HB3 0.03 0.03 0.20 -0.04 2.79 3.00 1u6rA1 ASN 244 HD21 0.03 -0.01 0.04 -0.04 7.03 7.04 1u6rA1 ASN 244 HD22 0.02 0.08 0.06 -0.04 7.74 7.86 1u6rA1 MET 245 H 0.03 0.59 -0.01 -0.55 8.47 8.53 1u6rA1 MET 245 HA 0.04 0.06 0.34 -0.75 4.52 4.21 1u6rA1 MET 245 HB2 0.01 0.06 0.03 -0.04 2.15 2.21 1u6rA1 MET 245 HB3 0.01 0.06 0.14 -0.04 2.03 2.20 1u6rA1 MET 245 HG2 -0.04 0.03 -0.05 -0.04 2.63 2.53 1u6rA1 MET 245 HG3 -0.01 -0.05 -0.19 -0.04 2.56 2.26 1u6rA1 MET 245 HE3 -0.03 0.01 -0.02 -0.04 2.10 2.02 1u6rA1 LYS 246 H 0.05 0.35 -0.39 -0.55 8.42 7.88 1u6rA1 LYS 246 HA 0.14 0.11 0.33 -0.75 4.32 4.14 1u6rA1 LYS 246 HB2 0.06 0.03 -0.27 -0.04 1.87 1.65 1u6rA1 LYS 246 HB3 0.06 -0.07 -0.10 -0.04 1.79 1.64 1u6rA1 LYS 246 HG2 0.10 -0.03 -0.26 -0.04 1.46 1.23 1u6rA1 LYS 246 HG3 0.12 0.11 -0.06 -0.04 1.46 1.59 1u6rA1 LYS 246 HD2 0.06 -0.05 -0.08 -0.04 1.69 1.57 1u6rA1 LYS 246 HD3 0.06 -0.03 -0.08 -0.04 1.68 1.58 1u6rA1 LYS 246 HE2 0.08 -0.02 -0.07 -0.04 2.99 2.94 1u6rA1 LYS 246 HE3 0.09 0.10 -0.04 -0.04 2.99 3.10 1u6rA1 GLU 247 H 0.06 0.15 -0.29 -0.55 8.60 7.98 1u6rA1 GLU 247 HA 0.04 0.04 0.45 -0.75 4.29 4.06 1u6rA1 GLU 247 HB2 0.04 0.10 0.10 -0.04 2.09 2.29 1u6rA1 GLU 247 HB3 0.03 0.05 -0.07 -0.04 1.99 1.96 1u6rA1 GLU 247 HG2 0.03 -0.06 -0.01 -0.04 2.34 2.26 1u6rA1 GLU 247 HG3 0.02 0.05 0.02 -0.04 2.34 2.39 1u6rA1 VAL 248 H 0.08 0.41 -0.20 -0.55 8.24 7.97 1u6rA1 VAL 248 HA 0.10 0.07 0.33 -0.75 4.13 3.88 1u6rA1 VAL 248 HB 0.08 0.03 0.02 -0.04 2.12 2.20 1u6rA1 VAL 248 HG13 0.09 -0.02 -0.37 -0.04 0.97 0.62 1u6rA1 VAL 248 HG23 0.05 0.06 -0.17 -0.04 0.95 0.86 1u6rA1 PHE 249 H 0.22 0.66 -0.20 -0.55 8.34 8.47 1u6rA1 PHE 249 HA 0.08 0.03 0.44 -0.75 4.62 4.42 1u6rA1 PHE 249 HB2 0.00 0.04 0.06 -0.04 3.15 3.21 1u6rA1 PHE 249 HB3 0.05 0.09 0.07 -0.04 3.06 3.23 1u6rA1 PHE 249 HD2 -0.02 0.06 -0.03 -0.04 7.28 7.25 1u6rA1 PHE 249 HE2 0.07 -0.01 -0.11 -0.04 7.38 7.29 1u6rA1 PHE 249 HZ 0.12 -0.05 -0.19 -0.04 7.32 7.16 1u6rA1 ARG 250 H 0.09 0.56 -0.17 -0.55 8.46 8.39 1u6rA1 ARG 250 HA -0.42 -0.06 0.51 -0.75 4.34 3.62 1u6rA1 ARG 250 HB2 -0.07 0.06 0.10 -0.04 1.90 1.95 1u6rA1 ARG 250 HB3 -0.06 0.11 0.21 -0.04 1.80 2.02 1u6rA1 ARG 250 HG2 -0.35 -0.04 -0.25 -0.04 1.67 0.99 1u6rA1 ARG 250 HG3 -0.60 -0.05 -0.01 -0.04 1.67 0.96 1u6rA1 ARG 250 HD2 -0.08 -0.02 -0.04 -0.04 3.22 3.03 1u6rA1 ARG 250 HD3 -0.03 -0.01 -0.03 -0.04 3.22 3.11 1u6rA1 ARG 251 H 0.00 0.69 -0.08 -0.55 8.46 8.52 1u6rA1 ARG 251 HA 0.04 -0.05 0.35 -0.75 4.34 3.93 1u6rA1 ARG 251 HB2 -0.00 0.02 0.12 -0.04 1.90 1.99 1u6rA1 ARG 251 HB3 0.11 0.15 0.14 -0.04 1.80 2.16 1u6rA1 ARG 251 HG2 0.05 0.01 -0.15 -0.04 1.67 1.53 1u6rA1 ARG 251 HG3 -0.17 -0.10 0.02 -0.04 1.67 1.37 1u6rA1 ARG 251 HD2 -0.10 -0.05 -0.13 -0.04 3.22 2.90 1u6rA1 ARG 251 HD3 -0.13 -0.05 -0.03 -0.04 3.22 2.98 1u6rA1 PHE 252 H 0.21 0.53 -0.22 -0.55 8.34 8.31 1u6rA1 PHE 252 HA 0.29 0.02 0.40 -0.75 4.62 4.58 1u6rA1 PHE 252 HB2 0.13 0.09 0.16 -0.04 3.15 3.50 1u6rA1 PHE 252 HB3 -0.06 0.09 0.20 -0.04 3.06 3.25 1u6rA1 PHE 252 HD2 -0.04 0.02 -0.10 -0.04 7.28 7.12 1u6rA1 PHE 252 HE2 0.04 0.04 -0.15 -0.04 7.38 7.27 1u6rA1 PHE 252 HZ -0.00 0.05 -0.19 -0.04 7.32 7.14 1u6rA1 CYS 253 H -0.12 0.62 -0.09 -0.55 8.50 8.36 1u6rA1 CYS 253 HA -0.22 -0.01 0.43 -0.75 4.58 4.03 1u6rA1 CYS 253 HB2 -0.19 0.06 0.23 -0.04 2.97 3.03 1u6rA1 CYS 253 HB3 -0.05 0.08 0.16 -0.04 2.97 3.11 1u6rA1 VAL 254 H -0.18 0.66 -0.04 -0.55 8.24 8.12 1u6rA1 VAL 254 HA -0.15 0.00 0.47 -0.75 4.13 3.70 1u6rA1 VAL 254 HB -0.04 0.08 0.12 -0.04 2.12 2.24 1u6rA1 VAL 254 HG13 -0.13 -0.01 -0.12 -0.04 0.97 0.67 1u6rA1 VAL 254 HG23 -0.15 0.03 0.03 -0.04 0.95 0.82 1u6rA1 GLY 255 H -0.42 0.67 -0.07 -0.55 8.43 8.06 1u6rA1 GLY 255 HA2 -1.28 0.00 0.41 -0.51 4.01 2.63 1u6rA1 GLY 255 HA3 -1.23 0.11 0.29 -0.51 4.01 2.67 1u6rA1 LEU 256 H -0.30 0.62 -0.14 -0.55 8.37 8.00 1u6rA1 LEU 256 HA -0.12 0.00 0.41 -0.75 4.35 3.89 1u6rA1 LEU 256 HB2 -0.54 0.20 0.13 -0.04 1.64 1.39 1u6rA1 LEU 256 HB3 -0.30 0.02 0.13 -0.04 1.64 1.46 1u6rA1 LEU 256 HG -0.08 -0.07 -0.08 -0.04 1.64 1.37 1u6rA1 LEU 256 HD13 -0.28 -0.01 -0.04 -0.04 0.93 0.56 1u6rA1 LEU 256 HD23 -0.51 -0.00 -0.06 -0.04 0.89 0.27 1u6rA1 GLN 257 H -0.21 0.60 -0.18 -0.55 8.47 8.14 1u6rA1 GLN 257 HA -0.13 -0.02 0.50 -0.75 4.36 3.95 1u6rA1 GLN 257 HB2 -0.14 0.13 0.17 -0.04 2.15 2.27 1u6rA1 GLN 257 HB3 -0.11 -0.07 0.05 -0.04 2.02 1.85 1u6rA1 GLN 257 HG2 -0.06 -0.09 0.02 -0.04 2.40 2.23 1u6rA1 GLN 257 HG3 -0.09 0.20 0.12 -0.04 2.39 2.58 1u6rA1 GLN 257 HE21 -0.02 -0.08 -0.02 -0.04 6.97 6.80 1u6rA1 GLN 257 HE22 -0.05 0.08 -0.00 -0.04 7.69 7.67 1u6rA1 LYS 258 H -0.31 0.51 -0.19 -0.55 8.42 7.88 1u6rA1 LYS 258 HA -0.22 -0.00 0.47 -0.75 4.32 3.82 1u6rA1 LYS 258 HB2 -0.47 0.14 0.20 -0.04 1.87 1.69 1u6rA1 LYS 258 HB3 -0.30 -0.01 -0.03 -0.04 1.79 1.41 1u6rA1 LYS 258 HG2 -0.20 -0.05 0.03 -0.04 1.46 1.20 1u6rA1 LYS 258 HG3 -0.31 0.11 0.06 -0.04 1.46 1.28 1u6rA1 LYS 258 HD2 -0.84 -0.01 -0.06 -0.04 1.69 0.75 1u6rA1 LYS 258 HD3 -0.29 -0.00 -0.00 -0.04 1.68 1.35 1u6rA1 LYS 258 HE2 -0.14 -0.01 -0.03 -0.04 2.99 2.77 1u6rA1 LYS 258 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 1u6rA1 ILE 259 H -0.31 0.55 -0.12 -0.55 8.25 7.82 1u6rA1 ILE 259 HA -0.46 0.05 0.40 -0.75 4.18 3.42 1u6rA1 ILE 259 HB -0.23 0.12 0.14 -0.04 1.89 1.88 1u6rA1 ILE 259 HG12 -0.37 -0.02 -0.06 -0.04 1.49 1.01 1u6rA1 ILE 259 HG13 -0.30 0.07 0.02 -0.04 1.21 0.96 1u6rA1 ILE 259 HG23 -0.78 -0.02 -0.16 -0.04 0.93 -0.07 1u6rA1 ILE 259 HD13 -0.10 -0.02 -0.12 -0.04 0.88 0.60 1u6rA1 GLU 260 H -0.35 0.60 -0.11 -0.55 8.60 8.20 1u6rA1 GLU 260 HA -1.03 -0.04 0.38 -0.75 4.29 2.84 1u6rA1 GLU 260 HB2 -0.44 -0.02 0.11 -0.04 2.09 1.70 1u6rA1 GLU 260 HB3 -0.24 0.10 0.23 -0.04 1.99 2.04 1u6rA1 GLU 260 HG2 -0.20 0.05 -0.18 -0.04 2.34 1.97 1u6rA1 GLU 260 HG3 -0.32 -0.11 -0.11 -0.04 2.34 1.77 1u6rA1 GLU 261 H -0.24 0.59 -0.22 -0.55 8.60 8.18 1u6rA1 GLU 261 HA -0.14 -0.03 0.41 -0.75 4.29 3.79 1u6rA1 GLU 261 HB2 -0.14 0.14 0.14 -0.04 2.09 2.18 1u6rA1 GLU 261 HB3 -0.10 -0.05 0.05 -0.04 1.99 1.85 1u6rA1 GLU 261 HG2 -0.14 0.24 0.10 -0.04 2.34 2.50 1u6rA1 GLU 261 HG3 -0.10 -0.05 0.02 -0.04 2.34 2.17 1u6rA1 ILE 262 H -0.21 0.43 -0.24 -0.55 8.25 7.69 1u6rA1 ILE 262 HA -0.04 0.02 0.49 -0.75 4.18 3.90 1u6rA1 ILE 262 HB -0.16 0.12 0.17 -0.04 1.89 1.98 1u6rA1 ILE 262 HG12 -0.07 -0.05 0.02 -0.04 1.49 1.35 1u6rA1 ILE 262 HG13 -0.13 0.03 0.07 -0.04 1.21 1.14 1u6rA1 ILE 262 HG23 0.05 -0.02 -0.08 -0.04 0.93 0.84 1u6rA1 ILE 262 HD13 -0.15 -0.01 -0.04 -0.04 0.88 0.64 1u6rA1 PHE 263 H -0.09 0.56 -0.07 -0.55 8.34 8.18 1u6rA1 PHE 263 HA -0.04 0.03 0.35 -0.75 4.62 4.21 1u6rA1 PHE 263 HB2 -0.33 0.01 0.12 -0.04 3.15 2.91 1u6rA1 PHE 263 HB3 -0.09 0.32 -0.07 -0.04 3.06 3.18 1u6rA1 PHE 263 HD2 -0.04 -0.08 -0.14 -0.04 7.28 6.98 1u6rA1 PHE 263 HE2 0.08 0.02 -0.17 -0.04 7.38 7.26 1u6rA1 PHE 263 HZ -0.03 -0.04 -0.10 -0.04 7.32 7.10 1u6rA1 LYS 264 H -0.05 0.67 -0.16 -0.55 8.42 8.33 1u6rA1 LYS 264 HA -0.02 -0.05 0.32 -0.75 4.32 3.82 1u6rA1 LYS 264 HB2 -0.10 0.06 0.11 -0.04 1.87 1.89 1u6rA1 LYS 264 HB3 -0.07 0.10 0.12 -0.04 1.79 1.89 1u6rA1 LYS 264 HG2 -0.05 0.02 -0.08 -0.04 1.46 1.31 1u6rA1 LYS 264 HG3 -0.05 -0.05 0.03 -0.04 1.46 1.35 1u6rA1 LYS 264 HD2 -0.08 -0.04 -0.02 -0.04 1.69 1.50 1u6rA1 LYS 264 HD3 -0.07 0.03 -0.02 -0.04 1.68 1.57 1u6rA1 LYS 264 HE2 -0.05 0.02 -0.04 -0.04 2.99 2.88 1u6rA1 LYS 264 HE3 -0.05 -0.03 -0.02 -0.04 2.99 2.85 1u6rA1 LYS 265 H -0.02 0.53 -0.20 -0.55 8.42 8.17 1u6rA1 LYS 265 HA -0.03 -0.01 0.40 -0.75 4.32 3.93 1u6rA1 LYS 265 HB2 -0.03 -0.00 0.14 -0.04 1.87 1.94 1u6rA1 LYS 265 HB3 -0.01 0.14 0.15 -0.04 1.79 2.03 1u6rA1 LYS 265 HG2 -0.01 0.01 -0.10 -0.04 1.46 1.31 1u6rA1 LYS 265 HG3 -0.02 -0.04 0.08 -0.04 1.46 1.45 1u6rA1 LYS 265 HD2 -0.03 -0.03 0.02 -0.04 1.69 1.61 1u6rA1 LYS 265 HD3 -0.02 0.01 0.00 -0.04 1.68 1.62 1u6rA1 LYS 265 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1u6rA1 LYS 265 HE3 -0.02 -0.04 -0.00 -0.04 2.99 2.89 1u6rA1 ALA 266 H 0.04 0.39 -0.32 -0.55 8.40 7.96 1u6rA1 ALA 266 HA 0.02 0.04 0.52 -0.75 4.34 4.17 1u6rA1 ALA 266 HB3 0.09 0.00 0.08 -0.04 1.41 1.54 1u6rA1 GLY 267 H -0.03 0.41 -0.48 -0.55 8.43 7.78 1u6rA1 GLY 267 HA2 -0.11 -0.00 0.29 -0.51 4.01 3.68 1u6rA1 GLY 267 HA3 -0.21 0.04 0.58 -0.51 4.01 3.91 1u6rA1 HIS 268 H 0.02 0.54 -0.11 -0.55 8.41 8.32 1u6rA1 HIS 268 HA -0.02 0.18 0.77 -0.75 4.63 4.81 1u6rA1 HIS 268 HB2 -0.11 -0.05 0.03 -0.04 3.26 3.09 1u6rA1 HIS 268 HB3 -0.03 -0.04 0.05 -0.04 3.20 3.14 1u6rA1 HIS 268 HD2 -0.03 0.03 -0.22 -0.04 6.97 6.71 1u6rA1 HIS 268 HE1 -0.32 -0.10 0.01 -0.04 7.75 7.30 1u6rA1 PRO 269 HA 0.03 0.03 0.27 -0.51 4.44 4.26 1u6rA1 PRO 269 HB2 0.08 0.11 0.01 -0.04 2.28 2.44 1u6rA1 PRO 269 HB3 0.00 -0.00 0.06 -0.04 2.02 2.04 1u6rA1 PRO 269 HG2 0.09 -0.01 -0.07 -0.04 2.03 2.00 1u6rA1 PRO 269 HG3 0.03 0.03 -0.01 -0.04 2.03 2.04 1u6rA1 PRO 269 HD2 -0.00 0.16 -0.08 -0.04 3.68 3.71 1u6rA1 PRO 269 HD3 -0.02 0.12 -0.20 -0.04 3.65 3.50 1u6rA1 PHE 270 H -0.02 0.07 0.15 -0.55 8.34 7.98 1u6rA1 PHE 270 HA 0.24 0.23 0.67 -0.75 4.62 5.00 1u6rA1 PHE 270 HB2 0.30 -0.06 0.07 -0.04 3.15 3.42 1u6rA1 PHE 270 HB3 0.33 0.06 0.02 -0.04 3.06 3.42 1u6rA1 PHE 270 HD2 0.16 0.03 -0.03 -0.04 7.28 7.40 1u6rA1 PHE 270 HE2 -0.02 0.03 -0.08 -0.04 7.38 7.26 1u6rA1 PHE 270 HZ -0.26 0.02 -0.06 -0.04 7.32 6.97 1u6rA1 MET 271 H 0.35 0.54 0.25 -0.55 8.47 9.06 1u6rA1 MET 271 HA 0.24 0.06 0.50 -0.75 4.52 4.56 1u6rA1 MET 271 HB2 0.18 0.04 0.13 -0.04 2.15 2.47 1u6rA1 MET 271 HB3 0.14 -0.06 -0.06 -0.04 2.03 2.01 1u6rA1 MET 271 HG2 0.15 -0.01 -0.03 -0.04 2.63 2.70 1u6rA1 MET 271 HG3 0.20 0.04 -0.37 -0.04 2.56 2.39 1u6rA1 MET 271 HE3 0.17 -0.00 -0.10 -0.04 2.10 2.13 1u6rA1 TRP 272 H 0.26 0.27 0.23 -0.55 7.97 8.19 1u6rA1 TRP 272 HA -0.08 0.29 0.73 -0.75 4.62 4.80 1u6rA1 TRP 272 HB2 -0.06 0.05 -0.44 -0.04 3.23 2.74 1u6rA1 TRP 272 HB3 -0.02 0.01 -0.08 -0.04 3.23 3.10 1u6rA1 TRP 272 HD1 -1.74 0.02 -0.21 -0.04 7.22 5.25 1u6rA1 TRP 272 HE1 -0.28 -0.05 -0.06 -0.04 10.20 9.77 1u6rA1 TRP 272 HE3 -0.03 0.01 -0.36 -0.04 7.59 7.17 1u6rA1 TRP 272 HZ2 -0.03 0.00 -0.02 -0.04 7.44 7.35 1u6rA1 TRP 272 HZ3 -0.02 -0.01 -0.10 -0.04 7.13 6.96 1u6rA1 TRP 272 HH2 -0.01 0.02 -0.05 -0.04 7.19 7.10 1u6rA1 ASN 273 H -0.91 0.62 0.24 -0.55 8.53 7.94 1u6rA1 ASN 273 HA -0.44 0.17 0.33 -0.75 4.76 4.07 1u6rA1 ASN 273 HB2 -0.19 -0.03 0.22 -0.04 2.88 2.84 1u6rA1 ASN 273 HB3 -0.13 0.13 0.07 -0.04 2.79 2.82 1u6rA1 ASN 273 HD21 -0.15 0.04 -0.07 -0.04 7.03 6.82 1u6rA1 ASN 273 HD22 -0.10 0.03 -0.11 -0.04 7.74 7.52 1u6rA1 GLU 274 H -0.37 0.20 0.16 -0.55 8.60 8.04 1u6rA1 GLU 274 HA -0.65 0.14 0.40 -0.75 4.29 3.43 1u6rA1 GLU 274 HB2 -0.03 -0.02 0.16 -0.04 2.09 2.16 1u6rA1 GLU 274 HB3 -0.04 0.00 -0.02 -0.04 1.99 1.89 1u6rA1 GLU 274 HG2 0.06 0.05 0.18 -0.04 2.34 2.59 1u6rA1 GLU 274 HG3 0.26 -0.02 0.08 -0.04 2.34 2.62 1u6rA1 HIS 275 H -0.17 -0.05 -0.27 -0.55 8.41 7.38 1u6rA1 HIS 275 HA -0.02 0.30 0.79 -0.75 4.63 4.95 1u6rA1 HIS 275 HB2 -0.08 0.02 0.05 -0.04 3.26 3.22 1u6rA1 HIS 275 HB3 -0.12 -0.16 0.08 -0.04 3.20 2.96 1u6rA1 HIS 275 HD2 -0.04 -0.11 -0.10 -0.04 6.97 6.68 1u6rA1 HIS 275 HE1 -0.11 0.27 -0.05 -0.04 7.75 7.82 1u6rA1 LEU 276 H -0.33 -0.01 -0.05 -0.55 8.37 7.43 1u6rA1 LEU 276 HA -0.55 0.25 0.64 -0.75 4.35 3.94 1u6rA1 LEU 276 HB2 -0.42 -0.01 -0.09 -0.04 1.64 1.07 1u6rA1 LEU 276 HB3 -0.53 -0.01 0.01 -0.04 1.64 1.07 1u6rA1 LEU 276 HG -0.22 -0.07 -0.12 -0.04 1.64 1.20 1u6rA1 LEU 276 HD13 -0.64 -0.01 -0.08 -0.04 0.93 0.16 1u6rA1 LEU 276 HD23 -0.45 0.05 -0.17 -0.04 0.89 0.28 1u6rA1 GLY 277 H -0.60 0.25 -0.22 -0.55 8.43 7.32 1u6rA1 GLY 277 HA2 -0.88 0.06 0.31 -0.51 4.01 2.99 1u6rA1 GLY 277 HA3 -0.48 0.10 0.65 -0.51 4.01 3.76 1u6rA1 TYR 278 H -0.04 0.58 0.31 -0.55 8.29 8.58 1u6rA1 TYR 278 HA 0.12 0.16 0.72 -0.75 4.56 4.81 1u6rA1 TYR 278 HB2 0.00 0.08 0.03 -0.04 3.06 3.13 1u6rA1 TYR 278 HB3 0.01 0.01 -0.02 -0.04 2.98 2.95 1u6rA1 TYR 278 HD2 0.22 0.18 0.07 -0.04 7.15 7.57 1u6rA1 TYR 278 HE2 0.25 -0.07 -0.04 -0.04 6.85 6.95 1u6rA1 VAL 279 H 0.12 0.45 0.13 -0.55 8.24 8.39 1u6rA1 VAL 279 HA -0.16 0.10 0.43 -0.75 4.13 3.75 1u6rA1 VAL 279 HB 0.06 -0.07 -0.03 -0.04 2.12 2.04 1u6rA1 VAL 279 HG13 0.09 -0.03 -0.25 -0.04 0.97 0.73 1u6rA1 VAL 279 HG23 -0.10 0.01 -0.18 -0.04 0.95 0.64 1u6rA1 LEU 280 H -0.04 0.27 0.04 -0.55 8.37 8.10 1u6rA1 LEU 280 HA -0.02 0.10 0.60 -0.75 4.35 4.28 1u6rA1 LEU 280 HB2 -0.01 0.10 -0.23 -0.04 1.64 1.45 1u6rA1 LEU 280 HB3 -0.01 -0.15 -0.01 -0.04 1.64 1.44 1u6rA1 LEU 280 HG -0.01 0.03 -0.78 -0.04 1.64 0.84 1u6rA1 LEU 280 HD13 -0.03 0.10 -0.12 -0.04 0.93 0.83 1u6rA1 LEU 280 HD23 -0.05 0.02 -0.37 -0.04 0.89 0.45 1u6rA1 THR 281 H -0.01 0.17 0.08 -0.55 8.28 7.98 1u6rA1 THR 281 HA -0.00 0.08 0.35 -0.75 4.39 4.06 1u6rA1 THR 281 HB 0.02 -0.02 0.16 -0.04 4.32 4.45 1u6rA1 THR 281 HG23 0.03 0.06 0.01 -0.04 1.22 1.28 1u6rA1 CYS 282 H 0.05 0.08 -0.12 -0.55 8.50 7.96 1u6rA1 CYS 282 HA 0.10 0.29 0.77 -0.75 4.58 4.99 1u6rA1 CYS 282 HB2 0.06 0.05 0.04 -0.04 2.97 3.07 1u6rA1 CYS 282 HB3 0.05 -0.02 0.08 -0.04 2.97 3.04 1u6rA1 PRO 283 HA 0.10 0.08 0.33 -0.51 4.44 4.43 1u6rA1 PRO 283 HB2 0.14 0.05 -0.08 -0.04 2.28 2.35 1u6rA1 PRO 283 HB3 0.25 0.06 0.00 -0.04 2.02 2.29 1u6rA1 PRO 283 HG2 0.33 0.05 -0.06 -0.04 2.03 2.31 1u6rA1 PRO 283 HG3 0.36 0.02 -0.05 -0.04 2.03 2.31 1u6rA1 PRO 283 HD2 0.15 0.12 0.24 -0.04 3.68 4.15 1u6rA1 PRO 283 HD3 0.18 0.28 0.31 -0.04 3.65 4.38 1u6rA1 SER 284 H 0.07 0.04 -0.35 -0.55 8.46 7.67 1u6rA1 SER 284 HA -0.01 0.15 0.40 -0.75 4.49 4.28 1u6rA1 SER 284 HB2 -0.01 0.11 0.04 -0.04 3.95 4.04 1u6rA1 SER 284 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.90 1u6rA1 ASN 285 H 0.05 0.43 -0.41 -0.55 8.53 8.05 1u6rA1 ASN 285 HA 0.02 0.22 0.63 -0.75 4.76 4.87 1u6rA1 ASN 285 HB2 0.01 0.01 -0.01 -0.04 2.88 2.84 1u6rA1 ASN 285 HB3 -0.00 -0.02 0.11 -0.04 2.79 2.83 1u6rA1 ASN 285 HD21 0.03 -0.00 -0.07 -0.04 7.03 6.95 1u6rA1 ASN 285 HD22 0.03 -0.11 -0.03 -0.04 7.74 7.59 1u6rA1 LEU 286 H -0.07 0.27 -0.35 -0.55 8.37 7.67 1u6rA1 LEU 286 HA -0.20 0.15 0.36 -0.75 4.35 3.92 1u6rA1 LEU 286 HB2 -0.43 0.07 0.02 -0.04 1.64 1.27 1u6rA1 LEU 286 HB3 -0.48 0.07 0.12 -0.04 1.64 1.31 1u6rA1 LEU 286 HG -0.16 -0.04 -0.03 -0.04 1.64 1.37 1u6rA1 LEU 286 HD13 -0.46 0.01 -0.00 -0.04 0.93 0.44 1u6rA1 LEU 286 HD23 -0.44 0.00 -0.03 -0.04 0.89 0.38 1u6rA1 GLY 287 H -0.43 0.56 0.23 -0.55 8.43 8.24 1u6rA1 GLY 287 HA2 -1.25 -0.05 0.35 -0.51 4.01 2.56 1u6rA1 GLY 287 HA3 -0.66 0.17 0.62 -0.51 4.01 3.64 1u6rA1 THR 288 H -0.07 0.59 0.33 -0.55 8.28 8.58 1u6rA1 THR 288 HA 0.28 0.06 0.93 -0.75 4.39 4.90 1u6rA1 THR 288 HB 0.16 -0.09 0.13 -0.04 4.32 4.48 1u6rA1 THR 288 HG23 0.25 0.01 -0.05 -0.04 1.22 1.39 1u6rA1 GLY 289 H -0.03 0.34 -0.18 -0.55 8.43 8.01 1u6rA1 GLY 289 HA2 -0.01 0.17 0.33 -0.51 4.01 3.98 1u6rA1 GLY 289 HA3 -0.01 -0.07 0.45 -0.51 4.01 3.87 1u6rA1 LEU 290 H 0.03 0.02 -0.31 -0.55 8.37 7.56 1u6rA1 LEU 290 HA 0.01 0.41 0.59 -0.75 4.35 4.61 1u6rA1 LEU 290 HB2 0.09 0.07 -0.02 -0.04 1.64 1.74 1u6rA1 LEU 290 HB3 0.03 -0.05 0.07 -0.04 1.64 1.66 1u6rA1 LEU 290 HG -0.14 0.13 -0.06 -0.04 1.64 1.53 1u6rA1 LEU 290 HD13 0.07 -0.04 -0.00 -0.04 0.93 0.91 1u6rA1 LEU 290 HD23 -0.08 -0.03 -0.24 -0.04 0.89 0.50 1u6rA1 ARG 291 H -0.05 0.58 0.28 -0.55 8.46 8.72 1u6rA1 ARG 291 HA -0.03 0.23 0.80 -0.75 4.34 4.58 1u6rA1 ARG 291 HB2 -0.01 0.04 -0.08 -0.04 1.90 1.81 1u6rA1 ARG 291 HB3 -0.03 -0.09 0.13 -0.04 1.80 1.77 1u6rA1 ARG 291 HG2 -0.01 -0.05 -0.25 -0.04 1.67 1.31 1u6rA1 ARG 291 HG3 -0.01 0.16 -0.01 -0.04 1.67 1.78 1u6rA1 ARG 291 HD2 0.02 0.03 -0.15 -0.04 3.22 3.08 1u6rA1 ARG 291 HD3 0.01 -0.00 -0.11 -0.04 3.22 3.08 1u6rA1 GLY 292 H -0.06 0.20 0.11 -0.55 8.43 8.13 1u6rA1 GLY 292 HA2 -0.10 0.27 1.16 -0.51 4.01 4.82 1u6rA1 GLY 292 HA3 -0.11 -0.07 0.43 -0.51 4.01 3.75 1u6rA1 GLY 293 H -0.05 0.81 0.46 -0.55 8.43 9.10 1u6rA1 GLY 293 HA2 -0.01 0.16 0.96 -0.51 4.01 4.62 1u6rA1 GLY 293 HA3 -0.01 0.03 0.25 -0.51 4.01 3.77 1u6rA1 VAL 294 H 0.04 0.56 0.42 -0.55 8.24 8.71 1u6rA1 VAL 294 HA -0.01 0.27 1.08 -0.75 4.13 4.71 1u6rA1 VAL 294 HB 0.06 0.09 0.07 -0.04 2.12 2.30 1u6rA1 VAL 294 HG13 0.02 -0.03 -0.11 -0.04 0.97 0.80 1u6rA1 VAL 294 HG23 0.07 -0.01 -0.03 -0.04 0.95 0.95 1u6rA1 HIS 295 H 0.04 0.39 0.26 -0.55 8.41 8.55 1u6rA1 HIS 295 HA 0.06 0.29 0.78 -0.75 4.63 5.01 1u6rA1 HIS 295 HB2 0.02 -0.06 0.16 -0.04 3.26 3.33 1u6rA1 HIS 295 HB3 0.02 -0.03 -0.04 -0.04 3.20 3.11 1u6rA1 HIS 295 HD2 0.03 0.06 -0.09 -0.04 6.97 6.92 1u6rA1 HIS 295 HE1 -0.08 0.05 -0.01 -0.04 7.75 7.66 1u6rA1 VAL 296 H 0.19 0.58 0.21 -0.55 8.24 8.66 1u6rA1 VAL 296 HA 0.14 0.32 1.07 -0.75 4.13 4.90 1u6rA1 VAL 296 HB 0.12 -0.04 -0.24 -0.04 2.12 1.92 1u6rA1 VAL 296 HG13 0.15 0.04 0.00 -0.04 0.97 1.12 1u6rA1 VAL 296 HG23 0.13 -0.00 -0.28 -0.04 0.95 0.75 1u6rA1 LYS 297 H 0.15 0.70 0.30 -0.55 8.42 9.03 1u6rA1 LYS 297 HA 0.13 0.15 0.57 -0.75 4.32 4.41 1u6rA1 LYS 297 HB2 0.11 0.12 0.29 -0.04 1.87 2.35 1u6rA1 LYS 297 HB3 0.09 -0.09 0.05 -0.04 1.79 1.81 1u6rA1 LYS 297 HG2 0.03 -0.11 -0.11 -0.04 1.46 1.23 1u6rA1 LYS 297 HG3 0.05 0.01 -0.03 -0.04 1.46 1.44 1u6rA1 LYS 297 HD2 0.00 0.13 0.04 -0.04 1.69 1.82 1u6rA1 LYS 297 HD3 0.00 -0.03 0.03 -0.04 1.68 1.64 1u6rA1 LYS 297 HE2 -0.01 -0.08 0.01 -0.04 2.99 2.87 1u6rA1 LYS 297 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1u6rA1 LEU 298 H 0.16 0.59 0.20 -0.55 8.37 8.78 1u6rA1 LEU 298 HA 0.02 0.12 0.81 -0.75 4.35 4.55 1u6rA1 LEU 298 HB2 -0.02 0.17 0.11 -0.04 1.64 1.85 1u6rA1 LEU 298 HB3 -0.27 -0.20 0.18 -0.04 1.64 1.31 1u6rA1 LEU 298 HG -0.07 -0.05 -0.01 -0.04 1.64 1.47 1u6rA1 LEU 298 HD13 0.04 0.04 -0.32 -0.04 0.93 0.65 1u6rA1 LEU 298 HD23 0.04 0.02 -0.08 -0.04 0.89 0.83 1u6rA1 ALA 299 H 0.02 0.20 -0.08 -0.55 8.40 8.00 1u6rA1 ALA 299 HA -0.05 0.12 0.33 -0.75 4.34 3.99 1u6rA1 ALA 299 HB3 -0.20 0.01 0.07 -0.04 1.41 1.25 1u6rA1 HIS 300 H -0.06 0.02 -0.12 -0.55 8.41 7.71 1u6rA1 HIS 300 HA -0.02 0.23 0.62 -0.75 4.63 4.70 1u6rA1 HIS 300 HB2 -0.03 -0.07 0.04 -0.04 3.26 3.17 1u6rA1 HIS 300 HB3 -0.01 0.08 -0.09 -0.04 3.20 3.14 1u6rA1 HIS 300 HD2 0.02 -0.01 -0.01 -0.04 6.97 6.93 1u6rA1 HIS 300 HE1 0.01 0.01 -0.03 -0.04 7.75 7.70 1u6rA1 LEU 301 H -0.05 -0.01 -0.11 -0.55 8.37 7.65 1u6rA1 LEU 301 HA -0.10 0.06 0.25 -0.75 4.35 3.81 1u6rA1 LEU 301 HB2 -0.11 -0.04 0.06 -0.04 1.64 1.51 1u6rA1 LEU 301 HB3 -0.22 0.02 0.04 -0.04 1.64 1.44 1u6rA1 LEU 301 HG -0.06 0.03 -0.13 -0.04 1.64 1.44 1u6rA1 LEU 301 HD13 -0.15 -0.01 -0.03 -0.04 0.93 0.70 1u6rA1 LEU 301 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 1u6rA1 SER 302 H -0.39 0.50 -0.23 -0.55 8.46 7.79 1u6rA1 SER 302 HA -1.74 -0.02 0.47 -0.75 4.49 2.45 1u6rA1 SER 302 HB2 -0.42 -0.03 0.09 -0.04 3.95 3.56 1u6rA1 SER 302 HB3 -0.13 0.13 0.05 -0.04 3.93 3.94 1u6rA1 LYS 303 H -0.11 0.24 -0.43 -0.55 8.42 7.57 1u6rA1 LYS 303 HA -0.01 0.08 0.63 -0.75 4.32 4.28 1u6rA1 LYS 303 HB2 0.03 0.06 0.25 -0.04 1.87 2.16 1u6rA1 LYS 303 HB3 0.02 -0.07 0.19 -0.04 1.79 1.89 1u6rA1 LYS 303 HG2 0.01 -0.04 0.00 -0.04 1.46 1.40 1u6rA1 LYS 303 HG3 -0.02 -0.04 -0.05 -0.04 1.46 1.32 1u6rA1 LYS 303 HD2 -0.01 0.11 0.13 -0.04 1.69 1.87 1u6rA1 LYS 303 HD3 0.01 -0.08 0.06 -0.04 1.68 1.63 1u6rA1 LYS 303 HE2 0.01 -0.03 0.03 -0.04 2.99 2.95 1u6rA1 LYS 303 HE3 -0.01 0.05 0.08 -0.04 2.99 3.08 1u6rA1 HIS 304 H 0.03 0.40 -0.47 -0.55 8.41 7.82 1u6rA1 HIS 304 HA 0.00 0.19 0.87 -0.75 4.63 4.94 1u6rA1 HIS 304 HB2 -0.03 0.09 -0.09 -0.04 3.26 3.19 1u6rA1 HIS 304 HB3 0.00 0.10 0.09 -0.04 3.20 3.35 1u6rA1 HIS 304 HD2 -0.01 0.07 0.02 -0.04 6.97 7.00 1u6rA1 HIS 304 HE1 0.02 0.05 0.02 -0.04 7.75 7.79 1u6rA1 PRO 305 HA -0.05 0.10 0.40 -0.51 4.44 4.39 1u6rA1 PRO 305 HB2 -0.20 0.00 0.05 -0.04 2.28 2.10 1u6rA1 PRO 305 HB3 -0.10 0.04 0.10 -0.04 2.02 2.02 1u6rA1 PRO 305 HG2 -0.27 0.04 0.10 -0.04 2.03 1.86 1u6rA1 PRO 305 HG3 -0.15 0.07 0.09 -0.04 2.03 2.00 1u6rA1 PRO 305 HD2 -1.36 0.08 0.21 -0.04 3.68 2.57 1u6rA1 PRO 305 HD3 -0.29 0.24 0.22 -0.04 3.65 3.78 1u6rA1 LYS 306 H 0.14 0.14 -0.21 -0.55 8.42 7.94 1u6rA1 LYS 306 HA 0.08 0.17 0.72 -0.75 4.32 4.54 1u6rA1 LYS 306 HB2 0.32 0.04 0.05 -0.04 1.87 2.24 1u6rA1 LYS 306 HB3 0.11 -0.03 0.15 -0.04 1.79 1.99 1u6rA1 LYS 306 HG2 0.05 0.04 -0.07 -0.04 1.46 1.44 1u6rA1 LYS 306 HG3 0.09 -0.00 -0.02 -0.04 1.46 1.48 1u6rA1 LYS 306 HD2 0.10 0.03 0.01 -0.04 1.69 1.78 1u6rA1 LYS 306 HD3 0.05 0.00 -0.01 -0.04 1.68 1.69 1u6rA1 LYS 306 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 1u6rA1 LYS 306 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.96 1u6rA1 PHE 307 H 0.29 0.54 -0.33 -0.55 8.34 8.28 1u6rA1 PHE 307 HA 0.00 0.02 0.31 -0.75 4.62 4.20 1u6rA1 PHE 307 HB2 0.03 0.25 0.22 -0.04 3.15 3.60 1u6rA1 PHE 307 HB3 -0.01 -0.01 0.19 -0.04 3.06 3.19 1u6rA1 PHE 307 HD2 -0.10 -0.01 0.01 -0.04 7.28 7.14 1u6rA1 PHE 307 HE2 -0.36 -0.02 -0.07 -0.04 7.38 6.89 1u6rA1 PHE 307 HZ -0.65 -0.00 -0.08 -0.04 7.32 6.54 1u6rA1 GLU 308 H 0.03 0.21 -0.04 -0.55 8.60 8.26 1u6rA1 GLU 308 HA -0.34 0.09 0.42 -0.75 4.29 3.70 1u6rA1 GLU 308 HB2 -0.03 0.01 0.06 -0.04 2.09 2.09 1u6rA1 GLU 308 HB3 -0.07 0.03 0.05 -0.04 1.99 1.96 1u6rA1 GLU 308 HG2 0.01 -0.00 0.08 -0.04 2.34 2.39 1u6rA1 GLU 308 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 1u6rA1 GLU 309 H -0.01 0.09 -0.38 -0.55 8.60 7.76 1u6rA1 GLU 309 HA -0.02 0.08 0.49 -0.75 4.29 4.08 1u6rA1 GLU 309 HB2 0.01 -0.02 0.08 -0.04 2.09 2.12 1u6rA1 GLU 309 HB3 0.03 0.11 0.09 -0.04 1.99 2.18 1u6rA1 GLU 309 HG2 0.01 0.02 -0.14 -0.04 2.34 2.19 1u6rA1 GLU 309 HG3 0.00 -0.00 0.04 -0.04 2.34 2.34 1u6rA1 ILE 310 H -0.02 0.49 -0.13 -0.55 8.25 8.05 1u6rA1 ILE 310 HA -0.01 0.06 0.46 -0.75 4.18 3.93 1u6rA1 ILE 310 HB 0.01 0.12 0.13 -0.04 1.89 2.10 1u6rA1 ILE 310 HG12 0.05 0.23 0.06 -0.04 1.49 1.79 1u6rA1 ILE 310 HG13 0.03 -0.07 -0.06 -0.04 1.21 1.07 1u6rA1 ILE 310 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 1u6rA1 ILE 310 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.81 1u6rA1 LEU 311 H -0.18 0.43 -0.12 -0.55 8.37 7.94 1u6rA1 LEU 311 HA -0.10 -0.00 0.39 -0.75 4.35 3.89 1u6rA1 LEU 311 HB2 -0.22 0.12 0.13 -0.04 1.64 1.62 1u6rA1 LEU 311 HB3 -0.15 0.13 -0.15 -0.04 1.64 1.43 1u6rA1 LEU 311 HG -0.56 0.12 0.03 -0.04 1.64 1.19 1u6rA1 LEU 311 HD13 -0.61 -0.03 -0.11 -0.04 0.93 0.14 1u6rA1 LEU 311 HD23 -0.14 -0.02 -0.15 -0.04 0.89 0.54 1u6rA1 THR 312 H -0.08 0.41 -0.16 -0.55 8.28 7.91 1u6rA1 THR 312 HA -0.03 0.05 0.45 -0.75 4.39 4.11 1u6rA1 THR 312 HB -0.02 0.12 0.18 -0.04 4.32 4.56 1u6rA1 THR 312 HG23 -0.00 -0.02 -0.02 -0.04 1.22 1.14 1u6rA1 ARG 313 H -0.03 0.45 -0.21 -0.55 8.46 8.13 1u6rA1 ARG 313 HA -0.01 -0.02 0.44 -0.75 4.34 3.99 1u6rA1 ARG 313 HB2 -0.01 0.05 0.13 -0.04 1.90 2.03 1u6rA1 ARG 313 HB3 -0.01 0.08 -0.12 -0.04 1.80 1.71 1u6rA1 ARG 313 HG2 -0.01 0.10 0.10 -0.04 1.67 1.83 1u6rA1 ARG 313 HG3 -0.00 -0.06 -0.04 -0.04 1.67 1.52 1u6rA1 ARG 313 HD2 -0.00 -0.08 0.00 -0.04 3.22 3.10 1u6rA1 ARG 313 HD3 0.00 -0.06 -0.01 -0.04 3.22 3.11 1u6rA1 LEU 314 H -0.03 0.49 -0.18 -0.55 8.37 8.11 1u6rA1 LEU 314 HA -0.01 0.05 0.66 -0.75 4.35 4.29 1u6rA1 LEU 314 HB2 -0.03 0.05 0.11 -0.04 1.64 1.74 1u6rA1 LEU 314 HB3 -0.02 -0.08 0.14 -0.04 1.64 1.64 1u6rA1 LEU 314 HG -0.02 0.12 0.04 -0.04 1.64 1.74 1u6rA1 LEU 314 HD13 -0.02 -0.06 -0.01 -0.04 0.93 0.81 1u6rA1 LEU 314 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.84 1u6rA1 ARG 315 H -0.02 0.36 -0.44 -0.55 8.46 7.81 1u6rA1 ARG 315 HA -0.01 0.09 0.35 -0.75 4.34 4.02 1u6rA1 ARG 315 HB2 -0.01 0.12 0.26 -0.04 1.90 2.23 1u6rA1 ARG 315 HB3 -0.00 -0.15 0.25 -0.04 1.80 1.86 1u6rA1 ARG 315 HG2 0.00 0.12 0.02 -0.04 1.67 1.77 1u6rA1 ARG 315 HG3 -0.00 0.00 -0.31 -0.04 1.67 1.32 1u6rA1 ARG 315 HD2 0.01 -0.02 -0.01 -0.04 3.22 3.16 1u6rA1 ARG 315 HD3 0.00 -0.08 0.01 -0.04 3.22 3.11 1u6rA1 LEU 316 H -0.03 0.64 0.05 -0.55 8.37 8.49 1u6rA1 LEU 316 HA -0.01 0.16 0.99 -0.75 4.35 4.73 1u6rA1 LEU 316 HB2 -0.05 -0.09 -0.02 -0.04 1.64 1.44 1u6rA1 LEU 316 HB3 -0.02 0.02 0.06 -0.04 1.64 1.66 1u6rA1 LEU 316 HG -0.02 0.02 -0.38 -0.04 1.64 1.22 1u6rA1 LEU 316 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.72 1u6rA1 LEU 316 HD23 -0.02 0.04 -0.34 -0.04 0.89 0.53 1u6rA1 GLN 317 H -0.00 0.67 0.35 -0.55 8.47 8.93 1u6rA1 GLN 317 HA -0.02 0.12 0.80 -0.75 4.36 4.50 1u6rA1 GLN 317 HB2 0.02 0.01 0.02 -0.04 2.15 2.16 1u6rA1 GLN 317 HB3 0.01 0.02 -0.06 -0.04 2.02 1.95 1u6rA1 GLN 317 HG2 0.00 0.03 -0.53 -0.04 2.40 1.86 1u6rA1 GLN 317 HG3 0.02 -0.14 -0.15 -0.04 2.39 2.07 1u6rA1 GLN 317 HE21 0.02 -0.03 -0.03 -0.04 6.97 6.89 1u6rA1 GLN 317 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.59 1u6rA1 LYS 318 H 0.02 0.19 0.21 -0.55 8.42 8.29 1u6rA1 LYS 318 HA 0.10 0.43 1.05 -0.75 4.32 5.15 1u6rA1 LYS 318 HB2 0.28 0.04 0.05 -0.04 1.87 2.20 1u6rA1 LYS 318 HB3 0.01 -0.03 -0.12 -0.04 1.79 1.61 1u6rA1 LYS 318 HG2 -0.07 -0.05 0.01 -0.04 1.46 1.32 1u6rA1 LYS 318 HG3 0.09 0.01 -0.05 -0.04 1.46 1.47 1u6rA1 LYS 318 HD2 0.36 0.04 -0.09 -0.04 1.69 1.97 1u6rA1 LYS 318 HD3 -0.19 -0.02 -0.07 -0.04 1.68 1.35 1u6rA1 LYS 318 HE2 0.18 0.01 -0.04 -0.04 2.99 3.09 1u6rA1 LYS 318 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1u6rA1 ARG 319 H 0.17 0.44 0.34 -0.55 8.46 8.85 1u6rA1 ARG 319 HA 0.09 0.16 0.74 -0.75 4.34 4.58 1u6rA1 ARG 319 HB2 0.09 0.03 -0.05 -0.04 1.90 1.93 1u6rA1 ARG 319 HB3 0.06 -0.01 0.10 -0.04 1.80 1.91 1u6rA1 ARG 319 HG2 0.06 0.00 -0.09 -0.04 1.67 1.61 1u6rA1 ARG 319 HG3 0.07 -0.06 -0.77 -0.04 1.67 0.88 1u6rA1 ARG 319 HD2 0.06 0.04 -0.25 -0.04 3.22 3.02 1u6rA1 ARG 319 HD3 0.08 -0.00 -0.21 -0.04 3.22 3.04 1u6rA1 GLY 320 H 0.03 0.25 0.20 -0.55 8.43 8.37 1u6rA1 GLY 320 HA2 -0.13 0.16 0.46 -0.51 4.01 3.99 1u6rA1 GLY 320 HA3 -0.05 -0.22 0.21 -0.51 4.01 3.44 1u6rA1 THR 321 H -0.15 -0.17 0.20 -0.55 8.28 7.62 1u6rA1 THR 321 HA -0.40 0.25 0.63 -0.75 4.39 4.11 1u6rA1 THR 321 HB -0.17 -0.16 0.12 -0.04 4.32 4.08 1u6rA1 THR 321 HG23 -0.34 0.02 -0.03 -0.04 1.22 0.84 1u6rA1 GLY 322 H -0.06 -0.12 -0.02 -0.55 8.43 7.69 1u6rA1 GLY 322 HA2 -0.01 0.27 0.63 -0.51 4.01 4.39 1u6rA1 GLY 322 HA3 -0.01 -0.01 0.26 -0.51 4.01 3.74 1u6rA1 GLY 323 H 0.03 0.14 -0.47 -0.55 8.43 7.58 1u6rA1 GLY 323 HA2 0.08 0.14 0.09 -0.51 4.01 3.80 1u6rA1 GLY 323 HA3 0.06 0.18 0.77 -0.51 4.01 4.52 1u6rA1 VAL 324 H 0.06 0.19 0.07 -0.55 8.24 8.01 1u6rA1 VAL 324 HA 0.06 0.12 0.30 -0.75 4.13 3.86 1u6rA1 VAL 324 HB 0.06 0.03 0.08 -0.04 2.12 2.25 1u6rA1 VAL 324 HG13 0.05 0.00 0.01 -0.04 0.97 1.00 1u6rA1 VAL 324 HG23 0.05 0.02 -0.03 -0.04 0.95 0.95 1u6rA1 ASP 325 H 0.04 0.08 -0.22 -0.55 8.40 7.76 1u6rA1 ASP 325 HA 0.04 0.27 0.88 -0.75 4.63 5.06 1u6rA1 ASP 325 HB2 0.03 -0.03 0.12 -0.04 2.71 2.79 1u6rA1 ASP 325 HB3 0.02 0.03 0.12 -0.04 2.70 2.83 1u6rA1 THR 326 H 0.02 0.35 -0.16 -0.55 8.28 7.94 1u6rA1 THR 326 HA -0.01 0.23 0.73 -0.75 4.39 4.59 1u6rA1 THR 326 HB -0.03 -0.20 0.01 -0.04 4.32 4.05 1u6rA1 THR 326 HG23 -0.03 -0.00 0.08 -0.04 1.22 1.22 1u6rA1 ALA 327 H -0.04 0.14 0.09 -0.55 8.40 8.04 1u6rA1 ALA 327 HA -0.03 0.27 0.52 -0.75 4.34 4.34 1u6rA1 ALA 327 HB3 -0.03 0.03 0.04 -0.04 1.41 1.41 1u6rA1 ALA 328 H -0.14 -0.22 -0.21 -0.55 8.40 7.28 1u6rA1 ALA 328 HA -0.30 -0.07 0.40 -0.75 4.34 3.61 1u6rA1 ALA 328 HB3 -0.83 0.10 -0.16 -0.04 1.41 0.48 1u6rA1 VAL 329 H -0.15 -0.13 0.05 -0.55 8.24 7.46 1u6rA1 VAL 329 HA -0.10 0.14 0.25 -0.75 4.13 3.67 1u6rA1 VAL 329 HB -0.06 0.04 0.03 -0.04 2.12 2.08 1u6rA1 VAL 329 HG13 -0.06 -0.02 0.01 -0.04 0.97 0.86 1u6rA1 VAL 329 HG23 -0.09 -0.01 -0.03 -0.04 0.95 0.78 1u6rA1 GLY 330 H -0.06 0.12 0.16 -0.55 8.43 8.10 1u6rA1 GLY 330 HA2 -0.04 0.03 0.38 -0.51 4.01 3.86 1u6rA1 GLY 330 HA3 -0.05 0.00 0.68 -0.51 4.01 4.13 1u6rA1 SER 331 H -0.05 0.09 0.16 -0.55 8.46 8.11 1u6rA1 SER 331 HA -0.02 0.29 0.49 -0.75 4.49 4.50 1u6rA1 SER 331 HB2 0.06 -0.09 0.03 -0.04 3.95 3.92 1u6rA1 SER 331 HB3 -0.01 0.10 -0.06 -0.04 3.93 3.92 1u6rA1 VAL 332 H -0.15 0.43 -0.10 -0.55 8.24 7.86 1u6rA1 VAL 332 HA 0.06 0.13 0.26 -0.75 4.13 3.82 1u6rA1 VAL 332 HB -0.19 -0.01 0.06 -0.04 2.12 1.94 1u6rA1 VAL 332 HG13 -0.05 0.01 -0.24 -0.04 0.97 0.65 1u6rA1 VAL 332 HG23 -0.05 -0.00 0.01 -0.04 0.95 0.87 1u6rA1 PHE 333 H 0.28 0.57 0.33 -0.55 8.34 8.97 1u6rA1 PHE 333 HA 0.02 0.19 0.88 -0.75 4.62 4.95 1u6rA1 PHE 333 HB2 0.11 0.01 0.13 -0.04 3.15 3.36 1u6rA1 PHE 333 HB3 0.13 0.03 -0.06 -0.04 3.06 3.12 1u6rA1 PHE 333 HD2 0.08 0.08 -0.04 -0.04 7.28 7.36 1u6rA1 PHE 333 HE2 0.04 -0.01 -0.11 -0.04 7.38 7.26 1u6rA1 PHE 333 HZ 0.02 0.02 -0.08 -0.04 7.32 7.23 1u6rA1 ASP 334 H 0.13 0.47 0.11 -0.55 8.40 8.57 1u6rA1 ASP 334 HA 0.30 0.29 0.87 -0.75 4.63 5.34 1u6rA1 ASP 334 HB2 0.22 0.09 0.05 -0.04 2.71 3.03 1u6rA1 ASP 334 HB3 0.13 -0.12 0.10 -0.04 2.70 2.77 1u6rA1 ILE 335 H 0.15 0.55 0.35 -0.55 8.25 8.74 1u6rA1 ILE 335 HA 0.09 0.36 0.98 -0.75 4.18 4.86 1u6rA1 ILE 335 HB 0.08 -0.08 0.18 -0.04 1.89 2.03 1u6rA1 ILE 335 HG12 0.19 0.07 -0.18 -0.04 1.49 1.54 1u6rA1 ILE 335 HG13 0.12 -0.05 -0.05 -0.04 1.21 1.19 1u6rA1 ILE 335 HG23 0.03 0.00 -0.09 -0.04 0.93 0.83 1u6rA1 ILE 335 HD13 0.12 0.02 -0.13 -0.04 0.88 0.84 1u6rA1 SER 336 H 0.03 0.54 0.34 -0.55 8.46 8.83 1u6rA1 SER 336 HA -0.00 0.22 0.94 -0.75 4.49 4.89 1u6rA1 SER 336 HB2 -0.01 -0.02 -0.02 -0.04 3.95 3.86 1u6rA1 SER 336 HB3 0.01 -0.07 -0.37 -0.04 3.93 3.46 1u6rA1 ASN 337 H -0.02 0.22 0.28 -0.55 8.53 8.47 1u6rA1 ASN 337 HA -0.01 0.16 0.69 -0.75 4.76 4.85 1u6rA1 ASN 337 HB2 -0.02 -0.03 0.16 -0.04 2.88 2.95 1u6rA1 ASN 337 HB3 -0.03 0.07 0.21 -0.04 2.79 2.99 1u6rA1 ASN 337 HD21 -0.01 0.29 0.07 -0.04 7.03 7.34 1u6rA1 ASN 337 HD22 -0.01 0.19 0.01 -0.04 7.74 7.90 1u6rA1 ALA 338 H -0.00 0.59 0.33 -0.55 8.40 8.77 1u6rA1 ALA 338 HA 0.01 0.10 0.67 -0.75 4.34 4.36 1u6rA1 ALA 338 HB3 0.00 -0.00 -0.11 -0.04 1.41 1.26 1u6rA1 ASP 339 H 0.01 0.04 0.06 -0.55 8.40 7.96 1u6rA1 ASP 339 HA 0.04 0.08 0.41 -0.75 4.63 4.41 1u6rA1 ASP 339 HB2 0.01 -0.05 0.03 -0.04 2.71 2.66 1u6rA1 ASP 339 HB3 0.02 -0.03 -0.09 -0.04 2.70 2.56 1u6rA1 ARG 340 H 0.04 0.01 0.20 -0.55 8.46 8.15 1u6rA1 ARG 340 HA 0.00 0.10 0.82 -0.75 4.34 4.51 1u6rA1 ARG 340 HB2 0.05 -0.01 0.12 -0.04 1.90 2.02 1u6rA1 ARG 340 HB3 -0.05 0.08 0.04 -0.04 1.80 1.82 1u6rA1 ARG 340 HG2 0.04 0.09 -0.45 -0.04 1.67 1.31 1u6rA1 ARG 340 HG3 0.07 0.18 0.03 -0.04 1.67 1.91 1u6rA1 ARG 340 HD2 0.00 -0.23 -0.09 -0.04 3.22 2.87 1u6rA1 ARG 340 HD3 0.01 0.18 0.07 -0.04 3.22 3.43 1u6rA1 LEU 341 H -0.13 0.13 0.21 -0.55 8.37 8.04 1u6rA1 LEU 341 HA -0.36 0.04 0.85 -0.75 4.35 4.12 1u6rA1 LEU 341 HB2 -0.93 0.06 -0.24 -0.04 1.64 0.50 1u6rA1 LEU 341 HB3 -0.98 0.05 0.07 -0.04 1.64 0.73 1u6rA1 LEU 341 HG -1.91 0.04 -0.22 -0.04 1.64 -0.49 1u6rA1 LEU 341 HD13 -0.86 -0.01 -0.06 -0.04 0.93 -0.05 1u6rA1 LEU 341 HD23 -0.89 0.02 -0.09 -0.04 0.89 -0.12 1u6rA1 GLY 342 H 0.29 0.10 0.13 -0.55 8.43 8.40 1u6rA1 GLY 342 HA2 0.24 0.05 0.36 -0.51 4.01 4.15 1u6rA1 GLY 342 HA3 0.14 0.19 0.66 -0.51 4.01 4.50 1u6rA1 SER 343 H 0.09 0.26 -0.17 -0.55 8.46 8.09 1u6rA1 SER 343 HA -0.02 0.07 0.42 -0.75 4.49 4.21 1u6rA1 SER 343 HB2 0.01 -0.09 0.03 -0.04 3.95 3.86 1u6rA1 SER 343 HB3 0.02 0.16 -0.04 -0.04 3.93 4.03 1u6rA1 SER 344 H -0.01 0.06 0.12 -0.55 8.46 8.08 1u6rA1 SER 344 HA 0.01 0.34 0.63 -0.75 4.49 4.72 1u6rA1 SER 344 HB2 0.06 -0.16 0.11 -0.04 3.95 3.93 1u6rA1 SER 344 HB3 -0.02 0.14 0.01 -0.04 3.93 4.02 1u6rA1 GLU 345 H 0.17 0.05 0.25 -0.55 8.60 8.52 1u6rA1 GLU 345 HA 0.12 0.17 0.48 -0.75 4.29 4.30 1u6rA1 GLU 345 HB2 0.32 0.21 0.21 -0.04 2.09 2.78 1u6rA1 GLU 345 HB3 0.42 0.03 0.04 -0.04 1.99 2.45 1u6rA1 GLU 345 HG2 0.35 0.07 0.04 -0.04 2.34 2.75 1u6rA1 GLU 345 HG3 0.24 0.08 0.11 -0.04 2.34 2.73 1u6rA1 VAL 346 H 0.15 0.17 0.01 -0.55 8.24 8.02 1u6rA1 VAL 346 HA -0.14 0.08 0.37 -0.75 4.13 3.69 1u6rA1 VAL 346 HB 0.08 -0.07 0.03 -0.04 2.12 2.13 1u6rA1 VAL 346 HG13 0.03 0.01 -0.31 -0.04 0.97 0.67 1u6rA1 VAL 346 HG23 0.29 0.08 -0.13 -0.04 0.95 1.15 1u6rA1 GLU 347 H 0.01 0.00 -0.33 -0.55 8.60 7.74 1u6rA1 GLU 347 HA -0.02 0.07 0.31 -0.75 4.29 3.89 1u6rA1 GLU 347 HB2 0.00 0.01 0.09 -0.04 2.09 2.16 1u6rA1 GLU 347 HB3 -0.00 0.10 0.00 -0.04 1.99 2.05 1u6rA1 GLU 347 HG2 -0.00 0.07 0.02 -0.04 2.34 2.40 1u6rA1 GLU 347 HG3 0.01 -0.10 0.03 -0.04 2.34 2.23 1u6rA1 GLN 348 H -0.02 0.45 -0.29 -0.55 8.47 8.06 1u6rA1 GLN 348 HA -0.03 0.08 0.44 -0.75 4.36 4.09 1u6rA1 GLN 348 HB2 -0.02 0.04 0.16 -0.04 2.15 2.28 1u6rA1 GLN 348 HB3 -0.04 0.00 0.02 -0.04 2.02 1.97 1u6rA1 GLN 348 HG2 0.00 -0.02 -0.08 -0.04 2.40 2.26 1u6rA1 GLN 348 HG3 0.01 -0.08 -0.15 -0.04 2.39 2.13 1u6rA1 GLN 348 HE21 0.07 0.18 -0.16 -0.04 6.97 7.02 1u6rA1 GLN 348 HE22 0.05 -0.16 -0.41 -0.04 7.69 7.12 1u6rA1 VAL 349 H -0.20 0.53 -0.02 -0.55 8.24 8.00 1u6rA1 VAL 349 HA -0.18 0.06 0.49 -0.75 4.13 3.75 1u6rA1 VAL 349 HB -0.67 0.05 0.11 -0.04 2.12 1.57 1u6rA1 VAL 349 HG13 -0.34 -0.02 -0.06 -0.04 0.97 0.50 1u6rA1 VAL 349 HG23 -0.54 0.04 0.06 -0.04 0.95 0.48 1u6rA1 GLN 350 H -0.14 0.62 -0.16 -0.55 8.47 8.23 1u6rA1 GLN 350 HA -0.08 -0.05 0.47 -0.75 4.36 3.96 1u6rA1 GLN 350 HB2 -0.06 0.09 0.13 -0.04 2.15 2.27 1u6rA1 GLN 350 HB3 -0.04 0.15 0.10 -0.04 2.02 2.19 1u6rA1 GLN 350 HG2 -0.02 0.02 0.02 -0.04 2.40 2.38 1u6rA1 GLN 350 HG3 -0.03 -0.03 -0.01 -0.04 2.39 2.28 1u6rA1 GLN 350 HE21 -0.01 0.49 0.17 -0.04 6.97 7.58 1u6rA1 GLN 350 HE22 -0.02 -0.12 0.13 -0.04 7.69 7.64 1u6rA1 LEU 351 H -0.05 0.49 -0.21 -0.55 8.37 8.05 1u6rA1 LEU 351 HA -0.03 -0.01 0.52 -0.75 4.35 4.09 1u6rA1 LEU 351 HB2 -0.03 0.17 0.23 -0.04 1.64 1.96 1u6rA1 LEU 351 HB3 -0.02 0.14 0.09 -0.04 1.64 1.81 1u6rA1 LEU 351 HG -0.02 0.06 0.13 -0.04 1.64 1.77 1u6rA1 LEU 351 HD13 -0.01 -0.01 0.05 -0.04 0.93 0.92 1u6rA1 LEU 351 HD23 -0.01 0.01 0.06 -0.04 0.89 0.91 1u6rA1 VAL 352 H -0.06 0.31 -0.28 -0.55 8.24 7.66 1u6rA1 VAL 352 HA -0.02 0.08 0.48 -0.75 4.13 3.91 1u6rA1 VAL 352 HB -0.07 0.08 0.19 -0.04 2.12 2.28 1u6rA1 VAL 352 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.71 1u6rA1 VAL 352 HG23 -0.05 0.11 0.09 -0.04 0.95 1.06 1u6rA1 VAL 353 H -0.06 0.68 0.06 -0.55 8.24 8.37 1u6rA1 VAL 353 HA -0.01 -0.03 0.44 -0.75 4.13 3.78 1u6rA1 VAL 353 HB -0.04 0.12 0.22 -0.04 2.12 2.38 1u6rA1 VAL 353 HG13 -0.01 -0.01 -0.09 -0.04 0.97 0.82 1u6rA1 VAL 353 HG23 -0.04 0.03 -0.00 -0.04 0.95 0.89 1u6rA1 ASP 354 H -0.02 0.80 0.03 -0.55 8.40 8.66 1u6rA1 ASP 354 HA -0.01 -0.06 0.39 -0.75 4.63 4.20 1u6rA1 ASP 354 HB2 -0.02 0.13 0.18 -0.04 2.71 2.96 1u6rA1 ASP 354 HB3 -0.01 -0.03 0.04 -0.04 2.70 2.66 1u6rA1 GLY 355 H -0.02 0.55 -0.25 -0.55 8.43 8.17 1u6rA1 GLY 355 HA2 -0.01 0.00 0.42 -0.51 4.01 3.91 1u6rA1 GLY 355 HA3 -0.01 0.22 0.35 -0.51 4.01 4.05 1u6rA1 VAL 356 H -0.00 0.72 -0.07 -0.55 8.24 8.33 1u6rA1 VAL 356 HA 0.01 0.02 0.47 -0.75 4.13 3.87 1u6rA1 VAL 356 HB 0.01 0.13 0.16 -0.04 2.12 2.37 1u6rA1 VAL 356 HG13 0.04 -0.04 -0.12 -0.04 0.97 0.81 1u6rA1 VAL 356 HG23 0.02 0.01 0.03 -0.04 0.95 0.97 1u6rA1 LYS 357 H -0.00 0.61 -0.14 -0.55 8.42 8.33 1u6rA1 LYS 357 HA -0.00 -0.06 0.51 -0.75 4.32 4.01 1u6rA1 LYS 357 HB2 -0.00 0.23 0.21 -0.04 1.87 2.26 1u6rA1 LYS 357 HB3 -0.00 -0.05 0.01 -0.04 1.79 1.70 1u6rA1 LYS 357 HG2 0.01 -0.12 0.06 -0.04 1.46 1.37 1u6rA1 LYS 357 HG3 0.01 0.19 0.10 -0.04 1.46 1.72 1u6rA1 LYS 357 HD2 0.01 -0.16 0.01 -0.04 1.69 1.51 1u6rA1 LYS 357 HD3 0.00 0.08 0.00 -0.04 1.68 1.73 1u6rA1 LYS 357 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.87 1u6rA1 LYS 357 HE3 0.01 -0.02 0.00 -0.04 2.99 2.94 1u6rA1 LEU 358 H -0.01 0.56 -0.10 -0.55 8.37 8.26 1u6rA1 LEU 358 HA -0.02 -0.01 0.47 -0.75 4.35 4.03 1u6rA1 LEU 358 HB2 -0.01 0.06 0.16 -0.04 1.64 1.81 1u6rA1 LEU 358 HB3 -0.02 0.17 0.18 -0.04 1.64 1.93 1u6rA1 LEU 358 HG -0.03 -0.10 -0.18 -0.04 1.64 1.30 1u6rA1 LEU 358 HD13 -0.02 -0.01 0.07 -0.04 0.93 0.93 1u6rA1 LEU 358 HD23 -0.01 0.05 0.03 -0.04 0.89 0.92 1u6rA1 MET 359 H -0.02 0.55 -0.14 -0.55 8.47 8.31 1u6rA1 MET 359 HA -0.04 -0.00 0.42 -0.75 4.52 4.15 1u6rA1 MET 359 HB2 0.00 0.10 0.11 -0.04 2.15 2.32 1u6rA1 MET 359 HB3 0.01 -0.07 0.02 -0.04 2.03 1.94 1u6rA1 MET 359 HG2 0.02 -0.07 -0.02 -0.04 2.63 2.51 1u6rA1 MET 359 HG3 -0.00 0.16 0.06 -0.04 2.56 2.73 1u6rA1 MET 359 HE3 0.14 -0.02 -0.08 -0.04 2.10 2.11 1u6rA1 VAL 360 H -0.06 0.48 -0.27 -0.55 8.24 7.84 1u6rA1 VAL 360 HA -0.27 0.06 0.71 -0.75 4.13 3.88 1u6rA1 VAL 360 HB -0.07 0.13 0.20 -0.04 2.12 2.34 1u6rA1 VAL 360 HG13 -0.34 -0.03 -0.04 -0.04 0.97 0.52 1u6rA1 VAL 360 HG23 -0.04 0.05 0.04 -0.04 0.95 0.97 1u6rA1 GLU 361 H -0.07 0.56 -0.01 -0.55 8.60 8.53 1u6rA1 GLU 361 HA -0.07 0.00 0.51 -0.75 4.29 3.98 1u6rA1 GLU 361 HB2 -0.04 0.20 0.23 -0.04 2.09 2.43 1u6rA1 GLU 361 HB3 -0.04 -0.05 0.02 -0.04 1.99 1.88 1u6rA1 GLU 361 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.27 1u6rA1 GLU 361 HG3 -0.03 0.18 0.12 -0.04 2.34 2.57 1u6rA1 MET 362 H -0.07 0.64 -0.11 -0.55 8.47 8.38 1u6rA1 MET 362 HA -0.07 0.01 0.46 -0.75 4.52 4.16 1u6rA1 MET 362 HB2 -0.07 0.09 0.16 -0.04 2.15 2.28 1u6rA1 MET 362 HB3 -0.11 -0.05 -0.03 -0.04 2.03 1.80 1u6rA1 MET 362 HG2 -0.06 -0.12 -0.02 -0.04 2.63 2.38 1u6rA1 MET 362 HG3 -0.05 0.13 0.00 -0.04 2.56 2.60 1u6rA1 MET 362 HE3 -0.06 -0.01 -0.04 -0.04 2.10 1.95 1u6rA1 GLU 363 H -0.13 0.47 -0.24 -0.55 8.60 8.16 1u6rA1 GLU 363 HA -0.06 -0.03 0.38 -0.75 4.29 3.82 1u6rA1 GLU 363 HB2 -0.16 0.30 0.28 -0.04 2.09 2.47 1u6rA1 GLU 363 HB3 -0.23 0.06 0.06 -0.04 1.99 1.84 1u6rA1 GLU 363 HG2 -0.01 -0.11 0.11 -0.04 2.34 2.29 1u6rA1 GLU 363 HG3 -0.06 0.04 0.11 -0.04 2.34 2.40 1u6rA1 LYS 364 H -0.15 0.51 -0.27 -0.55 8.42 7.96 1u6rA1 LYS 364 HA -0.01 0.01 0.50 -0.75 4.32 4.08 1u6rA1 LYS 364 HB2 -0.07 0.15 0.17 -0.04 1.87 2.09 1u6rA1 LYS 364 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.70 1u6rA1 LYS 364 HG2 0.04 -0.05 0.04 -0.04 1.46 1.46 1u6rA1 LYS 364 HG3 -0.26 0.09 0.07 -0.04 1.46 1.31 1u6rA1 LYS 364 HD2 -0.06 0.01 -0.05 -0.04 1.69 1.55 1u6rA1 LYS 364 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1u6rA1 LYS 364 HE2 0.20 -0.01 -0.00 -0.04 2.99 3.14 1u6rA1 LYS 364 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1u6rA1 LYS 365 H -0.06 0.45 -0.20 -0.55 8.42 8.06 1u6rA1 LYS 365 HA -0.03 0.03 0.56 -0.75 4.32 4.12 1u6rA1 LYS 365 HB2 -0.05 0.17 0.10 -0.04 1.87 2.04 1u6rA1 LYS 365 HB3 -0.03 -0.06 -0.10 -0.04 1.79 1.55 1u6rA1 LYS 365 HG2 -0.03 -0.05 0.01 -0.04 1.46 1.35 1u6rA1 LYS 365 HG3 -0.04 0.20 0.05 -0.04 1.46 1.64 1u6rA1 LYS 365 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 1u6rA1 LYS 365 HD3 -0.02 -0.04 -0.04 -0.04 1.68 1.54 1u6rA1 LYS 365 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.90 1u6rA1 LYS 365 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.90 1u6rA1 LEU 366 H -0.06 0.37 -0.21 -0.55 8.37 7.92 1u6rA1 LEU 366 HA -0.07 0.16 0.46 -0.75 4.35 4.14 1u6rA1 LEU 366 HB2 -0.03 0.01 0.13 -0.04 1.64 1.70 1u6rA1 LEU 366 HB3 -0.08 -0.01 -0.04 -0.04 1.64 1.47 1u6rA1 LEU 366 HG -0.10 0.15 -0.03 -0.04 1.64 1.63 1u6rA1 LEU 366 HD13 -0.14 -0.02 -0.18 -0.04 0.93 0.55 1u6rA1 LEU 366 HD23 -0.03 0.04 -0.02 -0.04 0.89 0.84 1u6rA1 GLU 367 H -0.03 0.51 -0.06 -0.55 8.60 8.48 1u6rA1 GLU 367 HA -0.30 0.07 0.51 -0.75 4.29 3.81 1u6rA1 GLU 367 HB2 0.11 -0.03 0.09 -0.04 2.09 2.22 1u6rA1 GLU 367 HB3 0.23 -0.07 0.11 -0.04 1.99 2.23 1u6rA1 GLU 367 HG2 0.04 0.12 0.22 -0.04 2.34 2.67 1u6rA1 GLU 367 HG3 0.04 0.02 -0.09 -0.04 2.34 2.27 1u6rA1 LYS 368 H -0.04 0.22 -0.38 -0.55 8.42 7.66 1u6rA1 LYS 368 HA -0.02 0.08 0.72 -0.75 4.32 4.34 1u6rA1 LYS 368 HB2 -0.02 0.06 0.15 -0.04 1.87 2.02 1u6rA1 LYS 368 HB3 -0.02 -0.05 0.00 -0.04 1.79 1.68 1u6rA1 LYS 368 HG2 -0.01 -0.03 0.04 -0.04 1.46 1.42 1u6rA1 LYS 368 HG3 -0.00 0.12 0.06 -0.04 1.46 1.59 1u6rA1 LYS 368 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.64 1u6rA1 LYS 368 HD3 -0.01 -0.04 0.01 -0.04 1.68 1.60 1u6rA1 LYS 368 HE2 -0.00 -0.02 -0.00 -0.04 2.99 2.92 1u6rA1 LYS 368 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 1u6rA1 GLY 369 H -0.07 0.24 -0.12 -0.55 8.43 7.94 1u6rA1 GLY 369 HA2 -0.07 0.08 0.29 -0.51 4.01 3.81 1u6rA1 GLY 369 HA3 -0.04 0.10 0.74 -0.51 4.01 4.29 1u6rA1 GLN 370 H -0.03 0.49 0.18 -0.55 8.47 8.56 1u6rA1 GLN 370 HA -0.01 0.09 0.70 -0.75 4.36 4.38 1u6rA1 GLN 370 HB2 -0.02 -0.03 0.04 -0.04 2.15 2.10 1u6rA1 GLN 370 HB3 -0.02 -0.02 0.06 -0.04 2.02 2.00 1u6rA1 GLN 370 HG2 -0.02 0.01 -0.04 -0.04 2.40 2.32 1u6rA1 GLN 370 HG3 -0.02 -0.03 0.01 -0.04 2.39 2.32 1u6rA1 GLN 370 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.93 1u6rA1 GLN 370 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.65 1u6rA1 SER 371 H -0.01 0.10 0.12 -0.55 8.46 8.12 1u6rA1 SER 371 HA 0.01 0.12 0.46 -0.75 4.49 4.33 1u6rA1 SER 371 HB2 0.01 0.06 0.06 -0.04 3.95 4.03 1u6rA1 SER 371 HB3 0.00 -0.03 0.07 -0.04 3.93 3.93 1u6rA1 ILE 372 H 0.03 0.22 0.08 -0.55 8.25 8.03 1u6rA1 ILE 372 HA -0.03 0.08 0.76 -0.75 4.18 4.23 1u6rA1 ILE 372 HB -0.11 0.09 0.05 -0.04 1.89 1.88 1u6rA1 ILE 372 HG12 -0.05 -0.12 -0.11 -0.04 1.49 1.17 1u6rA1 ILE 372 HG13 -0.09 0.01 0.00 -0.04 1.21 1.09 1u6rA1 ILE 372 HG23 -0.19 0.01 0.12 -0.04 0.93 0.83 1u6rA1 ILE 372 HD13 -0.18 0.01 -0.02 -0.04 0.88 0.65 1u6rA1 ASP 373 H -0.00 0.27 -0.16 -0.55 8.40 7.96 1u6rA1 ASP 373 HA 0.02 0.16 0.69 -0.75 4.63 4.74 1u6rA1 ASP 373 HB2 0.02 -0.09 -0.40 -0.04 2.71 2.20 1u6rA1 ASP 373 HB3 0.01 0.03 0.11 -0.04 2.70 2.81 1u6rA1 ASP 374 H -0.00 -0.19 0.11 -0.55 8.40 7.77 1u6rA1 ASP 374 HA 0.00 0.16 0.44 -0.75 4.63 4.47 1u6rA1 ASP 374 HB2 -0.00 0.02 0.05 -0.04 2.71 2.74 1u6rA1 ASP 374 HB3 -0.00 0.21 0.07 -0.04 2.70 2.93 1u6rA1 MET 375 H -0.01 -0.07 0.13 -0.55 8.47 7.97 1u6rA1 MET 375 HA -0.01 0.20 0.63 -0.75 4.52 4.59 1u6rA1 MET 375 HB2 -0.03 -0.01 -0.05 -0.04 2.15 2.03 1u6rA1 MET 375 HB3 -0.02 0.05 0.08 -0.04 2.03 2.10 1u6rA1 MET 375 HG2 -0.02 0.06 -0.03 -0.04 2.63 2.60 1u6rA1 MET 375 HG3 -0.02 -0.12 0.03 -0.04 2.56 2.42 1u6rA1 MET 375 HE3 -0.03 0.02 -0.10 -0.04 2.10 1.94 1u6rA1 ILE 376 H -0.01 -0.21 -0.21 -0.55 8.25 7.27 1u6rA1 ILE 376 HA -0.01 0.09 0.38 -0.75 4.18 3.89 1u6rA1 ILE 376 HB 0.01 -0.05 -0.00 -0.04 1.89 1.80 1u6rA1 ILE 376 HG12 -0.00 0.04 -0.04 -0.04 1.49 1.44 1u6rA1 ILE 376 HG13 0.00 -0.25 -0.10 -0.04 1.21 0.81 1u6rA1 ILE 376 HG23 0.01 0.04 -0.16 -0.04 0.93 0.78 1u6rA1 ILE 376 HD13 0.04 0.03 -0.00 -0.04 0.88 0.91 1u6rA1 PRO 377 HA -0.00 0.02 0.28 -0.51 4.44 4.22 1u6rA1 PRO 377 HB2 -0.00 0.17 0.02 -0.04 2.28 2.42 1u6rA1 PRO 377 HB3 -0.01 -0.02 0.09 -0.04 2.02 2.04 1u6rA1 PRO 377 HG2 -0.01 0.08 -0.08 -0.04 2.03 1.99 1u6rA1 PRO 377 HG3 -0.01 -0.02 0.04 -0.04 2.03 2.00 1u6rA1 PRO 377 HD2 -0.01 0.01 0.14 -0.04 3.68 3.79 1u6rA1 PRO 377 HD3 -0.01 0.15 0.26 -0.04 3.65 4.01 1u6rA1 ALA 378 H -0.00 0.03 0.10 -0.55 8.40 7.99 1u6rA1 ALA 378 HA 0.00 0.04 0.54 -0.75 4.34 4.17 1u6rA1 ALA 378 HB3 0.00 -0.00 0.06 -0.04 1.41 1.43 1u6rA1 GLN 379 H 0.00 0.04 0.13 -0.55 8.47 8.09 1u6rA1 GLN 379 HA -0.00 0.11 0.60 -0.75 4.36 4.32 1u6rA1 GLN 379 HB2 0.00 -0.05 0.15 -0.04 2.15 2.21 1u6rA1 GLN 379 HB3 0.01 -0.08 0.17 -0.04 2.02 2.07 1u6rA1 GLN 379 HG2 0.01 -0.09 -0.00 -0.04 2.40 2.28 1u6rA1 GLN 379 HG3 0.01 0.26 -0.17 -0.04 2.39 2.44 1u6rA1 GLN 379 HE21 -0.00 0.51 0.16 -0.04 6.97 7.59 1u6rA1 GLN 379 HE22 0.00 0.16 0.03 -0.04 7.69 7.85 1u6rA1 LYS 380 H -0.00 0.62 0.27 -0.55 8.42 8.75 1u6rA1 LYS 380 HA 0.00 0.06 0.39 -0.75 4.32 4.02 1u6rA1 LYS 380 HB2 -0.00 0.11 0.10 -0.04 1.87 2.04 1u6rA1 LYS 380 HB3 -0.00 -0.08 0.07 -0.04 1.79 1.74 1u6rA1 LYS 380 HG2 -0.00 -0.08 -0.01 -0.04 1.46 1.32 1u6rA1 LYS 380 HG3 -0.00 0.20 0.08 -0.04 1.46 1.70 1u6rA1 LYS 380 HD2 -0.01 0.11 0.09 -0.04 1.69 1.84 1u6rA1 LYS 380 HD3 -0.01 -0.08 0.04 -0.04 1.68 1.59 1u6rA1 LYS 380 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.88 1u6rA1 LYS 380 HE3 -0.01 0.04 0.01 -0.04 2.99 2.99