============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. TYR 5 0.840 95.420 52.046 50.345 -99.200 -91.000 HIS 7 0.900 91.745 50.475 52.569 -99.200 -91.000 HIS 13 0.900 87.138 39.787 48.749 -99.200 -91.000 TYR 21 0.840 104.081 46.465 42.272 -99.200 -91.000 HIS 22 0.900 95.140 50.851 41.051 -99.200 -91.000 HIS 23 0.900 98.711 54.206 48.395 -99.200 -91.000 HIS 26 0.900 96.254 58.183 43.965 -99.200 -91.000 HIS 27 0.900 100.305 58.086 47.273 -99.200 -91.000 TYR 30 0.840 98.397 58.429 37.862 -99.200 -91.000 PHE 44 1.000 94.489 74.910 34.889 -99.200 -91.000 PHE 61 1.000 98.203 71.719 33.077 -99.200 -91.000 TRP 68 1.040 88.037 63.437 42.154 -99.200 -91.000 TRP6 68 1.020 87.812 65.319 43.532 -99.200 -91.000 HIS 70 0.900 94.085 56.334 40.027 -99.200 -91.000 PHE 72 1.000 84.019 58.805 44.339 -99.200 -91.000 TYR 73 0.840 89.631 51.768 42.843 -99.200 -91.000 TRP 74 1.040 90.094 57.398 49.537 -99.200 -91.000 TRP6 74 1.020 91.780 58.265 50.915 -99.200 -91.000 PHE 97 1.000 71.262 52.128 38.039 -99.200 -91.000 PHE 100 1.000 73.252 45.319 45.009 -99.200 -91.000 PHE 103 1.000 74.585 49.935 40.776 -99.200 -91.000 PHE 107 1.000 79.559 50.524 38.315 -99.200 -91.000 PHE 115 1.000 88.953 48.855 22.662 -99.200 -91.000 TRP 119 1.040 87.304 54.779 36.897 -99.200 -91.000 TRP6 119 1.020 89.430 55.614 36.365 -99.200 -91.000 TRP 121 1.040 83.582 57.300 36.385 -99.200 -91.000 TRP6 121 1.020 84.549 58.183 38.334 -99.200 -91.000 TRP 154 1.040 93.163 53.306 33.766 -99.200 -91.000 TRP6 154 1.020 95.005 54.452 32.822 -99.200 -91.000 HIS 156 0.900 96.946 51.261 36.700 -99.200 -91.000 TYR 158 0.840 92.517 43.044 35.184 -99.200 -91.000 TYR 159 0.840 100.916 39.967 39.555 -99.200 -91.000 TYR 162 0.840 98.613 38.396 35.519 -99.200 -91.000 TYR 169 0.840 83.762 44.452 36.149 -99.200 -91.000 PHE 173 1.000 83.499 47.742 42.174 -99.200 -91.000 TRP 174 1.040 80.172 43.830 42.252 -99.200 -91.000 TRP6 174 1.020 78.772 45.712 42.370 -99.200 -91.000 TRP 179 1.040 76.607 49.542 49.360 -99.200 -91.000 TRP6 179 1.020 76.495 49.574 47.017 -99.200 -91.000 PHE 181 1.000 78.972 61.195 52.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3sdpA1 PRO 5 HA -0.07 0.00 0.16 -0.51 4.44 4.02 3sdpA1 PRO 5 HB2 -0.03 -0.03 0.12 -0.04 2.28 2.29 3sdpA1 PRO 5 HB3 -0.03 -0.01 0.04 -0.04 2.02 1.97 3sdpA1 PRO 5 HG2 -0.01 -0.03 0.04 -0.04 2.03 1.99 3sdpA1 PRO 5 HG3 -0.01 -0.02 0.03 -0.04 2.03 2.00 3sdpA1 PRO 5 HD2 0.00 -0.02 0.01 -0.04 3.68 3.64 3sdpA1 PRO 5 HD3 -0.01 -0.01 0.04 -0.04 3.65 3.63 3sdpA1 PRO 6 HA -0.07 0.06 0.70 -0.51 4.44 4.62 3sdpA1 PRO 6 HB2 -0.05 0.06 -0.06 -0.04 2.28 2.20 3sdpA1 PRO 6 HB3 -0.11 0.01 0.03 -0.04 2.02 1.90 3sdpA1 PRO 6 HG2 -0.28 0.00 0.10 -0.04 2.03 1.81 3sdpA1 PRO 6 HG3 -0.16 0.08 0.03 -0.04 2.03 1.93 3sdpA1 PRO 6 HD2 -0.12 0.06 0.14 -0.04 3.68 3.72 3sdpA1 PRO 6 HD3 -0.08 0.15 0.14 -0.04 3.65 3.82 3sdpA1 LEU 7 H -0.01 0.12 0.24 -0.55 8.37 8.17 3sdpA1 LEU 7 HA -0.41 0.12 0.68 -0.75 4.35 3.98 3sdpA1 LEU 7 HB2 -0.09 0.02 -0.24 -0.04 1.64 1.28 3sdpA1 LEU 7 HB3 -0.00 -0.01 -0.03 -0.04 1.64 1.56 3sdpA1 LEU 7 HG -0.16 0.04 0.04 -0.04 1.64 1.52 3sdpA1 LEU 7 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 3sdpA1 LEU 7 HD23 -0.00 -0.01 0.09 -0.04 0.89 0.93 3sdpA1 PRO 8 HA 0.30 0.22 0.87 -0.51 4.44 5.32 3sdpA1 PRO 8 HB2 0.44 0.06 -0.02 -0.04 2.28 2.72 3sdpA1 PRO 8 HB3 0.20 0.05 0.04 -0.04 2.02 2.27 3sdpA1 PRO 8 HG2 0.19 0.09 0.03 -0.04 2.03 2.30 3sdpA1 PRO 8 HG3 0.12 0.07 0.08 -0.04 2.03 2.26 3sdpA1 PRO 8 HD2 0.15 0.23 0.16 -0.04 3.68 4.18 3sdpA1 PRO 8 HD3 0.04 -2.40 0.48 -0.04 3.65 1.73 3sdpA1 TYR 9 H 0.30 0.27 0.20 -0.55 8.29 8.51 3sdpA1 TYR 9 HA 0.47 0.03 0.62 -0.75 4.56 4.93 3sdpA1 TYR 9 HB2 -0.01 0.09 -0.45 -0.04 3.06 2.65 3sdpA1 TYR 9 HB3 -0.17 0.09 0.05 -0.04 2.98 2.90 3sdpA1 TYR 9 HD2 -0.07 0.05 0.05 -0.04 7.15 7.15 3sdpA1 TYR 9 HE2 -0.04 -0.07 -0.22 -0.04 6.85 6.48 3sdpA1 ALA 10 H -0.78 0.17 0.15 -0.55 8.40 7.38 3sdpA1 ALA 10 HA -0.61 0.05 0.44 -0.75 4.34 3.46 3sdpA1 ALA 10 HB3 -0.85 0.02 0.11 -0.04 1.41 0.64 3sdpA1 HIS 11 H -1.50 0.07 -0.31 -0.55 8.41 6.13 3sdpA1 HIS 11 HA -0.22 0.12 0.65 -0.75 4.63 4.42 3sdpA1 HIS 11 HB2 -0.23 -0.12 0.21 -0.04 3.26 3.08 3sdpA1 HIS 11 HB3 -0.25 0.05 0.05 -0.04 3.20 3.00 3sdpA1 HIS 11 HD2 -0.44 0.25 -0.12 -0.04 6.97 6.61 3sdpA1 HIS 11 HE1 -0.42 0.44 0.16 -0.04 7.75 7.89 3sdpA1 ASP 12 H 0.03 0.17 0.15 -0.55 8.40 8.20 3sdpA1 ASP 12 HA 0.09 0.15 0.65 -0.75 4.63 4.77 3sdpA1 ASP 12 HB2 0.01 -0.01 -0.01 -0.04 2.71 2.65 3sdpA1 ASP 12 HB3 0.03 0.08 0.03 -0.04 2.70 2.79 3sdpA1 ALA 13 H 0.12 0.12 0.11 -0.55 8.40 8.21 3sdpA1 ALA 13 HA 0.28 -0.04 0.47 -0.75 4.34 4.30 3sdpA1 ALA 13 HB3 0.05 -0.01 0.10 -0.04 1.41 1.51 3sdpA1 LEU 14 H 0.16 0.04 0.24 -0.55 8.37 8.27 3sdpA1 LEU 14 HA 0.02 0.09 0.25 -0.75 4.35 3.96 3sdpA1 LEU 14 HB2 0.08 -0.04 0.26 -0.04 1.64 1.90 3sdpA1 LEU 14 HB3 0.05 -0.09 0.43 -0.04 1.64 1.99 3sdpA1 LEU 14 HG -0.03 0.04 -0.00 -0.04 1.64 1.60 3sdpA1 LEU 14 HD13 -0.07 0.02 0.01 -0.04 0.93 0.85 3sdpA1 LEU 14 HD23 0.08 -0.08 0.05 -0.04 0.89 0.91 3sdpA1 GLN 15 H 0.03 0.18 -0.03 -0.55 8.47 8.11 3sdpA1 GLN 15 HA 0.00 -0.04 0.27 -0.75 4.36 3.84 3sdpA1 GLN 15 HB2 -0.01 0.55 0.75 -0.04 2.15 3.41 3sdpA1 GLN 15 HB3 -0.02 -0.04 0.05 -0.04 2.02 1.97 3sdpA1 GLN 15 HG2 -0.02 -0.07 0.03 -0.04 2.40 2.29 3sdpA1 GLN 15 HG3 -0.01 0.02 0.10 -0.04 2.39 2.45 3sdpA1 GLN 15 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.90 3sdpA1 GLN 15 HE22 -0.02 -0.02 0.00 -0.04 7.69 7.61 3sdpA1 PRO 16 HA -0.09 0.18 0.49 -0.51 4.44 4.50 3sdpA1 PRO 16 HB2 -0.44 0.08 -0.10 -0.04 2.28 1.77 3sdpA1 PRO 16 HB3 -0.20 0.04 0.07 -0.04 2.02 1.89 3sdpA1 PRO 16 HG2 -0.04 0.09 0.04 -0.04 2.03 2.09 3sdpA1 PRO 16 HG3 -0.06 0.05 0.04 -0.04 2.03 2.02 3sdpA1 PRO 16 HD2 -0.00 0.08 0.08 -0.04 3.68 3.80 3sdpA1 PRO 16 HD3 -0.02 0.18 0.12 -0.04 3.65 3.89 3sdpA1 HIS 17 H 0.09 -0.17 0.00 -0.55 8.41 7.78 3sdpA1 HIS 17 HA 0.04 0.24 0.86 -0.75 4.63 5.02 3sdpA1 HIS 17 HB2 0.03 -0.02 -0.08 -0.04 3.26 3.15 3sdpA1 HIS 17 HB3 0.06 0.05 0.02 -0.04 3.20 3.29 3sdpA1 HIS 17 HD2 -0.01 -0.05 -0.09 -0.04 6.97 6.77 3sdpA1 HIS 17 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.71 3sdpA1 ILE 18 H 0.13 -0.13 -0.01 -0.55 8.25 7.69 3sdpA1 ILE 18 HA 0.14 0.10 0.60 -0.75 4.18 4.27 3sdpA1 ILE 18 HB 0.13 -0.02 0.12 -0.04 1.89 2.07 3sdpA1 ILE 18 HG12 0.18 0.08 0.09 -0.04 1.49 1.80 3sdpA1 ILE 18 HG13 0.16 -0.02 -0.50 -0.04 1.21 0.80 3sdpA1 ILE 18 HG23 0.20 0.01 -0.06 -0.04 0.93 1.04 3sdpA1 ILE 18 HD13 0.19 0.02 -0.05 -0.04 0.88 1.00 3sdpA1 SER 19 H 0.09 0.15 -0.04 -0.55 8.46 8.11 3sdpA1 SER 19 HA 0.03 0.28 0.31 -0.75 4.49 4.36 3sdpA1 SER 19 HB2 0.04 -0.10 -0.21 -0.04 3.95 3.64 3sdpA1 SER 19 HB3 -0.00 -0.15 0.10 -0.04 3.93 3.84 3sdpA1 LYS 20 H 0.01 0.16 0.12 -0.55 8.42 8.16 3sdpA1 LYS 20 HA 0.04 0.21 0.42 -0.75 4.32 4.23 3sdpA1 LYS 20 HB2 0.01 0.06 0.01 -0.04 1.87 1.91 3sdpA1 LYS 20 HB3 -0.00 0.01 0.01 -0.04 1.79 1.76 3sdpA1 LYS 20 HG2 0.01 -0.14 0.11 -0.04 1.46 1.40 3sdpA1 LYS 20 HG3 0.03 0.46 -0.03 -0.04 1.46 1.87 3sdpA1 LYS 20 HD2 0.00 0.04 0.01 -0.04 1.69 1.69 3sdpA1 LYS 20 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.58 3sdpA1 LYS 20 HE2 0.00 0.02 0.03 -0.04 2.99 3.00 3sdpA1 LYS 20 HE3 0.00 -0.05 0.04 -0.04 2.99 2.93 3sdpA1 GLU 21 H -0.00 0.08 -0.00 -0.55 8.60 8.13 3sdpA1 GLU 21 HA -0.01 0.19 0.67 -0.75 4.29 4.39 3sdpA1 GLU 21 HB2 0.27 0.05 0.22 -0.04 2.09 2.59 3sdpA1 GLU 21 HB3 0.05 0.09 0.06 -0.04 1.99 2.14 3sdpA1 GLU 21 HG2 -0.09 0.04 0.03 -0.04 2.34 2.28 3sdpA1 GLU 21 HG3 -0.17 -0.08 -0.02 -0.04 2.34 2.03 3sdpA1 THR 22 H 0.09 0.05 -0.81 -0.55 8.28 7.06 3sdpA1 THR 22 HA 0.19 0.24 0.76 -0.75 4.39 4.83 3sdpA1 THR 22 HB 0.16 0.08 -0.14 -0.04 4.32 4.37 3sdpA1 THR 22 HG23 0.26 0.05 -0.15 -0.04 1.22 1.33 3sdpA1 LEU 23 H 0.12 0.17 -0.16 -0.55 8.37 7.95 3sdpA1 LEU 23 HA 0.11 0.08 0.48 -0.75 4.35 4.27 3sdpA1 LEU 23 HB2 0.13 0.02 0.16 -0.04 1.64 1.92 3sdpA1 LEU 23 HB3 0.18 0.07 0.13 -0.04 1.64 1.97 3sdpA1 LEU 23 HG 0.18 0.05 -0.05 -0.04 1.64 1.79 3sdpA1 LEU 23 HD13 0.27 -0.12 0.14 -0.04 0.93 1.18 3sdpA1 LEU 23 HD23 0.28 0.02 -0.11 -0.04 0.89 1.04 3sdpA1 GLU 24 H 0.00 -0.00 -0.36 -0.55 8.60 7.70 3sdpA1 GLU 24 HA -0.11 0.19 0.64 -0.75 4.29 4.26 3sdpA1 GLU 24 HB2 -0.29 -0.10 0.20 -0.04 2.09 1.87 3sdpA1 GLU 24 HB3 -0.62 0.04 0.00 -0.04 1.99 1.37 3sdpA1 GLU 24 HG2 -0.23 -0.01 0.01 -0.04 2.34 2.06 3sdpA1 GLU 24 HG3 -0.16 0.03 0.05 -0.04 2.34 2.22 3sdpA1 TYR 25 H -0.06 0.07 -0.27 -0.55 8.29 7.48 3sdpA1 TYR 25 HA -0.02 0.09 0.07 -0.75 4.56 3.94 3sdpA1 TYR 25 HB2 0.02 0.08 0.02 -0.04 3.06 3.14 3sdpA1 TYR 25 HB3 -0.02 0.02 -0.06 -0.04 2.98 2.88 3sdpA1 TYR 25 HD2 -0.02 0.22 -0.01 -0.04 7.15 7.29 3sdpA1 TYR 25 HE2 -0.04 -0.01 0.02 -0.04 6.85 6.78 3sdpA1 HIS 26 H 0.24 0.74 -0.04 -0.55 8.41 8.81 3sdpA1 HIS 26 HA -0.08 0.05 0.42 -0.75 4.63 4.27 3sdpA1 HIS 26 HB2 0.16 0.17 0.12 -0.04 3.26 3.67 3sdpA1 HIS 26 HB3 0.14 -0.03 -0.03 -0.04 3.20 3.24 3sdpA1 HIS 26 HD2 0.30 0.02 -0.04 -0.04 6.97 7.20 3sdpA1 HIS 26 HE1 0.26 -0.05 -0.06 -0.04 7.75 7.86 3sdpA1 HIS 27 H 0.10 0.23 -0.44 -0.55 8.41 7.76 3sdpA1 HIS 27 HA -0.17 0.09 0.53 -0.75 4.63 4.32 3sdpA1 HIS 27 HB2 -0.45 -0.08 0.08 -0.04 3.26 2.77 3sdpA1 HIS 27 HB3 -0.32 0.46 0.14 -0.04 3.20 3.44 3sdpA1 HIS 27 HD2 -0.37 -0.02 0.06 -0.04 6.97 6.59 3sdpA1 HIS 27 HE1 0.04 0.05 -0.14 -0.04 7.75 7.65 3sdpA1 ASP 28 H -0.07 0.26 -0.39 -0.55 8.40 7.65 3sdpA1 ASP 28 HA -0.13 0.05 0.82 -0.75 4.63 4.61 3sdpA1 ASP 28 HB2 -0.08 0.20 0.00 -0.04 2.71 2.79 3sdpA1 ASP 28 HB3 -0.07 -0.01 -0.04 -0.04 2.70 2.53 3sdpA1 LYS 29 H -0.12 0.18 -0.35 -0.55 8.42 7.58 3sdpA1 LYS 29 HA -0.30 0.01 0.36 -0.75 4.32 3.64 3sdpA1 LYS 29 HB2 -0.25 0.23 0.18 -0.04 1.87 1.99 3sdpA1 LYS 29 HB3 -0.34 0.11 0.17 -0.04 1.79 1.70 3sdpA1 LYS 29 HG2 -1.10 -0.05 -0.03 -0.04 1.46 0.24 3sdpA1 LYS 29 HG3 -0.62 -0.00 -0.02 -0.04 1.46 0.77 3sdpA1 LYS 29 HD2 -0.29 0.02 -0.04 -0.04 1.69 1.35 3sdpA1 LYS 29 HD3 -0.36 -0.09 -0.03 -0.04 1.68 1.16 3sdpA1 LYS 29 HE2 -0.22 0.04 0.02 -0.04 2.99 2.79 3sdpA1 LYS 29 HE3 -0.09 -0.02 -0.02 -0.04 2.99 2.82 3sdpA1 HIS 30 H -0.18 0.24 -0.24 -0.55 8.41 7.68 3sdpA1 HIS 30 HA -0.06 0.02 0.31 -0.75 4.63 4.14 3sdpA1 HIS 30 HB2 -0.29 0.07 0.13 -0.04 3.26 3.13 3sdpA1 HIS 30 HB3 -0.44 0.12 -0.00 -0.04 3.20 2.84 3sdpA1 HIS 30 HD2 -0.30 0.01 -0.00 -0.04 6.97 6.63 3sdpA1 HIS 30 HE1 -0.02 0.05 0.11 -0.04 7.75 7.84 3sdpA1 HIS 31 H -0.25 0.28 -0.27 -0.55 8.41 7.63 3sdpA1 HIS 31 HA -0.33 0.14 0.44 -0.75 4.63 4.13 3sdpA1 HIS 31 HB2 -0.31 -0.02 0.38 -0.04 3.26 3.28 3sdpA1 HIS 31 HB3 -0.22 -0.24 0.26 -0.04 3.20 2.95 3sdpA1 HIS 31 HD2 -0.27 -0.08 -0.02 -0.04 6.97 6.56 3sdpA1 HIS 31 HE1 -0.33 -0.09 -0.24 -0.04 7.75 7.05 3sdpA1 ASN 32 H -0.03 0.12 0.12 -0.55 8.53 8.19 3sdpA1 ASN 32 HA -0.08 0.05 0.28 -0.75 4.76 4.26 3sdpA1 ASN 32 HB2 -0.06 0.00 0.13 -0.04 2.88 2.91 3sdpA1 ASN 32 HB3 -0.08 0.00 0.13 -0.04 2.79 2.80 3sdpA1 ASN 32 HD21 -0.04 -0.03 -0.06 -0.04 7.03 6.86 3sdpA1 ASN 32 HD22 -0.04 -0.01 -0.02 -0.04 7.74 7.62 3sdpA1 THR 33 H -0.13 0.16 -1.16 -0.55 8.28 6.60 3sdpA1 THR 33 HA -0.10 0.04 0.73 -0.75 4.39 4.31 3sdpA1 THR 33 HB -0.39 0.50 0.22 -0.04 4.32 4.62 3sdpA1 THR 33 HG23 -0.24 -0.06 -0.03 -0.04 1.22 0.85 3sdpA1 TYR 34 H -0.18 0.45 -0.06 -0.55 8.29 7.95 3sdpA1 TYR 34 HA -0.03 -0.02 0.69 -0.75 4.56 4.45 3sdpA1 TYR 34 HB2 -0.05 0.67 0.38 -0.04 3.06 4.02 3sdpA1 TYR 34 HB3 -0.01 -0.16 0.30 -0.04 2.98 3.07 3sdpA1 TYR 34 HD2 -0.06 -0.01 0.05 -0.04 7.15 7.09 3sdpA1 TYR 34 HE2 -0.42 -0.04 -0.07 -0.04 6.85 6.27 3sdpA1 VAL 35 H 0.01 0.41 -1.20 -0.55 8.24 6.90 3sdpA1 VAL 35 HA -0.01 0.09 0.43 -0.75 4.13 3.88 3sdpA1 VAL 35 HB -0.05 0.05 -0.13 -0.04 2.12 1.95 3sdpA1 VAL 35 HG13 -0.02 0.02 -0.24 -0.04 0.97 0.69 3sdpA1 VAL 35 HG23 -0.04 -0.02 0.03 -0.04 0.95 0.88 3sdpA1 VAL 36 H 0.06 0.16 -0.53 -0.55 8.24 7.37 3sdpA1 VAL 36 HA -0.01 0.07 0.48 -0.75 4.13 3.92 3sdpA1 VAL 36 HB 0.06 0.03 0.08 -0.04 2.12 2.25 3sdpA1 VAL 36 HG13 -0.00 0.01 0.02 -0.04 0.97 0.95 3sdpA1 VAL 36 HG23 0.04 0.06 0.09 -0.04 0.95 1.09 3sdpA1 ASN 37 H 0.02 0.28 -0.26 -0.55 8.53 8.02 3sdpA1 ASN 37 HA -0.03 0.11 0.26 -0.75 4.76 4.34 3sdpA1 ASN 37 HB2 0.02 0.01 0.01 -0.04 2.88 2.88 3sdpA1 ASN 37 HB3 0.02 0.03 0.13 -0.04 2.79 2.92 3sdpA1 ASN 37 HD21 0.05 0.02 -0.05 -0.04 7.03 7.01 3sdpA1 ASN 37 HD22 0.03 0.03 -0.01 -0.04 7.74 7.75 3sdpA1 LEU 38 H -0.00 0.16 -0.11 -0.55 8.37 7.87 3sdpA1 LEU 38 HA 0.01 0.01 0.41 -0.75 4.35 4.02 3sdpA1 LEU 38 HB2 -0.02 0.11 0.05 -0.04 1.64 1.74 3sdpA1 LEU 38 HB3 -0.01 0.00 0.04 -0.04 1.64 1.64 3sdpA1 LEU 38 HG -0.02 0.02 0.04 -0.04 1.64 1.64 3sdpA1 LEU 38 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 3sdpA1 LEU 38 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.88 3sdpA1 ASN 39 H -0.03 0.23 -0.86 -0.55 8.53 7.33 3sdpA1 ASN 39 HA -0.02 0.03 0.56 -0.75 4.76 4.57 3sdpA1 ASN 39 HB2 -0.05 0.28 0.10 -0.04 2.88 3.17 3sdpA1 ASN 39 HB3 -0.04 -0.08 -0.04 -0.04 2.79 2.58 3sdpA1 ASN 39 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.92 3sdpA1 ASN 39 HD22 -0.02 -0.01 0.03 -0.04 7.74 7.70 3sdpA1 ASN 40 H -0.09 0.57 -0.13 -0.55 8.53 8.34 3sdpA1 ASN 40 HA -0.08 0.05 0.64 -0.75 4.76 4.62 3sdpA1 ASN 40 HB2 -0.35 -0.06 0.12 -0.04 2.88 2.54 3sdpA1 ASN 40 HB3 -0.18 0.00 -0.13 -0.04 2.79 2.44 3sdpA1 ASN 40 HD21 -0.93 -0.10 -0.06 -0.04 7.03 5.89 3sdpA1 ASN 40 HD22 -1.42 0.00 0.27 -0.04 7.74 6.55 3sdpA1 LEU 41 H 0.02 0.08 -0.21 -0.55 8.37 7.72 3sdpA1 LEU 41 HA 0.24 0.12 0.86 -0.75 4.35 4.81 3sdpA1 LEU 41 HB2 0.04 0.03 0.01 -0.04 1.64 1.68 3sdpA1 LEU 41 HB3 0.08 -0.02 -0.06 -0.04 1.64 1.60 3sdpA1 LEU 41 HG 0.07 0.01 -0.30 -0.04 1.64 1.37 3sdpA1 LEU 41 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 3sdpA1 LEU 41 HD23 0.21 0.05 0.04 -0.04 0.89 1.15 3sdpA1 VAL 42 H 0.06 0.12 0.10 -0.55 8.24 7.97 3sdpA1 VAL 42 HA 0.07 0.14 0.64 -0.75 4.13 4.22 3sdpA1 VAL 42 HB 0.04 0.02 0.16 -0.04 2.12 2.30 3sdpA1 VAL 42 HG13 0.03 -0.00 -0.06 -0.04 0.97 0.89 3sdpA1 VAL 42 HG23 0.05 -0.03 0.00 -0.04 0.95 0.94 3sdpA1 PRO 43 HA 0.02 0.00 0.38 -0.51 4.44 4.33 3sdpA1 PRO 43 HB2 0.01 -0.08 0.02 -0.04 2.28 2.19 3sdpA1 PRO 43 HB3 0.00 0.08 0.08 -0.04 2.02 2.15 3sdpA1 PRO 43 HG2 0.01 -0.18 -0.18 -0.04 2.03 1.65 3sdpA1 PRO 43 HG3 0.00 0.13 0.12 -0.04 2.03 2.25 3sdpA1 PRO 43 HD2 0.04 -0.88 0.33 -0.04 3.68 3.12 3sdpA1 PRO 43 HD3 0.02 0.17 0.19 -0.04 3.65 3.98 3sdpA1 GLY 44 H 0.04 0.05 -0.15 -0.55 8.43 7.83 3sdpA1 GLY 44 HA2 0.02 0.06 0.65 -0.51 4.01 4.23 3sdpA1 GLY 44 HA3 0.04 -0.12 0.20 -0.51 4.01 3.62 3sdpA1 THR 45 H 0.07 0.16 -0.65 -0.55 8.28 7.31 3sdpA1 THR 45 HA 0.03 0.09 0.39 -0.75 4.39 4.14 3sdpA1 THR 45 HB 0.00 -0.09 0.05 -0.04 4.32 4.24 3sdpA1 THR 45 HG23 0.01 0.08 0.14 -0.04 1.22 1.41 3sdpA1 PRO 46 HA 0.05 0.12 0.27 -0.51 4.44 4.37 3sdpA1 PRO 46 HB2 -0.04 -0.11 0.16 -0.04 2.28 2.26 3sdpA1 PRO 46 HB3 0.33 0.06 0.13 -0.04 2.02 2.50 3sdpA1 PRO 46 HG2 0.88 0.02 0.03 -0.04 2.03 2.91 3sdpA1 PRO 46 HG3 1.49 0.08 0.07 -0.04 2.03 3.62 3sdpA1 PRO 46 HD2 0.28 0.84 -0.26 -0.04 3.68 4.50 3sdpA1 PRO 46 HD3 0.30 -0.04 0.23 -0.04 3.65 4.10 3sdpA1 GLU 47 H -0.51 0.17 0.11 -0.55 8.60 7.82 3sdpA1 GLU 47 HA -0.19 0.17 0.58 -0.75 4.29 4.09 3sdpA1 GLU 47 HB2 -0.32 0.05 0.18 -0.04 2.09 1.96 3sdpA1 GLU 47 HB3 -0.28 0.00 0.12 -0.04 1.99 1.79 3sdpA1 GLU 47 HG2 -0.60 -0.01 0.05 -0.04 2.34 1.73 3sdpA1 GLU 47 HG3 -1.86 -0.01 -0.10 -0.04 2.34 0.33 3sdpA1 PHE 48 H -0.10 0.00 -1.04 -0.55 8.34 6.65 3sdpA1 PHE 48 HA -0.00 0.15 0.44 -0.75 4.62 4.46 3sdpA1 PHE 48 HB2 0.11 0.13 0.03 -0.04 3.15 3.38 3sdpA1 PHE 48 HB3 0.04 0.00 0.12 -0.04 3.06 3.18 3sdpA1 PHE 48 HD2 -0.09 0.11 -0.05 -0.04 7.28 7.22 3sdpA1 PHE 48 HE2 -0.38 -0.01 -0.05 -0.04 7.38 6.89 3sdpA1 PHE 48 HZ -0.27 0.06 -0.18 -0.04 7.32 6.89 3sdpA1 GLU 49 H 0.02 0.09 -0.54 -0.55 8.60 7.62 3sdpA1 GLU 49 HA 0.08 0.05 0.46 -0.75 4.29 4.12 3sdpA1 GLU 49 HB2 0.02 -0.05 0.13 -0.04 2.09 2.15 3sdpA1 GLU 49 HB3 0.04 -0.06 0.06 -0.04 1.99 1.98 3sdpA1 GLU 49 HG2 0.06 0.02 0.15 -0.04 2.34 2.53 3sdpA1 GLU 49 HG3 0.03 0.15 0.11 -0.04 2.34 2.58 3sdpA1 GLY 50 H 0.07 0.14 0.07 -0.55 8.43 8.16 3sdpA1 GLY 50 HA2 0.04 -0.02 0.20 -0.51 4.01 3.72 3sdpA1 GLY 50 HA3 0.03 0.08 0.50 -0.51 4.01 4.12 3sdpA1 LYS 51 H 0.04 0.02 -0.02 -0.55 8.42 7.90 3sdpA1 LYS 51 HA 0.04 -0.05 0.34 -0.75 4.32 3.90 3sdpA1 LYS 51 HB2 0.12 0.42 0.54 -0.04 1.87 2.90 3sdpA1 LYS 51 HB3 0.08 -0.11 -0.02 -0.04 1.79 1.69 3sdpA1 LYS 51 HG2 0.04 -0.06 -0.04 -0.04 1.46 1.35 3sdpA1 LYS 51 HG3 0.04 0.10 -0.33 -0.04 1.46 1.23 3sdpA1 LYS 51 HD2 0.31 0.02 -0.09 -0.04 1.69 1.89 3sdpA1 LYS 51 HD3 0.21 -0.09 -0.18 -0.04 1.68 1.57 3sdpA1 LYS 51 HE2 -0.08 0.13 -0.05 -0.04 2.99 2.95 3sdpA1 LYS 51 HE3 0.04 -0.12 -0.11 -0.04 2.99 2.76 3sdpA1 THR 52 H 0.04 0.06 0.07 -0.55 8.28 7.90 3sdpA1 THR 52 HA 0.06 0.08 0.43 -0.75 4.39 4.20 3sdpA1 THR 52 HB 0.04 -0.02 0.11 -0.04 4.32 4.41 3sdpA1 THR 52 HG23 0.06 0.00 -0.19 -0.04 1.22 1.05 3sdpA1 LEU 53 H 0.09 0.08 0.12 -0.55 8.37 8.12 3sdpA1 LEU 53 HA 0.16 0.07 0.32 -0.75 4.35 4.14 3sdpA1 LEU 53 HB2 0.41 0.03 0.14 -0.04 1.64 2.18 3sdpA1 LEU 53 HB3 0.18 0.02 0.08 -0.04 1.64 1.88 3sdpA1 LEU 53 HG 0.16 -0.04 -0.28 -0.04 1.64 1.44 3sdpA1 LEU 53 HD13 0.35 0.08 -0.05 -0.04 0.93 1.26 3sdpA1 LEU 53 HD23 0.29 0.02 -0.03 -0.04 0.89 1.12 3sdpA1 GLU 54 H 0.36 0.13 0.08 -0.55 8.60 8.62 3sdpA1 GLU 54 HA 0.06 0.13 1.05 -0.75 4.29 4.77 3sdpA1 GLU 54 HB2 0.50 -0.04 0.08 -0.04 2.09 2.59 3sdpA1 GLU 54 HB3 -0.07 0.08 0.03 -0.04 1.99 1.99 3sdpA1 GLU 54 HG2 0.08 0.05 0.12 -0.04 2.34 2.54 3sdpA1 GLU 54 HG3 0.15 0.19 -0.06 -0.04 2.34 2.58 3sdpA1 GLU 55 H 0.01 0.55 -0.19 -0.55 8.60 8.43 3sdpA1 GLU 55 HA -0.08 0.09 0.42 -0.75 4.29 3.96 3sdpA1 GLU 55 HB2 0.02 0.43 -0.11 -0.04 2.09 2.39 3sdpA1 GLU 55 HB3 0.04 0.01 -0.15 -0.04 1.99 1.84 3sdpA1 GLU 55 HG2 0.01 -0.01 0.01 -0.04 2.34 2.31 3sdpA1 GLU 55 HG3 -0.02 0.01 0.05 -0.04 2.34 2.34 3sdpA1 ILE 56 H -0.04 0.12 -0.21 -0.55 8.25 7.58 3sdpA1 ILE 56 HA -0.19 -0.00 0.54 -0.75 4.18 3.77 3sdpA1 ILE 56 HB -0.06 0.00 0.25 -0.04 1.89 2.04 3sdpA1 ILE 56 HG12 0.13 0.04 0.03 -0.04 1.49 1.64 3sdpA1 ILE 56 HG13 0.05 -0.12 -0.01 -0.04 1.21 1.09 3sdpA1 ILE 56 HG23 -0.45 0.00 0.02 -0.04 0.93 0.47 3sdpA1 ILE 56 HD13 0.08 0.07 0.07 -0.04 0.88 1.06 3sdpA1 VAL 57 H -0.17 -0.11 -0.07 -0.55 8.24 7.34 3sdpA1 VAL 57 HA -0.18 -0.02 0.28 -0.75 4.13 3.46 3sdpA1 VAL 57 HB -0.28 0.09 -0.47 -0.04 2.12 1.42 3sdpA1 VAL 57 HG13 -0.35 0.02 -0.25 -0.04 0.97 0.35 3sdpA1 VAL 57 HG23 -0.23 0.14 0.09 -0.04 0.95 0.91 3sdpA1 LYS 58 H -0.16 0.17 -0.22 -0.55 8.42 7.66 3sdpA1 LYS 58 HA -0.14 0.16 0.48 -0.75 4.32 4.06 3sdpA1 LYS 58 HB2 -0.10 0.02 0.10 -0.04 1.87 1.85 3sdpA1 LYS 58 HB3 -0.09 0.04 -0.02 -0.04 1.79 1.68 3sdpA1 LYS 58 HG2 -0.15 0.15 0.02 -0.04 1.46 1.43 3sdpA1 LYS 58 HG3 -0.23 -0.08 -0.14 -0.04 1.46 0.97 3sdpA1 LYS 58 HD2 -0.17 0.01 0.01 -0.04 1.69 1.50 3sdpA1 LYS 58 HD3 -0.10 -0.04 0.01 -0.04 1.68 1.50 3sdpA1 LYS 58 HE2 -0.14 0.08 0.01 -0.04 2.99 2.91 3sdpA1 LYS 58 HE3 -0.22 -0.01 -0.01 -0.04 2.99 2.71 3sdpA1 SER 59 H -0.04 0.03 0.13 -0.55 8.46 8.03 3sdpA1 SER 59 HA 0.02 0.22 0.73 -0.75 4.49 4.70 3sdpA1 SER 59 HB2 0.19 0.15 0.23 -0.04 3.95 4.48 3sdpA1 SER 59 HB3 0.53 -0.04 -0.02 -0.04 3.93 4.35 3sdpA1 SER 60 H -0.15 -0.31 -0.04 -0.55 8.46 7.42 3sdpA1 SER 60 HA -0.27 0.07 0.20 -0.75 4.49 3.73 3sdpA1 SER 60 HB2 -0.61 -0.04 -0.02 -0.04 3.95 3.23 3sdpA1 SER 60 HB3 -0.26 -0.01 -0.18 -0.04 3.93 3.44 3sdpA1 SER 61 H -0.25 0.22 0.02 -0.55 8.46 7.90 3sdpA1 SER 61 HA -0.05 0.13 0.71 -0.75 4.49 4.53 3sdpA1 SER 61 HB2 -0.03 0.10 0.03 -0.04 3.95 4.00 3sdpA1 SER 61 HB3 -0.02 -0.01 0.20 -0.04 3.93 4.05 3sdpA1 GLY 62 H -0.02 0.25 0.00 -0.55 8.43 8.12 3sdpA1 GLY 62 HA2 0.08 -0.09 0.14 -0.51 4.01 3.63 3sdpA1 GLY 62 HA3 0.03 0.05 0.45 -0.51 4.01 4.03 3sdpA1 GLY 63 H 0.07 0.27 0.11 -0.55 8.43 8.33 3sdpA1 GLY 63 HA2 0.10 0.08 0.36 -0.51 4.01 4.04 3sdpA1 GLY 63 HA3 0.08 0.12 0.49 -0.51 4.01 4.20 3sdpA1 ILE 64 H 0.08 0.38 0.30 -0.55 8.25 8.46 3sdpA1 ILE 64 HA 0.05 0.14 0.44 -0.75 4.18 4.06 3sdpA1 ILE 64 HB -0.02 0.03 0.11 -0.04 1.89 1.97 3sdpA1 ILE 64 HG12 0.01 0.04 0.02 -0.04 1.49 1.52 3sdpA1 ILE 64 HG13 0.04 -0.01 -0.04 -0.04 1.21 1.16 3sdpA1 ILE 64 HG23 -0.08 0.02 -0.06 -0.04 0.93 0.77 3sdpA1 ILE 64 HD13 0.04 -0.00 0.07 -0.04 0.88 0.95 3sdpA1 PHE 65 H 0.15 0.34 -0.26 -0.55 8.34 8.01 3sdpA1 PHE 65 HA -0.06 0.23 0.40 -0.75 4.62 4.43 3sdpA1 PHE 65 HB2 -0.03 0.19 0.19 -0.04 3.15 3.45 3sdpA1 PHE 65 HB3 -0.13 -0.11 -0.25 -0.04 3.06 2.53 3sdpA1 PHE 65 HD2 -0.09 -0.03 0.09 -0.04 7.28 7.22 3sdpA1 PHE 65 HE2 0.06 0.02 0.10 -0.04 7.38 7.51 3sdpA1 PHE 65 HZ 0.22 -0.04 0.05 -0.04 7.32 7.51 3sdpA1 ASN 66 H 0.10 -0.17 -0.58 -0.55 8.53 7.33 3sdpA1 ASN 66 HA -0.02 0.08 0.54 -0.75 4.76 4.61 3sdpA1 ASN 66 HB2 0.03 -0.40 0.31 -0.04 2.88 2.78 3sdpA1 ASN 66 HB3 0.04 0.12 0.27 -0.04 2.79 3.18 3sdpA1 ASN 66 HD21 -0.04 0.23 0.03 -0.04 7.03 7.20 3sdpA1 ASN 66 HD22 0.01 -0.07 0.05 -0.04 7.74 7.69 3sdpA1 ASN 67 H 0.02 0.18 -0.66 -0.55 8.53 7.52 3sdpA1 ASN 67 HA -0.11 0.14 0.52 -0.75 4.76 4.55 3sdpA1 ASN 67 HB2 0.02 0.58 -0.23 -0.04 2.88 3.20 3sdpA1 ASN 67 HB3 0.00 -0.04 -0.09 -0.04 2.79 2.62 3sdpA1 ASN 67 HD21 0.24 0.01 0.07 -0.04 7.03 7.31 3sdpA1 ASN 67 HD22 -0.32 -0.10 0.15 -0.04 7.74 7.42 3sdpA1 ALA 68 H 0.01 0.04 0.24 -0.55 8.40 8.14 3sdpA1 ALA 68 HA 0.04 0.13 0.53 -0.75 4.34 4.28 3sdpA1 ALA 68 HB3 -0.03 0.06 0.19 -0.04 1.41 1.58 3sdpA1 ALA 69 H -0.03 0.00 -0.03 -0.55 8.40 7.79 3sdpA1 ALA 69 HA -0.05 0.07 0.33 -0.75 4.34 3.93 3sdpA1 ALA 69 HB3 -0.06 0.08 0.05 -0.04 1.41 1.44 3sdpA1 GLN 70 H -0.05 -0.01 -0.69 -0.55 8.47 7.17 3sdpA1 GLN 70 HA 0.05 0.02 0.40 -0.75 4.36 4.07 3sdpA1 GLN 70 HB2 -0.34 0.00 0.04 -0.04 2.15 1.82 3sdpA1 GLN 70 HB3 -0.88 0.05 -0.06 -0.04 2.02 1.09 3sdpA1 GLN 70 HG2 0.07 -0.06 0.03 -0.04 2.40 2.39 3sdpA1 GLN 70 HG3 -0.18 0.04 0.03 -0.04 2.39 2.24 3sdpA1 GLN 70 HE21 -1.06 -0.06 -0.04 -0.04 6.97 5.77 3sdpA1 GLN 70 HE22 -0.32 0.00 -0.05 -0.04 7.69 7.28 3sdpA1 VAL 71 H 0.00 0.61 -0.05 -0.55 8.24 8.25 3sdpA1 VAL 71 HA 0.25 0.08 0.55 -0.75 4.13 4.25 3sdpA1 VAL 71 HB 0.12 -0.03 0.17 -0.04 2.12 2.35 3sdpA1 VAL 71 HG13 0.05 0.00 0.03 -0.04 0.97 1.02 3sdpA1 VAL 71 HG23 0.03 0.10 0.19 -0.04 0.95 1.23 3sdpA1 TRP 72 H 0.27 0.53 -0.08 -0.55 7.97 8.14 3sdpA1 TRP 72 HA 0.02 -0.01 0.37 -0.75 4.62 4.25 3sdpA1 TRP 72 HB2 -0.03 0.03 0.08 -0.04 3.23 3.27 3sdpA1 TRP 72 HB3 -0.06 0.24 0.14 -0.04 3.23 3.52 3sdpA1 TRP 72 HD1 0.03 0.01 -0.48 -0.04 7.22 6.74 3sdpA1 TRP 72 HE1 -0.02 0.02 -0.08 -0.04 10.20 10.08 3sdpA1 TRP 72 HE3 -0.02 0.03 0.00 -0.04 7.59 7.57 3sdpA1 TRP 72 HZ2 0.05 0.06 -0.04 -0.04 7.44 7.47 3sdpA1 TRP 72 HZ3 0.00 -0.27 0.06 -0.04 7.13 6.88 3sdpA1 TRP 72 HH2 0.02 0.01 -0.02 -0.04 7.19 7.16 3sdpA1 ASN 73 H 0.18 0.72 0.08 -0.55 8.53 8.97 3sdpA1 ASN 73 HA 0.29 -0.04 0.37 -0.75 4.76 4.63 3sdpA1 ASN 73 HB2 -0.23 0.04 0.11 -0.04 2.88 2.77 3sdpA1 ASN 73 HB3 -0.87 -0.03 0.03 -0.04 2.79 1.88 3sdpA1 ASN 73 HD21 -0.35 0.05 -0.59 -0.04 7.03 6.09 3sdpA1 ASN 73 HD22 -1.14 -0.04 -0.19 -0.04 7.74 6.33 3sdpA1 HIS 74 H 0.09 0.45 -0.49 -0.55 8.41 7.91 3sdpA1 HIS 74 HA 0.04 -0.02 0.27 -0.75 4.63 4.17 3sdpA1 HIS 74 HB2 -0.57 0.39 0.21 -0.04 3.26 3.25 3sdpA1 HIS 74 HB3 -1.28 -0.08 0.03 -0.04 3.20 1.82 3sdpA1 HIS 74 HD2 -0.27 -0.03 -0.00 -0.04 6.97 6.62 3sdpA1 HIS 74 HE1 -0.02 -0.08 -0.01 -0.04 7.75 7.60 3sdpA1 THR 75 H -0.14 0.34 -0.09 -0.55 8.28 7.84 3sdpA1 THR 75 HA -0.70 0.05 0.53 -0.75 4.39 3.51 3sdpA1 THR 75 HB -0.35 0.09 0.09 -0.04 4.32 4.11 3sdpA1 THR 75 HG23 -0.79 -0.01 -0.10 -0.04 1.22 0.29 3sdpA1 PHE 76 H -0.07 0.61 -0.12 -0.55 8.34 8.22 3sdpA1 PHE 76 HA -0.11 0.06 0.44 -0.75 4.62 4.25 3sdpA1 PHE 76 HB2 0.15 0.04 0.08 -0.04 3.15 3.38 3sdpA1 PHE 76 HB3 0.20 0.01 0.20 -0.04 3.06 3.44 3sdpA1 PHE 76 HD2 0.16 -0.07 -0.05 -0.04 7.28 7.28 3sdpA1 PHE 76 HE2 0.15 -0.03 -0.25 -0.04 7.38 7.21 3sdpA1 PHE 76 HZ 0.10 0.39 0.17 -0.04 7.32 7.94 3sdpA1 TYR 77 H 0.39 0.53 0.05 -0.55 8.29 8.71 3sdpA1 TYR 77 HA 0.10 -0.13 0.37 -0.75 4.56 4.14 3sdpA1 TYR 77 HB2 0.16 0.07 0.18 -0.04 3.06 3.43 3sdpA1 TYR 77 HB3 0.04 0.13 0.10 -0.04 2.98 3.21 3sdpA1 TYR 77 HD2 0.03 -0.07 -0.01 -0.04 7.15 7.07 3sdpA1 TYR 77 HE2 -0.04 -0.03 -0.07 -0.04 6.85 6.68 3sdpA1 TRP 78 H 0.25 0.34 -0.43 -0.55 7.97 7.58 3sdpA1 TRP 78 HA -0.14 -0.03 0.38 -0.75 4.62 4.06 3sdpA1 TRP 78 HB2 0.04 -0.15 0.16 -0.04 3.23 3.24 3sdpA1 TRP 78 HB3 0.05 0.16 0.23 -0.04 3.23 3.63 3sdpA1 TRP 78 HD1 -0.21 -0.33 0.23 -0.04 7.22 6.87 3sdpA1 TRP 78 HE1 -0.15 -0.06 0.08 -0.04 10.20 10.03 3sdpA1 TRP 78 HE3 0.17 -0.01 0.11 -0.04 7.59 7.82 3sdpA1 TRP 78 HZ2 -0.05 -0.01 -0.01 -0.04 7.44 7.32 3sdpA1 TRP 78 HZ3 0.09 -0.07 -0.59 -0.04 7.13 6.52 3sdpA1 TRP 78 HH2 0.00 -0.03 -0.09 -0.04 7.19 7.03 3sdpA1 ASN 79 H 0.60 0.57 -0.10 -0.55 8.53 9.06 3sdpA1 ASN 79 HA -0.47 0.03 0.42 -0.75 4.76 3.99 3sdpA1 ASN 79 HB2 -0.22 -0.08 0.12 -0.04 2.88 2.66 3sdpA1 ASN 79 HB3 -0.08 -0.00 0.15 -0.04 2.79 2.81 3sdpA1 ASN 79 HD21 -0.35 0.03 0.02 -0.04 7.03 6.69 3sdpA1 ASN 79 HD22 -0.08 -0.08 0.03 -0.04 7.74 7.58 3sdpA1 CYS 80 H -0.13 0.23 -0.32 -0.55 8.50 7.73 3sdpA1 CYS 80 HA -0.24 -0.06 0.42 -0.75 4.58 3.94 3sdpA1 CYS 80 HB2 -0.04 0.35 0.19 -0.04 2.97 3.43 3sdpA1 CYS 80 HB3 -0.03 -0.12 0.08 -0.04 2.97 2.87 3sdpA1 LEU 81 H -0.20 0.47 -0.30 -0.55 8.37 7.80 3sdpA1 LEU 81 HA -0.24 0.29 1.01 -0.75 4.35 4.65 3sdpA1 LEU 81 HB2 -0.20 -0.03 -0.14 -0.04 1.64 1.23 3sdpA1 LEU 81 HB3 -0.17 0.02 -0.00 -0.04 1.64 1.45 3sdpA1 LEU 81 HG -0.11 -0.06 -0.08 -0.04 1.64 1.34 3sdpA1 LEU 81 HD13 -0.27 -0.01 -0.18 -0.04 0.93 0.43 3sdpA1 LEU 81 HD23 -0.37 0.02 -0.04 -0.04 0.89 0.45 3sdpA1 SER 82 H -0.24 0.51 0.10 -0.55 8.46 8.29 3sdpA1 SER 82 HA -0.44 0.12 0.71 -0.75 4.49 4.13 3sdpA1 SER 82 HB2 -0.21 0.04 -0.09 -0.04 3.95 3.66 3sdpA1 SER 82 HB3 -0.18 -0.23 -0.03 -0.04 3.93 3.45 3sdpA1 PRO 83 HA -0.08 0.03 0.38 -0.51 4.44 4.25 3sdpA1 PRO 83 HB2 -0.09 0.03 -0.05 -0.04 2.28 2.12 3sdpA1 PRO 83 HB3 -0.08 0.00 0.10 -0.04 2.02 1.99 3sdpA1 PRO 83 HG2 -0.17 0.05 0.07 -0.04 2.03 1.94 3sdpA1 PRO 83 HG3 -0.21 0.04 0.07 -0.04 2.03 1.89 3sdpA1 PRO 83 HD2 -0.38 0.16 0.23 -0.04 3.68 3.64 3sdpA1 PRO 83 HD3 -0.56 0.13 0.13 -0.04 3.65 3.31 3sdpA1 ASP 84 H -0.13 0.03 -0.68 -0.55 8.40 7.07 3sdpA1 ASP 84 HA -0.04 -0.01 0.58 -0.75 4.63 4.41 3sdpA1 ASP 84 HB2 -0.08 0.02 0.10 -0.04 2.71 2.70 3sdpA1 ASP 84 HB3 -0.04 -0.01 -0.01 -0.04 2.70 2.59 3sdpA1 ALA 85 H -0.01 0.04 0.12 -0.55 8.40 8.00 3sdpA1 ALA 85 HA -0.06 0.33 0.31 -0.75 4.34 4.17 3sdpA1 ALA 85 HB3 -0.00 0.01 0.08 -0.04 1.41 1.45 3sdpA1 GLY 86 H 0.05 0.06 0.08 -0.55 8.43 8.07 3sdpA1 GLY 86 HA2 0.06 0.00 0.30 -0.51 4.01 3.86 3sdpA1 GLY 86 HA3 0.07 0.02 0.23 -0.51 4.01 3.82 3sdpA1 GLY 87 H 0.16 0.13 -0.06 -0.55 8.43 8.11 3sdpA1 GLY 87 HA2 0.49 0.04 0.36 -0.51 4.01 4.39 3sdpA1 GLY 87 HA3 0.31 0.01 0.34 -0.51 4.01 4.15 3sdpA1 GLN 88 H -0.13 0.70 0.51 -0.55 8.47 9.00 3sdpA1 GLN 88 HA -0.73 0.06 0.52 -0.75 4.36 3.45 3sdpA1 GLN 88 HB2 -0.26 0.01 0.04 -0.04 2.15 1.90 3sdpA1 GLN 88 HB3 -0.18 -0.07 -0.46 -0.04 2.02 1.27 3sdpA1 GLN 88 HG2 -0.11 0.02 0.15 -0.04 2.40 2.42 3sdpA1 GLN 88 HG3 -0.14 -0.01 -0.12 -0.04 2.39 2.08 3sdpA1 GLN 88 HE21 -0.00 -0.04 -0.03 -0.04 6.97 6.86 3sdpA1 GLN 88 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.64 3sdpA1 PRO 89 HA -0.54 0.08 0.65 -0.51 4.44 4.13 3sdpA1 PRO 89 HB2 -0.39 -0.16 -0.10 -0.04 2.28 1.60 3sdpA1 PRO 89 HB3 -0.70 0.08 0.04 -0.04 2.02 1.39 3sdpA1 PRO 89 HG2 -0.57 -0.01 -0.01 -0.04 2.03 1.40 3sdpA1 PRO 89 HG3 -1.68 0.09 -0.02 -0.04 2.03 0.38 3sdpA1 PRO 89 HD2 -0.72 0.10 0.18 -0.04 3.68 3.20 3sdpA1 PRO 89 HD3 -1.52 0.17 0.01 -0.04 3.65 2.27 3sdpA1 THR 90 H -0.06 0.21 0.14 -0.55 8.28 8.02 3sdpA1 THR 90 HA -0.10 0.16 0.30 -0.75 4.39 4.00 3sdpA1 THR 90 HB -0.02 0.00 0.02 -0.04 4.32 4.28 3sdpA1 THR 90 HG23 -0.02 0.04 0.00 -0.04 1.22 1.21 3sdpA1 GLY 91 H -0.03 -0.01 0.00 -0.55 8.43 7.85 3sdpA1 GLY 91 HA2 -0.05 -0.08 0.26 -0.51 4.01 3.62 3sdpA1 GLY 91 HA3 -0.04 0.25 0.53 -0.51 4.01 4.24 3sdpA1 ALA 92 H -0.01 -0.30 0.11 -0.55 8.40 7.65 3sdpA1 ALA 92 HA 0.02 0.22 0.49 -0.75 4.34 4.31 3sdpA1 ALA 92 HB3 0.03 0.05 0.06 -0.04 1.41 1.51 3sdpA1 LEU 93 H 0.02 0.08 0.19 -0.55 8.37 8.12 3sdpA1 LEU 93 HA 0.07 0.22 0.53 -0.75 4.35 4.41 3sdpA1 LEU 93 HB2 0.08 0.06 0.16 -0.04 1.64 1.90 3sdpA1 LEU 93 HB3 -0.00 -0.05 0.01 -0.04 1.64 1.56 3sdpA1 LEU 93 HG 0.26 0.04 -0.12 -0.04 1.64 1.79 3sdpA1 LEU 93 HD13 0.18 0.01 -0.15 -0.04 0.93 0.93 3sdpA1 LEU 93 HD23 0.16 0.06 -0.07 -0.04 0.89 1.01 3sdpA1 ALA 94 H -0.06 -0.13 -0.14 -0.55 8.40 7.52 3sdpA1 ALA 94 HA -0.11 0.10 0.27 -0.75 4.34 3.85 3sdpA1 ALA 94 HB3 -0.10 0.08 -0.16 -0.04 1.41 1.20 3sdpA1 ASP 95 H -0.00 -0.04 -0.63 -0.55 8.40 7.18 3sdpA1 ASP 95 HA 0.02 0.15 0.35 -0.75 4.63 4.39 3sdpA1 ASP 95 HB2 0.02 0.20 -0.08 -0.04 2.71 2.81 3sdpA1 ASP 95 HB3 0.02 0.07 -0.13 -0.04 2.70 2.62 3sdpA1 ALA 96 H 0.05 0.26 -0.24 -0.55 8.40 7.92 3sdpA1 ALA 96 HA 0.07 0.12 0.27 -0.75 4.34 4.05 3sdpA1 ALA 96 HB3 0.09 0.02 0.08 -0.04 1.41 1.57 3sdpA1 ILE 97 H 0.08 0.07 -0.95 -0.55 8.25 6.90 3sdpA1 ILE 97 HA 0.36 0.09 0.72 -0.75 4.18 4.59 3sdpA1 ILE 97 HB 0.03 0.06 -0.09 -0.04 1.89 1.86 3sdpA1 ILE 97 HG12 -0.04 0.00 -0.14 -0.04 1.49 1.27 3sdpA1 ILE 97 HG13 0.09 -0.03 -0.54 -0.04 1.21 0.69 3sdpA1 ILE 97 HG23 0.19 -0.04 -0.28 -0.04 0.93 0.76 3sdpA1 ILE 97 HD13 -0.16 0.00 -0.19 -0.04 0.88 0.50 3sdpA1 ASN 98 H 0.06 0.52 0.00 -0.55 8.53 8.57 3sdpA1 ASN 98 HA 0.08 0.05 0.58 -0.75 4.76 4.71 3sdpA1 ASN 98 HB2 0.02 0.05 0.18 -0.04 2.88 3.09 3sdpA1 ASN 98 HB3 0.03 -0.00 0.17 -0.04 2.79 2.95 3sdpA1 ASN 98 HD21 0.03 -0.05 0.07 -0.04 7.03 7.03 3sdpA1 ASN 98 HD22 0.03 0.05 0.08 -0.04 7.74 7.86 3sdpA1 ALA 99 H 0.09 0.24 -0.50 -0.55 8.40 7.69 3sdpA1 ALA 99 HA 0.03 0.03 0.27 -0.75 4.34 3.92 3sdpA1 ALA 99 HB3 0.03 0.09 -0.02 -0.04 1.41 1.47 3sdpA1 ALA 100 H 0.09 0.12 -0.17 -0.55 8.40 7.89 3sdpA1 ALA 100 HA -0.10 0.21 0.89 -0.75 4.34 4.59 3sdpA1 ALA 100 HB3 -0.11 0.01 0.05 -0.04 1.41 1.31 3sdpA1 PHE 101 H 0.24 0.23 0.14 -0.55 8.34 8.41 3sdpA1 PHE 101 HA 0.12 0.13 0.43 -0.75 4.62 4.55 3sdpA1 PHE 101 HB2 0.24 0.03 0.10 -0.04 3.15 3.48 3sdpA1 PHE 101 HB3 0.25 -0.01 0.06 -0.04 3.06 3.31 3sdpA1 PHE 101 HD2 0.19 0.03 0.08 -0.04 7.28 7.54 3sdpA1 PHE 101 HE2 0.23 -0.01 0.00 -0.04 7.38 7.56 3sdpA1 PHE 101 HZ 0.31 -0.07 -0.10 -0.04 7.32 7.43 3sdpA1 GLY 102 H 0.05 0.34 -0.65 -0.55 8.43 7.63 3sdpA1 GLY 102 HA2 0.05 0.05 0.26 -0.51 4.01 3.86 3sdpA1 GLY 102 HA3 0.08 0.01 0.50 -0.51 4.01 4.09 3sdpA1 SER 103 H 0.12 0.40 0.23 -0.55 8.46 8.67 3sdpA1 SER 103 HA 0.10 0.16 0.59 -0.75 4.49 4.59 3sdpA1 SER 103 HB2 0.08 -0.23 0.07 -0.04 3.95 3.83 3sdpA1 SER 103 HB3 0.07 0.03 0.18 -0.04 3.93 4.17 3sdpA1 PHE 104 H 0.18 0.20 0.13 -0.55 8.34 8.30 3sdpA1 PHE 104 HA 0.04 0.17 0.49 -0.75 4.62 4.57 3sdpA1 PHE 104 HB2 -0.20 0.04 0.04 -0.04 3.15 2.99 3sdpA1 PHE 104 HB3 -0.12 0.04 0.10 -0.04 3.06 3.04 3sdpA1 PHE 104 HD2 -0.32 -0.02 -0.19 -0.04 7.28 6.71 3sdpA1 PHE 104 HE2 -0.26 0.04 -0.04 -0.04 7.38 7.08 3sdpA1 PHE 104 HZ 0.08 0.02 -0.02 -0.04 7.32 7.36 3sdpA1 ASP 105 H 0.13 0.08 0.05 -0.55 8.40 8.11 3sdpA1 ASP 105 HA -0.06 0.16 0.50 -0.75 4.63 4.48 3sdpA1 ASP 105 HB2 0.09 0.00 0.14 -0.04 2.71 2.90 3sdpA1 ASP 105 HB3 0.02 0.01 0.04 -0.04 2.70 2.73 3sdpA1 LYS 106 H 0.03 -0.01 -0.34 -0.55 8.42 7.55 3sdpA1 LYS 106 HA -0.01 0.07 0.56 -0.75 4.32 4.19 3sdpA1 LYS 106 HB2 0.08 -0.17 0.17 -0.04 1.87 1.91 3sdpA1 LYS 106 HB3 0.08 0.08 0.11 -0.04 1.79 2.02 3sdpA1 LYS 106 HG2 0.04 0.05 0.00 -0.04 1.46 1.50 3sdpA1 LYS 106 HG3 0.02 0.04 -0.04 -0.04 1.46 1.44 3sdpA1 LYS 106 HD2 0.02 -0.34 -0.15 -0.04 1.69 1.17 3sdpA1 LYS 106 HD3 0.04 0.01 -0.02 -0.04 1.68 1.66 3sdpA1 LYS 106 HE2 0.01 0.02 -0.05 -0.04 2.99 2.93 3sdpA1 LYS 106 HE3 0.01 0.06 -0.05 -0.04 2.99 2.97 3sdpA1 PHE 107 H -0.05 0.15 -0.62 -0.55 8.34 7.26 3sdpA1 PHE 107 HA 0.08 0.15 0.60 -0.75 4.62 4.70 3sdpA1 PHE 107 HB2 -0.08 0.05 0.12 -0.04 3.15 3.19 3sdpA1 PHE 107 HB3 -0.34 0.02 0.25 -0.04 3.06 2.95 3sdpA1 PHE 107 HD2 -1.28 0.01 -0.03 -0.04 7.28 5.94 3sdpA1 PHE 107 HE2 0.02 0.02 -0.07 -0.04 7.38 7.31 3sdpA1 PHE 107 HZ -0.16 0.03 -0.06 -0.04 7.32 7.08 3sdpA1 LYS 108 H -0.36 0.43 0.05 -0.55 8.42 7.99 3sdpA1 LYS 108 HA -0.40 0.07 0.36 -0.75 4.32 3.60 3sdpA1 LYS 108 HB2 -1.14 0.13 0.22 -0.04 1.87 1.04 3sdpA1 LYS 108 HB3 -0.61 0.12 0.17 -0.04 1.79 1.43 3sdpA1 LYS 108 HG2 -1.42 -0.03 -0.04 -0.04 1.46 -0.08 3sdpA1 LYS 108 HG3 -3.46 0.00 0.04 -0.04 1.46 -2.00 3sdpA1 LYS 108 HD2 -1.22 0.05 0.01 -0.04 1.69 0.48 3sdpA1 LYS 108 HD3 -0.64 -0.02 0.05 -0.04 1.68 1.03 3sdpA1 LYS 108 HE2 -0.31 -0.01 0.02 -0.04 2.99 2.66 3sdpA1 LYS 108 HE3 -0.41 -0.03 -0.03 -0.04 2.99 2.48 3sdpA1 GLU 109 H -0.19 0.38 -0.12 -0.55 8.60 8.12 3sdpA1 GLU 109 HA -0.06 0.10 0.57 -0.75 4.29 4.14 3sdpA1 GLU 109 HB2 -0.06 0.04 0.08 -0.04 2.09 2.10 3sdpA1 GLU 109 HB3 -0.04 -0.01 0.11 -0.04 1.99 2.01 3sdpA1 GLU 109 HG2 -0.09 -0.00 0.04 -0.04 2.34 2.25 3sdpA1 GLU 109 HG3 -0.19 -0.06 -0.01 -0.04 2.34 2.03 3sdpA1 GLU 110 H -0.07 0.19 -0.86 -0.55 8.60 7.31 3sdpA1 GLU 110 HA 0.04 0.13 0.89 -0.75 4.29 4.60 3sdpA1 GLU 110 HB2 0.08 0.17 0.15 -0.04 2.09 2.46 3sdpA1 GLU 110 HB3 0.13 -0.10 0.10 -0.04 1.99 2.09 3sdpA1 GLU 110 HG2 0.06 -0.10 -0.21 -0.04 2.34 2.04 3sdpA1 GLU 110 HG3 0.14 0.31 0.08 -0.04 2.34 2.82 3sdpA1 PHE 111 H -0.01 0.17 -0.02 -0.55 8.34 7.92 3sdpA1 PHE 111 HA -0.08 0.03 0.42 -0.75 4.62 4.24 3sdpA1 PHE 111 HB2 -0.68 0.03 -0.03 -0.04 3.15 2.43 3sdpA1 PHE 111 HB3 0.27 0.06 0.02 -0.04 3.06 3.37 3sdpA1 PHE 111 HD2 0.06 -0.02 -0.12 -0.04 7.28 7.16 3sdpA1 PHE 111 HE2 0.07 -0.02 -0.24 -0.04 7.38 7.14 3sdpA1 PHE 111 HZ 0.12 0.47 -0.14 -0.04 7.32 7.74 3sdpA1 THR 112 H 0.17 0.20 -0.39 -0.55 8.28 7.72 3sdpA1 THR 112 HA 0.79 0.05 0.27 -0.75 4.39 4.74 3sdpA1 THR 112 HB 0.16 0.10 0.10 -0.04 4.32 4.64 3sdpA1 THR 112 HG23 0.05 -0.11 -0.06 -0.04 1.22 1.06 3sdpA1 LYS 113 H 0.08 0.24 -0.24 -0.55 8.42 7.95 3sdpA1 LYS 113 HA 0.05 0.02 0.29 -0.75 4.32 3.93 3sdpA1 LYS 113 HB2 0.04 0.07 0.10 -0.04 1.87 2.04 3sdpA1 LYS 113 HB3 0.02 0.18 0.06 -0.04 1.79 2.01 3sdpA1 LYS 113 HG2 0.03 0.03 -0.02 -0.04 1.46 1.45 3sdpA1 LYS 113 HG3 0.01 0.01 -0.28 -0.04 1.46 1.16 3sdpA1 LYS 113 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 3sdpA1 LYS 113 HD3 0.02 0.02 -0.03 -0.04 1.68 1.65 3sdpA1 LYS 113 HE2 0.02 0.04 -0.04 -0.04 2.99 2.97 3sdpA1 LYS 113 HE3 0.01 -0.01 -0.20 -0.04 2.99 2.75 3sdpA1 THR 114 H -0.06 0.30 -0.28 -0.55 8.28 7.70 3sdpA1 THR 114 HA -0.06 -0.00 0.25 -0.75 4.39 3.82 3sdpA1 THR 114 HB -0.36 0.08 -0.05 -0.04 4.32 3.95 3sdpA1 THR 114 HG23 -0.03 -0.04 -0.24 -0.04 1.22 0.87 3sdpA1 SER 115 H -0.24 0.58 -0.26 -0.55 8.46 7.99 3sdpA1 SER 115 HA -0.40 0.02 0.49 -0.75 4.49 3.84 3sdpA1 SER 115 HB2 -0.90 0.11 0.12 -0.04 3.95 3.24 3sdpA1 SER 115 HB3 -1.29 -0.10 -0.05 -0.04 3.93 2.45 3sdpA1 VAL 116 H -0.00 0.48 -0.03 -0.55 8.24 8.14 3sdpA1 VAL 116 HA -0.00 0.11 0.60 -0.75 4.13 4.08 3sdpA1 VAL 116 HB 0.41 -0.06 -0.03 -0.04 2.12 2.40 3sdpA1 VAL 116 HG13 0.09 0.04 -0.14 -0.04 0.97 0.92 3sdpA1 VAL 116 HG23 0.11 -0.03 -0.02 -0.04 0.95 0.97 3sdpA1 GLY 117 H -0.01 0.60 0.02 -0.55 8.43 8.50 3sdpA1 GLY 117 HA2 0.04 -0.00 0.33 -0.51 4.01 3.86 3sdpA1 GLY 117 HA3 0.01 0.03 0.23 -0.51 4.01 3.78 3sdpA1 THR 118 H -0.08 0.16 -0.82 -0.55 8.28 6.99 3sdpA1 THR 118 HA 0.01 -0.08 0.54 -0.75 4.39 4.11 3sdpA1 THR 118 HB -0.05 0.15 0.06 -0.04 4.32 4.44 3sdpA1 THR 118 HG23 -0.19 -0.06 -0.19 -0.04 1.22 0.74 3sdpA1 PHE 119 H 0.13 0.12 0.18 -0.55 8.34 8.23 3sdpA1 PHE 119 HA -0.07 -0.04 0.44 -0.75 4.62 4.19 3sdpA1 PHE 119 HB2 -0.04 0.04 0.11 -0.04 3.15 3.22 3sdpA1 PHE 119 HB3 -0.04 -0.04 0.19 -0.04 3.06 3.13 3sdpA1 PHE 119 HD2 -0.05 0.02 0.01 -0.04 7.28 7.22 3sdpA1 PHE 119 HE2 -0.04 -0.03 -0.01 -0.04 7.38 7.26 3sdpA1 PHE 119 HZ -0.04 -0.03 -0.01 -0.04 7.32 7.19 3sdpA1 GLY 120 H -0.38 0.16 0.26 -0.55 8.43 7.92 3sdpA1 GLY 120 HA2 -0.42 -0.11 0.43 -0.51 4.01 3.40 3sdpA1 GLY 120 HA3 -0.63 -0.03 0.41 -0.51 4.01 3.25 3sdpA1 SER 121 H -0.40 0.09 -0.00 -0.55 8.46 7.60 3sdpA1 SER 121 HA -1.03 -0.16 0.22 -0.75 4.49 2.77 3sdpA1 SER 121 HB2 -0.75 0.37 0.35 -0.04 3.95 3.88 3sdpA1 SER 121 HB3 -2.13 -0.07 0.16 -0.04 3.93 1.84 3sdpA1 GLY 122 H -0.61 0.10 0.06 -0.55 8.43 7.44 3sdpA1 GLY 122 HA2 0.37 0.16 -0.01 -0.51 4.01 4.02 3sdpA1 GLY 122 HA3 0.04 0.11 0.43 -0.51 4.01 4.08 3sdpA1 TRP 123 H 0.24 0.12 -0.10 -0.55 7.97 7.67 3sdpA1 TRP 123 HA -0.22 0.07 0.48 -0.75 4.62 4.20 3sdpA1 TRP 123 HB2 0.19 -0.09 -0.28 -0.04 3.23 3.01 3sdpA1 TRP 123 HB3 -0.63 0.07 -0.39 -0.04 3.23 2.24 3sdpA1 TRP 123 HD1 -0.97 0.16 -0.29 -0.04 7.22 6.08 3sdpA1 TRP 123 HE1 -0.62 0.33 0.23 -0.04 10.20 10.09 3sdpA1 TRP 123 HE3 0.28 -0.13 -0.42 -0.04 7.59 7.28 3sdpA1 TRP 123 HZ2 -0.59 0.01 -0.07 -0.04 7.44 6.75 3sdpA1 TRP 123 HZ3 0.50 0.27 0.05 -0.04 7.13 7.91 3sdpA1 TRP 123 HH2 -0.30 -0.03 -0.02 -0.04 7.19 6.80 3sdpA1 ALA 124 H -0.17 0.31 0.09 -0.55 8.40 8.08 3sdpA1 ALA 124 HA -0.19 0.26 0.75 -0.75 4.34 4.40 3sdpA1 ALA 124 HB3 -0.82 -0.01 -0.12 -0.04 1.41 0.42 3sdpA1 TRP 125 H 0.23 0.69 0.33 -0.55 7.97 8.67 3sdpA1 TRP 125 HA 0.38 0.61 1.26 -0.75 4.62 6.11 3sdpA1 TRP 125 HB2 0.07 -0.06 -0.08 -0.04 3.23 3.11 3sdpA1 TRP 125 HB3 0.07 -0.02 -0.21 -0.04 3.23 3.03 3sdpA1 TRP 125 HD1 0.07 -0.00 -0.36 -0.04 7.22 6.89 3sdpA1 TRP 125 HE1 -0.23 -0.07 -0.14 -0.04 10.20 9.71 3sdpA1 TRP 125 HE3 -0.12 0.01 -0.16 -0.04 7.59 7.28 3sdpA1 TRP 125 HZ2 -1.13 0.02 -0.08 -0.04 7.44 6.21 3sdpA1 TRP 125 HZ3 -0.63 0.03 -0.10 -0.04 7.13 6.39 3sdpA1 TRP 125 HH2 -0.31 0.02 -0.01 -0.04 7.19 6.85 3sdpA1 LEU 126 H 0.59 0.48 0.33 -0.55 8.37 9.22 3sdpA1 LEU 126 HA 0.48 0.13 0.80 -0.75 4.35 5.01 3sdpA1 LEU 126 HB2 0.56 0.00 0.02 -0.04 1.64 2.18 3sdpA1 LEU 126 HB3 0.38 -0.04 0.20 -0.04 1.64 2.14 3sdpA1 LEU 126 HG 0.32 0.03 -0.21 -0.04 1.64 1.74 3sdpA1 LEU 126 HD13 0.50 0.01 -0.03 -0.04 0.93 1.36 3sdpA1 LEU 126 HD23 0.22 -0.00 -0.08 -0.04 0.89 0.98 3sdpA1 VAL 127 H 0.29 0.36 0.14 -0.55 8.24 8.48 3sdpA1 VAL 127 HA 0.14 0.02 0.84 -0.75 4.13 4.38 3sdpA1 VAL 127 HB 0.02 -0.08 0.08 -0.04 2.12 2.09 3sdpA1 VAL 127 HG13 0.02 0.02 -0.25 -0.04 0.97 0.72 3sdpA1 VAL 127 HG23 0.10 0.06 -0.22 -0.04 0.95 0.84 3sdpA1 LYS 128 H 0.06 0.27 0.20 -0.55 8.42 8.40 3sdpA1 LYS 128 HA 0.11 0.05 0.56 -0.75 4.32 4.29 3sdpA1 LYS 128 HB2 0.09 0.09 0.07 -0.04 1.87 2.08 3sdpA1 LYS 128 HB3 0.13 0.04 -0.09 -0.04 1.79 1.84 3sdpA1 LYS 128 HG2 0.09 -0.14 -0.06 -0.04 1.46 1.30 3sdpA1 LYS 128 HG3 0.06 0.06 -0.10 -0.04 1.46 1.44 3sdpA1 LYS 128 HD2 0.08 0.08 -0.06 -0.04 1.69 1.74 3sdpA1 LYS 128 HD3 0.10 -0.04 -0.07 -0.04 1.68 1.64 3sdpA1 LYS 128 HE2 0.11 -0.02 -0.10 -0.04 2.99 2.94 3sdpA1 LYS 128 HE3 0.10 -0.12 -0.17 -0.04 2.99 2.76 3sdpA1 ALA 129 H 0.05 0.10 -0.16 -0.55 8.40 7.85 3sdpA1 ALA 129 HA 0.01 0.23 0.59 -0.75 4.34 4.41 3sdpA1 ALA 129 HB3 0.01 0.05 0.10 -0.04 1.41 1.53 3sdpA1 ASP 130 H 0.02 0.23 -0.02 -0.55 8.40 8.08 3sdpA1 ASP 130 HA 0.03 0.19 0.68 -0.75 4.63 4.78 3sdpA1 ASP 130 HB2 0.01 0.01 0.12 -0.04 2.71 2.82 3sdpA1 ASP 130 HB3 0.02 0.02 0.17 -0.04 2.70 2.87 3sdpA1 GLY 131 H 0.04 0.07 -0.34 -0.55 8.43 7.64 3sdpA1 GLY 131 HA2 0.02 0.08 0.38 -0.51 4.01 3.99 3sdpA1 GLY 131 HA3 0.02 0.08 0.36 -0.51 4.01 3.95 3sdpA1 SER 132 H 0.03 0.20 0.10 -0.55 8.46 8.24 3sdpA1 SER 132 HA 0.09 0.17 1.02 -0.75 4.49 5.02 3sdpA1 SER 132 HB2 0.07 -0.06 0.02 -0.04 3.95 3.94 3sdpA1 SER 132 HB3 0.05 0.05 0.01 -0.04 3.93 4.00 3sdpA1 LEU 133 H 0.20 0.33 0.23 -0.55 8.37 8.58 3sdpA1 LEU 133 HA 0.22 -0.02 0.37 -0.75 4.35 4.17 3sdpA1 LEU 133 HB2 0.01 0.46 0.02 -0.04 1.64 2.08 3sdpA1 LEU 133 HB3 0.10 0.04 -0.17 -0.04 1.64 1.57 3sdpA1 LEU 133 HG 0.16 -0.14 0.10 -0.04 1.64 1.72 3sdpA1 LEU 133 HD13 -0.22 0.01 0.10 -0.04 0.93 0.77 3sdpA1 LEU 133 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 3sdpA1 ALA 134 H 0.50 0.08 0.14 -0.55 8.40 8.57 3sdpA1 ALA 134 HA 0.40 0.11 0.50 -0.75 4.34 4.60 3sdpA1 ALA 134 HB3 0.30 -0.02 0.09 -0.04 1.41 1.74 3sdpA1 LEU 135 H 0.15 0.15 0.22 -0.55 8.37 8.34 3sdpA1 LEU 135 HA 0.11 0.02 0.64 -0.75 4.35 4.37 3sdpA1 LEU 135 HB2 0.18 0.14 -0.54 -0.04 1.64 1.38 3sdpA1 LEU 135 HB3 0.29 -0.04 0.07 -0.04 1.64 1.92 3sdpA1 LEU 135 HG 0.04 -0.06 -0.14 -0.04 1.64 1.44 3sdpA1 LEU 135 HD13 0.18 -0.01 -0.41 -0.04 0.93 0.65 3sdpA1 LEU 135 HD23 0.03 0.01 -0.02 -0.04 0.89 0.87 3sdpA1 CYS 136 H 0.08 0.22 0.17 -0.55 8.50 8.42 3sdpA1 CYS 136 HA 0.05 0.36 0.89 -0.75 4.58 5.13 3sdpA1 CYS 136 HB2 0.00 0.26 0.18 -0.04 2.97 3.36 3sdpA1 CYS 136 HB3 0.00 -0.11 0.05 -0.04 2.97 2.87 3sdpA1 SER 137 H 0.21 0.75 0.23 -0.55 8.46 9.11 3sdpA1 SER 137 HA 0.14 0.21 0.83 -0.75 4.49 4.91 3sdpA1 SER 137 HB2 0.42 0.04 -0.24 -0.04 3.95 4.12 3sdpA1 SER 137 HB3 0.60 -0.01 0.01 -0.04 3.93 4.49 3sdpA1 THR 138 H 0.09 0.21 -0.11 -0.55 8.28 7.92 3sdpA1 THR 138 HA 0.04 0.15 0.22 -0.75 4.39 4.05 3sdpA1 THR 138 HB 0.06 -0.06 0.13 -0.04 4.32 4.41 3sdpA1 THR 138 HG23 0.06 0.00 -0.05 -0.04 1.22 1.19 3sdpA1 ILE 139 H 0.11 0.13 -0.47 -0.55 8.25 7.46 3sdpA1 ILE 139 HA 0.03 0.27 1.02 -0.75 4.18 4.76 3sdpA1 ILE 139 HB 0.07 -0.03 0.15 -0.04 1.89 2.03 3sdpA1 ILE 139 HG12 0.04 0.11 -0.12 -0.04 1.49 1.48 3sdpA1 ILE 139 HG13 0.05 -0.10 -0.14 -0.04 1.21 0.98 3sdpA1 ILE 139 HG23 0.05 -0.01 -0.03 -0.04 0.93 0.90 3sdpA1 ILE 139 HD13 0.03 0.00 -0.03 -0.04 0.88 0.84 3sdpA1 GLY 140 H 0.00 0.37 0.02 -0.55 8.43 8.27 3sdpA1 GLY 140 HA2 0.12 0.02 0.29 -0.51 4.01 3.94 3sdpA1 GLY 140 HA3 0.26 -0.03 0.32 -0.51 4.01 4.04 3sdpA1 ALA 141 H 0.31 0.13 0.14 -0.55 8.40 8.44 3sdpA1 ALA 141 HA 0.41 0.08 0.49 -0.75 4.34 4.58 3sdpA1 ALA 141 HB3 0.13 -0.05 0.11 -0.04 1.41 1.56 3sdpA1 GLY 142 H 0.28 0.27 -0.49 -0.55 8.43 7.94 3sdpA1 GLY 142 HA2 0.09 0.08 0.26 -0.51 4.01 3.94 3sdpA1 GLY 142 HA3 0.21 -0.05 0.22 -0.51 4.01 3.88 3sdpA1 ALA 143 H -0.11 0.05 0.04 -0.55 8.40 7.83 3sdpA1 ALA 143 HA -0.96 0.06 0.39 -0.75 4.34 3.07 3sdpA1 ALA 143 HB3 -0.35 0.07 0.21 -0.04 1.41 1.30 3sdpA1 PRO 144 HA -0.37 0.07 0.30 -0.51 4.44 3.94 3sdpA1 PRO 144 HB2 -0.56 0.11 -0.08 -0.04 2.28 1.70 3sdpA1 PRO 144 HB3 -0.35 0.03 0.04 -0.04 2.02 1.70 3sdpA1 PRO 144 HG2 -1.15 0.07 -0.10 -0.04 2.03 0.80 3sdpA1 PRO 144 HG3 -0.86 0.04 -0.07 -0.04 2.03 1.09 3sdpA1 PRO 144 HD2 -2.02 0.17 0.07 -0.04 3.68 1.86 3sdpA1 PRO 144 HD3 -2.37 0.03 0.14 -0.04 3.65 1.41 3sdpA1 LEU 145 H -0.53 0.13 -0.59 -0.55 8.37 6.83 3sdpA1 LEU 145 HA -0.31 0.19 0.42 -0.75 4.35 3.89 3sdpA1 LEU 145 HB2 -0.56 -0.03 -0.03 -0.04 1.64 0.99 3sdpA1 LEU 145 HB3 -0.43 0.04 -0.14 -0.04 1.64 1.07 3sdpA1 LEU 145 HG -0.84 0.02 -0.04 -0.04 1.64 0.74 3sdpA1 LEU 145 HD13 -0.29 0.03 -0.01 -0.04 0.93 0.62 3sdpA1 LEU 145 HD23 -0.54 -0.00 -0.10 -0.04 0.89 0.21 3sdpA1 THR 146 H -0.25 0.30 -0.13 -0.55 8.28 7.64 3sdpA1 THR 146 HA -0.16 0.16 0.70 -0.75 4.39 4.34 3sdpA1 THR 146 HB -0.11 -0.02 -0.03 -0.04 4.32 4.11 3sdpA1 THR 146 HG23 -0.11 0.03 0.11 -0.04 1.22 1.21 3sdpA1 SER 147 H -0.18 0.12 -0.29 -0.55 8.46 7.56 3sdpA1 SER 147 HA -0.09 0.11 0.44 -0.75 4.49 4.20 3sdpA1 SER 147 HB2 -0.08 -0.01 0.01 -0.04 3.95 3.82 3sdpA1 SER 147 HB3 -0.10 -0.03 0.02 -0.04 3.93 3.77 3sdpA1 GLY 148 H -0.16 0.11 -0.08 -0.55 8.43 7.75 3sdpA1 GLY 148 HA2 -0.12 0.11 0.17 -0.51 4.01 3.66 3sdpA1 GLY 148 HA3 -0.08 0.10 0.57 -0.51 4.01 4.09 3sdpA1 ASP 149 H -0.14 0.15 0.11 -0.55 8.40 7.97 3sdpA1 ASP 149 HA -0.03 0.19 0.68 -0.75 4.63 4.71 3sdpA1 ASP 149 HB2 -0.11 -0.06 0.02 -0.04 2.71 2.52 3sdpA1 ASP 149 HB3 -0.02 -0.09 -0.09 -0.04 2.70 2.45 3sdpA1 THR 150 H 0.00 0.56 0.35 -0.55 8.28 8.64 3sdpA1 THR 150 HA -0.06 0.06 0.33 -0.75 4.39 3.97 3sdpA1 THR 150 HB -0.04 0.12 -0.55 -0.04 4.32 3.82 3sdpA1 THR 150 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.17 3sdpA1 PRO 151 HA 0.09 0.14 0.52 -0.51 4.44 4.68 3sdpA1 PRO 151 HB2 0.16 0.12 -0.06 -0.04 2.28 2.46 3sdpA1 PRO 151 HB3 0.12 0.06 -0.08 -0.04 2.02 2.08 3sdpA1 PRO 151 HG2 0.16 0.10 -0.08 -0.04 2.03 2.17 3sdpA1 PRO 151 HG3 0.11 0.07 -0.25 -0.04 2.03 1.93 3sdpA1 PRO 151 HD2 0.02 0.19 0.15 -0.04 3.68 4.00 3sdpA1 PRO 151 HD3 0.02 -0.05 0.29 -0.04 3.65 3.88 3sdpA1 LEU 152 H 0.15 0.08 0.17 -0.55 8.37 8.22 3sdpA1 LEU 152 HA 0.24 0.33 0.59 -0.75 4.35 4.75 3sdpA1 LEU 152 HB2 -0.79 0.22 0.23 -0.04 1.64 1.26 3sdpA1 LEU 152 HB3 -0.50 -0.09 -0.06 -0.04 1.64 0.95 3sdpA1 LEU 152 HG -0.12 0.02 -1.03 -0.04 1.64 0.46 3sdpA1 LEU 152 HD13 -0.44 -0.00 -0.16 -0.04 0.93 0.29 3sdpA1 LEU 152 HD23 -0.20 -0.00 -0.18 -0.04 0.89 0.47 3sdpA1 LEU 153 H 0.42 0.23 0.28 -0.55 8.37 8.76 3sdpA1 LEU 153 HA 0.35 0.23 0.87 -0.75 4.35 5.04 3sdpA1 LEU 153 HB2 0.16 0.03 0.07 -0.04 1.64 1.86 3sdpA1 LEU 153 HB3 0.17 -0.08 0.18 -0.04 1.64 1.87 3sdpA1 LEU 153 HG 0.07 0.02 -0.07 -0.04 1.64 1.62 3sdpA1 LEU 153 HD13 -0.20 0.01 0.12 -0.04 0.93 0.82 3sdpA1 LEU 153 HD23 -0.30 -0.01 -0.03 -0.04 0.89 0.51 3sdpA1 THR 154 H 0.40 0.13 0.05 -0.55 8.28 8.31 3sdpA1 THR 154 HA -0.35 0.13 0.68 -0.75 4.39 4.09 3sdpA1 THR 154 HB 0.46 -0.33 0.31 -0.04 4.32 4.71 3sdpA1 THR 154 HG23 -0.04 0.06 0.14 -0.04 1.22 1.34 3sdpA1 CYS 155 H 0.35 0.10 0.19 -0.55 8.50 8.59 3sdpA1 CYS 155 HA -0.07 0.04 0.27 -0.75 4.58 4.07 3sdpA1 CYS 155 HB2 -0.67 -0.04 0.14 -0.04 2.97 2.35 3sdpA1 CYS 155 HB3 -0.17 0.46 0.62 -0.04 2.97 3.84 3sdpA1 ASP 156 H -0.41 0.28 0.15 -0.55 8.40 7.86 3sdpA1 ASP 156 HA -1.39 0.21 0.28 -0.75 4.63 2.97 3sdpA1 ASP 156 HB2 -0.87 0.11 0.13 -0.04 2.71 2.04 3sdpA1 ASP 156 HB3 -0.28 0.01 0.08 -0.04 2.70 2.46 3sdpA1 VAL 157 H -0.79 0.32 0.12 -0.55 8.24 7.34 3sdpA1 VAL 157 HA -0.21 0.17 0.65 -0.75 4.13 3.99 3sdpA1 VAL 157 HB -0.46 0.02 -0.21 -0.04 2.12 1.43 3sdpA1 VAL 157 HG13 -0.24 -0.03 -0.20 -0.04 0.97 0.47 3sdpA1 VAL 157 HG23 -0.42 0.11 -0.03 -0.04 0.95 0.58 3sdpA1 TRP 158 H -0.08 0.05 0.00 -0.55 7.97 7.40 3sdpA1 TRP 158 HA -0.33 0.05 0.51 -0.75 4.62 4.09 3sdpA1 TRP 158 HB2 -0.75 0.03 0.03 -0.04 3.23 2.50 3sdpA1 TRP 158 HB3 -0.82 -0.06 0.08 -0.04 3.23 2.38 3sdpA1 TRP 158 HD1 -0.87 0.01 0.16 -0.04 7.22 6.48 3sdpA1 TRP 158 HE1 0.09 0.32 0.07 -0.04 10.20 10.64 3sdpA1 TRP 158 HE3 -0.20 -0.07 0.02 -0.04 7.59 7.30 3sdpA1 TRP 158 HZ2 0.23 -0.06 -0.31 -0.04 7.44 7.27 3sdpA1 TRP 158 HZ3 0.16 0.03 -0.00 -0.04 7.13 7.27 3sdpA1 TRP 158 HH2 0.17 0.02 -0.02 -0.04 7.19 7.32 3sdpA1 GLU 159 H -0.17 0.17 0.19 -0.55 8.60 8.24 3sdpA1 GLU 159 HA -0.47 0.17 0.37 -0.75 4.29 3.60 3sdpA1 GLU 159 HB2 -0.19 -0.02 0.18 -0.04 2.09 2.02 3sdpA1 GLU 159 HB3 -0.23 0.04 -0.01 -0.04 1.99 1.75 3sdpA1 GLU 159 HG2 -0.49 0.02 0.08 -0.04 2.34 1.91 3sdpA1 GLU 159 HG3 -0.18 0.03 0.07 -0.04 2.34 2.21 3sdpA1 HIS 160 H -0.23 0.07 -0.28 -0.55 8.41 7.43 3sdpA1 HIS 160 HA -0.09 0.12 0.42 -0.75 4.63 4.33 3sdpA1 HIS 160 HB2 -0.07 0.02 0.04 -0.04 3.26 3.21 3sdpA1 HIS 160 HB3 -0.01 0.01 0.02 -0.04 3.20 3.18 3sdpA1 HIS 160 HD2 0.15 0.02 -0.02 -0.04 6.97 7.08 3sdpA1 HIS 160 HE1 -0.10 0.05 -0.07 -0.04 7.75 7.60 3sdpA1 ALA 161 H -0.13 0.38 -0.78 -0.55 8.40 7.33 3sdpA1 ALA 161 HA -0.35 0.04 0.39 -0.75 4.34 3.66 3sdpA1 ALA 161 HB3 0.03 0.01 -0.08 -0.04 1.41 1.33 3sdpA1 TYR 162 H -0.08 0.40 -0.62 -0.55 8.29 7.44 3sdpA1 TYR 162 HA 0.12 -0.13 0.63 -0.75 4.56 4.43 3sdpA1 TYR 162 HB2 0.10 0.18 0.00 -0.04 3.06 3.31 3sdpA1 TYR 162 HB3 0.09 0.11 -0.30 -0.04 2.98 2.83 3sdpA1 TYR 162 HD2 0.06 0.18 -0.16 -0.04 7.15 7.18 3sdpA1 TYR 162 HE2 0.01 -0.11 -0.21 -0.04 6.85 6.50 3sdpA1 TYR 163 H 0.26 0.08 0.13 -0.55 8.29 8.20 3sdpA1 TYR 163 HA 0.22 0.11 0.53 -0.75 4.56 4.67 3sdpA1 TYR 163 HB2 0.02 0.05 0.10 -0.04 3.06 3.19 3sdpA1 TYR 163 HB3 0.03 -0.09 0.06 -0.04 2.98 2.94 3sdpA1 TYR 163 HD2 -0.12 -0.00 -0.27 -0.04 7.15 6.72 3sdpA1 TYR 163 HE2 -0.08 0.00 -0.01 -0.04 6.85 6.71 3sdpA1 ILE 164 H 0.25 -0.12 0.07 -0.55 8.25 7.90 3sdpA1 ILE 164 HA 0.05 0.13 0.54 -0.75 4.18 4.14 3sdpA1 ILE 164 HB 0.16 0.12 -0.09 -0.04 1.89 2.04 3sdpA1 ILE 164 HG12 0.20 -0.14 0.13 -0.04 1.49 1.64 3sdpA1 ILE 164 HG13 0.14 0.01 0.05 -0.04 1.21 1.37 3sdpA1 ILE 164 HG23 0.08 0.01 0.02 -0.04 0.93 0.99 3sdpA1 ILE 164 HD13 0.10 0.00 -0.10 -0.04 0.88 0.84 3sdpA1 ASP 165 H 0.04 0.16 0.04 -0.55 8.40 8.09 3sdpA1 ASP 165 HA 0.08 0.04 0.36 -0.75 4.63 4.35 3sdpA1 ASP 165 HB2 0.14 0.32 -0.04 -0.04 2.71 3.09 3sdpA1 ASP 165 HB3 -0.02 0.22 -0.03 -0.04 2.70 2.82 3sdpA1 TYR 166 H 0.36 0.30 -1.09 -0.55 8.29 7.32 3sdpA1 TYR 166 HA 0.06 0.04 0.29 -0.75 4.56 4.19 3sdpA1 TYR 166 HB2 0.01 -0.06 -0.30 -0.04 3.06 2.68 3sdpA1 TYR 166 HB3 -0.01 0.02 -0.01 -0.04 2.98 2.94 3sdpA1 TYR 166 HD2 -0.10 0.01 -0.03 -0.04 7.15 6.98 3sdpA1 TYR 166 HE2 -0.38 -0.07 0.10 -0.04 6.85 6.45 3sdpA1 ARG 167 H 0.32 0.18 0.03 -0.55 8.46 8.44 3sdpA1 ARG 167 HA 0.15 0.00 0.36 -0.75 4.34 4.10 3sdpA1 ARG 167 HB2 0.05 -0.04 0.18 -0.04 1.90 2.04 3sdpA1 ARG 167 HB3 0.02 -0.04 0.03 -0.04 1.80 1.76 3sdpA1 ARG 167 HG2 0.04 -0.04 -0.05 -0.04 1.67 1.58 3sdpA1 ARG 167 HG3 0.08 0.23 0.20 -0.04 1.67 2.14 3sdpA1 ARG 167 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 3sdpA1 ARG 167 HD3 0.02 -0.05 0.03 -0.04 3.22 3.18 3sdpA1 ASN 168 H 0.20 0.50 -1.38 -0.55 8.53 7.31 3sdpA1 ASN 168 HA 0.00 0.09 0.69 -0.75 4.76 4.79 3sdpA1 ASN 168 HB2 0.07 0.72 0.24 -0.04 2.88 3.87 3sdpA1 ASN 168 HB3 -0.01 -0.19 0.17 -0.04 2.79 2.73 3sdpA1 ASN 168 HD21 0.03 -0.04 0.02 -0.04 7.03 7.00 3sdpA1 ASN 168 HD22 0.04 -0.01 0.06 -0.04 7.74 7.79 3sdpA1 LEU 169 H -0.08 0.44 -0.27 -0.55 8.37 7.92 3sdpA1 LEU 169 HA -0.73 0.08 0.24 -0.75 4.35 3.18 3sdpA1 LEU 169 HB2 -0.04 0.07 0.04 -0.04 1.64 1.66 3sdpA1 LEU 169 HB3 0.02 -0.06 0.08 -0.04 1.64 1.65 3sdpA1 LEU 169 HG 0.14 -0.03 -0.12 -0.04 1.64 1.59 3sdpA1 LEU 169 HD13 -0.11 -0.01 -0.03 -0.04 0.93 0.73 3sdpA1 LEU 169 HD23 0.03 0.03 0.05 -0.04 0.89 0.96 3sdpA1 ARG 170 H -0.07 0.15 -0.17 -0.55 8.46 7.81 3sdpA1 ARG 170 HA -0.83 -0.06 0.44 -0.75 4.34 3.14 3sdpA1 ARG 170 HB2 -0.12 0.09 -0.01 -0.04 1.90 1.82 3sdpA1 ARG 170 HB3 -0.25 0.00 0.01 -0.04 1.80 1.53 3sdpA1 ARG 170 HG2 0.02 0.04 -0.01 -0.04 1.67 1.68 3sdpA1 ARG 170 HG3 0.03 -0.11 0.03 -0.04 1.67 1.57 3sdpA1 ARG 170 HD2 0.00 0.06 0.02 -0.04 3.22 3.27 3sdpA1 ARG 170 HD3 -0.03 -0.06 0.02 -0.04 3.22 3.11 3sdpA1 PRO 171 HA -0.03 0.06 0.36 -0.51 4.44 4.32 3sdpA1 PRO 171 HB2 -0.01 0.11 0.02 -0.04 2.28 2.36 3sdpA1 PRO 171 HB3 0.00 0.02 0.07 -0.04 2.02 2.08 3sdpA1 PRO 171 HG2 -0.01 0.07 0.04 -0.04 2.03 2.09 3sdpA1 PRO 171 HG3 -0.03 0.03 0.01 -0.04 2.03 2.00 3sdpA1 PRO 171 HD2 -0.08 0.49 -0.44 -0.04 3.68 3.60 3sdpA1 PRO 171 HD3 -0.07 -0.03 -0.00 -0.04 3.65 3.50 3sdpA1 LYS 172 H -0.12 0.34 -0.68 -0.55 8.42 7.41 3sdpA1 LYS 172 HA 0.03 0.01 0.40 -0.75 4.32 4.01 3sdpA1 LYS 172 HB2 -0.27 0.01 -0.08 -0.04 1.87 1.49 3sdpA1 LYS 172 HB3 -0.18 0.26 0.04 -0.04 1.79 1.87 3sdpA1 LYS 172 HG2 0.09 -0.09 -0.09 -0.04 1.46 1.33 3sdpA1 LYS 172 HG3 -0.06 0.01 -0.15 -0.04 1.46 1.22 3sdpA1 LYS 172 HD2 0.13 -0.05 0.06 -0.04 1.69 1.79 3sdpA1 LYS 172 HD3 0.18 0.02 -0.01 -0.04 1.68 1.83 3sdpA1 LYS 172 HE2 0.09 0.05 -0.45 -0.04 2.99 2.64 3sdpA1 LYS 172 HE3 0.15 -0.08 -0.08 -0.04 2.99 2.94 3sdpA1 TYR 173 H -0.13 0.37 0.07 -0.55 8.29 8.05 3sdpA1 TYR 173 HA 0.13 0.11 1.19 -0.75 4.56 5.23 3sdpA1 TYR 173 HB2 -0.29 -0.00 -0.01 -0.04 3.06 2.72 3sdpA1 TYR 173 HB3 -0.15 0.06 -0.07 -0.04 2.98 2.78 3sdpA1 TYR 173 HD2 0.10 0.10 -0.30 -0.04 7.15 7.01 3sdpA1 TYR 173 HE2 0.08 -0.07 -0.18 -0.04 6.85 6.64 3sdpA1 VAL 174 H -1.11 0.17 0.19 -0.55 8.24 6.94 3sdpA1 VAL 174 HA 0.65 0.10 0.40 -0.75 4.13 4.53 3sdpA1 VAL 174 HB -0.62 -0.08 0.08 -0.04 2.12 1.46 3sdpA1 VAL 174 HG13 -0.23 -0.03 -0.16 -0.04 0.97 0.51 3sdpA1 VAL 174 HG23 -0.00 0.01 0.07 -0.04 0.95 0.99 3sdpA1 GLU 175 H 0.09 -0.04 -1.24 -0.55 8.60 6.86 3sdpA1 GLU 175 HA 0.13 0.13 0.70 -0.75 4.29 4.49 3sdpA1 GLU 175 HB2 0.01 -0.21 0.14 -0.04 2.09 1.99 3sdpA1 GLU 175 HB3 0.08 0.15 0.36 -0.04 1.99 2.53 3sdpA1 GLU 175 HG2 0.05 -0.04 0.08 -0.04 2.34 2.38 3sdpA1 GLU 175 HG3 0.08 0.00 0.04 -0.04 2.34 2.42 3sdpA1 ALA 176 H 0.12 0.60 0.06 -0.55 8.40 8.64 3sdpA1 ALA 176 HA 0.14 -0.03 0.28 -0.75 4.34 3.98 3sdpA1 ALA 176 HB3 0.14 0.20 0.19 -0.04 1.41 1.90 3sdpA1 PHE 177 H 0.26 0.20 -0.09 -0.55 8.34 8.15 3sdpA1 PHE 177 HA -0.14 0.04 0.36 -0.75 4.62 4.13 3sdpA1 PHE 177 HB2 -0.03 -0.03 0.12 -0.04 3.15 3.16 3sdpA1 PHE 177 HB3 -0.01 0.01 0.26 -0.04 3.06 3.27 3sdpA1 PHE 177 HD2 -0.33 0.12 -0.09 -0.04 7.28 6.93 3sdpA1 PHE 177 HE2 -0.31 -0.04 -0.11 -0.04 7.38 6.88 3sdpA1 PHE 177 HZ -0.33 0.01 -0.17 -0.04 7.32 6.79 3sdpA1 TRP 178 H 0.14 0.51 -0.81 -0.55 7.97 7.25 3sdpA1 TRP 178 HA -0.08 -0.05 0.65 -0.75 4.62 4.38 3sdpA1 TRP 178 HB2 0.06 0.17 0.07 -0.04 3.23 3.48 3sdpA1 TRP 178 HB3 0.11 -0.12 0.11 -0.04 3.23 3.30 3sdpA1 TRP 178 HD1 0.14 0.14 -0.34 -0.04 7.22 7.12 3sdpA1 TRP 178 HE1 0.38 -0.13 -0.17 -0.04 10.20 10.24 3sdpA1 TRP 178 HE3 0.33 -0.04 0.04 -0.04 7.59 7.88 3sdpA1 TRP 178 HZ2 0.39 -0.03 -0.08 -0.04 7.44 7.68 3sdpA1 TRP 178 HZ3 0.70 -0.04 -0.01 -0.04 7.13 7.73 3sdpA1 TRP 178 HH2 0.19 -0.05 -0.06 -0.04 7.19 7.22 3sdpA1 ASN 179 H -0.41 0.38 -0.64 -0.55 8.53 7.31 3sdpA1 ASN 179 HA -0.10 -0.02 0.22 -0.75 4.76 4.10 3sdpA1 ASN 179 HB2 -0.23 -0.01 0.05 -0.04 2.88 2.65 3sdpA1 ASN 179 HB3 -0.35 0.16 -0.10 -0.04 2.79 2.45 3sdpA1 ASN 179 HD21 -0.08 -0.07 -0.13 -0.04 7.03 6.71 3sdpA1 ASN 179 HD22 -0.17 -0.05 -0.11 -0.04 7.74 7.37 3sdpA1 LEU 180 H -0.27 0.00 0.04 -0.55 8.37 7.59 3sdpA1 LEU 180 HA -0.57 0.25 0.53 -0.75 4.35 3.80 3sdpA1 LEU 180 HB2 -0.92 -0.04 -0.12 -0.04 1.64 0.52 3sdpA1 LEU 180 HB3 -1.03 -0.02 0.07 -0.04 1.64 0.62 3sdpA1 LEU 180 HG -0.49 -0.08 0.02 -0.04 1.64 1.05 3sdpA1 LEU 180 HD13 -1.80 0.01 0.05 -0.04 0.93 -0.85 3sdpA1 LEU 180 HD23 -0.06 0.00 0.15 -0.04 0.89 0.95 3sdpA1 VAL 181 H -0.48 0.27 0.27 -0.55 8.24 7.75 3sdpA1 VAL 181 HA -0.27 0.05 0.27 -0.75 4.13 3.43 3sdpA1 VAL 181 HB -0.26 0.32 0.27 -0.04 2.12 2.42 3sdpA1 VAL 181 HG13 -0.30 -0.06 -0.02 -0.04 0.97 0.55 3sdpA1 VAL 181 HG23 -0.16 -0.05 -0.11 -0.04 0.95 0.58 3sdpA1 ASN 182 H -0.17 0.27 0.23 -0.55 8.53 8.31 3sdpA1 ASN 182 HA 0.17 -0.02 0.45 -0.75 4.76 4.60 3sdpA1 ASN 182 HB2 -0.03 -0.01 0.15 -0.04 2.88 2.95 3sdpA1 ASN 182 HB3 0.05 -0.08 0.03 -0.04 2.79 2.76 3sdpA1 ASN 182 HD21 0.00 -0.24 -0.64 -0.04 7.03 6.11 3sdpA1 ASN 182 HD22 -0.04 -0.01 -0.07 -0.04 7.74 7.57 3sdpA1 TRP 183 H 0.52 0.22 0.19 -0.55 7.97 8.36 3sdpA1 TRP 183 HA 0.03 0.00 0.49 -0.75 4.62 4.39 3sdpA1 TRP 183 HB2 -0.02 -0.18 0.32 -0.04 3.23 3.31 3sdpA1 TRP 183 HB3 0.01 -0.04 0.12 -0.04 3.23 3.28 3sdpA1 TRP 183 HD1 -0.04 -0.01 0.09 -0.04 7.22 7.23 3sdpA1 TRP 183 HE1 -0.01 0.19 -0.13 -0.04 10.20 10.21 3sdpA1 TRP 183 HE3 -0.01 -0.04 -0.06 -0.04 7.59 7.44 3sdpA1 TRP 183 HZ2 0.39 -0.02 -0.05 -0.04 7.44 7.72 3sdpA1 TRP 183 HZ3 -0.12 -0.01 -0.06 -0.04 7.13 6.90 3sdpA1 TRP 183 HH2 0.60 -0.00 -0.04 -0.04 7.19 7.71 3sdpA1 ALA 184 H 0.12 0.75 0.78 -0.55 8.40 9.50 3sdpA1 ALA 184 HA 0.11 0.08 0.81 -0.75 4.34 4.58 3sdpA1 ALA 184 HB3 0.05 0.03 0.02 -0.04 1.41 1.46 3sdpA1 PHE 185 H 0.14 0.30 0.25 -0.55 8.34 8.48 3sdpA1 PHE 185 HA 0.04 0.44 0.90 -0.75 4.62 5.26 3sdpA1 PHE 185 HB2 -0.00 -0.05 -0.02 -0.04 3.15 3.04 3sdpA1 PHE 185 HB3 -0.01 0.03 0.12 -0.04 3.06 3.15 3sdpA1 PHE 185 HD2 0.05 0.24 0.11 -0.04 7.28 7.63 3sdpA1 PHE 185 HE2 0.07 -0.43 0.08 -0.04 7.38 7.06 3sdpA1 PHE 185 HZ 0.07 0.24 0.05 -0.04 7.32 7.64 3sdpA1 VAL 186 H 0.18 -0.29 -0.06 -0.55 8.24 7.52 3sdpA1 VAL 186 HA 0.07 0.25 0.52 -0.75 4.13 4.21 3sdpA1 VAL 186 HB -0.09 0.00 0.08 -0.04 2.12 2.07 3sdpA1 VAL 186 HG13 0.05 -0.04 -0.05 -0.04 0.97 0.89 3sdpA1 VAL 186 HG23 -0.17 0.03 0.03 -0.04 0.95 0.80 3sdpA1 ALA 187 H 0.24 -0.44 -0.53 -0.55 8.40 7.12 3sdpA1 ALA 187 HA 0.20 -0.04 0.26 -0.75 4.34 4.01 3sdpA1 ALA 187 HB3 0.17 0.12 -0.09 -0.04 1.41 1.56 3sdpA1 GLU 188 H 0.18 0.07 0.06 -0.55 8.60 8.37 3sdpA1 GLU 188 HA 0.45 0.30 1.47 -0.75 4.29 5.76 3sdpA1 GLU 188 HB2 0.15 -0.05 0.06 -0.04 2.09 2.21 3sdpA1 GLU 188 HB3 0.17 0.04 -0.22 -0.04 1.99 1.94 3sdpA1 GLU 188 HG2 0.16 0.16 -0.19 -0.04 2.34 2.43 3sdpA1 GLU 188 HG3 0.13 -0.03 -0.11 -0.04 2.34 2.29 3sdpA1 GLU 189 H 0.74 0.30 0.05 -0.55 8.60 9.15 3sdpA1 GLU 189 HA 0.13 0.12 0.73 -0.75 4.29 4.51 3sdpA1 GLU 189 HB2 -0.10 0.03 0.21 -0.04 2.09 2.19 3sdpA1 GLU 189 HB3 0.03 -0.01 0.13 -0.04 1.99 2.09 3sdpA1 GLU 189 HG2 -0.09 -0.03 -0.01 -0.04 2.34 2.17 3sdpA1 GLU 189 HG3 0.01 0.01 -0.20 -0.04 2.34 2.12 3sdpA1 GLY 190 H 0.16 0.31 -0.38 -0.55 8.43 7.98 3sdpA1 GLY 190 HA2 0.11 0.03 0.10 -0.51 4.01 3.74 3sdpA1 GLY 190 HA3 0.15 0.22 0.53 -0.51 4.01 4.40