============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 38 rings ring int. center anis. iso. HIS 6 0.900 50.784 47.863 178.641 -99.200 -91.000 TYR 10 0.840 41.084 56.640 184.641 -99.200 -91.000 TRP 12 1.040 42.785 62.721 181.360 -99.200 -91.000 TRP6 12 1.020 43.373 62.768 183.651 -99.200 -91.000 HIS 14 0.900 43.500 67.916 180.137 -99.200 -91.000 HIS 23 0.900 43.053 77.750 182.075 -99.200 -91.000 PHE 30 1.000 50.831 76.575 193.558 -99.200 -91.000 TYR 33 0.840 54.901 70.916 193.384 -99.200 -91.000 HIS 41 0.900 58.035 63.560 193.655 -99.200 -91.000 TYR 45 0.840 63.798 72.154 184.140 -99.200 -91.000 TYR 48 0.840 56.164 80.758 193.897 -99.200 -91.000 HIS 50 0.900 57.018 79.596 184.068 -99.200 -91.000 TYR 56 0.840 46.971 80.380 192.323 -99.200 -91.000 PHE 81 1.000 70.241 89.105 200.649 -99.200 -91.000 TYR 90 0.840 63.444 78.380 187.157 -99.200 -91.000 PHE 91 1.000 56.488 76.687 191.590 -99.200 -91.000 TYR 95 0.840 63.910 65.768 200.138 -99.200 -91.000 TYR 115 0.840 61.480 65.362 184.225 -99.200 -91.000 HIS 121 0.900 56.097 54.816 176.743 -99.200 -91.000 TYR 126 0.840 52.835 55.260 185.099 -99.200 -91.000 PHE 128 1.000 42.214 59.477 188.222 -99.200 -91.000 TYR 134 0.840 49.940 53.788 195.848 -99.200 -91.000 TYR 148 0.840 54.569 52.751 201.083 -99.200 -91.000 PHE 149 1.000 51.362 44.761 194.307 -99.200 -91.000 TYR 152 0.840 46.847 50.900 186.697 -99.200 -91.000 PHE 153 1.000 56.405 52.404 190.241 -99.200 -91.000 TYR 165 0.840 39.830 59.536 200.996 -99.200 -91.000 PHE 171 1.000 39.872 71.989 197.434 -99.200 -91.000 PHE 189 1.000 50.351 72.485 188.996 -99.200 -91.000 TRP 192 1.040 49.773 75.578 182.677 -99.200 -91.000 TRP6 192 1.020 51.326 76.168 184.368 -99.200 -91.000 HIS 198 0.900 46.125 71.196 176.418 -99.200 -91.000 HIS 200 0.900 49.422 80.886 171.838 -99.200 -91.000 TYR 220 0.840 42.336 69.249 143.800 -99.200 -91.000 HIS 225 0.900 43.195 78.929 135.570 -99.200 -91.000 TRP 227 1.040 49.139 70.968 136.031 -99.200 -91.000 TRP6 227 1.020 50.468 69.189 135.200 -99.200 -91.000 TYR 237 0.840 51.024 59.463 113.508 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sqvD1 SER 1 HA 0.01 -0.11 0.29 -0.75 4.49 3.94 1sqvD1 SER 1 HB2 0.02 0.01 0.08 -0.04 3.95 4.02 1sqvD1 SER 1 HB3 0.02 -0.03 -0.04 -0.04 3.93 3.84 1sqvD1 ASP 2 H 0.02 0.08 0.15 -0.55 8.40 8.10 1sqvD1 ASP 2 HA 0.02 -0.01 0.31 -0.75 4.63 4.20 1sqvD1 ASP 2 HB2 0.01 -0.02 -0.42 -0.04 2.71 2.24 1sqvD1 ASP 2 HB3 0.01 0.05 -0.14 -0.04 2.70 2.58 1sqvD1 LEU 3 H 0.01 0.18 -0.07 -0.55 8.37 7.94 1sqvD1 LEU 3 HA -0.00 0.14 0.89 -0.75 4.35 4.63 1sqvD1 LEU 3 HB2 -0.01 0.10 0.04 -0.04 1.64 1.73 1sqvD1 LEU 3 HB3 -0.03 -0.03 0.11 -0.04 1.64 1.65 1sqvD1 LEU 3 HG 0.00 0.07 -0.17 -0.04 1.64 1.49 1sqvD1 LEU 3 HD13 0.01 0.07 -0.02 -0.04 0.93 0.95 1sqvD1 LEU 3 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 1sqvD1 GLU 4 H -0.06 0.23 0.18 -0.55 8.60 8.40 1sqvD1 GLU 4 HA -0.07 0.20 0.68 -0.75 4.29 4.35 1sqvD1 GLU 4 HB2 -0.04 -0.06 0.01 -0.04 2.09 1.96 1sqvD1 GLU 4 HB3 -0.27 -0.01 -0.07 -0.04 1.99 1.60 1sqvD1 GLU 4 HG2 0.04 0.17 -0.11 -0.04 2.34 2.39 1sqvD1 GLU 4 HG3 0.09 -0.05 -0.10 -0.04 2.34 2.24 1sqvD1 LEU 5 H -0.17 0.34 0.11 -0.55 8.37 8.11 1sqvD1 LEU 5 HA -0.33 0.05 0.09 -0.75 4.35 3.40 1sqvD1 LEU 5 HB2 -0.18 0.01 0.16 -0.04 1.64 1.59 1sqvD1 LEU 5 HB3 -0.25 0.05 0.07 -0.04 1.64 1.47 1sqvD1 LEU 5 HG -0.33 0.02 -0.62 -0.04 1.64 0.67 1sqvD1 LEU 5 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.73 1sqvD1 LEU 5 HD23 -0.72 0.01 -0.18 -0.04 0.89 -0.03 1sqvD1 HIS 6 H -0.17 0.13 0.03 -0.55 8.41 7.85 1sqvD1 HIS 6 HA 0.11 0.19 0.59 -0.75 4.63 4.77 1sqvD1 HIS 6 HB2 0.05 -0.01 0.03 -0.04 3.26 3.29 1sqvD1 HIS 6 HB3 0.07 0.03 0.02 -0.04 3.20 3.28 1sqvD1 HIS 6 HD2 0.05 0.10 -0.19 -0.04 6.97 6.88 1sqvD1 HIS 6 HE1 -0.00 -0.00 -0.06 -0.04 7.75 7.65 1sqvD1 PRO 7 HA 0.29 0.12 0.34 -0.51 4.44 4.68 1sqvD1 PRO 7 HB2 0.16 -0.13 -0.11 -0.04 2.28 2.16 1sqvD1 PRO 7 HB3 0.08 0.17 -0.09 -0.04 2.02 2.14 1sqvD1 PRO 7 HG2 0.22 -0.04 0.04 -0.04 2.03 2.21 1sqvD1 PRO 7 HG3 0.07 0.12 0.06 -0.04 2.03 2.24 1sqvD1 PRO 7 HD2 0.25 0.05 0.17 -0.04 3.68 4.10 1sqvD1 PRO 7 HD3 0.27 0.23 0.24 -0.04 3.65 4.35 1sqvD1 PRO 8 HA -0.04 0.16 0.72 -0.51 4.44 4.77 1sqvD1 PRO 8 HB2 -0.40 -0.01 -0.09 -0.04 2.28 1.74 1sqvD1 PRO 8 HB3 -0.10 0.07 0.08 -0.04 2.02 2.03 1sqvD1 PRO 8 HG2 -0.52 -0.03 -0.02 -0.04 2.03 1.41 1sqvD1 PRO 8 HG3 -0.05 0.07 0.02 -0.04 2.03 2.02 1sqvD1 PRO 8 HD2 -0.01 0.08 0.21 -0.04 3.68 3.92 1sqvD1 PRO 8 HD3 0.17 0.21 0.07 -0.04 3.65 4.06 1sqvD1 SER 9 H -0.15 0.18 0.04 -0.55 8.46 7.98 1sqvD1 SER 9 HA 0.02 0.05 0.60 -0.75 4.49 4.41 1sqvD1 SER 9 HB2 -0.02 0.01 0.03 -0.04 3.95 3.93 1sqvD1 SER 9 HB3 0.05 -0.01 -0.01 -0.04 3.93 3.92 1sqvD1 TYR 10 H 0.01 0.15 0.17 -0.55 8.29 8.07 1sqvD1 TYR 10 HA -0.33 0.18 0.49 -0.75 4.56 4.15 1sqvD1 TYR 10 HB2 -1.10 -0.10 0.09 -0.04 3.06 1.91 1sqvD1 TYR 10 HB3 -1.05 0.03 -0.03 -0.04 2.98 1.89 1sqvD1 TYR 10 HD2 -0.19 -0.02 0.02 -0.04 7.15 6.91 1sqvD1 TYR 10 HE2 0.04 0.05 -0.02 -0.04 6.85 6.89 1sqvD1 PRO 11 HA -0.09 0.06 0.51 -0.51 4.44 4.41 1sqvD1 PRO 11 HB2 -0.10 0.01 0.22 -0.04 2.28 2.36 1sqvD1 PRO 11 HB3 -0.07 0.03 0.10 -0.04 2.02 2.04 1sqvD1 PRO 11 HG2 -0.10 0.03 0.10 -0.04 2.03 2.01 1sqvD1 PRO 11 HG3 -0.11 0.11 0.10 -0.04 2.03 2.09 1sqvD1 PRO 11 HD2 -0.22 0.07 0.11 -0.04 3.68 3.60 1sqvD1 PRO 11 HD3 -0.19 0.15 0.26 -0.04 3.65 3.83 1sqvD1 TRP 12 H -0.10 0.31 0.19 -0.55 7.97 7.82 1sqvD1 TRP 12 HA -0.18 0.13 0.41 -0.75 4.62 4.22 1sqvD1 TRP 12 HB2 -0.61 -0.21 0.03 -0.04 3.23 2.39 1sqvD1 TRP 12 HB3 -0.66 -0.00 0.12 -0.04 3.23 2.65 1sqvD1 TRP 12 HD1 -0.08 -0.01 0.13 -0.04 7.22 7.22 1sqvD1 TRP 12 HE1 0.04 -0.08 0.05 -0.04 10.20 10.18 1sqvD1 TRP 12 HE3 -0.10 -0.00 0.01 -0.04 7.59 7.46 1sqvD1 TRP 12 HZ2 0.02 0.00 -0.39 -0.04 7.44 7.04 1sqvD1 TRP 12 HZ3 -0.07 0.12 0.06 -0.04 7.13 7.19 1sqvD1 TRP 12 HH2 -0.01 0.05 -0.08 -0.04 7.19 7.12 1sqvD1 SER 13 H 0.06 0.13 0.15 -0.55 8.46 8.25 1sqvD1 SER 13 HA 0.05 0.17 0.47 -0.75 4.49 4.42 1sqvD1 SER 13 HB2 0.14 -0.09 0.18 -0.04 3.95 4.14 1sqvD1 SER 13 HB3 0.14 0.12 0.11 -0.04 3.93 4.26 1sqvD1 HIS 14 H -0.09 -0.23 -0.73 -0.55 8.41 6.82 1sqvD1 HIS 14 HA 0.15 0.28 0.48 -0.75 4.63 4.79 1sqvD1 HIS 14 HB2 0.12 0.10 -0.14 -0.04 3.26 3.31 1sqvD1 HIS 14 HB3 0.06 0.14 -0.64 -0.04 3.20 2.72 1sqvD1 HIS 14 HD2 -0.09 0.08 -0.29 -0.04 6.97 6.62 1sqvD1 HIS 14 HE1 -0.03 0.01 0.02 -0.04 7.75 7.70 1sqvD1 ARG 15 H 0.05 -0.14 -0.09 -0.55 8.46 7.72 1sqvD1 ARG 15 HA 0.15 0.07 0.61 -0.75 4.34 4.42 1sqvD1 ARG 15 HB2 0.22 -0.12 0.17 -0.04 1.90 2.12 1sqvD1 ARG 15 HB3 0.09 0.03 0.07 -0.04 1.80 1.95 1sqvD1 ARG 15 HG2 0.09 0.03 -0.12 -0.04 1.67 1.63 1sqvD1 ARG 15 HG3 0.15 -0.02 0.05 -0.04 1.67 1.82 1sqvD1 ARG 15 HD2 0.11 -0.02 -0.06 -0.04 3.22 3.22 1sqvD1 ARG 15 HD3 0.15 0.02 0.02 -0.04 3.22 3.37 1sqvD1 GLY 16 H 0.09 0.05 -0.18 -0.55 8.43 7.84 1sqvD1 GLY 16 HA2 0.05 0.02 0.15 -0.51 4.01 3.72 1sqvD1 GLY 16 HA3 0.06 0.02 0.17 -0.51 4.01 3.75 1sqvD1 LEU 17 H 0.03 0.06 0.09 -0.55 8.37 8.01 1sqvD1 LEU 17 HA 0.02 0.20 0.33 -0.75 4.35 4.14 1sqvD1 LEU 17 HB2 0.01 -0.06 0.14 -0.04 1.64 1.69 1sqvD1 LEU 17 HB3 0.00 0.03 -0.05 -0.04 1.64 1.58 1sqvD1 LEU 17 HG 0.01 -0.00 0.03 -0.04 1.64 1.64 1sqvD1 LEU 17 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 1sqvD1 LEU 17 HD23 -0.00 0.02 0.02 -0.04 0.89 0.88 1sqvD1 LEU 18 H 0.02 0.04 -0.10 -0.55 8.37 7.78 1sqvD1 LEU 18 HA 0.01 0.23 0.80 -0.75 4.35 4.63 1sqvD1 LEU 18 HB2 0.02 -0.01 0.18 -0.04 1.64 1.79 1sqvD1 LEU 18 HB3 0.01 0.04 0.12 -0.04 1.64 1.77 1sqvD1 LEU 18 HG 0.01 -0.10 -0.01 -0.04 1.64 1.50 1sqvD1 LEU 18 HD13 0.01 0.01 0.02 -0.04 0.93 0.92 1sqvD1 LEU 18 HD23 -0.00 0.02 -0.11 -0.04 0.89 0.76 1sqvD1 SER 19 H 0.05 0.45 -0.54 -0.55 8.46 7.88 1sqvD1 SER 19 HA 0.07 0.08 0.90 -0.75 4.49 4.79 1sqvD1 SER 19 HB2 0.11 0.19 -0.18 -0.04 3.95 4.03 1sqvD1 SER 19 HB3 0.14 0.35 0.10 -0.04 3.93 4.48 1sqvD1 SER 20 H 0.08 0.11 0.12 -0.55 8.46 8.23 1sqvD1 SER 20 HA 0.22 0.01 0.52 -0.75 4.49 4.49 1sqvD1 SER 20 HB2 0.05 0.01 0.10 -0.04 3.95 4.06 1sqvD1 SER 20 HB3 0.02 -0.00 0.09 -0.04 3.93 3.99 1sqvD1 LEU 21 H 0.15 0.05 0.10 -0.55 8.37 8.13 1sqvD1 LEU 21 HA 0.08 0.05 0.57 -0.75 4.35 4.29 1sqvD1 LEU 21 HB2 0.17 -0.02 0.05 -0.04 1.64 1.80 1sqvD1 LEU 21 HB3 0.04 0.03 -0.05 -0.04 1.64 1.61 1sqvD1 LEU 21 HG -0.77 0.02 0.01 -0.04 1.64 0.86 1sqvD1 LEU 21 HD13 0.07 0.01 0.03 -0.04 0.93 1.01 1sqvD1 LEU 21 HD23 -0.64 0.02 0.02 -0.04 0.89 0.25 1sqvD1 ASP 22 H 0.18 0.13 0.07 -0.55 8.40 8.23 1sqvD1 ASP 22 HA 0.03 0.16 0.73 -0.75 4.63 4.79 1sqvD1 ASP 22 HB2 0.11 0.09 0.15 -0.04 2.71 3.02 1sqvD1 ASP 22 HB3 0.13 -0.04 0.22 -0.04 2.70 2.97 1sqvD1 HIS 23 H 0.00 0.32 0.11 -0.55 8.41 8.30 1sqvD1 HIS 23 HA -0.06 0.05 0.19 -0.75 4.63 4.06 1sqvD1 HIS 23 HB2 -0.04 -0.04 0.14 -0.04 3.26 3.29 1sqvD1 HIS 23 HB3 -0.09 0.17 -0.01 -0.04 3.20 3.22 1sqvD1 HIS 23 HD2 -0.05 0.13 0.06 -0.04 6.97 7.06 1sqvD1 HIS 23 HE1 0.03 -0.09 0.00 -0.04 7.75 7.65 1sqvD1 THR 24 H 0.07 0.12 -0.05 -0.55 8.28 7.87 1sqvD1 THR 24 HA 0.01 0.12 0.58 -0.75 4.39 4.35 1sqvD1 THR 24 HB 0.05 0.05 -0.00 -0.04 4.32 4.38 1sqvD1 THR 24 HG23 0.02 0.02 0.07 -0.04 1.22 1.30 1sqvD1 SER 25 H 0.09 0.11 -0.36 -0.55 8.46 7.76 1sqvD1 SER 25 HA 0.11 0.07 0.38 -0.75 4.49 4.30 1sqvD1 SER 25 HB2 0.11 -0.04 0.07 -0.04 3.95 4.05 1sqvD1 SER 25 HB3 0.14 0.12 0.15 -0.04 3.93 4.29 1sqvD1 ILE 26 H 0.09 0.33 -0.14 -0.55 8.25 7.98 1sqvD1 ILE 26 HA 0.22 0.09 0.50 -0.75 4.18 4.23 1sqvD1 ILE 26 HB -0.09 0.13 0.05 -0.04 1.89 1.93 1sqvD1 ILE 26 HG12 0.08 0.12 -0.16 -0.04 1.49 1.50 1sqvD1 ILE 26 HG13 0.10 0.20 -0.16 -0.04 1.21 1.31 1sqvD1 ILE 26 HG23 0.03 -0.02 -0.03 -0.04 0.93 0.87 1sqvD1 ILE 26 HD13 -0.09 -0.03 -0.13 -0.04 0.88 0.59 1sqvD1 ARG 27 H 0.00 0.49 -0.18 -0.55 8.46 8.22 1sqvD1 ARG 27 HA -0.07 -0.01 0.31 -0.75 4.34 3.81 1sqvD1 ARG 27 HB2 -0.13 0.14 0.24 -0.04 1.90 2.11 1sqvD1 ARG 27 HB3 -0.05 0.07 0.20 -0.04 1.80 1.98 1sqvD1 ARG 27 HG2 -0.24 -0.01 -0.01 -0.04 1.67 1.37 1sqvD1 ARG 27 HG3 -0.73 -0.07 0.02 -0.04 1.67 0.85 1sqvD1 ARG 27 HD2 -0.41 0.15 -0.03 -0.04 3.22 2.88 1sqvD1 ARG 27 HD3 -0.16 -0.02 0.06 -0.04 3.22 3.07 1sqvD1 ARG 28 H 0.07 0.37 -0.14 -0.55 8.46 8.21 1sqvD1 ARG 28 HA -0.04 0.01 0.35 -0.75 4.34 3.91 1sqvD1 ARG 28 HB2 0.17 0.11 0.07 -0.04 1.90 2.20 1sqvD1 ARG 28 HB3 0.30 0.00 0.04 -0.04 1.80 2.10 1sqvD1 ARG 28 HG2 0.30 -0.05 0.04 -0.04 1.67 1.92 1sqvD1 ARG 28 HG3 0.15 0.19 0.13 -0.04 1.67 2.09 1sqvD1 ARG 28 HD2 0.21 0.02 0.00 -0.04 3.22 3.41 1sqvD1 ARG 28 HD3 0.40 0.01 -0.00 -0.04 3.22 3.59 1sqvD1 GLY 29 H 0.10 0.29 -0.51 -0.55 8.43 7.76 1sqvD1 GLY 29 HA2 0.03 -0.04 0.15 -0.51 4.01 3.64 1sqvD1 GLY 29 HA3 0.14 0.18 0.21 -0.51 4.01 4.02 1sqvD1 PHE 30 H -0.13 0.53 -0.06 -0.55 8.34 8.13 1sqvD1 PHE 30 HA -1.16 0.04 0.68 -0.75 4.62 3.42 1sqvD1 PHE 30 HB2 -0.16 -0.02 0.08 -0.04 3.15 3.01 1sqvD1 PHE 30 HB3 -0.00 0.17 0.13 -0.04 3.06 3.32 1sqvD1 PHE 30 HD2 0.05 0.01 -0.03 -0.04 7.28 7.26 1sqvD1 PHE 30 HE2 -0.38 0.02 -0.08 -0.04 7.38 6.91 1sqvD1 PHE 30 HZ -0.06 0.09 -0.09 -0.04 7.32 7.22 1sqvD1 GLN 31 H -0.08 0.39 -0.15 -0.55 8.47 8.09 1sqvD1 GLN 31 HA -0.39 0.01 0.36 -0.75 4.36 3.59 1sqvD1 GLN 31 HB2 -0.20 0.19 0.23 -0.04 2.15 2.33 1sqvD1 GLN 31 HB3 -0.29 -0.08 0.05 -0.04 2.02 1.66 1sqvD1 GLN 31 HG2 -0.16 -0.03 0.04 -0.04 2.40 2.21 1sqvD1 GLN 31 HG3 0.03 -0.00 0.04 -0.04 2.39 2.41 1sqvD1 GLN 31 HE21 -0.03 -0.08 0.02 -0.04 6.97 6.83 1sqvD1 GLN 31 HE22 0.15 -0.03 -0.02 -0.04 7.69 7.75 1sqvD1 VAL 32 H -0.15 0.48 -0.17 -0.55 8.24 7.86 1sqvD1 VAL 32 HA -0.10 -0.00 0.18 -0.75 4.13 3.45 1sqvD1 VAL 32 HB -0.02 0.10 0.14 -0.04 2.12 2.30 1sqvD1 VAL 32 HG13 0.01 0.00 -0.03 -0.04 0.97 0.92 1sqvD1 VAL 32 HG23 0.04 0.09 0.03 -0.04 0.95 1.07 1sqvD1 TYR 33 H -0.21 0.32 -0.34 -0.55 8.29 7.51 1sqvD1 TYR 33 HA -0.12 -0.05 0.48 -0.75 4.56 4.11 1sqvD1 TYR 33 HB2 -0.13 0.02 0.15 -0.04 3.06 3.06 1sqvD1 TYR 33 HB3 -0.36 0.06 0.25 -0.04 2.98 2.90 1sqvD1 TYR 33 HD2 -0.05 -0.01 -0.02 -0.04 7.15 7.04 1sqvD1 TYR 33 HE2 -0.01 0.05 -0.12 -0.04 6.85 6.72 1sqvD1 LYS 34 H -0.59 0.70 0.04 -0.55 8.42 8.02 1sqvD1 LYS 34 HA -0.59 -0.00 0.13 -0.75 4.32 3.11 1sqvD1 LYS 34 HB2 -1.17 -0.03 0.06 -0.04 1.87 0.69 1sqvD1 LYS 34 HB3 -0.61 0.01 0.05 -0.04 1.79 1.20 1sqvD1 LYS 34 HG2 -0.29 0.04 -0.01 -0.04 1.46 1.16 1sqvD1 LYS 34 HG3 -0.28 -0.02 -0.02 -0.04 1.46 1.09 1sqvD1 LYS 34 HD2 -0.14 -0.00 -0.03 -0.04 1.69 1.47 1sqvD1 LYS 34 HD3 -0.34 -0.05 -0.06 -0.04 1.68 1.18 1sqvD1 LYS 34 HE2 -0.15 -0.06 -0.07 -0.04 2.99 2.67 1sqvD1 LYS 34 HE3 -0.17 0.03 -0.11 -0.04 2.99 2.70 1sqvD1 GLN 35 H -0.32 0.41 -0.22 -0.55 8.47 7.79 1sqvD1 GLN 35 HA -0.18 0.06 0.45 -0.75 4.36 3.94 1sqvD1 GLN 35 HB2 -0.16 0.07 0.08 -0.04 2.15 2.10 1sqvD1 GLN 35 HB3 -0.12 -0.04 -0.01 -0.04 2.02 1.81 1sqvD1 GLN 35 HG2 -0.14 -0.02 -0.01 -0.04 2.40 2.18 1sqvD1 GLN 35 HG3 -0.23 -0.02 -0.01 -0.04 2.39 2.09 1sqvD1 GLN 35 HE21 -0.19 -0.21 -0.10 -0.04 6.97 6.43 1sqvD1 GLN 35 HE22 -0.15 0.07 -0.05 -0.04 7.69 7.53 1sqvD1 VAL 36 H -0.18 0.37 -0.07 -0.55 8.24 7.82 1sqvD1 VAL 36 HA -0.08 0.10 0.28 -0.75 4.13 3.67 1sqvD1 VAL 36 HB -0.05 0.03 0.18 -0.04 2.12 2.24 1sqvD1 VAL 36 HG13 -0.02 0.02 -0.02 -0.04 0.97 0.91 1sqvD1 VAL 36 HG23 -0.05 -0.01 0.01 -0.04 0.95 0.85 1sqvD1 CYS 37 H -0.15 0.30 0.28 -0.55 8.50 8.38 1sqvD1 CYS 37 HA 0.02 0.09 0.25 -0.75 4.58 4.19 1sqvD1 CYS 37 HB2 0.16 0.00 0.06 -0.04 2.97 3.14 1sqvD1 CYS 37 HB3 0.06 -0.01 0.07 -0.04 2.97 3.05 1sqvD1 SER 38 H -0.52 0.60 -0.12 -0.55 8.46 7.88 1sqvD1 SER 38 HA -0.34 0.11 0.06 -0.75 4.49 3.56 1sqvD1 SER 38 HB2 -0.42 -0.05 0.01 -0.04 3.95 3.45 1sqvD1 SER 38 HB3 -1.57 -0.11 -0.15 -0.04 3.93 2.05 1sqvD1 SER 39 H -0.18 0.27 -0.38 -0.55 8.46 7.62 1sqvD1 SER 39 HA -0.18 0.07 0.68 -0.75 4.49 4.31 1sqvD1 SER 39 HB2 -0.07 -0.04 0.15 -0.04 3.95 3.94 1sqvD1 SER 39 HB3 -0.11 -0.01 0.10 -0.04 3.93 3.87 1sqvD1 CYS 40 H -0.06 0.37 -0.00 -0.55 8.50 8.26 1sqvD1 CYS 40 HA 0.01 0.11 0.69 -0.75 4.58 4.63 1sqvD1 CYS 40 HB2 0.06 -0.01 -0.12 -0.04 2.97 2.86 1sqvD1 CYS 40 HB3 0.10 -0.01 0.03 -0.04 2.97 3.05 1sqvD1 HIS 41 H 0.03 0.12 0.03 -0.55 8.41 8.04 1sqvD1 HIS 41 HA 0.08 0.22 0.86 -0.75 4.63 5.03 1sqvD1 HIS 41 HB2 0.11 0.06 -0.08 -0.04 3.26 3.31 1sqvD1 HIS 41 HB3 0.17 -0.06 -0.21 -0.04 3.20 3.06 1sqvD1 HIS 41 HD2 0.06 0.01 -0.09 -0.04 6.97 6.90 1sqvD1 HIS 41 HE1 0.06 -0.04 -0.06 -0.04 7.75 7.67 1sqvD1 SER 42 H 0.10 0.26 0.07 -0.55 8.46 8.34 1sqvD1 SER 42 HA 0.10 0.08 0.35 -0.75 4.49 4.26 1sqvD1 SER 42 HB2 -0.01 -0.17 0.09 -0.04 3.95 3.82 1sqvD1 SER 42 HB3 0.03 0.11 0.05 -0.04 3.93 4.08 1sqvD1 MET 43 H 0.13 0.32 0.16 -0.55 8.47 8.53 1sqvD1 MET 43 HA -0.08 -0.20 0.29 -0.75 4.52 3.77 1sqvD1 MET 43 HB2 -0.03 0.16 0.01 -0.04 2.15 2.25 1sqvD1 MET 43 HB3 0.25 0.10 0.25 -0.04 2.03 2.58 1sqvD1 MET 43 HG2 -0.06 -0.09 0.04 -0.04 2.63 2.48 1sqvD1 MET 43 HG3 -0.13 -0.21 0.03 -0.04 2.56 2.21 1sqvD1 MET 43 HE3 0.23 -0.01 -0.03 -0.04 2.10 2.25 1sqvD1 ASP 44 H -0.29 0.08 0.02 -0.55 8.40 7.66 1sqvD1 ASP 44 HA -0.28 0.16 0.08 -0.75 4.63 3.83 1sqvD1 ASP 44 HB2 -0.90 -0.06 0.12 -0.04 2.71 1.83 1sqvD1 ASP 44 HB3 -0.74 0.06 0.06 -0.04 2.70 2.05 1sqvD1 TYR 45 H -0.33 -0.07 -0.32 -0.55 8.29 7.03 1sqvD1 TYR 45 HA -0.71 0.21 0.45 -0.75 4.56 3.75 1sqvD1 TYR 45 HB2 -0.20 -0.03 0.00 -0.04 3.06 2.79 1sqvD1 TYR 45 HB3 -0.20 0.05 0.05 -0.04 2.98 2.83 1sqvD1 TYR 45 HD2 -0.15 0.04 -0.10 -0.04 7.15 6.90 1sqvD1 TYR 45 HE2 -0.02 0.03 -0.04 -0.04 6.85 6.78 1sqvD1 VAL 46 H -0.26 0.09 0.05 -0.55 8.24 7.57 1sqvD1 VAL 46 HA -0.04 0.18 0.86 -0.75 4.13 4.38 1sqvD1 VAL 46 HB -0.25 0.04 0.06 -0.04 2.12 1.92 1sqvD1 VAL 46 HG13 -0.05 -0.01 0.09 -0.04 0.97 0.96 1sqvD1 VAL 46 HG23 -0.21 0.00 0.01 -0.04 0.95 0.72 1sqvD1 ALA 47 H 0.19 0.14 0.21 -0.55 8.40 8.39 1sqvD1 ALA 47 HA -0.56 0.19 0.58 -0.75 4.34 3.80 1sqvD1 ALA 47 HB3 -0.13 0.06 0.01 -0.04 1.41 1.31 1sqvD1 TYR 48 H 0.09 0.52 0.14 -0.55 8.29 8.49 1sqvD1 TYR 48 HA 0.17 0.08 0.59 -0.75 4.56 4.65 1sqvD1 TYR 48 HB2 0.07 -0.08 0.15 -0.04 3.06 3.16 1sqvD1 TYR 48 HB3 0.04 0.02 0.06 -0.04 2.98 3.06 1sqvD1 TYR 48 HD2 0.10 -0.04 -0.05 -0.04 7.15 7.12 1sqvD1 TYR 48 HE2 0.20 0.06 -0.10 -0.04 6.85 6.97 1sqvD1 ARG 49 H 0.05 0.54 0.06 -0.55 8.46 8.55 1sqvD1 ARG 49 HA 0.05 0.10 0.72 -0.75 4.34 4.45 1sqvD1 ARG 49 HB2 -0.03 -0.02 0.04 -0.04 1.90 1.85 1sqvD1 ARG 49 HB3 -0.01 -0.03 -0.02 -0.04 1.80 1.71 1sqvD1 ARG 49 HG2 -0.12 0.21 0.00 -0.04 1.67 1.73 1sqvD1 ARG 49 HG3 -0.29 -0.08 -0.05 -0.04 1.67 1.22 1sqvD1 ARG 49 HD2 -0.09 -0.04 -0.08 -0.04 3.22 2.97 1sqvD1 ARG 49 HD3 -0.10 -0.01 -0.06 -0.04 3.22 3.01 1sqvD1 HIS 50 H 0.01 0.16 -0.42 -0.55 8.41 7.62 1sqvD1 HIS 50 HA 0.15 0.06 0.29 -0.75 4.63 4.38 1sqvD1 HIS 50 HB2 0.14 0.19 0.22 -0.04 3.26 3.77 1sqvD1 HIS 50 HB3 0.45 0.04 0.07 -0.04 3.20 3.72 1sqvD1 HIS 50 HD2 0.07 -0.02 0.02 -0.04 6.97 6.99 1sqvD1 HIS 50 HE1 0.07 0.17 0.06 -0.04 7.75 8.00 1sqvD1 LEU 51 H 0.15 0.27 -0.50 -0.55 8.37 7.73 1sqvD1 LEU 51 HA -0.17 0.04 0.38 -0.75 4.35 3.85 1sqvD1 LEU 51 HB2 0.03 0.23 0.10 -0.04 1.64 1.95 1sqvD1 LEU 51 HB3 0.10 -0.15 0.12 -0.04 1.64 1.67 1sqvD1 LEU 51 HG 0.10 -0.00 -0.03 -0.04 1.64 1.66 1sqvD1 LEU 51 HD13 -0.23 0.01 -0.01 -0.04 0.93 0.65 1sqvD1 LEU 51 HD23 -0.16 -0.01 -0.01 -0.04 0.89 0.66 1sqvD1 VAL 52 H 0.08 0.44 -0.54 -0.55 8.24 7.66 1sqvD1 VAL 52 HA 0.05 0.12 -0.27 -0.75 4.13 3.27 1sqvD1 VAL 52 HB 0.04 0.14 0.07 -0.04 2.12 2.33 1sqvD1 VAL 52 HG13 0.03 -0.06 -0.12 -0.04 0.97 0.77 1sqvD1 VAL 52 HG23 0.05 0.01 -0.01 -0.04 0.95 0.96 1sqvD1 GLY 53 H 0.05 0.13 -0.09 -0.55 8.43 7.97 1sqvD1 GLY 53 HA2 0.01 0.03 0.55 -0.51 4.01 4.09 1sqvD1 GLY 53 HA3 0.02 -0.01 0.34 -0.51 4.01 3.85 1sqvD1 VAL 54 H -0.16 0.22 -0.35 -0.55 8.24 7.40 1sqvD1 VAL 54 HA -0.38 -0.01 -0.24 -0.75 4.13 2.75 1sqvD1 VAL 54 HB -0.76 -0.04 0.13 -0.04 2.12 1.41 1sqvD1 VAL 54 HG13 -1.12 -0.02 -0.05 -0.04 0.97 -0.26 1sqvD1 VAL 54 HG23 -0.39 0.01 0.06 -0.04 0.95 0.59 1sqvD1 CYS 55 H -0.28 0.19 0.23 -0.55 8.50 8.09 1sqvD1 CYS 55 HA -0.23 0.14 0.83 -0.75 4.58 4.56 1sqvD1 CYS 55 HB2 -0.57 -0.02 0.01 -0.04 2.97 2.35 1sqvD1 CYS 55 HB3 -0.29 0.06 -0.01 -0.04 2.97 2.69 1sqvD1 TYR 56 H -0.05 0.19 0.15 -0.55 8.29 8.02 1sqvD1 TYR 56 HA -0.03 0.07 0.57 -0.75 4.56 4.42 1sqvD1 TYR 56 HB2 -0.07 0.01 -0.05 -0.04 3.06 2.91 1sqvD1 TYR 56 HB3 -0.02 -0.02 0.02 -0.04 2.98 2.92 1sqvD1 TYR 56 HD2 -0.10 -0.03 0.01 -0.04 7.15 6.99 1sqvD1 TYR 56 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 1sqvD1 THR 57 H 0.11 0.05 0.15 -0.55 8.28 8.05 1sqvD1 THR 57 HA 0.04 0.35 0.80 -0.75 4.39 4.83 1sqvD1 THR 57 HB 0.03 0.16 0.15 -0.04 4.32 4.61 1sqvD1 THR 57 HG23 0.05 -0.07 0.11 -0.04 1.22 1.27 1sqvD1 GLU 58 H 0.03 0.29 0.07 -0.55 8.60 8.45 1sqvD1 GLU 58 HA 0.03 0.11 0.49 -0.75 4.29 4.16 1sqvD1 GLU 58 HB2 0.02 -0.00 0.17 -0.04 2.09 2.24 1sqvD1 GLU 58 HB3 0.02 0.04 0.06 -0.04 1.99 2.06 1sqvD1 GLU 58 HG2 0.02 0.03 0.09 -0.04 2.34 2.43 1sqvD1 GLU 58 HG3 0.01 0.04 0.05 -0.04 2.34 2.41 1sqvD1 ASP 59 H 0.02 0.10 -0.15 -0.55 8.40 7.83 1sqvD1 ASP 59 HA 0.01 0.11 0.15 -0.75 4.63 4.14 1sqvD1 ASP 59 HB2 0.02 0.01 0.01 -0.04 2.71 2.71 1sqvD1 ASP 59 HB3 0.01 0.07 0.03 -0.04 2.70 2.77 1sqvD1 GLU 60 H 0.05 0.01 -0.21 -0.55 8.60 7.90 1sqvD1 GLU 60 HA 0.03 0.08 0.36 -0.75 4.29 4.00 1sqvD1 GLU 60 HB2 0.13 -0.15 0.22 -0.04 2.09 2.25 1sqvD1 GLU 60 HB3 0.19 0.07 0.03 -0.04 1.99 2.24 1sqvD1 GLU 60 HG2 0.23 0.06 0.03 -0.04 2.34 2.62 1sqvD1 GLU 60 HG3 0.09 0.02 0.06 -0.04 2.34 2.47 1sqvD1 ALA 61 H 0.03 0.58 -0.14 -0.55 8.40 8.33 1sqvD1 ALA 61 HA -0.09 -0.00 0.24 -0.75 4.34 3.73 1sqvD1 ALA 61 HB3 0.05 0.04 0.03 -0.04 1.41 1.48 1sqvD1 LYS 62 H -0.01 0.33 -0.17 -0.55 8.42 8.01 1sqvD1 LYS 62 HA -0.05 0.16 0.48 -0.75 4.32 4.16 1sqvD1 LYS 62 HB2 -0.01 0.05 0.17 -0.04 1.87 2.03 1sqvD1 LYS 62 HB3 -0.03 0.02 0.10 -0.04 1.79 1.84 1sqvD1 LYS 62 HG2 -0.02 0.08 0.11 -0.04 1.46 1.59 1sqvD1 LYS 62 HG3 -0.01 -0.04 0.08 -0.04 1.46 1.45 1sqvD1 LYS 62 HD2 -0.01 0.00 0.02 -0.04 1.69 1.67 1sqvD1 LYS 62 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 1sqvD1 LYS 62 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.90 1sqvD1 LYS 62 HE3 0.00 0.04 -0.08 -0.04 2.99 2.91 1sqvD1 ALA 63 H -0.04 0.36 -0.17 -0.55 8.40 8.00 1sqvD1 ALA 63 HA -0.06 0.05 0.08 -0.75 4.34 3.66 1sqvD1 ALA 63 HB3 -0.03 0.01 0.09 -0.04 1.41 1.44 1sqvD1 LEU 64 H -0.10 0.32 -0.15 -0.55 8.37 7.89 1sqvD1 LEU 64 HA -0.08 0.13 0.76 -0.75 4.35 4.40 1sqvD1 LEU 64 HB2 -0.03 0.01 -0.06 -0.04 1.64 1.52 1sqvD1 LEU 64 HB3 0.03 -0.01 0.06 -0.04 1.64 1.68 1sqvD1 LEU 64 HG -0.12 0.43 0.05 -0.04 1.64 1.96 1sqvD1 LEU 64 HD13 -0.57 -0.05 -0.13 -0.04 0.93 0.14 1sqvD1 LEU 64 HD23 -0.04 -0.03 -0.05 -0.04 0.89 0.73 1sqvD1 ALA 65 H -0.34 0.68 0.00 -0.55 8.40 8.19 1sqvD1 ALA 65 HA -1.55 0.03 0.56 -0.75 4.34 2.62 1sqvD1 ALA 65 HB3 -0.38 -0.04 -0.21 -0.04 1.41 0.75 1sqvD1 GLU 66 H -0.18 0.22 -0.28 -0.55 8.60 7.81 1sqvD1 GLU 66 HA -0.08 0.38 0.51 -0.75 4.29 4.34 1sqvD1 GLU 66 HB2 -0.08 -0.06 0.05 -0.04 2.09 1.96 1sqvD1 GLU 66 HB3 -0.05 -0.06 0.07 -0.04 1.99 1.91 1sqvD1 GLU 66 HG2 -0.03 -0.12 0.03 -0.04 2.34 2.18 1sqvD1 GLU 66 HG3 -0.05 0.11 -0.10 -0.04 2.34 2.27 1sqvD1 GLU 67 H -0.14 0.16 -0.80 -0.55 8.60 7.28 1sqvD1 GLU 67 HA -0.04 0.05 0.45 -0.75 4.29 3.98 1sqvD1 GLU 67 HB2 -0.06 0.23 0.18 -0.04 2.09 2.40 1sqvD1 GLU 67 HB3 -0.04 -0.06 0.22 -0.04 1.99 2.06 1sqvD1 GLU 67 HG2 -0.04 -0.06 0.04 -0.04 2.34 2.24 1sqvD1 GLU 67 HG3 -0.05 0.21 0.06 -0.04 2.34 2.52 1sqvD1 VAL 68 H -0.04 0.49 -0.54 -0.55 8.24 7.60 1sqvD1 VAL 68 HA -0.00 0.05 0.58 -0.75 4.13 4.00 1sqvD1 VAL 68 HB 0.05 0.02 -0.08 -0.04 2.12 2.07 1sqvD1 VAL 68 HG13 0.04 0.03 -0.02 -0.04 0.97 0.97 1sqvD1 VAL 68 HG23 0.05 -0.00 -0.20 -0.04 0.95 0.76 1sqvD1 GLU 69 H 0.01 0.17 0.12 -0.55 8.60 8.36 1sqvD1 GLU 69 HA 0.02 0.29 0.91 -0.75 4.29 4.75 1sqvD1 GLU 69 HB2 0.01 0.03 0.10 -0.04 2.09 2.20 1sqvD1 GLU 69 HB3 0.02 -0.10 -0.07 -0.04 1.99 1.81 1sqvD1 GLU 69 HG2 0.01 0.02 -0.17 -0.04 2.34 2.15 1sqvD1 GLU 69 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.24 1sqvD1 VAL 70 H 0.03 0.02 0.23 -0.55 8.24 7.97 1sqvD1 VAL 70 HA 0.04 0.27 0.24 -0.75 4.13 3.93 1sqvD1 VAL 70 HB 0.02 -0.20 0.05 -0.04 2.12 1.95 1sqvD1 VAL 70 HG13 0.03 0.01 -0.21 -0.04 0.97 0.75 1sqvD1 VAL 70 HG23 0.06 0.04 -0.24 -0.04 0.95 0.76 1sqvD1 GLN 71 H 0.00 -0.38 0.20 -0.55 8.47 7.75 1sqvD1 GLN 71 HA -0.10 0.00 0.29 -0.75 4.36 3.79 1sqvD1 GLN 71 HB2 -0.02 0.02 0.23 -0.04 2.15 2.33 1sqvD1 GLN 71 HB3 -0.03 0.17 0.45 -0.04 2.02 2.57 1sqvD1 GLN 71 HG2 -0.12 -0.03 -0.20 -0.04 2.40 2.01 1sqvD1 GLN 71 HG3 -0.09 0.18 -0.01 -0.04 2.39 2.42 1sqvD1 GLN 71 HE21 -0.01 -0.03 0.02 -0.04 6.97 6.90 1sqvD1 GLN 71 HE22 -0.04 -0.00 0.01 -0.04 7.69 7.62 1sqvD1 ASP 72 H -0.32 -0.07 -0.07 -0.55 8.40 7.39 1sqvD1 ASP 72 HA -0.18 0.17 0.70 -0.75 4.63 4.56 1sqvD1 ASP 72 HB2 -0.24 -0.09 0.04 -0.04 2.71 2.37 1sqvD1 ASP 72 HB3 -0.73 0.13 -0.02 -0.04 2.70 2.05 1sqvD1 GLY 73 H -0.18 0.10 0.08 -0.55 8.43 7.88 1sqvD1 GLY 73 HA2 -0.17 0.17 0.73 -0.51 4.01 4.23 1sqvD1 GLY 73 HA3 -0.10 0.07 0.25 -0.51 4.01 3.73 1sqvD1 PRO 74 HA 0.09 -0.13 -0.10 -0.51 4.44 3.79 1sqvD1 PRO 74 HB2 0.05 0.07 -0.11 -0.04 2.28 2.25 1sqvD1 PRO 74 HB3 0.03 -0.13 0.02 -0.04 2.02 1.90 1sqvD1 PRO 74 HG2 0.01 0.10 0.03 -0.04 2.03 2.13 1sqvD1 PRO 74 HG3 -0.01 0.10 0.08 -0.04 2.03 2.16 1sqvD1 PRO 74 HD2 0.01 0.14 0.03 -0.04 3.68 3.82 1sqvD1 PRO 74 HD3 -0.03 0.12 0.09 -0.04 3.65 3.79 1sqvD1 ASN 75 H 0.37 0.06 0.06 -0.55 8.53 8.48 1sqvD1 ASN 75 HA 0.11 0.20 0.89 -0.75 4.76 5.21 1sqvD1 ASN 75 HB2 0.09 0.03 0.15 -0.04 2.88 3.10 1sqvD1 ASN 75 HB3 0.02 -0.03 0.13 -0.04 2.79 2.87 1sqvD1 ASN 75 HD21 -0.06 0.03 0.04 -0.04 7.03 7.00 1sqvD1 ASN 75 HD22 -0.15 -0.00 0.05 -0.04 7.74 7.60 1sqvD1 GLU 76 H 0.04 0.25 0.08 -0.55 8.60 8.43 1sqvD1 GLU 76 HA 0.02 0.08 0.42 -0.75 4.29 4.07 1sqvD1 GLU 76 HB2 0.01 -0.07 -0.05 -0.04 2.09 1.95 1sqvD1 GLU 76 HB3 0.01 0.07 -0.23 -0.04 1.99 1.80 1sqvD1 GLU 76 HG2 0.01 0.02 0.09 -0.04 2.34 2.42 1sqvD1 GLU 76 HG3 0.01 0.00 0.03 -0.04 2.34 2.33 1sqvD1 ASP 77 H 0.04 0.36 0.09 -0.55 8.40 8.33 1sqvD1 ASP 77 HA 0.02 0.19 0.88 -0.75 4.63 4.96 1sqvD1 ASP 77 HB2 0.03 -0.04 0.06 -0.04 2.71 2.72 1sqvD1 ASP 77 HB3 0.02 0.05 -0.02 -0.04 2.70 2.71 1sqvD1 GLY 78 H 0.05 0.30 0.16 -0.55 8.43 8.40 1sqvD1 GLY 78 HA2 0.04 -0.08 0.16 -0.51 4.01 3.62 1sqvD1 GLY 78 HA3 0.03 0.19 0.48 -0.51 4.01 4.19 1sqvD1 GLU 79 H 0.07 -0.19 0.15 -0.55 8.60 8.07 1sqvD1 GLU 79 HA 0.04 0.26 0.10 -0.75 4.29 3.94 1sqvD1 GLU 79 HB2 0.11 0.07 -0.15 -0.04 2.09 2.07 1sqvD1 GLU 79 HB3 0.06 0.08 -0.11 -0.04 1.99 1.98 1sqvD1 GLU 79 HG2 0.06 0.05 -0.03 -0.04 2.34 2.38 1sqvD1 GLU 79 HG3 0.07 -0.22 0.05 -0.04 2.34 2.20 1sqvD1 MET 80 H 0.06 -0.26 0.11 -0.55 8.47 7.83 1sqvD1 MET 80 HA -0.10 -0.10 0.40 -0.75 4.52 3.97 1sqvD1 MET 80 HB2 -0.02 0.13 0.33 -0.04 2.15 2.55 1sqvD1 MET 80 HB3 -0.08 0.11 0.13 -0.04 2.03 2.14 1sqvD1 MET 80 HG2 0.00 0.01 -0.41 -0.04 2.63 2.19 1sqvD1 MET 80 HG3 -0.02 0.05 -0.01 -0.04 2.56 2.55 1sqvD1 MET 80 HE3 -0.01 0.02 -0.04 -0.04 2.10 2.03 1sqvD1 PHE 81 H -0.39 0.04 0.01 -0.55 8.34 7.45 1sqvD1 PHE 81 HA 0.01 0.26 0.62 -0.75 4.62 4.76 1sqvD1 PHE 81 HB2 0.00 -0.07 0.22 -0.04 3.15 3.26 1sqvD1 PHE 81 HB3 0.00 -0.00 0.01 -0.04 3.06 3.03 1sqvD1 PHE 81 HD2 0.00 -0.01 0.01 -0.04 7.28 7.24 1sqvD1 PHE 81 HE2 0.00 -0.04 -0.08 -0.04 7.38 7.22 1sqvD1 PHE 81 HZ 0.00 0.04 -0.03 -0.04 7.32 7.28 1sqvD1 MET 82 H 0.42 0.25 0.21 -0.55 8.47 8.80 1sqvD1 MET 82 HA 0.04 -0.07 0.46 -0.75 4.52 4.19 1sqvD1 MET 82 HB2 0.08 0.08 -0.10 -0.04 2.15 2.17 1sqvD1 MET 82 HB3 0.08 0.04 -0.08 -0.04 2.03 2.03 1sqvD1 MET 82 HG2 0.04 0.06 -0.12 -0.04 2.63 2.57 1sqvD1 MET 82 HG3 0.03 -0.43 -0.03 -0.04 2.56 2.09 1sqvD1 MET 82 HE3 0.02 0.01 -0.33 -0.04 2.10 1.76 1sqvD1 ARG 83 H 0.05 -0.09 0.25 -0.55 8.46 8.13 1sqvD1 ARG 83 HA 0.13 0.28 0.74 -0.75 4.34 4.74 1sqvD1 ARG 83 HB2 0.04 -0.18 -0.08 -0.04 1.90 1.64 1sqvD1 ARG 83 HB3 0.03 0.05 0.02 -0.04 1.80 1.86 1sqvD1 ARG 83 HG2 0.09 0.13 0.09 -0.04 1.67 1.93 1sqvD1 ARG 83 HG3 0.13 0.01 -0.02 -0.04 1.67 1.74 1sqvD1 ARG 83 HD2 0.03 -0.27 -0.04 -0.04 3.22 2.90 1sqvD1 ARG 83 HD3 0.04 0.05 -0.03 -0.04 3.22 3.23 1sqvD1 PRO 84 HA 0.00 0.22 0.69 -0.51 4.44 4.84 1sqvD1 PRO 84 HB2 -0.00 0.00 0.08 -0.04 2.28 2.33 1sqvD1 PRO 84 HB3 -0.01 0.09 0.16 -0.04 2.02 2.22 1sqvD1 PRO 84 HG2 0.02 -0.00 0.12 -0.04 2.03 2.12 1sqvD1 PRO 84 HG3 0.01 0.06 0.13 -0.04 2.03 2.20 1sqvD1 PRO 84 HD2 0.06 0.02 0.28 -0.04 3.68 4.01 1sqvD1 PRO 84 HD3 0.05 0.17 0.21 -0.04 3.65 4.04 1sqvD1 GLY 85 H 0.01 -0.12 -0.21 -0.55 8.43 7.57 1sqvD1 GLY 85 HA2 0.01 -0.17 0.26 -0.51 4.01 3.60 1sqvD1 GLY 85 HA3 -0.04 0.60 0.67 -0.51 4.01 4.73 1sqvD1 LYS 86 H 0.01 0.00 0.03 -0.55 8.42 7.91 1sqvD1 LYS 86 HA -0.01 0.22 -0.08 -0.75 4.32 3.69 1sqvD1 LYS 86 HB2 0.02 -0.26 0.27 -0.04 1.87 1.85 1sqvD1 LYS 86 HB3 0.00 0.05 0.13 -0.04 1.79 1.93 1sqvD1 LYS 86 HG2 0.01 -0.04 -0.12 -0.04 1.46 1.26 1sqvD1 LYS 86 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1sqvD1 LYS 86 HD2 0.01 0.03 -0.01 -0.04 1.69 1.67 1sqvD1 LYS 86 HD3 0.00 0.00 0.00 -0.04 1.68 1.64 1sqvD1 LYS 86 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.84 1sqvD1 LYS 86 HE3 0.01 0.02 -0.03 -0.04 2.99 2.96 1sqvD1 LEU 87 H 0.07 0.12 0.06 -0.55 8.37 8.08 1sqvD1 LEU 87 HA 0.13 0.06 0.32 -0.75 4.35 4.11 1sqvD1 LEU 87 HB2 0.01 -0.02 -0.66 -0.04 1.64 0.93 1sqvD1 LEU 87 HB3 0.02 -0.01 -0.23 -0.04 1.64 1.38 1sqvD1 LEU 87 HG 0.01 0.13 0.00 -0.04 1.64 1.74 1sqvD1 LEU 87 HD13 0.00 0.02 -0.05 -0.04 0.93 0.86 1sqvD1 LEU 87 HD23 0.04 -0.02 -0.17 -0.04 0.89 0.71 1sqvD1 SER 88 H 0.02 0.00 0.19 -0.55 8.46 8.12 1sqvD1 SER 88 HA -0.06 0.11 0.27 -0.75 4.49 4.05 1sqvD1 SER 88 HB2 -0.03 -0.02 0.03 -0.04 3.95 3.90 1sqvD1 SER 88 HB3 -0.05 0.07 0.04 -0.04 3.93 3.94 1sqvD1 ASP 89 H 0.04 -0.18 0.10 -0.55 8.40 7.81 1sqvD1 ASP 89 HA -0.02 0.06 0.64 -0.75 4.63 4.56 1sqvD1 ASP 89 HB2 0.25 -0.10 0.05 -0.04 2.71 2.87 1sqvD1 ASP 89 HB3 0.19 0.24 0.02 -0.04 2.70 3.10 1sqvD1 TYR 90 H -0.01 0.09 0.13 -0.55 8.29 7.95 1sqvD1 TYR 90 HA -0.19 0.04 0.66 -0.75 4.56 4.32 1sqvD1 TYR 90 HB2 0.00 -0.07 0.03 -0.04 3.06 2.99 1sqvD1 TYR 90 HB3 -0.10 0.07 0.02 -0.04 2.98 2.93 1sqvD1 TYR 90 HD2 -0.03 -0.03 -0.14 -0.04 7.15 6.90 1sqvD1 TYR 90 HE2 0.06 -0.04 -0.00 -0.04 6.85 6.83 1sqvD1 PHE 91 H -0.30 0.46 0.04 -0.55 8.34 7.99 1sqvD1 PHE 91 HA 0.13 0.21 -0.04 -0.75 4.62 4.17 1sqvD1 PHE 91 HB2 0.12 -0.08 0.13 -0.04 3.15 3.29 1sqvD1 PHE 91 HB3 0.12 0.07 0.00 -0.04 3.06 3.22 1sqvD1 PHE 91 HD2 -0.35 0.09 -0.08 -0.04 7.28 6.90 1sqvD1 PHE 91 HE2 -0.56 -0.05 -0.25 -0.04 7.38 6.48 1sqvD1 PHE 91 HZ -0.10 -0.02 -0.21 -0.04 7.32 6.96 1sqvD1 PRO 92 HA 0.07 -0.01 0.70 -0.51 4.44 4.68 1sqvD1 PRO 92 HB2 0.09 0.11 0.12 -0.04 2.28 2.55 1sqvD1 PRO 92 HB3 0.08 0.00 0.10 -0.04 2.02 2.16 1sqvD1 PRO 92 HG2 0.14 0.05 0.05 -0.04 2.03 2.22 1sqvD1 PRO 92 HG3 0.26 0.01 0.02 -0.04 2.03 2.27 1sqvD1 PRO 92 HD2 0.19 0.18 -0.05 -0.04 3.68 3.97 1sqvD1 PRO 92 HD3 0.26 -0.09 -0.33 -0.04 3.65 3.44 1sqvD1 LYS 93 H 0.08 -0.03 -0.15 -0.55 8.42 7.77 1sqvD1 LYS 93 HA 0.03 0.27 0.78 -0.75 4.32 4.65 1sqvD1 LYS 93 HB2 0.06 0.01 0.05 -0.04 1.87 1.94 1sqvD1 LYS 93 HB3 -0.02 0.13 0.09 -0.04 1.79 1.95 1sqvD1 LYS 93 HG2 0.24 -0.06 -0.38 -0.04 1.46 1.22 1sqvD1 LYS 93 HG3 0.11 0.02 -0.09 -0.04 1.46 1.45 1sqvD1 LYS 93 HD2 0.08 0.12 -0.17 -0.04 1.69 1.68 1sqvD1 LYS 93 HD3 0.20 -0.09 -0.57 -0.04 1.68 1.18 1sqvD1 LYS 93 HE2 0.08 -0.06 -0.10 -0.04 2.99 2.87 1sqvD1 LYS 93 HE3 0.06 0.06 -0.08 -0.04 2.99 2.99 1sqvD1 PRO 94 HA -0.20 0.05 -0.08 -0.51 4.44 3.70 1sqvD1 PRO 94 HB2 -1.21 0.09 -0.14 -0.04 2.28 0.98 1sqvD1 PRO 94 HB3 -0.38 0.10 0.02 -0.04 2.02 1.72 1sqvD1 PRO 94 HG2 -0.44 0.08 -0.28 -0.04 2.03 1.36 1sqvD1 PRO 94 HG3 -0.22 -0.05 -0.36 -0.04 2.03 1.35 1sqvD1 PRO 94 HD2 -0.05 0.03 -0.37 -0.04 3.68 3.24 1sqvD1 PRO 94 HD3 -0.03 0.13 -0.27 -0.04 3.65 3.44 1sqvD1 TYR 95 H -0.08 0.11 0.17 -0.55 8.29 7.95 1sqvD1 TYR 95 HA 0.01 0.20 0.65 -0.75 4.56 4.67 1sqvD1 TYR 95 HB2 -0.01 -0.01 0.07 -0.04 3.06 3.08 1sqvD1 TYR 95 HB3 -0.00 -0.10 -0.31 -0.04 2.98 2.53 1sqvD1 TYR 95 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.07 1sqvD1 TYR 95 HE2 -0.03 0.02 0.07 -0.04 6.85 6.87 1sqvD1 PRO 96 HA 0.05 0.14 0.37 -0.51 4.44 4.49 1sqvD1 PRO 96 HB2 0.04 -0.05 0.07 -0.04 2.28 2.30 1sqvD1 PRO 96 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 1sqvD1 PRO 96 HG2 0.05 -0.00 0.07 -0.04 2.03 2.10 1sqvD1 PRO 96 HG3 0.04 0.17 0.00 -0.04 2.03 2.20 1sqvD1 PRO 96 HD2 0.10 -0.00 0.16 -0.04 3.68 3.89 1sqvD1 PRO 96 HD3 0.13 0.35 0.39 -0.04 3.65 4.48 1sqvD1 ASN 97 H 0.09 0.10 -0.51 -0.55 8.53 7.66 1sqvD1 ASN 97 HA 0.03 0.23 0.65 -0.75 4.76 4.91 1sqvD1 ASN 97 HB2 0.03 0.08 -0.04 -0.04 2.88 2.91 1sqvD1 ASN 97 HB3 0.01 -0.54 -0.02 -0.04 2.79 2.21 1sqvD1 ASN 97 HD21 0.01 0.07 0.08 -0.04 7.03 7.16 1sqvD1 ASN 97 HD22 0.01 -0.25 0.20 -0.04 7.74 7.65 1sqvD1 PRO 98 HA 0.03 0.22 0.70 -0.51 4.44 4.88 1sqvD1 PRO 98 HB2 0.01 -0.01 0.14 -0.04 2.28 2.38 1sqvD1 PRO 98 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 1sqvD1 PRO 98 HG2 0.02 0.04 0.10 -0.04 2.03 2.15 1sqvD1 PRO 98 HG3 0.03 0.08 0.08 -0.04 2.03 2.17 1sqvD1 PRO 98 HD2 0.02 0.07 0.23 -0.04 3.68 3.96 1sqvD1 PRO 98 HD3 0.03 0.20 -0.05 -0.04 3.65 3.79 1sqvD1 GLU 99 H 0.00 0.18 0.09 -0.55 8.60 8.32 1sqvD1 GLU 99 HA -0.02 0.15 0.38 -0.75 4.29 4.05 1sqvD1 GLU 99 HB2 -0.02 0.08 0.10 -0.04 2.09 2.21 1sqvD1 GLU 99 HB3 -0.01 0.06 0.05 -0.04 1.99 2.05 1sqvD1 GLU 99 HG2 -0.00 -0.04 0.06 -0.04 2.34 2.32 1sqvD1 GLU 99 HG3 -0.00 0.06 0.02 -0.04 2.34 2.37 1sqvD1 ALA 100 H -0.01 0.02 -0.29 -0.55 8.40 7.57 1sqvD1 ALA 100 HA -0.09 0.16 0.84 -0.75 4.34 4.50 1sqvD1 ALA 100 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1sqvD1 ALA 101 H -0.08 0.29 -0.31 -0.55 8.40 7.76 1sqvD1 ALA 101 HA -0.67 0.16 0.70 -0.75 4.34 3.77 1sqvD1 ALA 101 HB3 -0.01 0.06 0.20 -0.04 1.41 1.61 1sqvD1 ARG 102 H -0.07 0.04 0.11 -0.55 8.46 7.99 1sqvD1 ARG 102 HA -0.05 0.57 0.58 -0.75 4.34 4.68 1sqvD1 ARG 102 HB2 -0.03 -0.24 0.11 -0.04 1.90 1.70 1sqvD1 ARG 102 HB3 -0.02 -0.04 0.09 -0.04 1.80 1.79 1sqvD1 ARG 102 HG2 -0.01 0.21 -0.23 -0.04 1.67 1.59 1sqvD1 ARG 102 HG3 -0.01 -0.11 -0.08 -0.04 1.67 1.43 1sqvD1 ARG 102 HD2 0.00 -0.11 -0.06 -0.04 3.22 3.01 1sqvD1 ARG 102 HD3 -0.00 0.11 -0.13 -0.04 3.22 3.16 1sqvD1 ALA 103 H -0.11 -0.01 -0.30 -0.55 8.40 7.43 1sqvD1 ALA 103 HA -0.05 0.13 0.85 -0.75 4.34 4.51 1sqvD1 ALA 103 HB3 -0.06 -0.04 0.10 -0.04 1.41 1.37 1sqvD1 ALA 104 H -0.25 -0.01 -0.32 -0.55 8.40 7.28 1sqvD1 ALA 104 HA -0.11 -0.01 0.23 -0.75 4.34 3.69 1sqvD1 ALA 104 HB3 -0.47 0.01 0.08 -0.04 1.41 0.99 1sqvD1 ASN 105 H -0.17 0.57 -0.07 -0.55 8.53 8.31 1sqvD1 ASN 105 HA -0.01 0.07 0.63 -0.75 4.76 4.70 1sqvD1 ASN 105 HB2 -0.04 0.23 0.00 -0.04 2.88 3.03 1sqvD1 ASN 105 HB3 0.01 -0.05 -0.03 -0.04 2.79 2.69 1sqvD1 ASN 105 HD21 0.08 -0.02 0.03 -0.04 7.03 7.08 1sqvD1 ASN 105 HD22 -0.07 0.09 0.05 -0.04 7.74 7.76 1sqvD1 ASN 106 H 0.02 0.09 0.03 -0.55 8.53 8.12 1sqvD1 ASN 106 HA -0.01 0.12 0.25 -0.75 4.76 4.36 1sqvD1 ASN 106 HB2 0.01 0.03 0.07 -0.04 2.88 2.95 1sqvD1 ASN 106 HB3 0.02 -0.05 0.09 -0.04 2.79 2.81 1sqvD1 ASN 106 HD21 -0.00 -0.06 0.00 -0.04 7.03 6.93 1sqvD1 ASN 106 HD22 -0.01 0.11 -0.02 -0.04 7.74 7.78 1sqvD1 GLY 107 H -0.01 0.14 0.21 -0.55 8.43 8.23 1sqvD1 GLY 107 HA2 0.00 -0.04 0.31 -0.51 4.01 3.77 1sqvD1 GLY 107 HA3 0.01 -0.06 0.66 -0.51 4.01 4.11 1sqvD1 ALA 108 H 0.02 -0.03 0.07 -0.55 8.40 7.91 1sqvD1 ALA 108 HA 0.04 -0.10 0.37 -0.75 4.34 3.88 1sqvD1 ALA 108 HB3 0.04 0.01 -0.22 -0.04 1.41 1.19 1sqvD1 LEU 109 H 0.04 0.02 0.10 -0.55 8.37 7.98 1sqvD1 LEU 109 HA 0.00 0.21 0.61 -0.75 4.35 4.41 1sqvD1 LEU 109 HB2 0.05 -0.07 0.15 -0.04 1.64 1.73 1sqvD1 LEU 109 HB3 0.04 -0.00 -0.12 -0.04 1.64 1.52 1sqvD1 LEU 109 HG 0.02 0.05 0.01 -0.04 1.64 1.67 1sqvD1 LEU 109 HD13 0.03 -0.02 0.01 -0.04 0.93 0.91 1sqvD1 LEU 109 HD23 0.03 -0.01 0.04 -0.04 0.89 0.91 1sqvD1 PRO 110 HA 0.06 0.14 0.72 -0.51 4.44 4.86 1sqvD1 PRO 110 HB2 -0.91 0.06 0.06 -0.04 2.28 1.46 1sqvD1 PRO 110 HB3 -0.18 -0.01 0.07 -0.04 2.02 1.87 1sqvD1 PRO 110 HG2 -0.06 0.08 0.23 -0.04 2.03 2.23 1sqvD1 PRO 110 HG3 -0.05 0.04 0.09 -0.04 2.03 2.07 1sqvD1 PRO 110 HD2 -0.03 -0.00 0.14 -0.04 3.68 3.75 1sqvD1 PRO 110 HD3 -0.02 0.30 -0.26 -0.04 3.65 3.63 1sqvD1 PRO 111 HA 0.09 0.02 0.33 -0.51 4.44 4.37 1sqvD1 PRO 111 HB2 0.05 0.05 -0.07 -0.04 2.28 2.28 1sqvD1 PRO 111 HB3 0.13 -0.02 0.06 -0.04 2.02 2.15 1sqvD1 PRO 111 HG2 0.10 0.03 0.02 -0.04 2.03 2.15 1sqvD1 PRO 111 HG3 0.11 0.09 0.01 -0.04 2.03 2.20 1sqvD1 PRO 111 HD2 0.28 0.07 0.10 -0.04 3.68 4.09 1sqvD1 PRO 111 HD3 0.17 0.24 0.27 -0.04 3.65 4.29 1sqvD1 ASP 112 H 0.08 0.07 0.17 -0.55 8.40 8.16 1sqvD1 ASP 112 HA 0.03 0.24 0.67 -0.75 4.63 4.82 1sqvD1 ASP 112 HB2 -0.11 -0.19 -0.06 -0.04 2.71 2.32 1sqvD1 ASP 112 HB3 -0.03 -0.07 0.05 -0.04 2.70 2.62 1sqvD1 LEU 113 H -0.08 0.70 0.32 -0.55 8.37 8.76 1sqvD1 LEU 113 HA -0.34 0.12 0.56 -0.75 4.35 3.94 1sqvD1 LEU 113 HB2 -0.08 0.03 0.02 -0.04 1.64 1.57 1sqvD1 LEU 113 HB3 -0.13 -0.06 0.09 -0.04 1.64 1.50 1sqvD1 LEU 113 HG 0.05 0.13 -0.03 -0.04 1.64 1.75 1sqvD1 LEU 113 HD13 -0.33 -0.00 -0.07 -0.04 0.93 0.49 1sqvD1 LEU 113 HD23 -0.18 -0.00 -0.20 -0.04 0.89 0.46 1sqvD1 SER 114 H -0.18 0.03 -0.02 -0.55 8.46 7.75 1sqvD1 SER 114 HA -0.15 0.10 0.51 -0.75 4.49 4.20 1sqvD1 SER 114 HB2 0.25 0.13 -0.03 -0.04 3.95 4.26 1sqvD1 SER 114 HB3 0.00 -0.06 0.03 -0.04 3.93 3.86 1sqvD1 TYR 115 H -0.51 0.19 -0.26 -0.55 8.29 7.16 1sqvD1 TYR 115 HA -0.10 0.20 0.08 -0.75 4.56 3.99 1sqvD1 TYR 115 HB2 -0.06 0.03 0.04 -0.04 3.06 3.04 1sqvD1 TYR 115 HB3 -0.01 -0.01 -0.07 -0.04 2.98 2.86 1sqvD1 TYR 115 HD2 0.04 -0.08 -0.15 -0.04 7.15 6.91 1sqvD1 TYR 115 HE2 0.00 -0.03 -0.02 -0.04 6.85 6.76 1sqvD1 ILE 116 H -0.23 0.32 -0.31 -0.55 8.25 7.49 1sqvD1 ILE 116 HA -0.08 0.09 -0.11 -0.75 4.18 3.32 1sqvD1 ILE 116 HB -0.29 -0.05 0.08 -0.04 1.89 1.59 1sqvD1 ILE 116 HG12 -0.37 0.03 -0.07 -0.04 1.49 1.03 1sqvD1 ILE 116 HG13 -0.18 0.08 -0.14 -0.04 1.21 0.93 1sqvD1 ILE 116 HG23 -0.11 0.02 -0.12 -0.04 0.93 0.67 1sqvD1 ILE 116 HD13 -0.09 -0.00 -0.06 -0.04 0.88 0.69 1sqvD1 VAL 117 H -0.11 0.19 -0.12 -0.55 8.24 7.65 1sqvD1 VAL 117 HA -0.08 0.14 0.44 -0.75 4.13 3.88 1sqvD1 VAL 117 HB -0.12 0.15 0.07 -0.04 2.12 2.17 1sqvD1 VAL 117 HG13 -0.12 -0.05 -0.11 -0.04 0.97 0.65 1sqvD1 VAL 117 HG23 -0.12 -0.02 -0.25 -0.04 0.95 0.52 1sqvD1 ARG 118 H -0.06 0.25 -0.10 -0.55 8.46 8.00 1sqvD1 ARG 118 HA -0.07 0.04 0.34 -0.75 4.34 3.90 1sqvD1 ARG 118 HB2 -0.05 0.13 0.07 -0.04 1.90 2.01 1sqvD1 ARG 118 HB3 -0.06 0.01 0.06 -0.04 1.80 1.76 1sqvD1 ARG 118 HG2 -0.08 -0.10 -0.10 -0.04 1.67 1.35 1sqvD1 ARG 118 HG3 -0.09 0.07 -0.04 -0.04 1.67 1.57 1sqvD1 ARG 118 HD2 -0.07 0.01 0.01 -0.04 3.22 3.13 1sqvD1 ARG 118 HD3 -0.06 -0.05 -0.04 -0.04 3.22 3.03 1sqvD1 ALA 119 H -0.02 0.14 -0.41 -0.55 8.40 7.56 1sqvD1 ALA 119 HA -0.04 0.10 0.63 -0.75 4.34 4.28 1sqvD1 ALA 119 HB3 0.17 -0.01 -0.03 -0.04 1.41 1.50 1sqvD1 ARG 120 H -0.11 0.11 -0.39 -0.55 8.46 7.52 1sqvD1 ARG 120 HA -0.20 0.12 0.39 -0.75 4.34 3.90 1sqvD1 ARG 120 HB2 -0.17 0.14 0.21 -0.04 1.90 2.04 1sqvD1 ARG 120 HB3 -0.35 -0.18 0.21 -0.04 1.80 1.44 1sqvD1 ARG 120 HG2 -0.22 0.07 -0.05 -0.04 1.67 1.43 1sqvD1 ARG 120 HG3 -0.49 -0.06 -0.01 -0.04 1.67 1.07 1sqvD1 ARG 120 HD2 -0.88 -0.01 -0.06 -0.04 3.22 2.23 1sqvD1 ARG 120 HD3 -0.33 0.05 -0.08 -0.04 3.22 2.82 1sqvD1 HIS 121 H -0.07 0.33 0.04 -0.55 8.41 8.16 1sqvD1 HIS 121 HA -0.01 -0.04 0.12 -0.75 4.63 3.95 1sqvD1 HIS 121 HB2 -0.01 0.03 -0.03 -0.04 3.26 3.21 1sqvD1 HIS 121 HB3 0.05 -0.06 0.07 -0.04 3.20 3.22 1sqvD1 HIS 121 HD2 -0.01 -0.12 0.00 -0.04 6.97 6.80 1sqvD1 HIS 121 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.67 1sqvD1 GLY 122 H 0.15 0.09 -0.01 -0.55 8.43 8.13 1sqvD1 GLY 122 HA2 0.13 -0.04 0.36 -0.51 4.01 3.96 1sqvD1 GLY 122 HA3 0.20 0.15 0.59 -0.51 4.01 4.44 1sqvD1 GLY 123 H 0.08 0.06 0.07 -0.55 8.43 8.10 1sqvD1 GLY 123 HA2 -0.02 0.50 0.62 -0.51 4.01 4.60 1sqvD1 GLY 123 HA3 -0.03 -0.02 0.42 -0.51 4.01 3.87 1sqvD1 GLU 124 H -0.13 0.13 0.15 -0.55 8.60 8.21 1sqvD1 GLU 124 HA -0.07 0.18 0.46 -0.75 4.29 4.10 1sqvD1 GLU 124 HB2 -1.26 0.01 0.01 -0.04 2.09 0.80 1sqvD1 GLU 124 HB3 -0.84 0.01 0.04 -0.04 1.99 1.15 1sqvD1 GLU 124 HG2 -0.60 0.07 -0.10 -0.04 2.34 1.67 1sqvD1 GLU 124 HG3 -0.31 0.03 -0.03 -0.04 2.34 1.99 1sqvD1 ASP 125 H 0.24 -0.02 -0.14 -0.55 8.40 7.93 1sqvD1 ASP 125 HA 0.69 0.06 0.35 -0.75 4.63 4.97 1sqvD1 ASP 125 HB2 0.29 -0.13 0.08 -0.04 2.71 2.90 1sqvD1 ASP 125 HB3 0.30 0.28 0.00 -0.04 2.70 3.24 1sqvD1 TYR 126 H 0.29 0.06 -0.44 -0.55 8.29 7.65 1sqvD1 TYR 126 HA 0.07 0.10 0.52 -0.75 4.56 4.49 1sqvD1 TYR 126 HB2 0.08 0.15 0.05 -0.04 3.06 3.30 1sqvD1 TYR 126 HB3 0.04 0.12 -0.05 -0.04 2.98 3.06 1sqvD1 TYR 126 HD2 0.03 0.05 -0.24 -0.04 7.15 6.94 1sqvD1 TYR 126 HE2 -0.11 -0.00 -0.09 -0.04 6.85 6.60 1sqvD1 VAL 127 H 0.27 0.16 -0.33 -0.55 8.24 7.78 1sqvD1 VAL 127 HA 0.25 0.12 0.28 -0.75 4.13 4.03 1sqvD1 VAL 127 HB 0.14 -0.04 0.16 -0.04 2.12 2.34 1sqvD1 VAL 127 HG13 0.08 0.00 -0.05 -0.04 0.97 0.96 1sqvD1 VAL 127 HG23 0.07 0.06 0.01 -0.04 0.95 1.05 1sqvD1 PHE 128 H 0.38 0.70 0.01 -0.55 8.34 8.88 1sqvD1 PHE 128 HA 0.05 -0.00 0.35 -0.75 4.62 4.27 1sqvD1 PHE 128 HB2 0.50 -0.03 0.03 -0.04 3.15 3.61 1sqvD1 PHE 128 HB3 0.06 0.05 0.05 -0.04 3.06 3.18 1sqvD1 PHE 128 HD2 -0.53 0.04 -0.27 -0.04 7.28 6.47 1sqvD1 PHE 128 HE2 -0.44 0.04 0.01 -0.04 7.38 6.94 1sqvD1 PHE 128 HZ -0.27 -0.03 -0.00 -0.04 7.32 6.97 1sqvD1 SER 129 H 0.12 0.44 -0.15 -0.55 8.46 8.32 1sqvD1 SER 129 HA -0.28 -0.05 0.56 -0.75 4.49 3.97 1sqvD1 SER 129 HB2 -0.54 0.15 0.18 -0.04 3.95 3.70 1sqvD1 SER 129 HB3 -1.89 -0.03 0.05 -0.04 3.93 2.01 1sqvD1 LEU 130 H -0.15 0.46 -0.29 -0.55 8.37 7.84 1sqvD1 LEU 130 HA -0.14 0.04 0.40 -0.75 4.35 3.90 1sqvD1 LEU 130 HB2 -0.24 0.05 0.08 -0.04 1.64 1.50 1sqvD1 LEU 130 HB3 0.01 0.02 0.19 -0.04 1.64 1.82 1sqvD1 LEU 130 HG -0.03 0.01 -0.22 -0.04 1.64 1.36 1sqvD1 LEU 130 HD13 0.01 0.02 0.00 -0.04 0.93 0.93 1sqvD1 LEU 130 HD23 0.13 -0.03 -0.07 -0.04 0.89 0.87 1sqvD1 LEU 131 H -0.05 0.55 0.02 -0.55 8.37 8.34 1sqvD1 LEU 131 HA 0.16 0.08 0.38 -0.75 4.35 4.22 1sqvD1 LEU 131 HB2 -0.09 0.02 0.20 -0.04 1.64 1.72 1sqvD1 LEU 131 HB3 -0.09 -0.05 0.05 -0.04 1.64 1.51 1sqvD1 LEU 131 HG 0.04 0.03 -0.04 -0.04 1.64 1.64 1sqvD1 LEU 131 HD13 0.07 0.02 -0.04 -0.04 0.93 0.93 1sqvD1 LEU 131 HD23 0.04 -0.04 -0.04 -0.04 0.89 0.81 1sqvD1 THR 132 H -0.38 0.66 0.04 -0.55 8.28 8.05 1sqvD1 THR 132 HA -0.22 -0.01 0.21 -0.75 4.39 3.62 1sqvD1 THR 132 HB -1.09 0.39 0.20 -0.04 4.32 3.78 1sqvD1 THR 132 HG23 -0.27 -0.03 -0.08 -0.04 1.22 0.80 1sqvD1 GLY 133 H -0.13 0.47 -0.22 -0.55 8.43 8.00 1sqvD1 GLY 133 HA2 0.07 0.01 0.27 -0.51 4.01 3.85 1sqvD1 GLY 133 HA3 0.11 -0.03 0.37 -0.51 4.01 3.95 1sqvD1 TYR 134 H 0.18 0.27 -0.46 -0.55 8.29 7.72 1sqvD1 TYR 134 HA 0.11 0.02 0.64 -0.75 4.56 4.58 1sqvD1 TYR 134 HB2 0.01 0.11 0.18 -0.04 3.06 3.32 1sqvD1 TYR 134 HB3 0.06 -0.09 0.02 -0.04 2.98 2.93 1sqvD1 TYR 134 HD2 0.05 0.16 0.18 -0.04 7.15 7.50 1sqvD1 TYR 134 HE2 0.03 -0.06 -0.03 -0.04 6.85 6.75 1sqvD1 CYS 135 H 0.29 0.23 0.21 -0.55 8.50 8.68 1sqvD1 CYS 135 HA 0.17 0.13 0.73 -0.75 4.58 4.85 1sqvD1 CYS 135 HB2 0.12 -0.04 0.11 -0.04 2.97 3.12 1sqvD1 CYS 135 HB3 0.16 0.12 -0.20 -0.04 2.97 3.01 1sqvD1 GLU 136 H 0.05 0.19 0.13 -0.55 8.60 8.43 1sqvD1 GLU 136 HA 0.05 0.16 0.71 -0.75 4.29 4.47 1sqvD1 GLU 136 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.13 1sqvD1 GLU 136 HB3 -0.01 0.05 0.02 -0.04 1.99 2.00 1sqvD1 GLU 136 HG2 0.03 -0.02 -0.02 -0.04 2.34 2.29 1sqvD1 GLU 136 HG3 0.07 0.07 -0.15 -0.04 2.34 2.29 1sqvD1 PRO 137 HA -1.33 0.07 0.17 -0.51 4.44 2.85 1sqvD1 PRO 137 HB2 -0.17 0.01 0.05 -0.04 2.28 2.12 1sqvD1 PRO 137 HB3 -0.27 0.07 0.07 -0.04 2.02 1.86 1sqvD1 PRO 137 HG2 -0.03 -0.01 0.10 -0.04 2.03 2.05 1sqvD1 PRO 137 HG3 0.02 0.02 0.12 -0.04 2.03 2.15 1sqvD1 PRO 137 HD2 -0.06 0.08 0.16 -0.04 3.68 3.82 1sqvD1 PRO 137 HD3 0.02 0.16 0.33 -0.04 3.65 4.12 1sqvD1 PRO 138 HA -0.17 0.12 0.04 -0.51 4.44 3.92 1sqvD1 PRO 138 HB2 -0.08 -0.10 -0.05 -0.04 2.28 2.01 1sqvD1 PRO 138 HB3 -0.11 0.02 0.02 -0.04 2.02 1.91 1sqvD1 PRO 138 HG2 -0.06 0.03 0.07 -0.04 2.03 2.03 1sqvD1 PRO 138 HG3 -0.32 0.05 0.05 -0.04 2.03 1.77 1sqvD1 PRO 138 HD2 -0.22 0.29 0.19 -0.04 3.68 3.90 1sqvD1 PRO 138 HD3 -0.96 0.06 0.17 -0.04 3.65 2.88 1sqvD1 THR 139 H -0.08 0.11 0.13 -0.55 8.28 7.89 1sqvD1 THR 139 HA -0.06 0.12 -0.21 -0.75 4.39 3.49 1sqvD1 THR 139 HB -0.03 -0.15 0.28 -0.04 4.32 4.38 1sqvD1 THR 139 HG23 -0.03 0.05 0.13 -0.04 1.22 1.32 1sqvD1 GLY 140 H -0.02 0.13 0.07 -0.55 8.43 8.06 1sqvD1 GLY 140 HA2 -0.01 -0.00 0.36 -0.51 4.01 3.85 1sqvD1 GLY 140 HA3 -0.01 0.05 -0.15 -0.51 4.01 3.40 1sqvD1 VAL 141 H -0.01 0.68 0.59 -0.55 8.24 8.95 1sqvD1 VAL 141 HA 0.00 0.11 0.77 -0.75 4.13 4.26 1sqvD1 VAL 141 HB 0.03 0.08 0.10 -0.04 2.12 2.29 1sqvD1 VAL 141 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.93 1sqvD1 VAL 141 HG23 0.05 -0.00 -0.03 -0.04 0.95 0.93 1sqvD1 SER 142 H 0.01 0.18 0.18 -0.55 8.46 8.28 1sqvD1 SER 142 HA 0.00 0.16 0.82 -0.75 4.49 4.71 1sqvD1 SER 142 HB2 -0.01 0.01 -0.07 -0.04 3.95 3.84 1sqvD1 SER 142 HB3 -0.00 -0.01 0.03 -0.04 3.93 3.91 1sqvD1 LEU 143 H 0.00 0.06 0.04 -0.55 8.37 7.93 1sqvD1 LEU 143 HA 0.02 0.23 0.51 -0.75 4.35 4.35 1sqvD1 LEU 143 HB2 -0.01 -0.40 0.29 -0.04 1.64 1.48 1sqvD1 LEU 143 HB3 0.02 0.06 0.12 -0.04 1.64 1.79 1sqvD1 LEU 143 HG 0.06 -0.04 -0.10 -0.04 1.64 1.52 1sqvD1 LEU 143 HD13 0.04 0.04 0.05 -0.04 0.93 1.02 1sqvD1 LEU 143 HD23 0.16 0.05 -0.21 -0.04 0.89 0.84 1sqvD1 ARG 144 H -0.02 0.13 0.26 -0.55 8.46 8.28 1sqvD1 ARG 144 HA -0.02 0.21 -0.05 -0.75 4.34 3.72 1sqvD1 ARG 144 HB2 -0.03 -0.23 0.25 -0.04 1.90 1.85 1sqvD1 ARG 144 HB3 -0.03 0.08 0.10 -0.04 1.80 1.90 1sqvD1 ARG 144 HG2 -0.01 0.02 0.09 -0.04 1.67 1.72 1sqvD1 ARG 144 HG3 -0.01 0.16 0.26 -0.04 1.67 2.04 1sqvD1 ARG 144 HD2 -0.01 -0.00 -0.15 -0.04 3.22 3.01 1sqvD1 ARG 144 HD3 -0.01 -0.06 0.03 -0.04 3.22 3.14 1sqvD1 GLU 145 H -0.05 0.11 0.20 -0.55 8.60 8.32 1sqvD1 GLU 145 HA -0.20 0.26 0.20 -0.75 4.29 3.80 1sqvD1 GLU 145 HB2 -0.08 -0.04 0.22 -0.04 2.09 2.15 1sqvD1 GLU 145 HB3 -0.12 0.05 0.23 -0.04 1.99 2.10 1sqvD1 GLU 145 HG2 -0.24 0.03 0.06 -0.04 2.34 2.15 1sqvD1 GLU 145 HG3 -0.09 -0.02 0.08 -0.04 2.34 2.28 1sqvD1 GLY 146 H -0.08 -0.14 -0.14 -0.55 8.43 7.53 1sqvD1 GLY 146 HA2 -0.10 0.21 0.38 -0.51 4.01 3.98 1sqvD1 GLY 146 HA3 -0.04 0.02 0.25 -0.51 4.01 3.74 1sqvD1 LEU 147 H -0.02 -0.02 0.12 -0.55 8.37 7.90 1sqvD1 LEU 147 HA 0.12 0.11 0.70 -0.75 4.35 4.52 1sqvD1 LEU 147 HB2 0.01 0.07 -0.06 -0.04 1.64 1.62 1sqvD1 LEU 147 HB3 0.00 -0.03 0.02 -0.04 1.64 1.59 1sqvD1 LEU 147 HG -0.00 -0.15 0.10 -0.04 1.64 1.54 1sqvD1 LEU 147 HD13 -0.01 0.01 -0.05 -0.04 0.93 0.85 1sqvD1 LEU 147 HD23 0.00 0.04 0.00 -0.04 0.89 0.89 1sqvD1 TYR 148 H 0.39 0.11 -0.14 -0.55 8.29 8.10 1sqvD1 TYR 148 HA 0.10 0.03 0.55 -0.75 4.56 4.49 1sqvD1 TYR 148 HB2 0.18 0.09 0.02 -0.04 3.06 3.31 1sqvD1 TYR 148 HB3 0.22 0.05 0.14 -0.04 2.98 3.36 1sqvD1 TYR 148 HD2 0.06 -0.08 -0.12 -0.04 7.15 6.97 1sqvD1 TYR 148 HE2 0.01 0.01 -0.11 -0.04 6.85 6.72 1sqvD1 PHE 149 H 0.39 0.12 0.19 -0.55 8.34 8.48 1sqvD1 PHE 149 HA 0.04 0.23 0.93 -0.75 4.62 5.06 1sqvD1 PHE 149 HB2 0.05 -0.09 0.08 -0.04 3.15 3.15 1sqvD1 PHE 149 HB3 0.10 0.10 0.06 -0.04 3.06 3.28 1sqvD1 PHE 149 HD2 0.02 -0.04 -0.28 -0.04 7.28 6.95 1sqvD1 PHE 149 HE2 -0.01 -0.02 -0.15 -0.04 7.38 7.15 1sqvD1 PHE 149 HZ -0.02 -0.03 -0.09 -0.04 7.32 7.14 1sqvD1 ASN 150 H -0.74 0.88 0.29 -0.55 8.53 8.41 1sqvD1 ASN 150 HA -0.21 0.10 0.55 -0.75 4.76 4.46 1sqvD1 ASN 150 HB2 -0.16 -0.00 -0.13 -0.04 2.88 2.55 1sqvD1 ASN 150 HB3 0.02 -0.05 -0.46 -0.04 2.79 2.26 1sqvD1 ASN 150 HD21 -0.44 0.00 -0.06 -0.04 7.03 6.49 1sqvD1 ASN 150 HD22 -0.04 -0.02 -0.19 -0.04 7.74 7.45 1sqvD1 PRO 151 HA -0.22 0.09 0.66 -0.51 4.44 4.47 1sqvD1 PRO 151 HB2 -0.40 0.03 0.03 -0.04 2.28 1.89 1sqvD1 PRO 151 HB3 -0.10 -0.03 0.06 -0.04 2.02 1.92 1sqvD1 PRO 151 HG2 0.07 0.30 0.11 -0.04 2.03 2.47 1sqvD1 PRO 151 HG3 0.18 -0.05 -0.00 -0.04 2.03 2.11 1sqvD1 PRO 151 HD2 -0.04 0.17 0.17 -0.04 3.68 3.94 1sqvD1 PRO 151 HD3 0.05 0.05 0.11 -0.04 3.65 3.81 1sqvD1 TYR 152 H -0.03 0.23 -0.12 -0.55 8.29 7.82 1sqvD1 TYR 152 HA -0.16 0.15 0.47 -0.75 4.56 4.26 1sqvD1 TYR 152 HB2 -0.24 0.07 -0.05 -0.04 3.06 2.79 1sqvD1 TYR 152 HB3 -0.47 -0.01 0.02 -0.04 2.98 2.47 1sqvD1 TYR 152 HD2 -0.11 0.12 -0.08 -0.04 7.15 7.03 1sqvD1 TYR 152 HE2 0.01 0.01 -0.22 -0.04 6.85 6.62 1sqvD1 PHE 153 H -0.02 0.67 -0.10 -0.55 8.34 8.34 1sqvD1 PHE 153 HA 0.08 0.06 0.17 -0.75 4.62 4.17 1sqvD1 PHE 153 HB2 -0.14 -0.03 -0.39 -0.04 3.15 2.54 1sqvD1 PHE 153 HB3 -0.09 -0.01 -0.36 -0.04 3.06 2.56 1sqvD1 PHE 153 HD2 -0.02 0.09 -0.05 -0.04 7.28 7.27 1sqvD1 PHE 153 HE2 0.07 -0.03 -0.05 -0.04 7.38 7.32 1sqvD1 PHE 153 HZ 0.09 -0.05 -0.09 -0.04 7.32 7.23 1sqvD1 PRO 154 HA 0.11 0.09 0.69 -0.51 4.44 4.82 1sqvD1 PRO 154 HB2 0.25 0.02 0.06 -0.04 2.28 2.58 1sqvD1 PRO 154 HB3 0.13 0.01 0.09 -0.04 2.02 2.21 1sqvD1 PRO 154 HG2 0.14 0.04 0.05 -0.04 2.03 2.21 1sqvD1 PRO 154 HG3 0.14 0.04 0.05 -0.04 2.03 2.22 1sqvD1 PRO 154 HD2 0.02 0.13 0.12 -0.04 3.68 3.91 1sqvD1 PRO 154 HD3 0.17 0.13 -0.06 -0.04 3.65 3.85 1sqvD1 GLY 155 H 0.05 0.26 0.12 -0.55 8.43 8.31 1sqvD1 GLY 155 HA2 0.01 -0.18 0.29 -0.51 4.01 3.62 1sqvD1 GLY 155 HA3 0.02 0.07 0.06 -0.51 4.01 3.65 1sqvD1 GLN 156 H -0.02 0.21 -0.86 -0.55 8.47 7.24 1sqvD1 GLN 156 HA -0.28 0.28 0.29 -0.75 4.36 3.89 1sqvD1 GLN 156 HB2 -0.08 0.17 -0.28 -0.04 2.15 1.92 1sqvD1 GLN 156 HB3 -0.49 -0.11 0.01 -0.04 2.02 1.39 1sqvD1 GLN 156 HG2 -0.01 -0.10 -0.04 -0.04 2.40 2.20 1sqvD1 GLN 156 HG3 -0.34 0.22 0.13 -0.04 2.39 2.36 1sqvD1 GLN 156 HE21 -0.01 -0.10 -0.17 -0.04 6.97 6.65 1sqvD1 GLN 156 HE22 0.02 0.15 -0.18 -0.04 7.69 7.64 1sqvD1 ALA 157 H -0.14 0.43 -0.68 -0.55 8.40 7.46 1sqvD1 ALA 157 HA -0.20 0.29 0.95 -0.75 4.34 4.63 1sqvD1 ALA 157 HB3 -0.02 -0.03 0.04 -0.04 1.41 1.36 1sqvD1 ILE 158 H -0.64 0.31 0.02 -0.55 8.25 7.40 1sqvD1 ILE 158 HA -0.12 -0.04 -0.19 -0.75 4.18 3.07 1sqvD1 ILE 158 HB -0.12 -0.08 0.02 -0.04 1.89 1.67 1sqvD1 ILE 158 HG12 -0.23 0.22 0.17 -0.04 1.49 1.60 1sqvD1 ILE 158 HG13 -0.86 0.01 -0.01 -0.04 1.21 0.31 1sqvD1 ILE 158 HG23 -0.04 0.02 0.04 -0.04 0.93 0.91 1sqvD1 ILE 158 HD13 0.13 -0.02 0.00 -0.04 0.88 0.95 1sqvD1 GLY 159 H -0.00 0.17 0.09 -0.55 8.43 8.13 1sqvD1 GLY 159 HA2 0.22 -0.20 -0.10 -0.51 4.01 3.43 1sqvD1 GLY 159 HA3 0.13 0.10 0.36 -0.51 4.01 4.09 1sqvD1 MET 160 H 0.12 0.34 0.31 -0.55 8.47 8.68 1sqvD1 MET 160 HA 0.04 0.11 0.88 -0.75 4.52 4.80 1sqvD1 MET 160 HB2 0.19 -0.04 -0.08 -0.04 2.15 2.18 1sqvD1 MET 160 HB3 0.22 0.03 0.07 -0.04 2.03 2.31 1sqvD1 MET 160 HG2 0.08 0.36 -0.05 -0.04 2.63 2.98 1sqvD1 MET 160 HG3 0.15 -0.05 0.06 -0.04 2.56 2.68 1sqvD1 MET 160 HE3 0.16 -0.00 -0.06 -0.04 2.10 2.16 1sqvD1 ALA 161 H -0.14 0.11 0.14 -0.55 8.40 7.97 1sqvD1 ALA 161 HA -0.99 0.10 0.62 -0.75 4.34 3.31 1sqvD1 ALA 161 HB3 -0.12 0.00 0.12 -0.04 1.41 1.37 1sqvD1 PRO 162 HA -0.56 0.26 0.49 -0.51 4.44 4.11 1sqvD1 PRO 162 HB2 -0.45 -0.10 0.28 -0.04 2.28 1.97 1sqvD1 PRO 162 HB3 -1.77 0.13 0.15 -0.04 2.02 0.49 1sqvD1 PRO 162 HG2 -0.25 -0.01 0.12 -0.04 2.03 1.84 1sqvD1 PRO 162 HG3 -0.60 0.13 0.11 -0.04 2.03 1.62 1sqvD1 PRO 162 HD2 -0.21 0.02 0.16 -0.04 3.68 3.61 1sqvD1 PRO 162 HD3 -0.44 0.09 0.27 -0.04 3.65 3.53 1sqvD1 PRO 163 HA -0.06 -0.06 -0.25 -0.51 4.44 3.56 1sqvD1 PRO 163 HB2 -0.02 0.05 0.16 -0.04 2.28 2.42 1sqvD1 PRO 163 HB3 -0.04 0.00 -0.00 -0.04 2.02 1.94 1sqvD1 PRO 163 HG2 0.00 0.02 -0.03 -0.04 2.03 1.98 1sqvD1 PRO 163 HG3 -0.03 0.06 -0.11 -0.04 2.03 1.91 1sqvD1 PRO 163 HD2 -0.01 0.05 -0.14 -0.04 3.68 3.53 1sqvD1 PRO 163 HD3 -0.04 0.45 0.03 -0.04 3.65 4.05 1sqvD1 ILE 164 H -0.04 0.31 0.28 -0.55 8.25 8.25 1sqvD1 ILE 164 HA -0.01 0.22 0.50 -0.75 4.18 4.13 1sqvD1 ILE 164 HB -0.08 0.10 0.14 -0.04 1.89 2.00 1sqvD1 ILE 164 HG12 -0.03 0.11 -0.23 -0.04 1.49 1.30 1sqvD1 ILE 164 HG13 -0.02 -0.04 -0.08 -0.04 1.21 1.03 1sqvD1 ILE 164 HG23 -0.09 -0.07 0.10 -0.04 0.93 0.83 1sqvD1 ILE 164 HD13 0.00 0.03 -0.23 -0.04 0.88 0.63 1sqvD1 TYR 165 H 0.08 -0.01 0.09 -0.55 8.29 7.91 1sqvD1 TYR 165 HA -0.01 0.25 0.89 -0.75 4.56 4.94 1sqvD1 TYR 165 HB2 -0.02 0.01 0.10 -0.04 3.06 3.10 1sqvD1 TYR 165 HB3 -0.01 0.02 0.05 -0.04 2.98 2.99 1sqvD1 TYR 165 HD2 -0.00 0.10 0.12 -0.04 7.15 7.33 1sqvD1 TYR 165 HE2 -0.00 0.00 0.07 -0.04 6.85 6.88 1sqvD1 ASN 166 H 0.07 -0.02 -0.14 -0.55 8.53 7.89 1sqvD1 ASN 166 HA 0.04 0.05 0.67 -0.75 4.76 4.77 1sqvD1 ASN 166 HB2 0.01 0.16 -0.02 -0.04 2.88 2.99 1sqvD1 ASN 166 HB3 0.01 0.04 -0.08 -0.04 2.79 2.72 1sqvD1 ASN 166 HD21 0.00 -0.01 -0.03 -0.04 7.03 6.96 1sqvD1 ASN 166 HD22 0.00 0.04 -0.02 -0.04 7.74 7.72 1sqvD1 GLU 167 H 0.05 0.21 0.10 -0.55 8.60 8.42 1sqvD1 GLU 167 HA 0.06 0.13 0.78 -0.75 4.29 4.50 1sqvD1 GLU 167 HB2 0.13 0.04 0.07 -0.04 2.09 2.29 1sqvD1 GLU 167 HB3 0.13 0.12 -0.20 -0.04 1.99 2.00 1sqvD1 GLU 167 HG2 0.07 -0.05 0.10 -0.04 2.34 2.42 1sqvD1 GLU 167 HG3 0.08 -0.06 -0.07 -0.04 2.34 2.26 1sqvD1 VAL 168 H 0.03 0.11 0.07 -0.55 8.24 7.90 1sqvD1 VAL 168 HA 0.02 0.22 0.50 -0.75 4.13 4.11 1sqvD1 VAL 168 HB -0.08 -0.07 0.04 -0.04 2.12 1.98 1sqvD1 VAL 168 HG13 -0.03 0.01 0.07 -0.04 0.97 0.97 1sqvD1 VAL 168 HG23 -0.05 0.05 -0.15 -0.04 0.95 0.76 1sqvD1 LEU 169 H -0.06 0.16 -0.08 -0.55 8.37 7.84 1sqvD1 LEU 169 HA 0.22 0.12 0.61 -0.75 4.35 4.55 1sqvD1 LEU 169 HB2 0.09 0.04 -0.42 -0.04 1.64 1.31 1sqvD1 LEU 169 HB3 0.04 0.03 0.09 -0.04 1.64 1.76 1sqvD1 LEU 169 HG 0.13 -0.03 -0.03 -0.04 1.64 1.66 1sqvD1 LEU 169 HD13 0.12 0.02 -0.06 -0.04 0.93 0.97 1sqvD1 LEU 169 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 1sqvD1 GLU 170 H -0.44 0.17 0.01 -0.55 8.60 7.80 1sqvD1 GLU 170 HA -0.05 0.20 0.24 -0.75 4.29 3.93 1sqvD1 GLU 170 HB2 -0.14 -0.03 0.03 -0.04 2.09 1.91 1sqvD1 GLU 170 HB3 -0.11 -0.02 0.22 -0.04 1.99 2.03 1sqvD1 GLU 170 HG2 -0.03 0.13 0.16 -0.04 2.34 2.56 1sqvD1 GLU 170 HG3 -0.05 0.02 0.03 -0.04 2.34 2.31 1sqvD1 PHE 171 H 0.15 0.19 -0.16 -0.55 8.34 7.96 1sqvD1 PHE 171 HA 0.02 0.07 0.60 -0.75 4.62 4.55 1sqvD1 PHE 171 HB2 0.01 -0.01 0.21 -0.04 3.15 3.33 1sqvD1 PHE 171 HB3 0.01 0.20 0.25 -0.04 3.06 3.48 1sqvD1 PHE 171 HD2 0.01 -0.03 0.06 -0.04 7.28 7.29 1sqvD1 PHE 171 HE2 0.01 0.12 0.04 -0.04 7.38 7.51 1sqvD1 PHE 171 HZ 0.01 0.02 -0.07 -0.04 7.32 7.24 1sqvD1 ASP 172 H 0.06 0.21 0.12 -0.55 8.40 8.24 1sqvD1 ASP 172 HA 0.05 0.07 0.29 -0.75 4.63 4.29 1sqvD1 ASP 172 HB2 0.03 0.06 0.07 -0.04 2.71 2.84 1sqvD1 ASP 172 HB3 0.03 -0.08 0.03 -0.04 2.70 2.64 1sqvD1 ASP 173 H 0.06 0.05 -0.05 -0.55 8.40 7.92 1sqvD1 ASP 173 HA 0.05 0.12 0.42 -0.75 4.63 4.46 1sqvD1 ASP 173 HB2 0.04 -0.04 0.11 -0.04 2.71 2.78 1sqvD1 ASP 173 HB3 0.06 -0.01 -0.01 -0.04 2.70 2.69 1sqvD1 GLY 174 H 0.05 0.13 -0.13 -0.55 8.43 7.93 1sqvD1 GLY 174 HA2 0.13 0.14 0.34 -0.51 4.01 4.11 1sqvD1 GLY 174 HA3 0.04 -0.00 0.29 -0.51 4.01 3.83 1sqvD1 THR 175 H -0.07 0.18 0.30 -0.55 8.28 8.14 1sqvD1 THR 175 HA -0.14 0.20 0.87 -0.75 4.39 4.56 1sqvD1 THR 175 HB -0.17 0.01 0.13 -0.04 4.32 4.25 1sqvD1 THR 175 HG23 -0.00 0.05 -0.14 -0.04 1.22 1.09 1sqvD1 PRO 176 HA -0.17 0.07 0.61 -0.51 4.44 4.43 1sqvD1 PRO 176 HB2 -0.08 -0.09 -0.05 -0.04 2.28 2.02 1sqvD1 PRO 176 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 1sqvD1 PRO 176 HG2 -0.09 -0.00 0.11 -0.04 2.03 2.01 1sqvD1 PRO 176 HG3 -0.06 0.07 0.08 -0.04 2.03 2.07 1sqvD1 PRO 176 HD2 -0.11 0.12 0.25 -0.04 3.68 3.89 1sqvD1 PRO 176 HD3 -0.09 0.17 0.03 -0.04 3.65 3.72 1sqvD1 ALA 177 H -0.08 0.15 0.08 -0.55 8.40 8.01 1sqvD1 ALA 177 HA -0.07 0.17 0.60 -0.75 4.34 4.29 1sqvD1 ALA 177 HB3 0.15 0.02 0.11 -0.04 1.41 1.65 1sqvD1 THR 178 H -0.03 0.10 -0.32 -0.55 8.28 7.49 1sqvD1 THR 178 HA 0.13 0.19 0.49 -0.75 4.39 4.44 1sqvD1 THR 178 HB 0.05 0.07 0.05 -0.04 4.32 4.45 1sqvD1 THR 178 HG23 -0.02 -0.07 -0.04 -0.04 1.22 1.04 1sqvD1 MET 179 H -0.66 0.16 0.18 -0.55 8.47 7.60 1sqvD1 MET 179 HA -0.29 0.40 0.35 -0.75 4.52 4.23 1sqvD1 MET 179 HB2 -0.81 -0.06 0.19 -0.04 2.15 1.43 1sqvD1 MET 179 HB3 -0.31 0.02 0.03 -0.04 2.03 1.73 1sqvD1 MET 179 HG2 -0.39 0.22 -0.28 -0.04 2.63 2.14 1sqvD1 MET 179 HG3 -0.68 -0.03 -0.04 -0.04 2.56 1.77 1sqvD1 MET 179 HE3 -0.05 0.02 0.06 -0.04 2.10 2.08 1sqvD1 SER 180 H -0.13 0.05 -0.17 -0.55 8.46 7.67 1sqvD1 SER 180 HA -0.04 0.11 0.36 -0.75 4.49 4.17 1sqvD1 SER 180 HB2 -0.02 -0.00 0.11 -0.04 3.95 3.99 1sqvD1 SER 180 HB3 0.04 0.01 0.00 -0.04 3.93 3.94 1sqvD1 GLN 181 H -0.01 0.06 -0.11 -0.55 8.47 7.86 1sqvD1 GLN 181 HA 0.06 -0.01 0.39 -0.75 4.36 4.04 1sqvD1 GLN 181 HB2 -0.01 -0.09 0.08 -0.04 2.15 2.08 1sqvD1 GLN 181 HB3 -0.02 0.11 0.02 -0.04 2.02 2.09 1sqvD1 GLN 181 HG2 -0.07 0.14 0.03 -0.04 2.40 2.45 1sqvD1 GLN 181 HG3 0.02 0.01 -0.04 -0.04 2.39 2.34 1sqvD1 GLN 181 HE21 0.04 -0.04 -0.01 -0.04 6.97 6.93 1sqvD1 GLN 181 HE22 0.07 0.01 0.02 -0.04 7.69 7.74 1sqvD1 VAL 182 H 0.01 0.64 -0.33 -0.55 8.24 8.01 1sqvD1 VAL 182 HA 0.11 -0.00 0.48 -0.75 4.13 3.96 1sqvD1 VAL 182 HB -0.02 0.16 0.07 -0.04 2.12 2.29 1sqvD1 VAL 182 HG13 0.03 -0.00 -0.08 -0.04 0.97 0.88 1sqvD1 VAL 182 HG23 0.08 0.00 -0.17 -0.04 0.95 0.82 1sqvD1 ALA 183 H 0.02 0.60 0.04 -0.55 8.40 8.52 1sqvD1 ALA 183 HA 0.10 0.03 0.31 -0.75 4.34 4.02 1sqvD1 ALA 183 HB3 -0.16 0.02 0.15 -0.04 1.41 1.38 1sqvD1 LYS 184 H 0.36 0.77 0.04 -0.55 8.42 9.03 1sqvD1 LYS 184 HA 0.42 -0.06 0.34 -0.75 4.32 4.27 1sqvD1 LYS 184 HB2 0.09 0.02 0.07 -0.04 1.87 2.01 1sqvD1 LYS 184 HB3 0.14 0.09 0.09 -0.04 1.79 2.06 1sqvD1 LYS 184 HG2 0.16 -0.10 -0.03 -0.04 1.46 1.45 1sqvD1 LYS 184 HG3 -0.14 -0.02 -0.03 -0.04 1.46 1.23 1sqvD1 LYS 184 HD2 0.01 -0.01 -0.05 -0.04 1.69 1.60 1sqvD1 LYS 184 HD3 0.09 0.11 -0.09 -0.04 1.68 1.76 1sqvD1 LYS 184 HE2 0.13 -0.04 -0.08 -0.04 2.99 2.96 1sqvD1 LYS 184 HE3 0.07 -0.05 -0.03 -0.04 2.99 2.93 1sqvD1 ASP 185 H 0.19 0.47 -0.38 -0.55 8.40 8.13 1sqvD1 ASP 185 HA 0.20 -0.01 0.58 -0.75 4.63 4.65 1sqvD1 ASP 185 HB2 0.16 0.20 0.13 -0.04 2.71 3.15 1sqvD1 ASP 185 HB3 0.15 -0.05 0.04 -0.04 2.70 2.80 1sqvD1 VAL 186 H 0.17 0.58 0.05 -0.55 8.24 8.49 1sqvD1 VAL 186 HA 0.19 0.02 0.63 -0.75 4.13 4.22 1sqvD1 VAL 186 HB 0.09 0.03 0.14 -0.04 2.12 2.34 1sqvD1 VAL 186 HG13 0.12 0.05 0.01 -0.04 0.97 1.11 1sqvD1 VAL 186 HG23 0.13 0.03 0.01 -0.04 0.95 1.08 1sqvD1 CYS 187 H 0.23 0.65 -0.08 -0.55 8.50 8.75 1sqvD1 CYS 187 HA 0.06 0.05 0.53 -0.75 4.58 4.46 1sqvD1 CYS 187 HB2 0.39 0.14 0.12 -0.04 2.97 3.58 1sqvD1 CYS 187 HB3 -0.24 -0.13 0.04 -0.04 2.97 2.60 1sqvD1 THR 188 H 0.21 0.44 -0.23 -0.55 8.28 8.16 1sqvD1 THR 188 HA 0.07 -0.08 0.26 -0.75 4.39 3.88 1sqvD1 THR 188 HB 0.22 0.28 0.14 -0.04 4.32 4.91 1sqvD1 THR 188 HG23 0.20 -0.06 -0.04 -0.04 1.22 1.29 1sqvD1 PHE 189 H 0.29 0.40 -0.35 -0.55 8.34 8.12 1sqvD1 PHE 189 HA 0.13 -0.03 0.64 -0.75 4.62 4.61 1sqvD1 PHE 189 HB2 0.12 0.02 0.15 -0.04 3.15 3.40 1sqvD1 PHE 189 HB3 0.12 0.17 0.17 -0.04 3.06 3.47 1sqvD1 PHE 189 HD2 0.09 0.07 -0.08 -0.04 7.28 7.32 1sqvD1 PHE 189 HE2 0.03 -0.01 -0.06 -0.04 7.38 7.31 1sqvD1 PHE 189 HZ 0.40 0.00 -0.04 -0.04 7.32 7.63 1sqvD1 LEU 190 H 0.18 0.71 0.02 -0.55 8.37 8.73 1sqvD1 LEU 190 HA -0.17 0.02 0.43 -0.75 4.35 3.88 1sqvD1 LEU 190 HB2 0.01 0.05 0.18 -0.04 1.64 1.85 1sqvD1 LEU 190 HB3 -0.07 -0.11 0.05 -0.04 1.64 1.47 1sqvD1 LEU 190 HG 0.20 0.13 0.06 -0.04 1.64 1.98 1sqvD1 LEU 190 HD13 0.00 -0.02 -0.04 -0.04 0.93 0.83 1sqvD1 LEU 190 HD23 -0.00 0.04 0.02 -0.04 0.89 0.91 1sqvD1 ARG 191 H -0.12 0.60 -0.21 -0.55 8.46 8.17 1sqvD1 ARG 191 HA -0.19 -0.01 0.61 -0.75 4.34 4.00 1sqvD1 ARG 191 HB2 -0.28 -0.01 0.04 -0.04 1.90 1.61 1sqvD1 ARG 191 HB3 -0.32 0.10 0.08 -0.04 1.80 1.62 1sqvD1 ARG 191 HG2 -0.72 -0.04 -0.06 -0.04 1.67 0.81 1sqvD1 ARG 191 HG3 -0.38 0.05 -0.18 -0.04 1.67 1.12 1sqvD1 ARG 191 HD2 -0.17 -0.01 0.03 -0.04 3.22 3.03 1sqvD1 ARG 191 HD3 -0.19 -0.11 -0.02 -0.04 3.22 2.87 1sqvD1 TRP 192 H -0.04 0.32 -0.07 -0.55 7.97 7.64 1sqvD1 TRP 192 HA -0.22 0.08 0.31 -0.75 4.62 4.04 1sqvD1 TRP 192 HB2 -0.21 -0.07 0.13 -0.04 3.23 3.03 1sqvD1 TRP 192 HB3 -0.30 0.16 0.17 -0.04 3.23 3.21 1sqvD1 TRP 192 HD1 -0.11 -0.02 0.11 -0.04 7.22 7.15 1sqvD1 TRP 192 HE1 -0.10 0.00 0.08 -0.04 10.20 10.14 1sqvD1 TRP 192 HE3 -0.69 0.11 -0.19 -0.04 7.59 6.78 1sqvD1 TRP 192 HZ2 -0.07 0.12 0.03 -0.04 7.44 7.48 1sqvD1 TRP 192 HZ3 -0.20 -0.01 -0.09 -0.04 7.13 6.79 1sqvD1 TRP 192 HH2 -0.03 -0.11 -0.19 -0.04 7.19 6.81 1sqvD1 ALA 193 H -0.29 0.56 -0.15 -0.55 8.40 7.97 1sqvD1 ALA 193 HA -0.83 -0.04 0.47 -0.75 4.34 3.19 1sqvD1 ALA 193 HB3 -0.38 -0.00 0.13 -0.04 1.41 1.11 1sqvD1 ALA 194 H -0.28 0.44 -0.14 -0.55 8.40 7.87 1sqvD1 ALA 194 HA -0.20 0.11 0.43 -0.75 4.34 3.93 1sqvD1 ALA 194 HB3 -0.14 -0.05 0.13 -0.04 1.41 1.30 1sqvD1 GLU 195 H -0.41 0.31 -0.57 -0.55 8.60 7.39 1sqvD1 GLU 195 HA -0.23 0.07 0.74 -0.75 4.29 4.11 1sqvD1 GLU 195 HB2 -0.13 0.03 -0.38 -0.04 2.09 1.57 1sqvD1 GLU 195 HB3 -0.10 0.01 0.08 -0.04 1.99 1.94 1sqvD1 GLU 195 HG2 -0.07 -0.21 -0.05 -0.04 2.34 1.97 1sqvD1 GLU 195 HG3 -0.09 0.08 -0.00 -0.04 2.34 2.28 1sqvD1 PRO 196 HA -0.66 0.09 0.63 -0.51 4.44 3.99 1sqvD1 PRO 196 HB2 -0.23 -0.04 0.00 -0.04 2.28 1.96 1sqvD1 PRO 196 HB3 -0.72 0.02 0.13 -0.04 2.02 1.41 1sqvD1 PRO 196 HG2 -0.56 -0.01 0.08 -0.04 2.03 1.50 1sqvD1 PRO 196 HG3 -1.22 0.21 0.10 -0.04 2.03 1.08 1sqvD1 PRO 196 HD2 -0.33 -0.02 0.18 -0.04 3.68 3.47 1sqvD1 PRO 196 HD3 -0.51 0.31 -0.09 -0.04 3.65 3.32 1sqvD1 GLU 197 H -0.13 0.21 -0.06 -0.55 8.60 8.07 1sqvD1 GLU 197 HA 0.08 0.05 0.52 -0.75 4.29 4.18 1sqvD1 GLU 197 HB2 -0.00 -0.04 0.05 -0.04 2.09 2.06 1sqvD1 GLU 197 HB3 -0.03 0.06 0.09 -0.04 1.99 2.07 1sqvD1 GLU 197 HG2 -0.05 0.01 -0.20 -0.04 2.34 2.05 1sqvD1 GLU 197 HG3 -0.06 0.03 -0.08 -0.04 2.34 2.18 1sqvD1 HIS 198 H 0.05 0.34 -0.61 -0.55 8.41 7.65 1sqvD1 HIS 198 HA -0.02 0.04 0.31 -0.75 4.63 4.20 1sqvD1 HIS 198 HB2 -0.07 0.31 0.11 -0.04 3.26 3.57 1sqvD1 HIS 198 HB3 0.03 -0.08 0.10 -0.04 3.20 3.20 1sqvD1 HIS 198 HD2 -0.08 -0.00 -0.02 -0.04 6.97 6.83 1sqvD1 HIS 198 HE1 0.08 0.43 0.01 -0.04 7.75 8.22 1sqvD1 ASP 199 H 0.25 0.21 -0.11 -0.55 8.40 8.19 1sqvD1 ASP 199 HA 0.09 0.12 0.32 -0.75 4.63 4.41 1sqvD1 ASP 199 HB2 0.19 0.06 0.01 -0.04 2.71 2.92 1sqvD1 ASP 199 HB3 0.14 0.02 0.07 -0.04 2.70 2.88 1sqvD1 HIS 200 H 0.19 0.15 -0.05 -0.55 8.41 8.16 1sqvD1 HIS 200 HA 0.02 0.05 0.73 -0.75 4.63 4.68 1sqvD1 HIS 200 HB2 0.04 -0.01 0.17 -0.04 3.26 3.43 1sqvD1 HIS 200 HB3 0.01 0.07 0.18 -0.04 3.20 3.42 1sqvD1 HIS 200 HD2 0.02 -0.03 0.12 -0.04 6.97 7.03 1sqvD1 HIS 200 HE1 0.01 0.01 0.00 -0.04 7.75 7.73 1sqvD1 ARG 201 H 0.02 0.72 -0.05 -0.55 8.46 8.59 1sqvD1 ARG 201 HA -0.12 -0.01 0.32 -0.75 4.34 3.78 1sqvD1 ARG 201 HB2 -0.09 -0.01 0.00 -0.04 1.90 1.77 1sqvD1 ARG 201 HB3 -0.09 -0.04 0.02 -0.04 1.80 1.65 1sqvD1 ARG 201 HG2 -0.06 -0.07 -0.35 -0.04 1.67 1.14 1sqvD1 ARG 201 HG3 -0.13 0.28 0.06 -0.04 1.67 1.84 1sqvD1 ARG 201 HD2 -0.08 -0.03 -0.06 -0.04 3.22 3.01 1sqvD1 ARG 201 HD3 -0.09 -0.03 -0.09 -0.04 3.22 2.97 1sqvD1 LYS 202 H -0.09 0.51 -0.05 -0.55 8.42 8.24 1sqvD1 LYS 202 HA -0.06 0.05 0.62 -0.75 4.32 4.18 1sqvD1 LYS 202 HB2 -0.09 0.03 0.09 -0.04 1.87 1.86 1sqvD1 LYS 202 HB3 -0.03 -0.07 0.03 -0.04 1.79 1.68 1sqvD1 LYS 202 HG2 -0.08 0.13 0.17 -0.04 1.46 1.64 1sqvD1 LYS 202 HG3 -0.20 -0.08 0.05 -0.04 1.46 1.19 1sqvD1 LYS 202 HD2 -0.50 -0.05 -0.04 -0.04 1.69 1.05 1sqvD1 LYS 202 HD3 -0.04 -0.18 -0.06 -0.04 1.68 1.35 1sqvD1 LYS 202 HE2 -0.03 0.07 0.12 -0.04 2.99 3.10 1sqvD1 LYS 202 HE3 -0.16 -0.15 0.03 -0.04 2.99 2.68 1sqvD1 ARG 203 H 0.02 0.40 -0.33 -0.55 8.46 7.99 1sqvD1 ARG 203 HA 0.02 0.02 0.48 -0.75 4.34 4.10 1sqvD1 ARG 203 HB2 0.08 0.11 0.20 -0.04 1.90 2.25 1sqvD1 ARG 203 HB3 0.11 0.13 0.25 -0.04 1.80 2.26 1sqvD1 ARG 203 HG2 0.04 -0.06 -0.07 -0.04 1.67 1.54 1sqvD1 ARG 203 HG3 0.05 -0.02 0.05 -0.04 1.67 1.71 1sqvD1 ARG 203 HD2 0.19 0.02 0.05 -0.04 3.22 3.43 1sqvD1 ARG 203 HD3 0.09 -0.03 -0.03 -0.04 3.22 3.22 1sqvD1 MET 204 H -0.04 0.60 0.03 -0.55 8.47 8.51 1sqvD1 MET 204 HA -0.03 0.01 0.51 -0.75 4.52 4.26 1sqvD1 MET 204 HB2 -0.09 0.11 0.02 -0.04 2.15 2.15 1sqvD1 MET 204 HB3 -0.08 -0.06 0.05 -0.04 2.03 1.90 1sqvD1 MET 204 HG2 -0.17 -0.03 0.06 -0.04 2.63 2.45 1sqvD1 MET 204 HG3 -0.26 0.08 -0.09 -0.04 2.56 2.25 1sqvD1 MET 204 HE3 -0.14 -0.00 -0.03 -0.04 2.10 1.88 1sqvD1 GLY 205 H -0.04 0.54 -0.25 -0.55 8.43 8.14 1sqvD1 GLY 205 HA2 -0.03 -0.03 0.48 -0.51 4.01 3.91 1sqvD1 GLY 205 HA3 -0.03 0.14 0.32 -0.51 4.01 3.93 1sqvD1 LEU 206 H -0.01 0.54 -0.13 -0.55 8.37 8.21 1sqvD1 LEU 206 HA -0.01 -0.00 0.39 -0.75 4.35 3.97 1sqvD1 LEU 206 HB2 0.00 0.02 0.14 -0.04 1.64 1.76 1sqvD1 LEU 206 HB3 0.00 0.18 0.17 -0.04 1.64 1.95 1sqvD1 LEU 206 HG 0.00 -0.04 -0.20 -0.04 1.64 1.36 1sqvD1 LEU 206 HD13 0.00 -0.01 0.03 -0.04 0.93 0.91 1sqvD1 LEU 206 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 1sqvD1 LYS 207 H -0.01 0.35 -0.30 -0.55 8.42 7.92 1sqvD1 LYS 207 HA -0.00 0.02 0.49 -0.75 4.32 4.08 1sqvD1 LYS 207 HB2 -0.01 0.14 0.27 -0.04 1.87 2.22 1sqvD1 LYS 207 HB3 -0.01 -0.04 0.10 -0.04 1.79 1.80 1sqvD1 LYS 207 HG2 0.00 -0.03 0.04 -0.04 1.46 1.44 1sqvD1 LYS 207 HG3 0.00 -0.03 0.02 -0.04 1.46 1.41 1sqvD1 LYS 207 HD2 0.01 0.26 -0.01 -0.04 1.69 1.91 1sqvD1 LYS 207 HD3 0.01 -0.04 0.02 -0.04 1.68 1.63 1sqvD1 LYS 207 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1sqvD1 LYS 207 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1sqvD1 MET 208 H -0.02 0.76 0.13 -0.55 8.47 8.80 1sqvD1 MET 208 HA -0.02 -0.09 0.40 -0.75 4.52 4.07 1sqvD1 MET 208 HB2 -0.03 0.08 0.17 -0.04 2.15 2.32 1sqvD1 MET 208 HB3 -0.02 0.16 0.22 -0.04 2.03 2.34 1sqvD1 MET 208 HG2 -0.02 -0.08 0.09 -0.04 2.63 2.58 1sqvD1 MET 208 HG3 -0.03 -0.00 0.03 -0.04 2.56 2.52 1sqvD1 MET 208 HE3 -0.03 0.00 -0.01 -0.04 2.10 2.03 1sqvD1 LEU 209 H -0.01 0.75 -0.19 -0.55 8.37 8.37 1sqvD1 LEU 209 HA -0.01 -0.01 0.53 -0.75 4.35 4.10 1sqvD1 LEU 209 HB2 -0.01 0.12 0.15 -0.04 1.64 1.86 1sqvD1 LEU 209 HB3 -0.01 -0.06 0.01 -0.04 1.64 1.55 1sqvD1 LEU 209 HG -0.02 0.16 -0.01 -0.04 1.64 1.74 1sqvD1 LEU 209 HD13 -0.01 -0.02 -0.05 -0.04 0.93 0.81 1sqvD1 LEU 209 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1sqvD1 LEU 210 H -0.01 0.64 0.06 -0.55 8.37 8.51 1sqvD1 LEU 210 HA -0.00 0.04 0.60 -0.75 4.35 4.23 1sqvD1 LEU 210 HB2 -0.00 0.15 0.24 -0.04 1.64 1.98 1sqvD1 LEU 210 HB3 -0.00 -0.07 0.04 -0.04 1.64 1.57 1sqvD1 LEU 210 HG -0.00 -0.02 0.04 -0.04 1.64 1.62 1sqvD1 LEU 210 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1sqvD1 LEU 210 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 1sqvD1 MET 211 H -0.01 0.73 -0.10 -0.55 8.47 8.55 1sqvD1 MET 211 HA -0.00 0.07 0.59 -0.75 4.52 4.43 1sqvD1 MET 211 HB2 -0.01 0.17 -0.06 -0.04 2.15 2.21 1sqvD1 MET 211 HB3 -0.01 -0.04 -0.03 -0.04 2.03 1.91 1sqvD1 MET 211 HG2 -0.00 0.00 -0.06 -0.04 2.63 2.53 1sqvD1 MET 211 HG3 -0.00 -0.02 -0.04 -0.04 2.56 2.45 1sqvD1 MET 211 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 1sqvD1 MET 212 H -0.01 0.61 0.15 -0.55 8.47 8.68 1sqvD1 MET 212 HA -0.01 -0.08 0.54 -0.75 4.52 4.22 1sqvD1 MET 212 HB2 -0.01 0.42 0.30 -0.04 2.15 2.81 1sqvD1 MET 212 HB3 -0.02 0.04 0.09 -0.04 2.03 2.10 1sqvD1 MET 212 HG2 -0.02 0.02 0.06 -0.04 2.63 2.65 1sqvD1 MET 212 HG3 -0.02 -0.05 0.09 -0.04 2.56 2.54 1sqvD1 MET 212 HE3 -0.02 0.00 0.02 -0.04 2.10 2.06 1sqvD1 GLY 213 H -0.01 0.30 -0.61 -0.55 8.43 7.57 1sqvD1 GLY 213 HA2 -0.01 -0.02 0.19 -0.51 4.01 3.66 1sqvD1 GLY 213 HA3 -0.00 0.11 0.27 -0.51 4.01 3.88 1sqvD1 LEU 214 H 0.00 0.37 -0.29 -0.55 8.37 7.90 1sqvD1 LEU 214 HA 0.01 0.11 0.94 -0.75 4.35 4.65 1sqvD1 LEU 214 HB2 0.00 0.06 0.16 -0.04 1.64 1.82 1sqvD1 LEU 214 HB3 0.00 0.07 0.19 -0.04 1.64 1.86 1sqvD1 LEU 214 HG 0.01 -0.06 0.01 -0.04 1.64 1.56 1sqvD1 LEU 214 HD13 0.00 -0.00 0.05 -0.04 0.93 0.94 1sqvD1 LEU 214 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.82 1sqvD1 LEU 215 H 0.00 0.56 0.14 -0.55 8.37 8.52 1sqvD1 LEU 215 HA 0.01 0.02 0.34 -0.75 4.35 3.97 1sqvD1 LEU 215 HB2 -0.00 0.01 0.11 -0.04 1.64 1.71 1sqvD1 LEU 215 HB3 0.01 -0.06 -0.06 -0.04 1.64 1.49 1sqvD1 LEU 215 HG 0.00 0.13 -0.06 -0.04 1.64 1.66 1sqvD1 LEU 215 HD13 -0.00 -0.01 -0.05 -0.04 0.93 0.82 1sqvD1 LEU 215 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1sqvD1 LEU 216 H -0.00 0.69 0.18 -0.55 8.37 8.69 1sqvD1 LEU 216 HA -0.00 -0.03 0.58 -0.75 4.35 4.15 1sqvD1 LEU 216 HB2 -0.02 0.29 0.13 -0.04 1.64 2.00 1sqvD1 LEU 216 HB3 -0.05 -0.01 -0.04 -0.04 1.64 1.50 1sqvD1 LEU 216 HG -0.03 -0.05 0.08 -0.04 1.64 1.60 1sqvD1 LEU 216 HD13 -0.04 -0.00 -0.00 -0.04 0.93 0.84 1sqvD1 LEU 216 HD23 -0.08 -0.01 0.02 -0.04 0.89 0.78 1sqvD1 PRO 217 HA 0.14 0.03 0.50 -0.51 4.44 4.60 1sqvD1 PRO 217 HB2 0.04 0.09 0.09 -0.04 2.28 2.46 1sqvD1 PRO 217 HB3 0.06 -0.02 0.10 -0.04 2.02 2.13 1sqvD1 PRO 217 HG2 0.02 0.24 0.09 -0.04 2.03 2.34 1sqvD1 PRO 217 HG3 0.03 -0.04 0.01 -0.04 2.03 1.99 1sqvD1 PRO 217 HD2 0.02 0.17 -0.61 -0.04 3.68 3.22 1sqvD1 PRO 217 HD3 0.00 0.10 -0.06 -0.04 3.65 3.65 1sqvD1 LEU 218 H 0.04 0.38 -0.25 -0.55 8.37 7.99 1sqvD1 LEU 218 HA 0.03 0.01 0.23 -0.75 4.35 3.87 1sqvD1 LEU 218 HB2 0.02 0.07 0.20 -0.04 1.64 1.89 1sqvD1 LEU 218 HB3 0.01 -0.06 0.04 -0.04 1.64 1.60 1sqvD1 LEU 218 HG 0.02 0.11 0.09 -0.04 1.64 1.81 1sqvD1 LEU 218 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 1sqvD1 LEU 218 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.82 1sqvD1 VAL 219 H 0.04 0.96 0.14 -0.55 8.24 8.84 1sqvD1 VAL 219 HA 0.05 0.01 0.55 -0.75 4.13 3.99 1sqvD1 VAL 219 HB 0.04 0.06 0.15 -0.04 2.12 2.33 1sqvD1 VAL 219 HG13 0.05 -0.02 -0.01 -0.04 0.97 0.95 1sqvD1 VAL 219 HG23 0.02 0.02 0.04 -0.04 0.95 0.99 1sqvD1 TYR 220 H 0.16 0.59 -0.13 -0.55 8.29 8.36 1sqvD1 TYR 220 HA -0.00 -0.04 0.45 -0.75 4.56 4.21 1sqvD1 TYR 220 HB2 -0.01 0.17 0.20 -0.04 3.06 3.37 1sqvD1 TYR 220 HB3 -0.00 0.17 0.21 -0.04 2.98 3.32 1sqvD1 TYR 220 HD2 -0.02 -0.01 0.05 -0.04 7.15 7.12 1sqvD1 TYR 220 HE2 -0.05 -0.01 -0.01 -0.04 6.85 6.75 1sqvD1 ALA 221 H 0.10 0.68 -0.04 -0.55 8.40 8.59 1sqvD1 ALA 221 HA -0.07 -0.04 0.33 -0.75 4.34 3.81 1sqvD1 ALA 221 HB3 0.01 0.02 0.11 -0.04 1.41 1.50 1sqvD1 MET 222 H 0.05 0.41 -0.38 -0.55 8.47 8.00 1sqvD1 MET 222 HA 0.02 0.01 0.54 -0.75 4.52 4.33 1sqvD1 MET 222 HB2 0.05 0.16 0.27 -0.04 2.15 2.59 1sqvD1 MET 222 HB3 0.06 -0.06 -0.04 -0.04 2.03 1.96 1sqvD1 MET 222 HG2 -0.02 -0.06 0.05 -0.04 2.63 2.57 1sqvD1 MET 222 HG3 -0.01 0.04 0.02 -0.04 2.56 2.58 1sqvD1 MET 222 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.05 1sqvD1 LYS 223 H 0.11 0.59 0.09 -0.55 8.42 8.65 1sqvD1 LYS 223 HA 0.25 0.01 0.67 -0.75 4.32 4.49 1sqvD1 LYS 223 HB2 0.17 -0.05 0.11 -0.04 1.87 2.06 1sqvD1 LYS 223 HB3 0.12 0.13 0.18 -0.04 1.79 2.18 1sqvD1 LYS 223 HG2 0.06 0.00 0.01 -0.04 1.46 1.49 1sqvD1 LYS 223 HG3 -0.02 0.05 -0.41 -0.04 1.46 1.04 1sqvD1 LYS 223 HD2 -0.50 -0.05 -0.06 -0.04 1.69 1.05 1sqvD1 LYS 223 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.53 1sqvD1 LYS 223 HE2 -0.29 -0.01 -0.03 -0.04 2.99 2.62 1sqvD1 LYS 223 HE3 -0.25 0.02 -0.06 -0.04 2.99 2.66 1sqvD1 ARG 224 H -0.00 0.70 -0.02 -0.55 8.46 8.58 1sqvD1 ARG 224 HA -0.02 -0.01 0.14 -0.75 4.34 3.70 1sqvD1 ARG 224 HB2 -0.28 0.22 0.10 -0.04 1.90 1.90 1sqvD1 ARG 224 HB3 -0.10 0.02 0.07 -0.04 1.80 1.75 1sqvD1 ARG 224 HG2 -0.36 -0.01 -0.01 -0.04 1.67 1.25 1sqvD1 ARG 224 HG3 -0.13 -0.01 0.01 -0.04 1.67 1.49 1sqvD1 ARG 224 HD2 -0.15 -0.02 -0.02 -0.04 3.22 2.99 1sqvD1 ARG 224 HD3 -0.38 0.01 -0.01 -0.04 3.22 2.80 1sqvD1 HIS 225 H 0.15 0.40 -0.24 -0.55 8.41 8.17 1sqvD1 HIS 225 HA 0.02 -0.01 0.40 -0.75 4.63 4.29 1sqvD1 HIS 225 HB2 0.01 0.09 0.18 -0.04 3.26 3.50 1sqvD1 HIS 225 HB3 0.03 0.17 0.18 -0.04 3.20 3.54 1sqvD1 HIS 225 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 1sqvD1 HIS 225 HE1 0.00 -0.03 -0.02 -0.04 7.75 7.66 1sqvD1 LYS 226 H 0.24 0.43 -0.01 -0.55 8.42 8.53 1sqvD1 LYS 226 HA -0.11 -0.00 0.50 -0.75 4.32 3.95 1sqvD1 LYS 226 HB2 0.17 0.08 0.22 -0.04 1.87 2.30 1sqvD1 LYS 226 HB3 -0.03 -0.06 0.12 -0.04 1.79 1.78 1sqvD1 LYS 226 HG2 0.25 -0.07 0.09 -0.04 1.46 1.69 1sqvD1 LYS 226 HG3 0.21 0.21 0.16 -0.04 1.46 2.00 1sqvD1 LYS 226 HD2 0.07 -0.01 0.04 -0.04 1.69 1.75 1sqvD1 LYS 226 HD3 0.01 -0.03 0.06 -0.04 1.68 1.68 1sqvD1 LYS 226 HE2 0.09 0.01 0.03 -0.04 2.99 3.08 1sqvD1 LYS 226 HE3 0.04 -0.03 0.02 -0.04 2.99 2.99 1sqvD1 TRP 227 H 0.39 0.71 -0.13 -0.55 7.97 8.40 1sqvD1 TRP 227 HA -0.03 0.03 0.66 -0.75 4.62 4.53 1sqvD1 TRP 227 HB2 -0.01 0.14 0.03 -0.04 3.23 3.34 1sqvD1 TRP 227 HB3 -0.01 -0.07 0.10 -0.04 3.23 3.20 1sqvD1 TRP 227 HD1 0.01 0.16 0.04 -0.04 7.22 7.40 1sqvD1 TRP 227 HE1 0.02 -0.02 -0.01 -0.04 10.20 10.14 1sqvD1 TRP 227 HE3 -0.01 -0.01 -0.01 -0.04 7.59 7.53 1sqvD1 TRP 227 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.38 1sqvD1 TRP 227 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.08 1sqvD1 TRP 227 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 1sqvD1 SER 228 H 0.04 0.52 -0.45 -0.55 8.46 8.02 1sqvD1 SER 228 HA 0.05 -0.02 0.25 -0.75 4.49 4.03 1sqvD1 SER 228 HB2 -0.00 -0.09 0.08 -0.04 3.95 3.90 1sqvD1 SER 228 HB3 -0.00 0.20 0.20 -0.04 3.93 4.29 1sqvD1 VAL 229 H -0.07 0.23 -0.03 -0.55 8.24 7.82 1sqvD1 VAL 229 HA -0.04 0.02 0.48 -0.75 4.13 3.85 1sqvD1 VAL 229 HB -0.09 0.07 0.11 -0.04 2.12 2.16 1sqvD1 VAL 229 HG13 -0.07 -0.01 -0.10 -0.04 0.97 0.76 1sqvD1 VAL 229 HG23 -0.10 0.00 0.09 -0.04 0.95 0.91 1sqvD1 LEU 230 H -0.02 0.19 -0.21 -0.55 8.37 7.78 1sqvD1 LEU 230 HA -0.00 0.03 0.47 -0.75 4.35 4.10 1sqvD1 LEU 230 HB2 -0.00 0.05 0.15 -0.04 1.64 1.80 1sqvD1 LEU 230 HB3 0.12 0.00 -0.03 -0.04 1.64 1.69 1sqvD1 LEU 230 HG -0.14 -0.04 0.00 -0.04 1.64 1.42 1sqvD1 LEU 230 HD13 -0.41 -0.00 0.01 -0.04 0.93 0.48 1sqvD1 LEU 230 HD23 -0.03 -0.00 0.03 -0.04 0.89 0.84 1sqvD1 LYS 231 H 0.10 0.58 -0.03 -0.55 8.42 8.51 1sqvD1 LYS 231 HA 0.09 0.04 0.48 -0.75 4.32 4.18 1sqvD1 LYS 231 HB2 0.06 0.04 0.07 -0.04 1.87 1.99 1sqvD1 LYS 231 HB3 0.05 -0.06 0.08 -0.04 1.79 1.81 1sqvD1 LYS 231 HG2 0.25 0.08 -0.00 -0.04 1.46 1.75 1sqvD1 LYS 231 HG3 0.10 -0.04 -0.10 -0.04 1.46 1.38 1sqvD1 LYS 231 HD2 0.01 -0.04 -0.01 -0.04 1.69 1.62 1sqvD1 LYS 231 HD3 0.08 0.02 0.01 -0.04 1.68 1.75 1sqvD1 LYS 231 HE2 0.08 -0.01 -0.03 -0.04 2.99 2.98 1sqvD1 LYS 231 HE3 0.08 -0.00 -0.03 -0.04 2.99 3.00 1sqvD1 SER 232 H 0.03 0.37 -0.24 -0.55 8.46 8.08 1sqvD1 SER 232 HA 0.02 0.18 0.74 -0.75 4.49 4.67 1sqvD1 SER 232 HB2 0.00 -0.08 0.11 -0.04 3.95 3.95 1sqvD1 SER 232 HB3 0.01 -0.07 -0.02 -0.04 3.93 3.81 1sqvD1 ARG 233 H 0.02 0.18 -0.31 -0.55 8.46 7.80 1sqvD1 ARG 233 HA 0.00 -0.04 0.34 -0.75 4.34 3.88 1sqvD1 ARG 233 HB2 -0.00 -0.06 0.05 -0.04 1.90 1.85 1sqvD1 ARG 233 HB3 -0.00 0.11 0.16 -0.04 1.80 2.02 1sqvD1 ARG 233 HG2 0.02 0.27 0.08 -0.04 1.67 2.00 1sqvD1 ARG 233 HG3 0.01 -0.08 -0.20 -0.04 1.67 1.36 1sqvD1 ARG 233 HD2 -0.00 -0.05 -0.05 -0.04 3.22 3.07 1sqvD1 ARG 233 HD3 -0.01 -0.04 0.03 -0.04 3.22 3.17 1sqvD1 LYS 234 H 0.00 0.11 0.19 -0.55 8.42 8.17 1sqvD1 LYS 234 HA 0.01 0.16 0.90 -0.75 4.32 4.64 1sqvD1 LYS 234 HB2 0.01 -0.06 0.07 -0.04 1.87 1.85 1sqvD1 LYS 234 HB3 0.01 0.01 0.12 -0.04 1.79 1.89 1sqvD1 LYS 234 HG2 0.01 0.17 -0.04 -0.04 1.46 1.55 1sqvD1 LYS 234 HG3 0.00 -0.08 0.05 -0.04 1.46 1.40 1sqvD1 LYS 234 HD2 0.01 -0.04 0.01 -0.04 1.69 1.62 1sqvD1 LYS 234 HD3 0.01 -0.07 0.02 -0.04 1.68 1.60 1sqvD1 LYS 234 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 1sqvD1 LYS 234 HE3 0.01 0.27 -0.23 -0.04 2.99 2.99 1sqvD1 LEU 235 H 0.01 0.17 0.10 -0.55 8.37 8.10 1sqvD1 LEU 235 HA 0.01 0.12 0.77 -0.75 4.35 4.50 1sqvD1 LEU 235 HB2 0.01 -0.01 0.08 -0.04 1.64 1.68 1sqvD1 LEU 235 HB3 0.01 0.00 -0.01 -0.04 1.64 1.61 1sqvD1 LEU 235 HG 0.00 0.04 -0.04 -0.04 1.64 1.60 1sqvD1 LEU 235 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1sqvD1 LEU 235 HD23 0.00 -0.01 -0.24 -0.04 0.89 0.60 1sqvD1 ALA 236 H 0.03 0.28 0.13 -0.55 8.40 8.30 1sqvD1 ALA 236 HA 0.06 0.09 0.19 -0.75 4.34 3.92 1sqvD1 ALA 236 HB3 0.03 0.03 0.07 -0.04 1.41 1.50 1sqvD1 TYR 237 H 0.16 0.21 0.08 -0.55 8.29 8.18 1sqvD1 TYR 237 HA -0.00 0.11 0.80 -0.75 4.56 4.71 1sqvD1 TYR 237 HB2 0.00 -0.00 0.05 -0.04 3.06 3.07 1sqvD1 TYR 237 HB3 0.00 0.01 0.14 -0.04 2.98 3.09 1sqvD1 TYR 237 HD2 0.00 -0.02 0.04 -0.04 7.15 7.13 1sqvD1 TYR 237 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.79 1sqvD1 ARG 238 H 0.10 0.12 -0.00 -0.55 8.46 8.13 1sqvD1 ARG 238 HA -0.15 0.24 0.84 -0.75 4.34 4.51 1sqvD1 ARG 238 HB2 0.01 -0.04 -0.03 -0.04 1.90 1.80 1sqvD1 ARG 238 HB3 -0.04 0.01 0.12 -0.04 1.80 1.85 1sqvD1 ARG 238 HG2 -0.03 0.06 -0.01 -0.04 1.67 1.64 1sqvD1 ARG 238 HG3 0.00 -0.03 -0.45 -0.04 1.67 1.15 1sqvD1 ARG 238 HD2 -0.00 -0.01 -0.07 -0.04 3.22 3.10 1sqvD1 ARG 238 HD3 0.00 -0.02 -0.08 -0.04 3.22 3.09 1sqvD1 PRO 239 HA -0.11 0.06 0.36 -0.51 4.44 4.24 1sqvD1 PRO 239 HB2 -0.17 0.15 0.06 -0.04 2.28 2.28 1sqvD1 PRO 239 HB3 -0.31 -0.05 0.08 -0.04 2.02 1.70 1sqvD1 PRO 239 HG2 -0.33 0.10 -0.04 -0.04 2.03 1.72 1sqvD1 PRO 239 HG3 -0.92 -0.01 0.00 -0.04 2.03 1.06 1sqvD1 PRO 239 HD2 -0.41 0.17 0.01 -0.04 3.68 3.41 1sqvD1 PRO 239 HD3 -1.34 -0.01 -0.23 -0.04 3.65 2.03 1sqvD1 PRO 240 HA -0.05 0.17 0.74 -0.51 4.44 4.80 1sqvD1 PRO 240 HB2 -0.02 -0.01 -0.08 -0.04 2.28 2.13 1sqvD1 PRO 240 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.00 1sqvD1 PRO 240 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 1sqvD1 PRO 240 HG3 -0.02 0.09 0.05 -0.04 2.03 2.10 1sqvD1 PRO 240 HD2 -0.02 0.06 0.20 -0.04 3.68 3.88 1sqvD1 PRO 240 HD3 -0.03 0.13 0.18 -0.04 3.65 3.90 1sqvD1 LYS 241 H -0.03 0.05 0.04 -0.55 8.42 7.93 1sqvD1 LYS 241 HA -0.03 0.04 0.11 -0.75 4.32 3.69 1sqvD1 LYS 241 HB2 -0.02 -0.02 0.09 -0.04 1.87 1.89 1sqvD1 LYS 241 HB3 -0.02 0.08 0.22 -0.04 1.79 2.03 1sqvD1 LYS 241 HG2 -0.02 0.05 0.02 -0.04 1.46 1.47 1sqvD1 LYS 241 HG3 -0.02 -0.02 0.02 -0.04 1.46 1.40 1sqvD1 LYS 241 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.65 1sqvD1 LYS 241 HD3 -0.01 0.01 0.02 -0.04 1.68 1.65 1sqvD1 LYS 241 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1sqvD1 LYS 241 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.94