============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TRP 28 1.040 32.380 139.291 56.484 -99.200 -91.000 TRP6 28 1.020 34.183 139.074 57.990 -99.200 -91.000 PHE 35 1.000 32.014 142.749 52.304 -99.200 -91.000 TYR 56 0.840 48.992 136.974 53.050 -99.200 -91.000 TYR 57 0.840 53.090 137.540 45.676 -99.200 -91.000 PHE 65 1.000 41.679 147.003 65.297 -99.200 -91.000 TYR 72 0.840 58.492 138.897 67.665 -99.200 -91.000 PHE 73 1.000 54.520 144.042 61.200 -99.200 -91.000 PHE 77 1.000 58.021 147.374 52.547 -99.200 -91.000 HIS 87 0.900 66.237 138.962 59.874 -99.200 -91.000 PHE 93 1.000 50.860 140.743 65.681 -99.200 -91.000 PHE 107 1.000 51.401 140.842 57.262 -99.200 -91.000 TRP 108 1.040 57.371 137.197 57.724 -99.200 -91.000 TRP6 108 1.020 57.985 137.048 60.000 -99.200 -91.000 TYR 110 0.840 56.241 132.651 66.209 -99.200 -91.000 PHE 139 1.000 49.152 136.401 43.169 -99.200 -91.000 TYR 140 0.840 48.359 131.951 51.211 -99.200 -91.000 HIS 145 0.900 47.398 127.501 51.847 -99.200 -91.000 PHE 149 1.000 40.005 136.960 49.768 -99.200 -91.000 TYR 152 0.840 34.587 133.979 48.536 -99.200 -91.000 HIS 154 0.900 31.565 132.790 39.272 -99.200 -91.000 PHE 159 1.000 59.220 129.724 45.498 -99.200 -91.000 PHE 162 1.000 57.895 129.767 38.574 -99.200 -91.000 PHE 166 1.000 62.738 127.242 33.655 -99.200 -91.000 PHE 171 1.000 64.792 129.218 45.261 -99.200 -91.000 HIS 176 0.900 64.629 116.788 51.240 -99.200 -91.000 TYR 226 0.840 37.540 159.951 77.739 -99.200 -91.000 TRP 246 1.040 53.640 155.992 49.453 -99.200 -91.000 TRP6 246 1.020 55.263 155.395 47.842 -99.200 -91.000 HIS 253 0.900 39.178 150.914 68.661 -99.200 -91.000 HIS 257 0.900 31.280 155.232 77.978 -99.200 -91.000 PHE 262 1.000 28.521 156.485 65.128 -99.200 -91.000 HIS 265 0.900 29.282 159.580 61.189 -99.200 -91.000 TYR 266 0.840 28.023 164.133 54.638 -99.200 -91.000 TYR 275 0.840 35.287 142.647 62.739 -99.200 -91.000 PHE 294 1.000 21.729 147.688 59.439 -99.200 -91.000 TYR 310 0.840 24.157 155.022 50.576 -99.200 -91.000 PHE 321 1.000 29.042 148.869 68.200 -99.200 -91.000 TYR 323 0.840 33.003 152.330 65.579 -99.200 -91.000 PHE 326 1.000 39.355 147.430 58.606 -99.200 -91.000 PHE 356 1.000 16.921 171.664 58.265 -99.200 -91.000 PHE 372 1.000 27.652 166.325 75.642 -99.200 -91.000 PHE 374 1.000 31.470 160.721 65.609 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kscA1 GLN 7 HA 0.01 -0.07 0.21 -0.75 4.36 3.75 3kscA1 GLN 7 HB2 0.00 0.02 0.08 -0.04 2.15 2.21 3kscA1 GLN 7 HB3 0.00 0.02 0.15 -0.04 2.02 2.16 3kscA1 GLN 7 HG2 0.00 0.07 0.02 -0.04 2.40 2.45 3kscA1 GLN 7 HG3 0.00 -0.18 -0.12 -0.04 2.39 2.06 3kscA1 GLN 7 HE21 0.00 0.02 -0.00 -0.04 6.97 6.95 3kscA1 GLN 7 HE22 0.00 0.05 -0.00 -0.04 7.69 7.70 3kscA1 ASN 8 H 0.01 0.16 0.02 -0.55 8.53 8.17 3kscA1 ASN 8 HA 0.01 0.25 0.94 -0.75 4.76 5.21 3kscA1 ASN 8 HB2 0.01 0.03 0.11 -0.04 2.88 2.99 3kscA1 ASN 8 HB3 0.02 -0.06 0.24 -0.04 2.79 2.95 3kscA1 ASN 8 HD21 0.01 -0.00 -0.08 -0.04 7.03 6.92 3kscA1 ASN 8 HD22 0.01 0.02 -0.37 -0.04 7.74 7.35 3kscA1 GLU 9 H 0.01 0.23 -0.34 -0.55 8.60 7.94 3kscA1 GLU 9 HA 0.01 0.04 0.32 -0.75 4.29 3.90 3kscA1 GLU 9 HB2 -0.00 0.04 -0.10 -0.04 2.09 1.99 3kscA1 GLU 9 HB3 0.00 -0.00 0.02 -0.04 1.99 1.97 3kscA1 GLU 9 HG2 0.00 -0.01 -0.05 -0.04 2.34 2.24 3kscA1 GLU 9 HG3 -0.00 0.00 -0.11 -0.04 2.34 2.19 3kscA1 CYS 10 H 0.01 0.08 -0.49 -0.55 8.50 7.55 3kscA1 CYS 10 HA -0.03 0.19 0.69 -0.75 4.58 4.67 3kscA1 CYS 10 HB2 0.01 0.01 0.01 -0.04 2.97 2.96 3kscA1 CYS 10 HB3 -0.01 -0.01 0.15 -0.04 2.97 3.06 3kscA1 GLN 11 H 0.02 0.69 -0.34 -0.55 8.47 8.29 3kscA1 GLN 11 HA 0.08 0.08 0.70 -0.75 4.36 4.47 3kscA1 GLN 11 HB2 0.03 -0.06 0.12 -0.04 2.15 2.21 3kscA1 GLN 11 HB3 0.03 0.09 0.23 -0.04 2.02 2.33 3kscA1 GLN 11 HG2 0.03 -0.03 -0.01 -0.04 2.40 2.35 3kscA1 GLN 11 HG3 0.03 -0.01 0.01 -0.04 2.39 2.38 3kscA1 GLN 11 HE21 0.01 -0.01 0.00 -0.04 6.97 6.93 3kscA1 GLN 11 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.64 3kscA1 LEU 12 H 0.11 0.43 -0.27 -0.55 8.37 8.09 3kscA1 LEU 12 HA 0.04 0.05 0.57 -0.75 4.35 4.25 3kscA1 LEU 12 HB2 0.03 0.02 0.02 -0.04 1.64 1.66 3kscA1 LEU 12 HB3 0.01 0.00 -0.13 -0.04 1.64 1.48 3kscA1 LEU 12 HG -0.06 0.02 -0.10 -0.04 1.64 1.47 3kscA1 LEU 12 HD13 -0.14 -0.00 -0.03 -0.04 0.93 0.72 3kscA1 LEU 12 HD23 -0.01 0.04 -0.18 -0.04 0.89 0.69 3kscA1 GLU 13 H 0.05 0.12 0.20 -0.55 8.60 8.42 3kscA1 GLU 13 HA 0.06 0.10 0.57 -0.75 4.29 4.27 3kscA1 GLU 13 HB2 0.03 -0.00 0.03 -0.04 2.09 2.11 3kscA1 GLU 13 HB3 0.03 0.03 0.03 -0.04 1.99 2.04 3kscA1 GLU 13 HG2 0.03 0.03 -0.01 -0.04 2.34 2.35 3kscA1 GLU 13 HG3 0.03 0.00 0.05 -0.04 2.34 2.38 3kscA1 ARG 14 H 0.05 0.06 0.11 -0.55 8.46 8.12 3kscA1 ARG 14 HA 0.08 0.36 1.01 -0.75 4.34 5.04 3kscA1 ARG 14 HB2 0.04 -0.08 -0.11 -0.04 1.90 1.71 3kscA1 ARG 14 HB3 0.05 -0.07 0.05 -0.04 1.80 1.79 3kscA1 ARG 14 HG2 0.06 0.16 0.19 -0.04 1.67 2.04 3kscA1 ARG 14 HG3 0.03 -0.07 0.03 -0.04 1.67 1.62 3kscA1 ARG 14 HD2 0.10 0.30 -0.14 -0.04 3.22 3.44 3kscA1 ARG 14 HD3 0.05 -0.05 0.03 -0.04 3.22 3.21 3kscA1 LEU 15 H 0.15 0.80 0.29 -0.55 8.37 9.07 3kscA1 LEU 15 HA 0.02 0.08 0.90 -0.75 4.35 4.60 3kscA1 LEU 15 HB2 0.18 -0.02 -0.03 -0.04 1.64 1.72 3kscA1 LEU 15 HB3 -0.09 -0.03 0.07 -0.04 1.64 1.55 3kscA1 LEU 15 HG 0.10 -0.01 -0.27 -0.04 1.64 1.41 3kscA1 LEU 15 HD13 -0.01 0.05 -0.07 -0.04 0.93 0.86 3kscA1 LEU 15 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.70 3kscA1 ASP 16 H -0.01 0.22 0.20 -0.55 8.40 8.26 3kscA1 ASP 16 HA 0.25 0.14 0.76 -0.75 4.63 5.03 3kscA1 ASP 16 HB2 0.07 -0.07 -0.03 -0.04 2.71 2.65 3kscA1 ASP 16 HB3 0.11 0.10 -0.01 -0.04 2.70 2.86 3kscA1 ALA 17 H 0.22 0.14 0.10 -0.55 8.40 8.31 3kscA1 ALA 17 HA -0.05 0.18 0.66 -0.75 4.34 4.37 3kscA1 ALA 17 HB3 0.11 -0.00 0.10 -0.04 1.41 1.57 3kscA1 LEU 18 H 0.14 0.73 0.40 -0.55 8.37 9.09 3kscA1 LEU 18 HA 0.22 0.13 0.77 -0.75 4.35 4.72 3kscA1 LEU 18 HB2 0.35 -0.01 0.15 -0.04 1.64 2.08 3kscA1 LEU 18 HB3 0.59 0.06 0.03 -0.04 1.64 2.28 3kscA1 LEU 18 HG 0.07 0.22 -0.07 -0.04 1.64 1.82 3kscA1 LEU 18 HD13 0.07 -0.04 0.02 -0.04 0.93 0.94 3kscA1 LEU 18 HD23 0.17 0.00 -0.03 -0.04 0.89 0.98 3kscA1 GLU 19 H 0.19 0.14 0.22 -0.55 8.60 8.61 3kscA1 GLU 19 HA 0.25 0.26 0.94 -0.75 4.29 4.98 3kscA1 GLU 19 HB2 0.04 -0.07 0.11 -0.04 2.09 2.13 3kscA1 GLU 19 HB3 -0.06 0.13 0.11 -0.04 1.99 2.13 3kscA1 GLU 19 HG2 0.10 0.12 0.02 -0.04 2.34 2.54 3kscA1 GLU 19 HG3 0.13 -0.06 -0.17 -0.04 2.34 2.20 3kscA1 PRO 20 HA -1.03 0.00 0.56 -0.51 4.44 3.46 3kscA1 PRO 20 HB2 -0.46 0.01 -0.04 -0.04 2.28 1.76 3kscA1 PRO 20 HB3 -0.84 -0.02 -0.21 -0.04 2.02 0.90 3kscA1 PRO 20 HG2 -0.57 0.02 0.02 -0.04 2.03 1.46 3kscA1 PRO 20 HG3 -2.20 0.03 -0.07 -0.04 2.03 -0.26 3kscA1 PRO 20 HD2 -0.31 0.08 0.19 -0.04 3.68 3.60 3kscA1 PRO 20 HD3 -0.37 0.27 0.24 -0.04 3.65 3.75 3kscA1 ASP 21 H -0.13 0.35 0.43 -0.55 8.40 8.50 3kscA1 ASP 21 HA -0.06 0.22 0.95 -0.75 4.63 4.99 3kscA1 ASP 21 HB2 0.04 0.00 0.19 -0.04 2.71 2.91 3kscA1 ASP 21 HB3 0.03 0.04 0.09 -0.04 2.70 2.81 3kscA1 ASN 22 H -0.10 0.29 0.24 -0.55 8.53 8.41 3kscA1 ASN 22 HA -0.07 0.15 0.61 -0.75 4.76 4.70 3kscA1 ASN 22 HB2 -0.03 -0.06 0.06 -0.04 2.88 2.81 3kscA1 ASN 22 HB3 -0.11 0.06 0.08 -0.04 2.79 2.78 3kscA1 ASN 22 HD21 -0.08 -0.02 0.04 -0.04 7.03 6.93 3kscA1 ASN 22 HD22 -0.09 -0.03 0.17 -0.04 7.74 7.74 3kscA1 ARG 23 H -0.08 0.26 0.20 -0.55 8.46 8.29 3kscA1 ARG 23 HA -0.10 0.19 0.93 -0.75 4.34 4.61 3kscA1 ARG 23 HB2 -0.07 -0.01 0.11 -0.04 1.90 1.89 3kscA1 ARG 23 HB3 -0.07 -0.01 -0.02 -0.04 1.80 1.67 3kscA1 ARG 23 HG2 -0.08 0.03 -0.05 -0.04 1.67 1.53 3kscA1 ARG 23 HG3 -0.09 -0.03 -0.30 -0.04 1.67 1.21 3kscA1 ARG 23 HD2 -0.05 0.03 -0.07 -0.04 3.22 3.08 3kscA1 ARG 23 HD3 -0.05 -0.00 -0.05 -0.04 3.22 3.07 3kscA1 ILE 24 H -0.09 0.69 0.28 -0.55 8.25 8.57 3kscA1 ILE 24 HA -0.09 0.17 0.92 -0.75 4.18 4.43 3kscA1 ILE 24 HB -0.14 -0.06 0.22 -0.04 1.89 1.86 3kscA1 ILE 24 HG12 -0.12 0.14 -0.10 -0.04 1.49 1.38 3kscA1 ILE 24 HG13 -0.13 -0.02 -0.28 -0.04 1.21 0.73 3kscA1 ILE 24 HG23 -0.14 0.01 -0.07 -0.04 0.93 0.69 3kscA1 ILE 24 HD13 -0.15 -0.01 -0.05 -0.04 0.88 0.62 3kscA1 GLU 25 H -0.07 0.15 0.09 -0.55 8.60 8.22 3kscA1 GLU 25 HA -0.06 0.11 0.82 -0.75 4.29 4.40 3kscA1 GLU 25 HB2 -0.05 -0.05 0.15 -0.04 2.09 2.10 3kscA1 GLU 25 HB3 -0.04 0.13 0.06 -0.04 1.99 2.09 3kscA1 GLU 25 HG2 -0.03 0.09 0.05 -0.04 2.34 2.41 3kscA1 GLU 25 HG3 -0.05 -0.12 -0.06 -0.04 2.34 2.08 3kscA1 SER 26 H -0.06 0.55 0.33 -0.55 8.46 8.74 3kscA1 SER 26 HA -0.07 0.34 0.77 -0.75 4.49 4.78 3kscA1 SER 26 HB2 -0.09 0.39 0.21 -0.04 3.95 4.42 3kscA1 SER 26 HB3 -0.16 -0.15 -0.02 -0.04 3.93 3.55 3kscA1 GLU 27 H -0.03 0.59 0.36 -0.55 8.60 8.98 3kscA1 GLU 27 HA -0.01 0.00 0.43 -0.75 4.29 3.96 3kscA1 GLU 27 HB2 -0.01 -0.03 0.29 -0.04 2.09 2.30 3kscA1 GLU 27 HB3 -0.00 0.09 0.41 -0.04 1.99 2.45 3kscA1 GLU 27 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.14 3kscA1 GLU 27 HG3 0.00 0.00 0.09 -0.04 2.34 2.39 3kscA1 GLY 28 H -0.00 0.59 -0.15 -0.55 8.43 8.32 3kscA1 GLY 28 HA2 0.02 0.19 0.54 -0.51 4.01 4.24 3kscA1 GLY 28 HA3 0.03 -0.08 -0.07 -0.51 4.01 3.38 3kscA1 GLY 29 H -0.01 0.42 -0.31 -0.55 8.43 7.99 3kscA1 GLY 29 HA2 0.01 0.01 0.34 -0.51 4.01 3.85 3kscA1 GLY 29 HA3 0.01 0.16 0.59 -0.51 4.01 4.26 3kscA1 LEU 30 H -0.00 0.59 0.37 -0.55 8.37 8.79 3kscA1 LEU 30 HA -0.05 0.17 0.91 -0.75 4.35 4.63 3kscA1 LEU 30 HB2 -0.02 0.08 -0.19 -0.04 1.64 1.47 3kscA1 LEU 30 HB3 -0.01 -0.04 0.02 -0.04 1.64 1.58 3kscA1 LEU 30 HG -0.04 -0.00 -0.35 -0.04 1.64 1.21 3kscA1 LEU 30 HD13 -0.05 0.01 -0.16 -0.04 0.93 0.69 3kscA1 LEU 30 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 3kscA1 ILE 31 H -0.08 0.57 0.31 -0.55 8.25 8.50 3kscA1 ILE 31 HA -0.04 0.30 1.12 -0.75 4.18 4.81 3kscA1 ILE 31 HB -0.13 -0.01 0.18 -0.04 1.89 1.89 3kscA1 ILE 31 HG12 -0.04 0.05 -0.02 -0.04 1.49 1.43 3kscA1 ILE 31 HG13 -0.08 -0.08 -0.28 -0.04 1.21 0.73 3kscA1 ILE 31 HG23 -0.12 -0.01 -0.19 -0.04 0.93 0.56 3kscA1 ILE 31 HD13 -0.12 -0.00 -0.07 -0.04 0.88 0.64 3kscA1 GLU 32 H -0.03 0.81 0.39 -0.55 8.60 9.23 3kscA1 GLU 32 HA -0.12 0.26 1.19 -0.75 4.29 4.87 3kscA1 GLU 32 HB2 -0.13 -0.04 0.16 -0.04 2.09 2.05 3kscA1 GLU 32 HB3 -0.30 0.05 0.08 -0.04 1.99 1.78 3kscA1 GLU 32 HG2 -0.11 0.01 -0.01 -0.04 2.34 2.19 3kscA1 GLU 32 HG3 -0.06 -0.09 -0.22 -0.04 2.34 1.93 3kscA1 THR 33 H -0.12 0.52 0.32 -0.55 8.28 8.46 3kscA1 THR 33 HA 0.12 0.23 1.18 -0.75 4.39 5.17 3kscA1 THR 33 HB 0.25 0.13 -0.04 -0.04 4.32 4.63 3kscA1 THR 33 HG23 -0.24 0.01 -0.22 -0.04 1.22 0.73 3kscA1 TRP 34 H 0.48 0.66 0.32 -0.55 7.97 8.89 3kscA1 TRP 34 HA -0.00 0.03 0.93 -0.75 4.62 4.82 3kscA1 TRP 34 HB2 -0.40 0.03 0.14 -0.04 3.23 2.96 3kscA1 TRP 34 HB3 -0.35 0.03 -0.06 -0.04 3.23 2.81 3kscA1 TRP 34 HD1 0.29 -0.01 -0.23 -0.04 7.22 7.23 3kscA1 TRP 34 HE1 0.19 0.41 -0.43 -0.04 10.20 10.33 3kscA1 TRP 34 HE3 -0.04 0.22 -0.38 -0.04 7.59 7.34 3kscA1 TRP 34 HZ2 0.30 0.22 -0.09 -0.04 7.44 7.83 3kscA1 TRP 34 HZ3 -0.03 -0.06 -0.39 -0.04 7.13 6.60 3kscA1 TRP 34 HH2 0.13 -0.00 -0.16 -0.04 7.19 7.12 3kscA1 ASN 35 H 0.09 0.13 0.15 -0.55 8.53 8.36 3kscA1 ASN 35 HA -0.73 0.18 0.50 -0.75 4.76 3.95 3kscA1 ASN 35 HB2 0.11 0.06 0.17 -0.04 2.88 3.17 3kscA1 ASN 35 HB3 0.09 -0.07 0.21 -0.04 2.79 2.98 3kscA1 ASN 35 HD21 0.21 0.09 0.02 -0.04 7.03 7.30 3kscA1 ASN 35 HD22 0.19 0.02 0.04 -0.04 7.74 7.95 3kscA1 PRO 36 HA -0.22 0.12 0.57 -0.51 4.44 4.40 3kscA1 PRO 36 HB2 -0.18 0.11 0.03 -0.04 2.28 2.19 3kscA1 PRO 36 HB3 -0.34 -0.00 0.18 -0.04 2.02 1.82 3kscA1 PRO 36 HG2 -0.31 0.05 0.11 -0.04 2.03 1.84 3kscA1 PRO 36 HG3 -0.34 0.05 0.12 -0.04 2.03 1.82 3kscA1 PRO 36 HD2 -1.64 0.01 0.30 -0.04 3.68 2.30 3kscA1 PRO 36 HD3 -0.57 0.35 0.34 -0.04 3.65 3.73 3kscA1 ASN 37 H -0.10 -0.00 -0.30 -0.55 8.53 7.59 3kscA1 ASN 37 HA 0.03 0.19 0.55 -0.75 4.76 4.78 3kscA1 ASN 37 HB2 0.08 -0.06 0.02 -0.04 2.88 2.88 3kscA1 ASN 37 HB3 0.09 -0.00 0.05 -0.04 2.79 2.89 3kscA1 ASN 37 HD21 0.17 0.39 0.12 -0.04 7.03 7.67 3kscA1 ASN 37 HD22 0.19 -0.07 0.05 -0.04 7.74 7.87 3kscA1 ASN 38 H 0.10 0.14 -0.22 -0.55 8.53 8.00 3kscA1 ASN 38 HA 0.09 0.04 0.53 -0.75 4.76 4.67 3kscA1 ASN 38 HB2 0.20 0.03 0.17 -0.04 2.88 3.23 3kscA1 ASN 38 HB3 0.37 0.07 0.12 -0.04 2.79 3.31 3kscA1 ASN 38 HD21 0.10 0.03 0.05 -0.04 7.03 7.17 3kscA1 ASN 38 HD22 0.17 0.04 0.08 -0.04 7.74 7.98 3kscA1 LYS 39 H 0.05 0.14 0.22 -0.55 8.42 8.28 3kscA1 LYS 39 HA 0.03 0.14 0.29 -0.75 4.32 4.01 3kscA1 LYS 39 HB2 0.03 0.02 0.19 -0.04 1.87 2.06 3kscA1 LYS 39 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 3kscA1 LYS 39 HG2 -0.00 0.11 0.08 -0.04 1.46 1.60 3kscA1 LYS 39 HG3 0.01 -0.02 0.11 -0.04 1.46 1.53 3kscA1 LYS 39 HD2 0.02 -0.04 0.04 -0.04 1.69 1.66 3kscA1 LYS 39 HD3 0.01 -0.06 -0.00 -0.04 1.68 1.59 3kscA1 LYS 39 HE2 0.01 0.20 -0.12 -0.04 2.99 3.04 3kscA1 LYS 39 HE3 0.01 -0.10 -0.02 -0.04 2.99 2.85 3kscA1 GLN 40 H -0.03 0.03 -0.28 -0.55 8.47 7.65 3kscA1 GLN 40 HA -0.13 0.12 0.45 -0.75 4.36 4.05 3kscA1 GLN 40 HB2 -0.27 -0.03 0.08 -0.04 2.15 1.89 3kscA1 GLN 40 HB3 -0.40 0.00 0.00 -0.04 2.02 1.58 3kscA1 GLN 40 HG2 -0.14 0.07 0.09 -0.04 2.40 2.39 3kscA1 GLN 40 HG3 -0.07 -0.01 0.09 -0.04 2.39 2.36 3kscA1 GLN 40 HE21 -0.16 0.39 0.26 -0.04 6.97 7.43 3kscA1 GLN 40 HE22 -0.25 -0.09 0.15 -0.04 7.69 7.46 3kscA1 PHE 41 H 0.03 0.21 -0.17 -0.55 8.34 7.85 3kscA1 PHE 41 HA -0.06 -0.01 0.46 -0.75 4.62 4.26 3kscA1 PHE 41 HB2 -0.04 0.13 0.11 -0.04 3.15 3.32 3kscA1 PHE 41 HB3 -0.07 0.35 0.13 -0.04 3.06 3.43 3kscA1 PHE 41 HD2 -0.04 0.05 -0.07 -0.04 7.28 7.19 3kscA1 PHE 41 HE2 -0.02 -0.02 -0.13 -0.04 7.38 7.17 3kscA1 PHE 41 HZ -0.43 -0.00 -0.13 -0.04 7.32 6.72 3kscA1 ARG 42 H 0.08 0.42 -0.16 -0.55 8.46 8.25 3kscA1 ARG 42 HA 0.03 0.09 0.46 -0.75 4.34 4.16 3kscA1 ARG 42 HB2 0.03 -0.02 0.06 -0.04 1.90 1.92 3kscA1 ARG 42 HB3 0.01 -0.06 -0.02 -0.04 1.80 1.70 3kscA1 ARG 42 HG2 0.02 0.01 0.05 -0.04 1.67 1.71 3kscA1 ARG 42 HG3 0.05 0.19 -0.01 -0.04 1.67 1.86 3kscA1 ARG 42 HD2 0.02 -0.08 -0.00 -0.04 3.22 3.12 3kscA1 ARG 42 HD3 0.03 -0.05 0.04 -0.04 3.22 3.20 3kscA1 CYS 43 H -0.02 0.56 -0.22 -0.55 8.50 8.28 3kscA1 CYS 43 HA -0.02 -0.04 0.29 -0.75 4.58 4.06 3kscA1 CYS 43 HB2 -0.05 0.23 0.01 -0.04 2.97 3.12 3kscA1 CYS 43 HB3 -0.09 0.08 0.15 -0.04 2.97 3.07 3kscA1 ALA 44 H -0.06 0.43 -0.20 -0.55 8.40 8.03 3kscA1 ALA 44 HA -0.05 -0.05 0.38 -0.75 4.34 3.86 3kscA1 ALA 44 HB3 -0.04 -0.03 0.02 -0.04 1.41 1.32 3kscA1 GLY 45 H 0.01 0.32 -0.55 -0.55 8.43 7.66 3kscA1 GLY 45 HA2 -0.00 0.08 0.30 -0.51 4.01 3.87 3kscA1 GLY 45 HA3 -0.01 0.01 0.50 -0.51 4.01 4.01 3kscA1 VAL 46 H 0.06 0.40 0.03 -0.55 8.24 8.17 3kscA1 VAL 46 HA -0.05 0.11 1.08 -0.75 4.13 4.52 3kscA1 VAL 46 HB -0.06 0.02 0.00 -0.04 2.12 2.04 3kscA1 VAL 46 HG13 -0.00 0.03 -0.37 -0.04 0.97 0.58 3kscA1 VAL 46 HG23 0.13 -0.04 -0.26 -0.04 0.95 0.74 3kscA1 ALA 47 H -0.15 0.46 0.37 -0.55 8.40 8.53 3kscA1 ALA 47 HA -0.38 0.16 0.76 -0.75 4.34 4.13 3kscA1 ALA 47 HB3 -0.42 0.01 0.08 -0.04 1.41 1.04 3kscA1 LEU 48 H -0.34 0.26 0.15 -0.55 8.37 7.90 3kscA1 LEU 48 HA -0.21 0.36 1.11 -0.75 4.35 4.86 3kscA1 LEU 48 HB2 -0.51 -0.05 -0.12 -0.04 1.64 0.93 3kscA1 LEU 48 HB3 -0.60 -0.06 -0.04 -0.04 1.64 0.90 3kscA1 LEU 48 HG -0.27 -0.03 -0.14 -0.04 1.64 1.15 3kscA1 LEU 48 HD13 -1.34 -0.01 -0.18 -0.04 0.93 -0.65 3kscA1 LEU 48 HD23 -0.43 0.02 -0.02 -0.04 0.89 0.43 3kscA1 SER 49 H -0.01 0.59 0.37 -0.55 8.46 8.87 3kscA1 SER 49 HA 0.46 0.18 0.78 -0.75 4.49 5.16 3kscA1 SER 49 HB2 0.04 0.07 0.13 -0.04 3.95 4.15 3kscA1 SER 49 HB3 0.20 -0.02 -0.15 -0.04 3.93 3.93 3kscA1 ARG 50 H 0.14 0.61 0.36 -0.55 8.46 9.02 3kscA1 ARG 50 HA 0.10 0.26 1.12 -0.75 4.34 5.06 3kscA1 ARG 50 HB2 0.42 0.01 -0.17 -0.04 1.90 2.12 3kscA1 ARG 50 HB3 0.16 -0.06 0.12 -0.04 1.80 1.98 3kscA1 ARG 50 HG2 0.12 -0.02 -0.26 -0.04 1.67 1.46 3kscA1 ARG 50 HG3 0.13 0.02 -0.14 -0.04 1.67 1.64 3kscA1 ARG 50 HD2 0.26 -0.01 -0.10 -0.04 3.22 3.33 3kscA1 ARG 50 HD3 0.38 0.01 -0.10 -0.04 3.22 3.48 3kscA1 ALA 51 H 0.05 0.82 0.40 -0.55 8.40 9.12 3kscA1 ALA 51 HA 0.02 0.27 1.20 -0.75 4.34 5.08 3kscA1 ALA 51 HB3 0.05 -0.02 0.02 -0.04 1.41 1.42 3kscA1 THR 52 H 0.02 0.76 0.41 -0.55 8.28 8.92 3kscA1 THR 52 HA 0.05 0.51 1.20 -0.75 4.39 5.40 3kscA1 THR 52 HB 0.02 -0.11 0.15 -0.04 4.32 4.35 3kscA1 THR 52 HG23 0.04 0.00 -0.21 -0.04 1.22 1.01 3kscA1 LEU 53 H 0.06 0.60 0.25 -0.55 8.37 8.74 3kscA1 LEU 53 HA 0.05 0.15 1.01 -0.75 4.35 4.81 3kscA1 LEU 53 HB2 0.09 -0.05 0.12 -0.04 1.64 1.76 3kscA1 LEU 53 HB3 0.09 0.05 -0.05 -0.04 1.64 1.69 3kscA1 LEU 53 HG 0.11 -0.03 -0.11 -0.04 1.64 1.57 3kscA1 LEU 53 HD13 0.16 -0.02 -0.25 -0.04 0.93 0.79 3kscA1 LEU 53 HD23 0.08 -0.03 -0.41 -0.04 0.89 0.49 3kscA1 GLN 54 H 0.03 0.51 0.27 -0.55 8.47 8.74 3kscA1 GLN 54 HA 0.03 -0.03 0.49 -0.75 4.36 4.10 3kscA1 GLN 54 HB2 0.03 0.25 0.05 -0.04 2.15 2.44 3kscA1 GLN 54 HB3 0.02 0.03 0.06 -0.04 2.02 2.09 3kscA1 GLN 54 HG2 0.02 -0.04 -0.09 -0.04 2.40 2.24 3kscA1 GLN 54 HG3 0.01 0.02 -0.04 -0.04 2.39 2.34 3kscA1 GLN 54 HE21 0.02 -0.01 -0.04 -0.04 6.97 6.90 3kscA1 GLN 54 HE22 0.02 -0.01 -0.10 -0.04 7.69 7.55 3kscA1 ARG 55 H 0.02 0.06 0.09 -0.55 8.46 8.07 3kscA1 ARG 55 HA -0.01 0.20 0.47 -0.75 4.34 4.24 3kscA1 ARG 55 HB2 0.01 0.08 0.14 -0.04 1.90 2.08 3kscA1 ARG 55 HB3 0.01 -0.07 0.11 -0.04 1.80 1.82 3kscA1 ARG 55 HG2 0.02 0.01 -0.28 -0.04 1.67 1.37 3kscA1 ARG 55 HG3 -0.00 0.05 -0.15 -0.04 1.67 1.53 3kscA1 ARG 55 HD2 0.00 -0.06 -0.01 -0.04 3.22 3.11 3kscA1 ARG 55 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 3kscA1 ASN 56 H -0.05 0.21 0.25 -0.55 8.53 8.39 3kscA1 ASN 56 HA 0.01 0.14 0.50 -0.75 4.76 4.65 3kscA1 ASN 56 HB2 0.06 0.07 -0.11 -0.04 2.88 2.86 3kscA1 ASN 56 HB3 0.13 0.07 0.35 -0.04 2.79 3.29 3kscA1 ASN 56 HD21 0.12 -0.03 -0.01 -0.04 7.03 7.07 3kscA1 ASN 56 HD22 0.20 -0.06 0.03 -0.04 7.74 7.87 3kscA1 ALA 57 H 0.03 0.21 0.11 -0.55 8.40 8.20 3kscA1 ALA 57 HA 0.14 0.29 1.07 -0.75 4.34 5.08 3kscA1 ALA 57 HB3 0.07 -0.03 -0.09 -0.04 1.41 1.32 3kscA1 LEU 58 H 0.14 0.60 0.34 -0.55 8.37 8.90 3kscA1 LEU 58 HA 0.33 0.25 1.04 -0.75 4.35 5.21 3kscA1 LEU 58 HB2 0.11 0.02 -0.03 -0.04 1.64 1.70 3kscA1 LEU 58 HB3 0.09 -0.06 0.06 -0.04 1.64 1.70 3kscA1 LEU 58 HG -0.04 -0.03 -0.14 -0.04 1.64 1.39 3kscA1 LEU 58 HD13 -0.09 -0.01 -0.12 -0.04 0.93 0.67 3kscA1 LEU 58 HD23 0.18 0.04 -0.30 -0.04 0.89 0.78 3kscA1 ARG 59 H 0.26 0.92 0.31 -0.55 8.46 9.40 3kscA1 ARG 59 HA 0.17 0.11 0.79 -0.75 4.34 4.66 3kscA1 ARG 59 HB2 0.17 -0.03 0.04 -0.04 1.90 2.05 3kscA1 ARG 59 HB3 0.19 -0.24 0.32 -0.04 1.80 2.03 3kscA1 ARG 59 HG2 0.29 -0.05 -0.09 -0.04 1.67 1.78 3kscA1 ARG 59 HG3 0.38 0.16 -0.15 -0.04 1.67 2.02 3kscA1 ARG 59 HD2 0.20 0.11 -0.12 -0.04 3.22 3.37 3kscA1 ARG 59 HD3 0.14 -0.06 -0.11 -0.04 3.22 3.15 3kscA1 ARG 60 H 0.19 0.47 0.15 -0.55 8.46 8.71 3kscA1 ARG 60 HA 0.17 -0.01 0.21 -0.75 4.34 3.95 3kscA1 ARG 60 HB2 0.25 0.07 0.11 -0.04 1.90 2.29 3kscA1 ARG 60 HB3 0.21 -0.02 -0.01 -0.04 1.80 1.94 3kscA1 ARG 60 HG2 0.07 -0.05 -0.04 -0.04 1.67 1.61 3kscA1 ARG 60 HG3 0.10 0.10 0.01 -0.04 1.67 1.85 3kscA1 ARG 60 HD2 0.10 -0.05 -0.09 -0.04 3.22 3.14 3kscA1 ARG 60 HD3 0.05 -0.05 -0.07 -0.04 3.22 3.10 3kscA1 PRO 61 HA 0.27 0.35 0.37 -0.51 4.44 4.91 3kscA1 PRO 61 HB2 0.19 -0.08 0.05 -0.04 2.28 2.40 3kscA1 PRO 61 HB3 0.21 0.03 -0.02 -0.04 2.02 2.20 3kscA1 PRO 61 HG2 0.02 0.02 0.02 -0.04 2.03 2.04 3kscA1 PRO 61 HG3 -0.05 0.05 0.00 -0.04 2.03 1.99 3kscA1 PRO 61 HD2 0.12 0.04 0.12 -0.04 3.68 3.92 3kscA1 PRO 61 HD3 0.05 0.09 0.15 -0.04 3.65 3.90 3kscA1 TYR 62 H -0.03 0.47 0.46 -0.55 8.29 8.64 3kscA1 TYR 62 HA -0.02 0.11 0.73 -0.75 4.56 4.62 3kscA1 TYR 62 HB2 -0.70 -0.03 -0.04 -0.04 3.06 2.25 3kscA1 TYR 62 HB3 -0.59 0.05 -0.09 -0.04 2.98 2.30 3kscA1 TYR 62 HD2 0.02 0.15 -0.19 -0.04 7.15 7.08 3kscA1 TYR 62 HE2 0.16 -0.03 -0.18 -0.04 6.85 6.76 3kscA1 TYR 63 H -0.12 0.53 0.35 -0.55 8.29 8.50 3kscA1 TYR 63 HA -0.08 0.30 0.68 -0.75 4.56 4.70 3kscA1 TYR 63 HB2 -0.04 -0.04 -0.26 -0.04 3.06 2.68 3kscA1 TYR 63 HB3 -0.04 0.01 -0.43 -0.04 2.98 2.48 3kscA1 TYR 63 HD2 -0.09 -0.02 -0.23 -0.04 7.15 6.77 3kscA1 TYR 63 HE2 -0.47 -0.02 -0.12 -0.04 6.85 6.20 3kscA1 SER 64 H 0.19 0.28 0.19 -0.55 8.46 8.58 3kscA1 SER 64 HA 0.31 0.19 0.93 -0.75 4.49 5.17 3kscA1 SER 64 HB2 0.24 -0.04 -0.12 -0.04 3.95 3.99 3kscA1 SER 64 HB3 0.13 0.15 0.03 -0.04 3.93 4.20 3kscA1 ASN 65 H 0.22 0.21 0.16 -0.55 8.53 8.58 3kscA1 ASN 65 HA 0.10 0.14 0.55 -0.75 4.76 4.80 3kscA1 ASN 65 HB2 0.10 -0.02 0.21 -0.04 2.88 3.14 3kscA1 ASN 65 HB3 0.23 -0.02 0.06 -0.04 2.79 3.02 3kscA1 ASN 65 HD21 0.05 0.21 -0.00 -0.04 7.03 7.25 3kscA1 ASN 65 HD22 0.07 -0.13 0.04 -0.04 7.74 7.69 3kscA1 ALA 66 H 0.08 0.13 -0.50 -0.55 8.40 7.56 3kscA1 ALA 66 HA 0.03 0.18 0.60 -0.75 4.34 4.40 3kscA1 ALA 66 HB3 0.00 0.06 -0.25 -0.04 1.41 1.19 3kscA1 PRO 67 HA 0.01 0.20 0.43 -0.51 4.44 4.57 3kscA1 PRO 67 HB2 0.01 0.00 -0.04 -0.04 2.28 2.21 3kscA1 PRO 67 HB3 0.03 -0.01 0.08 -0.04 2.02 2.08 3kscA1 PRO 67 HG2 0.03 0.20 0.16 -0.04 2.03 2.38 3kscA1 PRO 67 HG3 0.05 -0.02 0.11 -0.04 2.03 2.13 3kscA1 PRO 67 HD2 0.01 0.24 0.26 -0.04 3.68 4.14 3kscA1 PRO 67 HD3 0.03 0.10 0.20 -0.04 3.65 3.93 3kscA1 GLN 68 H -0.06 0.76 0.34 -0.55 8.47 8.97 3kscA1 GLN 68 HA -0.07 0.36 1.05 -0.75 4.36 4.95 3kscA1 GLN 68 HB2 -0.17 -0.01 0.09 -0.04 2.15 2.02 3kscA1 GLN 68 HB3 -0.13 -0.05 -0.15 -0.04 2.02 1.65 3kscA1 GLN 68 HG2 -0.00 -0.05 -0.19 -0.04 2.40 2.11 3kscA1 GLN 68 HG3 -0.01 0.08 -0.36 -0.04 2.39 2.07 3kscA1 GLN 68 HE21 -0.02 0.01 -0.10 -0.04 6.97 6.81 3kscA1 GLN 68 HE22 -0.03 0.11 -0.07 -0.04 7.69 7.66 3kscA1 GLU 69 H -0.11 0.59 0.28 -0.55 8.60 8.81 3kscA1 GLU 69 HA -0.03 0.26 0.87 -0.75 4.29 4.64 3kscA1 GLU 69 HB2 0.03 0.01 0.01 -0.04 2.09 2.10 3kscA1 GLU 69 HB3 0.14 -0.07 0.07 -0.04 1.99 2.10 3kscA1 GLU 69 HG2 0.12 0.01 -0.13 -0.04 2.34 2.30 3kscA1 GLU 69 HG3 0.06 0.01 -0.11 -0.04 2.34 2.26 3kscA1 ILE 70 H -0.07 0.67 0.23 -0.55 8.25 8.54 3kscA1 ILE 70 HA -0.01 0.27 1.13 -0.75 4.18 4.81 3kscA1 ILE 70 HB -0.21 -0.02 0.01 -0.04 1.89 1.62 3kscA1 ILE 70 HG12 -0.11 -0.02 -0.25 -0.04 1.49 1.07 3kscA1 ILE 70 HG13 -0.22 -0.02 -0.41 -0.04 1.21 0.52 3kscA1 ILE 70 HG23 -0.09 -0.02 -0.38 -0.04 0.93 0.40 3kscA1 ILE 70 HD13 -0.36 0.00 -0.21 -0.04 0.88 0.27 3kscA1 PHE 71 H 0.26 0.81 0.35 -0.55 8.34 9.20 3kscA1 PHE 71 HA 0.01 0.38 1.14 -0.75 4.62 5.40 3kscA1 PHE 71 HB2 0.13 -0.00 -0.05 -0.04 3.15 3.19 3kscA1 PHE 71 HB3 0.18 -0.04 0.13 -0.04 3.06 3.30 3kscA1 PHE 71 HD2 0.04 -0.03 -0.20 -0.04 7.28 7.05 3kscA1 PHE 71 HE2 -0.03 0.02 -0.17 -0.04 7.38 7.16 3kscA1 PHE 71 HZ -0.17 -0.01 -0.08 -0.04 7.32 7.02 3kscA1 ILE 72 H -0.62 0.61 0.17 -0.55 8.25 7.86 3kscA1 ILE 72 HA -0.21 0.17 0.79 -0.75 4.18 4.18 3kscA1 ILE 72 HB -0.27 -0.18 0.18 -0.04 1.89 1.58 3kscA1 ILE 72 HG12 -0.26 0.12 -0.10 -0.04 1.49 1.21 3kscA1 ILE 72 HG13 -0.16 -0.04 -0.23 -0.04 1.21 0.74 3kscA1 ILE 72 HG23 0.02 -0.01 -0.40 -0.04 0.93 0.50 3kscA1 ILE 72 HD13 -0.43 0.00 -0.37 -0.04 0.88 0.05 3kscA1 GLN 73 H -0.03 0.65 0.41 -0.55 8.47 8.95 3kscA1 GLN 73 HA 0.16 0.03 0.41 -0.75 4.36 4.20 3kscA1 GLN 73 HB2 0.32 -0.02 0.04 -0.04 2.15 2.45 3kscA1 GLN 73 HB3 0.14 0.06 0.11 -0.04 2.02 2.30 3kscA1 GLN 73 HG2 0.16 -0.01 -0.14 -0.04 2.40 2.37 3kscA1 GLN 73 HG3 0.28 -0.03 0.06 -0.04 2.39 2.65 3kscA1 GLN 73 HE21 0.23 -0.00 0.01 -0.04 6.97 7.17 3kscA1 GLN 73 HE22 0.16 -0.01 0.00 -0.04 7.69 7.80 3kscA1 GLN 74 H -0.00 0.32 0.02 -0.55 8.47 8.26 3kscA1 GLN 74 HA 0.02 0.04 0.66 -0.75 4.36 4.33 3kscA1 GLN 74 HB2 0.06 0.13 -0.14 -0.04 2.15 2.16 3kscA1 GLN 74 HB3 0.06 -0.07 -0.04 -0.04 2.02 1.93 3kscA1 GLN 74 HG2 0.04 0.16 -0.29 -0.04 2.40 2.28 3kscA1 GLN 74 HG3 0.04 -0.07 0.02 -0.04 2.39 2.34 3kscA1 GLN 74 HE21 0.04 -0.09 -0.08 -0.04 6.97 6.81 3kscA1 GLN 74 HE22 0.04 0.75 -0.06 -0.04 7.69 8.38 3kscA1 GLY 75 H 0.02 0.09 0.13 -0.55 8.43 8.12 3kscA1 GLY 75 HA2 0.03 0.01 0.26 -0.51 4.01 3.80 3kscA1 GLY 75 HA3 0.09 0.25 0.62 -0.51 4.01 4.46 3kscA1 ASN 76 H -0.03 0.30 0.19 -0.55 8.53 8.46 3kscA1 ASN 76 HA -0.29 0.19 0.66 -0.75 4.76 4.56 3kscA1 ASN 76 HB2 -0.18 -0.06 0.02 -0.04 2.88 2.62 3kscA1 ASN 76 HB3 -0.30 0.14 0.21 -0.04 2.79 2.80 3kscA1 ASN 76 HD21 -0.06 -0.03 0.05 -0.04 7.03 6.95 3kscA1 ASN 76 HD22 -0.12 0.15 0.14 -0.04 7.74 7.86 3kscA1 GLY 77 H -1.23 0.50 0.28 -0.55 8.43 7.44 3kscA1 GLY 77 HA2 -0.44 -0.08 0.40 -0.51 4.01 3.39 3kscA1 GLY 77 HA3 -0.51 0.26 0.77 -0.51 4.01 4.02 3kscA1 TYR 78 H 0.18 0.67 0.44 -0.55 8.29 9.03 3kscA1 TYR 78 HA -0.05 0.32 1.12 -0.75 4.56 5.20 3kscA1 TYR 78 HB2 0.33 -0.08 0.07 -0.04 3.06 3.34 3kscA1 TYR 78 HB3 0.08 0.09 0.00 -0.04 2.98 3.11 3kscA1 TYR 78 HD2 0.06 0.03 -0.17 -0.04 7.15 7.03 3kscA1 TYR 78 HE2 0.02 -0.00 -0.09 -0.04 6.85 6.74 3kscA1 PHE 79 H -0.24 0.69 0.36 -0.55 8.34 8.60 3kscA1 PHE 79 HA -0.83 0.26 0.75 -0.75 4.62 4.05 3kscA1 PHE 79 HB2 -0.47 0.12 0.14 -0.04 3.15 2.89 3kscA1 PHE 79 HB3 0.06 -0.09 -0.16 -0.04 3.06 2.82 3kscA1 PHE 79 HD2 0.14 -0.01 -0.37 -0.04 7.28 7.00 3kscA1 PHE 79 HE2 0.09 0.05 -0.25 -0.04 7.38 7.23 3kscA1 PHE 79 HZ 0.05 -0.04 -0.18 -0.04 7.32 7.12 3kscA1 GLY 80 H -1.68 0.43 0.34 -0.55 8.43 6.97 3kscA1 GLY 80 HA2 -0.44 0.25 0.92 -0.51 4.01 4.23 3kscA1 GLY 80 HA3 -0.78 0.01 0.30 -0.51 4.01 3.04 3kscA1 MET 81 H 0.03 0.34 0.20 -0.55 8.47 8.48 3kscA1 MET 81 HA 0.01 0.46 0.92 -0.75 4.52 5.16 3kscA1 MET 81 HB2 0.10 -0.03 0.06 -0.04 2.15 2.25 3kscA1 MET 81 HB3 -0.40 0.04 -0.01 -0.04 2.03 1.62 3kscA1 MET 81 HG2 0.33 0.08 -0.07 -0.04 2.63 2.93 3kscA1 MET 81 HG3 0.43 -0.11 -0.26 -0.04 2.56 2.58 3kscA1 MET 81 HE3 0.01 -0.04 -0.19 -0.04 2.10 1.84 3kscA1 VAL 82 H -0.09 0.52 0.14 -0.55 8.24 8.26 3kscA1 VAL 82 HA 0.06 0.14 0.92 -0.75 4.13 4.49 3kscA1 VAL 82 HB -0.00 -0.05 0.19 -0.04 2.12 2.21 3kscA1 VAL 82 HG13 0.04 -0.00 -0.17 -0.04 0.97 0.80 3kscA1 VAL 82 HG23 0.15 0.01 -0.16 -0.04 0.95 0.91 3kscA1 PHE 83 H 0.19 0.22 0.03 -0.55 8.34 8.22 3kscA1 PHE 83 HA -0.01 0.22 0.82 -0.75 4.62 4.90 3kscA1 PHE 83 HB2 -0.01 -0.03 0.10 -0.04 3.15 3.18 3kscA1 PHE 83 HB3 -0.03 0.05 -0.07 -0.04 3.06 2.97 3kscA1 PHE 83 HD2 -0.03 0.03 -0.03 -0.04 7.28 7.21 3kscA1 PHE 83 HE2 -0.03 -0.01 -0.03 -0.04 7.38 7.27 3kscA1 PHE 83 HZ -0.04 0.03 -0.00 -0.04 7.32 7.27 3kscA1 PRO 84 HA 0.04 -0.06 0.38 -0.51 4.44 4.29 3kscA1 PRO 84 HB2 0.03 0.03 0.07 -0.04 2.28 2.36 3kscA1 PRO 84 HB3 0.00 0.00 0.05 -0.04 2.02 2.03 3kscA1 PRO 84 HG2 -0.02 0.05 0.06 -0.04 2.03 2.09 3kscA1 PRO 84 HG3 -0.03 0.02 0.05 -0.04 2.03 2.03 3kscA1 PRO 84 HD2 0.07 0.09 0.19 -0.04 3.68 3.98 3kscA1 PRO 84 HD3 -0.04 0.43 0.27 -0.04 3.65 4.27 3kscA1 GLY 85 H 0.04 0.07 0.19 -0.55 8.43 8.18 3kscA1 GLY 85 HA2 0.02 -0.03 0.28 -0.51 4.01 3.77 3kscA1 GLY 85 HA3 0.02 0.10 0.52 -0.51 4.01 4.14 3kscA1 CYS 86 H 0.05 0.16 0.07 -0.55 8.50 8.24 3kscA1 CYS 86 HA 0.01 0.21 1.00 -0.75 4.58 5.05 3kscA1 CYS 86 HB2 0.09 0.00 0.06 -0.04 2.97 3.08 3kscA1 CYS 86 HB3 0.02 0.07 -0.06 -0.04 2.97 2.96 3kscA1 PRO 87 HA 0.00 -0.02 0.47 -0.51 4.44 4.38 3kscA1 PRO 87 HB2 -0.01 0.05 0.08 -0.04 2.28 2.36 3kscA1 PRO 87 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 3kscA1 PRO 87 HG2 -0.01 0.02 0.15 -0.04 2.03 2.14 3kscA1 PRO 87 HG3 -0.01 0.03 0.10 -0.04 2.03 2.11 3kscA1 PRO 87 HD2 -0.01 0.07 0.26 -0.04 3.68 3.96 3kscA1 PRO 87 HD3 -0.00 0.24 0.25 -0.04 3.65 4.10 3kscA1 GLU 88 H -0.01 0.02 0.13 -0.55 8.60 8.20 3kscA1 GLU 88 HA -0.01 0.20 0.50 -0.75 4.29 4.23 3kscA1 GLU 88 HB2 -0.03 -0.04 0.03 -0.04 2.09 2.01 3kscA1 GLU 88 HB3 -0.04 -0.02 0.12 -0.04 1.99 2.02 3kscA1 GLU 88 HG2 0.02 0.11 -0.21 -0.04 2.34 2.23 3kscA1 GLU 88 HG3 0.01 -0.05 -0.00 -0.04 2.34 2.25 3kscA1 THR 89 H -0.16 0.60 0.28 -0.55 8.28 8.46 3kscA1 THR 89 HA -0.08 0.19 0.58 -0.75 4.39 4.33 3kscA1 THR 89 HB -0.09 0.04 0.10 -0.04 4.32 4.33 3kscA1 THR 89 HG23 -0.05 0.01 -0.19 -0.04 1.22 0.95 3kscA1 ARG 105 HA 0.00 -0.03 0.22 -0.75 4.34 3.77 3kscA1 ARG 105 HB2 0.00 -0.02 0.10 -0.04 1.90 1.94 3kscA1 ARG 105 HB3 -0.00 -0.02 0.12 -0.04 1.80 1.86 3kscA1 ARG 105 HG2 -0.00 -0.03 0.05 -0.04 1.67 1.65 3kscA1 ARG 105 HG3 -0.00 0.01 0.13 -0.04 1.67 1.77 3kscA1 ARG 105 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 3kscA1 ARG 105 HD3 -0.00 0.04 -0.21 -0.04 3.22 3.01 3kscA1 ASP 106 H 0.01 0.11 -0.13 -0.55 8.40 7.84 3kscA1 ASP 106 HA 0.02 0.20 0.48 -0.75 4.63 4.58 3kscA1 ASP 106 HB2 0.02 -0.07 0.06 -0.04 2.71 2.68 3kscA1 ASP 106 HB3 0.05 0.02 0.08 -0.04 2.70 2.80 3kscA1 ARG 107 H 0.02 0.22 0.40 -0.55 8.46 8.56 3kscA1 ARG 107 HA -0.07 0.37 1.21 -0.75 4.34 5.10 3kscA1 ARG 107 HB2 0.00 0.01 -0.41 -0.04 1.90 1.46 3kscA1 ARG 107 HB3 -0.01 -0.05 -0.20 -0.04 1.80 1.51 3kscA1 ARG 107 HG2 -0.02 -0.06 -0.10 -0.04 1.67 1.44 3kscA1 ARG 107 HG3 -0.05 -0.02 -0.01 -0.04 1.67 1.54 3kscA1 ARG 107 HD2 -0.02 -0.04 -0.05 -0.04 3.22 3.07 3kscA1 ARG 107 HD3 -0.02 0.01 0.32 -0.04 3.22 3.49 3kscA1 HIS 108 H -0.21 0.37 0.33 -0.55 8.41 8.35 3kscA1 HIS 108 HA 0.04 0.01 0.32 -0.75 4.63 4.24 3kscA1 HIS 108 HB2 0.06 -0.12 0.16 -0.04 3.26 3.32 3kscA1 HIS 108 HB3 0.01 0.18 0.04 -0.04 3.20 3.39 3kscA1 HIS 108 HD2 -0.00 0.05 -0.32 -0.04 6.97 6.65 3kscA1 HIS 108 HE1 0.04 -0.03 -0.01 -0.04 7.75 7.70 3kscA1 GLN 109 H 0.24 0.09 0.10 -0.55 8.47 8.36 3kscA1 GLN 109 HA 0.07 0.17 0.71 -0.75 4.36 4.55 3kscA1 GLN 109 HB2 0.18 -0.01 0.08 -0.04 2.15 2.37 3kscA1 GLN 109 HB3 0.15 0.03 0.17 -0.04 2.02 2.33 3kscA1 GLN 109 HG2 0.09 0.13 -0.10 -0.04 2.40 2.48 3kscA1 GLN 109 HG3 0.11 -0.08 -0.03 -0.04 2.39 2.35 3kscA1 GLN 109 HE21 0.15 0.24 0.12 -0.04 6.97 7.44 3kscA1 GLN 109 HE22 0.08 0.17 -0.02 -0.04 7.69 7.88 3kscA1 LYS 110 H 0.09 0.14 0.15 -0.55 8.42 8.25 3kscA1 LYS 110 HA 0.08 0.04 0.31 -0.75 4.32 4.01 3kscA1 LYS 110 HB2 0.02 0.02 0.11 -0.04 1.87 1.98 3kscA1 LYS 110 HB3 0.04 0.00 0.17 -0.04 1.79 1.96 3kscA1 LYS 110 HG2 -0.04 -0.07 -0.22 -0.04 1.46 1.09 3kscA1 LYS 110 HG3 -0.01 0.15 -0.28 -0.04 1.46 1.28 3kscA1 LYS 110 HD2 -0.01 -0.04 -0.04 -0.04 1.69 1.56 3kscA1 LYS 110 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 3kscA1 LYS 110 HE2 -0.00 0.03 0.03 -0.04 2.99 3.01 3kscA1 LYS 110 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 3kscA1 VAL 111 H 0.14 0.18 0.24 -0.55 8.24 8.25 3kscA1 VAL 111 HA -0.15 0.24 1.01 -0.75 4.13 4.48 3kscA1 VAL 111 HB 0.29 -0.00 0.06 -0.04 2.12 2.42 3kscA1 VAL 111 HG13 0.16 0.02 0.12 -0.04 0.97 1.23 3kscA1 VAL 111 HG23 0.15 -0.03 -0.17 -0.04 0.95 0.86 3kscA1 ASN 112 H -0.67 0.51 0.27 -0.55 8.53 8.09 3kscA1 ASN 112 HA -0.13 0.16 0.95 -0.75 4.76 4.99 3kscA1 ASN 112 HB2 -1.21 -0.02 -0.03 -0.04 2.88 1.59 3kscA1 ASN 112 HB3 -0.17 0.05 0.05 -0.04 2.79 2.68 3kscA1 ASN 112 HD21 -0.03 0.02 -0.03 -0.04 7.03 6.95 3kscA1 ASN 112 HD22 -0.03 -0.02 0.03 -0.04 7.74 7.67 3kscA1 ARG 113 H -0.10 0.12 0.18 -0.55 8.46 8.11 3kscA1 ARG 113 HA -0.37 0.30 1.12 -0.75 4.34 4.64 3kscA1 ARG 113 HB2 -0.15 -0.06 0.12 -0.04 1.90 1.77 3kscA1 ARG 113 HB3 -0.34 0.06 0.10 -0.04 1.80 1.58 3kscA1 ARG 113 HG2 -0.93 0.05 -0.02 -0.04 1.67 0.72 3kscA1 ARG 113 HG3 -0.15 -0.03 0.02 -0.04 1.67 1.47 3kscA1 ARG 113 HD2 -0.15 -0.03 -0.00 -0.04 3.22 2.99 3kscA1 ARG 113 HD3 -0.24 -0.02 0.01 -0.04 3.22 2.93 3kscA1 PHE 114 H -0.38 0.38 0.12 -0.55 8.34 7.92 3kscA1 PHE 114 HA 0.09 0.19 0.76 -0.75 4.62 4.91 3kscA1 PHE 114 HB2 -0.00 -0.01 -0.08 -0.04 3.15 3.02 3kscA1 PHE 114 HB3 0.26 0.05 -0.20 -0.04 3.06 3.13 3kscA1 PHE 114 HD2 0.12 0.05 -0.56 -0.04 7.28 6.85 3kscA1 PHE 114 HE2 0.03 0.09 -0.40 -0.04 7.38 7.07 3kscA1 PHE 114 HZ 0.02 0.05 -0.37 -0.04 7.32 6.97 3kscA1 ARG 115 H 0.16 0.22 0.08 -0.55 8.46 8.36 3kscA1 ARG 115 HA -0.03 0.14 0.95 -0.75 4.34 4.64 3kscA1 ARG 115 HB2 -0.00 -0.00 -0.09 -0.04 1.90 1.77 3kscA1 ARG 115 HB3 -0.03 0.03 0.01 -0.04 1.80 1.76 3kscA1 ARG 115 HG2 -0.09 0.06 -0.25 -0.04 1.67 1.35 3kscA1 ARG 115 HG3 -0.02 -0.04 -0.45 -0.04 1.67 1.12 3kscA1 ARG 115 HD2 -0.05 0.01 -0.09 -0.04 3.22 3.05 3kscA1 ARG 115 HD3 -0.02 0.01 -0.11 -0.04 3.22 3.06 3kscA1 GLU 116 H -0.00 0.14 0.13 -0.55 8.60 8.33 3kscA1 GLU 116 HA -0.07 0.04 0.35 -0.75 4.29 3.85 3kscA1 GLU 116 HB2 -0.01 -0.05 0.14 -0.04 2.09 2.13 3kscA1 GLU 116 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.95 3kscA1 GLU 116 HG2 -0.04 0.05 -0.17 -0.04 2.34 2.15 3kscA1 GLU 116 HG3 -0.04 0.04 -0.22 -0.04 2.34 2.07 3kscA1 GLY 117 H -0.39 0.77 0.30 -0.55 8.43 8.57 3kscA1 GLY 117 HA2 -0.45 0.07 0.31 -0.51 4.01 3.43 3kscA1 GLY 117 HA3 -0.14 -0.01 0.57 -0.51 4.01 3.91 3kscA1 ASP 118 H -0.21 0.35 0.02 -0.55 8.40 8.00 3kscA1 ASP 118 HA -0.04 0.09 0.65 -0.75 4.63 4.57 3kscA1 ASP 118 HB2 -0.03 0.11 0.12 -0.04 2.71 2.87 3kscA1 ASP 118 HB3 -0.04 0.02 -0.17 -0.04 2.70 2.46 3kscA1 ILE 119 H 0.01 0.68 0.35 -0.55 8.25 8.75 3kscA1 ILE 119 HA 0.09 0.34 0.93 -0.75 4.18 4.79 3kscA1 ILE 119 HB 0.06 0.03 0.16 -0.04 1.89 2.09 3kscA1 ILE 119 HG12 0.30 -0.00 -0.21 -0.04 1.49 1.54 3kscA1 ILE 119 HG13 0.09 -0.04 -0.10 -0.04 1.21 1.11 3kscA1 ILE 119 HG23 0.06 -0.02 -0.28 -0.04 0.93 0.65 3kscA1 ILE 119 HD13 0.21 0.02 -0.17 -0.04 0.88 0.91 3kscA1 ILE 120 H -0.06 0.68 0.25 -0.55 8.25 8.57 3kscA1 ILE 120 HA -0.13 0.27 1.05 -0.75 4.18 4.61 3kscA1 ILE 120 HB -0.33 -0.08 0.01 -0.04 1.89 1.45 3kscA1 ILE 120 HG12 -0.25 0.03 -0.25 -0.04 1.49 0.98 3kscA1 ILE 120 HG13 -0.22 -0.04 -0.33 -0.04 1.21 0.58 3kscA1 ILE 120 HG23 -0.61 0.03 -0.23 -0.04 0.93 0.09 3kscA1 ILE 120 HD13 -0.60 -0.01 -0.21 -0.04 0.88 0.01 3kscA1 ALA 121 H -0.08 0.66 0.26 -0.55 8.40 8.68 3kscA1 ALA 121 HA -0.08 0.21 0.97 -0.75 4.34 4.69 3kscA1 ALA 121 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.32 3kscA1 VAL 122 H -0.15 0.71 0.26 -0.55 8.24 8.51 3kscA1 VAL 122 HA -0.12 0.24 1.01 -0.75 4.13 4.50 3kscA1 VAL 122 HB -0.26 -0.12 0.19 -0.04 2.12 1.89 3kscA1 VAL 122 HG13 -0.22 0.04 -0.07 -0.04 0.97 0.68 3kscA1 VAL 122 HG23 -0.81 -0.00 -0.23 -0.04 0.95 -0.14 3kscA1 PRO 123 HA 0.05 0.01 0.45 -0.51 4.44 4.44 3kscA1 PRO 123 HB2 0.10 0.08 -0.07 -0.04 2.28 2.35 3kscA1 PRO 123 HB3 0.12 0.01 0.06 -0.04 2.02 2.16 3kscA1 PRO 123 HG2 0.27 0.05 0.02 -0.04 2.03 2.32 3kscA1 PRO 123 HG3 0.07 0.01 -0.03 -0.04 2.03 2.03 3kscA1 PRO 123 HD2 0.05 0.09 0.16 -0.04 3.68 3.94 3kscA1 PRO 123 HD3 0.06 0.37 -0.08 -0.04 3.65 3.95 3kscA1 THR 124 H 0.07 0.09 0.05 -0.55 8.28 7.94 3kscA1 THR 124 HA 0.04 0.12 0.06 -0.75 4.39 3.85 3kscA1 THR 124 HB 0.06 -0.01 0.02 -0.04 4.32 4.35 3kscA1 THR 124 HG23 0.05 0.03 -0.42 -0.04 1.22 0.84 3kscA1 GLY 125 H 0.06 0.48 0.28 -0.55 8.43 8.71 3kscA1 GLY 125 HA2 0.07 -0.04 0.30 -0.51 4.01 3.83 3kscA1 GLY 125 HA3 -0.05 0.05 0.35 -0.51 4.01 3.84 3kscA1 ILE 126 H -0.05 0.38 -0.44 -0.55 8.25 7.59 3kscA1 ILE 126 HA -0.18 0.11 0.62 -0.75 4.18 3.97 3kscA1 ILE 126 HB -0.17 0.08 0.03 -0.04 1.89 1.79 3kscA1 ILE 126 HG12 -0.08 0.10 -0.32 -0.04 1.49 1.15 3kscA1 ILE 126 HG13 -0.22 -0.07 -0.08 -0.04 1.21 0.79 3kscA1 ILE 126 HG23 -0.51 0.04 -0.20 -0.04 0.93 0.21 3kscA1 ILE 126 HD13 -0.31 -0.00 -0.07 -0.04 0.88 0.46 3kscA1 VAL 127 H -0.10 0.18 0.25 -0.55 8.24 8.01 3kscA1 VAL 127 HA 0.08 0.25 0.48 -0.75 4.13 4.19 3kscA1 VAL 127 HB 0.04 -0.04 0.15 -0.04 2.12 2.23 3kscA1 VAL 127 HG13 0.19 -0.03 -0.18 -0.04 0.97 0.91 3kscA1 VAL 127 HG23 0.12 0.01 -0.08 -0.04 0.95 0.96 3kscA1 PHE 128 H -0.00 0.36 0.41 -0.55 8.34 8.56 3kscA1 PHE 128 HA -0.09 0.44 1.02 -0.75 4.62 5.23 3kscA1 PHE 128 HB2 -0.19 0.06 -0.14 -0.04 3.15 2.83 3kscA1 PHE 128 HB3 -0.40 0.02 0.08 -0.04 3.06 2.72 3kscA1 PHE 128 HD2 -0.18 0.02 -0.15 -0.04 7.28 6.93 3kscA1 PHE 128 HE2 -0.27 -0.06 -0.20 -0.04 7.38 6.82 3kscA1 PHE 128 HZ -0.28 -0.07 -0.21 -0.04 7.32 6.71 3kscA1 TRP 129 H -0.92 0.42 0.37 -0.55 7.97 7.28 3kscA1 TRP 129 HA -0.22 0.31 0.71 -0.75 4.62 4.68 3kscA1 TRP 129 HB2 -0.02 0.05 -0.01 -0.04 3.23 3.21 3kscA1 TRP 129 HB3 -0.03 -0.03 -0.13 -0.04 3.23 3.00 3kscA1 TRP 129 HD1 -0.03 -0.01 -0.27 -0.04 7.22 6.88 3kscA1 TRP 129 HE1 -0.01 0.03 -0.19 -0.04 10.20 9.99 3kscA1 TRP 129 HE3 0.05 0.05 -0.55 -0.04 7.59 7.09 3kscA1 TRP 129 HZ2 -0.07 0.09 -0.15 -0.04 7.44 7.26 3kscA1 TRP 129 HZ3 0.10 -0.05 -0.29 -0.04 7.13 6.86 3kscA1 TRP 129 HH2 -0.06 0.03 -0.19 -0.04 7.19 6.92 3kscA1 MET 130 H 0.24 0.45 0.26 -0.55 8.47 8.87 3kscA1 MET 130 HA 0.07 0.33 1.13 -0.75 4.52 5.30 3kscA1 MET 130 HB2 0.09 -0.05 0.03 -0.04 2.15 2.18 3kscA1 MET 130 HB3 0.18 -0.01 -0.13 -0.04 2.03 2.04 3kscA1 MET 130 HG2 -0.05 0.08 -0.06 -0.04 2.63 2.56 3kscA1 MET 130 HG3 -0.39 -0.01 -0.32 -0.04 2.56 1.80 3kscA1 MET 130 HE3 0.15 -0.01 -0.17 -0.04 2.10 2.03 3kscA1 TYR 131 H 0.49 0.80 0.35 -0.55 8.29 9.38 3kscA1 TYR 131 HA 0.25 0.35 1.11 -0.75 4.56 5.51 3kscA1 TYR 131 HB2 0.37 0.03 -0.15 -0.04 3.06 3.27 3kscA1 TYR 131 HB3 0.44 -0.06 0.04 -0.04 2.98 3.36 3kscA1 TYR 131 HD2 0.15 0.07 -0.19 -0.04 7.15 7.14 3kscA1 TYR 131 HE2 0.05 0.03 -0.18 -0.04 6.85 6.70 3kscA1 ASN 132 H -0.06 0.67 0.26 -0.55 8.53 8.86 3kscA1 ASN 132 HA -0.14 0.16 1.07 -0.75 4.76 5.10 3kscA1 ASN 132 HB2 0.06 -0.02 0.09 -0.04 2.88 2.96 3kscA1 ASN 132 HB3 -0.04 0.03 0.28 -0.04 2.79 3.01 3kscA1 ASN 132 HD21 0.01 0.32 -0.16 -0.04 7.03 7.15 3kscA1 ASN 132 HD22 0.02 0.27 -0.27 -0.04 7.74 7.73 3kscA1 ASP 133 H -0.28 0.22 0.12 -0.55 8.40 7.90 3kscA1 ASP 133 HA -0.33 0.17 0.85 -0.75 4.63 4.56 3kscA1 ASP 133 HB2 0.11 0.02 0.21 -0.04 2.71 3.00 3kscA1 ASP 133 HB3 0.04 0.00 0.03 -0.04 2.70 2.73 3kscA1 GLN 134 H -0.12 0.17 -0.27 -0.55 8.47 7.69 3kscA1 GLN 134 HA -0.03 0.23 0.86 -0.75 4.36 4.66 3kscA1 GLN 134 HB2 -0.06 0.08 0.04 -0.04 2.15 2.16 3kscA1 GLN 134 HB3 -0.04 -0.14 0.17 -0.04 2.02 1.97 3kscA1 GLN 134 HG2 -0.04 0.16 -0.14 -0.04 2.40 2.33 3kscA1 GLN 134 HG3 -0.10 -0.08 -0.31 -0.04 2.39 1.86 3kscA1 GLN 134 HE21 -0.11 0.00 -0.03 -0.04 6.97 6.79 3kscA1 GLN 134 HE22 -0.11 0.03 -0.08 -0.04 7.69 7.48 3kscA1 ASP 135 H -0.02 0.11 0.16 -0.55 8.40 8.11 3kscA1 ASP 135 HA -0.00 0.13 0.35 -0.75 4.63 4.35 3kscA1 ASP 135 HB2 -0.00 -0.02 0.09 -0.04 2.71 2.74 3kscA1 ASP 135 HB3 0.00 0.03 0.07 -0.04 2.70 2.76 3kscA1 THR 136 H -0.01 -0.04 -0.07 -0.55 8.28 7.61 3kscA1 THR 136 HA 0.01 0.17 0.66 -0.75 4.39 4.48 3kscA1 THR 136 HB 0.00 -0.11 0.07 -0.04 4.32 4.23 3kscA1 THR 136 HG23 0.02 0.08 -0.10 -0.04 1.22 1.18 3kscA1 PRO 137 HA 0.03 0.25 0.46 -0.51 4.44 4.67 3kscA1 PRO 137 HB2 0.04 -0.02 -0.14 -0.04 2.28 2.12 3kscA1 PRO 137 HB3 0.03 0.02 -0.08 -0.04 2.02 1.95 3kscA1 PRO 137 HG2 0.03 0.01 0.04 -0.04 2.03 2.07 3kscA1 PRO 137 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 3kscA1 PRO 137 HD2 0.03 0.04 0.17 -0.04 3.68 3.88 3kscA1 PRO 137 HD3 0.02 0.20 0.30 -0.04 3.65 4.13 3kscA1 VAL 138 H 0.06 0.61 0.31 -0.55 8.24 8.68 3kscA1 VAL 138 HA 0.09 0.28 0.81 -0.75 4.13 4.55 3kscA1 VAL 138 HB 0.12 -0.07 0.15 -0.04 2.12 2.28 3kscA1 VAL 138 HG13 0.09 -0.00 -0.29 -0.04 0.97 0.73 3kscA1 VAL 138 HG23 0.22 -0.02 -0.03 -0.04 0.95 1.07 3kscA1 ILE 139 H 0.06 0.61 0.28 -0.55 8.25 8.65 3kscA1 ILE 139 HA 0.06 0.39 1.12 -0.75 4.18 4.99 3kscA1 ILE 139 HB 0.09 -0.10 0.13 -0.04 1.89 1.97 3kscA1 ILE 139 HG12 0.07 0.03 -0.11 -0.04 1.49 1.44 3kscA1 ILE 139 HG13 0.06 -0.01 -0.49 -0.04 1.21 0.74 3kscA1 ILE 139 HG23 0.13 -0.01 -0.17 -0.04 0.93 0.85 3kscA1 ILE 139 HD13 0.09 -0.00 -0.10 -0.04 0.88 0.82 3kscA1 ALA 140 H 0.04 0.80 0.29 -0.55 8.40 8.98 3kscA1 ALA 140 HA -0.03 0.24 1.04 -0.75 4.34 4.84 3kscA1 ALA 140 HB3 -0.06 -0.01 -0.10 -0.04 1.41 1.19 3kscA1 VAL 141 H 0.09 0.71 0.36 -0.55 8.24 8.85 3kscA1 VAL 141 HA -0.00 0.25 1.19 -0.75 4.13 4.81 3kscA1 VAL 141 HB -0.17 -0.02 0.00 -0.04 2.12 1.89 3kscA1 VAL 141 HG13 0.22 -0.01 0.10 -0.04 0.97 1.23 3kscA1 VAL 141 HG23 -0.47 0.01 -0.12 -0.04 0.95 0.34 3kscA1 SER 142 H -0.06 0.80 0.38 -0.55 8.46 9.03 3kscA1 SER 142 HA -0.15 0.22 0.94 -0.75 4.49 4.74 3kscA1 SER 142 HB2 -0.01 -0.08 -0.00 -0.04 3.95 3.82 3kscA1 SER 142 HB3 -0.05 0.05 -0.18 -0.04 3.93 3.71 3kscA1 LEU 143 H -0.45 0.84 0.40 -0.55 8.37 8.60 3kscA1 LEU 143 HA -0.37 0.25 1.15 -0.75 4.35 4.64 3kscA1 LEU 143 HB2 -1.41 -0.03 0.06 -0.04 1.64 0.21 3kscA1 LEU 143 HB3 -0.51 -0.04 0.18 -0.04 1.64 1.22 3kscA1 LEU 143 HG -0.22 0.11 -0.04 -0.04 1.64 1.45 3kscA1 LEU 143 HD13 -0.14 -0.02 -0.09 -0.04 0.93 0.64 3kscA1 LEU 143 HD23 -0.06 -0.01 -0.27 -0.04 0.89 0.50 3kscA1 THR 144 H -0.16 0.63 0.27 -0.55 8.28 8.48 3kscA1 THR 144 HA -0.07 0.33 0.94 -0.75 4.39 4.84 3kscA1 THR 144 HB -0.16 -0.10 0.15 -0.04 4.32 4.17 3kscA1 THR 144 HG23 -0.07 0.01 -0.22 -0.04 1.22 0.90 3kscA1 ASP 145 H -0.04 0.74 0.14 -0.55 8.40 8.69 3kscA1 ASP 145 HA -0.04 0.09 0.44 -0.75 4.63 4.37 3kscA1 ASP 145 HB2 -0.02 -0.00 0.01 -0.04 2.71 2.65 3kscA1 ASP 145 HB3 -0.01 -0.00 0.25 -0.04 2.70 2.90 3kscA1 ILE 146 H -0.06 0.38 0.33 -0.55 8.25 8.35 3kscA1 ILE 146 HA -0.03 -0.04 0.25 -0.75 4.18 3.61 3kscA1 ILE 146 HB -0.05 0.18 -0.10 -0.04 1.89 1.88 3kscA1 ILE 146 HG12 -0.12 -0.07 -0.21 -0.04 1.49 1.04 3kscA1 ILE 146 HG13 -0.12 -0.05 -0.08 -0.04 1.21 0.92 3kscA1 ILE 146 HG23 -0.04 0.07 -0.18 -0.04 0.93 0.75 3kscA1 ILE 146 HD13 -0.18 0.01 -0.26 -0.04 0.88 0.42 3kscA1 ARG 147 H -0.02 0.33 -0.09 -0.55 8.46 8.12 3kscA1 ARG 147 HA -0.01 0.07 0.39 -0.75 4.34 4.03 3kscA1 ARG 147 HB2 -0.00 -0.06 0.12 -0.04 1.90 1.92 3kscA1 ARG 147 HB3 -0.01 -0.01 0.18 -0.04 1.80 1.93 3kscA1 ARG 147 HG2 -0.01 0.08 0.08 -0.04 1.67 1.78 3kscA1 ARG 147 HG3 -0.00 -0.03 -0.13 -0.04 1.67 1.47 3kscA1 ARG 147 HD2 0.00 -0.06 0.08 -0.04 3.22 3.20 3kscA1 ARG 147 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 3kscA1 SER 148 H -0.00 0.33 -0.37 -0.55 8.46 7.88 3kscA1 SER 148 HA 0.01 -0.01 0.44 -0.75 4.49 4.17 3kscA1 SER 148 HB2 0.01 0.07 0.22 -0.04 3.95 4.21 3kscA1 SER 148 HB3 0.01 0.12 0.19 -0.04 3.93 4.21 3kscA1 SER 149 H 0.01 0.11 0.22 -0.55 8.46 8.25 3kscA1 SER 149 HA 0.00 0.23 0.63 -0.75 4.49 4.61 3kscA1 SER 149 HB2 -0.01 -0.01 0.14 -0.04 3.95 4.04 3kscA1 SER 149 HB3 -0.01 0.02 0.16 -0.04 3.93 4.06 3kscA1 ASN 150 H 0.02 0.02 -0.24 -0.55 8.53 7.79 3kscA1 ASN 150 HA 0.03 0.13 0.67 -0.75 4.76 4.83 3kscA1 ASN 150 HB2 0.05 -0.01 0.05 -0.04 2.88 2.92 3kscA1 ASN 150 HB3 0.06 -0.03 0.08 -0.04 2.79 2.86 3kscA1 ASN 150 HD21 0.10 0.10 0.07 -0.04 7.03 7.25 3kscA1 ASN 150 HD22 0.10 -0.07 0.04 -0.04 7.74 7.77 3kscA1 ASN 151 H 0.02 0.28 -0.38 -0.55 8.53 7.91 3kscA1 ASN 151 HA 0.04 0.16 0.92 -0.75 4.76 5.12 3kscA1 ASN 151 HB2 0.02 -0.07 0.14 -0.04 2.88 2.93 3kscA1 ASN 151 HB3 0.01 0.32 0.17 -0.04 2.79 3.26 3kscA1 ASN 151 HD21 0.01 0.40 -0.02 -0.04 7.03 7.38 3kscA1 ASN 151 HD22 0.00 0.55 0.11 -0.04 7.74 8.36 3kscA1 GLN 152 H 0.03 0.14 0.10 -0.55 8.47 8.20 3kscA1 GLN 152 HA 0.02 0.26 0.72 -0.75 4.36 4.60 3kscA1 GLN 152 HB2 0.02 -0.06 0.04 -0.04 2.15 2.11 3kscA1 GLN 152 HB3 0.02 -0.04 0.15 -0.04 2.02 2.11 3kscA1 GLN 152 HG2 0.02 0.14 -0.23 -0.04 2.40 2.29 3kscA1 GLN 152 HG3 0.02 0.10 -0.13 -0.04 2.39 2.34 3kscA1 GLN 152 HE21 0.01 -0.08 0.00 -0.04 6.97 6.87 3kscA1 GLN 152 HE22 0.02 0.06 -0.00 -0.04 7.69 7.72 3kscA1 LEU 153 H 0.04 0.04 -0.16 -0.55 8.37 7.75 3kscA1 LEU 153 HA 0.04 0.12 0.75 -0.75 4.35 4.50 3kscA1 LEU 153 HB2 0.06 0.11 0.18 -0.04 1.64 1.95 3kscA1 LEU 153 HB3 0.06 -0.07 0.16 -0.04 1.64 1.75 3kscA1 LEU 153 HG 0.08 -0.02 0.03 -0.04 1.64 1.69 3kscA1 LEU 153 HD13 0.17 -0.01 0.01 -0.04 0.93 1.06 3kscA1 LEU 153 HD23 0.07 0.02 -0.05 -0.04 0.89 0.89 3kscA1 ASP 154 H 0.04 0.09 0.08 -0.55 8.40 8.06 3kscA1 ASP 154 HA 0.02 0.30 0.68 -0.75 4.63 4.88 3kscA1 ASP 154 HB2 0.02 -0.16 0.18 -0.04 2.71 2.71 3kscA1 ASP 154 HB3 0.02 0.10 -0.04 -0.04 2.70 2.74 3kscA1 GLN 155 H 0.01 0.11 0.08 -0.55 8.47 8.12 3kscA1 GLN 155 HA -0.01 0.27 0.31 -0.75 4.36 4.17 3kscA1 GLN 155 HB2 0.00 -0.07 0.07 -0.04 2.15 2.12 3kscA1 GLN 155 HB3 -0.01 0.01 0.07 -0.04 2.02 2.05 3kscA1 GLN 155 HG2 -0.00 -0.02 -0.02 -0.04 2.40 2.31 3kscA1 GLN 155 HG3 -0.01 0.04 -0.07 -0.04 2.39 2.30 3kscA1 GLN 155 HE21 0.00 0.10 -0.11 -0.04 6.97 6.91 3kscA1 GLN 155 HE22 -0.00 -0.01 -0.14 -0.04 7.69 7.50 3kscA1 MET 156 H 0.00 -0.04 -0.39 -0.55 8.47 7.49 3kscA1 MET 156 HA -0.04 0.19 0.74 -0.75 4.52 4.66 3kscA1 MET 156 HB2 0.02 -0.11 0.02 -0.04 2.15 2.03 3kscA1 MET 156 HB3 0.01 0.06 -0.16 -0.04 2.03 1.89 3kscA1 MET 156 HG2 0.04 -0.05 -0.06 -0.04 2.63 2.52 3kscA1 MET 156 HG3 0.05 -0.07 -0.03 -0.04 2.56 2.47 3kscA1 MET 156 HE3 0.07 0.02 -0.10 -0.04 2.10 2.06 3kscA1 PRO 157 HA -0.15 0.05 0.45 -0.51 4.44 4.28 3kscA1 PRO 157 HB2 -1.18 -0.04 -0.11 -0.04 2.28 0.91 3kscA1 PRO 157 HB3 -0.51 0.04 0.01 -0.04 2.02 1.52 3kscA1 PRO 157 HG2 -0.58 -0.01 0.09 -0.04 2.03 1.49 3kscA1 PRO 157 HG3 -0.63 0.02 0.07 -0.04 2.03 1.45 3kscA1 PRO 157 HD2 -0.13 0.06 0.21 -0.04 3.68 3.78 3kscA1 PRO 157 HD3 -0.20 0.32 0.14 -0.04 3.65 3.87 3kscA1 ARG 158 H 0.00 0.16 0.17 -0.55 8.46 8.24 3kscA1 ARG 158 HA 0.04 0.16 0.86 -0.75 4.34 4.64 3kscA1 ARG 158 HB2 0.10 -0.08 0.03 -0.04 1.90 1.91 3kscA1 ARG 158 HB3 -0.35 0.02 -0.08 -0.04 1.80 1.35 3kscA1 ARG 158 HG2 -0.07 0.01 -0.14 -0.04 1.67 1.42 3kscA1 ARG 158 HG3 -0.01 0.13 -0.63 -0.04 1.67 1.12 3kscA1 ARG 158 HD2 0.09 0.05 -0.05 -0.04 3.22 3.27 3kscA1 ARG 158 HD3 0.13 -0.03 -0.07 -0.04 3.22 3.21 3kscA1 ARG 159 H -0.03 0.17 0.09 -0.55 8.46 8.14 3kscA1 ARG 159 HA 0.09 0.30 0.77 -0.75 4.34 4.75 3kscA1 ARG 159 HB2 0.05 -0.17 -0.00 -0.04 1.90 1.74 3kscA1 ARG 159 HB3 -0.29 0.05 -0.10 -0.04 1.80 1.42 3kscA1 ARG 159 HG2 0.19 0.08 -0.11 -0.04 1.67 1.78 3kscA1 ARG 159 HG3 0.22 0.06 -0.35 -0.04 1.67 1.57 3kscA1 ARG 159 HD2 0.02 -0.10 -0.18 -0.04 3.22 2.91 3kscA1 ARG 159 HD3 -0.42 0.01 -0.14 -0.04 3.22 2.63 3kscA1 PHE 160 H 0.04 0.90 0.30 -0.55 8.34 9.03 3kscA1 PHE 160 HA -0.16 0.14 0.91 -0.75 4.62 4.75 3kscA1 PHE 160 HB2 -1.81 -0.03 0.15 -0.04 3.15 1.42 3kscA1 PHE 160 HB3 -0.57 0.02 -0.02 -0.04 3.06 2.45 3kscA1 PHE 160 HD2 -0.17 0.13 -0.07 -0.04 7.28 7.13 3kscA1 PHE 160 HE2 0.02 -0.03 -0.10 -0.04 7.38 7.23 3kscA1 PHE 160 HZ 0.04 0.01 -0.08 -0.04 7.32 7.25 3kscA1 TYR 161 H 0.13 0.24 0.15 -0.55 8.29 8.26 3kscA1 TYR 161 HA 0.17 0.22 0.98 -0.75 4.56 5.17 3kscA1 TYR 161 HB2 -0.08 0.03 0.08 -0.04 3.06 3.05 3kscA1 TYR 161 HB3 0.03 0.11 0.01 -0.04 2.98 3.09 3kscA1 TYR 161 HD2 0.11 0.08 -0.09 -0.04 7.15 7.21 3kscA1 TYR 161 HE2 -0.01 -0.03 -0.07 -0.04 6.85 6.70 3kscA1 LEU 162 H 0.25 0.56 0.27 -0.55 8.37 8.90 3kscA1 LEU 162 HA 0.15 -0.03 0.48 -0.75 4.35 4.19 3kscA1 LEU 162 HB2 0.24 0.08 0.10 -0.04 1.64 2.01 3kscA1 LEU 162 HB3 0.35 -0.02 0.05 -0.04 1.64 1.97 3kscA1 LEU 162 HG 0.24 0.07 -0.12 -0.04 1.64 1.79 3kscA1 LEU 162 HD13 0.22 -0.00 -0.04 -0.04 0.93 1.06 3kscA1 LEU 162 HD23 0.22 -0.02 -0.10 -0.04 0.89 0.95 3kscA1 ALA 163 H 0.24 0.15 -0.17 -0.55 8.40 8.08 3kscA1 ALA 163 HA 0.15 0.30 0.94 -0.75 4.34 4.98 3kscA1 ALA 163 HB3 0.11 -0.01 -0.07 -0.04 1.41 1.39 3kscA1 GLY 164 H 0.03 0.17 0.11 -0.55 8.43 8.20 3kscA1 GLY 164 HA2 0.01 0.02 0.26 -0.51 4.01 3.80 3kscA1 GLY 164 HA3 -0.01 0.11 0.48 -0.51 4.01 4.08 3kscA1 ASN 165 H -0.03 0.07 -0.03 -0.55 8.53 7.99 3kscA1 ASN 165 HA -0.09 0.07 0.61 -0.75 4.76 4.60 3kscA1 ASN 165 HB2 -0.02 0.10 -0.18 -0.04 2.88 2.74 3kscA1 ASN 165 HB3 -0.02 -0.14 -0.17 -0.04 2.79 2.41 3kscA1 ASN 165 HD21 -0.01 -0.06 0.12 -0.04 7.03 7.03 3kscA1 ASN 165 HD22 -0.01 0.42 0.24 -0.04 7.74 8.35 3kscA1 HIS 166 H -0.46 0.14 -0.06 -0.55 8.41 7.49 3kscA1 HIS 166 HA -0.09 0.16 0.90 -0.75 4.63 4.84 3kscA1 HIS 166 HB2 -0.15 0.10 0.12 -0.04 3.26 3.29 3kscA1 HIS 166 HB3 -0.12 -0.04 0.05 -0.04 3.20 3.05 3kscA1 HIS 166 HD2 -0.15 -0.00 -0.29 -0.04 6.97 6.48 3kscA1 HIS 166 HE1 -2.25 -0.04 -0.16 -0.04 7.75 5.25 3kscA1 GLU 167 H 0.01 0.11 0.13 -0.55 8.60 8.30 3kscA1 GLU 167 HA -0.05 0.16 0.70 -0.75 4.29 4.34 3kscA1 GLU 167 HB2 -0.05 -0.03 0.04 -0.04 2.09 2.01 3kscA1 GLU 167 HB3 -0.05 0.03 0.04 -0.04 1.99 1.96 3kscA1 GLU 167 HG2 -0.05 0.08 -0.05 -0.04 2.34 2.28 3kscA1 GLU 167 HG3 -0.04 -0.04 0.03 -0.04 2.34 2.25 3kscA1 GLN 168 H -0.01 0.19 0.16 -0.55 8.47 8.26 3kscA1 GLN 168 HA 0.09 0.09 0.58 -0.75 4.36 4.37 3kscA1 GLN 168 HB2 0.33 0.11 0.11 -0.04 2.15 2.66 3kscA1 GLN 168 HB3 0.03 0.06 0.23 -0.04 2.02 2.30 3kscA1 GLN 168 HG2 0.05 -0.18 -0.24 -0.04 2.40 2.00 3kscA1 GLN 168 HG3 0.07 0.04 0.13 -0.04 2.39 2.59 3kscA1 GLN 168 HE21 0.09 0.26 -0.13 -0.04 6.97 7.15 3kscA1 GLN 168 HE22 0.28 0.02 -0.08 -0.04 7.69 7.87 3kscA1 GLU 169 H -0.08 0.17 0.09 -0.55 8.60 8.24 3kscA1 GLU 169 HA -0.18 0.10 0.18 -0.75 4.29 3.63 3kscA1 GLU 169 HB2 -0.76 0.03 -0.14 -0.04 2.09 1.18 3kscA1 GLU 169 HB3 -0.34 0.02 -0.04 -0.04 1.99 1.59 3kscA1 GLU 169 HG2 -0.23 0.01 -0.06 -0.04 2.34 2.02 3kscA1 GLU 169 HG3 -0.20 0.03 0.05 -0.04 2.34 2.19 3kscA1 PHE 170 H -0.01 0.04 -0.48 -0.55 8.34 7.34 3kscA1 PHE 170 HA 0.27 0.18 0.66 -0.75 4.62 4.99 3kscA1 PHE 170 HB2 0.02 -0.05 -0.09 -0.04 3.15 2.99 3kscA1 PHE 170 HB3 0.09 0.15 0.08 -0.04 3.06 3.35 3kscA1 PHE 170 HD2 0.09 -0.01 -0.22 -0.04 7.28 7.10 3kscA1 PHE 170 HE2 -0.03 0.06 -0.14 -0.04 7.38 7.22 3kscA1 PHE 170 HZ -0.03 0.00 -0.26 -0.04 7.32 6.99 3kscA1 LEU 171 H 0.01 0.51 -0.16 -0.55 8.37 8.18 3kscA1 LEU 171 HA 0.01 0.08 0.43 -0.75 4.35 4.11 3kscA1 LEU 171 HB2 -0.03 0.03 0.17 -0.04 1.64 1.76 3kscA1 LEU 171 HB3 -0.07 -0.03 0.08 -0.04 1.64 1.58 3kscA1 LEU 171 HG -0.05 -0.01 0.03 -0.04 1.64 1.57 3kscA1 LEU 171 HD13 -0.06 0.01 -0.18 -0.04 0.93 0.66 3kscA1 LEU 171 HD23 -0.04 -0.00 0.05 -0.04 0.89 0.86 3kscA1 GLN 172 H -0.16 0.16 -0.14 -0.55 8.47 7.78 3kscA1 GLN 172 HA -0.17 0.05 0.30 -0.75 4.36 3.79 3kscA1 GLN 172 HB2 -0.41 0.02 -0.01 -0.04 2.15 1.71 3kscA1 GLN 172 HB3 -0.25 -0.02 0.07 -0.04 2.02 1.79 3kscA1 GLN 172 HG2 -0.32 -0.00 -0.05 -0.04 2.40 1.99 3kscA1 GLN 172 HG3 -1.04 -0.00 -0.13 -0.04 2.39 1.17 3kscA1 GLN 172 HE21 -0.19 -0.13 -0.05 -0.04 6.97 6.57 3kscA1 GLN 172 HE22 -0.24 0.42 0.08 -0.04 7.69 7.91 3kscA1 TYR 173 H -0.03 0.21 -0.92 -0.55 8.29 7.00 3kscA1 TYR 173 HA -0.06 0.11 0.64 -0.75 4.56 4.50 3kscA1 TYR 173 HB2 0.06 0.18 0.05 -0.04 3.06 3.30 3kscA1 TYR 173 HB3 0.03 -0.09 0.15 -0.04 2.98 3.03 3kscA1 TYR 173 HD2 0.15 0.03 0.02 -0.04 7.15 7.31 3kscA1 TYR 173 HE2 0.06 -0.00 -0.07 -0.04 6.85 6.80 3kscA1 GLN 174 H -0.03 0.67 -0.08 -0.55 8.47 8.48 3kscA1 GLN 174 HA 0.04 0.05 0.64 -0.75 4.36 4.34 3kscA1 GLN 174 HB2 -0.03 0.12 0.09 -0.04 2.15 2.30 3kscA1 GLN 174 HB3 0.01 -0.18 0.13 -0.04 2.02 1.94 3kscA1 GLN 174 HG2 0.04 -0.04 0.01 -0.04 2.40 2.36 3kscA1 GLN 174 HG3 0.04 0.13 0.09 -0.04 2.39 2.61 3kscA1 GLN 174 HE21 -0.03 -0.03 -0.02 -0.04 6.97 6.84 3kscA1 GLN 174 HE22 -0.00 0.05 -0.07 -0.04 7.69 7.62 3kscA1 HIS 175 H 0.10 0.05 0.05 -0.55 8.41 8.06 3kscA1 HIS 175 HA 0.01 0.27 0.61 -0.75 4.63 4.76 3kscA1 HIS 175 HB2 0.02 -0.02 0.04 -0.04 3.26 3.26 3kscA1 HIS 175 HB3 0.02 -0.01 0.06 -0.04 3.20 3.22 3kscA1 HIS 175 HD2 0.04 -0.01 -0.16 -0.04 6.97 6.79 3kscA1 HIS 175 HE1 0.03 -0.05 -0.03 -0.04 7.75 7.67 3kscA1 GLY 187 HA2 -0.02 -0.02 0.20 -0.51 4.01 3.66 3kscA1 GLY 187 HA3 -0.00 0.02 0.18 -0.51 4.01 3.71 3kscA1 ASN 188 H -0.04 0.04 0.12 -0.55 8.53 8.11 3kscA1 ASN 188 HA -0.05 0.23 0.90 -0.75 4.76 5.08 3kscA1 ASN 188 HB2 -0.14 -0.10 -0.27 -0.04 2.88 2.33 3kscA1 ASN 188 HB3 -0.11 -0.03 -0.02 -0.04 2.79 2.59 3kscA1 ASN 188 HD21 -0.05 -0.05 -0.13 -0.04 7.03 6.77 3kscA1 ASN 188 HD22 -0.06 -0.04 0.03 -0.04 7.74 7.63 3kscA1 ASN 189 H -0.01 0.05 0.04 -0.55 8.53 8.06 3kscA1 ASN 189 HA 0.04 0.20 0.68 -0.75 4.76 4.92 3kscA1 ASN 189 HB2 0.14 0.08 -0.35 -0.04 2.88 2.71 3kscA1 ASN 189 HB3 0.04 0.06 -0.38 -0.04 2.79 2.47 3kscA1 ASN 189 HD21 0.09 -0.05 -0.14 -0.04 7.03 6.89 3kscA1 ASN 189 HD22 0.07 -0.26 -0.11 -0.04 7.74 7.40 3kscA1 ILE 190 H 0.05 0.43 0.17 -0.55 8.25 8.36 3kscA1 ILE 190 HA 0.03 0.12 0.27 -0.75 4.18 3.84 3kscA1 ILE 190 HB 0.06 -0.00 -0.04 -0.04 1.89 1.86 3kscA1 ILE 190 HG12 0.12 -0.01 -0.11 -0.04 1.49 1.45 3kscA1 ILE 190 HG13 0.04 0.18 -0.00 -0.04 1.21 1.39 3kscA1 ILE 190 HG23 0.19 0.00 -0.03 -0.04 0.93 1.05 3kscA1 ILE 190 HD13 -0.59 -0.05 -0.01 -0.04 0.88 0.19 3kscA1 PHE 191 H 0.13 0.21 -0.20 -0.55 8.34 7.92 3kscA1 PHE 191 HA 0.49 0.06 0.45 -0.75 4.62 4.88 3kscA1 PHE 191 HB2 0.11 0.16 -0.06 -0.04 3.15 3.33 3kscA1 PHE 191 HB3 0.16 -0.04 -0.08 -0.04 3.06 3.06 3kscA1 PHE 191 HD2 0.17 0.18 0.07 -0.04 7.28 7.66 3kscA1 PHE 191 HE2 0.21 -0.01 -0.01 -0.04 7.38 7.53 3kscA1 PHE 191 HZ 0.25 -0.00 -0.03 -0.04 7.32 7.49 3kscA1 SER 192 H 0.17 0.21 -0.43 -0.55 8.46 7.86 3kscA1 SER 192 HA 0.12 0.03 0.25 -0.75 4.49 4.14 3kscA1 SER 192 HB2 0.03 0.07 0.06 -0.04 3.95 4.07 3kscA1 SER 192 HB3 0.07 -0.02 0.08 -0.04 3.93 4.02 3kscA1 GLY 193 H -0.02 0.21 -0.68 -0.55 8.43 7.40 3kscA1 GLY 193 HA2 -0.11 0.07 0.39 -0.51 4.01 3.85 3kscA1 GLY 193 HA3 -0.29 -0.01 0.20 -0.51 4.01 3.40 3kscA1 PHE 194 H 0.16 0.43 -0.29 -0.55 8.34 8.09 3kscA1 PHE 194 HA -0.02 0.06 0.69 -0.75 4.62 4.60 3kscA1 PHE 194 HB2 0.18 0.10 0.04 -0.04 3.15 3.43 3kscA1 PHE 194 HB3 0.14 -0.12 0.06 -0.04 3.06 3.09 3kscA1 PHE 194 HD2 0.17 0.00 0.06 -0.04 7.28 7.47 3kscA1 PHE 194 HE2 0.04 -0.01 -0.09 -0.04 7.38 7.28 3kscA1 PHE 194 HZ 0.05 -0.02 -0.06 -0.04 7.32 7.25 3kscA1 LYS 195 H -0.08 0.08 0.15 -0.55 8.42 8.02 3kscA1 LYS 195 HA -0.01 0.13 0.53 -0.75 4.32 4.22 3kscA1 LYS 195 HB2 -0.50 0.06 0.19 -0.04 1.87 1.58 3kscA1 LYS 195 HB3 -0.07 -0.30 -0.01 -0.04 1.79 1.37 3kscA1 LYS 195 HG2 -0.06 -0.03 0.11 -0.04 1.46 1.44 3kscA1 LYS 195 HG3 -0.14 0.12 0.09 -0.04 1.46 1.49 3kscA1 LYS 195 HD2 -0.10 0.06 0.04 -0.04 1.69 1.65 3kscA1 LYS 195 HD3 -0.39 0.04 0.05 -0.04 1.68 1.34 3kscA1 LYS 195 HE2 0.04 0.06 0.01 -0.04 2.99 3.06 3kscA1 LYS 195 HE3 0.02 -0.22 0.02 -0.04 2.99 2.76 3kscA1 ARG 196 H 0.05 0.18 0.18 -0.55 8.46 8.31 3kscA1 ARG 196 HA 0.11 0.19 0.40 -0.75 4.34 4.29 3kscA1 ARG 196 HB2 0.05 -0.04 0.14 -0.04 1.90 2.01 3kscA1 ARG 196 HB3 0.05 -0.03 -0.00 -0.04 1.80 1.78 3kscA1 ARG 196 HG2 0.05 0.07 -0.02 -0.04 1.67 1.73 3kscA1 ARG 196 HG3 0.05 0.08 0.06 -0.04 1.67 1.82 3kscA1 ARG 196 HD2 0.03 -0.07 0.00 -0.04 3.22 3.14 3kscA1 ARG 196 HD3 0.03 0.05 -0.03 -0.04 3.22 3.23 3kscA1 ASP 197 H 0.09 0.10 -0.11 -0.55 8.40 7.93 3kscA1 ASP 197 HA 0.10 0.09 0.46 -0.75 4.63 4.53 3kscA1 ASP 197 HB2 0.11 -0.02 0.09 -0.04 2.71 2.85 3kscA1 ASP 197 HB3 0.17 0.07 -0.07 -0.04 2.70 2.83 3kscA1 PHE 198 H 0.36 0.08 -0.27 -0.55 8.34 7.96 3kscA1 PHE 198 HA 0.03 0.06 0.43 -0.75 4.62 4.39 3kscA1 PHE 198 HB2 0.11 0.15 0.10 -0.04 3.15 3.47 3kscA1 PHE 198 HB3 0.02 0.07 -0.07 -0.04 3.06 3.04 3kscA1 PHE 198 HD2 0.07 -0.04 -0.02 -0.04 7.28 7.26 3kscA1 PHE 198 HE2 0.07 0.02 -0.00 -0.04 7.38 7.43 3kscA1 PHE 198 HZ 0.05 0.02 0.00 -0.04 7.32 7.36 3kscA1 LEU 199 H 0.25 0.42 -0.23 -0.55 8.37 8.27 3kscA1 LEU 199 HA 0.20 0.04 0.36 -0.75 4.35 4.20 3kscA1 LEU 199 HB2 0.18 0.09 0.09 -0.04 1.64 1.97 3kscA1 LEU 199 HB3 0.17 -0.04 -0.07 -0.04 1.64 1.66 3kscA1 LEU 199 HG 0.35 -0.03 -0.01 -0.04 1.64 1.91 3kscA1 LEU 199 HD13 0.15 -0.00 -0.08 -0.04 0.93 0.96 3kscA1 LEU 199 HD23 0.32 0.04 -0.06 -0.04 0.89 1.14 3kscA1 GLU 200 H 0.13 0.46 -0.24 -0.55 8.60 8.40 3kscA1 GLU 200 HA 0.09 0.05 0.48 -0.75 4.29 4.15 3kscA1 GLU 200 HB2 0.08 0.04 0.20 -0.04 2.09 2.37 3kscA1 GLU 200 HB3 0.05 -0.03 0.03 -0.04 1.99 2.00 3kscA1 GLU 200 HG2 0.04 -0.01 -0.07 -0.04 2.34 2.27 3kscA1 GLU 200 HG3 0.07 0.30 -0.01 -0.04 2.34 2.66 3kscA1 ASP 201 H 0.06 0.58 -0.07 -0.55 8.40 8.42 3kscA1 ASP 201 HA 0.01 0.04 0.50 -0.75 4.63 4.43 3kscA1 ASP 201 HB2 -0.05 0.06 0.10 -0.04 2.71 2.78 3kscA1 ASP 201 HB3 -0.04 -0.02 0.04 -0.04 2.70 2.64 3kscA1 ALA 202 H -0.01 0.55 -0.08 -0.55 8.40 8.32 3kscA1 ALA 202 HA -0.14 0.04 0.37 -0.75 4.34 3.85 3kscA1 ALA 202 HB3 -0.22 -0.02 0.05 -0.04 1.41 1.18 3kscA1 PHE 203 H 0.11 0.45 -0.16 -0.55 8.34 8.19 3kscA1 PHE 203 HA -0.04 0.15 0.70 -0.75 4.62 4.67 3kscA1 PHE 203 HB2 -0.06 0.18 0.08 -0.04 3.15 3.32 3kscA1 PHE 203 HB3 -0.06 -0.08 -0.06 -0.04 3.06 2.81 3kscA1 PHE 203 HD2 -0.07 0.05 0.02 -0.04 7.28 7.24 3kscA1 PHE 203 HE2 -0.10 -0.01 -0.04 -0.04 7.38 7.18 3kscA1 PHE 203 HZ -0.09 -0.01 -0.05 -0.04 7.32 7.13 3kscA1 ASN 204 H 0.07 0.24 -0.34 -0.55 8.53 7.95 3kscA1 ASN 204 HA 0.03 0.06 0.39 -0.75 4.76 4.50 3kscA1 ASN 204 HB2 0.01 0.07 -0.16 -0.04 2.88 2.77 3kscA1 ASN 204 HB3 0.03 0.12 0.21 -0.04 2.79 3.10 3kscA1 ASN 204 HD21 0.01 -0.08 0.04 -0.04 7.03 6.95 3kscA1 ASN 204 HD22 0.01 0.03 0.09 -0.04 7.74 7.83 3kscA1 VAL 205 H 0.07 0.32 0.09 -0.55 8.24 8.17 3kscA1 VAL 205 HA 0.02 0.16 0.73 -0.75 4.13 4.29 3kscA1 VAL 205 HB -0.03 -0.16 0.08 -0.04 2.12 1.96 3kscA1 VAL 205 HG13 0.02 0.09 -0.30 -0.04 0.97 0.74 3kscA1 VAL 205 HG23 -0.04 -0.00 -0.24 -0.04 0.95 0.62 3kscA1 ASN 206 H 0.01 0.12 0.15 -0.55 8.53 8.25 3kscA1 ASN 206 HA 0.02 0.19 0.39 -0.75 4.76 4.61 3kscA1 ASN 206 HB2 0.03 -0.02 0.14 -0.04 2.88 3.00 3kscA1 ASN 206 HB3 0.02 0.13 0.11 -0.04 2.79 3.01 3kscA1 ASN 206 HD21 0.06 0.05 0.05 -0.04 7.03 7.16 3kscA1 ASN 206 HD22 0.02 0.11 0.08 -0.04 7.74 7.91 3kscA1 ARG 207 H 0.03 0.21 0.17 -0.55 8.46 8.31 3kscA1 ARG 207 HA 0.02 0.11 0.35 -0.75 4.34 4.06 3kscA1 ARG 207 HB2 0.03 0.04 0.14 -0.04 1.90 2.08 3kscA1 ARG 207 HB3 0.04 0.00 0.06 -0.04 1.80 1.86 3kscA1 ARG 207 HG2 0.03 0.04 -0.01 -0.04 1.67 1.69 3kscA1 ARG 207 HG3 0.03 -0.00 -0.02 -0.04 1.67 1.63 3kscA1 ARG 207 HD2 0.03 0.02 0.02 -0.04 3.22 3.24 3kscA1 ARG 207 HD3 0.03 -0.00 0.03 -0.04 3.22 3.24 3kscA1 HIS 208 H 0.10 0.03 -0.41 -0.55 8.41 7.58 3kscA1 HIS 208 HA -0.02 0.12 0.45 -0.75 4.63 4.43 3kscA1 HIS 208 HB2 -0.02 0.03 0.05 -0.04 3.26 3.29 3kscA1 HIS 208 HB3 -0.02 -0.05 0.07 -0.04 3.20 3.15 3kscA1 HIS 208 HD2 -0.02 0.00 0.01 -0.04 6.97 6.92 3kscA1 HIS 208 HE1 -0.03 0.04 -0.05 -0.04 7.75 7.66 3kscA1 ILE 209 H -0.03 0.09 -0.05 -0.55 8.25 7.71 3kscA1 ILE 209 HA -0.31 0.06 0.44 -0.75 4.18 3.61 3kscA1 ILE 209 HB -0.10 0.08 0.05 -0.04 1.89 1.88 3kscA1 ILE 209 HG12 -0.08 0.04 0.04 -0.04 1.49 1.45 3kscA1 ILE 209 HG13 -0.00 -0.13 0.09 -0.04 1.21 1.13 3kscA1 ILE 209 HG23 -0.21 0.03 -0.12 -0.04 0.93 0.58 3kscA1 ILE 209 HD13 -0.03 -0.01 0.05 -0.04 0.88 0.85 3kscA1 VAL 210 H -0.09 0.45 -0.28 -0.55 8.24 7.78 3kscA1 VAL 210 HA -0.17 0.06 0.30 -0.75 4.13 3.57 3kscA1 VAL 210 HB -0.01 0.00 0.00 -0.04 2.12 2.07 3kscA1 VAL 210 HG13 0.03 0.00 -0.15 -0.04 0.97 0.81 3kscA1 VAL 210 HG23 -0.00 0.03 -0.23 -0.04 0.95 0.71 3kscA1 ASP 211 H -0.08 0.43 -0.31 -0.55 8.40 7.89 3kscA1 ASP 211 HA -0.03 0.03 0.41 -0.75 4.63 4.30 3kscA1 ASP 211 HB2 -0.06 0.19 0.26 -0.04 2.71 3.05 3kscA1 ASP 211 HB3 -0.03 -0.10 -0.01 -0.04 2.70 2.53 3kscA1 ARG 212 H -0.24 0.52 -0.08 -0.55 8.46 8.11 3kscA1 ARG 212 HA -0.11 -0.06 0.45 -0.75 4.34 3.86 3kscA1 ARG 212 HB2 -0.27 0.17 0.23 -0.04 1.90 1.99 3kscA1 ARG 212 HB3 -0.17 -0.00 -0.03 -0.04 1.80 1.55 3kscA1 ARG 212 HG2 -0.47 0.04 0.03 -0.04 1.67 1.23 3kscA1 ARG 212 HG3 -0.28 -0.03 0.00 -0.04 1.67 1.33 3kscA1 ARG 212 HD2 -0.10 0.02 0.01 -0.04 3.22 3.11 3kscA1 ARG 212 HD3 -0.10 -0.07 0.01 -0.04 3.22 3.03 3kscA1 LEU 213 H -0.20 0.65 -0.12 -0.55 8.37 8.15 3kscA1 LEU 213 HA -0.20 -0.01 0.37 -0.75 4.35 3.76 3kscA1 LEU 213 HB2 -0.34 0.07 0.12 -0.04 1.64 1.46 3kscA1 LEU 213 HB3 -0.21 0.11 0.07 -0.04 1.64 1.57 3kscA1 LEU 213 HG -0.99 -0.01 -0.02 -0.04 1.64 0.58 3kscA1 LEU 213 HD13 -0.64 -0.01 -0.00 -0.04 0.93 0.23 3kscA1 LEU 213 HD23 -1.00 -0.01 -0.06 -0.04 0.89 -0.22 3kscA1 GLN 214 H -0.04 0.46 -0.27 -0.55 8.47 8.08 3kscA1 GLN 214 HA 0.12 0.00 0.39 -0.75 4.36 4.12 3kscA1 GLN 214 HB2 0.03 -0.01 0.05 -0.04 2.15 2.18 3kscA1 GLN 214 HB3 0.06 0.00 0.10 -0.04 2.02 2.14 3kscA1 GLN 214 HG2 0.19 -0.03 -0.49 -0.04 2.40 2.03 3kscA1 GLN 214 HG3 0.06 0.10 -0.07 -0.04 2.39 2.43 3kscA1 GLN 214 HE21 0.11 -0.01 -0.08 -0.04 6.97 6.96 3kscA1 GLN 214 HE22 0.21 0.29 -0.06 -0.04 7.69 8.09 3kscA1 GLY 215 H -0.02 0.48 -0.57 -0.55 8.43 7.78 3kscA1 GLY 215 HA2 -0.01 -0.03 0.24 -0.51 4.01 3.70 3kscA1 GLY 215 HA3 0.00 0.12 0.19 -0.51 4.01 3.80 3kscA1 ARG 216 H -0.01 0.40 -0.14 -0.55 8.46 8.15 3kscA1 ARG 216 HA -0.00 0.17 0.35 -0.75 4.34 4.10 3kscA1 ARG 216 HB2 -0.01 -0.11 0.06 -0.04 1.90 1.81 3kscA1 ARG 216 HB3 0.00 -0.03 -0.01 -0.04 1.80 1.73 3kscA1 ARG 216 HG2 0.01 0.11 -0.02 -0.04 1.67 1.73 3kscA1 ARG 216 HG3 -0.00 0.12 0.05 -0.04 1.67 1.79 3kscA1 ARG 216 HD2 0.00 -0.10 0.03 -0.04 3.22 3.12 3kscA1 ARG 216 HD3 0.01 -0.02 0.01 -0.04 3.22 3.18 3kscA1 ASN 217 H -0.01 0.08 -0.13 -0.55 8.53 7.92 3kscA1 ASN 217 HA 0.00 0.14 0.50 -0.75 4.76 4.65 3kscA1 ASN 217 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 3kscA1 ASN 217 HB3 0.01 -0.00 0.17 -0.04 2.79 2.92 3kscA1 ASN 217 HD21 0.02 -0.02 -0.07 -0.04 7.03 6.92 3kscA1 ASN 217 HD22 0.01 0.10 -0.17 -0.04 7.74 7.64 3kscA1 GLU 218 H -0.01 0.56 -0.80 -0.55 8.60 7.81 3kscA1 GLU 218 HA -0.00 0.10 0.90 -0.75 4.29 4.53 3kscA1 GLU 218 HB2 -0.01 -0.05 -0.28 -0.04 2.09 1.71 3kscA1 GLU 218 HB3 -0.01 0.18 -0.11 -0.04 1.99 2.02 3kscA1 GLU 218 HG2 0.01 0.02 -0.12 -0.04 2.34 2.21 3kscA1 GLU 218 HG3 0.00 -0.03 0.08 -0.04 2.34 2.35 3kscA1 ASP 219 H -0.00 0.08 0.19 -0.55 8.40 8.12 3kscA1 ASP 219 HA -0.01 0.41 1.07 -0.75 4.63 5.34 3kscA1 ASP 219 HB2 -0.01 0.01 0.15 -0.04 2.71 2.82 3kscA1 ASP 219 HB3 -0.01 0.09 -0.05 -0.04 2.70 2.69 3kscA1 GLU 220 H -0.01 0.22 0.20 -0.55 8.60 8.46 3kscA1 GLU 220 HA 0.01 0.14 0.19 -0.75 4.29 3.88 3kscA1 GLU 220 HB2 -0.02 0.12 0.21 -0.04 2.09 2.36 3kscA1 GLU 220 HB3 -0.02 -0.04 0.15 -0.04 1.99 2.04 3kscA1 GLU 220 HG2 -0.03 0.02 0.03 -0.04 2.34 2.32 3kscA1 GLU 220 HG3 -0.03 0.04 -0.19 -0.04 2.34 2.12 3kscA1 GLU 221 H -0.01 -0.02 -0.58 -0.55 8.60 7.45 3kscA1 GLU 221 HA -0.03 0.19 0.39 -0.75 4.29 4.08 3kscA1 GLU 221 HB2 -0.02 -0.06 0.04 -0.04 2.09 2.01 3kscA1 GLU 221 HB3 -0.02 0.04 -0.04 -0.04 1.99 1.93 3kscA1 GLU 221 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.29 3kscA1 GLU 221 HG3 -0.03 0.08 0.01 -0.04 2.34 2.35 3kscA1 LYS 222 H -0.01 0.34 0.00 -0.55 8.42 8.20 3kscA1 LYS 222 HA -0.01 0.00 0.56 -0.75 4.32 4.12 3kscA1 LYS 222 HB2 0.00 -0.01 0.21 -0.04 1.87 2.03 3kscA1 LYS 222 HB3 0.02 0.04 0.01 -0.04 1.79 1.81 3kscA1 LYS 222 HG2 0.00 -0.03 0.14 -0.04 1.46 1.53 3kscA1 LYS 222 HG3 -0.00 -0.02 0.09 -0.04 1.46 1.49 3kscA1 LYS 222 HD2 0.00 -0.02 0.02 -0.04 1.69 1.66 3kscA1 LYS 222 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 3kscA1 LYS 222 HE2 -0.00 -0.00 0.03 -0.04 2.99 2.98 3kscA1 LYS 222 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 3kscA1 GLY 223 H 0.03 0.05 -0.16 -0.55 8.43 7.80 3kscA1 GLY 223 HA2 -0.17 0.04 0.24 -0.51 4.01 3.61 3kscA1 GLY 223 HA3 -0.18 0.09 0.09 -0.51 4.01 3.50 3kscA1 ALA 224 H -0.64 0.14 0.09 -0.55 8.40 7.45 3kscA1 ALA 224 HA -0.30 0.10 0.29 -0.75 4.34 3.67 3kscA1 ALA 224 HB3 -0.51 0.01 0.02 -0.04 1.41 0.89 3kscA1 ILE 225 H -0.12 0.05 -0.10 -0.55 8.25 7.53 3kscA1 ILE 225 HA 0.05 0.45 1.13 -0.75 4.18 5.07 3kscA1 ILE 225 HB -0.01 -0.12 -0.16 -0.04 1.89 1.56 3kscA1 ILE 225 HG12 0.07 0.08 -0.16 -0.04 1.49 1.44 3kscA1 ILE 225 HG13 -0.02 -0.13 -0.33 -0.04 1.21 0.69 3kscA1 ILE 225 HG23 0.06 0.01 -0.40 -0.04 0.93 0.56 3kscA1 ILE 225 HD13 0.03 -0.02 -0.19 -0.04 0.88 0.66 3kscA1 VAL 226 H 0.07 0.43 0.28 -0.55 8.24 8.46 3kscA1 VAL 226 HA 0.02 0.08 0.89 -0.75 4.13 4.36 3kscA1 VAL 226 HB 0.04 0.06 -0.10 -0.04 2.12 2.08 3kscA1 VAL 226 HG13 0.03 0.03 -0.18 -0.04 0.97 0.81 3kscA1 VAL 226 HG23 0.02 0.03 -0.10 -0.04 0.95 0.86 3kscA1 LYS 227 H 0.02 0.09 0.15 -0.55 8.42 8.13 3kscA1 LYS 227 HA 0.06 0.24 0.66 -0.75 4.32 4.52 3kscA1 LYS 227 HB2 0.02 -0.09 0.11 -0.04 1.87 1.88 3kscA1 LYS 227 HB3 0.03 0.04 -0.06 -0.04 1.79 1.76 3kscA1 LYS 227 HG2 0.03 -0.08 -0.14 -0.04 1.46 1.23 3kscA1 LYS 227 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.39 3kscA1 LYS 227 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 3kscA1 LYS 227 HD3 0.04 0.17 -0.03 -0.04 1.68 1.82 3kscA1 LYS 227 HE2 0.02 -0.03 -0.01 -0.04 2.99 2.93 3kscA1 LYS 227 HE3 0.02 -0.06 -0.00 -0.04 2.99 2.90 3kscA1 VAL 228 H 0.10 0.90 0.43 -0.55 8.24 9.11 3kscA1 VAL 228 HA 0.02 0.10 0.98 -0.75 4.13 4.48 3kscA1 VAL 228 HB 0.21 0.07 0.01 -0.04 2.12 2.37 3kscA1 VAL 228 HG13 -0.06 -0.09 -0.32 -0.04 0.97 0.46 3kscA1 VAL 228 HG23 0.02 0.01 -0.22 -0.04 0.95 0.72 3kscA1 LYS 229 H 0.00 0.12 0.12 -0.55 8.42 8.11 3kscA1 LYS 229 HA 0.02 0.16 0.35 -0.75 4.32 4.10 3kscA1 LYS 229 HB2 -0.01 -0.03 0.19 -0.04 1.87 1.98 3kscA1 LYS 229 HB3 0.00 0.03 -0.00 -0.04 1.79 1.78 3kscA1 LYS 229 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 3kscA1 LYS 229 HG3 0.00 0.02 -0.02 -0.04 1.46 1.42 3kscA1 LYS 229 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.66 3kscA1 LYS 229 HD3 -0.00 -0.00 -0.01 -0.04 1.68 1.63 3kscA1 LYS 229 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3kscA1 LYS 229 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 3kscA1 GLY 230 H -0.01 0.12 0.10 -0.55 8.43 8.09 3kscA1 GLY 230 HA2 0.01 0.12 0.45 -0.51 4.01 4.08 3kscA1 GLY 230 HA3 -0.01 -0.01 0.33 -0.51 4.01 3.81 3kscA1 GLY 231 H 0.03 0.05 -0.87 -0.55 8.43 7.10 3kscA1 GLY 231 HA2 0.15 0.06 0.16 -0.51 4.01 3.87 3kscA1 GLY 231 HA3 0.07 0.14 0.63 -0.51 4.01 4.34 3kscA1 LEU 232 H -0.01 0.21 0.03 -0.55 8.37 8.04 3kscA1 LEU 232 HA -0.19 0.17 0.74 -0.75 4.35 4.32 3kscA1 LEU 232 HB2 -0.70 -0.05 -0.02 -0.04 1.64 0.83 3kscA1 LEU 232 HB3 -0.40 0.08 -0.16 -0.04 1.64 1.12 3kscA1 LEU 232 HG -0.71 -0.09 -0.44 -0.04 1.64 0.36 3kscA1 LEU 232 HD13 -0.85 0.00 -0.18 -0.04 0.93 -0.13 3kscA1 LEU 232 HD23 -0.26 0.07 -0.10 -0.04 0.89 0.56 3kscA1 SER 233 H -0.12 0.19 -0.02 -0.55 8.46 7.96 3kscA1 SER 233 HA -0.07 0.01 0.61 -0.75 4.49 4.29 3kscA1 SER 233 HB2 -0.07 0.03 0.15 -0.04 3.95 4.02 3kscA1 SER 233 HB3 -0.05 0.06 0.02 -0.04 3.93 3.93 3kscA1 ILE 234 H -0.14 0.05 0.22 -0.55 8.25 7.84 3kscA1 ILE 234 HA -0.14 0.25 0.81 -0.75 4.18 4.35 3kscA1 ILE 234 HB -0.48 -0.04 -0.05 -0.04 1.89 1.28 3kscA1 ILE 234 HG12 -0.24 0.02 -0.38 -0.04 1.49 0.85 3kscA1 ILE 234 HG13 -0.23 0.19 -0.53 -0.04 1.21 0.59 3kscA1 ILE 234 HG23 -0.03 0.00 -0.05 -0.04 0.93 0.81 3kscA1 ILE 234 HD13 -0.18 -0.03 -0.12 -0.04 0.88 0.51 3kscA1 ILE 235 H -0.07 -0.09 0.07 -0.55 8.25 7.60 3kscA1 ILE 235 HA 0.01 0.22 0.40 -0.75 4.18 4.07 3kscA1 ILE 235 HB 0.06 -0.15 0.20 -0.04 1.89 1.96 3kscA1 ILE 235 HG12 -0.01 -0.07 0.07 -0.04 1.49 1.44 3kscA1 ILE 235 HG13 0.02 0.20 -0.07 -0.04 1.21 1.31 3kscA1 ILE 235 HG23 0.01 -0.01 -0.01 -0.04 0.93 0.88 3kscA1 ILE 235 HD13 0.05 -0.01 0.02 -0.04 0.88 0.91 3kscA1 SER 236 H 0.04 -0.01 0.10 -0.55 8.46 8.04 3kscA1 SER 236 HA 0.03 0.08 0.07 -0.75 4.49 3.91 3kscA1 SER 236 HB2 0.02 -0.05 0.17 -0.04 3.95 4.05 3kscA1 SER 236 HB3 0.03 -0.00 0.13 -0.04 3.93 4.04 3kscA1 PRO 237 HA 0.01 0.02 0.38 -0.51 4.44 4.35 3kscA1 PRO 237 HB2 0.00 0.02 -0.04 -0.04 2.28 2.22 3kscA1 PRO 237 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 3kscA1 PRO 237 HG2 0.00 0.03 0.06 -0.04 2.03 2.08 3kscA1 PRO 237 HG3 0.01 -0.01 -0.00 -0.04 2.03 1.99 3kscA1 PRO 237 HD2 0.01 0.09 0.34 -0.04 3.68 4.07 3kscA1 PRO 237 HD3 0.01 0.17 0.16 -0.04 3.65 3.95 3kscA1 PRO 238 HA -0.01 0.14 0.17 -0.51 4.44 4.23 3kscA1 PRO 238 HB2 -0.01 0.02 0.07 -0.04 2.28 2.33 3kscA1 PRO 238 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 3kscA1 PRO 238 HG2 0.00 0.03 0.07 -0.04 2.03 2.10 3kscA1 PRO 238 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 3kscA1 PRO 238 HD2 0.00 0.11 0.14 -0.04 3.68 3.89 3kscA1 PRO 238 HD3 0.01 0.05 0.18 -0.04 3.65 3.86 3kscA1 THR 316 HA 0.14 -0.08 0.20 -0.75 4.39 3.89 3kscA1 THR 316 HB 0.16 0.01 0.03 -0.04 4.32 4.47 3kscA1 THR 316 HG23 0.04 -0.01 0.05 -0.04 1.22 1.27 3kscA1 VAL 317 H -0.31 0.19 0.02 -0.55 8.24 7.59 3kscA1 VAL 317 HA -0.13 0.17 0.94 -0.75 4.13 4.36 3kscA1 VAL 317 HB -0.20 -0.02 0.16 -0.04 2.12 2.02 3kscA1 VAL 317 HG13 -0.10 -0.03 -0.09 -0.04 0.97 0.71 3kscA1 VAL 317 HG23 -0.01 0.04 -0.18 -0.04 0.95 0.76 3kscA1 CYS 318 H -0.21 0.25 0.07 -0.55 8.50 8.06 3kscA1 CYS 318 HA -0.71 0.22 0.85 -0.75 4.58 4.18 3kscA1 CYS 318 HB2 -0.62 0.02 0.07 -0.04 2.97 2.41 3kscA1 CYS 318 HB3 -0.28 0.03 -0.03 -0.04 2.97 2.65 3kscA1 THR 319 H -0.17 0.02 0.05 -0.55 8.28 7.63 3kscA1 THR 319 HA -0.10 0.22 0.80 -0.75 4.39 4.55 3kscA1 THR 319 HB -0.07 0.01 0.49 -0.04 4.32 4.71 3kscA1 THR 319 HG23 -0.07 -0.02 -0.04 -0.04 1.22 1.05 3kscA1 ALA 320 H -0.23 0.05 -0.72 -0.55 8.40 6.94 3kscA1 ALA 320 HA -0.09 0.02 0.41 -0.75 4.34 3.93 3kscA1 ALA 320 HB3 -0.19 0.01 0.02 -0.04 1.41 1.20 3kscA1 LYS 321 H -0.04 0.07 0.16 -0.55 8.42 8.06 3kscA1 LYS 321 HA 0.01 0.10 0.64 -0.75 4.32 4.31 3kscA1 LYS 321 HB2 -0.00 0.02 0.20 -0.04 1.87 2.04 3kscA1 LYS 321 HB3 0.00 -0.04 0.16 -0.04 1.79 1.88 3kscA1 LYS 321 HG2 0.04 -0.10 0.12 -0.04 1.46 1.47 3kscA1 LYS 321 HG3 0.02 0.00 0.13 -0.04 1.46 1.57 3kscA1 LYS 321 HD2 0.01 -0.02 0.11 -0.04 1.69 1.74 3kscA1 LYS 321 HD3 0.02 -0.02 0.06 -0.04 1.68 1.69 3kscA1 LYS 321 HE2 0.03 0.44 0.27 -0.04 2.99 3.69 3kscA1 LYS 321 HE3 0.02 -0.07 0.10 -0.04 2.99 3.00 3kscA1 LEU 322 H 0.09 0.16 0.19 -0.55 8.37 8.26 3kscA1 LEU 322 HA 0.04 0.17 0.72 -0.75 4.35 4.53 3kscA1 LEU 322 HB2 0.24 -0.00 0.09 -0.04 1.64 1.93 3kscA1 LEU 322 HB3 0.22 -0.04 0.11 -0.04 1.64 1.89 3kscA1 LEU 322 HG 0.24 0.11 0.07 -0.04 1.64 2.01 3kscA1 LEU 322 HD13 -0.02 0.04 -0.27 -0.04 0.93 0.64 3kscA1 LEU 322 HD23 0.38 0.00 -0.01 -0.04 0.89 1.23 3kscA1 ARG 323 H 0.07 0.17 -0.06 -0.55 8.46 8.09 3kscA1 ARG 323 HA 0.01 0.34 0.91 -0.75 4.34 4.85 3kscA1 ARG 323 HB2 -0.00 0.04 -0.04 -0.04 1.90 1.86 3kscA1 ARG 323 HB3 0.23 -0.09 -0.28 -0.04 1.80 1.62 3kscA1 ARG 323 HG2 0.07 0.02 -0.45 -0.04 1.67 1.26 3kscA1 ARG 323 HG3 0.12 -0.07 -0.12 -0.04 1.67 1.56 3kscA1 ARG 323 HD2 0.27 0.05 -0.05 -0.04 3.22 3.44 3kscA1 ARG 323 HD3 0.11 -0.05 -0.05 -0.04 3.22 3.19 3kscA1 LEU 324 H 0.02 0.53 0.31 -0.55 8.37 8.69 3kscA1 LEU 324 HA 0.02 0.12 0.75 -0.75 4.35 4.48 3kscA1 LEU 324 HB2 0.02 0.06 -0.21 -0.04 1.64 1.46 3kscA1 LEU 324 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.56 3kscA1 LEU 324 HG 0.01 -0.06 0.07 -0.04 1.64 1.62 3kscA1 LEU 324 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 3kscA1 LEU 324 HD23 0.01 -0.02 -0.26 -0.04 0.89 0.58 3kscA1 ASN 325 H 0.01 0.18 0.14 -0.55 8.53 8.31 3kscA1 ASN 325 HA -0.01 0.17 0.78 -0.75 4.76 4.95 3kscA1 ASN 325 HB2 -0.01 -0.01 -0.01 -0.04 2.88 2.81 3kscA1 ASN 325 HB3 -0.01 0.02 0.06 -0.04 2.79 2.81 3kscA1 ASN 325 HD21 -0.05 0.41 -0.20 -0.04 7.03 7.15 3kscA1 ASN 325 HD22 -0.02 -0.09 -0.27 -0.04 7.74 7.32 3kscA1 ILE 326 H -0.00 0.72 0.27 -0.55 8.25 8.69 3kscA1 ILE 326 HA -0.02 0.20 0.85 -0.75 4.18 4.46 3kscA1 ILE 326 HB -0.01 -0.01 0.08 -0.04 1.89 1.91 3kscA1 ILE 326 HG12 0.14 0.16 -0.02 -0.04 1.49 1.73 3kscA1 ILE 326 HG13 -0.03 -0.03 -0.08 -0.04 1.21 1.03 3kscA1 ILE 326 HG23 0.01 0.00 -0.31 -0.04 0.93 0.60 3kscA1 ILE 326 HD13 0.01 -0.02 -0.17 -0.04 0.88 0.66 3kscA1 GLY 327 H -0.06 0.01 -0.17 -0.55 8.43 7.66 3kscA1 GLY 327 HA2 -0.20 0.17 0.63 -0.51 4.01 4.10 3kscA1 GLY 327 HA3 -0.08 0.04 0.32 -0.51 4.01 3.78 3kscA1 PRO 328 HA -0.02 0.11 0.21 -0.51 4.44 4.22 3kscA1 PRO 328 HB2 -0.02 0.03 -0.06 -0.04 2.28 2.18 3kscA1 PRO 328 HB3 -0.02 0.03 0.06 -0.04 2.02 2.05 3kscA1 PRO 328 HG2 -0.00 0.03 0.03 -0.04 2.03 2.05 3kscA1 PRO 328 HG3 0.02 0.05 0.05 -0.04 2.03 2.10 3kscA1 PRO 328 HD2 -0.03 0.10 0.10 -0.04 3.68 3.81 3kscA1 PRO 328 HD3 -0.03 0.14 0.19 -0.04 3.65 3.89 3kscA1 SER 329 H -0.03 0.00 -0.53 -0.55 8.46 7.35 3kscA1 SER 329 HA -0.03 0.17 0.57 -0.75 4.49 4.45 3kscA1 SER 329 HB2 -0.02 0.00 0.08 -0.04 3.95 3.97 3kscA1 SER 329 HB3 -0.02 -0.06 -0.02 -0.04 3.93 3.79 3kscA1 SER 330 H -0.03 0.40 -0.29 -0.55 8.46 8.00 3kscA1 SER 330 HA -0.01 0.07 0.72 -0.75 4.49 4.51 3kscA1 SER 330 HB2 -0.01 -0.01 0.07 -0.04 3.95 3.96 3kscA1 SER 330 HB3 -0.02 0.05 0.02 -0.04 3.93 3.94 3kscA1 SER 331 H -0.01 0.08 0.12 -0.55 8.46 8.10 3kscA1 SER 331 HA -0.01 0.14 0.63 -0.75 4.49 4.49 3kscA1 SER 331 HB2 -0.00 -0.05 0.14 -0.04 3.95 4.00 3kscA1 SER 331 HB3 0.00 0.07 0.04 -0.04 3.93 4.00 3kscA1 PRO 332 HA 0.01 0.05 0.43 -0.51 4.44 4.43 3kscA1 PRO 332 HB2 0.08 -0.10 -0.32 -0.04 2.28 1.90 3kscA1 PRO 332 HB3 0.04 0.02 -0.02 -0.04 2.02 2.03 3kscA1 PRO 332 HG2 -0.03 -0.04 -0.00 -0.04 2.03 1.92 3kscA1 PRO 332 HG3 -0.06 0.12 0.01 -0.04 2.03 2.06 3kscA1 PRO 332 HD2 0.01 0.03 0.16 -0.04 3.68 3.83 3kscA1 PRO 332 HD3 -0.03 0.29 0.32 -0.04 3.65 4.19 3kscA1 ASP 333 H 0.01 0.50 0.52 -0.55 8.40 8.88 3kscA1 ASP 333 HA -0.00 0.10 0.69 -0.75 4.63 4.67 3kscA1 ASP 333 HB2 -0.03 0.00 0.09 -0.04 2.71 2.73 3kscA1 ASP 333 HB3 -0.05 -0.02 0.08 -0.04 2.70 2.67 3kscA1 ILE 334 H 0.05 0.38 0.20 -0.55 8.25 8.34 3kscA1 ILE 334 HA 0.07 0.18 0.77 -0.75 4.18 4.46 3kscA1 ILE 334 HB 0.11 -0.06 0.06 -0.04 1.89 1.96 3kscA1 ILE 334 HG12 0.05 0.08 0.04 -0.04 1.49 1.62 3kscA1 ILE 334 HG13 0.00 0.02 -0.61 -0.04 1.21 0.58 3kscA1 ILE 334 HG23 0.11 -0.03 -0.14 -0.04 0.93 0.82 3kscA1 ILE 334 HD13 0.04 -0.04 -0.06 -0.04 0.88 0.78 3kscA1 TYR 335 H 0.13 0.26 0.13 -0.55 8.29 8.26 3kscA1 TYR 335 HA 0.01 0.27 0.97 -0.75 4.56 5.06 3kscA1 TYR 335 HB2 0.02 0.05 0.00 -0.04 3.06 3.09 3kscA1 TYR 335 HB3 0.02 -0.00 0.11 -0.04 2.98 3.07 3kscA1 TYR 335 HD2 0.02 0.08 -0.03 -0.04 7.15 7.18 3kscA1 TYR 335 HE2 0.05 -0.01 -0.11 -0.04 6.85 6.75 3kscA1 ASN 336 H -0.18 0.81 0.27 -0.55 8.53 8.89 3kscA1 ASN 336 HA -0.33 0.26 0.97 -0.75 4.76 4.90 3kscA1 ASN 336 HB2 -0.15 -0.00 -0.04 -0.04 2.88 2.65 3kscA1 ASN 336 HB3 -0.26 -0.17 0.19 -0.04 2.79 2.51 3kscA1 ASN 336 HD21 -0.92 0.08 -0.02 -0.04 7.03 6.13 3kscA1 ASN 336 HD22 -0.20 -0.06 -0.01 -0.04 7.74 7.43 3kscA1 PRO 337 HA -0.18 0.08 0.31 -0.51 4.44 4.14 3kscA1 PRO 337 HB2 -0.06 0.04 -0.00 -0.04 2.28 2.21 3kscA1 PRO 337 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 3kscA1 PRO 337 HG2 -0.10 0.05 0.08 -0.04 2.03 2.03 3kscA1 PRO 337 HG3 -0.24 0.06 0.07 -0.04 2.03 1.88 3kscA1 PRO 337 HD2 -0.21 0.09 0.21 -0.04 3.68 3.73 3kscA1 PRO 337 HD3 -0.48 0.30 0.18 -0.04 3.65 3.60 3kscA1 GLU 338 H -0.20 0.01 -0.61 -0.55 8.60 7.24 3kscA1 GLU 338 HA 0.08 0.24 0.86 -0.75 4.29 4.72 3kscA1 GLU 338 HB2 -0.16 -0.02 0.03 -0.04 2.09 1.90 3kscA1 GLU 338 HB3 -0.07 0.04 0.18 -0.04 1.99 2.10 3kscA1 GLU 338 HG2 -0.03 -0.08 -0.16 -0.04 2.34 2.03 3kscA1 GLU 338 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.29 3kscA1 ALA 339 H -0.39 0.56 -0.04 -0.55 8.40 7.98 3kscA1 ALA 339 HA -0.30 0.15 0.76 -0.75 4.34 4.20 3kscA1 ALA 339 HB3 -0.27 0.00 -0.22 -0.04 1.41 0.88 3kscA1 GLY 340 H -0.34 0.38 0.33 -0.55 8.43 8.24 3kscA1 GLY 340 HA2 -0.15 0.00 0.21 -0.51 4.01 3.56 3kscA1 GLY 340 HA3 -0.12 0.47 0.90 -0.51 4.01 4.75 3kscA1 ARG 341 H 0.07 0.37 0.35 -0.55 8.46 8.70 3kscA1 ARG 341 HA 0.16 0.24 0.90 -0.75 4.34 4.89 3kscA1 ARG 341 HB2 0.09 0.07 0.07 -0.04 1.90 2.09 3kscA1 ARG 341 HB3 0.24 -0.00 0.04 -0.04 1.80 2.04 3kscA1 ARG 341 HG2 0.09 -0.03 -0.10 -0.04 1.67 1.60 3kscA1 ARG 341 HG3 0.07 -0.08 0.07 -0.04 1.67 1.69 3kscA1 ARG 341 HD2 0.05 -0.05 -0.12 -0.04 3.22 3.06 3kscA1 ARG 341 HD3 0.06 0.04 -0.21 -0.04 3.22 3.07 3kscA1 ILE 342 H 0.10 0.56 0.39 -0.55 8.25 8.75 3kscA1 ILE 342 HA 0.01 0.33 1.08 -0.75 4.18 4.84 3kscA1 ILE 342 HB 0.06 -0.10 0.12 -0.04 1.89 1.93 3kscA1 ILE 342 HG12 0.24 -0.08 -0.31 -0.04 1.49 1.30 3kscA1 ILE 342 HG13 0.54 0.00 -0.13 -0.04 1.21 1.58 3kscA1 ILE 342 HG23 -0.05 -0.00 -0.17 -0.04 0.93 0.68 3kscA1 ILE 342 HD13 0.24 0.07 -0.05 -0.04 0.88 1.10 3kscA1 LYS 343 H -0.00 0.81 0.36 -0.55 8.42 9.04 3kscA1 LYS 343 HA -0.01 -0.05 0.88 -0.75 4.32 4.40 3kscA1 LYS 343 HB2 0.03 -0.01 -0.10 -0.04 1.87 1.75 3kscA1 LYS 343 HB3 0.02 0.04 0.10 -0.04 1.79 1.92 3kscA1 LYS 343 HG2 -0.00 0.01 0.16 -0.04 1.46 1.58 3kscA1 LYS 343 HG3 -0.00 0.04 -0.24 -0.04 1.46 1.22 3kscA1 LYS 343 HD2 -0.00 -0.09 -0.14 -0.04 1.69 1.42 3kscA1 LYS 343 HD3 -0.01 0.12 -0.22 -0.04 1.68 1.54 3kscA1 LYS 343 HE2 -0.01 -0.05 -0.01 -0.04 2.99 2.89 3kscA1 LYS 343 HE3 -0.00 -0.05 -0.04 -0.04 2.99 2.85 3kscA1 THR 344 H -0.03 0.18 0.20 -0.55 8.28 8.08 3kscA1 THR 344 HA -0.04 0.23 1.23 -0.75 4.39 5.06 3kscA1 THR 344 HB -0.05 0.09 0.02 -0.04 4.32 4.34 3kscA1 THR 344 HG23 -0.09 -0.02 -0.13 -0.04 1.22 0.94 3kscA1 VAL 345 H -0.02 0.78 0.36 -0.55 8.24 8.80 3kscA1 VAL 345 HA -0.00 0.13 0.94 -0.75 4.13 4.44 3kscA1 VAL 345 HB 0.01 0.04 -0.06 -0.04 2.12 2.06 3kscA1 VAL 345 HG13 0.01 0.00 0.08 -0.04 0.97 1.03 3kscA1 VAL 345 HG23 0.02 0.01 -0.08 -0.04 0.95 0.86 3kscA1 THR 346 H -0.00 0.09 0.13 -0.55 8.28 7.95 3kscA1 THR 346 HA 0.01 0.34 1.02 -0.75 4.39 5.01 3kscA1 THR 346 HB 0.00 0.27 0.37 -0.04 4.32 4.92 3kscA1 THR 346 HG23 -0.02 0.01 -0.14 -0.04 1.22 1.04 3kscA1 SER 347 H 0.02 0.49 0.19 -0.55 8.46 8.62 3kscA1 SER 347 HA 0.04 0.22 0.30 -0.75 4.49 4.30 3kscA1 SER 347 HB2 0.06 0.03 0.06 -0.04 3.95 4.06 3kscA1 SER 347 HB3 0.06 0.00 -0.11 -0.04 3.93 3.84 3kscA1 LEU 348 H 0.01 0.04 -0.26 -0.55 8.37 7.62 3kscA1 LEU 348 HA 0.02 0.14 0.57 -0.75 4.35 4.33 3kscA1 LEU 348 HB2 0.00 -0.03 -0.01 -0.04 1.64 1.56 3kscA1 LEU 348 HB3 0.00 0.06 0.03 -0.04 1.64 1.69 3kscA1 LEU 348 HG 0.00 -0.08 0.01 -0.04 1.64 1.53 3kscA1 LEU 348 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.89 3kscA1 LEU 348 HD23 0.01 0.02 -0.05 -0.04 0.89 0.82 3kscA1 ASP 349 H 0.01 0.05 -0.26 -0.55 8.40 7.65 3kscA1 ASP 349 HA 0.01 0.14 0.68 -0.75 4.63 4.71 3kscA1 ASP 349 HB2 0.01 0.04 0.16 -0.04 2.71 2.87 3kscA1 ASP 349 HB3 0.01 0.03 0.08 -0.04 2.70 2.77 3kscA1 LEU 350 H 0.02 0.42 -0.05 -0.55 8.37 8.21 3kscA1 LEU 350 HA 0.01 0.21 0.82 -0.75 4.35 4.65 3kscA1 LEU 350 HB2 0.02 0.01 -0.21 -0.04 1.64 1.41 3kscA1 LEU 350 HB3 0.02 0.00 0.06 -0.04 1.64 1.68 3kscA1 LEU 350 HG 0.01 -0.12 -0.15 -0.04 1.64 1.35 3kscA1 LEU 350 HD13 0.02 0.01 -0.28 -0.04 0.93 0.63 3kscA1 LEU 350 HD23 0.02 0.00 -0.21 -0.04 0.89 0.66 3kscA1 PRO 351 HA 0.06 0.22 0.34 -0.51 4.44 4.56 3kscA1 PRO 351 HB2 0.02 -0.01 0.06 -0.04 2.28 2.31 3kscA1 PRO 351 HB3 0.06 0.03 0.11 -0.04 2.02 2.18 3kscA1 PRO 351 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 3kscA1 PRO 351 HG3 0.02 0.14 0.02 -0.04 2.03 2.17 3kscA1 PRO 351 HD2 0.00 0.06 0.17 -0.04 3.68 3.87 3kscA1 PRO 351 HD3 0.01 0.34 -0.16 -0.04 3.65 3.80 3kscA1 VAL 352 H -0.00 0.21 -0.22 -0.55 8.24 7.68 3kscA1 VAL 352 HA -0.09 0.06 0.47 -0.75 4.13 3.82 3kscA1 VAL 352 HB -0.12 0.05 0.07 -0.04 2.12 2.07 3kscA1 VAL 352 HG13 -0.00 0.00 -0.14 -0.04 0.97 0.79 3kscA1 VAL 352 HG23 -0.18 0.00 0.03 -0.04 0.95 0.76 3kscA1 LEU 353 H 0.06 0.65 -0.23 -0.55 8.37 8.30 3kscA1 LEU 353 HA 0.08 0.01 0.42 -0.75 4.35 4.11 3kscA1 LEU 353 HB2 0.05 0.35 0.06 -0.04 1.64 2.06 3kscA1 LEU 353 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.57 3kscA1 LEU 353 HG 0.05 0.33 -0.02 -0.04 1.64 1.95 3kscA1 LEU 353 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.76 3kscA1 LEU 353 HD23 0.03 -0.04 -0.20 -0.04 0.89 0.65 3kscA1 ARG 354 H 0.18 0.54 -0.21 -0.55 8.46 8.42 3kscA1 ARG 354 HA 0.07 -0.02 0.52 -0.75 4.34 4.15 3kscA1 ARG 354 HB2 0.04 -0.05 0.10 -0.04 1.90 1.96 3kscA1 ARG 354 HB3 0.13 0.08 0.16 -0.04 1.80 2.13 3kscA1 ARG 354 HG2 0.52 0.06 0.01 -0.04 1.67 2.23 3kscA1 ARG 354 HG3 -0.09 0.01 -0.37 -0.04 1.67 1.18 3kscA1 ARG 354 HD2 0.01 -0.05 -0.00 -0.04 3.22 3.14 3kscA1 ARG 354 HD3 0.15 0.02 0.02 -0.04 3.22 3.37 3kscA1 TRP 355 H 0.54 0.34 -0.26 -0.55 7.97 8.04 3kscA1 TRP 355 HA 0.01 0.10 0.57 -0.75 4.62 4.54 3kscA1 TRP 355 HB2 0.02 0.17 0.16 -0.04 3.23 3.53 3kscA1 TRP 355 HB3 0.02 -0.02 0.05 -0.04 3.23 3.23 3kscA1 TRP 355 HD1 0.00 -0.04 0.04 -0.04 7.22 7.18 3kscA1 TRP 355 HE1 -0.01 -0.01 -0.01 -0.04 10.20 10.13 3kscA1 TRP 355 HE3 0.02 0.01 0.01 -0.04 7.59 7.59 3kscA1 TRP 355 HZ2 -0.01 0.03 0.01 -0.04 7.44 7.43 3kscA1 TRP 355 HZ3 0.01 0.02 -0.00 -0.04 7.13 7.12 3kscA1 TRP 355 HH2 -0.00 0.04 0.01 -0.04 7.19 7.19 3kscA1 LEU 356 H 0.20 0.19 -0.13 -0.55 8.37 8.09 3kscA1 LEU 356 HA 0.11 0.08 0.48 -0.75 4.35 4.26 3kscA1 LEU 356 HB2 0.08 0.00 0.04 -0.04 1.64 1.72 3kscA1 LEU 356 HB3 0.05 -0.01 -0.07 -0.04 1.64 1.57 3kscA1 LEU 356 HG 0.07 -0.06 -0.10 -0.04 1.64 1.52 3kscA1 LEU 356 HD13 0.10 -0.02 -0.13 -0.04 0.93 0.85 3kscA1 LEU 356 HD23 0.01 -0.03 -0.24 -0.04 0.89 0.59 3kscA1 LYS 357 H 0.08 0.23 -0.43 -0.55 8.42 7.76 3kscA1 LYS 357 HA 0.04 -0.10 0.28 -0.75 4.32 3.78 3kscA1 LYS 357 HB2 0.02 0.15 0.09 -0.04 1.87 2.09 3kscA1 LYS 357 HB3 0.02 -0.08 0.18 -0.04 1.79 1.87 3kscA1 LYS 357 HG2 0.01 0.20 -0.14 -0.04 1.46 1.50 3kscA1 LYS 357 HG3 0.00 -0.02 -0.06 -0.04 1.46 1.34 3kscA1 LYS 357 HD2 -0.00 -0.01 0.07 -0.04 1.69 1.70 3kscA1 LYS 357 HD3 0.00 -0.14 0.09 -0.04 1.68 1.59 3kscA1 LYS 357 HE2 -0.05 0.14 0.07 -0.04 2.99 3.11 3kscA1 LYS 357 HE3 -0.04 -0.00 0.04 -0.04 2.99 2.94 3kscA1 LEU 358 H 0.05 0.25 -0.13 -0.55 8.37 8.00 3kscA1 LEU 358 HA 0.04 0.27 0.75 -0.75 4.35 4.65 3kscA1 LEU 358 HB2 0.05 -0.10 -0.15 -0.04 1.64 1.39 3kscA1 LEU 358 HB3 0.07 -0.00 -0.04 -0.04 1.64 1.62 3kscA1 LEU 358 HG 0.03 0.22 -0.45 -0.04 1.64 1.40 3kscA1 LEU 358 HD13 0.00 -0.03 -0.25 -0.04 0.93 0.61 3kscA1 LEU 358 HD23 0.03 0.02 -0.04 -0.04 0.89 0.85 3kscA1 SER 359 H 0.06 0.57 0.38 -0.55 8.46 8.92 3kscA1 SER 359 HA 0.04 0.08 0.44 -0.75 4.49 4.29 3kscA1 SER 359 HB2 0.01 0.09 0.34 -0.04 3.95 4.34 3kscA1 SER 359 HB3 0.02 0.01 0.26 -0.04 3.93 4.18 3kscA1 ALA 360 H -0.01 0.52 0.38 -0.55 8.40 8.75 3kscA1 ALA 360 HA -0.08 0.31 0.94 -0.75 4.34 4.75 3kscA1 ALA 360 HB3 -0.11 -0.00 -0.10 -0.04 1.41 1.15 3kscA1 GLU 361 H -0.15 0.59 0.34 -0.55 8.60 8.83 3kscA1 GLU 361 HA -0.07 0.18 1.01 -0.75 4.29 4.67 3kscA1 GLU 361 HB2 -0.05 0.00 -0.12 -0.04 2.09 1.88 3kscA1 GLU 361 HB3 0.00 -0.04 0.08 -0.04 1.99 1.99 3kscA1 GLU 361 HG2 -0.00 -0.00 -0.34 -0.04 2.34 1.96 3kscA1 GLU 361 HG3 -0.06 -0.01 -0.15 -0.04 2.34 2.08 3kscA1 HIS 362 H -0.04 0.90 0.42 -0.55 8.41 9.14 3kscA1 HIS 362 HA -0.46 0.23 1.20 -0.75 4.63 4.85 3kscA1 HIS 362 HB2 -0.24 -0.07 0.05 -0.04 3.26 2.97 3kscA1 HIS 362 HB3 -0.13 0.08 0.25 -0.04 3.20 3.35 3kscA1 HIS 362 HD2 -0.47 -0.06 -0.04 -0.04 6.97 6.35 3kscA1 HIS 362 HE1 -0.04 -0.07 -0.10 -0.04 7.75 7.50 3kscA1 GLY 363 H -1.39 0.59 0.37 -0.55 8.43 7.45 3kscA1 GLY 363 HA2 -0.28 0.32 1.21 -0.51 4.01 4.75 3kscA1 GLY 363 HA3 -0.71 -0.04 0.25 -0.51 4.01 3.00 3kscA1 SER 364 H -0.04 0.66 0.41 -0.55 8.46 8.93 3kscA1 SER 364 HA -0.06 0.30 1.08 -0.75 4.49 5.05 3kscA1 SER 364 HB2 -0.03 0.02 -0.05 -0.04 3.95 3.85 3kscA1 SER 364 HB3 0.05 -0.13 0.19 -0.04 3.93 4.00 3kscA1 LEU 365 H 0.16 0.70 0.35 -0.55 8.37 9.04 3kscA1 LEU 365 HA 0.04 0.32 1.16 -0.75 4.35 5.11 3kscA1 LEU 365 HB2 0.26 -0.09 0.09 -0.04 1.64 1.86 3kscA1 LEU 365 HB3 0.06 0.16 -0.05 -0.04 1.64 1.77 3kscA1 LEU 365 HG 0.32 -0.07 -0.35 -0.04 1.64 1.50 3kscA1 LEU 365 HD13 -0.13 0.00 -0.23 -0.04 0.93 0.53 3kscA1 LEU 365 HD23 0.05 0.05 -0.23 -0.04 0.89 0.73 3kscA1 HIS 366 H -0.03 0.80 0.27 -0.55 8.41 8.90 3kscA1 HIS 366 HA 0.03 0.21 0.63 -0.75 4.63 4.75 3kscA1 HIS 366 HB2 -0.02 0.01 -0.00 -0.04 3.26 3.21 3kscA1 HIS 366 HB3 0.00 -0.02 0.11 -0.04 3.20 3.25 3kscA1 HIS 366 HD2 -0.02 0.03 -0.24 -0.04 6.97 6.69 3kscA1 HIS 366 HE1 0.11 -0.05 -0.14 -0.04 7.75 7.62 3kscA1 LYS 367 H 0.08 0.15 0.23 -0.55 8.42 8.33 3kscA1 LYS 367 HA 0.03 0.10 0.31 -0.75 4.32 4.01 3kscA1 LYS 367 HB2 0.02 -0.07 -0.19 -0.04 1.87 1.60 3kscA1 LYS 367 HB3 0.02 -0.05 0.09 -0.04 1.79 1.80 3kscA1 LYS 367 HG2 0.00 -0.01 -0.27 -0.04 1.46 1.15 3kscA1 LYS 367 HG3 0.00 0.04 -0.23 -0.04 1.46 1.22 3kscA1 LYS 367 HD2 0.01 -0.14 -0.32 -0.04 1.69 1.20 3kscA1 LYS 367 HD3 0.00 -0.03 -0.10 -0.04 1.68 1.51 3kscA1 LYS 367 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.85 3kscA1 LYS 367 HE3 -0.00 0.08 -0.18 -0.04 2.99 2.85 3kscA1 ASN 368 H -0.02 0.47 0.25 -0.55 8.53 8.68 3kscA1 ASN 368 HA -0.05 0.08 0.40 -0.75 4.76 4.44 3kscA1 ASN 368 HB2 -0.01 0.17 -0.16 -0.04 2.88 2.84 3kscA1 ASN 368 HB3 -0.03 -0.09 0.22 -0.04 2.79 2.86 3kscA1 ASN 368 HD21 -0.01 -0.03 -0.05 -0.04 7.03 6.90 3kscA1 ASN 368 HD22 -0.01 0.02 -0.09 -0.04 7.74 7.62 3kscA1 ALA 369 H -0.01 0.36 -0.54 -0.55 8.40 7.66 3kscA1 ALA 369 HA -0.08 0.21 0.80 -0.75 4.34 4.52 3kscA1 ALA 369 HB3 -0.08 0.00 0.12 -0.04 1.41 1.41 3kscA1 MET 370 H -0.12 0.58 0.32 -0.55 8.47 8.70 3kscA1 MET 370 HA -0.23 0.10 0.83 -0.75 4.52 4.46 3kscA1 MET 370 HB2 -0.22 0.25 0.19 -0.04 2.15 2.33 3kscA1 MET 370 HB3 -0.16 -0.11 0.01 -0.04 2.03 1.73 3kscA1 MET 370 HG2 -0.09 0.04 -0.06 -0.04 2.63 2.48 3kscA1 MET 370 HG3 -0.09 -0.07 -0.19 -0.04 2.56 2.17 3kscA1 MET 370 HE3 -0.07 0.01 -0.18 -0.04 2.10 1.82 3kscA1 PHE 371 H -0.61 0.22 0.21 -0.55 8.34 7.61 3kscA1 PHE 371 HA -0.42 0.25 1.04 -0.75 4.62 4.74 3kscA1 PHE 371 HB2 -1.72 0.09 0.04 -0.04 3.15 1.51 3kscA1 PHE 371 HB3 -0.60 -0.09 -0.02 -0.04 3.06 2.30 3kscA1 PHE 371 HD2 0.01 0.16 -0.24 -0.04 7.28 7.17 3kscA1 PHE 371 HE2 -0.03 0.01 -0.28 -0.04 7.38 7.04 3kscA1 PHE 371 HZ -0.03 -0.01 -0.25 -0.04 7.32 6.98 3kscA1 VAL 372 H -0.12 0.52 0.15 -0.55 8.24 8.24 3kscA1 VAL 372 HA 0.06 0.01 0.23 -0.75 4.13 3.67 3kscA1 VAL 372 HB 0.10 -0.05 0.05 -0.04 2.12 2.18 3kscA1 VAL 372 HG13 0.04 0.02 -0.25 -0.04 0.97 0.74 3kscA1 VAL 372 HG23 0.17 0.12 0.06 -0.04 0.95 1.25 3kscA1 PRO 373 HA 0.18 0.31 0.55 -0.51 4.44 4.97 3kscA1 PRO 373 HB2 0.10 -0.06 -0.02 -0.04 2.28 2.26 3kscA1 PRO 373 HB3 0.08 0.03 -0.00 -0.04 2.02 2.08 3kscA1 PRO 373 HG2 0.04 0.03 0.01 -0.04 2.03 2.07 3kscA1 PRO 373 HG3 0.05 0.04 0.03 -0.04 2.03 2.11 3kscA1 PRO 373 HD2 0.08 0.03 0.14 -0.04 3.68 3.89 3kscA1 PRO 373 HD3 0.05 0.12 0.15 -0.04 3.65 3.93 3kscA1 HIS 374 H 0.01 0.46 0.46 -0.55 8.41 8.80 3kscA1 HIS 374 HA 0.08 0.06 0.69 -0.75 4.63 4.71 3kscA1 HIS 374 HB2 -0.01 0.09 0.04 -0.04 3.26 3.35 3kscA1 HIS 374 HB3 0.17 0.06 -0.21 -0.04 3.20 3.18 3kscA1 HIS 374 HD2 0.25 0.55 -0.01 -0.04 6.97 7.72 3kscA1 HIS 374 HE1 -0.15 -0.07 -0.21 -0.04 7.75 7.28 3kscA1 TYR 375 H -0.20 0.44 0.30 -0.55 8.29 8.28 3kscA1 TYR 375 HA -0.05 0.28 0.74 -0.75 4.56 4.77 3kscA1 TYR 375 HB2 0.04 -0.03 -0.18 -0.04 3.06 2.84 3kscA1 TYR 375 HB3 0.02 0.02 -0.34 -0.04 2.98 2.64 3kscA1 TYR 375 HD2 0.04 0.02 -0.38 -0.04 7.15 6.80 3kscA1 TYR 375 HE2 0.04 -0.01 -0.12 -0.04 6.85 6.72 3kscA1 ASN 376 H 0.18 0.27 0.12 -0.55 8.53 8.55 3kscA1 ASN 376 HA 0.03 0.22 0.99 -0.75 4.76 5.25 3kscA1 ASN 376 HB2 0.08 0.11 0.16 -0.04 2.88 3.19 3kscA1 ASN 376 HB3 0.05 -0.11 -0.03 -0.04 2.79 2.66 3kscA1 ASN 376 HD21 0.05 -0.02 -0.19 -0.04 7.03 6.83 3kscA1 ASN 376 HD22 0.04 0.12 -0.07 -0.04 7.74 7.79 3kscA1 LEU 377 H 0.02 0.68 0.27 -0.55 8.37 8.80 3kscA1 LEU 377 HA 0.27 0.06 0.35 -0.75 4.35 4.27 3kscA1 LEU 377 HB2 0.03 -0.04 0.16 -0.04 1.64 1.74 3kscA1 LEU 377 HB3 0.07 0.02 -0.04 -0.04 1.64 1.65 3kscA1 LEU 377 HG 0.14 0.01 -0.04 -0.04 1.64 1.71 3kscA1 LEU 377 HD13 -0.13 -0.01 -0.36 -0.04 0.93 0.38 3kscA1 LEU 377 HD23 0.01 -0.00 -0.07 -0.04 0.89 0.78 3kscA1 ASN 378 H 0.05 0.04 -0.17 -0.55 8.53 7.90 3kscA1 ASN 378 HA 0.04 0.25 0.82 -0.75 4.76 5.11 3kscA1 ASN 378 HB2 0.02 0.04 0.12 -0.04 2.88 3.02 3kscA1 ASN 378 HB3 0.03 0.03 -0.21 -0.04 2.79 2.60 3kscA1 ASN 378 HD21 0.00 0.21 0.00 -0.04 7.03 7.21 3kscA1 ASN 378 HD22 0.01 0.02 -0.01 -0.04 7.74 7.71 3kscA1 ALA 379 H 0.04 0.30 -0.10 -0.55 8.40 8.10 3kscA1 ALA 379 HA 0.02 0.18 0.48 -0.75 4.34 4.25 3kscA1 ALA 379 HB3 0.02 0.00 -0.25 -0.04 1.41 1.14 3kscA1 ASN 380 H 0.00 0.20 0.16 -0.55 8.53 8.35 3kscA1 ASN 380 HA -0.03 0.17 0.80 -0.75 4.76 4.95 3kscA1 ASN 380 HB2 -0.01 0.06 0.11 -0.04 2.88 3.00 3kscA1 ASN 380 HB3 -0.05 0.01 0.00 -0.04 2.79 2.71 3kscA1 ASN 380 HD21 -0.02 0.09 0.04 -0.04 7.03 7.10 3kscA1 ASN 380 HD22 -0.02 0.34 0.17 -0.04 7.74 8.18 3kscA1 SER 381 H -0.04 0.58 0.18 -0.55 8.46 8.64 3kscA1 SER 381 HA 0.03 0.42 0.99 -0.75 4.49 5.17 3kscA1 SER 381 HB2 -0.01 0.00 0.06 -0.04 3.95 3.96 3kscA1 SER 381 HB3 0.01 -0.04 -0.20 -0.04 3.93 3.66 3kscA1 ILE 382 H 0.09 0.68 0.21 -0.55 8.25 8.67 3kscA1 ILE 382 HA -0.04 0.17 0.91 -0.75 4.18 4.47 3kscA1 ILE 382 HB 0.22 -0.07 0.15 -0.04 1.89 2.14 3kscA1 ILE 382 HG12 0.06 0.08 -0.14 -0.04 1.49 1.44 3kscA1 ILE 382 HG13 0.05 0.00 -0.14 -0.04 1.21 1.09 3kscA1 ILE 382 HG23 0.01 -0.01 -0.23 -0.04 0.93 0.66 3kscA1 ILE 382 HD13 -0.06 0.02 -0.25 -0.04 0.88 0.55 3kscA1 ILE 383 H -0.03 0.81 0.17 -0.55 8.25 8.64 3kscA1 ILE 383 HA 0.05 0.14 0.86 -0.75 4.18 4.48 3kscA1 ILE 383 HB -0.04 -0.02 0.09 -0.04 1.89 1.88 3kscA1 ILE 383 HG12 -0.02 -0.02 -0.20 -0.04 1.49 1.20 3kscA1 ILE 383 HG13 -0.03 0.02 -0.22 -0.04 1.21 0.95 3kscA1 ILE 383 HG23 -0.03 -0.01 -0.30 -0.04 0.93 0.54 3kscA1 ILE 383 HD13 -0.04 0.00 -0.19 -0.04 0.88 0.61 3kscA1 TYR 384 H 0.14 0.65 0.26 -0.55 8.29 8.79 3kscA1 TYR 384 HA 0.02 0.26 0.93 -0.75 4.56 5.02 3kscA1 TYR 384 HB2 0.05 -0.03 -0.09 -0.04 3.06 2.95 3kscA1 TYR 384 HB3 0.04 0.05 0.18 -0.04 2.98 3.20 3kscA1 TYR 384 HD2 0.02 -0.05 -0.24 -0.04 7.15 6.85 3kscA1 TYR 384 HE2 0.33 0.03 -0.19 -0.04 6.85 6.98 3kscA1 ALA 385 H -0.22 0.78 0.20 -0.55 8.40 8.61 3kscA1 ALA 385 HA -0.19 0.04 0.49 -0.75 4.34 3.92 3kscA1 ALA 385 HB3 0.04 0.02 -0.28 -0.04 1.41 1.15 3kscA1 LEU 386 H -0.27 0.59 0.52 -0.55 8.37 8.66 3kscA1 LEU 386 HA -0.07 0.08 0.63 -0.75 4.35 4.23 3kscA1 LEU 386 HB2 -0.11 0.02 -0.20 -0.04 1.64 1.31 3kscA1 LEU 386 HB3 0.08 -0.01 -0.07 -0.04 1.64 1.60 3kscA1 LEU 386 HG 0.04 0.04 -0.08 -0.04 1.64 1.59 3kscA1 LEU 386 HD13 0.01 -0.00 -0.23 -0.04 0.93 0.67 3kscA1 LEU 386 HD23 0.45 0.01 -0.05 -0.04 0.89 1.25 3kscA1 LYS 387 H -0.20 0.47 0.33 -0.55 8.42 8.47 3kscA1 LYS 387 HA 0.01 0.15 0.83 -0.75 4.32 4.55 3kscA1 LYS 387 HB2 -0.04 -0.11 0.05 -0.04 1.87 1.73 3kscA1 LYS 387 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 3kscA1 LYS 387 HG2 0.04 0.09 0.05 -0.04 1.46 1.59 3kscA1 LYS 387 HG3 0.03 -0.01 -0.26 -0.04 1.46 1.19 3kscA1 LYS 387 HD2 0.03 -0.03 -0.05 -0.04 1.69 1.60 3kscA1 LYS 387 HD3 0.04 -0.00 -0.00 -0.04 1.68 1.67 3kscA1 LYS 387 HE2 0.06 0.04 -0.03 -0.04 2.99 3.02 3kscA1 LYS 387 HE3 0.06 -0.01 -0.06 -0.04 2.99 2.94 3kscA1 GLY 388 H 0.06 0.10 0.19 -0.55 8.43 8.23 3kscA1 GLY 388 HA2 0.10 -0.01 0.41 -0.51 4.01 4.00 3kscA1 GLY 388 HA3 0.17 0.27 0.47 -0.51 4.01 4.42 3kscA1 ARG 389 H 0.16 0.16 0.24 -0.55 8.46 8.47 3kscA1 ARG 389 HA 0.16 0.39 0.99 -0.75 4.34 5.12 3kscA1 ARG 389 HB2 0.02 -0.05 -0.04 -0.04 1.90 1.79 3kscA1 ARG 389 HB3 0.01 0.03 -0.04 -0.04 1.80 1.76 3kscA1 ARG 389 HG2 0.06 0.03 -0.11 -0.04 1.67 1.61 3kscA1 ARG 389 HG3 0.08 -0.15 -0.50 -0.04 1.67 1.06 3kscA1 ARG 389 HD2 0.02 0.03 -0.08 -0.04 3.22 3.16 3kscA1 ARG 389 HD3 0.04 0.02 -0.07 -0.04 3.22 3.17 3kscA1 ALA 390 H -0.22 0.44 0.27 -0.55 8.40 8.35 3kscA1 ALA 390 HA -0.35 0.02 0.74 -0.75 4.34 3.99 3kscA1 ALA 390 HB3 -1.24 0.02 -0.13 -0.04 1.41 0.02 3kscA1 ARG 391 H -0.23 0.90 0.34 -0.55 8.46 8.91 3kscA1 ARG 391 HA -0.08 0.21 0.75 -0.75 4.34 4.47 3kscA1 ARG 391 HB2 -0.11 -0.00 0.07 -0.04 1.90 1.82 3kscA1 ARG 391 HB3 -0.12 -0.03 0.09 -0.04 1.80 1.70 3kscA1 ARG 391 HG2 -0.08 -0.05 -0.11 -0.04 1.67 1.39 3kscA1 ARG 391 HG3 -0.08 -0.01 -0.08 -0.04 1.67 1.46 3kscA1 ARG 391 HD2 -0.08 0.00 -0.34 -0.04 3.22 2.76 3kscA1 ARG 391 HD3 -0.10 0.01 -0.16 -0.04 3.22 2.93 3kscA1 LEU 392 H 0.08 0.72 0.30 -0.55 8.37 8.92 3kscA1 LEU 392 HA -0.07 0.37 1.14 -0.75 4.35 5.03 3kscA1 LEU 392 HB2 0.20 -0.04 -0.03 -0.04 1.64 1.73 3kscA1 LEU 392 HB3 0.12 0.01 -0.15 -0.04 1.64 1.58 3kscA1 LEU 392 HG -0.12 0.11 -0.11 -0.04 1.64 1.48 3kscA1 LEU 392 HD13 -0.23 -0.03 -0.45 -0.04 0.93 0.17 3kscA1 LEU 392 HD23 -0.05 -0.01 -0.20 -0.04 0.89 0.59 3kscA1 GLN 393 H 0.02 0.60 0.29 -0.55 8.47 8.83 3kscA1 GLN 393 HA 0.09 0.33 0.78 -0.75 4.36 4.81 3kscA1 GLN 393 HB2 0.01 -0.05 0.08 -0.04 2.15 2.14 3kscA1 GLN 393 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 3kscA1 GLN 393 HG2 -0.05 0.05 -0.06 -0.04 2.40 2.30 3kscA1 GLN 393 HG3 -0.04 -0.04 -0.31 -0.04 2.39 1.96 3kscA1 GLN 393 HE21 -0.03 -0.01 -0.07 -0.04 6.97 6.82 3kscA1 GLN 393 HE22 -0.03 -0.01 -0.10 -0.04 7.69 7.52 3kscA1 VAL 394 H 0.19 0.40 0.22 -0.55 8.24 8.50 3kscA1 VAL 394 HA 0.08 0.41 1.03 -0.75 4.13 4.89 3kscA1 VAL 394 HB 0.09 0.06 0.04 -0.04 2.12 2.27 3kscA1 VAL 394 HG13 0.14 -0.04 -0.16 -0.04 0.97 0.87 3kscA1 VAL 394 HG23 0.23 -0.01 -0.23 -0.04 0.95 0.90 3kscA1 VAL 395 H 0.05 0.65 0.30 -0.55 8.24 8.69 3kscA1 VAL 395 HA -0.00 0.17 1.16 -0.75 4.13 4.70 3kscA1 VAL 395 HB -0.01 0.02 -0.12 -0.04 2.12 1.97 3kscA1 VAL 395 HG13 0.01 -0.02 -0.06 -0.04 0.97 0.85 3kscA1 VAL 395 HG23 -0.06 -0.04 -0.17 -0.04 0.95 0.64 3kscA1 ASN 396 H -0.14 0.35 0.21 -0.55 8.53 8.40 3kscA1 ASN 396 HA -0.94 0.24 0.75 -0.75 4.76 4.05 3kscA1 ASN 396 HB2 -0.56 -0.05 0.22 -0.04 2.88 2.44 3kscA1 ASN 396 HB3 -0.40 0.13 0.07 -0.04 2.79 2.55 3kscA1 ASN 396 HD21 -0.04 -0.02 -0.01 -0.04 7.03 6.93 3kscA1 ASN 396 HD22 -0.03 0.19 0.02 -0.04 7.74 7.88 3kscA1 CYS 397 H -0.32 0.20 0.16 -0.55 8.50 7.99 3kscA1 CYS 397 HA -0.15 0.19 0.44 -0.75 4.58 4.30 3kscA1 CYS 397 HB2 -0.09 0.03 0.14 -0.04 2.97 3.01 3kscA1 CYS 397 HB3 -0.13 0.06 0.09 -0.04 2.97 2.95 3kscA1 ASN 398 H -0.12 -0.01 -0.35 -0.55 8.53 7.50 3kscA1 ASN 398 HA -0.05 0.29 0.88 -0.75 4.76 5.13 3kscA1 ASN 398 HB2 -0.04 -0.06 0.06 -0.04 2.88 2.80 3kscA1 ASN 398 HB3 -0.03 0.05 0.15 -0.04 2.79 2.92 3kscA1 ASN 398 HD21 -0.03 0.01 -0.09 -0.04 7.03 6.88 3kscA1 ASN 398 HD22 -0.03 0.07 -0.06 -0.04 7.74 7.67 3kscA1 GLY 399 H -0.08 0.34 -0.32 -0.55 8.43 7.83 3kscA1 GLY 399 HA2 -0.04 0.08 0.25 -0.51 4.01 3.79 3kscA1 GLY 399 HA3 -0.03 0.09 0.36 -0.51 4.01 3.93 3kscA1 ASN 400 H -0.05 -0.11 -0.64 -0.55 8.53 7.18 3kscA1 ASN 400 HA -0.02 0.12 0.53 -0.75 4.76 4.64 3kscA1 ASN 400 HB2 -0.03 -0.12 0.01 -0.04 2.88 2.70 3kscA1 ASN 400 HB3 -0.01 0.10 -0.08 -0.04 2.79 2.77 3kscA1 ASN 400 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 3kscA1 ASN 400 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.66 3kscA1 THR 401 H -0.01 0.16 0.14 -0.55 8.28 8.02 3kscA1 THR 401 HA 0.01 0.17 0.82 -0.75 4.39 4.63 3kscA1 THR 401 HB -0.02 -0.03 0.21 -0.04 4.32 4.44 3kscA1 THR 401 HG23 -0.03 -0.02 -0.12 -0.04 1.22 1.01 3kscA1 VAL 402 H 0.06 0.41 0.30 -0.55 8.24 8.46 3kscA1 VAL 402 HA 0.06 0.24 0.44 -0.75 4.13 4.12 3kscA1 VAL 402 HB 0.14 -0.10 -0.25 -0.04 2.12 1.87 3kscA1 VAL 402 HG13 0.08 0.05 -0.05 -0.04 0.97 1.01 3kscA1 VAL 402 HG23 0.25 0.03 -0.18 -0.04 0.95 1.00 3kscA1 PHE 403 H 0.14 0.39 0.09 -0.55 8.34 8.41 3kscA1 PHE 403 HA 0.01 0.16 0.40 -0.75 4.62 4.42 3kscA1 PHE 403 HB2 0.01 0.03 -0.04 -0.04 3.15 3.11 3kscA1 PHE 403 HB3 0.01 -0.06 -0.02 -0.04 3.06 2.94 3kscA1 PHE 403 HD2 -0.01 0.11 -0.35 -0.04 7.28 6.98 3kscA1 PHE 403 HE2 -0.02 -0.03 -0.10 -0.04 7.38 7.19 3kscA1 PHE 403 HZ -0.01 0.11 -0.39 -0.04 7.32 6.99 3kscA1 ASP 404 H -1.00 0.16 -0.03 -0.55 8.40 6.98 3kscA1 ASP 404 HA -0.27 0.30 0.82 -0.75 4.63 4.72 3kscA1 ASP 404 HB2 -0.13 0.05 -0.20 -0.04 2.71 2.38 3kscA1 ASP 404 HB3 -0.20 -0.02 0.13 -0.04 2.70 2.56 3kscA1 GLY 405 H -0.45 0.54 0.26 -0.55 8.43 8.23 3kscA1 GLY 405 HA2 -0.18 0.08 0.50 -0.51 4.01 3.89 3kscA1 GLY 405 HA3 -0.33 0.03 0.41 -0.51 4.01 3.61 3kscA1 GLU 406 H -0.00 0.13 0.19 -0.55 8.60 8.38 3kscA1 GLU 406 HA 0.00 0.46 0.80 -0.75 4.29 4.80 3kscA1 GLU 406 HB2 -0.01 -0.01 0.05 -0.04 2.09 2.08 3kscA1 GLU 406 HB3 0.03 -0.02 0.13 -0.04 1.99 2.10 3kscA1 GLU 406 HG2 0.04 -0.04 -0.35 -0.04 2.34 1.95 3kscA1 GLU 406 HG3 -0.01 -0.02 -0.08 -0.04 2.34 2.19 3kscA1 LEU 407 H -0.01 0.60 0.34 -0.55 8.37 8.76 3kscA1 LEU 407 HA 0.10 0.14 0.76 -0.75 4.35 4.59 3kscA1 LEU 407 HB2 0.00 0.01 -0.08 -0.04 1.64 1.54 3kscA1 LEU 407 HB3 0.00 -0.05 0.07 -0.04 1.64 1.62 3kscA1 LEU 407 HG 0.16 0.03 -0.40 -0.04 1.64 1.39 3kscA1 LEU 407 HD13 0.03 0.03 -0.27 -0.04 0.93 0.68 3kscA1 LEU 407 HD23 0.09 -0.00 -0.22 -0.04 0.89 0.72 3kscA1 GLU 408 H 0.10 0.19 0.00 -0.55 8.60 8.34 3kscA1 GLU 408 HA 0.14 0.20 0.93 -0.75 4.29 4.81 3kscA1 GLU 408 HB2 0.07 -0.00 0.02 -0.04 2.09 2.14 3kscA1 GLU 408 HB3 0.07 -0.09 -0.06 -0.04 1.99 1.87 3kscA1 GLU 408 HG2 0.09 -0.08 -0.01 -0.04 2.34 2.29 3kscA1 GLU 408 HG3 0.08 0.29 -0.23 -0.04 2.34 2.43 3kscA1 ALA 409 H 0.10 0.38 0.11 -0.55 8.40 8.43 3kscA1 ALA 409 HA -0.05 -0.00 -0.02 -0.75 4.34 3.51 3kscA1 ALA 409 HB3 0.03 -0.03 -0.09 -0.04 1.41 1.28 3kscA1 GLY 410 H -0.25 0.83 0.31 -0.55 8.43 8.77 3kscA1 GLY 410 HA2 0.19 -0.03 0.33 -0.51 4.01 3.99 3kscA1 GLY 410 HA3 0.14 0.04 0.47 -0.51 4.01 4.16 3kscA1 ARG 411 H 0.00 0.26 -0.04 -0.55 8.46 8.13 3kscA1 ARG 411 HA 0.47 0.35 1.09 -0.75 4.34 5.50 3kscA1 ARG 411 HB2 0.12 -0.05 -0.04 -0.04 1.90 1.90 3kscA1 ARG 411 HB3 0.19 -0.07 -0.12 -0.04 1.80 1.76 3kscA1 ARG 411 HG2 0.21 0.10 -0.29 -0.04 1.67 1.65 3kscA1 ARG 411 HG3 0.13 0.10 -0.33 -0.04 1.67 1.54 3kscA1 ARG 411 HD2 0.12 -0.12 -0.12 -0.04 3.22 3.06 3kscA1 ARG 411 HD3 0.15 0.06 -0.37 -0.04 3.22 3.02 3kscA1 ALA 412 H 0.34 0.56 0.33 -0.55 8.40 9.09 3kscA1 ALA 412 HA 0.06 0.44 1.19 -0.75 4.34 5.27 3kscA1 ALA 412 HB3 -0.16 -0.02 -0.08 -0.04 1.41 1.11 3kscA1 LEU 413 H -0.06 0.74 0.31 -0.55 8.37 8.82 3kscA1 LEU 413 HA -0.21 0.21 0.91 -0.75 4.35 4.50 3kscA1 LEU 413 HB2 -0.30 -0.03 -0.12 -0.04 1.64 1.16 3kscA1 LEU 413 HB3 -0.18 -0.03 0.03 -0.04 1.64 1.41 3kscA1 LEU 413 HG -0.28 0.12 -0.44 -0.04 1.64 0.99 3kscA1 LEU 413 HD13 -0.67 -0.01 -0.17 -0.04 0.93 0.03 3kscA1 LEU 413 HD23 -0.49 -0.01 -0.23 -0.04 0.89 0.12 3kscA1 THR 414 H -0.26 0.15 0.10 -0.55 8.28 7.73 3kscA1 THR 414 HA -0.18 0.19 0.79 -0.75 4.39 4.43 3kscA1 THR 414 HB -0.28 -0.07 0.14 -0.04 4.32 4.08 3kscA1 THR 414 HG23 -0.21 0.06 -0.16 -0.04 1.22 0.87 3kscA1 VAL 415 H -0.11 0.86 0.31 -0.55 8.24 8.75 3kscA1 VAL 415 HA -0.15 0.22 0.94 -0.75 4.13 4.39 3kscA1 VAL 415 HB -0.04 -0.08 0.12 -0.04 2.12 2.07 3kscA1 VAL 415 HG13 0.01 0.03 -0.17 -0.04 0.97 0.80 3kscA1 VAL 415 HG23 -0.06 -0.00 -0.27 -0.04 0.95 0.57 3kscA1 PRO 416 HA -0.18 -0.03 0.40 -0.51 4.44 4.12 3kscA1 PRO 416 HB2 -1.05 0.05 -0.00 -0.04 2.28 1.23 3kscA1 PRO 416 HB3 -0.36 0.05 0.09 -0.04 2.02 1.75 3kscA1 PRO 416 HG2 -1.18 0.04 0.03 -0.04 2.03 0.89 3kscA1 PRO 416 HG3 -0.41 0.03 -0.00 -0.04 2.03 1.60 3kscA1 PRO 416 HD2 -0.62 0.10 0.10 -0.04 3.68 3.22 3kscA1 PRO 416 HD3 -0.33 0.24 -0.13 -0.04 3.65 3.39 3kscA1 GLN 417 H -0.04 0.04 0.10 -0.55 8.47 8.02 3kscA1 GLN 417 HA 0.06 0.16 0.51 -0.75 4.36 4.33 3kscA1 GLN 417 HB2 0.02 -0.10 -0.21 -0.04 2.15 1.82 3kscA1 GLN 417 HB3 0.03 -0.03 0.04 -0.04 2.02 2.01 3kscA1 GLN 417 HG2 0.07 0.08 -0.30 -0.04 2.40 2.20 3kscA1 GLN 417 HG3 0.07 -0.14 -0.26 -0.04 2.39 2.02 3kscA1 GLN 417 HE21 0.03 -0.06 0.04 -0.04 6.97 6.93 3kscA1 GLN 417 HE22 0.05 0.59 0.42 -0.04 7.69 8.71 3kscA1 ASN 418 H 0.17 0.26 0.27 -0.55 8.53 8.68 3kscA1 ASN 418 HA 0.09 -0.04 0.29 -0.75 4.76 4.34 3kscA1 ASN 418 HB2 0.06 0.25 -0.12 -0.04 2.88 3.02 3kscA1 ASN 418 HB3 -0.10 -0.08 0.03 -0.04 2.79 2.61 3kscA1 ASN 418 HD21 0.00 0.01 -0.01 -0.04 7.03 7.00 3kscA1 ASN 418 HD22 -0.03 -0.04 -0.04 -0.04 7.74 7.58 3kscA1 TYR 419 H 0.36 0.39 -0.70 -0.55 8.29 7.79 3kscA1 TYR 419 HA -0.02 0.04 0.64 -0.75 4.56 4.47 3kscA1 TYR 419 HB2 -0.00 0.25 0.02 -0.04 3.06 3.28 3kscA1 TYR 419 HB3 -0.00 -0.01 -0.12 -0.04 2.98 2.81 3kscA1 TYR 419 HD2 -0.01 0.08 -0.16 -0.04 7.15 7.02 3kscA1 TYR 419 HE2 -0.01 0.03 -0.01 -0.04 6.85 6.82 3kscA1 ALA 420 H 0.01 0.31 0.29 -0.55 8.40 8.46 3kscA1 ALA 420 HA 0.10 0.24 0.67 -0.75 4.34 4.60 3kscA1 ALA 420 HB3 0.07 -0.03 0.04 -0.04 1.41 1.44 3kscA1 VAL 421 H -0.10 0.72 0.49 -0.55 8.24 8.79 3kscA1 VAL 421 HA 0.04 0.30 1.15 -0.75 4.13 4.87 3kscA1 VAL 421 HB 0.00 0.01 -0.16 -0.04 2.12 1.93 3kscA1 VAL 421 HG13 -0.28 0.02 -0.06 -0.04 0.97 0.60 3kscA1 VAL 421 HG23 0.10 -0.02 -0.17 -0.04 0.95 0.81 3kscA1 ALA 422 H 0.06 0.59 0.38 -0.55 8.40 8.88 3kscA1 ALA 422 HA 0.28 0.24 0.51 -0.75 4.34 4.61 3kscA1 ALA 422 HB3 0.02 -0.00 -0.00 -0.04 1.41 1.38 3kscA1 ALA 423 H -0.73 0.40 0.21 -0.55 8.40 7.74 3kscA1 ALA 423 HA -0.33 0.35 1.09 -0.75 4.34 4.70 3kscA1 ALA 423 HB3 -0.91 -0.03 -0.12 -0.04 1.41 0.31 3kscA1 LYS 424 H -0.28 0.72 0.33 -0.55 8.42 8.63 3kscA1 LYS 424 HA -0.22 0.28 0.87 -0.75 4.32 4.50 3kscA1 LYS 424 HB2 -0.14 0.03 -0.11 -0.04 1.87 1.61 3kscA1 LYS 424 HB3 -0.15 -0.06 0.09 -0.04 1.79 1.64 3kscA1 LYS 424 HG2 -0.09 -0.06 -0.10 -0.04 1.46 1.17 3kscA1 LYS 424 HG3 -0.11 0.04 -0.30 -0.04 1.46 1.06 3kscA1 LYS 424 HD2 -0.08 -0.00 -0.36 -0.04 1.69 1.20 3kscA1 LYS 424 HD3 -0.11 -0.01 -0.23 -0.04 1.68 1.29 3kscA1 LYS 424 HE2 -0.06 0.13 -0.02 -0.04 2.99 3.01 3kscA1 LYS 424 HE3 -0.06 -0.07 -0.07 -0.04 2.99 2.74 3kscA1 SER 425 H -0.13 0.69 0.23 -0.55 8.46 8.70 3kscA1 SER 425 HA -0.24 0.03 0.66 -0.75 4.49 4.17 3kscA1 SER 425 HB2 0.02 -0.03 0.04 -0.04 3.95 3.94 3kscA1 SER 425 HB3 -0.01 0.22 0.16 -0.04 3.93 4.26 3kscA1 LEU 426 H -0.10 0.51 0.32 -0.55 8.37 8.55 3kscA1 LEU 426 HA -0.04 0.19 0.83 -0.75 4.35 4.58 3kscA1 LEU 426 HB2 -0.04 -0.04 -0.10 -0.04 1.64 1.42 3kscA1 LEU 426 HB3 -0.03 -0.00 0.09 -0.04 1.64 1.66 3kscA1 LEU 426 HG -0.12 -0.02 -0.14 -0.04 1.64 1.32 3kscA1 LEU 426 HD13 -0.06 -0.01 -0.23 -0.04 0.93 0.59 3kscA1 LEU 426 HD23 -0.06 0.03 -0.12 -0.04 0.89 0.69 3kscA1 SER 427 H 0.03 0.17 -0.05 -0.55 8.46 8.06 3kscA1 SER 427 HA 0.03 0.21 0.91 -0.75 4.49 4.89 3kscA1 SER 427 HB2 0.12 0.14 -0.11 -0.04 3.95 4.06 3kscA1 SER 427 HB3 0.07 -0.03 0.12 -0.04 3.93 4.05 3kscA1 ASP 428 H 0.03 0.14 0.15 -0.55 8.40 8.18 3kscA1 ASP 428 HA 0.02 0.03 0.47 -0.75 4.63 4.40 3kscA1 ASP 428 HB2 0.01 0.02 0.16 -0.04 2.71 2.86 3kscA1 ASP 428 HB3 0.02 -0.04 0.14 -0.04 2.70 2.78 3kscA1 ARG 429 H 0.06 0.09 -0.16 -0.55 8.46 7.90 3kscA1 ARG 429 HA 0.12 0.42 0.59 -0.75 4.34 4.72 3kscA1 ARG 429 HB2 0.05 -0.09 -0.03 -0.04 1.90 1.79 3kscA1 ARG 429 HB3 0.07 0.01 -0.13 -0.04 1.80 1.71 3kscA1 ARG 429 HG2 0.01 -0.07 -0.46 -0.04 1.67 1.12 3kscA1 ARG 429 HG3 0.03 -0.03 -0.11 -0.04 1.67 1.52 3kscA1 ARG 429 HD2 0.15 -0.06 -0.13 -0.04 3.22 3.14 3kscA1 ARG 429 HD3 0.14 0.22 0.07 -0.04 3.22 3.60 3kscA1 PHE 430 H 0.22 0.72 0.21 -0.55 8.34 8.94 3kscA1 PHE 430 HA 0.04 0.28 0.78 -0.75 4.62 4.96 3kscA1 PHE 430 HB2 0.02 0.00 0.03 -0.04 3.15 3.16 3kscA1 PHE 430 HB3 0.03 0.00 0.13 -0.04 3.06 3.18 3kscA1 PHE 430 HD2 0.07 -0.06 -0.33 -0.04 7.28 6.91 3kscA1 PHE 430 HE2 -0.03 0.05 -0.26 -0.04 7.38 7.10 3kscA1 PHE 430 HZ -0.04 -0.03 -0.26 -0.04 7.32 6.95 3kscA1 SER 431 H -0.33 0.37 0.22 -0.55 8.46 8.17 3kscA1 SER 431 HA -0.34 0.45 1.09 -0.75 4.49 4.93 3kscA1 SER 431 HB2 -0.30 0.14 0.16 -0.04 3.95 3.91 3kscA1 SER 431 HB3 -0.10 -0.07 -0.03 -0.04 3.93 3.69 3kscA1 TYR 432 H -0.81 0.63 0.41 -0.55 8.29 7.97 3kscA1 TYR 432 HA -0.33 0.07 0.98 -0.75 4.56 4.53 3kscA1 TYR 432 HB2 -0.15 0.05 -0.16 -0.04 3.06 2.77 3kscA1 TYR 432 HB3 -0.54 -0.00 -0.37 -0.04 2.98 2.03 3kscA1 TYR 432 HD2 -0.12 0.01 -0.42 -0.04 7.15 6.57 3kscA1 TYR 432 HE2 0.13 0.01 -0.26 -0.04 6.85 6.69 3kscA1 VAL 433 H -0.05 0.59 0.32 -0.55 8.24 8.55 3kscA1 VAL 433 HA -0.39 0.30 1.02 -0.75 4.13 4.30 3kscA1 VAL 433 HB -0.90 -0.00 0.01 -0.04 2.12 1.19 3kscA1 VAL 433 HG13 -0.25 -0.00 0.05 -0.04 0.97 0.73 3kscA1 VAL 433 HG23 -0.95 -0.00 -0.17 -0.04 0.95 -0.21 3kscA1 ALA 434 H -0.15 0.84 0.33 -0.55 8.40 8.87 3kscA1 ALA 434 HA -0.06 0.34 1.12 -0.75 4.34 5.00 3kscA1 ALA 434 HB3 0.07 -0.02 -0.07 -0.04 1.41 1.35 3kscA1 PHE 435 H 0.05 0.57 0.30 -0.55 8.34 8.70 3kscA1 PHE 435 HA -0.02 0.19 0.91 -0.75 4.62 4.95 3kscA1 PHE 435 HB2 -0.03 -0.08 0.16 -0.04 3.15 3.16 3kscA1 PHE 435 HB3 -0.02 0.05 0.02 -0.04 3.06 3.07 3kscA1 PHE 435 HD2 -0.04 0.06 -0.00 -0.04 7.28 7.26 3kscA1 PHE 435 HE2 -0.05 -0.03 -0.19 -0.04 7.38 7.07 3kscA1 PHE 435 HZ 0.00 0.01 -0.06 -0.04 7.32 7.23 3kscA1 LYS 436 H 0.09 0.74 0.34 -0.55 8.42 9.03 3kscA1 LYS 436 HA 0.05 0.48 1.13 -0.75 4.32 5.23 3kscA1 LYS 436 HB2 0.02 -0.03 -0.05 -0.04 1.87 1.76 3kscA1 LYS 436 HB3 0.02 -0.05 -0.11 -0.04 1.79 1.60 3kscA1 LYS 436 HG2 0.02 0.08 -0.36 -0.04 1.46 1.17 3kscA1 LYS 436 HG3 0.00 0.03 -0.47 -0.04 1.46 0.98 3kscA1 LYS 436 HD2 -0.02 -0.02 -0.26 -0.04 1.69 1.36 3kscA1 LYS 436 HD3 0.00 -0.04 -0.27 -0.04 1.68 1.33 3kscA1 LYS 436 HE2 0.02 0.03 -0.26 -0.04 2.99 2.73 3kscA1 LYS 436 HE3 0.01 -0.02 -0.25 -0.04 2.99 2.69 3kscA1 THR 437 H 0.03 0.40 0.20 -0.55 8.28 8.37 3kscA1 THR 437 HA 0.03 0.15 0.51 -0.75 4.39 4.33 3kscA1 THR 437 HB 0.01 0.08 0.25 -0.04 4.32 4.61 3kscA1 THR 437 HG23 0.01 0.05 -0.06 -0.04 1.22 1.19 3kscA1 ASN 438 H 0.03 0.26 -0.63 -0.55 8.53 7.64 3kscA1 ASN 438 HA 0.02 0.23 0.23 -0.75 4.76 4.49 3kscA1 ASN 438 HB2 0.01 0.28 0.01 -0.04 2.88 3.14 3kscA1 ASN 438 HB3 0.01 -0.16 -0.26 -0.04 2.79 2.34 3kscA1 ASN 438 HD21 0.00 -0.05 0.06 -0.04 7.03 7.00 3kscA1 ASN 438 HD22 0.01 0.18 0.14 -0.04 7.74 8.03 3kscA1 ASP 439 H 0.02 0.18 -0.03 -0.55 8.40 8.02 3kscA1 ASP 439 HA 0.03 0.37 0.23 -0.75 4.63 4.50 3kscA1 ASP 439 HB2 0.04 -0.13 -0.09 -0.04 2.71 2.49 3kscA1 ASP 439 HB3 0.04 0.11 0.01 -0.04 2.70 2.82 3kscA1 ARG 440 H 0.01 0.13 -0.26 -0.55 8.46 7.78 3kscA1 ARG 440 HA -0.00 0.14 0.75 -0.75 4.34 4.48 3kscA1 ARG 440 HB2 -0.00 0.03 0.12 -0.04 1.90 2.00 3kscA1 ARG 440 HB3 -0.01 0.04 0.05 -0.04 1.80 1.85 3kscA1 ARG 440 HG2 0.01 -0.11 -0.31 -0.04 1.67 1.22 3kscA1 ARG 440 HG3 0.00 0.06 -0.05 -0.04 1.67 1.64 3kscA1 ARG 440 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 3kscA1 ARG 440 HD3 0.01 0.00 -0.09 -0.04 3.22 3.10 3kscA1 ALA 441 H -0.01 0.22 -0.41 -0.55 8.40 7.66 3kscA1 ALA 441 HA -0.00 0.02 0.28 -0.75 4.34 3.88 3kscA1 ALA 441 HB3 -0.01 0.03 -0.15 -0.04 1.41 1.24 3kscA1 GLY 442 H -0.01 0.09 0.16 -0.55 8.43 8.12 3kscA1 GLY 442 HA2 -0.06 0.18 0.84 -0.51 4.01 4.45 3kscA1 GLY 442 HA3 -0.04 0.06 0.28 -0.51 4.01 3.79 3kscA1 ILE 443 H -0.13 0.21 0.11 -0.55 8.25 7.89 3kscA1 ILE 443 HA -0.12 0.26 1.13 -0.75 4.18 4.70 3kscA1 ILE 443 HB -0.07 0.10 -0.10 -0.04 1.89 1.78 3kscA1 ILE 443 HG12 -0.28 -0.04 -0.00 -0.04 1.49 1.12 3kscA1 ILE 443 HG13 -0.25 -0.00 -0.31 -0.04 1.21 0.61 3kscA1 ILE 443 HG23 -0.13 -0.01 -0.27 -0.04 0.93 0.48 3kscA1 ILE 443 HD13 -0.77 0.00 -0.16 -0.04 0.88 -0.09 3kscA1 ALA 444 H -0.50 0.61 0.26 -0.55 8.40 8.23 3kscA1 ALA 444 HA -0.18 0.16 0.89 -0.75 4.34 4.45 3kscA1 ALA 444 HB3 -0.72 -0.00 0.03 -0.04 1.41 0.68 3kscA1 ARG 445 H -0.06 0.23 0.09 -0.55 8.46 8.16 3kscA1 ARG 445 HA 0.12 0.15 0.81 -0.75 4.34 4.66 3kscA1 ARG 445 HB2 0.03 0.07 0.06 -0.04 1.90 2.02 3kscA1 ARG 445 HB3 0.10 0.22 -0.00 -0.04 1.80 2.08 3kscA1 ARG 445 HG2 0.29 0.06 0.01 -0.04 1.67 1.99 3kscA1 ARG 445 HG3 -0.06 -0.09 -0.13 -0.04 1.67 1.35 3kscA1 ARG 445 HD2 0.13 0.31 -0.13 -0.04 3.22 3.48 3kscA1 ARG 445 HD3 0.06 -0.15 -0.17 -0.04 3.22 2.92 3kscA1 LEU 446 H 0.15 0.77 0.37 -0.55 8.37 9.11 3kscA1 LEU 446 HA 0.11 -0.03 0.69 -0.75 4.35 4.36 3kscA1 LEU 446 HB2 0.15 0.26 -0.17 -0.04 1.64 1.84 3kscA1 LEU 446 HB3 0.10 -0.03 -0.05 -0.04 1.64 1.62 3kscA1 LEU 446 HG 0.14 -0.02 -0.04 -0.04 1.64 1.69 3kscA1 LEU 446 HD13 0.25 -0.01 -0.16 -0.04 0.93 0.97 3kscA1 LEU 446 HD23 0.20 -0.01 -0.19 -0.04 0.89 0.85 3kscA1 ALA 447 H 0.10 0.28 0.08 -0.55 8.40 8.32 3kscA1 ALA 447 HA 0.04 0.13 0.65 -0.75 4.34 4.42 3kscA1 ALA 447 HB3 0.04 0.00 -0.01 -0.04 1.41 1.41 3kscA1 GLY 448 H 0.04 0.18 0.13 -0.55 8.43 8.23 3kscA1 GLY 448 HA2 0.06 0.04 0.30 -0.51 4.01 3.89 3kscA1 GLY 448 HA3 0.09 0.33 0.87 -0.51 4.01 4.78 3kscA1 THR 449 H 0.06 0.49 0.10 -0.55 8.28 8.39 3kscA1 THR 449 HA 0.00 0.14 0.21 -0.75 4.39 4.00 3kscA1 THR 449 HB 0.04 -0.18 -0.09 -0.04 4.32 4.05 3kscA1 THR 449 HG23 0.01 -0.01 -0.18 -0.04 1.22 1.00 3kscA1 SER 450 H 0.03 0.08 -0.12 -0.55 8.46 7.90 3kscA1 SER 450 HA 0.01 0.23 0.89 -0.75 4.49 4.87 3kscA1 SER 450 HB2 0.00 0.01 0.12 -0.04 3.95 4.05 3kscA1 SER 450 HB3 0.01 -0.01 0.00 -0.04 3.93 3.89 3kscA1 SER 451 H 0.03 0.31 -0.31 -0.55 8.46 7.94 3kscA1 SER 451 HA 0.03 0.22 0.66 -0.75 4.49 4.65 3kscA1 SER 451 HB2 0.06 -0.07 -0.50 -0.04 3.95 3.40 3kscA1 SER 451 HB3 0.06 0.10 -0.74 -0.04 3.93 3.30 3kscA1 VAL 452 H 0.06 0.51 0.19 -0.55 8.24 8.45 3kscA1 VAL 452 HA 0.06 0.07 0.34 -0.75 4.13 3.84 3kscA1 VAL 452 HB 0.12 -0.00 0.14 -0.04 2.12 2.33 3kscA1 VAL 452 HG13 0.11 0.00 -0.19 -0.04 0.97 0.85 3kscA1 VAL 452 HG23 0.11 0.04 -0.04 -0.04 0.95 1.03 3kscA1 ILE 453 H 0.08 0.19 -0.06 -0.55 8.25 7.91 3kscA1 ILE 453 HA 0.12 0.04 0.39 -0.75 4.18 3.98 3kscA1 ILE 453 HB 0.05 0.05 0.06 -0.04 1.89 2.01 3kscA1 ILE 453 HG12 0.00 0.01 0.00 -0.04 1.49 1.47 3kscA1 ILE 453 HG13 0.30 -0.03 0.01 -0.04 1.21 1.44 3kscA1 ILE 453 HG23 0.06 0.00 -0.23 -0.04 0.93 0.72 3kscA1 ILE 453 HD13 0.13 0.03 0.06 -0.04 0.88 1.06 3kscA1 ASN 454 H 0.04 0.04 -0.35 -0.55 8.53 7.71 3kscA1 ASN 454 HA 0.03 0.01 0.36 -0.75 4.76 4.40 3kscA1 ASN 454 HB2 0.03 -0.21 0.04 -0.04 2.88 2.69 3kscA1 ASN 454 HB3 0.02 0.01 -0.04 -0.04 2.79 2.74 3kscA1 ASN 454 HD21 0.01 0.52 0.23 -0.04 7.03 7.74 3kscA1 ASN 454 HD22 0.02 -0.26 0.11 -0.04 7.74 7.57 3kscA1 ASN 455 H 0.04 0.41 -0.37 -0.55 8.53 8.06 3kscA1 ASN 455 HA 0.02 0.04 0.46 -0.75 4.76 4.53 3kscA1 ASN 455 HB2 0.03 0.09 0.04 -0.04 2.88 3.01 3kscA1 ASN 455 HB3 0.02 -0.10 0.13 -0.04 2.79 2.79 3kscA1 ASN 455 HD21 0.01 -0.05 -0.05 -0.04 7.03 6.91 3kscA1 ASN 455 HD22 0.01 -0.02 0.00 -0.04 7.74 7.69 3kscA1 LEU 456 H 0.04 0.57 -0.52 -0.55 8.37 7.92 3kscA1 LEU 456 HA 0.03 0.09 0.85 -0.75 4.35 4.56 3kscA1 LEU 456 HB2 0.06 0.14 0.09 -0.04 1.64 1.89 3kscA1 LEU 456 HB3 0.03 -0.12 -0.02 -0.04 1.64 1.49 3kscA1 LEU 456 HG 0.06 0.39 -0.08 -0.04 1.64 1.97 3kscA1 LEU 456 HD13 0.08 -0.05 -0.11 -0.04 0.93 0.81 3kscA1 LEU 456 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 3kscA1 PRO 457 HA 0.02 0.09 0.47 -0.51 4.44 4.50 3kscA1 PRO 457 HB2 0.01 -0.24 0.04 -0.04 2.28 2.05 3kscA1 PRO 457 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 3kscA1 PRO 457 HG2 0.00 0.02 0.09 -0.04 2.03 2.10 3kscA1 PRO 457 HG3 0.01 0.10 0.09 -0.04 2.03 2.19 3kscA1 PRO 457 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 3kscA1 PRO 457 HD3 0.01 0.28 0.24 -0.04 3.65 4.14 3kscA1 LEU 458 H 0.02 0.16 0.18 -0.55 8.37 8.18 3kscA1 LEU 458 HA 0.03 0.21 0.30 -0.75 4.35 4.14 3kscA1 LEU 458 HB2 0.02 0.10 0.15 -0.04 1.64 1.87 3kscA1 LEU 458 HB3 0.01 -0.10 0.13 -0.04 1.64 1.65 3kscA1 LEU 458 HG 0.02 -0.06 -0.15 -0.04 1.64 1.41 3kscA1 LEU 458 HD13 0.02 0.03 -0.08 -0.04 0.93 0.86 3kscA1 LEU 458 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.84 3kscA1 ASP 459 H 0.01 0.09 -0.15 -0.55 8.40 7.80 3kscA1 ASP 459 HA 0.02 0.06 0.33 -0.75 4.63 4.28 3kscA1 ASP 459 HB2 0.01 -0.01 0.10 -0.04 2.71 2.77 3kscA1 ASP 459 HB3 0.00 0.06 -0.03 -0.04 2.70 2.70 3kscA1 VAL 460 H 0.01 0.14 -0.21 -0.55 8.24 7.62 3kscA1 VAL 460 HA -0.02 0.04 0.49 -0.75 4.13 3.89 3kscA1 VAL 460 HB -0.02 0.01 0.07 -0.04 2.12 2.14 3kscA1 VAL 460 HG13 -0.00 -0.01 0.04 -0.04 0.97 0.96 3kscA1 VAL 460 HG23 -0.01 0.05 -0.16 -0.04 0.95 0.79 3kscA1 VAL 461 H 0.03 0.51 -0.32 -0.55 8.24 7.91 3kscA1 VAL 461 HA 0.08 0.04 0.46 -0.75 4.13 3.96 3kscA1 VAL 461 HB 0.08 0.23 0.14 -0.04 2.12 2.53 3kscA1 VAL 461 HG13 0.20 -0.02 -0.15 -0.04 0.97 0.96 3kscA1 VAL 461 HG23 0.10 0.04 -0.08 -0.04 0.95 0.97 3kscA1 ALA 462 H 0.04 0.39 -0.13 -0.55 8.40 8.15 3kscA1 ALA 462 HA 0.08 -0.02 0.43 -0.75 4.34 4.07 3kscA1 ALA 462 HB3 0.03 0.05 0.08 -0.04 1.41 1.52 3kscA1 ALA 463 H -0.00 0.58 -0.02 -0.55 8.40 8.41 3kscA1 ALA 463 HA -0.01 0.04 0.48 -0.75 4.34 4.09 3kscA1 ALA 463 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.41 3kscA1 THR 464 H -0.09 0.37 -0.41 -0.55 8.28 7.60 3kscA1 THR 464 HA -0.20 0.04 0.50 -0.75 4.39 3.97 3kscA1 THR 464 HB -0.42 0.06 0.20 -0.04 4.32 4.13 3kscA1 THR 464 HG23 -0.98 -0.02 -0.13 -0.04 1.22 0.04 3kscA1 PHE 465 H -0.01 0.44 -0.04 -0.55 8.34 8.18 3kscA1 PHE 465 HA 0.00 0.20 0.80 -0.75 4.62 4.87 3kscA1 PHE 465 HB2 0.00 0.00 -0.02 -0.04 3.15 3.10 3kscA1 PHE 465 HB3 0.00 -0.03 0.07 -0.04 3.06 3.06 3kscA1 PHE 465 HD2 0.01 0.08 0.00 -0.04 7.28 7.33 3kscA1 PHE 465 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.30 3kscA1 PHE 465 HZ 0.02 -0.02 -0.04 -0.04 7.32 7.24 3kscA1 ASN 466 H 0.04 0.19 -0.39 -0.55 8.53 7.82 3kscA1 ASN 466 HA 0.03 0.05 0.33 -0.75 4.76 4.42 3kscA1 ASN 466 HB2 0.02 0.02 -0.15 -0.04 2.88 2.73 3kscA1 ASN 466 HB3 0.05 0.19 0.17 -0.04 2.79 3.15 3kscA1 ASN 466 HD21 0.01 -0.07 0.01 -0.04 7.03 6.94 3kscA1 ASN 466 HD22 0.02 0.03 0.03 -0.04 7.74 7.78 3kscA1 LEU 467 H 0.07 0.44 0.18 -0.55 8.37 8.51 3kscA1 LEU 467 HA 0.04 0.15 0.86 -0.75 4.35 4.65 3kscA1 LEU 467 HB2 0.08 -0.02 -0.05 -0.04 1.64 1.60 3kscA1 LEU 467 HB3 0.04 -0.12 -0.03 -0.04 1.64 1.48 3kscA1 LEU 467 HG 0.15 0.02 -0.44 -0.04 1.64 1.32 3kscA1 LEU 467 HD13 0.02 0.00 -0.19 -0.04 0.93 0.73 3kscA1 LEU 467 HD23 0.02 0.03 -0.10 -0.04 0.89 0.80 3kscA1 GLN 468 H 0.02 0.13 0.11 -0.55 8.47 8.18 3kscA1 GLN 468 HA 0.02 0.15 0.56 -0.75 4.36 4.33 3kscA1 GLN 468 HB2 0.01 -0.10 0.09 -0.04 2.15 2.12 3kscA1 GLN 468 HB3 0.01 -0.07 0.14 -0.04 2.02 2.06 3kscA1 GLN 468 HG2 0.01 0.05 0.06 -0.04 2.40 2.48 3kscA1 GLN 468 HG3 0.01 0.06 0.07 -0.04 2.39 2.49 3kscA1 GLN 468 HE21 0.00 0.02 0.01 -0.04 6.97 6.97 3kscA1 GLN 468 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 3kscA1 ARG 469 H 0.01 0.18 0.16 -0.55 8.46 8.25 3kscA1 ARG 469 HA 0.02 0.15 0.38 -0.75 4.34 4.13 3kscA1 ARG 469 HB2 0.01 -0.04 0.15 -0.04 1.90 1.98 3kscA1 ARG 469 HB3 0.01 0.05 -0.02 -0.04 1.80 1.80 3kscA1 ARG 469 HG2 0.01 0.03 0.03 -0.04 1.67 1.70 3kscA1 ARG 469 HG3 0.01 0.01 0.09 -0.04 1.67 1.74 3kscA1 ARG 469 HD2 0.01 0.01 0.02 -0.04 3.22 3.22 3kscA1 ARG 469 HD3 0.01 0.01 -0.00 -0.04 3.22 3.19 3kscA1 ASN 470 H 0.01 0.08 -0.12 -0.55 8.53 7.95 3kscA1 ASN 470 HA 0.00 0.10 0.36 -0.75 4.76 4.47 3kscA1 ASN 470 HB2 0.00 0.08 -0.09 -0.04 2.88 2.84 3kscA1 ASN 470 HB3 0.00 0.06 0.07 -0.04 2.79 2.88 3kscA1 ASN 470 HD21 0.01 0.03 0.01 -0.04 7.03 7.04 3kscA1 ASN 470 HD22 0.00 0.09 -0.05 -0.04 7.74 7.74 3kscA1 GLU 471 H 0.01 0.06 -0.38 -0.55 8.60 7.75 3kscA1 GLU 471 HA 0.00 0.07 0.43 -0.75 4.29 4.03 3kscA1 GLU 471 HB2 0.02 0.07 0.05 -0.04 2.09 2.19 3kscA1 GLU 471 HB3 0.00 0.07 0.02 -0.04 1.99 2.04 3kscA1 GLU 471 HG2 0.00 0.06 0.01 -0.04 2.34 2.37 3kscA1 GLU 471 HG3 0.01 -0.13 0.02 -0.04 2.34 2.19 3kscA1 ALA 472 H 0.02 0.41 -0.30 -0.55 8.40 7.99 3kscA1 ALA 472 HA 0.03 0.06 0.36 -0.75 4.34 4.04 3kscA1 ALA 472 HB3 0.04 0.04 0.02 -0.04 1.41 1.48 3kscA1 ARG 473 H 0.01 0.41 -0.14 -0.55 8.46 8.19 3kscA1 ARG 473 HA 0.01 0.07 0.45 -0.75 4.34 4.11 3kscA1 ARG 473 HB2 0.00 0.10 0.10 -0.04 1.90 2.06 3kscA1 ARG 473 HB3 -0.00 -0.01 0.01 -0.04 1.80 1.76 3kscA1 ARG 473 HG2 0.01 -0.01 0.02 -0.04 1.67 1.65 3kscA1 ARG 473 HG3 0.01 0.13 0.03 -0.04 1.67 1.79 3kscA1 ARG 473 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.15 3kscA1 ARG 473 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 3kscA1 GLN 474 H -0.00 0.38 -0.21 -0.55 8.47 8.08 3kscA1 GLN 474 HA -0.01 -0.01 0.44 -0.75 4.36 4.02 3kscA1 GLN 474 HB2 -0.01 0.18 0.22 -0.04 2.15 2.50 3kscA1 GLN 474 HB3 -0.01 -0.01 -0.03 -0.04 2.02 1.93 3kscA1 GLN 474 HG2 -0.01 -0.02 0.03 -0.04 2.40 2.36 3kscA1 GLN 474 HG3 -0.01 0.09 0.05 -0.04 2.39 2.48 3kscA1 GLN 474 HE21 -0.01 -0.01 -0.03 -0.04 6.97 6.88 3kscA1 GLN 474 HE22 -0.00 -0.04 -0.09 -0.04 7.69 7.52 3kscA1 LEU 475 H -0.01 0.61 -0.07 -0.55 8.37 8.34 3kscA1 LEU 475 HA -0.04 -0.03 0.31 -0.75 4.35 3.84 3kscA1 LEU 475 HB2 -0.04 0.02 0.10 -0.04 1.64 1.68 3kscA1 LEU 475 HB3 -0.02 0.12 0.07 -0.04 1.64 1.77 3kscA1 LEU 475 HG -0.10 0.00 -0.05 -0.04 1.64 1.45 3kscA1 LEU 475 HD13 -0.12 -0.01 0.03 -0.04 0.93 0.79 3kscA1 LEU 475 HD23 -0.29 -0.01 -0.04 -0.04 0.89 0.51 3kscA1 LYS 476 H 0.00 0.35 -0.43 -0.55 8.42 7.78 3kscA1 LYS 476 HA 0.01 -0.00 0.45 -0.75 4.32 4.02 3kscA1 LYS 476 HB2 0.01 0.02 0.20 -0.04 1.87 2.05 3kscA1 LYS 476 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.70 3kscA1 LYS 476 HG2 0.03 -0.05 -0.19 -0.04 1.46 1.20 3kscA1 LYS 476 HG3 0.03 0.02 -0.06 -0.04 1.46 1.41 3kscA1 LYS 476 HD2 0.02 -0.15 -0.00 -0.04 1.69 1.51 3kscA1 LYS 476 HD3 0.02 0.03 0.05 -0.04 1.68 1.73 3kscA1 LYS 476 HE2 0.04 0.26 0.03 -0.04 2.99 3.27 3kscA1 LYS 476 HE3 0.03 -0.23 -0.08 -0.04 2.99 2.68 3kscA1 SER 477 H -0.01 0.52 0.07 -0.55 8.46 8.49 3kscA1 SER 477 HA -0.02 0.29 0.68 -0.75 4.49 4.69 3kscA1 SER 477 HB2 -0.02 0.01 0.02 -0.04 3.95 3.92 3kscA1 SER 477 HB3 -0.03 -0.06 0.02 -0.04 3.93 3.83 3kscA1 ASN 478 H -0.02 0.61 0.12 -0.55 8.53 8.69 3kscA1 ASN 478 HA -0.03 -0.01 0.38 -0.75 4.76 4.34 3kscA1 ASN 478 HB2 -0.02 0.14 0.05 -0.04 2.88 3.01 3kscA1 ASN 478 HB3 -0.01 -0.06 0.02 -0.04 2.79 2.70 3kscA1 ASN 478 HD21 -0.01 -0.07 0.01 -0.04 7.03 6.91 3kscA1 ASN 478 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.67 3kscA1 ASN 479 H -0.02 0.20 -0.43 -0.55 8.53 7.73 3kscA1 ASN 479 HA -0.03 0.18 0.93 -0.75 4.76 5.08 3kscA1 ASN 479 HB2 0.02 -0.01 -0.03 -0.04 2.88 2.82 3kscA1 ASN 479 HB3 0.02 0.03 0.09 -0.04 2.79 2.88 3kscA1 ASN 479 HD21 0.12 0.01 -0.18 -0.04 7.03 6.94 3kscA1 ASN 479 HD22 0.06 -0.02 -0.09 -0.04 7.74 7.65 3kscA1 PRO 480 HA -0.17 0.17 0.43 -0.51 4.44 4.37 3kscA1 PRO 480 HB2 -0.66 -0.05 0.00 -0.04 2.28 1.53 3kscA1 PRO 480 HB3 -0.26 0.02 0.08 -0.04 2.02 1.82 3kscA1 PRO 480 HG2 -0.47 -0.03 0.06 -0.04 2.03 1.55 3kscA1 PRO 480 HG3 -0.22 0.12 0.00 -0.04 2.03 1.90 3kscA1 PRO 480 HD2 -0.56 0.02 0.19 -0.04 3.68 3.29 3kscA1 PRO 480 HD3 -0.15 0.39 0.37 -0.04 3.65 4.22 3kscA1 PHE 481 H -0.09 0.11 -0.22 -0.55 8.34 7.58 3kscA1 PHE 481 HA 0.00 0.14 0.81 -0.75 4.62 4.82 3kscA1 PHE 481 HB2 -0.01 0.08 0.03 -0.04 3.15 3.21 3kscA1 PHE 481 HB3 -0.01 -0.07 0.13 -0.04 3.06 3.08 3kscA1 PHE 481 HD2 -0.02 -0.01 0.04 -0.04 7.28 7.26 3kscA1 PHE 481 HE2 -0.02 0.01 0.02 -0.04 7.38 7.35 3kscA1 PHE 481 HZ -0.02 -0.00 0.01 -0.04 7.32 7.26 3kscA1 LYS 482 H 0.18 0.11 0.18 -0.55 8.42 8.35 3kscA1 LYS 482 HA 0.09 -0.08 0.57 -0.75 4.32 4.15 3kscA1 LYS 482 HB2 0.10 -0.01 0.23 -0.04 1.87 2.15 3kscA1 LYS 482 HB3 0.11 0.05 0.05 -0.04 1.79 1.96 3kscA1 LYS 482 HG2 0.04 -0.07 0.05 -0.04 1.46 1.45 3kscA1 LYS 482 HG3 0.05 0.04 0.04 -0.04 1.46 1.55 3kscA1 LYS 482 HD2 0.02 0.04 0.03 -0.04 1.69 1.73 3kscA1 LYS 482 HD3 0.04 0.01 0.06 -0.04 1.68 1.75 3kscA1 LYS 482 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.91 3kscA1 LYS 482 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 3kscA1 PHE 483 H 0.20 -0.11 0.14 -0.55 8.34 8.01 3kscA1 PHE 483 HA 0.01 0.29 0.82 -0.75 4.62 4.98 3kscA1 PHE 483 HB2 -0.05 0.02 -0.12 -0.04 3.15 2.96 3kscA1 PHE 483 HB3 -0.02 -0.06 0.01 -0.04 3.06 2.95 3kscA1 PHE 483 HD2 -0.10 0.02 -0.07 -0.04 7.28 7.09 3kscA1 PHE 483 HE2 -0.67 0.04 -0.14 -0.04 7.38 6.57 3kscA1 PHE 483 HZ -1.19 0.01 -0.15 -0.04 7.32 5.94 3kscA1 LEU 484 H 0.08 -0.15 0.10 -0.55 8.37 7.85 3kscA1 LEU 484 HA -0.16 0.34 0.93 -0.75 4.35 4.70 3kscA1 LEU 484 HB2 -0.05 -0.13 0.01 -0.04 1.64 1.43 3kscA1 LEU 484 HB3 -0.17 0.02 -0.16 -0.04 1.64 1.28 3kscA1 LEU 484 HG -0.08 0.12 -0.23 -0.04 1.64 1.41 3kscA1 LEU 484 HD13 -0.07 0.02 -0.31 -0.04 0.93 0.53 3kscA1 LEU 484 HD23 -0.00 -0.02 -0.33 -0.04 0.89 0.50 3kscA1 VAL 485 H -0.13 0.81 0.30 -0.55 8.24 8.67 3kscA1 VAL 485 HA -0.25 0.15 0.88 -0.75 4.13 4.16 3kscA1 VAL 485 HB 0.06 -0.02 -0.05 -0.04 2.12 2.06 3kscA1 VAL 485 HG13 -0.05 -0.04 -0.10 -0.04 0.97 0.74 3kscA1 VAL 485 HG23 -0.01 0.00 -0.15 -0.04 0.95 0.75 3kscA1 PRO 486 HA -0.16 0.10 0.56 -0.51 4.44 4.43 3kscA1 PRO 486 HB2 -0.11 0.10 0.02 -0.04 2.28 2.25 3kscA1 PRO 486 HB3 -0.15 0.12 0.15 -0.04 2.02 2.10 3kscA1 PRO 486 HG2 -0.56 0.01 0.04 -0.04 2.03 1.47 3kscA1 PRO 486 HG3 -0.59 -0.10 -0.10 -0.04 2.03 1.20 3kscA1 PRO 486 HD2 -0.43 0.11 0.17 -0.04 3.68 3.50 3kscA1 PRO 486 HD3 -1.06 0.13 0.07 -0.04 3.65 2.74 3kscA1 ALA 487 H -0.05 0.09 0.14 -0.55 8.40 8.03 3kscA1 ALA 487 HA -0.04 0.16 0.58 -0.75 4.34 4.28 3kscA1 ALA 487 HB3 -0.02 -0.05 -0.06 -0.04 1.41 1.24 3kscA1 ARG 488 H -0.01 0.11 0.15 -0.55 8.46 8.15 3kscA1 ARG 488 HA 0.00 0.24 0.87 -0.75 4.34 4.70 3kscA1 ARG 488 HB2 -0.00 -0.04 -0.00 -0.04 1.90 1.81 3kscA1 ARG 488 HB3 0.01 -0.04 0.11 -0.04 1.80 1.84 3kscA1 ARG 488 HG2 0.00 0.01 -0.04 -0.04 1.67 1.61 3kscA1 ARG 488 HG3 -0.00 0.09 -0.20 -0.04 1.67 1.52 3kscA1 ARG 488 HD2 -0.01 0.04 -0.01 -0.04 3.22 3.20 3kscA1 ARG 488 HD3 -0.02 -0.01 0.07 -0.04 3.22 3.22 3kscA1 GLU 489 H 0.00 0.15 0.04 -0.55 8.60 8.24 3kscA1 GLU 489 HA 0.00 0.14 0.22 -0.75 4.29 3.90 3kscA1 GLU 489 HB2 0.00 -0.00 0.10 -0.04 2.09 2.15 3kscA1 GLU 489 HB3 0.00 0.01 0.06 -0.04 1.99 2.03 3kscA1 GLU 489 HG2 0.00 -0.00 0.02 -0.04 2.34 2.32 3kscA1 GLU 489 HG3 0.00 0.02 0.01 -0.04 2.34 2.33