============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 34 rings ring int. center anis. iso. TYR 15 0.840 143.194 27.082 71.321 -99.200 -91.000 PHE 22 1.000 146.194 14.847 69.140 -99.200 -91.000 TRP 25 1.040 150.129 3.525 76.996 -99.200 -91.000 TRP6 25 1.020 152.348 2.906 77.538 -99.200 -91.000 PHE 38 1.000 135.543 10.373 68.022 -99.200 -91.000 HIS 39 0.900 140.674 3.967 69.767 -99.200 -91.000 PHE 40 1.000 139.194 8.392 63.410 -99.200 -91.000 HIS 42 0.900 148.528 7.505 59.191 -99.200 -91.000 PHE 44 1.000 148.973 12.660 60.358 -99.200 -91.000 TYR 54 0.840 154.027 13.801 49.951 -99.200 -91.000 PHE 69 1.000 147.660 -1.712 42.392 -99.200 -91.000 TYR 76 0.840 135.883 13.776 56.820 -99.200 -91.000 TYR 85 0.840 148.749 24.588 55.763 -99.200 -91.000 HIS 99 0.900 153.595 27.669 56.189 -99.200 -91.000 PHE 111 1.000 156.311 16.300 37.099 -99.200 -91.000 TYR 128 0.840 148.565 14.034 29.806 -99.200 -91.000 PHE 131 1.000 140.804 23.147 40.439 -99.200 -91.000 TYR 135 0.840 127.566 26.751 43.201 -99.200 -91.000 PHE 140 1.000 129.218 23.812 37.109 -99.200 -91.000 HIS 148 0.900 131.870 30.338 35.427 -99.200 -91.000 HIS 165 0.900 155.760 18.068 29.904 -99.200 -91.000 HIS 171 0.900 151.591 29.513 40.315 -99.200 -91.000 HIS 172 0.900 148.293 27.727 32.791 -99.200 -91.000 HIS 186 0.900 131.538 19.322 47.915 -99.200 -91.000 HIS 192 0.900 143.634 12.447 35.035 -99.200 -91.000 HIS 198 0.900 148.687 -0.615 33.171 -99.200 -91.000 HIS 199 0.900 143.569 7.621 32.945 -99.200 -91.000 HIS 234 0.900 125.082 -4.211 49.193 -99.200 -91.000 TYR 239 0.840 130.675 3.027 41.413 -99.200 -91.000 TYR 257 0.840 146.342 1.163 47.374 -99.200 -91.000 PHE 260 1.000 136.910 8.555 53.662 -99.200 -91.000 HIS 267 0.900 139.631 27.371 67.286 -99.200 -91.000 PHE 280 1.000 132.163 10.199 56.451 -99.200 -91.000 HIS 291 0.900 136.615 -2.512 51.112 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3dcoN1 ALA 4 HA -0.04 0.01 0.17 -0.75 4.34 3.73 3dcoN1 ALA 4 HB3 -0.01 -0.06 0.11 -0.04 1.41 1.40 3dcoN1 LYS 5 H -0.08 0.07 0.13 -0.55 8.42 7.98 3dcoN1 LYS 5 HA -0.20 0.19 0.74 -0.75 4.32 4.29 3dcoN1 LYS 5 HB2 -0.20 0.05 0.06 -0.04 1.87 1.73 3dcoN1 LYS 5 HB3 -0.88 -0.01 0.11 -0.04 1.79 0.98 3dcoN1 LYS 5 HG2 -0.14 -0.16 0.10 -0.04 1.46 1.22 3dcoN1 LYS 5 HG3 -0.22 0.31 0.17 -0.04 1.46 1.68 3dcoN1 LYS 5 HD2 -0.39 -0.03 -0.07 -0.04 1.69 1.17 3dcoN1 LYS 5 HD3 -0.18 -0.04 -0.45 -0.04 1.68 0.98 3dcoN1 LYS 5 HE2 -0.10 0.32 0.15 -0.04 2.99 3.31 3dcoN1 LYS 5 HE3 -0.09 -0.15 0.04 -0.04 2.99 2.75 3dcoN1 LEU 6 H 0.40 0.14 0.10 -0.55 8.37 8.47 3dcoN1 LEU 6 HA 0.00 -0.00 0.60 -0.75 4.35 4.20 3dcoN1 LEU 6 HB2 0.19 -0.06 -0.00 -0.04 1.64 1.72 3dcoN1 LEU 6 HB3 -0.04 0.19 0.09 -0.04 1.64 1.84 3dcoN1 LEU 6 HG 0.15 -0.00 -0.11 -0.04 1.64 1.64 3dcoN1 LEU 6 HD13 -0.06 -0.01 -0.08 -0.04 0.93 0.74 3dcoN1 LEU 6 HD23 0.03 0.05 -0.14 -0.04 0.89 0.78 3dcoN1 SER 7 H -0.31 0.49 0.25 -0.55 8.46 8.34 3dcoN1 SER 7 HA -0.20 0.09 0.52 -0.75 4.49 4.15 3dcoN1 SER 7 HB2 -1.54 0.06 -0.10 -0.04 3.95 2.33 3dcoN1 SER 7 HB3 -0.65 -0.03 -0.02 -0.04 3.93 3.19 3dcoN1 ALA 8 H -0.34 0.29 0.01 -0.55 8.40 7.81 3dcoN1 ALA 8 HA -0.03 0.06 0.45 -0.75 4.34 4.06 3dcoN1 ALA 8 HB3 0.07 0.04 -0.08 -0.04 1.41 1.39 3dcoN1 VAL 9 H 0.00 0.27 0.13 -0.55 8.24 8.09 3dcoN1 VAL 9 HA 0.03 0.31 1.08 -0.75 4.13 4.80 3dcoN1 VAL 9 HB -0.06 0.02 0.22 -0.04 2.12 2.26 3dcoN1 VAL 9 HG13 0.11 -0.01 -0.10 -0.04 0.97 0.92 3dcoN1 VAL 9 HG23 -0.18 -0.01 -0.08 -0.04 0.95 0.65 3dcoN1 ARG 10 H 0.10 0.70 0.42 -0.55 8.46 9.13 3dcoN1 ARG 10 HA 0.10 0.18 1.03 -0.75 4.34 4.90 3dcoN1 ARG 10 HB2 0.14 -0.02 0.09 -0.04 1.90 2.06 3dcoN1 ARG 10 HB3 0.16 -0.02 0.04 -0.04 1.80 1.94 3dcoN1 ARG 10 HG2 0.11 -0.03 -0.26 -0.04 1.67 1.45 3dcoN1 ARG 10 HG3 0.13 0.05 -0.07 -0.04 1.67 1.74 3dcoN1 ARG 10 HD2 0.06 -0.02 0.02 -0.04 3.22 3.25 3dcoN1 ARG 10 HD3 0.06 0.03 -0.24 -0.04 3.22 3.03 3dcoN1 ILE 11 H 0.13 0.19 0.25 -0.55 8.25 8.27 3dcoN1 ILE 11 HA 0.21 0.18 1.13 -0.75 4.18 4.95 3dcoN1 ILE 11 HB 0.10 -0.03 0.15 -0.04 1.89 2.06 3dcoN1 ILE 11 HG12 0.08 -0.02 -0.08 -0.04 1.49 1.43 3dcoN1 ILE 11 HG13 0.13 -0.01 -0.54 -0.04 1.21 0.75 3dcoN1 ILE 11 HG23 -0.40 -0.01 -0.13 -0.04 0.93 0.35 3dcoN1 ILE 11 HD13 -0.17 -0.02 -0.14 -0.04 0.88 0.52 3dcoN1 ALA 12 H 0.12 0.75 0.37 -0.55 8.40 9.10 3dcoN1 ALA 12 HA 0.09 0.23 1.08 -0.75 4.34 4.98 3dcoN1 ALA 12 HB3 0.24 0.01 -0.01 -0.04 1.41 1.62 3dcoN1 VAL 13 H 0.02 0.54 0.27 -0.55 8.24 8.52 3dcoN1 VAL 13 HA -0.04 0.26 1.04 -0.75 4.13 4.65 3dcoN1 VAL 13 HB 0.10 -0.02 0.06 -0.04 2.12 2.22 3dcoN1 VAL 13 HG13 -0.01 -0.01 -0.22 -0.04 0.97 0.69 3dcoN1 VAL 13 HG23 -0.20 -0.01 -0.21 -0.04 0.95 0.49 3dcoN1 ARG 14 H 0.05 0.78 0.31 -0.55 8.46 9.04 3dcoN1 ARG 14 HA 0.27 0.26 1.02 -0.75 4.34 5.14 3dcoN1 ARG 14 HB2 0.22 -0.05 -0.16 -0.04 1.90 1.87 3dcoN1 ARG 14 HB3 0.09 -0.06 0.01 -0.04 1.80 1.79 3dcoN1 ARG 14 HG2 0.10 0.14 -0.35 -0.04 1.67 1.51 3dcoN1 ARG 14 HG3 0.15 0.03 -0.06 -0.04 1.67 1.75 3dcoN1 ARG 14 HD2 0.04 -0.06 -0.12 -0.04 3.22 3.04 3dcoN1 ARG 14 HD3 0.09 -0.05 -0.13 -0.04 3.22 3.09 3dcoN1 GLU 15 H 0.20 0.65 0.16 -0.55 8.60 9.07 3dcoN1 GLU 15 HA 0.06 0.05 0.61 -0.75 4.29 4.26 3dcoN1 GLU 15 HB2 0.27 -0.03 0.01 -0.04 2.09 2.30 3dcoN1 GLU 15 HB3 0.20 -0.13 0.15 -0.04 1.99 2.18 3dcoN1 GLU 15 HG2 0.08 0.36 -0.19 -0.04 2.34 2.54 3dcoN1 GLU 15 HG3 0.08 -0.05 -0.04 -0.04 2.34 2.28 3dcoN1 ALA 16 H -0.02 0.63 0.38 -0.55 8.40 8.84 3dcoN1 ALA 16 HA -0.02 0.12 0.49 -0.75 4.34 4.18 3dcoN1 ALA 16 HB3 -0.05 -0.01 0.12 -0.04 1.41 1.43 3dcoN1 PRO 17 HA 0.03 0.01 0.47 -0.51 4.44 4.45 3dcoN1 PRO 17 HB2 -0.01 -0.02 -0.04 -0.04 2.28 2.16 3dcoN1 PRO 17 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 3dcoN1 PRO 17 HG2 -0.13 0.00 0.05 -0.04 2.03 1.92 3dcoN1 PRO 17 HG3 -0.05 0.16 0.09 -0.04 2.03 2.19 3dcoN1 PRO 17 HD2 -0.08 0.05 0.15 -0.04 3.68 3.76 3dcoN1 PRO 17 HD3 -0.07 0.18 0.20 -0.04 3.65 3.91 3dcoN1 TYR 18 H 0.16 0.12 0.18 -0.55 8.29 8.20 3dcoN1 TYR 18 HA -0.01 0.05 0.66 -0.75 4.56 4.51 3dcoN1 TYR 18 HB2 0.00 0.02 0.13 -0.04 3.06 3.17 3dcoN1 TYR 18 HB3 0.03 0.03 0.13 -0.04 2.98 3.13 3dcoN1 TYR 18 HD2 0.05 -0.04 -0.18 -0.04 7.15 6.94 3dcoN1 TYR 18 HE2 0.07 0.07 4.54 -0.04 6.85 11.49 3dcoN1 ARG 19 H 0.26 0.11 0.09 -0.55 8.46 8.37 3dcoN1 ARG 19 HA 0.10 0.20 0.42 -0.75 4.34 4.31 3dcoN1 ARG 19 HB2 -0.23 -0.05 0.11 -0.04 1.90 1.68 3dcoN1 ARG 19 HB3 -0.05 0.03 0.07 -0.04 1.80 1.81 3dcoN1 ARG 19 HG2 0.14 0.07 -0.04 -0.04 1.67 1.80 3dcoN1 ARG 19 HG3 -0.09 -0.02 0.02 -0.04 1.67 1.54 3dcoN1 ARG 19 HD2 0.01 0.02 -0.03 -0.04 3.22 3.17 3dcoN1 ARG 19 HD3 -0.02 -0.01 0.00 -0.04 3.22 3.15 3dcoN1 PRO 27 HA -0.04 -0.08 0.27 -0.51 4.44 4.08 3dcoN1 PRO 27 HB2 0.06 0.04 -0.03 -0.04 2.28 2.31 3dcoN1 PRO 27 HB3 0.03 0.00 0.06 -0.04 2.02 2.07 3dcoN1 PRO 27 HG2 0.12 -0.07 0.13 -0.04 2.03 2.17 3dcoN1 PRO 27 HG3 0.07 0.01 0.05 -0.04 2.03 2.12 3dcoN1 PRO 27 HD2 0.18 -0.06 0.07 -0.04 3.68 3.84 3dcoN1 PRO 27 HD3 0.06 0.03 0.08 -0.04 3.65 3.77 3dcoN1 SER 28 H 0.03 0.08 0.13 -0.55 8.46 8.16 3dcoN1 SER 28 HA 0.32 0.28 0.61 -0.75 4.49 4.94 3dcoN1 SER 28 HB2 0.22 -0.04 0.19 -0.04 3.95 4.29 3dcoN1 SER 28 HB3 0.11 0.08 0.19 -0.04 3.93 4.28 3dcoN1 VAL 29 H 0.09 0.46 0.26 -0.55 8.24 8.50 3dcoN1 VAL 29 HA 0.05 0.10 0.49 -0.75 4.13 4.03 3dcoN1 VAL 29 HB 0.03 -0.10 0.10 -0.04 2.12 2.12 3dcoN1 VAL 29 HG13 0.06 0.03 -0.09 -0.04 0.97 0.92 3dcoN1 VAL 29 HG23 0.01 -0.01 -0.23 -0.04 0.95 0.68 3dcoN1 VAL 30 H 0.05 -0.02 -0.23 -0.55 8.24 7.50 3dcoN1 VAL 30 HA -0.06 0.18 0.71 -0.75 4.13 4.21 3dcoN1 VAL 30 HB 0.08 -0.05 0.06 -0.04 2.12 2.17 3dcoN1 VAL 30 HG13 -0.32 0.00 -0.25 -0.04 0.97 0.37 3dcoN1 VAL 30 HG23 -0.01 -0.02 -0.11 -0.04 0.95 0.77 3dcoN1 GLN 31 H -0.13 0.55 0.30 -0.55 8.47 8.65 3dcoN1 GLN 31 HA 0.05 0.17 0.99 -0.75 4.36 4.81 3dcoN1 GLN 31 HB2 0.00 0.04 -0.10 -0.04 2.15 2.05 3dcoN1 GLN 31 HB3 -0.03 -0.04 0.14 -0.04 2.02 2.04 3dcoN1 GLN 31 HG2 0.04 0.03 -0.36 -0.04 2.40 2.07 3dcoN1 GLN 31 HG3 0.04 0.02 -0.07 -0.04 2.39 2.34 3dcoN1 GLN 31 HE21 0.02 -0.01 -0.09 -0.04 6.97 6.86 3dcoN1 GLN 31 HE22 0.04 -0.00 -0.23 -0.04 7.69 7.46 3dcoN1 PHE 32 H 0.26 0.21 0.05 -0.55 8.34 8.31 3dcoN1 PHE 32 HA 0.02 0.24 0.85 -0.75 4.62 4.97 3dcoN1 PHE 32 HB2 0.02 -0.05 0.13 -0.04 3.15 3.22 3dcoN1 PHE 32 HB3 0.01 0.09 0.01 -0.04 3.06 3.13 3dcoN1 PHE 32 HD2 0.02 0.06 -0.08 -0.04 7.28 7.24 3dcoN1 PHE 32 HE2 0.03 -0.02 -0.29 -0.04 7.38 7.06 3dcoN1 PHE 32 HZ 0.05 0.02 -0.35 -0.04 7.32 7.00 3dcoN1 PRO 33 HA 0.08 0.06 0.32 -0.51 4.44 4.39 3dcoN1 PRO 33 HB2 0.09 0.05 -0.15 -0.04 2.28 2.23 3dcoN1 PRO 33 HB3 0.09 0.03 0.01 -0.04 2.02 2.12 3dcoN1 PRO 33 HG2 0.01 0.01 -0.09 -0.04 2.03 1.92 3dcoN1 PRO 33 HG3 0.01 0.01 -0.08 -0.04 2.03 1.94 3dcoN1 PRO 33 HD2 0.04 0.13 0.02 -0.04 3.68 3.83 3dcoN1 PRO 33 HD3 -0.05 0.29 0.11 -0.04 3.65 3.96 3dcoN1 PRO 34 HA 0.09 0.09 0.42 -0.51 4.44 4.53 3dcoN1 PRO 34 HB2 0.15 -0.00 0.04 -0.04 2.28 2.42 3dcoN1 PRO 34 HB3 0.10 0.02 0.10 -0.04 2.02 2.19 3dcoN1 PRO 34 HG2 0.07 0.02 0.08 -0.04 2.03 2.16 3dcoN1 PRO 34 HG3 0.08 0.06 0.10 -0.04 2.03 2.22 3dcoN1 PRO 34 HD2 0.10 0.07 0.17 -0.04 3.68 3.98 3dcoN1 PRO 34 HD3 0.08 0.10 0.17 -0.04 3.65 3.96 3dcoN1 TRP 35 H 0.25 0.11 -0.29 -0.55 7.97 7.49 3dcoN1 TRP 35 HA 0.02 0.19 0.88 -0.75 4.62 4.96 3dcoN1 TRP 35 HB2 0.01 0.00 -0.04 -0.04 3.23 3.16 3dcoN1 TRP 35 HB3 0.01 -0.04 0.10 -0.04 3.23 3.27 3dcoN1 TRP 35 HD1 0.01 -0.04 -0.24 -0.04 7.22 6.91 3dcoN1 TRP 35 HE1 0.01 -0.01 -0.10 -0.04 10.20 10.06 3dcoN1 TRP 35 HE3 0.01 0.01 -0.01 -0.04 7.59 7.55 3dcoN1 TRP 35 HZ2 0.00 -0.00 -0.04 -0.04 7.44 7.36 3dcoN1 TRP 35 HZ3 0.01 -0.01 -0.00 -0.04 7.13 7.08 3dcoN1 TRP 35 HH2 0.00 -0.01 -0.01 -0.04 7.19 7.13 3dcoN1 SER 36 H -0.33 0.41 0.14 -0.55 8.46 8.13 3dcoN1 SER 36 HA 0.00 0.11 0.49 -0.75 4.49 4.34 3dcoN1 SER 36 HB2 0.03 -0.14 0.13 -0.04 3.95 3.93 3dcoN1 SER 36 HB3 0.06 0.15 -0.31 -0.04 3.93 3.79 3dcoN1 ASP 37 H -0.02 0.14 0.14 -0.55 8.40 8.12 3dcoN1 ASP 37 HA -0.13 0.21 0.58 -0.75 4.63 4.54 3dcoN1 ASP 37 HB2 -0.04 0.10 0.16 -0.04 2.71 2.88 3dcoN1 ASP 37 HB3 -0.03 0.03 0.08 -0.04 2.70 2.73 3dcoN1 GLY 38 H -0.02 0.04 -0.36 -0.55 8.43 7.54 3dcoN1 GLY 38 HA2 0.03 0.06 0.29 -0.51 4.01 3.88 3dcoN1 GLY 38 HA3 -0.01 0.18 0.54 -0.51 4.01 4.21 3dcoN1 LYS 39 H 0.01 -0.08 -0.27 -0.55 8.42 7.52 3dcoN1 LYS 39 HA -0.01 0.12 0.69 -0.75 4.32 4.37 3dcoN1 LYS 39 HB2 0.00 -0.07 -0.09 -0.04 1.87 1.67 3dcoN1 LYS 39 HB3 -0.01 0.20 -0.14 -0.04 1.79 1.79 3dcoN1 LYS 39 HG2 -0.11 0.15 -0.34 -0.04 1.46 1.12 3dcoN1 LYS 39 HG3 -0.04 0.04 -0.41 -0.04 1.46 1.01 3dcoN1 LYS 39 HD2 -0.04 -0.11 -0.03 -0.04 1.69 1.48 3dcoN1 LYS 39 HD3 -0.08 0.11 0.09 -0.04 1.68 1.77 3dcoN1 LYS 39 HE2 -0.14 0.16 0.07 -0.04 2.99 3.03 3dcoN1 LYS 39 HE3 -0.06 -0.00 0.01 -0.04 2.99 2.90 3dcoN1 SER 40 H 0.03 -0.01 0.01 -0.55 8.46 7.94 3dcoN1 SER 40 HA -0.17 0.43 1.16 -0.75 4.49 5.15 3dcoN1 SER 40 HB2 -0.02 -0.07 0.02 -0.04 3.95 3.84 3dcoN1 SER 40 HB3 -0.26 0.09 0.07 -0.04 3.93 3.80 3dcoN1 LEU 41 H -0.21 0.57 0.40 -0.55 8.37 8.58 3dcoN1 LEU 41 HA -0.25 0.26 0.80 -0.75 4.35 4.41 3dcoN1 LEU 41 HB2 -0.39 -0.03 -0.02 -0.04 1.64 1.15 3dcoN1 LEU 41 HB3 -0.44 0.07 -0.25 -0.04 1.64 0.98 3dcoN1 LEU 41 HG 0.05 -0.05 -0.14 -0.04 1.64 1.46 3dcoN1 LEU 41 HD13 -0.10 -0.01 -0.22 -0.04 0.93 0.55 3dcoN1 LEU 41 HD23 0.09 0.00 -0.26 -0.04 0.89 0.68 3dcoN1 ILE 42 H -0.16 0.60 0.36 -0.55 8.25 8.50 3dcoN1 ILE 42 HA -0.02 0.46 1.12 -0.75 4.18 4.97 3dcoN1 ILE 42 HB -0.04 -0.04 0.08 -0.04 1.89 1.86 3dcoN1 ILE 42 HG12 -0.09 0.04 -0.20 -0.04 1.49 1.21 3dcoN1 ILE 42 HG13 -0.08 -0.08 -0.46 -0.04 1.21 0.55 3dcoN1 ILE 42 HG23 -0.03 -0.02 -0.32 -0.04 0.93 0.53 3dcoN1 ILE 42 HD13 -0.02 -0.00 -0.11 -0.04 0.88 0.70 3dcoN1 VAL 43 H 0.12 0.71 0.23 -0.55 8.24 8.76 3dcoN1 VAL 43 HA 0.04 0.35 0.92 -0.75 4.13 4.68 3dcoN1 VAL 43 HB 0.25 0.01 0.02 -0.04 2.12 2.36 3dcoN1 VAL 43 HG13 0.05 -0.00 -0.14 -0.04 0.97 0.83 3dcoN1 VAL 43 HG23 -0.01 0.00 -0.28 -0.04 0.95 0.62 3dcoN1 ASP 44 H 0.04 0.27 0.15 -0.55 8.40 8.31 3dcoN1 ASP 44 HA 0.03 0.05 0.35 -0.75 4.63 4.30 3dcoN1 ASP 44 HB2 0.05 -0.05 -0.07 -0.04 2.71 2.60 3dcoN1 ASP 44 HB3 0.06 0.13 0.07 -0.04 2.70 2.92 3dcoN1 GLN 45 H 0.01 0.07 -0.27 -0.55 8.47 7.74 3dcoN1 GLN 45 HA -0.02 -0.01 0.19 -0.75 4.36 3.77 3dcoN1 GLN 45 HB2 -0.01 0.27 -0.05 -0.04 2.15 2.33 3dcoN1 GLN 45 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.10 3dcoN1 GLN 45 HG2 0.00 -0.09 -0.22 -0.04 2.40 2.05 3dcoN1 GLN 45 HG3 -0.00 0.02 -0.07 -0.04 2.39 2.30 3dcoN1 GLN 45 HE21 0.00 0.02 -0.03 -0.04 6.97 6.92 3dcoN1 GLN 45 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.57 3dcoN1 ASN 46 H -0.01 0.49 -0.64 -0.55 8.53 7.83 3dcoN1 ASN 46 HA -0.17 0.12 0.80 -0.75 4.76 4.75 3dcoN1 ASN 46 HB2 0.00 0.08 0.11 -0.04 2.88 3.04 3dcoN1 ASN 46 HB3 -0.52 -0.00 -0.04 -0.04 2.79 2.19 3dcoN1 ASN 46 HD21 0.04 -0.06 0.04 -0.04 7.03 7.00 3dcoN1 ASN 46 HD22 0.09 0.08 0.06 -0.04 7.74 7.94 3dcoN1 GLU 47 H -0.31 0.18 0.17 -0.55 8.60 8.10 3dcoN1 GLU 47 HA -0.25 0.24 0.95 -0.75 4.29 4.47 3dcoN1 GLU 47 HB2 -0.13 -0.01 0.02 -0.04 2.09 1.94 3dcoN1 GLU 47 HB3 -0.14 -0.01 0.11 -0.04 1.99 1.91 3dcoN1 GLU 47 HG2 -0.45 0.01 -0.15 -0.04 2.34 1.71 3dcoN1 GLU 47 HG3 -0.21 0.04 -0.03 -0.04 2.34 2.10 3dcoN1 PHE 48 H -0.23 0.80 0.42 -0.55 8.34 8.77 3dcoN1 PHE 48 HA -0.36 0.17 0.95 -0.75 4.62 4.61 3dcoN1 PHE 48 HB2 -0.23 -0.03 0.04 -0.04 3.15 2.90 3dcoN1 PHE 48 HB3 -0.58 0.02 -0.09 -0.04 3.06 2.37 3dcoN1 PHE 48 HD2 -0.04 0.04 -0.14 -0.04 7.28 7.10 3dcoN1 PHE 48 HE2 0.02 0.01 -0.16 -0.04 7.38 7.20 3dcoN1 PHE 48 HZ 0.02 -0.00 -0.09 -0.04 7.32 7.21 3dcoN1 HIS 49 H -0.43 0.23 0.13 -0.55 8.41 7.79 3dcoN1 HIS 49 HA -0.28 0.23 1.06 -0.75 4.63 4.88 3dcoN1 HIS 49 HB2 -0.18 0.00 0.12 -0.04 3.26 3.16 3dcoN1 HIS 49 HB3 -0.14 0.08 -0.02 -0.04 3.20 3.08 3dcoN1 HIS 49 HD2 -0.17 0.05 -0.11 -0.04 6.97 6.69 3dcoN1 HIS 49 HE1 -0.05 -0.02 -0.08 -0.04 7.75 7.55 3dcoN1 PHE 50 H -0.08 0.64 0.18 -0.55 8.34 8.53 3dcoN1 PHE 50 HA 0.03 0.20 0.88 -0.75 4.62 4.97 3dcoN1 PHE 50 HB2 -0.01 0.06 0.03 -0.04 3.15 3.19 3dcoN1 PHE 50 HB3 0.02 0.06 0.17 -0.04 3.06 3.27 3dcoN1 PHE 50 HD2 0.01 0.08 -0.14 -0.04 7.28 7.19 3dcoN1 PHE 50 HE2 -0.04 -0.03 -0.36 -0.04 7.38 6.90 3dcoN1 PHE 50 HZ -0.04 0.10 -0.05 -0.04 7.32 7.28 3dcoN1 ASP 51 H 0.17 0.55 0.40 -0.55 8.40 8.97 3dcoN1 ASP 51 HA -0.11 0.16 0.84 -0.75 4.63 4.76 3dcoN1 ASP 51 HB2 -0.01 0.05 0.16 -0.04 2.71 2.87 3dcoN1 ASP 51 HB3 -0.29 0.02 0.12 -0.04 2.70 2.51 3dcoN1 HIS 52 H 0.05 0.24 0.24 -0.55 8.41 8.40 3dcoN1 HIS 52 HA -0.21 0.21 0.70 -0.75 4.63 4.57 3dcoN1 HIS 52 HB2 -0.23 -0.14 0.08 -0.04 3.26 2.93 3dcoN1 HIS 52 HB3 -1.16 0.00 -0.03 -0.04 3.20 1.98 3dcoN1 HIS 52 HD2 0.07 -0.08 -0.24 -0.04 6.97 6.67 3dcoN1 HIS 52 HE1 0.05 0.00 -0.02 -0.04 7.75 7.74 3dcoN1 ALA 53 H -0.22 0.49 0.15 -0.55 8.40 8.28 3dcoN1 ALA 53 HA 0.03 0.08 0.82 -0.75 4.34 4.52 3dcoN1 ALA 53 HB3 0.17 0.02 -0.29 -0.04 1.41 1.27 3dcoN1 PHE 54 H 0.08 0.82 0.24 -0.55 8.34 8.93 3dcoN1 PHE 54 HA 0.03 0.20 0.92 -0.75 4.62 5.01 3dcoN1 PHE 54 HB2 0.06 -0.04 0.23 -0.04 3.15 3.37 3dcoN1 PHE 54 HB3 0.02 0.04 0.04 -0.04 3.06 3.12 3dcoN1 PHE 54 HD2 0.04 0.02 -0.12 -0.04 7.28 7.17 3dcoN1 PHE 54 HE2 -0.03 0.01 -0.10 -0.04 7.38 7.22 3dcoN1 PHE 54 HZ -0.38 0.05 -0.10 -0.04 7.32 6.85 3dcoN1 PRO 55 HA -0.05 0.08 0.52 -0.51 4.44 4.48 3dcoN1 PRO 55 HB2 -0.31 -0.08 0.09 -0.04 2.28 1.94 3dcoN1 PRO 55 HB3 -1.32 0.09 0.08 -0.04 2.02 0.83 3dcoN1 PRO 55 HG2 -0.14 -0.11 0.04 -0.04 2.03 1.78 3dcoN1 PRO 55 HG3 -0.32 0.11 0.07 -0.04 2.03 1.84 3dcoN1 PRO 55 HD2 0.03 0.09 0.30 -0.04 3.68 4.06 3dcoN1 PRO 55 HD3 -0.35 0.30 0.17 -0.04 3.65 3.73 3dcoN1 ALA 56 H 0.03 0.10 0.13 -0.55 8.40 8.12 3dcoN1 ALA 56 HA 0.04 0.37 0.31 -0.75 4.34 4.31 3dcoN1 ALA 56 HB3 0.04 -0.00 -0.03 -0.04 1.41 1.38 3dcoN1 THR 57 H -0.04 -0.04 -0.59 -0.55 8.28 7.06 3dcoN1 THR 57 HA -0.00 0.15 0.55 -0.75 4.39 4.34 3dcoN1 THR 57 HB -0.02 -0.00 0.06 -0.04 4.32 4.32 3dcoN1 THR 57 HG23 -0.02 -0.01 -0.03 -0.04 1.22 1.11 3dcoN1 ILE 58 H 0.00 0.51 -0.23 -0.55 8.25 7.99 3dcoN1 ILE 58 HA -0.02 -0.04 0.47 -0.75 4.18 3.84 3dcoN1 ILE 58 HB -0.01 0.10 0.04 -0.04 1.89 1.97 3dcoN1 ILE 58 HG12 0.04 -0.01 0.08 -0.04 1.49 1.56 3dcoN1 ILE 58 HG13 0.28 -0.05 0.09 -0.04 1.21 1.49 3dcoN1 ILE 58 HG23 -0.22 0.03 -0.11 -0.04 0.93 0.59 3dcoN1 ILE 58 HD13 0.06 -0.00 -0.00 -0.04 0.88 0.90 3dcoN1 SER 59 H -0.03 0.03 0.20 -0.55 8.46 8.11 3dcoN1 SER 59 HA 0.01 0.24 0.56 -0.75 4.49 4.54 3dcoN1 SER 59 HB2 -0.04 0.02 0.20 -0.04 3.95 4.09 3dcoN1 SER 59 HB3 -0.03 0.12 0.15 -0.04 3.93 4.14 3dcoN1 GLN 60 H -0.01 0.29 0.19 -0.55 8.47 8.39 3dcoN1 GLN 60 HA -0.06 0.08 0.38 -0.75 4.36 4.01 3dcoN1 GLN 60 HB2 -0.08 0.02 0.14 -0.04 2.15 2.19 3dcoN1 GLN 60 HB3 -0.12 0.15 -0.01 -0.04 2.02 2.00 3dcoN1 GLN 60 HG2 0.05 -0.11 0.08 -0.04 2.40 2.38 3dcoN1 GLN 60 HG3 -0.17 0.06 -0.16 -0.04 2.39 2.07 3dcoN1 GLN 60 HE21 -0.81 0.14 -0.20 -0.04 6.97 6.06 3dcoN1 GLN 60 HE22 -0.86 0.33 -0.26 -0.04 7.69 6.86 3dcoN1 ASP 61 H -0.05 0.12 -0.06 -0.55 8.40 7.86 3dcoN1 ASP 61 HA 0.02 0.11 0.35 -0.75 4.63 4.35 3dcoN1 ASP 61 HB2 -0.03 0.07 0.09 -0.04 2.71 2.79 3dcoN1 ASP 61 HB3 -0.03 -0.07 0.08 -0.04 2.70 2.64 3dcoN1 GLU 62 H -0.05 0.05 -0.27 -0.55 8.60 7.79 3dcoN1 GLU 62 HA -0.04 0.07 0.38 -0.75 4.29 3.95 3dcoN1 GLU 62 HB2 -0.06 -0.07 0.12 -0.04 2.09 2.03 3dcoN1 GLU 62 HB3 -0.08 0.07 -0.08 -0.04 1.99 1.86 3dcoN1 GLU 62 HG2 -0.02 -0.04 0.03 -0.04 2.34 2.27 3dcoN1 GLU 62 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 3dcoN1 MET 63 H -0.19 0.54 -0.20 -0.55 8.47 8.08 3dcoN1 MET 63 HA -0.76 0.02 0.35 -0.75 4.52 3.38 3dcoN1 MET 63 HB2 -0.47 0.06 -0.01 -0.04 2.15 1.69 3dcoN1 MET 63 HB3 -0.21 0.10 0.08 -0.04 2.03 1.96 3dcoN1 MET 63 HG2 -0.69 -0.05 -0.05 -0.04 2.63 1.80 3dcoN1 MET 63 HG3 -0.35 0.01 -0.10 -0.04 2.56 2.07 3dcoN1 MET 63 HE3 -0.08 -0.03 -0.25 -0.04 2.10 1.70 3dcoN1 TYR 64 H -0.00 0.69 -0.17 -0.55 8.29 8.26 3dcoN1 TYR 64 HA -0.11 -0.02 0.40 -0.75 4.56 4.07 3dcoN1 TYR 64 HB2 -0.10 0.03 0.01 -0.04 3.06 2.95 3dcoN1 TYR 64 HB3 -0.10 0.12 0.12 -0.04 2.98 3.08 3dcoN1 TYR 64 HD2 -0.07 0.03 -0.06 -0.04 7.15 7.00 3dcoN1 TYR 64 HE2 -0.06 0.02 -0.13 -0.04 6.85 6.64 3dcoN1 GLN 65 H -0.02 0.70 -0.04 -0.55 8.47 8.56 3dcoN1 GLN 65 HA -0.30 -0.05 0.40 -0.75 4.36 3.65 3dcoN1 GLN 65 HB2 -0.04 0.06 0.15 -0.04 2.15 2.27 3dcoN1 GLN 65 HB3 -0.05 -0.03 0.01 -0.04 2.02 1.91 3dcoN1 GLN 65 HG2 0.11 0.16 0.12 -0.04 2.40 2.75 3dcoN1 GLN 65 HG3 0.02 -0.10 -0.05 -0.04 2.39 2.22 3dcoN1 GLN 65 HE21 0.13 -0.00 -0.03 -0.04 6.97 7.03 3dcoN1 GLN 65 HE22 0.23 -0.01 -0.03 -0.04 7.69 7.84 3dcoN1 ALA 66 H -0.13 0.56 -0.20 -0.55 8.40 8.09 3dcoN1 ALA 66 HA -0.04 0.07 0.51 -0.75 4.34 4.12 3dcoN1 ALA 66 HB3 0.02 -0.02 0.05 -0.04 1.41 1.43 3dcoN1 LEU 67 H -0.18 0.48 -0.07 -0.55 8.37 8.05 3dcoN1 LEU 67 HA -0.14 0.21 0.82 -0.75 4.35 4.48 3dcoN1 LEU 67 HB2 -0.05 -0.06 -0.02 -0.04 1.64 1.47 3dcoN1 LEU 67 HB3 -0.09 0.06 0.04 -0.04 1.64 1.60 3dcoN1 LEU 67 HG 0.01 -0.01 -0.22 -0.04 1.64 1.38 3dcoN1 LEU 67 HD13 0.09 -0.00 -0.10 -0.04 0.93 0.88 3dcoN1 LEU 67 HD23 0.11 -0.02 -0.18 -0.04 0.89 0.76 3dcoN1 ILE 68 H -0.30 0.48 0.14 -0.55 8.25 8.02 3dcoN1 ILE 68 HA -0.13 0.22 0.97 -0.75 4.18 4.49 3dcoN1 ILE 68 HB -0.30 0.02 0.09 -0.04 1.89 1.66 3dcoN1 ILE 68 HG12 -0.06 -0.04 -0.17 -0.04 1.49 1.18 3dcoN1 ILE 68 HG13 0.06 -0.03 -0.08 -0.04 1.21 1.12 3dcoN1 ILE 68 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.77 3dcoN1 ILE 68 HD13 -0.01 0.04 -0.20 -0.04 0.88 0.67 3dcoN1 LEU 69 H -0.74 0.59 0.12 -0.55 8.37 7.79 3dcoN1 LEU 69 HA -0.33 -0.04 0.29 -0.75 4.35 3.51 3dcoN1 LEU 69 HB2 -0.60 -0.07 0.05 -0.04 1.64 0.98 3dcoN1 LEU 69 HB3 -0.28 0.32 0.15 -0.04 1.64 1.79 3dcoN1 LEU 69 HG -0.10 -0.01 -0.23 -0.04 1.64 1.26 3dcoN1 LEU 69 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 3dcoN1 LEU 69 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 3dcoN1 PRO 70 HA -0.10 0.01 0.36 -0.51 4.44 4.20 3dcoN1 PRO 70 HB2 -0.08 0.07 -0.13 -0.04 2.28 2.09 3dcoN1 PRO 70 HB3 -0.07 -0.00 0.01 -0.04 2.02 1.92 3dcoN1 PRO 70 HG2 -0.05 0.20 -0.07 -0.04 2.03 2.07 3dcoN1 PRO 70 HG3 -0.07 -0.02 -0.01 -0.04 2.03 1.89 3dcoN1 PRO 70 HD2 -0.16 0.07 -0.73 -0.04 3.68 2.81 3dcoN1 PRO 70 HD3 -0.20 0.29 -0.09 -0.04 3.65 3.62 3dcoN1 LEU 71 H -0.15 0.54 -0.39 -0.55 8.37 7.83 3dcoN1 LEU 71 HA -0.29 0.04 0.43 -0.75 4.35 3.77 3dcoN1 LEU 71 HB2 -0.10 0.15 0.05 -0.04 1.64 1.70 3dcoN1 LEU 71 HB3 -0.13 -0.07 0.00 -0.04 1.64 1.40 3dcoN1 LEU 71 HG -0.10 0.11 0.02 -0.04 1.64 1.63 3dcoN1 LEU 71 HD13 -0.03 -0.03 -0.07 -0.04 0.93 0.75 3dcoN1 LEU 71 HD23 -0.18 -0.01 -0.09 -0.04 0.89 0.58 3dcoN1 VAL 72 H -0.10 0.51 -0.24 -0.55 8.24 7.85 3dcoN1 VAL 72 HA -0.05 0.01 0.30 -0.75 4.13 3.64 3dcoN1 VAL 72 HB -0.04 0.14 0.10 -0.04 2.12 2.29 3dcoN1 VAL 72 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.68 3dcoN1 VAL 72 HG23 0.01 -0.00 -0.02 -0.04 0.95 0.90 3dcoN1 ASP 73 H -0.07 0.29 -0.20 -0.55 8.40 7.86 3dcoN1 ASP 73 HA -0.02 0.04 0.38 -0.75 4.63 4.28 3dcoN1 ASP 73 HB2 -0.06 0.12 0.09 -0.04 2.71 2.81 3dcoN1 ASP 73 HB3 -0.03 0.01 -0.06 -0.04 2.70 2.58 3dcoN1 LYS 74 H -0.15 0.23 -0.31 -0.55 8.42 7.64 3dcoN1 LYS 74 HA 0.03 0.03 0.36 -0.75 4.32 3.98 3dcoN1 LYS 74 HB2 -0.38 0.13 0.09 -0.04 1.87 1.67 3dcoN1 LYS 74 HB3 -0.43 -0.00 -0.01 -0.04 1.79 1.31 3dcoN1 LYS 74 HG2 -0.39 0.16 0.09 -0.04 1.46 1.29 3dcoN1 LYS 74 HG3 -1.27 -0.02 -0.03 -0.04 1.46 0.09 3dcoN1 LYS 74 HD2 -0.40 0.02 -0.03 -0.04 1.69 1.24 3dcoN1 LYS 74 HD3 -0.19 -0.07 -0.09 -0.04 1.68 1.29 3dcoN1 LYS 74 HE2 -0.17 0.04 -0.03 -0.04 2.99 2.79 3dcoN1 LYS 74 HE3 -0.19 0.00 -0.06 -0.04 2.99 2.70 3dcoN1 LEU 75 H -0.06 0.60 -0.12 -0.55 8.37 8.25 3dcoN1 LEU 75 HA 0.04 0.32 0.39 -0.75 4.35 4.34 3dcoN1 LEU 75 HB2 -0.03 -0.01 0.02 -0.04 1.64 1.59 3dcoN1 LEU 75 HB3 -0.02 0.10 0.11 -0.04 1.64 1.79 3dcoN1 LEU 75 HG 0.01 -0.02 -0.33 -0.04 1.64 1.26 3dcoN1 LEU 75 HD13 -0.00 0.04 -0.36 -0.04 0.93 0.56 3dcoN1 LEU 75 HD23 -0.03 -0.03 -0.15 -0.04 0.89 0.65 3dcoN1 LEU 76 H 0.00 0.51 -0.18 -0.55 8.37 8.15 3dcoN1 LEU 76 HA 0.01 -0.01 0.35 -0.75 4.35 3.95 3dcoN1 LEU 76 HB2 0.01 0.10 0.12 -0.04 1.64 1.83 3dcoN1 LEU 76 HB3 0.01 -0.04 -0.03 -0.04 1.64 1.55 3dcoN1 LEU 76 HG 0.02 -0.04 -0.03 -0.04 1.64 1.54 3dcoN1 LEU 76 HD13 -0.01 0.07 -0.05 -0.04 0.93 0.91 3dcoN1 LEU 76 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 3dcoN1 GLU 77 H 0.07 0.40 -0.39 -0.55 8.60 8.13 3dcoN1 GLU 77 HA -0.01 0.01 0.53 -0.75 4.29 4.07 3dcoN1 GLU 77 HB2 0.36 0.08 0.14 -0.04 2.09 2.63 3dcoN1 GLU 77 HB3 0.22 -0.08 0.12 -0.04 1.99 2.21 3dcoN1 GLU 77 HG2 0.07 -0.07 0.00 -0.04 2.34 2.30 3dcoN1 GLU 77 HG3 0.07 0.27 0.02 -0.04 2.34 2.66 3dcoN1 GLY 78 H -0.03 0.43 -0.50 -0.55 8.43 7.79 3dcoN1 GLY 78 HA2 -0.17 -0.05 0.20 -0.51 4.01 3.48 3dcoN1 GLY 78 HA3 -0.44 0.10 0.77 -0.51 4.01 3.93 3dcoN1 PHE 79 H 0.18 0.46 0.04 -0.55 8.34 8.47 3dcoN1 PHE 79 HA 0.04 0.15 0.76 -0.75 4.62 4.82 3dcoN1 PHE 79 HB2 0.11 -0.13 -0.06 -0.04 3.15 3.03 3dcoN1 PHE 79 HB3 0.27 0.11 0.12 -0.04 3.06 3.52 3dcoN1 PHE 79 HD2 0.06 0.41 0.14 -0.04 7.28 7.85 3dcoN1 PHE 79 HE2 0.03 -0.05 0.01 -0.04 7.38 7.33 3dcoN1 PHE 79 HZ 0.04 -0.06 -0.01 -0.04 7.32 7.25 3dcoN1 GLN 80 H 0.16 0.21 0.30 -0.55 8.47 8.59 3dcoN1 GLN 80 HA 0.03 -0.06 0.76 -0.75 4.36 4.33 3dcoN1 GLN 80 HB2 0.06 0.05 0.26 -0.04 2.15 2.47 3dcoN1 GLN 80 HB3 -0.00 -0.08 0.19 -0.04 2.02 2.08 3dcoN1 GLN 80 HG2 0.02 0.04 0.20 -0.04 2.40 2.62 3dcoN1 GLN 80 HG3 -0.03 0.25 0.15 -0.04 2.39 2.73 3dcoN1 GLN 80 HE21 -0.07 0.45 0.32 -0.04 6.97 7.63 3dcoN1 GLN 80 HE22 -0.04 0.01 0.14 -0.04 7.69 7.76 3dcoN1 CYS 81 H 0.01 0.73 0.49 -0.55 8.50 9.18 3dcoN1 CYS 81 HA 0.11 0.20 1.09 -0.75 4.58 5.22 3dcoN1 CYS 81 HB2 -0.01 -0.03 0.18 -0.04 2.97 3.06 3dcoN1 CYS 81 HB3 -0.01 -0.06 -0.00 -0.04 2.97 2.85 3dcoN1 THR 82 H 0.02 0.55 0.30 -0.55 8.28 8.59 3dcoN1 THR 82 HA -0.04 0.17 1.06 -0.75 4.39 4.83 3dcoN1 THR 82 HB -0.07 0.01 0.17 -0.04 4.32 4.39 3dcoN1 THR 82 HG23 -0.09 -0.03 -0.18 -0.04 1.22 0.88 3dcoN1 ALA 83 H -0.05 0.84 0.36 -0.55 8.40 9.01 3dcoN1 ALA 83 HA -0.04 0.25 0.98 -0.75 4.34 4.77 3dcoN1 ALA 83 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.38 3dcoN1 LEU 84 H -0.07 0.79 0.35 -0.55 8.37 8.89 3dcoN1 LEU 84 HA -0.00 0.24 1.23 -0.75 4.35 5.06 3dcoN1 LEU 84 HB2 -0.11 0.01 -0.14 -0.04 1.64 1.36 3dcoN1 LEU 84 HB3 -0.20 0.02 0.08 -0.04 1.64 1.50 3dcoN1 LEU 84 HG 0.03 0.05 -0.09 -0.04 1.64 1.58 3dcoN1 LEU 84 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.69 3dcoN1 LEU 84 HD23 0.19 -0.03 -0.44 -0.04 0.89 0.57 3dcoN1 ALA 85 H 0.06 0.76 0.42 -0.55 8.40 9.09 3dcoN1 ALA 85 HA 0.12 0.32 1.01 -0.75 4.34 5.03 3dcoN1 ALA 85 HB3 0.05 -0.03 0.15 -0.04 1.41 1.54 3dcoN1 TYR 86 H 0.01 0.68 0.45 -0.55 8.29 8.88 3dcoN1 TYR 86 HA 0.02 0.17 0.78 -0.75 4.56 4.78 3dcoN1 TYR 86 HB2 -0.06 -0.06 0.12 -0.04 3.06 3.03 3dcoN1 TYR 86 HB3 0.03 0.01 -0.23 -0.04 2.98 2.76 3dcoN1 TYR 86 HD2 0.04 -0.00 -0.12 -0.04 7.15 7.03 3dcoN1 TYR 86 HE2 0.06 0.02 -0.07 -0.04 6.85 6.82 3dcoN1 GLY 87 H 0.13 0.20 0.20 -0.55 8.43 8.41 3dcoN1 GLY 87 HA2 -0.04 0.01 0.41 -0.51 4.01 3.87 3dcoN1 GLY 87 HA3 -0.16 0.39 1.05 -0.51 4.01 4.77 3dcoN1 GLN 88 H -0.03 0.22 0.18 -0.55 8.47 8.29 3dcoN1 GLN 88 HA 0.01 -0.17 0.50 -0.75 4.36 3.95 3dcoN1 GLN 88 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.22 3dcoN1 GLN 88 HB3 -0.01 0.02 0.04 -0.04 2.02 2.03 3dcoN1 GLN 88 HG2 0.01 0.26 -0.02 -0.04 2.40 2.61 3dcoN1 GLN 88 HG3 0.01 -0.07 0.13 -0.04 2.39 2.41 3dcoN1 GLN 88 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 3dcoN1 GLN 88 HE22 0.01 0.04 0.04 -0.04 7.69 7.74 3dcoN1 THR 89 H 0.01 0.06 0.25 -0.55 8.28 8.06 3dcoN1 THR 89 HA 0.02 0.03 0.45 -0.75 4.39 4.14 3dcoN1 THR 89 HB 0.01 0.03 0.16 -0.04 4.32 4.48 3dcoN1 THR 89 HG23 0.01 0.03 0.01 -0.04 1.22 1.23 3dcoN1 GLY 90 H 0.01 0.07 0.22 -0.55 8.43 8.19 3dcoN1 GLY 90 HA2 0.00 0.01 0.35 -0.51 4.01 3.87 3dcoN1 GLY 90 HA3 0.01 0.18 0.53 -0.51 4.01 4.21 3dcoN1 THR 91 H 0.00 0.22 -0.10 -0.55 8.28 7.85 3dcoN1 THR 91 HA -0.02 0.24 0.69 -0.75 4.39 4.55 3dcoN1 THR 91 HB -0.03 -0.03 -0.30 -0.04 4.32 3.92 3dcoN1 THR 91 HG23 -0.02 0.00 -0.27 -0.04 1.22 0.88 3dcoN1 GLY 92 H 0.01 -0.05 -0.17 -0.55 8.43 7.68 3dcoN1 GLY 92 HA2 0.05 -0.01 0.22 -0.51 4.01 3.77 3dcoN1 GLY 92 HA3 0.04 0.34 0.66 -0.51 4.01 4.54 3dcoN1 LYS 93 H 0.03 0.05 -0.08 -0.55 8.42 7.87 3dcoN1 LYS 93 HA 0.04 0.17 0.34 -0.75 4.32 4.12 3dcoN1 LYS 93 HB2 0.04 -0.08 0.06 -0.04 1.87 1.85 3dcoN1 LYS 93 HB3 0.05 0.09 -0.06 -0.04 1.79 1.83 3dcoN1 LYS 93 HG2 0.00 0.08 -0.18 -0.04 1.46 1.32 3dcoN1 LYS 93 HG3 0.01 -0.10 -0.18 -0.04 1.46 1.14 3dcoN1 LYS 93 HD2 0.07 0.09 -0.33 -0.04 1.69 1.48 3dcoN1 LYS 93 HD3 0.02 -0.07 -0.54 -0.04 1.68 1.05 3dcoN1 LYS 93 HE2 0.05 -0.01 -0.09 -0.04 2.99 2.90 3dcoN1 LYS 93 HE3 0.07 0.20 -0.29 -0.04 2.99 2.92 3dcoN1 SER 94 H 0.06 0.07 -0.05 -0.55 8.46 7.99 3dcoN1 SER 94 HA 0.03 0.12 0.34 -0.75 4.49 4.22 3dcoN1 SER 94 HB2 0.06 -0.05 0.03 -0.04 3.95 3.95 3dcoN1 SER 94 HB3 0.04 0.05 -0.04 -0.04 3.93 3.93 3dcoN1 TYR 95 H 0.16 -0.03 -0.38 -0.55 8.29 7.49 3dcoN1 TYR 95 HA -0.00 0.07 0.38 -0.75 4.56 4.26 3dcoN1 TYR 95 HB2 -0.01 -0.05 0.04 -0.04 3.06 3.01 3dcoN1 TYR 95 HB3 0.00 0.02 0.06 -0.04 2.98 3.03 3dcoN1 TYR 95 HD2 -0.00 -0.01 -0.08 -0.04 7.15 7.02 3dcoN1 TYR 95 HE2 0.04 -0.01 -0.03 -0.04 6.85 6.80 3dcoN1 SER 96 H 0.14 0.61 -0.15 -0.55 8.46 8.52 3dcoN1 SER 96 HA -0.08 0.06 0.35 -0.75 4.49 4.07 3dcoN1 SER 96 HB2 0.05 0.06 0.13 -0.04 3.95 4.14 3dcoN1 SER 96 HB3 0.02 -0.05 -0.05 -0.04 3.93 3.81 3dcoN1 MET 97 H -0.01 0.52 -0.10 -0.55 8.47 8.33 3dcoN1 MET 97 HA -0.04 0.07 0.54 -0.75 4.52 4.33 3dcoN1 MET 97 HB2 -0.02 -0.02 -0.02 -0.04 2.15 2.05 3dcoN1 MET 97 HB3 -0.04 -0.01 -0.03 -0.04 2.03 1.91 3dcoN1 MET 97 HG2 0.01 0.19 0.05 -0.04 2.63 2.85 3dcoN1 MET 97 HG3 0.00 0.07 -0.10 -0.04 2.56 2.49 3dcoN1 MET 97 HE3 -0.00 -0.04 -0.18 -0.04 2.10 1.84 3dcoN1 GLY 98 H -0.09 0.41 -0.35 -0.55 8.43 7.85 3dcoN1 GLY 98 HA2 -0.12 0.10 0.35 -0.51 4.01 3.83 3dcoN1 GLY 98 HA3 -0.11 -0.09 0.47 -0.51 4.01 3.77 3dcoN1 MET 99 H -0.04 0.35 0.07 -0.55 8.47 8.30 3dcoN1 MET 99 HA -0.08 0.15 0.42 -0.75 4.52 4.25 3dcoN1 MET 99 HB2 0.00 -0.08 0.02 -0.04 2.15 2.05 3dcoN1 MET 99 HB3 0.01 0.04 0.02 -0.04 2.03 2.07 3dcoN1 MET 99 HG2 -0.03 -0.05 -0.10 -0.04 2.63 2.40 3dcoN1 MET 99 HG3 0.00 -0.04 -0.04 -0.04 2.56 2.44 3dcoN1 MET 99 HE3 -0.17 -0.01 -0.06 -0.04 2.10 1.82 3dcoN1 THR 100 H -0.03 0.00 -0.29 -0.55 8.28 7.41 3dcoN1 THR 100 HA -0.01 0.18 0.55 -0.75 4.39 4.35 3dcoN1 THR 100 HB -0.01 -0.03 -0.10 -0.04 4.32 4.14 3dcoN1 THR 100 HG23 -0.00 0.04 -0.16 -0.04 1.22 1.06 3dcoN1 PRO 101 HA -0.20 0.11 0.36 -0.51 4.44 4.19 3dcoN1 PRO 101 HB2 -0.21 -0.08 0.08 -0.04 2.28 2.03 3dcoN1 PRO 101 HB3 -1.07 0.03 0.09 -0.04 2.02 1.04 3dcoN1 PRO 101 HG2 -0.14 0.04 0.03 -0.04 2.03 1.92 3dcoN1 PRO 101 HG3 -0.18 0.06 -0.13 -0.04 2.03 1.74 3dcoN1 PRO 101 HD2 -0.05 0.06 0.12 -0.04 3.68 3.78 3dcoN1 PRO 101 HD3 -0.04 0.25 0.17 -0.04 3.65 3.99 3dcoN1 PRO 102 HA 0.02 0.09 0.29 -0.51 4.44 4.34 3dcoN1 PRO 102 HB2 0.12 -0.06 0.02 -0.04 2.28 2.32 3dcoN1 PRO 102 HB3 0.03 0.02 0.03 -0.04 2.02 2.07 3dcoN1 PRO 102 HG2 0.03 -0.01 0.02 -0.04 2.03 2.02 3dcoN1 PRO 102 HG3 -0.02 0.10 0.07 -0.04 2.03 2.14 3dcoN1 PRO 102 HD2 0.01 -0.02 0.13 -0.04 3.68 3.77 3dcoN1 PRO 102 HD3 -0.06 0.26 0.09 -0.04 3.65 3.91 3dcoN1 GLY 103 H 0.65 0.06 -0.26 -0.55 8.43 8.33 3dcoN1 GLY 103 HA2 0.07 0.03 0.33 -0.51 4.01 3.92 3dcoN1 GLY 103 HA3 0.11 -0.00 0.23 -0.51 4.01 3.84 3dcoN1 GLU 104 H 0.15 0.29 -0.37 -0.55 8.60 8.12 3dcoN1 GLU 104 HA 0.06 0.12 0.67 -0.75 4.29 4.38 3dcoN1 GLU 104 HB2 0.04 -0.03 0.16 -0.04 2.09 2.22 3dcoN1 GLU 104 HB3 0.08 -0.05 0.01 -0.04 1.99 1.99 3dcoN1 GLU 104 HG2 0.08 -0.06 0.00 -0.04 2.34 2.32 3dcoN1 GLU 104 HG3 0.03 0.08 -0.07 -0.04 2.34 2.34 3dcoN1 ILE 105 H 0.05 0.52 -0.51 -0.55 8.25 7.77 3dcoN1 ILE 105 HA 0.04 0.05 0.73 -0.75 4.18 4.25 3dcoN1 ILE 105 HB 0.02 0.08 -0.07 -0.04 1.89 1.89 3dcoN1 ILE 105 HG12 0.02 0.11 -0.79 -0.04 1.49 0.79 3dcoN1 ILE 105 HG13 -0.00 -0.03 -0.36 -0.04 1.21 0.77 3dcoN1 ILE 105 HG23 0.04 0.02 -0.33 -0.04 0.93 0.62 3dcoN1 ILE 105 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 3dcoN1 LEU 106 H 0.11 0.09 0.06 -0.55 8.37 8.08 3dcoN1 LEU 106 HA 0.06 0.16 0.47 -0.75 4.35 4.29 3dcoN1 LEU 106 HB2 0.32 -0.00 0.12 -0.04 1.64 2.04 3dcoN1 LEU 106 HB3 0.16 -0.10 -0.01 -0.04 1.64 1.64 3dcoN1 LEU 106 HG 0.07 0.02 0.05 -0.04 1.64 1.74 3dcoN1 LEU 106 HD13 0.06 0.03 -0.07 -0.04 0.93 0.91 3dcoN1 LEU 106 HD23 0.12 0.00 0.01 -0.04 0.89 0.98 3dcoN1 PRO 107 HA -0.02 0.12 0.41 -0.51 4.44 4.44 3dcoN1 PRO 107 HB2 -0.02 -0.06 0.13 -0.04 2.28 2.29 3dcoN1 PRO 107 HB3 -0.02 0.05 0.08 -0.04 2.02 2.09 3dcoN1 PRO 107 HG2 -0.00 0.04 0.11 -0.04 2.03 2.14 3dcoN1 PRO 107 HG3 0.00 0.09 0.13 -0.04 2.03 2.21 3dcoN1 PRO 107 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 3dcoN1 PRO 107 HD3 0.03 0.23 0.27 -0.04 3.65 4.13 3dcoN1 GLU 108 H -0.08 0.11 -0.11 -0.55 8.60 7.97 3dcoN1 GLU 108 HA -0.11 0.09 0.44 -0.75 4.29 3.96 3dcoN1 GLU 108 HB2 -0.18 -0.02 0.13 -0.04 2.09 1.98 3dcoN1 GLU 108 HB3 -0.12 -0.00 0.10 -0.04 1.99 1.92 3dcoN1 GLU 108 HG2 -0.26 -0.06 -0.03 -0.04 2.34 1.95 3dcoN1 GLU 108 HG3 -0.96 0.08 -0.31 -0.04 2.34 1.10 3dcoN1 HIS 109 H -0.02 0.39 -0.48 -0.55 8.41 7.76 3dcoN1 HIS 109 HA 0.01 0.12 0.74 -0.75 4.63 4.75 3dcoN1 HIS 109 HB2 0.04 0.08 0.02 -0.04 3.26 3.36 3dcoN1 HIS 109 HB3 0.14 -0.02 0.08 -0.04 3.20 3.35 3dcoN1 HIS 109 HD2 0.05 -0.07 -0.02 -0.04 6.97 6.88 3dcoN1 HIS 109 HE1 0.06 0.02 -0.04 -0.04 7.75 7.75 3dcoN1 LEU 110 H -0.05 0.30 -0.23 -0.55 8.37 7.84 3dcoN1 LEU 110 HA -0.09 -0.03 0.37 -0.75 4.35 3.85 3dcoN1 LEU 110 HB2 -0.09 0.06 0.08 -0.04 1.64 1.65 3dcoN1 LEU 110 HB3 -0.10 -0.04 -0.04 -0.04 1.64 1.41 3dcoN1 LEU 110 HG -0.02 0.07 -0.09 -0.04 1.64 1.55 3dcoN1 LEU 110 HD13 -0.04 -0.01 -0.00 -0.04 0.93 0.83 3dcoN1 LEU 110 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 3dcoN1 GLY 111 H -0.15 0.02 0.14 -0.55 8.43 7.89 3dcoN1 GLY 111 HA2 -0.22 0.20 0.50 -0.51 4.01 3.97 3dcoN1 GLY 111 HA3 -0.19 -0.02 0.20 -0.51 4.01 3.50 3dcoN1 ILE 112 H -0.10 0.53 0.03 -0.55 8.25 8.16 3dcoN1 ILE 112 HA -0.08 -0.01 0.34 -0.75 4.18 3.68 3dcoN1 ILE 112 HB -0.03 0.02 0.20 -0.04 1.89 2.04 3dcoN1 ILE 112 HG12 0.13 -0.09 -0.01 -0.04 1.49 1.48 3dcoN1 ILE 112 HG13 -0.01 0.22 0.10 -0.04 1.21 1.47 3dcoN1 ILE 112 HG23 0.06 -0.01 -0.18 -0.04 0.93 0.75 3dcoN1 ILE 112 HD13 0.01 -0.02 -0.15 -0.04 0.88 0.68 3dcoN1 LEU 113 H -0.09 0.65 0.00 -0.55 8.37 8.38 3dcoN1 LEU 113 HA -0.09 0.00 0.37 -0.75 4.35 3.88 3dcoN1 LEU 113 HB2 -0.10 0.21 0.21 -0.04 1.64 1.91 3dcoN1 LEU 113 HB3 -0.10 -0.06 -0.04 -0.04 1.64 1.41 3dcoN1 LEU 113 HG -0.10 0.00 0.04 -0.04 1.64 1.54 3dcoN1 LEU 113 HD13 -0.16 -0.00 -0.10 -0.04 0.93 0.63 3dcoN1 LEU 113 HD23 -0.10 -0.02 -0.03 -0.04 0.89 0.69 3dcoN1 PRO 114 HA -0.09 0.00 0.43 -0.51 4.44 4.27 3dcoN1 PRO 114 HB2 -0.08 0.01 -0.04 -0.04 2.28 2.13 3dcoN1 PRO 114 HB3 -0.05 0.00 0.07 -0.04 2.02 2.00 3dcoN1 PRO 114 HG2 -0.15 0.25 -0.07 -0.04 2.03 2.02 3dcoN1 PRO 114 HG3 -0.09 -0.03 0.03 -0.04 2.03 1.90 3dcoN1 PRO 114 HD2 -0.13 -0.01 -0.38 -0.04 3.68 3.12 3dcoN1 PRO 114 HD3 -0.09 0.27 0.11 -0.04 3.65 3.90 3dcoN1 ARG 115 H -0.27 0.47 -0.35 -0.55 8.46 7.76 3dcoN1 ARG 115 HA -0.31 0.01 0.42 -0.75 4.34 3.71 3dcoN1 ARG 115 HB2 -1.03 0.10 0.04 -0.04 1.90 0.97 3dcoN1 ARG 115 HB3 -1.35 -0.08 -0.05 -0.04 1.80 0.28 3dcoN1 ARG 115 HG2 -0.31 -0.10 -0.09 -0.04 1.67 1.13 3dcoN1 ARG 115 HG3 -0.30 0.26 -0.13 -0.04 1.67 1.46 3dcoN1 ARG 115 HD2 -0.32 -0.01 -0.25 -0.04 3.22 2.61 3dcoN1 ARG 115 HD3 -0.32 -0.11 -0.13 -0.04 3.22 2.62 3dcoN1 ALA 116 H -0.24 0.73 -0.05 -0.55 8.40 8.29 3dcoN1 ALA 116 HA 0.12 0.00 0.36 -0.75 4.34 4.07 3dcoN1 ALA 116 HB3 0.02 0.03 0.04 -0.04 1.41 1.46 3dcoN1 LEU 117 H -0.15 0.62 -0.10 -0.55 8.37 8.19 3dcoN1 LEU 117 HA -0.33 0.03 0.33 -0.75 4.35 3.63 3dcoN1 LEU 117 HB2 -0.19 0.08 0.05 -0.04 1.64 1.53 3dcoN1 LEU 117 HB3 -0.16 0.06 0.06 -0.04 1.64 1.55 3dcoN1 LEU 117 HG -0.68 -0.06 -0.27 -0.04 1.64 0.59 3dcoN1 LEU 117 HD13 -0.67 0.00 -0.07 -0.04 0.93 0.16 3dcoN1 LEU 117 HD23 -0.00 -0.02 -0.13 -0.04 0.89 0.70 3dcoN1 GLY 118 H -0.13 0.46 -0.39 -0.55 8.43 7.83 3dcoN1 GLY 118 HA2 0.08 -0.05 0.38 -0.51 4.01 3.90 3dcoN1 GLY 118 HA3 -0.03 0.09 0.30 -0.51 4.01 3.86 3dcoN1 ASP 119 H -0.04 0.52 -0.11 -0.55 8.40 8.22 3dcoN1 ASP 119 HA 0.03 -0.00 0.45 -0.75 4.63 4.36 3dcoN1 ASP 119 HB2 0.09 0.12 0.11 -0.04 2.71 2.99 3dcoN1 ASP 119 HB3 0.05 -0.03 0.01 -0.04 2.70 2.69 3dcoN1 ILE 120 H -0.09 0.49 -0.28 -0.55 8.25 7.82 3dcoN1 ILE 120 HA -0.03 0.05 0.42 -0.75 4.18 3.87 3dcoN1 ILE 120 HB -0.30 0.08 0.13 -0.04 1.89 1.75 3dcoN1 ILE 120 HG12 -0.06 -0.00 -0.05 -0.04 1.49 1.34 3dcoN1 ILE 120 HG13 -0.07 0.16 -0.02 -0.04 1.21 1.24 3dcoN1 ILE 120 HG23 -0.10 -0.01 -0.20 -0.04 0.93 0.58 3dcoN1 ILE 120 HD13 -0.11 -0.03 -0.18 -0.04 0.88 0.51 3dcoN1 PHE 121 H -0.12 0.61 -0.07 -0.55 8.34 8.21 3dcoN1 PHE 121 HA -0.00 0.04 0.35 -0.75 4.62 4.24 3dcoN1 PHE 121 HB2 -0.01 0.11 0.15 -0.04 3.15 3.37 3dcoN1 PHE 121 HB3 -0.00 -0.04 -0.03 -0.04 3.06 2.95 3dcoN1 PHE 121 HD2 -0.02 -0.02 -0.09 -0.04 7.28 7.11 3dcoN1 PHE 121 HE2 -0.05 -0.04 -0.25 -0.04 7.38 7.00 3dcoN1 PHE 121 HZ -0.06 -0.18 -0.53 -0.04 7.32 6.50 3dcoN1 GLU 122 H 0.13 0.50 -0.16 -0.55 8.60 8.53 3dcoN1 GLU 122 HA 0.07 -0.00 0.36 -0.75 4.29 3.97 3dcoN1 GLU 122 HB2 0.06 0.03 0.11 -0.04 2.09 2.25 3dcoN1 GLU 122 HB3 0.05 0.09 0.14 -0.04 1.99 2.23 3dcoN1 GLU 122 HG2 0.03 0.02 -0.23 -0.04 2.34 2.13 3dcoN1 GLU 122 HG3 0.03 -0.04 0.01 -0.04 2.34 2.30 3dcoN1 ARG 123 H 0.05 0.56 -0.20 -0.55 8.46 8.31 3dcoN1 ARG 123 HA 0.03 0.01 0.46 -0.75 4.34 4.09 3dcoN1 ARG 123 HB2 0.02 0.12 0.08 -0.04 1.90 2.09 3dcoN1 ARG 123 HB3 0.02 -0.03 0.01 -0.04 1.80 1.76 3dcoN1 ARG 123 HG2 0.02 -0.07 -0.01 -0.04 1.67 1.57 3dcoN1 ARG 123 HG3 0.03 0.17 0.10 -0.04 1.67 1.92 3dcoN1 ARG 123 HD2 0.01 0.03 -0.12 -0.04 3.22 3.10 3dcoN1 ARG 123 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 3dcoN1 VAL 124 H 0.07 0.52 -0.23 -0.55 8.24 8.05 3dcoN1 VAL 124 HA 0.05 0.06 0.46 -0.75 4.13 3.94 3dcoN1 VAL 124 HB 0.14 0.09 0.16 -0.04 2.12 2.46 3dcoN1 VAL 124 HG13 0.07 -0.02 -0.12 -0.04 0.97 0.86 3dcoN1 VAL 124 HG23 0.06 0.04 -0.03 -0.04 0.95 0.98 3dcoN1 THR 125 H 0.07 0.61 -0.11 -0.55 8.28 8.30 3dcoN1 THR 125 HA 0.03 0.05 0.52 -0.75 4.39 4.23 3dcoN1 THR 125 HB 0.03 0.09 0.08 -0.04 4.32 4.49 3dcoN1 THR 125 HG23 0.00 -0.03 0.02 -0.04 1.22 1.18 3dcoN1 ALA 126 H 0.03 0.30 -0.36 -0.55 8.40 7.83 3dcoN1 ALA 126 HA 0.02 0.07 0.62 -0.75 4.34 4.30 3dcoN1 ALA 126 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 3dcoN1 ARG 127 H 0.03 0.32 -0.37 -0.55 8.46 7.88 3dcoN1 ARG 127 HA 0.02 0.10 0.83 -0.75 4.34 4.53 3dcoN1 ARG 127 HB2 0.03 0.13 0.12 -0.04 1.90 2.13 3dcoN1 ARG 127 HB3 0.02 -0.04 0.15 -0.04 1.80 1.90 3dcoN1 ARG 127 HG2 0.02 -0.04 -0.03 -0.04 1.67 1.58 3dcoN1 ARG 127 HG3 0.02 -0.05 -0.19 -0.04 1.67 1.41 3dcoN1 ARG 127 HD2 0.02 -0.07 -0.03 -0.04 3.22 3.10 3dcoN1 ARG 127 HD3 0.02 0.08 -0.05 -0.04 3.22 3.23 3dcoN1 GLN 128 H 0.02 0.23 -0.45 -0.55 8.47 7.72 3dcoN1 GLN 128 HA 0.02 0.14 0.67 -0.75 4.36 4.45 3dcoN1 GLN 128 HB2 0.02 -0.08 0.21 -0.04 2.15 2.26 3dcoN1 GLN 128 HB3 0.03 0.27 0.18 -0.04 2.02 2.45 3dcoN1 GLN 128 HG2 0.02 0.31 0.04 -0.04 2.40 2.72 3dcoN1 GLN 128 HG3 0.01 -0.06 -0.11 -0.04 2.39 2.19 3dcoN1 GLN 128 HE21 0.01 -0.06 0.04 -0.04 6.97 6.91 3dcoN1 GLN 128 HE22 0.02 0.04 0.05 -0.04 7.69 7.77 3dcoN1 GLU 129 H 0.02 -0.06 -0.61 -0.55 8.60 7.40 3dcoN1 GLU 129 HA 0.01 0.23 0.85 -0.75 4.29 4.63 3dcoN1 GLU 129 HB2 0.01 0.03 -0.08 -0.04 2.09 2.02 3dcoN1 GLU 129 HB3 0.01 -0.01 -0.02 -0.04 1.99 1.93 3dcoN1 GLU 129 HG2 0.01 0.02 0.07 -0.04 2.34 2.40 3dcoN1 GLU 129 HG3 0.01 0.04 -0.26 -0.04 2.34 2.09 3dcoN1 ASN 130 H 0.02 0.06 -0.20 -0.55 8.53 7.86 3dcoN1 ASN 130 HA 0.01 0.16 0.67 -0.75 4.76 4.84 3dcoN1 ASN 130 HB2 0.01 -0.00 0.10 -0.04 2.88 2.96 3dcoN1 ASN 130 HB3 0.01 0.01 0.22 -0.04 2.79 2.99 3dcoN1 ASN 130 HD21 0.01 -0.03 0.02 -0.04 7.03 6.99 3dcoN1 ASN 130 HD22 0.01 -0.00 0.05 -0.04 7.74 7.76 3dcoN1 ASN 131 H 0.02 0.03 -0.68 -0.55 8.53 7.35 3dcoN1 ASN 131 HA 0.02 0.13 0.76 -0.75 4.76 4.92 3dcoN1 ASN 131 HB2 0.02 0.18 -0.09 -0.04 2.88 2.95 3dcoN1 ASN 131 HB3 0.02 0.03 0.13 -0.04 2.79 2.93 3dcoN1 ASN 131 HD21 0.01 -0.04 -0.14 -0.04 7.03 6.82 3dcoN1 ASN 131 HD22 0.02 -0.01 -0.31 -0.04 7.74 7.40 3dcoN1 LYS 132 H 0.03 0.13 0.19 -0.55 8.42 8.21 3dcoN1 LYS 132 HA 0.02 0.10 0.50 -0.75 4.32 4.19 3dcoN1 LYS 132 HB2 0.03 0.05 0.11 -0.04 1.87 2.02 3dcoN1 LYS 132 HB3 0.04 -0.07 0.14 -0.04 1.79 1.86 3dcoN1 LYS 132 HG2 0.03 -0.03 -0.04 -0.04 1.46 1.37 3dcoN1 LYS 132 HG3 0.02 0.00 0.02 -0.04 1.46 1.46 3dcoN1 LYS 132 HD2 0.02 0.03 -0.01 -0.04 1.69 1.70 3dcoN1 LYS 132 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 3dcoN1 LYS 132 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3dcoN1 LYS 132 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 3dcoN1 ASP 133 H 0.04 0.10 0.14 -0.55 8.40 8.13 3dcoN1 ASP 133 HA 0.02 0.19 0.76 -0.75 4.63 4.85 3dcoN1 ASP 133 HB2 0.03 -0.09 0.21 -0.04 2.71 2.82 3dcoN1 ASP 133 HB3 0.03 0.03 -0.01 -0.04 2.70 2.71 3dcoN1 ALA 134 H 0.03 0.08 0.18 -0.55 8.40 8.14 3dcoN1 ALA 134 HA 0.03 0.18 0.74 -0.75 4.34 4.54 3dcoN1 ALA 134 HB3 0.03 0.01 0.06 -0.04 1.41 1.47 3dcoN1 ILE 135 H 0.04 0.19 0.21 -0.55 8.25 8.15 3dcoN1 ILE 135 HA 0.07 0.32 1.03 -0.75 4.18 4.83 3dcoN1 ILE 135 HB 0.06 -0.03 0.06 -0.04 1.89 1.93 3dcoN1 ILE 135 HG12 0.05 -0.03 -0.16 -0.04 1.49 1.31 3dcoN1 ILE 135 HG13 0.05 0.04 -0.07 -0.04 1.21 1.19 3dcoN1 ILE 135 HG23 0.06 0.00 -0.16 -0.04 0.93 0.80 3dcoN1 ILE 135 HD13 0.06 0.04 -0.23 -0.04 0.88 0.71 3dcoN1 GLN 136 H 0.09 0.73 0.39 -0.55 8.47 9.14 3dcoN1 GLN 136 HA -0.03 0.13 0.95 -0.75 4.36 4.66 3dcoN1 GLN 136 HB2 0.22 0.02 0.05 -0.04 2.15 2.41 3dcoN1 GLN 136 HB3 -0.17 -0.00 0.03 -0.04 2.02 1.83 3dcoN1 GLN 136 HG2 0.04 0.06 -0.07 -0.04 2.40 2.39 3dcoN1 GLN 136 HG3 0.07 -0.02 -0.34 -0.04 2.39 2.06 3dcoN1 GLN 136 HE21 0.09 -0.03 -0.03 -0.04 6.97 6.97 3dcoN1 GLN 136 HE22 0.07 0.01 -0.01 -0.04 7.69 7.72 3dcoN1 VAL 137 H -0.23 0.18 0.25 -0.55 8.24 7.89 3dcoN1 VAL 137 HA 0.04 0.45 1.18 -0.75 4.13 5.04 3dcoN1 VAL 137 HB 0.06 0.08 0.15 -0.04 2.12 2.37 3dcoN1 VAL 137 HG13 -0.10 0.01 -0.04 -0.04 0.97 0.81 3dcoN1 VAL 137 HG23 0.08 -0.01 -0.13 -0.04 0.95 0.85 3dcoN1 TYR 138 H 0.20 0.61 0.41 -0.55 8.29 8.96 3dcoN1 TYR 138 HA 0.02 0.20 0.82 -0.75 4.56 4.84 3dcoN1 TYR 138 HB2 -0.00 -0.04 -0.10 -0.04 3.06 2.88 3dcoN1 TYR 138 HB3 -0.02 -0.04 -0.19 -0.04 2.98 2.69 3dcoN1 TYR 138 HD2 -0.02 0.06 -0.42 -0.04 7.15 6.73 3dcoN1 TYR 138 HE2 -0.02 0.00 -0.14 -0.04 6.85 6.65 3dcoN1 ALA 139 H 0.20 0.52 0.29 -0.55 8.40 8.86 3dcoN1 ALA 139 HA 0.20 0.47 1.07 -0.75 4.34 5.33 3dcoN1 ALA 139 HB3 0.07 -0.02 -0.02 -0.04 1.41 1.40 3dcoN1 SER 140 H 0.19 0.47 0.40 -0.55 8.46 8.98 3dcoN1 SER 140 HA 0.13 0.26 0.94 -0.75 4.49 5.07 3dcoN1 SER 140 HB2 0.15 -0.02 -0.01 -0.04 3.95 4.03 3dcoN1 SER 140 HB3 0.14 0.07 -0.08 -0.04 3.93 4.02 3dcoN1 PHE 141 H 0.21 0.21 0.12 -0.55 8.34 8.31 3dcoN1 PHE 141 HA 0.03 0.24 0.94 -0.75 4.62 5.07 3dcoN1 PHE 141 HB2 0.01 0.01 -0.15 -0.04 3.15 2.98 3dcoN1 PHE 141 HB3 0.00 -0.07 0.10 -0.04 3.06 3.05 3dcoN1 PHE 141 HD2 -0.00 0.10 -0.19 -0.04 7.28 7.15 3dcoN1 PHE 141 HE2 -0.01 0.02 -0.05 -0.04 7.38 7.29 3dcoN1 PHE 141 HZ -0.01 -0.01 -0.10 -0.04 7.32 7.16 3dcoN1 ILE 142 H 0.28 0.67 0.28 -0.55 8.25 8.94 3dcoN1 ILE 142 HA 0.16 0.29 1.18 -0.75 4.18 5.06 3dcoN1 ILE 142 HB 0.13 0.01 0.08 -0.04 1.89 2.07 3dcoN1 ILE 142 HG12 0.09 -0.00 -0.10 -0.04 1.49 1.44 3dcoN1 ILE 142 HG13 0.13 -0.13 -0.32 -0.04 1.21 0.85 3dcoN1 ILE 142 HG23 0.10 -0.01 -0.17 -0.04 0.93 0.81 3dcoN1 ILE 142 HD13 0.07 0.02 -0.13 -0.04 0.88 0.80 3dcoN1 GLU 143 H 0.17 0.60 0.43 -0.55 8.60 9.26 3dcoN1 GLU 143 HA 0.20 0.34 1.09 -0.75 4.29 5.17 3dcoN1 GLU 143 HB2 0.04 0.02 -0.02 -0.04 2.09 2.09 3dcoN1 GLU 143 HB3 0.09 0.05 0.15 -0.04 1.99 2.24 3dcoN1 GLU 143 HG2 0.19 -0.07 -0.34 -0.04 2.34 2.08 3dcoN1 GLU 143 HG3 0.11 0.05 -0.06 -0.04 2.34 2.40 3dcoN1 ILE 144 H 0.22 0.53 0.22 -0.55 8.25 8.68 3dcoN1 ILE 144 HA 0.23 0.39 0.88 -0.75 4.18 4.92 3dcoN1 ILE 144 HB 0.32 -0.09 0.15 -0.04 1.89 2.22 3dcoN1 ILE 144 HG12 0.11 0.07 -0.27 -0.04 1.49 1.35 3dcoN1 ILE 144 HG13 0.15 0.04 -0.37 -0.04 1.21 0.99 3dcoN1 ILE 144 HG23 0.16 -0.05 -0.20 -0.04 0.93 0.81 3dcoN1 ILE 144 HD13 0.06 -0.03 -0.26 -0.04 0.88 0.61 3dcoN1 TYR 145 H 0.50 0.64 0.16 -0.55 8.29 9.03 3dcoN1 TYR 145 HA 0.05 0.27 1.06 -0.75 4.56 5.19 3dcoN1 TYR 145 HB2 0.03 -0.05 0.03 -0.04 3.06 3.03 3dcoN1 TYR 145 HB3 0.27 0.08 0.14 -0.04 2.98 3.43 3dcoN1 TYR 145 HD2 0.01 0.03 -0.01 -0.04 7.15 7.14 3dcoN1 TYR 145 HE2 -0.02 -0.01 0.45 -0.04 6.85 7.23 3dcoN1 ASN 146 H -0.21 0.34 0.26 -0.55 8.53 8.37 3dcoN1 ASN 146 HA -0.13 0.01 0.39 -0.75 4.76 4.28 3dcoN1 ASN 146 HB2 -0.26 0.14 -0.15 -0.04 2.88 2.57 3dcoN1 ASN 146 HB3 -0.13 0.02 0.23 -0.04 2.79 2.86 3dcoN1 ASN 146 HD21 -0.72 0.02 0.01 -0.04 7.03 6.29 3dcoN1 ASN 146 HD22 -1.31 0.02 -0.11 -0.04 7.74 6.29 3dcoN1 GLU 147 H 0.06 0.02 -0.19 -0.55 8.60 7.94 3dcoN1 GLU 147 HA 0.06 -0.16 0.22 -0.75 4.29 3.66 3dcoN1 GLU 147 HB2 0.01 0.22 -0.15 -0.04 2.09 2.13 3dcoN1 GLU 147 HB3 0.02 -0.02 0.23 -0.04 1.99 2.18 3dcoN1 GLU 147 HG2 0.03 -0.02 -0.08 -0.04 2.34 2.22 3dcoN1 GLU 147 HG3 0.02 0.14 -0.00 -0.04 2.34 2.46 3dcoN1 LYS 148 H 0.10 0.03 -0.35 -0.55 8.42 7.65 3dcoN1 LYS 148 HA -0.08 0.15 0.75 -0.75 4.32 4.39 3dcoN1 LYS 148 HB2 0.18 0.13 0.08 -0.04 1.87 2.22 3dcoN1 LYS 148 HB3 -0.25 -0.02 0.05 -0.04 1.79 1.52 3dcoN1 LYS 148 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 3dcoN1 LYS 148 HG3 0.04 0.26 -0.50 -0.04 1.46 1.22 3dcoN1 LYS 148 HD2 0.07 -0.06 0.02 -0.04 1.69 1.68 3dcoN1 LYS 148 HD3 0.06 -0.04 0.02 -0.04 1.68 1.67 3dcoN1 LYS 148 HE2 0.12 0.08 0.02 -0.04 2.99 3.18 3dcoN1 LYS 148 HE3 0.43 -0.02 0.00 -0.04 2.99 3.36 3dcoN1 PRO 149 HA 0.00 0.19 0.69 -0.51 4.44 4.81 3dcoN1 PRO 149 HB2 -0.05 0.04 -0.03 -0.04 2.28 2.20 3dcoN1 PRO 149 HB3 -0.02 -0.01 0.02 -0.04 2.02 1.97 3dcoN1 PRO 149 HG2 -0.16 -0.09 0.24 -0.04 2.03 1.98 3dcoN1 PRO 149 HG3 -0.07 -0.05 0.03 -0.04 2.03 1.90 3dcoN1 PRO 149 HD2 -0.14 0.22 0.31 -0.04 3.68 4.03 3dcoN1 PRO 149 HD3 -0.05 0.05 0.07 -0.04 3.65 3.68 3dcoN1 PHE 150 H 0.14 0.44 0.41 -0.55 8.34 8.78 3dcoN1 PHE 150 HA 0.01 0.24 0.87 -0.75 4.62 4.99 3dcoN1 PHE 150 HB2 0.00 -0.09 0.18 -0.04 3.15 3.21 3dcoN1 PHE 150 HB3 -0.04 0.26 0.00 -0.04 3.06 3.24 3dcoN1 PHE 150 HD2 0.06 0.01 -0.24 -0.04 7.28 7.06 3dcoN1 PHE 150 HE2 0.13 0.04 -0.26 -0.04 7.38 7.25 3dcoN1 PHE 150 HZ 0.12 -0.01 -0.09 -0.04 7.32 7.30 3dcoN1 ASP 151 H 0.09 0.30 0.14 -0.55 8.40 8.38 3dcoN1 ASP 151 HA 0.06 0.13 0.79 -0.75 4.63 4.87 3dcoN1 ASP 151 HB2 0.03 0.08 0.12 -0.04 2.71 2.90 3dcoN1 ASP 151 HB3 0.03 0.00 0.22 -0.04 2.70 2.91 3dcoN1 LEU 152 H 0.01 0.60 0.42 -0.55 8.37 8.84 3dcoN1 LEU 152 HA -0.15 0.15 0.51 -0.75 4.35 4.10 3dcoN1 LEU 152 HB2 -0.32 0.12 0.09 -0.04 1.64 1.49 3dcoN1 LEU 152 HB3 -0.45 -0.04 0.13 -0.04 1.64 1.23 3dcoN1 LEU 152 HG -0.34 0.15 -0.15 -0.04 1.64 1.25 3dcoN1 LEU 152 HD13 -0.07 -0.03 -0.11 -0.04 0.93 0.69 3dcoN1 LEU 152 HD23 -0.79 -0.02 -0.18 -0.04 0.89 -0.15 3dcoN1 LEU 153 H 0.00 -0.02 -0.28 -0.55 8.37 7.53 3dcoN1 LEU 153 HA -0.03 0.27 0.90 -0.75 4.35 4.73 3dcoN1 LEU 153 HB2 0.05 0.00 0.05 -0.04 1.64 1.71 3dcoN1 LEU 153 HB3 0.04 -0.01 0.12 -0.04 1.64 1.74 3dcoN1 LEU 153 HG 0.11 -0.06 -0.10 -0.04 1.64 1.55 3dcoN1 LEU 153 HD13 0.13 -0.01 -0.02 -0.04 0.93 0.99 3dcoN1 LEU 153 HD23 0.03 0.06 -0.01 -0.04 0.89 0.92 3dcoN1 GLY 154 H -0.01 0.21 -0.21 -0.55 8.43 7.88 3dcoN1 GLY 154 HA2 0.01 0.16 0.67 -0.51 4.01 4.33 3dcoN1 GLY 154 HA3 0.00 -0.05 0.32 -0.51 4.01 3.77 3dcoN1 SER 155 H 0.01 0.09 0.13 -0.55 8.46 8.15 3dcoN1 SER 155 HA 0.00 0.19 0.59 -0.75 4.49 4.51 3dcoN1 SER 155 HB2 0.01 -0.03 0.08 -0.04 3.95 3.97 3dcoN1 SER 155 HB3 0.01 0.02 0.09 -0.04 3.93 4.02 3dcoN1 THR 156 H 0.01 -0.00 -0.21 -0.55 8.28 7.52 3dcoN1 THR 156 HA 0.02 0.25 0.90 -0.75 4.39 4.81 3dcoN1 THR 156 HB 0.06 -0.00 0.14 -0.04 4.32 4.47 3dcoN1 THR 156 HG23 0.03 -0.00 -0.14 -0.04 1.22 1.07 3dcoN1 PRO 157 HA -0.04 0.21 0.39 -0.51 4.44 4.49 3dcoN1 PRO 157 HB2 -0.39 0.18 0.05 -0.04 2.28 2.09 3dcoN1 PRO 157 HB3 -0.17 0.05 0.08 -0.04 2.02 1.94 3dcoN1 PRO 157 HG2 -0.41 0.00 -0.04 -0.04 2.03 1.54 3dcoN1 PRO 157 HG3 -0.18 0.07 -0.01 -0.04 2.03 1.87 3dcoN1 PRO 157 HD2 -0.04 0.17 -0.11 -0.04 3.68 3.66 3dcoN1 PRO 157 HD3 -0.06 0.25 -0.39 -0.04 3.65 3.42 3dcoN1 HIS 158 H 0.01 0.04 -0.50 -0.55 8.41 7.41 3dcoN1 HIS 158 HA -0.21 0.21 0.80 -0.75 4.63 4.68 3dcoN1 HIS 158 HB2 -0.03 -0.03 0.01 -0.04 3.26 3.17 3dcoN1 HIS 158 HB3 -0.07 -0.02 0.15 -0.04 3.20 3.21 3dcoN1 HIS 158 HD2 -0.06 -0.03 -0.05 -0.04 6.97 6.78 3dcoN1 HIS 158 HE1 -0.20 -0.01 -0.27 -0.04 7.75 7.23 3dcoN1 MET 159 H 0.24 0.41 -0.28 -0.55 8.47 8.29 3dcoN1 MET 159 HA 0.24 0.18 0.95 -0.75 4.52 5.14 3dcoN1 MET 159 HB2 0.09 0.08 0.18 -0.04 2.15 2.47 3dcoN1 MET 159 HB3 0.07 0.07 0.03 -0.04 2.03 2.16 3dcoN1 MET 159 HG2 0.10 -0.11 -0.23 -0.04 2.63 2.35 3dcoN1 MET 159 HG3 0.06 -0.05 -0.00 -0.04 2.56 2.52 3dcoN1 MET 159 HE3 0.04 -0.00 0.02 -0.04 2.10 2.13 3dcoN1 PRO 160 HA -0.78 0.25 0.47 -0.51 4.44 3.86 3dcoN1 PRO 160 HB2 -0.07 -0.04 0.02 -0.04 2.28 2.14 3dcoN1 PRO 160 HB3 -0.23 0.03 0.12 -0.04 2.02 1.90 3dcoN1 PRO 160 HG2 0.08 0.00 0.07 -0.04 2.03 2.14 3dcoN1 PRO 160 HG3 0.13 0.06 0.02 -0.04 2.03 2.21 3dcoN1 PRO 160 HD2 0.09 0.04 0.21 -0.04 3.68 3.98 3dcoN1 PRO 160 HD3 0.32 0.25 0.21 -0.04 3.65 4.39 3dcoN1 MET 161 H -0.28 0.33 0.34 -0.55 8.47 8.31 3dcoN1 MET 161 HA -0.06 0.20 0.91 -0.75 4.52 4.81 3dcoN1 MET 161 HB2 -0.10 -0.05 0.03 -0.04 2.15 2.00 3dcoN1 MET 161 HB3 -0.05 -0.17 0.00 -0.04 2.03 1.78 3dcoN1 MET 161 HG2 -0.03 0.06 -0.05 -0.04 2.63 2.57 3dcoN1 MET 161 HG3 -0.08 0.14 -0.11 -0.04 2.56 2.47 3dcoN1 MET 161 HE3 -0.00 0.01 -0.43 -0.04 2.10 1.63 3dcoN1 VAL 162 H -0.03 0.28 0.13 -0.55 8.24 8.06 3dcoN1 VAL 162 HA -0.03 0.06 0.68 -0.75 4.13 4.08 3dcoN1 VAL 162 HB -0.03 0.16 -0.17 -0.04 2.12 2.03 3dcoN1 VAL 162 HG13 -0.02 0.01 -0.06 -0.04 0.97 0.87 3dcoN1 VAL 162 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.83 3dcoN1 ALA 163 H -0.02 0.19 0.14 -0.55 8.40 8.17 3dcoN1 ALA 163 HA -0.01 0.04 0.33 -0.75 4.34 3.95 3dcoN1 ALA 163 HB3 -0.01 0.08 0.04 -0.04 1.41 1.48 3dcoN1 ALA 164 H -0.02 -0.31 -0.33 -0.55 8.40 7.19 3dcoN1 ALA 164 HA -0.01 0.11 0.58 -0.75 4.34 4.27 3dcoN1 ALA 164 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.39 3dcoN1 ARG 165 H -0.02 -0.16 -0.03 -0.55 8.46 7.70 3dcoN1 ARG 165 HA -0.00 0.23 0.25 -0.75 4.34 4.06 3dcoN1 ARG 165 HB2 -0.01 0.05 -0.03 -0.04 1.90 1.87 3dcoN1 ARG 165 HB3 -0.03 -0.04 -0.05 -0.04 1.80 1.64 3dcoN1 ARG 165 HG2 -0.01 0.12 -0.52 -0.04 1.67 1.22 3dcoN1 ARG 165 HG3 -0.02 0.03 -0.12 -0.04 1.67 1.52 3dcoN1 ARG 165 HD2 -0.02 -0.33 -0.00 -0.04 3.22 2.83 3dcoN1 ARG 165 HD3 -0.01 0.10 -0.15 -0.04 3.22 3.12 3dcoN1 CYS 166 H -0.01 -0.11 -0.56 -0.55 8.50 7.27 3dcoN1 CYS 166 HA -0.01 0.17 0.37 -0.75 4.58 4.36 3dcoN1 CYS 166 HB2 -0.03 -0.05 -0.08 -0.04 2.97 2.76 3dcoN1 CYS 166 HB3 -0.02 -0.07 -0.12 -0.04 2.97 2.72 3dcoN1 GLN 167 H -0.00 0.04 -0.35 -0.55 8.47 7.61 3dcoN1 GLN 167 HA 0.03 0.23 0.74 -0.75 4.36 4.61 3dcoN1 GLN 167 HB2 0.00 0.03 -0.24 -0.04 2.15 1.90 3dcoN1 GLN 167 HB3 -0.00 -0.09 0.00 -0.04 2.02 1.89 3dcoN1 GLN 167 HG2 0.02 -0.01 -0.09 -0.04 2.40 2.28 3dcoN1 GLN 167 HG3 0.01 -0.03 -0.25 -0.04 2.39 2.08 3dcoN1 GLN 167 HE21 0.22 0.00 -0.02 -0.04 6.97 7.13 3dcoN1 GLN 167 HE22 0.05 -0.02 0.10 -0.04 7.69 7.78 3dcoN1 ARG 168 H -0.01 0.01 0.13 -0.55 8.46 8.05 3dcoN1 ARG 168 HA -0.02 0.04 0.42 -0.75 4.34 4.03 3dcoN1 ARG 168 HB2 -0.01 -0.02 0.15 -0.04 1.90 1.98 3dcoN1 ARG 168 HB3 -0.01 -0.04 0.25 -0.04 1.80 1.97 3dcoN1 ARG 168 HG2 -0.01 -0.01 -0.24 -0.04 1.67 1.37 3dcoN1 ARG 168 HG3 -0.02 0.00 -0.03 -0.04 1.67 1.59 3dcoN1 ARG 168 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 3dcoN1 ARG 168 HD3 -0.01 0.02 0.02 -0.04 3.22 3.21 3dcoN1 CYS 169 H -0.02 0.45 0.25 -0.55 8.50 8.63 3dcoN1 CYS 169 HA 0.00 -0.03 0.47 -0.75 4.58 4.27 3dcoN1 CYS 169 HB2 0.03 -0.11 -0.01 -0.04 2.97 2.84 3dcoN1 CYS 169 HB3 0.02 0.10 -0.35 -0.04 2.97 2.70 3dcoN1 THR 170 H 0.01 0.04 0.05 -0.55 8.28 7.83 3dcoN1 THR 170 HA -0.03 0.02 0.34 -0.75 4.39 3.97 3dcoN1 THR 170 HB 0.01 -0.00 0.02 -0.04 4.32 4.30 3dcoN1 THR 170 HG23 0.02 -0.00 -0.24 -0.04 1.22 0.96 3dcoN1 CYS 171 H -0.07 0.16 0.16 -0.55 8.50 8.20 3dcoN1 CYS 171 HA 0.01 0.27 0.79 -0.75 4.58 4.89 3dcoN1 CYS 171 HB2 -0.32 -0.04 0.12 -0.04 2.97 2.69 3dcoN1 CYS 171 HB3 -0.17 -0.05 -0.09 -0.04 2.97 2.61 3dcoN1 LEU 172 H 0.12 0.65 0.32 -0.55 8.37 8.91 3dcoN1 LEU 172 HA 0.14 0.16 0.83 -0.75 4.35 4.73 3dcoN1 LEU 172 HB2 0.12 -0.02 0.15 -0.04 1.64 1.84 3dcoN1 LEU 172 HB3 0.14 0.03 0.09 -0.04 1.64 1.86 3dcoN1 LEU 172 HG 0.08 -0.00 -0.05 -0.04 1.64 1.63 3dcoN1 LEU 172 HD13 0.10 0.00 0.03 -0.04 0.93 1.02 3dcoN1 LEU 172 HD23 0.09 0.02 -0.05 -0.04 0.89 0.91 3dcoN1 PRO 173 HA -0.35 0.22 0.56 -0.51 4.44 4.36 3dcoN1 PRO 173 HB2 0.04 -0.07 0.05 -0.04 2.28 2.26 3dcoN1 PRO 173 HB3 -0.13 0.05 0.09 -0.04 2.02 1.99 3dcoN1 PRO 173 HG2 0.11 0.01 0.10 -0.04 2.03 2.21 3dcoN1 PRO 173 HG3 0.20 0.09 0.09 -0.04 2.03 2.37 3dcoN1 PRO 173 HD2 0.11 0.05 0.23 -0.04 3.68 4.03 3dcoN1 PRO 173 HD3 0.17 0.22 0.33 -0.04 3.65 4.32 3dcoN1 LEU 174 H -0.41 0.67 0.30 -0.55 8.37 8.38 3dcoN1 LEU 174 HA 0.01 0.02 0.88 -0.75 4.35 4.51 3dcoN1 LEU 174 HB2 0.01 0.04 -0.14 -0.04 1.64 1.50 3dcoN1 LEU 174 HB3 0.24 -0.08 -0.11 -0.04 1.64 1.66 3dcoN1 LEU 174 HG 0.04 0.09 -0.40 -0.04 1.64 1.32 3dcoN1 LEU 174 HD13 -0.01 0.00 -0.20 -0.04 0.93 0.68 3dcoN1 LEU 174 HD23 0.08 0.04 -0.16 -0.04 0.89 0.82 3dcoN1 HIS 175 H 0.06 -0.04 0.19 -0.55 8.41 8.07 3dcoN1 HIS 175 HA -0.31 0.27 0.92 -0.75 4.63 4.75 3dcoN1 HIS 175 HB2 -0.10 -0.06 0.02 -0.04 3.26 3.09 3dcoN1 HIS 175 HB3 -0.18 0.03 0.10 -0.04 3.20 3.10 3dcoN1 HIS 175 HD2 -0.04 -0.01 -0.14 -0.04 6.97 6.73 3dcoN1 HIS 175 HE1 -0.08 0.03 0.02 -0.04 7.75 7.68 3dcoN1 SER 176 H 0.09 0.05 0.24 -0.55 8.46 8.30 3dcoN1 SER 176 HA -0.11 0.24 0.51 -0.75 4.49 4.37 3dcoN1 SER 176 HB2 -0.02 -0.02 0.18 -0.04 3.95 4.05 3dcoN1 SER 176 HB3 -0.09 0.26 -0.17 -0.04 3.93 3.89 3dcoN1 GLN 177 H 0.10 0.27 0.15 -0.55 8.47 8.45 3dcoN1 GLN 177 HA 0.13 0.12 0.39 -0.75 4.36 4.25 3dcoN1 GLN 177 HB2 0.06 0.00 0.11 -0.04 2.15 2.28 3dcoN1 GLN 177 HB3 0.06 0.03 0.02 -0.04 2.02 2.09 3dcoN1 GLN 177 HG2 0.11 -0.01 0.07 -0.04 2.40 2.53 3dcoN1 GLN 177 HG3 0.04 0.07 0.03 -0.04 2.39 2.49 3dcoN1 GLN 177 HE21 -0.03 0.15 0.05 -0.04 6.97 7.10 3dcoN1 GLN 177 HE22 0.10 -0.02 -0.08 -0.04 7.69 7.65 3dcoN1 ALA 178 H 0.05 0.10 -0.22 -0.55 8.40 7.79 3dcoN1 ALA 178 HA 0.05 0.08 0.39 -0.75 4.34 4.11 3dcoN1 ALA 178 HB3 0.01 0.03 0.03 -0.04 1.41 1.44 3dcoN1 ASP 179 H 0.10 0.14 -0.25 -0.55 8.40 7.84 3dcoN1 ASP 179 HA 0.14 0.08 0.44 -0.75 4.63 4.54 3dcoN1 ASP 179 HB2 0.12 0.01 0.24 -0.04 2.71 3.04 3dcoN1 ASP 179 HB3 0.11 0.28 0.14 -0.04 2.70 3.19 3dcoN1 LEU 180 H 0.13 0.24 -0.19 -0.55 8.37 8.00 3dcoN1 LEU 180 HA 0.07 0.07 0.38 -0.75 4.35 4.12 3dcoN1 LEU 180 HB2 0.05 -0.01 0.06 -0.04 1.64 1.69 3dcoN1 LEU 180 HB3 0.07 0.13 0.18 -0.04 1.64 1.98 3dcoN1 LEU 180 HG 0.00 0.01 -0.24 -0.04 1.64 1.36 3dcoN1 LEU 180 HD13 -0.03 0.00 -0.04 -0.04 0.93 0.82 3dcoN1 LEU 180 HD23 -0.04 -0.00 -0.12 -0.04 0.89 0.69 3dcoN1 HIS 181 H 0.19 0.51 -0.14 -0.55 8.41 8.42 3dcoN1 HIS 181 HA 0.04 -0.01 0.42 -0.75 4.63 4.32 3dcoN1 HIS 181 HB2 0.04 -0.03 0.13 -0.04 3.26 3.35 3dcoN1 HIS 181 HB3 0.06 0.22 0.19 -0.04 3.20 3.64 3dcoN1 HIS 181 HD2 0.08 0.07 -0.43 -0.04 6.97 6.65 3dcoN1 HIS 181 HE1 0.02 0.03 -0.06 -0.04 7.75 7.69 3dcoN1 HIS 182 H 0.28 0.42 -0.22 -0.55 8.41 8.34 3dcoN1 HIS 182 HA 0.16 0.00 0.43 -0.75 4.63 4.47 3dcoN1 HIS 182 HB2 0.09 -0.03 0.12 -0.04 3.26 3.40 3dcoN1 HIS 182 HB3 0.09 0.17 0.24 -0.04 3.20 3.65 3dcoN1 HIS 182 HD2 0.06 0.04 -0.03 -0.04 6.97 6.99 3dcoN1 HIS 182 HE1 0.03 0.01 -0.01 -0.04 7.75 7.74 3dcoN1 ILE 183 H 0.11 0.55 -0.00 -0.55 8.25 8.36 3dcoN1 ILE 183 HA -0.14 0.04 0.40 -0.75 4.18 3.73 3dcoN1 ILE 183 HB 0.09 -0.03 0.00 -0.04 1.89 1.91 3dcoN1 ILE 183 HG12 0.06 -0.05 0.00 -0.04 1.49 1.46 3dcoN1 ILE 183 HG13 0.05 0.23 0.14 -0.04 1.21 1.59 3dcoN1 ILE 183 HG23 0.12 0.08 0.05 -0.04 0.93 1.13 3dcoN1 ILE 183 HD13 0.05 -0.02 -0.30 -0.04 0.88 0.57 3dcoN1 LEU 184 H 0.02 0.54 -0.23 -0.55 8.37 8.15 3dcoN1 LEU 184 HA 0.24 0.04 0.45 -0.75 4.35 4.32 3dcoN1 LEU 184 HB2 -0.09 0.01 0.10 -0.04 1.64 1.62 3dcoN1 LEU 184 HB3 -0.02 0.05 -0.08 -0.04 1.64 1.55 3dcoN1 LEU 184 HG -0.03 0.08 -0.02 -0.04 1.64 1.63 3dcoN1 LEU 184 HD13 -0.07 -0.02 -0.25 -0.04 0.93 0.55 3dcoN1 LEU 184 HD23 -0.12 0.01 -0.05 -0.04 0.89 0.69 3dcoN1 GLU 185 H -0.08 0.55 -0.08 -0.55 8.60 8.45 3dcoN1 GLU 185 HA -0.06 0.02 0.49 -0.75 4.29 3.98 3dcoN1 GLU 185 HB2 -0.13 -0.01 0.16 -0.04 2.09 2.07 3dcoN1 GLU 185 HB3 0.01 0.09 0.21 -0.04 1.99 2.26 3dcoN1 GLU 185 HG2 0.01 0.01 -0.15 -0.04 2.34 2.18 3dcoN1 GLU 185 HG3 0.01 -0.03 0.05 -0.04 2.34 2.32 3dcoN1 LEU 186 H -0.15 0.72 0.00 -0.55 8.37 8.40 3dcoN1 LEU 186 HA -0.10 -0.01 0.43 -0.75 4.35 3.92 3dcoN1 LEU 186 HB2 -0.38 -0.04 0.12 -0.04 1.64 1.30 3dcoN1 LEU 186 HB3 -0.24 0.03 0.19 -0.04 1.64 1.58 3dcoN1 LEU 186 HG -0.11 0.16 -0.17 -0.04 1.64 1.47 3dcoN1 LEU 186 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.85 3dcoN1 LEU 186 HD23 -0.10 -0.02 0.02 -0.04 0.89 0.75 3dcoN1 GLY 187 H -0.06 0.60 -0.14 -0.55 8.43 8.28 3dcoN1 GLY 187 HA2 -0.35 0.17 0.39 -0.51 4.01 3.71 3dcoN1 GLY 187 HA3 -0.53 0.00 0.26 -0.51 4.01 3.23 3dcoN1 THR 188 H -0.07 0.50 -0.27 -0.55 8.28 7.89 3dcoN1 THR 188 HA -0.12 -0.04 0.37 -0.75 4.39 3.85 3dcoN1 THR 188 HB -0.03 0.06 0.17 -0.04 4.32 4.48 3dcoN1 THR 188 HG23 -0.02 -0.04 -0.05 -0.04 1.22 1.08 3dcoN1 ARG 189 H -0.09 0.47 -0.17 -0.55 8.46 8.12 3dcoN1 ARG 189 HA -0.05 0.01 0.49 -0.75 4.34 4.03 3dcoN1 ARG 189 HB2 -0.06 0.12 0.17 -0.04 1.90 2.09 3dcoN1 ARG 189 HB3 -0.04 -0.08 0.04 -0.04 1.80 1.68 3dcoN1 ARG 189 HG2 -0.03 -0.08 0.05 -0.04 1.67 1.57 3dcoN1 ARG 189 HG3 -0.03 0.32 0.11 -0.04 1.67 2.02 3dcoN1 ARG 189 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 3dcoN1 ARG 189 HD3 0.00 -0.07 -0.00 -0.04 3.22 3.10 3dcoN1 ASN 190 H -0.15 0.49 -0.11 -0.55 8.53 8.21 3dcoN1 ASN 190 HA -0.13 0.01 0.42 -0.75 4.76 4.30 3dcoN1 ASN 190 HB2 -0.23 0.14 0.15 -0.04 2.88 2.89 3dcoN1 ASN 190 HB3 -0.30 -0.14 0.15 -0.04 2.79 2.46 3dcoN1 ASN 190 HD21 -0.08 -0.15 0.00 -0.04 7.03 6.76 3dcoN1 ASN 190 HD22 -0.13 0.31 0.04 -0.04 7.74 7.91 3dcoN1 ARG 191 H -0.16 0.30 -0.96 -0.55 8.46 7.09 3dcoN1 ARG 191 HA -0.23 0.02 0.71 -0.75 4.34 4.09 3dcoN1 ARG 191 HB2 -0.26 0.16 0.03 -0.04 1.90 1.79 3dcoN1 ARG 191 HB3 -0.13 0.17 0.11 -0.04 1.80 1.91 3dcoN1 ARG 191 HG2 -0.11 -0.09 -0.19 -0.04 1.67 1.24 3dcoN1 ARG 191 HG3 -0.14 -0.07 -0.01 -0.04 1.67 1.40 3dcoN1 ARG 191 HD2 -0.09 0.01 -0.11 -0.04 3.22 2.99 3dcoN1 ARG 191 HD3 -0.03 0.01 -0.06 -0.04 3.22 3.10 3dcoN1 ARG 192 H -0.22 0.10 0.03 -0.55 8.46 7.82 3dcoN1 ARG 192 HA -0.12 0.22 0.46 -0.75 4.34 4.16 3dcoN1 ARG 192 HB2 -0.31 -0.02 0.04 -0.04 1.90 1.57 3dcoN1 ARG 192 HB3 -0.16 0.08 -0.02 -0.04 1.80 1.66 3dcoN1 ARG 192 HG2 -0.47 -0.00 0.07 -0.04 1.67 1.23 3dcoN1 ARG 192 HG3 -0.80 -0.04 0.04 -0.04 1.67 0.82 3dcoN1 ARG 192 HD2 -1.18 -0.03 -0.00 -0.04 3.22 1.97 3dcoN1 ARG 192 HD3 -0.64 -0.02 -0.01 -0.04 3.22 2.52 3dcoN1 SER 203 HA 0.01 -0.01 0.32 -0.75 4.49 4.05 3dcoN1 SER 203 HB2 0.00 0.01 0.10 -0.04 3.95 4.02 3dcoN1 SER 203 HB3 0.03 -0.02 0.22 -0.04 3.93 4.12 3dcoN1 ARG 204 H -0.11 0.16 0.22 -0.55 8.46 8.18 3dcoN1 ARG 204 HA -0.04 0.15 1.00 -0.75 4.34 4.70 3dcoN1 ARG 204 HB2 -0.09 -0.05 0.12 -0.04 1.90 1.84 3dcoN1 ARG 204 HB3 -0.24 -0.09 0.00 -0.04 1.80 1.43 3dcoN1 ARG 204 HG2 -0.02 0.04 -0.27 -0.04 1.67 1.38 3dcoN1 ARG 204 HG3 0.02 0.00 -0.09 -0.04 1.67 1.57 3dcoN1 ARG 204 HD2 0.00 -0.09 -0.05 -0.04 3.22 3.05 3dcoN1 ARG 204 HD3 -0.01 0.08 0.03 -0.04 3.22 3.28 3dcoN1 SER 205 H -0.11 0.16 0.14 -0.55 8.46 8.11 3dcoN1 SER 205 HA 0.02 0.28 1.02 -0.75 4.49 5.06 3dcoN1 SER 205 HB2 0.13 0.03 -0.11 -0.04 3.95 3.95 3dcoN1 SER 205 HB3 0.02 -0.02 0.08 -0.04 3.93 3.96 3dcoN1 HIS 206 H -0.05 0.52 0.29 -0.55 8.41 8.62 3dcoN1 HIS 206 HA 0.08 0.21 0.91 -0.75 4.63 5.07 3dcoN1 HIS 206 HB2 0.08 -0.05 0.09 -0.04 3.26 3.35 3dcoN1 HIS 206 HB3 0.06 0.04 0.06 -0.04 3.20 3.32 3dcoN1 HIS 206 HD2 0.06 0.01 0.05 -0.04 6.97 7.04 3dcoN1 HIS 206 HE1 0.02 0.17 -0.03 -0.04 7.75 7.87 3dcoN1 ALA 207 H 0.17 0.70 0.35 -0.55 8.40 9.07 3dcoN1 ALA 207 HA 0.25 0.31 1.13 -0.75 4.34 5.27 3dcoN1 ALA 207 HB3 0.21 0.00 0.04 -0.04 1.41 1.61 3dcoN1 ILE 208 H 0.18 0.70 0.26 -0.55 8.25 8.84 3dcoN1 ILE 208 HA -0.01 0.25 0.98 -0.75 4.18 4.64 3dcoN1 ILE 208 HB 0.08 -0.03 0.10 -0.04 1.89 2.00 3dcoN1 ILE 208 HG12 0.03 0.00 -0.18 -0.04 1.49 1.30 3dcoN1 ILE 208 HG13 0.09 -0.13 -0.78 -0.04 1.21 0.36 3dcoN1 ILE 208 HG23 0.00 0.00 -0.26 -0.04 0.93 0.63 3dcoN1 ILE 208 HD13 0.05 -0.01 -0.21 -0.04 0.88 0.67 3dcoN1 VAL 209 H -0.16 0.62 0.27 -0.55 8.24 8.43 3dcoN1 VAL 209 HA -0.21 0.31 1.11 -0.75 4.13 4.59 3dcoN1 VAL 209 HB -0.26 -0.02 0.20 -0.04 2.12 2.00 3dcoN1 VAL 209 HG13 -0.20 0.01 -0.09 -0.04 0.97 0.65 3dcoN1 VAL 209 HG23 -1.01 -0.01 -0.04 -0.04 0.95 -0.15 3dcoN1 THR 210 H -0.01 0.53 0.32 -0.55 8.28 8.57 3dcoN1 THR 210 HA -0.12 0.33 1.24 -0.75 4.39 5.09 3dcoN1 THR 210 HB -0.02 -0.05 0.04 -0.04 4.32 4.25 3dcoN1 THR 210 HG23 -0.58 -0.00 -0.41 -0.04 1.22 0.19 3dcoN1 ILE 211 H -0.12 0.67 0.34 -0.55 8.25 8.59 3dcoN1 ILE 211 HA 0.01 0.25 0.94 -0.75 4.18 4.62 3dcoN1 ILE 211 HB -0.08 -0.01 0.23 -0.04 1.89 1.99 3dcoN1 ILE 211 HG12 -0.08 0.01 -0.01 -0.04 1.49 1.38 3dcoN1 ILE 211 HG13 -0.08 -0.00 -0.03 -0.04 1.21 1.05 3dcoN1 ILE 211 HG23 -0.08 -0.00 -0.15 -0.04 0.93 0.66 3dcoN1 ILE 211 HD13 -0.12 -0.01 -0.04 -0.04 0.88 0.67 3dcoN1 HIS 212 H 0.24 0.71 0.28 -0.55 8.41 9.10 3dcoN1 HIS 212 HA 0.14 0.25 0.94 -0.75 4.63 5.20 3dcoN1 HIS 212 HB2 0.18 -0.13 0.01 -0.04 3.26 3.28 3dcoN1 HIS 212 HB3 0.10 0.06 -0.11 -0.04 3.20 3.21 3dcoN1 HIS 212 HD2 0.09 0.05 -0.29 -0.04 6.97 6.77 3dcoN1 HIS 212 HE1 0.11 0.06 -0.14 -0.04 7.75 7.73 3dcoN1 VAL 213 H 0.21 0.81 0.31 -0.55 8.24 9.02 3dcoN1 VAL 213 HA 0.12 0.15 0.87 -0.75 4.13 4.51 3dcoN1 VAL 213 HB 0.09 0.02 0.14 -0.04 2.12 2.32 3dcoN1 VAL 213 HG13 0.06 -0.00 -0.16 -0.04 0.97 0.82 3dcoN1 VAL 213 HG23 0.02 -0.01 -0.23 -0.04 0.95 0.69 3dcoN1 LYS 214 H 0.16 0.73 0.33 -0.55 8.42 9.08 3dcoN1 LYS 214 HA 0.09 0.32 1.24 -0.75 4.32 5.22 3dcoN1 LYS 214 HB2 0.19 -0.03 0.06 -0.04 1.87 2.04 3dcoN1 LYS 214 HB3 -0.02 0.06 -0.01 -0.04 1.79 1.77 3dcoN1 LYS 214 HG2 -0.46 0.07 -0.08 -0.04 1.46 0.95 3dcoN1 LYS 214 HG3 -0.08 -0.09 -0.33 -0.04 1.46 0.92 3dcoN1 LYS 214 HD2 -0.57 -0.04 -0.13 -0.04 1.69 0.90 3dcoN1 LYS 214 HD3 -0.32 0.02 -0.09 -0.04 1.68 1.26 3dcoN1 LYS 214 HE2 -0.98 0.04 -0.10 -0.04 2.99 1.91 3dcoN1 LYS 214 HE3 -0.66 -0.03 -0.13 -0.04 2.99 2.13 3dcoN1 SER 215 H 0.09 0.93 0.44 -0.55 8.46 9.38 3dcoN1 SER 215 HA 0.06 0.30 0.90 -0.75 4.49 5.01 3dcoN1 SER 215 HB2 0.07 0.02 0.15 -0.04 3.95 4.14 3dcoN1 SER 215 HB3 0.10 0.07 -0.08 -0.04 3.93 3.98 3dcoN1 LYS 216 H 0.03 0.16 0.20 -0.55 8.42 8.26 3dcoN1 LYS 216 HA 0.00 0.09 0.37 -0.75 4.32 4.03 3dcoN1 LYS 216 HB2 0.01 -0.01 0.18 -0.04 1.87 2.00 3dcoN1 LYS 216 HB3 0.00 -0.02 0.11 -0.04 1.79 1.84 3dcoN1 LYS 216 HG2 -0.01 0.03 -0.06 -0.04 1.46 1.38 3dcoN1 LYS 216 HG3 -0.00 0.00 0.09 -0.04 1.46 1.51 3dcoN1 LYS 216 HD2 -0.00 -0.00 0.01 -0.04 1.69 1.65 3dcoN1 LYS 216 HD3 0.00 -0.01 0.04 -0.04 1.68 1.67 3dcoN1 LYS 216 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 3dcoN1 LYS 216 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.92 3dcoN1 THR 217 H -0.01 -0.05 -0.23 -0.55 8.28 7.44 3dcoN1 THR 217 HA -0.08 0.28 1.03 -0.75 4.39 4.86 3dcoN1 THR 217 HB -0.22 0.03 0.10 -0.04 4.32 4.19 3dcoN1 THR 217 HG23 -0.06 -0.02 -0.14 -0.04 1.22 0.97 3dcoN1 HIS 218 H 0.06 -0.02 -0.10 -0.55 8.41 7.81 3dcoN1 HIS 218 HA 0.03 0.26 0.98 -0.75 4.63 5.15 3dcoN1 HIS 218 HB2 0.02 -0.12 -0.02 -0.04 3.26 3.10 3dcoN1 HIS 218 HB3 0.02 0.10 -0.09 -0.04 3.20 3.19 3dcoN1 HIS 218 HD2 -0.00 -0.08 -0.10 -0.04 6.97 6.73 3dcoN1 HIS 218 HE1 -0.06 -0.00 0.01 -0.04 7.75 7.66 3dcoN1 HIS 219 H 0.23 0.30 0.09 -0.55 8.41 8.49 3dcoN1 HIS 219 HA 0.08 0.28 0.91 -0.75 4.63 5.14 3dcoN1 HIS 219 HB2 0.04 0.02 -0.14 -0.04 3.26 3.14 3dcoN1 HIS 219 HB3 0.05 -0.01 0.08 -0.04 3.20 3.27 3dcoN1 HIS 219 HD2 0.12 0.19 -0.18 -0.04 6.97 7.06 3dcoN1 HIS 219 HE1 0.06 -0.00 -0.10 -0.04 7.75 7.66 3dcoN1 SER 220 H 0.23 0.63 0.32 -0.55 8.46 9.09 3dcoN1 SER 220 HA -0.02 0.20 0.86 -0.75 4.49 4.78 3dcoN1 SER 220 HB2 0.02 0.15 -0.08 -0.04 3.95 4.00 3dcoN1 SER 220 HB3 -0.01 0.01 -0.16 -0.04 3.93 3.73 3dcoN1 ARG 221 H -0.04 0.20 0.21 -0.55 8.46 8.28 3dcoN1 ARG 221 HA -0.08 0.29 1.14 -0.75 4.34 4.93 3dcoN1 ARG 221 HB2 -0.11 -0.03 0.02 -0.04 1.90 1.74 3dcoN1 ARG 221 HB3 -0.22 -0.04 -0.10 -0.04 1.80 1.40 3dcoN1 ARG 221 HG2 -0.04 0.01 -0.25 -0.04 1.67 1.35 3dcoN1 ARG 221 HG3 -0.26 -0.00 -0.37 -0.04 1.67 0.99 3dcoN1 ARG 221 HD2 -0.12 -0.02 -0.15 -0.04 3.22 2.89 3dcoN1 ARG 221 HD3 -0.08 -0.02 -0.14 -0.04 3.22 2.95 3dcoN1 MET 222 H -0.13 0.64 0.24 -0.55 8.47 8.67 3dcoN1 MET 222 HA -0.05 0.26 0.98 -0.75 4.52 4.95 3dcoN1 MET 222 HB2 -0.05 0.04 0.01 -0.04 2.15 2.11 3dcoN1 MET 222 HB3 -0.07 -0.05 0.24 -0.04 2.03 2.11 3dcoN1 MET 222 HG2 -0.06 -0.09 -0.14 -0.04 2.63 2.30 3dcoN1 MET 222 HG3 -0.05 0.07 -0.19 -0.04 2.56 2.35 3dcoN1 MET 222 HE3 -0.04 0.02 -0.17 -0.04 2.10 1.86 3dcoN1 ASN 223 H -0.06 0.86 0.28 -0.55 8.53 9.06 3dcoN1 ASN 223 HA -0.09 0.09 0.72 -0.75 4.76 4.73 3dcoN1 ASN 223 HB2 -0.05 -0.06 0.22 -0.04 2.88 2.95 3dcoN1 ASN 223 HB3 -0.05 -0.04 -0.10 -0.04 2.79 2.56 3dcoN1 ASN 223 HD21 -0.06 -0.01 -0.10 -0.04 7.03 6.82 3dcoN1 ASN 223 HD22 -0.04 0.04 -0.11 -0.04 7.74 7.59 3dcoN1 ILE 224 H -0.08 0.84 0.37 -0.55 8.25 8.83 3dcoN1 ILE 224 HA -0.05 0.18 0.94 -0.75 4.18 4.50 3dcoN1 ILE 224 HB -0.10 0.04 0.31 -0.04 1.89 2.09 3dcoN1 ILE 224 HG12 -0.07 0.10 -0.07 -0.04 1.49 1.41 3dcoN1 ILE 224 HG13 -0.07 -0.06 -0.02 -0.04 1.21 1.02 3dcoN1 ILE 224 HG23 -0.06 -0.01 -0.06 -0.04 0.93 0.76 3dcoN1 ILE 224 HD13 -0.04 0.01 -0.15 -0.04 0.88 0.66 3dcoN1 VAL 225 H -0.03 0.82 0.39 -0.55 8.24 8.87 3dcoN1 VAL 225 HA -0.01 0.29 1.16 -0.75 4.13 4.82 3dcoN1 VAL 225 HB -0.02 -0.10 0.16 -0.04 2.12 2.12 3dcoN1 VAL 225 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 3dcoN1 VAL 225 HG23 -0.03 0.03 -0.23 -0.04 0.95 0.68 3dcoN1 ASP 226 H 0.04 0.85 0.33 -0.55 8.40 9.07 3dcoN1 ASP 226 HA 0.06 0.09 0.89 -0.75 4.63 4.92 3dcoN1 ASP 226 HB2 0.01 0.02 -0.09 -0.04 2.71 2.60 3dcoN1 ASP 226 HB3 0.05 -0.00 0.23 -0.04 2.70 2.93 3dcoN1 LEU 227 H 0.11 0.53 0.21 -0.55 8.37 8.67 3dcoN1 LEU 227 HA 0.33 -0.04 0.68 -0.75 4.35 4.57 3dcoN1 LEU 227 HB2 0.13 0.05 0.23 -0.04 1.64 2.01 3dcoN1 LEU 227 HB3 0.15 -0.01 0.13 -0.04 1.64 1.87 3dcoN1 LEU 227 HG 0.05 0.11 -0.01 -0.04 1.64 1.74 3dcoN1 LEU 227 HD13 -0.06 -0.03 -0.00 -0.04 0.93 0.80 3dcoN1 LEU 227 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.60 3dcoN1 ALA 228 H 0.69 0.00 0.07 -0.55 8.40 8.62 3dcoN1 ALA 228 HA 0.04 0.12 0.48 -0.75 4.34 4.23 3dcoN1 ALA 228 HB3 -0.16 0.02 0.03 -0.04 1.41 1.26 3dcoN1 GLY 229 H 0.03 0.10 0.18 -0.55 8.43 8.19 3dcoN1 GLY 229 HA2 0.04 0.15 0.44 -0.51 4.01 4.13 3dcoN1 GLY 229 HA3 0.03 -0.05 0.43 -0.51 4.01 3.90 3dcoN1 SER 230 H 0.04 0.19 -0.01 -0.55 8.46 8.14 3dcoN1 SER 230 HA 0.04 0.20 0.55 -0.75 4.49 4.53 3dcoN1 SER 230 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 3dcoN1 SER 230 HB3 0.07 -0.02 0.07 -0.04 3.93 4.00 3dcoN1 GLU 231 H 0.02 -0.12 -0.16 -0.55 8.60 7.79 3dcoN1 GLU 231 HA 0.02 0.00 0.45 -0.75 4.29 4.01 3dcoN1 GLU 231 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 3dcoN1 GLU 231 HB3 0.01 -0.15 0.15 -0.04 1.99 1.97 3dcoN1 GLU 231 HG2 0.01 0.18 -0.12 -0.04 2.34 2.37 3dcoN1 GLU 231 HG3 0.01 0.06 0.01 -0.04 2.34 2.37 3dcoN1 GLY 232 H 0.01 -0.01 0.13 -0.55 8.43 8.01 3dcoN1 GLY 232 HA2 0.01 0.25 0.63 -0.51 4.01 4.39 3dcoN1 GLY 232 HA3 0.01 -0.03 0.37 -0.51 4.01 3.86 3dcoN1 VAL 233 H 0.01 0.12 0.06 -0.55 8.24 7.87 3dcoN1 VAL 233 HA 0.01 0.05 0.21 -0.75 4.13 3.64 3dcoN1 VAL 233 HB 0.01 0.20 0.01 -0.04 2.12 2.30 3dcoN1 VAL 233 HG13 0.00 0.01 0.05 -0.04 0.97 0.99 3dcoN1 VAL 233 HG23 0.01 -0.03 -0.13 -0.04 0.95 0.76 3dcoN1 VAL 247 HA 0.01 -0.08 0.24 -0.75 4.13 3.54 3dcoN1 VAL 247 HB 0.01 -0.01 0.15 -0.04 2.12 2.23 3dcoN1 VAL 247 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 3dcoN1 VAL 247 HG23 0.01 0.00 0.05 -0.04 0.95 0.97 3dcoN1 ASN 248 H 0.01 0.07 0.17 -0.55 8.53 8.23 3dcoN1 ASN 248 HA 0.01 -0.04 0.45 -0.75 4.76 4.42 3dcoN1 ASN 248 HB2 0.01 0.43 0.12 -0.04 2.88 3.39 3dcoN1 ASN 248 HB3 0.01 -0.11 0.28 -0.04 2.79 2.92 3dcoN1 ASN 248 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 3dcoN1 ASN 248 HD22 0.01 -0.02 0.07 -0.04 7.74 7.75 3dcoN1 ILE 249 H 0.02 0.11 -0.13 -0.55 8.25 7.70 3dcoN1 ILE 249 HA 0.04 -0.03 0.11 -0.75 4.18 3.55 3dcoN1 ILE 249 HB 0.02 0.00 -0.21 -0.04 1.89 1.66 3dcoN1 ILE 249 HG12 0.02 -0.17 -0.03 -0.04 1.49 1.27 3dcoN1 ILE 249 HG13 0.05 -0.06 -0.33 -0.04 1.21 0.83 3dcoN1 ILE 249 HG23 0.01 -0.11 -0.17 -0.04 0.93 0.62 3dcoN1 ILE 249 HD13 0.02 -0.06 -0.21 -0.04 0.88 0.59 3dcoN1 ASN 250 H 0.00 0.27 0.29 -0.55 8.53 8.54 3dcoN1 ASN 250 HA -0.05 -0.04 0.71 -0.75 4.76 4.62 3dcoN1 ASN 250 HB2 -0.04 0.13 0.04 -0.04 2.88 2.96 3dcoN1 ASN 250 HB3 -0.14 -0.20 0.08 -0.04 2.79 2.49 3dcoN1 ASN 250 HD21 -0.01 0.15 0.11 -0.04 7.03 7.24 3dcoN1 ASN 250 HD22 -0.01 0.03 0.09 -0.04 7.74 7.80 3dcoN1 LEU 251 H -0.09 -0.12 -0.04 -0.55 8.37 7.58 3dcoN1 LEU 251 HA -0.01 0.05 0.35 -0.75 4.35 3.99 3dcoN1 LEU 251 HB2 0.00 0.50 0.43 -0.04 1.64 2.53 3dcoN1 LEU 251 HB3 -0.00 -0.09 -0.69 -0.04 1.64 0.82 3dcoN1 LEU 251 HG -0.00 -0.19 -0.47 -0.04 1.64 0.94 3dcoN1 LEU 251 HD13 0.01 0.05 0.07 -0.04 0.93 1.01 3dcoN1 LEU 251 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 3dcoN1 GLY 252 H -0.07 0.24 -0.05 -0.55 8.43 8.01 3dcoN1 GLY 252 HA2 -0.03 0.07 0.43 -0.51 4.01 3.96 3dcoN1 GLY 252 HA3 -0.11 0.03 0.34 -0.51 4.01 3.75 3dcoN1 LEU 253 H -0.10 0.17 0.00 -0.55 8.37 7.90 3dcoN1 LEU 253 HA 0.13 0.14 0.35 -0.75 4.35 4.22 3dcoN1 LEU 253 HB2 -0.63 -0.03 -0.05 -0.04 1.64 0.89 3dcoN1 LEU 253 HB3 0.00 0.13 -0.02 -0.04 1.64 1.71 3dcoN1 LEU 253 HG -0.15 -0.11 0.11 -0.04 1.64 1.45 3dcoN1 LEU 253 HD13 -0.38 -0.01 0.02 -0.04 0.93 0.51 3dcoN1 LEU 253 HD23 -0.10 0.04 -0.07 -0.04 0.89 0.72 3dcoN1 LEU 254 H -0.15 -0.05 -0.37 -0.55 8.37 7.25 3dcoN1 LEU 254 HA 0.26 0.05 0.40 -0.75 4.35 4.31 3dcoN1 LEU 254 HB2 -0.03 -0.36 -0.05 -0.04 1.64 1.16 3dcoN1 LEU 254 HB3 0.03 0.19 -0.04 -0.04 1.64 1.78 3dcoN1 LEU 254 HG -0.05 -0.10 -0.04 -0.04 1.64 1.41 3dcoN1 LEU 254 HD13 0.02 0.05 -0.16 -0.04 0.93 0.80 3dcoN1 LEU 254 HD23 0.18 0.01 -0.01 -0.04 0.89 1.03 3dcoN1 SER 255 H 0.02 1.14 0.07 -0.55 8.46 9.15 3dcoN1 SER 255 HA 0.03 -0.07 0.51 -0.75 4.49 4.21 3dcoN1 SER 255 HB2 0.02 -0.12 0.21 -0.04 3.95 4.02 3dcoN1 SER 255 HB3 0.02 -0.09 -0.01 -0.04 3.93 3.82 3dcoN1 ILE 256 H 0.08 0.38 -0.43 -0.55 8.25 7.73 3dcoN1 ILE 256 HA 0.07 -0.00 0.34 -0.75 4.18 3.83 3dcoN1 ILE 256 HB 0.24 0.14 0.28 -0.04 1.89 2.51 3dcoN1 ILE 256 HG12 0.05 0.06 -0.20 -0.04 1.49 1.36 3dcoN1 ILE 256 HG13 0.04 -0.09 -0.61 -0.04 1.21 0.52 3dcoN1 ILE 256 HG23 0.18 -0.00 -0.19 -0.04 0.93 0.88 3dcoN1 ILE 256 HD13 0.01 -0.04 -0.13 -0.04 0.88 0.68 3dcoN1 ASN 257 H 0.14 0.60 0.08 -0.55 8.53 8.80 3dcoN1 ASN 257 HA 0.02 0.03 0.41 -0.75 4.76 4.47 3dcoN1 ASN 257 HB2 0.05 0.15 0.18 -0.04 2.88 3.21 3dcoN1 ASN 257 HB3 -0.06 -0.02 -0.05 -0.04 2.79 2.62 3dcoN1 ASN 257 HD21 -1.13 -0.02 -0.08 -0.04 7.03 5.76 3dcoN1 ASN 257 HD22 -0.29 0.00 -0.08 -0.04 7.74 7.33 3dcoN1 LYS 258 H 0.02 0.40 -0.18 -0.55 8.42 8.11 3dcoN1 LYS 258 HA -0.02 0.01 0.42 -0.75 4.32 3.98 3dcoN1 LYS 258 HB2 -0.00 0.17 0.15 -0.04 1.87 2.15 3dcoN1 LYS 258 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 3dcoN1 LYS 258 HG2 0.01 -0.03 0.01 -0.04 1.46 1.41 3dcoN1 LYS 258 HG3 0.02 0.10 0.01 -0.04 1.46 1.55 3dcoN1 LYS 258 HD2 0.02 -0.03 -0.03 -0.04 1.69 1.60 3dcoN1 LYS 258 HD3 0.01 0.01 0.02 -0.04 1.68 1.69 3dcoN1 LYS 258 HE2 0.01 0.01 0.02 -0.04 2.99 2.99 3dcoN1 LYS 258 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 3dcoN1 VAL 259 H -0.02 0.47 -0.25 -0.55 8.24 7.90 3dcoN1 VAL 259 HA -0.15 -0.05 0.37 -0.75 4.13 3.55 3dcoN1 VAL 259 HB 0.00 0.14 0.13 -0.04 2.12 2.36 3dcoN1 VAL 259 HG13 -0.06 -0.01 -0.18 -0.04 0.97 0.68 3dcoN1 VAL 259 HG23 -0.08 0.02 -0.13 -0.04 0.95 0.71 3dcoN1 VAL 260 H -0.01 0.53 -0.13 -0.55 8.24 8.09 3dcoN1 VAL 260 HA 0.02 0.02 0.34 -0.75 4.13 3.76 3dcoN1 VAL 260 HB -0.04 0.05 0.11 -0.04 2.12 2.19 3dcoN1 VAL 260 HG13 -0.30 0.03 -0.20 -0.04 0.97 0.46 3dcoN1 VAL 260 HG23 0.02 0.07 -0.02 -0.04 0.95 0.97 3dcoN1 MET 261 H -0.04 0.50 -0.19 -0.55 8.47 8.20 3dcoN1 MET 261 HA -0.00 0.14 0.52 -0.75 4.52 4.42 3dcoN1 MET 261 HB2 -0.06 0.04 0.19 -0.04 2.15 2.28 3dcoN1 MET 261 HB3 -0.05 -0.07 0.01 -0.04 2.03 1.88 3dcoN1 MET 261 HG2 -0.02 0.02 0.07 -0.04 2.63 2.65 3dcoN1 MET 261 HG3 -0.04 0.21 0.10 -0.04 2.56 2.79 3dcoN1 MET 261 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 3dcoN1 SER 262 H -0.16 0.75 0.02 -0.55 8.46 8.52 3dcoN1 SER 262 HA -1.06 -0.04 0.36 -0.75 4.49 3.00 3dcoN1 SER 262 HB2 -0.19 0.09 0.16 -0.04 3.95 3.98 3dcoN1 SER 262 HB3 -0.19 -0.07 0.03 -0.04 3.93 3.66 3dcoN1 MET 263 H -0.09 0.49 -0.39 -0.55 8.47 7.93 3dcoN1 MET 263 HA -0.07 -0.05 0.46 -0.75 4.52 4.12 3dcoN1 MET 263 HB2 0.09 0.12 0.12 -0.04 2.15 2.44 3dcoN1 MET 263 HB3 0.01 0.18 0.03 -0.04 2.03 2.20 3dcoN1 MET 263 HG2 -0.01 -0.07 0.00 -0.04 2.63 2.52 3dcoN1 MET 263 HG3 -0.07 0.05 0.04 -0.04 2.56 2.54 3dcoN1 MET 263 HE3 0.08 0.01 -0.31 -0.04 2.10 1.84 3dcoN1 ALA 264 H 0.01 0.40 -0.08 -0.55 8.40 8.19 3dcoN1 ALA 264 HA -0.20 0.04 0.39 -0.75 4.34 3.81 3dcoN1 ALA 264 HB3 0.08 0.02 0.14 -0.04 1.41 1.61 3dcoN1 ALA 265 H -0.11 0.58 -0.04 -0.55 8.40 8.29 3dcoN1 ALA 265 HA 0.01 0.04 0.44 -0.75 4.34 4.08 3dcoN1 ALA 265 HB3 0.05 -0.03 0.01 -0.04 1.41 1.40 3dcoN1 GLY 266 H -0.07 0.22 -0.95 -0.55 8.43 7.09 3dcoN1 GLY 266 HA2 -0.01 0.04 0.37 -0.51 4.01 3.90 3dcoN1 GLY 266 HA3 0.01 0.01 0.37 -0.51 4.01 3.89 3dcoN1 HIS 267 H 0.01 0.59 0.08 -0.55 8.41 8.54 3dcoN1 HIS 267 HA -0.01 0.15 0.44 -0.75 4.63 4.45 3dcoN1 HIS 267 HB2 -0.03 0.03 0.06 -0.04 3.26 3.28 3dcoN1 HIS 267 HB3 -0.02 -0.02 0.14 -0.04 3.20 3.26 3dcoN1 HIS 267 HD2 -0.01 0.15 -0.45 -0.04 6.97 6.62 3dcoN1 HIS 267 HE1 -0.01 -0.05 -0.05 -0.04 7.75 7.60 3dcoN1 THR 268 H 0.05 0.11 -0.64 -0.55 8.28 7.26 3dcoN1 THR 268 HA 0.03 0.02 0.21 -0.75 4.39 3.89 3dcoN1 THR 268 HB 0.03 0.24 0.02 -0.04 4.32 4.57 3dcoN1 THR 268 HG23 0.02 -0.03 0.18 -0.04 1.22 1.34 3dcoN1 VAL 269 H 0.06 0.04 -1.07 -0.55 8.24 6.72 3dcoN1 VAL 269 HA 0.02 -0.03 0.05 -0.75 4.13 3.41 3dcoN1 VAL 269 HB 0.03 -0.01 0.06 -0.04 2.12 2.16 3dcoN1 VAL 269 HG13 0.02 -0.03 -0.14 -0.04 0.97 0.78 3dcoN1 VAL 269 HG23 0.02 0.02 0.03 -0.04 0.95 0.98 3dcoN1 ILE 270 H -0.04 0.16 0.03 -0.55 8.25 7.85 3dcoN1 ILE 270 HA -0.18 0.23 0.71 -0.75 4.18 4.18 3dcoN1 ILE 270 HB -0.66 -0.05 0.10 -0.04 1.89 1.24 3dcoN1 ILE 270 HG12 -0.16 0.06 -0.17 -0.04 1.49 1.19 3dcoN1 ILE 270 HG13 -0.07 -0.13 -0.09 -0.04 1.21 0.88 3dcoN1 ILE 270 HG23 -0.87 0.02 -0.11 -0.04 0.93 -0.07 3dcoN1 ILE 270 HD13 0.04 0.05 -0.01 -0.04 0.88 0.91 3dcoN1 PRO 271 HA -0.03 0.06 0.38 -0.51 4.44 4.34 3dcoN1 PRO 271 HB2 -0.02 -0.04 0.17 -0.04 2.28 2.34 3dcoN1 PRO 271 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 3dcoN1 PRO 271 HG2 -0.09 0.03 -0.11 -0.04 2.03 1.81 3dcoN1 PRO 271 HG3 -0.04 0.05 -0.06 -0.04 2.03 1.94 3dcoN1 PRO 271 HD2 -0.19 0.12 0.13 -0.04 3.68 3.70 3dcoN1 PRO 271 HD3 -0.06 0.27 0.18 -0.04 3.65 4.00 3dcoN1 TYR 272 H -0.08 0.69 -0.16 -0.55 8.29 8.18 3dcoN1 TYR 272 HA 0.01 0.09 0.25 -0.75 4.56 4.15 3dcoN1 TYR 272 HB2 0.01 -0.02 0.07 -0.04 3.06 3.07 3dcoN1 TYR 272 HB3 0.00 0.02 -0.10 -0.04 2.98 2.87 3dcoN1 TYR 272 HD2 0.01 -0.00 0.00 -0.04 7.15 7.12 3dcoN1 TYR 272 HE2 0.01 0.02 0.02 -0.04 6.85 6.85 3dcoN1 ARG 273 H 0.11 0.15 -0.18 -0.55 8.46 7.99 3dcoN1 ARG 273 HA 0.06 0.12 0.40 -0.75 4.34 4.18 3dcoN1 ARG 273 HB2 0.05 0.02 -0.01 -0.04 1.90 1.92 3dcoN1 ARG 273 HB3 0.03 0.02 0.07 -0.04 1.80 1.88 3dcoN1 ARG 273 HG2 0.05 -0.01 -0.06 -0.04 1.67 1.61 3dcoN1 ARG 273 HG3 0.08 0.00 -0.02 -0.04 1.67 1.69 3dcoN1 ARG 273 HD2 0.03 0.03 -0.02 -0.04 3.22 3.22 3dcoN1 ARG 273 HD3 0.03 0.00 -0.01 -0.04 3.22 3.20 3dcoN1 ASP 274 H 0.04 0.40 -0.78 -0.55 8.40 7.52 3dcoN1 ASP 274 HA 0.02 0.04 0.36 -0.75 4.63 4.30 3dcoN1 ASP 274 HB2 0.02 0.36 0.11 -0.04 2.71 3.16 3dcoN1 ASP 274 HB3 0.02 -0.06 0.00 -0.04 2.70 2.62 3dcoN1 SER 275 H 0.04 0.39 -0.35 -0.55 8.46 7.99 3dcoN1 SER 275 HA 0.02 0.21 0.45 -0.75 4.49 4.42 3dcoN1 SER 275 HB2 0.00 -0.12 -0.00 -0.04 3.95 3.79 3dcoN1 SER 275 HB3 0.01 0.26 -0.36 -0.04 3.93 3.79 3dcoN1 VAL 276 H 0.02 0.21 0.07 -0.55 8.24 8.00 3dcoN1 VAL 276 HA 0.02 0.15 0.37 -0.75 4.13 3.91 3dcoN1 VAL 276 HB 0.04 -0.08 -0.02 -0.04 2.12 2.01 3dcoN1 VAL 276 HG13 0.02 0.00 -0.21 -0.04 0.97 0.74 3dcoN1 VAL 276 HG23 0.01 0.02 -0.19 -0.04 0.95 0.75 3dcoN1 LEU 277 H 0.00 0.06 -0.20 -0.55 8.37 7.69 3dcoN1 LEU 277 HA 0.00 0.11 0.28 -0.75 4.35 4.00 3dcoN1 LEU 277 HB2 -0.08 -0.01 0.03 -0.04 1.64 1.53 3dcoN1 LEU 277 HB3 -0.03 -0.05 -0.03 -0.04 1.64 1.49 3dcoN1 LEU 277 HG -0.03 0.11 -0.32 -0.04 1.64 1.36 3dcoN1 LEU 277 HD13 -0.04 0.02 -0.09 -0.04 0.93 0.78 3dcoN1 LEU 277 HD23 -0.12 -0.03 -0.08 -0.04 0.89 0.62 3dcoN1 THR 278 H 0.03 0.09 -0.34 -0.55 8.28 7.52 3dcoN1 THR 278 HA 0.07 0.08 0.27 -0.75 4.39 4.06 3dcoN1 THR 278 HB 0.19 0.03 -0.02 -0.04 4.32 4.48 3dcoN1 THR 278 HG23 0.06 -0.00 -0.34 -0.04 1.22 0.89 3dcoN1 THR 279 H 0.04 0.14 -0.57 -0.55 8.28 7.34 3dcoN1 THR 279 HA 0.02 0.07 0.45 -0.75 4.39 4.18 3dcoN1 THR 279 HB 0.01 0.02 0.12 -0.04 4.32 4.44 3dcoN1 THR 279 HG23 -0.00 -0.03 -0.17 -0.04 1.22 0.97 3dcoN1 VAL 280 H 0.01 0.63 -0.03 -0.55 8.24 8.30 3dcoN1 VAL 280 HA -0.01 0.02 0.22 -0.75 4.13 3.60 3dcoN1 VAL 280 HB 0.01 0.02 0.02 -0.04 2.12 2.13 3dcoN1 VAL 280 HG13 0.03 0.03 -0.19 -0.04 0.97 0.80 3dcoN1 VAL 280 HG23 0.02 0.01 -0.10 -0.04 0.95 0.84 3dcoN1 LEU 281 H -0.00 0.39 -0.39 -0.55 8.37 7.82 3dcoN1 LEU 281 HA -0.03 0.17 0.59 -0.75 4.35 4.32 3dcoN1 LEU 281 HB2 0.00 0.05 -0.07 -0.04 1.64 1.59 3dcoN1 LEU 281 HB3 -0.02 -0.04 0.01 -0.04 1.64 1.55 3dcoN1 LEU 281 HG -0.01 0.04 -0.11 -0.04 1.64 1.53 3dcoN1 LEU 281 HD13 -0.03 -0.03 -0.16 -0.04 0.93 0.67 3dcoN1 LEU 281 HD23 -0.02 0.02 -0.19 -0.04 0.89 0.65 3dcoN1 GLN 282 H -0.10 0.40 -0.78 -0.55 8.47 7.45 3dcoN1 GLN 282 HA -0.36 0.09 0.31 -0.75 4.36 3.65 3dcoN1 GLN 282 HB2 -0.28 0.12 0.18 -0.04 2.15 2.13 3dcoN1 GLN 282 HB3 -0.26 -0.05 0.03 -0.04 2.02 1.70 3dcoN1 GLN 282 HG2 -0.78 0.02 -0.19 -0.04 2.40 1.40 3dcoN1 GLN 282 HG3 -2.34 -0.01 0.03 -0.04 2.39 0.03 3dcoN1 GLN 282 HE21 -0.09 -0.05 -0.04 -0.04 6.97 6.75 3dcoN1 GLN 282 HE22 -0.27 0.04 -0.08 -0.04 7.69 7.35 3dcoN1 ALA 283 H -0.12 0.20 -0.25 -0.55 8.40 7.67 3dcoN1 ALA 283 HA -0.11 0.09 0.34 -0.75 4.34 3.90 3dcoN1 ALA 283 HB3 -0.08 0.01 -0.01 -0.04 1.41 1.29 3dcoN1 SER 284 H -0.06 0.24 -0.56 -0.55 8.46 7.53 3dcoN1 SER 284 HA -0.02 0.15 0.76 -0.75 4.49 4.63 3dcoN1 SER 284 HB2 -0.03 0.04 -0.03 -0.04 3.95 3.89 3dcoN1 SER 284 HB3 -0.02 -0.03 -0.07 -0.04 3.93 3.77 3dcoN1 LEU 285 H -0.01 0.35 -0.28 -0.55 8.37 7.88 3dcoN1 LEU 285 HA 0.06 0.09 0.60 -0.75 4.35 4.35 3dcoN1 LEU 285 HB2 0.23 0.06 0.10 -0.04 1.64 1.99 3dcoN1 LEU 285 HB3 0.20 -0.05 0.06 -0.04 1.64 1.81 3dcoN1 LEU 285 HG 0.04 0.11 -0.17 -0.04 1.64 1.57 3dcoN1 LEU 285 HD13 0.12 -0.02 -0.15 -0.04 0.93 0.84 3dcoN1 LEU 285 HD23 0.02 0.00 -0.15 -0.04 0.89 0.72 3dcoN1 THR 286 H 0.05 0.30 -0.47 -0.55 8.28 7.61 3dcoN1 THR 286 HA 0.11 0.18 0.79 -0.75 4.39 4.71 3dcoN1 THR 286 HB 0.04 -0.09 0.06 -0.04 4.32 4.30 3dcoN1 THR 286 HG23 0.02 0.00 -0.21 -0.04 1.22 0.98 3dcoN1 ALA 287 H 0.05 0.11 0.02 -0.55 8.40 8.03 3dcoN1 ALA 287 HA 0.02 0.12 -0.01 -0.75 4.34 3.72 3dcoN1 ALA 287 HB3 0.02 0.04 -0.00 -0.04 1.41 1.43 3dcoN1 GLN 288 H -0.00 0.67 0.34 -0.55 8.47 8.94 3dcoN1 GLN 288 HA -0.06 -0.03 0.36 -0.75 4.36 3.88 3dcoN1 GLN 288 HB2 0.20 0.28 0.05 -0.04 2.15 2.64 3dcoN1 GLN 288 HB3 0.49 -0.06 0.27 -0.04 2.02 2.68 3dcoN1 GLN 288 HG2 0.09 0.01 0.02 -0.04 2.40 2.47 3dcoN1 GLN 288 HG3 0.08 -0.03 -0.24 -0.04 2.39 2.16 3dcoN1 GLN 288 HE21 0.20 -0.03 -0.00 -0.04 6.97 7.09 3dcoN1 GLN 288 HE22 0.15 -0.00 0.01 -0.04 7.69 7.81 3dcoN1 SER 289 H 0.00 0.26 -0.21 -0.55 8.46 7.97 3dcoN1 SER 289 HA 0.19 0.17 0.92 -0.75 4.49 5.01 3dcoN1 SER 289 HB2 0.04 0.06 0.11 -0.04 3.95 4.12 3dcoN1 SER 289 HB3 0.06 0.09 0.17 -0.04 3.93 4.22 3dcoN1 TYR 290 H 0.24 0.72 0.39 -0.55 8.29 9.08 3dcoN1 TYR 290 HA -0.01 0.18 1.12 -0.75 4.56 5.09 3dcoN1 TYR 290 HB2 -0.02 -0.01 0.20 -0.04 3.06 3.19 3dcoN1 TYR 290 HB3 -0.03 -0.01 0.01 -0.04 2.98 2.91 3dcoN1 TYR 290 HD2 -0.02 0.08 -0.09 -0.04 7.15 7.08 3dcoN1 TYR 290 HE2 -0.40 0.05 -0.11 -0.04 6.85 6.34 3dcoN1 LEU 291 H 0.03 0.68 0.42 -0.55 8.37 8.95 3dcoN1 LEU 291 HA -0.06 0.19 1.06 -0.75 4.35 4.79 3dcoN1 LEU 291 HB2 -0.06 0.06 -0.11 -0.04 1.64 1.49 3dcoN1 LEU 291 HB3 -0.05 -0.01 0.17 -0.04 1.64 1.72 3dcoN1 LEU 291 HG -0.40 -0.05 -0.24 -0.04 1.64 0.91 3dcoN1 LEU 291 HD13 -0.36 -0.00 -0.07 -0.04 0.93 0.45 3dcoN1 LEU 291 HD23 -0.05 -0.01 -0.10 -0.04 0.89 0.69 3dcoN1 THR 292 H -0.10 0.69 0.37 -0.55 8.28 8.69 3dcoN1 THR 292 HA 0.06 0.26 1.17 -0.75 4.39 5.13 3dcoN1 THR 292 HB 0.01 -0.02 0.18 -0.04 4.32 4.45 3dcoN1 THR 292 HG23 0.10 -0.01 -0.22 -0.04 1.22 1.05 3dcoN1 PHE 293 H 0.28 0.82 0.43 -0.55 8.34 9.32 3dcoN1 PHE 293 HA 0.13 0.17 0.91 -0.75 4.62 5.07 3dcoN1 PHE 293 HB2 0.08 -0.00 0.26 -0.04 3.15 3.45 3dcoN1 PHE 293 HB3 0.28 -0.05 -0.02 -0.04 3.06 3.24 3dcoN1 PHE 293 HD2 0.04 0.08 -0.08 -0.04 7.28 7.28 3dcoN1 PHE 293 HE2 0.01 -0.03 -0.11 -0.04 7.38 7.20 3dcoN1 PHE 293 HZ 0.04 0.01 -0.14 -0.04 7.32 7.19 3dcoN1 LEU 294 H 0.30 0.75 0.36 -0.55 8.37 9.23 3dcoN1 LEU 294 HA 0.13 0.22 0.92 -0.75 4.35 4.86 3dcoN1 LEU 294 HB2 0.10 0.03 -0.18 -0.04 1.64 1.55 3dcoN1 LEU 294 HB3 0.09 -0.07 0.06 -0.04 1.64 1.68 3dcoN1 LEU 294 HG 0.04 -0.05 -0.35 -0.04 1.64 1.24 3dcoN1 LEU 294 HD13 0.16 0.02 -0.25 -0.04 0.93 0.82 3dcoN1 LEU 294 HD23 0.04 -0.01 -0.15 -0.04 0.89 0.73 3dcoN1 ALA 295 H -0.05 0.89 0.32 -0.55 8.40 9.01 3dcoN1 ALA 295 HA -0.99 0.11 0.77 -0.75 4.34 3.46 3dcoN1 ALA 295 HB3 -0.33 -0.02 0.05 -0.04 1.41 1.07 3dcoN1 CYS 296 H -0.33 0.61 0.41 -0.55 8.50 8.64 3dcoN1 CYS 296 HA -0.05 0.32 0.94 -0.75 4.58 5.03 3dcoN1 CYS 296 HB2 -0.08 -0.09 0.00 -0.04 2.97 2.77 3dcoN1 CYS 296 HB3 -0.03 0.20 -0.16 -0.04 2.97 2.94 3dcoN1 ILE 297 H -0.04 0.65 0.31 -0.55 8.25 8.63 3dcoN1 ILE 297 HA -0.07 0.07 1.01 -0.75 4.18 4.43 3dcoN1 ILE 297 HB -0.06 0.02 -0.01 -0.04 1.89 1.80 3dcoN1 ILE 297 HG12 -0.02 0.11 -0.18 -0.04 1.49 1.36 3dcoN1 ILE 297 HG13 -0.01 -0.07 -0.19 -0.04 1.21 0.89 3dcoN1 ILE 297 HG23 -0.12 -0.00 -0.29 -0.04 0.93 0.47 3dcoN1 ILE 297 HD13 -0.05 0.00 -0.21 -0.04 0.88 0.59 3dcoN1 SER 298 H -0.05 0.08 0.16 -0.55 8.46 8.11 3dcoN1 SER 298 HA -0.14 0.23 0.66 -0.75 4.49 4.49 3dcoN1 SER 298 HB2 -0.02 0.08 0.06 -0.04 3.95 4.04 3dcoN1 SER 298 HB3 -0.03 -0.02 0.13 -0.04 3.93 3.98 3dcoN1 PRO 299 HA -0.04 0.09 0.67 -0.51 4.44 4.65 3dcoN1 PRO 299 HB2 0.14 -0.07 0.15 -0.04 2.28 2.45 3dcoN1 PRO 299 HB3 0.02 0.12 0.09 -0.04 2.02 2.20 3dcoN1 PRO 299 HG2 -0.88 -0.10 -0.06 -0.04 2.03 0.95 3dcoN1 PRO 299 HG3 -0.18 0.19 -0.25 -0.04 2.03 1.75 3dcoN1 PRO 299 HD2 -0.59 0.08 0.20 -0.04 3.68 3.32 3dcoN1 PRO 299 HD3 -0.18 0.31 0.17 -0.04 3.65 3.91 3dcoN1 HIS 300 H -0.37 0.06 -0.24 -0.55 8.41 7.32 3dcoN1 HIS 300 HA -0.13 0.19 0.61 -0.75 4.63 4.55 3dcoN1 HIS 300 HB2 -0.09 -0.06 0.03 -0.04 3.26 3.11 3dcoN1 HIS 300 HB3 -0.12 -0.01 0.04 -0.04 3.20 3.06 3dcoN1 HIS 300 HD2 -0.82 0.07 -0.06 -0.04 6.97 6.12 3dcoN1 HIS 300 HE1 -0.14 0.16 0.06 -0.04 7.75 7.79 3dcoN1 GLN 301 H 0.09 0.28 0.20 -0.55 8.47 8.49 3dcoN1 GLN 301 HA 0.05 0.09 0.39 -0.75 4.36 4.14 3dcoN1 GLN 301 HB2 0.07 0.16 0.18 -0.04 2.15 2.52 3dcoN1 GLN 301 HB3 0.05 -0.02 0.14 -0.04 2.02 2.14 3dcoN1 GLN 301 HG2 0.04 0.05 0.02 -0.04 2.40 2.47 3dcoN1 GLN 301 HG3 0.03 -0.03 -0.12 -0.04 2.39 2.24 3dcoN1 GLN 301 HE21 0.03 0.01 0.06 -0.04 6.97 7.03 3dcoN1 GLN 301 HE22 0.03 -0.02 0.05 -0.04 7.69 7.70 3dcoN1 CYS 302 H 0.04 0.09 -0.17 -0.55 8.50 7.91 3dcoN1 CYS 302 HA 0.02 0.12 0.39 -0.75 4.58 4.35 3dcoN1 CYS 302 HB2 -0.00 0.05 0.09 -0.04 2.97 3.07 3dcoN1 CYS 302 HB3 -0.01 0.03 0.09 -0.04 2.97 3.04 3dcoN1 ASP 303 H 0.05 0.41 -0.55 -0.55 8.40 7.76 3dcoN1 ASP 303 HA 0.02 0.19 0.87 -0.75 4.63 4.95 3dcoN1 ASP 303 HB2 0.03 0.11 0.04 -0.04 2.71 2.85 3dcoN1 ASP 303 HB3 0.02 -0.10 0.18 -0.04 2.70 2.76 3dcoN1 LEU 304 H 0.03 0.56 -0.23 -0.55 8.37 8.18 3dcoN1 LEU 304 HA 0.02 0.04 0.32 -0.75 4.35 3.98 3dcoN1 LEU 304 HB2 0.03 0.12 0.20 -0.04 1.64 1.95 3dcoN1 LEU 304 HB3 0.03 -0.01 0.13 -0.04 1.64 1.75 3dcoN1 LEU 304 HG 0.03 -0.02 -0.27 -0.04 1.64 1.35 3dcoN1 LEU 304 HD13 0.04 -0.01 0.02 -0.04 0.93 0.93 3dcoN1 LEU 304 HD23 0.03 0.01 0.01 -0.04 0.89 0.91 3dcoN1 SER 305 H 0.02 0.19 -0.18 -0.55 8.46 7.94 3dcoN1 SER 305 HA 0.03 0.10 0.40 -0.75 4.49 4.27 3dcoN1 SER 305 HB2 0.02 0.05 0.09 -0.04 3.95 4.07 3dcoN1 SER 305 HB3 0.02 -0.01 0.05 -0.04 3.93 3.95 3dcoN1 GLU 306 H 0.01 0.17 -0.17 -0.55 8.60 8.07 3dcoN1 GLU 306 HA 0.02 0.08 0.49 -0.75 4.29 4.12 3dcoN1 GLU 306 HB2 0.01 0.12 0.18 -0.04 2.09 2.35 3dcoN1 GLU 306 HB3 0.01 -0.09 0.07 -0.04 1.99 1.94 3dcoN1 GLU 306 HG2 0.01 0.02 0.09 -0.04 2.34 2.41 3dcoN1 GLU 306 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 3dcoN1 THR 307 H -0.00 0.63 -0.07 -0.55 8.28 8.29 3dcoN1 THR 307 HA -0.05 -0.03 0.47 -0.75 4.39 4.03 3dcoN1 THR 307 HB -0.01 0.13 0.14 -0.04 4.32 4.53 3dcoN1 THR 307 HG23 -0.06 -0.00 -0.17 -0.04 1.22 0.95 3dcoN1 LEU 308 H 0.01 0.70 -0.05 -0.55 8.37 8.48 3dcoN1 LEU 308 HA -0.01 0.02 0.36 -0.75 4.35 3.96 3dcoN1 LEU 308 HB2 0.05 0.08 0.14 -0.04 1.64 1.87 3dcoN1 LEU 308 HB3 0.10 -0.01 -0.02 -0.04 1.64 1.66 3dcoN1 LEU 308 HG 0.05 0.10 0.03 -0.04 1.64 1.78 3dcoN1 LEU 308 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 3dcoN1 LEU 308 HD23 0.17 -0.00 -0.08 -0.04 0.89 0.94 3dcoN1 SER 309 H 0.03 0.44 -0.26 -0.55 8.46 8.12 3dcoN1 SER 309 HA 0.07 0.03 0.43 -0.75 4.49 4.27 3dcoN1 SER 309 HB2 0.04 0.07 0.19 -0.04 3.95 4.21 3dcoN1 SER 309 HB3 0.05 -0.03 0.04 -0.04 3.93 3.95 3dcoN1 THR 310 H 0.02 0.51 -0.15 -0.55 8.28 8.12 3dcoN1 THR 310 HA 0.24 -0.01 0.40 -0.75 4.39 4.26 3dcoN1 THR 310 HB -0.06 0.16 0.20 -0.04 4.32 4.58 3dcoN1 THR 310 HG23 -0.28 0.02 -0.13 -0.04 1.22 0.79 3dcoN1 LEU 311 H -0.11 0.59 -0.11 -0.55 8.37 8.19 3dcoN1 LEU 311 HA -0.16 0.02 0.39 -0.75 4.35 3.85 3dcoN1 LEU 311 HB2 -0.74 0.08 0.06 -0.04 1.64 1.00 3dcoN1 LEU 311 HB3 -1.63 -0.02 -0.06 -0.04 1.64 -0.11 3dcoN1 LEU 311 HG -0.25 0.09 -0.03 -0.04 1.64 1.41 3dcoN1 LEU 311 HD13 -0.37 -0.02 -0.19 -0.04 0.93 0.32 3dcoN1 LEU 311 HD23 -0.16 -0.01 -0.14 -0.04 0.89 0.54 3dcoN1 ARG 312 H 0.04 0.68 -0.12 -0.55 8.46 8.51 3dcoN1 ARG 312 HA 0.30 0.02 0.41 -0.75 4.34 4.32 3dcoN1 ARG 312 HB2 0.13 0.09 0.17 -0.04 1.90 2.24 3dcoN1 ARG 312 HB3 0.13 -0.05 0.02 -0.04 1.80 1.86 3dcoN1 ARG 312 HG2 0.24 -0.03 0.03 -0.04 1.67 1.86 3dcoN1 ARG 312 HG3 0.25 0.09 0.06 -0.04 1.67 2.04 3dcoN1 ARG 312 HD2 0.13 -0.03 -0.04 -0.04 3.22 3.24 3dcoN1 ARG 312 HD3 0.11 -0.02 -0.12 -0.04 3.22 3.15 3dcoN1 PHE 313 H 0.21 0.49 -0.26 -0.55 8.34 8.23 3dcoN1 PHE 313 HA -0.04 0.02 0.40 -0.75 4.62 4.24 3dcoN1 PHE 313 HB2 -0.04 0.02 0.10 -0.04 3.15 3.19 3dcoN1 PHE 313 HB3 0.01 0.16 0.12 -0.04 3.06 3.31 3dcoN1 PHE 313 HD2 -0.39 0.06 -0.13 -0.04 7.28 6.78 3dcoN1 PHE 313 HE2 -0.60 0.02 -0.16 -0.04 7.38 6.60 3dcoN1 PHE 313 HZ -0.22 0.05 -0.30 -0.04 7.32 6.81 3dcoN1 GLY 314 H 0.10 0.39 -0.29 -0.55 8.43 8.09 3dcoN1 GLY 314 HA2 -0.32 -0.02 0.34 -0.51 4.01 3.50 3dcoN1 GLY 314 HA3 -0.29 0.07 0.25 -0.51 4.01 3.53 3dcoN1 THR 315 H 0.21 0.44 -0.23 -0.55 8.28 8.15 3dcoN1 THR 315 HA 0.27 0.07 0.43 -0.75 4.39 4.41 3dcoN1 THR 315 HB 0.15 0.15 0.17 -0.04 4.32 4.74 3dcoN1 THR 315 HG23 0.06 -0.01 -0.02 -0.04 1.22 1.21 3dcoN1 SER 316 H -0.12 0.45 -0.16 -0.55 8.46 8.08 3dcoN1 SER 316 HA -0.10 0.04 0.44 -0.75 4.49 4.11 3dcoN1 SER 316 HB2 -0.41 0.09 0.18 -0.04 3.95 3.77 3dcoN1 SER 316 HB3 -0.19 -0.04 0.01 -0.04 3.93 3.67 3dcoN1 ALA 317 H -0.65 0.66 -0.03 -0.55 8.40 7.83 3dcoN1 ALA 317 HA -0.36 0.01 0.40 -0.75 4.34 3.63 3dcoN1 ALA 317 HB3 -0.92 0.01 0.02 -0.04 1.41 0.48 3dcoN1 LYS 318 H -0.14 0.39 -0.49 -0.55 8.42 7.62 3dcoN1 LYS 318 HA -0.01 0.01 0.39 -0.75 4.32 3.97 3dcoN1 LYS 318 HB2 0.16 0.10 0.18 -0.04 1.87 2.27 3dcoN1 LYS 318 HB3 0.06 0.22 0.21 -0.04 1.79 2.23 3dcoN1 LYS 318 HG2 0.11 0.07 0.08 -0.04 1.46 1.68 3dcoN1 LYS 318 HG3 0.04 -0.03 -0.06 -0.04 1.46 1.37 3dcoN1 LYS 318 HD2 0.08 -0.01 0.04 -0.04 1.69 1.76 3dcoN1 LYS 318 HD3 0.08 0.01 0.10 -0.04 1.68 1.82 3dcoN1 LYS 318 HE2 0.33 0.04 0.06 -0.04 2.99 3.37 3dcoN1 LYS 318 HE3 0.41 0.15 0.22 -0.04 2.99 3.74 3dcoN1 ALA 319 H -0.06 0.37 -0.17 -0.55 8.40 7.99 3dcoN1 ALA 319 HA -0.02 0.05 0.55 -0.75 4.34 4.17 3dcoN1 ALA 319 HB3 -0.03 0.01 0.11 -0.04 1.41 1.46 3dcoN1 ALA 320 H -0.09 0.44 -0.11 -0.55 8.40 8.09 3dcoN1 ALA 320 HA -0.03 0.04 0.44 -0.75 4.34 4.04 3dcoN1 ALA 320 HB3 -0.09 -0.01 0.09 -0.04 1.41 1.36 3dcoN1 ALA 321 H -0.07 0.28 -0.49 -0.55 8.40 7.57 3dcoN1 ALA 321 HA -0.32 0.01 0.40 -0.75 4.34 3.68 3dcoN1 ALA 321 HB3 -0.04 0.02 0.12 -0.04 1.41 1.47 3dcoN1 LEU 322 H 0.00 0.29 -0.71 -0.55 8.37 7.40 3dcoN1 LEU 322 HA 0.04 -0.04 0.42 -0.75 4.35 4.02 3dcoN1 LEU 322 HB2 0.03 0.17 0.09 -0.04 1.64 1.88 3dcoN1 LEU 322 HB3 0.03 -0.11 0.07 -0.04 1.64 1.58 3dcoN1 LEU 322 HG 0.00 0.10 0.18 -0.04 1.64 1.88 3dcoN1 LEU 322 HD13 -0.00 -0.02 0.07 -0.04 0.93 0.93 3dcoN1 LEU 322 HD23 0.01 -0.03 0.05 -0.04 0.89 0.88 3dcoN1 GLU 323 H 0.04 0.07 0.16 -0.55 8.60 8.33 3dcoN1 GLU 323 HA 0.00 -0.04 0.34 -0.75 4.29 3.84 3dcoN1 GLU 323 HB2 0.03 0.34 0.08 -0.04 2.09 2.49 3dcoN1 GLU 323 HB3 -0.05 0.01 0.18 -0.04 1.99 2.09 3dcoN1 GLU 323 HG2 -0.00 -0.05 0.00 -0.04 2.34 2.25 3dcoN1 GLU 323 HG3 0.02 -0.11 -0.30 -0.04 2.34 1.92 3dcoN1 HIS 324 H 0.17 0.11 -0.52 -0.55 8.41 7.62 3dcoN1 HIS 324 HA -0.03 0.18 0.70 -0.75 4.63 4.72 3dcoN1 HIS 324 HB2 -0.02 0.36 0.08 -0.04 3.26 3.65 3dcoN1 HIS 324 HB3 -0.05 -0.01 -0.04 -0.04 3.20 3.06 3dcoN1 HIS 324 HD2 -0.02 0.60 -0.35 -0.04 6.97 7.16 3dcoN1 HIS 324 HE1 -0.03 -0.00 0.07 -0.04 7.75 7.74