============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. PHE 3 1.000 -10.929 5.413 14.616 -99.200 -91.000 TYR 10 0.840 -3.280 21.931 1.015 -99.200 -91.000 HIS 18 0.900 7.297 28.407 -0.262 -99.200 -91.000 TYR 26 0.840 6.027 8.656 -2.392 -99.200 -91.000 HIS 27 0.900 3.736 14.240 5.891 -99.200 -91.000 HIS 28 0.900 -4.124 12.830 1.986 -99.200 -91.000 HIS 31 0.900 5.111 8.396 5.414 -99.200 -91.000 HIS 32 0.900 -3.698 12.075 7.307 -99.200 -91.000 TYR 35 0.840 1.050 7.274 10.625 -99.200 -91.000 PHE 66 1.000 -0.448 8.486 22.141 -99.200 -91.000 TYR 73 0.840 -5.980 16.249 16.577 -99.200 -91.000 HIS 75 0.900 1.042 12.609 9.665 -99.200 -91.000 PHE 77 1.000 -3.739 21.369 14.734 -99.200 -91.000 PHE 78 1.000 2.684 19.454 8.417 -99.200 -91.000 PHE 79 1.000 -0.863 16.295 5.174 -99.200 -91.000 PHE 102 1.000 5.456 32.581 22.153 -99.200 -91.000 PHE 105 1.000 5.246 35.838 12.634 -99.200 -91.000 PHE 108 1.000 5.050 31.366 17.291 -99.200 -91.000 PHE 112 1.000 6.101 26.291 15.811 -99.200 -91.000 HIS 119 0.900 11.414 16.334 18.794 -99.200 -91.000 PHE 120 1.000 18.911 12.354 18.085 -99.200 -91.000 TRP 124 1.040 3.989 15.045 15.121 -99.200 -91.000 TRP6 124 1.020 2.945 15.749 13.129 -99.200 -91.000 TRP 126 1.040 2.072 19.160 19.010 -99.200 -91.000 TRP6 126 1.020 0.111 18.756 17.762 -99.200 -91.000 HIS 140 0.900 11.241 11.670 20.256 -99.200 -91.000 TRP 159 1.040 7.213 11.797 12.786 -99.200 -91.000 TRP6 159 1.020 7.177 9.426 12.774 -99.200 -91.000 HIS 161 0.900 6.616 11.127 7.666 -99.200 -91.000 TYR 163 0.840 13.196 17.034 7.301 -99.200 -91.000 TYR 164 0.840 16.386 12.644 3.735 -99.200 -91.000 TYR 167 0.840 12.822 22.080 1.829 -99.200 -91.000 TYR 174 0.840 9.637 20.721 6.941 -99.200 -91.000 TYR 178 0.840 5.226 25.630 9.797 -99.200 -91.000 TRP 179 1.040 8.619 30.082 10.149 -99.200 -91.000 TRP6 179 1.020 7.050 30.169 11.906 -99.200 -91.000 TRP 184 1.040 -0.403 33.451 9.819 -99.200 -91.000 TRP6 184 1.020 0.573 32.603 11.801 -99.200 -91.000 PHE 186 1.000 -5.965 24.243 11.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cw2B1 GLY 5 HA2 -0.05 0.01 -0.19 -0.51 4.01 3.27 2cw2B1 GLY 5 HA3 -0.05 -0.03 0.07 -0.51 4.01 3.49 2cw2B1 PRO 6 HA -0.17 0.05 0.30 -0.51 4.44 4.11 2cw2B1 PRO 6 HB2 -0.93 0.03 -0.08 -0.04 2.28 1.26 2cw2B1 PRO 6 HB3 -0.31 0.03 0.08 -0.04 2.02 1.78 2cw2B1 PRO 6 HG2 -0.35 0.04 0.12 -0.04 2.03 1.80 2cw2B1 PRO 6 HG3 -0.16 0.03 0.08 -0.04 2.03 1.94 2cw2B1 PRO 6 HD2 -0.01 -0.02 0.21 -0.04 3.68 3.83 2cw2B1 PRO 6 HD3 -0.04 0.15 0.37 -0.04 3.65 4.10 2cw2B1 PHE 7 H -0.02 0.17 -0.10 -0.55 8.34 7.84 2cw2B1 PHE 7 HA 0.02 0.11 0.68 -0.75 4.62 4.67 2cw2B1 PHE 7 HB2 0.02 0.04 -0.01 -0.04 3.15 3.16 2cw2B1 PHE 7 HB3 0.03 -0.01 0.04 -0.04 3.06 3.07 2cw2B1 PHE 7 HD2 0.03 -0.02 -0.06 -0.04 7.28 7.19 2cw2B1 PHE 7 HE2 0.03 -0.08 -0.09 -0.04 7.38 7.19 2cw2B1 PHE 7 HZ 0.02 0.24 -0.04 -0.04 7.32 7.50 2cw2B1 GLN 8 H 0.16 0.18 0.18 -0.55 8.47 8.44 2cw2B1 GLN 8 HA 0.04 0.21 0.85 -0.75 4.36 4.70 2cw2B1 GLN 8 HB2 0.01 0.02 -0.08 -0.04 2.15 2.06 2cw2B1 GLN 8 HB3 0.02 0.10 -0.16 -0.04 2.02 1.94 2cw2B1 GLN 8 HG2 0.05 -0.05 0.04 -0.04 2.40 2.40 2cw2B1 GLN 8 HG3 0.04 -0.02 -0.13 -0.04 2.39 2.24 2cw2B1 GLN 8 HE21 0.00 -0.02 -0.03 -0.04 6.97 6.89 2cw2B1 GLN 8 HE22 0.02 -0.02 -0.00 -0.04 7.69 7.65 2cw2B1 CYS 9 H -0.04 0.19 0.07 -0.55 8.50 8.18 2cw2B1 CYS 9 HA -0.18 0.16 0.73 -0.75 4.58 4.54 2cw2B1 CYS 9 HB2 -0.20 -0.03 0.01 -0.04 2.97 2.71 2cw2B1 CYS 9 HB3 -0.15 -0.03 0.14 -0.04 2.97 2.89 2cw2B1 PRO 10 HA 0.01 0.06 0.42 -0.51 4.44 4.42 2cw2B1 PRO 10 HB2 0.06 0.09 -0.05 -0.04 2.28 2.34 2cw2B1 PRO 10 HB3 0.02 0.01 0.06 -0.04 2.02 2.07 2cw2B1 PRO 10 HG2 0.09 -0.01 0.07 -0.04 2.03 2.14 2cw2B1 PRO 10 HG3 0.05 0.02 0.03 -0.04 2.03 2.09 2cw2B1 PRO 10 HD2 0.02 0.05 0.19 -0.04 3.68 3.89 2cw2B1 PRO 10 HD3 0.01 0.36 0.33 -0.04 3.65 4.31 2cw2B1 PRO 11 HA -0.05 0.00 0.39 -0.51 4.44 4.27 2cw2B1 PRO 11 HB2 -0.11 0.14 -0.05 -0.04 2.28 2.22 2cw2B1 PRO 11 HB3 -0.09 -0.04 0.10 -0.04 2.02 1.95 2cw2B1 PRO 11 HG2 -0.04 0.01 0.05 -0.04 2.03 2.01 2cw2B1 PRO 11 HG3 -0.03 0.03 0.08 -0.04 2.03 2.07 2cw2B1 PRO 11 HD2 -0.03 0.09 0.14 -0.04 3.68 3.84 2cw2B1 PRO 11 HD3 -0.01 0.11 0.21 -0.04 3.65 3.92 2cw2B1 LEU 12 H -0.54 -0.00 0.13 -0.55 8.37 7.42 2cw2B1 LEU 12 HA -0.53 0.13 0.48 -0.75 4.35 3.68 2cw2B1 LEU 12 HB2 -0.65 -0.09 0.18 -0.04 1.64 1.04 2cw2B1 LEU 12 HB3 -0.55 0.12 0.06 -0.04 1.64 1.23 2cw2B1 LEU 12 HG -0.59 0.03 0.01 -0.04 1.64 1.05 2cw2B1 LEU 12 HD13 -1.03 0.01 0.03 -0.04 0.93 -0.10 2cw2B1 LEU 12 HD23 -0.39 -0.03 -0.01 -0.04 0.89 0.42 2cw2B1 PRO 13 HA -0.25 0.10 0.54 -0.51 4.44 4.33 2cw2B1 PRO 13 HB2 -0.21 0.05 0.05 -0.04 2.28 2.13 2cw2B1 PRO 13 HB3 -0.16 -0.02 0.14 -0.04 2.02 1.95 2cw2B1 PRO 13 HG2 -0.24 0.23 -0.08 -0.04 2.03 1.89 2cw2B1 PRO 13 HG3 -0.23 0.03 0.00 -0.04 2.03 1.79 2cw2B1 PRO 13 HD2 -1.41 0.10 0.13 -0.04 3.68 2.46 2cw2B1 PRO 13 HD3 -0.44 0.10 0.18 -0.04 3.65 3.44 2cw2B1 TYR 14 H -0.77 0.19 -0.44 -0.55 8.29 6.71 2cw2B1 TYR 14 HA -0.07 0.11 0.65 -0.75 4.56 4.50 2cw2B1 TYR 14 HB2 -0.06 -0.05 0.03 -0.04 3.06 2.94 2cw2B1 TYR 14 HB3 -0.06 0.12 -0.02 -0.04 2.98 2.98 2cw2B1 TYR 14 HD2 -0.09 0.07 -0.26 -0.04 7.15 6.83 2cw2B1 TYR 14 HE2 -0.13 0.19 -0.01 -0.04 6.85 6.86 2cw2B1 VAL 15 H 0.08 0.13 0.14 -0.55 8.24 8.03 2cw2B1 VAL 15 HA -0.02 0.15 0.53 -0.75 4.13 4.04 2cw2B1 VAL 15 HB 0.02 0.01 0.10 -0.04 2.12 2.21 2cw2B1 VAL 15 HG13 -0.00 -0.06 0.03 -0.04 0.97 0.90 2cw2B1 VAL 15 HG23 -0.01 0.04 0.05 -0.04 0.95 0.99 2cw2B1 LYS 16 H -0.01 0.16 0.17 -0.55 8.42 8.19 2cw2B1 LYS 16 HA 0.03 0.16 0.21 -0.75 4.32 3.96 2cw2B1 LYS 16 HB2 -0.00 -0.02 0.12 -0.04 1.87 1.92 2cw2B1 LYS 16 HB3 0.01 -0.01 0.12 -0.04 1.79 1.87 2cw2B1 LYS 16 HG2 -0.04 0.00 0.12 -0.04 1.46 1.50 2cw2B1 LYS 16 HG3 -0.03 0.02 0.05 -0.04 1.46 1.47 2cw2B1 LYS 16 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.57 2cw2B1 LYS 16 HD3 -0.06 0.05 -0.04 -0.04 1.68 1.58 2cw2B1 LYS 16 HE2 -0.04 0.05 -0.10 -0.04 2.99 2.87 2cw2B1 LYS 16 HE3 -0.09 0.04 0.00 -0.04 2.99 2.90 2cw2B1 ASN 17 H 0.01 0.09 -0.24 -0.55 8.53 7.85 2cw2B1 ASN 17 HA 0.01 0.17 1.00 -0.75 4.76 5.19 2cw2B1 ASN 17 HB2 -0.00 0.02 0.18 -0.04 2.88 3.04 2cw2B1 ASN 17 HB3 0.00 -0.05 0.04 -0.04 2.79 2.75 2cw2B1 ASN 17 HD21 -0.01 0.04 -0.03 -0.04 7.03 7.00 2cw2B1 ASN 17 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 2cw2B1 ALA 18 H 0.01 0.52 -0.26 -0.55 8.40 8.13 2cw2B1 ALA 18 HA -0.03 0.05 0.33 -0.75 4.34 3.93 2cw2B1 ALA 18 HB3 -0.05 -0.00 0.07 -0.04 1.41 1.39 2cw2B1 LEU 19 H -0.06 0.05 -0.52 -0.55 8.37 7.30 2cw2B1 LEU 19 HA -0.09 0.25 0.71 -0.75 4.35 4.46 2cw2B1 LEU 19 HB2 -0.01 0.07 -0.08 -0.04 1.64 1.58 2cw2B1 LEU 19 HB3 -0.03 -0.02 0.04 -0.04 1.64 1.58 2cw2B1 LEU 19 HG -0.33 -0.04 -0.19 -0.04 1.64 1.04 2cw2B1 LEU 19 HD13 -0.15 0.01 -0.12 -0.04 0.93 0.62 2cw2B1 LEU 19 HD23 -0.63 0.04 -0.46 -0.04 0.89 -0.20 2cw2B1 GLU 20 H -0.03 0.25 -0.18 -0.55 8.60 8.09 2cw2B1 GLU 20 HA -0.04 -0.07 0.30 -0.75 4.29 3.73 2cw2B1 GLU 20 HB2 -0.04 0.08 0.07 -0.04 2.09 2.17 2cw2B1 GLU 20 HB3 -0.04 -0.03 0.07 -0.04 1.99 1.95 2cw2B1 GLU 20 HG2 0.00 0.14 0.09 -0.04 2.34 2.53 2cw2B1 GLU 20 HG3 -0.01 0.05 0.19 -0.04 2.34 2.53 2cw2B1 PRO 21 HA -0.07 -0.03 0.29 -0.51 4.44 4.12 2cw2B1 PRO 21 HB2 -0.09 0.04 0.04 -0.04 2.28 2.24 2cw2B1 PRO 21 HB3 -0.09 -0.01 0.08 -0.04 2.02 1.97 2cw2B1 PRO 21 HG2 -0.29 0.05 0.01 -0.04 2.03 1.76 2cw2B1 PRO 21 HG3 -0.14 0.02 0.07 -0.04 2.03 1.94 2cw2B1 PRO 21 HD2 -0.77 0.11 0.18 -0.04 3.68 3.16 2cw2B1 PRO 21 HD3 -0.21 0.13 0.37 -0.04 3.65 3.90 2cw2B1 HIS 22 H -0.34 0.35 0.02 -0.55 8.41 7.89 2cw2B1 HIS 22 HA 0.17 0.02 0.33 -0.75 4.63 4.40 2cw2B1 HIS 22 HB2 0.05 0.14 0.06 -0.04 3.26 3.47 2cw2B1 HIS 22 HB3 0.10 -0.01 -0.02 -0.04 3.20 3.23 2cw2B1 HIS 22 HD2 -0.01 0.11 -0.06 -0.04 6.97 6.96 2cw2B1 HIS 22 HE1 0.05 -0.05 0.02 -0.04 7.75 7.73 2cw2B1 MET 23 H 0.13 0.43 -0.29 -0.55 8.47 8.20 2cw2B1 MET 23 HA 0.24 0.10 0.70 -0.75 4.52 4.82 2cw2B1 MET 23 HB2 0.25 0.08 -0.20 -0.04 2.15 2.24 2cw2B1 MET 23 HB3 0.14 -0.04 -0.07 -0.04 2.03 2.02 2cw2B1 MET 23 HG2 0.23 -0.05 -0.12 -0.04 2.63 2.65 2cw2B1 MET 23 HG3 0.34 0.05 0.07 -0.04 2.56 2.97 2cw2B1 MET 23 HE3 0.40 0.02 -0.05 -0.04 2.10 2.43 2cw2B1 SER 24 H 0.12 0.10 0.07 -0.55 8.46 8.21 2cw2B1 SER 24 HA 0.04 0.17 0.35 -0.75 4.49 4.29 2cw2B1 SER 24 HB2 0.04 -0.05 0.13 -0.04 3.95 4.03 2cw2B1 SER 24 HB3 0.02 0.20 0.04 -0.04 3.93 4.15 2cw2B1 ALA 25 H 0.03 0.17 0.19 -0.55 8.40 8.25 2cw2B1 ALA 25 HA 0.05 0.45 0.61 -0.75 4.34 4.70 2cw2B1 ALA 25 HB3 0.02 -0.01 -0.02 -0.04 1.41 1.36 2cw2B1 GLU 26 H 0.07 0.11 -0.13 -0.55 8.60 8.10 2cw2B1 GLU 26 HA 0.12 0.10 0.41 -0.75 4.29 4.17 2cw2B1 GLU 26 HB2 0.09 0.04 0.08 -0.04 2.09 2.26 2cw2B1 GLU 26 HB3 0.11 -0.00 0.01 -0.04 1.99 2.07 2cw2B1 GLU 26 HG2 0.36 -0.03 -0.10 -0.04 2.34 2.53 2cw2B1 GLU 26 HG3 0.26 0.02 0.04 -0.04 2.34 2.62 2cw2B1 THR 27 H 0.14 0.05 -0.29 -0.55 8.28 7.63 2cw2B1 THR 27 HA 0.23 0.04 0.47 -0.75 4.39 4.37 2cw2B1 THR 27 HB 0.19 0.09 0.13 -0.04 4.32 4.68 2cw2B1 THR 27 HG23 0.29 0.06 -0.08 -0.04 1.22 1.45 2cw2B1 LEU 28 H 0.15 0.50 -0.16 -0.55 8.37 8.31 2cw2B1 LEU 28 HA 0.20 0.04 0.39 -0.75 4.35 4.22 2cw2B1 LEU 28 HB2 0.07 0.10 0.22 -0.04 1.64 2.00 2cw2B1 LEU 28 HB3 -0.00 -0.04 0.04 -0.04 1.64 1.59 2cw2B1 LEU 28 HG 0.14 0.05 -0.07 -0.04 1.64 1.72 2cw2B1 LEU 28 HD13 0.12 0.06 -0.08 -0.04 0.93 0.99 2cw2B1 LEU 28 HD23 0.15 -0.00 -0.04 -0.04 0.89 0.95 2cw2B1 THR 29 H 0.09 0.49 -0.25 -0.55 8.28 8.06 2cw2B1 THR 29 HA -0.00 0.01 0.45 -0.75 4.39 4.09 2cw2B1 THR 29 HB -0.04 0.07 0.22 -0.04 4.32 4.54 2cw2B1 THR 29 HG23 -0.22 -0.01 -0.07 -0.04 1.22 0.88 2cw2B1 TYR 30 H 0.20 0.57 0.02 -0.55 8.29 8.53 2cw2B1 TYR 30 HA 0.05 0.01 0.44 -0.75 4.56 4.30 2cw2B1 TYR 30 HB2 0.11 0.10 0.19 -0.04 3.06 3.42 2cw2B1 TYR 30 HB3 0.13 -0.04 0.01 -0.04 2.98 3.04 2cw2B1 TYR 30 HD2 0.01 0.08 0.04 -0.04 7.15 7.24 2cw2B1 TYR 30 HE2 -0.00 -0.01 -0.01 -0.04 6.85 6.79 2cw2B1 HIS 31 H 0.40 0.86 0.01 -0.55 8.41 9.13 2cw2B1 HIS 31 HA 0.22 -0.07 0.32 -0.75 4.63 4.35 2cw2B1 HIS 31 HB2 0.35 0.13 0.11 -0.04 3.26 3.81 2cw2B1 HIS 31 HB3 0.57 0.03 0.05 -0.04 3.20 3.81 2cw2B1 HIS 31 HD2 -0.11 -0.08 0.07 -0.04 6.97 6.80 2cw2B1 HIS 31 HE1 -0.04 -0.00 -0.02 -0.04 7.75 7.65 2cw2B1 HIS 32 H 0.27 0.56 -0.18 -0.55 8.41 8.51 2cw2B1 HIS 32 HA 0.29 0.05 0.56 -0.75 4.63 4.77 2cw2B1 HIS 32 HB2 -0.66 -0.03 0.08 -0.04 3.26 2.61 2cw2B1 HIS 32 HB3 -0.17 0.16 0.21 -0.04 3.20 3.35 2cw2B1 HIS 32 HD2 0.17 0.00 -0.07 -0.04 6.97 7.03 2cw2B1 HIS 32 HE1 -0.10 -0.02 -0.10 -0.04 7.75 7.49 2cw2B1 ASP 33 H 0.08 0.55 0.18 -0.55 8.40 8.67 2cw2B1 ASP 33 HA -0.11 0.04 0.31 -0.75 4.63 4.12 2cw2B1 ASP 33 HB2 -0.09 0.14 0.11 -0.04 2.71 2.83 2cw2B1 ASP 33 HB3 -0.07 -0.05 0.07 -0.04 2.70 2.61 2cw2B1 LYS 34 H -0.01 0.32 -0.28 -0.55 8.42 7.89 2cw2B1 LYS 34 HA -0.13 0.17 0.90 -0.75 4.32 4.50 2cw2B1 LYS 34 HB2 -0.04 0.12 0.25 -0.04 1.87 2.16 2cw2B1 LYS 34 HB3 -0.16 -0.04 0.04 -0.04 1.79 1.58 2cw2B1 LYS 34 HG2 -0.22 0.01 -0.15 -0.04 1.46 1.06 2cw2B1 LYS 34 HG3 -0.13 -0.06 -0.02 -0.04 1.46 1.21 2cw2B1 LYS 34 HD2 -0.10 -0.01 -0.01 -0.04 1.69 1.53 2cw2B1 LYS 34 HD3 -0.12 0.13 -0.20 -0.04 1.68 1.45 2cw2B1 LYS 34 HE2 -0.07 -0.02 -0.04 -0.04 2.99 2.81 2cw2B1 LYS 34 HE3 -0.10 0.02 -0.05 -0.04 2.99 2.82 2cw2B1 HIS 35 H -0.02 0.53 0.14 -0.55 8.41 8.51 2cw2B1 HIS 35 HA -0.34 -0.02 0.31 -0.75 4.63 3.82 2cw2B1 HIS 35 HB2 -0.10 0.30 0.26 -0.04 3.26 3.69 2cw2B1 HIS 35 HB3 -0.41 -0.05 -0.00 -0.04 3.20 2.70 2cw2B1 HIS 35 HD2 -0.08 0.09 -0.32 -0.04 6.97 6.61 2cw2B1 HIS 35 HE1 -0.08 -0.03 -0.02 -0.04 7.75 7.58 2cw2B1 HIS 36 H 0.12 0.56 0.08 -0.55 8.41 8.62 2cw2B1 HIS 36 HA 0.06 -0.01 0.36 -0.75 4.63 4.28 2cw2B1 HIS 36 HB2 0.13 0.05 0.18 -0.04 3.26 3.59 2cw2B1 HIS 36 HB3 -0.18 0.21 0.22 -0.04 3.20 3.41 2cw2B1 HIS 36 HD2 0.12 -0.10 0.11 -0.04 6.97 7.05 2cw2B1 HIS 36 HE1 0.27 0.03 -0.08 -0.04 7.75 7.92 2cw2B1 GLN 37 H -0.14 0.47 -0.19 -0.55 8.47 8.05 2cw2B1 GLN 37 HA -0.18 -0.00 0.42 -0.75 4.36 3.85 2cw2B1 GLN 37 HB2 -0.23 0.03 0.10 -0.04 2.15 2.01 2cw2B1 GLN 37 HB3 -0.14 0.21 -0.04 -0.04 2.02 2.01 2cw2B1 GLN 37 HG2 -0.09 0.03 0.03 -0.04 2.40 2.32 2cw2B1 GLN 37 HG3 -0.08 -0.08 -0.15 -0.04 2.39 2.03 2cw2B1 GLN 37 HE21 -0.05 -0.00 0.04 -0.04 6.97 6.91 2cw2B1 GLN 37 HE22 -0.05 -0.06 0.04 -0.04 7.69 7.58 2cw2B1 THR 38 H -0.14 0.55 -0.37 -0.55 8.28 7.76 2cw2B1 THR 38 HA -0.09 -0.00 0.44 -0.75 4.39 3.98 2cw2B1 THR 38 HB -0.29 0.12 0.12 -0.04 4.32 4.23 2cw2B1 THR 38 HG23 -0.15 -0.04 -0.08 -0.04 1.22 0.91 2cw2B1 TYR 39 H -0.15 0.60 -0.07 -0.55 8.29 8.12 2cw2B1 TYR 39 HA -0.01 -0.05 0.49 -0.75 4.56 4.23 2cw2B1 TYR 39 HB2 0.05 0.23 0.13 -0.04 3.06 3.43 2cw2B1 TYR 39 HB3 0.01 -0.00 -0.02 -0.04 2.98 2.92 2cw2B1 TYR 39 HD2 -0.07 -0.02 -0.05 -0.04 7.15 6.97 2cw2B1 TYR 39 HE2 -0.16 -0.06 -0.08 -0.04 6.85 6.51 2cw2B1 VAL 40 H 0.09 0.46 -0.27 -0.55 8.24 7.97 2cw2B1 VAL 40 HA 0.06 -0.02 0.32 -0.75 4.13 3.74 2cw2B1 VAL 40 HB -0.02 0.19 0.12 -0.04 2.12 2.37 2cw2B1 VAL 40 HG13 0.06 -0.05 -0.37 -0.04 0.97 0.56 2cw2B1 VAL 40 HG23 0.01 0.01 -0.15 -0.04 0.95 0.78 2cw2B1 ASP 41 H 0.00 0.61 -0.04 -0.55 8.40 8.42 2cw2B1 ASP 41 HA 0.02 0.07 0.44 -0.75 4.63 4.40 2cw2B1 ASP 41 HB2 -0.02 0.06 0.11 -0.04 2.71 2.82 2cw2B1 ASP 41 HB3 -0.02 0.08 0.18 -0.04 2.70 2.89 2cw2B1 THR 42 H 0.02 0.70 -0.12 -0.55 8.28 8.34 2cw2B1 THR 42 HA 0.02 -0.00 0.49 -0.75 4.39 4.15 2cw2B1 THR 42 HB 0.06 0.08 0.13 -0.04 4.32 4.55 2cw2B1 THR 42 HG23 0.04 -0.03 -0.03 -0.04 1.22 1.16 2cw2B1 LEU 43 H 0.05 0.67 -0.13 -0.55 8.37 8.41 2cw2B1 LEU 43 HA 0.02 -0.07 0.41 -0.75 4.35 3.95 2cw2B1 LEU 43 HB2 -0.06 0.02 0.04 -0.04 1.64 1.60 2cw2B1 LEU 43 HB3 -0.03 0.15 0.11 -0.04 1.64 1.83 2cw2B1 LEU 43 HG -0.25 0.02 -0.15 -0.04 1.64 1.22 2cw2B1 LEU 43 HD13 -0.12 -0.03 0.04 -0.04 0.93 0.78 2cw2B1 LEU 43 HD23 -0.74 -0.01 -0.10 -0.04 0.89 0.00 2cw2B1 ASN 44 H 0.10 0.70 -0.17 -0.55 8.53 8.61 2cw2B1 ASN 44 HA 0.19 -0.03 0.47 -0.75 4.76 4.63 2cw2B1 ASN 44 HB2 0.07 0.06 0.19 -0.04 2.88 3.16 2cw2B1 ASN 44 HB3 0.07 0.05 0.04 -0.04 2.79 2.91 2cw2B1 ASN 44 HD21 0.10 0.53 -0.01 -0.04 7.03 7.61 2cw2B1 ASN 44 HD22 0.06 -0.11 -0.09 -0.04 7.74 7.55 2cw2B1 SER 45 H 0.05 0.53 -0.14 -0.55 8.46 8.35 2cw2B1 SER 45 HA 0.04 0.03 0.50 -0.75 4.49 4.30 2cw2B1 SER 45 HB2 0.03 0.08 0.19 -0.04 3.95 4.21 2cw2B1 SER 45 HB3 0.03 -0.08 0.02 -0.04 3.93 3.85 2cw2B1 ILE 46 H 0.05 0.60 -0.06 -0.55 8.25 8.29 2cw2B1 ILE 46 HA 0.04 0.01 0.59 -0.75 4.18 4.06 2cw2B1 ILE 46 HB 0.05 0.14 0.17 -0.04 1.89 2.21 2cw2B1 ILE 46 HG12 0.04 -0.05 0.03 -0.04 1.49 1.47 2cw2B1 ILE 46 HG13 0.04 0.11 0.04 -0.04 1.21 1.36 2cw2B1 ILE 46 HG23 0.05 -0.04 -0.09 -0.04 0.93 0.81 2cw2B1 ILE 46 HD13 0.04 -0.03 -0.08 -0.04 0.88 0.77 2cw2B1 ALA 47 H 0.11 0.74 -0.08 -0.55 8.40 8.62 2cw2B1 ALA 47 HA 0.10 -0.06 0.43 -0.75 4.34 4.06 2cw2B1 ALA 47 HB3 0.18 0.04 0.10 -0.04 1.41 1.68 2cw2B1 ALA 48 H 0.05 0.53 -0.22 -0.55 8.40 8.22 2cw2B1 ALA 48 HA 0.02 0.02 0.42 -0.75 4.34 4.05 2cw2B1 ALA 48 HB3 0.02 0.03 0.11 -0.04 1.41 1.54 2cw2B1 GLU 49 H 0.04 0.39 -0.52 -0.55 8.60 7.96 2cw2B1 GLU 49 HA 0.02 0.16 0.88 -0.75 4.29 4.59 2cw2B1 GLU 49 HB2 0.03 0.05 0.04 -0.04 2.09 2.17 2cw2B1 GLU 49 HB3 0.03 -0.00 0.05 -0.04 1.99 2.03 2cw2B1 GLU 49 HG2 0.02 -0.06 0.15 -0.04 2.34 2.42 2cw2B1 GLU 49 HG3 0.02 0.01 0.09 -0.04 2.34 2.42 2cw2B1 ASN 50 H 0.04 0.40 -0.16 -0.55 8.53 8.27 2cw2B1 ASN 50 HA 0.03 0.10 0.96 -0.75 4.76 5.09 2cw2B1 ASN 50 HB2 0.04 0.07 -0.08 -0.04 2.88 2.87 2cw2B1 ASN 50 HB3 0.06 0.01 0.14 -0.04 2.79 2.95 2cw2B1 ASN 50 HD21 0.04 -0.01 0.02 -0.04 7.03 7.04 2cw2B1 ASN 50 HD22 0.04 0.06 0.01 -0.04 7.74 7.80 2cw2B1 SER 51 H 0.03 0.21 0.07 -0.55 8.46 8.22 2cw2B1 SER 51 HA 0.03 0.17 0.22 -0.75 4.49 4.15 2cw2B1 SER 51 HB2 0.02 0.04 0.05 -0.04 3.95 4.01 2cw2B1 SER 51 HB3 0.02 0.07 0.07 -0.04 3.93 4.05 2cw2B1 THR 52 H 0.03 0.04 -0.26 -0.55 8.28 7.55 2cw2B1 THR 52 HA 0.03 0.11 0.45 -0.75 4.39 4.24 2cw2B1 THR 52 HB 0.04 -0.08 0.07 -0.04 4.32 4.31 2cw2B1 THR 52 HG23 0.04 0.02 -0.18 -0.04 1.22 1.06 2cw2B1 ILE 53 H 0.06 0.08 -0.10 -0.55 8.25 7.75 2cw2B1 ILE 53 HA 0.10 0.02 0.42 -0.75 4.18 3.97 2cw2B1 ILE 53 HB 0.08 0.12 0.11 -0.04 1.89 2.17 2cw2B1 ILE 53 HG12 0.06 -0.01 0.01 -0.04 1.49 1.52 2cw2B1 ILE 53 HG13 0.06 -0.06 0.02 -0.04 1.21 1.19 2cw2B1 ILE 53 HG23 0.14 0.00 -0.19 -0.04 0.93 0.85 2cw2B1 ILE 53 HD13 0.05 -0.00 0.01 -0.04 0.88 0.89 2cw2B1 ALA 54 H 0.08 0.60 -0.08 -0.55 8.40 8.45 2cw2B1 ALA 54 HA 0.09 0.01 0.43 -0.75 4.34 4.12 2cw2B1 ALA 54 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2cw2B1 SER 55 H 0.05 0.29 -0.61 -0.55 8.46 7.64 2cw2B1 SER 55 HA -0.00 0.04 0.46 -0.75 4.49 4.24 2cw2B1 SER 55 HB2 0.02 -0.12 0.13 -0.04 3.95 3.93 2cw2B1 SER 55 HB3 0.02 0.11 0.15 -0.04 3.93 4.16 2cw2B1 LYS 56 H 0.12 0.46 -0.40 -0.55 8.42 8.05 2cw2B1 LYS 56 HA 0.07 0.04 0.58 -0.75 4.32 4.26 2cw2B1 LYS 56 HB2 0.14 0.11 0.06 -0.04 1.87 2.14 2cw2B1 LYS 56 HB3 0.11 -0.03 -0.06 -0.04 1.79 1.77 2cw2B1 LYS 56 HG2 0.06 -0.07 -0.08 -0.04 1.46 1.32 2cw2B1 LYS 56 HG3 0.06 0.07 -0.16 -0.04 1.46 1.39 2cw2B1 LYS 56 HD2 0.06 -0.00 -0.19 -0.04 1.69 1.52 2cw2B1 LYS 56 HD3 0.06 -0.06 -0.23 -0.04 1.68 1.41 2cw2B1 LYS 56 HE2 0.04 -0.01 -0.10 -0.04 2.99 2.87 2cw2B1 LYS 56 HE3 0.04 -0.01 -0.10 -0.04 2.99 2.88 2cw2B1 THR 58 H 0.09 0.08 0.16 -0.55 8.28 8.05 2cw2B1 THR 58 HA 0.20 0.24 0.73 -0.75 4.39 4.81 2cw2B1 THR 58 HB 0.08 -0.17 0.11 -0.04 4.32 4.30 2cw2B1 THR 58 HG23 0.12 -0.02 0.12 -0.04 1.22 1.39 2cw2B1 LEU 59 H 0.25 0.23 0.15 -0.55 8.37 8.45 2cw2B1 LEU 59 HA -0.03 0.11 0.49 -0.75 4.35 4.16 2cw2B1 LEU 59 HB2 0.17 -0.01 0.20 -0.04 1.64 1.97 2cw2B1 LEU 59 HB3 0.13 0.03 -0.01 -0.04 1.64 1.75 2cw2B1 LEU 59 HG -0.01 0.12 0.11 -0.04 1.64 1.82 2cw2B1 LEU 59 HD13 -0.36 0.00 0.05 -0.04 0.93 0.57 2cw2B1 LEU 59 HD23 0.15 0.01 0.03 -0.04 0.89 1.04 2cw2B1 GLU 60 H 0.09 0.12 -0.15 -0.55 8.60 8.11 2cw2B1 GLU 60 HA -0.10 0.08 0.27 -0.75 4.29 3.79 2cw2B1 GLU 60 HB2 0.04 -0.01 0.04 -0.04 2.09 2.11 2cw2B1 GLU 60 HB3 -0.04 0.08 -0.01 -0.04 1.99 1.98 2cw2B1 GLU 60 HG2 -0.15 0.02 -0.01 -0.04 2.34 2.15 2cw2B1 GLU 60 HG3 0.14 -0.05 0.02 -0.04 2.34 2.41 2cw2B1 GLN 61 H 0.05 0.04 -0.31 -0.55 8.47 7.69 2cw2B1 GLN 61 HA 0.01 0.11 0.54 -0.75 4.36 4.27 2cw2B1 GLN 61 HB2 0.06 0.04 0.12 -0.04 2.15 2.33 2cw2B1 GLN 61 HB3 0.04 0.05 -0.02 -0.04 2.02 2.05 2cw2B1 GLN 61 HG2 0.02 0.07 0.03 -0.04 2.40 2.48 2cw2B1 GLN 61 HG3 0.03 -0.06 0.01 -0.04 2.39 2.32 2cw2B1 GLN 61 HE21 0.03 0.06 0.04 -0.04 6.97 7.07 2cw2B1 GLN 61 HE22 0.03 0.02 0.02 -0.04 7.69 7.72 2cw2B1 ILE 62 H 0.03 0.48 -0.25 -0.55 8.25 7.96 2cw2B1 ILE 62 HA 0.05 0.02 0.47 -0.75 4.18 3.97 2cw2B1 ILE 62 HB -0.05 0.10 0.10 -0.04 1.89 2.01 2cw2B1 ILE 62 HG12 0.06 -0.08 -0.04 -0.04 1.49 1.39 2cw2B1 ILE 62 HG13 0.08 0.06 -0.07 -0.04 1.21 1.24 2cw2B1 ILE 62 HG23 0.01 -0.02 -0.18 -0.04 0.93 0.69 2cw2B1 ILE 62 HD13 -0.00 0.04 -0.08 -0.04 0.88 0.79 2cw2B1 ILE 63 H -0.03 0.56 -0.09 -0.55 8.25 8.14 2cw2B1 ILE 63 HA 0.15 0.02 0.44 -0.75 4.18 4.02 2cw2B1 ILE 63 HB -0.14 0.05 0.07 -0.04 1.89 1.83 2cw2B1 ILE 63 HG12 -0.31 -0.04 -0.05 -0.04 1.49 1.05 2cw2B1 ILE 63 HG13 -0.18 0.02 -0.14 -0.04 1.21 0.86 2cw2B1 ILE 63 HG23 -0.13 -0.02 -0.14 -0.04 0.93 0.60 2cw2B1 ILE 63 HD13 -0.32 -0.01 -0.17 -0.04 0.88 0.33 2cw2B1 LYS 64 H 0.00 0.36 -0.36 -0.55 8.42 7.87 2cw2B1 LYS 64 HA -0.02 0.04 0.33 -0.75 4.32 3.92 2cw2B1 LYS 64 HB2 -0.01 0.01 0.14 -0.04 1.87 1.97 2cw2B1 LYS 64 HB3 -0.02 -0.02 0.02 -0.04 1.79 1.73 2cw2B1 LYS 64 HG2 -0.07 0.07 -0.18 -0.04 1.46 1.24 2cw2B1 LYS 64 HG3 -0.05 0.10 -0.01 -0.04 1.46 1.46 2cw2B1 LYS 64 HD2 -0.03 -0.08 -0.03 -0.04 1.69 1.51 2cw2B1 LYS 64 HD3 -0.03 0.00 0.01 -0.04 1.68 1.62 2cw2B1 LYS 64 HE2 -0.06 0.06 0.09 -0.04 2.99 3.04 2cw2B1 LYS 64 HE3 -0.08 -0.07 0.02 -0.04 2.99 2.83 2cw2B1 THR 65 H 0.03 0.22 -0.15 -0.55 8.28 7.84 2cw2B1 THR 65 HA -0.01 0.19 0.83 -0.75 4.39 4.64 2cw2B1 THR 65 HB 0.02 0.11 0.05 -0.04 4.32 4.45 2cw2B1 THR 65 HG23 0.01 -0.03 0.03 -0.04 1.22 1.18 2cw2B1 GLU 66 H 0.09 0.43 0.01 -0.55 8.60 8.58 2cw2B1 GLU 66 HA 0.04 0.11 0.60 -0.75 4.29 4.28 2cw2B1 GLU 66 HB2 0.14 0.48 0.19 -0.04 2.09 2.85 2cw2B1 GLU 66 HB3 0.13 -0.18 0.05 -0.04 1.99 1.95 2cw2B1 GLU 66 HG2 0.06 0.01 -0.05 -0.04 2.34 2.32 2cw2B1 GLU 66 HG3 0.06 -0.04 -0.04 -0.04 2.34 2.29 2cw2B1 THR 67 H 0.08 0.15 0.19 -0.55 8.28 8.15 2cw2B1 THR 67 HA -0.05 0.25 0.87 -0.75 4.39 4.71 2cw2B1 THR 67 HB -0.01 -0.07 0.08 -0.04 4.32 4.29 2cw2B1 THR 67 HG23 -0.03 0.05 -0.19 -0.04 1.22 1.01 2cw2B1 GLY 68 H 0.03 0.18 0.14 -0.55 8.43 8.24 2cw2B1 GLY 68 HA2 0.08 0.08 0.35 -0.51 4.01 4.01 2cw2B1 GLY 68 HA3 0.07 0.04 0.35 -0.51 4.01 3.96 2cw2B1 LYS 69 H 0.08 0.16 0.21 -0.55 8.42 8.31 2cw2B1 LYS 69 HA 0.10 0.02 0.32 -0.75 4.32 4.00 2cw2B1 LYS 69 HB2 0.07 -0.00 0.13 -0.04 1.87 2.03 2cw2B1 LYS 69 HB3 0.06 0.06 0.16 -0.04 1.79 2.03 2cw2B1 LYS 69 HG2 0.06 0.04 -0.17 -0.04 1.46 1.35 2cw2B1 LYS 69 HG3 0.08 -0.05 0.01 -0.04 1.46 1.45 2cw2B1 LYS 69 HD2 0.06 -0.02 0.01 -0.04 1.69 1.70 2cw2B1 LYS 69 HD3 0.05 0.03 -0.00 -0.04 1.68 1.72 2cw2B1 LYS 69 HE2 0.05 0.03 -0.06 -0.04 2.99 2.98 2cw2B1 LYS 69 HE3 0.07 -0.02 -0.03 -0.04 2.99 2.97 2cw2B1 PRO 70 HA 0.01 0.06 0.47 -0.51 4.44 4.47 2cw2B1 PRO 70 HB2 0.07 0.04 0.06 -0.04 2.28 2.41 2cw2B1 PRO 70 HB3 0.04 0.05 0.07 -0.04 2.02 2.13 2cw2B1 PRO 70 HG2 0.05 0.05 0.08 -0.04 2.03 2.18 2cw2B1 PRO 70 HG3 0.05 0.05 0.07 -0.04 2.03 2.15 2cw2B1 PRO 70 HD2 0.08 0.44 0.15 -0.04 3.68 4.31 2cw2B1 PRO 70 HD3 0.06 -0.02 0.21 -0.04 3.65 3.86 2cw2B1 PHE 71 H 0.19 0.41 -0.49 -0.55 8.34 7.90 2cw2B1 PHE 71 HA -0.03 0.08 0.25 -0.75 4.62 4.17 2cw2B1 PHE 71 HB2 -0.01 0.03 -0.49 -0.04 3.15 2.64 2cw2B1 PHE 71 HB3 0.01 0.05 -0.28 -0.04 3.06 2.80 2cw2B1 PHE 71 HD2 -0.01 0.08 -0.13 -0.04 7.28 7.18 2cw2B1 PHE 71 HE2 -0.02 0.03 -0.05 -0.04 7.38 7.29 2cw2B1 PHE 71 HZ -0.03 -0.10 -0.10 -0.04 7.32 7.05 2cw2B1 ASN 72 H 0.15 0.45 -0.20 -0.55 8.53 8.38 2cw2B1 ASN 72 HA -0.21 -0.01 0.23 -0.75 4.76 4.02 2cw2B1 ASN 72 HB2 0.11 0.09 0.12 -0.04 2.88 3.15 2cw2B1 ASN 72 HB3 0.12 -0.05 -0.00 -0.04 2.79 2.81 2cw2B1 ASN 72 HD21 0.17 -0.03 -0.07 -0.04 7.03 7.06 2cw2B1 ASN 72 HD22 0.15 -0.02 -0.09 -0.04 7.74 7.74 2cw2B1 GLN 73 H -0.04 0.52 -0.24 -0.55 8.47 8.17 2cw2B1 GLN 73 HA -0.09 0.02 0.40 -0.75 4.36 3.93 2cw2B1 GLN 73 HB2 -0.03 0.07 0.12 -0.04 2.15 2.27 2cw2B1 GLN 73 HB3 0.00 0.05 -0.01 -0.04 2.02 2.02 2cw2B1 GLN 73 HG2 0.19 -0.02 0.02 -0.04 2.40 2.54 2cw2B1 GLN 73 HG3 0.09 -0.03 -0.01 -0.04 2.39 2.41 2cw2B1 GLN 73 HE21 0.04 0.03 -0.28 -0.04 6.97 6.72 2cw2B1 GLN 73 HE22 0.01 0.03 -0.08 -0.04 7.69 7.61 2cw2B1 ALA 74 H -0.18 0.62 -0.05 -0.55 8.40 8.23 2cw2B1 ALA 74 HA -0.24 0.01 0.45 -0.75 4.34 3.81 2cw2B1 ALA 74 HB3 -0.21 0.02 0.08 -0.04 1.41 1.25 2cw2B1 ALA 75 H -0.47 0.70 -0.16 -0.55 8.40 7.92 2cw2B1 ALA 75 HA -0.29 -0.03 0.42 -0.75 4.34 3.69 2cw2B1 ALA 75 HB3 -0.68 0.05 0.05 -0.04 1.41 0.79 2cw2B1 GLN 76 H -0.33 0.61 -0.11 -0.55 8.47 8.09 2cw2B1 GLN 76 HA -0.26 -0.00 0.41 -0.75 4.36 3.75 2cw2B1 GLN 76 HB2 -0.95 0.10 0.16 -0.04 2.15 1.42 2cw2B1 GLN 76 HB3 -1.27 -0.08 0.01 -0.04 2.02 0.64 2cw2B1 GLN 76 HG2 -0.23 0.13 0.09 -0.04 2.40 2.36 2cw2B1 GLN 76 HG3 -0.57 -0.08 -0.02 -0.04 2.39 1.68 2cw2B1 GLN 76 HE21 -1.02 -0.04 -0.05 -0.04 6.97 5.81 2cw2B1 GLN 76 HE22 -0.64 -0.02 -0.05 -0.04 7.69 6.94 2cw2B1 VAL 77 H -0.15 0.58 -0.24 -0.55 8.24 7.88 2cw2B1 VAL 77 HA 0.22 0.02 0.47 -0.75 4.13 4.08 2cw2B1 VAL 77 HB -0.02 0.10 0.18 -0.04 2.12 2.34 2cw2B1 VAL 77 HG13 0.14 -0.02 -0.08 -0.04 0.97 0.97 2cw2B1 VAL 77 HG23 0.03 0.07 -0.10 -0.04 0.95 0.92 2cw2B1 TYR 78 H 0.07 0.56 -0.04 -0.55 8.29 8.33 2cw2B1 TYR 78 HA 0.07 0.00 0.40 -0.75 4.56 4.28 2cw2B1 TYR 78 HB2 -0.04 -0.03 0.09 -0.04 3.06 3.04 2cw2B1 TYR 78 HB3 -0.12 0.14 0.15 -0.04 2.98 3.11 2cw2B1 TYR 78 HD2 0.02 0.00 -0.26 -0.04 7.15 6.87 2cw2B1 TYR 78 HE2 -0.02 -0.00 -0.07 -0.04 6.85 6.72 2cw2B1 ASN 79 H -0.08 0.78 -0.09 -0.55 8.53 8.59 2cw2B1 ASN 79 HA -0.17 -0.02 0.28 -0.75 4.76 4.09 2cw2B1 ASN 79 HB2 -0.70 0.05 0.11 -0.04 2.88 2.30 2cw2B1 ASN 79 HB3 -2.64 -0.09 -0.05 -0.04 2.79 -0.04 2cw2B1 ASN 79 HD21 -0.31 0.34 -0.23 -0.04 7.03 6.79 2cw2B1 ASN 79 HD22 -0.61 -0.12 -0.17 -0.04 7.74 6.80 2cw2B1 HIS 80 H -0.18 0.58 -0.26 -0.55 8.41 8.00 2cw2B1 HIS 80 HA -0.25 -0.03 0.46 -0.75 4.63 4.05 2cw2B1 HIS 80 HB2 -0.84 0.20 0.17 -0.04 3.26 2.75 2cw2B1 HIS 80 HB3 -0.90 -0.05 -0.01 -0.04 3.20 2.20 2cw2B1 HIS 80 HD2 -0.75 -0.03 -0.02 -0.04 6.97 6.12 2cw2B1 HIS 80 HE1 -0.07 -0.05 -0.04 -0.04 7.75 7.55 2cw2B1 THR 81 H -0.03 0.55 -0.01 -0.55 8.28 8.24 2cw2B1 THR 81 HA 0.27 0.04 0.52 -0.75 4.39 4.46 2cw2B1 THR 81 HB -0.03 0.05 0.17 -0.04 4.32 4.47 2cw2B1 THR 81 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.16 2cw2B1 PHE 82 H -0.01 0.70 -0.16 -0.55 8.34 8.32 2cw2B1 PHE 82 HA -0.05 0.01 0.35 -0.75 4.62 4.19 2cw2B1 PHE 82 HB2 -0.18 0.10 0.05 -0.04 3.15 3.08 2cw2B1 PHE 82 HB3 -0.03 0.10 0.05 -0.04 3.06 3.14 2cw2B1 PHE 82 HD2 0.14 -0.01 -0.23 -0.04 7.28 7.14 2cw2B1 PHE 82 HE2 0.32 -0.08 -0.33 -0.04 7.38 7.26 2cw2B1 PHE 82 HZ 0.21 0.01 -0.78 -0.04 7.32 6.73 2cw2B1 PHE 83 H 0.11 0.56 -0.12 -0.55 8.34 8.34 2cw2B1 PHE 83 HA 0.08 0.00 0.36 -0.75 4.62 4.30 2cw2B1 PHE 83 HB2 0.10 0.03 0.07 -0.04 3.15 3.31 2cw2B1 PHE 83 HB3 -0.38 0.06 0.19 -0.04 3.06 2.90 2cw2B1 PHE 83 HD2 -0.31 0.07 -0.07 -0.04 7.28 6.93 2cw2B1 PHE 83 HE2 0.19 0.03 0.02 -0.04 7.38 7.57 2cw2B1 PHE 83 HZ 0.30 0.06 0.00 -0.04 7.32 7.64 2cw2B1 PHE 84 H -0.21 0.64 -0.05 -0.55 8.34 8.17 2cw2B1 PHE 84 HA -0.21 -0.02 0.36 -0.75 4.62 4.00 2cw2B1 PHE 84 HB2 -0.04 0.14 0.14 -0.04 3.15 3.34 2cw2B1 PHE 84 HB3 -0.12 -0.06 0.08 -0.04 3.06 2.91 2cw2B1 PHE 84 HD2 0.11 0.04 -0.06 -0.04 7.28 7.32 2cw2B1 PHE 84 HE2 0.20 -0.03 -0.08 -0.04 7.38 7.43 2cw2B1 PHE 84 HZ -0.16 -0.12 -0.25 -0.04 7.32 6.76 2cw2B1 ASN 85 H -0.22 0.48 -0.22 -0.55 8.53 8.03 2cw2B1 ASN 85 HA -0.33 0.05 0.67 -0.75 4.76 4.40 2cw2B1 ASN 85 HB2 -0.88 0.16 0.17 -0.04 2.88 2.29 2cw2B1 ASN 85 HB3 -1.71 -0.11 0.05 -0.04 2.79 0.97 2cw2B1 ASN 85 HD21 -0.15 -0.03 0.03 -0.04 7.03 6.84 2cw2B1 ASN 85 HD22 -0.26 0.00 0.12 -0.04 7.74 7.56 2cw2B1 ASN 86 H -0.39 0.36 -0.36 -0.55 8.53 7.60 2cw2B1 ASN 86 HA -0.09 -0.04 0.51 -0.75 4.76 4.37 2cw2B1 ASN 86 HB2 0.06 0.10 0.17 -0.04 2.88 3.17 2cw2B1 ASN 86 HB3 -0.01 0.10 0.12 -0.04 2.79 2.96 2cw2B1 ASN 86 HD21 -0.08 -0.09 0.13 -0.04 7.03 6.95 2cw2B1 ASN 86 HD22 -0.18 -0.06 0.39 -0.04 7.74 7.85 2cw2B1 LEU 87 H -0.19 0.35 -0.49 -0.55 8.37 7.48 2cw2B1 LEU 87 HA -0.27 0.18 0.86 -0.75 4.35 4.37 2cw2B1 LEU 87 HB2 -0.10 0.04 0.02 -0.04 1.64 1.56 2cw2B1 LEU 87 HB3 -0.23 -0.06 0.02 -0.04 1.64 1.33 2cw2B1 LEU 87 HG -0.50 0.27 -0.09 -0.04 1.64 1.27 2cw2B1 LEU 87 HD13 -0.30 -0.04 -0.08 -0.04 0.93 0.47 2cw2B1 LEU 87 HD23 -0.23 0.00 -0.14 -0.04 0.89 0.48 2cw2B1 ALA 88 H -0.23 0.61 0.26 -0.55 8.40 8.49 2cw2B1 ALA 88 HA -0.22 0.12 0.45 -0.75 4.34 3.94 2cw2B1 ALA 88 HB3 -0.06 0.03 -0.09 -0.04 1.41 1.25 2cw2B1 PRO 89 HA -0.10 0.14 0.72 -0.51 4.44 4.69 2cw2B1 PRO 89 HB2 -0.05 -0.02 0.07 -0.04 2.28 2.25 2cw2B1 PRO 89 HB3 -0.12 0.27 0.19 -0.04 2.02 2.32 2cw2B1 PRO 89 HG2 -0.03 0.03 0.15 -0.04 2.03 2.13 2cw2B1 PRO 89 HG3 -0.04 -0.06 0.10 -0.04 2.03 1.99 2cw2B1 PRO 89 HD2 -0.07 0.14 0.20 -0.04 3.68 3.91 2cw2B1 PRO 89 HD3 -0.50 0.09 0.02 -0.04 3.65 3.21 2cw2B1 ASN 90 H -0.02 0.18 0.19 -0.55 8.53 8.33 2cw2B1 ASN 90 HA 0.01 0.02 0.38 -0.75 4.76 4.41 2cw2B1 ASN 90 HB2 -0.01 0.37 0.33 -0.04 2.88 3.54 2cw2B1 ASN 90 HB3 0.01 -0.08 0.26 -0.04 2.79 2.94 2cw2B1 ASN 90 HD21 0.00 -0.05 -0.04 -0.04 7.03 6.90 2cw2B1 ASN 90 HD22 -0.00 0.06 -0.09 -0.04 7.74 7.66 2cw2B1 GLY 91 H -0.06 0.29 -0.41 -0.55 8.43 7.70 2cw2B1 GLY 91 HA2 -0.02 0.01 0.70 -0.51 4.01 4.19 2cw2B1 GLY 91 HA3 -0.13 0.10 0.06 -0.51 4.01 3.53 2cw2B1 GLY 92 H -0.23 0.57 -0.10 -0.55 8.43 8.13 2cw2B1 GLY 92 HA2 -0.02 0.18 0.34 -0.51 4.01 4.00 2cw2B1 GLY 92 HA3 0.01 0.08 0.43 -0.51 4.01 4.03 2cw2B1 GLY 93 H 0.19 0.09 0.16 -0.55 8.43 8.33 2cw2B1 GLY 93 HA2 0.18 -0.06 0.33 -0.51 4.01 3.96 2cw2B1 GLY 93 HA3 0.15 0.10 0.47 -0.51 4.01 4.22 2cw2B1 GLU 94 H 0.03 0.06 0.14 -0.55 8.60 8.29 2cw2B1 GLU 94 HA -0.62 0.07 0.54 -0.75 4.29 3.52 2cw2B1 GLU 94 HB2 -0.11 -0.03 0.14 -0.04 2.09 2.06 2cw2B1 GLU 94 HB3 -0.30 0.13 0.02 -0.04 1.99 1.79 2cw2B1 GLU 94 HG2 0.08 -0.03 0.03 -0.04 2.34 2.38 2cw2B1 GLU 94 HG3 0.08 -0.03 0.03 -0.04 2.34 2.37 2cw2B1 PRO 95 HA -1.75 0.07 0.47 -0.51 4.44 2.73 2cw2B1 PRO 95 HB2 -0.99 -0.06 -0.09 -0.04 2.28 1.10 2cw2B1 PRO 95 HB3 -2.95 0.05 0.04 -0.04 2.02 -0.87 2cw2B1 PRO 95 HG2 -0.81 -0.03 0.06 -0.04 2.03 1.20 2cw2B1 PRO 95 HG3 -1.14 0.03 0.02 -0.04 2.03 0.90 2cw2B1 PRO 95 HD2 -1.73 -0.01 0.25 -0.04 3.68 2.15 2cw2B1 PRO 95 HD3 -1.94 0.24 0.18 -0.04 3.65 2.09 2cw2B1 THR 96 H -0.40 0.16 0.17 -0.55 8.28 7.66 2cw2B1 THR 96 HA -0.23 0.20 0.58 -0.75 4.39 4.18 2cw2B1 THR 96 HB -0.10 -0.11 0.20 -0.04 4.32 4.26 2cw2B1 THR 96 HG23 -0.13 0.06 -0.14 -0.04 1.22 0.96 2cw2B1 GLY 97 H -0.09 0.18 0.13 -0.55 8.43 8.09 2cw2B1 GLY 97 HA2 -0.05 0.12 0.34 -0.51 4.01 3.90 2cw2B1 GLY 97 HA3 -0.05 0.08 0.44 -0.51 4.01 3.97 2cw2B1 LYS 98 H -0.03 0.21 0.19 -0.55 8.42 8.23 2cw2B1 LYS 98 HA -0.04 0.09 0.30 -0.75 4.32 3.91 2cw2B1 LYS 98 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 2cw2B1 LYS 98 HB3 -0.01 0.03 0.08 -0.04 1.79 1.84 2cw2B1 LYS 98 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.40 2cw2B1 LYS 98 HG3 -0.01 -0.01 -0.07 -0.04 1.46 1.33 2cw2B1 LYS 98 HD2 -0.02 -0.08 0.06 -0.04 1.69 1.61 2cw2B1 LYS 98 HD3 -0.01 0.03 -0.00 -0.04 1.68 1.66 2cw2B1 LYS 98 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2cw2B1 LYS 98 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 2cw2B1 ILE 99 H -0.06 0.16 -0.14 -0.55 8.25 7.67 2cw2B1 ILE 99 HA -0.04 0.10 0.33 -0.75 4.18 3.81 2cw2B1 ILE 99 HB -0.03 0.03 -0.05 -0.04 1.89 1.80 2cw2B1 ILE 99 HG12 -0.18 0.09 0.07 -0.04 1.49 1.43 2cw2B1 ILE 99 HG13 -0.45 -0.02 -0.16 -0.04 1.21 0.55 2cw2B1 ILE 99 HG23 0.06 -0.00 -0.13 -0.04 0.93 0.82 2cw2B1 ILE 99 HD13 0.25 -0.02 0.04 -0.04 0.88 1.11 2cw2B1 ALA 100 H -0.22 0.30 -0.50 -0.55 8.40 7.44 2cw2B1 ALA 100 HA -0.29 0.02 0.34 -0.75 4.34 3.65 2cw2B1 ALA 100 HB3 -0.26 0.03 -0.32 -0.04 1.41 0.82 2cw2B1 GLU 101 H -0.09 0.34 -0.31 -0.55 8.60 8.00 2cw2B1 GLU 101 HA -0.04 0.03 0.35 -0.75 4.29 3.88 2cw2B1 GLU 101 HB2 -0.04 0.10 0.10 -0.04 2.09 2.22 2cw2B1 GLU 101 HB3 -0.03 0.01 -0.01 -0.04 1.99 1.92 2cw2B1 GLU 101 HG2 -0.04 -0.01 -0.02 -0.04 2.34 2.24 2cw2B1 GLU 101 HG3 -0.06 0.04 -0.04 -0.04 2.34 2.24 2cw2B1 LEU 102 H -0.04 0.57 -0.11 -0.55 8.37 8.24 2cw2B1 LEU 102 HA -0.00 0.07 0.42 -0.75 4.35 4.09 2cw2B1 LEU 102 HB2 -0.00 0.02 0.10 -0.04 1.64 1.71 2cw2B1 LEU 102 HB3 0.02 -0.02 0.03 -0.04 1.64 1.62 2cw2B1 LEU 102 HG -0.01 0.08 0.05 -0.04 1.64 1.72 2cw2B1 LEU 102 HD13 0.01 -0.03 -0.07 -0.04 0.93 0.79 2cw2B1 LEU 102 HD23 -0.00 0.03 0.01 -0.04 0.89 0.88 2cw2B1 ILE 103 H -0.04 0.65 -0.20 -0.55 8.25 8.11 2cw2B1 ILE 103 HA 0.22 0.04 0.41 -0.75 4.18 4.09 2cw2B1 ILE 103 HB -0.10 0.12 0.09 -0.04 1.89 1.95 2cw2B1 ILE 103 HG12 -0.56 -0.03 -0.05 -0.04 1.49 0.81 2cw2B1 ILE 103 HG13 -0.16 0.04 -0.03 -0.04 1.21 1.02 2cw2B1 ILE 103 HG23 0.11 -0.04 -0.28 -0.04 0.93 0.68 2cw2B1 ILE 103 HD13 -0.32 -0.02 -0.11 -0.04 0.88 0.39 2cw2B1 THR 104 H 0.01 0.58 -0.21 -0.55 8.28 8.11 2cw2B1 THR 104 HA 0.08 -0.11 0.02 -0.75 4.39 3.63 2cw2B1 THR 104 HB 0.00 0.14 0.10 -0.04 4.32 4.52 2cw2B1 THR 104 HG23 0.02 0.04 -0.09 -0.04 1.22 1.15 2cw2B1 ARG 105 H 0.02 0.48 -0.28 -0.55 8.46 8.12 2cw2B1 ARG 105 HA 0.00 0.02 0.44 -0.75 4.34 4.05 2cw2B1 ARG 105 HB2 -0.00 0.00 0.12 -0.04 1.90 1.98 2cw2B1 ARG 105 HB3 -0.00 0.11 0.23 -0.04 1.80 2.10 2cw2B1 ARG 105 HG2 -0.02 0.00 -0.15 -0.04 1.67 1.46 2cw2B1 ARG 105 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 2cw2B1 ARG 105 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 2cw2B1 ARG 105 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 2cw2B1 ASP 106 H 0.02 0.47 -0.13 -0.55 8.40 8.21 2cw2B1 ASP 106 HA -0.15 0.13 0.38 -0.75 4.63 4.24 2cw2B1 ASP 106 HB2 -0.11 0.07 0.13 -0.04 2.71 2.76 2cw2B1 ASP 106 HB3 -0.48 0.05 0.13 -0.04 2.70 2.36 2cw2B1 PHE 107 H 0.14 0.30 -0.19 -0.55 8.34 8.03 2cw2B1 PHE 107 HA 0.09 0.21 0.92 -0.75 4.62 5.08 2cw2B1 PHE 107 HB2 0.14 0.12 0.00 -0.04 3.15 3.37 2cw2B1 PHE 107 HB3 0.17 -0.14 0.03 -0.04 3.06 3.08 2cw2B1 PHE 107 HD2 0.11 0.01 -0.03 -0.04 7.28 7.33 2cw2B1 PHE 107 HE2 0.14 -0.04 -0.10 -0.04 7.38 7.34 2cw2B1 PHE 107 HZ 0.30 -0.09 -0.27 -0.04 7.32 7.23 2cw2B1 GLY 108 H 0.10 0.34 -0.16 -0.55 8.43 8.16 2cw2B1 GLY 108 HA2 0.05 0.11 0.43 -0.51 4.01 4.10 2cw2B1 GLY 108 HA3 0.08 0.06 0.69 -0.51 4.01 4.33 2cw2B1 SER 109 H 0.15 0.38 -0.36 -0.55 8.46 8.09 2cw2B1 SER 109 HA 0.08 0.16 0.44 -0.75 4.49 4.42 2cw2B1 SER 109 HB2 0.05 -0.05 0.15 -0.04 3.95 4.06 2cw2B1 SER 109 HB3 0.05 0.22 -0.10 -0.04 3.93 4.06 2cw2B1 PHE 110 H 0.18 0.24 0.10 -0.55 8.34 8.30 2cw2B1 PHE 110 HA 0.05 0.11 0.45 -0.75 4.62 4.48 2cw2B1 PHE 110 HB2 -0.09 0.07 0.12 -0.04 3.15 3.21 2cw2B1 PHE 110 HB3 -0.06 -0.01 0.12 -0.04 3.06 3.07 2cw2B1 PHE 110 HD2 0.03 -0.03 0.00 -0.04 7.28 7.25 2cw2B1 PHE 110 HE2 0.31 0.02 -0.09 -0.04 7.38 7.58 2cw2B1 PHE 110 HZ 0.37 0.11 -0.02 -0.04 7.32 7.73 2cw2B1 GLU 111 H -0.02 0.11 -0.12 -0.55 8.60 8.03 2cw2B1 GLU 111 HA -0.46 0.11 0.45 -0.75 4.29 3.63 2cw2B1 GLU 111 HB2 -0.06 -0.02 0.05 -0.04 2.09 2.02 2cw2B1 GLU 111 HB3 -0.13 0.07 -0.01 -0.04 1.99 1.88 2cw2B1 GLU 111 HG2 -0.07 0.07 0.01 -0.04 2.34 2.31 2cw2B1 GLU 111 HG3 -0.16 0.03 0.01 -0.04 2.34 2.17 2cw2B1 LYS 112 H -0.01 0.07 -0.31 -0.55 8.42 7.61 2cw2B1 LYS 112 HA -0.03 0.06 0.47 -0.75 4.32 4.06 2cw2B1 LYS 112 HB2 0.12 0.04 0.14 -0.04 1.87 2.13 2cw2B1 LYS 112 HB3 0.12 0.09 0.08 -0.04 1.79 2.04 2cw2B1 LYS 112 HG2 0.03 -0.00 0.03 -0.04 1.46 1.47 2cw2B1 LYS 112 HG3 0.02 -0.14 0.00 -0.04 1.46 1.30 2cw2B1 LYS 112 HD2 0.06 -0.08 0.01 -0.04 1.69 1.64 2cw2B1 LYS 112 HD3 0.09 0.27 0.14 -0.04 1.68 2.14 2cw2B1 LYS 112 HE2 0.04 -0.00 0.01 -0.04 2.99 3.00 2cw2B1 LYS 112 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 2cw2B1 PHE 113 H 0.09 0.44 -0.16 -0.55 8.34 8.17 2cw2B1 PHE 113 HA -0.43 0.06 0.42 -0.75 4.62 3.91 2cw2B1 PHE 113 HB2 -0.40 0.04 0.05 -0.04 3.15 2.79 2cw2B1 PHE 113 HB3 -0.13 0.05 0.17 -0.04 3.06 3.10 2cw2B1 PHE 113 HD2 -0.69 0.03 -0.05 -0.04 7.28 6.52 2cw2B1 PHE 113 HE2 0.33 0.02 -0.11 -0.04 7.38 7.58 2cw2B1 PHE 113 HZ -0.25 -0.00 -0.12 -0.04 7.32 6.91 2cw2B1 LYS 114 H -0.49 0.65 -0.13 -0.55 8.42 7.89 2cw2B1 LYS 114 HA -1.05 0.00 0.35 -0.75 4.32 2.86 2cw2B1 LYS 114 HB2 -0.86 0.08 0.20 -0.04 1.87 1.24 2cw2B1 LYS 114 HB3 -0.92 -0.02 -0.05 -0.04 1.79 0.77 2cw2B1 LYS 114 HG2 -2.97 -0.01 0.03 -0.04 1.46 -1.54 2cw2B1 LYS 114 HG3 -1.93 0.02 0.01 -0.04 1.46 -0.48 2cw2B1 LYS 114 HD2 -1.03 0.02 -0.05 -0.04 1.69 0.59 2cw2B1 LYS 114 HD3 -1.12 -0.06 -0.07 -0.04 1.68 0.39 2cw2B1 LYS 114 HE2 -0.81 -0.00 -0.03 -0.04 2.99 2.10 2cw2B1 LYS 114 HE3 -1.43 0.02 -0.00 -0.04 2.99 1.54 2cw2B1 GLU 115 H -0.28 0.54 -0.19 -0.55 8.60 8.12 2cw2B1 GLU 115 HA -0.13 -0.00 0.44 -0.75 4.29 3.85 2cw2B1 GLU 115 HB2 -0.09 0.16 0.21 -0.04 2.09 2.32 2cw2B1 GLU 115 HB3 -0.05 -0.03 -0.03 -0.04 1.99 1.83 2cw2B1 GLU 115 HG2 -0.08 -0.05 0.03 -0.04 2.34 2.20 2cw2B1 GLU 115 HG3 -0.16 0.04 0.05 -0.04 2.34 2.23 2cw2B1 ASP 116 H -0.10 0.55 -0.10 -0.55 8.40 8.20 2cw2B1 ASP 116 HA 0.02 0.01 0.38 -0.75 4.63 4.29 2cw2B1 ASP 116 HB2 -0.04 0.13 0.22 -0.04 2.71 2.98 2cw2B1 ASP 116 HB3 0.12 -0.04 -0.07 -0.04 2.70 2.66 2cw2B1 PHE 117 H -0.15 0.70 -0.08 -0.55 8.34 8.26 2cw2B1 PHE 117 HA -0.03 0.01 0.33 -0.75 4.62 4.17 2cw2B1 PHE 117 HB2 -0.80 0.06 0.03 -0.04 3.15 2.40 2cw2B1 PHE 117 HB3 -0.01 0.06 0.03 -0.04 3.06 3.10 2cw2B1 PHE 117 HD2 0.13 0.02 -0.20 -0.04 7.28 7.19 2cw2B1 PHE 117 HE2 -0.12 -0.01 -0.39 -0.04 7.38 6.82 2cw2B1 PHE 117 HZ 0.02 0.00 -0.37 -0.04 7.32 6.93 2cw2B1 SER 118 H 0.15 0.58 -0.20 -0.55 8.46 8.45 2cw2B1 SER 118 HA 0.15 0.00 0.41 -0.75 4.49 4.30 2cw2B1 SER 118 HB2 0.05 0.12 0.15 -0.04 3.95 4.23 2cw2B1 SER 118 HB3 0.11 -0.09 -0.04 -0.04 3.93 3.87 2cw2B1 ALA 119 H 0.00 0.63 -0.11 -0.55 8.40 8.38 2cw2B1 ALA 119 HA -0.01 -0.02 0.42 -0.75 4.34 3.98 2cw2B1 ALA 119 HB3 -0.00 0.03 0.07 -0.04 1.41 1.47 2cw2B1 ALA 120 H -0.05 0.50 -0.27 -0.55 8.40 8.04 2cw2B1 ALA 120 HA -0.01 0.02 0.44 -0.75 4.34 4.04 2cw2B1 ALA 120 HB3 -0.10 0.02 0.01 -0.04 1.41 1.30 2cw2B1 ALA 121 H -0.18 0.47 -0.21 -0.55 8.40 7.93 2cw2B1 ALA 121 HA -0.17 0.01 0.30 -0.75 4.34 3.72 2cw2B1 ALA 121 HB3 -0.27 -0.00 0.03 -0.04 1.41 1.12 2cw2B1 VAL 122 H -0.06 0.73 -0.03 -0.55 8.24 8.32 2cw2B1 VAL 122 HA -0.06 0.01 0.44 -0.75 4.13 3.77 2cw2B1 VAL 122 HB -0.02 0.07 0.06 -0.04 2.12 2.18 2cw2B1 VAL 122 HG13 -0.02 -0.04 -0.09 -0.04 0.97 0.78 2cw2B1 VAL 122 HG23 -0.04 -0.00 -0.03 -0.04 0.95 0.83 2cw2B1 GLY 123 H -0.01 0.38 -0.44 -0.55 8.43 7.81 2cw2B1 GLY 123 HA2 0.01 -0.03 0.37 -0.51 4.01 3.85 2cw2B1 GLY 123 HA3 0.01 0.04 0.27 -0.51 4.01 3.81 2cw2B1 HIS 124 H 0.08 0.28 -0.44 -0.55 8.41 7.78 2cw2B1 HIS 124 HA 0.02 -0.06 0.16 -0.75 4.63 4.00 2cw2B1 HIS 124 HB2 -0.04 0.12 -0.02 -0.04 3.26 3.29 2cw2B1 HIS 124 HB3 -0.06 0.03 -0.06 -0.04 3.20 3.07 2cw2B1 HIS 124 HD2 -0.05 0.10 -0.80 -0.04 6.97 6.17 2cw2B1 HIS 124 HE1 0.19 -0.11 -0.23 -0.04 7.75 7.55 2cw2B1 PHE 125 H -0.22 0.06 0.17 -0.55 8.34 7.79 2cw2B1 PHE 125 HA -0.09 0.10 0.51 -0.75 4.62 4.39 2cw2B1 PHE 125 HB2 -0.13 0.09 0.11 -0.04 3.15 3.18 2cw2B1 PHE 125 HB3 -0.22 -0.05 0.16 -0.04 3.06 2.91 2cw2B1 PHE 125 HD2 -0.09 0.03 -0.02 -0.04 7.28 7.16 2cw2B1 PHE 125 HE2 -0.05 -0.02 -0.00 -0.04 7.38 7.27 2cw2B1 PHE 125 HZ -0.04 -0.02 0.00 -0.04 7.32 7.22 2cw2B1 GLY 126 H -0.60 0.11 0.20 -0.55 8.43 7.59 2cw2B1 GLY 126 HA2 -0.52 -0.04 0.35 -0.51 4.01 3.28 2cw2B1 GLY 126 HA3 -0.29 0.08 0.63 -0.51 4.01 3.92 2cw2B1 SER 127 H -0.50 0.07 0.20 -0.55 8.46 7.69 2cw2B1 SER 127 HA -0.76 0.12 0.61 -0.75 4.49 3.70 2cw2B1 SER 127 HB2 -1.29 -0.02 0.19 -0.04 3.95 2.79 2cw2B1 SER 127 HB3 -3.37 0.03 0.13 -0.04 3.93 0.68 2cw2B1 GLY 128 H -0.62 0.14 0.09 -0.55 8.43 7.49 2cw2B1 GLY 128 HA2 -0.00 0.21 0.38 -0.51 4.01 4.09 2cw2B1 GLY 128 HA3 -0.38 0.09 0.50 -0.51 4.01 3.71 2cw2B1 TRP 129 H -0.10 0.52 0.27 -0.55 7.97 8.12 2cw2B1 TRP 129 HA -0.33 0.19 1.00 -0.75 4.62 4.72 2cw2B1 TRP 129 HB2 -0.02 0.05 0.03 -0.04 3.23 3.25 2cw2B1 TRP 129 HB3 -0.86 0.02 -0.03 -0.04 3.23 2.32 2cw2B1 TRP 129 HD1 0.18 0.13 -0.27 -0.04 7.22 7.22 2cw2B1 TRP 129 HE1 -0.01 -0.01 -0.04 -0.04 10.20 10.10 2cw2B1 TRP 129 HE3 -0.71 0.06 -0.31 -0.04 7.59 6.60 2cw2B1 TRP 129 HZ2 -0.96 -0.01 -0.07 -0.04 7.44 6.36 2cw2B1 TRP 129 HZ3 -0.75 -0.01 -0.15 -0.04 7.13 6.18 2cw2B1 TRP 129 HH2 -1.23 -0.01 -0.20 -0.04 7.19 5.72 2cw2B1 VAL 130 H -0.26 0.51 0.34 -0.55 8.24 8.27 2cw2B1 VAL 130 HA -0.05 0.19 0.90 -0.75 4.13 4.42 2cw2B1 VAL 130 HB -0.59 -0.04 0.06 -0.04 2.12 1.51 2cw2B1 VAL 130 HG13 -0.56 0.02 -0.16 -0.04 0.97 0.22 2cw2B1 VAL 130 HG23 -0.24 -0.01 -0.34 -0.04 0.95 0.32 2cw2B1 TRP 131 H 0.33 0.75 0.31 -0.55 7.97 8.81 2cw2B1 TRP 131 HA 0.27 0.27 1.09 -0.75 4.62 5.49 2cw2B1 TRP 131 HB2 0.10 -0.04 0.01 -0.04 3.23 3.26 2cw2B1 TRP 131 HB3 0.08 0.04 -0.07 -0.04 3.23 3.24 2cw2B1 TRP 131 HD1 0.06 0.03 -0.29 -0.04 7.22 6.97 2cw2B1 TRP 131 HE1 -0.04 0.40 -0.02 -0.04 10.20 10.50 2cw2B1 TRP 131 HE3 -0.21 0.09 -0.01 -0.04 7.59 7.42 2cw2B1 TRP 131 HZ2 -0.65 0.11 -0.05 -0.04 7.44 6.81 2cw2B1 TRP 131 HZ3 -1.17 0.01 -0.13 -0.04 7.13 5.80 2cw2B1 TRP 131 HH2 -0.40 -0.01 -0.08 -0.04 7.19 6.66 2cw2B1 LEU 132 H 0.59 0.44 0.24 -0.55 8.37 9.10 2cw2B1 LEU 132 HA 0.51 0.26 0.93 -0.75 4.35 5.29 2cw2B1 LEU 132 HB2 0.53 0.00 0.04 -0.04 1.64 2.17 2cw2B1 LEU 132 HB3 0.38 -0.11 0.13 -0.04 1.64 2.00 2cw2B1 LEU 132 HG 0.27 0.07 -0.24 -0.04 1.64 1.70 2cw2B1 LEU 132 HD13 0.45 0.04 -0.10 -0.04 0.93 1.28 2cw2B1 LEU 132 HD23 0.06 -0.01 -0.12 -0.04 0.89 0.77 2cw2B1 ILE 133 H 0.29 0.64 0.31 -0.55 8.25 8.95 2cw2B1 ILE 133 HA 0.15 0.23 0.81 -0.75 4.18 4.61 2cw2B1 ILE 133 HB 0.17 0.02 -0.14 -0.04 1.89 1.91 2cw2B1 ILE 133 HG12 -0.05 -0.02 -0.26 -0.04 1.49 1.11 2cw2B1 ILE 133 HG13 -0.02 0.08 -0.44 -0.04 1.21 0.79 2cw2B1 ILE 133 HG23 0.08 -0.02 -0.37 -0.04 0.93 0.58 2cw2B1 ILE 133 HD13 -0.00 0.00 -0.37 -0.04 0.88 0.47 2cw2B1 ALA 134 H 0.08 0.71 0.25 -0.55 8.40 8.89 2cw2B1 ALA 134 HA 0.07 0.31 0.58 -0.75 4.34 4.55 2cw2B1 ALA 134 HB3 0.05 -0.02 -0.03 -0.04 1.41 1.37 2cw2B1 ASP 135 H 0.04 0.77 0.05 -0.55 8.40 8.71 2cw2B1 ASP 135 HA 0.01 0.16 0.83 -0.75 4.63 4.87 2cw2B1 ASP 135 HB2 0.03 -0.02 -0.15 -0.04 2.71 2.53 2cw2B1 ASP 135 HB3 0.03 0.06 0.06 -0.04 2.70 2.81 2cw2B1 ASP 136 H 0.00 0.25 0.06 -0.55 8.40 8.17 2cw2B1 ASP 136 HA 0.00 0.08 0.32 -0.75 4.63 4.28 2cw2B1 ASP 136 HB2 0.00 -0.02 -0.06 -0.04 2.71 2.59 2cw2B1 ASP 136 HB3 0.00 0.14 0.14 -0.04 2.70 2.94 2cw2B1 GLY 137 H 0.01 0.01 -0.48 -0.55 8.43 7.43 2cw2B1 GLY 137 HA2 0.02 -0.00 0.16 -0.51 4.01 3.67 2cw2B1 GLY 137 HA3 0.01 0.17 0.27 -0.51 4.01 3.95 2cw2B1 LYS 138 H 0.01 0.43 -0.55 -0.55 8.42 7.76 2cw2B1 LYS 138 HA -0.00 0.10 0.68 -0.75 4.32 4.35 2cw2B1 LYS 138 HB2 -0.00 0.04 0.01 -0.04 1.87 1.88 2cw2B1 LYS 138 HB3 0.01 0.06 0.08 -0.04 1.79 1.90 2cw2B1 LYS 138 HG2 -0.02 -0.05 -0.06 -0.04 1.46 1.30 2cw2B1 LYS 138 HG3 -0.02 0.21 -0.22 -0.04 1.46 1.38 2cw2B1 LYS 138 HD2 -0.04 -0.04 0.08 -0.04 1.69 1.65 2cw2B1 LYS 138 HD3 -0.03 -0.02 0.00 -0.04 1.68 1.60 2cw2B1 LYS 138 HE2 -0.06 -0.04 0.02 -0.04 2.99 2.87 2cw2B1 LYS 138 HE3 -0.12 0.10 0.08 -0.04 2.99 3.00 2cw2B1 LEU 139 H 0.00 0.13 0.15 -0.55 8.37 8.11 2cw2B1 LEU 139 HA 0.13 0.29 0.70 -0.75 4.35 4.71 2cw2B1 LEU 139 HB2 0.05 -0.01 0.10 -0.04 1.64 1.74 2cw2B1 LEU 139 HB3 0.35 -0.02 -0.03 -0.04 1.64 1.89 2cw2B1 LEU 139 HG 0.06 0.03 -0.02 -0.04 1.64 1.67 2cw2B1 LEU 139 HD13 0.12 -0.02 -0.22 -0.04 0.93 0.78 2cw2B1 LEU 139 HD23 0.09 -0.01 -0.15 -0.04 0.89 0.78 2cw2B1 LYS 140 H 0.21 0.52 0.33 -0.55 8.42 8.92 2cw2B1 LYS 140 HA 0.22 0.14 0.53 -0.75 4.32 4.46 2cw2B1 LYS 140 HB2 0.13 -0.06 -0.10 -0.04 1.87 1.79 2cw2B1 LYS 140 HB3 0.14 0.03 -0.03 -0.04 1.79 1.89 2cw2B1 LYS 140 HG2 0.05 0.07 -0.04 -0.04 1.46 1.49 2cw2B1 LYS 140 HG3 0.06 0.01 -0.81 -0.04 1.46 0.67 2cw2B1 LYS 140 HD2 0.05 -0.05 -0.14 -0.04 1.69 1.51 2cw2B1 LYS 140 HD3 0.05 -0.02 -0.09 -0.04 1.68 1.58 2cw2B1 LYS 140 HE2 0.02 0.00 -0.05 -0.04 2.99 2.91 2cw2B1 LYS 140 HE3 0.01 0.03 -0.10 -0.04 2.99 2.90 2cw2B1 ILE 141 H 0.36 0.19 0.11 -0.55 8.25 8.36 2cw2B1 ILE 141 HA 0.41 0.30 1.06 -0.75 4.18 5.20 2cw2B1 ILE 141 HB 0.31 -0.02 0.10 -0.04 1.89 2.25 2cw2B1 ILE 141 HG12 0.71 0.02 -0.07 -0.04 1.49 2.11 2cw2B1 ILE 141 HG13 0.70 -0.07 -0.15 -0.04 1.21 1.65 2cw2B1 ILE 141 HG23 0.14 0.01 -0.19 -0.04 0.93 0.85 2cw2B1 ILE 141 HD13 0.23 0.00 -0.14 -0.04 0.88 0.93 2cw2B1 VAL 142 H 0.30 0.60 0.27 -0.55 8.24 8.86 2cw2B1 VAL 142 HA 0.15 0.20 0.97 -0.75 4.13 4.69 2cw2B1 VAL 142 HB 0.12 0.04 -0.05 -0.04 2.12 2.19 2cw2B1 VAL 142 HG13 0.11 -0.00 -0.32 -0.04 0.97 0.72 2cw2B1 VAL 142 HG23 0.15 -0.01 -0.18 -0.04 0.95 0.87 2cw2B1 GLN 143 H 0.15 0.17 0.14 -0.55 8.47 8.39 2cw2B1 GLN 143 HA 0.17 0.22 0.95 -0.75 4.36 4.94 2cw2B1 GLN 143 HB2 0.19 -0.04 0.07 -0.04 2.15 2.33 2cw2B1 GLN 143 HB3 0.22 0.06 -0.02 -0.04 2.02 2.24 2cw2B1 GLN 143 HG2 0.06 0.03 -0.17 -0.04 2.40 2.28 2cw2B1 GLN 143 HG3 0.11 -0.05 -0.09 -0.04 2.39 2.33 2cw2B1 GLN 143 HE21 0.06 0.03 -0.04 -0.04 6.97 6.97 2cw2B1 GLN 143 HE22 0.07 -0.02 -0.06 -0.04 7.69 7.64 2cw2B1 GLY 144 H 0.26 0.75 0.20 -0.55 8.43 9.10 2cw2B1 GLY 144 HA2 0.28 0.10 0.85 -0.51 4.01 4.73 2cw2B1 GLY 144 HA3 0.49 0.23 0.18 -0.51 4.01 4.41 2cw2B1 HIS 145 H 0.35 0.16 0.06 -0.55 8.41 8.43 2cw2B1 HIS 145 HA 0.29 0.16 0.51 -0.75 4.63 4.84 2cw2B1 HIS 145 HB2 0.23 0.02 0.07 -0.04 3.26 3.55 2cw2B1 HIS 145 HB3 0.15 -0.06 0.06 -0.04 3.20 3.32 2cw2B1 HIS 145 HD2 0.04 -0.05 -0.03 -0.04 6.97 6.89 2cw2B1 HIS 145 HE1 -0.18 0.12 0.19 -0.04 7.75 7.84 2cw2B1 ASP 146 H -0.37 0.83 0.29 -0.55 8.40 8.61 2cw2B1 ASP 146 HA -0.16 -0.04 0.23 -0.75 4.63 3.91 2cw2B1 ASP 146 HB2 0.11 0.11 0.12 -0.04 2.71 3.00 2cw2B1 ASP 146 HB3 0.19 -0.02 0.13 -0.04 2.70 2.96 2cw2B1 ALA 147 H 0.32 0.12 0.16 -0.55 8.40 8.45 2cw2B1 ALA 147 HA 0.48 0.22 0.77 -0.75 4.34 5.06 2cw2B1 ALA 147 HB3 0.04 -0.02 0.05 -0.04 1.41 1.43 2cw2B1 GLY 148 H 0.35 0.49 -0.48 -0.55 8.43 8.24 2cw2B1 GLY 148 HA2 0.28 -0.02 0.20 -0.51 4.01 3.97 2cw2B1 GLY 148 HA3 0.27 -0.08 0.17 -0.51 4.01 3.86 2cw2B1 ASN 149 H 0.07 0.20 0.11 -0.55 8.53 8.35 2cw2B1 ASN 149 HA -0.70 0.20 0.78 -0.75 4.76 4.29 2cw2B1 ASN 149 HB2 -0.20 0.21 -0.14 -0.04 2.88 2.70 2cw2B1 ASN 149 HB3 -0.21 -0.03 0.10 -0.04 2.79 2.61 2cw2B1 ASN 149 HD21 -0.88 -0.01 -0.07 -0.04 7.03 6.04 2cw2B1 ASN 149 HD22 -0.25 0.08 -0.04 -0.04 7.74 7.49 2cw2B1 PRO 150 HA -0.25 0.07 0.27 -0.51 4.44 4.01 2cw2B1 PRO 150 HB2 -0.28 0.03 -0.20 -0.04 2.28 1.79 2cw2B1 PRO 150 HB3 -0.29 0.05 -0.08 -0.04 2.02 1.65 2cw2B1 PRO 150 HG2 -0.85 0.08 -0.15 -0.04 2.03 1.07 2cw2B1 PRO 150 HG3 -0.77 0.06 -0.15 -0.04 2.03 1.12 2cw2B1 PRO 150 HD2 -2.51 0.14 0.13 -0.04 3.68 1.40 2cw2B1 PRO 150 HD3 -1.70 0.19 -0.03 -0.04 3.65 2.07 2cw2B1 ILE 151 H -0.52 0.10 -0.39 -0.55 8.25 6.89 2cw2B1 ILE 151 HA -0.21 0.25 0.57 -0.75 4.18 4.04 2cw2B1 ILE 151 HB -0.39 -0.03 -0.03 -0.04 1.89 1.40 2cw2B1 ILE 151 HG12 -0.23 0.13 0.07 -0.04 1.49 1.42 2cw2B1 ILE 151 HG13 -0.47 -0.06 0.02 -0.04 1.21 0.65 2cw2B1 ILE 151 HG23 -0.17 0.00 -0.09 -0.04 0.93 0.63 2cw2B1 ILE 151 HD13 -0.60 -0.01 -0.01 -0.04 0.88 0.22 2cw2B1 ARG 152 H -0.17 0.43 -0.22 -0.55 8.46 7.95 2cw2B1 ARG 152 HA -0.06 0.11 0.34 -0.75 4.34 3.97 2cw2B1 ARG 152 HB2 0.00 0.02 0.12 -0.04 1.90 2.01 2cw2B1 ARG 152 HB3 -0.07 -0.08 0.02 -0.04 1.80 1.62 2cw2B1 ARG 152 HG2 -0.09 -0.07 0.01 -0.04 1.67 1.48 2cw2B1 ARG 152 HG3 -0.06 0.21 0.19 -0.04 1.67 1.96 2cw2B1 ARG 152 HD2 -0.24 0.06 0.05 -0.04 3.22 3.05 2cw2B1 ARG 152 HD3 -0.19 -0.14 0.00 -0.04 3.22 2.85 2cw2B1 GLU 153 H -0.12 0.20 -0.38 -0.55 8.60 7.76 2cw2B1 GLU 153 HA -0.05 0.19 0.77 -0.75 4.29 4.44 2cw2B1 GLU 153 HB2 -0.08 0.02 0.06 -0.04 2.09 2.05 2cw2B1 GLU 153 HB3 -0.04 -0.01 0.14 -0.04 1.99 2.04 2cw2B1 GLU 153 HG2 -0.03 -0.03 -0.02 -0.04 2.34 2.21 2cw2B1 GLU 153 HG3 -0.04 0.05 -0.04 -0.04 2.34 2.27 2cw2B1 SER 154 H -0.08 0.53 -0.52 -0.55 8.46 7.84 2cw2B1 SER 154 HA -0.07 0.07 0.32 -0.75 4.49 4.06 2cw2B1 SER 154 HB2 -0.03 0.09 -0.05 -0.04 3.95 3.92 2cw2B1 SER 154 HB3 -0.03 -0.07 0.18 -0.04 3.93 3.97 2cw2B1 LYS 155 H -0.11 0.38 -0.26 -0.55 8.42 7.87 2cw2B1 LYS 155 HA -0.04 0.16 0.83 -0.75 4.32 4.51 2cw2B1 LYS 155 HB2 -0.12 -0.06 -0.12 -0.04 1.87 1.53 2cw2B1 LYS 155 HB3 -0.04 -0.02 -0.07 -0.04 1.79 1.62 2cw2B1 LYS 155 HG2 -0.02 -0.03 -0.05 -0.04 1.46 1.32 2cw2B1 LYS 155 HG3 -0.05 0.22 -0.26 -0.04 1.46 1.32 2cw2B1 LYS 155 HD2 -0.05 -0.08 -0.10 -0.04 1.69 1.42 2cw2B1 LYS 155 HD3 -0.01 -0.04 -0.13 -0.04 1.68 1.47 2cw2B1 LYS 155 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.89 2cw2B1 LYS 155 HE3 -0.03 0.04 -0.03 -0.04 2.99 2.93 2cw2B1 THR 156 H -0.01 0.53 0.21 -0.55 8.28 8.46 2cw2B1 THR 156 HA -0.04 0.21 0.77 -0.75 4.39 4.58 2cw2B1 THR 156 HB 0.03 -0.12 0.18 -0.04 4.32 4.37 2cw2B1 THR 156 HG23 0.05 0.03 -0.13 -0.04 1.22 1.13 2cw2B1 PRO 157 HA 0.09 0.09 0.59 -0.51 4.44 4.70 2cw2B1 PRO 157 HB2 -0.33 0.05 -0.10 -0.04 2.28 1.86 2cw2B1 PRO 157 HB3 -0.44 -0.01 0.01 -0.04 2.02 1.54 2cw2B1 PRO 157 HG2 0.06 0.05 0.04 -0.04 2.03 2.14 2cw2B1 PRO 157 HG3 -0.44 -0.06 0.01 -0.04 2.03 1.50 2cw2B1 PRO 157 HD2 0.01 0.10 0.20 -0.04 3.68 3.95 2cw2B1 PRO 157 HD3 -0.18 0.34 0.18 -0.04 3.65 3.95 2cw2B1 LEU 158 H 0.33 0.65 0.43 -0.55 8.37 9.24 2cw2B1 LEU 158 HA 0.25 0.17 0.87 -0.75 4.35 4.89 2cw2B1 LEU 158 HB2 0.25 0.00 -0.10 -0.04 1.64 1.74 2cw2B1 LEU 158 HB3 0.17 -0.06 -0.06 -0.04 1.64 1.65 2cw2B1 LEU 158 HG 0.15 0.06 -0.31 -0.04 1.64 1.50 2cw2B1 LEU 158 HD13 0.12 -0.02 -0.29 -0.04 0.93 0.69 2cw2B1 LEU 158 HD23 0.09 0.03 -0.31 -0.04 0.89 0.66 2cw2B1 MET 159 H 0.49 0.36 0.37 -0.55 8.47 9.14 2cw2B1 MET 159 HA 0.53 0.19 0.74 -0.75 4.52 5.22 2cw2B1 MET 159 HB2 0.27 0.02 -0.22 -0.04 2.15 2.18 2cw2B1 MET 159 HB3 0.33 -0.13 0.04 -0.04 2.03 2.23 2cw2B1 MET 159 HG2 0.15 0.02 -0.11 -0.04 2.63 2.65 2cw2B1 MET 159 HG3 0.16 0.08 0.11 -0.04 2.56 2.87 2cw2B1 MET 159 HE3 0.36 -0.02 -0.10 -0.04 2.10 2.30 2cw2B1 ASN 160 H 0.49 0.30 0.19 -0.55 8.53 8.96 2cw2B1 ASN 160 HA 0.21 0.19 0.35 -0.75 4.76 4.76 2cw2B1 ASN 160 HB2 -0.93 0.06 0.18 -0.04 2.88 2.14 2cw2B1 ASN 160 HB3 -0.74 0.01 0.05 -0.04 2.79 2.07 2cw2B1 ASN 160 HD21 -0.43 0.20 0.01 -0.04 7.03 6.77 2cw2B1 ASN 160 HD22 -1.99 -0.02 -0.06 -0.04 7.74 5.63 2cw2B1 ILE 161 H -0.11 0.55 0.33 -0.55 8.25 8.48 2cw2B1 ILE 161 HA 0.06 0.14 0.52 -0.75 4.18 4.15 2cw2B1 ILE 161 HB -0.85 0.05 -0.02 -0.04 1.89 1.03 2cw2B1 ILE 161 HG12 -0.30 0.12 -0.27 -0.04 1.49 1.00 2cw2B1 ILE 161 HG13 -0.39 0.00 0.07 -0.04 1.21 0.85 2cw2B1 ILE 161 HG23 -0.39 -0.00 -0.03 -0.04 0.93 0.46 2cw2B1 ILE 161 HD13 -0.94 -0.01 -0.08 -0.04 0.88 -0.19 2cw2B1 ASP 162 H -0.99 0.19 0.11 -0.55 8.40 7.17 2cw2B1 ASP 162 HA -1.58 0.12 0.75 -0.75 4.63 3.18 2cw2B1 ASP 162 HB2 -1.76 0.03 0.08 -0.04 2.71 1.03 2cw2B1 ASP 162 HB3 -0.93 0.02 0.17 -0.04 2.70 1.91 2cw2B1 VAL 163 H -0.61 0.70 0.41 -0.55 8.24 8.20 2cw2B1 VAL 163 HA -0.03 0.20 0.88 -0.75 4.13 4.42 2cw2B1 VAL 163 HB -0.05 0.05 0.12 -0.04 2.12 2.20 2cw2B1 VAL 163 HG13 -0.14 -0.00 -0.25 -0.04 0.97 0.53 2cw2B1 VAL 163 HG23 -0.24 0.01 -0.26 -0.04 0.95 0.42 2cw2B1 TRP 164 H -0.25 0.14 0.17 -0.55 7.97 7.49 2cw2B1 TRP 164 HA -0.41 0.04 0.72 -0.75 4.62 4.22 2cw2B1 TRP 164 HB2 -1.04 0.02 0.08 -0.04 3.23 2.25 2cw2B1 TRP 164 HB3 -1.00 -0.11 0.04 -0.04 3.23 2.11 2cw2B1 TRP 164 HD1 -1.05 0.18 0.19 -0.04 7.22 6.50 2cw2B1 TRP 164 HE1 -0.06 0.60 -0.01 -0.04 10.20 10.69 2cw2B1 TRP 164 HE3 -0.06 -0.09 0.03 -0.04 7.59 7.44 2cw2B1 TRP 164 HZ2 0.10 -0.03 -0.23 -0.04 7.44 7.24 2cw2B1 TRP 164 HZ3 0.13 0.01 -0.00 -0.04 7.13 7.22 2cw2B1 TRP 164 HH2 0.14 0.01 -0.04 -0.04 7.19 7.26 2cw2B1 GLU 165 H -0.32 0.14 0.16 -0.55 8.60 8.04 2cw2B1 GLU 165 HA -1.08 0.20 0.31 -0.75 4.29 2.96 2cw2B1 GLU 165 HB2 -0.33 -0.03 0.11 -0.04 2.09 1.79 2cw2B1 GLU 165 HB3 -0.46 -0.01 0.04 -0.04 1.99 1.52 2cw2B1 GLU 165 HG2 -0.11 0.09 0.04 -0.04 2.34 2.32 2cw2B1 GLU 165 HG3 -0.23 0.03 0.09 -0.04 2.34 2.19 2cw2B1 HIS 166 H -0.34 0.09 -0.23 -0.55 8.41 7.39 2cw2B1 HIS 166 HA -0.23 0.02 0.36 -0.75 4.63 4.04 2cw2B1 HIS 166 HB2 -0.38 0.02 0.04 -0.04 3.26 2.90 2cw2B1 HIS 166 HB3 -0.21 -0.00 0.05 -0.04 3.20 3.00 2cw2B1 HIS 166 HD2 -1.35 0.05 -0.48 -0.04 6.97 5.14 2cw2B1 HIS 166 HE1 -0.76 0.05 -0.03 -0.04 7.75 6.96 2cw2B1 ALA 167 H -0.61 0.45 -0.58 -0.55 8.40 7.12 2cw2B1 ALA 167 HA -0.24 0.04 0.36 -0.75 4.34 3.75 2cw2B1 ALA 167 HB3 -0.21 0.04 -0.00 -0.04 1.41 1.19 2cw2B1 TYR 168 H -0.59 0.31 -0.21 -0.55 8.29 7.25 2cw2B1 TYR 168 HA -0.04 0.19 0.98 -0.75 4.56 4.94 2cw2B1 TYR 168 HB2 -0.17 -0.06 0.00 -0.04 3.06 2.79 2cw2B1 TYR 168 HB3 -1.72 0.09 -0.18 -0.04 2.98 1.13 2cw2B1 TYR 168 HD2 -0.41 0.01 -0.29 -0.04 7.15 6.42 2cw2B1 TYR 168 HE2 -0.06 0.14 -0.15 -0.04 6.85 6.73 2cw2B1 TYR 169 H -0.25 0.50 0.14 -0.55 8.29 8.13 2cw2B1 TYR 169 HA 0.01 0.18 0.28 -0.75 4.56 4.28 2cw2B1 TYR 169 HB2 -0.35 0.21 0.05 -0.04 3.06 2.92 2cw2B1 TYR 169 HB3 -0.14 -0.02 -0.05 -0.04 2.98 2.73 2cw2B1 TYR 169 HD2 -0.13 0.05 -0.09 -0.04 7.15 6.94 2cw2B1 TYR 169 HE2 0.00 0.03 -0.13 -0.04 6.85 6.71 2cw2B1 ILE 170 H 0.05 0.16 -0.24 -0.55 8.25 7.67 2cw2B1 ILE 170 HA 0.01 0.09 0.39 -0.75 4.18 3.92 2cw2B1 ILE 170 HB 0.06 -0.02 0.01 -0.04 1.89 1.90 2cw2B1 ILE 170 HG12 -0.06 0.03 -0.02 -0.04 1.49 1.41 2cw2B1 ILE 170 HG13 -0.00 -0.03 -0.01 -0.04 1.21 1.13 2cw2B1 ILE 170 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.77 2cw2B1 ILE 170 HD13 0.00 -0.00 -0.09 -0.04 0.88 0.75 2cw2B1 ASP 171 H 0.05 0.18 -0.27 -0.55 8.40 7.81 2cw2B1 ASP 171 HA -0.15 0.13 0.61 -0.75 4.63 4.46 2cw2B1 ASP 171 HB2 0.04 0.11 0.11 -0.04 2.71 2.93 2cw2B1 ASP 171 HB3 -0.46 0.11 0.05 -0.04 2.70 2.36 2cw2B1 TYR 172 H 0.10 0.44 0.05 -0.55 8.29 8.33 2cw2B1 TYR 172 HA 0.00 0.22 0.96 -0.75 4.56 4.99 2cw2B1 TYR 172 HB2 0.13 0.07 -0.13 -0.04 3.06 3.09 2cw2B1 TYR 172 HB3 0.03 -0.04 0.04 -0.04 2.98 2.97 2cw2B1 TYR 172 HD2 0.12 -0.02 -0.01 -0.04 7.15 7.20 2cw2B1 TYR 172 HE2 0.19 0.05 -0.01 -0.04 6.85 7.04 2cw2B1 ARG 173 H -0.18 0.33 -0.00 -0.55 8.46 8.05 2cw2B1 ARG 173 HA -1.41 0.09 0.39 -0.75 4.34 2.66 2cw2B1 ARG 173 HB2 -0.17 0.07 -0.07 -0.04 1.90 1.69 2cw2B1 ARG 173 HB3 -0.37 -0.08 0.21 -0.04 1.80 1.51 2cw2B1 ARG 173 HG2 -0.20 0.08 -0.10 -0.04 1.67 1.41 2cw2B1 ARG 173 HG3 -0.13 -0.01 -0.05 -0.04 1.67 1.44 2cw2B1 ARG 173 HD2 -0.14 -0.06 0.03 -0.04 3.22 3.01 2cw2B1 ARG 173 HD3 -0.37 0.08 0.06 -0.04 3.22 2.95 2cw2B1 ASN 174 H -0.14 0.13 0.21 -0.55 8.53 8.18 2cw2B1 ASN 174 HA 0.27 0.09 0.38 -0.75 4.76 4.75 2cw2B1 ASN 174 HB2 0.10 0.01 0.16 -0.04 2.88 3.11 2cw2B1 ASN 174 HB3 0.13 -0.01 0.13 -0.04 2.79 3.00 2cw2B1 ASN 174 HD21 0.02 0.01 -0.05 -0.04 7.03 6.97 2cw2B1 ASN 174 HD22 0.04 -0.01 -0.07 -0.04 7.74 7.66 2cw2B1 ALA 175 H 0.04 0.60 -0.35 -0.55 8.40 8.14 2cw2B1 ALA 175 HA 0.00 0.06 0.49 -0.75 4.34 4.13 2cw2B1 ALA 175 HB3 0.07 0.02 0.17 -0.04 1.41 1.62 2cw2B1 ARG 176 H -0.10 0.52 0.21 -0.55 8.46 8.54 2cw2B1 ARG 176 HA -0.78 0.06 0.20 -0.75 4.34 3.06 2cw2B1 ARG 176 HB2 -0.39 0.06 0.08 -0.04 1.90 1.62 2cw2B1 ARG 176 HB3 -0.18 0.04 0.10 -0.04 1.80 1.71 2cw2B1 ARG 176 HG2 -0.27 -0.14 -0.04 -0.04 1.67 1.18 2cw2B1 ARG 176 HG3 -0.98 -0.02 0.01 -0.04 1.67 0.64 2cw2B1 ARG 176 HD2 -0.10 0.03 0.02 -0.04 3.22 3.12 2cw2B1 ARG 176 HD3 -0.10 0.05 -0.04 -0.04 3.22 3.08 2cw2B1 ALA 177 H -0.09 0.11 -0.20 -0.55 8.40 7.67 2cw2B1 ALA 177 HA -0.09 0.12 0.34 -0.75 4.34 3.96 2cw2B1 ALA 177 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2cw2B1 GLN 178 H -0.08 0.19 -0.29 -0.55 8.47 7.75 2cw2B1 GLN 178 HA -0.03 0.05 0.47 -0.75 4.36 4.10 2cw2B1 GLN 178 HB2 0.04 0.17 0.09 -0.04 2.15 2.42 2cw2B1 GLN 178 HB3 0.14 0.02 0.03 -0.04 2.02 2.17 2cw2B1 GLN 178 HG2 0.05 -0.01 0.01 -0.04 2.40 2.41 2cw2B1 GLN 178 HG3 0.04 -0.08 0.04 -0.04 2.39 2.35 2cw2B1 GLN 178 HE21 0.07 0.01 0.02 -0.04 6.97 7.03 2cw2B1 GLN 178 HE22 0.05 -0.04 0.02 -0.04 7.69 7.68 2cw2B1 TYR 179 H -0.35 0.31 -0.21 -0.55 8.29 7.49 2cw2B1 TYR 179 HA -1.06 0.08 0.47 -0.75 4.56 3.30 2cw2B1 TYR 179 HB2 -0.67 -0.03 0.04 -0.04 3.06 2.37 2cw2B1 TYR 179 HB3 -0.60 0.12 0.15 -0.04 2.98 2.61 2cw2B1 TYR 179 HD2 -0.20 0.03 -0.03 -0.04 7.15 6.92 2cw2B1 TYR 179 HE2 0.06 0.07 -0.04 -0.04 6.85 6.90 2cw2B1 VAL 180 H -0.22 0.57 -0.09 -0.55 8.24 7.95 2cw2B1 VAL 180 HA -0.53 0.03 0.41 -0.75 4.13 3.29 2cw2B1 VAL 180 HB -0.09 0.05 0.11 -0.04 2.12 2.15 2cw2B1 VAL 180 HG13 0.00 -0.00 -0.06 -0.04 0.97 0.87 2cw2B1 VAL 180 HG23 -0.20 0.04 -0.09 -0.04 0.95 0.66 2cw2B1 LYS 181 H -0.06 0.49 -0.22 -0.55 8.42 8.08 2cw2B1 LYS 181 HA 0.35 0.03 0.44 -0.75 4.32 4.38 2cw2B1 LYS 181 HB2 0.11 -0.06 0.07 -0.04 1.87 1.95 2cw2B1 LYS 181 HB3 0.08 -0.01 0.10 -0.04 1.79 1.91 2cw2B1 LYS 181 HG2 0.01 -0.01 0.15 -0.04 1.46 1.57 2cw2B1 LYS 181 HG3 0.02 0.28 0.17 -0.04 1.46 1.88 2cw2B1 LYS 181 HD2 0.07 -0.03 -0.05 -0.04 1.69 1.64 2cw2B1 LYS 181 HD3 0.05 -0.05 -0.01 -0.04 1.68 1.63 2cw2B1 LYS 181 HE2 0.08 -0.04 0.06 -0.04 2.99 3.05 2cw2B1 LYS 181 HE3 0.11 0.03 -0.01 -0.04 2.99 3.08 2cw2B1 ASN 182 H -0.08 0.48 -0.25 -0.55 8.53 8.13 2cw2B1 ASN 182 HA -0.02 0.01 0.45 -0.75 4.76 4.45 2cw2B1 ASN 182 HB2 0.01 0.16 0.18 -0.04 2.88 3.19 2cw2B1 ASN 182 HB3 0.12 -0.04 0.02 -0.04 2.79 2.84 2cw2B1 ASN 182 HD21 0.28 -0.09 -0.00 -0.04 7.03 7.18 2cw2B1 ASN 182 HD22 0.14 0.33 0.06 -0.04 7.74 8.22 2cw2B1 TYR 183 H -0.18 0.43 -0.29 -0.55 8.29 7.70 2cw2B1 TYR 183 HA -0.29 0.02 0.45 -0.75 4.56 3.99 2cw2B1 TYR 183 HB2 -0.60 0.01 0.09 -0.04 3.06 2.52 2cw2B1 TYR 183 HB3 -0.65 0.24 0.18 -0.04 2.98 2.71 2cw2B1 TYR 183 HD2 -0.96 0.02 -0.06 -0.04 7.15 6.10 2cw2B1 TYR 183 HE2 -0.65 0.03 -0.02 -0.04 6.85 6.17 2cw2B1 TRP 184 H -0.11 0.39 -0.33 -0.55 7.97 7.36 2cw2B1 TRP 184 HA -0.21 0.01 0.46 -0.75 4.62 4.13 2cw2B1 TRP 184 HB2 -0.01 0.18 0.11 -0.04 3.23 3.47 2cw2B1 TRP 184 HB3 0.09 -0.07 0.08 -0.04 3.23 3.30 2cw2B1 TRP 184 HD1 0.01 0.08 0.13 -0.04 7.22 7.40 2cw2B1 TRP 184 HE1 0.03 -0.04 -0.06 -0.04 10.20 10.09 2cw2B1 TRP 184 HE3 0.27 0.02 0.04 -0.04 7.59 7.88 2cw2B1 TRP 184 HZ2 0.10 -0.02 -0.06 -0.04 7.44 7.43 2cw2B1 TRP 184 HZ3 0.51 -0.02 -0.06 -0.04 7.13 7.52 2cw2B1 TRP 184 HH2 -0.58 -0.03 -0.11 -0.04 7.19 6.43 2cw2B1 ASN 185 H -0.13 0.42 -0.37 -0.55 8.53 7.90 2cw2B1 ASN 185 HA -0.03 -0.04 0.65 -0.75 4.76 4.58 2cw2B1 ASN 185 HB2 -0.86 0.21 0.12 -0.04 2.88 2.30 2cw2B1 ASN 185 HB3 -0.37 -0.03 0.15 -0.04 2.79 2.50 2cw2B1 ASN 185 HD21 0.01 -0.05 0.02 -0.04 7.03 6.97 2cw2B1 ASN 185 HD22 -0.41 0.04 0.11 -0.04 7.74 7.44 2cw2B1 LEU 186 H -0.34 0.45 -0.36 -0.55 8.37 7.56 2cw2B1 LEU 186 HA -0.18 0.25 0.86 -0.75 4.35 4.52 2cw2B1 LEU 186 HB2 -0.33 0.15 0.12 -0.04 1.64 1.53 2cw2B1 LEU 186 HB3 -0.23 -0.13 0.10 -0.04 1.64 1.34 2cw2B1 LEU 186 HG -0.18 0.05 -0.17 -0.04 1.64 1.30 2cw2B1 LEU 186 HD13 0.03 -0.04 -0.11 -0.04 0.93 0.77 2cw2B1 LEU 186 HD23 0.02 0.03 -0.05 -0.04 0.89 0.86 2cw2B1 VAL 187 H -0.49 0.16 0.04 -0.55 8.24 7.40 2cw2B1 VAL 187 HA -0.63 0.29 0.39 -0.75 4.13 3.44 2cw2B1 VAL 187 HB -0.96 -0.00 0.14 -0.04 2.12 1.26 2cw2B1 VAL 187 HG13 -1.36 -0.03 -0.16 -0.04 0.97 -0.62 2cw2B1 VAL 187 HG23 -1.05 0.04 0.07 -0.04 0.95 -0.04 2cw2B1 ASN 188 H -0.34 0.71 0.18 -0.55 8.53 8.53 2cw2B1 ASN 188 HA -0.14 0.09 0.65 -0.75 4.76 4.60 2cw2B1 ASN 188 HB2 -0.13 0.12 -0.45 -0.04 2.88 2.37 2cw2B1 ASN 188 HB3 -0.06 0.06 0.12 -0.04 2.79 2.87 2cw2B1 ASN 188 HD21 0.03 -0.10 0.04 -0.04 7.03 6.96 2cw2B1 ASN 188 HD22 -0.06 0.45 0.08 -0.04 7.74 8.17 2cw2B1 TRP 189 H -0.04 0.40 0.13 -0.55 7.97 7.92 2cw2B1 TRP 189 HA 0.01 0.06 0.34 -0.75 4.62 4.28 2cw2B1 TRP 189 HB2 -0.03 0.09 0.08 -0.04 3.23 3.33 2cw2B1 TRP 189 HB3 -0.04 -0.11 0.07 -0.04 3.23 3.11 2cw2B1 TRP 189 HD1 -0.05 0.18 -0.14 -0.04 7.22 7.17 2cw2B1 TRP 189 HE1 -0.05 0.51 -0.44 -0.04 10.20 10.18 2cw2B1 TRP 189 HE3 -0.01 -0.09 -0.01 -0.04 7.59 7.44 2cw2B1 TRP 189 HZ2 0.24 0.08 -0.01 -0.04 7.44 7.71 2cw2B1 TRP 189 HZ3 0.05 -0.02 -0.08 -0.04 7.13 7.04 2cw2B1 TRP 189 HH2 0.53 -0.02 -0.06 -0.04 7.19 7.61 2cw2B1 ASP 190 H 0.15 0.18 -0.21 -0.55 8.40 7.98 2cw2B1 ASP 190 HA 0.11 0.03 0.49 -0.75 4.63 4.50 2cw2B1 ASP 190 HB2 0.09 0.04 0.07 -0.04 2.71 2.87 2cw2B1 ASP 190 HB3 0.08 0.05 -0.04 -0.04 2.70 2.75 2cw2B1 PHE 191 H 0.19 0.22 -0.20 -0.55 8.34 7.99 2cw2B1 PHE 191 HA -0.02 0.03 0.43 -0.75 4.62 4.30 2cw2B1 PHE 191 HB2 -0.07 0.06 0.14 -0.04 3.15 3.23 2cw2B1 PHE 191 HB3 -0.10 0.18 0.21 -0.04 3.06 3.31 2cw2B1 PHE 191 HD2 -0.15 -0.04 -0.02 -0.04 7.28 7.03 2cw2B1 PHE 191 HE2 -0.62 -0.05 -0.08 -0.04 7.38 6.59 2cw2B1 PHE 191 HZ -1.46 -0.06 -0.07 -0.04 7.32 5.68 2cw2B1 VAL 192 H 0.12 0.37 -0.08 -0.55 8.24 8.11 2cw2B1 VAL 192 HA -0.18 0.26 0.47 -0.75 4.13 3.92 2cw2B1 VAL 192 HB 0.37 -0.02 0.13 -0.04 2.12 2.56 2cw2B1 VAL 192 HG13 0.24 -0.02 -0.13 -0.04 0.97 1.02 2cw2B1 VAL 192 HG23 0.08 0.10 0.05 -0.04 0.95 1.13 2cw2B1 ASN 193 H 0.11 0.73 -0.09 -0.55 8.53 8.73 2cw2B1 ASN 193 HA 0.03 -0.08 0.55 -0.75 4.76 4.51 2cw2B1 ASN 193 HB2 0.07 0.19 0.24 -0.04 2.88 3.33 2cw2B1 ASN 193 HB3 0.02 -0.04 0.05 -0.04 2.79 2.78 2cw2B1 ASN 193 HD21 -0.04 0.35 0.08 -0.04 7.03 7.37 2cw2B1 ASN 193 HD22 0.05 0.05 -0.05 -0.04 7.74 7.75 2cw2B1 ASP 194 H -0.02 0.66 -0.12 -0.55 8.40 8.38 2cw2B1 ASP 194 HA -0.01 -0.03 0.55 -0.75 4.63 4.39 2cw2B1 ASP 194 HB2 -0.03 0.17 0.26 -0.04 2.71 3.07 2cw2B1 ASP 194 HB3 -0.06 0.03 -0.06 -0.04 2.70 2.57 2cw2B1 ASN 195 H -0.22 0.59 -0.09 -0.55 8.53 8.27 2cw2B1 ASN 195 HA -0.05 0.03 0.56 -0.75 4.76 4.54 2cw2B1 ASN 195 HB2 -0.10 0.13 0.22 -0.04 2.88 3.09 2cw2B1 ASN 195 HB3 0.02 0.06 0.10 -0.04 2.79 2.93 2cw2B1 ASN 195 HD21 -1.99 -0.10 -0.11 -0.04 7.03 4.79 2cw2B1 ASN 195 HD22 -0.36 0.32 0.09 -0.04 7.74 7.74 2cw2B1 VAL 196 H -0.01 0.41 -0.20 -0.55 8.24 7.89 2cw2B1 VAL 196 HA 0.03 0.03 0.39 -0.75 4.13 3.82 2cw2B1 VAL 196 HB 0.01 0.10 0.21 -0.04 2.12 2.40 2cw2B1 VAL 196 HG13 0.01 -0.04 -0.16 -0.04 0.97 0.74 2cw2B1 VAL 196 HG23 0.04 0.05 -0.03 -0.04 0.95 0.97 2cw2B1 ALA 197 H -0.00 0.65 -0.05 -0.55 8.40 8.46 2cw2B1 ALA 197 HA 0.01 -0.04 0.42 -0.75 4.34 3.97 2cw2B1 ALA 197 HB3 0.00 0.02 0.13 -0.04 1.41 1.53 2cw2B1 LYS 198 H 0.00 0.58 -0.10 -0.55 8.42 8.35 2cw2B1 LYS 198 HA 0.02 0.02 0.45 -0.75 4.32 4.05 2cw2B1 LYS 198 HB2 0.02 0.10 0.12 -0.04 1.87 2.07 2cw2B1 LYS 198 HB3 0.03 -0.05 0.03 -0.04 1.79 1.77 2cw2B1 LYS 198 HG2 0.02 -0.07 0.04 -0.04 1.46 1.42 2cw2B1 LYS 198 HG3 0.01 0.09 0.12 -0.04 1.46 1.64 2cw2B1 LYS 198 HD2 0.01 0.03 -0.07 -0.04 1.69 1.63 2cw2B1 LYS 198 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.64 2cw2B1 LYS 198 HE2 0.03 -0.04 -0.00 -0.04 2.99 2.94 2cw2B1 LYS 198 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 2cw2B1 ALA 199 H 0.02 0.36 -0.37 -0.55 8.40 7.86 2cw2B1 ALA 199 HA 0.02 0.07 0.50 -0.75 4.34 4.17 2cw2B1 ALA 199 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 2cw2B1 GLY 200 H 0.01 0.33 -0.46 -0.55 8.43 7.76 2cw2B1 GLY 200 HA2 0.01 0.03 0.28 -0.51 4.01 3.82 2cw2B1 GLY 200 HA3 0.01 0.05 0.44 -0.51 4.01 4.00 2cw2B1 ILE 201 H 0.01 0.26 -0.17 -0.55 8.25 7.80 2cw2B1 ILE 201 HA 0.01 0.26 0.57 -0.75 4.18 4.26 2cw2B1 ILE 201 HB 0.01 0.07 0.01 -0.04 1.89 1.95 2cw2B1 ILE 201 HG12 0.03 0.05 -0.03 -0.04 1.49 1.50 2cw2B1 ILE 201 HG13 0.02 -0.03 0.01 -0.04 1.21 1.16 2cw2B1 ILE 201 HG23 0.02 0.01 -0.26 -0.04 0.93 0.65 2cw2B1 ILE 201 HD13 0.03 -0.02 -0.09 -0.04 0.88 0.76