============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. TYR 11 0.840 17.903 0.271 2.756 -99.200 -91.000 PHE 27 1.000 16.967 -1.880 -13.864 -99.200 -91.000 HIS 28 0.900 10.590 0.754 -6.150 -99.200 -91.000 TYR 29 0.840 17.806 6.000 -4.220 -99.200 -91.000 HIS 32 0.900 10.360 2.532 -11.861 -99.200 -91.000 HIS 33 0.900 12.936 7.791 -4.130 -99.200 -91.000 TYR 36 0.840 7.929 8.163 -9.587 -99.200 -91.000 PHE 69 1.000 -1.295 13.872 -5.481 -99.200 -91.000 TYR 76 0.840 5.059 11.054 2.647 -99.200 -91.000 HIS 78 0.900 8.479 5.086 -5.261 -99.200 -91.000 TYR 81 0.840 9.160 -0.095 -0.972 -99.200 -91.000 TRP 82 1.040 13.546 3.807 -1.264 -99.200 -91.000 TRP6 82 1.020 13.740 1.702 -2.328 -99.200 -91.000 HIS 94 0.900 11.536 -6.208 20.361 -99.200 -91.000 TRP 107 1.040 -4.314 -5.212 13.574 -99.200 -91.000 TRP6 107 1.020 -5.663 -4.647 11.747 -99.200 -91.000 PHE 117 1.000 1.219 -6.243 4.297 -99.200 -91.000 PHE 125 1.000 -7.649 -4.713 -11.218 -99.200 -91.000 TRP 129 1.040 2.101 3.968 -3.303 -99.200 -91.000 TRP6 129 1.020 4.435 3.843 -2.953 -99.200 -91.000 TRP 131 1.040 -0.173 4.209 2.292 -99.200 -91.000 TRP6 131 1.020 1.694 5.667 2.276 -99.200 -91.000 TRP 134 1.040 -2.974 7.067 16.018 -99.200 -91.000 TRP6 134 1.020 -3.583 5.431 17.629 -99.200 -91.000 HIS 150 0.900 -4.700 10.263 -5.034 -99.200 -91.000 PHE 163 1.000 3.628 -1.302 7.769 -99.200 -91.000 TRP 168 1.040 2.838 2.334 -8.107 -99.200 -91.000 TRP6 168 1.020 2.920 3.571 -10.113 -99.200 -91.000 HIS 170 0.900 7.549 1.080 -9.705 -99.200 -91.000 TYR 172 0.840 4.727 -7.082 -7.486 -99.200 -91.000 TYR 173 0.840 6.116 -8.727 -13.771 -99.200 -91.000 TYR 176 0.840 9.569 -11.969 -4.650 -99.200 -91.000 HIS 178 0.900 2.911 -15.292 -11.451 -99.200 -91.000 TYR 183 0.840 6.802 -6.785 -2.939 -99.200 -91.000 TRP 187 1.040 7.866 -4.635 2.147 -99.200 -91.000 TRP6 187 1.020 6.235 -3.901 3.691 -99.200 -91.000 TRP 188 1.040 3.877 -8.257 7.639 -99.200 -91.000 TRP6 188 1.020 3.937 -8.958 9.877 -99.200 -91.000 TRP 193 1.040 7.516 -4.822 12.904 -99.200 -91.000 TRP6 193 1.020 5.254 -4.358 12.426 -99.200 -91.000 PHE 195 1.000 9.832 5.266 9.043 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cw3A1 SER 5 H 0.17 0.12 0.06 -0.55 8.46 8.27 2cw3A1 SER 5 HA 0.16 0.10 0.29 -0.75 4.49 4.28 2cw3A1 SER 5 HB2 0.26 -0.05 -0.06 -0.04 3.95 4.06 2cw3A1 SER 5 HB3 0.30 0.03 0.02 -0.04 3.93 4.24 2cw3A1 SER 6 H 0.15 -0.02 -0.29 -0.55 8.46 7.75 2cw3A1 SER 6 HA 0.21 0.06 0.60 -0.75 4.49 4.61 2cw3A1 SER 6 HB2 0.10 0.02 0.05 -0.04 3.95 4.09 2cw3A1 SER 6 HB3 0.09 0.06 0.01 -0.04 3.93 4.04 2cw3A1 GLY 7 H 0.08 -0.10 0.04 -0.55 8.43 7.91 2cw3A1 GLY 7 HA2 0.06 -0.10 0.37 -0.51 4.01 3.84 2cw3A1 GLY 7 HA3 0.07 0.15 0.06 -0.51 4.01 3.79 2cw3A1 LEU 8 H 0.05 0.10 0.10 -0.55 8.37 8.07 2cw3A1 LEU 8 HA 0.08 0.03 0.30 -0.75 4.35 4.01 2cw3A1 LEU 8 HB2 0.04 0.01 0.16 -0.04 1.64 1.81 2cw3A1 LEU 8 HB3 0.04 -0.01 0.11 -0.04 1.64 1.73 2cw3A1 LEU 8 HG 0.04 0.03 -0.08 -0.04 1.64 1.59 2cw3A1 LEU 8 HD13 0.05 0.00 0.01 -0.04 0.93 0.95 2cw3A1 LEU 8 HD23 0.03 0.01 0.02 -0.04 0.89 0.91 2cw3A1 ARG 9 H 0.04 0.05 -0.27 -0.55 8.46 7.73 2cw3A1 ARG 9 HA 0.00 0.21 0.48 -0.75 4.34 4.28 2cw3A1 ARG 9 HB2 0.01 -0.05 -0.07 -0.04 1.90 1.74 2cw3A1 ARG 9 HB3 0.01 -0.04 0.12 -0.04 1.80 1.85 2cw3A1 ARG 9 HG2 -0.01 -0.04 -0.01 -0.04 1.67 1.57 2cw3A1 ARG 9 HG3 -0.02 0.10 -0.16 -0.04 1.67 1.55 2cw3A1 ARG 9 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2cw3A1 ARG 9 HD3 -0.05 0.07 -0.05 -0.04 3.22 3.15 2cw3A1 MET 10 H 0.07 0.32 0.06 -0.55 8.47 8.37 2cw3A1 MET 10 HA 0.04 0.00 0.55 -0.75 4.52 4.36 2cw3A1 MET 10 HB2 0.13 0.19 0.06 -0.04 2.15 2.49 2cw3A1 MET 10 HB3 0.17 -0.05 0.04 -0.04 2.03 2.15 2cw3A1 MET 10 HG2 0.03 0.11 -0.03 -0.04 2.63 2.69 2cw3A1 MET 10 HG3 0.06 -0.01 0.03 -0.04 2.56 2.61 2cw3A1 MET 10 HE3 0.21 0.03 -0.00 -0.04 2.10 2.30 2cw3A1 THR 11 H -0.02 0.09 0.15 -0.55 8.28 7.96 2cw3A1 THR 11 HA -0.01 0.05 0.54 -0.75 4.39 4.21 2cw3A1 THR 11 HB -0.08 -0.03 0.07 -0.04 4.32 4.23 2cw3A1 THR 11 HG23 -0.03 0.00 0.06 -0.04 1.22 1.21 2cw3A1 LEU 12 H -0.56 0.05 0.12 -0.55 8.37 7.43 2cw3A1 LEU 12 HA -0.77 0.15 0.50 -0.75 4.35 3.47 2cw3A1 LEU 12 HB2 -0.91 -0.09 0.18 -0.04 1.64 0.77 2cw3A1 LEU 12 HB3 -0.76 0.15 0.04 -0.04 1.64 1.04 2cw3A1 LEU 12 HG -2.53 -0.03 0.03 -0.04 1.64 -0.93 2cw3A1 LEU 12 HD13 -0.67 0.00 -0.05 -0.04 0.93 0.17 2cw3A1 LEU 12 HD23 -1.69 0.02 0.02 -0.04 0.89 -0.80 2cw3A1 PRO 13 HA -0.21 0.05 0.29 -0.51 4.44 4.07 2cw3A1 PRO 13 HB2 -0.11 0.03 0.04 -0.04 2.28 2.19 2cw3A1 PRO 13 HB3 -0.11 -0.02 0.12 -0.04 2.02 1.97 2cw3A1 PRO 13 HG2 -0.20 0.13 -0.04 -0.04 2.03 1.88 2cw3A1 PRO 13 HG3 -0.16 0.05 0.05 -0.04 2.03 1.93 2cw3A1 PRO 13 HD2 -1.15 0.08 0.11 -0.04 3.68 2.68 2cw3A1 PRO 13 HD3 -0.42 0.16 0.24 -0.04 3.65 3.59 2cw3A1 TYR 14 H -0.73 0.12 -0.70 -0.55 8.29 6.43 2cw3A1 TYR 14 HA -0.10 0.09 0.54 -0.75 4.56 4.33 2cw3A1 TYR 14 HB2 -0.08 -0.13 0.10 -0.04 3.06 2.91 2cw3A1 TYR 14 HB3 -0.08 0.12 0.03 -0.04 2.98 3.01 2cw3A1 TYR 14 HD2 -0.11 0.13 -0.24 -0.04 7.15 6.89 2cw3A1 TYR 14 HE2 -0.05 0.13 -0.02 -0.04 6.85 6.88 2cw3A1 GLY 15 H 0.07 0.11 0.15 -0.55 8.43 8.21 2cw3A1 GLY 15 HA2 -0.05 0.13 0.44 -0.51 4.01 4.01 2cw3A1 GLY 15 HA3 -0.01 -0.01 0.37 -0.51 4.01 3.86 2cw3A1 LEU 16 H -0.04 0.15 0.19 -0.55 8.37 8.13 2cw3A1 LEU 16 HA -0.02 0.20 0.40 -0.75 4.35 4.17 2cw3A1 LEU 16 HB2 -0.02 -0.04 0.11 -0.04 1.64 1.65 2cw3A1 LEU 16 HB3 -0.00 0.05 0.12 -0.04 1.64 1.77 2cw3A1 LEU 16 HG -0.08 -0.00 0.09 -0.04 1.64 1.61 2cw3A1 LEU 16 HD13 -0.05 0.01 0.03 -0.04 0.93 0.88 2cw3A1 LEU 16 HD23 -0.10 0.02 -0.10 -0.04 0.89 0.67 2cw3A1 GLU 17 H 0.00 0.06 -0.15 -0.55 8.60 7.96 2cw3A1 GLU 17 HA 0.03 0.23 0.99 -0.75 4.29 4.80 2cw3A1 GLU 17 HB2 0.01 0.06 0.14 -0.04 2.09 2.26 2cw3A1 GLU 17 HB3 0.02 -0.05 0.10 -0.04 1.99 2.01 2cw3A1 GLU 17 HG2 -0.00 -0.09 0.05 -0.04 2.34 2.26 2cw3A1 GLU 17 HG3 -0.00 0.05 0.01 -0.04 2.34 2.35 2cw3A1 ALA 18 H 0.00 0.29 -0.36 -0.55 8.40 7.79 2cw3A1 ALA 18 HA -0.06 0.08 0.30 -0.75 4.34 3.91 2cw3A1 ALA 18 HB3 -0.11 0.02 0.14 -0.04 1.41 1.41 2cw3A1 LEU 19 H -0.02 0.09 -0.63 -0.55 8.37 7.26 2cw3A1 LEU 19 HA -0.13 0.31 0.91 -0.75 4.35 4.70 2cw3A1 LEU 19 HB2 0.09 0.08 0.00 -0.04 1.64 1.78 2cw3A1 LEU 19 HB3 0.02 -0.04 0.12 -0.04 1.64 1.70 2cw3A1 LEU 19 HG -0.20 -0.09 -0.22 -0.04 1.64 1.09 2cw3A1 LEU 19 HD13 0.31 0.00 -0.06 -0.04 0.93 1.14 2cw3A1 LEU 19 HD23 -0.39 0.05 -0.25 -0.04 0.89 0.26 2cw3A1 GLU 20 H -0.00 0.49 -0.09 -0.55 8.60 8.46 2cw3A1 GLU 20 HA 0.05 -0.08 0.36 -0.75 4.29 3.87 2cw3A1 GLU 20 HB2 0.02 0.27 0.22 -0.04 2.09 2.56 2cw3A1 GLU 20 HB3 0.02 0.02 0.02 -0.04 1.99 2.00 2cw3A1 GLU 20 HG2 0.04 0.02 0.00 -0.04 2.34 2.36 2cw3A1 GLU 20 HG3 0.06 0.07 -0.14 -0.04 2.34 2.29 2cw3A1 PRO 21 HA 0.05 -0.05 0.24 -0.51 4.44 4.16 2cw3A1 PRO 21 HB2 0.04 0.04 0.15 -0.04 2.28 2.46 2cw3A1 PRO 21 HB3 0.02 -0.02 0.07 -0.04 2.02 2.06 2cw3A1 PRO 21 HG2 0.04 0.06 -0.07 -0.04 2.03 2.02 2cw3A1 PRO 21 HG3 0.02 0.01 0.03 -0.04 2.03 2.05 2cw3A1 PRO 21 HD2 0.02 0.14 0.15 -0.04 3.68 3.95 2cw3A1 PRO 21 HD3 0.01 0.11 0.21 -0.04 3.65 3.94 2cw3A1 VAL 22 H 0.07 0.50 0.05 -0.55 8.24 8.32 2cw3A1 VAL 22 HA 0.22 0.10 0.61 -0.75 4.13 4.31 2cw3A1 VAL 22 HB 0.10 0.09 0.06 -0.04 2.12 2.33 2cw3A1 VAL 22 HG13 0.15 -0.01 -0.25 -0.04 0.97 0.82 2cw3A1 VAL 22 HG23 0.03 0.01 -0.09 -0.04 0.95 0.85 2cw3A1 ILE 23 H 0.16 0.46 -0.08 -0.55 8.25 8.24 2cw3A1 ILE 23 HA 0.34 0.10 0.75 -0.75 4.18 4.61 2cw3A1 ILE 23 HB 0.27 -0.01 0.06 -0.04 1.89 2.16 2cw3A1 ILE 23 HG12 0.55 0.07 -0.07 -0.04 1.49 2.00 2cw3A1 ILE 23 HG13 0.35 -0.05 -0.40 -0.04 1.21 1.07 2cw3A1 ILE 23 HG23 0.39 0.02 -0.09 -0.04 0.93 1.21 2cw3A1 ILE 23 HD13 0.48 0.01 -0.05 -0.04 0.88 1.28 2cw3A1 SER 24 H 0.16 0.16 -0.01 -0.55 8.46 8.23 2cw3A1 SER 24 HA 0.09 0.09 0.28 -0.75 4.49 4.20 2cw3A1 SER 24 HB2 0.07 0.01 0.13 -0.04 3.95 4.12 2cw3A1 SER 24 HB3 0.07 0.18 0.08 -0.04 3.93 4.22 2cw3A1 ALA 25 H 0.07 0.16 0.19 -0.55 8.40 8.27 2cw3A1 ALA 25 HA 0.08 0.50 0.57 -0.75 4.34 4.74 2cw3A1 ALA 25 HB3 0.04 -0.00 0.04 -0.04 1.41 1.44 2cw3A1 ALA 26 H 0.10 0.08 -0.14 -0.55 8.40 7.89 2cw3A1 ALA 26 HA 0.11 0.10 0.33 -0.75 4.34 4.12 2cw3A1 ALA 26 HB3 0.19 0.02 0.04 -0.04 1.41 1.62 2cw3A1 THR 27 H 0.20 0.05 -0.32 -0.55 8.28 7.67 2cw3A1 THR 27 HA 0.33 0.03 0.46 -0.75 4.39 4.46 2cw3A1 THR 27 HB 0.28 0.11 0.03 -0.04 4.32 4.69 2cw3A1 THR 27 HG23 0.31 0.07 -0.06 -0.04 1.22 1.50 2cw3A1 VAL 28 H 0.25 0.55 -0.13 -0.55 8.24 8.37 2cw3A1 VAL 28 HA 0.50 0.03 0.36 -0.75 4.13 4.26 2cw3A1 VAL 28 HB 0.12 0.15 0.25 -0.04 2.12 2.60 2cw3A1 VAL 28 HG13 -0.13 -0.02 -0.03 -0.04 0.97 0.75 2cw3A1 VAL 28 HG23 0.33 0.03 0.00 -0.04 0.95 1.26 2cw3A1 ASP 29 H 0.12 0.50 -0.33 -0.55 8.40 8.14 2cw3A1 ASP 29 HA 0.00 -0.01 0.38 -0.75 4.63 4.25 2cw3A1 ASP 29 HB2 -0.05 0.05 0.11 -0.04 2.71 2.79 2cw3A1 ASP 29 HB3 -0.14 0.12 0.17 -0.04 2.70 2.81 2cw3A1 PHE 30 H 0.24 0.53 -0.01 -0.55 8.34 8.55 2cw3A1 PHE 30 HA 0.03 0.02 0.48 -0.75 4.62 4.39 2cw3A1 PHE 30 HB2 0.13 0.09 0.19 -0.04 3.15 3.52 2cw3A1 PHE 30 HB3 0.06 -0.06 0.04 -0.04 3.06 3.05 2cw3A1 PHE 30 HD2 0.01 0.11 0.03 -0.04 7.28 7.38 2cw3A1 PHE 30 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 2cw3A1 PHE 30 HZ 0.01 0.00 -0.01 -0.04 7.32 7.28 2cw3A1 HIS 31 H 0.49 0.80 -0.01 -0.55 8.41 9.15 2cw3A1 HIS 31 HA 0.36 -0.08 0.32 -0.75 4.63 4.47 2cw3A1 HIS 31 HB2 0.50 0.14 0.08 -0.04 3.26 3.93 2cw3A1 HIS 31 HB3 0.95 0.05 0.05 -0.04 3.20 4.22 2cw3A1 HIS 31 HD2 -0.06 -0.10 0.08 -0.04 6.97 6.85 2cw3A1 HIS 31 HE1 -0.38 -0.01 -0.01 -0.04 7.75 7.31 2cw3A1 TYR 32 H 0.40 0.74 -0.08 -0.55 8.29 8.80 2cw3A1 TYR 32 HA 0.33 0.07 0.55 -0.75 4.56 4.75 2cw3A1 TYR 32 HB2 -0.69 -0.01 0.09 -0.04 3.06 2.41 2cw3A1 TYR 32 HB3 -0.22 0.07 0.16 -0.04 2.98 2.94 2cw3A1 TYR 32 HD2 -0.28 -0.01 -0.06 -0.04 7.15 6.76 2cw3A1 TYR 32 HE2 -0.30 0.08 -0.05 -0.04 6.85 6.53 2cw3A1 ASN 33 H 0.08 0.52 0.11 -0.55 8.53 8.69 2cw3A1 ASN 33 HA -0.24 0.08 0.46 -0.75 4.76 4.30 2cw3A1 ASN 33 HB2 -0.08 0.21 0.14 -0.04 2.88 3.11 2cw3A1 ASN 33 HB3 -0.09 -0.05 0.06 -0.04 2.79 2.67 2cw3A1 ASN 33 HD21 -0.00 -0.05 0.04 -0.04 7.03 6.97 2cw3A1 ASN 33 HD22 -0.06 -0.01 0.08 -0.04 7.74 7.71 2cw3A1 LYS 34 H -0.01 0.39 -0.18 -0.55 8.42 8.06 2cw3A1 LYS 34 HA -0.13 0.15 0.94 -0.75 4.32 4.53 2cw3A1 LYS 34 HB2 0.00 0.13 0.28 -0.04 1.87 2.24 2cw3A1 LYS 34 HB3 -0.25 -0.05 0.07 -0.04 1.79 1.53 2cw3A1 LYS 34 HG2 0.11 -0.04 0.02 -0.04 1.46 1.50 2cw3A1 LYS 34 HG3 -0.06 -0.01 0.05 -0.04 1.46 1.40 2cw3A1 LYS 34 HD2 -0.09 0.23 -0.31 -0.04 1.69 1.48 2cw3A1 LYS 34 HD3 -0.12 -0.02 -0.26 -0.04 1.68 1.24 2cw3A1 LYS 34 HE2 -0.11 0.00 -0.07 -0.04 2.99 2.77 2cw3A1 LYS 34 HE3 -0.10 -0.04 -0.05 -0.04 2.99 2.75 2cw3A1 HIS 35 H -0.13 0.46 0.15 -0.55 8.41 8.34 2cw3A1 HIS 35 HA -0.42 -0.03 0.32 -0.75 4.63 3.74 2cw3A1 HIS 35 HB2 -0.10 0.24 0.30 -0.04 3.26 3.66 2cw3A1 HIS 35 HB3 -0.48 -0.02 0.05 -0.04 3.20 2.71 2cw3A1 HIS 35 HD2 -0.14 0.02 -0.23 -0.04 6.97 6.57 2cw3A1 HIS 35 HE1 -0.05 -0.02 -0.02 -0.04 7.75 7.62 2cw3A1 HIS 36 H 0.14 0.76 0.16 -0.55 8.41 8.93 2cw3A1 HIS 36 HA 0.07 -0.02 0.29 -0.75 4.63 4.22 2cw3A1 HIS 36 HB2 0.21 0.04 0.21 -0.04 3.26 3.68 2cw3A1 HIS 36 HB3 -0.23 0.31 0.23 -0.04 3.20 3.46 2cw3A1 HIS 36 HD2 0.10 -0.09 0.22 -0.04 6.97 7.15 2cw3A1 HIS 36 HE1 0.48 0.05 -0.18 -0.04 7.75 8.06 2cw3A1 GLN 37 H -0.14 0.21 -0.47 -0.55 8.47 7.52 2cw3A1 GLN 37 HA -0.14 0.06 0.63 -0.75 4.36 4.15 2cw3A1 GLN 37 HB2 -0.25 0.12 0.03 -0.04 2.15 2.01 2cw3A1 GLN 37 HB3 -0.14 0.02 -0.03 -0.04 2.02 1.83 2cw3A1 GLN 37 HG2 -0.17 0.01 0.05 -0.04 2.40 2.25 2cw3A1 GLN 37 HG3 -0.13 -0.10 0.04 -0.04 2.39 2.16 2cw3A1 GLN 37 HE21 -0.93 0.02 -0.09 -0.04 6.97 5.93 2cw3A1 GLN 37 HE22 -0.71 0.19 -0.02 -0.04 7.69 7.11 2cw3A1 GLY 38 H -0.16 0.75 -0.02 -0.55 8.43 8.45 2cw3A1 GLY 38 HA2 -0.10 -0.06 0.42 -0.51 4.01 3.77 2cw3A1 GLY 38 HA3 -0.21 0.08 0.34 -0.51 4.01 3.71 2cw3A1 TYR 39 H -0.25 0.62 -0.12 -0.55 8.29 8.00 2cw3A1 TYR 39 HA 0.01 -0.04 0.42 -0.75 4.56 4.19 2cw3A1 TYR 39 HB2 0.03 0.18 -0.01 -0.04 3.06 3.23 2cw3A1 TYR 39 HB3 0.01 0.04 0.02 -0.04 2.98 3.01 2cw3A1 TYR 39 HD2 -0.09 -0.01 -0.10 -0.04 7.15 6.91 2cw3A1 TYR 39 HE2 -0.22 -0.05 -0.08 -0.04 6.85 6.45 2cw3A1 ILE 40 H 0.09 0.37 -0.46 -0.55 8.25 7.70 2cw3A1 ILE 40 HA 0.08 0.01 0.43 -0.75 4.18 3.95 2cw3A1 ILE 40 HB -0.01 0.17 0.27 -0.04 1.89 2.28 2cw3A1 ILE 40 HG12 0.09 -0.03 0.05 -0.04 1.49 1.55 2cw3A1 ILE 40 HG13 0.16 0.16 0.14 -0.04 1.21 1.63 2cw3A1 ILE 40 HG23 0.01 -0.04 -0.11 -0.04 0.93 0.75 2cw3A1 ILE 40 HD13 -0.08 -0.03 0.04 -0.04 0.88 0.77 2cw3A1 GLN 41 H -0.00 0.51 0.07 -0.55 8.47 8.51 2cw3A1 GLN 41 HA 0.01 -0.02 0.45 -0.75 4.36 4.04 2cw3A1 GLN 41 HB2 -0.02 0.02 0.13 -0.04 2.15 2.24 2cw3A1 GLN 41 HB3 -0.01 0.12 0.12 -0.04 2.02 2.21 2cw3A1 GLN 41 HG2 -0.02 -0.00 0.01 -0.04 2.40 2.35 2cw3A1 GLN 41 HG3 -0.00 -0.01 -0.10 -0.04 2.39 2.24 2cw3A1 GLN 41 HE21 0.00 0.01 -0.00 -0.04 6.97 6.94 2cw3A1 GLN 41 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 2cw3A1 LYS 42 H 0.04 0.61 -0.30 -0.55 8.42 8.21 2cw3A1 LYS 42 HA 0.04 -0.03 0.31 -0.75 4.32 3.89 2cw3A1 LYS 42 HB2 0.06 0.18 0.08 -0.04 1.87 2.15 2cw3A1 LYS 42 HB3 0.12 0.12 0.14 -0.04 1.79 2.13 2cw3A1 LYS 42 HG2 0.13 -0.03 -0.04 -0.04 1.46 1.47 2cw3A1 LYS 42 HG3 0.07 -0.03 -0.02 -0.04 1.46 1.44 2cw3A1 LYS 42 HD2 0.04 -0.03 -0.01 -0.04 1.69 1.66 2cw3A1 LYS 42 HD3 0.03 0.03 -0.03 -0.04 1.68 1.68 2cw3A1 LYS 42 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 2cw3A1 LYS 42 HE3 0.11 -0.00 -0.06 -0.04 2.99 3.00 2cw3A1 LEU 43 H 0.07 0.61 -0.15 -0.55 8.37 8.34 2cw3A1 LEU 43 HA 0.04 0.01 0.55 -0.75 4.35 4.20 2cw3A1 LEU 43 HB2 0.05 -0.02 0.05 -0.04 1.64 1.68 2cw3A1 LEU 43 HB3 0.05 0.14 0.14 -0.04 1.64 1.93 2cw3A1 LEU 43 HG 0.03 -0.02 -0.17 -0.04 1.64 1.45 2cw3A1 LEU 43 HD13 0.03 -0.01 0.12 -0.04 0.93 1.03 2cw3A1 LEU 43 HD23 0.03 -0.02 -0.05 -0.04 0.89 0.81 2cw3A1 LEU 44 H 0.03 0.55 -0.07 -0.55 8.37 8.33 2cw3A1 LEU 44 HA 0.02 0.03 0.50 -0.75 4.35 4.15 2cw3A1 LEU 44 HB2 0.01 0.08 0.21 -0.04 1.64 1.91 2cw3A1 LEU 44 HB3 0.01 -0.02 0.03 -0.04 1.64 1.63 2cw3A1 LEU 44 HG 0.02 0.13 0.03 -0.04 1.64 1.78 2cw3A1 LEU 44 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.83 2cw3A1 LEU 44 HD23 0.02 -0.03 -0.01 -0.04 0.89 0.83 2cw3A1 ASP 45 H 0.02 0.82 -0.01 -0.55 8.40 8.69 2cw3A1 ASP 45 HA 0.02 -0.00 0.37 -0.75 4.63 4.26 2cw3A1 ASP 45 HB2 0.03 0.12 0.10 -0.04 2.71 2.91 2cw3A1 ASP 45 HB3 0.02 -0.06 -0.02 -0.04 2.70 2.60 2cw3A1 ALA 46 H 0.03 0.36 -0.26 -0.55 8.40 7.99 2cw3A1 ALA 46 HA 0.03 0.08 0.50 -0.75 4.34 4.19 2cw3A1 ALA 46 HB3 0.04 -0.04 -0.01 -0.04 1.41 1.37 2cw3A1 THR 47 H 0.03 0.50 -0.00 -0.55 8.28 8.26 2cw3A1 THR 47 HA 0.03 0.11 0.73 -0.75 4.39 4.51 2cw3A1 THR 47 HB 0.02 -0.06 0.02 -0.04 4.32 4.26 2cw3A1 THR 47 HG23 0.03 -0.01 0.05 -0.04 1.22 1.25 2cw3A1 GLY 48 H 0.02 0.54 -0.03 -0.55 8.43 8.41 2cw3A1 GLY 48 HA2 0.01 0.05 0.30 -0.51 4.01 3.86 2cw3A1 GLY 48 HA3 0.02 0.06 0.52 -0.51 4.01 4.09 2cw3A1 LEU 49 H 0.02 -0.03 -0.36 -0.55 8.37 7.45 2cw3A1 LEU 49 HA 0.01 0.15 0.62 -0.75 4.35 4.39 2cw3A1 LEU 49 HB2 0.02 -0.07 -0.08 -0.04 1.64 1.47 2cw3A1 LEU 49 HB3 0.01 0.03 -0.03 -0.04 1.64 1.62 2cw3A1 LEU 49 HG 0.02 0.06 -0.17 -0.04 1.64 1.51 2cw3A1 LEU 49 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.82 2cw3A1 LEU 49 HD23 0.01 0.01 -0.08 -0.04 0.89 0.79 2cw3A1 PRO 50 HA 0.01 0.13 0.66 -0.51 4.44 4.72 2cw3A1 PRO 50 HB2 0.01 -0.11 -0.07 -0.04 2.28 2.07 2cw3A1 PRO 50 HB3 0.01 0.05 0.10 -0.04 2.02 2.13 2cw3A1 PRO 50 HG2 0.01 0.04 0.04 -0.04 2.03 2.08 2cw3A1 PRO 50 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 2cw3A1 PRO 50 HD2 0.01 0.04 0.16 -0.04 3.68 3.86 2cw3A1 PRO 50 HD3 0.01 0.23 0.21 -0.04 3.65 4.06 2cw3A1 GLU 51 H 0.01 0.18 0.13 -0.55 8.60 8.37 2cw3A1 GLU 51 HA 0.02 0.09 0.36 -0.75 4.29 4.00 2cw3A1 GLU 51 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 2cw3A1 GLU 51 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 2cw3A1 GLU 51 HG2 0.01 0.04 0.13 -0.04 2.34 2.48 2cw3A1 GLU 51 HG3 0.01 -0.01 0.12 -0.04 2.34 2.42 2cw3A1 SER 52 H 0.01 0.07 -0.19 -0.55 8.46 7.80 2cw3A1 SER 52 HA 0.01 0.06 0.27 -0.75 4.49 4.08 2cw3A1 SER 52 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 2cw3A1 SER 52 HB3 0.01 -0.05 0.07 -0.04 3.93 3.91 2cw3A1 ARG 53 H 0.01 0.60 -0.56 -0.55 8.46 7.96 2cw3A1 ARG 53 HA 0.01 0.16 0.86 -0.75 4.34 4.62 2cw3A1 ARG 53 HB2 0.01 0.09 0.01 -0.04 1.90 1.97 2cw3A1 ARG 53 HB3 0.01 -0.03 0.10 -0.04 1.80 1.84 2cw3A1 ARG 53 HG2 0.01 -0.11 -0.19 -0.04 1.67 1.34 2cw3A1 ARG 53 HG3 0.01 0.00 0.00 -0.04 1.67 1.64 2cw3A1 ARG 53 HD2 0.01 0.05 -0.01 -0.04 3.22 3.23 2cw3A1 ARG 53 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 2cw3A1 ILE 54 H 0.02 0.56 0.05 -0.55 8.25 8.33 2cw3A1 ILE 54 HA 0.02 0.10 0.61 -0.75 4.18 4.15 2cw3A1 ILE 54 HB 0.02 0.07 0.17 -0.04 1.89 2.11 2cw3A1 ILE 54 HG12 0.02 0.02 -0.10 -0.04 1.49 1.38 2cw3A1 ILE 54 HG13 0.02 0.05 -0.21 -0.04 1.21 1.03 2cw3A1 ILE 54 HG23 0.03 -0.05 -0.25 -0.04 0.93 0.62 2cw3A1 ILE 54 HD13 0.02 -0.01 -0.15 -0.04 0.88 0.71 2cw3A1 ASN 55 H 0.02 0.27 0.12 -0.55 8.53 8.40 2cw3A1 ASN 55 HA 0.02 0.12 0.83 -0.75 4.76 4.97 2cw3A1 ASN 55 HB2 0.01 0.14 0.02 -0.04 2.88 3.02 2cw3A1 ASN 55 HB3 0.01 0.02 0.20 -0.04 2.79 2.98 2cw3A1 ASN 55 HD21 0.00 0.01 -0.01 -0.04 7.03 7.00 2cw3A1 ASN 55 HD22 0.01 0.10 0.01 -0.04 7.74 7.81 2cw3A1 LEU 56 H 0.03 0.20 -0.02 -0.55 8.37 8.04 2cw3A1 LEU 56 HA 0.02 0.10 0.24 -0.75 4.35 3.96 2cw3A1 LEU 56 HB2 0.06 0.02 -0.03 -0.04 1.64 1.65 2cw3A1 LEU 56 HB3 0.07 -0.11 0.03 -0.04 1.64 1.58 2cw3A1 LEU 56 HG 0.05 -0.05 -0.25 -0.04 1.64 1.35 2cw3A1 LEU 56 HD13 0.05 0.03 -0.02 -0.04 0.93 0.95 2cw3A1 LEU 56 HD23 0.18 0.05 -0.27 -0.04 0.89 0.81 2cw3A1 LYS 57 H -0.00 0.09 -0.04 -0.55 8.42 7.91 2cw3A1 LYS 57 HA -0.18 0.08 0.39 -0.75 4.32 3.86 2cw3A1 LYS 57 HB2 -0.04 -0.03 0.04 -0.04 1.87 1.80 2cw3A1 LYS 57 HB3 -0.12 0.08 -0.04 -0.04 1.79 1.67 2cw3A1 LYS 57 HG2 -0.34 0.05 -0.01 -0.04 1.46 1.12 2cw3A1 LYS 57 HG3 -0.01 -0.09 0.04 -0.04 1.46 1.36 2cw3A1 LYS 57 HD2 0.00 -0.03 -0.01 -0.04 1.69 1.61 2cw3A1 LYS 57 HD3 -0.08 0.04 -0.03 -0.04 1.68 1.57 2cw3A1 LYS 57 HE2 0.06 0.04 -0.09 -0.04 2.99 2.96 2cw3A1 LYS 57 HE3 0.15 -0.04 -0.12 -0.04 2.99 2.94 2cw3A1 SER 58 H -0.02 0.08 -0.37 -0.55 8.46 7.61 2cw3A1 SER 58 HA -0.02 0.07 0.36 -0.75 4.49 4.14 2cw3A1 SER 58 HB2 -0.01 -0.06 0.07 -0.04 3.95 3.91 2cw3A1 SER 58 HB3 0.00 0.13 0.10 -0.04 3.93 4.12 2cw3A1 LEU 59 H 0.00 0.38 -0.14 -0.55 8.37 8.06 2cw3A1 LEU 59 HA 0.04 0.07 0.54 -0.75 4.35 4.25 2cw3A1 LEU 59 HB2 0.01 0.11 0.11 -0.04 1.64 1.84 2cw3A1 LEU 59 HB3 0.04 -0.03 -0.12 -0.04 1.64 1.48 2cw3A1 LEU 59 HG 0.04 0.01 -0.04 -0.04 1.64 1.60 2cw3A1 LEU 59 HD13 0.03 0.00 -0.03 -0.04 0.93 0.89 2cw3A1 LEU 59 HD23 0.02 0.02 -0.08 -0.04 0.89 0.81 2cw3A1 VAL 60 H -0.03 0.39 -0.14 -0.55 8.24 7.92 2cw3A1 VAL 60 HA 0.10 0.00 0.36 -0.75 4.13 3.83 2cw3A1 VAL 60 HB -0.17 0.09 0.07 -0.04 2.12 2.06 2cw3A1 VAL 60 HG13 -0.13 -0.01 -0.16 -0.04 0.97 0.62 2cw3A1 VAL 60 HG23 -0.12 0.05 -0.15 -0.04 0.95 0.69 2cw3A1 THR 61 H -0.03 0.53 -0.18 -0.55 8.28 8.05 2cw3A1 THR 61 HA -0.02 0.14 0.42 -0.75 4.39 4.17 2cw3A1 THR 61 HB -0.03 -0.01 -0.00 -0.04 4.32 4.24 2cw3A1 THR 61 HG23 -0.08 0.04 -0.01 -0.04 1.22 1.13 2cw3A1 LEU 62 H 0.02 0.38 -0.22 -0.55 8.37 8.00 2cw3A1 LEU 62 HA -0.01 -0.03 0.38 -0.75 4.35 3.93 2cw3A1 LEU 62 HB2 0.02 0.22 0.25 -0.04 1.64 2.09 2cw3A1 LEU 62 HB3 0.04 0.06 0.06 -0.04 1.64 1.77 2cw3A1 LEU 62 HG 0.01 -0.11 -0.19 -0.04 1.64 1.31 2cw3A1 LEU 62 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.90 2cw3A1 LEU 62 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2cw3A1 GLY 63 H 0.07 0.33 -0.31 -0.55 8.43 7.97 2cw3A1 GLY 63 HA2 -0.45 0.12 0.30 -0.51 4.01 3.47 2cw3A1 GLY 63 HA3 -0.19 0.15 0.63 -0.51 4.01 4.09 2cw3A1 PRO 64 HA -0.08 0.11 0.11 -0.51 4.44 4.07 2cw3A1 PRO 64 HB2 -0.08 -0.01 -0.02 -0.04 2.28 2.14 2cw3A1 PRO 64 HB3 -0.31 0.04 0.05 -0.04 2.02 1.75 2cw3A1 PRO 64 HG2 -0.17 0.03 0.06 -0.04 2.03 1.92 2cw3A1 PRO 64 HG3 -0.28 0.05 0.06 -0.04 2.03 1.82 2cw3A1 PRO 64 HD2 -0.36 0.16 0.20 -0.04 3.68 3.64 2cw3A1 PRO 64 HD3 -1.32 0.18 0.17 -0.04 3.65 2.64 2cw3A1 ASP 65 H -0.13 0.17 -0.20 -0.55 8.40 7.69 2cw3A1 ASP 65 HA -0.02 0.07 0.51 -0.75 4.63 4.44 2cw3A1 ASP 65 HB2 -0.05 0.03 0.11 -0.04 2.71 2.76 2cw3A1 ASP 65 HB3 -0.03 0.06 -0.03 -0.04 2.70 2.67 2cw3A1 ARG 66 H -0.05 0.17 -0.09 -0.55 8.46 7.94 2cw3A1 ARG 66 HA -0.01 0.08 0.50 -0.75 4.34 4.16 2cw3A1 ARG 66 HB2 -0.02 0.23 0.02 -0.04 1.90 2.09 2cw3A1 ARG 66 HB3 -0.01 -0.01 -0.03 -0.04 1.80 1.72 2cw3A1 ARG 66 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.62 2cw3A1 ARG 66 HG3 -0.02 -0.08 0.05 -0.04 1.67 1.58 2cw3A1 ARG 66 HD2 -0.01 -0.03 0.03 -0.04 3.22 3.17 2cw3A1 ARG 66 HD3 -0.01 -0.06 0.04 -0.04 3.22 3.14 2cw3A1 ALA 67 H -0.00 0.44 -0.32 -0.55 8.40 7.96 2cw3A1 ALA 67 HA 0.03 0.11 0.55 -0.75 4.34 4.27 2cw3A1 ALA 67 HB3 0.09 -0.02 -0.04 -0.04 1.41 1.39 2cw3A1 GLY 68 H 0.02 0.25 -0.44 -0.55 8.43 7.72 2cw3A1 GLY 68 HA2 0.04 0.01 0.43 -0.51 4.01 3.98 2cw3A1 GLY 68 HA3 0.05 0.19 0.89 -0.51 4.01 4.62 2cw3A1 GLU 69 H 0.06 0.19 0.19 -0.55 8.60 8.49 2cw3A1 GLU 69 HA 0.12 0.03 0.39 -0.75 4.29 4.07 2cw3A1 GLU 69 HB2 0.06 0.07 0.19 -0.04 2.09 2.37 2cw3A1 GLU 69 HB3 0.08 -0.03 0.12 -0.04 1.99 2.12 2cw3A1 GLU 69 HG2 0.13 -0.03 -0.04 -0.04 2.34 2.36 2cw3A1 GLU 69 HG3 0.10 0.01 0.05 -0.04 2.34 2.45 2cw3A1 ASN 70 H 0.08 0.14 -0.13 -0.55 8.53 8.08 2cw3A1 ASN 70 HA 0.10 0.05 0.42 -0.75 4.76 4.58 2cw3A1 ASN 70 HB2 0.07 0.08 0.00 -0.04 2.88 2.99 2cw3A1 ASN 70 HB3 0.07 0.05 0.02 -0.04 2.79 2.90 2cw3A1 ASN 70 HD21 0.08 0.03 -0.05 -0.04 7.03 7.05 2cw3A1 ASN 70 HD22 0.10 0.00 -0.13 -0.04 7.74 7.68 2cw3A1 VAL 71 H 0.08 0.19 -0.26 -0.55 8.24 7.70 2cw3A1 VAL 71 HA 0.05 0.06 0.58 -0.75 4.13 4.07 2cw3A1 VAL 71 HB 0.08 0.26 -0.04 -0.04 2.12 2.38 2cw3A1 VAL 71 HG13 0.05 -0.02 -0.12 -0.04 0.97 0.84 2cw3A1 VAL 71 HG23 0.05 -0.02 -0.06 -0.04 0.95 0.87 2cw3A1 PHE 72 H 0.20 0.67 -0.22 -0.55 8.34 8.44 2cw3A1 PHE 72 HA -0.02 0.03 0.15 -0.75 4.62 4.03 2cw3A1 PHE 72 HB2 -0.02 0.08 -0.28 -0.04 3.15 2.89 2cw3A1 PHE 72 HB3 -0.01 0.07 -0.01 -0.04 3.06 3.07 2cw3A1 PHE 72 HD2 -0.07 0.09 -0.15 -0.04 7.28 7.10 2cw3A1 PHE 72 HE2 -0.42 0.09 -0.03 -0.04 7.38 6.97 2cw3A1 PHE 72 HZ -0.45 -0.08 -0.07 -0.04 7.32 6.68 2cw3A1 ASN 73 H 0.13 0.63 -0.02 -0.55 8.53 8.72 2cw3A1 ASN 73 HA -0.20 -0.01 0.41 -0.75 4.76 4.21 2cw3A1 ASN 73 HB2 0.10 0.05 0.07 -0.04 2.88 3.06 2cw3A1 ASN 73 HB3 0.11 -0.03 -0.04 -0.04 2.79 2.78 2cw3A1 ASN 73 HD21 0.18 -0.05 -0.05 -0.04 7.03 7.07 2cw3A1 ASN 73 HD22 0.16 -0.00 -0.07 -0.04 7.74 7.78 2cw3A1 ALA 74 H -0.02 0.34 -0.49 -0.55 8.40 7.69 2cw3A1 ALA 74 HA -0.02 0.02 0.50 -0.75 4.34 4.09 2cw3A1 ALA 74 HB3 0.06 0.07 0.08 -0.04 1.41 1.57 2cw3A1 ALA 75 H -0.07 0.71 0.04 -0.55 8.40 8.53 2cw3A1 ALA 75 HA -0.03 -0.00 0.33 -0.75 4.34 3.88 2cw3A1 ALA 75 HB3 -0.06 0.01 0.03 -0.04 1.41 1.35 2cw3A1 GLY 76 H -0.48 0.64 -0.08 -0.55 8.43 7.97 2cw3A1 GLY 76 HA2 -0.26 -0.10 0.39 -0.51 4.01 3.52 2cw3A1 GLY 76 HA3 -0.63 0.21 0.31 -0.51 4.01 3.39 2cw3A1 GLN 77 H -0.34 0.43 -0.37 -0.55 8.47 7.64 2cw3A1 GLN 77 HA -0.28 -0.00 0.46 -0.75 4.36 3.78 2cw3A1 GLN 77 HB2 -1.00 0.17 0.19 -0.04 2.15 1.47 2cw3A1 GLN 77 HB3 -1.41 -0.11 0.03 -0.04 2.02 0.49 2cw3A1 GLN 77 HG2 -0.29 0.06 0.08 -0.04 2.40 2.22 2cw3A1 GLN 77 HG3 -0.74 -0.08 0.02 -0.04 2.39 1.54 2cw3A1 GLN 77 HE21 -1.70 -0.07 -0.03 -0.04 6.97 5.13 2cw3A1 GLN 77 HE22 -0.77 -0.03 -0.04 -0.04 7.69 6.80 2cw3A1 ILE 78 H -0.13 0.51 -0.20 -0.55 8.25 7.88 2cw3A1 ILE 78 HA 0.02 0.02 0.51 -0.75 4.18 3.99 2cw3A1 ILE 78 HB 0.06 0.04 0.16 -0.04 1.89 2.11 2cw3A1 ILE 78 HG12 0.21 0.03 -0.05 -0.04 1.49 1.64 2cw3A1 ILE 78 HG13 0.10 -0.02 -0.06 -0.04 1.21 1.18 2cw3A1 ILE 78 HG23 0.24 -0.01 -0.04 -0.04 0.93 1.08 2cw3A1 ILE 78 HD13 0.07 -0.00 -0.23 -0.04 0.88 0.68 2cw3A1 TYR 79 H 0.06 0.58 0.03 -0.55 8.29 8.41 2cw3A1 TYR 79 HA 0.02 0.12 0.42 -0.75 4.56 4.38 2cw3A1 TYR 79 HB2 -0.04 -0.09 -0.01 -0.04 3.06 2.88 2cw3A1 TYR 79 HB3 -0.12 0.07 0.09 -0.04 2.98 2.99 2cw3A1 TYR 79 HD2 -0.01 0.06 -0.06 -0.04 7.15 7.10 2cw3A1 TYR 79 HE2 0.00 -0.04 -0.11 -0.04 6.85 6.66 2cw3A1 ASN 80 H -0.22 0.68 -0.10 -0.55 8.53 8.35 2cw3A1 ASN 80 HA -0.55 -0.06 0.33 -0.75 4.76 3.72 2cw3A1 ASN 80 HB2 -1.02 0.10 0.11 -0.04 2.88 2.02 2cw3A1 ASN 80 HB3 -3.39 -0.11 -0.07 -0.04 2.79 -0.81 2cw3A1 ASN 80 HD21 -0.44 0.21 -0.37 -0.04 7.03 6.39 2cw3A1 ASN 80 HD22 -1.97 -0.06 -0.15 -0.04 7.74 5.52 2cw3A1 HIS 81 H -0.24 0.64 -0.16 -0.55 8.41 8.10 2cw3A1 HIS 81 HA -0.21 -0.07 0.41 -0.75 4.63 4.00 2cw3A1 HIS 81 HB2 -0.66 0.18 0.20 -0.04 3.26 2.94 2cw3A1 HIS 81 HB3 -0.44 -0.06 0.08 -0.04 3.20 2.73 2cw3A1 HIS 81 HD2 -0.68 -0.03 0.00 -0.04 6.97 6.21 2cw3A1 HIS 81 HE1 -0.06 -0.06 -0.01 -0.04 7.75 7.58 2cw3A1 ASN 82 H -0.04 0.64 -0.19 -0.55 8.53 8.40 2cw3A1 ASN 82 HA 0.37 -0.02 0.47 -0.75 4.76 4.83 2cw3A1 ASN 82 HB2 -0.04 0.22 0.33 -0.04 2.88 3.36 2cw3A1 ASN 82 HB3 0.08 -0.02 0.06 -0.04 2.79 2.87 2cw3A1 ASN 82 HD21 0.18 0.13 -0.08 -0.04 7.03 7.22 2cw3A1 ASN 82 HD22 0.18 0.11 -0.10 -0.04 7.74 7.89 2cw3A1 MET 83 H -0.27 0.57 -0.02 -0.55 8.47 8.20 2cw3A1 MET 83 HA 0.05 0.01 0.38 -0.75 4.52 4.20 2cw3A1 MET 83 HB2 -0.24 0.14 0.07 -0.04 2.15 2.07 2cw3A1 MET 83 HB3 0.10 -0.11 -0.13 -0.04 2.03 1.86 2cw3A1 MET 83 HG2 -0.90 0.17 -0.01 -0.04 2.63 1.85 2cw3A1 MET 83 HG3 -0.14 -0.11 -0.11 -0.04 2.56 2.16 2cw3A1 MET 83 HE3 0.38 0.03 -0.26 -0.04 2.10 2.21 2cw3A1 TYR 84 H -0.09 0.44 -0.31 -0.55 8.29 7.78 2cw3A1 TYR 84 HA -0.06 0.11 0.47 -0.75 4.56 4.33 2cw3A1 TYR 84 HB2 -0.12 -0.00 0.03 -0.04 3.06 2.93 2cw3A1 TYR 84 HB3 -0.63 0.13 0.17 -0.04 2.98 2.61 2cw3A1 TYR 84 HD2 -0.95 0.20 0.03 -0.04 7.15 6.38 2cw3A1 TYR 84 HE2 -0.37 -0.00 0.05 -0.04 6.85 6.49 2cw3A1 TRP 85 H -0.14 0.56 0.01 -0.55 7.97 7.85 2cw3A1 TRP 85 HA -0.04 0.00 0.46 -0.75 4.62 4.29 2cw3A1 TRP 85 HB2 -0.04 0.14 0.13 -0.04 3.23 3.41 2cw3A1 TRP 85 HB3 -0.18 -0.07 0.09 -0.04 3.23 3.02 2cw3A1 TRP 85 HD1 0.34 0.07 -0.04 -0.04 7.22 7.55 2cw3A1 TRP 85 HE1 0.84 -0.05 -0.04 -0.04 10.20 10.92 2cw3A1 TRP 85 HE3 0.13 0.05 0.01 -0.04 7.59 7.73 2cw3A1 TRP 85 HZ2 0.12 -0.05 -0.25 -0.04 7.44 7.23 2cw3A1 TRP 85 HZ3 0.25 -0.02 -0.03 -0.04 7.13 7.29 2cw3A1 TRP 85 HH2 0.37 -0.07 -0.02 -0.04 7.19 7.42 2cw3A1 LEU 86 H -0.01 0.39 -0.26 -0.55 8.37 7.94 2cw3A1 LEU 86 HA -0.23 0.04 0.49 -0.75 4.35 3.90 2cw3A1 LEU 86 HB2 -0.30 0.19 0.14 -0.04 1.64 1.63 2cw3A1 LEU 86 HB3 -1.66 -0.04 -0.02 -0.04 1.64 -0.12 2cw3A1 LEU 86 HG -0.37 -0.08 0.05 -0.04 1.64 1.20 2cw3A1 LEU 86 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.83 2cw3A1 LEU 86 HD23 0.08 0.00 -0.12 -0.04 0.89 0.81 2cw3A1 SER 87 H -0.15 0.26 -0.55 -0.55 8.46 7.48 2cw3A1 SER 87 HA -0.10 0.04 0.66 -0.75 4.49 4.34 2cw3A1 SER 87 HB2 0.06 0.26 0.24 -0.04 3.95 4.47 2cw3A1 SER 87 HB3 -0.00 -0.16 0.19 -0.04 3.93 3.91 2cw3A1 MET 88 H -0.13 0.38 -0.31 -0.55 8.47 7.87 2cw3A1 MET 88 HA -0.46 0.28 0.86 -0.75 4.52 4.43 2cw3A1 MET 88 HB2 -0.09 0.01 0.02 -0.04 2.15 2.05 2cw3A1 MET 88 HB3 -0.29 0.01 -0.02 -0.04 2.03 1.68 2cw3A1 MET 88 HG2 -0.53 0.01 -0.15 -0.04 2.63 1.92 2cw3A1 MET 88 HG3 -0.22 0.08 -0.18 -0.04 2.56 2.20 2cw3A1 MET 88 HE3 0.05 -0.01 -0.04 -0.04 2.10 2.06 2cw3A1 VAL 89 H -0.32 0.67 0.18 -0.55 8.24 8.22 2cw3A1 VAL 89 HA -0.14 0.15 0.87 -0.75 4.13 4.26 2cw3A1 VAL 89 HB -0.11 -0.08 -0.14 -0.04 2.12 1.76 2cw3A1 VAL 89 HG13 -0.12 -0.04 -0.28 -0.04 0.97 0.49 2cw3A1 VAL 89 HG23 -0.19 0.06 -0.05 -0.04 0.95 0.73 2cw3A1 PRO 90 HA -0.41 0.18 0.32 -0.51 4.44 4.03 2cw3A1 PRO 90 HB2 -0.15 0.06 0.11 -0.04 2.28 2.26 2cw3A1 PRO 90 HB3 -0.54 -0.05 0.04 -0.04 2.02 1.44 2cw3A1 PRO 90 HG2 -0.06 -0.04 -0.11 -0.04 2.03 1.77 2cw3A1 PRO 90 HG3 0.06 0.08 0.02 -0.04 2.03 2.15 2cw3A1 PRO 90 HD2 -0.07 -0.02 0.22 -0.04 3.68 3.77 2cw3A1 PRO 90 HD3 -0.06 0.27 0.15 -0.04 3.65 3.96 2cw3A1 THR 91 H -0.14 0.36 0.33 -0.55 8.28 8.28 2cw3A1 THR 91 HA -0.07 0.08 0.75 -0.75 4.39 4.39 2cw3A1 THR 91 HB -0.05 -0.12 0.19 -0.04 4.32 4.30 2cw3A1 THR 91 HG23 -0.03 -0.02 -0.04 -0.04 1.22 1.09 2cw3A1 SER 92 H -0.05 0.18 0.15 -0.55 8.46 8.20 2cw3A1 SER 92 HA -0.03 0.00 0.35 -0.75 4.49 4.07 2cw3A1 SER 92 HB2 -0.02 0.19 0.21 -0.04 3.95 4.29 2cw3A1 SER 92 HB3 -0.02 -0.05 0.17 -0.04 3.93 3.99 2cw3A1 GLY 93 H -0.06 0.23 -0.62 -0.55 8.43 7.44 2cw3A1 GLY 93 HA2 -0.01 0.13 0.72 -0.51 4.01 4.34 2cw3A1 GLY 93 HA3 -0.04 0.08 0.29 -0.51 4.01 3.83 2cw3A1 SER 94 H -0.01 0.33 0.23 -0.55 8.46 8.47 2cw3A1 SER 94 HA -0.00 0.09 0.74 -0.75 4.49 4.57 2cw3A1 SER 94 HB2 0.02 -0.09 0.10 -0.04 3.95 3.94 2cw3A1 SER 94 HB3 0.00 0.10 -0.09 -0.04 3.93 3.89 2cw3A1 GLY 95 H 0.04 0.05 0.22 -0.55 8.43 8.19 2cw3A1 GLY 95 HA2 0.08 -0.01 0.40 -0.51 4.01 3.97 2cw3A1 GLY 95 HA3 0.02 0.30 1.01 -0.51 4.01 4.83 2cw3A1 ARG 96 H 0.03 0.01 0.10 -0.55 8.46 8.05 2cw3A1 ARG 96 HA 0.05 0.37 0.62 -0.75 4.34 4.63 2cw3A1 ARG 96 HB2 0.02 -0.11 0.12 -0.04 1.90 1.89 2cw3A1 ARG 96 HB3 0.03 -0.00 0.04 -0.04 1.80 1.83 2cw3A1 ARG 96 HG2 -0.09 0.19 0.02 -0.04 1.67 1.75 2cw3A1 ARG 96 HG3 -0.09 -0.01 -0.10 -0.04 1.67 1.43 2cw3A1 ARG 96 HD2 -0.03 -0.08 0.03 -0.04 3.22 3.10 2cw3A1 ARG 96 HD3 -0.09 0.14 0.02 -0.04 3.22 3.25 2cw3A1 HIS 97 H 0.17 -0.10 -0.10 -0.55 8.41 7.84 2cw3A1 HIS 97 HA -0.02 0.12 0.55 -0.75 4.63 4.53 2cw3A1 HIS 97 HB2 -0.00 0.03 0.04 -0.04 3.26 3.28 2cw3A1 HIS 97 HB3 0.01 -0.07 0.06 -0.04 3.20 3.15 2cw3A1 HIS 97 HD2 0.00 -0.06 -0.31 -0.04 6.97 6.55 2cw3A1 HIS 97 HE1 -0.03 -0.01 -0.02 -0.04 7.75 7.65 2cw3A1 VAL 98 H -0.66 0.11 0.09 -0.55 8.24 7.24 2cw3A1 VAL 98 HA -0.19 0.18 0.49 -0.75 4.13 3.85 2cw3A1 VAL 98 HB -0.45 -0.06 0.10 -0.04 2.12 1.67 2cw3A1 VAL 98 HG13 -0.37 0.02 -0.14 -0.04 0.97 0.44 2cw3A1 VAL 98 HG23 -1.06 0.01 0.01 -0.04 0.95 -0.13 2cw3A1 PRO 99 HA 0.03 0.12 0.38 -0.51 4.44 4.46 2cw3A1 PRO 99 HB2 0.01 -0.19 0.07 -0.04 2.28 2.13 2cw3A1 PRO 99 HB3 0.03 0.07 0.11 -0.04 2.02 2.20 2cw3A1 PRO 99 HG2 0.07 0.09 0.10 -0.04 2.03 2.26 2cw3A1 PRO 99 HG3 0.08 0.06 0.06 -0.04 2.03 2.19 2cw3A1 PRO 99 HD2 0.07 0.09 0.08 -0.04 3.68 3.88 2cw3A1 PRO 99 HD3 0.08 0.38 0.12 -0.04 3.65 4.20 2cw3A1 PRO 100 HA -0.04 0.08 0.38 -0.51 4.44 4.36 2cw3A1 PRO 100 HB2 0.00 0.03 0.04 -0.04 2.28 2.31 2cw3A1 PRO 100 HB3 0.00 0.06 0.09 -0.04 2.02 2.14 2cw3A1 PRO 100 HG2 0.03 0.06 0.09 -0.04 2.03 2.17 2cw3A1 PRO 100 HG3 0.05 0.08 0.11 -0.04 2.03 2.22 2cw3A1 PRO 100 HD2 0.04 0.08 0.21 -0.04 3.68 3.97 2cw3A1 PRO 100 HD3 0.09 0.18 0.21 -0.04 3.65 4.09 2cw3A1 ARG 101 H -0.01 0.12 -0.23 -0.55 8.46 7.79 2cw3A1 ARG 101 HA -0.02 0.09 0.33 -0.75 4.34 3.98 2cw3A1 ARG 101 HB2 -0.02 -0.00 0.08 -0.04 1.90 1.91 2cw3A1 ARG 101 HB3 -0.03 -0.01 0.04 -0.04 1.80 1.75 2cw3A1 ARG 101 HG2 -0.06 -0.00 0.02 -0.04 1.67 1.58 2cw3A1 ARG 101 HG3 -0.05 0.02 0.01 -0.04 1.67 1.60 2cw3A1 ARG 101 HD2 -0.13 0.00 -0.16 -0.04 3.22 2.89 2cw3A1 ARG 101 HD3 -0.13 0.03 -0.04 -0.04 3.22 3.04 2cw3A1 LEU 102 H -0.01 0.12 -0.14 -0.55 8.37 7.79 2cw3A1 LEU 102 HA 0.03 0.08 0.46 -0.75 4.35 4.15 2cw3A1 LEU 102 HB2 0.05 0.01 0.09 -0.04 1.64 1.75 2cw3A1 LEU 102 HB3 0.03 0.08 0.05 -0.04 1.64 1.75 2cw3A1 LEU 102 HG 0.13 -0.05 -0.18 -0.04 1.64 1.49 2cw3A1 LEU 102 HD13 0.17 -0.00 -0.05 -0.04 0.93 1.01 2cw3A1 LEU 102 HD23 0.34 0.02 -0.12 -0.04 0.89 1.09 2cw3A1 LEU 103 H -0.06 0.63 -0.24 -0.55 8.37 8.15 2cw3A1 LEU 103 HA -0.09 -0.04 0.27 -0.75 4.35 3.73 2cw3A1 LEU 103 HB2 -0.17 0.07 -0.08 -0.04 1.64 1.42 2cw3A1 LEU 103 HB3 -0.07 0.07 0.06 -0.04 1.64 1.66 2cw3A1 LEU 103 HG -0.05 0.01 -0.19 -0.04 1.64 1.37 2cw3A1 LEU 103 HD13 -0.14 -0.03 0.02 -0.04 0.93 0.73 2cw3A1 LEU 103 HD23 -0.08 0.00 -0.02 -0.04 0.89 0.75 2cw3A1 LYS 104 H -0.01 0.78 -0.10 -0.55 8.42 8.54 2cw3A1 LYS 104 HA 0.02 -0.01 0.39 -0.75 4.32 3.97 2cw3A1 LYS 104 HB2 0.01 0.12 0.16 -0.04 1.87 2.11 2cw3A1 LYS 104 HB3 0.02 -0.03 0.04 -0.04 1.79 1.78 2cw3A1 LYS 104 HG2 0.01 -0.04 0.04 -0.04 1.46 1.42 2cw3A1 LYS 104 HG3 -0.00 0.08 0.06 -0.04 1.46 1.55 2cw3A1 LYS 104 HD2 0.00 0.02 -0.00 -0.04 1.69 1.66 2cw3A1 LYS 104 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2cw3A1 LYS 104 HE2 0.00 -0.03 -0.04 -0.04 2.99 2.88 2cw3A1 LYS 104 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 2cw3A1 LEU 105 H 0.04 0.39 -0.26 -0.55 8.37 8.00 2cw3A1 LEU 105 HA 0.11 0.04 0.37 -0.75 4.35 4.11 2cw3A1 LEU 105 HB2 0.13 0.11 0.16 -0.04 1.64 1.99 2cw3A1 LEU 105 HB3 0.27 -0.09 0.05 -0.04 1.64 1.82 2cw3A1 LEU 105 HG 0.02 0.18 0.09 -0.04 1.64 1.89 2cw3A1 LEU 105 HD13 -0.18 -0.03 -0.06 -0.04 0.93 0.62 2cw3A1 LEU 105 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.96 2cw3A1 ILE 106 H 0.11 0.55 -0.11 -0.55 8.25 8.26 2cw3A1 ILE 106 HA 0.38 0.03 0.35 -0.75 4.18 4.18 2cw3A1 ILE 106 HB 0.43 -0.06 -0.01 -0.04 1.89 2.21 2cw3A1 ILE 106 HG12 -0.05 -0.04 -0.08 -0.04 1.49 1.27 2cw3A1 ILE 106 HG13 0.08 0.19 -0.07 -0.04 1.21 1.37 2cw3A1 ILE 106 HG23 0.13 0.09 -0.09 -0.04 0.93 1.01 2cw3A1 ILE 106 HD13 0.18 -0.07 -0.50 -0.04 0.88 0.45 2cw3A1 ARG 107 H 0.09 0.59 -0.20 -0.55 8.46 8.39 2cw3A1 ARG 107 HA 0.12 -0.08 0.12 -0.75 4.34 3.75 2cw3A1 ARG 107 HB2 0.04 0.13 0.17 -0.04 1.90 2.20 2cw3A1 ARG 107 HB3 0.04 0.01 0.03 -0.04 1.80 1.83 2cw3A1 ARG 107 HG2 0.04 0.24 0.18 -0.04 1.67 2.10 2cw3A1 ARG 107 HG3 0.04 -0.16 -0.01 -0.04 1.67 1.50 2cw3A1 ARG 107 HD2 0.01 0.03 -0.08 -0.04 3.22 3.13 2cw3A1 ARG 107 HD3 0.02 0.00 0.03 -0.04 3.22 3.22 2cw3A1 ALA 108 H 0.05 0.56 -0.11 -0.55 8.40 8.35 2cw3A1 ALA 108 HA 0.00 0.02 0.47 -0.75 4.34 4.08 2cw3A1 ALA 108 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 2cw3A1 ARG 109 H -0.06 0.25 -0.34 -0.55 8.46 7.75 2cw3A1 ARG 109 HA -0.34 0.13 0.57 -0.75 4.34 3.95 2cw3A1 ARG 109 HB2 -0.40 0.04 0.15 -0.04 1.90 1.65 2cw3A1 ARG 109 HB3 -2.16 -0.05 -0.03 -0.04 1.80 -0.48 2cw3A1 ARG 109 HG2 -0.84 0.10 -0.04 -0.04 1.67 0.85 2cw3A1 ARG 109 HG3 -0.87 -0.02 0.04 -0.04 1.67 0.77 2cw3A1 ARG 109 HD2 -0.28 0.04 0.03 -0.04 3.22 2.97 2cw3A1 ARG 109 HD3 -0.26 0.05 -0.03 -0.04 3.22 2.94 2cw3A1 TRP 110 H 0.09 0.56 0.06 -0.55 7.97 8.12 2cw3A1 TRP 110 HA 0.04 0.21 0.77 -0.75 4.62 4.89 2cw3A1 TRP 110 HB2 0.07 -0.02 -0.08 -0.04 3.23 3.16 2cw3A1 TRP 110 HB3 0.07 -0.04 -0.06 -0.04 3.23 3.15 2cw3A1 TRP 110 HD1 0.11 0.17 0.06 -0.04 7.22 7.52 2cw3A1 TRP 110 HE1 0.16 -0.03 -0.09 -0.04 10.20 10.20 2cw3A1 TRP 110 HE3 0.07 0.02 -0.08 -0.04 7.59 7.56 2cw3A1 TRP 110 HZ2 0.14 -0.07 -0.28 -0.04 7.44 7.19 2cw3A1 TRP 110 HZ3 0.08 0.00 -0.03 -0.04 7.13 7.14 2cw3A1 TRP 110 HH2 0.10 -0.11 -0.02 -0.04 7.19 7.13 2cw3A1 GLY 111 H 0.12 0.43 -0.08 -0.55 8.43 8.35 2cw3A1 GLY 111 HA2 0.07 0.13 0.42 -0.51 4.01 4.12 2cw3A1 GLY 111 HA3 0.10 0.07 0.76 -0.51 4.01 4.42 2cw3A1 ASN 112 H 0.14 0.35 -0.10 -0.55 8.53 8.37 2cw3A1 ASN 112 HA 0.07 0.19 0.50 -0.75 4.76 4.77 2cw3A1 ASN 112 HB2 0.03 -0.09 0.15 -0.04 2.88 2.94 2cw3A1 ASN 112 HB3 0.04 0.20 -0.01 -0.04 2.79 2.98 2cw3A1 ASN 112 HD21 0.03 0.04 -0.02 -0.04 7.03 7.04 2cw3A1 ASN 112 HD22 0.04 0.10 -0.09 -0.04 7.74 7.75 2cw3A1 VAL 113 H 0.03 0.23 0.10 -0.55 8.24 8.06 2cw3A1 VAL 113 HA 0.11 0.10 0.32 -0.75 4.13 3.90 2cw3A1 VAL 113 HB 0.32 0.06 0.07 -0.04 2.12 2.53 2cw3A1 VAL 113 HG13 -0.14 0.02 0.04 -0.04 0.97 0.85 2cw3A1 VAL 113 HG23 0.06 0.02 -0.04 -0.04 0.95 0.95 2cw3A1 ASP 114 H 0.01 0.08 -0.29 -0.55 8.40 7.66 2cw3A1 ASP 114 HA -0.14 0.11 0.36 -0.75 4.63 4.21 2cw3A1 ASP 114 HB2 -0.02 0.02 0.02 -0.04 2.71 2.70 2cw3A1 ASP 114 HB3 -0.05 0.06 0.04 -0.04 2.70 2.71 2cw3A1 GLU 115 H 0.02 0.11 -0.18 -0.55 8.60 8.00 2cw3A1 GLU 115 HA -0.01 0.04 0.42 -0.75 4.29 3.98 2cw3A1 GLU 115 HB2 0.15 0.11 0.15 -0.04 2.09 2.46 2cw3A1 GLU 115 HB3 0.15 0.04 0.09 -0.04 1.99 2.23 2cw3A1 GLU 115 HG2 0.06 -0.12 0.09 -0.04 2.34 2.34 2cw3A1 GLU 115 HG3 0.09 0.13 0.12 -0.04 2.34 2.64 2cw3A1 MET 116 H -0.03 0.25 -0.33 -0.55 8.47 7.81 2cw3A1 MET 116 HA -0.72 0.05 0.35 -0.75 4.52 3.45 2cw3A1 MET 116 HB2 -0.23 0.03 -0.00 -0.04 2.15 1.91 2cw3A1 MET 116 HB3 0.04 0.06 0.12 -0.04 2.03 2.22 2cw3A1 MET 116 HG2 -0.12 -0.02 -0.23 -0.04 2.63 2.22 2cw3A1 MET 116 HG3 -1.24 0.00 -0.06 -0.04 2.56 1.22 2cw3A1 MET 116 HE3 0.47 0.00 -0.10 -0.04 2.10 2.43 2cw3A1 LYS 117 H -0.36 0.63 -0.00 -0.55 8.42 8.13 2cw3A1 LYS 117 HA -0.81 0.01 0.37 -0.75 4.32 3.13 2cw3A1 LYS 117 HB2 -2.21 0.02 0.12 -0.04 1.87 -0.24 2cw3A1 LYS 117 HB3 -0.67 0.13 0.15 -0.04 1.79 1.35 2cw3A1 LYS 117 HG2 -0.54 -0.04 -0.22 -0.04 1.46 0.61 2cw3A1 LYS 117 HG3 -1.60 -0.01 0.02 -0.04 1.46 -0.18 2cw3A1 LYS 117 HD2 -0.79 0.01 -0.00 -0.04 1.69 0.87 2cw3A1 LYS 117 HD3 -0.40 -0.02 -0.01 -0.04 1.68 1.21 2cw3A1 LYS 117 HE2 -0.21 -0.06 -0.02 -0.04 2.99 2.65 2cw3A1 LYS 117 HE3 -0.12 0.06 0.05 -0.04 2.99 2.94 2cw3A1 GLU 118 H -0.22 0.42 -0.40 -0.55 8.60 7.86 2cw3A1 GLU 118 HA -0.12 -0.02 0.29 -0.75 4.29 3.69 2cw3A1 GLU 118 HB2 -0.10 0.04 0.10 -0.04 2.09 2.09 2cw3A1 GLU 118 HB3 -0.06 0.15 0.14 -0.04 1.99 2.18 2cw3A1 GLU 118 HG2 -0.03 0.01 -0.09 -0.04 2.34 2.19 2cw3A1 GLU 118 HG3 -0.05 -0.06 0.07 -0.04 2.34 2.26 2cw3A1 ASN 119 H -0.12 0.52 -0.06 -0.55 8.53 8.32 2cw3A1 ASN 119 HA -0.00 0.02 0.59 -0.75 4.76 4.62 2cw3A1 ASN 119 HB2 -0.34 0.12 0.14 -0.04 2.88 2.76 2cw3A1 ASN 119 HB3 -0.02 -0.05 -0.01 -0.04 2.79 2.67 2cw3A1 ASN 119 HD21 0.39 0.01 0.01 -0.04 7.03 7.40 2cw3A1 ASN 119 HD22 0.64 -0.02 0.00 -0.04 7.74 8.32 2cw3A1 PHE 120 H 0.02 0.57 -0.15 -0.55 8.34 8.22 2cw3A1 PHE 120 HA 0.02 -0.01 0.41 -0.75 4.62 4.28 2cw3A1 PHE 120 HB2 0.14 -0.04 -0.01 -0.04 3.15 3.20 2cw3A1 PHE 120 HB3 -0.08 0.21 0.16 -0.04 3.06 3.31 2cw3A1 PHE 120 HD2 0.14 0.02 -0.17 -0.04 7.28 7.23 2cw3A1 PHE 120 HE2 0.23 0.01 -0.15 -0.04 7.38 7.43 2cw3A1 PHE 120 HZ -0.08 0.01 -0.12 -0.04 7.32 7.09 2cw3A1 MET 121 H 0.01 0.54 -0.13 -0.55 8.47 8.35 2cw3A1 MET 121 HA -0.23 0.03 0.38 -0.75 4.52 3.95 2cw3A1 MET 121 HB2 -0.07 0.09 0.11 -0.04 2.15 2.23 2cw3A1 MET 121 HB3 -0.07 -0.06 -0.02 -0.04 2.03 1.84 2cw3A1 MET 121 HG2 -0.01 0.26 -0.03 -0.04 2.63 2.81 2cw3A1 MET 121 HG3 -0.08 -0.04 -0.07 -0.04 2.56 2.32 2cw3A1 MET 121 HE3 -0.06 0.02 0.01 -0.04 2.10 2.03 2cw3A1 ARG 122 H -0.06 0.51 -0.10 -0.55 8.46 8.25 2cw3A1 ARG 122 HA -0.05 0.00 0.46 -0.75 4.34 3.99 2cw3A1 ARG 122 HB2 -0.02 0.12 0.20 -0.04 1.90 2.15 2cw3A1 ARG 122 HB3 -0.02 0.13 0.22 -0.04 1.80 2.08 2cw3A1 ARG 122 HG2 -0.00 -0.01 -0.15 -0.04 1.67 1.46 2cw3A1 ARG 122 HG3 -0.01 -0.04 0.03 -0.04 1.67 1.61 2cw3A1 ARG 122 HD2 0.03 0.01 0.00 -0.04 3.22 3.21 2cw3A1 ARG 122 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.16 2cw3A1 LYS 123 H -0.05 0.68 -0.08 -0.55 8.42 8.41 2cw3A1 LYS 123 HA -0.02 0.01 0.40 -0.75 4.32 3.96 2cw3A1 LYS 123 HB2 0.03 0.01 0.07 -0.04 1.87 1.93 2cw3A1 LYS 123 HB3 -0.03 0.08 0.05 -0.04 1.79 1.85 2cw3A1 LYS 123 HG2 0.01 -0.00 -0.28 -0.04 1.46 1.15 2cw3A1 LYS 123 HG3 0.04 -0.04 -0.01 -0.04 1.46 1.40 2cw3A1 LYS 123 HD2 0.12 -0.01 -0.25 -0.04 1.69 1.51 2cw3A1 LYS 123 HD3 0.13 -0.14 -0.40 -0.04 1.68 1.23 2cw3A1 LYS 123 HE2 0.10 0.00 -0.03 -0.04 2.99 3.03 2cw3A1 LYS 123 HE3 0.14 0.30 -0.03 -0.04 2.99 3.37 2cw3A1 ALA 124 H -0.29 0.38 -0.48 -0.55 8.40 7.47 2cw3A1 ALA 124 HA -0.22 0.04 0.29 -0.75 4.34 3.70 2cw3A1 ALA 124 HB3 -0.69 -0.02 0.02 -0.04 1.41 0.68 2cw3A1 THR 125 H -0.16 0.46 -0.16 -0.55 8.28 7.87 2cw3A1 THR 125 HA -0.12 0.07 0.63 -0.75 4.39 4.21 2cw3A1 THR 125 HB -0.07 -0.09 0.03 -0.04 4.32 4.15 2cw3A1 THR 125 HG23 -0.12 -0.01 -0.01 -0.04 1.22 1.04 2cw3A1 ALA 126 H -0.06 0.33 -0.19 -0.55 8.40 7.93 2cw3A1 ALA 126 HA 0.02 0.03 0.38 -0.75 4.34 4.02 2cw3A1 ALA 126 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 2cw3A1 LEU 127 H -0.04 0.19 -0.48 -0.55 8.37 7.50 2cw3A1 LEU 127 HA 0.03 -0.07 0.26 -0.75 4.35 3.82 2cw3A1 LEU 127 HB2 -0.02 0.09 0.01 -0.04 1.64 1.68 2cw3A1 LEU 127 HB3 -0.07 0.08 -0.05 -0.04 1.64 1.56 2cw3A1 LEU 127 HG 0.03 -0.05 -0.15 -0.04 1.64 1.43 2cw3A1 LEU 127 HD13 0.04 -0.01 -0.16 -0.04 0.93 0.76 2cw3A1 LEU 127 HD23 -0.07 0.02 -0.78 -0.04 0.89 0.02 2cw3A1 PHE 128 H 0.14 0.05 0.17 -0.55 8.34 8.15 2cw3A1 PHE 128 HA -0.06 0.14 0.67 -0.75 4.62 4.62 2cw3A1 PHE 128 HB2 -0.03 0.12 0.11 -0.04 3.15 3.31 2cw3A1 PHE 128 HB3 -0.04 -0.07 0.13 -0.04 3.06 3.04 2cw3A1 PHE 128 HD2 -0.04 0.03 -0.07 -0.04 7.28 7.17 2cw3A1 PHE 128 HE2 -0.03 -0.02 -0.01 -0.04 7.38 7.28 2cw3A1 PHE 128 HZ -0.03 -0.03 0.00 -0.04 7.32 7.22 2cw3A1 GLY 129 H -0.66 0.18 0.18 -0.55 8.43 7.58 2cw3A1 GLY 129 HA2 -0.50 -0.03 0.32 -0.51 4.01 3.29 2cw3A1 GLY 129 HA3 -0.29 0.12 0.76 -0.51 4.01 4.09 2cw3A1 SER 130 H -0.44 0.11 0.18 -0.55 8.46 7.76 2cw3A1 SER 130 HA -0.84 0.13 0.77 -0.75 4.49 3.80 2cw3A1 SER 130 HB2 -1.05 -0.03 0.23 -0.04 3.95 3.05 2cw3A1 SER 130 HB3 -3.23 0.04 0.11 -0.04 3.93 0.82 2cw3A1 GLY 131 H -0.47 0.23 0.00 -0.55 8.43 7.64 2cw3A1 GLY 131 HA2 0.21 0.03 0.52 -0.51 4.01 4.26 2cw3A1 GLY 131 HA3 0.01 0.14 0.31 -0.51 4.01 3.97 2cw3A1 TRP 132 H 0.36 0.61 0.32 -0.55 7.97 8.70 2cw3A1 TRP 132 HA -0.16 0.12 0.93 -0.75 4.62 4.75 2cw3A1 TRP 132 HB2 0.39 -0.02 -0.08 -0.04 3.23 3.47 2cw3A1 TRP 132 HB3 -0.68 0.03 -0.10 -0.04 3.23 2.44 2cw3A1 TRP 132 HD1 0.32 -0.03 -0.47 -0.04 7.22 7.01 2cw3A1 TRP 132 HE1 0.24 0.36 0.01 -0.04 10.20 10.76 2cw3A1 TRP 132 HE3 -0.66 0.01 -0.29 -0.04 7.59 6.61 2cw3A1 TRP 132 HZ2 -0.71 0.01 -0.03 -0.04 7.44 6.67 2cw3A1 TRP 132 HZ3 -0.79 0.04 -0.20 -0.04 7.13 6.14 2cw3A1 TRP 132 HH2 -1.90 0.01 -0.17 -0.04 7.19 5.09 2cw3A1 ILE 133 H -0.14 0.47 0.29 -0.55 8.25 8.32 2cw3A1 ILE 133 HA 0.19 0.29 1.03 -0.75 4.18 4.94 2cw3A1 ILE 133 HB 0.03 -0.06 0.10 -0.04 1.89 1.92 2cw3A1 ILE 133 HG12 -0.11 -0.07 -0.21 -0.04 1.49 1.06 2cw3A1 ILE 133 HG13 -0.25 0.02 -0.07 -0.04 1.21 0.87 2cw3A1 ILE 133 HG23 0.12 0.00 -0.16 -0.04 0.93 0.85 2cw3A1 ILE 133 HD13 -0.02 0.03 -0.20 -0.04 0.88 0.66 2cw3A1 TRP 134 H 0.46 0.78 0.34 -0.55 7.97 9.01 2cw3A1 TRP 134 HA 0.23 0.35 1.17 -0.75 4.62 5.61 2cw3A1 TRP 134 HB2 0.11 -0.10 -0.05 -0.04 3.23 3.14 2cw3A1 TRP 134 HB3 0.10 0.08 -0.03 -0.04 3.23 3.33 2cw3A1 TRP 134 HD1 0.17 0.18 -0.30 -0.04 7.22 7.23 2cw3A1 TRP 134 HE1 0.20 0.04 -0.21 -0.04 10.20 10.19 2cw3A1 TRP 134 HE3 0.11 0.06 -0.09 -0.04 7.59 7.63 2cw3A1 TRP 134 HZ2 -0.53 0.17 -0.07 -0.04 7.44 6.96 2cw3A1 TRP 134 HZ3 -0.04 0.04 -0.15 -0.04 7.13 6.94 2cw3A1 TRP 134 HH2 -0.37 0.01 -0.10 -0.04 7.19 6.68 2cw3A1 LEU 135 H -0.35 0.27 0.19 -0.55 8.37 7.93 2cw3A1 LEU 135 HA 0.03 0.24 0.94 -0.75 4.35 4.80 2cw3A1 LEU 135 HB2 -1.15 0.00 0.08 -0.04 1.64 0.53 2cw3A1 LEU 135 HB3 -1.22 -0.10 0.18 -0.04 1.64 0.46 2cw3A1 LEU 135 HG 0.02 0.03 -0.24 -0.04 1.64 1.40 2cw3A1 LEU 135 HD13 0.27 0.05 -0.01 -0.04 0.93 1.20 2cw3A1 LEU 135 HD23 0.16 -0.01 -0.10 -0.04 0.89 0.90 2cw3A1 VAL 136 H 0.17 0.80 0.25 -0.55 8.24 8.92 2cw3A1 VAL 136 HA 0.16 0.28 0.81 -0.75 4.13 4.62 2cw3A1 VAL 136 HB 0.08 -0.01 -0.35 -0.04 2.12 1.79 2cw3A1 VAL 136 HG13 0.12 -0.00 -0.39 -0.04 0.97 0.65 2cw3A1 VAL 136 HG23 0.07 -0.01 -0.35 -0.04 0.95 0.61 2cw3A1 TRP 137 H 0.27 0.67 0.15 -0.55 7.97 8.52 2cw3A1 TRP 137 HA 0.05 0.14 0.79 -0.75 4.62 4.85 2cw3A1 TRP 137 HB2 0.04 -0.00 -0.03 -0.04 3.23 3.20 2cw3A1 TRP 137 HB3 0.02 0.09 0.13 -0.04 3.23 3.43 2cw3A1 TRP 137 HD1 0.01 -0.02 -0.12 -0.04 7.22 7.05 2cw3A1 TRP 137 HE1 0.00 0.01 -0.11 -0.04 10.20 10.06 2cw3A1 TRP 137 HE3 0.04 -0.02 -0.23 -0.04 7.59 7.35 2cw3A1 TRP 137 HZ2 0.00 0.03 -0.06 -0.04 7.44 7.38 2cw3A1 TRP 137 HZ3 0.01 -0.03 -0.14 -0.04 7.13 6.93 2cw3A1 TRP 137 HH2 -0.00 0.11 -0.22 -0.04 7.19 7.03 2cw3A1 ASP 138 H -0.48 0.78 0.12 -0.55 8.40 8.27 2cw3A1 ASP 138 HA -0.20 0.04 0.59 -0.75 4.63 4.30 2cw3A1 ASP 138 HB2 -0.19 0.03 -0.05 -0.04 2.71 2.46 2cw3A1 ASP 138 HB3 -0.40 0.09 0.11 -0.04 2.70 2.46 2cw3A1 THR 139 H -0.13 0.59 0.29 -0.55 8.28 8.49 2cw3A1 THR 139 HA -0.08 0.07 0.37 -0.75 4.39 3.99 2cw3A1 THR 139 HB 0.10 -0.01 0.06 -0.04 4.32 4.43 2cw3A1 THR 139 HG23 0.26 0.04 0.09 -0.04 1.22 1.57 2cw3A1 ARG 140 H -0.10 0.11 -0.03 -0.55 8.46 7.89 2cw3A1 ARG 140 HA -0.05 0.08 0.44 -0.75 4.34 4.06 2cw3A1 ARG 140 HB2 -0.08 -0.03 0.01 -0.04 1.90 1.75 2cw3A1 ARG 140 HB3 -0.06 0.03 0.01 -0.04 1.80 1.74 2cw3A1 ARG 140 HG2 -0.05 0.02 0.09 -0.04 1.67 1.69 2cw3A1 ARG 140 HG3 -0.04 0.03 0.02 -0.04 1.67 1.65 2cw3A1 ARG 140 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 2cw3A1 ARG 140 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15 2cw3A1 GLU 141 H -0.24 0.06 -0.60 -0.55 8.60 7.28 2cw3A1 GLU 141 HA -0.12 0.25 0.83 -0.75 4.29 4.50 2cw3A1 GLU 141 HB2 -0.23 -0.01 -0.09 -0.04 2.09 1.72 2cw3A1 GLU 141 HB3 -0.16 0.03 0.02 -0.04 1.99 1.85 2cw3A1 GLU 141 HG2 -0.11 -0.13 -0.26 -0.04 2.34 1.80 2cw3A1 GLU 141 HG3 -0.11 -0.00 -0.10 -0.04 2.34 2.09 2cw3A1 ARG 142 H -0.35 0.19 -0.13 -0.55 8.46 7.62 2cw3A1 ARG 142 HA -0.63 -0.01 0.33 -0.75 4.34 3.28 2cw3A1 ARG 142 HB2 -0.04 0.11 -0.10 -0.04 1.90 1.82 2cw3A1 ARG 142 HB3 0.16 -0.06 0.18 -0.04 1.80 2.03 2cw3A1 ARG 142 HG2 0.28 -0.01 0.04 -0.04 1.67 1.93 2cw3A1 ARG 142 HG3 0.03 0.10 -0.10 -0.04 1.67 1.66 2cw3A1 ARG 142 HD2 0.08 -0.01 -0.03 -0.04 3.22 3.22 2cw3A1 ARG 142 HD3 0.09 -0.01 -0.01 -0.04 3.22 3.25 2cw3A1 ARG 143 H -1.44 0.31 0.05 -0.55 8.46 6.83 2cw3A1 ARG 143 HA -0.30 0.03 0.43 -0.75 4.34 3.75 2cw3A1 ARG 143 HB2 -0.22 -0.01 0.09 -0.04 1.90 1.72 2cw3A1 ARG 143 HB3 -0.23 0.25 -0.07 -0.04 1.80 1.71 2cw3A1 ARG 143 HG2 -0.27 0.03 -0.35 -0.04 1.67 1.04 2cw3A1 ARG 143 HG3 -0.31 -0.12 -0.25 -0.04 1.67 0.95 2cw3A1 ARG 143 HD2 -0.21 0.04 -0.09 -0.04 3.22 2.92 2cw3A1 ARG 143 HD3 -0.22 0.02 -0.04 -0.04 3.22 2.94 2cw3A1 LEU 144 H 0.08 0.14 0.12 -0.55 8.37 8.16 2cw3A1 LEU 144 HA 0.21 0.21 0.78 -0.75 4.35 4.80 2cw3A1 LEU 144 HB2 0.25 -0.01 0.02 -0.04 1.64 1.86 2cw3A1 LEU 144 HB3 0.43 0.02 0.04 -0.04 1.64 2.09 2cw3A1 LEU 144 HG 0.41 -0.02 -0.04 -0.04 1.64 1.95 2cw3A1 LEU 144 HD13 0.38 -0.00 -0.15 -0.04 0.93 1.12 2cw3A1 LEU 144 HD23 0.49 -0.00 -0.10 -0.04 0.89 1.24 2cw3A1 ASP 145 H 0.24 0.62 0.38 -0.55 8.40 9.09 2cw3A1 ASP 145 HA 0.40 0.09 0.42 -0.75 4.63 4.79 2cw3A1 ASP 145 HB2 0.01 0.07 -0.38 -0.04 2.71 2.36 2cw3A1 ASP 145 HB3 0.10 -0.07 -0.15 -0.04 2.70 2.54 2cw3A1 LEU 146 H 0.43 0.24 0.15 -0.55 8.37 8.63 2cw3A1 LEU 146 HA 0.26 0.32 1.04 -0.75 4.35 5.22 2cw3A1 LEU 146 HB2 0.24 -0.01 0.06 -0.04 1.64 1.90 2cw3A1 LEU 146 HB3 0.24 0.03 -0.04 -0.04 1.64 1.83 2cw3A1 LEU 146 HG 0.27 -0.09 -0.24 -0.04 1.64 1.54 2cw3A1 LEU 146 HD13 -0.28 0.00 -0.14 -0.04 0.93 0.47 2cw3A1 LEU 146 HD23 0.25 0.02 -0.08 -0.04 0.89 1.04 2cw3A1 VAL 147 H 0.29 0.68 0.31 -0.55 8.24 8.98 2cw3A1 VAL 147 HA 0.17 0.16 0.91 -0.75 4.13 4.63 2cw3A1 VAL 147 HB 0.14 -0.03 -0.26 -0.04 2.12 1.93 2cw3A1 VAL 147 HG13 0.19 -0.00 -0.22 -0.04 0.97 0.90 2cw3A1 VAL 147 HG23 0.09 0.05 -0.04 -0.04 0.95 1.02 2cw3A1 GLY 148 H 0.16 0.17 0.15 -0.55 8.43 8.37 2cw3A1 GLY 148 HA2 0.28 0.37 1.05 -0.51 4.01 5.21 2cw3A1 GLY 148 HA3 0.16 0.02 0.32 -0.51 4.01 3.99 2cw3A1 THR 149 H 0.44 0.64 0.29 -0.55 8.28 9.10 2cw3A1 THR 149 HA 0.21 0.14 0.66 -0.75 4.39 4.65 2cw3A1 THR 149 HB 0.33 -0.09 -0.30 -0.04 4.32 4.22 2cw3A1 THR 149 HG23 0.11 -0.04 -0.44 -0.04 1.22 0.81 2cw3A1 LYS 150 H 0.20 0.12 0.08 -0.55 8.42 8.26 2cw3A1 LYS 150 HA 0.20 0.25 1.04 -0.75 4.32 5.05 2cw3A1 LYS 150 HB2 0.07 0.06 0.13 -0.04 1.87 2.10 2cw3A1 LYS 150 HB3 0.08 0.04 -0.00 -0.04 1.79 1.87 2cw3A1 LYS 150 HG2 0.03 0.04 0.02 -0.04 1.46 1.51 2cw3A1 LYS 150 HG3 0.02 -0.05 0.10 -0.04 1.46 1.49 2cw3A1 LYS 150 HD2 0.31 -0.13 -0.13 -0.04 1.69 1.70 2cw3A1 LYS 150 HD3 0.15 0.03 -0.13 -0.04 1.68 1.68 2cw3A1 LYS 150 HE2 0.00 0.04 -0.00 -0.04 2.99 2.98 2cw3A1 LYS 150 HE3 -0.27 0.01 0.01 -0.04 2.99 2.70 2cw3A1 ASP 151 H 0.12 0.90 0.28 -0.55 8.40 9.16 2cw3A1 ASP 151 HA 0.38 -0.02 0.29 -0.75 4.63 4.52 2cw3A1 ASP 151 HB2 0.40 -0.08 0.02 -0.04 2.71 3.01 2cw3A1 ASP 151 HB3 0.39 0.02 0.08 -0.04 2.70 3.16 2cw3A1 ALA 152 H 0.42 0.08 0.25 -0.55 8.40 8.61 2cw3A1 ALA 152 HA 0.28 0.23 0.75 -0.75 4.34 4.85 2cw3A1 ALA 152 HB3 -0.07 -0.02 0.05 -0.04 1.41 1.32 2cw3A1 HIS 153 H 0.49 0.46 0.09 -0.55 8.41 8.91 2cw3A1 HIS 153 HA 0.32 0.08 0.55 -0.75 4.63 4.83 2cw3A1 HIS 153 HB2 0.22 -0.00 0.07 -0.04 3.26 3.51 2cw3A1 HIS 153 HB3 0.14 -0.02 0.06 -0.04 3.20 3.34 2cw3A1 HIS 153 HD2 0.26 0.03 0.07 -0.04 6.97 7.29 2cw3A1 HIS 153 HE1 -0.15 0.01 0.02 -0.04 7.75 7.58 2cw3A1 SER 154 H 0.11 0.22 0.15 -0.55 8.46 8.40 2cw3A1 SER 154 HA -0.39 0.21 0.45 -0.75 4.49 4.01 2cw3A1 SER 154 HB2 -1.05 0.05 0.08 -0.04 3.95 2.99 2cw3A1 SER 154 HB3 -0.10 0.26 -0.32 -0.04 3.93 3.73 2cw3A1 PRO 155 HA -0.23 0.05 0.57 -0.51 4.44 4.33 2cw3A1 PRO 155 HB2 -0.37 0.05 0.02 -0.04 2.28 1.94 2cw3A1 PRO 155 HB3 -0.20 0.15 -0.05 -0.04 2.02 1.87 2cw3A1 PRO 155 HG2 -0.57 0.07 -0.09 -0.04 2.03 1.40 2cw3A1 PRO 155 HG3 -0.41 0.04 -0.10 -0.04 2.03 1.52 2cw3A1 PRO 155 HD2 -2.68 0.14 0.12 -0.04 3.68 1.21 2cw3A1 PRO 155 HD3 -1.80 0.16 -0.06 -0.04 3.65 1.91 2cw3A1 LEU 156 H -0.37 0.12 -0.19 -0.55 8.37 7.39 2cw3A1 LEU 156 HA -0.15 0.13 0.42 -0.75 4.35 3.99 2cw3A1 LEU 156 HB2 -0.30 0.05 0.05 -0.04 1.64 1.39 2cw3A1 LEU 156 HB3 -0.33 -0.04 -0.00 -0.04 1.64 1.22 2cw3A1 LEU 156 HG -0.25 0.04 -0.22 -0.04 1.64 1.17 2cw3A1 LEU 156 HD13 -0.17 0.01 -0.00 -0.04 0.93 0.72 2cw3A1 LEU 156 HD23 -0.91 -0.01 -0.04 -0.04 0.89 -0.12 2cw3A1 SER 157 H -0.11 -0.03 -0.21 -0.55 8.46 7.56 2cw3A1 SER 157 HA 0.01 0.27 0.41 -0.75 4.49 4.43 2cw3A1 SER 157 HB2 0.24 0.12 0.16 -0.04 3.95 4.42 2cw3A1 SER 157 HB3 0.19 -0.06 0.08 -0.04 3.93 4.09 2cw3A1 GLU 158 H -0.06 0.25 -0.32 -0.55 8.60 7.92 2cw3A1 GLU 158 HA 0.00 0.11 0.65 -0.75 4.29 4.30 2cw3A1 GLU 158 HB2 -0.06 -0.03 0.11 -0.04 2.09 2.06 2cw3A1 GLU 158 HB3 -0.03 -0.03 0.04 -0.04 1.99 1.93 2cw3A1 GLU 158 HG2 0.00 0.08 -0.05 -0.04 2.34 2.34 2cw3A1 GLU 158 HG3 -0.01 -0.02 -0.02 -0.04 2.34 2.25 2cw3A1 ASP 159 H -0.07 0.42 -0.21 -0.55 8.40 8.00 2cw3A1 ASP 159 HA -0.05 -0.01 0.33 -0.75 4.63 4.14 2cw3A1 ASP 159 HB2 -0.04 0.21 -0.15 -0.04 2.71 2.68 2cw3A1 ASP 159 HB3 -0.03 0.11 -0.32 -0.04 2.70 2.41 2cw3A1 ALA 160 H -0.05 0.05 -0.22 -0.55 8.40 7.64 2cw3A1 ALA 160 HA -0.03 0.26 0.84 -0.75 4.34 4.66 2cw3A1 ALA 160 HB3 -0.03 0.02 0.04 -0.04 1.41 1.40 2cw3A1 GLY 161 H -0.03 0.19 -0.27 -0.55 8.43 7.78 2cw3A1 GLY 161 HA2 -0.01 0.07 0.28 -0.51 4.01 3.85 2cw3A1 GLY 161 HA3 -0.03 0.11 0.70 -0.51 4.01 4.29 2cw3A1 LYS 162 H -0.04 0.03 -0.31 -0.55 8.42 7.55 2cw3A1 LYS 162 HA -0.02 0.19 0.78 -0.75 4.32 4.51 2cw3A1 ILE 163 H 0.11 0.65 0.26 -0.55 8.25 8.72 2cw3A1 ILE 163 HA 0.04 0.12 0.62 -0.75 4.18 4.21 2cw3A1 ILE 163 HB 0.25 -0.06 0.21 -0.04 1.89 2.24 2cw3A1 ILE 163 HG12 0.08 -0.05 -0.10 -0.04 1.49 1.37 2cw3A1 ILE 163 HG13 0.18 0.03 0.05 -0.04 1.21 1.44 2cw3A1 ILE 163 HG23 0.08 0.06 -0.07 -0.04 0.93 0.96 2cw3A1 ILE 163 HD13 0.14 0.01 0.01 -0.04 0.88 1.00 2cw3A1 PRO 164 HA 0.20 0.04 0.48 -0.51 4.44 4.65 2cw3A1 PRO 164 HB2 0.36 0.08 -0.10 -0.04 2.28 2.58 2cw3A1 PRO 164 HB3 0.08 -0.05 0.03 -0.04 2.02 2.05 2cw3A1 PRO 164 HG2 0.17 0.08 0.07 -0.04 2.03 2.30 2cw3A1 PRO 164 HG3 -0.00 -0.12 0.03 -0.04 2.03 1.90 2cw3A1 PRO 164 HD2 0.02 0.10 0.23 -0.04 3.68 3.99 2cw3A1 PRO 164 HD3 -0.08 0.16 0.12 -0.04 3.65 3.80 2cw3A1 LEU 165 H 0.19 0.57 0.41 -0.55 8.37 9.00 2cw3A1 LEU 165 HA 0.03 0.24 1.01 -0.75 4.35 4.88 2cw3A1 LEU 165 HB2 -0.01 -0.08 0.01 -0.04 1.64 1.52 2cw3A1 LEU 165 HB3 0.05 0.04 0.07 -0.04 1.64 1.75 2cw3A1 LEU 165 HG 0.15 -0.01 -0.21 -0.04 1.64 1.52 2cw3A1 LEU 165 HD13 0.17 -0.02 -0.23 -0.04 0.93 0.81 2cw3A1 LEU 165 HD23 0.08 0.05 -0.34 -0.04 0.89 0.64 2cw3A1 PHE 166 H 0.10 0.24 0.34 -0.55 8.34 8.47 2cw3A1 PHE 166 HA 0.30 0.21 0.41 -0.75 4.62 4.79 2cw3A1 PHE 166 HB2 0.09 0.08 0.17 -0.04 3.15 3.44 2cw3A1 PHE 166 HB3 0.06 0.07 -0.09 -0.04 3.06 3.06 2cw3A1 PHE 166 HD2 -0.06 0.07 -0.48 -0.04 7.28 6.77 2cw3A1 PHE 166 HE2 -0.04 -0.01 -0.17 -0.04 7.38 7.12 2cw3A1 PHE 166 HZ 0.07 -0.01 -0.12 -0.04 7.32 7.22 2cw3A1 THR 167 H 0.37 0.33 0.10 -0.55 8.28 8.53 2cw3A1 THR 167 HA 0.07 0.31 0.84 -0.75 4.39 4.85 2cw3A1 THR 167 HB -0.88 -0.03 -0.27 -0.04 4.32 3.11 2cw3A1 THR 167 HG23 -0.23 -0.00 -0.25 -0.04 1.22 0.70 2cw3A1 CYS 168 H -0.16 0.54 0.26 -0.55 8.50 8.59 2cw3A1 CYS 168 HA -0.52 0.21 0.98 -0.75 4.58 4.50 2cw3A1 CYS 168 HB2 -2.56 0.04 -0.06 -0.04 2.97 0.35 2cw3A1 CYS 168 HB3 -0.49 -0.06 0.11 -0.04 2.97 2.49 2cw3A1 ASP 169 H -0.70 0.20 0.07 -0.55 8.40 7.42 2cw3A1 ASP 169 HA -1.24 0.06 0.64 -0.75 4.63 3.34 2cw3A1 ASP 169 HB2 -1.71 0.06 0.10 -0.04 2.71 1.12 2cw3A1 ASP 169 HB3 -0.92 0.01 0.13 -0.04 2.70 1.89 2cw3A1 VAL 170 H -0.66 0.48 0.43 -0.55 8.24 7.94 2cw3A1 VAL 170 HA -0.08 0.21 0.89 -0.75 4.13 4.40 2cw3A1 VAL 170 HB -0.22 -0.02 -0.15 -0.04 2.12 1.69 2cw3A1 VAL 170 HG13 -0.13 -0.01 -0.00 -0.04 0.97 0.78 2cw3A1 VAL 170 HG23 -0.17 0.01 -0.16 -0.04 0.95 0.60 2cw3A1 TRP 171 H -0.35 0.08 0.06 -0.55 7.97 7.22 2cw3A1 TRP 171 HA -0.47 0.06 0.68 -0.75 4.62 4.14 2cw3A1 TRP 171 HB2 -1.10 0.02 0.11 -0.04 3.23 2.21 2cw3A1 TRP 171 HB3 -1.12 -0.14 0.05 -0.04 3.23 1.99 2cw3A1 TRP 171 HD1 -1.06 0.18 0.13 -0.04 7.22 6.43 2cw3A1 TRP 171 HE1 0.06 0.44 -0.04 -0.04 10.20 10.62 2cw3A1 TRP 171 HE3 -0.15 -0.10 0.03 -0.04 7.59 7.33 2cw3A1 TRP 171 HZ2 0.17 -0.04 -0.14 -0.04 7.44 7.39 2cw3A1 TRP 171 HZ3 0.14 0.00 0.00 -0.04 7.13 7.23 2cw3A1 TRP 171 HH2 0.16 0.01 -0.03 -0.04 7.19 7.29 2cw3A1 GLU 172 H -0.37 0.17 0.19 -0.55 8.60 8.03 2cw3A1 GLU 172 HA -1.10 0.18 0.32 -0.75 4.29 2.94 2cw3A1 GLU 172 HB2 -0.33 -0.03 0.11 -0.04 2.09 1.80 2cw3A1 GLU 172 HB3 -0.40 -0.03 0.02 -0.04 1.99 1.54 2cw3A1 GLU 172 HG2 -0.13 0.06 0.03 -0.04 2.34 2.27 2cw3A1 GLU 172 HG3 -0.25 0.08 0.09 -0.04 2.34 2.22 2cw3A1 HIS 173 H -0.42 0.08 -0.29 -0.55 8.41 7.24 2cw3A1 HIS 173 HA -0.21 0.02 0.41 -0.75 4.63 4.10 2cw3A1 HIS 173 HB2 -0.32 0.02 0.05 -0.04 3.26 2.97 2cw3A1 HIS 173 HB3 -0.22 0.00 0.05 -0.04 3.20 2.99 2cw3A1 HIS 173 HD2 -1.24 0.07 -0.42 -0.04 6.97 5.33 2cw3A1 HIS 173 HE1 -0.79 0.06 -0.01 -0.04 7.75 6.96 2cw3A1 ALA 174 H -0.56 0.49 -0.44 -0.55 8.40 7.34 2cw3A1 ALA 174 HA -0.19 0.04 0.41 -0.75 4.34 3.84 2cw3A1 ALA 174 HB3 -0.20 0.04 0.01 -0.04 1.41 1.22 2cw3A1 TYR 175 H -0.65 0.29 -0.24 -0.55 8.29 7.14 2cw3A1 TYR 175 HA -0.06 0.21 1.01 -0.75 4.56 4.97 2cw3A1 TYR 175 HB2 -0.22 -0.07 0.05 -0.04 3.06 2.77 2cw3A1 TYR 175 HB3 -1.64 0.09 -0.16 -0.04 2.98 1.23 2cw3A1 TYR 175 HD2 -0.51 -0.01 -0.27 -0.04 7.15 6.32 2cw3A1 TYR 175 HE2 -0.12 0.14 -0.17 -0.04 6.85 6.66 2cw3A1 TYR 176 H -0.19 0.44 0.12 -0.55 8.29 8.11 2cw3A1 TYR 176 HA 0.00 0.10 0.21 -0.75 4.56 4.12 2cw3A1 TYR 176 HB2 -0.33 0.25 0.08 -0.04 3.06 3.01 2cw3A1 TYR 176 HB3 -0.13 -0.04 -0.01 -0.04 2.98 2.76 2cw3A1 TYR 176 HD2 -0.10 0.06 -0.13 -0.04 7.15 6.93 2cw3A1 TYR 176 HE2 0.03 0.04 -0.15 -0.04 6.85 6.73 2cw3A1 LEU 177 H 0.07 0.15 -0.06 -0.55 8.37 7.98 2cw3A1 LEU 177 HA 0.03 0.09 0.51 -0.75 4.35 4.22 2cw3A1 LEU 177 HB2 0.08 0.00 0.03 -0.04 1.64 1.71 2cw3A1 LEU 177 HB3 0.07 -0.01 -0.12 -0.04 1.64 1.54 2cw3A1 LEU 177 HG 0.02 0.01 -0.01 -0.04 1.64 1.63 2cw3A1 LEU 177 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 2cw3A1 LEU 177 HD23 0.03 -0.01 -0.12 -0.04 0.89 0.74 2cw3A1 ASP 178 H 0.08 0.19 -0.44 -0.55 8.40 7.69 2cw3A1 ASP 178 HA -0.11 0.09 0.46 -0.75 4.63 4.31 2cw3A1 ASP 178 HB2 0.31 0.14 0.14 -0.04 2.71 3.26 2cw3A1 ASP 178 HB3 -0.31 0.10 0.04 -0.04 2.70 2.49 2cw3A1 TYR 179 H 0.14 0.49 0.18 -0.55 8.29 8.55 2cw3A1 TYR 179 HA -0.04 0.20 0.93 -0.75 4.56 4.89 2cw3A1 TYR 179 HB2 0.03 0.05 -0.07 -0.04 3.06 3.03 2cw3A1 TYR 179 HB3 -0.07 -0.02 0.09 -0.04 2.98 2.94 2cw3A1 TYR 179 HD2 0.08 -0.03 -0.01 -0.04 7.15 7.15 2cw3A1 TYR 179 HE2 0.16 0.07 0.01 -0.04 6.85 7.05 2cw3A1 GLN 180 H -0.22 0.28 0.06 -0.55 8.47 8.04 2cw3A1 GLN 180 HA -1.71 0.05 0.37 -0.75 4.36 2.32 2cw3A1 GLN 180 HB2 -0.04 0.08 0.07 -0.04 2.15 2.22 2cw3A1 GLN 180 HB3 -0.28 -0.07 0.21 -0.04 2.02 1.83 2cw3A1 GLN 180 HG2 -0.12 -0.04 -0.01 -0.04 2.40 2.20 2cw3A1 GLN 180 HG3 -0.43 0.16 0.06 -0.04 2.39 2.14 2cw3A1 GLN 180 HE21 -0.09 0.08 -0.26 -0.04 6.97 6.66 2cw3A1 GLN 180 HE22 -0.11 0.11 -0.09 -0.04 7.69 7.55 2cw3A1 HIS 181 H 0.28 0.14 0.20 -0.55 8.41 8.49 2cw3A1 HIS 181 HA 0.22 0.06 0.32 -0.75 4.63 4.47 2cw3A1 HIS 181 HB2 0.07 0.01 0.14 -0.04 3.26 3.44 2cw3A1 HIS 181 HB3 0.09 -0.01 0.15 -0.04 3.20 3.39 2cw3A1 HIS 181 HD2 0.02 -0.01 -0.09 -0.04 6.97 6.85 2cw3A1 HIS 181 HE1 0.00 0.03 0.03 -0.04 7.75 7.76 2cw3A1 ASP 182 H -0.39 0.50 -0.62 -0.55 8.40 7.35 2cw3A1 ASP 182 HA -0.33 0.05 0.39 -0.75 4.63 3.99 2cw3A1 ASP 182 HB2 -0.58 0.04 0.12 -0.04 2.71 2.26 2cw3A1 ASP 182 HB3 -0.10 0.06 0.24 -0.04 2.70 2.85 2cw3A1 ARG 183 H -0.19 0.54 0.22 -0.55 8.46 8.47 2cw3A1 ARG 183 HA -0.88 0.06 0.36 -0.75 4.34 3.13 2cw3A1 ARG 183 HB2 -0.31 0.07 0.11 -0.04 1.90 1.73 2cw3A1 ARG 183 HB3 -0.21 0.02 0.12 -0.04 1.80 1.69 2cw3A1 ARG 183 HG2 -0.32 -0.11 -0.04 -0.04 1.67 1.16 2cw3A1 ARG 183 HG3 -0.84 -0.01 0.02 -0.04 1.67 0.80 2cw3A1 ARG 183 HD2 -0.15 0.00 0.08 -0.04 3.22 3.11 2cw3A1 ARG 183 HD3 -0.16 0.11 0.03 -0.04 3.22 3.16 2cw3A1 ALA 184 H -0.16 0.12 -0.13 -0.55 8.40 7.69 2cw3A1 ALA 184 HA -0.13 0.10 0.36 -0.75 4.34 3.92 2cw3A1 ALA 184 HB3 -0.07 0.02 0.03 -0.04 1.41 1.35 2cw3A1 ALA 185 H -0.12 0.11 -0.30 -0.55 8.40 7.55 2cw3A1 ALA 185 HA -0.03 0.04 0.44 -0.75 4.34 4.03 2cw3A1 ALA 185 HB3 0.09 0.05 0.08 -0.04 1.41 1.59 2cw3A1 TYR 186 H -0.35 0.32 -0.20 -0.55 8.29 7.51 2cw3A1 TYR 186 HA -1.19 0.07 0.41 -0.75 4.56 3.10 2cw3A1 TYR 186 HB2 -0.83 -0.03 0.07 -0.04 3.06 2.23 2cw3A1 TYR 186 HB3 -0.66 0.11 0.19 -0.04 2.98 2.58 2cw3A1 TYR 186 HD2 -0.27 0.04 -0.02 -0.04 7.15 6.86 2cw3A1 TYR 186 HE2 0.02 0.06 -0.08 -0.04 6.85 6.81 2cw3A1 LEU 187 H -0.20 0.68 -0.02 -0.55 8.37 8.28 2cw3A1 LEU 187 HA -0.19 -0.00 0.40 -0.75 4.35 3.80 2cw3A1 LEU 187 HB2 -0.13 0.08 0.14 -0.04 1.64 1.69 2cw3A1 LEU 187 HB3 -0.00 -0.04 -0.06 -0.04 1.64 1.50 2cw3A1 LEU 187 HG -0.31 -0.03 -0.10 -0.04 1.64 1.15 2cw3A1 LEU 187 HD13 -0.26 -0.01 -0.09 -0.04 0.93 0.53 2cw3A1 LEU 187 HD23 -0.20 0.06 -0.25 -0.04 0.89 0.46 2cw3A1 THR 188 H -0.04 0.66 -0.09 -0.55 8.28 8.27 2cw3A1 THR 188 HA 0.07 -0.02 0.34 -0.75 4.39 4.03 2cw3A1 THR 188 HB 0.02 0.05 -0.03 -0.04 4.32 4.33 2cw3A1 THR 188 HG23 0.00 -0.03 0.03 -0.04 1.22 1.18 2cw3A1 ARG 189 H -0.01 0.42 -0.34 -0.55 8.46 7.97 2cw3A1 ARG 189 HA 0.07 0.04 0.65 -0.75 4.34 4.34 2cw3A1 ARG 189 HB2 0.05 0.16 0.13 -0.04 1.90 2.20 2cw3A1 ARG 189 HB3 0.10 -0.07 0.07 -0.04 1.80 1.86 2cw3A1 ARG 189 HG2 0.06 -0.14 -0.08 -0.04 1.67 1.48 2cw3A1 ARG 189 HG3 0.07 0.33 0.11 -0.04 1.67 2.14 2cw3A1 ARG 189 HD2 0.12 -0.03 0.00 -0.04 3.22 3.27 2cw3A1 ARG 189 HD3 0.11 -0.07 -0.01 -0.04 3.22 3.21 2cw3A1 TRP 190 H 0.05 0.54 0.04 -0.55 7.97 8.06 2cw3A1 TRP 190 HA -0.16 0.04 0.44 -0.75 4.62 4.18 2cw3A1 TRP 190 HB2 -0.60 0.03 0.01 -0.04 3.23 2.63 2cw3A1 TRP 190 HB3 -0.32 0.04 0.06 -0.04 3.23 2.96 2cw3A1 TRP 190 HD1 -0.06 -0.01 -0.02 -0.04 7.22 7.09 2cw3A1 TRP 190 HE1 -0.28 0.06 -0.00 -0.04 10.20 9.94 2cw3A1 TRP 190 HE3 -0.08 0.07 -0.32 -0.04 7.59 7.22 2cw3A1 TRP 190 HZ2 -0.26 0.21 -0.10 -0.04 7.44 7.26 2cw3A1 TRP 190 HZ3 -0.81 -0.04 -0.15 -0.04 7.13 6.08 2cw3A1 TRP 190 HH2 -1.03 -0.08 -0.26 -0.04 7.19 5.78 2cw3A1 TRP 191 H 0.30 0.41 -0.43 -0.55 7.97 7.71 2cw3A1 TRP 191 HA -0.49 0.01 0.47 -0.75 4.62 3.85 2cw3A1 TRP 191 HB2 0.00 0.14 0.10 -0.04 3.23 3.43 2cw3A1 TRP 191 HB3 -0.07 0.03 0.02 -0.04 3.23 3.16 2cw3A1 TRP 191 HD1 -0.95 0.03 -0.07 -0.04 7.22 6.19 2cw3A1 TRP 191 HE1 -0.49 -0.03 -0.08 -0.04 10.20 9.56 2cw3A1 TRP 191 HE3 0.01 0.06 -0.12 -0.04 7.59 7.51 2cw3A1 TRP 191 HZ2 0.23 -0.04 -0.07 -0.04 7.44 7.52 2cw3A1 TRP 191 HZ3 0.05 -0.03 -0.05 -0.04 7.13 7.05 2cw3A1 TRP 191 HH2 0.03 -0.09 0.01 -0.04 7.19 7.10 2cw3A1 SER 192 H 0.05 0.27 -0.22 -0.55 8.46 8.02 2cw3A1 SER 192 HA -0.04 -0.01 0.38 -0.75 4.49 4.06 2cw3A1 SER 192 HB2 -0.01 -0.07 0.14 -0.04 3.95 3.96 2cw3A1 SER 192 HB3 0.05 -0.04 0.16 -0.04 3.93 4.05 2cw3A1 LEU 193 H -0.56 0.33 -0.86 -0.55 8.37 6.74 2cw3A1 LEU 193 HA -0.35 0.15 0.70 -0.75 4.35 4.10 2cw3A1 LEU 193 HB2 -0.90 0.20 0.11 -0.04 1.64 1.01 2cw3A1 LEU 193 HB3 -0.51 -0.12 0.12 -0.04 1.64 1.09 2cw3A1 LEU 193 HG -0.22 0.05 -0.08 -0.04 1.64 1.35 2cw3A1 LEU 193 HD13 -0.09 -0.05 -0.02 -0.04 0.93 0.73 2cw3A1 LEU 193 HD23 -0.16 0.01 -0.04 -0.04 0.89 0.67 2cw3A1 ILE 194 H -0.98 0.41 -0.06 -0.55 8.25 7.08 2cw3A1 ILE 194 HA -1.21 0.23 0.32 -0.75 4.18 2.77 2cw3A1 ILE 194 HB -1.64 0.03 0.16 -0.04 1.89 0.40 2cw3A1 ILE 194 HG12 -2.20 -0.04 0.01 -0.04 1.49 -0.78 2cw3A1 ILE 194 HG13 -2.07 0.13 0.13 -0.04 1.21 -0.64 2cw3A1 ILE 194 HG23 -2.37 -0.06 -0.25 -0.04 0.93 -1.78 2cw3A1 ILE 194 HD13 -2.03 -0.02 0.03 -0.04 0.88 -1.18 2cw3A1 ASN 195 H -0.55 0.78 0.15 -0.55 8.53 8.36 2cw3A1 ASN 195 HA -0.21 0.17 0.76 -0.75 4.76 4.73 2cw3A1 ASN 195 HB2 -0.18 0.10 -0.33 -0.04 2.88 2.42 2cw3A1 ASN 195 HB3 -0.07 0.06 0.19 -0.04 2.79 2.92 2cw3A1 ASN 195 HD21 0.02 -0.07 0.11 -0.04 7.03 7.06 2cw3A1 ASN 195 HD22 -0.06 0.21 -0.02 -0.04 7.74 7.83 2cw3A1 TRP 196 H -0.13 0.62 0.05 -0.55 7.97 7.96 2cw3A1 TRP 196 HA -0.01 -0.01 0.32 -0.75 4.62 4.17 2cw3A1 TRP 196 HB2 -0.11 0.23 -0.19 -0.04 3.23 3.12 2cw3A1 TRP 196 HB3 -0.08 -0.15 -0.05 -0.04 3.23 2.91 2cw3A1 TRP 196 HD1 -0.24 0.34 0.02 -0.04 7.22 7.30 2cw3A1 TRP 196 HE1 -0.64 0.04 0.02 -0.04 10.20 9.57 2cw3A1 TRP 196 HE3 0.03 -0.05 -0.04 -0.04 7.59 7.49 2cw3A1 TRP 196 HZ2 -1.65 0.01 -0.03 -0.04 7.44 5.73 2cw3A1 TRP 196 HZ3 0.18 -0.02 -0.09 -0.04 7.13 7.16 2cw3A1 TRP 196 HH2 0.12 -0.03 -0.07 -0.04 7.19 7.16 2cw3A1 GLU 197 H 0.16 0.29 -0.07 -0.55 8.60 8.43 2cw3A1 GLU 197 HA 0.12 0.01 0.57 -0.75 4.29 4.23 2cw3A1 GLU 197 HB2 0.10 -0.02 0.13 -0.04 2.09 2.26 2cw3A1 GLU 197 HB3 0.10 0.03 0.16 -0.04 1.99 2.24 2cw3A1 GLU 197 HG2 0.11 0.08 -0.19 -0.04 2.34 2.30 2cw3A1 GLU 197 HG3 0.08 -0.05 -0.03 -0.04 2.34 2.30 2cw3A1 PHE 198 H 0.21 0.20 -0.13 -0.55 8.34 8.06 2cw3A1 PHE 198 HA 0.05 -0.01 0.37 -0.75 4.62 4.27 2cw3A1 PHE 198 HB2 0.02 -0.02 0.18 -0.04 3.15 3.28 2cw3A1 PHE 198 HB3 -0.01 0.19 0.25 -0.04 3.06 3.44 2cw3A1 PHE 198 HD2 0.05 -0.06 0.02 -0.04 7.28 7.25 2cw3A1 PHE 198 HE2 0.09 -0.08 -0.05 -0.04 7.38 7.30 2cw3A1 PHE 198 HZ 0.09 -0.08 -0.05 -0.04 7.32 7.23 2cw3A1 ALA 199 H 0.17 0.42 -0.16 -0.55 8.40 8.28 2cw3A1 ALA 199 HA -0.03 0.27 0.34 -0.75 4.34 4.16 2cw3A1 ALA 199 HB3 0.25 -0.00 -0.03 -0.04 1.41 1.58 2cw3A1 ASP 200 H 0.11 0.47 -0.20 -0.55 8.40 8.23 2cw3A1 ASP 200 HA 0.03 -0.03 0.46 -0.75 4.63 4.34 2cw3A1 ASP 200 HB2 0.08 -0.03 0.18 -0.04 2.71 2.90 2cw3A1 ASP 200 HB3 0.06 0.13 0.25 -0.04 2.70 3.10 2cw3A1 SER 201 H -0.02 0.68 -0.08 -0.55 8.46 8.49 2cw3A1 SER 201 HA -0.04 -0.05 0.42 -0.75 4.49 4.06 2cw3A1 SER 201 HB2 -0.02 -0.09 0.10 -0.04 3.95 3.90 2cw3A1 SER 201 HB3 0.01 -0.06 0.11 -0.04 3.93 3.94 2cw3A1 ASN 202 H -0.16 0.39 -0.46 -0.55 8.53 7.75 2cw3A1 ASN 202 HA -0.10 0.08 0.78 -0.75 4.76 4.77 2cw3A1 ASN 202 HB2 -0.11 0.04 0.15 -0.04 2.88 2.92 2cw3A1 ASN 202 HB3 -0.04 0.03 0.16 -0.04 2.79 2.90 2cw3A1 ASN 202 HD21 -1.44 -0.13 -0.06 -0.04 7.03 5.36 2cw3A1 ASN 202 HD22 -0.40 0.17 0.13 -0.04 7.74 7.59 2cw3A1 LEU 203 H -0.09 0.47 -0.36 -0.55 8.37 7.84 2cw3A1 LEU 203 HA -0.19 0.03 0.20 -0.75 4.35 3.63 2cw3A1 LEU 203 HB2 -0.13 0.52 0.18 -0.04 1.64 2.17 2cw3A1 LEU 203 HB3 -0.25 -0.08 0.04 -0.04 1.64 1.30 2cw3A1 LEU 203 HG -0.57 -0.06 -0.02 -0.04 1.64 0.95 2cw3A1 LEU 203 HD13 -0.07 0.03 -0.08 -0.04 0.93 0.77 2cw3A1 LEU 203 HD23 -0.13 -0.03 0.00 -0.04 0.89 0.70