============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 55 rings ring int. center anis. iso. HIS 3 0.900 18.340 15.957 21.266 -99.200 -91.000 TYR 7 0.840 7.768 4.678 23.135 -99.200 -91.000 PHE 8 1.000 11.094 2.591 15.292 -99.200 -91.000 PHE 9 1.000 4.333 0.415 19.936 -99.200 -91.000 PHE 22 1.000 3.098 -5.511 20.905 -99.200 -91.000 TYR 27 0.840 15.209 2.348 18.417 -99.200 -91.000 PHE 33 1.000 13.085 5.072 25.887 -99.200 -91.000 PHE 36 1.000 5.501 -6.918 26.366 -99.200 -91.000 TRP 51 1.040 19.413 7.171 28.874 -99.200 -91.000 TRP6 51 1.020 17.189 7.376 28.112 -99.200 -91.000 TYR 59 0.840 8.972 4.867 32.784 -99.200 -91.000 TRP 60 1.040 10.771 0.113 35.341 -99.200 -91.000 TRP6 60 1.020 11.435 0.141 33.077 -99.200 -91.000 HIS 70 0.900 0.312 0.917 22.943 -99.200 -91.000 HIS 74 0.900 -0.236 -3.017 17.365 -99.200 -91.000 TYR 84 0.840 -11.008 -3.671 7.745 -99.200 -91.000 TYR 85 0.840 -5.879 -5.618 3.202 -99.200 -91.000 HIS 93 0.900 -1.767 -12.682 6.708 -99.200 -91.000 TYR 99 0.840 3.204 5.621 19.538 -99.200 -91.000 TRP 107 1.040 15.994 20.271 24.223 -99.200 -91.000 TRP6 107 1.020 16.377 19.390 26.378 -99.200 -91.000 PHE 109 1.000 4.950 18.425 17.960 -99.200 -91.000 TYR 113 0.840 7.798 11.000 13.729 -99.200 -91.000 HIS 114 0.900 -0.331 6.213 15.208 -99.200 -91.000 TYR 116 0.840 -1.471 1.058 13.213 -99.200 -91.000 TYR 118 0.840 -2.313 -7.156 6.745 -99.200 -91.000 TYR 123 0.840 -4.742 -0.468 6.950 -99.200 -91.000 TRP 133 1.040 -6.408 9.735 10.686 -99.200 -91.000 TRP6 133 1.020 -4.778 8.554 11.910 -99.200 -91.000 HIS 145 0.900 -14.636 6.706 5.251 -99.200 -91.000 TRP 147 1.040 -8.652 4.683 13.908 -99.200 -91.000 TRP6 147 1.020 -6.366 4.345 13.440 -99.200 -91.000 HIS 151 0.900 -14.460 13.798 17.185 -99.200 -91.000 TYR 159 0.840 2.275 9.765 22.942 -99.200 -91.000 TRP 167 1.040 6.479 11.100 30.058 -99.200 -91.000 TRP6 167 1.020 7.717 10.164 31.826 -99.200 -91.000 TYR 171 0.840 11.906 9.070 28.484 -99.200 -91.000 HIS 188 0.900 40.721 3.014 9.762 -99.200 -91.000 HIS 191 0.900 46.804 0.637 -1.769 -99.200 -91.000 HIS 192 0.900 42.849 -4.280 2.008 -99.200 -91.000 HIS 197 0.900 45.418 -4.266 -13.730 -99.200 -91.000 TRP 204 1.040 37.701 1.052 7.178 -99.200 -91.000 TRP6 204 1.020 36.151 -0.601 7.826 -99.200 -91.000 PHE 208 1.000 29.425 6.899 12.206 -99.200 -91.000 TYR 209 0.840 23.983 8.823 19.526 -99.200 -91.000 TRP 217 1.040 36.204 6.605 -1.354 -99.200 -91.000 TRP6 217 1.020 38.456 7.128 -0.932 -99.200 -91.000 PHE 241 1.000 24.321 4.429 15.421 -99.200 -91.000 TRP 244 1.040 33.173 -0.743 4.827 -99.200 -91.000 TRP6 244 1.020 32.971 -1.214 2.521 -99.200 -91.000 TYR 257 0.840 40.672 7.905 -7.159 -99.200 -91.000 HIS 260 0.900 36.209 15.173 -0.078 -99.200 -91.000 HIS 263 0.900 28.241 12.319 13.242 -99.200 -91.000 TRP 274 1.040 47.654 5.172 0.292 -99.200 -91.000 TRP6 274 1.020 47.042 3.889 2.161 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2x4sA1 GLY 1 HA2 0.02 -0.14 0.14 -0.51 4.01 3.53 2x4sA1 GLY 1 HA3 -0.05 -0.06 0.21 -0.51 4.01 3.60 2x4sA1 SER 2 H -0.08 0.00 0.08 -0.55 8.46 7.91 2x4sA1 SER 2 HA 0.02 0.15 0.58 -0.75 4.49 4.48 2x4sA1 SER 2 HB2 -0.03 0.13 0.15 -0.04 3.95 4.17 2x4sA1 SER 2 HB3 -0.03 -0.16 0.12 -0.04 3.93 3.82 2x4sA1 HIS 3 H 0.04 0.53 0.35 -0.55 8.41 8.78 2x4sA1 HIS 3 HA 0.00 0.16 0.78 -0.75 4.63 4.82 2x4sA1 HIS 3 HB2 -0.21 -0.03 -0.04 -0.04 3.26 2.94 2x4sA1 HIS 3 HB3 -0.11 -0.09 0.07 -0.04 3.20 3.02 2x4sA1 HIS 3 HD2 0.11 0.08 -0.20 -0.04 6.97 6.91 2x4sA1 HIS 3 HE1 0.11 0.16 -0.03 -0.04 7.75 7.94 2x4sA1 SER 4 H 0.14 0.23 0.26 -0.55 8.46 8.53 2x4sA1 SER 4 HA 0.10 0.31 1.13 -0.75 4.49 5.28 2x4sA1 SER 4 HB2 0.18 0.05 -0.06 -0.04 3.95 4.08 2x4sA1 SER 4 HB3 0.11 0.02 -0.15 -0.04 3.93 3.87 2x4sA1 MET 5 H 0.14 0.67 0.42 -0.55 8.47 9.14 2x4sA1 MET 5 HA 0.18 0.28 0.98 -0.75 4.52 5.20 2x4sA1 MET 5 HB2 0.17 0.01 0.12 -0.04 2.15 2.41 2x4sA1 MET 5 HB3 0.21 -0.08 0.20 -0.04 2.03 2.32 2x4sA1 MET 5 HG2 0.30 -0.04 -0.16 -0.04 2.63 2.69 2x4sA1 MET 5 HG3 0.22 0.13 0.11 -0.04 2.56 2.98 2x4sA1 MET 5 HE3 0.31 -0.01 0.03 -0.04 2.10 2.38 2x4sA1 ARG 6 H 0.18 0.63 0.34 -0.55 8.46 9.06 2x4sA1 ARG 6 HA 0.15 0.22 0.99 -0.75 4.34 4.95 2x4sA1 ARG 6 HB2 0.21 -0.04 -0.07 -0.04 1.90 1.96 2x4sA1 ARG 6 HB3 -0.11 0.02 -0.05 -0.04 1.80 1.62 2x4sA1 ARG 6 HG2 0.30 0.17 -0.54 -0.04 1.67 1.56 2x4sA1 ARG 6 HG3 0.21 -0.01 -0.37 -0.04 1.67 1.46 2x4sA1 ARG 6 HD2 0.07 -0.00 -0.17 -0.04 3.22 3.07 2x4sA1 ARG 6 HD3 0.25 -0.02 -0.21 -0.04 3.22 3.19 2x4sA1 TYR 7 H -0.11 0.79 0.46 -0.55 8.29 8.88 2x4sA1 TYR 7 HA -0.17 0.26 1.17 -0.75 4.56 5.06 2x4sA1 TYR 7 HB2 -0.82 -0.04 0.16 -0.04 3.06 2.31 2x4sA1 TYR 7 HB3 -0.88 0.03 0.02 -0.04 2.98 2.12 2x4sA1 TYR 7 HD2 -0.10 0.03 -0.14 -0.04 7.15 6.89 2x4sA1 TYR 7 HE2 0.11 -0.01 -0.13 -0.04 6.85 6.79 2x4sA1 PHE 8 H -0.06 0.65 0.38 -0.55 8.34 8.76 2x4sA1 PHE 8 HA -0.15 0.23 1.14 -0.75 4.62 5.09 2x4sA1 PHE 8 HB2 -0.11 -0.06 0.14 -0.04 3.15 3.07 2x4sA1 PHE 8 HB3 -0.06 0.02 0.03 -0.04 3.06 3.00 2x4sA1 PHE 8 HD2 0.05 0.03 -0.13 -0.04 7.28 7.19 2x4sA1 PHE 8 HE2 0.08 0.01 -0.15 -0.04 7.38 7.28 2x4sA1 PHE 8 HZ -0.10 0.02 -0.14 -0.04 7.32 7.06 2x4sA1 PHE 9 H 0.14 0.84 0.46 -0.55 8.34 9.23 2x4sA1 PHE 9 HA -0.17 0.30 1.20 -0.75 4.62 5.19 2x4sA1 PHE 9 HB2 0.05 -0.08 0.11 -0.04 3.15 3.19 2x4sA1 PHE 9 HB3 -0.14 0.05 -0.00 -0.04 3.06 2.93 2x4sA1 PHE 9 HD2 0.04 0.03 -0.14 -0.04 7.28 7.17 2x4sA1 PHE 9 HE2 -0.27 -0.01 -0.12 -0.04 7.38 6.94 2x4sA1 PHE 9 HZ -0.28 -0.00 -0.10 -0.04 7.32 6.89 2x4sA1 THR 10 H -0.16 0.60 0.41 -0.55 8.28 8.59 2x4sA1 THR 10 HA 0.11 0.24 1.15 -0.75 4.39 5.13 2x4sA1 THR 10 HB -0.04 -0.05 0.12 -0.04 4.32 4.31 2x4sA1 THR 10 HG23 0.05 -0.01 -0.05 -0.04 1.22 1.17 2x4sA1 SER 11 H 0.16 0.26 0.23 -0.55 8.46 8.55 2x4sA1 SER 11 HA 0.23 0.33 0.90 -0.75 4.49 5.20 2x4sA1 SER 11 HB2 0.44 0.01 -0.20 -0.04 3.95 4.16 2x4sA1 SER 11 HB3 0.39 -0.08 0.17 -0.04 3.93 4.36 2x4sA1 VAL 12 H 0.12 0.41 0.21 -0.55 8.24 8.43 2x4sA1 VAL 12 HA 0.09 0.35 1.22 -0.75 4.13 5.04 2x4sA1 VAL 12 HB 0.05 -0.05 0.10 -0.04 2.12 2.18 2x4sA1 VAL 12 HG13 0.02 0.07 -0.08 -0.04 0.97 0.94 2x4sA1 VAL 12 HG23 0.04 -0.03 -0.11 -0.04 0.95 0.80 2x4sA1 SER 13 H 0.09 0.39 0.38 -0.55 8.46 8.77 2x4sA1 SER 13 HA 0.08 0.05 0.62 -0.75 4.49 4.49 2x4sA1 SER 13 HB2 0.09 0.06 0.06 -0.04 3.95 4.12 2x4sA1 SER 13 HB3 0.13 0.02 0.17 -0.04 3.93 4.20 2x4sA1 ARG 14 H 0.05 0.21 -0.05 -0.55 8.46 8.11 2x4sA1 ARG 14 HA 0.01 0.17 0.78 -0.75 4.34 4.55 2x4sA1 ARG 14 HB2 0.03 0.30 -0.08 -0.04 1.90 2.11 2x4sA1 ARG 14 HB3 0.02 -0.05 -0.11 -0.04 1.80 1.62 2x4sA1 ARG 14 HG2 0.01 -0.03 -0.02 -0.04 1.67 1.60 2x4sA1 ARG 14 HG3 0.03 -0.06 -0.28 -0.04 1.67 1.32 2x4sA1 ARG 14 HD2 0.01 0.10 -0.00 -0.04 3.22 3.29 2x4sA1 ARG 14 HD3 0.01 -0.11 -0.04 -0.04 3.22 3.05 2x4sA1 PRO 15 HA 0.03 -0.01 0.28 -0.51 4.44 4.24 2x4sA1 PRO 15 HB2 0.01 0.01 0.13 -0.04 2.28 2.38 2x4sA1 PRO 15 HB3 0.02 0.13 0.01 -0.04 2.02 2.14 2x4sA1 PRO 15 HG2 -0.01 -0.02 -0.62 -0.04 2.03 1.33 2x4sA1 PRO 15 HG3 0.03 0.16 -0.31 -0.04 2.03 1.87 2x4sA1 PRO 15 HD2 -0.00 0.08 -0.07 -0.04 3.68 3.65 2x4sA1 PRO 15 HD3 0.02 0.05 -0.56 -0.04 3.65 3.11 2x4sA1 GLY 16 H 0.02 0.15 0.21 -0.55 8.43 8.26 2x4sA1 GLY 16 HA2 0.01 -0.04 0.43 -0.51 4.01 3.90 2x4sA1 GLY 16 HA3 0.01 0.11 0.51 -0.51 4.01 4.13 2x4sA1 ARG 17 H 0.01 0.33 -0.83 -0.55 8.46 7.42 2x4sA1 ARG 17 HA 0.01 0.10 0.74 -0.75 4.34 4.44 2x4sA1 ARG 17 HB2 0.01 0.01 -0.00 -0.04 1.90 1.87 2x4sA1 ARG 17 HB3 0.01 -0.05 0.15 -0.04 1.80 1.86 2x4sA1 ARG 17 HG2 0.00 -0.03 -0.04 -0.04 1.67 1.56 2x4sA1 ARG 17 HG3 0.00 0.07 -0.14 -0.04 1.67 1.56 2x4sA1 ARG 17 HD2 -0.00 -0.05 -0.01 -0.04 3.22 3.12 2x4sA1 ARG 17 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2x4sA1 GLY 18 H 0.02 0.05 -0.51 -0.55 8.43 7.44 2x4sA1 GLY 18 HA2 0.02 -0.05 0.24 -0.51 4.01 3.71 2x4sA1 GLY 18 HA3 0.02 0.14 0.59 -0.51 4.01 4.25 2x4sA1 GLU 19 H 0.03 0.05 0.10 -0.55 8.60 8.23 2x4sA1 GLU 19 HA 0.04 0.03 0.40 -0.75 4.29 4.00 2x4sA1 GLU 19 HB2 0.05 -0.01 0.00 -0.04 2.09 2.09 2x4sA1 GLU 19 HB3 0.05 0.11 0.11 -0.04 1.99 2.22 2x4sA1 GLU 19 HG2 0.03 -0.06 0.09 -0.04 2.34 2.35 2x4sA1 GLU 19 HG3 0.03 0.02 0.04 -0.04 2.34 2.39 2x4sA1 PRO 20 HA 0.08 0.10 0.77 -0.51 4.44 4.88 2x4sA1 PRO 20 HB2 0.13 0.03 -0.13 -0.04 2.28 2.27 2x4sA1 PRO 20 HB3 0.11 -0.01 -0.13 -0.04 2.02 1.95 2x4sA1 PRO 20 HG2 0.07 0.02 0.07 -0.04 2.03 2.15 2x4sA1 PRO 20 HG3 0.07 0.01 0.07 -0.04 2.03 2.13 2x4sA1 PRO 20 HD2 0.06 0.08 0.19 -0.04 3.68 3.96 2x4sA1 PRO 20 HD3 0.05 0.08 0.20 -0.04 3.65 3.93 2x4sA1 ARG 21 H 0.08 0.44 0.25 -0.55 8.46 8.68 2x4sA1 ARG 21 HA 0.10 0.05 0.55 -0.75 4.34 4.29 2x4sA1 ARG 21 HB2 0.05 0.10 0.09 -0.04 1.90 2.10 2x4sA1 ARG 21 HB3 0.06 -0.08 0.10 -0.04 1.80 1.84 2x4sA1 ARG 21 HG2 0.03 -0.05 -0.14 -0.04 1.67 1.46 2x4sA1 ARG 21 HG3 0.04 -0.11 0.05 -0.04 1.67 1.61 2x4sA1 ARG 21 HD2 0.01 0.05 -0.02 -0.04 3.22 3.21 2x4sA1 ARG 21 HD3 0.01 0.04 -0.02 -0.04 3.22 3.21 2x4sA1 PHE 22 H 0.19 0.08 0.20 -0.55 8.34 8.25 2x4sA1 PHE 22 HA 0.09 0.32 1.00 -0.75 4.62 5.27 2x4sA1 PHE 22 HB2 0.11 0.13 -0.19 -0.04 3.15 3.16 2x4sA1 PHE 22 HB3 0.18 -0.07 0.08 -0.04 3.06 3.22 2x4sA1 PHE 22 HD2 0.22 -0.00 -0.07 -0.04 7.28 7.39 2x4sA1 PHE 22 HE2 -0.26 -0.02 -0.15 -0.04 7.38 6.90 2x4sA1 PHE 22 HZ 0.08 -0.05 -0.16 -0.04 7.32 7.15 2x4sA1 ILE 23 H -0.43 0.60 0.30 -0.55 8.25 8.17 2x4sA1 ILE 23 HA -0.17 0.32 1.22 -0.75 4.18 4.80 2x4sA1 ILE 23 HB -0.13 -0.05 0.15 -0.04 1.89 1.82 2x4sA1 ILE 23 HG12 -0.08 -0.01 -0.11 -0.04 1.49 1.26 2x4sA1 ILE 23 HG13 -0.05 -0.09 -0.35 -0.04 1.21 0.68 2x4sA1 ILE 23 HG23 -0.12 0.00 -0.11 -0.04 0.93 0.66 2x4sA1 ILE 23 HD13 -0.05 0.01 -0.07 -0.04 0.88 0.73 2x4sA1 ALA 24 H -0.09 0.65 0.41 -0.55 8.40 8.83 2x4sA1 ALA 24 HA -0.32 0.39 1.29 -0.75 4.34 4.95 2x4sA1 ALA 24 HB3 0.06 -0.02 0.05 -0.04 1.41 1.46 2x4sA1 VAL 25 H -0.28 0.62 0.42 -0.55 8.24 8.44 2x4sA1 VAL 25 HA -0.26 0.28 0.99 -0.75 4.13 4.38 2x4sA1 VAL 25 HB -0.49 0.02 0.09 -0.04 2.12 1.70 2x4sA1 VAL 25 HG13 -0.19 -0.01 -0.15 -0.04 0.97 0.58 2x4sA1 VAL 25 HG23 -0.10 -0.00 -0.02 -0.04 0.95 0.78 2x4sA1 GLY 26 H -0.56 0.43 0.32 -0.55 8.43 8.07 2x4sA1 GLY 26 HA2 -0.50 0.30 1.18 -0.51 4.01 4.49 2x4sA1 GLY 26 HA3 -0.93 -0.02 0.36 -0.51 4.01 2.91 2x4sA1 TYR 27 H 0.15 0.71 0.38 -0.55 8.29 8.98 2x4sA1 TYR 27 HA 0.29 0.21 1.07 -0.75 4.56 5.38 2x4sA1 TYR 27 HB2 0.21 -0.04 -0.06 -0.04 3.06 3.12 2x4sA1 TYR 27 HB3 0.19 0.09 -0.41 -0.04 2.98 2.81 2x4sA1 TYR 27 HD2 0.24 -0.00 -0.44 -0.04 7.15 6.91 2x4sA1 TYR 27 HE2 -0.41 -0.01 -0.15 -0.04 6.85 6.24 2x4sA1 VAL 28 H 0.44 0.55 0.25 -0.55 8.24 8.93 2x4sA1 VAL 28 HA 0.16 0.23 0.95 -0.75 4.13 4.71 2x4sA1 VAL 28 HB 0.10 -0.02 0.19 -0.04 2.12 2.35 2x4sA1 VAL 28 HG13 -0.08 0.02 -0.03 -0.04 0.97 0.84 2x4sA1 VAL 28 HG23 -0.28 -0.02 0.01 -0.04 0.95 0.61 2x4sA1 ASP 29 H 0.17 0.65 0.21 -0.55 8.40 8.88 2x4sA1 ASP 29 HA 0.12 0.00 0.35 -0.75 4.63 4.35 2x4sA1 ASP 29 HB2 0.32 0.16 0.19 -0.04 2.71 3.33 2x4sA1 ASP 29 HB3 0.14 -0.03 0.24 -0.04 2.70 3.01 2x4sA1 ASP 30 H 0.27 0.21 0.21 -0.55 8.40 8.55 2x4sA1 ASP 30 HA 0.08 0.19 0.82 -0.75 4.63 4.96 2x4sA1 ASP 30 HB2 0.25 0.05 0.15 -0.04 2.71 3.12 2x4sA1 ASP 30 HB3 0.29 0.01 0.18 -0.04 2.70 3.14 2x4sA1 THR 31 H 0.41 0.55 -0.26 -0.55 8.28 8.42 2x4sA1 THR 31 HA 0.36 0.13 0.95 -0.75 4.39 5.07 2x4sA1 THR 31 HB 0.39 0.15 0.21 -0.04 4.32 5.03 2x4sA1 THR 31 HG23 0.38 -0.02 -0.16 -0.04 1.22 1.37 2x4sA1 GLN 32 H 0.24 0.16 0.11 -0.55 8.47 8.43 2x4sA1 GLN 32 HA -0.22 0.14 0.67 -0.75 4.36 4.19 2x4sA1 GLN 32 HB2 -0.28 -0.01 0.03 -0.04 2.15 1.85 2x4sA1 GLN 32 HB3 -0.06 0.02 0.09 -0.04 2.02 2.03 2x4sA1 GLN 32 HG2 -0.23 -0.04 -0.36 -0.04 2.40 1.73 2x4sA1 GLN 32 HG3 -0.50 0.02 0.10 -0.04 2.39 1.96 2x4sA1 GLN 32 HE21 -0.12 -0.01 -0.05 -0.04 6.97 6.74 2x4sA1 GLN 32 HE22 -0.10 0.01 -0.04 -0.04 7.69 7.52 2x4sA1 PHE 33 H -0.22 0.62 0.46 -0.55 8.34 8.65 2x4sA1 PHE 33 HA -0.33 0.13 0.95 -0.75 4.62 4.61 2x4sA1 PHE 33 HB2 -1.01 -0.12 0.11 -0.04 3.15 2.09 2x4sA1 PHE 33 HB3 -0.37 0.07 -0.12 -0.04 3.06 2.60 2x4sA1 PHE 33 HD2 -0.24 -0.01 -0.09 -0.04 7.28 6.89 2x4sA1 PHE 33 HE2 -0.22 0.03 -0.32 -0.04 7.38 6.83 2x4sA1 PHE 33 HZ -0.10 -0.00 -0.14 -0.04 7.32 7.04 2x4sA1 VAL 34 H -0.78 0.24 0.34 -0.55 8.24 7.49 2x4sA1 VAL 34 HA -0.15 0.31 0.94 -0.75 4.13 4.48 2x4sA1 VAL 34 HB -0.05 0.05 0.02 -0.04 2.12 2.10 2x4sA1 VAL 34 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 2x4sA1 VAL 34 HG23 -0.85 -0.04 -0.08 -0.04 0.95 -0.06 2x4sA1 ARG 35 H -0.05 0.68 0.36 -0.55 8.46 8.89 2x4sA1 ARG 35 HA -0.12 0.29 0.76 -0.75 4.34 4.52 2x4sA1 ARG 35 HB2 -0.11 -0.03 0.10 -0.04 1.90 1.82 2x4sA1 ARG 35 HB3 -0.16 0.03 -0.09 -0.04 1.80 1.54 2x4sA1 ARG 35 HG2 -0.10 0.09 -0.11 -0.04 1.67 1.51 2x4sA1 ARG 35 HG3 -0.09 -0.08 -0.18 -0.04 1.67 1.28 2x4sA1 ARG 35 HD2 -0.11 -0.04 -0.08 -0.04 3.22 2.95 2x4sA1 ARG 35 HD3 -0.11 0.03 -0.12 -0.04 3.22 2.98 2x4sA1 PHE 36 H 0.03 0.61 0.33 -0.55 8.34 8.76 2x4sA1 PHE 36 HA -0.02 0.17 0.55 -0.75 4.62 4.57 2x4sA1 PHE 36 HB2 0.05 0.04 0.00 -0.04 3.15 3.20 2x4sA1 PHE 36 HB3 0.07 -0.07 0.11 -0.04 3.06 3.12 2x4sA1 PHE 36 HD2 0.16 -0.03 -0.48 -0.04 7.28 6.89 2x4sA1 PHE 36 HE2 0.18 0.04 -0.34 -0.04 7.38 7.21 2x4sA1 PHE 36 HZ 0.08 0.05 -0.12 -0.04 7.32 7.29 2x4sA1 ASP 37 H -0.45 0.22 0.14 -0.55 8.40 7.76 2x4sA1 ASP 37 HA -0.19 0.31 1.20 -0.75 4.63 5.20 2x4sA1 ASP 37 HB2 -0.16 0.05 0.05 -0.04 2.71 2.61 2x4sA1 ASP 37 HB3 -0.21 -0.06 0.16 -0.04 2.70 2.56 2x4sA1 SER 38 H -0.04 0.60 0.34 -0.55 8.46 8.81 2x4sA1 SER 38 HA -0.16 0.10 0.39 -0.75 4.49 4.07 2x4sA1 SER 38 HB2 0.16 0.07 0.13 -0.04 3.95 4.27 2x4sA1 SER 38 HB3 0.36 0.06 0.22 -0.04 3.93 4.53 2x4sA1 ASP 39 H -0.09 -0.04 -0.26 -0.55 8.40 7.46 2x4sA1 ASP 39 HA -0.04 0.26 0.79 -0.75 4.63 4.89 2x4sA1 ASP 39 HB2 -0.05 -0.08 0.02 -0.04 2.71 2.57 2x4sA1 ASP 39 HB3 -0.04 0.02 0.08 -0.04 2.70 2.72 2x4sA1 ALA 40 H -0.19 0.31 -0.33 -0.55 8.40 7.64 2x4sA1 ALA 40 HA -0.10 0.08 0.62 -0.75 4.34 4.19 2x4sA1 ALA 40 HB3 -0.18 -0.00 0.12 -0.04 1.41 1.31 2x4sA1 ALA 41 H -0.07 0.09 0.15 -0.55 8.40 8.02 2x4sA1 ALA 41 HA -0.05 0.14 0.31 -0.75 4.34 3.99 2x4sA1 ALA 41 HB3 -0.05 -0.00 0.10 -0.04 1.41 1.42 2x4sA1 SER 42 H -0.08 0.01 -0.09 -0.55 8.46 7.76 2x4sA1 SER 42 HA -0.04 0.07 0.17 -0.75 4.49 3.94 2x4sA1 SER 42 HB2 -0.07 0.04 0.01 -0.04 3.95 3.90 2x4sA1 SER 42 HB3 -0.08 -0.02 0.09 -0.04 3.93 3.87 2x4sA1 GLN 43 H -0.10 0.13 -0.32 -0.55 8.47 7.63 2x4sA1 GLN 43 HA -0.01 0.03 0.25 -0.75 4.36 3.88 2x4sA1 GLN 43 HB2 0.05 0.23 0.19 -0.04 2.15 2.57 2x4sA1 GLN 43 HB3 0.13 -0.10 0.24 -0.04 2.02 2.25 2x4sA1 GLN 43 HG2 -0.01 0.26 -0.20 -0.04 2.40 2.41 2x4sA1 GLN 43 HG3 0.03 -0.09 -0.00 -0.04 2.39 2.29 2x4sA1 GLN 43 HE21 -0.05 0.49 0.07 -0.04 6.97 7.44 2x4sA1 GLN 43 HE22 -0.04 0.02 -0.04 -0.04 7.69 7.59 2x4sA1 ARG 44 H 0.02 0.01 -0.25 -0.55 8.46 7.69 2x4sA1 ARG 44 HA 0.21 0.16 0.70 -0.75 4.34 4.66 2x4sA1 ARG 44 HB2 0.02 0.08 -0.13 -0.04 1.90 1.83 2x4sA1 ARG 44 HB3 -0.05 -0.06 -0.14 -0.04 1.80 1.51 2x4sA1 ARG 44 HG2 0.00 0.27 0.07 -0.04 1.67 1.97 2x4sA1 ARG 44 HG3 0.08 -0.06 0.08 -0.04 1.67 1.73 2x4sA1 ARG 44 HD2 -0.24 -0.00 -0.04 -0.04 3.22 2.90 2x4sA1 ARG 44 HD3 -0.12 -0.05 -0.00 -0.04 3.22 3.01 2x4sA1 MET 45 H 0.19 0.10 0.11 -0.55 8.47 8.33 2x4sA1 MET 45 HA 0.27 0.23 0.84 -0.75 4.52 5.10 2x4sA1 MET 45 HB2 0.18 -0.03 -0.05 -0.04 2.15 2.22 2x4sA1 MET 45 HB3 0.39 -0.03 0.08 -0.04 2.03 2.44 2x4sA1 MET 45 HG2 0.32 -0.06 -0.13 -0.04 2.63 2.73 2x4sA1 MET 45 HG3 0.36 0.11 -0.17 -0.04 2.56 2.82 2x4sA1 MET 45 HE3 0.04 -0.02 -0.13 -0.04 2.10 1.94 2x4sA1 GLU 46 H 0.01 0.64 0.40 -0.55 8.60 9.10 2x4sA1 GLU 46 HA -0.54 0.20 0.95 -0.75 4.29 4.15 2x4sA1 GLU 46 HB2 -0.13 -0.01 0.03 -0.04 2.09 1.94 2x4sA1 GLU 46 HB3 -0.22 0.03 0.10 -0.04 1.99 1.87 2x4sA1 GLU 46 HG2 -0.16 -0.00 -0.34 -0.04 2.34 1.80 2x4sA1 GLU 46 HG3 -0.09 0.08 0.02 -0.04 2.34 2.31 2x4sA1 PRO 47 HA 0.18 0.25 0.81 -0.51 4.44 5.16 2x4sA1 PRO 47 HB2 0.05 0.05 0.01 -0.04 2.28 2.35 2x4sA1 PRO 47 HB3 0.55 0.05 -0.01 -0.04 2.02 2.58 2x4sA1 PRO 47 HG2 -0.10 0.02 0.03 -0.04 2.03 1.94 2x4sA1 PRO 47 HG3 -0.03 0.05 0.06 -0.04 2.03 2.07 2x4sA1 PRO 47 HD2 -0.44 0.06 0.25 -0.04 3.68 3.51 2x4sA1 PRO 47 HD3 -1.27 0.17 0.14 -0.04 3.65 2.64 2x4sA1 ARG 48 H -0.12 0.21 0.32 -0.55 8.46 8.32 2x4sA1 ARG 48 HA -0.10 0.12 0.55 -0.75 4.34 4.16 2x4sA1 ARG 48 HB2 -0.16 -0.11 -0.56 -0.04 1.90 1.03 2x4sA1 ARG 48 HB3 -0.11 0.00 -0.08 -0.04 1.80 1.58 2x4sA1 ARG 48 HG2 -0.13 -0.02 -0.94 -0.04 1.67 0.54 2x4sA1 ARG 48 HG3 -0.16 -0.05 -0.39 -0.04 1.67 1.04 2x4sA1 ARG 48 HD2 -0.10 0.03 0.09 -0.04 3.22 3.20 2x4sA1 ARG 48 HD3 -0.11 0.02 -0.13 -0.04 3.22 2.97 2x4sA1 ALA 49 H -0.27 -0.01 0.34 -0.55 8.40 7.91 2x4sA1 ALA 49 HA -0.20 0.32 0.96 -0.75 4.34 4.66 2x4sA1 ALA 49 HB3 -0.98 0.04 0.12 -0.04 1.41 0.55 2x4sA1 PRO 50 HA -0.05 0.11 0.46 -0.51 4.44 4.44 2x4sA1 PRO 50 HB2 0.11 0.05 0.01 -0.04 2.28 2.41 2x4sA1 PRO 50 HB3 0.03 0.06 0.09 -0.04 2.02 2.16 2x4sA1 PRO 50 HG2 0.08 0.08 0.09 -0.04 2.03 2.24 2x4sA1 PRO 50 HG3 0.00 0.09 0.07 -0.04 2.03 2.15 2x4sA1 PRO 50 HD2 0.04 0.06 0.23 -0.04 3.68 3.97 2x4sA1 PRO 50 HD3 -0.06 0.26 0.27 -0.04 3.65 4.07 2x4sA1 TRP 51 H -0.39 0.14 -0.12 -0.55 7.97 7.06 2x4sA1 TRP 51 HA 0.03 0.15 0.30 -0.75 4.62 4.35 2x4sA1 TRP 51 HB2 0.02 0.04 -0.16 -0.04 3.23 3.09 2x4sA1 TRP 51 HB3 0.02 0.05 0.00 -0.04 3.23 3.26 2x4sA1 TRP 51 HD1 0.00 0.01 0.08 -0.04 7.22 7.27 2x4sA1 TRP 51 HE1 -0.01 0.07 0.02 -0.04 10.20 10.25 2x4sA1 TRP 51 HE3 -0.00 0.03 -0.28 -0.04 7.59 7.30 2x4sA1 TRP 51 HZ2 -0.09 0.06 -0.06 -0.04 7.44 7.32 2x4sA1 TRP 51 HZ3 -0.87 -0.00 -0.06 -0.04 7.13 6.16 2x4sA1 TRP 51 HH2 -1.27 -0.02 -0.06 -0.04 7.19 5.80 2x4sA1 ILE 52 H -0.43 0.16 -0.54 -0.55 8.25 6.90 2x4sA1 ILE 52 HA 0.00 0.23 0.68 -0.75 4.18 4.35 2x4sA1 ILE 52 HB -0.77 -0.07 -0.03 -0.04 1.89 0.97 2x4sA1 ILE 52 HG12 0.02 -0.02 -0.07 -0.04 1.49 1.39 2x4sA1 ILE 52 HG13 -0.38 -0.00 0.02 -0.04 1.21 0.80 2x4sA1 ILE 52 HG23 -0.06 0.11 -0.04 -0.04 0.93 0.90 2x4sA1 ILE 52 HD13 0.05 0.02 -0.05 -0.04 0.88 0.86 2x4sA1 GLU 53 H -0.01 0.25 -0.22 -0.55 8.60 8.06 2x4sA1 GLU 53 HA 0.26 0.02 0.37 -0.75 4.29 4.19 2x4sA1 GLU 53 HB2 0.05 0.25 0.19 -0.04 2.09 2.54 2x4sA1 GLU 53 HB3 0.08 -0.04 -0.02 -0.04 1.99 1.97 2x4sA1 GLU 53 HG2 0.03 -0.03 0.04 -0.04 2.34 2.34 2x4sA1 GLU 53 HG3 0.01 0.05 0.06 -0.04 2.34 2.42 2x4sA1 GLN 54 H 0.08 0.20 -0.31 -0.55 8.47 7.90 2x4sA1 GLN 54 HA 0.12 0.04 0.74 -0.75 4.36 4.51 2x4sA1 GLN 54 HB2 0.07 0.07 0.15 -0.04 2.15 2.41 2x4sA1 GLN 54 HB3 0.07 -0.01 0.08 -0.04 2.02 2.11 2x4sA1 GLN 54 HG2 0.07 0.02 -0.01 -0.04 2.40 2.45 2x4sA1 GLN 54 HG3 0.06 0.01 0.01 -0.04 2.39 2.43 2x4sA1 GLN 54 HE21 0.07 0.02 -0.10 -0.04 6.97 6.91 2x4sA1 GLN 54 HE22 0.06 0.01 -0.11 -0.04 7.69 7.61 2x4sA1 GLU 55 H 0.07 0.22 0.06 -0.55 8.60 8.40 2x4sA1 GLU 55 HA -0.08 0.20 0.87 -0.75 4.29 4.53 2x4sA1 GLU 55 HB2 -0.49 0.22 -0.13 -0.04 2.09 1.65 2x4sA1 GLU 55 HB3 -0.92 -0.01 -0.02 -0.04 1.99 1.01 2x4sA1 GLU 55 HG2 -2.00 -0.03 0.00 -0.04 2.34 0.27 2x4sA1 GLU 55 HG3 -0.52 -0.10 0.13 -0.04 2.34 1.81 2x4sA1 GLY 56 H 0.10 0.03 0.12 -0.55 8.43 8.13 2x4sA1 GLY 56 HA2 0.13 0.08 0.41 -0.51 4.01 4.13 2x4sA1 GLY 56 HA3 0.10 0.13 0.60 -0.51 4.01 4.32 2x4sA1 PRO 57 HA 0.42 0.12 0.52 -0.51 4.44 4.99 2x4sA1 PRO 57 HB2 0.14 0.06 0.02 -0.04 2.28 2.46 2x4sA1 PRO 57 HB3 0.16 0.09 0.14 -0.04 2.02 2.37 2x4sA1 PRO 57 HG2 0.11 -0.01 0.15 -0.04 2.03 2.24 2x4sA1 PRO 57 HG3 0.11 0.11 0.12 -0.04 2.03 2.33 2x4sA1 PRO 57 HD2 0.12 0.13 0.26 -0.04 3.68 4.15 2x4sA1 PRO 57 HD3 0.14 0.18 0.23 -0.04 3.65 4.16 2x4sA1 GLU 58 H 0.13 0.18 -0.03 -0.55 8.60 8.34 2x4sA1 GLU 58 HA 0.10 0.06 0.37 -0.75 4.29 4.07 2x4sA1 GLU 58 HB2 0.10 0.01 0.13 -0.04 2.09 2.28 2x4sA1 GLU 58 HB3 0.12 0.07 0.03 -0.04 1.99 2.16 2x4sA1 GLU 58 HG2 0.07 -0.02 0.07 -0.04 2.34 2.42 2x4sA1 GLU 58 HG3 0.07 0.03 0.02 -0.04 2.34 2.42 2x4sA1 TYR 59 H 0.17 0.22 -0.42 -0.55 8.29 7.72 2x4sA1 TYR 59 HA -0.03 0.04 0.45 -0.75 4.56 4.26 2x4sA1 TYR 59 HB2 -0.02 0.03 0.09 -0.04 3.06 3.12 2x4sA1 TYR 59 HB3 -0.27 0.23 -0.04 -0.04 2.98 2.87 2x4sA1 TYR 59 HD2 -0.70 0.02 -0.22 -0.04 7.15 6.21 2x4sA1 TYR 59 HE2 -0.89 -0.00 -0.08 -0.04 6.85 5.83 2x4sA1 TRP 60 H 0.24 0.30 -0.16 -0.55 7.97 7.80 2x4sA1 TRP 60 HA 0.10 0.05 0.47 -0.75 4.62 4.48 2x4sA1 TRP 60 HB2 0.11 0.04 0.23 -0.04 3.23 3.56 2x4sA1 TRP 60 HB3 0.08 -0.00 0.04 -0.04 3.23 3.31 2x4sA1 TRP 60 HD1 0.10 -0.10 -0.13 -0.04 7.22 7.05 2x4sA1 TRP 60 HE1 0.05 0.09 0.06 -0.04 10.20 10.36 2x4sA1 TRP 60 HE3 0.11 -0.11 -0.00 -0.04 7.59 7.55 2x4sA1 TRP 60 HZ2 -0.01 0.06 -0.06 -0.04 7.44 7.39 2x4sA1 TRP 60 HZ3 0.08 -0.06 -0.37 -0.04 7.13 6.74 2x4sA1 TRP 60 HH2 -0.01 -0.06 -0.18 -0.04 7.19 6.90 2x4sA1 ASP 61 H 0.23 0.76 0.04 -0.55 8.40 8.88 2x4sA1 ASP 61 HA 0.12 0.02 0.42 -0.75 4.63 4.43 2x4sA1 ASP 61 HB2 0.09 0.06 0.09 -0.04 2.71 2.90 2x4sA1 ASP 61 HB3 0.07 -0.02 0.04 -0.04 2.70 2.75 2x4sA1 GLY 62 H 0.01 0.48 -0.30 -0.55 8.43 8.08 2x4sA1 GLY 62 HA2 -0.03 0.01 0.46 -0.51 4.01 3.95 2x4sA1 GLY 62 HA3 -0.09 0.10 0.32 -0.51 4.01 3.83 2x4sA1 GLU 63 H -0.24 0.67 -0.02 -0.55 8.60 8.47 2x4sA1 GLU 63 HA -0.18 -0.02 0.26 -0.75 4.29 3.60 2x4sA1 GLU 63 HB2 -0.08 0.09 0.15 -0.04 2.09 2.21 2x4sA1 GLU 63 HB3 -0.08 -0.07 0.00 -0.04 1.99 1.80 2x4sA1 GLU 63 HG2 -1.02 0.18 0.11 -0.04 2.34 1.58 2x4sA1 GLU 63 HG3 -0.92 -0.01 -0.03 -0.04 2.34 1.34 2x4sA1 THR 64 H 0.07 0.77 -0.15 -0.55 8.28 8.41 2x4sA1 THR 64 HA -0.00 -0.04 0.45 -0.75 4.39 4.05 2x4sA1 THR 64 HB 0.07 0.10 0.18 -0.04 4.32 4.63 2x4sA1 THR 64 HG23 0.07 -0.00 0.01 -0.04 1.22 1.25 2x4sA1 ARG 65 H -0.00 0.61 -0.13 -0.55 8.46 8.39 2x4sA1 ARG 65 HA -0.02 0.00 0.39 -0.75 4.34 3.95 2x4sA1 ARG 65 HB2 -0.00 0.44 0.30 -0.04 1.90 2.60 2x4sA1 ARG 65 HB3 -0.02 -0.01 0.08 -0.04 1.80 1.81 2x4sA1 ARG 65 HG2 -0.01 -0.06 0.07 -0.04 1.67 1.63 2x4sA1 ARG 65 HG3 0.00 -0.02 0.08 -0.04 1.67 1.70 2x4sA1 ARG 65 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 2x4sA1 ARG 65 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 2x4sA1 LYS 66 H -0.06 0.48 -0.26 -0.55 8.42 8.03 2x4sA1 LYS 66 HA -0.00 0.07 0.62 -0.75 4.32 4.26 2x4sA1 LYS 66 HB2 0.03 -0.06 0.06 -0.04 1.87 1.86 2x4sA1 LYS 66 HB3 -0.03 0.03 0.02 -0.04 1.79 1.76 2x4sA1 LYS 66 HG2 -0.10 0.19 0.07 -0.04 1.46 1.58 2x4sA1 LYS 66 HG3 -0.11 -0.06 -0.14 -0.04 1.46 1.11 2x4sA1 LYS 66 HD2 -0.09 0.07 -0.20 -0.04 1.69 1.43 2x4sA1 LYS 66 HD3 -0.18 -0.05 -0.17 -0.04 1.68 1.24 2x4sA1 LYS 66 HE2 -0.06 -0.03 -0.07 -0.04 2.99 2.79 2x4sA1 LYS 66 HE3 -0.03 -0.01 -0.06 -0.04 2.99 2.85 2x4sA1 VAL 67 H -0.11 0.56 -0.10 -0.55 8.24 8.03 2x4sA1 VAL 67 HA -0.17 0.03 0.63 -0.75 4.13 3.87 2x4sA1 VAL 67 HB -0.10 0.04 0.07 -0.04 2.12 2.09 2x4sA1 VAL 67 HG13 -0.39 0.02 0.07 -0.04 0.97 0.63 2x4sA1 VAL 67 HG23 -0.06 -0.03 -0.09 -0.04 0.95 0.72 2x4sA1 LYS 68 H -0.18 0.62 -0.15 -0.55 8.42 8.15 2x4sA1 LYS 68 HA -0.29 0.03 0.44 -0.75 4.32 3.73 2x4sA1 LYS 68 HB2 -0.09 0.14 0.15 -0.04 1.87 2.03 2x4sA1 LYS 68 HB3 -0.07 -0.05 0.03 -0.04 1.79 1.65 2x4sA1 LYS 68 HG2 -0.10 -0.05 0.01 -0.04 1.46 1.28 2x4sA1 LYS 68 HG3 -0.21 0.13 0.05 -0.04 1.46 1.38 2x4sA1 LYS 68 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.56 2x4sA1 LYS 68 HD3 0.01 -0.06 0.01 -0.04 1.68 1.61 2x4sA1 LYS 68 HE2 0.15 -0.04 0.06 -0.04 2.99 3.12 2x4sA1 LYS 68 HE3 0.12 0.01 0.05 -0.04 2.99 3.14 2x4sA1 ALA 69 H -0.06 0.33 -0.30 -0.55 8.40 7.83 2x4sA1 ALA 69 HA -0.08 0.03 0.46 -0.75 4.34 4.00 2x4sA1 ALA 69 HB3 -0.04 0.05 0.09 -0.04 1.41 1.48 2x4sA1 HIS 70 H 0.15 0.44 -0.24 -0.55 8.41 8.21 2x4sA1 HIS 70 HA -0.07 -0.03 0.38 -0.75 4.63 4.15 2x4sA1 HIS 70 HB2 -0.12 0.16 0.14 -0.04 3.26 3.41 2x4sA1 HIS 70 HB3 -0.23 -0.05 -0.06 -0.04 3.20 2.81 2x4sA1 HIS 70 HD2 -0.76 -0.04 -0.06 -0.04 6.97 6.06 2x4sA1 HIS 70 HE1 -0.12 -0.04 -0.05 -0.04 7.75 7.50 2x4sA1 SER 71 H -0.42 0.58 -0.31 -0.55 8.46 7.77 2x4sA1 SER 71 HA -1.90 -0.02 0.31 -0.75 4.49 2.13 2x4sA1 SER 71 HB2 -0.72 -0.02 0.06 -0.04 3.95 3.23 2x4sA1 SER 71 HB3 -0.33 0.22 0.22 -0.04 3.93 4.00 2x4sA1 GLN 72 H -0.18 0.62 -0.07 -0.55 8.47 8.29 2x4sA1 GLN 72 HA -0.07 0.01 0.37 -0.75 4.36 3.92 2x4sA1 GLN 72 HB2 -0.07 0.07 0.13 -0.04 2.15 2.24 2x4sA1 GLN 72 HB3 -0.07 0.06 0.14 -0.04 2.02 2.12 2x4sA1 GLN 72 HG2 -0.03 -0.06 0.07 -0.04 2.40 2.34 2x4sA1 GLN 72 HG3 -0.03 0.01 0.02 -0.04 2.39 2.35 2x4sA1 GLN 72 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.85 2x4sA1 GLN 72 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 2x4sA1 THR 73 H -0.08 0.77 -0.12 -0.55 8.28 8.30 2x4sA1 THR 73 HA -0.04 -0.03 0.46 -0.75 4.39 4.03 2x4sA1 THR 73 HB -0.03 0.15 0.18 -0.04 4.32 4.58 2x4sA1 THR 73 HG23 -0.07 -0.03 -0.21 -0.04 1.22 0.87 2x4sA1 HIS 74 H 0.19 0.75 -0.08 -0.55 8.41 8.73 2x4sA1 HIS 74 HA 0.09 -0.10 0.38 -0.75 4.63 4.25 2x4sA1 HIS 74 HB2 0.02 0.22 0.06 -0.04 3.26 3.52 2x4sA1 HIS 74 HB3 0.20 -0.07 -0.01 -0.04 3.20 3.28 2x4sA1 HIS 74 HD2 0.31 -0.01 -0.15 -0.04 6.97 7.08 2x4sA1 HIS 74 HE1 0.04 -0.04 -0.09 -0.04 7.75 7.61 2x4sA1 ARG 75 H 0.03 0.36 -0.60 -0.55 8.46 7.69 2x4sA1 ARG 75 HA 0.07 0.02 0.52 -0.75 4.34 4.19 2x4sA1 ARG 75 HB2 -0.00 0.07 0.12 -0.04 1.90 2.05 2x4sA1 ARG 75 HB3 -0.01 0.16 0.23 -0.04 1.80 2.15 2x4sA1 ARG 75 HG2 0.01 -0.04 -0.07 -0.04 1.67 1.52 2x4sA1 ARG 75 HG3 0.04 -0.04 0.07 -0.04 1.67 1.69 2x4sA1 ARG 75 HD2 0.00 -0.02 0.02 -0.04 3.22 3.18 2x4sA1 ARG 75 HD3 0.02 -0.04 0.03 -0.04 3.22 3.19 2x4sA1 VAL 76 H -0.01 0.54 0.09 -0.55 8.24 8.30 2x4sA1 VAL 76 HA -0.03 0.01 0.50 -0.75 4.13 3.85 2x4sA1 VAL 76 HB -0.04 0.18 0.24 -0.04 2.12 2.47 2x4sA1 VAL 76 HG13 -0.06 -0.03 -0.15 -0.04 0.97 0.69 2x4sA1 VAL 76 HG23 -0.03 0.01 0.07 -0.04 0.95 0.95 2x4sA1 ASP 77 H -0.03 0.72 -0.06 -0.55 8.40 8.48 2x4sA1 ASP 77 HA -0.14 -0.07 0.28 -0.75 4.63 3.95 2x4sA1 ASP 77 HB2 -0.03 0.09 0.12 -0.04 2.71 2.85 2x4sA1 ASP 77 HB3 -0.10 -0.07 -0.06 -0.04 2.70 2.44 2x4sA1 LEU 78 H 0.03 0.57 -0.35 -0.55 8.37 8.08 2x4sA1 LEU 78 HA 0.07 -0.05 0.46 -0.75 4.35 4.08 2x4sA1 LEU 78 HB2 0.07 0.27 0.15 -0.04 1.64 2.09 2x4sA1 LEU 78 HB3 0.10 -0.06 -0.03 -0.04 1.64 1.60 2x4sA1 LEU 78 HG 0.17 0.10 0.02 -0.04 1.64 1.90 2x4sA1 LEU 78 HD13 0.13 -0.01 -0.13 -0.04 0.93 0.87 2x4sA1 LEU 78 HD23 0.22 -0.01 -0.07 -0.04 0.89 0.99 2x4sA1 GLY 79 H -0.03 0.47 -0.15 -0.55 8.43 8.18 2x4sA1 GLY 79 HA2 -0.04 0.01 0.40 -0.51 4.01 3.86 2x4sA1 GLY 79 HA3 -0.06 0.06 0.33 -0.51 4.01 3.84 2x4sA1 THR 80 H -0.17 0.50 -0.07 -0.55 8.28 7.99 2x4sA1 THR 80 HA -0.35 0.03 0.41 -0.75 4.39 3.73 2x4sA1 THR 80 HB -0.40 0.09 0.10 -0.04 4.32 4.07 2x4sA1 THR 80 HG23 -0.79 -0.03 -0.05 -0.04 1.22 0.30 2x4sA1 LEU 81 H -0.32 0.55 -0.18 -0.55 8.37 7.87 2x4sA1 LEU 81 HA -0.42 -0.07 0.30 -0.75 4.35 3.40 2x4sA1 LEU 81 HB2 -0.50 0.16 0.08 -0.04 1.64 1.34 2x4sA1 LEU 81 HB3 -0.88 -0.05 0.00 -0.04 1.64 0.67 2x4sA1 LEU 81 HG -0.43 -0.01 0.03 -0.04 1.64 1.19 2x4sA1 LEU 81 HD13 -0.43 0.02 -0.06 -0.04 0.93 0.42 2x4sA1 LEU 81 HD23 -0.44 -0.03 -0.05 -0.04 0.89 0.33 2x4sA1 ARG 82 H -0.15 0.49 -0.22 -0.55 8.46 8.03 2x4sA1 ARG 82 HA -0.06 0.00 0.43 -0.75 4.34 3.96 2x4sA1 ARG 82 HB2 -0.03 0.14 0.10 -0.04 1.90 2.06 2x4sA1 ARG 82 HB3 -0.04 0.07 0.00 -0.04 1.80 1.79 2x4sA1 ARG 82 HG2 0.01 0.13 -0.09 -0.04 1.67 1.68 2x4sA1 ARG 82 HG3 -0.02 -0.04 -0.12 -0.04 1.67 1.46 2x4sA1 ARG 82 HD2 0.07 -0.06 -0.45 -0.04 3.22 2.73 2x4sA1 ARG 82 HD3 0.07 -0.00 -0.08 -0.04 3.22 3.16 2x4sA1 GLY 83 H -0.18 0.38 -0.42 -0.55 8.43 7.67 2x4sA1 GLY 83 HA2 -0.05 0.04 0.54 -0.51 4.01 4.03 2x4sA1 GLY 83 HA3 -0.13 0.09 0.36 -0.51 4.01 3.81 2x4sA1 TYR 84 H -0.32 0.48 0.16 -0.55 8.29 8.06 2x4sA1 TYR 84 HA -0.20 0.01 0.33 -0.75 4.56 3.94 2x4sA1 TYR 84 HB2 -0.47 0.05 0.10 -0.04 3.06 2.69 2x4sA1 TYR 84 HB3 -0.54 -0.13 0.04 -0.04 2.98 2.31 2x4sA1 TYR 84 HD2 -0.17 -0.02 -0.03 -0.04 7.15 6.89 2x4sA1 TYR 84 HE2 -0.15 -0.01 -0.03 -0.04 6.85 6.62 2x4sA1 TYR 85 H 0.02 0.45 -0.56 -0.55 8.29 7.66 2x4sA1 TYR 85 HA 0.03 0.08 0.66 -0.75 4.56 4.57 2x4sA1 TYR 85 HB2 -0.03 0.14 0.01 -0.04 3.06 3.14 2x4sA1 TYR 85 HB3 0.05 -0.02 0.06 -0.04 2.98 3.03 2x4sA1 TYR 85 HD2 -0.15 0.14 0.01 -0.04 7.15 7.11 2x4sA1 TYR 85 HE2 -0.10 -0.05 -0.02 -0.04 6.85 6.64 2x4sA1 ASN 86 H 0.03 0.55 -0.33 -0.55 8.53 8.24 2x4sA1 ASN 86 HA 0.03 0.04 0.43 -0.75 4.76 4.50 2x4sA1 ASN 86 HB2 0.03 -0.00 -0.03 -0.04 2.88 2.84 2x4sA1 ASN 86 HB3 0.05 0.08 0.04 -0.04 2.79 2.92 2x4sA1 ASN 86 HD21 0.02 -0.06 0.03 -0.04 7.03 6.98 2x4sA1 ASN 86 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 2x4sA1 GLN 87 H 0.04 0.61 0.13 -0.55 8.47 8.71 2x4sA1 GLN 87 HA 0.08 0.15 0.92 -0.75 4.36 4.75 2x4sA1 GLN 87 HB2 -0.00 -0.03 0.03 -0.04 2.15 2.11 2x4sA1 GLN 87 HB3 0.11 -0.02 0.04 -0.04 2.02 2.11 2x4sA1 GLN 87 HG2 0.11 -0.02 -0.03 -0.04 2.40 2.42 2x4sA1 GLN 87 HG3 0.13 0.18 -0.47 -0.04 2.39 2.18 2x4sA1 GLN 87 HE21 0.05 -0.05 -0.04 -0.04 6.97 6.88 2x4sA1 GLN 87 HE22 0.08 0.03 -0.02 -0.04 7.69 7.74 2x4sA1 SER 88 H 0.09 0.11 0.16 -0.55 8.46 8.28 2x4sA1 SER 88 HA 0.05 0.13 0.55 -0.75 4.49 4.47 2x4sA1 SER 88 HB2 0.05 -0.07 0.09 -0.04 3.95 3.97 2x4sA1 SER 88 HB3 0.05 0.09 0.12 -0.04 3.93 4.14 2x4sA1 GLU 89 H 0.05 0.17 0.15 -0.55 8.60 8.42 2x4sA1 GLU 89 HA 0.08 0.18 0.55 -0.75 4.29 4.34 2x4sA1 GLU 89 HB2 0.04 0.01 0.19 -0.04 2.09 2.28 2x4sA1 GLU 89 HB3 0.03 0.04 0.11 -0.04 1.99 2.13 2x4sA1 GLU 89 HG2 0.03 -0.03 0.12 -0.04 2.34 2.42 2x4sA1 GLU 89 HG3 0.03 0.01 -0.07 -0.04 2.34 2.27 2x4sA1 ALA 90 H 0.06 -0.07 -0.83 -0.55 8.40 7.02 2x4sA1 ALA 90 HA 0.03 0.19 0.71 -0.75 4.34 4.50 2x4sA1 ALA 90 HB3 0.02 -0.01 -0.01 -0.04 1.41 1.37 2x4sA1 GLY 91 H 0.07 0.09 -0.05 -0.55 8.43 8.00 2x4sA1 GLY 91 HA2 -0.06 0.11 0.56 -0.51 4.01 4.11 2x4sA1 GLY 91 HA3 -0.10 0.01 0.29 -0.51 4.01 3.70 2x4sA1 SER 92 H -0.20 0.11 0.18 -0.55 8.46 8.00 2x4sA1 SER 92 HA -0.09 0.15 0.78 -0.75 4.49 4.58 2x4sA1 SER 92 HB2 -0.07 0.01 0.08 -0.04 3.95 3.94 2x4sA1 SER 92 HB3 -0.11 -0.07 0.09 -0.04 3.93 3.80 2x4sA1 HIS 93 H 0.03 0.16 0.30 -0.55 8.41 8.35 2x4sA1 HIS 93 HA -0.12 0.17 0.88 -0.75 4.63 4.80 2x4sA1 HIS 93 HB2 0.08 0.00 0.00 -0.04 3.26 3.30 2x4sA1 HIS 93 HB3 -0.25 -0.03 0.05 -0.04 3.20 2.92 2x4sA1 HIS 93 HD2 -0.18 -0.03 0.01 -0.04 6.97 6.72 2x4sA1 HIS 93 HE1 0.05 0.10 -0.12 -0.04 7.75 7.74 2x4sA1 THR 94 H -0.15 0.12 0.27 -0.55 8.28 7.97 2x4sA1 THR 94 HA 0.08 0.41 1.23 -0.75 4.39 5.36 2x4sA1 THR 94 HB -0.03 -0.17 0.16 -0.04 4.32 4.24 2x4sA1 THR 94 HG23 0.07 0.00 -0.18 -0.04 1.22 1.07 2x4sA1 VAL 95 H 0.19 0.81 0.42 -0.55 8.24 9.11 2x4sA1 VAL 95 HA 0.26 0.20 1.05 -0.75 4.13 4.89 2x4sA1 VAL 95 HB 0.37 0.05 0.18 -0.04 2.12 2.68 2x4sA1 VAL 95 HG13 0.38 -0.02 -0.13 -0.04 0.97 1.16 2x4sA1 VAL 95 HG23 0.27 -0.01 -0.14 -0.04 0.95 1.03 2x4sA1 GLN 96 H 0.24 0.50 0.34 -0.55 8.47 9.01 2x4sA1 GLN 96 HA 0.20 0.45 1.23 -0.75 4.36 5.49 2x4sA1 GLN 96 HB2 0.14 -0.07 0.03 -0.04 2.15 2.22 2x4sA1 GLN 96 HB3 0.14 0.06 0.08 -0.04 2.02 2.25 2x4sA1 GLN 96 HG2 0.11 0.02 -0.17 -0.04 2.40 2.31 2x4sA1 GLN 96 HG3 0.12 -0.03 -0.15 -0.04 2.39 2.28 2x4sA1 GLN 96 HE21 0.05 0.08 -0.06 -0.04 6.97 7.00 2x4sA1 GLN 96 HE22 0.06 -0.20 -0.07 -0.04 7.69 7.43 2x4sA1 ARG 97 H 0.19 0.66 0.44 -0.55 8.46 9.20 2x4sA1 ARG 97 HA -0.16 0.37 1.12 -0.75 4.34 4.92 2x4sA1 ARG 97 HB2 -0.51 -0.03 -0.14 -0.04 1.90 1.19 2x4sA1 ARG 97 HB3 0.31 -0.01 0.06 -0.04 1.80 2.12 2x4sA1 ARG 97 HG2 0.11 -0.00 -0.26 -0.04 1.67 1.47 2x4sA1 ARG 97 HG3 -0.70 0.02 -0.03 -0.04 1.67 0.92 2x4sA1 ARG 97 HD2 0.03 -0.02 -0.10 -0.04 3.22 3.09 2x4sA1 ARG 97 HD3 0.19 -0.01 -0.11 -0.04 3.22 3.25 2x4sA1 MET 98 H -0.05 0.51 0.40 -0.55 8.47 8.79 2x4sA1 MET 98 HA -0.19 0.39 1.05 -0.75 4.52 5.02 2x4sA1 MET 98 HB2 -0.11 -0.02 -0.08 -0.04 2.15 1.89 2x4sA1 MET 98 HB3 -0.05 -0.07 0.08 -0.04 2.03 1.94 2x4sA1 MET 98 HG2 -1.14 0.13 -0.00 -0.04 2.63 1.57 2x4sA1 MET 98 HG3 -0.61 -0.03 -0.09 -0.04 2.56 1.79 2x4sA1 MET 98 HE3 -0.03 -0.03 -0.19 -0.04 2.10 1.81 2x4sA1 TYR 99 H -0.22 0.60 0.41 -0.55 8.29 8.52 2x4sA1 TYR 99 HA 0.22 0.19 0.52 -0.75 4.56 4.74 2x4sA1 TYR 99 HB2 0.30 0.09 0.32 -0.04 3.06 3.73 2x4sA1 TYR 99 HB3 -0.02 -0.06 0.17 -0.04 2.98 3.02 2x4sA1 TYR 99 HD2 0.25 0.00 -0.22 -0.04 7.15 7.14 2x4sA1 TYR 99 HE2 0.16 0.00 -0.10 -0.04 6.85 6.87 2x4sA1 GLY 100 H 0.13 0.49 0.43 -0.55 8.43 8.94 2x4sA1 GLY 100 HA2 0.36 -0.02 0.37 -0.51 4.01 4.21 2x4sA1 GLY 100 HA3 0.18 0.27 0.85 -0.51 4.01 4.80 2x4sA1 CYS 101 H 0.09 0.40 0.41 -0.55 8.50 8.86 2x4sA1 CYS 101 HA -0.20 0.21 1.20 -0.75 4.58 5.04 2x4sA1 CYS 101 HB2 0.32 0.12 0.16 -0.04 2.97 3.53 2x4sA1 CYS 101 HB3 0.21 -0.00 0.10 -0.04 2.97 3.23 2x4sA1 ASP 102 H -0.13 0.69 0.47 -0.55 8.40 8.88 2x4sA1 ASP 102 HA 0.05 0.27 1.17 -0.75 4.63 5.37 2x4sA1 ASP 102 HB2 -0.04 -0.16 0.15 -0.04 2.71 2.62 2x4sA1 ASP 102 HB3 0.00 0.09 0.08 -0.04 2.70 2.83 2x4sA1 VAL 103 H 0.01 0.92 0.44 -0.55 8.24 9.07 2x4sA1 VAL 103 HA -0.01 0.17 0.74 -0.75 4.13 4.27 2x4sA1 VAL 103 HB 0.04 -0.01 -0.14 -0.04 2.12 1.97 2x4sA1 VAL 103 HG13 0.04 -0.01 -0.36 -0.04 0.97 0.60 2x4sA1 VAL 103 HG23 -0.10 0.00 -0.10 -0.04 0.95 0.72 2x4sA1 GLY 104 H 0.07 0.44 0.09 -0.55 8.43 8.49 2x4sA1 GLY 104 HA2 0.04 0.11 0.57 -0.51 4.01 4.21 2x4sA1 GLY 104 HA3 0.06 -0.01 0.36 -0.51 4.01 3.91 2x4sA1 SER 105 H 0.07 0.09 0.06 -0.55 8.46 8.13 2x4sA1 SER 105 HA 0.19 0.60 0.38 -0.75 4.49 4.90 2x4sA1 SER 105 HB2 0.04 -0.08 0.05 -0.04 3.95 3.92 2x4sA1 SER 105 HB3 0.04 0.11 0.06 -0.04 3.93 4.10 2x4sA1 ASP 106 H 0.10 -0.03 -0.17 -0.55 8.40 7.76 2x4sA1 ASP 106 HA -0.00 0.19 0.49 -0.75 4.63 4.56 2x4sA1 ASP 106 HB2 0.04 0.05 0.11 -0.04 2.71 2.86 2x4sA1 ASP 106 HB3 0.03 0.00 0.06 -0.04 2.70 2.75 2x4sA1 TRP 107 H 0.44 0.41 -0.82 -0.55 7.97 7.45 2x4sA1 TRP 107 HA 0.06 0.08 0.17 -0.75 4.62 4.17 2x4sA1 TRP 107 HB2 0.01 0.17 -0.30 -0.04 3.23 3.07 2x4sA1 TRP 107 HB3 0.01 -0.08 0.15 -0.04 3.23 3.26 2x4sA1 TRP 107 HD1 0.10 0.21 -0.09 -0.04 7.22 7.40 2x4sA1 TRP 107 HE1 0.16 0.12 -0.03 -0.04 10.20 10.41 2x4sA1 TRP 107 HE3 -0.04 -0.05 -0.02 -0.04 7.59 7.44 2x4sA1 TRP 107 HZ2 -0.12 0.05 -0.07 -0.04 7.44 7.26 2x4sA1 TRP 107 HZ3 -0.08 -0.01 -0.03 -0.04 7.13 6.97 2x4sA1 TRP 107 HH2 -0.11 0.01 -0.19 -0.04 7.19 6.86 2x4sA1 ARG 108 H 0.17 -0.10 -0.47 -0.55 8.46 7.51 2x4sA1 ARG 108 HA 0.14 0.20 0.85 -0.75 4.34 4.78 2x4sA1 ARG 108 HB2 0.09 -0.09 -0.02 -0.04 1.90 1.85 2x4sA1 ARG 108 HB3 0.10 0.03 0.05 -0.04 1.80 1.95 2x4sA1 ARG 108 HG2 0.11 0.13 -0.17 -0.04 1.67 1.69 2x4sA1 ARG 108 HG3 0.08 -0.03 -0.07 -0.04 1.67 1.60 2x4sA1 ARG 108 HD2 0.06 -0.01 0.01 -0.04 3.22 3.25 2x4sA1 ARG 108 HD3 0.06 0.01 0.02 -0.04 3.22 3.27 2x4sA1 PHE 109 H 0.22 0.12 0.14 -0.55 8.34 8.27 2x4sA1 PHE 109 HA 0.01 0.08 0.36 -0.75 4.62 4.32 2x4sA1 PHE 109 HB2 0.00 0.06 0.19 -0.04 3.15 3.36 2x4sA1 PHE 109 HB3 0.01 -0.02 0.07 -0.04 3.06 3.08 2x4sA1 PHE 109 HD2 -0.01 -0.00 -0.04 -0.04 7.28 7.18 2x4sA1 PHE 109 HE2 -0.03 0.02 -0.08 -0.04 7.38 7.25 2x4sA1 PHE 109 HZ -0.04 -0.11 -0.37 -0.04 7.32 6.77 2x4sA1 LEU 110 H -0.71 0.43 0.34 -0.55 8.37 7.88 2x4sA1 LEU 110 HA -0.19 0.15 0.89 -0.75 4.35 4.45 2x4sA1 LEU 110 HB2 -0.13 -0.06 -0.26 -0.04 1.64 1.16 2x4sA1 LEU 110 HB3 -0.21 -0.10 -0.01 -0.04 1.64 1.28 2x4sA1 LEU 110 HG -0.08 -0.01 -0.11 -0.04 1.64 1.40 2x4sA1 LEU 110 HD13 -0.04 -0.00 0.02 -0.04 0.93 0.87 2x4sA1 LEU 110 HD23 -0.03 -0.02 -0.24 -0.04 0.89 0.56 2x4sA1 ARG 111 H -0.60 0.27 0.34 -0.55 8.46 7.92 2x4sA1 ARG 111 HA -0.43 0.17 0.55 -0.75 4.34 3.88 2x4sA1 ARG 111 HB2 0.00 0.03 0.17 -0.04 1.90 2.06 2x4sA1 ARG 111 HB3 -0.10 0.11 -0.10 -0.04 1.80 1.67 2x4sA1 ARG 111 HG2 -0.04 -0.08 -0.06 -0.04 1.67 1.44 2x4sA1 ARG 111 HG3 0.17 -0.00 -0.25 -0.04 1.67 1.54 2x4sA1 ARG 111 HD2 0.08 -0.01 -0.10 -0.04 3.22 3.14 2x4sA1 ARG 111 HD3 0.09 0.02 -0.07 -0.04 3.22 3.22 2x4sA1 GLY 112 H 0.08 0.32 0.25 -0.55 8.43 8.54 2x4sA1 GLY 112 HA2 -0.33 0.26 1.00 -0.51 4.01 4.42 2x4sA1 GLY 112 HA3 0.16 0.00 0.39 -0.51 4.01 4.06 2x4sA1 TYR 113 H -0.34 0.50 0.39 -0.55 8.29 8.29 2x4sA1 TYR 113 HA 0.12 0.14 0.72 -0.75 4.56 4.78 2x4sA1 TYR 113 HB2 0.10 -0.02 -0.06 -0.04 3.06 3.05 2x4sA1 TYR 113 HB3 0.08 0.09 -0.07 -0.04 2.98 3.04 2x4sA1 TYR 113 HD2 0.06 0.01 -0.32 -0.04 7.15 6.86 2x4sA1 TYR 113 HE2 0.02 0.00 -0.26 -0.04 6.85 6.58 2x4sA1 HIS 114 H 0.33 0.24 0.14 -0.55 8.41 8.58 2x4sA1 HIS 114 HA 0.34 0.32 0.96 -0.75 4.63 5.50 2x4sA1 HIS 114 HB2 0.18 0.08 -0.16 -0.04 3.26 3.33 2x4sA1 HIS 114 HB3 0.18 -0.11 0.10 -0.04 3.20 3.32 2x4sA1 HIS 114 HD2 -0.17 0.00 0.00 -0.04 6.97 6.76 2x4sA1 HIS 114 HE1 0.78 -0.02 -0.15 -0.04 7.75 8.32 2x4sA1 GLN 115 H 0.06 0.62 0.44 -0.55 8.47 9.04 2x4sA1 GLN 115 HA 0.45 0.22 1.23 -0.75 4.36 5.51 2x4sA1 GLN 115 HB2 0.15 -0.00 0.00 -0.04 2.15 2.26 2x4sA1 GLN 115 HB3 0.23 0.04 0.12 -0.04 2.02 2.37 2x4sA1 GLN 115 HG2 0.24 -0.01 -0.44 -0.04 2.40 2.15 2x4sA1 GLN 115 HG3 0.19 0.04 -0.11 -0.04 2.39 2.47 2x4sA1 GLN 115 HE21 0.01 0.04 -0.08 -0.04 6.97 6.90 2x4sA1 GLN 115 HE22 0.05 -0.03 -0.11 -0.04 7.69 7.56 2x4sA1 TYR 116 H 0.51 0.58 0.50 -0.55 8.29 9.32 2x4sA1 TYR 116 HA 0.25 0.42 1.23 -0.75 4.56 5.70 2x4sA1 TYR 116 HB2 0.38 -0.09 0.20 -0.04 3.06 3.51 2x4sA1 TYR 116 HB3 0.23 -0.02 0.05 -0.04 2.98 3.20 2x4sA1 TYR 116 HD2 0.36 -0.02 -0.11 -0.04 7.15 7.34 2x4sA1 TYR 116 HE2 0.32 0.00 -0.13 -0.04 6.85 7.00 2x4sA1 ALA 117 H 0.31 0.56 0.35 -0.55 8.40 9.07 2x4sA1 ALA 117 HA 0.29 0.15 0.73 -0.75 4.34 4.75 2x4sA1 ALA 117 HB3 0.16 -0.02 -0.22 -0.04 1.41 1.29 2x4sA1 TYR 118 H 0.31 0.32 0.12 -0.55 8.29 8.48 2x4sA1 TYR 118 HA 0.04 0.27 1.04 -0.75 4.56 5.15 2x4sA1 TYR 118 HB2 -0.13 -0.08 0.08 -0.04 3.06 2.90 2x4sA1 TYR 118 HB3 -0.01 0.03 0.12 -0.04 2.98 3.07 2x4sA1 TYR 118 HD2 -0.25 0.01 -0.01 -0.04 7.15 6.86 2x4sA1 TYR 118 HE2 -0.20 0.03 -0.09 -0.04 6.85 6.54 2x4sA1 ASP 119 H -0.25 0.82 0.42 -0.55 8.40 8.84 2x4sA1 ASP 119 HA -0.16 -0.05 0.43 -0.75 4.63 4.10 2x4sA1 ASP 119 HB2 -0.28 0.14 -0.14 -0.04 2.71 2.39 2x4sA1 ASP 119 HB3 -0.15 0.04 0.23 -0.04 2.70 2.77 2x4sA1 GLY 120 H 0.02 0.10 -0.28 -0.55 8.43 7.72 2x4sA1 GLY 120 HA2 0.04 -0.02 0.17 -0.51 4.01 3.68 2x4sA1 GLY 120 HA3 0.01 0.08 0.27 -0.51 4.01 3.86 2x4sA1 LYS 121 H 0.07 0.23 -0.57 -0.55 8.42 7.59 2x4sA1 LYS 121 HA 0.07 0.12 0.82 -0.75 4.32 4.58 2x4sA1 LYS 121 HB2 0.04 0.08 -0.18 -0.04 1.87 1.78 2x4sA1 LYS 121 HB3 0.07 0.11 -0.01 -0.04 1.79 1.93 2x4sA1 LYS 121 HG2 0.10 0.08 -0.02 -0.04 1.46 1.58 2x4sA1 LYS 121 HG3 0.06 -0.04 0.11 -0.04 1.46 1.55 2x4sA1 LYS 121 HD2 0.04 0.02 0.00 -0.04 1.69 1.71 2x4sA1 LYS 121 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 2x4sA1 LYS 121 HE2 0.04 -0.01 0.03 -0.04 2.99 3.01 2x4sA1 LYS 121 HE3 0.05 -0.02 0.02 -0.04 2.99 2.99 2x4sA1 ASP 122 H 0.10 0.14 0.12 -0.55 8.40 8.22 2x4sA1 ASP 122 HA 0.18 0.10 0.48 -0.75 4.63 4.63 2x4sA1 ASP 122 HB2 0.10 0.01 0.12 -0.04 2.71 2.90 2x4sA1 ASP 122 HB3 0.12 0.00 -0.05 -0.04 2.70 2.74 2x4sA1 TYR 123 H 0.31 0.45 0.35 -0.55 8.29 8.85 2x4sA1 TYR 123 HA 0.12 0.14 1.03 -0.75 4.56 5.10 2x4sA1 TYR 123 HB2 0.20 -0.06 -0.03 -0.04 3.06 3.13 2x4sA1 TYR 123 HB3 0.21 -0.03 -0.01 -0.04 2.98 3.11 2x4sA1 TYR 123 HD2 0.06 0.05 -0.04 -0.04 7.15 7.18 2x4sA1 TYR 123 HE2 -0.14 -0.00 -0.10 -0.04 6.85 6.57 2x4sA1 ILE 124 H 0.40 0.26 0.34 -0.55 8.25 8.71 2x4sA1 ILE 124 HA 0.11 0.46 0.75 -0.75 4.18 4.75 2x4sA1 ILE 124 HB -0.28 0.00 -0.13 -0.04 1.89 1.45 2x4sA1 ILE 124 HG12 0.56 -0.03 -0.12 -0.04 1.49 1.86 2x4sA1 ILE 124 HG13 0.07 0.02 -0.24 -0.04 1.21 1.02 2x4sA1 ILE 124 HG23 0.17 -0.01 -0.10 -0.04 0.93 0.94 2x4sA1 ILE 124 HD13 -0.50 0.02 -0.13 -0.04 0.88 0.23 2x4sA1 ALA 125 H 0.38 0.22 0.28 -0.55 8.40 8.74 2x4sA1 ALA 125 HA 0.51 0.26 1.12 -0.75 4.34 5.47 2x4sA1 ALA 125 HB3 0.21 0.02 0.01 -0.04 1.41 1.62 2x4sA1 LEU 126 H 0.25 0.64 0.37 -0.55 8.37 9.08 2x4sA1 LEU 126 HA -0.71 0.10 0.71 -0.75 4.35 3.69 2x4sA1 LEU 126 HB2 -0.39 0.01 0.15 -0.04 1.64 1.37 2x4sA1 LEU 126 HB3 -0.06 -0.05 0.10 -0.04 1.64 1.58 2x4sA1 LEU 126 HG -0.32 0.05 0.00 -0.04 1.64 1.33 2x4sA1 LEU 126 HD13 -1.28 0.03 -0.19 -0.04 0.93 -0.56 2x4sA1 LEU 126 HD23 -0.17 0.02 -0.11 -0.04 0.89 0.60 2x4sA1 LYS 127 H -0.24 0.53 0.38 -0.55 8.42 8.53 2x4sA1 LYS 127 HA 0.01 0.20 0.71 -0.75 4.32 4.48 2x4sA1 LYS 127 HB2 -0.06 -0.09 0.12 -0.04 1.87 1.79 2x4sA1 LYS 127 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.80 2x4sA1 LYS 127 HG2 0.03 0.02 -0.07 -0.04 1.46 1.40 2x4sA1 LYS 127 HG3 0.02 0.07 -0.23 -0.04 1.46 1.28 2x4sA1 LYS 127 HD2 0.05 0.14 -0.35 -0.04 1.69 1.49 2x4sA1 LYS 127 HD3 0.01 -0.11 -0.17 -0.04 1.68 1.37 2x4sA1 LYS 127 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.90 2x4sA1 LYS 127 HE3 0.03 0.03 -0.05 -0.04 2.99 2.96 2x4sA1 GLU 128 H 0.02 0.18 0.17 -0.55 8.60 8.42 2x4sA1 GLU 128 HA 0.05 0.14 0.40 -0.75 4.29 4.12 2x4sA1 GLU 128 HB2 0.02 -0.07 0.15 -0.04 2.09 2.15 2x4sA1 GLU 128 HB3 0.02 0.08 -0.02 -0.04 1.99 2.04 2x4sA1 GLU 128 HG2 0.04 0.05 0.10 -0.04 2.34 2.49 2x4sA1 GLU 128 HG3 0.03 -0.02 0.11 -0.04 2.34 2.42 2x4sA1 ASP 129 H -0.01 -0.01 -0.31 -0.55 8.40 7.52 2x4sA1 ASP 129 HA 0.02 0.16 0.38 -0.75 4.63 4.44 2x4sA1 ASP 129 HB2 -0.00 0.07 0.07 -0.04 2.71 2.80 2x4sA1 ASP 129 HB3 0.01 0.03 0.06 -0.04 2.70 2.76 2x4sA1 LEU 130 H -0.05 0.81 -0.32 -0.55 8.37 8.26 2x4sA1 LEU 130 HA -0.13 -0.01 0.27 -0.75 4.35 3.73 2x4sA1 LEU 130 HB2 -0.01 0.17 0.05 -0.04 1.64 1.81 2x4sA1 LEU 130 HB3 -0.04 -0.12 0.17 -0.04 1.64 1.61 2x4sA1 LEU 130 HG 0.09 0.23 -0.18 -0.04 1.64 1.73 2x4sA1 LEU 130 HD13 0.18 -0.04 -0.05 -0.04 0.93 0.99 2x4sA1 LEU 130 HD23 0.05 0.03 -0.08 -0.04 0.89 0.84 2x4sA1 ARG 131 H -0.14 -0.26 -0.09 -0.55 8.46 7.41 2x4sA1 ARG 131 HA -0.09 0.14 0.59 -0.75 4.34 4.23 2x4sA1 ARG 131 HB2 -0.02 -0.06 -0.16 -0.04 1.90 1.62 2x4sA1 ARG 131 HB3 0.00 -0.03 0.02 -0.04 1.80 1.75 2x4sA1 ARG 131 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.64 2x4sA1 ARG 131 HG3 -0.02 0.26 -0.45 -0.04 1.67 1.41 2x4sA1 ARG 131 HD2 0.02 -0.04 -0.02 -0.04 3.22 3.13 2x4sA1 ARG 131 HD3 0.01 0.04 -0.03 -0.04 3.22 3.19 2x4sA1 SER 132 H -0.18 -0.13 0.18 -0.55 8.46 7.78 2x4sA1 SER 132 HA 0.01 0.27 1.01 -0.75 4.49 5.03 2x4sA1 SER 132 HB2 0.04 0.11 0.09 -0.04 3.95 4.14 2x4sA1 SER 132 HB3 0.01 0.07 -0.05 -0.04 3.93 3.92 2x4sA1 TRP 133 H 0.28 0.20 0.20 -0.55 7.97 8.10 2x4sA1 TRP 133 HA 0.11 0.32 0.98 -0.75 4.62 5.27 2x4sA1 TRP 133 HB2 0.05 0.01 0.03 -0.04 3.23 3.27 2x4sA1 TRP 133 HB3 0.08 -0.03 -0.05 -0.04 3.23 3.18 2x4sA1 TRP 133 HD1 0.10 0.06 -0.06 -0.04 7.22 7.28 2x4sA1 TRP 133 HE1 0.13 -0.04 -0.22 -0.04 10.20 10.02 2x4sA1 TRP 133 HE3 0.29 -0.05 -0.38 -0.04 7.59 7.40 2x4sA1 TRP 133 HZ2 -0.10 -0.05 -0.25 -0.04 7.44 7.00 2x4sA1 TRP 133 HZ3 0.57 0.06 -0.19 -0.04 7.13 7.52 2x4sA1 TRP 133 HH2 -0.26 0.03 -0.15 -0.04 7.19 6.76 2x4sA1 THR 134 H 0.33 0.37 0.26 -0.55 8.28 8.70 2x4sA1 THR 134 HA 0.10 0.21 0.99 -0.75 4.39 4.94 2x4sA1 THR 134 HB 0.13 -0.05 0.18 -0.04 4.32 4.54 2x4sA1 THR 134 HG23 0.06 0.01 -0.21 -0.04 1.22 1.04 2x4sA1 ALA 135 H 0.01 0.20 0.03 -0.55 8.40 8.10 2x4sA1 ALA 135 HA -0.13 0.19 0.81 -0.75 4.34 4.45 2x4sA1 ALA 135 HB3 -0.20 -0.00 -0.14 -0.04 1.41 1.03 2x4sA1 ALA 136 H -0.14 0.50 0.29 -0.55 8.40 8.51 2x4sA1 ALA 136 HA -0.00 0.14 0.50 -0.75 4.34 4.22 2x4sA1 ALA 136 HB3 0.04 0.01 -0.03 -0.04 1.41 1.39 2x4sA1 ASP 137 H -0.14 0.01 0.07 -0.55 8.40 7.79 2x4sA1 ASP 137 HA -0.03 0.26 0.55 -0.75 4.63 4.67 2x4sA1 ASP 137 HB2 0.05 -0.06 0.23 -0.04 2.71 2.89 2x4sA1 ASP 137 HB3 0.07 0.21 -0.07 -0.04 2.70 2.86 2x4sA1 MET 138 H -0.05 0.25 0.17 -0.55 8.47 8.28 2x4sA1 MET 138 HA -0.15 0.12 0.35 -0.75 4.52 4.08 2x4sA1 MET 138 HB2 -0.07 0.05 0.17 -0.04 2.15 2.26 2x4sA1 MET 138 HB3 -0.14 0.06 0.08 -0.04 2.03 1.99 2x4sA1 MET 138 HG2 -0.09 0.07 0.02 -0.04 2.63 2.59 2x4sA1 MET 138 HG3 -0.14 -0.03 0.03 -0.04 2.56 2.37 2x4sA1 MET 138 HE3 -0.04 0.02 0.02 -0.04 2.10 2.06 2x4sA1 ALA 139 H -0.22 0.16 -0.02 -0.55 8.40 7.78 2x4sA1 ALA 139 HA -0.58 0.13 0.48 -0.75 4.34 3.61 2x4sA1 ALA 139 HB3 -0.36 0.05 0.03 -0.04 1.41 1.09 2x4sA1 ALA 140 H -0.37 0.08 -0.31 -0.55 8.40 7.26 2x4sA1 ALA 140 HA -1.06 0.05 0.43 -0.75 4.34 3.01 2x4sA1 ALA 140 HB3 -0.73 0.03 0.18 -0.04 1.41 0.86 2x4sA1 GLN 141 H -0.34 0.38 -0.27 -0.55 8.47 7.70 2x4sA1 GLN 141 HA -0.37 -0.01 0.45 -0.75 4.36 3.68 2x4sA1 GLN 141 HB2 -0.28 0.34 0.23 -0.04 2.15 2.40 2x4sA1 GLN 141 HB3 -0.36 -0.03 0.00 -0.04 2.02 1.59 2x4sA1 GLN 141 HG2 -0.19 0.17 -0.00 -0.04 2.40 2.33 2x4sA1 GLN 141 HG3 -0.15 -0.02 -0.03 -0.04 2.39 2.15 2x4sA1 GLN 141 HE21 -0.05 -0.00 -0.00 -0.04 6.97 6.87 2x4sA1 GLN 141 HE22 -0.08 0.05 -0.08 -0.04 7.69 7.54 2x4sA1 THR 142 H -0.42 0.40 -0.17 -0.55 8.28 7.54 2x4sA1 THR 142 HA -0.27 0.04 0.43 -0.75 4.39 3.83 2x4sA1 THR 142 HB -0.67 0.16 0.20 -0.04 4.32 3.97 2x4sA1 THR 142 HG23 -0.28 -0.01 -0.07 -0.04 1.22 0.83 2x4sA1 THR 143 H -0.44 0.45 -0.06 -0.55 8.28 7.68 2x4sA1 THR 143 HA -0.51 0.04 0.44 -0.75 4.39 3.60 2x4sA1 THR 143 HB -0.65 0.12 0.06 -0.04 4.32 3.80 2x4sA1 THR 143 HG23 -1.56 -0.02 -0.07 -0.04 1.22 -0.47 2x4sA1 LYS 144 H -0.51 0.48 -0.39 -0.55 8.42 7.45 2x4sA1 LYS 144 HA -0.56 -0.05 0.35 -0.75 4.32 3.31 2x4sA1 LYS 144 HB2 -0.27 -0.04 0.05 -0.04 1.87 1.57 2x4sA1 LYS 144 HB3 -0.39 0.24 0.24 -0.04 1.79 1.84 2x4sA1 LYS 144 HG2 -0.04 0.03 -0.21 -0.04 1.46 1.20 2x4sA1 LYS 144 HG3 0.09 -0.11 0.01 -0.04 1.46 1.40 2x4sA1 LYS 144 HD2 -0.04 -0.10 -0.06 -0.04 1.69 1.45 2x4sA1 LYS 144 HD3 -0.11 0.05 0.01 -0.04 1.68 1.59 2x4sA1 LYS 144 HE2 0.23 -0.16 0.06 -0.04 2.99 3.07 2x4sA1 LYS 144 HE3 0.09 0.10 0.03 -0.04 2.99 3.18 2x4sA1 HIS 145 H -0.36 0.56 -0.06 -0.55 8.41 8.01 2x4sA1 HIS 145 HA -0.07 0.02 0.51 -0.75 4.63 4.33 2x4sA1 HIS 145 HB2 -0.13 0.13 0.17 -0.04 3.26 3.39 2x4sA1 HIS 145 HB3 -0.08 -0.03 0.05 -0.04 3.20 3.10 2x4sA1 HIS 145 HD2 -0.05 -0.04 -0.03 -0.04 6.97 6.81 2x4sA1 HIS 145 HE1 -0.08 -0.02 -0.03 -0.04 7.75 7.58 2x4sA1 LYS 146 H -0.17 0.46 -0.25 -0.55 8.42 7.90 2x4sA1 LYS 146 HA -0.00 0.04 0.41 -0.75 4.32 4.01 2x4sA1 LYS 146 HB2 -0.10 0.02 0.10 -0.04 1.87 1.84 2x4sA1 LYS 146 HB3 -0.30 0.13 0.22 -0.04 1.79 1.80 2x4sA1 LYS 146 HG2 0.18 -0.03 -0.19 -0.04 1.46 1.37 2x4sA1 LYS 146 HG3 0.03 -0.02 0.04 -0.04 1.46 1.48 2x4sA1 LYS 146 HD2 -0.05 -0.00 -0.02 -0.04 1.69 1.57 2x4sA1 LYS 146 HD3 -0.16 -0.02 -0.01 -0.04 1.68 1.44 2x4sA1 LYS 146 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2x4sA1 LYS 146 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2x4sA1 TRP 147 H -0.10 0.41 -0.27 -0.55 7.97 7.47 2x4sA1 TRP 147 HA -0.15 0.05 0.50 -0.75 4.62 4.26 2x4sA1 TRP 147 HB2 -0.70 0.11 0.09 -0.04 3.23 2.68 2x4sA1 TRP 147 HB3 -0.47 -0.12 -0.07 -0.04 3.23 2.52 2x4sA1 TRP 147 HD1 -0.18 0.01 -0.32 -0.04 7.22 6.69 2x4sA1 TRP 147 HE1 -0.18 0.02 -0.07 -0.04 10.20 9.93 2x4sA1 TRP 147 HE3 -2.58 -0.03 -0.16 -0.04 7.59 4.79 2x4sA1 TRP 147 HZ2 -0.26 0.02 -0.08 -0.04 7.44 7.08 2x4sA1 TRP 147 HZ3 -0.30 -0.02 -0.16 -0.04 7.13 6.61 2x4sA1 TRP 147 HH2 -0.24 0.00 -0.11 -0.04 7.19 6.80 2x4sA1 GLU 148 H 0.05 0.64 0.02 -0.55 8.60 8.76 2x4sA1 GLU 148 HA 0.14 -0.02 0.55 -0.75 4.29 4.21 2x4sA1 GLU 148 HB2 0.07 0.10 0.18 -0.04 2.09 2.39 2x4sA1 GLU 148 HB3 0.06 -0.01 0.07 -0.04 1.99 2.07 2x4sA1 GLU 148 HG2 0.26 -0.03 0.10 -0.04 2.34 2.63 2x4sA1 GLU 148 HG3 0.19 0.07 0.14 -0.04 2.34 2.69 2x4sA1 ALA 149 H 0.02 0.34 -0.46 -0.55 8.40 7.74 2x4sA1 ALA 149 HA -0.10 0.05 0.43 -0.75 4.34 3.97 2x4sA1 ALA 149 HB3 0.00 0.08 0.11 -0.04 1.41 1.57 2x4sA1 ALA 150 H 0.04 0.32 -0.05 -0.55 8.40 8.16 2x4sA1 ALA 150 HA 0.09 0.14 0.49 -0.75 4.34 4.31 2x4sA1 ALA 150 HB3 0.03 -0.01 0.14 -0.04 1.41 1.53 2x4sA1 HIS 151 H -0.16 0.31 -0.94 -0.55 8.41 7.08 2x4sA1 HIS 151 HA 0.08 0.07 0.30 -0.75 4.63 4.33 2x4sA1 HIS 151 HB2 0.01 0.17 -0.06 -0.04 3.26 3.34 2x4sA1 HIS 151 HB3 0.02 -0.13 0.19 -0.04 3.20 3.24 2x4sA1 HIS 151 HD2 0.02 0.00 -0.12 -0.04 6.97 6.82 2x4sA1 HIS 151 HE1 0.02 -0.05 0.03 -0.04 7.75 7.72 2x4sA1 VAL 152 H 0.03 0.24 -0.49 -0.55 8.24 7.47 2x4sA1 VAL 152 HA -0.11 0.07 0.34 -0.75 4.13 3.67 2x4sA1 VAL 152 HB 0.04 -0.01 0.00 -0.04 2.12 2.10 2x4sA1 VAL 152 HG13 -0.64 -0.01 -0.20 -0.04 0.97 0.08 2x4sA1 VAL 152 HG23 -0.55 0.02 0.04 -0.04 0.95 0.42 2x4sA1 ALA 153 H 0.31 0.18 -0.35 -0.55 8.40 8.00 2x4sA1 ALA 153 HA 0.08 -0.01 0.28 -0.75 4.34 3.92 2x4sA1 ALA 153 HB3 0.09 0.04 -0.11 -0.04 1.41 1.39 2x4sA1 GLU 154 H 0.09 0.60 -0.20 -0.55 8.60 8.54 2x4sA1 GLU 154 HA 0.02 0.13 0.69 -0.75 4.29 4.37 2x4sA1 GLU 154 HB2 0.08 0.21 0.19 -0.04 2.09 2.53 2x4sA1 GLU 154 HB3 0.02 -0.03 0.01 -0.04 1.99 1.96 2x4sA1 GLU 154 HG2 0.06 -0.00 0.05 -0.04 2.34 2.41 2x4sA1 GLU 154 HG3 0.05 0.01 0.06 -0.04 2.34 2.43 2x4sA1 GLN 155 H 0.00 0.36 -0.04 -0.55 8.47 8.25 2x4sA1 GLN 155 HA -0.02 0.07 0.52 -0.75 4.36 4.18 2x4sA1 GLN 155 HB2 -0.08 0.10 0.12 -0.04 2.15 2.26 2x4sA1 GLN 155 HB3 -0.05 -0.04 0.03 -0.04 2.02 1.92 2x4sA1 GLN 155 HG2 -0.03 -0.02 0.00 -0.04 2.40 2.32 2x4sA1 GLN 155 HG3 -0.00 0.05 0.03 -0.04 2.39 2.42 2x4sA1 GLN 155 HE21 -0.05 -0.01 -0.01 -0.04 6.97 6.86 2x4sA1 GLN 155 HE22 -0.04 -0.03 -0.01 -0.04 7.69 7.57 2x4sA1 LEU 156 H -0.05 0.47 -0.02 -0.55 8.37 8.22 2x4sA1 LEU 156 HA -0.06 0.02 0.46 -0.75 4.35 4.01 2x4sA1 LEU 156 HB2 -0.08 0.06 0.11 -0.04 1.64 1.70 2x4sA1 LEU 156 HB3 -0.09 -0.01 -0.07 -0.04 1.64 1.43 2x4sA1 LEU 156 HG -0.18 0.13 -0.05 -0.04 1.64 1.51 2x4sA1 LEU 156 HD13 -0.19 -0.02 -0.12 -0.04 0.93 0.56 2x4sA1 LEU 156 HD23 -0.31 -0.01 -0.03 -0.04 0.89 0.50 2x4sA1 ARG 157 H -0.04 0.56 -0.11 -0.55 8.46 8.32 2x4sA1 ARG 157 HA -0.06 -0.04 0.40 -0.75 4.34 3.89 2x4sA1 ARG 157 HB2 -0.05 0.35 0.30 -0.04 1.90 2.46 2x4sA1 ARG 157 HB3 -0.04 0.09 0.15 -0.04 1.80 1.96 2x4sA1 ARG 157 HG2 -0.07 -0.04 -0.09 -0.04 1.67 1.42 2x4sA1 ARG 157 HG3 -0.09 -0.10 0.08 -0.04 1.67 1.51 2x4sA1 ARG 157 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.15 2x4sA1 ARG 157 HD3 -0.03 0.26 0.12 -0.04 3.22 3.53 2x4sA1 ALA 158 H -0.02 0.30 -0.63 -0.55 8.40 7.50 2x4sA1 ALA 158 HA -0.07 0.04 0.45 -0.75 4.34 4.02 2x4sA1 ALA 158 HB3 -0.01 0.05 0.10 -0.04 1.41 1.51 2x4sA1 TYR 159 H 0.10 0.51 -0.06 -0.55 8.29 8.28 2x4sA1 TYR 159 HA -0.00 -0.02 0.76 -0.75 4.56 4.55 2x4sA1 TYR 159 HB2 -0.04 0.02 0.12 -0.04 3.06 3.12 2x4sA1 TYR 159 HB3 -0.06 0.13 0.25 -0.04 2.98 3.26 2x4sA1 TYR 159 HD2 0.02 0.02 -0.07 -0.04 7.15 7.09 2x4sA1 TYR 159 HE2 0.24 0.01 -0.12 -0.04 6.85 6.94 2x4sA1 LEU 160 H 0.09 0.75 0.07 -0.55 8.37 8.73 2x4sA1 LEU 160 HA -0.08 -0.02 0.26 -0.75 4.35 3.76 2x4sA1 LEU 160 HB2 -0.03 0.09 0.02 -0.04 1.64 1.68 2x4sA1 LEU 160 HB3 0.12 -0.01 0.04 -0.04 1.64 1.74 2x4sA1 LEU 160 HG 0.18 0.13 -0.04 -0.04 1.64 1.87 2x4sA1 LEU 160 HD13 0.08 -0.03 -0.15 -0.04 0.93 0.79 2x4sA1 LEU 160 HD23 0.36 0.02 -0.03 -0.04 0.89 1.19 2x4sA1 GLU 161 H -0.26 0.49 -0.28 -0.55 8.60 8.00 2x4sA1 GLU 161 HA -1.22 0.10 0.64 -0.75 4.29 3.06 2x4sA1 GLU 161 HB2 -0.29 0.17 0.10 -0.04 2.09 2.04 2x4sA1 GLU 161 HB3 -0.38 -0.06 0.07 -0.04 1.99 1.58 2x4sA1 GLU 161 HG2 -1.18 -0.04 -0.02 -0.04 2.34 1.06 2x4sA1 GLU 161 HG3 -0.54 -0.03 -0.01 -0.04 2.34 1.73 2x4sA1 GLY 162 H -0.19 0.19 -0.49 -0.55 8.43 7.40 2x4sA1 GLY 162 HA2 -0.09 0.20 0.93 -0.51 4.01 4.54 2x4sA1 GLY 162 HA3 -0.08 0.08 0.35 -0.51 4.01 3.85 2x4sA1 THR 163 H -0.04 0.30 0.25 -0.55 8.28 8.24 2x4sA1 THR 163 HA 0.11 0.02 0.38 -0.75 4.39 4.14 2x4sA1 THR 163 HB -0.11 0.01 0.23 -0.04 4.32 4.40 2x4sA1 THR 163 HG23 0.31 -0.00 -0.09 -0.04 1.22 1.40 2x4sA1 CYS 164 H -0.41 0.72 -0.17 -0.55 8.50 8.09 2x4sA1 CYS 164 HA -0.07 -0.01 0.28 -0.75 4.58 4.02 2x4sA1 CYS 164 HB2 -0.90 -0.05 -0.11 -0.04 2.97 1.87 2x4sA1 CYS 164 HB3 -0.20 0.15 0.05 -0.04 2.97 2.93 2x4sA1 VAL 165 H -0.06 0.19 -0.28 -0.55 8.24 7.54 2x4sA1 VAL 165 HA 0.02 0.01 0.44 -0.75 4.13 3.85 2x4sA1 VAL 165 HB 0.05 0.03 -0.06 -0.04 2.12 2.11 2x4sA1 VAL 165 HG13 0.25 0.01 -0.05 -0.04 0.97 1.15 2x4sA1 VAL 165 HG23 -0.03 -0.02 -0.13 -0.04 0.95 0.72 2x4sA1 GLU 166 H -0.04 0.87 -0.05 -0.55 8.60 8.83 2x4sA1 GLU 166 HA -0.11 0.01 0.41 -0.75 4.29 3.84 2x4sA1 GLU 166 HB2 -0.09 -0.03 -0.02 -0.04 2.09 1.90 2x4sA1 GLU 166 HB3 -0.08 0.09 0.07 -0.04 1.99 2.02 2x4sA1 GLU 166 HG2 -0.49 -0.01 -0.23 -0.04 2.34 1.56 2x4sA1 GLU 166 HG3 -0.21 -0.01 -0.00 -0.04 2.34 2.07 2x4sA1 TRP 167 H 0.14 0.71 -0.18 -0.55 7.97 8.09 2x4sA1 TRP 167 HA -0.29 0.00 0.44 -0.75 4.62 4.02 2x4sA1 TRP 167 HB2 -0.03 0.18 0.13 -0.04 3.23 3.47 2x4sA1 TRP 167 HB3 -0.21 -0.07 -0.03 -0.04 3.23 2.88 2x4sA1 TRP 167 HD1 -0.01 0.09 0.03 -0.04 7.22 7.29 2x4sA1 TRP 167 HE1 0.03 -0.03 -0.01 -0.04 10.20 10.14 2x4sA1 TRP 167 HE3 -0.80 -0.05 0.05 -0.04 7.59 6.75 2x4sA1 TRP 167 HZ2 0.08 -0.02 -0.01 -0.04 7.44 7.45 2x4sA1 TRP 167 HZ3 -0.00 0.02 -0.00 -0.04 7.13 7.11 2x4sA1 TRP 167 HH2 0.20 0.01 0.01 -0.04 7.19 7.36 2x4sA1 LEU 168 H 0.06 0.57 -0.08 -0.55 8.37 8.36 2x4sA1 LEU 168 HA 0.14 -0.03 0.49 -0.75 4.35 4.19 2x4sA1 LEU 168 HB2 0.07 0.04 0.11 -0.04 1.64 1.83 2x4sA1 LEU 168 HB3 -0.07 0.13 0.14 -0.04 1.64 1.79 2x4sA1 LEU 168 HG -0.26 0.04 -0.26 -0.04 1.64 1.12 2x4sA1 LEU 168 HD13 -0.05 -0.03 -0.05 -0.04 0.93 0.76 2x4sA1 LEU 168 HD23 0.02 -0.04 -0.27 -0.04 0.89 0.56 2x4sA1 ARG 169 H -0.19 0.63 -0.17 -0.55 8.46 8.18 2x4sA1 ARG 169 HA -0.75 0.04 0.37 -0.75 4.34 3.25 2x4sA1 ARG 169 HB2 -0.12 0.15 0.13 -0.04 1.90 2.02 2x4sA1 ARG 169 HB3 0.04 -0.05 -0.00 -0.04 1.80 1.74 2x4sA1 ARG 169 HG2 -0.35 -0.04 0.01 -0.04 1.67 1.24 2x4sA1 ARG 169 HG3 -0.12 0.14 0.02 -0.04 1.67 1.68 2x4sA1 ARG 169 HD2 0.31 -0.06 -0.00 -0.04 3.22 3.43 2x4sA1 ARG 169 HD3 0.28 0.17 0.05 -0.04 3.22 3.68 2x4sA1 ARG 170 H -0.26 0.35 -0.22 -0.55 8.46 7.78 2x4sA1 ARG 170 HA -0.15 0.03 0.45 -0.75 4.34 3.91 2x4sA1 ARG 170 HB2 -0.45 0.03 0.13 -0.04 1.90 1.56 2x4sA1 ARG 170 HB3 -0.42 0.14 0.21 -0.04 1.80 1.69 2x4sA1 ARG 170 HG2 -0.06 -0.00 -0.20 -0.04 1.67 1.38 2x4sA1 ARG 170 HG3 -0.14 -0.04 0.01 -0.04 1.67 1.46 2x4sA1 ARG 170 HD2 -0.73 -0.00 0.01 -0.04 3.22 2.46 2x4sA1 ARG 170 HD3 -0.57 -0.02 0.00 -0.04 3.22 2.60 2x4sA1 TYR 171 H -0.32 0.66 -0.04 -0.55 8.29 8.04 2x4sA1 TYR 171 HA -0.06 -0.02 0.38 -0.75 4.56 4.11 2x4sA1 TYR 171 HB2 -0.25 0.16 0.17 -0.04 3.06 3.09 2x4sA1 TYR 171 HB3 -0.58 -0.09 0.01 -0.04 2.98 2.28 2x4sA1 TYR 171 HD2 0.17 -0.03 -0.05 -0.04 7.15 7.20 2x4sA1 TYR 171 HE2 0.27 -0.03 -0.08 -0.04 6.85 6.96 2x4sA1 LEU 172 H -0.30 0.65 -0.24 -0.55 8.37 7.93 2x4sA1 LEU 172 HA -0.44 -0.04 0.23 -0.75 4.35 3.35 2x4sA1 LEU 172 HB2 -0.83 0.09 0.10 -0.04 1.64 0.96 2x4sA1 LEU 172 HB3 -0.51 0.00 -0.05 -0.04 1.64 1.04 2x4sA1 LEU 172 HG -0.49 -0.04 -0.00 -0.04 1.64 1.07 2x4sA1 LEU 172 HD13 -1.03 -0.02 -0.20 -0.04 0.93 -0.36 2x4sA1 LEU 172 HD23 -0.77 -0.02 -0.08 -0.04 0.89 -0.03 2x4sA1 GLU 173 H -0.10 0.43 -0.38 -0.55 8.60 8.00 2x4sA1 GLU 173 HA 0.09 0.08 0.65 -0.75 4.29 4.35 2x4sA1 GLU 173 HB2 0.01 0.10 0.17 -0.04 2.09 2.34 2x4sA1 GLU 173 HB3 0.05 -0.09 0.03 -0.04 1.99 1.94 2x4sA1 GLU 173 HG2 0.25 -0.05 0.00 -0.04 2.34 2.50 2x4sA1 GLU 173 HG3 0.33 0.18 0.03 -0.04 2.34 2.84 2x4sA1 ASN 174 H -0.05 0.58 0.04 -0.55 8.53 8.56 2x4sA1 ASN 174 HA 0.04 0.04 0.58 -0.75 4.76 4.66 2x4sA1 ASN 174 HB2 0.15 0.02 0.17 -0.04 2.88 3.18 2x4sA1 ASN 174 HB3 0.20 0.03 0.09 -0.04 2.79 3.06 2x4sA1 ASN 174 HD21 0.07 -0.07 -0.01 -0.04 7.03 6.98 2x4sA1 ASN 174 HD22 0.21 0.02 -0.01 -0.04 7.74 7.91 2x4sA1 GLY 175 H -0.36 0.81 -0.04 -0.55 8.43 8.29 2x4sA1 GLY 175 HA2 -0.07 0.10 0.77 -0.51 4.01 4.30 2x4sA1 GLY 175 HA3 -1.09 -0.05 0.37 -0.51 4.01 2.74 2x4sA1 LYS 176 H -0.07 0.38 -0.72 -0.55 8.42 7.46 2x4sA1 LYS 176 HA -0.07 0.23 0.42 -0.75 4.32 4.15 2x4sA1 LYS 176 HB2 0.01 -0.02 0.03 -0.04 1.87 1.86 2x4sA1 LYS 176 HB3 0.01 0.17 0.17 -0.04 1.79 2.10 2x4sA1 LYS 176 HG2 0.00 0.09 0.08 -0.04 1.46 1.59 2x4sA1 LYS 176 HG3 0.00 -0.12 0.03 -0.04 1.46 1.34 2x4sA1 LYS 176 HD2 0.01 -0.03 0.01 -0.04 1.69 1.64 2x4sA1 LYS 176 HD3 0.01 0.10 0.09 -0.04 1.68 1.84 2x4sA1 LYS 176 HE2 0.02 0.04 0.06 -0.04 2.99 3.06 2x4sA1 LYS 176 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 2x4sA1 GLU 177 H -0.01 0.13 -0.11 -0.55 8.60 8.07 2x4sA1 GLU 177 HA 0.01 0.08 0.24 -0.75 4.29 3.87 2x4sA1 GLU 177 HB2 0.03 -0.04 0.05 -0.04 2.09 2.09 2x4sA1 GLU 177 HB3 0.02 0.03 -0.04 -0.04 1.99 1.97 2x4sA1 GLU 177 HG2 0.02 0.02 0.03 -0.04 2.34 2.37 2x4sA1 GLU 177 HG3 0.02 0.00 0.04 -0.04 2.34 2.37 2x4sA1 THR 178 H -0.06 0.08 -0.69 -0.55 8.28 7.07 2x4sA1 THR 178 HA -0.03 0.17 0.76 -0.75 4.39 4.54 2x4sA1 THR 178 HB 0.03 -0.07 0.12 -0.04 4.32 4.37 2x4sA1 THR 178 HG23 0.11 0.01 -0.10 -0.04 1.22 1.19 2x4sA1 LEU 179 H -0.24 0.65 0.23 -0.55 8.37 8.46 2x4sA1 LEU 179 HA -0.00 0.02 0.33 -0.75 4.35 3.94 2x4sA1 LEU 179 HB2 -0.32 0.11 0.04 -0.04 1.64 1.43 2x4sA1 LEU 179 HB3 -0.16 -0.06 0.05 -0.04 1.64 1.43 2x4sA1 LEU 179 HG -0.70 -0.01 0.17 -0.04 1.64 1.06 2x4sA1 LEU 179 HD13 -1.56 -0.01 -0.12 -0.04 0.93 -0.80 2x4sA1 LEU 179 HD23 0.09 -0.02 -0.01 -0.04 0.89 0.91 2x4sA1 GLN 180 H -0.03 0.41 -0.08 -0.55 8.47 8.23 2x4sA1 GLN 180 HA 0.21 0.14 0.57 -0.75 4.36 4.52 2x4sA1 GLN 180 HB2 0.06 0.10 0.07 -0.04 2.15 2.34 2x4sA1 GLN 180 HB3 0.14 -0.04 0.14 -0.04 2.02 2.21 2x4sA1 GLN 180 HG2 0.02 -0.05 -0.07 -0.04 2.40 2.26 2x4sA1 GLN 180 HG3 0.00 0.05 0.12 -0.04 2.39 2.52 2x4sA1 GLN 180 HE21 0.50 -0.09 -0.09 -0.04 6.97 7.25 2x4sA1 GLN 180 HE22 0.28 0.26 -0.18 -0.04 7.69 8.01 2x4sA1 ARG 181 H 0.08 0.22 -0.56 -0.55 8.46 7.65 2x4sA1 ARG 181 HA 0.10 0.06 0.56 -0.75 4.34 4.31 2x4sA1 ARG 181 HB2 0.08 -0.10 0.02 -0.04 1.90 1.86 2x4sA1 ARG 181 HB3 0.04 0.08 0.03 -0.04 1.80 1.91 2x4sA1 ARG 181 HG2 -0.02 0.72 0.12 -0.04 1.67 2.45 2x4sA1 ARG 181 HG3 0.07 -0.13 -0.26 -0.04 1.67 1.31 2x4sA1 ARG 181 HD2 -0.00 -0.10 -0.04 -0.04 3.22 3.04 2x4sA1 ARG 181 HD3 -0.03 0.07 0.14 -0.04 3.22 3.36 2x4sA1 THR 182 H 0.14 0.20 0.13 -0.55 8.28 8.20 2x4sA1 THR 182 HA 0.35 0.19 0.38 -0.75 4.39 4.57 2x4sA1 THR 182 HB 0.25 -0.05 0.01 -0.04 4.32 4.49 2x4sA1 THR 182 HG23 0.16 0.01 -0.15 -0.04 1.22 1.20 2x4sA1 ASP 183 H 0.31 0.26 0.20 -0.55 8.40 8.62 2x4sA1 ASP 183 HA 0.11 0.10 0.94 -0.75 4.63 5.03 2x4sA1 ASP 183 HB2 0.19 -0.17 0.17 -0.04 2.71 2.86 2x4sA1 ASP 183 HB3 0.10 0.15 0.13 -0.04 2.70 3.04 2x4sA1 ALA 184 H 0.08 0.14 0.19 -0.55 8.40 8.26 2x4sA1 ALA 184 HA -0.03 -0.05 0.46 -0.75 4.34 3.96 2x4sA1 ALA 184 HB3 0.05 0.16 0.14 -0.04 1.41 1.71 2x4sA1 PRO 185 HA 0.25 0.21 0.31 -0.51 4.44 4.70 2x4sA1 PRO 185 HB2 0.07 -0.03 -0.14 -0.04 2.28 2.14 2x4sA1 PRO 185 HB3 -0.05 0.01 -0.08 -0.04 2.02 1.86 2x4sA1 PRO 185 HG2 -0.02 0.01 0.01 -0.04 2.03 2.00 2x4sA1 PRO 185 HG3 -0.13 -0.01 -0.10 -0.04 2.03 1.75 2x4sA1 PRO 185 HD2 -0.07 0.05 0.05 -0.04 3.68 3.67 2x4sA1 PRO 185 HD3 -0.49 0.14 0.04 -0.04 3.65 3.30 2x4sA1 LYS 186 H 0.17 0.67 0.22 -0.55 8.42 8.93 2x4sA1 LYS 186 HA 0.09 0.11 0.86 -0.75 4.32 4.63 2x4sA1 LYS 186 HB2 0.10 -0.00 0.16 -0.04 1.87 2.09 2x4sA1 LYS 186 HB3 0.08 -0.04 0.03 -0.04 1.79 1.82 2x4sA1 LYS 186 HG2 0.05 -0.00 0.02 -0.04 1.46 1.49 2x4sA1 LYS 186 HG3 0.07 0.16 -0.01 -0.04 1.46 1.64 2x4sA1 LYS 186 HD2 0.02 -0.04 0.00 -0.04 1.69 1.63 2x4sA1 LYS 186 HD3 0.03 -0.00 0.01 -0.04 1.68 1.67 2x4sA1 LYS 186 HE2 0.04 0.10 -0.02 -0.04 2.99 3.08 2x4sA1 LYS 186 HE3 0.03 -0.06 -0.02 -0.04 2.99 2.89 2x4sA1 THR 187 H 0.11 0.19 0.10 -0.55 8.28 8.14 2x4sA1 THR 187 HA 0.25 0.27 0.63 -0.75 4.39 4.78 2x4sA1 THR 187 HB 0.09 0.04 0.06 -0.04 4.32 4.47 2x4sA1 THR 187 HG23 0.07 0.02 -0.15 -0.04 1.22 1.13 2x4sA1 HIS 188 H 0.16 0.45 0.39 -0.55 8.41 8.86 2x4sA1 HIS 188 HA 0.11 0.06 0.40 -0.75 4.63 4.45 2x4sA1 HIS 188 HB2 0.08 -0.03 0.19 -0.04 3.26 3.46 2x4sA1 HIS 188 HB3 0.06 0.19 -0.08 -0.04 3.20 3.34 2x4sA1 HIS 188 HD2 0.07 0.12 -0.22 -0.04 6.97 6.90 2x4sA1 HIS 188 HE1 -0.48 -0.02 -0.10 -0.04 7.75 7.11 2x4sA1 MET 189 H 0.30 0.19 0.21 -0.55 8.47 8.61 2x4sA1 MET 189 HA 0.25 0.37 1.23 -0.75 4.52 5.62 2x4sA1 MET 189 HB2 0.49 -0.02 0.03 -0.04 2.15 2.61 2x4sA1 MET 189 HB3 0.52 0.01 -0.05 -0.04 2.03 2.47 2x4sA1 MET 189 HG2 0.22 0.03 -0.17 -0.04 2.63 2.67 2x4sA1 MET 189 HG3 0.18 -0.05 -0.24 -0.04 2.56 2.41 2x4sA1 MET 189 HE3 0.73 -0.01 -0.15 -0.04 2.10 2.64 2x4sA1 THR 190 H 0.23 0.57 0.41 -0.55 8.28 8.94 2x4sA1 THR 190 HA 0.24 0.20 0.96 -0.75 4.39 5.04 2x4sA1 THR 190 HB -0.13 0.00 0.05 -0.04 4.32 4.20 2x4sA1 THR 190 HG23 0.22 0.01 -0.17 -0.04 1.22 1.24 2x4sA1 HIS 191 H -0.26 0.23 0.17 -0.55 8.41 8.00 2x4sA1 HIS 191 HA -0.60 0.32 0.99 -0.75 4.63 4.59 2x4sA1 HIS 191 HB2 -2.35 -0.00 -0.10 -0.04 3.26 0.76 2x4sA1 HIS 191 HB3 -0.77 0.01 0.11 -0.04 3.20 2.50 2x4sA1 HIS 191 HD2 -1.34 0.01 -0.08 -0.04 6.97 5.52 2x4sA1 HIS 191 HE1 -0.20 0.00 -0.16 -0.04 7.75 7.35 2x4sA1 HIS 192 H -0.53 0.44 0.28 -0.55 8.41 8.06 2x4sA1 HIS 192 HA -0.06 0.18 0.97 -0.75 4.63 4.97 2x4sA1 HIS 192 HB2 -0.18 -0.02 0.05 -0.04 3.26 3.07 2x4sA1 HIS 192 HB3 -0.10 0.08 -0.06 -0.04 3.20 3.07 2x4sA1 HIS 192 HD2 -0.01 0.03 0.05 -0.04 6.97 6.98 2x4sA1 HIS 192 HE1 0.01 0.00 -0.11 -0.04 7.75 7.61 2x4sA1 ALA 193 H 0.04 0.18 0.14 -0.55 8.40 8.22 2x4sA1 ALA 193 HA -0.11 0.08 0.82 -0.75 4.34 4.37 2x4sA1 ALA 193 HB3 -0.00 0.06 0.14 -0.04 1.41 1.57 2x4sA1 VAL 194 H -0.16 0.31 0.27 -0.55 8.24 8.11 2x4sA1 VAL 194 HA -0.09 0.11 0.63 -0.75 4.13 4.01 2x4sA1 VAL 194 HB -0.18 -0.06 -0.13 -0.04 2.12 1.71 2x4sA1 VAL 194 HG13 -0.12 -0.01 -0.15 -0.04 0.97 0.65 2x4sA1 VAL 194 HG23 -0.13 0.01 -0.08 -0.04 0.95 0.70 2x4sA1 SER 195 H -0.14 0.52 0.17 -0.55 8.46 8.46 2x4sA1 SER 195 HA -0.05 0.17 0.30 -0.75 4.49 4.16 2x4sA1 SER 195 HB2 -0.00 -0.06 0.23 -0.04 3.95 4.07 2x4sA1 SER 195 HB3 -0.12 0.27 -0.05 -0.04 3.93 3.99 2x4sA1 ASP 196 H 0.07 0.19 0.16 -0.55 8.40 8.28 2x4sA1 ASP 196 HA 0.02 0.14 0.53 -0.75 4.63 4.57 2x4sA1 ASP 196 HB2 0.06 0.05 0.08 -0.04 2.71 2.86 2x4sA1 ASP 196 HB3 0.05 0.03 0.12 -0.04 2.70 2.86 2x4sA1 HIS 197 H -0.09 -0.01 -0.17 -0.55 8.41 7.59 2x4sA1 HIS 197 HA -0.02 0.26 0.85 -0.75 4.63 4.97 2x4sA1 HIS 197 HB2 -0.02 0.04 0.13 -0.04 3.26 3.38 2x4sA1 HIS 197 HB3 -0.01 0.03 -0.04 -0.04 3.20 3.14 2x4sA1 HIS 197 HD2 -0.02 0.03 -0.09 -0.04 6.97 6.84 2x4sA1 HIS 197 HE1 -0.02 0.03 -0.01 -0.04 7.75 7.71 2x4sA1 GLU 198 H -0.26 0.13 -0.20 -0.55 8.60 7.73 2x4sA1 GLU 198 HA -0.18 0.24 1.07 -0.75 4.29 4.67 2x4sA1 GLU 198 HB2 -0.40 -0.11 -0.07 -0.04 2.09 1.46 2x4sA1 GLU 198 HB3 -0.24 0.07 -0.10 -0.04 1.99 1.69 2x4sA1 GLU 198 HG2 -0.16 0.10 -0.15 -0.04 2.34 2.09 2x4sA1 GLU 198 HG3 -0.36 -0.04 -0.49 -0.04 2.34 1.41 2x4sA1 ALA 199 H -0.24 1.04 0.40 -0.55 8.40 9.05 2x4sA1 ALA 199 HA -0.30 0.13 1.05 -0.75 4.34 4.47 2x4sA1 ALA 199 HB3 -0.59 -0.01 -0.11 -0.04 1.41 0.66 2x4sA1 THR 200 H -0.43 0.75 0.38 -0.55 8.28 8.44 2x4sA1 THR 200 HA -0.36 0.26 1.21 -0.75 4.39 4.75 2x4sA1 THR 200 HB -0.17 -0.06 0.17 -0.04 4.32 4.22 2x4sA1 THR 200 HG23 -0.20 0.01 -0.23 -0.04 1.22 0.76 2x4sA1 LEU 201 H -0.53 0.46 0.32 -0.55 8.37 8.07 2x4sA1 LEU 201 HA -0.36 0.26 0.99 -0.75 4.35 4.49 2x4sA1 LEU 201 HB2 -0.94 -0.03 0.17 -0.04 1.64 0.81 2x4sA1 LEU 201 HB3 -0.22 0.03 0.00 -0.04 1.64 1.41 2x4sA1 LEU 201 HG -0.57 -0.06 -0.07 -0.04 1.64 0.90 2x4sA1 LEU 201 HD13 -0.38 -0.00 -0.01 -0.04 0.93 0.50 2x4sA1 LEU 201 HD23 -0.36 0.00 -0.05 -0.04 0.89 0.44 2x4sA1 ARG 202 H -0.02 0.63 0.37 -0.55 8.46 8.88 2x4sA1 ARG 202 HA 0.09 0.24 1.06 -0.75 4.34 4.98 2x4sA1 ARG 202 HB2 -0.33 0.00 -0.12 -0.04 1.90 1.41 2x4sA1 ARG 202 HB3 -0.07 -0.04 0.07 -0.04 1.80 1.72 2x4sA1 ARG 202 HG2 -0.92 -0.02 -0.42 -0.04 1.67 0.26 2x4sA1 ARG 202 HG3 -0.74 0.02 -0.22 -0.04 1.67 0.70 2x4sA1 ARG 202 HD2 -0.29 -0.02 -0.14 -0.04 3.22 2.73 2x4sA1 ARG 202 HD3 -2.29 0.00 -0.18 -0.04 3.22 0.72 2x4sA1 CYS 203 H 0.28 0.72 0.28 -0.55 8.50 9.24 2x4sA1 CYS 203 HA 0.10 0.16 0.84 -0.75 4.58 4.92 2x4sA1 CYS 203 HB2 -0.35 -0.02 -0.02 -0.04 2.97 2.54 2x4sA1 CYS 203 HB3 -0.17 -0.05 0.17 -0.04 2.97 2.87 2x4sA1 TRP 204 H 0.15 0.75 0.41 -0.55 7.97 8.73 2x4sA1 TRP 204 HA 0.17 0.20 1.00 -0.75 4.62 5.24 2x4sA1 TRP 204 HB2 -0.57 0.02 0.17 -0.04 3.23 2.80 2x4sA1 TRP 204 HB3 0.07 0.01 -0.08 -0.04 3.23 3.19 2x4sA1 TRP 204 HD1 -0.41 0.12 -0.13 -0.04 7.22 6.75 2x4sA1 TRP 204 HE1 -0.17 -0.04 -0.15 -0.04 10.20 9.80 2x4sA1 TRP 204 HE3 0.25 0.04 -0.13 -0.04 7.59 7.71 2x4sA1 TRP 204 HZ2 -0.26 -0.02 -0.12 -0.04 7.44 7.01 2x4sA1 TRP 204 HZ3 0.34 -0.01 -0.12 -0.04 7.13 7.30 2x4sA1 TRP 204 HH2 0.12 -0.00 -0.10 -0.04 7.19 7.16 2x4sA1 ALA 205 H 0.32 0.82 0.31 -0.55 8.40 9.30 2x4sA1 ALA 205 HA 0.26 0.11 0.58 -0.75 4.34 4.54 2x4sA1 ALA 205 HB3 0.17 -0.00 -0.03 -0.04 1.41 1.50 2x4sA1 LEU 206 H 0.31 0.50 -0.04 -0.55 8.37 8.59 2x4sA1 LEU 206 HA 0.21 0.10 1.07 -0.75 4.35 4.98 2x4sA1 LEU 206 HB2 0.19 0.24 0.14 -0.04 1.64 2.17 2x4sA1 LEU 206 HB3 0.11 -0.02 0.05 -0.04 1.64 1.73 2x4sA1 LEU 206 HG 0.42 -0.05 -0.19 -0.04 1.64 1.78 2x4sA1 LEU 206 HD13 0.00 0.00 -0.05 -0.04 0.93 0.84 2x4sA1 LEU 206 HD23 0.34 0.01 -0.03 -0.04 0.89 1.17 2x4sA1 SER 207 H -0.10 0.18 0.17 -0.55 8.46 8.17 2x4sA1 SER 207 HA -0.10 -0.08 0.30 -0.75 4.49 3.85 2x4sA1 SER 207 HB2 0.01 -0.06 -0.14 -0.04 3.95 3.71 2x4sA1 SER 207 HB3 0.05 0.14 -0.20 -0.04 3.93 3.88 2x4sA1 PHE 208 H -0.68 0.34 0.09 -0.55 8.34 7.53 2x4sA1 PHE 208 HA 0.03 0.33 0.85 -0.75 4.62 5.08 2x4sA1 PHE 208 HB2 -0.45 0.08 -0.04 -0.04 3.15 2.70 2x4sA1 PHE 208 HB3 -0.16 -0.03 -0.32 -0.04 3.06 2.50 2x4sA1 PHE 208 HD2 0.12 0.05 -0.49 -0.04 7.28 6.92 2x4sA1 PHE 208 HE2 0.10 0.17 -0.18 -0.04 7.38 7.42 2x4sA1 PHE 208 HZ 0.09 -0.01 -0.41 -0.04 7.32 6.95 2x4sA1 TYR 209 H 0.31 0.61 0.23 -0.55 8.29 8.88 2x4sA1 TYR 209 HA 0.54 -0.08 0.45 -0.75 4.56 4.71 2x4sA1 TYR 209 HB2 0.18 0.13 -0.07 -0.04 3.06 3.25 2x4sA1 TYR 209 HB3 0.19 -0.13 0.06 -0.04 2.98 3.06 2x4sA1 TYR 209 HD2 0.26 0.09 -0.09 -0.04 7.15 7.37 2x4sA1 TYR 209 HE2 0.24 0.10 -0.05 -0.04 6.85 7.10 2x4sA1 PRO 210 HA -0.82 0.08 0.36 -0.51 4.44 3.56 2x4sA1 PRO 210 HB2 -0.25 -0.12 -0.01 -0.04 2.28 1.87 2x4sA1 PRO 210 HB3 -0.45 -0.00 0.14 -0.04 2.02 1.67 2x4sA1 PRO 210 HG2 -0.17 0.01 0.10 -0.04 2.03 1.93 2x4sA1 PRO 210 HG3 -0.14 0.17 0.12 -0.04 2.03 2.14 2x4sA1 PRO 210 HD2 -0.13 -0.01 0.16 -0.04 3.68 3.66 2x4sA1 PRO 210 HD3 0.14 0.27 0.68 -0.04 3.65 4.70 2x4sA1 ALA 211 H -0.56 0.10 0.08 -0.55 8.40 7.48 2x4sA1 ALA 211 HA -0.31 0.08 0.21 -0.75 4.34 3.56 2x4sA1 ALA 211 HB3 -1.00 0.00 0.01 -0.04 1.41 0.38 2x4sA1 GLU 212 H -0.19 -0.02 -0.29 -0.55 8.60 7.55 2x4sA1 GLU 212 HA -0.12 0.01 0.39 -0.75 4.29 3.81 2x4sA1 GLU 212 HB2 -0.15 -0.05 0.04 -0.04 2.09 1.89 2x4sA1 GLU 212 HB3 -0.20 -0.01 0.03 -0.04 1.99 1.78 2x4sA1 GLU 212 HG2 -0.13 -0.02 -0.07 -0.04 2.34 2.08 2x4sA1 GLU 212 HG3 -0.15 0.05 -0.25 -0.04 2.34 1.95 2x4sA1 ILE 213 H -0.10 0.26 0.29 -0.55 8.25 8.15 2x4sA1 ILE 213 HA -0.12 0.22 0.76 -0.75 4.18 4.29 2x4sA1 ILE 213 HB -0.44 0.14 -0.33 -0.04 1.89 1.22 2x4sA1 ILE 213 HG12 -0.21 -0.07 -0.14 -0.04 1.49 1.03 2x4sA1 ILE 213 HG13 -0.23 0.05 -0.03 -0.04 1.21 0.97 2x4sA1 ILE 213 HG23 -0.12 -0.02 -0.19 -0.04 0.93 0.55 2x4sA1 ILE 213 HD13 -0.92 -0.01 -0.18 -0.04 0.88 -0.27 2x4sA1 THR 214 H -0.10 0.44 0.27 -0.55 8.28 8.34 2x4sA1 THR 214 HA -0.07 0.16 0.86 -0.75 4.39 4.59 2x4sA1 THR 214 HB -0.05 -0.05 0.11 -0.04 4.32 4.28 2x4sA1 THR 214 HG23 -0.04 -0.00 -0.16 -0.04 1.22 0.98 2x4sA1 LEU 215 H -0.06 0.22 0.05 -0.55 8.37 8.04 2x4sA1 LEU 215 HA -0.09 0.35 0.97 -0.75 4.35 4.82 2x4sA1 LEU 215 HB2 -0.05 -0.00 0.02 -0.04 1.64 1.56 2x4sA1 LEU 215 HB3 -0.09 -0.01 -0.15 -0.04 1.64 1.34 2x4sA1 LEU 215 HG -0.07 -0.04 -0.31 -0.04 1.64 1.18 2x4sA1 LEU 215 HD13 -0.00 0.01 -0.32 -0.04 0.93 0.57 2x4sA1 LEU 215 HD23 -0.10 0.03 -0.18 -0.04 0.89 0.60 2x4sA1 THR 216 H -0.06 0.60 0.25 -0.55 8.28 8.52 2x4sA1 THR 216 HA 0.05 0.18 0.97 -0.75 4.39 4.84 2x4sA1 THR 216 HB 0.08 0.01 0.01 -0.04 4.32 4.38 2x4sA1 THR 216 HG23 0.01 -0.00 -0.18 -0.04 1.22 1.00 2x4sA1 TRP 217 H 0.29 0.13 0.11 -0.55 7.97 7.95 2x4sA1 TRP 217 HA 0.09 0.34 1.04 -0.75 4.62 5.34 2x4sA1 TRP 217 HB2 0.08 -0.05 -0.01 -0.04 3.23 3.21 2x4sA1 TRP 217 HB3 0.15 0.02 -0.09 -0.04 3.23 3.27 2x4sA1 TRP 217 HD1 0.05 -0.01 -0.36 -0.04 7.22 6.86 2x4sA1 TRP 217 HE1 0.02 0.64 -0.15 -0.04 10.20 10.67 2x4sA1 TRP 217 HE3 0.16 0.10 -0.12 -0.04 7.59 7.69 2x4sA1 TRP 217 HZ2 -0.01 -0.08 -0.40 -0.04 7.44 6.91 2x4sA1 TRP 217 HZ3 0.13 0.06 -0.44 -0.04 7.13 6.84 2x4sA1 TRP 217 HH2 0.08 -0.04 -0.22 -0.04 7.19 6.97 2x4sA1 GLN 218 H 0.48 0.66 0.34 -0.55 8.47 9.42 2x4sA1 GLN 218 HA 0.16 0.18 0.71 -0.75 4.36 4.65 2x4sA1 GLN 218 HB2 0.44 -0.02 -0.10 -0.04 2.15 2.44 2x4sA1 GLN 218 HB3 0.15 -0.09 -0.36 -0.04 2.02 1.68 2x4sA1 GLN 218 HG2 0.14 0.05 -0.39 -0.04 2.40 2.16 2x4sA1 GLN 218 HG3 0.43 0.00 -0.55 -0.04 2.39 2.24 2x4sA1 GLN 218 HE21 -0.23 0.03 -0.09 -0.04 6.97 6.65 2x4sA1 GLN 218 HE22 -0.08 -0.04 -0.15 -0.04 7.69 7.38 2x4sA1 ARG 219 H -0.02 0.71 0.10 -0.55 8.46 8.69 2x4sA1 ARG 219 HA -0.32 0.42 1.09 -0.75 4.34 4.77 2x4sA1 ARG 219 HB2 -0.76 -0.03 -0.11 -0.04 1.90 0.96 2x4sA1 ARG 219 HB3 -0.24 0.02 0.13 -0.04 1.80 1.66 2x4sA1 ARG 219 HG2 -0.28 0.01 -0.22 -0.04 1.67 1.14 2x4sA1 ARG 219 HG3 -1.00 0.00 -0.10 -0.04 1.67 0.54 2x4sA1 ARG 219 HD2 -0.13 -0.01 -0.04 -0.04 3.22 2.99 2x4sA1 ARG 219 HD3 -0.37 -0.01 -0.05 -0.04 3.22 2.75 2x4sA1 ASP 220 H -0.05 0.73 0.26 -0.55 8.40 8.79 2x4sA1 ASP 220 HA 0.01 0.05 0.34 -0.75 4.63 4.27 2x4sA1 ASP 220 HB2 -0.04 0.14 0.05 -0.04 2.71 2.81 2x4sA1 ASP 220 HB3 -0.01 -0.01 0.26 -0.04 2.70 2.90 2x4sA1 GLY 221 H 0.04 0.07 -0.39 -0.55 8.43 7.60 2x4sA1 GLY 221 HA2 0.03 -0.00 0.17 -0.51 4.01 3.70 2x4sA1 GLY 221 HA3 0.01 0.13 0.28 -0.51 4.01 3.92 2x4sA1 GLU 222 H -0.01 0.55 -0.62 -0.55 8.60 7.98 2x4sA1 GLU 222 HA -0.00 0.09 0.70 -0.75 4.29 4.32 2x4sA1 GLU 222 HB2 -0.02 -0.01 0.10 -0.04 2.09 2.11 2x4sA1 GLU 222 HB3 -0.01 -0.01 0.05 -0.04 1.99 1.99 2x4sA1 GLU 222 HG2 -0.01 -0.02 -0.08 -0.04 2.34 2.19 2x4sA1 GLU 222 HG3 -0.02 0.21 0.08 -0.04 2.34 2.56 2x4sA1 ASP 223 H 0.01 0.17 0.20 -0.55 8.40 8.24 2x4sA1 ASP 223 HA 0.08 0.18 0.56 -0.75 4.63 4.69 2x4sA1 ASP 223 HB2 0.02 0.00 0.20 -0.04 2.71 2.89 2x4sA1 ASP 223 HB3 0.04 -0.10 0.08 -0.04 2.70 2.68 2x4sA1 GLN 224 H 0.14 0.60 0.25 -0.55 8.47 8.92 2x4sA1 GLN 224 HA 0.06 0.19 0.66 -0.75 4.36 4.51 2x4sA1 GLN 224 HB2 0.20 0.02 -0.09 -0.04 2.15 2.24 2x4sA1 GLN 224 HB3 0.10 -0.05 0.09 -0.04 2.02 2.11 2x4sA1 GLN 224 HG2 0.06 0.08 -0.15 -0.04 2.40 2.35 2x4sA1 GLN 224 HG3 0.13 -0.01 -0.20 -0.04 2.39 2.27 2x4sA1 GLN 224 HE21 0.05 0.01 -0.01 -0.04 6.97 6.97 2x4sA1 GLN 224 HE22 0.12 -0.00 -0.03 -0.04 7.69 7.73 2x4sA1 THR 225 H 0.06 0.16 -0.50 -0.55 8.28 7.45 2x4sA1 THR 225 HA 0.09 0.05 0.16 -0.75 4.39 3.94 2x4sA1 THR 225 HB 0.03 0.07 0.08 -0.04 4.32 4.46 2x4sA1 THR 225 HG23 0.05 -0.01 0.06 -0.04 1.22 1.28 2x4sA1 GLN 226 H 0.04 0.04 -0.47 -0.55 8.47 7.53 2x4sA1 GLN 226 HA 0.02 0.19 0.74 -0.75 4.36 4.55 2x4sA1 GLN 226 HB2 0.02 -0.03 0.04 -0.04 2.15 2.14 2x4sA1 GLN 226 HB3 0.02 -0.00 0.02 -0.04 2.02 2.01 2x4sA1 GLN 226 HG2 0.01 0.02 -0.06 -0.04 2.40 2.33 2x4sA1 GLN 226 HG3 0.01 0.02 0.10 -0.04 2.39 2.48 2x4sA1 GLN 226 HE21 0.01 -0.01 -0.00 -0.04 6.97 6.92 2x4sA1 GLN 226 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 2x4sA1 ASP 227 H 0.04 0.52 0.08 -0.55 8.40 8.50 2x4sA1 ASP 227 HA 0.01 0.17 0.80 -0.75 4.63 4.85 2x4sA1 ASP 227 HB2 0.03 0.02 0.12 -0.04 2.71 2.84 2x4sA1 ASP 227 HB3 -0.00 -0.03 0.22 -0.04 2.70 2.84 2x4sA1 THR 228 H 0.05 0.18 -0.48 -0.55 8.28 7.49 2x4sA1 THR 228 HA 0.05 0.23 0.86 -0.75 4.39 4.77 2x4sA1 THR 228 HB 0.11 0.09 0.02 -0.04 4.32 4.50 2x4sA1 THR 228 HG23 0.30 -0.01 -0.23 -0.04 1.22 1.24 2x4sA1 GLU 229 H 0.09 0.58 0.32 -0.55 8.60 9.05 2x4sA1 GLU 229 HA 0.04 0.18 0.94 -0.75 4.29 4.70 2x4sA1 GLU 229 HB2 0.09 0.03 0.05 -0.04 2.09 2.22 2x4sA1 GLU 229 HB3 0.23 -0.05 0.13 -0.04 1.99 2.26 2x4sA1 GLU 229 HG2 0.22 -0.06 -0.35 -0.04 2.34 2.11 2x4sA1 GLU 229 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.24 2x4sA1 LEU 230 H -0.09 0.24 0.10 -0.55 8.37 8.07 2x4sA1 LEU 230 HA -0.24 0.24 1.07 -0.75 4.35 4.67 2x4sA1 LEU 230 HB2 0.00 -0.01 -0.32 -0.04 1.64 1.28 2x4sA1 LEU 230 HB3 -0.06 -0.01 0.09 -0.04 1.64 1.61 2x4sA1 LEU 230 HG -0.13 0.07 -0.19 -0.04 1.64 1.36 2x4sA1 LEU 230 HD13 -0.07 0.05 -0.00 -0.04 0.93 0.86 2x4sA1 LEU 230 HD23 -0.03 -0.02 -0.01 -0.04 0.89 0.79 2x4sA1 VAL 231 H -0.87 0.31 0.24 -0.55 8.24 7.37 2x4sA1 VAL 231 HA -0.33 0.08 0.70 -0.75 4.13 3.83 2x4sA1 VAL 231 HB -0.40 -0.00 0.11 -0.04 2.12 1.79 2x4sA1 VAL 231 HG13 -1.30 0.00 -0.04 -0.04 0.97 -0.41 2x4sA1 VAL 231 HG23 -0.77 0.08 -0.09 -0.04 0.95 0.13 2x4sA1 GLU 232 H -0.16 0.06 0.15 -0.55 8.60 8.11 2x4sA1 GLU 232 HA -0.10 0.01 0.53 -0.75 4.29 3.98 2x4sA1 GLU 232 HB2 -0.08 -0.07 0.11 -0.04 2.09 2.01 2x4sA1 GLU 232 HB3 -0.05 0.22 -0.07 -0.04 1.99 2.05 2x4sA1 GLU 232 HG2 -0.06 0.01 0.09 -0.04 2.34 2.33 2x4sA1 GLU 232 HG3 -0.07 -0.03 0.09 -0.04 2.34 2.29 2x4sA1 THR 233 H -0.05 0.05 0.20 -0.55 8.28 7.94 2x4sA1 THR 233 HA 0.06 0.23 0.73 -0.75 4.39 4.66 2x4sA1 THR 233 HB -0.02 -0.10 0.10 -0.04 4.32 4.25 2x4sA1 THR 233 HG23 0.14 0.03 -0.07 -0.04 1.22 1.28 2x4sA1 ARG 234 H 0.10 0.51 0.37 -0.55 8.46 8.88 2x4sA1 ARG 234 HA 0.07 0.17 0.87 -0.75 4.34 4.70 2x4sA1 ARG 234 HB2 0.05 0.04 0.04 -0.04 1.90 1.99 2x4sA1 ARG 234 HB3 0.02 0.07 -0.15 -0.04 1.80 1.70 2x4sA1 ARG 234 HG2 0.08 0.06 0.01 -0.04 1.67 1.77 2x4sA1 ARG 234 HG3 0.09 -0.02 -0.21 -0.04 1.67 1.49 2x4sA1 ARG 234 HD2 0.09 0.01 -0.07 -0.04 3.22 3.21 2x4sA1 ARG 234 HD3 0.03 0.04 -0.08 -0.04 3.22 3.17 2x4sA1 PRO 235 HA -0.02 0.12 0.67 -0.51 4.44 4.70 2x4sA1 PRO 235 HB2 0.00 0.02 -0.00 -0.04 2.28 2.26 2x4sA1 PRO 235 HB3 0.01 0.01 0.10 -0.04 2.02 2.10 2x4sA1 PRO 235 HG2 0.05 0.04 0.07 -0.04 2.03 2.15 2x4sA1 PRO 235 HG3 0.13 0.06 0.05 -0.04 2.03 2.23 2x4sA1 PRO 235 HD2 0.05 0.11 0.20 -0.04 3.68 4.01 2x4sA1 PRO 235 HD3 0.08 0.19 0.25 -0.04 3.65 4.13 2x4sA1 ALA 236 H -0.20 0.75 0.45 -0.55 8.40 8.85 2x4sA1 ALA 236 HA -0.02 0.17 0.69 -0.75 4.34 4.42 2x4sA1 ALA 236 HB3 -0.09 -0.04 0.01 -0.04 1.41 1.25 2x4sA1 GLY 237 H -0.13 0.03 0.12 -0.55 8.43 7.90 2x4sA1 GLY 237 HA2 -0.05 0.03 0.27 -0.51 4.01 3.75 2x4sA1 GLY 237 HA3 -0.04 0.27 0.76 -0.51 4.01 4.49 2x4sA1 ASP 238 H -0.11 -0.06 0.05 -0.55 8.40 7.73 2x4sA1 ASP 238 HA -0.05 0.28 0.84 -0.75 4.63 4.95 2x4sA1 ASP 238 HB2 -0.05 0.06 0.11 -0.04 2.71 2.80 2x4sA1 ASP 238 HB3 -0.05 0.06 -0.13 -0.04 2.70 2.55 2x4sA1 GLY 239 H -0.14 -0.01 -0.02 -0.55 8.43 7.71 2x4sA1 GLY 239 HA2 -0.11 0.03 0.34 -0.51 4.01 3.76 2x4sA1 GLY 239 HA3 -0.09 0.21 0.72 -0.51 4.01 4.34 2x4sA1 THR 240 H -0.24 -0.19 -0.05 -0.55 8.28 7.25 2x4sA1 THR 240 HA -0.23 0.41 0.80 -0.75 4.39 4.61 2x4sA1 THR 240 HB -0.08 0.07 -0.16 -0.04 4.32 4.10 2x4sA1 THR 240 HG23 -0.03 0.05 -0.33 -0.04 1.22 0.87 2x4sA1 PHE 241 H -0.27 0.56 0.30 -0.55 8.34 8.37 2x4sA1 PHE 241 HA -0.17 0.12 1.13 -0.75 4.62 4.95 2x4sA1 PHE 241 HB2 -0.49 0.05 -0.07 -0.04 3.15 2.60 2x4sA1 PHE 241 HB3 -0.12 0.09 0.04 -0.04 3.06 3.04 2x4sA1 PHE 241 HD2 0.05 0.18 -0.23 -0.04 7.28 7.24 2x4sA1 PHE 241 HE2 0.09 -0.00 -0.03 -0.04 7.38 7.39 2x4sA1 PHE 241 HZ 0.13 0.20 0.05 -0.04 7.32 7.66 2x4sA1 GLN 242 H 0.02 0.70 0.39 -0.55 8.47 9.04 2x4sA1 GLN 242 HA -0.07 0.32 1.01 -0.75 4.36 4.86 2x4sA1 GLN 242 HB2 0.19 0.01 -0.03 -0.04 2.15 2.27 2x4sA1 GLN 242 HB3 0.30 0.01 0.15 -0.04 2.02 2.44 2x4sA1 GLN 242 HG2 0.03 -0.11 -0.12 -0.04 2.40 2.15 2x4sA1 GLN 242 HG3 -0.00 -0.05 -0.29 -0.04 2.39 2.01 2x4sA1 GLN 242 HE21 0.06 0.04 -0.03 -0.04 6.97 7.00 2x4sA1 GLN 242 HE22 0.02 -0.06 -0.04 -0.04 7.69 7.57 2x4sA1 LYS 243 H 0.36 0.41 0.27 -0.55 8.42 8.92 2x4sA1 LYS 243 HA -0.02 0.08 0.47 -0.75 4.32 4.10 2x4sA1 LYS 243 HB2 0.25 0.14 -0.07 -0.04 1.87 2.15 2x4sA1 LYS 243 HB3 0.26 -0.05 -0.14 -0.04 1.79 1.82 2x4sA1 LYS 243 HG2 -0.04 -0.04 -0.19 -0.04 1.46 1.14 2x4sA1 LYS 243 HG3 -0.12 0.15 0.04 -0.04 1.46 1.49 2x4sA1 LYS 243 HD2 0.04 -0.02 -0.01 -0.04 1.69 1.65 2x4sA1 LYS 243 HD3 -0.02 -0.08 -0.15 -0.04 1.68 1.39 2x4sA1 LYS 243 HE2 -0.06 -0.05 -0.03 -0.04 2.99 2.82 2x4sA1 LYS 243 HE3 -0.09 0.03 -0.05 -0.04 2.99 2.84 2x4sA1 TRP 244 H -0.43 0.28 0.22 -0.55 7.97 7.49 2x4sA1 TRP 244 HA -0.23 0.29 0.75 -0.75 4.62 4.68 2x4sA1 TRP 244 HB2 -0.89 0.05 -0.02 -0.04 3.23 2.33 2x4sA1 TRP 244 HB3 -1.15 -0.02 -0.10 -0.04 3.23 1.93 2x4sA1 TRP 244 HD1 -0.92 0.00 -0.18 -0.04 7.22 6.08 2x4sA1 TRP 244 HE1 -0.08 0.02 -0.09 -0.04 10.20 10.00 2x4sA1 TRP 244 HE3 -0.19 0.03 -0.68 -0.04 7.59 6.72 2x4sA1 TRP 244 HZ2 -0.04 0.01 -0.09 -0.04 7.44 7.28 2x4sA1 TRP 244 HZ3 -0.07 -0.01 -0.15 -0.04 7.13 6.86 2x4sA1 TRP 244 HH2 -0.05 0.00 -0.13 -0.04 7.19 6.97 2x4sA1 ALA 245 H 0.21 0.45 0.30 -0.55 8.40 8.81 2x4sA1 ALA 245 HA 0.28 0.38 0.97 -0.75 4.34 5.22 2x4sA1 ALA 245 HB3 0.18 -0.01 -0.06 -0.04 1.41 1.47 2x4sA1 ALA 246 H 0.46 0.72 0.36 -0.55 8.40 9.39 2x4sA1 ALA 246 HA 0.17 0.31 1.25 -0.75 4.34 5.32 2x4sA1 ALA 246 HB3 -0.04 -0.03 -0.00 -0.04 1.41 1.30 2x4sA1 VAL 247 H -0.55 0.65 0.40 -0.55 8.24 8.18 2x4sA1 VAL 247 HA -0.23 0.29 0.91 -0.75 4.13 4.34 2x4sA1 VAL 247 HB -0.37 0.07 -0.01 -0.04 2.12 1.77 2x4sA1 VAL 247 HG13 -0.55 0.01 -0.19 -0.04 0.97 0.19 2x4sA1 VAL 247 HG23 -1.24 -0.02 -0.07 -0.04 0.95 -0.42 2x4sA1 VAL 248 H -0.19 0.29 0.18 -0.55 8.24 7.97 2x4sA1 VAL 248 HA -0.29 0.17 1.11 -0.75 4.13 4.37 2x4sA1 VAL 248 HB -0.13 0.02 0.17 -0.04 2.12 2.15 2x4sA1 VAL 248 HG13 -0.16 -0.01 -0.16 -0.04 0.97 0.59 2x4sA1 VAL 248 HG23 -0.13 -0.00 -0.07 -0.04 0.95 0.71 2x4sA1 VAL 249 H -0.37 0.99 0.45 -0.55 8.24 8.76 2x4sA1 VAL 249 HA -0.31 0.21 0.73 -0.75 4.13 4.00 2x4sA1 VAL 249 HB -0.55 -0.02 -0.00 -0.04 2.12 1.51 2x4sA1 VAL 249 HG13 -0.31 -0.04 -0.38 -0.04 0.97 0.19 2x4sA1 VAL 249 HG23 -1.42 0.00 -0.19 -0.04 0.95 -0.71 2x4sA1 PRO 250 HA -0.06 0.25 0.82 -0.51 4.44 4.93 2x4sA1 PRO 250 HB2 0.02 -0.01 0.00 -0.04 2.28 2.25 2x4sA1 PRO 250 HB3 0.02 0.09 0.12 -0.04 2.02 2.20 2x4sA1 PRO 250 HG2 0.05 0.04 0.07 -0.04 2.03 2.15 2x4sA1 PRO 250 HG3 0.01 0.07 0.07 -0.04 2.03 2.13 2x4sA1 PRO 250 HD2 -0.01 0.05 0.17 -0.04 3.68 3.85 2x4sA1 PRO 250 HD3 -0.05 0.22 0.24 -0.04 3.65 4.01 2x4sA1 SER 251 H -0.05 0.35 -0.08 -0.55 8.46 8.14 2x4sA1 SER 251 HA -0.01 -0.09 0.33 -0.75 4.49 3.98 2x4sA1 SER 251 HB2 0.02 0.06 0.08 -0.04 3.95 4.06 2x4sA1 SER 251 HB3 0.02 0.02 -0.02 -0.04 3.93 3.90 2x4sA1 GLY 252 H 0.03 0.01 0.22 -0.55 8.43 8.14 2x4sA1 GLY 252 HA2 0.05 -0.00 0.35 -0.51 4.01 3.90 2x4sA1 GLY 252 HA3 0.04 0.24 0.74 -0.51 4.01 4.52 2x4sA1 GLN 253 H 0.03 0.39 0.05 -0.55 8.47 8.39 2x4sA1 GLN 253 HA 0.11 0.22 0.94 -0.75 4.36 4.88 2x4sA1 GLN 253 HB2 0.12 0.06 0.03 -0.04 2.15 2.33 2x4sA1 GLN 253 HB3 0.19 -0.05 0.15 -0.04 2.02 2.28 2x4sA1 GLN 253 HG2 0.07 0.07 -0.33 -0.04 2.40 2.17 2x4sA1 GLN 253 HG3 0.05 0.15 -0.25 -0.04 2.39 2.30 2x4sA1 GLN 253 HE21 0.05 -0.01 -0.01 -0.04 6.97 6.96 2x4sA1 GLN 253 HE22 0.05 0.03 -0.06 -0.04 7.69 7.67 2x4sA1 GLU 254 H 0.07 0.03 0.04 -0.55 8.60 8.19 2x4sA1 GLU 254 HA -0.03 0.07 0.34 -0.75 4.29 3.92 2x4sA1 GLU 254 HB2 0.21 -0.02 0.09 -0.04 2.09 2.33 2x4sA1 GLU 254 HB3 0.35 0.13 0.04 -0.04 1.99 2.46 2x4sA1 GLU 254 HG2 -0.17 0.05 -0.01 -0.04 2.34 2.17 2x4sA1 GLU 254 HG3 -0.13 0.02 -0.01 -0.04 2.34 2.18 2x4sA1 GLN 255 H 0.16 0.01 -0.57 -0.55 8.47 7.53 2x4sA1 GLN 255 HA 0.20 0.13 0.32 -0.75 4.36 4.25 2x4sA1 GLN 255 HB2 0.10 0.03 0.03 -0.04 2.15 2.26 2x4sA1 GLN 255 HB3 0.13 -0.01 0.02 -0.04 2.02 2.11 2x4sA1 GLN 255 HG2 0.11 -0.08 -0.07 -0.04 2.40 2.32 2x4sA1 GLN 255 HG3 0.10 0.05 -0.18 -0.04 2.39 2.32 2x4sA1 GLN 255 HE21 0.05 -0.01 -0.00 -0.04 6.97 6.97 2x4sA1 GLN 255 HE22 0.06 0.01 -0.01 -0.04 7.69 7.72 2x4sA1 ARG 256 H 0.25 0.58 -0.21 -0.55 8.46 8.54 2x4sA1 ARG 256 HA 0.08 0.08 0.45 -0.75 4.34 4.20 2x4sA1 ARG 256 HB2 0.10 0.09 0.07 -0.04 1.90 2.12 2x4sA1 ARG 256 HB3 -0.04 -0.09 0.14 -0.04 1.80 1.77 2x4sA1 ARG 256 HG2 0.06 -0.00 0.00 -0.04 1.67 1.69 2x4sA1 ARG 256 HG3 0.13 -0.05 0.09 -0.04 1.67 1.79 2x4sA1 ARG 256 HD2 0.06 0.01 0.03 -0.04 3.22 3.29 2x4sA1 ARG 256 HD3 0.11 0.01 0.05 -0.04 3.22 3.35 2x4sA1 TYR 257 H 0.39 0.31 -0.42 -0.55 8.29 8.02 2x4sA1 TYR 257 HA 0.19 0.34 1.14 -0.75 4.56 5.48 2x4sA1 TYR 257 HB2 0.12 0.03 0.10 -0.04 3.06 3.27 2x4sA1 TYR 257 HB3 0.25 -0.01 -0.03 -0.04 2.98 3.16 2x4sA1 TYR 257 HD2 -0.05 0.02 -0.12 -0.04 7.15 6.97 2x4sA1 TYR 257 HE2 -0.07 -0.00 -0.09 -0.04 6.85 6.65 2x4sA1 THR 258 H 0.33 0.51 0.38 -0.55 8.28 8.95 2x4sA1 THR 258 HA 0.11 0.36 1.06 -0.75 4.39 5.17 2x4sA1 THR 258 HB -0.35 0.04 -0.06 -0.04 4.32 3.90 2x4sA1 THR 258 HG23 0.10 -0.00 -0.26 -0.04 1.22 1.02 2x4sA1 CYS 259 H -0.37 0.79 0.37 -0.55 8.50 8.74 2x4sA1 CYS 259 HA -0.80 0.26 1.06 -0.75 4.58 4.35 2x4sA1 CYS 259 HB2 -2.07 -0.03 -0.03 -0.04 2.97 0.80 2x4sA1 CYS 259 HB3 -0.60 -0.06 0.09 -0.04 2.97 2.35 2x4sA1 HIS 260 H -0.21 0.67 0.27 -0.55 8.41 8.60 2x4sA1 HIS 260 HA -0.10 0.41 1.05 -0.75 4.63 5.24 2x4sA1 HIS 260 HB2 -0.07 -0.10 0.04 -0.04 3.26 3.10 2x4sA1 HIS 260 HB3 -0.05 0.08 -0.04 -0.04 3.20 3.14 2x4sA1 HIS 260 HD2 -0.02 0.02 -0.30 -0.04 6.97 6.63 2x4sA1 HIS 260 HE1 0.01 -0.01 -0.15 -0.04 7.75 7.56 2x4sA1 VAL 261 H -0.01 0.64 0.21 -0.55 8.24 8.53 2x4sA1 VAL 261 HA -0.06 0.41 1.11 -0.75 4.13 4.84 2x4sA1 VAL 261 HB -0.03 -0.07 0.08 -0.04 2.12 2.06 2x4sA1 VAL 261 HG13 -0.07 -0.01 -0.17 -0.04 0.97 0.68 2x4sA1 VAL 261 HG23 -0.09 0.00 -0.30 -0.04 0.95 0.52 2x4sA1 GLN 262 H -0.05 0.48 0.31 -0.55 8.47 8.66 2x4sA1 GLN 262 HA -0.01 0.13 0.94 -0.75 4.36 4.67 2x4sA1 GLN 262 HB2 -0.05 -0.06 0.07 -0.04 2.15 2.07 2x4sA1 GLN 262 HB3 -0.03 0.06 0.01 -0.04 2.02 2.02 2x4sA1 GLN 262 HG2 -0.01 0.07 -0.16 -0.04 2.40 2.25 2x4sA1 GLN 262 HG3 -0.02 -0.06 -0.50 -0.04 2.39 1.77 2x4sA1 GLN 262 HE21 -0.04 -0.02 -0.07 -0.04 6.97 6.79 2x4sA1 GLN 262 HE22 -0.03 0.05 -0.06 -0.04 7.69 7.60 2x4sA1 HIS 263 H 0.03 0.31 0.14 -0.55 8.41 8.35 2x4sA1 HIS 263 HA -0.11 0.21 0.71 -0.75 4.63 4.68 2x4sA1 HIS 263 HB2 -0.19 0.00 -0.22 -0.04 3.26 2.82 2x4sA1 HIS 263 HB3 -0.06 -0.02 -0.11 -0.04 3.20 2.96 2x4sA1 HIS 263 HD2 -0.37 0.03 -0.01 -0.04 6.97 6.57 2x4sA1 HIS 263 HE1 0.10 0.34 -0.33 -0.04 7.75 7.82 2x4sA1 GLU 264 H -1.06 0.27 0.13 -0.55 8.60 7.40 2x4sA1 GLU 264 HA -0.09 0.11 0.49 -0.75 4.29 4.05 2x4sA1 GLU 264 HB2 -0.35 -0.02 0.14 -0.04 2.09 1.82 2x4sA1 GLU 264 HB3 -0.11 0.10 0.04 -0.04 1.99 1.98 2x4sA1 GLU 264 HG2 -0.05 0.02 0.12 -0.04 2.34 2.39 2x4sA1 GLU 264 HG3 -0.11 -0.06 0.05 -0.04 2.34 2.18 2x4sA1 GLY 265 H 0.92 0.06 -0.26 -0.55 8.43 8.61 2x4sA1 GLY 265 HA2 0.14 0.19 0.48 -0.51 4.01 4.31 2x4sA1 GLY 265 HA3 0.23 0.02 -0.01 -0.51 4.01 3.75 2x4sA1 LEU 266 H 0.09 0.38 -0.80 -0.55 8.37 7.49 2x4sA1 LEU 266 HA 0.05 0.20 0.85 -0.75 4.35 4.69 2x4sA1 LEU 266 HB2 0.06 -0.03 -0.00 -0.04 1.64 1.62 2x4sA1 LEU 266 HB3 0.03 -0.02 -0.17 -0.04 1.64 1.44 2x4sA1 LEU 266 HG 0.06 -0.05 -0.41 -0.04 1.64 1.19 2x4sA1 LEU 266 HD13 0.02 -0.03 -0.10 -0.04 0.93 0.78 2x4sA1 LEU 266 HD23 0.03 0.06 0.06 -0.04 0.89 0.99 2x4sA1 PRO 267 HA 0.02 0.12 0.50 -0.51 4.44 4.56 2x4sA1 PRO 267 HB2 0.02 0.00 0.03 -0.04 2.28 2.28 2x4sA1 PRO 267 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 2x4sA1 PRO 267 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 2x4sA1 PRO 267 HG3 0.02 0.04 0.03 -0.04 2.03 2.08 2x4sA1 PRO 267 HD2 0.04 0.22 -0.02 -0.04 3.68 3.89 2x4sA1 PRO 267 HD3 0.04 0.19 -0.36 -0.04 3.65 3.48 2x4sA1 LYS 268 H 0.02 0.14 -0.16 -0.55 8.42 7.87 2x4sA1 LYS 268 HA 0.01 0.21 0.75 -0.75 4.32 4.53 2x4sA1 LYS 268 HB2 0.01 -0.07 0.01 -0.04 1.87 1.78 2x4sA1 LYS 268 HB3 0.01 0.05 -0.07 -0.04 1.79 1.74 2x4sA1 LYS 268 HG2 0.01 0.09 0.05 -0.04 1.46 1.56 2x4sA1 LYS 268 HG3 0.01 -0.04 -0.32 -0.04 1.46 1.07 2x4sA1 LYS 268 HD2 0.01 -0.03 -0.04 -0.04 1.69 1.59 2x4sA1 LYS 268 HD3 0.01 -0.00 -0.02 -0.04 1.68 1.62 2x4sA1 LYS 268 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 2x4sA1 LYS 268 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2x4sA1 PRO 269 HA 0.01 0.08 0.55 -0.51 4.44 4.57 2x4sA1 PRO 269 HB2 0.02 -0.03 0.06 -0.04 2.28 2.29 2x4sA1 PRO 269 HB3 0.01 0.03 -0.00 -0.04 2.02 2.01 2x4sA1 PRO 269 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.05 2x4sA1 PRO 269 HG3 -0.01 0.00 0.05 -0.04 2.03 2.03 2x4sA1 PRO 269 HD2 0.00 0.16 0.09 -0.04 3.68 3.89 2x4sA1 PRO 269 HD3 0.00 0.12 0.00 -0.04 3.65 3.74 2x4sA1 LEU 270 H 0.01 0.11 0.32 -0.55 8.37 8.26 2x4sA1 LEU 270 HA 0.01 0.07 0.50 -0.75 4.35 4.18 2x4sA1 LEU 270 HB2 -0.02 -0.10 0.08 -0.04 1.64 1.56 2x4sA1 LEU 270 HB3 -0.01 -0.00 0.05 -0.04 1.64 1.64 2x4sA1 LEU 270 HG 0.01 -0.02 0.12 -0.04 1.64 1.71 2x4sA1 LEU 270 HD13 0.02 0.01 0.02 -0.04 0.93 0.94 2x4sA1 LEU 270 HD23 0.02 0.05 0.08 -0.04 0.89 0.99 2x4sA1 THR 271 H -0.00 0.20 0.22 -0.55 8.28 8.15 2x4sA1 THR 271 HA -0.13 0.33 0.93 -0.75 4.39 4.77 2x4sA1 THR 271 HB 0.03 -0.03 0.11 -0.04 4.32 4.39 2x4sA1 THR 271 HG23 -0.06 -0.03 -0.22 -0.04 1.22 0.86 2x4sA1 LEU 272 H -0.23 0.67 0.32 -0.55 8.37 8.58 2x4sA1 LEU 272 HA -0.02 0.18 0.98 -0.75 4.35 4.73 2x4sA1 LEU 272 HB2 -0.17 -0.00 0.08 -0.04 1.64 1.51 2x4sA1 LEU 272 HB3 -0.00 0.00 -0.08 -0.04 1.64 1.52 2x4sA1 LEU 272 HG 0.01 0.05 -0.07 -0.04 1.64 1.59 2x4sA1 LEU 272 HD13 -0.04 0.03 -0.41 -0.04 0.93 0.47 2x4sA1 LEU 272 HD23 0.01 -0.02 -0.20 -0.04 0.89 0.64 2x4sA1 ARG 273 H 0.04 0.23 0.21 -0.55 8.46 8.39 2x4sA1 ARG 273 HA 0.22 0.31 0.95 -0.75 4.34 5.06 2x4sA1 ARG 273 HB2 0.06 -0.03 -0.02 -0.04 1.90 1.87 2x4sA1 ARG 273 HB3 0.15 0.04 -0.07 -0.04 1.80 1.88 2x4sA1 ARG 273 HG2 0.12 0.18 -0.06 -0.04 1.67 1.87 2x4sA1 ARG 273 HG3 0.05 -0.09 -0.27 -0.04 1.67 1.32 2x4sA1 ARG 273 HD2 0.05 -0.04 -0.07 -0.04 3.22 3.12 2x4sA1 ARG 273 HD3 0.09 0.08 -0.05 -0.04 3.22 3.30 2x4sA1 TRP 274 H 0.43 0.35 0.06 -0.55 7.97 8.26 2x4sA1 TRP 274 HA 0.10 0.13 0.80 -0.75 4.62 4.89 2x4sA1 TRP 274 HB2 0.16 0.01 0.05 -0.04 3.23 3.40 2x4sA1 TRP 274 HB3 0.11 -0.00 0.14 -0.04 3.23 3.44 2x4sA1 TRP 274 HD1 0.02 -0.07 -0.04 -0.04 7.22 7.09 2x4sA1 TRP 274 HE1 -0.17 -0.01 -0.06 -0.04 10.20 9.92 2x4sA1 TRP 274 HE3 0.13 0.01 -0.14 -0.04 7.59 7.55 2x4sA1 TRP 274 HZ2 -0.11 0.01 -0.02 -0.04 7.44 7.27 2x4sA1 TRP 274 HZ3 0.09 0.18 -0.28 -0.04 7.13 7.08 2x4sA1 TRP 274 HH2 0.02 0.02 0.02 -0.04 7.19 7.20 2x4sA1 GLU 275 H -0.19 0.43 -0.19 -0.55 8.60 8.11 2x4sA1 GLU 275 HA -0.12 0.14 0.47 -0.75 4.29 4.03 2x4sA1 GLU 275 HB2 0.06 0.03 -0.58 -0.04 2.09 1.56 2x4sA1 GLU 275 HB3 -0.00 0.02 -0.12 -0.04 1.99 1.85 2x4sA1 GLU 275 HG2 0.03 0.02 -0.05 -0.04 2.34 2.30 2x4sA1 GLU 275 HG3 -0.01 -0.00 -0.00 -0.04 2.34 2.28