============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 69 rings ring int. center anis. iso. PHE 6 1.000 56.120 -3.829 8.776 -99.200 -91.000 TYR 19 0.840 48.748 0.184 14.586 -99.200 -91.000 TRP 22 1.040 49.623 1.892 20.685 -99.200 -91.000 TRP6 22 1.020 48.936 3.292 18.909 -99.200 -91.000 PHE 28 1.000 40.420 2.088 27.957 -99.200 -91.000 TYR 30 0.840 49.027 7.010 23.196 -99.200 -91.000 HIS 35 0.900 50.768 12.680 6.586 -99.200 -91.000 TRP 39 1.040 59.894 9.806 -1.152 -99.200 -91.000 TRP6 39 1.020 60.015 7.671 -2.152 -99.200 -91.000 TRP 46 1.040 57.731 18.883 18.168 -99.200 -91.000 TRP6 46 1.020 55.542 19.038 17.287 -99.200 -91.000 TYR 58 0.840 43.429 25.349 13.169 -99.200 -91.000 HIS 61 0.900 52.156 23.308 18.344 -99.200 -91.000 TRP 62 1.040 55.067 26.183 10.982 -99.200 -91.000 TRP6 62 1.020 53.997 27.671 12.470 -99.200 -91.000 HIS 68 0.900 66.663 6.607 3.798 -99.200 -91.000 HIS 75 0.900 61.633 17.391 -2.463 -99.200 -91.000 HIS 82 0.900 45.809 23.478 10.743 -99.200 -91.000 HIS 99 0.900 69.540 17.049 1.894 -99.200 -91.000 TYR 108 0.840 65.278 24.992 16.309 -99.200 -91.000 HIS 113 0.900 65.350 33.026 9.465 -99.200 -91.000 PHE 127 1.000 69.885 23.120 2.351 -99.200 -91.000 TYR 129 0.840 62.371 28.565 7.309 -99.200 -91.000 HIS 132 0.900 67.260 27.539 -0.186 -99.200 -91.000 HIS 151 0.900 82.776 15.144 9.782 -99.200 -91.000 TYR 156 0.840 72.452 8.566 10.431 -99.200 -91.000 TRP 160 1.040 72.500 24.401 14.493 -99.200 -91.000 TRP6 160 1.020 73.837 25.839 13.184 -99.200 -91.000 HIS 167 0.900 81.311 29.261 17.734 -99.200 -91.000 HIS 175 0.900 87.077 5.518 12.753 -99.200 -91.000 TRP 180 1.040 82.587 23.031 9.651 -99.200 -91.000 TRP6 180 1.020 81.653 20.917 10.129 -99.200 -91.000 PHE 198 1.000 87.252 19.096 18.956 -99.200 -91.000 HIS 201 0.900 84.774 9.088 20.406 -99.200 -91.000 TRP 210 1.040 77.880 22.741 20.486 -99.200 -91.000 TRP6 210 1.020 80.046 23.491 21.051 -99.200 -91.000 HIS 211 0.900 76.884 21.743 30.198 -99.200 -91.000 HIS 214 0.900 79.314 25.433 32.847 -99.200 -91.000 PHE 218 1.000 82.931 18.878 21.645 -99.200 -91.000 TRP 229 1.040 85.552 15.480 23.004 -99.200 -91.000 TRP6 229 1.020 87.696 14.956 22.172 -99.200 -91.000 HIS 241 0.900 86.301 15.137 32.900 -99.200 -91.000 HIS 246 0.900 75.750 2.351 27.562 -99.200 -91.000 PHE 255 1.000 76.070 17.184 27.612 -99.200 -91.000 TYR 258 0.840 64.246 22.446 33.091 -99.200 -91.000 PHE 261 1.000 77.010 20.283 38.539 -99.200 -91.000 TRP 275 1.040 76.742 8.254 31.480 -99.200 -91.000 TRP6 275 1.020 78.237 6.726 32.475 -99.200 -91.000 HIS 285 0.900 68.540 3.780 37.576 -99.200 -91.000 PHE 287 1.000 67.029 5.758 33.343 -99.200 -91.000 HIS 290 0.900 63.881 1.449 24.545 -99.200 -91.000 PHE 295 1.000 70.546 2.826 16.173 -99.200 -91.000 HIS 298 0.900 66.154 14.115 21.426 -99.200 -91.000 TRP 299 1.040 68.110 14.737 29.443 -99.200 -91.000 TRP6 299 1.020 67.802 13.626 31.502 -99.200 -91.000 HIS 302 0.900 57.223 21.806 27.898 -99.200 -91.000 TRP 319 1.040 63.496 5.632 30.149 -99.200 -91.000 TRP6 319 1.020 63.449 3.348 30.745 -99.200 -91.000 PHE 342 1.000 52.758 6.122 27.140 -99.200 -91.000 HIS 344 0.900 53.856 6.105 20.678 -99.200 -91.000 HIS 347 0.900 56.202 5.593 15.542 -99.200 -91.000 PHE 354 1.000 62.590 10.709 21.465 -99.200 -91.000 TRP 356 1.040 60.972 14.999 24.983 -99.200 -91.000 TRP6 356 1.020 59.257 14.254 26.425 -99.200 -91.000 TRP 362 1.040 53.830 15.880 30.334 -99.200 -91.000 TRP6 362 1.020 55.172 14.060 31.005 -99.200 -91.000 TRP 375 1.040 53.564 9.925 20.482 -99.200 -91.000 TRP6 375 1.020 54.341 9.463 22.663 -99.200 -91.000 TYR 381 0.840 51.270 14.188 32.195 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cfvA1 ALA 0 HA 0.00 -0.01 0.04 -0.75 4.34 3.61 3cfvA1 ALA 0 HB3 0.00 -0.01 0.01 -0.04 1.41 1.37 3cfvA1 ALA 2 HA 0.00 -0.09 0.19 -0.75 4.34 3.69 3cfvA1 ALA 2 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 3cfvA1 SER 3 H 0.00 0.11 0.14 -0.55 8.46 8.16 3cfvA1 SER 3 HA 0.00 0.22 0.97 -0.75 4.49 4.93 3cfvA1 SER 3 HB2 0.00 0.02 -0.02 -0.04 3.95 3.91 3cfvA1 SER 3 HB3 0.00 -0.03 0.05 -0.04 3.93 3.92 3cfvA1 LYS 4 H 0.00 0.19 -0.01 -0.55 8.42 8.04 3cfvA1 LYS 4 HA 0.00 0.10 0.68 -0.75 4.32 4.35 3cfvA1 LYS 4 HB2 0.00 0.07 -0.22 -0.04 1.87 1.68 3cfvA1 LYS 4 HB3 0.01 0.01 0.10 -0.04 1.79 1.88 3cfvA1 LYS 4 HG2 0.02 -0.03 0.04 -0.04 1.46 1.46 3cfvA1 LYS 4 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 3cfvA1 LYS 4 HD2 0.00 0.01 0.05 -0.04 1.69 1.71 3cfvA1 LYS 4 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 3cfvA1 LYS 4 HE2 -0.03 -0.05 0.02 -0.04 2.99 2.89 3cfvA1 LYS 4 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 3cfvA1 GLU 5 H -0.00 0.23 -0.04 -0.55 8.60 8.24 3cfvA1 GLU 5 HA -0.03 0.25 0.58 -0.75 4.29 4.32 3cfvA1 GLU 5 HB2 -0.05 0.09 0.02 -0.04 2.09 2.11 3cfvA1 GLU 5 HB3 -0.03 0.07 -0.14 -0.04 1.99 1.85 3cfvA1 GLU 5 HG2 -0.01 -0.15 -0.09 -0.04 2.34 2.05 3cfvA1 GLU 5 HG3 -0.01 0.05 -0.01 -0.04 2.34 2.33 3cfvA1 PHE 7 HA -0.01 -0.10 0.00 -0.75 4.62 3.76 3cfvA1 PHE 7 HB2 -0.02 0.01 0.02 -0.04 3.15 3.12 3cfvA1 PHE 7 HB3 -0.01 -0.10 0.06 -0.04 3.06 2.96 3cfvA1 PHE 7 HD2 -0.02 -0.06 0.06 -0.04 7.28 7.20 3cfvA1 PHE 7 HE2 -0.05 -0.02 -0.06 -0.04 7.38 7.21 3cfvA1 PHE 7 HZ -0.09 -0.02 -0.02 -0.04 7.32 7.15 3cfvA1 GLU 8 H 0.12 0.05 0.01 -0.55 8.60 8.24 3cfvA1 GLU 8 HA 0.04 0.23 0.57 -0.75 4.29 4.39 3cfvA1 GLU 8 HB2 0.05 -0.07 0.10 -0.04 2.09 2.13 3cfvA1 GLU 8 HB3 0.03 -0.02 0.05 -0.04 1.99 2.01 3cfvA1 GLU 8 HG2 0.03 0.02 -0.04 -0.04 2.34 2.31 3cfvA1 GLU 8 HG3 0.03 -0.02 0.02 -0.04 2.34 2.33 3cfvA1 ASP 9 H 0.09 0.08 -0.08 -0.55 8.40 7.94 3cfvA1 ASP 9 HA 0.03 0.15 0.83 -0.75 4.63 4.89 3cfvA1 ASP 9 HB2 0.02 0.08 0.09 -0.04 2.71 2.87 3cfvA1 ASP 9 HB3 0.01 -0.01 0.17 -0.04 2.70 2.83 3cfvA1 THR 10 H 0.03 0.24 0.18 -0.55 8.28 8.18 3cfvA1 THR 10 HA 0.05 0.21 0.43 -0.75 4.39 4.33 3cfvA1 THR 10 HB 0.02 0.02 0.06 -0.04 4.32 4.39 3cfvA1 THR 10 HG23 0.03 0.06 -0.00 -0.04 1.22 1.27 3cfvA1 VAL 11 H 0.01 0.05 -0.05 -0.55 8.24 7.70 3cfvA1 VAL 11 HA -0.00 0.16 0.61 -0.75 4.13 4.15 3cfvA1 VAL 11 HB -0.00 -0.05 0.10 -0.04 2.12 2.12 3cfvA1 VAL 11 HG13 -0.01 0.02 -0.10 -0.04 0.97 0.84 3cfvA1 VAL 11 HG23 0.00 0.01 0.04 -0.04 0.95 0.97 3cfvA1 GLU 12 H -0.01 0.03 -0.19 -0.55 8.60 7.88 3cfvA1 GLU 12 HA -0.05 0.09 0.42 -0.75 4.29 3.99 3cfvA1 GLU 12 HB2 -0.03 -0.07 0.09 -0.04 2.09 2.05 3cfvA1 GLU 12 HB3 -0.07 0.10 0.02 -0.04 1.99 2.00 3cfvA1 GLU 12 HG2 -0.11 0.04 0.01 -0.04 2.34 2.24 3cfvA1 GLU 12 HG3 -0.05 0.00 0.05 -0.04 2.34 2.30 3cfvA1 GLU 13 H -0.03 0.34 -0.28 -0.55 8.60 8.08 3cfvA1 GLU 13 HA -0.36 0.08 0.42 -0.75 4.29 3.67 3cfvA1 GLU 13 HB2 0.19 0.11 0.10 -0.04 2.09 2.44 3cfvA1 GLU 13 HB3 0.06 0.01 0.13 -0.04 1.99 2.15 3cfvA1 GLU 13 HG2 0.10 -0.03 -0.26 -0.04 2.34 2.10 3cfvA1 GLU 13 HG3 0.33 -0.01 0.02 -0.04 2.34 2.64 3cfvA1 ARG 14 H -0.02 0.31 -0.31 -0.55 8.46 7.89 3cfvA1 ARG 14 HA -0.00 0.05 0.43 -0.75 4.34 4.06 3cfvA1 ARG 14 HB2 -0.01 0.13 0.17 -0.04 1.90 2.15 3cfvA1 ARG 14 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.73 3cfvA1 ARG 14 HG2 0.01 -0.03 0.05 -0.04 1.67 1.67 3cfvA1 ARG 14 HG3 0.01 0.16 0.13 -0.04 1.67 1.93 3cfvA1 ARG 14 HD2 0.00 -0.01 0.07 -0.04 3.22 3.25 3cfvA1 ARG 14 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 3cfvA1 VAL 15 H -0.04 0.32 -0.15 -0.55 8.24 7.82 3cfvA1 VAL 15 HA -0.02 0.00 0.39 -0.75 4.13 3.74 3cfvA1 VAL 15 HB -0.06 0.09 0.18 -0.04 2.12 2.28 3cfvA1 VAL 15 HG13 -0.04 -0.00 -0.10 -0.04 0.97 0.79 3cfvA1 VAL 15 HG23 -0.03 0.04 0.06 -0.04 0.95 0.99 3cfvA1 ILE 16 H -0.13 0.63 -0.05 -0.55 8.25 8.15 3cfvA1 ILE 16 HA -0.10 0.02 0.44 -0.75 4.18 3.79 3cfvA1 ILE 16 HB -0.37 0.08 0.18 -0.04 1.89 1.74 3cfvA1 ILE 16 HG12 -0.17 -0.01 0.03 -0.04 1.49 1.29 3cfvA1 ILE 16 HG13 -0.19 0.02 0.09 -0.04 1.21 1.09 3cfvA1 ILE 16 HG23 -0.27 0.06 -0.04 -0.04 0.93 0.63 3cfvA1 ILE 16 HD13 -0.41 0.02 -0.03 -0.04 0.88 0.43 3cfvA1 ASN 17 H -0.07 0.54 -0.19 -0.55 8.53 8.26 3cfvA1 ASN 17 HA 0.02 0.04 0.42 -0.75 4.76 4.49 3cfvA1 ASN 17 HB2 0.01 0.08 0.20 -0.04 2.88 3.13 3cfvA1 ASN 17 HB3 0.04 -0.07 0.01 -0.04 2.79 2.73 3cfvA1 ASN 17 HD21 0.12 -0.02 -0.02 -0.04 7.03 7.07 3cfvA1 ASN 17 HD22 0.05 -0.06 -0.04 -0.04 7.74 7.65 3cfvA1 GLU 18 H 0.01 0.58 -0.06 -0.55 8.60 8.59 3cfvA1 GLU 18 HA 0.05 0.02 0.52 -0.75 4.29 4.13 3cfvA1 GLU 18 HB2 0.01 0.10 0.17 -0.04 2.09 2.33 3cfvA1 GLU 18 HB3 0.02 -0.05 0.02 -0.04 1.99 1.94 3cfvA1 GLU 18 HG2 0.01 0.13 0.07 -0.04 2.34 2.52 3cfvA1 GLU 18 HG3 0.01 -0.06 0.01 -0.04 2.34 2.26 3cfvA1 GLU 19 H 0.02 0.54 -0.05 -0.55 8.60 8.56 3cfvA1 GLU 19 HA 0.03 -0.02 0.50 -0.75 4.29 4.05 3cfvA1 GLU 19 HB2 -0.01 0.18 0.18 -0.04 2.09 2.40 3cfvA1 GLU 19 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.96 3cfvA1 GLU 19 HG2 -0.01 -0.06 0.05 -0.04 2.34 2.28 3cfvA1 GLU 19 HG3 -0.01 0.05 0.09 -0.04 2.34 2.42 3cfvA1 TYR 20 H 0.14 0.47 -0.26 -0.55 8.29 8.09 3cfvA1 TYR 20 HA 0.05 0.09 0.42 -0.75 4.56 4.36 3cfvA1 TYR 20 HB2 -0.07 0.09 0.08 -0.04 3.06 3.11 3cfvA1 TYR 20 HB3 0.01 0.13 0.17 -0.04 2.98 3.25 3cfvA1 TYR 20 HD2 -0.13 0.06 -0.14 -0.04 7.15 6.90 3cfvA1 TYR 20 HE2 -0.14 0.09 0.00 -0.04 6.85 6.76 3cfvA1 LYS 21 H 0.17 0.48 -0.12 -0.55 8.42 8.39 3cfvA1 LYS 21 HA 0.06 0.01 0.41 -0.75 4.32 4.04 3cfvA1 LYS 21 HB2 0.07 0.15 0.18 -0.04 1.87 2.23 3cfvA1 LYS 21 HB3 0.05 -0.07 0.03 -0.04 1.79 1.76 3cfvA1 LYS 21 HG2 0.12 -0.05 0.06 -0.04 1.46 1.55 3cfvA1 LYS 21 HG3 0.15 0.23 0.11 -0.04 1.46 1.92 3cfvA1 LYS 21 HD2 0.05 -0.02 0.03 -0.04 1.69 1.71 3cfvA1 LYS 21 HD3 0.05 -0.05 0.01 -0.04 1.68 1.66 3cfvA1 LYS 21 HE2 0.06 -0.02 -0.01 -0.04 2.99 2.99 3cfvA1 LYS 21 HE3 0.07 0.04 -0.07 -0.04 2.99 2.99 3cfvA1 ILE 22 H 0.05 0.41 -0.33 -0.55 8.25 7.83 3cfvA1 ILE 22 HA 0.00 0.01 0.56 -0.75 4.18 4.00 3cfvA1 ILE 22 HB 0.04 0.18 0.20 -0.04 1.89 2.26 3cfvA1 ILE 22 HG12 0.00 -0.06 0.02 -0.04 1.49 1.42 3cfvA1 ILE 22 HG13 0.02 0.06 0.03 -0.04 1.21 1.28 3cfvA1 ILE 22 HG23 0.00 -0.02 -0.10 -0.04 0.93 0.77 3cfvA1 ILE 22 HD13 0.01 -0.02 -0.02 -0.04 0.88 0.80 3cfvA1 TRP 23 H 0.15 0.60 0.01 -0.55 7.97 8.18 3cfvA1 TRP 23 HA -0.09 -0.02 0.43 -0.75 4.62 4.18 3cfvA1 TRP 23 HB2 -0.14 0.00 0.09 -0.04 3.23 3.14 3cfvA1 TRP 23 HB3 -0.30 0.14 0.19 -0.04 3.23 3.22 3cfvA1 TRP 23 HD1 -0.12 0.00 -0.03 -0.04 7.22 7.03 3cfvA1 TRP 23 HE1 0.11 -0.07 -0.07 -0.04 10.20 10.13 3cfvA1 TRP 23 HE3 -0.83 0.11 -0.12 -0.04 7.59 6.71 3cfvA1 TRP 23 HZ2 -0.43 -0.03 -0.07 -0.04 7.44 6.88 3cfvA1 TRP 23 HZ3 -0.24 0.01 -0.04 -0.04 7.13 6.82 3cfvA1 TRP 23 HH2 -0.20 0.02 -0.05 -0.04 7.19 6.92 3cfvA1 LYS 24 H -0.07 0.64 -0.17 -0.55 8.42 8.26 3cfvA1 LYS 24 HA -0.65 0.02 0.40 -0.75 4.32 3.33 3cfvA1 LYS 24 HB2 -0.31 0.10 0.09 -0.04 1.87 1.70 3cfvA1 LYS 24 HB3 -0.11 0.06 0.07 -0.04 1.79 1.77 3cfvA1 LYS 24 HG2 -0.11 -0.02 -0.03 -0.04 1.46 1.26 3cfvA1 LYS 24 HG3 -0.06 -0.00 0.04 -0.04 1.46 1.39 3cfvA1 LYS 24 HD2 0.17 -0.00 -0.02 -0.04 1.69 1.80 3cfvA1 LYS 24 HD3 0.04 -0.01 -0.02 -0.04 1.68 1.65 3cfvA1 LYS 24 HE2 0.08 -0.04 -0.01 -0.04 2.99 2.98 3cfvA1 LYS 24 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 3cfvA1 LYS 25 H -0.11 0.37 -0.26 -0.55 8.42 7.87 3cfvA1 LYS 25 HA -0.09 0.03 0.50 -0.75 4.32 4.00 3cfvA1 LYS 25 HB2 -0.03 0.14 0.16 -0.04 1.87 2.10 3cfvA1 LYS 25 HB3 -0.00 -0.08 0.07 -0.04 1.79 1.73 3cfvA1 LYS 25 HG2 -0.03 -0.06 0.05 -0.04 1.46 1.39 3cfvA1 LYS 25 HG3 -0.02 0.29 0.14 -0.04 1.46 1.83 3cfvA1 LYS 25 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 3cfvA1 LYS 25 HD3 0.00 -0.06 0.03 -0.04 1.68 1.61 3cfvA1 LYS 25 HE2 0.00 -0.07 0.00 -0.04 2.99 2.88 3cfvA1 LYS 25 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3cfvA1 ASN 26 H -0.18 0.35 -0.37 -0.55 8.53 7.78 3cfvA1 ASN 26 HA 0.22 0.06 0.63 -0.75 4.76 4.91 3cfvA1 ASN 26 HB2 -0.15 0.13 0.13 -0.04 2.88 2.95 3cfvA1 ASN 26 HB3 -0.04 -0.08 0.04 -0.04 2.79 2.66 3cfvA1 ASN 26 HD21 -0.05 -0.08 -0.04 -0.04 7.03 6.82 3cfvA1 ASN 26 HD22 -0.04 -0.00 -0.06 -0.04 7.74 7.60 3cfvA1 THR 27 H -0.41 0.34 -0.27 -0.55 8.28 7.38 3cfvA1 THR 27 HA -0.08 -0.04 0.26 -0.75 4.39 3.77 3cfvA1 THR 27 HB -0.26 -0.06 -0.05 -0.04 4.32 3.91 3cfvA1 THR 27 HG23 -1.39 0.04 0.02 -0.04 1.22 -0.15 3cfvA1 PRO 28 HA -0.14 0.11 0.41 -0.51 4.44 4.32 3cfvA1 PRO 28 HB2 -0.64 0.01 -0.05 -0.04 2.28 1.56 3cfvA1 PRO 28 HB3 -0.27 -0.02 0.09 -0.04 2.02 1.77 3cfvA1 PRO 28 HG2 -0.25 0.04 0.03 -0.04 2.03 1.82 3cfvA1 PRO 28 HG3 -0.18 0.00 0.03 -0.04 2.03 1.84 3cfvA1 PRO 28 HD2 -0.19 0.23 -0.44 -0.04 3.68 3.23 3cfvA1 PRO 28 HD3 -0.22 0.17 -0.06 -0.04 3.65 3.51 3cfvA1 PHE 29 H -0.07 0.54 -0.30 -0.55 8.34 7.95 3cfvA1 PHE 29 HA -0.05 0.07 0.76 -0.75 4.62 4.65 3cfvA1 PHE 29 HB2 -0.08 0.14 0.10 -0.04 3.15 3.27 3cfvA1 PHE 29 HB3 -0.06 -0.08 0.05 -0.04 3.06 2.93 3cfvA1 PHE 29 HD2 -0.07 0.04 0.07 -0.04 7.28 7.28 3cfvA1 PHE 29 HE2 -0.05 -0.01 0.00 -0.04 7.38 7.28 3cfvA1 PHE 29 HZ -0.04 -0.06 -0.01 -0.04 7.32 7.17 3cfvA1 LEU 30 H 0.03 0.30 -0.05 -0.55 8.37 8.09 3cfvA1 LEU 30 HA -0.02 0.13 0.57 -0.75 4.35 4.27 3cfvA1 LEU 30 HB2 -0.18 0.01 -0.04 -0.04 1.64 1.39 3cfvA1 LEU 30 HB3 -0.28 -0.05 -0.01 -0.04 1.64 1.26 3cfvA1 LEU 30 HG -0.01 0.03 -0.11 -0.04 1.64 1.51 3cfvA1 LEU 30 HD13 -0.13 -0.02 -0.05 -0.04 0.93 0.70 3cfvA1 LEU 30 HD23 0.00 0.01 -0.10 -0.04 0.89 0.77 3cfvA1 TYR 31 H 0.09 0.47 0.02 -0.55 8.29 8.33 3cfvA1 TYR 31 HA 0.09 0.35 0.50 -0.75 4.56 4.75 3cfvA1 TYR 31 HB2 0.02 0.00 -0.11 -0.04 3.06 2.93 3cfvA1 TYR 31 HB3 0.14 -0.02 -0.05 -0.04 2.98 3.01 3cfvA1 TYR 31 HD2 0.12 -0.01 -0.00 -0.04 7.15 7.23 3cfvA1 TYR 31 HE2 -0.18 -0.04 -0.09 -0.04 6.85 6.50 3cfvA1 ASP 32 H 0.17 0.53 0.47 -0.55 8.40 9.02 3cfvA1 ASP 32 HA 0.05 0.13 0.82 -0.75 4.63 4.88 3cfvA1 ASP 32 HB2 0.09 0.04 -0.04 -0.04 2.71 2.76 3cfvA1 ASP 32 HB3 0.06 -0.01 0.01 -0.04 2.70 2.72 3cfvA1 LEU 33 H 0.24 0.35 0.14 -0.55 8.37 8.55 3cfvA1 LEU 33 HA 0.09 0.14 0.68 -0.75 4.35 4.50 3cfvA1 LEU 33 HB2 0.08 0.10 -0.18 -0.04 1.64 1.60 3cfvA1 LEU 33 HB3 0.13 -0.11 -0.03 -0.04 1.64 1.59 3cfvA1 LEU 33 HG 0.12 0.09 -0.30 -0.04 1.64 1.51 3cfvA1 LEU 33 HD13 0.06 0.01 0.04 -0.04 0.93 0.99 3cfvA1 LEU 33 HD23 0.04 -0.02 -0.18 -0.04 0.89 0.69 3cfvA1 VAL 34 H 0.06 0.27 0.06 -0.55 8.24 8.08 3cfvA1 VAL 34 HA 0.14 0.21 0.57 -0.75 4.13 4.29 3cfvA1 VAL 34 HB -0.02 0.05 0.04 -0.04 2.12 2.15 3cfvA1 VAL 34 HG13 -0.51 0.01 -0.03 -0.04 0.97 0.40 3cfvA1 VAL 34 HG23 -0.08 -0.01 -0.14 -0.04 0.95 0.68 3cfvA1 THR 36 HA 0.12 -0.08 0.33 -0.75 4.39 4.01 3cfvA1 THR 36 HB 0.07 -0.03 -0.02 -0.04 4.32 4.30 3cfvA1 THR 36 HG23 0.14 -0.00 -0.06 -0.04 1.22 1.26 3cfvA1 HIS 37 H 0.12 0.24 0.18 -0.55 8.41 8.41 3cfvA1 HIS 37 HA -0.00 0.11 0.63 -0.75 4.63 4.61 3cfvA1 HIS 37 HB2 -0.01 0.11 -0.09 -0.04 3.26 3.24 3cfvA1 HIS 37 HB3 0.00 -0.04 -0.03 -0.04 3.20 3.09 3cfvA1 HIS 37 HD2 -0.02 -0.06 -0.28 -0.04 6.97 6.56 3cfvA1 HIS 37 HE1 -0.05 -0.06 0.00 -0.04 7.75 7.60 3cfvA1 ALA 38 H -0.40 0.16 0.09 -0.55 8.40 7.71 3cfvA1 ALA 38 HA -0.18 0.19 0.81 -0.75 4.34 4.41 3cfvA1 ALA 38 HB3 -0.18 0.01 0.03 -0.04 1.41 1.22 3cfvA1 LEU 39 H -0.13 0.70 0.26 -0.55 8.37 8.66 3cfvA1 LEU 39 HA -0.11 0.04 0.64 -0.75 4.35 4.16 3cfvA1 LEU 39 HB2 0.00 0.06 0.07 -0.04 1.64 1.74 3cfvA1 LEU 39 HB3 0.03 -0.11 0.11 -0.04 1.64 1.64 3cfvA1 LEU 39 HG 0.06 0.06 -0.04 -0.04 1.64 1.68 3cfvA1 LEU 39 HD13 0.06 -0.00 0.03 -0.04 0.93 0.97 3cfvA1 LEU 39 HD23 0.14 -0.02 -0.06 -0.04 0.89 0.90 3cfvA1 GLN 40 H -0.11 0.09 0.12 -0.55 8.47 8.02 3cfvA1 GLN 40 HA -0.38 0.09 0.49 -0.75 4.36 3.80 3cfvA1 GLN 40 HB2 -0.26 0.01 0.10 -0.04 2.15 1.96 3cfvA1 GLN 40 HB3 -0.32 -0.05 0.10 -0.04 2.02 1.71 3cfvA1 GLN 40 HG2 -1.81 0.00 -0.22 -0.04 2.40 0.33 3cfvA1 GLN 40 HG3 -0.70 0.01 0.04 -0.04 2.39 1.69 3cfvA1 GLN 40 HE21 -0.04 -0.02 -0.03 -0.04 6.97 6.84 3cfvA1 GLN 40 HE22 -0.37 -0.00 -0.03 -0.04 7.69 7.25 3cfvA1 TRP 41 H 0.02 0.08 -0.05 -0.55 7.97 7.47 3cfvA1 TRP 41 HA -0.01 0.27 0.87 -0.75 4.62 5.00 3cfvA1 TRP 41 HB2 0.02 -0.06 0.02 -0.04 3.23 3.18 3cfvA1 TRP 41 HB3 0.02 0.01 0.00 -0.04 3.23 3.22 3cfvA1 TRP 41 HD1 0.05 -0.02 -0.08 -0.04 7.22 7.13 3cfvA1 TRP 41 HE1 0.03 0.01 -0.09 -0.04 10.20 10.11 3cfvA1 TRP 41 HE3 -0.03 0.12 0.13 -0.04 7.59 7.77 3cfvA1 TRP 41 HZ2 -0.01 -0.03 -0.05 -0.04 7.44 7.31 3cfvA1 TRP 41 HZ3 -0.05 -0.00 0.06 -0.04 7.13 7.11 3cfvA1 TRP 41 HH2 -0.03 -0.03 -0.00 -0.04 7.19 7.09 3cfvA1 PRO 42 HA 0.10 0.03 0.54 -0.51 4.44 4.60 3cfvA1 PRO 42 HB2 0.13 0.04 -0.10 -0.04 2.28 2.30 3cfvA1 PRO 42 HB3 0.10 -0.06 0.02 -0.04 2.02 2.04 3cfvA1 PRO 42 HG2 0.30 -0.01 0.16 -0.04 2.03 2.44 3cfvA1 PRO 42 HG3 0.20 0.08 0.13 -0.04 2.03 2.40 3cfvA1 PRO 42 HD2 0.47 0.15 0.31 -0.04 3.68 4.58 3cfvA1 PRO 42 HD3 0.24 0.17 0.15 -0.04 3.65 4.17 3cfvA1 SER 43 H 0.07 0.17 0.17 -0.55 8.46 8.33 3cfvA1 SER 43 HA 0.07 0.15 0.74 -0.75 4.49 4.69 3cfvA1 SER 43 HB2 0.05 0.10 0.16 -0.04 3.95 4.22 3cfvA1 SER 43 HB3 0.04 0.01 0.11 -0.04 3.93 4.04 3cfvA1 LEU 44 H 0.00 0.22 -0.03 -0.55 8.37 8.02 3cfvA1 LEU 44 HA -0.03 0.08 0.61 -0.75 4.35 4.26 3cfvA1 LEU 44 HB2 -0.03 0.23 0.05 -0.04 1.64 1.85 3cfvA1 LEU 44 HB3 0.04 0.09 0.13 -0.04 1.64 1.86 3cfvA1 LEU 44 HG -0.22 -0.05 -0.24 -0.04 1.64 1.09 3cfvA1 LEU 44 HD13 -0.46 -0.01 -0.12 -0.04 0.93 0.29 3cfvA1 LEU 44 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.65 3cfvA1 THR 45 H 0.01 0.07 -0.24 -0.55 8.28 7.57 3cfvA1 THR 45 HA 0.04 0.18 0.82 -0.75 4.39 4.66 3cfvA1 THR 45 HB 0.03 0.20 -0.41 -0.04 4.32 4.10 3cfvA1 THR 45 HG23 0.00 -0.02 -0.25 -0.04 1.22 0.91 3cfvA1 VAL 46 H 0.02 0.27 0.15 -0.55 8.24 8.13 3cfvA1 VAL 46 HA -0.04 0.36 0.53 -0.75 4.13 4.22 3cfvA1 VAL 46 HB -0.14 -0.03 -0.22 -0.04 2.12 1.69 3cfvA1 VAL 46 HG13 -0.10 0.03 -0.11 -0.04 0.97 0.76 3cfvA1 VAL 46 HG23 0.02 -0.01 -0.40 -0.04 0.95 0.51 3cfvA1 GLN 47 H -0.06 0.31 0.18 -0.55 8.47 8.35 3cfvA1 GLN 47 HA 0.06 0.05 0.49 -0.75 4.36 4.20 3cfvA1 GLN 47 HB2 0.11 0.16 0.03 -0.04 2.15 2.40 3cfvA1 GLN 47 HB3 0.19 -0.08 0.09 -0.04 2.02 2.18 3cfvA1 GLN 47 HG2 0.42 0.25 -0.09 -0.04 2.40 2.94 3cfvA1 GLN 47 HG3 0.19 -0.01 0.18 -0.04 2.39 2.72 3cfvA1 GLN 47 HE21 -0.18 -0.02 0.12 -0.04 6.97 6.84 3cfvA1 GLN 47 HE22 0.04 0.04 0.12 -0.04 7.69 7.84 3cfvA1 TRP 48 H 0.33 0.14 0.10 -0.55 7.97 8.00 3cfvA1 TRP 48 HA 0.14 0.13 0.77 -0.75 4.62 4.91 3cfvA1 TRP 48 HB2 0.15 0.02 0.12 -0.04 3.23 3.47 3cfvA1 TRP 48 HB3 0.16 0.15 0.10 -0.04 3.23 3.59 3cfvA1 TRP 48 HD1 0.08 0.02 -0.49 -0.04 7.22 6.79 3cfvA1 TRP 48 HE1 -0.03 0.19 -0.08 -0.04 10.20 10.23 3cfvA1 TRP 48 HE3 0.16 0.08 -0.03 -0.04 7.59 7.76 3cfvA1 TRP 48 HZ2 -0.09 0.03 -0.34 -0.04 7.44 7.00 3cfvA1 TRP 48 HZ3 -0.02 -0.05 -0.18 -0.04 7.13 6.84 3cfvA1 TRP 48 HH2 -0.12 0.02 -0.17 -0.04 7.19 6.88 3cfvA1 LEU 49 H 0.33 0.68 0.38 -0.55 8.37 9.20 3cfvA1 LEU 49 HA -0.26 0.11 0.72 -0.75 4.35 4.16 3cfvA1 LEU 49 HB2 0.26 0.05 0.12 -0.04 1.64 2.02 3cfvA1 LEU 49 HB3 0.04 -0.16 0.02 -0.04 1.64 1.50 3cfvA1 LEU 49 HG -0.15 -0.02 0.03 -0.04 1.64 1.46 3cfvA1 LEU 49 HD13 -0.04 0.03 -0.06 -0.04 0.93 0.82 3cfvA1 LEU 49 HD23 0.02 -0.01 -0.11 -0.04 0.89 0.74 3cfvA1 PRO 50 HA 0.08 0.12 0.38 -0.51 4.44 4.51 3cfvA1 PRO 50 HB2 -0.01 0.01 0.00 -0.04 2.28 2.24 3cfvA1 PRO 50 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 3cfvA1 PRO 50 HG2 -0.15 -0.02 0.04 -0.04 2.03 1.85 3cfvA1 PRO 50 HG3 -0.20 0.06 0.07 -0.04 2.03 1.92 3cfvA1 PRO 50 HD2 -0.42 0.04 0.22 -0.04 3.68 3.47 3cfvA1 PRO 50 HD3 -1.08 0.18 0.21 -0.04 3.65 2.93 3cfvA1 GLU 51 H 0.02 -0.00 -0.32 -0.55 8.60 7.75 3cfvA1 GLU 51 HA 0.03 0.08 0.43 -0.75 4.29 4.08 3cfvA1 GLU 51 HB2 -0.16 -0.03 -0.02 -0.04 2.09 1.83 3cfvA1 GLU 51 HB3 -0.09 0.04 -0.07 -0.04 1.99 1.83 3cfvA1 GLU 51 HG2 -0.19 0.00 -0.05 -0.04 2.34 2.06 3cfvA1 GLU 51 HG3 -0.09 0.03 -0.06 -0.04 2.34 2.18 3cfvA1 VAL 52 H 0.08 0.23 0.25 -0.55 8.24 8.26 3cfvA1 VAL 52 HA 0.08 0.35 0.74 -0.75 4.13 4.55 3cfvA1 VAL 52 HB -0.11 0.05 -0.09 -0.04 2.12 1.93 3cfvA1 VAL 52 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 3cfvA1 VAL 52 HG23 -0.44 0.01 -0.05 -0.04 0.95 0.43 3cfvA1 THR 53 H -0.04 0.50 0.29 -0.55 8.28 8.49 3cfvA1 THR 53 HA 0.03 0.09 0.52 -0.75 4.39 4.27 3cfvA1 THR 53 HB 0.16 0.07 -0.22 -0.04 4.32 4.30 3cfvA1 THR 53 HG23 0.19 -0.00 -0.10 -0.04 1.22 1.27 3cfvA1 LYS 54 H -0.01 0.18 0.06 -0.55 8.42 8.10 3cfvA1 LYS 54 HA -0.06 0.24 1.03 -0.75 4.32 4.77 3cfvA1 LYS 54 HB2 -0.03 -0.05 0.19 -0.04 1.87 1.94 3cfvA1 LYS 54 HB3 -0.05 0.12 0.06 -0.04 1.79 1.87 3cfvA1 LYS 54 HG2 -0.02 0.04 -0.16 -0.04 1.46 1.29 3cfvA1 LYS 54 HG3 -0.02 -0.07 -0.09 -0.04 1.46 1.25 3cfvA1 LYS 54 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 3cfvA1 LYS 54 HD3 -0.01 0.03 -0.06 -0.04 1.68 1.60 3cfvA1 LYS 54 HE2 -0.00 -0.02 -0.04 -0.04 2.99 2.88 3cfvA1 LYS 54 HE3 0.01 -0.00 -0.04 -0.04 2.99 2.92 3cfvA1 PRO 55 HA -0.04 -0.03 0.30 -0.51 4.44 4.17 3cfvA1 PRO 55 HB2 -0.22 -0.02 -0.06 -0.04 2.28 1.94 3cfvA1 PRO 55 HB3 -0.05 0.03 0.04 -0.04 2.02 1.99 3cfvA1 PRO 55 HG2 -0.12 0.03 -0.05 -0.04 2.03 1.85 3cfvA1 PRO 55 HG3 -0.01 0.02 -0.04 -0.04 2.03 1.96 3cfvA1 PRO 55 HD2 -0.24 0.30 0.17 -0.04 3.68 3.86 3cfvA1 PRO 55 HD3 -0.06 0.28 -0.02 -0.04 3.65 3.81 3cfvA1 GLU 56 H -0.04 0.07 0.18 -0.55 8.60 8.26 3cfvA1 GLU 56 HA -0.05 0.09 0.60 -0.75 4.29 4.18 3cfvA1 GLU 56 HB2 -0.02 0.02 0.16 -0.04 2.09 2.21 3cfvA1 GLU 56 HB3 -0.02 -0.02 0.16 -0.04 1.99 2.07 3cfvA1 GLU 56 HG2 -0.02 0.04 -0.14 -0.04 2.34 2.17 3cfvA1 GLU 56 HG3 -0.02 0.01 0.06 -0.04 2.34 2.35 3cfvA1 GLY 57 H -0.05 0.18 0.19 -0.55 8.43 8.19 3cfvA1 GLY 57 HA2 -0.04 -0.01 0.35 -0.51 4.01 3.80 3cfvA1 GLY 57 HA3 -0.04 0.07 0.44 -0.51 4.01 3.97 3cfvA1 LYS 58 H -0.16 0.26 -0.69 -0.55 8.42 7.28 3cfvA1 LYS 58 HA -0.18 0.10 0.56 -0.75 4.32 4.04 3cfvA1 LYS 58 HB2 -0.56 0.17 -0.04 -0.04 1.87 1.39 3cfvA1 LYS 58 HB3 -1.26 -0.12 0.03 -0.04 1.79 0.40 3cfvA1 LYS 58 HG2 -0.19 0.11 -0.25 -0.04 1.46 1.09 3cfvA1 LYS 58 HG3 -0.34 -0.02 -0.09 -0.04 1.46 0.96 3cfvA1 LYS 58 HD2 -0.02 -0.02 -0.06 -0.04 1.69 1.54 3cfvA1 LYS 58 HD3 -0.08 0.04 -0.24 -0.04 1.68 1.35 3cfvA1 LYS 58 HE2 -0.01 0.05 -0.08 -0.04 2.99 2.91 3cfvA1 LYS 58 HE3 0.06 -0.02 -0.07 -0.04 2.99 2.92 3cfvA1 ASP 59 H -0.18 0.12 0.10 -0.55 8.40 7.90 3cfvA1 ASP 59 HA -0.07 0.22 0.83 -0.75 4.63 4.86 3cfvA1 ASP 59 HB2 0.03 0.02 0.22 -0.04 2.71 2.93 3cfvA1 ASP 59 HB3 -0.00 0.03 0.02 -0.04 2.70 2.70 3cfvA1 TYR 60 H -0.54 0.15 -0.18 -0.55 8.29 7.17 3cfvA1 TYR 60 HA -0.00 0.08 0.75 -0.75 4.56 4.63 3cfvA1 TYR 60 HB2 -0.03 0.02 -0.23 -0.04 3.06 2.78 3cfvA1 TYR 60 HB3 0.01 0.02 -0.27 -0.04 2.98 2.71 3cfvA1 TYR 60 HD2 -0.16 0.06 -0.34 -0.04 7.15 6.67 3cfvA1 TYR 60 HE2 -0.27 0.01 -0.13 -0.04 6.85 6.42 3cfvA1 ALA 61 H 0.20 0.61 0.21 -0.55 8.40 8.88 3cfvA1 ALA 61 HA 0.00 0.19 1.04 -0.75 4.34 4.81 3cfvA1 ALA 61 HB3 0.10 0.00 -0.03 -0.04 1.41 1.44 3cfvA1 LEU 62 H -0.07 0.76 0.40 -0.55 8.37 8.91 3cfvA1 LEU 62 HA -0.23 0.38 1.05 -0.75 4.35 4.79 3cfvA1 LEU 62 HB2 -0.08 0.02 0.19 -0.04 1.64 1.73 3cfvA1 LEU 62 HB3 -0.81 -0.02 -0.03 -0.04 1.64 0.74 3cfvA1 LEU 62 HG -0.31 0.01 -0.06 -0.04 1.64 1.25 3cfvA1 LEU 62 HD13 -0.14 0.04 -0.21 -0.04 0.93 0.57 3cfvA1 LEU 62 HD23 0.13 -0.02 -0.07 -0.04 0.89 0.88 3cfvA1 HIS 63 H -0.20 0.55 0.39 -0.55 8.41 8.60 3cfvA1 HIS 63 HA 0.07 0.29 0.85 -0.75 4.63 5.08 3cfvA1 HIS 63 HB2 0.28 -0.02 -0.02 -0.04 3.26 3.46 3cfvA1 HIS 63 HB3 0.45 0.02 0.09 -0.04 3.20 3.72 3cfvA1 HIS 63 HD2 -0.02 0.03 -0.48 -0.04 6.97 6.46 3cfvA1 HIS 63 HE1 -0.13 -0.06 -0.16 -0.04 7.75 7.35 3cfvA1 TRP 64 H 0.62 0.31 0.23 -0.55 7.97 8.59 3cfvA1 TRP 64 HA 0.10 0.40 1.21 -0.75 4.62 5.58 3cfvA1 TRP 64 HB2 0.08 -0.06 0.07 -0.04 3.23 3.27 3cfvA1 TRP 64 HB3 0.02 0.02 -0.04 -0.04 3.23 3.19 3cfvA1 TRP 64 HD1 -0.02 -0.01 -0.32 -0.04 7.22 6.83 3cfvA1 TRP 64 HE1 0.01 -0.02 -0.11 -0.04 10.20 10.04 3cfvA1 TRP 64 HE3 0.06 0.19 -0.20 -0.04 7.59 7.60 3cfvA1 TRP 64 HZ2 0.03 -0.01 -0.12 -0.04 7.44 7.30 3cfvA1 TRP 64 HZ3 -0.02 -0.00 -0.44 -0.04 7.13 6.62 3cfvA1 TRP 64 HH2 0.01 -0.03 -0.17 -0.04 7.19 6.96 3cfvA1 LEU 65 H 0.08 0.67 0.36 -0.55 8.37 8.94 3cfvA1 LEU 65 HA -0.09 0.20 1.01 -0.75 4.35 4.72 3cfvA1 LEU 65 HB2 -0.16 -0.05 0.05 -0.04 1.64 1.45 3cfvA1 LEU 65 HB3 -0.21 0.05 -0.18 -0.04 1.64 1.27 3cfvA1 LEU 65 HG -0.52 0.05 -0.16 -0.04 1.64 0.96 3cfvA1 LEU 65 HD13 -1.55 0.01 -0.19 -0.04 0.93 -0.83 3cfvA1 LEU 65 HD23 -0.48 -0.02 -0.27 -0.04 0.89 0.07 3cfvA1 VAL 66 H 0.01 0.76 0.31 -0.55 8.24 8.77 3cfvA1 VAL 66 HA 0.03 0.24 1.13 -0.75 4.13 4.77 3cfvA1 VAL 66 HB 0.12 0.01 0.14 -0.04 2.12 2.35 3cfvA1 VAL 66 HG13 0.09 -0.02 -0.23 -0.04 0.97 0.77 3cfvA1 VAL 66 HG23 0.15 -0.02 -0.09 -0.04 0.95 0.95 3cfvA1 LEU 67 H -0.01 0.95 0.35 -0.55 8.37 9.12 3cfvA1 LEU 67 HA -0.01 0.31 0.89 -0.75 4.35 4.78 3cfvA1 LEU 67 HB2 -0.01 -0.06 -0.05 -0.04 1.64 1.49 3cfvA1 LEU 67 HB3 0.01 0.03 0.15 -0.04 1.64 1.79 3cfvA1 LEU 67 HG -0.06 -0.13 -0.49 -0.04 1.64 0.92 3cfvA1 LEU 67 HD13 -0.02 -0.01 -0.14 -0.04 0.93 0.72 3cfvA1 LEU 67 HD23 -0.04 0.06 -0.02 -0.04 0.89 0.85 3cfvA1 GLY 68 H 0.01 0.25 0.26 -0.55 8.43 8.40 3cfvA1 GLY 68 HA2 -0.05 0.22 0.83 -0.51 4.01 4.50 3cfvA1 GLY 68 HA3 -0.06 0.02 0.41 -0.51 4.01 3.87 3cfvA1 THR 69 H -0.03 0.19 0.29 -0.55 8.28 8.17 3cfvA1 THR 69 HA 0.14 0.34 0.89 -0.75 4.39 5.01 3cfvA1 THR 69 HB 0.06 0.00 0.03 -0.04 4.32 4.38 3cfvA1 THR 69 HG23 0.23 0.06 -0.12 -0.04 1.22 1.35 3cfvA1 HIS 70 H 0.16 0.23 0.01 -0.55 8.41 8.27 3cfvA1 HIS 70 HA -0.09 0.03 0.79 -0.75 4.63 4.60 3cfvA1 HIS 70 HB2 0.01 0.01 -0.21 -0.04 3.26 3.03 3cfvA1 HIS 70 HB3 0.04 0.09 0.12 -0.04 3.20 3.41 3cfvA1 HIS 70 HD2 0.02 0.03 -0.03 -0.04 6.97 6.95 3cfvA1 HIS 70 HE1 -0.01 -0.02 -0.07 -0.04 7.75 7.61 3cfvA1 THR 71 H -0.35 0.29 -0.04 -0.55 8.28 7.63 3cfvA1 THR 71 HA -0.58 0.13 0.60 -0.75 4.39 3.78 3cfvA1 THR 71 HB -2.06 0.16 -0.00 -0.04 4.32 2.38 3cfvA1 THR 71 HG23 -0.96 0.06 -0.24 -0.04 1.22 0.04 3cfvA1 SER 72 H -0.34 0.19 0.11 -0.55 8.46 7.88 3cfvA1 SER 72 HA -0.18 0.13 0.60 -0.75 4.49 4.29 3cfvA1 SER 72 HB2 -0.10 0.03 0.11 -0.04 3.95 3.95 3cfvA1 SER 72 HB3 -0.16 -0.00 0.08 -0.04 3.93 3.80 3cfvA1 ASP 73 H -0.28 -0.06 -0.14 -0.55 8.40 7.37 3cfvA1 ASP 73 HA -0.10 0.17 0.63 -0.75 4.63 4.57 3cfvA1 ASP 73 HB2 -0.15 -0.06 0.09 -0.04 2.71 2.56 3cfvA1 ASP 73 HB3 -0.06 0.03 -0.07 -0.04 2.70 2.56 3cfvA1 GLU 74 H -0.37 -0.02 -0.17 -0.55 8.60 7.49 3cfvA1 GLU 74 HA -0.10 0.25 0.78 -0.75 4.29 4.46 3cfvA1 GLU 74 HB2 -0.25 0.03 -0.03 -0.04 2.09 1.80 3cfvA1 GLU 74 HB3 -0.00 -0.08 0.11 -0.04 1.99 1.97 3cfvA1 GLU 74 HG2 0.01 0.08 -0.17 -0.04 2.34 2.22 3cfvA1 GLU 74 HG3 -0.06 -0.17 -0.29 -0.04 2.34 1.79 3cfvA1 GLN 75 H -0.06 0.09 0.08 -0.55 8.47 8.03 3cfvA1 GLN 75 HA -0.15 0.06 0.37 -0.75 4.36 3.89 3cfvA1 GLN 75 HB2 -0.05 0.01 0.07 -0.04 2.15 2.14 3cfvA1 GLN 75 HB3 -0.03 -0.04 0.05 -0.04 2.02 1.96 3cfvA1 GLN 75 HG2 -0.10 -0.04 -0.09 -0.04 2.40 2.13 3cfvA1 GLN 75 HG3 -0.53 0.11 -0.26 -0.04 2.39 1.67 3cfvA1 GLN 75 HE21 -0.09 0.06 -0.04 -0.04 6.97 6.86 3cfvA1 GLN 75 HE22 -0.22 0.20 0.11 -0.04 7.69 7.73 3cfvA1 ASN 76 H -0.20 0.20 0.23 -0.55 8.53 8.22 3cfvA1 ASN 76 HA -0.20 0.08 0.82 -0.75 4.76 4.71 3cfvA1 ASN 76 HB2 -0.04 0.30 0.05 -0.04 2.88 3.15 3cfvA1 ASN 76 HB3 -0.05 -0.06 -0.03 -0.04 2.79 2.60 3cfvA1 ASN 76 HD21 -0.17 0.25 -0.08 -0.04 7.03 6.99 3cfvA1 ASN 76 HD22 -0.10 -0.10 -0.11 -0.04 7.74 7.39 3cfvA1 HIS 77 H 0.01 0.14 0.12 -0.55 8.41 8.14 3cfvA1 HIS 77 HA -0.01 0.26 0.84 -0.75 4.63 4.96 3cfvA1 HIS 77 HB2 0.02 -0.05 -0.15 -0.04 3.26 3.04 3cfvA1 HIS 77 HB3 -0.02 0.06 -0.20 -0.04 3.20 2.99 3cfvA1 HIS 77 HD2 0.00 -0.06 -0.49 -0.04 6.97 6.37 3cfvA1 HIS 77 HE1 0.08 -0.00 -0.20 -0.04 7.75 7.58 3cfvA1 LEU 78 H -0.07 0.64 0.18 -0.55 8.37 8.58 3cfvA1 LEU 78 HA -0.14 0.16 0.88 -0.75 4.35 4.49 3cfvA1 LEU 78 HB2 -0.30 -0.00 0.01 -0.04 1.64 1.30 3cfvA1 LEU 78 HB3 -0.36 -0.02 0.07 -0.04 1.64 1.29 3cfvA1 LEU 78 HG -0.11 -0.01 -0.36 -0.04 1.64 1.11 3cfvA1 LEU 78 HD13 -0.05 0.05 -0.02 -0.04 0.93 0.87 3cfvA1 LEU 78 HD23 -0.20 -0.02 -0.17 -0.04 0.89 0.47 3cfvA1 VAL 79 H -0.04 0.75 0.20 -0.55 8.24 8.59 3cfvA1 VAL 79 HA -0.04 0.27 1.07 -0.75 4.13 4.67 3cfvA1 VAL 79 HB 0.00 -0.05 -0.20 -0.04 2.12 1.83 3cfvA1 VAL 79 HG13 -0.01 -0.00 -0.29 -0.04 0.97 0.62 3cfvA1 VAL 79 HG23 0.02 -0.00 -0.40 -0.04 0.95 0.53 3cfvA1 VAL 80 H -0.06 0.69 0.32 -0.55 8.24 8.64 3cfvA1 VAL 80 HA 0.00 0.39 1.15 -0.75 4.13 4.92 3cfvA1 VAL 80 HB -0.17 -0.09 0.17 -0.04 2.12 1.98 3cfvA1 VAL 80 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.75 3cfvA1 VAL 80 HG23 -0.19 0.00 -0.14 -0.04 0.95 0.58 3cfvA1 ALA 81 H 0.03 0.73 0.31 -0.55 8.40 8.93 3cfvA1 ALA 81 HA 0.01 0.09 1.08 -0.75 4.34 4.77 3cfvA1 ALA 81 HB3 -0.06 0.01 0.01 -0.04 1.41 1.33 3cfvA1 ARG 82 H -0.01 0.41 0.24 -0.55 8.46 8.55 3cfvA1 ARG 82 HA -0.67 0.26 0.98 -0.75 4.34 4.15 3cfvA1 ARG 82 HB2 0.19 -0.03 -0.02 -0.04 1.90 2.00 3cfvA1 ARG 82 HB3 -0.02 -0.06 -0.02 -0.04 1.80 1.66 3cfvA1 ARG 82 HG2 -0.15 -0.00 -0.31 -0.04 1.67 1.17 3cfvA1 ARG 82 HG3 -0.80 0.05 -0.02 -0.04 1.67 0.86 3cfvA1 ARG 82 HD2 0.11 -0.02 -0.11 -0.04 3.22 3.16 3cfvA1 ARG 82 HD3 0.36 -0.00 -0.09 -0.04 3.22 3.44 3cfvA1 VAL 83 H -0.39 0.72 0.38 -0.55 8.24 8.41 3cfvA1 VAL 83 HA -0.10 0.33 1.23 -0.75 4.13 4.83 3cfvA1 VAL 83 HB -0.01 0.09 -0.02 -0.04 2.12 2.14 3cfvA1 VAL 83 HG13 -0.10 -0.01 -0.29 -0.04 0.97 0.52 3cfvA1 VAL 83 HG23 0.15 -0.00 -0.19 -0.04 0.95 0.87 3cfvA1 HIS 84 H -0.01 0.72 0.36 -0.55 8.41 8.93 3cfvA1 HIS 84 HA -0.10 0.32 0.91 -0.75 4.63 5.01 3cfvA1 HIS 84 HB2 -0.26 -0.18 0.27 -0.04 3.26 3.05 3cfvA1 HIS 84 HB3 -0.43 -0.02 -0.04 -0.04 3.20 2.66 3cfvA1 HIS 84 HD2 -1.16 -0.01 -0.11 -0.04 6.97 5.64 3cfvA1 HIS 84 HE1 -0.14 -0.01 -0.19 -0.04 7.75 7.36 3cfvA1 ILE 85 H 0.14 0.64 0.21 -0.55 8.25 8.69 3cfvA1 ILE 85 HA 0.05 0.25 0.92 -0.75 4.18 4.64 3cfvA1 ILE 85 HB 0.04 -0.07 0.06 -0.04 1.89 1.87 3cfvA1 ILE 85 HG12 0.01 0.08 -0.15 -0.04 1.49 1.39 3cfvA1 ILE 85 HG13 -0.02 -0.04 -0.23 -0.04 1.21 0.87 3cfvA1 ILE 85 HG23 -0.04 0.04 -0.17 -0.04 0.93 0.72 3cfvA1 ILE 85 HD13 -0.59 -0.01 -0.13 -0.04 0.88 0.10 3cfvA1 PRO 86 HA 0.14 -0.00 0.43 -0.51 4.44 4.50 3cfvA1 PRO 86 HB2 0.05 0.06 0.17 -0.04 2.28 2.52 3cfvA1 PRO 86 HB3 0.07 0.04 -0.06 -0.04 2.02 2.03 3cfvA1 PRO 86 HG2 0.05 0.07 0.57 -0.04 2.03 2.68 3cfvA1 PRO 86 HG3 0.06 -0.06 -0.56 -0.04 2.03 1.43 3cfvA1 PRO 86 HD2 0.05 0.12 0.16 -0.04 3.68 3.97 3cfvA1 PRO 86 HD3 0.06 0.32 0.18 -0.04 3.65 4.17 3cfvA1 ASN 87 H 0.07 0.57 0.34 -0.55 8.53 8.97 3cfvA1 ASN 87 HA 0.04 0.06 0.51 -0.75 4.76 4.61 3cfvA1 ASN 87 HB2 0.02 0.08 0.04 -0.04 2.88 2.97 3cfvA1 ASN 87 HB3 0.01 -0.08 -0.05 -0.04 2.79 2.64 3cfvA1 ASN 87 HD21 -0.06 0.11 -0.24 -0.04 7.03 6.80 3cfvA1 ASN 87 HD22 -0.04 -0.03 -0.19 -0.04 7.74 7.43 3cfvA1 ASP 88 H 0.03 0.17 0.05 -0.55 8.40 8.09 3cfvA1 ASP 88 HA 0.02 0.19 0.49 -0.75 4.63 4.58 3cfvA1 ASP 88 HB2 0.03 0.15 -0.24 -0.04 2.71 2.60 3cfvA1 ASP 88 HB3 0.03 -0.01 -0.01 -0.04 2.70 2.67 3cfvA1 THR 111 H 0.01 0.21 0.12 -0.55 8.28 8.06 3cfvA1 THR 111 HA 0.01 0.09 1.10 -0.75 4.39 4.84 3cfvA1 THR 111 HB 0.03 -0.02 0.12 -0.04 4.32 4.40 3cfvA1 THR 111 HG23 0.01 -0.02 -0.10 -0.04 1.22 1.07 3cfvA1 GLY 112 H 0.00 0.05 0.08 -0.55 8.43 8.02 3cfvA1 GLY 112 HA2 -0.00 -0.01 0.37 -0.51 4.01 3.86 3cfvA1 GLY 112 HA3 0.00 0.20 0.72 -0.51 4.01 4.42 3cfvA1 LYS 113 H -0.09 0.27 0.31 -0.55 8.42 8.35 3cfvA1 LYS 113 HA -0.19 0.21 0.81 -0.75 4.32 4.39 3cfvA1 LYS 113 HB2 -0.37 0.04 -0.29 -0.04 1.87 1.22 3cfvA1 LYS 113 HB3 -0.96 -0.11 -0.02 -0.04 1.79 0.66 3cfvA1 LYS 113 HG2 -0.39 0.03 -0.21 -0.04 1.46 0.85 3cfvA1 LYS 113 HG3 -0.25 0.07 0.03 -0.04 1.46 1.26 3cfvA1 LYS 113 HD2 -0.35 0.00 -0.09 -0.04 1.69 1.21 3cfvA1 LYS 113 HD3 -0.76 -0.06 -0.13 -0.04 1.68 0.69 3cfvA1 LYS 113 HE2 -0.20 0.01 -0.09 -0.04 2.99 2.67 3cfvA1 LYS 113 HE3 -0.16 0.04 -0.04 -0.04 2.99 2.79 3cfvA1 ILE 114 H -0.23 0.25 0.17 -0.55 8.25 7.89 3cfvA1 ILE 114 HA -0.19 0.28 1.10 -0.75 4.18 4.62 3cfvA1 ILE 114 HB -0.24 0.03 -0.09 -0.04 1.89 1.54 3cfvA1 ILE 114 HG12 -0.21 -0.01 -0.21 -0.04 1.49 1.02 3cfvA1 ILE 114 HG13 -0.16 0.04 -0.01 -0.04 1.21 1.05 3cfvA1 ILE 114 HG23 -0.68 -0.00 -0.02 -0.04 0.93 0.19 3cfvA1 ILE 114 HD13 -0.21 -0.01 -0.13 -0.04 0.88 0.48 3cfvA1 GLU 115 H -0.14 0.72 0.35 -0.55 8.60 8.98 3cfvA1 GLU 115 HA -0.10 0.15 0.76 -0.75 4.29 4.34 3cfvA1 GLU 115 HB2 -0.07 0.00 -0.07 -0.04 2.09 1.91 3cfvA1 GLU 115 HB3 -0.05 0.01 0.04 -0.04 1.99 1.95 3cfvA1 GLU 115 HG2 -0.10 0.02 -0.03 -0.04 2.34 2.18 3cfvA1 GLU 115 HG3 -0.20 -0.01 -0.61 -0.04 2.34 1.48 3cfvA1 CYS 116 H -0.04 0.18 0.12 -0.55 8.50 8.21 3cfvA1 CYS 116 HA -0.02 0.14 0.93 -0.75 4.58 4.88 3cfvA1 CYS 116 HB2 -0.03 -0.01 0.10 -0.04 2.97 2.99 3cfvA1 CYS 116 HB3 -0.03 0.04 -0.15 -0.04 2.97 2.79 3cfvA1 GLU 117 H 0.04 0.48 0.41 -0.55 8.60 8.98 3cfvA1 GLU 117 HA 0.09 0.06 0.68 -0.75 4.29 4.36 3cfvA1 GLU 117 HB2 0.33 -0.08 -0.06 -0.04 2.09 2.23 3cfvA1 GLU 117 HB3 0.04 0.08 0.05 -0.04 1.99 2.13 3cfvA1 GLU 117 HG2 -0.11 -0.04 -0.11 -0.04 2.34 2.04 3cfvA1 GLU 117 HG3 -0.08 0.03 -0.17 -0.04 2.34 2.09 3cfvA1 ILE 118 H -0.04 0.40 0.27 -0.55 8.25 8.33 3cfvA1 ILE 118 HA -0.04 0.24 0.52 -0.75 4.18 4.15 3cfvA1 ILE 118 HB -0.11 0.05 -0.25 -0.04 1.89 1.55 3cfvA1 ILE 118 HG12 -0.02 -0.03 -0.14 -0.04 1.49 1.26 3cfvA1 ILE 118 HG13 -0.00 0.20 0.17 -0.04 1.21 1.54 3cfvA1 ILE 118 HG23 -0.22 -0.04 -0.17 -0.04 0.93 0.46 3cfvA1 ILE 118 HD13 0.07 -0.02 -0.14 -0.04 0.88 0.74 3cfvA1 LYS 119 H -0.04 0.44 0.17 -0.55 8.42 8.43 3cfvA1 LYS 119 HA -0.06 0.25 0.89 -0.75 4.32 4.64 3cfvA1 LYS 119 HB2 -0.15 0.01 0.09 -0.04 1.87 1.77 3cfvA1 LYS 119 HB3 -0.27 -0.02 -0.10 -0.04 1.79 1.36 3cfvA1 LYS 119 HG2 -0.09 0.02 -0.09 -0.04 1.46 1.26 3cfvA1 LYS 119 HG3 -0.08 -0.06 -0.38 -0.04 1.46 0.90 3cfvA1 LYS 119 HD2 -0.10 -0.02 -0.11 -0.04 1.69 1.42 3cfvA1 LYS 119 HD3 -0.17 0.01 -0.08 -0.04 1.68 1.40 3cfvA1 LYS 119 HE2 -0.85 0.01 -0.15 -0.04 2.99 1.96 3cfvA1 LYS 119 HE3 -0.18 -0.00 -0.15 -0.04 2.99 2.62 3cfvA1 ILE 120 H -0.05 0.77 0.22 -0.55 8.25 8.65 3cfvA1 ILE 120 HA -0.00 0.18 0.99 -0.75 4.18 4.59 3cfvA1 ILE 120 HB -0.37 -0.06 0.02 -0.04 1.89 1.44 3cfvA1 ILE 120 HG12 -0.09 0.11 -0.22 -0.04 1.49 1.25 3cfvA1 ILE 120 HG13 -0.10 -0.06 -0.44 -0.04 1.21 0.57 3cfvA1 ILE 120 HG23 -0.40 0.03 -0.16 -0.04 0.93 0.36 3cfvA1 ILE 120 HD13 -0.24 -0.01 -0.18 -0.04 0.88 0.42 3cfvA1 ASN 121 H 0.09 0.12 0.09 -0.55 8.53 8.28 3cfvA1 ASN 121 HA 0.02 0.12 0.40 -0.75 4.76 4.55 3cfvA1 ASN 121 HB2 0.09 0.06 0.02 -0.04 2.88 3.01 3cfvA1 ASN 121 HB3 0.03 0.05 -0.49 -0.04 2.79 2.34 3cfvA1 ASN 121 HD21 0.09 0.38 0.12 -0.04 7.03 7.57 3cfvA1 ASN 121 HD22 0.08 0.12 0.05 -0.04 7.74 7.94 3cfvA1 HIS 122 H -0.06 0.65 0.23 -0.55 8.41 8.69 3cfvA1 HIS 122 HA 0.03 0.06 0.82 -0.75 4.63 4.78 3cfvA1 HIS 122 HB2 -0.16 -0.04 -0.26 -0.04 3.26 2.76 3cfvA1 HIS 122 HB3 -0.10 -0.06 -0.37 -0.04 3.20 2.63 3cfvA1 HIS 122 HD2 -0.06 -0.04 -0.17 -0.04 6.97 6.66 3cfvA1 HIS 122 HE1 -0.00 0.07 -0.29 -0.04 7.75 7.49 3cfvA1 GLU 123 H -0.28 0.10 0.06 -0.55 8.60 7.93 3cfvA1 GLU 123 HA -0.08 0.05 0.63 -0.75 4.29 4.14 3cfvA1 GLU 123 HB2 -0.14 -0.03 0.17 -0.04 2.09 2.05 3cfvA1 GLU 123 HB3 -0.10 -0.02 0.02 -0.04 1.99 1.85 3cfvA1 GLU 123 HG2 -0.05 -0.01 0.04 -0.04 2.34 2.28 3cfvA1 GLU 123 HG3 -0.05 -0.02 0.05 -0.04 2.34 2.28 3cfvA1 GLY 124 H -0.05 0.11 0.21 -0.55 8.43 8.16 3cfvA1 GLY 124 HA2 -0.03 0.02 0.37 -0.51 4.01 3.86 3cfvA1 GLY 124 HA3 0.00 0.06 0.63 -0.51 4.01 4.19 3cfvA1 GLU 125 H 0.02 0.03 0.13 -0.55 8.60 8.24 3cfvA1 GLU 125 HA 0.00 0.09 0.49 -0.75 4.29 4.12 3cfvA1 GLU 125 HB2 0.20 0.16 0.11 -0.04 2.09 2.52 3cfvA1 GLU 125 HB3 0.11 -0.15 0.09 -0.04 1.99 2.00 3cfvA1 GLU 125 HG2 0.05 -0.02 -0.03 -0.04 2.34 2.30 3cfvA1 GLU 125 HG3 0.21 0.04 -0.10 -0.04 2.34 2.45 3cfvA1 VAL 126 H -0.07 0.42 0.22 -0.55 8.24 8.26 3cfvA1 VAL 126 HA -0.16 0.24 0.77 -0.75 4.13 4.22 3cfvA1 VAL 126 HB -0.14 -0.12 0.18 -0.04 2.12 2.00 3cfvA1 VAL 126 HG13 -0.14 -0.00 -0.28 -0.04 0.97 0.50 3cfvA1 VAL 126 HG23 -0.71 0.01 -0.07 -0.04 0.95 0.14 3cfvA1 ASN 127 H -0.10 0.60 0.19 -0.55 8.53 8.67 3cfvA1 ASN 127 HA -0.15 -0.02 0.42 -0.75 4.76 4.25 3cfvA1 ASN 127 HB2 -0.30 0.09 0.06 -0.04 2.88 2.68 3cfvA1 ASN 127 HB3 -0.89 0.01 0.04 -0.04 2.79 1.92 3cfvA1 ASN 127 HD21 -0.30 -0.14 -0.10 -0.04 7.03 6.44 3cfvA1 ASN 127 HD22 -0.48 0.29 -0.02 -0.04 7.74 7.49 3cfvA1 ARG 128 H -0.06 0.19 0.02 -0.55 8.46 8.05 3cfvA1 ARG 128 HA 0.04 0.07 0.44 -0.75 4.34 4.14 3cfvA1 ARG 128 HB2 0.11 0.16 -0.10 -0.04 1.90 2.03 3cfvA1 ARG 128 HB3 0.02 -0.02 -0.01 -0.04 1.80 1.74 3cfvA1 ARG 128 HG2 0.07 -0.10 -0.22 -0.04 1.67 1.37 3cfvA1 ARG 128 HG3 0.08 -0.04 0.03 -0.04 1.67 1.70 3cfvA1 ARG 128 HD2 0.10 0.31 0.10 -0.04 3.22 3.69 3cfvA1 ARG 128 HD3 0.10 -0.05 0.08 -0.04 3.22 3.31 3cfvA1 ALA 129 H 0.05 0.25 0.05 -0.55 8.40 8.20 3cfvA1 ALA 129 HA 0.10 0.32 0.98 -0.75 4.34 4.98 3cfvA1 ALA 129 HB3 0.05 -0.01 -0.14 -0.04 1.41 1.27 3cfvA1 ARG 130 H 0.22 0.57 0.21 -0.55 8.46 8.91 3cfvA1 ARG 130 HA 0.18 0.15 0.85 -0.75 4.34 4.77 3cfvA1 ARG 130 HB2 0.15 -0.02 -0.24 -0.04 1.90 1.75 3cfvA1 ARG 130 HB3 0.33 -0.08 -0.04 -0.04 1.80 1.97 3cfvA1 ARG 130 HG2 0.18 -0.07 0.04 -0.04 1.67 1.79 3cfvA1 ARG 130 HG3 0.08 -0.00 0.16 -0.04 1.67 1.86 3cfvA1 ARG 130 HD2 0.12 0.06 0.02 -0.04 3.22 3.39 3cfvA1 ARG 130 HD3 0.13 -0.02 0.12 -0.04 3.22 3.41 3cfvA1 TYR 131 H 0.15 0.17 0.09 -0.55 8.29 8.14 3cfvA1 TYR 131 HA 0.08 0.26 0.64 -0.75 4.56 4.78 3cfvA1 TYR 131 HB2 -0.01 0.14 0.10 -0.04 3.06 3.25 3cfvA1 TYR 131 HB3 0.09 -0.01 0.03 -0.04 2.98 3.05 3cfvA1 TYR 131 HD2 -0.01 -0.02 -0.07 -0.04 7.15 7.01 3cfvA1 TYR 131 HE2 0.05 0.12 -0.01 -0.04 6.85 6.96 3cfvA1 PRO 133 HA 0.20 0.01 0.07 -0.51 4.44 4.21 3cfvA1 PRO 133 HB2 -0.06 -0.00 -0.02 -0.04 2.28 2.15 3cfvA1 PRO 133 HB3 -0.01 0.04 0.05 -0.04 2.02 2.06 3cfvA1 PRO 133 HG2 -0.02 -0.04 -0.13 -0.04 2.03 1.81 3cfvA1 PRO 133 HG3 -0.13 0.08 0.21 -0.04 2.03 2.15 3cfvA1 PRO 133 HD2 -0.21 -0.10 -0.16 -0.04 3.68 3.17 3cfvA1 PRO 133 HD3 -0.34 0.14 -1.23 -0.04 3.65 2.19 3cfvA1 GLN 134 H -0.19 0.14 0.10 -0.55 8.47 7.98 3cfvA1 GLN 134 HA -0.09 0.16 0.53 -0.75 4.36 4.21 3cfvA1 GLN 134 HB2 -0.15 -0.06 0.06 -0.04 2.15 1.95 3cfvA1 GLN 134 HB3 -0.11 0.01 0.07 -0.04 2.02 1.96 3cfvA1 GLN 134 HG2 -0.09 -0.03 -0.03 -0.04 2.40 2.20 3cfvA1 GLN 134 HG3 -0.09 0.09 -0.05 -0.04 2.39 2.30 3cfvA1 GLN 134 HE21 -0.10 0.51 -0.09 -0.04 6.97 7.25 3cfvA1 GLN 134 HE22 -0.10 0.06 -0.47 -0.04 7.69 7.14 3cfvA1 ASN 135 H -0.24 0.09 -0.21 -0.55 8.53 7.62 3cfvA1 ASN 135 HA -0.27 0.21 0.58 -0.75 4.76 4.53 3cfvA1 ASN 135 HB2 -0.24 0.09 -0.16 -0.04 2.88 2.53 3cfvA1 ASN 135 HB3 -0.33 -0.04 0.13 -0.04 2.79 2.51 3cfvA1 ASN 135 HD21 -0.41 0.01 -0.07 -0.04 7.03 6.51 3cfvA1 ASN 135 HD22 -0.24 0.02 -0.05 -0.04 7.74 7.43 3cfvA1 PRO 136 HA 0.01 0.08 0.32 -0.51 4.44 4.33 3cfvA1 PRO 136 HB2 -0.18 0.01 -0.04 -0.04 2.28 2.03 3cfvA1 PRO 136 HB3 -0.44 0.05 0.12 -0.04 2.02 1.70 3cfvA1 PRO 136 HG2 -0.14 0.04 0.01 -0.04 2.03 1.91 3cfvA1 PRO 136 HG3 -0.10 0.15 0.00 -0.04 2.03 2.04 3cfvA1 PRO 136 HD2 -0.21 0.09 0.07 -0.04 3.68 3.58 3cfvA1 PRO 136 HD3 -0.15 0.27 -0.22 -0.04 3.65 3.51 3cfvA1 HIS 137 H -0.58 0.07 -0.51 -0.55 8.41 6.84 3cfvA1 HIS 137 HA -0.39 0.26 0.90 -0.75 4.63 4.64 3cfvA1 HIS 137 HB2 -1.39 -0.13 0.11 -0.04 3.26 1.81 3cfvA1 HIS 137 HB3 -0.69 0.05 -0.03 -0.04 3.20 2.48 3cfvA1 HIS 137 HD2 -0.24 -0.06 -0.27 -0.04 6.97 6.36 3cfvA1 HIS 137 HE1 -0.11 0.03 -0.04 -0.04 7.75 7.58 3cfvA1 ILE 138 H -0.23 0.56 -0.06 -0.55 8.25 7.96 3cfvA1 ILE 138 HA 0.04 0.25 1.07 -0.75 4.18 4.78 3cfvA1 ILE 138 HB -0.31 0.07 0.18 -0.04 1.89 1.79 3cfvA1 ILE 138 HG12 0.01 0.01 -0.05 -0.04 1.49 1.41 3cfvA1 ILE 138 HG13 -0.20 -0.10 -0.14 -0.04 1.21 0.73 3cfvA1 ILE 138 HG23 -0.04 -0.02 -0.21 -0.04 0.93 0.62 3cfvA1 ILE 138 HD13 -0.10 -0.00 -0.06 -0.04 0.88 0.68 3cfvA1 ILE 139 H 0.21 0.83 0.30 -0.55 8.25 9.05 3cfvA1 ILE 139 HA 0.29 0.23 1.04 -0.75 4.18 4.99 3cfvA1 ILE 139 HB 0.27 -0.08 0.01 -0.04 1.89 2.06 3cfvA1 ILE 139 HG12 0.26 0.04 -0.30 -0.04 1.49 1.44 3cfvA1 ILE 139 HG13 0.23 -0.11 -0.66 -0.04 1.21 0.62 3cfvA1 ILE 139 HG23 0.23 0.02 -0.31 -0.04 0.93 0.83 3cfvA1 ILE 139 HD13 0.28 -0.00 -0.18 -0.04 0.88 0.94 3cfvA1 ALA 140 H 0.65 0.48 0.31 -0.55 8.40 9.28 3cfvA1 ALA 140 HA 0.23 0.26 1.01 -0.75 4.34 5.09 3cfvA1 ALA 140 HB3 0.07 -0.02 0.04 -0.04 1.41 1.47 3cfvA1 THR 141 H 0.08 0.51 0.31 -0.55 8.28 8.63 3cfvA1 THR 141 HA 0.09 0.34 0.95 -0.75 4.39 5.03 3cfvA1 THR 141 HB 0.19 0.03 -0.22 -0.04 4.32 4.27 3cfvA1 THR 141 HG23 0.51 -0.02 -0.13 -0.04 1.22 1.54 3cfvA1 LYS 142 H 0.01 0.59 0.33 -0.55 8.42 8.80 3cfvA1 LYS 142 HA -0.03 0.07 0.96 -0.75 4.32 4.57 3cfvA1 LYS 142 HB2 -0.11 -0.11 0.20 -0.04 1.87 1.81 3cfvA1 LYS 142 HB3 -0.14 0.16 0.07 -0.04 1.79 1.84 3cfvA1 LYS 142 HG2 -0.03 -0.11 -0.17 -0.04 1.46 1.10 3cfvA1 LYS 142 HG3 -0.04 0.17 -0.23 -0.04 1.46 1.31 3cfvA1 LYS 142 HD2 -0.06 -0.05 -0.01 -0.04 1.69 1.53 3cfvA1 LYS 142 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 3cfvA1 LYS 142 HE2 -0.07 -0.04 -0.43 -0.04 2.99 2.40 3cfvA1 LYS 142 HE3 -0.13 0.02 -0.10 -0.04 2.99 2.74 3cfvA1 THR 143 H -0.02 0.21 0.20 -0.55 8.28 8.12 3cfvA1 THR 143 HA 0.10 0.35 0.87 -0.75 4.39 4.96 3cfvA1 THR 143 HB -0.00 0.12 0.17 -0.04 4.32 4.57 3cfvA1 THR 143 HG23 0.02 0.00 -0.08 -0.04 1.22 1.12 3cfvA1 PRO 144 HA -0.06 0.10 0.67 -0.51 4.44 4.65 3cfvA1 PRO 144 HB2 -0.01 0.00 0.10 -0.04 2.28 2.33 3cfvA1 PRO 144 HB3 -0.01 0.01 0.15 -0.04 2.02 2.13 3cfvA1 PRO 144 HG2 -0.02 0.03 0.05 -0.04 2.03 2.05 3cfvA1 PRO 144 HG3 0.00 -0.17 0.19 -0.04 2.03 2.01 3cfvA1 PRO 144 HD2 0.02 0.21 0.29 -0.04 3.68 4.16 3cfvA1 PRO 144 HD3 0.04 0.48 0.23 -0.04 3.65 4.36 3cfvA1 SER 145 H -0.03 0.01 -0.42 -0.55 8.46 7.48 3cfvA1 SER 145 HA -0.02 0.17 0.69 -0.75 4.49 4.58 3cfvA1 SER 145 HB2 -0.02 -0.13 0.17 -0.04 3.95 3.92 3cfvA1 SER 145 HB3 -0.03 0.03 0.02 -0.04 3.93 3.92 3cfvA1 SER 146 H -0.01 -0.01 0.06 -0.55 8.46 7.96 3cfvA1 SER 146 HA 0.03 0.27 0.31 -0.75 4.49 4.34 3cfvA1 SER 146 HB2 0.02 -0.01 -0.04 -0.04 3.95 3.87 3cfvA1 SER 146 HB3 0.02 -0.10 0.03 -0.04 3.93 3.85 3cfvA1 ASP 147 H -0.01 -0.05 0.07 -0.55 8.40 7.87 3cfvA1 ASP 147 HA 0.01 0.15 0.47 -0.75 4.63 4.50 3cfvA1 ASP 147 HB2 -0.08 0.01 -0.11 -0.04 2.71 2.49 3cfvA1 ASP 147 HB3 -0.09 -0.00 -0.14 -0.04 2.70 2.42 3cfvA1 VAL 148 H -0.22 0.33 0.26 -0.55 8.24 8.07 3cfvA1 VAL 148 HA -0.10 0.19 1.01 -0.75 4.13 4.48 3cfvA1 VAL 148 HB -0.15 0.10 0.07 -0.04 2.12 2.11 3cfvA1 VAL 148 HG13 -0.01 0.02 -0.03 -0.04 0.97 0.90 3cfvA1 VAL 148 HG23 -0.63 -0.01 -0.15 -0.04 0.95 0.12 3cfvA1 LEU 149 H -0.04 0.58 0.31 -0.55 8.37 8.67 3cfvA1 LEU 149 HA -0.21 0.24 0.87 -0.75 4.35 4.50 3cfvA1 LEU 149 HB2 0.10 0.00 0.02 -0.04 1.64 1.72 3cfvA1 LEU 149 HB3 -0.40 -0.01 0.06 -0.04 1.64 1.25 3cfvA1 LEU 149 HG -0.05 0.03 -0.10 -0.04 1.64 1.48 3cfvA1 LEU 149 HD13 -0.08 0.00 -0.05 -0.04 0.93 0.76 3cfvA1 LEU 149 HD23 -0.15 -0.01 -0.17 -0.04 0.89 0.52 3cfvA1 VAL 150 H -0.28 0.52 0.32 -0.55 8.24 8.24 3cfvA1 VAL 150 HA 0.10 0.27 0.97 -0.75 4.13 4.72 3cfvA1 VAL 150 HB -0.06 -0.04 0.04 -0.04 2.12 2.03 3cfvA1 VAL 150 HG13 0.17 -0.02 -0.30 -0.04 0.97 0.78 3cfvA1 VAL 150 HG23 0.00 -0.00 -0.26 -0.04 0.95 0.65 3cfvA1 PHE 151 H 0.30 0.93 0.29 -0.55 8.34 9.31 3cfvA1 PHE 151 HA 0.14 0.04 1.01 -0.75 4.62 5.06 3cfvA1 PHE 151 HB2 0.09 0.08 0.06 -0.04 3.15 3.33 3cfvA1 PHE 151 HB3 -0.01 0.01 -0.13 -0.04 3.06 2.88 3cfvA1 PHE 151 HD2 -0.09 0.09 -0.16 -0.04 7.28 7.08 3cfvA1 PHE 151 HE2 0.09 0.01 -0.21 -0.04 7.38 7.23 3cfvA1 PHE 151 HZ -0.03 -0.02 -0.10 -0.04 7.32 7.14 3cfvA1 ASP 152 H 0.31 0.23 0.11 -0.55 8.40 8.49 3cfvA1 ASP 152 HA 0.12 0.38 1.02 -0.75 4.63 5.40 3cfvA1 ASP 152 HB2 0.09 0.04 0.03 -0.04 2.71 2.83 3cfvA1 ASP 152 HB3 0.11 0.02 0.19 -0.04 2.70 2.98 3cfvA1 TYR 153 H 0.02 0.57 0.10 -0.55 8.29 8.43 3cfvA1 TYR 153 HA 0.18 0.07 0.10 -0.75 4.56 4.16 3cfvA1 TYR 153 HB2 0.02 0.04 -0.01 -0.04 3.06 3.07 3cfvA1 TYR 153 HB3 0.05 0.01 -0.04 -0.04 2.98 2.95 3cfvA1 TYR 153 HD2 0.02 0.04 -0.37 -0.04 7.15 6.79 3cfvA1 TYR 153 HE2 -0.05 0.06 -0.09 -0.04 6.85 6.73 3cfvA1 THR 154 H -0.19 0.07 -0.44 -0.55 8.28 7.17 3cfvA1 THR 154 HA 0.06 0.16 0.58 -0.75 4.39 4.43 3cfvA1 THR 154 HB -0.20 0.01 0.08 -0.04 4.32 4.17 3cfvA1 THR 154 HG23 -0.74 -0.01 -0.03 -0.04 1.22 0.40 3cfvA1 LYS 155 H 0.15 0.54 -0.26 -0.55 8.42 8.29 3cfvA1 LYS 155 HA -0.03 0.16 0.80 -0.75 4.32 4.49 3cfvA1 LYS 155 HB2 -0.01 0.10 0.14 -0.04 1.87 2.05 3cfvA1 LYS 155 HB3 -0.11 -0.02 0.19 -0.04 1.79 1.80 3cfvA1 LYS 155 HG2 -0.04 0.04 -0.12 -0.04 1.46 1.30 3cfvA1 LYS 155 HG3 -0.02 -0.11 -0.16 -0.04 1.46 1.13 3cfvA1 LYS 155 HD2 0.00 -0.02 0.02 -0.04 1.69 1.64 3cfvA1 LYS 155 HD3 -0.04 0.02 0.02 -0.04 1.68 1.64 3cfvA1 LYS 155 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.89 3cfvA1 LYS 155 HE3 -0.01 -0.03 -0.05 -0.04 2.99 2.85 3cfvA1 HIS 156 H 0.18 0.35 -0.35 -0.55 8.41 8.04 3cfvA1 HIS 156 HA 0.06 0.15 0.80 -0.75 4.63 4.89 3cfvA1 HIS 156 HB2 0.11 0.03 -0.06 -0.04 3.26 3.30 3cfvA1 HIS 156 HB3 0.08 0.03 0.00 -0.04 3.20 3.27 3cfvA1 HIS 156 HD2 0.17 0.17 -0.29 -0.04 6.97 6.97 3cfvA1 HIS 156 HE1 0.28 0.30 0.02 -0.04 7.75 8.30 3cfvA1 PRO 157 HA 0.05 -0.01 0.33 -0.51 4.44 4.31 3cfvA1 PRO 157 HB2 0.05 0.17 -0.01 -0.04 2.28 2.44 3cfvA1 PRO 157 HB3 0.04 -0.03 0.10 -0.04 2.02 2.09 3cfvA1 PRO 157 HG2 0.09 0.03 -0.01 -0.04 2.03 2.11 3cfvA1 PRO 157 HG3 0.07 -0.03 0.10 -0.04 2.03 2.13 3cfvA1 PRO 157 HD2 0.19 0.08 0.20 -0.04 3.68 4.11 3cfvA1 PRO 157 HD3 0.06 0.13 0.16 -0.04 3.65 3.96 3cfvA1 ALA 158 H 0.04 0.05 0.16 -0.55 8.40 8.10 3cfvA1 ALA 158 HA 0.03 0.12 0.44 -0.75 4.34 4.17 3cfvA1 ALA 158 HB3 0.02 -0.02 0.13 -0.04 1.41 1.50 3cfvA1 LYS 159 H 0.02 0.01 -0.13 -0.55 8.42 7.77 3cfvA1 LYS 159 HA -0.00 0.21 0.88 -0.75 4.32 4.65 3cfvA1 LYS 159 HB2 0.00 -0.02 -0.02 -0.04 1.87 1.79 3cfvA1 LYS 159 HB3 0.01 -0.09 0.06 -0.04 1.79 1.73 3cfvA1 LYS 159 HG2 0.01 0.21 -0.22 -0.04 1.46 1.43 3cfvA1 LYS 159 HG3 -0.01 0.00 0.02 -0.04 1.46 1.44 3cfvA1 LYS 159 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 3cfvA1 LYS 159 HD3 0.01 -0.06 -0.04 -0.04 1.68 1.55 3cfvA1 LYS 159 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 3cfvA1 LYS 159 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.89 3cfvA1 PRO 160 HA 0.07 0.05 0.48 -0.51 4.44 4.53 3cfvA1 PRO 160 HB2 0.14 -0.01 -0.13 -0.04 2.28 2.24 3cfvA1 PRO 160 HB3 0.09 0.10 0.05 -0.04 2.02 2.22 3cfvA1 PRO 160 HG2 -0.01 -0.03 -0.06 -0.04 2.03 1.89 3cfvA1 PRO 160 HG3 -0.13 -0.01 -0.11 -0.04 2.03 1.75 3cfvA1 PRO 160 HD2 -0.03 0.01 0.19 -0.04 3.68 3.81 3cfvA1 PRO 160 HD3 -0.03 0.27 0.25 -0.04 3.65 4.10 3cfvA1 ASP 161 H 0.07 0.12 0.18 -0.55 8.40 8.23 3cfvA1 ASP 161 HA 0.04 0.18 0.58 -0.75 4.63 4.68 3cfvA1 ASP 161 HB2 0.05 0.09 0.17 -0.04 2.71 2.97 3cfvA1 ASP 161 HB3 0.05 -0.07 0.18 -0.04 2.70 2.82 3cfvA1 PRO 162 HA 0.08 0.11 0.30 -0.51 4.44 4.41 3cfvA1 PRO 162 HB2 0.03 0.00 -0.02 -0.04 2.28 2.26 3cfvA1 PRO 162 HB3 0.04 0.04 0.10 -0.04 2.02 2.17 3cfvA1 PRO 162 HG2 0.03 0.01 0.08 -0.04 2.03 2.11 3cfvA1 PRO 162 HG3 0.04 0.11 0.09 -0.04 2.03 2.22 3cfvA1 PRO 162 HD2 0.03 0.04 0.20 -0.04 3.68 3.91 3cfvA1 PRO 162 HD3 0.04 0.31 0.32 -0.04 3.65 4.27 3cfvA1 SER 163 H 0.04 0.02 -0.63 -0.55 8.46 7.34 3cfvA1 SER 163 HA 0.02 0.16 0.55 -0.75 4.49 4.46 3cfvA1 SER 163 HB2 0.02 0.03 0.09 -0.04 3.95 4.04 3cfvA1 SER 163 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 3cfvA1 GLY 164 H 0.05 0.55 -0.21 -0.55 8.43 8.27 3cfvA1 GLY 164 HA2 0.02 0.04 0.18 -0.51 4.01 3.74 3cfvA1 GLY 164 HA3 -0.01 0.04 0.12 -0.51 4.01 3.66 3cfvA1 GLU 165 H 0.03 -0.00 -0.27 -0.55 8.60 7.82 3cfvA1 GLU 165 HA 0.01 0.08 0.47 -0.75 4.29 4.10 3cfvA1 GLU 165 HB2 0.04 -0.04 0.05 -0.04 2.09 2.10 3cfvA1 GLU 165 HB3 0.03 0.05 -0.06 -0.04 1.99 1.97 3cfvA1 GLU 165 HG2 0.02 -0.08 -0.19 -0.04 2.34 2.06 3cfvA1 GLU 165 HG3 0.02 -0.02 -0.04 -0.04 2.34 2.26 3cfvA1 CYS 166 H 0.02 0.15 0.14 -0.55 8.50 8.26 3cfvA1 CYS 166 HA 0.11 0.21 0.62 -0.75 4.58 4.76 3cfvA1 CYS 166 HB2 -0.00 0.01 -0.15 -0.04 2.97 2.79 3cfvA1 CYS 166 HB3 -0.00 -0.03 0.15 -0.04 2.97 3.04 3cfvA1 ASN 167 H 0.23 0.22 0.04 -0.55 8.53 8.48 3cfvA1 ASN 167 HA 0.05 0.21 0.91 -0.75 4.76 5.18 3cfvA1 ASN 167 HB2 0.17 -0.00 0.14 -0.04 2.88 3.14 3cfvA1 ASN 167 HB3 0.06 0.03 0.05 -0.04 2.79 2.89 3cfvA1 ASN 167 HD21 0.03 -0.07 -0.16 -0.04 7.03 6.78 3cfvA1 ASN 167 HD22 0.03 0.10 -0.03 -0.04 7.74 7.80 3cfvA1 PRO 168 HA -0.63 0.03 0.43 -0.51 4.44 3.76 3cfvA1 PRO 168 HB2 -0.24 0.02 -0.14 -0.04 2.28 1.88 3cfvA1 PRO 168 HB3 -0.60 -0.00 0.07 -0.04 2.02 1.45 3cfvA1 PRO 168 HG2 -0.13 0.01 -0.03 -0.04 2.03 1.83 3cfvA1 PRO 168 HG3 -0.13 0.01 -0.05 -0.04 2.03 1.82 3cfvA1 PRO 168 HD2 -0.05 0.09 0.08 -0.04 3.68 3.76 3cfvA1 PRO 168 HD3 0.02 0.21 -0.51 -0.04 3.65 3.32 3cfvA1 ASP 169 H -0.21 0.25 0.37 -0.55 8.40 8.26 3cfvA1 ASP 169 HA -0.03 0.10 0.57 -0.75 4.63 4.51 3cfvA1 ASP 169 HB2 0.01 0.04 0.06 -0.04 2.71 2.78 3cfvA1 ASP 169 HB3 0.01 -0.01 0.11 -0.04 2.70 2.77 3cfvA1 LEU 170 H -0.20 0.18 -0.04 -0.55 8.37 7.76 3cfvA1 LEU 170 HA -0.09 0.32 0.63 -0.75 4.35 4.46 3cfvA1 LEU 170 HB2 -0.06 -0.09 -0.17 -0.04 1.64 1.27 3cfvA1 LEU 170 HB3 -0.12 -0.07 -0.15 -0.04 1.64 1.26 3cfvA1 LEU 170 HG -0.05 -0.03 -0.11 -0.04 1.64 1.40 3cfvA1 LEU 170 HD13 -0.02 0.04 0.07 -0.04 0.93 0.98 3cfvA1 LEU 170 HD23 0.02 -0.01 -0.10 -0.04 0.89 0.76 3cfvA1 ARG 171 H -0.11 0.87 0.37 -0.55 8.46 9.03 3cfvA1 ARG 171 HA -0.19 0.19 0.90 -0.75 4.34 4.49 3cfvA1 ARG 171 HB2 -0.08 -0.09 0.10 -0.04 1.90 1.78 3cfvA1 ARG 171 HB3 -0.10 -0.05 -0.02 -0.04 1.80 1.59 3cfvA1 ARG 171 HG2 -0.13 0.05 -0.17 -0.04 1.67 1.38 3cfvA1 ARG 171 HG3 -0.09 0.08 -0.19 -0.04 1.67 1.43 3cfvA1 ARG 171 HD2 -0.06 0.04 -0.07 -0.04 3.22 3.09 3cfvA1 ARG 171 HD3 -0.05 -0.07 -0.06 -0.04 3.22 2.99 3cfvA1 LEU 172 H -0.34 0.70 0.18 -0.55 8.37 8.36 3cfvA1 LEU 172 HA -0.36 0.30 0.95 -0.75 4.35 4.49 3cfvA1 LEU 172 HB2 -1.33 -0.07 0.19 -0.04 1.64 0.39 3cfvA1 LEU 172 HB3 -2.94 0.01 -0.05 -0.04 1.64 -1.38 3cfvA1 LEU 172 HG -0.55 0.07 -0.19 -0.04 1.64 0.93 3cfvA1 LEU 172 HD13 -0.91 -0.02 -0.18 -0.04 0.93 -0.21 3cfvA1 LEU 172 HD23 -0.40 -0.00 -0.24 -0.04 0.89 0.21 3cfvA1 ARG 173 H 0.04 0.32 0.16 -0.55 8.46 8.43 3cfvA1 ARG 173 HA 0.10 0.03 0.59 -0.75 4.34 4.31 3cfvA1 ARG 173 HB2 0.09 -0.00 0.01 -0.04 1.90 1.95 3cfvA1 ARG 173 HB3 0.08 0.01 -0.04 -0.04 1.80 1.81 3cfvA1 ARG 173 HG2 0.02 0.00 -0.03 -0.04 1.67 1.63 3cfvA1 ARG 173 HG3 0.00 0.01 -0.08 -0.04 1.67 1.56 3cfvA1 ARG 173 HD2 0.02 -0.02 -0.06 -0.04 3.22 3.12 3cfvA1 ARG 173 HD3 0.02 0.02 -0.04 -0.04 3.22 3.18 3cfvA1 GLY 174 H 0.15 0.12 0.16 -0.55 8.43 8.32 3cfvA1 GLY 174 HA2 -0.01 0.00 0.32 -0.51 4.01 3.81 3cfvA1 GLY 174 HA3 0.03 0.09 0.47 -0.51 4.01 4.08 3cfvA1 HIS 175 H 0.22 0.10 0.12 -0.55 8.41 8.31 3cfvA1 HIS 175 HA 0.04 0.15 0.79 -0.75 4.63 4.85 3cfvA1 HIS 175 HB2 0.11 0.24 0.08 -0.04 3.26 3.65 3cfvA1 HIS 175 HB3 0.06 0.04 0.09 -0.04 3.20 3.34 3cfvA1 HIS 175 HD2 0.39 0.06 -0.09 -0.04 6.97 7.28 3cfvA1 HIS 175 HE1 -0.00 0.14 -0.20 -0.04 7.75 7.64 3cfvA1 GLN 176 H 0.15 0.01 0.20 -0.55 8.47 8.28 3cfvA1 GLN 176 HA 0.05 0.19 0.91 -0.75 4.36 4.75 3cfvA1 GLN 176 HB2 0.03 -0.03 0.13 -0.04 2.15 2.24 3cfvA1 GLN 176 HB3 0.02 0.02 -0.04 -0.04 2.02 1.98 3cfvA1 GLN 176 HG2 -0.00 0.00 0.01 -0.04 2.40 2.37 3cfvA1 GLN 176 HG3 0.01 0.01 0.07 -0.04 2.39 2.44 3cfvA1 GLN 176 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 3cfvA1 GLN 176 HE22 -0.01 -0.01 -0.02 -0.04 7.69 7.61 3cfvA1 LYS 177 H 0.07 -0.09 0.16 -0.55 8.42 8.01 3cfvA1 LYS 177 HA 0.02 0.27 0.87 -0.75 4.32 4.73 3cfvA1 LYS 177 HB2 0.02 -0.20 0.04 -0.04 1.87 1.69 3cfvA1 LYS 177 HB3 0.01 -0.01 0.20 -0.04 1.79 1.96 3cfvA1 LYS 177 HG2 0.01 0.15 -0.15 -0.04 1.46 1.42 3cfvA1 LYS 177 HG3 0.01 -0.08 -0.20 -0.04 1.46 1.15 3cfvA1 LYS 177 HD2 0.02 0.02 -0.11 -0.04 1.69 1.58 3cfvA1 LYS 177 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 3cfvA1 LYS 177 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 3cfvA1 LYS 177 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 3cfvA1 GLU 178 H -0.01 0.06 0.17 -0.55 8.60 8.27 3cfvA1 GLU 178 HA -0.07 0.36 0.68 -0.75 4.29 4.50 3cfvA1 GLU 178 HB2 -0.10 0.16 0.25 -0.04 2.09 2.36 3cfvA1 GLU 178 HB3 -0.04 0.20 0.08 -0.04 1.99 2.19 3cfvA1 GLU 178 HG2 0.00 -0.12 0.10 -0.04 2.34 2.29 3cfvA1 GLU 178 HG3 -0.01 -0.05 -0.27 -0.04 2.34 1.97 3cfvA1 GLY 179 H -0.15 0.42 0.27 -0.55 8.43 8.42 3cfvA1 GLY 179 HA2 0.03 -0.01 0.50 -0.51 4.01 4.02 3cfvA1 GLY 179 HA3 -0.09 0.29 0.52 -0.51 4.01 4.23 3cfvA1 TYR 180 H 0.14 0.06 0.20 -0.55 8.29 8.13 3cfvA1 TYR 180 HA -0.01 0.17 0.94 -0.75 4.56 4.90 3cfvA1 TYR 180 HB2 0.01 0.03 0.17 -0.04 3.06 3.23 3cfvA1 TYR 180 HB3 0.01 0.05 0.04 -0.04 2.98 3.04 3cfvA1 TYR 180 HD2 -0.01 0.02 -0.09 -0.04 7.15 7.03 3cfvA1 TYR 180 HE2 -0.06 0.01 -0.01 -0.04 6.85 6.74 3cfvA1 GLY 181 H 0.10 0.09 0.27 -0.55 8.43 8.34 3cfvA1 GLY 181 HA2 0.07 0.07 0.56 -0.51 4.01 4.20 3cfvA1 GLY 181 HA3 0.04 -0.14 0.45 -0.51 4.01 3.84 3cfvA1 LEU 182 H 0.04 0.27 0.28 -0.55 8.37 8.42 3cfvA1 LEU 182 HA -0.03 0.23 0.77 -0.75 4.35 4.58 3cfvA1 LEU 182 HB2 0.02 0.15 -0.25 -0.04 1.64 1.51 3cfvA1 LEU 182 HB3 0.02 -0.05 -0.08 -0.04 1.64 1.50 3cfvA1 LEU 182 HG -0.03 0.06 -0.12 -0.04 1.64 1.51 3cfvA1 LEU 182 HD13 0.01 -0.03 -0.32 -0.04 0.93 0.55 3cfvA1 LEU 182 HD23 -0.18 0.03 -0.00 -0.04 0.89 0.69 3cfvA1 SER 183 H -0.08 0.45 0.20 -0.55 8.46 8.48 3cfvA1 SER 183 HA 0.13 0.14 0.83 -0.75 4.49 4.84 3cfvA1 SER 183 HB2 0.08 0.29 -0.14 -0.04 3.95 4.14 3cfvA1 SER 183 HB3 -0.04 -0.14 -0.06 -0.04 3.93 3.66 3cfvA1 TRP 184 H 0.35 0.20 0.16 -0.55 7.97 8.14 3cfvA1 TRP 184 HA 0.20 0.20 0.88 -0.75 4.62 5.15 3cfvA1 TRP 184 HB2 -0.01 0.05 -0.00 -0.04 3.23 3.23 3cfvA1 TRP 184 HB3 -0.01 -0.01 -0.13 -0.04 3.23 3.04 3cfvA1 TRP 184 HD1 -0.03 0.06 -0.14 -0.04 7.22 7.07 3cfvA1 TRP 184 HE1 0.05 0.22 0.03 -0.04 10.20 10.46 3cfvA1 TRP 184 HE3 0.06 0.01 -0.17 -0.04 7.59 7.45 3cfvA1 TRP 184 HZ2 0.04 -0.03 -0.18 -0.04 7.44 7.24 3cfvA1 TRP 184 HZ3 0.07 -0.05 -0.22 -0.04 7.13 6.88 3cfvA1 TRP 184 HH2 0.02 -0.00 -0.16 -0.04 7.19 7.01 3cfvA1 ASN 185 H 0.06 0.58 0.32 -0.55 8.53 8.95 3cfvA1 ASN 185 HA -0.60 0.11 0.76 -0.75 4.76 4.27 3cfvA1 ASN 185 HB2 -1.64 0.09 0.15 -0.04 2.88 1.44 3cfvA1 ASN 185 HB3 -0.51 0.22 0.33 -0.04 2.79 2.79 3cfvA1 ASN 185 HD21 -0.81 0.31 0.16 -0.04 7.03 6.64 3cfvA1 ASN 185 HD22 -2.67 -0.00 0.04 -0.04 7.74 5.07 3cfvA1 SER 186 H -0.10 0.28 0.14 -0.55 8.46 8.23 3cfvA1 SER 186 HA -0.07 0.07 0.33 -0.75 4.49 4.07 3cfvA1 SER 186 HB2 -0.05 0.02 0.14 -0.04 3.95 4.02 3cfvA1 SER 186 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 3cfvA1 ASN 187 H -0.22 -0.11 -0.51 -0.55 8.53 7.14 3cfvA1 ASN 187 HA -0.11 0.25 0.88 -0.75 4.76 5.03 3cfvA1 ASN 187 HB2 -0.16 -0.06 -0.08 -0.04 2.88 2.54 3cfvA1 ASN 187 HB3 -0.11 -0.02 0.00 -0.04 2.79 2.62 3cfvA1 ASN 187 HD21 -0.06 0.22 -0.53 -0.04 7.03 6.62 3cfvA1 ASN 187 HD22 -0.07 -0.08 -0.48 -0.04 7.74 7.07 3cfvA1 LEU 188 H -0.32 -0.00 -0.15 -0.55 8.37 7.36 3cfvA1 LEU 188 HA -0.26 0.18 0.90 -0.75 4.35 4.41 3cfvA1 LEU 188 HB2 -0.41 -0.04 0.01 -0.04 1.64 1.16 3cfvA1 LEU 188 HB3 -0.64 -0.02 0.16 -0.04 1.64 1.10 3cfvA1 LEU 188 HG -1.00 0.04 -0.07 -0.04 1.64 0.57 3cfvA1 LEU 188 HD13 -0.20 0.00 0.02 -0.04 0.93 0.70 3cfvA1 LEU 188 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 3cfvA1 SER 189 H -0.15 0.18 0.01 -0.55 8.46 7.95 3cfvA1 SER 189 HA -0.06 0.04 0.31 -0.75 4.49 4.02 3cfvA1 SER 189 HB2 -0.08 0.05 0.05 -0.04 3.95 3.93 3cfvA1 SER 189 HB3 -0.06 0.01 0.10 -0.04 3.93 3.94 3cfvA1 GLY 190 H 0.13 0.15 0.19 -0.55 8.43 8.36 3cfvA1 GLY 190 HA2 0.39 0.01 0.26 -0.51 4.01 4.16 3cfvA1 GLY 190 HA3 0.24 0.11 0.45 -0.51 4.01 4.30 3cfvA1 HIS 191 H 0.30 0.35 -0.00 -0.55 8.41 8.51 3cfvA1 HIS 191 HA 0.19 0.35 1.01 -0.75 4.63 5.42 3cfvA1 HIS 191 HB2 -0.19 0.08 0.20 -0.04 3.26 3.31 3cfvA1 HIS 191 HB3 0.07 -0.00 0.02 -0.04 3.20 3.23 3cfvA1 HIS 191 HD2 0.08 -0.06 -0.49 -0.04 6.97 6.46 3cfvA1 HIS 191 HE1 0.04 -0.02 -0.07 -0.04 7.75 7.66 3cfvA1 LEU 192 H 0.23 0.48 0.37 -0.55 8.37 8.91 3cfvA1 LEU 192 HA 0.12 0.29 1.09 -0.75 4.35 5.10 3cfvA1 LEU 192 HB2 -0.84 -0.04 -0.25 -0.04 1.64 0.47 3cfvA1 LEU 192 HB3 -0.04 -0.07 0.01 -0.04 1.64 1.49 3cfvA1 LEU 192 HG -0.19 0.16 -0.23 -0.04 1.64 1.34 3cfvA1 LEU 192 HD13 -1.56 0.02 -0.25 -0.04 0.93 -0.90 3cfvA1 LEU 192 HD23 -0.51 -0.02 -0.17 -0.04 0.89 0.15 3cfvA1 LEU 193 H 0.06 0.63 0.35 -0.55 8.37 8.85 3cfvA1 LEU 193 HA -0.16 0.38 1.06 -0.75 4.35 4.87 3cfvA1 LEU 193 HB2 -0.46 -0.03 -0.01 -0.04 1.64 1.10 3cfvA1 LEU 193 HB3 -0.54 -0.04 -0.08 -0.04 1.64 0.94 3cfvA1 LEU 193 HG -0.79 -0.03 -0.27 -0.04 1.64 0.51 3cfvA1 LEU 193 HD13 -2.31 -0.02 -0.23 -0.04 0.93 -1.66 3cfvA1 LEU 193 HD23 -1.25 0.03 -0.13 -0.04 0.89 -0.50 3cfvA1 SER 194 H -0.09 0.38 0.17 -0.55 8.46 8.37 3cfvA1 SER 194 HA 0.03 0.21 0.53 -0.75 4.49 4.51 3cfvA1 SER 194 HB2 0.26 0.06 -0.15 -0.04 3.95 4.08 3cfvA1 SER 194 HB3 0.70 -0.12 -0.10 -0.04 3.93 4.37 3cfvA1 ALA 195 H 0.01 0.30 0.10 -0.55 8.40 8.25 3cfvA1 ALA 195 HA 0.04 0.20 0.92 -0.75 4.34 4.75 3cfvA1 ALA 195 HB3 0.01 0.02 -0.13 -0.04 1.41 1.27 3cfvA1 SER 196 H 0.03 0.30 0.32 -0.55 8.46 8.56 3cfvA1 SER 196 HA -0.10 0.20 0.80 -0.75 4.49 4.63 3cfvA1 SER 196 HB2 -0.84 0.17 -0.26 -0.04 3.95 2.98 3cfvA1 SER 196 HB3 0.02 -0.05 -0.02 -0.04 3.93 3.84 3cfvA1 ASP 197 H 0.01 0.74 0.24 -0.55 8.40 8.84 3cfvA1 ASP 197 HA 0.10 0.04 0.67 -0.75 4.63 4.69 3cfvA1 ASP 197 HB2 0.04 -0.01 0.16 -0.04 2.71 2.86 3cfvA1 ASP 197 HB3 0.07 -0.03 0.17 -0.04 2.70 2.88 3cfvA1 ASP 198 H 0.08 0.07 -0.28 -0.55 8.40 7.73 3cfvA1 ASP 198 HA -0.06 0.22 0.59 -0.75 4.63 4.63 3cfvA1 ASP 198 HB2 0.01 0.11 0.19 -0.04 2.71 2.98 3cfvA1 ASP 198 HB3 0.04 -0.07 0.11 -0.04 2.70 2.74 3cfvA1 HIS 199 H 0.28 0.13 -0.58 -0.55 8.41 7.70 3cfvA1 HIS 199 HA 0.06 0.14 0.26 -0.75 4.63 4.34 3cfvA1 HIS 199 HB2 0.06 0.31 0.11 -0.04 3.26 3.71 3cfvA1 HIS 199 HB3 0.09 0.10 -0.07 -0.04 3.20 3.29 3cfvA1 HIS 199 HD2 0.05 0.04 -0.12 -0.04 6.97 6.89 3cfvA1 HIS 199 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.66 3cfvA1 THR 200 H 0.17 -0.12 -0.48 -0.55 8.28 7.30 3cfvA1 THR 200 HA 0.11 0.39 0.92 -0.75 4.39 5.06 3cfvA1 THR 200 HB -0.02 -0.01 -0.06 -0.04 4.32 4.19 3cfvA1 THR 200 HG23 0.04 0.08 -0.16 -0.04 1.22 1.15 3cfvA1 VAL 201 H -0.00 0.51 0.30 -0.55 8.24 8.50 3cfvA1 VAL 201 HA 0.06 0.36 1.01 -0.75 4.13 4.80 3cfvA1 VAL 201 HB -0.20 -0.08 0.15 -0.04 2.12 1.95 3cfvA1 VAL 201 HG13 -0.33 0.01 -0.21 -0.04 0.97 0.40 3cfvA1 VAL 201 HG23 0.01 -0.01 -0.19 -0.04 0.95 0.72 3cfvA1 CYS 202 H -0.06 0.46 0.21 -0.55 8.50 8.56 3cfvA1 CYS 202 HA -0.47 0.21 0.97 -0.75 4.58 4.53 3cfvA1 CYS 202 HB2 -0.76 0.03 -0.02 -0.04 2.97 2.18 3cfvA1 CYS 202 HB3 -1.74 -0.00 -0.04 -0.04 2.97 1.14 3cfvA1 LEU 203 H -0.75 0.25 0.31 -0.55 8.37 7.63 3cfvA1 LEU 203 HA -0.28 0.40 1.03 -0.75 4.35 4.75 3cfvA1 LEU 203 HB2 -0.12 0.02 -0.09 -0.04 1.64 1.41 3cfvA1 LEU 203 HB3 -0.11 0.03 0.15 -0.04 1.64 1.66 3cfvA1 LEU 203 HG -0.05 -0.10 -0.33 -0.04 1.64 1.12 3cfvA1 LEU 203 HD13 0.23 0.02 -0.05 -0.04 0.93 1.09 3cfvA1 LEU 203 HD23 0.19 -0.01 -0.13 -0.04 0.89 0.91 3cfvA1 TRP 204 H 0.17 0.59 0.35 -0.55 7.97 8.54 3cfvA1 TRP 204 HA -0.07 0.08 1.01 -0.75 4.62 4.88 3cfvA1 TRP 204 HB2 -0.08 0.01 0.00 -0.04 3.23 3.12 3cfvA1 TRP 204 HB3 -0.04 0.02 -0.11 -0.04 3.23 3.05 3cfvA1 TRP 204 HD1 -0.05 0.13 -0.53 -0.04 7.22 6.73 3cfvA1 TRP 204 HE1 -0.07 0.40 -0.19 -0.04 10.20 10.30 3cfvA1 TRP 204 HE3 -0.12 0.08 -0.27 -0.04 7.59 7.25 3cfvA1 TRP 204 HZ2 -0.08 -0.06 -0.47 -0.04 7.44 6.79 3cfvA1 TRP 204 HZ3 -0.03 0.04 -0.33 -0.04 7.13 6.76 3cfvA1 TRP 204 HH2 0.17 0.02 -0.16 -0.04 7.19 7.18 3cfvA1 ASP 205 H 0.10 0.24 0.05 -0.55 8.40 8.25 3cfvA1 ASP 205 HA -0.03 0.31 0.79 -0.75 4.63 4.95 3cfvA1 ASP 205 HB2 -0.39 0.03 -0.02 -0.04 2.71 2.28 3cfvA1 ASP 205 HB3 -0.04 0.00 0.15 -0.04 2.70 2.77 3cfvA1 ILE 206 H 0.19 0.60 0.05 -0.55 8.25 8.54 3cfvA1 ILE 206 HA 0.09 0.04 0.17 -0.75 4.18 3.73 3cfvA1 ILE 206 HB 0.10 0.03 0.08 -0.04 1.89 2.06 3cfvA1 ILE 206 HG12 0.33 0.18 0.09 -0.04 1.49 2.05 3cfvA1 ILE 206 HG13 0.16 0.03 -0.25 -0.04 1.21 1.10 3cfvA1 ILE 206 HG23 0.12 0.01 -0.09 -0.04 0.93 0.93 3cfvA1 ILE 206 HD13 0.31 -0.02 -0.09 -0.04 0.88 1.04 3cfvA1 ASN 207 H 0.11 0.03 -1.11 -0.55 8.53 7.01 3cfvA1 ASN 207 HA 0.06 0.20 0.81 -0.75 4.76 5.07 3cfvA1 ASN 207 HB2 0.11 -0.02 0.03 -0.04 2.88 2.96 3cfvA1 ASN 207 HB3 0.06 -0.00 0.17 -0.04 2.79 2.98 3cfvA1 ASN 207 HD21 0.06 -0.02 -0.13 -0.04 7.03 6.90 3cfvA1 ASN 207 HD22 0.10 -0.01 -0.02 -0.04 7.74 7.77 3cfvA1 ALA 208 H 0.05 0.12 -0.49 -0.55 8.40 7.54 3cfvA1 ALA 208 HA 0.03 0.15 0.69 -0.75 4.34 4.45 3cfvA1 ALA 208 HB3 0.04 0.00 0.09 -0.04 1.41 1.50 3cfvA1 GLY 209 H 0.03 0.02 0.16 -0.55 8.43 8.10 3cfvA1 GLY 209 HA2 0.03 -0.09 0.41 -0.51 4.01 3.85 3cfvA1 GLY 209 HA3 0.02 0.16 0.53 -0.51 4.01 4.22 3cfvA1 PRO 210 HA 0.01 0.13 0.57 -0.51 4.44 4.64 3cfvA1 PRO 210 HB2 0.00 -0.41 0.29 -0.04 2.28 2.12 3cfvA1 PRO 210 HB3 0.00 0.06 0.21 -0.04 2.02 2.25 3cfvA1 PRO 210 HG2 0.00 -0.09 0.21 -0.04 2.03 2.11 3cfvA1 PRO 210 HG3 0.01 0.04 0.14 -0.04 2.03 2.18 3cfvA1 PRO 210 HD2 0.01 0.28 0.24 -0.04 3.68 4.16 3cfvA1 PRO 210 HD3 0.01 0.20 0.34 -0.04 3.65 4.16 3cfvA1 LYS 211 H 0.00 0.03 0.19 -0.55 8.42 8.09 3cfvA1 LYS 211 HA 0.00 0.34 0.91 -0.75 4.32 4.82 3cfvA1 LYS 211 HB2 0.00 -0.07 0.08 -0.04 1.87 1.84 3cfvA1 LYS 211 HB3 0.00 0.01 0.11 -0.04 1.79 1.88 3cfvA1 LYS 211 HG2 0.01 0.12 -0.16 -0.04 1.46 1.38 3cfvA1 LYS 211 HG3 0.00 -0.04 -0.02 -0.04 1.46 1.36 3cfvA1 LYS 211 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3cfvA1 LYS 211 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 3cfvA1 LYS 211 HE2 0.00 -0.04 0.04 -0.04 2.99 2.96 3cfvA1 LYS 211 HE3 0.00 -0.00 0.16 -0.04 2.99 3.11 3cfvA1 GLU 212 H -0.00 -0.19 0.14 -0.55 8.60 7.99 3cfvA1 GLU 212 HA -0.00 0.20 0.41 -0.75 4.29 4.14 3cfvA1 GLU 212 HB2 -0.00 0.05 -0.29 -0.04 2.09 1.81 3cfvA1 GLU 212 HB3 -0.00 -0.06 0.00 -0.04 1.99 1.89 3cfvA1 GLU 212 HG2 -0.01 -0.03 0.15 -0.04 2.34 2.41 3cfvA1 GLU 212 HG3 -0.01 0.08 0.15 -0.04 2.34 2.52 3cfvA1 GLY 213 H -0.00 -0.02 0.11 -0.55 8.43 7.97 3cfvA1 GLY 213 HA2 -0.01 0.13 0.82 -0.51 4.01 4.43 3cfvA1 GLY 213 HA3 -0.01 0.01 0.40 -0.51 4.01 3.91 3cfvA1 LYS 214 H -0.02 0.13 0.18 -0.55 8.42 8.16 3cfvA1 LYS 214 HA -0.03 0.28 0.53 -0.75 4.32 4.34 3cfvA1 LYS 214 HB2 -0.03 -0.08 0.05 -0.04 1.87 1.77 3cfvA1 LYS 214 HB3 -0.05 0.04 -0.00 -0.04 1.79 1.73 3cfvA1 LYS 214 HG2 -0.02 -0.05 0.02 -0.04 1.46 1.37 3cfvA1 LYS 214 HG3 -0.03 0.01 0.00 -0.04 1.46 1.40 3cfvA1 LYS 214 HD2 -0.04 0.16 -0.02 -0.04 1.69 1.75 3cfvA1 LYS 214 HD3 -0.02 0.01 -0.09 -0.04 1.68 1.53 3cfvA1 LYS 214 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 3cfvA1 LYS 214 HE3 -0.02 -0.05 -0.03 -0.04 2.99 2.85 3cfvA1 ILE 215 H -0.02 -0.02 -0.34 -0.55 8.25 7.32 3cfvA1 ILE 215 HA -0.05 0.30 1.03 -0.75 4.18 4.71 3cfvA1 ILE 215 HB -0.01 -0.05 0.05 -0.04 1.89 1.84 3cfvA1 ILE 215 HG12 -0.03 0.07 -0.09 -0.04 1.49 1.39 3cfvA1 ILE 215 HG13 -0.03 -0.13 -0.14 -0.04 1.21 0.87 3cfvA1 ILE 215 HG23 -0.00 0.00 -0.08 -0.04 0.93 0.81 3cfvA1 ILE 215 HD13 -0.01 0.00 -0.02 -0.04 0.88 0.80 3cfvA1 VAL 216 H -0.03 0.61 0.36 -0.55 8.24 8.63 3cfvA1 VAL 216 HA 0.04 0.05 0.71 -0.75 4.13 4.18 3cfvA1 VAL 216 HB 0.04 0.08 -0.02 -0.04 2.12 2.17 3cfvA1 VAL 216 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.66 3cfvA1 VAL 216 HG23 0.18 -0.02 -0.22 -0.04 0.95 0.85 3cfvA1 ASP 217 H 0.09 0.11 0.14 -0.55 8.40 8.19 3cfvA1 ASP 217 HA 0.22 0.18 0.66 -0.75 4.63 4.93 3cfvA1 ASP 217 HB2 0.04 0.02 0.05 -0.04 2.71 2.77 3cfvA1 ASP 217 HB3 0.03 0.05 0.06 -0.04 2.70 2.79 3cfvA1 ALA 218 H 0.05 0.20 0.22 -0.55 8.40 8.32 3cfvA1 ALA 218 HA -0.89 0.07 0.45 -0.75 4.34 3.21 3cfvA1 ALA 218 HB3 -0.62 -0.03 0.09 -0.04 1.41 0.81 3cfvA1 LYS 219 H -0.35 0.73 0.50 -0.55 8.42 8.74 3cfvA1 LYS 219 HA -0.11 0.10 0.63 -0.75 4.32 4.19 3cfvA1 LYS 219 HB2 -0.09 -0.11 0.10 -0.04 1.87 1.74 3cfvA1 LYS 219 HB3 -0.11 0.01 -0.07 -0.04 1.79 1.58 3cfvA1 LYS 219 HG2 -0.05 0.01 0.03 -0.04 1.46 1.41 3cfvA1 LYS 219 HG3 -0.04 0.00 0.08 -0.04 1.46 1.46 3cfvA1 LYS 219 HD2 -0.02 -0.00 -0.02 -0.04 1.69 1.61 3cfvA1 LYS 219 HD3 -0.08 -0.05 -0.04 -0.04 1.68 1.47 3cfvA1 LYS 219 HE2 -0.06 -0.01 -0.09 -0.04 2.99 2.79 3cfvA1 LYS 219 HE3 -0.04 0.01 -0.15 -0.04 2.99 2.77 3cfvA1 ALA 220 H -0.36 0.18 0.01 -0.55 8.40 7.68 3cfvA1 ALA 220 HA -0.31 0.07 0.47 -0.75 4.34 3.81 3cfvA1 ALA 220 HB3 -0.34 0.04 -0.10 -0.04 1.41 0.98 3cfvA1 ILE 221 H -0.39 0.21 0.12 -0.55 8.25 7.64 3cfvA1 ILE 221 HA -0.33 0.26 1.06 -0.75 4.18 4.41 3cfvA1 ILE 221 HB -0.22 -0.01 0.09 -0.04 1.89 1.71 3cfvA1 ILE 221 HG12 -0.39 -0.02 -0.10 -0.04 1.49 0.94 3cfvA1 ILE 221 HG13 -0.29 -0.06 -0.15 -0.04 1.21 0.67 3cfvA1 ILE 221 HG23 -0.17 0.00 -0.19 -0.04 0.93 0.53 3cfvA1 ILE 221 HD13 -0.18 0.01 0.01 -0.04 0.88 0.68 3cfvA1 PHE 222 H -0.02 0.74 0.33 -0.55 8.34 8.83 3cfvA1 PHE 222 HA -0.22 0.32 0.93 -0.75 4.62 4.90 3cfvA1 PHE 222 HB2 -0.65 -0.04 0.15 -0.04 3.15 2.58 3cfvA1 PHE 222 HB3 -1.37 -0.08 -0.04 -0.04 3.06 1.53 3cfvA1 PHE 222 HD2 -0.38 0.17 -0.05 -0.04 7.28 6.98 3cfvA1 PHE 222 HE2 -0.06 0.07 -0.14 -0.04 7.38 7.20 3cfvA1 PHE 222 HZ 0.07 0.01 -0.14 -0.04 7.32 7.22 3cfvA1 THR 223 H 0.08 0.57 0.30 -0.55 8.28 8.68 3cfvA1 THR 223 HA 0.10 0.25 0.93 -0.75 4.39 4.92 3cfvA1 THR 223 HB 0.07 0.04 0.19 -0.04 4.32 4.58 3cfvA1 THR 223 HG23 -0.01 -0.01 -0.21 -0.04 1.22 0.96 3cfvA1 GLY 224 H 0.40 0.03 -0.15 -0.55 8.43 8.17 3cfvA1 GLY 224 HA2 0.20 0.25 0.35 -0.51 4.01 4.30 3cfvA1 GLY 224 HA3 0.48 -0.05 0.15 -0.51 4.01 4.07 3cfvA1 HIS 225 H 0.24 0.09 -0.43 -0.55 8.41 7.77 3cfvA1 HIS 225 HA 0.09 0.05 0.68 -0.75 4.63 4.70 3cfvA1 HIS 225 HB2 0.11 0.28 0.05 -0.04 3.26 3.66 3cfvA1 HIS 225 HB3 0.02 -0.10 -0.01 -0.04 3.20 3.07 3cfvA1 HIS 225 HD2 0.16 0.06 -0.16 -0.04 6.97 6.99 3cfvA1 HIS 225 HE1 0.08 0.17 -0.19 -0.04 7.75 7.77 3cfvA1 SER 226 H 0.11 -0.03 0.18 -0.55 8.46 8.18 3cfvA1 SER 226 HA 0.10 0.28 0.82 -0.75 4.49 4.93 3cfvA1 SER 226 HB2 0.04 0.01 0.10 -0.04 3.95 4.06 3cfvA1 SER 226 HB3 0.05 0.07 0.03 -0.04 3.93 4.04 3cfvA1 ALA 227 H -0.10 -0.09 0.03 -0.55 8.40 7.70 3cfvA1 ALA 227 HA -0.73 0.31 0.86 -0.75 4.34 4.02 3cfvA1 ALA 227 HB3 -0.11 -0.06 -0.00 -0.04 1.41 1.19 3cfvA1 VAL 228 H -0.14 0.15 0.16 -0.55 8.24 7.86 3cfvA1 VAL 228 HA 0.07 0.08 0.54 -0.75 4.13 4.07 3cfvA1 VAL 228 HB 0.01 -0.09 0.22 -0.04 2.12 2.22 3cfvA1 VAL 228 HG13 0.05 0.02 -0.19 -0.04 0.97 0.80 3cfvA1 VAL 228 HG23 0.13 0.05 0.17 -0.04 0.95 1.26 3cfvA1 VAL 229 H 0.01 0.23 0.30 -0.55 8.24 8.23 3cfvA1 VAL 229 HA -0.23 -0.09 0.82 -0.75 4.13 3.88 3cfvA1 VAL 229 HB -0.25 -0.02 -0.05 -0.04 2.12 1.76 3cfvA1 VAL 229 HG13 0.05 -0.06 0.02 -0.04 0.97 0.94 3cfvA1 VAL 229 HG23 -0.06 -0.00 -0.19 -0.04 0.95 0.66 3cfvA1 GLU 230 H -0.09 0.31 0.53 -0.55 8.60 8.81 3cfvA1 GLU 230 HA 0.03 0.01 0.42 -0.75 4.29 4.00 3cfvA1 GLU 230 HB2 -0.04 0.05 0.14 -0.04 2.09 2.20 3cfvA1 GLU 230 HB3 -0.00 0.13 0.12 -0.04 1.99 2.20 3cfvA1 GLU 230 HG2 -0.04 -0.07 0.03 -0.04 2.34 2.22 3cfvA1 GLU 230 HG3 -0.06 0.11 -0.05 -0.04 2.34 2.30 3cfvA1 ASP 231 H -0.01 0.32 0.19 -0.55 8.40 8.35 3cfvA1 ASP 231 HA 0.04 0.09 1.02 -0.75 4.63 5.03 3cfvA1 ASP 231 HB2 0.02 0.32 -0.07 -0.04 2.71 2.94 3cfvA1 ASP 231 HB3 0.03 -0.15 -0.07 -0.04 2.70 2.47 3cfvA1 VAL 232 H 0.04 0.26 0.23 -0.55 8.24 8.22 3cfvA1 VAL 232 HA 0.07 0.26 0.88 -0.75 4.13 4.59 3cfvA1 VAL 232 HB -0.04 -0.02 -0.29 -0.04 2.12 1.73 3cfvA1 VAL 232 HG13 -0.09 -0.04 -0.41 -0.04 0.97 0.38 3cfvA1 VAL 232 HG23 -0.24 0.01 -0.17 -0.04 0.95 0.51 3cfvA1 ALA 233 H 0.14 0.56 0.20 -0.55 8.40 8.75 3cfvA1 ALA 233 HA 0.12 0.09 0.76 -0.75 4.34 4.56 3cfvA1 ALA 233 HB3 0.34 0.03 -0.07 -0.04 1.41 1.67 3cfvA1 TRP 234 H 0.27 0.15 0.08 -0.55 7.97 7.92 3cfvA1 TRP 234 HA 0.13 0.06 0.67 -0.75 4.62 4.73 3cfvA1 TRP 234 HB2 0.05 0.03 0.05 -0.04 3.23 3.32 3cfvA1 TRP 234 HB3 0.03 0.17 0.06 -0.04 3.23 3.45 3cfvA1 TRP 234 HD1 0.04 0.00 -0.70 -0.04 7.22 6.52 3cfvA1 TRP 234 HE1 -0.04 0.05 -0.14 -0.04 10.20 10.03 3cfvA1 TRP 234 HE3 0.13 0.24 -0.08 -0.04 7.59 7.84 3cfvA1 TRP 234 HZ2 -0.03 -0.04 -0.25 -0.04 7.44 7.09 3cfvA1 TRP 234 HZ3 0.20 0.00 -0.20 -0.04 7.13 7.08 3cfvA1 TRP 234 HH2 0.09 -0.04 -0.10 -0.04 7.19 7.10 3cfvA1 HIS 235 H 0.27 0.68 0.25 -0.55 8.41 9.06 3cfvA1 HIS 235 HA -1.00 0.05 0.59 -0.75 4.63 3.51 3cfvA1 HIS 235 HB2 -0.21 -0.02 0.02 -0.04 3.26 3.01 3cfvA1 HIS 235 HB3 -0.03 0.25 0.14 -0.04 3.20 3.52 3cfvA1 HIS 235 HD2 -0.12 0.02 -0.01 -0.04 6.97 6.81 3cfvA1 HIS 235 HE1 -0.21 0.01 0.09 -0.04 7.75 7.59 3cfvA1 LEU 236 H -0.62 0.15 0.09 -0.55 8.37 7.44 3cfvA1 LEU 236 HA -0.05 0.16 0.54 -0.75 4.35 4.25 3cfvA1 LEU 236 HB2 -0.21 0.04 -0.02 -0.04 1.64 1.41 3cfvA1 LEU 236 HB3 -0.12 0.05 0.07 -0.04 1.64 1.60 3cfvA1 LEU 236 HG -0.01 -0.01 -0.11 -0.04 1.64 1.48 3cfvA1 LEU 236 HD13 -0.01 0.01 -0.16 -0.04 0.93 0.74 3cfvA1 LEU 236 HD23 0.02 0.00 -0.00 -0.04 0.89 0.87 3cfvA1 LEU 237 H 0.38 -0.11 -0.21 -0.55 8.37 7.87 3cfvA1 LEU 237 HA -0.10 0.30 0.91 -0.75 4.35 4.71 3cfvA1 LEU 237 HB2 -0.02 -0.08 0.02 -0.04 1.64 1.52 3cfvA1 LEU 237 HB3 -0.32 -0.01 -0.06 -0.04 1.64 1.21 3cfvA1 LEU 237 HG -0.15 0.04 -0.47 -0.04 1.64 1.03 3cfvA1 LEU 237 HD13 -0.16 0.00 -0.21 -0.04 0.93 0.52 3cfvA1 LEU 237 HD23 -0.13 0.03 -0.00 -0.04 0.89 0.74 3cfvA1 HIS 238 H 0.11 0.03 0.05 -0.55 8.41 8.07 3cfvA1 HIS 238 HA -0.06 0.18 0.86 -0.75 4.63 4.85 3cfvA1 HIS 238 HB2 -0.45 -0.01 0.20 -0.04 3.26 2.96 3cfvA1 HIS 238 HB3 -0.14 -0.06 0.08 -0.04 3.20 3.04 3cfvA1 HIS 238 HD2 -0.62 0.06 0.06 -0.04 6.97 6.43 3cfvA1 HIS 238 HE1 -0.06 0.03 -0.03 -0.04 7.75 7.65 3cfvA1 GLU 239 H 0.04 0.22 0.11 -0.55 8.60 8.42 3cfvA1 GLU 239 HA -0.05 0.14 0.14 -0.75 4.29 3.76 3cfvA1 GLU 239 HB2 -0.15 0.01 -0.01 -0.04 2.09 1.90 3cfvA1 GLU 239 HB3 -0.10 0.05 -0.03 -0.04 1.99 1.88 3cfvA1 GLU 239 HG2 0.01 -0.08 0.10 -0.04 2.34 2.32 3cfvA1 GLU 239 HG3 -0.01 -0.00 -0.11 -0.04 2.34 2.18 3cfvA1 SER 240 H 0.11 -0.02 -0.36 -0.55 8.46 7.65 3cfvA1 SER 240 HA 0.30 0.21 0.68 -0.75 4.49 4.93 3cfvA1 SER 240 HB2 0.08 0.03 0.03 -0.04 3.95 4.05 3cfvA1 SER 240 HB3 0.15 -0.22 0.13 -0.04 3.93 3.94 3cfvA1 LEU 241 H 0.17 0.16 -0.09 -0.55 8.37 8.06 3cfvA1 LEU 241 HA 0.08 0.34 0.72 -0.75 4.35 4.73 3cfvA1 LEU 241 HB2 -0.04 -0.02 0.18 -0.04 1.64 1.71 3cfvA1 LEU 241 HB3 0.00 0.03 0.04 -0.04 1.64 1.67 3cfvA1 LEU 241 HG -0.08 -0.15 0.01 -0.04 1.64 1.38 3cfvA1 LEU 241 HD13 -0.26 -0.01 0.03 -0.04 0.93 0.65 3cfvA1 LEU 241 HD23 -0.10 0.06 -0.00 -0.04 0.89 0.81 3cfvA1 PHE 242 H -0.12 0.45 0.32 -0.55 8.34 8.44 3cfvA1 PHE 242 HA -0.01 0.08 0.46 -0.75 4.62 4.39 3cfvA1 PHE 242 HB2 -0.49 0.07 -0.15 -0.04 3.15 2.54 3cfvA1 PHE 242 HB3 -0.57 0.09 -0.17 -0.04 3.06 2.37 3cfvA1 PHE 242 HD2 -0.37 0.10 -0.41 -0.04 7.28 6.56 3cfvA1 PHE 242 HE2 -0.83 0.00 -0.23 -0.04 7.38 6.28 3cfvA1 PHE 242 HZ -2.52 0.02 -0.17 -0.04 7.32 4.61 3cfvA1 GLY 243 H 0.47 0.67 0.26 -0.55 8.43 9.28 3cfvA1 GLY 243 HA2 0.21 0.14 0.98 -0.51 4.01 4.83 3cfvA1 GLY 243 HA3 0.33 0.03 0.29 -0.51 4.01 4.15 3cfvA1 SER 244 H 0.30 0.26 0.25 -0.55 8.46 8.72 3cfvA1 SER 244 HA 0.18 0.27 0.99 -0.75 4.49 5.18 3cfvA1 SER 244 HB2 0.32 0.01 0.01 -0.04 3.95 4.25 3cfvA1 SER 244 HB3 0.25 -0.00 -0.12 -0.04 3.93 4.01 3cfvA1 VAL 245 H 0.05 0.48 0.26 -0.55 8.24 8.48 3cfvA1 VAL 245 HA 0.06 0.26 0.96 -0.75 4.13 4.66 3cfvA1 VAL 245 HB 0.03 0.01 -0.20 -0.04 2.12 1.92 3cfvA1 VAL 245 HG13 -0.02 -0.07 -0.41 -0.04 0.97 0.44 3cfvA1 VAL 245 HG23 0.04 0.03 -0.21 -0.04 0.95 0.77 3cfvA1 ALA 246 H -0.06 0.34 0.29 -0.55 8.40 8.42 3cfvA1 ALA 246 HA -0.17 0.06 1.21 -0.75 4.34 4.69 3cfvA1 ALA 246 HB3 -0.51 -0.00 -0.14 -0.04 1.41 0.71 3cfvA1 ASP 247 H -0.10 0.58 0.17 -0.55 8.40 8.51 3cfvA1 ASP 247 HA -0.04 0.02 0.62 -0.75 4.63 4.47 3cfvA1 ASP 247 HB2 -0.06 -0.10 0.21 -0.04 2.71 2.72 3cfvA1 ASP 247 HB3 -0.03 0.03 0.16 -0.04 2.70 2.82 3cfvA1 ASP 248 H -0.03 0.03 -0.31 -0.55 8.40 7.55 3cfvA1 ASP 248 HA 0.00 0.20 0.53 -0.75 4.63 4.61 3cfvA1 ASP 248 HB2 0.04 0.12 0.13 -0.04 2.71 2.96 3cfvA1 ASP 248 HB3 0.01 -0.04 0.07 -0.04 2.70 2.70 3cfvA1 GLN 249 H 0.01 0.15 -0.51 -0.55 8.47 7.57 3cfvA1 GLN 249 HA 0.05 0.03 0.22 -0.75 4.36 3.91 3cfvA1 GLN 249 HB2 0.03 0.22 0.18 -0.04 2.15 2.54 3cfvA1 GLN 249 HB3 0.06 0.20 0.11 -0.04 2.02 2.35 3cfvA1 GLN 249 HG2 0.03 -0.10 -0.80 -0.04 2.40 1.49 3cfvA1 GLN 249 HG3 0.02 -0.02 -0.66 -0.04 2.39 1.68 3cfvA1 GLN 249 HE21 0.02 0.06 -0.07 -0.04 6.97 6.94 3cfvA1 GLN 249 HE22 0.01 -0.09 -0.15 -0.04 7.69 7.43 3cfvA1 LYS 250 H 0.06 -0.06 -0.23 -0.55 8.42 7.65 3cfvA1 LYS 250 HA -0.01 0.31 1.15 -0.75 4.32 5.02 3cfvA1 LYS 250 HB2 0.10 -0.14 -0.03 -0.04 1.87 1.76 3cfvA1 LYS 250 HB3 0.01 0.03 -0.07 -0.04 1.79 1.72 3cfvA1 LYS 250 HG2 -0.02 -0.00 -0.15 -0.04 1.46 1.25 3cfvA1 LYS 250 HG3 -0.03 0.05 -0.26 -0.04 1.46 1.19 3cfvA1 LYS 250 HD2 0.03 -0.02 -0.45 -0.04 1.69 1.20 3cfvA1 LYS 250 HD3 0.03 -0.08 -0.11 -0.04 1.68 1.48 3cfvA1 LYS 250 HE2 -0.00 -0.04 -0.08 -0.04 2.99 2.83 3cfvA1 LYS 250 HE3 0.01 0.08 -0.01 -0.04 2.99 3.02 3cfvA1 LEU 251 H -0.13 0.56 0.31 -0.55 8.37 8.56 3cfvA1 LEU 251 HA 0.01 0.32 0.86 -0.75 4.35 4.79 3cfvA1 LEU 251 HB2 -0.18 -0.02 0.01 -0.04 1.64 1.41 3cfvA1 LEU 251 HB3 -0.45 -0.01 0.09 -0.04 1.64 1.23 3cfvA1 LEU 251 HG -0.27 0.03 -0.11 -0.04 1.64 1.25 3cfvA1 LEU 251 HD13 -0.06 0.06 -0.03 -0.04 0.93 0.86 3cfvA1 LEU 251 HD23 -0.70 -0.01 -0.14 -0.04 0.89 -0.01 3cfvA1 ILE 253 HA -0.09 -0.02 0.41 -0.75 4.18 3.71 3cfvA1 ILE 253 HB -0.23 -0.07 0.07 -0.04 1.89 1.62 3cfvA1 ILE 253 HG12 0.07 -0.02 -0.11 -0.04 1.49 1.39 3cfvA1 ILE 253 HG13 -0.08 -0.02 -0.26 -0.04 1.21 0.81 3cfvA1 ILE 253 HG23 -0.16 -0.01 -0.17 -0.04 0.93 0.55 3cfvA1 ILE 253 HD13 -0.07 0.00 -0.16 -0.04 0.88 0.61 3cfvA1 TRP 254 H -0.29 0.77 0.41 -0.55 7.97 8.32 3cfvA1 TRP 254 HA -0.32 0.05 1.05 -0.75 4.62 4.65 3cfvA1 TRP 254 HB2 -2.46 0.03 0.01 -0.04 3.23 0.77 3cfvA1 TRP 254 HB3 -0.72 0.01 0.03 -0.04 3.23 2.51 3cfvA1 TRP 254 HD1 -0.60 0.05 -0.04 -0.04 7.22 6.59 3cfvA1 TRP 254 HE1 -0.10 -0.05 -0.11 -0.04 10.20 9.89 3cfvA1 TRP 254 HE3 0.07 0.10 -0.09 -0.04 7.59 7.63 3cfvA1 TRP 254 HZ2 -0.22 -0.01 -0.19 -0.04 7.44 6.98 3cfvA1 TRP 254 HZ3 0.16 -0.10 -0.45 -0.04 7.13 6.70 3cfvA1 TRP 254 HH2 0.01 -0.11 -0.24 -0.04 7.19 6.81 3cfvA1 ASP 255 H 0.12 0.30 0.21 -0.55 8.40 8.49 3cfvA1 ASP 255 HA 0.07 0.24 0.82 -0.75 4.63 5.01 3cfvA1 ASP 255 HB2 -0.01 0.04 -0.10 -0.04 2.71 2.60 3cfvA1 ASP 255 HB3 0.06 -0.02 0.13 -0.04 2.70 2.83 3cfvA1 THR 256 H 0.25 0.37 0.21 -0.55 8.28 8.56 3cfvA1 THR 256 HA 0.38 0.16 0.40 -0.75 4.39 4.57 3cfvA1 THR 256 HB 0.30 0.02 -0.00 -0.04 4.32 4.60 3cfvA1 THR 256 HG23 0.55 0.03 -0.05 -0.04 1.22 1.71 3cfvA1 ARG 257 H 0.14 -0.03 -0.11 -0.55 8.46 7.91 3cfvA1 ARG 257 HA 0.10 0.20 0.57 -0.75 4.34 4.45 3cfvA1 ARG 257 HB2 0.06 0.02 0.07 -0.04 1.90 2.02 3cfvA1 ARG 257 HB3 0.08 -0.00 0.03 -0.04 1.80 1.86 3cfvA1 ARG 257 HG2 0.07 -0.11 -0.01 -0.04 1.67 1.58 3cfvA1 ARG 257 HG3 0.04 0.03 -0.14 -0.04 1.67 1.57 3cfvA1 ARG 257 HD2 0.04 0.04 -0.02 -0.04 3.22 3.25 3cfvA1 ARG 257 HD3 0.06 -0.06 -0.00 -0.04 3.22 3.17 3cfvA1 SER 258 H 0.12 0.05 -0.40 -0.55 8.46 7.68 3cfvA1 SER 258 HA 0.06 0.04 0.65 -0.75 4.49 4.48 3cfvA1 SER 258 HB2 0.06 -0.05 0.08 -0.04 3.95 3.99 3cfvA1 SER 258 HB3 0.12 0.21 0.17 -0.04 3.93 4.38 3cfvA1 ASN 259 H 0.04 0.11 0.09 -0.55 8.53 8.23 3cfvA1 ASN 259 HA 0.04 0.23 0.45 -0.75 4.76 4.73 3cfvA1 ASN 259 HB2 0.03 -0.04 0.15 -0.04 2.88 2.98 3cfvA1 ASN 259 HB3 0.02 -0.03 0.24 -0.04 2.79 2.98 3cfvA1 ASN 259 HD21 0.02 -0.00 0.01 -0.04 7.03 7.01 3cfvA1 ASN 259 HD22 0.02 -0.04 0.04 -0.04 7.74 7.72 3cfvA1 THR 260 H 0.10 0.36 -0.55 -0.55 8.28 7.64 3cfvA1 THR 260 HA 0.04 0.15 0.78 -0.75 4.39 4.60 3cfvA1 THR 260 HB 0.04 0.04 -0.11 -0.04 4.32 4.26 3cfvA1 THR 260 HG23 0.08 0.01 0.00 -0.04 1.22 1.27 3cfvA1 THR 261 H 0.03 0.19 0.07 -0.55 8.28 8.01 3cfvA1 THR 261 HA 0.18 0.25 0.86 -0.75 4.39 4.92 3cfvA1 THR 261 HB -0.49 0.17 0.20 -0.04 4.32 4.16 3cfvA1 THR 261 HG23 -0.34 0.00 -0.16 -0.04 1.22 0.68 3cfvA1 SER 262 H 0.20 -0.02 -0.16 -0.55 8.46 7.93 3cfvA1 SER 262 HA 0.23 0.05 0.71 -0.75 4.49 4.73 3cfvA1 SER 262 HB2 0.08 0.08 0.03 -0.04 3.95 4.10 3cfvA1 SER 262 HB3 0.06 0.04 -0.14 -0.04 3.93 3.85 3cfvA1 LYS 263 H 0.20 -0.02 -0.08 -0.55 8.42 7.96 3cfvA1 LYS 263 HA -0.11 0.25 0.75 -0.75 4.32 4.46 3cfvA1 LYS 263 HB2 -0.00 -0.13 -0.00 -0.04 1.87 1.69 3cfvA1 LYS 263 HB3 -0.08 0.13 -0.06 -0.04 1.79 1.73 3cfvA1 LYS 263 HG2 -0.06 0.09 0.05 -0.04 1.46 1.50 3cfvA1 LYS 263 HG3 0.00 -0.02 -0.29 -0.04 1.46 1.12 3cfvA1 LYS 263 HD2 -0.02 -0.07 -0.07 -0.04 1.69 1.50 3cfvA1 LYS 263 HD3 -0.05 0.03 -0.05 -0.04 1.68 1.57 3cfvA1 LYS 263 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 3cfvA1 LYS 263 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 3cfvA1 PRO 264 HA -0.91 -0.02 0.50 -0.51 4.44 3.50 3cfvA1 PRO 264 HB2 -0.96 0.33 0.08 -0.04 2.28 1.69 3cfvA1 PRO 264 HB3 -2.78 -0.10 -0.05 -0.04 2.02 -0.95 3cfvA1 PRO 264 HG2 -0.49 0.03 -0.20 -0.04 2.03 1.33 3cfvA1 PRO 264 HG3 -0.70 -0.00 -0.09 -0.04 2.03 1.19 3cfvA1 PRO 264 HD2 -0.33 0.10 0.12 -0.04 3.68 3.53 3cfvA1 PRO 264 HD3 -0.60 0.07 -0.02 -0.04 3.65 3.05 3cfvA1 SER 265 H -0.35 0.22 0.35 -0.55 8.46 8.13 3cfvA1 SER 265 HA -0.05 0.03 0.50 -0.75 4.49 4.21 3cfvA1 SER 265 HB2 -0.15 0.08 0.02 -0.04 3.95 3.86 3cfvA1 SER 265 HB3 0.10 -0.04 0.01 -0.04 3.93 3.96 3cfvA1 HIS 266 H -0.21 0.45 0.03 -0.55 8.41 8.13 3cfvA1 HIS 266 HA -0.17 0.12 0.81 -0.75 4.63 4.63 3cfvA1 HIS 266 HB2 -0.18 0.02 0.03 -0.04 3.26 3.10 3cfvA1 HIS 266 HB3 -0.15 -0.03 -0.01 -0.04 3.20 2.96 3cfvA1 HIS 266 HD2 -0.04 -0.05 -0.04 -0.04 6.97 6.79 3cfvA1 HIS 266 HE1 -0.06 -0.05 -0.06 -0.04 7.75 7.54 3cfvA1 LEU 267 H -0.14 0.20 0.13 -0.55 8.37 8.01 3cfvA1 LEU 267 HA -0.20 0.25 0.77 -0.75 4.35 4.42 3cfvA1 LEU 267 HB2 -0.20 0.07 -0.24 -0.04 1.64 1.23 3cfvA1 LEU 267 HB3 -0.14 -0.05 0.00 -0.04 1.64 1.42 3cfvA1 LEU 267 HG -0.14 -0.01 -0.05 -0.04 1.64 1.40 3cfvA1 LEU 267 HD13 -0.12 0.00 -0.07 -0.04 0.93 0.70 3cfvA1 LEU 267 HD23 -0.08 -0.02 -0.33 -0.04 0.89 0.42 3cfvA1 VAL 268 H -0.17 0.41 0.14 -0.55 8.24 8.07 3cfvA1 VAL 268 HA -0.15 0.17 0.95 -0.75 4.13 4.35 3cfvA1 VAL 268 HB -0.50 -0.15 0.06 -0.04 2.12 1.49 3cfvA1 VAL 268 HG13 -0.61 0.03 -0.25 -0.04 0.97 0.09 3cfvA1 VAL 268 HG23 -0.33 0.04 -0.30 -0.04 0.95 0.32 3cfvA1 ASP 269 H -0.06 0.20 0.04 -0.55 8.40 8.03 3cfvA1 ASP 269 HA -0.02 0.12 0.70 -0.75 4.63 4.68 3cfvA1 ASP 269 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.72 3cfvA1 ASP 269 HB3 0.01 0.01 0.20 -0.04 2.70 2.87 3cfvA1 ALA 270 H -0.03 0.36 0.30 -0.55 8.40 8.48 3cfvA1 ALA 270 HA 0.15 0.07 0.15 -0.75 4.34 3.95 3cfvA1 ALA 270 HB3 -0.00 -0.03 -0.04 -0.04 1.41 1.30 3cfvA1 HIS 271 H 0.11 0.42 0.09 -0.55 8.41 8.49 3cfvA1 HIS 271 HA 0.08 0.20 0.87 -0.75 4.63 5.03 3cfvA1 HIS 271 HB2 0.04 0.11 -0.06 -0.04 3.26 3.32 3cfvA1 HIS 271 HB3 0.03 -0.28 0.06 -0.04 3.20 2.97 3cfvA1 HIS 271 HD2 0.12 -0.04 -0.30 -0.04 6.97 6.70 3cfvA1 HIS 271 HE1 0.04 0.01 -0.26 -0.04 7.75 7.50 3cfvA1 THR 272 H 0.15 0.10 0.13 -0.55 8.28 8.12 3cfvA1 THR 272 HA 0.05 0.18 0.61 -0.75 4.39 4.48 3cfvA1 THR 272 HB 0.03 0.02 0.11 -0.04 4.32 4.43 3cfvA1 THR 272 HG23 0.04 0.01 -0.01 -0.04 1.22 1.21 3cfvA1 ALA 273 H 0.09 -0.01 -0.13 -0.55 8.40 7.81 3cfvA1 ALA 273 HA 0.01 0.25 0.64 -0.75 4.34 4.48 3cfvA1 ALA 273 HB3 -0.02 -0.04 -0.04 -0.04 1.41 1.27 3cfvA1 GLU 274 H -0.03 0.13 0.13 -0.55 8.60 8.29 3cfvA1 GLU 274 HA -0.02 0.06 0.44 -0.75 4.29 4.02 3cfvA1 GLU 274 HB2 -0.06 0.09 -0.00 -0.04 2.09 2.07 3cfvA1 GLU 274 HB3 -0.03 0.11 0.25 -0.04 1.99 2.28 3cfvA1 GLU 274 HG2 -0.09 -0.16 0.12 -0.04 2.34 2.17 3cfvA1 GLU 274 HG3 -0.06 0.06 0.02 -0.04 2.34 2.32 3cfvA1 VAL 275 H -0.03 0.41 0.27 -0.55 8.24 8.34 3cfvA1 VAL 275 HA -0.14 0.07 0.95 -0.75 4.13 4.26 3cfvA1 VAL 275 HB 0.01 -0.07 0.07 -0.04 2.12 2.10 3cfvA1 VAL 275 HG13 0.06 -0.00 -0.11 -0.04 0.97 0.88 3cfvA1 VAL 275 HG23 0.15 -0.02 -0.16 -0.04 0.95 0.89 3cfvA1 ASN 276 H -0.18 0.56 0.37 -0.55 8.53 8.74 3cfvA1 ASN 276 HA -0.11 0.11 0.71 -0.75 4.76 4.70 3cfvA1 ASN 276 HB2 -0.38 0.25 0.07 -0.04 2.88 2.78 3cfvA1 ASN 276 HB3 -0.31 0.04 0.07 -0.04 2.79 2.56 3cfvA1 ASN 276 HD21 -0.78 -0.11 -0.13 -0.04 7.03 5.96 3cfvA1 ASN 276 HD22 -1.09 0.33 -0.20 -0.04 7.74 6.74 3cfvA1 CYS 277 H -0.06 0.31 0.19 -0.55 8.50 8.39 3cfvA1 CYS 277 HA -0.00 0.12 0.67 -0.75 4.58 4.61 3cfvA1 CYS 277 HB2 -0.05 -0.01 -0.01 -0.04 2.97 2.86 3cfvA1 CYS 277 HB3 -0.02 0.41 -0.22 -0.04 2.97 3.10 3cfvA1 LEU 278 H 0.01 0.36 0.17 -0.55 8.37 8.36 3cfvA1 LEU 278 HA 0.04 0.20 0.71 -0.75 4.35 4.53 3cfvA1 LEU 278 HB2 -0.03 0.08 0.07 -0.04 1.64 1.73 3cfvA1 LEU 278 HB3 0.03 -0.04 -0.30 -0.04 1.64 1.29 3cfvA1 LEU 278 HG 0.07 0.03 -0.41 -0.04 1.64 1.29 3cfvA1 LEU 278 HD13 0.02 0.02 -0.27 -0.04 0.93 0.66 3cfvA1 LEU 278 HD23 0.08 -0.02 -0.37 -0.04 0.89 0.54 3cfvA1 SER 279 H 0.06 0.45 0.18 -0.55 8.46 8.60 3cfvA1 SER 279 HA 0.22 0.12 0.72 -0.75 4.49 4.80 3cfvA1 SER 279 HB2 0.04 0.30 -0.20 -0.04 3.95 4.05 3cfvA1 SER 279 HB3 0.07 -0.15 -0.19 -0.04 3.93 3.62 3cfvA1 PHE 280 H 0.47 0.21 0.12 -0.55 8.34 8.58 3cfvA1 PHE 280 HA 0.16 0.06 0.75 -0.75 4.62 4.84 3cfvA1 PHE 280 HB2 -0.00 0.05 0.11 -0.04 3.15 3.27 3cfvA1 PHE 280 HB3 -0.18 0.09 0.03 -0.04 3.06 2.95 3cfvA1 PHE 280 HD2 0.04 0.09 -0.06 -0.04 7.28 7.31 3cfvA1 PHE 280 HE2 0.17 0.05 -0.11 -0.04 7.38 7.45 3cfvA1 PHE 280 HZ 0.13 -0.05 -0.15 -0.04 7.32 7.20 3cfvA1 ASN 281 H -0.26 0.38 0.22 -0.55 8.53 8.33 3cfvA1 ASN 281 HA -1.37 0.13 0.57 -0.75 4.76 3.35 3cfvA1 ASN 281 HB2 -1.80 0.02 0.06 -0.04 2.88 1.12 3cfvA1 ASN 281 HB3 -0.55 0.03 0.24 -0.04 2.79 2.47 3cfvA1 ASN 281 HD21 -0.41 0.37 0.17 -0.04 7.03 7.12 3cfvA1 ASN 281 HD22 -2.18 -0.03 0.03 -0.04 7.74 5.52 3cfvA1 PRO 282 HA -0.23 0.09 0.39 -0.51 4.44 4.17 3cfvA1 PRO 282 HB2 -0.52 0.05 0.03 -0.04 2.28 1.80 3cfvA1 PRO 282 HB3 -0.19 0.05 0.09 -0.04 2.02 1.93 3cfvA1 PRO 282 HG2 -0.23 0.02 -0.05 -0.04 2.03 1.74 3cfvA1 PRO 282 HG3 -0.11 0.10 -0.07 -0.04 2.03 1.91 3cfvA1 PRO 282 HD2 -0.29 0.04 0.21 -0.04 3.68 3.59 3cfvA1 PRO 282 HD3 -0.09 0.20 0.22 -0.04 3.65 3.94 3cfvA1 TYR 283 H -0.17 -0.05 -0.34 -0.55 8.29 7.19 3cfvA1 TYR 283 HA -0.12 0.28 0.91 -0.75 4.56 4.87 3cfvA1 TYR 283 HB2 -0.16 -0.03 0.04 -0.04 3.06 2.87 3cfvA1 TYR 283 HB3 -0.10 -0.03 0.01 -0.04 2.98 2.83 3cfvA1 TYR 283 HD2 -0.11 -0.01 -0.07 -0.04 7.15 6.92 3cfvA1 TYR 283 HE2 -0.11 0.02 -0.26 -0.04 6.85 6.47 3cfvA1 SER 284 H -0.16 0.08 -0.04 -0.55 8.46 7.79 3cfvA1 SER 284 HA -0.06 0.21 0.99 -0.75 4.49 4.87 3cfvA1 SER 284 HB2 -0.03 0.10 0.03 -0.04 3.95 4.01 3cfvA1 SER 284 HB3 -0.11 0.01 0.20 -0.04 3.93 3.99 3cfvA1 GLU 285 H -0.27 0.21 0.12 -0.55 8.60 8.11 3cfvA1 GLU 285 HA -0.09 0.14 0.40 -0.75 4.29 4.00 3cfvA1 GLU 285 HB2 -0.24 -0.02 0.11 -0.04 2.09 1.90 3cfvA1 GLU 285 HB3 -0.25 0.06 0.05 -0.04 1.99 1.81 3cfvA1 GLU 285 HG2 -0.56 -0.01 0.10 -0.04 2.34 1.83 3cfvA1 GLU 285 HG3 -2.14 -0.01 -0.11 -0.04 2.34 0.04 3cfvA1 PHE 286 H -0.04 -0.08 -0.45 -0.55 8.34 7.22 3cfvA1 PHE 286 HA 0.19 0.24 0.94 -0.75 4.62 5.23 3cfvA1 PHE 286 HB2 0.08 0.04 0.03 -0.04 3.15 3.26 3cfvA1 PHE 286 HB3 0.11 -0.16 0.07 -0.04 3.06 3.03 3cfvA1 PHE 286 HD2 0.08 0.03 -0.06 -0.04 7.28 7.29 3cfvA1 PHE 286 HE2 0.06 0.04 -0.05 -0.04 7.38 7.40 3cfvA1 PHE 286 HZ 0.06 0.04 -0.04 -0.04 7.32 7.34 3cfvA1 ILE 287 H 0.10 -0.02 0.02 -0.55 8.25 7.80 3cfvA1 ILE 287 HA 0.20 0.33 0.71 -0.75 4.18 4.66 3cfvA1 ILE 287 HB -0.12 -0.06 0.18 -0.04 1.89 1.85 3cfvA1 ILE 287 HG12 0.14 0.09 0.01 -0.04 1.49 1.69 3cfvA1 ILE 287 HG13 0.14 -0.17 0.02 -0.04 1.21 1.16 3cfvA1 ILE 287 HG23 0.07 0.02 -0.05 -0.04 0.93 0.93 3cfvA1 ILE 287 HD13 0.05 0.01 0.01 -0.04 0.88 0.91 3cfvA1 LEU 288 H 0.29 0.57 0.46 -0.55 8.37 9.14 3cfvA1 LEU 288 HA 0.18 0.11 0.89 -0.75 4.35 4.78 3cfvA1 LEU 288 HB2 0.16 0.03 -0.27 -0.04 1.64 1.51 3cfvA1 LEU 288 HB3 0.27 -0.05 -0.13 -0.04 1.64 1.70 3cfvA1 LEU 288 HG -0.91 0.00 -0.13 -0.04 1.64 0.57 3cfvA1 LEU 288 HD13 -0.20 -0.01 -0.17 -0.04 0.93 0.51 3cfvA1 LEU 288 HD23 -0.45 0.09 -0.17 -0.04 0.89 0.33 3cfvA1 ALA 289 H 0.30 0.41 0.26 -0.55 8.40 8.83 3cfvA1 ALA 289 HA 0.28 0.36 1.03 -0.75 4.34 5.25 3cfvA1 ALA 289 HB3 -0.03 -0.00 -0.04 -0.04 1.41 1.30 3cfvA1 THR 290 H 0.17 0.38 0.26 -0.55 8.28 8.54 3cfvA1 THR 290 HA 0.14 0.25 0.99 -0.75 4.39 5.01 3cfvA1 THR 290 HB 0.77 0.01 0.00 -0.04 4.32 5.06 3cfvA1 THR 290 HG23 0.50 -0.00 -0.21 -0.04 1.22 1.46 3cfvA1 GLY 291 H 0.02 0.58 0.21 -0.55 8.43 8.69 3cfvA1 GLY 291 HA2 -0.05 0.22 0.97 -0.51 4.01 4.64 3cfvA1 GLY 291 HA3 -0.06 0.03 0.18 -0.51 4.01 3.65 3cfvA1 SER 292 H -0.23 0.30 0.27 -0.55 8.46 8.26 3cfvA1 SER 292 HA -0.31 0.13 1.21 -0.75 4.49 4.77 3cfvA1 SER 292 HB2 -1.43 0.08 -0.18 -0.04 3.95 2.39 3cfvA1 SER 292 HB3 -0.77 0.06 0.05 -0.04 3.93 3.23 3cfvA1 ALA 293 H -0.21 0.80 0.25 -0.55 8.40 8.69 3cfvA1 ALA 293 HA -0.20 0.02 0.70 -0.75 4.34 4.11 3cfvA1 ALA 293 HB3 -0.12 0.00 0.13 -0.04 1.41 1.38 3cfvA1 ASP 294 H -0.13 0.06 -0.25 -0.55 8.40 7.53 3cfvA1 ASP 294 HA -0.01 0.23 0.61 -0.75 4.63 4.70 3cfvA1 ASP 294 HB2 0.03 0.10 0.10 -0.04 2.71 2.90 3cfvA1 ASP 294 HB3 0.02 -0.06 -0.01 -0.04 2.70 2.60 3cfvA1 LYS 295 H -0.07 0.11 -0.59 -0.55 8.42 7.32 3cfvA1 LYS 295 HA 0.01 0.12 0.14 -0.75 4.32 3.84 3cfvA1 LYS 295 HB2 0.05 0.22 0.06 -0.04 1.87 2.16 3cfvA1 LYS 295 HB3 0.10 0.25 0.07 -0.04 1.79 2.17 3cfvA1 LYS 295 HG2 0.03 -0.15 -0.57 -0.04 1.46 0.73 3cfvA1 LYS 295 HG3 0.01 -0.06 -0.68 -0.04 1.46 0.69 3cfvA1 LYS 295 HD2 0.06 0.08 -0.31 -0.04 1.69 1.47 3cfvA1 LYS 295 HD3 0.03 0.01 -0.39 -0.04 1.68 1.29 3cfvA1 LYS 295 HE2 0.04 0.07 -0.12 -0.04 2.99 2.94 3cfvA1 LYS 295 HE3 0.03 -0.02 -0.09 -0.04 2.99 2.87 3cfvA1 THR 296 H -0.03 -0.05 -0.16 -0.55 8.28 7.49 3cfvA1 THR 296 HA 0.08 0.36 1.10 -0.75 4.39 5.18 3cfvA1 THR 296 HB 0.01 0.06 -0.06 -0.04 4.32 4.29 3cfvA1 THR 296 HG23 0.03 0.05 -0.29 -0.04 1.22 0.98 3cfvA1 VAL 297 H -0.00 0.40 0.27 -0.55 8.24 8.36 3cfvA1 VAL 297 HA 0.05 0.34 1.12 -0.75 4.13 4.88 3cfvA1 VAL 297 HB -0.27 -0.07 0.08 -0.04 2.12 1.81 3cfvA1 VAL 297 HG13 -0.18 0.01 -0.20 -0.04 0.97 0.56 3cfvA1 VAL 297 HG23 -0.01 0.00 -0.11 -0.04 0.95 0.79 3cfvA1 ALA 298 H 0.19 0.72 0.37 -0.55 8.40 9.13 3cfvA1 ALA 298 HA -0.21 0.32 1.06 -0.75 4.34 4.75 3cfvA1 ALA 298 HB3 -0.22 -0.00 0.01 -0.04 1.41 1.16 3cfvA1 LEU 299 H -0.40 0.53 0.30 -0.55 8.37 8.25 3cfvA1 LEU 299 HA 0.06 0.25 0.96 -0.75 4.35 4.87 3cfvA1 LEU 299 HB2 0.14 0.00 -0.01 -0.04 1.64 1.74 3cfvA1 LEU 299 HB3 -0.06 -0.14 0.13 -0.04 1.64 1.53 3cfvA1 LEU 299 HG 0.28 -0.02 -0.06 -0.04 1.64 1.80 3cfvA1 LEU 299 HD13 0.14 0.00 -0.15 -0.04 0.93 0.89 3cfvA1 LEU 299 HD23 0.47 0.07 0.04 -0.04 0.89 1.43 3cfvA1 TRP 300 H 0.26 0.77 0.38 -0.55 7.97 8.82 3cfvA1 TRP 300 HA 0.07 0.19 1.06 -0.75 4.62 5.18 3cfvA1 TRP 300 HB2 0.06 -0.07 -0.10 -0.04 3.23 3.08 3cfvA1 TRP 300 HB3 0.06 0.05 -0.11 -0.04 3.23 3.19 3cfvA1 TRP 300 HD1 0.05 -0.02 -0.39 -0.04 7.22 6.82 3cfvA1 TRP 300 HE1 0.02 -0.04 -0.17 -0.04 10.20 9.97 3cfvA1 TRP 300 HE3 0.02 0.06 0.00 -0.04 7.59 7.63 3cfvA1 TRP 300 HZ2 -0.24 0.07 -0.02 -0.04 7.44 7.20 3cfvA1 TRP 300 HZ3 -0.03 0.18 -0.28 -0.04 7.13 6.96 3cfvA1 TRP 300 HH2 -0.10 0.09 -0.08 -0.04 7.19 7.06 3cfvA1 ASP 301 H 0.34 0.37 0.18 -0.55 8.40 8.74 3cfvA1 ASP 301 HA 0.24 0.26 0.85 -0.75 4.63 5.22 3cfvA1 ASP 301 HB2 0.13 0.05 -0.02 -0.04 2.71 2.82 3cfvA1 ASP 301 HB3 0.13 0.03 0.11 -0.04 2.70 2.93 3cfvA1 LEU 302 H 0.29 0.62 0.22 -0.55 8.37 8.96 3cfvA1 LEU 302 HA 0.17 0.08 0.27 -0.75 4.35 4.12 3cfvA1 LEU 302 HB2 0.39 -0.04 0.17 -0.04 1.64 2.12 3cfvA1 LEU 302 HB3 0.19 -0.01 0.06 -0.04 1.64 1.83 3cfvA1 LEU 302 HG 0.33 0.17 -0.04 -0.04 1.64 2.06 3cfvA1 LEU 302 HD13 0.41 0.04 0.02 -0.04 0.93 1.37 3cfvA1 LEU 302 HD23 0.17 -0.02 -0.10 -0.04 0.89 0.90 3cfvA1 ARG 303 H 0.09 -0.01 -0.44 -0.55 8.46 7.55 3cfvA1 ARG 303 HA 0.03 0.13 0.49 -0.75 4.34 4.23 3cfvA1 ARG 303 HB2 -0.09 -0.03 0.01 -0.04 1.90 1.74 3cfvA1 ARG 303 HB3 -0.10 0.04 -0.01 -0.04 1.80 1.69 3cfvA1 ARG 303 HG2 -0.30 0.05 -0.01 -0.04 1.67 1.36 3cfvA1 ARG 303 HG3 -0.44 -0.08 -0.05 -0.04 1.67 1.06 3cfvA1 ARG 303 HD2 -0.36 0.03 -0.02 -0.04 3.22 2.83 3cfvA1 ARG 303 HD3 -1.21 -0.00 -0.03 -0.04 3.22 1.94 3cfvA1 ASN 304 H 0.09 0.23 -0.28 -0.55 8.53 8.03 3cfvA1 ASN 304 HA 0.05 0.10 0.52 -0.75 4.76 4.68 3cfvA1 ASN 304 HB2 0.02 0.11 -0.08 -0.04 2.88 2.89 3cfvA1 ASN 304 HB3 0.04 -0.01 0.09 -0.04 2.79 2.88 3cfvA1 ASN 304 HD21 0.03 0.02 -0.07 -0.04 7.03 6.97 3cfvA1 ASN 304 HD22 0.03 0.04 -0.01 -0.04 7.74 7.75 3cfvA1 LEU 305 H 0.08 0.19 0.02 -0.55 8.37 8.11 3cfvA1 LEU 305 HA 0.21 0.16 0.37 -0.75 4.35 4.33 3cfvA1 LEU 305 HB2 0.01 -0.02 0.03 -0.04 1.64 1.63 3cfvA1 LEU 305 HB3 -0.10 0.03 -0.10 -0.04 1.64 1.43 3cfvA1 LEU 305 HG 0.01 0.02 -0.13 -0.04 1.64 1.49 3cfvA1 LEU 305 HD13 -0.05 0.01 -0.17 -0.04 0.93 0.68 3cfvA1 LEU 305 HD23 0.24 -0.02 -0.09 -0.04 0.89 0.98 3cfvA1 LYS 306 H 0.05 0.02 -0.18 -0.55 8.42 7.74 3cfvA1 LYS 306 HA 0.06 0.08 0.35 -0.75 4.32 4.05 3cfvA1 LYS 306 HB2 0.00 -0.01 0.09 -0.04 1.87 1.90 3cfvA1 LYS 306 HB3 0.03 -0.02 -0.02 -0.04 1.79 1.74 3cfvA1 LYS 306 HG2 0.03 0.02 -0.07 -0.04 1.46 1.40 3cfvA1 LYS 306 HG3 0.01 0.01 0.07 -0.04 1.46 1.51 3cfvA1 LYS 306 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.64 3cfvA1 LYS 306 HD3 0.00 -0.01 -0.03 -0.04 1.68 1.60 3cfvA1 LYS 306 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 3cfvA1 LYS 306 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 3cfvA1 LEU 307 H 0.12 0.19 -0.49 -0.55 8.37 7.65 3cfvA1 LEU 307 HA 0.07 0.12 0.78 -0.75 4.35 4.56 3cfvA1 LEU 307 HB2 0.04 -0.06 -0.04 -0.04 1.64 1.53 3cfvA1 LEU 307 HB3 0.07 0.04 0.09 -0.04 1.64 1.79 3cfvA1 LEU 307 HG 0.00 0.01 -0.42 -0.04 1.64 1.20 3cfvA1 LEU 307 HD13 -0.00 0.00 -0.05 -0.04 0.93 0.84 3cfvA1 LEU 307 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 3cfvA1 LYS 308 H 0.01 0.18 0.10 -0.55 8.42 8.16 3cfvA1 LYS 308 HA -0.59 0.11 0.76 -0.75 4.32 3.86 3cfvA1 LYS 308 HB2 -0.26 0.07 0.07 -0.04 1.87 1.71 3cfvA1 LYS 308 HB3 -0.23 -0.03 0.15 -0.04 1.79 1.64 3cfvA1 LYS 308 HG2 -0.60 -0.05 -0.20 -0.04 1.46 0.56 3cfvA1 LYS 308 HG3 -1.57 -0.02 0.00 -0.04 1.46 -0.17 3cfvA1 LYS 308 HD2 -0.27 -0.04 -0.06 -0.04 1.69 1.28 3cfvA1 LYS 308 HD3 -0.39 -0.01 -0.05 -0.04 1.68 1.18 3cfvA1 LYS 308 HE2 -0.28 -0.01 0.03 -0.04 2.99 2.68 3cfvA1 LYS 308 HE3 -0.06 0.00 0.02 -0.04 2.99 2.90 3cfvA1 LEU 309 H -0.25 0.35 0.29 -0.55 8.37 8.22 3cfvA1 LEU 309 HA -0.06 0.01 0.23 -0.75 4.35 3.77 3cfvA1 LEU 309 HB2 -0.07 0.09 0.02 -0.04 1.64 1.64 3cfvA1 LEU 309 HB3 -0.02 -0.05 -0.05 -0.04 1.64 1.48 3cfvA1 LEU 309 HG 0.04 0.07 0.04 -0.04 1.64 1.74 3cfvA1 LEU 309 HD13 0.07 -0.03 -0.15 -0.04 0.93 0.78 3cfvA1 LEU 309 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 3cfvA1 HIS 310 H -0.29 0.21 0.06 -0.55 8.41 7.84 3cfvA1 HIS 310 HA -0.27 0.18 0.68 -0.75 4.63 4.46 3cfvA1 HIS 310 HB2 -0.24 0.06 -0.35 -0.04 3.26 2.70 3cfvA1 HIS 310 HB3 -0.44 -0.09 -0.09 -0.04 3.20 2.53 3cfvA1 HIS 310 HD2 -2.32 -0.07 -0.28 -0.04 6.97 4.25 3cfvA1 HIS 310 HE1 -0.16 0.08 0.07 -0.04 7.75 7.70 3cfvA1 THR 311 H -1.27 0.25 0.13 -0.55 8.28 6.85 3cfvA1 THR 311 HA -0.37 0.31 0.97 -0.75 4.39 4.55 3cfvA1 THR 311 HB -0.36 -0.02 0.09 -0.04 4.32 3.99 3cfvA1 THR 311 HG23 -0.14 -0.02 -0.25 -0.04 1.22 0.77 3cfvA1 PHE 312 H -0.15 0.66 0.25 -0.55 8.34 8.55 3cfvA1 PHE 312 HA -0.36 0.13 0.75 -0.75 4.62 4.38 3cfvA1 PHE 312 HB2 -0.98 -0.14 0.17 -0.04 3.15 2.16 3cfvA1 PHE 312 HB3 -2.68 0.05 -0.07 -0.04 3.06 0.32 3cfvA1 PHE 312 HD2 -0.39 0.12 -0.16 -0.04 7.28 6.81 3cfvA1 PHE 312 HE2 -0.03 -0.01 -0.23 -0.04 7.38 7.07 3cfvA1 PHE 312 HZ -0.01 -0.02 -0.14 -0.04 7.32 7.11 3cfvA1 GLU 313 H 0.06 0.24 0.21 -0.55 8.60 8.56 3cfvA1 GLU 313 HA 0.12 0.18 1.00 -0.75 4.29 4.84 3cfvA1 GLU 313 HB2 0.06 0.01 0.12 -0.04 2.09 2.24 3cfvA1 GLU 313 HB3 0.07 0.05 -0.03 -0.04 1.99 2.05 3cfvA1 GLU 313 HG2 0.01 0.04 -0.13 -0.04 2.34 2.22 3cfvA1 GLU 313 HG3 -0.07 -0.03 -0.35 -0.04 2.34 1.85 3cfvA1 SER 314 H 0.23 0.23 0.15 -0.55 8.46 8.52 3cfvA1 SER 314 HA 0.12 0.09 0.27 -0.75 4.49 4.21 3cfvA1 SER 314 HB2 0.50 -0.12 -0.33 -0.04 3.95 3.96 3cfvA1 SER 314 HB3 -0.05 -0.04 -0.12 -0.04 3.93 3.68 3cfvA1 HIS 315 H 0.29 0.09 0.10 -0.55 8.41 8.34 3cfvA1 HIS 315 HA 0.09 0.01 0.40 -0.75 4.63 4.38 3cfvA1 HIS 315 HB2 0.16 0.16 0.10 -0.04 3.26 3.64 3cfvA1 HIS 315 HB3 0.09 0.02 -0.05 -0.04 3.20 3.22 3cfvA1 HIS 315 HD2 0.37 0.01 -0.13 -0.04 6.97 7.17 3cfvA1 HIS 315 HE1 0.09 0.15 -0.26 -0.04 7.75 7.68 3cfvA1 LYS 316 H 0.14 0.09 0.17 -0.55 8.42 8.27 3cfvA1 LYS 316 HA 0.07 0.20 0.56 -0.75 4.32 4.40 3cfvA1 LYS 316 HB2 0.05 -0.04 0.09 -0.04 1.87 1.93 3cfvA1 LYS 316 HB3 0.04 -0.02 0.17 -0.04 1.79 1.93 3cfvA1 LYS 316 HG2 0.03 0.03 -0.01 -0.04 1.46 1.48 3cfvA1 LYS 316 HG3 0.04 0.09 0.06 -0.04 1.46 1.62 3cfvA1 LYS 316 HD2 0.01 0.00 0.02 -0.04 1.69 1.68 3cfvA1 LYS 316 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 3cfvA1 LYS 316 HE2 -0.01 0.06 -0.00 -0.04 2.99 3.00 3cfvA1 LYS 316 HE3 -0.01 -0.02 -0.01 -0.04 2.99 2.91 3cfvA1 ASP 317 H 0.12 0.14 -0.33 -0.55 8.40 7.79 3cfvA1 ASP 317 HA 0.04 0.18 0.45 -0.75 4.63 4.54 3cfvA1 ASP 317 HB2 0.05 0.10 -0.42 -0.04 2.71 2.40 3cfvA1 ASP 317 HB3 0.06 -0.17 -0.11 -0.04 2.70 2.43 3cfvA1 GLU 318 H 0.03 0.13 0.12 -0.55 8.60 8.33 3cfvA1 GLU 318 HA -0.10 0.07 0.45 -0.75 4.29 3.97 3cfvA1 GLU 318 HB2 0.14 -0.08 0.15 -0.04 2.09 2.25 3cfvA1 GLU 318 HB3 -0.26 0.09 -0.08 -0.04 1.99 1.70 3cfvA1 GLU 318 HG2 -0.12 -0.03 0.21 -0.04 2.34 2.36 3cfvA1 GLU 318 HG3 -0.00 0.02 0.14 -0.04 2.34 2.46 3cfvA1 ILE 319 H -0.22 0.52 0.27 -0.55 8.25 8.27 3cfvA1 ILE 319 HA -0.14 0.14 0.88 -0.75 4.18 4.31 3cfvA1 ILE 319 HB -0.16 -0.09 0.14 -0.04 1.89 1.74 3cfvA1 ILE 319 HG12 -0.56 0.00 -0.18 -0.04 1.49 0.71 3cfvA1 ILE 319 HG13 -0.12 0.06 -0.15 -0.04 1.21 0.96 3cfvA1 ILE 319 HG23 -0.07 0.01 -0.11 -0.04 0.93 0.72 3cfvA1 ILE 319 HD13 0.11 0.02 -0.33 -0.04 0.88 0.63 3cfvA1 PHE 320 H 0.11 0.53 0.46 -0.55 8.34 8.88 3cfvA1 PHE 320 HA -0.07 0.13 0.88 -0.75 4.62 4.80 3cfvA1 PHE 320 HB2 -0.05 0.02 0.06 -0.04 3.15 3.14 3cfvA1 PHE 320 HB3 -0.08 0.14 0.05 -0.04 3.06 3.13 3cfvA1 PHE 320 HD2 -0.11 -0.01 -0.07 -0.04 7.28 7.05 3cfvA1 PHE 320 HE2 -0.10 -0.04 -0.05 -0.04 7.38 7.16 3cfvA1 PHE 320 HZ -0.07 -0.03 -0.04 -0.04 7.32 7.14 3cfvA1 GLN 321 H 0.10 0.27 0.21 -0.55 8.47 8.50 3cfvA1 GLN 321 HA -0.03 0.20 0.88 -0.75 4.36 4.66 3cfvA1 GLN 321 HB2 0.10 0.19 -0.22 -0.04 2.15 2.18 3cfvA1 GLN 321 HB3 0.30 -0.11 -0.08 -0.04 2.02 2.09 3cfvA1 GLN 321 HG2 -0.17 -0.14 0.03 -0.04 2.40 2.09 3cfvA1 GLN 321 HG3 -0.52 -0.01 -0.16 -0.04 2.39 1.66 3cfvA1 GLN 321 HE21 0.05 0.01 0.16 -0.04 6.97 7.14 3cfvA1 GLN 321 HE22 0.05 -0.02 0.17 -0.04 7.69 7.85 3cfvA1 VAL 322 H -0.28 0.33 0.11 -0.55 8.24 7.85 3cfvA1 VAL 322 HA 0.13 0.32 0.87 -0.75 4.13 4.69 3cfvA1 VAL 322 HB -0.07 -0.07 -0.25 -0.04 2.12 1.68 3cfvA1 VAL 322 HG13 -0.16 -0.01 -0.34 -0.04 0.97 0.41 3cfvA1 VAL 322 HG23 -0.01 -0.02 -0.33 -0.04 0.95 0.56 3cfvA1 HIS 323 H 0.31 0.62 0.24 -0.55 8.41 9.03 3cfvA1 HIS 323 HA 0.16 0.10 0.73 -0.75 4.63 4.87 3cfvA1 HIS 323 HB2 0.47 -0.06 -0.06 -0.04 3.26 3.57 3cfvA1 HIS 323 HB3 0.56 0.11 -0.00 -0.04 3.20 3.82 3cfvA1 HIS 323 HD2 -1.76 -0.09 -0.18 -0.04 6.97 4.90 3cfvA1 HIS 323 HE1 0.02 -0.01 0.16 -0.04 7.75 7.88 3cfvA1 TRP 324 H 0.45 0.15 0.10 -0.55 7.97 8.12 3cfvA1 TRP 324 HA 0.05 0.09 0.84 -0.75 4.62 4.85 3cfvA1 TRP 324 HB2 -0.00 0.03 0.05 -0.04 3.23 3.27 3cfvA1 TRP 324 HB3 -0.05 0.12 0.11 -0.04 3.23 3.36 3cfvA1 TRP 324 HD1 0.10 0.08 -0.42 -0.04 7.22 6.94 3cfvA1 TRP 324 HE1 0.06 0.52 -0.14 -0.04 10.20 10.60 3cfvA1 TRP 324 HE3 0.02 0.20 -0.13 -0.04 7.59 7.64 3cfvA1 TRP 324 HZ2 0.08 -0.02 -0.37 -0.04 7.44 7.09 3cfvA1 TRP 324 HZ3 0.08 -0.02 -0.21 -0.04 7.13 6.93 3cfvA1 TRP 324 HH2 0.10 -0.03 -0.12 -0.04 7.19 7.11 3cfvA1 SER 325 H -0.24 0.57 0.31 -0.55 8.46 8.56 3cfvA1 SER 325 HA -1.95 0.15 0.68 -0.75 4.49 2.61 3cfvA1 SER 325 HB2 -1.73 0.04 0.10 -0.04 3.95 2.33 3cfvA1 SER 325 HB3 -0.57 0.23 0.34 -0.04 3.93 3.89 3cfvA1 PRO 326 HA -0.17 0.12 0.51 -0.51 4.44 4.38 3cfvA1 PRO 326 HB2 -0.38 0.07 0.04 -0.04 2.28 1.97 3cfvA1 PRO 326 HB3 -0.16 0.04 0.07 -0.04 2.02 1.93 3cfvA1 PRO 326 HG2 -0.55 0.07 -0.08 -0.04 2.03 1.43 3cfvA1 PRO 326 HG3 -0.08 0.10 -0.15 -0.04 2.03 1.86 3cfvA1 PRO 326 HD2 -0.50 -0.01 0.20 -0.04 3.68 3.32 3cfvA1 PRO 326 HD3 -0.42 0.25 0.22 -0.04 3.65 3.66 3cfvA1 HIS 327 H -0.33 -0.08 -0.31 -0.55 8.41 7.15 3cfvA1 HIS 327 HA -0.02 0.27 0.86 -0.75 4.63 4.98 3cfvA1 HIS 327 HB2 -0.38 -0.08 0.01 -0.04 3.26 2.76 3cfvA1 HIS 327 HB3 -0.14 0.01 0.00 -0.04 3.20 3.03 3cfvA1 HIS 327 HD2 -0.03 0.00 -0.07 -0.04 6.97 6.83 3cfvA1 HIS 327 HE1 -0.08 0.26 -0.39 -0.04 7.75 7.50 3cfvA1 ASN 328 H -0.29 0.05 -0.10 -0.55 8.53 7.65 3cfvA1 ASN 328 HA -0.17 0.20 0.95 -0.75 4.76 4.98 3cfvA1 ASN 328 HB2 -0.41 -0.01 0.15 -0.04 2.88 2.58 3cfvA1 ASN 328 HB3 -0.06 -0.07 0.04 -0.04 2.79 2.66 3cfvA1 ASN 328 HD21 0.16 0.05 -0.08 -0.04 7.03 7.12 3cfvA1 ASN 328 HD22 0.03 -0.04 0.03 -0.04 7.74 7.72 3cfvA1 GLU 329 H -0.27 0.21 0.11 -0.55 8.60 8.11 3cfvA1 GLU 329 HA -0.03 0.18 0.29 -0.75 4.29 3.98 3cfvA1 GLU 329 HB2 -0.14 -0.01 0.01 -0.04 2.09 1.90 3cfvA1 GLU 329 HB3 -0.46 0.02 0.04 -0.04 1.99 1.55 3cfvA1 GLU 329 HG2 -0.44 -0.03 0.14 -0.04 2.34 1.98 3cfvA1 GLU 329 HG3 -0.19 -0.01 0.04 -0.04 2.34 2.14 3cfvA1 THR 330 H 0.03 0.05 -0.28 -0.55 8.28 7.53 3cfvA1 THR 330 HA 0.21 0.25 0.92 -0.75 4.39 5.01 3cfvA1 THR 330 HB 0.16 -0.13 0.17 -0.04 4.32 4.47 3cfvA1 THR 330 HG23 0.05 0.02 -0.10 -0.04 1.22 1.14 3cfvA1 ILE 331 H 0.10 0.31 -0.14 -0.55 8.25 7.96 3cfvA1 ILE 331 HA 0.22 0.37 1.07 -0.75 4.18 5.09 3cfvA1 ILE 331 HB -0.29 -0.03 0.19 -0.04 1.89 1.72 3cfvA1 ILE 331 HG12 0.11 -0.23 -0.09 -0.04 1.49 1.24 3cfvA1 ILE 331 HG13 0.13 0.04 -0.01 -0.04 1.21 1.33 3cfvA1 ILE 331 HG23 0.04 0.03 -0.10 -0.04 0.93 0.85 3cfvA1 ILE 331 HD13 0.38 0.04 -0.06 -0.04 0.88 1.21 3cfvA1 LEU 332 H 0.23 0.71 0.43 -0.55 8.37 9.19 3cfvA1 LEU 332 HA -0.06 0.16 0.97 -0.75 4.35 4.67 3cfvA1 LEU 332 HB2 -0.31 -0.03 -0.18 -0.04 1.64 1.08 3cfvA1 LEU 332 HB3 -0.17 -0.05 -0.06 -0.04 1.64 1.31 3cfvA1 LEU 332 HG -2.61 -0.01 -0.15 -0.04 1.64 -1.17 3cfvA1 LEU 332 HD13 -0.76 -0.02 -0.18 -0.04 0.93 -0.07 3cfvA1 LEU 332 HD23 -0.52 0.06 -0.16 -0.04 0.89 0.23 3cfvA1 ALA 333 H 0.32 0.58 0.31 -0.55 8.40 9.06 3cfvA1 ALA 333 HA 0.33 0.34 1.13 -0.75 4.34 5.38 3cfvA1 ALA 333 HB3 0.35 0.00 -0.05 -0.04 1.41 1.67 3cfvA1 SER 334 H 0.25 0.70 0.37 -0.55 8.46 9.23 3cfvA1 SER 334 HA 0.41 0.29 0.84 -0.75 4.49 5.27 3cfvA1 SER 334 HB2 0.23 0.00 0.10 -0.04 3.95 4.24 3cfvA1 SER 334 HB3 0.29 -0.03 -0.15 -0.04 3.93 3.99 3cfvA1 SER 335 H 0.20 0.44 0.35 -0.55 8.46 8.90 3cfvA1 SER 335 HA 0.17 0.23 0.74 -0.75 4.49 4.87 3cfvA1 SER 335 HB2 0.13 0.05 0.09 -0.04 3.95 4.19 3cfvA1 SER 335 HB3 0.07 0.02 -0.19 -0.04 3.93 3.79 3cfvA1 GLY 336 H 0.06 0.36 0.24 -0.55 8.43 8.54 3cfvA1 GLY 336 HA2 0.15 0.20 0.40 -0.51 4.01 4.25 3cfvA1 GLY 336 HA3 0.06 0.21 0.74 -0.51 4.01 4.51 3cfvA1 THR 337 H 0.17 0.52 0.18 -0.55 8.28 8.60 3cfvA1 THR 337 HA 0.03 0.04 0.30 -0.75 4.39 4.00 3cfvA1 THR 337 HB 0.09 -0.07 0.08 -0.04 4.32 4.38 3cfvA1 THR 337 HG23 0.04 0.01 0.04 -0.04 1.22 1.27 3cfvA1 ASP 338 H 0.06 0.13 -0.34 -0.55 8.40 7.71 3cfvA1 ASP 338 HA 0.03 0.15 0.35 -0.75 4.63 4.41 3cfvA1 ASP 338 HB2 0.07 0.10 0.08 -0.04 2.71 2.92 3cfvA1 ASP 338 HB3 0.08 -0.04 -0.12 -0.04 2.70 2.58 3cfvA1 ARG 339 H 0.04 0.27 -0.63 -0.55 8.46 7.59 3cfvA1 ARG 339 HA 0.01 -0.01 0.17 -0.75 4.34 3.76 3cfvA1 ARG 339 HB2 -0.04 0.21 -0.10 -0.04 1.90 1.94 3cfvA1 ARG 339 HB3 -0.03 0.05 -0.17 -0.04 1.80 1.61 3cfvA1 ARG 339 HG2 -0.01 -0.20 -0.77 -0.04 1.67 0.66 3cfvA1 ARG 339 HG3 -0.01 0.07 -0.52 -0.04 1.67 1.17 3cfvA1 ARG 339 HD2 -0.08 -0.02 -0.77 -0.04 3.22 2.32 3cfvA1 ARG 339 HD3 -0.07 -0.08 -0.21 -0.04 3.22 2.81 3cfvA1 ARG 340 H 0.09 -0.12 -0.52 -0.55 8.46 7.36 3cfvA1 ARG 340 HA -0.03 0.41 0.92 -0.75 4.34 4.88 3cfvA1 ARG 340 HB2 0.11 -0.16 -0.14 -0.04 1.90 1.66 3cfvA1 ARG 340 HB3 -0.05 0.03 -0.11 -0.04 1.80 1.64 3cfvA1 ARG 340 HG2 0.00 0.19 -0.26 -0.04 1.67 1.56 3cfvA1 ARG 340 HG3 -0.01 -0.06 -0.11 -0.04 1.67 1.44 3cfvA1 ARG 340 HD2 -0.08 -0.02 -0.11 -0.04 3.22 2.97 3cfvA1 ARG 340 HD3 -0.12 0.00 -0.20 -0.04 3.22 2.86 3cfvA1 LEU 341 H 0.05 0.56 0.27 -0.55 8.37 8.70 3cfvA1 LEU 341 HA 0.16 0.25 0.97 -0.75 4.35 4.98 3cfvA1 LEU 341 HB2 0.17 -0.00 -0.05 -0.04 1.64 1.71 3cfvA1 LEU 341 HB3 0.25 -0.07 0.13 -0.04 1.64 1.92 3cfvA1 LEU 341 HG -0.32 0.06 -0.16 -0.04 1.64 1.19 3cfvA1 LEU 341 HD13 -0.29 -0.01 -0.19 -0.04 0.93 0.40 3cfvA1 LEU 341 HD23 -0.07 0.01 -0.34 -0.04 0.89 0.44 3cfvA1 ASN 342 H 0.17 0.59 0.25 -0.55 8.53 8.99 3cfvA1 ASN 342 HA -0.22 0.29 1.03 -0.75 4.76 5.11 3cfvA1 ASN 342 HB2 -0.11 -0.09 0.03 -0.04 2.88 2.67 3cfvA1 ASN 342 HB3 -1.25 0.05 -0.10 -0.04 2.79 1.45 3cfvA1 ASN 342 HD21 -0.71 0.00 -0.26 -0.04 7.03 6.02 3cfvA1 ASN 342 HD22 -0.45 -0.05 -0.17 -0.04 7.74 7.02 3cfvA1 VAL 343 H -0.13 0.82 0.41 -0.55 8.24 8.80 3cfvA1 VAL 343 HA 0.11 0.24 1.17 -0.75 4.13 4.90 3cfvA1 VAL 343 HB 0.30 -0.04 0.15 -0.04 2.12 2.50 3cfvA1 VAL 343 HG13 0.53 -0.00 -0.11 -0.04 0.97 1.35 3cfvA1 VAL 343 HG23 0.33 0.01 -0.14 -0.04 0.95 1.11 3cfvA1 TRP 344 H 0.29 1.08 0.45 -0.55 7.97 9.25 3cfvA1 TRP 344 HA 0.15 0.24 1.12 -0.75 4.62 5.37 3cfvA1 TRP 344 HB2 -0.25 -0.10 -0.01 -0.04 3.23 2.83 3cfvA1 TRP 344 HB3 0.05 0.02 -0.08 -0.04 3.23 3.18 3cfvA1 TRP 344 HD1 -0.17 0.04 -0.38 -0.04 7.22 6.67 3cfvA1 TRP 344 HE1 0.03 -0.03 -0.20 -0.04 10.20 9.96 3cfvA1 TRP 344 HE3 0.33 0.04 -0.35 -0.04 7.59 7.58 3cfvA1 TRP 344 HZ2 0.04 -0.05 -0.20 -0.04 7.44 7.18 3cfvA1 TRP 344 HZ3 0.19 0.12 -0.12 -0.04 7.13 7.28 3cfvA1 TRP 344 HH2 0.07 -0.00 -0.59 -0.04 7.19 6.63 3cfvA1 ASP 345 H 0.38 0.94 0.32 -0.55 8.40 9.49 3cfvA1 ASP 345 HA 0.29 0.20 1.04 -0.75 4.63 5.40 3cfvA1 ASP 345 HB2 0.27 0.05 -0.03 -0.04 2.71 2.96 3cfvA1 ASP 345 HB3 0.22 0.11 0.15 -0.04 2.70 3.14 3cfvA1 LEU 346 H 0.27 0.77 0.25 -0.55 8.37 9.11 3cfvA1 LEU 346 HA 0.24 0.05 0.34 -0.75 4.35 4.22 3cfvA1 LEU 346 HB2 0.21 -0.03 0.16 -0.04 1.64 1.94 3cfvA1 LEU 346 HB3 0.17 -0.03 0.05 -0.04 1.64 1.79 3cfvA1 LEU 346 HG 0.39 0.22 0.03 -0.04 1.64 2.24 3cfvA1 LEU 346 HD13 0.43 -0.01 -0.01 -0.04 0.93 1.30 3cfvA1 LEU 346 HD23 0.46 -0.02 -0.09 -0.04 0.89 1.20 3cfvA1 SER 347 H 0.16 0.12 -0.25 -0.55 8.46 7.94 3cfvA1 SER 347 HA 0.08 0.05 0.30 -0.75 4.49 4.16 3cfvA1 SER 347 HB2 0.08 0.02 0.13 -0.04 3.95 4.14 3cfvA1 SER 347 HB3 0.10 -0.06 0.07 -0.04 3.93 4.00 3cfvA1 LYS 348 H 0.12 0.34 -0.88 -0.55 8.42 7.45 3cfvA1 LYS 348 HA 0.07 0.13 0.79 -0.75 4.32 4.55 3cfvA1 LYS 348 HB2 0.14 0.13 -0.04 -0.04 1.87 2.05 3cfvA1 LYS 348 HB3 0.10 0.03 0.02 -0.04 1.79 1.90 3cfvA1 LYS 348 HG2 0.08 0.00 -0.10 -0.04 1.46 1.41 3cfvA1 LYS 348 HG3 0.11 -0.17 -0.42 -0.04 1.46 0.94 3cfvA1 LYS 348 HD2 0.13 0.04 -0.03 -0.04 1.69 1.78 3cfvA1 LYS 348 HD3 0.09 0.07 -0.01 -0.04 1.68 1.80 3cfvA1 LYS 348 HE2 0.07 -0.04 -0.04 -0.04 2.99 2.93 3cfvA1 LYS 348 HE3 0.11 -0.09 -0.07 -0.04 2.99 2.90 3cfvA1 ILE 349 H 0.02 0.38 0.02 -0.55 8.25 8.13 3cfvA1 ILE 349 HA -0.03 0.05 0.40 -0.75 4.18 3.85 3cfvA1 ILE 349 HB -0.11 0.04 0.19 -0.04 1.89 1.97 3cfvA1 ILE 349 HG12 -0.52 -0.04 0.02 -0.04 1.49 0.91 3cfvA1 ILE 349 HG13 -0.03 0.04 0.13 -0.04 1.21 1.31 3cfvA1 ILE 349 HG23 -0.36 -0.00 -0.13 -0.04 0.93 0.39 3cfvA1 ILE 349 HD13 -0.35 -0.01 0.00 -0.04 0.88 0.48 3cfvA1 GLY 350 H -0.00 0.08 -0.10 -0.55 8.43 7.87 3cfvA1 GLY 350 HA2 0.01 0.18 0.60 -0.51 4.01 4.29 3cfvA1 GLY 350 HA3 0.01 -0.04 0.30 -0.51 4.01 3.77 3cfvA1 GLU 351 H 0.04 0.27 -0.72 -0.55 8.60 7.64 3cfvA1 GLU 351 HA 0.03 -0.02 0.35 -0.75 4.29 3.89 3cfvA1 GLU 351 HB2 0.05 -0.11 -0.02 -0.04 2.09 1.96 3cfvA1 GLU 351 HB3 0.05 0.12 0.02 -0.04 1.99 2.14 3cfvA1 GLU 351 HG2 0.04 0.24 -0.06 -0.04 2.34 2.52 3cfvA1 GLU 351 HG3 0.03 -0.12 0.07 -0.04 2.34 2.28 3cfvA1 GLU 352 H 0.02 0.04 0.19 -0.55 8.60 8.31 3cfvA1 GLU 352 HA 0.02 0.13 0.65 -0.75 4.29 4.34 3cfvA1 GLU 352 HB2 0.02 -0.02 0.07 -0.04 2.09 2.12 3cfvA1 GLU 352 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 3cfvA1 GLU 352 HG2 0.02 -0.03 0.14 -0.04 2.34 2.43 3cfvA1 GLU 352 HG3 0.02 -0.01 -0.11 -0.04 2.34 2.20 3cfvA1 GLN 353 H 0.02 0.25 0.21 -0.55 8.47 8.40 3cfvA1 GLN 353 HA 0.02 0.08 0.67 -0.75 4.36 4.37 3cfvA1 GLN 353 HB2 0.02 -0.08 -0.01 -0.04 2.15 2.05 3cfvA1 GLN 353 HB3 0.03 0.16 -0.20 -0.04 2.02 1.97 3cfvA1 GLN 353 HG2 0.03 -0.02 -0.04 -0.04 2.40 2.33 3cfvA1 GLN 353 HG3 0.03 -0.01 -0.09 -0.04 2.39 2.27 3cfvA1 GLN 353 HE21 0.06 0.19 0.10 -0.04 6.97 7.28 3cfvA1 GLN 353 HE22 0.04 -0.10 0.02 -0.04 7.69 7.61 3cfvA1 SER 354 H 0.01 0.13 0.14 -0.55 8.46 8.20 3cfvA1 SER 354 HA 0.01 0.15 0.53 -0.75 4.49 4.43 3cfvA1 SER 354 HB2 0.00 -0.07 0.20 -0.04 3.95 4.04 3cfvA1 SER 354 HB3 0.00 0.11 0.14 -0.04 3.93 4.14 3cfvA1 ALA 355 H 0.00 0.16 0.20 -0.55 8.40 8.21 3cfvA1 ALA 355 HA 0.01 0.19 0.46 -0.75 4.34 4.24 3cfvA1 ALA 355 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 3cfvA1 GLU 356 H 0.00 0.04 -0.05 -0.55 8.60 8.05 3cfvA1 GLU 356 HA -0.00 0.16 0.47 -0.75 4.29 4.16 3cfvA1 GLU 356 HB2 -0.01 0.10 0.04 -0.04 2.09 2.18 3cfvA1 GLU 356 HB3 -0.01 0.01 0.07 -0.04 1.99 2.03 3cfvA1 GLU 356 HG2 -0.00 -0.16 0.07 -0.04 2.34 2.21 3cfvA1 GLU 356 HG3 -0.01 0.07 -0.10 -0.04 2.34 2.26 3cfvA1 ASP 357 H 0.00 -0.01 -0.42 -0.55 8.40 7.43 3cfvA1 ASP 357 HA 0.00 0.21 0.71 -0.75 4.63 4.79 3cfvA1 ASP 357 HB2 0.01 -0.16 0.06 -0.04 2.71 2.58 3cfvA1 ASP 357 HB3 0.02 0.15 -0.04 -0.04 2.70 2.78 3cfvA1 ALA 358 H 0.01 0.25 -0.20 -0.55 8.40 7.91 3cfvA1 ALA 358 HA 0.03 0.32 0.50 -0.75 4.34 4.43 3cfvA1 ALA 358 HB3 0.02 -0.01 0.04 -0.04 1.41 1.43 3cfvA1 GLU 359 H 0.01 0.14 -0.44 -0.55 8.60 7.76 3cfvA1 GLU 359 HA 0.01 0.06 0.48 -0.75 4.29 4.09 3cfvA1 GLU 359 HB2 -0.00 0.09 0.03 -0.04 2.09 2.16 3cfvA1 GLU 359 HB3 -0.00 -0.02 0.00 -0.04 1.99 1.93 3cfvA1 GLU 359 HG2 0.00 -0.04 0.03 -0.04 2.34 2.29 3cfvA1 GLU 359 HG3 0.00 0.23 0.08 -0.04 2.34 2.61 3cfvA1 ASP 360 H 0.00 0.21 -0.49 -0.55 8.40 7.58 3cfvA1 ASP 360 HA -0.01 0.06 0.54 -0.75 4.63 4.46 3cfvA1 ASP 360 HB2 -0.01 0.18 0.02 -0.04 2.71 2.87 3cfvA1 ASP 360 HB3 -0.03 -0.03 0.08 -0.04 2.70 2.68 3cfvA1 GLY 361 H 0.03 0.18 -0.50 -0.55 8.43 7.59 3cfvA1 GLY 361 HA2 0.06 -0.02 0.22 -0.51 4.01 3.76 3cfvA1 GLY 361 HA3 0.06 0.16 0.82 -0.51 4.01 4.54 3cfvA1 PRO 362 HA 0.10 0.13 0.53 -0.51 4.44 4.69 3cfvA1 PRO 362 HB2 0.24 -0.11 0.08 -0.04 2.28 2.45 3cfvA1 PRO 362 HB3 0.14 0.04 0.20 -0.04 2.02 2.35 3cfvA1 PRO 362 HG2 0.48 -0.10 0.11 -0.04 2.03 2.48 3cfvA1 PRO 362 HG3 0.32 -0.04 0.22 -0.04 2.03 2.49 3cfvA1 PRO 362 HD2 0.20 0.15 0.32 -0.04 3.68 4.31 3cfvA1 PRO 362 HD3 0.15 0.11 0.23 -0.04 3.65 4.10 3cfvA1 PRO 363 HA 0.09 0.12 0.30 -0.51 4.44 4.43 3cfvA1 PRO 363 HB2 0.08 0.11 0.04 -0.04 2.28 2.48 3cfvA1 PRO 363 HB3 0.07 -0.01 0.01 -0.04 2.02 2.05 3cfvA1 PRO 363 HG2 0.09 0.06 0.18 -0.04 2.03 2.32 3cfvA1 PRO 363 HG3 0.07 0.28 0.12 -0.04 2.03 2.45 3cfvA1 PRO 363 HD2 0.11 0.02 0.28 -0.04 3.68 4.05 3cfvA1 PRO 363 HD3 0.08 0.12 0.22 -0.04 3.65 4.03 3cfvA1 GLU 364 H 0.23 0.03 -0.35 -0.55 8.60 7.96 3cfvA1 GLU 364 HA 0.23 0.18 0.52 -0.75 4.29 4.46 3cfvA1 GLU 364 HB2 0.39 -0.00 -0.09 -0.04 2.09 2.35 3cfvA1 GLU 364 HB3 0.19 -0.00 -0.25 -0.04 1.99 1.88 3cfvA1 GLU 364 HG2 0.81 0.03 -0.31 -0.04 2.34 2.83 3cfvA1 GLU 364 HG3 0.53 -0.08 -0.15 -0.04 2.34 2.60 3cfvA1 LEU 365 H 0.28 0.46 -0.36 -0.55 8.37 8.20 3cfvA1 LEU 365 HA -0.03 -0.04 0.62 -0.75 4.35 4.14 3cfvA1 LEU 365 HB2 0.14 -0.09 0.04 -0.04 1.64 1.69 3cfvA1 LEU 365 HB3 0.06 0.24 0.06 -0.04 1.64 1.96 3cfvA1 LEU 365 HG -0.19 -0.01 -0.41 -0.04 1.64 0.99 3cfvA1 LEU 365 HD13 -0.94 -0.02 -0.13 -0.04 0.93 -0.20 3cfvA1 LEU 365 HD23 -0.11 0.01 -0.05 -0.04 0.89 0.70 3cfvA1 LEU 366 H 0.01 0.47 0.44 -0.55 8.37 8.74 3cfvA1 LEU 366 HA 0.11 0.14 0.41 -0.75 4.35 4.26 3cfvA1 LEU 366 HB2 0.21 -0.09 -0.04 -0.04 1.64 1.68 3cfvA1 LEU 366 HB3 0.24 -0.02 -0.05 -0.04 1.64 1.77 3cfvA1 LEU 366 HG 0.21 -0.05 -0.05 -0.04 1.64 1.70 3cfvA1 LEU 366 HD13 0.30 -0.03 -0.12 -0.04 0.93 1.03 3cfvA1 LEU 366 HD23 0.12 0.05 -0.04 -0.04 0.89 0.99 3cfvA1 PHE 367 H -0.01 0.24 0.13 -0.55 8.34 8.15 3cfvA1 PHE 367 HA -0.04 0.14 0.73 -0.75 4.62 4.70 3cfvA1 PHE 367 HB2 0.06 0.15 -0.42 -0.04 3.15 2.90 3cfvA1 PHE 367 HB3 0.12 -0.12 -0.06 -0.04 3.06 2.95 3cfvA1 PHE 367 HD2 0.06 -0.02 -0.20 -0.04 7.28 7.08 3cfvA1 PHE 367 HE2 -0.21 -0.01 -0.11 -0.04 7.38 7.02 3cfvA1 PHE 367 HZ -0.58 -0.03 -0.12 -0.04 7.32 6.55 3cfvA1 ILE 368 H -0.64 0.26 0.11 -0.55 8.25 7.43 3cfvA1 ILE 368 HA -0.19 0.21 1.07 -0.75 4.18 4.52 3cfvA1 ILE 368 HB -0.29 0.02 0.09 -0.04 1.89 1.68 3cfvA1 ILE 368 HG12 -0.31 -0.05 -0.14 -0.04 1.49 0.95 3cfvA1 ILE 368 HG13 -0.26 -0.03 -0.24 -0.04 1.21 0.65 3cfvA1 ILE 368 HG23 -0.17 -0.02 -0.29 -0.04 0.93 0.40 3cfvA1 ILE 368 HD13 -0.16 0.02 -0.07 -0.04 0.88 0.62 3cfvA1 HIS 369 H 0.06 0.93 0.30 -0.55 8.41 9.15 3cfvA1 HIS 369 HA -0.10 0.13 0.74 -0.75 4.63 4.64 3cfvA1 HIS 369 HB2 -0.39 0.06 0.04 -0.04 3.26 2.93 3cfvA1 HIS 369 HB3 -0.12 -0.05 0.24 -0.04 3.20 3.22 3cfvA1 HIS 369 HD2 0.02 0.00 -0.10 -0.04 6.97 6.84 3cfvA1 HIS 369 HE1 -0.52 0.09 -0.07 -0.04 7.75 7.20 3cfvA1 GLY 370 H -0.25 0.25 0.10 -0.55 8.43 7.98 3cfvA1 GLY 370 HA2 -0.40 0.23 0.83 -0.51 4.01 4.16 3cfvA1 GLY 370 HA3 -0.36 0.04 0.30 -0.51 4.01 3.48 3cfvA1 GLY 371 H -1.78 0.07 -0.26 -0.55 8.43 5.91 3cfvA1 GLY 371 HA2 -3.10 0.11 0.37 -0.51 4.01 0.88 3cfvA1 GLY 371 HA3 -1.62 0.01 0.21 -0.51 4.01 2.10 3cfvA1 HIS 372 H -0.45 0.10 -0.19 -0.55 8.41 7.32 3cfvA1 HIS 372 HA -0.18 0.11 0.65 -0.75 4.63 4.45 3cfvA1 HIS 372 HB2 -0.12 0.20 0.01 -0.04 3.26 3.32 3cfvA1 HIS 372 HB3 -0.06 -0.12 -0.01 -0.04 3.20 2.97 3cfvA1 HIS 372 HD2 0.08 -0.03 -0.15 -0.04 6.97 6.82 3cfvA1 HIS 372 HE1 0.12 0.39 -0.55 -0.04 7.75 7.67 3cfvA1 THR 373 H 0.01 0.06 0.13 -0.55 8.28 7.93 3cfvA1 THR 373 HA -0.11 0.26 0.78 -0.75 4.39 4.57 3cfvA1 THR 373 HB -0.03 -0.04 0.10 -0.04 4.32 4.31 3cfvA1 THR 373 HG23 -0.25 0.04 -0.15 -0.04 1.22 0.83 3cfvA1 ALA 374 H 0.07 0.14 -0.04 -0.55 8.40 8.02 3cfvA1 ALA 374 HA 0.07 0.19 0.62 -0.75 4.34 4.46 3cfvA1 ALA 374 HB3 0.19 -0.03 -0.03 -0.04 1.41 1.50 3cfvA1 LYS 375 H 0.03 0.11 0.12 -0.55 8.42 8.12 3cfvA1 LYS 375 HA -0.00 0.10 0.36 -0.75 4.32 4.02 3cfvA1 LYS 375 HB2 -0.02 0.04 0.13 -0.04 1.87 1.98 3cfvA1 LYS 375 HB3 -0.03 -0.06 0.10 -0.04 1.79 1.75 3cfvA1 LYS 375 HG2 -0.09 0.09 -0.65 -0.04 1.46 0.77 3cfvA1 LYS 375 HG3 -0.04 -0.08 -0.33 -0.04 1.46 0.97 3cfvA1 LYS 375 HD2 -0.13 -0.04 -0.04 -0.04 1.69 1.44 3cfvA1 LYS 375 HD3 -0.18 0.00 -0.10 -0.04 1.68 1.36 3cfvA1 LYS 375 HE2 -0.48 0.15 -0.16 -0.04 2.99 2.45 3cfvA1 LYS 375 HE3 -0.39 -0.11 -0.11 -0.04 2.99 2.34 3cfvA1 ILE 376 H -0.01 0.28 0.16 -0.55 8.25 8.13 3cfvA1 ILE 376 HA -0.13 0.14 0.77 -0.75 4.18 4.21 3cfvA1 ILE 376 HB 0.03 -0.14 0.09 -0.04 1.89 1.82 3cfvA1 ILE 376 HG12 -0.46 0.03 -0.18 -0.04 1.49 0.85 3cfvA1 ILE 376 HG13 -0.06 -0.02 -0.10 -0.04 1.21 0.99 3cfvA1 ILE 376 HG23 0.04 0.03 -0.29 -0.04 0.93 0.66 3cfvA1 ILE 376 HD13 0.07 0.04 -0.37 -0.04 0.88 0.58 3cfvA1 SER 377 H -0.04 0.39 0.27 -0.55 8.46 8.53 3cfvA1 SER 377 HA -0.10 -0.01 0.43 -0.75 4.49 4.05 3cfvA1 SER 377 HB2 -0.02 0.08 0.01 -0.04 3.95 3.98 3cfvA1 SER 377 HB3 -0.05 0.14 0.03 -0.04 3.93 4.01 3cfvA1 ASP 378 H 0.04 0.36 0.11 -0.55 8.40 8.36 3cfvA1 ASP 378 HA 0.09 0.10 0.69 -0.75 4.63 4.76 3cfvA1 ASP 378 HB2 0.04 0.29 -0.25 -0.04 2.71 2.76 3cfvA1 ASP 378 HB3 0.04 -0.12 -0.17 -0.04 2.70 2.42 3cfvA1 PHE 379 H -0.07 0.28 0.19 -0.55 8.34 8.18 3cfvA1 PHE 379 HA 0.03 0.29 0.57 -0.75 4.62 4.76 3cfvA1 PHE 379 HB2 0.02 0.03 -0.04 -0.04 3.15 3.12 3cfvA1 PHE 379 HB3 0.10 0.01 -0.14 -0.04 3.06 2.99 3cfvA1 PHE 379 HD2 -0.06 -0.01 -0.39 -0.04 7.28 6.78 3cfvA1 PHE 379 HE2 0.09 -0.01 -0.32 -0.04 7.38 7.10 3cfvA1 PHE 379 HZ 0.26 0.12 -0.40 -0.04 7.32 7.26 3cfvA1 SER 380 H 0.21 0.46 0.20 -0.55 8.46 8.78 3cfvA1 SER 380 HA -0.10 0.11 0.86 -0.75 4.49 4.61 3cfvA1 SER 380 HB2 -0.01 0.27 -0.30 -0.04 3.95 3.87 3cfvA1 SER 380 HB3 -0.03 -0.04 -0.08 -0.04 3.93 3.74 3cfvA1 TRP 381 H 0.37 0.16 0.13 -0.55 7.97 8.08 3cfvA1 TRP 381 HA 0.08 0.13 0.71 -0.75 4.62 4.78 3cfvA1 TRP 381 HB2 0.04 0.01 0.13 -0.04 3.23 3.37 3cfvA1 TRP 381 HB3 -0.03 0.05 -0.00 -0.04 3.23 3.21 3cfvA1 TRP 381 HD1 0.18 -0.03 -0.08 -0.04 7.22 7.25 3cfvA1 TRP 381 HE1 0.38 0.17 -0.30 -0.04 10.20 10.41 3cfvA1 TRP 381 HE3 -0.17 0.06 -0.02 -0.04 7.59 7.42 3cfvA1 TRP 381 HZ2 0.08 -0.02 -0.30 -0.04 7.44 7.16 3cfvA1 TRP 381 HZ3 -0.41 -0.04 -0.03 -0.04 7.13 6.61 3cfvA1 TRP 381 HH2 -0.07 0.01 -0.12 -0.04 7.19 6.97 3cfvA1 ASN 382 H -0.09 0.73 0.34 -0.55 8.53 8.96 3cfvA1 ASN 382 HA -1.13 0.10 0.59 -0.75 4.76 3.56 3cfvA1 ASN 382 HB2 -1.06 0.08 0.05 -0.04 2.88 1.91 3cfvA1 ASN 382 HB3 -0.39 0.13 0.19 -0.04 2.79 2.68 3cfvA1 ASN 382 HD21 -1.23 -0.00 -0.05 -0.04 7.03 5.71 3cfvA1 ASN 382 HD22 -2.49 0.04 -0.09 -0.04 7.74 5.17 3cfvA1 PRO 383 HA -0.07 0.09 0.43 -0.51 4.44 4.38 3cfvA1 PRO 383 HB2 0.04 0.02 0.05 -0.04 2.28 2.35 3cfvA1 PRO 383 HB3 0.06 0.03 0.06 -0.04 2.02 2.13 3cfvA1 PRO 383 HG2 0.09 0.09 -0.06 -0.04 2.03 2.11 3cfvA1 PRO 383 HG3 0.17 0.07 -0.09 -0.04 2.03 2.14 3cfvA1 PRO 383 HD2 -0.16 0.03 0.17 -0.04 3.68 3.69 3cfvA1 PRO 383 HD3 0.03 0.20 0.25 -0.04 3.65 4.09 3cfvA1 ASN 384 H -0.02 -0.05 -0.31 -0.55 8.53 7.60 3cfvA1 ASN 384 HA 0.12 0.23 0.89 -0.75 4.76 5.24 3cfvA1 ASN 384 HB2 0.07 -0.02 -0.05 -0.04 2.88 2.84 3cfvA1 ASN 384 HB3 0.04 -0.03 -0.02 -0.04 2.79 2.73 3cfvA1 ASN 384 HD21 0.06 0.53 -0.14 -0.04 7.03 7.45 3cfvA1 ASN 384 HD22 0.08 -0.02 -0.21 -0.04 7.74 7.54 3cfvA1 GLU 385 H -0.07 -0.00 -0.17 -0.55 8.60 7.81 3cfvA1 GLU 385 HA -0.08 0.25 0.87 -0.75 4.29 4.59 3cfvA1 GLU 385 HB2 -0.19 -0.08 0.04 -0.04 2.09 1.82 3cfvA1 GLU 385 HB3 -0.09 0.06 -0.05 -0.04 1.99 1.87 3cfvA1 GLU 385 HG2 0.09 -0.01 -0.30 -0.04 2.34 2.07 3cfvA1 GLU 385 HG3 -0.01 -0.00 -0.11 -0.04 2.34 2.18 3cfvA1 PRO 386 HA -0.51 -0.01 0.34 -0.51 4.44 3.75 3cfvA1 PRO 386 HB2 0.09 0.03 0.02 -0.04 2.28 2.37 3cfvA1 PRO 386 HB3 -0.28 -0.02 0.02 -0.04 2.02 1.69 3cfvA1 PRO 386 HG2 -0.15 0.03 0.03 -0.04 2.03 1.89 3cfvA1 PRO 386 HG3 -0.78 0.06 -0.02 -0.04 2.03 1.25 3cfvA1 PRO 386 HD2 -0.12 0.10 0.14 -0.04 3.68 3.76 3cfvA1 PRO 386 HD3 -0.29 0.30 -0.11 -0.04 3.65 3.50 3cfvA1 TRP 387 H -0.12 0.10 0.17 -0.55 7.97 7.57 3cfvA1 TRP 387 HA 0.25 -0.04 0.31 -0.75 4.62 4.39 3cfvA1 TRP 387 HB2 -0.10 0.29 -0.07 -0.04 3.23 3.31 3cfvA1 TRP 387 HB3 -0.10 -0.03 0.11 -0.04 3.23 3.17 3cfvA1 TRP 387 HD1 -0.28 0.06 -0.31 -0.04 7.22 6.65 3cfvA1 TRP 387 HE1 -0.39 0.00 -0.10 -0.04 10.20 9.67 3cfvA1 TRP 387 HE3 0.04 0.04 0.00 -0.04 7.59 7.63 3cfvA1 TRP 387 HZ2 -0.14 -0.01 -0.05 -0.04 7.44 7.20 3cfvA1 TRP 387 HZ3 0.17 0.02 -0.07 -0.04 7.13 7.21 3cfvA1 TRP 387 HH2 0.06 -0.01 -0.04 -0.04 7.19 7.16 3cfvA1 VAL 388 H 0.00 0.41 -0.45 -0.55 8.24 7.66 3cfvA1 VAL 388 HA -0.14 0.27 0.79 -0.75 4.13 4.29 3cfvA1 VAL 388 HB -0.28 -0.00 0.13 -0.04 2.12 1.93 3cfvA1 VAL 388 HG13 -0.21 -0.02 -0.21 -0.04 0.97 0.49 3cfvA1 VAL 388 HG23 -0.07 0.02 -0.16 -0.04 0.95 0.70 3cfvA1 ILE 389 H -0.62 0.86 0.44 -0.55 8.25 8.37 3cfvA1 ILE 389 HA -0.17 0.18 1.03 -0.75 4.18 4.46 3cfvA1 ILE 389 HB -2.12 0.03 0.01 -0.04 1.89 -0.23 3cfvA1 ILE 389 HG12 -1.13 -0.02 -0.18 -0.04 1.49 0.12 3cfvA1 ILE 389 HG13 -0.96 0.06 -0.48 -0.04 1.21 -0.20 3cfvA1 ILE 389 HG23 -0.39 -0.02 -0.29 -0.04 0.93 0.19 3cfvA1 ILE 389 HD13 -1.56 -0.02 -0.18 -0.04 0.88 -0.93 3cfvA1 CYS 390 H 0.25 0.50 0.26 -0.55 8.50 8.96 3cfvA1 CYS 390 HA 0.10 0.53 1.12 -0.75 4.58 5.58 3cfvA1 CYS 390 HB2 -0.03 -0.04 -0.04 -0.04 2.97 2.82 3cfvA1 CYS 390 HB3 -0.31 -0.10 0.08 -0.04 2.97 2.60 3cfvA1 SER 391 H 0.35 0.67 0.28 -0.55 8.46 9.21 3cfvA1 SER 391 HA 0.22 0.16 1.14 -0.75 4.49 5.25 3cfvA1 SER 391 HB2 0.10 0.01 -0.07 -0.04 3.95 3.95 3cfvA1 SER 391 HB3 0.34 -0.09 -0.06 -0.04 3.93 4.08 3cfvA1 VAL 392 H 0.07 0.51 0.27 -0.55 8.24 8.54 3cfvA1 VAL 392 HA 0.12 0.44 1.14 -0.75 4.13 5.07 3cfvA1 VAL 392 HB 0.04 0.04 0.05 -0.04 2.12 2.21 3cfvA1 VAL 392 HG13 0.03 -0.00 -0.24 -0.04 0.97 0.72 3cfvA1 VAL 392 HG23 0.03 -0.05 -0.21 -0.04 0.95 0.67 3cfvA1 SER 393 H 0.06 0.61 0.21 -0.55 8.46 8.79 3cfvA1 SER 393 HA -0.07 0.10 1.13 -0.75 4.49 4.89 3cfvA1 SER 393 HB2 0.00 -0.03 -0.16 -0.04 3.95 3.72 3cfvA1 SER 393 HB3 -0.27 0.07 -0.20 -0.04 3.93 3.48 3cfvA1 GLU 394 H 0.00 0.56 0.13 -0.55 8.60 8.75 3cfvA1 GLU 394 HA 0.03 0.13 0.28 -0.75 4.29 3.97 3cfvA1 GLU 394 HB2 0.02 -0.10 0.12 -0.04 2.09 2.09 3cfvA1 GLU 394 HB3 0.03 0.00 0.10 -0.04 1.99 2.09 3cfvA1 GLU 394 HG2 -0.04 0.04 -0.02 -0.04 2.34 2.28 3cfvA1 GLU 394 HG3 -0.05 0.11 -0.03 -0.04 2.34 2.33 3cfvA1 ASP 395 H 0.04 0.03 -0.52 -0.55 8.40 7.40 3cfvA1 ASP 395 HA -0.02 0.25 0.80 -0.75 4.63 4.91 3cfvA1 ASP 395 HB2 -0.12 0.09 0.15 -0.04 2.71 2.79 3cfvA1 ASP 395 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.63 3cfvA1 ASN 396 H 0.04 0.27 -0.33 -0.55 8.53 7.96 3cfvA1 ASN 396 HA 0.03 -0.03 0.21 -0.75 4.76 4.22 3cfvA1 ASN 396 HB2 -0.07 0.29 0.22 -0.04 2.88 3.29 3cfvA1 ASN 396 HB3 -0.08 0.12 0.08 -0.04 2.79 2.87 3cfvA1 ASN 396 HD21 -0.09 0.02 -0.07 -0.04 7.03 6.85 3cfvA1 ASN 396 HD22 -0.15 0.41 -0.23 -0.04 7.74 7.73 3cfvA1 ILE 397 H 0.04 -0.09 -0.51 -0.55 8.25 7.14 3cfvA1 ILE 397 HA 0.01 0.32 0.43 -0.75 4.18 4.18 3cfvA1 ILE 397 HB 0.15 -0.19 0.00 -0.04 1.89 1.81 3cfvA1 ILE 397 HG12 -0.02 0.05 -0.13 -0.04 1.49 1.35 3cfvA1 ILE 397 HG13 -0.04 -0.01 -0.04 -0.04 1.21 1.07 3cfvA1 ILE 397 HG23 0.05 0.05 -0.09 -0.04 0.93 0.90 3cfvA1 ILE 397 HD13 -0.05 0.02 -0.15 -0.04 0.88 0.66 3cfvA1 GLN 399 HA 0.18 -0.05 0.35 -0.75 4.36 4.09 3cfvA1 GLN 399 HB2 0.31 -0.07 0.02 -0.04 2.15 2.37 3cfvA1 GLN 399 HB3 0.28 0.02 -0.08 -0.04 2.02 2.20 3cfvA1 GLN 399 HG2 0.05 0.03 0.06 -0.04 2.40 2.50 3cfvA1 GLN 399 HG3 -0.06 -0.06 -0.12 -0.04 2.39 2.11 3cfvA1 GLN 399 HE21 -0.43 0.07 -0.04 -0.04 6.97 6.53 3cfvA1 GLN 399 HE22 -0.02 0.00 -0.05 -0.04 7.69 7.58 3cfvA1 ILE 400 H 0.20 0.22 0.14 -0.55 8.25 8.26 3cfvA1 ILE 400 HA 0.17 0.33 1.12 -0.75 4.18 5.05 3cfvA1 ILE 400 HB 0.15 0.01 0.11 -0.04 1.89 2.11 3cfvA1 ILE 400 HG12 0.13 -0.01 -0.10 -0.04 1.49 1.48 3cfvA1 ILE 400 HG13 0.08 -0.01 -0.26 -0.04 1.21 0.98 3cfvA1 ILE 400 HG23 0.25 -0.02 -0.21 -0.04 0.93 0.91 3cfvA1 ILE 400 HD13 0.08 -0.01 -0.14 -0.04 0.88 0.76 3cfvA1 TRP 401 H -0.28 0.73 0.35 -0.55 7.97 8.22 3cfvA1 TRP 401 HA 0.05 0.26 0.88 -0.75 4.62 5.06 3cfvA1 TRP 401 HB2 0.05 0.03 0.13 -0.04 3.23 3.41 3cfvA1 TRP 401 HB3 -0.03 -0.03 -0.16 -0.04 3.23 2.96 3cfvA1 TRP 401 HD1 -0.03 0.01 -0.41 -0.04 7.22 6.75 3cfvA1 TRP 401 HE1 -0.17 -0.03 -0.15 -0.04 10.20 9.81 3cfvA1 TRP 401 HE3 0.23 0.02 -0.20 -0.04 7.59 7.60 3cfvA1 TRP 401 HZ2 -0.26 -0.04 -0.14 -0.04 7.44 6.96 3cfvA1 TRP 401 HZ3 -0.22 0.03 -0.10 -0.04 7.13 6.79 3cfvA1 TRP 401 HH2 -0.03 -0.02 -0.15 -0.04 7.19 6.96 3cfvA1 GLN 402 H 0.46 0.69 0.32 -0.55 8.47 9.40 3cfvA1 GLN 402 HA 0.10 0.40 0.66 -0.75 4.36 4.77 3cfvA1 GLN 402 HB2 0.08 0.00 -0.27 -0.04 2.15 1.93 3cfvA1 GLN 402 HB3 0.16 -0.13 0.04 -0.04 2.02 2.05 3cfvA1 GLN 402 HG2 0.18 -0.03 -0.06 -0.04 2.40 2.45 3cfvA1 GLN 402 HG3 0.17 0.07 -0.39 -0.04 2.39 2.20 3cfvA1 GLN 402 HE21 0.10 -0.08 -0.09 -0.04 6.97 6.85 3cfvA1 GLN 402 HE22 0.18 0.43 0.01 -0.04 7.69 8.27 3cfvA1 ALA 404 HA -0.03 -0.11 -0.02 -0.75 4.34 3.43 3cfvA1 ALA 404 HB3 -0.06 0.00 -0.21 -0.04 1.41 1.10 3cfvA1 GLU 405 H -0.14 0.16 0.02 -0.55 8.60 8.10 3cfvA1 GLU 405 HA -1.05 0.07 0.36 -0.75 4.29 2.92 3cfvA1 GLU 405 HB2 -0.13 0.05 0.09 -0.04 2.09 2.06 3cfvA1 GLU 405 HB3 -0.19 0.02 0.06 -0.04 1.99 1.84 3cfvA1 GLU 405 HG2 -0.32 -0.01 -0.10 -0.04 2.34 1.86 3cfvA1 GLU 405 HG3 -0.39 -0.02 0.05 -0.04 2.34 1.94 3cfvA1 ASN 406 H -0.21 0.14 -0.27 -0.55 8.53 7.65 3cfvA1 ASN 406 HA -0.22 0.09 0.32 -0.75 4.76 4.19 3cfvA1 ASN 406 HB2 -0.09 0.01 0.14 -0.04 2.88 2.90 3cfvA1 ASN 406 HB3 -0.11 -0.05 0.06 -0.04 2.79 2.65 3cfvA1 ASN 406 HD21 -0.04 0.19 -0.05 -0.04 7.03 7.09 3cfvA1 ASN 406 HD22 -0.08 -0.12 -0.02 -0.04 7.74 7.47 3cfvA1 ILE 407 H -0.44 0.18 -0.80 -0.55 8.25 6.64 3cfvA1 ILE 407 HA -0.09 0.20 0.94 -0.75 4.18 4.47 3cfvA1 ILE 407 HB -0.13 0.08 0.05 -0.04 1.89 1.85 3cfvA1 ILE 407 HG12 -0.04 -0.02 -0.18 -0.04 1.49 1.21 3cfvA1 ILE 407 HG13 -0.12 -0.07 -0.23 -0.04 1.21 0.75 3cfvA1 ILE 407 HG23 0.07 -0.02 -0.01 -0.04 0.93 0.93 3cfvA1 ILE 407 HD13 0.05 0.04 0.02 -0.04 0.88 0.95 3cfvA1 TYR 408 H -0.76 0.16 0.12 -0.55 8.29 7.26 3cfvA1 TYR 408 HA -0.13 0.21 0.86 -0.75 4.56 4.75 3cfvA1 TYR 408 HB2 -0.44 -0.08 0.06 -0.04 3.06 2.55 3cfvA1 TYR 408 HB3 -0.76 0.03 -0.00 -0.04 2.98 2.21 3cfvA1 TYR 408 HD2 -0.61 0.01 -0.18 -0.04 7.15 6.33 3cfvA1 TYR 408 HE2 -0.37 0.00 -0.13 -0.04 6.85 6.31 3cfvA1 ASN 409 H -0.60 0.41 0.05 -0.55 8.53 7.84 3cfvA1 ASN 409 HA -0.01 0.09 0.33 -0.75 4.76 4.42 3cfvA1 ASN 409 HB2 -0.44 0.06 0.08 -0.04 2.88 2.53 3cfvA1 ASN 409 HB3 -0.24 -0.00 -0.00 -0.04 2.79 2.51 3cfvA1 ASN 409 HD21 -0.03 -0.03 -0.02 -0.04 7.03 6.91 3cfvA1 ASN 409 HD22 -0.12 -0.01 -0.04 -0.04 7.74 7.54