============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 47 rings ring int. center anis. iso. TRP 21 1.040 38.550 24.517 -8.380 -99.200 -91.000 TRP6 21 1.020 39.756 26.576 -8.492 -99.200 -91.000 TRP 23 1.040 43.222 18.340 -9.268 -99.200 -91.000 TRP6 23 1.020 45.399 17.434 -9.270 -99.200 -91.000 PHE 30 1.000 37.030 14.119 -7.691 -99.200 -91.000 PHE 54 1.000 29.472 -0.499 12.882 -99.200 -91.000 HIS 60 0.900 35.083 -9.532 22.154 -99.200 -91.000 PHE 71 1.000 21.713 -9.235 9.756 -99.200 -91.000 TYR 72 0.840 23.122 -6.664 13.874 -99.200 -91.000 TYR 74 0.840 31.383 2.371 8.842 -99.200 -91.000 PHE 77 1.000 25.733 3.317 11.820 -99.200 -91.000 PHE 84 1.000 15.344 6.339 9.007 -99.200 -91.000 PHE 87 1.000 21.674 7.762 14.028 -99.200 -91.000 PHE 103 1.000 20.685 3.374 16.284 -99.200 -91.000 HIS 109 0.900 19.754 -3.950 27.845 -99.200 -91.000 TRP 115 1.040 30.665 -13.855 30.199 -99.200 -91.000 TRP6 115 1.020 31.080 -13.875 27.857 -99.200 -91.000 PHE 123 1.000 28.675 -2.268 30.464 -99.200 -91.000 TRP 125 1.040 31.465 -9.683 24.755 -99.200 -91.000 TRP6 125 1.020 31.666 -11.709 23.531 -99.200 -91.000 TYR 127 0.840 24.153 -3.176 16.991 -99.200 -91.000 PHE 129 1.000 21.991 -13.375 21.401 -99.200 -91.000 TYR 139 0.840 6.331 -11.395 20.982 -99.200 -91.000 TRP 146 1.040 -0.691 -1.388 11.643 -99.200 -91.000 TRP6 146 1.020 0.331 -0.344 9.802 -99.200 -91.000 TYR 154 0.840 4.028 -10.097 11.969 -99.200 -91.000 TYR 155 0.840 10.939 -14.422 15.434 -99.200 -91.000 PHE 164 1.000 3.898 -6.942 20.693 -99.200 -91.000 PHE 166 1.000 1.326 -3.639 18.433 -99.200 -91.000 TYR 168 0.840 8.511 -7.094 12.693 -99.200 -91.000 PHE 194 1.000 23.059 -1.460 11.799 -99.200 -91.000 TRP 199 1.040 9.531 3.721 11.923 -99.200 -91.000 TRP6 199 1.020 8.623 2.300 13.629 -99.200 -91.000 PHE 200 1.000 11.497 2.419 19.416 -99.200 -91.000 TRP 201 1.040 17.758 7.604 17.840 -99.200 -91.000 TRP6 201 1.020 18.274 6.770 19.994 -99.200 -91.000 HIS 212 0.900 16.906 13.362 15.648 -99.200 -91.000 TRP 219 1.040 10.638 15.626 25.194 -99.200 -91.000 TRP6 219 1.020 11.338 14.874 27.315 -99.200 -91.000 TYR 234 0.840 21.409 5.802 27.372 -99.200 -91.000 HIS 249 0.900 11.543 -1.410 38.493 -99.200 -91.000 PHE 261 1.000 26.319 -2.874 25.573 -99.200 -91.000 TYR 262 0.840 24.748 7.866 26.600 -99.200 -91.000 TYR 265 0.840 28.756 1.471 22.584 -99.200 -91.000 PHE 269 1.000 30.935 8.216 18.935 -99.200 -91.000 TYR 280 0.840 18.609 3.397 37.928 -99.200 -91.000 PHE 285 1.000 7.893 8.968 27.924 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkvA1 GLU 33 HA 0.13 -0.11 0.25 -0.75 4.29 3.81 2dkvA1 GLU 33 HB2 0.06 -0.04 0.07 -0.04 2.09 2.14 2dkvA1 GLU 33 HB3 0.05 0.03 -0.04 -0.04 1.99 1.99 2dkvA1 GLU 33 HG2 0.02 -0.04 0.03 -0.04 2.34 2.31 2dkvA1 GLU 33 HG3 0.01 0.12 0.02 -0.04 2.34 2.45 2dkvA1 GLN 34 H -0.06 0.02 0.11 -0.55 8.47 7.99 2dkvA1 GLN 34 HA -0.57 0.27 0.83 -0.75 4.36 4.14 2dkvA1 GLN 34 HB2 -0.30 -0.08 0.07 -0.04 2.15 1.80 2dkvA1 GLN 34 HB3 -0.53 -0.02 0.08 -0.04 2.02 1.52 2dkvA1 GLN 34 HG2 -2.77 0.14 0.07 -0.04 2.40 -0.20 2dkvA1 GLN 34 HG3 -0.77 -0.08 0.04 -0.04 2.39 1.54 2dkvA1 GLN 34 HE21 0.03 -0.02 0.01 -0.04 6.97 6.94 2dkvA1 GLN 34 HE22 0.04 -0.03 0.02 -0.04 7.69 7.68 2dkvA1 CYS 35 H -0.35 0.48 0.15 -0.55 8.50 8.24 2dkvA1 CYS 35 HA -0.10 0.08 0.42 -0.75 4.58 4.23 2dkvA1 CYS 35 HB2 -0.04 0.09 -0.15 -0.04 2.97 2.83 2dkvA1 CYS 35 HB3 -0.04 0.18 -0.61 -0.04 2.97 2.46 2dkvA1 GLY 36 H -0.06 0.69 -0.02 -0.55 8.43 8.49 2dkvA1 GLY 36 HA2 -0.05 0.11 0.22 -0.51 4.01 3.78 2dkvA1 GLY 36 HA3 -0.06 0.10 0.26 -0.51 4.01 3.80 2dkvA1 ALA 37 H -0.08 0.29 0.13 -0.55 8.40 8.19 2dkvA1 ALA 37 HA -0.06 -0.02 0.26 -0.75 4.34 3.76 2dkvA1 ALA 37 HB3 -0.08 0.04 0.18 -0.04 1.41 1.51 2dkvA1 GLN 38 H -0.10 0.21 -0.46 -0.55 8.47 7.57 2dkvA1 GLN 38 HA -0.05 0.02 -0.02 -0.75 4.36 3.55 2dkvA1 GLN 38 HB2 -0.06 0.10 0.13 -0.04 2.15 2.29 2dkvA1 GLN 38 HB3 -0.10 0.03 0.09 -0.04 2.02 1.99 2dkvA1 GLN 38 HG2 -0.02 -0.04 0.14 -0.04 2.40 2.43 2dkvA1 GLN 38 HG3 -0.02 -0.03 0.15 -0.04 2.39 2.45 2dkvA1 GLN 38 HE21 0.05 -0.01 0.04 -0.04 6.97 7.01 2dkvA1 GLN 38 HE22 0.02 -0.04 0.05 -0.04 7.69 7.68 2dkvA1 ALA 39 H -0.09 0.70 0.17 -0.55 8.40 8.64 2dkvA1 ALA 39 HA -0.08 0.24 0.83 -0.75 4.34 4.57 2dkvA1 ALA 39 HB3 -0.13 -0.00 -0.19 -0.04 1.41 1.04 2dkvA1 GLY 40 H -0.05 0.13 -0.09 -0.55 8.43 7.87 2dkvA1 GLY 40 HA2 -0.03 0.03 0.27 -0.51 4.01 3.77 2dkvA1 GLY 40 HA3 -0.03 0.10 0.44 -0.51 4.01 4.01 2dkvA1 GLY 41 H -0.05 0.26 -0.14 -0.55 8.43 7.96 2dkvA1 GLY 41 HA2 -0.04 -0.07 0.19 -0.51 4.01 3.58 2dkvA1 GLY 41 HA3 -0.03 0.08 0.40 -0.51 4.01 3.95 2dkvA1 ALA 42 H -0.05 0.28 -0.67 -0.55 8.40 7.42 2dkvA1 ALA 42 HA -0.03 -0.02 0.33 -0.75 4.34 3.87 2dkvA1 ALA 42 HB3 -0.04 0.03 0.09 -0.04 1.41 1.45 2dkvA1 ARG 43 H -0.02 0.06 0.20 -0.55 8.46 8.15 2dkvA1 ARG 43 HA -0.01 0.10 0.76 -0.75 4.34 4.43 2dkvA1 ARG 43 HB2 -0.01 0.03 0.10 -0.04 1.90 1.98 2dkvA1 ARG 43 HB3 -0.01 0.01 0.12 -0.04 1.80 1.88 2dkvA1 ARG 43 HG2 -0.01 -0.03 0.08 -0.04 1.67 1.67 2dkvA1 ARG 43 HG3 -0.01 0.01 -0.13 -0.04 1.67 1.50 2dkvA1 ARG 43 HD2 -0.01 -0.05 0.00 -0.04 3.22 3.12 2dkvA1 ARG 43 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.19 2dkvA1 CYS 44 H -0.00 0.18 0.01 -0.55 8.50 8.15 2dkvA1 CYS 44 HA -0.00 0.17 0.45 -0.75 4.58 4.44 2dkvA1 CYS 44 HB2 0.00 0.33 0.01 -0.04 2.97 3.27 2dkvA1 CYS 44 HB3 -0.00 0.02 -0.05 -0.04 2.97 2.89 2dkvA1 PRO 45 HA -0.01 0.04 0.50 -0.51 4.44 4.46 2dkvA1 PRO 45 HB2 -0.00 0.01 0.02 -0.04 2.28 2.26 2dkvA1 PRO 45 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 2dkvA1 PRO 45 HG2 -0.00 0.04 0.00 -0.04 2.03 2.03 2dkvA1 PRO 45 HG3 0.00 0.05 0.06 -0.04 2.03 2.10 2dkvA1 PRO 45 HD2 0.00 0.12 0.16 -0.04 3.68 3.92 2dkvA1 PRO 45 HD3 -0.00 0.21 0.17 -0.04 3.65 3.99 2dkvA1 ASN 46 H -0.01 0.11 0.14 -0.55 8.53 8.23 2dkvA1 ASN 46 HA -0.01 0.00 0.30 -0.75 4.76 4.30 2dkvA1 ASN 46 HB2 -0.02 0.14 -0.22 -0.04 2.88 2.74 2dkvA1 ASN 46 HB3 -0.01 0.02 0.15 -0.04 2.79 2.91 2dkvA1 ASN 46 HD21 -0.01 -0.01 0.00 -0.04 7.03 6.98 2dkvA1 ASN 46 HD22 -0.01 0.02 0.02 -0.04 7.74 7.73 2dkvA1 CYS 47 H -0.01 0.06 -0.35 -0.55 8.50 7.66 2dkvA1 CYS 47 HA -0.00 0.00 0.24 -0.75 4.58 4.07 2dkvA1 CYS 47 HB2 -0.01 0.15 -0.26 -0.04 2.97 2.81 2dkvA1 CYS 47 HB3 -0.00 0.09 -0.06 -0.04 2.97 2.95 2dkvA1 LEU 48 H -0.01 0.28 -0.56 -0.55 8.37 7.53 2dkvA1 LEU 48 HA -0.03 0.06 0.42 -0.75 4.35 4.04 2dkvA1 LEU 48 HB2 -0.02 -0.05 -0.06 -0.04 1.64 1.47 2dkvA1 LEU 48 HB3 -0.07 -0.07 -0.03 -0.04 1.64 1.44 2dkvA1 LEU 48 HG -0.04 0.13 -0.12 -0.04 1.64 1.57 2dkvA1 LEU 48 HD13 -0.07 -0.03 -0.16 -0.04 0.93 0.63 2dkvA1 LEU 48 HD23 -0.08 -0.04 -0.17 -0.04 0.89 0.55 2dkvA1 CYS 49 H 0.01 0.20 0.27 -0.55 8.50 8.43 2dkvA1 CYS 49 HA 0.05 0.27 0.54 -0.75 4.58 4.68 2dkvA1 CYS 49 HB2 0.15 -0.10 -0.12 -0.04 2.97 2.87 2dkvA1 CYS 49 HB3 0.12 0.12 -0.32 -0.04 2.97 2.84 2dkvA1 CYS 50 H 0.06 0.40 0.22 -0.55 8.50 8.63 2dkvA1 CYS 50 HA 0.13 0.19 0.63 -0.75 4.58 4.78 2dkvA1 CYS 50 HB2 0.02 0.00 -0.04 -0.04 2.97 2.91 2dkvA1 CYS 50 HB3 0.02 -0.17 0.10 -0.04 2.97 2.88 2dkvA1 SER 51 H 0.29 0.67 0.28 -0.55 8.46 9.15 2dkvA1 SER 51 HA 0.14 0.37 0.33 -0.75 4.49 4.57 2dkvA1 SER 51 HB2 0.03 0.11 0.12 -0.04 3.95 4.16 2dkvA1 SER 51 HB3 0.20 0.17 0.08 -0.04 3.93 4.34 2dkvA1 ARG 52 H 0.07 0.26 0.08 -0.55 8.46 8.32 2dkvA1 ARG 52 HA -0.09 0.25 0.35 -0.75 4.34 4.09 2dkvA1 ARG 52 HB2 -0.06 -0.00 0.15 -0.04 1.90 1.94 2dkvA1 ARG 52 HB3 -0.01 -0.05 0.10 -0.04 1.80 1.81 2dkvA1 ARG 52 HG2 -0.74 -0.00 -0.23 -0.04 1.67 0.66 2dkvA1 ARG 52 HG3 -0.28 0.02 0.08 -0.04 1.67 1.45 2dkvA1 ARG 52 HD2 -0.24 -0.02 -0.06 -0.04 3.22 2.86 2dkvA1 ARG 52 HD3 -0.37 -0.02 -0.03 -0.04 3.22 2.75 2dkvA1 TRP 53 H 0.33 0.04 -0.23 -0.55 7.97 7.56 2dkvA1 TRP 53 HA 0.07 0.18 0.63 -0.75 4.62 4.74 2dkvA1 TRP 53 HB2 0.18 -0.03 -0.01 -0.04 3.23 3.32 2dkvA1 TRP 53 HB3 0.22 0.03 0.08 -0.04 3.23 3.51 2dkvA1 TRP 53 HD1 0.01 -0.01 -0.02 -0.04 7.22 7.16 2dkvA1 TRP 53 HE1 0.00 0.00 -0.04 -0.04 10.20 10.12 2dkvA1 TRP 53 HE3 0.09 0.02 0.04 -0.04 7.59 7.69 2dkvA1 TRP 53 HZ2 0.01 -0.01 -0.02 -0.04 7.44 7.37 2dkvA1 TRP 53 HZ3 0.04 -0.01 0.00 -0.04 7.13 7.12 2dkvA1 TRP 53 HH2 0.02 -0.02 -0.01 -0.04 7.19 7.14 2dkvA1 GLY 54 H 0.13 0.30 -0.52 -0.55 8.43 7.79 2dkvA1 GLY 54 HA2 -0.10 0.10 0.10 -0.51 4.01 3.60 2dkvA1 GLY 54 HA3 -0.25 0.10 0.45 -0.51 4.01 3.81 2dkvA1 TRP 55 H 0.31 -0.00 0.09 -0.55 7.97 7.82 2dkvA1 TRP 55 HA 0.13 0.33 0.99 -0.75 4.62 5.32 2dkvA1 TRP 55 HB2 0.25 -0.10 -0.11 -0.04 3.23 3.22 2dkvA1 TRP 55 HB3 0.25 0.11 -0.02 -0.04 3.23 3.52 2dkvA1 TRP 55 HD1 0.16 -0.16 -0.50 -0.04 7.22 6.68 2dkvA1 TRP 55 HE1 0.13 0.05 -0.12 -0.04 10.20 10.22 2dkvA1 TRP 55 HE3 0.09 0.14 -0.21 -0.04 7.59 7.57 2dkvA1 TRP 55 HZ2 0.06 -0.02 -0.03 -0.04 7.44 7.40 2dkvA1 TRP 55 HZ3 0.05 -0.02 -0.06 -0.04 7.13 7.06 2dkvA1 TRP 55 HH2 0.04 -0.04 -0.02 -0.04 7.19 7.13 2dkvA1 CYS 56 H 0.37 0.52 0.24 -0.55 8.50 9.08 2dkvA1 CYS 56 HA 0.13 0.32 0.65 -0.75 4.58 4.93 2dkvA1 CYS 56 HB2 0.07 0.08 0.15 -0.04 2.97 3.23 2dkvA1 CYS 56 HB3 -0.01 -0.07 -0.05 -0.04 2.97 2.80 2dkvA1 GLY 57 H -0.20 0.58 0.27 -0.55 8.43 8.53 2dkvA1 GLY 57 HA2 -0.57 0.05 0.43 -0.51 4.01 3.42 2dkvA1 GLY 57 HA3 -2.28 -0.04 0.31 -0.51 4.01 1.50 2dkvA1 THR 58 H -0.32 0.02 0.16 -0.55 8.28 7.60 2dkvA1 THR 58 HA -0.03 0.27 0.90 -0.75 4.39 4.77 2dkvA1 THR 58 HB -0.02 0.04 0.09 -0.04 4.32 4.39 2dkvA1 THR 58 HG23 -0.07 0.02 -0.09 -0.04 1.22 1.05 2dkvA1 THR 59 H 0.15 -0.04 -0.02 -0.55 8.28 7.82 2dkvA1 THR 59 HA 0.09 0.21 0.62 -0.75 4.39 4.56 2dkvA1 THR 59 HB 0.12 0.01 0.22 -0.04 4.32 4.63 2dkvA1 THR 59 HG23 0.12 0.02 0.06 -0.04 1.22 1.38 2dkvA1 SER 60 H 0.08 0.21 0.37 -0.55 8.46 8.58 2dkvA1 SER 60 HA 0.07 0.14 0.44 -0.75 4.49 4.39 2dkvA1 SER 60 HB2 0.03 0.02 0.07 -0.04 3.95 4.03 2dkvA1 SER 60 HB3 0.04 0.08 0.13 -0.04 3.93 4.14 2dkvA1 ASP 61 H 0.08 0.04 -0.23 -0.55 8.40 7.74 2dkvA1 ASP 61 HA -0.03 0.11 0.38 -0.75 4.63 4.33 2dkvA1 ASP 61 HB2 -0.27 -0.02 -0.09 -0.04 2.71 2.28 2dkvA1 ASP 61 HB3 -0.23 0.04 -0.00 -0.04 2.70 2.47 2dkvA1 PHE 62 H 0.32 0.24 -0.52 -0.55 8.34 7.83 2dkvA1 PHE 62 HA 0.09 0.04 0.58 -0.75 4.62 4.58 2dkvA1 PHE 62 HB2 0.05 0.07 -0.36 -0.04 3.15 2.86 2dkvA1 PHE 62 HB3 0.07 0.23 -0.21 -0.04 3.06 3.12 2dkvA1 PHE 62 HD2 0.10 0.11 -0.21 -0.04 7.28 7.23 2dkvA1 PHE 62 HE2 0.11 -0.02 -0.25 -0.04 7.38 7.18 2dkvA1 PHE 62 HZ 0.03 0.03 -0.11 -0.04 7.32 7.23 2dkvA1 CYS 63 H 0.17 0.22 0.03 -0.55 8.50 8.38 2dkvA1 CYS 63 HA 0.10 0.09 0.49 -0.75 4.58 4.51 2dkvA1 CYS 63 HB2 0.08 -0.09 0.05 -0.04 2.97 2.97 2dkvA1 CYS 63 HB3 0.06 0.13 0.15 -0.04 2.97 3.27 2dkvA1 GLY 64 H 0.07 0.49 0.00 -0.55 8.43 8.44 2dkvA1 GLY 64 HA2 0.03 0.11 0.62 -0.51 4.01 4.27 2dkvA1 GLY 64 HA3 0.03 -0.05 0.42 -0.51 4.01 3.91 2dkvA1 ASP 65 H 0.02 0.07 0.11 -0.55 8.40 8.05 2dkvA1 ASP 65 HA 0.01 -0.02 0.47 -0.75 4.63 4.34 2dkvA1 ASP 65 HB2 0.02 0.00 0.14 -0.04 2.71 2.84 2dkvA1 ASP 65 HB3 0.03 0.01 0.08 -0.04 2.70 2.78 2dkvA1 GLY 66 H 0.00 0.10 0.15 -0.55 8.43 8.14 2dkvA1 GLY 66 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.79 2dkvA1 GLY 66 HA3 -0.01 0.03 0.47 -0.51 4.01 3.99 2dkvA1 CYS 67 H 0.02 0.57 -0.46 -0.55 8.50 8.09 2dkvA1 CYS 67 HA 0.05 0.08 0.31 -0.75 4.58 4.26 2dkvA1 CYS 67 HB2 0.06 0.03 -0.14 -0.04 2.97 2.88 2dkvA1 CYS 67 HB3 0.03 -0.09 0.01 -0.04 2.97 2.87 2dkvA1 GLN 68 H 0.02 0.75 0.27 -0.55 8.47 8.96 2dkvA1 GLN 68 HA -0.02 0.11 0.64 -0.75 4.36 4.33 2dkvA1 GLN 68 HB2 -0.01 -0.01 -0.01 -0.04 2.15 2.07 2dkvA1 GLN 68 HB3 -0.03 -0.15 0.07 -0.04 2.02 1.87 2dkvA1 GLN 68 HG2 -0.07 -0.01 0.04 -0.04 2.40 2.32 2dkvA1 GLN 68 HG3 -0.04 0.19 -0.15 -0.04 2.39 2.36 2dkvA1 GLN 68 HE21 -0.09 -0.14 -0.10 -0.04 6.97 6.59 2dkvA1 GLN 68 HE22 -0.06 0.30 -0.05 -0.04 7.69 7.83 2dkvA1 SER 69 H 0.02 0.30 0.06 -0.55 8.46 8.29 2dkvA1 SER 69 HA 0.00 0.08 0.66 -0.75 4.49 4.48 2dkvA1 SER 69 HB2 -0.01 0.16 -0.17 -0.04 3.95 3.90 2dkvA1 SER 69 HB3 0.00 -0.06 -0.09 -0.04 3.93 3.74 2dkvA1 GLN 70 H 0.00 0.16 0.12 -0.55 8.47 8.21 2dkvA1 GLN 70 HA 0.01 -0.02 0.21 -0.75 4.36 3.81 2dkvA1 GLN 70 HB2 0.01 0.23 -0.24 -0.04 2.15 2.11 2dkvA1 GLN 70 HB3 0.01 0.33 0.10 -0.04 2.02 2.41 2dkvA1 GLN 70 HG2 0.00 0.09 0.06 -0.04 2.40 2.51 2dkvA1 GLN 70 HG3 0.00 -0.13 -0.04 -0.04 2.39 2.18 2dkvA1 GLN 70 HE21 -0.00 0.31 0.02 -0.04 6.97 7.26 2dkvA1 GLN 70 HE22 0.00 0.39 -0.08 -0.04 7.69 7.97 2dkvA1 CYS 71 H 0.02 -0.01 -0.26 -0.55 8.50 7.70 2dkvA1 CYS 71 HA 0.04 0.15 0.41 -0.75 4.58 4.42 2dkvA1 CYS 71 HB2 0.02 -0.10 -0.03 -0.04 2.97 2.82 2dkvA1 CYS 71 HB3 0.03 0.27 0.08 -0.04 2.97 3.31 2dkvA1 SER 72 H 0.01 -0.08 -0.10 -0.55 8.46 7.74 2dkvA1 SER 72 HA 0.01 0.25 0.81 -0.75 4.49 4.81 2dkvA1 SER 72 HB2 0.01 -0.00 0.12 -0.04 3.95 4.04 2dkvA1 SER 72 HB3 0.01 0.03 -0.05 -0.04 3.93 3.88 2dkvA1 GLY 73 H 0.01 0.17 -0.25 -0.55 8.43 7.81 2dkvA1 GLY 73 HA2 0.00 0.13 0.33 -0.51 4.01 3.96 2dkvA1 GLY 73 HA3 0.00 -0.06 0.37 -0.51 4.01 3.81 2dkvA1 CYS 74 H 0.00 0.10 0.03 -0.55 8.50 8.09 2dkvA1 CYS 74 HA 0.00 0.30 0.62 -0.75 4.58 4.74 2dkvA1 CYS 74 HB2 -0.00 -0.00 0.09 -0.04 2.97 3.01 2dkvA1 CYS 74 HB3 -0.00 0.03 0.10 -0.04 2.97 3.05 2dkvA1 ASP 87 HA 0.00 -0.10 0.17 -0.75 4.63 3.95 2dkvA1 ASP 87 HB2 0.00 -0.06 0.07 -0.04 2.71 2.68 2dkvA1 ASP 87 HB3 0.00 0.01 0.14 -0.04 2.70 2.81 2dkvA1 GLY 88 H -0.01 -0.03 0.02 -0.55 8.43 7.87 2dkvA1 GLY 88 HA2 -0.01 0.29 0.70 -0.51 4.01 4.49 2dkvA1 GLY 88 HA3 -0.02 -0.01 0.35 -0.51 4.01 3.82 2dkvA1 VAL 89 H -0.03 0.23 0.09 -0.55 8.24 7.98 2dkvA1 VAL 89 HA 0.01 0.21 0.27 -0.75 4.13 3.86 2dkvA1 VAL 89 HB -0.00 0.22 0.09 -0.04 2.12 2.38 2dkvA1 VAL 89 HG13 -0.10 -0.02 -0.15 -0.04 0.97 0.66 2dkvA1 VAL 89 HG23 0.04 0.00 0.02 -0.04 0.95 0.97 2dkvA1 GLY 90 H -0.01 0.05 -0.33 -0.55 8.43 7.59 2dkvA1 GLY 90 HA2 0.16 0.20 0.36 -0.51 4.01 4.23 2dkvA1 GLY 90 HA3 0.05 -0.02 0.23 -0.51 4.01 3.76 2dkvA1 SER 91 H 0.04 0.49 -0.44 -0.55 8.46 8.01 2dkvA1 SER 91 HA 0.05 0.01 0.33 -0.75 4.49 4.13 2dkvA1 SER 91 HB2 0.02 0.00 0.00 -0.04 3.95 3.94 2dkvA1 SER 91 HB3 0.02 0.00 -0.03 -0.04 3.93 3.88 2dkvA1 ILE 92 H 0.08 0.27 -0.28 -0.55 8.25 7.77 2dkvA1 ILE 92 HA 0.11 0.13 0.75 -0.75 4.18 4.41 2dkvA1 ILE 92 HB 0.07 -0.05 0.05 -0.04 1.89 1.91 2dkvA1 ILE 92 HG12 0.07 0.05 0.04 -0.04 1.49 1.61 2dkvA1 ILE 92 HG13 0.19 -0.00 -0.34 -0.04 1.21 1.02 2dkvA1 ILE 92 HG23 0.02 -0.03 -0.04 -0.04 0.93 0.85 2dkvA1 ILE 92 HD13 -0.08 0.01 -0.30 -0.04 0.88 0.47 2dkvA1 VAL 93 H 0.18 0.42 -0.15 -0.55 8.24 8.14 2dkvA1 VAL 93 HA 0.11 0.18 0.81 -0.75 4.13 4.48 2dkvA1 VAL 93 HB 0.42 0.04 -0.11 -0.04 2.12 2.42 2dkvA1 VAL 93 HG13 0.40 0.00 0.00 -0.04 0.97 1.33 2dkvA1 VAL 93 HG23 0.09 -0.02 -0.09 -0.04 0.95 0.89 2dkvA1 PRO 94 HA 0.04 0.18 0.65 -0.51 4.44 4.81 2dkvA1 PRO 94 HB2 -0.09 -0.18 -0.01 -0.04 2.28 1.97 2dkvA1 PRO 94 HB3 -0.04 0.01 0.12 -0.04 2.02 2.07 2dkvA1 PRO 94 HG2 -0.03 0.04 0.01 -0.04 2.03 2.02 2dkvA1 PRO 94 HG3 0.02 0.18 -0.05 -0.04 2.03 2.14 2dkvA1 PRO 94 HD2 -0.07 0.00 0.12 -0.04 3.68 3.69 2dkvA1 PRO 94 HD3 0.04 0.38 -0.36 -0.04 3.65 3.66 2dkvA1 ARG 95 H -0.28 0.18 0.17 -0.55 8.46 7.97 2dkvA1 ARG 95 HA -1.50 0.07 0.31 -0.75 4.34 2.46 2dkvA1 ARG 95 HB2 -0.50 0.04 0.15 -0.04 1.90 1.54 2dkvA1 ARG 95 HB3 -0.25 -0.03 0.16 -0.04 1.80 1.63 2dkvA1 ARG 95 HG2 -0.21 0.04 -0.21 -0.04 1.67 1.24 2dkvA1 ARG 95 HG3 -0.36 -0.04 0.03 -0.04 1.67 1.26 2dkvA1 ARG 95 HD2 -0.09 0.02 -0.01 -0.04 3.22 3.10 2dkvA1 ARG 95 HD3 -0.06 0.02 -0.02 -0.04 3.22 3.13 2dkvA1 ASP 96 H -0.18 0.08 -0.15 -0.55 8.40 7.60 2dkvA1 ASP 96 HA -0.12 0.06 0.30 -0.75 4.63 4.11 2dkvA1 ASP 96 HB2 -0.10 0.00 -0.07 -0.04 2.71 2.50 2dkvA1 ASP 96 HB3 -0.09 0.00 0.06 -0.04 2.70 2.63 2dkvA1 LEU 97 H -0.15 0.14 -0.35 -0.55 8.37 7.46 2dkvA1 LEU 97 HA -0.18 0.07 0.37 -0.75 4.35 3.85 2dkvA1 LEU 97 HB2 -0.17 -0.06 0.10 -0.04 1.64 1.46 2dkvA1 LEU 97 HB3 -0.21 0.03 -0.01 -0.04 1.64 1.41 2dkvA1 LEU 97 HG -0.30 0.01 0.01 -0.04 1.64 1.32 2dkvA1 LEU 97 HD13 -0.93 0.03 0.01 -0.04 0.93 -0.01 2dkvA1 LEU 97 HD23 -0.39 -0.00 -0.07 -0.04 0.89 0.38 2dkvA1 PHE 98 H -0.07 0.54 -0.11 -0.55 8.34 8.15 2dkvA1 PHE 98 HA -0.27 0.02 0.37 -0.75 4.62 3.98 2dkvA1 PHE 98 HB2 -0.16 0.04 0.01 -0.04 3.15 2.99 2dkvA1 PHE 98 HB3 -0.37 0.05 0.12 -0.04 3.06 2.82 2dkvA1 PHE 98 HD2 -0.37 0.03 -0.12 -0.04 7.28 6.77 2dkvA1 PHE 98 HE2 -0.38 0.01 -0.11 -0.04 7.38 6.86 2dkvA1 PHE 98 HZ 0.03 0.05 -0.36 -0.04 7.32 7.01 2dkvA1 GLU 99 H -0.03 0.60 -0.19 -0.55 8.60 8.43 2dkvA1 GLU 99 HA -0.11 0.06 0.28 -0.75 4.29 3.76 2dkvA1 GLU 99 HB2 -0.09 0.07 0.04 -0.04 2.09 2.07 2dkvA1 GLU 99 HB3 -0.07 -0.01 -0.03 -0.04 1.99 1.84 2dkvA1 GLU 99 HG2 -0.03 0.14 0.02 -0.04 2.34 2.43 2dkvA1 GLU 99 HG3 -0.05 -0.08 -0.06 -0.04 2.34 2.11 2dkvA1 ARG 100 H -0.14 0.41 -0.22 -0.55 8.46 7.96 2dkvA1 ARG 100 HA -0.13 0.03 0.49 -0.75 4.34 3.99 2dkvA1 ARG 100 HB2 -0.12 0.00 0.13 -0.04 1.90 1.87 2dkvA1 ARG 100 HB3 -0.09 0.00 0.04 -0.04 1.80 1.71 2dkvA1 ARG 100 HG2 -0.08 0.00 0.00 -0.04 1.67 1.55 2dkvA1 ARG 100 HG3 -0.10 0.02 0.03 -0.04 1.67 1.58 2dkvA1 ARG 100 HD2 -0.11 0.02 -0.26 -0.04 3.22 2.84 2dkvA1 ARG 100 HD3 -0.08 0.00 -0.04 -0.04 3.22 3.05 2dkvA1 LEU 101 H -0.21 0.58 -0.11 -0.55 8.37 8.08 2dkvA1 LEU 101 HA -0.00 0.03 0.52 -0.75 4.35 4.15 2dkvA1 LEU 101 HB2 -0.44 0.06 0.14 -0.04 1.64 1.36 2dkvA1 LEU 101 HB3 -0.67 -0.06 0.01 -0.04 1.64 0.88 2dkvA1 LEU 101 HG -0.27 0.17 0.02 -0.04 1.64 1.52 2dkvA1 LEU 101 HD13 -0.44 -0.03 -0.10 -0.04 0.93 0.32 2dkvA1 LEU 101 HD23 0.03 -0.01 -0.03 -0.04 0.89 0.83 2dkvA1 LEU 102 H -0.38 0.60 -0.12 -0.55 8.37 7.92 2dkvA1 LEU 102 HA -0.12 0.07 0.53 -0.75 4.35 4.08 2dkvA1 LEU 102 HB2 -0.60 0.04 0.12 -0.04 1.64 1.15 2dkvA1 LEU 102 HB3 -0.34 -0.03 0.04 -0.04 1.64 1.27 2dkvA1 LEU 102 HG -0.90 0.08 0.00 -0.04 1.64 0.78 2dkvA1 LEU 102 HD13 -1.25 -0.02 -0.10 -0.04 0.93 -0.48 2dkvA1 LEU 102 HD23 -0.29 -0.01 -0.27 -0.04 0.89 0.28 2dkvA1 LEU 103 H -0.11 0.41 -0.22 -0.55 8.37 7.91 2dkvA1 LEU 103 HA -0.24 0.21 0.17 -0.75 4.35 3.74 2dkvA1 LEU 103 HB2 -0.15 0.32 0.12 -0.04 1.64 1.89 2dkvA1 LEU 103 HB3 -0.24 0.02 0.18 -0.04 1.64 1.56 2dkvA1 LEU 103 HG -0.76 -0.08 -0.15 -0.04 1.64 0.61 2dkvA1 LEU 103 HD13 -0.20 -0.01 0.06 -0.04 0.93 0.73 2dkvA1 LEU 103 HD23 -0.10 -0.01 0.01 -0.04 0.89 0.75 2dkvA1 HIS 104 H -0.33 0.57 0.09 -0.55 8.41 8.20 2dkvA1 HIS 104 HA -0.43 0.14 0.86 -0.75 4.63 4.44 2dkvA1 HIS 104 HB2 -1.91 0.13 -0.00 -0.04 3.26 1.44 2dkvA1 HIS 104 HB3 -2.17 -0.11 0.13 -0.04 3.20 1.00 2dkvA1 HIS 104 HD2 -0.52 0.06 -0.13 -0.04 6.97 6.34 2dkvA1 HIS 104 HE1 0.01 -0.08 -0.07 -0.04 7.75 7.58 2dkvA1 ARG 105 H -0.15 0.36 -0.31 -0.55 8.46 7.81 2dkvA1 ARG 105 HA 0.04 0.08 0.06 -0.75 4.34 3.77 2dkvA1 ARG 105 HB2 0.18 0.22 -0.04 -0.04 1.90 2.21 2dkvA1 ARG 105 HB3 0.02 0.09 -0.03 -0.04 1.80 1.84 2dkvA1 ARG 105 HG2 -0.04 0.09 0.00 -0.04 1.67 1.69 2dkvA1 ARG 105 HG3 0.10 -0.14 -0.23 -0.04 1.67 1.36 2dkvA1 ARG 105 HD2 0.15 -0.02 -0.02 -0.04 3.22 3.28 2dkvA1 ARG 105 HD3 -0.15 0.03 -0.00 -0.04 3.22 3.05 2dkvA1 ASN 106 H -0.06 0.15 -0.38 -0.55 8.53 7.69 2dkvA1 ASN 106 HA 0.05 0.11 0.62 -0.75 4.76 4.78 2dkvA1 ASN 106 HB2 -0.01 0.06 0.05 -0.04 2.88 2.94 2dkvA1 ASN 106 HB3 0.03 -0.01 0.15 -0.04 2.79 2.91 2dkvA1 ASN 106 HD21 0.08 0.02 -0.07 -0.04 7.03 7.02 2dkvA1 ASN 106 HD22 0.02 0.03 -0.01 -0.04 7.74 7.74 2dkvA1 ASP 107 H -0.03 0.51 -0.45 -0.55 8.40 7.89 2dkvA1 ASP 107 HA 0.07 -0.04 0.47 -0.75 4.63 4.38 2dkvA1 ASP 107 HB2 -0.02 0.22 0.15 -0.04 2.71 3.02 2dkvA1 ASP 107 HB3 0.25 -0.01 0.01 -0.04 2.70 2.91 2dkvA1 GLY 108 H 0.09 0.09 0.20 -0.55 8.43 8.26 2dkvA1 GLY 108 HA2 0.04 0.12 0.41 -0.51 4.01 4.08 2dkvA1 GLY 108 HA3 0.06 -0.03 0.35 -0.51 4.01 3.88 2dkvA1 ALA 109 H 0.13 -0.01 -0.31 -0.55 8.40 7.66 2dkvA1 ALA 109 HA 0.03 0.14 0.59 -0.75 4.34 4.35 2dkvA1 ALA 109 HB3 0.08 -0.01 0.05 -0.04 1.41 1.48 2dkvA1 CYS 110 H 0.07 0.64 -0.34 -0.55 8.50 8.33 2dkvA1 CYS 110 HA -0.17 0.11 0.82 -0.75 4.58 4.59 2dkvA1 CYS 110 HB2 0.05 0.15 0.20 -0.04 2.97 3.34 2dkvA1 CYS 110 HB3 -0.02 0.11 0.19 -0.04 2.97 3.21 2dkvA1 PRO 111 HA -0.05 0.07 0.41 -0.51 4.44 4.36 2dkvA1 PRO 111 HB2 -0.03 -0.08 0.13 -0.04 2.28 2.26 2dkvA1 PRO 111 HB3 -0.01 -0.02 0.13 -0.04 2.02 2.07 2dkvA1 PRO 111 HG2 0.06 -0.02 0.11 -0.04 2.03 2.14 2dkvA1 PRO 111 HG3 -0.03 0.02 0.09 -0.04 2.03 2.08 2dkvA1 PRO 111 HD2 -1.01 0.13 0.16 -0.04 3.68 2.92 2dkvA1 PRO 111 HD3 -0.37 0.34 0.34 -0.04 3.65 3.92 2dkvA1 ALA 112 H -0.11 0.68 -0.08 -0.55 8.40 8.35 2dkvA1 ALA 112 HA -0.12 0.07 0.43 -0.75 4.34 3.96 2dkvA1 ALA 112 HB3 0.03 -0.04 -0.28 -0.04 1.41 1.08 2dkvA1 ARG 113 H 0.00 0.52 -0.56 -0.55 8.46 7.87 2dkvA1 ARG 113 HA 0.08 -0.00 0.33 -0.75 4.34 3.99 2dkvA1 ARG 113 HB2 0.04 -0.09 -0.08 -0.04 1.90 1.73 2dkvA1 ARG 113 HB3 0.03 0.35 0.05 -0.04 1.80 2.19 2dkvA1 ARG 113 HG2 0.01 0.08 0.03 -0.04 1.67 1.74 2dkvA1 ARG 113 HG3 0.03 -0.15 -0.04 -0.04 1.67 1.46 2dkvA1 ARG 113 HD2 0.03 -0.15 -0.04 -0.04 3.22 3.02 2dkvA1 ARG 113 HD3 0.02 0.25 0.00 -0.04 3.22 3.45 2dkvA1 GLY 114 H 0.10 0.10 0.09 -0.55 8.43 8.17 2dkvA1 GLY 114 HA2 0.09 -0.06 0.29 -0.51 4.01 3.81 2dkvA1 GLY 114 HA3 0.08 0.11 0.38 -0.51 4.01 4.06 2dkvA1 PHE 115 H 0.19 0.62 -0.25 -0.55 8.34 8.34 2dkvA1 PHE 115 HA -0.03 0.02 0.35 -0.75 4.62 4.21 2dkvA1 PHE 115 HB2 -0.14 0.12 0.00 -0.04 3.15 3.09 2dkvA1 PHE 115 HB3 -0.38 0.06 0.08 -0.04 3.06 2.78 2dkvA1 PHE 115 HD2 -0.85 0.03 -0.10 -0.04 7.28 6.31 2dkvA1 PHE 115 HE2 -0.17 -0.01 -0.30 -0.04 7.38 6.85 2dkvA1 PHE 115 HZ -0.06 -0.06 -0.73 -0.04 7.32 6.43 2dkvA1 TYR 116 H 0.28 0.23 -0.05 -0.55 8.29 8.20 2dkvA1 TYR 116 HA 0.07 0.04 0.64 -0.75 4.56 4.54 2dkvA1 TYR 116 HB2 0.24 0.06 0.13 -0.04 3.06 3.45 2dkvA1 TYR 116 HB3 0.39 -0.02 -0.04 -0.04 2.98 3.27 2dkvA1 TYR 116 HD2 -0.02 0.06 -0.03 -0.04 7.15 7.12 2dkvA1 TYR 116 HE2 0.03 0.05 -0.19 -0.04 6.85 6.70 2dkvA1 THR 117 H 0.19 0.19 0.19 -0.55 8.28 8.31 2dkvA1 THR 117 HA 0.23 0.21 0.42 -0.75 4.39 4.50 2dkvA1 THR 117 HB 0.06 -0.11 0.09 -0.04 4.32 4.32 2dkvA1 THR 117 HG23 0.06 0.10 -0.08 -0.04 1.22 1.26 2dkvA1 TYR 118 H 0.12 0.25 0.14 -0.55 8.29 8.25 2dkvA1 TYR 118 HA -1.09 0.14 0.55 -0.75 4.56 3.40 2dkvA1 TYR 118 HB2 -0.36 0.10 0.14 -0.04 3.06 2.90 2dkvA1 TYR 118 HB3 -0.19 -0.03 0.08 -0.04 2.98 2.80 2dkvA1 TYR 118 HD2 -0.84 0.02 -0.02 -0.04 7.15 6.28 2dkvA1 TYR 118 HE2 -0.08 0.09 -0.03 -0.04 6.85 6.79 2dkvA1 GLU 119 H -0.02 0.11 -0.17 -0.55 8.60 7.97 2dkvA1 GLU 119 HA -0.22 0.09 0.37 -0.75 4.29 3.78 2dkvA1 GLU 119 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.08 2dkvA1 GLU 119 HB3 -0.06 0.06 -0.00 -0.04 1.99 1.95 2dkvA1 GLU 119 HG2 -0.01 0.07 0.02 -0.04 2.34 2.37 2dkvA1 GLU 119 HG3 -0.03 0.02 0.01 -0.04 2.34 2.29 2dkvA1 ALA 120 H -0.02 0.08 -0.23 -0.55 8.40 7.68 2dkvA1 ALA 120 HA -0.02 0.02 0.45 -0.75 4.34 4.04 2dkvA1 ALA 120 HB3 0.16 0.05 -0.10 -0.04 1.41 1.47 2dkvA1 PHE 121 H -0.21 0.46 -0.23 -0.55 8.34 7.81 2dkvA1 PHE 121 HA -1.12 0.03 0.36 -0.75 4.62 3.14 2dkvA1 PHE 121 HB2 -1.05 0.04 0.03 -0.04 3.15 2.13 2dkvA1 PHE 121 HB3 -0.81 0.06 0.17 -0.04 3.06 2.43 2dkvA1 PHE 121 HD2 -0.72 -0.01 -0.06 -0.04 7.28 6.45 2dkvA1 PHE 121 HE2 -0.06 0.03 -0.10 -0.04 7.38 7.20 2dkvA1 PHE 121 HZ 0.22 0.02 -0.09 -0.04 7.32 7.43 2dkvA1 LEU 122 H -0.48 0.59 -0.06 -0.55 8.37 7.87 2dkvA1 LEU 122 HA -0.56 0.02 0.45 -0.75 4.35 3.50 2dkvA1 LEU 122 HB2 -0.40 0.06 0.14 -0.04 1.64 1.40 2dkvA1 LEU 122 HB3 -0.30 -0.04 -0.03 -0.04 1.64 1.24 2dkvA1 LEU 122 HG -1.21 0.14 0.05 -0.04 1.64 0.58 2dkvA1 LEU 122 HD13 -0.36 -0.02 -0.01 -0.04 0.93 0.50 2dkvA1 LEU 122 HD23 -0.28 -0.01 -0.04 -0.04 0.89 0.52 2dkvA1 ALA 123 H -0.22 0.59 -0.10 -0.55 8.40 8.13 2dkvA1 ALA 123 HA -0.12 0.02 0.51 -0.75 4.34 4.00 2dkvA1 ALA 123 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.37 2dkvA1 ALA 124 H -0.15 0.58 -0.12 -0.55 8.40 8.16 2dkvA1 ALA 124 HA 0.03 0.05 0.53 -0.75 4.34 4.20 2dkvA1 ALA 124 HB3 0.02 0.03 0.03 -0.04 1.41 1.45 2dkvA1 ALA 125 H -0.40 0.57 -0.14 -0.55 8.40 7.89 2dkvA1 ALA 125 HA -0.15 0.04 0.30 -0.75 4.34 3.77 2dkvA1 ALA 125 HB3 -0.42 0.01 0.06 -0.04 1.41 1.02 2dkvA1 ALA 126 H -0.15 0.47 -0.31 -0.55 8.40 7.86 2dkvA1 ALA 126 HA -0.06 -0.04 0.34 -0.75 4.34 3.82 2dkvA1 ALA 126 HB3 -0.08 0.04 0.10 -0.04 1.41 1.43 2dkvA1 ALA 127 H -0.04 0.39 -0.52 -0.55 8.40 7.69 2dkvA1 ALA 127 HA -0.16 0.05 0.56 -0.75 4.34 4.03 2dkvA1 ALA 127 HB3 -0.21 0.03 0.12 -0.04 1.41 1.32 2dkvA1 PHE 128 H 0.06 0.67 -0.51 -0.55 8.34 8.00 2dkvA1 PHE 128 HA -0.01 0.11 0.79 -0.75 4.62 4.75 2dkvA1 PHE 128 HB2 -0.09 0.03 0.12 -0.04 3.15 3.17 2dkvA1 PHE 128 HB3 -0.01 -0.15 0.12 -0.04 3.06 2.98 2dkvA1 PHE 128 HD2 -0.03 0.07 -0.08 -0.04 7.28 7.20 2dkvA1 PHE 128 HE2 0.10 -0.03 -0.04 -0.04 7.38 7.37 2dkvA1 PHE 128 HZ 0.19 0.01 -0.07 -0.04 7.32 7.41 2dkvA1 PRO 129 HA 0.04 0.11 0.35 -0.51 4.44 4.42 2dkvA1 PRO 129 HB2 0.01 -0.00 -0.01 -0.04 2.28 2.23 2dkvA1 PRO 129 HB3 -0.00 0.04 0.09 -0.04 2.02 2.10 2dkvA1 PRO 129 HG2 0.00 -0.05 0.03 -0.04 2.03 1.97 2dkvA1 PRO 129 HG3 -0.02 0.04 0.03 -0.04 2.03 2.04 2dkvA1 PRO 129 HD2 -0.05 0.15 -0.05 -0.04 3.68 3.69 2dkvA1 PRO 129 HD3 -0.05 0.35 -0.20 -0.04 3.65 3.72 2dkvA1 ALA 130 H 0.06 0.09 -0.35 -0.55 8.40 7.65 2dkvA1 ALA 130 HA 0.06 0.10 0.31 -0.75 4.34 4.06 2dkvA1 ALA 130 HB3 -0.01 -0.01 -0.02 -0.04 1.41 1.33 2dkvA1 PHE 131 H 0.17 0.46 -0.25 -0.55 8.34 8.17 2dkvA1 PHE 131 HA 0.05 -0.07 0.44 -0.75 4.62 4.29 2dkvA1 PHE 131 HB2 -0.07 -0.04 0.08 -0.04 3.15 3.08 2dkvA1 PHE 131 HB3 -0.08 0.24 0.16 -0.04 3.06 3.34 2dkvA1 PHE 131 HD2 -0.10 -0.01 -0.10 -0.04 7.28 7.03 2dkvA1 PHE 131 HE2 -0.45 -0.01 -0.11 -0.04 7.38 6.77 2dkvA1 PHE 131 HZ -0.34 -0.01 -0.06 -0.04 7.32 6.87 2dkvA1 GLY 132 H -0.36 0.11 0.20 -0.55 8.43 7.84 2dkvA1 GLY 132 HA2 -0.30 0.06 0.41 -0.51 4.01 3.66 2dkvA1 GLY 132 HA3 -0.43 0.02 0.46 -0.51 4.01 3.55 2dkvA1 GLY 133 H -0.01 0.38 -0.37 -0.55 8.43 7.89 2dkvA1 GLY 133 HA2 -0.01 0.08 0.56 -0.51 4.01 4.13 2dkvA1 GLY 133 HA3 0.01 0.15 0.21 -0.51 4.01 3.87 2dkvA1 THR 134 H 0.04 0.07 0.04 -0.55 8.28 7.89 2dkvA1 THR 134 HA 0.06 0.13 0.93 -0.75 4.39 4.76 2dkvA1 THR 134 HB 0.18 -0.04 0.10 -0.04 4.32 4.52 2dkvA1 THR 134 HG23 0.05 -0.01 -0.06 -0.04 1.22 1.15 2dkvA1 GLY 135 H 0.03 0.10 0.11 -0.55 8.43 8.12 2dkvA1 GLY 135 HA2 0.01 0.00 0.34 -0.51 4.01 3.85 2dkvA1 GLY 135 HA3 0.01 0.13 0.53 -0.51 4.01 4.17 2dkvA1 ASN 136 H 0.00 0.08 0.15 -0.55 8.53 8.22 2dkvA1 ASN 136 HA 0.00 0.20 0.47 -0.75 4.76 4.68 2dkvA1 ASN 136 HB2 0.00 -0.05 0.19 -0.04 2.88 2.98 2dkvA1 ASN 136 HB3 0.00 0.07 0.12 -0.04 2.79 2.94 2dkvA1 ASN 136 HD21 0.01 0.04 0.03 -0.04 7.03 7.07 2dkvA1 ASN 136 HD22 0.00 0.06 0.05 -0.04 7.74 7.81 2dkvA1 THR 137 H 0.00 0.15 0.16 -0.55 8.28 8.04 2dkvA1 THR 137 HA -0.00 0.18 0.24 -0.75 4.39 4.05 2dkvA1 THR 137 HB 0.01 -0.05 0.15 -0.04 4.32 4.38 2dkvA1 THR 137 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 2dkvA1 GLU 138 H 0.00 0.06 -0.05 -0.55 8.60 8.06 2dkvA1 GLU 138 HA -0.01 0.16 0.45 -0.75 4.29 4.13 2dkvA1 GLU 138 HB2 0.01 0.03 0.12 -0.04 2.09 2.20 2dkvA1 GLU 138 HB3 0.00 -0.06 0.05 -0.04 1.99 1.94 2dkvA1 GLU 138 HG2 -0.00 0.04 -0.18 -0.04 2.34 2.16 2dkvA1 GLU 138 HG3 0.00 0.06 0.06 -0.04 2.34 2.42 2dkvA1 THR 139 H -0.00 0.03 -0.35 -0.55 8.28 7.40 2dkvA1 THR 139 HA 0.01 0.08 0.42 -0.75 4.39 4.14 2dkvA1 THR 139 HB 0.00 0.09 0.10 -0.04 4.32 4.47 2dkvA1 THR 139 HG23 0.01 0.06 -0.03 -0.04 1.22 1.21 2dkvA1 ARG 140 H -0.03 0.40 -0.26 -0.55 8.46 8.02 2dkvA1 ARG 140 HA -0.07 -0.03 0.41 -0.75 4.34 3.89 2dkvA1 ARG 140 HB2 -0.03 0.06 0.10 -0.04 1.90 1.98 2dkvA1 ARG 140 HB3 -0.07 0.06 -0.07 -0.04 1.80 1.69 2dkvA1 ARG 140 HG2 -0.03 -0.26 -0.50 -0.04 1.67 0.83 2dkvA1 ARG 140 HG3 -0.02 0.19 -0.36 -0.04 1.67 1.45 2dkvA1 ARG 140 HD2 -0.01 -0.13 -0.23 -0.04 3.22 2.81 2dkvA1 ARG 140 HD3 -0.01 0.16 -0.16 -0.04 3.22 3.17 2dkvA1 LYS 141 H -0.10 0.59 -0.03 -0.55 8.42 8.33 2dkvA1 LYS 141 HA -0.47 0.03 0.43 -0.75 4.32 3.56 2dkvA1 LYS 141 HB2 -0.16 0.07 0.14 -0.04 1.87 1.88 2dkvA1 LYS 141 HB3 -0.59 -0.01 0.02 -0.04 1.79 1.17 2dkvA1 LYS 141 HG2 0.17 0.08 0.10 -0.04 1.46 1.76 2dkvA1 LYS 141 HG3 -0.00 0.06 0.10 -0.04 1.46 1.58 2dkvA1 LYS 141 HD2 0.04 -0.13 -0.05 -0.04 1.69 1.51 2dkvA1 LYS 141 HD3 0.19 0.19 0.06 -0.04 1.68 2.07 2dkvA1 LYS 141 HE2 0.17 0.08 0.08 -0.04 2.99 3.28 2dkvA1 LYS 141 HE3 0.07 -0.11 -0.02 -0.04 2.99 2.89 2dkvA1 ARG 142 H -0.12 0.52 -0.20 -0.55 8.46 8.11 2dkvA1 ARG 142 HA -0.06 0.00 0.43 -0.75 4.34 3.96 2dkvA1 ARG 142 HB2 0.01 0.06 0.11 -0.04 1.90 2.03 2dkvA1 ARG 142 HB3 0.04 0.11 0.12 -0.04 1.80 2.03 2dkvA1 ARG 142 HG2 0.22 -0.04 -0.15 -0.04 1.67 1.65 2dkvA1 ARG 142 HG3 0.23 -0.04 0.06 -0.04 1.67 1.87 2dkvA1 ARG 142 HD2 0.10 0.04 -0.02 -0.04 3.22 3.30 2dkvA1 ARG 142 HD3 0.20 0.01 -0.05 -0.04 3.22 3.34 2dkvA1 GLU 143 H -0.02 0.68 -0.11 -0.55 8.60 8.61 2dkvA1 GLU 143 HA 0.27 0.01 0.54 -0.75 4.29 4.36 2dkvA1 GLU 143 HB2 0.09 0.08 0.12 -0.04 2.09 2.33 2dkvA1 GLU 143 HB3 -0.16 0.15 0.20 -0.04 1.99 2.13 2dkvA1 GLU 143 HG2 -0.47 -0.01 -0.23 -0.04 2.34 1.59 2dkvA1 GLU 143 HG3 0.57 -0.04 -0.01 -0.04 2.34 2.82 2dkvA1 VAL 144 H -0.20 0.53 -0.15 -0.55 8.24 7.88 2dkvA1 VAL 144 HA 0.08 -0.02 0.40 -0.75 4.13 3.84 2dkvA1 VAL 144 HB -0.21 0.16 0.13 -0.04 2.12 2.16 2dkvA1 VAL 144 HG13 0.33 -0.02 -0.13 -0.04 0.97 1.11 2dkvA1 VAL 144 HG23 -0.16 0.05 0.02 -0.04 0.95 0.82 2dkvA1 ALA 145 H -0.24 0.74 -0.04 -0.55 8.40 8.31 2dkvA1 ALA 145 HA 0.31 -0.01 0.37 -0.75 4.34 4.26 2dkvA1 ALA 145 HB3 0.11 0.03 0.00 -0.04 1.41 1.51 2dkvA1 ALA 146 H 0.28 0.65 -0.23 -0.55 8.40 8.56 2dkvA1 ALA 146 HA 0.24 -0.02 0.47 -0.75 4.34 4.28 2dkvA1 ALA 146 HB3 0.41 0.02 0.13 -0.04 1.41 1.94 2dkvA1 PHE 147 H 0.05 0.68 -0.09 -0.55 8.34 8.44 2dkvA1 PHE 147 HA -1.34 -0.01 0.38 -0.75 4.62 2.91 2dkvA1 PHE 147 HB2 -1.32 -0.01 0.07 -0.04 3.15 1.85 2dkvA1 PHE 147 HB3 -0.12 0.10 0.17 -0.04 3.06 3.18 2dkvA1 PHE 147 HD2 -0.59 0.02 -0.12 -0.04 7.28 6.54 2dkvA1 PHE 147 HE2 0.12 0.04 -0.29 -0.04 7.38 7.21 2dkvA1 PHE 147 HZ 0.13 -0.03 -0.11 -0.04 7.32 7.27 2dkvA1 LEU 148 H 0.25 0.76 -0.04 -0.55 8.37 8.79 2dkvA1 LEU 148 HA 0.03 -0.02 0.45 -0.75 4.35 4.06 2dkvA1 LEU 148 HB2 0.08 0.12 0.09 -0.04 1.64 1.89 2dkvA1 LEU 148 HB3 -0.18 -0.04 -0.03 -0.04 1.64 1.35 2dkvA1 LEU 148 HG 0.24 0.11 0.02 -0.04 1.64 1.97 2dkvA1 LEU 148 HD13 -0.23 -0.01 -0.09 -0.04 0.93 0.56 2dkvA1 LEU 148 HD23 -0.08 -0.02 -0.07 -0.04 0.89 0.68 2dkvA1 GLY 149 H 0.34 0.55 -0.35 -0.55 8.43 8.43 2dkvA1 GLY 149 HA2 0.29 -0.04 0.29 -0.51 4.01 4.05 2dkvA1 GLY 149 HA3 0.36 0.06 0.31 -0.51 4.01 4.23 2dkvA1 GLN 150 H 0.14 0.60 -0.06 -0.55 8.47 8.60 2dkvA1 GLN 150 HA 0.10 -0.02 0.43 -0.75 4.36 4.12 2dkvA1 GLN 150 HB2 0.07 0.10 0.16 -0.04 2.15 2.44 2dkvA1 GLN 150 HB3 0.06 -0.02 -0.01 -0.04 2.02 2.01 2dkvA1 GLN 150 HG2 0.18 0.08 0.09 -0.04 2.40 2.71 2dkvA1 GLN 150 HG3 0.28 -0.04 -0.03 -0.04 2.39 2.57 2dkvA1 GLN 150 HE21 -0.70 -0.09 -0.06 -0.04 6.97 6.08 2dkvA1 GLN 150 HE22 -1.43 0.03 -0.03 -0.04 7.69 6.21 2dkvA1 THR 151 H -0.25 0.56 -0.05 -0.55 8.28 7.99 2dkvA1 THR 151 HA -0.26 0.21 0.51 -0.75 4.39 4.09 2dkvA1 THR 151 HB -0.49 -0.08 0.02 -0.04 4.32 3.73 2dkvA1 THR 151 HG23 -0.69 -0.01 -0.14 -0.04 1.22 0.34 2dkvA1 SER 152 H -0.12 0.61 -0.26 -0.55 8.46 8.14 2dkvA1 SER 152 HA -0.29 -0.13 0.40 -0.75 4.49 3.72 2dkvA1 SER 152 HB2 -0.85 0.15 0.15 -0.04 3.95 3.36 2dkvA1 SER 152 HB3 -1.49 -0.16 0.01 -0.04 3.93 2.26 2dkvA1 HIS 153 H -0.09 0.49 -0.21 -0.55 8.41 8.06 2dkvA1 HIS 153 HA 0.19 -0.03 0.40 -0.75 4.63 4.45 2dkvA1 HIS 153 HB2 0.23 0.00 0.06 -0.04 3.26 3.52 2dkvA1 HIS 153 HB3 0.04 0.00 0.15 -0.04 3.20 3.35 2dkvA1 HIS 153 HD2 0.02 0.00 -0.21 -0.04 6.97 6.74 2dkvA1 HIS 153 HE1 0.13 -0.10 0.05 -0.04 7.75 7.78 2dkvA1 GLU 154 H -0.05 0.44 -0.14 -0.55 8.60 8.30 2dkvA1 GLU 154 HA -0.11 -0.02 0.39 -0.75 4.29 3.78 2dkvA1 GLU 154 HB2 -0.18 0.35 0.11 -0.04 2.09 2.33 2dkvA1 GLU 154 HB3 -0.12 -0.09 -0.14 -0.04 1.99 1.59 2dkvA1 GLU 154 HG2 -0.04 0.18 0.08 -0.04 2.34 2.51 2dkvA1 GLU 154 HG3 -0.13 -0.03 -0.04 -0.04 2.34 2.10 2dkvA1 THR 155 H -0.17 0.26 -0.61 -0.55 8.28 7.21 2dkvA1 THR 155 HA 0.03 0.18 0.74 -0.75 4.39 4.59 2dkvA1 THR 155 HB -0.01 -0.15 0.19 -0.04 4.32 4.32 2dkvA1 THR 155 HG23 -0.22 -0.00 -0.25 -0.04 1.22 0.71 2dkvA1 THR 156 H 0.00 0.37 -0.08 -0.55 8.28 8.03 2dkvA1 THR 156 HA 0.30 0.04 0.44 -0.75 4.39 4.41 2dkvA1 THR 156 HB 0.35 0.15 0.13 -0.04 4.32 4.91 2dkvA1 THR 156 HG23 0.12 0.05 0.03 -0.04 1.22 1.37 2dkvA1 GLY 157 H 0.49 0.68 0.31 -0.55 8.43 9.36 2dkvA1 GLY 157 HA2 0.50 0.19 0.80 -0.51 4.01 5.00 2dkvA1 GLY 157 HA3 0.46 -0.00 0.41 -0.51 4.01 4.36 2dkvA1 GLY 158 H 0.34 0.04 -0.07 -0.55 8.43 8.19 2dkvA1 GLY 158 HA2 -0.35 0.05 0.32 -0.51 4.01 3.51 2dkvA1 GLY 158 HA3 0.01 0.06 0.36 -0.51 4.01 3.93 2dkvA1 TRP 159 H -0.67 0.29 0.22 -0.55 7.97 7.25 2dkvA1 TRP 159 HA -0.14 0.14 0.45 -0.75 4.62 4.32 2dkvA1 TRP 159 HB2 -0.15 -0.02 0.12 -0.04 3.23 3.14 2dkvA1 TRP 159 HB3 -0.19 0.23 -0.08 -0.04 3.23 3.15 2dkvA1 TRP 159 HD1 -0.15 -0.08 -0.12 -0.04 7.22 6.82 2dkvA1 TRP 159 HE1 -0.17 0.06 -0.25 -0.04 10.20 9.80 2dkvA1 TRP 159 HE3 -0.57 0.26 -0.14 -0.04 7.59 7.10 2dkvA1 TRP 159 HZ2 -0.26 0.01 -0.05 -0.04 7.44 7.10 2dkvA1 TRP 159 HZ3 -1.86 0.10 -0.04 -0.04 7.13 5.29 2dkvA1 TRP 159 HH2 -0.78 -0.00 -0.01 -0.04 7.19 6.35 2dkvA1 PRO 160 HA -0.23 0.07 0.25 -0.51 4.44 4.02 2dkvA1 PRO 160 HB2 -0.02 0.03 0.07 -0.04 2.28 2.32 2dkvA1 PRO 160 HB3 -0.06 0.04 0.10 -0.04 2.02 2.06 2dkvA1 PRO 160 HG2 0.03 0.06 0.09 -0.04 2.03 2.16 2dkvA1 PRO 160 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2dkvA1 PRO 160 HD2 0.19 0.10 0.16 -0.04 3.68 4.09 2dkvA1 PRO 160 HD3 0.11 0.18 0.22 -0.04 3.65 4.11 2dkvA1 THR 161 H -0.06 0.09 -0.19 -0.55 8.28 7.58 2dkvA1 THR 161 HA -0.20 0.24 0.82 -0.75 4.39 4.50 2dkvA1 THR 161 HB 0.01 0.01 0.15 -0.04 4.32 4.45 2dkvA1 THR 161 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 2dkvA1 ALA 162 H -1.07 0.42 -0.39 -0.55 8.40 6.81 2dkvA1 ALA 162 HA -1.60 0.07 0.20 -0.75 4.34 2.26 2dkvA1 ALA 162 HB3 -2.22 -0.01 -0.10 -0.04 1.41 -0.96 2dkvA1 PRO 163 HA -0.01 -0.02 0.50 -0.51 4.44 4.40 2dkvA1 PRO 163 HB2 -0.03 0.05 0.02 -0.04 2.28 2.28 2dkvA1 PRO 163 HB3 0.12 0.01 0.08 -0.04 2.02 2.19 2dkvA1 PRO 163 HG2 0.30 0.03 0.07 -0.04 2.03 2.40 2dkvA1 PRO 163 HG3 0.14 0.03 0.09 -0.04 2.03 2.25 2dkvA1 PRO 163 HD2 -0.51 0.09 0.16 -0.04 3.68 3.38 2dkvA1 PRO 163 HD3 -0.02 0.16 0.17 -0.04 3.65 3.92 2dkvA1 ASP 164 H 0.02 0.09 0.20 -0.55 8.40 8.17 2dkvA1 ASP 164 HA 0.04 -0.04 0.33 -0.75 4.63 4.22 2dkvA1 ASP 164 HB2 0.26 0.21 0.00 -0.04 2.71 3.15 2dkvA1 ASP 164 HB3 0.10 0.00 0.17 -0.04 2.70 2.93 2dkvA1 GLY 165 H -0.11 0.50 -0.54 -0.55 8.43 7.73 2dkvA1 GLY 165 HA2 -0.24 0.13 0.31 -0.51 4.01 3.70 2dkvA1 GLY 165 HA3 -0.13 0.04 0.39 -0.51 4.01 3.80 2dkvA1 PRO 166 HA -0.38 -0.01 0.33 -0.51 4.44 3.87 2dkvA1 PRO 166 HB2 -0.68 0.04 -0.08 -0.04 2.28 1.51 2dkvA1 PRO 166 HB3 -0.44 0.01 -0.14 -0.04 2.02 1.40 2dkvA1 PRO 166 HG2 -1.70 0.03 0.01 -0.04 2.03 0.33 2dkvA1 PRO 166 HG3 -0.57 0.02 0.01 -0.04 2.03 1.44 2dkvA1 PRO 166 HD2 -0.46 0.09 0.21 -0.04 3.68 3.48 2dkvA1 PRO 166 HD3 -0.42 0.32 0.21 -0.04 3.65 3.72 2dkvA1 PHE 167 H -0.45 0.15 -0.47 -0.55 8.34 7.02 2dkvA1 PHE 167 HA -1.13 0.12 0.49 -0.75 4.62 3.35 2dkvA1 PHE 167 HB2 -0.22 0.06 0.03 -0.04 3.15 2.98 2dkvA1 PHE 167 HB3 -0.52 0.03 0.06 -0.04 3.06 2.58 2dkvA1 PHE 167 HD2 -0.76 0.08 -0.10 -0.04 7.28 6.46 2dkvA1 PHE 167 HE2 -0.14 0.01 0.01 -0.04 7.38 7.21 2dkvA1 PHE 167 HZ -0.08 -0.01 -0.04 -0.04 7.32 7.15 2dkvA1 SER 168 H 0.20 0.37 -0.46 -0.55 8.46 8.02 2dkvA1 SER 168 HA 0.26 0.32 0.94 -0.75 4.49 5.25 2dkvA1 SER 168 HB2 0.07 -0.09 0.17 -0.04 3.95 4.06 2dkvA1 SER 168 HB3 0.13 0.07 0.02 -0.04 3.93 4.11 2dkvA1 TRP 169 H 0.53 0.26 -0.18 -0.55 7.97 8.04 2dkvA1 TRP 169 HA 0.22 0.18 0.66 -0.75 4.62 4.92 2dkvA1 TRP 169 HB2 0.10 0.06 0.07 -0.04 3.23 3.43 2dkvA1 TRP 169 HB3 0.20 -0.14 -0.02 -0.04 3.23 3.22 2dkvA1 TRP 169 HD1 -0.18 0.10 -0.19 -0.04 7.22 6.91 2dkvA1 TRP 169 HE1 -0.63 0.44 -0.12 -0.04 10.20 9.85 2dkvA1 TRP 169 HE3 0.20 -0.03 -0.10 -0.04 7.59 7.62 2dkvA1 TRP 169 HZ2 -0.50 -0.04 -0.01 -0.04 7.44 6.86 2dkvA1 TRP 169 HZ3 0.18 -0.03 -0.06 -0.04 7.13 7.18 2dkvA1 TRP 169 HH2 0.15 -0.08 -0.01 -0.04 7.19 7.21 2dkvA1 GLY 170 H 0.52 0.14 -0.30 -0.55 8.43 8.24 2dkvA1 GLY 170 HA2 0.11 0.15 0.48 -0.51 4.01 4.24 2dkvA1 GLY 170 HA3 0.05 0.05 0.22 -0.51 4.01 3.83 2dkvA1 TYR 171 H -0.06 0.19 -0.01 -0.55 8.29 7.86 2dkvA1 TYR 171 HA -0.14 0.09 0.24 -0.75 4.56 4.00 2dkvA1 TYR 171 HB2 -0.14 0.11 -0.46 -0.04 3.06 2.53 2dkvA1 TYR 171 HB3 -0.21 -0.04 0.10 -0.04 2.98 2.79 2dkvA1 TYR 171 HD2 -1.14 -0.06 -0.15 -0.04 7.15 5.75 2dkvA1 TYR 171 HE2 -0.48 -0.01 -0.09 -0.04 6.85 6.23 2dkvA1 CYS 172 H 0.19 0.32 -0.15 -0.55 8.50 8.31 2dkvA1 CYS 172 HA 0.09 0.14 0.54 -0.75 4.58 4.60 2dkvA1 CYS 172 HB2 0.28 0.03 -0.03 -0.04 2.97 3.22 2dkvA1 CYS 172 HB3 0.19 0.14 0.03 -0.04 2.97 3.29 2dkvA1 PHE 173 H 0.28 0.36 0.06 -0.55 8.34 8.48 2dkvA1 PHE 173 HA 0.07 0.03 0.86 -0.75 4.62 4.83 2dkvA1 PHE 173 HB2 0.02 0.06 -0.02 -0.04 3.15 3.16 2dkvA1 PHE 173 HB3 0.01 0.02 0.02 -0.04 3.06 3.07 2dkvA1 PHE 173 HD2 0.03 0.08 -0.15 -0.04 7.28 7.20 2dkvA1 PHE 173 HE2 0.05 0.02 0.03 -0.04 7.38 7.44 2dkvA1 PHE 173 HZ 0.03 -0.02 0.03 -0.04 7.32 7.32 2dkvA1 LYS 174 H 0.11 0.07 0.14 -0.55 8.42 8.18 2dkvA1 LYS 174 HA 0.19 0.18 0.68 -0.75 4.32 4.62 2dkvA1 LYS 174 HB2 -0.27 -0.02 0.17 -0.04 1.87 1.71 2dkvA1 LYS 174 HB3 -0.31 0.04 -0.05 -0.04 1.79 1.42 2dkvA1 LYS 174 HG2 -0.21 -0.04 -0.03 -0.04 1.46 1.14 2dkvA1 LYS 174 HG3 -0.25 -0.01 -0.13 -0.04 1.46 1.03 2dkvA1 LYS 174 HD2 -1.80 0.04 0.03 -0.04 1.69 -0.08 2dkvA1 LYS 174 HD3 -0.93 -0.02 -0.02 -0.04 1.68 0.68 2dkvA1 LYS 174 HE2 -0.32 0.02 -0.03 -0.04 2.99 2.62 2dkvA1 LYS 174 HE3 -0.35 -0.08 -0.01 -0.04 2.99 2.52 2dkvA1 GLN 175 H 0.10 0.08 0.14 -0.55 8.47 8.25 2dkvA1 GLN 175 HA 0.10 0.27 0.68 -0.75 4.36 4.65 2dkvA1 GLN 175 HB2 0.15 0.07 0.09 -0.04 2.15 2.42 2dkvA1 GLN 175 HB3 0.10 -0.01 -0.04 -0.04 2.02 2.03 2dkvA1 GLN 175 HG2 0.01 -0.13 0.01 -0.04 2.40 2.24 2dkvA1 GLN 175 HG3 -0.08 0.13 -0.15 -0.04 2.39 2.25 2dkvA1 GLN 175 HE21 -0.03 -0.00 -0.05 -0.04 6.97 6.84 2dkvA1 GLN 175 HE22 -0.07 -0.04 -0.09 -0.04 7.69 7.45 2dkvA1 GLU 176 H 0.07 0.71 0.15 -0.55 8.60 8.99 2dkvA1 GLU 176 HA -0.09 0.03 0.38 -0.75 4.29 3.86 2dkvA1 GLU 176 HB2 0.01 -0.04 0.18 -0.04 2.09 2.20 2dkvA1 GLU 176 HB3 -0.04 -0.06 0.11 -0.04 1.99 1.95 2dkvA1 GLU 176 HG2 -0.05 0.12 -0.31 -0.04 2.34 2.06 2dkvA1 GLU 176 HG3 -0.05 0.05 0.03 -0.04 2.34 2.33 2dkvA1 GLN 177 H -0.17 0.13 0.16 -0.55 8.47 8.04 2dkvA1 GLN 177 HA -0.11 0.07 0.66 -0.75 4.36 4.23 2dkvA1 GLN 177 HB2 -0.28 0.00 0.16 -0.04 2.15 1.99 2dkvA1 GLN 177 HB3 -0.15 -0.01 -0.05 -0.04 2.02 1.78 2dkvA1 GLN 177 HG2 -0.03 0.01 0.05 -0.04 2.40 2.39 2dkvA1 GLN 177 HG3 -0.66 0.05 0.04 -0.04 2.39 1.78 2dkvA1 GLN 177 HE21 -0.06 -0.03 0.00 -0.04 6.97 6.85 2dkvA1 GLN 177 HE22 -0.28 0.01 0.01 -0.04 7.69 7.39 2dkvA1 ASN 178 H -0.10 0.10 0.13 -0.55 8.53 8.12 2dkvA1 ASN 178 HA -0.09 0.01 0.32 -0.75 4.76 4.25 2dkvA1 ASN 178 HB2 -0.06 0.09 -0.05 -0.04 2.88 2.82 2dkvA1 ASN 178 HB3 -0.05 -0.01 0.12 -0.04 2.79 2.81 2dkvA1 ASN 178 HD21 -0.04 0.00 -0.03 -0.04 7.03 6.92 2dkvA1 ASN 178 HD22 -0.06 0.03 -0.17 -0.04 7.74 7.50 2dkvA1 PRO 179 HA 0.01 0.14 0.44 -0.51 4.44 4.52 2dkvA1 PRO 179 HB2 0.09 0.07 0.04 -0.04 2.28 2.44 2dkvA1 PRO 179 HB3 0.02 -0.04 0.03 -0.04 2.02 1.99 2dkvA1 PRO 179 HG2 -0.14 -0.02 0.02 -0.04 2.03 1.85 2dkvA1 PRO 179 HG3 -0.59 0.03 0.01 -0.04 2.03 1.43 2dkvA1 PRO 179 HD2 -0.19 0.00 0.09 -0.04 3.68 3.55 2dkvA1 PRO 179 HD3 -0.26 0.34 -0.22 -0.04 3.65 3.47 2dkvA1 PRO 180 HA -0.06 0.15 0.60 -0.51 4.44 4.62 2dkvA1 PRO 180 HB2 -0.07 -0.03 0.06 -0.04 2.28 2.20 2dkvA1 PRO 180 HB3 -0.03 0.06 0.12 -0.04 2.02 2.13 2dkvA1 PRO 180 HG2 -0.09 -0.04 0.02 -0.04 2.03 1.87 2dkvA1 PRO 180 HG3 0.03 0.05 0.08 -0.04 2.03 2.15 2dkvA1 PRO 180 HD2 0.13 0.02 0.23 -0.04 3.68 4.02 2dkvA1 PRO 180 HD3 0.03 0.26 0.25 -0.04 3.65 4.16 2dkvA1 SER 181 H -0.28 0.23 -0.20 -0.55 8.46 7.66 2dkvA1 SER 181 HA -0.20 0.17 0.68 -0.75 4.49 4.39 2dkvA1 SER 181 HB2 -0.41 0.14 -0.19 -0.04 3.95 3.44 2dkvA1 SER 181 HB3 -1.48 0.02 -0.06 -0.04 3.93 2.37 2dkvA1 ASP 182 H -0.12 0.18 0.13 -0.55 8.40 8.05 2dkvA1 ASP 182 HA 0.08 0.18 0.76 -0.75 4.63 4.90 2dkvA1 ASP 182 HB2 0.01 -0.02 0.06 -0.04 2.71 2.73 2dkvA1 ASP 182 HB3 0.02 0.03 0.15 -0.04 2.70 2.86 2dkvA1 TYR 183 H -0.28 0.04 -0.13 -0.55 8.29 7.37 2dkvA1 TYR 183 HA -0.03 0.08 0.22 -0.75 4.56 4.08 2dkvA1 TYR 183 HB2 -0.22 0.13 -0.34 -0.04 3.06 2.60 2dkvA1 TYR 183 HB3 -0.85 -0.02 0.14 -0.04 2.98 2.21 2dkvA1 TYR 183 HD2 -0.41 -0.02 -0.30 -0.04 7.15 6.38 2dkvA1 TYR 183 HE2 -0.05 0.02 0.01 -0.04 6.85 6.79 2dkvA1 CYS 184 H 0.11 0.08 -0.11 -0.55 8.50 8.02 2dkvA1 CYS 184 HA 0.09 0.07 0.93 -0.75 4.58 4.91 2dkvA1 CYS 184 HB2 0.20 0.09 -0.00 -0.04 2.97 3.22 2dkvA1 CYS 184 HB3 0.11 -0.04 0.11 -0.04 2.97 3.10 2dkvA1 GLN 185 H 0.18 0.16 0.01 -0.55 8.47 8.28 2dkvA1 GLN 185 HA 0.17 0.19 0.76 -0.75 4.36 4.72 2dkvA1 GLN 185 HB2 0.36 -0.01 -0.05 -0.04 2.15 2.41 2dkvA1 GLN 185 HB3 0.47 -0.07 0.15 -0.04 2.02 2.53 2dkvA1 GLN 185 HG2 0.16 0.06 -0.07 -0.04 2.40 2.51 2dkvA1 GLN 185 HG3 0.14 0.03 0.03 -0.04 2.39 2.55 2dkvA1 GLN 185 HE21 -0.38 0.01 -0.01 -0.04 6.97 6.56 2dkvA1 GLN 185 HE22 -0.09 -0.01 -0.01 -0.04 7.69 7.55 2dkvA1 PRO 186 HA 0.10 0.02 0.35 -0.51 4.44 4.40 2dkvA1 PRO 186 HB2 0.06 0.03 -0.05 -0.04 2.28 2.28 2dkvA1 PRO 186 HB3 0.06 0.01 0.07 -0.04 2.02 2.11 2dkvA1 PRO 186 HG2 0.06 0.05 0.04 -0.04 2.03 2.13 2dkvA1 PRO 186 HG3 0.07 0.01 0.02 -0.04 2.03 2.09 2dkvA1 PRO 186 HD2 0.08 0.10 0.13 -0.04 3.68 3.96 2dkvA1 PRO 186 HD3 0.10 0.24 -0.12 -0.04 3.65 3.83 2dkvA1 SER 187 H 0.09 0.29 0.07 -0.55 8.46 8.37 2dkvA1 SER 187 HA 0.04 0.19 0.57 -0.75 4.49 4.53 2dkvA1 SER 187 HB2 0.05 -0.01 0.12 -0.04 3.95 4.06 2dkvA1 SER 187 HB3 0.13 0.18 -0.15 -0.04 3.93 4.05 2dkvA1 PRO 188 HA -0.04 0.13 0.51 -0.51 4.44 4.53 2dkvA1 PRO 188 HB2 -0.08 0.05 0.02 -0.04 2.28 2.22 2dkvA1 PRO 188 HB3 -0.05 0.05 0.09 -0.04 2.02 2.07 2dkvA1 PRO 188 HG2 -0.03 0.06 0.08 -0.04 2.03 2.09 2dkvA1 PRO 188 HG3 -0.02 0.05 0.05 -0.04 2.03 2.07 2dkvA1 PRO 188 HD2 -0.04 0.05 0.20 -0.04 3.68 3.85 2dkvA1 PRO 188 HD3 -0.00 0.17 0.20 -0.04 3.65 3.97 2dkvA1 GLU 189 H -0.16 0.08 -0.12 -0.55 8.60 7.85 2dkvA1 GLU 189 HA -0.48 0.08 0.32 -0.75 4.29 3.46 2dkvA1 GLU 189 HB2 -0.56 -0.03 0.00 -0.04 2.09 1.47 2dkvA1 GLU 189 HB3 -1.60 0.04 -0.03 -0.04 1.99 0.36 2dkvA1 GLU 189 HG2 -0.23 0.04 0.01 -0.04 2.34 2.12 2dkvA1 GLU 189 HG3 -0.33 0.02 0.02 -0.04 2.34 2.01 2dkvA1 TRP 190 H -0.01 0.01 -0.56 -0.55 7.97 6.86 2dkvA1 TRP 190 HA 0.01 0.23 0.83 -0.75 4.62 4.94 2dkvA1 TRP 190 HB2 0.05 -0.08 -0.00 -0.04 3.23 3.15 2dkvA1 TRP 190 HB3 -0.01 0.04 -0.06 -0.04 3.23 3.16 2dkvA1 TRP 190 HD1 0.11 -0.04 -0.07 -0.04 7.22 7.18 2dkvA1 TRP 190 HE1 0.08 0.02 -0.02 -0.04 10.20 10.23 2dkvA1 TRP 190 HE3 0.01 0.00 0.04 -0.04 7.59 7.60 2dkvA1 TRP 190 HZ2 0.06 0.00 -0.03 -0.04 7.44 7.43 2dkvA1 TRP 190 HZ3 0.00 0.01 -0.12 -0.04 7.13 6.98 2dkvA1 TRP 190 HH2 0.03 0.01 -0.11 -0.04 7.19 7.07 2dkvA1 PRO 191 HA 0.08 -0.09 0.62 -0.51 4.44 4.54 2dkvA1 PRO 191 HB2 0.06 0.05 -0.18 -0.04 2.28 2.17 2dkvA1 PRO 191 HB3 0.04 -0.01 0.06 -0.04 2.02 2.06 2dkvA1 PRO 191 HG2 0.02 -0.01 0.00 -0.04 2.03 2.01 2dkvA1 PRO 191 HG3 0.00 0.11 0.05 -0.04 2.03 2.15 2dkvA1 PRO 191 HD2 0.08 0.04 0.05 -0.04 3.68 3.81 2dkvA1 PRO 191 HD3 -0.03 0.27 -0.39 -0.04 3.65 3.46 2dkvA1 CYS 192 H 0.07 0.04 0.15 -0.55 8.50 8.21 2dkvA1 CYS 192 HA 0.06 0.06 0.27 -0.75 4.58 4.21 2dkvA1 CYS 192 HB2 0.09 -0.03 0.09 -0.04 2.97 3.08 2dkvA1 CYS 192 HB3 0.19 0.10 -0.06 -0.04 2.97 3.16 2dkvA1 ALA 193 H 0.31 0.18 0.14 -0.55 8.40 8.49 2dkvA1 ALA 193 HA 0.08 0.10 0.53 -0.75 4.34 4.29 2dkvA1 ALA 193 HB3 0.07 0.01 0.06 -0.04 1.41 1.51 2dkvA1 PRO 194 HA 0.02 0.00 0.42 -0.51 4.44 4.37 2dkvA1 PRO 194 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 2dkvA1 PRO 194 HB3 0.02 -0.01 0.09 -0.04 2.02 2.08 2dkvA1 PRO 194 HG2 0.02 0.01 0.10 -0.04 2.03 2.12 2dkvA1 PRO 194 HG3 0.03 0.04 0.11 -0.04 2.03 2.16 2dkvA1 PRO 194 HD2 0.03 0.07 0.21 -0.04 3.68 3.95 2dkvA1 PRO 194 HD3 0.04 0.24 0.28 -0.04 3.65 4.18 2dkvA1 GLY 195 H -0.00 0.09 0.17 -0.55 8.43 8.15 2dkvA1 GLY 195 HA2 -0.03 -0.03 0.37 -0.51 4.01 3.81 2dkvA1 GLY 195 HA3 -0.03 0.10 0.62 -0.51 4.01 4.20 2dkvA1 ARG 196 H -0.06 0.44 -0.34 -0.55 8.46 7.95 2dkvA1 ARG 196 HA -0.22 0.10 0.83 -0.75 4.34 4.30 2dkvA1 ARG 196 HB2 -0.20 0.06 0.06 -0.04 1.90 1.77 2dkvA1 ARG 196 HB3 -0.53 -0.03 0.02 -0.04 1.80 1.23 2dkvA1 ARG 196 HG2 -0.06 0.06 -0.21 -0.04 1.67 1.42 2dkvA1 ARG 196 HG3 -0.09 0.18 -0.00 -0.04 1.67 1.71 2dkvA1 ARG 196 HD2 -0.18 -0.11 0.02 -0.04 3.22 2.90 2dkvA1 ARG 196 HD3 -0.10 -0.01 -0.38 -0.04 3.22 2.69 2dkvA1 LYS 197 H -0.52 0.21 0.19 -0.55 8.42 7.74 2dkvA1 LYS 197 HA -0.31 0.14 0.87 -0.75 4.32 4.26 2dkvA1 LYS 197 HB2 -0.37 0.02 0.07 -0.04 1.87 1.55 2dkvA1 LYS 197 HB3 -0.09 -0.06 0.12 -0.04 1.79 1.73 2dkvA1 LYS 197 HG2 -0.06 0.03 -0.21 -0.04 1.46 1.18 2dkvA1 LYS 197 HG3 -0.12 0.02 -0.37 -0.04 1.46 0.96 2dkvA1 LYS 197 HD2 0.15 0.02 -0.04 -0.04 1.69 1.77 2dkvA1 LYS 197 HD3 0.10 -0.01 -0.06 -0.04 1.68 1.67 2dkvA1 LYS 197 HE2 0.00 0.04 -0.05 -0.04 2.99 2.94 2dkvA1 LYS 197 HE3 0.02 -0.01 -0.05 -0.04 2.99 2.91 2dkvA1 TYR 198 H -0.08 0.66 0.23 -0.55 8.29 8.54 2dkvA1 TYR 198 HA -0.72 0.27 0.82 -0.75 4.56 4.17 2dkvA1 TYR 198 HB2 -0.14 0.13 0.17 -0.04 3.06 3.18 2dkvA1 TYR 198 HB3 -0.32 -0.09 -0.06 -0.04 2.98 2.47 2dkvA1 TYR 198 HD2 -0.63 0.05 -0.14 -0.04 7.15 6.40 2dkvA1 TYR 198 HE2 -0.15 0.07 0.00 -0.04 6.85 6.74 2dkvA1 TYR 199 H -0.37 0.03 -0.17 -0.55 8.29 7.23 2dkvA1 TYR 199 HA -0.01 0.03 0.50 -0.75 4.56 4.32 2dkvA1 TYR 199 HB2 0.09 -0.02 0.13 -0.04 3.06 3.21 2dkvA1 TYR 199 HB3 0.18 0.08 0.11 -0.04 2.98 3.32 2dkvA1 TYR 199 HD2 -0.01 0.10 -0.23 -0.04 7.15 6.98 2dkvA1 TYR 199 HE2 -0.04 -0.01 -0.06 -0.04 6.85 6.70 2dkvA1 GLY 200 H 0.05 0.02 0.11 -0.55 8.43 8.06 2dkvA1 GLY 200 HA2 -0.00 0.38 -0.09 -0.51 4.01 3.79 2dkvA1 GLY 200 HA3 -0.01 -0.00 0.19 -0.51 4.01 3.68 2dkvA1 ARG 201 H 0.04 0.37 0.10 -0.55 8.46 8.42 2dkvA1 ARG 201 HA 0.10 0.23 0.83 -0.75 4.34 4.74 2dkvA1 ARG 201 HB2 0.15 -0.02 -0.01 -0.04 1.90 1.98 2dkvA1 ARG 201 HB3 0.09 -0.02 -0.17 -0.04 1.80 1.66 2dkvA1 ARG 201 HG2 0.22 0.00 -0.03 -0.04 1.67 1.82 2dkvA1 ARG 201 HG3 0.14 0.20 -0.52 -0.04 1.67 1.46 2dkvA1 ARG 201 HD2 0.13 0.08 -0.15 -0.04 3.22 3.24 2dkvA1 ARG 201 HD3 0.06 -0.14 -0.11 -0.04 3.22 2.99 2dkvA1 GLY 202 H 0.08 0.69 0.22 -0.55 8.43 8.87 2dkvA1 GLY 202 HA2 0.20 0.07 0.38 -0.51 4.01 4.16 2dkvA1 GLY 202 HA3 0.07 0.07 0.29 -0.51 4.01 3.94 2dkvA1 PRO 203 HA -0.41 0.18 0.24 -0.51 4.44 3.94 2dkvA1 PRO 203 HB2 -0.13 0.01 -0.02 -0.04 2.28 2.09 2dkvA1 PRO 203 HB3 -0.51 0.03 0.03 -0.04 2.02 1.53 2dkvA1 PRO 203 HG2 -0.21 0.00 -0.04 -0.04 2.03 1.75 2dkvA1 PRO 203 HG3 -0.38 0.05 -0.01 -0.04 2.03 1.66 2dkvA1 PRO 203 HD2 0.03 0.18 0.09 -0.04 3.68 3.94 2dkvA1 PRO 203 HD3 0.11 0.08 0.10 -0.04 3.65 3.89 2dkvA1 ILE 204 H -0.07 0.09 -0.18 -0.55 8.25 7.54 2dkvA1 ILE 204 HA -0.20 0.23 0.85 -0.75 4.18 4.31 2dkvA1 ILE 204 HB -0.06 -0.07 0.02 -0.04 1.89 1.74 2dkvA1 ILE 204 HG12 -0.66 -0.01 0.00 -0.04 1.49 0.78 2dkvA1 ILE 204 HG13 -0.65 0.04 0.06 -0.04 1.21 0.62 2dkvA1 ILE 204 HG23 -0.05 0.00 -0.21 -0.04 0.93 0.63 2dkvA1 ILE 204 HD13 -0.18 0.01 -0.03 -0.04 0.88 0.64 2dkvA1 GLN 205 H -0.09 0.36 -0.57 -0.55 8.47 7.62 2dkvA1 GLN 205 HA -0.04 -0.01 -0.04 -0.75 4.36 3.52 2dkvA1 GLN 205 HB2 -0.10 0.00 -0.39 -0.04 2.15 1.62 2dkvA1 GLN 205 HB3 -0.07 0.00 0.05 -0.04 2.02 1.95 2dkvA1 GLN 205 HG2 -0.08 0.11 -0.36 -0.04 2.40 2.03 2dkvA1 GLN 205 HG3 -0.08 0.14 -0.15 -0.04 2.39 2.26 2dkvA1 GLN 205 HE21 0.05 -0.13 -0.79 -0.04 6.97 6.05 2dkvA1 GLN 205 HE22 0.01 0.34 -0.43 -0.04 7.69 7.56 2dkvA1 LEU 206 H -0.09 0.30 -0.08 -0.55 8.37 7.96 2dkvA1 LEU 206 HA -0.10 0.07 0.30 -0.75 4.35 3.87 2dkvA1 LEU 206 HB2 -0.13 -0.03 -0.01 -0.04 1.64 1.44 2dkvA1 LEU 206 HB3 -0.37 0.00 0.07 -0.04 1.64 1.31 2dkvA1 LEU 206 HG -0.71 0.01 -0.32 -0.04 1.64 0.58 2dkvA1 LEU 206 HD13 0.04 0.02 -0.10 -0.04 0.93 0.85 2dkvA1 LEU 206 HD23 -0.80 -0.01 -0.12 -0.04 0.89 -0.09 2dkvA1 SER 207 H -0.03 0.21 0.21 -0.55 8.46 8.31 2dkvA1 SER 207 HA 0.06 0.30 0.63 -0.75 4.49 4.73 2dkvA1 SER 207 HB2 -0.11 -0.02 0.05 -0.04 3.95 3.84 2dkvA1 SER 207 HB3 -0.80 -0.09 0.02 -0.04 3.93 3.02 2dkvA1 PHE 208 H -0.12 0.77 0.26 -0.55 8.34 8.70 2dkvA1 PHE 208 HA -0.11 0.28 0.57 -0.75 4.62 4.60 2dkvA1 PHE 208 HB2 -0.96 0.22 0.36 -0.04 3.15 2.74 2dkvA1 PHE 208 HB3 -1.38 -0.17 0.12 -0.04 3.06 1.59 2dkvA1 PHE 208 HD2 -0.07 0.08 -0.16 -0.04 7.28 7.08 2dkvA1 PHE 208 HE2 0.15 0.01 -0.06 -0.04 7.38 7.45 2dkvA1 PHE 208 HZ 0.24 0.01 -0.04 -0.04 7.32 7.49 2dkvA1 ASN 209 H -0.31 0.39 0.31 -0.55 8.53 8.37 2dkvA1 ASN 209 HA -0.85 0.07 0.49 -0.75 4.76 3.72 2dkvA1 ASN 209 HB2 -0.39 0.10 -0.05 -0.04 2.88 2.50 2dkvA1 ASN 209 HB3 -1.16 0.01 0.12 -0.04 2.79 1.71 2dkvA1 ASN 209 HD21 0.19 0.45 0.02 -0.04 7.03 7.65 2dkvA1 ASN 209 HD22 0.12 0.55 0.03 -0.04 7.74 8.40 2dkvA1 PHE 210 H -0.46 0.08 -0.24 -0.55 8.34 7.18 2dkvA1 PHE 210 HA -0.49 0.08 0.33 -0.75 4.62 3.78 2dkvA1 PHE 210 HB2 0.02 0.02 0.12 -0.04 3.15 3.27 2dkvA1 PHE 210 HB3 0.12 0.02 0.07 -0.04 3.06 3.23 2dkvA1 PHE 210 HD2 0.01 0.05 -0.13 -0.04 7.28 7.16 2dkvA1 PHE 210 HE2 -0.21 0.02 -0.03 -0.04 7.38 7.12 2dkvA1 PHE 210 HZ -1.07 0.01 -0.02 -0.04 7.32 6.20 2dkvA1 ASN 211 H -0.29 0.37 -0.38 -0.55 8.53 7.68 2dkvA1 ASN 211 HA -0.03 0.13 0.83 -0.75 4.76 4.93 2dkvA1 ASN 211 HB2 -0.02 0.34 0.13 -0.04 2.88 3.29 2dkvA1 ASN 211 HB3 0.11 -0.07 0.02 -0.04 2.79 2.82 2dkvA1 ASN 211 HD21 0.28 -0.09 0.01 -0.04 7.03 7.20 2dkvA1 ASN 211 HD22 0.15 0.48 0.20 -0.04 7.74 8.53 2dkvA1 TYR 212 H 0.07 0.52 -0.00 -0.55 8.29 8.33 2dkvA1 TYR 212 HA -0.24 0.03 0.44 -0.75 4.56 4.03 2dkvA1 TYR 212 HB2 -0.12 0.02 0.04 -0.04 3.06 2.96 2dkvA1 TYR 212 HB3 -0.02 -0.04 -0.34 -0.04 2.98 2.54 2dkvA1 TYR 212 HD2 -0.03 0.10 -0.17 -0.04 7.15 7.00 2dkvA1 TYR 212 HE2 -0.06 0.09 -0.13 -0.04 6.85 6.70 2dkvA1 GLY 213 H -0.37 0.66 -0.11 -0.55 8.43 8.06 2dkvA1 GLY 213 HA2 -0.14 -0.12 0.40 -0.51 4.01 3.64 2dkvA1 GLY 213 HA3 -1.00 0.13 0.24 -0.51 4.01 2.86 2dkvA1 PRO 214 HA -0.23 0.01 0.42 -0.51 4.44 4.13 2dkvA1 PRO 214 HB2 -0.03 0.09 -0.07 -0.04 2.28 2.22 2dkvA1 PRO 214 HB3 0.06 -0.01 0.06 -0.04 2.02 2.10 2dkvA1 PRO 214 HG2 -0.23 0.10 0.16 -0.04 2.03 2.02 2dkvA1 PRO 214 HG3 -0.36 0.01 0.09 -0.04 2.03 1.73 2dkvA1 PRO 214 HD2 -0.90 -0.05 -0.57 -0.04 3.68 2.12 2dkvA1 PRO 214 HD3 -2.84 0.06 -0.03 -0.04 3.65 0.81 2dkvA1 ALA 215 H -1.00 0.60 -0.22 -0.55 8.40 7.23 2dkvA1 ALA 215 HA -2.41 0.05 0.44 -0.75 4.34 1.66 2dkvA1 ALA 215 HB3 -1.06 0.01 0.08 -0.04 1.41 0.39 2dkvA1 GLY 216 H -0.36 0.59 -0.15 -0.55 8.43 7.95 2dkvA1 GLY 216 HA2 -0.12 -0.04 0.35 -0.51 4.01 3.70 2dkvA1 GLY 216 HA3 -0.08 -0.12 0.49 -0.51 4.01 3.78 2dkvA1 ARG 217 H -0.12 0.52 -0.08 -0.55 8.46 8.23 2dkvA1 ARG 217 HA 0.04 -0.04 0.35 -0.75 4.34 3.94 2dkvA1 ARG 217 HB2 0.18 0.00 0.11 -0.04 1.90 2.15 2dkvA1 ARG 217 HB3 0.09 0.11 0.15 -0.04 1.80 2.10 2dkvA1 ARG 217 HG2 0.10 0.03 -0.12 -0.04 1.67 1.65 2dkvA1 ARG 217 HG3 0.10 -0.06 0.05 -0.04 1.67 1.72 2dkvA1 ARG 217 HD2 0.27 0.02 -0.01 -0.04 3.22 3.46 2dkvA1 ARG 217 HD3 0.13 -0.03 -0.02 -0.04 3.22 3.26 2dkvA1 ALA 218 H -0.12 0.53 -0.17 -0.55 8.40 8.09 2dkvA1 ALA 218 HA 0.08 -0.00 0.41 -0.75 4.34 4.07 2dkvA1 ALA 218 HB3 0.17 0.01 0.10 -0.04 1.41 1.66 2dkvA1 ILE 219 H -0.05 0.33 -0.32 -0.55 8.25 7.66 2dkvA1 ILE 219 HA 0.00 0.20 0.79 -0.75 4.18 4.42 2dkvA1 ILE 219 HB 0.06 -0.07 0.09 -0.04 1.89 1.93 2dkvA1 ILE 219 HG12 -0.07 0.23 -0.03 -0.04 1.49 1.58 2dkvA1 ILE 219 HG13 -0.01 -0.04 -0.16 -0.04 1.21 0.96 2dkvA1 ILE 219 HG23 0.21 0.02 -0.13 -0.04 0.93 0.99 2dkvA1 ILE 219 HD13 0.04 -0.05 -0.11 -0.04 0.88 0.72 2dkvA1 GLY 220 H -0.00 0.34 -0.21 -0.55 8.43 8.01 2dkvA1 GLY 220 HA2 0.01 0.00 0.28 -0.51 4.01 3.79 2dkvA1 GLY 220 HA3 0.00 0.02 0.46 -0.51 4.01 3.98 2dkvA1 VAL 221 H -0.01 0.64 0.10 -0.55 8.24 8.42 2dkvA1 VAL 221 HA 0.02 0.14 0.79 -0.75 4.13 4.32 2dkvA1 VAL 221 HB 0.01 -0.01 -0.05 -0.04 2.12 2.02 2dkvA1 VAL 221 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.70 2dkvA1 VAL 221 HG23 0.02 0.04 -0.25 -0.04 0.95 0.72 2dkvA1 ASP 222 H 0.03 0.19 0.03 -0.55 8.40 8.10 2dkvA1 ASP 222 HA 0.05 0.13 0.56 -0.75 4.63 4.61 2dkvA1 ASP 222 HB2 0.04 0.09 0.04 -0.04 2.71 2.83 2dkvA1 ASP 222 HB3 0.04 0.03 0.17 -0.04 2.70 2.89 2dkvA1 LEU 223 H 0.03 0.41 0.16 -0.55 8.37 8.41 2dkvA1 LEU 223 HA 0.08 0.12 0.13 -0.75 4.35 3.92 2dkvA1 LEU 223 HB2 0.01 0.23 0.09 -0.04 1.64 1.93 2dkvA1 LEU 223 HB3 0.26 -0.02 -0.02 -0.04 1.64 1.82 2dkvA1 LEU 223 HG -0.01 0.06 -0.13 -0.04 1.64 1.53 2dkvA1 LEU 223 HD13 -0.09 0.01 -0.10 -0.04 0.93 0.71 2dkvA1 LEU 223 HD23 0.06 -0.01 -0.21 -0.04 0.89 0.70 2dkvA1 LEU 224 H 0.10 0.08 -0.19 -0.55 8.37 7.80 2dkvA1 LEU 224 HA 0.23 0.10 0.51 -0.75 4.35 4.43 2dkvA1 LEU 224 HB2 0.16 -0.02 0.06 -0.04 1.64 1.80 2dkvA1 LEU 224 HB3 0.15 -0.05 0.03 -0.04 1.64 1.73 2dkvA1 LEU 224 HG 0.15 0.06 -0.07 -0.04 1.64 1.73 2dkvA1 LEU 224 HD13 -0.01 -0.00 -0.08 -0.04 0.93 0.79 2dkvA1 LEU 224 HD23 0.26 0.00 -0.03 -0.04 0.89 1.08 2dkvA1 SER 225 H 0.08 0.02 -0.22 -0.55 8.46 7.79 2dkvA1 SER 225 HA 0.06 0.10 0.50 -0.75 4.49 4.38 2dkvA1 SER 225 HB2 0.04 0.05 0.02 -0.04 3.95 4.02 2dkvA1 SER 225 HB3 0.03 0.01 -0.03 -0.04 3.93 3.89 2dkvA1 ASN 226 H 0.03 0.28 -0.30 -0.55 8.53 7.99 2dkvA1 ASN 226 HA -0.04 0.18 0.82 -0.75 4.76 4.96 2dkvA1 ASN 226 HB2 0.02 0.00 0.12 -0.04 2.88 2.98 2dkvA1 ASN 226 HB3 -0.00 0.00 0.07 -0.04 2.79 2.81 2dkvA1 ASN 226 HD21 0.02 -0.04 -0.03 -0.04 7.03 6.94 2dkvA1 ASN 226 HD22 0.02 0.05 0.03 -0.04 7.74 7.80 2dkvA1 PRO 227 HA 0.10 0.04 0.42 -0.51 4.44 4.50 2dkvA1 PRO 227 HB2 -0.73 0.11 0.08 -0.04 2.28 1.69 2dkvA1 PRO 227 HB3 -0.62 0.09 0.10 -0.04 2.02 1.55 2dkvA1 PRO 227 HG2 -0.47 -0.09 0.11 -0.04 2.03 1.53 2dkvA1 PRO 227 HG3 -0.95 0.01 -0.02 -0.04 2.03 1.04 2dkvA1 PRO 227 HD2 -0.17 0.16 -0.18 -0.04 3.68 3.46 2dkvA1 PRO 227 HD3 -0.10 0.33 -0.48 -0.04 3.65 3.35 2dkvA1 ASP 228 H -0.13 0.16 -0.21 -0.55 8.40 7.67 2dkvA1 ASP 228 HA -0.06 0.11 0.26 -0.75 4.63 4.19 2dkvA1 ASP 228 HB2 -0.05 0.01 -0.00 -0.04 2.71 2.63 2dkvA1 ASP 228 HB3 -0.03 0.00 0.02 -0.04 2.70 2.66 2dkvA1 LEU 229 H 0.02 0.42 -0.48 -0.55 8.37 7.78 2dkvA1 LEU 229 HA 0.05 -0.01 0.37 -0.75 4.35 4.01 2dkvA1 LEU 229 HB2 0.05 0.14 -0.01 -0.04 1.64 1.78 2dkvA1 LEU 229 HB3 0.06 -0.07 -0.01 -0.04 1.64 1.57 2dkvA1 LEU 229 HG 0.02 0.02 0.01 -0.04 1.64 1.65 2dkvA1 LEU 229 HD13 0.03 0.01 -0.06 -0.04 0.93 0.87 2dkvA1 LEU 229 HD23 0.03 -0.02 -0.04 -0.04 0.89 0.83 2dkvA1 VAL 230 H 0.10 0.57 -0.27 -0.55 8.24 8.08 2dkvA1 VAL 230 HA 0.11 -0.00 0.35 -0.75 4.13 3.83 2dkvA1 VAL 230 HB 0.14 0.12 -0.02 -0.04 2.12 2.32 2dkvA1 VAL 230 HG13 0.02 -0.01 -0.14 -0.04 0.97 0.79 2dkvA1 VAL 230 HG23 0.02 0.01 -0.02 -0.04 0.95 0.91 2dkvA1 ALA 231 H 0.05 0.38 -0.27 -0.55 8.40 8.02 2dkvA1 ALA 231 HA -0.09 0.18 0.93 -0.75 4.34 4.61 2dkvA1 ALA 231 HB3 -0.05 0.01 0.02 -0.04 1.41 1.35 2dkvA1 THR 232 H 0.08 0.18 -0.05 -0.55 8.28 7.94 2dkvA1 THR 232 HA 0.03 0.25 0.98 -0.75 4.39 4.89 2dkvA1 THR 232 HB 0.05 -0.04 0.07 -0.04 4.32 4.36 2dkvA1 THR 232 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 2dkvA1 ASP 233 H 0.23 0.55 -0.02 -0.55 8.40 8.62 2dkvA1 ASP 233 HA 0.11 0.13 0.83 -0.75 4.63 4.95 2dkvA1 ASP 233 HB2 0.08 0.06 -0.00 -0.04 2.71 2.80 2dkvA1 ASP 233 HB3 0.09 0.11 0.21 -0.04 2.70 3.07 2dkvA1 ALA 234 H -0.18 0.24 0.07 -0.55 8.40 7.99 2dkvA1 ALA 234 HA -0.40 0.16 0.29 -0.75 4.34 3.63 2dkvA1 ALA 234 HB3 -0.77 0.02 0.11 -0.04 1.41 0.73 2dkvA1 THR 235 H 0.01 0.08 -0.14 -0.55 8.28 7.69 2dkvA1 THR 235 HA 0.15 0.15 0.52 -0.75 4.39 4.46 2dkvA1 THR 235 HB 0.03 -0.01 0.05 -0.04 4.32 4.35 2dkvA1 THR 235 HG23 0.03 0.03 -0.16 -0.04 1.22 1.08 2dkvA1 VAL 236 H 0.08 0.06 -0.23 -0.55 8.24 7.59 2dkvA1 VAL 236 HA 0.09 0.09 0.38 -0.75 4.13 3.94 2dkvA1 VAL 236 HB 0.09 0.22 0.04 -0.04 2.12 2.43 2dkvA1 VAL 236 HG13 0.06 -0.01 -0.24 -0.04 0.97 0.74 2dkvA1 VAL 236 HG23 0.05 -0.02 -0.03 -0.04 0.95 0.91 2dkvA1 SER 237 H 0.13 0.56 -0.12 -0.55 8.46 8.49 2dkvA1 SER 237 HA 0.12 0.02 0.42 -0.75 4.49 4.30 2dkvA1 SER 237 HB2 0.28 0.13 0.08 -0.04 3.95 4.40 2dkvA1 SER 237 HB3 0.11 -0.03 0.18 -0.04 3.93 4.16 2dkvA1 PHE 238 H 0.25 0.62 -0.03 -0.55 8.34 8.64 2dkvA1 PHE 238 HA 0.25 -0.03 0.44 -0.75 4.62 4.53 2dkvA1 PHE 238 HB2 0.12 0.14 0.12 -0.04 3.15 3.48 2dkvA1 PHE 238 HB3 0.09 -0.02 -0.01 -0.04 3.06 3.07 2dkvA1 PHE 238 HD2 0.32 0.01 -0.10 -0.04 7.28 7.46 2dkvA1 PHE 238 HE2 0.35 -0.03 -0.11 -0.04 7.38 7.55 2dkvA1 PHE 238 HZ 0.09 0.05 -0.14 -0.04 7.32 7.28 2dkvA1 LYS 239 H 0.22 0.53 -0.27 -0.55 8.42 8.35 2dkvA1 LYS 239 HA 0.22 0.00 0.38 -0.75 4.32 4.17 2dkvA1 LYS 239 HB2 0.16 0.06 0.19 -0.04 1.87 2.24 2dkvA1 LYS 239 HB3 0.26 -0.02 -0.00 -0.04 1.79 1.99 2dkvA1 LYS 239 HG2 0.30 0.06 0.09 -0.04 1.46 1.88 2dkvA1 LYS 239 HG3 0.15 0.01 0.09 -0.04 1.46 1.67 2dkvA1 LYS 239 HD2 0.08 -0.08 -0.08 -0.04 1.69 1.57 2dkvA1 LYS 239 HD3 0.09 0.06 0.02 -0.04 1.68 1.81 2dkvA1 LYS 239 HE2 0.01 0.06 0.06 -0.04 2.99 3.08 2dkvA1 LYS 239 HE3 0.03 -0.09 -0.11 -0.04 2.99 2.78 2dkvA1 THR 240 H 0.15 0.63 -0.11 -0.55 8.28 8.40 2dkvA1 THR 240 HA 0.19 0.03 0.44 -0.75 4.39 4.30 2dkvA1 THR 240 HB 0.00 -0.07 0.04 -0.04 4.32 4.25 2dkvA1 THR 240 HG23 -0.05 0.05 -0.03 -0.04 1.22 1.15 2dkvA1 ALA 241 H 0.20 0.42 -0.18 -0.55 8.40 8.28 2dkvA1 ALA 241 HA 0.23 0.03 0.41 -0.75 4.34 4.25 2dkvA1 ALA 241 HB3 0.23 -0.00 0.06 -0.04 1.41 1.65 2dkvA1 LEU 242 H 0.08 0.61 -0.07 -0.55 8.37 8.43 2dkvA1 LEU 242 HA -0.23 -0.03 0.52 -0.75 4.35 3.85 2dkvA1 LEU 242 HB2 -0.55 0.14 0.10 -0.04 1.64 1.29 2dkvA1 LEU 242 HB3 -1.24 -0.02 -0.02 -0.04 1.64 0.32 2dkvA1 LEU 242 HG -0.35 0.07 -0.02 -0.04 1.64 1.30 2dkvA1 LEU 242 HD13 -0.38 -0.00 -0.26 -0.04 0.93 0.24 2dkvA1 LEU 242 HD23 -1.76 -0.02 -0.04 -0.04 0.89 -0.97 2dkvA1 TRP 243 H 0.12 0.56 -0.21 -0.55 7.97 7.89 2dkvA1 TRP 243 HA -0.09 0.01 0.25 -0.75 4.62 4.04 2dkvA1 TRP 243 HB2 0.20 0.04 0.08 -0.04 3.23 3.51 2dkvA1 TRP 243 HB3 0.06 0.09 0.22 -0.04 3.23 3.55 2dkvA1 TRP 243 HD1 0.14 0.00 -0.01 -0.04 7.22 7.32 2dkvA1 TRP 243 HE1 0.03 -0.02 -0.11 -0.04 10.20 10.06 2dkvA1 TRP 243 HE3 0.11 0.14 0.03 -0.04 7.59 7.82 2dkvA1 TRP 243 HZ2 -0.04 -0.03 -0.11 -0.04 7.44 7.22 2dkvA1 TRP 243 HZ3 0.13 -0.03 -0.02 -0.04 7.13 7.18 2dkvA1 TRP 243 HH2 -0.01 -0.02 0.02 -0.04 7.19 7.14 2dkvA1 PHE 244 H 0.43 0.50 -0.17 -0.55 8.34 8.55 2dkvA1 PHE 244 HA -0.90 0.04 0.39 -0.75 4.62 3.40 2dkvA1 PHE 244 HB2 0.17 0.00 0.12 -0.04 3.15 3.40 2dkvA1 PHE 244 HB3 0.11 0.10 0.14 -0.04 3.06 3.37 2dkvA1 PHE 244 HD2 0.05 -0.02 -0.13 -0.04 7.28 7.13 2dkvA1 PHE 244 HE2 -0.06 -0.05 -0.06 -0.04 7.38 7.17 2dkvA1 PHE 244 HZ -0.10 0.12 -0.11 -0.04 7.32 7.19 2dkvA1 TRP 245 H 0.37 0.51 -0.24 -0.55 7.97 8.07 2dkvA1 TRP 245 HA 0.05 -0.06 0.34 -0.75 4.62 4.20 2dkvA1 TRP 245 HB2 0.33 0.13 0.14 -0.04 3.23 3.78 2dkvA1 TRP 245 HB3 -0.05 0.14 0.15 -0.04 3.23 3.43 2dkvA1 TRP 245 HD1 0.24 0.03 -0.17 -0.04 7.22 7.28 2dkvA1 TRP 245 HE1 0.35 -0.02 -0.09 -0.04 10.20 10.40 2dkvA1 TRP 245 HE3 0.23 0.08 -0.01 -0.04 7.59 7.85 2dkvA1 TRP 245 HZ2 0.20 0.02 -0.06 -0.04 7.44 7.55 2dkvA1 TRP 245 HZ3 0.04 0.03 -0.06 -0.04 7.13 7.10 2dkvA1 TRP 245 HH2 0.11 -0.01 -0.25 -0.04 7.19 7.00 2dkvA1 MET 246 H -0.10 0.58 -0.26 -0.55 8.47 8.13 2dkvA1 MET 246 HA -0.07 -0.09 0.56 -0.75 4.52 4.17 2dkvA1 MET 246 HB2 -0.08 0.15 0.06 -0.04 2.15 2.24 2dkvA1 MET 246 HB3 0.00 -0.09 0.10 -0.04 2.03 2.01 2dkvA1 MET 246 HG2 -0.08 0.21 0.03 -0.04 2.63 2.75 2dkvA1 MET 246 HG3 -0.05 -0.02 -0.03 -0.04 2.56 2.42 2dkvA1 MET 246 HE3 -0.45 -0.01 -0.07 -0.04 2.10 1.53 2dkvA1 THR 247 H -0.52 0.44 -0.25 -0.55 8.28 7.40 2dkvA1 THR 247 HA -0.25 0.15 0.77 -0.75 4.39 4.31 2dkvA1 THR 247 HB -1.04 0.02 0.09 -0.04 4.32 3.35 2dkvA1 THR 247 HG23 -0.24 0.03 -0.10 -0.04 1.22 0.87 2dkvA1 PRO 248 HA -0.32 0.15 0.33 -0.51 4.44 4.09 2dkvA1 PRO 248 HB2 -0.12 -0.00 -0.02 -0.04 2.28 2.10 2dkvA1 PRO 248 HB3 -0.16 0.01 0.10 -0.04 2.02 1.93 2dkvA1 PRO 248 HG2 -0.07 0.02 0.09 -0.04 2.03 2.03 2dkvA1 PRO 248 HG3 -0.12 -0.13 0.10 -0.04 2.03 1.84 2dkvA1 PRO 248 HD2 -0.11 0.08 0.24 -0.04 3.68 3.85 2dkvA1 PRO 248 HD3 -0.13 0.27 0.32 -0.04 3.65 4.06 2dkvA1 GLN 249 H -0.30 0.45 0.15 -0.55 8.47 8.22 2dkvA1 GLN 249 HA -0.12 0.08 0.58 -0.75 4.36 4.14 2dkvA1 GLN 249 HB2 -0.22 -0.02 0.06 -0.04 2.15 1.92 2dkvA1 GLN 249 HB3 -0.10 -0.08 0.04 -0.04 2.02 1.84 2dkvA1 GLN 249 HG2 -0.21 0.11 -0.10 -0.04 2.40 2.16 2dkvA1 GLN 249 HG3 -0.46 0.19 -0.39 -0.04 2.39 1.69 2dkvA1 GLN 249 HE21 0.15 -0.02 -0.00 -0.04 6.97 7.06 2dkvA1 GLN 249 HE22 0.02 -0.06 0.01 -0.04 7.69 7.62 2dkvA1 GLY 250 H -0.06 0.13 0.07 -0.55 8.43 8.03 2dkvA1 GLY 250 HA2 -0.03 0.02 0.33 -0.51 4.01 3.82 2dkvA1 GLY 250 HA3 -0.06 -0.02 0.40 -0.51 4.01 3.82 2dkvA1 ASN 251 H -0.04 0.11 0.17 -0.55 8.53 8.23 2dkvA1 ASN 251 HA 0.00 0.13 0.70 -0.75 4.76 4.84 2dkvA1 ASN 251 HB2 0.12 -0.04 0.17 -0.04 2.88 3.10 2dkvA1 ASN 251 HB3 0.05 -0.05 0.09 -0.04 2.79 2.84 2dkvA1 ASN 251 HD21 0.20 0.64 0.13 -0.04 7.03 7.96 2dkvA1 ASN 251 HD22 0.15 -0.10 0.05 -0.04 7.74 7.80 2dkvA1 LYS 252 H -0.25 0.58 -0.14 -0.55 8.42 8.06 2dkvA1 LYS 252 HA -0.94 0.14 0.94 -0.75 4.32 3.71 2dkvA1 LYS 252 HB2 -0.44 0.08 0.20 -0.04 1.87 1.66 2dkvA1 LYS 252 HB3 -0.71 0.15 0.01 -0.04 1.79 1.20 2dkvA1 LYS 252 HG2 -1.31 -0.04 -0.01 -0.04 1.46 0.06 2dkvA1 LYS 252 HG3 -0.56 -0.16 -0.12 -0.04 1.46 0.58 2dkvA1 LYS 252 HD2 -0.23 -0.02 0.02 -0.04 1.69 1.42 2dkvA1 LYS 252 HD3 -0.31 0.09 0.07 -0.04 1.68 1.49 2dkvA1 LYS 252 HE2 -0.07 -0.06 0.02 -0.04 2.99 2.85 2dkvA1 LYS 252 HE3 -0.04 -0.14 -0.06 -0.04 2.99 2.71 2dkvA1 PRO 253 HA -0.23 0.08 0.51 -0.51 4.44 4.29 2dkvA1 PRO 253 HB2 -0.47 0.03 -0.02 -0.04 2.28 1.78 2dkvA1 PRO 253 HB3 -0.26 0.01 0.02 -0.04 2.02 1.76 2dkvA1 PRO 253 HG2 -0.90 0.03 -0.23 -0.04 2.03 0.89 2dkvA1 PRO 253 HG3 -2.04 0.00 -0.08 -0.04 2.03 -0.13 2dkvA1 PRO 253 HD2 -0.89 0.07 0.17 -0.04 3.68 2.99 2dkvA1 PRO 253 HD3 -0.30 0.15 0.10 -0.04 3.65 3.57 2dkvA1 SER 254 H -0.25 0.07 0.06 -0.55 8.46 7.79 2dkvA1 SER 254 HA -0.46 0.33 0.44 -0.75 4.49 4.04 2dkvA1 SER 254 HB2 -0.28 0.18 -0.27 -0.04 3.95 3.53 2dkvA1 SER 254 HB3 -0.22 0.11 -0.21 -0.04 3.93 3.56 2dkvA1 SER 255 H -0.64 0.36 0.12 -0.55 8.46 7.75 2dkvA1 SER 255 HA -0.67 -0.02 0.49 -0.75 4.49 3.53 2dkvA1 SER 255 HB2 -1.86 0.12 0.17 -0.04 3.95 2.33 2dkvA1 SER 255 HB3 -2.27 -0.06 0.03 -0.04 3.93 1.59 2dkvA1 HIS 256 H -0.62 0.63 -0.13 -0.55 8.41 7.74 2dkvA1 HIS 256 HA -0.05 0.03 0.34 -0.75 4.63 4.20 2dkvA1 HIS 256 HB2 0.04 0.06 -0.07 -0.04 3.26 3.25 2dkvA1 HIS 256 HB3 -0.15 0.00 0.05 -0.04 3.20 3.06 2dkvA1 HIS 256 HD2 0.01 0.02 -0.11 -0.04 6.97 6.85 2dkvA1 HIS 256 HE1 0.08 0.09 -0.08 -0.04 7.75 7.79 2dkvA1 ASP 257 H -0.17 0.16 -0.25 -0.55 8.40 7.59 2dkvA1 ASP 257 HA -0.23 0.05 0.27 -0.75 4.63 3.96 2dkvA1 ASP 257 HB2 -0.12 0.07 0.04 -0.04 2.71 2.67 2dkvA1 ASP 257 HB3 0.03 -0.02 -0.22 -0.04 2.70 2.45 2dkvA1 VAL 258 H -0.27 0.47 -0.33 -0.55 8.24 7.56 2dkvA1 VAL 258 HA 0.12 -0.01 0.42 -0.75 4.13 3.90 2dkvA1 VAL 258 HB -0.29 0.13 0.11 -0.04 2.12 2.03 2dkvA1 VAL 258 HG13 -0.03 -0.01 -0.10 -0.04 0.97 0.78 2dkvA1 VAL 258 HG23 -0.72 0.04 -0.13 -0.04 0.95 0.10 2dkvA1 ILE 259 H -0.11 0.67 -0.04 -0.55 8.25 8.22 2dkvA1 ILE 259 HA 0.07 0.01 0.26 -0.75 4.18 3.76 2dkvA1 ILE 259 HB 0.17 0.01 0.09 -0.04 1.89 2.12 2dkvA1 ILE 259 HG12 0.33 0.03 -0.07 -0.04 1.49 1.73 2dkvA1 ILE 259 HG13 0.17 -0.01 -0.09 -0.04 1.21 1.24 2dkvA1 ILE 259 HG23 0.27 0.03 -0.05 -0.04 0.93 1.14 2dkvA1 ILE 259 HD13 0.19 -0.01 -0.02 -0.04 0.88 1.00 2dkvA1 THR 260 H -0.09 0.37 -0.41 -0.55 8.28 7.61 2dkvA1 THR 260 HA -0.00 0.16 0.79 -0.75 4.39 4.59 2dkvA1 THR 260 HB -0.07 -0.08 0.02 -0.04 4.32 4.15 2dkvA1 THR 260 HG23 -0.09 0.02 -0.05 -0.04 1.22 1.06 2dkvA1 GLY 261 H 0.02 0.39 -0.31 -0.55 8.43 7.99 2dkvA1 GLY 261 HA2 0.06 0.06 0.31 -0.51 4.01 3.93 2dkvA1 GLY 261 HA3 0.03 0.01 0.29 -0.51 4.01 3.83 2dkvA1 ARG 262 H 0.02 0.52 -0.01 -0.55 8.46 8.44 2dkvA1 ARG 262 HA 0.02 0.15 0.73 -0.75 4.34 4.48 2dkvA1 ARG 262 HB2 -0.03 -0.04 0.03 -0.04 1.90 1.83 2dkvA1 ARG 262 HB3 0.02 -0.05 0.09 -0.04 1.80 1.82 2dkvA1 ARG 262 HG2 -0.00 -0.03 -0.04 -0.04 1.67 1.56 2dkvA1 ARG 262 HG3 -0.02 0.11 -0.30 -0.04 1.67 1.42 2dkvA1 ARG 262 HD2 -0.03 -0.03 -0.08 -0.04 3.22 3.04 2dkvA1 ARG 262 HD3 -0.18 0.02 -0.13 -0.04 3.22 2.89 2dkvA1 TRP 263 H 0.21 0.18 -0.17 -0.55 7.97 7.65 2dkvA1 TRP 263 HA -0.04 0.14 0.78 -0.75 4.62 4.74 2dkvA1 TRP 263 HB2 -0.08 -0.08 -0.28 -0.04 3.23 2.75 2dkvA1 TRP 263 HB3 -0.05 -0.01 -0.07 -0.04 3.23 3.06 2dkvA1 TRP 263 HD1 -0.04 -0.00 -0.05 -0.04 7.22 7.08 2dkvA1 TRP 263 HE1 0.01 -0.01 -0.10 -0.04 10.20 10.07 2dkvA1 TRP 263 HE3 -0.02 -0.03 -0.11 -0.04 7.59 7.39 2dkvA1 TRP 263 HZ2 0.11 -0.05 -0.05 -0.04 7.44 7.41 2dkvA1 TRP 263 HZ3 -0.00 -0.07 -0.48 -0.04 7.13 6.53 2dkvA1 TRP 263 HH2 0.02 0.10 -0.26 -0.04 7.19 7.01 2dkvA1 ALA 264 H -0.35 0.22 0.09 -0.55 8.40 7.81 2dkvA1 ALA 264 HA -0.60 0.22 0.85 -0.75 4.34 4.05 2dkvA1 ALA 264 HB3 -0.24 0.00 0.00 -0.04 1.41 1.13 2dkvA1 PRO 265 HA -0.79 -0.01 0.37 -0.51 4.44 3.50 2dkvA1 PRO 265 HB2 -0.26 -0.02 -0.08 -0.04 2.28 1.87 2dkvA1 PRO 265 HB3 -0.24 0.10 0.04 -0.04 2.02 1.88 2dkvA1 PRO 265 HG2 -0.31 -0.01 0.08 -0.04 2.03 1.75 2dkvA1 PRO 265 HG3 -0.68 0.13 0.10 -0.04 2.03 1.54 2dkvA1 PRO 265 HD2 -0.46 0.08 0.19 -0.04 3.68 3.44 2dkvA1 PRO 265 HD3 -0.95 0.19 0.12 -0.04 3.65 2.97 2dkvA1 SER 266 H 0.00 0.08 0.21 -0.55 8.46 8.20 2dkvA1 SER 266 HA -0.07 0.26 0.81 -0.75 4.49 4.74 2dkvA1 SER 266 HB2 0.01 0.05 0.21 -0.04 3.95 4.18 2dkvA1 SER 266 HB3 0.05 0.13 0.18 -0.04 3.93 4.25 2dkvA1 PRO 267 HA -0.03 0.10 0.55 -0.51 4.44 4.55 2dkvA1 PRO 267 HB2 -0.01 -0.04 0.10 -0.04 2.28 2.29 2dkvA1 PRO 267 HB3 -0.01 0.07 0.04 -0.04 2.02 2.08 2dkvA1 PRO 267 HG2 -0.02 0.06 0.10 -0.04 2.03 2.13 2dkvA1 PRO 267 HG3 -0.03 0.08 0.10 -0.04 2.03 2.14 2dkvA1 PRO 267 HD2 -0.02 0.09 0.25 -0.04 3.68 3.96 2dkvA1 PRO 267 HD3 -0.04 0.23 0.18 -0.04 3.65 3.97 2dkvA1 ALA 268 H 0.01 0.12 -0.16 -0.55 8.40 7.83 2dkvA1 ALA 268 HA 0.01 0.10 0.38 -0.75 4.34 4.07 2dkvA1 ALA 268 HB3 0.03 0.03 0.06 -0.04 1.41 1.48 2dkvA1 ASP 269 H 0.05 -0.03 -0.19 -0.55 8.40 7.68 2dkvA1 ASP 269 HA 0.02 0.09 0.44 -0.75 4.63 4.42 2dkvA1 ASP 269 HB2 0.03 0.07 0.20 -0.04 2.71 2.97 2dkvA1 ASP 269 HB3 0.19 0.19 0.06 -0.04 2.70 3.10 2dkvA1 ALA 270 H -0.03 0.63 -0.15 -0.55 8.40 8.30 2dkvA1 ALA 270 HA -0.03 0.04 0.33 -0.75 4.34 3.92 2dkvA1 ALA 270 HB3 -0.05 0.01 0.04 -0.04 1.41 1.37 2dkvA1 ALA 271 H -0.01 0.59 -0.05 -0.55 8.40 8.38 2dkvA1 ALA 271 HA -0.01 0.02 0.44 -0.75 4.34 4.03 2dkvA1 ALA 271 HB3 -0.01 -0.01 0.12 -0.04 1.41 1.47 2dkvA1 ALA 272 H -0.02 0.26 -0.62 -0.55 8.40 7.48 2dkvA1 ALA 272 HA -0.03 0.09 0.49 -0.75 4.34 4.14 2dkvA1 ALA 272 HB3 -0.06 -0.00 0.12 -0.04 1.41 1.42 2dkvA1 GLY 273 H -0.02 0.43 -0.36 -0.55 8.43 7.94 2dkvA1 GLY 273 HA2 -0.01 -0.00 0.27 -0.51 4.01 3.75 2dkvA1 GLY 273 HA3 -0.02 0.12 0.44 -0.51 4.01 4.04 2dkvA1 ARG 274 H -0.01 0.53 -0.20 -0.55 8.46 8.22 2dkvA1 ARG 274 HA 0.02 0.08 0.73 -0.75 4.34 4.42 2dkvA1 ARG 274 HB2 0.07 -0.07 0.14 -0.04 1.90 2.00 2dkvA1 ARG 274 HB3 0.10 -0.05 -0.03 -0.04 1.80 1.79 2dkvA1 ARG 274 HG2 -0.20 -0.02 -0.13 -0.04 1.67 1.28 2dkvA1 ARG 274 HG3 -0.16 0.04 -0.14 -0.04 1.67 1.37 2dkvA1 ARG 274 HD2 -1.09 -0.08 -0.04 -0.04 3.22 1.96 2dkvA1 ARG 274 HD3 -0.75 0.27 -0.07 -0.04 3.22 2.63 2dkvA1 ALA 275 H 0.08 0.26 0.10 -0.55 8.40 8.29 2dkvA1 ALA 275 HA 0.06 0.16 0.75 -0.75 4.34 4.56 2dkvA1 ALA 275 HB3 0.03 -0.01 -0.03 -0.04 1.41 1.36 2dkvA1 PRO 276 HA 0.46 -0.01 0.33 -0.51 4.44 4.71 2dkvA1 PRO 276 HB2 0.12 -0.03 0.05 -0.04 2.28 2.38 2dkvA1 PRO 276 HB3 0.27 0.09 0.11 -0.04 2.02 2.44 2dkvA1 PRO 276 HG2 -0.02 0.05 0.12 -0.04 2.03 2.14 2dkvA1 PRO 276 HG3 0.01 0.08 0.08 -0.04 2.03 2.16 2dkvA1 PRO 276 HD2 0.02 0.06 0.17 -0.04 3.68 3.88 2dkvA1 PRO 276 HD3 -0.08 0.13 0.23 -0.04 3.65 3.90 2dkvA1 GLY 277 H 0.12 0.20 0.23 -0.55 8.43 8.44 2dkvA1 GLY 277 HA2 0.11 0.06 0.26 -0.51 4.01 3.93 2dkvA1 GLY 277 HA3 0.10 0.32 0.77 -0.51 4.01 4.69 2dkvA1 TYR 278 H 0.19 0.29 0.08 -0.55 8.29 8.30 2dkvA1 TYR 278 HA -0.13 0.02 0.34 -0.75 4.56 4.04 2dkvA1 TYR 278 HB2 -0.24 0.09 0.14 -0.04 3.06 3.00 2dkvA1 TYR 278 HB3 -0.06 0.03 0.12 -0.04 2.98 3.03 2dkvA1 TYR 278 HD2 -0.33 0.09 0.01 -0.04 7.15 6.88 2dkvA1 TYR 278 HE2 -0.09 0.02 -0.17 -0.04 6.85 6.56 2dkvA1 GLY 279 H 0.05 0.54 -0.14 -0.55 8.43 8.33 2dkvA1 GLY 279 HA2 -0.12 -0.01 0.07 -0.51 4.01 3.44 2dkvA1 GLY 279 HA3 -0.07 0.31 -0.18 -0.51 4.01 3.56 2dkvA1 VAL 280 H -0.04 0.32 -0.22 -0.55 8.24 7.74 2dkvA1 VAL 280 HA -0.06 0.04 0.49 -0.75 4.13 3.85 2dkvA1 VAL 280 HB -0.10 0.08 0.00 -0.04 2.12 2.05 2dkvA1 VAL 280 HG13 -0.35 -0.01 -0.20 -0.04 0.97 0.38 2dkvA1 VAL 280 HG23 0.10 0.03 -0.15 -0.04 0.95 0.88 2dkvA1 ILE 281 H -0.18 0.30 -0.27 -0.55 8.25 7.54 2dkvA1 ILE 281 HA -0.27 0.04 0.56 -0.75 4.18 3.75 2dkvA1 ILE 281 HB -0.35 0.22 0.20 -0.04 1.89 1.91 2dkvA1 ILE 281 HG12 -0.44 -0.06 0.08 -0.04 1.49 1.03 2dkvA1 ILE 281 HG13 -0.23 -0.01 0.01 -0.04 1.21 0.94 2dkvA1 ILE 281 HG23 -0.15 -0.01 -0.09 -0.04 0.93 0.64 2dkvA1 ILE 281 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.79 2dkvA1 THR 282 H -0.33 0.55 -0.06 -0.55 8.28 7.90 2dkvA1 THR 282 HA -0.17 0.04 0.42 -0.75 4.39 3.93 2dkvA1 THR 282 HB -0.17 0.19 0.09 -0.04 4.32 4.38 2dkvA1 THR 282 HG23 -0.10 -0.04 -0.19 -0.04 1.22 0.85 2dkvA1 ASN 283 H -0.08 0.43 -0.36 -0.55 8.53 7.97 2dkvA1 ASN 283 HA 0.01 -0.09 0.44 -0.75 4.76 4.37 2dkvA1 ASN 283 HB2 -0.06 0.08 0.12 -0.04 2.88 2.98 2dkvA1 ASN 283 HB3 0.14 0.20 0.13 -0.04 2.79 3.21 2dkvA1 ASN 283 HD21 -0.26 0.45 -0.20 -0.04 7.03 6.98 2dkvA1 ASN 283 HD22 -0.22 -0.04 -0.10 -0.04 7.74 7.35 2dkvA1 ILE 284 H -0.00 0.52 -0.14 -0.55 8.25 8.08 2dkvA1 ILE 284 HA -0.13 -0.03 0.40 -0.75 4.18 3.67 2dkvA1 ILE 284 HB -0.18 0.13 0.22 -0.04 1.89 2.02 2dkvA1 ILE 284 HG12 -0.70 -0.02 0.02 -0.04 1.49 0.75 2dkvA1 ILE 284 HG13 -0.20 0.06 0.05 -0.04 1.21 1.09 2dkvA1 ILE 284 HG23 -0.24 -0.02 -0.10 -0.04 0.93 0.53 2dkvA1 ILE 284 HD13 -0.52 -0.04 -0.20 -0.04 0.88 0.07 2dkvA1 VAL 285 H -0.00 0.44 -0.20 -0.55 8.24 7.93 2dkvA1 VAL 285 HA 0.14 0.07 0.36 -0.75 4.13 3.94 2dkvA1 VAL 285 HB -0.03 -0.01 0.12 -0.04 2.12 2.17 2dkvA1 VAL 285 HG13 -0.10 -0.00 -0.11 -0.04 0.97 0.71 2dkvA1 VAL 285 HG23 0.08 0.03 -0.01 -0.04 0.95 1.02 2dkvA1 ASN 286 H 0.01 0.59 -0.04 -0.55 8.53 8.54 2dkvA1 ASN 286 HA 0.05 0.16 0.70 -0.75 4.76 4.92 2dkvA1 ASN 286 HB2 0.02 0.10 -0.34 -0.04 2.88 2.62 2dkvA1 ASN 286 HB3 0.03 -0.06 0.04 -0.04 2.79 2.75 2dkvA1 ASN 286 HD21 0.07 0.01 0.01 -0.04 7.03 7.08 2dkvA1 ASN 286 HD22 0.07 -0.02 -0.01 -0.04 7.74 7.74 2dkvA1 GLY 287 H 0.06 0.67 0.10 -0.55 8.43 8.72 2dkvA1 GLY 287 HA2 0.01 -0.04 0.21 -0.51 4.01 3.69 2dkvA1 GLY 287 HA3 0.05 0.06 0.44 -0.51 4.01 4.05 2dkvA1 GLY 288 H 0.07 0.12 -0.22 -0.55 8.43 7.85 2dkvA1 GLY 288 HA2 0.06 0.12 0.32 -0.51 4.01 4.00 2dkvA1 GLY 288 HA3 0.07 0.01 0.29 -0.51 4.01 3.87 2dkvA1 LEU 289 H 0.08 0.24 -0.23 -0.55 8.37 7.91 2dkvA1 LEU 289 HA 0.11 0.17 0.68 -0.75 4.35 4.55 2dkvA1 LEU 289 HB2 0.08 0.07 0.11 -0.04 1.64 1.87 2dkvA1 LEU 289 HB3 0.10 -0.04 -0.13 -0.04 1.64 1.53 2dkvA1 LEU 289 HG 0.08 -0.03 -0.05 -0.04 1.64 1.60 2dkvA1 LEU 289 HD13 0.08 -0.00 -0.01 -0.04 0.93 0.95 2dkvA1 LEU 289 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 2dkvA1 GLU 290 H 0.07 0.31 0.03 -0.55 8.60 8.47 2dkvA1 GLU 290 HA 0.19 0.15 0.63 -0.75 4.29 4.51 2dkvA1 GLU 290 HB2 0.02 0.06 -0.11 -0.04 2.09 2.01 2dkvA1 GLU 290 HB3 0.04 -0.19 -0.01 -0.04 1.99 1.78 2dkvA1 GLU 290 HG2 0.10 -0.05 -0.10 -0.04 2.34 2.25 2dkvA1 GLU 290 HG3 0.07 0.09 -0.04 -0.04 2.34 2.42 2dkvA1 CYS 291 H -0.00 0.54 -0.02 -0.55 8.50 8.47 2dkvA1 CYS 291 HA -0.15 0.01 0.68 -0.75 4.58 4.37 2dkvA1 CYS 291 HB2 -0.04 0.08 0.08 -0.04 2.97 3.05 2dkvA1 CYS 291 HB3 -0.07 0.17 0.03 -0.04 2.97 3.05 2dkvA1 GLY 292 H -0.09 0.28 0.20 -0.55 8.43 8.28 2dkvA1 GLY 292 HA2 -0.02 -0.10 0.06 -0.51 4.01 3.44 2dkvA1 GLY 292 HA3 -0.02 0.14 0.31 -0.51 4.01 3.93 2dkvA1 HIS 293 H -0.39 0.09 -0.24 -0.55 8.41 7.32 2dkvA1 HIS 293 HA 0.02 0.16 0.83 -0.75 4.63 4.89 2dkvA1 HIS 293 HB2 0.01 -0.08 0.15 -0.04 3.26 3.31 2dkvA1 HIS 293 HB3 0.02 0.06 -0.12 -0.04 3.20 3.12 2dkvA1 HIS 293 HD2 0.03 0.10 -0.20 -0.04 6.97 6.86 2dkvA1 HIS 293 HE1 0.04 -0.18 -0.04 -0.04 7.75 7.53 2dkvA1 GLY 294 H 0.02 0.48 0.11 -0.55 8.43 8.50 2dkvA1 GLY 294 HA2 -0.01 -0.05 0.29 -0.51 4.01 3.73 2dkvA1 GLY 294 HA3 -0.01 0.14 0.45 -0.51 4.01 4.08 2dkvA1 PRO 295 HA -1.55 -0.10 0.48 -0.51 4.44 2.76 2dkvA1 PRO 295 HB2 -0.20 0.05 0.05 -0.04 2.28 2.14 2dkvA1 PRO 295 HB3 -0.38 -0.01 0.07 -0.04 2.02 1.65 2dkvA1 PRO 295 HG2 -0.16 0.06 0.08 -0.04 2.03 1.97 2dkvA1 PRO 295 HG3 -0.36 -0.00 0.08 -0.04 2.03 1.70 2dkvA1 PRO 295 HD2 -0.12 0.18 0.22 -0.04 3.68 3.91 2dkvA1 PRO 295 HD3 -0.18 0.07 0.16 -0.04 3.65 3.66 2dkvA1 ASP 296 H -0.13 0.11 0.19 -0.55 8.40 8.02 2dkvA1 ASP 296 HA 0.07 0.19 0.83 -0.75 4.63 4.96 2dkvA1 ASP 296 HB2 0.14 0.33 -0.13 -0.04 2.71 3.01 2dkvA1 ASP 296 HB3 0.17 -0.14 0.18 -0.04 2.70 2.87 2dkvA1 ASP 297 H 0.07 0.28 0.14 -0.55 8.40 8.35 2dkvA1 ASP 297 HA 0.09 0.04 0.38 -0.75 4.63 4.39 2dkvA1 ASP 297 HB2 0.08 0.05 0.10 -0.04 2.71 2.90 2dkvA1 ASP 297 HB3 0.09 0.05 0.04 -0.04 2.70 2.84 2dkvA1 ARG 298 H 0.11 0.13 -0.19 -0.55 8.46 7.96 2dkvA1 ARG 298 HA 0.19 0.15 0.51 -0.75 4.34 4.43 2dkvA1 ARG 298 HB2 0.08 -0.01 0.04 -0.04 1.90 1.97 2dkvA1 ARG 298 HB3 0.07 0.10 -0.02 -0.04 1.80 1.90 2dkvA1 ARG 298 HG2 0.21 0.09 -0.00 -0.04 1.67 1.93 2dkvA1 ARG 298 HG3 0.13 -0.13 0.02 -0.04 1.67 1.65 2dkvA1 ARG 298 HD2 0.12 0.05 -0.04 -0.04 3.22 3.32 2dkvA1 ARG 298 HD3 0.11 0.04 -0.02 -0.04 3.22 3.31 2dkvA1 VAL 299 H 0.09 0.14 -0.15 -0.55 8.24 7.77 2dkvA1 VAL 299 HA -0.05 0.10 0.45 -0.75 4.13 3.88 2dkvA1 VAL 299 HB 0.33 0.09 0.18 -0.04 2.12 2.68 2dkvA1 VAL 299 HG13 -0.15 -0.05 -0.02 -0.04 0.97 0.71 2dkvA1 VAL 299 HG23 0.05 0.02 -0.01 -0.04 0.95 0.97 2dkvA1 ALA 300 H 0.17 0.51 -0.05 -0.55 8.40 8.49 2dkvA1 ALA 300 HA 0.15 0.01 0.43 -0.75 4.34 4.16 2dkvA1 ALA 300 HB3 0.15 0.01 0.06 -0.04 1.41 1.59 2dkvA1 ASN 301 H 0.14 0.53 -0.24 -0.55 8.53 8.42 2dkvA1 ASN 301 HA 0.35 -0.03 0.43 -0.75 4.76 4.76 2dkvA1 ASN 301 HB2 0.29 0.03 0.13 -0.04 2.88 3.29 2dkvA1 ASN 301 HB3 0.32 0.16 0.17 -0.04 2.79 3.40 2dkvA1 ASN 301 HD21 0.23 0.01 -0.08 -0.04 7.03 7.15 2dkvA1 ASN 301 HD22 0.24 -0.05 -0.03 -0.04 7.74 7.86 2dkvA1 ARG 302 H -0.00 0.47 -0.14 -0.55 8.46 8.24 2dkvA1 ARG 302 HA 0.31 0.10 0.48 -0.75 4.34 4.47 2dkvA1 ARG 302 HB2 0.04 0.10 0.16 -0.04 1.90 2.15 2dkvA1 ARG 302 HB3 0.13 -0.05 -0.03 -0.04 1.80 1.82 2dkvA1 ARG 302 HG2 -0.12 0.03 0.06 -0.04 1.67 1.59 2dkvA1 ARG 302 HG3 -0.64 0.20 0.09 -0.04 1.67 1.28 2dkvA1 ARG 302 HD2 -0.15 -0.09 -0.00 -0.04 3.22 2.93 2dkvA1 ARG 302 HD3 -0.16 -0.02 0.00 -0.04 3.22 3.00 2dkvA1 ILE 303 H 0.12 0.56 -0.12 -0.55 8.25 8.27 2dkvA1 ILE 303 HA 0.09 0.01 0.57 -0.75 4.18 4.10 2dkvA1 ILE 303 HB 0.04 0.10 0.16 -0.04 1.89 2.15 2dkvA1 ILE 303 HG12 0.20 0.02 -0.01 -0.04 1.49 1.66 2dkvA1 ILE 303 HG13 0.14 0.20 0.05 -0.04 1.21 1.57 2dkvA1 ILE 303 HG23 -0.00 -0.03 -0.10 -0.04 0.93 0.75 2dkvA1 ILE 303 HD13 0.00 -0.06 -0.21 -0.04 0.88 0.57 2dkvA1 GLY 304 H -0.24 0.66 -0.03 -0.55 8.43 8.27 2dkvA1 GLY 304 HA2 -0.66 -0.04 0.36 -0.51 4.01 3.16 2dkvA1 GLY 304 HA3 -1.97 0.04 0.31 -0.51 4.01 1.88 2dkvA1 PHE 305 H -0.33 0.52 -0.16 -0.55 8.34 7.82 2dkvA1 PHE 305 HA -0.47 0.06 0.60 -0.75 4.62 4.06 2dkvA1 PHE 305 HB2 -0.01 0.17 0.24 -0.04 3.15 3.50 2dkvA1 PHE 305 HB3 -0.21 -0.03 0.06 -0.04 3.06 2.84 2dkvA1 PHE 305 HD2 0.02 0.11 0.02 -0.04 7.28 7.38 2dkvA1 PHE 305 HE2 0.26 -0.07 -0.19 -0.04 7.38 7.34 2dkvA1 PHE 305 HZ 0.26 -0.07 -0.22 -0.04 7.32 7.25 2dkvA1 TYR 306 H 0.06 0.51 -0.04 -0.55 8.29 8.27 2dkvA1 TYR 306 HA -0.06 0.05 0.40 -0.75 4.56 4.20 2dkvA1 TYR 306 HB2 -0.53 0.04 0.17 -0.04 3.06 2.71 2dkvA1 TYR 306 HB3 -0.56 0.07 0.24 -0.04 2.98 2.68 2dkvA1 TYR 306 HD2 -0.37 0.02 -0.14 -0.04 7.15 6.63 2dkvA1 TYR 306 HE2 -0.06 0.07 0.02 -0.04 6.85 6.83 2dkvA1 GLN 307 H -0.24 0.75 -0.10 -0.55 8.47 8.33 2dkvA1 GLN 307 HA -0.31 -0.04 0.44 -0.75 4.36 3.70 2dkvA1 GLN 307 HB2 -0.25 0.11 0.14 -0.04 2.15 2.11 2dkvA1 GLN 307 HB3 -0.15 -0.06 0.01 -0.04 2.02 1.78 2dkvA1 GLN 307 HG2 -0.16 -0.08 0.03 -0.04 2.40 2.14 2dkvA1 GLN 307 HG3 -0.18 0.14 0.05 -0.04 2.39 2.37 2dkvA1 GLN 307 HE21 -0.03 -0.04 -0.04 -0.04 6.97 6.82 2dkvA1 GLN 307 HE22 -0.06 -0.03 -0.02 -0.04 7.69 7.55 2dkvA1 ARG 308 H -0.27 0.60 -0.06 -0.55 8.46 8.18 2dkvA1 ARG 308 HA -0.03 -0.04 0.44 -0.75 4.34 3.96 2dkvA1 ARG 308 HB2 -0.06 -0.04 0.18 -0.04 1.90 1.95 2dkvA1 ARG 308 HB3 -0.19 0.15 0.25 -0.04 1.80 1.97 2dkvA1 ARG 308 HG2 0.17 0.00 -0.12 -0.04 1.67 1.68 2dkvA1 ARG 308 HG3 0.06 -0.09 0.08 -0.04 1.67 1.68 2dkvA1 ARG 308 HD2 0.12 -0.11 -0.04 -0.04 3.22 3.15 2dkvA1 ARG 308 HD3 0.16 0.26 -0.03 -0.04 3.22 3.57 2dkvA1 TYR 309 H -0.08 0.61 -0.16 -0.55 8.29 8.11 2dkvA1 TYR 309 HA 0.08 0.02 0.35 -0.75 4.56 4.26 2dkvA1 TYR 309 HB2 0.14 0.10 0.14 -0.04 3.06 3.40 2dkvA1 TYR 309 HB3 0.28 -0.09 0.01 -0.04 2.98 3.14 2dkvA1 TYR 309 HD2 0.14 0.02 -0.13 -0.04 7.15 7.15 2dkvA1 TYR 309 HE2 0.10 0.15 -0.22 -0.04 6.85 6.83 2dkvA1 CYS 310 H -0.02 0.66 -0.04 -0.55 8.50 8.56 2dkvA1 CYS 310 HA 0.09 -0.02 0.40 -0.75 4.58 4.29 2dkvA1 CYS 310 HB2 -0.29 0.07 0.13 -0.04 2.97 2.83 2dkvA1 CYS 310 HB3 -0.15 0.10 -0.21 -0.04 2.97 2.66 2dkvA1 GLY 311 H -0.03 0.60 -0.11 -0.55 8.43 8.35 2dkvA1 GLY 311 HA2 0.00 -0.05 0.44 -0.51 4.01 3.90 2dkvA1 GLY 311 HA3 0.00 0.07 0.33 -0.51 4.01 3.90 2dkvA1 ALA 312 H 0.08 0.57 -0.08 -0.55 8.40 8.42 2dkvA1 ALA 312 HA -0.02 -0.02 0.43 -0.75 4.34 3.98 2dkvA1 ALA 312 HB3 -0.05 0.01 0.09 -0.04 1.41 1.41 2dkvA1 PHE 313 H 0.22 0.53 -0.17 -0.55 8.34 8.37 2dkvA1 PHE 313 HA -0.00 0.06 0.74 -0.75 4.62 4.67 2dkvA1 PHE 313 HB2 0.01 0.09 0.12 -0.04 3.15 3.33 2dkvA1 PHE 313 HB3 0.01 -0.11 0.05 -0.04 3.06 2.96 2dkvA1 PHE 313 HD2 0.03 0.12 -0.02 -0.04 7.28 7.36 2dkvA1 PHE 313 HE2 -0.00 0.09 -0.07 -0.04 7.38 7.36 2dkvA1 PHE 313 HZ 0.01 -0.08 -0.09 -0.04 7.32 7.12 2dkvA1 GLY 314 H 0.08 0.49 -0.36 -0.55 8.43 8.09 2dkvA1 GLY 314 HA2 0.03 0.01 0.33 -0.51 4.01 3.87 2dkvA1 GLY 314 HA3 0.05 -0.04 0.40 -0.51 4.01 3.91 2dkvA1 ILE 315 H 0.06 0.60 -0.06 -0.55 8.25 8.30 2dkvA1 ILE 315 HA 0.01 0.13 0.95 -0.75 4.18 4.51 2dkvA1 ILE 315 HB -0.01 -0.08 0.12 -0.04 1.89 1.89 2dkvA1 ILE 315 HG12 0.06 0.07 -0.08 -0.04 1.49 1.49 2dkvA1 ILE 315 HG13 -0.04 0.01 -0.35 -0.04 1.21 0.80 2dkvA1 ILE 315 HG23 0.03 0.05 -0.16 -0.04 0.93 0.80 2dkvA1 ILE 315 HD13 -0.10 -0.01 -0.12 -0.04 0.88 0.60 2dkvA1 GLY 316 H -0.01 0.08 0.13 -0.55 8.43 8.09 2dkvA1 GLY 316 HA2 -0.05 0.13 0.68 -0.51 4.01 4.26 2dkvA1 GLY 316 HA3 -0.02 -0.04 0.33 -0.51 4.01 3.77 2dkvA1 THR 317 H -0.09 0.12 0.15 -0.55 8.28 7.91 2dkvA1 THR 317 HA -0.28 0.16 0.53 -0.75 4.39 4.04 2dkvA1 THR 317 HB -0.12 -0.02 0.04 -0.04 4.32 4.18 2dkvA1 THR 317 HG23 -0.48 0.01 -0.03 -0.04 1.22 0.68 2dkvA1 GLY 318 H 0.01 -0.08 -0.17 -0.55 8.43 7.64 2dkvA1 GLY 318 HA2 0.04 -0.03 0.27 -0.51 4.01 3.78 2dkvA1 GLY 318 HA3 0.09 0.20 0.64 -0.51 4.01 4.43 2dkvA1 GLY 319 H 0.06 0.14 0.12 -0.55 8.43 8.20 2dkvA1 GLY 319 HA2 0.05 0.14 0.75 -0.51 4.01 4.43 2dkvA1 GLY 319 HA3 0.04 0.03 0.36 -0.51 4.01 3.93 2dkvA1 ASN 320 H 0.04 0.10 0.15 -0.55 8.53 8.27 2dkvA1 ASN 320 HA 0.02 -0.01 0.34 -0.75 4.76 4.35 2dkvA1 ASN 320 HB2 0.06 0.32 -0.09 -0.04 2.88 3.14 2dkvA1 ASN 320 HB3 0.04 0.04 0.07 -0.04 2.79 2.90 2dkvA1 ASN 320 HD21 0.03 -0.07 -0.06 -0.04 7.03 6.89 2dkvA1 ASN 320 HD22 0.06 0.53 -0.13 -0.04 7.74 8.17 2dkvA1 LEU 321 H 0.03 0.06 -0.03 -0.55 8.37 7.88 2dkvA1 LEU 321 HA 0.15 0.06 0.15 -0.75 4.35 3.95 2dkvA1 LEU 321 HB2 0.03 -0.06 0.03 -0.04 1.64 1.59 2dkvA1 LEU 321 HB3 0.09 0.03 -0.04 -0.04 1.64 1.67 2dkvA1 LEU 321 HG 0.07 -0.03 -0.09 -0.04 1.64 1.54 2dkvA1 LEU 321 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 2dkvA1 LEU 321 HD23 0.20 0.02 -0.14 -0.04 0.89 0.92 2dkvA1 ASP 322 H -0.10 0.01 -0.15 -0.55 8.40 7.61 2dkvA1 ASP 322 HA -0.30 0.28 0.87 -0.75 4.63 4.73 2dkvA1 ASP 322 HB2 -1.83 -0.06 0.11 -0.04 2.71 0.88 2dkvA1 ASP 322 HB3 -0.62 0.06 -0.04 -0.04 2.70 2.05 2dkvA1 CYS 323 H -0.42 0.18 0.11 -0.55 8.50 7.83 2dkvA1 CYS 323 HA -0.12 0.24 0.66 -0.75 4.58 4.60 2dkvA1 CYS 323 HB2 -0.10 0.05 0.11 -0.04 2.97 2.99 2dkvA1 CYS 323 HB3 -0.12 0.27 -0.13 -0.04 2.97 2.95 2dkvA1 TYR 324 H -0.34 0.07 -0.07 -0.55 8.29 7.40 2dkvA1 TYR 324 HA -0.10 0.20 0.30 -0.75 4.56 4.20 2dkvA1 TYR 324 HB2 -0.01 0.02 -0.06 -0.04 3.06 2.97 2dkvA1 TYR 324 HB3 -0.02 -0.03 -0.14 -0.04 2.98 2.75 2dkvA1 TYR 324 HD2 -0.03 0.13 -0.06 -0.04 7.15 7.16 2dkvA1 TYR 324 HE2 0.01 0.04 0.04 -0.04 6.85 6.90 2dkvA1 ASN 325 H 0.03 0.03 -0.39 -0.55 8.53 7.65 2dkvA1 ASN 325 HA 0.03 0.23 0.74 -0.75 4.76 5.00 2dkvA1 ASN 325 HB2 0.02 0.03 -0.02 -0.04 2.88 2.87 2dkvA1 ASN 325 HB3 0.02 0.06 0.10 -0.04 2.79 2.93 2dkvA1 ASN 325 HD21 0.10 -0.02 -0.09 -0.04 7.03 6.98 2dkvA1 ASN 325 HD22 0.05 0.03 -0.07 -0.04 7.74 7.71 2dkvA1 GLN 326 H -0.03 0.17 -0.23 -0.55 8.47 7.82 2dkvA1 GLN 326 HA -0.05 0.38 0.73 -0.75 4.36 4.66 2dkvA1 GLN 326 HB2 -0.09 -0.07 -0.02 -0.04 2.15 1.93 2dkvA1 GLN 326 HB3 -0.13 0.14 -0.16 -0.04 2.02 1.83 2dkvA1 GLN 326 HG2 -0.05 0.35 -0.21 -0.04 2.40 2.45 2dkvA1 GLN 326 HG3 -0.06 -0.30 -0.08 -0.04 2.39 1.91 2dkvA1 GLN 326 HE21 -0.03 -0.10 -0.16 -0.04 6.97 6.64 2dkvA1 GLN 326 HE22 -0.03 0.03 0.04 -0.04 7.69 7.68 2dkvA1 ARG 327 H -0.07 0.52 0.24 -0.55 8.46 8.60 2dkvA1 ARG 327 HA -0.03 0.11 0.55 -0.75 4.34 4.21 2dkvA1 ARG 327 HB2 -0.04 0.00 0.13 -0.04 1.90 1.95 2dkvA1 ARG 327 HB3 -0.09 0.00 0.05 -0.04 1.80 1.72 2dkvA1 ARG 327 HG2 -0.04 0.34 -0.20 -0.04 1.67 1.73 2dkvA1 ARG 327 HG3 -0.01 0.00 0.02 -0.04 1.67 1.63 2dkvA1 ARG 327 HD2 -0.02 -0.05 -0.03 -0.04 3.22 3.08 2dkvA1 ARG 327 HD3 -0.03 0.00 -0.08 -0.04 3.22 3.06 2dkvA1 PRO 328 HA -0.06 -0.04 0.42 -0.51 4.44 4.24 2dkvA1 PRO 328 HB2 0.03 0.10 -0.16 -0.04 2.28 2.21 2dkvA1 PRO 328 HB3 0.04 -0.18 -0.40 -0.04 2.02 1.44 2dkvA1 PRO 328 HG2 0.04 0.09 -0.00 -0.04 2.03 2.12 2dkvA1 PRO 328 HG3 0.01 0.14 -0.08 -0.04 2.03 2.06 2dkvA1 PRO 328 HD2 0.00 0.03 0.12 -0.04 3.68 3.79 2dkvA1 PRO 328 HD3 -0.01 0.25 0.14 -0.04 3.65 3.99 2dkvA1 PHE 329 H 0.08 0.11 0.06 -0.55 8.34 8.03 2dkvA1 PHE 329 HA -0.01 0.09 0.30 -0.75 4.62 4.25 2dkvA1 PHE 329 HB2 -0.04 -0.02 0.04 -0.04 3.15 3.09 2dkvA1 PHE 329 HB3 -0.04 -0.04 -0.15 -0.04 3.06 2.79 2dkvA1 PHE 329 HD2 -0.06 -0.02 -0.16 -0.04 7.28 7.00 2dkvA1 PHE 329 HE2 -0.10 0.03 0.02 -0.04 7.38 7.29 2dkvA1 PHE 329 HZ -0.37 -0.05 -0.03 -0.04 7.32 6.83 2dkvA1 ASN 330 H 0.14 0.02 -0.30 -0.55 8.53 7.84 2dkvA1 ASN 330 HA 0.07 0.13 0.19 -0.75 4.76 4.40 2dkvA1 ASN 330 HB2 0.05 0.03 0.01 -0.04 2.88 2.92 2dkvA1 ASN 330 HB3 0.08 0.01 -0.00 -0.04 2.79 2.83 2dkvA1 ASN 330 HD21 0.06 0.02 0.02 -0.04 7.03 7.08 2dkvA1 ASN 330 HD22 0.05 0.02 0.00 -0.04 7.74 7.77